For BMRB entry 18509: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.299 -4.160 RESID 3 (K): N 123.998 123.998 118.172 5.826 RESID 3 (K): C 171.607 171.607 173.710 -2.103 RESID 3 (K): CA 51.178 51.178 54.367 -3.189 RESID 3 (K): H 8.666 8.666 7.449 1.217 RESID 4 (A): N 123.295 123.295 120.616 2.679 RESID 4 (A): C 172.145 172.145 175.104 -2.959 RESID 4 (A): CA 47.504 47.504 50.546 -3.042 RESID 4 (A): H 9.116 9.116 8.115 1.001 RESID 5 (V): N 121.466 121.466 115.971 5.495 RESID 5 (V): C 167.836 167.836 173.899 -6.063 RESID 5 (V): CA 56.875 56.875 60.364 -3.489 RESID 5 (V): H 9.545 9.545 8.721 0.824 RESID 6 (A): N 125.984 125.984 128.410 -2.426 RESID 6 (A): C 171.607 171.607 175.741 -4.134 RESID 6 (A): CA 47.471 47.471 50.261 -2.790 RESID 6 (A): H 9.177 9.177 8.299 0.878 RESID 7 (V): N 123.600 123.600 125.110 -1.510 RESID 7 (V): C 172.244 172.244 173.834 -1.590 RESID 7 (V): CA 58.476 58.476 60.614 -2.138 RESID 7 (V): H 9.116 9.116 7.856 1.260 RESID 8 (L): N 126.455 126.455 125.919 0.536 RESID 8 (L): C 172.557 172.557 175.257 -2.700 RESID 8 (L): CA 51.052 51.052 53.334 -2.282 RESID 8 (L): H 8.916 8.916 8.559 0.357 RESID 9 (K): N 120.820 120.820 120.480 0.340 RESID 9 (K): C 172.509 172.509 175.555 -3.046 RESID 9 (K): CA 51.897 51.897 55.687 -3.790 RESID 9 (K): H 8.315 8.315 8.055 0.260 RESID 10 (G): N 111.249 111.249 110.869 0.380 RESID 10 (G): C 169.847 169.847 174.070 -4.223 RESID 10 (G): CA 42.275 42.275 44.292 -2.017 RESID 10 (G): H 8.968 8.968 8.396 0.572 RESID 11 (D): N 120.904 120.904 120.448 0.456 RESID 11 (D): C 173.132 173.132 177.145 -4.013 RESID 11 (D): CA 51.317 51.317 56.127 -4.810 RESID 11 (D): H 8.745 8.745 8.706 0.039 RESID 12 (G): N 109.862 109.862 108.995 0.867 RESID 12 (G): CA 41.200 41.200 43.089 -1.889 RESID 12 (G): H 7.985 7.985 8.070 -0.085 RESID 13 (P): C 173.640 173.640 175.640 -2.000 RESID 14 (V): N 120.414 120.414 117.727 2.687 RESID 14 (V): C 172.804 172.804 174.212 -1.408 RESID 14 (V): CA 59.884 59.884 59.623 0.261 RESID 14 (V): H 7.476 7.476 8.010 -0.534 RESID 15 (Q): N 122.664 122.664 125.466 -2.802 RESID 15 (Q): C 171.168 171.168 173.917 -2.749 RESID 15 (Q): CA 50.679 50.679 54.796 -4.117 RESID 15 (Q): H 7.938 7.938 8.762 -0.824 RESID 16 (G): N 107.018 107.018 109.576 -2.558 RESID 16 (G): C 167.726 167.726 171.902 -4.176 RESID 16 (G): CA 43.625 43.625 45.251 -1.626 RESID 16 (G): H 8.288 8.288 8.528 -0.240 RESID 17 (I): N 120.248 120.248 116.114 4.134 RESID 17 (I): C 171.194 171.194 174.434 -3.240 RESID 17 (I): CA 58.497 58.497 59.878 -1.381 RESID 17 (I): H 7.948 7.948 7.956 -0.008 RESID 18 (I): N 125.851 125.851 127.672 -1.821 RESID 18 (I): C 168.889 168.889 175.016 -6.127 RESID 18 (I): CA 53.431 53.431 59.681 -6.250 RESID 18 (I): H 8.725 8.725 8.652 0.073 RESID 19 (N): N 123.256 123.256 123.308 -0.052 RESID 19 (N): C 168.903 168.903 173.732 -4.829 RESID 19 (N): CA 49.088 49.088 51.502 -2.414 RESID 19 (N): H 8.727 8.727 8.998 -0.271 RESID 20 (F): N 113.849 113.849 116.849 -3.000 RESID 20 (F): C 173.219 173.219 175.014 -1.795 RESID 20 (F): CA 52.058 52.058 55.239 -3.181 RESID 20 (F): H 8.399 8.399 7.869 0.530 RESID 21 (E): N 121.454 121.454 123.012 -1.558 RESID 21 (E): C 170.280 170.280 175.854 -5.574 RESID 21 (E): CA 53.044 53.044 54.756 -1.712 RESID 21 (E): H 9.526 9.526 8.554 0.972 RESID 22 (Q): N 130.340 130.340 122.697 7.643 RESID 22 (Q): CA 51.180 51.180 53.527 -2.347 RESID 22 (Q): H 9.305 9.305 8.816 0.489 RESID 23 (K): N 128.657 128.657 119.890 8.767 RESID 23 (K): CA 57.241 57.241 55.462 1.779 RESID 23 (K): H 9.088 9.088 8.780 0.308 RESID 24 (E): CA 51.392 51.392 58.093 -6.701 RESID 25 (S): CA 58.078 58.078 59.010 -0.932 RESID 27 (G): N 108.125 108.125 112.645 -4.520 RESID 27 (G): CA 42.925 42.925 44.809 -1.884 RESID 27 (G): H 8.032 8.032 8.130 -0.098 RESID 28 (P): C 173.128 173.128 176.668 -3.540 RESID 29 (V): N 121.267 121.267 121.063 0.204 RESID 29 (V): C 172.198 172.198 175.738 -3.540 RESID 29 (V): CA 57.720 57.720 61.166 -3.446 RESID 29 (V): H 9.089 9.089 8.694 0.395 RESID 30 (K): N 127.589 127.589 128.233 -0.644 RESID 30 (K): C 172.098 172.098 175.106 -3.008 RESID 30 (K): CA 52.642 52.642 56.010 -3.368 RESID 30 (K): H 9.200 9.200 8.158 1.042 RESID 31 (V): N 126.037 126.037 123.416 2.621 RESID 31 (V): C 172.244 172.244 174.509 -2.265 RESID 31 (V): CA 57.139 57.139 59.334 -2.196 RESID 31 (V): H 9.282 9.282 8.410 0.872 RESID 32 (W): N 125.414 125.414 129.655 -4.241 RESID 32 (W): C 170.156 170.156 173.799 -3.643 RESID 32 (W): CA 53.137 53.137 56.474 -3.337 RESID 32 (W): H 8.983 8.983 9.056 -0.073 RESID 33 (G): N 107.848 107.848 112.236 -4.388 RESID 33 (G): C 168.400 168.400 172.335 -3.935 RESID 33 (G): CA 41.567 41.567 44.652 -3.085 RESID 33 (G): H 8.360 8.360 7.879 0.481 RESID 34 (S): N 114.377 114.377 117.262 -2.885 RESID 34 (S): C 169.618 169.618 173.526 -3.908 RESID 34 (S): CA 53.875 53.875 56.513 -2.638 RESID 34 (S): H 7.838 7.838 8.064 -0.226 RESID 35 (I): N 123.149 123.149 122.775 0.374 RESID 35 (I): C 169.713 169.713 174.405 -4.692 RESID 35 (I): CA 56.769 56.769 60.184 -3.415 RESID 35 (I): H 8.496 8.496 8.173 0.323 RESID 36 (K): N 123.803 123.803 123.822 -0.019 RESID 36 (K): C 172.260 172.260 175.536 -3.276 RESID 36 (K): CA 51.150 51.150 53.679 -2.529 RESID 36 (K): H 9.091 9.091 9.153 -0.062 RESID 37 (G): N 105.495 105.495 108.738 -3.243 RESID 37 (G): C 171.641 171.641 173.161 -1.520 RESID 37 (G): CA 42.361 42.361 44.608 -2.247 RESID 37 (G): H 8.237 8.237 7.917 0.320 RESID 38 (L): N 120.966 120.966 119.654 1.312 RESID 38 (L): C 174.112 174.112 177.084 -2.972 RESID 38 (L): CA 50.471 50.471 54.456 -3.985 RESID 38 (L): H 8.156 8.156 8.732 -0.576 RESID 39 (T): N 110.363 110.363 115.565 -5.202 RESID 39 (T): C 173.102 173.102 173.879 -0.777 RESID 39 (T): CA 58.194 58.194 63.164 -4.970 RESID 39 (T): H 8.660 8.660 8.171 0.489 RESID 40 (E): N 125.818 125.818 127.441 -1.623 RESID 40 (E): C 173.134 173.134 174.706 -1.572 RESID 40 (E): CA 54.356 54.356 55.645 -1.289 RESID 40 (E): H 8.804 8.804 7.686 1.118 RESID 41 (G): N 113.875 113.875 106.799 7.076 RESID 41 (G): C 170.046 170.046 172.508 -2.462 RESID 41 (G): CA 40.054 40.054 44.340 -4.285 RESID 41 (G): H 8.763 8.763 8.434 0.329 RESID 42 (L): N 120.137 120.137 118.374 1.763 RESID 42 (L): C 174.218 174.218 174.135 0.083 RESID 42 (L): CA 52.155 52.155 54.647 -2.492 RESID 42 (L): H 8.313 8.313 7.955 0.358 RESID 43 (H): N 114.385 114.385 123.612 -9.227 RESID 43 (H): C 171.504 171.504 174.374 -2.870 RESID 43 (H): CA 50.985 50.985 55.539 -4.554 RESID 43 (H): H 8.712 8.712 8.751 -0.039 RESID 44 (G): N 108.872 108.872 114.417 -5.545 RESID 44 (G): C 168.656 168.656 172.369 -3.713 RESID 44 (G): CA 44.195 44.195 45.072 -0.877 RESID 44 (G): H 8.875 8.875 9.279 -0.404 RESID 45 (F): N 126.439 126.439 124.583 1.856 RESID 45 (F): CA 53.098 53.098 56.456 -3.358 RESID 45 (F): H 8.111 8.111 7.993 0.118 RESID 46 (H): N 115.353 115.353 128.103 -12.750 RESID 46 (H): C 172.415 172.415 172.875 -0.460 RESID 46 (H): CA 49.206 49.206 54.650 -5.444 RESID 46 (H): H 8.107 8.107 8.451 -0.344 RESID 47 (V): N 120.548 120.548 123.258 -2.710 RESID 47 (V): C 173.900 173.900 174.899 -0.999 RESID 47 (V): CA 58.792 58.792 61.107 -2.315 RESID 47 (V): H 9.366 9.366 8.369 0.997 RESID 48 (H): N 129.236 129.236 119.179 10.057 RESID 48 (H): C 171.084 171.084 173.566 -2.482 RESID 48 (H): CA 52.756 52.756 54.337 -1.581 RESID 48 (H): H 10.210 10.210 8.900 1.310 RESID 49 (E): N 118.119 118.119 122.773 -4.654 RESID 49 (E): C 171.635 171.635 174.076 -2.441 RESID 49 (E): CA 57.759 57.759 55.094 2.665 RESID 49 (E): H 8.492 8.492 7.989 0.503 RESID 50 (F): N 110.329 110.329 115.210 -4.881 RESID 50 (F): C 175.252 175.252 174.383 0.869 RESID 50 (F): CA 52.900 52.900 56.142 -3.242 RESID 50 (F): H 8.580 8.580 8.091 0.489 RESID 51 (G): N 119.251 119.251 109.061 10.190 RESID 51 (G): C 168.248 168.248 172.951 -4.703 RESID 51 (G): H 10.208 10.208 7.546 2.662 RESID 52 (D): N 114.958 114.958 125.021 -10.063 RESID 52 (D): CA 48.891 48.891 54.513 -5.622 RESID 52 (D): H 5.834 5.834 8.166 -2.332 RESID 53 (N): N 128.224 128.224 115.289 12.935 RESID 53 (N): CA 48.233 48.233 53.090 -4.857 RESID 53 (N): H 9.360 9.360 8.095 1.265 RESID 54 (T): C 168.656 168.656 174.536 -5.880 RESID 55 (A): N 126.661 126.661 121.465 5.196 RESID 55 (A): C 174.185 174.185 176.313 -2.128 RESID 55 (A): CA 46.155 46.155 51.278 -5.123 RESID 55 (A): H 8.390 8.390 7.983 0.407 RESID 56 (G): N 107.903 107.903 105.819 2.084 RESID 56 (G): C 171.578 171.578 172.851 -1.273 RESID 56 (G): CA 42.580 42.580 45.514 -2.934 RESID 56 (G): H 7.282 7.282 7.554 -0.272 RESID 57 (C): N 117.952 117.952 122.598 -4.646 RESID 57 (C): C 175.209 175.209 175.922 -0.713 RESID 57 (C): CA 49.088 49.088 56.082 -6.994 RESID 57 (C): H 8.900 8.900 8.566 0.334 RESID 58 (T): N 119.852 119.852 119.421 0.431 RESID 58 (T): CA 58.239 58.239 65.946 -7.707 RESID 58 (T): H 8.505 8.505 9.567 -1.062 RESID 59 (S): C 170.763 170.763 174.877 -4.114 RESID 59 (S): CA 55.609 55.609 60.532 -4.923 RESID 60 (A): N 119.753 119.753 123.128 -3.375 RESID 60 (A): CA 49.940 49.940 52.584 -2.644 RESID 60 (A): H 6.898 6.898 7.933 -1.035 RESID 61 (G): N 101.351 101.351 108.188 -6.837 RESID 61 (G): CA 42.805 42.805 46.509 -3.704 RESID 61 (G): H 7.730 7.730 7.805 -0.075 RESID 62 (P): C 172.276 172.276 175.128 -2.852 RESID 63 (H): N 115.023 115.023 120.930 -5.907 RESID 63 (H): CA 52.119 52.119 54.942 -2.823 RESID 63 (H): H 7.474 7.474 7.402 0.072 RESID 64 (F): C 171.731 171.731 174.425 -2.694 RESID 65 (N): N 126.978 126.978 121.892 5.086 RESID 65 (N): CA 47.753 47.753 50.525 -2.772 RESID 65 (N): H 9.426 9.426 8.950 0.476 RESID 67 (L): N 117.937 117.937 117.924 0.013 RESID 67 (L): C 172.580 172.580 178.672 -6.092 RESID 67 (L): CA 50.911 50.911 56.036 -5.125 RESID 67 (L): H 7.720 7.720 8.152 -0.432 RESID 68 (S): N 110.842 110.842 115.007 -4.165 RESID 68 (S): CA 55.953 55.953 61.272 -5.319 RESID 68 (S): H 7.428 7.428 7.571 -0.143 RESID 69 (R): N 120.782 120.782 120.175 0.607 RESID 69 (R): C 173.381 173.381 176.540 -3.159 RESID 69 (R): CA 50.543 50.543 54.777 -4.234 RESID 69 (R): H 8.508 8.508 8.669 -0.161 RESID 70 (K): N 118.055 118.055 117.598 0.457 RESID 70 (K): C 169.994 169.994 176.634 -6.640 RESID 70 (K): CA 52.596 52.596 59.579 -6.983 RESID 70 (K): H 8.745 8.745 8.279 0.466 RESID 71 (H): N 111.871 111.871 118.392 -6.521 RESID 71 (H): C 171.534 171.534 175.319 -3.785 RESID 71 (H): CA 52.549 52.549 56.422 -3.873 RESID 71 (H): H 7.152 7.152 8.163 -1.011 RESID 72 (G): N 112.910 112.910 106.272 6.638 RESID 72 (G): C 168.634 168.634 174.802 -6.168 RESID 72 (G): CA 41.274 41.274 44.685 -3.411 RESID 72 (G): H 7.209 7.209 8.349 -1.140 RESID 73 (G): N 105.207 105.207 108.724 -3.517 RESID 73 (G): CA 41.221 41.221 44.506 -3.285 RESID 73 (G): H 8.789 8.789 8.176 0.613 RESID 74 (P): C 175.753 175.753 176.867 -1.114 RESID 75 (K): N 114.868 114.868 115.350 -0.482 RESID 75 (K): C 173.640 173.640 175.728 -2.088 RESID 75 (K): CA 51.103 51.103 56.133 -5.030 RESID 75 (K): H 8.651 8.651 7.866 0.785 RESID 76 (D): N 120.414 120.414 117.427 2.987 RESID 76 (D): C 172.557 172.557 175.879 -3.322 RESID 76 (D): CA 51.309 51.309 55.600 -4.291 RESID 76 (D): H 7.461 7.461 7.741 -0.280 RESID 77 (E): N 120.820 120.820 121.065 -0.245 RESID 77 (E): C 174.101 174.101 175.829 -1.728 RESID 77 (E): CA 55.513 55.513 57.480 -1.967 RESID 77 (E): H 8.315 8.315 8.760 -0.445 RESID 78 (E): N 119.251 119.251 118.971 0.280 RESID 78 (E): C 168.285 168.285 175.102 -6.817 RESID 78 (E): CA 52.078 52.078 57.441 -5.363 RESID 78 (E): H 8.109 8.109 8.477 -0.368 RESID 79 (R): N 118.991 118.991 116.258 2.733 RESID 79 (R): C 172.123 172.123 174.973 -2.850 RESID 79 (R): CA 51.074 51.074 55.591 -4.517 RESID 79 (R): H 6.999 6.999 8.495 -1.496 RESID 80 (H): N 118.000 118.000 124.178 -6.178 RESID 80 (H): CA 49.953 49.953 56.596 -6.643 RESID 80 (H): H 8.355 8.355 9.682 -1.327 RESID 81 (V): C 173.460 173.460 174.862 -1.402 RESID 82 (G): N 97.322 97.322 110.023 -12.701 RESID 82 (G): C 170.370 170.370 172.414 -2.044 RESID 82 (G): CA 42.688 42.688 45.011 -2.323 RESID 82 (G): H 8.487 8.487 8.108 0.379 RESID 83 (D): N 120.890 120.890 120.378 0.512 RESID 83 (D): C 168.737 168.737 175.457 -6.720 RESID 83 (D): CA 52.918 52.918 54.374 -1.456 RESID 83 (D): H 7.127 7.127 8.309 -1.182 RESID 84 (L): N 120.154 120.154 119.807 0.347 RESID 84 (L): C 173.212 173.212 175.306 -2.094 RESID 84 (L): CA 50.433 50.433 52.311 -1.878 RESID 84 (L): H 7.128 7.128 7.928 -0.800 RESID 85 (G): N 106.867 106.867 110.269 -3.402 RESID 85 (G): C 167.654 167.654 171.864 -4.210 RESID 85 (G): CA 43.011 43.011 45.386 -2.375 RESID 85 (G): H 8.260 8.260 7.969 0.291 RESID 86 (N): N 117.454 117.454 117.579 -0.125 RESID 86 (N): C 173.942 173.942 173.461 0.481 RESID 86 (N): CA 49.266 49.266 52.059 -2.793 RESID 86 (N): H 8.041 8.041 7.924 0.117 RESID 87 (V): N 113.370 113.370 120.493 -7.123 RESID 87 (V): C 171.526 171.526 174.220 -2.694 RESID 87 (V): CA 55.708 55.708 59.642 -3.933 RESID 87 (V): H 8.960 8.960 8.247 0.713 RESID 88 (T): N 117.939 117.939 118.257 -0.318 RESID 88 (T): C 170.367 170.367 173.338 -2.971 RESID 88 (T): CA 58.694 58.694 61.250 -2.556 RESID 88 (T): H 8.681 8.681 8.432 0.249 RESID 89 (A): N 128.674 128.674 129.910 -1.236 RESID 89 (A): C 174.480 174.480 177.052 -2.572 RESID 89 (A): CA 46.369 46.369 50.781 -4.412 RESID 89 (A): H 9.377 9.377 8.620 0.757 RESID 90 (D): N 124.235 124.235 121.485 2.750 RESID 90 (D): C 173.825 173.825 177.351 -3.526 RESID 90 (D): CA 49.347 49.347 52.552 -3.205 RESID 90 (D): H 8.455 8.455 8.089 0.366 RESID 91 (K): N 114.942 114.942 116.658 -1.716 RESID 91 (K): C 174.101 174.101 176.070 -1.969 RESID 91 (K): CA 55.279 55.279 58.454 -3.175 RESID 91 (K): H 8.231 8.231 8.521 -0.290 RESID 92 (D): N 119.251 119.251 117.546 1.705 RESID 92 (D): C 173.020 173.020 176.080 -3.060 RESID 92 (D): CA 51.127 51.127 54.225 -3.098 RESID 92 (D): H 8.109 8.109 7.533 0.576 RESID 93 (G): N 110.868 110.868 109.045 1.823 RESID 93 (G): C 169.706 169.706 172.876 -3.170 RESID 93 (G): CA 43.763 43.763 45.714 -1.951 RESID 93 (G): H 8.405 8.405 8.278 0.127 RESID 94 (V): N 118.755 118.755 116.454 2.301 RESID 94 (V): C 173.510 173.510 174.171 -0.661 RESID 94 (V): CA 58.185 58.185 59.654 -1.469 RESID 94 (V): H 7.814 7.814 7.632 0.182 RESID 95 (A): N 131.313 131.313 128.844 2.469 RESID 95 (A): C 171.635 171.635 175.824 -4.189 RESID 95 (A): CA 46.914 46.914 50.138 -3.224 RESID 95 (A): H 9.763 9.763 8.870 0.893 RESID 96 (D): N 125.170 125.170 123.698 1.472 RESID 96 (D): C 172.336 172.336 175.260 -2.924 RESID 96 (D): H 8.515 8.515 8.482 0.033 RESID 97 (V): N 125.879 125.879 123.529 2.350 RESID 97 (V): C 173.488 173.488 175.038 -1.550 RESID 97 (V): CA 58.243 58.243 62.285 -4.042 RESID 97 (V): H 8.703 8.703 7.989 0.714 RESID 98 (S): N 123.017 123.017 125.115 -2.098 RESID 98 (S): C 169.715 169.715 173.904 -4.189 RESID 98 (S): CA 55.068 55.068 57.183 -2.115 RESID 98 (S): H 8.784 8.784 8.271 0.513 RESID 99 (I): N 125.807 125.807 129.095 -3.288 RESID 99 (I): C 171.321 171.321 175.510 -4.189 RESID 99 (I): CA 57.155 57.155 61.423 -4.268 RESID 99 (I): H 9.411 9.411 8.314 1.097 RESID 100 (E): N 124.068 124.068 127.016 -2.948 RESID 100 (E): C 172.098 172.098 175.583 -3.485 RESID 100 (E): CA 52.290 52.290 54.080 -1.790 RESID 100 (E): H 8.652 8.652 8.492 0.160 RESID 101 (D): N 126.109 126.109 122.744 3.365 RESID 101 (D): C 171.144 171.144 175.779 -4.635 RESID 101 (D): CA 51.419 51.419 54.232 -2.813 RESID 101 (D): H 9.317 9.317 8.506 0.811 RESID 102 (S): N 118.470 118.470 117.713 0.757 RESID 102 (S): C 171.596 171.596 174.322 -2.726 RESID 102 (S): CA 55.245 55.245 56.994 -1.749 RESID 102 (S): H 8.933 8.933 7.788 1.145 RESID 103 (V): N 123.179 123.179 119.138 4.041 RESID 103 (V): CA 61.450 61.450 64.514 -3.064 RESID 103 (V): H 8.148 8.148 9.659 -1.511 RESID 104 (I): C 169.576 169.576 175.013 -5.437 RESID 104 (I): CA 60.194 60.194 60.233 -0.038 RESID 105 (S): N 107.618 107.618 118.822 -11.204 RESID 105 (S): C 170.046 170.046 174.593 -4.547 RESID 105 (S): CA 52.550 52.550 58.182 -5.633 RESID 105 (S): H 6.988 6.988 8.124 -1.136 RESID 106 (L): N 120.137 120.137 123.111 -2.974 RESID 106 (L): H 8.313 8.313 7.998 0.315 RESID 107 (S): C 170.701 170.701 174.314 -3.613 RESID 107 (S): CA 54.540 54.540 59.160 -4.620 RESID 108 (G): N 107.603 107.603 112.548 -4.945 RESID 108 (G): C 173.128 173.128 173.103 0.025 RESID 108 (G): CA 41.287 41.287 45.141 -3.854 RESID 108 (G): H 8.717 8.717 8.374 0.343 RESID 109 (D): N 120.664 120.664 121.999 -1.335 RESID 109 (D): C 171.904 171.904 176.429 -4.525 RESID 109 (D): H 9.019 9.019 8.664 0.355 RESID 110 (H): N 116.324 116.324 117.316 -0.992 RESID 110 (H): H 9.283 9.283 8.417 0.866 RESID 111 (S): N 110.225 110.225 109.920 0.305 RESID 111 (S): CA 54.681 54.681 57.920 -3.239 RESID 111 (S): H 7.156 7.156 7.647 -0.491 RESID 112 (I): N 117.053 117.053 121.783 -4.730 RESID 112 (I): C 171.419 171.419 174.863 -3.444 RESID 112 (I): CA 57.239 57.239 60.135 -2.896 RESID 112 (I): H 7.837 7.837 8.405 -0.568 RESID 113 (I): N 121.032 121.032 121.084 -0.052 RESID 113 (I): C 173.604 173.604 176.403 -2.799 RESID 113 (I): CA 58.318 58.318 62.954 -4.636 RESID 113 (I): H 7.592 7.592 7.954 -0.362 RESID 114 (G): N 112.661 112.661 115.816 -3.155 RESID 114 (G): C 169.739 169.739 174.491 -4.752 RESID 114 (G): CA 41.910 41.910 44.804 -2.894 RESID 114 (G): H 9.575 9.575 8.766 0.809 RESID 115 (R): N 118.398 118.398 123.783 -5.385 RESID 115 (R): C 171.079 171.079 175.492 -4.413 RESID 115 (R): CA 51.663 51.663 54.988 -3.325 RESID 115 (R): H 7.464 7.464 7.868 -0.404 RESID 116 (T): N 112.218 112.218 117.136 -4.918 RESID 116 (T): C 169.821 169.821 174.917 -5.096 RESID 116 (T): CA 59.633 59.633 60.641 -1.008 RESID 116 (T): H 6.677 6.677 8.259 -1.582 RESID 117 (L): N 129.477 129.477 123.093 6.384 RESID 117 (L): C 171.126 171.126 175.533 -4.407 RESID 117 (L): CA 50.415 50.415 54.936 -4.521 RESID 117 (L): H 8.799 8.799 8.734 0.065 RESID 118 (V): N 125.091 125.091 119.628 5.463 RESID 118 (V): C 170.267 170.267 174.746 -4.479 RESID 118 (V): CA 58.139 58.139 59.706 -1.567 RESID 118 (V): H 8.906 8.906 8.331 0.575 RESID 119 (V): N 120.716 120.716 125.736 -5.020 RESID 119 (V): C 171.175 171.175 173.844 -2.669 RESID 119 (V): CA 55.271 55.271 59.390 -4.119 RESID 119 (V): H 7.982 7.982 7.774 0.208 RESID 120 (H): N 125.052 125.052 121.428 3.624 RESID 120 (H): C 172.599 172.599 173.636 -1.037 RESID 120 (H): CA 53.394 53.394 55.628 -2.234 RESID 120 (H): H 8.935 8.935 8.392 0.543 RESID 121 (E): N 121.453 121.453 121.733 -0.280 RESID 121 (E): C 172.304 172.304 175.490 -3.186 RESID 121 (E): CA 56.090 56.090 57.091 -1.001 RESID 121 (E): H 9.178 9.178 7.958 1.220 RESID 122 (K): N 115.248 115.248 122.242 -6.994 RESID 122 (K): C 171.523 171.523 174.927 -3.404 RESID 122 (K): CA 50.619 50.619 55.384 -4.765 RESID 122 (K): H 8.478 8.478 8.044 0.434 RESID 123 (A): N 120.866 120.866 127.053 -6.187 RESID 123 (A): C 173.219 173.219 176.839 -3.620 RESID 123 (A): CA 48.850 48.850 52.465 -3.615 RESID 123 (A): H 7.796 7.796 8.744 -0.948 RESID 124 (D): N 121.799 121.799 126.474 -4.675 RESID 124 (D): C 174.458 174.458 175.041 -0.583 RESID 124 (D): CA 49.408 49.408 52.562 -3.154 RESID 124 (D): H 10.165 10.165 8.375 1.790 RESID 125 (D): N 129.369 129.369 122.410 6.959 RESID 125 (D): C 175.231 175.231 176.003 -0.772 RESID 125 (D): CA 50.939 50.939 54.670 -3.731 RESID 125 (D): H 10.055 10.055 7.701 2.354 RESID 126 (L): N 117.190 117.190 121.125 -3.935 RESID 126 (L): C 173.964 173.964 178.333 -4.369 RESID 126 (L): H 10.483 10.483 8.479 2.004 RESID 127 (G): N 103.809 103.809 103.213 0.596 RESID 127 (G): CA 42.878 42.878 45.122 -2.244 RESID 127 (G): H 8.637 8.637 7.632 1.005 RESID 128 (K): N 118.290 118.290 119.470 -1.180 RESID 128 (K): CA 51.740 51.740 55.748 -4.008 RESID 128 (K): H 7.158 7.158 8.479 -1.321 RESID 129 (G): N 108.507 108.507 107.378 1.129 RESID 129 (G): C 171.524 171.524 174.790 -3.266 RESID 129 (G): CA 42.113 42.113 46.889 -4.776 RESID 129 (G): H 8.913 8.913 7.933 0.980 RESID 130 (G): N 108.537 108.537 111.034 -2.497 RESID 130 (G): C 169.994 169.994 172.662 -2.668 RESID 130 (G): CA 42.419 42.419 45.259 -2.840 RESID 130 (G): H 8.723 8.723 8.011 0.712 RESID 131 (N): N 111.951 111.951 119.174 -7.223 RESID 131 (N): C 172.236 172.236 176.833 -4.597 RESID 131 (N): H 7.152 7.152 7.881 -0.729 RESID 132 (E): N 120.461 120.461 122.100 -1.639 RESID 132 (E): C 171.084 171.084 177.953 -6.869 RESID 132 (E): H 8.935 8.935 8.898 0.037 RESID 133 (E): N 120.137 120.137 117.951 2.186 RESID 133 (E): C 176.239 176.239 179.127 -2.888 RESID 133 (E): H 8.775 8.775 8.805 -0.030 RESID 134 (S): N 114.981 114.981 116.677 -1.696 RESID 134 (S): CA 59.046 59.046 60.976 -1.930 RESID 134 (S): H 8.117 8.117 8.146 -0.029 RESID 135 (T): N 102.263 102.263 119.670 -17.407 RESID 135 (T): C 172.804 172.804 175.971 -3.167 RESID 135 (T): CA 60.029 60.029 67.228 -7.199 RESID 135 (T): H 7.206 7.206 8.560 -1.354 RESID 136 (K): N 122.108 122.108 121.299 0.809 RESID 136 (K): H 7.884 7.884 7.708 0.176 RESID 137 (T): N 105.718 105.718 108.321 -2.603 RESID 137 (T): H 8.630 8.630 8.185 0.445 RESID 138 (G): N 111.372 111.372 110.572 0.800 RESID 138 (G): CA 42.483 42.483 44.758 -2.275 RESID 138 (G): H 7.426 7.426 7.875 -0.449 RESID 139 (N): N 107.496 107.496 122.035 -14.539 RESID 139 (N): H 7.545 7.545 8.307 -0.762 RESID 140 (A): N 114.542 114.542 125.623 -11.081 RESID 140 (A): C 173.571 173.571 176.585 -3.014 RESID 140 (A): H 6.368 6.368 8.237 -1.869 RESID 141 (G): N 105.287 105.287 110.704 -5.417 RESID 141 (G): C 173.542 173.542 175.077 -1.535 RESID 141 (G): H 8.271 8.271 8.897 -0.626 RESID 142 (S): N 118.771 118.771 120.203 -1.432 RESID 142 (S): C 170.188 170.188 175.225 -5.037 RESID 142 (S): H 9.196 9.196 8.480 0.716 RESID 143 (R): N 120.189 120.189 114.771 5.418 RESID 143 (R): C 171.596 171.596 176.612 -5.016 RESID 143 (R): H 8.943 8.943 8.086 0.857 RESID 144 (L): N 122.907 122.907 121.306 1.601 RESID 144 (L): C 174.393 174.393 176.467 -2.074 RESID 144 (L): CA 53.375 53.375 56.337 -2.962 RESID 144 (L): H 8.395 8.395 7.968 0.427 RESID 145 (A): N 114.159 114.159 116.816 -2.657 RESID 145 (A): C 171.752 171.752 174.861 -3.109 RESID 145 (A): CA 48.129 48.129 52.105 -3.976 RESID 145 (A): H 7.356 7.356 7.526 -0.170 RESID 146 (C): N 110.738 110.738 121.781 -11.043 RESID 146 (C): C 170.087 170.087 173.490 -3.403 RESID 146 (C): CA 51.077 51.077 57.431 -6.354 RESID 146 (C): H 9.008 9.008 8.669 0.339 RESID 147 (G): N 106.461 106.461 111.876 -5.415 RESID 147 (G): C 167.909 167.909 172.105 -4.196 RESID 147 (G): CA 42.674 42.674 45.201 -2.527 RESID 147 (G): H 8.018 8.018 8.113 -0.095 RESID 148 (V): N 124.054 124.054 122.959 1.095 RESID 148 (V): C 172.084 172.084 176.000 -3.916 RESID 148 (V): CA 59.635 59.635 63.886 -4.251 RESID 148 (V): H 8.434 8.434 8.237 0.197 RESID 149 (I): N 126.918 126.918 122.286 4.632 RESID 149 (I): C 171.804 171.804 174.861 -3.057 RESID 149 (I): CA 59.184 59.184 58.608 0.577 RESID 149 (I): H 8.613 8.613 8.984 -0.371 RESID 150 (G): N 116.493 116.493 110.214 6.279 RESID 150 (G): C 170.188 170.188 172.211 -2.023 RESID 150 (G): CA 40.120 40.120 44.824 -4.704 RESID 150 (G): H 9.283 9.283 7.910 1.373 RESID 151 (I): N 120.189 120.189 117.600 2.589 RESID 151 (I): C 172.231 172.231 174.911 -2.680 RESID 151 (I): CA 60.372 60.372 61.617 -1.245 RESID 151 (I): H 8.943 8.943 8.476 0.467 RESID 152 (A): N 129.719 129.719 130.669 -0.950 RESID 152 (A): CA 46.772 46.772 51.157 -4.385 RESID 152 (A): H 8.170 8.170 8.107 0.063 N HA C CA CB H RESID 3 (K): 5.826 ----- -2.103 -3.189 ----- 1.217 RESID 4 (A): 2.679 ----- -2.959 -3.042 ----- 1.001 RESID 5 (V): 5.495 ----- -6.063 -3.489 ----- 0.824 RESID 6 (A): -2.426 ----- -4.134 -2.790 ----- 0.878 RESID 7 (V): -1.510 ----- -1.590 -2.138 ----- 1.260 RESID 8 (L): 0.536 ----- -2.700 -2.282 ----- 0.357 RESID 9 (K): 0.340 ----- -3.046 -3.790 ----- 0.260 RESID 10 (G): 0.380 ----- -4.223 -2.017 ----- 0.572 RESID 11 (D): 0.456 ----- -4.013 -4.810 ----- 0.039 RESID 12 (G): 0.867 ----- ----- -1.889 ----- -0.085 RESID 13 (P): ----- ----- -2.000 ----- ----- ----- RESID 14 (V): 2.687 ----- -1.408 0.261 ----- -0.534 RESID 15 (Q): -2.802 ----- -2.749 -4.117 ----- -0.824 RESID 16 (G): -2.558 ----- -4.176 -1.626 ----- -0.240 RESID 17 (I): 4.134 ----- -3.240 -1.381 ----- -0.008 RESID 18 (I): -1.821 ----- -6.127 -6.250 ----- 0.073 RESID 19 (N): -0.052 ----- -4.829 -2.414 ----- -0.271 RESID 20 (F): -3.000 ----- -1.795 -3.181 ----- 0.530 RESID 21 (E): -1.558 ----- -5.574 -1.712 ----- 0.972 RESID 22 (Q): 7.643 ----- ----- -2.347 ----- 0.489 RESID 23 (K): 8.767 ----- ----- 1.779 ----- 0.308 RESID 24 (E): ----- ----- ----- -6.701 ----- ----- RESID 25 (S): ----- ----- ----- -0.932 ----- ----- RESID 27 (G): -4.520 ----- ----- -1.884 ----- -0.098 RESID 28 (P): ----- ----- -3.540 ----- ----- ----- RESID 29 (V): 0.204 ----- -3.540 -3.446 ----- 0.395 RESID 30 (K): -0.644 ----- -3.008 -3.368 ----- 1.042 RESID 31 (V): 2.621 ----- -2.265 -2.196 ----- 0.872 RESID 32 (W): -4.241 ----- -3.643 -3.337 ----- -0.073 RESID 33 (G): -4.388 ----- -3.935 -3.085 ----- 0.481 RESID 34 (S): -2.885 ----- -3.908 -2.638 ----- -0.226 RESID 35 (I): 0.374 ----- -4.692 -3.415 ----- 0.323 RESID 36 (K): -0.019 ----- -3.276 -2.529 ----- -0.062 RESID 37 (G): -3.243 ----- -1.520 -2.247 ----- 0.320 RESID 38 (L): 1.312 ----- -2.972 -3.985 ----- -0.576 RESID 39 (T): -5.202 ----- -0.777 -4.970 ----- 0.489 RESID 40 (E): -1.623 ----- -1.572 -1.289 ----- 1.118 RESID 41 (G): 7.076 ----- -2.462 -4.285 ----- 0.329 RESID 42 (L): 1.763 ----- 0.083 -2.492 ----- 0.358 RESID 43 (H): -9.227 ----- -2.870 -4.554 ----- -0.039 RESID 44 (G): -5.545 ----- -3.713 -0.877 ----- -0.404 RESID 45 (F): 1.856 ----- ----- -3.358 ----- 0.118 RESID 46 (H): -12.750 ----- -0.460 -5.444 ----- -0.344 RESID 47 (V): -2.710 ----- -0.999 -2.315 ----- 0.997 RESID 48 (H): 10.057 ----- -2.482 -1.581 ----- 1.310 RESID 49 (E): -4.654 ----- -2.441 2.665 ----- 0.503 RESID 50 (F): -4.881 ----- 0.869 -3.242 ----- 0.489 RESID 51 (G): 10.190 ----- -4.703 ----- ----- 2.662 RESID 52 (D): -10.063 ----- ----- -5.622 ----- -2.332 RESID 53 (N): 12.935 ----- ----- -4.857 ----- 1.265 RESID 54 (T): ----- ----- -5.880 ----- ----- ----- RESID 55 (A): 5.196 ----- -2.128 -5.123 ----- 0.407 RESID 56 (G): 2.084 ----- -1.273 -2.934 ----- -0.272 RESID 57 (C): -4.646 ----- -0.713 -6.994 ----- 0.334 RESID 58 (T): 0.431 ----- ----- -7.707 ----- -1.062 RESID 59 (S): ----- ----- -4.114 -4.923 ----- ----- RESID 60 (A): -3.375 ----- ----- -2.644 ----- -1.035 RESID 61 (G): -6.837 ----- ----- -3.704 ----- -0.075 RESID 62 (P): ----- ----- -2.852 ----- ----- ----- RESID 63 (H): -5.907 ----- ----- -2.823 ----- 0.072 RESID 64 (F): ----- ----- -2.694 ----- ----- ----- RESID 65 (N): 5.086 ----- ----- -2.772 ----- 0.476 RESID 67 (L): 0.013 ----- -6.092 -5.125 ----- -0.432 RESID 68 (S): -4.165 ----- ----- -5.319 ----- -0.143 RESID 69 (R): 0.607 ----- -3.159 -4.234 ----- -0.161 RESID 70 (K): 0.457 ----- -6.640 -6.983 ----- 0.466 RESID 71 (H): -6.521 ----- -3.785 -3.873 ----- -1.011 RESID 72 (G): 6.638 ----- -6.168 -3.411 ----- -1.140 RESID 73 (G): -3.517 ----- ----- -3.285 ----- 0.613 RESID 74 (P): ----- ----- -1.114 ----- ----- ----- RESID 75 (K): -0.482 ----- -2.088 -5.030 ----- 0.785 RESID 76 (D): 2.987 ----- -3.322 -4.291 ----- -0.280 RESID 77 (E): -0.245 ----- -1.728 -1.967 ----- -0.445 RESID 78 (E): 0.280 ----- -6.817 -5.363 ----- -0.368 RESID 79 (R): 2.733 ----- -2.850 -4.517 ----- -1.496 RESID 80 (H): -6.178 ----- ----- -6.643 ----- -1.327 RESID 81 (V): ----- ----- -1.402 ----- ----- ----- RESID 82 (G): -12.701 ----- -2.044 -2.323 ----- 0.379 RESID 83 (D): 0.512 ----- -6.720 -1.456 ----- -1.182 RESID 84 (L): 0.347 ----- -2.094 -1.878 ----- -0.800 RESID 85 (G): -3.402 ----- -4.210 -2.375 ----- 0.291 RESID 86 (N): -0.125 ----- 0.481 -2.793 ----- 0.117 RESID 87 (V): -7.123 ----- -2.694 -3.933 ----- 0.713 RESID 88 (T): -0.318 ----- -2.971 -2.556 ----- 0.249 RESID 89 (A): -1.236 ----- -2.572 -4.412 ----- 0.757 RESID 90 (D): 2.750 ----- -3.526 -3.205 ----- 0.366 RESID 91 (K): -1.716 ----- -1.969 -3.175 ----- -0.290 RESID 92 (D): 1.705 ----- -3.060 -3.098 ----- 0.576 RESID 93 (G): 1.823 ----- -3.170 -1.951 ----- 0.127 RESID 94 (V): 2.301 ----- -0.661 -1.469 ----- 0.182 RESID 95 (A): 2.469 ----- -4.189 -3.224 ----- 0.893 RESID 96 (D): 1.472 ----- -2.924 ----- ----- 0.033 RESID 97 (V): 2.350 ----- -1.550 -4.042 ----- 0.714 RESID 98 (S): -2.098 ----- -4.189 -2.115 ----- 0.513 RESID 99 (I): -3.288 ----- -4.189 -4.268 ----- 1.097 RESID 100 (E): -2.948 ----- -3.485 -1.790 ----- 0.160 RESID 101 (D): 3.365 ----- -4.635 -2.813 ----- 0.811 RESID 102 (S): 0.757 ----- -2.726 -1.749 ----- 1.145 RESID 103 (V): 4.041 ----- ----- -3.064 ----- -1.511 RESID 104 (I): ----- ----- -5.437 -0.038 ----- ----- RESID 105 (S): -11.204 ----- -4.547 -5.633 ----- -1.136 RESID 106 (L): -2.974 ----- ----- ----- ----- 0.315 RESID 107 (S): ----- ----- -3.613 -4.620 ----- ----- RESID 108 (G): -4.945 ----- 0.025 -3.854 ----- 0.343 RESID 109 (D): -1.335 ----- -4.525 ----- ----- 0.355 RESID 110 (H): -0.992 ----- ----- ----- ----- 0.866 RESID 111 (S): 0.305 ----- ----- -3.239 ----- -0.491 RESID 112 (I): -4.730 ----- -3.444 -2.896 ----- -0.568 RESID 113 (I): -0.052 ----- -2.799 -4.636 ----- -0.362 RESID 114 (G): -3.155 ----- -4.752 -2.894 ----- 0.809 RESID 115 (R): -5.385 ----- -4.413 -3.325 ----- -0.404 RESID 116 (T): -4.918 ----- -5.096 -1.008 ----- -1.582 RESID 117 (L): 6.384 ----- -4.407 -4.521 ----- 0.065 RESID 118 (V): 5.463 ----- -4.479 -1.567 ----- 0.575 RESID 119 (V): -5.020 ----- -2.669 -4.119 ----- 0.208 RESID 120 (H): 3.624 ----- -1.037 -2.234 ----- 0.543 RESID 121 (E): -0.280 ----- -3.186 -1.001 ----- 1.220 RESID 122 (K): -6.994 ----- -3.404 -4.765 ----- 0.434 RESID 123 (A): -6.187 ----- -3.620 -3.615 ----- -0.948 RESID 124 (D): -4.675 ----- -0.583 -3.154 ----- 1.790 RESID 125 (D): 6.959 ----- -0.772 -3.731 ----- 2.354 RESID 126 (L): -3.935 ----- -4.369 ----- ----- 2.004 RESID 127 (G): 0.596 ----- ----- -2.244 ----- 1.005 RESID 128 (K): -1.180 ----- ----- -4.008 ----- -1.321 RESID 129 (G): 1.129 ----- -3.266 -4.776 ----- 0.980 RESID 130 (G): -2.497 ----- -2.668 -2.840 ----- 0.712 RESID 131 (N): -7.223 ----- -4.597 ----- ----- -0.729 RESID 132 (E): -1.639 ----- -6.869 ----- ----- 0.037 RESID 133 (E): 2.186 ----- -2.888 ----- ----- -0.030 RESID 134 (S): -1.696 ----- ----- -1.930 ----- -0.029 RESID 135 (T): -17.407 ----- -3.167 -7.199 ----- -1.354 RESID 136 (K): 0.809 ----- ----- ----- ----- 0.176 RESID 137 (T): -2.603 ----- ----- ----- ----- 0.445 RESID 138 (G): 0.800 ----- ----- -2.275 ----- -0.449 RESID 139 (N): -14.539 ----- ----- ----- ----- -0.762 RESID 140 (A): -11.081 ----- -3.014 ----- ----- -1.869 RESID 141 (G): -5.417 ----- -1.535 ----- ----- -0.626 RESID 142 (S): -1.432 ----- -5.037 ----- ----- 0.716 RESID 143 (R): 5.418 ----- -5.016 ----- ----- 0.857 RESID 144 (L): 1.601 ----- -2.074 -2.962 ----- 0.427 RESID 145 (A): -2.657 ----- -3.109 -3.976 ----- -0.170 RESID 146 (C): -11.043 ----- -3.403 -6.354 ----- 0.339 RESID 147 (G): -5.415 ----- -4.196 -2.527 ----- -0.095 RESID 148 (V): 1.095 ----- -3.916 -4.251 ----- 0.197 RESID 149 (I): 4.632 ----- -3.057 0.577 ----- -0.371 RESID 150 (G): 6.279 ----- -2.023 -4.704 ----- 1.373 RESID 151 (I): 2.589 ----- -2.680 -1.245 ----- 0.467 RESID 152 (A): -0.950 ----- ----- -4.385 ----- 0.063 DATA CS_STAT_INFO N RMS: 5.030 ppm Count: 136 Average Difference: 0.987 +/- 4.951 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.555 ppm Count: 120 Average Difference: 3.186 +/- 1.585 ppm DATA CS_STAT_INFO CA RMS: 3.664 ppm Count: 125 Average Difference: 3.246 +/- 1.707 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.817 ppm Count: 136 Average Difference: -0.157 +/- 0.804 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.604 -3.465 RESID 3 (K): N 123.998 123.998 117.993 6.005 RESID 3 (K): C 171.607 171.607 173.853 -2.246 RESID 3 (K): CA 51.178 51.178 55.244 -4.066 RESID 3 (K): H 8.666 8.666 7.483 1.183 RESID 4 (A): N 123.295 123.295 122.027 1.268 RESID 4 (A): C 172.145 172.145 175.054 -2.909 RESID 4 (A): CA 47.504 47.504 50.816 -3.312 RESID 4 (A): H 9.116 9.116 8.525 0.591 RESID 5 (V): N 121.466 121.466 120.848 0.618 RESID 5 (V): C 167.836 167.836 174.008 -6.172 RESID 5 (V): CA 56.875 56.875 60.167 -3.292 RESID 5 (V): H 9.545 9.545 8.896 0.649 RESID 6 (A): N 125.984 125.984 129.746 -3.762 RESID 6 (A): C 171.607 171.607 175.840 -4.233 RESID 6 (A): CA 47.471 47.471 50.369 -2.898 RESID 6 (A): H 9.177 9.177 8.415 0.762 RESID 7 (V): N 123.600 123.600 125.078 -1.478 RESID 7 (V): C 172.244 172.244 174.573 -2.329 RESID 7 (V): CA 58.476 58.476 61.990 -3.514 RESID 7 (V): H 9.116 9.116 8.098 1.018 RESID 8 (L): N 126.455 126.455 128.185 -1.730 RESID 8 (L): C 172.557 172.557 176.298 -3.741 RESID 8 (L): CA 51.052 51.052 53.762 -2.710 RESID 8 (L): H 8.916 8.916 8.797 0.119 RESID 9 (K): N 120.820 120.820 121.326 -0.506 RESID 9 (K): C 172.509 172.509 175.555 -3.046 RESID 9 (K): CA 51.897 51.897 55.120 -3.223 RESID 9 (K): H 8.315 8.315 7.919 0.396 RESID 10 (G): N 111.249 111.249 111.653 -0.404 RESID 10 (G): C 169.847 169.847 173.364 -3.517 RESID 10 (G): CA 42.275 42.275 44.340 -2.065 RESID 10 (G): H 8.968 8.968 8.271 0.697 RESID 11 (D): N 120.904 120.904 121.781 -0.877 RESID 11 (D): C 173.132 173.132 176.448 -3.316 RESID 11 (D): CA 51.317 51.317 54.071 -2.754 RESID 11 (D): H 8.745 8.745 8.280 0.465 RESID 12 (G): N 109.862 109.862 107.802 2.060 RESID 12 (G): CA 41.200 41.200 43.539 -2.340 RESID 12 (G): H 7.985 7.985 7.709 0.276 RESID 13 (P): C 173.640 173.640 175.619 -1.979 RESID 14 (V): N 120.414 120.414 124.065 -3.651 RESID 14 (V): C 172.804 172.804 174.192 -1.388 RESID 14 (V): CA 59.884 59.884 60.195 -0.311 RESID 14 (V): H 7.476 7.476 8.177 -0.701 RESID 15 (Q): N 122.664 122.664 127.771 -5.107 RESID 15 (Q): C 171.168 171.168 174.599 -3.431 RESID 15 (Q): CA 50.679 50.679 54.516 -3.837 RESID 15 (Q): H 7.938 7.938 8.784 -0.846 RESID 16 (G): N 107.018 107.018 109.434 -2.416 RESID 16 (G): C 167.726 167.726 171.842 -4.116 RESID 16 (G): CA 43.625 43.625 45.299 -1.674 RESID 16 (G): H 8.288 8.288 8.417 -0.129 RESID 17 (I): N 120.248 120.248 114.985 5.263 RESID 17 (I): C 171.194 171.194 173.573 -2.379 RESID 17 (I): CA 58.497 58.497 60.248 -1.750 RESID 17 (I): H 7.948 7.948 7.803 0.145 RESID 18 (I): N 125.851 125.851 124.580 1.271 RESID 18 (I): C 168.889 168.889 174.994 -6.105 RESID 18 (I): CA 53.431 53.431 59.778 -6.347 RESID 18 (I): H 8.725 8.725 8.296 0.429 RESID 19 (N): N 123.256 123.256 123.842 -0.586 RESID 19 (N): C 168.903 168.903 173.834 -4.931 RESID 19 (N): CA 49.088 49.088 51.566 -2.478 RESID 19 (N): H 8.727 8.727 9.107 -0.380 RESID 20 (F): N 113.849 113.849 124.234 -10.385 RESID 20 (F): C 173.219 173.219 174.110 -0.891 RESID 20 (F): CA 52.058 52.058 56.286 -4.229 RESID 20 (F): H 8.399 8.399 9.031 -0.632 RESID 21 (E): N 121.454 121.454 127.447 -5.993 RESID 21 (E): C 170.280 170.280 174.612 -4.332 RESID 21 (E): CA 53.044 53.044 54.364 -1.320 RESID 21 (E): H 9.526 9.526 8.517 1.009 RESID 22 (Q): N 130.340 130.340 123.634 6.706 RESID 22 (Q): CA 51.180 51.180 54.399 -3.219 RESID 22 (Q): H 9.305 9.305 8.446 0.859 RESID 23 (K): N 128.657 128.657 120.429 8.228 RESID 23 (K): CA 57.241 57.241 54.082 3.159 RESID 23 (K): H 9.088 9.088 8.643 0.445 RESID 24 (E): CA 51.392 51.392 59.208 -7.816 RESID 25 (S): CA 58.078 58.078 59.312 -1.234 RESID 27 (G): N 108.125 108.125 105.176 2.949 RESID 27 (G): CA 42.925 42.925 45.093 -2.168 RESID 27 (G): H 8.032 8.032 8.080 -0.048 RESID 28 (P): C 173.128 173.128 176.717 -3.589 RESID 29 (V): N 121.267 121.267 118.376 2.891 RESID 29 (V): C 172.198 172.198 175.643 -3.445 RESID 29 (V): CA 57.720 57.720 60.968 -3.248 RESID 29 (V): H 9.089 9.089 7.998 1.091 RESID 30 (K): N 127.589 127.589 125.830 1.759 RESID 30 (K): C 172.098 172.098 174.477 -2.379 RESID 30 (K): CA 52.642 52.642 55.226 -2.584 RESID 30 (K): H 9.200 9.200 8.045 1.155 RESID 31 (V): N 126.037 126.037 126.283 -0.246 RESID 31 (V): C 172.244 172.244 174.351 -2.107 RESID 31 (V): CA 57.139 57.139 59.771 -2.632 RESID 31 (V): H 9.282 9.282 8.450 0.832 RESID 32 (W): N 125.414 125.414 130.601 -5.187 RESID 32 (W): C 170.156 170.156 173.925 -3.769 RESID 32 (W): CA 53.137 53.137 56.540 -3.403 RESID 32 (W): H 8.983 8.983 8.806 0.177 RESID 33 (G): N 107.848 107.848 113.352 -5.504 RESID 33 (G): C 168.400 168.400 171.456 -3.056 RESID 33 (G): CA 41.567 41.567 43.916 -2.349 RESID 33 (G): H 8.360 8.360 7.742 0.618 RESID 34 (S): N 114.377 114.377 116.380 -2.003 RESID 34 (S): C 169.618 169.618 172.879 -3.261 RESID 34 (S): CA 53.875 53.875 55.573 -1.698 RESID 34 (S): H 7.838 7.838 8.326 -0.488 RESID 35 (I): N 123.149 123.149 124.086 -0.937 RESID 35 (I): C 169.713 169.713 173.581 -3.868 RESID 35 (I): CA 56.769 56.769 60.587 -3.818 RESID 35 (I): H 8.496 8.496 8.388 0.108 RESID 36 (K): N 123.803 123.803 126.897 -3.094 RESID 36 (K): C 172.260 172.260 175.495 -3.235 RESID 36 (K): CA 51.150 51.150 54.783 -3.633 RESID 36 (K): H 9.091 9.091 8.301 0.790 RESID 37 (G): N 105.495 105.495 110.632 -5.137 RESID 37 (G): C 171.641 171.641 173.205 -1.564 RESID 37 (G): CA 42.361 42.361 43.291 -0.930 RESID 37 (G): H 8.237 8.237 7.501 0.736 RESID 38 (L): N 120.966 120.966 119.409 1.557 RESID 38 (L): C 174.112 174.112 177.316 -3.204 RESID 38 (L): CA 50.471 50.471 54.660 -4.189 RESID 38 (L): H 8.156 8.156 8.343 -0.187 RESID 39 (T): N 110.363 110.363 115.333 -4.970 RESID 39 (T): C 173.102 173.102 173.983 -0.881 RESID 39 (T): CA 58.194 58.194 62.798 -4.604 RESID 39 (T): H 8.660 8.660 8.270 0.390 RESID 40 (E): N 125.818 125.818 126.688 -0.870 RESID 40 (E): C 173.134 173.134 174.035 -0.901 RESID 40 (E): CA 54.356 54.356 55.812 -1.456 RESID 40 (E): H 8.804 8.804 8.013 0.791 RESID 41 (G): N 113.875 113.875 106.290 7.585 RESID 41 (G): C 170.046 170.046 173.193 -3.147 RESID 41 (G): CA 40.054 40.054 45.156 -5.102 RESID 41 (G): H 8.763 8.763 8.244 0.519 RESID 42 (L): N 120.137 120.137 124.168 -4.031 RESID 42 (L): C 174.218 174.218 176.004 -1.786 RESID 42 (L): CA 52.155 52.155 54.529 -2.373 RESID 42 (L): H 8.313 8.313 8.442 -0.129 RESID 43 (H): N 114.385 114.385 112.823 1.562 RESID 43 (H): C 171.504 171.504 174.439 -2.935 RESID 43 (H): CA 50.985 50.985 55.618 -4.633 RESID 43 (H): H 8.712 8.712 7.893 0.819 RESID 44 (G): N 108.872 108.872 106.574 2.298 RESID 44 (G): C 168.656 168.656 172.328 -3.672 RESID 44 (G): CA 44.195 44.195 45.460 -1.265 RESID 44 (G): H 8.875 8.875 8.400 0.475 RESID 45 (F): N 126.439 126.439 124.035 2.404 RESID 45 (F): CA 53.098 53.098 58.193 -5.095 RESID 45 (F): H 8.111 8.111 8.635 -0.524 RESID 46 (H): N 115.353 115.353 128.374 -13.021 RESID 46 (H): C 172.415 172.415 173.146 -0.731 RESID 46 (H): CA 49.206 49.206 53.551 -4.345 RESID 46 (H): H 8.107 8.107 8.501 -0.394 RESID 47 (V): N 120.548 120.548 125.123 -4.575 RESID 47 (V): C 173.900 173.900 174.643 -0.743 RESID 47 (V): CA 58.792 58.792 61.841 -3.049 RESID 47 (V): H 9.366 9.366 7.697 1.669 RESID 48 (H): N 129.236 129.236 123.212 6.024 RESID 48 (H): C 171.084 171.084 173.401 -2.317 RESID 48 (H): CA 52.756 52.756 54.679 -1.923 RESID 48 (H): H 10.210 10.210 7.999 2.211 RESID 49 (E): N 118.119 118.119 127.240 -9.121 RESID 49 (E): C 171.635 171.635 176.116 -4.481 RESID 49 (E): CA 57.759 57.759 56.901 0.858 RESID 49 (E): H 8.492 8.492 8.582 -0.090 RESID 50 (F): N 110.329 110.329 120.604 -10.275 RESID 50 (F): C 175.252 175.252 173.174 2.078 RESID 50 (F): CA 52.900 52.900 58.406 -5.506 RESID 50 (F): H 8.580 8.580 8.352 0.228 RESID 51 (G): N 119.251 119.251 107.539 11.712 RESID 51 (G): C 168.248 168.248 172.768 -4.520 RESID 51 (G): H 10.208 10.208 7.856 2.352 RESID 52 (D): N 114.958 114.958 118.684 -3.726 RESID 52 (D): CA 48.891 48.891 54.719 -5.828 RESID 52 (D): H 5.834 5.834 8.247 -2.413 RESID 53 (N): N 128.224 128.224 116.818 11.406 RESID 53 (N): CA 48.233 48.233 52.030 -3.797 RESID 53 (N): H 9.360 9.360 8.177 1.183 RESID 54 (T): C 168.656 168.656 174.238 -5.582 RESID 55 (A): N 126.661 126.661 124.057 2.604 RESID 55 (A): C 174.185 174.185 177.126 -2.941 RESID 55 (A): CA 46.155 46.155 52.984 -6.829 RESID 55 (A): H 8.390 8.390 7.742 0.648 RESID 56 (G): N 107.903 107.903 103.597 4.306 RESID 56 (G): C 171.578 171.578 172.585 -1.007 RESID 56 (G): CA 42.580 42.580 45.518 -2.938 RESID 56 (G): H 7.282 7.282 7.579 -0.297 RESID 57 (C): N 117.952 117.952 122.671 -4.719 RESID 57 (C): C 175.209 175.209 175.990 -0.781 RESID 57 (C): CA 49.088 49.088 59.060 -9.972 RESID 57 (C): H 8.900 8.900 8.521 0.379 RESID 58 (T): N 119.852 119.852 117.912 1.940 RESID 58 (T): CA 58.239 58.239 64.867 -6.628 RESID 58 (T): H 8.505 8.505 8.091 0.414 RESID 59 (S): C 170.763 170.763 175.416 -4.653 RESID 59 (S): CA 55.609 55.609 60.453 -4.844 RESID 60 (A): N 119.753 119.753 121.434 -1.681 RESID 60 (A): CA 49.940 49.940 52.926 -2.986 RESID 60 (A): H 6.898 6.898 8.002 -1.104 RESID 61 (G): N 101.351 101.351 106.971 -5.620 RESID 61 (G): CA 42.805 42.805 45.808 -3.003 RESID 61 (G): H 7.730 7.730 7.465 0.265 RESID 62 (P): C 172.276 172.276 175.882 -3.606 RESID 63 (H): N 115.023 115.023 120.336 -5.313 RESID 63 (H): CA 52.119 52.119 56.318 -4.199 RESID 63 (H): H 7.474 7.474 7.356 0.118 RESID 64 (F): C 171.731 171.731 174.161 -2.430 RESID 65 (N): N 126.978 126.978 118.370 8.608 RESID 65 (N): CA 47.753 47.753 50.119 -2.366 RESID 65 (N): H 9.426 9.426 8.249 1.177 RESID 67 (L): N 117.937 117.937 116.503 1.434 RESID 67 (L): C 172.580 172.580 176.836 -4.256 RESID 67 (L): CA 50.911 50.911 53.410 -2.499 RESID 67 (L): H 7.720 7.720 8.215 -0.495 RESID 68 (S): N 110.842 110.842 116.944 -6.102 RESID 68 (S): CA 55.953 55.953 60.513 -4.560 RESID 68 (S): H 7.428 7.428 7.534 -0.106 RESID 69 (R): N 120.782 120.782 119.485 1.297 RESID 69 (R): C 173.381 173.381 176.306 -2.925 RESID 69 (R): CA 50.543 50.543 57.242 -6.699 RESID 69 (R): H 8.508 8.508 7.949 0.559 RESID 70 (K): N 118.055 118.055 116.395 1.660 RESID 70 (K): C 169.994 169.994 175.026 -5.032 RESID 70 (K): CA 52.596 52.596 55.825 -3.229 RESID 70 (K): H 8.745 8.745 7.485 1.260 RESID 71 (H): N 111.871 111.871 118.480 -6.609 RESID 71 (H): C 171.534 171.534 177.060 -5.526 RESID 71 (H): CA 52.549 52.549 57.087 -4.538 RESID 71 (H): H 7.152 7.152 8.422 -1.270 RESID 72 (G): N 112.910 112.910 109.952 2.958 RESID 72 (G): C 168.634 168.634 173.565 -4.931 RESID 72 (G): CA 41.274 41.274 46.004 -4.730 RESID 72 (G): H 7.209 7.209 8.322 -1.113 RESID 73 (G): N 105.207 105.207 106.334 -1.127 RESID 73 (G): CA 41.221 41.221 44.267 -3.046 RESID 73 (G): H 8.789 8.789 7.624 1.165 RESID 74 (P): C 175.753 175.753 177.691 -1.938 RESID 75 (K): N 114.868 114.868 114.389 0.479 RESID 75 (K): C 173.640 173.640 175.841 -2.201 RESID 75 (K): CA 51.103 51.103 55.037 -3.934 RESID 75 (K): H 8.651 8.651 7.953 0.698 RESID 76 (D): N 120.414 120.414 119.640 0.774 RESID 76 (D): C 172.557 172.557 174.306 -1.749 RESID 76 (D): CA 51.309 51.309 52.962 -1.653 RESID 76 (D): H 7.461 7.461 7.845 -0.384 RESID 77 (E): N 120.820 120.820 112.804 8.016 RESID 77 (E): C 174.101 174.101 174.379 -0.278 RESID 77 (E): CA 55.513 55.513 56.242 -0.729 RESID 77 (E): H 8.315 8.315 8.444 -0.129 RESID 78 (E): N 119.251 119.251 116.517 2.734 RESID 78 (E): C 168.285 168.285 174.053 -5.768 RESID 78 (E): CA 52.078 52.078 55.709 -3.631 RESID 78 (E): H 8.109 8.109 7.485 0.624 RESID 79 (R): N 118.991 118.991 119.645 -0.654 RESID 79 (R): C 172.123 172.123 174.765 -2.642 RESID 79 (R): CA 51.074 51.074 56.153 -5.079 RESID 79 (R): H 6.999 6.999 8.663 -1.664 RESID 80 (H): N 118.000 118.000 116.607 1.393 RESID 80 (H): CA 49.953 49.953 57.519 -7.566 RESID 80 (H): H 8.355 8.355 8.435 -0.080 RESID 81 (V): C 173.460 173.460 174.844 -1.384 RESID 82 (G): N 97.322 97.322 105.131 -7.809 RESID 82 (G): C 170.370 170.370 171.708 -1.338 RESID 82 (G): CA 42.688 42.688 43.335 -0.647 RESID 82 (G): H 8.487 8.487 7.286 1.201 RESID 83 (D): N 120.890 120.890 119.210 1.680 RESID 83 (D): C 168.737 168.737 174.223 -5.486 RESID 83 (D): CA 52.918 52.918 53.186 -0.268 RESID 83 (D): H 7.127 7.127 8.166 -1.039 RESID 84 (L): N 120.154 120.154 121.788 -1.634 RESID 84 (L): C 173.212 173.212 175.481 -2.269 RESID 84 (L): CA 50.433 50.433 54.731 -4.298 RESID 84 (L): H 7.128 7.128 8.332 -1.204 RESID 85 (G): N 106.867 106.867 113.481 -6.614 RESID 85 (G): C 167.654 167.654 171.615 -3.961 RESID 85 (G): CA 43.011 43.011 44.938 -1.927 RESID 85 (G): H 8.260 8.260 7.750 0.510 RESID 86 (N): N 117.454 117.454 116.010 1.444 RESID 86 (N): C 173.942 173.942 172.873 1.069 RESID 86 (N): CA 49.266 49.266 52.770 -3.505 RESID 86 (N): H 8.041 8.041 8.147 -0.106 RESID 87 (V): N 113.370 113.370 121.116 -7.746 RESID 87 (V): C 171.526 171.526 174.821 -3.295 RESID 87 (V): CA 55.708 55.708 60.404 -4.696 RESID 87 (V): H 8.960 8.960 8.580 0.380 RESID 88 (T): N 117.939 117.939 118.794 -0.855 RESID 88 (T): C 170.367 170.367 172.821 -2.454 RESID 88 (T): CA 58.694 58.694 60.873 -2.179 RESID 88 (T): H 8.681 8.681 8.329 0.352 RESID 89 (A): N 128.674 128.674 125.744 2.930 RESID 89 (A): C 174.480 174.480 175.388 -0.908 RESID 89 (A): CA 46.369 46.369 50.687 -4.318 RESID 89 (A): H 9.377 9.377 8.050 1.327 RESID 90 (D): N 124.235 124.235 120.062 4.173 RESID 90 (D): C 173.825 173.825 176.874 -3.049 RESID 90 (D): CA 49.347 49.347 52.775 -3.428 RESID 90 (D): H 8.455 8.455 8.351 0.104 RESID 91 (K): N 114.942 114.942 119.931 -4.989 RESID 91 (K): C 174.101 174.101 175.816 -1.715 RESID 91 (K): CA 55.279 55.279 58.658 -3.379 RESID 91 (K): H 8.231 8.231 8.651 -0.420 RESID 92 (D): N 119.251 119.251 116.505 2.746 RESID 92 (D): C 173.020 173.020 176.513 -3.493 RESID 92 (D): CA 51.127 51.127 54.008 -2.881 RESID 92 (D): H 8.109 8.109 7.860 0.249 RESID 93 (G): N 110.868 110.868 110.428 0.440 RESID 93 (G): C 169.706 169.706 172.981 -3.275 RESID 93 (G): CA 43.763 43.763 46.008 -2.245 RESID 93 (G): H 8.405 8.405 8.321 0.084 RESID 94 (V): N 118.755 118.755 120.520 -1.765 RESID 94 (V): C 173.510 173.510 174.794 -1.284 RESID 94 (V): CA 58.185 58.185 60.690 -2.505 RESID 94 (V): H 7.814 7.814 7.853 -0.039 RESID 95 (A): N 131.313 131.313 129.686 1.627 RESID 95 (A): C 171.635 171.635 176.095 -4.460 RESID 95 (A): CA 46.914 46.914 50.681 -3.767 RESID 95 (A): H 9.763 9.763 8.208 1.555 RESID 96 (D): N 125.170 125.170 124.511 0.659 RESID 96 (D): C 172.336 172.336 175.254 -2.918 RESID 96 (D): H 8.515 8.515 8.558 -0.043 RESID 97 (V): N 125.879 125.879 125.984 -0.105 RESID 97 (V): C 173.488 173.488 175.318 -1.830 RESID 97 (V): CA 58.243 58.243 61.627 -3.384 RESID 97 (V): H 8.703 8.703 8.396 0.307 RESID 98 (S): N 123.017 123.017 124.738 -1.721 RESID 98 (S): C 169.715 169.715 173.350 -3.635 RESID 98 (S): CA 55.068 55.068 57.644 -2.576 RESID 98 (S): H 8.784 8.784 8.728 0.056 RESID 99 (I): N 125.807 125.807 126.516 -0.709 RESID 99 (I): C 171.321 171.321 174.859 -3.538 RESID 99 (I): CA 57.155 57.155 61.294 -4.139 RESID 99 (I): H 9.411 9.411 8.413 0.998 RESID 100 (E): N 124.068 124.068 127.917 -3.849 RESID 100 (E): C 172.098 172.098 175.166 -3.068 RESID 100 (E): CA 52.290 52.290 53.727 -1.437 RESID 100 (E): H 8.652 8.652 8.461 0.191 RESID 101 (D): N 126.109 126.109 122.613 3.496 RESID 101 (D): C 171.144 171.144 175.508 -4.364 RESID 101 (D): CA 51.419 51.419 54.345 -2.926 RESID 101 (D): H 9.317 9.317 8.648 0.669 RESID 102 (S): N 118.470 118.470 119.060 -0.590 RESID 102 (S): C 171.596 171.596 173.459 -1.863 RESID 102 (S): CA 55.245 55.245 57.466 -2.221 RESID 102 (S): H 8.933 8.933 8.116 0.817 RESID 103 (V): N 123.179 123.179 123.835 -0.656 RESID 103 (V): CA 61.450 61.450 62.523 -1.073 RESID 103 (V): H 8.148 8.148 8.882 -0.734 RESID 104 (I): C 169.576 169.576 176.089 -6.513 RESID 104 (I): CA 60.194 60.194 60.630 -0.436 RESID 105 (S): N 107.618 107.618 117.721 -10.103 RESID 105 (S): C 170.046 170.046 173.431 -3.385 RESID 105 (S): CA 52.550 52.550 58.717 -6.167 RESID 105 (S): H 6.988 6.988 8.331 -1.343 RESID 106 (L): N 120.137 120.137 120.254 -0.117 RESID 106 (L): H 8.313 8.313 8.125 0.188 RESID 107 (S): C 170.701 170.701 173.752 -3.051 RESID 107 (S): CA 54.540 54.540 58.465 -3.925 RESID 108 (G): N 107.603 107.603 109.551 -1.948 RESID 108 (G): C 173.128 173.128 173.658 -0.530 RESID 108 (G): CA 41.287 41.287 44.247 -2.960 RESID 108 (G): H 8.717 8.717 8.133 0.584 RESID 109 (D): N 120.664 120.664 121.867 -1.203 RESID 109 (D): C 171.904 171.904 176.806 -4.902 RESID 109 (D): H 9.019 9.019 9.147 -0.128 RESID 110 (H): N 116.324 116.324 115.055 1.269 RESID 110 (H): H 9.283 9.283 8.173 1.110 RESID 111 (S): N 110.225 110.225 114.266 -4.041 RESID 111 (S): CA 54.681 54.681 61.992 -7.311 RESID 111 (S): H 7.156 7.156 8.563 -1.407 RESID 112 (I): N 117.053 117.053 120.714 -3.661 RESID 112 (I): C 171.419 171.419 175.115 -3.696 RESID 112 (I): CA 57.239 57.239 62.500 -5.261 RESID 112 (I): H 7.837 7.837 8.057 -0.220 RESID 113 (I): N 121.032 121.032 121.388 -0.356 RESID 113 (I): C 173.604 173.604 174.811 -1.207 RESID 113 (I): CA 58.318 58.318 60.800 -2.482 RESID 113 (I): H 7.592 7.592 7.734 -0.142 RESID 114 (G): N 112.661 112.661 116.975 -4.314 RESID 114 (G): C 169.739 169.739 173.207 -3.468 RESID 114 (G): CA 41.910 41.910 45.064 -3.154 RESID 114 (G): H 9.575 9.575 8.288 1.287 RESID 115 (R): N 118.398 118.398 119.308 -0.910 RESID 115 (R): C 171.079 171.079 174.910 -3.831 RESID 115 (R): CA 51.663 51.663 53.035 -1.372 RESID 115 (R): H 7.464 7.464 8.107 -0.643 RESID 116 (T): N 112.218 112.218 114.635 -2.417 RESID 116 (T): C 169.821 169.821 174.655 -4.834 RESID 116 (T): CA 59.633 59.633 59.863 -0.230 RESID 116 (T): H 6.677 6.677 8.301 -1.624 RESID 117 (L): N 129.477 129.477 124.037 5.440 RESID 117 (L): C 171.126 171.126 174.918 -3.792 RESID 117 (L): CA 50.415 50.415 54.574 -4.159 RESID 117 (L): H 8.799 8.799 8.638 0.161 RESID 118 (V): N 125.091 125.091 125.426 -0.335 RESID 118 (V): C 170.267 170.267 175.422 -5.155 RESID 118 (V): CA 58.139 58.139 62.100 -3.961 RESID 118 (V): H 8.906 8.906 8.096 0.810 RESID 119 (V): N 120.716 120.716 123.775 -3.059 RESID 119 (V): C 171.175 171.175 173.469 -2.294 RESID 119 (V): CA 55.271 55.271 59.686 -4.415 RESID 119 (V): H 7.982 7.982 7.974 0.008 RESID 120 (H): N 125.052 125.052 118.147 6.905 RESID 120 (H): C 172.599 172.599 173.291 -0.692 RESID 120 (H): CA 53.394 53.394 54.700 -1.306 RESID 120 (H): H 8.935 8.935 8.375 0.560 RESID 121 (E): N 121.453 121.453 120.476 0.977 RESID 121 (E): C 172.304 172.304 175.399 -3.095 RESID 121 (E): CA 56.090 56.090 56.592 -0.502 RESID 121 (E): H 9.178 9.178 8.708 0.470 RESID 122 (K): N 115.248 115.248 122.280 -7.032 RESID 122 (K): C 171.523 171.523 174.133 -2.610 RESID 122 (K): CA 50.619 50.619 55.061 -4.442 RESID 122 (K): H 8.478 8.478 7.831 0.647 RESID 123 (A): N 120.866 120.866 123.586 -2.720 RESID 123 (A): C 173.219 173.219 175.981 -2.762 RESID 123 (A): CA 48.850 48.850 51.198 -2.348 RESID 123 (A): H 7.796 7.796 8.327 -0.531 RESID 124 (D): N 121.799 121.799 123.791 -1.992 RESID 124 (D): C 174.458 174.458 174.165 0.293 RESID 124 (D): CA 49.408 49.408 53.565 -4.157 RESID 124 (D): H 10.165 10.165 8.510 1.655 RESID 125 (D): N 129.369 129.369 121.824 7.545 RESID 125 (D): C 175.231 175.231 174.759 0.472 RESID 125 (D): CA 50.939 50.939 53.782 -2.843 RESID 125 (D): H 10.055 10.055 7.937 2.118 RESID 126 (L): N 117.190 117.190 123.145 -5.955 RESID 126 (L): C 173.964 173.964 178.042 -4.078 RESID 126 (L): H 10.483 10.483 8.871 1.612 RESID 127 (G): N 103.809 103.809 107.738 -3.929 RESID 127 (G): CA 42.878 42.878 46.410 -3.533 RESID 127 (G): H 8.637 8.637 7.832 0.805 RESID 128 (K): N 118.290 118.290 122.041 -3.751 RESID 128 (K): CA 51.740 51.740 54.423 -2.683 RESID 128 (K): H 7.158 7.158 8.730 -1.572 RESID 129 (G): N 108.507 108.507 108.609 -0.102 RESID 129 (G): C 171.524 171.524 173.645 -2.121 RESID 129 (G): CA 42.113 42.113 45.630 -3.517 RESID 129 (G): H 8.913 8.913 8.218 0.695 RESID 130 (G): N 108.537 108.537 108.153 0.384 RESID 130 (G): C 169.994 169.994 173.278 -3.284 RESID 130 (G): CA 42.419 42.419 45.024 -2.605 RESID 130 (G): H 8.723 8.723 8.271 0.452 RESID 131 (N): N 111.951 111.951 120.113 -8.162 RESID 131 (N): C 172.236 172.236 176.948 -4.712 RESID 131 (N): H 7.152 7.152 8.236 -1.084 RESID 132 (E): N 120.461 120.461 124.352 -3.891 RESID 132 (E): C 171.084 171.084 178.110 -7.026 RESID 132 (E): H 8.935 8.935 8.980 -0.045 RESID 133 (E): N 120.137 120.137 117.135 3.002 RESID 133 (E): C 176.239 176.239 178.752 -2.513 RESID 133 (E): H 8.775 8.775 8.197 0.578 RESID 134 (S): N 114.981 114.981 114.976 0.005 RESID 134 (S): CA 59.046 59.046 60.925 -1.879 RESID 134 (S): H 8.117 8.117 7.645 0.472 RESID 135 (T): N 102.263 102.263 118.145 -15.882 RESID 135 (T): C 172.804 172.804 176.395 -3.591 RESID 135 (T): CA 60.029 60.029 64.654 -4.625 RESID 135 (T): H 7.206 7.206 8.598 -1.392 RESID 136 (K): N 122.108 122.108 119.512 2.596 RESID 136 (K): H 7.884 7.884 7.527 0.357 RESID 137 (T): N 105.718 105.718 110.909 -5.191 RESID 137 (T): H 8.630 8.630 7.542 1.088 RESID 138 (G): N 111.372 111.372 112.141 -0.769 RESID 138 (G): CA 42.483 42.483 45.772 -3.289 RESID 138 (G): H 7.426 7.426 7.835 -0.409 RESID 139 (N): N 107.496 107.496 119.977 -12.481 RESID 139 (N): H 7.545 7.545 8.082 -0.537 RESID 140 (A): N 114.542 114.542 126.795 -12.253 RESID 140 (A): C 173.571 173.571 177.270 -3.699 RESID 140 (A): H 6.368 6.368 8.210 -1.842 RESID 141 (G): N 105.287 105.287 107.788 -2.501 RESID 141 (G): C 173.542 173.542 174.731 -1.189 RESID 141 (G): H 8.271 8.271 8.644 -0.373 RESID 142 (S): N 118.771 118.771 119.165 -0.394 RESID 142 (S): C 170.188 170.188 175.294 -5.106 RESID 142 (S): H 9.196 9.196 8.684 0.512 RESID 143 (R): N 120.189 120.189 120.167 0.022 RESID 143 (R): C 171.596 171.596 177.908 -6.312 RESID 143 (R): H 8.943 8.943 8.199 0.744 RESID 144 (L): N 122.907 122.907 119.642 3.265 RESID 144 (L): C 174.393 174.393 175.365 -0.972 RESID 144 (L): CA 53.375 53.375 57.359 -3.984 RESID 144 (L): H 8.395 8.395 7.913 0.482 RESID 145 (A): N 114.159 114.159 116.615 -2.456 RESID 145 (A): C 171.752 171.752 175.088 -3.336 RESID 145 (A): CA 48.129 48.129 51.122 -2.993 RESID 145 (A): H 7.356 7.356 7.388 -0.032 RESID 146 (C): N 110.738 110.738 120.615 -9.877 RESID 146 (C): C 170.087 170.087 173.973 -3.886 RESID 146 (C): CA 51.077 51.077 57.521 -6.444 RESID 146 (C): H 9.008 9.008 8.067 0.941 RESID 147 (G): N 106.461 106.461 109.878 -3.417 RESID 147 (G): C 167.909 167.909 172.325 -4.416 RESID 147 (G): CA 42.674 42.674 45.316 -2.642 RESID 147 (G): H 8.018 8.018 8.201 -0.183 RESID 148 (V): N 124.054 124.054 121.203 2.851 RESID 148 (V): C 172.084 172.084 174.838 -2.754 RESID 148 (V): CA 59.635 59.635 61.502 -1.867 RESID 148 (V): H 8.434 8.434 7.919 0.515 RESID 149 (I): N 126.918 126.918 128.859 -1.941 RESID 149 (I): C 171.804 171.804 174.571 -2.767 RESID 149 (I): CA 59.184 59.184 59.380 -0.196 RESID 149 (I): H 8.613 8.613 8.722 -0.109 RESID 150 (G): N 116.493 116.493 115.570 0.923 RESID 150 (G): C 170.188 170.188 172.880 -2.692 RESID 150 (G): CA 40.120 40.120 44.940 -4.820 RESID 150 (G): H 9.283 9.283 8.327 0.956 RESID 151 (I): N 120.189 120.189 122.862 -2.673 RESID 151 (I): C 172.231 172.231 174.844 -2.613 RESID 151 (I): CA 60.372 60.372 62.505 -2.132 RESID 151 (I): H 8.943 8.943 7.904 1.039 RESID 152 (A): N 