For BMRB entry 25573: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 123.208 -3.842 RESID 3 (N): HA 4.583 4.583 5.010 -0.427 RESID 3 (N): CA 51.391 51.391 52.512 -1.121 RESID 3 (N): CB 35.712 35.712 37.080 -1.368 RESID 3 (N): H 8.596 8.596 8.485 0.111 RESID 4 (G): N 112.829 112.829 110.230 2.599 RESID 4 (G): CA 42.702 42.702 45.156 -2.454 RESID 4 (G): H 8.073 8.073 8.000 0.073 RESID 5 (A): N 123.630 123.630 121.935 1.695 RESID 5 (A): HA 4.403 4.403 4.689 -0.286 RESID 5 (A): CA 49.640 49.640 52.620 -2.980 RESID 5 (A): CB 16.414 16.414 19.859 -3.445 RESID 5 (A): H 8.008 8.008 8.374 -0.366 RESID 6 (S): N 114.866 114.866 113.954 0.912 RESID 6 (S): HA 4.270 4.270 4.780 -0.510 RESID 6 (S): CA 56.023 56.023 57.752 -1.729 RESID 6 (S): CB 60.936 60.936 64.816 -3.880 RESID 6 (S): H 8.293 8.293 8.090 0.203 RESID 7 (R): N 119.250 119.250 123.366 -4.116 RESID 7 (R): CA 59.506 59.506 59.445 0.061 RESID 7 (R): CB 30.422 30.422 30.147 0.275 RESID 7 (R): H 8.305 8.305 8.638 -0.333 RESID 8 (D): N 119.662 119.662 118.549 1.113 RESID 8 (D): HA 4.153 4.153 4.450 -0.297 RESID 8 (D): CA 56.554 56.554 57.682 -1.128 RESID 8 (D): CB 26.501 26.501 40.159 -13.658 RESID 8 (D): H 7.915 7.915 8.801 -0.886 RESID 9 (W): N 121.861 121.861 121.985 -0.124 RESID 9 (W): HA 4.116 4.116 4.499 -0.383 RESID 9 (W): CA 55.962 55.962 59.878 -3.916 RESID 9 (W): CB 28.022 28.022 29.709 -1.687 RESID 9 (W): H 8.222 8.222 7.877 0.345 RESID 10 (K): N 118.681 118.681 119.412 -0.731 RESID 10 (K): HA 4.282 4.282 3.957 0.325 RESID 10 (K): CA 58.899 58.899 59.669 -0.770 RESID 10 (K): CB 28.039 28.039 32.377 -4.338 RESID 10 (K): H 8.003 8.003 8.351 -0.348 RESID 11 (M): N 119.366 119.366 118.646 0.720 RESID 11 (M): HA 4.559 4.559 4.187 0.372 RESID 11 (M): CA 53.485 53.485 58.088 -4.603 RESID 11 (M): H 8.041 8.041 8.161 -0.120 RESID 12 (A): N 122.650 122.650 122.490 0.160 RESID 12 (A): HA 4.209 4.209 4.031 0.178 RESID 12 (A): CA 59.799 59.799 54.882 4.917 RESID 12 (A): CB 17.772 17.772 18.145 -0.374 RESID 12 (A): H 7.904 7.904 7.856 0.048 RESID 13 (I): N 117.322 117.322 118.201 -0.879 RESID 13 (I): CA 64.578 64.578 63.255 1.323 RESID 13 (I): CB 28.903 28.903 36.686 -7.783 RESID 13 (I): H 8.380 8.380 7.813 0.567 RESID 15 (R): CA 59.916 59.916 59.350 0.566 RESID 16 (C): N 116.263 116.263 119.472 -3.209 RESID 16 (C): HA 4.045 4.045 4.111 -0.066 RESID 16 (C): CA 59.784 59.784 62.679 -2.895 RESID 16 (C): CB 28.810 28.810 26.819 1.991 RESID 16 (C): H 7.799 7.799 7.996 -0.197 RESID 17 (S): N 114.606 114.606 115.399 -0.793 RESID 17 (S): HA 4.952 4.952 4.445 0.507 RESID 17 (S): CA 58.171 58.171 61.171 -3.000 RESID 17 (S): CB 60.740 60.740 62.911 -2.171 RESID 17 (S): H 7.830 7.830 8.313 -0.483 RESID 18 (N): N 116.143 116.143 119.623 -3.480 RESID 18 (N): HA 5.008 5.008 4.852 0.156 RESID 18 (N): CA 50.475 50.475 53.038 -2.563 RESID 18 (N): CB 37.289 37.289 38.992 -1.703 RESID 18 (N): H 7.557 7.557 8.107 -0.550 RESID 19 (V): N 121.616 121.616 119.445 2.171 RESID 19 (V): HA 3.499 3.499 4.219 -0.720 RESID 19 (V): CA 59.730 59.730 61.507 -1.777 RESID 19 (V): CB 29.042 29.042 34.645 -5.603 RESID 19 (V): H 7.919 7.919 7.688 0.231 RESID 20 (A): N 129.139 129.139 128.084 1.055 RESID 20 (A): HA 4.795 4.795 4.863 -0.068 RESID 20 (A): C 169.500 169.500 177.565 -8.065 RESID 20 (A): CA 49.415 49.415 50.280 -0.865 RESID 20 (A): CB 17.716 17.716 20.995 -3.279 RESID 20 (A): H 8.150 8.150 8.190 -0.040 RESID 21 (V): N 120.390 120.390 118.984 1.406 RESID 21 (V): HA 3.767 3.767 3.810 -0.043 RESID 21 (V): CA 63.578 63.578 64.706 -1.128 RESID 21 (V): CB 29.746 29.746 31.864 -2.118 RESID 21 (V): H 8.319 8.319 7.893 0.426 RESID 22 (G): N 108.884 108.884 106.195 2.689 RESID 22 (G): CA 41.968 41.968 44.271 -2.303 RESID 22 (G): H 8.221 8.221 7.803 0.418 RESID 23 (V): N 117.439 117.439 117.111 0.328 RESID 23 (V): HA 4.238 4.238 4.411 -0.173 RESID 23 (V): CA 59.088 59.088 62.818 -3.729 RESID 23 (V): CB 30.434 30.434 33.141 -2.707 RESID 23 (V): H 8.003 8.003 8.002 0.001 RESID 24 (G): N 112.616 112.616 107.523 5.093 RESID 24 (G): CA 42.779 42.779 45.658 -2.879 RESID 24 (G): H 8.716 8.716 8.490 0.226 RESID 25 (G): N 108.753 108.753 107.737 1.016 RESID 25 (G): CA 42.000 42.000 45.160 -3.160 RESID 25 (G): H 8.286 8.286 7.931 0.355 RESID 26 (K): HA 4.376 4.376 3.939 0.437 RESID 26 (K): CA 53.512 53.512 56.786 -3.274 RESID 27 (S): HA 4.922 4.922 4.368 0.554 RESID 27 (S): CA 56.876 56.876 57.775 -0.899 RESID 27 (S): CB 64.578 64.578 63.972 0.606 RESID 27 (S): H 7.831 7.831 8.080 -0.249 RESID 28 (K): N 122.919 122.919 123.973 -1.054 RESID 28 (K): HA 4.184 4.184 4.392 -0.208 RESID 28 (K): CA 56.539 56.539 56.030 0.509 RESID 28 (K): CB 33.366 33.366 33.090 0.276 RESID 28 (K): H 8.589 8.589 8.178 0.411 RESID 29 (K): N 120.917 120.917 122.886 -1.969 RESID 29 (K): HA 4.383 4.383 4.831 -0.448 RESID 29 (K): CA 53.535 53.535 55.117 -1.582 RESID 29 (K): CB 32.076 32.076 34.864 -2.788 RESID 29 (K): H 8.471 8.471 8.166 0.305 RESID 30 (F): N 119.366 119.366 119.969 -0.603 RESID 30 (F): HA 3.858 3.858 4.475 -0.617 RESID 30 (F): CA 58.172 58.172 58.177 -0.005 RESID 30 (F): CB 38.242 38.242 39.872 -1.630 RESID 30 (F): H 8.000 8.000 8.182 -0.182 RESID 31 (G): N 106.991 106.991 104.984 2.007 RESID 31 (G): CA 40.936 40.936 44.617 -3.681 RESID 31 (G): H 8.404 8.404 7.587 0.817 RESID 32 (E): N 120.491 120.491 119.481 1.010 RESID 32 (E): HA 4.112 4.112 4.197 -0.085 RESID 32 (E): CA 58.171 58.171 59.382 -1.211 RESID 32 (E): CB 27.306 27.306 29.302 -1.996 RESID 32 (E): H 9.168 9.168 8.877 0.291 RESID 33 (G): N 109.241 109.241 106.809 2.432 RESID 33 (G): CA 43.591 43.591 46.744 -3.153 RESID 33 (G): H 8.613 8.613 8.511 0.102 RESID 34 (N): N 118.241 118.241 121.046 -2.805 RESID 34 (N): HA 4.038 4.038 4.546 -0.508 RESID 34 (N): CA 54.463 54.463 55.295 -0.832 RESID 34 (N): CB 36.394 36.394 38.145 -1.751 RESID 34 (N): H 7.897 7.897 7.377 0.520 RESID 35 (F): N 117.116 117.116 118.797 -1.681 RESID 35 (F): HA 4.088 4.088 4.257 -0.169 RESID 35 (F): CA 59.312 59.312 60.311 -0.999 RESID 35 (F): CB 35.828 35.828 37.584 -1.756 RESID 35 (F): H 7.180 7.180 7.590 -0.410 RESID 36 (R): N 117.825 117.825 118.873 -1.048 RESID 36 (R): HA 3.572 3.572 4.092 -0.520 RESID 36 (R): CA 58.242 58.242 58.934 -0.693 RESID 36 (R): CB 33.997 33.997 29.121 4.876 RESID 36 (R): H 8.278 8.278 8.370 -0.092 RESID 37 (W): N 118.845 118.845 122.484 -3.639 RESID 37 (W): HA 4.134 4.134 4.267 -0.133 RESID 37 (W): CA 58.900 58.900 61.457 -2.557 RESID 37 (W): CB 27.449 27.449 29.493 -2.044 RESID 37 (W): H 8.106 8.106 7.882 0.224 RESID 38 (A): N 119.609 119.609 122.291 -2.682 RESID 38 (A): HA 4.429 4.429 3.547 0.882 RESID 38 (A): CA 52.894 52.894 55.106 -2.212 RESID 38 (A): CB 16.399 16.399 18.577 -2.178 RESID 38 (A): H 8.332 8.332 8.078 0.254 RESID 39 (I): N 114.866 114.866 119.529 -4.663 RESID 39 (I): HA 4.364 4.364 3.602 0.762 RESID 39 (I): CA 55.584 55.584 66.105 -10.521 RESID 39 (I): CB 31.492 31.492 37.739 -6.247 RESID 39 (I): H 8.161 8.161 8.307 -0.146 RESID 40 (R): N 120.240 120.240 119.194 1.046 RESID 40 (R): HA 4.066 4.066 3.817 0.249 RESID 40 (R): CA 56.639 56.639 59.223 -2.584 RESID 40 (R): CB 29.809 29.809 29.696 0.113 RESID 40 (R): H 8.446 8.446 8.193 0.253 RESID 41 (M): HA 4.305 4.305 3.902 0.403 RESID 41 (M): CA 53.585 53.585 58.494 -4.909 RESID 41 (M): CB 29.902 29.902 32.035 -2.132 RESID 42 (A): N 122.782 122.782 121.079 1.703 RESID 42 (A): HA 4.548 4.548 3.997 0.551 RESID 42 (A): CA 52.276 52.276 54.688 -2.412 RESID 42 (A): CB 16.860 16.860 18.263 -1.403 RESID 42 (A): H 8.556 8.556 8.404 0.152 RESID 43 (N): N 119.366 119.366 117.093 2.273 RESID 43 (N): HA 4.694 4.694 4.428 0.266 RESID 43 (N): CA 50.337 50.337 56.341 -6.004 RESID 43 (N): CB 35.691 35.691 38.659 -2.968 RESID 43 (N): H 8.613 8.613 8.315 0.298 RESID 44 (V): N 118.466 118.466 119.547 -1.081 RESID 44 (V): HA 3.899 3.899 3.695 0.204 RESID 44 (V): CA 63.094 63.094 66.557 -3.463 RESID 44 (V): CB 28.921 28.921 31.704 -2.783 RESID 44 (V): H 8.464 8.464 7.704 0.760 RESID 45 (S): N 113.763 113.763 114.849 -1.086 RESID 45 (S): HA 4.328 4.328 4.078 0.250 RESID 45 (S): CA 58.553 58.553 61.225 -2.672 RESID 45 (S): CB 61.343 61.343 62.990 -1.647 RESID 45 (S): H 7.963 7.963 8.073 -0.110 RESID 46 (T): N 106.729 106.729 109.565 -2.836 RESID 46 (T): HA 4.602 4.602 4.569 0.033 RESID 46 (T): CA 58.026 58.026 60.400 -2.374 RESID 46 (T): CB 67.285 67.285 69.002 -1.717 RESID 46 (T): H 7.560 7.560 7.845 -0.285 RESID 47 (G): N 109.384 109.384 110.574 -1.190 RESID 47 (G): CA 43.809 43.809 45.877 -2.068 RESID 47 (G): H 7.539 7.539 7.913 -0.374 RESID 48 (R): N 120.563 120.563 120.294 0.269 RESID 48 (R): HA 4.353 4.353 3.903 0.450 RESID 48 (R): CA 52.339 52.339 57.108 -4.769 RESID 48 (R): CB 29.760 29.760 29.150 0.610 RESID 48 (R): H 8.220 8.220 7.757 0.463 RESID 49 (E): N 122.874 122.874 116.016 6.858 RESID 49 (E): HA 4.322 4.322 4.497 -0.175 RESID 49 (E): CA 54.134 54.134 54.592 -0.458 RESID 49 (E): CB 29.104 29.104 32.002 -2.898 RESID 49 (E): H 8.661 8.661 7.924 0.737 RESID 50 (P): CA 65.894 65.894 64.093 1.801 RESID 51 (G): N 102.859 102.859 108.723 -5.864 RESID 51 (G): CA 42.077 42.077 44.982 -2.905 RESID 51 (G): H 8.368 8.368 8.299 0.069 RESID 52 (D): N 120.491 120.491 121.455 -0.964 RESID 52 (D): HA 4.380 4.380 4.730 -0.350 RESID 52 (D): CA 51.681 51.681 53.978 -2.297 RESID 52 (D): CB 37.801 37.801 42.402 -4.601 RESID 52 (D): H 7.204 7.204 7.858 -0.654 RESID 53 (I): N 127.662 127.662 115.330 12.332 RESID 53 (I): HA 4.530 4.530 5.108 -0.578 RESID 53 (I): CA 54.127 54.127 57.569 -3.442 RESID 53 (I): CB 35.495 35.495 39.416 -3.921 RESID 53 (I): H 8.255 8.255 7.516 0.739 RESID 54 (P): HA 4.486 4.486 4.634 -0.148 RESID 54 (P): CA 60.119 60.119 62.785 -2.666 RESID 54 (P): CB 28.795 28.795 32.781 -3.986 RESID 55 (E): N 117.116 117.116 120.512 -3.396 RESID 55 (E): HA 4.506 4.506 4.381 0.125 RESID 55 (E): CA 54.283 54.283 56.672 -2.389 RESID 55 (E): CB 29.682 29.682 30.733 -1.051 RESID 55 (E): H 8.580 8.580 8.809 -0.229 RESID 56 (T): N 105.122 105.122 111.548 -6.426 RESID 56 (T): HA 4.832 4.832 4.497 0.335 RESID 56 (T): CA 55.381 55.381 60.768 -5.387 RESID 56 (T): CB 70.771 70.771 71.577 -0.806 RESID 56 (T): H 7.367 7.367 7.588 -0.221 RESID 57 (L): N 122.564 122.564 123.820 -1.256 RESID 57 (L): HA 4.432 4.432 3.913 0.519 RESID 57 (L): CA 55.409 55.409 57.856 -2.447 RESID 57 (L): CB 37.861 37.861 42.030 -4.169 RESID 57 (L): H 9.222 9.222 8.855 0.367 RESID 58 (D): N 119.366 119.366 118.379 0.987 RESID 58 (D): CA 58.280 58.280 57.778 0.502 RESID 58 (D): CB 37.357 37.357 40.633 -3.276 RESID 58 (D): H 8.570 8.570 8.402 0.168 RESID 59 (Q): N 118.241 118.241 119.660 -1.419 RESID 59 (Q): HA 4.032 4.032 4.016 0.016 RESID 59 (Q): CA 55.917 55.917 59.006 -3.089 RESID 59 (Q): CB 26.074 26.074 29.023 -2.949 RESID 59 (Q): H 7.823 7.823 7.598 0.225 RESID 60 (L): N 121.691 121.691 120.551 1.140 RESID 60 (L): HA 4.079 4.079 3.992 0.087 RESID 60 (L): CA 55.271 55.271 58.220 -2.949 RESID 60 (L): CB 47.637 47.637 41.861 5.776 RESID 60 (L): H 8.187 8.187 8.286 -0.099 RESID 61 (R): N 117.960 117.960 119.995 -2.035 RESID 61 (R): HA 4.066 4.066 4.198 -0.132 RESID 61 (R): CA 56.182 56.182 59.355 -3.173 RESID 61 (R): CB 28.916 28.916 29.941 -1.025 RESID 61 (R): H 9.133 9.133 7.901 1.232 RESID 62 (L): N 118.408 118.408 120.089 -1.681 RESID 62 (L): HA 4.026 4.026 4.148 -0.122 RESID 62 (L): CA 56.080 56.080 57.215 -1.135 RESID 62 (L): CB 38.364 38.364 41.171 -2.807 RESID 62 (L): H 7.817 7.817 7.922 -0.105 RESID 63 (V): N 119.177 119.177 119.727 -0.550 RESID 63 (V): HA 3.537 3.537 3.626 -0.089 RESID 63 (V): CA 64.501 64.501 66.801 -2.300 RESID 63 (V): CB 28.884 28.884 31.013 -2.129 RESID 63 (V): H 7.368 7.368 7.692 -0.324 RESID 64 (I): N 119.068 119.068 120.275 -1.207 RESID 64 (I): HA 3.540 3.540 3.651 -0.111 RESID 64 (I): CA 64.481 64.481 65.646 -1.165 RESID 64 (I): CB 34.712 34.712 37.605 -2.893 RESID 64 (I): H 8.320 8.320 8.171 0.149 RESID 65 (C): N 119.131 119.131 119.082 0.049 RESID 65 (C): HA 4.330 4.330 4.016 0.314 RESID 65 (C): CA 60.908 60.908 62.997 -2.089 RESID 65 (C): CB 23.892 23.892 26.443 -2.551 RESID 65 (C): H 9.076 9.076 7.876 1.200 RESID 66 (D): N 120.537 120.537 120.315 0.222 RESID 66 (D): HA 4.312 4.312 4.508 -0.196 RESID 66 (D): CA 57.764 57.764 57.182 0.582 RESID 66 (D): CB 38.185 38.185 40.393 -2.208 RESID 66 (D): H 8.512 8.512 8.175 0.337 RESID 67 (L): N 119.364 119.364 122.244 -2.880 RESID 67 (L): HA 3.970 3.970 3.992 -0.022 RESID 67 (L): CA 56.986 56.986 58.284 -1.298 RESID 67 (L): CB 32.746 32.746 41.384 -8.638 RESID 67 (L): H 8.971 8.971 8.258 0.713 RESID 69 (E): HA 4.429 4.429 4.137 0.292 RESID 69 (E): CA 55.765 55.765 59.046 -3.281 RESID 69 (E): CB 29.801 29.801 29.235 0.566 RESID 70 (R): N 122.186 122.186 119.836 2.350 RESID 70 (R): HA 4.486 4.486 4.078 0.408 RESID 70 (R): CA 52.533 52.533 59.230 -6.697 RESID 70 (R): CB 30.341 30.341 30.020 0.321 RESID 70 (R): H 8.345 8.345 8.297 0.048 RESID 71 (R): N 121.616 121.616 118.365 3.251 RESID 71 (R): HA 2.624 2.624 4.098 -1.474 RESID 71 (R): CA 54.179 54.179 58.707 -4.528 RESID 71 (R): CB 30.007 30.007 29.597 0.410 RESID 71 (R): H 8.480 8.480 7.974 0.506 RESID 73 (K): HA 4.072 4.072 4.053 0.019 RESID 73 (K): CA 55.976 55.976 58.939 -2.963 RESID 73 (K): CB 30.752 30.752 32.485 -1.733 RESID 74 (F): N 115.001 115.001 117.951 -2.950 RESID 74 (F): HA 4.822 4.822 4.326 0.496 RESID 74 (F): CA 55.121 55.121 58.727 -3.606 RESID 74 (F): CB 37.587 37.587 40.641 -3.054 RESID 74 (F): H 8.530 8.530 7.773 0.757 RESID 75 (G): N 110.366 110.366 106.189 4.177 RESID 75 (G): CA 42.004 42.004 44.287 -2.283 RESID 75 (G): H 7.799 7.799 7.554 0.245 RESID 76 (S): N 113.283 113.283 115.524 -2.241 RESID 76 (S): HA 4.523 4.523 4.704 -0.181 RESID 76 (S): CA 54.361 54.361 57.316 -2.955 RESID 76 (S): CB 61.887 61.887 64.322 -2.435 RESID 76 (S): H 8.417 8.417 8.451 -0.034 RESID 77 (S): N 114.950 114.950 118.735 -3.785 RESID 77 (S): HA 4.535 4.535 4.700 -0.166 RESID 77 (S): CA 53.833 53.833 57.894 -4.061 RESID 77 (S): CB 63.488 63.488 64.684 -1.196 RESID 77 (S): H 8.428 8.428 8.524 -0.096 RESID 78 (K): N 122.032 122.032 122.751 -0.719 RESID 78 (K): HA 4.675 4.675 3.990 0.685 RESID 78 (K): CA 54.127 54.127 59.722 -5.595 RESID 78 (K): CB 29.235 29.235 32.349 -3.114 RESID 78 (K): H 9.044 9.044 8.907 0.137 RESID 79 (E): N 118.232 118.232 118.276 -0.044 RESID 79 (E): HA 4.292 4.292 4.207 0.085 RESID 79 (E): CA 58.104 58.104 58.801 -0.697 RESID 79 (E): CB 26.846 26.846 29.298 -2.452 RESID 79 (E): H 8.795 8.795 7.782 1.013 RESID 80 (I): N 120.491 120.491 121.416 -0.925 RESID 80 (I): HA 3.729 3.729 3.854 -0.125 RESID 80 (I): CA 62.466 62.466 63.475 -1.009 RESID 80 (I): CB 36.109 36.109 36.992 -0.883 RESID 80 (I): H 7.892 7.892 7.844 0.048 RESID 81 (D): N 120.491 120.491 120.442 0.049 RESID 81 (D): HA 4.306 4.306 4.367 -0.061 RESID 81 (D): CA 55.374 55.374 57.555 -2.181 RESID 81 (D): CB 37.376 37.376 40.342 -2.966 RESID 81 (D): H 8.424 8.424 8.459 -0.035 RESID 82 (M): N 118.588 118.588 119.070 -0.482 RESID 82 (M): HA 4.610 4.610 4.009 0.601 RESID 82 (M): CA 54.472 54.472 59.704 -5.232 RESID 82 (M): CB 29.557 29.557 32.549 -2.992 RESID 82 (M): H 8.215 8.215 8.141 0.074 RESID 83 (A): N 127.525 127.525 124.008 3.517 RESID 83 (A): HA 4.099 4.099 4.259 -0.160 RESID 83 (A): CA 53.908 53.908 55.198 -1.290 RESID 83 (A): CB 14.810 14.810 18.367 -3.557 RESID 83 (A): H 10.165 10.165 7.822 2.343 RESID 84 (I): N 115.968 115.968 118.044 -2.076 RESID 84 (I): HA 3.534 3.534 3.729 -0.195 RESID 84 (I): CA 64.377 64.377 63.254 1.123 RESID 84 (I): CB 35.417 35.417 36.274 -0.857 RESID 84 (I): H 8.437 8.437 7.810 0.627 RESID 85 (V): N 117.106 117.106 119.473 -2.367 RESID 85 (V): HA 4.045 4.045 3.625 0.420 RESID 85 (V): CA 55.925 55.925 67.161 -11.236 RESID 85 (V): CB 29.185 29.185 31.256 -2.071 RESID 85 (V): H 7.835 7.835 7.978 -0.143 RESID 86 (T): N 116.673 116.673 114.363 2.310 RESID 86 (T): HA 4.181 4.181 3.818 0.363 RESID 86 (T): CA 59.627 59.627 66.281 -6.654 RESID 86 (T): CB 65.856 65.856 68.858 -3.002 RESID 86 (T): H 8.254 8.254 7.868 0.386 RESID 87 (L): N 121.447 121.447 121.762 -0.315 RESID 87 (L): HA 4.582 4.582 4.105 0.477 RESID 87 (L): CA 56.856 56.856 58.041 -1.185 RESID 87 (L): CB 31.825 31.825 41.295 -9.470 RESID 87 (L): H 7.913 7.913 7.920 -0.007 RESID 88 (K): N 119.505 119.505 119.274 0.231 RESID 88 (K): HA 4.141 4.141 3.663 0.478 RESID 88 (K): CA 56.070 56.070 59.552 -3.482 RESID 88 (K): CB 29.887 29.887 32.231 -2.344 RESID 88 (K): H 7.970 7.970 7.549 0.421 RESID 89 (V): N 119.366 119.366 119.647 -0.281 RESID 89 (V): HA 3.820 3.820 3.565 0.255 RESID 89 (V): CA 56.956 56.956 66.556 -9.600 RESID 89 (V): H 8.082 8.082 8.069 0.013 RESID 90 (F): N 119.366 119.366 120.374 -1.008 RESID 90 (F): HA 4.424 4.424 3.977 0.447 RESID 90 (F): CA 55.151 55.151 58.908 -3.757 RESID 90 (F): CB 35.630 35.630 38.445 -2.815 RESID 90 (F): H 8.104 8.104 8.518 -0.414 RESID 91 (A): N 118.916 118.916 121.678 -2.762 RESID 91 (A): HA 4.516 4.516 3.650 0.866 RESID 91 (A): CA 54.412 54.412 54.974 -0.562 RESID 91 (A): CB 15.890 15.890 18.226 -2.336 RESID 91 (A): H 8.187 8.187 7.594 0.593 RESID 92 (V): N 113.741 113.741 118.324 -4.583 RESID 92 (V): HA 3.587 3.587 3.659 -0.072 RESID 92 (V): CA 63.579 63.579 65.979 -2.400 RESID 92 (V): CB 30.792 30.792 31.138 -0.346 RESID 92 (V): H 8.196 8.196 8.225 -0.029 RESID 93 (A): N 119.366 119.366 120.666 -1.300 RESID 93 (A): HA 4.694 4.694 4.245 0.449 RESID 93 (A): CA 50.281 50.281 54.777 -4.496 RESID 93 (A): CB 16.715 16.715 18.291 -1.577 RESID 93 (A): H 8.564 8.564 8.325 0.239 RESID 94 (G): N 104.958 104.958 106.658 -1.700 RESID 94 (G): CA 43.924 43.924 45.523 -1.599 RESID 94 (G): H 6.940 6.940 7.411 -0.471 RESID 95 (L): N 120.679 120.679 121.036 -0.357 RESID 95 (L): HA 4.005 4.005 3.991 0.014 RESID 95 (L): CA 54.404 54.404 57.317 -2.913 RESID 95 (L): CB 38.225 38.225 41.955 -3.730 RESID 95 (L): H 7.724 7.724 7.547 0.177 RESID 96 (L): N 115.261 115.261 117.814 -2.553 RESID 96 (L): HA 4.275 4.275 4.320 -0.045 RESID 96 (L): CA 52.270 52.270 54.590 -2.321 RESID 96 (L): CB 38.686 38.686 41.605 -2.919 RESID 96 (L): H 7.723 7.723 7.642 0.081 RESID 97 (N): N 112.672 112.672 112.639 0.033 RESID 97 (N): HA 4.241 4.241 4.526 -0.285 RESID 97 (N): CA 51.200 51.200 54.172 -2.972 RESID 97 (N): CB 34.445 34.445 36.728 -2.283 RESID 97 (N): H 6.694 6.694 7.291 -0.597 RESID 98 (M): N 115.968 115.968 119.077 -3.109 RESID 98 (M): HA 4.614 4.614 4.628 -0.014 RESID 98 (M): CA 51.685 51.685 54.265 -2.580 RESID 98 (M): CB 29.808 29.808 32.658 -2.850 RESID 98 (M): H 8.168 8.168 7.747 0.421 RESID 99 (T): N 118.683 118.683 122.090 -3.407 RESID 99 (T): HA 4.184 4.184 4.105 0.079 RESID 99 (T): CA 59.813 59.813 63.148 -3.335 RESID 99 (T): CB 65.438 65.438 68.448 -3.010 RESID 99 (T): H 8.562 8.562 8.373 0.189 RESID 100 (V): HA 4.119 4.119 3.976 0.143 RESID 100 (V): CA 56.702 56.702 61.897 -5.195 RESID 100 (V): H 8.392 8.392 7.831 0.561 RESID 101 (S): N 121.736 121.736 112.521 9.215 RESID 101 (S): HA 4.645 4.645 4.492 0.153 RESID 101 (S): CA 56.852 56.852 60.242 -3.390 RESID 101 (S): CB 61.739 61.739 63.579 -1.840 RESID 101 (S): H 8.079 8.079 8.493 -0.414 RESID 102 (T): N 110.147 110.147 109.944 0.203 RESID 102 (T): HA 5.450 5.450 5.016 0.434 RESID 102 (T): CA 56.522 56.522 60.030 -3.508 RESID 102 (T): CB 71.007 71.007 72.317 -1.310 RESID 102 (T): H 7.276 7.276 7.506 -0.230 RESID 103 (A): N 124.013 124.013 124.129 -0.116 RESID 103 (A): HA 3.954 3.954 4.103 -0.149 RESID 103 (A): CA 52.278 52.278 55.867 -3.589 RESID 103 (A): CB 15.684 15.684 18.630 -2.946 RESID 103 (A): H 8.433 8.433 8.543 -0.110 RESID 104 (A): N 119.649 119.649 120.717 -1.068 RESID 104 (A): HA 4.286 4.286 3.963 0.323 RESID 104 (A): CA 52.302 52.302 54.731 -2.429 RESID 104 (A): CB 16.520 16.520 18.269 -1.749 RESID 104 (A): H 8.474 8.474 8.334 0.140 RESID 105 (A): N 120.587 120.587 120.870 -0.283 RESID 105 (A): HA 4.264 4.264 3.985 0.279 RESID 105 (A): CA 52.198 52.198 55.017 -2.819 RESID 105 (A): CB 15.745 15.745 18.235 -2.490 RESID 105 (A): H 8.050 8.050 7.788 0.262 RESID 106 (A): N 121.752 121.752 121.708 0.044 RESID 106 (A): HA 3.267 3.267 3.951 -0.684 RESID 106 (A): CA 51.511 51.511 55.297 -3.786 RESID 106 (A): CB 16.048 16.048 18.629 -2.581 RESID 106 (A): H 8.071 8.071 7.880 0.191 RESID 107 (E): N 119.133 119.133 117.990 1.143 RESID 107 (E): HA 3.859 3.859 3.906 -0.047 RESID 107 (E): CA 57.335 57.335 59.001 -1.666 RESID 107 (E): CB 27.109 27.109 29.111 -2.002 RESID 107 (E): H 8.711 8.711 7.999 0.712 RESID 108 (N): N 118.306 118.306 120.524 -2.218 RESID 108 (N): HA 4.601 4.601 4.511 0.090 RESID 108 (N): CA 53.971 53.971 56.347 -2.376 RESID 108 (N): CB 35.452 35.452 39.009 -3.557 RESID 108 (N): H 8.045 8.045 8.237 -0.192 RESID 109 (M): N 120.038 120.038 119.544 0.494 RESID 109 (M): HA 4.305 4.305 4.229 0.076 RESID 109 (M): CA 55.602 55.602 57.201 -1.599 RESID 109 (M): CB 29.771 29.771 31.611 -1.840 RESID 109 (M): H 8.401 8.401 8.010 0.391 RESID 110 (Y): N 121.616 121.616 120.457 1.159 RESID 110 (Y): HA 3.663 3.663 4.137 -0.474 RESID 110 (Y): CA 58.925 58.925 62.343 -3.418 RESID 110 (Y): CB 35.926 35.926 38.350 -2.424 RESID 110 (Y): H 8.651 8.651 8.309 0.342 RESID 111 (S): N 110.621 110.621 113.563 -2.942 RESID 111 (S): HA 4.540 4.540 4.221 0.319 RESID 111 (S): CA 58.395 58.395 60.900 -2.505 RESID 111 (S): CB 60.600 60.600 63.135 -2.535 RESID 111 (S): H 7.394 7.394 8.098 -0.704 RESID 112 (Q): N 125.643 125.643 122.651 2.992 RESID 112 (Q): HA 4.059 4.059 4.079 -0.020 RESID 112 (Q): CA 56.083 56.083 58.328 -2.244 RESID 112 (Q): CB 25.645 25.645 28.712 -3.067 RESID 112 (Q): H 8.774 8.774 8.368 0.406 RESID 113 (M): N 114.866 114.866 117.623 -2.757 RESID 113 (M): HA 4.275 4.275 4.356 -0.081 RESID 113 (M): CA 53.246 53.246 56.636 -3.389 RESID 113 (M): CB 31.365 31.365 33.759 -2.394 RESID 113 (M): H 8.070 8.070 7.730 0.340 RESID 114 (G): N 107.252 107.252 106.370 0.882 RESID 114 (G): CA 42.960 42.960 45.053 -2.093 RESID 114 (G): H 8.012 8.012 7.638 0.374 RESID 115 (L): N 114.939 114.939 118.499 -3.560 RESID 115 (L): HA 3.875 3.875 4.290 -0.415 RESID 115 (L): CA 53.209 53.209 54.865 -1.656 RESID 115 (L): CB 35.458 35.458 41.911 -6.453 RESID 115 (L): H 7.447 7.447 7.582 -0.135 RESID 116 (D): N 116.423 116.423 116.609 -0.186 RESID 116 (D): HA 4.670 4.670 4.895 -0.225 RESID 116 (D): CA 52.303 52.303 54.071 -1.768 RESID 116 (D): CB 37.319 37.319 43.108 -5.789 RESID 116 (D): H 8.518 8.518 7.555 0.963 RESID 117 (T): N 113.582 113.582 110.941 2.641 RESID 117 (T): HA 4.194 4.194 4.475 -0.281 RESID 117 (T): CA 58.925 58.925 62.078 -3.152 RESID 117 (T): CB 67.320 67.320 69.078 -1.758 RESID 117 (T): H 7.240 7.240 8.069 -0.829 RESID 118 (R): N 126.068 126.068 122.076 3.992 RESID 118 (R): HA 4.566 4.566 4.620 -0.054 RESID 118 (R): CA 52.343 52.343 54.619 -2.276 RESID 118 (R): CB 33.708 33.708 31.244 2.464 RESID 118 (R): H 8.711 8.711 8.068 0.643 RESID 119 (P): HA 2.078 2.078 4.597 -2.519 RESID 119 (P): CA 60.043 60.043 62.948 -2.905 RESID 120 (S): N 116.251 116.251 117.712 -1.461 RESID 120 (S): HA 4.385 4.385 4.874 -0.489 RESID 120 (S): CA 55.352 55.352 57.634 -2.282 RESID 120 (S): CB 61.037 61.037 65.477 -4.440 RESID 120 (S): H 8.385 8.385 8.233 0.152 RESID 121 (M): N 123.171 123.171 119.575 3.596 RESID 121 (M): HA 4.289 4.289 4.710 -0.421 RESID 121 (M): CA 53.282 53.282 56.014 -2.732 RESID 121 (M): CB 30.755 30.755 33.452 -2.697 RESID 121 (M): H 8.297 8.297 8.498 -0.201 RESID 122 (K): HA 4.258 4.258 4.530 -0.272 RESID 122 (K): CA 53.669 53.669 56.145 -2.475 RESID 123 (E): N 122.135 122.135 125.245 -3.110 RESID 123 (E): CA 47.903 47.903 57.233 -9.330 RESID 123 (E): CB 30.404 30.404 30.390 0.014 RESID 123 (E): H 8.505 8.505 8.768 -0.263 RESID 124 (A): N 125.340 125.340 121.392 3.948 RESID 124 (A): HA 4.331 4.331 4.659 -0.328 RESID 124 (A): CA 49.833 49.833 51.848 -2.015 RESID 124 (A): CB 16.665 16.665 20.576 -3.911 RESID 124 (A): H 8.422 8.422 7.992 0.430 RESID 125 (G): N 108.426 108.426 108.530 -0.104 RESID 125 (G): CA 42.741 42.741 45.703 -2.962 RESID 125 (G): H 8.401 8.401 8.188 0.213 RESID 126 (G): N 109.792 109.792 108.120 1.672 RESID 126 (G): CA 42.247 42.247 44.483 -2.236 RESID 126 (G): H 8.515 8.515 8.131 0.384 RESID 127 (K): N 120.366 120.366 121.409 -1.043 RESID 127 (K): HA 4.321 4.321 4.524 -0.203 RESID 127 (K): CA 53.544 53.544 55.206 -1.662 RESID 127 (K): CB 30.352 30.352 33.796 -3.444 RESID 127 (K): H 8.244 8.244 8.232 0.012 RESID 128 (E): N 122.270 122.270 121.695 0.575 RESID 128 (E): CA 56.044 56.044 57.102 -1.058 RESID 128 (E): H 8.559 8.559 8.595 -0.036 RESID 129 (E): N 122.282 122.282 121.187 1.095 RESID 129 (E): CA 56.536 56.536 55.409 1.127 RESID 129 (E): CB 30.189 30.189 31.589 -1.400 RESID 129 (E): H 8.027 8.027 8.032 -0.005 RESID 130 (G): N 110.258 110.258 108.555 1.703 RESID 130 (G): CA 41.661 41.661 44.271 -2.610 RESID 130 (G): H 10.190 10.190 8.429 1.761 RESID 132 (P): HA 4.379 4.379 4.540 -0.161 RESID 132 (P): CA 60.469 60.469 62.873 -2.404 RESID 132 (P): CB 29.231 29.231 32.852 -3.621 RESID 133 (Q): N 119.932 119.932 118.367 1.565 RESID 133 (Q): HA 4.319 4.319 4.549 -0.230 RESID 133 (Q): CA 53.249 53.249 55.075 -1.826 RESID 133 (Q): CB 29.655 29.655 30.833 -1.178 RESID 133 (Q): H 8.478 8.478 8.467 0.011 RESID 134 (A): N 124.828 124.828 127.044 -2.216 RESID 134 (A): HA 4.249 4.249 4.529 -0.280 RESID 134 (A): CA 49.692 49.692 52.020 -2.328 RESID 134 (A): CB 16.024 16.024 18.285 -2.261 RESID 134 (A): H 8.263 8.263 8.524 -0.261 N HA C CA CB H RESID 4 (G): 2.599 ----- ----- -2.454 ----- 0.073 RESID 5 (A): 1.695 -0.286 ----- -2.980 -3.445 -0.366 RESID 6 (S): 0.912 -0.510 ----- -1.729 -3.880 0.203 RESID 7 (R): -4.116 ----- ----- 0.061 0.275 -0.333 RESID 8 (D): 1.113 -0.297 ----- -1.128 -13.658 -0.886 RESID 9 (W): -0.124 -0.383 ----- -3.916 -1.687 0.345 RESID 10 (K): -0.731 0.325 ----- -0.770 -4.338 -0.348 RESID 11 (M): 0.720 0.372 ----- -4.603 ----- -0.120 RESID 12 (A): 0.160 0.178 ----- 4.917 -0.374 0.048 RESID 13 (I): -0.879 ----- ----- 1.323 -7.783 0.567 RESID 15 (R): ----- ----- ----- 0.566 ----- ----- RESID 16 (C): -3.209 -0.066 ----- -2.895 1.991 -0.197 RESID 17 (S): -0.793 0.507 ----- -3.000 -2.171 -0.483 RESID 18 (N): -3.480 0.156 ----- -2.563 -1.703 -0.550 RESID 19 (V): 2.171 -0.720 ----- -1.777 -5.603 0.231 RESID 20 (A): 1.055 -0.068 -8.065 -0.865 -3.279 -0.040 RESID 21 (V): 1.406 -0.043 ----- -1.128 -2.118 0.426 RESID 22 (G): 2.689 ----- ----- -2.303 ----- 0.418 RESID 23 (V): 0.328 -0.173 ----- -3.729 -2.707 0.001 RESID 24 (G): 5.093 ----- ----- -2.879 ----- 0.226 RESID 25 (G): 1.016 ----- ----- -3.160 ----- 0.355 RESID 26 (K): ----- 0.437 ----- -3.274 ----- ----- RESID 27 (S): ----- 0.554 ----- -0.899 0.606 -0.249 RESID 28 (K): -1.054 -0.208 ----- 0.509 0.276 0.411 RESID 29 (K): -1.969 -0.448 ----- -1.582 -2.788 0.305 RESID 30 (F): -0.603 -0.617 ----- -0.005 -1.630 -0.182 RESID 31 (G): 2.007 ----- ----- -3.681 ----- 0.817 RESID 32 (E): 1.010 -0.085 ----- -1.211 -1.996 0.291 RESID 33 (G): 2.432 ----- ----- -3.153 ----- 0.102 RESID 34 (N): -2.805 -0.508 ----- -0.832 -1.751 0.520 RESID 35 (F): -1.681 -0.169 ----- -0.999 -1.756 -0.410 RESID 36 (R): -1.048 -0.520 ----- -0.693 4.876 -0.092 RESID 37 (W): -3.639 -0.133 ----- -2.557 -2.044 0.224 RESID 38 (A): -2.682 0.882 ----- -2.212 -2.178 0.254 RESID 39 (I): -4.663 0.762 ----- -10.521 -6.247 -0.146 RESID 40 (R): 1.046 0.249 ----- -2.584 0.113 0.253 RESID 41 (M): ----- 0.403 ----- -4.909 -2.132 ----- RESID 42 (A): 1.703 0.551 ----- -2.412 -1.403 0.152 RESID 43 (N): 2.273 0.266 ----- -6.004 -2.968 0.298 RESID 44 (V): -1.081 0.204 ----- -3.463 -2.783 0.760 RESID 45 (S): -1.086 0.250 ----- -2.672 -1.647 -0.110 RESID 46 (T): -2.836 0.033 ----- -2.374 -1.717 -0.285 RESID 47 (G): -1.190 ----- ----- -2.068 ----- -0.374 RESID 48 (R): 0.269 0.450 ----- -4.769 0.610 0.463 RESID 49 (E): 6.858 -0.175 ----- -0.458 -2.898 0.737 RESID 50 (P): ----- ----- ----- 1.801 ----- ----- RESID 51 (G): -5.864 ----- ----- -2.905 ----- 0.069 RESID 52 (D): -0.964 -0.350 ----- -2.297 -4.601 -0.654 RESID 53 (I): 12.332 -0.578 ----- -3.442 -3.921 0.739 RESID 54 (P): ----- -0.148 ----- -2.666 -3.986 ----- RESID 55 (E): -3.396 0.125 ----- -2.389 -1.051 -0.229 RESID 56 (T): -6.426 0.335 ----- -5.387 -0.806 -0.221 RESID 57 (L): -1.256 0.519 ----- -2.447 -4.169 0.367 RESID 58 (D): 0.987 ----- ----- 0.502 -3.276 0.168 RESID 59 (Q): -1.419 0.016 ----- -3.089 -2.949 0.225 RESID 60 (L): 1.140 0.087 ----- -2.949 5.776 -0.099 RESID 61 (R): -2.035 -0.132 ----- -3.173 -1.025 1.232 RESID 62 (L): -1.681 -0.122 ----- -1.135 -2.807 -0.105 RESID 63 (V): -0.550 -0.089 ----- -2.300 -2.129 -0.324 RESID 64 (I): -1.207 -0.111 ----- -1.165 -2.893 0.149 RESID 65 (C): 0.049 0.314 ----- -2.089 -2.551 1.200 RESID 66 (D): 0.222 -0.196 ----- 0.582 -2.208 0.337 RESID 67 (L): -2.880 -0.022 ----- -1.298 -8.638 0.713 RESID 69 (E): ----- 0.292 ----- -3.281 0.566 ----- RESID 70 (R): 2.350 0.408 ----- -6.697 0.321 0.048 RESID 71 (R): 3.251 -1.474 ----- -4.528 0.410 0.506 RESID 73 (K): ----- 0.019 ----- -2.963 -1.733 ----- RESID 74 (F): -2.950 0.496 ----- -3.606 -3.054 0.757 RESID 75 (G): 4.177 ----- ----- -2.283 ----- 0.245 RESID 76 (S): -2.241 -0.181 ----- -2.955 -2.435 -0.034 RESID 77 (S): -3.785 -0.166 ----- -4.061 -1.196 -0.096 RESID 78 (K): -0.719 0.685 ----- -5.595 -3.114 0.137 RESID 79 (E): -0.044 0.085 ----- -0.697 -2.452 1.013 RESID 80 (I): -0.925 -0.125 ----- -1.009 -0.883 0.048 RESID 81 (D): 0.049 -0.061 ----- -2.181 -2.966 -0.035 RESID 82 (M): -0.482 0.601 ----- -5.232 -2.992 0.074 RESID 83 (A): 3.517 -0.160 ----- -1.290 -3.557 2.343 RESID 84 (I): -2.076 -0.195 ----- 1.123 -0.857 0.627 RESID 85 (V): -2.367 0.420 ----- -11.236 -2.071 -0.143 RESID 86 (T): 2.310 0.363 ----- -6.654 -3.002 0.386 RESID 87 (L): -0.315 0.477 ----- -1.185 -9.470 -0.007 RESID 88 (K): 0.231 0.478 ----- -3.482 -2.344 0.421 RESID 89 (V): -0.281 0.255 ----- -9.600 ----- 0.013 RESID 90 (F): -1.008 0.447 ----- -3.757 -2.815 -0.414 RESID 91 (A): -2.762 0.866 ----- -0.562 -2.336 0.593 RESID 92 (V): -4.583 -0.072 ----- -2.400 -0.346 -0.029 RESID 93 (A): -1.300 0.449 ----- -4.496 -1.577 0.239 RESID 94 (G): -1.700 ----- ----- -1.599 ----- -0.471 RESID 95 (L): -0.357 0.014 ----- -2.913 -3.730 0.177 RESID 96 (L): -2.553 -0.045 ----- -2.321 -2.919 0.081 RESID 97 (N): 0.033 -0.285 ----- -2.972 -2.283 -0.597 RESID 98 (M): -3.109 -0.014 ----- -2.580 -2.850 0.421 RESID 99 (T): -3.407 0.079 ----- -3.335 -3.010 0.189 RESID 100 (V): ----- 0.143 ----- -5.195 ----- 0.561 RESID 101 (S): 9.215 0.153 ----- -3.390 -1.840 -0.414 RESID 102 (T): 0.203 0.434 ----- -3.508 -1.310 -0.230 RESID 103 (A): -0.116 -0.149 ----- -3.589 -2.946 -0.110 RESID 104 (A): -1.068 0.323 ----- -2.429 -1.749 0.140 RESID 105 (A): -0.283 0.279 ----- -2.819 -2.490 0.262 RESID 106 (A): 0.044 -0.684 ----- -3.786 -2.581 0.191 RESID 107 (E): 1.143 -0.047 ----- -1.666 -2.002 0.712 RESID 108 (N): -2.218 0.090 ----- -2.376 -3.557 -0.192 RESID 109 (M): 0.494 0.076 ----- -1.599 -1.840 0.391 RESID 110 (Y): 1.159 -0.474 ----- -3.418 -2.424 0.342 RESID 111 (S): -2.942 0.319 ----- -2.505 -2.535 -0.704 RESID 112 (Q): 2.992 -0.020 ----- -2.244 -3.067 0.406 RESID 113 (M): -2.757 -0.081 ----- -3.389 -2.394 0.340 RESID 114 (G): 0.882 ----- ----- -2.093 ----- 0.374 RESID 115 (L): -3.560 -0.415 ----- -1.656 -6.453 -0.135 RESID 116 (D): -0.186 -0.225 ----- -1.768 -5.789 0.963 RESID 117 (T): 2.641 -0.281 ----- -3.152 -1.758 -0.829 RESID 118 (R): 3.992 -0.054 ----- -2.276 2.464 0.643 RESID 119 (P): ----- -2.519 ----- -2.905 ----- ----- RESID 120 (S): -1.461 -0.489 ----- -2.282 -4.440 0.152 RESID 121 (M): 3.596 -0.421 ----- -2.732 -2.697 -0.201 RESID 122 (K): ----- -0.272 ----- -2.475 ----- ----- RESID 123 (E): -3.110 ----- ----- -9.330 0.014 -0.263 RESID 124 (A): 3.948 -0.328 ----- -2.015 -3.911 0.430 RESID 125 (G): -0.104 ----- ----- -2.962 ----- 0.213 RESID 126 (G): 1.672 ----- ----- -2.236 ----- 0.384 RESID 127 (K): -1.043 -0.203 ----- -1.662 -3.444 0.012 RESID 128 (E): 0.575 ----- ----- -1.058 ----- -0.036 RESID 129 (E): 1.095 ----- ----- 1.127 -1.400 -0.005 RESID 130 (G): 1.703 ----- ----- -2.610 ----- 1.761 RESID 132 (P): ----- -0.161 ----- -2.404 -3.621 ----- RESID 133 (Q): 1.565 -0.230 ----- -1.826 -1.178 0.011 RESID 134 (A): -2.216 -0.280 ----- -2.328 -2.261 -0.261 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 116 Average Difference: 0.199 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 106 Average Difference: 0.014 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 8.065 ppm Count: 1 Average Difference: 8.065 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.349 ppm Count: 128 Average Difference: 2.576 +/- 2.148 ppm DATA CS_STAT_INFO CB RMS: 3.381 ppm Count: 105 Average Difference: 2.385 +/- 2.408 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 118 Average Difference: -0.156 +/- 0.473 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 120.670 -1.304 RESID 3 (N): HA 4.583 4.583 5.159 -0.576 RESID 3 (N): CA 51.391 51.391 52.575 -1.184 RESID 3 (N): CB 35.712 35.712 40.833 -5.121 RESID 3 (N): H 8.596 8.596 8.578 0.018 RESID 4 (G): N 112.829 112.829 108.105 4.724 RESID 4 (G): CA 42.702 42.702 44.367 -1.665 RESID 4 (G): H 8.073 8.073 8.367 -0.294 RESID 5 (A): N 123.630 123.630 119.659 3.971 RESID 5 (A): HA 4.403 4.403 4.065 0.338 RESID 5 (A): CA 49.640 49.640 52.388 -2.748 RESID 5 (A): CB 16.414 16.414 18.358 -1.944 RESID 5 (A): H 8.008 8.008 8.259 -0.251 RESID 6 (S): N 114.866 114.866 111.100 3.766 RESID 6 (S): HA 4.270 4.270 4.078 0.192 RESID 6 (S): CA 56.023 56.023 59.047 -3.024 RESID 6 (S): CB 60.936 60.936 62.806 -1.870 RESID 6 (S): H 8.293 8.293 8.550 -0.257 RESID 7 (R): N 119.250 119.250 121.427 -2.177 RESID 7 (R): CA 59.506 59.506 59.616 -0.110 RESID 7 (R): CB 30.422 30.422 30.595 -0.173 RESID 7 (R): H 8.305 8.305 7.846 0.459 RESID 8 (D): N 119.662 119.662 119.138 0.524 RESID 8 (D): HA 4.153 4.153 4.382 -0.229 RESID 8 (D): CA 56.554 56.554 58.154 -1.600 RESID 8 (D): CB 26.501 26.501 40.667 -14.166 RESID 8 (D): H 7.915 7.915 8.114 -0.199 RESID 9 (W): N 121.861 121.861 121.370 0.491 RESID 9 (W): HA 4.116 4.116 4.451 -0.335 RESID 9 (W): CA 55.962 55.962 60.336 -4.374 RESID 9 (W): CB 28.022 28.022 29.504 -1.482 RESID 9 (W): H 8.222 8.222 8.006 0.216 RESID 10 (K): N 118.681 118.681 118.992 -0.311 RESID 10 (K): HA 4.282 4.282 4.002 0.280 RESID 10 (K): CA 58.899 58.899 60.150 -1.251 RESID 10 (K): CB 28.039 28.039 32.485 -4.446 RESID 10 (K): H 8.003 8.003 7.973 0.030 RESID 11 (M): N 119.366 119.366 118.127 1.239 RESID 11 (M): HA 4.559 4.559 4.214 0.345 RESID 11 (M): CA 53.485 53.485 58.222 -4.737 RESID 11 (M): H 8.041 8.041 8.095 -0.054 RESID 12 (A): N 122.650 122.650 123.273 -0.623 RESID 12 (A): HA 4.209 4.209 4.044 0.165 RESID 12 (A): CA 59.799 59.799 55.000 4.799 RESID 12 (A): CB 17.772 17.772 18.236 -0.465 RESID 12 (A): H 7.904 7.904 8.099 -0.195 RESID 13 (I): N 117.322 117.322 117.895 -0.573 RESID 13 (I): CA 64.578 64.578 63.206 1.372 RESID 13 (I): CB 28.903 28.903 36.605 -7.702 RESID 13 (I): H 8.380 8.380 7.898 0.482 RESID 15 (R): CA 59.916 59.916 58.822 1.094 RESID 16 (C): N 116.263 116.263 120.110 -3.847 RESID 16 (C): HA 4.045 4.045 4.189 -0.144 RESID 16 (C): CA 59.784 59.784 62.582 -2.798 RESID 16 (C): CB 28.810 28.810 26.899 1.911 RESID 16 (C): H 7.799 7.799 7.998 -0.199 RESID 17 (S): N 114.606 114.606 116.125 -1.519 RESID 17 (S): HA 4.952 4.952 4.525 0.427 RESID 17 (S): CA 58.171 58.171 61.113 -2.942 RESID 17 (S): CB 60.740 60.740 63.088 -2.348 RESID 17 (S): H 7.830 7.830 8.528 -0.699 RESID 18 (N): N 116.143 116.143 118.869 -2.726 RESID 18 (N): HA 5.008 5.008 4.855 0.153 RESID 18 (N): CA 50.475 50.475 52.666 -2.191 RESID 18 (N): CB 37.289 37.289 38.766 -1.477 RESID 18 (N): H 7.557 7.557 7.809 -0.252 RESID 19 (V): N 121.616 121.616 120.027 1.589 RESID 19 (V): HA 3.499 3.499 4.340 -0.841 RESID 19 (V): CA 59.730 59.730 61.133 -1.403 RESID 19 (V): CB 29.042 29.042 34.437 -5.395 RESID 19 (V): H 7.919 7.919 7.629 0.290 RESID 20 (A): N 129.139 129.139 128.035 1.104 RESID 20 (A): HA 4.795 4.795 4.943 -0.148 RESID 20 (A): C 169.500 169.500 178.238 -8.738 RESID 20 (A): CA 49.415 49.415 49.420 -0.006 RESID 20 (A): CB 17.716 17.716 21.357 -3.640 RESID 20 (A): H 8.150 8.150 8.423 -0.273 RESID 21 (V): N 120.390 120.390 120.250 0.140 RESID 21 (V): HA 3.767 3.767 3.754 0.013 RESID 21 (V): CA 63.578 63.578 65.678 -2.100 RESID 21 (V): CB 29.746 29.746 31.714 -1.968 RESID 21 (V): H 8.319 8.319 7.906 0.413 RESID 22 (G): N 108.884 108.884 105.025 3.859 RESID 22 (G): CA 41.968 41.968 44.142 -2.174 RESID 22 (G): H 8.221 8.221 7.247 0.974 RESID 23 (V): N 117.439 117.439 117.839 -0.400 RESID 23 (V): HA 4.238 4.238 4.024 0.214 RESID 23 (V): CA 59.088 59.088 63.954 -4.866 RESID 23 (V): CB 30.434 30.434 32.145 -1.711 RESID 23 (V): H 8.003 8.003 8.373 -0.370 RESID 24 (G): N 112.616 112.616 104.287 8.329 RESID 24 (G): CA 42.779 42.779 44.711 -1.932 RESID 24 (G): H 8.716 8.716 7.455 1.261 RESID 25 (G): N 108.753 108.753 109.751 -0.998 RESID 25 (G): CA 42.000 42.000 45.565 -3.565 RESID 25 (G): H 8.286 8.286 8.351 -0.065 RESID 26 (K): HA 4.376 4.376 4.536 -0.160 RESID 26 (K): CA 53.512 53.512 55.611 -2.099 RESID 27 (S): HA 4.922 4.922 4.573 0.349 RESID 27 (S): CA 56.876 56.876 57.962 -1.086 RESID 27 (S): CB 64.578 64.578 64.272 0.306 RESID 27 (S): H 7.831 7.831 7.887 -0.056 RESID 28 (K): N 122.919 122.919 121.562 1.357 RESID 28 (K): HA 4.184 4.184 4.383 -0.199 RESID 28 (K): CA 56.539 56.539 55.521 1.018 RESID 28 (K): CB 33.366 33.366 33.310 0.056 RESID 28 (K): H 8.589 8.589 8.445 0.144 RESID 29 (K): N 120.917 120.917 117.982 2.935 RESID 29 (K): HA 4.383 4.383 4.848 -0.465 RESID 29 (K): CA 53.535 53.535 55.017 -1.482 RESID 29 (K): CB 32.076 32.076 34.411 -2.335 RESID 29 (K): H 8.471 8.471 7.981 0.490 RESID 30 (F): N 119.366 119.366 118.510 0.856 RESID 30 (F): HA 3.858 3.858 4.614 -0.756 RESID 30 (F): CA 58.172 58.172 56.459 1.713 RESID 30 (F): CB 38.242 38.242 40.811 -2.569 RESID 30 (F): H 8.000 8.000 8.184 -0.184 RESID 31 (G): N 106.991 106.991 105.849 1.142 RESID 31 (G): CA 40.936 40.936 44.194 -3.257 RESID 31 (G): H 8.404 8.404 7.961 0.443 RESID 32 (E): N 120.491 120.491 120.090 0.401 RESID 32 (E): HA 4.112 4.112 4.115 -0.003 RESID 32 (E): CA 58.171 58.171 59.922 -1.750 RESID 32 (E): CB 27.306 27.306 29.605 -2.299 RESID 32 (E): H 9.168 9.168 8.855 0.313 RESID 33 (G): N 109.241 109.241 106.085 3.156 RESID 33 (G): CA 43.591 43.591 46.959 -3.368 RESID 33 (G): H 8.613 8.613 8.477 0.136 RESID 34 (N): N 118.241 118.241 121.154 -2.913 RESID 34 (N): HA 4.038 4.038 4.354 -0.316 RESID 34 (N): CA 54.463 54.463 56.622 -2.159 RESID 34 (N): CB 36.394 36.394 38.030 -1.636 RESID 34 (N): H 7.897 7.897 7.189 0.708 RESID 35 (F): N 117.116 117.116 119.421 -2.305 RESID 35 (F): HA 4.088 4.088 4.104 -0.016 RESID 35 (F): CA 59.312 59.312 60.396 -1.084 RESID 35 (F): CB 35.828 35.828 37.610 -1.782 RESID 35 (F): H 7.180 7.180 7.649 -0.469 RESID 36 (R): N 117.825 117.825 118.696 -0.871 RESID 36 (R): HA 3.572 3.572 4.017 -0.445 RESID 36 (R): CA 58.242 58.242 59.383 -1.141 RESID 36 (R): CB 33.997 33.997 29.636 4.361 RESID 36 (R): H 8.278 8.278 8.053 0.225 RESID 37 (W): N 118.845 118.845 121.715 -2.870 RESID 37 (W): HA 4.134 4.134 4.257 -0.123 RESID 37 (W): CA 58.900 58.900 61.327 -2.427 RESID 37 (W): CB 27.449 27.449 29.213 -1.764 RESID 37 (W): H 8.106 8.106 7.956 0.150 RESID 38 (A): N 119.609 119.609 122.901 -3.292 RESID 38 (A): HA 4.429 4.429 3.720 0.709 RESID 38 (A): CA 52.894 52.894 55.053 -2.159 RESID 38 (A): CB 16.399 16.399 18.622 -2.223 RESID 38 (A): H 8.332 8.332 8.051 0.281 RESID 39 (I): N 114.866 114.866 119.081 -4.215 RESID 39 (I): HA 4.364 4.364 3.535 0.829 RESID 39 (I): CA 55.584 55.584 65.980 -10.396 RESID 39 (I): CB 31.492 31.492 37.731 -6.239 RESID 39 (I): H 8.161 8.161 8.617 -0.456 RESID 40 (R): N 120.240 120.240 118.163 2.077 RESID 40 (R): HA 4.066 4.066 3.826 0.240 RESID 40 (R): CA 56.639 56.639 59.430 -2.791 RESID 40 (R): CB 29.809 29.809 29.903 -0.094 RESID 40 (R): H 8.446 8.446 8.320 0.126 RESID 41 (M): HA 4.305 4.305 3.907 0.398 RESID 41 (M): CA 53.585 53.585 58.295 -4.710 RESID 41 (M): CB 29.902 29.902 31.699 -1.797 RESID 42 (A): N 122.782 122.782 120.785 1.997 RESID 42 (A): HA 4.548 4.548 3.898 0.650 RESID 42 (A): CA 52.276 52.276 55.128 -2.852 RESID 42 (A): CB 16.860 16.860 18.299 -1.439 RESID 42 (A): H 8.556 8.556 8.083 0.473 RESID 43 (N): N 119.366 119.366 116.484 2.882 RESID 43 (N): HA 4.694 4.694 4.455 0.239 RESID 43 (N): CA 50.337 50.337 55.977 -5.640 RESID 43 (N): CB 35.691 35.691 38.673 -2.982 RESID 43 (N): H 8.613 8.613 8.296 0.317 RESID 44 (V): N 118.466 118.466 120.045 -1.579 RESID 44 (V): HA 3.899 3.899 3.755 0.144 RESID 44 (V): CA 63.094 63.094 66.419 -3.325 RESID 44 (V): CB 28.921 28.921 31.968 -3.047 RESID 44 (V): H 8.464 8.464 7.711 0.753 RESID 45 (S): N 113.763 113.763 115.386 -1.623 RESID 45 (S): HA 4.328 4.328 4.203 0.125 RESID 45 (S): CA 58.553 58.553 61.451 -2.898 RESID 45 (S): CB 61.343 61.343 63.599 -2.256 RESID 45 (S): H 7.963 7.963 7.874 0.089 RESID 46 (T): N 106.729 106.729 109.332 -2.603 RESID 46 (T): HA 4.602 4.602 4.617 -0.015 RESID 46 (T): CA 58.026 58.026 60.586 -2.559 RESID 46 (T): CB 67.285 67.285 69.764 -2.479 RESID 46 (T): H 7.560 7.560 7.873 -0.313 RESID 47 (G): N 109.384 109.384 109.771 -0.387 RESID 47 (G): CA 43.809 43.809 45.579 -1.770 RESID 47 (G): H 7.539 7.539 8.097 -0.558 RESID 48 (R): N 120.563 120.563 120.435 0.128 RESID 48 (R): HA 4.353 4.353 3.841 0.512 RESID 48 (R): CA 52.339 52.339 57.114 -4.775 RESID 48 (R): CB 29.760 29.760 30.260 -0.500 RESID 48 (R): H 8.220 8.220 7.712 0.508 RESID 49 (E): N 122.874 122.874 117.503 5.371 RESID 49 (E): HA 4.322 4.322 4.031 0.291 RESID 49 (E): CA 54.134 54.134 56.711 -2.577 RESID 49 (E): CB 29.104 29.104 29.459 -0.355 RESID 49 (E): H 8.661 8.661 8.592 0.069 RESID 50 (P): CA 65.894 65.894 64.018 1.876 RESID 51 (G): N 102.859 102.859 108.897 -6.038 RESID 51 (G): CA 42.077 42.077 44.933 -2.856 RESID 51 (G): H 8.368 8.368 8.364 0.004 RESID 52 (D): N 120.491 120.491 122.829 -2.338 RESID 52 (D): HA 4.380 4.380 4.714 -0.334 RESID 52 (D): CA 51.681 51.681 54.153 -2.472 RESID 52 (D): CB 37.801 37.801 42.527 -4.726 RESID 52 (D): H 7.204 7.204 7.998 -0.794 RESID 53 (I): N 127.662 127.662 116.234 11.428 RESID 53 (I): HA 4.530 4.530 5.276 -0.746 RESID 53 (I): CA 54.127 54.127 58.015 -3.888 RESID 53 (I): CB 35.495 35.495 38.869 -3.374 RESID 53 (I): H 8.255 8.255 7.580 0.675 RESID 54 (P): HA 4.486 4.486 4.607 -0.121 RESID 54 (P): CA 60.119 60.119 62.782 -2.663 RESID 54 (P): CB 28.795 28.795 32.938 -4.143 RESID 55 (E): N 117.116 117.116 116.283 0.833 RESID 55 (E): HA 4.506 4.506 4.358 0.148 RESID 55 (E): CA 54.283 54.283 56.904 -2.620 RESID 55 (E): CB 29.682 29.682 30.459 -0.777 RESID 55 (E): H 8.580 8.580 8.815 -0.235 RESID 56 (T): N 105.122 105.122 114.394 -9.272 RESID 56 (T): HA 4.832 4.832 4.449 0.383 RESID 56 (T): CA 55.381 55.381 60.555 -5.174 RESID 56 (T): CB 70.771 70.771 71.020 -0.249 RESID 56 (T): H 7.367 7.367 7.862 -0.495 RESID 57 (L): N 122.564 122.564 122.866 -0.302 RESID 57 (L): HA 4.432 4.432 4.067 0.365 RESID 57 (L): CA 55.409 55.409 58.019 -2.610 RESID 57 (L): CB 37.861 37.861 41.163 -3.302 RESID 57 (L): H 9.222 9.222 8.717 0.505 RESID 58 (D): N 119.366 119.366 117.927 1.439 RESID 58 (D): CA 58.280 58.280 57.706 0.574 RESID 58 (D): CB 37.357 37.357 40.555 -3.198 RESID 58 (D): H 8.570 8.570 8.559 0.011 RESID 59 (Q): N 118.241 118.241 119.284 -1.043 RESID 59 (Q): HA 4.032 4.032 4.066 -0.034 RESID 59 (Q): CA 55.917 55.917 58.645 -2.728 RESID 59 (Q): CB 26.074 26.074 28.665 -2.591 RESID 59 (Q): H 7.823 7.823 7.651 0.172 RESID 60 (L): N 121.691 121.691 121.691 0.000 RESID 60 (L): HA 4.079 4.079 3.974 0.105 RESID 60 (L): CA 55.271 55.271 58.218 -2.947 RESID 60 (L): CB 47.637 47.637 41.796 5.841 RESID 60 (L): H 8.187 8.187 8.032 0.155 RESID 61 (R): N 117.960 117.960 118.876 -0.916 RESID 61 (R): HA 4.066 4.066 4.027 0.039 RESID 61 (R): CA 56.182 56.182 59.608 -3.426 RESID 61 (R): CB 28.916 28.916 30.207 -1.291 RESID 61 (R): H 9.133 9.133 7.883 1.250 RESID 62 (L): N 118.408 118.408 120.393 -1.985 RESID 62 (L): HA 4.026 4.026 4.139 -0.113 RESID 62 (L): CA 56.080 56.080 57.914 -1.835 RESID 62 (L): CB 38.364 38.364 41.817 -3.453 RESID 62 (L): H 7.817 7.817 7.779 0.038 RESID 63 (V): N 119.177 119.177 119.406 -0.229 RESID 63 (V): HA 3.537 3.537 3.561 -0.024 RESID 63 (V): CA 64.501 64.501 67.109 -2.608 RESID 63 (V): CB 28.884 28.884 31.015 -2.131 RESID 63 (V): H 7.368 7.368 7.610 -0.242 RESID 64 (I): N 119.068 119.068 120.125 -1.057 RESID 64 (I): HA 3.540 3.540 3.669 -0.129 RESID 64 (I): CA 64.481 64.481 65.693 -1.212 RESID 64 (I): CB 34.712 34.712 37.709 -2.997 RESID 64 (I): H 8.320 8.320 7.929 0.391 RESID 65 (C): N 119.131 119.131 118.937 0.194 RESID 65 (C): HA 4.330 4.330 4.137 0.193 RESID 65 (C): CA 60.908 60.908 63.124 -2.216 RESID 65 (C): CB 23.892 23.892 25.969 -2.077 RESID 65 (C): H 9.076 9.076 7.983 1.093 RESID 66 (D): N 120.537 120.537 121.252 -0.715 RESID 66 (D): HA 4.312 4.312 4.423 -0.111 RESID 66 (D): CA 57.764 57.764 57.300 0.464 RESID 66 (D): CB 38.185 38.185 40.662 -2.477 RESID 66 (D): H 8.512 8.512 8.402 0.110 RESID 67 (L): N 119.364 119.364 121.071 -1.707 RESID 67 (L): HA 3.970 3.970 3.987 -0.017 RESID 67 (L): CA 56.986 56.986 58.209 -1.223 RESID 67 (L): CB 32.746 32.746 42.048 -9.302 RESID 67 (L): H 8.971 8.971 7.784 1.187 RESID 69 (E): HA 4.429 4.429 4.096 0.333 RESID 69 (E): CA 55.765 55.765 59.434 -3.670 RESID 69 (E): CB 29.801 29.801 29.402 0.399 RESID 70 (R): N 122.186 122.186 119.857 2.329 RESID 70 (R): HA 4.486 4.486 4.039 0.447 RESID 70 (R): CA 52.533 52.533 59.605 -7.072 RESID 70 (R): CB 30.341 30.341 30.294 0.047 RESID 70 (R): H 8.345 8.345 7.987 0.358 RESID 71 (R): N 121.616 121.616 117.811 3.805 RESID 71 (R): HA 2.624 2.624 4.049 -1.425 RESID 71 (R): CA 54.179 54.179 58.560 -4.381 RESID 71 (R): CB 30.007 30.007 29.462 0.545 RESID 71 (R): H 8.480 8.480 8.571 -0.091 RESID 73 (K): HA 4.072 4.072 4.059 0.013 RESID 73 (K): CA 55.976 55.976 59.059 -3.083 RESID 73 (K): CB 30.752 30.752 32.493 -1.741 RESID 74 (F): N 115.001 115.001 117.565 -2.564 RESID 74 (F): HA 4.822 4.822 4.304 0.518 RESID 74 (F): CA 55.121 55.121 59.237 -4.116 RESID 74 (F): CB 37.587 37.587 40.584 -2.997 RESID 74 (F): H 8.530 8.530 7.759 0.771 RESID 75 (G): N 110.366 110.366 105.506 4.860 RESID 75 (G): CA 42.004 42.004 44.388 -2.384 RESID 75 (G): H 7.799 7.799 7.591 0.208 RESID 76 (S): N 113.283 113.283 115.657 -2.374 RESID 76 (S): HA 4.523 4.523 4.845 -0.322 RESID 76 (S): CA 54.361 54.361 57.860 -3.499 RESID 76 (S): CB 61.887 61.887 64.163 -2.276 RESID 76 (S): H 8.417 8.417 8.362 0.055 RESID 77 (S): N 114.950 114.950 117.987 -3.037 RESID 77 (S): HA 4.535 4.535 4.773 -0.238 RESID 77 (S): CA 53.833 53.833 57.278 -3.445 RESID 77 (S): CB 63.488 63.488 65.017 -1.529 RESID 77 (S): H 8.428 8.428 7.899 0.529 RESID 78 (K): N 122.032 122.032 123.328 -1.296 RESID 78 (K): HA 4.675 4.675 4.027 0.648 RESID 78 (K): CA 54.127 54.127 59.239 -5.112 RESID 78 (K): CB 29.235 29.235 32.101 -2.866 RESID 78 (K): H 9.044 9.044 8.915 0.129 RESID 79 (E): N 118.232 118.232 118.598 -0.366 RESID 79 (E): HA 4.292 4.292 4.203 0.089 RESID 79 (E): CA 58.104 58.104 59.222 -1.118 RESID 79 (E): CB 26.846 26.846 29.374 -2.528 RESID 79 (E): H 8.795 8.795 7.972 0.823 RESID 80 (I): N 120.491 120.491 121.246 -0.755 RESID 80 (I): HA 3.729 3.729 3.712 0.017 RESID 80 (I): CA 62.466 62.466 65.943 -3.477 RESID 80 (I): CB 36.109 36.109 37.858 -1.749 RESID 80 (I): H 7.892 7.892 7.744 0.148 RESID 81 (D): N 120.491 120.491 119.213 1.278 RESID 81 (D): HA 4.306 4.306 4.294 0.012 RESID 81 (D): CA 55.374 55.374 57.637 -2.263 RESID 81 (D): CB 37.376 37.376 41.140 -3.764 RESID 81 (D): H 8.424 8.424 8.380 0.044 RESID 82 (M): N 118.588 118.588 119.748 -1.160 RESID 82 (M): HA 4.610 4.610 4.083 0.527 RESID 82 (M): CA 54.472 54.472 59.067 -4.595 RESID 82 (M): CB 29.557 29.557 32.262 -2.705 RESID 82 (M): H 8.215 8.215 8.140 0.075 RESID 83 (A): N 127.525 127.525 123.551 3.974 RESID 83 (A): HA 4.099 4.099 4.163 -0.064 RESID 83 (A): CA 53.908 53.908 55.108 -1.200 RESID 83 (A): CB 14.810 14.810 18.304 -3.494 RESID 83 (A): H 10.165 10.165 7.867 2.298 RESID 84 (I): N 115.968 115.968 117.960 -1.992 RESID 84 (I): HA 3.534 3.534 3.733 -0.199 RESID 84 (I): CA 64.377 64.377 63.346 1.031 RESID 84 (I): CB 35.417 35.417 36.640 -1.223 RESID 84 (I): H 8.437 8.437 7.832 0.605 RESID 85 (V): N 117.106 117.106 120.065 -2.959 RESID 85 (V): HA 4.045 4.045 3.543 0.502 RESID 85 (V): CA 55.925 55.925 67.436 -11.511 RESID 85 (V): CB 29.185 29.185 31.511 -2.326 RESID 85 (V): H 7.835 7.835 8.049 -0.214 RESID 86 (T): N 116.673 116.673 114.445 2.228 RESID 86 (T): HA 4.181 4.181 3.905 0.276 RESID 86 (T): CA 59.627 59.627 66.118 -6.491 RESID 86 (T): CB 65.856 65.856 68.739 -2.883 RESID 86 (T): H 8.254 8.254 8.083 0.171 RESID 87 (L): N 121.447 121.447 121.777 -0.330 RESID 87 (L): HA 4.582 4.582 4.092 0.490 RESID 87 (L): CA 56.856 56.856 57.883 -1.027 RESID 87 (L): CB 31.825 31.825 41.181 -9.356 RESID 87 (L): H 7.913 7.913 7.900 0.013 RESID 88 (K): N 119.505 119.505 119.997 -0.492 RESID 88 (K): HA 4.141 4.141 3.657 0.484 RESID 88 (K): CA 56.070 56.070 59.541 -3.471 RESID 88 (K): CB 29.887 29.887 32.292 -2.405 RESID 88 (K): H 7.970 7.970 7.566 0.404 RESID 89 (V): N 119.366 119.366 119.382 -0.016 RESID 89 (V): HA 3.820 3.820 3.655 0.165 RESID 89 (V): CA 56.956 56.956 65.927 -8.971 RESID 89 (V): H 8.082 8.082 8.164 -0.082 RESID 90 (F): N 119.366 119.366 120.460 -1.094 RESID 90 (F): HA 4.424 4.424 3.931 0.493 RESID 90 (F): CA 55.151 55.151 59.493 -4.342 RESID 90 (F): CB 35.630 35.630 38.142 -2.512 RESID 90 (F): H 8.104 8.104 8.484 -0.380 RESID 91 (A): N 118.916 118.916 121.598 -2.682 RESID 91 (A): HA 4.516 4.516 3.595 0.921 RESID 91 (A): CA 54.412 54.412 54.856 -0.444 RESID 91 (A): CB 15.890 15.890 18.024 -2.134 RESID 91 (A): H 8.187 8.187 7.436 0.751 RESID 92 (V): N 113.741 113.741 118.752 -5.011 RESID 92 (V): HA 3.587 3.587 3.755 -0.168 RESID 92 (V): CA 63.579 63.579 64.840 -1.261 RESID 92 (V): CB 30.792 30.792 30.661 0.131 RESID 92 (V): H 8.196 8.196 8.176 0.020 RESID 93 (A): N 119.366 119.366 120.692 -1.326 RESID 93 (A): HA 4.694 4.694 4.268 0.426 RESID 93 (A): CA 50.281 50.281 54.595 -4.314 RESID 93 (A): CB 16.715 16.715 18.281 -1.566 RESID 93 (A): H 8.564 8.564 8.320 0.244 RESID 94 (G): N 104.958 104.958 106.572 -1.614 RESID 94 (G): CA 43.924 43.924 45.592 -1.668 RESID 94 (G): H 6.940 6.940 7.419 -0.479 RESID 95 (L): N 120.679 120.679 121.240 -0.561 RESID 95 (L): HA 4.005 4.005 3.992 0.013 RESID 95 (L): CA 54.404 54.404 57.218 -2.814 RESID 95 (L): CB 38.225 38.225 41.830 -3.605 RESID 95 (L): H 7.724 7.724 7.685 0.039 RESID 96 (L): N 115.261 115.261 116.533 -1.272 RESID 96 (L): HA 4.275 4.275 4.342 -0.067 RESID 96 (L): CA 52.270 52.270 54.468 -2.198 RESID 96 (L): CB 38.686 38.686 42.096 -3.410 RESID 96 (L): H 7.723 7.723 7.689 0.034 RESID 97 (N): N 112.672 112.672 115.360 -2.688 RESID 97 (N): HA 4.241 4.241 4.454 -0.213 RESID 97 (N): CA 51.200 51.200 54.433 -3.233 RESID 97 (N): CB 34.445 34.445 37.499 -3.054 RESID 97 (N): H 6.694 6.694 7.353 -0.659 RESID 98 (M): N 115.968 115.968 117.676 -1.708 RESID 98 (M): HA 4.614 4.614 4.454 0.160 RESID 98 (M): CA 51.685 51.685 56.377 -4.692 RESID 98 (M): CB 29.808 29.808 32.901 -3.093 RESID 98 (M): H 8.168 8.168 7.774 0.394 RESID 99 (T): N 118.683 118.683 117.194 1.489 RESID 99 (T): HA 4.184 4.184 4.470 -0.286 RESID 99 (T): CA 59.813 59.813 60.780 -0.967 RESID 99 (T): CB 65.438 65.438 68.180 -2.742 RESID 99 (T): H 8.562 8.562 8.380 0.182 RESID 100 (V): HA 4.119 4.119 4.193 -0.074 RESID 100 (V): CA 56.702 56.702 62.309 -5.607 RESID 100 (V): H 8.392 8.392 7.544 0.848 RESID 101 (S): N 121.736 121.736 117.707 4.029 RESID 101 (S): HA 4.645 4.645 4.839 -0.194 RESID 101 (S): CA 56.852 56.852 58.059 -1.206 RESID 101 (S): CB 61.739 61.739 63.841 -2.102 RESID 101 (S): H 8.079 8.079 8.775 -0.696 RESID 102 (T): N 110.147 110.147 111.790 -1.643 RESID 102 (T): HA 5.450 5.450 4.831 0.619 RESID 102 (T): CA 56.522 56.522 60.746 -4.224 RESID 102 (T): CB 71.007 71.007 71.294 -0.287 RESID 102 (T): H 7.276 7.276 7.441 -0.165 RESID 103 (A): N 124.013 124.013 128.526 -4.513 RESID 103 (A): HA 3.954 3.954 4.005 -0.051 RESID 103 (A): CA 52.278 52.278 55.568 -3.290 RESID 103 (A): CB 15.684 15.684 18.674 -2.990 RESID 103 (A): H 8.433 8.433 8.446 -0.013 RESID 104 (A): N 119.649 119.649 120.173 -0.524 RESID 104 (A): HA 4.286 4.286 4.037 0.249 RESID 104 (A): CA 52.302 52.302 54.484 -2.182 RESID 104 (A): CB 16.520 16.520 18.229 -1.709 RESID 104 (A): H 8.474 8.474 8.301 0.173 RESID 105 (A): N 120.587 120.587 121.469 -0.882 RESID 105 (A): HA 4.264 4.264 3.954 0.310 RESID 105 (A): CA 52.198 52.198 54.887 -2.689 RESID 105 (A): CB 15.745 15.745 18.544 -2.799 RESID 105 (A): H 8.050 8.050 7.668 0.382 RESID 106 (A): N 121.752 121.752 121.497 0.255 RESID 106 (A): HA 3.267 3.267 3.934 -0.667 RESID 106 (A): CA 51.511 51.511 55.368 -3.857 RESID 106 (A): CB 16.048 16.048 18.205 -2.157 RESID 106 (A): H 8.071 8.071 7.962 0.109 RESID 107 (E): N 119.133 119.133 119.342 -0.209 RESID 107 (E): HA 3.859 3.859 3.962 -0.103 RESID 107 (E): CA 57.335 57.335 60.055 -2.720 RESID 107 (E): CB 27.109 27.109 29.704 -2.595 RESID 107 (E): H 8.711 8.711 7.981 0.730 RESID 108 (N): N 118.306 118.306 117.350 0.956 RESID 108 (N): HA 4.601 4.601 4.477 0.124 RESID 108 (N): CA 53.971 53.971 56.419 -2.448 RESID 108 (N): CB 35.452 35.452 38.569 -3.117 RESID 108 (N): H 8.045 8.045 7.989 0.056 RESID 109 (M): N 120.038 120.038 121.143 -1.105 RESID 109 (M): HA 4.305 4.305 4.277 0.028 RESID 109 (M): CA 55.602 55.602 57.296 -1.694 RESID 109 (M): CB 29.771 29.771 32.128 -2.357 RESID 109 (M): H 8.401 8.401 7.827 0.574 RESID 110 (Y): N 121.616 121.616 119.732 1.884 RESID 110 (Y): HA 3.663 3.663 4.085 -0.422 RESID 110 (Y): CA 58.925 58.925 61.119 -2.194 RESID 110 (Y): CB 35.926 35.926 38.140 -2.214 RESID 110 (Y): H 8.651 8.651 8.909 -0.258 RESID 111 (S): N 110.621 110.621 113.283 -2.662 RESID 111 (S): HA 4.540 4.540 4.155 0.385 RESID 111 (S): CA 58.395 58.395 60.499 -2.104 RESID 111 (S): CB 60.600 60.600 63.088 -2.488 RESID 111 (S): H 7.394 7.394 8.102 -0.708 RESID 112 (Q): N 125.643 125.643 120.838 4.805 RESID 112 (Q): HA 4.059 4.059 4.031 0.028 RESID 112 (Q): CA 56.083 56.083 58.465 -2.382 RESID 112 (Q): CB 25.645 25.645 28.922 -3.277 RESID 112 (Q): H 8.774 8.774 7.862 0.912 RESID 113 (M): N 114.866 114.866 117.182 -2.316 RESID 113 (M): HA 4.275 4.275 4.367 -0.092 RESID 113 (M): CA 53.246 53.246 55.827 -2.581 RESID 113 (M): CB 31.365 31.365 33.448 -2.083 RESID 113 (M): H 8.070 8.070 7.994 0.076 RESID 114 (G): N 107.252 107.252 104.988 2.264 RESID 114 (G): CA 42.960 42.960 45.229 -2.269 RESID 114 (G): H 8.012 8.012 7.613 0.399 RESID 115 (L): N 114.939 114.939 118.567 -3.628 RESID 115 (L): HA 3.875 3.875 4.250 -0.375 RESID 115 (L): CA 53.209 53.209 54.857 -1.648 RESID 115 (L): CB 35.458 35.458 41.604 -6.146 RESID 115 (L): H 7.447 7.447 7.841 -0.394 RESID 116 (D): N 116.423 116.423 118.785 -2.362 RESID 116 (D): HA 4.670 4.670 4.726 -0.056 RESID 116 (D): CA 52.303 52.303 54.507 -2.204 RESID 116 (D): CB 37.319 37.319 42.459 -5.140 RESID 116 (D): H 8.518 8.518 7.721 0.797 RESID 117 (T): N 113.582 113.582 110.982 2.600 RESID 117 (T): HA 4.194 4.194 4.487 -0.293 RESID 117 (T): CA 58.925 58.925 61.043 -2.118 RESID 117 (T): CB 67.320 67.320 70.839 -3.519 RESID 117 (T): H 7.240 7.240 8.111 -0.871 RESID 118 (R): N 126.068 126.068 119.382 6.686 RESID 118 (R): HA 4.566 4.566 4.188 0.378 RESID 118 (R): CA 52.343 52.343 56.109 -3.766 RESID 118 (R): CB 33.708 33.708 28.675 5.033 RESID 118 (R): H 8.711 8.711 8.534 0.177 RESID 119 (P): HA 2.078 2.078 4.493 -2.415 RESID 119 (P): CA 60.043 60.043 62.863 -2.820 RESID 120 (S): N 116.251 116.251 119.960 -3.709 RESID 120 (S): HA 4.385 4.385 4.708 -0.323 RESID 120 (S): CA 55.352 55.352 57.452 -2.100 RESID 120 (S): CB 61.037 61.037 64.394 -3.357 RESID 120 (S): H 8.385 8.385 7.944 0.441 RESID 121 (M): N 123.171 123.171 120.889 2.282 RESID 121 (M): HA 4.289 4.289 4.349 -0.060 RESID 121 (M): CA 53.282 53.282 56.557 -3.275 RESID 121 (M): CB 30.755 30.755 32.578 -1.823 RESID 121 (M): H 8.297 8.297 8.476 -0.179 RESID 122 (K): HA 4.258 4.258 4.131 0.127 RESID 122 (K): CA 53.669 53.669 56.806 -3.136 RESID 123 (E): N 122.135 122.135 120.380 1.755 RESID 123 (E): CA 47.903 47.903 56.105 -8.203 RESID 123 (E): CB 30.404 30.404 30.159 0.245 RESID 123 (E): H 8.505 8.505 8.463 0.042 RESID 124 (A): N 125.340 125.340 126.179 -0.839 RESID 124 (A): HA 4.331 4.331 4.765 -0.434 RESID 124 (A): CA 49.833 49.833 51.986 -2.153 RESID 124 (A): CB 16.665 16.665 20.669 -4.004 RESID 124 (A): H 8.422 8.422 8.365 0.057 RESID 125 (G): N 108.426 108.426 108.125 0.301 RESID 125 (G): CA 42.741 42.741 44.643 -1.902 RESID 125 (G): H 8.401 8.401 8.550 -0.149 RESID 126 (G): N 109.792 109.792 107.759 2.033 RESID 126 (G): CA 42.247 42.247 45.018 -2.771 RESID 126 (G): H 8.515 8.515 8.367 0.148 RESID 127 (K): N 120.366 120.366 118.889 1.477 RESID 127 (K): HA 4.321 4.321 3.904 0.417 RESID 127 (K): CA 53.544 53.544 57.145 -3.601 RESID 127 (K): CB 30.352 30.352 31.772 -1.420 RESID 127 (K): H 8.244 8.244 7.775 0.469 RESID 128 (E): N 122.270 122.270 120.692 1.578 RESID 128 (E): CA 56.044 56.044 56.041 0.003 RESID 128 (E): H 8.559 8.559 8.596 -0.037 RESID 129 (E): N 122.282 122.282 123.414 -1.132 RESID 129 (E): CA 56.536 56.536 56.132 0.404 RESID 129 (E): CB 30.189 30.189 30.408 -0.219 RESID 129 (E): H 8.027 8.027 8.727 -0.700 RESID 130 (G): N 110.258 110.258 112.837 -2.579 RESID 130 (G): CA 41.661 41.661 44.703 -3.042 RESID 130 (G): H 10.190 10.190 8.544 1.646 RESID 132 (P): HA 4.379 4.379 4.456 -0.077 RESID 132 (P): CA 60.469 60.469 63.043 -2.574 RESID 132 (P): CB 29.231 29.231 32.490 -3.259 RESID 133 (Q): N 119.932 119.932 121.445 -1.513 RESID 133 (Q): HA 4.319 4.319 4.487 -0.168 RESID 133 (Q): CA 53.249 53.249 55.288 -2.038 RESID 133 (Q): CB 29.655 29.655 30.307 -0.652 RESID 133 (Q): H 8.478 8.478 8.487 -0.009 RESID 134 (A): N 124.828 124.828 126.749 -1.921 RESID 134 (A): HA 4.249 4.249 4.562 -0.313 RESID 134 (A): CA 49.692 49.692 51.545 -1.853 RESID 134 (A): CB 16.024 16.024 19.355 -3.331 RESID 134 (A): H 8.263 8.263 8.647 -0.384 N HA C CA CB H RESID 4 (G): 4.724 ----- ----- -1.665 ----- -0.294 RESID 5 (A): 3.971 0.338 ----- -2.748 -1.944 -0.251 RESID 6 (S): 3.766 0.192 ----- -3.024 -1.870 -0.257 RESID 7 (R): -2.177 ----- ----- -0.110 -0.173 0.459 RESID 8 (D): 0.524 -0.229 ----- -1.600 -14.166 -0.199 RESID 9 (W): 0.491 -0.335 ----- -4.374 -1.482 0.216 RESID 10 (K): -0.311 0.280 ----- -1.251 -4.446 0.030 RESID 11 (M): 1.239 0.345 ----- -4.737 ----- -0.054 RESID 12 (A): -0.623 0.165 ----- 4.799 -0.465 -0.195 RESID 13 (I): -0.573 ----- ----- 1.372 -7.702 0.482 RESID 15 (R): ----- ----- ----- 1.094 ----- ----- RESID 16 (C): -3.847 -0.144 ----- -2.798 1.911 -0.199 RESID 17 (S): -1.519 0.427 ----- -2.942 -2.348 -0.699 RESID 18 (N): -2.726 0.153 ----- -2.191 -1.477 -0.252 RESID 19 (V): 1.589 -0.841 ----- -1.403 -5.395 0.290 RESID 20 (A): 1.104 -0.148 -8.738 -0.006 -3.640 -0.273 RESID 21 (V): 0.140 0.013 ----- -2.100 -1.968 0.413 RESID 22 (G): 3.859 ----- ----- -2.174 ----- 0.974 RESID 23 (V): -0.400 0.214 ----- -4.866 -1.711 -0.370 RESID 24 (G): 8.329 ----- ----- -1.932 ----- 1.261 RESID 25 (G): -0.998 ----- ----- -3.565 ----- -0.065 RESID 26 (K): ----- -0.160 ----- -2.099 ----- ----- RESID 27 (S): ----- 0.349 ----- -1.086 0.306 -0.056 RESID 28 (K): 1.357 -0.199 ----- 1.018 0.056 0.144 RESID 29 (K): 2.935 -0.465 ----- -1.482 -2.335 0.490 RESID 30 (F): 0.856 -0.756 ----- 1.713 -2.569 -0.184 RESID 31 (G): 1.142 ----- ----- -3.257 ----- 0.443 RESID 32 (E): 0.401 -0.003 ----- -1.750 -2.299 0.313 RESID 33 (G): 3.156 ----- ----- -3.368 ----- 0.136 RESID 34 (N): -2.913 -0.316 ----- -2.159 -1.636 0.708 RESID 35 (F): -2.305 -0.016 ----- -1.084 -1.782 -0.469 RESID 36 (R): -0.871 -0.445 ----- -1.141 4.361 0.225 RESID 37 (W): -2.870 -0.123 ----- -2.427 -1.764 0.150 RESID 38 (A): -3.292 0.709 ----- -2.159 -2.223 0.281 RESID 39 (I): -4.215 0.829 ----- -10.396 -6.239 -0.456 RESID 40 (R): 2.077 0.240 ----- -2.791 -0.094 0.126 RESID 41 (M): ----- 0.398 ----- -4.710 -1.797 ----- RESID 42 (A): 1.997 0.650 ----- -2.852 -1.439 0.473 RESID 43 (N): 2.882 0.239 ----- -5.640 -2.982 0.317 RESID 44 (V): -1.579 0.144 ----- -3.325 -3.047 0.753 RESID 45 (S): -1.623 0.125 ----- -2.898 -2.256 0.089 RESID 46 (T): -2.603 -0.015 ----- -2.559 -2.479 -0.313 RESID 47 (G): -0.387 ----- ----- -1.770 ----- -0.558 RESID 48 (R): 0.128 0.512 ----- -4.775 -0.500 0.508 RESID 49 (E): 5.371 0.291 ----- -2.577 -0.355 0.069 RESID 50 (P): ----- ----- ----- 1.876 ----- ----- RESID 51 (G): -6.038 ----- ----- -2.856 ----- 0.004 RESID 52 (D): -2.338 -0.334 ----- -2.472 -4.726 -0.794 RESID 53 (I): 11.428 -0.746 ----- -3.888 -3.374 0.675 RESID 54 (P): ----- -0.121 ----- -2.663 -4.143 ----- RESID 55 (E): 0.833 0.148 ----- -2.620 -0.777 -0.235 RESID 56 (T): -9.272 0.383 ----- -5.174 -0.249 -0.495 RESID 57 (L): -0.302 0.365 ----- -2.610 -3.302 0.505 RESID 58 (D): 1.439 ----- ----- 0.574 -3.198 0.011 RESID 59 (Q): -1.043 -0.034 ----- -2.728 -2.591 0.172 RESID 60 (L): 0.000 0.105 ----- -2.947 5.841 0.155 RESID 61 (R): -0.916 0.039 ----- -3.426 -1.291 1.250 RESID 62 (L): -1.985 -0.113 ----- -1.835 -3.453 0.038 RESID 63 (V): -0.229 -0.024 ----- -2.608 -2.131 -0.242 RESID 64 (I): -1.057 -0.129 ----- -1.212 -2.997 0.391 RESID 65 (C): 0.194 0.193 ----- -2.216 -2.077 1.093 RESID 66 (D): -0.715 -0.111 ----- 0.464 -2.477 0.110 RESID 67 (L): -1.707 -0.017 ----- -1.223 -9.302 1.187 RESID 69 (E): ----- 0.333 ----- -3.670 0.399 ----- RESID 70 (R): 2.329 0.447 ----- -7.072 0.047 0.358 RESID 71 (R): 3.805 -1.425 ----- -4.381 0.545 -0.091 RESID 73 (K): ----- 0.013 ----- -3.083 -1.741 ----- RESID 74 (F): -2.564 0.518 ----- -4.116 -2.997 0.771 RESID 75 (G): 4.860 ----- ----- -2.384 ----- 0.208 RESID 76 (S): -2.374 -0.322 ----- -3.499 -2.276 0.055 RESID 77 (S): -3.037 -0.238 ----- -3.445 -1.529 0.529 RESID 78 (K): -1.296 0.648 ----- -5.112 -2.866 0.129 RESID 79 (E): -0.366 0.089 ----- -1.118 -2.528 0.823 RESID 80 (I): -0.755 0.017 ----- -3.477 -1.749 0.148 RESID 81 (D): 1.278 0.012 ----- -2.263 -3.764 0.044 RESID 82 (M): -1.160 0.527 ----- -4.595 -2.705 0.075 RESID 83 (A): 3.974 -0.064 ----- -1.200 -3.494 2.298 RESID 84 (I): -1.992 -0.199 ----- 1.031 -1.223 0.605 RESID 85 (V): -2.959 0.502 ----- -11.511 -2.326 -0.214 RESID 86 (T): 2.228 0.276 ----- -6.491 -2.883 0.171 RESID 87 (L): -0.330 0.490 ----- -1.027 -9.356 0.013 RESID 88 (K): -0.492 0.484 ----- -3.471 -2.405 0.404 RESID 89 (V): -0.016 0.165 ----- -8.971 ----- -0.082 RESID 90 (F): -1.094 0.493 ----- -4.342 -2.512 -0.380 RESID 91 (A): -2.682 0.921 ----- -0.444 -2.134 0.751 RESID 92 (V): -5.011 -0.168 ----- -1.261 0.131 0.020 RESID 93 (A): -1.326 0.426 ----- -4.314 -1.566 0.244 RESID 94 (G): -1.614 ----- ----- -1.668 ----- -0.479 RESID 95 (L): -0.561 0.013 ----- -2.814 -3.605 0.039 RESID 96 (L): -1.272 -0.067 ----- -2.198 -3.410 0.034 RESID 97 (N): -2.688 -0.213 ----- -3.233 -3.054 -0.659 RESID 98 (M): -1.708 0.160 ----- -4.692 -3.093 0.394 RESID 99 (T): 1.489 -0.286 ----- -0.967 -2.742 0.182 RESID 100 (V): ----- -0.074 ----- -5.607 ----- 0.848 RESID 101 (S): 4.029 -0.194 ----- -1.206 -2.102 -0.696 RESID 102 (T): -1.643 0.619 ----- -4.224 -0.287 -0.165 RESID 103 (A): -4.513 -0.051 ----- -3.290 -2.990 -0.013 RESID 104 (A): -0.524 0.249 ----- -2.182 -1.709 0.173 RESID 105 (A): -0.882 0.310 ----- -2.689 -2.799 0.382 RESID 106 (A): 0.255 -0.667 ----- -3.857 -2.157 0.109 RESID 107 (E): -0.209 -0.103 ----- -2.720 -2.595 0.730 RESID 108 (N): 0.956 0.124 ----- -2.448 -3.117 0.056 RESID 109 (M): -1.105 0.028 ----- -1.694 -2.357 0.574 RESID 110 (Y): 1.884 -0.422 ----- -2.194 -2.214 -0.258 RESID 111 (S): -2.662 0.385 ----- -2.104 -2.488 -0.708 RESID 112 (Q): 4.805 0.028 ----- -2.382 -3.277 0.912 RESID 113 (M): -2.316 -0.092 ----- -2.581 -2.083 0.076 RESID 114 (G): 2.264 ----- ----- -2.269 ----- 0.399 RESID 115 (L): -3.628 -0.375 ----- -1.648 -6.146 -0.394 RESID 116 (D): -2.362 -0.056 ----- -2.204 -5.140 0.797 RESID 117 (T): 2.600 -0.293 ----- -2.118 -3.519 -0.871 RESID 118 (R): 6.686 0.378 ----- -3.766 5.033 0.177 RESID 119 (P): ----- -2.415 ----- -2.820 ----- ----- RESID 120 (S): -3.709 -0.323 ----- -2.100 -3.357 0.441 RESID 121 (M): 2.282 -0.060 ----- -3.275 -1.823 -0.179 RESID 122 (K): ----- 0.127 ----- -3.136 ----- ----- RESID 123 (E): 1.755 ----- ----- -8.203 0.245 0.042 RESID 124 (A): -0.839 -0.434 ----- -2.153 -4.004 0.057 RESID 125 (G): 0.301 ----- ----- -1.902 ----- -0.149 RESID 126 (G): 2.033 ----- ----- -2.771 ----- 0.148 RESID 127 (K): 1.477 0.417 ----- -3.601 -1.420 0.469 RESID 128 (E): 1.578 ----- ----- 0.003 ----- -0.037 RESID 129 (E): -1.132 ----- ----- 0.404 -0.219 -0.700 RESID 130 (G): -2.579 ----- ----- -3.042 ----- 1.646 RESID 132 (P): ----- -0.077 ----- -2.574 -3.259 ----- RESID 133 (Q): -1.513 -0.168 ----- -2.038 -0.652 -0.009 RESID 134 (A): -1.921 -0.313 ----- -1.853 -3.331 -0.384 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 116 Average Difference: 0.093 +/- 2.854 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 106 Average Difference: -0.015 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 8.738 ppm Count: 1 Average Difference: 8.738 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.374 ppm Count: 128 Average Difference: 2.614 +/- 2.142 ppm DATA CS_STAT_INFO CB RMS: 3.403 ppm Count: 105 Average Difference: 2.342 +/- 2.481 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 118 Average Difference: -0.152 +/- 0.503 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 118.754 0.612 RESID 3 (N): HA 4.583 4.583 4.542 0.041 RESID 3 (N): CA 51.391 51.391 53.145 -1.754 RESID 3 (N): CB 35.712 35.712 38.565 -2.853 RESID 3 (N): H 8.596 8.596 8.557 0.039 RESID 4 (G): N 112.829 112.829 107.598 5.231 RESID 4 (G): CA 42.702 42.702 44.271 -1.569 RESID 4 (G): H 8.073 8.073 8.220 -0.147 RESID 5 (A): N 123.630 123.630 121.558 2.072 RESID 5 (A): HA 4.403 4.403 4.914 -0.511 RESID 5 (A): CA 49.640 49.640 52.315 -2.675 RESID 5 (A): CB 16.414 16.414 20.728 -4.314 RESID 5 (A): H 8.008 8.008 8.135 -0.127 RESID 6 (S): N 114.866 114.866 118.788 -3.922 RESID 6 (S): HA 4.270 4.270 4.446 -0.176 RESID 6 (S): CA 56.023 56.023 58.859 -2.836 RESID 6 (S): CB 60.936 60.936 63.563 -2.627 RESID 6 (S): H 8.293 8.293 8.679 -0.386 RESID 7 (R): N 119.250 119.250 123.474 -4.224 RESID 7 (R): CA 59.506 59.506 59.264 0.242 RESID 7 (R): CB 30.422 30.422 29.797 0.625 RESID 7 (R): H 8.305 8.305 8.542 -0.237 RESID 8 (D): N 119.662 119.662 119.540 0.122 RESID 8 (D): HA 4.153 4.153 4.432 -0.279 RESID 8 (D): CA 56.554 56.554 58.188 -1.634 RESID 8 (D): CB 26.501 26.501 40.628 -14.127 RESID 8 (D): H 7.915 7.915 8.783 -0.868 RESID 9 (W): N 121.861 121.861 121.394 0.467 RESID 9 (W): HA 4.116 4.116 4.463 -0.347 RESID 9 (W): CA 55.962 55.962 60.034 -4.072 RESID 9 (W): CB 28.022 28.022 29.498 -1.476 RESID 9 (W): H 8.222 8.222 7.937 0.285 RESID 10 (K): N 118.681 118.681 120.276 -1.595 RESID 10 (K): HA 4.282 4.282 4.033 0.249 RESID 10 (K): CA 58.899 58.899 59.600 -0.701 RESID 10 (K): CB 28.039 28.039 32.287 -4.248 RESID 10 (K): H 8.003 8.003 8.092 -0.089 RESID 11 (M): N 119.366 119.366 117.792 1.574 RESID 11 (M): HA 4.559 4.559 4.223 0.336 RESID 11 (M): CA 53.485 53.485 58.699 -5.214 RESID 11 (M): H 8.041 8.041 7.984 0.057 RESID 12 (A): N 122.650 122.650 123.130 -0.480 RESID 12 (A): HA 4.209 4.209 4.029 0.180 RESID 12 (A): CA 59.799 59.799 54.980 4.819 RESID 12 (A): CB 17.772 17.772 18.285 -0.513 RESID 12 (A): H 7.904 7.904 7.965 -0.061 RESID 13 (I): N 117.322 117.322 117.322 0.000 RESID 13 (I): CA 64.578 64.578 62.398 2.180 RESID 13 (I): CB 28.903 28.903 36.802 -7.899 RESID 13 (I): H 8.380 8.380 7.822 0.558 RESID 15 (R): CA 59.916 59.916 58.045 1.871 RESID 16 (C): N 116.263 116.263 120.876 -4.613 RESID 16 (C): HA 4.045 4.045 4.128 -0.083 RESID 16 (C): CA 59.784 59.784 62.286 -2.502 RESID 16 (C): CB 28.810 28.810 26.775 2.035 RESID 16 (C): H 7.799 7.799 7.990 -0.191 RESID 17 (S): N 114.606 114.606 116.623 -2.017 RESID 17 (S): HA 4.952 4.952 4.468 0.484 RESID 17 (S): CA 58.171 58.171 61.326 -3.155 RESID 17 (S): CB 60.740 60.740 63.098 -2.358 RESID 17 (S): H 7.830 7.830 8.326 -0.496 RESID 18 (N): N 116.143 116.143 118.681 -2.538 RESID 18 (N): HA 5.008 5.008 4.855 0.153 RESID 18 (N): CA 50.475 50.475 52.300 -1.825 RESID 18 (N): CB 37.289 37.289 38.538 -1.250 RESID 18 (N): H 7.557 7.557 7.784 -0.227 RESID 19 (V): N 121.616 121.616 119.604 2.012 RESID 19 (V): HA 3.499 3.499 4.335 -0.836 RESID 19 (V): CA 59.730 59.730 60.247 -0.517 RESID 19 (V): CB 29.042 29.042 34.118 -5.076 RESID 19 (V): H 7.919 7.919 7.683 0.236 RESID 20 (A): N 129.139 129.139 129.520 -0.381 RESID 20 (A): HA 4.795 4.795 4.634 0.161 RESID 20 (A): C 169.500 169.500 177.832 -8.332 RESID 20 (A): CA 49.415 49.415 49.614 -0.199 RESID 20 (A): CB 17.716 17.716 22.500 -4.784 RESID 20 (A): H 8.150 8.150 7.296 0.854 RESID 21 (V): N 120.390 120.390 120.067 0.323 RESID 21 (V): HA 3.767 3.767 3.782 -0.015 RESID 21 (V): CA 63.578 63.578 64.030 -0.452 RESID 21 (V): CB 29.746 29.746 31.483 -1.737 RESID 21 (V): H 8.319 8.319 8.203 0.116 RESID 22 (G): N 108.884 108.884 104.359 4.525 RESID 22 (G): CA 41.968 41.968 43.905 -1.937 RESID 22 (G): H 8.221 8.221 7.595 0.626 RESID 23 (V): N 117.439 117.439 116.438 1.001 RESID 23 (V): HA 4.238 4.238 3.981 0.257 RESID 23 (V): CA 59.088 59.088 63.832 -4.744 RESID 23 (V): CB 30.434 30.434 31.736 -1.302 RESID 23 (V): H 8.003 8.003 8.355 -0.352 RESID 24 (G): N 112.616 112.616 106.744 5.872 RESID 24 (G): CA 42.779 42.779 44.395 -1.615 RESID 24 (G): H 8.716 8.716 7.466 1.250 RESID 25 (G): N 108.753 108.753 108.270 0.483 RESID 25 (G): CA 42.000 42.000 45.145 -3.145 RESID 25 (G): H 8.286 8.286 8.238 0.048 RESID 26 (K): HA 4.376 4.376 4.347 0.029 RESID 26 (K): CA 53.512 53.512 56.121 -2.609 RESID 27 (S): HA 4.922 4.922 4.661 0.261 RESID 27 (S): CA 56.876 56.876 57.199 -0.323 RESID 27 (S): CB 64.578 64.578 65.217 -0.639 RESID 27 (S): H 7.831 7.831 7.971 -0.140 RESID 28 (K): N 122.919 122.919 121.635 1.284 RESID 28 (K): HA 4.184 4.184 4.515 -0.331 RESID 28 (K): CA 56.539 56.539 55.206 1.333 RESID 28 (K): CB 33.366 33.366 34.528 -1.162 RESID 28 (K): H 8.589 8.589 8.445 0.144 RESID 29 (K): N 120.917 120.917 119.622 1.295 RESID 29 (K): HA 4.383 4.383 4.809 -0.426 RESID 29 (K): CA 53.535 53.535 55.008 -1.472 RESID 29 (K): CB 32.076 32.076 34.237 -2.162 RESID 29 (K): H 8.471 8.471 8.077 0.394 RESID 30 (F): N 119.366 119.366 117.959 1.407 RESID 30 (F): HA 3.858 3.858 4.700 -0.842 RESID 30 (F): CA 58.172 58.172 56.089 2.083 RESID 30 (F): CB 38.242 38.242 41.435 -3.193 RESID 30 (F): H 8.000 8.000 8.015 -0.015 RESID 31 (G): N 106.991 106.991 106.665 0.326 RESID 31 (G): CA 40.936 40.936 44.508 -3.572 RESID 31 (G): H 8.404 8.404 7.816 0.588 RESID 32 (E): N 120.491 120.491 120.050 0.441 RESID 32 (E): HA 4.112 4.112 4.112 0.000 RESID 32 (E): CA 58.171 58.171 60.588 -2.417 RESID 32 (E): CB 27.306 27.306 29.591 -2.285 RESID 32 (E): H 9.168 9.168 8.748 0.420 RESID 33 (G): N 109.241 109.241 106.057 3.184 RESID 33 (G): CA 43.591 43.591 46.767 -3.176 RESID 33 (G): H 8.613 8.613 8.603 0.010 RESID 34 (N): N 118.241 118.241 120.337 -2.096 RESID 34 (N): HA 4.038 4.038 4.540 -0.502 RESID 34 (N): CA 54.463 54.463 55.801 -1.338 RESID 34 (N): CB 36.394 36.394 38.497 -2.103 RESID 34 (N): H 7.897 7.897 7.101 0.796 RESID 35 (F): N 117.116 117.116 118.808 -1.692 RESID 35 (F): HA 4.088 4.088 4.066 0.022 RESID 35 (F): CA 59.312 59.312 60.840 -1.528 RESID 35 (F): CB 35.828 35.828 37.526 -1.698 RESID 35 (F): H 7.180 7.180 7.638 -0.458 RESID 36 (R): N 117.825 117.825 118.650 -0.825 RESID 36 (R): HA 3.572 3.572 4.072 -0.500 RESID 36 (R): CA 58.242 58.242 59.578 -1.336 RESID 36 (R): CB 33.997 33.997 30.023 3.974 RESID 36 (R): H 8.278 8.278 8.040 0.238 RESID 37 (W): N 118.845 118.845 121.618 -2.773 RESID 37 (W): HA 4.134 4.134 4.228 -0.094 RESID 37 (W): CA 58.900 58.900 60.825 -1.925 RESID 37 (W): CB 27.449 27.449 29.301 -1.852 RESID 37 (W): H 8.106 8.106 7.999 0.107 RESID 38 (A): N 119.609 119.609 123.217 -3.608 RESID 38 (A): HA 4.429 4.429 3.898 0.531 RESID 38 (A): CA 52.894 52.894 54.663 -1.769 RESID 38 (A): CB 16.399 16.399 18.545 -2.146 RESID 38 (A): H 8.332 8.332 7.878 0.454 RESID 39 (I): N 114.866 114.866 120.265 -5.399 RESID 39 (I): HA 4.364 4.364 3.654 0.710 RESID 39 (I): CA 55.584 55.584 64.694 -9.110 RESID 39 (I): CB 31.492 31.492 38.246 -6.754 RESID 39 (I): H 8.161 8.161 7.800 0.361 RESID 40 (R): N 120.240 120.240 119.633 0.607 RESID 40 (R): HA 4.066 4.066 3.936 0.130 RESID 40 (R): CA 56.639 56.639 59.371 -2.732 RESID 40 (R): CB 29.809 29.809 29.966 -0.157 RESID 40 (R): H 8.446 8.446 8.472 -0.026 RESID 41 (M): HA 4.305 4.305 3.892 0.413 RESID 41 (M): CA 53.585 53.585 57.398 -3.813 RESID 41 (M): CB 29.902 29.902 31.482 -1.580 RESID 42 (A): N 122.782 122.782 121.894 0.888 RESID 42 (A): HA 4.548 4.548 3.949 0.600 RESID 42 (A): CA 52.276 52.276 55.271 -2.995 RESID 42 (A): CB 16.860 16.860 18.077 -1.217 RESID 42 (A): H 8.556 8.556 8.043 0.513 RESID 43 (N): N 119.366 119.366 117.146 2.220 RESID 43 (N): HA 4.694 4.694 4.454 0.240 RESID 43 (N): CA 50.337 50.337 55.783 -5.447 RESID 43 (N): CB 35.691 35.691 38.038 -2.347 RESID 43 (N): H 8.613 8.613 7.892 0.721 RESID 44 (V): N 118.466 118.466 118.787 -0.321 RESID 44 (V): HA 3.899 3.899 3.860 0.039 RESID 44 (V): CA 63.094 63.094 65.648 -2.554 RESID 44 (V): CB 28.921 28.921 31.895 -2.974 RESID 44 (V): H 8.464 8.464 7.752 0.712 RESID 45 (S): N 113.763 113.763 114.838 -1.075 RESID 45 (S): HA 4.328 4.328 4.142 0.186 RESID 45 (S): CA 58.553 58.553 61.107 -2.554 RESID 45 (S): CB 61.343 61.343 63.365 -2.022 RESID 45 (S): H 7.963 7.963 8.021 -0.058 RESID 46 (T): N 106.729 106.729 111.343 -4.614 RESID 46 (T): HA 4.602 4.602 4.245 0.357 RESID 46 (T): CA 58.026 58.026 63.979 -5.953 RESID 46 (T): CB 67.285 67.285 69.436 -2.151 RESID 46 (T): H 7.560 7.560 8.189 -0.629 RESID 47 (G): N 109.384 109.384 109.711 -0.327 RESID 47 (G): CA 43.809 43.809 44.930 -1.121 RESID 47 (G): H 7.539 7.539 7.096 0.443 RESID 48 (R): N 120.563 120.563 120.432 0.131 RESID 48 (R): HA 4.353 4.353 4.327 0.026 RESID 48 (R): CA 52.339 52.339 56.350 -4.011 RESID 48 (R): CB 29.760 29.760 32.200 -2.440 RESID 48 (R): H 8.220 8.220 8.095 0.125 RESID 49 (E): N 122.874 122.874 122.029 0.845 RESID 49 (E): HA 4.322 4.322 4.103 0.219 RESID 49 (E): CA 54.134 54.134 56.947 -2.813 RESID 49 (E): CB 29.104 29.104 29.805 -0.701 RESID 49 (E): H 8.661 8.661 8.546 0.115 RESID 50 (P): CA 65.894 65.894 64.399 1.495 RESID 51 (G): N 102.859 102.859 108.982 -6.123 RESID 51 (G): CA 42.077 42.077 45.664 -3.587 RESID 51 (G): H 8.368 8.368 8.407 -0.039 RESID 52 (D): N 120.491 120.491 121.080 -0.589 RESID 52 (D): HA 4.380 4.380 4.945 -0.565 RESID 52 (D): CA 51.681 51.681 53.527 -1.846 RESID 52 (D): CB 37.801 37.801 44.015 -6.214 RESID 52 (D): H 7.204 7.204 8.177 -0.973 RESID 53 (I): N 127.662 127.662 113.750 13.912 RESID 53 (I): HA 4.530 4.530 4.797 -0.267 RESID 53 (I): CA 54.127 54.127 57.877 -3.750 RESID 53 (I): CB 35.495 35.495 38.786 -3.292 RESID 53 (I): H 8.255 8.255 8.220 0.035 RESID 54 (P): HA 4.486 4.486 4.562 -0.076 RESID 54 (P): CA 60.119 60.119 62.907 -2.788 RESID 54 (P): CB 28.795 28.795 30.520 -1.724 RESID 55 (E): N 117.116 117.116 122.226 -5.110 RESID 55 (E): HA 4.506 4.506 4.052 0.454 RESID 55 (E): CA 54.283 54.283 58.358 -4.075 RESID 55 (E): CB 29.682 29.682 29.324 0.358 RESID 55 (E): H 8.580 8.580 8.303 0.277 RESID 56 (T): N 105.122 105.122 108.700 -3.578 RESID 56 (T): HA 4.832 4.832 4.482 0.350 RESID 56 (T): CA 55.381 55.381 60.303 -4.922 RESID 56 (T): CB 70.771 70.771 71.532 -0.761 RESID 56 (T): H 7.367 7.367 7.403 -0.036 RESID 57 (L): N 122.564 122.564 124.193 -1.629 RESID 57 (L): HA 4.432 4.432 3.978 0.454 RESID 57 (L): CA 55.409 55.409 58.011 -2.602 RESID 57 (L): CB 37.861 37.861 41.921 -4.060 RESID 57 (L): H 9.222 9.222 8.873 0.349 RESID 58 (D): N 119.366 119.366 118.338 1.028 RESID 58 (D): CA 58.280 58.280 57.372 0.908 RESID 58 (D): CB 37.357 37.357 39.853 -2.496 RESID 58 (D): H 8.570 8.570 8.524 0.046 RESID 59 (Q): N 118.241 118.241 119.168 -0.927 RESID 59 (Q): HA 4.032 4.032 4.069 -0.037 RESID 59 (Q): CA 55.917 55.917 58.706 -2.789 RESID 59 (Q): CB 26.074 26.074 28.855 -2.781 RESID 59 (Q): H 7.823 7.823 7.711 0.112 RESID 60 (L): N 121.691 121.691 120.805 0.886 RESID 60 (L): HA 4.079 4.079 3.951 0.128 RESID 60 (L): CA 55.271 55.271 58.355 -3.084 RESID 60 (L): CB 47.637 47.637 41.857 5.780 RESID 60 (L): H 8.187 8.187 7.967 0.220 RESID 61 (R): N 117.960 117.960 118.734 -0.774 RESID 61 (R): HA 4.066 4.066 4.070 -0.004 RESID 61 (R): CA 56.182 56.182 59.644 -3.462 RESID 61 (R): CB 28.916 28.916 30.189 -1.273 RESID 61 (R): H 9.133 9.133 7.796 1.337 RESID 62 (L): N 118.408 118.408 120.071 -1.663 RESID 62 (L): HA 4.026 4.026 4.155 -0.129 RESID 62 (L): CA 56.080 56.080 57.451 -1.371 RESID 62 (L): CB 38.364 38.364 41.549 -3.185 RESID 62 (L): H 7.817 7.817 7.799 0.018 RESID 63 (V): N 119.177 119.177 120.678 -1.501 RESID 63 (V): HA 3.537 3.537 3.634 -0.097 RESID 63 (V): CA 64.501 64.501 67.287 -2.786 RESID 63 (V): CB 28.884 28.884 31.387 -2.503 RESID 63 (V): H 7.368 7.368 7.718 -0.350 RESID 64 (I): N 119.068 119.068 120.267 -1.199 RESID 64 (I): HA 3.540 3.540 3.649 -0.109 RESID 64 (I): CA 64.481 64.481 64.832 -0.351 RESID 64 (I): CB 34.712 34.712 37.957 -3.245 RESID 64 (I): H 8.320 8.320 7.717 0.603 RESID 65 (C): N 119.131 119.131 118.382 0.749 RESID 65 (C): HA 4.330 4.330 4.051 0.279 RESID 65 (C): CA 60.908 60.908 62.360 -1.452 RESID 65 (C): CB 23.892 23.892 26.514 -2.622 RESID 65 (C): H 9.076 9.076 7.945 1.131 RESID 66 (D): N 120.537 120.537 121.014 -0.477 RESID 66 (D): HA 4.312 4.312 4.385 -0.073 RESID 66 (D): CA 57.764 57.764 57.125 0.639 RESID 66 (D): CB 38.185 38.185 40.683 -2.498 RESID 66 (D): H 8.512 8.512 7.812 0.700 RESID 67 (L): N 119.364 119.364 121.088 -1.724 RESID 67 (L): HA 3.970 3.970 4.028 -0.058 RESID 67 (L): CA 56.986 56.986 58.339 -1.353 RESID 67 (L): CB 32.746 32.746 42.088 -9.342 RESID 67 (L): H 8.971 8.971 8.351 0.620 RESID 69 (E): HA 4.429 4.429 4.056 0.373 RESID 69 (E): CA 55.765 55.765 59.537 -3.772 RESID 69 (E): CB 29.801 29.801 29.461 0.340 RESID 70 (R): N 122.186 122.186 119.416 2.770 RESID 70 (R): HA 4.486 4.486 4.069 0.417 RESID 70 (R): CA 52.533 52.533 59.286 -6.753 RESID 70 (R): CB 30.341 30.341 30.123 0.218 RESID 70 (R): H 8.345 8.345 7.788 0.557 RESID 71 (R): N 121.616 121.616 117.867 3.749 RESID 71 (R): HA 2.624 2.624 4.121 -1.497 RESID 71 (R): CA 54.179 54.179 58.578 -4.399 RESID 71 (R): CB 30.007 30.007 29.628 0.379 RESID 71 (R): H 8.480 8.480 8.721 -0.241 RESID 73 (K): HA 4.072 4.072 4.052 0.020 RESID 73 (K): CA 55.976 55.976 58.772 -2.796 RESID 73 (K): CB 30.752 30.752 32.328 -1.576 RESID 74 (F): N 115.001 115.001 118.292 -3.291 RESID 74 (F): HA 4.822 4.822 4.327 0.495 RESID 74 (F): CA 55.121 55.121 58.519 -3.398 RESID 74 (F): CB 37.587 37.587 40.676 -3.089 RESID 74 (F): H 8.530 8.530 7.772 0.758 RESID 75 (G): N 110.366 110.366 106.309 4.057 RESID 75 (G): CA 42.004 42.004 44.209 -2.205 RESID 75 (G): H 7.799 7.799 7.574 0.225 RESID 76 (S): N 113.283 113.283 114.918 -1.635 RESID 76 (S): HA 4.523 4.523 4.837 -0.314 RESID 76 (S): CA 54.361 54.361 57.839 -3.478 RESID 76 (S): CB 61.887 61.887 63.844 -1.957 RESID 76 (S): H 8.417 8.417 8.288 0.129 RESID 77 (S): N 114.950 114.950 118.851 -3.901 RESID 77 (S): HA 4.535 4.535 4.663 -0.128 RESID 77 (S): CA 53.833 53.833 57.316 -3.483 RESID 77 (S): CB 63.488 63.488 65.248 -1.760 RESID 77 (S): H 8.428 8.428 8.076 0.352 RESID 78 (K): N 122.032 122.032 123.306 -1.274 RESID 78 (K): HA 4.675 4.675 3.989 0.686 RESID 78 (K): CA 54.127 54.127 59.787 -5.660 RESID 78 (K): CB 29.235 29.235 32.415 -3.180 RESID 78 (K): H 9.044 9.044 8.927 0.117 RESID 79 (E): N 118.232 118.232 118.807 -0.575 RESID 79 (E): HA 4.292 4.292 4.308 -0.016 RESID 79 (E): CA 58.104 58.104 59.989 -1.885 RESID 79 (E): CB 26.846 26.846 29.677 -2.831 RESID 79 (E): H 8.795 8.795 7.853 0.942 RESID 80 (I): N 120.491 120.491 120.643 -0.152 RESID 80 (I): HA 3.729 3.729 3.679 0.050 RESID 80 (I): CA 62.466 62.466 65.555 -3.089 RESID 80 (I): CB 36.109 36.109 37.979 -1.870 RESID 80 (I): H 7.892 7.892 7.722 0.170 RESID 81 (D): N 120.491 120.491 119.789 0.702 RESID 81 (D): HA 4.306 4.306 4.334 -0.028 RESID 81 (D): CA 55.374 55.374 57.392 -2.018 RESID 81 (D): CB 37.376 37.376 40.846 -3.470 RESID 81 (D): H 8.424 8.424 8.318 0.106 RESID 82 (M): N 118.588 118.588 118.655 -0.067 RESID 82 (M): HA 4.610 4.610 4.058 0.552 RESID 82 (M): CA 54.472 54.472 59.471 -4.999 RESID 82 (M): CB 29.557 29.557 32.650 -3.093 RESID 82 (M): H 8.215 8.215 7.965 0.250 RESID 83 (A): N 127.525 127.525 122.776 4.749 RESID 83 (A): HA 4.099 4.099 4.151 -0.052 RESID 83 (A): CA 53.908 53.908 55.046 -1.138 RESID 83 (A): CB 14.810 14.810 18.229 -3.419 RESID 83 (A): H 10.165 10.165 7.894 2.271 RESID 84 (I): N 115.968 115.968 118.527 -2.559 RESID 84 (I): HA 3.534 3.534 3.609 -0.075 RESID 84 (I): CA 64.377 64.377 65.544 -1.167 RESID 84 (I): CB 35.417 35.417 38.062 -2.644 RESID 84 (I): H 8.437 8.437 7.711 0.726 RESID 85 (V): N 117.106 117.106 120.020 -2.914 RESID 85 (V): HA 4.045 4.045 3.526 0.519 RESID 85 (V): CA 55.925 55.925 67.273 -11.348 RESID 85 (V): CB 29.185 29.185 31.592 -2.407 RESID 85 (V): H 7.835 7.835 8.263 -0.428 RESID 86 (T): N 116.673 116.673 114.904 1.769 RESID 86 (T): HA 4.181 4.181 4.048 0.133 RESID 86 (T): CA 59.627 59.627 66.601 -6.974 RESID 86 (T): CB 65.856 65.856 68.799 -2.943 RESID 86 (T): H 8.254 8.254 8.511 -0.257 RESID 87 (L): N 121.447 121.447 121.621 -0.174 RESID 87 (L): HA 4.582 4.582 4.105 0.477 RESID 87 (L): CA 56.856 56.856 57.884 -1.028 RESID 87 (L): CB 31.825 31.825 41.609 -9.784 RESID 87 (L): H 7.913 7.913 7.859 0.054 RESID 88 (K): N 119.505 119.505 119.937 -0.432 RESID 88 (K): HA 4.141 4.141 3.989 0.152 RESID 88 (K): CA 56.070 56.070 59.663 -3.592 RESID 88 (K): CB 29.887 29.887 32.459 -2.572 RESID 88 (K): H 7.970 7.970 7.664 0.306 RESID 89 (V): N 119.366 119.366 117.436 1.930 RESID 89 (V): HA 3.820 3.820 3.726 0.094 RESID 89 (V): CA 56.956 56.956 66.422 -9.466 RESID 89 (V): H 8.082 8.082 8.289 -0.207 RESID 90 (F): N 119.366 119.366 121.296 -1.930 RESID 90 (F): HA 4.424 4.424 4.176 0.248 RESID 90 (F): CA 55.151 55.151 58.720 -3.569 RESID 90 (F): CB 35.630 35.630 38.295 -2.666 RESID 90 (F): H 8.104 8.104 8.734 -0.630 RESID 91 (A): N 118.916 118.916 122.013 -3.097 RESID 91 (A): HA 4.516 4.516 3.734 0.782 RESID 91 (A): CA 54.412 54.412 55.026 -0.614 RESID 91 (A): CB 15.890 15.890 18.305 -2.414 RESID 91 (A): H 8.187 8.187 7.504 0.683 RESID 92 (V): N 113.741 113.741 118.157 -4.416 RESID 92 (V): HA 3.587 3.587 3.657 -0.070 RESID 92 (V): CA 63.579 63.579 66.516 -2.937 RESID 92 (V): CB 30.792 30.792 31.532 -0.740 RESID 92 (V): H 8.196 8.196 8.022 0.174 RESID 93 (A): N 119.366 119.366 120.805 -1.439 RESID 93 (A): HA 4.694 4.694 4.284 0.410 RESID 93 (A): CA 50.281 50.281 54.596 -4.315 RESID 93 (A): CB 16.715 16.715 18.346 -1.631 RESID 93 (A): H 8.564 8.564 8.227 0.337 RESID 94 (G): N 104.958 104.958 106.403 -1.445 RESID 94 (G): CA 43.924 43.924 45.615 -1.691 RESID 94 (G): H 6.940 6.940 7.532 -0.592 RESID 95 (L): N 120.679 120.679 121.243 -0.564 RESID 95 (L): HA 4.005 4.005 3.993 0.012 RESID 95 (L): CA 54.404 54.404 57.216 -2.812 RESID 95 (L): CB 38.225 38.225 41.742 -3.517 RESID 95 (L): H 7.724 7.724 7.533 0.191 RESID 96 (L): N 115.261 115.261 116.914 -1.653 RESID 96 (L): HA 4.275 4.275 4.329 -0.054 RESID 96 (L): CA 52.270 52.270 54.729 -2.459 RESID 96 (L): CB 38.686 38.686 41.227 -2.541 RESID 96 (L): H 7.723 7.723 7.696 0.027 RESID 97 (N): N 112.672 112.672 113.577 -0.905 RESID 97 (N): HA 4.241 4.241 4.427 -0.186 RESID 97 (N): CA 51.200 51.200 54.331 -3.131 RESID 97 (N): CB 34.445 34.445 36.483 -2.038 RESID 97 (N): H 6.694 6.694 7.392 -0.698 RESID 98 (M): N 115.968 115.968 117.658 -1.690 RESID 98 (M): HA 4.614 4.614 4.425 0.189 RESID 98 (M): CA 51.685 51.685 56.333 -4.648 RESID 98 (M): CB 29.808 29.808 33.449 -3.641 RESID 98 (M): H 8.168 8.168 7.737 0.431 RESID 99 (T): N 118.683 118.683 113.930 4.753 RESID 99 (T): HA 4.184 4.184 4.447 -0.263 RESID 99 (T): CA 59.813 59.813 60.647 -0.834 RESID 99 (T): CB 65.438 65.438 67.505 -2.067 RESID 99 (T): H 8.562 8.562 8.479 0.083 RESID 100 (V): HA 4.119 4.119 4.206 -0.087 RESID 100 (V): CA 56.702 56.702 61.985 -5.283 RESID 100 (V): H 8.392 8.392 7.828 0.564 RESID 101 (S): N 121.736 121.736 120.274 1.462 RESID 101 (S): HA 4.645 4.645 4.907 -0.262 RESID 101 (S): CA 56.852 56.852 58.462 -1.610 RESID 101 (S): CB 61.739 61.739 63.914 -2.175 RESID 101 (S): H 8.079 8.079 8.725 -0.646 RESID 102 (T): N 110.147 110.147 110.449 -0.302 RESID 102 (T): HA 5.450 5.450 4.847 0.603 RESID 102 (T): CA 56.522 56.522 60.592 -4.070 RESID 102 (T): CB 71.007 71.007 71.230 -0.223 RESID 102 (T): H 7.276 7.276 7.272 0.004 RESID 103 (A): N 124.013 124.013 128.443 -4.430 RESID 103 (A): HA 3.954 3.954 4.019 -0.065 RESID 103 (A): CA 52.278 52.278 55.593 -3.315 RESID 103 (A): CB 15.684 15.684 18.701 -3.017 RESID 103 (A): H 8.433 8.433 8.744 -0.311 RESID 104 (A): N 119.649 119.649 120.901 -1.252 RESID 104 (A): HA 4.286 4.286 4.332 -0.046 RESID 104 (A): CA 52.302 52.302 54.393 -2.091 RESID 104 (A): CB 16.520 16.520 18.259 -1.739 RESID 104 (A): H 8.474 8.474 8.074 0.400 RESID 105 (A): N 120.587 120.587 120.716 -0.129 RESID 105 (A): HA 4.264 4.264 4.047 0.217 RESID 105 (A): CA 52.198 52.198 54.780 -2.582 RESID 105 (A): CB 15.745 15.745 18.314 -2.569 RESID 105 (A): H 8.050 8.050 7.772 0.278 RESID 106 (A): N 121.752 121.752 121.727 0.025 RESID 106 (A): HA 3.267 3.267 3.978 -0.711 RESID 106 (A): CA 51.511 51.511 55.331 -3.820 RESID 106 (A): CB 16.048 16.048 18.614 -2.566 RESID 106 (A): H 8.071 8.071 7.898 0.173 RESID 107 (E): N 119.133 119.133 118.354 0.779 RESID 107 (E): HA 3.859 3.859 3.885 -0.026 RESID 107 (E): CA 57.335 57.335 59.194 -1.859 RESID 107 (E): CB 27.109 27.109 29.046 -1.937 RESID 107 (E): H 8.711 8.711 7.989 0.722 RESID 108 (N): N 118.306 118.306 119.415 -1.109 RESID 108 (N): HA 4.601 4.601 4.522 0.079 RESID 108 (N): CA 53.971 53.971 56.093 -2.122 RESID 108 (N): CB 35.452 35.452 38.759 -3.307 RESID 108 (N): H 8.045 8.045 7.788 0.257 RESID 109 (M): N 120.038 120.038 119.124 0.914 RESID 109 (M): HA 4.305 4.305 4.222 0.083 RESID 109 (M): CA 55.602 55.602 58.655 -3.053 RESID 109 (M): CB 29.771 29.771 32.380 -2.609 RESID 109 (M): H 8.401 8.401 8.043 0.358 RESID 110 (Y): N 121.616 121.616 121.430 0.186 RESID 110 (Y): HA 3.663 3.663 4.124 -0.461 RESID 110 (Y): CA 58.925 58.925 62.174 -3.249 RESID 110 (Y): CB 35.926 35.926 38.587 -2.661 RESID 110 (Y): H 8.651 8.651 8.712 -0.061 RESID 111 (S): N 110.621 110.621 113.662 -3.041 RESID 111 (S): HA 4.540 4.540 4.366 0.174 RESID 111 (S): CA 58.395 58.395 61.018 -2.623 RESID 111 (S): CB 60.600 60.600 63.416 -2.816 RESID 111 (S): H 7.394 7.394 7.981 -0.587 RESID 112 (Q): N 125.643 125.643 122.402 3.241 RESID 112 (Q): HA 4.059 4.059 4.061 -0.002 RESID 112 (Q): CA 56.083 56.083 58.690 -2.607 RESID 112 (Q): CB 25.645 25.645 29.023 -3.378 RESID 112 (Q): H 8.774 8.774 8.401 0.373 RESID 113 (M): N 114.866 114.866 116.065 -1.199 RESID 113 (M): HA 4.275 4.275 4.577 -0.302 RESID 113 (M): CA 53.246 53.246 53.874 -0.628 RESID 113 (M): CB 31.365 31.365 32.981 -1.616 RESID 113 (M): H 8.070 8.070 7.777 0.293 RESID 114 (G): N 107.252 107.252 108.419 -1.167 RESID 114 (G): CA 42.960 42.960 45.872 -2.912 RESID 114 (G): H 8.012 8.012 7.651 0.361 RESID 115 (L): N 114.939 114.939 117.693 -2.754 RESID 115 (L): HA 3.875 3.875 3.650 0.225 RESID 115 (L): CA 53.209 53.209 55.301 -2.092 RESID 115 (L): CB 35.458 35.458 40.545 -5.087 RESID 115 (L): H 7.447 7.447 7.762 -0.315 RESID 116 (D): N 116.423 116.423 116.923 -0.500 RESID 116 (D): HA 4.670 4.670 4.404 0.266 RESID 116 (D): CA 52.303 52.303 54.758 -2.455 RESID 116 (D): CB 37.319 37.319 41.097 -3.778 RESID 116 (D): H 8.518 8.518 7.921 0.597 RESID 117 (T): N 113.582 113.582 113.935 -0.353 RESID 117 (T): HA 4.194 4.194 4.149 0.045 RESID 117 (T): CA 58.925 58.925 61.652 -2.727 RESID 117 (T): CB 67.320 67.320 69.535 -2.215 RESID 117 (T): H 7.240 7.240 8.152 -0.912 RESID 118 (R): N 126.068 126.068 121.919 4.149 RESID 118 (R): HA 4.566 4.566 4.268 0.298 RESID 118 (R): CA 52.343 52.343 55.637 -3.294 RESID 118 (R): CB 33.708 33.708 29.713 3.995 RESID 118 (R): H 8.711 8.711 8.451 0.260 RESID 119 (P): HA 2.078 2.078 4.449 -2.371 RESID 119 (P): CA 60.043 60.043 62.618 -2.575 RESID 120 (S): N 116.251 116.251 116.037 0.214 RESID 120 (S): HA 4.385 4.385 4.414 -0.029 RESID 120 (S): CA 55.352 55.352 59.225 -3.873 RESID 120 (S): CB 61.037 61.037 63.691 -2.654 RESID 120 (S): H 8.385 8.385 8.199 0.186 RESID 121 (M): N 123.171 123.171 121.938 1.233 RESID 121 (M): HA 4.289 4.289 4.783 -0.494 RESID 121 (M): CA 53.282 53.282 55.296 -2.014 RESID 121 (M): CB 30.755 30.755 34.233 -3.478 RESID 121 (M): H 8.297 8.297 8.239 0.058 RESID 122 (K): HA 4.258 4.258 4.326 -0.068 RESID 122 (K): CA 53.669 53.669 57.831 -4.162 RESID 123 (E): N 122.135 122.135 118.134 4.001 RESID 123 (E): CA 47.903 47.903 56.036 -8.133 RESID 123 (E): CB 30.404 30.404 31.259 -0.855 RESID 123 (E): H 8.505 8.505 8.149 0.356 RESID 124 (A): N 125.340 125.340 122.302 3.038 RESID 124 (A): HA 4.331 4.331 4.759 -0.428 RESID 124 (A): CA 49.833 49.833 51.289 -1.456 RESID 124 (A): CB 16.665 16.665 20.304 -3.639 RESID 124 (A): H 8.422 8.422 7.859 0.563 RESID 125 (G): N 108.426 108.426 107.510 0.916 RESID 125 (G): CA 42.741 42.741 45.811 -3.070 RESID 125 (G): H 8.401 8.401 8.279 0.122 RESID 126 (G): N 109.792 109.792 110.470 -0.678 RESID 126 (G): CA 42.247 42.247 45.432 -3.185 RESID 126 (G): H 8.515 8.515 8.287 0.228 RESID 127 (K): N 120.366 120.366 123.395 -3.029 RESID 127 (K): HA 4.321 4.321 4.507 -0.186 RESID 127 (K): CA 53.544 53.544 55.929 -2.385 RESID 127 (K): CB 30.352 30.352 33.831 -3.479 RESID 127 (K): H 8.244 8.244 8.354 -0.110 RESID 128 (E): N 122.270 122.270 123.871 -1.601 RESID 128 (E): CA 56.044 56.044 56.063 -0.019 RESID 128 (E): H 8.559 8.559 8.640 -0.081 RESID 129 (E): N 122.282 122.282 121.239 1.043 RESID 129 (E): CA 56.536 56.536 56.893 -0.357 RESID 129 (E): CB 30.189 30.189 30.310 -0.121 RESID 129 (E): H 8.027 8.027 8.324 -0.297 RESID 130 (G): N 110.258 110.258 109.105 1.153 RESID 130 (G): CA 41.661 41.661 44.628 -2.967 RESID 130 (G): H 10.190 10.190 8.174 2.016 RESID 132 (P): HA 4.379 4.379 4.332 0.047 RESID 132 (P): CA 60.469 60.469 64.052 -3.583 RESID 132 (P): CB 29.231 29.231 32.165 -2.934 RESID 133 (Q): N 119.932 119.932 118.663 1.269 RESID 133 (Q): HA 4.319 4.319 4.095 0.224 RESID 133 (Q): CA 53.249 53.249 55.852 -2.603 RESID 133 (Q): CB 29.655 29.655 28.449 1.206 RESID 133 (Q): H 8.478 8.478 8.534 -0.056 RESID 134 (A): N 124.828 124.828 125.007 -0.179 RESID 134 (A): HA 4.249 4.249 4.523 -0.274 RESID 134 (A): CA 49.692 49.692 52.212 -2.520 RESID 134 (A): CB 16.024 16.024 19.934 -3.910 RESID 134 (A): H 8.263 8.263 8.090 0.173 N HA C CA CB H RESID 4 (G): 5.231 ----- ----- -1.569 ----- -0.147 RESID 5 (A): 2.072 -0.511 ----- -2.675 -4.314 -0.127 RESID 6 (S): -3.922 -0.176 ----- -2.836 -2.627 -0.386 RESID 7 (R): -4.224 ----- ----- 0.242 0.625 -0.237 RESID 8 (D): 0.122 -0.279 ----- -1.634 -14.127 -0.868 RESID 9 (W): 0.467 -0.347 ----- -4.072 -1.476 0.285 RESID 10 (K): -1.595 0.249 ----- -0.701 -4.248 -0.089 RESID 11 (M): 1.574 0.336 ----- -5.214 ----- 0.057 RESID 12 (A): -0.480 0.180 ----- 4.819 -0.513 -0.061 RESID 13 (I): 0.000 ----- ----- 2.180 -7.899 0.558 RESID 15 (R): ----- ----- ----- 1.871 ----- ----- RESID 16 (C): -4.613 -0.083 ----- -2.502 2.035 -0.191 RESID 17 (S): -2.017 0.484 ----- -3.155 -2.358 -0.496 RESID 18 (N): -2.538 0.153 ----- -1.825 -1.250 -0.227 RESID 19 (V): 2.012 -0.836 ----- -0.517 -5.076 0.236 RESID 20 (A): -0.381 0.161 -8.332 -0.199 -4.784 0.854 RESID 21 (V): 0.323 -0.015 ----- -0.452 -1.737 0.116 RESID 22 (G): 4.525 ----- ----- -1.937 ----- 0.626 RESID 23 (V): 1.001 0.257 ----- -4.744 -1.302 -0.352 RESID 24 (G): 5.872 ----- ----- -1.615 ----- 1.250 RESID 25 (G): 0.483 ----- ----- -3.145 ----- 0.048 RESID 26 (K): ----- 0.029 ----- -2.609 ----- ----- RESID 27 (S): ----- 0.261 ----- -0.323 -0.639 -0.140 RESID 28 (K): 1.284 -0.331 ----- 1.333 -1.162 0.144 RESID 29 (K): 1.295 -0.426 ----- -1.472 -2.162 0.394 RESID 30 (F): 1.407 -0.842 ----- 2.083 -3.193 -0.015 RESID 31 (G): 0.326 ----- ----- -3.572 ----- 0.588 RESID 32 (E): 0.441 0.000 ----- -2.417 -2.285 0.420 RESID 33 (G): 3.184 ----- ----- -3.176 ----- 0.010 RESID 34 (N): -2.096 -0.502 ----- -1.338 -2.103 0.796 RESID 35 (F): -1.692 0.022 ----- -1.528 -1.698 -0.458 RESID 36 (R): -0.825 -0.500 ----- -1.336 3.974 0.238 RESID 37 (W): -2.773 -0.094 ----- -1.925 -1.852 0.107 RESID 38 (A): -3.608 0.531 ----- -1.769 -2.146 0.454 RESID 39 (I): -5.399 0.710 ----- -9.110 -6.754 0.361 RESID 40 (R): 0.607 0.130 ----- -2.732 -0.157 -0.026 RESID 41 (M): ----- 0.413 ----- -3.813 -1.580 ----- RESID 42 (A): 0.888 0.600 ----- -2.995 -1.217 0.513 RESID 43 (N): 2.220 0.240 ----- -5.447 -2.347 0.721 RESID 44 (V): -0.321 0.039 ----- -2.554 -2.974 0.712 RESID 45 (S): -1.075 0.186 ----- -2.554 -2.022 -0.058 RESID 46 (T): -4.614 0.357 ----- -5.953 -2.151 -0.629 RESID 47 (G): -0.327 ----- ----- -1.121 ----- 0.443 RESID 48 (R): 0.131 0.026 ----- -4.011 -2.440 0.125 RESID 49 (E): 0.845 0.219 ----- -2.813 -0.701 0.115 RESID 50 (P): ----- ----- ----- 1.495 ----- ----- RESID 51 (G): -6.123 ----- ----- -3.587 ----- -0.039 RESID 52 (D): -0.589 -0.565 ----- -1.846 -6.214 -0.973 RESID 53 (I): 13.912 -0.267 ----- -3.750 -3.292 0.035 RESID 54 (P): ----- -0.076 ----- -2.788 -1.724 ----- RESID 55 (E): -5.110 0.454 ----- -4.075 0.358 0.277 RESID 56 (T): -3.578 0.350 ----- -4.922 -0.761 -0.036 RESID 57 (L): -1.629 0.454 ----- -2.602 -4.060 0.349 RESID 58 (D): 1.028 ----- ----- 0.908 -2.496 0.046 RESID 59 (Q): -0.927 -0.037 ----- -2.789 -2.781 0.112 RESID 60 (L): 0.886 0.128 ----- -3.084 5.780 0.220 RESID 61 (R): -0.774 -0.004 ----- -3.462 -1.273 1.337 RESID 62 (L): -1.663 -0.129 ----- -1.371 -3.185 0.018 RESID 63 (V): -1.501 -0.097 ----- -2.786 -2.503 -0.350 RESID 64 (I): -1.199 -0.109 ----- -0.351 -3.245 0.603 RESID 65 (C): 0.749 0.279 ----- -1.452 -2.622 1.131 RESID 66 (D): -0.477 -0.073 ----- 0.639 -2.498 0.700 RESID 67 (L): -1.724 -0.058 ----- -1.353 -9.342 0.620 RESID 69 (E): ----- 0.373 ----- -3.772 0.340 ----- RESID 70 (R): 2.770 0.417 ----- -6.753 0.218 0.557 RESID 71 (R): 3.749 -1.497 ----- -4.399 0.379 -0.241 RESID 73 (K): ----- 0.020 ----- -2.796 -1.576 ----- RESID 74 (F): -3.291 0.495 ----- -3.398 -3.089 0.758 RESID 75 (G): 4.057 ----- ----- -2.205 ----- 0.225 RESID 76 (S): -1.635 -0.314 ----- -3.478 -1.957 0.129 RESID 77 (S): -3.901 -0.128 ----- -3.483 -1.760 0.352 RESID 78 (K): -1.274 0.686 ----- -5.660 -3.180 0.117 RESID 79 (E): -0.575 -0.016 ----- -1.885 -2.831 0.942 RESID 80 (I): -0.152 0.050 ----- -3.089 -1.870 0.170 RESID 81 (D): 0.702 -0.028 ----- -2.018 -3.470 0.106 RESID 82 (M): -0.067 0.552 ----- -4.999 -3.093 0.250 RESID 83 (A): 4.749 -0.052 ----- -1.138 -3.419 2.271 RESID 84 (I): -2.559 -0.075 ----- -1.167 -2.644 0.726 RESID 85 (V): -2.914 0.519 ----- -11.348 -2.407 -0.428 RESID 86 (T): 1.769 0.133 ----- -6.974 -2.943 -0.257 RESID 87 (L): -0.174 0.477 ----- -1.028 -9.784 0.054 RESID 88 (K): -0.432 0.152 ----- -3.592 -2.572 0.306 RESID 89 (V): 1.930 0.094 ----- -9.466 ----- -0.207 RESID 90 (F): -1.930 0.248 ----- -3.569 -2.666 -0.630 RESID 91 (A): -3.097 0.782 ----- -0.614 -2.414 0.683 RESID 92 (V): -4.416 -0.070 ----- -2.937 -0.740 0.174 RESID 93 (A): -1.439 0.410 ----- -4.315 -1.631 0.337 RESID 94 (G): -1.445 ----- ----- -1.691 ----- -0.592 RESID 95 (L): -0.564 0.012 ----- -2.812 -3.517 0.191 RESID 96 (L): -1.653 -0.054 ----- -2.459 -2.541 0.027 RESID 97 (N): -0.905 -0.186 ----- -3.131 -2.038 -0.698 RESID 98 (M): -1.690 0.189 ----- -4.648 -3.641 0.431 RESID 99 (T): 4.753 -0.263 ----- -0.834 -2.067 0.083 RESID 100 (V): ----- -0.087 ----- -5.283 ----- 0.564 RESID 101 (S): 1.462 -0.262 ----- -1.610 -2.175 -0.646 RESID 102 (T): -0.302 0.603 ----- -4.070 -0.223 0.004 RESID 103 (A): -4.430 -0.065 ----- -3.315 -3.017 -0.311 RESID 104 (A): -1.252 -0.046 ----- -2.091 -1.739 0.400 RESID 105 (A): -0.129 0.217 ----- -2.582 -2.569 0.278 RESID 106 (A): 0.025 -0.711 ----- -3.820 -2.566 0.173 RESID 107 (E): 0.779 -0.026 ----- -1.859 -1.937 0.722 RESID 108 (N): -1.109 0.079 ----- -2.122 -3.307 0.257 RESID 109 (M): 0.914 0.083 ----- -3.053 -2.609 0.358 RESID 110 (Y): 0.186 -0.461 ----- -3.249 -2.661 -0.061 RESID 111 (S): -3.041 0.174 ----- -2.623 -2.816 -0.587 RESID 112 (Q): 3.241 -0.002 ----- -2.607 -3.378 0.373 RESID 113 (M): -1.199 -0.302 ----- -0.628 -1.616 0.293 RESID 114 (G): -1.167 ----- ----- -2.912 ----- 0.361 RESID 115 (L): -2.754 0.225 ----- -2.092 -5.087 -0.315 RESID 116 (D): -0.500 0.266 ----- -2.455 -3.778 0.597 RESID 117 (T): -0.353 0.045 ----- -2.727 -2.215 -0.912 RESID 118 (R): 4.149 0.298 ----- -3.294 3.995 0.260 RESID 119 (P): ----- -2.371 ----- -2.575 ----- ----- RESID 120 (S): 0.214 -0.029 ----- -3.873 -2.654 0.186 RESID 121 (M): 1.233 -0.494 ----- -2.014 -3.478 0.058 RESID 122 (K): ----- -0.068 ----- -4.162 ----- ----- RESID 123 (E): 4.001 ----- ----- -8.133 -0.855 0.356 RESID 124 (A): 3.038 -0.428 ----- -1.456 -3.639 0.563 RESID 125 (G): 0.916 ----- ----- -3.070 ----- 0.122 RESID 126 (G): -0.678 ----- ----- -3.185 ----- 0.228 RESID 127 (K): -3.029 -0.186 ----- -2.385 -3.479 -0.110 RESID 128 (E): -1.601 ----- ----- -0.019 ----- -0.081 RESID 129 (E): 1.043 ----- ----- -0.357 -0.121 -0.297 RESID 130 (G): 1.153 ----- ----- -2.967 ----- 2.016 RESID 132 (P): ----- 0.047 ----- -3.583 -2.934 ----- RESID 133 (Q): 1.269 0.224 ----- -2.603 1.206 -0.056 RESID 134 (A): -0.179 -0.274 ----- -2.520 -3.910 0.173 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 116 Average Difference: 0.190 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 106 Average Difference: -0.003 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 8.332 ppm Count: 1 Average Difference: 8.332 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.392 ppm Count: 128 Average Difference: 2.615 +/- 2.170 ppm DATA CS_STAT_INFO CB RMS: 3.417 ppm Count: 105 Average Difference: 2.399 +/- 2.446 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 118 Average Difference: -0.174 +/- 0.502 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 122.641 -3.275 RESID 3 (N): HA 4.583 4.583 4.790 -0.207 RESID 3 (N): CA 51.391 51.391 52.456 -1.065 RESID 3 (N): CB 35.712 35.712 36.963 -1.251 RESID 3 (N): H 8.596 8.596 8.319 0.278 RESID 4 (G): N 112.829 112.829 109.782 3.047 RESID 4 (G): CA 42.702 42.702 44.748 -2.046 RESID 4 (G): H 8.073 8.073 7.744 0.329 RESID 5 (A): N 123.630 123.630 121.418 2.212 RESID 5 (A): HA 4.403 4.403 4.100 0.303 RESID 5 (A): CA 49.640 49.640 52.547 -2.907 RESID 5 (A): CB 16.414 16.414 17.966 -1.552 RESID 5 (A): H 8.008 8.008 8.318 -0.310 RESID 6 (S): N 114.866 114.866 113.292 1.574 RESID 6 (S): HA 4.270 4.270 4.439 -0.169 RESID 6 (S): CA 56.023 56.023 58.930 -2.907 RESID 6 (S): CB 60.936 60.936 63.852 -2.917 RESID 6 (S): H 8.293 8.293 8.352 -0.059 RESID 7 (R): N 119.250 119.250 122.130 -2.880 RESID 7 (R): CA 59.506 59.506 59.628 -0.122 RESID 7 (R): CB 30.422 30.422 29.953 0.469 RESID 7 (R): H 8.305 8.305 8.735 -0.430 RESID 8 (D): N 119.662 119.662 118.179 1.483 RESID 8 (D): HA 4.153 4.153 4.416 -0.263 RESID 8 (D): CA 56.554 56.554 58.127 -1.573 RESID 8 (D): CB 26.501 26.501 40.218 -13.717 RESID 8 (D): H 7.915 7.915 8.712 -0.797 RESID 9 (W): N 121.861 121.861 121.039 0.822 RESID 9 (W): HA 4.116 4.116 4.440 -0.324 RESID 9 (W): CA 55.962 55.962 60.349 -4.387 RESID 9 (W): CB 28.022 28.022 29.803 -1.781 RESID 9 (W): H 8.222 8.222 7.377 0.845 RESID 10 (K): N 118.681 118.681 118.814 -0.133 RESID 10 (K): HA 4.282 4.282 3.873 0.409 RESID 10 (K): CA 58.899 58.899 59.473 -0.574 RESID 10 (K): CB 28.039 28.039 32.371 -4.332 RESID 10 (K): H 8.003 8.003 8.155 -0.152 RESID 11 (M): N 119.366 119.366 119.281 0.085 RESID 11 (M): HA 4.559 4.559 4.152 0.407 RESID 11 (M): CA 53.485 53.485 58.204 -4.719 RESID 11 (M): H 8.041 8.041 8.236 -0.195 RESID 12 (A): N 122.650 122.650 122.619 0.031 RESID 12 (A): HA 4.209 4.209 4.048 0.161 RESID 12 (A): CA 59.799 59.799 54.999 4.800 RESID 12 (A): CB 17.772 17.772 18.416 -0.644 RESID 12 (A): H 7.904 7.904 7.984 -0.080 RESID 13 (I): N 117.322 117.322 117.231 0.091 RESID 13 (I): CA 64.578 64.578 63.233 1.345 RESID 13 (I): CB 28.903 28.903 36.150 -7.247 RESID 13 (I): H 8.380 8.380 8.167 0.213 RESID 15 (R): CA 59.916 59.916 57.931 1.985 RESID 16 (C): N 116.263 116.263 119.445 -3.182 RESID 16 (C): HA 4.045 4.045 4.230 -0.185 RESID 16 (C): CA 59.784 59.784 63.242 -3.458 RESID 16 (C): CB 28.810 28.810 27.165 1.645 RESID 16 (C): H 7.799 7.799 8.236 -0.437 RESID 17 (S): N 114.606 114.606 115.244 -0.638 RESID 17 (S): HA 4.952 4.952 4.082 0.870 RESID 17 (S): CA 58.171 58.171 61.964 -3.793 RESID 17 (S): CB 60.740 60.740 62.889 -2.149 RESID 17 (S): H 7.830 7.830 7.714 0.116 RESID 18 (N): N 116.143 116.143 117.439 -1.296 RESID 18 (N): HA 5.008 5.008 4.878 0.130 RESID 18 (N): CA 50.475 50.475 52.294 -1.819 RESID 18 (N): CB 37.289 37.289 38.556 -1.267 RESID 18 (N): H 7.557 7.557 7.557 0.000 RESID 19 (V): N 121.616 121.616 119.735 1.881 RESID 19 (V): HA 3.499 3.499 4.390 -0.891 RESID 19 (V): CA 59.730 59.730 60.284 -0.554 RESID 19 (V): CB 29.042 29.042 34.266 -5.224 RESID 19 (V): H 7.919 7.919 7.680 0.239 RESID 20 (A): N 129.139 129.139 128.399 0.740 RESID 20 (A): HA 4.795 4.795 4.596 0.199 RESID 20 (A): C 169.500 169.500 177.368 -7.868 RESID 20 (A): CA 49.415 49.415 50.791 -1.376 RESID 20 (A): CB 17.716 17.716 21.774 -4.058 RESID 20 (A): H 8.150 8.150 7.572 0.578 RESID 21 (V): N 120.390 120.390 117.699 2.691 RESID 21 (V): HA 3.767 3.767 4.470 -0.703 RESID 21 (V): CA 63.578 63.578 63.138 0.440 RESID 21 (V): CB 29.746 29.746 32.180 -2.434 RESID 21 (V): H 8.319 8.319 8.399 -0.080 RESID 22 (G): N 108.884 108.884 107.118 1.766 RESID 22 (G): CA 41.968 41.968 44.275 -2.307 RESID 22 (G): H 8.221 8.221 7.591 0.630 RESID 23 (V): N 117.439 117.439 118.025 -0.586 RESID 23 (V): HA 4.238 4.238 4.186 0.052 RESID 23 (V): CA 59.088 59.088 62.987 -3.899 RESID 23 (V): CB 30.434 30.434 32.449 -2.015 RESID 23 (V): H 8.003 8.003 8.332 -0.329 RESID 24 (G): N 112.616 112.616 110.477 2.139 RESID 24 (G): CA 42.779 42.779 45.377 -2.598 RESID 24 (G): H 8.716 8.716 8.029 0.687 RESID 25 (G): N 108.753 108.753 109.702 -0.949 RESID 25 (G): CA 42.000 42.000 45.429 -3.429 RESID 25 (G): H 8.286 8.286 7.654 0.632 RESID 26 (K): HA 4.376 4.376 4.522 -0.146 RESID 26 (K): CA 53.512 53.512 56.185 -2.673 RESID 27 (S): HA 4.922 4.922 4.382 0.540 RESID 27 (S): CA 56.876 56.876 58.967 -2.091 RESID 27 (S): CB 64.578 64.578 63.680 0.898 RESID 27 (S): H 7.831 7.831 8.023 -0.192 RESID 28 (K): N 122.919 122.919 121.441 1.478 RESID 28 (K): HA 4.184 4.184 4.476 -0.291 RESID 28 (K): CA 56.539 56.539 55.501 1.038 RESID 28 (K): CB 33.366 33.366 34.480 -1.114 RESID 28 (K): H 8.589 8.589 8.052 0.537 RESID 29 (K): N 120.917 120.917 120.797 0.120 RESID 29 (K): HA 4.383 4.383 4.492 -0.109 RESID 29 (K): CA 53.535 53.535 54.988 -1.453 RESID 29 (K): CB 32.076 32.076 34.340 -2.264 RESID 29 (K): H 8.471 8.471 8.144 0.327 RESID 30 (F): N 119.366 119.366 117.982 1.384 RESID 30 (F): HA 3.858 3.858 4.759 -0.901 RESID 30 (F): CA 58.172 58.172 57.146 1.026 RESID 30 (F): CB 38.242 38.242 42.166 -3.924 RESID 30 (F): H 8.000 8.000 8.293 -0.293 RESID 31 (G): N 106.991 106.991 107.298 -0.307 RESID 31 (G): CA 40.936 40.936 44.831 -3.894 RESID 31 (G): H 8.404 8.404 8.365 0.039 RESID 32 (E): N 120.491 120.491 120.807 -0.316 RESID 32 (E): HA 4.112 4.112 3.696 0.416 RESID 32 (E): CA 58.171 58.171 59.030 -0.859 RESID 32 (E): CB 27.306 27.306 29.550 -2.244 RESID 32 (E): H 9.168 9.168 8.744 0.424 RESID 33 (G): N 109.241 109.241 107.472 1.769 RESID 33 (G): CA 43.591 43.591 47.088 -3.497 RESID 33 (G): H 8.613 8.613 8.477 0.136 RESID 34 (N): N 118.241 118.241 120.643 -2.402 RESID 34 (N): HA 4.038 4.038 4.631 -0.593 RESID 34 (N): CA 54.463 54.463 56.312 -1.849 RESID 34 (N): CB 36.394 36.394 38.708 -2.314 RESID 34 (N): H 7.897 7.897 7.905 -0.008 RESID 35 (F): N 117.116 117.116 120.449 -3.333 RESID 35 (F): HA 4.088 4.088 4.155 -0.067 RESID 35 (F): CA 59.312 59.312 61.703 -2.391 RESID 35 (F): CB 35.828 35.828 38.553 -2.725 RESID 35 (F): H 7.180 7.180 8.299 -1.119 RESID 36 (R): N 117.825 117.825 118.856 -1.031 RESID 36 (R): HA 3.572 3.572 4.062 -0.490 RESID 36 (R): CA 58.242 58.242 59.476 -1.234 RESID 36 (R): CB 33.997 33.997 29.546 4.451 RESID 36 (R): H 8.278 8.278 8.150 0.128 RESID 37 (W): N 118.845 118.845 122.776 -3.931 RESID 37 (W): HA 4.134 4.134 4.270 -0.136 RESID 37 (W): CA 58.900 58.900 61.251 -2.351 RESID 37 (W): CB 27.449 27.449 29.495 -2.046 RESID 37 (W): H 8.106 8.106 8.166 -0.060 RESID 38 (A): N 119.609 119.609 122.445 -2.836 RESID 38 (A): HA 4.429 4.429 3.749 0.680 RESID 38 (A): CA 52.894 52.894 54.617 -1.723 RESID 38 (A): CB 16.399 16.399 18.677 -2.278 RESID 38 (A): H 8.332 8.332 7.935 0.397 RESID 39 (I): N 114.866 114.866 119.633 -4.767 RESID 39 (I): HA 4.364 4.364 3.558 0.806 RESID 39 (I): CA 55.584 55.584 66.191 -10.607 RESID 39 (I): CB 31.492 31.492 37.716 -6.224 RESID 39 (I): H 8.161 8.161 8.588 -0.427 RESID 40 (R): N 120.240 120.240 119.305 0.935 RESID 40 (R): HA 4.066 4.066 3.882 0.184 RESID 40 (R): CA 56.639 56.639 59.647 -3.008 RESID 40 (R): CB 29.809 29.809 30.140 -0.331 RESID 40 (R): H 8.446 8.446 8.110 0.336 RESID 41 (M): HA 4.305 4.305 3.922 0.383 RESID 41 (M): CA 53.585 53.585 58.504 -4.919 RESID 41 (M): CB 29.902 29.902 31.964 -2.062 RESID 42 (A): N 122.782 122.782 122.059 0.723 RESID 42 (A): HA 4.548 4.548 3.855 0.693 RESID 42 (A): CA 52.276 52.276 55.352 -3.076 RESID 42 (A): CB 16.860 16.860 18.160 -1.300 RESID 42 (A): H 8.556 8.556 8.377 0.179 RESID 43 (N): N 119.366 119.366 117.016 2.350 RESID 43 (N): HA 4.694 4.694 4.447 0.247 RESID 43 (N): CA 50.337 50.337 55.825 -5.488 RESID 43 (N): CB 35.691 35.691 38.072 -2.381 RESID 43 (N): H 8.613 8.613 7.894 0.719 RESID 44 (V): N 118.466 118.466 119.204 -0.738 RESID 44 (V): HA 3.899 3.899 3.928 -0.029 RESID 44 (V): CA 63.094 63.094 64.729 -1.635 RESID 44 (V): CB 28.921 28.921 31.746 -2.825 RESID 44 (V): H 8.464 8.464 7.740 0.724 RESID 45 (S): N 113.763 113.763 115.990 -2.227 RESID 45 (S): HA 4.328 4.328 4.133 0.195 RESID 45 (S): CA 58.553 58.553 61.382 -2.829 RESID 45 (S): CB 61.343 61.343 63.305 -1.962 RESID 45 (S): H 7.963 7.963 8.222 -0.259 RESID 46 (T): N 106.729 106.729 110.256 -3.527 RESID 46 (T): HA 4.602 4.602 4.283 0.319 RESID 46 (T): CA 58.026 58.026 63.739 -5.713 RESID 46 (T): CB 67.285 67.285 69.595 -2.310 RESID 46 (T): H 7.560 7.560 8.301 -0.741 RESID 47 (G): N 109.384 109.384 109.425 -0.041 RESID 47 (G): CA 43.809 43.809 44.806 -0.997 RESID 47 (G): H 7.539 7.539 7.427 0.112 RESID 48 (R): N 120.563 120.563 120.613 -0.050 RESID 48 (R): HA 4.353 4.353 4.311 0.042 RESID 48 (R): CA 52.339 52.339 56.268 -3.929 RESID 48 (R): CB 29.760 29.760 32.278 -2.518 RESID 48 (R): H 8.220 8.220 8.117 0.103 RESID 49 (E): N 122.874 122.874 121.404 1.470 RESID 49 (E): HA 4.322 4.322 4.105 0.217 RESID 49 (E): CA 54.134 54.134 57.175 -3.041 RESID 49 (E): CB 29.104 29.104 29.609 -0.505 RESID 49 (E): H 8.661 8.661 8.520 0.141 RESID 50 (P): CA 65.894 65.894 64.475 1.419 RESID 51 (G): N 102.859 102.859 108.045 -5.186 RESID 51 (G): CA 42.077 42.077 45.899 -3.822 RESID 51 (G): H 8.368 8.368 8.325 0.043 RESID 52 (D): N 120.491 120.491 119.835 0.656 RESID 52 (D): HA 4.380 4.380 4.793 -0.413 RESID 52 (D): CA 51.681 51.681 53.160 -1.479 RESID 52 (D): CB 37.801 37.801 44.304 -6.503 RESID 52 (D): H 7.204 7.204 7.927 -0.723 RESID 53 (I): N 127.662 127.662 121.183 6.479 RESID 53 (I): HA 4.530 4.530 4.574 -0.044 RESID 53 (I): CA 54.127 54.127 57.696 -3.568 RESID 53 (I): CB 35.495 35.495 36.758 -1.263 RESID 53 (I): H 8.255 8.255 8.202 0.053 RESID 54 (P): HA 4.486 4.486 4.630 -0.144 RESID 54 (P): CA 60.119 60.119 62.724 -2.605 RESID 54 (P): CB 28.795 28.795 32.592 -3.797 RESID 55 (E): N 117.116 117.116 119.681 -2.565 RESID 55 (E): HA 4.506 4.506 4.385 0.121 RESID 55 (E): CA 54.283 54.283 56.054 -1.771 RESID 55 (E): CB 29.682 29.682 29.340 0.342 RESID 55 (E): H 8.580 8.580 8.543 0.037 RESID 56 (T): N 105.122 105.122 112.550 -7.428 RESID 56 (T): HA 4.832 4.832 4.383 0.449 RESID 56 (T): CA 55.381 55.381 61.129 -5.748 RESID 56 (T): CB 70.771 70.771 70.147 0.624 RESID 56 (T): H 7.367 7.367 7.667 -0.300 RESID 57 (L): N 122.564 122.564 126.524 -3.960 RESID 57 (L): HA 4.432 4.432 3.946 0.486 RESID 57 (L): CA 55.409 55.409 58.386 -2.977 RESID 57 (L): CB 37.861 37.861 41.167 -3.306 RESID 57 (L): H 9.222 9.222 8.992 0.230 RESID 58 (D): N 119.366 119.366 118.995 0.371 RESID 58 (D): CA 58.280 58.280 57.240 1.040 RESID 58 (D): CB 37.357 37.357 40.717 -3.360 RESID 58 (D): H 8.570 8.570 8.487 0.083 RESID 59 (Q): N 118.241 118.241 119.480 -1.239 RESID 59 (Q): HA 4.032 4.032 4.058 -0.026 RESID 59 (Q): CA 55.917 55.917 58.412 -2.495 RESID 59 (Q): CB 26.074 26.074 28.593 -2.519 RESID 59 (Q): H 7.823 7.823 7.695 0.128 RESID 60 (L): N 121.691 121.691 120.669 1.022 RESID 60 (L): HA 4.079 4.079 3.977 0.102 RESID 60 (L): CA 55.271 55.271 57.699 -2.428 RESID 60 (L): CB 47.637 47.637 41.200 6.437 RESID 60 (L): H 8.187 8.187 8.602 -0.415 RESID 61 (R): N 117.960 117.960 119.008 -1.048 RESID 61 (R): HA 4.066 4.066 4.046 0.020 RESID 61 (R): CA 56.182 56.182 59.571 -3.389 RESID 61 (R): CB 28.916 28.916 29.999 -1.083 RESID 61 (R): H 9.133 9.133 7.962 1.171 RESID 62 (L): N 118.408 118.408 120.572 -2.164 RESID 62 (L): HA 4.026 4.026 4.123 -0.097 RESID 62 (L): CA 56.080 56.080 57.651 -1.571 RESID 62 (L): CB 38.364 38.364 41.853 -3.489 RESID 62 (L): H 7.817 7.817 7.686 0.131 RESID 63 (V): N 119.177 119.177 119.480 -0.303 RESID 63 (V): HA 3.537 3.537 3.430 0.107 RESID 63 (V): CA 64.501 64.501 67.138 -2.638 RESID 63 (V): CB 28.884 28.884 31.474 -2.590 RESID 63 (V): H 7.368 7.368 7.970 -0.602 RESID 64 (I): N 119.068 119.068 119.729 -0.661 RESID 64 (I): HA 3.540 3.540 3.619 -0.079 RESID 64 (I): CA 64.481 64.481 65.205 -0.724 RESID 64 (I): CB 34.712 34.712 37.726 -3.014 RESID 64 (I): H 8.320 8.320 7.734 0.586 RESID 65 (C): N 119.131 119.131 119.927 -0.796 RESID 65 (C): HA 4.330 4.330 4.001 0.329 RESID 65 (C): CA 60.908 60.908 62.953 -2.045 RESID 65 (C): CB 23.892 23.892 26.442 -2.550 RESID 65 (C): H 9.076 9.076 7.861 1.215 RESID 66 (D): N 120.537 120.537 120.692 -0.155 RESID 66 (D): HA 4.312 4.312 4.363 -0.051 RESID 66 (D): CA 57.764 57.764 57.907 -0.143 RESID 66 (D): CB 38.185 38.185 40.450 -2.265 RESID 66 (D): H 8.512 8.512 8.462 0.050 RESID 67 (L): N 119.364 119.364 120.184 -0.820 RESID 67 (L): HA 3.970 3.970 3.939 0.031 RESID 67 (L): CA 56.986 56.986 57.573 -0.587 RESID 67 (L): CB 32.746 32.746 41.978 -9.232 RESID 67 (L): H 8.971 8.971 7.842 1.129 RESID 69 (E): HA 4.429 4.429 3.971 0.458 RESID 69 (E): CA 55.765 55.765 59.772 -4.007 RESID 69 (E): CB 29.801 29.801 29.607 0.194 RESID 70 (R): N 122.186 122.186 118.156 4.030 RESID 70 (R): HA 4.486 4.486 4.184 0.302 RESID 70 (R): CA 52.533 52.533 58.660 -6.127 RESID 70 (R): CB 30.341 30.341 30.078 0.263 RESID 70 (R): H 8.345 8.345 7.854 0.491 RESID 71 (R): N 121.616 121.616 120.456 1.160 RESID 71 (R): HA 2.624 2.624 4.146 -1.522 RESID 71 (R): CA 54.179 54.179 59.040 -4.861 RESID 71 (R): CB 30.007 30.007 29.663 0.344 RESID 71 (R): H 8.480 8.480 7.999 0.481 RESID 73 (K): HA 4.072 4.072 4.084 -0.012 RESID 73 (K): CA 55.976 55.976 59.136 -3.160 RESID 73 (K): CB 30.752 30.752 32.631 -1.879 RESID 74 (F): N 115.001 115.001 117.120 -2.119 RESID 74 (F): HA 4.822 4.822 4.478 0.344 RESID 74 (F): CA 55.121 55.121 58.554 -3.433 RESID 74 (F): CB 37.587 37.587 40.585 -2.998 RESID 74 (F): H 8.530 8.530 7.780 0.750 RESID 75 (G): N 110.366 110.366 107.588 2.778 RESID 75 (G): CA 42.004 42.004 44.486 -2.482 RESID 75 (G): H 7.799 7.799 7.506 0.293 RESID 76 (S): N 113.283 113.283 114.817 -1.534 RESID 76 (S): HA 4.523 4.523 4.520 0.003 RESID 76 (S): CA 54.361 54.361 58.770 -4.409 RESID 76 (S): CB 61.887 61.887 63.596 -1.709 RESID 76 (S): H 8.417 8.417 8.307 0.110 RESID 77 (S): N 114.950 114.950 118.335 -3.385 RESID 77 (S): HA 4.535 4.535 4.744 -0.209 RESID 77 (S): CA 53.833 53.833 57.250 -3.417 RESID 77 (S): CB 63.488 63.488 65.652 -2.164 RESID 77 (S): H 8.428 8.428 8.219 0.209 RESID 78 (K): N 122.032 122.032 125.214 -3.182 RESID 78 (K): HA 4.675 4.675 3.971 0.704 RESID 78 (K): CA 54.127 54.127 59.943 -5.816 RESID 78 (K): CB 29.235 29.235 32.413 -3.178 RESID 78 (K): H 9.044 9.044 8.964 0.080 RESID 79 (E): N 118.232 118.232 120.050 -1.818 RESID 79 (E): HA 4.292 4.292 4.388 -0.096 RESID 79 (E): CA 58.104 58.104 59.664 -1.560 RESID 79 (E): CB 26.846 26.846 29.616 -2.770 RESID 79 (E): H 8.795 8.795 7.763 1.032 RESID 80 (I): N 120.491 120.491 119.958 0.533 RESID 80 (I): HA 3.729 3.729 3.735 -0.006 RESID 80 (I): CA 62.466 62.466 64.447 -1.981 RESID 80 (I): CB 36.109 36.109 36.416 -0.307 RESID 80 (I): H 7.892 7.892 8.287 -0.395 RESID 81 (D): N 120.491 120.491 121.066 -0.575 RESID 81 (D): HA 4.306 4.306 4.385 -0.079 RESID 81 (D): CA 55.374 55.374 57.909 -2.535 RESID 81 (D): CB 37.376 37.376 41.065 -3.689 RESID 81 (D): H 8.424 8.424 8.564 -0.140 RESID 82 (M): N 118.588 118.588 119.084 -0.496 RESID 82 (M): HA 4.610 4.610 4.286 0.324 RESID 82 (M): CA 54.472 54.472 58.552 -4.080 RESID 82 (M): CB 29.557 29.557 32.689 -3.132 RESID 82 (M): H 8.215 8.215 7.861 0.354 RESID 83 (A): N 127.525 127.525 124.122 3.403 RESID 83 (A): HA 4.099 4.099 4.281 -0.182 RESID 83 (A): CA 53.908 53.908 55.033 -1.125 RESID 83 (A): CB 14.810 14.810 18.442 -3.632 RESID 83 (A): H 10.165 10.165 7.951 2.214 RESID 84 (I): N 115.968 115.968 119.211 -3.243 RESID 84 (I): HA 3.534 3.534 3.621 -0.087 RESID 84 (I): CA 64.377 64.377 64.543 -0.166 RESID 84 (I): CB 35.417 35.417 38.319 -2.902 RESID 84 (I): H 8.437 8.437 7.661 0.776 RESID 85 (V): N 117.106 117.106 118.842 -1.736 RESID 85 (V): HA 4.045 4.045 3.423 0.622 RESID 85 (V): CA 55.925 55.925 67.319 -11.394 RESID 85 (V): CB 29.185 29.185 31.685 -2.500 RESID 85 (V): H 7.835 7.835 8.142 -0.307 RESID 86 (T): N 116.673 116.673 114.266 2.407 RESID 86 (T): HA 4.181 4.181 3.328 0.853 RESID 86 (T): CA 59.627 59.627 65.982 -6.355 RESID 86 (T): CB 65.856 65.856 68.273 -2.417 RESID 86 (T): H 8.254 8.254 7.644 0.610 RESID 87 (L): N 121.447 121.447 121.130 0.317 RESID 87 (L): HA 4.582 4.582 3.878 0.704 RESID 87 (L): CA 56.856 56.856 57.712 -0.856 RESID 87 (L): CB 31.825 31.825 41.449 -9.624 RESID 87 (L): H 7.913 7.913 8.240 -0.327 RESID 88 (K): N 119.505 119.505 119.469 0.036 RESID 88 (K): HA 4.141 4.141 3.706 0.435 RESID 88 (K): CA 56.070 56.070 58.792 -2.722 RESID 88 (K): CB 29.887 29.887 31.982 -2.095 RESID 88 (K): H 7.970 7.970 7.450 0.520 RESID 89 (V): N 119.366 119.366 120.476 -1.110 RESID 89 (V): HA 3.820 3.820 3.685 0.135 RESID 89 (V): CA 56.956 56.956 65.250 -8.294 RESID 89 (V): H 8.082 8.082 7.935 0.147 RESID 90 (F): N 119.366 119.366 120.690 -1.324 RESID 90 (F): HA 4.424 4.424 4.471 -0.047 RESID 90 (F): CA 55.151 55.151 59.855 -4.705 RESID 90 (F): CB 35.630 35.630 38.149 -2.519 RESID 90 (F): H 8.104 8.104 8.422 -0.318 RESID 91 (A): N 118.916 118.916 121.151 -2.235 RESID 91 (A): HA 4.516 4.516 3.614 0.902 RESID 91 (A): CA 54.412 54.412 54.775 -0.363 RESID 91 (A): CB 15.890 15.890 18.118 -2.228 RESID 91 (A): H 8.187 8.187 7.430 0.757 RESID 92 (V): N 113.741 113.741 118.350 -4.609 RESID 92 (V): HA 3.587 3.587 3.704 -0.117 RESID 92 (V): CA 63.579 63.579 66.426 -2.847 RESID 92 (V): CB 30.792 30.792 31.211 -0.419 RESID 92 (V): H 8.196 8.196 8.461 -0.265 RESID 93 (A): N 119.366 119.366 120.501 -1.135 RESID 93 (A): HA 4.694 4.694 4.265 0.429 RESID 93 (A): CA 50.281 50.281 54.112 -3.831 RESID 93 (A): CB 16.715 16.715 18.286 -1.571 RESID 93 (A): H 8.564 8.564 8.306 0.258 RESID 94 (G): N 104.958 104.958 106.743 -1.785 RESID 94 (G): CA 43.924 43.924 45.693 -1.769 RESID 94 (G): H 6.940 6.940 7.562 -0.622 RESID 95 (L): N 120.679 120.679 121.341 -0.662 RESID 95 (L): HA 4.005 4.005 4.013 -0.008 RESID 95 (L): CA 54.404 54.404 57.511 -3.107 RESID 95 (L): CB 38.225 38.225 41.931 -3.706 RESID 95 (L): H 7.724 7.724 7.566 0.158 RESID 96 (L): N 115.261 115.261 116.590 -1.329 RESID 96 (L): HA 4.275 4.275 4.375 -0.100 RESID 96 (L): CA 52.270 52.270 54.620 -2.350 RESID 96 (L): CB 38.686 38.686 41.303 -2.617 RESID 96 (L): H 7.723 7.723 7.796 -0.073 RESID 97 (N): N 112.672 112.672 113.514 -0.842 RESID 97 (N): HA 4.241 4.241 4.456 -0.215 RESID 97 (N): CA 51.200 51.200 54.331 -3.131 RESID 97 (N): CB 34.445 34.445 36.913 -2.468 RESID 97 (N): H 6.694 6.694 7.387 -0.693 RESID 98 (M): N 115.968 115.968 118.092 -2.124 RESID 98 (M): HA 4.614 4.614 4.298 0.316 RESID 98 (M): CA 51.685 51.685 56.722 -5.037 RESID 98 (M): CB 29.808 29.808 33.344 -3.536 RESID 98 (M): H 8.168 8.168 7.676 0.492 RESID 99 (T): N 118.683 118.683 112.078 6.605 RESID 99 (T): HA 4.184 4.184 4.454 -0.270 RESID 99 (T): CA 59.813 59.813 60.438 -0.625 RESID 99 (T): CB 65.438 65.438 68.364 -2.926 RESID 99 (T): H 8.562 8.562 8.332 0.230 RESID 100 (V): HA 4.119 4.119 4.340 -0.221 RESID 100 (V): CA 56.702 56.702 61.592 -4.890 RESID 100 (V): H 8.392 8.392 7.785 0.607 RESID 101 (S): N 121.736 121.736 120.052 1.684 RESID 101 (S): HA 4.645 4.645 4.921 -0.276 RESID 101 (S): CA 56.852 56.852 58.618 -1.766 RESID 101 (S): CB 61.739 61.739 63.642 -1.903 RESID 101 (S): H 8.079 8.079 8.775 -0.696 RESID 102 (T): N 110.147 110.147 110.698 -0.551 RESID 102 (T): HA 5.450 5.450 4.685 0.765 RESID 102 (T): CA 56.522 56.522 60.643 -4.121 RESID 102 (T): CB 71.007 71.007 70.884 0.123 RESID 102 (T): H 7.276 7.276 7.299 -0.023 RESID 103 (A): N 124.013 124.013 129.838 -5.825 RESID 103 (A): HA 3.954 3.954 3.983 -0.029 RESID 103 (A): CA 52.278 52.278 55.441 -3.163 RESID 103 (A): CB 15.684 15.684 18.858 -3.174 RESID 103 (A): H 8.433 8.433 8.689 -0.256 RESID 104 (A): N 119.649 119.649 120.395 -0.746 RESID 104 (A): HA 4.286 4.286 4.113 0.173 RESID 104 (A): CA 52.302 52.302 54.633 -2.331 RESID 104 (A): CB 16.520 16.520 18.290 -1.770 RESID 104 (A): H 8.474 8.474 8.227 0.247 RESID 105 (A): N 120.587 120.587 120.965 -0.378 RESID 105 (A): HA 4.264 4.264 3.947 0.317 RESID 105 (A): CA 52.198 52.198 54.843 -2.644 RESID 105 (A): CB 15.745 15.745 18.545 -2.800 RESID 105 (A): H 8.050 8.050 7.725 0.325 RESID 106 (A): N 121.752 121.752 121.207 0.545 RESID 106 (A): HA 3.267 3.267 3.978 -0.711 RESID 106 (A): CA 51.511 51.511 55.234 -3.723 RESID 106 (A): CB 16.048 16.048 17.905 -1.857 RESID 106 (A): H 8.071 8.071 7.885 0.186 RESID 107 (E): N 119.133 119.133 118.994 0.139 RESID 107 (E): HA 3.859 3.859 3.923 -0.064 RESID 107 (E): CA 57.335 57.335 59.915 -2.580 RESID 107 (E): CB 27.109 27.109 29.596 -2.487 RESID 107 (E): H 8.711 8.711 7.884 0.827 RESID 108 (N): N 118.306 118.306 117.311 0.995 RESID 108 (N): HA 4.601 4.601 4.541 0.060 RESID 108 (N): CA 53.971 53.971 55.847 -1.876 RESID 108 (N): CB 35.452 35.452 38.176 -2.724 RESID 108 (N): H 8.045 8.045 8.058 -0.013 RESID 109 (M): N 120.038 120.038 120.776 -0.738 RESID 109 (M): HA 4.305 4.305 4.159 0.146 RESID 109 (M): CA 55.602 55.602 59.743 -4.141 RESID 109 (M): CB 29.771 29.771 32.584 -2.813 RESID 109 (M): H 8.401 8.401 7.986 0.415 RESID 110 (Y): N 121.616 121.616 119.296 2.320 RESID 110 (Y): HA 3.663 3.663 4.060 -0.397 RESID 110 (Y): CA 58.925 58.925 61.968 -3.043 RESID 110 (Y): CB 35.926 35.926 38.276 -2.350 RESID 110 (Y): H 8.651 8.651 8.482 0.169 RESID 111 (S): N 110.621 110.621 114.396 -3.775 RESID 111 (S): HA 4.540 4.540 4.336 0.204 RESID 111 (S): CA 58.395 58.395 61.430 -3.035 RESID 111 (S): CB 60.600 60.600 63.267 -2.667 RESID 111 (S): H 7.394 7.394 7.999 -0.605 RESID 112 (Q): N 125.643 125.643 121.939 3.704 RESID 112 (Q): HA 4.059 4.059 3.999 0.060 RESID 112 (Q): CA 56.083 56.083 58.434 -2.351 RESID 112 (Q): CB 25.645 25.645 28.787 -3.142 RESID 112 (Q): H 8.774 8.774 8.156 0.618 RESID 113 (M): N 114.866 114.866 116.369 -1.503 RESID 113 (M): HA 4.275 4.275 4.185 0.090 RESID 113 (M): CA 53.246 53.246 56.762 -3.516 RESID 113 (M): CB 31.365 31.365 33.392 -2.027 RESID 113 (M): H 8.070 8.070 7.891 0.179 RESID 114 (G): N 107.252 107.252 105.693 1.559 RESID 114 (G): CA 42.960 42.960 45.212 -2.252 RESID 114 (G): H 8.012 8.012 7.989 0.023 RESID 115 (L): N 114.939 114.939 118.372 -3.433 RESID 115 (L): HA 3.875 3.875 4.423 -0.548 RESID 115 (L): CA 53.209 53.209 54.963 -1.754 RESID 115 (L): CB 35.458 35.458 42.498 -7.040 RESID 115 (L): H 7.447 7.447 7.644 -0.197 RESID 116 (D): N 116.423 116.423 118.642 -2.219 RESID 116 (D): HA 4.670 4.670 4.771 -0.101 RESID 116 (D): CA 52.303 52.303 52.429 -0.126 RESID 116 (D): CB 37.319 37.319 43.465 -6.146 RESID 116 (D): H 8.518 8.518 7.592 0.926 RESID 117 (T): N 113.582 113.582 118.029 -4.447 RESID 117 (T): HA 4.194 4.194 4.420 -0.226 RESID 117 (T): CA 58.925 58.925 62.271 -3.346 RESID 117 (T): CB 67.320 67.320 69.607 -2.287 RESID 117 (T): H 7.240 7.240 8.471 -1.231 RESID 118 (R): N 126.068 126.068 123.498 2.570 RESID 118 (R): HA 4.566 4.566 4.594 -0.028 RESID 118 (R): CA 52.343 52.343 54.531 -2.188 RESID 118 (R): CB 33.708 33.708 31.541 2.167 RESID 118 (R): H 8.711 8.711 8.490 0.221 RESID 119 (P): HA 2.078 2.078 4.516 -2.438 RESID 119 (P): CA 60.043 60.043 62.586 -2.543 RESID 120 (S): N 116.251 116.251 116.297 -0.046 RESID 120 (S): HA 4.385 4.385 4.641 -0.256 RESID 120 (S): CA 55.352 55.352 58.272 -2.920 RESID 120 (S): CB 61.037 61.037 64.373 -3.336 RESID 120 (S): H 8.385 8.385 8.148 0.237 RESID 121 (M): N 123.171 123.171 124.119 -0.948 RESID 121 (M): HA 4.289 4.289 4.535 -0.246 RESID 121 (M): CA 53.282 53.282 55.278 -1.996 RESID 121 (M): CB 30.755 30.755 33.822 -3.067 RESID 121 (M): H 8.297 8.297 8.303 -0.006 RESID 122 (K): HA 4.258 4.258 4.502 -0.244 RESID 122 (K): CA 53.669 53.669 55.582 -1.913 RESID 123 (E): N 122.135 122.135 120.790 1.345 RESID 123 (E): CA 47.903 47.903 56.603 -8.700 RESID 123 (E): CB 30.404 30.404 29.296 1.108 RESID 123 (E): H 8.505 8.505 8.601 -0.096 RESID 124 (A): N 125.340 125.340 125.187 0.153 RESID 124 (A): HA 4.331 4.331 4.471 -0.140 RESID 124 (A): CA 49.833 49.833 52.275 -2.442 RESID 124 (A): CB 16.665 16.665 19.044 -2.379 RESID 124 (A): H 8.422 8.422 8.276 0.146 RESID 125 (G): N 108.426 108.426 107.506 0.920 RESID 125 (G): CA 42.741 42.741 45.484 -2.743 RESID 125 (G): H 8.401 8.401 9.541 -1.140 RESID 126 (G): N 109.792 109.792 108.815 0.977 RESID 126 (G): CA 42.247 42.247 44.559 -2.312 RESID 126 (G): H 8.515 8.515 8.039 0.476 RESID 127 (K): N 120.366 120.366 122.289 -1.923 RESID 127 (K): HA 4.321 4.321 4.701 -0.380 RESID 127 (K): CA 53.544 53.544 56.782 -3.238 RESID 127 (K): CB 30.352 30.352 33.468 -3.116 RESID 127 (K): H 8.244 8.244 8.228 0.016 RESID 128 (E): N 122.270 122.270 121.695 0.575 RESID 128 (E): CA 56.044 56.044 56.621 -0.577 RESID 128 (E): H 8.559 8.559 8.668 -0.109 RESID 129 (E): N 122.282 122.282 120.408 1.874 RESID 129 (E): CA 56.536 56.536 56.002 0.534 RESID 129 (E): CB 30.189 30.189 30.243 -0.054 RESID 129 (E): H 8.027 8.027 8.283 -0.256 RESID 130 (G): N 110.258 110.258 109.729 0.529 RESID 130 (G): CA 41.661 41.661 43.812 -2.151 RESID 130 (G): H 10.190 10.190 7.898 2.292 RESID 132 (P): HA 4.379 4.379 4.517 -0.138 RESID 132 (P): CA 60.469 60.469 62.902 -2.433 RESID 132 (P): CB 29.231 29.231 31.771 -2.540 RESID 133 (Q): N 119.932 119.932 122.533 -2.601 RESID 133 (Q): HA 4.319 4.319 4.253 0.066 RESID 133 (Q): CA 53.249 53.249 55.895 -2.646 RESID 133 (Q): CB 29.655 29.655 28.865 0.790 RESID 133 (Q): H 8.478 8.478 8.235 0.243 RESID 134 (A): N 124.828 124.828 125.568 -0.740 RESID 134 (A): HA 4.249 4.249 3.914 0.335 RESID 134 (A): CA 49.692 49.692 52.427 -2.735 RESID 134 (A): CB 16.024 16.024 17.216 -1.192 RESID 134 (A): H 8.263 8.263 8.659 -0.396 N HA C CA CB H RESID 4 (G): 3.047 ----- ----- -2.046 ----- 0.329 RESID 5 (A): 2.212 0.303 ----- -2.907 -1.552 -0.310 RESID 6 (S): 1.574 -0.169 ----- -2.907 -2.917 -0.059 RESID 7 (R): -2.880 ----- ----- -0.122 0.469 -0.430 RESID 8 (D): 1.483 -0.263 ----- -1.573 -13.717 -0.797 RESID 9 (W): 0.822 -0.324 ----- -4.387 -1.781 0.845 RESID 10 (K): -0.133 0.409 ----- -0.574 -4.332 -0.152 RESID 11 (M): 0.085 0.407 ----- -4.719 ----- -0.195 RESID 12 (A): 0.031 0.161 ----- 4.800 -0.644 -0.080 RESID 13 (I): 0.091 ----- ----- 1.345 -7.247 0.213 RESID 15 (R): ----- ----- ----- 1.985 ----- ----- RESID 16 (C): -3.182 -0.185 ----- -3.458 1.645 -0.437 RESID 17 (S): -0.638 0.870 ----- -3.793 -2.149 0.116 RESID 18 (N): -1.296 0.130 ----- -1.819 -1.267 0.000 RESID 19 (V): 1.881 -0.891 ----- -0.554 -5.224 0.239 RESID 20 (A): 0.740 0.199 -7.868 -1.376 -4.058 0.578 RESID 21 (V): 2.691 -0.703 ----- 0.440 -2.434 -0.080 RESID 22 (G): 1.766 ----- ----- -2.307 ----- 0.630 RESID 23 (V): -0.586 0.052 ----- -3.899 -2.015 -0.329 RESID 24 (G): 2.139 ----- ----- -2.598 ----- 0.687 RESID 25 (G): -0.949 ----- ----- -3.429 ----- 0.632 RESID 26 (K): ----- -0.146 ----- -2.673 ----- ----- RESID 27 (S): ----- 0.540 ----- -2.091 0.898 -0.192 RESID 28 (K): 1.478 -0.291 ----- 1.038 -1.114 0.537 RESID 29 (K): 0.120 -0.109 ----- -1.453 -2.264 0.327 RESID 30 (F): 1.384 -0.901 ----- 1.026 -3.924 -0.293 RESID 31 (G): -0.307 ----- ----- -3.894 ----- 0.039 RESID 32 (E): -0.316 0.416 ----- -0.859 -2.244 0.424 RESID 33 (G): 1.769 ----- ----- -3.497 ----- 0.136 RESID 34 (N): -2.402 -0.593 ----- -1.849 -2.314 -0.008 RESID 35 (F): -3.333 -0.067 ----- -2.391 -2.725 -1.119 RESID 36 (R): -1.031 -0.490 ----- -1.234 4.451 0.128 RESID 37 (W): -3.931 -0.136 ----- -2.351 -2.046 -0.060 RESID 38 (A): -2.836 0.680 ----- -1.723 -2.278 0.397 RESID 39 (I): -4.767 0.806 ----- -10.607 -6.224 -0.427 RESID 40 (R): 0.935 0.184 ----- -3.008 -0.331 0.336 RESID 41 (M): ----- 0.383 ----- -4.919 -2.062 ----- RESID 42 (A): 0.723 0.693 ----- -3.076 -1.300 0.179 RESID 43 (N): 2.350 0.247 ----- -5.488 -2.381 0.719 RESID 44 (V): -0.738 -0.029 ----- -1.635 -2.825 0.724 RESID 45 (S): -2.227 0.195 ----- -2.829 -1.962 -0.259 RESID 46 (T): -3.527 0.319 ----- -5.713 -2.310 -0.741 RESID 47 (G): -0.041 ----- ----- -0.997 ----- 0.112 RESID 48 (R): -0.050 0.042 ----- -3.929 -2.518 0.103 RESID 49 (E): 1.470 0.217 ----- -3.041 -0.505 0.141 RESID 50 (P): ----- ----- ----- 1.419 ----- ----- RESID 51 (G): -5.186 ----- ----- -3.822 ----- 0.043 RESID 52 (D): 0.656 -0.413 ----- -1.479 -6.503 -0.723 RESID 53 (I): 6.479 -0.044 ----- -3.568 -1.263 0.053 RESID 54 (P): ----- -0.144 ----- -2.605 -3.797 ----- RESID 55 (E): -2.565 0.121 ----- -1.771 0.342 0.037 RESID 56 (T): -7.428 0.449 ----- -5.748 0.624 -0.300 RESID 57 (L): -3.960 0.486 ----- -2.977 -3.306 0.230 RESID 58 (D): 0.371 ----- ----- 1.040 -3.360 0.083 RESID 59 (Q): -1.239 -0.026 ----- -2.495 -2.519 0.128 RESID 60 (L): 1.022 0.102 ----- -2.428 6.437 -0.415 RESID 61 (R): -1.048 0.020 ----- -3.389 -1.083 1.171 RESID 62 (L): -2.164 -0.097 ----- -1.571 -3.489 0.131 RESID 63 (V): -0.303 0.107 ----- -2.638 -2.590 -0.602 RESID 64 (I): -0.661 -0.079 ----- -0.724 -3.014 0.586 RESID 65 (C): -0.796 0.329 ----- -2.045 -2.550 1.215 RESID 66 (D): -0.155 -0.051 ----- -0.143 -2.265 0.050 RESID 67 (L): -0.820 0.031 ----- -0.587 -9.232 1.129 RESID 69 (E): ----- 0.458 ----- -4.007 0.194 ----- RESID 70 (R): 4.030 0.302 ----- -6.127 0.263 0.491 RESID 71 (R): 1.160 -1.522 ----- -4.861 0.344 0.481 RESID 73 (K): ----- -0.012 ----- -3.160 -1.879 ----- RESID 74 (F): -2.119 0.344 ----- -3.433 -2.998 0.750 RESID 75 (G): 2.778 ----- ----- -2.482 ----- 0.293 RESID 76 (S): -1.534 0.003 ----- -4.409 -1.709 0.110 RESID 77 (S): -3.385 -0.209 ----- -3.417 -2.164 0.209 RESID 78 (K): -3.182 0.704 ----- -5.816 -3.178 0.080 RESID 79 (E): -1.818 -0.096 ----- -1.560 -2.770 1.032 RESID 80 (I): 0.533 -0.006 ----- -1.981 -0.307 -0.395 RESID 81 (D): -0.575 -0.079 ----- -2.535 -3.689 -0.140 RESID 82 (M): -0.496 0.324 ----- -4.080 -3.132 0.354 RESID 83 (A): 3.403 -0.182 ----- -1.125 -3.632 2.214 RESID 84 (I): -3.243 -0.087 ----- -0.166 -2.902 0.776 RESID 85 (V): -1.736 0.622 ----- -11.394 -2.500 -0.307 RESID 86 (T): 2.407 0.853 ----- -6.355 -2.417 0.610 RESID 87 (L): 0.317 0.704 ----- -0.856 -9.624 -0.327 RESID 88 (K): 0.036 0.435 ----- -2.722 -2.095 0.520 RESID 89 (V): -1.110 0.135 ----- -8.294 ----- 0.147 RESID 90 (F): -1.324 -0.047 ----- -4.705 -2.519 -0.318 RESID 91 (A): -2.235 0.902 ----- -0.363 -2.228 0.757 RESID 92 (V): -4.609 -0.117 ----- -2.847 -0.419 -0.265 RESID 93 (A): -1.135 0.429 ----- -3.831 -1.571 0.258 RESID 94 (G): -1.785 ----- ----- -1.769 ----- -0.622 RESID 95 (L): -0.662 -0.008 ----- -3.107 -3.706 0.158 RESID 96 (L): -1.329 -0.100 ----- -2.350 -2.617 -0.073 RESID 97 (N): -0.842 -0.215 ----- -3.131 -2.468 -0.693 RESID 98 (M): -2.124 0.316 ----- -5.037 -3.536 0.492 RESID 99 (T): 6.605 -0.270 ----- -0.625 -2.926 0.230 RESID 100 (V): ----- -0.221 ----- -4.890 ----- 0.607 RESID 101 (S): 1.684 -0.276 ----- -1.766 -1.903 -0.696 RESID 102 (T): -0.551 0.765 ----- -4.121 0.123 -0.023 RESID 103 (A): -5.825 -0.029 ----- -3.163 -3.174 -0.256 RESID 104 (A): -0.746 0.173 ----- -2.331 -1.770 0.247 RESID 105 (A): -0.378 0.317 ----- -2.644 -2.800 0.325 RESID 106 (A): 0.545 -0.711 ----- -3.723 -1.857 0.186 RESID 107 (E): 0.139 -0.064 ----- -2.580 -2.487 0.827 RESID 108 (N): 0.995 0.060 ----- -1.876 -2.724 -0.013 RESID 109 (M): -0.738 0.146 ----- -4.141 -2.813 0.415 RESID 110 (Y): 2.320 -0.397 ----- -3.043 -2.350 0.169 RESID 111 (S): -3.775 0.204 ----- -3.035 -2.667 -0.605 RESID 112 (Q): 3.704 0.060 ----- -2.351 -3.142 0.618 RESID 113 (M): -1.503 0.090 ----- -3.516 -2.027 0.179 RESID 114 (G): 1.559 ----- ----- -2.252 ----- 0.023 RESID 115 (L): -3.433 -0.548 ----- -1.754 -7.040 -0.197 RESID 116 (D): -2.219 -0.101 ----- -0.126 -6.146 0.926 RESID 117 (T): -4.447 -0.226 ----- -3.346 -2.287 -1.231 RESID 118 (R): 2.570 -0.028 ----- -2.188 2.167 0.221 RESID 119 (P): ----- -2.438 ----- -2.543 ----- ----- RESID 120 (S): -0.046 -0.256 ----- -2.920 -3.336 0.237 RESID 121 (M): -0.948 -0.246 ----- -1.996 -3.067 -0.006 RESID 122 (K): ----- -0.244 ----- -1.913 ----- ----- RESID 123 (E): 1.345 ----- ----- -8.700 1.108 -0.096 RESID 124 (A): 0.153 -0.140 ----- -2.442 -2.379 0.146 RESID 125 (G): 0.920 ----- ----- -2.743 ----- -1.140 RESID 126 (G): 0.977 ----- ----- -2.312 ----- 0.476 RESID 127 (K): -1.923 -0.380 ----- -3.238 -3.116 0.016 RESID 128 (E): 0.575 ----- ----- -0.577 ----- -0.109 RESID 129 (E): 1.874 ----- ----- 0.534 -0.054 -0.256 RESID 130 (G): 0.529 ----- ----- -2.151 ----- 2.292 RESID 132 (P): ----- -0.138 ----- -2.433 -2.540 ----- RESID 133 (Q): -2.601 0.066 ----- -2.646 0.790 0.243 RESID 134 (A): -0.740 0.335 ----- -2.735 -1.192 -0.396 DATA CS_STAT_INFO N RMS: 2.350 ppm Count: 116 Average Difference: 0.443 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 106 Average Difference: -0.018 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 7.868 ppm Count: 1 Average Difference: 7.868 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.394 ppm Count: 128 Average Difference: 2.624 +/- 2.161 ppm DATA CS_STAT_INFO CB RMS: 3.395 ppm Count: 105 Average Difference: 2.332 +/- 2.479 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 118 Average Difference: -0.133 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 119.100 0.266 RESID 3 (N): HA 4.583 4.583 4.727 -0.144 RESID 3 (N): CA 51.391 51.391 52.950 -1.558 RESID 3 (N): CB 35.712 35.712 38.005 -2.293 RESID 3 (N): H 8.596 8.596 8.592 0.004 RESID 4 (G): N 112.829 112.829 111.049 1.780 RESID 4 (G): CA 42.702 42.702 45.175 -2.473 RESID 4 (G): H 8.073 8.073 8.160 -0.087 RESID 5 (A): N 123.630 123.630 121.609 2.021 RESID 5 (A): HA 4.403 4.403 4.677 -0.274 RESID 5 (A): CA 49.640 49.640 52.873 -3.233 RESID 5 (A): CB 16.414 16.414 19.632 -3.218 RESID 5 (A): H 8.008 8.008 8.059 -0.051 RESID 6 (S): N 114.866 114.866 117.990 -3.124 RESID 6 (S): HA 4.270 4.270 4.781 -0.511 RESID 6 (S): CA 56.023 56.023 57.669 -1.646 RESID 6 (S): CB 60.936 60.936 63.838 -2.902 RESID 6 (S): H 8.293 8.293 8.462 -0.169 RESID 7 (R): N 119.250 119.250 123.141 -3.891 RESID 7 (R): CA 59.506 59.506 59.525 -0.019 RESID 7 (R): CB 30.422 30.422 30.227 0.195 RESID 7 (R): H 8.305 8.305 8.453 -0.148 RESID 8 (D): N 119.662 119.662 119.390 0.272 RESID 8 (D): HA 4.153 4.153 4.409 -0.256 RESID 8 (D): CA 56.554 56.554 58.286 -1.732 RESID 8 (D): CB 26.501 26.501 40.583 -14.082 RESID 8 (D): H 7.915 7.915 8.599 -0.684 RESID 9 (W): N 121.861 121.861 120.381 1.480 RESID 9 (W): HA 4.116 4.116 4.353 -0.237 RESID 9 (W): CA 55.962 55.962 60.205 -4.243 RESID 9 (W): CB 28.022 28.022 29.611 -1.589 RESID 9 (W): H 8.222 8.222 8.092 0.130 RESID 10 (K): N 118.681 118.681 118.942 -0.261 RESID 10 (K): HA 4.282 4.282 3.887 0.395 RESID 10 (K): CA 58.899 58.899 59.767 -0.868 RESID 10 (K): CB 28.039 28.039 32.402 -4.363 RESID 10 (K): H 8.003 8.003 8.054 -0.051 RESID 11 (M): N 119.366 119.366 118.688 0.678 RESID 11 (M): HA 4.559 4.559 4.103 0.456 RESID 11 (M): CA 53.485 53.485 59.143 -5.658 RESID 11 (M): H 8.041 8.041 8.000 0.041 RESID 12 (A): N 122.650 122.650 123.149 -0.499 RESID 12 (A): HA 4.209 4.209 4.049 0.160 RESID 12 (A): CA 59.799 59.799 55.014 4.785 RESID 12 (A): CB 17.772 17.772 18.481 -0.709 RESID 12 (A): H 7.904 7.904 8.240 -0.336 RESID 13 (I): N 117.322 117.322 117.665 -0.343 RESID 13 (I): CA 64.578 64.578 62.803 1.775 RESID 13 (I): CB 28.903 28.903 36.551 -7.648 RESID 13 (I): H 8.380 8.380 8.145 0.235 RESID 15 (R): CA 59.916 59.916 58.704 1.212 RESID 16 (C): N 116.263 116.263 120.888 -4.625 RESID 16 (C): HA 4.045 4.045 4.151 -0.106 RESID 16 (C): CA 59.784 59.784 62.572 -2.788 RESID 16 (C): CB 28.810 28.810 25.688 3.122 RESID 16 (C): H 7.799 7.799 7.989 -0.190 RESID 17 (S): N 114.606 114.606 116.433 -1.827 RESID 17 (S): HA 4.952 4.952 4.358 0.594 RESID 17 (S): CA 58.171 58.171 61.727 -3.556 RESID 17 (S): CB 60.740 60.740 62.787 -2.047 RESID 17 (S): H 7.830 7.830 8.125 -0.295 RESID 18 (N): N 116.143 116.143 117.759 -1.616 RESID 18 (N): HA 5.008 5.008 4.617 0.391 RESID 18 (N): CA 50.475 50.475 54.582 -4.107 RESID 18 (N): CB 37.289 37.289 39.376 -2.087 RESID 18 (N): H 7.557 7.557 7.806 -0.249 RESID 19 (V): N 121.616 121.616 121.806 -0.190 RESID 19 (V): HA 3.499 3.499 3.943 -0.444 RESID 19 (V): CA 59.730 59.730 63.773 -4.043 RESID 19 (V): CB 29.042 29.042 32.309 -3.267 RESID 19 (V): H 7.919 7.919 7.790 0.129 RESID 20 (A): N 129.139 129.139 128.122 1.017 RESID 20 (A): HA 4.795 4.795 4.552 0.243 RESID 20 (A): C 169.500 169.500 177.867 -8.367 RESID 20 (A): CA 49.415 49.415 50.128 -0.713 RESID 20 (A): CB 17.716 17.716 21.704 -3.988 RESID 20 (A): H 8.150 8.150 8.171 -0.021 RESID 21 (V): N 120.390 120.390 119.776 0.614 RESID 21 (V): HA 3.767 3.767 3.652 0.115 RESID 21 (V): CA 63.578 63.578 65.458 -1.880 RESID 21 (V): CB 29.746 29.746 31.659 -1.913 RESID 21 (V): H 8.319 8.319 7.885 0.434 RESID 22 (G): N 108.884 108.884 103.173 5.711 RESID 22 (G): CA 41.968 41.968 44.395 -2.427 RESID 22 (G): H 8.221 8.221 7.249 0.972 RESID 23 (V): N 117.439 117.439 116.302 1.137 RESID 23 (V): HA 4.238 4.238 3.907 0.331 RESID 23 (V): CA 59.088 59.088 64.240 -5.152 RESID 23 (V): CB 30.434 30.434 31.797 -1.363 RESID 23 (V): H 8.003 8.003 8.242 -0.239 RESID 24 (G): N 112.616 112.616 107.849 4.767 RESID 24 (G): CA 42.779 42.779 44.425 -1.646 RESID 24 (G): H 8.716 8.716 7.969 0.747 RESID 25 (G): N 108.753 108.753 107.126 1.627 RESID 25 (G): CA 42.000 42.000 44.502 -2.502 RESID 25 (G): H 8.286 8.286 7.835 0.451 RESID 26 (K): HA 4.376 4.376 4.304 0.072 RESID 26 (K): CA 53.512 53.512 57.942 -4.430 RESID 27 (S): HA 4.922 4.922 4.505 0.417 RESID 27 (S): CA 56.876 56.876 58.343 -1.468 RESID 27 (S): CB 64.578 64.578 63.616 0.962 RESID 27 (S): H 7.831 7.831 8.026 -0.195 RESID 28 (K): N 122.919 122.919 122.209 0.710 RESID 28 (K): HA 4.184 4.184 4.382 -0.198 RESID 28 (K): CA 56.539 56.539 56.118 0.421 RESID 28 (K): CB 33.366 33.366 32.548 0.818 RESID 28 (K): H 8.589 8.589 8.385 0.204 RESID 29 (K): N 120.917 120.917 119.133 1.784 RESID 29 (K): HA 4.383 4.383 4.420 -0.037 RESID 29 (K): CA 53.535 53.535 55.621 -2.086 RESID 29 (K): CB 32.076 32.076 33.727 -1.651 RESID 29 (K): H 8.471 8.471 7.612 0.859 RESID 30 (F): N 119.366 119.366 120.356 -0.990 RESID 30 (F): HA 3.858 3.858 4.492 -0.634 RESID 30 (F): CA 58.172 58.172 57.551 0.621 RESID 30 (F): CB 38.242 38.242 40.384 -2.142 RESID 30 (F): H 8.000 8.000 8.106 -0.106 RESID 31 (G): N 106.991 106.991 104.717 2.274 RESID 31 (G): CA 40.936 40.936 44.247 -3.311 RESID 31 (G): H 8.404 8.404 7.246 1.158 RESID 32 (E): N 120.491 120.491 121.539 -1.048 RESID 32 (E): HA 4.112 4.112 4.081 0.031 RESID 32 (E): CA 58.171 58.171 59.465 -1.294 RESID 32 (E): CB 27.306 27.306 29.237 -1.931 RESID 32 (E): H 9.168 9.168 8.967 0.201 RESID 33 (G): N 109.241 109.241 108.780 0.461 RESID 33 (G): CA 43.591 43.591 46.946 -3.355 RESID 33 (G): H 8.613 8.613 8.544 0.069 RESID 34 (N): N 118.241 118.241 121.277 -3.036 RESID 34 (N): HA 4.038 4.038 4.392 -0.354 RESID 34 (N): CA 54.463 54.463 56.322 -1.859 RESID 34 (N): CB 36.394 36.394 37.981 -1.587 RESID 34 (N): H 7.897 7.897 7.309 0.588 RESID 35 (F): N 117.116 117.116 118.929 -1.813 RESID 35 (F): HA 4.088 4.088 4.101 -0.013 RESID 35 (F): CA 59.312 59.312 60.550 -1.238 RESID 35 (F): CB 35.828 35.828 37.604 -1.776 RESID 35 (F): H 7.180 7.180 7.628 -0.448 RESID 36 (R): N 117.825 117.825 119.609 -1.784 RESID 36 (R): HA 3.572 3.572 4.038 -0.466 RESID 36 (R): CA 58.242 58.242 59.868 -1.626 RESID 36 (R): CB 33.997 33.997 30.003 3.994 RESID 36 (R): H 8.278 8.278 8.270 0.008 RESID 37 (W): N 118.845 118.845 121.291 -2.446 RESID 37 (W): HA 4.134 4.134 4.223 -0.089 RESID 37 (W): CA 58.900 58.900 61.169 -2.269 RESID 37 (W): CB 27.449 27.449 29.356 -1.907 RESID 37 (W): H 8.106 8.106 8.030 0.076 RESID 38 (A): N 119.609 119.609 122.930 -3.321 RESID 38 (A): HA 4.429 4.429 3.784 0.645 RESID 38 (A): CA 52.894 52.894 55.007 -2.113 RESID 38 (A): CB 16.399 16.399 18.635 -2.236 RESID 38 (A): H 8.332 8.332 8.026 0.306 RESID 39 (I): N 114.866 114.866 119.390 -4.524 RESID 39 (I): HA 4.364 4.364 3.537 0.828 RESID 39 (I): CA 55.584 55.584 66.037 -10.453 RESID 39 (I): CB 31.492 31.492 37.738 -6.246 RESID 39 (I): H 8.161 8.161 8.395 -0.234 RESID 40 (R): N 120.240 120.240 117.584 2.656 RESID 40 (R): HA 4.066 4.066 3.807 0.259 RESID 40 (R): CA 56.639 56.639 59.340 -2.701 RESID 40 (R): CB 29.809 29.809 29.770 0.039 RESID 40 (R): H 8.446 8.446 8.270 0.176 RESID 41 (M): HA 4.305 4.305 3.901 0.404 RESID 41 (M): CA 53.585 53.585 58.335 -4.750 RESID 41 (M): CB 29.902 29.902 31.655 -1.753 RESID 42 (A): N 122.782 122.782 121.133 1.649 RESID 42 (A): HA 4.548 4.548 3.835 0.713 RESID 42 (A): CA 52.276 52.276 55.200 -2.924 RESID 42 (A): CB 16.860 16.860 18.040 -1.179 RESID 42 (A): H 8.556 8.556 8.115 0.441 RESID 43 (N): N 119.366 119.366 116.619 2.747 RESID 43 (N): HA 4.694 4.694 4.427 0.267 RESID 43 (N): CA 50.337 50.337 56.320 -5.983 RESID 43 (N): CB 35.691 35.691 38.606 -2.915 RESID 43 (N): H 8.613 8.613 8.043 0.570 RESID 44 (V): N 118.466 118.466 120.190 -1.724 RESID 44 (V): HA 3.899 3.899 3.741 0.158 RESID 44 (V): CA 63.094 63.094 66.189 -3.095 RESID 44 (V): CB 28.921 28.921 31.456 -2.535 RESID 44 (V): H 8.464 8.464 7.677 0.787 RESID 45 (S): N 113.763 113.763 114.736 -0.973 RESID 45 (S): HA 4.328 4.328 4.128 0.200 RESID 45 (S): CA 58.553 58.553 61.592 -3.038 RESID 45 (S): CB 61.343 61.343 63.422 -2.079 RESID 45 (S): H 7.963 7.963 7.965 -0.002 RESID 46 (T): N 106.729 106.729 108.311 -1.582 RESID 46 (T): HA 4.602 4.602 4.533 0.069 RESID 46 (T): CA 58.026 58.026 60.623 -2.597 RESID 46 (T): CB 67.285 67.285 69.105 -1.820 RESID 46 (T): H 7.560 7.560 7.863 -0.303 RESID 47 (G): N 109.384 109.384 110.454 -1.070 RESID 47 (G): CA 43.809 43.809 45.863 -2.054 RESID 47 (G): H 7.539 7.539 7.887 -0.348 RESID 48 (R): N 120.563 120.563 120.391 0.172 RESID 48 (R): HA 4.353 4.353 3.911 0.442 RESID 48 (R): CA 52.339 52.339 57.153 -4.814 RESID 48 (R): CB 29.760 29.760 29.159 0.601 RESID 48 (R): H 8.220 8.220 7.775 0.445 RESID 49 (E): N 122.874 122.874 116.022 6.852 RESID 49 (E): HA 4.322 4.322 4.493 -0.171 RESID 49 (E): CA 54.134 54.134 54.559 -0.425 RESID 49 (E): CB 29.104 29.104 31.938 -2.834 RESID 49 (E): H 8.661 8.661 7.928 0.733 RESID 50 (P): CA 65.894 65.894 64.118 1.776 RESID 51 (G): N 102.859 102.859 108.695 -5.836 RESID 51 (G): CA 42.077 42.077 44.949 -2.872 RESID 51 (G): H 8.368 8.368 8.310 0.058 RESID 52 (D): N 120.491 120.491 121.641 -1.150 RESID 52 (D): HA 4.380 4.380 4.717 -0.337 RESID 52 (D): CA 51.681 51.681 54.107 -2.426 RESID 52 (D): CB 37.801 37.801 42.583 -4.782 RESID 52 (D): H 7.204 7.204 7.906 -0.702 RESID 53 (I): N 127.662 127.662 116.075 11.587 RESID 53 (I): HA 4.530 4.530 5.255 -0.725 RESID 53 (I): CA 54.127 54.127 58.073 -3.946 RESID 53 (I): CB 35.495 35.495 38.815 -3.320 RESID 53 (I): H 8.255 8.255 7.570 0.685 RESID 54 (P): HA 4.486 4.486 4.604 -0.118 RESID 54 (P): CA 60.119 60.119 62.838 -2.719 RESID 54 (P): CB 28.795 28.795 33.004 -4.209 RESID 55 (E): N 117.116 117.116 116.288 0.828 RESID 55 (E): HA 4.506 4.506 4.337 0.169 RESID 55 (E): CA 54.283 54.283 56.716 -2.433 RESID 55 (E): CB 29.682 29.682 30.758 -1.076 RESID 55 (E): H 8.580 8.580 8.754 -0.174 RESID 56 (T): N 105.122 105.122 113.844 -8.722 RESID 56 (T): HA 4.832 4.832 4.559 0.273 RESID 56 (T): CA 55.381 55.381 61.133 -5.752 RESID 56 (T): CB 70.771 70.771 71.181 -0.410 RESID 56 (T): H 7.367 7.367 7.653 -0.286 RESID 57 (L): N 122.564 122.564 124.987 -2.423 RESID 57 (L): HA 4.432 4.432 3.961 0.471 RESID 57 (L): CA 55.409 55.409 58.097 -2.688 RESID 57 (L): CB 37.861 37.861 42.005 -4.144 RESID 57 (L): H 9.222 9.222 8.875 0.347 RESID 58 (D): N 119.366 119.366 117.124 2.242 RESID 58 (D): CA 58.280 58.280 57.521 0.759 RESID 58 (D): CB 37.357 37.357 39.926 -2.569 RESID 58 (D): H 8.570 8.570 8.555 0.015 RESID 59 (Q): N 118.241 118.241 119.468 -1.227 RESID 59 (Q): HA 4.032 4.032 4.125 -0.093 RESID 59 (Q): CA 55.917 55.917 58.506 -2.589 RESID 59 (Q): CB 26.074 26.074 28.838 -2.764 RESID 59 (Q): H 7.823 7.823 7.628 0.195 RESID 60 (L): N 121.691 121.691 120.669 1.022 RESID 60 (L): HA 4.079 4.079 3.998 0.081 RESID 60 (L): CA 55.271 55.271 57.936 -2.665 RESID 60 (L): CB 47.637 47.637 41.989 5.648 RESID 60 (L): H 8.187 8.187 8.281 -0.094 RESID 61 (R): N 117.960 117.960 119.226 -1.266 RESID 61 (R): HA 4.066 4.066 4.134 -0.068 RESID 61 (R): CA 56.182 56.182 59.441 -3.259 RESID 61 (R): CB 28.916 28.916 30.240 -1.324 RESID 61 (R): H 9.133 9.133 7.953 1.180 RESID 62 (L): N 118.408 118.408 119.702 -1.294 RESID 62 (L): HA 4.026 4.026 4.189 -0.163 RESID 62 (L): CA 56.080 56.080 57.084 -1.004 RESID 62 (L): CB 38.364 38.364 41.843 -3.479 RESID 62 (L): H 7.817 7.817 7.750 0.067 RESID 63 (V): N 119.177 119.177 120.403 -1.226 RESID 63 (V): HA 3.537 3.537 3.554 -0.017 RESID 63 (V): CA 64.501 64.501 67.345 -2.844 RESID 63 (V): CB 28.884 28.884 31.682 -2.798 RESID 63 (V): H 7.368 7.368 7.649 -0.281 RESID 64 (I): N 119.068 119.068 120.109 -1.041 RESID 64 (I): HA 3.540 3.540 3.596 -0.056 RESID 64 (I): CA 64.481 64.481 64.798 -0.317 RESID 64 (I): CB 34.712 34.712 37.947 -3.235 RESID 64 (I): H 8.320 8.320 7.727 0.593 RESID 65 (C): N 119.131 119.131 119.363 -0.232 RESID 65 (C): HA 4.330 4.330 3.976 0.354 RESID 65 (C): CA 60.908 60.908 62.945 -2.037 RESID 65 (C): CB 23.892 23.892 27.334 -3.442 RESID 65 (C): H 9.076 9.076 7.973 1.103 RESID 66 (D): N 120.537 120.537 121.188 -0.651 RESID 66 (D): HA 4.312 4.312 4.361 -0.049 RESID 66 (D): CA 57.764 57.764 57.752 0.012 RESID 66 (D): CB 38.185 38.185 41.096 -2.911 RESID 66 (D): H 8.512 8.512 7.742 0.770 RESID 67 (L): N 119.364 119.364 121.371 -2.007 RESID 67 (L): HA 3.970 3.970 3.930 0.040 RESID 67 (L): CA 56.986 56.986 57.996 -1.010 RESID 67 (L): CB 32.746 32.746 41.962 -9.216 RESID 67 (L): H 8.971 8.971 8.117 0.854 RESID 69 (E): HA 4.429 4.429 4.052 0.377 RESID 69 (E): CA 55.765 55.765 59.744 -3.979 RESID 69 (E): CB 29.801 29.801 29.454 0.347 RESID 70 (R): N 122.186 122.186 119.555 2.631 RESID 70 (R): HA 4.486 4.486 4.059 0.427 RESID 70 (R): CA 52.533 52.533 59.450 -6.917 RESID 70 (R): CB 30.341 30.341 30.228 0.113 RESID 70 (R): H 8.345 8.345 7.803 0.542 RESID 71 (R): N 121.616 121.616 118.203 3.413 RESID 71 (R): HA 2.624 2.624 4.010 -1.386 RESID 71 (R): CA 54.179 54.179 58.952 -4.773 RESID 71 (R): CB 30.007 30.007 29.577 0.430 RESID 71 (R): H 8.480 8.480 8.643 -0.163 RESID 73 (K): HA 4.072 4.072 4.049 0.023 RESID 73 (K): CA 55.976 55.976 59.015 -3.039 RESID 73 (K): CB 30.752 30.752 32.309 -1.557 RESID 74 (F): N 115.001 115.001 117.146 -2.145 RESID 74 (F): HA 4.822 4.822 4.331 0.491 RESID 74 (F): CA 55.121 55.121 59.341 -4.220 RESID 74 (F): CB 37.587 37.587 40.641 -3.054 RESID 74 (F): H 8.530 8.530 7.742 0.788 RESID 75 (G): N 110.366 110.366 105.379 4.987 RESID 75 (G): CA 42.004 42.004 44.360 -2.356 RESID 75 (G): H 7.799 7.799 7.586 0.213 RESID 76 (S): N 113.283 113.283 115.143 -1.860 RESID 76 (S): HA 4.523 4.523 4.823 -0.300 RESID 76 (S): CA 54.361 54.361 57.815 -3.454 RESID 76 (S): CB 61.887 61.887 63.956 -2.069 RESID 76 (S): H 8.417 8.417 8.374 0.043 RESID 77 (S): N 114.950 114.950 118.323 -3.373 RESID 77 (S): HA 4.535 4.535 4.741 -0.206 RESID 77 (S): CA 53.833 53.833 57.439 -3.606 RESID 77 (S): CB 63.488 63.488 65.031 -1.543 RESID 77 (S): H 8.428 8.428 8.002 0.426 RESID 78 (K): N 122.032 122.032 123.140 -1.108 RESID 78 (K): HA 4.675 4.675 4.030 0.645 RESID 78 (K): CA 54.127 54.127 59.554 -5.427 RESID 78 (K): CB 29.235 29.235 32.229 -2.994 RESID 78 (K): H 9.044 9.044 8.934 0.110 RESID 79 (E): N 118.232 118.232 119.604 -1.372 RESID 79 (E): HA 4.292 4.292 4.192 0.100 RESID 79 (E): CA 58.104 58.104 59.900 -1.796 RESID 79 (E): CB 26.846 26.846 29.627 -2.781 RESID 79 (E): H 8.795 8.795 7.784 1.011 RESID 80 (I): N 120.491 120.491 121.000 -0.509 RESID 80 (I): HA 3.729 3.729 3.674 0.055 RESID 80 (I): CA 62.466 62.466 65.707 -3.241 RESID 80 (I): CB 36.109 36.109 37.955 -1.846 RESID 80 (I): H 7.892 7.892 7.718 0.174 RESID 81 (D): N 120.491 120.491 118.877 1.614 RESID 81 (D): HA 4.306 4.306 4.307 -0.001 RESID 81 (D): CA 55.374 55.374 57.939 -2.565 RESID 81 (D): CB 37.376 37.376 40.784 -3.408 RESID 81 (D): H 8.424 8.424 8.333 0.091 RESID 82 (M): N 118.588 118.588 119.226 -0.638 RESID 82 (M): HA 4.610 4.610 4.192 0.418 RESID 82 (M): CA 54.472 54.472 59.068 -4.596 RESID 82 (M): CB 29.557 29.557 32.570 -3.013 RESID 82 (M): H 8.215 8.215 7.849 0.366 RESID 83 (A): N 127.525 127.525 123.463 4.062 RESID 83 (A): HA 4.099 4.099 4.157 -0.058 RESID 83 (A): CA 53.908 53.908 55.120 -1.212 RESID 83 (A): CB 14.810 14.810 18.237 -3.427 RESID 83 (A): H 10.165 10.165 8.163 2.002 RESID 84 (I): N 115.968 115.968 117.965 -1.997 RESID 84 (I): HA 3.534 3.534 3.760 -0.226 RESID 84 (I): CA 64.377 64.377 63.379 0.998 RESID 84 (I): CB 35.417 35.417 36.611 -1.194 RESID 84 (I): H 8.437 8.437 7.859 0.578 RESID 85 (V): N 117.106 117.106 119.839 -2.733 RESID 85 (V): HA 4.045 4.045 3.612 0.433 RESID 85 (V): CA 55.925 55.925 67.332 -11.407 RESID 85 (V): CB 29.185 29.185 31.191 -2.006 RESID 85 (V): H 7.835 7.835 7.993 -0.158 RESID 86 (T): N 116.673 116.673 115.381 1.292 RESID 86 (T): HA 4.181 4.181 3.984 0.197 RESID 86 (T): CA 59.627 59.627 66.083 -6.456 RESID 86 (T): CB 65.856 65.856 68.247 -2.391 RESID 86 (T): H 8.254 8.254 8.477 -0.223 RESID 87 (L): N 121.447 121.447 121.779 -0.332 RESID 87 (L): HA 4.582 4.582 4.022 0.560 RESID 87 (L): CA 56.856 56.856 57.898 -1.042 RESID 87 (L): CB 31.825 31.825 41.412 -9.587 RESID 87 (L): H 7.913 7.913 7.890 0.023 RESID 88 (K): N 119.505 119.505 119.927 -0.422 RESID 88 (K): HA 4.141 4.141 3.783 0.358 RESID 88 (K): CA 56.070 56.070 59.579 -3.509 RESID 88 (K): CB 29.887 29.887 32.169 -2.282 RESID 88 (K): H 7.970 7.970 7.626 0.344 RESID 89 (V): N 119.366 119.366 117.926 1.440 RESID 89 (V): HA 3.820 3.820 3.656 0.164 RESID 89 (V): CA 56.956 56.956 66.481 -9.525 RESID 89 (V): H 8.082 8.082 7.968 0.114 RESID 90 (F): N 119.366 119.366 121.232 -1.866 RESID 90 (F): HA 4.424 4.424 4.141 0.283 RESID 90 (F): CA 55.151 55.151 58.718 -3.567 RESID 90 (F): CB 35.630 35.630 38.214 -2.583 RESID 90 (F): H 8.104 8.104 8.509 -0.405 RESID 91 (A): N 118.916 118.916 121.958 -3.042 RESID 91 (A): HA 4.516 4.516 3.703 0.813 RESID 91 (A): CA 54.412 54.412 55.055 -0.643 RESID 91 (A): CB 15.890 15.890 18.227 -2.337 RESID 91 (A): H 8.187 8.187 7.558 0.629 RESID 92 (V): N 113.741 113.741 119.062 -5.321 RESID 92 (V): HA 3.587 3.587 3.638 -0.051 RESID 92 (V): CA 63.579 63.579 67.199 -3.620 RESID 92 (V): CB 30.792 30.792 31.915 -1.123 RESID 92 (V): H 8.196 8.196 8.161 0.035 RESID 93 (A): N 119.366 119.366 120.848 -1.482 RESID 93 (A): HA 4.694 4.694 4.201 0.493 RESID 93 (A): CA 50.281 50.281 54.898 -4.617 RESID 93 (A): CB 16.715 16.715 18.077 -1.362 RESID 93 (A): H 8.564 8.564 8.197 0.367 RESID 94 (G): N 104.958 104.958 106.256 -1.298 RESID 94 (G): CA 43.924 43.924 45.661 -1.737 RESID 94 (G): H 6.940 6.940 7.537 -0.597 RESID 95 (L): N 120.679 120.679 121.708 -1.029 RESID 95 (L): HA 4.005 4.005 3.989 0.016 RESID 95 (L): CA 54.404 54.404 57.235 -2.831 RESID 95 (L): CB 38.225 38.225 41.788 -3.563 RESID 95 (L): H 7.724 7.724 7.558 0.166 RESID 96 (L): N 115.261 115.261 117.146 -1.885 RESID 96 (L): HA 4.275 4.275 4.282 -0.007 RESID 96 (L): CA 52.270 52.270 54.618 -2.348 RESID 96 (L): CB 38.686 38.686 42.182 -3.496 RESID 96 (L): H 7.723 7.723 7.716 0.007 RESID 97 (N): N 112.672 112.672 115.043 -2.371 RESID 97 (N): HA 4.241 4.241 4.466 -0.225 RESID 97 (N): CA 51.200 51.200 54.331 -3.131 RESID 97 (N): CB 34.445 34.445 37.396 -2.951 RESID 97 (N): H 6.694 6.694 7.504 -0.810 RESID 98 (M): N 115.968 115.968 115.808 0.160 RESID 98 (M): HA 4.614 4.614 4.366 0.248 RESID 98 (M): CA 51.685 51.685 56.156 -4.471 RESID 98 (M): CB 29.808 29.808 33.432 -3.624 RESID 98 (M): H 8.168 8.168 7.741 0.427 RESID 99 (T): N 118.683 118.683 110.106 8.577 RESID 99 (T): HA 4.184 4.184 4.505 -0.321 RESID 99 (T): CA 59.813 59.813 60.664 -0.851 RESID 99 (T): CB 65.438 65.438 68.569 -3.131 RESID 99 (T): H 8.562 8.562 8.218 0.344 RESID 100 (V): HA 4.119 4.119 4.105 0.014 RESID 100 (V): CA 56.702 56.702 62.472 -5.770 RESID 100 (V): H 8.392 8.392 7.724 0.668 RESID 101 (S): N 121.736 121.736 120.074 1.662 RESID 101 (S): HA 4.645 4.645 4.713 -0.068 RESID 101 (S): CA 56.852 56.852 58.471 -1.619 RESID 101 (S): CB 61.739 61.739 63.084 -1.345 RESID 101 (S): H 8.079 8.079 8.830 -0.751 RESID 102 (T): N 110.147 110.147 109.351 0.796 RESID 102 (T): HA 5.450 5.450 4.776 0.674 RESID 102 (T): CA 56.522 56.522 59.904 -3.382 RESID 102 (T): CB 71.007 71.007 71.322 -0.315 RESID 102 (T): H 7.276 7.276 7.267 0.009 RESID 103 (A): N 124.013 124.013 128.416 -4.403 RESID 103 (A): HA 3.954 3.954 4.058 -0.104 RESID 103 (A): CA 52.278 52.278 55.400 -3.122 RESID 103 (A): CB 15.684 15.684 18.735 -3.051 RESID 103 (A): H 8.433 8.433 8.540 -0.107 RESID 104 (A): N 119.649 119.649 120.289 -0.640 RESID 104 (A): HA 4.286 4.286 4.053 0.233 RESID 104 (A): CA 52.302 52.302 54.532 -2.230 RESID 104 (A): CB 16.520 16.520 18.249 -1.729 RESID 104 (A): H 8.474 8.474 8.280 0.194 RESID 105 (A): N 120.587 120.587 120.972 -0.385 RESID 105 (A): HA 4.264 4.264 4.073 0.191 RESID 105 (A): CA 52.198 52.198 54.755 -2.557 RESID 105 (A): CB 15.745 15.745 18.343 -2.598 RESID 105 (A): H 8.050 8.050 7.730 0.320 RESID 106 (A): N 121.752 121.752 121.374 0.378 RESID 106 (A): HA 3.267 3.267 3.942 -0.675 RESID 106 (A): CA 51.511 51.511 55.346 -3.835 RESID 106 (A): CB 16.048 16.048 18.141 -2.093 RESID 106 (A): H 8.071 8.071 7.846 0.225 RESID 107 (E): N 119.133 119.133 119.186 -0.053 RESID 107 (E): HA 3.859 3.859 3.951 -0.092 RESID 107 (E): CA 57.335 57.335 59.674 -2.339 RESID 107 (E): CB 27.109 27.109 29.414 -2.305 RESID 107 (E): H 8.711 8.711 7.976 0.735 RESID 108 (N): N 118.306 118.306 118.500 -0.194 RESID 108 (N): HA 4.601 4.601 4.467 0.134 RESID 108 (N): CA 53.971 53.971 56.614 -2.643 RESID 108 (N): CB 35.452 35.452 38.489 -3.037 RESID 108 (N): H 8.045 8.045 8.137 -0.092 RESID 109 (M): N 120.038 120.038 120.124 -0.086 RESID 109 (M): HA 4.305 4.305 4.076 0.229 RESID 109 (M): CA 55.602 55.602 59.339 -3.737 RESID 109 (M): CB 29.771 29.771 32.595 -2.824 RESID 109 (M): H 8.401 8.401 7.992 0.409 RESID 110 (Y): N 121.616 121.616 119.711 1.905 RESID 110 (Y): HA 3.663 3.663 4.026 -0.363 RESID 110 (Y): CA 58.925 58.925 62.581 -3.656 RESID 110 (Y): CB 35.926 35.926 38.524 -2.598 RESID 110 (Y): H 8.651 8.651 8.273 0.378 RESID 111 (S): N 110.621 110.621 113.249 -2.628 RESID 111 (S): HA 4.540 4.540 4.292 0.248 RESID 111 (S): CA 58.395 58.395 60.922 -2.527 RESID 111 (S): CB 60.600 60.600 63.140 -2.540 RESID 111 (S): H 7.394 7.394 8.093 -0.699 RESID 112 (Q): N 125.643 125.643 121.876 3.767 RESID 112 (Q): HA 4.059 4.059 4.061 -0.003 RESID 112 (Q): CA 56.083 56.083 58.351 -2.268 RESID 112 (Q): CB 25.645 25.645 28.723 -3.078 RESID 112 (Q): H 8.774 8.774 8.398 0.376 RESID 113 (M): N 114.866 114.866 116.941 -2.075 RESID 113 (M): HA 4.275 4.275 4.339 -0.064 RESID 113 (M): CA 53.246 53.246 56.262 -3.016 RESID 113 (M): CB 31.365 31.365 33.592 -2.227 RESID 113 (M): H 8.070 8.070 8.159 -0.089 RESID 114 (G): N 107.252 107.252 105.621 1.631 RESID 114 (G): CA 42.960 42.960 45.025 -2.065 RESID 114 (G): H 8.012 8.012 7.640 0.372 RESID 115 (L): N 114.939 114.939 118.857 -3.918 RESID 115 (L): HA 3.875 3.875 4.323 -0.448 RESID 115 (L): CA 53.209 53.209 54.883 -1.674 RESID 115 (L): CB 35.458 35.458 42.078 -6.620 RESID 115 (L): H 7.447 7.447 7.809 -0.362 RESID 116 (D): N 116.423 116.423 117.273 -0.850 RESID 116 (D): HA 4.670 4.670 4.436 0.234 RESID 116 (D): CA 52.303 52.303 55.889 -3.586 RESID 116 (D): CB 37.319 37.319 41.033 -3.714 RESID 116 (D): H 8.518 8.518 7.814 0.704 RESID 117 (T): N 113.582 113.582 112.702 0.880 RESID 117 (T): HA 4.194 4.194 3.987 0.207 RESID 117 (T): CA 58.925 58.925 63.107 -4.182 RESID 117 (T): CB 67.320 67.320 68.307 -0.987 RESID 117 (T): H 7.240 7.240 8.513 -1.273 RESID 118 (R): N 126.068 126.068 124.102 1.966 RESID 118 (R): HA 4.566 4.566 4.740 -0.174 RESID 118 (R): CA 52.343 52.343 53.456 -1.113 RESID 118 (R): CB 33.708 33.708 30.756 2.952 RESID 118 (R): H 8.711 8.711 8.246 0.465 RESID 119 (P): HA 2.078 2.078 4.642 -2.564 RESID 119 (P): CA 60.043 60.043 62.954 -2.911 RESID 120 (S): N 116.251 116.251 115.023 1.228 RESID 120 (S): HA 4.385 4.385 4.549 -0.164 RESID 120 (S): CA 55.352 55.352 58.928 -3.576 RESID 120 (S): CB 61.037 61.037 63.586 -2.549 RESID 120 (S): H 8.385 8.385 8.433 -0.048 RESID 121 (M): N 123.171 123.171 126.437 -3.266 RESID 121 (M): HA 4.289 4.289 4.596 -0.307 RESID 121 (M): CA 53.282 53.282 56.312 -3.030 RESID 121 (M): CB 30.755 30.755 32.834 -2.079 RESID 121 (M): H 8.297 8.297 8.419 -0.122 RESID 122 (K): HA 4.258 4.258 4.439 -0.181 RESID 122 (K): CA 53.669 53.669 56.024 -2.355 RESID 123 (E): N 122.135 122.135 122.130 0.005 RESID 123 (E): CA 47.903 47.903 56.771 -8.868 RESID 123 (E): CB 30.404 30.404 29.779 0.625 RESID 123 (E): H 8.505 8.505 8.588 -0.083 RESID 124 (A): N 125.340 125.340 126.362 -1.022 RESID 124 (A): HA 4.331 4.331 4.817 -0.486 RESID 124 (A): CA 49.833 49.833 51.833 -2.000 RESID 124 (A): CB 16.665 16.665 20.731 -4.066 RESID 124 (A): H 8.422 8.422 8.364 0.058 RESID 125 (G): N 108.426 108.426 106.498 1.928 RESID 125 (G): CA 42.741 42.741 45.443 -2.702 RESID 125 (G): H 8.401 8.401 10.082 -1.681 RESID 126 (G): N 109.792 109.792 108.494 1.298 RESID 126 (G): CA 42.247 42.247 45.008 -2.761 RESID 126 (G): H 8.515 8.515 8.030 0.485 RESID 127 (K): N 120.366 120.366 122.364 -1.998 RESID 127 (K): HA 4.321 4.321 4.685 -0.364 RESID 127 (K): CA 53.544 53.544 56.083 -2.539 RESID 127 (K): CB 30.352 30.352 32.419 -2.067 RESID 127 (K): H 8.244 8.244 8.177 0.067 RESID 128 (E): N 122.270 122.270 124.441 -2.171 RESID 128 (E): CA 56.044 56.044 55.910 0.134 RESID 128 (E): H 8.559 8.559 8.515 0.044 RESID 129 (E): N 122.282 122.282 121.280 1.002 RESID 129 (E): CA 56.536 56.536 55.672 0.864 RESID 129 (E): CB 30.189 30.189 30.816 -0.627 RESID 129 (E): H 8.027 8.027 8.683 -0.656 RESID 130 (G): N 110.258 110.258 110.081 0.177 RESID 130 (G): CA 41.661 41.661 44.546 -2.885 RESID 130 (G): H 10.190 10.190 8.447 1.743 RESID 132 (P): HA 4.379 4.379 4.356 0.023 RESID 132 (P): CA 60.469 60.469 63.669 -3.200 RESID 132 (P): CB 29.231 29.231 32.120 -2.889 RESID 133 (Q): N 119.932 119.932 117.134 2.798 RESID 133 (Q): HA 4.319 4.319 4.030 0.289 RESID 133 (Q): CA 53.249 53.249 55.918 -2.669 RESID 133 (Q): CB 29.655 29.655 27.736 1.919 RESID 133 (Q): H 8.478 8.478 8.247 0.231 RESID 134 (A): N 124.828 124.828 123.617 1.211 RESID 134 (A): HA 4.249 4.249 4.779 -0.530 RESID 134 (A): CA 49.692 49.692 52.154 -2.462 RESID 134 (A): CB 16.024 16.024 19.982 -3.958 RESID 134 (A): H 8.263 8.263 8.360 -0.097 N HA C CA CB H RESID 4 (G): 1.780 ----- ----- -2.473 ----- -0.087 RESID 5 (A): 2.021 -0.274 ----- -3.233 -3.218 -0.051 RESID 6 (S): -3.124 -0.511 ----- -1.646 -2.902 -0.169 RESID 7 (R): -3.891 ----- ----- -0.019 0.195 -0.148 RESID 8 (D): 0.272 -0.256 ----- -1.732 -14.082 -0.684 RESID 9 (W): 1.480 -0.237 ----- -4.243 -1.589 0.130 RESID 10 (K): -0.261 0.395 ----- -0.868 -4.363 -0.051 RESID 11 (M): 0.678 0.456 ----- -5.658 ----- 0.041 RESID 12 (A): -0.499 0.160 ----- 4.785 -0.709 -0.336 RESID 13 (I): -0.343 ----- ----- 1.775 -7.648 0.235 RESID 15 (R): ----- ----- ----- 1.212 ----- ----- RESID 16 (C): -4.625 -0.106 ----- -2.788 3.122 -0.190 RESID 17 (S): -1.827 0.594 ----- -3.556 -2.047 -0.295 RESID 18 (N): -1.616 0.391 ----- -4.107 -2.087 -0.249 RESID 19 (V): -0.190 -0.444 ----- -4.043 -3.267 0.129 RESID 20 (A): 1.017 0.243 -8.367 -0.713 -3.988 -0.021 RESID 21 (V): 0.614 0.115 ----- -1.880 -1.913 0.434 RESID 22 (G): 5.711 ----- ----- -2.427 ----- 0.972 RESID 23 (V): 1.137 0.331 ----- -5.152 -1.363 -0.239 RESID 24 (G): 4.767 ----- ----- -1.646 ----- 0.747 RESID 25 (G): 1.627 ----- ----- -2.502 ----- 0.451 RESID 26 (K): ----- 0.072 ----- -4.430 ----- ----- RESID 27 (S): ----- 0.417 ----- -1.468 0.962 -0.195 RESID 28 (K): 0.710 -0.198 ----- 0.421 0.818 0.204 RESID 29 (K): 1.784 -0.037 ----- -2.086 -1.651 0.859 RESID 30 (F): -0.990 -0.634 ----- 0.621 -2.142 -0.106 RESID 31 (G): 2.274 ----- ----- -3.311 ----- 1.158 RESID 32 (E): -1.048 0.031 ----- -1.294 -1.931 0.201 RESID 33 (G): 0.461 ----- ----- -3.355 ----- 0.069 RESID 34 (N): -3.036 -0.354 ----- -1.859 -1.587 0.588 RESID 35 (F): -1.813 -0.013 ----- -1.238 -1.776 -0.448 RESID 36 (R): -1.784 -0.466 ----- -1.626 3.994 0.008 RESID 37 (W): -2.446 -0.089 ----- -2.269 -1.907 0.076 RESID 38 (A): -3.321 0.645 ----- -2.113 -2.236 0.306 RESID 39 (I): -4.524 0.828 ----- -10.453 -6.246 -0.234 RESID 40 (R): 2.656 0.259 ----- -2.701 0.039 0.176 RESID 41 (M): ----- 0.404 ----- -4.750 -1.753 ----- RESID 42 (A): 1.649 0.713 ----- -2.924 -1.179 0.441 RESID 43 (N): 2.747 0.267 ----- -5.983 -2.915 0.570 RESID 44 (V): -1.724 0.158 ----- -3.095 -2.535 0.787 RESID 45 (S): -0.973 0.200 ----- -3.038 -2.079 -0.002 RESID 46 (T): -1.582 0.069 ----- -2.597 -1.820 -0.303 RESID 47 (G): -1.070 ----- ----- -2.054 ----- -0.348 RESID 48 (R): 0.172 0.442 ----- -4.814 0.601 0.445 RESID 49 (E): 6.852 -0.171 ----- -0.425 -2.834 0.733 RESID 50 (P): ----- ----- ----- 1.776 ----- ----- RESID 51 (G): -5.836 ----- ----- -2.872 ----- 0.058 RESID 52 (D): -1.150 -0.337 ----- -2.426 -4.782 -0.702 RESID 53 (I): 11.587 -0.725 ----- -3.946 -3.320 0.685 RESID 54 (P): ----- -0.118 ----- -2.719 -4.209 ----- RESID 55 (E): 0.828 0.169 ----- -2.433 -1.076 -0.174 RESID 56 (T): -8.722 0.273 ----- -5.752 -0.410 -0.286 RESID 57 (L): -2.423 0.471 ----- -2.688 -4.144 0.347 RESID 58 (D): 2.242 ----- ----- 0.759 -2.569 0.015 RESID 59 (Q): -1.227 -0.093 ----- -2.589 -2.764 0.195 RESID 60 (L): 1.022 0.081 ----- -2.665 5.648 -0.094 RESID 61 (R): -1.266 -0.068 ----- -3.259 -1.324 1.180 RESID 62 (L): -1.294 -0.163 ----- -1.004 -3.479 0.067 RESID 63 (V): -1.226 -0.017 ----- -2.844 -2.798 -0.281 RESID 64 (I): -1.041 -0.056 ----- -0.317 -3.235 0.593 RESID 65 (C): -0.232 0.354 ----- -2.037 -3.442 1.103 RESID 66 (D): -0.651 -0.049 ----- 0.012 -2.911 0.770 RESID 67 (L): -2.007 0.040 ----- -1.010 -9.216 0.854 RESID 69 (E): ----- 0.377 ----- -3.979 0.347 ----- RESID 70 (R): 2.631 0.427 ----- -6.917 0.113 0.542 RESID 71 (R): 3.413 -1.386 ----- -4.773 0.430 -0.163 RESID 73 (K): ----- 0.023 ----- -3.039 -1.557 ----- RESID 74 (F): -2.145 0.491 ----- -4.220 -3.054 0.788 RESID 75 (G): 4.987 ----- ----- -2.356 ----- 0.213 RESID 76 (S): -1.860 -0.300 ----- -3.454 -2.069 0.043 RESID 77 (S): -3.373 -0.206 ----- -3.606 -1.543 0.426 RESID 78 (K): -1.108 0.645 ----- -5.427 -2.994 0.110 RESID 79 (E): -1.372 0.100 ----- -1.796 -2.781 1.011 RESID 80 (I): -0.509 0.055 ----- -3.241 -1.846 0.174 RESID 81 (D): 1.614 -0.001 ----- -2.565 -3.408 0.091 RESID 82 (M): -0.638 0.418 ----- -4.596 -3.013 0.366 RESID 83 (A): 4.062 -0.058 ----- -1.212 -3.427 2.002 RESID 84 (I): -1.997 -0.226 ----- 0.998 -1.194 0.578 RESID 85 (V): -2.733 0.433 ----- -11.407 -2.006 -0.158 RESID 86 (T): 1.292 0.197 ----- -6.456 -2.391 -0.223 RESID 87 (L): -0.332 0.560 ----- -1.042 -9.587 0.023 RESID 88 (K): -0.422 0.358 ----- -3.509 -2.282 0.344 RESID 89 (V): 1.440 0.164 ----- -9.525 ----- 0.114 RESID 90 (F): -1.866 0.283 ----- -3.567 -2.583 -0.405 RESID 91 (A): -3.042 0.813 ----- -0.643 -2.337 0.629 RESID 92 (V): -5.321 -0.051 ----- -3.620 -1.123 0.035 RESID 93 (A): -1.482 0.493 ----- -4.617 -1.362 0.367 RESID 94 (G): -1.298 ----- ----- -1.737 ----- -0.597 RESID 95 (L): -1.029 0.016 ----- -2.831 -3.563 0.166 RESID 96 (L): -1.885 -0.007 ----- -2.348 -3.496 0.007 RESID 97 (N): -2.371 -0.225 ----- -3.131 -2.951 -0.810 RESID 98 (M): 0.160 0.248 ----- -4.471 -3.624 0.427 RESID 99 (T): 8.577 -0.321 ----- -0.851 -3.131 0.344 RESID 100 (V): ----- 0.014 ----- -5.770 ----- 0.668 RESID 101 (S): 1.662 -0.068 ----- -1.619 -1.345 -0.751 RESID 102 (T): 0.796 0.674 ----- -3.382 -0.315 0.009 RESID 103 (A): -4.403 -0.104 ----- -3.122 -3.051 -0.107 RESID 104 (A): -0.640 0.233 ----- -2.230 -1.729 0.194 RESID 105 (A): -0.385 0.191 ----- -2.557 -2.598 0.320 RESID 106 (A): 0.378 -0.675 ----- -3.835 -2.093 0.225 RESID 107 (E): -0.053 -0.092 ----- -2.339 -2.305 0.735 RESID 108 (N): -0.194 0.134 ----- -2.643 -3.037 -0.092 RESID 109 (M): -0.086 0.229 ----- -3.737 -2.824 0.409 RESID 110 (Y): 1.905 -0.363 ----- -3.656 -2.598 0.378 RESID 111 (S): -2.628 0.248 ----- -2.527 -2.540 -0.699 RESID 112 (Q): 3.767 -0.003 ----- -2.268 -3.078 0.376 RESID 113 (M): -2.075 -0.064 ----- -3.016 -2.227 -0.089 RESID 114 (G): 1.631 ----- ----- -2.065 ----- 0.372 RESID 115 (L): -3.918 -0.448 ----- -1.674 -6.620 -0.362 RESID 116 (D): -0.850 0.234 ----- -3.586 -3.714 0.704 RESID 117 (T): 0.880 0.207 ----- -4.182 -0.987 -1.273 RESID 118 (R): 1.966 -0.174 ----- -1.113 2.952 0.465 RESID 119 (P): ----- -2.564 ----- -2.911 ----- ----- RESID 120 (S): 1.228 -0.164 ----- -3.576 -2.549 -0.048 RESID 121 (M): -3.266 -0.307 ----- -3.030 -2.079 -0.122 RESID 122 (K): ----- -0.181 ----- -2.355 ----- ----- RESID 123 (E): 0.005 ----- ----- -8.868 0.625 -0.083 RESID 124 (A): -1.022 -0.486 ----- -2.000 -4.066 0.058 RESID 125 (G): 1.928 ----- ----- -2.702 ----- -1.681 RESID 126 (G): 1.298 ----- ----- -2.761 ----- 0.485 RESID 127 (K): -1.998 -0.364 ----- -2.539 -2.067 0.067 RESID 128 (E): -2.171 ----- ----- 0.134 ----- 0.044 RESID 129 (E): 1.002 ----- ----- 0.864 -0.627 -0.656 RESID 130 (G): 0.177 ----- ----- -2.885 ----- 1.743 RESID 132 (P): ----- 0.023 ----- -3.200 -2.889 ----- RESID 133 (Q): 2.798 0.289 ----- -2.669 1.919 0.231 RESID 134 (A): 1.211 -0.530 ----- -2.462 -3.958 -0.097 DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 116 Average Difference: 0.164 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 106 Average Difference: -0.021 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 8.367 ppm Count: 1 Average Difference: 8.367 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.508 ppm Count: 128 Average Difference: 2.746 +/- 2.191 ppm DATA CS_STAT_INFO CB RMS: 3.350 ppm Count: 105 Average Difference: 2.291 +/- 2.456 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 118 Average Difference: -0.151 +/- 0.521 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 