129.719 129.719 129.429 0.290 RESID 152 (A): CA 46.772 46.772 51.771 -4.999 RESID 152 (A): H 8.170 8.170 7.829 0.341 N HA C CA CB H RESID 3 (K): 6.005 ----- -2.246 -4.066 ----- 1.183 RESID 4 (A): 1.268 ----- -2.909 -3.312 ----- 0.591 RESID 5 (V): 0.618 ----- -6.172 -3.292 ----- 0.649 RESID 6 (A): -3.762 ----- -4.233 -2.898 ----- 0.762 RESID 7 (V): -1.478 ----- -2.329 -3.514 ----- 1.018 RESID 8 (L): -1.730 ----- -3.741 -2.710 ----- 0.119 RESID 9 (K): -0.506 ----- -3.046 -3.223 ----- 0.396 RESID 10 (G): -0.404 ----- -3.517 -2.065 ----- 0.697 RESID 11 (D): -0.877 ----- -3.316 -2.754 ----- 0.465 RESID 12 (G): 2.060 ----- ----- -2.340 ----- 0.276 RESID 13 (P): ----- ----- -1.979 ----- ----- ----- RESID 14 (V): -3.651 ----- -1.388 -0.311 ----- -0.701 RESID 15 (Q): -5.107 ----- -3.431 -3.837 ----- -0.846 RESID 16 (G): -2.416 ----- -4.116 -1.674 ----- -0.129 RESID 17 (I): 5.263 ----- -2.379 -1.750 ----- 0.145 RESID 18 (I): 1.271 ----- -6.105 -6.347 ----- 0.429 RESID 19 (N): -0.586 ----- -4.931 -2.478 ----- -0.380 RESID 20 (F): -10.385 ----- -0.891 -4.229 ----- -0.632 RESID 21 (E): -5.993 ----- -4.332 -1.320 ----- 1.009 RESID 22 (Q): 6.706 ----- ----- -3.219 ----- 0.859 RESID 23 (K): 8.228 ----- ----- 3.159 ----- 0.445 RESID 24 (E): ----- ----- ----- -7.816 ----- ----- RESID 25 (S): ----- ----- ----- -1.234 ----- ----- RESID 27 (G): 2.949 ----- ----- -2.168 ----- -0.048 RESID 28 (P): ----- ----- -3.589 ----- ----- ----- RESID 29 (V): 2.891 ----- -3.445 -3.248 ----- 1.091 RESID 30 (K): 1.759 ----- -2.379 -2.584 ----- 1.155 RESID 31 (V): -0.246 ----- -2.107 -2.632 ----- 0.832 RESID 32 (W): -5.187 ----- -3.769 -3.403 ----- 0.177 RESID 33 (G): -5.504 ----- -3.056 -2.349 ----- 0.618 RESID 34 (S): -2.003 ----- -3.261 -1.698 ----- -0.488 RESID 35 (I): -0.937 ----- -3.868 -3.818 ----- 0.108 RESID 36 (K): -3.094 ----- -3.235 -3.633 ----- 0.790 RESID 37 (G): -5.137 ----- -1.564 -0.930 ----- 0.736 RESID 38 (L): 1.557 ----- -3.204 -4.189 ----- -0.187 RESID 39 (T): -4.970 ----- -0.881 -4.604 ----- 0.390 RESID 40 (E): -0.870 ----- -0.901 -1.456 ----- 0.791 RESID 41 (G): 7.585 ----- -3.147 -5.102 ----- 0.519 RESID 42 (L): -4.031 ----- -1.786 -2.373 ----- -0.129 RESID 43 (H): 1.562 ----- -2.935 -4.633 ----- 0.819 RESID 44 (G): 2.298 ----- -3.672 -1.265 ----- 0.475 RESID 45 (F): 2.404 ----- ----- -5.095 ----- -0.524 RESID 46 (H): -13.021 ----- -0.731 -4.345 ----- -0.394 RESID 47 (V): -4.575 ----- -0.743 -3.049 ----- 1.669 RESID 48 (H): 6.024 ----- -2.317 -1.923 ----- 2.211 RESID 49 (E): -9.121 ----- -4.481 0.858 ----- -0.090 RESID 50 (F): -10.275 ----- 2.078 -5.506 ----- 0.228 RESID 51 (G): 11.712 ----- -4.520 ----- ----- 2.352 RESID 52 (D): -3.726 ----- ----- -5.828 ----- -2.413 RESID 53 (N): 11.406 ----- ----- -3.797 ----- 1.183 RESID 54 (T): ----- ----- -5.582 ----- ----- ----- RESID 55 (A): 2.604 ----- -2.941 -6.829 ----- 0.648 RESID 56 (G): 4.306 ----- -1.007 -2.938 ----- -0.297 RESID 57 (C): -4.719 ----- -0.781 -9.972 ----- 0.379 RESID 58 (T): 1.940 ----- ----- -6.628 ----- 0.414 RESID 59 (S): ----- ----- -4.653 -4.844 ----- ----- RESID 60 (A): -1.681 ----- ----- -2.986 ----- -1.104 RESID 61 (G): -5.620 ----- ----- -3.003 ----- 0.265 RESID 62 (P): ----- ----- -3.606 ----- ----- ----- RESID 63 (H): -5.313 ----- ----- -4.199 ----- 0.118 RESID 64 (F): ----- ----- -2.430 ----- ----- ----- RESID 65 (N): 8.608 ----- ----- -2.366 ----- 1.177 RESID 67 (L): 1.434 ----- -4.256 -2.499 ----- -0.495 RESID 68 (S): -6.102 ----- ----- -4.560 ----- -0.106 RESID 69 (R): 1.297 ----- -2.925 -6.699 ----- 0.559 RESID 70 (K): 1.660 ----- -5.032 -3.229 ----- 1.260 RESID 71 (H): -6.609 ----- -5.526 -4.538 ----- -1.270 RESID 72 (G): 2.958 ----- -4.931 -4.730 ----- -1.113 RESID 73 (G): -1.127 ----- ----- -3.046 ----- 1.165 RESID 74 (P): ----- ----- -1.938 ----- ----- ----- RESID 75 (K): 0.479 ----- -2.201 -3.934 ----- 0.698 RESID 76 (D): 0.774 ----- -1.749 -1.653 ----- -0.384 RESID 77 (E): 8.016 ----- -0.278 -0.729 ----- -0.129 RESID 78 (E): 2.734 ----- -5.768 -3.631 ----- 0.624 RESID 79 (R): -0.654 ----- -2.642 -5.079 ----- -1.664 RESID 80 (H): 1.393 ----- ----- -7.566 ----- -0.080 RESID 81 (V): ----- ----- -1.384 ----- ----- ----- RESID 82 (G): -7.809 ----- -1.338 -0.647 ----- 1.201 RESID 83 (D): 1.680 ----- -5.486 -0.268 ----- -1.039 RESID 84 (L): -1.634 ----- -2.269 -4.298 ----- -1.204 RESID 85 (G): -6.614 ----- -3.961 -1.927 ----- 0.510 RESID 86 (N): 1.444 ----- 1.069 -3.505 ----- -0.106 RESID 87 (V): -7.746 ----- -3.295 -4.696 ----- 0.380 RESID 88 (T): -0.855 ----- -2.454 -2.179 ----- 0.352 RESID 89 (A): 2.930 ----- -0.908 -4.318 ----- 1.327 RESID 90 (D): 4.173 ----- -3.049 -3.428 ----- 0.104 RESID 91 (K): -4.989 ----- -1.715 -3.379 ----- -0.420 RESID 92 (D): 2.746 ----- -3.493 -2.881 ----- 0.249 RESID 93 (G): 0.440 ----- -3.275 -2.245 ----- 0.084 RESID 94 (V): -1.765 ----- -1.284 -2.505 ----- -0.039 RESID 95 (A): 1.627 ----- -4.460 -3.767 ----- 1.555 RESID 96 (D): 0.659 ----- -2.918 ----- ----- -0.043 RESID 97 (V): -0.105 ----- -1.830 -3.384 ----- 0.307 RESID 98 (S): -1.721 ----- -3.635 -2.576 ----- 0.056 RESID 99 (I): -0.709 ----- -3.538 -4.139 ----- 0.998 RESID 100 (E): -3.849 ----- -3.068 -1.437 ----- 0.191 RESID 101 (D): 3.496 ----- -4.364 -2.926 ----- 0.669 RESID 102 (S): -0.590 ----- -1.863 -2.221 ----- 0.817 RESID 103 (V): -0.656 ----- ----- -1.073 ----- -0.734 RESID 104 (I): ----- ----- -6.513 -0.436 ----- ----- RESID 105 (S): -10.103 ----- -3.385 -6.167 ----- -1.343 RESID 106 (L): -0.117 ----- ----- ----- ----- 0.188 RESID 107 (S): ----- ----- -3.051 -3.925 ----- ----- RESID 108 (G): -1.948 ----- -0.530 -2.960 ----- 0.584 RESID 109 (D): -1.203 ----- -4.902 ----- ----- -0.128 RESID 110 (H): 1.269 ----- ----- ----- ----- 1.110 RESID 111 (S): -4.041 ----- ----- -7.311 ----- -1.407 RESID 112 (I): -3.661 ----- -3.696 -5.261 ----- -0.220 RESID 113 (I): -0.356 ----- -1.207 -2.482 ----- -0.142 RESID 114 (G): -4.314 ----- -3.468 -3.154 ----- 1.287 RESID 115 (R): -0.910 ----- -3.831 -1.372 ----- -0.643 RESID 116 (T): -2.417 ----- -4.834 -0.230 ----- -1.624 RESID 117 (L): 5.440 ----- -3.792 -4.159 ----- 0.161 RESID 118 (V): -0.335 ----- -5.155 -3.961 ----- 0.810 RESID 119 (V): -3.059 ----- -2.294 -4.415 ----- 0.008 RESID 120 (H): 6.905 ----- -0.692 -1.306 ----- 0.560 RESID 121 (E): 0.977 ----- -3.095 -0.502 ----- 0.470 RESID 122 (K): -7.032 ----- -2.610 -4.442 ----- 0.647 RESID 123 (A): -2.720 ----- -2.762 -2.348 ----- -0.531 RESID 124 (D): -1.992 ----- 0.293 -4.157 ----- 1.655 RESID 125 (D): 7.545 ----- 0.472 -2.843 ----- 2.118 RESID 126 (L): -5.955 ----- -4.078 ----- ----- 1.612 RESID 127 (G): -3.929 ----- ----- -3.533 ----- 0.805 RESID 128 (K): -3.751 ----- ----- -2.683 ----- -1.572 RESID 129 (G): -0.102 ----- -2.121 -3.517 ----- 0.695 RESID 130 (G): 0.384 ----- -3.284 -2.605 ----- 0.452 RESID 131 (N): -8.162 ----- -4.712 ----- ----- -1.084 RESID 132 (E): -3.891 ----- -7.026 ----- ----- -0.045 RESID 133 (E): 3.002 ----- -2.513 ----- ----- 0.578 RESID 134 (S): 0.005 ----- ----- -1.879 ----- 0.472 RESID 135 (T): -15.882 ----- -3.591 -4.625 ----- -1.392 RESID 136 (K): 2.596 ----- ----- ----- ----- 0.357 RESID 137 (T): -5.191 ----- ----- ----- ----- 1.088 RESID 138 (G): -0.769 ----- ----- -3.289 ----- -0.409 RESID 139 (N): -12.481 ----- ----- ----- ----- -0.537 RESID 140 (A): -12.253 ----- -3.699 ----- ----- -1.842 RESID 141 (G): -2.501 ----- -1.189 ----- ----- -0.373 RESID 142 (S): -0.394 ----- -5.106 ----- ----- 0.512 RESID 143 (R): 0.022 ----- -6.312 ----- ----- 0.744 RESID 144 (L): 3.265 ----- -0.972 -3.984 ----- 0.482 RESID 145 (A): -2.456 ----- -3.336 -2.993 ----- -0.032 RESID 146 (C): -9.877 ----- -3.886 -6.444 ----- 0.941 RESID 147 (G): -3.417 ----- -4.416 -2.642 ----- -0.183 RESID 148 (V): 2.851 ----- -2.754 -1.867 ----- 0.515 RESID 149 (I): -1.941 ----- -2.767 -0.196 ----- -0.109 RESID 150 (G): 0.923 ----- -2.692 -4.820 ----- 0.956 RESID 151 (I): -2.673 ----- -2.613 -2.132 ----- 1.039 RESID 152 (A): 0.290 ----- ----- -4.999 ----- 0.341 DATA CS_STAT_INFO N RMS: 4.869 ppm Count: 136 Average Difference: 1.058 +/- 4.770 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.408 ppm Count: 120 Average Difference: 3.008 +/- 1.610 ppm DATA CS_STAT_INFO CA RMS: 3.739 ppm Count: 125 Average Difference: 3.257 +/- 1.843 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.862 ppm Count: 136 Average Difference: -0.233 +/- 0.833 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.897 -3.758 RESID 3 (K): N 123.998 123.998 119.791 4.207 RESID 3 (K): C 171.607 171.607 173.674 -2.067 RESID 3 (K): CA 51.178 51.178 55.209 -4.031 RESID 3 (K): H 8.666 8.666 7.343 1.323 RESID 4 (A): N 123.295 123.295 123.401 -0.106 RESID 4 (A): C 172.145 172.145 175.266 -3.121 RESID 4 (A): CA 47.504 47.504 50.483 -2.979 RESID 4 (A): H 9.116 9.116 8.227 0.889 RESID 5 (V): N 121.466 121.466 118.820 2.646 RESID 5 (V): C 167.836 167.836 173.423 -5.587 RESID 5 (V): CA 56.875 56.875 60.536 -3.661 RESID 5 (V): H 9.545 9.545 9.150 0.395 RESID 6 (A): N 125.984 125.984 131.197 -5.213 RESID 6 (A): C 171.607 171.607 175.675 -4.068 RESID 6 (A): CA 47.471 47.471 50.502 -3.031 RESID 6 (A): H 9.177 9.177 8.314 0.863 RESID 7 (V): N 123.600 123.600 125.678 -2.078 RESID 7 (V): C 172.244 172.244 174.182 -1.938 RESID 7 (V): CA 58.476 58.476 62.199 -3.723 RESID 7 (V): H 9.116 9.116 8.001 1.115 RESID 8 (L): N 126.455 126.455 122.062 4.393 RESID 8 (L): C 172.557 172.557 175.161 -2.604 RESID 8 (L): CA 51.052 51.052 53.042 -1.990 RESID 8 (L): H 8.916 8.916 8.332 0.584 RESID 9 (K): N 120.820 120.820 120.293 0.527 RESID 9 (K): C 172.509 172.509 174.738 -2.229 RESID 9 (K): CA 51.897 51.897 56.201 -4.304 RESID 9 (K): H 8.315 8.315 8.933 -0.618 RESID 10 (G): N 111.249 111.249 111.492 -0.243 RESID 10 (G): C 169.847 169.847 173.356 -3.509 RESID 10 (G): CA 42.275 42.275 45.099 -2.824 RESID 10 (G): H 8.968 8.968 8.315 0.653 RESID 11 (D): N 120.904 120.904 120.970 -0.066 RESID 11 (D): C 173.132 173.132 176.988 -3.856 RESID 11 (D): CA 51.317 51.317 55.874 -4.557 RESID 11 (D): H 8.745 8.745 8.251 0.494 RESID 12 (G): N 109.862 109.862 108.744 1.118 RESID 12 (G): CA 41.200 41.200 43.195 -1.995 RESID 12 (G): H 7.985 7.985 7.611 0.374 RESID 13 (P): C 173.640 173.640 175.417 -1.777 RESID 14 (V): N 120.414 120.414 125.150 -4.736 RESID 14 (V): C 172.804 172.804 174.792 -1.988 RESID 14 (V): CA 59.884 59.884 61.478 -1.594 RESID 14 (V): H 7.476 7.476 8.239 -0.763 RESID 15 (Q): N 122.664 122.664 125.596 -2.932 RESID 15 (Q): C 171.168 171.168 174.833 -3.665 RESID 15 (Q): CA 50.679 50.679 54.010 -3.331 RESID 15 (Q): H 7.938 7.938 8.773 -0.835 RESID 16 (G): N 107.018 107.018 107.852 -0.834 RESID 16 (G): C 167.726 167.726 172.054 -4.328 RESID 16 (G): CA 43.625 43.625 45.194 -1.569 RESID 16 (G): H 8.288 8.288 8.452 -0.164 RESID 17 (I): N 120.248 120.248 116.720 3.528 RESID 17 (I): C 171.194 171.194 174.256 -3.062 RESID 17 (I): CA 58.497 58.497 59.999 -1.502 RESID 17 (I): H 7.948 7.948 7.786 0.162 RESID 18 (I): N 125.851 125.851 126.188 -0.337 RESID 18 (I): C 168.889 168.889 175.032 -6.143 RESID 18 (I): CA 53.431 53.431 59.182 -5.751 RESID 18 (I): H 8.725 8.725 8.271 0.454 RESID 19 (N): N 123.256 123.256 122.080 1.176 RESID 19 (N): C 168.903 168.903 172.947 -4.044 RESID 19 (N): CA 49.088 49.088 51.468 -2.380 RESID 19 (N): H 8.727 8.727 8.194 0.533 RESID 20 (F): N 113.849 113.849 119.626 -5.777 RESID 20 (F): C 173.219 173.219 175.019 -1.800 RESID 20 (F): CA 52.058 52.058 57.146 -5.088 RESID 20 (F): H 8.399 8.399 8.633 -0.234 RESID 21 (E): N 121.454 121.454 121.298 0.156 RESID 21 (E): C 170.280 170.280 174.798 -4.518 RESID 21 (E): CA 53.044 53.044 54.929 -1.885 RESID 21 (E): H 9.526 9.526 8.709 0.817 RESID 22 (Q): N 130.340 130.340 124.280 6.060 RESID 22 (Q): CA 51.180 51.180 55.278 -4.098 RESID 22 (Q): H 9.305 9.305 8.487 0.818 RESID 23 (K): N 128.657 128.657 124.825 3.832 RESID 23 (K): CA 57.241 57.241 54.434 2.807 RESID 23 (K): H 9.088 9.088 8.435 0.653 RESID 24 (E): CA 51.392 51.392 59.319 -7.927 RESID 25 (S): CA 58.078 58.078 59.376 -1.298 RESID 27 (G): N 108.125 108.125 109.958 -1.833 RESID 27 (G): CA 42.925 42.925 44.769 -1.844 RESID 27 (G): H 8.032 8.032 8.006 0.026 RESID 28 (P): C 173.128 173.128 176.816 -3.688 RESID 29 (V): N 121.267 121.267 117.284 3.983 RESID 29 (V): C 172.198 172.198 175.640 -3.442 RESID 29 (V): CA 57.720 57.720 61.965 -4.245 RESID 29 (V): H 9.089 9.089 8.707 0.382 RESID 30 (K): N 127.589 127.589 127.750 -0.161 RESID 30 (K): C 172.098 172.098 175.195 -3.097 RESID 30 (K): CA 52.642 52.642 56.117 -3.475 RESID 30 (K): H 9.200 9.200 8.732 0.468 RESID 31 (V): N 126.037 126.037 125.460 0.577 RESID 31 (V): C 172.244 172.244 174.281 -2.037 RESID 31 (V): CA 57.139 57.139 60.924 -3.785 RESID 31 (V): H 9.282 9.282 8.027 1.255 RESID 32 (W): N 125.414 125.414 128.127 -2.713 RESID 32 (W): C 170.156 170.156 174.110 -3.954 RESID 32 (W): CA 53.137 53.137 56.331 -3.194 RESID 32 (W): H 8.983 8.983 8.334 0.649 RESID 33 (G): N 107.848 107.848 112.671 -4.823 RESID 33 (G): C 168.400 168.400 171.978 -3.578 RESID 33 (G): CA 41.567 41.567 45.264 -3.697 RESID 33 (G): H 8.360 8.360 9.050 -0.690 RESID 34 (S): N 114.377 114.377 119.575 -5.198 RESID 34 (S): C 169.618 169.618 173.362 -3.744 RESID 34 (S): CA 53.875 53.875 57.342 -3.467 RESID 34 (S): H 7.838 7.838 8.142 -0.304 RESID 35 (I): N 123.149 123.149 126.314 -3.165 RESID 35 (I): C 169.713 169.713 175.391 -5.678 RESID 35 (I): CA 56.769 56.769 59.752 -2.983 RESID 35 (I): H 8.496 8.496 9.134 -0.638 RESID 36 (K): N 123.803 123.803 124.715 -0.912 RESID 36 (K): C 172.260 172.260 175.438 -3.178 RESID 36 (K): CA 51.150 51.150 54.994 -3.844 RESID 36 (K): H 9.091 9.091 9.008 0.083 RESID 37 (G): N 105.495 105.495 110.308 -4.813 RESID 37 (G): C 171.641 171.641 172.846 -1.205 RESID 37 (G): CA 42.361 42.361 44.037 -1.676 RESID 37 (G): H 8.237 8.237 8.636 -0.399 RESID 38 (L): N 120.966 120.966 119.638 1.328 RESID 38 (L): C 174.112 174.112 177.289 -3.177 RESID 38 (L): CA 50.471 50.471 54.473 -4.002 RESID 38 (L): H 8.156 8.156 8.234 -0.078 RESID 39 (T): N 110.363 110.363 114.452 -4.089 RESID 39 (T): C 173.102 173.102 173.827 -0.725 RESID 39 (T): CA 58.194 58.194 63.049 -4.855 RESID 39 (T): H 8.660 8.660 8.356 0.304 RESID 40 (E): N 125.818 125.818 127.118 -1.300 RESID 40 (E): C 173.134 173.134 174.161 -1.027 RESID 40 (E): CA 54.356 54.356 55.562 -1.206 RESID 40 (E): H 8.804 8.804 7.949 0.855 RESID 41 (G): N 113.875 113.875 106.538 7.337 RESID 41 (G): C 170.046 170.046 173.626 -3.580 RESID 41 (G): CA 40.054 40.054 44.928 -4.874 RESID 41 (G): H 8.763 8.763 8.175 0.588 RESID 42 (L): N 120.137 120.137 124.189 -4.052 RESID 42 (L): C 174.218 174.218 175.338 -1.120 RESID 42 (L): CA 52.155 52.155 54.478 -2.323 RESID 42 (L): H 8.313 8.313 8.203 0.110 RESID 43 (H): N 114.385 114.385 114.720 -0.335 RESID 43 (H): C 171.504 171.504 174.176 -2.672 RESID 43 (H): CA 50.985 50.985 55.527 -4.542 RESID 43 (H): H 8.712 8.712 7.497 1.215 RESID 44 (G): N 108.872 108.872 110.986 -2.114 RESID 44 (G): C 168.656 168.656 172.775 -4.119 RESID 44 (G): CA 44.195 44.195 44.970 -0.775 RESID 44 (G): H 8.875 8.875 8.325 0.550 RESID 45 (F): N 126.439 126.439 126.262 0.177 RESID 45 (F): CA 53.098 53.098 56.609 -3.511 RESID 45 (F): H 8.111 8.111 8.993 -0.882 RESID 46 (H): N 115.353 115.353 125.336 -9.983 RESID 46 (H): C 172.415 172.415 173.827 -1.412 RESID 46 (H): CA 49.206 49.206 54.270 -5.064 RESID 46 (H): H 8.107 8.107 8.165 -0.058 RESID 47 (V): N 120.548 120.548 122.376 -1.828 RESID 47 (V): C 173.900 173.900 173.769 0.131 RESID 47 (V): CA 58.792 58.792 60.284 -1.492 RESID 47 (V): H 9.366 9.366 7.923 1.443 RESID 48 (H): N 129.236 129.236 126.750 2.486 RESID 48 (H): C 171.084 171.084 173.811 -2.727 RESID 48 (H): CA 52.756 52.756 55.011 -2.255 RESID 48 (H): H 10.210 10.210 7.837 2.373 RESID 49 (E): N 118.119 118.119 119.759 -1.640 RESID 49 (E): C 171.635 171.635 175.797 -4.162 RESID 49 (E): CA 57.759 57.759 55.315 2.444 RESID 49 (E): H 8.492 8.492 8.945 -0.453 RESID 50 (F): N 110.329 110.329 118.628 -8.299 RESID 50 (F): C 175.252 175.252 175.808 -0.556 RESID 50 (F): CA 52.900 52.900 58.544 -5.644 RESID 50 (F): H 8.580 8.580 8.724 -0.144 RESID 51 (G): N 119.251 119.251 113.966 5.285 RESID 51 (G): C 168.248 168.248 173.710 -5.462 RESID 51 (G): H 10.208 10.208 8.515 1.693 RESID 52 (D): N 114.958 114.958 125.379 -10.421 RESID 52 (D): CA 48.891 48.891 52.137 -3.246 RESID 52 (D): H 5.834 5.834 8.420 -2.586 RESID 53 (N): N 128.224 128.224 117.785 10.439 RESID 53 (N): CA 48.233 48.233 53.549 -5.316 RESID 53 (N): H 9.360 9.360 8.252 1.108 RESID 54 (T): C 168.656 168.656 174.661 -6.005 RESID 55 (A): N 126.661 126.661 120.675 5.986 RESID 55 (A): C 174.185 174.185 176.061 -1.876 RESID 55 (A): CA 46.155 46.155 51.126 -4.971 RESID 55 (A): H 8.390 8.390 8.417 -0.027 RESID 56 (G): N 107.903 107.903 107.074 0.829 RESID 56 (G): C 171.578 171.578 172.933 -1.355 RESID 56 (G): CA 42.580 42.580 45.498 -2.918 RESID 56 (G): H 7.282 7.282 7.599 -0.317 RESID 57 (C): N 117.952 117.952 123.477 -5.525 RESID 57 (C): C 175.209 175.209 174.899 0.310 RESID 57 (C): CA 49.088 49.088 56.788 -7.700 RESID 57 (C): H 8.900 8.900 8.448 0.452 RESID 58 (T): N 119.852 119.852 120.191 -0.339 RESID 58 (T): CA 58.239 58.239 65.165 -6.926 RESID 58 (T): H 8.505 8.505 8.350 0.155 RESID 59 (S): C 170.763 170.763 175.876 -5.113 RESID 59 (S): CA 55.609 55.609 62.167 -6.558 RESID 60 (A): N 119.753 119.753 120.776 -1.023 RESID 60 (A): CA 49.940 49.940 51.933 -1.993 RESID 60 (A): H 6.898 6.898 8.365 -1.467 RESID 61 (G): N 101.351 101.351 107.898 -6.547 RESID 61 (G): CA 42.805 42.805 44.761 -1.956 RESID 61 (G): H 7.730 7.730 7.487 0.243 RESID 62 (P): C 172.276 172.276 175.564 -3.288 RESID 63 (H): N 115.023 115.023 120.964 -5.941 RESID 63 (H): CA 52.119 52.119 55.339 -3.220 RESID 63 (H): H 7.474 7.474 8.412 -0.938 RESID 64 (F): C 171.731 171.731 173.545 -1.814 RESID 65 (N): N 126.978 126.978 120.728 6.250 RESID 65 (N): CA 47.753 47.753 51.553 -3.800 RESID 65 (N): H 9.426 9.426 8.392 1.034 RESID 67 (L): N 117.937 117.937 119.495 -1.558 RESID 67 (L): C 172.580 172.580 178.610 -6.030 RESID 67 (L): CA 50.911 50.911 57.250 -6.339 RESID 67 (L): H 7.720 7.720 9.123 -1.403 RESID 68 (S): N 110.842 110.842 114.210 -3.368 RESID 68 (S): CA 55.953 55.953 61.049 -5.096 RESID 68 (S): H 7.428 7.428 7.756 -0.328 RESID 69 (R): N 120.782 120.782 121.109 -0.327 RESID 69 (R): C 173.381 173.381 177.819 -4.438 RESID 69 (R): CA 50.543 50.543 58.093 -7.550 RESID 69 (R): H 8.508 8.508 7.350 1.158 RESID 70 (K): N 118.055 118.055 116.295 1.760 RESID 70 (K): C 169.994 169.994 177.544 -7.550 RESID 70 (K): CA 52.596 52.596 58.356 -5.761 RESID 70 (K): H 8.745 8.745 7.459 1.286 RESID 71 (H): N 111.871 111.871 115.079 -3.208 RESID 71 (H): C 171.534 171.534 174.916 -3.382 RESID 71 (H): CA 52.549 52.549 56.635 -4.085 RESID 71 (H): H 7.152 7.152 7.796 -0.644 RESID 72 (G): N 112.910 112.910 107.430 5.480 RESID 72 (G): C 168.634 168.634 172.737 -4.103 RESID 72 (G): CA 41.274 41.274 45.660 -4.386 RESID 72 (G): H 7.209 7.209 8.367 -1.158 RESID 73 (G): N 105.207 105.207 105.789 -0.582 RESID 73 (G): CA 41.221 41.221 43.588 -2.367 RESID 73 (G): H 8.789 8.789 7.510 1.279 RESID 74 (P): C 175.753 175.753 177.703 -1.950 RESID 75 (K): N 114.868 114.868 117.424 -2.556 RESID 75 (K): C 173.640 173.640 176.462 -2.822 RESID 75 (K): CA 51.103 51.103 58.528 -7.425 RESID 75 (K): H 8.651 8.651 8.206 0.445 RESID 76 (D): N 120.414 120.414 115.147 5.267 RESID 76 (D): C 172.557 172.557 174.602 -2.045 RESID 76 (D): CA 51.309 51.309 54.564 -3.255 RESID 76 (D): H 7.461 7.461 7.439 0.022 RESID 77 (E): N 120.820 120.820 121.081 -0.261 RESID 77 (E): C 174.101 174.101 174.500 -0.399 RESID 77 (E): CA 55.513 55.513 56.150 -0.637 RESID 77 (E): H 8.315 8.315 7.916 0.399 RESID 78 (E): N 119.251 119.251 124.019 -4.768 RESID 78 (E): C 168.285 168.285 176.133 -7.848 RESID 78 (E): CA 52.078 52.078 57.238 -5.160 RESID 78 (E): H 8.109 8.109 8.722 -0.613 RESID 79 (R): N 118.991 118.991 115.283 3.708 RESID 79 (R): C 172.123 172.123 177.115 -4.992 RESID 79 (R): CA 51.074 51.074 58.096 -7.022 RESID 79 (R): H 6.999 6.999 8.519 -1.520 RESID 80 (H): N 118.000 118.000 118.747 -0.747 RESID 80 (H): CA 49.953 49.953 57.870 -7.917 RESID 80 (H): H 8.355 8.355 8.328 0.027 RESID 81 (V): C 173.460 173.460 175.640 -2.180 RESID 82 (G): N 97.322 97.322 106.879 -9.557 RESID 82 (G): C 170.370 170.370 173.323 -2.953 RESID 82 (G): CA 42.688 42.688 46.057 -3.369 RESID 82 (G): H 8.487 8.487 7.698 0.789 RESID 83 (D): N 120.890 120.890 116.182 4.708 RESID 83 (D): C 168.737 168.737 173.809 -5.072 RESID 83 (D): CA 52.918 52.918 53.350 -0.432 RESID 83 (D): H 7.127 7.127 7.344 -0.217 RESID 84 (L): N 120.154 120.154 122.630 -2.476 RESID 84 (L): C 173.212 173.212 174.305 -1.093 RESID 84 (L): CA 50.433 50.433 54.654 -4.221 RESID 84 (L): H 7.128 7.128 8.209 -1.081 RESID 85 (G): N 106.867 106.867 111.407 -4.540 RESID 85 (G): C 167.654 167.654 172.184 -4.530 RESID 85 (G): CA 43.011 43.011 45.024 -2.013 RESID 85 (G): H 8.260 8.260 7.947 0.313 RESID 86 (N): N 117.454 117.454 121.660 -4.206 RESID 86 (N): C 173.942 173.942 173.886 0.056 RESID 86 (N): CA 49.266 49.266 52.805 -3.539 RESID 86 (N): H 8.041 8.041 8.366 -0.325 RESID 87 (V): N 113.370 113.370 117.846 -4.476 RESID 87 (V): C 171.526 171.526 173.734 -2.208 RESID 87 (V): CA 55.708 55.708 60.876 -5.168 RESID 87 (V): H 8.960 8.960 8.389 0.571 RESID 88 (T): N 117.939 117.939 123.268 -5.329 RESID 88 (T): C 170.367 170.367 172.768 -2.401 RESID 88 (T): CA 58.694 58.694 61.419 -2.725 RESID 88 (T): H 8.681 8.681 8.299 0.382 RESID 89 (A): N 128.674 128.674 129.412 -0.738 RESID 89 (A): C 174.480 174.480 176.258 -1.778 RESID 89 (A): CA 46.369 46.369 49.734 -3.365 RESID 89 (A): H 9.377 9.377 8.159 1.218 RESID 90 (D): N 124.235 124.235 121.190 3.045 RESID 90 (D): C 173.825 173.825 177.319 -3.494 RESID 90 (D): CA 49.347 49.347 52.558 -3.211 RESID 90 (D): H 8.455 8.455 8.523 -0.068 RESID 91 (K): N 114.942 114.942 118.681 -3.739 RESID 91 (K): C 174.101 174.101 176.174 -2.073 RESID 91 (K): CA 55.279 55.279 58.578 -3.299 RESID 91 (K): H 8.231 8.231 8.594 -0.363 RESID 92 (D): N 119.251 119.251 117.147 2.104 RESID 92 (D): C 173.020 173.020 176.790 -3.770 RESID 92 (D): CA 51.127 51.127 54.206 -3.079 RESID 92 (D): H 8.109 8.109 7.682 0.427 RESID 93 (G): N 110.868 110.868 108.944 1.924 RESID 93 (G): C 169.706 169.706 172.939 -3.233 RESID 93 (G): CA 43.763 43.763 45.565 -1.802 RESID 93 (G): H 8.405 8.405 8.286 0.119 RESID 94 (V): N 118.755 118.755 113.501 5.254 RESID 94 (V): C 173.510 173.510 173.613 -0.103 RESID 94 (V): CA 58.185 58.185 59.286 -1.101 RESID 94 (V): H 7.814 7.814 7.541 0.273 RESID 95 (A): N 131.313 131.313 127.200 4.113 RESID 95 (A): C 171.635 171.635 175.325 -3.690 RESID 95 (A): CA 46.914 46.914 50.524 -3.610 RESID 95 (A): H 9.763 9.763 9.074 0.689 RESID 96 (D): N 125.170 125.170 126.325 -1.155 RESID 96 (D): C 172.336 172.336 175.453 -3.117 RESID 96 (D): H 8.515 8.515 8.741 -0.226 RESID 97 (V): N 125.879 125.879 127.605 -1.726 RESID 97 (V): C 173.488 173.488 173.393 0.095 RESID 97 (V): CA 58.243 58.243 60.110 -1.867 RESID 97 (V): H 8.703 8.703 8.707 -0.004 RESID 98 (S): N 123.017 123.017 122.267 0.750 RESID 98 (S): C 169.715 169.715 173.141 -3.426 RESID 98 (S): CA 55.068 55.068 57.309 -2.241 RESID 98 (S): H 8.784 8.784 8.258 0.526 RESID 99 (I): N 125.807 125.807 119.301 6.506 RESID 99 (I): C 171.321 171.321 175.066 -3.745 RESID 99 (I): CA 57.155 57.155 59.588 -2.433 RESID 99 (I): H 9.411 9.411 7.589 1.822 RESID 100 (E): N 124.068 124.068 122.542 1.526 RESID 100 (E): C 172.098 172.098 174.769 -2.671 RESID 100 (E): CA 52.290 52.290 54.862 -2.572 RESID 100 (E): H 8.652 8.652 8.511 0.141 RESID 101 (D): N 126.109 126.109 123.065 3.044 RESID 101 (D): C 171.144 171.144 175.386 -4.242 RESID 101 (D): CA 51.419 51.419 52.537 -1.118 RESID 101 (D): H 9.317 9.317 8.392 0.925 RESID 102 (S): N 118.470 118.470 117.541 0.929 RESID 102 (S): C 171.596 171.596 176.078 -4.482 RESID 102 (S): CA 55.245 55.245 59.993 -4.748 RESID 102 (S): H 8.933 8.933 8.636 0.297 RESID 103 (V): N 123.179 123.179 122.495 0.684 RESID 103 (V): CA 61.450 61.450 64.112 -2.662 RESID 103 (V): H 8.148 8.148 8.627 -0.479 RESID 104 (I): C 169.576 169.576 176.809 -7.233 RESID 104 (I): CA 60.194 60.194 61.846 -1.652 RESID 105 (S): N 107.618 107.618 117.162 -9.544 RESID 105 (S): C 170.046 170.046 174.049 -4.003 RESID 105 (S): CA 52.550 52.550 56.958 -4.408 RESID 105 (S): H 6.988 6.988 7.449 -0.461 RESID 106 (L): N 120.137 120.137 125.160 -5.023 RESID 106 (L): H 8.313 8.313 7.639 0.674 RESID 107 (S): C 170.701 170.701 175.318 -4.617 RESID 107 (S): CA 54.540 54.540 59.447 -4.907 RESID 108 (G): N 107.603 107.603 112.842 -5.239 RESID 108 (G): C 173.128 173.128 174.670 -1.542 RESID 108 (G): CA 41.287 41.287 43.569 -2.282 RESID 108 (G): H 8.717 8.717 8.104 0.613 RESID 109 (D): N 120.664 120.664 120.548 0.116 RESID 109 (D): C 171.904 171.904 177.966 -6.062 RESID 109 (D): H 9.019 9.019 8.895 0.124 RESID 110 (H): N 116.324 116.324 117.603 -1.279 RESID 110 (H): H 9.283 9.283 7.968 1.315 RESID 111 (S): N 110.225 110.225 113.330 -3.105 RESID 111 (S): CA 54.681 54.681 59.184 -4.503 RESID 111 (S): H 7.156 7.156 8.131 -0.975 RESID 112 (I): N 117.053 117.053 122.546 -5.493 RESID 112 (I): C 171.419 171.419 175.906 -4.487 RESID 112 (I): CA 57.239 57.239 61.061 -3.822 RESID 112 (I): H 7.837 7.837 8.450 -0.613 RESID 113 (I): N 121.032 121.032 114.867 6.165 RESID 113 (I): C 173.604 173.604 176.116 -2.512 RESID 113 (I): CA 58.318 58.318 59.864 -1.546 RESID 113 (I): H 7.592 7.592 6.917 0.675 RESID 114 (G): N 112.661 112.661 107.845 4.816 RESID 114 (G): C 169.739 169.739 173.766 -4.027 RESID 114 (G): CA 41.910 41.910 44.288 -2.378 RESID 114 (G): H 9.575 9.575 8.625 0.950 RESID 115 (R): N 118.398 118.398 122.356 -3.958 RESID 115 (R): C 171.079 171.079 176.341 -5.262 RESID 115 (R): CA 51.663 51.663 53.737 -2.074 RESID 115 (R): H 7.464 7.464 7.911 -0.447 RESID 116 (T): N 112.218 112.218 118.899 -6.681 RESID 116 (T): C 169.821 169.821 175.389 -5.568 RESID 116 (T): CA 59.633 59.633 63.190 -3.557 RESID 116 (T): H 6.677 6.677 8.321 -1.644 RESID 117 (L): N 129.477 129.477 124.661 4.816 RESID 117 (L): C 171.126 171.126 175.257 -4.131 RESID 117 (L): CA 50.415 50.415 54.274 -3.859 RESID 117 (L): H 8.799 8.799 8.413 0.386 RESID 118 (V): N 125.091 125.091 123.760 1.331 RESID 118 (V): C 170.267 170.267 175.736 -5.469 RESID 118 (V): CA 58.139 58.139 61.271 -3.132 RESID 118 (V): H 8.906 8.906 8.784 0.122 RESID 119 (V): N 120.716 120.716 124.109 -3.393 RESID 119 (V): C 171.175 171.175 174.250 -3.075 RESID 119 (V): CA 55.271 55.271 59.129 -3.858 RESID 119 (V): H 7.982 7.982 8.451 -0.469 RESID 120 (H): N 125.052 125.052 118.308 6.744 RESID 120 (H): C 172.599 172.599 173.739 -1.140 RESID 120 (H): CA 53.394 53.394 55.245 -1.851 RESID 120 (H): H 8.935 8.935 8.289 0.646 RESID 121 (E): N 121.453 121.453 123.324 -1.871 RESID 121 (E): C 172.304 172.304 175.044 -2.740 RESID 121 (E): CA 56.090 56.090 56.632 -0.542 RESID 121 (E): H 9.178 9.178 8.463 0.715 RESID 122 (K): N 115.248 115.248 117.993 -2.745 RESID 122 (K): C 171.523 171.523 174.410 -2.887 RESID 122 (K): CA 50.619 50.619 54.674 -4.055 RESID 122 (K): H 8.478 8.478 7.808 0.670 RESID 123 (A): N 120.866 120.866 122.806 -1.940 RESID 123 (A): C 173.219 173.219 176.952 -3.733 RESID 123 (A): CA 48.850 48.850 52.299 -3.449 RESID 123 (A): H 7.796 7.796 8.452 -0.656 RESID 124 (D): N 121.799 121.799 124.227 -2.428 RESID 124 (D): C 174.458 174.458 175.170 -0.712 RESID 124 (D): CA 49.408 49.408 52.937 -3.529 RESID 124 (D): H 10.165 10.165 8.612 1.553 RESID 125 (D): N 129.369 129.369 120.997 8.372 RESID 125 (D): C 175.231 175.231 175.999 -0.768 RESID 125 (D): CA 50.939 50.939 54.207 -3.268 RESID 125 (D): H 10.055 10.055 7.642 2.413 RESID 126 (L): N 117.190 117.190 124.977 -7.787 RESID 126 (L): C 173.964 173.964 178.768 -4.804 RESID 126 (L): H 10.483 10.483 8.717 1.766 RESID 127 (G): N 103.809 103.809 104.013 -0.204 RESID 127 (G): CA 42.878 42.878 45.977 -3.099 RESID 127 (G): H 8.637 8.637 8.673 -0.036 RESID 128 (K): N 118.290 118.290 119.017 -0.727 RESID 128 (K): CA 51.740 51.740 54.888 -3.148 RESID 128 (K): H 7.158 7.158 7.109 0.049 RESID 129 (G): N 108.507 108.507 107.758 0.749 RESID 129 (G): C 171.524 171.524 174.463 -2.939 RESID 129 (G): CA 42.113 42.113 46.493 -4.380 RESID 129 (G): H 8.913 8.913 7.816 1.097 RESID 130 (G): N 108.537 108.537 107.615 0.922 RESID 130 (G): C 169.994 169.994 173.269 -3.275 RESID 130 (G): CA 42.419 42.419 44.767 -2.348 RESID 130 (G): H 8.723 8.723 7.975 0.748 RESID 131 (N): N 111.951 111.951 119.237 -7.286 RESID 131 (N): C 172.236 172.236 175.605 -3.369 RESID 131 (N): H 7.152 7.152 8.037 -0.885 RESID 132 (E): N 120.461 120.461 120.562 -0.101 RESID 132 (E): C 171.084 171.084 177.970 -6.886 RESID 132 (E): H 8.935 8.935 8.932 0.003 RESID 133 (E): N 120.137 120.137 117.973 2.164 RESID 133 (E): C 176.239 176.239 179.108 -2.869 RESID 133 (E): H 8.775 8.775 8.775 -0.000 RESID 134 (S): N 114.981 114.981 114.963 0.018 RESID 134 (S): CA 59.046 59.046 61.133 -2.087 RESID 134 (S): H 8.117 8.117 7.855 0.262 RESID 135 (T): N 102.263 102.263 117.357 -15.094 RESID 135 (T): C 172.804 172.804 175.373 -2.569 RESID 135 (T): CA 60.029 60.029 65.545 -5.516 RESID 135 (T): H 7.206 7.206 8.077 -0.871 RESID 136 (K): N 122.108 122.108 119.117 2.991 RESID 136 (K): H 7.884 7.884 7.415 0.469 RESID 137 (T): N 105.718 105.718 111.860 -6.142 RESID 137 (T): H 8.630 8.630 7.688 0.942 RESID 138 (G): N 111.372 111.372 111.704 -0.332 RESID 138 (G): CA 42.483 42.483 45.296 -2.813 RESID 138 (G): H 7.426 7.426 7.752 -0.326 RESID 139 (N): N 107.496 107.496 119.306 -11.810 RESID 139 (N): H 7.545 7.545 7.780 -0.235 RESID 140 (A): N 114.542 114.542 128.484 -13.942 RESID 140 (A): C 173.571 173.571 176.614 -3.043 RESID 140 (A): H 6.368 6.368 8.314 -1.946 RESID 141 (G): N 105.287 105.287 107.995 -2.708 RESID 141 (G): C 173.542 173.542 175.558 -2.016 RESID 141 (G): H 8.271 8.271 8.795 -0.524 RESID 142 (S): N 118.771 118.771 120.369 -1.598 RESID 142 (S): C 170.188 170.188 175.190 -5.002 RESID 142 (S): H 9.196 9.196 8.133 1.063 RESID 143 (R): N 120.189 120.189 115.769 4.420 RESID 143 (R): C 171.596 171.596 176.378 -4.782 RESID 143 (R): H 8.943 8.943 7.934 1.009 RESID 144 (L): N 122.907 122.907 122.411 0.496 RESID 144 (L): C 174.393 174.393 175.414 -1.021 RESID 144 (L): CA 53.375 53.375 56.719 -3.344 RESID 144 (L): H 8.395 8.395 7.923 0.472 RESID 145 (A): N 114.159 114.159 115.768 -1.609 RESID 145 (A): C 171.752 171.752 175.088 -3.336 RESID 145 (A): CA 48.129 48.129 51.303 -3.174 RESID 145 (A): H 7.356 7.356 7.593 -0.237 RESID 146 (C): N 110.738 110.738 121.195 -10.457 RESID 146 (C): C 170.087 170.087 174.577 -4.490 RESID 146 (C): CA 51.077 51.077 56.425 -5.348 RESID 146 (C): H 9.008 9.008 8.061 0.947 RESID 147 (G): N 106.461 106.461 107.514 -1.053 RESID 147 (G): C 167.909 167.909 172.402 -4.493 RESID 147 (G): CA 42.674 42.674 45.345 -2.671 RESID 147 (G): H 8.018 8.018 8.294 -0.276 RESID 148 (V): N 124.054 124.054 125.821 -1.767 RESID 148 (V): C 172.084 172.084 174.342 -2.258 RESID 148 (V): CA 59.635 59.635 62.402 -2.767 RESID 148 (V): H 8.434 8.434 7.951 0.483 RESID 149 (I): N 126.918 126.918 130.264 -3.346 RESID 149 (I): C 171.804 171.804 174.714 -2.910 RESID 149 (I): CA 59.184 59.184 58.558 0.626 RESID 149 (I): H 8.613 8.613 8.327 0.286 RESID 150 (G): N 116.493 116.493 112.597 3.896 RESID 150 (G): C 170.188 170.188 172.468 -2.280 RESID 150 (G): CA 40.120 40.120 44.157 -4.037 RESID 150 (G): H 9.283 9.283 9.218 0.065 RESID 151 (I): N 120.189 120.189 123.129 -2.940 RESID 151 (I): C 172.231 172.231 174.527 -2.296 RESID 151 (I): CA 60.372 60.372 62.058 -1.686 RESID 151 (I): H 8.943 8.943 8.394 0.549 RESID 152 (A): N 129.719 129.719 131.713 -1.994 RESID 152 (A): CA 46.772 46.772 50.881 -4.109 RESID 152 (A): H 8.170 8.170 7.912 0.258 N HA C CA CB H RESID 3 (K): 4.207 ----- -2.067 -4.031 ----- 1.323 RESID 4 (A): -0.106 ----- -3.121 -2.979 ----- 0.889 RESID 5 (V): 2.646 ----- -5.587 -3.661 ----- 0.395 RESID 6 (A): -5.213 ----- -4.068 -3.031 ----- 0.863 RESID 7 (V): -2.078 ----- -1.938 -3.723 ----- 1.115 RESID 8 (L): 4.393 ----- -2.604 -1.990 ----- 0.584 RESID 9 (K): 0.527 ----- -2.229 -4.304 ----- -0.618 RESID 10 (G): -0.243 ----- -3.509 -2.824 ----- 0.653 RESID 11 (D): -0.066 ----- -3.856 -4.557 ----- 0.494 RESID 12 (G): 1.118 ----- ----- -1.995 ----- 0.374 RESID 13 (P): ----- ----- -1.777 ----- ----- ----- RESID 14 (V): -4.736 ----- -1.988 -1.594 ----- -0.763 RESID 15 (Q): -2.932 ----- -3.665 -3.331 ----- -0.835 RESID 16 (G): -0.834 ----- -4.328 -1.569 ----- -0.164 RESID 17 (I): 3.528 ----- -3.062 -1.502 ----- 0.162 RESID 18 (I): -0.337 ----- -6.143 -5.751 ----- 0.454 RESID 19 (N): 1.176 ----- -4.044 -2.380 ----- 0.533 RESID 20 (F): -5.777 ----- -1.800 -5.088 ----- -0.234 RESID 21 (E): 0.156 ----- -4.518 -1.885 ----- 0.817 RESID 22 (Q): 6.060 ----- ----- -4.098 ----- 0.818 RESID 23 (K): 3.832 ----- ----- 2.807 ----- 0.653 RESID 24 (E): ----- ----- ----- -7.927 ----- ----- RESID 25 (S): ----- ----- ----- -1.298 ----- ----- RESID 27 (G): -1.833 ----- ----- -1.844 ----- 0.026 RESID 28 (P): ----- ----- -3.688 ----- ----- ----- RESID 29 (V): 3.983 ----- -3.442 -4.245 ----- 0.382 RESID 30 (K): -0.161 ----- -3.097 -3.475 ----- 0.468 RESID 31 (V): 0.577 ----- -2.037 -3.785 ----- 1.255 RESID 32 (W): -2.713 ----- -3.954 -3.194 ----- 0.649 RESID 33 (G): -4.823 ----- -3.578 -3.697 ----- -0.690 RESID 34 (S): -5.198 ----- -3.744 -3.467 ----- -0.304 RESID 35 (I): -3.165 ----- -5.678 -2.983 ----- -0.638 RESID 36 (K): -0.912 ----- -3.178 -3.844 ----- 0.083 RESID 37 (G): -4.813 ----- -1.205 -1.676 ----- -0.399 RESID 38 (L): 1.328 ----- -3.177 -4.002 ----- -0.078 RESID 39 (T): -4.089 ----- -0.725 -4.855 ----- 0.304 RESID 40 (E): -1.300 ----- -1.027 -1.206 ----- 0.855 RESID 41 (G): 7.337 ----- -3.580 -4.874 ----- 0.588 RESID 42 (L): -4.052 ----- -1.120 -2.323 ----- 0.110 RESID 43 (H): -0.335 ----- -2.672 -4.542 ----- 1.215 RESID 44 (G): -2.114 ----- -4.119 -0.775 ----- 0.550 RESID 45 (F): 0.177 ----- ----- -3.511 ----- -0.882 RESID 46 (H): -9.983 ----- -1.412 -5.064 ----- -0.058 RESID 47 (V): -1.828 ----- 0.131 -1.492 ----- 1.443 RESID 48 (H): 2.486 ----- -2.727 -2.255 ----- 2.373 RESID 49 (E): -1.640 ----- -4.162 2.444 ----- -0.453 RESID 50 (F): -8.299 ----- -0.556 -5.644 ----- -0.144 RESID 51 (G): 5.285 ----- -5.462 ----- ----- 1.693 RESID 52 (D): -10.421 ----- ----- -3.246 ----- -2.586 RESID 53 (N): 10.439 ----- ----- -5.316 ----- 1.108 RESID 54 (T): ----- ----- -6.005 ----- ----- ----- RESID 55 (A): 5.986 ----- -1.876 -4.971 ----- -0.027 RESID 56 (G): 0.829 ----- -1.355 -2.918 ----- -0.317 RESID 57 (C): -5.525 ----- 0.310 -7.700 ----- 0.452 RESID 58 (T): -0.339 ----- ----- -6.926 ----- 0.155 RESID 59 (S): ----- ----- -5.113 -6.558 ----- ----- RESID 60 (A): -1.023 ----- ----- -1.993 ----- -1.467 RESID 61 (G): -6.547 ----- ----- -1.956 ----- 0.243 RESID 62 (P): ----- ----- -3.288 ----- ----- ----- RESID 63 (H): -5.941 ----- ----- -3.220 ----- -0.938 RESID 64 (F): ----- ----- -1.814 ----- ----- ----- RESID 65 (N): 6.250 ----- ----- -3.800 ----- 1.034 RESID 67 (L): -1.558 ----- -6.030 -6.339 ----- -1.403 RESID 68 (S): -3.368 ----- ----- -5.096 ----- -0.328 RESID 69 (R): -0.327 ----- -4.438 -7.550 ----- 1.158 RESID 70 (K): 1.760 ----- -7.550 -5.761 ----- 1.286 RESID 71 (H): -3.208 ----- -3.382 -4.085 ----- -0.644 RESID 72 (G): 5.480 ----- -4.103 -4.386 ----- -1.158 RESID 73 (G): -0.582 ----- ----- -2.367 ----- 1.279 RESID 74 (P): ----- ----- -1.950 ----- ----- ----- RESID 75 (K): -2.556 ----- -2.822 -7.425 ----- 0.445 RESID 76 (D): 5.267 ----- -2.045 -3.255 ----- 0.022 RESID 77 (E): -0.261 ----- -0.399 -0.637 ----- 0.399 RESID 78 (E): -4.768 ----- -7.848 -5.160 ----- -0.613 RESID 79 (R): 3.708 ----- -4.992 -7.022 ----- -1.520 RESID 80 (H): -0.747 ----- ----- -7.917 ----- 0.027 RESID 81 (V): ----- ----- -2.180 ----- ----- ----- RESID 82 (G): -9.557 ----- -2.953 -3.369 ----- 0.789 RESID 83 (D): 4.708 ----- -5.072 -0.432 ----- -0.217 RESID 84 (L): -2.476 ----- -1.093 -4.221 ----- -1.081 RESID 85 (G): -4.540 ----- -4.530 -2.013 ----- 0.313 RESID 86 (N): -4.206 ----- 0.056 -3.539 ----- -0.325 RESID 87 (V): -4.476 ----- -2.208 -5.168 ----- 0.571 RESID 88 (T): -5.329 ----- -2.401 -2.725 ----- 0.382 RESID 89 (A): -0.738 ----- -1.778 -3.365 ----- 1.218 RESID 90 (D): 3.045 ----- -3.494 -3.211 ----- -0.068 RESID 91 (K): -3.739 ----- -2.073 -3.299 ----- -0.363 RESID 92 (D): 2.104 ----- -3.770 -3.079 ----- 0.427 RESID 93 (G): 1.924 ----- -3.233 -1.802 ----- 0.119 RESID 94 (V): 5.254 ----- -0.103 -1.101 ----- 0.273 RESID 95 (A): 4.113 ----- -3.690 -3.610 ----- 0.689 RESID 96 (D): -1.155 ----- -3.117 ----- ----- -0.226 RESID 97 (V): -1.726 ----- 0.095 -1.867 ----- -0.004 RESID 98 (S): 0.750 ----- -3.426 -2.241 ----- 0.526 RESID 99 (I): 6.506 ----- -3.745 -2.433 ----- 1.822 RESID 100 (E): 1.526 ----- -2.671 -2.572 ----- 0.141 RESID 101 (D): 3.044 ----- -4.242 -1.118 ----- 0.925 RESID 102 (S): 0.929 ----- -4.482 -4.748 ----- 0.297 RESID 103 (V): 0.684 ----- ----- -2.662 ----- -0.479 RESID 104 (I): ----- ----- -7.233 -1.652 ----- ----- RESID 105 (S): -9.544 ----- -4.003 -4.408 ----- -0.461 RESID 106 (L): -5.023 ----- ----- ----- ----- 0.674 RESID 107 (S): ----- ----- -4.617 -4.907 ----- ----- RESID 108 (G): -5.239 ----- -1.542 -2.282 ----- 0.613 RESID 109 (D): 0.116 ----- -6.062 ----- ----- 0.124 RESID 110 (H): -1.279 ----- ----- ----- ----- 1.315 RESID 111 (S): -3.105 ----- ----- -4.503 ----- -0.975 RESID 112 (I): -5.493 ----- -4.487 -3.822 ----- -0.613 RESID 113 (I): 6.165 ----- -2.512 -1.546 ----- 0.675 RESID 114 (G): 4.816 ----- -4.027 -2.378 ----- 0.950 RESID 115 (R): -3.958 ----- -5.262 -2.074 ----- -0.447 RESID 116 (T): -6.681 ----- -5.568 -3.557 ----- -1.644 RESID 117 (L): 4.816 ----- -4.131 -3.859 ----- 0.386 RESID 118 (V): 1.331 ----- -5.469 -3.132 ----- 0.122 RESID 119 (V): -3.393 ----- -3.075 -3.858 ----- -0.469 RESID 120 (H): 6.744 ----- -1.140 -1.851 ----- 0.646 RESID 121 (E): -1.871 ----- -2.740 -0.542 ----- 0.715 RESID 122 (K): -2.745 ----- -2.887 -4.055 ----- 0.670 RESID 123 (A): -1.940 ----- -3.733 -3.449 ----- -0.656 RESID 124 (D): -2.428 ----- -0.712 -3.529 ----- 1.553 RESID 125 (D): 8.372 ----- -0.768 -3.268 ----- 2.413 RESID 126 (L): -7.787 ----- -4.804 ----- ----- 1.766 RESID 127 (G): -0.204 ----- ----- -3.099 ----- -0.036 RESID 128 (K): -0.727 ----- ----- -3.148 ----- 0.049 RESID 129 (G): 0.749 ----- -2.939 -4.380 ----- 1.097 RESID 130 (G): 0.922 ----- -3.275 -2.348 ----- 0.748 RESID 131 (N): -7.286 ----- -3.369 ----- ----- -0.885 RESID 132 (E): -0.101 ----- -6.886 ----- ----- 0.003 RESID 133 (E): 2.164 ----- -2.869 ----- ----- -0.000 RESID 134 (S): 0.018 ----- ----- -2.087 ----- 0.262 RESID 135 (T): -15.094 ----- -2.569 -5.516 ----- -0.871 RESID 136 (K): 2.991 ----- ----- ----- ----- 0.469 RESID 137 (T): -6.142 ----- ----- ----- ----- 0.942 RESID 138 (G): -0.332 ----- ----- -2.813 ----- -0.326 RESID 139 (N): -11.810 ----- ----- ----- ----- -0.235 RESID 140 (A): -13.942 ----- -3.043 ----- ----- -1.946 RESID 141 (G): -2.708 ----- -2.016 ----- ----- -0.524 RESID 142 (S): -1.598 ----- -5.002 ----- ----- 1.063 RESID 143 (R): 4.420 ----- -4.782 ----- ----- 1.009 RESID 144 (L): 0.496 ----- -1.021 -3.344 ----- 0.472 RESID 145 (A): -1.609 ----- -3.336 -3.174 ----- -0.237 RESID 146 (C): -10.457 ----- -4.490 -5.348 ----- 0.947 RESID 147 (G): -1.053 ----- -4.493 -2.671 ----- -0.276 RESID 148 (V): -1.767 ----- -2.258 -2.767 ----- 0.483 RESID 149 (I): -3.346 ----- -2.910 0.626 ----- 0.286 RESID 150 (G): 3.896 ----- -2.280 -4.037 ----- 0.065 RESID 151 (I): -2.940 ----- -2.296 -1.686 ----- 0.549 RESID 152 (A): -1.994 ----- ----- -4.109 ----- 0.258 DATA CS_STAT_INFO N RMS: 4.610 ppm Count: 136 Average Difference: 1.008 +/- 4.515 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.635 ppm Count: 120 Average Difference: 3.231 +/- 1.673 ppm DATA CS_STAT_INFO CA RMS: 3.816 ppm Count: 125 Average Difference: 3.358 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.841 ppm Count: 136 Average Difference: -0.213 +/- 0.817 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.414 -4.275 RESID 3 (K): N 123.998 123.998 118.870 5.128 RESID 3 (K): C 171.607 171.607 174.414 -2.807 RESID 3 (K): CA 51.178 51.178 55.174 -3.996 RESID 3 (K): H 8.666 8.666 7.714 0.952 RESID 4 (A): N 123.295 123.295 121.442 1.853 RESID 4 (A): C 172.145 172.145 175.027 -2.882 RESID 4 (A): CA 47.504 47.504 50.544 -3.040 RESID 4 (A): H 9.116 9.116 8.041 1.075 RESID 5 (V): N 121.466 121.466 115.639 5.827 RESID 5 (V): C 167.836 167.836 174.039 -6.203 RESID 5 (V): CA 56.875 56.875 59.087 -2.212 RESID 5 (V): H 9.545 9.545 8.702 0.843 RESID 6 (A): N 125.984 125.984 124.474 1.510 RESID 6 (A): C 171.607 171.607 176.049 -4.442 RESID 6 (A): CA 47.471 47.471 50.402 -2.931 RESID 6 (A): H 9.177 9.177 8.350 0.827 RESID 7 (V): N 123.600 123.600 125.127 -1.527 RESID 7 (V): C 172.244 172.244 174.823 -2.579 RESID 7 (V): CA 58.476 58.476 61.982 -3.506 RESID 7 (V): H 9.116 9.116 8.163 0.953 RESID 8 (L): N 126.455 126.455 123.764 2.691 RESID 8 (L): C 172.557 172.557 175.207 -2.650 RESID 8 (L): CA 51.052 51.052 52.998 -1.946 RESID 8 (L): H 8.916 8.916 8.371 0.545 RESID 9 (K): N 120.820 120.820 120.773 0.047 RESID 9 (K): C 172.509 172.509 175.178 -2.669 RESID 9 (K): CA 51.897 51.897 54.701 -2.804 RESID 9 (K): H 8.315 8.315 8.243 0.072 RESID 10 (G): N 111.249 111.249 111.645 -0.396 RESID 10 (G): C 169.847 169.847 173.433 -3.586 RESID 10 (G): CA 42.275 42.275 45.259 -2.984 RESID 10 (G): H 8.968 8.968 7.985 0.983 RESID 11 (D): N 120.904 120.904 121.425 -0.521 RESID 11 (D): C 173.132 173.132 177.207 -4.075 RESID 11 (D): CA 51.317 51.317 55.292 -3.975 RESID 11 (D): H 8.745 8.745 8.219 0.526 RESID 12 (G): N 109.862 109.862 108.181 1.681 RESID 12 (G): CA 41.200 41.200 43.582 -2.382 RESID 12 (G): H 7.985 7.985 7.662 0.323 RESID 13 (P): C 173.640 173.640 176.307 -2.667 RESID 14 (V): N 120.414 120.414 117.545 2.869 RESID 14 (V): C 172.804 172.804 174.404 -1.600 RESID 14 (V): CA 59.884 59.884 59.823 0.061 RESID 14 (V): H 7.476 7.476 7.869 -0.393 RESID 15 (Q): N 122.664 122.664 123.891 -1.227 RESID 15 (Q): C 171.168 171.168 175.113 -3.945 RESID 15 (Q): CA 50.679 50.679 54.373 -3.694 RESID 15 (Q): H 7.938 7.938 8.250 -0.312 RESID 16 (G): N 107.018 107.018 108.333 -1.315 RESID 16 (G): C 167.726 167.726 171.752 -4.026 RESID 16 (G): CA 43.625 43.625 45.224 -1.599 RESID 16 (G): H 8.288 8.288 8.390 -0.102 RESID 17 (I): N 120.248 120.248 114.268 5.980 RESID 17 (I): C 171.194 171.194 173.507 -2.313 RESID 17 (I): CA 58.497 58.497 59.488 -0.991 RESID 17 (I): H 7.948 7.948 8.421 -0.473 RESID 18 (I): N 125.851 125.851 123.378 2.473 RESID 18 (I): C 168.889 168.889 174.584 -5.695 RESID 18 (I): CA 53.431 53.431 59.875 -6.444 RESID 18 (I): H 8.725 8.725 8.505 0.220 RESID 19 (N): N 123.256 123.256 125.100 -1.844 RESID 19 (N): C 168.903 168.903 174.258 -5.355 RESID 19 (N): CA 49.088 49.088 51.003 -1.915 RESID 19 (N): H 8.727 8.727 8.584 0.143 RESID 20 (F): N 113.849 113.849 118.767 -4.918 RESID 20 (F): C 173.219 173.219 174.334 -1.115 RESID 20 (F): CA 52.058 52.058 55.570 -3.512 RESID 20 (F): H 8.399 8.399 8.201 0.198 RESID 21 (E): N 121.454 121.454 121.385 0.069 RESID 21 (E): C 170.280 170.280 175.185 -4.905 RESID 21 (E): CA 53.044 53.044 55.348 -2.304 RESID 21 (E): H 9.526 9.526 8.834 0.692 RESID 22 (Q): N 130.340 130.340 122.156 8.184 RESID 22 (Q): CA 51.180 51.180 55.265 -4.085 RESID 22 (Q): H 9.305 9.305 8.514 0.791 RESID 23 (K): N 128.657 128.657 120.813 7.844 RESID 23 (K): CA 57.241 57.241 57.722 -0.481 RESID 23 (K): H 9.088 9.088 8.297 0.791 RESID 24 (E): CA 51.392 51.392 57.944 -6.552 RESID 25 (S): CA 58.078 58.078 59.389 -1.311 RESID 27 (G): N 108.125 108.125 109.736 -1.611 RESID 27 (G): CA 42.925 42.925 44.719 -1.794 RESID 27 (G): H 8.032 8.032 8.413 -0.381 RESID 28 (P): C 173.128 173.128 176.301 -3.173 RESID 29 (V): N 121.267 121.267 120.350 0.917 RESID 29 (V): C 172.198 172.198 175.523 -3.325 RESID 29 (V): CA 57.720 57.720 60.778 -3.058 RESID 29 (V): H 9.089 9.089 8.282 0.807 RESID 30 (K): N 127.589 127.589 128.591 -1.002 RESID 30 (K): C 172.098 172.098 175.554 -3.456 RESID 30 (K): CA 52.642 52.642 55.468 -2.826 RESID 30 (K): H 9.200 9.200 7.919 1.281 RESID 31 (V): N 126.037 126.037 117.593 8.444 RESID 31 (V): C 172.244 172.244 174.446 -2.202 RESID 31 (V): CA 57.139 57.139 59.770 -2.631 RESID 31 (V): H 9.282 9.282 7.989 1.293 RESID 32 (W): N 125.414 125.414 125.591 -0.177 RESID 32 (W): C 170.156 170.156 174.045 -3.889 RESID 32 (W): CA 53.137 53.137 56.515 -3.378 RESID 32 (W): H 8.983 8.983 8.397 0.586 RESID 33 (G): N 107.848 107.848 112.647 -4.799 RESID 33 (G): C 168.400 168.400 171.807 -3.407 RESID 33 (G): CA 41.567 41.567 44.704 -3.137 RESID 33 (G): H 8.360 8.360 7.780 0.580 RESID 34 (S): N 114.377 114.377 118.022 -3.645 RESID 34 (S): C 169.618 169.618 173.394 -3.776 RESID 34 (S): CA 53.875 53.875 56.546 -2.671 RESID 34 (S): H 7.838 7.838 8.240 -0.402 RESID 35 (I): N 123.149 123.149 117.306 5.843 RESID 35 (I): C 169.713 169.713 174.071 -4.358 RESID 35 (I): CA 56.769 56.769 59.614 -2.845 RESID 35 (I): H 8.496 8.496 8.093 0.403 RESID 36 (K): N 123.803 123.803 124.503 -0.700 RESID 36 (K): C 172.260 172.260 175.378 -3.118 RESID 36 (K): CA 51.150 51.150 54.169 -3.019 RESID 36 (K): H 9.091 9.091 8.909 0.182 RESID 37 (G): N 105.495 105.495 109.574 -4.079 RESID 37 (G): C 171.641 171.641 172.386 -0.745 RESID 37 (G): CA 42.361 42.361 43.885 -1.524 RESID 37 (G): H 8.237 8.237 8.118 0.119 RESID 38 (L): N 120.966 120.966 118.679 2.287 RESID 38 (L): C 174.112 174.112 177.689 -3.577 RESID 38 (L): CA 50.471 50.471 54.878 -4.407 RESID 38 (L): H 8.156 8.156 8.501 -0.345 RESID 39 (T): N 110.363 110.363 115.890 -5.527 RESID 39 (T): C 173.102 173.102 173.838 -0.736 RESID 39 (T): CA 58.194 58.194 63.979 -5.785 RESID 39 (T): H 8.660 8.660 8.349 0.311 RESID 40 (E): N 125.818 125.818 126.525 -0.707 RESID 40 (E): C 173.134 173.134 174.025 -0.891 RESID 40 (E): CA 54.356 54.356 55.924 -1.568 RESID 40 (E): H 8.804 8.804 7.975 0.829 RESID 41 (G): N 113.875 113.875 111.953 1.922 RESID 41 (G): C 170.046 170.046 173.285 -3.239 RESID 41 (G): CA 40.054 40.054 44.992 -4.938 RESID 41 (G): H 8.763 8.763 8.321 0.442 RESID 42 (L): N 120.137 120.137 125.548 -5.411 RESID 42 (L): C 174.218 174.218 176.520 -2.302 RESID 42 (L): CA 52.155 52.155 55.511 -3.356 RESID 42 (L): H 8.313 8.313 8.495 -0.182 RESID 43 (H): N 114.385 114.385 109.817 4.568 RESID 43 (H): C 171.504 171.504 173.984 -2.480 RESID 43 (H): CA 50.985 50.985 55.105 -4.120 RESID 43 (H): H 8.712 8.712 7.482 1.230 RESID 44 (G): N 108.872 108.872 109.871 -0.999 RESID 44 (G): C 168.656 168.656 172.591 -3.935 RESID 44 (G): CA 44.195 44.195 45.610 -1.415 RESID 44 (G): H 8.875 8.875 7.986 0.889 RESID 45 (F): N 126.439 126.439 123.538 2.901 RESID 45 (F): CA 53.098 53.098 57.100 -4.002 RESID 45 (F): H 8.111 8.111 8.132 -0.021 RESID 46 (H): N 115.353 115.353 123.859 -8.506 RESID 46 (H): C 172.415 172.415 173.490 -1.075 RESID 46 (H): CA 49.206 49.206 55.712 -6.506 RESID 46 (H): H 8.107 8.107 9.201 -1.094 RESID 47 (V): N 120.548 120.548 123.582 -3.034 RESID 47 (V): C 173.900 173.900 174.780 -0.880 RESID 47 (V): CA 58.792 58.792 62.807 -4.015 RESID 47 (V): H 9.366 9.366 7.991 1.375 RESID 48 (H): N 129.236 129.236 123.397 5.839 RESID 48 (H): C 171.084 171.084 174.085 -3.001 RESID 48 (H): CA 52.756 52.756 54.318 -1.562 RESID 48 (H): H 10.210 10.210 8.083 2.127 RESID 49 (E): N 118.119 118.119 125.553 -7.434 RESID 49 (E): C 171.635 171.635 175.507 -3.872 RESID 49 (E): CA 57.759 57.759 55.781 1.978 RESID 49 (E): H 8.492 8.492 7.464 1.028 RESID 50 (F): N 110.329 110.329 123.349 -13.020 RESID 50 (F): C 175.252 175.252 173.826 1.426 RESID 50 (F): CA 52.900 52.900 58.606 -5.706 RESID 50 (F): H 8.580 8.580 8.598 -0.018 RESID 51 (G): N 119.251 119.251 113.281 5.970 RESID 51 (G): C 168.248 168.248 172.954 -4.706 RESID 51 (G): H 10.208 10.208 7.880 2.328 RESID 52 (D): N 114.958 114.958 119.225 -4.267 RESID 52 (D): CA 48.891 48.891 54.139 -5.248 RESID 52 (D): H 5.834 5.834 8.462 -2.628 RESID 53 (N): N 128.224 128.224 120.595 7.629 RESID 53 (N): CA 48.233 48.233 52.186 -3.953 RESID 53 (N): H 9.360 9.360 8.065 1.295 RESID 54 (T): C 168.656 168.656 174.724 -6.068 RESID 55 (A): N 126.661 126.661 119.514 7.147 RESID 55 (A): C 174.185 174.185 176.306 -2.121 RESID 55 (A): CA 46.155 46.155 50.742 -4.587 RESID 55 (A): H 8.390 8.390 8.085 0.305 RESID 56 (G): N 107.903 107.903 106.040 1.863 RESID 56 (G): C 171.578 171.578 172.682 -1.104 RESID 56 (G): CA 42.580 42.580 45.717 -3.137 RESID 56 (G): H 7.282 7.282 7.520 -0.238 RESID 57 (C): N 117.952 117.952 123.671 -5.719 RESID 57 (C): C 175.209 175.209 175.615 -0.406 RESID 57 (C): CA 49.088 49.088 57.686 -8.598 RESID 57 (C): H 8.900 8.900 8.659 0.241 RESID 58 (T): N 119.852 119.852 121.157 -1.305 RESID 58 (T): CA 58.239 58.239 65.420 -7.181 RESID 58 (T): H 8.505 8.505 9.137 -0.632 RESID 59 (S): C 170.763 170.763 174.988 -4.225 RESID 59 (S): CA 55.609 55.609 61.346 -5.737 RESID 60 (A): N 119.753 119.753 121.709 -1.956 RESID 60 (A): CA 49.940 49.940 53.031 -3.091 RESID 60 (A): H 6.898 6.898 7.755 -0.857 RESID 61 (G): N 101.351 101.351 108.259 -6.908 RESID 61 (G): CA 42.805 42.805 47.478 -4.673 RESID 61 (G): H 7.730 7.730 8.679 -0.949 RESID 62 (P): C 172.276 172.276 176.007 -3.731 RESID 63 (H): N 115.023 115.023 110.200 4.823 RESID 63 (H): CA 52.119 52.119 56.669 -4.550 RESID 63 (H): H 7.474 7.474 7.396 0.078 RESID 64 (F): C 171.731 171.731 173.459 -1.728 RESID 65 (N): N 126.978 126.978 126.170 0.808 RESID 65 (N): CA 47.753 47.753 49.189 -1.436 RESID 65 (N): H 9.426 9.426 8.089 1.337 RESID 67 (L): N 117.937 117.937 116.725 1.212 RESID 67 (L): C 172.580 172.580 178.796 -6.216 RESID 67 (L): CA 50.911 50.911 55.111 -4.200 RESID 67 (L): H 7.720 7.720 7.495 0.225 RESID 68 (S): N 110.842 110.842 116.470 -5.628 RESID 68 (S): CA 55.953 55.953 59.215 -3.262 RESID 68 (S): H 7.428 7.428 8.046 -0.618 RESID 69 (R): N 120.782 120.782 121.549 -0.767 RESID 69 (R): C 173.381 173.381 177.072 -3.691 RESID 69 (R): CA 50.543 50.543 56.076 -5.533 RESID 69 (R): H 8.508 8.508 8.154 0.354 RESID 70 (K): N 118.055 118.055 119.394 -1.339 RESID 70 (K): C 169.994 169.994 177.059 -7.065 RESID 70 (K): CA 52.596 52.596 56.603 -4.008 RESID 70 (K): H 8.745 8.745 7.833 0.912 RESID 71 (H): N 111.871 111.871 117.103 -5.232 RESID 71 (H): C 171.534 171.534 173.908 -2.374 RESID 71 (H): CA 52.549 52.549 57.302 -4.753 RESID 71 (H): H 7.152 7.152 8.388 -1.236 RESID 72 (G): N 112.910 112.910 104.943 7.967 RESID 72 (G): C 168.634 168.634 172.561 -3.927 RESID 72 (G): CA 41.274 41.274 45.042 -3.768 RESID 72 (G): H 7.209 7.209 7.939 -0.730 RESID 73 (G): N 105.207 105.207 110.340 -5.133 RESID 73 (G): CA 41.221 41.221 44.198 -2.977 RESID 73 (G): H 8.789 8.789 8.286 0.503 RESID 74 (P): C 175.753 175.753 176.275 -0.522 RESID 75 (K): N 114.868 114.868 115.271 -0.403 RESID 75 (K): C 173.640 173.640 175.237 -1.597 RESID 75 (K): CA 51.103 51.103 55.626 -4.523 RESID 75 (K): H 8.651 8.651 7.882 0.769 RESID 76 (D): N 120.414 120.414 119.597 0.817 RESID 76 (D): C 172.557 172.557 174.916 -2.359 RESID 76 (D): CA 51.309 51.309 54.914 -3.605 RESID 76 (D): H 7.461 7.461 8.052 -0.591 RESID 77 (E): N 120.820 120.820 118.696 2.124 RESID 77 (E): C 174.101 174.101 174.710 -0.609 RESID 77 (E): CA 55.513 55.513 57.531 -2.018 RESID 77 (E): H 8.315 8.315 7.946 0.369 RESID 78 (E): N 119.251 119.251 126.028 -6.777 RESID 78 (E): C 168.285 168.285 176.467 -8.182 RESID 78 (E): CA 52.078 52.078 57.288 -5.210 RESID 78 (E): H 8.109 8.109 7.988 0.121 RESID 79 (R): N 118.991 118.991 117.306 1.685 RESID 79 (R): C 172.123 172.123 175.661 -3.538 RESID 79 (R): CA 51.074 51.074 55.171 -4.097 RESID 79 (R): H 6.999 6.999 8.410 -1.411 RESID 80 (H): N 118.000 118.000 113.112 4.888 RESID 80 (H): CA 49.953 49.953 57.011 -7.058 RESID 80 (H): H 8.355 8.355 7.663 0.692 RESID 81 (V): C 173.460 173.460 176.469 -3.009 RESID 82 (G): N 97.322 97.322 110.843 -13.521 RESID 82 (G): C 170.370 170.370 173.104 -2.734 RESID 82 (G): CA 42.688 42.688 45.195 -2.507 RESID 82 (G): H 8.487 8.487 8.888 -0.401 RESID 83 (D): N 120.890 120.890 122.925 -2.035 RESID 83 (D): C 168.737 168.737 173.831 -5.094 RESID 83 (D): CA 52.918 52.918 53.589 -0.671 RESID 83 (D): H 7.127 7.127 7.841 -0.714 RESID 84 (L): N 120.154 120.154 119.705 0.449 RESID 84 (L): C 173.212 173.212 174.846 -1.634 RESID 84 (L): CA 50.433 50.433 53.641 -3.208 RESID 84 (L): H 7.128 7.128 8.194 -1.066 RESID 85 (G): N 106.867 106.867 109.408 -2.541 RESID 85 (G): C 167.654 167.654 172.626 -4.972 RESID 85 (G): CA 43.011 43.011 44.742 -1.731 RESID 85 (G): H 8.260 8.260 8.393 -0.133 RESID 86 (N): N 117.454 117.454 117.962 -0.508 RESID 86 (N): C 173.942 173.942 173.958 -0.016 RESID 86 (N): CA 49.266 49.266 52.042 -2.776 RESID 86 (N): H 8.041 8.041 8.445 -0.404 RESID 87 (V): N 113.370 113.370 114.730 -1.360 RESID 87 (V): C 171.526 171.526 174.719 -3.193 RESID 87 (V): CA 55.708 55.708 60.704 -4.996 RESID 87 (V): H 8.960 8.960 8.162 0.798 RESID 88 (T): N 117.939 117.939 121.030 -3.091 RESID 88 (T): C 170.367 170.367 173.445 -3.078 RESID 88 (T): CA 58.694 58.694 60.387 -1.693 RESID 88 (T): H 8.681 8.681 8.429 0.252 RESID 89 (A): N 128.674 128.674 130.311 -1.637 RESID 89 (A): C 174.480 174.480 175.633 -1.153 RESID 89 (A): CA 46.369 46.369 51.095 -4.726 RESID 89 (A): H 9.377 9.377 8.082 1.295 RESID 90 (D): N 124.235 124.235 119.674 4.561 RESID 90 (D): C 173.825 173.825 177.736 -3.911 RESID 90 (D): CA 49.347 49.347 52.924 -3.577 RESID 90 (D): H 8.455 8.455 8.177 0.278 RESID 91 (K): N 114.942 114.942 118.409 -3.467 RESID 91 (K): C 174.101 174.101 176.561 -2.460 RESID 91 (K): CA 55.279 55.279 59.013 -3.734 RESID 91 (K): H 8.231 8.231 8.478 -0.247 RESID 92 (D): N 119.251 119.251 115.556 3.695 RESID 92 (D): C 173.020 173.020 176.087 -3.067 RESID 92 (D): CA 51.127 51.127 52.630 -1.503 RESID 92 (D): H 8.109 8.109 8.049 0.060 RESID 93 (G): N 110.868 110.868 108.407 2.461 RESID 93 (G): C 169.706 169.706 173.037 -3.331 RESID 93 (G): CA 43.763 43.763 45.399 -1.636 RESID 93 (G): H 8.405 8.405 8.076 0.329 RESID 94 (V): N 118.755 118.755 112.300 6.455 RESID 94 (V): C 173.510 173.510 174.246 -0.736 RESID 94 (V): CA 58.185 58.185 60.598 -2.413 RESID 94 (V): H 7.814 7.814 8.129 -0.315 RESID 95 (A): N 131.313 131.313 129.538 1.775 RESID 95 (A): C 171.635 171.635 176.712 -5.077 RESID 95 (A): CA 46.914 46.914 50.477 -3.563 RESID 95 (A): H 9.763 9.763 8.720 1.043 RESID 96 (D): N 125.170 125.170 125.573 -0.403 RESID 96 (D): C 172.336 172.336 175.898 -3.562 RESID 96 (D): H 8.515 8.515 8.351 0.164 RESID 97 (V): N 125.879 125.879 124.861 1.018 RESID 97 (V): C 173.488 173.488 174.179 -0.691 RESID 97 (V): CA 58.243 58.243 61.901 -3.659 RESID 97 (V): H 8.703 8.703 8.135 0.568 RESID 98 (S): N 123.017 123.017 123.782 -0.765 RESID 98 (S): C 169.715 169.715 173.274 -3.559 RESID 98 (S): CA 55.068 55.068 57.958 -2.890 RESID 98 (S): H 8.784 8.784 7.973 0.811 RESID 99 (I): N 125.807 125.807 123.954 1.853 RESID 99 (I): C 171.321 171.321 174.996 -3.675 RESID 99 (I): CA 57.155 57.155 61.037 -3.882 RESID 99 (I): H 9.411 9.411 8.070 1.341 RESID 100 (E): N 124.068 124.068 126.996 -2.928 RESID 100 (E): C 172.098 172.098 175.145 -3.047 RESID 100 (E): CA 52.290 52.290 56.140 -3.850 RESID 100 (E): H 8.652 8.652 8.611 0.041 RESID 101 (D): N 126.109 126.109 123.447 2.662 RESID 101 (D): C 171.144 171.144 174.728 -3.584 RESID 101 (D): CA 51.419 51.419 53.313 -1.894 RESID 101 (D): H 9.317 9.317 8.000 1.317 RESID 102 (S): N 118.470 118.470 117.321 1.149 RESID 102 (S): C 171.596 171.596 174.404 -2.808 RESID 102 (S): CA 55.245 55.245 59.474 -4.229 RESID 102 (S): H 8.933 8.933 8.545 0.388 RESID 103 (V): N 123.179 123.179 126.767 -3.588 RESID 103 (V): CA 61.450 61.450 62.203 -0.753 RESID 103 (V): H 8.148 8.148 8.024 0.124 RESID 104 (I): C 169.576 169.576 176.415 -6.839 RESID 104 (I): CA 60.194 60.194 63.853 -3.659 RESID 105 (S): N 107.618 107.618 116.172 -8.554 RESID 105 (S): C 170.046 170.046 174.523 -4.477 RESID 105 (S): CA 52.550 52.550 56.469 -3.919 RESID 105 (S): H 6.988 6.988 8.029 -1.041 RESID 106 (L): N 120.137 120.137 128.689 -8.552 RESID 106 (L): H 8.313 8.313 7.892 0.421 RESID 107 (S): C 170.701 170.701 173.865 -3.164 RESID 107 (S): CA 54.540 54.540 58.561 -4.021 RESID 108 (G): N 107.603 107.603 112.383 -4.780 RESID 108 (G): C 173.128 173.128 173.203 -0.075 RESID 108 (G): CA 41.287 41.287 44.261 -2.974 RESID 108 (G): H 8.717 8.717 7.929 0.788 RESID 109 (D): N 120.664 120.664 122.264 -1.600 RESID 109 (D): C 171.904 171.904 176.887 -4.983 RESID 109 (D): H 9.019 9.019 8.592 0.427 RESID 110 (H): N 116.324 116.324 117.457 -1.133 RESID 110 (H): H 9.283 9.283 8.368 0.915 RESID 111 (S): N 110.225 110.225 114.913 -4.688 RESID 111 (S): CA 54.681 54.681 57.731 -3.050 RESID 111 (S): H 7.156 7.156 7.997 -0.841 RESID 112 (I): N 117.053 117.053 118.620 -1.567 RESID 112 (I): C 171.419 171.419 174.839 -3.420 RESID 112 (I): CA 57.239 57.239 62.019 -4.780 RESID 112 (I): H 7.837 7.837 8.496 -0.659 RESID 113 (I): N 121.032 121.032 119.763 1.269 RESID 113 (I): C 173.604 173.604 176.343 -2.739 RESID 113 (I): CA 58.318 58.318 60.491 -2.173 RESID 113 (I): H 7.592 7.592 7.485 0.107 RESID 114 (G): N 112.661 112.661 113.920 -1.259 RESID 114 (G): C 169.739 169.739 174.609 -4.870 RESID 114 (G): CA 41.910 41.910 45.055 -3.145 RESID 114 (G): H 9.575 9.575 8.173 1.402 RESID 115 (R): N 118.398 118.398 122.128 -3.730 RESID 115 (R): C 171.079 171.079 175.926 -4.847 RESID 115 (R): CA 51.663 51.663 55.663 -3.999 RESID 115 (R): H 7.464 7.464 8.018 -0.554 RESID 116 (T): N 112.218 112.218 120.954 -8.736 RESID 116 (T): C 169.821 169.821 173.943 -4.122 RESID 116 (T): CA 59.633 59.633 63.352 -3.719 RESID 116 (T): H 6.677 6.677 8.059 -1.382 RESID 117 (L): N 129.477 129.477 130.680 -1.203 RESID 117 (L): C 171.126 171.126 175.102 -3.976 RESID 117 (L): CA 50.415 50.415 54.766 -4.351 RESID 117 (L): H 8.799 8.799 8.323 0.476 RESID 118 (V): N 125.091 125.091 128.453 -3.362 RESID 118 (V): C 170.267 170.267 174.302 -4.035 RESID 118 (V): CA 58.139 58.139 62.033 -3.894 RESID 118 (V): H 8.906 8.906 8.103 0.803 RESID 119 (V): N 120.716 120.716 125.108 -4.392 RESID 119 (V): C 171.175 171.175 173.338 -2.163 RESID 119 (V): CA 55.271 55.271 59.442 -4.171 RESID 119 (V): H 7.982 7.982 7.898 0.084 RESID 120 (H): N 125.052 125.052 120.630 4.422 RESID 120 (H): C 172.599 172.599 173.534 -0.935 RESID 120 (H): CA 53.394 53.394 54.609 -1.215 RESID 120 (H): H 8.935 8.935 8.394 0.541 RESID 121 (E): N 121.453 121.453 120.439 1.014 RESID 121 (E): C 172.304 172.304 175.611 -3.307 RESID 121 (E): CA 56.090 56.090 57.161 -1.071 RESID 121 (E): H 9.178 9.178 7.666 1.512 RESID 122 (K): N 115.248 115.248 121.720 -6.472 RESID 122 (K): C 171.523 171.523 174.250 -2.727 RESID 122 (K): CA 50.619 50.619 55.172 -4.553 RESID 122 (K): H 8.478 8.478 7.804 0.674 RESID 123 (A): N 120.866 120.866 123.405 -2.539 RESID 123 (A): C 173.219 173.219 176.262 -3.043 RESID 123 (A): CA 48.850 48.850 52.013 -3.163 RESID 123 (A): H 7.796 7.796 8.476 -0.680 RESID 124 (D): N 121.799 121.799 122.495 -0.696 RESID 124 (D): C 174.458 174.458 175.637 -1.179 RESID 124 (D): CA 49.408 49.408 53.195 -3.787 RESID 124 (D): H 10.165 10.165 8.139 2.026 RESID 125 (D): N 129.369 129.369 119.225 10.144 RESID 125 (D): C 175.231 175.231 177.303 -2.072 RESID 125 (D): CA 50.939 50.939 55.068 -4.129 RESID 125 (D): H 10.055 10.055 7.794 2.261 RESID 126 (L): N 117.190 117.190 128.274 -11.084 RESID 126 (L): C 173.964 173.964 178.312 -4.348 RESID 126 (L): H 10.483 10.483 8.097 2.386 RESID 127 (G): N 103.809 103.809 104.663 -0.854 RESID 127 (G): CA 42.878 42.878 46.819 -3.941 RESID 127 (G): H 8.637 8.637 8.250 0.387 RESID 128 (K): N 118.290 118.290 120.077 -1.787 RESID 128 (K): CA 51.740 51.740 57.077 -5.337 RESID 128 (K): H 7.158 7.158 7.439 -0.281 RESID 129 (G): N 108.507 108.507 107.255 1.252 RESID 129 (G): C 171.524 171.524 174.542 -3.018 RESID 129 (G): CA 42.113 42.113 46.819 -4.707 RESID 129 (G): H 8.913 8.913 8.592 0.321 RESID 130 (G): N 108.537 108.537 110.888 -2.351 RESID 130 (G): C 169.994 169.994 172.435 -2.441 RESID 130 (G): CA 42.419 42.419 44.705 -2.286 RESID 130 (G): H 8.723 8.723 8.054 0.669 RESID 131 (N): N 111.951 111.951 119.065 -7.114 RESID 131 (N): C 172.236 172.236 175.273 -3.037 RESID 131 (N): H 7.152 7.152 7.959 -0.807 RESID 132 (E): N 120.461 120.461 119.255 1.206 RESID 132 (E): C 171.084 171.084 177.663 -6.579 RESID 132 (E): H 8.935 8.935 8.951 -0.016 RESID 133 (E): N 120.137 120.137 118.044 2.093 RESID 133 (E): C 176.239 176.239 178.302 -2.063 RESID 133 (E): H 8.775 8.775 8.179 0.596 RESID 134 (S): N 114.981 114.981 115.656 -0.675 RESID 134 (S): CA 59.046 59.046 61.613 -2.567 RESID 134 (S): H 8.117 8.117 8.241 -0.124 RESID 135 (T): N 102.263 102.263 115.290 -13.027 RESID 135 (T): C 172.804 172.804 174.482 -1.678 RESID 135 (T): CA 60.029 60.029 62.274 -2.245 RESID 135 (T): H 7.206 7.206 7.478 -0.272 RESID 136 (K): N 122.108 122.108 118.932 3.176 RESID 136 (K): H 7.884 7.884 7.551 0.333 RESID 137 (T): N 105.718 105.718 107.441 -1.723 RESID 137 (T): H 8.630 8.630 7.547 1.083 RESID 138 (G): N 111.372 111.372 111.990 -0.618 RESID 138 (G): CA 42.483 42.483 45.125 -2.642 RESID 138 (G): H 7.426 7.426 7.765 -0.339 RESID 139 (N): N 107.496 107.496 120.209 -12.713 RESID 139 (N): H 7.545 7.545 7.817 -0.272 RESID 140 (A): N 114.542 114.542 125.914 -11.372 RESID 140 (A): C 173.571 173.571 176.064 -2.493 RESID 140 (A): H 6.368 6.368 7.616 -1.248 RESID 141 (G): N 105.287 105.287 107.154 -1.867 RESID 141 (G): C 173.542 173.542 175.293 -1.751 RESID 141 (G): H 8.271 8.271 8.467 -0.196 RESID 142 (S): N 118.771 118.771 119.160 -0.389 RESID 142 (S): C 170.188 170.188 175.626 -5.438 RESID 142 (S): H 9.196 9.196 7.944 1.252 RESID 143 (R): N 120.189 120.189 114.708 5.481 RESID 143 (R): C 171.596 171.596 176.717 -5.121 RESID 143 (R): H 8.943 8.943 7.989 0.954 RESID 144 (L): N 122.907 122.907 123.189 -0.282 RESID 144 (L): C 174.393 174.393 175.529 -1.136 RESID 144 (L): CA 53.375 53.375 57.332 -3.957 RESID 144 (L): H 8.395 8.395 7.422 0.973 RESID 145 (A): N 114.159 114.159 115.267 -1.108 RESID 145 (A): C 171.752 171.752 175.007 -3.255 RESID 145 (A): CA 48.129 48.129 51.838 -3.709 RESID 145 (A): H 7.356 7.356 7.623 -0.267 RESID 146 (C): N 110.738 110.738 118.010 -7.272 RESID 146 (C): C 170.087 170.087 173.401 -3.314 RESID 146 (C): CA 51.077 51.077 58.388 -7.311 RESID 146 (C): H 9.008 9.008 8.323 0.685 RESID 147 (G): N 106.461 106.461 111.688 -5.227 RESID 147 (G): C 167.909 167.909 172.564 -4.655 RESID 147 (G): CA 42.674 42.674 45.989 -3.315 RESID 147 (G): H 8.018 8.018 8.400 -0.382 RESID 148 (V): N 124.054 124.054 122.365 1.689 RESID 148 (V): C 172.084 172.084 173.297 -1.213 RESID 148 (V): CA 59.635 59.635 62.340 -2.705 RESID 148 (V): H 8.434 8.434 8.167 0.267 RESID 149 (I): N 126.918 126.918 125.817 1.101 RESID 149 (I): C 171.804 171.804 175.165 -3.361 RESID 149 (I): CA 59.184 59.184 59.703 -0.519 RESID 149 (I): H 8.613 8.613 8.177 0.436 RESID 150 (G): N 116.493 116.493 114.292 2.201 RESID 150 (G): C 170.188 170.188 172.214 -2.026 RESID 150 (G): CA 40.120 40.120 45.264 -5.144 RESID 150 (G): H 9.283 9.283 8.712 0.571 RESID 151 (I): N 120.189 120.189 122.168 -1.979 RESID 151 (I): C 172.231 172.231 174.501 -2.270 RESID 151 (I): CA 60.372 60.372 62.216 -1.844 RESID 151 (I): H 8.943 8.943 8.358 0.585 RESID 152 (A): N 129.719 129.719 131.699 -1.980 RESID 152 (A): CA 46.772 46.772 51.184 -4.412 RESID 152 (A): H 8.170 8.170 8.099 0.071 N HA C CA CB H RESID 3 (K): 5.128 ----- -2.807 -3.996 ----- 0.952 RESID 4 (A): 1.853 ----- -2.882 -3.040 ----- 1.075 RESID 5 (V): 5.827 ----- -6.203 -2.212 ----- 0.843 RESID 6 (A): 1.510 ----- -4.442 -2.931 ----- 0.827 RESID 7 (V): -1.527 ----- -2.579 -3.506 ----- 0.953 RESID 8 (L): 2.691 ----- -2.650 -1.946 ----- 0.545 RESID 9 (K): 0.047 ----- -2.669 -2.804 ----- 0.072 RESID 10 (G): -0.396 ----- -3.586 -2.984 ----- 0.983 RESID 11 (D): -0.521 ----- -4.075 -3.975 ----- 0.526 RESID 12 (G): 1.681 ----- ----- -2.382 ----- 0.323 RESID 13 (P): ----- ----- -2.667 ----- ----- ----- RESID 14 (V): 2.869 ----- -1.600 0.061 ----- -0.393 RESID 15 (Q): -1.227 ----- -3.945 -3.694 ----- -0.312 RESID 16 (G): -1.315 ----- -4.026 -1.599 ----- -0.102 RESID 17 (I): 5.980 ----- -2.313 -0.991 ----- -0.473 RESID 18 (I): 2.473 ----- -5.695 -6.444 ----- 0.220 RESID 19 (N): -1.844 ----- -5.355 -1.915 ----- 0.143 RESID 20 (F): -4.918 ----- -1.115 -3.512 ----- 0.198 RESID 21 (E): 0.069 ----- -4.905 -2.304 ----- 0.692 RESID 22 (Q): 8.184 ----- ----- -4.085 ----- 0.791 RESID 23 (K): 7.844 ----- ----- -0.481 ----- 0.791 RESID 24 (E): ----- ----- ----- -6.552 ----- ----- RESID 25 (S): ----- ----- ----- -1.311 ----- ----- RESID 27 (G): -1.611 ----- ----- -1.794 ----- -0.381 RESID 28 (P): ----- ----- -3.173 ----- ----- ----- RESID 29 (V): 0.917 ----- -3.325 -3.058 ----- 0.807 RESID 30 (K): -1.002 ----- -3.456 -2.826 ----- 1.281 RESID 31 (V): 8.444 ----- -2.202 -2.631 ----- 1.293 RESID 32 (W): -0.177 ----- -3.889 -3.378 ----- 0.586 RESID 33 (G): -4.799 ----- -3.407 -3.137 ----- 0.580 RESID 34 (S): -3.645 ----- -3.776 -2.671 ----- -0.402 RESID 35 (I): 5.843 ----- -4.358 -2.845 ----- 0.403 RESID 36 (K): -0.700 ----- -3.118 -3.019 ----- 0.182 RESID 37 (G): -4.079 ----- -0.745 -1.524 ----- 0.119 RESID 38 (L): 2.287 ----- -3.577 -4.407 ----- -0.345 RESID 39 (T): -5.527 ----- -0.736 -5.785 ----- 0.311 RESID 40 (E): -0.707 ----- -0.891 -1.568 ----- 0.829 RESID 41 (G): 1.922 ----- -3.239 -4.938 ----- 0.442 RESID 42 (L): -5.411 ----- -2.302 -3.356 ----- -0.182 RESID 43 (H): 4.568 ----- -2.480 -4.120 ----- 1.230 RESID 44 (G): -0.999 ----- -3.935 -1.415 ----- 0.889 RESID 45 (F): 2.901 ----- ----- -4.002 ----- -0.021 RESID 46 (H): -8.506 ----- -1.075 -6.506 ----- -1.094 RESID 47 (V): -3.034 ----- -0.880 -4.015 ----- 1.375 RESID 48 (H): 5.839 ----- -3.001 -1.562 ----- 2.127 RESID 49 (E): -7.434 ----- -3.872 1.978 ----- 1.028 RESID 50 (F): -13.020 ----- 1.426 -5.706 ----- -0.018 RESID 51 (G): 5.970 ----- -4.706 ----- ----- 2.328 RESID 52 (D): -4.267 ----- ----- -5.248 ----- -2.628 RESID 53 (N): 7.629 ----- ----- -3.953 ----- 1.295 RESID 54 (T): ----- ----- -6.068 ----- ----- ----- RESID 55 (A): 7.147 ----- -2.121 -4.587 ----- 0.305 RESID 56 (G): 1.863 ----- -1.104 -3.137 ----- -0.238 RESID 57 (C): -5.719 ----- -0.406 -8.598 ----- 0.241 RESID 58 (T): -1.305 ----- ----- -7.181 ----- -0.632 RESID 59 (S): ----- ----- -4.225 -5.737 ----- ----- RESID 60 (A): -1.956 ----- ----- -3.091 ----- -0.857 RESID 61 (G): -6.908 ----- ----- -4.673 ----- -0.949 RESID 62 (P): ----- ----- -3.731 ----- ----- ----- RESID 63 (H): 4.823 ----- ----- -4.550 ----- 0.078 RESID 64 (F): ----- ----- -1.728 ----- ----- ----- RESID 65 (N): 0.808 ----- ----- -1.436 ----- 1.337 RESID 67 (L): 1.212 ----- -6.216 -4.200 ----- 0.225 RESID 68 (S): -5.628 ----- ----- -3.262 ----- -0.618 RESID 69 (R): -0.767 ----- -3.691 -5.533 ----- 0.354 RESID 70 (K): -1.339 ----- -7.065 -4.008 ----- 0.912 RESID 71 (H): -5.232 ----- -2.374 -4.753 ----- -1.236 RESID 72 (G): 7.967 ----- -3.927 -3.768 ----- -0.730 RESID 73 (G): -5.133 ----- ----- -2.977 ----- 0.503 RESID 74 (P): ----- ----- -0.522 ----- ----- ----- RESID 75 (K): -0.403 ----- -1.597 -4.523 ----- 0.769 RESID 76 (D): 0.817 ----- -2.359 -3.605 ----- -0.591 RESID 77 (E): 2.124 ----- -0.609 -2.018 ----- 0.369 RESID 78 (E): -6.777 ----- -8.182 -5.210 ----- 0.121 RESID 79 (R): 1.685 ----- -3.538 -4.097 ----- -1.411 RESID 80 (H): 4.888 ----- ----- -7.058 ----- 0.692 RESID 81 (V): ----- ----- -3.009 ----- ----- ----- RESID 82 (G): -13.521 ----- -2.734 -2.507 ----- -0.401 RESID 83 (D): -2.035 ----- -5.094 -0.671 ----- -0.714 RESID 84 (L): 0.449 ----- -1.634 -3.208 ----- -1.066 RESID 85 (G): -2.541 ----- -4.972 -1.731 ----- -0.133 RESID 86 (N): -0.508 ----- -0.016 -2.776 ----- -0.404 RESID 87 (V): -1.360 ----- -3.193 -4.996 ----- 0.798 RESID 88 (T): -3.091 ----- -3.078 -1.693 ----- 0.252 RESID 89 (A): -1.637 ----- -1.153 -4.726 ----- 1.295 RESID 90 (D): 4.561 ----- -3.911 -3.577 ----- 0.278 RESID 91 (K): -3.467 ----- -2.460 -3.734 ----- -0.247 RESID 92 (D): 3.695 ----- -3.067 -1.503 ----- 0.060 RESID 93 (G): 2.461 ----- -3.331 -1.636 ----- 0.329 RESID 94 (V): 6.455 ----- -0.736 -2.413 ----- -0.315 RESID 95 (A): 1.775 ----- -5.077 -3.563 ----- 1.043 RESID 96 (D): -0.403 ----- -3.562 ----- ----- 0.164 RESID 97 (V): 1.018 ----- -0.691 -3.659 ----- 0.568 RESID 98 (S): -0.765 ----- -3.559 -2.890 ----- 0.811 RESID 99 (I): 1.853 ----- -3.675 -3.882 ----- 1.341 RESID 100 (E): -2.928 ----- -3.047 -3.850 ----- 0.041 RESID 101 (D): 2.662 ----- -3.584 -1.894 ----- 1.317 RESID 102 (S): 1.149 ----- -2.808 -4.229 ----- 0.388 RESID 103 (V): -3.588 ----- ----- -0.753 ----- 0.124 RESID 104 (I): ----- ----- -6.839 -3.659 ----- ----- RESID 105 (S): -8.554 ----- -4.477 -3.919 ----- -1.041 RESID 106 (L): -8.552 ----- ----- ----- ----- 0.421 RESID 107 (S): ----- ----- -3.164 -4.021 ----- ----- RESID 108 (G): -4.780 ----- -0.075 -2.974 ----- 0.788 RESID 109 (D): -1.600 ----- -4.983 ----- ----- 0.427 RESID 110 (H): -1.133 ----- ----- ----- ----- 0.915 RESID 111 (S): -4.688 ----- ----- -3.050 ----- -0.841 RESID 112 (I): -1.567 ----- -3.420 -4.780 ----- -0.659 RESID 113 (I): 1.269 ----- -2.739 -2.173 ----- 0.107 RESID 114 (G): -1.259 ----- -4.870 -3.145 ----- 1.402 RESID 115 (R): -3.730 ----- -4.847 -3.999 ----- -0.554 RESID 116 (T): -8.736 ----- -4.122 -3.719 ----- -1.382 RESID 117 (L): -1.203 ----- -3.976 -4.351 ----- 0.476 RESID 118 (V): -3.362 ----- -4.035 -3.894 ----- 0.803 RESID 119 (V): -4.392 ----- -2.163 -4.171 ----- 0.084 RESID 120 (H): 4.422 ----- -0.935 -1.215 ----- 0.541 RESID 121 (E): 1.014 ----- -3.307 -1.071 ----- 1.512 RESID 122 (K): -6.472 ----- -2.727 -4.553 ----- 0.674 RESID 123 (A): -2.539 ----- -3.043 -3.163 ----- -0.680 RESID 124 (D): -0.696 ----- -1.179 -3.787 ----- 2.026 RESID 125 (D): 10.144 ----- -2.072 -4.129 ----- 2.261 RESID 126 (L): -11.084 ----- -4.348 ----- ----- 2.386 RESID 127 (G): -0.854 ----- ----- -3.941 ----- 0.387 RESID 128 (K): -1.787 ----- ----- -5.337 ----- -0.281 RESID 129 (G): 1.252 ----- -3.018 -4.707 ----- 0.321 RESID 130 (G): -2.351 ----- -2.441 -2.286 ----- 0.669 RESID 131 (N): -7.114 ----- -3.037 ----- ----- -0.807 RESID 132 (E): 1.206 ----- -6.579 ----- ----- -0.016 RESID 133 (E): 2.093 ----- -2.063 ----- ----- 0.596 RESID 134 (S): -0.675 ----- ----- -2.567 ----- -0.124 RESID 135 (T): -13.027 ----- -1.678 -2.245 ----- -0.272 RESID 136 (K): 3.176 ----- ----- ----- ----- 0.333 RESID 137 (T): -1.723 ----- ----- ----- ----- 1.083 RESID 138 (G): -0.618 ----- ----- -2.642 ----- -0.339 RESID 139 (N): -12.713 ----- ----- ----- ----- -0.272 RESID 140 (A): -11.372 ----- -2.493 ----- ----- -1.248 RESID 141 (G): -1.867 ----- -1.751 ----- ----- -0.196 RESID 142 (S): -0.389 ----- -5.438 ----- ----- 1.252 RESID 143 (R): 5.481 ----- -5.121 ----- ----- 0.954 RESID 144 (L): -0.282 ----- -1.136 -3.957 ----- 0.973 RESID 145 (A): -1.108 ----- -3.255 -3.709 ----- -0.267 RESID 146 (C): -7.272 ----- -3.314 -7.311 ----- 0.685 RESID 147 (G): -5.227 ----- -4.655 -3.315 ----- -0.382 RESID 148 (V): 1.689 ----- -1.213 -2.705 ----- 0.267 RESID 149 (I): 1.101 ----- -3.361 -0.519 ----- 0.436 RESID 150 (G): 2.201 ----- -2.026 -5.144 ----- 0.571 RESID 151 (I): -1.979 ----- -2.270 -1.844 ----- 0.585 RESID 152 (A): -1.980 ----- ----- -4.412 ----- 0.071 DATA CS_STAT_INFO N RMS: 4.721 ppm Count: 136 Average Difference: 0.834 +/- 4.664 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.517 ppm Count: 120 Average Difference: 3.121 +/- 1.628 ppm DATA CS_STAT_INFO CA RMS: 3.753 ppm Count: 125 Average Difference: 3.395 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.853 ppm Count: 136 Average Difference: -0.290 +/- 0.805 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.149 -3.010 RESID 3 (K): N 123.998 123.998 119.638 4.360 RESID 3 (K): C 171.607 171.607 174.232 -2.625 RESID 3 (K): CA 51.178 51.178 54.403 -3.225 RESID 3 (K): H 8.666 8.666 7.622 1.044 RESID 4 (A): N 123.295 123.295 123.074 0.221 RESID 4 (A): C 172.145 172.145 175.444 -3.299 RESID 4 (A): CA 47.504 47.504 50.253 -2.749 RESID 4 (A): H 9.116 9.116 8.190 0.926 RESID 5 (V): N 121.466 121.466 116.461 5.005 RESID 5 (V): C 167.836 167.836 174.066 -6.230 RESID 5 (V): CA 56.875 56.875 60.055 -3.180 RESID 5 (V): H 9.545 9.545 7.726 1.819 RESID 6 (A): N 125.984 125.984 127.270 -1.286 RESID 6 (A): C 171.607 171.607 176.548 -4.941 RESID 6 (A): CA 47.471 47.471 50.482 -3.011 RESID 6 (A): H 9.177 9.177 8.482 0.695 RESID 7 (V): N 123.600 123.600 119.209 4.391 RESID 7 (V): C 172.244 172.244 174.215 -1.971 RESID 7 (V): CA 58.476 58.476 60.800 -2.324 RESID 7 (V): H 9.116 9.116 8.251 0.865 RESID 8 (L): N 126.455 126.455 128.198 -1.743 RESID 8 (L): C 172.557 172.557 176.932 -4.375 RESID 8 (L): CA 51.052 51.052 53.121 -2.069 RESID 8 (L): H 8.916 8.916 8.710 0.206 RESID 9 (K): N 120.820 120.820 121.102 -0.282 RESID 9 (K): C 172.509 172.509 174.653 -2.144 RESID 9 (K): CA 51.897 51.897 54.779 -2.882 RESID 9 (K): H 8.315 8.315 8.951 -0.636 RESID 10 (G): N 111.249 111.249 111.533 -0.284 RESID 10 (G): C 169.847 169.847 173.035 -3.188 RESID 10 (G): CA 42.275 42.275 45.086 -2.811 RESID 10 (G): H 8.968 8.968 8.628 0.340 RESID 11 (D): N 120.904 120.904 119.923 0.981 RESID 11 (D): C 173.132 173.132 176.954 -3.822 RESID 11 (D): CA 51.317 51.317 55.293 -3.976 RESID 11 (D): H 8.745 8.745 8.674 0.071 RESID 12 (G): N 109.862 109.862 108.049 1.813 RESID 12 (G): CA 41.200 41.200 43.451 -2.251 RESID 12 (G): H 7.985 7.985 7.906 0.079 RESID 13 (P): C 173.640 173.640 175.188 -1.548 RESID 14 (V): N 120.414 120.414 124.023 -3.609 RESID 14 (V): C 172.804 172.804 174.128 -1.324 RESID 14 (V): CA 59.884 59.884 60.637 -0.753 RESID 14 (V): H 7.476 7.476 8.407 -0.931 RESID 15 (Q): N 122.664 122.664 127.772 -5.108 RESID 15 (Q): C 171.168 171.168 174.441 -3.273 RESID 15 (Q): CA 50.679 50.679 53.902 -3.223 RESID 15 (Q): H 7.938 7.938 8.237 -0.299 RESID 16 (G): N 107.018 107.018 109.045 -2.027 RESID 16 (G): C 167.726 167.726 171.908 -4.182 RESID 16 (G): CA 43.625 43.625 45.136 -1.511 RESID 16 (G): H 8.288 8.288 8.407 -0.119 RESID 17 (I): N 120.248 120.248 118.051 2.197 RESID 17 (I): C 171.194 171.194 173.894 -2.700 RESID 17 (I): CA 58.497 58.497 60.022 -1.525 RESID 17 (I): H 7.948 7.948 8.471 -0.523 RESID 18 (I): N 125.851 125.851 126.730 -0.879 RESID 18 (I): C 168.889 168.889 175.048 -6.159 RESID 18 (I): CA 53.431 53.431 59.473 -6.042 RESID 18 (I): H 8.725 8.725 8.326 0.399 RESID 19 (N): N 123.256 123.256 123.775 -0.519 RESID 19 (N): C 168.903 168.903 173.860 -4.957 RESID 19 (N): CA 49.088 49.088 51.781 -2.693 RESID 19 (N): H 8.727 8.727 8.872 -0.145 RESID 20 (F): N 113.849 113.849 117.595 -3.746 RESID 20 (F): C 173.219 173.219 173.841 -0.622 RESID 20 (F): CA 52.058 52.058 55.678 -3.620 RESID 20 (F): H 8.399 8.399 8.161 0.238 RESID 21 (E): N 121.454 121.454 118.175 3.279 RESID 21 (E): C 170.280 170.280 175.331 -5.051 RESID 21 (E): CA 53.044 53.044 54.543 -1.499 RESID 21 (E): H 9.526 9.526 8.605 0.921 RESID 22 (Q): N 130.340 130.340 123.019 7.321 RESID 22 (Q): CA 51.180 51.180 55.837 -4.657 RESID 22 (Q): H 9.305 9.305 8.627 0.678 RESID 23 (K): N 128.657 128.657 125.908 2.749 RESID 23 (K): CA 57.241 57.241 55.049 2.192 RESID 23 (K): H 9.088 9.088 8.700 0.388 RESID 24 (E): CA 51.392 51.392 58.756 -7.364 RESID 25 (S): CA 58.078 58.078 58.116 -0.038 RESID 27 (G): N 108.125 108.125 108.550 -0.425 RESID 27 (G): CA 42.925 42.925 44.691 -1.766 RESID 27 (G): H 8.032 8.032 8.608 -0.576 RESID 28 (P): C 173.128 173.128 175.955 -2.827 RESID 29 (V): N 121.267 121.267 117.639 3.628 RESID 29 (V): C 172.198 172.198 175.358 -3.160 RESID 29 (V): CA 57.720 57.720 59.935 -2.215 RESID 29 (V): H 9.089 9.089 8.202 0.887 RESID 30 (K): N 127.589 127.589 127.891 -0.302 RESID 30 (K): C 172.098 172.098 175.590 -3.492 RESID 30 (K): CA 52.642 52.642 56.210 -3.568 RESID 30 (K): H 9.200 9.200 8.416 0.784 RESID 31 (V): N 126.037 126.037 121.239 4.798 RESID 31 (V): C 172.244 172.244 174.320 -2.076 RESID 31 (V): CA 57.139 57.139 59.671 -2.532 RESID 31 (V): H 9.282 9.282 7.829 1.453 RESID 32 (W): N 125.414 125.414 125.710 -0.296 RESID 32 (W): C 170.156 170.156 174.372 -4.216 RESID 32 (W): CA 53.137 53.137 56.952 -3.815 RESID 32 (W): H 8.983 8.983 8.552 0.431 RESID 33 (G): N 107.848 107.848 111.548 -3.700 RESID 33 (G): C 168.400 168.400 171.750 -3.350 RESID 33 (G): CA 41.567 41.567 44.688 -3.121 RESID 33 (G): H 8.360 8.360 7.670 0.690 RESID 34 (S): N 114.377 114.377 118.251 -3.874 RESID 34 (S): C 169.618 169.618 172.622 -3.004 RESID 34 (S): CA 53.875 53.875 57.618 -3.744 RESID 34 (S): H 7.838 7.838 8.047 -0.209 RESID 35 (I): N 123.149 123.149 124.643 -1.494 RESID 35 (I): C 169.713 169.713 173.477 -3.764 RESID 35 (I): CA 56.769 56.769 59.579 -2.810 RESID 35 (I): H 8.496 8.496 8.231 0.265 RESID 36 (K): N 123.803 123.803 128.144 -4.341 RESID 36 (K): C 172.260 172.260 175.044 -2.784 RESID 36 (K): CA 51.150 51.150 54.028 -2.878 RESID 36 (K): H 9.091 9.091 8.930 0.161 RESID 37 (G): N 105.495 105.495 109.411 -3.916 RESID 37 (G): C 171.641 171.641 172.285 -0.644 RESID 37 (G): CA 42.361 42.361 43.276 -0.915 RESID 37 (G): H 8.237 8.237 8.419 -0.182 RESID 38 (L): N 120.966 120.966 119.128 1.838 RESID 38 (L): C 174.112 174.112 176.448 -2.336 RESID 38 (L): CA 50.471 50.471 54.667 -4.196 RESID 38 (L): H 8.156 8.156 8.528 -0.372 RESID 39 (T): N 110.363 110.363 110.147 0.216 RESID 39 (T): C 173.102 173.102 174.207 -1.105 RESID 39 (T): CA 58.194 58.194 62.086 -3.892 RESID 39 (T): H 8.660 8.660 7.971 0.689 RESID 40 (E): N 125.818 125.818 122.225 3.593 RESID 40 (E): C 173.134 173.134 176.263 -3.129 RESID 40 (E): CA 54.356 54.356 56.406 -2.050 RESID 40 (E): H 8.804 8.804 8.268 0.536 RESID 41 (G): N 113.875 113.875 107.885 5.990 RESID 41 (G): C 170.046 170.046 172.757 -2.711 RESID 41 (G): CA 40.054 40.054 44.149 -4.095 RESID 41 (G): H 8.763 8.763 8.064 0.699 RESID 42 (L): N 120.137 120.137 118.522 1.615 RESID 42 (L): C 174.218 174.218 176.226 -2.008 RESID 42 (L): CA 52.155 52.155 55.083 -2.928 RESID 42 (L): H 8.313 8.313 8.599 -0.286 RESID 43 (H): N 114.385 114.385 118.553 -4.168 RESID 43 (H): C 171.504 171.504 173.265 -1.761 RESID 43 (H): CA 50.985 50.985 55.826 -4.841 RESID 43 (H): H 8.712 8.712 7.545 1.167 RESID 44 (G): N 108.872 108.872 111.371 -2.499 RESID 44 (G): C 168.656 168.656 172.095 -3.439 RESID 44 (G): CA 44.195 44.195 45.200 -1.005 RESID 44 (G): H 8.875 8.875 8.087 0.788 RESID 45 (F): N 126.439 126.439 119.793 6.646 RESID 45 (F): CA 53.098 53.098 55.038 -1.940 RESID 45 (F): H 8.111 8.111 8.869 -0.758 RESID 46 (H): N 115.353 115.353 120.290 -4.937 RESID 46 (H): C 172.415 172.415 174.123 -1.708 RESID 46 (H): CA 49.206 49.206 54.101 -4.895 RESID 46 (H): H 8.107 8.107 8.351 -0.244 RESID 47 (V): N 120.548 120.548 120.770 -0.222 RESID 47 (V): C 173.900 173.900 173.034 0.866 RESID 47 (V): CA 58.792 58.792 61.755 -2.963 RESID 47 (V): H 9.366 9.366 7.749 1.617 RESID 48 (H): N 129.236 129.236 120.683 8.553 RESID 48 (H): C 171.084 171.084 173.759 -2.675 RESID 48 (H): CA 52.756 52.756 55.421 -2.665 RESID 48 (H): H 10.210 10.210 8.784 1.426 RESID 49 (E): N 118.119 118.119 124.183 -6.064 RESID 49 (E): C 171.635 171.635 174.446 -2.811 RESID 49 (E): CA 57.759 57.759 56.331 1.428 RESID 49 (E): H 8.492 8.492 8.678 -0.186 RESID 50 (F): N 110.329 110.329 122.117 -11.788 RESID 50 (F): C 175.252 175.252 176.305 -1.053 RESID 50 (F): CA 52.900 52.900 57.815 -4.915 RESID 50 (F): H 8.580 8.580 8.129 0.451 RESID 51 (G): N 119.251 119.251 111.314 7.937 RESID 51 (G): C 168.248 168.248 173.273 -5.025 RESID 51 (G): H 10.208 10.208 8.397 1.811 RESID 52 (D): N 114.958 114.958 124.427 -9.469 RESID 52 (D): CA 48.891 48.891 54.748 -5.857 RESID 52 (D): H 5.834 5.834 8.692 -2.858 RESID 53 (N): N 128.224 128.224 117.338 10.886 RESID 53 (N): CA 48.233 48.233 53.368 -5.135 RESID 53 (N): H 9.360 9.360 8.036 1.324 RESID 54 (T): C 168.656 168.656 174.680 -6.024 RESID 55 (A): N 126.661 126.661 120.244 6.417 RESID 55 (A): C 174.185 174.185 177.080 -2.895 RESID 55 (A): CA 46.155 46.155 52.766 -6.611 RESID 55 (A): H 8.390 8.390 8.220 0.170 RESID 56 (G): N 107.903 107.903 106.372 1.531 RESID 56 (G): C 171.578 171.578 173.236 -1.658 RESID 56 (G): CA 42.580 42.580 45.122 -2.542 RESID 56 (G): H 7.282 7.282 7.328 -0.046 RESID 57 (C): N 117.952 117.952 123.281 -5.329 RESID 57 (C): C 175.209 175.209 175.301 -0.092 RESID 57 (C): CA 49.088 49.088 56.195 -7.107 RESID 57 (C): H 8.900 8.900 8.197 0.703 RESID 58 (T): N 119.852 119.852 119.862 -0.010 RESID 58 (T): CA 58.239 58.239 65.100 -6.861 RESID 58 (T): H 8.505 8.505 8.409 0.096 RESID 59 (S): C 170.763 170.763 174.948 -4.185 RESID 59 (S): CA 55.609 55.609 60.421 -4.812 RESID 60 (A): N 119.753 119.753 122.195 -2.442 RESID 60 (A): CA 49.940 49.940 52.607 -2.667 RESID 60 (A): H 6.898 6.898 7.656 -0.758 RESID 61 (G): N 101.351 101.351 107.964 -6.613 RESID 61 (G): CA 42.805 42.805 44.850 -2.045 RESID 61 (G): H 7.730 7.730 7.504 0.226 RESID 62 (P): C 172.276 172.276 175.838 -3.562 RESID 63 (H): N 115.023 115.023 119.047 -4.024 RESID 63 (H): CA 52.119 52.119 55.246 -3.127 RESID 63 (H): H 7.474 7.474 7.798 -0.324 RESID 64 (F): C 171.731 171.731 174.126 -2.395 RESID 65 (N): N 126.978 126.978 119.727 7.251 RESID 65 (N): CA 47.753 47.753 49.551 -1.798 RESID 65 (N): H 9.426 9.426 8.670 0.756 RESID 67 (L): N 117.937 117.937 120.251 -2.314 RESID 67 (L): C 172.580 172.580 178.390 -5.810 RESID 67 (L): CA 50.911 50.911 57.818 -6.907 RESID 67 (L): H 7.720 7.720 7.967 -0.247 RESID 68 (S): N 110.842 110.842 112.657 -1.815 RESID 68 (S): CA 55.953 55.953 60.899 -4.946 RESID 68 (S): H 7.428 7.428 8.451 -1.023 RESID 69 (R): N 120.782 120.782 116.528 4.254 RESID 69 (R): C 173.381 173.381 175.271 -1.890 RESID 69 (R): CA 50.543 50.543 57.045 -6.502 RESID 69 (R): H 8.508 8.508 8.268 0.240 RESID 70 (K): N 118.055 118.055 116.025 2.030 RESID 70 (K): C 169.994 169.994 173.891 -3.897 RESID 70 (K): CA 52.596 52.596 57.456 -4.860 RESID 70 (K): H 8.745 8.745 7.644 1.101 RESID 71 (H): N 111.871 111.871 114.129 -2.258 RESID 71 (H): C 171.534 171.534 173.258 -1.724 RESID 71 (H): CA 52.549 52.549 54.828 -2.279 RESID 71 (H): H 7.152 7.152 8.098 -0.946 RESID 72 (G): N 112.910 112.910 110.975 1.935 RESID 72 (G): C 168.634 168.634 172.266 -3.632 RESID 72 (G): CA 41.274 41.274 44.908 -3.634 RESID 72 (G): H 7.209 7.209 8.324 -1.115 RESID 73 (G): N 105.207 105.207 106.680 -1.473 RESID 73 (G): CA 41.221 41.221 45.087 -3.866 RESID 73 (G): H 8.789 8.789 7.399 1.390 RESID 74 (P): C 175.753 175.753 176.900 -1.147 RESID 75 (K): N 114.868 114.868 118.527 -3.659 RESID 75 (K): C 173.640 173.640 176.489 -2.849 RESID 75 (K): CA 51.103 51.103 57.864 -6.761 RESID 75 (K): H 8.651 8.651 7.763 0.888 RESID 76 (D): N 120.414 120.414 116.782 3.632 RESID 76 (D): C 172.557 172.557 174.790 -2.233 RESID 76 (D): CA 51.309 51.309 55.516 -4.207 RESID 76 (D): H 7.461 7.461 7.962 -0.501 RESID 77 (E): N 120.820 120.820 115.562 5.258 RESID 77 (E): C 174.101 174.101 176.296 -2.195 RESID 77 (E): CA 55.513 55.513 56.999 -1.486 RESID 77 (E): H 8.315 8.315 7.902 0.413 RESID 78 (E): N 119.251 119.251 118.703 0.548 RESID 78 (E): C 168.285 168.285 175.931 -7.646 RESID 78 (E): CA 52.078 52.078 58.810 -6.732 RESID 78 (E): H 8.109 8.109 8.804 -0.695 RESID 79 (R): N 118.991 118.991 113.363 5.628 RESID 79 (R): C 172.123 172.123 174.967 -2.844 RESID 79 (R): CA 51.074 51.074 56.636 -5.562 RESID 79 (R): H 6.999 6.999 7.775 -0.776 RESID 80 (H): N 118.000 118.000 117.070 0.930 RESID 80 (H): CA 49.953 49.953 58.316 -8.364 RESID 80 (H): H 8.355 8.355 8.313 0.042 RESID 81 (V): C 173.460 173.460 175.870 -2.410 RESID 82 (G): N 97.322 97.322 107.637 -10.315 RESID 82 (G): C 170.370 170.370 172.217 -1.847 RESID 82 (G): CA 42.688 42.688 44.020 -1.332 RESID 82 (G): H 8.487 8.487 7.252 1.235 RESID 83 (D): N 120.890 120.890 125.533 -4.643 RESID 83 (D): C 168.737 168.737 174.447 -5.710 RESID 83 (D): CA 52.918 52.918 52.873 0.044 RESID 83 (D): H 7.127 7.127 7.973 -0.846 RESID 84 (L): N 120.154 120.154 125.266 -5.112 RESID 84 (L): C 173.212 173.212 175.277 -2.065 RESID 84 (L): CA 50.433 50.433 53.772 -3.339 RESID 84 (L): H 7.128 7.128 7.509 -0.381 RESID 85 (G): N 106.867 106.867 109.888 -3.021 RESID 85 (G): C 167.654 167.654 172.176 -4.522 RESID 85 (G): CA 43.011 43.011 43.536 -0.525 RESID 85 (G): H 8.260 8.260 7.165 1.095 RESID 86 (N): N 117.454 117.454 117.537 -0.083 RESID 86 (N): C 173.942 173.942 174.896 -0.954 RESID 86 (N): CA 49.266 49.266 51.913 -2.647 RESID 86 (N): H 8.041 8.041 8.463 -0.422 RESID 87 (V): N 113.370 113.370 113.568 -0.198 RESID 87 (V): C 171.526 171.526 174.376 -2.850 RESID 87 (V): CA 55.708 55.708 60.819 -5.111 RESID 87 (V): H 8.960 8.960 8.097 0.863 RESID 88 (T): N 117.939 117.939 117.913 0.026 RESID 88 (T): C 170.367 170.367 173.277 -2.910 RESID 88 (T): CA 58.694 58.694 60.419 -1.725 RESID 88 (T): H 8.681 8.681 8.193 0.488 RESID 89 (A): N 128.674 128.674 131.426 -2.752 RESID 89 (A): C 174.480 174.480 176.364 -1.884 RESID 89 (A): CA 46.369 46.369 50.342 -3.973 RESID 89 (A): H 9.377 9.377 8.309 1.068 RESID 90 (D): N 124.235 124.235 125.357 -1.122 RESID 90 (D): C 173.825 173.825 178.273 -4.448 RESID 90 (D): CA 49.347 49.347 55.012 -5.665 RESID 90 (D): H 8.455 8.455 8.141 0.314 RESID 91 (K): N 114.942 114.942 118.591 -3.649 RESID 91 (K): C 174.101 174.101 176.853 -2.752 RESID 91 (K): CA 55.279 55.279 58.813 -3.534 RESID 91 (K): H 8.231 8.231 8.697 -0.466 RESID 92 (D): N 119.251 119.251 117.702 1.549 RESID 92 (D): C 173.020 173.020 175.759 -2.739 RESID 92 (D): CA 51.127 51.127 53.120 -1.994 RESID 92 (D): H 8.109 8.109 7.618 0.491 RESID 93 (G): N 110.868 110.868 108.290 2.578 RESID 93 (G): C 169.706 169.706 172.676 -2.970 RESID 93 (G): CA 43.763 43.763 44.524 -0.761 RESID 93 (G): H 8.405 8.405 8.327 0.078 RESID 94 (V): N 118.755 118.755 113.308 5.447 RESID 94 (V): C 173.510 173.510 174.698 -1.188 RESID 94 (V): CA 58.185 58.185 60.047 -1.863 RESID 94 (V): H 7.814 7.814 7.935 -0.121 RESID 95 (A): N 131.313 131.313 127.550 3.763 RESID 95 (A): C 171.635 171.635 176.732 -5.097 RESID 95 (A): CA 46.914 46.914 50.030 -3.116 RESID 95 (A): H 9.763 9.763 8.212 1.551 RESID 96 (D): N 125.170 125.170 127.216 -2.046 RESID 96 (D): C 172.336 172.336 175.859 -3.523 RESID 96 (D): H 8.515 8.515 8.587 -0.072 RESID 97 (V): N 125.879 125.879 121.865 4.014 RESID 97 (V): C 173.488 173.488 174.562 -1.074 RESID 97 (V): CA 58.243 58.243 61.520 -3.277 RESID 97 (V): H 8.703 8.703 7.618 1.085 RESID 98 (S): N 123.017 123.017 121.472 1.545 RESID 98 (S): C 169.715 169.715 172.995 -3.280 RESID 98 (S): CA 55.068 55.068 58.133 -3.065 RESID 98 (S): H 8.784 8.784 8.183 0.601 RESID 99 (I): N 125.807 125.807 126.875 -1.068 RESID 99 (I): C 171.321 171.321 174.883 -3.562 RESID 99 (I): CA 57.155 57.155 61.095 -3.940 RESID 99 (I): H 9.411 9.411 8.188 1.223 RESID 100 (E): N 124.068 124.068 127.872 -3.804 RESID 100 (E): C 172.098 172.098 175.088 -2.990 RESID 100 (E): CA 52.290 52.290 55.594 -3.304 RESID 100 (E): H 8.652 8.652 8.607 0.045 RESID 101 (D): N 126.109 126.109 122.416 3.693 RESID 101 (D): C 171.144 171.144 174.614 -3.470 RESID 101 (D): CA 51.419 51.419 53.131 -1.712 RESID 101 (D): H 9.317 9.317 8.015 1.302 RESID 102 (S): N 118.470 118.470 118.090 0.380 RESID 102 (S): C 171.596 171.596 174.522 -2.926 RESID 102 (S): CA 55.245 55.245 58.281 -3.036 RESID 102 (S): H 8.933 8.933 8.643 0.290 RESID 103 (V): N 123.179 123.179 117.167 6.012 RESID 103 (V): CA 61.450 61.450 62.581 -1.131 RESID 103 (V): H 8.148 8.148 7.563 0.585 RESID 104 (I): C 169.576 169.576 175.437 -5.861 RESID 104 (I): CA 60.194 60.194 60.757 -0.563 RESID 105 (S): N 107.618 107.618 115.815 -8.197 RESID 105 (S): C 170.046 170.046 174.426 -4.380 RESID 105 (S): CA 52.550 52.550 57.975 -5.425 RESID 105 (S): H 6.988 6.988 7.592 -0.604 RESID 106 (L): N 120.137 120.137 124.658 -4.521 RESID 106 (L): H 8.313 8.313 8.676 -0.363 RESID 107 (S): C 170.701 170.701 172.395 -1.694 RESID 107 (S): CA 54.540 54.540 57.965 -3.425 RESID 108 (G): N 107.603 107.603 110.788 -3.185 RESID 108 (G): C 173.128 173.128 172.725 0.403 RESID 108 (G): CA 41.287 41.287 45.337 -4.050 RESID 108 (G): H 8.717 8.717 7.509 1.208 RESID 109 (D): N 120.664 120.664 120.080 0.584 RESID 109 (D): C 171.904 171.904 176.890 -4.986 RESID 109 (D): H 9.019 9.019 8.853 0.166 RESID 110 (H): N 116.324 116.324 119.825 -3.501 RESID 110 (H): H 9.283 9.283 9.005 0.278 RESID 111 (S): N 110.225 110.225 113.678 -3.453 RESID 111 (S): CA 54.681 54.681 60.446 -5.765 RESID 111 (S): H 7.156 7.156 7.750 -0.594 RESID 112 (I): N 117.053 117.053 112.603 4.450 RESID 112 (I): C 171.419 171.419 175.031 -3.612 RESID 112 (I): CA 57.239 57.239 60.120 -2.881 RESID 112 (I): H 7.837 7.837 7.714 0.123 RESID 113 (I): N 121.032 121.032 120.100 0.932 RESID 113 (I): C 173.604 173.604 176.809 -3.205 RESID 113 (I): CA 58.318 58.318 60.734 -2.417 RESID 113 (I): H 7.592 7.592 7.270 0.322 RESID 114 (G): N 112.661 112.661 109.533 3.128 RESID 114 (G): C 169.739 169.739 173.729 -3.990 RESID 114 (G): CA 41.910 41.910 44.692 -2.782 RESID 114 (G): H 9.575 9.575 8.625 0.950 RESID 115 (R): N 118.398 118.398 122.578 -4.180 RESID 115 (R): C 171.079 171.079 176.609 -5.530 RESID 115 (R): CA 51.663 51.663 54.658 -2.995 RESID 115 (R): H 7.464 7.464 8.171 -0.707 RESID 116 (T): N 112.218 112.218 119.505 -7.287 RESID 116 (T): C 169.821 169.821 174.147 -4.326 RESID 116 (T): CA 59.633 59.633 62.427 -2.794 RESID 116 (T): H 6.677 6.677 8.693 -2.016 RESID 117 (L): N 129.477 129.477 131.343 -1.866 RESID 117 (L): C 171.126 171.126 175.403 -4.277 RESID 117 (L): CA 50.415 50.415 54.714 -4.299 RESID 117 (L): H 8.799 8.799 8.453 0.346 RESID 118 (V): N 125.091 125.091 128.689 -3.598 RESID 118 (V): C 170.267 170.267 175.069 -4.802 RESID 118 (V): CA 58.139 58.139 62.536 -4.397 RESID 118 (V): H 8.906 8.906 8.145 0.761 RESID 119 (V): N 120.716 120.716 126.286 -5.570 RESID 119 (V): C 171.175 171.175 174.137 -2.962 RESID 119 (V): CA 55.271 55.271 59.371 -4.100 RESID 119 (V): H 7.982 7.982 8.040 -0.058 RESID 120 (H): N 125.052 125.052 124.133 0.919 RESID 120 (H): C 172.599 172.599 173.868 -1.269 RESID 120 (H): CA 53.394 53.394 55.518 -2.124 RESID 120 (H): H 8.935 8.935 8.502 0.433 RESID 121 (E): N 121.453 121.453 123.011 -1.558 RESID 121 (E): C 172.304 172.304 175.561 -3.257 RESID 121 (E): CA 56.090 56.090 56.604 -0.514 RESID 121 (E): H 9.178 9.178 7.871 1.307 RESID 122 (K): N 115.248 115.248 121.005 -5.757 RESID 122 (K): C 171.523 171.523 174.588 -3.065 RESID 122 (K): CA 50.619 50.619 55.448 -4.829 RESID 122 (K): H 8.478 8.478 7.900 0.578 RESID 123 (A): N 120.866 120.866 124.174 -3.308 RESID 123 (A): C 173.219 173.219 177.153 -3.934 RESID 123 (A): CA 48.850 48.850 51.370 -2.520 RESID 123 (A): H 7.796 7.796 8.386 -0.590 RESID 124 (D): N 121.799 121.799 125.428 -3.629 RESID 124 (D): C 174.458 174.458 174.609 -0.151 RESID 124 (D): CA 49.408 49.408 53.111 -3.703 RESID 124 (D): H 10.165 10.165 8.070 2.095 RESID 125 (D): N 129.369 129.369 124.386 4.983 RESID 125 (D): C 175.231 175.231 175.913 -0.682 RESID 125 (D): CA 50.939 50.939 51.859 -0.920 RESID 125 (D): H 10.055 10.055 8.037 2.018 RESID 126 (L): N 117.190 117.190 126.768 -9.578 RESID 126 (L): C 173.964 173.964 176.842 -2.878 RESID 126 (L): H 10.483 10.483 9.265 1.218 RESID 127 (G): N 103.809 103.809 105.405 -1.596 RESID 127 (G): CA 42.878 42.878 44.802 -1.924 RESID 127 (G): H 8.637 8.637 8.661 -0.024 RESID 128 (K): N 118.290 118.290 121.523 -3.233 RESID 128 (K): CA 51.740 51.740 54.948 -3.208 RESID 128 (K): H 7.158 7.158 7.403 -0.245 RESID 129 (G): N 108.507 108.507 107.801 0.706 RESID 129 (G): C 171.524 171.524 175.055 -3.531 RESID 129 (G): CA 42.113 42.113 46.166 -4.053 RESID 129 (G): H 8.913 8.913 8.199 0.714 RESID 130 (G): N 108.537 108.537 107.445 1.092 RESID 130 (G): C 169.994 169.994 173.876 -3.882 RESID 130 (G): CA 42.419 42.419 44.667 -2.248 RESID 130 (G): H 8.723 8.723 8.068 0.655 RESID 131 (N): N 111.951 111.951 117.610 -5.659 RESID 131 (N): C 172.236 172.236 174.434 -2.198 RESID 131 (N): H 7.152 7.152 7.783 -0.631 RESID 132 (E): N 120.461 120.461 120.923 -0.462 RESID 132 (E): C 171.084 171.084 177.634 -6.550 RESID 132 (E): H 8.935 8.935 8.881 0.054 RESID 133 (E): N 120.137 120.137 119.592 0.545 RESID 133 (E): C 176.239 176.239 178.639 -2.400 RESID 133 (E): H 8.775 8.775 8.645 0.130 RESID 134 (S): N 114.981 114.981 114.463 0.518 RESID 134 (S): CA 59.046 59.046 61.594 -2.548 RESID 134 (S): H 8.117 8.117 7.863 0.254 RESID 135 (T): N 102.263 102.263 117.860 -15.597 RESID 135 (T): C 172.804 172.804 175.954 -3.150 RESID 135 (T): CA 60.029 60.029 65.659 -5.630 RESID 135 (T): H 7.206 7.206 8.594 -1.388 RESID 136 (K): N 122.108 122.108 122.333 -0.225 RESID 136 (K): H 7.884 7.884 7.763 0.121 RESID 137 (T): N 105.718 105.718 114.265 -8.547 RESID 137 (T): H 8.630 8.630 8.240 0.390 RESID 138 (G): N 111.372 111.372 110.284 1.088 RESID 138 (G): CA 42.483 42.483 44.864 -2.381 RESID 138 (G): H 7.426 7.426 8.117 -0.691 RESID 139 (N): N 107.496 107.496 119.824 -12.328 RESID 139 (N): H 7.545 7.545 7.967 -0.422 RESID 140 (A): N 114.542 114.542 127.864 -13.322 RESID 140 (A): C 173.571 173.571 176.224 -2.653 RESID 140 (A): H 6.368 6.368 8.277 -1.909 RESID 141 (G): N 105.287 105.287 109.154 -3.867 RESID 141 (G): C 173.542 173.542 175.663 -2.121 RESID 141 (G): H 8.271 8.271 8.725 -0.454 RESID 142 (S): N 118.771 118.771 122.123 -3.352 RESID 142 (S): C 170.188 170.188 175.130 -4.942 RESID 142 (S): H 9.196 9.196 8.634 0.562 RESID 143 (R): N 120.189 120.189 118.137 2.052 RESID 143 (R): C 171.596 171.596 176.154 -4.558 RESID 143 (R): H 8.943 8.943 7.804 1.139 RESID 144 (L): N 122.907 122.907 120.397 2.510 RESID 144 (L): C 174.393 174.393 175.977 -1.584 RESID 144 (L): CA 53.375 53.375 56.145 -2.770 RESID 144 (L): H 8.395 8.395 7.439 0.956 RESID 145 (A): N 114.159 114.159 118.133 -3.974 RESID 145 (A): C 171.752 171.752 175.098 -3.346 RESID 145 (A): CA 48.129 48.129 51.445 -3.316 RESID 145 (A): H 7.356 7.356 7.485 -0.129 RESID 146 (C): N 110.738 110.738 123.204 -12.466 RESID 146 (C): C 170.087 170.087 174.595 -4.508 RESID 146 (C): CA 51.077 51.077 57.320 -6.243 RESID 146 (C): H 9.008 9.008 8.512 0.496 RESID 147 (G): N 106.461 106.461 110.620 -4.159 RESID 147 (G): C 167.909 167.909 172.267 -4.358 RESID 147 (G): CA 42.674 42.674 45.619 -2.945 RESID 147 (G): H 8.018 8.018 8.164 -0.146 RESID 148 (V): N 124.054 124.054 123.154 0.900 RESID 148 (V): C 172.084 172.084 174.842 -2.758 RESID 148 (V): CA 59.635 59.635 62.163 -2.528 RESID 148 (V): H 8.434 8.434 8.468 -0.034 RESID 149 (I): N 126.918 126.918 128.528 -1.610 RESID 149 (I): C 171.804 171.804 175.724 -3.920 RESID 149 (I): CA 59.184 59.184 60.196 -1.012 RESID 149 (I): H 8.613 8.613 8.515 0.098 RESID 150 (G): N 116.493 116.493 115.251 1.242 RESID 150 (G): C 170.188 170.188 171.955 -1.767 RESID 150 (G): CA 40.120 40.120 45.232 -5.112 RESID 150 (G): H 9.283 9.283 7.918 1.365 RESID 151 (I): N 120.189 120.189 122.050 -1.861 RESID 151 (I): C 172.231 172.231 173.747 -1.516 RESID 151 (I): CA 60.372 60.372 60.196 0.176 RESID 151 (I): H 8.943 8.943 7.872 1.071 RESID 152 (A): N 129.719 129.719 130.507 -0.788 RESID 152 (A): CA 46.772 46.772 51.538 -4.766 RESID 152 (A): H 8.170 8.170 7.591 0.579 N HA C CA CB H RESID 3 (K): 4.360 ----- -2.625 -3.225 ----- 1.044 RESID 4 (A): 0.221 ----- -3.299 -2.749 ----- 0.926 RESID 5 (V): 5.005 ----- -6.230 -3.180 ----- 1.819 RESID 6 (A): -1.286 ----- -4.941 -3.011 ----- 0.695 RESID 7 (V): 4.391 ----- -1.971 -2.324 ----- 0.865 RESID 8 (L): -1.743 ----- -4.375 -2.069 ----- 0.206 RESID 9 (K): -0.282 ----- -2.144 -2.882 ----- -0.636 RESID 10 (G): -0.284 ----- -3.188 -2.811 ----- 0.340 RESID 11 (D): 0.981 ----- -3.822 -3.976 ----- 0.071 RESID 12 (G): 1.813 ----- ----- -2.251 ----- 0.079 RESID 13 (P): ----- ----- -1.548 ----- ----- ----- RESID 14 (V): -3.609 ----- -1.324 -0.753 ----- -0.931 RESID 15 (Q): -5.108 ----- -3.273 -3.223 ----- -0.299 RESID 16 (G): -2.027 ----- -4.182 -1.511 ----- -0.119 RESID 17 (I): 2.197 ----- -2.700 -1.525 ----- -0.523 RESID 18 (I): -0.879 ----- -6.159 -6.042 ----- 0.399 RESID 19 (N): -0.519 ----- -4.957 -2.693 ----- -0.145 RESID 20 (F): -3.746 ----- -0.622 -3.620 ----- 0.238 RESID 21 (E): 3.279 ----- -5.051 -1.499 ----- 0.921 RESID 22 (Q): 7.321 ----- ----- -4.657 ----- 0.678 RESID 23 (K): 2.749 ----- ----- 2.192 ----- 0.388 RESID 24 (E): ----- ----- ----- -7.364 ----- ----- RESID 25 (S): ----- ----- ----- -0.038 ----- ----- RESID 27 (G): -0.425 ----- ----- -1.766 ----- -0.576 RESID 28 (P): ----- ----- -2.827 ----- ----- ----- RESID 29 (V): 3.628 ----- -3.160 -2.215 ----- 0.887 RESID 30 (K): -0.302 ----- -3.492 -3.568 ----- 0.784 RESID 31 (V): 4.798 ----- -2.076 -2.532 ----- 1.453 RESID 32 (W): -0.296 ----- -4.216 -3.815 ----- 0.431 RESID 33 (G): -3.700 ----- -3.350 -3.121 ----- 0.690 RESID 34 (S): -3.874 ----- -3.004 -3.744 ----- -0.209 RESID 35 (I): -1.494 ----- -3.764 -2.810 ----- 0.265 RESID 36 (K): -4.341 ----- -2.784 -2.878 ----- 0.161 RESID 37 (G): -3.916 ----- -0.644 -0.915 ----- -0.182 RESID 38 (L): 1.838 ----- -2.336 -4.196 ----- -0.372 RESID 39 (T): 0.216 ----- -1.105 -3.892 ----- 0.689 RESID 40 (E): 3.593 ----- -3.129 -2.050 ----- 0.536 RESID 41 (G): 5.990 ----- -2.711 -4.095 ----- 0.699 RESID 42 (L): 1.615 ----- -2.008 -2.928 ----- -0.286 RESID 43 (H): -4.168 ----- -1.761 -4.841 ----- 1.167 RESID 44 (G): -2.499 ----- -3.439 -1.005 ----- 0.788 RESID 45 (F): 6.646 ----- ----- -1.940 ----- -0.758 RESID 46 (H): -4.937 ----- -1.708 -4.895 ----- -0.244 RESID 47 (V): -0.222 ----- 0.866 -2.963 ----- 1.617 RESID 48 (H): 8.553 ----- -2.675 -2.665 ----- 1.426 RESID 49 (E): -6.064 ----- -2.811 1.428 ----- -0.186 RESID 50 (F): -11.788 ----- -1.053 -4.915 ----- 0.451 RESID 51 (G): 7.937 ----- -5.025 ----- ----- 1.811 RESID 52 (D): -9.469 ----- ----- -5.857 ----- -2.858 RESID 53 (N): 10.886 ----- ----- -5.135 ----- 1.324 RESID 54 (T): ----- ----- -6.024 ----- ----- ----- RESID 55 (A): 6.417 ----- -2.895 -6.611 ----- 0.170 RESID 56 (G): 1.531 ----- -1.658 -2.542 ----- -0.046 RESID 57 (C): -5.329 ----- -0.092 -7.107 ----- 0.703 RESID 58 (T): -0.010 ----- ----- -6.861 ----- 0.096 RESID 59 (S): ----- ----- -4.185 -4.812 ----- ----- RESID 60 (A): -2.442 ----- ----- -2.667 ----- -0.758 RESID 61 (G): -6.613 ----- ----- -2.045 ----- 0.226 RESID 62 (P): ----- ----- -3.562 ----- ----- ----- RESID 63 (H): -4.024 ----- ----- -3.127 ----- -0.324 RESID 64 (F): ----- ----- -2.395 ----- ----- ----- RESID 65 (N): 7.251 ----- ----- -1.798 ----- 0.756 RESID 67 (L): -2.314 ----- -5.810 -6.907 ----- -0.247 RESID 68 (S): -1.815 ----- ----- -4.946 ----- -1.023 RESID 69 (R): 4.254 ----- -1.890 -6.502 ----- 0.240 RESID 70 (K): 2.030 ----- -3.897 -4.860 ----- 1.101 RESID 71 (H): -2.258 ----- -1.724 -2.279 ----- -0.946 RESID 72 (G): 1.935 ----- -3.632 -3.634 ----- -1.115 RESID 73 (G): -1.473 ----- ----- -3.866 ----- 1.390 RESID 74 (P): ----- ----- -1.147 ----- ----- ----- RESID 75 (K): -3.659 ----- -2.849 -6.761 ----- 0.888 RESID 76 (D): 3.632 ----- -2.233 -4.207 ----- -0.501 RESID 77 (E): 5.258 ----- -2.195 -1.486 ----- 0.413 RESID 78 (E): 0.548 ----- -7.646 -6.732 ----- -0.695 RESID 79 (R): 5.628 ----- -2.844 -5.562 ----- -0.776 RESID 80 (H): 0.930 ----- ----- -8.364 ----- 0.042 RESID 81 (V): ----- ----- -2.410 ----- ----- ----- RESID 82 (G): -10.315 ----- -1.847 -1.332 ----- 1.235 RESID 83 (D): -4.643 ----- -5.710 0.044 ----- -0.846 RESID 84 (L): -5.112 ----- -2.065 -3.339 ----- -0.381 RESID 85 (G): -3.021 ----- -4.522 -0.525 ----- 1.095 RESID 86 (N): -0.083 ----- -0.954 -2.647 ----- -0.422 RESID 87 (V): -0.198 ----- -2.850 -5.111 ----- 0.863 RESID 88 (T): 0.026 ----- -2.910 -1.725 ----- 0.488 RESID 89 (A): -2.752 ----- -1.884 -3.973 ----- 1.068 RESID 90 (D): -1.122 ----- -4.448 -5.665 ----- 0.314 RESID 91 (K): -3.649 ----- -2.752 -3.534 ----- -0.466 RESID 92 (D): 1.549 ----- -2.739 -1.994 ----- 0.491 RESID 93 (G): 2.578 ----- -2.970 -0.761 ----- 0.078 RESID 94 (V): 5.447 ----- -1.188 -1.863 ----- -0.121 RESID 95 (A): 3.763 ----- -5.097 -3.116 ----- 1.551 RESID 96 (D): -2.046 ----- -3.523 ----- ----- -0.072 RESID 97 (V): 4.014 ----- -1.074 -3.277 ----- 1.085 RESID 98 (S): 1.545 ----- -3.280 -3.065 ----- 0.601 RESID 99 (I): -1.068 ----- -3.562 -3.940 ----- 1.223 RESID 100 (E): -3.804 ----- -2.990 -3.304 ----- 0.045 RESID 101 (D): 3.693 ----- -3.470 -1.712 ----- 1.302 RESID 102 (S): 0.380 ----- -2.926 -3.036 ----- 0.290 RESID 103 (V): 6.012 ----- ----- -1.131 ----- 0.585 RESID 104 (I): ----- ----- -5.861 -0.563 ----- ----- RESID 105 (S): -8.197 ----- -4.380 -5.425 ----- -0.604 RESID 106 (L): -4.521 ----- ----- ----- ----- -0.363 RESID 107 (S): ----- ----- -1.694 -3.425 ----- ----- RESID 108 (G): -3.185 ----- 0.403 -4.050 ----- 1.208 RESID 109 (D): 0.584 ----- -4.986 ----- ----- 0.166 RESID 110 (H): -3.501 ----- ----- ----- ----- 0.278 RESID 111 (S): -3.453 ----- ----- -5.765 ----- -0.594 RESID 112 (I): 4.450 ----- -3.612 -2.881 ----- 0.123 RESID 113 (I): 0.932 ----- -3.205 -2.417 ----- 0.322 RESID 114 (G): 3.128 ----- -3.990 -2.782 ----- 0.950 RESID 115 (R): -4.180 ----- -5.530 -2.995 ----- -0.707 RESID 116 (T): -7.287 ----- -4.326 -2.794 ----- -2.016 RESID 117 (L): -1.866 ----- -4.277 -4.299 ----- 0.346 RESID 118 (V): -3.598 ----- -4.802 -4.397 ----- 0.761 RESID 119 (V): -5.570 ----- -2.962 -4.100 ----- -0.058 RESID 120 (H): 0.919 ----- -1.269 -2.124 ----- 0.433 RESID 121 (E): -1.558 ----- -3.257 -0.514 ----- 1.307 RESID 122 (K): -5.757 ----- -3.065 -4.829 ----- 0.578 RESID 123 (A): -3.308 ----- -3.934 -2.520 ----- -0.590 RESID 124 (D): -3.629 ----- -0.151 -3.703 ----- 2.095 RESID 125 (D): 4.983 ----- -0.682 -0.920 ----- 2.018 RESID 126 (L): -9.578 ----- -2.878 ----- ----- 1.218 RESID 127 (G): -1.596 ----- ----- -1.924 ----- -0.024 RESID 128 (K): -3.233 ----- ----- -3.208 ----- -0.245 RESID 129 (G): 0.706 ----- -3.531 -4.053 ----- 0.714 RESID 130 (G): 1.092 ----- -3.882 -2.248 ----- 0.655 RESID 131 (N): -5.659 ----- -2.198 ----- ----- -0.631 RESID 132 (E): -0.462 ----- -6.550 ----- ----- 0.054 RESID 133 (E): 0.545 ----- -2.400 ----- ----- 0.130 RESID 134 (S): 0.518 ----- ----- -2.548 ----- 0.254 RESID 135 (T): -15.597 ----- -3.150 -5.630 ----- -1.388 RESID 136 (K): -0.225 ----- ----- ----- ----- 0.121 RESID 137 (T): -8.547 ----- ----- ----- ----- 0.390 RESID 138 (G): 1.088 ----- ----- -2.381 ----- -0.691 RESID 139 (N): -12.328 ----- ----- ----- ----- -0.422 RESID 140 (A): -13.322 ----- -2.653 ----- ----- -1.909 RESID 141 (G): -3.867 ----- -2.121 ----- ----- -0.454 RESID 142 (S): -3.352 ----- -4.942 ----- ----- 0.562 RESID 143 (R): 2.052 ----- -4.558 ----- ----- 1.139 RESID 144 (L): 2.510 ----- -1.584 -2.770 ----- 0.956 RESID 145 (A): -3.974 ----- -3.346 -3.316 ----- -0.129 RESID 146 (C): -12.466 ----- -4.508 -6.243 ----- 0.496 RESID 147 (G): -4.159 ----- -4.358 -2.945 ----- -0.146 RESID 148 (V): 0.900 ----- -2.758 -2.528 ----- -0.034 RESID 149 (I): -1.610 ----- -3.920 -1.012 ----- 0.098 RESID 150 (G): 1.242 ----- -1.767 -5.112 ----- 1.365 RESID 151 (I): -1.861 ----- -1.516 0.176 ----- 1.071 RESID 152 (A): -0.788 ----- ----- -4.766 ----- 0.579 DATA CS_STAT_INFO N RMS: 4.696 ppm Count: 136 Average Difference: 0.918 +/- 4.622 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.429 ppm Count: 120 Average Difference: 3.081 +/- 1.513 ppm DATA CS_STAT_INFO CA RMS: 3.731 ppm Count: 125 Average Difference: 3.250 +/- 1.841 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.844 ppm Count: 136 Average Difference: -0.254 +/- 0.808 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.851 -3.712 RESID 3 (K): N 123.998 123.998 117.945 6.053 RESID 3 (K): C 171.607 171.607 174.163 -2.556 RESID 3 (K): CA 51.178 51.178 54.495 -3.317 RESID 3 (K): H 8.666 8.666 7.441 1.225 RESID 4 (A): N 123.295 123.295 123.396 -0.101 RESID 4 (A): C 172.145 172.145 175.440 -3.295 RESID 4 (A): CA 47.504 47.504 50.554 -3.050 RESID 4 (A): H 9.116 9.116 8.437 0.679 RESID 5 (V): N 121.466 121.466 120.148 1.318 RESID 5 (V): C 167.836 167.836 174.114 -6.278 RESID 5 (V): CA 56.875 56.875 61.233 -4.359 RESID 5 (V): H 9.545 9.545 8.965 0.580 RESID 6 (A): N 125.984 125.984 129.708 -3.724 RESID 6 (A): C 171.607 171.607 176.250 -4.643 RESID 6 (A): CA 47.471 47.471 49.740 -2.269 RESID 6 (A): H 9.177 9.177 8.237 0.940 RESID 7 (V): N 123.600 123.600 118.562 5.038 RESID 7 (V): C 172.244 172.244 174.101 -1.857 RESID 7 (V): CA 58.476 58.476 60.267 -1.791 RESID 7 (V): H 9.116 9.116 7.937 1.179 RESID 8 (L): N 126.455 126.455 127.363 -0.908 RESID 8 (L): C 172.557 172.557 175.905 -3.348 RESID 8 (L): CA 51.052 51.052 53.934 -2.882 RESID 8 (L): H 8.916 8.916 8.298 0.618 RESID 9 (K): N 120.820 120.820 123.191 -2.371 RESID 9 (K): C 172.509 172.509 174.867 -2.358 RESID 9 (K): CA 51.897 51.897 56.156 -4.259 RESID 9 (K): H 8.315 8.315 8.546 -0.231 RESID 10 (G): N 111.249 111.249 112.642 -1.393 RESID 10 (G): C 169.847 169.847 173.175 -3.328 RESID 10 (G): CA 42.275 42.275 45.350 -3.075 RESID 10 (G): H 8.968 8.968 8.390 0.578 RESID 11 (D): N 120.904 120.904 120.997 -0.093 RESID 11 (D): C 173.132 173.132 177.402 -4.270 RESID 11 (D): CA 51.317 51.317 55.802 -4.485 RESID 11 (D): H 8.745 8.745 8.352 0.393 RESID 12 (G): N 109.862 109.862 107.991 1.871 RESID 12 (G): CA 41.200 41.200 43.690 -2.490 RESID 12 (G): H 7.985 7.985 8.428 -0.443 RESID 13 (P): C 173.640 173.640 175.665 -2.025 RESID 14 (V): N 120.414 120.414 117.966 2.448 RESID 14 (V): C 172.804 172.804 174.085 -1.281 RESID 14 (V): CA 59.884 59.884 60.056 -0.172 RESID 14 (V): H 7.476 7.476 8.026 -0.550 RESID 15 (Q): N 122.664 122.664 126.182 -3.518 RESID 15 (Q): C 171.168 171.168 174.142 -2.974 RESID 15 (Q): CA 50.679 50.679 54.336 -3.657 RESID 15 (Q): H 7.938 7.938 8.888 -0.950 RESID 16 (G): N 107.018 107.018 111.229 -4.211 RESID 16 (G): C 167.726 167.726 171.892 -4.166 RESID 16 (G): CA 43.625 43.625 45.107 -1.482 RESID 16 (G): H 8.288 8.288 8.404 -0.116 RESID 17 (I): N 120.248 120.248 115.254 4.994 RESID 17 (I): C 171.194 171.194 173.539 -2.345 RESID 17 (I): CA 58.497 58.497 60.128 -1.631 RESID 17 (I): H 7.948 7.948 8.161 -0.213 RESID 18 (I): N 125.851 125.851 124.459 1.392 RESID 18 (I): C 168.889 168.889 173.411 -4.522 RESID 18 (I): CA 53.431 53.431 59.109 -5.678 RESID 18 (I): H 8.725 8.725 8.052 0.673 RESID 19 (N): N 123.256 123.256 125.820 -2.564 RESID 19 (N): C 168.903 168.903 173.120 -4.217 RESID 19 (N): CA 49.088 49.088 51.478 -2.390 RESID 19 (N): H 8.727 8.727 8.214 0.513 RESID 20 (F): N 113.849 113.849 123.755 -9.906 RESID 20 (F): C 173.219 173.219 173.401 -0.182 RESID 20 (F): CA 52.058 52.058 55.984 -3.926 RESID 20 (F): H 8.399 8.399 8.552 -0.153 RESID 21 (E): N 121.454 121.454 124.493 -3.039 RESID 21 (E): C 170.280 170.280 174.704 -4.424 RESID 21 (E): CA 53.044 53.044 53.710 -0.666 RESID 21 (E): H 9.526 9.526 7.822 1.704 RESID 22 (Q): N 130.340 130.340 122.166 8.174 RESID 22 (Q): CA 51.180 51.180 54.815 -3.635 RESID 22 (Q): H 9.305 9.305 8.523 0.782 RESID 23 (K): N 128.657 128.657 125.065 3.592 RESID 23 (K): CA 57.241 57.241 54.738 2.503 RESID 23 (K): H 9.088 9.088 8.987 0.101 RESID 24 (E): CA 51.392 51.392 59.535 -8.143 RESID 25 (S): CA 58.078 58.078 57.825 0.252 RESID 27 (G): N 108.125 108.125 111.016 -2.891 RESID 27 (G): CA 42.925 42.925 44.488 -1.563 RESID 27 (G): H 8.032 8.032 7.946 0.086 RESID 28 (P): C 173.128 173.128 175.859 -2.731 RESID 29 (V): N 121.267 121.267 125.009 -3.742 RESID 29 (V): C 172.198 172.198 175.305 -3.107 RESID 29 (V): CA 57.720 57.720 61.631 -3.911 RESID 29 (V): H 9.089 9.089 8.478 0.611 RESID 30 (K): N 127.589 127.589 130.183 -2.594 RESID 30 (K): C 172.098 172.098 174.745 -2.647 RESID 30 (K): CA 52.642 52.642 55.396 -2.754 RESID 30 (K): H 9.200 9.200 8.925 0.275 RESID 31 (V): N 126.037 126.037 117.813 8.224 RESID 31 (V): C 172.244 172.244 174.551 -2.307 RESID 31 (V): CA 57.139 57.139 58.802 -1.663 RESID 31 (V): H 9.282 9.282 8.348 0.934 RESID 32 (W): N 125.414 125.414 122.157 3.257 RESID 32 (W): C 170.156 170.156 173.858 -3.702 RESID 32 (W): CA 53.137 53.137 55.506 -2.369 RESID 32 (W): H 8.983 8.983 8.101 0.882 RESID 33 (G): N 107.848 107.848 110.051 -2.203 RESID 33 (G): C 168.400 168.400 172.456 -4.056 RESID 33 (G): CA 41.567 41.567 44.932 -3.365 RESID 33 (G): H 8.360 8.360 8.525 -0.165 RESID 34 (S): N 114.377 114.377 117.682 -3.305 RESID 34 (S): C 169.618 169.618 173.190 -3.572 RESID 34 (S): CA 53.875 53.875 56.961 -3.086 RESID 34 (S): H 7.838 7.838 8.438 -0.600 RESID 35 (I): N 123.149 123.149 124.868 -1.719 RESID 35 (I): C 169.713 169.713 175.213 -5.500 RESID 35 (I): CA 56.769 56.769 59.319 -2.550 RESID 35 (I): H 8.496 8.496 8.507 -0.011 RESID 36 (K): N 123.803 123.803 125.336 -1.533 RESID 36 (K): C 172.260 172.260 175.514 -3.254 RESID 36 (K): CA 51.150 51.150 54.714 -3.564 RESID 36 (K): H 9.091 9.091 9.013 0.078 RESID 37 (G): N 105.495 105.495 108.464 -2.969 RESID 37 (G): C 171.641 171.641 172.503 -0.862 RESID 37 (G): CA 42.361 42.361 44.779 -2.418 RESID 37 (G): H 8.237 8.237 8.134 0.103 RESID 38 (L): N 120.966 120.966 117.085 3.881 RESID 38 (L): C 174.112 174.112 177.187 -3.075 RESID 38 (L): CA 50.471 50.471 54.766 -4.295 RESID 38 (L): H 8.156 8.156 8.392 -0.236 RESID 39 (T): N 110.363 110.363 111.679 -1.316 RESID 39 (T): C 173.102 173.102 174.577 -1.475 RESID 39 (T): CA 58.194 58.194 62.870 -4.676 RESID 39 (T): H 8.660 8.660 8.113 0.547 RESID 40 (E): N 125.818 125.818 125.897 -0.079 RESID 40 (E): C 173.134 173.134 174.300 -1.166 RESID 40 (E): CA 54.356 54.356 56.400 -2.044 RESID 40 (E): H 8.804 8.804 9.048 -0.244 RESID 41 (G): N 113.875 113.875 112.271 1.604 RESID 41 (G): C 170.046 170.046 172.764 -2.718 RESID 41 (G): CA 40.054 40.054 45.242 -5.188 RESID 41 (G): H 8.763 8.763 8.362 0.401 RESID 42 (L): N 120.137 120.137 123.298 -3.161 RESID 42 (L): C 174.218 174.218 177.015 -2.797 RESID 42 (L): CA 52.155 52.155 55.428 -3.273 RESID 42 (L): H 8.313 8.313 8.335 -0.022 RESID 43 (H): N 114.385 114.385 112.194 2.191 RESID 43 (H): C 171.504 171.504 173.929 -2.425 RESID 43 (H): CA 50.985 50.985 55.652 -4.667 RESID 43 (H): H 8.712 8.712 7.551 1.161 RESID 44 (G): N 108.872 108.872 106.467 2.405 RESID 44 (G): C 168.656 