120.114 -0.748 RESID 3 (N): HA 4.583 4.583 4.971 -0.388 RESID 3 (N): CA 51.391 51.391 53.135 -1.744 RESID 3 (N): CB 35.712 35.712 40.503 -4.791 RESID 3 (N): H 8.596 8.596 8.347 0.249 RESID 4 (G): N 112.829 112.829 109.587 3.242 RESID 4 (G): CA 42.702 42.702 44.911 -2.209 RESID 4 (G): H 8.073 8.073 8.465 -0.392 RESID 5 (A): N 123.630 123.630 124.376 -0.746 RESID 5 (A): HA 4.403 4.403 4.728 -0.325 RESID 5 (A): CA 49.640 49.640 51.621 -1.981 RESID 5 (A): CB 16.414 16.414 21.218 -4.804 RESID 5 (A): H 8.008 8.008 7.585 0.423 RESID 6 (S): N 114.866 114.866 117.455 -2.589 RESID 6 (S): HA 4.270 4.270 4.670 -0.400 RESID 6 (S): CA 56.023 56.023 58.078 -2.055 RESID 6 (S): CB 60.936 60.936 63.577 -2.641 RESID 6 (S): H 8.293 8.293 8.747 -0.454 RESID 7 (R): N 119.250 119.250 123.015 -3.765 RESID 7 (R): CA 59.506 59.506 60.078 -0.572 RESID 7 (R): CB 30.422 30.422 30.265 0.158 RESID 7 (R): H 8.305 8.305 8.239 0.066 RESID 8 (D): N 119.662 119.662 118.595 1.067 RESID 8 (D): HA 4.153 4.153 4.379 -0.226 RESID 8 (D): CA 56.554 56.554 58.953 -2.399 RESID 8 (D): CB 26.501 26.501 40.587 -14.086 RESID 8 (D): H 7.915 7.915 8.670 -0.755 RESID 9 (W): N 121.861 121.861 120.712 1.149 RESID 9 (W): HA 4.116 4.116 4.356 -0.240 RESID 9 (W): CA 55.962 55.962 60.109 -4.147 RESID 9 (W): CB 28.022 28.022 29.702 -1.680 RESID 9 (W): H 8.222 8.222 7.933 0.289 RESID 10 (K): N 118.681 118.681 119.334 -0.653 RESID 10 (K): HA 4.282 4.282 3.850 0.432 RESID 10 (K): CA 58.899 58.899 59.742 -0.843 RESID 10 (K): CB 28.039 28.039 32.481 -4.442 RESID 10 (K): H 8.003 8.003 8.062 -0.059 RESID 11 (M): N 119.366 119.366 118.306 1.060 RESID 11 (M): HA 4.559 4.559 4.162 0.397 RESID 11 (M): CA 53.485 53.485 58.743 -5.258 RESID 11 (M): H 8.041 8.041 8.230 -0.189 RESID 12 (A): N 122.650 122.650 123.114 -0.464 RESID 12 (A): HA 4.209 4.209 4.044 0.165 RESID 12 (A): CA 59.799 59.799 55.029 4.770 RESID 12 (A): CB 17.772 17.772 18.436 -0.664 RESID 12 (A): H 7.904 7.904 8.390 -0.486 RESID 13 (I): N 117.322 117.322 117.276 0.046 RESID 13 (I): CA 64.578 64.578 62.540 2.038 RESID 13 (I): CB 28.903 28.903 36.675 -7.772 RESID 13 (I): H 8.380 8.380 7.785 0.595 RESID 15 (R): CA 59.916 59.916 57.821 2.095 RESID 16 (C): N 116.263 116.263 120.903 -4.640 RESID 16 (C): HA 4.045 4.045 4.160 -0.115 RESID 16 (C): CA 59.784 59.784 62.467 -2.683 RESID 16 (C): CB 28.810 28.810 26.731 2.079 RESID 16 (C): H 7.799 7.799 8.088 -0.289 RESID 17 (S): N 114.606 114.606 115.998 -1.392 RESID 17 (S): HA 4.952 4.952 4.473 0.479 RESID 17 (S): CA 58.171 58.171 61.734 -3.563 RESID 17 (S): CB 60.740 60.740 63.315 -2.575 RESID 17 (S): H 7.830 7.830 8.288 -0.458 RESID 18 (N): N 116.143 116.143 118.712 -2.569 RESID 18 (N): HA 5.008 5.008 4.815 0.193 RESID 18 (N): CA 50.475 50.475 52.783 -2.308 RESID 18 (N): CB 37.289 37.289 38.634 -1.345 RESID 18 (N): H 7.557 7.557 7.845 -0.288 RESID 19 (V): N 121.616 121.616 119.726 1.890 RESID 19 (V): HA 3.499 3.499 4.169 -0.670 RESID 19 (V): CA 59.730 59.730 60.716 -0.986 RESID 19 (V): CB 29.042 29.042 33.569 -4.527 RESID 19 (V): H 7.919 7.919 7.754 0.165 RESID 20 (A): N 129.139 129.139 129.291 -0.152 RESID 20 (A): HA 4.795 4.795 4.908 -0.113 RESID 20 (A): C 169.500 169.500 177.472 -7.972 RESID 20 (A): CA 49.415 49.415 49.417 -0.002 RESID 20 (A): CB 17.716 17.716 22.060 -4.344 RESID 20 (A): H 8.150 8.150 8.009 0.141 RESID 21 (V): N 120.390 120.390 120.456 -0.066 RESID 21 (V): HA 3.767 3.767 3.744 0.023 RESID 21 (V): CA 63.578 63.578 66.670 -3.092 RESID 21 (V): CB 29.746 29.746 32.063 -2.317 RESID 21 (V): H 8.319 8.319 8.027 0.292 RESID 22 (G): N 108.884 108.884 103.106 5.778 RESID 22 (G): CA 41.968 41.968 43.433 -1.465 RESID 22 (G): H 8.221 8.221 7.382 0.839 RESID 23 (V): N 117.439 117.439 118.642 -1.203 RESID 23 (V): HA 4.238 4.238 3.880 0.358 RESID 23 (V): CA 59.088 59.088 64.266 -5.178 RESID 23 (V): CB 30.434 30.434 31.802 -1.368 RESID 23 (V): H 8.003 8.003 8.791 -0.788 RESID 24 (G): N 112.616 112.616 103.487 9.129 RESID 24 (G): CA 42.779 42.779 44.483 -1.704 RESID 24 (G): H 8.716 8.716 7.606 1.110 RESID 25 (G): N 108.753 108.753 109.806 -1.053 RESID 25 (G): CA 42.000 42.000 46.336 -4.336 RESID 25 (G): H 8.286 8.286 8.159 0.127 RESID 26 (K): HA 4.376 4.376 4.639 -0.263 RESID 26 (K): CA 53.512 53.512 55.673 -2.162 RESID 27 (S): HA 4.922 4.922 4.807 0.115 RESID 27 (S): CA 56.876 56.876 57.195 -0.319 RESID 27 (S): CB 64.578 64.578 65.304 -0.726 RESID 27 (S): H 7.831 7.831 7.995 -0.164 RESID 28 (K): N 122.919 122.919 120.464 2.455 RESID 28 (K): HA 4.184 4.184 4.557 -0.373 RESID 28 (K): CA 56.539 56.539 55.506 1.033 RESID 28 (K): CB 33.366 33.366 34.022 -0.656 RESID 28 (K): H 8.589 8.589 8.403 0.186 RESID 29 (K): N 120.917 120.917 118.365 2.552 RESID 29 (K): HA 4.383 4.383 4.688 -0.305 RESID 29 (K): CA 53.535 53.535 54.610 -1.075 RESID 29 (K): CB 32.076 32.076 35.305 -3.229 RESID 29 (K): H 8.471 8.471 8.027 0.444 RESID 30 (F): N 119.366 119.366 118.074 1.292 RESID 30 (F): HA 3.858 3.858 4.681 -0.823 RESID 30 (F): CA 58.172 58.172 55.999 2.173 RESID 30 (F): CB 38.242 38.242 41.359 -3.117 RESID 30 (F): H 8.000 8.000 7.924 0.076 RESID 31 (G): N 106.991 106.991 105.926 1.065 RESID 31 (G): CA 40.936 40.936 43.742 -2.806 RESID 31 (G): H 8.404 8.404 7.871 0.533 RESID 32 (E): N 120.491 120.491 120.297 0.194 RESID 32 (E): HA 4.112 4.112 3.973 0.139 RESID 32 (E): CA 58.171 58.171 60.525 -2.354 RESID 32 (E): CB 27.306 27.306 29.456 -2.150 RESID 32 (E): H 9.168 9.168 8.793 0.375 RESID 33 (G): N 109.241 109.241 106.985 2.256 RESID 33 (G): CA 43.591 43.591 46.973 -3.382 RESID 33 (G): H 8.613 8.613 8.446 0.167 RESID 34 (N): N 118.241 118.241 120.341 -2.100 RESID 34 (N): HA 4.038 4.038 4.360 -0.322 RESID 34 (N): CA 54.463 54.463 55.547 -1.083 RESID 34 (N): CB 36.394 36.394 38.019 -1.625 RESID 34 (N): H 7.897 7.897 7.562 0.335 RESID 35 (F): N 117.116 117.116 119.007 -1.891 RESID 35 (F): HA 4.088 4.088 4.154 -0.066 RESID 35 (F): CA 59.312 59.312 60.448 -1.136 RESID 35 (F): CB 35.828 35.828 37.515 -1.687 RESID 35 (F): H 7.180 7.180 7.366 -0.186 RESID 36 (R): N 117.825 117.825 118.399 -0.574 RESID 36 (R): HA 3.572 3.572 3.994 -0.422 RESID 36 (R): CA 58.242 58.242 59.702 -1.460 RESID 36 (R): CB 33.997 33.997 29.776 4.221 RESID 36 (R): H 8.278 8.278 8.028 0.250 RESID 37 (W): N 118.845 118.845 121.815 -2.970 RESID 37 (W): HA 4.134 4.134 4.211 -0.077 RESID 37 (W): CA 58.900 58.900 61.376 -2.476 RESID 37 (W): CB 27.449 27.449 29.184 -1.735 RESID 37 (W): H 8.106 8.106 8.245 -0.139 RESID 38 (A): N 119.609 119.609 122.480 -2.871 RESID 38 (A): HA 4.429 4.429 3.570 0.859 RESID 38 (A): CA 52.894 52.894 54.993 -2.099 RESID 38 (A): CB 16.399 16.399 18.593 -2.194 RESID 38 (A): H 8.332 8.332 8.096 0.236 RESID 39 (I): N 114.866 114.866 119.374 -4.508 RESID 39 (I): HA 4.364 4.364 3.583 0.781 RESID 39 (I): CA 55.584 55.584 65.777 -10.193 RESID 39 (I): CB 31.492 31.492 37.611 -6.119 RESID 39 (I): H 8.161 8.161 8.627 -0.466 RESID 40 (R): N 120.240 120.240 119.452 0.788 RESID 40 (R): HA 4.066 4.066 3.842 0.224 RESID 40 (R): CA 56.639 56.639 59.291 -2.652 RESID 40 (R): CB 29.809 29.809 30.000 -0.191 RESID 40 (R): H 8.446 8.446 8.263 0.183 RESID 41 (M): HA 4.305 4.305 3.906 0.399 RESID 41 (M): CA 53.585 53.585 58.469 -4.884 RESID 41 (M): CB 29.902 29.902 32.006 -2.104 RESID 42 (A): N 122.782 122.782 120.683 2.099 RESID 42 (A): HA 4.548 4.548 3.915 0.633 RESID 42 (A): CA 52.276 52.276 55.172 -2.896 RESID 42 (A): CB 16.860 16.860 18.204 -1.344 RESID 42 (A): H 8.556 8.556 7.847 0.709 RESID 43 (N): N 119.366 119.366 117.077 2.289 RESID 43 (N): HA 4.694 4.694 4.461 0.233 RESID 43 (N): CA 50.337 50.337 56.374 -6.037 RESID 43 (N): CB 35.691 35.691 38.566 -2.875 RESID 43 (N): H 8.613 8.613 8.247 0.366 RESID 44 (V): N 118.466 118.466 120.081 -1.615 RESID 44 (V): HA 3.899 3.899 3.696 0.203 RESID 44 (V): CA 63.094 63.094 66.564 -3.470 RESID 44 (V): CB 28.921 28.921 31.801 -2.880 RESID 44 (V): H 8.464 8.464 7.798 0.666 RESID 45 (S): N 113.763 113.763 115.260 -1.497 RESID 45 (S): HA 4.328 4.328 4.105 0.223 RESID 45 (S): CA 58.553 58.553 61.617 -3.064 RESID 45 (S): CB 61.343 61.343 63.627 -2.284 RESID 45 (S): H 7.963 7.963 8.000 -0.037 RESID 46 (T): N 106.729 106.729 109.135 -2.406 RESID 46 (T): HA 4.602 4.602 4.511 0.091 RESID 46 (T): CA 58.026 58.026 60.768 -2.742 RESID 46 (T): CB 67.285 67.285 69.101 -1.816 RESID 46 (T): H 7.560 7.560 7.856 -0.296 RESID 47 (G): N 109.384 109.384 110.360 -0.976 RESID 47 (G): CA 43.809 43.809 45.833 -2.024 RESID 47 (G): H 7.539 7.539 7.902 -0.363 RESID 48 (R): N 120.563 120.563 120.400 0.163 RESID 48 (R): HA 4.353 4.353 3.917 0.436 RESID 48 (R): CA 52.339 52.339 57.018 -4.679 RESID 48 (R): CB 29.760 29.760 29.239 0.521 RESID 48 (R): H 8.220 8.220 7.848 0.372 RESID 49 (E): N 122.874 122.874 116.882 5.992 RESID 49 (E): HA 4.322 4.322 4.528 -0.206 RESID 49 (E): CA 54.134 54.134 54.704 -0.570 RESID 49 (E): CB 29.104 29.104 31.930 -2.826 RESID 49 (E): H 8.661 8.661 7.893 0.768 RESID 50 (P): CA 65.894 65.894 63.928 1.966 RESID 51 (G): N 102.859 102.859 107.964 -5.105 RESID 51 (G): CA 42.077 42.077 44.537 -2.460 RESID 51 (G): H 8.368 8.368 8.009 0.359 RESID 52 (D): N 120.491 120.491 121.702 -1.211 RESID 52 (D): HA 4.380 4.380 4.797 -0.417 RESID 52 (D): CA 51.681 51.681 53.866 -2.185 RESID 52 (D): CB 37.801 37.801 42.338 -4.537 RESID 52 (D): H 7.204 7.204 7.872 -0.668 RESID 53 (I): N 127.662 127.662 120.763 6.899 RESID 53 (I): HA 4.530 4.530 4.551 -0.021 RESID 53 (I): CA 54.127 54.127 58.461 -4.334 RESID 53 (I): CB 35.495 35.495 38.227 -2.732 RESID 53 (I): H 8.255 8.255 7.893 0.362 RESID 54 (P): HA 4.486 4.486 4.519 -0.033 RESID 54 (P): CA 60.119 60.119 62.836 -2.717 RESID 54 (P): CB 28.795 28.795 32.164 -3.369 RESID 55 (E): N 117.116 117.116 123.837 -6.721 RESID 55 (E): HA 4.506 4.506 4.531 -0.025 RESID 55 (E): CA 54.283 54.283 55.973 -1.690 RESID 55 (E): CB 29.682 29.682 28.918 0.764 RESID 55 (E): H 8.580 8.580 8.792 -0.212 RESID 56 (T): N 105.122 105.122 110.071 -4.949 RESID 56 (T): HA 4.832 4.832 4.542 0.290 RESID 56 (T): CA 55.381 55.381 60.762 -5.381 RESID 56 (T): CB 70.771 70.771 71.684 -0.913 RESID 56 (T): H 7.367 7.367 7.363 0.004 RESID 57 (L): N 122.564 122.564 125.616 -3.052 RESID 57 (L): HA 4.432 4.432 3.986 0.446 RESID 57 (L): CA 55.409 55.409 57.910 -2.501 RESID 57 (L): CB 37.861 37.861 42.247 -4.386 RESID 57 (L): H 9.222 9.222 8.943 0.279 RESID 58 (D): N 119.366 119.366 118.660 0.706 RESID 58 (D): CA 58.280 58.280 57.726 0.554 RESID 58 (D): CB 37.357 37.357 40.518 -3.161 RESID 58 (D): H 8.570 8.570 8.412 0.158 RESID 59 (Q): N 118.241 118.241 119.630 -1.389 RESID 59 (Q): HA 4.032 4.032 4.057 -0.025 RESID 59 (Q): CA 55.917 55.917 58.987 -3.071 RESID 59 (Q): CB 26.074 26.074 28.814 -2.740 RESID 59 (Q): H 7.823 7.823 7.707 0.116 RESID 60 (L): N 121.691 121.691 121.372 0.319 RESID 60 (L): HA 4.079 4.079 3.999 0.080 RESID 60 (L): CA 55.271 55.271 58.486 -3.215 RESID 60 (L): CB 47.637 47.637 41.940 5.697 RESID 60 (L): H 8.187 8.187 8.240 -0.053 RESID 61 (R): N 117.960 117.960 119.586 -1.626 RESID 61 (R): HA 4.066 4.066 4.090 -0.024 RESID 61 (R): CA 56.182 56.182 59.292 -3.110 RESID 61 (R): CB 28.916 28.916 29.782 -0.866 RESID 61 (R): H 9.133 9.133 8.240 0.893 RESID 62 (L): N 118.408 118.408 119.775 -1.367 RESID 62 (L): HA 4.026 4.026 4.200 -0.174 RESID 62 (L): CA 56.080 56.080 56.995 -0.915 RESID 62 (L): CB 38.364 38.364 41.289 -2.925 RESID 62 (L): H 7.817 7.817 7.963 -0.146 RESID 63 (V): N 119.177 119.177 119.502 -0.325 RESID 63 (V): HA 3.537 3.537 3.490 0.047 RESID 63 (V): CA 64.501 64.501 67.243 -2.743 RESID 63 (V): CB 28.884 28.884 31.602 -2.718 RESID 63 (V): H 7.368 7.368 7.754 -0.386 RESID 64 (I): N 119.068 119.068 119.966 -0.898 RESID 64 (I): HA 3.540 3.540 3.665 -0.125 RESID 64 (I): CA 64.481 64.481 65.524 -1.043 RESID 64 (I): CB 34.712 34.712 37.766 -3.054 RESID 64 (I): H 8.320 8.320 7.876 0.444 RESID 65 (C): N 119.131 119.131 119.257 -0.126 RESID 65 (C): HA 4.330 4.330 4.078 0.252 RESID 65 (C): CA 60.908 60.908 63.026 -2.118 RESID 65 (C): CB 23.892 23.892 26.025 -2.133 RESID 65 (C): H 9.076 9.076 7.906 1.170 RESID 66 (D): N 120.537 120.537 121.176 -0.639 RESID 66 (D): HA 4.312 4.312 4.684 -0.372 RESID 66 (D): CA 57.764 57.764 57.995 -0.231 RESID 66 (D): CB 38.185 38.185 41.156 -2.970 RESID 66 (D): H 8.512 8.512 8.460 0.052 RESID 67 (L): N 119.364 119.364 120.645 -1.281 RESID 67 (L): HA 3.970 3.970 3.905 0.065 RESID 67 (L): CA 56.986 56.986 57.998 -1.012 RESID 67 (L): CB 32.746 32.746 42.032 -9.286 RESID 67 (L): H 8.971 8.971 8.009 0.962 RESID 69 (E): HA 4.429 4.429 3.972 0.457 RESID 69 (E): CA 55.765 55.765 60.013 -4.248 RESID 69 (E): CB 29.801 29.801 29.582 0.219 RESID 70 (R): N 122.186 122.186 118.588 3.598 RESID 70 (R): HA 4.486 4.486 4.184 0.302 RESID 70 (R): CA 52.533 52.533 58.760 -6.227 RESID 70 (R): CB 30.341 30.341 30.012 0.329 RESID 70 (R): H 8.345 8.345 8.174 0.171 RESID 71 (R): N 121.616 121.616 119.171 2.445 RESID 71 (R): HA 2.624 2.624 4.105 -1.481 RESID 71 (R): CA 54.179 54.179 58.797 -4.618 RESID 71 (R): CB 30.007 30.007 29.671 0.336 RESID 71 (R): H 8.480 8.480 8.333 0.147 RESID 73 (K): HA 4.072 4.072 4.029 0.043 RESID 73 (K): CA 55.976 55.976 58.945 -2.969 RESID 73 (K): CB 30.752 30.752 32.471 -1.719 RESID 74 (F): N 115.001 115.001 116.988 -1.987 RESID 74 (F): HA 4.822 4.822 4.329 0.493 RESID 74 (F): CA 55.121 55.121 59.577 -4.456 RESID 74 (F): CB 37.587 37.587 40.584 -2.998 RESID 74 (F): H 8.530 8.530 7.780 0.750 RESID 75 (G): N 110.366 110.366 105.162 5.204 RESID 75 (G): CA 42.004 42.004 44.829 -2.825 RESID 75 (G): H 7.799 7.799 7.646 0.153 RESID 76 (S): N 113.283 113.283 114.421 -1.138 RESID 76 (S): HA 4.523 4.523 4.859 -0.336 RESID 76 (S): CA 54.361 54.361 57.564 -3.203 RESID 76 (S): CB 61.887 61.887 64.308 -2.421 RESID 76 (S): H 8.417 8.417 8.432 -0.015 RESID 77 (S): N 114.950 114.950 119.126 -4.176 RESID 77 (S): HA 4.535 4.535 4.796 -0.261 RESID 77 (S): CA 53.833 53.833 56.378 -2.545 RESID 77 (S): CB 63.488 63.488 65.709 -2.221 RESID 77 (S): H 8.428 8.428 8.273 0.155 RESID 78 (K): N 122.032 122.032 124.879 -2.847 RESID 78 (K): HA 4.675 4.675 4.014 0.661 RESID 78 (K): CA 54.127 54.127 59.869 -5.742 RESID 78 (K): CB 29.235 29.235 32.295 -3.060 RESID 78 (K): H 9.044 9.044 8.900 0.144 RESID 79 (E): N 118.232 118.232 119.608 -1.376 RESID 79 (E): HA 4.292 4.292 4.196 0.096 RESID 79 (E): CA 58.104 58.104 59.438 -1.334 RESID 79 (E): CB 26.846 26.846 29.644 -2.798 RESID 79 (E): H 8.795 8.795 7.964 0.831 RESID 80 (I): N 120.491 120.491 120.469 0.022 RESID 80 (I): HA 3.729 3.729 3.662 0.067 RESID 80 (I): CA 62.466 62.466 65.490 -3.024 RESID 80 (I): CB 36.109 36.109 37.796 -1.687 RESID 80 (I): H 7.892 7.892 7.832 0.060 RESID 81 (D): N 120.491 120.491 120.615 -0.124 RESID 81 (D): HA 4.306 4.306 4.362 -0.056 RESID 81 (D): CA 55.374 55.374 57.637 -2.263 RESID 81 (D): CB 37.376 37.376 40.563 -3.188 RESID 81 (D): H 8.424 8.424 8.569 -0.145 RESID 82 (M): N 118.588 118.588 118.508 0.080 RESID 82 (M): HA 4.610 4.610 4.096 0.514 RESID 82 (M): CA 54.472 54.472 58.891 -4.419 RESID 82 (M): CB 29.557 29.557 32.417 -2.861 RESID 82 (M): H 8.215 8.215 8.452 -0.237 RESID 83 (A): N 127.525 127.525 123.581 3.944 RESID 83 (A): HA 4.099 4.099 4.211 -0.112 RESID 83 (A): CA 53.908 53.908 55.122 -1.214 RESID 83 (A): CB 14.810 14.810 18.289 -3.479 RESID 83 (A): H 10.165 10.165 7.763 2.402 RESID 84 (I): N 115.968 115.968 118.403 -2.435 RESID 84 (I): HA 3.534 3.534 3.625 -0.091 RESID 84 (I): CA 64.377 64.377 65.204 -0.827 RESID 84 (I): CB 35.417 35.417 37.705 -2.288 RESID 84 (I): H 8.437 8.437 7.701 0.736 RESID 85 (V): N 117.106 117.106 119.897 -2.791 RESID 85 (V): HA 4.045 4.045 3.609 0.436 RESID 85 (V): CA 55.925 55.925 67.006 -11.081 RESID 85 (V): CB 29.185 29.185 30.944 -1.759 RESID 85 (V): H 7.835 7.835 7.875 -0.040 RESID 86 (T): N 116.673 116.673 114.790 1.883 RESID 86 (T): HA 4.181 4.181 4.162 0.019 RESID 86 (T): CA 59.627 59.627 66.690 -7.063 RESID 86 (T): CB 65.856 65.856 68.836 -2.980 RESID 86 (T): H 8.254 8.254 7.972 0.282 RESID 87 (L): N 121.447 121.447 122.047 -0.600 RESID 87 (L): HA 4.582 4.582 4.090 0.492 RESID 87 (L): CA 56.856 56.856 57.677 -0.821 RESID 87 (L): CB 31.825 31.825 41.771 -9.946 RESID 87 (L): H 7.913 7.913 8.018 -0.105 RESID 88 (K): N 119.505 119.505 120.143 -0.638 RESID 88 (K): HA 4.141 4.141 3.744 0.397 RESID 88 (K): CA 56.070 56.070 59.564 -3.494 RESID 88 (K): CB 29.887 29.887 32.234 -2.347 RESID 88 (K): H 7.970 7.970 7.564 0.406 RESID 89 (V): N 119.366 119.366 119.367 -0.001 RESID 89 (V): HA 3.820 3.820 3.706 0.114 RESID 89 (V): CA 56.956 56.956 65.711 -8.755 RESID 89 (V): H 8.082 8.082 7.970 0.112 RESID 90 (F): N 119.366 119.366 120.358 -0.992 RESID 90 (F): HA 4.424 4.424 3.967 0.457 RESID 90 (F): CA 55.151 55.151 59.617 -4.466 RESID 90 (F): CB 35.630 35.630 38.240 -2.610 RESID 90 (F): H 8.104 8.104 8.586 -0.482 RESID 91 (A): N 118.916 118.916 121.803 -2.887 RESID 91 (A): HA 4.516 4.516 3.653 0.863 RESID 91 (A): CA 54.412 54.412 54.911 -0.499 RESID 91 (A): CB 15.890 15.890 17.992 -2.102 RESID 91 (A): H 8.187 8.187 7.493 0.694 RESID 92 (V): N 113.741 113.741 119.055 -5.314 RESID 92 (V): HA 3.587 3.587 3.614 -0.027 RESID 92 (V): CA 63.579 63.579 67.171 -3.592 RESID 92 (V): CB 30.792 30.792 31.900 -1.108 RESID 92 (V): H 8.196 8.196 7.669 0.527 RESID 93 (A): N 119.366 119.366 120.800 -1.434 RESID 93 (A): HA 4.694 4.694 4.186 0.508 RESID 93 (A): CA 50.281 50.281 54.816 -4.535 RESID 93 (A): CB 16.715 16.715 18.098 -1.383 RESID 93 (A): H 8.564 8.564 8.308 0.256 RESID 94 (G): N 104.958 104.958 106.220 -1.262 RESID 94 (G): CA 43.924 43.924 45.664 -1.740 RESID 94 (G): H 6.940 6.940 7.492 -0.552 RESID 95 (L): N 120.679 120.679 121.559 -0.880 RESID 95 (L): HA 4.005 4.005 3.991 0.014 RESID 95 (L): CA 54.404 54.404 57.259 -2.855 RESID 95 (L): CB 38.225 38.225 41.843 -3.618 RESID 95 (L): H 7.724 7.724 7.519 0.205 RESID 96 (L): N 115.261 115.261 116.756 -1.495 RESID 96 (L): HA 4.275 4.275 4.283 -0.008 RESID 96 (L): CA 52.270 52.270 54.404 -2.134 RESID 96 (L): CB 38.686 38.686 42.246 -3.561 RESID 96 (L): H 7.723 7.723 7.751 -0.028 RESID 97 (N): N 112.672 112.672 115.531 -2.859 RESID 97 (N): HA 4.241 4.241 4.464 -0.223 RESID 97 (N): CA 51.200 51.200 54.131 -2.931 RESID 97 (N): CB 34.445 34.445 37.632 -3.187 RESID 97 (N): H 6.694 6.694 7.484 -0.790 RESID 98 (M): N 115.968 115.968 116.499 -0.531 RESID 98 (M): HA 4.614 4.614 4.379 0.235 RESID 98 (M): CA 51.685 51.685 56.741 -5.056 RESID 98 (M): CB 29.808 29.808 33.292 -3.485 RESID 98 (M): H 8.168 8.168 7.742 0.426 RESID 99 (T): N 118.683 118.683 115.702 2.981 RESID 99 (T): HA 4.184 4.184 4.534 -0.350 RESID 99 (T): CA 59.813 59.813 61.323 -1.510 RESID 99 (T): CB 65.438 65.438 68.001 -2.563 RESID 99 (T): H 8.562 8.562 8.316 0.246 RESID 100 (V): HA 4.119 4.119 4.119 0.000 RESID 100 (V): CA 56.702 56.702 62.236 -5.534 RESID 100 (V): H 8.392 8.392 7.724 0.668 RESID 101 (S): N 121.736 121.736 120.086 1.650 RESID 101 (S): HA 4.645 4.645 4.875 -0.230 RESID 101 (S): CA 56.852 56.852 58.322 -1.470 RESID 101 (S): CB 61.739 61.739 63.691 -1.952 RESID 101 (S): H 8.079 8.079 8.803 -0.724 RESID 102 (T): N 110.147 110.147 110.229 -0.082 RESID 102 (T): HA 5.450 5.450 4.921 0.529 RESID 102 (T): CA 56.522 56.522 60.258 -3.736 RESID 102 (T): CB 71.007 71.007 71.399 -0.392 RESID 102 (T): H 7.276 7.276 7.384 -0.108 RESID 103 (A): N 124.013 124.013 129.134 -5.121 RESID 103 (A): HA 3.954 3.954 4.014 -0.060 RESID 103 (A): CA 52.278 52.278 55.550 -3.272 RESID 103 (A): CB 15.684 15.684 18.770 -3.086 RESID 103 (A): H 8.433 8.433 8.414 0.019 RESID 104 (A): N 119.649 119.649 120.761 -1.112 RESID 104 (A): HA 4.286 4.286 4.002 0.284 RESID 104 (A): CA 52.302 52.302 54.574 -2.272 RESID 104 (A): CB 16.520 16.520 18.188 -1.668 RESID 104 (A): H 8.474 8.474 8.194 0.280 RESID 105 (A): N 120.587 120.587 120.930 -0.343 RESID 105 (A): HA 4.264 4.264 4.054 0.210 RESID 105 (A): CA 52.198 52.198 54.770 -2.572 RESID 105 (A): CB 15.745 15.745 18.302 -2.557 RESID 105 (A): H 8.050 8.050 7.743 0.307 RESID 106 (A): N 121.752 121.752 121.424 0.328 RESID 106 (A): HA 3.267 3.267 3.948 -0.681 RESID 106 (A): CA 51.511 51.511 55.409 -3.898 RESID 106 (A): CB 16.048 16.048 18.268 -2.220 RESID 106 (A): H 8.071 8.071 7.940 0.131 RESID 107 (E): N 119.133 119.133 119.353 -0.220 RESID 107 (E): HA 3.859 3.859 4.011 -0.152 RESID 107 (E): CA 57.335 57.335 59.770 -2.436 RESID 107 (E): CB 27.109 27.109 29.758 -2.649 RESID 107 (E): H 8.711 8.711 8.033 0.678 RESID 108 (N): N 118.306 118.306 118.747 -0.441 RESID 108 (N): HA 4.601 4.601 4.486 0.115 RESID 108 (N): CA 53.971 53.971 56.019 -2.048 RESID 108 (N): CB 35.452 35.452 38.367 -2.915 RESID 108 (N): H 8.045 8.045 8.285 -0.240 RESID 109 (M): N 120.038 120.038 119.678 0.360 RESID 109 (M): HA 4.305 4.305 4.297 0.008 RESID 109 (M): CA 55.602 55.602 57.444 -1.842 RESID 109 (M): CB 29.771 29.771 32.068 -2.297 RESID 109 (M): H 8.401 8.401 7.900 0.501 RESID 110 (Y): N 121.616 121.616 120.857 0.759 RESID 110 (Y): HA 3.663 3.663 4.059 -0.396 RESID 110 (Y): CA 58.925 58.925 61.749 -2.824 RESID 110 (Y): CB 35.926 35.926 38.187 -2.260 RESID 110 (Y): H 8.651 8.651 8.660 -0.009 RESID 111 (S): N 110.621 110.621 112.791 -2.170 RESID 111 (S): HA 4.540 4.540 4.219 0.321 RESID 111 (S): CA 58.395 58.395 60.273 -1.878 RESID 111 (S): CB 60.600 60.600 63.153 -2.553 RESID 111 (S): H 7.394 7.394 8.292 -0.898 RESID 112 (Q): N 125.643 125.643 120.940 4.703 RESID 112 (Q): HA 4.059 4.059 4.037 0.022 RESID 112 (Q): CA 56.083 56.083 58.425 -2.342 RESID 112 (Q): CB 25.645 25.645 28.848 -3.203 RESID 112 (Q): H 8.774 8.774 7.780 0.994 RESID 113 (M): N 114.866 114.866 115.657 -0.791 RESID 113 (M): HA 4.275 4.275 4.414 -0.139 RESID 113 (M): CA 53.246 53.246 56.181 -2.935 RESID 113 (M): CB 31.365 31.365 33.907 -2.542 RESID 113 (M): H 8.070 8.070 7.933 0.137 RESID 114 (G): N 107.252 107.252 106.103 1.149 RESID 114 (G): CA 42.960 42.960 45.137 -2.177 RESID 114 (G): H 8.012 8.012 7.594 0.418 RESID 115 (L): N 114.939 114.939 117.338 -2.399 RESID 115 (L): HA 3.875 3.875 4.275 -0.400 RESID 115 (L): CA 53.209 53.209 54.990 -1.781 RESID 115 (L): CB 35.458 35.458 41.587 -6.129 RESID 115 (L): H 7.447 7.447 7.819 -0.372 RESID 116 (D): N 116.423 116.423 118.936 -2.513 RESID 116 (D): HA 4.670 4.670 4.788 -0.118 RESID 116 (D): CA 52.303 52.303 53.403 -1.099 RESID 116 (D): CB 37.319 37.319 42.807 -5.488 RESID 116 (D): H 8.518 8.518 7.464 1.054 RESID 117 (T): N 113.582 113.582 113.337 0.245 RESID 117 (T): HA 4.194 4.194 4.735 -0.541 RESID 117 (T): CA 58.925 58.925 61.325 -2.400 RESID 117 (T): CB 67.320 67.320 69.999 -2.679 RESID 117 (T): H 7.240 7.240 8.282 -1.042 RESID 118 (R): N 126.068 126.068 120.715 5.353 RESID 118 (R): HA 4.566 4.566 4.241 0.325 RESID 118 (R): CA 52.343 52.343 55.429 -3.086 RESID 118 (R): CB 33.708 33.708 29.125 4.583 RESID 118 (R): H 8.711 8.711 8.386 0.325 RESID 119 (P): HA 2.078 2.078 4.469 -2.391 RESID 119 (P): CA 60.043 60.043 62.959 -2.916 RESID 120 (S): N 116.251 116.251 115.829 0.422 RESID 120 (S): HA 4.385 4.385 4.443 -0.058 RESID 120 (S): CA 55.352 55.352 58.076 -2.724 RESID 120 (S): CB 61.037 61.037 63.953 -2.916 RESID 120 (S): H 8.385 8.385 8.217 0.168 RESID 121 (M): N 123.171 123.171 121.321 1.850 RESID 121 (M): HA 4.289 4.289 4.231 0.058 RESID 121 (M): CA 53.282 53.282 55.896 -2.614 RESID 121 (M): CB 30.755 30.755 32.906 -2.151 RESID 121 (M): H 8.297 8.297 8.582 -0.285 RESID 122 (K): HA 4.258 4.258 4.250 0.008 RESID 122 (K): CA 53.669 53.669 57.631 -3.962 RESID 123 (E): N 122.135 122.135 118.177 3.958 RESID 123 (E): CA 47.903 47.903 57.341 -9.438 RESID 123 (E): CB 30.404 30.404 28.294 2.110 RESID 123 (E): H 8.505 8.505 8.362 0.143 RESID 124 (A): N 125.340 125.340 122.009 3.331 RESID 124 (A): HA 4.331 4.331 4.953 -0.622 RESID 124 (A): CA 49.833 49.833 52.395 -2.562 RESID 124 (A): CB 16.665 16.665 20.668 -4.003 RESID 124 (A): H 8.422 8.422 8.307 0.115 RESID 125 (G): N 108.426 108.426 109.415 -0.989 RESID 125 (G): CA 42.741 42.741 44.957 -2.216 RESID 125 (G): H 8.401 8.401 8.409 -0.008 RESID 126 (G): N 109.792 109.792 107.526 2.266 RESID 126 (G): CA 42.247 42.247 44.615 -2.369 RESID 126 (G): H 8.515 8.515 7.969 0.546 RESID 127 (K): N 120.366 120.366 121.607 -1.241 RESID 127 (K): HA 4.321 4.321 4.606 -0.285 RESID 127 (K): CA 53.544 53.544 55.679 -2.135 RESID 127 (K): CB 30.352 30.352 33.372 -3.020 RESID 127 (K): H 8.244 8.244 8.312 -0.068 RESID 128 (E): N 122.270 122.270 120.512 1.758 RESID 128 (E): CA 56.044 56.044 57.543 -1.499 RESID 128 (E): H 8.559 8.559 8.549 0.010 RESID 129 (E): N 122.282 122.282 120.881 1.401 RESID 129 (E): CA 56.536 56.536 56.060 0.476 RESID 129 (E): CB 30.189 30.189 30.082 0.107 RESID 129 (E): H 8.027 8.027 8.503 -0.476 RESID 130 (G): N 110.258 110.258 110.265 -0.007 RESID 130 (G): CA 41.661 41.661 44.378 -2.717 RESID 130 (G): H 10.190 10.190 8.338 1.852 RESID 132 (P): HA 4.379 4.379 4.351 0.028 RESID 132 (P): CA 60.469 60.469 64.422 -3.953 RESID 132 (P): CB 29.231 29.231 32.239 -3.009 RESID 133 (Q): N 119.932 119.932 118.978 0.954 RESID 133 (Q): HA 4.319 4.319 4.367 -0.048 RESID 133 (Q): CA 53.249 53.249 55.158 -1.909 RESID 133 (Q): CB 29.655 29.655 29.646 0.009 RESID 133 (Q): H 8.478 8.478 8.145 0.333 RESID 134 (A): N 124.828 124.828 126.930 -2.102 RESID 134 (A): HA 4.249 4.249 4.483 -0.234 RESID 134 (A): CA 49.692 49.692 52.126 -2.433 RESID 134 (A): CB 16.024 16.024 19.458 -3.434 RESID 134 (A): H 8.263 8.263 8.286 -0.023 N HA C CA CB H RESID 4 (G): 3.242 ----- ----- -2.209 ----- -0.392 RESID 5 (A): -0.746 -0.325 ----- -1.981 -4.804 0.423 RESID 6 (S): -2.589 -0.400 ----- -2.055 -2.641 -0.454 RESID 7 (R): -3.765 ----- ----- -0.572 0.158 0.066 RESID 8 (D): 1.067 -0.226 ----- -2.399 -14.086 -0.755 RESID 9 (W): 1.149 -0.240 ----- -4.147 -1.680 0.289 RESID 10 (K): -0.653 0.432 ----- -0.843 -4.442 -0.059 RESID 11 (M): 1.060 0.397 ----- -5.258 ----- -0.189 RESID 12 (A): -0.464 0.165 ----- 4.770 -0.664 -0.486 RESID 13 (I): 0.046 ----- ----- 2.038 -7.772 0.595 RESID 15 (R): ----- ----- ----- 2.095 ----- ----- RESID 16 (C): -4.640 -0.115 ----- -2.683 2.079 -0.289 RESID 17 (S): -1.392 0.479 ----- -3.563 -2.575 -0.458 RESID 18 (N): -2.569 0.193 ----- -2.308 -1.345 -0.288 RESID 19 (V): 1.890 -0.670 ----- -0.986 -4.527 0.165 RESID 20 (A): -0.152 -0.113 -7.972 -0.002 -4.344 0.141 RESID 21 (V): -0.066 0.023 ----- -3.092 -2.317 0.292 RESID 22 (G): 5.778 ----- ----- -1.465 ----- 0.839 RESID 23 (V): -1.203 0.358 ----- -5.178 -1.368 -0.788 RESID 24 (G): 9.129 ----- ----- -1.704 ----- 1.110 RESID 25 (G): -1.053 ----- ----- -4.336 ----- 0.127 RESID 26 (K): ----- -0.263 ----- -2.162 ----- ----- RESID 27 (S): ----- 0.115 ----- -0.319 -0.726 -0.164 RESID 28 (K): 2.455 -0.373 ----- 1.033 -0.656 0.186 RESID 29 (K): 2.552 -0.305 ----- -1.075 -3.229 0.444 RESID 30 (F): 1.292 -0.823 ----- 2.173 -3.117 0.076 RESID 31 (G): 1.065 ----- ----- -2.806 ----- 0.533 RESID 32 (E): 0.194 0.139 ----- -2.354 -2.150 0.375 RESID 33 (G): 2.256 ----- ----- -3.382 ----- 0.167 RESID 34 (N): -2.100 -0.322 ----- -1.083 -1.625 0.335 RESID 35 (F): -1.891 -0.066 ----- -1.136 -1.687 -0.186 RESID 36 (R): -0.574 -0.422 ----- -1.460 4.221 0.250 RESID 37 (W): -2.970 -0.077 ----- -2.476 -1.735 -0.139 RESID 38 (A): -2.871 0.859 ----- -2.099 -2.194 0.236 RESID 39 (I): -4.508 0.781 ----- -10.193 -6.119 -0.466 RESID 40 (R): 0.788 0.224 ----- -2.652 -0.191 0.183 RESID 41 (M): ----- 0.399 ----- -4.884 -2.104 ----- RESID 42 (A): 2.099 0.633 ----- -2.896 -1.344 0.709 RESID 43 (N): 2.289 0.233 ----- -6.037 -2.875 0.366 RESID 44 (V): -1.615 0.203 ----- -3.470 -2.880 0.666 RESID 45 (S): -1.497 0.223 ----- -3.064 -2.284 -0.037 RESID 46 (T): -2.406 0.091 ----- -2.742 -1.816 -0.296 RESID 47 (G): -0.976 ----- ----- -2.024 ----- -0.363 RESID 48 (R): 0.163 0.436 ----- -4.679 0.521 0.372 RESID 49 (E): 5.992 -0.206 ----- -0.570 -2.826 0.768 RESID 50 (P): ----- ----- ----- 1.966 ----- ----- RESID 51 (G): -5.105 ----- ----- -2.460 ----- 0.359 RESID 52 (D): -1.211 -0.417 ----- -2.185 -4.537 -0.668 RESID 53 (I): 6.899 -0.021 ----- -4.334 -2.732 0.362 RESID 54 (P): ----- -0.033 ----- -2.717 -3.369 ----- RESID 55 (E): -6.721 -0.025 ----- -1.690 0.764 -0.212 RESID 56 (T): -4.949 0.290 ----- -5.381 -0.913 0.004 RESID 57 (L): -3.052 0.446 ----- -2.501 -4.386 0.279 RESID 58 (D): 0.706 ----- ----- 0.554 -3.161 0.158 RESID 59 (Q): -1.389 -0.025 ----- -3.071 -2.740 0.116 RESID 60 (L): 0.319 0.080 ----- -3.215 5.697 -0.053 RESID 61 (R): -1.626 -0.024 ----- -3.110 -0.866 0.893 RESID 62 (L): -1.367 -0.174 ----- -0.915 -2.925 -0.146 RESID 63 (V): -0.325 0.047 ----- -2.743 -2.718 -0.386 RESID 64 (I): -0.898 -0.125 ----- -1.043 -3.054 0.444 RESID 65 (C): -0.126 0.252 ----- -2.118 -2.133 1.170 RESID 66 (D): -0.639 -0.372 ----- -0.231 -2.970 0.052 RESID 67 (L): -1.281 0.065 ----- -1.012 -9.286 0.962 RESID 69 (E): ----- 0.457 ----- -4.248 0.219 ----- RESID 70 (R): 3.598 0.302 ----- -6.227 0.329 0.171 RESID 71 (R): 2.445 -1.481 ----- -4.618 0.336 0.147 RESID 73 (K): ----- 0.043 ----- -2.969 -1.719 ----- RESID 74 (F): -1.987 0.493 ----- -4.456 -2.998 0.750 RESID 75 (G): 5.204 ----- ----- -2.825 ----- 0.153 RESID 76 (S): -1.138 -0.336 ----- -3.203 -2.421 -0.015 RESID 77 (S): -4.176 -0.261 ----- -2.545 -2.221 0.155 RESID 78 (K): -2.847 0.661 ----- -5.742 -3.060 0.144 RESID 79 (E): -1.376 0.096 ----- -1.334 -2.798 0.831 RESID 80 (I): 0.022 0.067 ----- -3.024 -1.687 0.060 RESID 81 (D): -0.124 -0.056 ----- -2.263 -3.188 -0.145 RESID 82 (M): 0.080 0.514 ----- -4.419 -2.861 -0.237 RESID 83 (A): 3.944 -0.112 ----- -1.214 -3.479 2.402 RESID 84 (I): -2.435 -0.091 ----- -0.827 -2.288 0.736 RESID 85 (V): -2.791 0.436 ----- -11.081 -1.759 -0.040 RESID 86 (T): 1.883 0.019 ----- -7.063 -2.980 0.282 RESID 87 (L): -0.600 0.492 ----- -0.821 -9.946 -0.105 RESID 88 (K): -0.638 0.397 ----- -3.494 -2.347 0.406 RESID 89 (V): -0.001 0.114 ----- -8.755 ----- 0.112 RESID 90 (F): -0.992 0.457 ----- -4.466 -2.610 -0.482 RESID 91 (A): -2.887 0.863 ----- -0.499 -2.102 0.694 RESID 92 (V): -5.314 -0.027 ----- -3.592 -1.108 0.527 RESID 93 (A): -1.434 0.508 ----- -4.535 -1.383 0.256 RESID 94 (G): -1.262 ----- ----- -1.740 ----- -0.552 RESID 95 (L): -0.880 0.014 ----- -2.855 -3.618 0.205 RESID 96 (L): -1.495 -0.008 ----- -2.134 -3.561 -0.028 RESID 97 (N): -2.859 -0.223 ----- -2.931 -3.187 -0.790 RESID 98 (M): -0.531 0.235 ----- -5.056 -3.485 0.426 RESID 99 (T): 2.981 -0.350 ----- -1.510 -2.563 0.246 RESID 100 (V): ----- 0.000 ----- -5.534 ----- 0.668 RESID 101 (S): 1.650 -0.230 ----- -1.470 -1.952 -0.724 RESID 102 (T): -0.082 0.529 ----- -3.736 -0.392 -0.108 RESID 103 (A): -5.121 -0.060 ----- -3.272 -3.086 0.019 RESID 104 (A): -1.112 0.284 ----- -2.272 -1.668 0.280 RESID 105 (A): -0.343 0.210 ----- -2.572 -2.557 0.307 RESID 106 (A): 0.328 -0.681 ----- -3.898 -2.220 0.131 RESID 107 (E): -0.220 -0.152 ----- -2.436 -2.649 0.678 RESID 108 (N): -0.441 0.115 ----- -2.048 -2.915 -0.240 RESID 109 (M): 0.360 0.008 ----- -1.842 -2.297 0.501 RESID 110 (Y): 0.759 -0.396 ----- -2.824 -2.260 -0.009 RESID 111 (S): -2.170 0.321 ----- -1.878 -2.553 -0.898 RESID 112 (Q): 4.703 0.022 ----- -2.342 -3.203 0.994 RESID 113 (M): -0.791 -0.139 ----- -2.935 -2.542 0.137 RESID 114 (G): 1.149 ----- ----- -2.177 ----- 0.418 RESID 115 (L): -2.399 -0.400 ----- -1.781 -6.129 -0.372 RESID 116 (D): -2.513 -0.118 ----- -1.099 -5.488 1.054 RESID 117 (T): 0.245 -0.541 ----- -2.400 -2.679 -1.042 RESID 118 (R): 5.353 0.325 ----- -3.086 4.583 0.325 RESID 119 (P): ----- -2.391 ----- -2.916 ----- ----- RESID 120 (S): 0.422 -0.058 ----- -2.724 -2.916 0.168 RESID 121 (M): 1.850 0.058 ----- -2.614 -2.151 -0.285 RESID 122 (K): ----- 0.008 ----- -3.962 ----- ----- RESID 123 (E): 3.958 ----- ----- -9.438 2.110 0.143 RESID 124 (A): 3.331 -0.622 ----- -2.562 -4.003 0.115 RESID 125 (G): -0.989 ----- ----- -2.216 ----- -0.008 RESID 126 (G): 2.266 ----- ----- -2.369 ----- 0.546 RESID 127 (K): -1.241 -0.285 ----- -2.135 -3.020 -0.068 RESID 128 (E): 1.758 ----- ----- -1.499 ----- 0.010 RESID 129 (E): 1.401 ----- ----- 0.476 0.107 -0.476 RESID 130 (G): -0.007 ----- ----- -2.717 ----- 1.852 RESID 132 (P): ----- 0.028 ----- -3.953 -3.009 ----- RESID 133 (Q): 0.954 -0.048 ----- -1.909 0.009 0.333 RESID 134 (A): -2.102 -0.234 ----- -2.433 -3.434 -0.023 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 116 Average Difference: 0.193 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 106 Average Difference: 0.002 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 7.972 ppm Count: 1 Average Difference: 7.972 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.421 ppm Count: 128 Average Difference: 2.634 +/- 2.191 ppm DATA CS_STAT_INFO CB RMS: 3.470 ppm Count: 105 Average Difference: 2.420 +/- 2.499 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 118 Average Difference: -0.154 +/- 0.512 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 118.977 0.389 RESID 3 (N): HA 4.583 4.583 4.464 0.119 RESID 3 (N): CA 51.391 51.391 53.918 -2.527 RESID 3 (N): CB 35.712 35.712 37.922 -2.210 RESID 3 (N): H 8.596 8.596 8.307 0.289 RESID 4 (G): N 112.829 112.829 105.138 7.691 RESID 4 (G): CA 42.702 42.702 44.651 -1.949 RESID 4 (G): H 8.073 8.073 8.314 -0.241 RESID 5 (A): N 123.630 123.630 122.126 1.504 RESID 5 (A): HA 4.403 4.403 4.865 -0.462 RESID 5 (A): CA 49.640 49.640 51.688 -2.048 RESID 5 (A): CB 16.414 16.414 20.232 -3.817 RESID 5 (A): H 8.008 8.008 7.714 0.294 RESID 6 (S): N 114.866 114.866 114.468 0.398 RESID 6 (S): HA 4.270 4.270 4.810 -0.540 RESID 6 (S): CA 56.023 56.023 58.635 -2.612 RESID 6 (S): CB 60.936 60.936 64.617 -3.681 RESID 6 (S): H 8.293 8.293 8.596 -0.303 RESID 7 (R): N 119.250 119.250 123.154 -3.904 RESID 7 (R): CA 59.506 59.506 59.316 0.190 RESID 7 (R): CB 30.422 30.422 30.092 0.330 RESID 7 (R): H 8.305 8.305 8.540 -0.235 RESID 8 (D): N 119.662 119.662 118.723 0.939 RESID 8 (D): HA 4.153 4.153 4.479 -0.326 RESID 8 (D): CA 56.554 56.554 57.993 -1.439 RESID 8 (D): CB 26.501 26.501 40.288 -13.787 RESID 8 (D): H 7.915 7.915 8.725 -0.810 RESID 9 (W): N 121.861 121.861 121.048 0.813 RESID 9 (W): HA 4.116 4.116 4.411 -0.295 RESID 9 (W): CA 55.962 55.962 59.638 -3.676 RESID 9 (W): CB 28.022 28.022 29.814 -1.792 RESID 9 (W): H 8.222 8.222 7.768 0.454 RESID 10 (K): N 118.681 118.681 119.856 -1.175 RESID 10 (K): HA 4.282 4.282 3.684 0.598 RESID 10 (K): CA 58.899 58.899 59.652 -0.753 RESID 10 (K): CB 28.039 28.039 32.335 -4.296 RESID 10 (K): H 8.003 8.003 8.198 -0.195 RESID 11 (M): N 119.366 119.366 118.028 1.338 RESID 11 (M): HA 4.559 4.559 4.108 0.451 RESID 11 (M): CA 53.485 53.485 58.720 -5.235 RESID 11 (M): H 8.041 8.041 8.088 -0.047 RESID 12 (A): N 122.650 122.650 122.491 0.159 RESID 12 (A): HA 4.209 4.209 4.015 0.194 RESID 12 (A): CA 59.799 59.799 54.904 4.896 RESID 12 (A): CB 17.772 17.772 18.212 -0.440 RESID 12 (A): H 7.904 7.904 7.720 0.184 RESID 13 (I): N 117.322 117.322 118.967 -1.645 RESID 13 (I): CA 64.578 64.578 62.834 1.744 RESID 13 (I): CB 28.903 28.903 36.750 -7.847 RESID 13 (I): H 8.380 8.380 7.657 0.723 RESID 15 (R): CA 59.916 59.916 58.432 1.484 RESID 16 (C): N 116.263 116.263 118.188 -1.925 RESID 16 (C): HA 4.045 4.045 4.166 -0.121 RESID 16 (C): CA 59.784 59.784 61.712 -1.928 RESID 16 (C): CB 28.810 28.810 27.000 1.810 RESID 16 (C): H 7.799 7.799 7.978 -0.179 RESID 17 (S): N 114.606 114.606 116.617 -2.011 RESID 17 (S): HA 4.952 4.952 4.466 0.486 RESID 17 (S): CA 58.171 58.171 60.984 -2.813 RESID 17 (S): CB 60.740 60.740 63.000 -2.260 RESID 17 (S): H 7.830 7.830 8.329 -0.499 RESID 18 (N): N 116.143 116.143 119.424 -3.281 RESID 18 (N): HA 5.008 5.008 4.879 0.129 RESID 18 (N): CA 50.475 50.475 53.287 -2.812 RESID 18 (N): CB 37.289 37.289 38.918 -1.629 RESID 18 (N): H 7.557 7.557 7.730 -0.173 RESID 19 (V): N 121.616 121.616 119.109 2.507 RESID 19 (V): HA 3.499 3.499 4.554 -1.055 RESID 19 (V): CA 59.730 59.730 60.797 -1.067 RESID 19 (V): CB 29.042 29.042 35.416 -6.373 RESID 19 (V): H 7.919 7.919 7.920 -0.001 RESID 20 (A): N 129.139 129.139 127.872 1.267 RESID 20 (A): HA 4.795 4.795 5.000 -0.205 RESID 20 (A): C 169.500 169.500 177.972 -8.472 RESID 20 (A): CA 49.415 49.415 49.657 -0.242 RESID 20 (A): CB 17.716 17.716 22.083 -4.367 RESID 20 (A): H 8.150 8.150 8.054 0.096 RESID 21 (V): N 120.390 120.390 119.421 0.969 RESID 21 (V): HA 3.767 3.767 3.776 -0.009 RESID 21 (V): CA 63.578 63.578 65.831 -2.253 RESID 21 (V): CB 29.746 29.746 31.729 -1.983 RESID 21 (V): H 8.319 8.319 8.602 -0.283 RESID 22 (G): N 108.884 108.884 104.422 4.462 RESID 22 (G): CA 41.968 41.968 44.794 -2.826 RESID 22 (G): H 8.221 8.221 7.560 0.661 RESID 23 (V): N 117.439 117.439 116.281 1.158 RESID 23 (V): HA 4.238 4.238 4.147 0.091 RESID 23 (V): CA 59.088 59.088 63.926 -4.838 RESID 23 (V): CB 30.434 30.434 32.016 -1.582 RESID 23 (V): H 8.003 8.003 8.312 -0.309 RESID 24 (G): N 112.616 112.616 107.181 5.435 RESID 24 (G): CA 42.779 42.779 44.647 -1.868 RESID 24 (G): H 8.716 8.716 7.692 1.024 RESID 25 (G): N 108.753 108.753 107.497 1.256 RESID 25 (G): CA 42.000 42.000 45.063 -3.063 RESID 25 (G): H 8.286 8.286 7.797 0.489 RESID 26 (K): HA 4.376 4.376 4.037 0.339 RESID 26 (K): CA 53.512 53.512 57.899 -4.387 RESID 27 (S): HA 4.922 4.922 4.427 0.495 RESID 27 (S): CA 56.876 56.876 58.046 -1.170 RESID 27 (S): CB 64.578 64.578 63.324 1.254 RESID 27 (S): H 7.831 7.831 7.726 0.105 RESID 28 (K): N 122.919 122.919 123.340 -0.421 RESID 28 (K): HA 4.184 4.184 4.234 -0.050 RESID 28 (K): CA 56.539 56.539 55.526 1.013 RESID 28 (K): CB 33.366 33.366 31.304 2.062 RESID 28 (K): H 8.589 8.589 8.456 0.133 RESID 29 (K): N 120.917 120.917 118.474 2.443 RESID 29 (K): HA 4.383 4.383 4.684 -0.301 RESID 29 (K): CA 53.535 53.535 55.003 -1.468 RESID 29 (K): CB 32.076 32.076 34.241 -2.165 RESID 29 (K): H 8.471 8.471 7.272 1.199 RESID 30 (F): N 119.366 119.366 119.890 -0.524 RESID 30 (F): HA 3.858 3.858 4.434 -0.576 RESID 30 (F): CA 58.172 58.172 56.088 2.084 RESID 30 (F): CB 38.242 38.242 41.392 -3.150 RESID 30 (F): H 8.000 8.000 8.094 -0.094 RESID 31 (G): N 106.991 106.991 105.286 1.705 RESID 31 (G): CA 40.936 40.936 45.197 -4.261 RESID 31 (G): H 8.404 8.404 7.652 0.752 RESID 32 (E): N 120.491 120.491 121.168 -0.677 RESID 32 (E): HA 4.112 4.112 3.972 0.140 RESID 32 (E): CA 58.171 58.171 59.970 -1.799 RESID 32 (E): CB 27.306 27.306 29.625 -2.318 RESID 32 (E): H 9.168 9.168 8.901 0.267 RESID 33 (G): N 109.241 109.241 108.025 1.216 RESID 33 (G): CA 43.591 43.591 46.737 -3.146 RESID 33 (G): H 8.613 8.613 8.437 0.176 RESID 34 (N): N 118.241 118.241 120.930 -2.689 RESID 34 (N): HA 4.038 4.038 4.505 -0.467 RESID 34 (N): CA 54.463 54.463 56.404 -1.941 RESID 34 (N): CB 36.394 36.394 38.254 -1.860 RESID 34 (N): H 7.897 7.897 8.140 -0.243 RESID 35 (F): N 117.116 117.116 119.341 -2.225 RESID 35 (F): HA 4.088 4.088 3.977 0.111 RESID 35 (F): CA 59.312 59.312 61.412 -2.100 RESID 35 (F): CB 35.828 35.828 38.219 -2.391 RESID 35 (F): H 7.180 7.180 8.594 -1.414 RESID 36 (R): N 117.825 117.825 119.397 -1.572 RESID 36 (R): HA 3.572 3.572 3.930 -0.358 RESID 36 (R): CA 58.242 58.242 59.649 -1.407 RESID 36 (R): CB 33.997 33.997 30.052 3.946 RESID 36 (R): H 8.278 8.278 7.843 0.435 RESID 37 (W): N 118.845 118.845 121.214 -2.369 RESID 37 (W): HA 4.134 4.134 4.179 -0.045 RESID 37 (W): CA 58.900 58.900 61.212 -2.312 RESID 37 (W): CB 27.449 27.449 29.233 -1.784 RESID 37 (W): H 8.106 8.106 8.031 0.075 RESID 38 (A): N 119.609 119.609 122.160 -2.551 RESID 38 (A): HA 4.429 4.429 3.725 0.704 RESID 38 (A): CA 52.894 52.894 55.098 -2.204 RESID 38 (A): CB 16.399 16.399 18.523 -2.124 RESID 38 (A): H 8.332 8.332 8.004 0.328 RESID 39 (I): N 114.866 114.866 119.432 -4.566 RESID 39 (I): HA 4.364 4.364 3.700 0.664 RESID 39 (I): CA 55.584 55.584 63.968 -8.384 RESID 39 (I): CB 31.492 31.492 36.426 -4.934 RESID 39 (I): H 8.161 8.161 8.133 0.028 RESID 40 (R): N 120.240 120.240 119.260 0.980 RESID 40 (R): HA 4.066 4.066 3.871 0.195 RESID 40 (R): CA 56.639 56.639 59.064 -2.425 RESID 40 (R): CB 29.809 29.809 29.729 0.080 RESID 40 (R): H 8.446 8.446 8.536 -0.090 RESID 41 (M): HA 4.305 4.305 3.804 0.501 RESID 41 (M): CA 53.585 53.585 58.646 -5.061 RESID 41 (M): CB 29.902 29.902 31.912 -2.010 RESID 42 (A): N 122.782 122.782 119.732 3.050 RESID 42 (A): HA 4.548 4.548 4.074 0.474 RESID 42 (A): CA 52.276 52.276 54.092 -1.816 RESID 42 (A): CB 16.860 16.860 18.299 -1.438 RESID 42 (A): H 8.556 8.556 7.696 0.860 RESID 43 (N): N 119.366 119.366 116.623 2.743 RESID 43 (N): HA 4.694 4.694 4.464 0.230 RESID 43 (N): CA 50.337 50.337 55.755 -5.418 RESID 43 (N): CB 35.691 35.691 38.581 -2.890 RESID 43 (N): H 8.613 8.613 8.178 0.435 RESID 44 (V): N 118.466 118.466 118.550 -0.084 RESID 44 (V): HA 3.899 3.899 4.130 -0.231 RESID 44 (V): CA 63.094 63.094 64.579 -1.485 RESID 44 (V): CB 28.921 28.921 32.073 -3.152 RESID 44 (V): H 8.464 8.464 7.701 0.763 RESID 45 (S): N 113.763 113.763 116.208 -2.445 RESID 45 (S): HA 4.328 4.328 4.139 0.189 RESID 45 (S): CA 58.553 58.553 61.449 -2.896 RESID 45 (S): CB 61.343 61.343 63.231 -1.888 RESID 45 (S): H 7.963 7.963 8.444 -0.481 RESID 46 (T): N 106.729 106.729 112.334 -5.605 RESID 46 (T): HA 4.602 4.602 4.609 -0.007 RESID 46 (T): CA 58.026 58.026 60.740 -2.715 RESID 46 (T): CB 67.285 67.285 69.322 -2.037 RESID 46 (T): H 7.560 7.560 7.514 0.046 RESID 47 (G): N 109.384 109.384 109.930 -0.546 RESID 47 (G): CA 43.809 43.809 45.273 -1.464 RESID 47 (G): H 7.539 7.539 7.663 -0.124 RESID 48 (R): N 120.563 120.563 120.731 -0.168 RESID 48 (R): HA 4.353 4.353 4.395 -0.042 RESID 48 (R): CA 52.339 52.339 55.720 -3.381 RESID 48 (R): CB 29.760 29.760 29.942 -0.182 RESID 48 (R): H 8.220 8.220 8.415 -0.195 RESID 49 (E): N 122.874 122.874 121.482 1.392 RESID 49 (E): HA 4.322 4.322 4.061 0.261 RESID 49 (E): CA 54.134 54.134 56.757 -2.623 RESID 49 (E): CB 29.104 29.104 29.590 -0.486 RESID 49 (E): H 8.661 8.661 8.641 0.020 RESID 50 (P): CA 65.894 65.894 63.804 2.090 RESID 51 (G): N 102.859 102.859 108.558 -5.699 RESID 51 (G): CA 42.077 42.077 45.050 -2.973 RESID 51 (G): H 8.368 8.368 8.289 0.079 RESID 52 (D): N 120.491 120.491 121.438 -0.947 RESID 52 (D): HA 4.380 4.380 4.681 -0.301 RESID 52 (D): CA 51.681 51.681 54.385 -2.704 RESID 52 (D): CB 37.801 37.801 43.744 -5.943 RESID 52 (D): H 7.204 7.204 8.208 -1.004 RESID 53 (I): N 127.662 127.662 115.044 12.618 RESID 53 (I): HA 4.530 4.530 4.617 -0.087 RESID 53 (I): CA 54.127 54.127 57.387 -3.260 RESID 53 (I): CB 35.495 35.495 40.302 -4.807 RESID 53 (I): H 8.255 8.255 8.064 0.191 RESID 54 (P): HA 4.486 4.486 4.653 -0.167 RESID 54 (P): CA 60.119 60.119 62.952 -2.833 RESID 54 (P): CB 28.795 28.795 32.398 -3.603 RESID 55 (E): N 117.116 117.116 116.056 1.060 RESID 55 (E): HA 4.506 4.506 4.301 0.205 RESID 55 (E): CA 54.283 54.283 56.841 -2.558 RESID 55 (E): CB 29.682 29.682 29.664 0.018 RESID 55 (E): H 8.580 8.580 8.851 -0.271 RESID 56 (T): N 105.122 105.122 113.423 -8.301 RESID 56 (T): HA 4.832 4.832 4.676 0.156 RESID 56 (T): CA 55.381 55.381 61.002 -5.621 RESID 56 (T): CB 70.771 70.771 69.796 0.975 RESID 56 (T): H 7.367 7.367 7.865 -0.498 RESID 57 (L): N 122.564 122.564 126.412 -3.848 RESID 57 (L): HA 4.432 4.432 3.899 0.533 RESID 57 (L): CA 55.409 55.409 57.543 -2.134 RESID 57 (L): CB 37.861 37.861 41.950 -4.089 RESID 57 (L): H 9.222 9.222 9.003 0.219 RESID 58 (D): N 119.366 119.366 118.524 0.842 RESID 58 (D): CA 58.280 58.280 57.623 0.657 RESID 58 (D): CB 37.357 37.357 40.227 -2.870 RESID 58 (D): H 8.570 8.570 8.422 0.148 RESID 59 (Q): N 118.241 118.241 119.878 -1.637 RESID 59 (Q): HA 4.032 4.032 4.036 -0.004 RESID 59 (Q): CA 55.917 55.917 58.792 -2.875 RESID 59 (Q): CB 26.074 26.074 28.764 -2.690 RESID 59 (Q): H 7.823 7.823 7.627 0.196 RESID 60 (L): N 121.691 121.691 120.623 1.068 RESID 60 (L): HA 4.079 4.079 3.969 0.110 RESID 60 (L): CA 55.271 55.271 58.179 -2.908 RESID 60 (L): CB 47.637 47.637 41.895 5.742 RESID 60 (L): H 8.187 8.187 8.062 0.125 RESID 61 (R): N 117.960 117.960 119.175 -1.215 RESID 61 (R): HA 4.066 4.066 3.951 0.115 RESID 61 (R): CA 56.182 56.182 59.458 -3.276 RESID 61 (R): CB 28.916 28.916 29.945 -1.028 RESID 61 (R): H 9.133 9.133 8.019 1.114 RESID 62 (L): N 118.408 118.408 119.684 -1.276 RESID 62 (L): HA 4.026 4.026 4.145 -0.119 RESID 62 (L): CA 56.080 56.080 57.649 -1.569 RESID 62 (L): CB 38.364 38.364 41.396 -3.032 RESID 62 (L): H 7.817 7.817 7.784 0.033 RESID 63 (V): N 119.177 119.177 120.391 -1.214 RESID 63 (V): HA 3.537 3.537 3.550 -0.013 RESID 63 (V): CA 64.501 64.501 67.033 -2.532 RESID 63 (V): CB 28.884 28.884 31.817 -2.933 RESID 63 (V): H 7.368 7.368 7.647 -0.279 RESID 64 (I): N 119.068 119.068 120.754 -1.686 RESID 64 (I): HA 3.540 3.540 3.597 -0.057 RESID 64 (I): CA 64.481 64.481 65.955 -1.474 RESID 64 (I): CB 34.712 34.712 37.550 -2.838 RESID 64 (I): H 8.320 8.320 7.959 0.361 RESID 65 (C): N 119.131 119.131 118.592 0.539 RESID 65 (C): HA 4.330 4.330 4.027 0.303 RESID 65 (C): CA 60.908 60.908 64.316 -3.408 RESID 65 (C): CB 23.892 23.892 26.413 -2.521 RESID 65 (C): H 9.076 9.076 7.854 1.222 RESID 66 (D): N 120.537 120.537 120.235 0.302 RESID 66 (D): HA 4.312 4.312 4.356 -0.044 RESID 66 (D): CA 57.764 57.764 57.410 0.354 RESID 66 (D): CB 38.185 38.185 40.792 -2.607 RESID 66 (D): H 8.512 8.512 8.274 0.238 RESID 67 (L): N 119.364 119.364 121.007 -1.643 RESID 67 (L): HA 3.970 3.970 3.960 0.010 RESID 67 (L): CA 56.986 56.986 58.249 -1.263 RESID 67 (L): CB 32.746 32.746 41.777 -9.031 RESID 67 (L): H 8.971 8.971 8.052 0.919 RESID 69 (E): HA 4.429 4.429 4.100 0.329 RESID 69 (E): CA 55.765 55.765 59.399 -3.634 RESID 69 (E): CB 29.801 29.801 29.416 0.385 RESID 70 (R): N 122.186 122.186 119.689 2.497 RESID 70 (R): HA 4.486 4.486 3.985 0.501 RESID 70 (R): CA 52.533 52.533 59.773 -7.239 RESID 70 (R): CB 30.341 30.341 30.337 0.004 RESID 70 (R): H 8.345 8.345 8.401 -0.056 RESID 71 (R): N 121.616 121.616 117.873 3.743 RESID 71 (R): HA 2.624 2.624 4.065 -1.441 RESID 71 (R): CA 54.179 54.179 58.652 -4.473 RESID 71 (R): CB 30.007 30.007 29.510 0.497 RESID 71 (R): H 8.480 8.480 8.575 -0.095 RESID 73 (K): HA 4.072 4.072 4.059 0.013 RESID 73 (K): CA 55.976 55.976 58.956 -2.980 RESID 73 (K): CB 30.752 30.752 32.520 -1.768 RESID 74 (F): N 115.001 115.001 117.213 -2.212 RESID 74 (F): HA 4.822 4.822 4.336 0.486 RESID 74 (F): CA 55.121 55.121 59.288 -4.167 RESID 74 (F): CB 37.587 37.587 40.770 -3.183 RESID 74 (F): H 8.530 8.530 7.773 0.757 RESID 75 (G): N 110.366 110.366 106.721 3.645 RESID 75 (G): CA 42.004 42.004 44.762 -2.758 RESID 75 (G): H 7.799 7.799 7.751 0.048 RESID 76 (S): N 113.283 113.283 114.785 -1.502 RESID 76 (S): HA 4.523 4.523 4.666 -0.143 RESID 76 (S): CA 54.361 54.361 58.227 -3.866 RESID 76 (S): CB 61.887 61.887 63.918 -2.031 RESID 76 (S): H 8.417 8.417 8.308 0.109 RESID 77 (S): N 114.950 114.950 115.280 -0.330 RESID 77 (S): HA 4.535 4.535 4.551 -0.016 RESID 77 (S): CA 53.833 53.833 57.632 -3.799 RESID 77 (S): CB 63.488 63.488 65.433 -1.945 RESID 77 (S): H 8.428 8.428 7.870 0.558 RESID 78 (K): N 122.032 122.032 123.893 -1.861 RESID 78 (K): HA 4.675 4.675 3.989 0.686 RESID 78 (K): CA 54.127 54.127 59.568 -5.441 RESID 78 (K): CB 29.235 29.235 32.313 -3.079 RESID 78 (K): H 9.044 9.044 8.890 0.154 RESID 79 (E): N 118.232 118.232 118.678 -0.446 RESID 79 (E): HA 4.292 4.292 4.149 0.143 RESID 79 (E): CA 58.104 58.104 59.989 -1.885 RESID 79 (E): CB 26.846 26.846 29.603 -2.757 RESID 79 (E): H 8.795 8.795 7.988 0.807 RESID 80 (I): N 120.491 120.491 120.872 -0.381 RESID 80 (I): HA 3.729 3.729 3.739 -0.010 RESID 80 (I): CA 62.466 62.466 65.815 -3.349 RESID 80 (I): CB 36.109 36.109 37.924 -1.815 RESID 80 (I): H 7.892 7.892 7.763 0.129 RESID 81 (D): N 120.491 120.491 120.451 0.040 RESID 81 (D): HA 4.306 4.306 4.350 -0.044 RESID 81 (D): CA 55.374 55.374 57.888 -2.514 RESID 81 (D): CB 37.376 37.376 40.978 -3.602 RESID 81 (D): H 8.424 8.424 8.407 0.017 RESID 82 (M): N 118.588 118.588 118.058 0.530 RESID 82 (M): HA 4.610 4.610 4.293 0.317 RESID 82 (M): CA 54.472 54.472 58.962 -4.490 RESID 82 (M): CB 29.557 29.557 32.738 -3.181 RESID 82 (M): H 8.215 8.215 7.878 0.337 RESID 83 (A): N 127.525 127.525 124.257 3.268 RESID 83 (A): HA 4.099 4.099 4.164 -0.065 RESID 83 (A): CA 53.908 53.908 55.192 -1.284 RESID 83 (A): CB 14.810 14.810 18.285 -3.475 RESID 83 (A): H 10.165 10.165 7.924 2.241 RESID 84 (I): N 115.968 115.968 118.339 -2.371 RESID 84 (I): HA 3.534 3.534 3.835 -0.301 RESID 84 (I): CA 64.377 64.377 63.505 0.872 RESID 84 (I): CB 35.417 35.417 36.636 -1.219 RESID 84 (I): H 8.437 8.437 7.980 0.457 RESID 85 (V): N 117.106 117.106 119.478 -2.372 RESID 85 (V): HA 4.045 4.045 3.706 0.339 RESID 85 (V): CA 55.925 55.925 66.594 -10.669 RESID 85 (V): CB 29.185 29.185 30.784 -1.599 RESID 85 (V): H 7.835 7.835 8.063 -0.228 RESID 86 (T): N 116.673 116.673 114.759 1.914 RESID 86 (T): HA 4.181 4.181 4.166 0.015 RESID 86 (T): CA 59.627 59.627 65.974 -6.347 RESID 86 (T): CB 65.856 65.856 68.262 -2.406 RESID 86 (T): H 8.254 8.254 8.525 -0.271 RESID 87 (L): N 121.447 121.447 122.048 -0.601 RESID 87 (L): HA 4.582 4.582 4.124 0.458 RESID 87 (L): CA 56.856 56.856 57.962 -1.106 RESID 87 (L): CB 31.825 31.825 41.177 -9.352 RESID 87 (L): H 7.913 7.913 7.927 -0.014 RESID 88 (K): N 119.505 119.505 119.996 -0.491 RESID 88 (K): HA 4.141 4.141 3.843 0.298 RESID 88 (K): CA 56.070 56.070 59.940 -3.870 RESID 88 (K): CB 29.887 29.887 32.563 -2.676 RESID 88 (K): H 7.970 7.970 7.699 0.271 RESID 89 (V): N 119.366 119.366 118.026 1.340 RESID 89 (V): HA 3.820 3.820 3.710 0.110 RESID 89 (V): CA 56.956 56.956 65.682 -8.726 RESID 89 (V): H 8.082 8.082 8.018 0.064 RESID 90 (F): N 119.366 119.366 120.556 -1.190 RESID 90 (F): HA 4.424 4.424 4.042 0.382 RESID 90 (F): CA 55.151 55.151 58.845 -3.694 RESID 90 (F): CB 35.630 35.630 38.531 -2.901 RESID 90 (F): H 8.104 8.104 8.468 -0.364 RESID 91 (A): N 118.916 118.916 122.283 -3.367 RESID 91 (A): HA 4.516 4.516 3.634 0.882 RESID 91 (A): CA 54.412 54.412 54.908 -0.496 RESID 91 (A): CB 15.890 15.890 17.935 -2.045 RESID 91 (A): H 8.187 8.187 7.060 1.127 RESID 92 (V): N 113.741 113.741 118.721 -4.980 RESID 92 (V): HA 3.587 3.587 3.634 -0.047 RESID 92 (V): CA 63.579 63.579 66.935 -3.356 RESID 92 (V): CB 30.792 30.792 31.649 -0.857 RESID 92 (V): H 8.196 8.196 8.023 0.173 RESID 93 (A): N 119.366 119.366 120.456 -1.090 RESID 93 (A): HA 4.694 4.694 4.214 0.480 RESID 93 (A): CA 50.281 50.281 54.662 -4.381 RESID 93 (A): CB 16.715 16.715 18.056 -1.341 RESID 93 (A): H 8.564 8.564 7.845 0.719 RESID 94 (G): N 104.958 104.958 107.540 -2.582 RESID 94 (G): CA 43.924 43.924 45.922 -1.998 RESID 94 (G): H 6.940 6.940 7.321 -0.381 RESID 95 (L): N 120.679 120.679 121.300 -0.621 RESID 95 (L): HA 4.005 4.005 4.094 -0.089 RESID 95 (L): CA 54.404 54.404 57.021 -2.617 RESID 95 (L): CB 38.225 38.225 41.182 -2.957 RESID 95 (L): H 7.724 7.724 7.935 -0.211 RESID 96 (L): N 115.261 115.261 117.242 -1.981 RESID 96 (L): HA 4.275 4.275 4.290 -0.015 RESID 96 (L): CA 52.270 52.270 55.003 -2.733 RESID 96 (L): CB 38.686 38.686 42.378 -3.692 RESID 96 (L): H 7.723 7.723 7.695 0.028 RESID 97 (N): N 112.672 112.672 113.848 -1.176 RESID 97 (N): HA 4.241 4.241 4.446 -0.205 RESID 97 (N): CA 51.200 51.200 54.459 -3.259 RESID 97 (N): CB 34.445 34.445 36.566 -2.120 RESID 97 (N): H 6.694 6.694 7.393 -0.699 RESID 98 (M): N 115.968 115.968 117.313 -1.345 RESID 98 (M): HA 4.614 4.614 4.310 0.304 RESID 98 (M): CA 51.685 51.685 57.026 -5.341 RESID 98 (M): CB 29.808 29.808 33.335 -3.527 RESID 98 (M): H 8.168 8.168 7.847 0.321 RESID 99 (T): N 118.683 118.683 109.728 8.955 RESID 99 (T): HA 4.184 4.184 4.552 -0.368 RESID 99 (T): CA 59.813 59.813 60.826 -1.013 RESID 99 (T): CB 65.438 65.438 68.773 -3.335 RESID 99 (T): H 8.562 8.562 8.149 0.413 RESID 100 (V): HA 4.119 4.119 4.187 -0.068 RESID 100 (V): CA 56.702 56.702 61.391 -4.689 RESID 100 (V): H 8.392 8.392 7.737 0.655 RESID 101 (S): N 121.736 121.736 116.026 5.710 RESID 101 (S): HA 4.645 4.645 5.083 -0.438 RESID 101 (S): CA 56.852 56.852 58.831 -1.979 RESID 101 (S): CB 61.739 61.739 64.745 -3.006 RESID 101 (S): H 8.079 8.079 8.597 -0.518 RESID 102 (T): N 110.147 110.147 111.857 -1.710 RESID 102 (T): HA 5.450 5.450 5.032 0.418 RESID 102 (T): CA 56.522 56.522 60.751 -4.229 RESID 102 (T): CB 71.007 71.007 71.719 -0.712 RESID 102 (T): H 7.276 7.276 7.434 -0.158 RESID 103 (A): N 124.013 124.013 127.205 -3.192 RESID 103 (A): HA 3.954 3.954 4.003 -0.049 RESID 103 (A): CA 52.278 52.278 55.652 -3.374 RESID 103 (A): CB 15.684 15.684 18.587 -2.903 RESID 103 (A): H 8.433 8.433 8.457 -0.024 RESID 104 (A): N 119.649 119.649 120.993 -1.344 RESID 104 (A): HA 4.286 4.286 3.984 0.302 RESID 104 (A): CA 52.302 52.302 54.688 -2.386 RESID 104 (A): CB 16.520 16.520 18.167 -1.647 RESID 104 (A): H 8.474 8.474 8.154 0.320 RESID 105 (A): N 120.587 120.587 120.754 -0.167 RESID 105 (A): HA 4.264 4.264 4.010 0.254 RESID 105 (A): CA 52.198 52.198 54.860 -2.662 RESID 105 (A): CB 15.745 15.745 18.248 -2.503 RESID 105 (A): H 8.050 8.050 7.824 0.226 RESID 106 (A): N 121.752 121.752 121.316 0.436 RESID 106 (A): HA 3.267 3.267 3.949 -0.682 RESID 106 (A): CA 51.511 51.511 55.377 -3.865 RESID 106 (A): CB 16.048 16.048 18.207 -2.159 RESID 106 (A): H 8.071 8.071 7.811 0.260 RESID 107 (E): N 119.133 119.133 118.606 0.527 RESID 107 (E): HA 3.859 3.859 4.007 -0.148 RESID 107 (E): CA 57.335 57.335 59.372 -2.037 RESID 107 (E): CB 27.109 27.109 29.829 -2.720 RESID 107 (E): H 8.711 8.711 7.920 0.791 RESID 108 (N): N 118.306 118.306 119.057 -0.751 RESID 108 (N): HA 4.601 4.601 4.492 0.109 RESID 108 (N): CA 53.971 53.971 56.042 -2.071 RESID 108 (N): CB 35.452 35.452 38.282 -2.830 RESID 108 (N): H 8.045 8.045 8.465 -0.420 RESID 109 (M): N 120.038 120.038 119.522 0.516 RESID 109 (M): HA 4.305 4.305 4.238 0.067 RESID 109 (M): CA 55.602 55.602 58.168 -2.566 RESID 109 (M): CB 29.771 29.771 32.001 -2.230 RESID 109 (M): H 8.401 8.401 7.950 0.451 RESID 110 (Y): N 121.616 121.616 120.328 1.288 RESID 110 (Y): HA 3.663 3.663 4.063 -0.400 RESID 110 (Y): CA 58.925 58.925 62.028 -3.103 RESID 110 (Y): CB 35.926 35.926 38.190 -2.264 RESID 110 (Y): H 8.651 8.651 8.278 0.373 RESID 111 (S): N 110.621 110.621 114.891 -4.270 RESID 111 (S): HA 4.540 4.540 4.177 0.363 RESID 111 (S): CA 58.395 58.395 61.378 -2.983 RESID 111 (S): CB 60.600 60.600 63.296 -2.696 RESID 111 (S): H 7.394 7.394 8.309 -0.915 RESID 112 (Q): N 125.643 125.643 121.102 4.541 RESID 112 (Q): HA 4.059 4.059 4.085 -0.026 RESID 112 (Q): CA 56.083 56.083 58.149 -2.066 RESID 112 (Q): CB 25.645 25.645 28.505 -2.860 RESID 112 (Q): H 8.774 8.774 7.978 0.796 RESID 113 (M): N 114.866 114.866 116.654 -1.788 RESID 113 (M): HA 4.275 4.275 4.429 -0.154 RESID 113 (M): CA 53.246 53.246 55.763 -2.517 RESID 113 (M): CB 31.365 31.365 33.681 -2.316 RESID 113 (M): H 8.070 8.070 8.159 -0.089 RESID 114 (G): N 107.252 107.252 106.604 0.648 RESID 114 (G): CA 42.960 42.960 45.245 -2.284 RESID 114 (G): H 8.012 8.012 7.733 0.279 RESID 115 (L): N 114.939 114.939 119.008 -4.069 RESID 115 (L): HA 3.875 3.875 4.136 -0.261 RESID 115 (L): CA 53.209 53.209 55.112 -1.903 RESID 115 (L): CB 35.458 35.458 41.500 -6.042 RESID 115 (L): H 7.447 7.447 7.872 -0.425 RESID 116 (D): N 116.423 116.423 118.427 -2.004 RESID 116 (D): HA 4.670 4.670 4.628 0.042 RESID 116 (D): CA 52.303 52.303 55.435 -3.132 RESID 116 (D): CB 37.319 37.319 41.907 -4.588 RESID 116 (D): H 8.518 8.518 7.666 0.852 RESID 117 (T): N 113.582 113.582 110.909 2.673 RESID 117 (T): HA 4.194 4.194 4.384 -0.190 RESID 117 (T): CA 58.925 58.925 63.193 -4.268 RESID 117 (T): CB 67.320 67.320 69.982 -2.662 RESID 117 (T): H 7.240 7.240 8.292 -1.052 RESID 118 (R): N 126.068 126.068 125.086 0.982 RESID 118 (R): HA 4.566 4.566 4.862 -0.296 RESID 118 (R): CA 52.343 52.343 53.092 -0.749 RESID 118 (R): CB 33.708 33.708 30.626 3.082 RESID 118 (R): H 8.711 8.711 8.186 0.525 RESID 119 (P): HA 2.078 2.078 5.065 -2.987 RESID 119 (P): CA 60.043 60.043 62.531 -2.488 RESID 120 (S): N 116.251 116.251 113.954 2.297 RESID 120 (S): HA 4.385 4.385 4.822 -0.437 RESID 120 (S): CA 55.352 55.352 57.698 -2.346 RESID 120 (S): CB 61.037 61.037 65.230 -4.193 RESID 120 (S): H 8.385 8.385 8.310 0.075 RESID 121 (M): N 123.171 123.171 121.544 1.627 RESID 121 (M): HA 4.289 4.289 4.625 -0.336 RESID 121 (M): CA 53.282 53.282 55.601 -2.319 RESID 121 (M): CB 30.755 30.755 33.730 -2.975 RESID 121 (M): H 8.297 8.297 8.619 -0.322 RESID 122 (K): HA 4.258 4.258 4.124 0.134 RESID 122 (K): CA 53.669 53.669 57.639 -3.970 RESID 123 (E): N 122.135 122.135 117.112 5.023 RESID 123 (E): CA 47.903 47.903 57.069 -9.166 RESID 123 (E): CB 30.404 30.404 29.866 0.538 RESID 123 (E): H 8.505 8.505 7.816 0.689 RESID 124 (A): N 125.340 125.340 123.075 2.265 RESID 124 (A): HA 4.331 4.331 4.438 -0.107 RESID 124 (A): CA 49.833 49.833 52.133 -2.300 RESID 124 (A): CB 16.665 16.665 20.409 -3.744 RESID 124 (A): H 8.422 8.422 8.173 0.249 RESID 125 (G): N 108.426 108.426 110.065 -1.639 RESID 125 (G): CA 42.741 42.741 45.504 -2.763 RESID 125 (G): H 8.401 8.401 9.562 -1.161 RESID 126 (G): N 109.792 109.792 109.384 0.408 RESID 126 (G): CA 42.247 42.247 45.237 -2.990 RESID 126 (G): H 8.515 8.515 8.066 0.449 RESID 127 (K): N 120.366 120.366 119.766 0.600 RESID 127 (K): HA 4.321 4.321 4.488 -0.167 RESID 127 (K): CA 53.544 53.544 55.442 -1.898 RESID 127 (K): CB 30.352 30.352 33.916 -3.563 RESID 127 (K): H 8.244 8.244 8.562 -0.318 RESID 128 (E): N 122.270 122.270 122.018 0.252 RESID 128 (E): CA 56.044 56.044 56.471 -0.427 RESID 128 (E): H 8.559 8.559 8.438 0.121 RESID 129 (E): N 122.282 122.282 124.372 -2.090 RESID 129 (E): CA 56.536 56.536 55.696 0.840 RESID 129 (E): CB 30.189 30.189 31.744 -1.555 RESID 129 (E): H 8.027 8.027 8.323 -0.296 RESID 130 (G): N 110.258 110.258 110.689 -0.431 RESID 130 (G): CA 41.661 41.661 43.841 -2.180 RESID 130 (G): H 10.190 10.190 8.481 1.709 RESID 132 (P): HA 4.379 4.379 4.260 0.119 RESID 132 (P): CA 60.469 60.469 63.896 -3.427 RESID 132 (P): CB 29.231 29.231 32.146 -2.915 RESID 133 (Q): N 119.932 119.932 118.101 1.831 RESID 133 (Q): HA 4.319 4.319 4.038 0.281 RESID 133 (Q): CA 53.249 53.249 55.527 -2.278 RESID 133 (Q): CB 29.655 29.655 27.810 1.845 RESID 133 (Q): H 8.478 8.478 8.336 0.142 RESID 134 (A): N 124.828 124.828 124.175 0.653 RESID 134 (A): HA 4.249 4.249 4.338 -0.089 RESID 134 (A): CA 49.692 49.692 51.282 -1.590 RESID 134 (A): CB 16.024 16.024 20.955 -4.931 RESID 134 (A): H 8.263 8.263 7.727 0.536 N HA C CA CB H RESID 4 (G): 7.691 ----- ----- -1.949 ----- -0.241 RESID 5 (A): 1.504 -0.462 ----- -2.048 -3.817 0.294 RESID 6 (S): 0.398 -0.540 ----- -2.612 -3.681 -0.303 RESID 7 (R): -3.904 ----- ----- 0.190 0.330 -0.235 RESID 8 (D): 0.939 -0.326 ----- -1.439 -13.787 -0.810 RESID 9 (W): 0.813 -0.295 ----- -3.676 -1.792 0.454 RESID 10 (K): -1.175 0.598 ----- -0.753 -4.296 -0.195 RESID 11 (M): 1.338 0.451 ----- -5.235 ----- -0.047 RESID 12 (A): 0.159 0.194 ----- 4.896 -0.440 0.184 RESID 13 (I): -1.645 ----- ----- 1.744 -7.847 0.723 RESID 15 (R): ----- ----- ----- 1.484 ----- ----- RESID 16 (C): -1.925 -0.121 ----- -1.928 1.810 -0.179 RESID 17 (S): -2.011 0.486 ----- -2.813 -2.260 -0.499 RESID 18 (N): -3.281 0.129 ----- -2.812 -1.629 -0.173 RESID 19 (V): 2.507 -1.055 ----- -1.067 -6.373 -0.001 RESID 20 (A): 1.267 -0.205 -8.472 -0.242 -4.367 0.096 RESID 21 (V): 0.969 -0.009 ----- -2.253 -1.983 -0.283 RESID 22 (G): 4.462 ----- ----- -2.826 ----- 0.661 RESID 23 (V): 1.158 0.091 ----- -4.838 -1.582 -0.309 RESID 24 (G): 5.435 ----- ----- -1.868 ----- 1.024 RESID 25 (G): 1.256 ----- ----- -3.063 ----- 0.489 RESID 26 (K): ----- 0.339 ----- -4.387 ----- ----- RESID 27 (S): ----- 0.495 ----- -1.170 1.254 0.105 RESID 28 (K): -0.421 -0.050 ----- 1.013 2.062 0.133 RESID 29 (K): 2.443 -0.301 ----- -1.468 -2.165 1.199 RESID 30 (F): -0.524 -0.576 ----- 2.084 -3.150 -0.094 RESID 31 (G): 1.705 ----- ----- -4.261 ----- 0.752 RESID 32 (E): -0.677 0.140 ----- -1.799 -2.318 0.267 RESID 33 (G): 1.216 ----- ----- -3.146 ----- 0.176 RESID 34 (N): -2.689 -0.467 ----- -1.941 -1.860 -0.243 RESID 35 (F): -2.225 0.111 ----- -2.100 -2.391 -1.414 RESID 36 (R): -1.572 -0.358 ----- -1.407 3.946 0.435 RESID 37 (W): -2.369 -0.045 ----- -2.312 -1.784 0.075 RESID 38 (A): -2.551 0.704 ----- -2.204 -2.124 0.328 RESID 39 (I): -4.566 0.664 ----- -8.384 -4.934 0.028 RESID 40 (R): 0.980 0.195 ----- -2.425 0.080 -0.090 RESID 41 (M): ----- 0.501 ----- -5.061 -2.010 ----- RESID 42 (A): 3.050 0.474 ----- -1.816 -1.438 0.860 RESID 43 (N): 2.743 0.230 ----- -5.418 -2.890 0.435 RESID 44 (V): -0.084 -0.231 ----- -1.485 -3.152 0.763 RESID 45 (S): -2.445 0.189 ----- -2.896 -1.888 -0.481 RESID 46 (T): -5.605 -0.007 ----- -2.715 -2.037 0.046 RESID 47 (G): -0.546 ----- ----- -1.464 ----- -0.124 RESID 48 (R): -0.168 -0.042 ----- -3.381 -0.182 -0.195 RESID 49 (E): 1.392 0.261 ----- -2.623 -0.486 0.020 RESID 50 (P): ----- ----- ----- 2.090 ----- ----- RESID 51 (G): -5.699 ----- ----- -2.973 ----- 0.079 RESID 52 (D): -0.947 -0.301 ----- -2.704 -5.943 -1.004 RESID 53 (I): 12.618 -0.087 ----- -3.260 -4.807 0.191 RESID 54 (P): ----- -0.167 ----- -2.833 -3.603 ----- RESID 55 (E): 1.060 0.205 ----- -2.558 0.018 -0.271 RESID 56 (T): -8.301 0.156 ----- -5.621 0.975 -0.498 RESID 57 (L): -3.848 0.533 ----- -2.134 -4.089 0.219 RESID 58 (D): 0.842 ----- ----- 0.657 -2.870 0.148 RESID 59 (Q): -1.637 -0.004 ----- -2.875 -2.690 0.196 RESID 60 (L): 1.068 0.110 ----- -2.908 5.742 0.125 RESID 61 (R): -1.215 0.115 ----- -3.276 -1.028 1.114 RESID 62 (L): -1.276 -0.119 ----- -1.569 -3.032 0.033 RESID 63 (V): -1.214 -0.013 ----- -2.532 -2.933 -0.279 RESID 64 (I): -1.686 -0.057 ----- -1.474 -2.838 0.361 RESID 65 (C): 0.539 0.303 ----- -3.408 -2.521 1.222 RESID 66 (D): 0.302 -0.044 ----- 0.354 -2.607 0.238 RESID 67 (L): -1.643 0.010 ----- -1.263 -9.031 0.919 RESID 69 (E): ----- 0.329 ----- -3.634 0.385 ----- RESID 70 (R): 2.497 0.501 ----- -7.239 0.004 -0.056 RESID 71 (R): 3.743 -1.441 ----- -4.473 0.497 -0.095 RESID 73 (K): ----- 0.013 ----- -2.980 -1.768 ----- RESID 74 (F): -2.212 0.486 ----- -4.167 -3.183 0.757 RESID 75 (G): 3.645 ----- ----- -2.758 ----- 0.048 RESID 76 (S): -1.502 -0.143 ----- -3.866 -2.031 0.109 RESID 77 (S): -0.330 -0.016 ----- -3.799 -1.945 0.558 RESID 78 (K): -1.861 0.686 ----- -5.441 -3.079 0.154 RESID 79 (E): -0.446 0.143 ----- -1.885 -2.757 0.807 RESID 80 (I): -0.381 -0.010 ----- -3.349 -1.815 0.129 RESID 81 (D): 0.040 -0.044 ----- -2.514 -3.602 0.017 RESID 82 (M): 0.530 0.317 ----- -4.490 -3.181 0.337 RESID 83 (A): 3.268 -0.065 ----- -1.284 -3.475 2.241 RESID 84 (I): -2.371 -0.301 ----- 0.872 -1.219 0.457 RESID 85 (V): -2.372 0.339 ----- -10.669 -1.599 -0.228 RESID 86 (T): 1.914 0.015 ----- -6.347 -2.406 -0.271 RESID 87 (L): -0.601 0.458 ----- -1.106 -9.352 -0.014 RESID 88 (K): -0.491 0.298 ----- -3.870 -2.676 0.271 RESID 89 (V): 1.340 0.110 ----- -8.726 ----- 0.064 RESID 90 (F): -1.190 0.382 ----- -3.694 -2.901 -0.364 RESID 91 (A): -3.367 0.882 ----- -0.496 -2.045 1.127 RESID 92 (V): -4.980 -0.047 ----- -3.356 -0.857 0.173 RESID 93 (A): -1.090 0.480 ----- -4.381 -1.341 0.719 RESID 94 (G): -2.582 ----- ----- -1.998 ----- -0.381 RESID 95 (L): -0.621 -0.089 ----- -2.617 -2.957 -0.211 RESID 96 (L): -1.981 -0.015 ----- -2.733 -3.692 0.028 RESID 97 (N): -1.176 -0.205 ----- -3.259 -2.120 -0.699 RESID 98 (M): -1.345 0.304 ----- -5.341 -3.527 0.321 RESID 99 (T): 8.955 -0.368 ----- -1.013 -3.335 0.413 RESID 100 (V): ----- -0.068 ----- -4.689 ----- 0.655 RESID 101 (S): 5.710 -0.438 ----- -1.979 -3.006 -0.518 RESID 102 (T): -1.710 0.418 ----- -4.229 -0.712 -0.158 RESID 103 (A): -3.192 -0.049 ----- -3.374 -2.903 -0.024 RESID 104 (A): -1.344 0.302 ----- -2.386 -1.647 0.320 RESID 105 (A): -0.167 0.254 ----- -2.662 -2.503 0.226 RESID 106 (A): 0.436 -0.682 ----- -3.865 -2.159 0.260 RESID 107 (E): 0.527 -0.148 ----- -2.037 -2.720 0.791 RESID 108 (N): -0.751 0.109 ----- -2.071 -2.830 -0.420 RESID 109 (M): 0.516 0.067 ----- -2.566 -2.230 0.451 RESID 110 (Y): 1.288 -0.400 ----- -3.103 -2.264 0.373 RESID 111 (S): -4.270 0.363 ----- -2.983 -2.696 -0.915 RESID 112 (Q): 4.541 -0.026 ----- -2.066 -2.860 0.796 RESID 113 (M): -1.788 -0.154 ----- -2.517 -2.316 -0.089 RESID 114 (G): 0.648 ----- ----- -2.284 ----- 0.279 RESID 115 (L): -4.069 -0.261 ----- -1.903 -6.042 -0.425 RESID 116 (D): -2.004 0.042 ----- -3.132 -4.588 0.852 RESID 117 (T): 2.673 -0.190 ----- -4.268 -2.662 -1.052 RESID 118 (R): 0.982 -0.296 ----- -0.749 3.082 0.525 RESID 119 (P): ----- -2.987 ----- -2.488 ----- ----- RESID 120 (S): 2.297 -0.437 ----- -2.346 -4.193 0.075 RESID 121 (M): 1.627 -0.336 ----- -2.319 -2.975 -0.322 RESID 122 (K): ----- 0.134 ----- -3.970 ----- ----- RESID 123 (E): 5.023 ----- ----- -9.166 0.538 0.689 RESID 124 (A): 2.265 -0.107 ----- -2.300 -3.744 0.249 RESID 125 (G): -1.639 ----- ----- -2.763 ----- -1.161 RESID 126 (G): 0.408 ----- ----- -2.990 ----- 0.449 RESID 127 (K): 0.600 -0.167 ----- -1.898 -3.563 -0.318 RESID 128 (E): 0.252 ----- ----- -0.427 ----- 0.121 RESID 129 (E): -2.090 ----- ----- 0.840 -1.555 -0.296 RESID 130 (G): -0.431 ----- ----- -2.180 ----- 1.709 RESID 132 (P): ----- 0.119 ----- -3.427 -2.915 ----- RESID 133 (Q): 1.831 0.281 ----- -2.278 1.845 0.142 RESID 134 (A): 0.653 -0.089 ----- -1.590 -4.931 0.536 DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 116 Average Difference: 0.032 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 106 Average Difference: -0.002 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 8.472 ppm Count: 1 Average Difference: 8.472 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.371 ppm Count: 128 Average Difference: 2.636 +/- 2.108 ppm DATA CS_STAT_INFO CB RMS: 3.449 ppm Count: 105 Average Difference: 2.392 +/- 2.497 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 118 Average Difference: -0.143 +/- 0.546 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 119.183 0.183 RESID 3 (N): HA 4.583 4.583 4.517 0.066 RESID 3 (N): CA 51.391 51.391 53.432 -2.041 RESID 3 (N): CB 35.712 35.712 38.378 -2.666 RESID 3 (N): H 8.596 8.596 8.609 -0.013 RESID 4 (G): N 112.829 112.829 108.980 3.849 RESID 4 (G): CA 42.702 42.702 44.992 -2.290 RESID 4 (G): H 8.073 8.073 8.338 -0.265 RESID 5 (A): N 123.630 123.630 122.892 0.738 RESID 5 (A): HA 4.403 4.403 4.686 -0.283 RESID 5 (A): CA 49.640 49.640 52.423 -2.783 RESID 5 (A): CB 16.414 16.414 19.749 -3.335 RESID 5 (A): H 8.008 8.008 8.205 -0.197 RESID 6 (S): N 114.866 114.866 114.804 0.062 RESID 6 (S): HA 4.270 4.270 4.381 -0.111 RESID 6 (S): CA 56.023 56.023 58.295 -2.272 RESID 6 (S): CB 60.936 60.936 62.961 -2.025 RESID 6 (S): H 8.293 8.293 8.396 -0.103 RESID 7 (R): N 119.250 119.250 121.684 -2.434 RESID 7 (R): CA 59.506 59.506 58.685 0.821 RESID 7 (R): CB 30.422 30.422 30.121 0.301 RESID 7 (R): H 8.305 8.305 8.689 -0.384 RESID 8 (D): N 119.662 119.662 119.677 -0.015 RESID 8 (D): HA 4.153 4.153 4.465 -0.312 RESID 8 (D): CA 56.554 56.554 57.827 -1.273 RESID 8 (D): CB 26.501 26.501 40.684 -14.183 RESID 8 (D): H 7.915 7.915 8.788 -0.873 RESID 9 (W): N 121.861 121.861 121.975 -0.114 RESID 9 (W): HA 4.116 4.116 4.510 -0.394 RESID 9 (W): CA 55.962 55.962 59.950 -3.988 RESID 9 (W): CB 28.022 28.022 30.169 -2.147 RESID 9 (W): H 8.222 8.222 7.606 0.616 RESID 10 (K): N 118.681 118.681 120.430 -1.749 RESID 10 (K): HA 4.282 4.282 3.899 0.383 RESID 10 (K): CA 58.899 58.899 59.801 -0.902 RESID 10 (K): CB 28.039 28.039 32.440 -4.401 RESID 10 (K): H 8.003 8.003 8.242 -0.239 RESID 11 (M): N 119.366 119.366 118.298 1.068 RESID 11 (M): HA 4.559 4.559 4.167 0.392 RESID 11 (M): CA 53.485 53.485 58.215 -4.730 RESID 11 (M): H 8.041 8.041 8.333 -0.292 RESID 12 (A): N 122.650 122.650 122.616 0.034 RESID 12 (A): HA 4.209 4.209 4.012 0.197 RESID 12 (A): CA 59.799 59.799 54.928 4.871 RESID 12 (A): CB 17.772 17.772 18.215 -0.443 RESID 12 (A): H 7.904 7.904 7.780 0.124 RESID 13 (I): N 117.322 117.322 117.431 -0.109 RESID 13 (I): CA 64.578 64.578 62.676 1.902 RESID 13 (I): CB 28.903 28.903 36.733 -7.830 RESID 13 (I): H 8.380 8.380 7.834 0.546 RESID 15 (R): CA 59.916 59.916 58.580 1.336 RESID 16 (C): N 116.263 116.263 120.436 -4.173 RESID 16 (C): HA 4.045 4.045 4.263 -0.218 RESID 16 (C): CA 59.784 59.784 61.890 -2.106 RESID 16 (C): CB 28.810 28.810 25.866 2.944 RESID 16 (C): H 7.799 7.799 8.075 -0.276 RESID 17 (S): N 114.606 114.606 116.652 -2.046 RESID 17 (S): HA 4.952 4.952 4.472 0.480 RESID 17 (S): CA 58.171 58.171 61.238 -3.067 RESID 17 (S): CB 60.740 60.740 63.270 -2.530 RESID 17 (S): H 7.830 7.830 8.279 -0.449 RESID 18 (N): N 116.143 116.143 119.311 -3.168 RESID 18 (N): HA 5.008 5.008 4.867 0.141 RESID 18 (N): CA 50.475 50.475 52.691 -2.216 RESID 18 (N): CB 37.289 37.289 38.373 -1.084 RESID 18 (N): H 7.557 7.557 7.938 -0.381 RESID 19 (V): N 121.616 121.616 120.670 0.946 RESID 19 (V): HA 3.499 3.499 4.210 -0.711 RESID 19 (V): CA 59.730 59.730 59.913 -0.183 RESID 19 (V): CB 29.042 29.042 33.633 -4.591 RESID 19 (V): H 7.919 7.919 7.699 0.220 RESID 20 (A): N 129.139 129.139 130.142 -1.003 RESID 20 (A): HA 4.795 4.795 4.818 -0.023 RESID 20 (A): C 169.500 169.500 177.682 -8.182 RESID 20 (A): CA 49.415 49.415 49.560 -0.145 RESID 20 (A): CB 17.716 17.716 21.992 -4.276 RESID 20 (A): H 8.150 8.150 7.923 0.227 RESID 21 (V): N 120.390 120.390 119.841 0.549 RESID 21 (V): HA 3.767 3.767 3.758 0.009 RESID 21 (V): CA 63.578 63.578 65.708 -2.130 RESID 21 (V): CB 29.746 29.746 31.817 -2.071 RESID 21 (V): H 8.319 8.319 8.542 -0.223 RESID 22 (G): N 108.884 108.884 104.094 4.790 RESID 22 (G): CA 41.968 41.968 44.942 -2.974 RESID 22 (G): H 8.221 8.221 7.429 0.792 RESID 23 (V): N 117.439 117.439 118.952 -1.513 RESID 23 (V): HA 4.238 4.238 4.080 0.158 RESID 23 (V): CA 59.088 59.088 63.607 -4.519 RESID 23 (V): CB 30.434 30.434 32.179 -1.745 RESID 23 (V): H 8.003 8.003 8.380 -0.377 RESID 24 (G): N 112.616 112.616 108.562 4.054 RESID 24 (G): CA 42.779 42.779 44.968 -2.189 RESID 24 (G): H 8.716 8.716 7.831 0.885 RESID 25 (G): N 108.753 108.753 109.781 -1.028 RESID 25 (G): CA 42.000 42.000 45.010 -3.010 RESID 25 (G): H 8.286 8.286 8.151 0.135 RESID 26 (K): HA 4.376 4.376 4.013 0.363 RESID 26 (K): CA 53.512 53.512 56.893 -3.381 RESID 27 (S): HA 4.922 4.922 4.398 0.524 RESID 27 (S): CA 56.876 56.876 58.405 -1.529 RESID 27 (S): CB 64.578 64.578 62.615 1.963 RESID 27 (S): H 7.831 7.831 8.618 -0.787 RESID 28 (K): N 122.919 122.919 124.927 -2.008 RESID 28 (K): HA 4.184 4.184 4.482 -0.298 RESID 28 (K): CA 56.539 56.539 55.449 1.090 RESID 28 (K): CB 33.366 33.366 32.877 0.489 RESID 28 (K): H 8.589 8.589 7.744 0.845 RESID 29 (K): N 120.917 120.917 121.630 -0.713 RESID 29 (K): HA 4.383 4.383 4.843 -0.460 RESID 29 (K): CA 53.535 53.535 54.335 -0.800 RESID 29 (K): CB 32.076 32.076 35.234 -3.159 RESID 29 (K): H 8.471 8.471 7.991 0.480 RESID 30 (F): N 119.366 119.366 117.847 1.519 RESID 30 (F): HA 3.858 3.858 4.623 -0.765 RESID 30 (F): CA 58.172 58.172 55.901 2.271 RESID 30 (F): CB 38.242 38.242 40.942 -2.700 RESID 30 (F): H 8.000 8.000 7.980 0.020 RESID 31 (G): N 106.991 106.991 104.797 2.194 RESID 31 (G): CA 40.936 40.936 44.196 -3.260 RESID 31 (G): H 8.404 8.404 7.771 0.633 RESID 32 (E): N 120.491 120.491 120.502 -0.011 RESID 32 (E): HA 4.112 4.112 3.996 0.116 RESID 32 (E): CA 58.171 58.171 60.264 -2.093 RESID 32 (E): CB 27.306 27.306 29.372 -2.066 RESID 32 (E): H 9.168 9.168 8.578 0.590 RESID 33 (G): N 109.241 109.241 105.903 3.338 RESID 33 (G): CA 43.591 43.591 46.866 -3.275 RESID 33 (G): H 8.613 8.613 8.500 0.113 RESID 34 (N): N 118.241 118.241 119.721 -1.480 RESID 34 (N): HA 4.038 4.038 4.380 -0.342 RESID 34 (N): CA 54.463 54.463 56.064 -1.601 RESID 34 (N): CB 36.394 36.394 38.506 -2.112 RESID 34 (N): H 7.897 7.897 7.096 0.801 RESID 35 (F): N 117.116 117.116 118.978 -1.862 RESID 35 (F): HA 4.088 4.088 4.127 -0.039 RESID 35 (F): CA 59.312 59.312 60.748 -1.437 RESID 35 (F): CB 35.828 35.828 37.705 -1.877 RESID 35 (F): H 7.180 7.180 7.390 -0.210 RESID 36 (R): N 117.825 117.825 118.617 -0.792 RESID 36 (R): HA 3.572 3.572 4.031 -0.459 RESID 36 (R): CA 58.242 58.242 59.195 -0.953 RESID 36 (R): CB 33.997 33.997 29.043 4.954 RESID 36 (R): H 8.278 8.278 8.258 0.020 RESID 37 (W): N 118.845 118.845 122.330 -3.485 RESID 37 (W): HA 4.134 4.134 4.248 -0.114 RESID 37 (W): CA 58.900 58.900 61.020 -2.120 RESID 37 (W): CB 27.449 27.449 29.446 -1.997 RESID 37 (W): H 8.106 8.106 7.944 0.162 RESID 38 (A): N 119.609 119.609 122.916 -3.307 RESID 38 (A): HA 4.429 4.429 3.725 0.704 RESID 38 (A): CA 52.894 52.894 54.877 -1.983 RESID 38 (A): CB 16.399 16.399 18.692 -2.293 RESID 38 (A): H 8.332 8.332 8.122 0.210 RESID 39 (I): N 114.866 114.866 119.322 -4.456 RESID 39 (I): HA 4.364 4.364 3.505 0.859 RESID 39 (I): CA 55.584 55.584 66.027 -10.443 RESID 39 (I): CB 31.492 31.492 37.687 -6.195 RESID 39 (I): H 8.161 8.161 8.579 -0.418 RESID 40 (R): N 120.240 120.240 117.756 2.484 RESID 40 (R): HA 4.066 4.066 3.834 0.232 RESID 40 (R): CA 56.639 56.639 59.399 -2.760 RESID 40 (R): CB 29.809 29.809 29.867 -0.058 RESID 40 (R): H 8.446 8.446 8.193 0.253 RESID 41 (M): HA 4.305 4.305 3.898 0.407 RESID 41 (M): CA 53.585 53.585 58.684 -5.099 RESID 41 (M): CB 29.902 29.902 31.953 -2.051 RESID 42 (A): N 122.782 122.782 120.578 2.204 RESID 42 (A): HA 4.548 4.548 3.961 0.587 RESID 42 (A): CA 52.276 52.276 54.924 -2.648 RESID 42 (A): CB 16.860 16.860 18.288 -1.428 RESID 42 (A): H 8.556 8.556 7.802 0.754 RESID 43 (N): N 119.366 119.366 117.038 2.328 RESID 43 (N): HA 4.694 4.694 4.487 0.207 RESID 43 (N): CA 50.337 50.337 55.714 -5.377 RESID 43 (N): CB 35.691 35.691 38.412 -2.721 RESID 43 (N): H 8.613 8.613 8.269 0.344 RESID 44 (V): N 118.466 118.466 119.049 -0.583 RESID 44 (V): HA 3.899 3.899 3.988 -0.089 RESID 44 (V): CA 63.094 63.094 65.666 -2.572 RESID 44 (V): CB 28.921 28.921 31.590 -2.669 RESID 44 (V): H 8.464 8.464 7.870 0.594 RESID 45 (S): N 113.763 113.763 115.872 -2.109 RESID 45 (S): HA 4.328 4.328 4.102 0.226 RESID 45 (S): CA 58.553 58.553 61.909 -3.356 RESID 45 (S): CB 61.343 61.343 63.577 -2.234 RESID 45 (S): H 7.963 7.963 8.029 -0.066 RESID 46 (T): N 106.729 106.729 109.080 -2.351 RESID 46 (T): HA 4.602 4.602 4.599 0.003 RESID 46 (T): CA 58.026 58.026 60.327 -2.301 RESID 46 (T): CB 67.285 67.285 68.105 -0.820 RESID 46 (T): H 7.560 7.560 7.825 -0.265 RESID 47 (G): N 109.384 109.384 109.408 -0.024 RESID 47 (G): CA 43.809 43.809 45.940 -2.131 RESID 47 (G): H 7.539 7.539 7.802 -0.263 RESID 48 (R): N 120.563 120.563 120.182 0.381 RESID 48 (R): HA 4.353 4.353 3.996 0.357 RESID 48 (R): CA 52.339 52.339 56.773 -4.434 RESID 48 (R): CB 29.760 29.760 29.183 0.577 RESID 48 (R): H 8.220 8.220 7.712 0.508 RESID 49 (E): N 122.874 122.874 118.790 4.084 RESID 49 (E): HA 4.322 4.322 4.488 -0.166 RESID 49 (E): CA 54.134 54.134 55.451 -1.317 RESID 49 (E): CB 29.104 29.104 30.237 -1.133 RESID 49 (E): H 8.661 8.661 7.754 0.907 RESID 50 (P): CA 65.894 65.894 63.459 2.435 RESID 51 (G): N 102.859 102.859 108.893 -6.034 RESID 51 (G): CA 42.077 42.077 44.923 -2.846 RESID 51 (G): H 8.368 8.368 8.325 0.043 RESID 52 (D): N 120.491 120.491 119.696 0.795 RESID 52 (D): HA 4.380 4.380 4.540 -0.160 RESID 52 (D): CA 51.681 51.681 54.447 -2.766 RESID 52 (D): CB 37.801 37.801 44.109 -6.308 RESID 52 (D): H 7.204 7.204 7.595 -0.391 RESID 53 (I): N 127.662 127.662 123.486 4.176 RESID 53 (I): HA 4.530 4.530 4.482 0.048 RESID 53 (I): CA 54.127 54.127 58.505 -4.378 RESID 53 (I): CB 35.495 35.495 38.728 -3.233 RESID 53 (I): H 8.255 8.255 8.181 0.074 RESID 54 (P): HA 4.486 4.486 4.496 -0.010 RESID 54 (P): CA 60.119 60.119 62.706 -2.587 RESID 54 (P): CB 28.795 28.795 31.523 -2.728 RESID 55 (E): N 117.116 117.116 124.305 -7.189 RESID 55 (E): HA 4.506 4.506 4.409 0.097 RESID 55 (E): CA 54.283 54.283 55.731 -1.448 RESID 55 (E): CB 29.682 29.682 27.713 1.969 RESID 55 (E): H 8.580 8.580 8.693 -0.113 RESID 56 (T): N 105.122 105.122 111.852 -6.730 RESID 56 (T): HA 4.832 4.832 4.673 0.159 RESID 56 (T): CA 55.381 55.381 59.774 -4.393 RESID 56 (T): CB 70.771 70.771 71.833 -1.062 RESID 56 (T): H 7.367 7.367 7.995 -0.628 RESID 57 (L): N 122.564 122.564 126.466 -3.902 RESID 57 (L): HA 4.432 4.432 3.994 0.438 RESID 57 (L): CA 55.409 55.409 58.119 -2.710 RESID 57 (L): CB 37.861 37.861 40.941 -3.080 RESID 57 (L): H 9.222 9.222 8.999 0.223 RESID 58 (D): N 119.366 119.366 118.404 0.962 RESID 58 (D): CA 58.280 58.280 57.581 0.699 RESID 58 (D): CB 37.357 37.357 40.349 -2.992 RESID 58 (D): H 8.570 8.570 8.448 0.122 RESID 59 (Q): N 118.241 118.241 119.693 -1.452 RESID 59 (Q): HA 4.032 4.032 4.156 -0.124 RESID 59 (Q): CA 55.917 55.917 58.253 -2.336 RESID 59 (Q): CB 26.074 26.074 28.531 -2.457 RESID 59 (Q): H 7.823 7.823 7.668 0.155 RESID 60 (L): N 121.691 121.691 120.670 1.021 RESID 60 (L): HA 4.079 4.079 3.941 0.138 RESID 60 (L): CA 55.271 55.271 58.521 -3.250 RESID 60 (L): CB 47.637 47.637 41.812 5.825 RESID 60 (L): H 8.187 8.187 8.400 -0.213 RESID 61 (R): N 117.960 117.960 119.155 -1.195 RESID 61 (R): HA 4.066 4.066 4.087 -0.021 RESID 61 (R): CA 56.182 56.182 59.483 -3.301 RESID 61 (R): CB 28.916 28.916 30.003 -1.087 RESID 61 (R): H 9.133 9.133 7.960 1.173 RESID 62 (L): N 118.408 118.408 119.582 -1.174 RESID 62 (L): HA 4.026 4.026 4.175 -0.149 RESID 62 (L): CA 56.080 56.080 57.533 -1.453 RESID 62 (L): CB 38.364 38.364 40.929 -2.565 RESID 62 (L): H 7.817 7.817 7.841 -0.024 RESID 63 (V): N 119.177 119.177 121.146 -1.969 RESID 63 (V): HA 3.537 3.537 3.785 -0.248 RESID 63 (V): CA 64.501 64.501 65.518 -1.017 RESID 63 (V): CB 28.884 28.884 31.019 -2.135 RESID 63 (V): H 7.368 7.368 7.779 -0.411 RESID 64 (I): N 119.068 119.068 120.379 -1.311 RESID 64 (I): HA 3.540 3.540 3.616 -0.076 RESID 64 (I): CA 64.481 64.481 65.154 -0.673 RESID 64 (I): CB 34.712 34.712 37.943 -3.231 RESID 64 (I): H 8.320 8.320 7.743 0.577 RESID 65 (C): N 119.131 119.131 118.146 0.985 RESID 65 (C): HA 4.330 4.330 4.007 0.323 RESID 65 (C): CA 60.908 60.908 65.073 -4.165 RESID 65 (C): CB 23.892 23.892 26.579 -2.687 RESID 65 (C): H 9.076 9.076 7.906 1.170 RESID 66 (D): N 120.537 120.537 121.063 -0.526 RESID 66 (D): HA 4.312 4.312 4.431 -0.119 RESID 66 (D): CA 57.764 57.764 57.002 0.762 RESID 66 (D): CB 38.185 38.185 40.799 -2.614 RESID 66 (D): H 8.512 8.512 7.995 0.517 RESID 67 (L): N 119.364 119.364 121.546 -2.182 RESID 67 (L): HA 3.970 3.970 3.974 -0.004 RESID 67 (L): CA 56.986 56.986 58.631 -1.645 RESID 67 (L): CB 32.746 32.746 42.104 -9.358 RESID 67 (L): H 8.971 8.971 8.495 0.476 RESID 69 (E): HA 4.429 4.429 4.099 0.330 RESID 69 (E): CA 55.765 55.765 59.297 -3.532 RESID 69 (E): CB 29.801 29.801 29.575 0.226 RESID 70 (R): N 122.186 122.186 119.605 2.581 RESID 70 (R): HA 4.486 4.486 4.039 0.447 RESID 70 (R): CA 52.533 52.533 59.598 -7.065 RESID 70 (R): CB 30.341 30.341 30.243 0.098 RESID 70 (R): H 8.345 8.345 7.787 0.558 RESID 71 (R): N 121.616 121.616 118.025 3.591 RESID 71 (R): HA 2.624 2.624 4.043 -1.419 RESID 71 (R): CA 54.179 54.179 58.725 -4.546 RESID 71 (R): CB 30.007 30.007 29.482 0.525 RESID 71 (R): H 8.480 8.480 8.711 -0.231 RESID 73 (K): HA 4.072 4.072 4.046 0.026 RESID 73 (K): CA 55.976 55.976 59.147 -3.171 RESID 73 (K): CB 30.752 30.752 32.382 -1.630 RESID 74 (F): N 115.001 115.001 117.371 -2.370 RESID 74 (F): HA 4.822 4.822 4.343 0.479 RESID 74 (F): CA 55.121 55.121 58.992 -3.871 RESID 74 (F): CB 37.587 37.587 40.789 -3.202 RESID 74 (F): H 8.530 8.530 7.746 0.784 RESID 75 (G): N 110.366 110.366 106.309 4.057 RESID 75 (G): CA 42.004 42.004 44.372 -2.368 RESID 75 (G): H 7.799 7.799 7.596 0.203 RESID 76 (S): N 113.283 113.283 114.467 -1.184 RESID 76 (S): HA 4.523 4.523 4.821 -0.298 RESID 76 (S): CA 54.361 54.361 57.733 -3.372 RESID 76 (S): CB 61.887 61.887 63.831 -1.944 RESID 76 (S): H 8.417 8.417 8.372 0.045 RESID 77 (S): N 114.950 114.950 118.075 -3.125 RESID 77 (S): HA 4.535 4.535 4.681 -0.146 RESID 77 (S): CA 53.833 53.833 57.166 -3.333 RESID 77 (S): CB 63.488 63.488 65.203 -1.715 RESID 77 (S): H 8.428 8.428 8.112 0.316 RESID 78 (K): N 122.032 122.032 123.544 -1.512 RESID 78 (K): HA 4.675 4.675 3.950 0.725 RESID 78 (K): CA 54.127 54.127 59.962 -5.835 RESID 78 (K): CB 29.235 29.235 32.306 -3.071 RESID 78 (K): H 9.044 9.044 8.871 0.173 RESID 79 (E): N 118.232 118.232 118.662 -0.430 RESID 79 (E): HA 4.292 4.292 4.221 0.071 RESID 79 (E): CA 58.104 58.104 59.834 -1.730 RESID 79 (E): CB 26.846 26.846 29.447 -2.601 RESID 79 (E): H 8.795 8.795 8.029 0.766 RESID 80 (I): N 120.491 120.491 120.648 -0.157 RESID 80 (I): HA 3.729 3.729 3.692 0.037 RESID 80 (I): CA 62.466 62.466 65.520 -3.054 RESID 80 (I): CB 36.109 36.109 38.071 -1.962 RESID 80 (I): H 7.892 7.892 7.745 0.147 RESID 81 (D): N 120.491 120.491 119.862 0.629 RESID 81 (D): HA 4.306 4.306 4.307 -0.001 RESID 81 (D): CA 55.374 55.374 57.620 -2.246 RESID 81 (D): CB 37.376 37.376 40.957 -3.581 RESID 81 (D): H 8.424 8.424 8.331 0.093 RESID 82 (M): N 118.588 118.588 118.236 0.352 RESID 82 (M): HA 4.610 4.610 4.052 0.558 RESID 82 (M): CA 54.472 54.472 59.111 -4.639 RESID 82 (M): CB 29.557 29.557 32.596 -3.039 RESID 82 (M): H 8.215 8.215 7.909 0.306 RESID 83 (A): N 127.525 127.525 123.155 4.370 RESID 83 (A): HA 4.099 4.099 4.185 -0.086 RESID 83 (A): CA 53.908 53.908 55.007 -1.099 RESID 83 (A): CB 14.810 14.810 18.158 -3.348 RESID 83 (A): H 10.165 10.165 7.783 2.382 RESID 84 (I): N 115.968 115.968 119.351 -3.383 RESID 84 (I): HA 3.534 3.534 3.748 -0.214 RESID 84 (I): CA 64.377 64.377 65.385 -1.008 RESID 84 (I): CB 35.417 35.417 37.912 -2.495 RESID 84 (I): H 8.437 8.437 7.722 0.715 RESID 85 (V): N 117.106 117.106 117.425 -0.319 RESID 85 (V): HA 4.045 4.045 3.729 0.316 RESID 85 (V): CA 55.925 55.925 66.227 -10.302 RESID 85 (V): CB 29.185 29.185 30.180 -0.995 RESID 85 (V): H 7.835 7.835 7.822 0.012 RESID 86 (T): N 116.673 116.673 115.497 1.176 RESID 86 (T): HA 4.181 4.181 4.162 0.019 RESID 86 (T): CA 59.627 59.627 66.656 -7.029 RESID 86 (T): CB 65.856 65.856 68.730 -2.873 RESID 86 (T): H 8.254 8.254 8.442 -0.188 RESID 87 (L): N 121.447 121.447 122.162 -0.715 RESID 87 (L): HA 4.582 4.582 4.088 0.494 RESID 87 (L): CA 56.856 56.856 57.660 -0.804 RESID 87 (L): CB 31.825 31.825 41.672 -9.847 RESID 87 (L): H 7.913 7.913 7.874 0.039 RESID 88 (K): N 119.505 119.505 120.311 -0.806 RESID 88 (K): HA 4.141 4.141 3.726 0.415 RESID 88 (K): CA 56.070 56.070 59.656 -3.586 RESID 88 (K): CB 29.887 29.887 32.444 -2.557 RESID 88 (K): H 7.970 7.970 7.739 0.231 