168.656 172.136 -3.480 RESID 44 (G): CA 44.195 44.195 45.851 -1.656 RESID 44 (G): H 8.875 8.875 9.255 -0.380 RESID 45 (F): N 126.439 126.439 116.366 10.073 RESID 45 (F): CA 53.098 53.098 55.672 -2.574 RESID 45 (F): H 8.111 8.111 8.237 -0.126 RESID 46 (H): N 115.353 115.353 118.588 -3.235 RESID 46 (H): C 172.415 172.415 174.054 -1.639 RESID 46 (H): CA 49.206 49.206 55.077 -5.871 RESID 46 (H): H 8.107 8.107 8.147 -0.040 RESID 47 (V): N 120.548 120.548 114.532 6.016 RESID 47 (V): C 173.900 173.900 173.565 0.335 RESID 47 (V): CA 58.792 58.792 62.449 -3.657 RESID 47 (V): H 9.366 9.366 8.237 1.129 RESID 48 (H): N 129.236 129.236 123.046 6.190 RESID 48 (H): C 171.084 171.084 173.241 -2.157 RESID 48 (H): CA 52.756 52.756 55.818 -3.062 RESID 48 (H): H 10.210 10.210 8.091 2.119 RESID 49 (E): N 118.119 118.119 123.490 -5.371 RESID 49 (E): C 171.635 171.635 174.525 -2.890 RESID 49 (E): CA 57.759 57.759 55.655 2.104 RESID 49 (E): H 8.492 8.492 8.106 0.386 RESID 50 (F): N 110.329 110.329 125.473 -15.144 RESID 50 (F): C 175.252 175.252 173.774 1.478 RESID 50 (F): CA 52.900 52.900 58.275 -5.375 RESID 50 (F): H 8.580 8.580 7.876 0.704 RESID 51 (G): N 119.251 119.251 112.417 6.834 RESID 51 (G): C 168.248 168.248 172.811 -4.563 RESID 51 (G): H 10.208 10.208 7.716 2.492 RESID 52 (D): N 114.958 114.958 122.700 -7.742 RESID 52 (D): CA 48.891 48.891 54.853 -5.962 RESID 52 (D): H 5.834 5.834 8.083 -2.249 RESID 53 (N): N 128.224 128.224 114.401 13.823 RESID 53 (N): CA 48.233 48.233 52.072 -3.839 RESID 53 (N): H 9.360 9.360 7.984 1.376 RESID 54 (T): C 168.656 168.656 173.802 -5.146 RESID 55 (A): N 126.661 126.661 121.744 4.917 RESID 55 (A): C 174.185 174.185 176.220 -2.035 RESID 55 (A): CA 46.155 46.155 51.083 -4.928 RESID 55 (A): H 8.390 8.390 7.689 0.701 RESID 56 (G): N 107.903 107.903 106.351 1.552 RESID 56 (G): C 171.578 171.578 173.216 -1.638 RESID 56 (G): CA 42.580 42.580 45.299 -2.719 RESID 56 (G): H 7.282 7.282 7.448 -0.166 RESID 57 (C): N 117.952 117.952 124.182 -6.230 RESID 57 (C): C 175.209 175.209 176.446 -1.237 RESID 57 (C): CA 49.088 49.088 55.473 -6.385 RESID 57 (C): H 8.900 8.900 8.697 0.203 RESID 58 (T): N 119.852 119.852 117.767 2.085 RESID 58 (T): CA 58.239 58.239 65.958 -7.719 RESID 58 (T): H 8.505 8.505 9.233 -0.728 RESID 59 (S): C 170.763 170.763 174.707 -3.944 RESID 59 (S): CA 55.609 55.609 61.098 -5.489 RESID 60 (A): N 119.753 119.753 120.882 -1.129 RESID 60 (A): CA 49.940 49.940 52.215 -2.275 RESID 60 (A): H 6.898 6.898 7.890 -0.992 RESID 61 (G): N 101.351 101.351 107.091 -5.740 RESID 61 (G): CA 42.805 42.805 46.681 -3.876 RESID 61 (G): H 7.730 7.730 7.703 0.027 RESID 62 (P): C 172.276 172.276 175.950 -3.674 RESID 63 (H): N 115.023 115.023 120.615 -5.592 RESID 63 (H): CA 52.119 52.119 56.157 -4.038 RESID 63 (H): H 7.474 7.474 7.791 -0.317 RESID 64 (F): C 171.731 171.731 173.422 -1.691 RESID 65 (N): N 126.978 126.978 121.814 5.164 RESID 65 (N): CA 47.753 47.753 50.282 -2.529 RESID 65 (N): H 9.426 9.426 8.335 1.091 RESID 67 (L): N 117.937 117.937 116.677 1.260 RESID 67 (L): C 172.580 172.580 177.603 -5.023 RESID 67 (L): CA 50.911 50.911 56.639 -5.728 RESID 67 (L): H 7.720 7.720 8.337 -0.617 RESID 68 (S): N 110.842 110.842 113.578 -2.736 RESID 68 (S): CA 55.953 55.953 59.633 -3.680 RESID 68 (S): H 7.428 7.428 7.565 -0.137 RESID 69 (R): N 120.782 120.782 120.297 0.485 RESID 69 (R): C 173.381 173.381 175.984 -2.603 RESID 69 (R): CA 50.543 50.543 55.575 -5.032 RESID 69 (R): H 8.508 8.508 7.914 0.594 RESID 70 (K): N 118.055 118.055 118.461 -0.406 RESID 70 (K): C 169.994 169.994 174.122 -4.128 RESID 70 (K): CA 52.596 52.596 59.032 -6.436 RESID 70 (K): H 8.745 8.745 8.417 0.328 RESID 71 (H): N 111.871 111.871 114.006 -2.135 RESID 71 (H): C 171.534 171.534 173.184 -1.650 RESID 71 (H): CA 52.549 52.549 54.623 -2.074 RESID 71 (H): H 7.152 7.152 7.910 -0.758 RESID 72 (G): N 112.910 112.910 111.114 1.796 RESID 72 (G): C 168.634 168.634 172.777 -4.143 RESID 72 (G): CA 41.274 41.274 44.893 -3.619 RESID 72 (G): H 7.209 7.209 8.067 -0.858 RESID 73 (G): N 105.207 105.207 107.123 -1.916 RESID 73 (G): CA 41.221 41.221 43.252 -2.031 RESID 73 (G): H 8.789 8.789 7.978 0.811 RESID 74 (P): C 175.753 175.753 176.448 -0.695 RESID 75 (K): N 114.868 114.868 117.218 -2.350 RESID 75 (K): C 173.640 173.640 175.605 -1.965 RESID 75 (K): CA 51.103 51.103 56.938 -5.835 RESID 75 (K): H 8.651 8.651 8.253 0.398 RESID 76 (D): N 120.414 120.414 116.212 4.202 RESID 76 (D): C 172.557 172.557 173.850 -1.293 RESID 76 (D): CA 51.309 51.309 53.541 -2.232 RESID 76 (D): H 7.461 7.461 7.548 -0.087 RESID 77 (E): N 120.820 120.820 120.842 -0.022 RESID 77 (E): C 174.101 174.101 174.720 -0.619 RESID 77 (E): CA 55.513 55.513 54.780 0.733 RESID 77 (E): H 8.315 8.315 8.582 -0.267 RESID 78 (E): N 119.251 119.251 123.864 -4.613 RESID 78 (E): C 168.285 168.285 174.615 -6.330 RESID 78 (E): CA 52.078 52.078 56.949 -4.871 RESID 78 (E): H 8.109 8.109 8.455 -0.346 RESID 79 (R): N 118.991 118.991 122.152 -3.161 RESID 79 (R): C 172.123 172.123 175.330 -3.207 RESID 79 (R): CA 51.074 51.074 57.065 -5.991 RESID 79 (R): H 6.999 6.999 8.552 -1.553 RESID 80 (H): N 118.000 118.000 115.538 2.462 RESID 80 (H): CA 49.953 49.953 56.504 -6.551 RESID 80 (H): H 8.355 8.355 8.806 -0.451 RESID 81 (V): C 173.460 173.460 173.884 -0.424 RESID 82 (G): N 97.322 97.322 108.537 -11.215 RESID 82 (G): C 170.370 170.370 173.118 -2.748 RESID 82 (G): CA 42.688 42.688 44.066 -1.378 RESID 82 (G): H 8.487 8.487 8.978 -0.491 RESID 83 (D): N 120.890 120.890 120.909 -0.019 RESID 83 (D): C 168.737 168.737 175.430 -6.693 RESID 83 (D): CA 52.918 52.918 53.836 -0.918 RESID 83 (D): H 7.127 7.127 8.369 -1.242 RESID 84 (L): N 120.154 120.154 122.057 -1.903 RESID 84 (L): C 173.212 173.212 175.275 -2.063 RESID 84 (L): CA 50.433 50.433 54.396 -3.963 RESID 84 (L): H 7.128 7.128 8.500 -1.372 RESID 85 (G): N 106.867 106.867 110.154 -3.287 RESID 85 (G): C 167.654 167.654 172.126 -4.472 RESID 85 (G): CA 43.011 43.011 44.668 -1.657 RESID 85 (G): H 8.260 8.260 7.368 0.892 RESID 86 (N): N 117.454 117.454 120.741 -3.287 RESID 86 (N): C 173.942 173.942 174.172 -0.230 RESID 86 (N): CA 49.266 49.266 53.122 -3.856 RESID 86 (N): H 8.041 8.041 8.333 -0.292 RESID 87 (V): N 113.370 113.370 125.039 -11.669 RESID 87 (V): C 171.526 171.526 174.742 -3.216 RESID 87 (V): CA 55.708 55.708 61.549 -5.841 RESID 87 (V): H 8.960 8.960 8.482 0.478 RESID 88 (T): N 117.939 117.939 117.119 0.820 RESID 88 (T): C 170.367 170.367 173.184 -2.817 RESID 88 (T): CA 58.694 58.694 60.745 -2.051 RESID 88 (T): H 8.681 8.681 8.019 0.662 RESID 89 (A): N 128.674 128.674 129.788 -1.114 RESID 89 (A): C 174.480 174.480 175.999 -1.519 RESID 89 (A): CA 46.369 46.369 50.296 -3.927 RESID 89 (A): H 9.377 9.377 8.764 0.613 RESID 90 (D): N 124.235 124.235 123.784 0.451 RESID 90 (D): C 173.825 173.825 176.521 -2.696 RESID 90 (D): CA 49.347 49.347 54.685 -5.338 RESID 90 (D): H 8.455 8.455 8.745 -0.290 RESID 91 (K): N 114.942 114.942 120.511 -5.569 RESID 91 (K): C 174.101 174.101 176.339 -2.238 RESID 91 (K): CA 55.279 55.279 58.563 -3.284 RESID 91 (K): H 8.231 8.231 8.423 -0.192 RESID 92 (D): N 119.251 119.251 115.403 3.848 RESID 92 (D): C 173.020 173.020 175.319 -2.299 RESID 92 (D): CA 51.127 51.127 54.099 -2.972 RESID 92 (D): H 8.109 8.109 8.250 -0.141 RESID 93 (G): N 110.868 110.868 107.800 3.068 RESID 93 (G): C 169.706 169.706 173.299 -3.593 RESID 93 (G): CA 43.763 43.763 45.262 -1.499 RESID 93 (G): H 8.405 8.405 8.139 0.266 RESID 94 (V): N 118.755 118.755 114.406 4.349 RESID 94 (V): C 173.510 173.510 173.884 -0.374 RESID 94 (V): CA 58.185 58.185 59.786 -1.601 RESID 94 (V): H 7.814 7.814 7.656 0.158 RESID 95 (A): N 131.313 131.313 129.293 2.020 RESID 95 (A): C 171.635 171.635 176.572 -4.937 RESID 95 (A): CA 46.914 46.914 50.124 -3.210 RESID 95 (A): H 9.763 9.763 8.273 1.490 RESID 96 (D): N 125.170 125.170 123.714 1.456 RESID 96 (D): C 172.336 172.336 175.526 -3.190 RESID 96 (D): H 8.515 8.515 8.100 0.415 RESID 97 (V): N 125.879 125.879 126.012 -0.133 RESID 97 (V): C 173.488 173.488 175.862 -2.374 RESID 97 (V): CA 58.243 58.243 61.335 -3.092 RESID 97 (V): H 8.703 8.703 8.061 0.642 RESID 98 (S): N 123.017 123.017 124.939 -1.922 RESID 98 (S): C 169.715 169.715 173.655 -3.940 RESID 98 (S): CA 55.068 55.068 58.697 -3.630 RESID 98 (S): H 8.784 8.784 8.262 0.522 RESID 99 (I): N 125.807 125.807 126.944 -1.137 RESID 99 (I): C 171.321 171.321 175.619 -4.298 RESID 99 (I): CA 57.155 57.155 61.519 -4.364 RESID 99 (I): H 9.411 9.411 8.298 1.113 RESID 100 (E): N 124.068 124.068 126.900 -2.832 RESID 100 (E): C 172.098 172.098 174.574 -2.476 RESID 100 (E): CA 52.290 52.290 54.458 -2.168 RESID 100 (E): H 8.652 8.652 8.538 0.114 RESID 101 (D): N 126.109 126.109 120.341 5.768 RESID 101 (D): C 171.144 171.144 176.183 -5.039 RESID 101 (D): CA 51.419 51.419 53.684 -2.265 RESID 101 (D): H 9.317 9.317 8.409 0.908 RESID 102 (S): N 118.470 118.470 117.459 1.011 RESID 102 (S): C 171.596 171.596 174.462 -2.866 RESID 102 (S): CA 55.245 55.245 57.362 -2.117 RESID 102 (S): H 8.933 8.933 8.326 0.607 RESID 103 (V): N 123.179 123.179 118.983 4.196 RESID 103 (V): CA 61.450 61.450 64.991 -3.541 RESID 103 (V): H 8.148 8.148 9.209 -1.061 RESID 104 (I): C 169.576 169.576 174.728 -5.152 RESID 104 (I): CA 60.194 60.194 61.232 -1.038 RESID 105 (S): N 107.618 107.618 113.944 -6.326 RESID 105 (S): C 170.046 170.046 173.201 -3.155 RESID 105 (S): CA 52.550 52.550 57.513 -4.963 RESID 105 (S): H 6.988 6.988 8.776 -1.788 RESID 106 (L): N 120.137 120.137 117.065 3.072 RESID 106 (L): H 8.313 8.313 7.994 0.319 RESID 107 (S): C 170.701 170.701 174.114 -3.413 RESID 107 (S): CA 54.540 54.540 58.997 -4.457 RESID 108 (G): N 107.603 107.603 110.986 -3.383 RESID 108 (G): C 173.128 173.128 172.751 0.377 RESID 108 (G): CA 41.287 41.287 44.569 -3.282 RESID 108 (G): H 8.717 8.717 7.799 0.918 RESID 109 (D): N 120.664 120.664 123.466 -2.802 RESID 109 (D): C 171.904 171.904 176.867 -4.963 RESID 109 (D): H 9.019 9.019 9.570 -0.551 RESID 110 (H): N 116.324 116.324 119.122 -2.798 RESID 110 (H): H 9.283 9.283 9.061 0.222 RESID 111 (S): N 110.225 110.225 107.855 2.370 RESID 111 (S): CA 54.681 54.681 57.706 -3.025 RESID 111 (S): H 7.156 7.156 7.571 -0.415 RESID 112 (I): N 117.053 117.053 121.183 -4.130 RESID 112 (I): C 171.419 171.419 174.947 -3.528 RESID 112 (I): CA 57.239 57.239 60.208 -2.969 RESID 112 (I): H 7.837 7.837 8.622 -0.785 RESID 113 (I): N 121.032 121.032 121.335 -0.303 RESID 113 (I): C 173.604 173.604 175.737 -2.133 RESID 113 (I): CA 58.318 58.318 60.691 -2.373 RESID 113 (I): H 7.592 7.592 7.534 0.058 RESID 114 (G): N 112.661 112.661 112.017 0.644 RESID 114 (G): C 169.739 169.739 173.060 -3.321 RESID 114 (G): CA 41.910 41.910 45.595 -3.685 RESID 114 (G): H 9.575 9.575 8.695 0.880 RESID 115 (R): N 118.398 118.398 116.871 1.527 RESID 115 (R): C 171.079 171.079 175.200 -4.121 RESID 115 (R): CA 51.663 51.663 53.437 -1.774 RESID 115 (R): H 7.464 7.464 7.448 0.016 RESID 116 (T): N 112.218 112.218 114.129 -1.911 RESID 116 (T): C 169.821 169.821 174.835 -5.014 RESID 116 (T): CA 59.633 59.633 59.697 -0.064 RESID 116 (T): H 6.677 6.677 8.937 -2.260 RESID 117 (L): N 129.477 129.477 122.722 6.755 RESID 117 (L): C 171.126 171.126 174.603 -3.477 RESID 117 (L): CA 50.415 50.415 54.133 -3.718 RESID 117 (L): H 8.799 8.799 9.032 -0.233 RESID 118 (V): N 125.091 125.091 127.384 -2.293 RESID 118 (V): C 170.267 170.267 175.469 -5.202 RESID 118 (V): CA 58.139 58.139 62.389 -4.250 RESID 118 (V): H 8.906 8.906 7.861 1.045 RESID 119 (V): N 120.716 120.716 126.295 -5.579 RESID 119 (V): C 171.175 171.175 173.540 -2.365 RESID 119 (V): CA 55.271 55.271 59.678 -4.407 RESID 119 (V): H 7.982 7.982 7.609 0.373 RESID 120 (H): N 125.052 125.052 118.228 6.824 RESID 120 (H): C 172.599 172.599 173.923 -1.324 RESID 120 (H): CA 53.394 53.394 55.072 -1.678 RESID 120 (H): H 8.935 8.935 8.349 0.586 RESID 121 (E): N 121.453 121.453 121.652 -0.199 RESID 121 (E): C 172.304 172.304 175.434 -3.130 RESID 121 (E): CA 56.090 56.090 56.131 -0.041 RESID 121 (E): H 9.178 9.178 8.816 0.362 RESID 122 (K): N 115.248 115.248 121.398 -6.150 RESID 122 (K): C 171.523 171.523 174.704 -3.181 RESID 122 (K): CA 50.619 50.619 54.826 -4.207 RESID 122 (K): H 8.478 8.478 7.903 0.575 RESID 123 (A): N 120.866 120.866 123.710 -2.844 RESID 123 (A): C 173.219 173.219 176.929 -3.710 RESID 123 (A): CA 48.850 48.850 50.908 -2.058 RESID 123 (A): H 7.796 7.796 8.384 -0.588 RESID 124 (D): N 121.799 121.799 125.813 -4.014 RESID 124 (D): C 174.458 174.458 176.565 -2.107 RESID 124 (D): CA 49.408 49.408 54.937 -5.529 RESID 124 (D): H 10.165 10.165 8.395 1.770 RESID 125 (D): N 129.369 129.369 127.785 1.584 RESID 125 (D): C 175.231 175.231 176.621 -1.390 RESID 125 (D): CA 50.939 50.939 54.391 -3.452 RESID 125 (D): H 10.055 10.055 8.167 1.888 RESID 126 (L): N 117.190 117.190 124.552 -7.362 RESID 126 (L): C 173.964 173.964 178.575 -4.611 RESID 126 (L): H 10.483 10.483 8.345 2.138 RESID 127 (G): N 103.809 103.809 102.553 1.256 RESID 127 (G): CA 42.878 42.878 45.126 -2.248 RESID 127 (G): H 8.637 8.637 7.987 0.650 RESID 128 (K): N 118.290 118.290 119.814 -1.524 RESID 128 (K): CA 51.740 51.740 56.881 -5.141 RESID 128 (K): H 7.158 7.158 8.266 -1.108 RESID 129 (G): N 108.507 108.507 107.516 0.991 RESID 129 (G): C 171.524 171.524 174.900 -3.376 RESID 129 (G): CA 42.113 42.113 46.507 -4.394 RESID 129 (G): H 8.913 8.913 9.116 -0.203 RESID 130 (G): N 108.537 108.537 109.284 -0.747 RESID 130 (G): C 169.994 169.994 173.043 -3.049 RESID 130 (G): CA 42.419 42.419 45.143 -2.724 RESID 130 (G): H 8.723 8.723 8.474 0.249 RESID 131 (N): N 111.951 111.951 117.513 -5.562 RESID 131 (N): C 172.236 172.236 174.106 -1.870 RESID 131 (N): H 7.152 7.152 7.771 -0.619 RESID 132 (E): N 120.461 120.461 119.953 0.508 RESID 132 (E): C 171.084 171.084 178.043 -6.959 RESID 132 (E): H 8.935 8.935 8.846 0.089 RESID 133 (E): N 120.137 120.137 119.666 0.471 RESID 133 (E): C 176.239 176.239 178.518 -2.279 RESID 133 (E): H 8.775 8.775 8.610 0.165 RESID 134 (S): N 114.981 114.981 113.676 1.305 RESID 134 (S): CA 59.046 59.046 61.720 -2.674 RESID 134 (S): H 8.117 8.117 8.149 -0.032 RESID 135 (T): N 102.263 102.263 114.547 -12.284 RESID 135 (T): C 172.804 172.804 175.056 -2.252 RESID 135 (T): CA 60.029 60.029 63.558 -3.529 RESID 135 (T): H 7.206 7.206 7.948 -0.742 RESID 136 (K): N 122.108 122.108 119.390 2.718 RESID 136 (K): H 7.884 7.884 7.419 0.465 RESID 137 (T): N 105.718 105.718 114.492 -8.774 RESID 137 (T): H 8.630 8.630 7.960 0.670 RESID 138 (G): N 111.372 111.372 110.665 0.707 RESID 138 (G): CA 42.483 42.483 44.979 -2.496 RESID 138 (G): H 7.426 7.426 7.861 -0.435 RESID 139 (N): N 107.496 107.496 118.838 -11.342 RESID 139 (N): H 7.545 7.545 7.940 -0.395 RESID 140 (A): N 114.542 114.542 126.510 -11.968 RESID 140 (A): C 173.571 173.571 175.943 -2.372 RESID 140 (A): H 6.368 6.368 7.855 -1.487 RESID 141 (G): N 105.287 105.287 106.865 -1.578 RESID 141 (G): C 173.542 173.542 175.983 -2.441 RESID 141 (G): H 8.271 8.271 8.900 -0.629 RESID 142 (S): N 118.771 118.771 121.231 -2.460 RESID 142 (S): C 170.188 170.188 175.534 -5.346 RESID 142 (S): H 9.196 9.196 8.551 0.645 RESID 143 (R): N 120.189 120.189 115.262 4.927 RESID 143 (R): C 171.596 171.596 178.077 -6.481 RESID 143 (R): H 8.943 8.943 7.843 1.100 RESID 144 (L): N 122.907 122.907 121.740 1.167 RESID 144 (L): C 174.393 174.393 175.404 -1.011 RESID 144 (L): CA 53.375 53.375 56.947 -3.572 RESID 144 (L): H 8.395 8.395 8.098 0.297 RESID 145 (A): N 114.159 114.159 116.583 -2.424 RESID 145 (A): C 171.752 171.752 174.731 -2.979 RESID 145 (A): CA 48.129 48.129 51.104 -2.975 RESID 145 (A): H 7.356 7.356 7.226 0.130 RESID 146 (C): N 110.738 110.738 121.020 -10.282 RESID 146 (C): C 170.087 170.087 173.318 -3.231 RESID 146 (C): CA 51.077 51.077 57.772 -6.695 RESID 146 (C): H 9.008 9.008 7.938 1.070 RESID 147 (G): N 106.461 106.461 111.913 -5.452 RESID 147 (G): C 167.909 167.909 172.040 -4.131 RESID 147 (G): CA 42.674 42.674 44.218 -1.544 RESID 147 (G): H 8.018 8.018 7.757 0.261 RESID 148 (V): N 124.054 124.054 118.417 5.637 RESID 148 (V): C 172.084 172.084 174.853 -2.769 RESID 148 (V): CA 59.635 59.635 61.884 -2.249 RESID 148 (V): H 8.434 8.434 8.321 0.113 RESID 149 (I): N 126.918 126.918 128.477 -1.559 RESID 149 (I): C 171.804 171.804 174.552 -2.748 RESID 149 (I): CA 59.184 59.184 59.166 0.018 RESID 149 (I): H 8.613 8.613 8.332 0.281 RESID 150 (G): N 116.493 116.493 115.286 1.207 RESID 150 (G): C 170.188 170.188 172.355 -2.167 RESID 150 (G): CA 40.120 40.120 45.083 -4.963 RESID 150 (G): H 9.283 9.283 7.930 1.353 RESID 151 (I): N 120.189 120.189 122.789 -2.600 RESID 151 (I): C 172.231 172.231 174.669 -2.438 RESID 151 (I): CA 60.372 60.372 61.474 -1.102 RESID 151 (I): H 8.943 8.943 8.009 0.934 RESID 152 (A): N 129.719 129.719 131.574 -1.855 RESID 152 (A): CA 46.772 46.772 51.109 -4.337 RESID 152 (A): H 8.170 8.170 7.982 0.188 N HA C CA CB H RESID 3 (K): 6.053 ----- -2.556 -3.317 ----- 1.225 RESID 4 (A): -0.101 ----- -3.295 -3.050 ----- 0.679 RESID 5 (V): 1.318 ----- -6.278 -4.359 ----- 0.580 RESID 6 (A): -3.724 ----- -4.643 -2.269 ----- 0.940 RESID 7 (V): 5.038 ----- -1.857 -1.791 ----- 1.179 RESID 8 (L): -0.908 ----- -3.348 -2.882 ----- 0.618 RESID 9 (K): -2.371 ----- -2.358 -4.259 ----- -0.231 RESID 10 (G): -1.393 ----- -3.328 -3.075 ----- 0.578 RESID 11 (D): -0.093 ----- -4.270 -4.485 ----- 0.393 RESID 12 (G): 1.871 ----- ----- -2.490 ----- -0.443 RESID 13 (P): ----- ----- -2.025 ----- ----- ----- RESID 14 (V): 2.448 ----- -1.281 -0.172 ----- -0.550 RESID 15 (Q): -3.518 ----- -2.974 -3.657 ----- -0.950 RESID 16 (G): -4.211 ----- -4.166 -1.482 ----- -0.116 RESID 17 (I): 4.994 ----- -2.345 -1.631 ----- -0.213 RESID 18 (I): 1.392 ----- -4.522 -5.678 ----- 0.673 RESID 19 (N): -2.564 ----- -4.217 -2.390 ----- 0.513 RESID 20 (F): -9.906 ----- -0.182 -3.926 ----- -0.153 RESID 21 (E): -3.039 ----- -4.424 -0.666 ----- 1.704 RESID 22 (Q): 8.174 ----- ----- -3.635 ----- 0.782 RESID 23 (K): 3.592 ----- ----- 2.503 ----- 0.101 RESID 24 (E): ----- ----- ----- -8.143 ----- ----- RESID 25 (S): ----- ----- ----- 0.252 ----- ----- RESID 27 (G): -2.891 ----- ----- -1.563 ----- 0.086 RESID 28 (P): ----- ----- -2.731 ----- ----- ----- RESID 29 (V): -3.742 ----- -3.107 -3.911 ----- 0.611 RESID 30 (K): -2.594 ----- -2.647 -2.754 ----- 0.275 RESID 31 (V): 8.224 ----- -2.307 -1.663 ----- 0.934 RESID 32 (W): 3.257 ----- -3.702 -2.369 ----- 0.882 RESID 33 (G): -2.203 ----- -4.056 -3.365 ----- -0.165 RESID 34 (S): -3.305 ----- -3.572 -3.086 ----- -0.600 RESID 35 (I): -1.719 ----- -5.500 -2.550 ----- -0.011 RESID 36 (K): -1.533 ----- -3.254 -3.564 ----- 0.078 RESID 37 (G): -2.969 ----- -0.862 -2.418 ----- 0.103 RESID 38 (L): 3.881 ----- -3.075 -4.295 ----- -0.236 RESID 39 (T): -1.316 ----- -1.475 -4.676 ----- 0.547 RESID 40 (E): -0.079 ----- -1.166 -2.044 ----- -0.244 RESID 41 (G): 1.604 ----- -2.718 -5.188 ----- 0.401 RESID 42 (L): -3.161 ----- -2.797 -3.273 ----- -0.022 RESID 43 (H): 2.191 ----- -2.425 -4.667 ----- 1.161 RESID 44 (G): 2.405 ----- -3.480 -1.656 ----- -0.380 RESID 45 (F): 10.073 ----- ----- -2.574 ----- -0.126 RESID 46 (H): -3.235 ----- -1.639 -5.871 ----- -0.040 RESID 47 (V): 6.016 ----- 0.335 -3.657 ----- 1.129 RESID 48 (H): 6.190 ----- -2.157 -3.062 ----- 2.119 RESID 49 (E): -5.371 ----- -2.890 2.104 ----- 0.386 RESID 50 (F): -15.144 ----- 1.478 -5.375 ----- 0.704 RESID 51 (G): 6.834 ----- -4.563 ----- ----- 2.492 RESID 52 (D): -7.742 ----- ----- -5.962 ----- -2.249 RESID 53 (N): 13.823 ----- ----- -3.839 ----- 1.376 RESID 54 (T): ----- ----- -5.146 ----- ----- ----- RESID 55 (A): 4.917 ----- -2.035 -4.928 ----- 0.701 RESID 56 (G): 1.552 ----- -1.638 -2.719 ----- -0.166 RESID 57 (C): -6.230 ----- -1.237 -6.385 ----- 0.203 RESID 58 (T): 2.085 ----- ----- -7.719 ----- -0.728 RESID 59 (S): ----- ----- -3.944 -5.489 ----- ----- RESID 60 (A): -1.129 ----- ----- -2.275 ----- -0.992 RESID 61 (G): -5.740 ----- ----- -3.876 ----- 0.027 RESID 62 (P): ----- ----- -3.674 ----- ----- ----- RESID 63 (H): -5.592 ----- ----- -4.038 ----- -0.317 RESID 64 (F): ----- ----- -1.691 ----- ----- ----- RESID 65 (N): 5.164 ----- ----- -2.529 ----- 1.091 RESID 67 (L): 1.260 ----- -5.023 -5.728 ----- -0.617 RESID 68 (S): -2.736 ----- ----- -3.680 ----- -0.137 RESID 69 (R): 0.485 ----- -2.603 -5.032 ----- 0.594 RESID 70 (K): -0.406 ----- -4.128 -6.436 ----- 0.328 RESID 71 (H): -2.135 ----- -1.650 -2.074 ----- -0.758 RESID 72 (G): 1.796 ----- -4.143 -3.619 ----- -0.858 RESID 73 (G): -1.916 ----- ----- -2.031 ----- 0.811 RESID 74 (P): ----- ----- -0.695 ----- ----- ----- RESID 75 (K): -2.350 ----- -1.965 -5.835 ----- 0.398 RESID 76 (D): 4.202 ----- -1.293 -2.232 ----- -0.087 RESID 77 (E): -0.022 ----- -0.619 0.733 ----- -0.267 RESID 78 (E): -4.613 ----- -6.330 -4.871 ----- -0.346 RESID 79 (R): -3.161 ----- -3.207 -5.991 ----- -1.553 RESID 80 (H): 2.462 ----- ----- -6.551 ----- -0.451 RESID 81 (V): ----- ----- -0.424 ----- ----- ----- RESID 82 (G): -11.215 ----- -2.748 -1.378 ----- -0.491 RESID 83 (D): -0.019 ----- -6.693 -0.918 ----- -1.242 RESID 84 (L): -1.903 ----- -2.063 -3.963 ----- -1.372 RESID 85 (G): -3.287 ----- -4.472 -1.657 ----- 0.892 RESID 86 (N): -3.287 ----- -0.230 -3.856 ----- -0.292 RESID 87 (V): -11.669 ----- -3.216 -5.841 ----- 0.478 RESID 88 (T): 0.820 ----- -2.817 -2.051 ----- 0.662 RESID 89 (A): -1.114 ----- -1.519 -3.927 ----- 0.613 RESID 90 (D): 0.451 ----- -2.696 -5.338 ----- -0.290 RESID 91 (K): -5.569 ----- -2.238 -3.284 ----- -0.192 RESID 92 (D): 3.848 ----- -2.299 -2.972 ----- -0.141 RESID 93 (G): 3.068 ----- -3.593 -1.499 ----- 0.266 RESID 94 (V): 4.349 ----- -0.374 -1.601 ----- 0.158 RESID 95 (A): 2.020 ----- -4.937 -3.210 ----- 1.490 RESID 96 (D): 1.456 ----- -3.190 ----- ----- 0.415 RESID 97 (V): -0.133 ----- -2.374 -3.092 ----- 0.642 RESID 98 (S): -1.922 ----- -3.940 -3.630 ----- 0.522 RESID 99 (I): -1.137 ----- -4.298 -4.364 ----- 1.113 RESID 100 (E): -2.832 ----- -2.476 -2.168 ----- 0.114 RESID 101 (D): 5.768 ----- -5.039 -2.265 ----- 0.908 RESID 102 (S): 1.011 ----- -2.866 -2.117 ----- 0.607 RESID 103 (V): 4.196 ----- ----- -3.541 ----- -1.061 RESID 104 (I): ----- ----- -5.152 -1.038 ----- ----- RESID 105 (S): -6.326 ----- -3.155 -4.963 ----- -1.788 RESID 106 (L): 3.072 ----- ----- ----- ----- 0.319 RESID 107 (S): ----- ----- -3.413 -4.457 ----- ----- RESID 108 (G): -3.383 ----- 0.377 -3.282 ----- 0.918 RESID 109 (D): -2.802 ----- -4.963 ----- ----- -0.551 RESID 110 (H): -2.798 ----- ----- ----- ----- 0.222 RESID 111 (S): 2.370 ----- ----- -3.025 ----- -0.415 RESID 112 (I): -4.130 ----- -3.528 -2.969 ----- -0.785 RESID 113 (I): -0.303 ----- -2.133 -2.373 ----- 0.058 RESID 114 (G): 0.644 ----- -3.321 -3.685 ----- 0.880 RESID 115 (R): 1.527 ----- -4.121 -1.774 ----- 0.016 RESID 116 (T): -1.911 ----- -5.014 -0.064 ----- -2.260 RESID 117 (L): 6.755 ----- -3.477 -3.718 ----- -0.233 RESID 118 (V): -2.293 ----- -5.202 -4.250 ----- 1.045 RESID 119 (V): -5.579 ----- -2.365 -4.407 ----- 0.373 RESID 120 (H): 6.824 ----- -1.324 -1.678 ----- 0.586 RESID 121 (E): -0.199 ----- -3.130 -0.041 ----- 0.362 RESID 122 (K): -6.150 ----- -3.181 -4.207 ----- 0.575 RESID 123 (A): -2.844 ----- -3.710 -2.058 ----- -0.588 RESID 124 (D): -4.014 ----- -2.107 -5.529 ----- 1.770 RESID 125 (D): 1.584 ----- -1.390 -3.452 ----- 1.888 RESID 126 (L): -7.362 ----- -4.611 ----- ----- 2.138 RESID 127 (G): 1.256 ----- ----- -2.248 ----- 0.650 RESID 128 (K): -1.524 ----- ----- -5.141 ----- -1.108 RESID 129 (G): 0.991 ----- -3.376 -4.394 ----- -0.203 RESID 130 (G): -0.747 ----- -3.049 -2.724 ----- 0.249 RESID 131 (N): -5.562 ----- -1.870 ----- ----- -0.619 RESID 132 (E): 0.508 ----- -6.959 ----- ----- 0.089 RESID 133 (E): 0.471 ----- -2.279 ----- ----- 0.165 RESID 134 (S): 1.305 ----- ----- -2.674 ----- -0.032 RESID 135 (T): -12.284 ----- -2.252 -3.529 ----- -0.742 RESID 136 (K): 2.718 ----- ----- ----- ----- 0.465 RESID 137 (T): -8.774 ----- ----- ----- ----- 0.670 RESID 138 (G): 0.707 ----- ----- -2.496 ----- -0.435 RESID 139 (N): -11.342 ----- ----- ----- ----- -0.395 RESID 140 (A): -11.968 ----- -2.372 ----- ----- -1.487 RESID 141 (G): -1.578 ----- -2.441 ----- ----- -0.629 RESID 142 (S): -2.460 ----- -5.346 ----- ----- 0.645 RESID 143 (R): 4.927 ----- -6.481 ----- ----- 1.100 RESID 144 (L): 1.167 ----- -1.011 -3.572 ----- 0.297 RESID 145 (A): -2.424 ----- -2.979 -2.975 ----- 0.130 RESID 146 (C): -10.282 ----- -3.231 -6.695 ----- 1.070 RESID 147 (G): -5.452 ----- -4.131 -1.544 ----- 0.261 RESID 148 (V): 5.637 ----- -2.769 -2.249 ----- 0.113 RESID 149 (I): -1.559 ----- -2.748 0.018 ----- 0.281 RESID 150 (G): 1.207 ----- -2.167 -4.963 ----- 1.353 RESID 151 (I): -2.600 ----- -2.438 -1.102 ----- 0.934 RESID 152 (A): -1.855 ----- ----- -4.337 ----- 0.188 DATA CS_STAT_INFO N RMS: 4.747 ppm Count: 136 Average Difference: 0.776 +/- 4.700 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.353 ppm Count: 120 Average Difference: 2.987 +/- 1.531 ppm DATA CS_STAT_INFO CA RMS: 3.712 ppm Count: 125 Average Difference: 3.244 +/- 1.813 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.831 ppm Count: 136 Average Difference: -0.182 +/- 0.814 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.350 -4.211 RESID 3 (K): N 123.998 123.998 117.427 6.571 RESID 3 (K): C 171.607 171.607 174.081 -2.474 RESID 3 (K): CA 51.178 51.178 54.527 -3.349 RESID 3 (K): H 8.666 8.666 7.490 1.176 RESID 4 (A): N 123.295 123.295 123.040 0.255 RESID 4 (A): C 172.145 172.145 175.258 -3.113 RESID 4 (A): CA 47.504 47.504 50.513 -3.009 RESID 4 (A): H 9.116 9.116 8.220 0.896 RESID 5 (V): N 121.466 121.466 119.748 1.718 RESID 5 (V): C 167.836 167.836 174.138 -6.302 RESID 5 (V): CA 56.875 56.875 61.123 -4.248 RESID 5 (V): H 9.545 9.545 8.769 0.776 RESID 6 (A): N 125.984 125.984 129.218 -3.234 RESID 6 (A): C 171.607 171.607 176.247 -4.640 RESID 6 (A): CA 47.471 47.471 49.925 -2.454 RESID 6 (A): H 9.177 9.177 8.469 0.708 RESID 7 (V): N 123.600 123.600 120.662 2.938 RESID 7 (V): C 172.244 172.244 174.033 -1.789 RESID 7 (V): CA 58.476 58.476 60.850 -2.374 RESID 7 (V): H 9.116 9.116 8.333 0.783 RESID 8 (L): N 126.455 126.455 129.111 -2.656 RESID 8 (L): C 172.557 172.557 176.502 -3.945 RESID 8 (L): CA 51.052 51.052 54.382 -3.330 RESID 8 (L): H 8.916 8.916 8.517 0.399 RESID 9 (K): N 120.820 120.820 124.807 -3.987 RESID 9 (K): C 172.509 172.509 174.748 -2.239 RESID 9 (K): CA 51.897 51.897 56.086 -4.189 RESID 9 (K): H 8.315 8.315 8.013 0.302 RESID 10 (G): N 111.249 111.249 111.838 -0.589 RESID 10 (G): C 169.847 169.847 172.549 -2.702 RESID 10 (G): CA 42.275 42.275 45.309 -3.034 RESID 10 (G): H 8.968 8.968 8.459 0.509 RESID 11 (D): N 120.904 120.904 120.564 0.340 RESID 11 (D): C 173.132 173.132 176.080 -2.948 RESID 11 (D): CA 51.317 51.317 54.141 -2.824 RESID 11 (D): H 8.745 8.745 8.050 0.695 RESID 12 (G): N 109.862 109.862 113.534 -3.672 RESID 12 (G): CA 41.200 41.200 45.146 -3.946 RESID 12 (G): H 7.985 7.985 7.772 0.213 RESID 13 (P): C 173.640 173.640 177.412 -3.772 RESID 14 (V): N 120.414 120.414 115.223 5.191 RESID 14 (V): C 172.804 172.804 175.128 -2.324 RESID 14 (V): CA 59.884 59.884 61.924 -2.040 RESID 14 (V): H 7.476 7.476 8.236 -0.760 RESID 15 (Q): N 122.664 122.664 122.466 0.198 RESID 15 (Q): C 171.168 171.168 174.778 -3.610 RESID 15 (Q): CA 50.679 50.679 54.139 -3.460 RESID 15 (Q): H 7.938 7.938 8.744 -0.806 RESID 16 (G): N 107.018 107.018 110.427 -3.409 RESID 16 (G): C 167.726 167.726 172.118 -4.392 RESID 16 (G): CA 43.625 43.625 44.528 -0.903 RESID 16 (G): H 8.288 8.288 8.310 -0.022 RESID 17 (I): N 120.248 120.248 114.577 5.671 RESID 17 (I): C 171.194 171.194 173.459 -2.265 RESID 17 (I): CA 58.497 58.497 59.815 -1.318 RESID 17 (I): H 7.948 7.948 7.705 0.243 RESID 18 (I): N 125.851 125.851 124.226 1.625 RESID 18 (I): C 168.889 168.889 174.864 -5.975 RESID 18 (I): CA 53.431 53.431 59.014 -5.583 RESID 18 (I): H 8.725 8.725 8.152 0.573 RESID 19 (N): N 123.256 123.256 125.641 -2.385 RESID 19 (N): C 168.903 168.903 173.863 -4.960 RESID 19 (N): CA 49.088 49.088 51.377 -2.288 RESID 19 (N): H 8.727 8.727 7.764 0.963 RESID 20 (F): N 113.849 113.849 119.253 -5.404 RESID 20 (F): C 173.219 173.219 174.567 -1.348 RESID 20 (F): CA 52.058 52.058 55.243 -3.185 RESID 20 (F): H 8.399 8.399 8.220 0.179 RESID 21 (E): N 121.454 121.454 119.438 2.016 RESID 21 (E): C 170.280 170.280 176.813 -6.533 RESID 21 (E): CA 53.044 53.044 53.895 -0.852 RESID 21 (E): H 9.526 9.526 8.534 0.992 RESID 22 (Q): N 130.340 130.340 123.192 7.148 RESID 22 (Q): CA 51.180 51.180 54.626 -3.446 RESID 22 (Q): H 9.305 9.305 8.527 0.778 RESID 23 (K): N 128.657 128.657 126.906 1.751 RESID 23 (K): CA 57.241 57.241 56.438 0.803 RESID 23 (K): H 9.088 9.088 8.029 1.059 RESID 24 (E): CA 51.392 51.392 58.901 -7.509 RESID 25 (S): CA 58.078 58.078 58.945 -0.867 RESID 27 (G): N 108.125 108.125 107.137 0.988 RESID 27 (G): CA 42.925 42.925 44.899 -1.974 RESID 27 (G): H 8.032 8.032 8.204 -0.172 RESID 28 (P): C 173.128 173.128 176.440 -3.312 RESID 29 (V): N 121.267 121.267 119.647 1.620 RESID 29 (V): C 172.198 172.198 176.074 -3.876 RESID 29 (V): CA 57.720 57.720 61.664 -3.944 RESID 29 (V): H 9.089 9.089 8.400 0.689 RESID 30 (K): N 127.589 127.589 128.965 -1.376 RESID 30 (K): C 172.098 172.098 175.274 -3.176 RESID 30 (K): CA 52.642 52.642 55.806 -3.164 RESID 30 (K): H 9.200 9.200 9.439 -0.239 RESID 31 (V): N 126.037 126.037 123.241 2.796 RESID 31 (V): C 172.244 172.244 174.890 -2.646 RESID 31 (V): CA 57.139 57.139 59.936 -2.797 RESID 31 (V): H 9.282 9.282 7.898 1.384 RESID 32 (W): N 125.414 125.414 123.196 2.218 RESID 32 (W): C 170.156 170.156 173.858 -3.702 RESID 32 (W): CA 53.137 53.137 55.631 -2.494 RESID 32 (W): H 8.983 8.983 7.945 1.038 RESID 33 (G): N 107.848 107.848 109.507 -1.659 RESID 33 (G): C 168.400 168.400 172.030 -3.630 RESID 33 (G): CA 41.567 41.567 44.476 -2.909 RESID 33 (G): H 8.360 8.360 8.471 -0.111 RESID 34 (S): N 114.377 114.377 116.017 -1.640 RESID 34 (S): C 169.618 169.618 173.530 -3.912 RESID 34 (S): CA 53.875 53.875 55.620 -1.745 RESID 34 (S): H 7.838 7.838 7.921 -0.083 RESID 35 (I): N 123.149 123.149 122.981 0.168 RESID 35 (I): C 169.713 169.713 174.169 -4.456 RESID 35 (I): CA 56.769 56.769 59.346 -2.577 RESID 35 (I): H 8.496 8.496 8.114 0.382 RESID 36 (K): N 123.803 123.803 124.126 -0.323 RESID 36 (K): C 172.260 172.260 175.403 -3.143 RESID 36 (K): CA 51.150 51.150 54.057 -2.907 RESID 36 (K): H 9.091 9.091 9.304 -0.213 RESID 37 (G): N 105.495 105.495 110.518 -5.023 RESID 37 (G): C 171.641 171.641 172.319 -0.678 RESID 37 (G): CA 42.361 42.361 45.044 -2.683 RESID 37 (G): H 8.237 8.237 7.969 0.268 RESID 38 (L): N 120.966 120.966 120.110 0.856 RESID 38 (L): C 174.112 174.112 176.372 -2.260 RESID 38 (L): CA 50.471 50.471 54.904 -4.433 RESID 38 (L): H 8.156 8.156 8.322 -0.166 RESID 39 (T): N 110.363 110.363 116.556 -6.193 RESID 39 (T): C 173.102 173.102 173.935 -0.833 RESID 39 (T): CA 58.194 58.194 62.443 -4.249 RESID 39 (T): H 8.660 8.660 8.299 0.361 RESID 40 (E): N 125.818 125.818 126.789 -0.971 RESID 40 (E): C 173.134 173.134 173.983 -0.849 RESID 40 (E): CA 54.356 54.356 56.785 -2.429 RESID 40 (E): H 8.804 8.804 8.059 0.745 RESID 41 (G): N 113.875 113.875 111.061 2.814 RESID 41 (G): C 170.046 170.046 172.605 -2.559 RESID 41 (G): CA 40.054 40.054 45.155 -5.101 RESID 41 (G): H 8.763 8.763 8.388 0.375 RESID 42 (L): N 120.137 120.137 122.464 -2.327 RESID 42 (L): C 174.218 174.218 176.787 -2.569 RESID 42 (L): CA 52.155 52.155 54.705 -2.550 RESID 42 (L): H 8.313 8.313 8.491 -0.178 RESID 43 (H): N 114.385 114.385 116.133 -1.748 RESID 43 (H): C 171.504 171.504 173.582 -2.078 RESID 43 (H): CA 50.985 50.985 55.167 -4.182 RESID 43 (H): H 8.712 8.712 7.417 1.295 RESID 44 (G): N 108.872 108.872 106.800 2.072 RESID 44 (G): C 168.656 168.656 172.670 -4.014 RESID 44 (G): CA 44.195 44.195 44.162 0.033 RESID 44 (G): H 8.875 8.875 8.183 0.692 RESID 45 (F): N 126.439 126.439 123.358 3.081 RESID 45 (F): CA 53.098 53.098 57.985 -4.887 RESID 45 (F): H 8.111 8.111 7.448 0.663 RESID 46 (H): N 115.353 115.353 120.151 -4.798 RESID 46 (H): C 172.415 172.415 173.693 -1.278 RESID 46 (H): CA 49.206 49.206 55.164 -5.958 RESID 46 (H): H 8.107 8.107 8.408 -0.301 RESID 47 (V): N 120.548 120.548 120.675 -0.127 RESID 47 (V): C 173.900 173.900 173.977 -0.077 RESID 47 (V): CA 58.792 58.792 61.128 -2.336 RESID 47 (V): H 9.366 9.366 8.132 1.234 RESID 48 (H): N 129.236 129.236 121.265 7.971 RESID 48 (H): C 171.084 171.084 173.283 -2.199 RESID 48 (H): CA 52.756 52.756 54.973 -2.217 RESID 48 (H): H 10.210 10.210 8.685 1.525 RESID 49 (E): N 118.119 118.119 124.150 -6.031 RESID 49 (E): C 171.635 171.635 174.127 -2.492 RESID 49 (E): CA 57.759 57.759 55.888 1.871 RESID 49 (E): H 8.492 8.492 8.457 0.035 RESID 50 (F): N 110.329 110.329 123.599 -13.270 RESID 50 (F): C 175.252 175.252 173.736 1.516 RESID 50 (F): CA 52.900 52.900 59.660 -6.760 RESID 50 (F): H 8.580 8.580 8.081 0.499 RESID 51 (G): N 119.251 119.251 109.200 10.051 RESID 51 (G): C 168.248 168.248 172.920 -4.672 RESID 51 (G): H 10.208 10.208 7.910 2.298 RESID 52 (D): N 114.958 114.958 124.524 -9.566 RESID 52 (D): CA 48.891 48.891 54.875 -5.984 RESID 52 (D): H 5.834 5.834 9.045 -3.211 RESID 53 (N): N 128.224 128.224 114.336 13.888 RESID 53 (N): CA 48.233 48.233 52.829 -4.596 RESID 53 (N): H 9.360 9.360 7.752 1.608 RESID 54 (T): C 168.656 168.656 175.556 -6.900 RESID 55 (A): N 126.661 126.661 122.443 4.218 RESID 55 (A): C 174.185 174.185 176.558 -2.373 RESID 55 (A): CA 46.155 46.155 52.416 -6.261 RESID 55 (A): H 8.390 8.390 8.342 0.048 RESID 56 (G): N 107.903 107.903 106.186 1.717 RESID 56 (G): C 171.578 171.578 173.253 -1.675 RESID 56 (G): CA 42.580 42.580 45.095 -2.515 RESID 56 (G): H 7.282 7.282 7.281 0.001 RESID 57 (C): N 117.952 117.952 123.967 -6.015 RESID 57 (C): C 175.209 175.209 174.936 0.273 RESID 57 (C): CA 49.088 49.088 56.323 -7.235 RESID 57 (C): H 8.900 8.900 8.327 0.573 RESID 58 (T): N 119.852 119.852 119.277 0.575 RESID 58 (T): CA 58.239 58.239 65.523 -7.284 RESID 58 (T): H 8.505 8.505 9.047 -0.542 RESID 59 (S): C 170.763 170.763 174.243 -3.480 RESID 59 (S): CA 55.609 55.609 61.019 -5.410 RESID 60 (A): N 119.753 119.753 119.479 0.274 RESID 60 (A): CA 49.940 49.940 51.741 -1.801 RESID 60 (A): H 6.898 6.898 7.695 -0.797 RESID 61 (G): N 101.351 101.351 107.491 -6.140 RESID 61 (G): CA 42.805 42.805 43.833 -1.028 RESID 61 (G): H 7.730 7.730 7.288 0.442 RESID 62 (P): C 172.276 172.276 175.216 -2.940 RESID 63 (H): N 115.023 115.023 119.689 -4.666 RESID 63 (H): CA 52.119 52.119 54.972 -2.853 RESID 63 (H): H 7.474 7.474 8.285 -0.811 RESID 64 (F): C 171.731 171.731 175.269 -3.538 RESID 65 (N): N 126.978 126.978 120.555 6.423 RESID 65 (N): CA 47.753 47.753 49.614 -1.861 RESID 65 (N): H 9.426 9.426 8.519 0.907 RESID 67 (L): N 117.937 117.937 114.503 3.434 RESID 67 (L): C 172.580 172.580 177.385 -4.805 RESID 67 (L): CA 50.911 50.911 55.640 -4.729 RESID 67 (L): H 7.720 7.720 8.038 -0.318 RESID 68 (S): N 110.842 110.842 113.733 -2.891 RESID 68 (S): CA 55.953 55.953 59.428 -3.475 RESID 68 (S): H 7.428 7.428 7.882 -0.454 RESID 69 (R): N 120.782 120.782 116.961 3.821 RESID 69 (R): C 173.381 173.381 176.780 -3.399 RESID 69 (R): CA 50.543 50.543 55.092 -4.549 RESID 69 (R): H 8.508 8.508 7.267 1.241 RESID 70 (K): N 118.055 118.055 119.958 -1.903 RESID 70 (K): C 169.994 169.994 175.989 -5.995 RESID 70 (K): CA 52.596 52.596 59.580 -6.984 RESID 70 (K): H 8.745 8.745 8.070 0.675 RESID 71 (H): N 111.871 111.871 118.103 -6.232 RESID 71 (H): C 171.534 171.534 173.986 -2.452 RESID 71 (H): CA 52.549 52.549 56.711 -4.162 RESID 71 (H): H 7.152 7.152 8.627 -1.475 RESID 72 (G): N 112.910 112.910 107.961 4.949 RESID 72 (G): C 168.634 168.634 173.205 -4.571 RESID 72 (G): CA 41.274 41.274 44.959 -3.684 RESID 72 (G): H 7.209 7.209 8.773 -1.564 RESID 73 (G): N 105.207 105.207 110.532 -5.325 RESID 73 (G): CA 41.221 41.221 44.266 -3.045 RESID 73 (G): H 8.789 8.789 8.462 0.327 RESID 74 (P): C 175.753 175.753 176.358 -0.605 RESID 75 (K): N 114.868 114.868 115.120 -0.252 RESID 75 (K): C 173.640 173.640 175.972 -2.332 RESID 75 (K): CA 51.103 51.103 56.037 -4.934 RESID 75 (K): H 8.651 8.651 7.839 0.812 RESID 76 (D): N 120.414 120.414 117.389 3.025 RESID 76 (D): C 172.557 172.557 173.622 -1.065 RESID 76 (D): CA 51.309 51.309 54.152 -2.843 RESID 76 (D): H 7.461 7.461 7.935 -0.474 RESID 77 (E): N 120.820 120.820 123.661 -2.841 RESID 77 (E): C 174.101 174.101 175.067 -0.966 RESID 77 (E): CA 55.513 55.513 54.250 1.263 RESID 77 (E): H 8.315 8.315 8.066 0.249 RESID 78 (E): N 119.251 119.251 120.150 -0.899 RESID 78 (E): C 168.285 168.285 177.073 -8.788 RESID 78 (E): CA 52.078 52.078 57.989 -5.911 RESID 78 (E): H 8.109 8.109 8.644 -0.535 RESID 79 (R): N 118.991 118.991 116.456 2.535 RESID 79 (R): C 172.123 172.123 174.706 -2.583 RESID 79 (R): CA 51.074 51.074 54.107 -3.033 RESID 79 (R): H 6.999 6.999 7.657 -0.658 RESID 80 (H): N 118.000 118.000 119.640 -1.640 RESID 80 (H): CA 49.953 49.953 54.246 -4.293 RESID 80 (H): H 8.355 8.355 7.905 0.450 RESID 81 (V): C 173.460 173.460 175.412 -1.952 RESID 82 (G): N 97.322 97.322 108.919 -11.597 RESID 82 (G): C 170.370 170.370 173.201 -2.831 RESID 82 (G): CA 42.688 42.688 45.025 -2.337 RESID 82 (G): H 8.487 8.487 7.666 0.821 RESID 83 (D): N 120.890 120.890 117.896 2.994 RESID 83 (D): C 168.737 168.737 174.776 -6.039 RESID 83 (D): CA 52.918 52.918 53.479 -0.561 RESID 83 (D): H 7.127 7.127 7.203 -0.076 RESID 84 (L): N 120.154 120.154 114.494 5.660 RESID 84 (L): C 173.212 173.212 175.793 -2.581 RESID 84 (L): CA 50.433 50.433 52.951 -2.518 RESID 84 (L): H 7.128 7.128 8.278 -1.150 RESID 85 (G): N 106.867 106.867 105.710 1.157 RESID 85 (G): C 167.654 167.654 173.811 -6.157 RESID 85 (G): CA 43.011 43.011 44.828 -1.817 RESID 85 (G): H 8.260 8.260 8.320 -0.060 RESID 86 (N): N 117.454 117.454 119.485 -2.031 RESID 86 (N): C 173.942 173.942 174.757 -0.815 RESID 86 (N): CA 49.266 49.266 52.453 -3.187 RESID 86 (N): H 8.041 8.041 7.888 0.153 RESID 87 (V): N 113.370 113.370 114.602 -1.232 RESID 87 (V): C 171.526 171.526 174.861 -3.335 RESID 87 (V): CA 55.708 55.708 59.910 -4.202 RESID 87 (V): H 8.960 8.960 8.289 0.671 RESID 88 (T): N 117.939 117.939 117.566 0.373 RESID 88 (T): C 170.367 170.367 173.232 -2.865 RESID 88 (T): CA 58.694 58.694 61.270 -2.575 RESID 88 (T): H 8.681 8.681 8.362 0.319 RESID 89 (A): N 128.674 128.674 131.853 -3.179 RESID 89 (A): C 174.480 174.480 175.983 -1.503 RESID 89 (A): CA 46.369 46.369 50.330 -3.961 RESID 89 (A): H 9.377 9.377 8.693 0.684 RESID 90 (D): N 124.235 124.235 125.195 -0.960 RESID 90 (D): C 173.825 173.825 176.961 -3.136 RESID 90 (D): CA 49.347 49.347 55.202 -5.855 RESID 90 (D): H 8.455 8.455 8.193 0.262 RESID 91 (K): N 114.942 114.942 119.430 -4.488 RESID 91 (K): C 174.101 174.101 175.392 -1.291 RESID 91 (K): CA 55.279 55.279 57.571 -2.292 RESID 91 (K): H 8.231 8.231 8.248 -0.017 RESID 92 (D): N 119.251 119.251 116.729 2.522 RESID 92 (D): C 173.020 173.020 175.622 -2.602 RESID 92 (D): CA 51.127 51.127 53.041 -1.915 RESID 92 (D): H 8.109 8.109 7.450 0.659 RESID 93 (G): N 110.868 110.868 109.307 1.561 RESID 93 (G): C 169.706 169.706 173.132 -3.426 RESID 93 (G): CA 43.763 43.763 44.947 -1.184 RESID 93 (G): H 8.405 8.405 8.814 -0.409 RESID 94 (V): N 118.755 118.755 123.201 -4.446 RESID 94 (V): C 173.510 173.510 174.475 -0.965 RESID 94 (V): CA 58.185 58.185 61.380 -3.195 RESID 94 (V): H 7.814 7.814 7.789 0.025 RESID 95 (A): N 131.313 131.313 130.321 0.992 RESID 95 (A): C 171.635 171.635 175.770 -4.135 RESID 95 (A): CA 46.914 46.914 50.310 -3.396 RESID 95 (A): H 9.763 9.763 7.790 1.973 RESID 96 (D): N 125.170 125.170 121.939 3.231 RESID 96 (D): C 172.336 172.336 175.270 -2.934 RESID 96 (D): H 8.515 8.515 8.524 -0.009 RESID 97 (V): N 125.879 125.879 122.719 3.160 RESID 97 (V): C 173.488 173.488 175.377 -1.889 RESID 97 (V): CA 58.243 58.243 60.309 -2.067 RESID 97 (V): H 8.703 8.703 8.464 0.239 RESID 98 (S): N 123.017 123.017 125.488 -2.471 RESID 98 (S): C 169.715 169.715 173.077 -3.362 RESID 98 (S): CA 55.068 55.068 57.348 -2.280 RESID 98 (S): H 8.784 8.784 8.144 0.640 RESID 99 (I): N 125.807 125.807 122.173 3.634 RESID 99 (I): C 171.321 171.321 175.202 -3.881 RESID 99 (I): CA 57.155 57.155 59.668 -2.513 RESID 99 (I): H 9.411 9.411 8.388 1.023 RESID 100 (E): N 124.068 124.068 126.600 -2.532 RESID 100 (E): C 172.098 172.098 174.581 -2.483 RESID 100 (E): CA 52.290 52.290 56.304 -4.014 RESID 100 (E): H 8.652 8.652 8.760 -0.108 RESID 101 (D): N 126.109 126.109 121.230 4.879 RESID 101 (D): C 171.144 171.144 175.072 -3.928 RESID 101 (D): CA 51.419 51.419 53.360 -1.941 RESID 101 (D): H 9.317 9.317 8.178 1.139 RESID 102 (S): N 118.470 118.470 115.091 3.379 RESID 102 (S): C 171.596 171.596 174.266 -2.670 RESID 102 (S): CA 55.245 55.245 57.867 -2.622 RESID 102 (S): H 8.933 8.933 8.565 0.368 RESID 103 (V): N 123.179 123.179 122.539 0.640 RESID 103 (V): CA 61.450 61.450 63.022 -1.572 RESID 103 (V): H 8.148 8.148 7.923 0.225 RESID 104 (I): C 169.576 169.576 175.151 -5.575 RESID 104 (I): CA 60.194 60.194 60.452 -0.258 RESID 105 (S): N 107.618 107.618 117.220 -9.602 RESID 105 (S): C 170.046 170.046 174.629 -4.583 RESID 105 (S): CA 52.550 52.550 58.906 -6.356 RESID 105 (S): H 6.988 6.988 7.460 -0.472 RESID 106 (L): N 120.137 120.137 124.654 -4.517 RESID 106 (L): H 8.313 8.313 8.327 -0.014 RESID 107 (S): C 170.701 170.701 174.925 -4.224 RESID 107 (S): CA 54.540 54.540 58.394 -3.854 RESID 108 (G): N 107.603 107.603 113.995 -6.392 RESID 108 (G): C 173.128 173.128 173.908 -0.780 RESID 108 (G): CA 41.287 41.287 43.767 -2.480 RESID 108 (G): H 8.717 8.717 8.209 0.508 RESID 109 (D): N 120.664 120.664 118.308 2.356 RESID 109 (D): C 171.904 171.904 175.666 -3.762 RESID 109 (D): H 9.019 9.019 7.839 1.180 RESID 110 (H): N 116.324 116.324 119.872 -3.548 RESID 110 (H): H 9.283 9.283 7.982 1.301 RESID 111 (S): N 110.225 110.225 112.367 -2.142 RESID 111 (S): CA 54.681 54.681 57.095 -2.414 RESID 111 (S): H 7.156 7.156 8.636 -1.480 RESID 112 (I): N 117.053 117.053 119.215 -2.162 RESID 112 (I): C 171.419 171.419 175.433 -4.014 RESID 112 (I): CA 57.239 57.239 61.966 -4.727 RESID 112 (I): H 7.837 7.837 8.249 -0.412 RESID 113 (I): N 121.032 121.032 118.760 2.272 RESID 113 (I): C 173.604 173.604 175.906 -2.302 RESID 113 (I): CA 58.318 58.318 60.556 -2.238 RESID 113 (I): H 7.592 7.592 7.412 0.180 RESID 114 (G): N 112.661 112.661 116.156 -3.495 RESID 114 (G): C 169.739 169.739 173.909 -4.170 RESID 114 (G): CA 41.910 41.910 44.181 -2.271 RESID 114 (G): H 9.575 9.575 8.652 0.923 RESID 115 (R): N 118.398 118.398 123.679 -5.281 RESID 115 (R): C 171.079 171.079 175.227 -4.148 RESID 115 (R): CA 51.663 51.663 56.395 -4.732 RESID 115 (R): H 7.464 7.464 8.040 -0.576 RESID 116 (T): N 112.218 112.218 113.159 -0.941 RESID 116 (T): C 169.821 169.821 172.402 -2.581 RESID 116 (T): CA 59.633 59.633 61.609 -1.976 RESID 116 (T): H 6.677 6.677 8.832 -2.155 RESID 117 (L): N 129.477 129.477 127.669 1.808 RESID 117 (L): C 171.126 171.126 175.357 -4.231 RESID 117 (L): CA 50.415 50.415 53.715 -3.300 RESID 117 (L): H 8.799 8.799 8.339 0.460 RESID 118 (V): N 125.091 125.091 123.247 1.844 RESID 118 (V): C 170.267 170.267 174.542 -4.275 RESID 118 (V): CA 58.139 58.139 61.556 -3.417 RESID 118 (V): H 8.906 8.906 8.472 0.434 RESID 119 (V): N 120.716 120.716 125.092 -4.376 RESID 119 (V): C 171.175 171.175 174.469 -3.294 RESID 119 (V): CA 55.271 55.271 60.723 -5.452 RESID 119 (V): H 7.982 7.982 7.714 0.268 RESID 120 (H): N 125.052 125.052 119.816 5.236 RESID 120 (H): C 172.599 172.599 173.597 -0.998 RESID 120 (H): CA 53.394 53.394 54.032 -0.638 RESID 120 (H): H 8.935 8.935 7.975 0.960 RESID 121 (E): N 121.453 121.453 123.001 -1.548 RESID 121 (E): C 172.304 172.304 175.775 -3.471 RESID 121 (E): CA 56.090 56.090 56.846 -0.756 RESID 121 (E): H 9.178 9.178 8.610 0.568 RESID 122 (K): N 115.248 115.248 121.845 -6.597 RESID 122 (K): C 171.523 171.523 174.531 -3.008 RESID 122 (K): CA 50.619 50.619 55.417 -4.798 RESID 122 (K): H 8.478 8.478 7.873 0.605 RESID 123 (A): N 120.866 120.866 123.602 -2.736 RESID 123 (A): C 173.219 173.219 177.302 -4.083 RESID 123 (A): CA 48.850 48.850 52.950 -4.100 RESID 123 (A): H 7.796 7.796 8.528 -0.732 RESID 124 (D): N 121.799 121.799 123.438 -1.639 RESID 124 (D): C 174.458 174.458 175.444 -0.986 RESID 124 (D): CA 49.408 49.408 53.437 -4.029 RESID 124 (D): H 10.165 10.165 8.164 2.001 RESID 125 (D): N 129.369 129.369 121.243 8.126 RESID 125 (D): C 175.231 175.231 177.165 -1.934 RESID 125 (D): CA 50.939 50.939 55.738 -4.799 RESID 125 (D): H 10.055 10.055 8.109 1.946 RESID 126 (L): N 117.190 117.190 124.753 -7.563 RESID 126 (L): C 173.964 173.964 178.356 -4.392 RESID 126 (L): H 10.483 10.483 8.391 2.092 RESID 127 (G): N 103.809 103.809 101.048 2.761 RESID 127 (G): CA 42.878 42.878 44.820 -1.942 RESID 127 (G): H 8.637 8.637 8.167 0.470 RESID 128 (K): N 118.290 118.290 119.819 -1.529 RESID 128 (K): CA 51.740 51.740 56.447 -4.707 RESID 128 (K): H 7.158 7.158 7.123 0.035 RESID 129 (G): N 108.507 108.507 107.652 0.855 RESID 129 (G): C 171.524 171.524 175.152 -3.628 RESID 129 (G): CA 42.113 42.113 46.728 -4.615 RESID 129 (G): H 8.913 8.913 8.382 0.531 RESID 130 (G): N 108.537 108.537 108.562 -0.025 RESID 130 (G): C 169.994 169.994 173.327 -3.333 RESID 130 (G): CA 42.419 42.419 44.910 -2.491 RESID 130 (G): H 8.723 8.723 8.326 0.397 RESID 131 (N): N 111.951 111.951 118.478 -6.527 RESID 131 (N): C 172.236 172.236 174.420 -2.184 RESID 131 (N): H 7.152 7.152 8.229 -1.077 RESID 132 (E): N 120.461 120.461 119.035 1.426 RESID 132 (E): C 171.084 171.084 176.777 -5.693 RESID 132 (E): H 8.935 8.935 8.732 0.203 RESID 133 (E): N 120.137 120.137 118.298 1.839 RESID 133 (E): C 176.239 176.239 178.311 -2.072 RESID 133 (E): H 8.775 8.775 8.504 0.271 RESID 134 (S): N 114.981 114.981 115.496 -0.515 RESID 134 (S): CA 59.046 59.046 61.151 -2.105 RESID 134 (S): H 8.117 8.117 8.161 -0.044 RESID 135 (T): N 102.263 102.263 115.859 -13.596 RESID 135 (T): C 172.804 172.804 174.448 -1.644 RESID 135 (T): CA 60.029 60.029 63.522 -3.493 RESID 135 (T): H 7.206 7.206 7.894 -0.688 RESID 136 (K): N 122.108 122.108 121.164 0.944 RESID 136 (K): H 7.884 7.884 7.444 0.440 RESID 137 (T): N 105.718 105.718 109.544 -3.826 RESID 137 (T): H 8.630 8.630 7.565 1.065 RESID 138 (G): N 111.372 111.372 110.772 0.600 RESID 138 (G): CA 42.483 42.483 44.890 -2.407 RESID 138 (G): H 7.426 7.426 7.866 -0.440 RESID 139 (N): N 107.496 107.496 122.947 -15.451 RESID 139 (N): H 7.545 7.545 8.228 -0.683 RESID 140 (A): N 114.542 114.542 123.873 -9.331 RESID 140 (A): C 173.571 173.571 177.153 -3.582 RESID 140 (A): H 6.368 6.368 7.988 -1.620 RESID 141 (G): N 105.287 105.287 110.637 -5.350 RESID 141 (G): C 173.542 173.542 174.020 -0.478 RESID 141 (G): H 8.271 8.271 8.359 -0.088 RESID 142 (S): N 118.771 118.771 115.357 3.414 RESID 142 (S): C 170.188 170.188 175.090 -4.902 RESID 142 (S): H 9.196 9.196 7.595 1.601 RESID 143 (R): N 120.189 120.189 120.495 -0.306 RESID 143 (R): C 171.596 171.596 177.600 -6.004 RESID 143 (R): H 8.943 8.943 7.772 1.171 RESID 144 (L): N 122.907 122.907 119.840 3.067 RESID 144 (L): C 174.393 174.393 175.381 -0.988 RESID 144 (L): CA 53.375 53.375 56.491 -3.116 RESID 144 (L): H 8.395 8.395 7.919 0.476 RESID 145 (A): N 114.159 114.159 114.638 -0.479 RESID 145 (A): C 171.752 171.752 174.979 -3.227 RESID 145 (A): CA 48.129 48.129 51.538 -3.409 RESID 145 (A): H 7.356 7.356 7.320 0.036 RESID 146 (C): N 110.738 110.738 119.998 -9.260 RESID 146 (C): C 170.087 170.087 174.048 -3.961 RESID 146 (C): CA 51.077 51.077 57.330 -6.253 RESID 146 (C): H 9.008 9.008 8.207 0.801 RESID 147 (G): N 106.461 106.461 107.605 -1.144 RESID 147 (G): C 167.909 167.909 172.394 -4.485 RESID 147 (G): CA 42.674 42.674 44.825 -2.151 RESID 147 (G): H 8.018 8.018 7.998 0.020 RESID 148 (V): N 124.054 124.054 120.884 3.170 RESID 148 (V): C 172.084 172.084 175.216 -3.132 RESID 148 (V): CA 59.635 59.635 63.031 -3.396 RESID 148 (V): H 8.434 8.434 8.507 -0.073 RESID 149 (I): N 126.918 126.918 129.227 -2.309 RESID 149 (I): C 171.804 171.804 174.472 -2.668 RESID 149 (I): CA 59.184 59.184 59.219 -0.035 RESID 149 (I): H 8.613 8.613 8.423 0.190 RESID 150 (G): N 116.493 116.493 115.257 1.236 RESID 150 (G): C 170.188 170.188 171.794 -1.606 RESID 150 (G): CA 40.120 40.120 45.188 -5.068 RESID 150 (G): H 9.283 9.283 8.161 1.122 RESID 151 (I): N 120.189 120.189 122.397 -2.208 RESID 151 (I): C 172.231 172.231 174.639 -2.408 RESID 151 (I): CA 60.372 60.372 61.480 -1.108 RESID 151 (I): H 8.943 8.943 8.517 0.426 RESID 152 (A): N 129.719 129.719 131.525 -1.806 RESID 152 (A): CA 46.772 46.772 50.499 -3.727 RESID 152 (A): H 8.170 8.170 7.972 0.198 N HA C CA CB H RESID 3 (K): 6.571 ----- -2.474 -3.349 ----- 1.176 RESID 4 (A): 0.255 ----- -3.113 -3.009 ----- 0.896 RESID 5 (V): 1.718 ----- -6.302 -4.248 ----- 0.776 RESID 6 (A): -3.234 ----- -4.640 -2.454 ----- 0.708 RESID 7 (V): 2.938 ----- -1.789 -2.374 ----- 0.783 RESID 8 (L): -2.656 ----- -3.945 -3.330 ----- 0.399 RESID 9 (K): -3.987 ----- -2.239 -4.189 ----- 0.302 RESID 10 (G): -0.589 ----- -2.702 -3.034 ----- 0.509 RESID 11 (D): 0.340 ----- -2.948 -2.824 ----- 0.695 RESID 12 (G): -3.672 ----- ----- -3.946 ----- 0.213 RESID 13 (P): ----- ----- -3.772 ----- ----- ----- RESID 14 (V): 5.191 ----- -2.324 -2.040 ----- -0.760 RESID 15 (Q): 0.198 ----- -3.610 -3.460 ----- -0.806 RESID 16 (G): -3.409 ----- -4.392 -0.903 ----- -0.022 RESID 17 (I): 5.671 ----- -2.265 -1.318 ----- 0.243 RESID 18 (I): 1.625 ----- -5.975 -5.583 ----- 0.573 RESID 19 (N): -2.385 ----- -4.960 -2.288 ----- 0.963 RESID 20 (F): -5.404 ----- -1.348 -3.185 ----- 0.179 RESID 21 (E): 2.016 ----- -6.533 -0.852 ----- 0.992 RESID 22 (Q): 7.148 ----- ----- -3.446 ----- 0.778 RESID 23 (K): 1.751 ----- ----- 0.803 ----- 1.059 RESID 24 (E): ----- ----- ----- -7.509 ----- ----- RESID 25 (S): ----- ----- ----- -0.867 ----- ----- RESID 27 (G): 0.988 ----- ----- -1.974 ----- -0.172 RESID 28 (P): ----- ----- -3.312 ----- ----- ----- RESID 29 (V): 1.620 ----- -3.876 -3.944 ----- 0.689 RESID 30 (K): -1.376 ----- -3.176 -3.164 ----- -0.239 RESID 31 (V): 2.796 ----- -2.646 -2.797 ----- 1.384 RESID 32 (W): 2.218 ----- -3.702 -2.494 ----- 1.038 RESID 33 (G): -1.659 ----- -3.630 -2.909 ----- -0.111 RESID 34 (S): -1.640 ----- -3.912 -1.745 ----- -0.083 RESID 35 (I): 0.168 ----- -4.456 -2.577 ----- 0.382 RESID 36 (K): -0.323 ----- -3.143 -2.907 ----- -0.213 RESID 37 (G): -5.023 ----- -0.678 -2.683 ----- 0.268 RESID 38 (L): 0.856 ----- -2.260 -4.433 ----- -0.166 RESID 39 (T): -6.193 ----- -0.833 -4.249 ----- 0.361 RESID 40 (E): -0.971 ----- -0.849 -2.429 ----- 0.745 RESID 41 (G): 2.814 ----- -2.559 -5.101 ----- 0.375 RESID 42 (L): -2.327 ----- -2.569 -2.550 ----- -0.178 RESID 43 (H): -1.748 ----- -2.078 -4.182 ----- 1.295 RESID 44 (G): 2.072 ----- -4.014 0.033 ----- 0.692 RESID 45 (F): 3.081 ----- ----- -4.887 ----- 0.663 RESID 46 (H): -4.798 ----- -1.278 -5.958 ----- -0.301 RESID 47 (V): -0.127 ----- -0.077 -2.336 ----- 1.234 RESID 48 (H): 7.971 ----- -2.199 -2.217 ----- 1.525 RESID 49 (E): -6.031 ----- -2.492 1.871 ----- 0.035 RESID 50 (F): -13.270 ----- 1.516 -6.760 ----- 0.499 RESID 51 (G): 10.051 ----- -4.672 ----- ----- 2.298 RESID 52 (D): -9.566 ----- ----- -5.984 ----- -3.211 RESID 53 (N): 13.888 ----- ----- -4.596 ----- 1.608 RESID 54 (T): ----- ----- -6.900 ----- ----- ----- RESID 55 (A): 4.218 ----- -2.373 -6.261 ----- 0.048 RESID 56 (G): 1.717 ----- -1.675 -2.515 ----- 0.001 RESID 57 (C): -6.015 ----- 0.273 -7.235 ----- 0.573 RESID 58 (T): 0.575 ----- ----- -7.284 ----- -0.542 RESID 59 (S): ----- ----- -3.480 -5.410 ----- ----- RESID 60 (A): 0.274 ----- ----- -1.801 ----- -0.797 RESID 61 (G): -6.140 ----- ----- -1.028 ----- 0.442 RESID 62 (P): ----- ----- -2.940 ----- ----- ----- RESID 63 (H): -4.666 ----- ----- -2.853 ----- -0.811 RESID 64 (F): ----- ----- -3.538 ----- ----- ----- RESID 65 (N): 6.423 ----- ----- -1.861 ----- 0.907 RESID 67 (L): 3.434 ----- -4.805 -4.729 ----- -0.318 RESID 68 (S): -2.891 ----- ----- -3.475 ----- -0.454 RESID 69 (R): 3.821 ----- -3.399 -4.549 ----- 1.241 RESID 70 (K): -1.903 ----- -5.995 -6.984 ----- 0.675 RESID 71 (H): -6.232 ----- -2.452 -4.162 ----- -1.475 RESID 72 (G): 4.949 ----- -4.571 -3.684 ----- -1.564 RESID 73 (G): -5.325 ----- ----- -3.045 ----- 0.327 RESID 74 (P): ----- ----- -0.605 ----- ----- ----- RESID 75 (K): -0.252 ----- -2.332 -4.934 ----- 0.812 RESID 76 (D): 3.025 ----- -1.065 -2.843 ----- -0.474 RESID 77 (E): -2.841 ----- -0.966 1.263 ----- 0.249 RESID 78 (E): -0.899 ----- -8.788 -5.911 ----- -0.535 RESID 79 (R): 2.535 ----- -2.583 -3.033 ----- -0.658 RESID 80 (H): -1.640 ----- ----- -4.293 ----- 0.450 RESID 81 (V): ----- ----- -1.952 ----- ----- ----- RESID 82 (G): -11.597 ----- -2.831 -2.337 ----- 0.821 RESID 83 (D): 2.994 ----- -6.039 -0.561 ----- -0.076 RESID 84 (L): 5.660 ----- -2.581 -2.518 ----- -1.150 RESID 85 (G): 1.157 ----- -6.157 -1.817 ----- -0.060 RESID 86 (N): -2.031 ----- -0.815 -3.187 ----- 0.153 RESID 87 (V): -1.232 ----- -3.335 -4.202 ----- 0.671 RESID 88 (T): 0.373 ----- -2.865 -2.575 ----- 0.319 RESID 89 (A): -3.179 ----- -1.503 -3.961 ----- 0.684 RESID 90 (D): -0.960 ----- -3.136 -5.855 ----- 0.262 RESID 91 (K): -4.488 ----- -1.291 -2.292 ----- -0.017 RESID 92 (D): 2.522 ----- -2.602 -1.915 ----- 0.659 RESID 93 (G): 1.561 ----- -3.426 -1.184 ----- -0.409 RESID 94 (V): -4.446 ----- -0.965 -3.195 ----- 0.025 RESID 95 (A): 0.992 ----- -4.135 -3.396 ----- 1.973 RESID 96 (D): 3.231 ----- -2.934 ----- ----- -0.009 RESID 97 (V): 3.160 ----- -1.889 -2.067 ----- 0.239 RESID 98 (S): -2.471 ----- -3.362 -2.280 ----- 0.640 RESID 99 (I): 3.634 ----- -3.881 -2.513 ----- 1.023 RESID 100 (E): -2.532 ----- -2.483 -4.014 ----- -0.108 RESID 101 (D): 4.879 ----- -3.928 -1.941 ----- 1.139 RESID 102 (S): 3.379 ----- -2.670 -2.622 ----- 0.368 RESID 103 (V): 0.640 ----- ----- -1.572 ----- 0.225 RESID 104 (I): ----- ----- -5.575 -0.258 ----- ----- RESID 105 (S): -9.602 ----- -4.583 -6.356 ----- -0.472 RESID 106 (L): -4.517 ----- ----- ----- ----- -0.014 RESID 107 (S): ----- ----- -4.224 -3.854 ----- ----- RESID 108 (G): -6.392 ----- -0.780 -2.480 ----- 0.508 RESID 109 (D): 2.356 ----- -3.762 ----- ----- 1.180 RESID 110 (H): -3.548 ----- ----- ----- ----- 1.301 RESID 111 (S): -2.142 ----- ----- -2.414 ----- -1.480 RESID 112 (I): -2.162 ----- -4.014 -4.727 ----- -0.412 RESID 113 (I): 2.272 ----- -2.302 -2.238 ----- 0.180 RESID 114 (G): -3.495 ----- -4.170 -2.271 ----- 0.923 RESID 115 (R): -5.281 ----- -4.148 -4.732 ----- -0.576 RESID 116 (T): -0.941 ----- -2.581 -1.976 ----- -2.155 RESID 117 (L): 1.808 ----- -4.231 -3.300 ----- 0.460 RESID 118 (V): 1.844 ----- -4.275 -3.417 ----- 0.434 RESID 119 (V): -4.376 ----- -3.294 -5.452 ----- 0.268 RESID 120 (H): 5.236 ----- -0.998 -0.638 ----- 0.960 RESID 121 (E): -1.548 ----- -3.471 -0.756 ----- 0.568 RESID 122 (K): -6.597 ----- -3.008 -4.798 ----- 0.605 RESID 123 (A): -2.736 ----- -4.083 -4.100 ----- -0.732 RESID 124 (D): -1.639 ----- -0.986 -4.029 ----- 2.001 RESID 125 (D): 8.126 ----- -1.934 -4.799 ----- 1.946 RESID 126 (L): -7.563 ----- -4.392 ----- ----- 2.092 RESID 127 (G): 2.761 ----- ----- -1.942 ----- 0.470 RESID 128 (K): -1.529 ----- ----- -4.707 ----- 0.035 RESID 129 (G): 0.855 ----- -3.628 -4.615 ----- 0.531 RESID 130 (G): -0.025 ----- -3.333 -2.491 ----- 0.397 RESID 131 (N): -6.527 ----- -2.184 ----- ----- -1.077 RESID 132 (E): 1.426 ----- -5.693 ----- ----- 0.203 RESID 133 (E): 1.839 ----- -2.072 ----- ----- 0.271 RESID 134 (S): -0.515 ----- ----- -2.105 ----- -0.044 RESID 135 (T): -13.596 ----- -1.644 -3.493 ----- -0.688 RESID 136 (K): 0.944 ----- ----- ----- ----- 0.440 RESID 137 (T): -3.826 ----- ----- ----- ----- 1.065 RESID 138 (G): 0.600 ----- ----- -2.407 ----- -0.440 RESID 139 (N): -15.451 ----- ----- ----- ----- -0.683 RESID 140 (A): -9.331 ----- -3.582 ----- ----- -1.620 RESID 141 (G): -5.350 ----- -0.478 ----- ----- -0.088 RESID 142 (S): 3.414 ----- -4.902 ----- ----- 1.601 RESID 143 (R): -0.306 ----- -6.004 ----- ----- 1.171 RESID 144 (L): 3.067 ----- -0.988 -3.116 ----- 0.476 RESID 145 (A): -0.479 ----- -3.227 -3.409 ----- 0.036 RESID 146 (C): -9.260 ----- -3.961 -6.253 ----- 0.801 RESID 147 (G): -1.144 ----- -4.485 -2.151 ----- 0.020 RESID 148 (V): 3.170 ----- -3.132 -3.396 ----- -0.073 RESID 149 (I): -2.309 ----- -2.668 -0.035 ----- 0.190 RESID 150 (G): 1.236 ----- -1.606 -5.068 ----- 1.122 RESID 151 (I): -2.208 ----- -2.408 -1.108 ----- 0.426 RESID 152 (A): -1.806 ----- ----- -3.727 ----- 0.198 DATA CS_STAT_INFO N RMS: 4.634 ppm Count: 136 Average Difference: 0.723 +/- 4.594 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.499 ppm Count: 120 Average Difference: 3.102 +/- 1.626 ppm DATA CS_STAT_INFO CA RMS: 3.643 ppm Count: 125 Average Difference: 3.197 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.867 ppm Count: 136 Average Difference: -0.278 +/- 0.824 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.450 -3.311 RESID 3 (K): N 123.998 123.998 120.222 3.776 RESID 3 (K): C 171.607 171.607 174.362 -2.755 RESID 3 (K): CA 51.178 51.178 54.525 -3.347 RESID 3 (K): H 8.666 8.666 7.661 1.005 RESID 4 (A): N 123.295 123.295 121.027 2.268 RESID 4 (A): C 172.145 172.145 175.317 -3.172 RESID 4 (A): CA 47.504 47.504 50.478 -2.974 RESID 4 (A): H 9.116 9.116 8.433 0.683 RESID 5 (V): N 121.466 121.466 114.303 7.163 RESID 5 (V): C 167.836 167.836 174.073 -6.237 RESID 5 (V): CA 56.875 56.875 59.199 -2.324 RESID 5 (V): H 9.545 9.545 8.942 0.603 RESID 6 (A): N 125.984 125.984 121.959 4.025 RESID 6 (A): C 171.607 171.607 175.832 -4.225 RESID 6 (A): CA 47.471 47.471 51.019 -3.548 RESID 6 (A): H 9.177 9.177 8.347 0.830 RESID 7 (V): N 123.600 123.600 124.131 -0.531 RESID 7 (V): C 172.244 172.244 174.589 -2.345 RESID 7 (V): CA 58.476 58.476 61.364 -2.888 RESID 7 (V): H 9.116 9.116 8.386 0.730 RESID 8 (L): N 126.455 126.455 128.697 -2.242 RESID 8 (L): C 172.557 172.557 175.943 -3.386 RESID 8 (L): CA 51.052 51.052 54.259 -3.207 RESID 8 (L): H 8.916 8.916 8.770 0.146 RESID 9 (K): N 120.820 120.820 122.053 -1.233 RESID 9 (K): C 172.509 172.509 174.884 -2.375 RESID 9 (K): CA 51.897 51.897 55.924 -4.027 RESID 9 (K): H 8.315 8.315 8.116 0.199 RESID 10 (G): N 111.249 111.249 112.561 -1.312 RESID 10 (G): C 169.847 169.847 173.649 -3.802 RESID 10 (G): CA 42.275 42.275 45.095 -2.820 RESID 10 (G): H 8.968 8.968 8.139 0.829 RESID 11 (D): N 120.904 120.904 120.487 0.417 RESID 11 (D): C 173.132 173.132 177.324 -4.192 RESID 11 (D): CA 51.317 51.317 55.967 -4.650 RESID 11 (D): H 8.745 8.745 8.461 0.284 RESID 12 (G): N 109.862 109.862 109.241 0.621 RESID 12 (G): CA 41.200 41.200 43.239 -2.039 RESID 12 (G): H 7.985 7.985 8.239 -0.254 RESID 13 (P): C 173.640 173.640 175.672 -2.032 RESID 14 (V): N 120.414 120.414 119.008 1.406 RESID 14 (V): C 172.804 172.804 175.047 -2.243 RESID 14 (V): CA 59.884 59.884 60.058 -0.174 RESID 14 (V): H 7.476 7.476 7.895 -0.419 RESID 15 (Q): N 122.664 122.664 126.172 -3.508 RESID 15 (Q): C 171.168 171.168 175.300 -4.132 RESID 15 (Q): CA 50.679 50.679 54.863 -4.184 RESID 15 (Q): H 7.938 7.938 8.527 -0.589 RESID 16 (G): N 107.018 107.018 109.344 -2.326 RESID 16 (G): C 167.726 167.726 171.879 -4.153 RESID 16 (G): CA 43.625 43.625 45.453 -1.829 RESID 16 (G): H 8.288 8.288 8.197 0.091 RESID 17 (I): N 120.248 120.248 115.601 4.647 RESID 17 (I): C 171.194 171.194 173.906 -2.712 RESID 17 (I): CA 58.497 58.497 59.649 -1.152 RESID 17 (I): H 7.948 7.948 7.864 0.084 RESID 18 (I): N 125.851 125.851 125.181 0.670 RESID 18 (I): C 168.889 168.889 175.351 -6.462 RESID 18 (I): CA 53.431 53.431 59.512 -6.081 RESID 18 (I): H 8.725 8.725 8.492 0.233 RESID 19 (N): N 123.256 123.256 125.230 -1.974 RESID 19 (N): C 168.903 168.903 174.328 -5.425 RESID 19 (N): CA 49.088 49.088 52.404 -3.316 RESID 19 (N): H 8.727 8.727 8.780 -0.053 RESID 20 (F): N 113.849 113.849 121.214 -7.365 RESID 20 (F): C 173.219 173.219 174.835 -1.616 RESID 20 (F): CA 52.058 52.058 57.254 -5.196 RESID 20 (F): H 8.399 8.399 8.806 -0.407 RESID 21 (E): N 121.454 121.454 124.268 -2.814 RESID 21 (E): C 170.280 170.280 175.707 -5.427 RESID 21 (E): CA 53.044 53.044 55.028 -1.984 RESID 21 (E): H 9.526 9.526 8.668 0.858 RESID 22 (Q): N 130.340 130.340 122.089 8.251 RESID 22 (Q): CA 51.180 51.180 54.584 -3.405 RESID 22 (Q): H 9.305 9.305 8.522 0.783 RESID 23 (K): N 128.657 128.657 126.792 1.865 RESID 23 (K): CA 57.241 57.241 55.431 1.810 RESID 23 (K): H 9.088 9.088 8.951 0.137 RESID 24 (E): CA 51.392 51.392 58.961 -7.569 RESID 25 (S): CA 58.078 58.078 58.444 -0.366 RESID 27 (G): N 108.125 108.125 111.074 -2.949 RESID 27 (G): CA 42.925 42.925 44.549 -1.624 RESID 27 (G): H 8.032 8.032 8.126 -0.094 RESID 28 (P): C 173.128 173.128 176.460 -3.332 RESID 29 (V): N 121.267 121.267 123.407 -2.140 RESID 29 (V): C 172.198 172.198 175.038 -2.840 RESID 29 (V): CA 57.720 57.720 61.857 -4.137 RESID 29 (V): H 9.089 9.089 8.240 0.849 RESID 30 (K): N 127.589 127.589 129.002 -1.413 RESID 30 (K): C 172.098 172.098 174.394 -2.296 RESID 30 (K): CA 52.642 52.642 55.125 -2.483 RESID 30 (K): H 9.200 9.200 9.153 0.047 RESID 31 (V): N 126.037 126.037 120.289 5.748 RESID 31 (V): C 172.244 172.244 174.200 -1.956 RESID 31 (V): CA 57.139 57.139 59.284 -2.145 RESID 31 (V): H 9.282 9.282 8.252 1.030 RESID 32 (W): N 125.414 125.414 124.278 1.136 RESID 32 (W): C 170.156 170.156 174.111 -3.955 RESID 32 (W): CA 53.137 53.137 57.765 -4.628 RESID 32 (W): H 8.983 8.983 8.454 0.529 RESID 33 (G): N 107.848 107.848 113.261 -5.413 RESID 33 (G): C 168.400 168.400 172.101 -3.701 RESID 33 (G): CA 41.567 41.567 45.456 -3.889 RESID 33 (G): H 8.360 8.360 8.169 0.191 RESID 34 (S): N 114.377 114.377 118.326 -3.949 RESID 34 (S): C 169.618 169.618 173.784 -4.166 RESID 34 (S): CA 53.875 53.875 56.513 -2.638 RESID 34 (S): H 7.838 7.838 8.217 -0.379 RESID 35 (I): N 123.149 123.149 115.811 7.338 RESID 35 (I): C 169.713 169.713 173.966 -4.253 RESID 35 (I): CA 56.769 56.769 59.335 -2.566 RESID 35 (I): H 8.496 8.496 7.959 0.537 RESID 36 (K): N 123.803 123.803 122.549 1.254 RESID 36 (K): C 172.260 172.260 175.266 -3.006 RESID 36 (K): CA 51.150 51.150 54.394 -3.244 RESID 36 (K): H 9.091 9.091 8.335 0.756 RESID 37 (G): N 105.495 105.495 109.314 -3.819 RESID 37 (G): C 171.641 171.641 173.022 -1.381 RESID 37 (G): CA 42.361 42.361 43.427 -1.066 RESID 37 (G): H 8.237 8.237 8.111 0.126 RESID 38 (L): N 120.966 120.966 118.494 2.472 RESID 38 (L): C 174.112 174.112 177.740 -3.628 RESID 38 (L): CA 50.471 50.471 54.764 -4.293 RESID 38 (L): H 8.156 8.156 8.010 0.146 RESID 39 (T): N 110.363 110.363 115.045 -4.682 RESID 39 (T): C 173.102 173.102 174.245 -1.143 RESID 39 (T): CA 58.194 58.194 63.828 -5.635 RESID 39 (T): H 8.660 8.660 8.338 0.322 RESID 40 (E): N 125.818 125.818 126.213 -0.395 RESID 40 (E): C 173.134 173.134 175.434 -2.300 RESID 40 (E): CA 54.356 54.356 55.219 -0.863 RESID 40 (E): H 8.804 8.804 7.903 0.901 RESID 41 (G): N 113.875 113.875 107.669 6.206 RESID 41 (G): C 170.046 170.046 172.745 -2.699 RESID 41 (G): CA 40.054 40.054 45.475 -5.421 RESID 41 (G): H 8.763 8.763 8.563 0.200 RESID 42 (L): N 120.137 120.137 114.688 5.449 RESID 42 (L): C 174.218 174.218 174.434 -0.216 RESID 42 (L): CA 52.155 52.155 54.330 -2.175 RESID 42 (L): H 8.313 8.313 8.107 0.206 RESID 43 (H): N 114.385 114.385 119.733 -5.348 RESID 43 (H): C 171.504 171.504 174.085 -2.581 RESID 43 (H): CA 50.985 50.985 56.263 -5.278 RESID 43 (H): H 8.712 8.712 8.295 0.417 RESID 44 (G): N 108.872 108.872 107.791 1.081 RESID 44 (G): C 168.656 168.656 172.570 -3.914 RESID 44 (G): CA 44.195 44.195 45.270 -1.075 RESID 44 (G): H 8.875 8.875 9.483 -0.608 RESID 45 (F): N 126.439 126.439 120.906 5.533 RESID 45 (F): CA 53.098 53.098 57.360 -4.262 RESID 45 (F): H 8.111 8.111 7.644 0.467 RESID 46 (H): N 115.353 115.353 124.577 -9.224 RESID 46 (H): C 172.415 172.415 174.003 -1.588 RESID 46 (H): CA 49.206 49.206 54.486 -5.280 RESID 46 (H): H 8.107 8.107 6.976 1.131 RESID 47 (V): N 120.548 120.548 125.253 -4.705 RESID 47 (V): C 173.900 173.900 173.980 -0.080 RESID 47 (V): CA 58.792 58.792 61.740 -2.948 RESID 47 (V): H 9.366 9.366 8.026 1.340 RESID 48 (H): N 129.236 129.236 126.244 2.992 RESID 48 (H): C 171.084 171.084 174.298 -3.214 RESID 48 (H): CA 52.756 52.756 54.473 -1.717 RESID 48 (H): H 10.210 10.210 8.384 1.826 RESID 49 (E): N 118.119 118.119 126.984 -8.865 RESID 49 (E): C 171.635 171.635 175.810 -4.175 RESID 49 (E): CA 57.759 57.759 55.824 1.935 RESID 49 (E): H 8.492 8.492 8.048 0.444 RESID 50 (F): N 110.329 110.329 122.120 -11.791 RESID 50 (F): C 175.252 175.252 174.776 0.476 RESID 50 (F): CA 52.900 52.900 58.722 -5.822 RESID 50 (F): H 8.580 8.580 8.388 0.192 RESID 51 (G): N 119.251 119.251 113.210 6.041 RESID 51 (G): C 168.248 168.248 174.427 -6.179 RESID 51 (G): H 10.208 10.208 8.004 2.204 RESID 52 (D): N 114.958 114.958 119.652 -4.694 RESID 52 (D): CA 48.891 48.891 55.971 -7.080 RESID 52 (D): H 5.834 5.834 8.622 -2.788 RESID 53 (N): N 128.224 128.224 118.989 9.235 RESID 53 (N): CA 48.233 48.233 52.349 -4.116 RESID 53 (N): H 9.360 9.360 7.707 1.653 RESID 54 (T): C 168.656 168.656 174.793 -6.137 RESID 55 (A): N 126.661 126.661 118.189 8.472 RESID 55 (A): C 174.185 174.185 175.814 -1.629 RESID 55 (A): CA 46.155 46.155 51.082 -4.927 RESID 55 (A): H 8.390 8.390 7.966 0.424 RESID 56 (G): N 107.903 107.903 105.628 2.275 RESID 56 (G): C 171.578 171.578 173.376 -1.798 RESID 56 (G): CA 42.580 42.580 45.254 -2.674 RESID 56 (G): H 7.282 7.282 7.474 -0.192 RESID 57 (C): N 117.952 117.952 127.183 -9.231 RESID 57 (C): C 175.209 175.209 175.091 0.118 RESID 57 (C): CA 49.088 49.088 58.422 -9.334 RESID 57 (C): H 8.900 8.900 8.962 -0.062 RESID 58 (T): N 119.852 119.852 119.984 -0.132 RESID 58 (T): CA 58.239 58.239 65.802 -7.563 RESID 58 (T): H 8.505 8.505 8.062 0.443 RESID 59 (S): C 170.763 170.763 175.584 -4.821 RESID 59 (S): CA 55.609 55.609 60.783 -5.174 RESID 60 (A): N 119.753 119.753 123.861 -4.108 RESID 60 (A): CA 49.940 49.940 51.865 -1.925 RESID 60 (A): H 6.898 6.898 7.772 -0.874 RESID 61 (G): N 101.351 101.351 109.253 -7.902 RESID 61 (G): CA 42.805 42.805 45.303 -2.498 RESID 61 (G): H 7.730 7.730 8.096 -0.366 RESID 62 (P): C 172.276 172.276 176.014 -3.738 RESID 63 (H): N 115.023 115.023 118.262 -3.239 RESID 63 (H): CA 52.119 52.119 53.928 -1.809 RESID 63 (H): H 7.474 7.474 7.955 -0.481 RESID 64 (F): C 171.731 171.731 174.463 -2.732 RESID 65 (N): N 126.978 126.978 119.979 6.999 RESID 65 (N): CA 47.753 47.753 50.038 -2.285 RESID 65 (N): H 9.426 9.426 8.645 0.781 RESID 67 (L): N 117.937 117.937 116.841 1.096 RESID 67 (L): C 172.580 172.580 177.398 -4.818 RESID 67 (L): CA 50.911 50.911 55.024 -4.113 RESID 67 (L): H 7.720 7.720 8.219 -0.499 RESID 68 (S): N 110.842 110.842 116.904 -6.062 RESID 68 (S): CA 55.953 55.953 59.108 -3.155 RESID 68 (S): H 7.428 7.428 7.759 -0.331 RESID 69 (R): N 120.782 120.782 118.057 2.725 RESID 69 (R): C 173.381 173.381 176.167 -2.786 RESID 69 (R): CA 50.543 50.543 55.039 -4.496 RESID 69 (R): H 8.508 8.508 8.062 0.446 RESID 70 (K): N 118.055 118.055 120.344 -2.289 RESID 70 (K): C 169.994 169.994 176.416 -6.422 RESID 70 (K): CA 52.596 52.596 55.474 -2.878 RESID 70 (K): H 8.745 8.745 8.041 0.704 RESID 71 (H): N 111.871 111.871 115.834 -3.963 RESID 71 (H): C 171.534 171.534 174.431 -2.897 RESID 71 (H): CA 52.549 52.549 56.231 -3.682 RESID 71 (H): H 7.152 7.152 7.851 -0.699 RESID 72 (G): N 112.910 112.910 112.172 0.738 RESID 72 (G): C 168.634 168.634 173.820 -5.186 RESID 72 (G): CA 41.274 41.274 44.926 -3.652 RESID 72 (G): H 7.209 7.209 7.912 -0.703 RESID 73 (G): N 105.207 105.207 108.049 -2.842 RESID 73 (G): CA 41.221 41.221 43.576 -2.355 RESID 73 (G): H 8.789 8.789 7.832 0.957 RESID 74 (P): C 175.753 175.753 176.523 -0.770 RESID 75 (K): N 114.868 114.868 114.439 0.429 RESID 75 (K): C 173.640 173.640 175.096 -1.456 RESID 75 (K): CA 51.103 51.103 55.115 -4.012 RESID 75 (K): H 8.651 8.651 7.392 1.259 RESID 76 (D): N 120.414 120.414 118.915 1.499 RESID 76 (D): C 172.557 172.557 175.113 -2.556 RESID 76 (D): CA 51.309 51.309 55.298 -3.989 RESID 76 (D): H 7.461 7.461 8.172 -0.711 RESID 77 (E): N 120.820 120.820 120.383 0.437 RESID 77 (E): C 174.101 174.101 177.297 -3.196 RESID 77 (E): CA 55.513 55.513 55.306 0.207 RESID 77 (E): H 8.315 8.315 8.153 0.162 RESID 78 (E): N 119.251 119.251 123.931 -4.680 RESID 78 (E): C 168.285 168.285 175.794 -7.509 RESID 78 (E): CA 52.078 52.078 57.700 -5.622 RESID 78 (E): H 8.109 8.109 8.308 -0.199 RESID 79 (R): N 118.991 118.991 116.891 2.100 RESID 79 (R): C 172.123 172.123 174.977 -2.854 RESID 79 (R): CA 51.074 51.074 56.386 -5.312 RESID 79 (R): H 6.999 6.999 7.988 -0.989 RESID 80 (H): N 118.000 118.000 119.357 -1.357 RESID 80 (H): CA 49.953 49.953 54.522 -4.569 RESID 80 (H): H 8.355 8.355 7.979 0.376 RESID 81 (V): C 173.460 173.460 175.081 -1.621 RESID 82 (G): N 97.322 97.322 114.385 -17.063 RESID 82 (G): C 170.370 170.370 172.096 -1.726 RESID 82 (G): CA 42.688 42.688 44.906 -2.218 RESID 82 (G): H 8.487 8.487 7.742 0.745 RESID 83 (D): N 120.890 120.890 120.735 0.155 RESID 83 (D): C 168.737 168.737 173.902 -5.165 RESID 83 (D): CA 52.918 52.918 53.465 -0.547 RESID 83 (D): H 7.127 7.127 8.221 -1.094 RESID 84 (L): N 120.154 120.154 119.397 0.757 RESID 84 (L): C 173.212 173.212 175.075 -1.863 RESID 84 (L): CA 50.433 50.433 54.246 -3.813 RESID 84 (L): H 7.128 7.128 8.423 -1.295 RESID 85 (G): N 106.867 106.867 106.456 0.411 RESID 85 (G): C 167.654 167.654 173.880 -6.226 RESID 85 (G): CA 43.011 43.011 45.532 -2.522 RESID 85 (G): H 8.260 8.260 8.346 -0.086 RESID 86 (N): N 117.454 117.454 117.892 -0.438 RESID 86 (N): C 173.942 173.942 174.087 -0.145 RESID 86 (N): CA 49.266 49.266 52.365 -3.099 RESID 86 (N): H 8.041 8.041 8.100 -0.059 RESID 87 (V): N 113.370 113.370 119.079 -5.709 RESID 87 (V): C 171.526 171.526 175.169 -3.643 RESID 87 (V): CA 55.708 55.708 61.298 -5.590 RESID 87 (V): H 8.960 8.960 8.471 0.489 RESID 88 (T): N 117.939 117.939 118.089 -0.150 RESID 88 (T): C 170.367 170.367 172.969 -2.602 RESID 88 (T): CA 58.694 58.694 61.473 -2.779 RESID 88 (T): H 8.681 8.681 8.117 0.564 RESID 89 (A): N 128.674 128.674 127.971 0.703 RESID 89 (A): C 174.480 174.480 174.681 -0.201 RESID 89 (A): CA 46.369 46.369 50.301 -3.933 RESID 89 (A): H 9.377 9.377 8.751 0.626 RESID 90 (D): N 124.235 124.235 117.998 6.237 RESID 90 (D): C 173.825 173.825 177.146 -3.321 RESID 90 (D): CA 49.347 49.347 52.457 -3.110 RESID 90 (D): H 8.455 8.455 7.992 0.463 RESID 91 (K): N 114.942 114.942 118.166 -3.224 RESID 91 (K): C 174.101 174.101 177.721 -3.620 RESID 91 (K): CA 55.279 55.279 59.124 -3.845 RESID 91 (K): H 8.231 8.231 8.595 -0.364 RESID 92 (D): N 119.251 119.251 119.465 -0.214 RESID 92 (D): C 173.020 173.020 175.421 -2.401 RESID 92 (D): CA 51.127 51.127 55.331 -4.204 RESID 92 (D): H 8.109 8.109 7.652 0.457 RESID 93 (G): N 110.868 110.868 105.261 5.607 RESID 93 (G): C 169.706 169.706 172.829 -3.123 RESID 93 (G): CA 43.763 43.763 45.074 -1.310 RESID 93 (G): H 8.405 8.405 7.807 0.598 RESID 94 (V): N 118.755 118.755 124.222 -5.467 RESID 94 (V): C 173.510 173.510 173.556 -0.046 RESID 94 (V): CA 58.185 58.185 61.429 -3.244 RESID 94 (V): H 7.814 7.814 7.957 -0.143 RESID 95 (A): N 131.313 131.313 132.290 -0.977 RESID 95 (A): C 171.635 171.635 175.720 -4.085 RESID 95 (A): CA 46.914 46.914 50.825 -3.912 RESID 95 (A): H 9.763 9.763 8.716 1.047 RESID 96 (D): N 125.170 125.170 122.263 2.907 RESID 96 (D): C 172.336 172.336 175.993 -3.657 RESID 96 (D): H 8.515 8.515 8.633 -0.118 RESID 97 (V): N 125.879 125.879 120.848 5.031 RESID 97 (V): C 173.488 173.488 175.191 -1.703 RESID 97 (V): CA 58.243 58.243 61.687 -3.443 RESID 97 (V): H 8.703 8.703 7.963 0.740 RESID 98 (S): N 123.017 123.017 123.287 -0.270 RESID 98 (S): C 169.715 169.715 173.809 -4.094 RESID 98 (S): CA 55.068 55.068 58.098 -3.030 RESID 98 (S): H 8.784 8.784 8.122 0.662 RESID 99 (I): N 125.807 125.807 121.400 4.407 RESID 99 (I): C 171.321 171.321 175.079 -3.758 RESID 99 (I): CA 57.155 57.155 60.799 -3.644 RESID 99 (I): H 9.411 9.411 7.919 1.492 RESID 100 (E): N 124.068 124.068 126.365 -2.297 RESID 100 (E): C 172.098 172.098 174.348 -2.250 RESID 100 (E): CA 52.290 52.290 54.855 -2.565 RESID 100 (E): H 8.652 8.652 8.477 0.175 RESID 101 (D): N 126.109 126.109 121.181 4.928 RESID 101 (D): C 171.144 171.144 176.256 -5.112 RESID 101 (D): CA 51.419 51.419 53.653 -2.234 RESID 101 (D): H 9.317 9.317 8.121 1.196 RESID 102 (S): N 118.470 118.470 116.376 2.094 RESID 102 (S): C 171.596 171.596 174.136 -2.540 RESID 102 (S): CA 55.245 55.245 56.671 -1.426 RESID 102 (S): H 8.933 8.933 8.216 0.717 RESID 103 (V): N 123.179 123.179 119.853 3.326 RESID 103 (V): CA 61.450 61.450 63.316 -1.866 RESID 103 (V): H 8.148 8.148 9.288 -1.140 RESID 104 (I): C 169.576 169.576 175.136 -5.560 RESID 104 (I): CA 60.194 60.194 60.170 0.023 RESID 105 (S): N 107.618 107.618 119.724 -12.106 RESID 105 (S): C 170.046 170.046 173.392 -3.346 RESID 105 (S): CA 52.550 52.550 58.350 -5.800 RESID 105 (S): H 6.988 6.988 8.028 -1.040 RESID 106 (L): N 120.137 120.137 123.754 -3.617 RESID 106 (L): H 8.313 8.313 7.935 0.378 RESID 107 (S): C 170.701 170.701 174.495 -3.794 RESID 107 (S): CA 54.540 54.540 58.969 -4.429 RESID 108 (G): N 107.603 107.603 111.829 -4.226 RESID 108 (G): C 173.128 173.128 173.533 -0.405 RESID 108 (G): CA 41.287 41.287 43.981 -2.694 RESID 108 (G): H 8.717 8.717 8.098 0.619 RESID 109 (D): N 120.664 120.664 123.324 -2.660 RESID 109 (D): C 171.904 171.904 175.620 -3.716 RESID 109 (D): H 9.019 9.019 8.686 0.333 RESID 110 (H): N 116.324 116.324 119.416 -3.092 RESID 110 (H): H 9.283 9.283 8.780 0.503 RESID 111 (S): N 110.225 110.225 114.031 -3.806 RESID 111 (S): CA 54.681 54.681 61.589 -6.908 RESID 111 (S): H 7.156 7.156 7.755 -0.599 RESID 112 (I): N 117.053 117.053 111.787 5.266 RESID 112 (I): C 171.419 171.419 174.781 -3.362 RESID 112 (I): CA 57.239 57.239 61.781 -4.542 RESID 112 (I): H 7.837 7.837 7.680 0.157 RESID 113 (I): N 121.032 121.032 121.281 -0.249 RESID 113 (I): C 173.604 173.604 175.204 -1.600 RESID 113 (I): CA 58.318 58.318 60.626 -2.308 RESID 113 (I): H 7.592 7.592 7.785 -0.193 RESID 114 (G): N 112.661 112.661 116.786 -4.125 RESID 114 (G): C 169.739 169.739 173.095 -3.356 RESID 114 (G): CA 41.910 41.910 45.134 -3.224 RESID 114 (G): H 9.575 9.575 8.210 1.365 RESID 115 (R): N 118.398 118.398 122.125 -3.727 RESID 115 (R): C 171.079 171.079 175.677 -4.598 RESID 115 (R): CA 51.663 51.663 55.422 -3.759 RESID 115 (R): H 7.464 7.464 7.568 -0.104 RESID 116 (T): N 112.218 112.218 123.618 -11.400 RESID 116 (T): C 169.821 169.821 173.614 -3.793 RESID 116 (T): CA 59.633 59.633 62.988 -3.355 RESID 116 (T): H 6.677 6.677 8.082 -1.405 RESID 117 (L): N 129.477 129.477 129.693 -0.216 RESID 117 (L): C 171.126 171.126 175.548 -4.422 RESID 117 (L): CA 50.415 50.415 54.681 -4.266 RESID 117 (L): H 8.799 8.799 8.733 0.066 RESID 118 (V): N 125.091 125.091 124.782 0.309 RESID 118 (V): C 170.267 170.267 174.315 -4.048 RESID 118 (V): CA 58.139 58.139 61.037 -2.898 RESID 118 (V): H 8.906 8.906 8.283 0.623 RESID 119 (V): N 120.716 120.716 125.073 -4.357 RESID 119 (V): C 171.175 171.175 173.492 -2.317 RESID 119 (V): CA 55.271 55.271 59.132 -3.861 RESID 119 (V): H 7.982 7.982 8.230 -0.248 RESID 120 (H): N 125.052 125.052 116.051 9.001 RESID 120 (H): C 172.599 172.599 173.255 -0.656 RESID 120 (H): CA 53.394 53.394 54.251 -0.857 RESID 120 (H): H 8.935 8.935 8.497 0.438 RESID 121 (E): N 121.453 121.453 121.667 -0.214 RESID 121 (E): C 172.304 172.304 175.337 -3.033 RESID 121 (E): CA 56.090 56.090 56.376 -0.286 RESID 121 (E): H 9.178 9.178 8.765 0.413 RESID 122 (K): N 115.248 115.248 120.609 -5.361 RESID 122 (K): C 171.523 171.523 174.451 -2.928 RESID 122 (K): CA 50.619 50.619 55.034 -4.415 RESID 122 (K): H 8.478 8.478 7.912 0.566 RESID 123 (A): N 120.866 120.866 122.839 -1.973 RESID 123 (A): C 173.219 173.219 177.308 -4.089 RESID 123 (A): CA 48.850 48.850 53.121 -4.271 RESID 123 (A): H 7.796 7.796 8.536 -0.740 RESID 124 (D): N 121.799 121.799 123.516 -1.717 RESID 124 (D): C 174.458 174.458 175.352 -0.894 RESID 124 (D): CA 49.408 49.408 53.276 -3.868 RESID 124 (D): H 10.165 10.165 8.802 1.363 RESID 125 (D): N 129.369 129.369 119.022 10.347 RESID 125 (D): C 175.231 175.231 176.311 -1.080 RESID 125 (D): CA 50.939 50.939 53.461 -2.522 RESID 125 (D): H 10.055 10.055 7.942 2.113 RESID 126 (L): N 117.190 117.190 122.806 -5.616 RESID 126 (L): C 173.964 173.964 178.589 -4.625 RESID 126 (L): H 10.483 10.483 8.800 1.683 RESID 127 (G): N 103.809 103.809 104.697 -0.888 RESID 127 (G): CA 42.878 42.878 46.300 -3.422 RESID 127 (G): H 8.637 8.637 8.777 -0.140 RESID 128 (K): N 118.290 118.290 118.781 -0.491 RESID 128 (K): CA 51.740 51.740 55.995 -4.255 RESID 128 (K): H 7.158 7.158 7.746 -0.588 RESID 129 (G): N 108.507 108.507 108.895 -0.388 RESID 129 (G): C 171.524 171.524 174.440 -2.916 RESID 129 (G): CA 42.113 42.113 44.989 -2.876 RESID 129 (G): H 8.913 8.913 7.968 0.945 RESID 130 (G): N 108.537 108.537 109.926 -1.389 RESID 130 (G): C 169.994 169.994 174.076 -4.082 RESID 130 (G): CA 42.419 42.419 45.687 -3.268 RESID 130 (G): H 8.723 8.723 8.253 0.470 RESID 131 (N): N 111.951 111.951 121.532 -9.581 RESID 131 (N): C 172.236 172.236 176.484 -4.248 RESID 131 (N): H 7.152 7.152 8.079 -0.927 RESID 132 (E): N 120.461 120.461 122.724 -2.263 RESID 132 (E): C 171.084 171.084 176.874 -5.790 RESID 132 (E): H 8.935 8.935 8.805 0.130 RESID 133 (E): N 120.137 120.137 117.848 2.289 RESID 133 (E): C 176.239 176.239 178.812 -2.573 RESID 133 (E): H 8.775 8.775 8.384 0.391 RESID 134 (S): N 114.981 114.981 115.862 -0.881 RESID 134 (S): CA 59.046 59.046 60.997 -1.951 RESID 134 (S): H 8.117 8.117 8.247 -0.130 RESID 135 (T): N 102.263 102.263 116.235 -13.972 RESID 135 (T): C 172.804 172.804 175.081 -2.277 RESID 135 (T): CA 60.029 60.029 63.852 -3.823 RESID 135 (T): H 7.206 7.206 8.281 -1.075 RESID 136 (K): N 122.108 122.108 118.430 3.678 RESID 136 (K): H 7.884 7.884 7.625 0.259 RESID 137 (T): N 105.718 105.718 109.019 -3.301 RESID 137 (T): H 8.630 8.630 7.843 0.787 RESID 138 (G): N 111.372 111.372 111.036 0.336 RESID 138 (G): CA 42.483 42.483 45.012 -2.529 RESID 138 (G): H 7.426 7.426 7.784 -0.358 RESID 139 (N): N 107.496 107.496 121.646 -14.150 RESID 139 (N): H 7.545 7.545 8.310 -0.765 RESID 140 (A): N 114.542 114.542 128.235 -13.693 RESID 140 (A): C 173.571 173.571 176.965 -3.394 RESID 140 (A): H 6.368 6.368 7.826 -1.458 RESID 141 (G): N 105.287 105.287 109.677 -4.390 RESID 141 (G): C 173.542 173.542 173.683 -0.141 RESID 141 (G): H 8.271 8.271 7.746 0.525 RESID 142 (S): N 118.771 118.771 117.669 1.102 RESID 142 (S): C 170.188 170.188 174.871 -4.683 RESID 142 (S): H 9.196 9.196 8.265 0.931 RESID 143 (R): N 120.189 120.189 116.425 3.764 RESID 143 (R): C 171.596 171.596 176.694 -5.098 RESID 143 (R): H 8.943 8.943 8.029 0.914 RESID 144 (L): N 122.907 122.907 123.802 -0.895 RESID 144 (L): C 174.393 174.393 175.931 -1.538 RESID 144 (L): CA 53.375 53.375 57.043 -3.668 RESID 144 (L): H 8.395 8.395 8.094 0.301 RESID 145 (A): N 114.159 114.159 115.722 -1.563 RESID 145 (A): C 171.752 171.752 175.100 -3.348 RESID 145 (A): CA 48.129 48.129 51.257 -3.128 RESID 145 (A): H 7.356 7.356 7.556 -0.200 RESID 146 (C): N 110.738 110.738 120.683 -9.945 RESID 146 (C): C 170.087 170.087 174.183 -4.096 RESID 146 (C): CA 51.077 51.077 57.155 -6.078 RESID 146 (C): H 9.008 9.008 7.990 1.018 RESID 147 (G): N 106.461 106.461 108.778 -2.317 RESID 147 (G): C 167.909 167.909 172.388 -4.479 RESID 147 (G): CA 42.674 42.674 45.426 -2.752 RESID 147 (G): H 8.018 8.018 8.068 -0.050 RESID 148 (V): N 124.054 124.054 122.590 1.464 RESID 148 (V): C 172.084 172.084 175.788 -3.704 RESID 148 (V): CA 59.635 59.635 62.394 -2.759 RESID 148 (V): H 8.434 8.434 8.318 0.116 RESID 149 (I): N 126.918 126.918 124.702 2.216 RESID 149 (I): C 171.804 171.804 174.386 -2.582 RESID 149 (I): CA 59.184 59.184 60.397 -1.213 RESID 149 (I): H 8.613 8.613 8.692 -0.079 RESID 150 (G): N 116.493 116.493 111.673 4.820 RESID 150 (G): C 170.188 170.188 172.770 -2.582 RESID 150 (G): CA 40.120 40.120 44.008 -3.888 RESID 150 (G): H 9.283 9.283 8.707 0.576 RESID 151 (I): N 120.189 120.189 123.255 -3.066 RESID 151 (I): C 172.231 172.231 174.706 -2.475 RESID 151 (I): CA 60.372 60.372 62.920 -2.549 RESID 151 (I): H 8.943 8.943 8.289 0.654 RESID 152 (A): N 129.719 129.719 130.882 -1.163 RESID 152 (A): CA 46.772 46.772 51.782 -5.010 RESID 152 (A): H 8.170 8.170 8.145 0.025 N HA C CA CB H RESID 3 (K): 3.776 ----- -2.755 -3.347 ----- 1.005 RESID 4 (A): 2.268 ----- -3.172 -2.974 ----- 0.683 RESID 5 (V): 7.163 ----- -6.237 -2.324 ----- 0.603 RESID 6 (A): 4.025 ----- -4.225 -3.548 ----- 0.830 RESID 7 (V): -0.531 ----- -2.345 -2.888 ----- 0.730 RESID 8 (L): -2.242 ----- -3.386 -3.207 ----- 0.146 RESID 9 (K): -1.233 ----- -2.375 -4.027 ----- 0.199 RESID 10 (G): -1.312 ----- -3.802 -2.820 ----- 0.829 RESID 11 (D): 0.417 ----- -4.192 -4.650 ----- 0.284 RESID 12 (G): 0.621 ----- ----- -2.039 ----- -0.254 RESID 13 (P): ----- ----- -2.032 ----- ----- ----- RESID 14 (V): 1.406 ----- -2.243 -0.174 ----- -0.419 RESID 15 (Q): -3.508 ----- -4.132 -4.184 ----- -0.589 RESID 16 (G): -2.326 ----- -4.153 -1.829 ----- 0.091 RESID 17 (I): 4.647 ----- -2.712 -1.152 ----- 0.084 RESID 18 (I): 0.670 ----- -6.462 -6.081 ----- 0.233 RESID 19 (N): -1.974 ----- -5.425 -3.316 ----- -0.053 RESID 20 (F): -7.365 ----- -1.616 -5.196 ----- -0.407 RESID 21 (E): -2.814 ----- -5.427 -1.984 ----- 0.858 RESID 22 (Q): 8.251 ----- ----- -3.405 ----- 0.783 RESID 23 (K): 1.865 ----- ----- 1.810 ----- 0.137 RESID 24 (E): ----- ----- ----- -7.569 ----- ----- RESID 25 (S): ----- ----- ----- -0.366 ----- ----- RESID 27 (G): -2.949 ----- ----- -1.624 ----- -0.094 RESID 28 (P): ----- ----- -3.332 ----- ----- ----- RESID 29 (V): -2.140 ----- -2.840 -4.137 ----- 0.849 RESID 30 (K): -1.413 ----- -2.296 -2.483 ----- 0.047 RESID 31 (V): 5.748 ----- -1.956 -2.145 ----- 1.030 RESID 32 (W): 1.136 ----- -3.955 -4.628 ----- 0.529 RESID 33 (G): -5.413 ----- -3.701 -3.889 ----- 0.191 RESID 34 (S): -3.949 ----- -4.166 -2.638 ----- -0.379 RESID 35 (I): 7.338 ----- -4.253 -2.566 ----- 0.537 RESID 36 (K): 1.254 ----- -3.006 -3.244 ----- 0.756 RESID 37 (G): -3.819 ----- -1.381 -1.066 ----- 0.126 RESID 38 (L): 2.472 ----- -3.628 -4.293 ----- 0.146 RESID 39 (T): -4.682 ----- -1.143 -5.635 ----- 0.322 RESID 40 (E): -0.395 ----- -2.300 -0.863 ----- 0.901 RESID 41 (G): 6.206 ----- -2.699 -5.421 ----- 0.200 RESID 42 (L): 5.449 ----- -0.216 -2.175 ----- 0.206 RESID 43 (H): -5.348 ----- -2.581 -5.278 ----- 0.417 RESID 44 (G): 1.081 ----- -3.914 -1.075 ----- -0.608 RESID 45 (F): 5.533 ----- ----- -4.262 ----- 0.467 RESID 46 (H): -9.224 ----- -1.588 -5.280 ----- 1.131 RESID 47 (V): -4.705 ----- -0.080 -2.948 ----- 1.340 RESID 48 (H): 2.992 ----- -3.214 -1.717 ----- 1.826 RESID 49 (E): -8.865 ----- -4.175 1.935 ----- 0.444 RESID 50 (F): -11.791 ----- 0.476 -5.822 ----- 0.192 RESID 51 (G): 6.041 ----- -6.179 ----- ----- 2.204 RESID 52 (D): -4.694 ----- ----- -7.080 ----- -2.788 RESID 53 (N): 9.235 ----- ----- -4.116 ----- 1.653 RESID 54 (T): ----- ----- -6.137 ----- ----- ----- RESID 55 (A): 8.472 ----- -1.629 -4.927 ----- 0.424 RESID 56 (G): 2.275 ----- -1.798 -2.674 ----- -0.192 RESID 57 (C): -9.231 ----- 0.118 -9.334 ----- -0.062 RESID 58 (T): -0.132 ----- ----- -7.563 ----- 0.443 RESID 59 (S): ----- ----- -4.821 -5.174 ----- ----- RESID 60 (A): -4.108 ----- ----- -1.925 ----- -0.874 RESID 61 (G): -7.902 ----- ----- -2.498 ----- -0.366 RESID 62 (P): ----- ----- -3.738 ----- ----- ----- RESID 63 (H): -3.239 ----- ----- -1.809 ----- -0.481 RESID 64 (F): ----- ----- -2.732 ----- ----- ----- RESID 65 (N): 6.999 ----- ----- -2.285 ----- 0.781 RESID 67 (L): 1.096 ----- -4.818 -4.113 ----- -0.499 RESID 68 (S): -6.062 ----- ----- -3.155 ----- -0.331 RESID 69 (R): 2.725 ----- -2.786 -4.496 ----- 0.446 RESID 70 (K): -2.289 ----- -6.422 -2.878 ----- 0.704 RESID 71 (H): -3.963 ----- -2.897 -3.682 ----- -0.699 RESID 72 (G): 0.738 ----- -5.186 -3.652 ----- -0.703 RESID 73 (G): -2.842 ----- ----- -2.355 ----- 0.957 RESID 74 (P): ----- ----- -0.770 ----- ----- ----- RESID 75 (K): 0.429 ----- -1.456 -4.012 ----- 1.259 RESID 76 (D): 1.499 ----- -2.556 -3.989 ----- -0.711 RESID 77 (E): 0.437 ----- -3.196 0.207 ----- 0.162 RESID 78 (E): -4.680 ----- -7.509 -5.622 ----- -0.199 RESID 79 (R): 2.100 ----- -2.854 -5.312 ----- -0.989 RESID 80 (H): -1.357 ----- ----- -4.569 ----- 0.376 RESID 81 (V): ----- ----- -1.621 ----- ----- ----- RESID 82 (G): -17.063 ----- -1.726 -2.218 ----- 0.745 RESID 83 (D): 0.155 ----- -5.165 -0.547 ----- -1.094 RESID 84 (L): 0.757 ----- -1.863 -3.813 ----- -1.295 RESID 85 (G): 0.411 ----- -6.226 -2.522 ----- -0.086 RESID 86 (N): -0.438 ----- -0.145 -3.099 ----- -0.059 RESID 87 (V): -5.709 ----- -3.643 -5.590 ----- 0.489 RESID 88 (T): -0.150 ----- -2.602 -2.779 ----- 0.564 RESID 89 (A): 0.703 ----- -0.201 -3.933 ----- 0.626 RESID 90 (D): 6.237 ----- -3.321 -3.110 ----- 0.463 RESID 91 (K): -3.224 ----- -3.620 -3.845 ----- -0.364 RESID 92 (D): -0.214 ----- -2.401 -4.204 ----- 0.457 RESID 93 (G): 5.607 ----- -3.123 -1.310 ----- 0.598 RESID 94 (V): -5.467 ----- -0.046 -3.244 ----- -0.143 RESID 95 (A): -0.977 ----- -4.085 -3.912 ----- 1.047 RESID 96 (D): 2.907 ----- -3.657 ----- ----- -0.118 RESID 97 (V): 5.031 ----- -1.703 -3.443 ----- 0.740 RESID 98 (S): -0.270 ----- -4.094 -3.030 ----- 0.662 RESID 99 (I): 4.407 ----- -3.758 -3.644 ----- 1.492 RESID 100 (E): -2.297 ----- -2.250 -2.565 ----- 0.175 RESID 101 (D): 4.928 ----- -5.112 -2.234 ----- 1.196 RESID 102 (S): 2.094 ----- -2.540 -1.426 ----- 0.717 RESID 103 (V): 3.326 ----- ----- -1.866 ----- -1.140 RESID 104 (I): ----- ----- -5.560 0.023 ----- ----- RESID 105 (S): -12.106 ----- -3.346 -5.800 ----- -1.040 RESID 106 (L): -3.617 ----- ----- ----- ----- 0.378 RESID 107 (S): ----- ----- -3.794 -4.429 ----- ----- RESID 108 (G): -4.226 ----- -0.405 -2.694 ----- 0.619 RESID 109 (D): -2.660 ----- -3.716 ----- ----- 0.333 RESID 110 (H): -3.092 ----- ----- ----- ----- 0.503 RESID 111 (S): -3.806 ----- ----- -6.908 ----- -0.599 RESID 112 (I): 5.266 ----- -3.362 -4.542 ----- 0.157 RESID 113 (I): -0.249 ----- -1.600 -2.308 ----- -0.193 RESID 114 (G): -4.125 ----- -3.356 -3.224 ----- 1.365 RESID 115 (R): -3.727 ----- -4.598 -3.759 ----- -0.104 RESID 116 (T): -11.400 ----- -3.793 -3.355 ----- -1.405 RESID 117 (L): -0.216 ----- -4.422 -4.266 ----- 0.066 RESID 118 (V): 0.309 ----- -4.048 -2.898 ----- 0.623 RESID 119 (V): -4.357 ----- -2.317 -3.861 ----- -0.248 RESID 120 (H): 9.001 ----- -0.656 -0.857 ----- 0.438 RESID 121 (E): -0.214 ----- -3.033 -0.286 ----- 0.413 RESID 122 (K): -5.361 ----- -2.928 -4.415 ----- 0.566 RESID 123 (A): -1.973 ----- -4.089 -4.271 ----- -0.740 RESID 124 (D): -1.717 ----- -0.894 -3.868 ----- 1.363 RESID 125 (D): 10.347 ----- -1.080 -2.522 ----- 2.113 RESID 126 (L): -5.616 ----- -4.625 ----- ----- 1.683 RESID 127 (G): -0.888 ----- ----- -3.422 ----- -0.140 RESID 128 (K): -0.491 ----- ----- -4.255 ----- -0.588 RESID 129 (G): -0.388 ----- -2.916 -2.876 ----- 0.945 RESID 130 (G): -1.389 ----- -4.082 -3.268 ----- 0.470 RESID 131 (N): -9.581 ----- -4.248 ----- ----- -0.927 RESID 132 (E): -2.263 ----- -5.790 ----- ----- 0.130 RESID 133 (E): 2.289 ----- -2.573 ----- ----- 0.391 RESID 134 (S): -0.881 ----- ----- -1.951 ----- -0.130 RESID 135 (T): -13.972 ----- -2.277 -3.823 ----- -1.075 RESID 136 (K): 3.678 ----- ----- ----- ----- 0.259 RESID 137 (T): -3.301 ----- ----- ----- ----- 0.787 RESID 138 (G): 0.336 ----- ----- -2.529 ----- -0.358 RESID 139 (N): -14.150 ----- ----- ----- ----- -0.765 RESID 140 (A): -13.693 ----- -3.394 ----- ----- -1.458 RESID 141 (G): -4.390 ----- -0.141 ----- ----- 0.525 RESID 142 (S): 1.102 ----- -4.683 ----- ----- 0.931 RESID 143 (R): 3.764 ----- -5.098 ----- ----- 0.914 RESID 144 (L): -0.895 ----- -1.538 -3.668 ----- 0.301 RESID 145 (A): -1.563 ----- -3.348 -3.128 ----- -0.200 RESID 146 (C): -9.945 ----- -4.096 -6.078 ----- 1.018 RESID 147 (G): -2.317 ----- -4.479 -2.752 ----- -0.050 RESID 148 (V): 1.464 ----- -3.704 -2.759 ----- 0.116 RESID 149 (I): 2.216 ----- -2.582 -1.213 ----- -0.079 RESID 150 (G): 4.820 ----- -2.582 -3.888 ----- 0.576 RESID 151 (I): -3.066 ----- -2.475 -2.549 ----- 0.654 RESID 152 (A): -1.163 ----- ----- -5.010 ----- 0.025 DATA CS_STAT_INFO N RMS: 5.134 ppm Count: 136 Average Difference: 0.953 +/- 5.063 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.528 ppm Count: 120 Average Difference: 3.149 +/- 1.598 ppm DATA CS_STAT_INFO CA RMS: 3.742 ppm Count: 125 Average Difference: 3.306 +/- 1.759 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 136 Average Difference: -0.229 +/- 0.747 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.958 -3.819 RESID 3 (K): N 123.998 123.998 119.717 4.281 RESID 3 (K): C 171.607 171.607 174.300 -2.693 RESID 3 (K): CA 51.178 51.178 54.782 -3.604 RESID 3 (K): H 8.666 8.666 7.564 1.102 RESID 4 (A): N 123.295 123.295 122.089 1.206 RESID 4 (A): C 172.145 172.145 175.121 -2.976 RESID 4 (A): CA 47.504 47.504 50.885 -3.381 RESID 4 (A): H 9.116 9.116 8.162 0.954 RESID 5 (V): N 121.466 121.466 119.222 2.244 RESID 5 (V): C 167.836 167.836 174.115 -6.279 RESID 5 (V): CA 56.875 56.875 61.187 -4.312 RESID 5 (V): H 9.545 9.545 8.859 0.686 RESID 6 (A): N 125.984 125.984 130.815 -4.831 RESID 6 (A): C 171.607 171.607 175.705 -4.098 RESID 6 (A): CA 47.471 47.471 49.993 -2.522 RESID 6 (A): H 9.177 9.177 8.173 1.004 RESID 7 (V): N 123.600 123.600 119.907 3.693 RESID 7 (V): C 172.244 172.244 174.539 -2.295 RESID 7 (V): CA 58.476 58.476 59.976 -1.500 RESID 7 (V): H 9.116 9.116 7.885 1.231 RESID 8 (L): N 126.455 126.455 125.334 1.121 RESID 8 (L): C 172.557 172.557 176.125 -3.568 RESID 8 (L): CA 51.052 51.052 54.172 -3.120 RESID 8 (L): H 8.916 8.916 8.737 0.179 RESID 9 (K): N 120.820 120.820 121.755 -0.935 RESID 9 (K): C 172.509 172.509 175.231 -2.722 RESID 9 (K): CA 51.897 51.897 55.658 -3.761 RESID 9 (K): H 8.315 8.315 7.978 0.337 RESID 10 (G): N 111.249 111.249 110.905 0.344 RESID 10 (G): C 169.847 169.847 173.314 -3.467 RESID 10 (G): CA 42.275 42.275 44.983 -2.708 RESID 10 (G): H 8.968 8.968 8.064 0.904 RESID 11 (D): N 120.904 120.904 119.800 1.104 RESID 11 (D): C 173.132 173.132 177.055 -3.923 RESID 11 (D): CA 51.317 51.317 56.037 -4.720 RESID 11 (D): H 8.745 8.745 8.512 0.233 RESID 12 (G): N 109.862 109.862 109.487 0.375 RESID 12 (G): CA 41.200 41.200 43.311 -2.111 RESID 12 (G): H 7.985 7.985 8.308 -0.323 RESID 13 (P): C 173.640 173.640 175.860 -2.220 RESID 14 (V): N 120.414 120.414 118.922 1.492 RESID 14 (V): C 172.804 172.804 174.945 -2.141 RESID 14 (V): CA 59.884 59.884 59.732 0.152 RESID 14 (V): H 7.476 7.476 8.055 -0.579 RESID 15 (Q): N 122.664 122.664 126.521 -3.857 RESID 15 (Q): C 171.168 171.168 175.003 -3.835 RESID 15 (Q): CA 50.679 50.679 54.480 -3.801 RESID 15 (Q): H 7.938 7.938 8.100 -0.162 RESID 16 (G): N 107.018 107.018 110.338 -3.320 RESID 16 (G): C 167.726 167.726 171.797 -4.071 RESID 16 (G): CA 43.625 43.625 45.431 -1.806 RESID 16 (G): H 8.288 8.288 8.192 0.096 RESID 17 (I): N 120.248 120.248 115.691 4.557 RESID 17 (I): C 171.194 171.194 174.179 -2.985 RESID 17 (I): CA 58.497 58.497 59.225 -0.728 RESID 17 (I): H 7.948 7.948 7.816 0.132 RESID 18 (I): N 125.851 125.851 125.932 -0.081 RESID 18 (I): C 168.889 168.889 174.983 -6.094 RESID 18 (I): CA 53.431 53.431 59.156 -5.725 RESID 18 (I): H 8.725 8.725 7.866 0.859 RESID 19 (N): N 123.256 123.256 121.538 1.718 RESID 19 (N): C 168.903 168.903 173.400 -4.497 RESID 19 (N): CA 49.088 49.088 51.833 -2.745 RESID 19 (N): H 8.727 8.727 7.899 0.828 RESID 20 (F): N 113.849 113.849 118.675 -4.826 RESID 20 (F): C 173.219 173.219 174.162 -0.943 RESID 20 (F): CA 52.058 52.058 57.238 -5.180 RESID 20 (F): H 8.399 8.399 8.347 0.052 RESID 21 (E): N 121.454 121.454 123.477 -2.023 RESID 21 (E): C 170.280 170.280 174.480 -4.200 RESID 21 (E): CA 53.044 53.044 55.556 -2.512 RESID 21 (E): H 9.526 9.526 8.553 0.973 RESID 22 (Q): N 130.340 130.340 120.926 9.414 RESID 22 (Q): CA 51.180 51.180 54.241 -3.061 RESID 22 (Q): H 9.305 9.305 8.501 0.804 RESID 23 (K): N 128.657 128.657 125.132 3.525 RESID 23 (K): CA 57.241 57.241 54.816 2.425 RESID 23 (K): H 9.088 9.088 8.187 0.901 RESID 24 (E): CA 51.392 51.392 58.528 -7.136 RESID 25 (S): CA 58.078 58.078 59.073 -0.995 RESID 27 (G): N 108.125 108.125 110.858 -2.733 RESID 27 (G): CA 42.925 42.925 45.170 -2.245 RESID 27 (G): H 8.032 8.032 7.966 0.066 RESID 28 (P): C 173.128 173.128 176.390 -3.262 RESID 29 (V): N 121.267 121.267 125.149 -3.882 RESID 29 (V): C 172.198 172.198 175.118 -2.920 RESID 29 (V): CA 57.720 57.720 61.580 -3.860 RESID 29 (V): H 9.089 9.089 7.707 1.382 RESID 30 (K): N 127.589 127.589 126.544 1.045 RESID 30 (K): C 172.098 172.098 176.016 -3.918 RESID 30 (K): CA 52.642 52.642 55.659 -3.017 RESID 30 (K): H 9.200 9.200 8.424 0.776 RESID 31 (V): N 126.037 126.037 119.852 6.185 RESID 31 (V): C 172.244 172.244 173.799 -1.555 RESID 31 (V): CA 57.139 57.139 59.466 -2.327 RESID 31 (V): H 9.282 9.282 8.845 0.437 RESID 32 (W): N 125.414 125.414 119.578 5.836 RESID 32 (W): C 170.156 170.156 174.662 -4.506 RESID 32 (W): CA 53.137 53.137 54.785 -1.648 RESID 32 (W): H 8.983 8.983 7.425 1.558 RESID 33 (G): N 107.848 107.848 107.954 -0.106 RESID 33 (G): C 168.400 168.400 172.204 -3.804 RESID 33 (G): CA 41.567 41.567 45.178 -3.611 RESID 33 (G): H 8.360 8.360 8.114 0.246 RESID 34 (S): N 114.377 114.377 118.328 -3.951 RESID 34 (S): C 169.618 169.618 174.300 -4.682 RESID 34 (S): CA 53.875 53.875 56.474 -2.599 RESID 34 (S): H 7.838 7.838 8.187 -0.349 RESID 35 (I): N 123.149 123.149 119.140 4.009 RESID 35 (I): C 169.713 169.713 174.616 -4.903 RESID 35 (I): CA 56.769 56.769 59.512 -2.743 RESID 35 (I): H 8.496 8.496 8.834 -0.338 RESID 36 (K): N 123.803 123.803 126.102 -2.299 RESID 36 (K): C 172.260 172.260 175.909 -3.649 RESID 36 (K): CA 51.150 51.150 54.407 -3.257 RESID 36 (K): H 9.091 9.091 7.970 1.121 RESID 37 (G): N 105.495 105.495 108.828 -3.333 RESID 37 (G): C 171.641 171.641 172.198 -0.557 RESID 37 (G): CA 42.361 42.361 43.839 -1.478 RESID 37 (G): H 8.237 8.237 8.329 -0.092 RESID 38 (L): N 120.966 120.966 118.537 2.429 RESID 38 (L): C 174.112 174.112 177.667 -3.555 RESID 38 (L): CA 50.471 50.471 54.559 -4.088 RESID 38 (L): H 8.156 8.156 7.930 0.226 RESID 39 (T): N 110.363 110.363 115.900 -5.537 RESID 39 (T): C 173.102 173.102 173.837 -0.735 RESID 39 (T): CA 58.194 58.194 63.563 -5.369 RESID 39 (T): H 8.660 8.660 8.334 0.326 RESID 40 (E): N 125.818 125.818 125.577 0.241 RESID 40 (E): C 173.134 173.134 174.476 -1.342 RESID 40 (E): CA 54.356 54.356 55.489 -1.133 RESID 40 (E): H 8.804 8.804 7.967 0.837 RESID 41 (G): N 113.875 113.875 108.341 5.534 RESID 41 (G): C 170.046 170.046 172.928 -2.882 RESID 41 (G): CA 40.054 40.054 44.449 -4.395 RESID 41 (G): H 8.763 8.763 8.446 0.317 RESID 42 (L): N 120.137 120.137 112.466 7.671 RESID 42 (L): C 174.218 174.218 174.735 -0.517 RESID 42 (L): CA 52.155 52.155 54.023 -1.868 RESID 42 (L): H 8.313 8.313 7.708 0.605 RESID 43 (H): N 114.385 114.385 118.521 -4.136 RESID 43 (H): C 171.504 171.504 175.837 -4.333 RESID 43 (H): CA 50.985 50.985 54.677 -3.692 RESID 43 (H): H 8.712 8.712 8.536 0.176 RESID 44 (G): N 108.872 108.872 109.243 -0.371 RESID 44 (G): C 168.656 168.656 174.420 -5.764 RESID 44 (G): CA 44.195 44.195 45.880 -1.685 RESID 44 (G): H 8.875 8.875 7.996 0.879 RESID 45 (F): N 126.439 126.439 123.582 2.857 RESID 45 (F): CA 53.098 53.098 56.218 -3.120 RESID 45 (F): H 8.111 8.111 7.588 0.523 RESID 46 (H): N 115.353 115.353 120.380 -5.027 RESID 46 (H): C 172.415 172.415 174.249 -1.834 RESID 46 (H): CA 49.206 49.206 55.325 -6.119 RESID 46 (H): H 8.107 8.107 9.267 -1.160 RESID 47 (V): N 120.548 120.548 118.977 1.571 RESID 47 (V): C 173.900 173.900 174.289 -0.389 RESID 47 (V): CA 58.792 58.792 59.599 -0.807 RESID 47 (V): H 9.366 9.366 8.263 1.103 RESID 48 (H): N 129.236 129.236 122.127 7.109 RESID 48 (H): C 171.084 171.084 174.787 -3.703 RESID 48 (H): CA 52.756 52.756 54.466 -1.710 RESID 48 (H): H 10.210 10.210 8.708 1.502 RESID 49 (E): N 118.119 118.119 128.339 -10.220 RESID 49 (E): C 171.635 171.635 174.704 -3.069 RESID 49 (E): CA 57.759 57.759 54.712 3.047 RESID 49 (E): H 8.492 8.492 8.956 -0.464 RESID 50 (F): N 110.329 110.329 118.265 -7.936 RESID 50 (F): C 175.252 175.252 175.040 0.212 RESID 50 (F): CA 52.900 52.900 56.305 -3.405 RESID 50 (F): H 8.580 8.580 7.190 1.390 RESID 51 (G): N 119.251 119.251 108.825 10.426 RESID 51 (G): C 168.248 168.248 172.966 -4.718 RESID 51 (G): H 10.208 10.208 7.409 2.799 RESID 52 (D): N 114.958 114.958 123.223 -8.265 RESID 52 (D): CA 48.891 48.891 54.411 -5.520 RESID 52 (D): H 5.834 5.834 8.386 -2.552 RESID 53 (N): N 128.224 128.224 116.032 12.192 RESID 53 (N): CA 48.233 48.233 52.901 -4.668 RESID 53 (N): H 9.360 9.360 8.069 1.291 RESID 54 (T): C 168.656 168.656 173.842 -5.186 RESID 55 (A): N 126.661 126.661 119.148 7.513 RESID 55 (A): C 174.185 174.185 175.628 -1.443 RESID 55 (A): CA 46.155 46.155 51.532 -5.377 RESID 55 (A): H 8.390 8.390 7.978 0.412 RESID 56 (G): N 107.903 107.903 104.864 3.039 RESID 56 (G): C 171.578 171.578 172.278 -0.700 RESID 56 (G): CA 42.580 42.580 45.562 -2.982 RESID 56 (G): H 7.282 7.282 7.610 -0.328 RESID 57 (C): N 117.952 117.952 120.814 -2.862 RESID 57 (C): C 175.209 175.209 175.318 -0.109 RESID 57 (C): CA 49.088 49.088 56.668 -7.580 RESID 57 (C): H 8.900 8.900 8.401 0.499 RESID 58 (T): N 119.852 119.852 121.703 -1.851 RESID 58 (T): CA 58.239 58.239 65.253 -7.014 RESID 58 (T): H 8.505 8.505 8.725 -0.220 RESID 59 (S): C 170.763 170.763 174.781 -4.018 RESID 59 (S): CA 55.609 55.609 60.623 -5.014 RESID 60 (A): N 119.753 119.753 121.996 -2.243 RESID 60 (A): CA 49.940 49.940 52.812 -2.872 RESID 60 (A): H 6.898 6.898 7.503 -0.605 RESID 61 (G): N 101.351 101.351 108.489 -7.138 RESID 61 (G): CA 42.805 42.805 46.804 -3.999 RESID 61 (G): H 7.730 7.730 8.135 -0.405 RESID 62 (P): C 172.276 172.276 175.856 -3.580 RESID 63 (H): N 115.023 115.023 118.565 -3.542 RESID 63 (H): CA 52.119 52.119 55.662 -3.543 RESID 63 (H): H 7.474 7.474 7.518 -0.044 RESID 64 (F): C 171.731 171.731 173.120 -1.389 RESID 65 (N): N 126.978 126.978 118.167 8.811 RESID 65 (N): CA 47.753 47.753 48.918 -1.165 RESID 65 (N): H 9.426 9.426 8.575 0.851 RESID 67 (L): N 117.937 117.937 116.898 1.039 RESID 67 (L): C 172.580 172.580 177.301 -4.721 RESID 67 (L): CA 50.911 50.911 56.250 -5.339 RESID 67 (L): H 7.720 7.720 7.809 -0.089 RESID 68 (S): N 110.842 110.842 113.317 -2.475 RESID 68 (S): CA 55.953 55.953 60.312 -4.359 RESID 68 (S): H 7.428 7.428 7.438 -0.010 RESID 69 (R): N 120.782 120.782 120.712 0.070 RESID 69 (R): C 173.381 173.381 175.314 -1.933 RESID 69 (R): CA 50.543 50.543 54.505 -3.962 RESID 69 (R): H 8.508 8.508 8.503 0.005 RESID 70 (K): N 118.055 118.055 117.591 0.464 RESID 70 (K): C 169.994 169.994 174.643 -4.649 RESID 70 (K): CA 52.596 52.596 57.581 -4.986 RESID 70 (K): H 8.745 8.745 8.003 0.742 RESID 71 (H): N 111.871 111.871 118.475 -6.604 RESID 71 (H): C 171.534 171.534 174.889 -3.355 RESID 71 (H): CA 52.549 52.549 55.192 -2.643 RESID 71 (H): H 7.152 7.152 8.352 -1.200 RESID 72 (G): N 112.910 112.910 111.435 1.475 RESID 72 (G): C 168.634 168.634 173.226 -4.592 RESID 72 (G): CA 41.274 41.274 44.703 -3.429 RESID 72 (G): H 7.209 7.209 8.077 -0.868 RESID 73 (G): N 105.207 105.207 109.711 -4.504 RESID 73 (G): CA 41.221 41.221 44.519 -3.298 RESID 73 (G): H 8.789 8.789 8.686 0.103 RESID 74 (P): C 175.753 175.753 177.292 -1.539 RESID 75 (K): N 114.868 114.868 119.919 -5.051 RESID 75 (K): C 173.640 173.640 175.490 -1.850 RESID 75 (K): CA 51.103 51.103 56.565 -5.462 RESID 75 (K): H 8.651 8.651 8.101 0.550 RESID 76 (D): N 120.414 120.414 118.487 1.927 RESID 76 (D): C 172.557 172.557 174.558 -2.001 RESID 76 (D): CA 51.309 51.309 54.482 -3.173 RESID 76 (D): H 7.461 7.461 8.017 -0.556 RESID 77 (E): N 120.820 120.820 115.807 5.013 RESID 77 (E): C 174.101 174.101 175.269 -1.168 RESID 77 (E): CA 55.513 55.513 57.950 -2.437 RESID 77 (E): H 8.315 8.315 8.077 0.238 RESID 78 (E): N 119.251 119.251 115.421 3.830 RESID 78 (E): C 168.285 168.285 176.244 -7.959 RESID 78 (E): CA 52.078 52.078 57.302 -5.224 RESID 78 (E): H 8.109 8.109 8.307 -0.198 RESID 79 (R): N 118.991 118.991 116.398 2.593 RESID 79 (R): C 172.123 172.123 175.712 -3.589 RESID 79 (R): CA 51.074 51.074 58.106 -7.032 RESID 79 (R): H 6.999 6.999 7.618 -0.619 RESID 80 (H): N 118.000 118.000 111.025 6.975 RESID 80 (H): CA 49.953 49.953 56.005 -6.052 RESID 80 (H): H 8.355 8.355 7.501 0.854 RESID 81 (V): C 173.460 173.460 176.228 -2.768 RESID 82 (G): N 97.322 97.322 107.244 -9.922 RESID 82 (G): C 170.370 170.370 171.978 -1.608 RESID 82 (G): CA 42.688 42.688 44.752 -2.064 RESID 82 (G): H 8.487 8.487 7.383 1.104 RESID 83 (D): N 120.890 120.890 122.823 -1.933 RESID 83 (D): C 168.737 168.737 175.713 -6.976 RESID 83 (D): CA 52.918 52.918 54.629 -1.711 RESID 83 (D): H 7.127 7.127 8.239 -1.112 RESID 84 (L): N 120.154 120.154 127.630 -7.476 RESID 84 (L): C 173.212 173.212 175.258 -2.046 RESID 84 (L): CA 50.433 50.433 54.728 -4.295 RESID 84 (L): H 7.128 7.128 7.806 -0.678 RESID 85 (G): N 106.867 106.867 112.597 -5.730 RESID 85 (G): C 167.654 167.654 171.786 -4.132 RESID 85 (G): CA 43.011 43.011 44.141 -1.130 RESID 85 (G): H 8.260 8.260 7.050 1.210 RESID 86 (N): N 117.454 117.454 120.159 -2.705 RESID 86 (N): C 173.942 173.942 174.200 -0.258 RESID 86 (N): CA 49.266 49.266 51.958 -2.692 RESID 86 (N): H 8.041 8.041 8.483 -0.442 RESID 87 (V): N 113.370 113.370 117.947 -4.577 RESID 87 (V): C 171.526 171.526 174.232 -2.706 RESID 87 (V): CA 55.708 55.708 59.869 -4.161 RESID 87 (V): H 8.960 8.960 8.378 0.582 RESID 88 (T): N 117.939 117.939 113.145 4.794 RESID 88 (T): C 170.367 170.367 173.517 -3.150 RESID 88 (T): CA 58.694 58.694 60.723 -2.029 RESID 88 (T): H 8.681 8.681 8.440 0.241 RESID 89 (A): N 128.674 128.674 127.906 0.768 RESID 89 (A): C 174.480 174.480 175.805 -1.325 RESID 89 (A): CA 46.369 46.369 51.360 -4.991 RESID 89 (A): H 9.377 9.377 8.231 1.146 RESID 90 (D): N 124.235 124.235 119.637 4.598 RESID 90 (D): C 173.825 173.825 177.466 -3.641 RESID 90 (D): CA 49.347 49.347 52.920 -3.573 RESID 90 (D): H 8.455 8.455 8.045 0.410 RESID 91 (K): N 114.942 114.942 119.677 -4.735 RESID 91 (K): C 174.101 174.101 176.389 -2.288 RESID 91 (K): CA 55.279 55.279 59.404 -4.125 RESID 91 (K): H 8.231 8.231 8.480 -0.249 RESID 92 (D): N 119.251 119.251 113.959 5.292 RESID 92 (D): C 173.020 173.020 176.358 -3.338 RESID 92 (D): CA 51.127 51.127 52.905 -1.778 RESID 92 (D): H 8.109 8.109 8.111 -0.002 RESID 93 (G): N 110.868 110.868 108.735 2.133 RESID 93 (G): C 169.706 169.706 173.035 -3.329 RESID 93 (G): CA 43.763 43.763 45.446 -1.683 RESID 93 (G): H 8.405 8.405 7.801 0.604 RESID 94 (V): N 118.755 118.755 113.211 5.544 RESID 94 (V): C 173.510 173.510 174.867 -1.357 RESID 94 (V): CA 58.185 58.185 59.541 -1.356 RESID 94 (V): H 7.814 7.814 8.108 -0.294 RESID 95 (A): N 131.313 131.313 128.555 2.758 RESID 95 (A): C 171.635 171.635 175.896 -4.261 RESID 95 (A): CA 46.914 46.914 51.117 -4.202 RESID 95 (A): H 9.763 9.763 9.103 0.660 RESID 96 (D): N 125.170 125.170 126.939 -1.769 RESID 96 (D): C 172.336 172.336 175.404 -3.068 RESID 96 (D): H 8.515 8.515 8.193 0.322 RESID 97 (V): N 125.879 125.879 123.523 2.356 RESID 97 (V): C 173.488 173.488 174.905 -1.417 RESID 97 (V): CA 58.243 58.243 60.721 -2.478 RESID 97 (V): H 8.703 8.703 7.816 0.887 RESID 98 (S): N 123.017 123.017 120.840 2.177 RESID 98 (S): C 169.715 169.715 174.210 -4.495 RESID 98 (S): CA 55.068 55.068 57.467 -2.399 RESID 98 (S): H 8.784 8.784 8.545 0.239 RESID 99 (I): N 125.807 125.807 120.887 4.920 RESID 99 (I): C 171.321 171.321 173.840 -2.519 RESID 99 (I): CA 57.155 57.155 59.678 -2.523 RESID 99 (I): H 9.411 9.411 8.904 0.507 RESID 100 (E): N 124.068 124.068 122.542 1.526 RESID 100 (E): C 172.098 172.098 174.748 -2.650 RESID 100 (E): CA 52.290 52.290 55.232 -2.942 RESID 100 (E): H 8.652 8.652 8.533 0.119 RESID 101 (D): N 126.109 126.109 124.124 1.985 RESID 101 (D): C 171.144 171.144 174.859 -3.715 RESID 101 (D): CA 51.419 51.419 54.002 -2.583 RESID 101 (D): H 9.317 9.317 8.465 0.852 RESID 102 (S): N 118.470 118.470 118.607 -0.137 RESID 102 (S): C 171.596 171.596 173.438 -1.842 RESID 102 (S): CA 55.245 55.245 58.651 -3.406 RESID 102 (S): H 8.933 8.933 8.671 0.262 RESID 103 (V): N 123.179 123.179 123.452 -0.273 RESID 103 (V): CA 61.450 61.450 61.582 -0.132 RESID 103 (V): H 8.148 8.148 7.765 0.383 RESID 104 (I): C 169.576 169.576 175.870 -6.294 RESID 104 (I): CA 60.194 60.194 60.237 -0.043 RESID 105 (S): N 107.618 107.618 117.200 -9.582 RESID 105 (S): C 170.046 170.046 174.265 -4.219 RESID 105 (S): CA 52.550 52.550 58.826 -6.276 RESID 105 (S): H 6.988 6.988 7.855 -0.867 RESID 106 (L): N 120.137 120.137 130.481 -10.344 RESID 106 (L): H 8.313 8.313 8.731 -0.418 RESID 107 (S): C 170.701 170.701 173.592 -2.891 RESID 107 (S): CA 54.540 54.540 56.883 -2.343 RESID 108 (G): N 107.603 107.603 113.054 -5.451 RESID 108 (G): C 173.128 173.128 173.689 -0.561 RESID 108 (G): CA 41.287 41.287 44.050 -2.763 RESID 108 (G): H 8.717 8.717 7.576 1.141 RESID 109 (D): N 120.664 120.664 120.637 0.027 RESID 109 (D): C 171.904 171.904 177.060 -5.156 RESID 109 (D): H 9.019 9.019 8.863 0.156 RESID 110 (H): N 116.324 116.324 115.027 1.297 RESID 110 (H): H 9.283 9.283 8.112 1.171 RESID 111 (S): N 110.225 110.225 113.852 -3.627 RESID 111 (S): CA 54.681 54.681 57.553 -2.872 RESID 111 (S): H 7.156 7.156 7.934 -0.778 RESID 112 (I): N 117.053 117.053 120.074 -3.021 RESID 112 (I): C 171.419 171.419 176.148 -4.729 RESID 112 (I): CA 57.239 57.239 62.387 -5.148 RESID 112 (I): H 7.837 7.837 8.093 -0.256 RESID 113 (I): N 121.032 121.032 120.756 0.276 RESID 113 (I): C 173.604 173.604 176.689 -3.085 RESID 113 (I): CA 58.318 58.318 61.615 -3.297 RESID 113 (I): H 7.592 7.592 7.719 -0.127 RESID 114 (G): N 112.661 112.661 117.751 -5.090 RESID 114 (G): C 169.739 169.739 173.890 -4.151 RESID 114 (G): CA 41.910 41.910 45.034 -3.124 RESID 114 (G): H 9.575 9.575 8.872 0.703 RESID 115 (R): N 118.398 118.398 120.939 -2.541 RESID 115 (R): C 171.079 171.079 175.055 -3.976 RESID 115 (R): CA 51.663 51.663 52.907 -1.244 RESID 115 (R): H 7.464 7.464 7.386 0.078 RESID 116 (T): N 112.218 112.218 112.972 -0.754 RESID 116 (T): C 169.821 169.821 174.990 -5.169 RESID 116 (T): CA 59.633 59.633 60.005 -0.372 RESID 116 (T): H 6.677 6.677 8.202 -1.525 RESID 117 (L): N 129.477 129.477 122.598 6.879 RESID 117 (L): C 171.126 171.126 174.964 -3.838 RESID 117 (L): CA 50.415 50.415 54.200 -3.785 RESID 117 (L): H 8.799 8.799 8.656 0.142 RESID 118 (V): N 125.091 125.091 124.771 0.320 RESID 118 (V): C 170.267 170.267 175.846 -5.579 RESID 118 (V): CA 58.139 58.139 61.836 -3.696 RESID 118 (V): H 8.906 8.906 8.539 0.367 RESID 119 (V): N 120.716 120.716 121.431 -0.715 RESID 119 (V): C 171.175 171.175 173.524 -2.349 RESID 119 (V): CA 55.271 55.271 59.418 -4.147 RESID 119 (V): H 7.982 7.982 8.480 -0.498 RESID 120 (H): N 125.052 125.052 119.317 5.735 RESID 120 (H): C 172.599 172.599 173.614 -1.015 RESID 120 (H): CA 53.394 53.394 55.300 -1.906 RESID 120 (H): H 8.935 8.935 8.622 0.313 RESID 121 (E): N 121.453 121.453 121.203 0.250 RESID 121 (E): C 172.304 172.304 175.491 -3.187 RESID 121 (E): CA 56.090 56.090 56.036 0.054 RESID 121 (E): H 9.178 9.178 7.961 1.217 RESID 122 (K): N 115.248 115.248 120.591 -5.343 RESID 122 (K): C 171.523 171.523 175.103 -3.580 RESID 122 (K): CA 50.619 50.619 55.312 -4.692 RESID 122 (K): H 8.478 8.478 8.037 0.441 RESID 123 (A): N 120.866 120.866 126.957 -6.091 RESID 123 (A): C 173.219 173.219 177.194 -3.975 RESID 123 (A): CA 48.850 48.850 53.291 -4.441 RESID 123 (A): H 7.796 7.796 8.574 -0.778 RESID 124 (D): N 121.799 121.799 125.355 -3.556 RESID 124 (D): C 174.458 174.458 175.129 -0.671 RESID 124 (D): CA 49.408 49.408 53.091 -3.683 RESID 124 (D): H 10.165 10.165 8.449 1.716 RESID 125 (D): N 129.369 129.369 124.697 4.672 RESID 125 (D): C 175.231 175.231 175.726 -0.495 RESID 125 (D): CA 50.939 50.939 52.087 -1.148 RESID 125 (D): H 10.055 10.055 7.857 2.198 RESID 126 (L): N 117.190 117.190 125.669 -8.479 RESID 126 (L): C 173.964 173.964 177.222 -3.258 RESID 126 (L): H 10.483 10.483 8.188 2.295 RESID 127 (G): N 103.809 103.809 106.897 -3.088 RESID 127 (G): CA 42.878 42.878 46.341 -3.463 RESID 127 (G): H 8.637 8.637 9.056 -0.419 RESID 128 (K): N 118.290 118.290 122.279 -3.989 RESID 128 (K): CA 51.740 51.740 58.074 -6.334 RESID 128 (K): H 7.158 7.158 8.633 -1.475 RESID 129 (G): N 108.507 108.507 107.597 0.910 RESID 129 (G): C 171.524 171.524 174.768 -3.244 RESID 129 (G): CA 42.113 42.113 46.879 -4.766 RESID 129 (G): H 8.913 8.913 8.116 0.797 RESID 130 (G): N 108.537 108.537 112.161 -3.624 RESID 130 (G): C 169.994 169.994 173.173 -3.179 RESID 130 (G): CA 42.419 42.419 44.998 -2.579 RESID 130 (G): H 8.723 8.723 8.417 0.306 RESID 131 (N): N 111.951 111.951 119.824 -7.873 RESID 131 (N): C 172.236 172.236 176.324 -4.088 RESID 131 (N): H 7.152 7.152 8.041 -0.889 RESID 132 (E): N 120.461 120.461 119.561 0.900 RESID 132 (E): C 171.084 171.084 178.518 -7.434 RESID 132 (E): H 8.935 8.935 8.942 -0.007 RESID 133 (E): N 120.137 120.137 119.260 0.877 RESID 133 (E): C 176.239 176.239 178.856 -2.617 RESID 133 (E): H 8.775 8.775 8.660 0.115 RESID 134 (S): N 114.981 114.981 115.304 -0.323 RESID 134 (S): CA 59.046 59.046 62.019 -2.973 RESID 134 (S): H 8.117 8.117 8.215 -0.098 RESID 135 (T): N 102.263 102.263 116.192 -13.929 RESID 135 (T): C 172.804 172.804 175.866 -3.062 RESID 135 (T): CA 60.029 60.029 65.953 -5.924 RESID 135 (T): H 7.206 7.206 8.478 -1.272 RESID 136 (K): N 122.108 122.108 117.766 4.342 RESID 136 (K): H 7.884 7.884 7.507 0.377 RESID 137 (T): N 105.718 105.718 113.026 -7.308 RESID 137 (T): H 8.630 8.630 7.772 0.858 RESID 138 (G): N 111.372 111.372 110.274 1.098 RESID 138 (G): CA 42.483 42.483 45.407 -2.924 RESID 138 (G): H 7.426 7.426 7.556 -0.130 RESID 139 (N): N 107.496 107.496 119.815 -12.319 RESID 139 (N): H 7.545 7.545 8.076 -0.531 RESID 140 (A): N 114.542 114.542 127.633 -13.091 RESID 140 (A): C 173.571 173.571 175.786 -2.215 RESID 140 (A): H 6.368 6.368 7.966 -1.598 RESID 141 (G): N 105.287 105.287 106.552 -1.265 RESID 141 (G): C 173.542 173.542 175.068 -1.526 RESID 141 (G): H 8.271 8.271 8.769 -0.498 RESID 142 (S): N 118.771 118.771 119.418 -0.647 RESID 142 (S): C 170.188 