RESID 89 (V): N 119.366 119.366 119.303 0.063 RESID 89 (V): HA 3.820 3.820 3.613 0.207 RESID 89 (V): CA 56.956 56.956 66.903 -9.947 RESID 89 (V): H 8.082 8.082 8.396 -0.314 RESID 90 (F): N 119.366 119.366 119.999 -0.633 RESID 90 (F): HA 4.424 4.424 3.974 0.450 RESID 90 (F): CA 55.151 55.151 59.471 -4.319 RESID 90 (F): CB 35.630 35.630 38.349 -2.719 RESID 90 (F): H 8.104 8.104 8.599 -0.495 RESID 91 (A): N 118.916 118.916 121.801 -2.885 RESID 91 (A): HA 4.516 4.516 3.678 0.838 RESID 91 (A): CA 54.412 54.412 54.961 -0.549 RESID 91 (A): CB 15.890 15.890 18.047 -2.157 RESID 91 (A): H 8.187 8.187 7.515 0.672 RESID 92 (V): N 113.741 113.741 118.821 -5.080 RESID 92 (V): HA 3.587 3.587 3.770 -0.183 RESID 92 (V): CA 63.579 63.579 64.820 -1.241 RESID 92 (V): CB 30.792 30.792 30.935 -0.143 RESID 92 (V): H 8.196 8.196 7.893 0.303 RESID 93 (A): N 119.366 119.366 120.906 -1.540 RESID 93 (A): HA 4.694 4.694 4.110 0.584 RESID 93 (A): CA 50.281 50.281 54.619 -4.338 RESID 93 (A): CB 16.715 16.715 18.101 -1.386 RESID 93 (A): H 8.564 8.564 8.321 0.243 RESID 94 (G): N 104.958 104.958 106.205 -1.247 RESID 94 (G): CA 43.924 43.924 45.641 -1.717 RESID 94 (G): H 6.940 6.940 7.484 -0.544 RESID 95 (L): N 120.679 120.679 121.737 -1.058 RESID 95 (L): HA 4.005 4.005 3.974 0.031 RESID 95 (L): CA 54.404 54.404 57.236 -2.832 RESID 95 (L): CB 38.225 38.225 41.813 -3.588 RESID 95 (L): H 7.724 7.724 7.503 0.221 RESID 96 (L): N 115.261 115.261 116.430 -1.169 RESID 96 (L): HA 4.275 4.275 4.269 0.006 RESID 96 (L): CA 52.270 52.270 54.656 -2.386 RESID 96 (L): CB 38.686 38.686 42.103 -3.417 RESID 96 (L): H 7.723 7.723 7.713 0.010 RESID 97 (N): N 112.672 112.672 114.731 -2.059 RESID 97 (N): HA 4.241 4.241 4.514 -0.273 RESID 97 (N): CA 51.200 51.200 54.561 -3.361 RESID 97 (N): CB 34.445 34.445 36.793 -2.348 RESID 97 (N): H 6.694 6.694 7.531 -0.837 RESID 98 (M): N 115.968 115.968 118.814 -2.846 RESID 98 (M): HA 4.614 4.614 4.365 0.249 RESID 98 (M): CA 51.685 51.685 56.908 -5.223 RESID 98 (M): CB 29.808 29.808 33.520 -3.712 RESID 98 (M): H 8.168 8.168 7.775 0.393 RESID 99 (T): N 118.683 118.683 114.343 4.340 RESID 99 (T): HA 4.184 4.184 4.512 -0.328 RESID 99 (T): CA 59.813 59.813 60.562 -0.749 RESID 99 (T): CB 65.438 65.438 68.133 -2.696 RESID 99 (T): H 8.562 8.562 8.208 0.354 RESID 100 (V): HA 4.119 4.119 4.271 -0.152 RESID 100 (V): CA 56.702 56.702 61.976 -5.274 RESID 100 (V): H 8.392 8.392 7.992 0.400 RESID 101 (S): N 121.736 121.736 120.120 1.616 RESID 101 (S): HA 4.645 4.645 4.952 -0.307 RESID 101 (S): CA 56.852 56.852 58.604 -1.752 RESID 101 (S): CB 61.739 61.739 63.778 -2.039 RESID 101 (S): H 8.079 8.079 8.796 -0.717 RESID 102 (T): N 110.147 110.147 110.160 -0.013 RESID 102 (T): HA 5.450 5.450 4.893 0.557 RESID 102 (T): CA 56.522 56.522 60.306 -3.784 RESID 102 (T): CB 71.007 71.007 71.309 -0.302 RESID 102 (T): H 7.276 7.276 7.385 -0.109 RESID 103 (A): N 124.013 124.013 129.065 -5.052 RESID 103 (A): HA 3.954 3.954 4.043 -0.089 RESID 103 (A): CA 52.278 52.278 55.352 -3.074 RESID 103 (A): CB 15.684 15.684 18.718 -3.034 RESID 103 (A): H 8.433 8.433 8.453 -0.020 RESID 104 (A): N 119.649 119.649 120.171 -0.522 RESID 104 (A): HA 4.286 4.286 4.031 0.255 RESID 104 (A): CA 52.302 52.302 54.547 -2.245 RESID 104 (A): CB 16.520 16.520 18.229 -1.709 RESID 104 (A): H 8.474 8.474 8.228 0.246 RESID 105 (A): N 120.587 120.587 121.023 -0.436 RESID 105 (A): HA 4.264 4.264 4.039 0.225 RESID 105 (A): CA 52.198 52.198 54.829 -2.631 RESID 105 (A): CB 15.745 15.745 18.306 -2.561 RESID 105 (A): H 8.050 8.050 7.781 0.269 RESID 106 (A): N 121.752 121.752 121.374 0.378 RESID 106 (A): HA 3.267 3.267 3.931 -0.664 RESID 106 (A): CA 51.511 51.511 55.338 -3.827 RESID 106 (A): CB 16.048 16.048 18.158 -2.110 RESID 106 (A): H 8.071 8.071 7.868 0.203 RESID 107 (E): N 119.133 119.133 119.064 0.069 RESID 107 (E): HA 3.859 3.859 3.980 -0.121 RESID 107 (E): CA 57.335 57.335 59.887 -2.552 RESID 107 (E): CB 27.109 27.109 29.589 -2.480 RESID 107 (E): H 8.711 8.711 8.026 0.685 RESID 108 (N): N 118.306 118.306 118.488 -0.182 RESID 108 (N): HA 4.601 4.601 4.489 0.112 RESID 108 (N): CA 53.971 53.971 56.470 -2.499 RESID 108 (N): CB 35.452 35.452 38.560 -3.108 RESID 108 (N): H 8.045 8.045 8.088 -0.043 RESID 109 (M): N 120.038 120.038 119.864 0.174 RESID 109 (M): HA 4.305 4.305 4.193 0.112 RESID 109 (M): CA 55.602 55.602 57.459 -1.857 RESID 109 (M): CB 29.771 29.771 31.884 -2.113 RESID 109 (M): H 8.401 8.401 7.973 0.428 RESID 110 (Y): N 121.616 121.616 120.403 1.213 RESID 110 (Y): HA 3.663 3.663 4.073 -0.410 RESID 110 (Y): CA 58.925 58.925 62.148 -3.223 RESID 110 (Y): CB 35.926 35.926 38.260 -2.334 RESID 110 (Y): H 8.651 8.651 8.832 -0.181 RESID 111 (S): N 110.621 110.621 113.834 -3.213 RESID 111 (S): HA 4.540 4.540 4.076 0.464 RESID 111 (S): CA 58.395 58.395 61.230 -2.835 RESID 111 (S): CB 60.600 60.600 63.351 -2.751 RESID 111 (S): H 7.394 7.394 8.192 -0.798 RESID 112 (Q): N 125.643 125.643 120.701 4.942 RESID 112 (Q): HA 4.059 4.059 4.016 0.043 RESID 112 (Q): CA 56.083 56.083 58.520 -2.437 RESID 112 (Q): CB 25.645 25.645 28.829 -3.184 RESID 112 (Q): H 8.774 8.774 8.100 0.674 RESID 113 (M): N 114.866 114.866 115.996 -1.130 RESID 113 (M): HA 4.275 4.275 4.398 -0.123 RESID 113 (M): CA 53.246 53.246 56.055 -2.809 RESID 113 (M): CB 31.365 31.365 33.796 -2.431 RESID 113 (M): H 8.070 8.070 7.814 0.256 RESID 114 (G): N 107.252 107.252 105.823 1.429 RESID 114 (G): CA 42.960 42.960 45.116 -2.156 RESID 114 (G): H 8.012 8.012 7.624 0.388 RESID 115 (L): N 114.939 114.939 117.062 -2.123 RESID 115 (L): HA 3.875 3.875 4.226 -0.351 RESID 115 (L): CA 53.209 53.209 54.712 -1.503 RESID 115 (L): CB 35.458 35.458 41.503 -6.045 RESID 115 (L): H 7.447 7.447 8.019 -0.572 RESID 116 (D): N 116.423 116.423 119.081 -2.658 RESID 116 (D): HA 4.670 4.670 4.781 -0.111 RESID 116 (D): CA 52.303 52.303 55.847 -3.544 RESID 116 (D): CB 37.319 37.319 42.197 -4.878 RESID 116 (D): H 8.518 8.518 7.228 1.290 RESID 117 (T): N 113.582 113.582 112.797 0.785 RESID 117 (T): HA 4.194 4.194 4.378 -0.184 RESID 117 (T): CA 58.925 58.925 62.751 -3.826 RESID 117 (T): CB 67.320 67.320 70.198 -2.877 RESID 117 (T): H 7.240 7.240 8.133 -0.893 RESID 118 (R): N 126.068 126.068 123.512 2.556 RESID 118 (R): HA 4.566 4.566 4.817 -0.251 RESID 118 (R): CA 52.343 52.343 53.695 -1.352 RESID 118 (R): CB 33.708 33.708 31.330 2.378 RESID 118 (R): H 8.711 8.711 8.211 0.500 RESID 119 (P): HA 2.078 2.078 4.559 -2.481 RESID 119 (P): CA 60.043 60.043 63.068 -3.025 RESID 120 (S): N 116.251 116.251 119.510 -3.259 RESID 120 (S): HA 4.385 4.385 4.625 -0.240 RESID 120 (S): CA 55.352 55.352 58.928 -3.576 RESID 120 (S): CB 61.037 61.037 64.439 -3.402 RESID 120 (S): H 8.385 8.385 8.393 -0.008 RESID 121 (M): N 123.171 123.171 126.248 -3.077 RESID 121 (M): HA 4.289 4.289 4.758 -0.469 RESID 121 (M): CA 53.282 53.282 56.456 -3.174 RESID 121 (M): CB 30.755 30.755 33.610 -2.855 RESID 121 (M): H 8.297 8.297 8.521 -0.224 RESID 122 (K): HA 4.258 4.258 4.318 -0.060 RESID 122 (K): CA 53.669 53.669 57.165 -3.496 RESID 123 (E): N 122.135 122.135 119.904 2.231 RESID 123 (E): CA 47.903 47.903 56.218 -8.315 RESID 123 (E): CB 30.404 30.404 29.601 0.803 RESID 123 (E): H 8.505 8.505 8.246 0.259 RESID 124 (A): N 125.340 125.340 125.006 0.334 RESID 124 (A): HA 4.331 4.331 4.527 -0.196 RESID 124 (A): CA 49.833 49.833 51.828 -1.995 RESID 124 (A): CB 16.665 16.665 20.418 -3.753 RESID 124 (A): H 8.422 8.422 8.045 0.377 RESID 125 (G): N 108.426 108.426 107.792 0.634 RESID 125 (G): CA 42.741 42.741 44.709 -1.968 RESID 125 (G): H 8.401 8.401 8.443 -0.042 RESID 126 (G): N 109.792 109.792 107.995 1.797 RESID 126 (G): CA 42.247 42.247 44.697 -2.450 RESID 126 (G): H 8.515 8.515 8.297 0.218 RESID 127 (K): N 120.366 120.366 120.092 0.274 RESID 127 (K): HA 4.321 4.321 4.490 -0.169 RESID 127 (K): CA 53.544 53.544 55.675 -2.131 RESID 127 (K): CB 30.352 30.352 34.215 -3.863 RESID 127 (K): H 8.244 8.244 8.231 0.013 RESID 128 (E): N 122.270 122.270 120.805 1.465 RESID 128 (E): CA 56.044 56.044 55.637 0.407 RESID 128 (E): H 8.559 8.559 8.520 0.039 RESID 129 (E): N 122.282 122.282 120.006 2.276 RESID 129 (E): CA 56.536 56.536 55.770 0.765 RESID 129 (E): CB 30.189 30.189 30.813 -0.624 RESID 129 (E): H 8.027 8.027 8.628 -0.601 RESID 130 (G): N 110.258 110.258 111.062 -0.804 RESID 130 (G): CA 41.661 41.661 44.539 -2.878 RESID 130 (G): H 10.190 10.190 8.537 1.653 RESID 132 (P): HA 4.379 4.379 4.622 -0.243 RESID 132 (P): CA 60.469 60.469 62.999 -2.530 RESID 132 (P): CB 29.231 29.231 32.520 -3.289 RESID 133 (Q): N 119.932 119.932 119.129 0.803 RESID 133 (Q): HA 4.319 4.319 4.910 -0.591 RESID 133 (Q): CA 53.249 53.249 55.042 -1.793 RESID 133 (Q): CB 29.655 29.655 31.817 -2.162 RESID 133 (Q): H 8.478 8.478 8.667 -0.189 RESID 134 (A): N 124.828 124.828 122.128 2.700 RESID 134 (A): HA 4.249 4.249 4.491 -0.242 RESID 134 (A): CA 49.692 49.692 52.585 -2.893 RESID 134 (A): CB 16.024 16.024 19.345 -3.321 RESID 134 (A): H 8.263 8.263 8.691 -0.428 N HA C CA CB H RESID 4 (G): 3.849 ----- ----- -2.290 ----- -0.265 RESID 5 (A): 0.738 -0.283 ----- -2.783 -3.335 -0.197 RESID 6 (S): 0.062 -0.111 ----- -2.272 -2.025 -0.103 RESID 7 (R): -2.434 ----- ----- 0.821 0.301 -0.384 RESID 8 (D): -0.015 -0.312 ----- -1.273 -14.183 -0.873 RESID 9 (W): -0.114 -0.394 ----- -3.988 -2.147 0.616 RESID 10 (K): -1.749 0.383 ----- -0.902 -4.401 -0.239 RESID 11 (M): 1.068 0.392 ----- -4.730 ----- -0.292 RESID 12 (A): 0.034 0.197 ----- 4.871 -0.443 0.124 RESID 13 (I): -0.109 ----- ----- 1.902 -7.830 0.546 RESID 15 (R): ----- ----- ----- 1.336 ----- ----- RESID 16 (C): -4.173 -0.218 ----- -2.106 2.944 -0.276 RESID 17 (S): -2.046 0.480 ----- -3.067 -2.530 -0.449 RESID 18 (N): -3.168 0.141 ----- -2.216 -1.084 -0.381 RESID 19 (V): 0.946 -0.711 ----- -0.183 -4.591 0.220 RESID 20 (A): -1.003 -0.023 -8.182 -0.145 -4.276 0.227 RESID 21 (V): 0.549 0.009 ----- -2.130 -2.071 -0.223 RESID 22 (G): 4.790 ----- ----- -2.974 ----- 0.792 RESID 23 (V): -1.513 0.158 ----- -4.519 -1.745 -0.377 RESID 24 (G): 4.054 ----- ----- -2.189 ----- 0.885 RESID 25 (G): -1.028 ----- ----- -3.010 ----- 0.135 RESID 26 (K): ----- 0.363 ----- -3.381 ----- ----- RESID 27 (S): ----- 0.524 ----- -1.529 1.963 -0.787 RESID 28 (K): -2.008 -0.298 ----- 1.090 0.489 0.845 RESID 29 (K): -0.713 -0.460 ----- -0.800 -3.159 0.480 RESID 30 (F): 1.519 -0.765 ----- 2.271 -2.700 0.020 RESID 31 (G): 2.194 ----- ----- -3.260 ----- 0.633 RESID 32 (E): -0.011 0.116 ----- -2.093 -2.066 0.590 RESID 33 (G): 3.338 ----- ----- -3.275 ----- 0.113 RESID 34 (N): -1.480 -0.342 ----- -1.601 -2.112 0.801 RESID 35 (F): -1.862 -0.039 ----- -1.437 -1.877 -0.210 RESID 36 (R): -0.792 -0.459 ----- -0.953 4.954 0.020 RESID 37 (W): -3.485 -0.114 ----- -2.120 -1.997 0.162 RESID 38 (A): -3.307 0.704 ----- -1.983 -2.293 0.210 RESID 39 (I): -4.456 0.859 ----- -10.443 -6.195 -0.418 RESID 40 (R): 2.484 0.232 ----- -2.760 -0.058 0.253 RESID 41 (M): ----- 0.407 ----- -5.099 -2.051 ----- RESID 42 (A): 2.204 0.587 ----- -2.648 -1.428 0.754 RESID 43 (N): 2.328 0.207 ----- -5.377 -2.721 0.344 RESID 44 (V): -0.583 -0.089 ----- -2.572 -2.669 0.594 RESID 45 (S): -2.109 0.226 ----- -3.356 -2.234 -0.066 RESID 46 (T): -2.351 0.003 ----- -2.301 -0.820 -0.265 RESID 47 (G): -0.024 ----- ----- -2.131 ----- -0.263 RESID 48 (R): 0.381 0.357 ----- -4.434 0.577 0.508 RESID 49 (E): 4.084 -0.166 ----- -1.317 -1.133 0.907 RESID 50 (P): ----- ----- ----- 2.435 ----- ----- RESID 51 (G): -6.034 ----- ----- -2.846 ----- 0.043 RESID 52 (D): 0.795 -0.160 ----- -2.766 -6.308 -0.391 RESID 53 (I): 4.176 0.048 ----- -4.378 -3.233 0.074 RESID 54 (P): ----- -0.010 ----- -2.587 -2.728 ----- RESID 55 (E): -7.189 0.097 ----- -1.448 1.969 -0.113 RESID 56 (T): -6.730 0.159 ----- -4.393 -1.062 -0.628 RESID 57 (L): -3.902 0.438 ----- -2.710 -3.080 0.223 RESID 58 (D): 0.962 ----- ----- 0.699 -2.992 0.122 RESID 59 (Q): -1.452 -0.124 ----- -2.336 -2.457 0.155 RESID 60 (L): 1.021 0.138 ----- -3.250 5.825 -0.213 RESID 61 (R): -1.195 -0.021 ----- -3.301 -1.087 1.173 RESID 62 (L): -1.174 -0.149 ----- -1.453 -2.565 -0.024 RESID 63 (V): -1.969 -0.248 ----- -1.017 -2.135 -0.411 RESID 64 (I): -1.311 -0.076 ----- -0.673 -3.231 0.577 RESID 65 (C): 0.985 0.323 ----- -4.165 -2.687 1.170 RESID 66 (D): -0.526 -0.119 ----- 0.762 -2.614 0.517 RESID 67 (L): -2.182 -0.004 ----- -1.645 -9.358 0.476 RESID 69 (E): ----- 0.330 ----- -3.532 0.226 ----- RESID 70 (R): 2.581 0.447 ----- -7.065 0.098 0.558 RESID 71 (R): 3.591 -1.419 ----- -4.546 0.525 -0.231 RESID 73 (K): ----- 0.026 ----- -3.171 -1.630 ----- RESID 74 (F): -2.370 0.479 ----- -3.871 -3.202 0.784 RESID 75 (G): 4.057 ----- ----- -2.368 ----- 0.203 RESID 76 (S): -1.184 -0.298 ----- -3.372 -1.944 0.045 RESID 77 (S): -3.125 -0.146 ----- -3.333 -1.715 0.316 RESID 78 (K): -1.512 0.725 ----- -5.835 -3.071 0.173 RESID 79 (E): -0.430 0.071 ----- -1.730 -2.601 0.766 RESID 80 (I): -0.157 0.037 ----- -3.054 -1.962 0.147 RESID 81 (D): 0.629 -0.001 ----- -2.246 -3.581 0.093 RESID 82 (M): 0.352 0.558 ----- -4.639 -3.039 0.306 RESID 83 (A): 4.370 -0.086 ----- -1.099 -3.348 2.382 RESID 84 (I): -3.383 -0.214 ----- -1.008 -2.495 0.715 RESID 85 (V): -0.319 0.316 ----- -10.302 -0.995 0.012 RESID 86 (T): 1.176 0.019 ----- -7.029 -2.873 -0.188 RESID 87 (L): -0.715 0.494 ----- -0.804 -9.847 0.039 RESID 88 (K): -0.806 0.415 ----- -3.586 -2.557 0.231 RESID 89 (V): 0.063 0.207 ----- -9.947 ----- -0.314 RESID 90 (F): -0.633 0.450 ----- -4.319 -2.719 -0.495 RESID 91 (A): -2.885 0.838 ----- -0.549 -2.157 0.672 RESID 92 (V): -5.080 -0.183 ----- -1.241 -0.143 0.303 RESID 93 (A): -1.540 0.584 ----- -4.338 -1.386 0.243 RESID 94 (G): -1.247 ----- ----- -1.717 ----- -0.544 RESID 95 (L): -1.058 0.031 ----- -2.832 -3.588 0.221 RESID 96 (L): -1.169 0.006 ----- -2.386 -3.417 0.010 RESID 97 (N): -2.059 -0.273 ----- -3.361 -2.348 -0.837 RESID 98 (M): -2.846 0.249 ----- -5.223 -3.712 0.393 RESID 99 (T): 4.340 -0.328 ----- -0.749 -2.696 0.354 RESID 100 (V): ----- -0.152 ----- -5.274 ----- 0.400 RESID 101 (S): 1.616 -0.307 ----- -1.752 -2.039 -0.717 RESID 102 (T): -0.013 0.557 ----- -3.784 -0.302 -0.109 RESID 103 (A): -5.052 -0.089 ----- -3.074 -3.034 -0.020 RESID 104 (A): -0.522 0.255 ----- -2.245 -1.709 0.246 RESID 105 (A): -0.436 0.225 ----- -2.631 -2.561 0.269 RESID 106 (A): 0.378 -0.664 ----- -3.827 -2.110 0.203 RESID 107 (E): 0.069 -0.121 ----- -2.552 -2.480 0.685 RESID 108 (N): -0.182 0.112 ----- -2.499 -3.108 -0.043 RESID 109 (M): 0.174 0.112 ----- -1.857 -2.113 0.428 RESID 110 (Y): 1.213 -0.410 ----- -3.223 -2.334 -0.181 RESID 111 (S): -3.213 0.464 ----- -2.835 -2.751 -0.798 RESID 112 (Q): 4.942 0.043 ----- -2.437 -3.184 0.674 RESID 113 (M): -1.130 -0.123 ----- -2.809 -2.431 0.256 RESID 114 (G): 1.429 ----- ----- -2.156 ----- 0.388 RESID 115 (L): -2.123 -0.351 ----- -1.503 -6.045 -0.572 RESID 116 (D): -2.658 -0.111 ----- -3.544 -4.878 1.290 RESID 117 (T): 0.785 -0.184 ----- -3.826 -2.877 -0.893 RESID 118 (R): 2.556 -0.251 ----- -1.352 2.378 0.500 RESID 119 (P): ----- -2.481 ----- -3.025 ----- ----- RESID 120 (S): -3.259 -0.240 ----- -3.576 -3.402 -0.008 RESID 121 (M): -3.077 -0.469 ----- -3.174 -2.855 -0.224 RESID 122 (K): ----- -0.060 ----- -3.496 ----- ----- RESID 123 (E): 2.231 ----- ----- -8.315 0.803 0.259 RESID 124 (A): 0.334 -0.196 ----- -1.995 -3.753 0.377 RESID 125 (G): 0.634 ----- ----- -1.968 ----- -0.042 RESID 126 (G): 1.797 ----- ----- -2.450 ----- 0.218 RESID 127 (K): 0.274 -0.169 ----- -2.131 -3.863 0.013 RESID 128 (E): 1.465 ----- ----- 0.407 ----- 0.039 RESID 129 (E): 2.276 ----- ----- 0.765 -0.624 -0.601 RESID 130 (G): -0.804 ----- ----- -2.878 ----- 1.653 RESID 132 (P): ----- -0.243 ----- -2.530 -3.289 ----- RESID 133 (Q): 0.803 -0.591 ----- -1.793 -2.162 -0.189 RESID 134 (A): 2.700 -0.242 ----- -2.893 -3.321 -0.428 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 116 Average Difference: 0.341 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 106 Average Difference: 0.004 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 8.182 ppm Count: 1 Average Difference: 8.182 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.394 ppm Count: 128 Average Difference: 2.593 +/- 2.198 ppm DATA CS_STAT_INFO CB RMS: 3.431 ppm Count: 105 Average Difference: 2.339 +/- 2.522 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 118 Average Difference: -0.143 +/- 0.519 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 119.492 -0.126 RESID 3 (N): HA 4.583 4.583 4.621 -0.038 RESID 3 (N): CA 51.391 51.391 54.655 -3.264 RESID 3 (N): CB 35.712 35.712 38.742 -3.030 RESID 3 (N): H 8.596 8.596 8.611 -0.015 RESID 4 (G): N 112.829 112.829 104.689 8.140 RESID 4 (G): CA 42.702 42.702 44.394 -1.692 RESID 4 (G): H 8.073 8.073 7.633 0.440 RESID 5 (A): N 123.630 123.630 120.850 2.780 RESID 5 (A): HA 4.403 4.403 4.621 -0.218 RESID 5 (A): CA 49.640 49.640 53.320 -3.680 RESID 5 (A): CB 16.414 16.414 19.747 -3.333 RESID 5 (A): H 8.008 8.008 8.388 -0.380 RESID 6 (S): N 114.866 114.866 115.711 -0.845 RESID 6 (S): HA 4.270 4.270 4.199 0.071 RESID 6 (S): CA 56.023 56.023 61.195 -5.172 RESID 6 (S): CB 60.936 60.936 62.772 -1.836 RESID 6 (S): H 8.293 8.293 8.441 -0.148 RESID 7 (R): N 119.250 119.250 120.670 -1.420 RESID 7 (R): CA 59.506 59.506 59.786 -0.280 RESID 7 (R): CB 30.422 30.422 30.015 0.407 RESID 7 (R): H 8.305 8.305 8.410 -0.105 RESID 8 (D): N 119.662 119.662 119.774 -0.112 RESID 8 (D): HA 4.153 4.153 4.427 -0.274 RESID 8 (D): CA 56.554 56.554 57.729 -1.175 RESID 8 (D): CB 26.501 26.501 40.751 -14.250 RESID 8 (D): H 7.915 7.915 8.383 -0.468 RESID 9 (W): N 121.861 121.861 121.895 -0.034 RESID 9 (W): HA 4.116 4.116 4.336 -0.220 RESID 9 (W): CA 55.962 55.962 60.878 -4.916 RESID 9 (W): CB 28.022 28.022 29.771 -1.749 RESID 9 (W): H 8.222 8.222 8.627 -0.405 RESID 10 (K): N 118.681 118.681 119.490 -0.809 RESID 10 (K): HA 4.282 4.282 3.899 0.383 RESID 10 (K): CA 58.899 58.899 59.675 -0.776 RESID 10 (K): CB 28.039 28.039 32.280 -4.241 RESID 10 (K): H 8.003 8.003 7.982 0.021 RESID 11 (M): N 119.366 119.366 118.797 0.569 RESID 11 (M): HA 4.559 4.559 4.105 0.454 RESID 11 (M): CA 53.485 53.485 58.816 -5.331 RESID 11 (M): H 8.041 8.041 7.794 0.247 RESID 12 (A): N 122.650 122.650 122.196 0.454 RESID 12 (A): HA 4.209 4.209 3.965 0.244 RESID 12 (A): CA 59.799 59.799 54.832 4.967 RESID 12 (A): CB 17.772 17.772 18.185 -0.413 RESID 12 (A): H 7.904 7.904 7.734 0.170 RESID 13 (I): N 117.322 117.322 119.332 -2.010 RESID 13 (I): CA 64.578 64.578 63.191 1.387 RESID 13 (I): CB 28.903 28.903 36.643 -7.740 RESID 13 (I): H 8.380 8.380 7.763 0.617 RESID 15 (R): CA 59.916 59.916 58.288 1.628 RESID 16 (C): N 116.263 116.263 117.249 -0.986 RESID 16 (C): HA 4.045 4.045 4.156 -0.111 RESID 16 (C): CA 59.784 59.784 61.798 -2.014 RESID 16 (C): CB 28.810 28.810 25.647 3.163 RESID 16 (C): H 7.799 7.799 7.891 -0.092 RESID 17 (S): N 114.606 114.606 117.639 -3.033 RESID 17 (S): HA 4.952 4.952 4.481 0.470 RESID 17 (S): CA 58.171 58.171 61.837 -3.667 RESID 17 (S): CB 60.740 60.740 63.004 -2.264 RESID 17 (S): H 7.830 7.830 8.307 -0.477 RESID 18 (N): N 116.143 116.143 119.406 -3.263 RESID 18 (N): HA 5.008 5.008 4.881 0.127 RESID 18 (N): CA 50.475 50.475 52.782 -2.308 RESID 18 (N): CB 37.289 37.289 38.542 -1.253 RESID 18 (N): H 7.557 7.557 7.716 -0.159 RESID 19 (V): N 121.616 121.616 118.316 3.300 RESID 19 (V): HA 3.499 3.499 4.545 -1.046 RESID 19 (V): CA 59.730 59.730 60.582 -0.852 RESID 19 (V): CB 29.042 29.042 35.806 -6.763 RESID 19 (V): H 7.919 7.919 7.763 0.156 RESID 20 (A): N 129.139 129.139 127.854 1.285 RESID 20 (A): HA 4.795 4.795 4.492 0.303 RESID 20 (A): C 169.500 169.500 177.154 -7.654 RESID 20 (A): CA 49.415 49.415 51.276 -1.861 RESID 20 (A): CB 17.716 17.716 20.157 -2.441 RESID 20 (A): H 8.150 8.150 8.150 0.000 RESID 21 (V): N 120.390 120.390 118.005 2.385 RESID 21 (V): HA 3.767 3.767 4.020 -0.253 RESID 21 (V): CA 63.578 63.578 64.164 -0.586 RESID 21 (V): CB 29.746 29.746 32.265 -2.519 RESID 21 (V): H 8.319 8.319 8.410 -0.091 RESID 22 (G): N 108.884 108.884 106.975 1.909 RESID 22 (G): CA 41.968 41.968 43.903 -1.935 RESID 22 (G): H 8.221 8.221 7.488 0.733 RESID 23 (V): N 117.439 117.439 115.331 2.108 RESID 23 (V): HA 4.238 4.238 4.394 -0.156 RESID 23 (V): CA 59.088 59.088 60.622 -1.534 RESID 23 (V): CB 30.434 30.434 31.422 -0.988 RESID 23 (V): H 8.003 8.003 8.091 -0.088 RESID 24 (G): N 112.616 112.616 109.233 3.383 RESID 24 (G): CA 42.779 42.779 44.993 -2.214 RESID 24 (G): H 8.716 8.716 7.771 0.945 RESID 25 (G): N 108.753 108.753 111.201 -2.448 RESID 25 (G): CA 42.000 42.000 44.878 -2.878 RESID 25 (G): H 8.286 8.286 8.281 0.005 RESID 26 (K): HA 4.376 4.376 4.392 -0.016 RESID 26 (K): CA 53.512 53.512 56.922 -3.410 RESID 27 (S): HA 4.922 4.922 4.660 0.262 RESID 27 (S): CA 56.876 56.876 57.184 -0.308 RESID 27 (S): CB 64.578 64.578 65.141 -0.563 RESID 27 (S): H 7.831 7.831 8.468 -0.637 RESID 28 (K): N 122.919 122.919 122.178 0.741 RESID 28 (K): HA 4.184 4.184 4.216 -0.032 RESID 28 (K): CA 56.539 56.539 56.461 0.078 RESID 28 (K): CB 33.366 33.366 33.030 0.336 RESID 28 (K): H 8.589 8.589 8.388 0.201 RESID 29 (K): N 120.917 120.917 119.936 0.981 RESID 29 (K): HA 4.383 4.383 4.447 -0.064 RESID 29 (K): CA 53.535 53.535 54.974 -1.439 RESID 29 (K): CB 32.076 32.076 34.073 -1.997 RESID 29 (K): H 8.471 8.471 8.050 0.421 RESID 30 (F): N 119.366 119.366 119.256 0.110 RESID 30 (F): HA 3.858 3.858 4.486 -0.628 RESID 30 (F): CA 58.172 58.172 57.400 0.772 RESID 30 (F): CB 38.242 38.242 40.677 -2.435 RESID 30 (F): H 8.000 8.000 8.298 -0.298 RESID 31 (G): N 106.991 106.991 107.379 -0.388 RESID 31 (G): CA 40.936 40.936 43.727 -2.791 RESID 31 (G): H 8.404 8.404 7.834 0.570 RESID 32 (E): N 120.491 120.491 120.632 -0.141 RESID 32 (E): HA 4.112 4.112 4.173 -0.061 RESID 32 (E): CA 58.171 58.171 59.191 -1.020 RESID 32 (E): CB 27.306 27.306 28.998 -1.692 RESID 32 (E): H 9.168 9.168 9.064 0.104 RESID 33 (G): N 109.241 109.241 107.465 1.776 RESID 33 (G): CA 43.591 43.591 47.221 -3.630 RESID 33 (G): H 8.613 8.613 8.644 -0.031 RESID 34 (N): N 118.241 118.241 120.471 -2.230 RESID 34 (N): HA 4.038 4.038 4.585 -0.547 RESID 34 (N): CA 54.463 54.463 55.709 -1.246 RESID 34 (N): CB 36.394 36.394 38.394 -2.000 RESID 34 (N): H 7.897 7.897 7.686 0.211 RESID 35 (F): N 117.116 117.116 120.521 -3.405 RESID 35 (F): HA 4.088 4.088 3.992 0.096 RESID 35 (F): CA 59.312 59.312 61.961 -2.648 RESID 35 (F): CB 35.828 35.828 38.320 -2.492 RESID 35 (F): H 7.180 7.180 8.469 -1.289 RESID 36 (R): N 117.825 117.825 118.664 -0.839 RESID 36 (R): HA 3.572 3.572 4.077 -0.505 RESID 36 (R): CA 58.242 58.242 59.596 -1.354 RESID 36 (R): CB 33.997 33.997 30.152 3.845 RESID 36 (R): H 8.278 8.278 8.427 -0.149 RESID 37 (W): N 118.845 118.845 121.665 -2.820 RESID 37 (W): HA 4.134 4.134 4.257 -0.123 RESID 37 (W): CA 58.900 58.900 60.963 -2.063 RESID 37 (W): CB 27.449 27.449 29.357 -1.908 RESID 37 (W): H 8.106 8.106 8.065 0.041 RESID 38 (A): N 119.609 119.609 122.902 -3.293 RESID 38 (A): HA 4.429 4.429 3.844 0.585 RESID 38 (A): CA 52.894 52.894 54.769 -1.875 RESID 38 (A): CB 16.399 16.399 18.374 -1.975 RESID 38 (A): H 8.332 8.332 7.971 0.361 RESID 39 (I): N 114.866 114.866 120.291 -5.425 RESID 39 (I): HA 4.364 4.364 3.743 0.621 RESID 39 (I): CA 55.584 55.584 63.438 -7.854 RESID 39 (I): CB 31.492 31.492 37.855 -6.363 RESID 39 (I): H 8.161 8.161 7.703 0.458 RESID 40 (R): N 120.240 120.240 119.365 0.875 RESID 40 (R): HA 4.066 4.066 3.921 0.145 RESID 40 (R): CA 56.639 56.639 59.661 -3.022 RESID 40 (R): CB 29.809 29.809 30.126 -0.317 RESID 40 (R): H 8.446 8.446 8.403 0.043 RESID 41 (M): HA 4.305 4.305 3.829 0.476 RESID 41 (M): CA 53.585 53.585 58.438 -4.853 RESID 41 (M): CB 29.902 29.902 32.020 -2.118 RESID 42 (A): N 122.782 122.782 119.658 3.124 RESID 42 (A): HA 4.548 4.548 4.065 0.483 RESID 42 (A): CA 52.276 52.276 54.550 -2.274 RESID 42 (A): CB 16.860 16.860 18.151 -1.291 RESID 42 (A): H 8.556 8.556 7.950 0.606 RESID 43 (N): N 119.366 119.366 117.202 2.164 RESID 43 (N): HA 4.694 4.694 4.475 0.219 RESID 43 (N): CA 50.337 50.337 55.828 -5.491 RESID 43 (N): CB 35.691 35.691 38.356 -2.665 RESID 43 (N): H 8.613 8.613 8.132 0.481 RESID 44 (V): N 118.466 118.466 118.247 0.219 RESID 44 (V): HA 3.899 3.899 4.097 -0.198 RESID 44 (V): CA 63.094 63.094 64.139 -1.045 RESID 44 (V): CB 28.921 28.921 31.790 -2.869 RESID 44 (V): H 8.464 8.464 7.780 0.684 RESID 45 (S): N 113.763 113.763 115.566 -1.803 RESID 45 (S): HA 4.328 4.328 4.126 0.202 RESID 45 (S): CA 58.553 58.553 61.473 -2.920 RESID 45 (S): CB 61.343 61.343 63.249 -1.906 RESID 45 (S): H 7.963 7.963 8.059 -0.096 RESID 46 (T): N 106.729 106.729 109.108 -2.379 RESID 46 (T): HA 4.602 4.602 4.575 0.027 RESID 46 (T): CA 58.026 58.026 61.110 -3.084 RESID 46 (T): CB 67.285 67.285 69.831 -2.546 RESID 46 (T): H 7.560 7.560 7.784 -0.224 RESID 47 (G): N 109.384 109.384 111.037 -1.653 RESID 47 (G): CA 43.809 43.809 45.623 -1.814 RESID 47 (G): H 7.539 7.539 7.867 -0.328 RESID 48 (R): N 120.563 120.563 120.012 0.551 RESID 48 (R): HA 4.353 4.353 4.394 -0.041 RESID 48 (R): CA 52.339 52.339 55.937 -3.598 RESID 48 (R): CB 29.760 29.760 30.091 -0.331 RESID 48 (R): H 8.220 8.220 7.994 0.226 RESID 49 (E): N 122.874 122.874 120.953 1.921 RESID 49 (E): HA 4.322 4.322 4.039 0.283 RESID 49 (E): CA 54.134 54.134 56.633 -2.499 RESID 49 (E): CB 29.104 29.104 29.661 -0.557 RESID 49 (E): H 8.661 8.661 8.611 0.050 RESID 50 (P): CA 65.894 65.894 64.215 1.679 RESID 51 (G): N 102.859 102.859 108.654 -5.795 RESID 51 (G): CA 42.077 42.077 45.299 -3.222 RESID 51 (G): H 8.368 8.368 8.174 0.194 RESID 52 (D): N 120.491 120.491 124.667 -4.176 RESID 52 (D): HA 4.380 4.380 4.553 -0.173 RESID 52 (D): CA 51.681 51.681 54.487 -2.806 RESID 52 (D): CB 37.801 37.801 43.363 -5.562 RESID 52 (D): H 7.204 7.204 7.942 -0.738 RESID 53 (I): N 127.662 127.662 123.156 4.506 RESID 53 (I): HA 4.530 4.530 4.589 -0.059 RESID 53 (I): CA 54.127 54.127 56.698 -2.571 RESID 53 (I): CB 35.495 35.495 36.988 -1.493 RESID 53 (I): H 8.255 8.255 8.137 0.118 RESID 54 (P): HA 4.486 4.486 4.543 -0.057 RESID 54 (P): CA 60.119 60.119 62.811 -2.692 RESID 54 (P): CB 28.795 28.795 32.122 -3.327 RESID 55 (E): N 117.116 117.116 123.654 -6.538 RESID 55 (E): HA 4.506 4.506 4.548 -0.042 RESID 55 (E): CA 54.283 54.283 56.108 -1.825 RESID 55 (E): CB 29.682 29.682 28.550 1.132 RESID 55 (E): H 8.580 8.580 8.747 -0.167 RESID 56 (T): N 105.122 105.122 114.213 -9.091 RESID 56 (T): HA 4.832 4.832 4.556 0.276 RESID 56 (T): CA 55.381 55.381 59.975 -4.594 RESID 56 (T): CB 70.771 70.771 70.127 0.644 RESID 56 (T): H 7.367 7.367 7.312 0.055 RESID 57 (L): N 122.564 122.564 129.298 -6.734 RESID 57 (L): HA 4.432 4.432 4.158 0.274 RESID 57 (L): CA 55.409 55.409 56.812 -1.403 RESID 57 (L): CB 37.861 37.861 42.075 -4.214 RESID 57 (L): H 9.222 9.222 9.080 0.142 RESID 58 (D): N 119.366 119.366 119.995 -0.629 RESID 58 (D): CA 58.280 58.280 57.652 0.628 RESID 58 (D): CB 37.357 37.357 40.850 -3.493 RESID 58 (D): H 8.570 8.570 7.850 0.720 RESID 59 (Q): N 118.241 118.241 119.630 -1.389 RESID 59 (Q): HA 4.032 4.032 4.057 -0.025 RESID 59 (Q): CA 55.917 55.917 58.838 -2.921 RESID 59 (Q): CB 26.074 26.074 28.951 -2.877 RESID 59 (Q): H 7.823 7.823 7.654 0.169 RESID 60 (L): N 121.691 121.691 120.833 0.858 RESID 60 (L): HA 4.079 4.079 3.967 0.112 RESID 60 (L): CA 55.271 55.271 58.529 -3.258 RESID 60 (L): CB 47.637 47.637 41.822 5.815 RESID 60 (L): H 8.187 8.187 7.963 0.224 RESID 61 (R): N 117.960 117.960 118.962 -1.002 RESID 61 (R): HA 4.066 4.066 4.067 -0.001 RESID 61 (R): CA 56.182 56.182 59.319 -3.136 RESID 61 (R): CB 28.916 28.916 30.134 -1.218 RESID 61 (R): H 9.133 9.133 7.833 1.300 RESID 62 (L): N 118.408 118.408 120.125 -1.717 RESID 62 (L): HA 4.026 4.026 4.114 -0.088 RESID 62 (L): CA 56.080 56.080 57.683 -1.603 RESID 62 (L): CB 38.364 38.364 41.764 -3.400 RESID 62 (L): H 7.817 7.817 7.802 0.015 RESID 63 (V): N 119.177 119.177 120.176 -0.999 RESID 63 (V): HA 3.537 3.537 3.434 0.103 RESID 63 (V): CA 64.501 64.501 67.350 -2.849 RESID 63 (V): CB 28.884 28.884 31.555 -2.671 RESID 63 (V): H 7.368 7.368 7.893 -0.525 RESID 64 (I): N 119.068 119.068 120.081 -1.013 RESID 64 (I): HA 3.540 3.540 3.614 -0.074 RESID 64 (I): CA 64.481 64.481 65.655 -1.174 RESID 64 (I): CB 34.712 34.712 37.700 -2.988 RESID 64 (I): H 8.320 8.320 7.750 0.570 RESID 65 (C): N 119.131 119.131 117.659 1.472 RESID 65 (C): HA 4.330 4.330 3.986 0.344 RESID 65 (C): CA 60.908 60.908 64.500 -3.592 RESID 65 (C): CB 23.892 23.892 27.191 -3.299 RESID 65 (C): H 9.076 9.076 7.916 1.160 RESID 66 (D): N 120.537 120.537 121.201 -0.664 RESID 66 (D): HA 4.312 4.312 4.441 -0.129 RESID 66 (D): CA 57.764 57.764 57.084 0.680 RESID 66 (D): CB 38.185 38.185 40.846 -2.661 RESID 66 (D): H 8.512 8.512 8.194 0.318 RESID 67 (L): N 119.364 119.364 121.392 -2.028 RESID 67 (L): HA 3.970 3.970 3.881 0.089 RESID 67 (L): CA 56.986 56.986 58.294 -1.308 RESID 67 (L): CB 32.746 32.746 41.951 -9.205 RESID 67 (L): H 8.971 8.971 8.383 0.588 RESID 69 (E): HA 4.429 4.429 4.076 0.353 RESID 69 (E): CA 55.765 55.765 59.527 -3.762 RESID 69 (E): CB 29.801 29.801 29.581 0.221 RESID 70 (R): N 122.186 122.186 119.591 2.595 RESID 70 (R): HA 4.486 4.486 4.064 0.422 RESID 70 (R): CA 52.533 52.533 59.644 -7.111 RESID 70 (R): CB 30.341 30.341 30.286 0.055 RESID 70 (R): H 8.345 8.345 8.308 0.037 RESID 71 (R): N 121.616 121.616 118.569 3.047 RESID 71 (R): HA 2.624 2.624 4.051 -1.427 RESID 71 (R): CA 54.179 54.179 58.961 -4.782 RESID 71 (R): CB 30.007 30.007 29.383 0.624 RESID 71 (R): H 8.480 8.480 8.487 -0.007 RESID 73 (K): HA 4.072 4.072 4.081 -0.009 RESID 73 (K): CA 55.976 55.976 58.623 -2.647 RESID 73 (K): CB 30.752 30.752 32.467 -1.715 RESID 74 (F): N 115.001 115.001 117.534 -2.533 RESID 74 (F): HA 4.822 4.822 4.342 0.480 RESID 74 (F): CA 55.121 55.121 58.961 -3.840 RESID 74 (F): CB 37.587 37.587 40.930 -3.343 RESID 74 (F): H 8.530 8.530 7.732 0.798 RESID 75 (G): N 110.366 110.366 106.121 4.245 RESID 75 (G): CA 42.004 42.004 44.614 -2.610 RESID 75 (G): H 7.799 7.799 7.632 0.167 RESID 76 (S): N 113.283 113.283 114.211 -0.928 RESID 76 (S): HA 4.523 4.523 4.902 -0.379 RESID 76 (S): CA 54.361 54.361 56.738 -2.377 RESID 76 (S): CB 61.887 61.887 63.824 -1.937 RESID 76 (S): H 8.417 8.417 8.389 0.028 RESID 77 (S): N 114.950 114.950 119.102 -4.152 RESID 77 (S): HA 4.535 4.535 4.699 -0.164 RESID 77 (S): CA 53.833 53.833 57.593 -3.760 RESID 77 (S): CB 63.488 63.488 65.862 -2.374 RESID 77 (S): H 8.428 8.428 8.043 0.385 RESID 78 (K): N 122.032 122.032 123.076 -1.044 RESID 78 (K): HA 4.675 4.675 4.012 0.663 RESID 78 (K): CA 54.127 54.127 59.607 -5.480 RESID 78 (K): CB 29.235 29.235 32.214 -2.979 RESID 78 (K): H 9.044 9.044 8.810 0.234 RESID 79 (E): N 118.232 118.232 118.803 -0.571 RESID 79 (E): HA 4.292 4.292 4.124 0.168 RESID 79 (E): CA 58.104 58.104 59.479 -1.375 RESID 79 (E): CB 26.846 26.846 29.779 -2.933 RESID 79 (E): H 8.795 8.795 7.786 1.009 RESID 80 (I): N 120.491 120.491 121.117 -0.626 RESID 80 (I): HA 3.729 3.729 3.814 -0.085 RESID 80 (I): CA 62.466 62.466 63.996 -1.530 RESID 80 (I): CB 36.109 36.109 36.855 -0.746 RESID 80 (I): H 7.892 7.892 7.851 0.041 RESID 81 (D): N 120.491 120.491 120.008 0.483 RESID 81 (D): HA 4.306 4.306 4.338 -0.032 RESID 81 (D): CA 55.374 55.374 57.487 -2.113 RESID 81 (D): CB 37.376 37.376 40.295 -2.920 RESID 81 (D): H 8.424 8.424 8.599 -0.175 RESID 82 (M): N 118.588 118.588 118.743 -0.155 RESID 82 (M): HA 4.610 4.610 4.195 0.415 RESID 82 (M): CA 54.472 54.472 59.215 -4.743 RESID 82 (M): CB 29.557 29.557 32.734 -3.177 RESID 82 (M): H 8.215 8.215 7.818 0.397 RESID 83 (A): N 127.525 127.525 123.255 4.270 RESID 83 (A): HA 4.099 4.099 4.146 -0.047 RESID 83 (A): CA 53.908 53.908 55.059 -1.151 RESID 83 (A): CB 14.810 14.810 18.253 -3.443 RESID 83 (A): H 10.165 10.165 8.152 2.013 RESID 84 (I): N 115.968 115.968 119.163 -3.195 RESID 84 (I): HA 3.534 3.534 3.812 -0.278 RESID 84 (I): CA 64.377 64.377 63.759 0.618 RESID 84 (I): CB 35.417 35.417 37.008 -1.591 RESID 84 (I): H 8.437 8.437 7.814 0.623 RESID 85 (V): N 117.106 117.106 116.507 0.599 RESID 85 (V): HA 4.045 4.045 3.625 0.420 RESID 85 (V): CA 55.925 55.925 66.424 -10.499 RESID 85 (V): CB 29.185 29.185 30.893 -1.708 RESID 85 (V): H 7.835 7.835 7.901 -0.066 RESID 86 (T): N 116.673 116.673 114.727 1.946 RESID 86 (T): HA 4.181 4.181 3.976 0.205 RESID 86 (T): CA 59.627 59.627 65.790 -6.163 RESID 86 (T): CB 65.856 65.856 68.633 -2.777 RESID 86 (T): H 8.254 8.254 8.438 -0.184 RESID 87 (L): N 121.447 121.447 122.512 -1.065 RESID 87 (L): HA 4.582 4.582 4.130 0.452 RESID 87 (L): CA 56.856 56.856 57.987 -1.131 RESID 87 (L): CB 31.825 31.825 41.103 -9.278 RESID 87 (L): H 7.913 7.913 7.856 0.057 RESID 88 (K): N 119.505 119.505 119.414 0.091 RESID 88 (K): HA 4.141 4.141 3.711 0.430 RESID 88 (K): CA 56.070 56.070 59.410 -3.340 RESID 88 (K): CB 29.887 29.887 32.088 -2.201 RESID 88 (K): H 7.970 7.970 7.740 0.230 RESID 89 (V): N 119.366 119.366 120.580 -1.214 RESID 89 (V): HA 3.820 3.820 3.744 0.076 RESID 89 (V): CA 56.956 56.956 65.618 -8.662 RESID 89 (V): H 8.082 8.082 7.779 0.303 RESID 90 (F): N 119.366 119.366 120.654 -1.288 RESID 90 (F): HA 4.424 4.424 4.011 0.413 RESID 90 (F): CA 55.151 55.151 59.775 -4.624 RESID 90 (F): CB 35.630 35.630 38.271 -2.641 RESID 90 (F): H 8.104 8.104 8.638 -0.534 RESID 91 (A): N 118.916 118.916 121.422 -2.506 RESID 91 (A): HA 4.516 4.516 3.618 0.898 RESID 91 (A): CA 54.412 54.412 54.852 -0.440 RESID 91 (A): CB 15.890 15.890 18.152 -2.262 RESID 91 (A): H 8.187 8.187 7.510 0.677 RESID 92 (V): N 113.741 113.741 118.745 -5.004 RESID 92 (V): HA 3.587 3.587 3.709 -0.122 RESID 92 (V): CA 63.579 63.579 66.798 -3.219 RESID 92 (V): CB 30.792 30.792 31.860 -1.068 RESID 92 (V): H 8.196 8.196 8.181 0.015 RESID 93 (A): N 119.366 119.366 120.732 -1.366 RESID 93 (A): HA 4.694 4.694 4.194 0.500 RESID 93 (A): CA 50.281 50.281 54.735 -4.454 RESID 93 (A): CB 16.715 16.715 18.078 -1.363 RESID 93 (A): H 8.564 8.564 8.158 0.406 RESID 94 (G): N 104.958 104.958 106.318 -1.360 RESID 94 (G): CA 43.924 43.924 45.608 -1.684 RESID 94 (G): H 6.940 6.940 7.594 -0.654 RESID 95 (L): N 120.679 120.679 121.653 -0.974 RESID 95 (L): HA 4.005 4.005 3.988 0.017 RESID 95 (L): CA 54.404 54.404 57.206 -2.802 RESID 95 (L): CB 38.225 38.225 41.872 -3.647 RESID 95 (L): H 7.724 7.724 7.536 0.188 RESID 96 (L): N 115.261 115.261 117.073 -1.812 RESID 96 (L): HA 4.275 4.275 4.265 0.010 RESID 96 (L): CA 52.270 52.270 54.637 -2.367 RESID 96 (L): CB 38.686 38.686 42.360 -3.674 RESID 96 (L): H 7.723 7.723 7.763 -0.040 RESID 97 (N): N 112.672 112.672 113.828 -1.156 RESID 97 (N): HA 4.241 4.241 4.382 -0.141 RESID 97 (N): CA 51.200 51.200 54.350 -3.150 RESID 97 (N): CB 34.445 34.445 37.143 -2.698 RESID 97 (N): H 6.694 6.694 7.579 -0.885 RESID 98 (M): N 115.968 115.968 117.272 -1.304 RESID 98 (M): HA 4.614 4.614 4.444 0.170 RESID 98 (M): CA 51.685 51.685 56.675 -4.990 RESID 98 (M): CB 29.808 29.808 34.061 -4.253 RESID 98 (M): H 8.168 8.168 7.891 0.277 RESID 99 (T): N 118.683 118.683 112.097 6.586 RESID 99 (T): HA 4.184 4.184 4.508 -0.324 RESID 99 (T): CA 59.813 59.813 61.183 -1.370 RESID 99 (T): CB 65.438 65.438 68.748 -3.310 RESID 99 (T): H 8.562 8.562 8.200 0.362 RESID 100 (V): HA 4.119 4.119 4.056 0.063 RESID 100 (V): CA 56.702 56.702 61.017 -4.315 RESID 100 (V): H 8.392 8.392 7.813 0.579 RESID 101 (S): N 121.736 121.736 114.461 7.275 RESID 101 (S): HA 4.645 4.645 4.524 0.121 RESID 101 (S): CA 56.852 56.852 59.784 -2.932 RESID 101 (S): CB 61.739 61.739 64.026 -2.287 RESID 101 (S): H 8.079 8.079 8.608 -0.529 RESID 102 (T): N 110.147 110.147 109.959 0.188 RESID 102 (T): HA 5.450 5.450 4.848 0.602 RESID 102 (T): CA 56.522 56.522 60.122 -3.600 RESID 102 (T): CB 71.007 71.007 71.661 -0.654 RESID 102 (T): H 7.276 7.276 7.501 -0.225 RESID 103 (A): N 124.013 124.013 127.001 -2.988 RESID 103 (A): HA 3.954 3.954 4.053 -0.099 RESID 103 (A): CA 52.278 52.278 55.866 -3.588 RESID 103 (A): CB 15.684 15.684 18.810 -3.126 RESID 103 (A): H 8.433 8.433 8.521 -0.088 RESID 104 (A): N 119.649 119.649 121.079 -1.430 RESID 104 (A): HA 4.286 4.286 4.017 0.269 RESID 104 (A): CA 52.302 52.302 54.801 -2.499 RESID 104 (A): CB 16.520 16.520 18.265 -1.745 RESID 104 (A): H 8.474 8.474 8.223 0.251 RESID 105 (A): N 120.587 120.587 120.978 -0.391 RESID 105 (A): HA 4.264 4.264 3.963 0.301 RESID 105 (A): CA 52.198 52.198 54.938 -2.740 RESID 105 (A): CB 15.745 15.745 18.358 -2.613 RESID 105 (A): H 8.050 8.050 7.771 0.279 RESID 106 (A): N 121.752 121.752 121.718 0.034 RESID 106 (A): HA 3.267 3.267 3.965 -0.698 RESID 106 (A): CA 51.511 51.511 55.040 -3.529 RESID 106 (A): CB 16.048 16.048 18.279 -2.231 RESID 106 (A): H 8.071 8.071 7.793 0.278 RESID 107 (E): N 119.133 119.133 118.678 0.455 RESID 107 (E): HA 3.859 3.859 4.022 -0.163 RESID 107 (E): CA 57.335 57.335 59.191 -1.856 RESID 107 (E): CB 27.109 27.109 29.532 -2.423 RESID 107 (E): H 8.711 8.711 7.990 0.721 RESID 108 (N): N 118.306 118.306 119.022 -0.716 RESID 108 (N): HA 4.601 4.601 4.489 0.112 RESID 108 (N): CA 53.971 53.971 56.599 -2.628 RESID 108 (N): CB 35.452 35.452 38.521 -3.069 RESID 108 (N): H 8.045 8.045 8.743 -0.698 RESID 109 (M): N 120.038 120.038 119.573 0.465 RESID 109 (M): HA 4.305 4.305 4.321 -0.016 RESID 109 (M): CA 55.602 55.602 56.535 -0.933 RESID 109 (M): CB 29.771 29.771 31.860 -2.089 RESID 109 (M): H 8.401 8.401 8.239 0.162 RESID 110 (Y): N 121.616 121.616 121.267 0.349 RESID 110 (Y): HA 3.663 3.663 4.164 -0.501 RESID 110 (Y): CA 58.925 58.925 62.187 -3.262 RESID 110 (Y): CB 35.926 35.926 38.580 -2.654 RESID 110 (Y): H 8.651 8.651 8.144 0.507 RESID 111 (S): N 110.621 110.621 113.020 -2.399 RESID 111 (S): HA 4.540 4.540 4.266 0.274 RESID 111 (S): CA 58.395 58.395 60.502 -2.107 RESID 111 (S): CB 60.600 60.600 63.639 -3.039 RESID 111 (S): H 7.394 7.394 8.079 -0.685 RESID 112 (Q): N 125.643 125.643 122.941 2.702 RESID 112 (Q): HA 4.059 4.059 4.061 -0.002 RESID 112 (Q): CA 56.083 56.083 58.584 -2.501 RESID 112 (Q): CB 25.645 25.645 28.989 -3.344 RESID 112 (Q): H 8.774 8.774 8.433 0.341 RESID 113 (M): N 114.866 114.866 116.180 -1.314 RESID 113 (M): HA 4.275 4.275 4.651 -0.376 RESID 113 (M): CA 53.246 53.246 54.656 -1.409 RESID 113 (M): CB 31.365 31.365 32.778 -1.413 RESID 113 (M): H 8.070 8.070 7.690 0.380 RESID 114 (G): N 107.252 107.252 108.627 -1.375 RESID 114 (G): CA 42.960 42.960 45.871 -2.911 RESID 114 (G): H 8.012 8.012 7.683 0.329 RESID 115 (L): N 114.939 114.939 118.683 -3.744 RESID 115 (L): HA 3.875 3.875 3.752 0.123 RESID 115 (L): CA 53.209 53.209 55.220 -2.011 RESID 115 (L): CB 35.458 35.458 40.804 -5.346 RESID 115 (L): H 7.447 7.447 7.724 -0.277 RESID 116 (D): N 116.423 116.423 119.299 -2.876 RESID 116 (D): HA 4.670 4.670 4.464 0.206 RESID 116 (D): CA 52.303 52.303 55.280 -2.977 RESID 116 (D): CB 37.319 37.319 41.943 -4.624 RESID 116 (D): H 8.518 8.518 7.775 0.743 RESID 117 (T): N 113.582 113.582 115.105 -1.523 RESID 117 (T): HA 4.194 4.194 4.567 -0.373 RESID 117 (T): CA 58.925 58.925 61.137 -2.212 RESID 117 (T): CB 67.320 67.320 70.608 -3.288 RESID 117 (T): H 7.240 7.240 8.220 -0.980 RESID 118 (R): N 126.068 126.068 121.620 4.448 RESID 118 (R): HA 4.566 4.566 4.699 -0.133 RESID 118 (R): CA 52.343 52.343 53.443 -1.100 RESID 118 (R): CB 33.708 33.708 29.036 4.672 RESID 118 (R): H 8.711 8.711 8.387 0.324 RESID 119 (P): HA 2.078 2.078 4.431 -2.353 RESID 119 (P): CA 60.043 60.043 64.121 -4.079 RESID 120 (S): N 116.251 116.251 116.418 -0.167 RESID 120 (S): HA 4.385 4.385 4.368 0.017 RESID 120 (S): CA 55.352 55.352 58.951 -3.599 RESID 120 (S): CB 61.037 61.037 61.705 -0.668 RESID 120 (S): H 8.385 8.385 8.062 0.323 RESID 121 (M): N 123.171 123.171 118.813 4.358 RESID 121 (M): HA 4.289 4.289 4.578 -0.289 RESID 121 (M): CA 53.282 53.282 55.451 -2.169 RESID 121 (M): CB 30.755 30.755 32.905 -2.150 RESID 121 (M): H 8.297 8.297 7.814 0.483 RESID 122 (K): HA 4.258 4.258 4.620 -0.362 RESID 122 (K): CA 53.669 53.669 56.193 -2.523 RESID 123 (E): N 122.135 122.135 120.441 1.694 RESID 123 (E): CA 47.903 47.903 56.509 -8.606 RESID 123 (E): CB 30.404 30.404 31.396 -0.993 RESID 123 (E): H 8.505 8.505 8.606 -0.101 RESID 124 (A): N 125.340 125.340 122.576 2.764 RESID 124 (A): HA 4.331 4.331 4.552 -0.221 RESID 124 (A): CA 49.833 49.833 51.676 -1.843 RESID 124 (A): CB 16.665 16.665 19.886 -3.221 RESID 124 (A): H 8.422 8.422 7.931 0.491 RESID 125 (G): N 108.426 108.426 108.423 0.003 RESID 125 (G): CA 42.741 42.741 44.261 -1.520 RESID 125 (G): H 8.401 8.401 8.286 0.115 RESID 126 (G): N 109.792 109.792 108.111 1.681 RESID 126 (G): CA 42.247 42.247 44.434 -2.187 RESID 126 (G): H 8.515 8.515 8.009 0.506 RESID 127 (K): N 120.366 120.366 120.404 -0.038 RESID 127 (K): HA 4.321 4.321 4.483 -0.162 RESID 127 (K): CA 53.544 53.544 57.170 -3.626 RESID 127 (K): CB 30.352 30.352 32.279 -1.927 RESID 127 (K): H 8.244 8.244 8.478 -0.234 RESID 128 (E): N 122.270 122.270 119.361 2.909 RESID 128 (E): CA 56.044 56.044 56.947 -0.903 RESID 128 (E): H 8.559 8.559 8.400 0.159 RESID 129 (E): N 122.282 122.282 119.984 2.298 RESID 129 (E): CA 56.536 56.536 56.236 0.300 RESID 129 (E): CB 30.189 30.189 30.420 -0.231 RESID 129 (E): H 8.027 8.027 8.225 -0.198 RESID 130 (G): N 110.258 110.258 113.208 -2.950 RESID 130 (G): CA 41.661 41.661 45.430 -3.769 RESID 130 (G): H 10.190 10.190 8.432 1.758 RESID 132 (P): HA 4.379 4.379 4.586 -0.207 RESID 132 (P): CA 60.469 60.469 62.832 -2.363 RESID 132 (P): CB 29.231 29.231 32.513 -3.282 RESID 133 (Q): N 119.932 119.932 118.298 1.634 RESID 133 (Q): HA 4.319 4.319 4.608 -0.289 RESID 133 (Q): CA 53.249 53.249 56.410 -3.162 RESID 133 (Q): CB 29.655 29.655 30.077 -0.422 RESID 133 (Q): H 8.478 8.478 8.818 -0.340 RESID 134 (A): N 124.828 124.828 122.154 2.674 RESID 134 (A): HA 4.249 4.249 4.425 -0.176 RESID 134 (A): CA 49.692 49.692 51.923 -2.231 RESID 134 (A): CB 16.024 16.024 19.529 -3.505 RESID 134 (A): H 8.263 8.263 7.743 0.520 N HA C CA CB H RESID 4 (G): 8.140 ----- ----- -1.692 ----- 0.440 RESID 5 (A): 2.780 -0.218 ----- -3.680 -3.333 -0.380 RESID 6 (S): -0.845 0.071 ----- -5.172 -1.836 -0.148 RESID 7 (R): -1.420 ----- ----- -0.280 0.407 -0.105 RESID 8 (D): -0.112 -0.274 ----- -1.175 -14.250 -0.468 RESID 9 (W): -0.034 -0.220 ----- -4.916 -1.749 -0.405 RESID 10 (K): -0.809 0.383 ----- -0.776 -4.241 0.021 RESID 11 (M): 0.569 0.454 ----- -5.331 ----- 0.247 RESID 12 (A): 0.454 0.244 ----- 4.967 -0.413 0.170 RESID 13 (I): -2.010 ----- ----- 1.387 -7.740 0.617 RESID 15 (R): ----- ----- ----- 1.628 ----- ----- RESID 16 (C): -0.986 -0.111 ----- -2.014 3.163 -0.092 RESID 17 (S): -3.033 0.470 ----- -3.667 -2.264 -0.477 RESID 18 (N): -3.263 0.127 ----- -2.308 -1.253 -0.159 RESID 19 (V): 3.300 -1.046 ----- -0.852 -6.763 0.156 RESID 20 (A): 1.285 0.303 -7.654 -1.861 -2.441 0.000 RESID 21 (V): 2.385 -0.253 ----- -0.586 -2.519 -0.091 RESID 22 (G): 1.909 ----- ----- -1.935 ----- 0.733 RESID 23 (V): 2.108 -0.156 ----- -1.534 -0.988 -0.088 RESID 24 (G): 3.383 ----- ----- -2.214 ----- 0.945 RESID 25 (G): -2.448 ----- ----- -2.878 ----- 0.005 RESID 26 (K): ----- -0.016 ----- -3.410 ----- ----- RESID 27 (S): ----- 0.262 ----- -0.308 -0.563 -0.637 RESID 28 (K): 0.741 -0.032 ----- 0.078 0.336 0.201 RESID 29 (K): 0.981 -0.064 ----- -1.439 -1.997 0.421 RESID 30 (F): 0.110 -0.628 ----- 0.772 -2.435 -0.298 RESID 31 (G): -0.388 ----- ----- -2.791 ----- 0.570 RESID 32 (E): -0.141 -0.061 ----- -1.020 -1.692 0.104 RESID 33 (G): 1.776 ----- ----- -3.630 ----- -0.031 RESID 34 (N): -2.230 -0.547 ----- -1.246 -2.000 0.211 RESID 35 (F): -3.405 0.096 ----- -2.648 -2.492 -1.289 RESID 36 (R): -0.839 -0.505 ----- -1.354 3.845 -0.149 RESID 37 (W): -2.820 -0.123 ----- -2.063 -1.908 0.041 RESID 38 (A): -3.293 0.585 ----- -1.875 -1.975 0.361 RESID 39 (I): -5.425 0.621 ----- -7.854 -6.363 0.458 RESID 40 (R): 0.875 0.145 ----- -3.022 -0.317 0.043 RESID 41 (M): ----- 0.476 ----- -4.853 -2.118 ----- RESID 42 (A): 3.124 0.483 ----- -2.274 -1.291 0.606 RESID 43 (N): 2.164 0.219 ----- -5.491 -2.665 0.481 RESID 44 (V): 0.219 -0.198 ----- -1.045 -2.869 0.684 RESID 45 (S): -1.803 0.202 ----- -2.920 -1.906 -0.096 RESID 46 (T): -2.379 0.027 ----- -3.084 -2.546 -0.224 RESID 47 (G): -1.653 ----- ----- -1.814 ----- -0.328 RESID 48 (R): 0.551 -0.041 ----- -3.598 -0.331 0.226 RESID 49 (E): 1.921 0.283 ----- -2.499 -0.557 0.050 RESID 50 (P): ----- ----- ----- 1.679 ----- ----- RESID 51 (G): -5.795 ----- ----- -3.222 ----- 0.194 RESID 52 (D): -4.176 -0.173 ----- -2.806 -5.562 -0.738 RESID 53 (I): 4.506 -0.059 ----- -2.571 -1.493 0.118 RESID 54 (P): ----- -0.057 ----- -2.692 -3.327 ----- RESID 55 (E): -6.538 -0.042 ----- -1.825 1.132 -0.167 RESID 56 (T): -9.091 0.276 ----- -4.594 0.644 0.055 RESID 57 (L): -6.734 0.274 ----- -1.403 -4.214 0.142 RESID 58 (D): -0.629 ----- ----- 0.628 -3.493 0.720 RESID 59 (Q): -1.389 -0.025 ----- -2.921 -2.877 0.169 RESID 60 (L): 0.858 0.112 ----- -3.258 5.815 0.224 RESID 61 (R): -1.002 -0.001 ----- -3.136 -1.218 1.300 RESID 62 (L): -1.717 -0.088 ----- -1.603 -3.400 0.015 RESID 63 (V): -0.999 0.103 ----- -2.849 -2.671 -0.525 RESID 64 (I): -1.013 -0.074 ----- -1.174 -2.988 0.570 RESID 65 (C): 1.472 0.344 ----- -3.592 -3.299 1.160 RESID 66 (D): -0.664 -0.129 ----- 0.680 -2.661 0.318 RESID 67 (L): -2.028 0.089 ----- -1.308 -9.205 0.588 RESID 69 (E): ----- 0.353 ----- -3.762 0.221 ----- RESID 70 (R): 2.595 0.422 ----- -7.111 0.055 0.037 RESID 71 (R): 3.047 -1.427 ----- -4.782 0.624 -0.007 RESID 73 (K): ----- -0.009 ----- -2.647 -1.715 ----- RESID 74 (F): -2.533 0.480 ----- -3.840 -3.343 0.798 RESID 75 (G): 4.245 ----- ----- -2.610 ----- 0.167 RESID 76 (S): -0.928 -0.379 ----- -2.377 -1.937 0.028 RESID 77 (S): -4.152 -0.164 ----- -3.760 -2.374 0.385 RESID 78 (K): -1.044 0.663 ----- -5.480 -2.979 0.234 RESID 79 (E): -0.571 0.168 ----- -1.375 -2.933 1.009 RESID 80 (I): -0.626 -0.085 ----- -1.530 -0.746 0.041 RESID 81 (D): 0.483 -0.032 ----- -2.113 -2.920 -0.175 RESID 82 (M): -0.155 0.415 ----- -4.743 -3.177 0.397 RESID 83 (A): 4.270 -0.047 ----- -1.151 -3.443 2.013 RESID 84 (I): -3.195 -0.278 ----- 0.618 -1.591 0.623 RESID 85 (V): 0.599 0.420 ----- -10.499 -1.708 -0.066 RESID 86 (T): 1.946 0.205 ----- -6.163 -2.777 -0.184 RESID 87 (L): -1.065 0.452 ----- -1.131 -9.278 0.057 RESID 88 (K): 0.091 0.430 ----- -3.340 -2.201 0.230 RESID 89 (V): -1.214 0.076 ----- -8.662 ----- 0.303 RESID 90 (F): -1.288 0.413 ----- -4.624 -2.641 -0.534 RESID 91 (A): -2.506 0.898 ----- -0.440 -2.262 0.677 RESID 92 (V): -5.004 -0.122 ----- -3.219 -1.068 0.015 RESID 93 (A): -1.366 0.500 ----- -4.454 -1.363 0.406 RESID 94 (G): -1.360 ----- ----- -1.684 ----- -0.654 RESID 95 (L): -0.974 0.017 ----- -2.802 -3.647 0.188 RESID 96 (L): -1.812 0.010 ----- -2.367 -3.674 -0.040 RESID 97 (N): -1.156 -0.141 ----- -3.150 -2.698 -0.885 RESID 98 (M): -1.304 0.170 ----- -4.990 -4.253 0.277 RESID 99 (T): 6.586 -0.324 ----- -1.370 -3.310 0.362 RESID 100 (V): ----- 0.063 ----- -4.315 ----- 0.579 RESID 101 (S): 7.275 0.121 ----- -2.932 -2.287 -0.529 RESID 102 (T): 0.188 0.602 ----- -3.600 -0.654 -0.225 RESID 103 (A): -2.988 -0.099 ----- -3.588 -3.126 -0.088 RESID 104 (A): -1.430 0.269 ----- -2.499 -1.745 0.251 RESID 105 (A): -0.391 0.301 ----- -2.740 -2.613 0.279 RESID 106 (A): 0.034 -0.698 ----- -3.529 -2.231 0.278 RESID 107 (E): 0.455 -0.163 ----- -1.856 -2.423 0.721 RESID 108 (N): -0.716 0.112 ----- -2.628 -3.069 -0.698 RESID 109 (M): 0.465 -0.016 ----- -0.933 -2.089 0.162 RESID 110 (Y): 0.349 -0.501 ----- -3.262 -2.654 0.507 RESID 111 (S): -2.399 0.274 ----- -2.107 -3.039 -0.685 RESID 112 (Q): 2.702 -0.002 ----- -2.501 -3.344 0.341 RESID 113 (M): -1.314 -0.376 ----- -1.409 -1.413 0.380 RESID 114 (G): -1.375 ----- ----- -2.911 ----- 0.329 RESID 115 (L): -3.744 0.123 ----- -2.011 -5.346 -0.277 RESID 116 (D): -2.876 0.206 ----- -2.977 -4.624 0.743 RESID 117 (T): -1.523 -0.373 ----- -2.212 -3.288 -0.980 RESID 118 (R): 4.448 -0.133 ----- -1.100 4.672 0.324 RESID 119 (P): ----- -2.353 ----- -4.079 ----- ----- RESID 120 (S): -0.167 0.017 ----- -3.599 -0.668 0.323 RESID 121 (M): 4.358 -0.289 ----- -2.169 -2.150 0.483 RESID 122 (K): ----- -0.362 ----- -2.523 ----- ----- RESID 123 (E): 1.694 ----- ----- -8.606 -0.993 -0.101 RESID 124 (A): 2.764 -0.221 ----- -1.843 -3.221 0.491 RESID 125 (G): 0.003 ----- ----- -1.520 ----- 0.115 RESID 126 (G): 1.681 ----- ----- -2.187 ----- 0.506 RESID 127 (K): -0.038 -0.162 ----- -3.626 -1.927 -0.234 RESID 128 (E): 2.909 ----- ----- -0.903 ----- 0.159 RESID 129 (E): 2.298 ----- ----- 0.300 -0.231 -0.198 RESID 130 (G): -2.950 ----- ----- -3.769 ----- 1.758 RESID 132 (P): ----- -0.207 ----- -2.363 -3.282 ----- RESID 133 (Q): 1.634 -0.289 ----- -3.162 -0.422 -0.340 RESID 134 (A): 2.674 -0.176 ----- -2.231 -3.505 0.520 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 116 Average Difference: 0.259 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 106 Average Difference: -0.002 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 7.654 ppm Count: 1 Average Difference: 7.654 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.287 ppm Count: 128 Average Difference: 2.582 +/- 2.042 ppm DATA CS_STAT_INFO CB RMS: 3.398 ppm Count: 105 Average Difference: 2.312 +/- 2.502 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 118 Average Difference: -0.145 +/- 0.493 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 118.493 0.873 RESID 3 (N): HA 4.583 4.583 4.971 -0.388 RESID 3 (N): CA 51.391 51.391 53.869 -2.478 RESID 3 (N): CB 35.712 35.712 40.553 -4.841 RESID 3 (N): H 8.596 8.596 8.530 0.066 RESID 4 (G): N 112.829 112.829 107.613 5.216 RESID 4 (G): CA 42.702 42.702 45.681 -2.979 RESID 4 (G): H 8.073 8.073 8.384 -0.311 RESID 5 (A): N 123.630 123.630 124.187 -0.557 RESID 5 (A): HA 4.403 4.403 4.754 -0.351 RESID 5 (A): CA 49.640 49.640 51.574 -1.934 RESID 5 (A): CB 16.414 16.414 19.434 -3.020 RESID 5 (A): H 8.008 8.008 7.923 0.085 RESID 6 (S): N 114.866 114.866 115.450 -0.584 RESID 6 (S): HA 4.270 4.270 4.760 -0.490 RESID 6 (S): CA 56.023 56.023 57.107 -1.084 RESID 6 (S): CB 60.936 60.936 64.491 -3.555 RESID 6 (S): H 8.293 8.293 7.976 0.317 RESID 7 (R): N 119.250 119.250 123.063 -3.813 RESID 7 (R): CA 59.506 59.506 59.643 -0.137 RESID 7 (R): CB 30.422 30.422 30.268 0.154 RESID 7 (R): H 8.305 8.305 8.972 -0.667 RESID 8 (D): N 119.662 119.662 119.243 0.419 RESID 8 (D): HA 4.153 4.153 4.440 -0.287 RESID 8 (D): CA 56.554 56.554 58.431 -1.877 RESID 8 (D): CB 26.501 26.501 40.675 -14.174 RESID 8 (D): H 7.915 7.915 8.763 -0.848 RESID 9 (W): N 121.861 121.861 121.674 0.187 RESID 9 (W): HA 4.116 4.116 4.525 -0.409 RESID 9 (W): CA 55.962 55.962 59.655 -3.693 RESID 9 (W): CB 28.022 28.022 29.756 -1.734 RESID 9 (W): H 8.222 8.222 7.989 0.233 RESID 10 (K): N 118.681 118.681 120.334 -1.653 RESID 10 (K): HA 4.282 4.282 3.834 0.448 RESID 10 (K): CA 58.899 58.899 59.994 -1.095 RESID 10 (K): CB 28.039 28.039 32.420 -4.381 RESID 10 (K): H 8.003 8.003 8.154 -0.151 RESID 11 (M): N 119.366 119.366 118.287 1.079 RESID 11 (M): HA 4.559 4.559 4.163 0.396 RESID 11 (M): CA 53.485 53.485 58.298 -4.813 RESID 11 (M): H 8.041 8.041 8.282 -0.241 RESID 12 (A): N 122.650 122.650 122.741 -0.091 RESID 12 (A): HA 4.209 4.209 4.036 0.173 RESID 12 (A): CA 59.799 59.799 54.975 4.824 RESID 12 (A): CB 17.772 17.772 18.324 -0.552 RESID 12 (A): H 7.904 7.904 7.842 0.062 RESID 13 (I): N 117.322 117.322 117.385 -0.063 RESID 13 (I): CA 64.578 64.578 62.797 1.780 RESID 13 (I): CB 28.903 28.903 36.623 -7.720 RESID 13 (I): H 8.380 8.380 8.057 0.323 RESID 15 (R): CA 59.916 59.916 57.770 2.146 RESID 16 (C): N 116.263 116.263 119.829 -3.566 RESID 16 (C): HA 4.045 4.045 4.176 -0.131 RESID 16 (C): CA 59.784 59.784 62.111 -2.328 RESID 16 (C): CB 28.810 28.810 27.090 1.720 RESID 16 (C): H 7.799 7.799 8.030 -0.231 RESID 17 (S): N 114.606 114.606 116.542 -1.936 RESID 17 (S): HA 4.952 4.952 4.449 0.503 RESID 17 (S): CA 58.171 58.171 61.325 -3.154 RESID 17 (S): CB 60.740 60.740 63.135 -2.395 RESID 17 (S): H 7.830 7.830 8.342 -0.512 RESID 18 (N): N 116.143 116.143 119.579 -3.436 RESID 18 (N): HA 5.008 5.008 4.836 0.172 RESID 18 (N): CA 50.475 50.475 52.950 -2.475 RESID 18 (N): CB 37.289 37.289 38.639 -1.350 RESID 18 (N): H 7.557 7.557 7.851 -0.294 RESID 19 (V): N 121.616 121.616 120.044 1.572 RESID 19 (V): HA 3.499 3.499 4.202 -0.703 RESID 19 (V): CA 59.730 59.730 60.268 -0.538 RESID 19 (V): CB 29.042 29.042 33.778 -4.736 RESID 19 (V): H 7.919 7.919 7.704 0.215 RESID 20 (A): N 129.139 129.139 128.892 0.247 RESID 20 (A): HA 4.795 4.795 4.760 0.035 RESID 20 (A): C 169.500 169.500 177.712 -8.212 RESID 20 (A): CA 49.415 49.415 49.686 -0.271 RESID 20 (A): CB 17.716 17.716 22.330 -4.614 RESID 20 (A): H 8.150 8.150 7.224 0.926 RESID 21 (V): N 120.390 120.390 119.358 1.032 RESID 21 (V): HA 3.767 3.767 3.817 -0.050 RESID 21 (V): CA 63.578 63.578 64.786 -1.208 RESID 21 (V): CB 29.746 29.746 31.409 -1.663 RESID 21 (V): H 8.319 8.319 8.449 -0.130 RESID 22 (G): N 108.884 108.884 103.952 4.932 RESID 22 (G): CA 41.968 41.968 44.910 -2.942 RESID 22 (G): H 8.221 8.221 7.156 1.065 RESID 23 (V): N 117.439 117.439 119.962 -2.523 RESID 23 (V): HA 4.238 4.238 4.003 0.235 RESID 23 (V): CA 59.088 59.088 62.713 -3.625 RESID 23 (V): CB 30.434 30.434 32.535 -2.101 RESID 23 (V): H 8.003 8.003 8.589 -0.586 RESID 24 (G): N 112.616 112.616 107.039 5.577 RESID 24 (G): CA 42.779 42.779 44.906 -2.127 RESID 24 (G): H 8.716 8.716 7.734 0.982 RESID 25 (G): N 108.753 108.753 107.327 1.426 RESID 25 (G): CA 42.000 42.000 45.786 -3.786 RESID 25 (G): H 8.286 8.286 8.331 -0.045 RESID 26 (K): HA 4.376 4.376 4.445 -0.069 RESID 26 (K): CA 53.512 53.512 55.906 -2.394 RESID 27 (S): HA 4.922 4.922 4.714 0.208 RESID 27 (S): CA 56.876 56.876 57.678 -0.802 RESID 27 (S): CB 64.578 64.578 64.862 -0.284 RESID 27 (S): H 7.831 7.831 7.963 -0.132 RESID 28 (K): N 122.919 122.919 120.015 2.904 RESID 28 (K): HA 4.184 4.184 4.540 -0.356 RESID 28 (K): CA 56.539 56.539 54.926 1.613 RESID 28 (K): CB 33.366 33.366 35.047 -1.681 RESID 28 (K): H 8.589 8.589 8.435 0.154 RESID 29 (K): N 120.917 120.917 119.567 1.350 RESID 29 (K): HA 4.383 4.383 4.863 -0.480 RESID 29 (K): CA 53.535 53.535 54.364 -0.829 RESID 29 (K): CB 32.076 32.076 34.873 -2.797 RESID 29 (K): H 8.471 8.471 8.163 0.308 RESID 30 (F): N 119.366 119.366 118.014 1.352 RESID 30 (F): HA 3.858 3.858 4.661 -0.803 RESID 30 (F): CA 58.172 58.172 55.998 2.174 RESID 30 (F): CB 38.242 38.242 41.240 -2.998 RESID 30 (F): H 8.000 8.000 7.873 0.127 RESID 31 (G): N 106.991 106.991 104.746 2.245 RESID 31 (G): CA 40.936 40.936 43.827 -2.891 RESID 31 (G): H 8.404 8.404 7.754 0.650 RESID 32 (E): N 120.491 120.491 120.378 0.113 RESID 32 (E): HA 4.112 4.112 4.002 0.110 RESID 32 (E): CA 58.171 58.171 59.364 -1.193 RESID 32 (E): CB 27.306 27.306 29.332 -2.026 RESID 32 (E): H 9.168 9.168 8.683 0.485 RESID 33 (G): N 109.241 109.241 107.217 2.024 RESID 33 (G): CA 43.591 43.591 46.694 -3.103 RESID 33 (G): H 8.613 8.613 8.402 0.211 RESID 34 (N): N 118.241 118.241 120.557 -2.316 RESID 34 (N): HA 4.038 4.038 4.442 -0.404 RESID 34 (N): CA 54.463 54.463 55.601 -1.138 RESID 34 (N): CB 36.394 36.394 38.122 -1.728 RESID 34 (N): H 7.897 7.897 7.882 0.015 RESID 35 (F): N 117.116 117.116 118.771 -1.655 RESID 35 (F): HA 4.088 4.088 4.188 -0.100 RESID 35 (F): CA 59.312 59.312 60.162 -0.850 RESID 35 (F): CB 35.828 35.828 37.630 -1.802 RESID 35 (F): H 7.180 7.180 7.418 -0.238 RESID 36 (R): N 117.825 117.825 119.349 -1.524 RESID 36 (R): HA 3.572 3.572 4.029 -0.457 RESID 36 (R): CA 58.242 58.242 60.111 -1.869 RESID 36 (R): CB 33.997 33.997 29.919 4.079 RESID 36 (R): H 8.278 8.278 8.026 0.252 RESID 37 (W): N 118.845 118.845 121.529 -2.684 RESID 37 (W): HA 4.134 4.134 4.227 -0.093 RESID 37 (W): CA 58.900 58.900 61.243 -2.343 RESID 37 (W): CB 27.449 27.449 29.244 -1.796 RESID 37 (W): H 8.106 8.106 8.037 0.069 RESID 38 (A): N 119.609 119.609 122.892 -3.283 RESID 38 (A): HA 4.429 4.429 3.735 0.694 RESID 38 (A): CA 52.894 52.894 54.979 -2.085 RESID 38 (A): CB 16.399 16.399 18.655 -2.256 RESID 38 (A): H 8.332 8.332 8.000 0.332 RESID 39 (I): N 114.866 114.866 119.403 -4.537 RESID 39 (I): HA 4.364 4.364 3.573 0.791 RESID 39 (I): CA 55.584 55.584 66.021 -10.437 RESID 39 (I): CB 31.492 31.492 37.747 -6.255 RESID 39 (I): H 8.161 8.161 8.421 -0.260 RESID 40 (R): N 120.240 120.240 118.915 1.325 RESID 40 (R): HA 4.066 4.066 4.138 -0.072 RESID 40 (R): CA 56.639 56.639 59.304 -2.665 RESID 40 (R): CB 29.809 29.809 29.971 -0.162 RESID 40 (R): H 8.446 8.446 8.268 0.178 RESID 41 (M): HA 4.305 4.305 3.874 0.431 RESID 41 (M): CA 53.585 53.585 58.222 -4.637 RESID 41 (M): CB 29.902 29.902 31.915 -2.013 RESID 42 (A): N 122.782 122.782 122.022 0.760 RESID 42 (A): HA 4.548 4.548 3.989 0.559 RESID 42 (A): CA 52.276 52.276 54.799 -2.523 RESID 42 (A): CB 16.860 16.860 18.194 -1.334 RESID 42 (A): H 8.556 8.556 7.812 0.744 RESID 43 (N): N 119.366 119.366 116.841 2.525 RESID 43 (N): HA 4.694 4.694 4.454 0.240 RESID 43 (N): CA 50.337 50.337 55.579 -5.242 RESID 43 (N): CB 35.691 35.691 37.948 -2.257 RESID 43 (N): H 8.613 8.613 8.129 0.484 RESID 44 (V): N 118.466 118.466 118.755 -0.289 RESID 44 (V): HA 3.899 3.899 3.931 -0.032 RESID 44 (V): CA 63.094 63.094 65.490 -2.396 RESID 44 (V): CB 28.921 28.921 31.486 -2.565 RESID 44 (V): H 8.464 8.464 7.820 0.644 RESID 45 (S): N 113.763 113.763 116.099 -2.336 RESID 45 (S): HA 4.328 4.328 4.118 0.210 RESID 45 (S): CA 58.553 58.553 61.622 -3.069 RESID 45 (S): CB 61.343 61.343 63.153 -1.810 RESID 45 (S): H 7.963 7.963 8.387 -0.424 RESID 46 (T): N 106.729 106.729 110.563 -3.834 RESID 46 (T): HA 4.602 4.602 4.426 0.176 RESID 46 (T): CA 58.026 58.026 63.073 -5.047 RESID 46 (T): CB 67.285 67.285 69.892 -2.607 RESID 46 (T): H 7.560 7.560 7.834 -0.274 RESID 47 (G): N 109.384 109.384 108.804 0.580 RESID 47 (G): CA 43.809 43.809 45.063 -1.254 RESID 47 (G): H 7.539 7.539 7.370 0.170 RESID 48 (R): N 120.563 120.563 119.720 0.843 RESID 48 (R): HA 4.353 4.353 4.339 0.014 RESID 48 (R): CA 52.339 52.339 55.396 -3.057 RESID 48 (R): CB 29.760 29.760 32.575 -2.815 RESID 48 (R): H 8.220 8.220 8.100 0.120 RESID 49 (E): N 122.874 122.874 117.475 5.399 RESID 49 (E): HA 4.322 4.322 4.168 0.154 RESID 49 (E): CA 54.134 54.134 56.670 -2.536 RESID 49 (E): CB 29.104 29.104 28.373 0.731 RESID 49 (E): H 8.661 8.661 8.755 -0.094 RESID 50 (P): CA 65.894 65.894 64.342 1.552 RESID 51 (G): N 102.859 102.859 107.678 -4.819 RESID 51 (G): CA 42.077 42.077 44.385 -2.308 RESID 51 (G): H 8.368 8.368 8.174 0.194 RESID 52 (D): N 120.491 120.491 121.255 -0.764 RESID 52 (D): HA 4.380 4.380 4.765 -0.385 RESID 52 (D): CA 51.681 51.681 53.269 -1.588 RESID 52 (D): CB 37.801 37.801 43.924 -6.123 RESID 52 (D): H 7.204 7.204 7.702 -0.498 RESID 53 (I): N 127.662 127.662 121.424 6.238 RESID 53 (I): HA 4.530 4.530 4.678 -0.148 RESID 53 (I): CA 54.127 54.127 57.871 -3.744 RESID 53 (I): CB 35.495 35.495 37.034 -1.539 RESID 53 (I): H 8.255 8.255 8.090 0.165 RESID 54 (P): HA 4.486 4.486 4.544 -0.058 RESID 54 (P): CA 60.119 60.119 62.539 -2.421 RESID 54 (P): CB 28.795 28.795 32.792 -3.997 RESID 55 (E): N 117.116 117.116 122.618 -5.502 RESID 55 (E): HA 4.506 4.506 4.429 0.077 RESID 55 (E): CA 54.283 54.283 55.845 -1.562 RESID 55 (E): CB 29.682 29.682 29.068 0.614 RESID 55 (E): H 8.580 8.580 8.580 0.000 RESID 56 (T): N 105.122 105.122 116.211 -11.089 RESID 56 (T): HA 4.832 4.832 4.506 0.326 RESID 56 (T): CA 55.381 55.381 61.477 -6.096 RESID 56 (T): CB 70.771 70.771 70.667 0.104 RESID 56 (T): H 7.367 7.367 7.725 -0.358 RESID 57 (L): N 122.564 122.564 128.819 -6.255 RESID 57 (L): HA 4.432 4.432 4.235 0.197 RESID 57 (L): CA 55.409 55.409 56.662 -1.253 RESID 57 (L): CB 37.861 37.861 41.928 -4.067 RESID 57 (L): H 9.222 9.222 8.844 0.378 RESID 58 (D): N 119.366 119.366 119.976 -0.610 RESID 58 (D): CA 58.280 58.280 57.941 0.339 RESID 58 (D): CB 37.357 37.357 40.827 -3.470 RESID 58 (D): H 8.570 8.570 8.004 0.566 RESID 59 (Q): N 118.241 118.241 119.540 -1.299 RESID 59 (Q): HA 4.032 4.032 4.073 -0.041 RESID 59 (Q): CA 55.917 55.917 59.047 -3.130 RESID 59 (Q): CB 26.074 26.074 28.872 -2.798 RESID 59 (Q): H 7.823 7.823 7.634 0.189 RESID 60 (L): N 121.691 121.691 120.485 1.206 RESID 60 (L): HA 4.079 4.079 3.949 0.130 RESID 60 (L): CA 55.271 55.271 58.380 -3.109 RESID 60 (L): CB 47.637 47.637 41.844 5.793 RESID 60 (L): H 8.187 8.187 7.967 0.220 RESID 61 (R): N 117.960 117.960 119.410 -1.450 RESID 61 (R): HA 4.066 4.066 4.089 -0.023 RESID 61 (R): CA 56.182 56.182 59.267 -3.084 RESID 61 (R): CB 28.916 28.916 29.843 -0.926 RESID 61 (R): H 9.133 9.133 7.906 1.227 RESID 62 (L): N 118.408 118.408 119.592 -1.184 RESID 62 (L): HA 4.026 4.026 4.209 -0.183 RESID 62 (L): CA 56.080 56.080 56.888 -0.808 RESID 62 (L): CB 38.364 38.364 41.200 -2.836 RESID 62 (L): H 7.817 7.817 7.887 -0.070 RESID 63 (V): N 119.177 119.177 120.723 -1.546 RESID 63 (V): HA 3.537 3.537 3.640 -0.103 RESID 63 (V): CA 64.501 64.501 67.001 -2.500 RESID 63 (V): CB 28.884 28.884 31.389 -2.505 RESID 63 (V): H 7.368 7.368 7.767 -0.399 RESID 64 (I): N 119.068 119.068 120.478 -1.410 RESID 64 (I): HA 3.540 3.540 3.637 -0.097 RESID 64 (I): CA 64.481 64.481 65.011 -0.530 RESID 64 (I): CB 34.712 34.712 37.911 -3.199 RESID 64 (I): H 8.320 8.320 7.915 0.405 RESID 65 (C): N 119.131 119.131 118.774 0.357 RESID 65 (C): HA 4.330 4.330 4.037 0.293 RESID 65 (C): CA 60.908 60.908 64.218 -3.310 RESID 65 (C): CB 23.892 23.892 27.458 -3.566 RESID 65 (C): H 9.076 9.076 7.908 1.168 RESID 66 (D): N 120.537 120.537 120.699 -0.162 RESID 66 (D): HA 4.312 4.312 4.357 -0.045 RESID 66 (D): CA 57.764 57.764 56.968 0.796 RESID 66 (D): CB 38.185 38.185 40.624 -2.439 RESID 66 (D): H 8.512 8.512 7.948 0.564 RESID 67 (L): N 119.364 119.364 120.885 -1.521 RESID 67 (L): HA 3.970 3.970 3.972 -0.002 RESID 67 (L): CA 56.986 56.986 58.155 -1.169 RESID 67 (L): CB 32.746 32.746 41.972 -9.226 RESID 67 (L): H 8.971 8.971 8.520 0.451 RESID 69 (E): HA 4.429 4.429 4.042 0.387 RESID 69 (E): CA 55.765 55.765 59.819 -4.053 RESID 69 (E): CB 29.801 29.801 29.738 0.063 RESID 70 (R): N 122.186 122.186 119.965 2.221 RESID 70 (R): HA 4.486 4.486 4.073 0.413 RESID 70 (R): CA 52.533 52.533 59.177 -6.644 RESID 70 (R): CB 30.341 30.341 30.154 0.187 RESID 70 (R): H 8.345 8.345 8.031 0.314 RESID 71 (R): N 121.616 121.616 118.112 3.504 RESID 71 (R): HA 2.624 2.624 4.071 -1.447 RESID 71 (R): CA 54.179 54.179 58.842 -4.663 RESID 71 (R): CB 30.007 30.007 29.567 0.440 RESID 71 (R): H 8.480 8.480 8.551 -0.071 RESID 73 (K): HA 4.072 4.072 4.060 0.012 RESID 73 (K): CA 55.976 55.976 58.309 -2.333 RESID 73 (K): CB 30.752 30.752 32.024 -1.272 RESID 74 (F): N 115.001 115.001 117.357 -2.356 RESID 74 (F): HA 4.822 4.822 4.327 0.495 RESID 74 (F): CA 55.121 55.121 59.331 -4.210 RESID 74 (F): CB 37.587 37.587 40.538 -2.950 RESID 74 (F): H 8.530 8.530 7.723 0.807 RESID 75 (G): N 110.366 110.366 105.411 4.955 RESID 75 (G): CA 42.004 42.004 44.477 -2.474 RESID 75 (G): H 7.799 7.799 7.553 0.246 RESID 76 (S): N 113.283 113.283 115.085 -1.802 RESID 76 (S): HA 4.523 4.523 5.013 -0.490 RESID 76 (S): CA 54.361 54.361 57.136 -2.775 RESID 76 (S): CB 61.887 61.887 64.246 -2.359 RESID 76 (S): H 8.417 8.417 8.368 0.049 RESID 77 (S): N 114.950 114.950 119.269 -4.319 RESID 77 (S): HA 4.535 4.535 4.868 -0.333 RESID 77 (S): CA 53.833 53.833 57.147 -3.314 RESID 77 (S): CB 63.488 63.488 64.931 -1.443 RESID 77 (S): H 8.428 8.428 7.955 0.473 RESID 78 (K): N 122.032 122.032 124.114 -2.082 RESID 78 (K): HA 4.675 4.675 4.000 0.675 RESID 78 (K): CA 54.127 54.127 58.981 -4.854 RESID 78 (K): CB 29.235 29.235 32.169 -2.934 RESID 78 (K): H 9.044 9.044 8.867 0.177 RESID 79 (E): N 118.232 118.232 120.107 -1.875 RESID 79 (E): HA 4.292 4.292 4.110 0.182 RESID 79 (E): CA 58.104 58.104 59.333 -1.229 RESID 79 (E): CB 26.846 26.846 29.865 -3.019 RESID 79 (E): H 8.795 8.795 7.789 1.006 RESID 80 (I): N 120.491 120.491 120.073 0.418 RESID 80 (I): HA 3.729 3.729 3.832 -0.103 RESID 80 (I): CA 62.466 62.466 63.691 -1.225 RESID 80 (I): CB 36.109 36.109 36.880 -0.771 RESID 80 (I): H 7.892 7.892 7.714 0.178 RESID 81 (D): N 120.491 120.491 120.246 0.245 RESID 81 (D): HA 4.306 4.306 4.341 -0.035 RESID 81 (D): CA 55.374 55.374 57.400 -2.026 RESID 81 (D): CB 37.376 37.376 40.851 -3.475 RESID 81 (D): H 8.424 8.424 8.552 -0.128 RESID 82 (M): N 118.588 118.588 118.163 0.425 RESID 82 (M): HA 4.610 4.610 4.097 0.513 RESID 82 (M): CA 54.472 54.472 59.077 -4.605 RESID 82 (M): CB 29.557 29.557 32.537 -2.980 RESID 82 (M): H 8.215 8.215 8.051 0.164 RESID 83 (A): N 127.525 127.525 123.564 3.961 RESID 83 (A): HA 4.099 4.099 4.186 -0.087 RESID 83 (A): CA 53.908 53.908 55.145 -1.237 RESID 83 (A): CB 14.810 14.810 18.284 -3.474 RESID 83 (A): H 10.165 10.165 7.780 2.385 RESID 84 (I): N 115.968 115.968 118.470 -2.502 RESID 84 (I): HA 3.534 3.534 3.684 -0.150 RESID 84 (I): CA 64.377 64.377 65.292 -0.915 RESID 84 (I): CB 35.417 35.417 37.826 -2.409 RESID 84 (I): H 8.437 8.437 7.807 0.630 RESID 85 (V): N 117.106 117.106 119.723 -2.617 RESID 85 (V): HA 4.045 4.045 3.655 0.390 RESID 85 (V): CA 55.925 55.925 66.631 -10.706 RESID 85 (V): CB 29.185 29.185 30.805 -1.620 RESID 85 (V): H 7.835 7.835 7.844 -0.009 RESID 86 (T): N 116.673 116.673 114.641 2.032 RESID 86 (T): HA 4.181 4.181 4.138 0.043 RESID 86 (T): CA 59.627 59.627 66.358 -6.731 RESID 86 (T): CB 65.856 65.856 68.950 -3.094 RESID 86 (T): H 8.254 8.254 8.257 -0.003 RESID 87 (L): N 121.447 121.447 122.518 -1.071 RESID 87 (L): HA 4.582 4.582 4.156 0.426 RESID 87 (L): CA 56.856 56.856 57.934 -1.077 RESID 87 (L): CB 31.825 31.825 41.263 -9.438 RESID 87 (L): H 7.913 7.913 8.036 -0.123 RESID 88 (K): N 119.505 119.505 119.671 -0.166 RESID 88 (K): HA 4.141 4.141 3.749 0.392 RESID 88 (K): CA 56.070 56.070 59.742 -3.672 RESID 88 (K): CB 29.887 29.887 32.365 -2.478 RESID 88 (K): H 7.970 7.970 7.610 0.360 RESID 89 (V): N 119.366 119.366 119.492 -0.126 RESID 89 (V): HA 3.820 3.820 3.585 0.235 RESID 89 (V): CA 56.956 56.956 66.815 -9.859 RESID 89 (V): H 8.082 8.082 7.835 0.247 RESID 90 (F): N 119.366 119.366 120.063 -0.697 RESID 90 (F): HA 4.424 4.424 3.962 0.462 RESID 90 (F): CA 55.151 55.151 59.285 -4.133 RESID 90 (F): CB 35.630 35.630 38.255 -2.625 RESID 90 (F): H 8.104 8.104 8.607 -0.503 RESID 91 (A): N 118.916 118.916 121.898 -2.982 RESID 91 (A): HA 4.516 4.516 3.600 0.916 RESID 91 (A): CA 54.412 54.412 55.023 -0.611 RESID 91 (A): CB 15.890 15.890 17.942 -2.052 RESID 91 (A): H 8.187 8.187 7.444 0.743 RESID 92 (V): N 113.741 113.741 119.205 -5.464 RESID 92 (V): HA 3.587 3.587 3.599 -0.012 RESID 92 (V): CA 63.579 63.579 67.363 -3.784 RESID 92 (V): CB 30.792 30.792 31.672 -0.880 RESID 92 (V): H 8.196 8.196 7.724 0.472 RESID 93 (A): N 119.366 119.366 120.363 -0.997 RESID 93 (A): HA 4.694 4.694 4.264 0.430 RESID 93 (A): CA 50.281 50.281 54.571 -4.290 RESID 93 (A): CB 16.715 16.715 18.124 -1.409 RESID 93 (A): H 8.564 8.564 8.366 0.198 RESID 94 (G): N 104.958 104.958 107.440 -2.482 RESID 94 (G): CA 43.924 43.924 45.979 -2.055 RESID 94 (G): H 6.940 6.940 7.339 -0.399 RESID 95 (L): N 120.679 120.679 121.426 -0.747 RESID 95 (L): HA 4.005 4.005 4.097 -0.092 RESID 95 (L): CA 54.404 54.404 57.220 -2.816 RESID 95 (L): CB 38.225 38.225 41.102 -2.877 RESID 95 (L): H 7.724 7.724 8.005 -0.281 RESID 96 (L): N 115.261 115.261 117.104 -1.843 RESID 96 (L): HA 4.275 4.275 4.312 -0.037 RESID 96 (L): CA 52.270 52.270 54.656 -2.386 RESID 96 (L): CB 38.686 38.686 42.308 -3.622 RESID 96 (L): H 7.723 7.723 7.687 0.036 RESID 97 (N): N 112.672 112.672 114.224 -1.552 RESID 97 (N): HA 4.241 4.241 4.422 -0.181 RESID 97 (N): CA 51.200 51.200 54.065 -2.865 RESID 97 (N): CB 34.445 34.445 37.192 -2.747 RESID 97 (N): H 6.694 6.694 7.411 -0.717 RESID 98 (M): N 115.968 115.968 116.674 -0.706 RESID 98 (M): HA 4.614 4.614 4.494 0.120 RESID 98 (M): CA 51.685 51.685 56.414 -4.729 RESID 98 (M): CB 29.808 29.808 33.479 -3.671 RESID 98 (M): H 8.168 8.168 7.500 0.668 RESID 99 (T): N 118.683 118.683 116.761 1.922 RESID 99 (T): HA 4.184 4.184 4.450 -0.266 RESID 99 (T): CA 59.813 59.813 60.790 -0.977 RESID 99 (T): CB 65.438 65.438 68.243 -2.805 RESID 99 (T): H 8.562 8.562 8.388 0.174 RESID 100 (V): HA 4.119 4.119 4.105 0.014 RESID 100 (V): CA 56.702 56.702 61.973 -5.271 RESID 100 (V): H 8.392 8.392 7.663 0.729 RESID 101 (S): N 121.736 121.736 120.306 1.430 RESID 101 (S): HA 4.645 4.645 4.830 -0.185 RESID 101 (S): CA 56.852 56.852 58.082 -1.230 RESID 101 (S): CB 61.739 61.739 63.487 -1.748 RESID 101 (S): H 8.079 8.079 8.721 -0.642 RESID 102 (T): N 110.147 110.147 110.241 -0.094 RESID 102 (T): HA 5.450 5.450 4.787 0.663 RESID 102 (T): CA 56.522 56.522 60.620 -4.098 RESID 102 (T): CB 71.007 71.007 71.109 -0.102 RESID 102 (T): H 7.276 7.276 7.252 0.024 RESID 103 (A): N 124.013 124.013 129.128 -5.115 RESID 103 (A): HA 3.954 3.954 4.008 -0.054 RESID 103 (A): CA 52.278 52.278 55.425 -3.147 RESID 103 (A): CB 15.684 15.684 18.719 -3.035 RESID 103 (A): H 8.433 8.433 8.415 0.018 RESID 104 (A): N 119.649 119.649 120.346 -0.697 RESID 104 (A): HA 4.286 4.286 4.091 0.195 RESID 104 (A): CA 52.302 52.302 54.485 -2.183 RESID 104 (A): CB 16.520 16.520 18.288 -1.768 RESID 104 (A): H 8.474 8.474 8.246 0.228 RESID 105 (A): N 120.587 120.587 121.009 -0.422 RESID 105 (A): HA 4.264 4.264 3.971 0.293 RESID 105 (A): CA 52.198 52.198 54.752 -2.554 RESID 105 (A): CB 15.745 15.745 18.477 -2.732 RESID 105 (A): H 8.050 8.050 7.621 0.429 RESID 106 (A): N 121.752 121.752 121.573 0.179 RESID 106 (A): HA 3.267 3.267 3.936 -0.669 RESID 106 (A): CA 51.511 51.511 55.257 -3.746 RESID 106 (A): CB 16.048 16.048 18.372 -2.324 RESID 106 (A): H 8.071 8.071 7.913 0.158 RESID 107 (E): N 119.133 119.133 118.179 0.954 RESID 107 (E): HA 3.859 3.859 4.061 -0.202 RESID 107 (E): CA 57.335 57.335 59.092 -1.757 RESID 107 (E): CB 27.109 27.109 29.578 -2.469 RESID 107 (E): H 8.711 8.711 8.046 0.665 RESID 108 (N): N 118.306 118.306 119.070 -0.764 RESID 108 (N): HA 4.601 4.601 4.492 0.109 RESID 108 (N): CA 53.971 53.971 56.319 -2.348 RESID 108 (N): CB 35.452 35.452 38.390 -2.938 RESID 108 (N): H 8.045 8.045 8.131 -0.086 RESID 109 (M): N 120.038 120.038 119.673 0.365 RESID 109 (M): HA 4.305 4.305 4.221 0.084 RESID 109 (M): CA 55.602 55.602 58.772 -3.170 RESID 109 (M): CB 29.771 29.771 32.733 -2.962 RESID 109 (M): H 8.401 8.401 7.860 0.541 RESID 110 (Y): N 121.616 121.616 120.381 1.235 RESID 110 (Y): HA 3.663 3.663 4.076 -0.413 RESID 110 (Y): CA 58.925 58.925 61.983 -3.058 RESID 110 (Y): CB 35.926 35.926 38.361 -2.435 RESID 110 (Y): H 8.651 8.651 8.490 0.161 RESID 111 (S): N 110.621 110.621 113.506 -2.885 RESID 111 (S): HA 4.540 4.540 4.094 0.446 RESID 111 (S): CA 58.395 58.395 61.478 -3.083 RESID 111 (S): CB 60.600 60.600 63.330 -2.730 RESID 111 (S): H 7.394 7.394 8.429 -1.035 RESID 112 (Q): N 125.643 125.643 120.184 5.459 RESID 112 (Q): HA 4.059 4.059 4.024 0.035 RESID 112 (Q): CA 56.083 56.083 58.228 -2.145 RESID 112 (Q): CB 25.645 25.645 28.713 -3.068 RESID 112 (Q): H 8.774 8.774 7.778 0.996 RESID 113 (M): N 114.866 114.866 116.630 -1.764 RESID 113 (M): HA 4.275 4.275 4.333 -0.058 RESID 113 (M): CA 53.246 53.246 56.475 -3.229 RESID 113 (M): CB 31.365 31.365 33.831 -2.466 RESID 113 (M): H 8.070 8.070 7.814 0.256 RESID 114 (G): N 107.252 107.252 106.575 0.677 RESID 114 (G): CA 42.960 42.960 45.216 -2.256 RESID 114 (G): H 8.012 8.012 7.679 0.333 RESID 115 (L): N 114.939 114.939 117.509 -2.570 RESID 115 (L): HA 3.875 3.875 4.385 -0.509 RESID 115 (L): CA 53.209 53.209 54.461 -1.252 RESID 115 (L): CB 35.458 35.458 42.198 -6.740 RESID 115 (L): H 7.447 7.447 7.931 -0.484 RESID 116 (D): N 116.423 116.423 120.478 -4.055 RESID 116 (D): HA 4.670 4.670 4.778 -0.108 RESID 116 (D): CA 52.303 52.303 55.634 -3.331 RESID 116 (D): CB 37.319 37.319 43.151 -5.832 RESID 116 (D): H 8.518 8.518 7.329 1.189 RESID 117 (T): N 113.582 113.582 114.897 -1.315 RESID 117 (T): HA 4.194 4.194 4.559 -0.365 RESID 117 (T): CA 58.925 58.925 61.650 -2.725 RESID 117 (T): CB 67.320 67.320 69.279 -1.959 RESID 117 (T): H 7.240 7.240 8.292 -1.052 RESID 118 (R): N 126.068 126.068 122.023 4.045 RESID 118 (R): HA 4.566 4.566 4.626 -0.060 RESID 118 (R): CA 52.343 52.343 54.971 -2.628 RESID 118 (R): CB 33.708 33.708 31.475 2.233 RESID 118 (R): H 8.711 8.711 7.766 0.945 RESID 119 (P): HA 2.078 2.078 4.678 -2.600 RESID 119 (P): CA 60.043 60.043 62.985 -2.942 RESID 120 (S): N 116.251 116.251 117.749 -1.498 RESID 120 (S): HA 4.385 4.385 4.756 -0.371 RESID 120 (S): CA 55.352 55.352 57.036 -1.684 RESID 120 (S): CB 61.037 61.037 64.608 -3.571 RESID 120 (S): H 8.385 8.385 8.328 0.057 RESID 121 (M): N 123.171 123.171 122.333 0.838 RESID 121 (M): HA 4.289 4.289 4.517 -0.228 RESID 121 (M): CA 53.282 53.282 54.978 -1.696 RESID 121 (M): CB 30.755 30.755 31.172 -0.417 RESID 121 (M): H 8.297 8.297 8.506 -0.209 RESID 122 (K): HA 4.258 4.258 4.594 -0.336 RESID 122 (K): CA 53.669 53.669 55.725 -2.056 RESID 123 (E): N 122.135 122.135 120.965 1.170 RESID 123 (E): CA 47.903 47.903 55.702 -7.799 RESID 123 (E): CB 30.404 30.404 32.184 -1.780 RESID 123 (E): H 8.505 8.505 8.514 -0.009 RESID 124 (A): N 125.340 125.340 122.463 2.877 RESID 124 (A): HA 4.331 4.331 4.612 -0.281 RESID 124 (A): CA 49.833 49.833 51.984 -2.151 RESID 124 (A): CB 16.665 16.665 20.380 -3.715 RESID 124 (A): H 8.422 8.422 8.393 0.029 RESID 125 (G): N 108.426 108.426 108.124 0.302 RESID 125 (G): CA 42.741 42.741 45.734 -2.993 RESID 125 (G): H 8.401 8.401 8.301 0.100 RESID 126 (G): N 109.792 109.792 112.263 -2.471 RESID 126 (G): CA 42.247 42.247 45.089 -2.842 RESID 126 (G): H 8.515 8.515 8.221 0.294 RESID 127 (K): N 120.366 120.366 122.439 -2.073 RESID 127 (K): HA 4.321 4.321 4.105 0.216 RESID 127 (K): CA 53.544 53.544 56.784 -3.240 RESID 127 (K): CB 30.352 30.352 32.499 -2.147 RESID 127 (K): H 8.244 8.244 8.499 -0.255 RESID 128 (E): N 122.270 122.270 124.358 -2.088 RESID 128 (E): CA 56.044 56.044 56.182 -0.138 RESID 128 (E): H 8.559 8.559 8.550 0.009 RESID 129 (E): N 122.282 122.282 121.582 0.700 RESID 129 (E): CA 56.536 56.536 56.950 -0.415 RESID 129 (E): CB 30.189 30.189 31.846 -1.657 RESID 129 (E): H 8.027 8.027 8.426 -0.399 RESID 130 (G): N 110.258 110.258 112.358 -2.100 RESID 130 (G): CA 41.661 41.661 44.947 -3.286 RESID 130 (G): H 10.190 10.190 8.460 1.730 RESID 132 (P): HA 4.379 4.379 4.481 -0.102 RESID 132 (P): CA 60.469 60.469 63.007 -2.538 RESID 132 (P): CB 29.231 29.231 32.227 -2.996 RESID 133 (Q): N 119.932 119.932 118.755 1.177 RESID 133 (Q): HA 4.319 4.319 4.676 -0.357 RESID 133 (Q): CA 53.249 53.249 55.938 -2.689 RESID 133 (Q): CB 29.655 29.655 31.414 -1.759 RESID 133 (Q): H 8.478 8.478 8.846 -0.368 RESID 134 (A): N 124.828 124.828 121.812 3.016 RESID 134 (A): HA 4.249 4.249 3.997 0.252 RESID 134 (A): CA 49.692 49.692 53.223 -3.531 RESID 134 (A): CB 16.024 16.024 17.702 -1.678 RESID 134 (A): H 8.263 8.263 8.521 -0.258 N HA C CA CB H RESID 4 (G): 5.216 ----- ----- -2.979 ----- -0.311 RESID 5 (A): -0.557 -0.351 ----- -1.934 -3.020 0.085 RESID 6 (S): -0.584 -0.490 ----- -1.084 -3.555 0.317 RESID 7 (R): -3.813 ----- ----- -0.137 0.154 -0.667 RESID 8 (D): 0.419 -0.287 ----- -1.877 -14.174 -0.848 RESID 9 (W): 0.187 -0.409 ----- -3.693 -1.734 0.233 RESID 10 (K): -1.653 0.448 ----- -1.095 -4.381 -0.151 RESID 11 (M): 1.079 0.396 ----- -4.813 ----- -0.241 RESID 12 (A): -0.091 0.173 ----- 4.824 -0.552 0.062 RESID 13 (I): -0.063 ----- ----- 1.780 -7.720 0.323 RESID 15 (R): ----- ----- ----- 2.146 ----- ----- RESID 16 (C): -3.566 -0.131 ----- -2.328 1.720 -0.231 RESID 17 (S): -1.936 0.503 ----- -3.154 -2.395 -0.512 RESID 18 (N): -3.436 0.172 ----- -2.475 -1.350 -0.294 RESID 19 (V): 1.572 -0.703 ----- -0.538 -4.736 0.215 RESID 20 (A): 0.247 0.035 -8.212 -0.271 -4.614 0.926 RESID 21 (V): 1.032 -0.050 ----- -1.208 -1.663 -0.130 RESID 22 (G): 4.932 ----- ----- -2.942 ----- 1.065 RESID 23 (V): -2.523 0.235 ----- -3.625 -2.101 -0.586 RESID 24 (G): 5.577 ----- ----- -2.127 ----- 0.982 RESID 25 (G): 1.426 ----- ----- -3.786 ----- -0.045 RESID 26 (K): ----- -0.069 ----- -2.394 ----- ----- RESID 27 (S): ----- 0.208 ----- -0.802 -0.284 -0.132 RESID 28 (K): 2.904 -0.356 ----- 1.613 -1.681 0.154 RESID 29 (K): 1.350 -0.480 ----- -0.829 -2.797 0.308 RESID 30 (F): 1.352 -0.803 ----- 2.174 -2.998 0.127 RESID 31 (G): 2.245 ----- ----- -2.891 ----- 0.650 RESID 32 (E): 0.113 0.110 ----- -1.193 -2.026 0.485 RESID 33 (G): 2.024 ----- ----- -3.103 ----- 0.211 RESID 34 (N): -2.316 -0.404 ----- -1.138 -1.728 0.015 RESID 35 (F): -1.655 -0.100 ----- -0.850 -1.802 -0.238 RESID 36 (R): -1.524 -0.457 ----- -1.869 4.079 0.252 RESID 37 (W): -2.684 -0.093 ----- -2.343 -1.796 0.069 RESID 38 (A): -3.283 0.694 ----- -2.085 -2.256 0.332 RESID 39 (I): -4.537 0.791 ----- -10.437 -6.255 -0.260 RESID 40 (R): 1.325 -0.072 ----- -2.665 -0.162 0.178 RESID 41 (M): ----- 0.431 ----- -4.637 -2.013 ----- RESID 42 (A): 0.760 0.559 ----- -2.523 -1.334 0.744 RESID 43 (N): 2.525 0.240 ----- -5.242 -2.257 0.484 RESID 44 (V): -0.289 -0.032 ----- -2.396 -2.565 0.644 RESID 45 (S): -2.336 0.210 ----- -3.069 -1.810 -0.424 RESID 46 (T): -3.834 0.176 ----- -5.047 -2.607 -0.274 RESID 47 (G): 0.580 ----- ----- -1.254 ----- 0.170 RESID 48 (R): 0.843 0.014 ----- -3.057 -2.815 0.120 RESID 49 (E): 5.399 0.154 ----- -2.536 0.731 -0.094 RESID 50 (P): ----- ----- ----- 1.552 ----- ----- RESID 51 (G): -4.819 ----- ----- -2.308 ----- 0.194 RESID 52 (D): -0.764 -0.385 ----- -1.588 -6.123 -0.498 RESID 53 (I): 6.238 -0.148 ----- -3.744 -1.539 0.165 RESID 54 (P): ----- -0.058 ----- -2.421 -3.997 ----- RESID 55 (E): -5.502 0.077 ----- -1.562 0.614 0.000 RESID 56 (T): -11.089 0.326 ----- -6.096 0.104 -0.358 RESID 57 (L): -6.255 0.197 ----- -1.253 -4.067 0.378 RESID 58 (D): -0.610 ----- ----- 0.339 -3.470 0.566 RESID 59 (Q): -1.299 -0.041 ----- -3.130 -2.798 0.189 RESID 60 (L): 1.206 0.130 ----- -3.109 5.793 0.220 RESID 61 (R): -1.450 -0.023 ----- -3.084 -0.926 1.227 RESID 62 (L): -1.184 -0.183 ----- -0.808 -2.836 -0.070 RESID 63 (V): -1.546 -0.103 ----- -2.500 -2.505 -0.399 RESID 64 (I): -1.410 -0.097 ----- -0.530 -3.199 0.405 RESID 65 (C): 0.357 0.293 ----- -3.310 -3.566 1.168 RESID 66 (D): -0.162 -0.045 ----- 0.796 -2.439 0.564 RESID 67 (L): -1.521 -0.002 ----- -1.169 -9.226 0.451 RESID 69 (E): ----- 0.387 ----- -4.053 0.063 ----- RESID 70 (R): 2.221 0.413 ----- -6.644 0.187 0.314 RESID 71 (R): 3.504 -1.447 ----- -4.663 0.440 -0.071 RESID 73 (K): ----- 0.012 ----- -2.333 -1.272 ----- RESID 74 (F): -2.356 0.495 ----- -4.210 -2.950 0.807 RESID 75 (G): 4.955 ----- ----- -2.474 ----- 0.246 RESID 76 (S): -1.802 -0.490 ----- -2.775 -2.359 0.049 RESID 77 (S): -4.319 -0.333 ----- -3.314 -1.443 0.473 RESID 78 (K): -2.082 0.675 ----- -4.854 -2.934 0.177 RESID 79 (E): -1.875 0.182 ----- -1.229 -3.019 1.006 RESID 80 (I): 0.418 -0.103 ----- -1.225 -0.771 0.178 RESID 81 (D): 0.245 -0.035 ----- -2.026 -3.475 -0.128 RESID 82 (M): 0.425 0.513 ----- -4.605 -2.980 0.164 RESID 83 (A): 3.961 -0.087 ----- -1.237 -3.474 2.385 RESID 84 (I): -2.502 -0.150 ----- -0.915 -2.409 0.630 RESID 85 (V): -2.617 0.390 ----- -10.706 -1.620 -0.009 RESID 86 (T): 2.032 0.043 ----- -6.731 -3.094 -0.003 RESID 87 (L): -1.071 0.426 ----- -1.077 -9.438 -0.123 RESID 88 (K): -0.166 0.392 ----- -3.672 -2.478 0.360 RESID 89 (V): -0.126 0.235 ----- -9.859 ----- 0.247 RESID 90 (F): -0.697 0.462 ----- -4.133 -2.625 -0.503 RESID 91 (A): -2.982 0.916 ----- -0.611 -2.052 0.743 RESID 92 (V): -5.464 -0.012 ----- -3.784 -0.880 0.472 RESID 93 (A): -0.997 0.430 ----- -4.290 -1.409 0.198 RESID 94 (G): -2.482 ----- ----- -2.055 ----- -0.399 RESID 95 (L): -0.747 -0.092 ----- -2.816 -2.877 -0.281 RESID 96 (L): -1.843 -0.037 ----- -2.386 -3.622 0.036 RESID 97 (N): -1.552 -0.181 ----- -2.865 -2.747 -0.717 RESID 98 (M): -0.706 0.120 ----- -4.729 -3.671 0.668 RESID 99 (T): 1.922 -0.266 ----- -0.977 -2.805 0.174 RESID 100 (V): ----- 0.014 ----- -5.271 ----- 0.729 RESID 101 (S): 1.430 -0.185 ----- -1.230 -1.748 -0.642 RESID 102 (T): -0.094 0.663 ----- -4.098 -0.102 0.024 RESID 103 (A): -5.115 -0.054 ----- -3.147 -3.035 0.018 RESID 104 (A): -0.697 0.195 ----- -2.183 -1.768 0.228 RESID 105 (A): -0.422 0.293 ----- -2.554 -2.732 0.429 RESID 106 (A): 0.179 -0.669 ----- -3.746 -2.324 0.158 RESID 107 (E): 0.954 -0.202 ----- -1.757 -2.469 0.665 RESID 108 (N): -0.764 0.109 ----- -2.348 -2.938 -0.086 RESID 109 (M): 0.365 0.084 ----- -3.170 -2.962 0.541 RESID 110 (Y): 1.235 -0.413 ----- -3.058 -2.435 0.161 RESID 111 (S): -2.885 0.446 ----- -3.083 -2.730 -1.035 RESID 112 (Q): 5.459 0.035 ----- -2.145 -3.068 0.996 RESID 113 (M): -1.764 -0.058 ----- -3.229 -2.466 0.256 RESID 114 (G): 0.677 ----- ----- -2.256 ----- 0.333 RESID 115 (L): -2.570 -0.509 ----- -1.252 -6.740 -0.484 RESID 116 (D): -4.055 -0.108 ----- -3.331 -5.832 1.189 RESID 117 (T): -1.315 -0.365 ----- -2.725 -1.959 -1.052 RESID 118 (R): 4.045 -0.060 ----- -2.628 2.233 0.945 RESID 119 (P): ----- -2.600 ----- -2.942 ----- ----- RESID 120 (S): -1.498 -0.371 ----- -1.684 -3.571 0.057 RESID 121 (M): 0.838 -0.228 ----- -1.696 -0.417 -0.209 RESID 122 (K): ----- -0.336 ----- -2.056 ----- ----- RESID 123 (E): 1.170 ----- ----- -7.799 -1.780 -0.009 RESID 124 (A): 2.877 -0.281 ----- -2.151 -3.715 0.029 RESID 125 (G): 0.302 ----- ----- -2.993 ----- 0.100 RESID 126 (G): -2.471 ----- ----- -2.842 ----- 0.294 RESID 127 (K): -2.073 0.216 ----- -3.240 -2.147 -0.255 RESID 128 (E): -2.088 ----- ----- -0.138 ----- 0.009 RESID 129 (E): 0.700 ----- ----- -0.415 -1.657 -0.399 RESID 130 (G): -2.100 ----- ----- -3.286 ----- 1.730 RESID 132 (P): ----- -0.102 ----- -2.538 -2.996 ----- RESID 133 (Q): 1.177 -0.357 ----- -2.689 -1.759 -0.368 RESID 134 (A): 3.016 0.252 ----- -3.531 -1.678 -0.258 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 116 Average Difference: 0.420 +/- 2.714 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 106 Average Difference: 0.018 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 8.212 ppm Count: 1 Average Difference: 8.212 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.338 ppm Count: 128 Average Difference: 2.553 +/- 2.159 ppm DATA CS_STAT_INFO CB RMS: 3.441 ppm Count: 105 Average Difference: 2.457 +/- 2.420 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 118 Average Difference: -0.162 +/- 0.522 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 118.636 0.730 RESID 3 (N): HA 4.583 4.583 4.836 -0.253 RESID 3 (N): CA 51.391 51.391 53.414 -2.023 RESID 3 (N): CB 35.712 35.712 39.407 -3.695 RESID 3 (N): H 8.596 8.596 8.461 0.135 RESID 4 (G): N 112.829 112.829 107.803 5.026 RESID 4 (G): CA 42.702 42.702 45.570 -2.868 RESID 4 (G): H 8.073 8.073 8.469 -0.396 RESID 5 (A): N 123.630 123.630 123.176 0.454 RESID 5 (A): HA 4.403 4.403 4.760 -0.357 RESID 5 (A): CA 49.640 49.640 51.646 -2.006 RESID 5 (A): CB 16.414 16.414 20.189 -3.775 RESID 5 (A): H 8.008 8.008 7.688 0.320 RESID 6 (S): N 114.866 114.866 115.540 -0.674 RESID 6 (S): HA 4.270 4.270 4.823 -0.553 RESID 6 (S): CA 56.023 56.023 57.823 -1.800 RESID 6 (S): CB 60.936 60.936 63.663 -2.727 RESID 6 (S): H 8.293 8.293 8.569 -0.276 RESID 7 (R): N 119.250 119.250 121.607 -2.357 RESID 7 (R): CA 59.506 59.506 59.172 0.334 RESID 7 (R): CB 30.422 30.422 29.930 0.492 RESID 7 (R): H 8.305 8.305 8.168 0.137 RESID 8 (D): N 119.662 119.662 118.861 0.801 RESID 8 (D): HA 4.153 4.153 4.443 -0.290 RESID 8 (D): CA 56.554 56.554 57.898 -1.344 RESID 8 (D): CB 26.501 26.501 40.554 -14.053 RESID 8 (D): H 7.915 7.915 8.637 -0.722 RESID 9 (W): N 121.861 121.861 121.601 0.260 RESID 9 (W): HA 4.116 4.116 4.441 -0.325 RESID 9 (W): CA 55.962 55.962 60.829 -4.867 RESID 9 (W): CB 28.022 28.022 29.886 -1.864 RESID 9 (W): H 8.222 8.222 7.858 0.364 RESID 10 (K): N 118.681 118.681 120.858 -2.177 RESID 10 (K): HA 4.282 4.282 4.021 0.261 RESID 10 (K): CA 58.899 58.899 60.194 -1.295 RESID 10 (K): CB 28.039 28.039 32.730 -4.691 RESID 10 (K): H 8.003 8.003 7.906 0.097 RESID 11 (M): N 119.366 119.366 116.032 3.334 RESID 11 (M): HA 4.559 4.559 4.261 0.298 RESID 11 (M): CA 53.485 53.485 58.790 -5.305 RESID 11 (M): H 8.041 8.041 8.456 -0.415 RESID 12 (A): N 122.650 122.650 123.912 -1.262 RESID 12 (A): HA 4.209 4.209 4.094 0.115 RESID 12 (A): CA 59.799 59.799 54.870 4.929 RESID 12 (A): CB 17.772 17.772 18.382 -0.610 RESID 12 (A): H 7.904 7.904 7.732 0.172 RESID 13 (I): N 117.322 117.322 117.529 -0.207 RESID 13 (I): CA 64.578 64.578 63.997 0.581 RESID 13 (I): CB 28.903 28.903 37.617 -8.714 RESID 13 (I): H 8.380 8.380 7.840 0.540 RESID 15 (R): CA 59.916 59.916 58.422 1.494 RESID 16 (C): N 116.263 116.263 120.770 -4.507 RESID 16 (C): HA 4.045 4.045 4.314 -0.269 RESID 16 (C): CA 59.784 59.784 61.623 -1.839 RESID 16 (C): CB 28.810 28.810 26.045 2.765 RESID 16 (C): H 7.799 7.799 8.144 -0.345 RESID 17 (S): N 114.606 114.606 116.906 -2.300 RESID 17 (S): HA 4.952 4.952 3.936 1.016 RESID 17 (S): CA 58.171 58.171 61.250 -3.079 RESID 17 (S): CB 60.740 60.740 62.676 -1.936 RESID 17 (S): H 7.830 7.830 8.033 -0.203 RESID 18 (N): N 116.143 116.143 118.587 -2.444 RESID 18 (N): HA 5.008 5.008 4.480 0.528 RESID 18 (N): CA 50.475 50.475 54.865 -4.390 RESID 18 (N): CB 37.289 37.289 38.670 -1.381 RESID 18 (N): H 7.557 7.557 7.650 -0.093 RESID 19 (V): N 121.616 121.616 121.053 0.563 RESID 19 (V): HA 3.499 3.499 3.984 -0.485 RESID 19 (V): CA 59.730 59.730 63.486 -3.756 RESID 19 (V): CB 29.042 29.042 31.266 -2.224 RESID 19 (V): H 7.919 7.919 7.948 -0.029 RESID 20 (A): N 129.139 129.139 129.774 -0.635 RESID 20 (A): HA 4.795 4.795 4.725 0.070 RESID 20 (A): C 169.500 169.500 178.216 -8.716 RESID 20 (A): CA 49.415 49.415 50.001 -0.586 RESID 20 (A): CB 17.716 17.716 21.693 -3.977 RESID 20 (A): H 8.150 8.150 7.975 0.175 RESID 21 (V): N 120.390 120.390 120.073 0.317 RESID 21 (V): HA 3.767 3.767 3.554 0.213 RESID 21 (V): CA 63.578 63.578 65.472 -1.894 RESID 21 (V): CB 29.746 29.746 31.455 -1.709 RESID 21 (V): H 8.319 8.319 7.850 0.469 RESID 22 (G): N 108.884 108.884 104.598 4.286 RESID 22 (G): CA 41.968 41.968 44.202 -2.233 RESID 22 (G): H 8.221 8.221 7.480 0.741 RESID 23 (V): N 117.439 117.439 115.558 1.881 RESID 23 (V): HA 4.238 4.238 4.221 0.017 RESID 23 (V): CA 59.088 59.088 62.912 -3.824 RESID 23 (V): CB 30.434 30.434 32.087 -1.653 RESID 23 (V): H 8.003 8.003 8.302 -0.299 RESID 24 (G): N 112.616 112.616 106.102 6.514 RESID 24 (G): CA 42.779 42.779 44.162 -1.383 RESID 24 (G): H 8.716 8.716 7.997 0.719 RESID 25 (G): N 108.753 108.753 109.170 -0.417 RESID 25 (G): CA 42.000 42.000 45.733 -3.733 RESID 25 (G): H 8.286 8.286 8.293 -0.007 RESID 26 (K): HA 4.376 4.376 4.280 0.096 RESID 26 (K): CA 53.512 53.512 56.247 -2.735 RESID 27 (S): HA 4.922 4.922 4.509 0.413 RESID 27 (S): CA 56.876 56.876 57.971 -1.095 RESID 27 (S): CB 64.578 64.578 62.754 1.824 RESID 27 (S): H 7.831 7.831 8.538 -0.707 RESID 28 (K): N 122.919 122.919 126.802 -3.883 RESID 28 (K): HA 4.184 4.184 4.448 -0.264 RESID 28 (K): CA 56.539 56.539 56.297 0.242 RESID 28 (K): CB 33.366 33.366 34.972 -1.606 RESID 28 (K): H 8.589 8.589 8.171 0.418 RESID 29 (K): N 120.917 120.917 123.980 -3.063 RESID 29 (K): HA 4.383 4.383 4.390 -0.007 RESID 29 (K): CA 53.535 53.535 56.365 -2.830 RESID 29 (K): CB 32.076 32.076 33.394 -1.318 RESID 29 (K): H 8.471 8.471 8.336 0.135 RESID 30 (F): N 119.366 119.366 120.187 -0.821 RESID 30 (F): HA 3.858 3.858 4.580 -0.722 RESID 30 (F): CA 58.172 58.172 58.730 -0.558 RESID 30 (F): CB 38.242 38.242 40.116 -1.874 RESID 30 (F): H 8.000 8.000 7.997 0.003 RESID 31 (G): N 106.991 106.991 107.036 -0.045 RESID 31 (G): CA 40.936 40.936 44.402 -3.466 RESID 31 (G): H 8.404 8.404 8.457 -0.053 RESID 32 (E): N 120.491 120.491 121.038 -0.547 RESID 32 (E): HA 4.112 4.112 3.980 0.132 RESID 32 (E): CA 58.171 58.171 58.485 -0.314 RESID 32 (E): CB 27.306 27.306 29.315 -2.009 RESID 32 (E): H 9.168 9.168 8.695 0.473 RESID 33 (G): N 109.241 109.241 109.699 -0.458 RESID 33 (G): CA 43.591 43.591 47.047 -3.455 RESID 33 (G): H 8.613 8.613 8.596 0.017 RESID 34 (N): N 118.241 118.241 120.477 -2.236 RESID 34 (N): HA 4.038 4.038 4.710 -0.672 RESID 34 (N): CA 54.463 54.463 55.212 -0.750 RESID 34 (N): CB 36.394 36.394 38.208 -1.813 RESID 34 (N): H 7.897 7.897 8.413 -0.516 RESID 35 (F): N 117.116 117.116 120.927 -3.811 RESID 35 (F): HA 4.088 4.088 4.047 0.041 RESID 35 (F): CA 59.312 59.312 61.226 -1.914 RESID 35 (F): CB 35.828 35.828 38.501 -2.673 RESID 35 (F): H 7.180 7.180 8.325 -1.145 RESID 36 (R): N 117.825 117.825 118.526 -0.701 RESID 36 (R): HA 3.572 3.572 4.067 -0.495 RESID 36 (R): CA 58.242 58.242 59.592 -1.350 RESID 36 (R): CB 33.997 33.997 29.979 4.019 RESID 36 (R): H 8.278 8.278 8.024 0.254 RESID 37 (W): N 118.845 118.845 121.667 -2.822 RESID 37 (W): HA 4.134 4.134 4.291 -0.157 RESID 37 (W): CA 58.900 58.900 61.051 -2.151 RESID 37 (W): CB 27.449 27.449 29.315 -1.866 RESID 37 (W): H 8.106 8.106 8.148 -0.042 RESID 38 (A): N 119.609 119.609 123.129 -3.520 RESID 38 (A): HA 4.429 4.429 3.913 0.516 RESID 38 (A): CA 52.894 52.894 54.822 -1.928 RESID 38 (A): CB 16.399 16.399 18.308 -1.909 RESID 38 (A): H 8.332 8.332 7.828 0.504 RESID 39 (I): N 114.866 114.866 120.195 -5.329 RESID 39 (I): HA 4.364 4.364 3.647 0.717 RESID 39 (I): CA 55.584 55.584 64.704 -9.120 RESID 39 (I): CB 31.492 31.492 38.157 -6.665 RESID 39 (I): H 8.161 8.161 7.835 0.326 RESID 40 (R): N 120.240 120.240 119.482 0.758 RESID 40 (R): HA 4.066 4.066 3.827 0.239 RESID 40 (R): CA 56.639 56.639 59.803 -3.164 RESID 40 (R): CB 29.809 29.809 30.119 -0.310 RESID 40 (R): H 8.446 8.446 8.377 0.069 RESID 41 (M): HA 4.305 4.305 3.863 0.442 RESID 41 (M): CA 53.585 53.585 58.352 -4.766 RESID 41 (M): CB 29.902 29.902 31.907 -2.005 RESID 42 (A): N 122.782 122.782 121.074 1.708 RESID 42 (A): HA 4.548 4.548 3.974 0.574 RESID 42 (A): CA 52.276 52.276 54.803 -2.527 RESID 42 (A): CB 16.860 16.860 18.241 -1.381 RESID 42 (A): H 8.556 8.556 8.132 0.424 RESID 43 (N): N 119.366 119.366 116.849 2.517 RESID 43 (N): HA 4.694 4.694 4.436 0.258 RESID 43 (N): CA 50.337 50.337 56.217 -5.880 RESID 43 (N): CB 35.691 35.691 38.206 -2.515 RESID 43 (N): H 8.613 8.613 8.005 0.608 RESID 44 (V): N 118.466 118.466 119.688 -1.222 RESID 44 (V): HA 3.899 3.899 3.754 0.145 RESID 44 (V): CA 63.094 63.094 66.365 -3.271 RESID 44 (V): CB 28.921 28.921 31.335 -2.414 RESID 44 (V): H 8.464 8.464 7.788 0.676 RESID 45 (S): N 113.763 113.763 114.259 -0.496 RESID 45 (S): HA 4.328 4.328 4.128 0.200 RESID 45 (S): CA 58.553 58.553 60.957 -2.404 RESID 45 (S): CB 61.343 61.343 63.258 -1.915 RESID 45 (S): H 7.963 7.963 8.107 -0.144 RESID 46 (T): N 106.729 106.729 110.832 -4.103 RESID 46 (T): HA 4.602 4.602 4.547 0.055 RESID 46 (T): CA 58.026 58.026 60.378 -2.352 RESID 46 (T): CB 67.285 67.285 68.896 -1.611 RESID 46 (T): H 7.560 7.560 7.913 -0.353 RESID 47 (G): N 109.384 109.384 110.448 -1.064 RESID 47 (G): CA 43.809 43.809 45.910 -2.101 RESID 47 (G): H 7.539 7.539 7.940 -0.401 RESID 48 (R): N 120.563 120.563 120.549 0.014 RESID 48 (R): HA 4.353 4.353 3.941 0.412 RESID 48 (R): CA 52.339 52.339 57.298 -4.959 RESID 48 (R): CB 29.760 29.760 29.196 0.564 RESID 48 (R): H 8.220 8.220 7.813 0.407 RESID 49 (E): N 122.874 122.874 117.114 5.760 RESID 49 (E): HA 4.322 4.322 4.522 -0.200 RESID 49 (E): CA 54.134 54.134 54.605 -0.471 RESID 49 (E): CB 29.104 29.104 31.938 -2.834 RESID 49 (E): H 8.661 8.661 7.973 0.688 RESID 50 (P): CA 65.894 65.894 63.601 2.293 RESID 51 (G): N 102.859 102.859 108.456 -5.597 RESID 51 (G): CA 42.077 42.077 45.124 -3.047 RESID 51 (G): H 8.368 8.368 8.342 0.026 RESID 52 (D): N 120.491 120.491 123.755 -3.264 RESID 52 (D): HA 4.380 4.380 4.746 -0.366 RESID 52 (D): CA 51.681 51.681 54.229 -2.548 RESID 52 (D): CB 37.801 37.801 42.873 -5.072 RESID 52 (D): H 7.204 7.204 8.000 -0.796 RESID 53 (I): N 127.662 127.662 121.451 6.211 RESID 53 (I): HA 4.530 4.530 4.526 0.004 RESID 53 (I): CA 54.127 54.127 58.590 -4.463 RESID 53 (I): CB 35.495 35.495 38.253 -2.758 RESID 53 (I): H 8.255 8.255 7.841 0.414 RESID 54 (P): HA 4.486 4.486 4.491 -0.005 RESID 54 (P): CA 60.119 60.119 62.718 -2.599 RESID 54 (P): CB 28.795 28.795 32.071 -3.276 RESID 55 (E): N 117.116 117.116 125.520 -8.404 RESID 55 (E): HA 4.506 4.506 4.499 0.007 RESID 55 (E): CA 54.283 54.283 56.202 -1.919 RESID 55 (E): CB 29.682 29.682 28.620 1.062 RESID 55 (E): H 8.580 8.580 8.841 -0.261 RESID 56 (T): N 105.122 105.122 109.996 -4.874 RESID 56 (T): HA 4.832 4.832 4.590 0.242 RESID 56 (T): CA 55.381 55.381 60.814 -5.433 RESID 56 (T): CB 70.771 70.771 71.691 -0.920 RESID 56 (T): H 7.367 7.367 7.832 -0.465 RESID 57 (L): N 122.564 122.564 124.239 -1.675 RESID 57 (L): HA 4.432 4.432 4.059 0.373 RESID 57 (L): CA 55.409 55.409 57.534 -2.125 RESID 57 (L): CB 37.861 37.861 42.040 -4.179 RESID 57 (L): H 9.222 9.222 8.878 0.344 RESID 58 (D): N 119.366 119.366 118.541 0.825 RESID 58 (D): CA 58.280 58.280 57.432 0.848 RESID 58 (D): CB 37.357 37.357 39.950 -2.593 RESID 58 (D): H 8.570 8.570 8.370 0.200 RESID 59 (Q): N 118.241 118.241 119.974 -1.733 RESID 59 (Q): HA 4.032 4.032 4.158 -0.126 RESID 59 (Q): CA 55.917 55.917 58.189 -2.272 RESID 59 (Q): CB 26.074 26.074 28.548 -2.474 RESID 59 (Q): H 7.823 7.823 7.681 0.142 RESID 60 (L): N 121.691 121.691 120.569 1.122 RESID 60 (L): HA 4.079 4.079 3.910 0.169 RESID 60 (L): CA 55.271 55.271 58.560 -3.289 RESID 60 (L): CB 47.637 47.637 41.846 5.790 RESID 60 (L): H 8.187 8.187 8.167 0.020 RESID 61 (R): N 117.960 117.960 119.252 -1.292 RESID 61 (R): HA 4.066 4.066 4.175 -0.109 RESID 61 (R): CA 56.182 56.182 59.230 -3.048 RESID 61 (R): CB 28.916 28.916 29.996 -1.080 RESID 61 (R): H 9.133 9.133 7.849 1.284 RESID 62 (L): N 118.408 118.408 119.741 -1.333 RESID 62 (L): HA 4.026 4.026 4.162 -0.136 RESID 62 (L): CA 56.080 56.080 57.352 -1.272 RESID 62 (L): CB 38.364 38.364 41.822 -3.458 RESID 62 (L): H 7.817 7.817 7.770 0.047 RESID 63 (V): N 119.177 119.177 120.587 -1.410 RESID 63 (V): HA 3.537 3.537 3.567 -0.030 RESID 63 (V): CA 64.501 64.501 67.825 -3.324 RESID 63 (V): CB 28.884 28.884 31.712 -2.828 RESID 63 (V): H 7.368 7.368 7.826 -0.458 RESID 64 (I): N 119.068 119.068 120.068 -1.000 RESID 64 (I): HA 3.540 3.540 3.618 -0.078 RESID 64 (I): CA 64.481 64.481 64.860 -0.379 RESID 64 (I): CB 34.712 34.712 38.055 -3.343 RESID 64 (I): H 8.320 8.320 7.670 0.650 RESID 65 (C): N 119.131 119.131 119.057 0.074 RESID 65 (C): HA 4.330 4.330 4.141 0.189 RESID 65 (C): CA 60.908 60.908 62.888 -1.980 RESID 65 (C): CB 23.892 23.892 26.344 -2.452 RESID 65 (C): H 9.076 9.076 7.974 1.102 RESID 66 (D): N 120.537 120.537 120.787 -0.250 RESID 66 (D): HA 4.312 4.312 4.370 -0.058 RESID 66 (D): CA 57.764 57.764 57.590 0.173 RESID 66 (D): CB 38.185 38.185 40.888 -2.703 RESID 66 (D): H 8.512 8.512 7.979 0.533 RESID 67 (L): N 119.364 119.364 120.703 -1.339 RESID 67 (L): HA 3.970 3.970 4.007 -0.037 RESID 67 (L): CA 56.986 56.986 58.406 -1.420 RESID 67 (L): CB 32.746 32.746 41.994 -9.248 RESID 67 (L): H 8.971 8.971 8.479 0.492 RESID 69 (E): HA 4.429 4.429 4.049 0.380 RESID 69 (E): CA 55.765 55.765 59.586 -3.821 RESID 69 (E): CB 29.801 29.801 29.435 0.366 RESID 70 (R): N 122.186 122.186 119.376 2.810 RESID 70 (R): HA 4.486 4.486 4.020 0.466 RESID 70 (R): CA 52.533 52.533 59.493 -6.960 RESID 70 (R): CB 30.341 30.341 30.297 0.044 RESID 70 (R): H 8.345 8.345 7.791 0.554 RESID 71 (R): N 121.616 121.616 118.047 3.569 RESID 71 (R): HA 2.624 2.624 4.153 -1.529 RESID 71 (R): CA 54.179 54.179 59.279 -5.100 RESID 71 (R): CB 30.007 30.007 29.816 0.191 RESID 71 (R): H 8.480 8.480 8.704 -0.224 RESID 73 (K): HA 4.072 4.072 3.971 0.101 RESID 73 (K): CA 55.976 55.976 59.008 -3.032 RESID 73 (K): CB 30.752 30.752 32.253 -1.501 RESID 74 (F): N 115.001 115.001 116.756 -1.755 RESID 74 (F): HA 4.822 4.822 4.339 0.483 RESID 74 (F): CA 55.121 55.121 59.499 -4.378 RESID 74 (F): CB 37.587 37.587 40.042 -2.455 RESID 74 (F): H 8.530 8.530 7.772 0.758 RESID 75 (G): N 110.366 110.366 105.550 4.816 RESID 75 (G): CA 42.004 42.004 44.538 -2.534 RESID 75 (G): H 7.799 7.799 7.498 0.301 RESID 76 (S): N 113.283 113.283 114.185 -0.902 RESID 76 (S): HA 4.523 4.523 4.699 -0.176 RESID 76 (S): CA 54.361 54.361 57.743 -3.382 RESID 76 (S): CB 61.887 61.887 64.481 -2.594 RESID 76 (S): H 8.417 8.417 8.384 0.033 RESID 77 (S): N 114.950 114.950 120.803 -5.853 RESID 77 (S): HA 4.535 4.535 4.746 -0.211 RESID 77 (S): CA 53.833 53.833 56.736 -2.903 RESID 77 (S): CB 63.488 63.488 65.971 -2.483 RESID 77 (S): H 8.428 8.428 8.613 -0.185 RESID 78 (K): N 122.032 122.032 125.870 -3.838 RESID 78 (K): HA 4.675 4.675 3.968 0.707 RESID 78 (K): CA 54.127 54.127 59.656 -5.529 RESID 78 (K): CB 29.235 29.235 32.444 -3.208 RESID 78 (K): H 9.044 9.044 9.035 0.009 RESID 79 (E): N 118.232 118.232 119.517 -1.285 RESID 79 (E): HA 4.292 4.292 4.163 0.129 RESID 79 (E): CA 58.104 58.104 59.801 -1.697 RESID 79 (E): CB 26.846 26.846 29.594 -2.748 RESID 79 (E): H 8.795 8.795 7.772 1.023 RESID 80 (I): N 120.491 120.491 120.416 0.075 RESID 80 (I): HA 3.729 3.729 3.834 -0.105 RESID 80 (I): CA 62.466 62.466 63.622 -1.156 RESID 80 (I): CB 36.109 36.109 36.960 -0.851 RESID 80 (I): H 7.892 7.892 7.841 0.051 RESID 81 (D): N 120.491 120.491 119.941 0.550 RESID 81 (D): HA 4.306 4.306 4.329 -0.023 RESID 81 (D): CA 55.374 55.374 57.579 -2.205 RESID 81 (D): CB 37.376 37.376 40.454 -3.078 RESID 81 (D): H 8.424 8.424 8.525 -0.101 RESID 82 (M): N 118.588 118.588 118.876 -0.288 RESID 82 (M): HA 4.610 4.610 4.244 0.366 RESID 82 (M): CA 54.472 54.472 59.165 -4.693 RESID 82 (M): CB 29.557 29.557 32.783 -3.226 RESID 82 (M): H 8.215 8.215 7.832 0.383 RESID 83 (A): N 127.525 127.525 122.648 4.877 RESID 83 (A): HA 4.099 4.099 4.141 -0.042 RESID 83 (A): CA 53.908 53.908 54.974 -1.066 RESID 83 (A): CB 14.810 14.810 18.232 -3.421 RESID 83 (A): H 10.165 10.165 7.952 2.213 RESID 84 (I): N 115.968 115.968 118.710 -2.742 RESID 84 (I): HA 3.534 3.534 3.672 -0.138 RESID 84 (I): CA 64.377 64.377 65.424 -1.047 RESID 84 (I): CB 35.417 35.417 38.018 -2.601 RESID 84 (I): H 8.437 8.437 7.783 0.654 RESID 85 (V): N 117.106 117.106 119.054 -1.948 RESID 85 (V): HA 4.045 4.045 3.583 0.462 RESID 85 (V): CA 55.925 55.925 66.758 -10.833 RESID 85 (V): CB 29.185 29.185 30.913 -1.728 RESID 85 (V): H 7.835 7.835 7.941 -0.106 RESID 86 (T): N 116.673 116.673 114.899 1.774 RESID 86 (T): HA 4.181 4.181 3.494 0.687 RESID 86 (T): CA 59.627 59.627 65.254 -5.627 RESID 86 (T): CB 65.856 65.856 67.889 -2.033 RESID 86 (T): H 8.254 8.254 7.947 0.307 RESID 87 (L): N 121.447 121.447 121.816 -0.369 RESID 87 (L): HA 4.582 4.582 3.844 0.738 RESID 87 (L): CA 56.856 56.856 57.692 -0.836 RESID 87 (L): CB 31.825 31.825 41.379 -9.554 RESID 87 (L): H 7.913 7.913 7.670 0.243 RESID 88 (K): N 119.505 119.505 119.855 -0.350 RESID 88 (K): HA 4.141 4.141 3.504 0.637 RESID 88 (K): CA 56.070 56.070 59.694 -3.624 RESID 88 (K): CB 29.887 29.887 32.601 -2.714 RESID 88 (K): H 7.970 7.970 7.663 0.307 RESID 89 (V): N 119.366 119.366 117.562 1.804 RESID 89 (V): HA 3.820 3.820 3.595 0.225 RESID 89 (V): CA 56.956 56.956 66.308 -9.352 RESID 89 (V): H 8.082 8.082 7.631 0.451 RESID 90 (F): N 119.366 119.366 121.132 -1.766 RESID 90 (F): HA 4.424 4.424 4.510 -0.086 RESID 90 (F): CA 55.151 55.151 58.394 -3.243 RESID 90 (F): CB 35.630 35.630 38.977 -3.347 RESID 90 (F): H 8.104 8.104 8.443 -0.339 RESID 91 (A): N 118.916 118.916 121.592 -2.676 RESID 91 (A): HA 4.516 4.516 3.581 0.935 RESID 91 (A): CA 54.412 54.412 54.742 -0.330 RESID 91 (A): CB 15.890 15.890 18.044 -2.154 RESID 91 (A): H 8.187 8.187 7.329 0.858 RESID 92 (V): N 113.741 113.741 117.939 -4.198 RESID 92 (V): HA 3.587 3.587 3.672 -0.085 RESID 92 (V): CA 63.579 63.579 66.139 -2.560 RESID 92 (V): CB 30.792 30.792 31.330 -0.538 RESID 92 (V): H 8.196 8.196 8.402 -0.206 RESID 93 (A): N 119.366 119.366 120.793 -1.427 RESID 93 (A): HA 4.694 4.694 4.259 0.435 RESID 93 (A): CA 50.281 50.281 54.688 -4.407 RESID 93 (A): CB 16.715 16.715 18.386 -1.671 RESID 93 (A): H 8.564 8.564 7.947 0.617 RESID 94 (G): N 104.958 104.958 106.618 -1.660 RESID 94 (G): CA 43.924 43.924 45.643 -1.719 RESID 94 (G): H 6.940 6.940 7.622 -0.682 RESID 95 (L): N 120.679 120.679 121.127 -0.448 RESID 95 (L): HA 4.005 4.005 3.983 0.022 RESID 95 (L): CA 54.404 54.404 57.203 -2.799 RESID 95 (L): CB 38.225 38.225 41.811 -3.586 RESID 95 (L): H 7.724 7.724 7.466 0.258 RESID 96 (L): N 115.261 115.261 116.539 -1.278 RESID 96 (L): HA 4.275 4.275 4.389 -0.114 RESID 96 (L): CA 52.270 52.270 54.452 -2.182 RESID 96 (L): CB 38.686 38.686 41.182 -2.496 RESID 96 (L): H 7.723 7.723 7.820 -0.097 RESID 97 (N): N 112.672 112.672 115.535 -2.863 RESID 97 (N): HA 4.241 4.241 4.466 -0.225 RESID 97 (N): CA 51.200 51.200 54.228 -3.028 RESID 97 (N): CB 34.445 34.445 37.622 -3.177 RESID 97 (N): H 6.694 6.694 7.334 -0.640 RESID 98 (M): N 115.968 115.968 117.646 -1.678 RESID 98 (M): HA 4.614 4.614 4.317 0.297 RESID 98 (M): CA 51.685 51.685 56.587 -4.902 RESID 98 (M): CB 29.808 29.808 33.345 -3.537 RESID 98 (M): H 8.168 8.168 7.732 0.436 RESID 99 (T): N 118.683 118.683 115.757 2.926 RESID 99 (T): HA 4.184 4.184 4.567 -0.383 RESID 99 (T): CA 59.813 59.813 61.453 -1.639 RESID 99 (T): CB 65.438 65.438 68.515 -3.077 RESID 99 (T): H 8.562 8.562 8.232 0.330 RESID 100 (V): HA 4.119 4.119 4.177 -0.058 RESID 100 (V): CA 56.702 56.702 62.071 -5.369 RESID 100 (V): H 8.392 8.392 7.703 0.689 RESID 101 (S): N 121.736 121.736 116.592 5.144 RESID 101 (S): HA 4.645 4.645 4.815 -0.170 RESID 101 (S): CA 56.852 56.852 58.175 -1.323 RESID 101 (S): CB 61.739 61.739 63.848 -2.109 RESID 101 (S): H 8.079 8.079 8.630 -0.551 RESID 102 (T): N 110.147 110.147 110.278 -0.131 RESID 102 (T): HA 5.450 5.450 4.837 0.613 RESID 102 (T): CA 56.522 56.522 60.576 -4.054 RESID 102 (T): CB 71.007 71.007 71.445 -0.438 RESID 102 (T): H 7.276 7.276 7.429 -0.153 RESID 103 (A): N 124.013 124.013 128.397 -4.384 RESID 103 (A): HA 3.954 3.954 4.058 -0.104 RESID 103 (A): CA 52.278 52.278 55.536 -3.258 RESID 103 (A): CB 15.684 15.684 18.771 -3.087 RESID 103 (A): H 8.433 8.433 8.512 -0.079 RESID 104 (A): N 119.649 119.649 120.003 -0.354 RESID 104 (A): HA 4.286 4.286 3.981 0.305 RESID 104 (A): CA 52.302 52.302 54.566 -2.264 RESID 104 (A): CB 16.520 16.520 18.228 -1.708 RESID 104 (A): H 8.474 8.474 8.367 0.107 RESID 105 (A): N 120.587 120.587 121.115 -0.528 RESID 105 (A): HA 4.264 4.264 4.059 0.205 RESID 105 (A): CA 52.198 52.198 54.839 -2.641 RESID 105 (A): CB 15.745 15.745 18.319 -2.574 RESID 105 (A): H 8.050 8.050 7.695 0.355 RESID 106 (A): N 121.752 121.752 121.691 0.061 RESID 106 (A): HA 3.267 3.267 3.948 -0.681 RESID 106 (A): CA 51.511 51.511 55.369 -3.858 RESID 106 (A): CB 16.048 16.048 18.540 -2.492 RESID 106 (A): H 8.071 8.071 7.881 0.190 RESID 107 (E): N 119.133 119.133 118.284 0.849 RESID 107 (E): HA 3.859 3.859 3.977 -0.118 RESID 107 (E): CA 57.335 57.335 59.465 -2.130 RESID 107 (E): CB 27.109 27.109 29.107 -1.998 RESID 107 (E): H 8.711 8.711 8.151 0.560 RESID 108 (N): N 118.306 118.306 119.039 -0.733 RESID 108 (N): HA 4.601 4.601 4.550 0.051 RESID 108 (N): CA 53.971 53.971 55.739 -1.768 RESID 108 (N): CB 35.452 35.452 38.321 -2.869 RESID 108 (N): H 8.045 8.045 7.936 0.109 RESID 109 (M): N 120.038 120.038 121.348 -1.310 RESID 109 (M): HA 4.305 4.305 4.306 -0.001 RESID 109 (M): CA 55.602 55.602 57.476 -1.874 RESID 109 (M): CB 29.771 29.771 32.079 -2.308 RESID 109 (M): H 8.401 8.401 8.038 0.363 RESID 110 (Y): N 121.616 121.616 120.160 1.456 RESID 110 (Y): HA 3.663 3.663 4.073 -0.410 RESID 110 (Y): CA 58.925 58.925 61.543 -2.618 RESID 110 (Y): CB 35.926 35.926 38.109 -2.183 RESID 110 (Y): H 8.651 8.651 9.149 -0.498 RESID 111 (S): N 110.621 110.621 113.357 -2.736 RESID 111 (S): HA 4.540 4.540 4.018 0.522 RESID 111 (S): CA 58.395 58.395 60.325 -1.930 RESID 111 (S): CB 60.600 60.600 63.332 -2.732 RESID 111 (S): H 7.394 7.394 7.942 -0.548 RESID 112 (Q): N 125.643 125.643 121.991 3.652 RESID 112 (Q): HA 4.059 4.059 4.051 0.008 RESID 112 (Q): CA 56.083 56.083 58.277 -2.194 RESID 112 (Q): CB 25.645 25.645 28.908 -3.263 RESID 112 (Q): H 8.774 8.774 8.045 0.729 RESID 113 (M): N 114.866 114.866 116.789 -1.923 RESID 113 (M): HA 4.275 4.275 4.347 -0.072 RESID 113 (M): CA 53.246 53.246 56.527 -3.281 RESID 113 (M): CB 31.365 31.365 33.666 -2.301 RESID 113 (M): H 8.070 8.070 8.132 -0.062 RESID 114 (G): N 107.252 107.252 105.001 2.251 RESID 114 (G): CA 42.960 42.960 45.183 -2.223 RESID 114 (G): H 8.012 8.012 7.572 0.440 RESID 115 (L): N 114.939 114.939 116.946 -2.007 RESID 115 (L): HA 3.875 3.875 4.252 -0.377 RESID 115 (L): CA 53.209 53.209 54.891 -1.681 RESID 115 (L): CB 35.458 35.458 41.759 -6.301 RESID 115 (L): H 7.447 7.447 7.703 -0.256 RESID 116 (D): N 116.423 116.423 118.455 -2.032 RESID 116 (D): HA 4.670 4.670 4.618 0.052 RESID 116 (D): CA 52.303 52.303 54.259 -1.956 RESID 116 (D): CB 37.319 37.319 43.331 -6.013 RESID 116 (D): H 8.518 8.518 7.402 1.116 RESID 117 (T): N 113.582 113.582 114.040 -0.458 RESID 117 (T): HA 4.194 4.194 4.518 -0.324 RESID 117 (T): CA 58.925 58.925 62.168 -3.243 RESID 117 (T): CB 67.320 67.320 69.403 -2.083 RESID 117 (T): H 7.240 7.240 8.566 -1.326 RESID 118 (R): N 126.068 126.068 122.332 3.736 RESID 118 (R): HA 4.566 4.566 4.727 -0.161 RESID 118 (R): CA 52.343 52.343 54.344 -2.001 RESID 118 (R): CB 33.708 33.708 31.542 2.166 RESID 118 (R): H 8.711 8.711 7.989 0.722 RESID 119 (P): HA 2.078 2.078 4.577 -2.499 RESID 119 (P): CA 60.043 60.043 62.999 -2.956 RESID 120 (S): N 116.251 116.251 119.735 -3.484 RESID 120 (S): HA 4.385 4.385 4.684 -0.299 RESID 120 (S): CA 55.352 55.352 57.836 -2.484 RESID 120 (S): CB 61.037 61.037 64.974 -3.937 RESID 120 (S): H 8.385 8.385 8.215 0.170 RESID 121 (M): N 123.171 123.171 121.756 1.415 RESID 121 (M): HA 4.289 4.289 4.712 -0.423 RESID 121 (M): CA 53.282 53.282 55.405 -2.123 RESID 121 (M): CB 30.755 30.755 34.599 -3.844 RESID 121 (M): H 8.297 8.297 8.442 -0.145 RESID 122 (K): HA 4.258 4.258 4.670 -0.412 RESID 122 (K): CA 53.669 53.669 55.804 -2.135 RESID 123 (E): N 122.135 122.135 121.542 0.593 RESID 123 (E): CA 47.903 47.903 56.084 -8.181 RESID 123 (E): CB 30.404 30.404 31.393 -0.989 RESID 123 (E): H 8.505 8.505 9.167 -0.662 RESID 124 (A): N 125.340 125.340 126.536 -1.196 RESID 124 (A): HA 4.331 4.331 4.750 -0.419 RESID 124 (A): CA 49.833 49.833 52.031 -2.198 RESID 124 (A): CB 16.665 16.665 20.056 -3.391 RESID 124 (A): H 8.422 8.422 8.446 -0.024 RESID 125 (G): N 108.426 108.426 108.146 0.280 RESID 125 (G): CA 42.741 42.741 45.797 -3.056 RESID 125 (G): H 8.401 8.401 8.267 0.134 RESID 126 (G): N 109.792 109.792 108.686 1.106 RESID 126 (G): CA 42.247 42.247 44.456 -2.209 RESID 126 (G): H 8.515 8.515 8.293 0.222 RESID 127 (K): N 120.366 120.366 122.688 -2.322 RESID 127 (K): HA 4.321 4.321 4.331 -0.010 RESID 127 (K): CA 53.544 53.544 56.205 -2.661 RESID 127 (K): CB 30.352 30.352 32.525 -2.173 RESID 127 (K): H 8.244 8.244 8.551 -0.307 RESID 128 (E): N 122.270 122.270 120.691 1.579 RESID 128 (E): CA 56.044 56.044 55.978 0.066 RESID 128 (E): H 8.559 8.559 8.066 0.493 RESID 129 (E): N 122.282 122.282 122.001 0.281 RESID 129 (E): CA 56.536 56.536 56.422 0.114 RESID 129 (E): CB 30.189 30.189 31.632 -1.443 RESID 129 (E): H 8.027 8.027 8.432 -0.405 RESID 130 (G): N 110.258 110.258 111.799 -1.541 RESID 130 (G): CA 41.661 41.661 44.567 -2.906 RESID 130 (G): H 10.190 10.190 8.489 1.701 RESID 132 (P): HA 4.379 4.379 4.482 -0.103 RESID 132 (P): CA 60.469 60.469 63.380 -2.911 RESID 132 (P): CB 29.231 29.231 30.757 -1.526 RESID 133 (Q): N 119.932 119.932 122.922 -2.990 RESID 133 (Q): HA 4.319 4.319 4.422 -0.103 RESID 133 (Q): CA 53.249 53.249 56.332 -3.083 RESID 133 (Q): CB 29.655 29.655 30.425 -0.770 RESID 133 (Q): H 8.478 8.478 8.043 0.435 RESID 134 (A): N 124.828 124.828 126.734 -1.906 RESID 134 (A): HA 4.249 4.249 4.657 -0.407 RESID 134 (A): CA 49.692 49.692 52.047 -2.355 RESID 134 (A): CB 16.024 16.024 19.924 -3.900 RESID 134 (A): H 8.263 8.263 8.506 -0.243 N HA C CA CB H RESID 4 (G): 5.026 ----- ----- -2.868 ----- -0.396 RESID 5 (A): 0.454 -0.357 ----- -2.006 -3.775 0.320 RESID 6 (S): -0.674 -0.553 ----- -1.800 -2.727 -0.276 RESID 7 (R): -2.357 ----- ----- 0.334 0.492 0.137 RESID 8 (D): 0.801 -0.290 ----- -1.344 -14.053 -0.722 RESID 9 (W): 0.260 -0.325 ----- -4.867 -1.864 0.364 RESID 10 (K): -2.177 0.261 ----- -1.295 -4.691 0.097 RESID 11 (M): 3.334 0.298 ----- -5.305 ----- -0.415 RESID 12 (A): -1.262 0.115 ----- 4.929 -0.610 0.172 RESID 13 (I): -0.207 ----- ----- 0.581 -8.714 0.540 RESID 15 (R): ----- ----- ----- 1.494 ----- ----- RESID 16 (C): -4.507 -0.269 ----- -1.839 2.765 -0.345 RESID 17 (S): -2.300 1.016 ----- -3.079 -1.936 -0.203 RESID 18 (N): -2.444 0.528 ----- -4.390 -1.381 -0.093 RESID 19 (V): 0.563 -0.485 ----- -3.756 -2.224 -0.029 RESID 20 (A): -0.635 0.070 -8.716 -0.586 -3.977 0.175 RESID 21 (V): 0.317 0.213 ----- -1.894 -1.709 0.469 RESID 22 (G): 4.286 ----- ----- -2.233 ----- 0.741 RESID 23 (V): 1.881 0.017 ----- -3.824 -1.653 -0.299 RESID 24 (G): 6.514 ----- ----- -1.383 ----- 0.719 RESID 25 (G): -0.417 ----- ----- -3.733 ----- -0.007 RESID 26 (K): ----- 0.096 ----- -2.735 ----- ----- RESID 27 (S): ----- 0.413 ----- -1.095 1.824 -0.707 RESID 28 (K): -3.883 -0.264 ----- 0.242 -1.606 0.418 RESID 29 (K): -3.063 -0.007 ----- -2.830 -1.318 0.135 RESID 30 (F): -0.821 -0.722 ----- -0.558 -1.874 0.003 RESID 31 (G): -0.045 ----- ----- -3.466 ----- -0.053 RESID 32 (E): -0.547 0.132 ----- -0.314 -2.009 0.473 RESID 33 (G): -0.458 ----- ----- -3.455 ----- 0.017 RESID 34 (N): -2.236 -0.672 ----- -0.750 -1.813 -0.516 RESID 35 (F): -3.811 0.041 ----- -1.914 -2.673 -1.145 RESID 36 (R): -0.701 -0.495 ----- -1.350 4.019 0.254 RESID 37 (W): -2.822 -0.157 ----- -2.151 -1.866 -0.042 RESID 38 (A): -3.520 0.516 ----- -1.928 -1.909 0.504 RESID 39 (I): -5.329 0.717 ----- -9.120 -6.665 0.326 RESID 40 (R): 0.758 0.239 ----- -3.164 -0.310 0.069 RESID 41 (M): ----- 0.442 ----- -4.766 -2.005 ----- RESID 42 (A): 1.708 0.574 ----- -2.527 -1.381 0.424 RESID 43 (N): 2.517 0.258 ----- -5.880 -2.515 0.608 RESID 44 (V): -1.222 0.145 ----- -3.271 -2.414 0.676 RESID 45 (S): -0.496 0.200 ----- -2.404 -1.915 -0.144 RESID 46 (T): -4.103 0.055 ----- -2.352 -1.611 -0.353 RESID 47 (G): -1.064 ----- ----- -2.101 ----- -0.401 RESID 48 (R): 0.014 0.412 ----- -4.959 0.564 0.407 RESID 49 (E): 5.760 -0.200 ----- -0.471 -2.834 0.688 RESID 50 (P): ----- ----- ----- 2.293 ----- ----- RESID 51 (G): -5.597 ----- ----- -3.047 ----- 0.026 RESID 52 (D): -3.264 -0.366 ----- -2.548 -5.072 -0.796 RESID 53 (I): 6.211 0.004 ----- -4.463 -2.758 0.414 RESID 54 (P): ----- -0.005 ----- -2.599 -3.276 ----- RESID 55 (E): -8.404 0.007 ----- -1.919 1.062 -0.261 RESID 56 (T): -4.874 0.242 ----- -5.433 -0.920 -0.465 RESID 57 (L): -1.675 0.373 ----- -2.125 -4.179 0.344 RESID 58 (D): 0.825 ----- ----- 0.848 -2.593 0.200 RESID 59 (Q): -1.733 -0.126 ----- -2.272 -2.474 0.142 RESID 60 (L): 1.122 0.169 ----- -3.289 5.790 0.020 RESID 61 (R): -1.292 -0.109 ----- -3.048 -1.080 1.284 RESID 62 (L): -1.333 -0.136 ----- -1.272 -3.458 0.047 RESID 63 (V): -1.410 -0.030 ----- -3.324 -2.828 -0.458 RESID 64 (I): -1.000 -0.078 ----- -0.379 -3.343 0.650 RESID 65 (C): 0.074 0.189 ----- -1.980 -2.452 1.102 RESID 66 (D): -0.250 -0.058 ----- 0.173 -2.703 0.533 RESID 67 (L): -1.339 -0.037 ----- -1.420 -9.248 0.492 RESID 69 (E): ----- 0.380 ----- -3.821 0.366 ----- RESID 70 (R): 2.810 0.466 ----- -6.960 0.044 0.554 RESID 71 (R): 3.569 -1.529 ----- -5.100 0.191 -0.224 RESID 73 (K): ----- 0.101 ----- -3.032 -1.501 ----- RESID 74 (F): -1.755 0.483 ----- -4.378 -2.455 0.758 RESID 75 (G): 4.816 ----- ----- -2.534 ----- 0.301 RESID 76 (S): -0.902 -0.176 ----- -3.382 -2.594 0.033 RESID 77 (S): -5.853 -0.211 ----- -2.903 -2.483 -0.185 RESID 78 (K): -3.838 0.707 ----- -5.529 -3.208 0.009 RESID 79 (E): -1.285 0.129 ----- -1.697 -2.748 1.023 RESID 80 (I): 0.075 -0.105 ----- -1.156 -0.851 0.051 RESID 81 (D): 0.550 -0.023 ----- -2.205 -3.078 -0.101 RESID 82 (M): -0.288 0.366 ----- -4.693 -3.226 0.383 RESID 83 (A): 4.877 -0.042 ----- -1.066 -3.421 2.213 RESID 84 (I): -2.742 -0.138 ----- -1.047 -2.601 0.654 RESID 85 (V): -1.948 0.462 ----- -10.833 -1.728 -0.106 RESID 86 (T): 1.774 0.687 ----- -5.627 -2.033 0.307 RESID 87 (L): -0.369 0.738 ----- -0.836 -9.554 0.243 RESID 88 (K): -0.350 0.637 ----- -3.624 -2.714 0.307 RESID 89 (V): 1.804 0.225 ----- -9.352 ----- 0.451 RESID 90 (F): -1.766 -0.086 ----- -3.243 -3.347 -0.339 RESID 91 (A): -2.676 0.935 ----- -0.330 -2.154 0.858 RESID 92 (V): -4.198 -0.085 ----- -2.560 -0.538 -0.206 RESID 93 (A): -1.427 0.435 ----- -4.407 -1.671 0.617 RESID 94 (G): -1.660 ----- ----- -1.719 ----- -0.682 RESID 95 (L): -0.448 0.022 ----- -2.799 -3.586 0.258 RESID 96 (L): -1.278 -0.114 ----- -2.182 -2.496 -0.097 RESID 97 (N): -2.863 -0.225 ----- -3.028 -3.177 -0.640 RESID 98 (M): -1.678 0.297 ----- -4.902 -3.537 0.436 RESID 99 (T): 2.926 -0.383 ----- -1.639 -3.077 0.330 RESID 100 (V): ----- -0.058 ----- -5.369 ----- 0.689 RESID 101 (S): 5.144 -0.170 ----- -1.323 -2.109 -0.551 RESID 102 (T): -0.131 0.613 ----- -4.054 -0.438 -0.153 RESID 103 (A): -4.384 -0.104 ----- -3.258 -3.087 -0.079 RESID 104 (A): -0.354 0.305 ----- -2.264 -1.708 0.107 RESID 105 (A): -0.528 0.205 ----- -2.641 -2.574 0.355 RESID 106 (A): 0.061 -0.681 ----- -3.858 -2.492 0.190 RESID 107 (E): 0.849 -0.118 ----- -2.130 -1.998 0.560 RESID 108 (N): -0.733 0.051 ----- -1.768 -2.869 0.109 RESID 109 (M): -1.310 -0.001 ----- -1.874 -2.308 0.363 RESID 110 (Y): 1.456 -0.410 ----- -2.618 -2.183 -0.498 RESID 111 (S): -2.736 0.522 ----- -1.930 -2.732 -0.548 RESID 112 (Q): 3.652 0.008 ----- -2.194 -3.263 0.729 RESID 113 (M): -1.923 -0.072 ----- -3.281 -2.301 -0.062 RESID 114 (G): 2.251 ----- ----- -2.223 ----- 0.440 RESID 115 (L): -2.007 -0.377 ----- -1.681 -6.301 -0.256 RESID 116 (D): -2.032 0.052 ----- -1.956 -6.013 1.116 RESID 117 (T): -0.458 -0.324 ----- -3.243 -2.083 -1.326 RESID 118 (R): 3.736 -0.161 ----- -2.001 2.166 0.722 RESID 119 (P): ----- -2.499 ----- -2.956 ----- ----- RESID 120 (S): -3.484 -0.299 ----- -2.484 -3.937 0.170 RESID 121 (M): 1.415 -0.423 ----- -2.123 -3.844 -0.145 RESID 122 (K): ----- -0.412 ----- -2.135 ----- ----- RESID 123 (E): 0.593 ----- ----- -8.181 -0.989 -0.662 RESID 124 (A): -1.196 -0.419 ----- -2.198 -3.391 -0.024 RESID 125 (G): 0.280 ----- ----- -3.056 ----- 0.134 RESID 126 (G): 1.106 ----- ----- -2.209 ----- 0.222 RESID 127 (K): -2.322 -0.010 ----- -2.661 -2.173 -0.307 RESID 128 (E): 1.579 ----- ----- 0.066 ----- 0.493 RESID 129 (E): 0.281 ----- ----- 0.114 -1.443 -0.405 RESID 130 (G): -1.541 ----- ----- -2.906 ----- 1.701 RESID 132 (P): ----- -0.103 ----- -2.911 -1.526 ----- RESID 133 (Q): -2.990 -0.103 ----- -3.083 -0.770 0.435 RESID 134 (A): -1.906 -0.407 ----- -2.355 -3.900 -0.243 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 116 Average Difference: 0.533 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 106 Average Difference: -0.003 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 8.716 ppm Count: 1 Average Difference: 8.716 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.336 ppm Count: 128 Average Difference: 2.620 +/- 2.073 ppm DATA CS_STAT_INFO CB RMS: 3.414 ppm Count: 105 Average Difference: 2.391 +/- 2.449 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 118 Average Difference: -0.140 +/- 0.523 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 120.906 -1.540 RESID 3 (N): HA 4.583 4.583 4.743 -0.160 RESID 3 (N): CA 51.391 51.391 53.589 -2.198 RESID 3 (N): CB 35.712 35.712 38.901 -3.189 RESID 3 (N): H 8.596 8.596 8.572 0.024 RESID 4 (G): N 112.829 112.829 106.116 6.713 RESID 4 (G): CA 42.702 42.702 45.264 -2.562 RESID 4 (G): H 8.073 8.073 8.200 -0.127 RESID 5 (A): N 123.630 123.630 122.211 1.419 RESID 5 (A): HA 4.403 4.403 4.618 -0.215 RESID 5 (A): CA 49.640 49.640 52.595 -2.955 RESID 5 (A): CB 16.414 16.414 19.511 -3.096 RESID 5 (A): H 8.008 8.008 8.409 -0.401 RESID 6 (S): N 114.866 114.866 116.166 -1.300 RESID 6 (S): HA 4.270 4.270 4.352 -0.082 RESID 6 (S): CA 56.023 56.023 60.835 -4.812 RESID 6 (S): CB 60.936 60.936 62.797 -1.861 RESID 6 (S): H 8.293 8.293 8.408 -0.115 RESID 7 (R): N 119.250 119.250 121.542 -2.292 RESID 7 (R): CA 59.506 59.506 59.337 0.169 RESID 7 (R): CB 30.422 30.422 30.029 0.393 RESID 7 (R): H 8.305 8.305 8.573 -0.268 RESID 8 (D): N 119.662 119.662 118.571 1.091 RESID 8 (D): HA 4.153 4.153 4.439 -0.286 RESID 8 (D): CA 56.554 56.554 58.032 -1.478 RESID 8 (D): CB 26.501 26.501 40.418 -13.917 RESID 8 (D): H 7.915 7.915 8.579 -0.664 RESID 9 (W): N 121.861 121.861 121.337 0.524 RESID 9 (W): HA 4.116 4.116 4.432 -0.316 RESID 9 (W): CA 55.962 55.962 60.400 -4.438 RESID 9 (W): CB 28.022 28.022 30.046 -2.024 RESID 9 (W): H 8.222 8.222 7.533 0.689 RESID 10 (K): N 118.681 118.681 119.655 -0.974 RESID 10 (K): HA 4.282 4.282 3.889 0.393 RESID 10 (K): CA 58.899 58.899 59.711 -0.812 RESID 10 (K): CB 28.039 28.039 32.430 -4.391 RESID 10 (K): H 8.003 8.003 8.467 -0.464 RESID 11 (M): N 119.366 119.366 118.744 0.622 RESID 11 (M): HA 4.559 4.559 4.169 0.390 RESID 11 (M): CA 53.485 53.485 58.031 -4.546 RESID 11 (M): H 8.041 8.041 8.133 -0.092 RESID 12 (A): N 122.650 122.650 122.265 0.385 RESID 12 (A): HA 4.209 4.209 3.995 0.214 RESID 12 (A): CA 59.799 59.799 54.827 4.972 RESID 12 (A): CB 17.772 17.772 18.109 -0.337 RESID 12 (A): H 7.904 7.904 7.787 0.117 RESID 13 (I): N 117.322 117.322 118.272 -0.950 RESID 13 (I): CA 64.578 64.578 63.114 1.464 RESID 13 (I): CB 28.903 28.903 36.687 -7.784 RESID 13 (I): H 8.380 8.380 7.773 0.607 RESID 15 (R): CA 59.916 59.916 58.377 1.539 RESID 16 (C): N 116.263 116.263 120.329 -4.066 RESID 16 (C): HA 4.045 4.045 4.158 -0.113 RESID 16 (C): CA 59.784 59.784 61.987 -2.203 RESID 16 (C): CB 28.810 28.810 26.832 1.978 RESID 16 (C): H 7.799 7.799 8.032 -0.233 RESID 17 (S): N 114.606 114.606 116.905 -2.299 RESID 17 (S): HA 4.952 4.952 4.520 0.432 RESID 17 (S): CA 58.171 58.171 61.263 -3.092 RESID 17 (S): CB 60.740 60.740 63.130 -2.390 RESID 17 (S): H 7.830 7.830 8.575 -0.745 RESID 18 (N): N 116.143 116.143 117.473 -1.330 RESID 18 (N): HA 5.008 5.008 4.708 0.300 RESID 18 (N): CA 50.475 50.475 53.871 -3.396 RESID 18 (N): CB 37.289 37.289 39.201 -1.912 RESID 18 (N): H 7.557 7.557 7.688 -0.131 RESID 19 (V): N 121.616 121.616 120.529 1.087 RESID 19 (V): HA 3.499 3.499 3.902 -0.403 RESID 19 (V): CA 59.730 59.730 64.233 -4.503 RESID 19 (V): CB 29.042 29.042 32.250 -3.208 RESID 19 (V): H 7.919 7.919 7.730 0.189 RESID 20 (A): N 129.139 129.139 128.697 0.442 RESID 20 (A): HA 4.795 4.795 4.653 0.142 RESID 20 (A): C 169.500 169.500 177.544 -8.044 RESID 20 (A): CA 49.415 49.415 50.188 -0.772 RESID 20 (A): CB 17.716 17.716 22.018 -4.302 RESID 20 (A): H 8.150 8.150 8.088 0.062 RESID 21 (V): N 120.390 120.390 120.586 -0.196 RESID 21 (V): HA 3.767 3.767 3.751 0.016 RESID 21 (V): CA 63.578 63.578 64.398 -0.820 RESID 21 (V): CB 29.746 29.746 31.607 -1.861 RESID 21 (V): H 8.319 8.319 7.927 0.392 RESID 22 (G): N 108.884 108.884 104.233 4.651 RESID 22 (G): CA 41.968 41.968 43.664 -1.696 RESID 22 (G): H 8.221 8.221 7.604 0.617 RESID 23 (V): N 117.439 117.439 116.374 1.065 RESID 23 (V): HA 4.238 4.238 4.075 0.163 RESID 23 (V): CA 59.088 59.088 63.950 -4.862 RESID 23 (V): CB 30.434 30.434 32.217 -1.783 RESID 23 (V): H 8.003 8.003 8.427 -0.424 RESID 24 (G): N 112.616 112.616 105.286 7.330 RESID 24 (G): CA 42.779 42.779 44.460 -1.681 RESID 24 (G): H 8.716 8.716 7.478 1.238 RESID 25 (G): N 108.753 108.753 109.042 -0.289 RESID 25 (G): CA 42.000 42.000 45.409 -3.409 RESID 25 (G): H 8.286 8.286 8.325 -0.039 RESID 26 (K): HA 4.376 4.376 4.418 -0.042 RESID 26 (K): CA 53.512 53.512 55.819 -2.307 RESID 27 (S): HA 4.922 4.922 4.502 0.420 RESID 27 (S): CA 56.876 56.876 58.373 -1.497 RESID 27 (S): CB 64.578 64.578 63.202 1.376 RESID 27 (S): H 7.831 7.831 8.537 -0.706 RESID 28 (K): N 122.919 122.919 126.714 -3.795 RESID 28 (K): HA 4.184 4.184 4.406 -0.222 RESID 28 (K): CA 56.539 56.539 56.562 -0.023 RESID 28 (K): CB 33.366 33.366 34.983 -1.617 RESID 28 (K): H 8.589 8.589 8.465 0.124 RESID 29 (K): N 120.917 120.917 121.144 -0.227 RESID 29 (K): HA 4.383 4.383 4.787 -0.404 RESID 29 (K): CA 53.535 53.535 55.132 -1.597 RESID 29 (K): CB 32.076 32.076 33.953 -1.877 RESID 29 (K): H 8.471 8.471 7.947 0.524 RESID 30 (F): N 119.366 119.366 119.250 0.116 RESID 30 (F): HA 3.858 3.858 4.478 -0.620 RESID 30 (F): CA 58.172 58.172 57.614 0.558 RESID 30 (F): CB 38.242 38.242 40.238 -1.996 RESID 30 (F): H 8.000 8.000 8.132 -0.132 RESID 31 (G): N 106.991 106.991 103.609 3.382 RESID 31 (G): CA 40.936 40.936 43.859 -2.923 RESID 31 (G): H 8.404 8.404 7.213 1.191 RESID 32 (E): N 120.491 120.491 120.833 -0.342 RESID 32 (E): HA 4.112 4.112 4.081 0.031 RESID 32 (E): CA 58.171 58.171 59.377 -1.206 RESID 32 (E): CB 27.306 27.306 29.169 -1.863 RESID 32 (E): H 9.168 9.168 8.739 0.429 RESID 33 (G): N 109.241 109.241 107.524 1.717 RESID 33 (G): CA 43.591 43.591 46.855 -3.264 RESID 33 (G): H 8.613 8.613 8.586 0.027 RESID 34 (N): N 118.241 118.241 121.363 -3.122 RESID 34 (N): HA 4.038 4.038 4.400 -0.362 RESID 34 (N): CA 54.463 54.463 56.054 -1.591 RESID 34 (N): CB 36.394 36.394 38.214 -1.820 RESID 34 (N): H 7.897 7.897 7.255 0.642 RESID 35 (F): N 117.116 117.116 119.201 -2.085 RESID 35 (F): HA 4.088 4.088 4.106 -0.018 RESID 35 (F): CA 59.312 59.312 60.453 -1.141 RESID 35 (F): CB 35.828 35.828 37.669 -1.841 RESID 35 (F): H 7.180 7.180 7.575 -0.395 RESID 36 (R): N 117.825 117.825 118.884 -1.059 RESID 36 (R): HA 3.572 3.572 4.054 -0.482 RESID 36 (R): CA 58.242 58.242 59.409 -1.167 RESID 36 (R): CB 33.997 33.997 29.495 4.502 RESID 36 (R): H 8.278 8.278 8.494 -0.216 RESID 37 (W): N 118.845 118.845 122.535 -3.690 RESID 37 (W): HA 4.134 4.134 4.271 -0.137 RESID 37 (W): CA 58.900 58.900 61.086 -2.186 RESID 37 (W): CB 27.449 27.449 29.486 -2.037 RESID 37 (W): H 8.106 8.106 7.884 0.222 RESID 38 (A): N 119.609 119.609 122.825 -3.216 RESID 38 (A): HA 4.429 4.429 3.671 0.758 RESID 38 (A): CA 52.894 52.894 54.967 -2.073 RESID 38 (A): CB 16.399 16.399 18.651 -2.252 RESID 38 (A): H 8.332 8.332 8.007 0.325 RESID 39 (I): N 114.866 114.866 119.854 -4.988 RESID 39 (I): HA 4.364 4.364 3.576 0.788 RESID 39 (I): CA 55.584 55.584 66.249 -10.665 RESID 39 (I): CB 31.492 31.492 37.712 -6.220 RESID 39 (I): H 8.161 8.161 8.589 -0.428 RESID 40 (R): N 120.240 120.240 118.999 1.241 RESID 40 (R): HA 4.066 4.066 3.783 0.283 RESID 40 (R): CA 56.639 56.639 59.829 -3.190 RESID 40 (R): CB 29.809 29.809 30.054 -0.245 RESID 40 (R): H 8.446 8.446 8.023 0.423 RESID 41 (M): HA 4.305 4.305 3.843 0.462 RESID 41 (M): CA 53.585 53.585 58.614 -5.029 RESID 41 (M): CB 29.902 29.902 32.084 -2.182 RESID 42 (A): N 122.782 122.782 120.697 2.085 RESID 42 (A): HA 4.548 4.548 3.864 0.684 RESID 42 (A): CA 52.276 52.276 55.123 -2.846 RESID 42 (A): CB 16.860 16.860 18.222 -1.362 RESID 42 (A): H 8.556 8.556 8.308 0.248 RESID 43 (N): N 119.366 119.366 117.144 2.222 RESID 43 (N): HA 4.694 4.694 4.432 0.262 RESID 43 (N): CA 50.337 50.337 56.089 -5.752 RESID 43 (N): CB 35.691 35.691 38.279 -2.588 RESID 43 (N): H 8.613 8.613 8.250 0.363 RESID 44 (V): N 118.466 118.466 120.216 -1.750 RESID 44 (V): HA 3.899 3.899 3.733 0.166 RESID 44 (V): CA 63.094 63.094 65.804 -2.710 RESID 44 (V): CB 28.921 28.921 31.521 -2.600 RESID 44 (V): H 8.464 8.464 7.729 0.735 RESID 45 (S): N 113.763 113.763 114.534 -0.771 RESID 45 (S): HA 4.328 4.328 4.061 0.267 RESID 45 (S): CA 58.553 58.553 61.419 -2.866 RESID 45 (S): CB 61.343 61.343 63.295 -1.952 RESID 45 (S): H 7.963 7.963 7.904 0.059 RESID 46 (T): N 106.729 106.729 108.856 -2.127 RESID 46 (T): HA 4.602 4.602 4.553 0.049 RESID 46 (T): CA 58.026 58.026 60.558 -2.532 RESID 46 (T): CB 67.285 67.285 69.445 -2.160 RESID 46 (T): H 7.560 7.560 7.874 -0.314 RESID 47 (G): N 109.384 109.384 110.736 -1.352 RESID 47 (G): CA 43.809 43.809 45.902 -2.093 RESID 47 (G): H 7.539 7.539 8.078 -0.539 RESID 48 (R): N 120.563 120.563 120.364 0.199 RESID 48 (R): HA 4.353 4.353 3.892 0.461 RESID 48 (R): CA 52.339 52.339 57.202 -4.863 RESID 48 (R): CB 29.760 29.760 29.334 0.426 RESID 48 (R): H 8.220 8.220 7.769 0.451 RESID 49 (E): N 122.874 122.874 116.226 6.648 RESID 49 (E): HA 4.322 4.322 4.519 -0.197 RESID 49 (E): CA 54.134 54.134 54.294 -0.160 RESID 49 (E): CB 29.104 29.104 32.326 -3.222 RESID 49 (E): H 8.661 8.661 7.872 0.789 RESID 50 (P): CA 65.894 65.894 63.672 2.221 RESID 51 (G): N 102.859 102.859 108.693 -5.834 RESID 51 (G): CA 42.077 42.077 45.173 -3.096 RESID 51 (G): H 8.368 8.368 8.349 0.019 RESID 52 (D): N 120.491 120.491 123.214 -2.723 RESID 52 (D): HA 4.380 4.380 4.741 -0.361 RESID 52 (D): CA 51.681 51.681 54.162 -2.481 RESID 52 (D): CB 37.801 37.801 42.693 -4.891 RESID 52 (D): H 7.204 7.204 7.975 -0.771 RESID 53 (I): N 127.662 127.662 121.480 6.182 RESID 53 (I): HA 4.530 4.530 4.486 0.044 RESID 53 (I): CA 54.127 54.127 58.805 -4.678 RESID 53 (I): CB 35.495 35.495 38.183 -2.688 RESID 53 (I): H 8.255 8.255 7.809 0.446 RESID 54 (P): HA 4.486 4.486 4.516 -0.030 RESID 54 (P): CA 60.119 60.119 62.682 -2.563 RESID 54 (P): CB 28.795 28.795 32.059 -3.264 RESID 55 (E): N 117.116 117.116 123.280 -6.164 RESID 55 (E): HA 4.506 4.506 4.321 0.185 RESID 55 (E): CA 54.283 54.283 55.886 -1.603 RESID 55 (E): CB 29.682 29.682 27.760 1.922 RESID 55 (E): H 8.580 8.580 8.733 -0.153 RESID 56 (T): N 105.122 105.122 110.886 -5.764 RESID 56 (T): HA 4.832 4.832 4.645 0.187 RESID 56 (T): CA 55.381 55.381 60.257 -4.876 RESID 56 (T): CB 70.771 70.771 71.939 -1.168 RESID 56 (T): H 7.367 7.367 7.611 -0.244 RESID 57 (L): N 122.564 122.564 126.246 -3.682 RESID 57 (L): HA 4.432 4.432 3.957 0.475 RESID 57 (L): CA 55.409 55.409 57.655 -2.246 RESID 57 (L): CB 37.861 37.861 41.923 -4.062 RESID 57 (L): H 9.222 9.222 8.941 0.281 RESID 58 (D): N 119.366 119.366 119.017 0.349 RESID 58 (D): CA 58.280 58.280 57.402 0.878 RESID 58 (D): CB 37.357 37.357 40.521 -3.164 RESID 58 (D): H 8.570 8.570 8.479 0.091 RESID 59 (Q): N 118.241 118.241 119.215 -0.974 RESID 59 (Q): HA 4.032 4.032 4.063 -0.031 RESID 59 (Q): CA 55.917 55.917 58.776 -2.859 RESID 59 (Q): CB 26.074 26.074 28.888 -2.814 RESID 59 (Q): H 7.823 7.823 7.705 0.118 RESID 60 (L): N 121.691 121.691 121.840 -0.149 RESID 60 (L): HA 4.079 4.079 4.022 0.057 RESID 60 (L): CA 55.271 55.271 58.389 -3.118 RESID 60 (L): CB 47.637 47.637 41.973 5.664 RESID 60 (L): H 8.187 8.187 8.244 -0.057 RESID 61 (R): N 117.960 117.960 118.999 -1.039 RESID 61 (R): HA 4.066 4.066 4.128 -0.062 RESID 61 (R): CA 56.182 56.182 59.338 -3.156 RESID 61 (R): CB 28.916 28.916 30.117 -1.201 RESID 61 (R): H 9.133 9.133 8.254 0.879 RESID 62 (L): N 118.408 118.408 120.509 -2.101 RESID 62 (L): HA 4.026 4.026 4.269 -0.243 RESID 62 (L): CA 56.080 56.080 57.613 -1.533 RESID 62 (L): CB 38.364 38.364 41.770 -3.406 RESID 62 (L): H 7.817 7.817 7.798 0.019 RESID 63 (V): N 119.177 119.177 119.075 0.102 RESID 63 (V): HA 3.537 3.537 3.675 -0.138 RESID 63 (V): CA 64.501 64.501 66.428 -1.927 RESID 63 (V): CB 28.884 28.884 30.923 -2.039 RESID 63 (V): H 7.368 7.368 7.705 -0.337 RESID 64 (I): N 119.068 119.068 120.828 -1.760 RESID 64 (I): HA 3.540 3.540 3.699 -0.159 RESID 64 (I): CA 64.481 64.481 65.920 -1.439 RESID 64 (I): CB 34.712 34.712 37.815 -3.103 RESID 64 (I): H 8.320 8.320 7.922 0.398 RESID 65 (C): N 119.131 119.131 117.075 2.056 RESID 65 (C): HA 4.330 4.330 4.045 0.285 RESID 65 (C): CA 60.908 60.908 62.325 -1.417 RESID 65 (C): CB 23.892 23.892 27.583 -3.691 RESID 65 (C): H 9.076 9.076 7.934 1.142 RESID 66 (D): N 120.537 120.537 122.516 -1.979 RESID 66 (D): HA 4.312 4.312 4.483 -0.171 RESID 66 (D): CA 57.764 57.764 56.913 0.852 RESID 66 (D): CB 38.185 38.185 40.858 -2.673 RESID 66 (D): H 8.512 8.512 8.368 0.144 RESID 67 (L): N 119.364 119.364 120.676 -1.312 RESID 67 (L): HA 3.970 3.970 4.059 -0.089 RESID 67 (L): CA 56.986 56.986 57.590 -0.604 RESID 67 (L): CB 32.746 32.746 42.012 -9.266 RESID 67 (L): H 8.971 8.971 7.987 0.984 RESID 69 (E): HA 4.429 4.429 4.005 0.424 RESID 69 (E): CA 55.765 55.765 59.623 -3.858 RESID 69 (E): CB 29.801 29.801 29.504 0.297 RESID 70 (R): N 122.186 122.186 119.151 3.035 RESID 70 (R): HA 4.486 4.486 4.118 0.368 RESID 70 (R): CA 52.533 52.533 59.621 -7.088 RESID 70 (R): CB 30.341 30.341 30.214 0.127 RESID 70 (R): H 8.345 8.345 7.894 0.451 RESID 71 (R): N 121.616 121.616 118.738 2.878 RESID 71 (R): HA 2.624 2.624 4.041 -1.417 RESID 71 (R): CA 54.179 54.179 58.811 -4.632 RESID 71 (R): CB 30.007 30.007 29.561 0.446 RESID 71 (R): H 8.480 8.480 7.959 0.521 RESID 73 (K): HA 4.072 4.072 4.067 0.005 RESID 73 (K): CA 55.976 55.976 58.841 -2.865 RESID 73 (K): CB 30.752 30.752 32.389 -1.637 RESID 74 (F): N 115.001 115.001 117.534 -2.533 RESID 74 (F): HA 4.822 4.822 4.313 0.509 RESID 74 (F): CA 55.121 55.121 59.455 -4.334 RESID 74 (F): CB 37.587 37.587 40.552 -2.965 RESID 74 (F): H 8.530 8.530 7.789 0.741 RESID 75 (G): N 110.366 110.366 105.013 5.353 RESID 75 (G): CA 42.004 42.004 44.838 -2.834 RESID 75 (G): H 7.799 7.799 7.686 0.113 RESID 76 (S): N 113.283 113.283 114.599 -1.316 RESID 76 (S): HA 4.523 4.523 4.824 -0.301 RESID 76 (S): CA 54.361 54.361 57.435 -3.074 RESID 76 (S): CB 61.887 61.887 65.378 -3.491 RESID 76 (S): H 8.417 8.417 8.467 -0.050 RESID 77 (S): N 114.950 114.950 119.289 -4.339 RESID 77 (S): HA 4.535 4.535 5.001 -0.466 RESID 77 (S): CA 53.833 53.833 56.898 -3.066 RESID 77 (S): CB 63.488 63.488 65.540 -2.052 RESID 77 (S): H 8.428 8.428 8.467 -0.039 RESID 78 (K): N 122.032 122.032 123.832 -1.800 RESID 78 (K): HA 4.675 4.675 4.000 0.675 RESID 78 (K): CA 54.127 54.127 59.463 -5.336 RESID 78 (K): CB 29.235 29.235 32.221 -2.986 RESID 78 (K): H 9.044 9.044 8.900 0.144 RESID 79 (E): N 118.232 118.232 119.714 -1.482 RESID 79 (E): HA 4.292 4.292 4.194 0.098 RESID 79 (E): CA 58.104 58.104 60.105 -2.001 RESID 79 (E): CB 26.846 26.846 29.469 -2.623 RESID 79 (E): H 8.795 8.795 7.954 0.841 RESID 80 (I): N 120.491 120.491 120.729 -0.238 RESID 80 (I): HA 3.729 3.729 3.700 0.029 RESID 80 (I): CA 62.466 62.466 65.542 -3.076 RESID 80 (I): CB 36.109 36.109 37.966 -1.857 RESID 80 (I): H 7.892 7.892 7.713 0.179 RESID 81 (D): N 120.491 120.491 120.258 0.233 RESID 81 (D): HA 4.306 4.306 4.349 -0.043 RESID 81 (D): CA 55.374 55.374 57.871 -2.497 RESID 81 (D): CB 37.376 37.376 40.534 -3.158 RESID 81 (D): H 8.424 8.424 8.437 -0.013 RESID 82 (M): N 118.588 118.588 118.519 0.069 RESID 82 (M): HA 4.610 4.610 4.140 0.470 RESID 82 (M): CA 54.472 54.472 59.334 -4.862 RESID 82 (M): CB 29.557 29.557 32.659 -3.102 RESID 82 (M): H 8.215 8.215 8.185 0.030 RESID 83 (A): N 127.525 127.525 123.378 4.147 RESID 83 (A): HA 4.099 4.099 4.209 -0.110 RESID 83 (A): CA 53.908 53.908 55.111 -1.203 RESID 83 (A): CB 14.810 14.810 18.305 -3.495 RESID 83 (A): H 10.165 10.165 7.811 2.354 RESID 84 (I): N 115.968 115.968 118.492 -2.524 RESID 84 (I): HA 3.534 3.534 3.638 -0.104 RESID 84 (I): CA 64.377 64.377 65.618 -1.240 RESID 84 (I): CB 35.417 35.417 38.059 -2.642 RESID 84 (I): H 8.437 8.437 7.772 0.665 RESID 85 (V): N 117.106 117.106 119.897 -2.791 RESID 85 (V): HA 4.045 4.045 3.474 0.571 RESID 85 (V): CA 55.925 55.925 67.539 -11.614 RESID 85 (V): CB 29.185 29.185 31.491 -2.306 RESID 85 (V): H 7.835 7.835 7.817 0.018 RESID 86 (T): N 116.673 116.673 114.781 1.892 RESID 86 (T): HA 4.181 4.181 3.911 0.270 RESID 86 (T): CA 59.627 59.627 66.481 -6.854 RESID 86 (T): CB 65.856 65.856 68.726 -2.870 RESID 86 (T): H 8.254 8.254 8.306 -0.052 RESID 87 (L): N 121.447 121.447 121.949 -0.502 RESID 87 (L): HA 4.582 4.582 4.031 0.551 RESID 87 (L): CA 56.856 56.856 57.644 -0.788 RESID 87 (L): CB 31.825 31.825 41.714 -9.889 RESID 87 (L): H 7.913 7.913 7.900 0.013 RESID 88 (K): N 119.505 119.505 119.936 -0.431 RESID 88 (K): HA 4.141 4.141 3.626 0.515 RESID 88 (K): CA 56.070 56.070 59.525 -3.454 RESID 88 (K): CB 29.887 29.887 32.249 -2.362 RESID 88 (K): H 7.970 7.970 7.581 0.389 RESID 89 (V): N 119.366 119.366 117.587 1.779 RESID 89 (V): HA 3.820 3.820 3.542 0.278 RESID 89 (V): CA 56.956 56.956 66.357 -9.401 RESID 89 (V): H 8.082 8.082 8.011 0.071 RESID 90 (F): N 119.366 119.366 120.649 -1.283 RESID 90 (F): HA 4.424 4.424 4.019 0.405 RESID 90 (F): CA 55.151 55.151 59.424 -4.273 RESID 90 (F): CB 35.630 35.630 38.758 -3.127 RESID 90 (F): H 8.104 8.104 8.459 -0.355 RESID 91 (A): N 118.916 118.916 122.028 -3.112 RESID 91 (A): HA 4.516 4.516 3.655 0.861 RESID 91 (A): CA 54.412 54.412 54.886 -0.474 RESID 91 (A): CB 15.890 15.890 18.029 -2.139 RESID 91 (A): H 8.187 8.187 7.001 1.186 RESID 92 (V): N 113.741 113.741 118.807 -5.066 RESID 92 (V): HA 3.587 3.587 3.559 0.028 RESID 92 (V): CA 63.579 63.579 67.127 -3.548 RESID 92 (V): CB 30.792 30.792 31.754 -0.962 RESID 92 (V): H 8.196 8.196 8.024 0.172 RESID 93 (A): N 119.366 119.366 120.396 -1.030 RESID 93 (A): HA 4.694 4.694 4.198 0.496 RESID 93 (A): CA 50.281 50.281 54.630 -4.349 RESID 93 (A): CB 16.715 16.715 18.014 -1.299 RESID 93 (A): H 8.564 8.564 7.918 0.646 RESID 94 (G): N 104.958 104.958 107.503 -2.545 RESID 94 (G): CA 43.924 43.924 45.858 -1.934 RESID 94 (G): H 6.940 6.940 7.275 -0.335 RESID 95 (L): N 120.679 120.679 121.447 -0.768 RESID 95 (L): HA 4.005 4.005 4.070 -0.065 RESID 95 (L): CA 54.404 54.404 57.063 -2.659 RESID 95 (L): CB 38.225 38.225 41.345 -3.120 RESID 95 (L): H 7.724 7.724 7.835 -0.111 RESID 96 (L): N 115.261 115.261 117.093 -1.832 RESID 96 (L): HA 4.275 4.275 4.257 0.018 RESID 96 (L): CA 52.270 52.270 54.740 -2.470 RESID 96 (L): CB 38.686 38.686 42.384 -3.698 RESID 96 (L): H 7.723 7.723 7.646 0.077 RESID 97 (N): N 112.672 112.672 113.500 -0.828 RESID 97 (N): HA 4.241 4.241 4.401 -0.160 RESID 97 (N): CA 51.200 51.200 54.164 -2.964 RESID 97 (N): CB 34.445 34.445 36.547 -2.102 RESID 97 (N): H 6.694 6.694 7.365 -0.671 RESID 98 (M): N 115.968 115.968 116.951 -0.983 RESID 98 (M): HA 4.614 4.614 4.291 0.323 RESID 98 (M): CA 51.685 51.685 57.257 -5.572 RESID 98 (M): CB 29.808 29.808 33.166 -3.358 RESID 98 (M): H 8.168 8.168 7.598 0.570 RESID 99 (T): N 118.683 118.683 115.010 3.673 RESID 99 (T): HA 4.184 4.184 4.454 -0.270 RESID 99 (T): CA 59.813 59.813 61.281 -1.468 RESID 99 (T): CB 65.438 65.438 68.890 -3.452 RESID 99 (T): H 8.562 8.562 8.266 0.296 RESID 100 (V): HA 4.119 4.119 4.181 -0.062 RESID 100 (V): CA 56.702 56.702 62.172 -5.470 RESID 100 (V): H 8.392 8.392 7.851 0.541 RESID 101 (S): N 121.736 121.736 120.228 1.508 RESID 101 (S): HA 4.645 4.645 4.645 -0.000 RESID 101 (S): CA 56.852 56.852 57.959 -1.107 RESID 101 (S): CB 61.739 61.739 63.454 -1.715 RESID 101 (S): H 8.079 8.079 8.843 -0.764 RESID 102 (T): N 110.147 110.147 110.347 -0.200 RESID 102 (T): HA 5.450 5.450 4.866 0.584 RESID 102 (T): CA 56.522 56.522 60.761 -4.239 RESID 102 (T): CB 71.007 71.007 71.207 -0.200 RESID 102 (T): H 7.276 7.276 7.255 0.021 RESID 103 (A): N 124.013 124.013 128.944 -4.931 RESID 103 (A): HA 3.954 3.954 4.019 -0.065 RESID 103 (A): CA 52.278 52.278 55.445 -3.167 RESID 103 (A): CB 15.684 15.684 18.695 -3.010 RESID 103 (A): H 8.433 8.433 8.476 -0.043 RESID 104 (A): N 119.649 119.649 120.135 -0.486 RESID 104 (A): HA 4.286 4.286 4.017 0.269 RESID 104 (A): CA 52.302 52.302 54.396 -2.094 RESID 104 (A): CB 16.520 16.520 18.224 -1.704 RESID 104 (A): H 8.474 8.474 8.294 0.180 RESID 105 (A): N 120.587 120.587 121.096 -0.509 RESID 105 (A): HA 4.264 4.264 4.058 0.206 RESID 105 (A): CA 52.198 52.198 54.797 -2.599 RESID 105 (A): CB 15.745 15.745 18.316 -2.571 RESID 105 (A): H 8.050 8.050 7.697 0.353 RESID 106 (A): N 121.752 121.752 121.409 0.343 RESID 106 (A): HA 3.267 3.267 3.918 -0.651 RESID 106 (A): CA 51.511 51.511 55.318 -3.807 RESID 106 (A): CB 16.048 16.048 18.118 -2.070 RESID 106 (A): H 8.071 8.071 7.844 0.227 RESID 107 (E): N 119.133 119.133 118.686 0.447 RESID 107 (E): HA 3.859 3.859 4.030 -0.171 RESID 107 (E): CA 57.335 57.335 59.568 -2.233 RESID 107 (E): CB 27.109 27.109 29.657 -2.548 RESID 107 (E): H 8.711 8.711 7.962 0.749 RESID 108 (N): N 118.306 118.306 118.876 -0.570 RESID 108 (N): HA 4.601 4.601 4.494 0.107 RESID 108 (N): CA 53.971 53.971 56.103 -2.132 RESID 108 (N): CB 35.452 35.452 38.487 -3.035 RESID 108 (N): H 8.045 8.045 7.943 0.102 RESID 109 (M): N 120.038 120.038 120.498 -0.460 RESID 109 (M): HA 4.305 4.305 4.284 0.021 RESID 109 (M): CA 55.602 55.602 57.326 -1.724 RESID 109 (M): CB 29.771 29.771 31.840 -2.069 RESID 109 (M): H 8.401 8.401 8.003 0.398 RESID 110 (Y): N 121.616 121.616 120.502 1.114 RESID 110 (Y): HA 3.663 3.663 4.090 -0.427 RESID 110 (Y): CA 58.925 58.925 61.533 -2.608 RESID 110 (Y): CB 35.926 35.926 38.345 -2.419 RESID 110 (Y): H 8.651 8.651 8.827 -0.176 RESID 111 (S): N 110.621 110.621 114.399 -3.778 RESID 111 (S): HA 4.540 4.540 4.169 0.371 RESID 111 (S): CA 58.395 58.395 61.706 -3.311 RESID 111 (S): CB 60.600 60.600 62.784 -2.184 RESID 111 (S): H 7.394 7.394 8.018 -0.624 RESID 112 (Q): N 125.643 125.643 121.186 4.457 RESID 112 (Q): HA 4.059 4.059 4.073 -0.014 RESID 112 (Q): CA 56.083 56.083 58.391 -2.308 RESID 112 (Q): CB 25.645 25.645 28.640 -2.995 RESID 112 (Q): H 8.774 8.774 8.083 0.691 RESID 113 (M): N 114.866 114.866 114.745 0.121 RESID 113 (M): HA 4.275 4.275 4.388 -0.113 RESID 113 (M): CA 53.246 53.246 55.725 -2.479 RESID 113 (M): CB 31.365 31.365 33.257 -1.892 RESID 113 (M): H 8.070 8.070 7.855 0.215 RESID 114 (G): N 107.252 107.252 105.578 1.674 RESID 114 (G): CA 42.960 42.960 45.139 -2.179 RESID 114 (G): H 8.012 8.012 7.708 0.304 RESID 115 (L): N 114.939 114.939 116.943 -2.004 RESID 115 (L): HA 3.875 3.875 4.346 -0.471 RESID 115 (L): CA 53.209 53.209 54.710 -1.501 RESID 115 (L): CB 35.458 35.458 41.937 -6.479 RESID 115 (L): H 7.447 7.447 8.079 -0.632 RESID 116 (D): N 116.423 116.423 118.980 -2.557 RESID 116 (D): HA 4.670 4.670 4.723 -0.053 RESID 116 (D): CA 52.303 52.303 54.514 -2.211 RESID 116 (D): CB 37.319 37.319 42.836 -5.517 RESID 116 (D): H 8.518 8.518 7.477 1.041 RESID 117 (T): N 113.582 113.582 114.853 -1.271 RESID 117 (T): HA 4.194 4.194 4.543 -0.349 RESID 117 (T): CA 58.925 58.925 61.906 -2.981 RESID 117 (T): CB 67.320 67.320 69.142 -1.822 RESID 117 (T): H 7.240 7.240 8.363 -1.123 RESID 118 (R): N 126.068 126.068 122.082 3.986 RESID 118 (R): HA 4.566 4.566 4.730 -0.164 RESID 118 (R): CA 52.343 52.343 54.383 -2.040 RESID 118 (R): CB 33.708 33.708 30.892 2.816 RESID 118 (R): H 8.711 8.711 8.025 0.686 RESID 119 (P): HA 2.078 2.078 4.535 -2.457 RESID 119 (P): CA 60.043 60.043 63.319 -3.276 RESID 120 (S): N 116.251 116.251 118.323 -2.072 RESID 120 (S): HA 4.385 4.385 4.615 -0.230 RESID 120 (S): CA 55.352 55.352 58.025 -2.673 RESID 120 (S): CB 61.037 61.037 64.373 -3.336 RESID 120 (S): H 8.385 8.385 8.046 0.339 RESID 121 (M): N 123.171 123.171 122.147 1.024 RESID 121 (M): HA 4.289 4.289 4.780 -0.491 RESID 121 (M): CA 53.282 53.282 55.099 -1.817 RESID 121 (M): CB 30.755 30.755 34.752 -3.997 RESID 121 (M): H 8.297 8.297 8.402 -0.105 RESID 122 (K): HA 4.258 4.258 4.329 -0.071 RESID 122 (K): CA 53.669 53.669 56.240 -2.571 RESID 123 (E): N 122.135 122.135 119.392 2.743 RESID 123 (E): CA 47.903 47.903 55.453 -7.550 RESID 123 (E): CB 30.404 30.404 31.523 -1.119 RESID 123 (E): H 8.505 8.505 8.498 0.007 RESID 124 (A): N 125.340 125.340 122.754 2.586 RESID 124 (A): HA 4.331 4.331 4.725 -0.394 RESID 124 (A): CA 49.833 49.833 51.937 -2.104 RESID 124 (A): CB 16.665 16.665 19.598 -2.933 RESID 124 (A): H 8.422 8.422 8.504 -0.082 RESID 125 (G): N 108.426 108.426 110.093 -1.667 RESID 125 (G): CA 42.741 42.741 44.002 -1.262 RESID 125 (G): H 8.401 8.401 8.354 0.047 RESID 126 (G): N 109.792 109.792 108.256 1.536 RESID 126 (G): CA 42.247 42.247 44.717 -2.470 RESID 126 (G): H 8.515 8.515 8.180 0.335 RESID 127 (K): N 120.366 120.366 121.958 -1.592 RESID 127 (K): HA 4.321 4.321 4.531 -0.210 RESID 127 (K): CA 53.544 53.544 55.466 -1.922 RESID 127 (K): CB 30.352 30.352 33.475 -3.123 RESID 127 (K): H 8.244 8.244 8.027 0.217 RESID 128 (E): N 122.270 122.270 124.536 -2.266 RESID 128 (E): CA 56.044 56.044 56.542 -0.498 RESID 128 (E): H 8.559 8.559 8.550 0.009 RESID 129 (E): N 122.282 122.282 123.413 -1.131 RESID 129 (E): CA 56.536 56.536 56.345 0.191 RESID 129 (E): CB 30.189 30.189 30.444 -0.255 RESID 129 (E): H 8.027 8.027 8.416 -0.389 RESID 130 (G): N 110.258 110.258 110.085 0.173 RESID 130 (G): CA 41.661 41.661 44.600 -2.939 RESID 130 (G): H 10.190 10.190 8.434 1.756 RESID 132 (P): HA 4.379 4.379 4.494 -0.115 RESID 132 (P): CA 60.469 60.469 62.685 -2.216 RESID 132 (P): CB 29.231 29.231 32.452 -3.221 RESID 133 (Q): N 119.932 119.932 118.082 1.850 RESID 133 (Q): HA 4.319 4.319 4.388 -0.069 RESID 133 (Q): CA 53.249 53.249 55.414 -2.166 RESID 133 (Q): CB 29.655 29.655 29.209 0.446 RESID 133 (Q): H 8.478 8.478 8.316 0.162 RESID 134 (A): N 124.828 124.828 125.897 -1.069 RESID 134 (A): HA 4.249 4.249 4.448 -0.199 RESID 134 (A): CA 49.692 49.692 51.879 -2.187 RESID 134 (A): CB 16.024 16.024 19.199 -3.175 RESID 134 (A): H 8.263 8.263 8.669 -0.406 N HA C CA CB H RESID 4 (G): 6.713 ----- ----- -2.562 ----- -0.127 RESID 5 (A): 1.419 -0.215 ----- -2.955 -3.096 -0.401 RESID 6 (S): -1.300 -0.082 ----- -4.812 -1.861 -0.115 RESID 7 (R): -2.292 ----- ----- 0.169 0.393 -0.268 RESID 8 (D): 1.091 -0.286 ----- -1.478 -13.917 -0.664 RESID 9 (W): 0.524 -0.316 ----- -4.438 -2.024 0.689 RESID 10 (K): -0.974 0.393 ----- -0.812 -4.391 -0.464 RESID 11 (M): 0.622 0.390 ----- -4.546 ----- -0.092 RESID 12 (A): 0.385 0.214 ----- 4.972 -0.337 0.117 RESID 13 (I): -0.950 ----- ----- 1.464 -7.784 0.607 RESID 15 (R): ----- ----- ----- 1.539 ----- ----- RESID 16 (C): -4.066 -0.113 ----- -2.203 1.978 -0.233 RESID 17 (S): -2.299 0.432 ----- -3.092 -2.390 -0.745 RESID 18 (N): -1.330 0.300 ----- -3.396 -1.912 -0.131 RESID 19 (V): 1.087 -0.403 ----- -4.503 -3.208 0.189 RESID 20 (A): 0.442 0.142 -8.044 -0.772 -4.302 0.062 RESID 21 (V): -0.196 0.016 ----- -0.820 -1.861 0.392 RESID 22 (G): 4.651 ----- ----- -1.696 ----- 0.617 RESID 23 (V): 1.065 0.163 ----- -4.862 -1.783 -0.424 RESID 24 (G): 7.330 ----- ----- -1.681 ----- 1.238 RESID 25 (G): -0.289 ----- ----- -3.409 ----- -0.039 RESID 26 (K): ----- -0.042 ----- -2.307 ----- ----- RESID 27 (S): ----- 0.420 ----- -1.497 1.376 -0.706 RESID 28 (K): -3.795 -0.222 ----- -0.023 -1.617 0.124 RESID 29 (K): -0.227 -0.404 ----- -1.597 -1.877 0.524 RESID 30 (F): 0.116 -0.620 ----- 0.558 -1.996 -0.132 RESID 31 (G): 3.382 ----- ----- -2.923 ----- 1.191 RESID 32 (E): -0.342 0.031 ----- -1.206 -1.863 0.429 RESID 33 (G): 1.717 ----- ----- -3.264 ----- 0.027 RESID 34 (N): -3.122 -0.362 ----- -1.591 -1.820 0.642 RESID 35 (F): -2.085 -0.018 ----- -1.141 -1.841 -0.395 RESID 36 (R): -1.059 -0.482 ----- -1.167 4.502 -0.216 RESID 37 (W): -3.690 -0.137 ----- -2.186 -2.037 0.222 RESID 38 (A): -3.216 0.758 ----- -2.073 -2.252 0.325 RESID 39 (I): -4.988 0.788 ----- -10.665 -6.220 -0.428 RESID 40 (R): 1.241 0.283 ----- -3.190 -0.245 0.423 RESID 41 (M): ----- 0.462 ----- -5.029 -2.182 ----- RESID 42 (A): 2.085 0.684 ----- -2.846 -1.362 0.248 RESID 43 (N): 2.222 0.262 ----- -5.752 -2.588 0.363 RESID 44 (V): -1.750 0.166 ----- -2.710 -2.600 0.735 RESID 45 (S): -0.771 0.267 ----- -2.866 -1.952 0.059 RESID 46 (T): -2.127 0.049 ----- -2.532 -2.160 -0.314 RESID 47 (G): -1.352 ----- ----- -2.093 ----- -0.539 RESID 48 (R): 0.199 0.461 ----- -4.863 0.426 0.451 RESID 49 (E): 6.648 -0.197 ----- -0.160 -3.222 0.789 RESID 50 (P): ----- ----- ----- 2.221 ----- ----- RESID 51 (G): -5.834 ----- ----- -3.096 ----- 0.019 RESID 52 (D): -2.723 -0.361 ----- -2.481 -4.891 -0.771 RESID 53 (I): 6.182 0.044 ----- -4.678 -2.688 0.446 RESID 54 (P): ----- -0.030 ----- -2.563 -3.264 ----- RESID 55 (E): -6.164 0.185 ----- -1.603 1.922 -0.153 RESID 56 (T): -5.764 0.187 ----- -4.876 -1.168 -0.244 RESID 57 (L): -3.682 0.475 ----- -2.246 -4.062 0.281 RESID 58 (D): 0.349 ----- ----- 0.878 -3.164 0.091 RESID 59 (Q): -0.974 -0.031 ----- -2.859 -2.814 0.118 RESID 60 (L): -0.149 0.057 ----- -3.118 5.664 -0.057 RESID 61 (R): -1.039 -0.062 ----- -3.156 -1.201 0.879 RESID 62 (L): -2.101 -0.243 ----- -1.533 -3.406 0.019 RESID 63 (V): 0.102 -0.138 ----- -1.927 -2.039 -0.337 RESID 64 (I): -1.760 -0.159 ----- -1.439 -3.103 0.398 RESID 65 (C): 2.056 0.285 ----- -1.417 -3.691 1.142 RESID 66 (D): -1.979 -0.171 ----- 0.852 -2.673 0.144 RESID 67 (L): -1.312 -0.089 ----- -0.604 -9.266 0.984 RESID 69 (E): ----- 0.424 ----- -3.858 0.297 ----- RESID 70 (R): 3.035 0.368 ----- -7.088 0.127 0.451 RESID 71 (R): 2.878 -1.417 ----- -4.632 0.446 0.521 RESID 73 (K): ----- 0.005 ----- -2.865 -1.637 ----- RESID 74 (F): -2.533 0.509 ----- -4.334 -2.965 0.741 RESID 75 (G): 5.353 ----- ----- -2.834 ----- 0.113 RESID 76 (S): -1.316 -0.301 ----- -3.074 -3.491 -0.050 RESID 77 (S): -4.339 -0.466 ----- -3.066 -2.052 -0.039 RESID 78 (K): -1.800 0.675 ----- -5.336 -2.986 0.144 RESID 79 (E): -1.482 0.098 ----- -2.001 -2.623 0.841 RESID 80 (I): -0.238 0.029 ----- -3.076 -1.857 0.179 RESID 81 (D): 0.233 -0.043 ----- -2.497 -3.158 -0.013 RESID 82 (M): 0.069 0.470 ----- -4.862 -3.102 0.030 RESID 83 (A): 4.147 -0.110 ----- -1.203 -3.495 2.354 RESID 84 (I): -2.524 -0.104 ----- -1.240 -2.642 0.665 RESID 85 (V): -2.791 0.571 ----- -11.614 -2.306 0.018 RESID 86 (T): 1.892 0.270 ----- -6.854 -2.870 -0.052 RESID 87 (L): -0.502 0.551 ----- -0.788 -9.889 0.013 RESID 88 (K): -0.431 0.515 ----- -3.454 -2.362 0.389 RESID 89 (V): 1.779 0.278 ----- -9.401 ----- 0.071 RESID 90 (F): -1.283 0.405 ----- -4.273 -3.127 -0.355 RESID 91 (A): -3.112 0.861 ----- -0.474 -2.139 1.186 RESID 92 (V): -5.066 0.028 ----- -3.548 -0.962 0.172 RESID 93 (A): -1.030 0.496 ----- -4.349 -1.299 0.646 RESID 94 (G): -2.545 ----- ----- -1.934 ----- -0.335 RESID 95 (L): -0.768 -0.065 ----- -2.659 -3.120 -0.111 RESID 96 (L): -1.832 0.018 ----- -2.470 -3.698 0.077 RESID 97 (N): -0.828 -0.160 ----- -2.964 -2.102 -0.671 RESID 98 (M): -0.983 0.323 ----- -5.572 -3.358 0.570 RESID 99 (T): 3.673 -0.270 ----- -1.468 -3.452 0.296 RESID 100 (V): ----- -0.062 ----- -5.470 ----- 0.541 RESID 101 (S): 1.508 -0.000 ----- -1.107 -1.715 -0.764 RESID 102 (T): -0.200 0.584 ----- -4.239 -0.200 0.021 RESID 103 (A): -4.931 -0.065 ----- -3.167 -3.010 -0.043 RESID 104 (A): -0.486 0.269 ----- -2.094 -1.704 0.180 RESID 105 (A): -0.509 0.206 ----- -2.599 -2.571 0.353 RESID 106 (A): 0.343 -0.651 ----- -3.807 -2.070 0.227 RESID 107 (E): 0.447 -0.171 ----- -2.233 -2.548 0.749 RESID 108 (N): -0.570 0.107 ----- -2.132 -3.035 0.102 RESID 109 (M): -0.460 0.021 ----- -1.724 -2.069 0.398 RESID 110 (Y): 1.114 -0.427 ----- -2.608 -2.419 -0.176 RESID 111 (S): -3.778 0.371 ----- -3.311 -2.184 -0.624 RESID 112 (Q): 4.457 -0.014 ----- -2.308 -2.995 0.691 RESID 113 (M): 0.121 -0.113 ----- -2.479 -1.892 0.215 RESID 114 (G): 1.674 ----- ----- -2.179 ----- 0.304 RESID 115 (L): -2.004 -0.471 ----- -1.501 -6.479 -0.632 RESID 116 (D): -2.557 -0.053 ----- -2.211 -5.517 1.041 RESID 117 (T): -1.271 -0.349 ----- -2.981 -1.822 -1.123 RESID 118 (R): 3.986 -0.164 ----- -2.040 2.816 0.686 RESID 119 (P): ----- -2.457 ----- -3.276 ----- ----- RESID 120 (S): -2.072 -0.230 ----- -2.673 -3.336 0.339 RESID 121 (M): 1.024 -0.491 ----- -1.817 -3.997 -0.105 RESID 122 (K): ----- -0.071 ----- -2.571 ----- ----- RESID 123 (E): 2.743 ----- ----- -7.550 -1.119 0.007 RESID 124 (A): 2.586 -0.394 ----- -2.104 -2.933 -0.082 RESID 125 (G): -1.667 ----- ----- -1.262 ----- 0.047 RESID 126 (G): 1.536 ----- ----- -2.470 ----- 0.335 RESID 127 (K): -1.592 -0.210 ----- -1.922 -3.123 0.217 RESID 128 (E): -2.266 ----- ----- -0.498 ----- 0.009 RESID 129 (E): -1.131 ----- ----- 0.191 -0.255 -0.389 RESID 130 (G): 0.173 ----- ----- -2.939 ----- 1.756 RESID 132 (P): ----- -0.115 ----- -2.216 -3.221 ----- RESID 133 (Q): 1.850 -0.069 ----- -2.166 0.446 0.162 RESID 134 (A): -1.069 -0.199 ----- -2.187 -3.175 -0.406 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 116 Average Difference: 0.353 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 106 Average Difference: -0.012 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 8.044 ppm Count: 1 Average Difference: 8.044 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.415 ppm Count: 128 Average Difference: 2.643 +/- 2.171 ppm DATA CS_STAT_INFO CB RMS: 3.405 ppm Count: 105 Average Difference: 2.391 +/- 2.436 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 118 Average Difference: -0.160 +/- 0.525 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 117.588 1.778 RESID 3 (N): HA 4.583 4.583 4.540 0.043 RESID 3 (N): CA 51.391 51.391 53.327 -1.936 RESID 3 (N): CB 35.712 35.712 37.672 -1.960 RESID 3 (N): H 8.596 8.596 8.718 -0.122 RESID 4 (G): N 112.829 112.829 103.883 8.946 RESID 4 (G): CA 42.702 42.702 45.096 -2.394 RESID 4 (G): H 8.073 8.073 8.307 -0.234 RESID 5 (A): N 123.630 123.630 121.845 1.785 RESID 5 (A): HA 4.403 4.403 4.596 -0.193 RESID 5 (A): CA 49.640 49.640 52.113 -2.473 RESID 5 (A): CB 16.414 16.414 20.936 -4.522 RESID 5 (A): H 8.008 8.008 7.481 0.527 RESID 6 (S): N 114.866 114.866 120.770 -5.904 RESID 6 (S): HA 4.270 4.270 4.742 -0.472 RESID 6 (S): CA 56.023 56.023 57.880 -1.857 RESID 6 (S): CB 60.936 60.936 63.208 -2.272 RESID 6 (S): H 8.293 8.293 8.885 -0.592 RESID 7 (R): N 119.250 119.250 122.319 -3.069 RESID 7 (R): CA 59.506 59.506 59.198 0.308 RESID 7 (R): CB 30.422 30.422 29.841 0.581 RESID 7 (R): H 8.305 8.305 8.384 -0.079 RESID 8 (D): N 119.662 119.662 119.170 0.492 RESID 8 (D): HA 4.153 4.153 4.412 -0.259 RESID 8 (D): CA 56.554 56.554 58.870 -2.316 RESID 8 (D): CB 26.501 26.501 40.465 -13.964 RESID 8 (D): H 7.915 7.915 8.740 -0.825 RESID 9 (W): N 121.861 121.861 121.229 0.632 RESID 9 (W): HA 4.116 4.116 4.442 -0.326 RESID 9 (W): CA 55.962 55.962 59.687 -3.725 RESID 9 (W): CB 28.022 28.022 29.820 -1.798 RESID 9 (W): H 8.222 8.222 7.627 0.595 RESID 10 (K): N 118.681 118.681 119.747 -1.066 RESID 10 (K): HA 4.282 4.282 3.778 0.504 RESID 10 (K): CA 58.899 58.899 59.609 -0.710 RESID 10 (K): CB 28.039 28.039 32.389 -4.350 RESID 10 (K): H 8.003 8.003 8.130 -0.127 RESID 11 (M): N 119.366 119.366 118.490 0.876 RESID 11 (M): HA 4.559 4.559 4.157 0.402 RESID 11 (M): CA 53.485 53.485 58.439 -4.954 RESID 11 (M): H 8.041 8.041 8.164 -0.123 RESID 12 (A): N 122.650 122.650 122.808 -0.158 RESID 12 (A): HA 4.209 4.209 4.044 0.165 RESID 12 (A): CA 59.799 59.799 54.988 4.811 RESID 12 (A): CB 17.772 17.772 18.381 -0.609 RESID 12 (A): H 7.904 7.904 8.053 -0.149 RESID 13 (I): N 117.322 117.322 117.094 0.228 RESID 13 (I): CA 64.578 64.578 62.499 2.079 RESID 13 (I): CB 28.903 28.903 36.481 -7.578 RESID 13 (I): H 8.380 8.380 8.248 0.132 RESID 15 (R): CA 59.916 59.916 58.211 1.705 RESID 16 (C): N 116.263 116.263 120.115 -3.852 RESID 16 (C): HA 4.045 4.045 4.300 -0.255 RESID 16 (C): CA 59.784 59.784 60.668 -0.884 RESID 16 (C): CB 28.810 28.810 26.580 2.230 RESID 16 (C): H 7.799 7.799 8.086 -0.287 RESID 17 (S): N 114.606 114.606 117.110 -2.504 RESID 17 (S): HA 4.952 4.952 4.346 0.606 RESID 17 (S): CA 58.171 58.171 61.701 -3.530 RESID 17 (S): CB 60.740 60.740 62.854 -2.114 RESID 17 (S): H 7.830 7.830 8.197 -0.367 RESID 18 (N): N 116.143 116.143 119.836 -3.693 RESID 18 (N): HA 5.008 5.008 4.868 0.140 RESID 18 (N): CA 50.475 50.475 52.411 -1.936 RESID 18 (N): CB 37.289 37.289 38.842 -1.553 RESID 18 (N): H 7.557 7.557 7.755 -0.198 RESID 19 (V): N 121.616 121.616 118.945 2.671 RESID 19 (V): HA 3.499 3.499 4.296 -0.797 RESID 19 (V): CA 59.730 59.730 60.451 -0.721 RESID 19 (V): CB 29.042 29.042 34.056 -5.014 RESID 19 (V): H 7.919 7.919 7.755 0.164 RESID 20 (A): N 129.139 129.139 129.684 -0.545 RESID 20 (A): HA 4.795 4.795 4.883 -0.088 RESID 20 (A): C 169.500 169.500 177.927 -8.427 RESID 20 (A): CA 49.415 49.415 49.780 -0.365 RESID 20 (A): CB 17.716 17.716 21.059 -3.344 RESID 20 (A): H 8.150 8.150 7.661 0.489 RESID 21 (V): N 120.390 120.390 118.245 2.145 RESID 21 (V): HA 3.767 3.767 3.767 -0.000 RESID 21 (V): CA 63.578 63.578 64.515 -0.937 RESID 21 (V): CB 29.746 29.746 31.679 -1.933 RESID 21 (V): H 8.319 8.319 8.159 0.160 RESID 22 (G): N 108.884 108.884 106.417 2.467 RESID 22 (G): CA 41.968 41.968 43.683 -1.715 RESID 22 (G): H 8.221 8.221 7.316 0.905 RESID 23 (V): N 117.439 117.439 116.119 1.320 RESID 23 (V): HA 4.238 4.238 3.984 0.254 RESID 23 (V): CA 59.088 59.088 63.520 -4.432 RESID 23 (V): CB 30.434 30.434 31.451 -1.017 RESID 23 (V): H 8.003 8.003 8.532 -0.529 RESID 24 (G): N 112.616 112.616 106.998 5.618 RESID 24 (G): CA 42.779 42.779 44.656 -1.877 RESID 24 (G): H 8.716 8.716 7.612 1.104 RESID 25 (G): N 108.753 108.753 107.423 1.330 RESID 25 (G): CA 42.000 42.000 44.747 -2.747 RESID 25 (G): H 8.286 8.286 8.295 -0.009 RESID 26 (K): HA 4.376 4.376 3.972 0.404 RESID 26 (K): CA 53.512 53.512 56.636 -3.124 RESID 27 (S): HA 4.922 4.922 4.414 0.508 RESID 27 (S): CA 56.876 56.876 58.299 -1.423 RESID 27 (S): CB 64.578 64.578 64.212 0.366 RESID 27 (S): H 7.831 7.831 7.914 -0.083 RESID 28 (K): N 122.919 122.919 121.658 1.261 RESID 28 (K): HA 4.184 4.184 4.543 -0.359 RESID 28 (K): CA 56.539 56.539 55.409 1.130 RESID 28 (K): CB 33.366 33.366 34.385 -1.019 RESID 28 (K): H 8.589 8.589 8.237 0.352 RESID 29 (K): N 120.917 120.917 118.029 2.888 RESID 29 (K): HA 4.383 4.383 4.619 -0.236 RESID 29 (K): CA 53.535 53.535 55.283 -1.748 RESID 29 (K): CB 32.076 32.076 34.931 -2.855 RESID 29 (K): H 8.471 8.471 8.106 0.365 RESID 30 (F): N 119.366 119.366 120.199 -0.833 RESID 30 (F): HA 3.858 3.858 4.493 -0.635 RESID 30 (F): CA 58.172 58.172 56.660 1.512 RESID 30 (F): CB 38.242 38.242 40.780 -2.538 RESID 30 (F): H 8.000 8.000 8.153 -0.153 RESID 31 (G): N 106.991 106.991 105.416 1.575 RESID 31 (G): CA 40.936 40.936 44.377 -3.442 RESID 31 (G): H 8.404 8.404 7.728 0.676 RESID 32 (E): N 120.491 120.491 119.066 1.425 RESID 32 (E): HA 4.112 4.112 4.025 0.087 RESID 32 (E): CA 58.171 58.171 59.418 -1.247 RESID 32 (E): CB 27.306 27.306 29.522 -2.216 RESID 32 (E): H 9.168 9.168 8.809 0.359 RESID 33 (G): N 109.241 109.241 108.141 1.100 RESID 33 (G): CA 43.591 43.591 46.627 -3.036 RESID 33 (G): H 8.613 8.613 8.423 0.190 RESID 34 (N): N 118.241 118.241 120.420 -2.179 RESID 34 (N): HA 4.038 4.038 4.443 -0.405 RESID 34 (N): CA 54.463 54.463 56.147 -1.684 RESID 34 (N): CB 36.394 36.394 38.197 -1.802 RESID 34 (N): H 7.897 7.897 7.854 0.043 RESID 35 (F): N 117.116 117.116 118.726 -1.610 RESID 35 (F): HA 4.088 4.088 4.131 -0.043 RESID 35 (F): CA 59.312 59.312 60.268 -0.956 RESID 35 (F): CB 35.828 35.828 37.692 -1.864 RESID 35 (F): H 7.180 7.180 7.466 -0.286 RESID 36 (R): N 117.825 117.825 118.987 -1.162 RESID 36 (R): HA 3.572 3.572 4.003 -0.431 RESID 36 (R): CA 58.242 58.242 59.824 -1.582 RESID 36 (R): CB 33.997 33.997 29.724 4.273 RESID 36 (R): H 8.278 8.278 8.002 0.276 RESID 37 (W): N 118.845 118.845 121.566 -2.721 RESID 37 (W): HA 4.134 4.134 4.216 -0.082 RESID 37 (W): CA 58.900 58.900 62.001 -3.101 RESID 37 (W): CB 27.449 27.449 29.146 -1.697 RESID 37 (W): H 8.106 8.106 8.072 0.034 RESID 38 (A): N 119.609 119.609 122.471 -2.862 RESID 38 (A): HA 4.429 4.429 3.609 0.820 RESID 38 (A): CA 52.894 52.894 55.033 -2.139 RESID 38 (A): CB 16.399 16.399 18.562 -2.163 RESID 38 (A): H 8.332 8.332 8.020 0.312 RESID 39 (I): N 114.866 114.866 119.750 -4.884 RESID 39 (I): HA 4.364 4.364 3.577 0.787 RESID 39 (I): CA 55.584 55.584 65.907 -10.323 RESID 39 (I): CB 31.492 31.492 37.695 -6.203 RESID 39 (I): H 8.161 8.161 8.484 -0.323 RESID 40 (R): N 120.240 120.240 119.842 0.398 RESID 40 (R): HA 4.066 4.066 3.881 0.185 RESID 40 (R): CA 56.639 56.639 59.234 -2.595 RESID 40 (R): CB 29.809 29.809 29.869 -0.060 RESID 40 (R): H 8.446 8.446 8.309 0.137 RESID 41 (M): HA 4.305 4.305 3.882 0.423 RESID 41 (M): CA 53.585 53.585 58.212 -4.627 RESID 41 (M): CB 29.902 29.902 31.918 -2.015 RESID 42 (A): N 122.782 122.782 119.848 2.934 RESID 42 (A): HA 4.548 4.548 3.933 0.615 RESID 42 (A): CA 52.276 52.276 54.892 -2.616 RESID 42 (A): CB 16.860 16.860 18.110 -1.250 RESID 42 (A): H 8.556 8.556 7.820 0.736 RESID 43 (N): N 119.366 119.366 117.248 2.118 RESID 43 (N): HA 4.694 4.694 4.466 0.228 RESID 43 (N): CA 50.337 50.337 56.242 -5.905 RESID 43 (N): CB 35.691 35.691 38.465 -2.774 RESID 43 (N): H 8.613 8.613 8.266 0.347 RESID 44 (V): N 118.466 118.466 118.857 -0.391 RESID 44 (V): HA 3.899 3.899 4.154 -0.255 RESID 44 (V): CA 63.094 63.094 63.907 -0.813 RESID 44 (V): CB 28.921 28.921 32.259 -3.338 RESID 44 (V): H 8.464 8.464 7.733 0.731 RESID 45 (S): N 113.763 113.763 116.583 -2.820 RESID 45 (S): HA 4.328 4.328 4.186 0.142 RESID 45 (S): CA 58.553 58.553 61.191 -2.638 RESID 45 (S): CB 61.343 61.343 63.439 -2.096 RESID 45 (S): H 7.963 7.963 8.485 -0.522 RESID 46 (T): N 106.729 106.729 109.554 -2.825 RESID 46 (T): HA 4.602 4.602 4.492 0.110 RESID 46 (T): CA 58.026 58.026 61.635 -3.608 RESID 46 (T): CB 67.285 67.285 69.578 -2.293 RESID 46 (T): H 7.560 7.560 7.736 -0.176 RESID 47 (G): N 109.384 109.384 110.544 -1.160 RESID 47 (G): CA 43.809 43.809 45.365 -1.556 RESID 47 (G): H 7.539 7.539 7.565 -0.026 RESID 48 (R): N 120.563 120.563 120.816 -0.253 RESID 48 (R): HA 4.353 4.353 4.459 -0.106 RESID 48 (R): CA 52.339 52.339 56.340 -4.001 RESID 48 (R): CB 29.760 29.760 31.629 -1.869 RESID 48 (R): H 8.220 8.220 8.239 -0.019 RESID 49 (E): N 122.874 122.874 122.293 0.581 RESID 49 (E): HA 4.322 4.322 4.099 0.223 RESID 49 (E): CA 54.134 54.134 56.895 -2.761 RESID 49 (E): CB 29.104 29.104 29.933 -0.829 RESID 49 (E): H 8.661 8.661 8.478 0.183 RESID 50 (P): CA 65.894 65.894 64.400 1.494 RESID 51 (G): N 102.859 102.859 108.260 -5.401 RESID 51 (G): CA 42.077 42.077 45.728 -3.651 RESID 51 (G): H 8.368 8.368 8.317 0.051 RESID 52 (D): N 120.491 120.491 119.687 0.804 RESID 52 (D): HA 4.380 4.380 4.642 -0.262 RESID 52 (D): CA 51.681 51.681 53.253 -1.572 RESID 52 (D): CB 37.801 37.801 43.074 -5.273 RESID 52 (D): H 7.204 7.204 7.941 -0.737 RESID 53 (I): N 127.662 127.662 117.804 9.858 RESID 53 (I): HA 4.530 4.530 4.146 0.384 RESID 53 (I): CA 54.127 54.127 60.592 -6.465 RESID 53 (I): CB 35.495 35.495 37.095 -1.600 RESID 53 (I): H 8.255 8.255 7.798 0.457 RESID 54 (P): HA 4.486 4.486 4.448 0.038 RESID 54 (P): CA 60.119 60.119 63.222 -3.103 RESID 54 (P): CB 28.795 28.795 32.501 -3.706 RESID 55 (E): N 117.116 117.116 115.218 1.898 RESID 55 (E): HA 4.506 4.506 4.477 0.029 RESID 55 (E): CA 54.283 54.283 56.258 -1.976 RESID 55 (E): CB 29.682 29.682 29.995 -0.313 RESID 55 (E): H 8.580 8.580 8.316 0.264 RESID 56 (T): N 105.122 105.122 115.956 -10.834 RESID 56 (T): HA 4.832 4.832 4.457 0.375 RESID 56 (T): CA 55.381 55.381 61.234 -5.853 RESID 56 (T): CB 70.771 70.771 70.007 0.765 RESID 56 (T): H 7.367 7.367 7.817 -0.450 RESID 57 (L): N 122.564 122.564 129.018 -6.454 RESID 57 (L): HA 4.432 4.432 4.261 0.171 RESID 57 (L): CA 55.409 55.409 57.211 -1.802 RESID 57 (L): CB 37.861 37.861 42.460 -4.599 RESID 57 (L): H 9.222 9.222 8.743 0.479 RESID 58 (D): N 119.366 119.366 119.809 -0.443 RESID 58 (D): CA 58.280 58.280 57.788 0.492 RESID 58 (D): CB 37.357 37.357 40.866 -3.509 RESID 58 (D): H 8.570 8.570 8.201 0.369 RESID 59 (Q): N 118.241 118.241 119.707 -1.466 RESID 59 (Q): HA 4.032 4.032 4.065 -0.033 RESID 59 (Q): CA 55.917 55.917 58.929 -3.013 RESID 59 (Q): CB 26.074 26.074 28.762 -2.688 RESID 59 (Q): H 7.823 7.823 7.641 0.182 RESID 60 (L): N 121.691 121.691 121.067 0.624 RESID 60 (L): HA 4.079 4.079 3.914 0.165 RESID 60 (L): CA 55.271 55.271 58.636 -3.365 RESID 60 (L): CB 47.637 47.637 41.821 5.816 RESID 60 (L): H 8.187 8.187 7.930 0.257 RESID 61 (R): N 117.960 117.960 119.235 -1.275 RESID 61 (R): HA 4.066 4.066 4.040 0.026 RESID 61 (R): CA 56.182 56.182 59.693 -3.511 RESID 61 (R): CB 28.916 28.916 30.159 -1.243 RESID 61 (R): H 9.133 9.133 7.984 1.149 RESID 62 (L): N 118.408 118.408 120.800 -2.392 RESID 62 (L): HA 4.026 4.026 4.200 -0.174 RESID 62 (L): CA 56.080 56.080 57.608 -1.528 RESID 62 (L): CB 38.364 38.364 41.343 -2.979 RESID 62 (L): H 7.817 7.817 7.817 -0.000 RESID 63 (V): N 119.177 119.177 119.823 -0.646 RESID 63 (V): HA 3.537 3.537 3.610 -0.073 RESID 63 (V): CA 64.501 64.501 67.197 -2.696 RESID 63 (V): CB 28.884 28.884 31.132 -2.248 RESID 63 (V): H 7.368 7.368 8.480 -1.112 RESID 64 (I): N 119.068 119.068 120.953 -1.885 RESID 64 (I): HA 3.540 3.540 3.700 -0.160 RESID 64 (I): CA 64.481 64.481 65.806 -1.325 RESID 64 (I): CB 34.712 34.712 37.733 -3.021 RESID 64 (I): H 8.320 8.320 8.173 0.147 RESID 65 (C): N 119.131 119.131 118.823 0.308 RESID 65 (C): HA 4.330 4.330 4.157 0.173 RESID 65 (C): CA 60.908 60.908 63.062 -2.154 RESID 65 (C): CB 23.892 23.892 26.661 -2.769 RESID 65 (C): H 9.076 9.076 7.945 1.131 RESID 66 (D): N 120.537 120.537 120.856 -0.319 RESID 66 (D): HA 4.312 4.312 4.416 -0.104 RESID 66 (D): CA 57.764 57.764 57.570 0.194 RESID 66 (D): CB 38.185 38.185 41.010 -2.825 RESID 66 (D): H 8.512 8.512 8.250 0.262 RESID 67 (L): N 119.364 119.364 120.980 -1.616 RESID 67 (L): HA 3.970 3.970 3.915 0.055 RESID 67 (L): CA 56.986 56.986 58.232 -1.246 RESID 67 (L): CB 32.746 32.746 41.964 -9.218 RESID 67 (L): H 8.971 8.971 8.257 0.714 RESID 69 (E): HA 4.429 4.429 4.008 0.421 RESID 69 (E): CA 55.765 55.765 59.712 -3.947 RESID 69 (E): CB 29.801 29.801 29.495 0.306 RESID 70 (R): N 122.186 122.186 119.213 2.973 RESID 70 (R): HA 4.486 4.486 4.087 0.399 RESID 70 (R): CA 52.533 52.533 59.542 -7.009 RESID 70 (R): CB 30.341 30.341 30.329 0.012 RESID 70 (R): H 8.345 8.345 7.877 0.468 RESID 71 (R): N 121.616 121.616 118.953 2.663 RESID 71 (R): HA 2.624 2.624 4.118 -1.494 RESID 71 (R): CA 54.179 54.179 58.936 -4.757 RESID 71 (R): CB 30.007 30.007 29.630 0.377 RESID 71 (R): H 8.480 8.480 8.718 -0.238 RESID 73 (K): HA 4.072 4.072 4.030 0.042 RESID 73 (K): CA 55.976 55.976 58.950 -2.974 RESID 73 (K): CB 30.752 30.752 32.441 -1.689 RESID 74 (F): N 115.001 115.001 117.181 -2.180 RESID 74 (F): HA 4.822 4.822 4.350 0.472 RESID 74 (F): CA 55.121 55.121 59.173 -4.052 RESID 74 (F): CB 37.587 37.587 40.477 -2.890 RESID 74 (F): H 8.530 8.530 7.748 0.782 RESID 75 (G): N 110.366 110.366 105.516 4.850 RESID 75 (G): CA 42.004 42.004 44.510 -2.506 RESID 75 (G): H 7.799 7.799 7.604 0.195 RESID 76 (S): N 113.283 113.283 115.238 -1.955 RESID 76 (S): HA 4.523 4.523 4.766 -0.243 RESID 76 (S): CA 54.361 54.361 57.983 -3.622 RESID 76 (S): CB 61.887 61.887 63.983 -2.096 RESID 76 (S): H 8.417 8.417 8.456 -0.039 RESID 77 (S): N 114.950 114.950 118.822 -3.872 RESID 77 (S): HA 4.535 4.535 4.778 -0.243 RESID 77 (S): CA 53.833 53.833 56.777 -2.944 RESID 77 (S): CB 63.488 63.488 65.585 -2.097 RESID 77 (S): H 8.428 8.428 8.190 0.238 RESID 78 (K): N 122.032 122.032 125.796 -3.764 RESID 78 (K): HA 4.675 4.675 4.022 0.653 RESID 78 (K): CA 54.127 54.127 59.675 -5.548 RESID 78 (K): CB 29.235 29.235 32.344 -3.109 RESID 78 (K): H 9.044 9.044 8.999 0.045 RESID 79 (E): N 118.232 118.232 119.332 -1.100 RESID 79 (E): HA 4.292 4.292 4.236 0.056 RESID 79 (E): CA 58.104 58.104 59.812 -1.708 RESID 79 (E): CB 26.846 26.846 29.601 -2.755 RESID 79 (E): H 8.795 8.795 7.875 0.920 RESID 80 (I): N 120.491 120.491 120.447 0.044 RESID 80 (I): HA 3.729 3.729 3.846 -0.117 RESID 80 (I): CA 62.466 62.466 63.630 -1.165 RESID 80 (I): CB 36.109 36.109 36.903 -0.793 RESID 80 (I): H 7.892 7.892 7.847 0.045 RESID 81 (D): N 120.491 120.491 120.745 -0.254 RESID 81 (D): HA 4.306 4.306 4.397 -0.091 RESID 81 (D): CA 55.374 55.374 57.492 -2.118 RESID 81 (D): CB 37.376 37.376 40.442 -3.066 RESID 81 (D): H 8.424 8.424 8.606 -0.182 RESID 82 (M): N 118.588 118.588 118.564 0.024 RESID 82 (M): HA 4.610 4.610 4.232 0.378 RESID 82 (M): CA 54.472 54.472 59.394 -4.922 RESID 82 (M): CB 29.557 29.557 32.707 -3.150 RESID 82 (M): H 8.215 8.215 8.191 0.024 RESID 83 (A): N 127.525 127.525 123.064 4.461 RESID 83 (A): HA 4.099 4.099 4.162 -0.063 RESID 83 (A): CA 53.908 53.908 55.094 -1.186 RESID 83 (A): CB 14.810 14.810 18.197 -3.386 RESID 83 (A): H 10.165 10.165 7.901 2.264 RESID 84 (I): N 115.968 115.968 118.312 -2.344 RESID 84 (I): HA 3.534 3.534 3.661 -0.127 RESID 84 (I): CA 64.377 64.377 65.332 -0.955 RESID 84 (I): CB 35.417 35.417 37.917 -2.500 RESID 84 (I): H 8.437 8.437 7.796 0.641 RESID 85 (V): N 117.106 117.106 119.903 -2.797 RESID 85 (V): HA 4.045 4.045 3.682 0.363 RESID 85 (V): CA 55.925 55.925 66.594 -10.669 RESID 85 (V): CB 29.185 29.185 30.768 -1.583 RESID 85 (V): H 7.835 7.835 7.850 -0.015 RESID 86 (T): N 116.673 116.673 114.828 1.845 RESID 86 (T): HA 4.181 4.181 4.062 0.119 RESID 86 (T): CA 59.627 59.627 66.766 -7.139 RESID 86 (T): CB 65.856 65.856 68.856 -3.001 RESID 86 (T): H 8.254 8.254 8.619 -0.365 RESID 87 (L): N 121.447 121.447 121.379 0.068 RESID 87 (L): HA 4.582 4.582 4.129 0.453 RESID 87 (L): CA 56.856 56.856 57.351 -0.495 RESID 87 (L): CB 31.825 31.825 41.560 -9.735 RESID 87 (L): H 7.913 7.913 7.906 0.007 RESID 88 (K): N 119.505 119.505 120.344 -0.839 RESID 88 (K): HA 4.141 4.141 3.772 0.369 RESID 88 (K): CA 56.070 56.070 59.525 -3.455 RESID 88 (K): CB 29.887 29.887 32.550 -2.663 RESID 88 (K): H 