170.188 175.569 -5.381 RESID 142 (S): H 9.196 9.196 8.120 1.076 RESID 143 (R): N 120.189 120.189 118.925 1.264 RESID 143 (R): C 171.596 171.596 177.763 -6.167 RESID 143 (R): H 8.943 8.943 8.011 0.932 RESID 144 (L): N 122.907 122.907 119.405 3.502 RESID 144 (L): C 174.393 174.393 176.907 -2.514 RESID 144 (L): CA 53.375 53.375 57.342 -3.967 RESID 144 (L): H 8.395 8.395 7.836 0.559 RESID 145 (A): N 114.159 114.159 116.593 -2.434 RESID 145 (A): C 171.752 171.752 174.998 -3.246 RESID 145 (A): CA 48.129 48.129 51.357 -3.228 RESID 145 (A): H 7.356 7.356 7.519 -0.163 RESID 146 (C): N 110.738 110.738 119.816 -9.078 RESID 146 (C): C 170.087 170.087 174.446 -4.359 RESID 146 (C): CA 51.077 51.077 56.900 -5.823 RESID 146 (C): H 9.008 9.008 8.205 0.803 RESID 147 (G): N 106.461 106.461 107.523 -1.062 RESID 147 (G): C 167.909 167.909 171.636 -3.727 RESID 147 (G): CA 42.674 42.674 45.069 -2.395 RESID 147 (G): H 8.018 8.018 7.945 0.073 RESID 148 (V): N 124.054 124.054 118.989 5.065 RESID 148 (V): C 172.084 172.084 175.506 -3.422 RESID 148 (V): CA 59.635 59.635 62.100 -2.465 RESID 148 (V): H 8.434 8.434 8.220 0.214 RESID 149 (I): N 126.918 126.918 127.237 -0.319 RESID 149 (I): C 171.804 171.804 174.646 -2.842 RESID 149 (I): CA 59.184 59.184 59.334 -0.150 RESID 149 (I): H 8.613 8.613 8.836 -0.223 RESID 150 (G): N 116.493 116.493 114.216 2.277 RESID 150 (G): C 170.188 170.188 172.024 -1.836 RESID 150 (G): CA 40.120 40.120 44.693 -4.573 RESID 150 (G): H 9.283 9.283 7.751 1.532 RESID 151 (I): N 120.189 120.189 122.151 -1.962 RESID 151 (I): C 172.231 172.231 174.443 -2.212 RESID 151 (I): CA 60.372 60.372 61.700 -1.329 RESID 151 (I): H 8.943 8.943 8.477 0.466 RESID 152 (A): N 129.719 129.719 131.988 -2.269 RESID 152 (A): CA 46.772 46.772 50.525 -3.753 RESID 152 (A): H 8.170 8.170 8.204 -0.034 N HA C CA CB H RESID 3 (K): 4.281 ----- -2.693 -3.604 ----- 1.102 RESID 4 (A): 1.206 ----- -2.976 -3.381 ----- 0.954 RESID 5 (V): 2.244 ----- -6.279 -4.312 ----- 0.686 RESID 6 (A): -4.831 ----- -4.098 -2.522 ----- 1.004 RESID 7 (V): 3.693 ----- -2.295 -1.500 ----- 1.231 RESID 8 (L): 1.121 ----- -3.568 -3.120 ----- 0.179 RESID 9 (K): -0.935 ----- -2.722 -3.761 ----- 0.337 RESID 10 (G): 0.344 ----- -3.467 -2.708 ----- 0.904 RESID 11 (D): 1.104 ----- -3.923 -4.720 ----- 0.233 RESID 12 (G): 0.375 ----- ----- -2.111 ----- -0.323 RESID 13 (P): ----- ----- -2.220 ----- ----- ----- RESID 14 (V): 1.492 ----- -2.141 0.152 ----- -0.579 RESID 15 (Q): -3.857 ----- -3.835 -3.801 ----- -0.162 RESID 16 (G): -3.320 ----- -4.071 -1.806 ----- 0.096 RESID 17 (I): 4.557 ----- -2.985 -0.728 ----- 0.132 RESID 18 (I): -0.081 ----- -6.094 -5.725 ----- 0.859 RESID 19 (N): 1.718 ----- -4.497 -2.745 ----- 0.828 RESID 20 (F): -4.826 ----- -0.943 -5.180 ----- 0.052 RESID 21 (E): -2.023 ----- -4.200 -2.512 ----- 0.973 RESID 22 (Q): 9.414 ----- ----- -3.061 ----- 0.804 RESID 23 (K): 3.525 ----- ----- 2.425 ----- 0.901 RESID 24 (E): ----- ----- ----- -7.136 ----- ----- RESID 25 (S): ----- ----- ----- -0.995 ----- ----- RESID 27 (G): -2.733 ----- ----- -2.245 ----- 0.066 RESID 28 (P): ----- ----- -3.262 ----- ----- ----- RESID 29 (V): -3.882 ----- -2.920 -3.860 ----- 1.382 RESID 30 (K): 1.045 ----- -3.918 -3.017 ----- 0.776 RESID 31 (V): 6.185 ----- -1.555 -2.327 ----- 0.437 RESID 32 (W): 5.836 ----- -4.506 -1.648 ----- 1.558 RESID 33 (G): -0.106 ----- -3.804 -3.611 ----- 0.246 RESID 34 (S): -3.951 ----- -4.682 -2.599 ----- -0.349 RESID 35 (I): 4.009 ----- -4.903 -2.743 ----- -0.338 RESID 36 (K): -2.299 ----- -3.649 -3.257 ----- 1.121 RESID 37 (G): -3.333 ----- -0.557 -1.478 ----- -0.092 RESID 38 (L): 2.429 ----- -3.555 -4.088 ----- 0.226 RESID 39 (T): -5.537 ----- -0.735 -5.369 ----- 0.326 RESID 40 (E): 0.241 ----- -1.342 -1.133 ----- 0.837 RESID 41 (G): 5.534 ----- -2.882 -4.395 ----- 0.317 RESID 42 (L): 7.671 ----- -0.517 -1.868 ----- 0.605 RESID 43 (H): -4.136 ----- -4.333 -3.692 ----- 0.176 RESID 44 (G): -0.371 ----- -5.764 -1.685 ----- 0.879 RESID 45 (F): 2.857 ----- ----- -3.120 ----- 0.523 RESID 46 (H): -5.027 ----- -1.834 -6.119 ----- -1.160 RESID 47 (V): 1.571 ----- -0.389 -0.807 ----- 1.103 RESID 48 (H): 7.109 ----- -3.703 -1.710 ----- 1.502 RESID 49 (E): -10.220 ----- -3.069 3.047 ----- -0.464 RESID 50 (F): -7.936 ----- 0.212 -3.405 ----- 1.390 RESID 51 (G): 10.426 ----- -4.718 ----- ----- 2.799 RESID 52 (D): -8.265 ----- ----- -5.520 ----- -2.552 RESID 53 (N): 12.192 ----- ----- -4.668 ----- 1.291 RESID 54 (T): ----- ----- -5.186 ----- ----- ----- RESID 55 (A): 7.513 ----- -1.443 -5.377 ----- 0.412 RESID 56 (G): 3.039 ----- -0.700 -2.982 ----- -0.328 RESID 57 (C): -2.862 ----- -0.109 -7.580 ----- 0.499 RESID 58 (T): -1.851 ----- ----- -7.014 ----- -0.220 RESID 59 (S): ----- ----- -4.018 -5.014 ----- ----- RESID 60 (A): -2.243 ----- ----- -2.872 ----- -0.605 RESID 61 (G): -7.138 ----- ----- -3.999 ----- -0.405 RESID 62 (P): ----- ----- -3.580 ----- ----- ----- RESID 63 (H): -3.542 ----- ----- -3.543 ----- -0.044 RESID 64 (F): ----- ----- -1.389 ----- ----- ----- RESID 65 (N): 8.811 ----- ----- -1.165 ----- 0.851 RESID 67 (L): 1.039 ----- -4.721 -5.339 ----- -0.089 RESID 68 (S): -2.475 ----- ----- -4.359 ----- -0.010 RESID 69 (R): 0.070 ----- -1.933 -3.962 ----- 0.005 RESID 70 (K): 0.464 ----- -4.649 -4.986 ----- 0.742 RESID 71 (H): -6.604 ----- -3.355 -2.643 ----- -1.200 RESID 72 (G): 1.475 ----- -4.592 -3.429 ----- -0.868 RESID 73 (G): -4.504 ----- ----- -3.298 ----- 0.103 RESID 74 (P): ----- ----- -1.539 ----- ----- ----- RESID 75 (K): -5.051 ----- -1.850 -5.462 ----- 0.550 RESID 76 (D): 1.927 ----- -2.001 -3.173 ----- -0.556 RESID 77 (E): 5.013 ----- -1.168 -2.437 ----- 0.238 RESID 78 (E): 3.830 ----- -7.959 -5.224 ----- -0.198 RESID 79 (R): 2.593 ----- -3.589 -7.032 ----- -0.619 RESID 80 (H): 6.975 ----- ----- -6.052 ----- 0.854 RESID 81 (V): ----- ----- -2.768 ----- ----- ----- RESID 82 (G): -9.922 ----- -1.608 -2.064 ----- 1.104 RESID 83 (D): -1.933 ----- -6.976 -1.711 ----- -1.112 RESID 84 (L): -7.476 ----- -2.046 -4.295 ----- -0.678 RESID 85 (G): -5.730 ----- -4.132 -1.130 ----- 1.210 RESID 86 (N): -2.705 ----- -0.258 -2.692 ----- -0.442 RESID 87 (V): -4.577 ----- -2.706 -4.161 ----- 0.582 RESID 88 (T): 4.794 ----- -3.150 -2.029 ----- 0.241 RESID 89 (A): 0.768 ----- -1.325 -4.991 ----- 1.146 RESID 90 (D): 4.598 ----- -3.641 -3.573 ----- 0.410 RESID 91 (K): -4.735 ----- -2.288 -4.125 ----- -0.249 RESID 92 (D): 5.292 ----- -3.338 -1.778 ----- -0.002 RESID 93 (G): 2.133 ----- -3.329 -1.683 ----- 0.604 RESID 94 (V): 5.544 ----- -1.357 -1.356 ----- -0.294 RESID 95 (A): 2.758 ----- -4.261 -4.202 ----- 0.660 RESID 96 (D): -1.769 ----- -3.068 ----- ----- 0.322 RESID 97 (V): 2.356 ----- -1.417 -2.478 ----- 0.887 RESID 98 (S): 2.177 ----- -4.495 -2.399 ----- 0.239 RESID 99 (I): 4.920 ----- -2.519 -2.523 ----- 0.507 RESID 100 (E): 1.526 ----- -2.650 -2.942 ----- 0.119 RESID 101 (D): 1.985 ----- -3.715 -2.583 ----- 0.852 RESID 102 (S): -0.137 ----- -1.842 -3.406 ----- 0.262 RESID 103 (V): -0.273 ----- ----- -0.132 ----- 0.383 RESID 104 (I): ----- ----- -6.294 -0.043 ----- ----- RESID 105 (S): -9.582 ----- -4.219 -6.276 ----- -0.867 RESID 106 (L): -10.344 ----- ----- ----- ----- -0.418 RESID 107 (S): ----- ----- -2.891 -2.343 ----- ----- RESID 108 (G): -5.451 ----- -0.561 -2.763 ----- 1.141 RESID 109 (D): 0.027 ----- -5.156 ----- ----- 0.156 RESID 110 (H): 1.297 ----- ----- ----- ----- 1.171 RESID 111 (S): -3.627 ----- ----- -2.872 ----- -0.778 RESID 112 (I): -3.021 ----- -4.729 -5.148 ----- -0.256 RESID 113 (I): 0.276 ----- -3.085 -3.297 ----- -0.127 RESID 114 (G): -5.090 ----- -4.151 -3.124 ----- 0.703 RESID 115 (R): -2.541 ----- -3.976 -1.244 ----- 0.078 RESID 116 (T): -0.754 ----- -5.169 -0.372 ----- -1.525 RESID 117 (L): 6.879 ----- -3.838 -3.785 ----- 0.142 RESID 118 (V): 0.320 ----- -5.579 -3.696 ----- 0.367 RESID 119 (V): -0.715 ----- -2.349 -4.147 ----- -0.498 RESID 120 (H): 5.735 ----- -1.015 -1.906 ----- 0.313 RESID 121 (E): 0.250 ----- -3.187 0.054 ----- 1.217 RESID 122 (K): -5.343 ----- -3.580 -4.692 ----- 0.441 RESID 123 (A): -6.091 ----- -3.975 -4.441 ----- -0.778 RESID 124 (D): -3.556 ----- -0.671 -3.683 ----- 1.716 RESID 125 (D): 4.672 ----- -0.495 -1.148 ----- 2.198 RESID 126 (L): -8.479 ----- -3.258 ----- ----- 2.295 RESID 127 (G): -3.088 ----- ----- -3.463 ----- -0.419 RESID 128 (K): -3.989 ----- ----- -6.334 ----- -1.475 RESID 129 (G): 0.910 ----- -3.244 -4.766 ----- 0.797 RESID 130 (G): -3.624 ----- -3.179 -2.579 ----- 0.306 RESID 131 (N): -7.873 ----- -4.088 ----- ----- -0.889 RESID 132 (E): 0.900 ----- -7.434 ----- ----- -0.007 RESID 133 (E): 0.877 ----- -2.617 ----- ----- 0.115 RESID 134 (S): -0.323 ----- ----- -2.973 ----- -0.098 RESID 135 (T): -13.929 ----- -3.062 -5.924 ----- -1.272 RESID 136 (K): 4.342 ----- ----- ----- ----- 0.377 RESID 137 (T): -7.308 ----- ----- ----- ----- 0.858 RESID 138 (G): 1.098 ----- ----- -2.924 ----- -0.130 RESID 139 (N): -12.319 ----- ----- ----- ----- -0.531 RESID 140 (A): -13.091 ----- -2.215 ----- ----- -1.598 RESID 141 (G): -1.265 ----- -1.526 ----- ----- -0.498 RESID 142 (S): -0.647 ----- -5.381 ----- ----- 1.076 RESID 143 (R): 1.264 ----- -6.167 ----- ----- 0.932 RESID 144 (L): 3.502 ----- -2.514 -3.967 ----- 0.559 RESID 145 (A): -2.434 ----- -3.246 -3.228 ----- -0.163 RESID 146 (C): -9.078 ----- -4.359 -5.823 ----- 0.803 RESID 147 (G): -1.062 ----- -3.727 -2.395 ----- 0.073 RESID 148 (V): 5.065 ----- -3.422 -2.465 ----- 0.214 RESID 149 (I): -0.319 ----- -2.842 -0.150 ----- -0.223 RESID 150 (G): 2.277 ----- -1.836 -4.573 ----- 1.532 RESID 151 (I): -1.962 ----- -2.212 -1.329 ----- 0.466 RESID 152 (A): -2.269 ----- ----- -3.753 ----- -0.034 DATA CS_STAT_INFO N RMS: 4.935 ppm Count: 136 Average Difference: 0.580 +/- 4.919 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.557 ppm Count: 120 Average Difference: 3.176 +/- 1.609 ppm DATA CS_STAT_INFO CA RMS: 3.665 ppm Count: 125 Average Difference: 3.191 +/- 1.809 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.843 ppm Count: 136 Average Difference: -0.266 +/- 0.803 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.426 -4.287 RESID 3 (K): N 123.998 123.998 121.280 2.718 RESID 3 (K): C 171.607 171.607 174.663 -3.056 RESID 3 (K): CA 51.178 51.178 55.054 -3.876 RESID 3 (K): H 8.666 8.666 7.703 0.963 RESID 4 (A): N 123.295 123.295 124.142 -0.847 RESID 4 (A): C 172.145 172.145 174.862 -2.717 RESID 4 (A): CA 47.504 47.504 50.684 -3.180 RESID 4 (A): H 9.116 9.116 8.399 0.717 RESID 5 (V): N 121.466 121.466 119.134 2.332 RESID 5 (V): C 167.836 167.836 173.674 -5.838 RESID 5 (V): CA 56.875 56.875 60.881 -4.006 RESID 5 (V): H 9.545 9.545 8.566 0.979 RESID 6 (A): N 125.984 125.984 131.931 -5.947 RESID 6 (A): C 171.607 171.607 175.192 -3.585 RESID 6 (A): CA 47.471 47.471 50.052 -2.581 RESID 6 (A): H 9.177 9.177 8.410 0.767 RESID 7 (V): N 123.600 123.600 124.316 -0.716 RESID 7 (V): C 172.244 172.244 174.286 -2.042 RESID 7 (V): CA 58.476 58.476 58.930 -0.454 RESID 7 (V): H 9.116 9.116 8.217 0.899 RESID 8 (L): N 126.455 126.455 129.237 -2.782 RESID 8 (L): C 172.557 172.557 175.685 -3.128 RESID 8 (L): CA 51.052 51.052 53.706 -2.654 RESID 8 (L): H 8.916 8.916 8.074 0.842 RESID 9 (K): N 120.820 120.820 120.164 0.656 RESID 9 (K): C 172.509 172.509 175.334 -2.825 RESID 9 (K): CA 51.897 51.897 55.489 -3.592 RESID 9 (K): H 8.315 8.315 7.808 0.507 RESID 10 (G): N 111.249 111.249 110.521 0.728 RESID 10 (G): C 169.847 169.847 173.275 -3.428 RESID 10 (G): CA 42.275 42.275 45.387 -3.112 RESID 10 (G): H 8.968 8.968 8.367 0.601 RESID 11 (D): N 120.904 120.904 120.726 0.178 RESID 11 (D): C 173.132 173.132 177.038 -3.906 RESID 11 (D): CA 51.317 51.317 55.323 -4.006 RESID 11 (D): H 8.745 8.745 8.395 0.350 RESID 12 (G): N 109.862 109.862 107.756 2.106 RESID 12 (G): CA 41.200 41.200 43.353 -2.153 RESID 12 (G): H 7.985 7.985 8.221 -0.236 RESID 13 (P): C 173.640 173.640 175.488 -1.848 RESID 14 (V): N 120.414 120.414 118.741 1.673 RESID 14 (V): C 172.804 172.804 174.270 -1.466 RESID 14 (V): CA 59.884 59.884 60.004 -0.120 RESID 14 (V): H 7.476 7.476 8.058 -0.582 RESID 15 (Q): N 122.664 122.664 125.440 -2.776 RESID 15 (Q): C 171.168 171.168 174.541 -3.373 RESID 15 (Q): CA 50.679 50.679 54.682 -4.003 RESID 15 (Q): H 7.938 7.938 8.474 -0.536 RESID 16 (G): N 107.018 107.018 109.562 -2.544 RESID 16 (G): C 167.726 167.726 171.713 -3.987 RESID 16 (G): CA 43.625 43.625 45.232 -1.607 RESID 16 (G): H 8.288 8.288 8.339 -0.051 RESID 17 (I): N 120.248 120.248 115.995 4.253 RESID 17 (I): C 171.194 171.194 174.256 -3.062 RESID 17 (I): CA 58.497 58.497 59.257 -0.760 RESID 17 (I): H 7.948 7.948 7.763 0.185 RESID 18 (I): N 125.851 125.851 126.013 -0.162 RESID 18 (I): C 168.889 168.889 175.046 -6.157 RESID 18 (I): CA 53.431 53.431 59.368 -5.937 RESID 18 (I): H 8.725 8.725 7.985 0.740 RESID 19 (N): N 123.256 123.256 123.911 -0.655 RESID 19 (N): C 168.903 168.903 173.797 -4.894 RESID 19 (N): CA 49.088 49.088 51.744 -2.656 RESID 19 (N): H 8.727 8.727 8.538 0.189 RESID 20 (F): N 113.849 113.849 119.274 -5.425 RESID 20 (F): C 173.219 173.219 174.637 -1.418 RESID 20 (F): CA 52.058 52.058 57.135 -5.077 RESID 20 (F): H 8.399 8.399 8.782 -0.383 RESID 21 (E): N 121.454 121.454 125.592 -4.138 RESID 21 (E): C 170.280 170.280 174.833 -4.553 RESID 21 (E): CA 53.044 53.044 54.920 -1.876 RESID 21 (E): H 9.526 9.526 8.367 1.159 RESID 22 (Q): N 130.340 130.340 126.559 3.781 RESID 22 (Q): CA 51.180 51.180 55.087 -3.907 RESID 22 (Q): H 9.305 9.305 8.057 1.248 RESID 23 (K): N 128.657 128.657 126.229 2.428 RESID 23 (K): CA 57.241 57.241 55.416 1.825 RESID 23 (K): H 9.088 9.088 8.607 0.481 RESID 24 (E): CA 51.392 51.392 58.694 -7.303 RESID 25 (S): CA 58.078 58.078 59.007 -0.929 RESID 27 (G): N 108.125 108.125 111.423 -3.298 RESID 27 (G): CA 42.925 42.925 43.657 -0.732 RESID 27 (G): H 8.032 8.032 8.228 -0.196 RESID 28 (P): C 173.128 173.128 176.172 -3.044 RESID 29 (V): N 121.267 121.267 125.486 -4.219 RESID 29 (V): C 172.198 172.198 175.809 -3.611 RESID 29 (V): CA 57.720 57.720 61.478 -3.758 RESID 29 (V): H 9.089 9.089 8.345 0.744 RESID 30 (K): N 127.589 127.589 129.325 -1.736 RESID 30 (K): C 172.098 172.098 174.604 -2.506 RESID 30 (K): CA 52.642 52.642 55.177 -2.535 RESID 30 (K): H 9.200 9.200 8.329 0.871 RESID 31 (V): N 126.037 126.037 124.023 2.014 RESID 31 (V): C 172.244 172.244 174.384 -2.140 RESID 31 (V): CA 57.139 57.139 61.798 -4.660 RESID 31 (V): H 9.282 9.282 8.482 0.800 RESID 32 (W): N 125.414 125.414 129.267 -3.853 RESID 32 (W): C 170.156 170.156 174.121 -3.965 RESID 32 (W): CA 53.137 53.137 56.320 -3.183 RESID 32 (W): H 8.983 8.983 8.024 0.959 RESID 33 (G): N 107.848 107.848 112.881 -5.033 RESID 33 (G): C 168.400 168.400 171.403 -3.003 RESID 33 (G): CA 41.567 41.567 44.878 -3.311 RESID 33 (G): H 8.360 8.360 7.977 0.383 RESID 34 (S): N 114.377 114.377 118.901 -4.524 RESID 34 (S): C 169.618 169.618 174.206 -4.588 RESID 34 (S): CA 53.875 53.875 56.196 -2.321 RESID 34 (S): H 7.838 7.838 7.730 0.108 RESID 35 (I): N 123.149 123.149 120.423 2.726 RESID 35 (I): C 169.713 169.713 174.680 -4.967 RESID 35 (I): CA 56.769 56.769 59.095 -2.326 RESID 35 (I): H 8.496 8.496 8.115 0.381 RESID 36 (K): N 123.803 123.803 123.791 0.012 RESID 36 (K): C 172.260 172.260 176.057 -3.797 RESID 36 (K): CA 51.150 51.150 54.032 -2.882 RESID 36 (K): H 9.091 9.091 8.707 0.384 RESID 37 (G): N 105.495 105.495 109.342 -3.847 RESID 37 (G): C 171.641 171.641 173.074 -1.433 RESID 37 (G): CA 42.361 42.361 43.992 -1.631 RESID 37 (G): H 8.237 8.237 7.533 0.704 RESID 38 (L): N 120.966 120.966 119.686 1.280 RESID 38 (L): C 174.112 174.112 176.420 -2.308 RESID 38 (L): CA 50.471 50.471 54.793 -4.322 RESID 38 (L): H 8.156 8.156 8.276 -0.120 RESID 39 (T): N 110.363 110.363 113.502 -3.139 RESID 39 (T): C 173.102 173.102 174.433 -1.331 RESID 39 (T): CA 58.194 58.194 62.504 -4.310 RESID 39 (T): H 8.660 8.660 7.986 0.674 RESID 40 (E): N 125.818 125.818 124.568 1.250 RESID 40 (E): C 173.134 173.134 175.175 -2.041 RESID 40 (E): CA 54.356 54.356 57.365 -3.009 RESID 40 (E): H 8.804 8.804 8.199 0.605 RESID 41 (G): N 113.875 113.875 107.430 6.445 RESID 41 (G): C 170.046 170.046 172.304 -2.258 RESID 41 (G): CA 40.054 40.054 44.480 -4.426 RESID 41 (G): H 8.763 8.763 8.245 0.518 RESID 42 (L): N 120.137 120.137 118.970 1.167 RESID 42 (L): C 174.218 174.218 176.348 -2.130 RESID 42 (L): CA 52.155 52.155 55.687 -3.532 RESID 42 (L): H 8.313 8.313 8.260 0.053 RESID 43 (H): N 114.385 114.385 121.191 -6.806 RESID 43 (H): C 171.504 171.504 175.065 -3.561 RESID 43 (H): CA 50.985 50.985 55.826 -4.841 RESID 43 (H): H 8.712 8.712 8.240 0.472 RESID 44 (G): N 108.872 108.872 114.339 -5.467 RESID 44 (G): C 168.656 168.656 172.119 -3.463 RESID 44 (G): CA 44.195 44.195 43.802 0.393 RESID 44 (G): H 8.875 8.875 8.807 0.068 RESID 45 (F): N 126.439 126.439 125.147 1.292 RESID 45 (F): CA 53.098 53.098 55.729 -2.631 RESID 45 (F): H 8.111 8.111 8.322 -0.211 RESID 46 (H): N 115.353 115.353 125.947 -10.594 RESID 46 (H): C 172.415 172.415 173.401 -0.986 RESID 46 (H): CA 49.206 49.206 54.821 -5.615 RESID 46 (H): H 8.107 8.107 8.462 -0.355 RESID 47 (V): N 120.548 120.548 124.453 -3.905 RESID 47 (V): C 173.900 173.900 173.384 0.516 RESID 47 (V): CA 58.792 58.792 62.536 -3.744 RESID 47 (V): H 9.366 9.366 8.523 0.843 RESID 48 (H): N 129.236 129.236 126.747 2.489 RESID 48 (H): C 171.084 171.084 173.825 -2.741 RESID 48 (H): CA 52.756 52.756 53.958 -1.202 RESID 48 (H): H 10.210 10.210 9.909 0.301 RESID 49 (E): N 118.119 118.119 119.470 -1.351 RESID 49 (E): C 171.635 171.635 175.057 -3.422 RESID 49 (E): CA 57.759 57.759 54.991 2.768 RESID 49 (E): H 8.492 8.492 8.003 0.489 RESID 50 (F): N 110.329 110.329 125.326 -14.997 RESID 50 (F): C 175.252 175.252 174.993 0.259 RESID 50 (F): CA 52.900 52.900 58.810 -5.910 RESID 50 (F): H 8.580 8.580 9.288 -0.708 RESID 51 (G): N 119.251 119.251 107.568 11.683 RESID 51 (G): C 168.248 168.248 174.302 -6.054 RESID 51 (G): H 10.208 10.208 8.363 1.845 RESID 52 (D): N 114.958 114.958 121.240 -6.282 RESID 52 (D): CA 48.891 48.891 54.469 -5.578 RESID 52 (D): H 5.834 5.834 8.262 -2.428 RESID 53 (N): N 128.224 128.224 116.443 11.781 RESID 53 (N): CA 48.233 48.233 53.191 -4.958 RESID 53 (N): H 9.360 9.360 7.944 1.416 RESID 54 (T): C 168.656 168.656 173.697 -5.041 RESID 55 (A): N 126.661 126.661 120.358 6.303 RESID 55 (A): C 174.185 174.185 175.751 -1.566 RESID 55 (A): CA 46.155 46.155 51.773 -5.618 RESID 55 (A): H 8.390 8.390 7.951 0.439 RESID 56 (G): N 107.903 107.903 105.686 2.217 RESID 56 (G): C 171.578 171.578 172.528 -0.950 RESID 56 (G): CA 42.580 42.580 45.797 -3.217 RESID 56 (G): H 7.282 7.282 7.599 -0.317 RESID 57 (C): N 117.952 117.952 122.694 -4.742 RESID 57 (C): C 175.209 175.209 175.094 0.115 RESID 57 (C): CA 49.088 49.088 56.623 -7.535 RESID 57 (C): H 8.900 8.900 8.435 0.465 RESID 58 (T): N 119.852 119.852 120.441 -0.589 RESID 58 (T): CA 58.239 58.239 65.682 -7.443 RESID 58 (T): H 8.505 8.505 8.364 0.141 RESID 59 (S): C 170.763 170.763 175.965 -5.202 RESID 59 (S): CA 55.609 55.609 61.205 -5.596 RESID 60 (A): N 119.753 119.753 122.907 -3.154 RESID 60 (A): CA 49.940 49.940 52.584 -2.643 RESID 60 (A): H 6.898 6.898 7.911 -1.013 RESID 61 (G): N 101.351 101.351 108.968 -7.617 RESID 61 (G): CA 42.805 42.805 47.782 -4.977 RESID 61 (G): H 7.730 7.730 7.772 -0.042 RESID 62 (P): C 172.276 172.276 175.716 -3.440 RESID 63 (H): N 115.023 115.023 120.715 -5.692 RESID 63 (H): CA 52.119 52.119 54.775 -2.656 RESID 63 (H): H 7.474 7.474 7.866 -0.392 RESID 64 (F): C 171.731 171.731 174.265 -2.534 RESID 65 (N): N 126.978 126.978 115.057 11.921 RESID 65 (N): CA 47.753 47.753 50.688 -2.934 RESID 65 (N): H 9.426 9.426 8.459 0.967 RESID 67 (L): N 117.937 117.937 114.515 3.422 RESID 67 (L): C 172.580 172.580 176.506 -3.926 RESID 67 (L): CA 50.911 50.911 54.900 -3.989 RESID 67 (L): H 7.720 7.720 8.285 -0.565 RESID 68 (S): N 110.842 110.842 114.088 -3.246 RESID 68 (S): CA 55.953 55.953 58.764 -2.811 RESID 68 (S): H 7.428 7.428 7.868 -0.440 RESID 69 (R): N 120.782 120.782 122.990 -2.208 RESID 69 (R): C 173.381 173.381 176.204 -2.823 RESID 69 (R): CA 50.543 50.543 55.875 -5.332 RESID 69 (R): H 8.508 8.508 8.015 0.493 RESID 70 (K): N 118.055 118.055 122.289 -4.234 RESID 70 (K): C 169.994 169.994 175.867 -5.873 RESID 70 (K): CA 52.596 52.596 57.196 -4.600 RESID 70 (K): H 8.745 8.745 8.293 0.452 RESID 71 (H): N 111.871 111.871 117.115 -5.244 RESID 71 (H): C 171.534 171.534 174.966 -3.432 RESID 71 (H): CA 52.549 52.549 56.671 -4.122 RESID 71 (H): H 7.152 7.152 8.607 -1.455 RESID 72 (G): N 112.910 112.910 108.660 4.250 RESID 72 (G): C 168.634 168.634 172.689 -4.055 RESID 72 (G): CA 41.274 41.274 44.941 -3.667 RESID 72 (G): H 7.209 7.209 8.339 -1.130 RESID 73 (G): N 105.207 105.207 111.180 -5.973 RESID 73 (G): CA 41.221 41.221 44.354 -3.133 RESID 73 (G): H 8.789 8.789 7.774 1.015 RESID 74 (P): C 175.753 175.753 176.980 -1.227 RESID 75 (K): N 114.868 114.868 112.323 2.545 RESID 75 (K): C 173.640 173.640 175.592 -1.952 RESID 75 (K): CA 51.103 51.103 54.226 -3.123 RESID 75 (K): H 8.651 8.651 7.967 0.684 RESID 76 (D): N 120.414 120.414 120.879 -0.465 RESID 76 (D): C 172.557 172.557 175.367 -2.810 RESID 76 (D): CA 51.309 51.309 54.116 -2.807 RESID 76 (D): H 7.461 7.461 7.351 0.110 RESID 77 (E): N 120.820 120.820 115.634 5.186 RESID 77 (E): C 174.101 174.101 175.384 -1.283 RESID 77 (E): CA 55.513 55.513 57.395 -1.882 RESID 77 (E): H 8.315 8.315 8.482 -0.167 RESID 78 (E): N 119.251 119.251 121.143 -1.892 RESID 78 (E): C 168.285 168.285 177.940 -9.655 RESID 78 (E): CA 52.078 52.078 56.864 -4.786 RESID 78 (E): H 8.109 8.109 9.418 -1.309 RESID 79 (R): N 118.991 118.991 117.203 1.788 RESID 79 (R): C 172.123 172.123 174.946 -2.823 RESID 79 (R): CA 51.074 51.074 55.764 -4.690 RESID 79 (R): H 6.999 6.999 9.367 -2.368 RESID 80 (H): N 118.000 118.000 110.480 7.520 RESID 80 (H): CA 49.953 49.953 55.872 -5.919 RESID 80 (H): H 8.355 8.355 7.757 0.598 RESID 81 (V): C 173.460 173.460 174.617 -1.157 RESID 82 (G): N 97.322 97.322 107.964 -10.642 RESID 82 (G): C 170.370 170.370 173.426 -3.056 RESID 82 (G): CA 42.688 42.688 45.634 -2.946 RESID 82 (G): H 8.487 8.487 7.582 0.905 RESID 83 (D): N 120.890 120.890 121.822 -0.932 RESID 83 (D): C 168.737 168.737 174.555 -5.818 RESID 83 (D): CA 52.918 52.918 52.815 0.103 RESID 83 (D): H 7.127 7.127 8.270 -1.143 RESID 84 (L): N 120.154 120.154 122.903 -2.749 RESID 84 (L): C 173.212 173.212 175.080 -1.868 RESID 84 (L): CA 50.433 50.433 54.602 -4.169 RESID 84 (L): H 7.128 7.128 7.391 -0.263 RESID 85 (G): N 106.867 106.867 111.533 -4.666 RESID 85 (G): C 167.654 167.654 171.803 -4.149 RESID 85 (G): CA 43.011 43.011 44.857 -1.846 RESID 85 (G): H 8.260 8.260 7.996 0.264 RESID 86 (N): N 117.454 117.454 118.006 -0.552 RESID 86 (N): C 173.942 173.942 174.108 -0.166 RESID 86 (N): CA 49.266 49.266 51.596 -2.330 RESID 86 (N): H 8.041 8.041 8.536 -0.495 RESID 87 (V): N 113.370 113.370 121.155 -7.785 RESID 87 (V): C 171.526 171.526 174.563 -3.037 RESID 87 (V): CA 55.708 55.708 61.761 -6.053 RESID 87 (V): H 8.960 8.960 8.375 0.585 RESID 88 (T): N 117.939 117.939 121.615 -3.676 RESID 88 (T): C 170.367 170.367 172.818 -2.451 RESID 88 (T): CA 58.694 58.694 61.976 -3.282 RESID 88 (T): H 8.681 8.681 8.370 0.311 RESID 89 (A): N 128.674 128.674 129.410 -0.736 RESID 89 (A): C 174.480 174.480 176.248 -1.768 RESID 89 (A): CA 46.369 46.369 49.883 -3.514 RESID 89 (A): H 9.377 9.377 8.066 1.311 RESID 90 (D): N 124.235 124.235 122.437 1.798 RESID 90 (D): C 173.825 173.825 178.122 -4.297 RESID 90 (D): CA 49.347 49.347 53.803 -4.456 RESID 90 (D): H 8.455 8.455 8.499 -0.044 RESID 91 (K): N 114.942 114.942 123.267 -8.325 RESID 91 (K): C 174.101 174.101 177.193 -3.092 RESID 91 (K): CA 55.279 55.279 58.838 -3.559 RESID 91 (K): H 8.231 8.231 8.599 -0.368 RESID 92 (D): N 119.251 119.251 117.582 1.669 RESID 92 (D): C 173.020 173.020 176.095 -3.075 RESID 92 (D): CA 51.127 51.127 53.730 -2.603 RESID 92 (D): H 8.109 8.109 7.746 0.363 RESID 93 (G): N 110.868 110.868 108.899 1.969 RESID 93 (G): C 169.706 169.706 172.698 -2.992 RESID 93 (G): CA 43.763 43.763 45.529 -1.766 RESID 93 (G): H 8.405 8.405 8.477 -0.072 RESID 94 (V): N 118.755 118.755 122.511 -3.756 RESID 94 (V): C 173.510 173.510 174.097 -0.587 RESID 94 (V): CA 58.185 58.185 61.377 -3.192 RESID 94 (V): H 7.814 7.814 7.646 0.168 RESID 95 (A): N 131.313 131.313 130.325 0.988 RESID 95 (A): C 171.635 171.635 175.383 -3.748 RESID 95 (A): CA 46.914 46.914 49.679 -2.765 RESID 95 (A): H 9.763 9.763 8.879 0.884 RESID 96 (D): N 125.170 125.170 126.058 -0.888 RESID 96 (D): C 172.336 172.336 175.914 -3.578 RESID 96 (D): H 8.515 8.515 8.232 0.283 RESID 97 (V): N 125.879 125.879 128.722 -2.843 RESID 97 (V): C 173.488 173.488 174.585 -1.097 RESID 97 (V): CA 58.243 58.243 61.946 -3.703 RESID 97 (V): H 8.703 8.703 8.697 0.006 RESID 98 (S): N 123.017 123.017 121.947 1.070 RESID 98 (S): C 169.715 169.715 173.351 -3.636 RESID 98 (S): CA 55.068 55.068 57.874 -2.807 RESID 98 (S): H 8.784 8.784 8.176 0.608 RESID 99 (I): N 125.807 125.807 125.500 0.307 RESID 99 (I): C 171.321 171.321 174.337 -3.016 RESID 99 (I): CA 57.155 57.155 60.095 -2.940 RESID 99 (I): H 9.411 9.411 8.053 1.359 RESID 100 (E): N 124.068 124.068 129.385 -5.317 RESID 100 (E): C 172.098 172.098 174.586 -2.488 RESID 100 (E): CA 52.290 52.290 55.772 -3.482 RESID 100 (E): H 8.652 8.652 8.575 0.077 RESID 101 (D): N 126.109 126.109 120.227 5.882 RESID 101 (D): C 171.144 171.144 174.824 -3.680 RESID 101 (D): CA 51.419 51.419 52.779 -1.360 RESID 101 (D): H 9.317 9.317 8.124 1.193 RESID 102 (S): N 118.470 118.470 114.832 3.638 RESID 102 (S): C 171.596 171.596 175.685 -4.089 RESID 102 (S): CA 55.245 55.245 58.821 -3.576 RESID 102 (S): H 8.933 8.933 8.511 0.422 RESID 103 (V): N 123.179 123.179 117.031 6.148 RESID 103 (V): CA 61.450 61.450 62.065 -0.615 RESID 103 (V): H 8.148 8.148 7.999 0.149 RESID 104 (I): C 169.576 169.576 175.159 -5.583 RESID 104 (I): CA 60.194 60.194 59.461 0.733 RESID 105 (S): N 107.618 107.618 118.993 -11.375 RESID 105 (S): C 170.046 170.046 174.308 -4.262 RESID 105 (S): CA 52.550 52.550 58.533 -5.983 RESID 105 (S): H 6.988 6.988 8.227 -1.239 RESID 106 (L): N 120.137 120.137 125.236 -5.099 RESID 106 (L): H 8.313 8.313 8.103 0.210 RESID 107 (S): C 170.701 170.701 173.648 -2.947 RESID 107 (S): CA 54.540 54.540 58.062 -3.522 RESID 108 (G): N 107.603 107.603 110.318 -2.715 RESID 108 (G): C 173.128 173.128 173.516 -0.388 RESID 108 (G): CA 41.287 41.287 44.967 -3.680 RESID 108 (G): H 8.717 8.717 7.456 1.261 RESID 109 (D): N 120.664 120.664 120.940 -0.276 RESID 109 (D): C 171.904 171.904 176.561 -4.657 RESID 109 (D): H 9.019 9.019 8.888 0.131 RESID 110 (H): N 116.324 116.324 115.315 1.009 RESID 110 (H): H 9.283 9.283 8.101 1.182 RESID 111 (S): N 110.225 110.225 114.415 -4.190 RESID 111 (S): CA 54.681 54.681 59.587 -4.906 RESID 111 (S): H 7.156 7.156 7.451 -0.295 RESID 112 (I): N 117.053 117.053 119.841 -2.788 RESID 112 (I): C 171.419 171.419 175.065 -3.646 RESID 112 (I): CA 57.239 57.239 61.529 -4.290 RESID 112 (I): H 7.837 7.837 8.123 -0.286 RESID 113 (I): N 121.032 121.032 114.518 6.514 RESID 113 (I): C 173.604 173.604 176.298 -2.694 RESID 113 (I): CA 58.318 58.318 60.197 -1.879 RESID 113 (I): H 7.592 7.592 7.400 0.192 RESID 114 (G): N 112.661 112.661 111.297 1.364 RESID 114 (G): C 169.739 169.739 173.680 -3.941 RESID 114 (G): CA 41.910 41.910 45.460 -3.550 RESID 114 (G): H 9.575 9.575 8.412 1.163 RESID 115 (R): N 118.398 118.398 121.672 -3.274 RESID 115 (R): C 171.079 171.079 174.929 -3.850 RESID 115 (R): CA 51.663 51.663 53.562 -1.899 RESID 115 (R): H 7.464 7.464 7.450 0.014 RESID 116 (T): N 112.218 112.218 116.379 -4.161 RESID 116 (T): C 169.821 169.821 174.310 -4.489 RESID 116 (T): CA 59.633 59.633 60.824 -1.191 RESID 116 (T): H 6.677 6.677 8.481 -1.804 RESID 117 (L): N 129.477 129.477 130.719 -1.242 RESID 117 (L): C 171.126 171.126 175.309 -4.183 RESID 117 (L): CA 50.415 50.415 54.894 -4.479 RESID 117 (L): H 8.799 8.799 8.790 0.009 RESID 118 (V): N 125.091 125.091 127.419 -2.328 RESID 118 (V): C 170.267 170.267 174.723 -4.456 RESID 118 (V): CA 58.139 58.139 61.641 -3.502 RESID 118 (V): H 8.906 8.906 7.850 1.056 RESID 119 (V): N 120.716 120.716 126.879 -6.163 RESID 119 (V): C 171.175 171.175 174.129 -2.954 RESID 119 (V): CA 55.271 55.271 58.209 -2.938 RESID 119 (V): H 7.982 7.982 7.943 0.039 RESID 120 (H): N 125.052 125.052 121.239 3.813 RESID 120 (H): C 172.599 172.599 173.883 -1.284 RESID 120 (H): CA 53.394 53.394 54.743 -1.349 RESID 120 (H): H 8.935 8.935 8.477 0.458 RESID 121 (E): N 121.453 121.453 121.472 -0.019 RESID 121 (E): C 172.304 172.304 175.950 -3.646 RESID 121 (E): CA 56.090 56.090 57.297 -1.206 RESID 121 (E): H 9.178 9.178 8.026 1.152 RESID 122 (K): N 115.248 115.248 122.385 -7.137 RESID 122 (K): C 171.523 171.523 174.430 -2.907 RESID 122 (K): CA 50.619 50.619 55.278 -4.659 RESID 122 (K): H 8.478 8.478 8.012 0.466 RESID 123 (A): N 120.866 120.866 124.605 -3.739 RESID 123 (A): C 173.219 173.219 177.094 -3.875 RESID 123 (A): CA 48.850 48.850 50.865 -2.015 RESID 123 (A): H 7.796 7.796 8.467 -0.671 RESID 124 (D): N 121.799 121.799 126.684 -4.885 RESID 124 (D): C 174.458 174.458 176.253 -1.795 RESID 124 (D): CA 49.408 49.408 56.120 -6.712 RESID 124 (D): H 10.165 10.165 8.697 1.468 RESID 125 (D): N 129.369 129.369 116.452 12.917 RESID 125 (D): C 175.231 175.231 176.157 -0.926 RESID 125 (D): CA 50.939 50.939 54.582 -3.643 RESID 125 (D): H 10.055 10.055 7.702 2.353 RESID 126 (L): N 117.190 117.190 118.854 -1.664 RESID 126 (L): C 173.964 173.964 177.192 -3.228 RESID 126 (L): H 10.483 10.483 7.930 2.553 RESID 127 (G): N 103.809 103.809 107.363 -3.554 RESID 127 (G): CA 42.878 42.878 45.465 -2.587 RESID 127 (G): H 8.637 8.637 8.466 0.171 RESID 128 (K): N 118.290 118.290 121.510 -3.220 RESID 128 (K): CA 51.740 51.740 55.095 -3.355 RESID 128 (K): H 7.158 7.158 8.555 -1.397 RESID 129 (G): N 108.507 108.507 107.016 1.491 RESID 129 (G): C 171.524 171.524 174.425 -2.901 RESID 129 (G): CA 42.113 42.113 45.136 -3.023 RESID 129 (G): H 8.913 8.913 7.714 1.199 RESID 130 (G): N 108.537 108.537 109.008 -0.471 RESID 130 (G): C 169.994 169.994 173.310 -3.316 RESID 130 (G): CA 42.419 42.419 44.769 -2.349 RESID 130 (G): H 8.723 8.723 7.708 1.015 RESID 131 (N): N 111.951 111.951 119.675 -7.724 RESID 131 (N): C 172.236 172.236 175.701 -3.465 RESID 131 (N): H 7.152 7.152 8.182 -1.030 RESID 132 (E): N 120.461 120.461 121.196 -0.735 RESID 132 (E): C 171.084 171.084 178.095 -7.011 RESID 132 (E): H 8.935 8.935 8.871 0.064 RESID 133 (E): N 120.137 120.137 118.782 1.355 RESID 133 (E): C 176.239 176.239 178.583 -2.344 RESID 133 (E): H 8.775 8.775 8.530 0.245 RESID 134 (S): N 114.981 114.981 113.826 1.155 RESID 134 (S): CA 59.046 59.046 60.932 -1.887 RESID 134 (S): H 8.117 8.117 8.243 -0.126 RESID 135 (T): N 102.263 102.263 116.310 -14.047 RESID 135 (T): C 172.804 172.804 175.028 -2.224 RESID 135 (T): CA 60.029 60.029 65.791 -5.762 RESID 135 (T): H 7.206 7.206 8.202 -0.996 RESID 136 (K): N 122.108 122.108 120.845 1.263 RESID 136 (K): H 7.884 7.884 7.745 0.139 RESID 137 (T): N 105.718 105.718 111.386 -5.668 RESID 137 (T): H 8.630 8.630 7.562 1.068 RESID 138 (G): N 111.372 111.372 110.302 1.070 RESID 138 (G): CA 42.483 42.483 45.238 -2.755 RESID 138 (G): H 7.426 7.426 7.325 0.101 RESID 139 (N): N 107.496 107.496 121.400 -13.904 RESID 139 (N): H 7.545 7.545 8.155 -0.610 RESID 140 (A): N 114.542 114.542 126.972 -12.430 RESID 140 (A): C 173.571 173.571 176.610 -3.039 RESID 140 (A): H 6.368 6.368 8.148 -1.780 RESID 141 (G): N 105.287 105.287 109.424 -4.137 RESID 141 (G): C 173.542 173.542 175.763 -2.221 RESID 141 (G): H 8.271 8.271 8.725 -0.454 RESID 142 (S): N 118.771 118.771 120.432 -1.661 RESID 142 (S): C 170.188 170.188 174.883 -4.695 RESID 142 (S): H 9.196 9.196 8.326 0.870 RESID 143 (R): N 120.189 120.189 113.463 6.726 RESID 143 (R): C 171.596 171.596 176.331 -4.735 RESID 143 (R): H 8.943 8.943 7.913 1.030 RESID 144 (L): N 122.907 122.907 121.649 1.258 RESID 144 (L): C 174.393 174.393 176.475 -2.082 RESID 144 (L): CA 53.375 53.375 56.273 -2.898 RESID 144 (L): H 8.395 8.395 8.139 0.256 RESID 145 (A): N 114.159 114.159 117.920 -3.761 RESID 145 (A): C 171.752 171.752 174.697 -2.945 RESID 145 (A): CA 48.129 48.129 52.084 -3.955 RESID 145 (A): H 7.356 7.356 7.513 -0.157 RESID 146 (C): N 110.738 110.738 120.496 -9.758 RESID 146 (C): C 170.087 170.087 173.992 -3.905 RESID 146 (C): CA 51.077 51.077 57.996 -6.919 RESID 146 (C): H 9.008 9.008 8.324 0.684 RESID 147 (G): N 106.461 106.461 109.936 -3.475 RESID 147 (G): C 167.909 167.909 171.852 -3.943 RESID 147 (G): CA 42.674 42.674 44.902 -2.228 RESID 147 (G): H 8.018 8.018 8.316 -0.298 RESID 148 (V): N 124.054 124.054 125.359 -1.305 RESID 148 (V): C 172.084 172.084 175.213 -3.129 RESID 148 (V): CA 59.635 59.635 62.254 -2.619 RESID 148 (V): H 8.434 8.434 7.971 0.463 RESID 149 (I): N 126.918 126.918 130.031 -3.113 RESID 149 (I): C 171.804 171.804 174.296 -2.492 RESID 149 (I): CA 59.184 59.184 60.971 -1.787 RESID 149 (I): H 8.613 8.613 8.801 -0.188 RESID 150 (G): N 116.493 116.493 115.186 1.307 RESID 150 (G): C 170.188 170.188 172.355 -2.167 RESID 150 (G): CA 40.120 40.120 44.218 -4.098 RESID 150 (G): H 9.283 9.283 8.215 1.068 RESID 151 (I): N 120.189 120.189 121.576 -1.387 RESID 151 (I): C 172.231 172.231 174.497 -2.266 RESID 151 (I): CA 60.372 60.372 61.104 -0.732 RESID 151 (I): H 8.943 8.943 8.433 0.510 RESID 152 (A): N 129.719 129.719 131.715 -1.996 RESID 152 (A): CA 46.772 46.772 51.307 -4.535 RESID 152 (A): H 8.170 8.170 8.106 0.064 N HA C CA CB H RESID 3 (K): 2.718 ----- -3.056 -3.876 ----- 0.963 RESID 4 (A): -0.847 ----- -2.717 -3.180 ----- 0.717 RESID 5 (V): 2.332 ----- -5.838 -4.006 ----- 0.979 RESID 6 (A): -5.947 ----- -3.585 -2.581 ----- 0.767 RESID 7 (V): -0.716 ----- -2.042 -0.454 ----- 0.899 RESID 8 (L): -2.782 ----- -3.128 -2.654 ----- 0.842 RESID 9 (K): 0.656 ----- -2.825 -3.592 ----- 0.507 RESID 10 (G): 0.728 ----- -3.428 -3.112 ----- 0.601 RESID 11 (D): 0.178 ----- -3.906 -4.006 ----- 0.350 RESID 12 (G): 2.106 ----- ----- -2.153 ----- -0.236 RESID 13 (P): ----- ----- -1.848 ----- ----- ----- RESID 14 (V): 1.673 ----- -1.466 -0.120 ----- -0.582 RESID 15 (Q): -2.776 ----- -3.373 -4.003 ----- -0.536 RESID 16 (G): -2.544 ----- -3.987 -1.607 ----- -0.051 RESID 17 (I): 4.253 ----- -3.062 -0.760 ----- 0.185 RESID 18 (I): -0.162 ----- -6.157 -5.937 ----- 0.740 RESID 19 (N): -0.655 ----- -4.894 -2.656 ----- 0.189 RESID 20 (F): -5.425 ----- -1.418 -5.077 ----- -0.383 RESID 21 (E): -4.138 ----- -4.553 -1.876 ----- 1.159 RESID 22 (Q): 3.781 ----- ----- -3.907 ----- 1.248 RESID 23 (K): 2.428 ----- ----- 1.825 ----- 0.481 RESID 24 (E): ----- ----- ----- -7.303 ----- ----- RESID 25 (S): ----- ----- ----- -0.929 ----- ----- RESID 27 (G): -3.298 ----- ----- -0.732 ----- -0.196 RESID 28 (P): ----- ----- -3.044 ----- ----- ----- RESID 29 (V): -4.219 ----- -3.611 -3.758 ----- 0.744 RESID 30 (K): -1.736 ----- -2.506 -2.535 ----- 0.871 RESID 31 (V): 2.014 ----- -2.140 -4.660 ----- 0.800 RESID 32 (W): -3.853 ----- -3.965 -3.183 ----- 0.959 RESID 33 (G): -5.033 ----- -3.003 -3.311 ----- 0.383 RESID 34 (S): -4.524 ----- -4.588 -2.321 ----- 0.108 RESID 35 (I): 2.726 ----- -4.967 -2.326 ----- 0.381 RESID 36 (K): 0.012 ----- -3.797 -2.882 ----- 0.384 RESID 37 (G): -3.847 ----- -1.433 -1.631 ----- 0.704 RESID 38 (L): 1.280 ----- -2.308 -4.322 ----- -0.120 RESID 39 (T): -3.139 ----- -1.331 -4.310 ----- 0.674 RESID 40 (E): 1.250 ----- -2.041 -3.009 ----- 0.605 RESID 41 (G): 6.445 ----- -2.258 -4.426 ----- 0.518 RESID 42 (L): 1.167 ----- -2.130 -3.532 ----- 0.053 RESID 43 (H): -6.806 ----- -3.561 -4.841 ----- 0.472 RESID 44 (G): -5.467 ----- -3.463 0.393 ----- 0.068 RESID 45 (F): 1.292 ----- ----- -2.631 ----- -0.211 RESID 46 (H): -10.594 ----- -0.986 -5.615 ----- -0.355 RESID 47 (V): -3.905 ----- 0.516 -3.744 ----- 0.843 RESID 48 (H): 2.489 ----- -2.741 -1.202 ----- 0.301 RESID 49 (E): -1.351 ----- -3.422 2.768 ----- 0.489 RESID 50 (F): -14.997 ----- 0.259 -5.910 ----- -0.708 RESID 51 (G): 11.683 ----- -6.054 ----- ----- 1.845 RESID 52 (D): -6.282 ----- ----- -5.578 ----- -2.428 RESID 53 (N): 11.781 ----- ----- -4.958 ----- 1.416 RESID 54 (T): ----- ----- -5.041 ----- ----- ----- RESID 55 (A): 6.303 ----- -1.566 -5.618 ----- 0.439 RESID 56 (G): 2.217 ----- -0.950 -3.217 ----- -0.317 RESID 57 (C): -4.742 ----- 0.115 -7.535 ----- 0.465 RESID 58 (T): -0.589 ----- ----- -7.443 ----- 0.141 RESID 59 (S): ----- ----- -5.202 -5.596 ----- ----- RESID 60 (A): -3.154 ----- ----- -2.643 ----- -1.013 RESID 61 (G): -7.617 ----- ----- -4.977 ----- -0.042 RESID 62 (P): ----- ----- -3.440 ----- ----- ----- RESID 63 (H): -5.692 ----- ----- -2.656 ----- -0.392 RESID 64 (F): ----- ----- -2.534 ----- ----- ----- RESID 65 (N): 11.921 ----- ----- -2.934 ----- 0.967 RESID 67 (L): 3.422 ----- -3.926 -3.989 ----- -0.565 RESID 68 (S): -3.246 ----- ----- -2.811 ----- -0.440 RESID 69 (R): -2.208 ----- -2.823 -5.332 ----- 0.493 RESID 70 (K): -4.234 ----- -5.873 -4.600 ----- 0.452 RESID 71 (H): -5.244 ----- -3.432 -4.122 ----- -1.455 RESID 72 (G): 4.250 ----- -4.055 -3.667 ----- -1.130 RESID 73 (G): -5.973 ----- ----- -3.133 ----- 1.015 RESID 74 (P): ----- ----- -1.227 ----- ----- ----- RESID 75 (K): 2.545 ----- -1.952 -3.123 ----- 0.684 RESID 76 (D): -0.465 ----- -2.810 -2.807 ----- 0.110 RESID 77 (E): 5.186 ----- -1.283 -1.882 ----- -0.167 RESID 78 (E): -1.892 ----- -9.655 -4.786 ----- -1.309 RESID 79 (R): 1.788 ----- -2.823 -4.690 ----- -2.368 RESID 80 (H): 7.520 ----- ----- -5.919 ----- 0.598 RESID 81 (V): ----- ----- -1.157 ----- ----- ----- RESID 82 (G): -10.642 ----- -3.056 -2.946 ----- 0.905 RESID 83 (D): -0.932 ----- -5.818 0.103 ----- -1.143 RESID 84 (L): -2.749 ----- -1.868 -4.169 ----- -0.263 RESID 85 (G): -4.666 ----- -4.149 -1.846 ----- 0.264 RESID 86 (N): -0.552 ----- -0.166 -2.330 ----- -0.495 RESID 87 (V): -7.785 ----- -3.037 -6.053 ----- 0.585 RESID 88 (T): -3.676 ----- -2.451 -3.282 ----- 0.311 RESID 89 (A): -0.736 ----- -1.768 -3.514 ----- 1.311 RESID 90 (D): 1.798 ----- -4.297 -4.456 ----- -0.044 RESID 91 (K): -8.325 ----- -3.092 -3.559 ----- -0.368 RESID 92 (D): 1.669 ----- -3.075 -2.603 ----- 0.363 RESID 93 (G): 1.969 ----- -2.992 -1.766 ----- -0.072 RESID 94 (V): -3.756 ----- -0.587 -3.192 ----- 0.168 RESID 95 (A): 0.988 ----- -3.748 -2.765 ----- 0.884 RESID 96 (D): -0.888 ----- -3.578 ----- ----- 0.283 RESID 97 (V): -2.843 ----- -1.097 -3.703 ----- 0.006 RESID 98 (S): 1.070 ----- -3.636 -2.807 ----- 0.608 RESID 99 (I): 0.307 ----- -3.016 -2.940 ----- 1.359 RESID 100 (E): -5.317 ----- -2.488 -3.482 ----- 0.077 RESID 101 (D): 5.882 ----- -3.680 -1.360 ----- 1.193 RESID 102 (S): 3.638 ----- -4.089 -3.576 ----- 0.422 RESID 103 (V): 6.148 ----- ----- -0.615 ----- 0.149 RESID 104 (I): ----- ----- -5.583 0.733 ----- ----- RESID 105 (S): -11.375 ----- -4.262 -5.983 ----- -1.239 RESID 106 (L): -5.099 ----- ----- ----- ----- 0.210 RESID 107 (S): ----- ----- -2.947 -3.522 ----- ----- RESID 108 (G): -2.715 ----- -0.388 -3.680 ----- 1.261 RESID 109 (D): -0.276 ----- -4.657 ----- ----- 0.131 RESID 110 (H): 1.009 ----- ----- ----- ----- 1.182 RESID 111 (S): -4.190 ----- ----- -4.906 ----- -0.295 RESID 112 (I): -2.788 ----- -3.646 -4.290 ----- -0.286 RESID 113 (I): 6.514 ----- -2.694 -1.879 ----- 0.192 RESID 114 (G): 1.364 ----- -3.941 -3.550 ----- 1.163 RESID 115 (R): -3.274 ----- -3.850 -1.899 ----- 0.014 RESID 116 (T): -4.161 ----- -4.489 -1.191 ----- -1.804 RESID 117 (L): -1.242 ----- -4.183 -4.479 ----- 0.009 RESID 118 (V): -2.328 ----- -4.456 -3.502 ----- 1.056 RESID 119 (V): -6.163 ----- -2.954 -2.938 ----- 0.039 RESID 120 (H): 3.813 ----- -1.284 -1.349 ----- 0.458 RESID 121 (E): -0.019 ----- -3.646 -1.206 ----- 1.152 RESID 122 (K): -7.137 ----- -2.907 -4.659 ----- 0.466 RESID 123 (A): -3.739 ----- -3.875 -2.015 ----- -0.671 RESID 124 (D): -4.885 ----- -1.795 -6.712 ----- 1.468 RESID 125 (D): 12.917 ----- -0.926 -3.643 ----- 2.353 RESID 126 (L): -1.664 ----- -3.228 ----- ----- 2.553 RESID 127 (G): -3.554 ----- ----- -2.587 ----- 0.171 RESID 128 (K): -3.220 ----- ----- -3.355 ----- -1.397 RESID 129 (G): 1.491 ----- -2.901 -3.023 ----- 1.199 RESID 130 (G): -0.471 ----- -3.316 -2.349 ----- 1.015 RESID 131 (N): -7.724 ----- -3.465 ----- ----- -1.030 RESID 132 (E): -0.735 ----- -7.011 ----- ----- 0.064 RESID 133 (E): 1.355 ----- -2.344 ----- ----- 0.245 RESID 134 (S): 1.155 ----- ----- -1.887 ----- -0.126 RESID 135 (T): -14.047 ----- -2.224 -5.762 ----- -0.996 RESID 136 (K): 1.263 ----- ----- ----- ----- 0.139 RESID 137 (T): -5.668 ----- ----- ----- ----- 1.068 RESID 138 (G): 1.070 ----- ----- -2.755 ----- 0.101 RESID 139 (N): -13.904 ----- ----- ----- ----- -0.610 RESID 140 (A): -12.430 ----- -3.039 ----- ----- -1.780 RESID 141 (G): -4.137 ----- -2.221 ----- ----- -0.454 RESID 142 (S): -1.661 ----- -4.695 ----- ----- 0.870 RESID 143 (R): 6.726 ----- -4.735 ----- ----- 1.030 RESID 144 (L): 1.258 ----- -2.082 -2.898 ----- 0.256 RESID 145 (A): -3.761 ----- -2.945 -3.955 ----- -0.157 RESID 146 (C): -9.758 ----- -3.905 -6.919 ----- 0.684 RESID 147 (G): -3.475 ----- -3.943 -2.228 ----- -0.298 RESID 148 (V): -1.305 ----- -3.129 -2.619 ----- 0.463 RESID 149 (I): -3.113 ----- -2.492 -1.787 ----- -0.188 RESID 150 (G): 1.307 ----- -2.167 -4.098 ----- 1.068 RESID 151 (I): -1.387 ----- -2.266 -0.732 ----- 0.510 RESID 152 (A): -1.996 ----- ----- -4.535 ----- 0.064 DATA CS_STAT_INFO N RMS: 5.086 ppm Count: 136 Average Difference: 1.349 +/- 4.922 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.468 ppm Count: 120 Average Difference: 3.117 +/- 1.526 ppm DATA CS_STAT_INFO CA RMS: 3.707 ppm Count: 125 Average Difference: 3.254 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.842 ppm Count: 136 Average Difference: -0.231 +/- 0.813 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.037 -3.898 RESID 3 (K): N 123.998 123.998 117.481 6.517 RESID 3 (K): C 171.607 171.607 173.906 -2.299 RESID 3 (K): CA 51.178 51.178 54.387 -3.209 RESID 3 (K): H 8.666 8.666 7.453 1.213 RESID 4 (A): N 123.295 123.295 121.801 1.494 RESID 4 (A): C 172.145 172.145 175.274 -3.129 RESID 4 (A): CA 47.504 47.504 51.142 -3.638 RESID 4 (A): H 9.116 9.116 8.285 0.831 RESID 5 (V): N 121.466 121.466 120.280 1.186 RESID 5 (V): C 167.836 167.836 173.928 -6.092 RESID 5 (V): CA 56.875 56.875 61.457 -4.582 RESID 5 (V): H 9.545 9.545 9.018 0.527 RESID 6 (A): N 125.984 125.984 130.507 -4.523 RESID 6 (A): C 171.607 171.607 175.452 -3.845 RESID 6 (A): CA 47.471 47.471 50.321 -2.850 RESID 6 (A): H 9.177 9.177 8.494 0.683 RESID 7 (V): N 123.600 123.600 123.549 0.051 RESID 7 (V): C 172.244 172.244 175.205 -2.961 RESID 7 (V): CA 58.476 58.476 61.326 -2.850 RESID 7 (V): H 9.116 9.116 7.995 1.121 RESID 8 (L): N 126.455 126.455 129.946 -3.491 RESID 8 (L): C 172.557 172.557 175.853 -3.296 RESID 8 (L): CA 51.052 51.052 54.326 -3.274 RESID 8 (L): H 8.916 8.916 8.521 0.395 RESID 9 (K): N 120.820 120.820 121.866 -1.046 RESID 9 (K): C 172.509 172.509 175.200 -2.691 RESID 9 (K): CA 51.897 51.897 55.525 -3.628 RESID 9 (K): H 8.315 8.315 8.539 -0.224 RESID 10 (G): N 111.249 111.249 111.422 -0.173 RESID 10 (G): C 169.847 169.847 173.195 -3.348 RESID 10 (G): CA 42.275 42.275 45.108 -2.833 RESID 10 (G): H 8.968 8.968 7.882 1.086 RESID 11 (D): N 120.904 120.904 120.364 0.540 RESID 11 (D): C 173.132 173.132 177.033 -3.901 RESID 11 (D): CA 51.317 51.317 55.313 -3.996 RESID 11 (D): H 8.745 8.745 8.104 0.640 RESID 12 (G): N 109.862 109.862 107.927 1.935 RESID 12 (G): CA 41.200 41.200 43.335 -2.135 RESID 12 (G): H 7.985 7.985 7.659 0.326 RESID 13 (P): C 173.640 173.640 175.855 -2.215 RESID 14 (V): N 120.414 120.414 118.878 1.536 RESID 14 (V): C 172.804 172.804 174.900 -2.096 RESID 14 (V): CA 59.884 59.884 59.259 0.625 RESID 14 (V): H 7.476 7.476 7.988 -0.512 RESID 15 (Q): N 122.664 122.664 125.973 -3.309 RESID 15 (Q): C 171.168 171.168 175.531 -4.363 RESID 15 (Q): CA 50.679 50.679 54.956 -4.277 RESID 15 (Q): H 7.938 7.938 8.742 -0.804 RESID 16 (G): N 107.018 107.018 109.891 -2.873 RESID 16 (G): C 167.726 167.726 171.652 -3.926 RESID 16 (G): CA 43.625 43.625 45.256 -1.631 RESID 16 (G): H 8.288 8.288 8.178 0.110 RESID 17 (I): N 120.248 120.248 115.891 4.357 RESID 17 (I): C 171.194 171.194 174.084 -2.890 RESID 17 (I): CA 58.497 58.497 59.035 -0.538 RESID 17 (I): H 7.948 7.948 7.697 0.251 RESID 18 (I): N 125.851 125.851 123.459 2.392 RESID 18 (I): C 168.889 168.889 175.056 -6.167 RESID 18 (I): CA 53.431 53.431 58.555 -5.124 RESID 18 (I): H 8.725 8.725 8.345 0.380 RESID 19 (N): N 123.256 123.256 123.980 -0.724 RESID 19 (N): C 168.903 168.903 173.466 -4.563 RESID 19 (N): CA 49.088 49.088 51.954 -2.866 RESID 19 (N): H 8.727 8.727 8.459 0.268 RESID 20 (F): N 113.849 113.849 119.957 -6.108 RESID 20 (F): C 173.219 173.219 174.598 -1.379 RESID 20 (F): CA 52.058 52.058 57.348 -5.290 RESID 20 (F): H 8.399 8.399 8.847 -0.448 RESID 21 (E): N 121.454 121.454 123.434 -1.980 RESID 21 (E): C 170.280 170.280 175.891 -5.611 RESID 21 (E): CA 53.044 53.044 54.156 -1.112 RESID 21 (E): H 9.526 9.526 8.684 0.842 RESID 22 (Q): N 130.340 130.340 125.305 5.035 RESID 22 (Q): CA 51.180 51.180 55.201 -4.021 RESID 22 (Q): H 9.305 9.305 8.845 0.460 RESID 23 (K): N 128.657 128.657 127.815 0.842 RESID 23 (K): CA 57.241 57.241 55.559 1.682 RESID 23 (K): H 9.088 9.088 8.230 0.858 RESID 24 (E): CA 51.392 51.392 58.624 -7.232 RESID 25 (S): CA 58.078 58.078 58.943 -0.865 RESID 27 (G): N 108.125 108.125 110.735 -2.610 RESID 27 (G): CA 42.925 42.925 44.706 -1.781 RESID 27 (G): H 8.032 8.032 8.211 -0.179 RESID 28 (P): C 173.128 173.128 176.285 -3.157 RESID 29 (V): N 121.267 121.267 119.491 1.776 RESID 29 (V): C 172.198 172.198 175.806 -3.608 RESID 29 (V): CA 57.720 57.720 60.620 -2.900 RESID 29 (V): H 9.089 9.089 8.157 0.932 RESID 30 (K): N 127.589 127.589 126.704 0.885 RESID 30 (K): C 172.098 172.098 175.124 -3.026 RESID 30 (K): CA 52.642 52.642 55.417 -2.775 RESID 30 (K): H 9.200 9.200 8.655 0.545 RESID 31 (V): N 126.037 126.037 124.036 2.001 RESID 31 (V): C 172.244 172.244 174.274 -2.030 RESID 31 (V): CA 57.139 57.139 60.695 -3.556 RESID 31 (V): H 9.282 9.282 8.281 1.001 RESID 32 (W): N 125.414 125.414 129.851 -4.437 RESID 32 (W): C 170.156 170.156 174.161 -4.005 RESID 32 (W): CA 53.137 53.137 56.031 -2.893 RESID 32 (W): H 8.983 8.983 8.186 0.797 RESID 33 (G): N 107.848 107.848 112.808 -4.960 RESID 33 (G): C 168.400 168.400 170.876 -2.476 RESID 33 (G): CA 41.567 41.567 44.688 -3.121 RESID 33 (G): H 8.360 8.360 8.461 -0.101 RESID 34 (S): N 114.377 114.377 117.763 -3.386 RESID 34 (S): C 169.618 169.618 174.018 -4.400 RESID 34 (S): CA 53.875 53.875 54.676 -0.801 RESID 34 (S): H 7.838 7.838 7.633 0.205 RESID 35 (I): N 123.149 123.149 121.933 1.216 RESID 35 (I): C 169.713 169.713 173.987 -4.274 RESID 35 (I): CA 56.769 56.769 59.093 -2.324 RESID 35 (I): H 8.496 8.496 8.458 0.038 RESID 36 (K): N 123.803 123.803 127.542 -3.739 RESID 36 (K): C 172.260 172.260 175.842 -3.582 RESID 36 (K): CA 51.150 51.150 54.871 -3.721 RESID 36 (K): H 9.091 9.091 8.741 0.350 RESID 37 (G): N 105.495 105.495 112.874 -7.379 RESID 37 (G): C 171.641 171.641 173.249 -1.608 RESID 37 (G): CA 42.361 42.361 43.422 -1.061 RESID 37 (G): H 8.237 8.237 7.994 0.243 RESID 38 (L): N 120.966 120.966 120.039 0.927 RESID 38 (L): C 174.112 174.112 177.615 -3.503 RESID 38 (L): CA 50.471 50.471 55.509 -5.038 RESID 38 (L): H 8.156 8.156 8.532 -0.376 RESID 39 (T): N 110.363 110.363 114.293 -3.930 RESID 39 (T): C 173.102 173.102 174.483 -1.381 RESID 39 (T): CA 58.194 58.194 63.622 -5.428 RESID 39 (T): H 8.660 8.660 8.270 0.390 RESID 40 (E): N 125.818 125.818 129.061 -3.243 RESID 40 (E): C 173.134 173.134 175.963 -2.829 RESID 40 (E): CA 54.356 54.356 54.227 0.129 RESID 40 (E): H 8.804 8.804 8.061 0.743 RESID 41 (G): N 113.875 113.875 108.291 5.584 RESID 41 (G): C 170.046 170.046 173.283 -3.237 RESID 41 (G): CA 40.054 40.054 46.333 -6.279 RESID 41 (G): H 8.763 8.763 8.155 0.608 RESID 42 (L): N 120.137 120.137 111.998 8.139 RESID 42 (L): C 174.218 174.218 174.718 -0.500 RESID 42 (L): CA 52.155 52.155 54.861 -2.707 RESID 42 (L): H 8.313 8.313 8.034 0.279 RESID 43 (H): N 114.385 114.385 117.958 -3.573 RESID 43 (H): C 171.504 171.504 174.863 -3.359 RESID 43 (H): CA 50.985 50.985 54.821 -3.836 RESID 43 (H): H 8.712 8.712 7.793 0.919 RESID 44 (G): N 108.872 108.872 111.282 -2.410 RESID 44 (G): C 168.656 168.656 171.462 -2.806 RESID 44 (G): CA 44.195 44.195 45.710 -1.515 RESID 44 (G): H 8.875 8.875 8.469 0.406 RESID 45 (F): N 126.439 126.439 114.808 11.631 RESID 45 (F): CA 53.098 53.098 55.964 -2.866 RESID 45 (F): H 8.111 8.111 8.283 -0.172 RESID 46 (H): N 115.353 115.353 118.080 -2.727 RESID 46 (H): C 172.415 172.415 174.533 -2.118 RESID 46 (H): CA 49.206 49.206 54.434 -5.228 RESID 46 (H): H 8.107 8.107 8.329 -0.222 RESID 47 (V): N 120.548 120.548 119.050 1.498 RESID 47 (V): C 173.900 173.900 174.338 -0.438 RESID 47 (V): CA 58.792 58.792 62.317 -3.525 RESID 47 (V): H 9.366 9.366 8.767 0.599 RESID 48 (H): N 129.236 129.236 124.050 5.186 RESID 48 (H): C 171.084 171.084 173.454 -2.370 RESID 48 (H): CA 52.756 52.756 53.603 -0.847 RESID 48 (H): H 10.210 10.210 8.303 1.907 RESID 49 (E): N 118.119 118.119 125.704 -7.585 RESID 49 (E): C 171.635 171.635 175.235 -3.600 RESID 49 (E): CA 57.759 57.759 54.243 3.516 RESID 49 (E): H 8.492 8.492 8.083 0.409 RESID 50 (F): N 110.329 110.329 122.893 -12.564 RESID 50 (F): C 175.252 175.252 175.546 -0.294 RESID 50 (F): CA 52.900 52.900 58.420 -5.521 RESID 50 (F): H 8.580 8.580 8.478 0.102 RESID 51 (G): N 119.251 119.251 114.076 5.175 RESID 51 (G): C 168.248 168.248 173.490 -5.242 RESID 51 (G): H 10.208 10.208 8.250 1.958 RESID 52 (D): N 114.958 114.958 124.875 -9.917 RESID 52 (D): CA 48.891 48.891 54.583 -5.692 RESID 52 (D): H 5.834 5.834 8.264 -2.430 RESID 53 (N): N 128.224 128.224 119.018 9.206 RESID 53 (N): CA 48.233 48.233 51.551 -3.318 RESID 53 (N): H 9.360 9.360 8.002 1.358 RESID 54 (T): C 168.656 168.656 174.878 -6.222 RESID 55 (A): N 126.661 126.661 118.290 8.371 RESID 55 (A): C 174.185 174.185 175.978 -1.793 RESID 55 (A): CA 46.155 46.155 51.159 -5.004 RESID 55 (A): H 8.390 8.390 7.815 0.575 RESID 56 (G): N 107.903 107.903 107.755 0.148 RESID 56 (G): C 171.578 171.578 173.255 -1.677 RESID 56 (G): CA 42.580 42.580 44.622 -2.042 RESID 56 (G): H 7.282 7.282 7.434 -0.152 RESID 57 (C): N 117.952 117.952 124.216 -6.264 RESID 57 (C): C 175.209 175.209 175.386 -0.177 RESID 57 (C): CA 49.088 49.088 56.362 -7.274 RESID 57 (C): H 8.900 8.900 8.232 0.668 RESID 58 (T): N 119.852 119.852 117.602 2.250 RESID 58 (T): CA 58.239 58.239 64.392 -6.154 RESID 58 (T): H 8.505 8.505 7.803 0.702 RESID 59 (S): C 170.763 170.763 174.783 -4.020 RESID 59 (S): CA 55.609 55.609 60.946 -5.337 RESID 60 (A): N 119.753 119.753 121.321 -1.568 RESID 60 (A): CA 49.940 49.940 52.648 -2.708 RESID 60 (A): H 6.898 6.898 8.055 -1.157 RESID 61 (G): N 101.351 101.351 108.317 -6.966 RESID 61 (G): CA 42.805 42.805 46.672 -3.867 RESID 61 (G): H 7.730 7.730 7.870 -0.140 RESID 62 (P): C 172.276 172.276 175.876 -3.600 RESID 63 (H): N 115.023 115.023 116.544 -1.521 RESID 63 (H): CA 52.119 52.119 57.070 -4.951 RESID 63 (H): H 7.474 7.474 8.157 -0.683 RESID 64 (F): C 171.731 171.731 175.128 -3.397 RESID 65 (N): N 126.978 126.978 121.100 5.878 RESID 65 (N): CA 47.753 47.753 51.850 -4.097 RESID 65 (N): H 9.426 9.426 8.868 0.558 RESID 67 (L): N 117.937 117.937 118.697 -0.760 RESID 67 (L): C 172.580 172.580 176.880 -4.300 RESID 67 (L): CA 50.911 50.911 54.367 -3.456 RESID 67 (L): H 7.720 7.720 7.942 -0.222 RESID 68 (S): N 110.842 110.842 114.837 -3.995 RESID 68 (S): CA 55.953 55.953 59.018 -3.065 RESID 68 (S): H 7.428 7.428 7.458 -0.030 RESID 69 (R): N 120.782 120.782 119.858 0.924 RESID 69 (R): C 173.381 173.381 176.012 -2.631 RESID 69 (R): CA 50.543 50.543 55.919 -5.376 RESID 69 (R): H 8.508 8.508 8.161 0.347 RESID 70 (K): N 118.055 118.055 117.687 0.368 RESID 70 (K): C 169.994 169.994 175.475 -5.481 RESID 70 (K): CA 52.596 52.596 58.561 -5.965 RESID 70 (K): H 8.745 8.745 7.765 0.980 RESID 71 (H): N 111.871 111.871 115.410 -3.539 RESID 71 (H): C 171.534 171.534 175.804 -4.270 RESID 71 (H): CA 52.549 52.549 58.014 -5.465 RESID 71 (H): H 7.152 7.152 8.253 -1.101 RESID 72 (G): N 112.910 112.910 106.559 6.351 RESID 72 (G): C 168.634 168.634 173.652 -5.018 RESID 72 (G): CA 41.274 41.274 44.764 -3.490 RESID 72 (G): H 7.209 7.209 8.172 -0.963 RESID 73 (G): N 105.207 105.207 107.217 -2.010 RESID 73 (G): CA 41.221 41.221 42.843 -1.622 RESID 73 (G): H 8.789 8.789 7.982 0.807 RESID 74 (P): C 175.753 175.753 176.933 -1.180 RESID 75 (K): N 114.868 114.868 115.502 -0.634 RESID 75 (K): C 173.640 173.640 175.525 -1.885 RESID 75 (K): CA 51.103 51.103 55.844 -4.741 RESID 75 (K): H 8.651 8.651 7.946 0.705 RESID 76 (D): N 120.414 120.414 118.220 2.194 RESID 76 (D): C 172.557 172.557 174.564 -2.007 RESID 76 (D): CA 51.309 51.309 55.394 -4.085 RESID 76 (D): H 7.461 7.461 7.760 -0.299 RESID 77 (E): N 120.820 120.820 118.368 2.452 RESID 77 (E): C 174.101 174.101 176.181 -2.080 RESID 77 (E): CA 55.513 55.513 56.714 -1.201 RESID 77 (E): H 8.315 8.315 8.369 -0.054 RESID 78 (E): N 119.251 119.251 120.122 -0.871 RESID 78 (E): C 168.285 168.285 175.297 -7.012 RESID 78 (E): CA 52.078 52.078 56.325 -4.247 RESID 78 (E): H 8.109 8.109 8.076 0.033 RESID 79 (R): N 118.991 118.991 124.003 -5.012 RESID 79 (R): C 172.123 172.123 175.183 -3.060 RESID 79 (R): CA 51.074 51.074 55.240 -4.166 RESID 79 (R): H 6.999 6.999 8.534 -1.535 RESID 80 (H): N 118.000 118.000 119.590 -1.590 RESID 80 (H): CA 49.953 49.953 57.794 -7.841 RESID 80 (H): H 8.355 8.355 9.102 -0.747 RESID 81 (V): C 173.460 173.460 177.132 -3.672 RESID 82 (G): N 97.322 97.322 106.970 -9.648 RESID 82 (G): C 170.370 170.370 173.777 -3.407 RESID 82 (G): CA 42.688 42.688 45.777 -3.089 RESID 82 (G): H 8.487 8.487 7.614 0.873 RESID 83 (D): N 120.890 120.890 125.342 -4.452 RESID 83 (D): C 168.737 168.737 174.663 -5.926 RESID 83 (D): CA 52.918 52.918 54.724 -1.806 RESID 83 (D): H 7.127 7.127 8.000 -0.873 RESID 84 (L): N 120.154 120.154 119.557 0.597 RESID 84 (L): C 173.212 173.212 174.617 -1.405 RESID 84 (L): CA 50.433 50.433 53.951 -3.518 RESID 84 (L): H 7.128 7.128 7.569 -0.441 RESID 85 (G): N 106.867 106.867 105.689 1.178 RESID 85 (G): C 167.654 167.654 172.145 -4.491 RESID 85 (G): CA 43.011 43.011 45.058 -2.047 RESID 85 (G): H 8.260 8.260 7.647 0.613 RESID 86 (N): N 117.454 117.454 118.379 -0.925 RESID 86 (N): C 173.942 173.942 175.080 -1.138 RESID 86 (N): CA 49.266 49.266 52.117 -2.851 RESID 86 (N): H 8.041 8.041 8.413 -0.372 RESID 87 (V): N 113.370 113.370 125.610 -12.240 RESID 87 (V): C 171.526 171.526 175.071 -3.545 RESID 87 (V): CA 55.708 55.708 61.744 -6.036 RESID 87 (V): H 8.960 8.960 7.814 1.146 RESID 88 (T): N 117.939 117.939 122.495 -4.556 RESID 88 (T): C 170.367 170.367 172.667 -2.300 RESID 88 (T): CA 58.694 58.694 62.370 -3.675 RESID 88 (T): H 8.681 8.681 8.525 0.156 RESID 89 (A): N 128.674 128.674 130.138 -1.464 RESID 89 (A): C 174.480 174.480 175.671 -1.191 RESID 89 (A): CA 46.369 46.369 50.180 -3.811 