7.970 7.970 7.611 0.359 RESID 89 (V): N 119.366 119.366 117.027 2.339 RESID 89 (V): HA 3.820 3.820 3.650 0.170 RESID 89 (V): CA 56.956 56.956 66.411 -9.455 RESID 89 (V): H 8.082 8.082 8.486 -0.404 RESID 90 (F): N 119.366 119.366 120.830 -1.464 RESID 90 (F): HA 4.424 4.424 4.081 0.343 RESID 90 (F): CA 55.151 55.151 58.684 -3.533 RESID 90 (F): CB 35.630 35.630 38.145 -2.515 RESID 90 (F): H 8.104 8.104 8.010 0.094 RESID 91 (A): N 118.916 118.916 122.367 -3.451 RESID 91 (A): HA 4.516 4.516 3.633 0.883 RESID 91 (A): CA 54.412 54.412 54.882 -0.470 RESID 91 (A): CB 15.890 15.890 17.989 -2.099 RESID 91 (A): H 8.187 8.187 7.066 1.121 RESID 92 (V): N 113.741 113.741 118.315 -4.574 RESID 92 (V): HA 3.587 3.587 3.604 -0.017 RESID 92 (V): CA 63.579 63.579 66.716 -3.137 RESID 92 (V): CB 30.792 30.792 31.482 -0.690 RESID 92 (V): H 8.196 8.196 7.911 0.285 RESID 93 (A): N 119.366 119.366 120.359 -0.993 RESID 93 (A): HA 4.694 4.694 4.255 0.439 RESID 93 (A): CA 50.281 50.281 54.467 -4.186 RESID 93 (A): CB 16.715 16.715 18.212 -1.497 RESID 93 (A): H 8.564 8.564 7.873 0.691 RESID 94 (G): N 104.958 104.958 107.538 -2.580 RESID 94 (G): CA 43.924 43.924 45.950 -2.026 RESID 94 (G): H 6.940 6.940 7.329 -0.389 RESID 95 (L): N 120.679 120.679 121.408 -0.729 RESID 95 (L): HA 4.005 4.005 4.080 -0.075 RESID 95 (L): CA 54.404 54.404 57.220 -2.816 RESID 95 (L): CB 38.225 38.225 41.146 -2.921 RESID 95 (L): H 7.724 7.724 7.856 -0.132 RESID 96 (L): N 115.261 115.261 117.274 -2.013 RESID 96 (L): HA 4.275 4.275 4.358 -0.083 RESID 96 (L): CA 52.270 52.270 54.719 -2.449 RESID 96 (L): CB 38.686 38.686 41.432 -2.746 RESID 96 (L): H 7.723 7.723 7.726 -0.003 RESID 97 (N): N 112.672 112.672 113.963 -1.291 RESID 97 (N): HA 4.241 4.241 4.449 -0.208 RESID 97 (N): CA 51.200 51.200 54.355 -3.155 RESID 97 (N): CB 34.445 34.445 36.607 -2.162 RESID 97 (N): H 6.694 6.694 7.380 -0.686 RESID 98 (M): N 115.968 115.968 117.857 -1.889 RESID 98 (M): HA 4.614 4.614 4.396 0.218 RESID 98 (M): CA 51.685 51.685 56.767 -5.082 RESID 98 (M): CB 29.808 29.808 33.074 -3.266 RESID 98 (M): H 8.168 8.168 7.676 0.492 RESID 99 (T): N 118.683 118.683 116.481 2.202 RESID 99 (T): HA 4.184 4.184 4.442 -0.258 RESID 99 (T): CA 59.813 59.813 61.332 -1.519 RESID 99 (T): CB 65.438 65.438 68.341 -2.903 RESID 99 (T): H 8.562 8.562 8.350 0.212 RESID 100 (V): HA 4.119 4.119 4.128 -0.009 RESID 100 (V): CA 56.702 56.702 62.260 -5.558 RESID 100 (V): H 8.392 8.392 7.664 0.728 RESID 101 (S): N 121.736 121.736 120.545 1.191 RESID 101 (S): HA 4.645 4.645 4.896 -0.251 RESID 101 (S): CA 56.852 56.852 58.300 -1.448 RESID 101 (S): CB 61.739 61.739 63.427 -1.688 RESID 101 (S): H 8.079 8.079 8.801 -0.722 RESID 102 (T): N 110.147 110.147 109.851 0.296 RESID 102 (T): HA 5.450 5.450 4.922 0.528 RESID 102 (T): CA 56.522 56.522 59.949 -3.427 RESID 102 (T): CB 71.007 71.007 71.473 -0.466 RESID 102 (T): H 7.276 7.276 7.349 -0.073 RESID 103 (A): N 124.013 124.013 127.805 -3.792 RESID 103 (A): HA 3.954 3.954 4.002 -0.048 RESID 103 (A): CA 52.278 52.278 55.531 -3.253 RESID 103 (A): CB 15.684 15.684 18.652 -2.968 RESID 103 (A): H 8.433 8.433 8.509 -0.076 RESID 104 (A): N 119.649 119.649 120.441 -0.792 RESID 104 (A): HA 4.286 4.286 4.009 0.277 RESID 104 (A): CA 52.302 52.302 54.516 -2.214 RESID 104 (A): CB 16.520 16.520 18.201 -1.681 RESID 104 (A): H 8.474 8.474 8.247 0.227 RESID 105 (A): N 120.587 120.587 120.896 -0.309 RESID 105 (A): HA 4.264 4.264 4.056 0.208 RESID 105 (A): CA 52.198 52.198 54.777 -2.579 RESID 105 (A): CB 15.745 15.745 18.295 -2.550 RESID 105 (A): H 8.050 8.050 7.716 0.334 RESID 106 (A): N 121.752 121.752 121.461 0.291 RESID 106 (A): HA 3.267 3.267 3.931 -0.664 RESID 106 (A): CA 51.511 51.511 55.422 -3.911 RESID 106 (A): CB 16.048 16.048 18.140 -2.092 RESID 106 (A): H 8.071 8.071 7.876 0.195 RESID 107 (E): N 119.133 119.133 119.791 -0.658 RESID 107 (E): HA 3.859 3.859 4.034 -0.175 RESID 107 (E): CA 57.335 57.335 59.568 -2.233 RESID 107 (E): CB 27.109 27.109 29.741 -2.632 RESID 107 (E): H 8.711 8.711 7.980 0.731 RESID 108 (N): N 118.306 118.306 119.001 -0.695 RESID 108 (N): HA 4.601 4.601 4.471 0.130 RESID 108 (N): CA 53.971 53.971 56.449 -2.478 RESID 108 (N): CB 35.452 35.452 38.614 -3.162 RESID 108 (N): H 8.045 8.045 8.257 -0.212 RESID 109 (M): N 120.038 120.038 119.811 0.227 RESID 109 (M): HA 4.305 4.305 4.219 0.086 RESID 109 (M): CA 55.602 55.602 58.579 -2.977 RESID 109 (M): CB 29.771 29.771 32.686 -2.915 RESID 109 (M): H 8.401 8.401 8.060 0.341 RESID 110 (Y): N 121.616 121.616 119.928 1.688 RESID 110 (Y): HA 3.663 3.663 4.090 -0.427 RESID 110 (Y): CA 58.925 58.925 61.738 -2.813 RESID 110 (Y): CB 35.926 35.926 38.310 -2.384 RESID 110 (Y): H 8.651 8.651 8.815 -0.164 RESID 111 (S): N 110.621 110.621 114.763 -4.142 RESID 111 (S): HA 4.540 4.540 4.079 0.461 RESID 111 (S): CA 58.395 58.395 60.572 -2.177 RESID 111 (S): CB 60.600 60.600 63.183 -2.583 RESID 111 (S): H 7.394 7.394 8.349 -0.955 RESID 112 (Q): N 125.643 125.643 121.115 4.528 RESID 112 (Q): HA 4.059 4.059 4.056 0.003 RESID 112 (Q): CA 56.083 56.083 58.246 -2.163 RESID 112 (Q): CB 25.645 25.645 28.512 -2.868 RESID 112 (Q): H 8.774 8.774 7.878 0.896 RESID 113 (M): N 114.866 114.866 115.855 -0.989 RESID 113 (M): HA 4.275 4.275 4.408 -0.133 RESID 113 (M): CA 53.246 53.246 55.751 -2.505 RESID 113 (M): CB 31.365 31.365 33.561 -2.196 RESID 113 (M): H 8.070 8.070 7.995 0.075 RESID 114 (G): N 107.252 107.252 106.268 0.984 RESID 114 (G): CA 42.960 42.960 45.149 -2.189 RESID 114 (G): H 8.012 8.012 7.738 0.274 RESID 115 (L): N 114.939 114.939 118.498 -3.559 RESID 115 (L): HA 3.875 3.875 4.205 -0.330 RESID 115 (L): CA 53.209 53.209 54.908 -1.699 RESID 115 (L): CB 35.458 35.458 41.740 -6.282 RESID 115 (L): H 7.447 7.447 7.965 -0.518 RESID 116 (D): N 116.423 116.423 118.593 -2.170 RESID 116 (D): HA 4.670 4.670 4.557 0.113 RESID 116 (D): CA 52.303 52.303 57.064 -4.761 RESID 116 (D): CB 37.319 37.319 41.582 -4.263 RESID 116 (D): H 8.518 8.518 7.832 0.686 RESID 117 (T): N 113.582 113.582 109.246 4.336 RESID 117 (T): HA 4.194 4.194 3.989 0.205 RESID 117 (T): CA 58.925 58.925 63.639 -4.714 RESID 117 (T): CB 67.320 67.320 67.869 -0.549 RESID 117 (T): H 7.240 7.240 8.364 -1.124 RESID 118 (R): N 126.068 126.068 120.773 5.295 RESID 118 (R): HA 4.566 4.566 4.774 -0.208 RESID 118 (R): CA 52.343 52.343 53.309 -0.966 RESID 118 (R): CB 33.708 33.708 31.667 2.041 RESID 118 (R): H 8.711 8.711 8.095 0.616 RESID 119 (P): HA 2.078 2.078 4.600 -2.522 RESID 119 (P): CA 60.043 60.043 62.633 -2.590 RESID 120 (S): N 116.251 116.251 116.037 0.214 RESID 120 (S): HA 4.385 4.385 4.617 -0.232 RESID 120 (S): CA 55.352 55.352 57.319 -1.967 RESID 120 (S): CB 61.037 61.037 64.660 -3.623 RESID 120 (S): H 8.385 8.385 8.417 -0.032 RESID 121 (M): N 123.171 123.171 123.240 -0.069 RESID 121 (M): HA 4.289 4.289 4.515 -0.226 RESID 121 (M): CA 53.282 53.282 55.307 -2.025 RESID 121 (M): CB 30.755 30.755 32.108 -1.353 RESID 121 (M): H 8.297 8.297 8.744 -0.447 RESID 122 (K): HA 4.258 4.258 3.958 0.300 RESID 122 (K): CA 53.669 53.669 57.247 -3.578 RESID 123 (E): N 122.135 122.135 119.061 3.074 RESID 123 (E): CA 47.903 47.903 56.925 -9.022 RESID 123 (E): CB 30.404 30.404 28.951 1.453 RESID 123 (E): H 8.505 8.505 8.313 0.192 RESID 124 (A): N 125.340 125.340 124.768 0.572 RESID 124 (A): HA 4.331 4.331 4.647 -0.316 RESID 124 (A): CA 49.833 49.833 51.579 -1.746 RESID 124 (A): CB 16.665 16.665 20.877 -4.212 RESID 124 (A): H 8.422 8.422 7.948 0.474 RESID 125 (G): N 108.426 108.426 107.537 0.889 RESID 125 (G): CA 42.741 42.741 44.623 -1.882 RESID 125 (G): H 8.401 8.401 10.076 -1.675 RESID 126 (G): N 109.792 109.792 107.621 2.171 RESID 126 (G): CA 42.247 42.247 44.866 -2.619 RESID 126 (G): H 8.515 8.515 8.115 0.400 RESID 127 (K): N 120.366 120.366 120.688 -0.322 RESID 127 (K): HA 4.321 4.321 4.753 -0.432 RESID 127 (K): CA 53.544 53.544 56.102 -2.558 RESID 127 (K): CB 30.352 30.352 31.909 -1.557 RESID 127 (K): H 8.244 8.244 8.281 -0.037 RESID 128 (E): N 122.270 122.270 120.550 1.720 RESID 128 (E): CA 56.044 56.044 56.542 -0.498 RESID 128 (E): H 8.559 8.559 8.167 0.392 RESID 129 (E): N 122.282 122.282 122.614 -0.332 RESID 129 (E): CA 56.536 56.536 56.814 -0.278 RESID 129 (E): CB 30.189 30.189 29.651 0.538 RESID 129 (E): H 8.027 8.027 8.611 -0.584 RESID 130 (G): N 110.258 110.258 113.260 -3.002 RESID 130 (G): CA 41.661 41.661 43.916 -2.255 RESID 130 (G): H 10.190 10.190 8.308 1.882 RESID 132 (P): HA 4.379 4.379 4.337 0.042 RESID 132 (P): CA 60.469 60.469 64.232 -3.763 RESID 132 (P): CB 29.231 29.231 32.091 -2.860 RESID 133 (Q): N 119.932 119.932 119.555 0.377 RESID 133 (Q): HA 4.319 4.319 4.280 0.039 RESID 133 (Q): CA 53.249 53.249 55.848 -2.599 RESID 133 (Q): CB 29.655 29.655 29.325 0.330 RESID 133 (Q): H 8.478 8.478 7.951 0.527 RESID 134 (A): N 124.828 124.828 124.915 -0.087 RESID 134 (A): HA 4.249 4.249 4.323 -0.074 RESID 134 (A): CA 49.692 49.692 52.928 -3.236 RESID 134 (A): CB 16.024 16.024 19.056 -3.032 RESID 134 (A): H 8.263 8.263 8.344 -0.081 N HA C CA CB H RESID 4 (G): 8.946 ----- ----- -2.394 ----- -0.234 RESID 5 (A): 1.785 -0.193 ----- -2.473 -4.522 0.527 RESID 6 (S): -5.904 -0.472 ----- -1.857 -2.272 -0.592 RESID 7 (R): -3.069 ----- ----- 0.308 0.581 -0.079 RESID 8 (D): 0.492 -0.259 ----- -2.316 -13.964 -0.825 RESID 9 (W): 0.632 -0.326 ----- -3.725 -1.798 0.595 RESID 10 (K): -1.066 0.504 ----- -0.710 -4.350 -0.127 RESID 11 (M): 0.876 0.402 ----- -4.954 ----- -0.123 RESID 12 (A): -0.158 0.165 ----- 4.811 -0.609 -0.149 RESID 13 (I): 0.228 ----- ----- 2.079 -7.578 0.132 RESID 15 (R): ----- ----- ----- 1.705 ----- ----- RESID 16 (C): -3.852 -0.255 ----- -0.884 2.230 -0.287 RESID 17 (S): -2.504 0.606 ----- -3.530 -2.114 -0.367 RESID 18 (N): -3.693 0.140 ----- -1.936 -1.553 -0.198 RESID 19 (V): 2.671 -0.797 ----- -0.721 -5.014 0.164 RESID 20 (A): -0.545 -0.088 -8.427 -0.365 -3.344 0.489 RESID 21 (V): 2.145 -0.000 ----- -0.937 -1.933 0.160 RESID 22 (G): 2.467 ----- ----- -1.715 ----- 0.905 RESID 23 (V): 1.320 0.254 ----- -4.432 -1.017 -0.529 RESID 24 (G): 5.618 ----- ----- -1.877 ----- 1.104 RESID 25 (G): 1.330 ----- ----- -2.747 ----- -0.009 RESID 26 (K): ----- 0.404 ----- -3.124 ----- ----- RESID 27 (S): ----- 0.508 ----- -1.423 0.366 -0.083 RESID 28 (K): 1.261 -0.359 ----- 1.130 -1.019 0.352 RESID 29 (K): 2.888 -0.236 ----- -1.748 -2.855 0.365 RESID 30 (F): -0.833 -0.635 ----- 1.512 -2.538 -0.153 RESID 31 (G): 1.575 ----- ----- -3.442 ----- 0.676 RESID 32 (E): 1.425 0.087 ----- -1.247 -2.216 0.359 RESID 33 (G): 1.100 ----- ----- -3.036 ----- 0.190 RESID 34 (N): -2.179 -0.405 ----- -1.684 -1.802 0.043 RESID 35 (F): -1.610 -0.043 ----- -0.956 -1.864 -0.286 RESID 36 (R): -1.162 -0.431 ----- -1.582 4.273 0.276 RESID 37 (W): -2.721 -0.082 ----- -3.101 -1.697 0.034 RESID 38 (A): -2.862 0.820 ----- -2.139 -2.163 0.312 RESID 39 (I): -4.884 0.787 ----- -10.323 -6.203 -0.323 RESID 40 (R): 0.398 0.185 ----- -2.595 -0.060 0.137 RESID 41 (M): ----- 0.423 ----- -4.627 -2.015 ----- RESID 42 (A): 2.934 0.615 ----- -2.616 -1.250 0.736 RESID 43 (N): 2.118 0.228 ----- -5.905 -2.774 0.347 RESID 44 (V): -0.391 -0.255 ----- -0.813 -3.338 0.731 RESID 45 (S): -2.820 0.142 ----- -2.638 -2.096 -0.522 RESID 46 (T): -2.825 0.110 ----- -3.608 -2.293 -0.176 RESID 47 (G): -1.160 ----- ----- -1.556 ----- -0.026 RESID 48 (R): -0.253 -0.106 ----- -4.001 -1.869 -0.019 RESID 49 (E): 0.581 0.223 ----- -2.761 -0.829 0.183 RESID 50 (P): ----- ----- ----- 1.494 ----- ----- RESID 51 (G): -5.401 ----- ----- -3.651 ----- 0.051 RESID 52 (D): 0.804 -0.262 ----- -1.572 -5.273 -0.737 RESID 53 (I): 9.858 0.384 ----- -6.465 -1.600 0.457 RESID 54 (P): ----- 0.038 ----- -3.103 -3.706 ----- RESID 55 (E): 1.898 0.029 ----- -1.976 -0.313 0.264 RESID 56 (T): -10.834 0.375 ----- -5.853 0.765 -0.450 RESID 57 (L): -6.454 0.171 ----- -1.802 -4.599 0.479 RESID 58 (D): -0.443 ----- ----- 0.492 -3.509 0.369 RESID 59 (Q): -1.466 -0.033 ----- -3.013 -2.688 0.182 RESID 60 (L): 0.624 0.165 ----- -3.365 5.816 0.257 RESID 61 (R): -1.275 0.026 ----- -3.511 -1.243 1.149 RESID 62 (L): -2.392 -0.174 ----- -1.528 -2.979 -0.000 RESID 63 (V): -0.646 -0.073 ----- -2.696 -2.248 -1.112 RESID 64 (I): -1.885 -0.160 ----- -1.325 -3.021 0.147 RESID 65 (C): 0.308 0.173 ----- -2.154 -2.769 1.131 RESID 66 (D): -0.319 -0.104 ----- 0.194 -2.825 0.262 RESID 67 (L): -1.616 0.055 ----- -1.246 -9.218 0.714 RESID 69 (E): ----- 0.421 ----- -3.947 0.306 ----- RESID 70 (R): 2.973 0.399 ----- -7.009 0.012 0.468 RESID 71 (R): 2.663 -1.494 ----- -4.757 0.377 -0.238 RESID 73 (K): ----- 0.042 ----- -2.974 -1.689 ----- RESID 74 (F): -2.180 0.472 ----- -4.052 -2.890 0.782 RESID 75 (G): 4.850 ----- ----- -2.506 ----- 0.195 RESID 76 (S): -1.955 -0.243 ----- -3.622 -2.096 -0.039 RESID 77 (S): -3.872 -0.243 ----- -2.944 -2.097 0.238 RESID 78 (K): -3.764 0.653 ----- -5.548 -3.109 0.045 RESID 79 (E): -1.100 0.056 ----- -1.708 -2.755 0.920 RESID 80 (I): 0.044 -0.117 ----- -1.165 -0.793 0.045 RESID 81 (D): -0.254 -0.091 ----- -2.118 -3.066 -0.182 RESID 82 (M): 0.024 0.378 ----- -4.922 -3.150 0.024 RESID 83 (A): 4.461 -0.063 ----- -1.186 -3.386 2.264 RESID 84 (I): -2.344 -0.127 ----- -0.955 -2.500 0.641 RESID 85 (V): -2.797 0.363 ----- -10.669 -1.583 -0.015 RESID 86 (T): 1.845 0.119 ----- -7.139 -3.001 -0.365 RESID 87 (L): 0.068 0.453 ----- -0.495 -9.735 0.007 RESID 88 (K): -0.839 0.369 ----- -3.455 -2.663 0.359 RESID 89 (V): 2.339 0.170 ----- -9.455 ----- -0.404 RESID 90 (F): -1.464 0.343 ----- -3.533 -2.515 0.094 RESID 91 (A): -3.451 0.883 ----- -0.470 -2.099 1.121 RESID 92 (V): -4.574 -0.017 ----- -3.137 -0.690 0.285 RESID 93 (A): -0.993 0.439 ----- -4.186 -1.497 0.691 RESID 94 (G): -2.580 ----- ----- -2.026 ----- -0.389 RESID 95 (L): -0.729 -0.075 ----- -2.816 -2.921 -0.132 RESID 96 (L): -2.013 -0.083 ----- -2.449 -2.746 -0.003 RESID 97 (N): -1.291 -0.208 ----- -3.155 -2.162 -0.686 RESID 98 (M): -1.889 0.218 ----- -5.082 -3.266 0.492 RESID 99 (T): 2.202 -0.258 ----- -1.519 -2.903 0.212 RESID 100 (V): ----- -0.009 ----- -5.558 ----- 0.728 RESID 101 (S): 1.191 -0.251 ----- -1.448 -1.688 -0.722 RESID 102 (T): 0.296 0.528 ----- -3.427 -0.466 -0.073 RESID 103 (A): -3.792 -0.048 ----- -3.253 -2.968 -0.076 RESID 104 (A): -0.792 0.277 ----- -2.214 -1.681 0.227 RESID 105 (A): -0.309 0.208 ----- -2.579 -2.550 0.334 RESID 106 (A): 0.291 -0.664 ----- -3.911 -2.092 0.195 RESID 107 (E): -0.658 -0.175 ----- -2.233 -2.632 0.731 RESID 108 (N): -0.695 0.130 ----- -2.478 -3.162 -0.212 RESID 109 (M): 0.227 0.086 ----- -2.977 -2.915 0.341 RESID 110 (Y): 1.688 -0.427 ----- -2.813 -2.384 -0.164 RESID 111 (S): -4.142 0.461 ----- -2.177 -2.583 -0.955 RESID 112 (Q): 4.528 0.003 ----- -2.163 -2.868 0.896 RESID 113 (M): -0.989 -0.133 ----- -2.505 -2.196 0.075 RESID 114 (G): 0.984 ----- ----- -2.189 ----- 0.274 RESID 115 (L): -3.559 -0.330 ----- -1.699 -6.282 -0.518 RESID 116 (D): -2.170 0.113 ----- -4.761 -4.263 0.686 RESID 117 (T): 4.336 0.205 ----- -4.714 -0.549 -1.124 RESID 118 (R): 5.295 -0.208 ----- -0.966 2.041 0.616 RESID 119 (P): ----- -2.522 ----- -2.590 ----- ----- RESID 120 (S): 0.214 -0.232 ----- -1.967 -3.623 -0.032 RESID 121 (M): -0.069 -0.226 ----- -2.025 -1.353 -0.447 RESID 122 (K): ----- 0.300 ----- -3.578 ----- ----- RESID 123 (E): 3.074 ----- ----- -9.022 1.453 0.192 RESID 124 (A): 0.572 -0.316 ----- -1.746 -4.212 0.474 RESID 125 (G): 0.889 ----- ----- -1.882 ----- -1.675 RESID 126 (G): 2.171 ----- ----- -2.619 ----- 0.400 RESID 127 (K): -0.322 -0.432 ----- -2.558 -1.557 -0.037 RESID 128 (E): 1.720 ----- ----- -0.498 ----- 0.392 RESID 129 (E): -0.332 ----- ----- -0.278 0.538 -0.584 RESID 130 (G): -3.002 ----- ----- -2.255 ----- 1.882 RESID 132 (P): ----- 0.042 ----- -3.763 -2.860 ----- RESID 133 (Q): 0.377 0.039 ----- -2.599 0.330 0.527 RESID 134 (A): -0.087 -0.074 ----- -3.236 -3.032 -0.081 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 116 Average Difference: 0.249 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 106 Average Difference: -0.013 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 8.427 ppm Count: 1 Average Difference: 8.427 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.430 ppm Count: 128 Average Difference: 2.638 +/- 2.202 ppm DATA CS_STAT_INFO CB RMS: 3.335 ppm Count: 105 Average Difference: 2.296 +/- 2.430 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 118 Average Difference: -0.131 +/- 0.554 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 120.788 -1.422 RESID 3 (N): HA 4.583 4.583 4.449 0.134 RESID 3 (N): CA 51.391 51.391 53.203 -1.812 RESID 3 (N): CB 35.712 35.712 38.525 -2.813 RESID 3 (N): H 8.596 8.596 8.653 -0.057 RESID 4 (G): N 112.829 112.829 105.160 7.669 RESID 4 (G): CA 42.702 42.702 44.348 -1.646 RESID 4 (G): H 8.073 8.073 7.945 0.128 RESID 5 (A): N 123.630 123.630 122.788 0.842 RESID 5 (A): HA 4.403 4.403 4.768 -0.365 RESID 5 (A): CA 49.640 49.640 51.919 -2.279 RESID 5 (A): CB 16.414 16.414 19.415 -3.001 RESID 5 (A): H 8.008 8.008 8.257 -0.249 RESID 6 (S): N 114.866 114.866 119.230 -4.364 RESID 6 (S): HA 4.270 4.270 4.509 -0.239 RESID 6 (S): CA 56.023 56.023 59.271 -3.248 RESID 6 (S): CB 60.936 60.936 64.060 -3.124 RESID 6 (S): H 8.293 8.293 8.863 -0.570 RESID 7 (R): N 119.250 119.250 124.150 -4.900 RESID 7 (R): CA 59.506 59.506 59.550 -0.044 RESID 7 (R): CB 30.422 30.422 30.174 0.248 RESID 7 (R): H 8.305 8.305 8.463 -0.158 RESID 8 (D): N 119.662 119.662 119.668 -0.006 RESID 8 (D): HA 4.153 4.153 4.418 -0.265 RESID 8 (D): CA 56.554 56.554 58.056 -1.502 RESID 8 (D): CB 26.501 26.501 40.252 -13.751 RESID 8 (D): H 7.915 7.915 8.733 -0.818 RESID 9 (W): N 121.861 121.861 121.227 0.634 RESID 9 (W): HA 4.116 4.116 4.511 -0.395 RESID 9 (W): CA 55.962 55.962 59.906 -3.944 RESID 9 (W): CB 28.022 28.022 29.880 -1.858 RESID 9 (W): H 8.222 8.222 8.016 0.206 RESID 10 (K): N 118.681 118.681 118.567 0.114 RESID 10 (K): HA 4.282 4.282 3.916 0.366 RESID 10 (K): CA 58.899 58.899 59.772 -0.873 RESID 10 (K): CB 28.039 28.039 32.144 -4.105 RESID 10 (K): H 8.003 8.003 8.167 -0.164 RESID 11 (M): N 119.366 119.366 119.244 0.122 RESID 11 (M): HA 4.559 4.559 4.194 0.365 RESID 11 (M): CA 53.485 53.485 57.712 -4.227 RESID 11 (M): H 8.041 8.041 8.617 -0.576 RESID 12 (A): N 122.650 122.650 122.152 0.498 RESID 12 (A): HA 4.209 4.209 4.024 0.185 RESID 12 (A): CA 59.799 59.799 54.829 4.970 RESID 12 (A): CB 17.772 17.772 18.112 -0.340 RESID 12 (A): H 7.904 7.904 7.751 0.153 RESID 13 (I): N 117.322 117.322 118.070 -0.748 RESID 13 (I): CA 64.578 64.578 63.107 1.471 RESID 13 (I): CB 28.903 28.903 36.597 -7.694 RESID 13 (I): H 8.380 8.380 7.805 0.575 RESID 15 (R): CA 59.916 59.916 58.324 1.592 RESID 16 (C): N 116.263 116.263 121.066 -4.803 RESID 16 (C): HA 4.045 4.045 4.227 -0.182 RESID 16 (C): CA 59.784 59.784 61.208 -1.424 RESID 16 (C): CB 28.810 28.810 25.884 2.926 RESID 16 (C): H 7.799 7.799 8.002 -0.203 RESID 17 (S): N 114.606 114.606 116.799 -2.193 RESID 17 (S): HA 4.952 4.952 4.400 0.552 RESID 17 (S): CA 58.171 58.171 61.927 -3.756 RESID 17 (S): CB 60.740 60.740 62.777 -2.037 RESID 17 (S): H 7.830 7.830 8.568 -0.738 RESID 18 (N): N 116.143 116.143 118.486 -2.343 RESID 18 (N): HA 5.008 5.008 4.558 0.450 RESID 18 (N): CA 50.475 50.475 54.760 -4.285 RESID 18 (N): CB 37.289 37.289 38.643 -1.354 RESID 18 (N): H 7.557 7.557 7.645 -0.088 RESID 19 (V): N 121.616 121.616 116.540 5.076 RESID 19 (V): HA 3.499 3.499 3.973 -0.474 RESID 19 (V): CA 59.730 59.730 62.801 -3.071 RESID 19 (V): CB 29.042 29.042 31.773 -2.731 RESID 19 (V): H 7.919 7.919 7.756 0.163 RESID 20 (A): N 129.139 129.139 128.058 1.081 RESID 20 (A): HA 4.795 4.795 4.858 -0.063 RESID 20 (A): C 169.500 169.500 177.897 -8.397 RESID 20 (A): CA 49.415 49.415 50.061 -0.646 RESID 20 (A): CB 17.716 17.716 22.370 -4.654 RESID 20 (A): H 8.150 8.150 7.925 0.225 RESID 21 (V): N 120.390 120.390 119.803 0.587 RESID 21 (V): HA 3.767 3.767 3.704 0.063 RESID 21 (V): CA 63.578 63.578 64.858 -1.280 RESID 21 (V): CB 29.746 29.746 31.235 -1.489 RESID 21 (V): H 8.319 8.319 8.392 -0.073 RESID 22 (G): N 108.884 108.884 105.153 3.731 RESID 22 (G): CA 41.968 41.968 44.284 -2.316 RESID 22 (G): H 8.221 8.221 7.501 0.720 RESID 23 (V): N 117.439 117.439 119.200 -1.761 RESID 23 (V): HA 4.238 4.238 3.927 0.311 RESID 23 (V): CA 59.088 59.088 64.280 -5.192 RESID 23 (V): CB 30.434 30.434 32.164 -1.730 RESID 23 (V): H 8.003 8.003 8.407 -0.404 RESID 24 (G): N 112.616 112.616 106.635 5.981 RESID 24 (G): CA 42.779 42.779 44.710 -1.931 RESID 24 (G): H 8.716 8.716 7.478 1.238 RESID 25 (G): N 108.753 108.753 109.955 -1.202 RESID 25 (G): CA 42.000 42.000 43.774 -1.774 RESID 25 (G): H 8.286 8.286 8.000 0.286 RESID 26 (K): HA 4.376 4.376 4.131 0.245 RESID 26 (K): CA 53.512 53.512 58.036 -4.524 RESID 27 (S): HA 4.922 4.922 4.485 0.437 RESID 27 (S): CA 56.876 56.876 58.335 -1.459 RESID 27 (S): CB 64.578 64.578 63.422 1.156 RESID 27 (S): H 7.831 7.831 7.890 -0.059 RESID 28 (K): N 122.919 122.919 122.952 -0.033 RESID 28 (K): HA 4.184 4.184 4.378 -0.194 RESID 28 (K): CA 56.539 56.539 55.354 1.185 RESID 28 (K): CB 33.366 33.366 32.162 1.204 RESID 28 (K): H 8.589 8.589 8.278 0.311 RESID 29 (K): N 120.917 120.917 120.344 0.573 RESID 29 (K): HA 4.383 4.383 4.817 -0.434 RESID 29 (K): CA 53.535 53.535 54.989 -1.454 RESID 29 (K): CB 32.076 32.076 34.548 -2.472 RESID 29 (K): H 8.471 8.471 7.506 0.965 RESID 30 (F): N 119.366 119.366 121.306 -1.940 RESID 30 (F): HA 3.858 3.858 4.447 -0.589 RESID 30 (F): CA 58.172 58.172 57.911 0.261 RESID 30 (F): CB 38.242 38.242 39.933 -1.691 RESID 30 (F): H 8.000 8.000 8.275 -0.275 RESID 31 (G): N 106.991 106.991 105.339 1.652 RESID 31 (G): CA 40.936 40.936 44.502 -3.566 RESID 31 (G): H 8.404 8.404 7.633 0.771 RESID 32 (E): N 120.491 120.491 119.342 1.149 RESID 32 (E): HA 4.112 4.112 4.143 -0.031 RESID 32 (E): CA 58.171 58.171 59.494 -1.323 RESID 32 (E): CB 27.306 27.306 29.540 -2.234 RESID 32 (E): H 9.168 9.168 8.974 0.194 RESID 33 (G): N 109.241 109.241 107.834 1.407 RESID 33 (G): CA 43.591 43.591 46.946 -3.355 RESID 33 (G): H 8.613 8.613 8.608 0.005 RESID 34 (N): N 118.241 118.241 121.198 -2.957 RESID 34 (N): HA 4.038 4.038 4.446 -0.408 RESID 34 (N): CA 54.463 54.463 55.956 -1.493 RESID 34 (N): CB 36.394 36.394 38.131 -1.737 RESID 34 (N): H 7.897 7.897 7.411 0.486 RESID 35 (F): N 117.116 117.116 119.558 -2.442 RESID 35 (F): HA 4.088 4.088 4.106 -0.018 RESID 35 (F): CA 59.312 59.312 60.442 -1.130 RESID 35 (F): CB 35.828 35.828 37.496 -1.668 RESID 35 (F): H 7.180 7.180 7.645 -0.465 RESID 36 (R): N 117.825 117.825 119.025 -1.200 RESID 36 (R): HA 3.572 3.572 3.976 -0.404 RESID 36 (R): CA 58.242 58.242 59.697 -1.455 RESID 36 (R): CB 33.997 33.997 29.977 4.020 RESID 36 (R): H 8.278 8.278 8.386 -0.108 RESID 37 (W): N 118.845 118.845 121.435 -2.590 RESID 37 (W): HA 4.134 4.134 4.211 -0.077 RESID 37 (W): CA 58.900 58.900 61.361 -2.461 RESID 37 (W): CB 27.449 27.449 29.244 -1.795 RESID 37 (W): H 8.106 8.106 7.909 0.197 RESID 38 (A): N 119.609 119.609 122.372 -2.763 RESID 38 (A): HA 4.429 4.429 3.545 0.884 RESID 38 (A): CA 52.894 52.894 54.982 -2.088 RESID 38 (A): CB 16.399 16.399 18.590 -2.191 RESID 38 (A): H 8.332 8.332 7.998 0.334 RESID 39 (I): N 114.866 114.866 119.606 -4.740 RESID 39 (I): HA 4.364 4.364 3.537 0.827 RESID 39 (I): CA 55.584 55.584 66.030 -10.446 RESID 39 (I): CB 31.492 31.492 37.700 -6.208 RESID 39 (I): H 8.161 8.161 8.541 -0.380 RESID 40 (R): N 120.240 120.240 119.465 0.775 RESID 40 (R): HA 4.066 4.066 3.877 0.189 RESID 40 (R): CA 56.639 56.639 59.583 -2.944 RESID 40 (R): CB 29.809 29.809 29.970 -0.161 RESID 40 (R): H 8.446 8.446 8.094 0.352 RESID 41 (M): HA 4.305 4.305 3.909 0.396 RESID 41 (M): CA 53.585 53.585 58.429 -4.844 RESID 41 (M): CB 29.902 29.902 31.899 -1.998 RESID 42 (A): N 122.782 122.782 121.417 1.365 RESID 42 (A): HA 4.548 4.548 4.113 0.435 RESID 42 (A): CA 52.276 52.276 54.360 -2.084 RESID 42 (A): CB 16.860 16.860 18.485 -1.625 RESID 42 (A): H 8.556 8.556 7.852 0.704 RESID 43 (N): N 119.366 119.366 116.331 3.035 RESID 43 (N): HA 4.694 4.694 4.442 0.252 RESID 43 (N): CA 50.337 50.337 56.355 -6.018 RESID 43 (N): CB 35.691 35.691 38.857 -3.166 RESID 43 (N): H 8.613 8.613 8.347 0.266 RESID 44 (V): N 118.466 118.466 118.607 -0.141 RESID 44 (V): HA 3.899 3.899 3.994 -0.095 RESID 44 (V): CA 63.094 63.094 65.263 -2.169 RESID 44 (V): CB 28.921 28.921 32.195 -3.274 RESID 44 (V): H 8.464 8.464 7.708 0.756 RESID 45 (S): N 113.763 113.763 115.830 -2.067 RESID 45 (S): HA 4.328 4.328 4.069 0.259 RESID 45 (S): CA 58.553 58.553 61.895 -3.341 RESID 45 (S): CB 61.343 61.343 63.333 -1.990 RESID 45 (S): H 7.963 7.963 8.462 -0.499 RESID 46 (T): N 106.729 106.729 109.664 -2.935 RESID 46 (T): HA 4.602 4.602 4.574 0.028 RESID 46 (T): CA 58.026 58.026 61.029 -3.003 RESID 46 (T): CB 67.285 67.285 69.421 -2.135 RESID 46 (T): H 7.560 7.560 7.690 -0.130 RESID 47 (G): N 109.384 109.384 110.366 -0.982 RESID 47 (G): CA 43.809 43.809 45.288 -1.479 RESID 47 (G): H 7.539 7.539 7.800 -0.261 RESID 48 (R): N 120.563 120.563 120.013 0.550 RESID 48 (R): HA 4.353 4.353 3.940 0.413 RESID 48 (R): CA 52.339 52.339 57.144 -4.805 RESID 48 (R): CB 29.760 29.760 30.209 -0.449 RESID 48 (R): H 8.220 8.220 7.754 0.466 RESID 49 (E): N 122.874 122.874 115.109 7.765 RESID 49 (E): HA 4.322 4.322 4.117 0.205 RESID 49 (E): CA 54.134 54.134 56.622 -2.488 RESID 49 (E): CB 29.104 29.104 29.092 0.012 RESID 49 (E): H 8.661 8.661 8.512 0.149 RESID 50 (P): CA 65.894 65.894 64.499 1.395 RESID 51 (G): N 102.859 102.859 108.867 -6.008 RESID 51 (G): CA 42.077 42.077 44.978 -2.901 RESID 51 (G): H 8.368 8.368 8.307 0.061 RESID 52 (D): N 120.491 120.491 121.102 -0.611 RESID 52 (D): HA 4.380 4.380 4.753 -0.373 RESID 52 (D): CA 51.681 51.681 54.047 -2.366 RESID 52 (D): CB 37.801 37.801 42.078 -4.277 RESID 52 (D): H 7.204 7.204 7.796 -0.592 RESID 53 (I): N 127.662 127.662 120.191 7.471 RESID 53 (I): HA 4.530 4.530 4.642 -0.112 RESID 53 (I): CA 54.127 54.127 58.717 -4.590 RESID 53 (I): CB 35.495 35.495 38.227 -2.732 RESID 53 (I): H 8.255 8.255 7.880 0.375 RESID 54 (P): HA 4.486 4.486 4.596 -0.110 RESID 54 (P): CA 60.119 60.119 62.842 -2.723 RESID 54 (P): CB 28.795 28.795 32.645 -3.850 RESID 55 (E): N 117.116 117.116 118.249 -1.133 RESID 55 (E): HA 4.506 4.506 4.510 -0.004 RESID 55 (E): CA 54.283 54.283 56.189 -1.906 RESID 55 (E): CB 29.682 29.682 30.261 -0.579 RESID 55 (E): H 8.580 8.580 8.533 0.047 RESID 56 (T): N 105.122 105.122 111.490 -6.368 RESID 56 (T): HA 4.832 4.832 4.511 0.321 RESID 56 (T): CA 55.381 55.381 60.382 -5.001 RESID 56 (T): CB 70.771 70.771 71.476 -0.705 RESID 56 (T): H 7.367 7.367 7.593 -0.226 RESID 57 (L): N 122.564 122.564 124.561 -1.997 RESID 57 (L): HA 4.432 4.432 4.001 0.431 RESID 57 (L): CA 55.409 55.409 57.671 -2.262 RESID 57 (L): CB 37.861 37.861 41.197 -3.336 RESID 57 (L): H 9.222 9.222 8.954 0.268 RESID 58 (D): N 119.366 119.366 118.757 0.609 RESID 58 (D): CA 58.280 58.280 57.477 0.803 RESID 58 (D): CB 37.357 37.357 39.791 -2.433 RESID 58 (D): H 8.570 8.570 8.440 0.130 RESID 59 (Q): N 118.241 118.241 119.807 -1.566 RESID 59 (Q): HA 4.032 4.032 4.093 -0.061 RESID 59 (Q): CA 55.917 55.917 58.518 -2.601 RESID 59 (Q): CB 26.074 26.074 28.519 -2.445 RESID 59 (Q): H 7.823 7.823 7.762 0.061 RESID 60 (L): N 121.691 121.691 121.172 0.519 RESID 60 (L): HA 4.079 4.079 3.994 0.085 RESID 60 (L): CA 55.271 55.271 57.946 -2.675 RESID 60 (L): CB 47.637 47.637 41.252 6.385 RESID 60 (L): H 8.187 8.187 8.158 0.029 RESID 61 (R): N 117.960 117.960 119.365 -1.405 RESID 61 (R): HA 4.066 4.066 4.197 -0.131 RESID 61 (R): CA 56.182 56.182 59.325 -3.143 RESID 61 (R): CB 28.916 28.916 30.048 -1.132 RESID 61 (R): H 9.133 9.133 8.256 0.877 RESID 62 (L): N 118.408 118.408 120.682 -2.274 RESID 62 (L): HA 4.026 4.026 4.175 -0.149 RESID 62 (L): CA 56.080 56.080 57.328 -1.248 RESID 62 (L): CB 38.364 38.364 41.399 -3.035 RESID 62 (L): H 7.817 7.817 8.303 -0.486 RESID 63 (V): N 119.177 119.177 119.633 -0.456 RESID 63 (V): HA 3.537 3.537 3.530 0.007 RESID 63 (V): CA 64.501 64.501 67.042 -2.541 RESID 63 (V): CB 28.884 28.884 31.732 -2.848 RESID 63 (V): H 7.368 7.368 8.058 -0.690 RESID 64 (I): N 119.068 119.068 120.561 -1.493 RESID 64 (I): HA 3.540 3.540 3.599 -0.059 RESID 64 (I): CA 64.481 64.481 65.982 -1.501 RESID 64 (I): CB 34.712 34.712 37.678 -2.966 RESID 64 (I): H 8.320 8.320 7.796 0.524 RESID 65 (C): N 119.131 119.131 119.093 0.038 RESID 65 (C): HA 4.330 4.330 3.907 0.423 RESID 65 (C): CA 60.908 60.908 64.824 -3.916 RESID 65 (C): CB 23.892 23.892 27.483 -3.591 RESID 65 (C): H 9.076 9.076 7.875 1.201 RESID 66 (D): N 120.537 120.537 119.923 0.614 RESID 66 (D): HA 4.312 4.312 4.474 -0.162 RESID 66 (D): CA 57.764 57.764 57.450 0.314 RESID 66 (D): CB 38.185 38.185 40.477 -2.292 RESID 66 (D): H 8.512 8.512 7.842 0.670 RESID 67 (L): N 119.364 119.364 121.685 -2.321 RESID 67 (L): HA 3.970 3.970 3.943 0.027 RESID 67 (L): CA 56.986 56.986 58.297 -1.311 RESID 67 (L): CB 32.746 32.746 41.417 -8.671 RESID 67 (L): H 8.971 8.971 8.349 0.622 RESID 69 (E): HA 4.429 4.429 4.052 0.377 RESID 69 (E): CA 55.765 55.765 59.530 -3.765 RESID 69 (E): CB 29.801 29.801 29.510 0.291 RESID 70 (R): N 122.186 122.186 119.571 2.615 RESID 70 (R): HA 4.486 4.486 4.041 0.445 RESID 70 (R): CA 52.533 52.533 59.546 -7.013 RESID 70 (R): CB 30.341 30.341 30.268 0.073 RESID 70 (R): H 8.345 8.345 8.243 0.102 RESID 71 (R): N 121.616 121.616 117.869 3.747 RESID 71 (R): HA 2.624 2.624 4.065 -1.441 RESID 71 (R): CA 54.179 54.179 58.650 -4.471 RESID 71 (R): CB 30.007 30.007 29.516 0.491 RESID 71 (R): H 8.480 8.480 7.876 0.604 RESID 73 (K): HA 4.072 4.072 4.060 0.012 RESID 73 (K): CA 55.976 55.976 58.925 -2.949 RESID 73 (K): CB 30.752 30.752 32.544 -1.792 RESID 74 (F): N 115.001 115.001 117.484 -2.483 RESID 74 (F): HA 4.822 4.822 4.337 0.485 RESID 74 (F): CA 55.121 55.121 58.970 -3.849 RESID 74 (F): CB 37.587 37.587 40.888 -3.301 RESID 74 (F): H 8.530 8.530 7.750 0.780 RESID 75 (G): N 110.366 110.366 105.968 4.398 RESID 75 (G): CA 42.004 42.004 44.349 -2.345 RESID 75 (G): H 7.799 7.799 7.574 0.225 RESID 76 (S): N 113.283 113.283 115.573 -2.290 RESID 76 (S): HA 4.523 4.523 4.766 -0.243 RESID 76 (S): CA 54.361 54.361 58.318 -3.957 RESID 76 (S): CB 61.887 61.887 64.355 -2.468 RESID 76 (S): H 8.417 8.417 8.336 0.081 RESID 77 (S): N 114.950 114.950 115.879 -0.929 RESID 77 (S): HA 4.535 4.535 4.657 -0.122 RESID 77 (S): CA 53.833 53.833 57.257 -3.424 RESID 77 (S): CB 63.488 63.488 64.951 -1.464 RESID 77 (S): H 8.428 8.428 7.740 0.688 RESID 78 (K): N 122.032 122.032 123.556 -1.524 RESID 78 (K): HA 4.675 4.675 3.958 0.717 RESID 78 (K): CA 54.127 54.127 60.237 -6.110 RESID 78 (K): CB 29.235 29.235 32.415 -3.180 RESID 78 (K): H 9.044 9.044 8.879 0.165 RESID 79 (E): N 118.232 118.232 119.115 -0.883 RESID 79 (E): HA 4.292 4.292 4.169 0.123 RESID 79 (E): CA 58.104 58.104 59.303 -1.199 RESID 79 (E): CB 26.846 26.846 29.802 -2.956 RESID 79 (E): H 8.795 8.795 7.903 0.892 RESID 80 (I): N 120.491 120.491 120.772 -0.281 RESID 80 (I): HA 3.729 3.729 3.711 0.018 RESID 80 (I): CA 62.466 62.466 66.000 -3.534 RESID 80 (I): CB 36.109 36.109 38.018 -1.909 RESID 80 (I): H 7.892 7.892 7.787 0.105 RESID 81 (D): N 120.491 120.491 120.203 0.288 RESID 81 (D): HA 4.306 4.306 4.305 0.001 RESID 81 (D): CA 55.374 55.374 57.784 -2.410 RESID 81 (D): CB 37.376 37.376 40.963 -3.587 RESID 81 (D): H 8.424 8.424 8.311 0.113 RESID 82 (M): N 118.588 118.588 118.527 0.061 RESID 82 (M): HA 4.610 4.610 4.239 0.371 RESID 82 (M): CA 54.472 54.472 58.803 -4.331 RESID 82 (M): CB 29.557 29.557 32.729 -3.172 RESID 82 (M): H 8.215 8.215 7.855 0.360 RESID 83 (A): N 127.525 127.525 124.287 3.238 RESID 83 (A): HA 4.099 4.099 4.201 -0.102 RESID 83 (A): CA 53.908 53.908 55.193 -1.285 RESID 83 (A): CB 14.810 14.810 18.326 -3.515 RESID 83 (A): H 10.165 10.165 8.028 2.137 RESID 84 (I): N 115.968 115.968 118.151 -2.183 RESID 84 (I): HA 3.534 3.534 3.720 -0.186 RESID 84 (I): CA 64.377 64.377 63.644 0.733 RESID 84 (I): CB 35.417 35.417 36.726 -1.309 RESID 84 (I): H 8.437 8.437 8.020 0.417 RESID 85 (V): N 117.106 117.106 119.806 -2.700 RESID 85 (V): HA 4.045 4.045 3.530 0.515 RESID 85 (V): CA 55.925 55.925 67.207 -11.282 RESID 85 (V): CB 29.185 29.185 31.560 -2.375 RESID 85 (V): H 7.835 7.835 7.910 -0.075 RESID 86 (T): N 116.673 116.673 114.251 2.422 RESID 86 (T): HA 4.181 4.181 3.925 0.256 RESID 86 (T): CA 59.627 59.627 66.333 -6.706 RESID 86 (T): CB 65.856 65.856 68.737 -2.881 RESID 86 (T): H 8.254 8.254 8.359 -0.105 RESID 87 (L): N 121.447 121.447 121.888 -0.441 RESID 87 (L): HA 4.582 4.582 4.003 0.579 RESID 87 (L): CA 56.856 56.856 57.754 -0.898 RESID 87 (L): CB 31.825 31.825 41.627 -9.802 RESID 87 (L): H 7.913 7.913 7.740 0.173 RESID 88 (K): N 119.505 119.505 119.800 -0.295 RESID 88 (K): HA 4.141 4.141 3.607 0.534 RESID 88 (K): CA 56.070 56.070 59.835 -3.765 RESID 88 (K): CB 29.887 29.887 32.250 -2.363 RESID 88 (K): H 7.970 7.970 7.637 0.333 RESID 89 (V): N 119.366 119.366 117.318 2.048 RESID 89 (V): HA 3.820 3.820 3.635 0.185 RESID 89 (V): CA 56.956 56.956 66.378 -9.422 RESID 89 (V): H 8.082 8.082 8.349 -0.267 RESID 90 (F): N 119.366 119.366 121.979 -2.613 RESID 90 (F): HA 4.424 4.424 4.170 0.254 RESID 90 (F): CA 55.151 55.151 58.214 -3.063 RESID 90 (F): CB 35.630 35.630 38.547 -2.917 RESID 90 (F): H 8.104 8.104 7.859 0.245 RESID 91 (A): N 118.916 118.916 121.942 -3.026 RESID 91 (A): HA 4.516 4.516 3.623 0.893 RESID 91 (A): CA 54.412 54.412 54.875 -0.463 RESID 91 (A): CB 15.890 15.890 18.174 -2.284 RESID 91 (A): H 8.187 8.187 7.817 0.370 RESID 92 (V): N 113.741 113.741 118.711 -4.970 RESID 92 (V): HA 3.587 3.587 3.637 -0.050 RESID 92 (V): CA 63.579 63.579 66.808 -3.229 RESID 92 (V): CB 30.792 30.792 31.912 -1.120 RESID 92 (V): H 8.196 8.196 8.539 -0.343 RESID 93 (A): N 119.366 119.366 120.638 -1.272 RESID 93 (A): HA 4.694 4.694 4.233 0.461 RESID 93 (A): CA 50.281 50.281 54.498 -4.216 RESID 93 (A): CB 16.715 16.715 18.133 -1.418 RESID 93 (A): H 8.564 8.564 7.840 0.724 RESID 94 (G): N 104.958 104.958 106.587 -1.629 RESID 94 (G): CA 43.924 43.924 45.616 -1.692 RESID 94 (G): H 6.940 6.940 7.590 -0.650 RESID 95 (L): N 120.679 120.679 121.301 -0.622 RESID 95 (L): HA 4.005 4.005 3.995 0.010 RESID 95 (L): CA 54.404 54.404 57.478 -3.074 RESID 95 (L): CB 38.225 38.225 41.920 -3.695 RESID 95 (L): H 7.724 7.724 7.436 0.288 RESID 96 (L): N 115.261 115.261 117.272 -2.011 RESID 96 (L): HA 4.275 4.275 4.373 -0.098 RESID 96 (L): CA 52.270 52.270 54.615 -2.345 RESID 96 (L): CB 38.686 38.686 41.417 -2.731 RESID 96 (L): H 7.723 7.723 7.780 -0.057 RESID 97 (N): N 112.672 112.672 112.833 -0.161 RESID 97 (N): HA 4.241 4.241 4.438 -0.197 RESID 97 (N): CA 51.200 51.200 54.023 -2.823 RESID 97 (N): CB 34.445 34.445 36.824 -2.379 RESID 97 (N): H 6.694 6.694 7.394 -0.700 RESID 98 (M): N 115.968 115.968 116.984 -1.016 RESID 98 (M): HA 4.614 4.614 4.348 0.266 RESID 98 (M): CA 51.685 51.685 56.100 -4.415 RESID 98 (M): CB 29.808 29.808 33.428 -3.620 RESID 98 (M): H 8.168 8.168 7.794 0.374 RESID 99 (T): N 118.683 118.683 111.673 7.010 RESID 99 (T): HA 4.184 4.184 4.520 -0.336 RESID 99 (T): CA 59.813 59.813 60.733 -0.920 RESID 99 (T): CB 65.438 65.438 68.911 -3.473 RESID 99 (T): H 8.562 8.562 8.186 0.376 RESID 100 (V): HA 4.119 4.119 4.269 -0.150 RESID 100 (V): CA 56.702 56.702 62.175 -5.473 RESID 100 (V): H 8.392 8.392 7.646 0.746 RESID 101 (S): N 121.736 121.736 117.627 4.109 RESID 101 (S): HA 4.645 4.645 4.831 -0.186 RESID 101 (S): CA 56.852 56.852 57.779 -0.927 RESID 101 (S): CB 61.739 61.739 63.654 -1.915 RESID 101 (S): H 8.079 8.079 8.649 -0.570 RESID 102 (T): N 110.147 110.147 111.111 -0.964 RESID 102 (T): HA 5.450 5.450 4.778 0.672 RESID 102 (T): CA 56.522 56.522 61.073 -4.551 RESID 102 (T): CB 71.007 71.007 71.097 -0.090 RESID 102 (T): H 7.276 7.276 7.283 -0.007 RESID 103 (A): N 124.013 124.013 128.736 -4.723 RESID 103 (A): HA 3.954 3.954 4.008 -0.054 RESID 103 (A): CA 52.278 52.278 55.519 -3.241 RESID 103 (A): CB 15.684 15.684 18.645 -2.961 RESID 103 (A): H 8.433 8.433 8.463 -0.030 RESID 104 (A): N 119.649 119.649 120.509 -0.860 RESID 104 (A): HA 4.286 4.286 4.083 0.203 RESID 104 (A): CA 52.302 52.302 54.448 -2.146 RESID 104 (A): CB 16.520 16.520 18.279 -1.760 RESID 104 (A): H 8.474 8.474 8.269 0.205 RESID 105 (A): N 120.587 120.587 121.801 -1.214 RESID 105 (A): HA 4.264 4.264 3.958 0.306 RESID 105 (A): CA 52.198 52.198 54.958 -2.760 RESID 105 (A): CB 15.745 15.745 18.502 -2.757 RESID 105 (A): H 8.050 8.050 7.720 0.330 RESID 106 (A): N 121.752 121.752 121.201 0.551 RESID 106 (A): HA 3.267 3.267 3.934 -0.667 RESID 106 (A): CA 51.511 51.511 55.360 -3.849 RESID 106 (A): CB 16.048 16.048 18.194 -2.146 RESID 106 (A): H 8.071 8.071 7.868 0.203 RESID 107 (E): N 119.133 119.133 118.836 0.297 RESID 107 (E): HA 3.859 3.859 3.929 -0.070 RESID 107 (E): CA 57.335 57.335 59.626 -2.291 RESID 107 (E): CB 27.109 27.109 29.689 -2.580 RESID 107 (E): H 8.711 8.711 8.004 0.707 RESID 108 (N): N 118.306 118.306 117.944 0.362 RESID 108 (N): HA 4.601 4.601 4.444 0.157 RESID 108 (N): CA 53.971 53.971 56.920 -2.949 RESID 108 (N): CB 35.452 35.452 38.447 -2.995 RESID 108 (N): H 8.045 8.045 8.367 -0.322 RESID 109 (M): N 120.038 120.038 120.776 -0.738 RESID 109 (M): HA 4.305 4.305 4.191 0.114 RESID 109 (M): CA 55.602 55.602 59.305 -3.703 RESID 109 (M): CB 29.771 29.771 32.888 -3.117 RESID 109 (M): H 8.401 8.401 7.936 0.465 RESID 110 (Y): N 121.616 121.616 119.779 1.837 RESID 110 (Y): HA 3.663 3.663 4.064 -0.401 RESID 110 (Y): CA 58.925 58.925 61.925 -3.000 RESID 110 (Y): CB 35.926 35.926 38.271 -2.345 RESID 110 (Y): H 8.651 8.651 8.258 0.393 RESID 111 (S): N 110.621 110.621 114.076 -3.455 RESID 111 (S): HA 4.540 4.540 4.231 0.309 RESID 111 (S): CA 58.395 58.395 61.075 -2.679 RESID 111 (S): CB 60.600 60.600 63.311 -2.711 RESID 111 (S): H 7.394 7.394 7.962 -0.568 RESID 112 (Q): N 125.643 125.643 121.027 4.616 RESID 112 (Q): HA 4.059 4.059 4.063 -0.004 RESID 112 (Q): CA 56.083 56.083 58.395 -2.312 RESID 112 (Q): CB 25.645 25.645 28.910 -3.265 RESID 112 (Q): H 8.774 8.774 8.115 0.659 RESID 113 (M): N 114.866 114.866 116.398 -1.532 RESID 113 (M): HA 4.275 4.275 4.335 -0.060 RESID 113 (M): CA 53.246 53.246 56.638 -3.392 RESID 113 (M): CB 31.365 31.365 33.878 -2.513 RESID 113 (M): H 8.070 8.070 8.021 0.049 RESID 114 (G): N 107.252 107.252 105.544 1.708 RESID 114 (G): CA 42.960 42.960 45.066 -2.106 RESID 114 (G): H 8.012 8.012 7.626 0.386 RESID 115 (L): N 114.939 114.939 116.953 -2.014 RESID 115 (L): HA 3.875 3.875 4.401 -0.526 RESID 115 (L): CA 53.209 53.209 54.754 -1.545 RESID 115 (L): CB 35.458 35.458 42.093 -6.635 RESID 115 (L): H 7.447 7.447 8.131 -0.684 RESID 116 (D): N 116.423 116.423 118.297 -1.874 RESID 116 (D): HA 4.670 4.670 4.828 -0.158 RESID 116 (D): CA 52.303 52.303 53.538 -1.235 RESID 116 (D): CB 37.319 37.319 43.057 -5.738 RESID 116 (D): H 8.518 8.518 7.656 0.862 RESID 117 (T): N 113.582 113.582 114.200 -0.618 RESID 117 (T): HA 4.194 4.194 4.207 -0.013 RESID 117 (T): CA 58.925 58.925 62.443 -3.518 RESID 117 (T): CB 67.320 67.320 69.544 -2.224 RESID 117 (T): H 7.240 7.240 8.078 -0.838 RESID 118 (R): N 126.068 126.068 120.314 5.754 RESID 118 (R): HA 4.566 4.566 4.234 0.332 RESID 118 (R): CA 52.343 52.343 55.852 -3.509 RESID 118 (R): CB 33.708 33.708 29.810 3.898 RESID 118 (R): H 8.711 8.711 8.487 0.224 RESID 119 (P): HA 2.078 2.078 4.493 -2.415 RESID 119 (P): CA 60.043 60.043 63.207 -3.164 RESID 120 (S): N 116.251 116.251 119.787 -3.536 RESID 120 (S): HA 4.385 4.385 4.658 -0.273 RESID 120 (S): CA 55.352 55.352 58.608 -3.256 RESID 120 (S): CB 61.037 61.037 63.355 -2.318 RESID 120 (S): H 8.385 8.385 8.548 -0.163 RESID 121 (M): N 123.171 123.171 121.395 1.776 RESID 121 (M): HA 4.289 4.289 4.485 -0.196 RESID 121 (M): CA 53.282 53.282 55.388 -2.106 RESID 121 (M): CB 30.755 30.755 34.766 -4.011 RESID 121 (M): H 8.297 8.297 7.689 0.608 RESID 122 (K): HA 4.258 4.258 4.549 -0.291 RESID 122 (K): CA 53.669 53.669 55.869 -2.200 RESID 123 (E): N 122.135 122.135 121.315 0.820 RESID 123 (E): CA 47.903 47.903 56.773 -8.870 RESID 123 (E): CB 30.404 30.404 30.938 -0.534 RESID 123 (E): H 8.505 8.505 8.395 0.110 RESID 124 (A): N 125.340 125.340 124.768 0.572 RESID 124 (A): HA 4.331 4.331 4.701 -0.370 RESID 124 (A): CA 49.833 49.833 51.976 -2.143 RESID 124 (A): CB 16.665 16.665 20.877 -4.212 RESID 124 (A): H 8.422 8.422 8.251 0.171 RESID 125 (G): N 108.426 108.426 108.150 0.276 RESID 125 (G): CA 42.741 42.741 44.547 -1.806 RESID 125 (G): H 8.401 8.401 8.411 -0.010 RESID 126 (G): N 109.792 109.792 108.994 0.798 RESID 126 (G): CA 42.247 42.247 44.368 -2.121 RESID 126 (G): H 8.515 8.515 8.070 0.445 RESID 127 (K): N 120.366 120.366 122.958 -2.592 RESID 127 (K): HA 4.321 4.321 4.204 0.117 RESID 127 (K): CA 53.544 53.544 56.830 -3.286 RESID 127 (K): CB 30.352 30.352 32.657 -2.305 RESID 127 (K): H 8.244 8.244 8.464 -0.220 RESID 128 (E): N 122.270 122.270 123.285 -1.015 RESID 128 (E): CA 56.044 56.044 57.723 -1.679 RESID 128 (E): H 8.559 8.559 8.552 0.007 RESID 129 (E): N 122.282 122.282 117.602 4.680 RESID 129 (E): CA 56.536 56.536 56.278 0.258 RESID 129 (E): CB 30.189 30.189 31.477 -1.288 RESID 129 (E): H 8.027 8.027 8.088 -0.061 RESID 130 (G): N 110.258 110.258 111.076 -0.818 RESID 130 (G): CA 41.661 41.661 44.672 -3.011 RESID 130 (G): H 10.190 10.190 8.354 1.836 RESID 132 (P): HA 4.379 4.379 4.452 -0.073 RESID 132 (P): CA 60.469 60.469 62.826 -2.357 RESID 132 (P): CB 29.231 29.231 32.528 -3.297 RESID 133 (Q): N 119.932 119.932 120.525 -0.593 RESID 133 (Q): HA 4.319 4.319 4.482 -0.163 RESID 133 (Q): CA 53.249 53.249 55.542 -2.293 RESID 133 (Q): CB 29.655 29.655 29.779 -0.124 RESID 133 (Q): H 8.478 8.478 8.685 -0.207 RESID 134 (A): N 124.828 124.828 127.768 -2.940 RESID 134 (A): HA 4.249 4.249 4.459 -0.210 RESID 134 (A): CA 49.692 49.692 52.599 -2.907 RESID 134 (A): CB 16.024 16.024 19.706 -3.682 RESID 134 (A): H 8.263 8.263 8.852 -0.589 N HA C CA CB H RESID 4 (G): 7.669 ----- ----- -1.646 ----- 0.128 RESID 5 (A): 0.842 -0.365 ----- -2.279 -3.001 -0.249 RESID 6 (S): -4.364 -0.239 ----- -3.248 -3.124 -0.570 RESID 7 (R): -4.900 ----- ----- -0.044 0.248 -0.158 RESID 8 (D): -0.006 -0.265 ----- -1.502 -13.751 -0.818 RESID 9 (W): 0.634 -0.395 ----- -3.944 -1.858 0.206 RESID 10 (K): 0.114 0.366 ----- -0.873 -4.105 -0.164 RESID 11 (M): 0.122 0.365 ----- -4.227 ----- -0.576 RESID 12 (A): 0.498 0.185 ----- 4.970 -0.340 0.153 RESID 13 (I): -0.748 ----- ----- 1.471 -7.694 0.575 RESID 15 (R): ----- ----- ----- 1.592 ----- ----- RESID 16 (C): -4.803 -0.182 ----- -1.424 2.926 -0.203 RESID 17 (S): -2.193 0.552 ----- -3.756 -2.037 -0.738 RESID 18 (N): -2.343 0.450 ----- -4.285 -1.354 -0.088 RESID 19 (V): 5.076 -0.474 ----- -3.071 -2.731 0.163 RESID 20 (A): 1.081 -0.063 -8.397 -0.646 -4.654 0.225 RESID 21 (V): 0.587 0.063 ----- -1.280 -1.489 -0.073 RESID 22 (G): 3.731 ----- ----- -2.316 ----- 0.720 RESID 23 (V): -1.761 0.311 ----- -5.192 -1.730 -0.404 RESID 24 (G): 5.981 ----- ----- -1.931 ----- 1.238 RESID 25 (G): -1.202 ----- ----- -1.774 ----- 0.286 RESID 26 (K): ----- 0.245 ----- -4.524 ----- ----- RESID 27 (S): ----- 0.437 ----- -1.459 1.156 -0.059 RESID 28 (K): -0.033 -0.194 ----- 1.185 1.204 0.311 RESID 29 (K): 0.573 -0.434 ----- -1.454 -2.472 0.965 RESID 30 (F): -1.940 -0.589 ----- 0.261 -1.691 -0.275 RESID 31 (G): 1.652 ----- ----- -3.566 ----- 0.771 RESID 32 (E): 1.149 -0.031 ----- -1.323 -2.234 0.194 RESID 33 (G): 1.407 ----- ----- -3.355 ----- 0.005 RESID 34 (N): -2.957 -0.408 ----- -1.493 -1.737 0.486 RESID 35 (F): -2.442 -0.018 ----- -1.130 -1.668 -0.465 RESID 36 (R): -1.200 -0.404 ----- -1.455 4.020 -0.108 RESID 37 (W): -2.590 -0.077 ----- -2.461 -1.795 0.197 RESID 38 (A): -2.763 0.884 ----- -2.088 -2.191 0.334 RESID 39 (I): -4.740 0.827 ----- -10.446 -6.208 -0.380 RESID 40 (R): 0.775 0.189 ----- -2.944 -0.161 0.352 RESID 41 (M): ----- 0.396 ----- -4.844 -1.998 ----- RESID 42 (A): 1.365 0.435 ----- -2.084 -1.625 0.704 RESID 43 (N): 3.035 0.252 ----- -6.018 -3.166 0.266 RESID 44 (V): -0.141 -0.095 ----- -2.169 -3.274 0.756 RESID 45 (S): -2.067 0.259 ----- -3.341 -1.990 -0.499 RESID 46 (T): -2.935 0.028 ----- -3.003 -2.135 -0.130 RESID 47 (G): -0.982 ----- ----- -1.479 ----- -0.261 RESID 48 (R): 0.550 0.413 ----- -4.805 -0.449 0.466 RESID 49 (E): 7.765 0.205 ----- -2.488 0.012 0.149 RESID 50 (P): ----- ----- ----- 1.395 ----- ----- RESID 51 (G): -6.008 ----- ----- -2.901 ----- 0.061 RESID 52 (D): -0.611 -0.373 ----- -2.366 -4.277 -0.592 RESID 53 (I): 7.471 -0.112 ----- -4.590 -2.732 0.375 RESID 54 (P): ----- -0.110 ----- -2.723 -3.850 ----- RESID 55 (E): -1.133 -0.004 ----- -1.906 -0.579 0.047 RESID 56 (T): -6.368 0.321 ----- -5.001 -0.705 -0.226 RESID 57 (L): -1.997 0.431 ----- -2.262 -3.336 0.268 RESID 58 (D): 0.609 ----- ----- 0.803 -2.433 0.130 RESID 59 (Q): -1.566 -0.061 ----- -2.601 -2.445 0.061 RESID 60 (L): 0.519 0.085 ----- -2.675 6.385 0.029 RESID 61 (R): -1.405 -0.131 ----- -3.143 -1.132 0.877 RESID 62 (L): -2.274 -0.149 ----- -1.248 -3.035 -0.486 RESID 63 (V): -0.456 0.007 ----- -2.541 -2.848 -0.690 RESID 64 (I): -1.493 -0.059 ----- -1.501 -2.966 0.524 RESID 65 (C): 0.038 0.423 ----- -3.916 -3.591 1.201 RESID 66 (D): 0.614 -0.162 ----- 0.314 -2.292 0.670 RESID 67 (L): -2.321 0.027 ----- -1.311 -8.671 0.622 RESID 69 (E): ----- 0.377 ----- -3.765 0.291 ----- RESID 70 (R): 2.615 0.445 ----- -7.013 0.073 0.102 RESID 71 (R): 3.747 -1.441 ----- -4.471 0.491 0.604 RESID 73 (K): ----- 0.012 ----- -2.949 -1.792 ----- RESID 74 (F): -2.483 0.485 ----- -3.849 -3.301 0.780 RESID 75 (G): 4.398 ----- ----- -2.345 ----- 0.225 RESID 76 (S): -2.290 -0.243 ----- -3.957 -2.468 0.081 RESID 77 (S): -0.929 -0.122 ----- -3.424 -1.464 0.688 RESID 78 (K): -1.524 0.717 ----- -6.110 -3.180 0.165 RESID 79 (E): -0.883 0.123 ----- -1.199 -2.956 0.892 RESID 80 (I): -0.281 0.018 ----- -3.534 -1.909 0.105 RESID 81 (D): 0.288 0.001 ----- -2.410 -3.587 0.113 RESID 82 (M): 0.061 0.371 ----- -4.331 -3.172 0.360 RESID 83 (A): 3.238 -0.102 ----- -1.285 -3.515 2.137 RESID 84 (I): -2.183 -0.186 ----- 0.733 -1.309 0.417 RESID 85 (V): -2.700 0.515 ----- -11.282 -2.375 -0.075 RESID 86 (T): 2.422 0.256 ----- -6.706 -2.881 -0.105 RESID 87 (L): -0.441 0.579 ----- -0.898 -9.802 0.173 RESID 88 (K): -0.295 0.534 ----- -3.765 -2.363 0.333 RESID 89 (V): 2.048 0.185 ----- -9.422 ----- -0.267 RESID 90 (F): -2.613 0.254 ----- -3.063 -2.917 0.245 RESID 91 (A): -3.026 0.893 ----- -0.463 -2.284 0.370 RESID 92 (V): -4.970 -0.050 ----- -3.229 -1.120 -0.343 RESID 93 (A): -1.272 0.461 ----- -4.216 -1.418 0.724 RESID 94 (G): -1.629 ----- ----- -1.692 ----- -0.650 RESID 95 (L): -0.622 0.010 ----- -3.074 -3.695 0.288 RESID 96 (L): -2.011 -0.098 ----- -2.345 -2.731 -0.057 RESID 97 (N): -0.161 -0.197 ----- -2.823 -2.379 -0.700 RESID 98 (M): -1.016 0.266 ----- -4.415 -3.620 0.374 RESID 99 (T): 7.010 -0.336 ----- -0.920 -3.473 0.376 RESID 100 (V): ----- -0.150 ----- -5.473 ----- 0.746 RESID 101 (S): 4.109 -0.186 ----- -0.927 -1.915 -0.570 RESID 102 (T): -0.964 0.672 ----- -4.551 -0.090 -0.007 RESID 103 (A): -4.723 -0.054 ----- -3.241 -2.961 -0.030 RESID 104 (A): -0.860 0.203 ----- -2.146 -1.760 0.205 RESID 105 (A): -1.214 0.306 ----- -2.760 -2.757 0.330 RESID 106 (A): 0.551 -0.667 ----- -3.849 -2.146 0.203 RESID 107 (E): 0.297 -0.070 ----- -2.291 -2.580 0.707 RESID 108 (N): 0.362 0.157 ----- -2.949 -2.995 -0.322 RESID 109 (M): -0.738 0.114 ----- -3.703 -3.117 0.465 RESID 110 (Y): 1.837 -0.401 ----- -3.000 -2.345 0.393 RESID 111 (S): -3.455 0.309 ----- -2.679 -2.711 -0.568 RESID 112 (Q): 4.616 -0.004 ----- -2.312 -3.265 0.659 RESID 113 (M): -1.532 -0.060 ----- -3.392 -2.513 0.049 RESID 114 (G): 1.708 ----- ----- -2.106 ----- 0.386 RESID 115 (L): -2.014 -0.526 ----- -1.545 -6.635 -0.684 RESID 116 (D): -1.874 -0.158 ----- -1.235 -5.738 0.862 RESID 117 (T): -0.618 -0.013 ----- -3.518 -2.224 -0.838 RESID 118 (R): 5.754 0.332 ----- -3.509 3.898 0.224 RESID 119 (P): ----- -2.415 ----- -3.164 ----- ----- RESID 120 (S): -3.536 -0.273 ----- -3.256 -2.318 -0.163 RESID 121 (M): 1.776 -0.196 ----- -2.106 -4.011 0.608 RESID 122 (K): ----- -0.291 ----- -2.200 ----- ----- RESID 123 (E): 0.820 ----- ----- -8.870 -0.534 0.110 RESID 124 (A): 0.572 -0.370 ----- -2.143 -4.212 0.171 RESID 125 (G): 0.276 ----- ----- -1.806 ----- -0.010 RESID 126 (G): 0.798 ----- ----- -2.121 ----- 0.445 RESID 127 (K): -2.592 0.117 ----- -3.286 -2.305 -0.220 RESID 128 (E): -1.015 ----- ----- -1.679 ----- 0.007 RESID 129 (E): 4.680 ----- ----- 0.258 -1.288 -0.061 RESID 130 (G): -0.818 ----- ----- -3.011 ----- 1.836 RESID 132 (P): ----- -0.073 ----- -2.357 -3.297 ----- RESID 133 (Q): -0.593 -0.163 ----- -2.293 -0.124 -0.207 RESID 134 (A): -2.940 -0.210 ----- -2.907 -3.682 -0.589 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 116 Average Difference: 0.234 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 106 Average Difference: -0.024 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 8.397 ppm Count: 1 Average Difference: 8.397 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.460 ppm Count: 128 Average Difference: 2.705 +/- 2.166 ppm DATA CS_STAT_INFO CB RMS: 3.394 ppm Count: 105 Average Difference: 2.351 +/- 2.459 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 118 Average Difference: -0.150 +/- 0.507 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 120.949 -1.583 RESID 3 (N): HA 4.583 4.583 4.445 0.138 RESID 3 (N): CA 51.391 51.391 53.168 -1.777 RESID 3 (N): CB 35.712 35.712 38.756 -3.044 RESID 3 (N): H 8.596 8.596 8.879 -0.283 RESID 4 (G): N 112.829 112.829 108.543 4.286 RESID 4 (G): CA 42.702 42.702 44.354 -1.652 RESID 4 (G): H 8.073 8.073 8.239 -0.166 RESID 5 (A): N 123.630 123.630 121.480 2.150 RESID 5 (A): HA 4.403 4.403 4.894 -0.491 RESID 5 (A): CA 49.640 49.640 52.020 -2.380 RESID 5 (A): CB 16.414 16.414 20.725 -4.311 RESID 5 (A): H 8.008 8.008 8.109 -0.101 RESID 6 (S): N 114.866 114.866 117.596 -2.730 RESID 6 (S): HA 4.270 4.270 4.452 -0.182 RESID 6 (S): CA 56.023 56.023 59.160 -3.136 RESID 6 (S): CB 60.936 60.936 63.790 -2.854 RESID 6 (S): H 8.293 8.293 8.641 -0.348 RESID 7 (R): N 119.250 119.250 123.837 -4.587 RESID 7 (R): CA 59.506 59.506 59.087 0.419 RESID 7 (R): CB 30.422 30.422 29.413 1.008 RESID 7 (R): H 8.305 8.305 8.662 -0.357 RESID 8 (D): N 119.662 119.662 119.299 0.363 RESID 8 (D): HA 4.153 4.153 4.471 -0.318 RESID 8 (D): CA 56.554 56.554 57.901 -1.347 RESID 8 (D): CB 26.501 26.501 40.840 -14.339 RESID 8 (D): H 7.915 7.915 8.619 -0.704 RESID 9 (W): N 121.861 121.861 122.261 -0.400 RESID 9 (W): HA 4.116 4.116 4.472 -0.356 RESID 9 (W): CA 55.962 55.962 59.893 -3.931 RESID 9 (W): CB 28.022 28.022 29.892 -1.870 RESID 9 (W): H 8.222 8.222 7.349 0.873 RESID 10 (K): N 118.681 118.681 119.526 -0.845 RESID 10 (K): HA 4.282 4.282 3.741 0.541 RESID 10 (K): CA 58.899 58.899 59.733 -0.834 RESID 10 (K): CB 28.039 28.039 32.319 -4.280 RESID 10 (K): H 8.003 8.003 8.590 -0.587 RESID 11 (M): N 119.366 119.366 118.749 0.617 RESID 11 (M): HA 4.559 4.559 4.150 0.409 RESID 11 (M): CA 53.485 53.485 57.890 -4.405 RESID 11 (M): H 8.041 8.041 7.858 0.183 RESID 12 (A): N 122.650 122.650 122.165 0.485 RESID 12 (A): HA 4.209 4.209 4.045 0.164 RESID 12 (A): CA 59.799 59.799 54.892 4.907 RESID 12 (A): CB 17.772 17.772 18.123 -0.351 RESID 12 (A): H 7.904 7.904 7.724 0.180 RESID 13 (I): N 117.322 117.322 118.930 -1.608 RESID 13 (I): CA 64.578 64.578 62.722 1.856 RESID 13 (I): CB 28.903 28.903 36.781 -7.878 RESID 13 (I): H 8.380 8.380 7.823 0.557 RESID 15 (R): CA 59.916 59.916 58.672 1.244 RESID 16 (C): N 116.263 116.263 117.896 -1.633 RESID 16 (C): HA 4.045 4.045 4.317 -0.272 RESID 16 (C): CA 59.784 59.784 61.451 -1.667 RESID 16 (C): CB 28.810 28.810 27.325 1.485 RESID 16 (C): H 7.799 7.799 7.968 -0.169 RESID 17 (S): N 114.606 114.606 116.862 -2.256 RESID 17 (S): HA 4.952 4.952 3.941 1.011 RESID 17 (S): CA 58.171 58.171 61.465 -3.293 RESID 17 (S): CB 60.740 60.740 62.942 -2.202 RESID 17 (S): H 7.830 7.830 7.917 -0.087 RESID 18 (N): N 116.143 116.143 117.752 -1.609 RESID 18 (N): HA 5.008 5.008 4.816 0.192 RESID 18 (N): CA 50.475 50.475 52.129 -1.654 RESID 18 (N): CB 37.289 37.289 38.351 -1.062 RESID 18 (N): H 7.557 7.557 7.655 -0.098 RESID 19 (V): N 121.616 121.616 120.044 1.572 RESID 19 (V): HA 3.499 3.499 4.284 -0.785 RESID 19 (V): CA 59.730 59.730 60.866 -1.136 RESID 19 (V): CB 29.042 29.042 35.168 -6.126 RESID 19 (V): H 7.919 7.919 7.633 0.286 RESID 20 (A): N 129.139 129.139 127.215 1.924 RESID 20 (A): HA 4.795 4.795 4.794 0.001 RESID 20 (A): C 169.500 169.500 178.095 -8.595 RESID 20 (A): CA 49.415 49.415 49.894 -0.479 RESID 20 (A): CB 17.716 17.716 21.073 -3.357 RESID 20 (A): H 8.150 8.150 7.927 0.223 RESID 21 (V): N 120.390 120.390 119.240 1.150 RESID 21 (V): HA 3.767 3.767 3.918 -0.151 RESID 21 (V): CA 63.578 63.578 64.362 -0.784 RESID 21 (V): CB 29.746 29.746 31.790 -2.044 RESID 21 (V): H 8.319 8.319 7.989 0.330 RESID 22 (G): N 108.884 108.884 106.510 2.374 RESID 22 (G): CA 41.968 41.968 44.104 -2.136 RESID 22 (G): H 8.221 8.221 7.316 0.905 RESID 23 (V): N 117.439 117.439 118.060 -0.621 RESID 23 (V): HA 4.238 4.238 4.299 -0.061 RESID 23 (V): CA 59.088 59.088 62.854 -3.766 RESID 23 (V): CB 30.434 30.434 32.574 -2.140 RESID 23 (V): H 8.003 8.003 8.340 -0.337 RESID 24 (G): N 112.616 112.616 108.368 4.248 RESID 24 (G): CA 42.779 42.779 44.842 -2.063 RESID 24 (G): H 8.716 8.716 7.855 0.861 RESID 25 (G): N 108.753 108.753 108.940 -0.187 RESID 25 (G): CA 42.000 42.000 45.661 -3.661 RESID 25 (G): H 8.286 8.286 8.140 0.146 RESID 26 (K): HA 4.376 4.376 4.490 -0.114 RESID 26 (K): CA 53.512 53.512 55.392 -1.879 RESID 27 (S): HA 4.922 4.922 4.381 0.541 RESID 27 (S): CA 56.876 56.876 58.426 -1.550 RESID 27 (S): CB 64.578 64.578 62.471 2.107 RESID 27 (S): H 7.831 7.831 8.718 -0.887 RESID 28 (K): N 122.919 122.919 124.093 -1.174 RESID 28 (K): HA 4.184 4.184 4.549 -0.365 RESID 28 (K): CA 56.539 56.539 55.280 1.259 RESID 28 (K): CB 33.366 33.366 35.796 -2.430 RESID 28 (K): H 8.589 8.589 7.966 0.623 RESID 29 (K): N 120.917 120.917 121.302 -0.385 RESID 29 (K): HA 4.383 4.383 4.438 -0.055 RESID 29 (K): CA 53.535 53.535 55.502 -1.967 RESID 29 (K): CB 32.076 32.076 34.080 -2.004 RESID 29 (K): H 8.471 8.471 8.188 0.283 RESID 30 (F): N 119.366 119.366 119.110 0.256 RESID 30 (F): HA 3.858 3.858 4.663 -0.805 RESID 30 (F): CA 58.172 58.172 57.318 0.854 RESID 30 (F): CB 38.242 38.242 41.092 -2.850 RESID 30 (F): H 8.000 8.000 8.165 -0.165 RESID 31 (G): N 106.991 106.991 105.527 1.464 RESID 31 (G): CA 40.936 40.936 44.763 -3.827 RESID 31 (G): H 8.404 8.404 8.279 0.125 RESID 32 (E): N 120.491 120.491 120.402 0.089 RESID 32 (E): HA 4.112 4.112 3.837 0.275 RESID 32 (E): CA 58.171 58.171 58.527 -0.356 RESID 32 (E): CB 27.306 27.306 29.340 -2.034 RESID 32 (E): H 9.168 9.168 8.718 0.450 RESID 33 (G): N 109.241 109.241 109.268 -0.027 RESID 33 (G): CA 43.591 43.591 46.812 -3.221 RESID 33 (G): H 8.613 8.613 8.509 0.104 RESID 34 (N): N 118.241 118.241 121.214 -2.973 RESID 34 (N): HA 4.038 4.038 4.559 -0.521 RESID 34 (N): CA 54.463 54.463 56.553 -2.090 RESID 34 (N): CB 36.394 36.394 38.362 -1.968 RESID 34 (N): H 7.897 7.897 8.389 -0.492 RESID 35 (F): N 117.116 117.116 120.575 -3.459 RESID 35 (F): HA 4.088 4.088 4.037 0.051 RESID 35 (F): CA 59.312 59.312 61.340 -2.029 RESID 35 (F): CB 35.828 35.828 38.512 -2.684 RESID 35 (F): H 7.180 7.180 8.682 -1.502 RESID 36 (R): N 117.825 117.825 119.328 -1.503 RESID 36 (R): HA 3.572 3.572 3.945 -0.373 RESID 36 (R): CA 58.242 58.242 59.675 -1.433 RESID 36 (R): CB 33.997 33.997 30.089 3.908 RESID 36 (R): H 8.278 8.278 7.891 0.387 RESID 37 (W): N 118.845 118.845 121.405 -2.560 RESID 37 (W): HA 4.134 4.134 4.186 -0.052 RESID 37 (W): CA 58.900 58.900 61.315 -2.415 RESID 37 (W): CB 27.449 27.449 29.253 -1.804 RESID 37 (W): H 8.106 8.106 7.991 0.115 RESID 38 (A): N 119.609 119.609 122.156 -2.547 RESID 38 (A): HA 4.429 4.429 3.626 0.803 RESID 38 (A): CA 52.894 52.894 54.773 -1.879 RESID 38 (A): CB 16.399 16.399 18.358 -1.959 RESID 38 (A): H 8.332 8.332 7.849 0.483 RESID 39 (I): N 114.866 114.866 119.213 -4.347 RESID 39 (I): HA 4.364 4.364 3.481 0.883 RESID 39 (I): CA 55.584 55.584 65.494 -9.910 RESID 39 (I): CB 31.492 31.492 37.575 -6.083 RESID 39 (I): H 8.161 8.161 7.799 0.362 RESID 40 (R): N 120.240 120.240 119.478 0.762 RESID 40 (R): HA 4.066 4.066 3.828 0.238 RESID 40 (R): CA 56.639 56.639 59.571 -2.932 RESID 40 (R): CB 29.809 29.809 30.016 -0.207 RESID 40 (R): H 8.446 8.446 8.271 0.175 RESID 41 (M): HA 4.305 4.305 3.857 0.448 RESID 41 (M): CA 53.585 53.585 58.577 -4.992 RESID 41 (M): CB 29.902 29.902 32.074 -2.172 RESID 42 (A): N 122.782 122.782 120.870 1.912 RESID 42 (A): HA 4.548 4.548 3.890 0.658 RESID 42 (A): CA 52.276 52.276 55.072 -2.796 RESID 42 (A): CB 16.860 16.860 18.145 -1.285 RESID 42 (A): H 8.556 8.556 7.757 0.799 RESID 43 (N): N 119.366 119.366 116.498 2.868 RESID 43 (N): HA 4.694 4.694 4.462 0.232 RESID 43 (N): CA 50.337 50.337 55.603 -5.266 RESID 43 (N): CB 35.691 35.691 38.439 -2.748 RESID 43 (N): H 8.613 8.613 8.322 0.291 RESID 44 (V): N 118.466 118.466 119.563 -1.097 RESID 44 (V): HA 3.899 3.899 3.949 -0.050 RESID 44 (V): CA 63.094 63.094 65.748 -2.654 RESID 44 (V): CB 28.921 28.921 31.982 -3.061 RESID 44 (V): H 8.464 8.464 7.621 0.843 RESID 45 (S): N 113.763 113.763 116.326 -2.563 RESID 45 (S): HA 4.328 4.328 4.197 0.131 RESID 45 (S): CA 58.553 58.553 61.388 -2.835 RESID 45 (S): CB 61.343 61.343 63.466 -2.123 RESID 45 (S): H 7.963 7.963 8.366 -0.403 RESID 46 (T): N 106.729 106.729 110.490 -3.761 RESID 46 (T): HA 4.602 4.602 4.592 0.010 RESID 46 (T): CA 58.026 58.026 60.716 -2.690 RESID 46 (T): CB 67.285 67.285 69.660 -2.375 RESID 46 (T): H 7.560 7.560 7.952 -0.392 RESID 47 (G): N 109.384 109.384 110.462 -1.078 RESID 47 (G): CA 43.809 43.809 45.946 -2.137 RESID 47 (G): H 7.539 7.539 8.037 -0.498 RESID 48 (R): N 120.563 120.563 119.822 0.741 RESID 48 (R): HA 4.353 4.353 3.946 0.407 RESID 48 (R): CA 52.339 52.339 56.528 -4.189 RESID 48 (R): CB 29.760 29.760 29.357 0.403 RESID 48 (R): H 8.220 8.220 7.799 0.421 RESID 49 (E): N 122.874 122.874 118.160 4.714 RESID 49 (E): HA 4.322 4.322 4.476 -0.154 RESID 49 (E): CA 54.134 54.134 54.864 -0.730 RESID 49 (E): CB 29.104 29.104 30.448 -1.344 RESID 49 (E): H 8.661 8.661 7.727 0.934 RESID 50 (P): CA 65.894 65.894 63.515 2.379 RESID 51 (G): N 102.859 102.859 109.001 -6.142 RESID 51 (G): CA 42.077 42.077 44.946 -2.869 RESID 51 (G): H 8.368 8.368 8.289 0.079 RESID 52 (D): N 120.491 120.491 120.284 0.207 RESID 52 (D): HA 4.380 4.380 4.448 -0.068 RESID 52 (D): CA 51.681 51.681 53.887 -2.206 RESID 52 (D): CB 37.801 37.801 42.062 -4.261 RESID 52 (D): H 7.204 7.204 7.596 -0.392 RESID 53 (I): N 127.662 127.662 118.907 8.755 RESID 53 (I): HA 4.530 4.530 4.175 0.355 RESID 53 (I): CA 54.127 54.127 60.445 -6.318 RESID 53 (I): CB 35.495 35.495 37.523 -2.027 RESID 53 (I): H 8.255 8.255 7.807 0.448 RESID 54 (P): HA 4.486 4.486 4.484 0.002 RESID 54 (P): CA 60.119 60.119 62.892 -2.773 RESID 54 (P): CB 28.795 28.795 32.487 -3.692 RESID 55 (E): N 117.116 117.116 116.776 0.340 RESID 55 (E): HA 4.506 4.506 4.388 0.118 RESID 55 (E): CA 54.283 54.283 56.859 -2.576 RESID 55 (E): CB 29.682 29.682 30.698 -1.016 RESID 55 (E): H 8.580 8.580 8.810 -0.230 RESID 56 (T): N 105.122 105.122 115.397 -10.275 RESID 56 (T): HA 4.832 4.832 4.317 0.515 RESID 56 (T): CA 55.381 55.381 62.468 -7.087 RESID 56 (T): CB 70.771 70.771 69.552 1.219 RESID 56 (T): H 7.367 7.367 8.044 -0.677 RESID 57 (L): N 122.564 122.564 127.090 -4.526 RESID 57 (L): HA 4.432 4.432 3.975 0.457 RESID 57 (L): CA 55.409 55.409 58.104 -2.695 RESID 57 (L): CB 37.861 37.861 42.011 -4.150 RESID 57 (L): H 9.222 9.222 8.928 0.294 RESID 58 (D): N 119.366 119.366 117.771 1.595 RESID 58 (D): CA 58.280 58.280 57.531 0.749 RESID 58 (D): CB 37.357 37.357 39.886 -2.529 RESID 58 (D): H 8.570 8.570 8.637 -0.067 RESID 59 (Q): N 118.241 118.241 119.213 -0.972 RESID 59 (Q): HA 4.032 4.032 4.094 -0.062 RESID 59 (Q): CA 55.917 55.917 58.619 -2.702 RESID 59 (Q): CB 26.074 26.074 28.870 -2.796 RESID 59 (Q): H 7.823 7.823 7.638 0.185 RESID 60 (L): N 121.691 121.691 121.776 -0.085 RESID 60 (L): HA 4.079 4.079 3.992 0.087 RESID 60 (L): CA 55.271 55.271 58.341 -3.070 RESID 60 (L): CB 47.637 47.637 41.927 5.710 RESID 60 (L): H 8.187 8.187 8.171 0.016 RESID 61 (R): N 117.960 117.960 118.618 -0.658 RESID 61 (R): HA 4.066 4.066 3.997 0.069 RESID 61 (R): CA 56.182 56.182 59.687 -3.505 RESID 61 (R): CB 28.916 28.916 29.945 -1.029 RESID 61 (R): H 9.133 9.133 8.267 0.866 RESID 62 (L): N 118.408 118.408 120.231 -1.823 RESID 62 (L): HA 4.026 4.026 4.160 -0.134 RESID 62 (L): CA 56.080 56.080 57.735 -1.655 RESID 62 (L): CB 38.364 38.364 41.196 -2.832 RESID 62 (L): H 7.817 7.817 7.975 -0.158 RESID 63 (V): N 119.177 119.177 119.523 -0.346 RESID 63 (V): HA 3.537 3.537 3.602 -0.065 RESID 63 (V): CA 64.501 64.501 66.963 -2.462 RESID 63 (V): CB 28.884 28.884 31.262 -2.378 RESID 63 (V): H 7.368 7.368 7.669 -0.301 RESID 64 (I): N 119.068 119.068 120.548 -1.480 RESID 64 (I): HA 3.540 3.540 3.689 -0.149 RESID 64 (I): CA 64.481 64.481 65.516 -1.035 RESID 64 (I): CB 34.712 34.712 37.784 -3.072 RESID 64 (I): H 8.320 8.320 7.894 0.426 RESID 65 (C): N 119.131 119.131 119.371 -0.240 RESID 65 (C): HA 4.330 4.330 4.071 0.259 RESID 65 (C): CA 60.908 60.908 62.742 -1.834 RESID 65 (C): CB 23.892 23.892 26.320 -2.428 RESID 65 (C): H 9.076 9.076 7.923 1.153 RESID 66 (D): N 120.537 120.537 120.606 -0.069 RESID 66 (D): HA 4.312 4.312 4.389 -0.077 RESID 66 (D): CA 57.764 57.764 57.136 0.628 RESID 66 (D): CB 38.185 38.185 40.697 -2.511 RESID 66 (D): H 8.512 8.512 8.304 0.208 RESID 67 (L): N 119.364 119.364 121.266 -1.902 RESID 67 (L): HA 3.970 3.970 3.971 -0.001 RESID 67 (L): CA 56.986 56.986 58.017 -1.031 RESID 67 (L): CB 32.746 32.746 42.013 -9.267 RESID 67 (L): H 8.971 8.971 7.841 1.130 RESID 69 (E): HA 4.429 4.429 4.038 0.391 RESID 69 (E): CA 55.765 55.765 60.005 -4.240 RESID 69 (E): CB 29.801 29.801 29.628 0.173 RESID 70 (R): N 122.186 122.186 119.885 2.301 RESID 70 (R): HA 4.486 4.486 4.083 0.403 RESID 70 (R): CA 52.533 52.533 59.615 -7.082 RESID 70 (R): CB 30.341 30.341 30.343 -0.002 RESID 70 (R): H 8.345 8.345 7.830 0.515 RESID 71 (R): N 121.616 121.616 118.515 3.101 RESID 71 (R): HA 2.624 2.624 4.063 -1.439 RESID 71 (R): CA 54.179 54.179 59.047 -4.868 RESID 71 (R): CB 30.007 30.007 29.557 0.450 RESID 71 (R): H 8.480 8.480 8.657 -0.177 RESID 73 (K): HA 4.072 4.072 4.023 0.049 RESID 73 (K): CA 55.976 55.976 58.904 -2.928 RESID 73 (K): CB 30.752 30.752 32.405 -1.653 RESID 74 (F): N 115.001 115.001 116.858 -1.857 RESID 74 (F): HA 4.822 4.822 4.336 0.486 RESID 74 (F): CA 55.121 55.121 59.614 -4.493 RESID 74 (F): CB 37.587 37.587 40.490 -2.903 RESID 74 (F): H 8.530 8.530 7.775 0.755 RESID 75 (G): N 110.366 110.366 105.675 4.691 RESID 75 (G): CA 42.004 42.004 44.396 -2.392 RESID 75 (G): H 7.799 7.799 7.550 0.249 RESID 76 (S): N 113.283 113.283 115.295 -2.012 RESID 76 (S): HA 4.523 4.523 4.746 -0.223 RESID 76 (S): CA 54.361 54.361 58.180 -3.819 RESID 76 (S): CB 61.887 61.887 64.770 -2.883 RESID 76 (S): H 8.417 8.417 8.446 -0.029 RESID 77 (S): N 114.950 114.950 119.641 -4.691 RESID 77 (S): HA 4.535 4.535 4.852 -0.317 RESID 77 (S): CA 53.833 53.833 57.702 -3.869 RESID 77 (S): CB 63.488 63.488 64.862 -1.374 RESID 77 (S): H 8.428 8.428 8.520 -0.092 RESID 78 (K): N 122.032 122.032 125.849 -3.817 RESID 78 (K): HA 4.675 4.675 3.984 0.691 RESID 78 (K): CA 54.127 54.127 59.259 -5.132 RESID 78 (K): CB 29.235 29.235 32.367 -3.131 RESID 78 (K): H 9.044 9.044 8.931 0.113 RESID 79 (E): N 118.232 118.232 119.298 -1.066 RESID 79 (E): HA 4.292 4.292 4.140 0.152 RESID 79 (E): CA 58.104 58.104 59.450 -1.346 RESID 79 (E): CB 26.846 26.846 29.750 -2.904 RESID 79 (E): H 8.795 8.795 7.810 0.985 RESID 80 (I): N 120.491 120.491 121.386 -0.895 RESID 80 (I): HA 3.729 3.729 3.734 -0.005 RESID 80 (I): CA 62.466 62.466 66.025 -3.559 RESID 80 (I): CB 36.109 36.109 38.193 -2.084 RESID 80 (I): H 7.892 7.892 8.542 -0.650 RESID 81 (D): N 120.491 120.491 119.426 1.065 RESID 81 (D): HA 4.306 4.306 4.300 0.006 RESID 81 (D): CA 55.374 55.374 58.046 -2.672 RESID 81 (D): CB 37.376 37.376 40.635 -3.259 RESID 81 (D): H 8.424 8.424 8.469 -0.045 RESID 82 (M): N 118.588 118.588 120.300 -1.712 RESID 82 (M): HA 4.610 4.610 4.020 0.590 RESID 82 (M): CA 54.472 54.472 59.005 -4.533 RESID 82 (M): CB 29.557 29.557 32.344 -2.787 RESID 82 (M): H 8.215 8.215 7.826 0.389 RESID 83 (A): N 127.525 127.525 122.404 5.121 RESID 83 (A): HA 4.099 4.099 4.048 0.051 RESID 83 (A): CA 53.908 53.908 54.942 -1.034 RESID 83 (A): CB 14.810 14.810 18.291 -3.481 RESID 83 (A): H 10.165 10.165 7.846 2.319 RESID 84 (I): N 115.968 115.968 118.485 -2.517 RESID 84 (I): HA 3.534 3.534 3.530 0.004 RESID 84 (I): CA 64.377 64.377 65.282 -0.905 RESID 84 (I): CB 35.417 35.417 37.631 -2.214 RESID 84 (I): H 8.437 8.437 7.673 0.764 RESID 85 (V): N 117.106 117.106 119.192 -2.086 RESID 85 (V): HA 4.045 4.045 3.584 0.461 RESID 85 (V): CA 55.925 55.925 66.677 -10.752 RESID 85 (V): CB 29.185 29.185 30.732 -1.547 RESID 85 (V): H 7.835 7.835 7.928 -0.093 RESID 86 (T): N 116.673 116.673 113.957 2.716 RESID 86 (T): HA 4.181 4.181 3.224 0.957 RESID 86 (T): CA 59.627 59.627 65.339 -5.712 RESID 86 (T): CB 65.856 65.856 67.394 -1.538 RESID 86 (T): H 8.254 8.254 7.606 0.648 RESID 87 (L): N 121.447 121.447 122.366 -0.919 RESID 87 (L): HA 4.582 4.582 3.934 0.648 RESID 87 (L): CA 56.856 56.856 57.648 -0.792 RESID 87 (L): CB 31.825 31.825 41.573 -9.748 RESID 87 (L): H 7.913 7.913 7.612 0.301 RESID 88 (K): N 119.505 119.505 120.253 -0.748 RESID 88 (K): HA 4.141 4.141 3.685 0.456 RESID 88 (K): CA 56.070 56.070 59.711 -3.641 RESID 88 (K): CB 29.887 29.887 32.330 -2.443 RESID 88 (K): H 7.970 7.970 7.491 0.479 RESID 89 (V): N 119.366 119.366 118.813 0.553 RESID 89 (V): HA 3.820 3.820 3.710 0.110 RESID 89 (V): CA 56.956 56.956 65.798 -8.842 RESID 89 (V): H 8.082 8.082 7.809 0.273 RESID 90 (F): N 119.366 119.366 120.577 -1.211 RESID 90 (F): HA 4.424 4.424 4.322 0.102 RESID 90 (F): CA 55.151 55.151 60.234 -5.083 RESID 90 (F): CB 35.630 35.630 38.515 -2.885 RESID 90 (F): H 8.104 8.104 7.950 0.154 RESID 91 (A): N 118.916 118.916 121.762 -2.846 RESID 91 (A): HA 4.516 4.516 3.649 0.867 RESID 91 (A): CA 54.412 54.412 54.987 -0.575 RESID 91 (A): CB 15.890 15.890 18.015 -2.125 RESID 91 (A): H 8.187 8.187 7.527 0.660 RESID 92 (V): N 113.741 113.741 118.733 -4.992 RESID 92 (V): HA 3.587 3.587 3.709 -0.122 RESID 92 (V): CA 63.579 63.579 65.090 -1.511 RESID 92 (V): CB 30.792 30.792 30.597 0.195 RESID 92 (V): H 8.196 8.196 8.057 0.139 RESID 93 (A): N 119.366 119.366 120.680 -1.314 RESID 93 (A): HA 4.694 4.694 4.260 0.434 RESID 93 (A): CA 50.281 50.281 54.758 -4.477 RESID 93 (A): CB 16.715 16.715 18.315 -1.600 RESID 93 (A): H 8.564 8.564 8.321 0.243 RESID 94 (G): N 104.958 104.958 107.607 -2.649 RESID 94 (G): CA 43.924 43.924 45.979 -2.055 RESID 94 (G): H 6.940 6.940 7.375 -0.435 RESID 95 (L): N 120.679 120.679 121.225 -0.546 RESID 95 (L): HA 4.005 4.005 4.109 -0.104 RESID 95 (L): CA 54.404 54.404 57.075 -2.671 RESID 95 (L): CB 38.225 38.225 41.052 -2.827 RESID 95 (L): H 7.724 7.724 7.971 -0.247 RESID 96 (L): N 115.261 115.261 116.693 -1.432 RESID 96 (L): HA 4.275 4.275 4.361 -0.086 RESID 96 (L): CA 52.270 52.270 54.568 -2.298 RESID 96 (L): CB 38.686 38.686 42.050 -3.364 RESID 96 (L): H 7.723 7.723 7.749 -0.026 RESID 97 (N): N 112.672 112.672 115.664 -2.992 RESID 97 (N): HA 4.241 4.241 4.446 -0.205 RESID 97 (N): CA 51.200 51.200 54.042 -2.842 RESID 97 (N): CB 34.445 34.445 37.833 -3.388 RESID 97 (N): H 6.694 6.694 7.339 -0.645 RESID 98 (M): N 115.968 115.968 117.587 -1.619 RESID 98 (M): HA 4.614 4.614 4.286 0.328 RESID 98 (M): CA 51.685 51.685 57.008 -5.324 RESID 98 (M): CB 29.808 29.808 33.254 -3.446 RESID 98 (M): H 8.168 8.168 7.655 0.513 RESID 99 (T): N 118.683 118.683 114.476 4.207 RESID 99 (T): HA 4.184 4.184 4.601 -0.417 RESID 99 (T): CA 59.813 59.813 61.154 -1.341 RESID 99 (T): CB 65.438 65.438 67.621 -2.183 RESID 99 (T): H 8.562 8.562 8.252 0.310 RESID 100 (V): HA 4.119 4.119 4.210 -0.091 RESID 100 (V): CA 56.702 56.702 61.522 -4.820 RESID 100 (V): H 8.392 8.392 7.750 0.642 RESID 101 (S): N 121.736 121.736 119.045 2.691 RESID 101 (S): HA 4.645 4.645 5.070 -0.425 RESID 101 (S): CA 56.852 56.852 58.537 -1.685 RESID 101 (S): CB 61.739 61.739 64.647 -2.908 RESID 101 (S): H 8.079 8.079 8.885 -0.806 RESID 102 (T): N 110.147 110.147 109.554 0.593 RESID 102 (T): HA 5.450 5.450 4.954 0.496 RESID 102 (T): CA 56.522 56.522 59.711 -3.189 RESID 102 (T): CB 71.007 71.007 72.424 -1.417 RESID 102 (T): H 7.276 7.276 7.248 0.028 RESID 103 (A): N 124.013 124.013 127.891 -3.878 RESID 103 (A): HA 3.954 3.954 4.036 -0.082 RESID 103 (A): CA 52.278 52.278 55.594 -3.317 RESID 103 (A): CB 15.684 15.684 18.716 -3.032 RESID 103 (A): H 8.433 8.433 8.555 -0.122 RESID 104 (A): N 119.649 119.649 120.056 -0.407 RESID 104 (A): HA 4.286 4.286 4.127 0.159 RESID 104 (A): CA 52.302 52.302 54.379 -2.077 RESID 104 (A): CB 16.520 16.520 18.133 -1.613 RESID 104 (A): H 8.474 8.474 8.239 0.235 RESID 105 (A): N 120.587 120.587 121.183 -0.596 RESID 105 (A): HA 4.264 4.264 4.058 0.206 RESID 105 (A): CA 52.198 52.198 54.828 -2.631 RESID 105 (A): CB 15.745 15.745 18.297 -2.552 RESID 105 (A): H 8.050 8.050 7.729 0.321 RESID 106 (A): N 121.752 121.752 121.329 0.423 RESID 106 (A): HA 3.267 3.267 3.947 -0.680 RESID 106 (A): CA 51.511 51.511 55.312 -3.801 RESID 106 (A): CB 16.048 16.048 18.176 -2.128 RESID 106 (A): H 8.071 8.071 7.858 0.213 RESID 107 (E): N 119.133 119.133 119.520 -0.387 RESID 107 (E): HA 3.859 3.859 3.983 -0.124 RESID 107 (E): CA 57.335 57.335 59.793 -2.458 RESID 107 (E): CB 27.109 27.109 29.684 -2.575 RESID 107 (E): H 8.711 8.711 7.925 0.786 RESID 108 (N): N 118.306 118.306 117.776 0.530 RESID 108 (N): HA 4.601 4.601 4.429 0.172 RESID 108 (N): CA 53.971 53.971 56.561 -2.590 RESID 108 (N): CB 35.452 35.452 38.544 -3.092 RESID 108 (N): H 8.045 8.045 8.491 -0.446 RESID 109 (M): N 120.038 120.038 120.034 0.004 RESID 109 (M): HA 4.305 4.305 4.279 0.026 RESID 109 (M): CA 55.602 55.602 57.592 -1.990 RESID 109 (M): CB 29.771 29.771 32.298 -2.527 RESID 109 (M): H 8.401 8.401 7.889 0.512 RESID 110 (Y): N 121.616 121.616 120.004 1.612 RESID 110 (Y): HA 3.663 3.663 4.164 -0.501 RESID 110 (Y): CA 58.925 58.925 60.740 -1.815 RESID 110 (Y): CB 35.926 35.926 38.330 -2.404 RESID 110 (Y): H 8.651 8.651 8.796 -0.145 RESID 111 (S): N 110.621 110.621 114.006 -3.385 RESID 111 (S): HA 4.540 4.540 4.154 0.386 RESID 111 (S): CA 58.395 58.395 61.132 -2.737 RESID 111 (S): CB 60.600 60.600 63.352 -2.752 RESID 111 (S): H 7.394 7.394 8.183 -0.789 RESID 112 (Q): N 125.643 125.643 121.134 4.509 RESID 112 (Q): HA 4.059 4.059 4.075 -0.016 RESID 112 (Q): CA 56.083 56.083 58.366 -2.283 RESID 112 (Q): CB 25.645 25.645 28.557 -2.912 RESID 112 (Q): H 8.774 8.774 8.014 0.760 RESID 113 (M): N 114.866 114.866 115.957 -1.091 RESID 113 (M): HA 4.275 4.275 4.460 -0.185 RESID 113 (M): CA 53.246 53.246 55.703 -2.457 RESID 113 (M): CB 31.365 31.365 33.664 -2.299 RESID 113 (M): H 8.070 8.070 7.814 0.256 RESID 114 (G): N 107.252 107.252 105.951 1.301 RESID 114 (G): CA 42.960 42.960 45.189 -2.229 RESID 114 (G): H 8.012 8.012 7.774 0.238 RESID 115 (L): N 114.939 114.939 117.841 -2.902 RESID 115 (L): HA 3.875 3.875 4.264 -0.389 RESID 115 (L): CA 53.209 53.209 55.187 -1.978 RESID 115 (L): CB 35.458 35.458 41.755 -6.297 RESID 115 (L): H 7.447 7.447 7.891 -0.444 RESID 116 (D): N 116.423 116.423 119.515 -3.092 RESID 116 (D): HA 4.670 4.670 4.695 -0.025 RESID 116 (D): CA 52.303 52.303 53.959 -1.656 RESID 116 (D): CB 37.319 37.319 42.632 -5.313 RESID 116 (D): H 8.518 8.518 7.565 0.953 RESID 117 (T): N 113.582 113.582 114.432 -0.850 RESID 117 (T): HA 4.194 4.194 4.495 -0.301 RESID 117 (T): CA 58.925 58.925 61.663 -2.737 RESID 117 (T): CB 67.320 67.320 70.583 -3.263 RESID 117 (T): H 7.240 7.240 8.118 -0.878 RESID 118 (R): N 126.068 126.068 122.662 3.406 RESID 118 (R): HA 4.566 4.566 4.160 0.406 RESID 118 (R): CA 52.343 52.343 55.683 -3.340 RESID 118 (R): CB 33.708 33.708 29.564 4.144 RESID 118 (R): H 8.711 8.711 8.650 0.061 RESID 119 (P): HA 2.078 2.078 4.466 -2.388 RESID 119 (P): CA 60.043 60.043 62.760 -2.717 RESID 120 (S): N 116.251 116.251 114.489 1.762 RESID 120 (S): HA 4.385 4.385 4.816 -0.431 RESID 120 (S): CA 55.352 55.352 57.863 -2.511 RESID 120 (S): CB 61.037 61.037 64.740 -3.704 RESID 120 (S): H 8.385 8.385 8.596 -0.211 RESID 121 (M): N 123.171 123.171 121.634 1.537 RESID 121 (M): HA 4.289 4.289 4.684 -0.395 RESID 121 (M): CA 53.282 53.282 55.581 -2.299 RESID 121 (M): CB 30.755 30.755 34.188 -3.433 RESID 121 (M): H 8.297 8.297 8.427 -0.130 RESID 122 (K): HA 4.258 4.258 4.701 -0.443 RESID 122 (K): CA 53.669 53.669 55.515 -1.846 RESID 123 (E): N 122.135 122.135 119.700 2.435 RESID 123 (E): CA 47.903 47.903 56.157 -8.254 RESID 123 (E): CB 30.404 30.404 30.109 0.295 RESID 123 (E): H 8.505 8.505 8.477 0.028 RESID 124 (A): N 125.340 125.340 122.318 3.022 RESID 124 (A): HA 4.331 4.331 4.416 -0.085 RESID 124 (A): CA 49.833 49.833 51.890 -2.057 RESID 124 (A): CB 16.665 16.665 20.287 -3.622 RESID 124 (A): H 8.422 8.422 8.100 0.322 RESID 125 (G): N 108.426 108.426 110.059 -1.633 RESID 125 (G): CA 42.741 42.741 46.196 -3.454 RESID 125 (G): H 8.401 8.401 8.419 -0.018 RESID 126 (G): N 109.792 109.792 109.775 0.017 RESID 126 (G): CA 42.247 42.247 44.581 -2.334 RESID 126 (G): H 8.515 8.515 7.864 0.651 RESID 127 (K): N 120.366 120.366 121.486 -1.120 RESID 127 (K): HA 4.321 4.321 4.679 -0.358 RESID 127 (K): CA 53.544 53.544 55.827 -2.283 RESID 127 (K): CB 30.352 30.352 33.691 -3.338 RESID 127 (K): H 8.244 8.244 8.244 -0.000 RESID 128 (E): N 122.270 122.270 124.700 -2.430 RESID 128 (E): CA 56.044 56.044 55.942 0.102 RESID 128 (E): H 8.559 8.559 8.491 0.068 RESID 129 (E): N 122.282 122.282 121.858 0.424 RESID 129 (E): CA 56.536 56.536 56.320 0.216 RESID 129 (E): CB 30.189 30.189 30.644 -0.455 RESID 129 (E): H 8.027 8.027 8.579 -0.552 RESID 130 (G): N 110.258 110.258 109.481 0.777 RESID 130 (G): CA 41.661 41.661 44.311 -2.650 RESID 130 (G): H 10.190 10.190 8.596 1.594 RESID 132 (P): HA 4.379 4.379 4.340 0.039 RESID 132 (P): CA 60.469 60.469 63.458 -2.989 RESID 132 (P): CB 29.231 29.231 31.384 -2.153 RESID 133 (Q): N 119.932 119.932 121.010 -1.078 RESID 133 (Q): HA 4.319 4.319 4.006 0.313 RESID 133 (Q): CA 53.249 53.249 56.644 -3.395 RESID 133 (Q): CB 29.655 29.655 28.916 0.739 RESID 133 (Q): H 8.478 8.478 8.444 0.034 RESID 134 (A): N 124.828 124.828 121.847 2.981 RESID 134 (A): HA 4.249 4.249 4.652 -0.403 RESID 134 (A): CA 49.692 49.692 51.724 -2.032 RESID 134 (A): CB 16.024 16.024 20.535 -4.511 RESID 134 (A): H 8.263 8.263 8.243 0.020 N HA C CA CB H RESID 4 (G): 4.286 ----- ----- -1.652 ----- -0.166 RESID 5 (A): 2.150 -0.491 ----- -2.380 -4.311 -0.101 RESID 6 (S): -2.730 -0.182 ----- -3.136 -2.854 -0.348 RESID 7 (R): -4.587 ----- ----- 0.419 1.008 -0.357 RESID 8 (D): 0.363 -0.318 ----- -1.347 -14.339 -0.704 RESID 9 (W): -0.400 -0.356 ----- -3.931 -1.870 0.873 RESID 10 (K): -0.845 0.541 ----- -0.834 -4.280 -0.587 RESID 11 (M): 0.617 0.409 ----- -4.405 ----- 0.183 RESID 12 (A): 0.485 0.164 ----- 4.907 -0.351 0.180 RESID 13 (I): -1.608 ----- ----- 1.856 -7.878 0.557 RESID 15 (R): ----- ----- ----- 1.244 ----- ----- RESID 16 (C): -1.633 -0.272 ----- -1.667 1.485 -0.169 RESID 17 (S): -2.256 1.011 ----- -3.293 -2.202 -0.087 RESID 18 (N): -1.609 0.192 ----- -1.654 -1.062 -0.098 RESID 19 (V): 1.572 -0.785 ----- -1.136 -6.126 0.286 RESID 20 (A): 1.924 0.001 -8.595 -0.479 -3.357 0.223 RESID 21 (V): 1.150 -0.151 ----- -0.784 -2.044 0.330 RESID 22 (G): 2.374 ----- ----- -2.136 ----- 0.905 RESID 23 (V): -0.621 -0.061 ----- -3.766 -2.140 -0.337 RESID 24 (G): 4.248 ----- ----- -2.063 ----- 0.861 RESID 25 (G): -0.187 ----- ----- -3.661 ----- 0.146 RESID 26 (K): ----- -0.114 ----- -1.879 ----- ----- RESID 27 (S): ----- 0.541 ----- -1.550 2.107 -0.887 RESID 28 (K): -1.174 -0.365 ----- 1.259 -2.430 0.623 RESID 29 (K): -0.385 -0.055 ----- -1.967 -2.004 0.283 RESID 30 (F): 0.256 -0.805 ----- 0.854 -2.850 -0.165 RESID 31 (G): 1.464 ----- ----- -3.827 ----- 0.125 RESID 32 (E): 0.089 0.275 ----- -0.356 -2.034 0.450 RESID 33 (G): -0.027 ----- ----- -3.221 ----- 0.104 RESID 34 (N): -2.973 -0.521 ----- -2.090 -1.968 -0.492 RESID 35 (F): -3.459 0.051 ----- -2.029 -2.684 -1.502 RESID 36 (R): -1.503 -0.373 ----- -1.433 3.908 0.387 RESID 37 (W): -2.560 -0.052 ----- -2.415 -1.804 0.115 RESID 38 (A): -2.547 0.803 ----- -1.879 -1.959 0.483 RESID 39 (I): -4.347 0.883 ----- -9.910 -6.083 0.362 RESID 40 (R): 0.762 0.238 ----- -2.932 -0.207 0.175 RESID 41 (M): ----- 0.448 ----- -4.992 -2.172 ----- RESID 42 (A): 1.912 0.658 ----- -2.796 -1.285 0.799 RESID 43 (N): 2.868 0.232 ----- -5.266 -2.748 0.291 RESID 44 (V): -1.097 -0.050 ----- -2.654 -3.061 0.843 RESID 45 (S): -2.563 0.131 ----- -2.835 -2.123 -0.403 RESID 46 (T): -3.761 0.010 ----- -2.690 -2.375 -0.392 RESID 47 (G): -1.078 ----- ----- -2.137 ----- -0.498 RESID 48 (R): 0.741 0.407 ----- -4.189 0.403 0.421 RESID 49 (E): 4.714 -0.154 ----- -0.730 -1.344 0.934 RESID 50 (P): ----- ----- ----- 2.379 ----- ----- RESID 51 (G): -6.142 ----- ----- -2.869 ----- 0.079 RESID 52 (D): 0.207 -0.068 ----- -2.206 -4.261 -0.392 RESID 53 (I): 8.755 0.355 ----- -6.318 -2.027 0.448 RESID 54 (P): ----- 0.002 ----- -2.773 -3.692 ----- RESID 55 (E): 0.340 0.118 ----- -2.576 -1.016 -0.230 RESID 56 (T): -10.275 0.515 ----- -7.087 1.219 -0.677 RESID 57 (L): -4.526 0.457 ----- -2.695 -4.150 0.294 RESID 58 (D): 1.595 ----- ----- 0.749 -2.529 -0.067 RESID 59 (Q): -0.972 -0.062 ----- -2.702 -2.796 0.185 RESID 60 (L): -0.085 0.087 ----- -3.070 5.710 0.016 RESID 61 (R): -0.658 0.069 ----- -3.505 -1.029 0.866 RESID 62 (L): -1.823 -0.134 ----- -1.655 -2.832 -0.158 RESID 63 (V): -0.346 -0.065 ----- -2.462 -2.378 -0.301 RESID 64 (I): -1.480 -0.149 ----- -1.035 -3.072 0.426 RESID 65 (C): -0.240 0.259 ----- -1.834 -2.428 1.153 RESID 66 (D): -0.069 -0.077 ----- 0.628 -2.511 0.208 RESID 67 (L): -1.902 -0.001 ----- -1.031 -9.267 1.130 RESID 69 (E): ----- 0.391 ----- -4.240 0.173 ----- RESID 70 (R): 2.301 0.403 ----- -7.082 -0.002 0.515 RESID 71 (R): 3.101 -1.439 ----- -4.868 0.450 -0.177 RESID 73 (K): ----- 0.049 ----- -2.928 -1.653 ----- RESID 74 (F): -1.857 0.486 ----- -4.493 -2.903 0.755 RESID 75 (G): 4.691 ----- ----- -2.392 ----- 0.249 RESID 76 (S): -2.012 -0.223 ----- -3.819 -2.883 -0.029 RESID 77 (S): -4.691 -0.317 ----- -3.869 -1.374 -0.092 RESID 78 (K): -3.817 0.691 ----- -5.132 -3.131 0.113 RESID 79 (E): -1.066 0.152 ----- -1.346 -2.904 0.985 RESID 80 (I): -0.895 -0.005 ----- -3.559 -2.084 -0.650 RESID 81 (D): 1.065 0.006 ----- -2.672 -3.259 -0.045 RESID 82 (M): -1.712 0.590 ----- -4.533 -2.787 0.389 RESID 83 (A): 5.121 0.051 ----- -1.034 -3.481 2.319 RESID 84 (I): -2.517 0.004 ----- -0.905 -2.214 0.764 RESID 85 (V): -2.086 0.461 ----- -10.752 -1.547 -0.093 RESID 86 (T): 2.716 0.957 ----- -5.712 -1.538 0.648 RESID 87 (L): -0.919 0.648 ----- -0.792 -9.748 0.301 RESID 88 (K): -0.748 0.456 ----- -3.641 -2.443 0.479 RESID 89 (V): 0.553 0.110 ----- -8.842 ----- 0.273 RESID 90 (F): -1.211 0.102 ----- -5.083 -2.885 0.154 RESID 91 (A): -2.846 0.867 ----- -0.575 -2.125 0.660 RESID 92 (V): -4.992 -0.122 ----- -1.511 0.195 0.139 RESID 93 (A): -1.314 0.434 ----- -4.477 -1.600 0.243 RESID 94 (G): -2.649 ----- ----- -2.055 ----- -0.435 RESID 95 (L): -0.546 -0.104 ----- -2.671 -2.827 -0.247 RESID 96 (L): -1.432 -0.086 ----- -2.298 -3.364 -0.026 RESID 97 (N): -2.992 -0.205 ----- -2.842 -3.388 -0.645 RESID 98 (M): -1.619 0.328 ----- -5.324 -3.446 0.513 RESID 99 (T): 4.207 -0.417 ----- -1.341 -2.183 0.310 RESID 100 (V): ----- -0.091 ----- -4.820 ----- 0.642 RESID 101 (S): 2.691 -0.425 ----- -1.685 -2.908 -0.806 RESID 102 (T): 0.593 0.496 ----- -3.189 -1.417 0.028 RESID 103 (A): -3.878 -0.082 ----- -3.317 -3.032 -0.122 RESID 104 (A): -0.407 0.159 ----- -2.077 -1.613 0.235 RESID 105 (A): -0.596 0.206 ----- -2.631 -2.552 0.321 RESID 106 (A): 0.423 -0.680 ----- -3.801 -2.128 0.213 RESID 107 (E): -0.387 -0.124 ----- -2.458 -2.575 0.786 RESID 108 (N): 0.530 0.172 ----- -2.590 -3.092 -0.446 RESID 109 (M): 0.004 0.026 ----- -1.990 -2.527 0.512 RESID 110 (Y): 1.612 -0.501 ----- -1.815 -2.404 -0.145 RESID 111 (S): -3.385 0.386 ----- -2.737 -2.752 -0.789 RESID 112 (Q): 4.509 -0.016 ----- -2.283 -2.912 0.760 RESID 113 (M): -1.091 -0.185 ----- -2.457 -2.299 0.256 RESID 114 (G): 1.301 ----- ----- -2.229 ----- 0.238 RESID 115 (L): -2.902 -0.389 ----- -1.978 -6.297 -0.444 RESID 116 (D): -3.092 -0.025 ----- -1.656 -5.313 0.953 RESID 117 (T): -0.850 -0.301 ----- -2.737 -3.263 -0.878 RESID 118 (R): 3.406 0.406 ----- -3.340 4.144 0.061 RESID 119 (P): ----- -2.388 ----- -2.717 ----- ----- RESID 120 (S): 1.762 -0.431 ----- -2.511 -3.704 -0.211 RESID 121 (M): 1.537 -0.395 ----- -2.299 -3.433 -0.130 RESID 122 (K): ----- -0.443 ----- -1.846 ----- ----- RESID 123 (E): 2.435 ----- ----- -8.254 0.295 0.028 RESID 124 (A): 3.022 -0.085 ----- -2.057 -3.622 0.322 RESID 125 (G): -1.633 ----- ----- -3.454 ----- -0.018 RESID 126 (G): 0.017 ----- ----- -2.334 ----- 0.651 RESID 127 (K): -1.120 -0.358 ----- -2.283 -3.338 -0.000 RESID 128 (E): -2.430 ----- ----- 0.102 ----- 0.068 RESID 129 (E): 0.424 ----- ----- 0.216 -0.455 -0.552 RESID 130 (G): 0.777 ----- ----- -2.650 ----- 1.594 RESID 132 (P): ----- 0.039 ----- -2.989 -2.153 ----- RESID 133 (Q): -1.078 0.313 ----- -3.395 0.739 0.034 RESID 134 (A): 2.981 -0.403 ----- -2.032 -4.511 0.020 DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 116 Average Difference: 0.381 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 106 Average Difference: -0.023 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 8.595 ppm Count: 1 Average Difference: 8.595 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.363 ppm Count: 128 Average Difference: 2.598 +/- 2.145 ppm DATA CS_STAT_INFO CB RMS: 3.453 ppm Count: 105 Average Difference: 2.393 +/- 2.502 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 118 Average Difference: -0.143 +/- 0.540 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 119.645 -0.279 RESID 3 (N): HA 4.583 4.583 4.412 0.171 RESID 3 (N): CA 51.391 51.391 53.583 -2.192 RESID 3 (N): CB 35.712 35.712 37.563 -1.851 RESID 3 (N): H 8.596 8.596 8.369 0.227 RESID 4 (G): N 112.829 112.829 108.544 4.285 RESID 4 (G): CA 42.702 42.702 45.092 -2.389 RESID 4 (G): H 8.073 8.073 8.128 -0.055 RESID 5 (A): N 123.630 123.630 124.735 -1.105 RESID 5 (A): HA 4.403 4.403 4.113 0.290 RESID 5 (A): CA 49.640 49.640 52.242 -2.602 RESID 5 (A): CB 16.414 16.414 19.024 -2.610 RESID 5 (A): H 8.008 8.008 8.187 -0.179 RESID 6 (S): N 114.866 114.866 118.834 -3.968 RESID 6 (S): HA 4.270 4.270 4.623 -0.353 RESID 6 (S): CA 56.023 56.023 57.810 -1.788 RESID 6 (S): CB 60.936 60.936 63.397 -2.461 RESID 6 (S): H 8.293 8.293 8.538 -0.245 RESID 7 (R): N 119.250 119.250 126.834 -7.584 RESID 7 (R): CA 59.506 59.506 60.508 -1.002 RESID 7 (R): CB 30.422 30.422 30.312 0.110 RESID 7 (R): H 8.305 8.305 8.271 0.034 RESID 8 (D): N 119.662 119.662 119.563 0.099 RESID 8 (D): HA 4.153 4.153 4.395 -0.242 RESID 8 (D): CA 56.554 56.554 58.168 -1.614 RESID 8 (D): CB 26.501 26.501 40.034 -13.533 RESID 8 (D): H 7.915 7.915 8.667 -0.752 RESID 9 (W): N 121.861 121.861 121.647 0.214 RESID 9 (W): HA 4.116 4.116 4.490 -0.374 RESID 9 (W): CA 55.962 55.962 59.975 -4.013 RESID 9 (W): CB 28.022 28.022 29.802 -1.780 RESID 9 (W): H 8.222 8.222 7.912 0.310 RESID 10 (K): N 118.681 118.681 118.853 -0.172 RESID 10 (K): HA 4.282 4.282 4.085 0.197 RESID 10 (K): CA 58.899 58.899 59.373 -0.474 RESID 10 (K): CB 28.039 28.039 32.000 -3.961 RESID 10 (K): H 8.003 8.003 8.521 -0.518 RESID 11 (M): N 119.366 119.366 118.234 1.132 RESID 11 (M): HA 4.559 4.559 4.268 0.291 RESID 11 (M): CA 53.485 53.485 58.449 -4.964 RESID 11 (M): H 8.041 8.041 8.429 -0.388 RESID 12 (A): N 122.650 122.650 123.028 -0.378 RESID 12 (A): HA 4.209 4.209 4.032 0.177 RESID 12 (A): CA 59.799 59.799 54.961 4.838 RESID 12 (A): CB 17.772 17.772 18.175 -0.403 RESID 12 (A): H 7.904 7.904 7.788 0.116 RESID 13 (I): N 117.322 117.322 118.652 -1.330 RESID 13 (I): CA 64.578 64.578 63.502 1.076 RESID 13 (I): CB 28.903 28.903 36.678 -7.775 RESID 13 (I): H 8.380 8.380 7.792 0.588 RESID 15 (R): CA 59.916 59.916 58.787 1.129 RESID 16 (C): N 116.263 116.263 119.603 -3.340 RESID 16 (C): HA 4.045 4.045 4.233 -0.188 RESID 16 (C): CA 59.784 59.784 61.539 -1.755 RESID 16 (C): CB 28.810 28.810 26.943 1.867 RESID 16 (C): H 7.799 7.799 8.103 -0.304 RESID 17 (S): N 114.606 114.606 116.027 -1.421 RESID 17 (S): HA 4.952 4.952 4.489 0.463 RESID 17 (S): CA 58.171 58.171 61.443 -3.272 RESID 17 (S): CB 60.740 60.740 63.034 -2.294 RESID 17 (S): H 7.830 7.830 7.943 -0.113 RESID 18 (N): N 116.143 116.143 119.112 -2.969 RESID 18 (N): HA 5.008 5.008 4.820 0.188 RESID 18 (N): CA 50.475 50.475 53.090 -2.615 RESID 18 (N): CB 37.289 37.289 39.141 -1.852 RESID 18 (N): H 7.557 7.557 7.700 -0.143 RESID 19 (V): N 121.616 121.616 118.223 3.393 RESID 19 (V): HA 3.499 3.499 4.285 -0.786 RESID 19 (V): CA 59.730 59.730 60.551 -0.821 RESID 19 (V): CB 29.042 29.042 34.723 -5.681 RESID 19 (V): H 7.919 7.919 7.721 0.198 RESID 20 (A): N 129.139 129.139 128.052 1.087 RESID 20 (A): HA 4.795 4.795 4.725 0.070 RESID 20 (A): C 169.500 169.500 178.260 -8.760 RESID 20 (A): CA 49.415 49.415 50.718 -1.303 RESID 20 (A): CB 17.716 17.716 20.239 -2.523 RESID 20 (A): H 8.150 8.150 8.194 -0.044 RESID 21 (V): N 120.390 120.390 121.964 -1.574 RESID 21 (V): HA 3.767 3.767 3.839 -0.072 RESID 21 (V): CA 63.578 63.578 64.360 -0.782 RESID 21 (V): CB 29.746 29.746 31.188 -1.442 RESID 21 (V): H 8.319 8.319 8.021 0.298 RESID 22 (G): N 108.884 108.884 104.965 3.919 RESID 22 (G): CA 41.968 41.968 44.028 -2.060 RESID 22 (G): H 8.221 8.221 7.276 0.945 RESID 23 (V): N 117.439 117.439 117.796 -0.357 RESID 23 (V): HA 4.238 4.238 4.134 0.104 RESID 23 (V): CA 59.088 59.088 63.717 -4.629 RESID 23 (V): CB 30.434 30.434 32.207 -1.773 RESID 23 (V): H 8.003 8.003 8.601 -0.598 RESID 24 (G): N 112.616 112.616 106.903 5.713 RESID 24 (G): CA 42.779 42.779 44.918 -2.139 RESID 24 (G): H 8.716 8.716 7.897 0.819 RESID 25 (G): N 108.753 108.753 108.124 0.629 RESID 25 (G): CA 42.000 42.000 44.469 -2.469 RESID 25 (G): H 8.286 8.286 7.895 0.391 RESID 26 (K): HA 4.376 4.376 4.009 0.367 RESID 26 (K): CA 53.512 53.512 56.769 -3.257 RESID 27 (S): HA 4.922 4.922 4.482 0.440 RESID 27 (S): CA 56.876 56.876 58.103 -1.227 RESID 27 (S): CB 64.578 64.578 62.097 2.481 RESID 27 (S): H 7.831 7.831 8.420 -0.589 RESID 28 (K): N 122.919 122.919 122.758 0.161 RESID 28 (K): HA 4.184 4.184 4.516 -0.332 RESID 28 (K): CA 56.539 56.539 55.517 1.022 RESID 28 (K): CB 33.366 33.366 36.251 -2.885 RESID 28 (K): H 8.589 8.589 7.763 0.826 RESID 29 (K): N 120.917 120.917 121.580 -0.663 RESID 29 (K): HA 4.383 4.383 5.088 -0.705 RESID 29 (K): CA 53.535 53.535 55.753 -2.218 RESID 29 (K): CB 32.076 32.076 33.558 -1.482 RESID 29 (K): H 8.471 8.471 8.205 0.266 RESID 30 (F): N 119.366 119.366 121.469 -2.103 RESID 30 (F): HA 3.858 3.858 4.449 -0.591 RESID 30 (F): CA 58.172 58.172 58.586 -0.414 RESID 30 (F): CB 38.242 38.242 40.657 -2.415 RESID 30 (F): H 8.000 8.000 8.364 -0.364 RESID 31 (G): N 106.991 106.991 105.330 1.661 RESID 31 (G): CA 40.936 40.936 44.121 -3.185 RESID 31 (G): H 8.404 8.404 7.474 0.930 RESID 32 (E): N 120.491 120.491 120.843 -0.352 RESID 32 (E): HA 4.112 4.112 4.043 0.069 RESID 32 (E): CA 58.171 58.171 59.660 -1.489 RESID 32 (E): CB 27.306 27.306 29.501 -2.195 RESID 32 (E): H 9.168 9.168 8.837 0.331 RESID 33 (G): N 109.241 109.241 107.433 1.808 RESID 33 (G): CA 43.591 43.591 47.112 -3.521 RESID 33 (G): H 8.613 8.613 8.537 0.076 RESID 34 (N): N 118.241 118.241 120.405 -2.164 RESID 34 (N): HA 4.038 4.038 4.453 -0.415 RESID 34 (N): CA 54.463 54.463 56.241 -1.778 RESID 34 (N): CB 36.394 36.394 38.226 -1.832 RESID 34 (N): H 7.897 7.897 8.007 -0.110 RESID 35 (F): N 117.116 117.116 118.854 -1.738 RESID 35 (F): HA 4.088 4.088 4.121 -0.033 RESID 35 (F): CA 59.312 59.312 60.241 -0.929 RESID 35 (F): CB 35.828 35.828 37.434 -1.605 RESID 35 (F): H 7.180 7.180 7.397 -0.217 RESID 36 (R): N 117.825 117.825 119.121 -1.296 RESID 36 (R): HA 3.572 3.572 4.024 -0.452 RESID 36 (R): CA 58.242 58.242 59.826 -1.584 RESID 36 (R): CB 33.997 33.997 29.728 4.269 RESID 36 (R): H 8.278 8.278 8.157 0.121 RESID 37 (W): N 118.845 118.845 121.498 -2.653 RESID 37 (W): HA 4.134 4.134 4.234 -0.100 RESID 37 (W): CA 58.900 58.900 61.180 -2.280 RESID 37 (W): CB 27.449 27.449 29.285 -1.836 RESID 37 (W): H 8.106 8.106 8.029 0.077 RESID 38 (A): N 119.609 119.609 122.938 -3.329 RESID 38 (A): HA 4.429 4.429 3.778 0.651 RESID 38 (A): CA 52.894 52.894 54.895 -2.001 RESID 38 (A): CB 16.399 16.399 18.655 -2.256 RESID 38 (A): H 8.332 8.332 7.998 0.334 RESID 39 (I): N 114.866 114.866 119.878 -5.012 RESID 39 (I): HA 4.364 4.364 3.551 0.813 RESID 39 (I): CA 55.584 55.584 66.004 -10.420 RESID 39 (I): CB 31.492 31.492 37.755 -6.263 RESID 39 (I): H 8.161 8.161 8.365 -0.204 RESID 40 (R): N 120.240 120.240 119.068 1.172 RESID 40 (R): HA 4.066 4.066 3.748 0.318 RESID 40 (R): CA 56.639 56.639 59.903 -3.264 RESID 40 (R): CB 29.809 29.809 30.062 -0.253 RESID 40 (R): H 8.446 8.446 8.294 0.152 RESID 41 (M): HA 4.305 4.305 3.891 0.414 RESID 41 (M): CA 53.585 53.585 58.299 -4.714 RESID 41 (M): CB 29.902 29.902 31.732 -1.830 RESID 42 (A): N 122.782 122.782 121.239 1.543 RESID 42 (A): HA 4.548 4.548 3.900 0.648 RESID 42 (A): CA 52.276 52.276 55.122 -2.846 RESID 42 (A): CB 16.860 16.860 18.265 -1.405 RESID 42 (A): H 8.556 8.556 7.947 0.609 RESID 43 (N): N 119.366 119.366 116.964 2.402 RESID 43 (N): HA 4.694 4.694 4.447 0.247 RESID 43 (N): CA 50.337 50.337 56.383 -6.045 RESID 43 (N): CB 35.691 35.691 38.564 -2.873 RESID 43 (N): H 8.613 8.613 8.200 0.413 RESID 44 (V): N 118.466 118.466 119.095 -0.629 RESID 44 (V): HA 3.899 3.899 3.817 0.082 RESID 44 (V): CA 63.094 63.094 65.975 -2.881 RESID 44 (V): CB 28.921 28.921 31.194 -2.272 RESID 44 (V): H 8.464 8.464 7.748 0.716 RESID 45 (S): N 113.763 113.763 115.188 -1.425 RESID 45 (S): HA 4.328 4.328 4.092 0.236 RESID 45 (S): CA 58.553 58.553 61.455 -2.902 RESID 45 (S): CB 61.343 61.343 63.501 -2.158 RESID 45 (S): H 7.963 7.963 7.952 0.011 RESID 46 (T): N 106.729 106.729 110.079 -3.350 RESID 46 (T): HA 4.602 4.602 4.524 0.078 RESID 46 (T): CA 58.026 58.026 60.947 -2.921 RESID 46 (T): CB 67.285 67.285 68.990 -1.705 RESID 46 (T): H 7.560 7.560 7.870 -0.310 RESID 47 (G): N 109.384 109.384 110.543 -1.159 RESID 47 (G): CA 43.809 43.809 45.826 -2.017 RESID 47 (G): H 7.539 7.539 7.914 -0.375 RESID 48 (R): N 120.563 120.563 120.405 0.158 RESID 48 (R): HA 4.353 4.353 3.903 0.450 RESID 48 (R): CA 52.339 52.339 56.961 -4.622 RESID 48 (R): CB 29.760 29.760 29.178 0.582 RESID 48 (R): H 8.220 8.220 7.816 0.404 RESID 49 (E): N 122.874 122.874 116.910 5.964 RESID 49 (E): HA 4.322 4.322 4.523 -0.201 RESID 49 (E): CA 54.134 54.134 54.554 -0.420 RESID 49 (E): CB 29.104 29.104 31.875 -2.771 RESID 49 (E): H 8.661 8.661 7.915 0.746 RESID 50 (P): CA 65.894 65.894 63.874 2.019 RESID 51 (G): N 102.859 102.859 108.904 -6.045 RESID 51 (G): CA 42.077 42.077 45.060 -2.983 RESID 51 (G): H 8.368 8.368 8.289 0.079 RESID 52 (D): N 120.491 120.491 122.138 -1.647 RESID 52 (D): HA 4.380 4.380 4.646 -0.266 RESID 52 (D): CA 51.681 51.681 53.889 -2.208 RESID 52 (D): CB 37.801 37.801 41.849 -4.048 RESID 52 (D): H 7.204 7.204 7.837 -0.633 RESID 53 (I): N 127.662 127.662 120.760 6.902 RESID 53 (I): HA 4.530 4.530 4.530 -0.000 RESID 53 (I): CA 54.127 54.127 58.712 -4.585 RESID 53 (I): CB 35.495 35.495 38.474 -2.979 RESID 53 (I): H 8.255 8.255 7.692 0.563 RESID 54 (P): HA 4.486 4.486 4.480 0.006 RESID 54 (P): CA 60.119 60.119 62.626 -2.507 RESID 54 (P): CB 28.795 28.795 32.348 -3.553 RESID 55 (E): N 117.116 117.116 121.088 -3.972 RESID 55 (E): HA 4.506 4.506 4.461 0.045 RESID 55 (E): CA 54.283 54.283 55.701 -1.418 RESID 55 (E): CB 29.682 29.682 28.377 1.305 RESID 55 (E): H 8.580 8.580 8.538 0.042 RESID 56 (T): N 105.122 105.122 111.937 -6.815 RESID 56 (T): HA 4.832 4.832 4.540 0.292 RESID 56 (T): CA 55.381 55.381 61.245 -5.864 RESID 56 (T): CB 70.771 70.771 72.051 -1.280 RESID 56 (T): H 7.367 7.367 7.572 -0.205 RESID 57 (L): N 122.564 122.564 125.712 -3.148 RESID 57 (L): HA 4.432 4.432 4.009 0.423 RESID 57 (L): CA 55.409 55.409 58.029 -2.620 RESID 57 (L): CB 37.861 37.861 41.388 -3.527 RESID 57 (L): H 9.222 9.222 8.878 0.344 RESID 58 (D): N 119.366 119.366 118.637 0.729 RESID 58 (D): CA 58.280 58.280 57.221 1.059 RESID 58 (D): CB 37.357 37.357 40.520 -3.163 RESID 58 (D): H 8.570 8.570 8.567 0.003 RESID 59 (Q): N 118.241 118.241 119.319 -1.078 RESID 59 (Q): HA 4.032 4.032 4.102 -0.070 RESID 59 (Q): CA 55.917 55.917 58.698 -2.781 RESID 59 (Q): CB 26.074 26.074 28.883 -2.809 RESID 59 (Q): H 7.823 7.823 7.617 0.206 RESID 60 (L): N 121.691 121.691 121.993 -0.302 RESID 60 (L): HA 4.079 4.079 3.932 0.147 RESID 60 (L): CA 55.271 55.271 58.704 -3.433 RESID 60 (L): CB 47.637 47.637 41.878 5.759 RESID 60 (L): H 8.187 8.187 8.333 -0.146 RESID 61 (R): N 117.960 117.960 119.001 -1.041 RESID 61 (R): HA 4.066 4.066 4.100 -0.034 RESID 61 (R): CA 56.182 56.182 59.567 -3.385 RESID 61 (R): CB 28.916 28.916 30.132 -1.216 RESID 61 (R): H 9.133 9.133 8.154 0.979 RESID 62 (L): N 118.408 118.408 119.987 -1.579 RESID 62 (L): HA 4.026 4.026 4.158 -0.132 RESID 62 (L): CA 56.080 56.080 57.393 -1.313 RESID 62 (L): CB 38.364 38.364 41.247 -2.883 RESID 62 (L): H 7.817 7.817 7.797 0.020 RESID 63 (V): N 119.177 119.177 119.572 -0.395 RESID 63 (V): HA 3.537 3.537 3.625 -0.088 RESID 63 (V): CA 64.501 64.501 67.360 -2.859 RESID 63 (V): CB 28.884 28.884 31.190 -2.306 RESID 63 (V): H 7.368 7.368 8.352 -0.984 RESID 64 (I): N 119.068 119.068 120.081 -1.013 RESID 64 (I): HA 3.540 3.540 3.642 -0.102 RESID 64 (I): CA 64.481 64.481 65.871 -1.389 RESID 64 (I): CB 34.712 34.712 37.730 -3.018 RESID 64 (I): H 8.320 8.320 7.786 0.534 RESID 65 (C): N 119.131 119.131 119.085 0.046 RESID 65 (C): HA 4.330 4.330 4.087 0.243 RESID 65 (C): CA 60.908 60.908 62.897 -1.989 RESID 65 (C): CB 23.892 23.892 27.556 -3.664 RESID 65 (C): H 9.076 9.076 7.931 1.145 RESID 66 (D): N 120.537 120.537 121.199 -0.662 RESID 66 (D): HA 4.312 4.312 4.411 -0.099 RESID 66 (D): CA 57.764 57.764 57.176 0.588 RESID 66 (D): CB 38.185 38.185 40.815 -2.630 RESID 66 (D): H 8.512 8.512 8.462 0.050 RESID 67 (L): N 119.364 119.364 120.974 -1.610 RESID 67 (L): HA 3.970 3.970 3.940 0.030 RESID 67 (L): CA 56.986 56.986 57.919 -0.933 RESID 67 (L): CB 32.746 32.746 41.971 -9.225 RESID 67 (L): H 8.971 8.971 8.123 0.848 RESID 69 (E): HA 4.429 4.429 4.042 0.387 RESID 69 (E): CA 55.765 55.765 59.528 -3.763 RESID 69 (E): CB 29.801 29.801 29.389 0.412 RESID 70 (R): N 122.186 122.186 119.465 2.721 RESID 70 (R): HA 4.486 4.486 4.065 0.421 RESID 70 (R): CA 52.533 52.533 59.475 -6.942 RESID 70 (R): CB 30.341 30.341 30.298 0.043 RESID 70 (R): H 8.345 8.345 8.164 0.181 RESID 71 (R): N 121.616 121.616 118.388 3.228 RESID 71 (R): HA 2.624 2.624 4.057 -1.433 RESID 71 (R): CA 54.179 54.179 58.672 -4.493 RESID 71 (R): CB 30.007 30.007 29.532 0.475 RESID 71 (R): H 8.480 8.480 8.286 0.194 RESID 73 (K): HA 4.072 4.072 4.046 0.026 RESID 73 (K): CA 55.976 55.976 58.940 -2.964 RESID 73 (K): CB 30.752 30.752 32.408 -1.656 RESID 74 (F): N 115.001 115.001 118.038 -3.037 RESID 74 (F): HA 4.822 4.822 4.301 0.521 RESID 74 (F): CA 55.121 55.121 59.141 -4.020 RESID 74 (F): CB 37.587 37.587 40.633 -3.046 RESID 74 (F): H 8.530 8.530 7.764 0.766 RESID 75 (G): N 110.366 110.366 105.666 4.700 RESID 75 (G): CA 42.004 42.004 44.411 -2.407 RESID 75 (G): H 7.799 7.799 7.521 0.278 RESID 76 (S): N 113.283 113.283 113.581 -0.298 RESID 76 (S): HA 4.523 4.523 4.975 -0.452 RESID 76 (S): CA 54.361 54.361 57.666 -3.305 RESID 76 (S): CB 61.887 61.887 64.438 -2.551 RESID 76 (S): H 8.417 8.417 8.418 -0.001 RESID 77 (S): N 114.950 114.950 118.151 -3.201 RESID 77 (S): HA 4.535 4.535 4.683 -0.148 RESID 77 (S): CA 53.833 53.833 56.928 -3.095 RESID 77 (S): CB 63.488 63.488 65.398 -1.910 RESID 77 (S): H 8.428 8.428 8.192 0.236 RESID 78 (K): N 122.032 122.032 124.720 -2.688 RESID 78 (K): HA 4.675 4.675 4.037 0.638 RESID 78 (K): CA 54.127 54.127 59.263 -5.136 RESID 78 (K): CB 29.235 29.235 32.254 -3.019 RESID 78 (K): H 9.044 9.044 8.983 0.061 RESID 79 (E): N 118.232 118.232 119.105 -0.873 RESID 79 (E): HA 4.292 4.292 4.349 -0.057 RESID 79 (E): CA 58.104 58.104 60.035 -1.931 RESID 79 (E): CB 26.846 26.846 29.533 -2.687 RESID 79 (E): H 8.795 8.795 8.065 0.730 RESID 80 (I): N 120.491 120.491 120.724 -0.233 RESID 80 (I): HA 3.729 3.729 3.729 0.000 RESID 80 (I): CA 62.466 62.466 65.745 -3.279 RESID 80 (I): CB 36.109 36.109 37.947 -1.839 RESID 80 (I): H 7.892 7.892 7.846 0.046 RESID 81 (D): N 120.491 120.491 120.005 0.486 RESID 81 (D): HA 4.306 4.306 4.356 -0.050 RESID 81 (D): CA 55.374 55.374 57.420 -2.046 RESID 81 (D): CB 37.376 37.376 40.857 -3.481 RESID 81 (D): H 8.424 8.424 8.434 -0.010 RESID 82 (M): N 118.588 118.588 119.673 -1.085 RESID 82 (M): HA 4.610 4.610 4.177 0.433 RESID 82 (M): CA 54.472 54.472 59.435 -4.963 RESID 82 (M): CB 29.557 29.557 32.480 -2.923 RESID 82 (M): H 8.215 8.215 8.153 0.062 RESID 83 (A): N 127.525 127.525 123.464 4.061 RESID 83 (A): HA 4.099 4.099 4.186 -0.087 RESID 83 (A): CA 53.908 53.908 55.153 -1.245 RESID 83 (A): CB 14.810 14.810 18.237 -3.427 RESID 83 (A): H 10.165 10.165 7.869 2.296 RESID 84 (I): N 115.968 115.968 118.275 -2.307 RESID 84 (I): HA 3.534 3.534 3.614 -0.080 RESID 84 (I): CA 64.377 64.377 65.294 -0.917 RESID 84 (I): CB 35.417 35.417 37.875 -2.458 RESID 84 (I): H 8.437 8.437 7.803 0.634 RESID 85 (V): N 117.106 117.106 120.171 -3.065 RESID 85 (V): HA 4.045 4.045 3.547 0.498 RESID 85 (V): CA 55.925 55.925 67.190 -11.265 RESID 85 (V): CB 29.185 29.185 31.630 -2.445 RESID 85 (V): H 7.835 7.835 7.879 -0.044 RESID 86 (T): N 116.673 116.673 114.501 2.172 RESID 86 (T): HA 4.181 4.181 3.858 0.323 RESID 86 (T): CA 59.627 59.627 66.498 -6.870 RESID 86 (T): CB 65.856 65.856 68.626 -2.770 RESID 86 (T): H 8.254 8.254 8.306 -0.052 RESID 87 (L): N 121.447 121.447 121.233 0.214 RESID 87 (L): HA 4.582 4.582 3.977 0.605 RESID 87 (L): CA 56.856 56.856 57.671 -0.815 RESID 87 (L): CB 31.825 31.825 41.592 -9.767 RESID 87 (L): H 7.913 7.913 7.835 0.078 RESID 88 (K): N 119.505 119.505 119.504 0.001 RESID 88 (K): HA 4.141 4.141 3.711 0.430 RESID 88 (K): CA 56.070 56.070 59.059 -2.989 RESID 88 (K): CB 29.887 29.887 32.190 -2.303 RESID 88 (K): H 7.970 7.970 7.616 0.354 RESID 89 (V): N 119.366 119.366 117.184 2.182 RESID 89 (V): HA 3.820 3.820 3.569 0.251 RESID 89 (V): CA 56.956 56.956 66.293 -9.337 RESID 89 (V): H 8.082 8.082 7.821 0.261 RESID 90 (F): N 119.366 119.366 120.677 -1.311 RESID 90 (F): HA 4.424 4.424 3.927 0.497 RESID 90 (F): CA 55.151 55.151 58.603 -3.452 RESID 90 (F): CB 35.630 35.630 38.498 -2.868 RESID 90 (F): H 8.104 8.104 8.348 -0.244 RESID 91 (A): N 118.916 118.916 122.035 -3.119 RESID 91 (A): HA 4.516 4.516 3.601 0.915 RESID 91 (A): CA 54.412 54.412 54.976 -0.564 RESID 91 (A): CB 15.890 15.890 18.026 -2.136 RESID 91 (A): H 8.187 8.187 7.420 0.767 RESID 92 (V): N 113.741 113.741 118.363 -4.622 RESID 92 (V): HA 3.587 3.587 3.722 -0.135 RESID 92 (V): CA 63.579 63.579 65.684 -2.105 RESID 92 (V): CB 30.792 30.792 30.790 0.002 RESID 92 (V): H 8.196 8.196 8.006 0.190 RESID 93 (A): N 119.366 119.366 120.483 -1.117 RESID 93 (A): HA 4.694 4.694 4.267 0.427 RESID 93 (A): CA 50.281 50.281 54.679 -4.398 RESID 93 (A): CB 16.715 16.715 18.281 -1.566 RESID 93 (A): H 8.564 8.564 8.210 0.354 RESID 94 (G): N 104.958 104.958 107.587 -2.629 RESID 94 (G): CA 43.924 43.924 45.731 -1.807 RESID 94 (G): H 6.940 6.940 7.360 -0.420 RESID 95 (L): N 120.679 120.679 120.743 -0.064 RESID 95 (L): HA 4.005 4.005 4.070 -0.065 RESID 95 (L): CA 54.404 54.404 56.803 -2.399 RESID 95 (L): CB 38.225 38.225 41.433 -3.208 RESID 95 (L): H 7.724 7.724 7.706 0.018 RESID 96 (L): N 115.261 115.261 117.969 -2.708 RESID 96 (L): HA 4.275 4.275 4.350 -0.075 RESID 96 (L): CA 52.270 52.270 54.540 -2.270 RESID 96 (L): CB 38.686 38.686 41.610 -2.924 RESID 96 (L): H 7.723 7.723 7.652 0.071 RESID 97 (N): N 112.672 112.672 114.761 -2.089 RESID 97 (N): HA 4.241 4.241 4.531 -0.290 RESID 97 (N): CA 51.200 51.200 54.393 -3.193 RESID 97 (N): CB 34.445 34.445 37.555 -3.110 RESID 97 (N): H 6.694 6.694 7.310 -0.616 RESID 98 (M): N 115.968 115.968 119.311 -3.343 RESID 98 (M): HA 4.614 4.614 4.660 -0.046 RESID 98 (M): CA 51.685 51.685 54.181 -2.496 RESID 98 (M): CB 29.808 29.808 32.670 -2.862 RESID 98 (M): H 8.168 8.168 7.609 0.559 RESID 99 (T): N 118.683 118.683 123.410 -4.727 RESID 99 (T): HA 4.184 4.184 4.120 0.064 RESID 99 (T): CA 59.813 59.813 63.437 -3.624 RESID 99 (T): CB 65.438 65.438 68.203 -2.765 RESID 99 (T): H 8.562 8.562 8.440 0.122 RESID 100 (V): HA 4.119 4.119 4.032 0.087 RESID 100 (V): CA 56.702 56.702 62.202 -5.500 RESID 100 (V): H 8.392 8.392 7.722 0.670 RESID 101 (S): N 121.736 121.736 113.951 7.785 RESID 101 (S): HA 4.645 4.645 4.489 0.156 RESID 101 (S): CA 56.852 56.852 59.310 -2.458 RESID 101 (S): CB 61.739 61.739 63.971 -2.232 RESID 101 (S): H 8.079 8.079 8.438 -0.359 RESID 102 (T): N 110.147 110.147 109.481 0.666 RESID 102 (T): HA 5.450 5.450 4.761 0.689 RESID 102 (T): CA 56.522 56.522 59.313 -2.791 RESID 102 (T): CB 71.007 71.007 72.271 -1.264 RESID 102 (T): H 7.276 7.276 7.568 -0.292 RESID 103 (A): N 124.013 124.013 124.274 -0.261 RESID 103 (A): HA 3.954 3.954 4.026 -0.072 RESID 103 (A): CA 52.278 52.278 55.684 -3.406 RESID 103 (A): CB 15.684 15.684 18.295 -2.611 RESID 103 (A): H 8.433 8.433 8.663 -0.230 RESID 104 (A): N 119.649 119.649 120.990 -1.341 RESID 104 (A): HA 4.286 4.286 4.134 0.152 RESID 104 (A): CA 52.302 52.302 54.822 -2.520 RESID 104 (A): CB 16.520 16.520 18.124 -1.604 RESID 104 (A): H 8.474 8.474 8.390 0.084 RESID 105 (A): N 120.587 120.587 121.197 -0.610 RESID 105 (A): HA 4.264 4.264 3.888 0.376 RESID 105 (A): CA 52.198 52.198 55.192 -2.994 RESID 105 (A): CB 15.745 15.745 18.387 -2.642 RESID 105 (A): H 8.050 8.050 7.727 0.323 RESID 106 (A): N 121.752 121.752 121.261 0.491 RESID 106 (A): HA 3.267 3.267 3.902 -0.635 RESID 106 (A): CA 51.511 51.511 55.264 -3.753 RESID 106 (A): CB 16.048 16.048 18.108 -2.060 RESID 106 (A): H 8.071 8.071 7.875 0.196 RESID 107 (E): N 119.133 119.133 119.184 -0.051 RESID 107 (E): HA 3.859 3.859 3.954 -0.095 RESID 107 (E): CA 57.335 57.335 59.689 -2.354 RESID 107 (E): CB 27.109 27.109 29.513 -2.404 RESID 107 (E): H 8.711 8.711 7.877 0.834 RESID 108 (N): N 118.306 118.306 118.069 0.237 RESID 108 (N): HA 4.601 4.601 4.436 0.165 RESID 108 (N): CA 53.971 53.971 56.372 -2.401 RESID 108 (N): CB 35.452 35.452 38.544 -3.092 RESID 108 (N): H 8.045 8.045 8.594 -0.549 RESID 109 (M): N 120.038 120.038 120.252 -0.214 RESID 109 (M): HA 4.305 4.305 4.219 0.086 RESID 109 (M): CA 55.602 55.602 57.134 -1.532 RESID 109 (M): CB 29.771 29.771 31.820 -2.049 RESID 109 (M): H 8.401 8.401 8.097 0.304 RESID 110 (Y): N 121.616 121.616 119.763 1.853 RESID 110 (Y): HA 3.663 3.663 4.015 -0.352 RESID 110 (Y): CA 58.925 58.925 62.138 -3.213 RESID 110 (Y): CB 35.926 35.926 38.364 -2.438 RESID 110 (Y): H 8.651 8.651 8.075 0.576 RESID 111 (S): N 110.621 110.621 113.836 -3.215 RESID 111 (S): HA 4.540 4.540 4.171 0.369 RESID 111 (S): CA 58.395 58.395 61.217 -2.822 RESID 111 (S): CB 60.600 60.600 63.425 -2.825 RESID 111 (S): H 7.394 7.394 7.969 -0.575 RESID 112 (Q): N 125.643 125.643 121.851 3.792 RESID 112 (Q): HA 4.059 4.059 4.044 0.015 RESID 112 (Q): CA 56.083 56.083 58.480 -2.397 RESID 112 (Q): CB 25.645 25.645 28.562 -2.917 RESID 112 (Q): H 8.774 8.774 8.216 0.558 RESID 113 (M): N 114.866 114.866 116.132 -1.266 RESID 113 (M): HA 4.275 4.275 4.363 -0.088 RESID 113 (M): CA 53.246 53.246 56.489 -3.244 RESID 113 (M): CB 31.365 31.365 33.546 -2.181 RESID 113 (M): H 8.070 8.070 7.832 0.238 RESID 114 (G): N 107.252 107.252 105.668 1.584 RESID 114 (G): CA 42.960 42.960 45.100 -2.140 RESID 114 (G): H 8.012 8.012 7.626 0.386 RESID 115 (L): N 114.939 114.939 117.435 -2.496 RESID 115 (L): HA 3.875 3.875 4.231 -0.356 RESID 115 (L): CA 53.209 53.209 55.197 -1.988 RESID 115 (L): CB 35.458 35.458 41.370 -5.912 RESID 115 (L): H 7.447 7.447 8.118 -0.671 RESID 116 (D): N 116.423 116.423 118.595 -2.172 RESID 116 (D): HA 4.670 4.670 4.798 -0.128 RESID 116 (D): CA 52.303 52.303 54.776 -2.473 RESID 116 (D): CB 37.319 37.319 42.791 -5.472 RESID 116 (D): H 8.518 8.518 7.582 0.936 RESID 117 (T): N 113.582 113.582 113.893 -0.311 RESID 117 (T): HA 4.194 4.194 4.547 -0.353 RESID 117 (T): CA 58.925 58.925 62.122 -3.197 RESID 117 (T): CB 67.320 67.320 68.928 -1.608 RESID 117 (T): H 7.240 7.240 8.492 -1.252 RESID 118 (R): N 126.068 126.068 122.204 3.864 RESID 118 (R): HA 4.566 4.566 4.795 -0.229 RESID 118 (R): CA 52.343 52.343 54.697 -2.354 RESID 118 (R): CB 33.708 33.708 31.212 2.496 RESID 118 (R): H 8.711 8.711 8.337 0.374 RESID 119 (P): HA 2.078 2.078 4.656 -2.578 RESID 119 (P): CA 60.043 60.043 63.275 -3.232 RESID 120 (S): N 116.251 116.251 119.302 -3.051 RESID 120 (S): HA 4.385 4.385 4.533 -0.148 RESID 120 (S): CA 55.352 55.352 58.559 -3.207 RESID 120 (S): CB 61.037 61.037 64.560 -3.523 RESID 120 (S): H 8.385 8.385 8.771 -0.386 RESID 121 (M): N 123.171 123.171 122.638 0.533 RESID 121 (M): HA 4.289 4.289 4.560 -0.271 RESID 121 (M): CA 53.282 53.282 55.780 -2.498 RESID 121 (M): CB 30.755 30.755 35.116 -4.361 RESID 121 (M): H 8.297 8.297 8.170 0.127 RESID 122 (K): HA 4.258 4.258 4.593 -0.335 RESID 122 (K): CA 53.669 53.669 56.107 -2.438 RESID 123 (E): N 122.135 122.135 119.321 2.814 RESID 123 (E): CA 47.903 47.903 55.915 -8.012 RESID 123 (E): CB 30.404 30.404 32.663 -2.259 RESID 123 (E): H 8.505 8.505 7.972 0.533 RESID 124 (A): N 125.340 125.340 124.082 1.258 RESID 124 (A): HA 4.331 4.331 4.749 -0.418 RESID 124 (A): CA 49.833 49.833 52.655 -2.822 RESID 124 (A): CB 16.665 16.665 20.274 -3.610 RESID 124 (A): H 8.422 8.422 8.571 -0.149 RESID 125 (G): N 108.426 108.426 109.849 -1.423 RESID 125 (G): CA 42.741 42.741 45.776 -3.034 RESID 125 (G): H 8.401 8.401 8.450 -0.049 RESID 126 (G): N 109.792 109.792 109.381 0.411 RESID 126 (G): CA 42.247 42.247 44.926 -2.679 RESID 126 (G): H 8.515 8.515 8.166 0.349 RESID 127 (K): N 120.366 120.366 120.584 -0.218 RESID 127 (K): HA 4.321 4.321 4.496 -0.175 RESID 127 (K): CA 53.544 53.544 55.680 -2.136 RESID 127 (K): CB 30.352 30.352 33.571 -3.219 RESID 127 (K): H 8.244 8.244 8.012 0.232 RESID 128 (E): N 122.270 122.270 124.068 -1.798 RESID 128 (E): CA 56.044 56.044 56.669 -0.625 RESID 128 (E): H 8.559 8.559 8.406 0.153 RESID 129 (E): N 122.282 122.282 121.630 0.652 RESID 129 (E): CA 56.536 56.536 56.812 -0.276 RESID 129 (E): CB 30.189 30.189 29.649 0.540 RESID 129 (E): H 8.027 8.027 8.507 -0.480 RESID 130 (G): N 110.258 110.258 112.133 -1.875 RESID 130 (G): CA 41.661 41.661 44.229 -2.568 RESID 130 (G): H 10.190 10.190 8.447 1.743 RESID 132 (P): HA 4.379 4.379 4.481 -0.102 RESID 132 (P): CA 60.469 60.469 63.007 -2.538 RESID 132 (P): CB 29.231 29.231 32.399 -3.168 RESID 133 (Q): N 119.932 119.932 120.698 -0.766 RESID 133 (Q): HA 4.319 4.319 4.354 -0.035 RESID 133 (Q): CA 53.249 53.249 56.143 -2.894 RESID 133 (Q): CB 29.655 29.655 29.376 0.279 RESID 133 (Q): H 8.478 8.478 8.495 -0.017 RESID 134 (A): N 124.828 124.828 125.812 -0.984 RESID 134 (A): HA 4.249 4.249 4.615 -0.366 RESID 134 (A): CA 49.692 49.692 51.970 -2.278 RESID 134 (A): CB 16.024 16.024 19.858 -3.834 RESID 134 (A): H 8.263 8.263 8.686 -0.423 N HA C CA CB H RESID 4 (G): 4.285 ----- ----- -2.389 ----- -0.055 RESID 5 (A): -1.105 0.290 ----- -2.602 -2.610 -0.179 RESID 6 (S): -3.968 -0.353 ----- -1.788 -2.461 -0.245 RESID 7 (R): -7.584 ----- ----- -1.002 0.110 0.034 RESID 8 (D): 0.099 -0.242 ----- -1.614 -13.533 -0.752 RESID 9 (W): 0.214 -0.374 ----- -4.013 -1.780 0.310 RESID 10 (K): -0.172 0.197 ----- -0.474 -3.961 -0.518 RESID 11 (M): 1.132 0.291 ----- -4.964 ----- -0.388 RESID 12 (A): -0.378 0.177 ----- 4.838 -0.403 0.116 RESID 13 (I): -1.330 ----- ----- 1.076 -7.775 0.588 RESID 15 (R): ----- ----- ----- 1.129 ----- ----- RESID 16 (C): -3.340 -0.188 ----- -1.755 1.867 -0.304 RESID 17 (S): -1.421 0.463 ----- -3.272 -2.294 -0.113 RESID 18 (N): -2.969 0.188 ----- -2.615 -1.852 -0.143 RESID 19 (V): 3.393 -0.786 ----- -0.821 -5.681 0.198 RESID 20 (A): 1.087 0.070 -8.760 -1.303 -2.523 -0.044 RESID 21 (V): -1.574 -0.072 ----- -0.782 -1.442 0.298 RESID 22 (G): 3.919 ----- ----- -2.060 ----- 0.945 RESID 23 (V): -0.357 0.104 ----- -4.629 -1.773 -0.598 RESID 24 (G): 5.713 ----- ----- -2.139 ----- 0.819 RESID 25 (G): 0.629 ----- ----- -2.469 ----- 0.391 RESID 26 (K): ----- 0.367 ----- -3.257 ----- ----- RESID 27 (S): ----- 0.440 ----- -1.227 2.481 -0.589 RESID 28 (K): 0.161 -0.332 ----- 1.022 -2.885 0.826 RESID 29 (K): -0.663 -0.705 ----- -2.218 -1.482 0.266 RESID 30 (F): -2.103 -0.591 ----- -0.414 -2.415 -0.364 RESID 31 (G): 1.661 ----- ----- -3.185 ----- 0.930 RESID 32 (E): -0.352 0.069 ----- -1.489 -2.195 0.331 RESID 33 (G): 1.808 ----- ----- -3.521 ----- 0.076 RESID 34 (N): -2.164 -0.415 ----- -1.778 -1.832 -0.110 RESID 35 (F): -1.738 -0.033 ----- -0.929 -1.605 -0.217 RESID 36 (R): -1.296 -0.452 ----- -1.584 4.269 0.121 RESID 37 (W): -2.653 -0.100 ----- -2.280 -1.836 0.077 RESID 38 (A): -3.329 0.651 ----- -2.001 -2.256 0.334 RESID 39 (I): -5.012 0.813 ----- -10.420 -6.263 -0.204 RESID 40 (R): 1.172 0.318 ----- -3.264 -0.253 0.152 RESID 41 (M): ----- 0.414 ----- -4.714 -1.830 ----- RESID 42 (A): 1.543 0.648 ----- -2.846 -1.405 0.609 RESID 43 (N): 2.402 0.247 ----- -6.045 -2.873 0.413 RESID 44 (V): -0.629 0.082 ----- -2.881 -2.272 0.716 RESID 45 (S): -1.425 0.236 ----- -2.902 -2.158 0.011 RESID 46 (T): -3.350 0.078 ----- -2.921 -1.705 -0.310 RESID 47 (G): -1.159 ----- ----- -2.017 ----- -0.375 RESID 48 (R): 0.158 0.450 ----- -4.622 0.582 0.404 RESID 49 (E): 5.964 -0.201 ----- -0.420 -2.771 0.746 RESID 50 (P): ----- ----- ----- 2.019 ----- ----- RESID 51 (G): -6.045 ----- ----- -2.983 ----- 0.079 RESID 52 (D): -1.647 -0.266 ----- -2.208 -4.048 -0.633 RESID 53 (I): 6.902 -0.000 ----- -4.585 -2.979 0.563 RESID 54 (P): ----- 0.006 ----- -2.507 -3.553 ----- RESID 55 (E): -3.972 0.045 ----- -1.418 1.305 0.042 RESID 56 (T): -6.815 0.292 ----- -5.864 -1.280 -0.205 RESID 57 (L): -3.148 0.423 ----- -2.620 -3.527 0.344 RESID 58 (D): 0.729 ----- ----- 1.059 -3.163 0.003 RESID 59 (Q): -1.078 -0.070 ----- -2.781 -2.809 0.206 RESID 60 (L): -0.302 0.147 ----- -3.433 5.759 -0.146 RESID 61 (R): -1.041 -0.034 ----- -3.385 -1.216 0.979 RESID 62 (L): -1.579 -0.132 ----- -1.313 -2.883 0.020 RESID 63 (V): -0.395 -0.088 ----- -2.859 -2.306 -0.984 RESID 64 (I): -1.013 -0.102 ----- -1.389 -3.018 0.534 RESID 65 (C): 0.046 0.243 ----- -1.989 -3.664 1.145 RESID 66 (D): -0.662 -0.099 ----- 0.588 -2.630 0.050 RESID 67 (L): -1.610 0.030 ----- -0.933 -9.225 0.848 RESID 69 (E): ----- 0.387 ----- -3.763 0.412 ----- RESID 70 (R): 2.721 0.421 ----- -6.942 0.043 0.181 RESID 71 (R): 3.228 -1.433 ----- -4.493 0.475 0.194 RESID 73 (K): ----- 0.026 ----- -2.964 -1.656 ----- RESID 74 (F): -3.037 0.521 ----- -4.020 -3.046 0.766 RESID 75 (G): 4.700 ----- ----- -2.407 ----- 0.278 RESID 76 (S): -0.298 -0.452 ----- -3.305 -2.551 -0.001 RESID 77 (S): -3.201 -0.148 ----- -3.095 -1.910 0.236 RESID 78 (K): -2.688 0.638 ----- -5.136 -3.019 0.061 RESID 79 (E): -0.873 -0.057 ----- -1.931 -2.687 0.730 RESID 80 (I): -0.233 0.000 ----- -3.279 -1.839 0.046 RESID 81 (D): 0.486 -0.050 ----- -2.046 -3.481 -0.010 RESID 82 (M): -1.085 0.433 ----- -4.963 -2.923 0.062 RESID 83 (A): 4.061 -0.087 ----- -1.245 -3.427 2.296 RESID 84 (I): -2.307 -0.080 ----- -0.917 -2.458 0.634 RESID 85 (V): -3.065 0.498 ----- -11.265 -2.445 -0.044 RESID 86 (T): 2.172 0.323 ----- -6.870 -2.770 -0.052 RESID 87 (L): 0.214 0.605 ----- -0.815 -9.767 0.078 RESID 88 (K): 0.001 0.430 ----- -2.989 -2.303 0.354 RESID 89 (V): 2.182 0.251 ----- -9.337 ----- 0.261 RESID 90 (F): -1.311 0.497 ----- -3.452 -2.868 -0.244 RESID 91 (A): -3.119 0.915 ----- -0.564 -2.136 0.767 RESID 92 (V): -4.622 -0.135 ----- -2.105 0.002 0.190 RESID 93 (A): -1.117 0.427 ----- -4.398 -1.566 0.354 RESID 94 (G): -2.629 ----- ----- -1.807 ----- -0.420 RESID 95 (L): -0.064 -0.065 ----- -2.399 -3.208 0.018 RESID 96 (L): -2.708 -0.075 ----- -2.270 -2.924 0.071 RESID 97 (N): -2.089 -0.290 ----- -3.193 -3.110 -0.616 RESID 98 (M): -3.343 -0.046 ----- -2.496 -2.862 0.559 RESID 99 (T): -4.727 0.064 ----- -3.624 -2.765 0.122 RESID 100 (V): ----- 0.087 ----- -5.500 ----- 0.670 RESID 101 (S): 7.785 0.156 ----- -2.458 -2.232 -0.359 RESID 102 (T): 0.666 0.689 ----- -2.791 -1.264 -0.292 RESID 103 (A): -0.261 -0.072 ----- -3.406 -2.611 -0.230 RESID 104 (A): -1.341 0.152 ----- -2.520 -1.604 0.084 RESID 105 (A): -0.610 0.376 ----- -2.994 -2.642 0.323 RESID 106 (A): 0.491 -0.635 ----- -3.753 -2.060 0.196 RESID 107 (E): -0.051 -0.095 ----- -2.354 -2.404 0.834 RESID 108 (N): 0.237 0.165 ----- -2.401 -3.092 -0.549 RESID 109 (M): -0.214 0.086 ----- -1.532 -2.049 0.304 RESID 110 (Y): 1.853 -0.352 ----- -3.213 -2.438 0.576 RESID 111 (S): -3.215 0.369 ----- -2.822 -2.825 -0.575 RESID 112 (Q): 3.792 0.015 ----- -2.397 -2.917 0.558 RESID 113 (M): -1.266 -0.088 ----- -3.244 -2.181 0.238 RESID 114 (G): 1.584 ----- ----- -2.140 ----- 0.386 RESID 115 (L): -2.496 -0.356 ----- -1.988 -5.912 -0.671 RESID 116 (D): -2.172 -0.128 ----- -2.473 -5.472 0.936 RESID 117 (T): -0.311 -0.353 ----- -3.197 -1.608 -1.252 RESID 118 (R): 3.864 -0.229 ----- -2.354 2.496 0.374 RESID 119 (P): ----- -2.578 ----- -3.232 ----- ----- RESID 120 (S): -3.051 -0.148 ----- -3.207 -3.523 -0.386 RESID 121 (M): 0.533 -0.271 ----- -2.498 -4.361 0.127 RESID 122 (K): ----- -0.335 ----- -2.438 ----- ----- RESID 123 (E): 2.814 ----- ----- -8.012 -2.259 0.533 RESID 124 (A): 1.258 -0.418 ----- -2.822 -3.610 -0.149 RESID 125 (G): -1.423 ----- ----- -3.034 ----- -0.049 RESID 126 (G): 0.411 ----- ----- -2.679 ----- 0.349 RESID 127 (K): -0.218 -0.175 ----- -2.136 -3.219 0.232 RESID 128 (E): -1.798 ----- ----- -0.625 ----- 0.153 RESID 129 (E): 0.652 ----- ----- -0.276 0.540 -0.480 RESID 130 (G): -1.875 ----- ----- -2.568 ----- 1.743 RESID 132 (P): ----- -0.102 ----- -2.538 -3.168 ----- RESID 133 (Q): -0.766 -0.035 ----- -2.894 0.279 -0.017 RESID 134 (A): -0.984 -0.366 ----- -2.278 -3.834 -0.423 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 116 Average Difference: 0.478 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 106 Average Difference: -0.011 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 8.760 ppm Count: 1 Average Difference: 8.760 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.374 ppm Count: 128 Average Difference: 2.666 +/- 2.077 ppm DATA CS_STAT_INFO CB RMS: 3.367 ppm Count: 105 Average Difference: 2.368 +/- 2.405 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 118 Average Difference: -0.147 +/- 0.508 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 120.322 -0.956 RESID 3 (N): HA 4.583 4.583 4.600 -0.017 RESID 3 (N): CA 51.391 51.391 53.261 -1.870 RESID 3 (N): CB 35.712 35.712 38.726 -3.014 RESID 3 (N): H 8.596 8.596 8.474 0.122 RESID 4 (G): N 112.829 112.829 107.095 5.734 RESID 4 (G): CA 42.702 42.702 43.968 -1.266 RESID 4 (G): H 8.073 8.073 7.998 0.075 RESID 5 (A): N 123.630 123.630 121.592 2.038 RESID 5 (A): HA 4.403 4.403 4.042 0.361 RESID 5 (A): CA 49.640 49.640 52.559 -2.919 RESID 5 (A): CB 16.414 16.414 18.778 -2.364 RESID 5 (A): H 8.008 8.008 7.927 0.081 RESID 6 (S): N 114.866 114.866 115.268 -0.402 RESID 6 (S): HA 4.270 4.270 4.657 -0.387 RESID 6 (S): CA 56.023 56.023 57.347 -1.324 RESID 6 (S): CB 60.936 60.936 65.204 -4.268 RESID 6 (S): H 8.293 8.293 8.095 0.198 RESID 7 (R): N 119.250 119.250 126.211 -6.961 RESID 7 (R): CA 59.506 59.506 59.992 -0.486 RESID 7 (R): CB 30.422 30.422 30.337 0.085 RESID 7 (R): H 8.305 8.305 9.051 -0.746 RESID 8 (D): N 119.662 119.662 118.946 0.716 RESID 8 (D): HA 4.153 4.153 4.397 -0.244 RESID 8 (D): CA 56.554 56.554 58.566 -2.012 RESID 8 (D): CB 26.501 26.501 40.594 -14.093 RESID 8 (D): H 7.915 7.915 8.684 -0.769 RESID 9 (W): N 121.861 121.861 120.938 0.923 RESID 9 (W): HA 4.116 4.116 4.425 -0.309 RESID 9 (W): CA 55.962 55.962 60.215 -4.253 RESID 9 (W): CB 28.022 28.022 29.845 -1.823 RESID 9 (W): H 8.222 8.222 7.330 0.892 RESID 10 (K): N 118.681 118.681 119.182 -0.501 RESID 10 (K): HA 4.282 4.282 3.939 0.343 RESID 10 (K): CA 58.899 58.899 60.114 -1.216 RESID 10 (K): CB 28.039 28.039 32.403 -4.364 RESID 10 (K): H 8.003 8.003 8.107 -0.104 RESID 11 (M): N 119.366 119.366 118.416 0.950 RESID 11 (M): HA 4.559 4.559 4.137 0.422 RESID 11 (M): CA 53.485 53.485 58.717 -5.232 RESID 11 (M): H 8.041 8.041 8.461 -0.420 RESID 12 (A): N 122.650 122.650 122.696 -0.046 RESID 12 (A): HA 4.209 4.209 4.000 0.209 RESID 12 (A): CA 59.799 59.799 54.925 4.873 RESID 12 (A): CB 17.772 17.772 18.253 -0.482 RESID 12 (A): H 7.904 7.904 7.770 0.134 RESID 13 (I): N 117.322 117.322 117.399 -0.077 RESID 13 (I): CA 64.578 64.578 64.289 0.289 RESID 13 (I): CB 28.903 28.903 37.532 -8.629 RESID 13 (I): H 8.380 8.380 7.772 0.608 RESID 15 (R): CA 59.916 59.916 58.758 1.158 RESID 16 (C): N 116.263 116.263 119.508 -3.245 RESID 16 (C): HA 4.045 4.045 4.213 -0.168 RESID 16 (C): CA 59.784 59.784 61.121 -1.337 RESID 16 (C): CB 28.810 28.810 25.989 2.821 RESID 16 (C): H 7.799 7.799 7.987 -0.188 RESID 17 (S): N 114.606 114.606 114.458 0.148 RESID 17 (S): HA 4.952 4.952 4.490 0.462 RESID 17 (S): CA 58.171 58.171 61.531 -3.360 RESID 17 (S): CB 60.740 60.740 62.934 -2.194 RESID 17 (S): H 7.830 7.830 8.093 -0.263 RESID 18 (N): N 116.143 116.143 119.368 -3.225 RESID 18 (N): HA 5.008 5.008 4.766 0.242 RESID 18 (N): CA 50.475 50.475 53.083 -2.608 RESID 18 (N): CB 37.289 37.289 39.398 -2.109 RESID 18 (N): H 7.557 7.557 7.894 -0.337 RESID 19 (V): N 121.616 121.616 119.177 2.439 RESID 19 (V): HA 3.499 3.499 4.308 -0.809 RESID 19 (V): CA 59.730 59.730 61.472 -1.742 RESID 19 (V): CB 29.042 29.042 34.407 -5.365 RESID 19 (V): H 7.919 7.919 7.670 0.249 RESID 20 (A): N 129.139 129.139 128.209 0.930 RESID 20 (A): HA 4.795 4.795 4.977 -0.182 RESID 20 (A): C 169.500 169.500 177.583 -8.083 RESID 20 (A): CA 49.415 49.415 50.056 -0.640 RESID 20 (A): CB 17.716 17.716 21.184 -3.469 RESID 20 (A): H 8.150 8.150 8.198 -0.048 RESID 21 (V): N 120.390 120.390 119.062 1.328 RESID 21 (V): HA 3.767 3.767 3.940 -0.173 RESID 21 (V): CA 63.578 63.578 65.058 -1.480 RESID 21 (V): CB 29.746 29.746 32.007 -2.260 RESID 21 (V): H 8.319 8.319 7.878 0.441 RESID 22 (G): N 108.884 108.884 105.269 3.615 RESID 22 (G): CA 41.968 41.968 43.958 -1.990 RESID 22 (G): H 8.221 8.221 7.774 0.447 RESID 23 (V): N 117.439 117.439 115.123 2.316 RESID 23 (V): HA 4.238 4.238 4.429 -0.191 RESID 23 (V): CA 59.088 59.088 63.130 -4.042 RESID 23 (V): CB 30.434 30.434 32.819 -2.385 RESID 23 (V): H 8.003 8.003 8.366 -0.363 RESID 24 (G): N 112.616 112.616 105.970 6.646 RESID 24 (G): CA 42.779 42.779 44.669 -1.890 RESID 24 (G): H 8.716 8.716 7.635 1.081 RESID 25 (G): N 108.753 108.753 108.502 0.251 RESID 25 (G): CA 42.000 42.000 44.742 -2.742 RESID 25 (G): H 8.286 8.286 8.122 0.164 RESID 26 (K): HA 4.376 4.376 4.405 -0.029 RESID 26 (K): CA 53.512 53.512 55.720 -2.208 RESID 27 (S): HA 4.922 4.922 4.424 0.498 RESID 27 (S): CA 56.876 56.876 59.018 -2.142 RESID 27 (S): CB 64.578 64.578 63.444 1.134 RESID 27 (S): H 7.831 7.831 8.281 -0.450 RESID 28 (K): N 122.919 122.919 121.989 0.930 RESID 28 (K): HA 4.184 4.184 4.460 -0.276 RESID 28 (K): CA 56.539 56.539 55.872 0.667 RESID 28 (K): CB 33.366 33.366 34.185 -0.819 RESID 28 (K): H 8.589 8.589 8.244 0.345 RESID 29 (K): N 120.917 120.917 123.036 -2.119 RESID 29 (K): HA 4.383 4.383 4.962 -0.579 RESID 29 (K): CA 53.535 53.535 55.009 -1.474 RESID 29 (K): CB 32.076 32.076 34.351 -2.275 RESID 29 (K): H 8.471 8.471 8.038 0.433 RESID 30 (F): N 119.366 119.366 118.970 0.396 RESID 30 (F): HA 3.858 3.858 4.467 -0.609 RESID 30 (F): CA 58.172 58.172 58.865 -0.693 RESID 30 (F): CB 38.242 38.242 40.002 -1.760 RESID 30 (F): H 8.000 8.000 8.116 -0.116 RESID 31 (G): N 106.991 106.991 106.165 0.826 RESID 31 (G): CA 40.936 40.936 43.489 -2.553 RESID 31 (G): H 8.404 8.404 7.802 0.602 RESID 32 (E): N 120.491 120.491 121.100 -0.609 RESID 32 (E): HA 4.112 4.112 4.154 -0.042 RESID 32 (E): CA 58.171 58.171 59.310 -1.139 RESID 32 (E): CB 27.306 27.306 29.394 -2.088 RESID 32 (E): H 9.168 9.168 8.830 0.338 RESID 33 (G): N 109.241 109.241 108.303 0.938 RESID 33 (G): CA 43.591 43.591 47.005 -3.414 RESID 33 (G): H 8.613 8.613 8.632 -0.019 RESID 34 (N): N 118.241 118.241 120.251 -2.010 RESID 34 (N): HA 4.038 4.038 4.640 -0.602 RESID 34 (N): CA 54.463 54.463 54.788 -0.325 RESID 34 (N): CB 36.394 36.394 37.942 -1.548 RESID 34 (N): H 7.897 7.897 7.903 -0.006 RESID 35 (F): N 117.116 117.116 119.048 -1.932 RESID 35 (F): HA 4.088 4.088 4.102 -0.014 RESID 35 (F): CA 59.312 59.312 60.964 -1.652 RESID 35 (F): CB 35.828 35.828 37.734 -1.906 RESID 35 (F): H 7.180 7.180 7.651 -0.471 RESID 36 (R): N 117.825 117.825 118.220 -0.395 RESID 36 (R): HA 3.572 3.572 4.098 -0.526 RESID 36 (R): CA 58.242 58.242 59.304 -1.062 RESID 36 (R): CB 33.997 33.997 29.536 4.461 RESID 36 (R): H 8.278 8.278 8.086 0.192 RESID 37 (W): N 118.845 118.845 122.827 -3.982 RESID 37 (W): HA 4.134 4.134 4.280 -0.146 RESID 37 (W): CA 58.900 58.900 60.868 -1.968 RESID 37 (W): CB 27.449 27.449 29.385 -1.936 RESID 37 (W): H 8.106 8.106 8.001 0.105 RESID 38 (A): N 119.609 119.609 123.313 -3.704 RESID 38 (A): HA 4.429 4.429 3.944 0.485 RESID 38 (A): CA 52.894 52.894 54.865 -1.971 RESID 38 (A): CB 16.399 16.399 18.526 -2.127 RESID 38 (A): H 8.332 8.332 7.965 0.367 RESID 39 (I): N 114.866 114.866 119.764 -4.898 RESID 39 (I): HA 4.364 4.364 3.669 0.695 RESID 39 (I): CA 55.584 55.584 64.524 -8.940 RESID 39 (I): CB 31.492 31.492 38.325 -6.833 RESID 39 (I): H 8.161 8.161 7.765 0.396 RESID 40 (R): N 120.240 120.240 118.330 1.910 RESID 40 (R): HA 4.066 4.066 3.892 0.174 RESID 40 (R): CA 56.639 56.639 59.108 -2.470 RESID 40 (R): CB 29.809 29.809 29.771 0.038 RESID 40 (R): H 8.446 8.446 8.495 -0.049 RESID 41 (M): HA 4.305 4.305 3.829 0.476 RESID 41 (M): CA 53.585 53.585 58.688 -5.103 RESID 41 (M): CB 29.902 29.902 31.785 -1.883 RESID 42 (A): N 122.782 122.782 120.457 2.325 RESID 42 (A): HA 4.548 4.548 3.890 0.658 RESID 42 (A): CA 52.276 52.276 55.109 -2.833 RESID 42 (A): CB 16.860 16.860 18.006 -1.146 RESID 42 (A): H 8.556 8.556 8.214 0.342 RESID 43 (N): N 119.366 119.366 117.128 2.238 RESID 43 (N): HA 4.694 4.694 4.417 0.277 RESID 43 (N): CA 50.337 50.337 56.106 -5.769 RESID 43 (N): CB 35.691 35.691 38.170 -2.479 RESID 43 (N): H 8.613 8.613 8.031 0.582 RESID 44 (V): N 118.466 118.466 120.155 -1.689 RESID 44 (V): HA 3.899 3.899 3.803 0.096 RESID 44 (V): CA 63.094 63.094 66.041 -2.947 RESID 44 (V): CB 28.921 28.921 31.256 -2.335 RESID 44 (V): H 8.464 8.464 7.703 0.761 RESID 45 (S): N 113.763 113.763 113.407 0.356 RESID 45 (S): HA 4.328 4.328 4.156 0.172 RESID 45 (S): CA 58.553 58.553 61.286 -2.733 RESID 45 (S): CB 61.343 61.343 63.655 -2.312 RESID 45 (S): H 7.963 7.963 7.942 0.021 RESID 46 (T): N 106.729 106.729 109.411 -2.682 RESID 46 (T): HA 4.602 4.602 4.559 0.043 RESID 46 (T): CA 58.026 58.026 60.593 -2.567 RESID 46 (T): CB 67.285 67.285 69.129 -1.844 RESID 46 (T): H 7.560 7.560 7.902 -0.343 RESID 47 (G): N 109.384 109.384 110.808 -1.424 RESID 47 (G): CA 43.809 43.809 46.004 -2.195 RESID 47 (G): H 7.539 7.539 7.974 -0.435 RESID 48 (R): N 120.563 120.563 120.167 0.396 RESID 48 (R): HA 4.353 4.353 3.983 0.370 RESID 48 (R): CA 52.339 52.339 56.826 -4.487 RESID 48 (R): CB 29.760 29.760 29.107 0.653 RESID 48 (R): H 8.220 8.220 7.843 0.377 RESID 49 (E): N 122.874 122.874 117.041 5.833 RESID 49 (E): HA 4.322 4.322 4.518 -0.196 RESID 49 (E): CA 54.134 54.134 54.330 -0.196 RESID 49 (E): CB 29.104 29.104 31.833 -2.729 RESID 49 (E): H 8.661 8.661 7.899 0.762 RESID 50 (P): CA 65.894 65.894 63.894 2.000 RESID 51 (G): N 102.859 102.859 108.654 -5.795 RESID 51 (G): CA 42.077 42.077 45.177 -3.100 RESID 51 (G): H 8.368 8.368 8.327 0.041 RESID 52 (D): N 120.491 120.491 123.238 -2.747 RESID 52 (D): HA 4.380 4.380 4.692 -0.312 RESID 52 (D): CA 51.681 51.681 54.285 -2.604 RESID 52 (D): CB 37.801 37.801 42.661 -4.860 RESID 52 (D): H 7.204 7.204 7.947 -0.743 RESID 53 (I): N 127.662 127.662 121.297 6.365 RESID 53 (I): HA 4.530 4.530 4.488 0.042 RESID 53 (I): CA 54.127 54.127 58.798 -4.671 RESID 53 (I): CB 35.495 35.495 38.185 -2.690 RESID 53 (I): H 8.255 8.255 7.872 0.383 RESID 54 (P): HA 4.486 4.486 4.470 0.016 RESID 54 (P): CA 60.119 60.119 62.670 -2.551 RESID 54 (P): CB 28.795 28.795 31.913 -3.118 RESID 55 (E): N 117.116 117.116 124.276 -7.160 RESID 55 (E): HA 4.506 4.506 4.355 0.151 RESID 55 (E): CA 54.283 54.283 55.798 -1.515 RESID 55 (E): CB 29.682 29.682 27.475 2.207 RESID 55 (E): H 8.580 8.580 8.790 -0.210 RESID 56 (T): N 105.122 105.122 111.231 -6.109 RESID 56 (T): HA 4.832 4.832 4.720 0.112 RESID 56 (T): CA 55.381 55.381 60.391 -5.010 RESID 56 (T): CB 70.771 70.771 72.070 -1.299 RESID 56 (T): H 7.367 7.367 7.857 -0.490 RESID 57 (L): N 122.564 122.564 126.484 -3.920 RESID 57 (L): HA 4.432 4.432 3.931 0.501 RESID 57 (L): CA 55.409 55.409 58.277 -2.868 RESID 57 (L): CB 37.861 37.861 41.934 -4.073 RESID 57 (L): H 9.222 9.222 8.970 0.252 RESID 58 (D): N 119.366 119.366 117.918 1.448 RESID 58 (D): CA 58.280 58.280 57.443 0.837 RESID 58 (D): CB 37.357 37.357 40.042 -2.685 RESID 58 (D): H 8.570 8.570 8.568 0.002 RESID 59 (Q): N 118.241 118.241 119.488 -1.247 RESID 59 (Q): HA 4.032 4.032 4.135 -0.103 RESID 59 (Q): CA 55.917 55.917 58.200 -2.283 RESID 59 (Q): CB 26.074 26.074 28.713 -2.639 RESID 59 (Q): H 7.823 7.823 7.704 0.119 RESID 60 (L): N 121.691 121.691 121.216 0.475 RESID 60 (L): HA 4.079 4.079 3.932 0.147 RESID 60 (L): CA 55.271 55.271 58.651 -3.381 RESID 60 (L): CB 47.637 47.637 41.909 5.728 RESID 60 (L): H 8.187 8.187 8.431 -0.244 RESID 61 (R): N 117.960 117.960 119.013 -1.053 RESID 61 (R): HA 4.066 4.066 4.101 -0.035 RESID 61 (R): CA 56.182 56.182 59.692 -3.510 RESID 61 (R): CB 28.916 28.916 30.202 -1.286 RESID 61 (R): H 9.133 9.133 7.933 1.200 RESID 62 (L): N 118.408 118.408 119.804 -1.396 RESID 62 (L): HA 4.026 4.026 4.160 -0.134 RESID 62 (L): CA 56.080 56.080 57.126 -1.046 RESID 62 (L): CB 38.364 38.364 41.858 -3.494 RESID 62 (L): H 7.817 7.817 7.738 0.079 RESID 63 (V): N 119.177 119.177 120.685 -1.508 RESID 63 (V): HA 3.537 3.537 3.518 0.019 RESID 63 (V): CA 64.501 64.501 67.861 -3.360 RESID 63 (V): CB 28.884 28.884 31.688 -2.804 RESID 63 (V): H 7.368 7.368 7.738 -0.370 RESID 64 (I): N 119.068 119.068 120.072 -1.004 RESID 64 (I): HA 3.540 3.540 3.631 -0.091 RESID 64 (I): CA 64.481 64.481 64.730 -0.249 RESID 64 (I): CB 34.712 34.712 38.105 -3.393 RESID 64 (I): H 8.320 8.320 7.735 0.585 RESID 65 (C): N 119.131 119.131 119.182 -0.051 RESID 65 (C): HA 4.330 4.330 4.100 0.230 RESID 65 (C): CA 60.908 60.908 62.309 -1.401 RESID 65 (C): CB 23.892 23.892 26.470 -2.578 RESID 65 (C): H 9.076 9.076 7.967 1.109 RESID 66 (D): N 120.537 120.537 120.885 -0.348 RESID 66 (D): HA 4.312 4.312 4.378 -0.066 RESID 66 (D): CA 57.764 57.764 57.023 0.741 RESID 66 (D): CB 38.185 38.185 40.687 -2.502 RESID 66 (D): H 8.512 8.512 7.941 0.571 RESID 67 (L): N 119.364 119.364 120.898 -1.534 RESID 67 (L): HA 3.970 3.970 4.026 -0.056 RESID 67 (L): CA 56.986 56.986 58.414 -1.429 RESID 67 (L): CB 32.746 32.746 42.041 -9.295 RESID 67 (L): H 8.971 8.971 8.463 0.508 RESID 69 (E): HA 4.429 4.429 4.099 0.330 RESID 69 (E): CA 55.765 55.765 59.540 -3.775 RESID 69 (E): CB 29.801 29.801 29.447 0.354 RESID 70 (R): N 122.186 122.186 120.039 2.147 RESID 70 (R): HA 4.486 4.486 4.090 0.396 RESID 70 (R): CA 52.533 52.533 59.702 -7.169 RESID 70 (R): CB 30.341 30.341 30.306 0.035 RESID 70 (R): H 8.345 8.345 7.824 0.521 RESID 71 (R): N 121.616 121.616 118.759 2.857 RESID 71 (R): HA 2.624 2.624 4.038 -1.414 RESID 71 (R): CA 54.179 54.179 59.047 -4.868 RESID 71 (R): CB 30.007 30.007 29.386 0.621 RESID 71 (R): H 8.480 8.480 8.613 -0.133 RESID 73 (K): HA 4.072 4.072 4.080 -0.008 RESID 73 (K): CA 55.976 55.976 58.960 -2.984 RESID 73 (K): CB 30.752 30.752 32.541 -1.789 RESID 74 (F): N 115.001 115.001 116.841 -1.840 RESID 74 (F): HA 4.822 4.822 4.348 0.474 RESID 74 (F): CA 55.121 55.121 59.623 -4.502 RESID 74 (F): CB 37.587 37.587 40.409 -2.822 RESID 74 (F): H 8.530 8.530 7.871 0.659 RESID 75 (G): N 110.366 110.366 105.157 5.209 RESID 75 (G): CA 42.004 42.004 44.695 -2.691 RESID 75 (G): H 7.799 7.799 7.721 0.078 RESID 76 (S): N 113.283 113.283 114.517 -1.234 RESID 76 (S): HA 4.523 4.523 4.809 -0.286 RESID 76 (S): CA 54.361 54.361 57.453 -3.092 RESID 76 (S): CB 61.887 61.887 65.252 -3.365 RESID 76 (S): H 8.417 8.417 8.413 0.004 RESID 77 (S): N 114.950 114.950 115.372 -0.422 RESID 77 (S): HA 4.535 4.535 4.662 -0.127 RESID 77 (S): CA 53.833 53.833 57.517 -3.684 RESID 77 (S): CB 63.488 63.488 65.129 -1.641 RESID 77 (S): H 8.428 8.428 7.947 0.481 RESID 78 (K): N 122.032 122.032 124.354 -2.322 RESID 78 (K): HA 4.675 4.675 3.956 0.719 RESID 78 (K): CA 54.127 54.127 59.985 -5.858 RESID 78 (K): CB 29.235 29.235 32.403 -3.168 RESID 78 (K): H 9.044 9.044 8.890 0.154 RESID 79 (E): N 118.232 118.232 119.459 -1.227 RESID 79 (E): HA 4.292 4.292 4.243 0.049 RESID 79 (E): CA 58.104 58.104 59.432 -1.328 RESID 79 (E): CB 26.846 26.846 29.699 -2.853 RESID 79 (E): H 8.795 8.795 7.978 0.817 RESID 80 (I): N 120.491 120.491 120.631 -0.140 RESID 80 (I): HA 3.729 3.729 3.714 0.015 RESID 80 (I): CA 62.466 62.466 65.474 -3.008 RESID 80 (I): CB 36.109 36.109 37.915 -1.806 RESID 80 (I): H 7.892 7.892 7.825 0.067 RESID 81 (D): N 120.491 120.491 120.064 0.427 RESID 81 (D): HA 4.306 4.306 4.369 -0.063 RESID 81 (D): CA 55.374 55.374 57.375 -2.001 RESID 81 (D): CB 37.376 37.376 40.745 -3.369 RESID 81 (D): H 8.424 8.424 8.460 -0.036 RESID 82 (M): N 118.588 118.588 118.146 0.442 RESID 82 (M): HA 4.610 4.610 4.281 0.329 RESID 82 (M): CA 54.472 54.472 59.007 -4.535 RESID 82 (M): CB 29.557 29.557 32.609 -3.052 RESID 82 (M): H 8.215 8.215 8.065 0.150 RESID 83 (A): N 127.525 127.525 123.220 4.305 RESID 83 (A): HA 4.099 4.099 4.241 -0.142 RESID 83 (A): CA 53.908 53.908 55.079 -1.171 RESID 83 (A): CB 14.810 14.810 18.227 -3.417 RESID 83 (A): H 10.165 10.165 7.891 2.274 RESID 84 (I): N 115.968 115.968 119.062 -3.094 RESID 84 (I): HA 3.534 3.534 3.678 -0.144 RESID 84 (I): CA 64.377 64.377 65.570 -1.193 RESID 84 (I): CB 35.417 35.417 38.126 -2.709 RESID 84 (I): H 8.437 8.437 7.654 0.783 RESID 85 (V): N 117.106 117.106 117.471 -0.365 RESID 85 (V): HA 4.045 4.045 3.657 0.388 RESID 85 (V): CA 55.925 55.925 65.928 -10.003 RESID 85 (V): CB 29.185 29.185 31.242 -2.058 RESID 85 (V): H 7.835 7.835 7.858 -0.023 RESID 86 (T): N 116.673 116.673 115.801 0.872 RESID 86 (T): HA 4.181 4.181 3.874 0.307 RESID 86 (T): CA 59.627 59.627 66.009 -6.382 RESID 86 (T): CB 65.856 65.856 68.264 -2.408 RESID 86 (T): H 8.254 8.254 8.426 -0.172 RESID 87 (L): N 121.447 121.447 121.669 -0.222 RESID 87 (L): HA 4.582 4.582 3.953 0.629 RESID 87 (L): CA 56.856 56.856 57.920 -1.064 RESID 87 (L): CB 31.825 31.825 41.419 -9.594 RESID 87 (L): H 7.913 7.913 7.783 0.130 RESID 88 (K): N 119.505 119.505 119.632 -0.127 RESID 88 (K): HA 4.141 4.141 3.476 0.665 RESID 88 (K): CA 56.070 56.070 59.770 -3.700 RESID 88 (K): CB 29.887 29.887 32.294 -2.407 RESID 88 (K): H 7.970 7.970 7.531 0.439 RESID 89 (V): N 119.366 119.366 119.545 -0.179 RESID 89 (V): HA 3.820 3.820 3.602 0.218 RESID 89 (V): CA 56.956 56.956 66.054 -9.098 RESID 89 (V): H 8.082 8.082 8.260 -0.178 RESID 90 (F): N 119.366 119.366 120.258 -0.892 RESID 90 (F): HA 4.424 4.424 3.825 0.599 RESID 90 (F): CA 55.151 55.151 59.542 -4.391 RESID 90 (F): CB 35.630 35.630 38.081 -2.451 RESID 90 (F): H 8.104 8.104 8.462 -0.358 RESID 91 (A): N 118.916 118.916 121.517 -2.601 RESID 91 (A): HA 4.516 4.516 3.544 0.972 RESID 91 (A): CA 54.412 54.412 54.824 -0.412 RESID 91 (A): CB 15.890 15.890 17.902 -2.012 RESID 91 (A): H 8.187 8.187 7.375 0.812 RESID 92 (V): N 113.741 113.741 119.042 -5.301 RESID 92 (V): HA 3.587 3.587 3.686 -0.099 RESID 92 (V): CA 63.579 63.579 66.130 -2.551 RESID 92 (V): CB 30.792 30.792 31.265 -0.473 RESID 92 (V): H 8.196 8.196 7.988 0.208 RESID 93 (A): N 119.366 119.366 120.070 -0.704 RESID 93 (A): HA 4.694 4.694 4.122 0.572 RESID 93 (A): CA 50.281 50.281 54.248 -3.967 RESID 93 (A): CB 16.715 16.715 18.214 -1.499 RESID 93 (A): H 8.564 8.564 8.319 0.245 RESID 94 (G): N 104.958 104.958 106.624 -1.666 RESID 94 (G): CA 43.924 43.924 45.503 -1.579 RESID 94 (G): H 6.940 6.940 7.367 -0.427 RESID 95 (L): N 120.679 120.679 120.807 -0.128 RESID 95 (L): HA 4.005 4.005 3.970 0.035 RESID 95 (L): CA 54.404 54.404 57.105 -2.700 RESID 95 (L): CB 38.225 38.225 41.830 -3.605 RESID 95 (L): H 7.724 7.724 7.575 0.149 RESID 96 (L): N 115.261 115.261 117.265 -2.004 RESID 96 (L): HA 4.275 4.275 4.220 0.055 RESID 96 (L): CA 52.270 52.270 54.767 -2.498 RESID 96 (L): CB 38.686 38.686 42.337 -3.651 RESID 96 (L): H 7.723 7.723 7.553 0.170 RESID 97 (N): N 112.672 112.672 113.143 -0.471 RESID 97 (N): HA 4.241 4.241 4.520 -0.279 RESID 97 (N): CA 51.200 51.200 54.294 -3.094 RESID 97 (N): CB 34.445 34.445 36.841 -2.396 RESID 97 (N): H 6.694 6.694 7.304 -0.610 RESID 98 (M): N 115.968 115.968 117.792 -1.824 RESID 98 (M): HA 4.614 4.614 4.660 -0.046 RESID 98 (M): CA 51.685 51.685 53.526 -1.841 RESID 98 (M): CB 29.808 29.808 31.445 -1.637 RESID 98 (M): H 8.168 8.168 7.660 0.508 RESID 99 (T): N 118.683 118.683 118.894 -0.211 RESID 99 (T): HA 4.184 4.184 4.067 0.117 RESID 99 (T): CA 59.813 59.813 62.887 -3.074 RESID 99 (T): CB 65.438 65.438 69.012 -3.574 RESID 99 (T): H 8.562 8.562 8.293 0.269 RESID 100 (V): HA 4.119 4.119 4.104 0.015 RESID 100 (V): CA 56.702 56.702 61.828 -5.126 RESID 100 (V): H 8.392 8.392 7.913 0.479 RESID 101 (S): N 121.736 121.736 112.301 9.435 RESID 101 (S): HA 4.645 4.645 4.526 0.119 RESID 101 (S): CA 56.852 56.852 60.392 -3.540 RESID 101 (S): CB 61.739 61.739 63.829 -2.090 RESID 101 (S): H 8.079 8.079 8.504 -0.425 RESID 102 (T): N 110.147 110.147 110.668 -0.521 RESID 102 (T): HA 5.450 5.450 5.114 0.336 RESID 102 (T): CA 56.522 56.522 59.954 -3.432 RESID 102 (T): CB 71.007 71.007 72.222 -1.215 RESID 102 (T): H 7.276 7.276 7.495 -0.219 RESID 103 (A): N 124.013 124.013 124.409 -0.396 RESID 103 (A): HA 3.954 3.954 4.062 -0.108 RESID 103 (A): CA 52.278 52.278 55.873 -3.595 RESID 103 (A): CB 15.684 15.684 18.606 -2.922 RESID 103 (A): H 8.433 8.433 8.533 -0.100 RESID 104 (A): N 119.649 119.649 120.536 -0.887 RESID 104 (A): HA 4.286 4.286 4.068 0.218 RESID 104 (A): CA 52.302 52.302 54.621 -2.319 RESID 104 (A): CB 16.520 16.520 18.114 -1.595 RESID 104 (A): H 8.474 8.474 8.256 0.218 RESID 105 (A): N 120.587 120.587 121.486 -0.899 RESID 105 (A): HA 4.264 4.264 3.879 0.385 RESID 105 (A): CA 52.198 52.198 55.215 -3.017 RESID 105 (A): CB 15.745 15.745 18.417 -2.672 RESID 105 (A): H 8.050 8.050 7.751 0.299 RESID 106 (A): N 121.752 121.752 121.217 0.535 RESID 106 (A): HA 3.267 3.267 3.915 -0.648 RESID 106 (A): CA 51.511 51.511 55.023 -3.511 RESID 106 (A): CB 16.048 16.048 18.184 -2.136 RESID 106 (A): H 8.071 8.071 7.846 0.225 RESID 107 (E): N 119.133 119.133 119.316 -0.183 RESID 107 (E): HA 3.859 3.859 3.909 -0.050 RESID 107 (E): CA 57.335 57.335 59.767 -2.432 RESID 107 (E): CB 27.109 27.109 29.705 -2.596 RESID 107 (E): H 8.711 8.711 7.870 0.841 RESID 108 (N): N 118.306 118.306 118.517 -0.211 RESID 108 (N): HA 4.601 4.601 4.487 0.114 RESID 108 (N): CA 53.971 53.971 56.030 -2.059 RESID 108 (N): CB 35.452 35.452 38.384 -2.932 RESID 108 (N): H 8.045 8.045 8.511 -0.466 RESID 109 (M): N 120.038 120.038 119.630 0.408 RESID 109 (M): HA 4.305 4.305 4.134 0.171 RESID 109 (M): CA 55.602 55.602 59.141 -3.539 RESID 109 (M): CB 29.771 29.771 32.626 -2.855 RESID 109 (M): H 8.401 8.401 8.254 0.147 RESID 110 (Y): N 121.616 121.616 120.201 1.415 RESID 110 (Y): HA 3.663 3.663 4.088 -0.425 RESID 110 (Y): CA 58.925 58.925 61.175 -2.250 RESID 110 (Y): CB 35.926 35.926 38.317 -2.391 RESID 110 (Y): H 8.651 8.651 8.421 0.230 RESID 111 (S): N 110.621 110.621 113.830 -3.209 RESID 111 (S): HA 4.540 4.540 4.232 0.308 RESID 111 (S): CA 58.395 58.395 61.680 -3.285 RESID 111 (S): CB 60.600 60.600 63.024 -2.424 RESID 111 (S): H 7.394 7.394 7.967 -0.573 RESID 112 (Q): N 125.643 125.643 121.694 3.949 RESID 112 (Q): HA 4.059 4.059 4.052 0.007 RESID 112 (Q): CA 56.083 56.083 58.603 -2.520 RESID 112 (Q): CB 25.645 25.645 28.754 -3.109 RESID 112 (Q): H 8.774 8.774 8.429 0.345 RESID 113 (M): N 114.866 114.866 115.288 -0.422 RESID 113 (M): HA 4.275 4.275 4.321 -0.046 RESID 113 (M): CA 53.246 53.246 55.890 -2.644 RESID 113 (M): CB 31.365 31.365 33.050 -1.685 RESID 113 (M): H 8.070 8.070 7.871 0.199 RESID 114 (G): N 107.252 107.252 105.384 1.868 RESID 114 (G): CA 42.960 42.960 45.129 -2.169 RESID 114 (G): H 8.012 8.012 7.777 0.235 RESID 115 (L): N 114.939 114.939 117.624 -2.685 RESID 115 (L): HA 3.875 3.875 4.276 -0.401 RESID 115 (L): CA 53.209 53.209 54.320 -1.111 RESID 115 (L): CB 35.458 35.458 41.929 -6.471 RESID 115 (L): H 7.447 7.447 7.535 -0.088 RESID 116 (D): N 116.423 116.423 117.422 -0.999 RESID 116 (D): HA 4.670 4.670 4.816 -0.146 RESID 116 (D): CA 52.303 52.303 52.992 -0.689 RESID 116 (D): CB 37.319 37.319 43.824 -6.505 RESID 116 (D): H 8.518 8.518 7.328 1.190 RESID 117 (T): N 113.582 113.582 109.983 3.599 RESID 117 (T): HA 4.194 4.194 4.481 -0.287 RESID 117 (T): CA 58.925 58.925 61.512 -2.587 RESID 117 (T): CB 67.320 67.320 69.235 -1.915 RESID 117 (T): H 7.240 7.240 8.232 -0.992 RESID 118 (R): N 126.068 126.068 122.488 3.580 RESID 118 (R): HA 4.566 4.566 4.742 -0.176 RESID 118 (R): CA 52.343 52.343 54.084 -1.741 RESID 118 (R): CB 33.708 33.708 31.683 2.025 RESID 118 (R): H 8.711 8.711 7.943 0.768 RESID 119 (P): HA 2.078 2.078 4.563 -2.485 RESID 119 (P): CA 60.043 60.043 62.815 -2.772 RESID 120 (S): N 116.251 116.251 119.246 -2.995 RESID 120 (S): HA 4.385 4.385 4.746 -0.361 RESID 120 (S): CA 55.352 55.352 57.723 -2.371 RESID 120 (S): CB 61.037 61.037 64.837 -3.800 RESID 120 (S): H 8.385 8.385 8.506 -0.121 RESID 121 (M): N 123.171 123.171 120.114 3.057 RESID 121 (M): HA 4.289 4.289 4.618 -0.329 RESID 121 (M): CA 53.282 53.282 55.421 -2.139 RESID 121 (M): CB 30.755 30.755 33.649 -2.894 RESID 121 (M): H 8.297 8.297 8.170 0.127 RESID 122 (K): HA 4.258 4.258 4.087 0.171 RESID 122 (K): CA 53.669 53.669 57.568 -3.899 RESID 123 (E): N 122.135 122.135 118.659 3.476 RESID 123 (E): CA 47.903 47.903 55.930 -8.027 RESID 123 (E): CB 30.404 30.404 31.055 -0.652 RESID 123 (E): H 8.505 8.505 8.401 0.104 RESID 124 (A): N 125.340 125.340 121.792 3.548 RESID 124 (A): HA 4.331 4.331 4.122 0.209 RESID 124 (A): CA 49.833 49.833 52.455 -2.622 RESID 124 (A): CB 16.665 16.665 18.571 -1.906 RESID 124 (A): H 8.422 8.422 8.518 -0.096 RESID 125 (G): N 108.426 108.426 110.890 -2.464 RESID 125 (G): CA 42.741 42.741 44.066 -1.325 RESID 125 (G): H 8.401 8.401 8.567 -0.166 RESID 126 (G): N 109.792 109.792 108.441 1.351 RESID 126 (G): CA 42.247 42.247 44.816 -2.569 RESID 126 (G): H 8.515 8.515 7.705 0.810 RESID 127 (K): N 120.366 120.366 120.935 -0.569 RESID 127 (K): HA 4.321 4.321 4.539 -0.218 RESID 127 (K): CA 53.544 53.544 56.238 -2.694 RESID 127 (K): CB 30.352 30.352 33.760 -3.408 RESID 127 (K): H 8.244 8.244 8.333 -0.089 RESID 128 (E): N 122.270 122.270 125.398 -3.128 RESID 128 (E): CA 56.044 56.044 55.967 0.077 RESID 128 (E): H 8.559 8.559 8.489 0.070 RESID 129 (E): N 122.282 122.282 121.498 0.784 RESID 129 (E): CA 56.536 56.536 55.768 0.768 RESID 129 (E): CB 30.189 30.189 31.003 -0.814 RESID 129 (E): H 8.027 8.027 8.618 -0.591 RESID 130 (G): N 110.258 110.258 111.610 -1.352 RESID 130 (G): CA 41.661 41.661 44.685 -3.025 RESID 130 (G): H 10.190 10.190 8.384 1.806 RESID 132 (P): HA 4.379 4.379 4.493 -0.114 RESID 132 (P): CA 60.469 60.469 62.733 -2.264 RESID 132 (P): CB 29.231 29.231 32.639 -3.408 RESID 133 (Q): N 119.932 119.932 118.178 1.754 RESID 133 (Q): HA 4.319 4.319 4.544 -0.225 RESID 133 (Q): CA 53.249 53.249 55.056 -1.807 RESID 133 (Q): CB 29.655 29.655 30.012 -0.357 RESID 133 (Q): H 8.478 8.478 8.346 0.132 RESID 134 (A): N 124.828 124.828 126.487 -1.659 RESID 134 (A): HA 4.249 4.249 4.240 0.009 RESID 134 (A): CA 49.692 49.692 53.594 -3.902 RESID 134 (A): CB 16.024 16.024 19.223 -3.199 RESID 134 (A): H 8.263 8.263 8.523 -0.260 N HA C CA CB H RESID 4 (G): 5.734 ----- ----- -1.266 ----- 0.075 RESID 5 (A): 2.038 0.361 ----- -2.919 -2.364 0.081 RESID 6 (S): -0.402 -0.387 ----- -1.324 -4.268 0.198 RESID 7 (R): -6.961 ----- ----- -0.486 0.085 -0.746 RESID 8 (D): 0.716 -0.244 ----- -2.012 -14.093 -0.769 RESID 9 (W): 0.923 -0.309 ----- -4.253 -1.823 0.892 RESID 10 (K): -0.501 0.343 ----- -1.216 -4.364 -0.104 RESID 11 (M): 0.950 0.422 ----- -5.232 ----- -0.420 RESID 12 (A): -0.046 0.209 ----- 4.873 -0.482 0.134 RESID 13 (I): -0.077 ----- ----- 0.289 -8.629 0.608 RESID 15 (R): ----- ----- ----- 1.158 ----- ----- RESID 16 (C): -3.245 -0.168 ----- -1.337 2.821 -0.188 RESID 17 (S): 0.148 0.462 ----- -3.360 -2.194 -0.263 RESID 18 (N): -3.225 0.242 ----- -2.608 -2.109 -0.337 RESID 19 (V): 2.439 -0.809 ----- -1.742 -5.365 0.249 RESID 20 (A): 0.930 -0.182 -8.083 -0.640 -3.469 -0.048 RESID 21 (V): 1.328 -0.173 ----- -1.480 -2.260 0.441 RESID 22 (G): 3.615 ----- ----- -1.990 ----- 0.447 RESID 23 (V): 2.316 -0.191 ----- -4.042 -2.385 -0.363 RESID 24 (G): 6.646 ----- ----- -1.890 ----- 1.081 RESID 25 (G): 0.251 ----- ----- -2.742 ----- 0.164 RESID 26 (K): ----- -0.029 ----- -2.208 ----- ----- RESID 27 (S): ----- 0.498 ----- -2.142 1.134 -0.450 RESID 28 (K): 0.930 -0.276 ----- 0.667 -0.819 0.345 RESID 29 (K): -2.119 -0.579 ----- -1.474 -2.275 0.433 RESID 30 (F): 0.396 -0.609 ----- -0.693 -1.760 -0.116 RESID 31 (G): 0.826 ----- ----- -2.553 ----- 0.602 RESID 32 (E): -0.609 -0.042 ----- -1.139 -2.088 0.338 RESID 33 (G): 0.938 ----- ----- -3.414 ----- -0.019 RESID 34 (N): -2.010 -0.602 ----- -0.325 -1.548 -0.006 RESID 35 (F): -1.932 -0.014 ----- -1.652 -1.906 -0.471 RESID 36 (R): -0.395 -0.526 ----- -1.062 4.461 0.192 RESID 37 (W): -3.982 -0.146 ----- -1.968 -1.936 0.105 RESID 38 (A): -3.704 0.485 ----- -1.971 -2.127 0.367 RESID 39 (I): -4.898 0.695 ----- -8.940 -6.833 0.396 RESID 40 (R): 1.910 0.174 ----- -2.470 0.038 -0.049 RESID 41 (M): ----- 0.476 ----- -5.103 -1.883 ----- RESID 42 (A): 2.325 0.658 ----- -2.833 -1.146 0.342 RESID 43 (N): 2.238 0.277 ----- -5.769 -2.479 0.582 RESID 44 (V): -1.689 0.096 ----- -2.947 -2.335 0.761 RESID 45 (S): 0.356 0.172 ----- -2.733 -2.312 0.021 RESID 46 (T): -2.682 0.043 ----- -2.567 -1.844 -0.343 RESID 47 (G): -1.424 ----- ----- -2.195 ----- -0.435 RESID 48 (R): 0.396 0.370 ----- -4.487 0.653 0.377 RESID 49 (E): 5.833 -0.196 ----- -0.196 -2.729 0.762 RESID 50 (P): ----- ----- ----- 2.000 ----- ----- RESID 51 (G): -5.795 ----- ----- -3.100 ----- 0.041 RESID 52 (D): -2.747 -0.312 ----- -2.604 -4.860 -0.743 RESID 53 (I): 6.365 0.042 ----- -4.671 -2.690 0.383 RESID 54 (P): ----- 0.016 ----- -2.551 -3.118 ----- RESID 55 (E): -7.160 0.151 ----- -1.515 2.207 -0.210 RESID 56 (T): -6.109 0.112 ----- -5.010 -1.299 -0.490 RESID 57 (L): -3.920 0.501 ----- -2.868 -4.073 0.252 RESID 58 (D): 1.448 ----- ----- 0.837 -2.685 0.002 RESID 59 (Q): -1.247 -0.103 ----- -2.283 -2.639 0.119 RESID 60 (L): 0.475 0.147 ----- -3.381 5.728 -0.244 RESID 61 (R): -1.053 -0.035 ----- -3.510 -1.286 1.200 RESID 62 (L): -1.396 -0.134 ----- -1.046 -3.494 0.079 RESID 63 (V): -1.508 0.019 ----- -3.360 -2.804 -0.370 RESID 64 (I): -1.004 -0.091 ----- -0.249 -3.393 0.585 RESID 65 (C): -0.051 0.230 ----- -1.401 -2.578 1.109 RESID 66 (D): -0.348 -0.066 ----- 0.741 -2.502 0.571 RESID 67 (L): -1.534 -0.056 ----- -1.429 -9.295 0.508 RESID 69 (E): ----- 0.330 ----- -3.775 0.354 ----- RESID 70 (R): 2.147 0.396 ----- -7.169 0.035 0.521 RESID 71 (R): 2.857 -1.414 ----- -4.868 0.621 -0.133 RESID 73 (K): ----- -0.008 ----- -2.984 -1.789 ----- RESID 74 (F): -1.840 0.474 ----- -4.502 -2.822 0.659 RESID 75 (G): 5.209 ----- ----- -2.691 ----- 0.078 RESID 76 (S): -1.234 -0.286 ----- -3.092 -3.365 0.004 RESID 77 (S): -0.422 -0.127 ----- -3.684 -1.641 0.481 RESID 78 (K): -2.322 0.719 ----- -5.858 -3.168 0.154 RESID 79 (E): -1.227 0.049 ----- -1.328 -2.853 0.817 RESID 80 (I): -0.140 0.015 ----- -3.008 -1.806 0.067 RESID 81 (D): 0.427 -0.063 ----- -2.001 -3.369 -0.036 RESID 82 (M): 0.442 0.329 ----- -4.535 -3.052 0.150 RESID 83 (A): 4.305 -0.142 ----- -1.171 -3.417 2.274 RESID 84 (I): -3.094 -0.144 ----- -1.193 -2.709 0.783 RESID 85 (V): -0.365 0.388 ----- -10.003 -2.058 -0.023 RESID 86 (T): 0.872 0.307 ----- -6.382 -2.408 -0.172 RESID 87 (L): -0.222 0.629 ----- -1.064 -9.594 0.130 RESID 88 (K): -0.127 0.665 ----- -3.700 -2.407 0.439 RESID 89 (V): -0.179 0.218 ----- -9.098 ----- -0.178 RESID 90 (F): -0.892 0.599 ----- -4.391 -2.451 -0.358 RESID 91 (A): -2.601 0.972 ----- -0.412 -2.012 0.812 RESID 92 (V): -5.301 -0.099 ----- -2.551 -0.473 0.208 RESID 93 (A): -0.704 0.572 ----- -3.967 -1.499 0.245 RESID 94 (G): -1.666 ----- ----- -1.579 ----- -0.427 RESID 95 (L): -0.128 0.035 ----- -2.700 -3.605 0.149 RESID 96 (L): -2.004 0.055 ----- -2.498 -3.651 0.170 RESID 97 (N): -0.471 -0.279 ----- -3.094 -2.396 -0.610 RESID 98 (M): -1.824 -0.046 ----- -1.841 -1.637 0.508 RESID 99 (T): -0.211 0.117 ----- -3.074 -3.574 0.269 RESID 100 (V): ----- 0.015 ----- -5.126 ----- 0.479 RESID 101 (S): 9.435 0.119 ----- -3.540 -2.090 -0.425 RESID 102 (T): -0.521 0.336 ----- -3.432 -1.215 -0.219 RESID 103 (A): -0.396 -0.108 ----- -3.595 -2.922 -0.100 RESID 104 (A): -0.887 0.218 ----- -2.319 -1.595 0.218 RESID 105 (A): -0.899 0.385 ----- -3.017 -2.672 0.299 RESID 106 (A): 0.535 -0.648 ----- -3.511 -2.136 0.225 RESID 107 (E): -0.183 -0.050 ----- -2.432 -2.596 0.841 RESID 108 (N): -0.211 0.114 ----- -2.059 -2.932 -0.466 RESID 109 (M): 0.408 0.171 ----- -3.539 -2.855 0.147 RESID 110 (Y): 1.415 -0.425 ----- -2.250 -2.391 0.230 RESID 111 (S): -3.209 0.308 ----- -3.285 -2.424 -0.573 RESID 112 (Q): 3.949 0.007 ----- -2.520 -3.109 0.345 RESID 113 (M): -0.422 -0.046 ----- -2.644 -1.685 0.199 RESID 114 (G): 1.868 ----- ----- -2.169 ----- 0.235 RESID 115 (L): -2.685 -0.401 ----- -1.111 -6.471 -0.088 RESID 116 (D): -0.999 -0.146 ----- -0.689 -6.505 1.190 RESID 117 (T): 3.599 -0.287 ----- -2.587 -1.915 -0.992 RESID 118 (R): 3.580 -0.176 ----- -1.741 2.025 0.768 RESID 119 (P): ----- -2.485 ----- -2.772 ----- ----- RESID 120 (S): -2.995 -0.361 ----- -2.371 -3.800 -0.121 RESID 121 (M): 3.057 -0.329 ----- -2.139 -2.894 0.127 RESID 122 (K): ----- 0.171 ----- -3.899 ----- ----- RESID 123 (E): 3.476 ----- ----- -8.027 -0.652 0.104 RESID 124 (A): 3.548 0.209 ----- -2.622 -1.906 -0.096 RESID 125 (G): -2.464 ----- ----- -1.325 ----- -0.166 RESID 126 (G): 1.351 ----- ----- -2.569 ----- 0.810 RESID 127 (K): -0.569 -0.218 ----- -2.694 -3.408 -0.089 RESID 128 (E): -3.128 ----- ----- 0.077 ----- 0.070 RESID 129 (E): 0.784 ----- ----- 0.768 -0.814 -0.591 RESID 130 (G): -1.352 ----- ----- -3.025 ----- 1.806 RESID 132 (P): ----- -0.114 ----- -2.264 -3.408 ----- RESID 133 (Q): 1.754 -0.225 ----- -1.807 -0.357 0.132 RESID 134 (A): -1.659 0.009 ----- -3.902 -3.199 -0.260 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 116 Average Difference: 0.145 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 106 Average Difference: -0.011 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 8.083 ppm Count: 1 Average Difference: 8.083 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.279 ppm Count: 128 Average Difference: 2.578 +/- 2.034 ppm DATA CS_STAT_INFO CB RMS: 3.455 ppm Count: 105 Average Difference: 2.410 +/- 2.487 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 118 Average Difference: -0.159 +/- 0.500 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 116.928 2.438 RESID 3 (N): HA 4.583 4.583 4.594 -0.011 RESID 3 (N): CA 51.391 51.391 53.001 -1.610 RESID 3 (N): CB 35.712 35.712 39.554 -3.842 RESID 3 (N): H 8.596 8.596 8.158 0.438 RESID 4 (G): N 112.829 112.829 106.964 5.865 RESID 4 (G): CA 42.702 42.702 45.236 -2.534 RESID 4 (G): H 8.073 8.073 8.597 -0.524 RESID 5 (A): N 123.630 123.630 124.171 -0.541 RESID 5 (A): HA 4.403 4.403 4.401 0.002 RESID 5 (A): CA 49.640 49.640 52.098 -2.458 RESID 5 (A): CB 16.414 16.414 19.642 -3.228 RESID 5 (A): H 8.008 8.008 7.773 0.235 RESID 6 (S): N 114.866 114.866 118.384 -3.518 RESID 6 (S): HA 4.270 4.270 4.694 -0.424 RESID 6 (S): CA 56.023 56.023 57.504 -1.481 RESID 6 (S): CB 60.936 60.936 63.586 -2.650 RESID 6 (S): H 8.293 8.293 8.581 -0.288 RESID 7 (R): N 119.250 119.250 123.999 -4.749 RESID 7 (R): CA 59.506 59.506 60.492 -0.986 RESID 7 (R): CB 30.422 30.422 30.272 0.150 RESID 7 (R): H 8.305 8.305 8.332 -0.027 RESID 8 (D): N 119.662 119.662 117.564 2.098 RESID 8 (D): HA 4.153 4.153 4.355 -0.202 RESID 8 (D): CA 56.554 56.554 58.307 -1.753 RESID 8 (D): CB 26.501 26.501 40.198 -13.697 RESID 8 (D): H 7.915 7.915 8.910 -0.995 RESID 9 (W): N 121.861 121.861 121.323 0.538 RESID 9 (W): HA 4.116 4.116 4.471 -0.355 RESID 9 (W): CA 55.962 55.962 59.338 -3.376 RESID 9 (W): CB 28.022 28.022 29.660 -1.638 RESID 9 (W): H 8.222 8.222 7.493 0.729 RESID 10 (K): N 118.681 118.681 119.632 -0.951 RESID 10 (K): HA 4.282 4.282 3.866 0.416 RESID 10 (K): CA 58.899 58.899 60.036 -1.137 RESID 10 (K): CB 28.039 28.039 32.492 -4.453 RESID 10 (K): H 8.003 8.003 8.412 -0.409 RESID 11 (M): N 119.366 119.366 117.783 1.583 RESID 11 (M): HA 4.559 4.559 4.245 0.314 RESID 11 (M): CA 53.485 53.485 58.229 -4.744 RESID 11 (M): H 8.041 8.041 8.515 -0.474 RESID 12 (A): N 122.650 122.650 122.991 -0.341 RESID 12 (A): HA 4.209 4.209 3.971 0.238 RESID 12 (A): CA 59.799 59.799 54.982 4.817 RESID 12 (A): CB 17.772 17.772 18.103 -0.331 RESID 12 (A): H 7.904 7.904 7.630 0.274 RESID 13 (I): N 117.322 117.322 118.548 -1.226 RESID 13 (I): CA 64.578 64.578 63.607 0.971 RESID 13 (I): CB 28.903 28.903 36.461 -7.558 RESID 13 (I): H 8.380 8.380 7.888 0.492 RESID 15 (R): CA 59.916 59.916 58.589 1.327 RESID 16 (C): N 116.263 116.263 120.284 -4.021 RESID 16 (C): HA 4.045 4.045 4.262 -0.217 RESID 16 (C): CA 59.784 59.784 63.728 -3.944 RESID 16 (C): CB 28.810 28.810 27.207 1.603 RESID 16 (C): H 7.799 7.799 8.415 -0.616 RESID 17 (S): N 114.606 114.606 115.587 -0.981 RESID 17 (S): HA 4.952 4.952 4.349 0.603 RESID 17 (S): CA 58.171 58.171 62.050 -3.878 RESID 17 (S): CB 60.740 60.740 62.802 -2.062 RESID 17 (S): H 7.830 7.830 8.797 -0.967 RESID 18 (N): N 116.143 116.143 119.284 -3.141 RESID 18 (N): HA 5.008 5.008 4.561 0.447 RESID 18 (N): CA 50.475 50.475 54.591 -4.116 RESID 18 (N): CB 37.289 37.289 38.950 -1.661 RESID 18 (N): H 7.557 7.557 7.603 -0.046 RESID 19 (V): N 121.616 121.616 114.110 7.506 RESID 19 (V): HA 3.499 3.499 4.205 -0.706 RESID 19 (V): CA 59.730 59.730 63.159 -3.429 RESID 19 (V): CB 29.042 29.042 32.792 -3.750 RESID 19 (V): H 7.919 7.919 7.779 0.140 RESID 20 (A): N 129.139 129.139 125.585 3.554 RESID 20 (A): HA 4.795 4.795 4.475 0.320 RESID 20 (A): C 169.500 169.500 177.940 -8.440 RESID 20 (A): CA 49.415 49.415 50.022 -0.607 RESID 20 (A): CB 17.716 17.716 21.365 -3.649 RESID 20 (A): H 8.150 8.150 7.444 0.706 RESID 21 (V): N 120.390 120.390 117.051 3.339 RESID 21 (V): HA 3.767 3.767 3.385 0.382 RESID 21 (V): CA 63.578 63.578 62.770 0.808 RESID 21 (V): CB 29.746 29.746 31.297 -1.551 RESID 21 (V): H 8.319 8.319 7.900 0.419 RESID 22 (G): N 108.884 108.884 107.394 1.490 RESID 22 (G): CA 41.968 41.968 43.774 -1.806 RESID 22 (G): H 8.221 8.221 7.315 0.906 RESID 23 (V): N 117.439 117.439 118.154 -0.715 RESID 23 (V): HA 4.238 4.238 3.930 0.308 RESID 23 (V): CA 59.088 59.088 64.046 -4.958 RESID 23 (V): CB 30.434 30.434 32.079 -1.645 RESID 23 (V): H 8.003 8.003 8.337 -0.334 RESID 24 (G): N 112.616 112.616 104.936 7.680 RESID 24 (G): CA 42.779 42.779 44.472 -1.693 RESID 24 (G): H 8.716 8.716 7.833 0.883 RESID 25 (G): N 108.753 108.753 109.004 -0.251 RESID 25 (G): CA 42.000 42.000 45.119 -3.119 RESID 25 (G): H 8.286 8.286 8.322 -0.036 RESID 26 (K): HA 4.376 4.376 4.401 -0.025 RESID 26 (K): CA 53.512 53.512 56.135 -2.623 RESID 27 (S): HA 4.922 4.922 4.502 0.420 RESID 27 (S): CA 56.876 56.876 57.866 -0.990 RESID 27 (S): CB 64.578 64.578 62.770 1.808 RESID 27 (S): H 7.831 7.831 8.649 -0.818 RESID 28 (K): N 122.919 122.919 122.629 0.290 RESID 28 (K): HA 4.184 4.184 4.486 -0.302 RESID 28 (K): CA 56.539 56.539 55.455 1.084 RESID 28 (K): CB 33.366 33.366 34.602 -1.236 RESID 28 (K): H 8.589 8.589 7.687 0.902 RESID 29 (K): N 120.917 120.917 120.097 0.820 RESID 29 (K): HA 4.383 4.383 4.342 0.041 RESID 29 (K): CA 53.535 53.535 55.098 -1.563 RESID 29 (K): CB 32.076 32.076 34.349 -2.273 RESID 29 (K): H 8.471 8.471 8.084 0.387 RESID 30 (F): N 119.366 119.366 117.874 1.492 RESID 30 (F): HA 3.858 3.858 4.495 -0.637 RESID 30 (F): CA 58.172 58.172 56.993 1.179 RESID 30 (F): CB 38.242 38.242 40.470 -2.228 RESID 30 (F): H 8.000 8.000 8.077 -0.077 RESID 31 (G): N 106.991 106.991 106.496 0.495 RESID 31 (G): CA 40.936 40.936 45.344 -4.408 RESID 31 (G): H 8.404 8.404 7.823 0.581 RESID 32 (E): N 120.491 120.491 121.031 -0.540 RESID 32 (E): HA 4.112 4.112 4.149 -0.037 RESID 32 (E): CA 58.171 58.171 59.530 -1.359 RESID 32 (E): CB 27.306 27.306 29.348 -2.042 RESID 32 (E): H 9.168 9.168 8.935 0.233 RESID 33 (G): N 109.241 109.241 109.521 -0.280 RESID 33 (G): CA 43.591 43.591 46.830 -3.239 RESID 33 (G): H 8.613 8.613 8.573 0.040 RESID 34 (N): N 118.241 118.241 120.581 -2.340 RESID 34 (N): HA 4.038 4.038 4.400 -0.362 RESID 34 (N): CA 54.463 54.463 55.960 -1.497 RESID 34 (N): CB 36.394 36.394 38.271 -1.877 RESID 34 (N): H 7.897 7.897 7.518 0.379 RESID 35 (F): N 117.116 117.116 119.575 -2.459 RESID 35 (F): HA 4.088 4.088 4.076 0.012 RESID 35 (F): CA 59.312 59.312 61.119 -1.807 RESID 35 (F): CB 35.828 35.828 38.139 -2.311 RESID 35 (F): H 7.180 7.180 7.745 -0.565 RESID 36 (R): N 117.825 117.825 117.908 -0.083 RESID 36 (R): HA 3.572 3.572 4.008 -0.436 RESID 36 (R): CA 58.242 58.242 59.129 -0.887 RESID 36 (R): CB 33.997 33.997 29.568 4.429 RESID 36 (R): H 8.278 8.278 8.426 -0.148 RESID 37 (W): N 118.845 118.845 122.152 -3.307 RESID 37 (W): HA 4.134 4.134 4.292 -0.158 RESID 37 (W): CA 58.900 58.900 61.394 -2.494 RESID 37 (W): CB 27.449 27.449 29.213 -1.764 RESID 37 (W): H 8.106 8.106 7.908 0.198 RESID 38 (A): N 119.609 119.609 122.226 -2.617 RESID 38 (A): HA 4.429 4.429 3.440 0.989 RESID 38 (A): CA 52.894 52.894 54.621 -1.728 RESID 38 (A): CB 16.399 16.399 18.543 -2.144 RESID 38 (A): H 8.332 8.332 7.923 0.409 RESID 39 (I): N 114.866 114.866 118.984 -4.118 RESID 39 (I): HA 4.364 4.364 3.523 0.841 RESID 39 (I): CA 55.584 55.584 65.570 -9.986 RESID 39 (I): CB 31.492 31.492 37.562 -6.070 RESID 39 (I): H 8.161 8.161 8.580 -0.419 RESID 40 (R): N 120.240 120.240 119.452 0.788 RESID 40 (R): HA 4.066 4.066 3.814 0.252 RESID 40 (R): CA 56.639 56.639 59.848 -3.209 RESID 40 (R): CB 29.809 29.809 30.020 -0.211 RESID 40 (R): H 8.446 8.446 7.607 0.839 RESID 41 (M): HA 4.305 4.305 3.943 0.362 RESID 41 (M): CA 53.585 53.585 58.700 -5.114 RESID 41 (M): CB 29.902 29.902 32.220 -2.318 RESID 42 (A): N 122.782 122.782 120.287 2.495 RESID 42 (A): HA 4.548 4.548 3.976 0.572 RESID 42 (A): CA 52.276 52.276 54.833 -2.557 RESID 42 (A): CB 16.860 16.860 18.204 -1.344 RESID 42 (A): H 8.556 8.556 7.629 0.927 RESID 43 (N): N 119.366 119.366 117.047 2.319 RESID 43 (N): HA 4.694 4.694 4.474 0.220 RESID 43 (N): CA 50.337 50.337 55.720 -5.383 RESID 43 (N): CB 35.691 35.691 38.458 -2.767 RESID 43 (N): H 8.613 8.613 8.283 0.330 RESID 44 (V): N 118.466 118.466 118.946 -0.480 RESID 44 (V): HA 3.899 3.899 3.934 -0.035 RESID 44 (V): CA 63.094 63.094 65.358 -2.264 RESID 44 (V): CB 28.921 28.921 32.319 -3.398 RESID 44 (V): H 8.464 8.464 7.770 0.694 RESID 45 (S): N 113.763 113.763 115.765 -2.002 RESID 45 (S): HA 4.328 4.328 4.108 0.220 RESID 45 (S): CA 58.553 58.553 61.295 -2.742 RESID 45 (S): CB 61.343 61.343 63.417 -2.074 RESID 45 (S): H 7.963 7.963 8.389 -0.426 RESID 46 (T): N 106.729 106.729 110.490 -3.761 RESID 46 (T): HA 4.602 4.602 4.563 0.039 RESID 46 (T): CA 58.026 58.026 61.023 -2.997 RESID 46 (T): CB 67.285 67.285 69.278 -1.993 RESID 46 (T): H 7.560 7.560 7.749 -0.189 RESID 47 (G): N 109.384 109.384 110.540 -1.156 RESID 47 (G): CA 43.809 43.809 45.709 -1.900 RESID 47 (G): H 7.539 7.539 7.801 -0.262 RESID 48 (R): N 120.563 120.563 120.967 -0.404 RESID 48 (R): HA 4.353 4.353 4.363 -0.010 RESID 48 (R): CA 52.339 52.339 56.505 -4.166 RESID 48 (R): CB 29.760 29.760 30.833 -1.073 RESID 48 (R): H 8.220 8.220 8.055 0.165 RESID 49 (E): N 122.874 122.874 120.934 1.940 RESID 49 (E): HA 4.322 4.322 4.045 0.277 RESID 49 (E): CA 54.134 54.134 56.911 -2.777 RESID 49 (E): CB 29.104 29.104 29.499 -0.395 RESID 49 (E): H 8.661 8.661 8.488 0.173 RESID 50 (P): CA 65.894 65.894 63.794 2.100 RESID 51 (G): N 102.859 102.859 109.048 -6.189 RESID 51 (G): CA 42.077 42.077 45.003 -2.926 RESID 51 (G): H 8.368 8.368 7.933 0.435 RESID 52 (D): N 120.491 120.491 122.876 -2.385 RESID 52 (D): HA 4.380 4.380 4.668 -0.288 RESID 52 (D): CA 51.681 51.681 54.038 -2.357 RESID 52 (D): CB 37.801 37.801 44.524 -6.723 RESID 52 (D): H 7.204 7.204 7.945 -0.741 RESID 53 (I): N 127.662 127.662 122.669 4.993 RESID 53 (I): HA 4.530 4.530 4.366 0.164 RESID 53 (I): CA 54.127 54.127 59.483 -5.356 RESID 53 (I): CB 35.495 35.495 39.535 -4.040 RESID 53 (I): H 8.255 8.255 7.960 0.295 RESID 54 (P): HA 4.486 4.486 4.581 -0.095 RESID 54 (P): CA 60.119 60.119 63.040 -2.921 RESID 54 (P): CB 28.795 28.795 32.651 -3.856 RESID 55 (E): N 117.116 117.116 120.920 -3.804 RESID 55 (E): HA 4.506 4.506 4.513 -0.007 RESID 55 (E): CA 54.283 54.283 56.180 -1.897 RESID 55 (E): CB 29.682 29.682 29.985 -0.303 RESID 55 (E): H 8.580 8.580 8.424 0.156 RESID 56 (T): N 105.122 105.122 113.104 -7.982 RESID 56 (T): HA 4.832 4.832 4.507 0.325 RESID 56 (T): CA 55.381 55.381 61.389 -6.008 RESID 56 (T): CB 70.771 70.771 71.145 -0.374 RESID 56 (T): H 7.367 7.367 7.787 -0.420 RESID 57 (L): N 122.564 122.564 127.031 -4.467 RESID 57 (L): HA 4.432 4.432 4.035 0.397 RESID 57 (L): CA 55.409 55.409 57.216 -1.807 RESID 57 (L): CB 37.861 37.861 41.612 -3.751 RESID 57 (L): H 9.222 9.222 8.889 0.333 RESID 58 (D): N 119.366 119.366 118.386 0.980 RESID 58 (D): CA 58.280 58.280 57.690 0.591 RESID 58 (D): CB 37.357 37.357 40.842 -3.485 RESID 58 (D): H 8.570 8.570 8.480 0.090 RESID 59 (Q): N 118.241 118.241 119.758 -1.517 RESID 59 (Q): HA 4.032 4.032 4.099 -0.067 RESID 59 (Q): CA 55.917 55.917 58.853 -2.936 RESID 59 (Q): CB 26.074 26.074 28.766 -2.692 RESID 59 (Q): H 7.823 7.823 7.557 0.266 RESID 60 (L): N 121.691 121.691 120.800 0.891 RESID 60 (L): HA 4.079 4.079 3.948 0.131 RESID 60 (L): CA 55.271 55.271 58.715 -3.444 RESID 60 (L): CB 47.637 47.637 41.903 5.734 RESID 60 (L): H 8.187 8.187 8.242 -0.055 RESID 61 (R): N 117.960 117.960 119.056 -1.096 RESID 61 (R): HA 4.066 4.066 4.056 0.010 RESID 61 (R): CA 56.182 56.182 59.301 -3.119 RESID 61 (R): CB 28.916 28.916 29.878 -0.962 RESID 61 (R): H 9.133 9.133 7.877 1.256 RESID 62 (L): N 118.408 118.408 119.742 -1.334 RESID 62 (L): HA 4.026 4.026 4.146 -0.120 RESID 62 (L): CA 56.080 56.080 57.606 -1.526 RESID 62 (L): CB 38.364 38.364 40.980 -2.616 RESID 62 (L): H 7.817 7.817 7.860 -0.043 RESID 63 (V): N 119.177 119.177 120.387 -1.210 RESID 63 (V): HA 3.537 3.537 3.627 -0.090 RESID 63 (V): CA 64.501 64.501 67.011 -2.510 RESID 63 (V): CB 28.884 28.884 31.136 -2.252 RESID 63 (V): H 7.368 7.368 7.807 -0.439 RESID 64 (I): N 119.068 119.068 119.929 -0.861 RESID 64 (I): HA 3.540 3.540 3.617 -0.077 RESID 64 (I): CA 64.481 64.481 65.641 -1.160 RESID 64 (I): CB 34.712 34.712 37.507 -2.795 RESID 64 (I): H 8.320 8.320 7.809 0.511 RESID 65 (C): N 119.131 119.131 119.290 -0.159 RESID 65 (C): HA 4.330 4.330 4.204 0.126 RESID 65 (C): CA 60.908 60.908 63.769 -2.861 RESID 65 (C): CB 23.892 23.892 26.604 -2.712 RESID 65 (C): H 9.076 9.076 7.953 1.123 RESID 66 (D): N 120.537 120.537 121.207 -0.670 RESID 66 (D): HA 4.312 4.312 4.393 -0.081 RESID 66 (D): CA 57.764 57.764 57.264 0.500 RESID 66 (D): CB 38.185 38.185 40.857 -2.672 RESID 66 (D): H 8.512 8.512 8.247 0.265 RESID 67 (L): N 119.364 119.364 120.373 -1.009 RESID 67 (L): HA 3.970 3.970 3.918 0.052 RESID 67 (L): CA 56.986 56.986 57.911 -0.925 RESID 67 (L): CB 32.746 32.746 41.748 -9.002 RESID 67 (L): H 8.971 8.971 8.421 0.550 RESID 69 (E): HA 4.429 4.429 4.015 0.414 RESID 69 (E): CA 55.765 55.765 59.119 -3.354 RESID 69 (E): CB 29.801 29.801 29.609 0.192 RESID 70 (R): N 122.186 122.186 119.135 3.051 RESID 70 (R): HA 4.486 4.486 4.064 0.422 RESID 70 (R): CA 52.533 52.533 59.087 -6.554 RESID 70 (R): CB 30.341 30.341 30.281 0.060 RESID 70 (R): H 8.345 8.345 7.774 0.571 RESID 71 (R): N 121.616 121.616 118.346 3.270 RESID 71 (R): HA 2.624 2.624 4.087 -1.463 RESID 71 (R): CA 54.179 54.179 59.292 -5.113 RESID 71 (R): CB 30.007 30.007 29.486 0.521 RESID 71 (R): H 8.480 8.480 8.649 -0.169 RESID 73 (K): HA 4.072 4.072 4.108 -0.036 RESID 73 (K): CA 55.976 55.976 58.748 -2.772 RESID 73 (K): CB 30.752 30.752 32.591 -1.839 RESID 74 (F): N 115.001 115.001 117.904 -2.903 RESID 74 (F): HA 4.822 4.822 4.397 0.425 RESID 74 (F): CA 55.121 55.121 58.885 -3.764 RESID 74 (F): CB 37.587 37.587 40.243 -2.656 RESID 74 (F): H 8.530 8.530 7.725 0.805 RESID 75 (G): N 110.366 110.366 107.062 3.304 RESID 75 (G): CA 42.004 42.004 44.309 -2.305 RESID 75 (G): H 7.799 7.799 7.585 0.214 RESID 76 (S): N 113.283 113.283 115.737 -2.454 RESID 76 (S): HA 4.523 4.523 4.709 -0.186 RESID 76 (S): CA 54.361 54.361 57.867 -3.506 RESID 76 (S): CB 61.887 61.887 64.336 -2.449 RESID 76 (S): H 8.417 8.417 8.421 -0.004 RESID 77 (S): N 114.950 114.950 120.437 -5.487 RESID 77 (S): HA 4.535 4.535 4.849 -0.314 RESID 77 (S): CA 53.833 53.833 56.863 -3.030 RESID 77 (S): CB 63.488 63.488 65.764 -2.276 RESID 77 (S): H 8.428 8.428 8.467 -0.039 RESID 78 (K): N 122.032 122.032 122.487 -0.455 RESID 78 (K): HA 4.675 4.675 4.016 0.659 RESID 78 (K): CA 54.127 54.127 60.146 -6.019 RESID 78 (K): CB 29.235 29.235 32.324 -3.088 RESID 78 (K): H 9.044 9.044 8.899 0.145 RESID 79 (E): N 118.232 118.232 119.406 -1.174 RESID 79 (E): HA 4.292 4.292 4.226 0.066 RESID 79 (E): CA 58.104 58.104 59.380 -1.276 RESID 79 (E): CB 26.846 26.846 29.712 -2.866 RESID 79 (E): H 8.795 8.795 8.261 0.534 RESID 80 (I): N 120.491 120.491 120.097 0.394 RESID 80 (I): HA 3.729 3.729 3.630 0.099 RESID 80 (I): CA 62.466 62.466 65.659 -3.193 RESID 80 (I): CB 36.109 36.109 37.659 -1.550 RESID 80 (I): H 7.892 7.892 7.949 -0.057 RESID 81 (D): N 120.491 120.491 120.401 0.090 RESID 81 (D): HA 4.306 4.306 4.427 -0.121 RESID 81 (D): CA 55.374 55.374 57.316 -1.942 RESID 81 (D): CB 37.376 37.376 40.396 -3.020 RESID 81 (D): H 8.424 8.424 8.407 0.017 RESID 82 (M): N 118.588 118.588 118.697 -0.109 RESID 82 (M): HA 4.610 4.610 4.154 0.456 RESID 82 (M): CA 54.472 54.472 58.696 -4.224 RESID 82 (M): CB 29.557 29.557 32.531 -2.974 RESID 82 (M): H 8.215 8.215 7.814 0.401 RESID 83 (A): N 127.525 127.525 123.834 3.691 RESID 83 (A): HA 4.099 4.099 4.308 -0.209 RESID 83 (A): CA 53.908 53.908 55.097 -1.189 RESID 83 (A): CB 14.810 14.810 18.371 -3.561 RESID 83 (A): H 10.165 10.165 7.878 2.287 RESID 84 (I): N 115.968 115.968 119.236 -3.268 RESID 84 (I): HA 3.534 3.534 3.693 -0.159 RESID 84 (I): CA 64.377 64.377 64.381 -0.004 RESID 84 (I): CB 35.417 35.417 38.262 -2.845 RESID 84 (I): H 8.437 8.437 7.624 0.813 RESID 85 (V): N 117.106 117.106 119.343 -2.237 RESID 85 (V): HA 4.045 4.045 3.502 0.543 RESID 85 (V): CA 55.925 55.925 67.362 -11.437 RESID 85 (V): CB 29.185 29.185 31.639 -2.454 RESID 85 (V): H 7.835 7.835 7.997 -0.162 RESID 86 (T): N 116.673 116.673 114.697 1.976 RESID 86 (T): HA 4.181 4.181 3.886 0.295 RESID 86 (T): CA 59.627 59.627 66.542 -6.915 RESID 86 (T): CB 65.856 65.856 68.612 -2.756 RESID 86 (T): H 8.254 8.254 7.719 0.535 RESID 87 (L): N 121.447 121.447 121.964 -0.517 RESID 87 (L): HA 4.582 4.582 4.090 0.492 RESID 87 (L): CA 56.856 56.856 57.774 -0.918 RESID 87 (L): CB 31.825 31.825 41.763 -9.938 RESID 87 (L): H 7.913 7.913 8.023 -0.110 RESID 88 (K): N 119.505 119.505 119.971 -0.466 RESID 88 (K): HA 4.141 4.141 3.551 0.590 RESID 88 (K): CA 56.070 56.070 59.598 -3.528 RESID 88 (K): CB 29.887 29.887 32.258 -2.370 RESID 88 (K): H 7.970 7.970 7.566 0.404 RESID 89 (V): N 119.366 119.366 120.088 -0.722 RESID 89 (V): HA 3.820 3.820 3.686 0.134 RESID 89 (V): CA 56.956 56.956 66.086 -9.130 RESID 89 (V): H 8.082 8.082 8.095 -0.013 RESID 90 (F): N 119.366 119.366 120.502 -1.136 RESID 90 (F): HA 4.424 4.424 4.037 0.387 RESID 90 (F): CA 55.151 55.151 59.414 -4.263 RESID 90 (F): CB 35.630 35.630 38.192 -2.562 RESID 90 (F): H 8.104 8.104 8.298 -0.194 RESID 91 (A): N 118.916 118.916 121.054 -2.138 RESID 91 (A): HA 4.516 4.516 3.552 0.964 RESID 91 (A): CA 54.412 54.412 54.658 -0.246 RESID 91 (A): CB 15.890 15.890 18.124 -2.234 RESID 91 (A): H 8.187 8.187 7.416 0.771 RESID 92 (V): N 113.741 113.741 118.295 -4.554 RESID 92 (V): HA 3.587 3.587 3.613 -0.026 RESID 92 (V): CA 63.579 63.579 66.598 -3.019 RESID 92 (V): CB 30.792 30.792 31.583 -0.791 RESID 92 (V): H 8.196 8.196 8.342 -0.146 RESID 93 (A): N 119.366 119.366 120.727 -1.361 RESID 93 (A): HA 4.694 4.694 4.342 0.352 RESID 93 (A): CA 50.281 50.281 54.672 -4.391 RESID 93 (A): CB 16.715 16.715 18.257 -1.542 RESID 93 (A): H 8.564 8.564 8.149 0.415 RESID 94 (G): N 104.958 104.958 106.585 -1.627 RESID 94 (G): CA 43.924 43.924 45.620 -1.696 RESID 94 (G): H 6.940 6.940 7.633 -0.693 RESID 95 (L): N 120.679 120.679 121.331 -0.652 RESID 95 (L): HA 4.005 4.005 3.993 0.012 RESID 95 (L): CA 54.404 54.404 57.112 -2.708 RESID 95 (L): CB 38.225 38.225 41.858 -3.633 RESID 95 (L): H 7.724 7.724 7.499 0.225 RESID 96 (L): N 115.261 115.261 116.663 -1.402 RESID 96 (L): HA 4.275 4.275 4.290 -0.015 RESID 96 (L): CA 52.270 52.270 54.784 -2.514 RESID 96 (L): CB 38.686 38.686 42.286 -3.600 RESID 96 (L): H 7.723 7.723 7.743 -0.020 RESID 97 (N): N 112.672 112.672 114.583 -1.911 RESID 97 (N): HA 4.241 4.241 4.450 -0.209 RESID 97 (N): CA 51.200 51.200 54.368 -3.168 RESID 97 (N): CB 34.445 34.445 36.546 -2.101 RESID 97 (N): H 6.694 6.694 7.408 -0.714 RESID 98 (M): N 115.968 115.968 119.020 -3.052 RESID 98 (M): HA 4.614 4.614 4.283 0.331 RESID 98 (M): CA 51.685 51.685 57.046 -5.361 RESID 98 (M): CB 29.808 29.808 32.678 -2.870 RESID 98 (M): H 8.168 8.168 7.757 0.411 RESID 99 (T): N 118.683 118.683 114.602 4.081 RESID 99 (T): HA 4.184 4.184 4.514 -0.330 RESID 99 (T): CA 59.813 59.813 60.738 -0.925 RESID 99 (T): CB 65.438 65.438 68.800 -3.362 RESID 99 (T): H 8.562 8.562 8.275 0.287 RESID 100 (V): HA 4.119 4.119 4.298 -0.179 RESID 100 (V): CA 56.702 56.702 62.355 -5.654 RESID 100 (V): H 8.392 8.392 7.777 0.615 RESID 101 (S): N 121.736 121.736 120.652 1.084 RESID 101 (S): HA 4.645 4.645 4.622 0.023 RESID 101 (S): CA 56.852 56.852 58.385 -1.533 RESID 101 (S): CB 61.739 61.739 63.175 -1.436 RESID 101 (S): H 8.079 8.079 8.973 -0.894 RESID 102 (T): N 110.147 110.147 109.855 0.292 RESID 102 (T): HA 5.450 5.450 4.911 0.539 RESID 102 (T): CA 56.522 56.522 60.303 -3.781 RESID 102 (T): CB 71.007 71.007 71.221 -0.214 RESID 102 (T): H 7.276 7.276 7.350 -0.074 RESID 103 (A): N 124.013 124.013 128.653 -4.640 RESID 103 (A): HA 3.954 3.954 4.090 -0.136 RESID 103 (A): CA 52.278 52.278 55.474 -3.196 RESID 103 (A): CB 15.684 15.684 18.858 -3.174 RESID 103 (A): H 8.433 8.433 8.570 -0.137 RESID 104 (A): N 119.649 119.649 120.583 -0.934 RESID 104 (A): HA 4.286 4.286 4.027 0.259 RESID 104 (A): CA 52.302 52.302 54.590 -2.288 RESID 104 (A): CB 16.520 16.520 18.214 -1.694 RESID 104 (A): H 8.474 8.474 8.274 0.200 RESID 105 (A): N 120.587 120.587 120.918 -0.331 RESID 105 (A): HA 4.264 4.264 4.055 0.209 RESID 105 (A): CA 52.198 52.198 54.779 -2.581 RESID 105 (A): CB 15.745 15.745 18.327 -2.582 RESID 105 (A): H 8.050 8.050 7.803 0.247 RESID 106 (A): N 121.752 121.752 121.400 0.352 RESID 106 (A): HA 3.267 3.267 4.020 -0.753 RESID 106 (A): CA 51.511 51.511 55.301 -3.791 RESID 106 (A): CB 16.048 16.048 17.972 -1.924 RESID 106 (A): H 8.071 8.071 7.916 0.155 RESID 107 (E): N 119.133 119.133 119.189 -0.056 RESID 107 (E): HA 3.859 3.859 4.022 -0.163 RESID 107 (E): CA 57.335 57.335 59.658 -2.323 RESID 107 (E): CB 27.109 27.109 29.558 -2.450 RESID 107 (E): H 8.711 8.711 7.936 0.775 RESID 108 (N): N 118.306 118.306 118.702 -0.396 RESID 108 (N): HA 4.601 4.601 4.549 0.052 RESID 108 (N): CA 53.971 53.971 55.660 -1.689 RESID 108 (N): CB 35.452 35.452 38.339 -2.887 RESID 108 (N): H 8.045 8.045 8.203 -0.158 RESID 109 (M): N 120.038 120.038 119.938 0.100 RESID 109 (M): HA 4.305 4.305 4.237 0.068 RESID 109 (M): CA 55.602 55.602 57.864 -2.261 RESID 109 (M): CB 29.771 29.771 31.922 -2.151 RESID 109 (M): H 8.401 8.401 8.071 0.330 RESID 110 (Y): N 121.616 121.616 120.811 0.805 RESID 110 (Y): HA 3.663 3.663 4.104 -0.441 RESID 110 (Y): CA 58.925 58.925 61.763 -2.838 RESID 110 (Y): CB 35.926 35.926 38.174 -2.248 RESID 110 (Y): H 8.651 8.651 8.744 -0.093 RESID 111 (S): N 110.621 110.621 114.485 -3.864 RESID 111 (S): HA 4.540 4.540 4.069 0.471 RESID 111 (S): CA 58.395 58.395 61.642 -3.247 RESID 111 (S): CB 60.600 60.600 62.956 -2.356 RESID 111 (S): H 7.394 7.394 8.082 -0.688 RESID 112 (Q): N 125.643 125.643 122.236 3.407 RESID 112 (Q): HA 4.059 4.059 4.056 0.003 RESID 112 (Q): CA 56.083 56.083 58.403 -2.320 RESID 112 (Q): CB 25.645 25.645 28.788 -3.143 RESID 112 (Q): H 8.774 8.774 8.034 0.740 RESID 113 (M): N 114.866 114.866 117.453 -2.587 RESID 113 (M): HA 4.275 4.275 4.359 -0.084 RESID 113 (M): CA 53.246 53.246 56.684 -3.438 RESID 113 (M): CB 31.365 31.365 33.750 -2.385 RESID 113 (M): H 8.070 8.070 7.672 0.398 RESID 114 (G): N 107.252 107.252 105.991 1.261 RESID 114 (G): CA 42.960 42.960 45.306 -2.346 RESID 114 (G): H 8.012 8.012 7.733 0.279 RESID 115 (L): N 114.939 114.939 118.418 -3.479 RESID 115 (L): HA 3.875 3.875 4.202 -0.327 RESID 115 (L): CA 53.209 53.209 55.026 -1.817 RESID 115 (L): CB 35.458 35.458 41.804 -6.346 RESID 115 (L): H 7.447 7.447 7.667 -0.220 RESID 116 (D): N 116.423 116.423 117.660 -1.237 RESID 116 (D): HA 4.670 4.670 4.589 0.081 RESID 116 (D): CA 52.303 52.303 54.069 -1.766 RESID 116 (D): CB 37.319 37.319 42.499 -5.180 RESID 116 (D): H 8.518 8.518 7.277 1.241 RESID 117 (T): N 113.582 113.582 116.422 -2.840 RESID 117 (T): HA 4.194 4.194 4.102 0.092 RESID 117 (T): CA 58.925 58.925 65.139 -6.214 RESID 117 (T): CB 67.320 67.320 69.250 -1.930 RESID 117 (T): H 7.240 7.240 8.476 -1.236 RESID 118 (R): N 126.068 126.068 119.896 6.172 RESID 118 (R): HA 4.566 4.566 4.785 -0.219 RESID 118 (R): CA 52.343 52.343 53.208 -0.865 RESID 118 (R): CB 33.708 33.708 32.503 1.205 RESID 118 (R): H 8.711 8.711 7.941 0.770 RESID 119 (P): HA 2.078 2.078 4.557 -2.479 RESID 119 (P): CA 60.043 60.043 62.855 -2.812 RESID 120 (S): N 116.251 116.251 117.138 -0.887 RESID 120 (S): HA 4.385 4.385 4.665 -0.280 RESID 120 (S): CA 55.352 55.352 57.438 -2.087 RESID 120 (S): CB 61.037 61.037 65.222 -4.185 RESID 120 (S): H 8.385 8.385 8.328 0.057 RESID 121 (M): N 123.171 123.171 121.228 1.943 RESID 121 (M): HA 4.289 4.289 4.670 -0.381 RESID 121 (M): CA 53.282 53.282 55.651 -2.369 RESID 121 (M): CB 30.755 30.755 33.644 -2.889 RESID 121 (M): H 8.297 8.297 8.569 -0.272 RESID 122 (K): HA 4.258 4.258 4.442 -0.184 RESID 122 (K): CA 53.669 53.669 56.852 -3.183 RESID 123 (E): N 122.135 122.135 124.479 -2.344 RESID 123 (E): CA 47.903 47.903 56.346 -8.443 RESID 123 (E): CB 30.404 30.404 29.115 1.289 RESID 123 (E): H 8.505 8.505 8.665 -0.160 RESID 124 (A): N 125.340 125.340 124.359 0.981 RESID 124 (A): HA 4.331 4.331 4.447 -0.116 RESID 124 (A): CA 49.833 49.833 52.218 -2.385 RESID 124 (A): CB 16.665 16.665 19.872 -3.207 RESID 124 (A): H 8.422 8.422 8.042 0.380 RESID 125 (G): N 108.426 108.426 106.740 1.686 RESID 125 (G): CA 42.741 42.741 44.670 -1.929 RESID 125 (G): H 8.401 8.401 8.003 0.398 RESID 126 (G): N 109.792 109.792 108.877 0.915 RESID 126 (G): CA 42.247 42.247 44.923 -2.676 RESID 126 (G): H 8.515 8.515 8.331 0.184 RESID 127 (K): N 120.366 120.366 121.283 -0.917 RESID 127 (K): HA 4.321 4.321 4.551 -0.230 RESID 127 (K): CA 53.544 53.544 55.895 -2.351 RESID 127 (K): CB 30.352 30.352 32.523 -2.171 RESID 127 (K): H 8.244 8.244 8.190 0.054 RESID 128 (E): N 122.270 122.270 123.315 -1.045 RESID 128 (E): CA 56.044 56.044 56.633 -0.589 RESID 128 (E): H 8.559 8.559 8.558 0.001 RESID 129 (E): N 122.282 122.282 121.702 0.580 RESID 129 (E): CA 56.536 56.536 55.743 0.793 RESID 129 (E): CB 30.189 30.189 31.082 -0.894 RESID 129 (E): H 8.027 8.027 8.476 -0.449 RESID 130 (G): N 110.258 110.258 111.080 -0.822 RESID 130 (G): CA 41.661 41.661 44.575 -2.913 RESID 130 (G): H 10.190 10.190 8.398 1.792 RESID 132 (P): HA 4.379 4.379 4.301 0.078 RESID 132 (P): CA 60.469 60.469 63.720 -3.251 RESID 132 (P): CB 29.231 29.231 32.267 -3.037 RESID 133 (Q): N 119.932 119.932 118.059 1.873 RESID 133 (Q): HA 4.319 4.319 4.159 0.160 RESID 133 (Q): CA 53.249 53.249 55.602 -2.353 RESID 133 (Q): CB 29.655 29.655 28.046 1.609 RESID 133 (Q): H 8.478 8.478 8.353 0.125 RESID 134 (A): N 124.828 124.828 123.730 1.098 RESID 134 (A): HA 4.249 4.249 4.384 -0.135 RESID 134 (A): CA 49.692 49.692 52.407 -2.715 RESID 134 (A): CB 16.024 16.024 18.211 -2.187 RESID 134 (A): H 8.263 8.263 8.396 -0.133 N HA C CA CB H RESID 4 (G): 5.865 ----- ----- -2.534 ----- -0.524 RESID 5 (A): -0.541 0.002 ----- -2.458 -3.228 0.235 RESID 6 (S): -3.518 -0.424 ----- -1.481 -2.650 -0.288 RESID 7 (R): -4.749 ----- ----- -0.986 0.150 -0.027 RESID 8 (D): 2.098 -0.202 ----- -1.753 -13.697 -0.995 RESID 9 (W): 0.538 -0.355 ----- -3.376 -1.638 0.729 RESID 10 (K): -0.951 0.416 ----- -1.137 -4.453 -0.409 RESID 11 (M): 1.583 0.314 ----- -4.744 ----- -0.474 RESID 12 (A): -0.341 0.238 ----- 4.817 -0.331 0.274 RESID 13 (I): -1.226 ----- ----- 0.971 -7.558 0.492 RESID 15 (R): ----- ----- ----- 1.327 ----- ----- RESID 16 (C): -4.021 -0.217 ----- -3.944 1.603 -0.616 RESID 17 (S): -0.981 0.603 ----- -3.878 -2.062 -0.967 RESID 18 (N): -3.141 0.447 ----- -4.116 -1.661 -0.046 RESID 19 (V): 7.506 -0.706 ----- -3.429 -3.750 0.140 RESID 20 (A): 3.554 0.320 -8.440 -0.607 -3.649 0.706 RESID 21 (V): 3.339 0.382 ----- 0.808 -1.551 0.419 RESID 22 (G): 1.490 ----- ----- -1.806 ----- 0.906 RESID 23 (V): -0.715 0.308 ----- -4.958 -1.645 -0.334 RESID 24 (G): 7.680 ----- ----- -1.693 ----- 0.883 RESID 25 (G): -0.251 ----- ----- -3.119 ----- -0.036 RESID 26 (K): ----- -0.025 ----- -2.623 ----- ----- RESID 27 (S): ----- 0.420 ----- -0.990 1.808 -0.818 RESID 28 (K): 0.290 -0.302 ----- 1.084 -1.236 0.902 RESID 29 (K): 0.820 0.041 ----- -1.563 -2.273 0.387 RESID 30 (F): 1.492 -0.637 ----- 1.179 -2.228 -0.077 RESID 31 (G): 0.495 ----- ----- -4.408 ----- 0.581 RESID 32 (E): -0.540 -0.037 ----- -1.359 -2.042 0.233 RESID 33 (G): -0.280 ----- ----- -3.239 ----- 0.040 RESID 34 (N): -2.340 -0.362 ----- -1.497 -1.877 0.379 RESID 35 (F): -2.459 0.012 ----- -1.807 -2.311 -0.565 RESID 36 (R): -0.083 -0.436 ----- -0.887 4.429 -0.148 RESID 37 (W): -3.307 -0.158 ----- -2.494 -1.764 0.198 RESID 38 (A): -2.617 0.989 ----- -1.728 -2.144 0.409 RESID 39 (I): -4.118 0.841 ----- -9.986 -6.070 -0.419 RESID 40 (R): 0.788 0.252 ----- -3.209 -0.211 0.839 RESID 41 (M): ----- 0.362 ----- -5.114 -2.318 ----- RESID 42 (A): 2.495 0.572 ----- -2.557 -1.344 0.927 RESID 43 (N): 2.319 0.220 ----- -5.383 -2.767 0.330 RESID 44 (V): -0.480 -0.035 ----- -2.264 -3.398 0.694 RESID 45 (S): -2.002 0.220 ----- -2.742 -2.074 -0.426 RESID 46 (T): -3.761 0.039 ----- -2.997 -1.993 -0.189 RESID 47 (G): -1.156 ----- ----- -1.900 ----- -0.262 RESID 48 (R): -0.404 -0.010 ----- -4.166 -1.073 0.165 RESID 49 (E): 1.940 0.277 ----- -2.777 -0.395 0.173 RESID 50 (P): ----- ----- ----- 2.100 ----- ----- RESID 51 (G): -6.189 ----- ----- -2.926 ----- 0.435 RESID 52 (D): -2.385 -0.288 ----- -2.357 -6.723 -0.741 RESID 53 (I): 4.993 0.164 ----- -5.356 -4.040 0.295 RESID 54 (P): ----- -0.095 ----- -2.921 -3.856 ----- RESID 55 (E): -3.804 -0.007 ----- -1.897 -0.303 0.156 RESID 56 (T): -7.982 0.325 ----- -6.008 -0.374 -0.420 RESID 57 (L): -4.467 0.397 ----- -1.807 -3.751 0.333 RESID 58 (D): 0.980 ----- ----- 0.591 -3.485 0.090 RESID 59 (Q): -1.517 -0.067 ----- -2.936 -2.692 0.266 RESID 60 (L): 0.891 0.131 ----- -3.444 5.734 -0.055 RESID 61 (R): -1.096 0.010 ----- -3.119 -0.962 1.256 RESID 62 (L): -1.334 -0.120 ----- -1.526 -2.616 -0.043 RESID 63 (V): -1.210 -0.090 ----- -2.510 -2.252 -0.439 RESID 64 (I): -0.861 -0.077 ----- -1.160 -2.795 0.511 RESID 65 (C): -0.159 0.126 ----- -2.861 -2.712 1.123 RESID 66 (D): -0.670 -0.081 ----- 0.500 -2.672 0.265 RESID 67 (L): -1.009 0.052 ----- -0.925 -9.002 0.550 RESID 69 (E): ----- 0.414 ----- -3.354 0.192 ----- RESID 70 (R): 3.051 0.422 ----- -6.554 0.060 0.571 RESID 71 (R): 3.270 -1.463 ----- -5.113 0.521 -0.169 RESID 73 (K): ----- -0.036 ----- -2.772 -1.839 ----- RESID 74 (F): -2.903 0.425 ----- -3.764 -2.656 0.805 RESID 75 (G): 3.304 ----- ----- -2.305 ----- 0.214 RESID 76 (S): -2.454 -0.186 ----- -3.506 -2.449 -0.004 RESID 77 (S): -5.487 -0.314 ----- -3.030 -2.276 -0.039 RESID 78 (K): -0.455 0.659 ----- -6.019 -3.088 0.145 RESID 79 (E): -1.174 0.066 ----- -1.276 -2.866 0.534 RESID 80 (I): 0.394 0.099 ----- -3.193 -1.550 -0.057 RESID 81 (D): 0.090 -0.121 ----- -1.942 -3.020 0.017 RESID 82 (M): -0.109 0.456 ----- -4.224 -2.974 0.401 RESID 83 (A): 3.691 -0.209 ----- -1.189 -3.561 2.287 RESID 84 (I): -3.268 -0.159 ----- -0.004 -2.845 0.813 RESID 85 (V): -2.237 0.543 ----- -11.437 -2.454 -0.162 RESID 86 (T): 1.976 0.295 ----- -6.915 -2.756 0.535 RESID 87 (L): -0.517 0.492 ----- -0.918 -9.938 -0.110 RESID 88 (K): -0.466 0.590 ----- -3.528 -2.370 0.404 RESID 89 (V): -0.722 0.134 ----- -9.130 ----- -0.013 RESID 90 (F): -1.136 0.387 ----- -4.263 -2.562 -0.194 RESID 91 (A): -2.138 0.964 ----- -0.246 -2.234 0.771 RESID 92 (V): -4.554 -0.026 ----- -3.019 -0.791 -0.146 RESID 93 (A): -1.361 0.352 ----- -4.391 -1.542 0.415 RESID 94 (G): -1.627 ----- ----- -1.696 ----- -0.693 RESID 95 (L): -0.652 0.012 ----- -2.708 -3.633 0.225 RESID 96 (L): -1.402 -0.015 ----- -2.514 -3.600 -0.020 RESID 97 (N): -1.911 -0.209 ----- -3.168 -2.101 -0.714 RESID 98 (M): -3.052 0.331 ----- -5.361 -2.870 0.411 RESID 99 (T): 4.081 -0.330 ----- -0.925 -3.362 0.287 RESID 100 (V): ----- -0.179 ----- -5.654 ----- 0.615 RESID 101 (S): 1.084 0.023 ----- -1.533 -1.436 -0.894 RESID 102 (T): 0.292 0.539 ----- -3.781 -0.214 -0.074 RESID 103 (A): -4.640 -0.136 ----- -3.196 -3.174 -0.137 RESID 104 (A): -0.934 0.259 ----- -2.288 -1.694 0.200 RESID 105 (A): -0.331 0.209 ----- -2.581 -2.582 0.247 RESID 106 (A): 0.352 -0.753 ----- -3.791 -1.924 0.155 RESID 107 (E): -0.056 -0.163 ----- -2.323 -2.450 0.775 RESID 108 (N): -0.396 0.052 ----- -1.689 -2.887 -0.158 RESID 109 (M): 0.100 0.068 ----- -2.261 -2.151 0.330 RESID 110 (Y): 0.805 -0.441 ----- -2.838 -2.248 -0.093 RESID 111 (S): -3.864 0.471 ----- -3.247 -2.356 -0.688 RESID 112 (Q): 3.407 0.003 ----- -2.320 -3.143 0.740 RESID 113 (M): -2.587 -0.084 ----- -3.438 -2.385 0.398 RESID 114 (G): 1.261 ----- ----- -2.346 ----- 0.279 RESID 115 (L): -3.479 -0.327 ----- -1.817 -6.346 -0.220 RESID 116 (D): -1.237 0.081 ----- -1.766 -5.180 1.241 RESID 117 (T): -2.840 0.092 ----- -6.214 -1.930 -1.236 RESID 118 (R): 6.172 -0.219 ----- -0.865 1.205 0.770 RESID 119 (P): ----- -2.479 ----- -2.812 ----- ----- RESID 120 (S): -0.887 -0.280 ----- -2.087 -4.185 0.057 RESID 121 (M): 1.943 -0.381 ----- -2.369 -2.889 -0.272 RESID 122 (K): ----- -0.184 ----- -3.183 ----- ----- RESID 123 (E): -2.344 ----- ----- -8.443 1.289 -0.160 RESID 124 (A): 0.981 -0.116 ----- -2.385 -3.207 0.380 RESID 125 (G): 1.686 ----- ----- -1.929 ----- 0.398 RESID 126 (G): 0.915 ----- ----- -2.676 ----- 0.184 RESID 127 (K): -0.917 -0.230 ----- -2.351 -2.171 0.054 RESID 128 (E): -1.045 ----- ----- -0.589 ----- 0.001 RESID 129 (E): 0.580 ----- ----- 0.793 -0.894 -0.449 RESID 130 (G): -0.822 ----- ----- -2.913 ----- 1.792 RESID 132 (P): ----- 0.078 ----- -3.251 -3.037 ----- RESID 133 (Q): 1.873 0.160 ----- -2.353 1.609 0.125 RESID 134 (A): 1.098 -0.135 ----- -2.715 -2.187 -0.133 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 116 Average Difference: 0.385 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 106 Average Difference: -0.031 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 8.440 ppm Count: 1 Average Difference: 8.440 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.459 ppm Count: 128 Average Difference: 2.683 +/- 2.193 ppm DATA CS_STAT_INFO CB RMS: 3.374 ppm Count: 105 Average Difference: 2.370 +/- 2.413 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 118 Average Difference: -0.154 +/- 0.547 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 117.693 1.673 RESID 3 (N): HA 4.583 4.583 4.690 -0.107 RESID 3 (N): CA 51.391 51.391 53.367 -1.976 RESID 3 (N): CB 35.712 35.712 38.785 -3.073 RESID 3 (N): H 8.596 8.596 8.443 0.153 RESID 4 (G): N 112.829 112.829 109.553 3.276 RESID 4 (G): CA 42.702 42.702 45.211 -2.509 RESID 4 (G): H 8.073 8.073 8.081 -0.008 RESID 5 (A): N 123.630 123.630 121.188 2.442 RESID 5 (A): HA 4.403 4.403 4.533 -0.130 RESID 5 (A): CA 49.640 49.640 52.236 -2.596 RESID 5 (A): CB 16.414 16.414 20.233 -3.819 RESID 5 (A): H 8.008 8.008 7.675 0.333 RESID 6 (S): N 114.866 114.866 115.574 -0.708 RESID 6 (S): HA 4.270 4.270 4.712 -0.442 RESID 6 (S): CA 56.023 56.023 57.415 -1.392 RESID 6 (S): CB 60.936 60.936 64.144 -3.208 RESID 6 (S): H 8.293 8.293 8.378 -0.085 RESID 7 (R): N 119.250 119.250 122.896 -3.646 RESID 7 (R): CA 59.506 59.506 59.420 0.086 RESID 7 (R): CB 30.422 30.422 30.285 0.137 RESID 7 (R): H 8.305 8.305 8.767 -0.462 RESID 8 (D): N 119.662 119.662 118.805 0.857 RESID 8 (D): HA 4.153 4.153 4.431 -0.278 RESID 8 (D): CA 56.554 56.554 58.299 -1.745 RESID 8 (D): CB 26.501 26.501 40.163 -13.662 RESID 8 (D): H 7.915 7.915 8.787 -0.872 RESID 9 (W): N 121.861 121.861 120.810 1.051 RESID 9 (W): HA 4.116 4.116 4.415 -0.299 RESID 9 (W): CA 55.962 55.962 60.036 -4.074 RESID 9 (W): CB 28.022 28.022 29.761 -1.739 RESID 9 (W): H 8.222 8.222 8.072 0.150 RESID 10 (K): N 118.681 118.681 119.068 -0.387 RESID 10 (K): HA 4.282 4.282 3.855 0.427 RESID 10 (K): CA 58.899 58.899 59.901 -1.002 RESID 10 (K): CB 28.039 28.039 32.497 -4.458 RESID 10 (K): H 8.003 8.003 8.217 -0.214 RESID 11 (M): N 119.366 119.366 118.187 1.179 RESID 11 (M): HA 4.559 4.559 4.123 0.436 RESID 11 (M): CA 53.485 53.485 58.875 -5.390 RESID 11 (M): H 8.041 8.041 8.441 -0.400 RESID 12 (A): N 122.650 122.650 122.883 -0.233 RESID 12 (A): HA 4.209 4.209 4.049 0.160 RESID 12 (A): CA 59.799 59.799 55.021 4.778 RESID 12 (A): CB 17.772 17.772 18.380 -0.608 RESID 12 (A): H 7.904 7.904 8.186 -0.282 RESID 13 (I): N 117.322 117.322 117.345 -0.023 RESID 13 (I): CA 64.578 64.578 62.802 1.776 RESID 13 (I): CB 28.903 28.903 36.699 -7.796 RESID 13 (I): H 8.380 8.380 7.821 0.559 RESID 15 (R): CA 59.916 59.916 58.404 1.512 RESID 16 (C): N 116.263 116.263 121.036 -4.773 RESID 16 (C): HA 4.045 4.045 4.167 -0.122 RESID 16 (C): CA 59.784 59.784 62.147 -2.363 RESID 16 (C): CB 28.810 28.810 26.746 2.064 RESID 16 (C): H 7.799 7.799 7.989 -0.190 RESID 17 (S): N 114.606 114.606 115.357 -0.751 RESID 17 (S): HA 4.952 4.952 4.408 0.544 RESID 17 (S): CA 58.171 58.171 61.388 -3.217 RESID 17 (S): CB 60.740 60.740 63.104 -2.364 RESID 17 (S): H 7.830 7.830 8.149 -0.319 RESID 18 (N): N 116.143 116.143 119.171 -3.028 RESID 18 (N): HA 5.008 5.008 4.790 0.218 RESID 18 (N): CA 50.475 50.475 53.084 -2.609 RESID 18 (N): CB 37.289 37.289 38.919 -1.629 RESID 18 (N): H 7.557 7.557 7.739 -0.182 RESID 19 (V): N 121.616 121.616 120.686 0.930 RESID 19 (V): HA 3.499 3.499 4.118 -0.619 RESID 19 (V): CA 59.730 59.730 60.781 -1.051 RESID 19 (V): CB 29.042 29.042 34.149 -5.107 RESID 19 (V): H 7.919 7.919 7.703 0.216 RESID 20 (A): N 129.139 129.139 130.080 -0.941 RESID 20 (A): HA 4.795 4.795 4.971 -0.176 RESID 20 (A): C 169.500 169.500 177.576 -8.076 RESID 20 (A): CA 49.415 49.415 49.369 0.046 RESID 20 (A): CB 17.716 17.716 21.838 -4.122 RESID 20 (A): H 8.150 8.150 7.931 0.220 RESID 21 (V): N 120.390 120.390 120.130 0.260 RESID 21 (V): HA 3.767 3.767 3.761 0.006 RESID 21 (V): CA 63.578 63.578 66.477 -2.899 RESID 21 (V): CB 29.746 29.746 32.149 -2.403 RESID 21 (V): H 8.319 8.319 8.502 -0.183 RESID 22 (G): N 108.884 108.884 103.624 5.260 RESID 22 (G): CA 41.968 41.968 43.711 -1.743 RESID 22 (G): H 8.221 8.221 7.756 0.465 RESID 23 (V): N 117.439 117.439 118.633 -1.194 RESID 23 (V): HA 4.238 4.238 4.138 0.100 RESID 23 (V): CA 59.088 59.088 64.053 -4.965 RESID 23 (V): CB 30.434 30.434 32.002 -1.567 RESID 23 (V): H 8.003 8.003 8.459 -0.456 RESID 24 (G): N 112.616 112.616 106.430 6.186 RESID 24 (G): CA 42.779 42.779 43.906 -1.127 RESID 24 (G): H 8.716 8.716 7.872 0.844 RESID 25 (G): N 108.753 108.753 106.840 1.913 RESID 25 (G): CA 42.000 42.000 44.674 -2.674 RESID 25 (G): H 8.286 8.286 8.074 0.212 RESID 26 (K): HA 4.376 4.376 4.657 -0.281 RESID 26 (K): CA 53.512 53.512 55.810 -2.299 RESID 27 (S): HA 4.922 4.922 4.685 0.237 RESID 27 (S): CA 56.876 56.876 57.875 -0.999 RESID 27 (S): CB 64.578 64.578 64.777 -0.199 RESID 27 (S): H 7.831 7.831 8.191 -0.360 RESID 28 (K): N 122.919 122.919 121.282 1.637 RESID 28 (K): HA 4.184 4.184 4.456 -0.272 RESID 28 (K): CA 56.539 56.539 54.941 1.598 RESID 28 (K): CB 33.366 33.366 33.685 -0.319 RESID 28 (K): H 8.589 8.589 8.261 0.328 RESID 29 (K): N 120.917 120.917 118.983 1.934 RESID 29 (K): HA 4.383 4.383 4.732 -0.349 RESID 29 (K): CA 53.535 53.535 54.822 -1.287 RESID 29 (K): CB 32.076 32.076 34.978 -2.902 RESID 29 (K): H 8.471 8.471 8.102 0.369 RESID 30 (F): N 119.366 119.366 117.927 1.439 RESID 30 (F): HA 3.858 3.858 4.631 -0.773 RESID 30 (F): CA 58.172 58.172 55.966 2.206 RESID 30 (F): CB 38.242 38.242 41.657 -3.414 RESID 30 (F): H 8.000 8.000 8.035 -0.035 RESID 31 (G): N 106.991 106.991 105.831 1.160 RESID 31 (G): CA 40.936 40.936 43.542 -2.606 RESID 31 (G): H 8.404 8.404 7.883 0.521 RESID 32 (E): N 120.491 120.491 120.288 0.203 RESID 32 (E): HA 4.112 4.112 3.940 0.172 RESID 32 (E): CA 58.171 58.171 60.493 -2.322 RESID 32 (E): CB 27.306 27.306 29.433 -2.127 RESID 32 (E): H 9.168 9.168 8.776 0.392 RESID 33 (G): N 109.241 109.241 107.310 1.931 RESID 33 (G): CA 43.591 43.591 46.779 -3.188 RESID 33 (G): H 8.613 8.613 8.377 0.236 RESID 34 (N): N 118.241 118.241 120.486 -2.245 RESID 34 (N): HA 4.038 4.038 4.412 -0.374 RESID 34 (N): CA 54.463 54.463 55.985 -1.522 RESID 34 (N): CB 36.394 36.394 38.183 -1.789 RESID 34 (N): H 7.897 7.897 7.895 0.002 RESID 35 (F): N 117.116 117.116 118.845 -1.729 RESID 35 (F): HA 4.088 4.088 4.146 -0.058 RESID 35 (F): CA 59.312 59.312 60.301 -0.989 RESID 35 (F): CB 35.828 35.828 37.688 -1.860 RESID 35 (F): H 7.180 7.180 7.310 -0.130 RESID 36 (R): N 117.825 117.825 118.683 -0.858 RESID 36 (R): HA 3.572 3.572 4.000 -0.428 RESID 36 (R): CA 58.242 58.242 59.725 -1.483 RESID 36 (R): CB 33.997 33.997 29.756 4.241 RESID 36 (R): H 8.278 8.278 7.965 0.313 RESID 37 (W): N 118.845 118.845 121.782 -2.937 RESID 37 (W): HA 4.134 4.134 4.209 -0.075 RESID 37 (W): CA 58.900 58.900 61.383 -2.483 RESID 37 (W): CB 27.449 27.449 29.206 -1.757 RESID 37 (W): H 8.106 8.106 8.267 -0.161 RESID 38 (A): N 119.609 119.609 122.540 -2.931 RESID 38 (A): HA 4.429 4.429 3.615 0.814 RESID 38 (A): CA 52.894 52.894 55.038 -2.144 RESID 38 (A): CB 16.399 16.399 18.591 -2.192 RESID 38 (A): H 8.332 8.332 8.007 0.325 RESID 39 (I): N 114.866 114.866 118.811 -3.945 RESID 39 (I): HA 4.364 4.364 3.563 0.801 RESID 39 (I): CA 55.584 55.584 65.539 -9.955 RESID 39 (I): CB 31.492 31.492 37.578 -6.086 RESID 39 (I): H 8.161 8.161 8.638 -0.477 RESID 40 (R): N 120.240 120.240 118.725 1.515 RESID 40 (R): HA 4.066 4.066 3.948 0.118 RESID 40 (R): CA 56.639 56.639 58.953 -2.314 RESID 40 (R): CB 29.809 29.809 29.786 0.023 RESID 40 (R): H 8.446 8.446 8.243 0.203 RESID 41 (M): HA 4.305 4.305 3.878 0.427 RESID 41 (M): CA 53.585 53.585 58.726 -5.141 RESID 41 (M): CB 29.902 29.902 32.081 -2.179 RESID 42 (A): N 122.782 122.782 119.930 2.852 RESID 42 (A): HA 4.548 4.548 3.943 0.605 RESID 42 (A): CA 52.276 52.276 54.940 -2.664 RESID 42 (A): CB 16.860 16.860 18.318 -1.458 RESID 42 (A): H 8.556 8.556 7.901 0.655 RESID 43 (N): N 119.366 119.366 116.625 2.741 RESID 43 (N): HA 4.694 4.694 4.459 0.235 RESID 43 (N): CA 50.337 50.337 56.299 -5.962 RESID 43 (N): CB 35.691 35.691 38.763 -3.072 RESID 43 (N): H 8.613 8.613 8.294 0.319 RESID 44 (V): N 118.466 118.466 119.634 -1.168 RESID 44 (V): HA 3.899 3.899 3.849 0.050 RESID 44 (V): CA 63.094 63.094 65.892 -2.798 RESID 44 (V): CB 28.921 28.921 32.017 -3.095 RESID 44 (V): H 8.464 8.464 7.734 0.730 RESID 45 (S): N 113.763 113.763 114.768 -1.005 RESID 45 (S): HA 4.328 4.328 4.176 0.152 RESID 45 (S): CA 58.553 58.553 61.326 -2.773 RESID 45 (S): CB 61.343 61.343 63.571 -2.228 RESID 45 (S): H 7.963 7.963 8.034 -0.071 RESID 46 (T): N 106.729 106.729 110.493 -3.764 RESID 46 (T): HA 4.602 4.602 4.482 0.120 RESID 46 (T): CA 58.026 58.026 60.867 -2.841 RESID 46 (T): CB 67.285 67.285 68.449 -1.164 RESID 46 (T): H 7.560 7.560 7.888 -0.328 RESID 47 (G): N 109.384 109.384 109.713 -0.329 RESID 47 (G): CA 43.809 43.809 45.587 -1.778 RESID 47 (G): H 7.539 7.539 7.857 -0.318 RESID 48 (R): N 120.563 120.563 120.107 0.456 RESID 48 (R): HA 4.353 4.353 3.996 0.357 RESID 48 (R): CA 52.339 52.339 57.124 -4.785 RESID 48 (R): CB 29.760 29.760 30.139 -0.379 RESID 48 (R): H 8.220 8.220 7.692 0.528 RESID 49 (E): N 122.874 122.874 117.913 4.961 RESID 49 (E): HA 4.322 4.322 4.041 0.281 RESID 49 (E): CA 54.134 54.134 56.762 -2.628 RESID 49 (E): CB 29.104 29.104 29.392 -0.288 RESID 49 (E): H 8.661 8.661 8.620 0.041 RESID 50 (P): CA 65.894 65.894 64.382 1.512 RESID 51 (G): N 102.859 102.859 108.583 -5.724 RESID 51 (G): CA 42.077 42.077 45.026 -2.949 RESID 51 (G): H 8.368 8.368 8.237 0.131 RESID 52 (D): N 120.491 120.491 123.961 -3.470 RESID 52 (D): HA 4.380 4.380 4.611 -0.231 RESID 52 (D): CA 51.681 51.681 54.733 -3.052 RESID 52 (D): CB 37.801 37.801 42.995 -5.194 RESID 52 (D): H 7.204 7.204 8.073 -0.869 RESID 53 (I): N 127.662 127.662 121.362 6.300 RESID 53 (I): HA 4.530 4.530 4.634 -0.104 RESID 53 (I): CA 54.127 54.127 57.691 -3.564 RESID 53 (I): CB 35.495 35.495 40.358 -4.863 RESID 53 (I): H 8.255 8.255 7.804 0.451 RESID 54 (P): HA 4.486 4.486 4.510 -0.024 RESID 54 (P): CA 60.119 60.119 62.792 -2.673 RESID 54 (P): CB 28.795 28.795 32.083 -3.288 RESID 55 (E): N 117.116 117.116 126.042 -8.926 RESID 55 (E): HA 4.506 4.506 4.388 0.118 RESID 55 (E): CA 54.283 54.283 56.723 -2.440 RESID 55 (E): CB 29.682 29.682 28.202 1.480 RESID 55 (E): H 8.580 8.580 8.756 -0.176 RESID 56 (T): N 105.122 105.122 112.260 -7.138 RESID 56 (T): HA 4.832 4.832 4.514 0.318 RESID 56 (T): CA 55.381 55.381 60.424 -5.043 RESID 56 (T): CB 70.771 70.771 71.330 -0.559 RESID 56 (T): H 7.367 7.367 8.219 -0.852 RESID 57 (L): N 122.564 122.564 123.097 -0.533 RESID 57 (L): HA 4.432 4.432 4.080 0.352 RESID 57 (L): CA 55.409 55.409 57.424 -2.015 RESID 57 (L): CB 37.861 37.861 42.047 -4.186 RESID 57 (L): H 9.222 9.222 8.685 0.537 RESID 58 (D): N 119.366 119.366 119.222 0.144 RESID 58 (D): CA 58.280 58.280 57.480 0.800 RESID 58 (D): CB 37.357 37.357 40.698 -3.341 RESID 58 (D): H 8.570 8.570 8.444 0.126 RESID 59 (Q): N 118.241 118.241 119.053 -0.812 RESID 59 (Q): HA 4.032 4.032 4.080 -0.048 RESID 59 (Q): CA 55.917 55.917 58.686 -2.769 RESID 59 (Q): CB 26.074 26.074 28.823 -2.749 RESID 59 (Q): H 7.823 7.823 7.722 0.101 RESID 60 (L): N 121.691 121.691 120.454 1.237 RESID 60 (L): HA 4.079 4.079 3.959 0.120 RESID 60 (L): CA 55.271 55.271 58.221 -2.950 RESID 60 (L): CB 47.637 47.637 41.849 5.788 RESID 60 (L): H 8.187 8.187 7.972 0.215 RESID 61 (R): N 117.960 117.960 119.299 -1.339 RESID 61 (R): HA 4.066 4.066 4.136 -0.070 RESID 61 (R): CA 56.182 56.182 59.395 -3.213 RESID 61 (R): CB 28.916 28.916 30.149 -1.233 RESID 61 (R): H 9.133 9.133 7.891 1.242 RESID 62 (L): N 118.408 118.408 119.771 -1.363 RESID 62 (L): HA 4.026 4.026 4.147 -0.121 RESID 62 (L): CA 56.080 56.080 57.413 -1.333 RESID 62 (L): CB 38.364 38.364 41.850 -3.486 RESID 62 (L): H 7.817 7.817 7.784 0.033 RESID 63 (V): N 119.177 119.177 120.803 -1.626 RESID 63 (V): HA 3.537 3.537 3.494 0.043 RESID 63 (V): CA 64.501 64.501 67.555 -3.054 RESID 63 (V): CB 28.884 28.884 31.704 -2.820 RESID 63 (V): H 7.368 7.368 7.655 -0.287 RESID 64 (I): N 119.068 119.068 119.966 -0.898 RESID 64 (I): HA 3.540 3.540 3.621 -0.081 RESID 64 (I): CA 64.481 64.481 64.895 -0.414 RESID 64 (I): CB 34.712 34.712 37.958 -3.246 RESID 64 (I): H 8.320 8.320 7.712 0.608 RESID 65 (C): N 119.131 119.131 119.113 0.018 RESID 65 (C): HA 4.330 4.330 4.023 0.307 RESID 65 (C): CA 60.908 60.908 65.082 -4.174 RESID 65 (C): CB 23.892 23.892 26.991 -3.099 RESID 65 (C): H 9.076 9.076 7.937 1.139 RESID 66 (D): N 120.537 120.537 120.567 -0.030 RESID 66 (D): HA 4.312 4.312 4.367 -0.055 RESID 66 (D): CA 57.764 57.764 57.595 0.169 RESID 66 (D): CB 38.185 38.185 40.867 -2.683 RESID 66 (D): H 8.512 8.512 8.079 0.433 RESID 67 (L): N 119.364 119.364 120.668 -1.304 RESID 67 (L): HA 3.970 3.970 4.033 -0.063 RESID 67 (L): CA 56.986 56.986 58.453 -1.468 RESID 67 (L): CB 32.746 32.746 42.053 -9.307 RESID 67 (L): H 8.971 8.971 8.373 0.598 RESID 69 (E): HA 4.429 4.429 4.046 0.383 RESID 69 (E): CA 55.765 55.765 59.280 -3.515 RESID 69 (E): CB 29.801 29.801 29.594 0.207 RESID 70 (R): N 122.186 122.186 119.473 2.713 RESID 70 (R): HA 4.486 4.486 4.009 0.477 RESID 70 (R): CA 52.533 52.533 59.537 -7.004 RESID 70 (R): CB 30.341 30.341 30.259 0.083 RESID 70 (R): H 8.345 8.345 7.751 0.594 RESID 71 (R): N 121.616 121.616 118.311 3.305 RESID 71 (R): HA 2.624 2.624 4.096 -1.472 RESID 71 (R): CA 54.179 54.179 58.867 -4.688 RESID 71 (R): CB 30.007 30.007 29.529 0.478 RESID 71 (R): H 8.480 8.480 8.705 -0.225 RESID 73 (K): HA 4.072 4.072 4.078 -0.006 RESID 73 (K): CA 55.976 55.976 58.962 -2.986 RESID 73 (K): CB 30.752 30.752 32.503 -1.751 RESID 74 (F): N 115.001 115.001 117.449 -2.448 RESID 74 (F): HA 4.822 4.822 4.377 0.445 RESID 74 (F): CA 55.121 55.121 58.641 -3.520 RESID 74 (F): CB 37.587 37.587 40.782 -3.195 RESID 74 (F): H 8.530 8.530 7.752 0.778 RESID 75 (G): N 110.366 110.366 106.248 4.118 RESID 75 (G): CA 42.004 42.004 44.321 -2.317 RESID 75 (G): H 7.799 7.799 7.579 0.220 RESID 76 (S): N 113.283 113.283 115.467 -2.184 RESID 76 (S): HA 4.523 4.523 4.666 -0.143 RESID 76 (S): CA 54.361 54.361 57.987 -3.627 RESID 76 (S): CB 61.887 61.887 64.214 -2.327 RESID 76 (S): H 8.417 8.417 8.384 0.033 RESID 77 (S): N 114.950 114.950 119.250 -4.300 RESID 77 (S): HA 4.535 4.535 4.824 -0.289 RESID 77 (S): CA 53.833 53.833 57.604 -3.771 RESID 77 (S): CB 63.488 63.488 65.390 -1.902 RESID 77 (S): H 8.428 8.428 8.494 -0.066 RESID 78 (K): N 122.032 122.032 125.875 -3.843 RESID 78 (K): HA 4.675 4.675 3.996 0.679 RESID 78 (K): CA 54.127 54.127 59.774 -5.647 RESID 78 (K): CB 29.235 29.235 32.433 -3.198 RESID 78 (K): H 9.044 9.044 8.926 0.118 RESID 79 (E): N 118.232 118.232 119.388 -1.156 RESID 79 (E): HA 4.292 4.292 4.192 0.100 RESID 79 (E): CA 58.104 58.104 59.563 -1.459 RESID 79 (E): CB 26.846 26.846 29.862 -3.016 RESID 79 (E): H 8.795 8.795 7.778 1.017 RESID 80 (I): N 120.491 120.491 121.171 -0.680 RESID 80 (I): HA 3.729 3.729 3.631 0.098 RESID 80 (I): CA 62.466 62.466 65.766 -3.300 RESID 80 (I): CB 36.109 36.109 37.841 -1.732 RESID 80 (I): H 7.892 7.892 8.613 -0.721 RESID 81 (D): N 120.491 120.491 119.301 1.190 RESID 81 (D): HA 4.306 4.306 4.347 -0.041 RESID 81 (D): CA 55.374 55.374 57.355 -1.981 RESID 81 (D): CB 37.376 37.376 40.288 -2.912 RESID 81 (D): H 8.424 8.424 8.699 -0.275 RESID 82 (M): N 118.588 118.588 118.816 -0.228 RESID 82 (M): HA 4.610 4.610 4.079 0.531 RESID 82 (M): CA 54.472 54.472 58.972 -4.500 RESID 82 (M): CB 29.557 29.557 32.517 -2.960 RESID 82 (M): H 8.215 8.215 7.826 0.389 RESID 83 (A): N 127.525 127.525 123.256 4.269 RESID 83 (A): HA 4.099 4.099 4.216 -0.117 RESID 83 (A): CA 53.908 53.908 55.104 -1.196 RESID 83 (A): CB 14.810 14.810 18.378 -3.568 RESID 83 (A): H 10.165 10.165 7.848 2.317 RESID 84 (I): N 115.968 115.968 118.457 -2.489 RESID 84 (I): HA 3.534 3.534 3.634 -0.100 RESID 84 (I): CA 64.377 64.377 65.480 -1.103 RESID 84 (I): CB 35.417 35.417 37.842 -2.425 RESID 84 (I): H 8.437 8.437 7.702 0.735 RESID 85 (V): N 117.106 117.106 120.297 -3.191 RESID 85 (V): HA 4.045 4.045 3.557 0.488 RESID 85 (V): CA 55.925 55.925 67.609 -11.684 RESID 85 (V): CB 29.185 29.185 31.570 -2.385 RESID 85 (V): H 7.835 7.835 7.828 0.007 RESID 86 (T): N 116.673 116.673 115.220 1.453 RESID 86 (T): HA 4.181 4.181 4.118 0.063 RESID 86 (T): CA 59.627 59.627 65.972 -6.345 RESID 86 (T): CB 65.856 65.856 68.352 -2.496 RESID 86 (T): H 8.254 8.254 7.823 0.431 RESID 87 (L): N 121.447 121.447 121.764 -0.317 RESID 87 (L): HA 4.582 4.582 4.033 0.549 RESID 87 (L): CA 56.856 56.856 57.888 -1.032 RESID 87 (L): CB 31.825 31.825 41.673 -9.848 RESID 87 (L): H 7.913 7.913 7.962 -0.049 RESID 88 (K): N 119.505 119.505 120.020 -0.515 RESID 88 (K): HA 4.141 4.141 3.737 0.404 RESID 88 (K): CA 56.070 56.070 59.652 -3.582 RESID 88 (K): CB 29.887 29.887 32.340 -2.453 RESID 88 (K): H 7.970 7.970 7.541 0.429 RESID 89 (V): N 119.366 119.366 119.460 -0.094 RESID 89 (V): HA 3.820 3.820 3.598 0.222 RESID 89 (V): CA 56.956 56.956 66.915 -9.959 RESID 89 (V): H 8.082 8.082 7.952 0.130 RESID 90 (F): N 119.366 119.366 120.006 -0.640 RESID 90 (F): HA 4.424 4.424 3.967 0.457 RESID 90 (F): CA 55.151 55.151 59.320 -4.169 RESID 90 (F): CB 35.630 35.630 38.212 -2.582 RESID 90 (F): H 8.104 8.104 8.658 -0.554 RESID 91 (A): N 118.916 118.916 121.956 -3.040 RESID 91 (A): HA 4.516 4.516 3.613 0.903 RESID 91 (A): CA 54.412 54.412 54.913 -0.501 RESID 91 (A): CB 15.890 15.890 18.028 -2.138 RESID 91 (A): H 8.187 8.187 7.439 0.748 RESID 92 (V): N 113.741 113.741 118.477 -4.736 RESID 92 (V): HA 3.587 3.587 3.641 -0.054 RESID 92 (V): CA 63.579 63.579 66.804 -3.225 RESID 92 (V): CB 30.792 30.792 31.454 -0.662 RESID 92 (V): H 8.196 8.196 7.825 0.371 RESID 93 (A): N 119.366 119.366 120.533 -1.167 RESID 93 (A): HA 4.694 4.694 4.215 0.479 RESID 93 (A): CA 50.281 50.281 54.797 -4.516 RESID 93 (A): CB 16.715 16.715 18.163 -1.448 RESID 93 (A): H 8.564 8.564 8.452 0.112 RESID 94 (G): N 104.958 104.958 107.430 -2.472 RESID 94 (G): CA 43.924 43.924 45.972 -2.048 RESID 94 (G): H 6.940 6.940 7.332 -0.392 RESID 95 (L): N 120.679 120.679 121.495 -0.816 RESID 95 (L): HA 4.005 4.005 4.073 -0.068 RESID 95 (L): CA 54.404 54.404 57.297 -2.893 RESID 95 (L): CB 38.225 38.225 41.206 -2.981 RESID 95 (L): H 7.724 7.724 7.905 -0.181 RESID 96 (L): N 115.261 115.261 117.420 -2.159 RESID 96 (L): HA 4.275 4.275 4.376 -0.101 RESID 96 (L): CA 52.270 52.270 54.486 -2.216 RESID 96 (L): CB 38.686 38.686 41.459 -2.773 RESID 96 (L): H 7.723 7.723 7.732 -0.009 RESID 97 (N): N 112.672 112.672 112.947 -0.275 RESID 97 (N): HA 4.241 4.241 4.425 -0.184 RESID 97 (N): CA 51.200 51.200 53.964 -2.764 RESID 97 (N): CB 34.445 34.445 36.937 -2.492 RESID 97 (N): H 6.694 6.694 7.442 -0.748 RESID 98 (M): N 115.968 115.968 117.129 -1.161 RESID 98 (M): HA 4.614 4.614 4.347 0.267 RESID 98 (M): CA 51.685 51.685 55.978 -4.293 RESID 98 (M): CB 29.808 29.808 33.265 -3.457 RESID 98 (M): H 8.168 8.168 7.816 0.352 RESID 99 (T): N 118.683 118.683 112.149 6.534 RESID 99 (T): HA 4.184 4.184 4.502 -0.318 RESID 99 (T): CA 59.813 59.813 60.759 -0.946 RESID 99 (T): CB 65.438 65.438 68.305 -2.867 RESID 99 (T): H 8.562 8.562 8.248 0.314 RESID 100 (V): HA 4.119 4.119 4.174 -0.055 RESID 100 (V): CA 56.702 56.702 62.266 -5.564 RESID 100 (V): H 8.392 8.392 7.665 0.728 RESID 101 (S): N 121.736 121.736 120.361 1.375 RESID 101 (S): HA 4.645 4.645 4.822 -0.177 RESID 101 (S): CA 56.852 56.852 58.636 -1.784 RESID 101 (S): CB 61.739 61.739 63.383 -1.644 RESID 101 (S): H 8.079 8.079 8.841 -0.762 RESID 102 (T): N 110.147 110.147 109.978 0.169 RESID 102 (T): HA 5.450 5.450 5.021 0.429 RESID 102 (T): CA 56.522 56.522 60.101 -3.579 RESID 102 (T): CB 71.007 71.007 71.742 -0.735 RESID 102 (T): H 7.276 7.276 7.353 -0.077 RESID 103 (A): N 124.013 124.013 128.267 -4.254 RESID 103 (A): HA 3.954 3.954 4.015 -0.061 RESID 103 (A): CA 52.278 52.278 55.612 -3.334 RESID 103 (A): CB 15.684 15.684 18.765 -3.081 RESID 103 (A): H 8.433 8.433 8.502 -0.069 RESID 104 (A): N 119.649 119.649 120.491 -0.842 RESID 104 (A): HA 4.286 4.286 4.042 0.244 RESID 104 (A): CA 52.302 52.302 54.582 -2.280 RESID 104 (A): CB 16.520 16.520 18.253 -1.733 RESID 104 (A): H 8.474 8.474 8.248 0.226 RESID 105 (A): N 120.587 120.587 120.935 -0.348 RESID 105 (A): HA 4.264 4.264 4.057 0.207 RESID 105 (A): CA 52.198 52.198 54.780 -2.582 RESID 105 (A): CB 15.745 15.745 18.319 -2.574 RESID 105 (A): H 8.050 8.050 7.723 0.327 RESID 106 (A): N 121.752 121.752 121.347 0.405 RESID 106 (A): HA 3.267 3.267 3.921 -0.654 RESID 106 (A): CA 51.511 51.511 55.424 -3.913 RESID 106 (A): CB 16.048 16.048 18.047 -1.999 RESID 106 (A): H 8.071 8.071 7.863 0.208 RESID 107 (E): N 119.133 119.133 119.026 0.107 RESID 107 (E): HA 3.859 3.859 4.011 -0.152 RESID 107 (E): CA 57.335 57.335 59.713 -2.378 RESID 107 (E): CB 27.109 27.109 29.536 -2.427 RESID 107 (E): H 8.711 8.711 7.984 0.727 RESID 108 (N): N 118.306 118.306 118.045 0.261 RESID 108 (N): HA 4.601 4.601 4.442 0.159 RESID 108 (N): CA 53.971 53.971 56.809 -2.838 RESID 108 (N): CB 35.452 35.452 38.445 -2.993 RESID 108 (N): H 8.045 8.045 8.036 0.009 RESID 109 (M): N 120.038 120.038 120.056 -0.018 RESID 109 (M): HA 4.305 4.305 4.190 0.115 RESID 109 (M): CA 55.602 55.602 57.859 -2.257 RESID 109 (M): CB 29.771 29.771 31.979 -2.208 RESID 109 (M): H 8.401 8.401 8.068 0.333 RESID 110 (Y): N 121.616 121.616 120.257 1.359 RESID 110 (Y): HA 3.663 3.663 4.043 -0.380 RESID 110 (Y): CA 58.925 58.925 61.852 -2.927 RESID 110 (Y): CB 35.926 35.926 37.995 -2.069 RESID 110 (Y): H 8.651 8.651 9.014 -0.363 RESID 111 (S): N 110.621 110.621 114.473 -3.852 RESID 111 (S): HA 4.540 4.540 4.207 0.333 RESID 111 (S): CA 58.395 58.395 61.050 -2.655 RESID 111 (S): CB 60.600 60.600 63.171 -2.571 RESID 111 (S): H 7.394 7.394 7.934 -0.540 RESID 112 (Q): N 125.643 125.643 122.171 3.472 RESID 112 (Q): HA 4.059 4.059 4.044 0.015 RESID 112 (Q): CA 56.083 56.083 58.529 -2.446 RESID 112 (Q): CB 25.645 25.645 28.760 -3.115 RESID 112 (Q): H 8.774 8.774 8.212 0.562 RESID 113 (M): N 114.866 114.866 117.556 -2.690 RESID 113 (M): HA 4.275 4.275 4.328 -0.053 RESID 113 (M): CA 53.246 53.246 56.834 -3.588 RESID 113 (M): CB 31.365 31.365 33.627 -2.262 RESID 113 (M): H 8.070 8.070 8.250 -0.180 RESID 114 (G): N 107.252 107.252 106.103 1.149 RESID 114 (G): CA 42.960 42.960 45.211 -2.251 RESID 114 (G): H 8.012 8.012 7.733 0.279 RESID 115 (L): N 114.939 114.939 118.988 -4.049 RESID 115 (L): HA 3.875 3.875 4.296 -0.421 RESID 115 (L): CA 53.209 53.209 55.135 -1.926 RESID 115 (L): CB 35.458 35.458 42.250 -6.792 RESID 115 (L): H 7.447 7.447 7.976 -0.529 RESID 116 (D): N 116.423 116.423 116.748 -0.325 RESID 116 (D): HA 4.670 4.670 4.759 -0.089 RESID 116 (D): CA 52.303 52.303 53.737 -1.434 RESID 116 (D): CB 37.319 37.319 43.225 -5.906 RESID 116 (D): H 8.518 8.518 7.450 1.068 RESID 117 (T): N 113.582 113.582 113.365 0.217 RESID 117 (T): HA 4.194 4.194 4.460 -0.266 RESID 117 (T): CA 58.925 58.925 62.150 -3.225 RESID 117 (T): CB 67.320 67.320 68.121 -0.801 RESID 117 (T): H 7.240 7.240 8.357 -1.117 RESID 118 (R): N 126.068 126.068 122.572 3.496 RESID 118 (R): HA 4.566 4.566 4.779 -0.213 RESID 118 (R): CA 52.343 52.343 54.342 -1.999 RESID 118 (R): CB 33.708 33.708 31.402 2.306 RESID 118 (R): H 8.711 8.711 7.944 0.767 RESID 119 (P): HA 2.078 2.078 4.763 -2.685 RESID 119 (P): CA 60.043 60.043 62.992 -2.949 RESID 120 (S): N 116.251 116.251 120.921 -4.670 RESID 120 (S): HA 4.385 4.385 4.358 0.027 RESID 120 (S): CA 55.352 55.352 58.927 -3.575 RESID 120 (S): CB 61.037 61.037 64.034 -2.997 RESID 120 (S): H 8.385 8.385 8.676 -0.291 RESID 121 (M): N 123.171 123.171 118.229 4.942 RESID 121 (M): HA 4.289 4.289 4.206 0.083 RESID 121 (M): CA 53.282 53.282 56.208 -2.926 RESID 121 (M): CB 30.755 30.755 30.959 -0.204 RESID 121 (M): H 8.297 8.297 8.090 0.207 RESID 122 (K): HA 4.258 4.258 4.407 -0.149 RESID 122 (K): CA 53.669 53.669 56.029 -2.361 RESID 123 (E): N 122.135 122.135 122.806 -0.671 RESID 123 (E): CA 47.903 47.903 55.547 -7.644 RESID 123 (E): CB 30.404 30.404 31.291 -0.888 RESID 123 (E): H 8.505 8.505 8.307 0.198 RESID 124 (A): N 125.340 125.340 122.412 2.928 RESID 124 (A): HA 4.331 4.331 4.110 0.221 RESID 124 (A): CA 49.833 49.833 52.081 -2.248 RESID 124 (A): CB 16.665 16.665 18.432 -1.767 RESID 124 (A): H 8.422 8.422 8.362 0.060 RESID 125 (G): N 108.426 108.426 108.967 -0.541 RESID 125 (G): CA 42.741 42.741 45.369 -2.628 RESID 125 (G): H 8.401 8.401 8.582 -0.181 RESID 126 (G): N 109.792 109.792 106.715 3.077 RESID 126 (G): CA 42.247 42.247 44.744 -2.497 RESID 126 (G): H 8.515 8.515 7.774 0.741 RESID 127 (K): N 120.366 120.366 119.325 1.041 RESID 127 (K): HA 4.321 4.321 3.960 0.361 RESID 127 (K): CA 53.544 53.544 56.587 -3.043 RESID 127 (K): CB 30.352 30.352 32.035 -1.683 RESID 127 (K): H 8.244 8.244 8.575 -0.331 RESID 128 (E): N 122.270 122.270 119.805 2.465 RESID 128 (E): CA 56.044 56.044 56.521 -0.477 RESID 128 (E): H 8.559 8.559 8.545 0.014 RESID 129 (E): N 122.282 122.282 121.696 0.586 RESID 129 (E): CA 56.536 56.536 56.189 0.347 RESID 129 (E): CB 30.189 30.189 29.944 0.245 RESID 129 (E): H 8.027 8.027 7.938 0.089 RESID 130 (G): N 110.258 110.258 112.687 -2.429 RESID 130 (G): CA 41.661 41.661 44.674 -3.013 RESID 130 (G): H 10.190 10.190 8.471 1.719 RESID 132 (P): HA 4.379 4.379 4.525 -0.146 RESID 132 (P): CA 60.469 60.469 63.092 -2.623 RESID 132 (P): CB 29.231 29.231 32.338 -3.107 RESID 133 (Q): N 119.932 119.932 116.356 3.576 RESID 133 (Q): HA 4.319 4.319 4.810 -0.491 RESID 133 (Q): CA 53.249 53.249 55.065 -1.816 RESID 133 (Q): CB 29.655 29.655 30.105 -0.450 RESID 133 (Q): H 8.478 8.478 8.593 -0.115 RESID 134 (A): N 124.828 124.828 123.823 1.005 RESID 134 (A): HA 4.249 4.249 4.575 -0.326 RESID 134 (A): CA 49.692 49.692 52.474 -2.781 RESID 134 (A): CB 16.024 16.024 19.411 -3.387 RESID 134 (A): H 8.263 8.263 8.715 -0.452 N HA C CA CB H RESID 4 (G): 3.276 ----- ----- -2.509 ----- -0.008 RESID 5 (A): 2.442 -0.130 ----- -2.596 -3.819 0.333 RESID 6 (S): -0.708 -0.442 ----- -1.392 -3.208 -0.085 RESID 7 (R): -3.646 ----- ----- 0.086 0.137 -0.462 RESID 8 (D): 0.857 -0.278 ----- -1.745 -13.662 -0.872 RESID 9 (W): 1.051 -0.299 ----- -4.074 -1.739 0.150 RESID 10 (K): -0.387 0.427 ----- -1.002 -4.458 -0.214 RESID 11 (M): 1.179 0.436 ----- -5.390 ----- -0.400 RESID 12 (A): -0.233 0.160 ----- 4.778 -0.608 -0.282 RESID 13 (I): -0.023 ----- ----- 1.776 -7.796 0.559 RESID 15 (R): ----- ----- ----- 1.512 ----- ----- RESID 16 (C): -4.773 -0.122 ----- -2.363 2.064 -0.190 RESID 17 (S): -0.751 0.544 ----- -3.217 -2.364 -0.319 RESID 18 (N): -3.028 0.218 ----- -2.609 -1.629 -0.182 RESID 19 (V): 0.930 -0.619 ----- -1.051 -5.107 0.216 RESID 20 (A): -0.941 -0.176 -8.076 0.046 -4.122 0.220 RESID 21 (V): 0.260 0.006 ----- -2.899 -2.403 -0.183 RESID 22 (G): 5.260 ----- ----- -1.743 ----- 0.465 RESID 23 (V): -1.194 0.100 ----- -4.965 -1.567 -0.456 RESID 24 (G): 6.186 ----- ----- -1.127 ----- 0.844 RESID 25 (G): 1.913 ----- ----- -2.674 ----- 0.212 RESID 26 (K): ----- -0.281 ----- -2.299 ----- ----- RESID 27 (S): ----- 0.237 ----- -0.999 -0.199 -0.360 RESID 28 (K): 1.637 -0.272 ----- 1.598 -0.319 0.328 RESID 29 (K): 1.934 -0.349 ----- -1.287 -2.902 0.369 RESID 30 (F): 1.439 -0.773 ----- 2.206 -3.414 -0.035 RESID 31 (G): 1.160 ----- ----- -2.606 ----- 0.521 RESID 32 (E): 0.203 0.172 ----- -2.322 -2.127 0.392 RESID 33 (G): 1.931 ----- ----- -3.188 ----- 0.236 RESID 34 (N): -2.245 -0.374 ----- -1.522 -1.789 0.002 RESID 35 (F): -1.729 -0.058 ----- -0.989 -1.860 -0.130 RESID 36 (R): -0.858 -0.428 ----- -1.483 4.241 0.313 RESID 37 (W): -2.937 -0.075 ----- -2.483 -1.757 -0.161 RESID 38 (A): -2.931 0.814 ----- -2.144 -2.192 0.325 RESID 39 (I): -3.945 0.801 ----- -9.955 -6.086 -0.477 RESID 40 (R): 1.515 0.118 ----- -2.314 0.023 0.203 RESID 41 (M): ----- 0.427 ----- -5.141 -2.179 ----- RESID 42 (A): 2.852 0.605 ----- -2.664 -1.458 0.655 RESID 43 (N): 2.741 0.235 ----- -5.962 -3.072 0.319 RESID 44 (V): -1.168 0.050 ----- -2.798 -3.095 0.730 RESID 45 (S): -1.005 0.152 ----- -2.773 -2.228 -0.071 RESID 46 (T): -3.764 0.120 ----- -2.841 -1.164 -0.328 RESID 47 (G): -0.329 ----- ----- -1.778 ----- -0.318 RESID 48 (R): 0.456 0.357 ----- -4.785 -0.379 0.528 RESID 49 (E): 4.961 0.281 ----- -2.628 -0.288 0.041 RESID 50 (P): ----- ----- ----- 1.512 ----- ----- RESID 51 (G): -5.724 ----- ----- -2.949 ----- 0.131 RESID 52 (D): -3.470 -0.231 ----- -3.052 -5.194 -0.869 RESID 53 (I): 6.300 -0.104 ----- -3.564 -4.863 0.451 RESID 54 (P): ----- -0.024 ----- -2.673 -3.288 ----- RESID 55 (E): -8.926 0.118 ----- -2.440 1.480 -0.176 RESID 56 (T): -7.138 0.318 ----- -5.043 -0.559 -0.852 RESID 57 (L): -0.533 0.352 ----- -2.015 -4.186 0.537 RESID 58 (D): 0.144 ----- ----- 0.800 -3.341 0.126 RESID 59 (Q): -0.812 -0.048 ----- -2.769 -2.749 0.101 RESID 60 (L): 1.237 0.120 ----- -2.950 5.788 0.215 RESID 61 (R): -1.339 -0.070 ----- -3.213 -1.233 1.242 RESID 62 (L): -1.363 -0.121 ----- -1.333 -3.486 0.033 RESID 63 (V): -1.626 0.043 ----- -3.054 -2.820 -0.287 RESID 64 (I): -0.898 -0.081 ----- -0.414 -3.246 0.608 RESID 65 (C): 0.018 0.307 ----- -4.174 -3.099 1.139 RESID 66 (D): -0.030 -0.055 ----- 0.169 -2.683 0.433 RESID 67 (L): -1.304 -0.063 ----- -1.468 -9.307 0.598 RESID 69 (E): ----- 0.383 ----- -3.515 0.207 ----- RESID 70 (R): 2.713 0.477 ----- -7.004 0.083 0.594 RESID 71 (R): 3.305 -1.472 ----- -4.688 0.478 -0.225 RESID 73 (K): ----- -0.006 ----- -2.986 -1.751 ----- RESID 74 (F): -2.448 0.445 ----- -3.520 -3.195 0.778 RESID 75 (G): 4.118 ----- ----- -2.317 ----- 0.220 RESID 76 (S): -2.184 -0.143 ----- -3.627 -2.327 0.033 RESID 77 (S): -4.300 -0.289 ----- -3.771 -1.902 -0.066 RESID 78 (K): -3.843 0.679 ----- -5.647 -3.198 0.118 RESID 79 (E): -1.156 0.100 ----- -1.459 -3.016 1.017 RESID 80 (I): -0.680 0.098 ----- -3.300 -1.732 -0.721 RESID 81 (D): 1.190 -0.041 ----- -1.981 -2.912 -0.275 RESID 82 (M): -0.228 0.531 ----- -4.500 -2.960 0.389 RESID 83 (A): 4.269 -0.117 ----- -1.196 -3.568 2.317 RESID 84 (I): -2.489 -0.100 ----- -1.103 -2.425 0.735 RESID 85 (V): -3.191 0.488 ----- -11.684 -2.385 0.007 RESID 86 (T): 1.453 0.063 ----- -6.345 -2.496 0.431 RESID 87 (L): -0.317 0.549 ----- -1.032 -9.848 -0.049 RESID 88 (K): -0.515 0.404 ----- -3.582 -2.453 0.429 RESID 89 (V): -0.094 0.222 ----- -9.959 ----- 0.130 RESID 90 (F): -0.640 0.457 ----- -4.169 -2.582 -0.554 RESID 91 (A): -3.040 0.903 ----- -0.501 -2.138 0.748 RESID 92 (V): -4.736 -0.054 ----- -3.225 -0.662 0.371 RESID 93 (A): -1.167 0.479 ----- -4.516 -1.448 0.112 RESID 94 (G): -2.472 ----- ----- -2.048 ----- -0.392 RESID 95 (L): -0.816 -0.068 ----- -2.893 -2.981 -0.181 RESID 96 (L): -2.159 -0.101 ----- -2.216 -2.773 -0.009 RESID 97 (N): -0.275 -0.184 ----- -2.764 -2.492 -0.748 RESID 98 (M): -1.161 0.267 ----- -4.293 -3.457 0.352 RESID 99 (T): 6.534 -0.318 ----- -0.946 -2.867 0.314 RESID 100 (V): ----- -0.055 ----- -5.564 ----- 0.728 RESID 101 (S): 1.375 -0.177 ----- -1.784 -1.644 -0.762 RESID 102 (T): 0.169 0.429 ----- -3.579 -0.735 -0.077 RESID 103 (A): -4.254 -0.061 ----- -3.334 -3.081 -0.069 RESID 104 (A): -0.842 0.244 ----- -2.280 -1.733 0.226 RESID 105 (A): -0.348 0.207 ----- -2.582 -2.574 0.327 RESID 106 (A): 0.405 -0.654 ----- -3.913 -1.999 0.208 RESID 107 (E): 0.107 -0.152 ----- -2.378 -2.427 0.727 RESID 108 (N): 0.261 0.159 ----- -2.838 -2.993 0.009 RESID 109 (M): -0.018 0.115 ----- -2.257 -2.208 0.333 RESID 110 (Y): 1.359 -0.380 ----- -2.927 -2.069 -0.363 RESID 111 (S): -3.852 0.333 ----- -2.655 -2.571 -0.540 RESID 112 (Q): 3.472 0.015 ----- -2.446 -3.115 0.562 RESID 113 (M): -2.690 -0.053 ----- -3.588 -2.262 -0.180 RESID 114 (G): 1.149 ----- ----- -2.251 ----- 0.279 RESID 115 (L): -4.049 -0.421 ----- -1.926 -6.792 -0.529 RESID 116 (D): -0.325 -0.089 ----- -1.434 -5.906 1.068 RESID 117 (T): 0.217 -0.266 ----- -3.225 -0.801 -1.117 RESID 118 (R): 3.496 -0.213 ----- -1.999 2.306 0.767 RESID 119 (P): ----- -2.685 ----- -2.949 ----- ----- RESID 120 (S): -4.670 0.027 ----- -3.575 -2.997 -0.291 RESID 121 (M): 4.942 0.083 ----- -2.926 -0.204 0.207 RESID 122 (K): ----- -0.149 ----- -2.361 ----- ----- RESID 123 (E): -0.671 ----- ----- -7.644 -0.888 0.198 RESID 124 (A): 2.928 0.221 ----- -2.248 -1.767 0.060 RESID 125 (G): -0.541 ----- ----- -2.628 ----- -0.181 RESID 126 (G): 3.077 ----- ----- -2.497 ----- 0.741 RESID 127 (K): 1.041 0.361 ----- -3.043 -1.683 -0.331 RESID 128 (E): 2.465 ----- ----- -0.477 ----- 0.014 RESID 129 (E): 0.586 ----- ----- 0.347 0.245 0.089 RESID 130 (G): -2.429 ----- ----- -3.013 ----- 1.719 RESID 132 (P): ----- -0.146 ----- -2.623 -3.107 ----- RESID 133 (Q): 3.576 -0.491 ----- -1.816 -0.450 -0.115 RESID 134 (A): 1.005 -0.326 ----- -2.781 -3.387 -0.452 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 116 Average Difference: 0.203 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 106 Average Difference: -0.014 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 8.076 ppm Count: 1 Average Difference: 8.076 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.409 ppm Count: 128 Average Difference: 2.648 +/- 2.156 ppm DATA CS_STAT_INFO CB RMS: 3.399 ppm Count: 105 Average Difference: 2.381 +/- 2.437 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 118 Average Difference: -0.128 +/- 0.518 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (N): N 119.366 119.366 117.482 1.884 RESID 3 (N): HA 4.583 4.583 5.176 -0.594 RESID 3 (N): CA 51.391 51.391 53.841 -2.450 RESID 3 (N): CB 35.712 35.712 40.276 -4.564 RESID 3 (N): H 8.596 8.596 8.754 -0.158 RESID 4 (G): N 112.829 112.829 107.998 4.831 RESID 4 (G): CA 42.702 42.702 44.995 -2.293 RESID 4 (G): H 8.073 8.073 7.973 0.100 RESID 5 (A): N 123.630 123.630 121.927 1.703 RESID 5 (A): HA 4.403 4.403 4.907 -0.504 RESID 5 (A): CA 49.640 49.640 52.648 -3.008 RESID 5 (A): CB 16.414 16.414 19.654 -3.240 RESID 5 (A): H 8.008 8.008 8.246 -0.238 RESID 6 (S): N 114.866 114.866 117.144 -2.278 RESID 6 (S): HA 4.270 4.270 4.519 -0.249 RESID 6 (S): CA 56.023 56.023 58.963 -2.940 RESID 6 (S): CB 60.936 60.936 63.502 -2.566 RESID 6 (S): H 8.293 8.293 8.509 -0.216 RESID 7 (R): N 119.250 119.250 122.180 -2.930 RESID 7 (R): CA 59.506 59.506 59.420 0.086 RESID 7 (R): CB 30.422 30.422 30.244 0.179 RESID 7 (R): H 8.305 8.305 8.556 -0.251 RESID 8 (D): N 119.662 119.662 118.709 0.953 RESID 8 (D): HA 4.153 4.153 4.500 -0.347 RESID 8 (D): CA 56.554 56.554 57.725 -1.171 RESID 8 (D): CB 26.501 26.501 40.241 -13.740 RESID 8 (D): H 7.915 7.915 8.760 -0.845 RESID 9 (W): N 121.861 121.861 121.508 0.353 RESID 9 (W): HA 4.116 4.116 4.305 -0.189 RESID 9 (W): CA 55.962 55.962 60.676 -4.714 RESID 9 (W): CB 28.022 28.022 29.748 -1.726 RESID 9 (W): H 8.222 8.222 8.144 0.078 RESID 10 (K): N 118.681 118.681 118.559 0.122 RESID 10 (K): HA 4.282 4.282 3.885 0.397 RESID 10 (K): CA 58.899 58.899 59.950 -1.051 RESID 10 (K): CB 28.039 28.039 32.396 -4.357 RESID 10 (K): H 8.003 8.003 7.949 0.054 RESID 11 (M): N 119.366 119.366 118.756 0.610 RESID 11 (M): HA 4.559 4.559 4.145 0.414 RESID 11 (M): CA 53.485 53.485 58.479 -4.994 RESID 11 (M): H 8.041 8.041 7.984 0.057 RESID 12 (A): N 122.650 122.650 122.684 -0.034 RESID 12 (A): HA 4.209 4.209 4.071 0.138 RESID 12 (A): CA 59.799 59.799 54.998 4.801 RESID 12 (A): CB 17.772 17.772 18.373 -0.601 RESID 12 (A): H 7.904 7.904 8.148 -0.244 RESID 13 (I): N 117.322 117.322 117.668 -0.346 RESID 13 (I): CA 64.578 64.578 64.443 0.135 RESID 13 (I): CB 28.903 28.903 37.488 -8.585 RESID 13 (I): H 8.380 8.380 7.715 0.665 RESID 15 (R): CA 59.916 59.916 58.169 1.747 RESID 16 (C): N 116.263 116.263 119.564 -3.301 RESID 16 (C): HA 4.045 4.045 4.209 -0.164 RESID 16 (C): CA 59.784 59.784 62.096 -2.312 RESID 16 (C): CB 28.810 28.810 26.946 1.864 RESID 16 (C): H 7.799 7.799 7.966 -0.167 RESID 17 (S): N 114.606 114.606 115.349 -0.743 RESID 17 (S): HA 4.952 4.952 4.406 0.546 RESID 17 (S): CA 58.171 58.171 60.622 -2.451 RESID 17 (S): CB 60.740 60.740 62.623 -1.883 RESID 17 (S): H 7.830 7.830 8.361 -0.531 RESID 18 (N): N 116.143 116.143 118.860 -2.717 RESID 18 (N): HA 5.008 5.008 4.825 0.183 RESID 18 (N): CA 50.475 50.475 53.069 -2.594 RESID 18 (N): CB 37.289 37.289 39.339 -2.050 RESID 18 (N): H 7.557 7.557 7.844 -0.287 RESID 19 (V): N 121.616 121.616 119.854 1.762 RESID 19 (V): HA 3.499 3.499 4.339 -0.840 RESID 19 (V): CA 59.730 59.730 60.086 -0.356 RESID 19 (V): CB 29.042 29.042 34.006 -4.964 RESID 19 (V): H 7.919 7.919 7.608 0.311 RESID 20 (A): N 129.139 129.139 127.361 1.778 RESID 20 (A): HA 4.795 4.795 4.939 -0.144 RESID 20 (A): C 169.500 169.500 178.629 -9.129 RESID 20 (A): CA 49.415 49.415 49.612 -0.197 RESID 20 (A): CB 17.716 17.716 21.019 -3.303 RESID 20 (A): H 8.150 8.150 7.921 0.229 RESID 21 (V): N 120.390 120.390 116.286 4.104 RESID 21 (V): HA 3.767 3.767 3.518 0.249 RESID 21 (V): CA 63.578 63.578 64.215 -0.637 RESID 21 (V): CB 29.746 29.746 31.551 -1.805 RESID 21 (V): H 8.319 8.319 7.869 0.450 RESID 22 (G): N 108.884 108.884 106.405 2.479 RESID 22 (G): CA 41.968 41.968 44.863 -2.895 RESID 22 (G): H 8.221 8.221 7.415 0.806 RESID 23 (V): N 117.439 117.439 119.218 -1.779 RESID 23 (V): HA 4.238 4.238 3.961 0.277 RESID 23 (V): CA 59.088 59.088 63.911 -4.823 RESID 23 (V): CB 30.434 30.434 32.053 -1.619 RESID 23 (V): H 8.003 8.003 8.619 -0.616 RESID 24 (G): N 112.616 112.616 106.260 6.356 RESID 24 (G): CA 42.779 42.779 44.595 -1.816 RESID 24 (G): H 8.716 8.716 7.769 0.947 RESID 25 (G): N 108.753 108.753 108.795 -0.042 RESID 25 (G): CA 42.000 42.000 44.908 -2.908 RESID 25 (G): H 8.286 8.286 8.140 0.146 RESID 26 (K): HA 4.376 4.376 4.409 -0.033 RESID 26 (K): CA 53.512 53.512 56.323 -2.811 RESID 27 (S): HA 4.922 4.922 4.472 0.450 RESID 27 (S): CA 56.876 56.876 58.327 -1.451 RESID 27 (S): CB 64.578 64.578 63.206 1.372 RESID 27 (S): H 7.831 7.831 8.026 -0.195 RESID 28 (K): N 122.919 122.919 124.481 -1.562 RESID 28 (K): HA 4.184 4.184 4.207 -0.023 RESID 28 (K): CA 56.539 56.539 56.152 0.387 RESID 28 (K): CB 33.366 33.366 31.697 1.669 RESID 28 (K): H 8.589 8.589 8.250 0.339 RESID 29 (K): N 120.917 120.917 121.334 -0.417 RESID 29 (K): HA 4.383 4.383 4.826 -0.443 RESID 29 (K): CA 53.535 53.535 55.029 -1.494 RESID 29 (K): CB 32.076 32.076 33.916 -1.841 RESID 29 (K): H 8.471 8.471 7.587 0.884 RESID 30 (F): N 119.366 119.366 120.138 -0.772 RESID 30 (F): HA 3.858 3.858 4.476 -0.618 RESID 30 (F): CA 58.172 58.172 58.844 -0.672 RESID 30 (F): CB 38.242 38.242 39.940 -1.698 RESID 30 (F): H 8.000 8.000 8.263 -0.263 RESID 31 (G): N 106.991 106.991 104.470 2.521 RESID 31 (G): CA 40.936 40.936 44.312 -3.376 RESID 31 (G): H 8.404 8.404 7.127 1.277 RESID 32 (E): N 120.491 120.491 120.029 0.462 RESID 32 (E): HA 4.112 4.112 4.084 0.028 RESID 32 (E): CA 58.171 58.171 59.417 -1.246 RESID 32 (E): CB 27.306 27.306 29.565 -2.259 RESID 32 (E): H 9.168 9.168 8.897 0.271 RESID 33 (G): N 109.241 109.241 108.552 0.689 RESID 33 (G): CA 43.591 43.591 47.053 -3.462 RESID 33 (G): H 8.613 8.613 8.546 0.067 RESID 34 (N): N 118.241 118.241 120.360 -2.119 RESID 34 (N): HA 4.038 4.038 4.506 -0.468 RESID 34 (N): CA 54.463 54.463 55.905 -1.442 RESID 34 (N): CB 36.394 36.394 38.072 -1.678 RESID 34 (N): H 7.897 7.897 7.924 -0.027 RESID 35 (F): N 117.116 117.116 118.534 -1.418 RESID 35 (F): HA 4.088 4.088 4.137 -0.049 RESID 35 (F): CA 59.312 59.312 60.306 -0.994 RESID 35 (F): CB 35.828 35.828 37.466 -1.638 RESID 35 (F): H 7.180 7.180 7.542 -0.362 RESID 36 (R): N 117.825 117.825 119.201 -1.376 RESID 36 (R): HA 3.572 3.572 4.057 -0.485 RESID 36 (R): CA 58.242 58.242 59.622 -1.380 RESID 36 (R): CB 33.997 33.997 29.700 4.297 RESID 36 (R): H 8.278 8.278 8.045 0.233 RESID 37 (W): N 118.845 118.845 121.497 -2.652 RESID 37 (W): HA 4.134 4.134 4.237 -0.103 RESID 37 (W): CA 58.900 58.900 61.152 -2.252 RESID 37 (W): CB 27.449 27.449 29.274 -1.825 RESID 37 (W): H 8.106 8.106 8.033 0.073 RESID 38 (A): N 119.609 119.609 122.915 -3.306 RESID 38 (A): HA 4.429 4.429 3.822 0.607 RESID 38 (A): CA 52.894 52.894 54.828 -1.934 RESID 38 (A): CB 16.399 16.399 18.706 -2.307 RESID 38 (A): H 8.332 8.332 7.993 0.339 RESID 39 (I): N 114.866 114.866 119.535 -4.669 RESID 39 (I): HA 4.364 4.364 3.529 0.835 RESID 39 (I): CA 55.584 55.584 66.072 -10.488 RESID 39 (I): CB 31.492 31.492 37.718 -6.226 RESID 39 (I): H 8.161 8.161 8.352 -0.191 RESID 40 (R): N 120.240 120.240 117.819 2.421 RESID 40 (R): HA 4.066 4.066 3.829 0.237 RESID 40 (R): CA 56.639 56.639 59.637 -2.998 RESID 40 (R): CB 29.809 29.809 29.957 -0.148 RESID 40 (R): H 8.446 8.446 8.284 0.162 RESID 41 (M): HA 4.305 4.305 3.911 0.394 RESID 41 (M): CA 53.585 53.585 58.708 -5.123 RESID 41 (M): CB 29.902 29.902 31.859 -1.957 RESID 42 (A): N 122.782 122.782 121.992 0.790 RESID 42 (A): HA 4.548 4.548 3.880 0.668 RESID 42 (A): CA 52.276 52.276 55.273 -2.997 RESID 42 (A): CB 16.860 16.860 17.842 -0.982 RESID 42 (A): H 8.556 8.556 7.712 0.844 RESID 43 (N): N 119.366 119.366 117.008 2.358 RESID 43 (N): HA 4.694 4.694 4.445 0.249 RESID 43 (N): CA 50.337 50.337 55.776 -5.439 RESID 43 (N): CB 35.691 35.691 37.999 -2.308 RESID 43 (N): H 8.613 8.613 7.928 0.685 RESID 44 (V): N 118.466 118.466 119.711 -1.245 RESID 44 (V): HA 3.899 3.899 3.860 0.039 RESID 44 (V): CA 63.094 63.094 65.395 -2.301 RESID 44 (V): CB 28.921 28.921 31.812 -2.891 RESID 44 (V): H 8.464 8.464 7.636 0.828 RESID 45 (S): N 113.763 113.763 114.897 -1.134 RESID 45 (S): HA 4.328 4.328 4.069 0.259 RESID 45 (S): CA 58.553 58.553 61.384 -2.831 RESID 45 (S): CB 61.343 61.343 63.418 -2.075 RESID 45 (S): H 7.963 7.963 8.311 -0.348 RESID 46 (T): N 106.729 106.729 110.772 -4.043 RESID 46 (T): HA 4.602 4.602 4.216 0.386 RESID 46 (T): CA 58.026 58.026 63.369 -5.343 RESID 46 (T): CB 67.285 67.285 69.375 -2.090 RESID 46 (T): H 7.560 7.560 8.306 -0.746 RESID 47 (G): N 109.384 109.384 108.760 0.624 RESID 47 (G): CA 43.809 43.809 44.813 -1.004 RESID 47 (G): H 7.539 7.539 7.165 0.374 RESID 48 (R): N 120.563 120.563 120.795 -0.232 RESID 48 (R): HA 4.353 4.353 4.336 0.017 RESID 48 (R): CA 52.339 52.339 56.131 -3.792 RESID 48 (R): CB 29.760 29.760 32.504 -2.744 RESID 48 (R): H 8.220 8.220 8.143 0.077 RESID 49 (E): N 122.874 122.874 121.602 1.272 RESID 49 (E): HA 4.322 4.322 4.117 0.205 RESID 49 (E): CA 54.134 54.134 56.987 -2.853 RESID 49 (E): CB 29.104 29.104 29.687 -0.583 RESID 49 (E): H 8.661 8.661 8.550 0.111 RESID 50 (P): CA 65.894 65.894 64.368 1.526 RESID 51 (G): N 102.859 102.859 108.560 -5.701 RESID 51 (G): CA 42.077 42.077 45.637 -3.560 RESID 51 (G): H 8.368 8.368 8.340 0.028 RESID 52 (D): N 120.491 120.491 120.601 -0.110 RESID 52 (D): HA 4.380 4.380 4.882 -0.502 RESID 52 (D): CA 51.681 51.681 53.179 -1.498 RESID 52 (D): CB 37.801 37.801 44.550 -6.749 RESID 52 (D): H 7.204 7.204 7.964 -0.760 RESID 53 (I): N 127.662 127.662 115.682 11.980 RESID 53 (I): HA 4.530 4.530 4.695 -0.165 RESID 53 (I): CA 54.127 54.127 58.307 -4.180 RESID 53 (I): CB 35.495 35.495 38.333 -2.837 RESID 53 (I): H 8.255 8.255 7.947 0.308 RESID 54 (P): HA 4.486 4.486 4.626 -0.140 RESID 54 (P): CA 60.119 60.119 62.864 -2.745 RESID 54 (P): CB 28.795 28.795 33.307 -4.513 RESID 55 (E): N 117.116 117.116 119.496 -2.380 RESID 55 (E): HA 4.506 4.506 4.397 0.109 RESID 55 (E): CA 54.283 54.283 56.727 -2.444 RESID 55 (E): CB 29.682 29.682 29.979 -0.297 RESID 55 (E): H 8.580 8.580 8.596 -0.016 RESID 56 (T): N 105.122 105.122 113.829 -8.707 RESID 56 (T): HA 4.832 4.832 4.549 0.283 RESID 56 (T): CA 55.381 55.381 60.680 -5.299 RESID 56 (T): CB 70.771 70.771 71.151 -0.380 RESID 56 (T): H 7.367 7.367 7.606 -0.239 RESID 57 (L): N 122.564 122.564 125.018 -2.454 RESID 57 (L): HA 4.432 4.432 4.114 0.318 RESID 57 (L): CA 55.409 55.409 57.614 -2.205 RESID 57 (L): CB 37.861 37.861 41.966 -4.105 RESID 57 (L): H 9.222 9.222 8.840 0.382 RESID 58 (D): N 119.366 119.366 117.615 1.751 RESID 58 (D): CA 58.280 58.280 58.089 0.191 RESID 58 (D): CB 37.357 37.357 40.334 -2.977 RESID 58 (D): H 8.570 8.570 8.537 0.033 RESID 59 (Q): N 118.241 118.241 120.077 -1.836 RESID 59 (Q): HA 4.032 4.032 4.083 -0.051 RESID 59 (Q): CA 55.917 55.917 58.700 -2.783 RESID 59 (Q): CB 26.074 26.074 28.738 -2.664 RESID 59 (Q): H 7.823 7.823 7.677 0.146 RESID 60 (L): N 121.691 121.691 120.345 1.346 RESID 60 (L): HA 4.079 4.079 3.960 0.119 RESID 60 (L): CA 55.271 55.271 58.253 -2.982 RESID 60 (L): CB 47.637 47.637 41.827 5.810 RESID 60 (L): H 8.187 8.187 7.870 0.317 RESID 61 (R): N 117.960 117.960 119.251 -1.291 RESID 61 (R): HA 4.066 4.066 4.067 -0.001 RESID 61 (R): CA 56.182 56.182 59.467 -3.285 RESID 61 (R): CB 28.916 28.916 30.127 -1.211 RESID 61 (R): H 9.133 9.133 7.810 1.323 RESID 62 (L): N 118.408 118.408 119.793 -1.385 RESID 62 (L): HA 4.026 4.026 4.149 -0.123 RESID 62 (L): CA 56.080 56.080 57.546 -1.466 RESID 62 (L): CB 38.364 38.364 41.689 -3.325 RESID 62 (L): H 7.817 7.817 7.825 -0.008 RESID 63 (V): N 119.177 119.177 120.513 -1.336 RESID 63 (V): HA 3.537 3.537 3.668 -0.131 RESID 63 (V): CA 64.501 64.501 66.102 -1.601 RESID 63 (V): CB 28.884 28.884 31.094 -2.210 RESID 63 (V): H 7.368 7.368 7.681 -0.313 RESID 64 (I): N 119.068 119.068 120.584 -1.516 RESID 64 (I): HA 3.540 3.540 3.612 -0.072 RESID 64 (I): CA 64.481 64.481 65.337 -0.856 RESID 64 (I): CB 34.712 34.712 37.937 -3.225 RESID 64 (I): H 8.320 8.320 7.669 0.651 RESID 65 (C): N 119.131 119.131 118.632 0.499 RESID 65 (C): HA 4.330 4.330 3.934 0.396 RESID 65 (C): CA 60.908 60.908 65.319 -4.411 RESID 65 (C): CB 23.892 23.892 27.234 -3.342 RESID 65 (C): H 9.076 9.076 7.915 1.161 RESID 66 (D): N 120.537 120.537 120.553 -0.016 RESID 66 (D): HA 4.312 4.312 4.361 -0.049 RESID 66 (D): CA 57.764 57.764 57.055 0.709 RESID 66 (D): CB 38.185 38.185 40.688 -2.503 RESID 66 (D): H 8.512 8.512 7.922 0.590 RESID 67 (L): N 119.364 119.364 121.160 -1.796 RESID 67 (L): HA 3.970 3.970 3.936 0.034 RESID 67 (L): CA 56.986 56.986 58.376 -1.389 RESID 67 (L): CB 32.746 32.746 42.091 -9.345 RESID 67 (L): H 8.971 8.971 8.232 0.739 RESID 69 (E): HA 4.429 4.429 4.089 0.340 RESID 69 (E): CA 55.765 55.765 59.386 -3.621 RESID 69 (E): CB 29.801 29.801 29.459 0.343 RESID 70 (R): N 122.186 122.186 119.527 2.659 RESID 70 (R): HA 4.486 4.486 4.022 0.464 RESID 70 (R): CA 52.533 52.533 59.532 -6.999 RESID 70 (R): CB 30.341 30.341 30.258 0.083 RESID 70 (R): H 8.345 8.345 7.771 0.574 RESID 71 (R): N 121.616 121.616 118.136 3.480 RESID 71 (R): HA 2.624 2.624 4.104 -1.480 RESID 71 (R): CA 54.179 54.179 58.899 -4.720 RESID 71 (R): CB 30.007 30.007 29.540 0.467 RESID 71 (R): H 8.480 8.480 8.673 -0.193 RESID 73 (K): HA 4.072 4.072 4.097 -0.025 RESID 73 (K): CA 55.976 55.976 58.666 -2.691 RESID 73 (K): CB 30.752 30.752 32.325 -1.573 RESID 74 (F): N 115.001 115.001 117.204 -2.203 RESID 74 (F): HA 4.822 4.822 4.387 0.435 RESID 74 (F): CA 55.121 55.121 58.645 -3.524 RESID 74 (F): CB 37.587 37.587 40.651 -3.064 RESID 74 (F): H 8.530 8.530 7.747 0.783 RESID 75 (G): N 110.366 110.366 106.151 4.215 RESID 75 (G): CA 42.004 42.004 44.255 -2.251 RESID 75 (G): H 7.799 7.799 7.533 0.266 RESID 76 (S): N 113.283 113.283 115.452 -2.169 RESID 76 (S): HA 4.523 4.523 4.895 -0.372 RESID 76 (S): CA 54.361 54.361 58.406 -4.045 RESID 76 (S): CB 61.887 61.887 64.332 -2.445 RESID 76 (S): H 8.417 8.417 8.281 0.136 RESID 77 (S): N 114.950 114.950 118.873 -3.923 RESID 77 (S): HA 4.535 4.535 4.812 -0.277 RESID 77 (S): CA 53.833 53.833 57.450 -3.618 RESID 77 (S): CB 63.488 63.488 64.862 -1.374 RESID 77 (S): H 8.428 8.428 8.433 -0.005 RESID 78 (K): N 122.032 122.032 124.745 -2.713 RESID 78 (K): HA 4.675 4.675 3.986 0.689 RESID 78 (K): CA 54.127 54.127 59.865 -5.738 RESID 78 (K): CB 29.235 29.235 32.405 -3.170 RESID 78 (K): H 9.044 9.044 8.946 0.098 RESID 79 (E): N 118.232 118.232 119.630 -1.398 RESID 79 (E): HA 4.292 4.292 4.399 -0.107 RESID 79 (E): CA 58.104 58.104 59.336 -1.232 RESID 79 (E): CB 26.846 26.846 29.772 -2.926 RESID 79 (E): H 8.795 8.795 7.854 0.941 RESID 80 (I): N 120.491 120.491 121.265 -0.774 RESID 80 (I): HA 3.729 3.729 3.649 0.080 RESID 80 (I): CA 62.466 62.466 65.780 -3.314 RESID 80 (I): CB 36.109 36.109 37.860 -1.751 RESID 80 (I): H 7.892 7.892 8.151 -0.259 RESID 81 (D): N 120.491 120.491 118.796 1.695 RESID 81 (D): HA 4.306 4.306 4.321 -0.015 RESID 81 (D): CA 55.374 55.374 57.653 -2.279 RESID 81 (D): CB 37.376 37.376 40.807 -3.431 RESID 81 (D): H 8.424 8.424 8.470 -0.046 RESID 82 (M): N 118.588 118.588 119.751 -1.163 RESID 82 (M): HA 4.610 4.610 4.210 0.400 RESID 82 (M): CA 54.472 54.472 58.939 -4.467 RESID 82 (M): CB 29.557 29.557 32.637 -3.080 RESID 82 (M): H 8.215 8.215 7.809 0.406 RESID 83 (A): N 127.525 127.525 123.088 4.437 RESID 83 (A): HA 4.099 4.099 4.163 -0.064 RESID 83 (A): CA 53.908 53.908 55.026 -1.118 RESID 83 (A): CB 14.810 14.810 18.281 -3.471 RESID 83 (A): H 10.165 10.165 7.884 2.281 RESID 84 (I): N 115.968 115.968 118.300 -2.332 RESID 84 (I): HA 3.534 3.534 3.529 0.005 RESID 84 (I): CA 64.377 64.377 65.282 -0.905 RESID 84 (I): CB 35.417 35.417 37.766 -2.349 RESID 84 (I): H 8.437 8.437 7.796 0.641 RESID 85 (V): N 117.106 117.106 119.569 -2.463 RESID 85 (V): HA 4.045 4.045 3.502 0.543 RESID 85 (V): CA 55.925 55.925 67.287 -11.362 RESID 85 (V): CB 29.185 29.185 31.689 -2.504 RESID 85 (V): H 7.835 7.835 7.828 0.007 RESID 86 (T): N 116.673 116.673 114.085 2.588 RESID 86 (T): HA 4.181 4.181 3.817 0.364 RESID 86 (T): CA 59.627 59.627 66.141 -6.514 RESID 86 (T): CB 65.856 65.856 68.715 -2.859 RESID 86 (T): H 8.254 8.254 8.146 0.108 RESID 87 (L): N 121.447 121.447 121.738 -0.291 RESID 87 (L): HA 4.582 4.582 4.145 0.437 RESID 87 (L): CA 56.856 56.856 57.312 -0.456 RESID 87 (L): CB 31.825 31.825 41.681 -9.856 RESID 87 (L): H 7.913 7.913 8.344 -0.431 RESID 88 (K): N 119.505 119.505 120.615 -1.110 RESID 88 (K): HA 4.141 4.141 3.823 0.318 RESID 88 (K): CA 56.070 56.070 59.328 -3.258 RESID 88 (K): CB 29.887 29.887 32.065 -2.178 RESID 88 (K): H 7.970 7.970 7.543 0.427 RESID 89 (V): N 119.366 119.366 119.220 0.146 RESID 89 (V): HA 3.820 3.820 3.711 0.109 RESID 89 (V): CA 56.956 56.956 66.314 -9.358 RESID 89 (V): H 8.082 8.082 7.752 0.330 RESID 90 (F): N 119.366 119.366 120.114 -0.748 RESID 90 (F): HA 4.424 4.424 3.910 0.514 RESID 90 (F): CA 55.151 55.151 59.607 -4.456 RESID 90 (F): CB 35.630 35.630 37.998 -2.368 RESID 90 (F): H 8.104 8.104 7.880 0.224 RESID 91 (A): N 118.916 118.916 121.805 -2.889 RESID 91 (A): HA 4.516 4.516 3.625 0.891 RESID 91 (A): CA 54.412 54.412 54.994 -0.582 RESID 91 (A): CB 15.890 15.890 18.154 -2.264 RESID 91 (A): H 8.187 8.187 7.457 0.730 RESID 92 (V): N 113.741 113.741 119.302 -5.561 RESID 92 (V): HA 3.587 3.587 3.632 -0.045 RESID 92 (V): CA 63.579 63.579 67.334 -3.755 RESID 92 (V): CB 30.792 30.792 31.712 -0.920 RESID 92 (V): H 8.196 8.196 8.201 -0.005 RESID 93 (A): N 119.366 119.366 119.842 -0.476 RESID 93 (A): HA 4.694 4.694 4.115 0.579 RESID 93 (A): CA 50.281 50.281 54.193 -3.912 RESID 93 (A): CB 16.715 16.715 18.208 -1.493 RESID 93 (A): H 8.564 8.564 8.459 0.105 RESID 94 (G): N 104.958 104.958 107.345 -2.387 RESID 94 (G): CA 43.924 43.924 45.931 -2.007 RESID 94 (G): H 6.940 6.940 7.358 -0.418 RESID 95 (L): N 120.679 120.679 121.824 -1.145 RESID 95 (L): HA 4.005 4.005 4.075 -0.070 RESID 95 (L): CA 54.404 54.404 57.296 -2.892 RESID 95 (L): CB 38.225 38.225 40.998 -2.773 RESID 95 (L): H 7.724 7.724 7.952 -0.228 RESID 96 (L): N 115.261 115.261 117.100 -1.839 RESID 96 (L): HA 4.275 4.275 4.330 -0.055 RESID 96 (L): CA 52.270 52.270 54.773 -2.502 RESID 96 (L): CB 38.686 38.686 41.289 -2.603 RESID 96 (L): H 7.723 7.723 7.746 -0.023 RESID 97 (N): N 112.672 112.672 113.996 -1.324 RESID 97 (N): HA 4.241 4.241 4.443 -0.202 RESID 97 (N): CA 51.200 51.200 54.512 -3.312 RESID 97 (N): CB 34.445 34.445 36.645 -2.200 RESID 97 (N): H 6.694 6.694 7.609 -0.915 RESID 98 (M): N 115.968 115.968 118.593 -2.625 RESID 98 (M): HA 4.614 4.614 4.443 0.171 RESID 98 (M): CA 51.685 51.685 55.876 -4.191 RESID 98 (M): CB 29.808 29.808 34.317 -4.509 RESID 98 (M): H 8.168 8.168 7.778 0.390 RESID 99 (T): N 118.683 118.683 114.174 4.509 RESID 99 (T): HA 4.184 4.184 4.511 -0.327 RESID 99 (T): CA 59.813 59.813 61.487 -1.674 RESID 99 (T): CB 65.438 65.438 68.664 -3.226 RESID 99 (T): H 8.562 8.562 8.282 0.280 RESID 100 (V): HA 4.119 4.119 4.069 0.050 RESID 100 (V): CA 56.702 56.702 62.429 -5.728 RESID 100 (V): H 8.392 8.392 7.775 0.617 RESID 101 (S): N 121.736 121.736 112.904 8.832 RESID 101 (S): HA 4.645 4.645 4.655 -0.010 RESID 101 (S): CA 56.852 56.852 59.263 -2.410 RESID 101 (S): CB 61.739 61.739 64.100 -2.361 RESID 101 (S): H 8.079 8.079 8.612 -0.533 RESID 102 (T): N 110.147 110.147 109.959 0.188 RESID 102 (T): HA 5.450 5.450 5.033 0.417 RESID 102 (T): CA 56.522 56.522 59.969 -3.447 RESID 102 (T): CB 71.007 71.007 71.647 -0.639 RESID 102 (T): H 7.276 7.276 7.460 -0.184 RESID 103 (A): N 124.013 124.013 125.456 -1.443 RESID 103 (A): HA 3.954 3.954 4.062 -0.108 RESID 103 (A): CA 52.278 52.278 55.769 -3.491 RESID 103 (A): CB 15.684 15.684 18.554 -2.870 RESID 103 (A): H 8.433 8.433 8.461 -0.028 RESID 104 (A): N 119.649 119.649 120.803 -1.154 RESID 104 (A): HA 4.286 4.286 4.011 0.275 RESID 104 (A): CA 52.302 52.302 54.583 -2.281 RESID 104 (A): CB 16.520 16.520 18.166 -1.646 RESID 104 (A): H 8.474 8.474 8.145 0.329 RESID 105 (A): N 120.587 120.587 120.877 -0.290 RESID 105 (A): HA 4.264 4.264 3.987 0.277 RESID 105 (A): CA 52.198 52.198 54.976 -2.778 RESID 105 (A): CB 15.745 15.745 18.246 -2.501 RESID 105 (A): H 8.050 8.050 7.710 0.340 RESID 106 (A): N 121.752 121.752 121.118 0.634 RESID 106 (A): HA 3.267 3.267 3.951 -0.684 RESID 106 (A): CA 51.511 51.511 55.292 -3.781 RESID 106 (A): CB 16.048 16.048 18.163 -2.115 RESID 106 (A): H 8.071 8.071 7.802 0.269 RESID 107 (E): N 119.133 119.133 118.609 0.524 RESID 107 (E): HA 3.859 3.859 3.954 -0.095 RESID 107 (E): CA 57.335 57.335 59.535 -2.200 RESID 107 (E): CB 27.109 27.109 29.473 -2.364 RESID 107 (E): H 8.711 8.711 7.983 0.728 RESID 108 (N): N 118.306 118.306 118.752 -0.446 RESID 108 (N): HA 4.601 4.601 4.513 0.088 RESID 108 (N): CA 53.971 53.971 56.225 -2.254 RESID 108 (N): CB 35.452 35.452 38.316 -2.864 RESID 108 (N): H 8.045 8.045 8.287 -0.242 RESID 109 (M): N 120.038 120.038 120.722 -0.684 RESID 109 (M): HA 4.305 4.305 4.425 -0.120 RESID 109 (M): CA 55.602 55.602 58.584 -2.982 RESID 109 (M): CB 29.771 29.771 32.844 -3.073 RESID 109 (M): H 8.401 8.401 7.878 0.523 RESID 110 (Y): N 121.616 121.616 120.966 0.650 RESID 110 (Y): HA 3.663 3.663 4.067 -0.404 RESID 110 (Y): CA 58.925 58.925 62.022 -3.097 RESID 110 (Y): CB 35.926 35.926 38.518 -2.592 RESID 110 (Y): H 8.651 8.651 8.562 0.089 RESID 111 (S): N 110.621 110.621 112.597 -1.976 RESID 111 (S): HA 4.540 4.540 4.231 0.309 RESID 111 (S): CA 58.395 58.395 59.817 -1.422 RESID 111 (S): CB 60.600 60.600 62.984 -2.385 RESID 111 (S): H 7.394 7.394 7.998 -0.604 RESID 112 (Q): N 125.643 125.643 123.373 2.270 RESID 112 (Q): HA 4.059 4.059 4.070 -0.011 RESID 112 (Q): CA 56.083 56.083 58.581 -2.498 RESID 112 (Q): CB 25.645 25.645 28.985 -3.340 RESID 112 (Q): H 8.774 8.774 8.265 0.509 RESID 113 (M): N 114.866 114.866 116.007 -1.141 RESID 113 (M): HA 4.275 4.275 4.637 -0.362 RESID 113 (M): CA 53.246 53.246 54.800 -1.554 RESID 113 (M): CB 31.365 31.365 33.359 -1.994 RESID 113 (M): H 8.070 8.070 7.693 0.377 RESID 114 (G): N 107.252 107.252 109.005 -1.753 RESID 114 (G): CA 42.960 42.960 46.000 -3.040 RESID 114 (G): H 8.012 8.012 7.728 0.284 RESID 115 (L): N 114.939 114.939 116.730 -1.791 RESID 115 (L): HA 3.875 3.875 3.723 0.152 RESID 115 (L): CA 53.209 53.209 55.469 -2.260 RESID 115 (L): CB 35.458 35.458 40.902 -5.444 RESID 115 (L): H 7.447 7.447 7.658 -0.211 RESID 116 (D): N 116.423 116.423 118.546 -2.123 RESID 116 (D): HA 4.670 4.670 4.882 -0.212 RESID 116 (D): CA 52.303 52.303 52.641 -0.338 RESID 116 (D): CB 37.319 37.319 44.402 -7.083 RESID 116 (D): H 8.518 8.518 7.684 0.834 RESID 117 (T): N 113.582 113.582 114.849 -1.267 RESID 117 (T): HA 4.194 4.194 4.391 -0.197 RESID 117 (T): CA 58.925 58.925 61.901 -2.976 RESID 117 (T): CB 67.320 67.320 69.570 -2.250 RESID 117 (T): H 7.240 7.240 8.224 -0.984 RESID 118 (R): N 126.068 126.068 122.062 4.006 RESID 118 (R): HA 4.566 4.566 4.242 0.324 RESID 118 (R): CA 52.343 52.343 55.165 -2.822 RESID 118 (R): CB 33.708 33.708 29.527 4.181 RESID 118 (R): H 8.711 8.711 8.382 0.329 RESID 119 (P): HA 2.078 2.078 4.531 -2.453 RESID 119 (P): CA 60.043 60.043 63.084 -3.041 RESID 120 (S): N 116.251 116.251 118.276 -2.025 RESID 120 (S): HA 4.385 4.385 4.836 -0.451 RESID 120 (S): CA 55.352 55.352 57.730 -2.378 RESID 120 (S): CB 61.037 61.037 65.013 -3.976 RESID 120 (S): H 8.385 8.385 7.936 0.449 RESID 121 (M): N 123.171 123.171 121.769 1.402 RESID 121 (M): HA 4.289 4.289 4.656 -0.367 RESID 121 (M): CA 53.282 53.282 55.500 -2.218 RESID 121 (M): CB 30.755 30.755 33.780 -3.025 RESID 121 (M): H 8.297 8.297 8.283 0.014 RESID 122 (K): HA 4.258 4.258 4.160 0.098 RESID 122 (K): CA 53.669 53.669 57.627 -3.958 RESID 123 (E): N 122.135 122.135 118.243 3.892 RESID 123 (E): CA 47.903 47.903 56.223 -8.320 RESID 123 (E): CB 30.404 30.404 28.814 1.590 RESID 123 (E): H 8.505 8.505 8.201 0.304 RESID 124 (A): N 125.340 125.340 120.390 4.950 RESID 124 (A): HA 4.331 4.331 4.189 0.142 RESID 124 (A): CA 49.833 49.833 53.794 -3.961 RESID 124 (A): CB 16.665 16.665 17.688 -1.023 RESID 124 (A): H 8.422 8.422 8.609 -0.187 RESID 125 (G): N 108.426 108.426 110.106 -1.680 RESID 125 (G): CA 42.741 42.741 45.147 -2.406 RESID 125 (G): H 8.401 8.401 8.494 -0.093 RESID 126 (G): N 109.792 109.792 108.807 0.985 RESID 126 (G): CA 42.247 42.247 44.565 -2.318 RESID 126 (G): H 8.515 8.515 8.001 0.514 RESID 127 (K): N 120.366 120.366 121.842 -1.476 RESID 127 (K): HA 4.321 4.321 4.404 -0.083 RESID 127 (K): CA 53.544 53.544 56.464 -2.920 RESID 127 (K): CB 30.352 30.352 33.251 -2.899 RESID 127 (K): H 8.244 8.244 8.142 0.102 RESID 128 (E): N 122.270 122.270 119.775 2.495 RESID 128 (E): CA 56.044 56.044 56.072 -0.028 RESID 128 (E): H 8.559 8.559 7.930 0.629 RESID 129 (E): N 122.282 122.282 121.649 0.633 RESID 129 (E): CA 56.536 56.536 56.525 0.011 RESID 129 (E): CB 30.189 30.189 30.200 -0.011 RESID 129 (E): H 8.027 8.027 8.466 -0.439 RESID 130 (G): N 110.258 110.258 110.597 -0.339 RESID 130 (G): CA 41.661 41.661 43.628 -1.967 RESID 130 (G): H 10.190 10.190 7.733 2.457 RESID 132 (P): HA 4.379 4.379 4.363 0.016 RESID 132 (P): CA 60.469 60.469 62.859 -2.390 RESID 132 (P): CB 29.231 29.231 32.861 -3.631 RESID 133 (Q): N 119.932 119.932 116.589 3.343 RESID 133 (Q): HA 4.319 4.319 4.016 0.303 RESID 133 (Q): CA 53.249 53.249 56.127 -2.877 RESID 133 (Q): CB 29.655 29.655 27.225 2.430 RESID 133 (Q): H 8.478 8.478 8.501 -0.023 RESID 134 (A): N 124.828 124.828 120.368 4.460 RESID 134 (A): HA 4.249 4.249 4.077 0.172 RESID 134 (A): CA 49.692 49.692 52.831 -3.139 RESID 134 (A): CB 16.024 16.024 18.786 -2.762 RESID 134 (A): H 8.263 8.263 7.986 0.277 N HA C CA CB H RESID 4 (G): 4.831 ----- ----- -2.293 ----- 0.100 RESID 5 (A): 1.703 -0.504 ----- -3.008 -3.240 -0.238 RESID 6 (S): -2.278 -0.249 ----- -2.940 -2.566 -0.216 RESID 7 (R): -2.930 ----- ----- 0.086 0.179 -0.251 RESID 8 (D): 0.953 -0.347 ----- -1.171 -13.740 -0.845 RESID 9 (W): 0.353 -0.189 ----- -4.714 -1.726 0.078 RESID 10 (K): 0.122 0.397 ----- -1.051 -4.357 0.054 RESID 11 (M): 0.610 0.414 ----- -4.994 ----- 0.057 RESID 12 (A): -0.034 0.138 ----- 4.801 -0.601 -0.244 RESID 13 (I): -0.346 ----- ----- 0.135 -8.585 0.665 RESID 15 (R): ----- ----- ----- 1.747 ----- ----- RESID 16 (C): -3.301 -0.164 ----- -2.312 1.864 -0.167 RESID 17 (S): -0.743 0.546 ----- -2.451 -1.883 -0.531 RESID 18 (N): -2.717 0.183 ----- -2.594 -2.050 -0.287 RESID 19 (V): 1.762 -0.840 ----- -0.356 -4.964 0.311 RESID 20 (A): 1.778 -0.144 -9.129 -0.197 -3.303 0.229 RESID 21 (V): 4.104 0.249 ----- -0.637 -1.805 0.450 RESID 22 (G): 2.479 ----- ----- -2.895 ----- 0.806 RESID 23 (V): -1.779 0.277 ----- -4.823 -1.619 -0.616 RESID 24 (G): 6.356 ----- ----- -1.816 ----- 0.947 RESID 25 (G): -0.042 ----- ----- -2.908 ----- 0.146 RESID 26 (K): ----- -0.033 ----- -2.811 ----- ----- RESID 27 (S): ----- 0.450 ----- -1.451 1.372 -0.195 RESID 28 (K): -1.562 -0.023 ----- 0.387 1.669 0.339 RESID 29 (K): -0.417 -0.443 ----- -1.494 -1.841 0.884 RESID 30 (F): -0.772 -0.618 ----- -0.672 -1.698 -0.263 RESID 31 (G): 2.521 ----- ----- -3.376 ----- 1.277 RESID 32 (E): 0.462 0.028 ----- -1.246 -2.259 0.271 RESID 33 (G): 0.689 ----- ----- -3.462 ----- 0.067 RESID 34 (N): -2.119 -0.468 ----- -1.442 -1.678 -0.027 RESID 35 (F): -1.418 -0.049 ----- -0.994 -1.638 -0.362 RESID 36 (R): -1.376 -0.485 ----- -1.380 4.297 0.233 RESID 37 (W): -2.652 -0.103 ----- -2.252 -1.825 0.073 RESID 38 (A): -3.306 0.607 ----- -1.934 -2.307 0.339 RESID 39 (I): -4.669 0.835 ----- -10.488 -6.226 -0.191 RESID 40 (R): 2.421 0.237 ----- -2.998 -0.148 0.162 RESID 41 (M): ----- 0.394 ----- -5.123 -1.957 ----- RESID 42 (A): 0.790 0.668 ----- -2.997 -0.982 0.844 RESID 43 (N): 2.358 0.249 ----- -5.439 -2.308 0.685 RESID 44 (V): -1.245 0.039 ----- -2.301 -2.891 0.828 RESID 45 (S): -1.134 0.259 ----- -2.831 -2.075 -0.348 RESID 46 (T): -4.043 0.386 ----- -5.343 -2.090 -0.746 RESID 47 (G): 0.624 ----- ----- -1.004 ----- 0.374 RESID 48 (R): -0.232 0.017 ----- -3.792 -2.744 0.077 RESID 49 (E): 1.272 0.205 ----- -2.853 -0.583 0.111 RESID 50 (P): ----- ----- ----- 1.526 ----- ----- RESID 51 (G): -5.701 ----- ----- -3.560 ----- 0.028 RESID 52 (D): -0.110 -0.502 ----- -1.498 -6.749 -0.760 RESID 53 (I): 11.980 -0.165 ----- -4.180 -2.837 0.308 RESID 54 (P): ----- -0.140 ----- -2.745 -4.513 ----- RESID 55 (E): -2.380 0.109 ----- -2.444 -0.297 -0.016 RESID 56 (T): -8.707 0.283 ----- -5.299 -0.380 -0.239 RESID 57 (L): -2.454 0.318 ----- -2.205 -4.105 0.382 RESID 58 (D): 1.751 ----- ----- 0.191 -2.977 0.033 RESID 59 (Q): -1.836 -0.051 ----- -2.783 -2.664 0.146 RESID 60 (L): 1.346 0.119 ----- -2.982 5.810 0.317 RESID 61 (R): -1.291 -0.001 ----- -3.285 -1.211 1.323 RESID 62 (L): -1.385 -0.123 ----- -1.466 -3.325 -0.008 RESID 63 (V): -1.336 -0.131 ----- -1.601 -2.210 -0.313 RESID 64 (I): -1.516 -0.072 ----- -0.856 -3.225 0.651 RESID 65 (C): 0.499 0.396 ----- -4.411 -3.342 1.161 RESID 66 (D): -0.016 -0.049 ----- 0.709 -2.503 0.590 RESID 67 (L): -1.796 0.034 ----- -1.389 -9.345 0.739 RESID 69 (E): ----- 0.340 ----- -3.621 0.343 ----- RESID 70 (R): 2.659 0.464 ----- -6.999 0.083 0.574 RESID 71 (R): 3.480 -1.480 ----- -4.720 0.467 -0.193 RESID 73 (K): ----- -0.025 ----- -2.691 -1.573 ----- RESID 74 (F): -2.203 0.435 ----- -3.524 -3.064 0.783 RESID 75 (G): 4.215 ----- ----- -2.251 ----- 0.266 RESID 76 (S): -2.169 -0.372 ----- -4.045 -2.445 0.136 RESID 77 (S): -3.923 -0.277 ----- -3.618 -1.374 -0.005 RESID 78 (K): -2.713 0.689 ----- -5.738 -3.170 0.098 RESID 79 (E): -1.398 -0.107 ----- -1.232 -2.926 0.941 RESID 80 (I): -0.774 0.080 ----- -3.314 -1.751 -0.259 RESID 81 (D): 1.695 -0.015 ----- -2.279 -3.431 -0.046 RESID 82 (M): -1.163 0.400 ----- -4.467 -3.080 0.406 RESID 83 (A): 4.437 -0.064 ----- -1.118 -3.471 2.281 RESID 84 (I): -2.332 0.005 ----- -0.905 -2.349 0.641 RESID 85 (V): -2.463 0.543 ----- -11.362 -2.504 0.007 RESID 86 (T): 2.588 0.364 ----- -6.514 -2.859 0.108 RESID 87 (L): -0.291 0.437 ----- -0.456 -9.856 -0.431 RESID 88 (K): -1.110 0.318 ----- -3.258 -2.178 0.427 RESID 89 (V): 0.146 0.109 ----- -9.358 ----- 0.330 RESID 90 (F): -0.748 0.514 ----- -4.456 -2.368 0.224 RESID 91 (A): -2.889 0.891 ----- -0.582 -2.264 0.730 RESID 92 (V): -5.561 -0.045 ----- -3.755 -0.920 -0.005 RESID 93 (A): -0.476 0.579 ----- -3.912 -1.493 0.105 RESID 94 (G): -2.387 ----- ----- -2.007 ----- -0.418 RESID 95 (L): -1.145 -0.070 ----- -2.892 -2.773 -0.228 RESID 96 (L): -1.839 -0.055 ----- -2.502 -2.603 -0.023 RESID 97 (N): -1.324 -0.202 ----- -3.312 -2.200 -0.915 RESID 98 (M): -2.625 0.171 ----- -4.191 -4.509 0.390 RESID 99 (T): 4.509 -0.327 ----- -1.674 -3.226 0.280 RESID 100 (V): ----- 0.050 ----- -5.728 ----- 0.617 RESID 101 (S): 8.832 -0.010 ----- -2.410 -2.361 -0.533 RESID 102 (T): 0.188 0.417 ----- -3.447 -0.639 -0.184 RESID 103 (A): -1.443 -0.108 ----- -3.491 -2.870 -0.028 RESID 104 (A): -1.154 0.275 ----- -2.281 -1.646 0.329 RESID 105 (A): -0.290 0.277 ----- -2.778 -2.501 0.340 RESID 106 (A): 0.634 -0.684 ----- -3.781 -2.115 0.269 RESID 107 (E): 0.524 -0.095 ----- -2.200 -2.364 0.728 RESID 108 (N): -0.446 0.088 ----- -2.254 -2.864 -0.242 RESID 109 (M): -0.684 -0.120 ----- -2.982 -3.073 0.523 RESID 110 (Y): 0.650 -0.404 ----- -3.097 -2.592 0.089 RESID 111 (S): -1.976 0.309 ----- -1.422 -2.385 -0.604 RESID 112 (Q): 2.270 -0.011 ----- -2.498 -3.340 0.509 RESID 113 (M): -1.141 -0.362 ----- -1.554 -1.994 0.377 RESID 114 (G): -1.753 ----- ----- -3.040 ----- 0.284 RESID 115 (L): -1.791 0.152 ----- -2.260 -5.444 -0.211 RESID 116 (D): -2.123 -0.212 ----- -0.338 -7.083 0.834 RESID 117 (T): -1.267 -0.197 ----- -2.976 -2.250 -0.984 RESID 118 (R): 4.006 0.324 ----- -2.822 4.181 0.329 RESID 119 (P): ----- -2.453 ----- -3.041 ----- ----- RESID 120 (S): -2.025 -0.451 ----- -2.378 -3.976 0.449 RESID 121 (M): 1.402 -0.367 ----- -2.218 -3.025 0.014 RESID 122 (K): ----- 0.098 ----- -3.958 ----- ----- RESID 123 (E): 3.892 ----- ----- -8.320 1.590 0.304 RESID 124 (A): 4.950 0.142 ----- -3.961 -1.023 -0.187 RESID 125 (G): -1.680 ----- ----- -2.406 ----- -0.093 RESID 126 (G): 0.985 ----- ----- -2.318 ----- 0.514 RESID 127 (K): -1.476 -0.083 ----- -2.920 -2.899 0.102 RESID 128 (E): 2.495 ----- ----- -0.028 ----- 0.629 RESID 129 (E): 0.633 ----- ----- 0.011 -0.011 -0.439 RESID 130 (G): -0.339 ----- ----- -1.967 ----- 2.457 RESID 132 (P): ----- 0.016 ----- -2.390 -3.631 ----- RESID 133 (Q): 3.343 0.303 ----- -2.877 2.430 -0.023 RESID 134 (A): 4.460 0.172 ----- -3.139 -2.762 0.277 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 116 Average Difference: 0.087 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 106 Average Difference: -0.016 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 9.129 ppm Count: 1 Average Difference: 9.129 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.437 ppm Count: 128 Average Difference: 2.707 +/- 2.127 ppm DATA CS_STAT_INFO CB RMS: 3.487 ppm Count: 105 Average Difference: 2.351 +/- 2.587 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 118 Average Difference: -0.184 +/- 0.535 ppm