RESID 89 (A): H 9.377 9.377 7.952 1.425 RESID 90 (D): N 124.235 124.235 123.439 0.796 RESID 90 (D): C 173.825 173.825 177.086 -3.261 RESID 90 (D): CA 49.347 49.347 54.422 -5.075 RESID 90 (D): H 8.455 8.455 8.740 -0.285 RESID 91 (K): N 114.942 114.942 119.984 -5.042 RESID 91 (K): C 174.101 174.101 176.739 -2.638 RESID 91 (K): CA 55.279 55.279 59.348 -4.069 RESID 91 (K): H 8.231 8.231 8.504 -0.273 RESID 92 (D): N 119.251 119.251 114.032 5.219 RESID 92 (D): C 173.020 173.020 175.136 -2.116 RESID 92 (D): CA 51.127 51.127 53.689 -2.562 RESID 92 (D): H 8.109 8.109 8.325 -0.216 RESID 93 (G): N 110.868 110.868 107.265 3.603 RESID 93 (G): C 169.706 169.706 173.241 -3.535 RESID 93 (G): CA 43.763 43.763 45.385 -1.622 RESID 93 (G): H 8.405 8.405 8.308 0.097 RESID 94 (V): N 118.755 118.755 121.687 -2.932 RESID 94 (V): C 173.510 173.510 174.149 -0.639 RESID 94 (V): CA 58.185 58.185 61.703 -3.518 RESID 94 (V): H 7.814 7.814 7.893 -0.079 RESID 95 (A): N 131.313 131.313 130.431 0.882 RESID 95 (A): C 171.635 171.635 175.571 -3.936 RESID 95 (A): CA 46.914 46.914 49.984 -3.070 RESID 95 (A): H 9.763 9.763 8.695 1.068 RESID 96 (D): N 125.170 125.170 125.663 -0.493 RESID 96 (D): C 172.336 172.336 175.744 -3.408 RESID 96 (D): H 8.515 8.515 8.730 -0.215 RESID 97 (V): N 125.879 125.879 129.222 -3.343 RESID 97 (V): C 173.488 173.488 174.422 -0.934 RESID 97 (V): CA 58.243 58.243 61.572 -3.329 RESID 97 (V): H 8.703 8.703 8.791 -0.088 RESID 98 (S): N 123.017 123.017 122.851 0.166 RESID 98 (S): C 169.715 169.715 173.518 -3.803 RESID 98 (S): CA 55.068 55.068 57.468 -2.400 RESID 98 (S): H 8.784 8.784 8.577 0.207 RESID 99 (I): N 125.807 125.807 120.975 4.832 RESID 99 (I): C 171.321 171.321 173.654 -2.333 RESID 99 (I): CA 57.155 57.155 59.611 -2.455 RESID 99 (I): H 9.411 9.411 7.774 1.637 RESID 100 (E): N 124.068 124.068 120.719 3.349 RESID 100 (E): C 172.098 172.098 174.319 -2.221 RESID 100 (E): CA 52.290 52.290 56.041 -3.751 RESID 100 (E): H 8.652 8.652 8.535 0.117 RESID 101 (D): N 126.109 126.109 123.283 2.826 RESID 101 (D): C 171.144 171.144 175.195 -4.051 RESID 101 (D): CA 51.419 51.419 53.300 -1.881 RESID 101 (D): H 9.317 9.317 7.996 1.321 RESID 102 (S): N 118.470 118.470 117.350 1.120 RESID 102 (S): C 171.596 171.596 174.833 -3.237 RESID 102 (S): CA 55.245 55.245 59.704 -4.459 RESID 102 (S): H 8.933 8.933 8.641 0.292 RESID 103 (V): N 123.179 123.179 121.686 1.493 RESID 103 (V): CA 61.450 61.450 61.938 -0.487 RESID 103 (V): H 8.148 8.148 8.108 0.040 RESID 104 (I): C 169.576 169.576 176.223 -6.647 RESID 104 (I): CA 60.194 60.194 62.875 -2.681 RESID 105 (S): N 107.618 107.618 116.136 -8.518 RESID 105 (S): C 170.046 170.046 173.698 -3.652 RESID 105 (S): CA 52.550 52.550 58.791 -6.241 RESID 105 (S): H 6.988 6.988 7.757 -0.769 RESID 106 (L): N 120.137 120.137 120.017 0.120 RESID 106 (L): H 8.313 8.313 8.194 0.119 RESID 107 (S): C 170.701 170.701 174.444 -3.743 RESID 107 (S): CA 54.540 54.540 58.755 -4.215 RESID 108 (G): N 107.603 107.603 113.822 -6.219 RESID 108 (G): C 173.128 173.128 174.193 -1.065 RESID 108 (G): CA 41.287 41.287 45.205 -3.918 RESID 108 (G): H 8.717 8.717 8.038 0.679 RESID 109 (D): N 120.664 120.664 124.855 -4.191 RESID 109 (D): C 171.904 171.904 176.446 -4.542 RESID 109 (D): H 9.019 9.019 9.108 -0.089 RESID 110 (H): N 116.324 116.324 117.194 -0.870 RESID 110 (H): H 9.283 9.283 8.674 0.609 RESID 111 (S): N 110.225 110.225 115.515 -5.290 RESID 111 (S): CA 54.681 54.681 57.535 -2.854 RESID 111 (S): H 7.156 7.156 8.366 -1.210 RESID 112 (I): N 117.053 117.053 125.026 -7.973 RESID 112 (I): C 171.419 171.419 176.097 -4.678 RESID 112 (I): CA 57.239 57.239 61.962 -4.723 RESID 112 (I): H 7.837 7.837 8.647 -0.810 RESID 113 (I): N 121.032 121.032 117.038 3.994 RESID 113 (I): C 173.604 173.604 177.218 -3.614 RESID 113 (I): CA 58.318 58.318 60.575 -2.257 RESID 113 (I): H 7.592 7.592 7.566 0.026 RESID 114 (G): N 112.661 112.661 112.985 -0.324 RESID 114 (G): C 169.739 169.739 174.235 -4.496 RESID 114 (G): CA 41.910 41.910 45.692 -3.782 RESID 114 (G): H 9.575 9.575 8.423 1.152 RESID 115 (R): N 118.398 118.398 122.085 -3.687 RESID 115 (R): C 171.079 171.079 175.053 -3.974 RESID 115 (R): CA 51.663 51.663 53.906 -2.243 RESID 115 (R): H 7.464 7.464 7.666 -0.202 RESID 116 (T): N 112.218 112.218 121.056 -8.838 RESID 116 (T): C 169.821 169.821 174.676 -4.855 RESID 116 (T): CA 59.633 59.633 61.940 -2.307 RESID 116 (T): H 6.677 6.677 8.571 -1.894 RESID 117 (L): N 129.477 129.477 125.771 3.706 RESID 117 (L): C 171.126 171.126 175.081 -3.955 RESID 117 (L): CA 50.415 50.415 53.869 -3.454 RESID 117 (L): H 8.799 8.799 9.042 -0.243 RESID 118 (V): N 125.091 125.091 123.151 1.940 RESID 118 (V): C 170.267 170.267 174.759 -4.492 RESID 118 (V): CA 58.139 58.139 59.929 -1.790 RESID 118 (V): H 8.906 8.906 8.346 0.560 RESID 119 (V): N 120.716 120.716 122.896 -2.180 RESID 119 (V): C 171.175 171.175 173.731 -2.556 RESID 119 (V): CA 55.271 55.271 60.401 -5.130 RESID 119 (V): H 7.982 7.982 7.742 0.240 RESID 120 (H): N 125.052 125.052 123.560 1.492 RESID 120 (H): C 172.599 172.599 174.258 -1.659 RESID 120 (H): CA 53.394 53.394 55.642 -2.248 RESID 120 (H): H 8.935 8.935 8.693 0.242 RESID 121 (E): N 121.453 121.453 124.894 -3.441 RESID 121 (E): C 172.304 172.304 175.464 -3.160 RESID 121 (E): CA 56.090 56.090 56.852 -0.762 RESID 121 (E): H 9.178 9.178 8.521 0.657 RESID 122 (K): N 115.248 115.248 122.000 -6.752 RESID 122 (K): C 171.523 171.523 174.287 -2.764 RESID 122 (K): CA 50.619 50.619 54.920 -4.301 RESID 122 (K): H 8.478 8.478 8.032 0.446 RESID 123 (A): N 120.866 120.866 127.177 -6.311 RESID 123 (A): C 173.219 173.219 176.613 -3.394 RESID 123 (A): CA 48.850 48.850 52.705 -3.855 RESID 123 (A): H 7.796 7.796 8.662 -0.866 RESID 124 (D): N 121.799 121.799 125.558 -3.759 RESID 124 (D): C 174.458 174.458 175.597 -1.139 RESID 124 (D): CA 49.408 49.408 53.897 -4.489 RESID 124 (D): H 10.165 10.165 8.164 2.001 RESID 125 (D): N 129.369 129.369 126.391 2.978 RESID 125 (D): C 175.231 175.231 177.506 -2.275 RESID 125 (D): CA 50.939 50.939 52.907 -1.968 RESID 125 (D): H 10.055 10.055 7.876 2.179 RESID 126 (L): N 117.190 117.190 122.303 -5.113 RESID 126 (L): C 173.964 173.964 177.967 -4.003 RESID 126 (L): H 10.483 10.483 8.575 1.908 RESID 127 (G): N 103.809 103.809 106.448 -2.639 RESID 127 (G): CA 42.878 42.878 46.601 -3.723 RESID 127 (G): H 8.637 8.637 8.644 -0.007 RESID 128 (K): N 118.290 118.290 120.234 -1.944 RESID 128 (K): CA 51.740 51.740 55.183 -3.443 RESID 128 (K): H 7.158 7.158 7.847 -0.689 RESID 129 (G): N 108.507 108.507 108.636 -0.129 RESID 129 (G): C 171.524 171.524 174.982 -3.458 RESID 129 (G): CA 42.113 42.113 46.926 -4.814 RESID 129 (G): H 8.913 8.913 8.698 0.215 RESID 130 (G): N 108.537 108.537 107.885 0.652 RESID 130 (G): C 169.994 169.994 173.006 -3.012 RESID 130 (G): CA 42.419 42.419 44.799 -2.380 RESID 130 (G): H 8.723 8.723 8.214 0.509 RESID 131 (N): N 111.951 111.951 116.982 -5.031 RESID 131 (N): C 172.236 172.236 174.230 -1.994 RESID 131 (N): H 7.152 7.152 7.852 -0.700 RESID 132 (E): N 120.461 120.461 120.135 0.326 RESID 132 (E): C 171.084 171.084 177.161 -6.077 RESID 132 (E): H 8.935 8.935 8.894 0.041 RESID 133 (E): N 120.137 120.137 118.063 2.074 RESID 133 (E): C 176.239 176.239 178.511 -2.272 RESID 133 (E): H 8.775 8.775 8.564 0.211 RESID 134 (S): N 114.981 114.981 115.561 -0.580 RESID 134 (S): CA 59.046 59.046 61.878 -2.832 RESID 134 (S): H 8.117 8.117 8.434 -0.317 RESID 135 (T): N 102.263 102.263 116.427 -14.164 RESID 135 (T): C 172.804 172.804 176.486 -3.682 RESID 135 (T): CA 60.029 60.029 65.508 -5.479 RESID 135 (T): H 7.206 7.206 8.240 -1.034 RESID 136 (K): N 122.108 122.108 119.571 2.537 RESID 136 (K): H 7.884 7.884 7.696 0.188 RESID 137 (T): N 105.718 105.718 112.678 -6.960 RESID 137 (T): H 8.630 8.630 7.784 0.846 RESID 138 (G): N 111.372 111.372 109.743 1.629 RESID 138 (G): CA 42.483 42.483 45.919 -3.436 RESID 138 (G): H 7.426 7.426 7.991 -0.565 RESID 139 (N): N 107.496 107.496 121.142 -13.646 RESID 139 (N): H 7.545 7.545 7.722 -0.177 RESID 140 (A): N 114.542 114.542 128.296 -13.754 RESID 140 (A): C 173.571 173.571 177.612 -4.041 RESID 140 (A): H 6.368 6.368 8.576 -2.208 RESID 141 (G): N 105.287 105.287 106.948 -1.661 RESID 141 (G): C 173.542 173.542 175.669 -2.127 RESID 141 (G): H 8.271 8.271 8.718 -0.447 RESID 142 (S): N 118.771 118.771 120.768 -1.997 RESID 142 (S): C 170.188 170.188 175.342 -5.154 RESID 142 (S): H 9.196 9.196 8.823 0.373 RESID 143 (R): N 120.189 120.189 117.499 2.690 RESID 143 (R): C 171.596 171.596 176.975 -5.379 RESID 143 (R): H 8.943 8.943 8.086 0.857 RESID 144 (L): N 122.907 122.907 120.948 1.959 RESID 144 (L): C 174.393 174.393 175.726 -1.333 RESID 144 (L): CA 53.375 53.375 57.242 -3.867 RESID 144 (L): H 8.395 8.395 7.890 0.505 RESID 145 (A): N 114.159 114.159 115.586 -1.427 RESID 145 (A): C 171.752 171.752 174.818 -3.066 RESID 145 (A): CA 48.129 48.129 51.756 -3.627 RESID 145 (A): H 7.356 7.356 7.468 -0.112 RESID 146 (C): N 110.738 110.738 120.292 -9.554 RESID 146 (C): C 170.087 170.087 173.925 -3.838 RESID 146 (C): CA 51.077 51.077 56.831 -5.754 RESID 146 (C): H 9.008 9.008 7.976 1.032 RESID 147 (G): N 106.461 106.461 108.284 -1.823 RESID 147 (G): C 167.909 167.909 172.253 -4.344 RESID 147 (G): CA 42.674 42.674 45.324 -2.650 RESID 147 (G): H 8.018 8.018 8.218 -0.200 RESID 148 (V): N 124.054 124.054 126.226 -2.172 RESID 148 (V): C 172.084 172.084 175.481 -3.397 RESID 148 (V): CA 59.635 59.635 63.743 -4.108 RESID 148 (V): H 8.434 8.434 8.326 0.108 RESID 149 (I): N 126.918 126.918 129.082 -2.164 RESID 149 (I): C 171.804 171.804 173.783 -1.979 RESID 149 (I): CA 59.184 59.184 58.275 0.909 RESID 149 (I): H 8.613 8.613 8.710 -0.097 RESID 150 (G): N 116.493 116.493 114.137 2.356 RESID 150 (G): C 170.188 170.188 172.358 -2.170 RESID 150 (G): CA 40.120 40.120 44.225 -4.105 RESID 150 (G): H 9.283 9.283 8.067 1.216 RESID 151 (I): N 120.189 120.189 118.482 1.707 RESID 151 (I): C 172.231 172.231 174.617 -2.386 RESID 151 (I): CA 60.372 60.372 61.734 -1.362 RESID 151 (I): H 8.943 8.943 8.469 0.474 RESID 152 (A): N 129.719 129.719 130.894 -1.175 RESID 152 (A): CA 46.772 46.772 51.213 -4.441 RESID 152 (A): H 8.170 8.170 8.175 -0.005 N HA C CA CB H RESID 3 (K): 6.517 ----- -2.299 -3.209 ----- 1.213 RESID 4 (A): 1.494 ----- -3.129 -3.638 ----- 0.831 RESID 5 (V): 1.186 ----- -6.092 -4.582 ----- 0.527 RESID 6 (A): -4.523 ----- -3.845 -2.850 ----- 0.683 RESID 7 (V): 0.051 ----- -2.961 -2.850 ----- 1.121 RESID 8 (L): -3.491 ----- -3.296 -3.274 ----- 0.395 RESID 9 (K): -1.046 ----- -2.691 -3.628 ----- -0.224 RESID 10 (G): -0.173 ----- -3.348 -2.833 ----- 1.086 RESID 11 (D): 0.540 ----- -3.901 -3.996 ----- 0.640 RESID 12 (G): 1.935 ----- ----- -2.135 ----- 0.326 RESID 13 (P): ----- ----- -2.215 ----- ----- ----- RESID 14 (V): 1.536 ----- -2.096 0.625 ----- -0.512 RESID 15 (Q): -3.309 ----- -4.363 -4.277 ----- -0.804 RESID 16 (G): -2.873 ----- -3.926 -1.631 ----- 0.110 RESID 17 (I): 4.357 ----- -2.890 -0.538 ----- 0.251 RESID 18 (I): 2.392 ----- -6.167 -5.124 ----- 0.380 RESID 19 (N): -0.724 ----- -4.563 -2.866 ----- 0.268 RESID 20 (F): -6.108 ----- -1.379 -5.290 ----- -0.448 RESID 21 (E): -1.980 ----- -5.611 -1.112 ----- 0.842 RESID 22 (Q): 5.035 ----- ----- -4.021 ----- 0.460 RESID 23 (K): 0.842 ----- ----- 1.682 ----- 0.858 RESID 24 (E): ----- ----- ----- -7.232 ----- ----- RESID 25 (S): ----- ----- ----- -0.865 ----- ----- RESID 27 (G): -2.610 ----- ----- -1.781 ----- -0.179 RESID 28 (P): ----- ----- -3.157 ----- ----- ----- RESID 29 (V): 1.776 ----- -3.608 -2.900 ----- 0.932 RESID 30 (K): 0.885 ----- -3.026 -2.775 ----- 0.545 RESID 31 (V): 2.001 ----- -2.030 -3.556 ----- 1.001 RESID 32 (W): -4.437 ----- -4.005 -2.893 ----- 0.797 RESID 33 (G): -4.960 ----- -2.476 -3.121 ----- -0.101 RESID 34 (S): -3.386 ----- -4.400 -0.801 ----- 0.205 RESID 35 (I): 1.216 ----- -4.274 -2.324 ----- 0.038 RESID 36 (K): -3.739 ----- -3.582 -3.721 ----- 0.350 RESID 37 (G): -7.379 ----- -1.608 -1.061 ----- 0.243 RESID 38 (L): 0.927 ----- -3.503 -5.038 ----- -0.376 RESID 39 (T): -3.930 ----- -1.381 -5.428 ----- 0.390 RESID 40 (E): -3.243 ----- -2.829 0.129 ----- 0.743 RESID 41 (G): 5.584 ----- -3.237 -6.279 ----- 0.608 RESID 42 (L): 8.139 ----- -0.500 -2.707 ----- 0.279 RESID 43 (H): -3.573 ----- -3.359 -3.836 ----- 0.919 RESID 44 (G): -2.410 ----- -2.806 -1.515 ----- 0.406 RESID 45 (F): 11.631 ----- ----- -2.866 ----- -0.172 RESID 46 (H): -2.727 ----- -2.118 -5.228 ----- -0.222 RESID 47 (V): 1.498 ----- -0.438 -3.525 ----- 0.599 RESID 48 (H): 5.186 ----- -2.370 -0.847 ----- 1.907 RESID 49 (E): -7.585 ----- -3.600 3.516 ----- 0.409 RESID 50 (F): -12.564 ----- -0.294 -5.521 ----- 0.102 RESID 51 (G): 5.175 ----- -5.242 ----- ----- 1.958 RESID 52 (D): -9.917 ----- ----- -5.692 ----- -2.430 RESID 53 (N): 9.206 ----- ----- -3.318 ----- 1.358 RESID 54 (T): ----- ----- -6.222 ----- ----- ----- RESID 55 (A): 8.371 ----- -1.793 -5.004 ----- 0.575 RESID 56 (G): 0.148 ----- -1.677 -2.042 ----- -0.152 RESID 57 (C): -6.264 ----- -0.177 -7.274 ----- 0.668 RESID 58 (T): 2.250 ----- ----- -6.154 ----- 0.702 RESID 59 (S): ----- ----- -4.020 -5.337 ----- ----- RESID 60 (A): -1.568 ----- ----- -2.708 ----- -1.157 RESID 61 (G): -6.966 ----- ----- -3.867 ----- -0.140 RESID 62 (P): ----- ----- -3.600 ----- ----- ----- RESID 63 (H): -1.521 ----- ----- -4.951 ----- -0.683 RESID 64 (F): ----- ----- -3.397 ----- ----- ----- RESID 65 (N): 5.878 ----- ----- -4.097 ----- 0.558 RESID 67 (L): -0.760 ----- -4.300 -3.456 ----- -0.222 RESID 68 (S): -3.995 ----- ----- -3.065 ----- -0.030 RESID 69 (R): 0.924 ----- -2.631 -5.376 ----- 0.347 RESID 70 (K): 0.368 ----- -5.481 -5.965 ----- 0.980 RESID 71 (H): -3.539 ----- -4.270 -5.465 ----- -1.101 RESID 72 (G): 6.351 ----- -5.018 -3.490 ----- -0.963 RESID 73 (G): -2.010 ----- ----- -1.622 ----- 0.807 RESID 74 (P): ----- ----- -1.180 ----- ----- ----- RESID 75 (K): -0.634 ----- -1.885 -4.741 ----- 0.705 RESID 76 (D): 2.194 ----- -2.007 -4.085 ----- -0.299 RESID 77 (E): 2.452 ----- -2.080 -1.201 ----- -0.054 RESID 78 (E): -0.871 ----- -7.012 -4.247 ----- 0.033 RESID 79 (R): -5.012 ----- -3.060 -4.166 ----- -1.535 RESID 80 (H): -1.590 ----- ----- -7.841 ----- -0.747 RESID 81 (V): ----- ----- -3.672 ----- ----- ----- RESID 82 (G): -9.648 ----- -3.407 -3.089 ----- 0.873 RESID 83 (D): -4.452 ----- -5.926 -1.806 ----- -0.873 RESID 84 (L): 0.597 ----- -1.405 -3.518 ----- -0.441 RESID 85 (G): 1.178 ----- -4.491 -2.047 ----- 0.613 RESID 86 (N): -0.925 ----- -1.138 -2.851 ----- -0.372 RESID 87 (V): -12.240 ----- -3.545 -6.036 ----- 1.146 RESID 88 (T): -4.556 ----- -2.300 -3.675 ----- 0.156 RESID 89 (A): -1.464 ----- -1.191 -3.811 ----- 1.425 RESID 90 (D): 0.796 ----- -3.261 -5.075 ----- -0.285 RESID 91 (K): -5.042 ----- -2.638 -4.069 ----- -0.273 RESID 92 (D): 5.219 ----- -2.116 -2.562 ----- -0.216 RESID 93 (G): 3.603 ----- -3.535 -1.622 ----- 0.097 RESID 94 (V): -2.932 ----- -0.639 -3.518 ----- -0.079 RESID 95 (A): 0.882 ----- -3.936 -3.070 ----- 1.068 RESID 96 (D): -0.493 ----- -3.408 ----- ----- -0.215 RESID 97 (V): -3.343 ----- -0.934 -3.329 ----- -0.088 RESID 98 (S): 0.166 ----- -3.803 -2.400 ----- 0.207 RESID 99 (I): 4.832 ----- -2.333 -2.455 ----- 1.637 RESID 100 (E): 3.349 ----- -2.221 -3.751 ----- 0.117 RESID 101 (D): 2.826 ----- -4.051 -1.881 ----- 1.321 RESID 102 (S): 1.120 ----- -3.237 -4.459 ----- 0.292 RESID 103 (V): 1.493 ----- ----- -0.487 ----- 0.040 RESID 104 (I): ----- ----- -6.647 -2.681 ----- ----- RESID 105 (S): -8.518 ----- -3.652 -6.241 ----- -0.769 RESID 106 (L): 0.120 ----- ----- ----- ----- 0.119 RESID 107 (S): ----- ----- -3.743 -4.215 ----- ----- RESID 108 (G): -6.219 ----- -1.065 -3.918 ----- 0.679 RESID 109 (D): -4.191 ----- -4.542 ----- ----- -0.089 RESID 110 (H): -0.870 ----- ----- ----- ----- 0.609 RESID 111 (S): -5.290 ----- ----- -2.854 ----- -1.210 RESID 112 (I): -7.973 ----- -4.678 -4.723 ----- -0.810 RESID 113 (I): 3.994 ----- -3.614 -2.257 ----- 0.026 RESID 114 (G): -0.324 ----- -4.496 -3.782 ----- 1.152 RESID 115 (R): -3.687 ----- -3.974 -2.243 ----- -0.202 RESID 116 (T): -8.838 ----- -4.855 -2.307 ----- -1.894 RESID 117 (L): 3.706 ----- -3.955 -3.454 ----- -0.243 RESID 118 (V): 1.940 ----- -4.492 -1.790 ----- 0.560 RESID 119 (V): -2.180 ----- -2.556 -5.130 ----- 0.240 RESID 120 (H): 1.492 ----- -1.659 -2.248 ----- 0.242 RESID 121 (E): -3.441 ----- -3.160 -0.762 ----- 0.657 RESID 122 (K): -6.752 ----- -2.764 -4.301 ----- 0.446 RESID 123 (A): -6.311 ----- -3.394 -3.855 ----- -0.866 RESID 124 (D): -3.759 ----- -1.139 -4.489 ----- 2.001 RESID 125 (D): 2.978 ----- -2.275 -1.968 ----- 2.179 RESID 126 (L): -5.113 ----- -4.003 ----- ----- 1.908 RESID 127 (G): -2.639 ----- ----- -3.723 ----- -0.007 RESID 128 (K): -1.944 ----- ----- -3.443 ----- -0.689 RESID 129 (G): -0.129 ----- -3.458 -4.814 ----- 0.215 RESID 130 (G): 0.652 ----- -3.012 -2.380 ----- 0.509 RESID 131 (N): -5.031 ----- -1.994 ----- ----- -0.700 RESID 132 (E): 0.326 ----- -6.077 ----- ----- 0.041 RESID 133 (E): 2.074 ----- -2.272 ----- ----- 0.211 RESID 134 (S): -0.580 ----- ----- -2.832 ----- -0.317 RESID 135 (T): -14.164 ----- -3.682 -5.479 ----- -1.034 RESID 136 (K): 2.537 ----- ----- ----- ----- 0.188 RESID 137 (T): -6.960 ----- ----- ----- ----- 0.846 RESID 138 (G): 1.629 ----- ----- -3.436 ----- -0.565 RESID 139 (N): -13.646 ----- ----- ----- ----- -0.177 RESID 140 (A): -13.754 ----- -4.041 ----- ----- -2.208 RESID 141 (G): -1.661 ----- -2.127 ----- ----- -0.447 RESID 142 (S): -1.997 ----- -5.154 ----- ----- 0.373 RESID 143 (R): 2.690 ----- -5.379 ----- ----- 0.857 RESID 144 (L): 1.959 ----- -1.333 -3.867 ----- 0.505 RESID 145 (A): -1.427 ----- -3.066 -3.627 ----- -0.112 RESID 146 (C): -9.554 ----- -3.838 -5.754 ----- 1.032 RESID 147 (G): -1.823 ----- -4.344 -2.650 ----- -0.200 RESID 148 (V): -2.172 ----- -3.397 -4.108 ----- 0.108 RESID 149 (I): -2.164 ----- -1.979 0.909 ----- -0.097 RESID 150 (G): 2.356 ----- -2.170 -4.105 ----- 1.216 RESID 151 (I): 1.707 ----- -2.386 -1.362 ----- 0.474 RESID 152 (A): -1.175 ----- ----- -4.441 ----- -0.005 DATA CS_STAT_INFO N RMS: 4.793 ppm Count: 136 Average Difference: 1.224 +/- 4.651 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.512 ppm Count: 120 Average Difference: 3.216 +/- 1.418 ppm DATA CS_STAT_INFO CA RMS: 3.778 ppm Count: 125 Average Difference: 3.334 +/- 1.784 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.805 ppm Count: 136 Average Difference: -0.202 +/- 0.782 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.217 -4.078 RESID 3 (K): N 123.998 123.998 115.779 8.219 RESID 3 (K): C 171.607 171.607 174.220 -2.613 RESID 3 (K): CA 51.178 51.178 54.325 -3.147 RESID 3 (K): H 8.666 8.666 7.440 1.226 RESID 4 (A): N 123.295 123.295 121.360 1.935 RESID 4 (A): C 172.145 172.145 175.029 -2.884 RESID 4 (A): CA 47.504 47.504 51.345 -3.841 RESID 4 (A): H 9.116 9.116 8.641 0.475 RESID 5 (V): N 121.466 121.466 120.076 1.390 RESID 5 (V): C 167.836 167.836 174.326 -6.490 RESID 5 (V): CA 56.875 56.875 61.517 -4.642 RESID 5 (V): H 9.545 9.545 8.788 0.757 RESID 6 (A): N 125.984 125.984 131.059 -5.075 RESID 6 (A): C 171.607 171.607 176.047 -4.440 RESID 6 (A): CA 47.471 47.471 50.037 -2.566 RESID 6 (A): H 9.177 9.177 8.156 1.020 RESID 7 (V): N 123.600 123.600 119.955 3.645 RESID 7 (V): C 172.244 172.244 174.832 -2.588 RESID 7 (V): CA 58.476 58.476 59.738 -1.262 RESID 7 (V): H 9.116 9.116 7.919 1.197 RESID 8 (L): N 126.455 126.455 128.548 -2.093 RESID 8 (L): C 172.557 172.557 175.615 -3.058 RESID 8 (L): CA 51.052 51.052 54.295 -3.243 RESID 8 (L): H 8.916 8.916 8.523 0.393 RESID 9 (K): N 120.820 120.820 120.848 -0.028 RESID 9 (K): C 172.509 172.509 174.710 -2.201 RESID 9 (K): CA 51.897 51.897 56.445 -4.548 RESID 9 (K): H 8.315 8.315 7.980 0.335 RESID 10 (G): N 111.249 111.249 112.019 -0.770 RESID 10 (G): C 169.847 169.847 173.211 -3.364 RESID 10 (G): CA 42.275 42.275 45.007 -2.732 RESID 10 (G): H 8.968 8.968 7.902 1.066 RESID 11 (D): N 120.904 120.904 120.495 0.409 RESID 11 (D): C 173.132 173.132 176.961 -3.829 RESID 11 (D): CA 51.317 51.317 55.971 -4.654 RESID 11 (D): H 8.745 8.745 8.681 0.064 RESID 12 (G): N 109.862 109.862 106.952 2.910 RESID 12 (G): CA 41.200 41.200 43.060 -1.860 RESID 12 (G): H 7.985 7.985 8.058 -0.073 RESID 13 (P): C 173.640 173.640 175.444 -1.804 RESID 14 (V): N 120.414 120.414 124.908 -4.494 RESID 14 (V): C 172.804 172.804 174.506 -1.702 RESID 14 (V): CA 59.884 59.884 61.383 -1.499 RESID 14 (V): H 7.476 7.476 8.262 -0.786 RESID 15 (Q): N 122.664 122.664 126.985 -4.321 RESID 15 (Q): C 171.168 171.168 174.270 -3.102 RESID 15 (Q): CA 50.679 50.679 54.434 -3.755 RESID 15 (Q): H 7.938 7.938 8.884 -0.946 RESID 16 (G): N 107.018 107.018 111.978 -4.960 RESID 16 (G): C 167.726 167.726 171.933 -4.207 RESID 16 (G): CA 43.625 43.625 45.482 -1.857 RESID 16 (G): H 8.288 8.288 8.273 0.015 RESID 17 (I): N 120.248 120.248 114.452 5.796 RESID 17 (I): C 171.194 171.194 173.458 -2.264 RESID 17 (I): CA 58.497 58.497 59.146 -0.649 RESID 17 (I): H 7.948 7.948 8.499 -0.551 RESID 18 (I): N 125.851 125.851 122.612 3.239 RESID 18 (I): C 168.889 168.889 173.333 -4.444 RESID 18 (I): CA 53.431 53.431 59.132 -5.701 RESID 18 (I): H 8.725 8.725 8.052 0.673 RESID 19 (N): N 123.256 123.256 125.462 -2.206 RESID 19 (N): C 168.903 168.903 173.436 -4.533 RESID 19 (N): CA 49.088 49.088 50.851 -1.763 RESID 19 (N): H 8.727 8.727 7.835 0.892 RESID 20 (F): N 113.849 113.849 119.745 -5.896 RESID 20 (F): C 173.219 173.219 174.482 -1.263 RESID 20 (F): CA 52.058 52.058 56.751 -4.693 RESID 20 (F): H 8.399 8.399 8.305 0.094 RESID 21 (E): N 121.454 121.454 124.679 -3.225 RESID 21 (E): C 170.280 170.280 175.503 -5.223 RESID 21 (E): CA 53.044 53.044 54.191 -1.147 RESID 21 (E): H 9.526 9.526 8.587 0.939 RESID 22 (Q): N 130.340 130.340 122.686 7.654 RESID 22 (Q): CA 51.180 51.180 54.696 -3.516 RESID 22 (Q): H 9.305 9.305 8.578 0.727 RESID 23 (K): N 128.657 128.657 121.164 7.493 RESID 23 (K): CA 57.241 57.241 54.606 2.635 RESID 23 (K): H 9.088 9.088 8.211 0.877 RESID 24 (E): CA 51.392 51.392 59.179 -7.787 RESID 25 (S): CA 58.078 58.078 59.750 -1.672 RESID 27 (G): N 108.125 108.125 106.188 1.937 RESID 27 (G): CA 42.925 42.925 45.132 -2.207 RESID 27 (G): H 8.032 8.032 7.978 0.054 RESID 28 (P): C 173.128 173.128 176.312 -3.184 RESID 29 (V): N 121.267 121.267 125.868 -4.601 RESID 29 (V): C 172.198 172.198 175.876 -3.678 RESID 29 (V): CA 57.720 57.720 62.456 -4.736 RESID 29 (V): H 9.089 9.089 8.955 0.134 RESID 30 (K): N 127.589 127.589 128.300 -0.711 RESID 30 (K): C 172.098 172.098 175.054 -2.956 RESID 30 (K): CA 52.642 52.642 53.991 -1.349 RESID 30 (K): H 9.200 9.200 8.025 1.175 RESID 31 (V): N 126.037 126.037 116.451 9.586 RESID 31 (V): C 172.244 172.244 173.863 -1.619 RESID 31 (V): CA 57.139 57.139 59.504 -2.365 RESID 31 (V): H 9.282 9.282 7.133 2.149 RESID 32 (W): N 125.414 125.414 122.297 3.117 RESID 32 (W): C 170.156 170.156 175.950 -5.794 RESID 32 (W): CA 53.137 53.137 55.863 -2.726 RESID 32 (W): H 8.983 8.983 8.407 0.576 RESID 33 (G): N 107.848 107.848 107.707 0.141 RESID 33 (G): C 168.400 168.400 172.309 -3.909 RESID 33 (G): CA 41.567 41.567 45.527 -3.960 RESID 33 (G): H 8.360 8.360 8.280 0.080 RESID 34 (S): N 114.377 114.377 118.292 -3.915 RESID 34 (S): C 169.618 169.618 172.935 -3.317 RESID 34 (S): CA 53.875 53.875 57.017 -3.142 RESID 34 (S): H 7.838 7.838 8.248 -0.410 RESID 35 (I): N 123.149 123.149 121.558 1.591 RESID 35 (I): C 169.713 169.713 173.672 -3.959 RESID 35 (I): CA 56.769 56.769 59.419 -2.650 RESID 35 (I): H 8.496 8.496 8.285 0.211 RESID 36 (K): N 123.803 123.803 124.213 -0.410 RESID 36 (K): C 172.260 172.260 175.742 -3.482 RESID 36 (K): CA 51.150 51.150 53.536 -2.386 RESID 36 (K): H 9.091 9.091 8.120 0.971 RESID 37 (G): N 105.495 105.495 108.773 -3.278 RESID 37 (G): C 171.641 171.641 172.922 -1.281 RESID 37 (G): CA 42.361 42.361 45.102 -2.741 RESID 37 (G): H 8.237 8.237 8.393 -0.156 RESID 38 (L): N 120.966 120.966 120.759 0.207 RESID 38 (L): C 174.112 174.112 176.815 -2.703 RESID 38 (L): CA 50.471 50.471 54.824 -4.353 RESID 38 (L): H 8.156 8.156 8.451 -0.295 RESID 39 (T): N 110.363 110.363 113.735 -3.372 RESID 39 (T): C 173.102 173.102 174.019 -0.917 RESID 39 (T): CA 58.194 58.194 62.898 -4.704 RESID 39 (T): H 8.660 8.660 8.241 0.419 RESID 40 (E): N 125.818 125.818 125.262 0.556 RESID 40 (E): C 173.134 173.134 173.933 -0.799 RESID 40 (E): CA 54.356 54.356 56.172 -1.816 RESID 40 (E): H 8.804 8.804 8.214 0.590 RESID 41 (G): N 113.875 113.875 109.120 4.755 RESID 41 (G): C 170.046 170.046 172.328 -2.282 RESID 41 (G): CA 40.054 40.054 45.721 -5.667 RESID 41 (G): H 8.763 8.763 8.505 0.258 RESID 42 (L): N 120.137 120.137 124.111 -3.974 RESID 42 (L): C 174.218 174.218 174.720 -0.502 RESID 42 (L): CA 52.155 52.155 55.470 -3.315 RESID 42 (L): H 8.313 8.313 8.550 -0.237 RESID 43 (H): N 114.385 114.385 117.997 -3.612 RESID 43 (H): C 171.504 171.504 174.264 -2.760 RESID 43 (H): CA 50.985 50.985 56.034 -5.049 RESID 43 (H): H 8.712 8.712 7.739 0.973 RESID 44 (G): N 108.872 108.872 112.888 -4.016 RESID 44 (G): C 168.656 168.656 173.290 -4.634 RESID 44 (G): CA 44.195 44.195 45.839 -1.644 RESID 44 (G): H 8.875 8.875 8.386 0.489 RESID 45 (F): N 126.439 126.439 119.639 6.800 RESID 45 (F): CA 53.098 53.098 59.012 -5.914 RESID 45 (F): H 8.111 8.111 7.735 0.376 RESID 46 (H): N 115.353 115.353 116.011 -0.658 RESID 46 (H): C 172.415 172.415 173.812 -1.397 RESID 46 (H): CA 49.206 49.206 54.748 -5.543 RESID 46 (H): H 8.107 8.107 8.179 -0.072 RESID 47 (V): N 120.548 120.548 118.535 2.013 RESID 47 (V): C 173.900 173.900 174.452 -0.552 RESID 47 (V): CA 58.792 58.792 60.692 -1.900 RESID 47 (V): H 9.366 9.366 8.287 1.079 RESID 48 (H): N 129.236 129.236 113.335 15.901 RESID 48 (H): C 171.084 171.084 173.776 -2.692 RESID 48 (H): CA 52.756 52.756 54.246 -1.490 RESID 48 (H): H 10.210 10.210 8.447 1.763 RESID 49 (E): N 118.119 118.119 124.120 -6.001 RESID 49 (E): C 171.635 171.635 174.831 -3.196 RESID 49 (E): CA 57.759 57.759 55.913 1.846 RESID 49 (E): H 8.492 8.492 8.951 -0.459 RESID 50 (F): N 110.329 110.329 123.963 -13.634 RESID 50 (F): C 175.252 175.252 174.879 0.373 RESID 50 (F): CA 52.900 52.900 57.477 -4.577 RESID 50 (F): H 8.580 8.580 7.869 0.711 RESID 51 (G): N 119.251 119.251 109.035 10.216 RESID 51 (G): C 168.248 168.248 173.213 -4.965 RESID 51 (G): H 10.208 10.208 7.662 2.546 RESID 52 (D): N 114.958 114.958 122.652 -7.694 RESID 52 (D): CA 48.891 48.891 52.475 -3.584 RESID 52 (D): H 5.834 5.834 7.981 -2.147 RESID 53 (N): N 128.224 128.224 118.134 10.090 RESID 53 (N): CA 48.233 48.233 52.922 -4.689 RESID 53 (N): H 9.360 9.360 8.570 0.790 RESID 54 (T): C 168.656 168.656 174.722 -6.066 RESID 55 (A): N 126.661 126.661 120.108 6.553 RESID 55 (A): C 174.185 174.185 176.994 -2.809 RESID 55 (A): CA 46.155 46.155 51.245 -5.090 RESID 55 (A): H 8.390 8.390 7.667 0.723 RESID 56 (G): N 107.903 107.903 107.169 0.734 RESID 56 (G): C 171.578 171.578 173.069 -1.491 RESID 56 (G): CA 42.580 42.580 45.746 -3.166 RESID 56 (G): H 7.282 7.282 7.770 -0.488 RESID 57 (C): N 117.952 117.952 124.916 -6.964 RESID 57 (C): C 175.209 175.209 176.067 -0.858 RESID 57 (C): CA 49.088 49.088 57.517 -8.429 RESID 57 (C): H 8.900 8.900 8.584 0.316 RESID 58 (T): N 119.852 119.852 118.367 1.485 RESID 58 (T): CA 58.239 58.239 65.634 -7.395 RESID 58 (T): H 8.505 8.505 8.446 0.059 RESID 59 (S): C 170.763 170.763 175.536 -4.773 RESID 59 (S): CA 55.609 55.609 60.581 -4.972 RESID 60 (A): N 119.753 119.753 121.991 -2.238 RESID 60 (A): CA 49.940 49.940 51.837 -1.897 RESID 60 (A): H 6.898 6.898 8.704 -1.806 RESID 61 (G): N 101.351 101.351 108.165 -6.814 RESID 61 (G): CA 42.805 42.805 45.628 -2.823 RESID 61 (G): H 7.730 7.730 7.777 -0.047 RESID 62 (P): C 172.276 172.276 175.523 -3.247 RESID 63 (H): N 115.023 115.023 122.764 -7.741 RESID 63 (H): CA 52.119 52.119 57.003 -4.884 RESID 63 (H): H 7.474 7.474 8.511 -1.037 RESID 64 (F): C 171.731 171.731 172.972 -1.241 RESID 65 (N): N 126.978 126.978 125.493 1.485 RESID 65 (N): CA 47.753 47.753 49.778 -2.025 RESID 65 (N): H 9.426 9.426 8.118 1.308 RESID 67 (L): N 117.937 117.937 117.963 -0.026 RESID 67 (L): C 172.580 172.580 177.369 -4.789 RESID 67 (L): CA 50.911 50.911 57.570 -6.659 RESID 67 (L): H 7.720 7.720 7.716 0.004 RESID 68 (S): N 110.842 110.842 111.963 -1.121 RESID 68 (S): CA 55.953 55.953 59.432 -3.479 RESID 68 (S): H 7.428 7.428 7.697 -0.269 RESID 69 (R): N 120.782 120.782 120.920 -0.138 RESID 69 (R): C 173.381 173.381 176.128 -2.747 RESID 69 (R): CA 50.543 50.543 55.142 -4.599 RESID 69 (R): H 8.508 8.508 8.117 0.391 RESID 70 (K): N 118.055 118.055 117.045 1.010 RESID 70 (K): C 169.994 169.994 177.009 -7.015 RESID 70 (K): CA 52.596 52.596 60.025 -7.429 RESID 70 (K): H 8.745 8.745 8.329 0.416 RESID 71 (H): N 111.871 111.871 117.325 -5.454 RESID 71 (H): C 171.534 171.534 175.667 -4.133 RESID 71 (H): CA 52.549 52.549 58.870 -6.321 RESID 71 (H): H 7.152 7.152 8.323 -1.171 RESID 72 (G): N 112.910 112.910 102.331 10.579 RESID 72 (G): C 168.634 168.634 172.283 -3.649 RESID 72 (G): CA 41.274 41.274 44.958 -3.684 RESID 72 (G): H 7.209 7.209 7.801 -0.592 RESID 73 (G): N 105.207 105.207 105.964 -0.757 RESID 73 (G): CA 41.221 41.221 44.222 -3.001 RESID 73 (G): H 8.789 8.789 8.412 0.377 RESID 74 (P): C 175.753 175.753 177.061 -1.308 RESID 75 (K): N 114.868 114.868 113.639 1.229 RESID 75 (K): C 173.640 173.640 175.286 -1.646 RESID 75 (K): CA 51.103 51.103 54.387 -3.284 RESID 75 (K): H 8.651 8.651 7.807 0.844 RESID 76 (D): N 120.414 120.414 120.683 -0.269 RESID 76 (D): C 172.557 172.557 175.502 -2.945 RESID 76 (D): CA 51.309 51.309 55.482 -4.173 RESID 76 (D): H 7.461 7.461 7.684 -0.223 RESID 77 (E): N 120.820 120.820 123.910 -3.090 RESID 77 (E): C 174.101 174.101 175.331 -1.230 RESID 77 (E): CA 55.513 55.513 56.724 -1.211 RESID 77 (E): H 8.315 8.315 7.903 0.412 RESID 78 (E): N 119.251 119.251 119.049 0.202 RESID 78 (E): C 168.285 168.285 175.289 -7.004 RESID 78 (E): CA 52.078 52.078 57.108 -5.030 RESID 78 (E): H 8.109 8.109 8.191 -0.082 RESID 79 (R): N 118.991 118.991 121.189 -2.198 RESID 79 (R): C 172.123 172.123 174.397 -2.274 RESID 79 (R): CA 51.074 51.074 57.387 -6.313 RESID 79 (R): H 6.999 6.999 8.591 -1.592 RESID 80 (H): N 118.000 118.000 115.069 2.931 RESID 80 (H): CA 49.953 49.953 56.414 -6.462 RESID 80 (H): H 8.355 8.355 8.383 -0.028 RESID 81 (V): C 173.460 173.460 175.786 -2.326 RESID 82 (G): N 97.322 97.322 116.166 -18.844 RESID 82 (G): C 170.370 170.370 172.811 -2.441 RESID 82 (G): CA 42.688 42.688 45.795 -3.107 RESID 82 (G): H 8.487 8.487 8.376 0.111 RESID 83 (D): N 120.890 120.890 121.567 -0.677 RESID 83 (D): C 168.737 168.737 173.988 -5.251 RESID 83 (D): CA 52.918 52.918 53.759 -0.841 RESID 83 (D): H 7.127 7.127 7.988 -0.861 RESID 84 (L): N 120.154 120.154 122.543 -2.389 RESID 84 (L): C 173.212 173.212 176.335 -3.123 RESID 84 (L): CA 50.433 50.433 54.633 -4.200 RESID 84 (L): H 7.128 7.128 8.496 -1.368 RESID 85 (G): N 106.867 106.867 110.865 -3.998 RESID 85 (G): C 167.654 167.654 172.261 -4.607 RESID 85 (G): CA 43.011 43.011 45.638 -2.627 RESID 85 (G): H 8.260 8.260 8.701 -0.441 RESID 86 (N): N 117.454 117.454 118.441 -0.987 RESID 86 (N): C 173.942 173.942 173.269 0.673 RESID 86 (N): CA 49.266 49.266 52.543 -3.277 RESID 86 (N): H 8.041 8.041 8.499 -0.458 RESID 87 (V): N 113.370 113.370 119.213 -5.843 RESID 87 (V): C 171.526 171.526 173.821 -2.295 RESID 87 (V): CA 55.708 55.708 60.495 -4.787 RESID 87 (V): H 8.960 8.960 8.047 0.913 RESID 88 (T): N 117.939 117.939 121.237 -3.298 RESID 88 (T): C 170.367 170.367 172.834 -2.467 RESID 88 (T): CA 58.694 58.694 62.225 -3.531 RESID 88 (T): H 8.681 8.681 8.423 0.258 RESID 89 (A): N 128.674 128.674 127.646 1.028 RESID 89 (A): C 174.480 174.480 175.250 -0.770 RESID 89 (A): CA 46.369 46.369 50.341 -3.972 RESID 89 (A): H 9.377 9.377 8.021 1.356 RESID 90 (D): N 124.235 124.235 118.519 5.716 RESID 90 (D): C 173.825 173.825 176.056 -2.231 RESID 90 (D): CA 49.347 49.347 55.128 -5.781 RESID 90 (D): H 8.455 8.455 8.536 -0.081 RESID 91 (K): N 114.942 114.942 120.943 -6.001 RESID 91 (K): C 174.101 174.101 176.005 -1.904 RESID 91 (K): CA 55.279 55.279 58.802 -3.523 RESID 91 (K): H 8.231 8.231 8.217 0.014 RESID 92 (D): N 119.251 119.251 114.333 4.918 RESID 92 (D): C 173.020 173.020 175.178 -2.158 RESID 92 (D): CA 51.127 51.127 53.627 -2.500 RESID 92 (D): H 8.109 8.109 8.015 0.094 RESID 93 (G): N 110.868 110.868 109.983 0.885 RESID 93 (G): C 169.706 169.706 172.625 -2.919 RESID 93 (G): CA 43.763 43.763 45.696 -1.933 RESID 93 (G): H 8.405 8.405 8.043 0.362 RESID 94 (V): N 118.755 118.755 120.127 -1.372 RESID 94 (V): C 173.510 173.510 174.249 -0.739 RESID 94 (V): CA 58.185 58.185 60.335 -2.150 RESID 94 (V): H 7.814 7.814 7.689 0.125 RESID 95 (A): N 131.313 131.313 129.796 1.517 RESID 95 (A): C 171.635 171.635 175.629 -3.994 RESID 95 (A): CA 46.914 46.914 50.525 -3.611 RESID 95 (A): H 9.763 9.763 7.736 2.027 RESID 96 (D): N 125.170 125.170 125.170 0.000 RESID 96 (D): C 172.336 172.336 176.096 -3.760 RESID 96 (D): H 8.515 8.515 8.552 -0.037 RESID 97 (V): N 125.879 125.879 122.279 3.600 RESID 97 (V): C 173.488 173.488 174.314 -0.826 RESID 97 (V): CA 58.243 58.243 60.688 -2.445 RESID 97 (V): H 8.703 8.703 8.941 -0.238 RESID 98 (S): N 123.017 123.017 120.964 2.053 RESID 98 (S): C 169.715 169.715 173.936 -4.221 RESID 98 (S): CA 55.068 55.068 56.807 -1.739 RESID 98 (S): H 8.784 8.784 8.410 0.374 RESID 99 (I): N 125.807 125.807 123.741 2.066 RESID 99 (I): C 171.321 171.321 173.714 -2.393 RESID 99 (I): CA 57.155 57.155 58.920 -1.765 RESID 99 (I): H 9.411 9.411 7.807 1.604 RESID 100 (E): N 124.068 124.068 118.723 5.345 RESID 100 (E): C 172.098 172.098 174.492 -2.394 RESID 100 (E): CA 52.290 52.290 54.727 -2.437 RESID 100 (E): H 8.652 8.652 8.300 0.352 RESID 101 (D): N 126.109 126.109 123.349 2.760 RESID 101 (D): C 171.144 171.144 174.674 -3.530 RESID 101 (D): CA 51.419 51.419 52.061 -0.642 RESID 101 (D): H 9.317 9.317 8.227 1.090 RESID 102 (S): N 118.470 118.470 116.736 1.734 RESID 102 (S): C 171.596 171.596 176.619 -5.023 RESID 102 (S): CA 55.245 55.245 58.873 -3.628 RESID 102 (S): H 8.933 8.933 8.627 0.306 RESID 103 (V): N 123.179 123.179 122.597 0.582 RESID 103 (V): CA 61.450 61.450 65.335 -3.885 RESID 103 (V): H 8.148 8.148 8.754 -0.606 RESID 104 (I): C 169.576 169.576 176.085 -6.509 RESID 104 (I): CA 60.194 60.194 61.924 -1.730 RESID 105 (S): N 107.618 107.618 117.268 -9.650 RESID 105 (S): C 170.046 170.046 174.467 -4.421 RESID 105 (S): CA 52.550 52.550 56.539 -3.990 RESID 105 (S): H 6.988 6.988 7.729 -0.741 RESID 106 (L): N 120.137 120.137 122.256 -2.119 RESID 106 (L): H 8.313 8.313 7.546 0.767 RESID 107 (S): C 170.701 170.701 173.830 -3.129 RESID 107 (S): CA 54.540 54.540 58.079 -3.539 RESID 108 (G): N 107.603 107.603 114.693 -7.090 RESID 108 (G): C 173.128 173.128 172.965 0.163 RESID 108 (G): CA 41.287 41.287 45.376 -4.089 RESID 108 (G): H 8.717 8.717 7.974 0.743 RESID 109 (D): N 120.664 120.664 123.125 -2.461 RESID 109 (D): C 171.904 171.904 177.065 -5.161 RESID 109 (D): H 9.019 9.019 8.314 0.705 RESID 110 (H): N 116.324 116.324 116.347 -0.023 RESID 110 (H): H 9.283 9.283 8.593 0.690 RESID 111 (S): N 110.225 110.225 111.893 -1.668 RESID 111 (S): CA 54.681 54.681 56.775 -2.094 RESID 111 (S): H 7.156 7.156 7.530 -0.374 RESID 112 (I): N 117.053 117.053 117.203 -0.150 RESID 112 (I): C 171.419 171.419 175.330 -3.911 RESID 112 (I): CA 57.239 57.239 61.464 -4.225 RESID 112 (I): H 7.837 7.837 8.426 -0.589 RESID 113 (I): N 121.032 121.032 116.029 5.003 RESID 113 (I): C 173.604 173.604 176.598 -2.994 RESID 113 (I): CA 58.318 58.318 59.875 -1.557 RESID 113 (I): H 7.592 7.592 7.884 -0.292 RESID 114 (G): N 112.661 112.661 113.105 -0.444 RESID 114 (G): C 169.739 169.739 174.560 -4.821 RESID 114 (G): CA 41.910 41.910 45.327 -3.417 RESID 114 (G): H 9.575 9.575 8.735 0.840 RESID 115 (R): N 118.398 118.398 121.722 -3.324 RESID 115 (R): C 171.079 171.079 175.314 -4.235 RESID 115 (R): CA 51.663 51.663 54.035 -2.372 RESID 115 (R): H 7.464 7.464 7.445 0.019 RESID 116 (T): N 112.218 112.218 113.676 -1.458 RESID 116 (T): C 169.821 169.821 174.389 -4.568 RESID 116 (T): CA 59.633 59.633 60.869 -1.236 RESID 116 (T): H 6.677 6.677 8.531 -1.854 RESID 117 (L): N 129.477 129.477 129.310 0.167 RESID 117 (L): C 171.126 171.126 175.408 -4.282 RESID 117 (L): CA 50.415 50.415 53.983 -3.568 RESID 117 (L): H 8.799 8.799 8.907 -0.108 RESID 118 (V): N 125.091 125.091 127.056 -1.965 RESID 118 (V): C 170.267 170.267 174.983 -4.716 RESID 118 (V): CA 58.139 58.139 61.175 -3.036 RESID 118 (V): H 8.906 8.906 8.792 0.114 RESID 119 (V): N 120.716 120.716 127.500 -6.784 RESID 119 (V): C 171.175 171.175 173.579 -2.404 RESID 119 (V): CA 55.271 55.271 61.022 -5.751 RESID 119 (V): H 7.982 7.982 8.092 -0.110 RESID 120 (H): N 125.052 125.052 127.056 -2.004 RESID 120 (H): C 172.599 172.599 173.761 -1.162 RESID 120 (H): CA 53.394 53.394 54.212 -0.818 RESID 120 (H): H 8.935 8.935 8.433 0.502 RESID 121 (E): N 121.453 121.453 122.743 -1.290 RESID 121 (E): C 172.304 172.304 176.080 -3.776 RESID 121 (E): CA 56.090 56.090 56.741 -0.651 RESID 121 (E): H 9.178 9.178 7.774 1.404 RESID 122 (K): N 115.248 115.248 121.462 -6.214 RESID 122 (K): C 171.523 171.523 174.041 -2.518 RESID 122 (K): CA 50.619 50.619 55.062 -4.443 RESID 122 (K): H 8.478 8.478 8.018 0.460 RESID 123 (A): N 120.866 120.866 122.699 -1.833 RESID 123 (A): C 173.219 173.219 175.675 -2.456 RESID 123 (A): CA 48.850 48.850 52.834 -3.985 RESID 123 (A): H 7.796 7.796 8.404 -0.608 RESID 124 (D): N 121.799 121.799 123.134 -1.335 RESID 124 (D): C 174.458 174.458 173.942 0.516 RESID 124 (D): CA 49.408 49.408 53.185 -3.777 RESID 124 (D): H 10.165 10.165 8.284 1.881 RESID 125 (D): N 129.369 129.369 126.541 2.828 RESID 125 (D): C 175.231 175.231 175.607 -0.376 RESID 125 (D): CA 50.939 50.939 53.146 -2.207 RESID 125 (D): H 10.055 10.055 8.202 1.853 RESID 126 (L): N 117.190 117.190 123.928 -6.738 RESID 126 (L): C 173.964 173.964 178.846 -4.882 RESID 126 (L): H 10.483 10.483 8.649 1.834 RESID 127 (G): N 103.809 103.809 105.112 -1.303 RESID 127 (G): CA 42.878 42.878 46.686 -3.808 RESID 127 (G): H 8.637 8.637 8.420 0.217 RESID 128 (K): N 118.290 118.290 121.192 -2.902 RESID 128 (K): CA 51.740 51.740 57.347 -5.607 RESID 128 (K): H 7.158 7.158 7.868 -0.710 RESID 129 (G): N 108.507 108.507 106.952 1.555 RESID 129 (G): C 171.524 171.524 174.786 -3.262 RESID 129 (G): CA 42.113 42.113 46.545 -4.432 RESID 129 (G): H 8.913 8.913 7.455 1.458 RESID 130 (G): N 108.537 108.537 111.222 -2.685 RESID 130 (G): C 169.994 169.994 173.056 -3.062 RESID 130 (G): CA 42.419 42.419 45.282 -2.863 RESID 130 (G): H 8.723 8.723 8.308 0.415 RESID 131 (N): N 111.951 111.951 119.281 -7.330 RESID 131 (N): C 172.236 172.236 175.225 -2.989 RESID 131 (N): H 7.152 7.152 8.052 -0.900 RESID 132 (E): N 120.461 120.461 118.594 1.867 RESID 132 (E): C 171.084 171.084 177.481 -6.397 RESID 132 (E): H 8.935 8.935 8.730 0.205 RESID 133 (E): N 120.137 120.137 118.290 1.847 RESID 133 (E): C 176.239 176.239 178.303 -2.064 RESID 133 (E): H 8.775 8.775 8.467 0.308 RESID 134 (S): N 114.981 114.981 116.478 -1.497 RESID 134 (S): CA 59.046 59.046 61.756 -2.710 RESID 134 (S): H 8.117 8.117 8.263 -0.146 RESID 135 (T): N 102.263 102.263 115.781 -13.518 RESID 135 (T): C 172.804 172.804 175.036 -2.232 RESID 135 (T): CA 60.029 60.029 64.174 -4.145 RESID 135 (T): H 7.206 7.206 7.831 -0.625 RESID 136 (K): N 122.108 122.108 119.277 2.831 RESID 136 (K): H 7.884 7.884 7.564 0.320 RESID 137 (T): N 105.718 105.718 114.006 -8.288 RESID 137 (T): H 8.630 8.630 7.992 0.638 RESID 138 (G): N 111.372 111.372 108.640 2.732 RESID 138 (G): CA 42.483 42.483 45.197 -2.714 RESID 138 (G): H 7.426 7.426 7.855 -0.429 RESID 139 (N): N 107.496 107.496 118.921 -11.425 RESID 139 (N): H 7.545 7.545 7.662 -0.117 RESID 140 (A): N 114.542 114.542 126.724 -12.182 RESID 140 (A): C 173.571 173.571 176.082 -2.511 RESID 140 (A): H 6.368 6.368 8.121 -1.753 RESID 141 (G): N 105.287 105.287 106.868 -1.581 RESID 141 (G): C 173.542 173.542 175.360 -1.818 RESID 141 (G): H 8.271 8.271 8.437 -0.166 RESID 142 (S): N 118.771 118.771 120.571 -1.800 RESID 142 (S): C 170.188 170.188 175.870 -5.682 RESID 142 (S): H 9.196 9.196 8.129 1.067 RESID 143 (R): N 120.189 120.189 117.349 2.840 RESID 143 (R): C 171.596 171.596 178.203 -6.607 RESID 143 (R): H 8.943 8.943 8.377 0.566 RESID 144 (L): N 122.907 122.907 121.516 1.391 RESID 144 (L): C 174.393 174.393 175.964 -1.571 RESID 144 (L): CA 53.375 53.375 57.060 -3.685 RESID 144 (L): H 8.395 8.395 8.093 0.302 RESID 145 (A): N 114.159 114.159 118.244 -4.085 RESID 145 (A): C 171.752 171.752 175.197 -3.445 RESID 145 (A): CA 48.129 48.129 51.459 -3.330 RESID 145 (A): H 7.356 7.356 7.447 -0.091 RESID 146 (C): N 110.738 110.738 120.131 -9.393 RESID 146 (C): C 170.087 170.087 174.070 -3.983 RESID 146 (C): CA 51.077 51.077 57.589 -6.512 RESID 146 (C): H 9.008 9.008 8.322 0.686 RESID 147 (G): N 106.461 106.461 110.043 -3.582 RESID 147 (G): C 167.909 167.909 172.427 -4.518 RESID 147 (G): CA 42.674 42.674 45.193 -2.519 RESID 147 (G): H 8.018 8.018 8.231 -0.213 RESID 148 (V): N 124.054 124.054 121.544 2.510 RESID 148 (V): C 172.084 172.084 175.226 -3.142 RESID 148 (V): CA 59.635 59.635 61.860 -2.225 RESID 148 (V): H 8.434 8.434 8.674 -0.240 RESID 149 (I): N 126.918 126.918 127.381 -0.463 RESID 149 (I): C 171.804 171.804 174.473 -2.669 RESID 149 (I): CA 59.184 59.184 59.137 0.047 RESID 149 (I): H 8.613 8.613 8.850 -0.237 RESID 150 (G): N 116.493 116.493 113.528 2.965 RESID 150 (G): C 170.188 170.188 172.377 -2.189 RESID 150 (G): CA 40.120 40.120 44.488 -4.368 RESID 150 (G): H 9.283 9.283 8.179 1.104 RESID 151 (I): N 120.189 120.189 118.937 1.252 RESID 151 (I): C 172.231 172.231 174.844 -2.613 RESID 151 (I): CA 60.372 60.372 61.728 -1.356 RESID 151 (I): H 8.943 8.943 8.530 0.413 RESID 152 (A): N 129.719 129.719 130.990 -1.271 RESID 152 (A): CA 46.772 46.772 51.128 -4.356 RESID 152 (A): H 8.170 8.170 8.208 -0.038 N HA C CA CB H RESID 3 (K): 8.219 ----- -2.613 -3.147 ----- 1.226 RESID 4 (A): 1.935 ----- -2.884 -3.841 ----- 0.475 RESID 5 (V): 1.390 ----- -6.490 -4.642 ----- 0.757 RESID 6 (A): -5.075 ----- -4.440 -2.566 ----- 1.020 RESID 7 (V): 3.645 ----- -2.588 -1.262 ----- 1.197 RESID 8 (L): -2.093 ----- -3.058 -3.243 ----- 0.393 RESID 9 (K): -0.028 ----- -2.201 -4.548 ----- 0.335 RESID 10 (G): -0.770 ----- -3.364 -2.732 ----- 1.066 RESID 11 (D): 0.409 ----- -3.829 -4.654 ----- 0.064 RESID 12 (G): 2.910 ----- ----- -1.860 ----- -0.073 RESID 13 (P): ----- ----- -1.804 ----- ----- ----- RESID 14 (V): -4.494 ----- -1.702 -1.499 ----- -0.786 RESID 15 (Q): -4.321 ----- -3.102 -3.755 ----- -0.946 RESID 16 (G): -4.960 ----- -4.207 -1.857 ----- 0.015 RESID 17 (I): 5.796 ----- -2.264 -0.649 ----- -0.551 RESID 18 (I): 3.239 ----- -4.444 -5.701 ----- 0.673 RESID 19 (N): -2.206 ----- -4.533 -1.763 ----- 0.892 RESID 20 (F): -5.896 ----- -1.263 -4.693 ----- 0.094 RESID 21 (E): -3.225 ----- -5.223 -1.147 ----- 0.939 RESID 22 (Q): 7.654 ----- ----- -3.516 ----- 0.727 RESID 23 (K): 7.493 ----- ----- 2.635 ----- 0.877 RESID 24 (E): ----- ----- ----- -7.787 ----- ----- RESID 25 (S): ----- ----- ----- -1.672 ----- ----- RESID 27 (G): 1.937 ----- ----- -2.207 ----- 0.054 RESID 28 (P): ----- ----- -3.184 ----- ----- ----- RESID 29 (V): -4.601 ----- -3.678 -4.736 ----- 0.134 RESID 30 (K): -0.711 ----- -2.956 -1.349 ----- 1.175 RESID 31 (V): 9.586 ----- -1.619 -2.365 ----- 2.149 RESID 32 (W): 3.117 ----- -5.794 -2.726 ----- 0.576 RESID 33 (G): 0.141 ----- -3.909 -3.960 ----- 0.080 RESID 34 (S): -3.915 ----- -3.317 -3.142 ----- -0.410 RESID 35 (I): 1.591 ----- -3.959 -2.650 ----- 0.211 RESID 36 (K): -0.410 ----- -3.482 -2.386 ----- 0.971 RESID 37 (G): -3.278 ----- -1.281 -2.741 ----- -0.156 RESID 38 (L): 0.207 ----- -2.703 -4.353 ----- -0.295 RESID 39 (T): -3.372 ----- -0.917 -4.704 ----- 0.419 RESID 40 (E): 0.556 ----- -0.799 -1.816 ----- 0.590 RESID 41 (G): 4.755 ----- -2.282 -5.667 ----- 0.258 RESID 42 (L): -3.974 ----- -0.502 -3.315 ----- -0.237 RESID 43 (H): -3.612 ----- -2.760 -5.049 ----- 0.973 RESID 44 (G): -4.016 ----- -4.634 -1.644 ----- 0.489 RESID 45 (F): 6.800 ----- ----- -5.914 ----- 0.376 RESID 46 (H): -0.658 ----- -1.397 -5.543 ----- -0.072 RESID 47 (V): 2.013 ----- -0.552 -1.900 ----- 1.079 RESID 48 (H): 15.901 ----- -2.692 -1.490 ----- 1.763 RESID 49 (E): -6.001 ----- -3.196 1.846 ----- -0.459 RESID 50 (F): -13.634 ----- 0.373 -4.577 ----- 0.711 RESID 51 (G): 10.216 ----- -4.965 ----- ----- 2.546 RESID 52 (D): -7.694 ----- ----- -3.584 ----- -2.147 RESID 53 (N): 10.090 ----- ----- -4.689 ----- 0.790 RESID 54 (T): ----- ----- -6.066 ----- ----- ----- RESID 55 (A): 6.553 ----- -2.809 -5.090 ----- 0.723 RESID 56 (G): 0.734 ----- -1.491 -3.166 ----- -0.488 RESID 57 (C): -6.964 ----- -0.858 -8.429 ----- 0.316 RESID 58 (T): 1.485 ----- ----- -7.395 ----- 0.059 RESID 59 (S): ----- ----- -4.773 -4.972 ----- ----- RESID 60 (A): -2.238 ----- ----- -1.897 ----- -1.806 RESID 61 (G): -6.814 ----- ----- -2.823 ----- -0.047 RESID 62 (P): ----- ----- -3.247 ----- ----- ----- RESID 63 (H): -7.741 ----- ----- -4.884 ----- -1.037 RESID 64 (F): ----- ----- -1.241 ----- ----- ----- RESID 65 (N): 1.485 ----- ----- -2.025 ----- 1.308 RESID 67 (L): -0.026 ----- -4.789 -6.659 ----- 0.004 RESID 68 (S): -1.121 ----- ----- -3.479 ----- -0.269 RESID 69 (R): -0.138 ----- -2.747 -4.599 ----- 0.391 RESID 70 (K): 1.010 ----- -7.015 -7.429 ----- 0.416 RESID 71 (H): -5.454 ----- -4.133 -6.321 ----- -1.171 RESID 72 (G): 10.579 ----- -3.649 -3.684 ----- -0.592 RESID 73 (G): -0.757 ----- ----- -3.001 ----- 0.377 RESID 74 (P): ----- ----- -1.308 ----- ----- ----- RESID 75 (K): 1.229 ----- -1.646 -3.284 ----- 0.844 RESID 76 (D): -0.269 ----- -2.945 -4.173 ----- -0.223 RESID 77 (E): -3.090 ----- -1.230 -1.211 ----- 0.412 RESID 78 (E): 0.202 ----- -7.004 -5.030 ----- -0.082 RESID 79 (R): -2.198 ----- -2.274 -6.313 ----- -1.592 RESID 80 (H): 2.931 ----- ----- -6.462 ----- -0.028 RESID 81 (V): ----- ----- -2.326 ----- ----- ----- RESID 82 (G): -18.844 ----- -2.441 -3.107 ----- 0.111 RESID 83 (D): -0.677 ----- -5.251 -0.841 ----- -0.861 RESID 84 (L): -2.389 ----- -3.123 -4.200 ----- -1.368 RESID 85 (G): -3.998 ----- -4.607 -2.627 ----- -0.441 RESID 86 (N): -0.987 ----- 0.673 -3.277 ----- -0.458 RESID 87 (V): -5.843 ----- -2.295 -4.787 ----- 0.913 RESID 88 (T): -3.298 ----- -2.467 -3.531 ----- 0.258 RESID 89 (A): 1.028 ----- -0.770 -3.972 ----- 1.356 RESID 90 (D): 5.716 ----- -2.231 -5.781 ----- -0.081 RESID 91 (K): -6.001 ----- -1.904 -3.523 ----- 0.014 RESID 92 (D): 4.918 ----- -2.158 -2.500 ----- 0.094 RESID 93 (G): 0.885 ----- -2.919 -1.933 ----- 0.362 RESID 94 (V): -1.372 ----- -0.739 -2.150 ----- 0.125 RESID 95 (A): 1.517 ----- -3.994 -3.611 ----- 2.027 RESID 96 (D): 0.000 ----- -3.760 ----- ----- -0.037 RESID 97 (V): 3.600 ----- -0.826 -2.445 ----- -0.238 RESID 98 (S): 2.053 ----- -4.221 -1.739 ----- 0.374 RESID 99 (I): 2.066 ----- -2.393 -1.765 ----- 1.604 RESID 100 (E): 5.345 ----- -2.394 -2.437 ----- 0.352 RESID 101 (D): 2.760 ----- -3.530 -0.642 ----- 1.090 RESID 102 (S): 1.734 ----- -5.023 -3.628 ----- 0.306 RESID 103 (V): 0.582 ----- ----- -3.885 ----- -0.606 RESID 104 (I): ----- ----- -6.509 -1.730 ----- ----- RESID 105 (S): -9.650 ----- -4.421 -3.990 ----- -0.741 RESID 106 (L): -2.119 ----- ----- ----- ----- 0.767 RESID 107 (S): ----- ----- -3.129 -3.539 ----- ----- RESID 108 (G): -7.090 ----- 0.163 -4.089 ----- 0.743 RESID 109 (D): -2.461 ----- -5.161 ----- ----- 0.705 RESID 110 (H): -0.023 ----- ----- ----- ----- 0.690 RESID 111 (S): -1.668 ----- ----- -2.094 ----- -0.374 RESID 112 (I): -0.150 ----- -3.911 -4.225 ----- -0.589 RESID 113 (I): 5.003 ----- -2.994 -1.557 ----- -0.292 RESID 114 (G): -0.444 ----- -4.821 -3.417 ----- 0.840 RESID 115 (R): -3.324 ----- -4.235 -2.372 ----- 0.019 RESID 116 (T): -1.458 ----- -4.568 -1.236 ----- -1.854 RESID 117 (L): 0.167 ----- -4.282 -3.568 ----- -0.108 RESID 118 (V): -1.965 ----- -4.716 -3.036 ----- 0.114 RESID 119 (V): -6.784 ----- -2.404 -5.751 ----- -0.110 RESID 120 (H): -2.004 ----- -1.162 -0.818 ----- 0.502 RESID 121 (E): -1.290 ----- -3.776 -0.651 ----- 1.404 RESID 122 (K): -6.214 ----- -2.518 -4.443 ----- 0.460 RESID 123 (A): -1.833 ----- -2.456 -3.985 ----- -0.608 RESID 124 (D): -1.335 ----- 0.516 -3.777 ----- 1.881 RESID 125 (D): 2.828 ----- -0.376 -2.207 ----- 1.853 RESID 126 (L): -6.738 ----- -4.882 ----- ----- 1.834 RESID 127 (G): -1.303 ----- ----- -3.808 ----- 0.217 RESID 128 (K): -2.902 ----- ----- -5.607 ----- -0.710 RESID 129 (G): 1.555 ----- -3.262 -4.432 ----- 1.458 RESID 130 (G): -2.685 ----- -3.062 -2.863 ----- 0.415 RESID 131 (N): -7.330 ----- -2.989 ----- ----- -0.900 RESID 132 (E): 1.867 ----- -6.397 ----- ----- 0.205 RESID 133 (E): 1.847 ----- -2.064 ----- ----- 0.308 RESID 134 (S): -1.497 ----- ----- -2.710 ----- -0.146 RESID 135 (T): -13.518 ----- -2.232 -4.145 ----- -0.625 RESID 136 (K): 2.831 ----- ----- ----- ----- 0.320 RESID 137 (T): -8.288 ----- ----- ----- ----- 0.638 RESID 138 (G): 2.732 ----- ----- -2.714 ----- -0.429 RESID 139 (N): -11.425 ----- ----- ----- ----- -0.117 RESID 140 (A): -12.182 ----- -2.511 ----- ----- -1.753 RESID 141 (G): -1.581 ----- -1.818 ----- ----- -0.166 RESID 142 (S): -1.800 ----- -5.682 ----- ----- 1.067 RESID 143 (R): 2.840 ----- -6.607 ----- ----- 0.566 RESID 144 (L): 1.391 ----- -1.571 -3.685 ----- 0.302 RESID 145 (A): -4.085 ----- -3.445 -3.330 ----- -0.091 RESID 146 (C): -9.393 ----- -3.983 -6.512 ----- 0.686 RESID 147 (G): -3.582 ----- -4.518 -2.519 ----- -0.213 RESID 148 (V): 2.510 ----- -3.142 -2.225 ----- -0.240 RESID 149 (I): -0.463 ----- -2.669 0.047 ----- -0.237 RESID 150 (G): 2.965 ----- -2.189 -4.368 ----- 1.104 RESID 151 (I): 1.252 ----- -2.613 -1.356 ----- 0.413 RESID 152 (A): -1.271 ----- ----- -4.356 ----- -0.038 DATA CS_STAT_INFO N RMS: 5.082 ppm Count: 136 Average Difference: 0.818 +/- 5.034 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.478 ppm Count: 120 Average Difference: 3.072 +/- 1.637 ppm DATA CS_STAT_INFO CA RMS: 3.811 ppm Count: 125 Average Difference: 3.363 +/- 1.801 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.845 ppm Count: 136 Average Difference: -0.232 +/- 0.816 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.741 -3.602 RESID 3 (K): N 123.998 123.998 119.439 4.559 RESID 3 (K): C 171.607 171.607 174.037 -2.430 RESID 3 (K): CA 51.178 51.178 55.080 -3.902 RESID 3 (K): H 8.666 8.666 7.866 0.800 RESID 4 (A): N 123.295 123.295 122.441 0.854 RESID 4 (A): C 172.145 172.145 175.394 -3.249 RESID 4 (A): CA 47.504 47.504 50.550 -3.046 RESID 4 (A): H 9.116 9.116 8.392 0.724 RESID 5 (V): N 121.466 121.466 115.292 6.174 RESID 5 (V): C 167.836 167.836 173.869 -6.033 RESID 5 (V): CA 56.875 56.875 60.691 -3.816 RESID 5 (V): H 9.545 9.545 8.134 1.411 RESID 6 (A): N 125.984 125.984 128.775 -2.791 RESID 6 (A): C 171.607 171.607 176.114 -4.507 RESID 6 (A): CA 47.471 47.471 50.761 -3.290 RESID 6 (A): H 9.177 9.177 8.336 0.841 RESID 7 (V): N 123.600 123.600 121.156 2.444 RESID 7 (V): C 172.244 172.244 174.756 -2.512 RESID 7 (V): CA 58.476 58.476 61.351 -2.875 RESID 7 (V): H 9.116 9.116 8.356 0.760 RESID 8 (L): N 126.455 126.455 127.335 -0.880 RESID 8 (L): C 172.557 172.557 176.382 -3.825 RESID 8 (L): CA 51.052 51.052 53.579 -2.527 RESID 8 (L): H 8.916 8.916 8.533 0.383 RESID 9 (K): N 120.820 120.820 121.413 -0.593 RESID 9 (K): C 172.509 172.509 175.428 -2.919 RESID 9 (K): CA 51.897 51.897 55.545 -3.648 RESID 9 (K): H 8.315 8.315 8.346 -0.031 RESID 10 (G): N 111.249 111.249 112.083 -0.834 RESID 10 (G): C 169.847 169.847 172.696 -2.849 RESID 10 (G): CA 42.275 42.275 45.087 -2.812 RESID 10 (G): H 8.968 8.968 8.280 0.688 RESID 11 (D): N 120.904 120.904 121.675 -0.771 RESID 11 (D): C 173.132 173.132 176.464 -3.332 RESID 11 (D): CA 51.317 51.317 54.258 -2.942 RESID 11 (D): H 8.745 8.745 8.104 0.641 RESID 12 (G): N 109.862 109.862 112.100 -2.238 RESID 12 (G): CA 41.200 41.200 44.011 -2.811 RESID 12 (G): H 7.985 7.985 8.497 -0.512 RESID 13 (P): C 173.640 173.640 175.954 -2.314 RESID 14 (V): N 120.414 120.414 119.019 1.395 RESID 14 (V): C 172.804 172.804 175.135 -2.331 RESID 14 (V): CA 59.884 59.884 60.066 -0.182 RESID 14 (V): H 7.476 7.476 8.169 -0.693 RESID 15 (Q): N 122.664 122.664 125.985 -3.321 RESID 15 (Q): C 171.168 171.168 174.989 -3.821 RESID 15 (Q): CA 50.679 50.679 54.871 -4.192 RESID 15 (Q): H 7.938 7.938 8.981 -1.043 RESID 16 (G): N 107.018 107.018 109.813 -2.795 RESID 16 (G): C 167.726 167.726 171.841 -4.115 RESID 16 (G): CA 43.625 43.625 45.248 -1.623 RESID 16 (G): H 8.288 8.288 8.346 -0.058 RESID 17 (I): N 120.248 120.248 115.734 4.514 RESID 17 (I): C 171.194 171.194 173.414 -2.220 RESID 17 (I): CA 58.497 58.497 59.663 -1.166 RESID 17 (I): H 7.948 7.948 7.856 0.092 RESID 18 (I): N 125.851 125.851 123.404 2.447 RESID 18 (I): C 168.889 168.889 174.066 -5.177 RESID 18 (I): CA 53.431 53.431 58.522 -5.091 RESID 18 (I): H 8.725 8.725 8.007 0.718 RESID 19 (N): N 123.256 123.256 126.024 -2.768 RESID 19 (N): C 168.903 168.903 173.873 -4.970 RESID 19 (N): CA 49.088 49.088 51.182 -2.094 RESID 19 (N): H 8.727 8.727 8.008 0.719 RESID 20 (F): N 113.849 113.849 117.826 -3.977 RESID 20 (F): C 173.219 173.219 174.764 -1.545 RESID 20 (F): CA 52.058 52.058 56.874 -4.816 RESID 20 (F): H 8.399 8.399 8.070 0.329 RESID 21 (E): N 121.454 121.454 123.035 -1.581 RESID 21 (E): C 170.280 170.280 174.837 -4.557 RESID 21 (E): CA 53.044 53.044 55.325 -2.281 RESID 21 (E): H 9.526 9.526 8.472 1.054 RESID 22 (Q): N 130.340 130.340 123.536 6.804 RESID 22 (Q): CA 51.180 51.180 55.321 -4.141 RESID 22 (Q): H 9.305 9.305 8.507 0.798 RESID 23 (K): N 128.657 128.657 123.312 5.345 RESID 23 (K): CA 57.241 57.241 57.530 -0.289 RESID 23 (K): H 9.088 9.088 7.948 1.140 RESID 24 (E): CA 51.392 51.392 58.033 -6.641 RESID 25 (S): CA 58.078 58.078 59.320 -1.242 RESID 27 (G): N 108.125 108.125 112.732 -4.607 RESID 27 (G): CA 42.925 42.925 44.813 -1.888 RESID 27 (G): H 8.032 8.032 8.693 -0.661 RESID 28 (P): C 173.128 173.128 175.875 -2.747 RESID 29 (V): N 121.267 121.267 126.346 -5.079 RESID 29 (V): C 172.198 172.198 175.519 -3.321 RESID 29 (V): CA 57.720 57.720 62.003 -4.283 RESID 29 (V): H 9.089 9.089 8.047 1.042 RESID 30 (K): N 127.589 127.589 129.677 -2.088 RESID 30 (K): C 172.098 172.098 174.726 -2.628 RESID 30 (K): CA 52.642 52.642 55.145 -2.503 RESID 30 (K): H 9.200 9.200 8.593 0.607 RESID 31 (V): N 126.037 126.037 115.325 10.712 RESID 31 (V): C 172.244 172.244 173.170 -0.926 RESID 31 (V): CA 57.139 57.139 58.830 -1.691 RESID 31 (V): H 9.282 9.282 6.929 2.353 RESID 32 (W): N 125.414 125.414 121.026 4.388 RESID 32 (W): C 170.156 170.156 175.548 -5.392 RESID 32 (W): CA 53.137 53.137 56.297 -3.160 RESID 32 (W): H 8.983 8.983 8.448 0.535 RESID 33 (G): N 107.848 107.848 108.688 -0.840 RESID 33 (G): C 168.400 168.400 172.296 -3.896 RESID 33 (G): CA 41.567 41.567 45.290 -3.723 RESID 33 (G): H 8.360 8.360 8.474 -0.114 RESID 34 (S): N 114.377 114.377 117.504 -3.127 RESID 34 (S): C 169.618 169.618 173.259 -3.641 RESID 34 (S): CA 53.875 53.875 56.249 -2.374 RESID 34 (S): H 7.838 7.838 8.083 -0.245 RESID 35 (I): N 123.149 123.149 122.247 0.902 RESID 35 (I): C 169.713 169.713 174.887 -5.174 RESID 35 (I): CA 56.769 56.769 59.074 -2.305 RESID 35 (I): H 8.496 8.496 8.078 0.418 RESID 36 (K): N 123.803 123.803 126.332 -2.529 RESID 36 (K): C 172.260 172.260 175.591 -3.331 RESID 36 (K): CA 51.150 51.150 55.325 -4.175 RESID 36 (K): H 9.091 9.091 8.978 0.113 RESID 37 (G): N 105.495 105.495 111.384 -5.889 RESID 37 (G): C 171.641 171.641 172.775 -1.134 RESID 37 (G): CA 42.361 42.361 42.969 -0.608 RESID 37 (G): H 8.237 8.237 8.784 -0.547 RESID 38 (L): N 120.966 120.966 119.476 1.490 RESID 38 (L): C 174.112 174.112 177.128 -3.016 RESID 38 (L): CA 50.471 50.471 53.685 -3.214 RESID 38 (L): H 8.156 8.156 8.487 -0.331 RESID 39 (T): N 110.363 110.363 118.258 -7.895 RESID 39 (T): C 173.102 173.102 174.331 -1.229 RESID 39 (T): CA 58.194 58.194 62.931 -4.737 RESID 39 (T): H 8.660 8.660 8.499 0.161 RESID 40 (E): N 125.818 125.818 125.405 0.413 RESID 40 (E): C 173.134 173.134 174.463 -1.329 RESID 40 (E): CA 54.356 54.356 55.822 -1.466 RESID 40 (E): H 8.804 8.804 7.960 0.844 RESID 41 (G): N 113.875 113.875 106.800 7.075 RESID 41 (G): C 170.046 170.046 173.121 -3.075 RESID 41 (G): CA 40.054 40.054 45.253 -5.199 RESID 41 (G): H 8.763 8.763 8.350 0.413 RESID 42 (L): N 120.137 120.137 121.772 -1.635 RESID 42 (L): C 174.218 174.218 175.922 -1.704 RESID 42 (L): CA 52.155 52.155 54.997 -2.842 RESID 42 (L): H 8.313 8.313 8.475 -0.162 RESID 43 (H): N 114.385 114.385 116.754 -2.369 RESID 43 (H): C 171.504 171.504 173.932 -2.428 RESID 43 (H): CA 50.985 50.985 55.701 -4.716 RESID 43 (H): H 8.712 8.712 8.141 0.571 RESID 44 (G): N 108.872 108.872 110.264 -1.392 RESID 44 (G): C 168.656 168.656 173.434 -4.778 RESID 44 (G): CA 44.195 44.195 44.029 0.167 RESID 44 (G): H 8.875 8.875 8.275 0.600 RESID 45 (F): N 126.439 126.439 123.900 2.539 RESID 45 (F): CA 53.098 53.098 54.966 -1.868 RESID 45 (F): H 8.111 8.111 7.619 0.492 RESID 46 (H): N 115.353 115.353 119.167 -3.814 RESID 46 (H): C 172.415 172.415 173.855 -1.440 RESID 46 (H): CA 49.206 49.206 53.814 -4.608 RESID 46 (H): H 8.107 8.107 9.636 -1.529 RESID 47 (V): N 120.548 120.548 121.117 -0.569 RESID 47 (V): C 173.900 173.900 174.083 -0.183 RESID 47 (V): CA 58.792 58.792 61.926 -3.134 RESID 47 (V): H 9.366 9.366 7.836 1.530 RESID 48 (H): N 129.236 129.236 124.031 5.205 RESID 48 (H): C 171.084 171.084 173.233 -2.149 RESID 48 (H): CA 52.756 52.756 55.252 -2.496 RESID 48 (H): H 10.210 10.210 8.763 1.447 RESID 49 (E): N 118.119 118.119 124.340 -6.221 RESID 49 (E): C 171.635 171.635 175.958 -4.323 RESID 49 (E): CA 57.759 57.759 56.258 1.501 RESID 49 (E): H 8.492 8.492 8.798 -0.306 RESID 50 (F): N 110.329 110.329 118.366 -8.037 RESID 50 (F): C 175.252 175.252 174.040 1.212 RESID 50 (F): CA 52.900 52.900 58.581 -5.681 RESID 50 (F): H 8.580 8.580 9.233 -0.653 RESID 51 (G): N 119.251 119.251 106.193 13.058 RESID 51 (G): C 168.248 168.248 172.377 -4.129 RESID 51 (G): H 10.208 10.208 7.697 2.511 RESID 52 (D): N 114.958 114.958 118.024 -3.066 RESID 52 (D): CA 48.891 48.891 54.475 -5.584 RESID 52 (D): H 5.834 5.834 8.381 -2.547 RESID 53 (N): N 128.224 128.224 119.344 8.880 RESID 53 (N): CA 48.233 48.233 51.725 -3.492 RESID 53 (N): H 9.360 9.360 8.259 1.101 RESID 54 (T): C 168.656 168.656 174.325 -5.669 RESID 55 (A): N 126.661 126.661 121.785 4.876 RESID 55 (A): C 174.185 174.185 176.210 -2.025 RESID 55 (A): CA 46.155 46.155 51.807 -5.652 RESID 55 (A): H 8.390 8.390 8.041 0.349 RESID 56 (G): N 107.903 107.903 106.487 1.416 RESID 56 (G): C 171.578 171.578 173.379 -1.801 RESID 56 (G): CA 42.580 42.580 45.365 -2.785 RESID 56 (G): H 7.282 7.282 7.495 -0.213 RESID 57 (C): N 117.952 117.952 124.657 -6.705 RESID 57 (C): C 175.209 175.209 175.364 -0.155 RESID 57 (C): CA 49.088 49.088 58.635 -9.546 RESID 57 (C): H 8.900 8.900 8.694 0.206 RESID 58 (T): N 119.852 119.852 119.665 0.187 RESID 58 (T): CA 58.239 58.239 65.656 -7.417 RESID 58 (T): H 8.505 8.505 8.084 0.421 RESID 59 (S): C 170.763 170.763 175.553 -4.790 RESID 59 (S): CA 55.609 55.609 61.124 -5.515 RESID 60 (A): N 119.753 119.753 121.044 -1.291 RESID 60 (A): CA 49.940 49.940 52.358 -2.417 RESID 60 (A): H 6.898 6.898 8.201 -1.303 RESID 61 (G): N 101.351 101.351 108.338 -6.987 RESID 61 (G): CA 42.805 42.805 47.542 -4.737 RESID 61 (G): H 7.730 7.730 7.556 0.174 RESID 62 (P): C 172.276 172.276 175.394 -3.118 RESID 63 (H): N 115.023 115.023 115.010 0.013 RESID 63 (H): CA 52.119 52.119 56.287 -4.168 RESID 63 (H): H 7.474 7.474 8.094 -0.620 RESID 64 (F): C 171.731 171.731 173.336 -1.605 RESID 65 (N): N 126.978 126.978 122.593 4.385 RESID 65 (N): CA 47.753 47.753 49.951 -2.198 RESID 65 (N): H 9.426 9.426 8.415 1.011 RESID 67 (L): N 117.937 117.937 114.703 3.234 RESID 67 (L): C 172.580 172.580 177.956 -5.376 RESID 67 (L): CA 50.911 50.911 54.222 -3.311 RESID 67 (L): H 7.720 7.720 7.422 0.298 RESID 68 (S): N 110.842 110.842 117.252 -6.410 RESID 68 (S): CA 55.953 55.953 59.465 -3.512 RESID 68 (S): H 7.428 7.428 8.117 -0.689 RESID 69 (R): N 120.782 120.782 119.278 1.504 RESID 69 (R): C 173.381 173.381 177.242 -3.861 RESID 69 (R): CA 50.543 50.543 55.175 -4.632 RESID 69 (R): H 8.508 8.508 8.207 0.301 RESID 70 (K): N 118.055 118.055 121.620 -3.565 RESID 70 (K): C 169.994 169.994 176.478 -6.484 RESID 70 (K): CA 52.596 52.596 58.899 -6.303 RESID 70 (K): H 8.745 8.745 7.687 1.058 RESID 71 (H): N 111.871 111.871 115.092 -3.221 RESID 71 (H): C 171.534 171.534 173.709 -2.175 RESID 71 (H): CA 52.549 52.549 54.969 -2.420 RESID 71 (H): H 7.152 7.152 8.071 -0.919 RESID 72 (G): N 112.910 112.910 108.622 4.288 RESID 72 (G): C 168.634 168.634 173.626 -4.992 RESID 72 (G): CA 41.274 41.274 46.150 -4.876 RESID 72 (G): H 7.209 7.209 8.254 -1.045 RESID 73 (G): N 105.207 105.207 110.747 -5.540 RESID 73 (G): CA 41.221 41.221 43.403 -2.182 RESID 73 (G): H 8.789 8.789 7.959 0.830 RESID 74 (P): C 175.753 175.753 177.233 -1.480 RESID 75 (K): N 114.868 114.868 118.158 -3.290 RESID 75 (K): C 173.640 173.640 174.895 -1.255 RESID 75 (K): CA 51.103 51.103 57.173 -6.070 RESID 75 (K): H 8.651 8.651 8.199 0.452 RESID 76 (D): N 120.414 120.414 115.993 4.421 RESID 76 (D): C 172.557 172.557 174.299 -1.742 RESID 76 (D): CA 51.309 51.309 54.011 -2.702 RESID 76 (D): H 7.461 7.461 7.850 -0.389 RESID 77 (E): N 120.820 120.820 122.074 -1.254 RESID 77 (E): C 174.101 174.101 173.922 0.179 RESID 77 (E): CA 55.513 55.513 57.339 -1.826 RESID 77 (E): H 8.315 8.315 8.582 -0.267 RESID 78 (E): N 119.251 119.251 121.214 -1.963 RESID 78 (E): C 168.285 168.285 174.260 -5.975 RESID 78 (E): CA 52.078 52.078 56.352 -4.274 RESID 78 (E): H 8.109 8.109 8.600 -0.491 RESID 79 (R): N 118.991 118.991 118.225 0.766 RESID 79 (R): C 172.123 172.123 175.047 -2.924 RESID 79 (R): CA 51.074 51.074 54.828 -3.754 RESID 79 (R): H 6.999 6.999 8.280 -1.281 RESID 80 (H): N 118.000 118.000 116.494 1.506 RESID 80 (H): CA 49.953 49.953 55.999 -6.046 RESID 80 (H): H 8.355 8.355 8.974 -0.619 RESID 81 (V): C 173.460 173.460 175.057 -1.597 RESID 82 (G): N 97.322 97.322 112.708 -15.386 RESID 82 (G): C 170.370 170.370 172.954 -2.584 RESID 82 (G): CA 42.688 42.688 44.678 -1.990 RESID 82 (G): H 8.487 8.487 8.569 -0.082 RESID 83 (D): N 120.890 120.890 116.717 4.173 RESID 83 (D): C 168.737 168.737 173.636 -4.899 RESID 83 (D): CA 52.918 52.918 53.435 -0.517 RESID 83 (D): H 7.127 7.127 7.512 -0.385 RESID 84 (L): N 120.154 120.154 118.810 1.344 RESID 84 (L): C 173.212 173.212 176.048 -2.836 RESID 84 (L): CA 50.433 50.433 52.338 -1.905 RESID 84 (L): H 7.128 7.128 8.130 -1.002 RESID 85 (G): N 106.867 106.867 107.207 -0.340 RESID 85 (G): C 167.654 167.654 173.608 -5.954 RESID 85 (G): CA 43.011 43.011 45.712 -2.701 RESID 85 (G): H 8.260 8.260 8.666 -0.406 RESID 86 (N): N 117.454 117.454 119.465 -2.011 RESID 86 (N): C 173.942 173.942 174.053 -0.111 RESID 86 (N): CA 49.266 49.266 53.086 -3.820 RESID 86 (N): H 8.041 8.041 8.492 -0.451 RESID 87 (V): N 113.370 113.370 118.515 -5.145 RESID 87 (V): C 171.526 171.526 173.999 -2.473 RESID 87 (V): CA 55.708 55.708 60.150 -4.442 RESID 87 (V): H 8.960 8.960 8.073 0.887 RESID 88 (T): N 117.939 117.939 119.164 -1.225 RESID 88 (T): C 170.367 170.367 172.725 -2.358 RESID 88 (T): CA 58.694 58.694 60.121 -1.427 RESID 88 (T): H 8.681 8.681 8.248 0.433 RESID 89 (A): N 128.674 128.674 127.886 0.788 RESID 89 (A): C 174.480 174.480 175.028 -0.548 RESID 89 (A): CA 46.369 46.369 50.087 -3.718 RESID 89 (A): H 9.377 9.377 8.266 1.111 RESID 90 (D): N 124.235 124.235 121.437 2.798 RESID 90 (D): C 173.825 173.825 176.865 -3.040 RESID 90 (D): CA 49.347 49.347 52.359 -3.012 RESID 90 (D): H 8.455 8.455 8.078 0.377 RESID 91 (K): N 114.942 114.942 118.397 -3.455 RESID 91 (K): C 174.101 174.101 174.993 -0.892 RESID 91 (K): CA 55.279 55.279 57.415 -2.136 RESID 91 (K): H 8.231 8.231 8.511 -0.280 RESID 92 (D): N 119.251 119.251 118.309 0.942 RESID 92 (D): C 173.020 173.020 175.588 -2.568 RESID 92 (D): CA 51.127 51.127 53.120 -1.993 RESID 92 (D): H 8.109 8.109 7.619 0.490 RESID 93 (G): N 110.868 110.868 112.308 -1.440 RESID 93 (G): C 169.706 169.706 173.409 -3.703 RESID 93 (G): CA 43.763 43.763 45.428 -1.665 RESID 93 (G): H 8.405 8.405 8.734 -0.329 RESID 94 (V): N 118.755 118.755 124.960 -6.205 RESID 94 (V): C 173.510 173.510 174.209 -0.699 RESID 94 (V): CA 58.185 58.185 61.492 -3.307 RESID 94 (V): H 7.814 7.814 7.531 0.283 RESID 95 (A): N 131.313 131.313 129.775 1.538 RESID 95 (A): C 171.635 171.635 175.833 -4.198 RESID 95 (A): CA 46.914 46.914 50.041 -3.127 RESID 95 (A): H 9.763 9.763 9.026 0.737 RESID 96 (D): N 125.170 125.170 123.054 2.116 RESID 96 (D): C 172.336 172.336 175.847 -3.511 RESID 96 (D): H 8.515 8.515 8.231 0.284 RESID 97 (V): N 125.879 125.879 121.536 4.343 RESID 97 (V): C 173.488 173.488 176.130 -2.642 RESID 97 (V): CA 58.243 58.243 62.946 -4.703 RESID 97 (V): H 8.703 8.703 8.300 0.403 RESID 98 (S): N 123.017 123.017 122.002 1.015 RESID 98 (S): C 169.715 169.715 173.935 -4.220 RESID 98 (S): CA 55.068 55.068 57.339 -2.271 RESID 98 (S): H 8.784 8.784 8.416 0.368 RESID 99 (I): N 125.807 125.807 122.645 3.162 RESID 99 (I): C 171.321 171.321 175.088 -3.767 RESID 99 (I): CA 57.155 57.155 60.075 -2.920 RESID 99 (I): H 9.411 9.411 8.623 0.788 RESID 100 (E): N 124.068 124.068 119.808 4.260 RESID 100 (E): C 172.098 172.098 174.779 -2.681 RESID 100 (E): CA 52.290 52.290 54.949 -2.659 RESID 100 (E): H 8.652 8.652 7.869 0.783 RESID 101 (D): N 126.109 126.109 120.682 5.427 RESID 101 (D): C 171.144 171.144 175.672 -4.528 RESID 101 (D): CA 51.419 51.419 53.060 -1.641 RESID 101 (D): H 9.317 9.317 8.376 0.941 RESID 102 (S): N 118.470 118.470 116.078 2.392 RESID 102 (S): C 171.596 171.596 173.849 -2.253 RESID 102 (S): CA 55.245 55.245 59.683 -4.438 RESID 102 (S): H 8.933 8.933 8.619 0.314 RESID 103 (V): N 123.179 123.179 121.332 1.847 RESID 103 (V): CA 61.450 61.450 62.300 -0.850 RESID 103 (V): H 8.148 8.148 7.843 0.305 RESID 104 (I): C 169.576 169.576 174.986 -5.410 RESID 104 (I): CA 60.194 60.194 60.144 0.050 RESID 105 (S): N 107.618 107.618 116.226 -8.608 RESID 105 (S): C 170.046 170.046 174.732 -4.686 RESID 105 (S): CA 52.550 52.550 56.821 -4.271 RESID 105 (S): H 6.988 6.988 7.703 -0.715 RESID 106 (L): N 120.137 120.137 118.788 1.349 RESID 106 (L): H 8.313 8.313 8.420 -0.107 RESID 107 (S): C 170.701 170.701 173.126 -2.425 RESID 107 (S): CA 54.540 54.540 57.667 -3.127 RESID 108 (G): N 107.603 107.603 110.279 -2.676 RESID 108 (G): C 173.128 173.128 173.174 -0.046 RESID 108 (G): CA 41.287 41.287 43.453 -2.166 RESID 108 (G): H 8.717 8.717 7.631 1.086 RESID 109 (D): N 120.664 120.664 119.297 1.367 RESID 109 (D): C 171.904 171.904 176.842 -4.938 RESID 109 (D): H 9.019 9.019 9.024 -0.005 RESID 110 (H): N 116.324 116.324 116.541 -0.217 RESID 110 (H): H 9.283 9.283 9.214 0.069 RESID 111 (S): N 110.225 110.225 112.076 -1.851 RESID 111 (S): CA 54.681 54.681 56.989 -2.308 RESID 111 (S): H 7.156 7.156 7.952 -0.796 RESID 112 (I): N 117.053 117.053 122.850 -5.797 RESID 112 (I): C 171.419 171.419 176.100 -4.681 RESID 112 (I): CA 57.239 57.239 62.512 -5.273 RESID 112 (I): H 7.837 7.837 8.871 -1.034 RESID 113 (I): N 121.032 121.032 119.190 1.842 RESID 113 (I): C 173.604 173.604 177.165 -3.561 RESID 113 (I): CA 58.318 58.318 62.425 -4.107 RESID 113 (I): H 7.592 7.592 7.427 0.165 RESID 114 (G): N 112.661 112.661 115.838 -3.177 RESID 114 (G): C 169.739 169.739 173.538 -3.799 RESID 114 (G): CA 41.910 41.910 44.864 -2.954 RESID 114 (G): H 9.575 9.575 8.870 0.705 RESID 115 (R): N 118.398 118.398 120.156 -1.758 RESID 115 (R): C 171.079 171.079 175.107 -4.028 RESID 115 (R): CA 51.663 51.663 53.286 -1.623 RESID 115 (R): H 7.464 7.464 7.416 0.048 RESID 116 (T): N 112.218 112.218 112.443 -0.225 RESID 116 (T): C 169.821 169.821 173.609 -3.788 RESID 116 (T): CA 59.633 59.633 60.698 -1.065 RESID 116 (T): H 6.677 6.677 8.112 -1.435 RESID 117 (L): N 129.477 129.477 123.737 5.740 RESID 117 (L): C 171.126 171.126 175.217 -4.091 RESID 117 (L): CA 50.415 50.415 54.871 -4.456 RESID 117 (L): H 8.799 8.799 8.274 0.525 RESID 118 (V): N 125.091 125.091 123.189 1.902 RESID 118 (V): C 170.267 170.267 174.339 -4.072 RESID 118 (V): CA 58.139 58.139 61.444 -3.305 RESID 118 (V): H 8.906 8.906 8.240 0.666 RESID 119 (V): N 120.716 120.716 127.303 -6.587 RESID 119 (V): C 171.175 171.175 172.968 -1.793 RESID 119 (V): CA 55.271 55.271 60.400 -5.128 RESID 119 (V): H 7.982 7.982 8.126 -0.144 RESID 120 (H): N 125.052 125.052 124.785 0.267 RESID 120 (H): C 172.599 172.599 173.417 -0.818 RESID 120 (H): CA 53.394 53.394 54.142 -0.748 RESID 120 (H): H 8.935 8.935 7.489 1.446 RESID 121 (E): N 121.453 121.453 123.410 -1.957 RESID 121 (E): C 172.304 172.304 175.990 -3.686 RESID 121 (E): CA 56.090 56.090 56.998 -0.908 RESID 121 (E): H 9.178 9.178 8.208 0.970 RESID 122 (K): N 115.248 115.248 125.049 -9.801 RESID 122 (K): C 171.523 171.523 174.662 -3.139 RESID 122 (K): CA 50.619 50.619 55.386 -4.767 RESID 122 (K): H 8.478 8.478 8.274 0.204 RESID 123 (A): N 120.866 120.866 124.484 -3.618 RESID 123 (A): C 173.219 173.219 175.596 -2.377 RESID 123 (A): CA 48.850 48.850 52.041 -3.191 RESID 123 (A): H 7.796 7.796 8.573 -0.777 RESID 124 (D): N 121.799 121.799 122.193 -0.394 RESID 124 (D): C 174.458 174.458 173.613 0.845 RESID 124 (D): CA 49.408 49.408 53.105 -3.697 RESID 124 (D): H 10.165 10.165 8.148 2.017 RESID 125 (D): N 129.369 129.369 123.000 6.369 RESID 125 (D): C 175.231 175.231 175.023 0.208 RESID 125 (D): CA 50.939 50.939 52.865 -1.926 RESID 125 (D): H 10.055 10.055 8.219 1.836 RESID 126 (L): N 117.190 117.190 123.109 -5.919 RESID 126 (L): C 173.964 173.964 178.549 -4.585 RESID 126 (L): H 10.483 10.483 8.698 1.785 RESID 127 (G): N 103.809 103.809 107.260 -3.451 RESID 127 (G): CA 42.878 42.878 46.149 -3.271 RESID 127 (G): H 8.637 8.637 8.886 -0.249 RESID 128 (K): N 118.290 118.290 121.304 -3.014 RESID 128 (K): CA 51.740 51.740 53.896 -2.156 RESID 128 (K): H 7.158 7.158 8.821 -1.663 RESID 129 (G): N 108.507 108.507 107.451 1.056 RESID 129 (G): C 171.524 171.524 174.156 -2.632 RESID 129 (G): CA 42.113 42.113 45.323 -3.210 RESID 129 (G): H 8.913 8.913 7.749 1.164 RESID 130 (G): N 108.537 108.537 107.827 0.710 RESID 130 (G): C 169.994 169.994 173.496 -3.502 RESID 130 (G): CA 42.419 42.419 44.583 -2.164 RESID 130 (G): H 8.723 8.723 7.398 1.325 RESID 131 (N): N 111.951 111.951 119.318 -7.367 RESID 131 (N): C 172.236 172.236 176.069 -3.833 RESID 131 (N): H 7.152 7.152 8.757 -1.605 RESID 132 (E): N 120.461 120.461 121.417 -0.956 RESID 132 (E): C 171.084 171.084 178.479 -7.395 RESID 132 (E): H 8.935 8.935 8.903 0.032 RESID 133 (E): N 120.137 120.137 117.805 2.332 RESID 133 (E): C 176.239 176.239 178.823 -2.584 RESID 133 (E): H 8.775 8.775 8.761 0.014 RESID 134 (S): N 114.981 114.981 114.973 0.008 RESID 134 (S): CA 59.046 59.046 60.992 -1.946 RESID 134 (S): H 8.117 8.117 8.241 -0.124 RESID 135 (T): N 102.263 102.263 117.368 -15.105 RESID 135 (T): C 172.804 172.804 176.169 -3.365 RESID 135 (T): CA 60.029 60.029 65.517 -5.488 RESID 135 (T): H 7.206 7.206 8.710 -1.504 RESID 136 (K): N 122.108 122.108 120.876 1.232 RESID 136 (K): H 7.884 7.884 7.633 0.251 RESID 137 (T): N 105.718 105.718 113.975 -8.257 RESID 137 (T): H 8.630 8.630 8.054 0.576 RESID 138 (G): N 111.372 111.372 110.295 1.077 RESID 138 (G): CA 42.483 42.483 45.470 -2.987 RESID 138 (G): H 7.426 7.426 7.900 -0.474 RESID 139 (N): N 107.496 107.496 118.333 -10.837 RESID 139 (N): H 7.545 7.545 7.829 -0.284 RESID 140 (A): N 114.542 114.542 125.007 -10.465 RESID 140 (A): C 173.571 173.571 177.307 -3.736 RESID 140 (A): H 6.368 6.368 8.023 -1.655 RESID 141 (G): N 105.287 105.287 106.070 -0.783 RESID 141 (G): C 173.542 173.542 175.578 -2.036 RESID 141 (G): H 8.271 8.271 8.025 0.246 RESID 142 (S): N 118.771 118.771 116.679 2.092 RESID 142 (S): C 170.188 170.188 174.587 -4.399 RESID 142 (S): H 9.196 9.196 8.529 0.667 RESID 143 (R): N 120.189 120.189 114.716 5.473 RESID 143 (R): C 171.596 171.596 176.161 -4.565 RESID 143 (R): H 8.943 8.943 8.380 0.563 RESID 144 (L): N 122.907 122.907 118.093 4.814 RESID 144 (L): C 174.393 174.393 176.834 -2.441 RESID 144 (L): CA 53.375 53.375 57.078 -3.703 RESID 144 (L): H 8.395 8.395 8.214 0.181 RESID 145 (A): N 114.159 114.159 119.563 -5.404 RESID 145 (A): C 171.752 171.752 175.910 -4.158 RESID 145 (A): CA 48.129 48.129 50.716 -2.587 RESID 145 (A): H 7.356 7.356 7.843 -0.487 RESID 146 (C): N 110.738 110.738 117.801 -7.063 RESID 146 (C): C 170.087 170.087 173.017 -2.930 RESID 146 (C): CA 51.077 51.077 57.935 -6.858 RESID 146 (C): H 9.008 9.008 7.971 1.037 RESID 147 (G): N 106.461 106.461 112.974 -6.513 RESID 147 (G): C 167.909 167.909 172.497 -4.588 RESID 147 (G): CA 42.674 42.674 45.835 -3.161 RESID 147 (G): H 8.018 8.018 8.544 -0.526 RESID 148 (V): N 124.054 124.054 121.824 2.230 RESID 148 (V): C 172.084 172.084 173.327 -1.243 RESID 148 (V): CA 59.635 59.635 61.942 -2.307 RESID 148 (V): H 8.434 8.434 8.015 0.419 RESID 149 (I): N 126.918 126.918 127.586 -0.668 RESID 149 (I): C 171.804 171.804 173.755 -1.951 RESID 149 (I): CA 59.184 59.184 59.367 -0.183 RESID 149 (I): H 8.613 8.613 8.766 -0.153 RESID 150 (G): N 116.493 116.493 112.802 3.691 RESID 150 (G): C 170.188 170.188 172.742 -2.554 RESID 150 (G): CA 40.120 40.120 44.415 -4.295 RESID 150 (G): H 9.283 9.283 7.955 1.328 RESID 151 (I): N 120.189 120.189 121.667 -1.478 RESID 151 (I): C 172.231 172.231 174.008 -1.777 RESID 151 (I): CA 60.372 60.372 60.221 0.151 RESID 151 (I): H 8.943 8.943 8.457 0.486 RESID 152 (A): N 129.719 129.719 132.170 -2.451 RESID 152 (A): CA 46.772 46.772 51.484 -4.713 RESID 152 (A): H 8.170 8.170 8.376 -0.206 N HA C CA CB H RESID 3 (K): 4.559 ----- -2.430 -3.902 ----- 0.800 RESID 4 (A): 0.854 ----- -3.249 -3.046 ----- 0.724 RESID 5 (V): 6.174 ----- -6.033 -3.816 ----- 1.411 RESID 6 (A): -2.791 ----- -4.507 -3.290 ----- 0.841 RESID 7 (V): 2.444 ----- -2.512 -2.875 ----- 0.760 RESID 8 (L): -0.880 ----- -3.825 -2.527 ----- 0.383 RESID 9 (K): -0.593 ----- -2.919 -3.648 ----- -0.031 RESID 10 (G): -0.834 ----- -2.849 -2.812 ----- 0.688 RESID 11 (D): -0.771 ----- -3.332 -2.942 ----- 0.641 RESID 12 (G): -2.238 ----- ----- -2.811 ----- -0.512 RESID 13 (P): ----- ----- -2.314 ----- ----- ----- RESID 14 (V): 1.395 ----- -2.331 -0.182 ----- -0.693 RESID 15 (Q): -3.321 ----- -3.821 -4.192 ----- -1.043 RESID 16 (G): -2.795 ----- -4.115 -1.623 ----- -0.058 RESID 17 (I): 4.514 ----- -2.220 -1.166 ----- 0.092 RESID 18 (I): 2.447 ----- -5.177 -5.091 ----- 0.718 RESID 19 (N): -2.768 ----- -4.970 -2.094 ----- 0.719 RESID 20 (F): -3.977 ----- -1.545 -4.816 ----- 0.329 RESID 21 (E): -1.581 ----- -4.557 -2.281 ----- 1.054 RESID 22 (Q): 6.804 ----- ----- -4.141 ----- 0.798 RESID 23 (K): 5.345 ----- ----- -0.289 ----- 1.140 RESID 24 (E): ----- ----- ----- -6.641 ----- ----- RESID 25 (S): ----- ----- ----- -1.242 ----- ----- RESID 27 (G): -4.607 ----- ----- -1.888 ----- -0.661 RESID 28 (P): ----- ----- -2.747 ----- ----- ----- RESID 29 (V): -5.079 ----- -3.321 -4.283 ----- 1.042 RESID 30 (K): -2.088 ----- -2.628 -2.503 ----- 0.607 RESID 31 (V): 10.712 ----- -0.926 -1.691 ----- 2.353 RESID 32 (W): 4.388 ----- -5.392 -3.160 ----- 0.535 RESID 33 (G): -0.840 ----- -3.896 -3.723 ----- -0.114 RESID 34 (S): -3.127 ----- -3.641 -2.374 ----- -0.245 RESID 35 (I): 0.902 ----- -5.174 -2.305 ----- 0.418 RESID 36 (K): -2.529 ----- -3.331 -4.175 ----- 0.113 RESID 37 (G): -5.889 ----- -1.134 -0.608 ----- -0.547 RESID 38 (L): 1.490 ----- -3.016 -3.214 ----- -0.331 RESID 39 (T): -7.895 ----- -1.229 -4.737 ----- 0.161 RESID 40 (E): 0.413 ----- -1.329 -1.466 ----- 0.844 RESID 41 (G): 7.075 ----- -3.075 -5.199 ----- 0.413 RESID 42 (L): -1.635 ----- -1.704 -2.842 ----- -0.162 RESID 43 (H): -2.369 ----- -2.428 -4.716 ----- 0.571 RESID 44 (G): -1.392 ----- -4.778 0.167 ----- 0.600 RESID 45 (F): 2.539 ----- ----- -1.868 ----- 0.492 RESID 46 (H): -3.814 ----- -1.440 -4.608 ----- -1.529 RESID 47 (V): -0.569 ----- -0.183 -3.134 ----- 1.530 RESID 48 (H): 5.205 ----- -2.149 -2.496 ----- 1.447 RESID 49 (E): -6.221 ----- -4.323 1.501 ----- -0.306 RESID 50 (F): -8.037 ----- 1.212 -5.681 ----- -0.653 RESID 51 (G): 13.058 ----- -4.129 ----- ----- 2.511 RESID 52 (D): -3.066 ----- ----- -5.584 ----- -2.547 RESID 53 (N): 8.880 ----- ----- -3.492 ----- 1.101 RESID 54 (T): ----- ----- -5.669 ----- ----- ----- RESID 55 (A): 4.876 ----- -2.025 -5.652 ----- 0.349 RESID 56 (G): 1.416 ----- -1.801 -2.785 ----- -0.213 RESID 57 (C): -6.705 ----- -0.155 -9.546 ----- 0.206 RESID 58 (T): 0.187 ----- ----- -7.417 ----- 0.421 RESID 59 (S): ----- ----- -4.790 -5.515 ----- ----- RESID 60 (A): -1.291 ----- ----- -2.417 ----- -1.303 RESID 61 (G): -6.987 ----- ----- -4.737 ----- 0.174 RESID 62 (P): ----- ----- -3.118 ----- ----- ----- RESID 63 (H): 0.013 ----- ----- -4.168 ----- -0.620 RESID 64 (F): ----- ----- -1.605 ----- ----- ----- RESID 65 (N): 4.385 ----- ----- -2.198 ----- 1.011 RESID 67 (L): 3.234 ----- -5.376 -3.311 ----- 0.298 RESID 68 (S): -6.410 ----- ----- -3.512 ----- -0.689 RESID 69 (R): 1.504 ----- -3.861 -4.632 ----- 0.301 RESID 70 (K): -3.565 ----- -6.484 -6.303 ----- 1.058 RESID 71 (H): -3.221 ----- -2.175 -2.420 ----- -0.919 RESID 72 (G): 4.288 ----- -4.992 -4.876 ----- -1.045 RESID 73 (G): -5.540 ----- ----- -2.182 ----- 0.830 RESID 74 (P): ----- ----- -1.480 ----- ----- ----- RESID 75 (K): -3.290 ----- -1.255 -6.070 ----- 0.452 RESID 76 (D): 4.421 ----- -1.742 -2.702 ----- -0.389 RESID 77 (E): -1.254 ----- 0.179 -1.826 ----- -0.267 RESID 78 (E): -1.963 ----- -5.975 -4.274 ----- -0.491 RESID 79 (R): 0.766 ----- -2.924 -3.754 ----- -1.281 RESID 80 (H): 1.506 ----- ----- -6.046 ----- -0.619 RESID 81 (V): ----- ----- -1.597 ----- ----- ----- RESID 82 (G): -15.386 ----- -2.584 -1.990 ----- -0.082 RESID 83 (D): 4.173 ----- -4.899 -0.517 ----- -0.385 RESID 84 (L): 1.344 ----- -2.836 -1.905 ----- -1.002 RESID 85 (G): -0.340 ----- -5.954 -2.701 ----- -0.406 RESID 86 (N): -2.011 ----- -0.111 -3.820 ----- -0.451 RESID 87 (V): -5.145 ----- -2.473 -4.442 ----- 0.887 RESID 88 (T): -1.225 ----- -2.358 -1.427 ----- 0.433 RESID 89 (A): 0.788 ----- -0.548 -3.718 ----- 1.111 RESID 90 (D): 2.798 ----- -3.040 -3.012 ----- 0.377 RESID 91 (K): -3.455 ----- -0.892 -2.136 ----- -0.280 RESID 92 (D): 0.942 ----- -2.568 -1.993 ----- 0.490 RESID 93 (G): -1.440 ----- -3.703 -1.665 ----- -0.329 RESID 94 (V): -6.205 ----- -0.699 -3.307 ----- 0.283 RESID 95 (A): 1.538 ----- -4.198 -3.127 ----- 0.737 RESID 96 (D): 2.116 ----- -3.511 ----- ----- 0.284 RESID 97 (V): 4.343 ----- -2.642 -4.703 ----- 0.403 RESID 98 (S): 1.015 ----- -4.220 -2.271 ----- 0.368 RESID 99 (I): 3.162 ----- -3.767 -2.920 ----- 0.788 RESID 100 (E): 4.260 ----- -2.681 -2.659 ----- 0.783 RESID 101 (D): 5.427 ----- -4.528 -1.641 ----- 0.941 RESID 102 (S): 2.392 ----- -2.253 -4.438 ----- 0.314 RESID 103 (V): 1.847 ----- ----- -0.850 ----- 0.305 RESID 104 (I): ----- ----- -5.410 0.050 ----- ----- RESID 105 (S): -8.608 ----- -4.686 -4.271 ----- -0.715 RESID 106 (L): 1.349 ----- ----- ----- ----- -0.107 RESID 107 (S): ----- ----- -2.425 -3.127 ----- ----- RESID 108 (G): -2.676 ----- -0.046 -2.166 ----- 1.086 RESID 109 (D): 1.367 ----- -4.938 ----- ----- -0.005 RESID 110 (H): -0.217 ----- ----- ----- ----- 0.069 RESID 111 (S): -1.851 ----- ----- -2.308 ----- -0.796 RESID 112 (I): -5.797 ----- -4.681 -5.273 ----- -1.034 RESID 113 (I): 1.842 ----- -3.561 -4.107 ----- 0.165 RESID 114 (G): -3.177 ----- -3.799 -2.954 ----- 0.705 RESID 115 (R): -1.758 ----- -4.028 -1.623 ----- 0.048 RESID 116 (T): -0.225 ----- -3.788 -1.065 ----- -1.435 RESID 117 (L): 5.740 ----- -4.091 -4.456 ----- 0.525 RESID 118 (V): 1.902 ----- -4.072 -3.305 ----- 0.666 RESID 119 (V): -6.587 ----- -1.793 -5.128 ----- -0.144 RESID 120 (H): 0.267 ----- -0.818 -0.748 ----- 1.446 RESID 121 (E): -1.957 ----- -3.686 -0.908 ----- 0.970 RESID 122 (K): -9.801 ----- -3.139 -4.767 ----- 0.204 RESID 123 (A): -3.618 ----- -2.377 -3.191 ----- -0.777 RESID 124 (D): -0.394 ----- 0.845 -3.697 ----- 2.017 RESID 125 (D): 6.369 ----- 0.208 -1.926 ----- 1.836 RESID 126 (L): -5.919 ----- -4.585 ----- ----- 1.785 RESID 127 (G): -3.451 ----- ----- -3.271 ----- -0.249 RESID 128 (K): -3.014 ----- ----- -2.156 ----- -1.663 RESID 129 (G): 1.056 ----- -2.632 -3.210 ----- 1.164 RESID 130 (G): 0.710 ----- -3.502 -2.164 ----- 1.325 RESID 131 (N): -7.367 ----- -3.833 ----- ----- -1.605 RESID 132 (E): -0.956 ----- -7.395 ----- ----- 0.032 RESID 133 (E): 2.332 ----- -2.584 ----- ----- 0.014 RESID 134 (S): 0.008 ----- ----- -1.946 ----- -0.124 RESID 135 (T): -15.105 ----- -3.365 -5.488 ----- -1.504 RESID 136 (K): 1.232 ----- ----- ----- ----- 0.251 RESID 137 (T): -8.257 ----- ----- ----- ----- 0.576 RESID 138 (G): 1.077 ----- ----- -2.987 ----- -0.474 RESID 139 (N): -10.837 ----- ----- ----- ----- -0.284 RESID 140 (A): -10.465 ----- -3.736 ----- ----- -1.655 RESID 141 (G): -0.783 ----- -2.036 ----- ----- 0.246 RESID 142 (S): 2.092 ----- -4.399 ----- ----- 0.667 RESID 143 (R): 5.473 ----- -4.565 ----- ----- 0.563 RESID 144 (L): 4.814 ----- -2.441 -3.703 ----- 0.181 RESID 145 (A): -5.404 ----- -4.158 -2.587 ----- -0.487 RESID 146 (C): -7.063 ----- -2.930 -6.858 ----- 1.037 RESID 147 (G): -6.513 ----- -4.588 -3.161 ----- -0.526 RESID 148 (V): 2.230 ----- -1.243 -2.307 ----- 0.419 RESID 149 (I): -0.668 ----- -1.951 -0.183 ----- -0.153 RESID 150 (G): 3.691 ----- -2.554 -4.295 ----- 1.328 RESID 151 (I): -1.478 ----- -1.777 0.151 ----- 0.486 RESID 152 (A): -2.451 ----- ----- -4.713 ----- -0.206 DATA CS_STAT_INFO N RMS: 4.676 ppm Count: 136 Average Difference: 0.721 +/- 4.637 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.442 ppm Count: 120 Average Difference: 3.041 +/- 1.619 ppm DATA CS_STAT_INFO CA RMS: 3.595 ppm Count: 125 Average Difference: 3.160 +/- 1.721 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.863 ppm Count: 136 Average Difference: -0.185 +/- 0.846 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.319 -4.180 RESID 3 (K): N 123.998 123.998 120.813 3.185 RESID 3 (K): C 171.607 171.607 173.925 -2.318 RESID 3 (K): CA 51.178 51.178 55.528 -4.350 RESID 3 (K): H 8.666 8.666 7.684 0.982 RESID 4 (A): N 123.295 123.295 125.319 -2.024 RESID 4 (A): C 172.145 172.145 175.153 -3.008 RESID 4 (A): CA 47.504 47.504 51.044 -3.540 RESID 4 (A): H 9.116 9.116 8.496 0.620 RESID 5 (V): N 121.466 121.466 121.242 0.224 RESID 5 (V): C 167.836 167.836 174.732 -6.896 RESID 5 (V): CA 56.875 56.875 61.059 -4.184 RESID 5 (V): H 9.545 9.545 8.210 1.335 RESID 6 (A): N 125.984 125.984 130.109 -4.125 RESID 6 (A): C 171.607 171.607 175.860 -4.253 RESID 6 (A): CA 47.471 47.471 50.074 -2.603 RESID 6 (A): H 9.177 9.177 8.276 0.901 RESID 7 (V): N 123.600 123.600 121.949 1.651 RESID 7 (V): C 172.244 172.244 174.671 -2.427 RESID 7 (V): CA 58.476 58.476 61.760 -3.284 RESID 7 (V): H 9.116 9.116 7.840 1.276 RESID 8 (L): N 126.455 126.455 128.093 -1.638 RESID 8 (L): C 172.557 172.557 175.838 -3.281 RESID 8 (L): CA 51.052 51.052 54.029 -2.977 RESID 8 (L): H 8.916 8.916 8.823 0.093 RESID 9 (K): N 120.820 120.820 121.395 -0.575 RESID 9 (K): C 172.509 172.509 175.652 -3.143 RESID 9 (K): CA 51.897 51.897 55.517 -3.620 RESID 9 (K): H 8.315 8.315 8.105 0.210 RESID 10 (G): N 111.249 111.249 110.886 0.363 RESID 10 (G): C 169.847 169.847 173.215 -3.368 RESID 10 (G): CA 42.275 42.275 45.216 -2.941 RESID 10 (G): H 8.968 8.968 8.122 0.846 RESID 11 (D): N 120.904 120.904 120.656 0.248 RESID 11 (D): C 173.132 173.132 177.095 -3.963 RESID 11 (D): CA 51.317 51.317 55.296 -3.979 RESID 11 (D): H 8.745 8.745 8.698 0.047 RESID 12 (G): N 109.862 109.862 109.795 0.067 RESID 12 (G): CA 41.200 41.200 43.678 -2.478 RESID 12 (G): H 7.985 7.985 8.523 -0.538 RESID 13 (P): C 173.640 173.640 176.187 -2.547 RESID 14 (V): N 120.414 120.414 118.790 1.624 RESID 14 (V): C 172.804 172.804 174.917 -2.113 RESID 14 (V): CA 59.884 59.884 58.984 0.900 RESID 14 (V): H 7.476 7.476 8.043 -0.567 RESID 15 (Q): N 122.664 122.664 121.858 0.806 RESID 15 (Q): C 171.168 171.168 174.881 -3.713 RESID 15 (Q): CA 50.679 50.679 54.856 -4.177 RESID 15 (Q): H 7.938 7.938 8.799 -0.861 RESID 16 (G): N 107.018 107.018 109.628 -2.610 RESID 16 (G): C 167.726 167.726 171.988 -4.262 RESID 16 (G): CA 43.625 43.625 45.460 -1.835 RESID 16 (G): H 8.288 8.288 8.489 -0.201 RESID 17 (I): N 120.248 120.248 117.793 2.455 RESID 17 (I): C 171.194 171.194 174.276 -3.082 RESID 17 (I): CA 58.497 58.497 59.509 -1.012 RESID 17 (I): H 7.948 7.948 7.868 0.080 RESID 18 (I): N 125.851 125.851 121.069 4.782 RESID 18 (I): C 168.889 168.889 174.736 -5.847 RESID 18 (I): CA 53.431 53.431 58.587 -5.156 RESID 18 (I): H 8.725 8.725 8.335 0.390 RESID 19 (N): N 123.256 123.256 124.522 -1.266 RESID 19 (N): C 168.903 168.903 173.640 -4.737 RESID 19 (N): CA 49.088 49.088 51.978 -2.890 RESID 19 (N): H 8.727 8.727 8.452 0.275 RESID 20 (F): N 113.849 113.849 120.492 -6.643 RESID 20 (F): C 173.219 173.219 174.811 -1.592 RESID 20 (F): CA 52.058 52.058 56.957 -4.899 RESID 20 (F): H 8.399 8.399 8.741 -0.342 RESID 21 (E): N 121.454 121.454 121.401 0.053 RESID 21 (E): C 170.280 170.280 175.515 -5.235 RESID 21 (E): CA 53.044 53.044 54.743 -1.699 RESID 21 (E): H 9.526 9.526 8.493 1.033 RESID 22 (Q): N 130.340 130.340 121.755 8.585 RESID 22 (Q): CA 51.180 51.180 54.063 -2.883 RESID 22 (Q): H 9.305 9.305 8.851 0.454 RESID 23 (K): N 128.657 128.657 124.596 4.061 RESID 23 (K): CA 57.241 57.241 54.432 2.809 RESID 23 (K): H 9.088 9.088 8.478 0.610 RESID 24 (E): CA 51.392 51.392 59.220 -7.828 RESID 25 (S): CA 58.078 58.078 59.481 -1.403 RESID 27 (G): N 108.125 108.125 110.509 -2.384 RESID 27 (G): CA 42.925 42.925 43.852 -0.927 RESID 27 (G): H 8.032 8.032 7.996 0.036 RESID 28 (P): C 173.128 173.128 175.480 -2.352 RESID 29 (V): N 121.267 121.267 124.876 -3.609 RESID 29 (V): C 172.198 172.198 175.191 -2.993 RESID 29 (V): CA 57.720 57.720 60.978 -3.258 RESID 29 (V): H 9.089 9.089 7.911 1.178 RESID 30 (K): N 127.589 127.589 128.742 -1.153 RESID 30 (K): C 172.098 172.098 174.765 -2.667 RESID 30 (K): CA 52.642 52.642 55.481 -2.839 RESID 30 (K): H 9.200 9.200 8.664 0.536 RESID 31 (V): N 126.037 126.037 126.605 -0.568 RESID 31 (V): C 172.244 172.244 173.692 -1.448 RESID 31 (V): CA 57.139 57.139 59.510 -2.371 RESID 31 (V): H 9.282 9.282 7.901 1.381 RESID 32 (W): N 125.414 125.414 128.450 -3.036 RESID 32 (W): C 170.156 170.156 175.044 -4.888 RESID 32 (W): CA 53.137 53.137 55.942 -2.805 RESID 32 (W): H 8.983 8.983 7.922 1.061 RESID 33 (G): N 107.848 107.848 110.330 -2.482 RESID 33 (G): C 168.400 168.400 172.416 -4.016 RESID 33 (G): CA 41.567 41.567 45.418 -3.851 RESID 33 (G): H 8.360 8.360 8.207 0.153 RESID 34 (S): N 114.377 114.377 118.812 -4.435 RESID 34 (S): C 169.618 169.618 172.823 -3.205 RESID 34 (S): CA 53.875 53.875 57.350 -3.475 RESID 34 (S): H 7.838 7.838 8.280 -0.442 RESID 35 (I): N 123.149 123.149 124.337 -1.188 RESID 35 (I): C 169.713 169.713 173.541 -3.828 RESID 35 (I): CA 56.769 56.769 59.058 -2.289 RESID 35 (I): H 8.496 8.496 9.029 -0.533 RESID 36 (K): N 123.803 123.803 127.356 -3.553 RESID 36 (K): C 172.260 172.260 175.850 -3.590 RESID 36 (K): CA 51.150 51.150 54.080 -2.930 RESID 36 (K): H 9.091 9.091 8.714 0.377 RESID 37 (G): N 105.495 105.495 109.738 -4.243 RESID 37 (G): C 171.641 171.641 173.207 -1.566 RESID 37 (G): CA 42.361 42.361 44.254 -1.893 RESID 37 (G): H 8.237 8.237 7.982 0.255 RESID 38 (L): N 120.966 120.966 119.875 1.091 RESID 38 (L): C 174.112 174.112 177.314 -3.202 RESID 38 (L): CA 50.471 50.471 54.614 -4.143 RESID 38 (L): H 8.156 8.156 8.411 -0.255 RESID 39 (T): N 110.363 110.363 115.193 -4.830 RESID 39 (T): C 173.102 173.102 174.040 -0.938 RESID 39 (T): CA 58.194 58.194 63.157 -4.963 RESID 39 (T): H 8.660 8.660 8.256 0.404 RESID 40 (E): N 125.818 125.818 126.284 -0.466 RESID 40 (E): C 173.134 173.134 174.046 -0.912 RESID 40 (E): CA 54.356 54.356 56.001 -1.645 RESID 40 (E): H 8.804 8.804 8.086 0.718 RESID 41 (G): N 113.875 113.875 107.873 6.002 RESID 41 (G): C 170.046 170.046 173.006 -2.960 RESID 41 (G): CA 40.054 40.054 45.392 -5.338 RESID 41 (G): H 8.763 8.763 8.298 0.465 RESID 42 (L): N 120.137 120.137 123.677 -3.540 RESID 42 (L): C 174.218 174.218 175.931 -1.713 RESID 42 (L): CA 52.155 52.155 55.256 -3.101 RESID 42 (L): H 8.313 8.313 8.212 0.101 RESID 43 (H): N 114.385 114.385 117.116 -2.731 RESID 43 (H): C 171.504 171.504 174.229 -2.725 RESID 43 (H): CA 50.985 50.985 55.721 -4.736 RESID 43 (H): H 8.712 8.712 7.571 1.141 RESID 44 (G): N 108.872 108.872 114.674 -5.802 RESID 44 (G): C 168.656 168.656 172.572 -3.916 RESID 44 (G): CA 44.195 44.195 44.601 -0.406 RESID 44 (G): H 8.875 8.875 8.045 0.830 RESID 45 (F): N 126.439 126.439 122.928 3.511 RESID 45 (F): CA 53.098 53.098 55.671 -2.573 RESID 45 (F): H 8.111 8.111 8.276 -0.165 RESID 46 (H): N 115.353 115.353 118.637 -3.284 RESID 46 (H): C 172.415 172.415 174.357 -1.942 RESID 46 (H): CA 49.206 49.206 55.820 -6.614 RESID 46 (H): H 8.107 8.107 8.629 -0.522 RESID 47 (V): N 120.548 120.548 122.998 -2.450 RESID 47 (V): C 173.900 173.900 173.945 -0.045 RESID 47 (V): CA 58.792 58.792 62.401 -3.609 RESID 47 (V): H 9.366 9.366 9.246 0.120 RESID 48 (H): N 129.236 129.236 123.811 5.425 RESID 48 (H): C 171.084 171.084 173.447 -2.363 RESID 48 (H): CA 52.756 52.756 54.228 -1.472 RESID 48 (H): H 10.210 10.210 8.612 1.598 RESID 49 (E): N 118.119 118.119 119.078 -0.959 RESID 49 (E): C 171.635 171.635 176.485 -4.850 RESID 49 (E): CA 57.759 57.759 56.959 0.800 RESID 49 (E): H 8.492 8.492 8.130 0.361 RESID 50 (F): N 110.329 110.329 116.679 -6.350 RESID 50 (F): C 175.252 175.252 174.681 0.571 RESID 50 (F): CA 52.900 52.900 58.426 -5.526 RESID 50 (F): H 8.580 8.580 8.992 -0.412 RESID 51 (G): N 119.251 119.251 105.731 13.520 RESID 51 (G): C 168.248 168.248 172.949 -4.701 RESID 51 (G): H 10.208 10.208 7.735 2.473 RESID 52 (D): N 114.958 114.958 120.395 -5.437 RESID 52 (D): CA 48.891 48.891 54.213 -5.322 RESID 52 (D): H 5.834 5.834 7.843 -2.009 RESID 53 (N): N 128.224 128.224 117.459 10.765 RESID 53 (N): CA 48.233 48.233 51.841 -3.608 RESID 53 (N): H 9.360 9.360 8.362 0.998 RESID 54 (T): C 168.656 168.656 173.856 -5.200 RESID 55 (A): N 126.661 126.661 121.455 5.206 RESID 55 (A): C 174.185 174.185 176.133 -1.948 RESID 55 (A): CA 46.155 46.155 51.270 -5.115 RESID 55 (A): H 8.390 8.390 7.936 0.454 RESID 56 (G): N 107.903 107.903 106.171 1.732 RESID 56 (G): C 171.578 171.578 173.013 -1.435 RESID 56 (G): CA 42.580 42.580 45.212 -2.632 RESID 56 (G): H 7.282 7.282 7.373 -0.091 RESID 57 (C): N 117.952 117.952 123.427 -5.475 RESID 57 (C): C 175.209 175.209 176.323 -1.114 RESID 57 (C): CA 49.088 49.088 55.494 -6.406 RESID 57 (C): H 8.900 8.900 8.333 0.567 RESID 58 (T): N 119.852 119.852 117.501 2.351 RESID 58 (T): CA 58.239 58.239 64.935 -6.696 RESID 58 (T): H 8.505 8.505 8.978 -0.473 RESID 59 (S): C 170.763 170.763 175.234 -4.471 RESID 59 (S): CA 55.609 55.609 60.920 -5.311 RESID 60 (A): N 119.753 119.753 121.380 -1.627 RESID 60 (A): CA 49.940 49.940 52.835 -2.895 RESID 60 (A): H 6.898 6.898 7.993 -1.095 RESID 61 (G): N 101.351 101.351 106.534 -5.183 RESID 61 (G): CA 42.805 42.805 43.027 -0.222 RESID 61 (G): H 7.730 7.730 7.438 0.292 RESID 62 (P): C 172.276 172.276 176.906 -4.630 RESID 63 (H): N 115.023 115.023 114.628 0.395 RESID 63 (H): CA 52.119 52.119 58.919 -6.800 RESID 63 (H): H 7.474 7.474 7.615 -0.141 RESID 64 (F): C 171.731 171.731 174.930 -3.199 RESID 65 (N): N 126.978 126.978 124.784 2.194 RESID 65 (N): CA 47.753 47.753 49.892 -2.139 RESID 65 (N): H 9.426 9.426 7.911 1.515 RESID 67 (L): N 117.937 117.937 115.946 1.991 RESID 67 (L): C 172.580 172.580 177.430 -4.850 RESID 67 (L): CA 50.911 50.911 54.559 -3.648 RESID 67 (L): H 7.720 7.720 7.963 -0.243 RESID 68 (S): N 110.842 110.842 115.498 -4.656 RESID 68 (S): CA 55.953 55.953 58.751 -2.797 RESID 68 (S): H 7.428 7.428 7.798 -0.370 RESID 69 (R): N 120.782 120.782 120.461 0.321 RESID 69 (R): C 173.381 173.381 175.050 -1.669 RESID 69 (R): CA 50.543 50.543 55.783 -5.240 RESID 69 (R): H 8.508 8.508 7.927 0.581 RESID 70 (K): N 118.055 118.055 119.238 -1.183 RESID 70 (K): C 169.994 169.994 176.548 -6.554 RESID 70 (K): CA 52.596 52.596 55.847 -3.251 RESID 70 (K): H 8.745 8.745 7.487 1.258 RESID 71 (H): N 111.871 111.871 119.391 -7.520 RESID 71 (H): C 171.534 171.534 175.568 -4.034 RESID 71 (H): CA 52.549 52.549 58.563 -6.014 RESID 71 (H): H 7.152 7.152 9.013 -1.861 RESID 72 (G): N 112.910 112.910 104.304 8.606 RESID 72 (G): C 168.634 168.634 174.569 -5.935 RESID 72 (G): CA 41.274 41.274 45.232 -3.958 RESID 72 (G): H 7.209 7.209 8.307 -1.098 RESID 73 (G): N 105.207 105.207 108.297 -3.090 RESID 73 (G): CA 41.221 41.221 43.159 -1.938 RESID 73 (G): H 8.789 8.789 7.716 1.073 RESID 74 (P): C 175.753 175.753 176.976 -1.223 RESID 75 (K): N 114.868 114.868 119.739 -4.871 RESID 75 (K): C 173.640 173.640 176.068 -2.428 RESID 75 (K): CA 51.103 51.103 56.050 -4.947 RESID 75 (K): H 8.651 8.651 7.926 0.725 RESID 76 (D): N 120.414 120.414 112.859 7.555 RESID 76 (D): C 172.557 172.557 175.742 -3.185 RESID 76 (D): CA 51.309 51.309 54.772 -3.462 RESID 76 (D): H 7.461 7.461 8.146 -0.685 RESID 77 (E): N 120.820 120.820 115.705 5.115 RESID 77 (E): C 174.101 174.101 177.597 -3.496 RESID 77 (E): CA 55.513 55.513 57.520 -2.007 RESID 77 (E): H 8.315 8.315 7.809 0.506 RESID 78 (E): N 119.251 119.251 125.189 -5.938 RESID 78 (E): C 168.285 168.285 176.693 -8.408 RESID 78 (E): CA 52.078 52.078 59.345 -7.267 RESID 78 (E): H 8.109 8.109 8.857 -0.748 RESID 79 (R): N 118.991 118.991 116.572 2.419 RESID 79 (R): C 172.123 172.123 175.154 -3.031 RESID 79 (R): CA 51.074 51.074 54.055 -2.981 RESID 79 (R): H 6.999 6.999 7.445 -0.446 RESID 80 (H): N 118.000 118.000 118.297 -0.297 RESID 80 (H): CA 49.953 49.953 55.902 -5.949 RESID 80 (H): H 8.355 8.355 7.951 0.404 RESID 81 (V): C 173.460 173.460 175.328 -1.868 RESID 82 (G): N 97.322 97.322 107.546 -10.224 RESID 82 (G): C 170.370 170.370 171.891 -1.521 RESID 82 (G): CA 42.688 42.688 44.295 -1.607 RESID 82 (G): H 8.487 8.487 7.816 0.671 RESID 83 (D): N 120.890 120.890 118.430 2.460 RESID 83 (D): C 168.737 168.737 173.946 -5.209 RESID 83 (D): CA 52.918 52.918 53.321 -0.403 RESID 83 (D): H 7.127 7.127 8.063 -0.936 RESID 84 (L): N 120.154 120.154 121.306 -1.152 RESID 84 (L): C 173.212 173.212 175.168 -1.956 RESID 84 (L): CA 50.433 50.433 54.174 -3.741 RESID 84 (L): H 7.128 7.128 8.366 -1.238 RESID 85 (G): N 106.867 106.867 111.722 -4.855 RESID 85 (G): C 167.654 167.654 172.480 -4.826 RESID 85 (G): CA 43.011 43.011 43.881 -0.870 RESID 85 (G): H 8.260 8.260 9.271 -1.011 RESID 86 (N): N 117.454 117.454 120.483 -3.029 RESID 86 (N): C 173.942 173.942 173.932 0.010 RESID 86 (N): CA 49.266 49.266 52.456 -3.191 RESID 86 (N): H 8.041 8.041 8.459 -0.418 RESID 87 (V): N 113.370 113.370 122.428 -9.058 RESID 87 (V): C 171.526 171.526 174.956 -3.430 RESID 87 (V): CA 55.708 55.708 60.521 -4.813 RESID 87 (V): H 8.960 8.960 8.150 0.810 RESID 88 (T): N 117.939 117.939 117.501 0.438 RESID 88 (T): C 170.367 170.367 173.084 -2.717 RESID 88 (T): CA 58.694 58.694 60.430 -1.736 RESID 88 (T): H 8.681 8.681 8.197 0.484 RESID 89 (A): N 128.674 128.674 128.400 0.274 RESID 89 (A): C 174.480 174.480 177.144 -2.664 RESID 89 (A): CA 46.369 46.369 50.583 -4.214 RESID 89 (A): H 9.377 9.377 8.292 1.085 RESID 90 (D): N 124.235 124.235 123.940 0.295 RESID 90 (D): C 173.825 173.825 177.217 -3.392 RESID 90 (D): CA 49.347 49.347 53.818 -4.471 RESID 90 (D): H 8.455 8.455 8.453 0.002 RESID 91 (K): N 114.942 114.942 121.096 -6.154 RESID 91 (K): C 174.101 174.101 176.150 -2.049 RESID 91 (K): CA 55.279 55.279 58.143 -2.864 RESID 91 (K): H 8.231 8.231 8.756 -0.525 RESID 92 (D): N 119.251 119.251 118.601 0.650 RESID 92 (D): C 173.020 173.020 175.732 -2.712 RESID 92 (D): CA 51.127 51.127 53.770 -2.643 RESID 92 (D): H 8.109 8.109 8.095 0.014 RESID 93 (G): N 110.868 110.868 110.330 0.538 RESID 93 (G): C 169.706 169.706 172.731 -3.025 RESID 93 (G): CA 43.763 43.763 45.860 -2.097 RESID 93 (G): H 8.405 8.405 8.602 -0.197 RESID 94 (V): N 118.755 118.755 123.132 -4.377 RESID 94 (V): C 173.510 173.510 173.218 0.292 RESID 94 (V): CA 58.185 58.185 61.249 -3.064 RESID 94 (V): H 7.814 7.814 7.576 0.238 RESID 95 (A): N 131.313 131.313 130.750 0.563 RESID 95 (A): C 171.635 171.635 174.837 -3.202 RESID 95 (A): CA 46.914 46.914 50.890 -3.976 RESID 95 (A): H 9.763 9.763 8.652 1.111 RESID 96 (D): N 125.170 125.170 122.725 2.445 RESID 96 (D): C 172.336 172.336 175.211 -2.875 RESID 96 (D): H 8.515 8.515 8.647 -0.132 RESID 97 (V): N 125.879 125.879 126.532 -0.653 RESID 97 (V): C 173.488 173.488 173.648 -0.160 RESID 97 (V): CA 58.243 58.243 60.496 -2.253 RESID 97 (V): H 8.703 8.703 8.848 -0.145 RESID 98 (S): N 123.017 123.017 125.123 -2.106 RESID 98 (S): C 169.715 169.715 172.831 -3.116 RESID 98 (S): CA 55.068 55.068 57.236 -2.168 RESID 98 (S): H 8.784 8.784 7.864 0.920 RESID 99 (I): N 125.807 125.807 125.482 0.325 RESID 99 (I): C 171.321 171.321 175.079 -3.758 RESID 99 (I): CA 57.155 57.155 59.788 -2.633 RESID 99 (I): H 9.411 9.411 7.876 1.535 RESID 100 (E): N 124.068 124.068 127.161 -3.093 RESID 100 (E): C 172.098 172.098 175.014 -2.916 RESID 100 (E): CA 52.290 52.290 55.754 -3.464 RESID 100 (E): H 8.652 8.652 8.515 0.137 RESID 101 (D): N 126.109 126.109 123.051 3.058 RESID 101 (D): C 171.144 171.144 174.909 -3.765 RESID 101 (D): CA 51.419 51.419 52.730 -1.311 RESID 101 (D): H 9.317 9.317 8.232 1.085 RESID 102 (S): N 118.470 118.470 117.931 0.539 RESID 102 (S): C 171.596 171.596 174.772 -3.176 RESID 102 (S): CA 55.245 55.245 59.163 -3.918 RESID 102 (S): H 8.933 8.933 8.695 0.238 RESID 103 (V): N 123.179 123.179 123.145 0.034 RESID 103 (V): CA 61.450 61.450 61.630 -0.180 RESID 103 (V): H 8.148 8.148 8.437 -0.289 RESID 104 (I): C 169.576 169.576 174.355 -4.779 RESID 104 (I): CA 60.194 60.194 61.553 -1.359 RESID 105 (S): N 107.618 107.618 115.939 -8.321 RESID 105 (S): C 170.046 170.046 173.370 -3.324 RESID 105 (S): CA 52.550 52.550 56.000 -3.450 RESID 105 (S): H 6.988 6.988 7.650 -0.662 RESID 106 (L): N 120.137 120.137 118.961 1.176 RESID 106 (L): H 8.313 8.313 8.302 0.011 RESID 107 (S): C 170.701 170.701 174.070 -3.369 RESID 107 (S): CA 54.540 54.540 59.277 -4.737 RESID 108 (G): N 107.603 107.603 113.488 -5.885 RESID 108 (G): C 173.128 173.128 172.965 0.163 RESID 108 (G): CA 41.287 41.287 45.142 -3.854 RESID 108 (G): H 8.717 8.717 8.244 0.473 RESID 109 (D): N 120.664 120.664 120.455 0.209 RESID 109 (D): C 171.904 171.904 176.148 -4.244 RESID 109 (D): H 9.019 9.019 8.695 0.324 RESID 110 (H): N 116.324 116.324 116.873 -0.549 RESID 110 (H): H 9.283 9.283 8.262 1.021 RESID 111 (S): N 110.225 110.225 111.343 -1.118 RESID 111 (S): CA 54.681 54.681 57.283 -2.602 RESID 111 (S): H 7.156 7.156 7.925 -0.769 RESID 112 (I): N 117.053 117.053 118.716 -1.663 RESID 112 (I): C 171.419 171.419 176.737 -5.318 RESID 112 (I): CA 57.239 57.239 63.359 -6.120 RESID 112 (I): H 7.837 7.837 8.487 -0.650 RESID 113 (I): N 121.032 121.032 122.584 -1.552 RESID 113 (I): C 173.604 173.604 176.203 -2.599 RESID 113 (I): CA 58.318 58.318 62.510 -4.192 RESID 113 (I): H 7.592 7.592 7.866 -0.274 RESID 114 (G): N 112.661 112.661 114.814 -2.153 RESID 114 (G): C 169.739 169.739 173.424 -3.685 RESID 114 (G): CA 41.910 41.910 44.857 -2.947 RESID 114 (G): H 9.575 9.575 8.386 1.189 RESID 115 (R): N 118.398 118.398 121.334 -2.936 RESID 115 (R): C 171.079 171.079 174.879 -3.800 RESID 115 (R): CA 51.663 51.663 54.316 -2.653 RESID 115 (R): H 7.464 7.464 7.765 -0.301 RESID 116 (T): N 112.218 112.218 117.588 -5.370 RESID 116 (T): C 169.821 169.821 173.509 -3.688 RESID 116 (T): CA 59.633 59.633 60.339 -0.706 RESID 116 (T): H 6.677 6.677 8.445 -1.768 RESID 117 (L): N 129.477 129.477 127.692 1.785 RESID 117 (L): C 171.126 171.126 175.051 -3.925 RESID 117 (L): CA 50.415 50.415 54.465 -4.051 RESID 117 (L): H 8.799 8.799 8.740 0.059 RESID 118 (V): N 125.091 125.091 124.614 0.477 RESID 118 (V): C 170.267 170.267 174.667 -4.400 RESID 118 (V): CA 58.139 58.139 61.381 -3.242 RESID 118 (V): H 8.906 8.906 8.016 0.890 RESID 119 (V): N 120.716 120.716 126.674 -5.958 RESID 119 (V): C 171.175 171.175 173.703 -2.528 RESID 119 (V): CA 55.271 55.271 59.654 -4.383 RESID 119 (V): H 7.982 7.982 7.763 0.219 RESID 120 (H): N 125.052 125.052 119.136 5.916 RESID 120 (H): C 172.599 172.599 173.843 -1.244 RESID 120 (H): CA 53.394 53.394 54.315 -0.921 RESID 120 (H): H 8.935 8.935 8.370 0.565 RESID 121 (E): N 121.453 121.453 121.273 0.180 RESID 121 (E): C 172.304 172.304 175.388 -3.084 RESID 121 (E): CA 56.090 56.090 56.487 -0.397 RESID 121 (E): H 9.178 9.178 8.027 1.151 RESID 122 (K): N 115.248 115.248 121.755 -6.507 RESID 122 (K): C 171.523 171.523 174.674 -3.151 RESID 122 (K): CA 50.619 50.619 55.139 -4.520 RESID 122 (K): H 8.478 8.478 8.029 0.449 RESID 123 (A): N 120.866 120.866 123.195 -2.329 RESID 123 (A): C 173.219 173.219 177.072 -3.853 RESID 123 (A): CA 48.850 48.850 51.396 -2.546 RESID 123 (A): H 7.796 7.796 8.472 -0.676 RESID 124 (D): N 121.799 121.799 125.914 -4.115 RESID 124 (D): C 174.458 174.458 174.534 -0.076 RESID 124 (D): CA 49.408 49.408 53.461 -4.053 RESID 124 (D): H 10.165 10.165 8.232 1.933 RESID 125 (D): N 129.369 129.369 124.305 5.064 RESID 125 (D): C 175.231 175.231 175.775 -0.544 RESID 125 (D): CA 50.939 50.939 52.167 -1.228 RESID 125 (D): H 10.055 10.055 8.117 1.938 RESID 126 (L): N 117.190 117.190 123.795 -6.605 RESID 126 (L): C 173.964 173.964 177.933 -3.969 RESID 126 (L): H 10.483 10.483 8.575 1.908 RESID 127 (G): N 103.809 103.809 105.452 -1.643 RESID 127 (G): CA 42.878 42.878 46.199 -3.321 RESID 127 (G): H 8.637 8.637 7.660 0.977 RESID 128 (K): N 118.290 118.290 121.854 -3.564 RESID 128 (K): CA 51.740 51.740 54.805 -3.065 RESID 128 (K): H 7.158 7.158 8.416 -1.258 RESID 129 (G): N 108.507 108.507 108.045 0.462 RESID 129 (G): C 171.524 171.524 174.369 -2.845 RESID 129 (G): CA 42.113 42.113 46.139 -4.026 RESID 129 (G): H 8.913 8.913 7.803 1.110 RESID 130 (G): N 108.537 108.537 108.907 -0.370 RESID 130 (G): C 169.994 169.994 173.493 -3.499 RESID 130 (G): CA 42.419 42.419 44.765 -2.346 RESID 130 (G): H 8.723 8.723 8.435 0.288 RESID 131 (N): N 111.951 111.951 119.597 -7.646 RESID 131 (N): C 172.236 172.236 174.896 -2.660 RESID 131 (N): H 7.152 7.152 7.815 -0.663 RESID 132 (E): N 120.461 120.461 120.712 -0.251 RESID 132 (E): C 171.084 171.084 178.390 -7.306 RESID 132 (E): H 8.935 8.935 8.755 0.180 RESID 133 (E): N 120.137 120.137 118.178 1.959 RESID 133 (E): C 176.239 176.239 178.594 -2.355 RESID 133 (E): H 8.775 8.775 8.620 0.155 RESID 134 (S): N 114.981 114.981 115.803 -0.822 RESID 134 (S): CA 59.046 59.046 61.341 -2.295 RESID 134 (S): H 8.117 8.117 8.351 -0.234 RESID 135 (T): N 102.263 102.263 116.754 -14.491 RESID 135 (T): C 172.804 172.804 175.401 -2.597 RESID 135 (T): CA 60.029 60.029 64.754 -4.725 RESID 135 (T): H 7.206 7.206 7.671 -0.465 RESID 136 (K): N 122.108 122.108 120.644 1.464 RESID 136 (K): H 7.884 7.884 7.883 0.001 RESID 137 (T): N 105.718 105.718 109.911 -4.193 RESID 137 (T): H 8.630 8.630 7.617 1.013 RESID 138 (G): N 111.372 111.372 111.708 -0.336 RESID 138 (G): CA 42.483 42.483 45.121 -2.639 RESID 138 (G): H 7.426 7.426 7.949 -0.523 RESID 139 (N): N 107.496 107.496 120.638 -13.142 RESID 139 (N): H 7.545 7.545 8.230 -0.685 RESID 140 (A): N 114.542 114.542 125.165 -10.623 RESID 140 (A): C 173.571 173.571 176.972 -3.401 RESID 140 (A): H 6.368 6.368 8.355 -1.987 RESID 141 (G): N 105.287 105.287 110.100 -4.813 RESID 141 (G): C 173.542 173.542 174.616 -1.074 RESID 141 (G): H 8.271 8.271 8.558 -0.287 RESID 142 (S): N 118.771 118.771 116.892 1.879 RESID 142 (S): C 170.188 170.188 175.512 -5.324 RESID 142 (S): H 9.196 9.196 8.158 1.038 RESID 143 (R): N 120.189 120.189 115.800 4.389 RESID 143 (R): C 171.596 171.596 175.831 -4.235 RESID 143 (R): H 8.943 8.943 8.043 0.900 RESID 144 (L): N 122.907 122.907 120.954 1.953 RESID 144 (L): C 174.393 174.393 176.953 -2.560 RESID 144 (L): CA 53.375 53.375 56.105 -2.729 RESID 144 (L): H 8.395 8.395 7.626 0.769 RESID 145 (A): N 114.159 114.159 117.871 -3.712 RESID 145 (A): C 171.752 171.752 174.612 -2.860 RESID 145 (A): CA 48.129 48.129 52.347 -4.218 RESID 145 (A): H 7.356 7.356 7.677 -0.321 RESID 146 (C): N 110.738 110.738 121.452 -10.714 RESID 146 (C): C 170.087 170.087 173.579 -3.492 RESID 146 (C): CA 51.077 51.077 58.059 -6.982 RESID 146 (C): H 9.008 9.008 8.347 0.661 RESID 147 (G): N 106.461 106.461 112.759 -6.298 RESID 147 (G): C 167.909 167.909 172.107 -4.198 RESID 147 (G): CA 42.674 42.674 44.379 -1.705 RESID 147 (G): H 8.018 8.018 7.970 0.048 RESID 148 (V): N 124.054 124.054 121.208 2.846 RESID 148 (V): C 172.084 172.084 175.279 -3.195 RESID 148 (V): CA 59.635 59.635 63.743 -4.109 RESID 148 (V): H 8.434 8.434 8.435 -0.001 RESID 149 (I): N 126.918 126.918 128.772 -1.854 RESID 149 (I): C 171.804 171.804 174.195 -2.391 RESID 149 (I): CA 59.184 59.184 59.079 0.105 RESID 149 (I): H 8.613 8.613 8.728 -0.115 RESID 150 (G): N 116.493 116.493 116.065 0.428 RESID 150 (G): C 170.188 170.188 172.192 -2.004 RESID 150 (G): CA 40.120 40.120 44.475 -4.355 RESID 150 (G): H 9.283 9.283 7.546 1.737 RESID 151 (I): N 120.189 120.189 120.270 -0.081 RESID 151 (I): C 172.231 172.231 174.878 -2.647 RESID 151 (I): CA 60.372 60.372 62.742 -2.370 RESID 151 (I): H 8.943 8.943 8.292 0.651 RESID 152 (A): N 129.719 129.719 130.173 -0.454 RESID 152 (A): CA 46.772 46.772 51.536 -4.764 RESID 152 (A): H 8.170 8.170 8.056 0.114 N HA C CA CB H RESID 3 (K): 3.185 ----- -2.318 -4.350 ----- 0.982 RESID 4 (A): -2.024 ----- -3.008 -3.540 ----- 0.620 RESID 5 (V): 0.224 ----- -6.896 -4.184 ----- 1.335 RESID 6 (A): -4.125 ----- -4.253 -2.603 ----- 0.901 RESID 7 (V): 1.651 ----- -2.427 -3.284 ----- 1.276 RESID 8 (L): -1.638 ----- -3.281 -2.977 ----- 0.093 RESID 9 (K): -0.575 ----- -3.143 -3.620 ----- 0.210 RESID 10 (G): 0.363 ----- -3.368 -2.941 ----- 0.846 RESID 11 (D): 0.248 ----- -3.963 -3.979 ----- 0.047 RESID 12 (G): 0.067 ----- ----- -2.478 ----- -0.538 RESID 13 (P): ----- ----- -2.547 ----- ----- ----- RESID 14 (V): 1.624 ----- -2.113 0.900 ----- -0.567 RESID 15 (Q): 0.806 ----- -3.713 -4.177 ----- -0.861 RESID 16 (G): -2.610 ----- -4.262 -1.835 ----- -0.201 RESID 17 (I): 2.455 ----- -3.082 -1.012 ----- 0.080 RESID 18 (I): 4.782 ----- -5.847 -5.156 ----- 0.390 RESID 19 (N): -1.266 ----- -4.737 -2.890 ----- 0.275 RESID 20 (F): -6.643 ----- -1.592 -4.899 ----- -0.342 RESID 21 (E): 0.053 ----- -5.235 -1.699 ----- 1.033 RESID 22 (Q): 8.585 ----- ----- -2.883 ----- 0.454 RESID 23 (K): 4.061 ----- ----- 2.809 ----- 0.610 RESID 24 (E): ----- ----- ----- -7.828 ----- ----- RESID 25 (S): ----- ----- ----- -1.403 ----- ----- RESID 27 (G): -2.384 ----- ----- -0.927 ----- 0.036 RESID 28 (P): ----- ----- -2.352 ----- ----- ----- RESID 29 (V): -3.609 ----- -2.993 -3.258 ----- 1.178 RESID 30 (K): -1.153 ----- -2.667 -2.839 ----- 0.536 RESID 31 (V): -0.568 ----- -1.448 -2.371 ----- 1.381 RESID 32 (W): -3.036 ----- -4.888 -2.805 ----- 1.061 RESID 33 (G): -2.482 ----- -4.016 -3.851 ----- 0.153 RESID 34 (S): -4.435 ----- -3.205 -3.475 ----- -0.442 RESID 35 (I): -1.188 ----- -3.828 -2.289 ----- -0.533 RESID 36 (K): -3.553 ----- -3.590 -2.930 ----- 0.377 RESID 37 (G): -4.243 ----- -1.566 -1.893 ----- 0.255 RESID 38 (L): 1.091 ----- -3.202 -4.143 ----- -0.255 RESID 39 (T): -4.830 ----- -0.938 -4.963 ----- 0.404 RESID 40 (E): -0.466 ----- -0.912 -1.645 ----- 0.718 RESID 41 (G): 6.002 ----- -2.960 -5.338 ----- 0.465 RESID 42 (L): -3.540 ----- -1.713 -3.101 ----- 0.101 RESID 43 (H): -2.731 ----- -2.725 -4.736 ----- 1.141 RESID 44 (G): -5.802 ----- -3.916 -0.406 ----- 0.830 RESID 45 (F): 3.511 ----- ----- -2.573 ----- -0.165 RESID 46 (H): -3.284 ----- -1.942 -6.614 ----- -0.522 RESID 47 (V): -2.450 ----- -0.045 -3.609 ----- 0.120 RESID 48 (H): 5.425 ----- -2.363 -1.472 ----- 1.598 RESID 49 (E): -0.959 ----- -4.850 0.800 ----- 0.361 RESID 50 (F): -6.350 ----- 0.571 -5.526 ----- -0.412 RESID 51 (G): 13.520 ----- -4.701 ----- ----- 2.473 RESID 52 (D): -5.437 ----- ----- -5.322 ----- -2.009 RESID 53 (N): 10.765 ----- ----- -3.608 ----- 0.998 RESID 54 (T): ----- ----- -5.200 ----- ----- ----- RESID 55 (A): 5.206 ----- -1.948 -5.115 ----- 0.454 RESID 56 (G): 1.732 ----- -1.435 -2.632 ----- -0.091 RESID 57 (C): -5.475 ----- -1.114 -6.406 ----- 0.567 RESID 58 (T): 2.351 ----- ----- -6.696 ----- -0.473 RESID 59 (S): ----- ----- -4.471 -5.311 ----- ----- RESID 60 (A): -1.627 ----- ----- -2.895 ----- -1.095 RESID 61 (G): -5.183 ----- ----- -0.222 ----- 0.292 RESID 62 (P): ----- ----- -4.630 ----- ----- ----- RESID 63 (H): 0.395 ----- ----- -6.800 ----- -0.141 RESID 64 (F): ----- ----- -3.199 ----- ----- ----- RESID 65 (N): 2.194 ----- ----- -2.139 ----- 1.515 RESID 67 (L): 1.991 ----- -4.850 -3.648 ----- -0.243 RESID 68 (S): -4.656 ----- ----- -2.797 ----- -0.370 RESID 69 (R): 0.321 ----- -1.669 -5.240 ----- 0.581 RESID 70 (K): -1.183 ----- -6.554 -3.251 ----- 1.258 RESID 71 (H): -7.520 ----- -4.034 -6.014 ----- -1.861 RESID 72 (G): 8.606 ----- -5.935 -3.958 ----- -1.098 RESID 73 (G): -3.090 ----- ----- -1.938 ----- 1.073 RESID 74 (P): ----- ----- -1.223 ----- ----- ----- RESID 75 (K): -4.871 ----- -2.428 -4.947 ----- 0.725 RESID 76 (D): 7.555 ----- -3.185 -3.462 ----- -0.685 RESID 77 (E): 5.115 ----- -3.496 -2.007 ----- 0.506 RESID 78 (E): -5.938 ----- -8.408 -7.267 ----- -0.748 RESID 79 (R): 2.419 ----- -3.031 -2.981 ----- -0.446 RESID 80 (H): -0.297 ----- ----- -5.949 ----- 0.404 RESID 81 (V): ----- ----- -1.868 ----- ----- ----- RESID 82 (G): -10.224 ----- -1.521 -1.607 ----- 0.671 RESID 83 (D): 2.460 ----- -5.209 -0.403 ----- -0.936 RESID 84 (L): -1.152 ----- -1.956 -3.741 ----- -1.238 RESID 85 (G): -4.855 ----- -4.826 -0.870 ----- -1.011 RESID 86 (N): -3.029 ----- 0.010 -3.191 ----- -0.418 RESID 87 (V): -9.058 ----- -3.430 -4.813 ----- 0.810 RESID 88 (T): 0.438 ----- -2.717 -1.736 ----- 0.484 RESID 89 (A): 0.274 ----- -2.664 -4.214 ----- 1.085 RESID 90 (D): 0.295 ----- -3.392 -4.471 ----- 0.002 RESID 91 (K): -6.154 ----- -2.049 -2.864 ----- -0.525 RESID 92 (D): 0.650 ----- -2.712 -2.643 ----- 0.014 RESID 93 (G): 0.538 ----- -3.025 -2.097 ----- -0.197 RESID 94 (V): -4.377 ----- 0.292 -3.064 ----- 0.238 RESID 95 (A): 0.563 ----- -3.202 -3.976 ----- 1.111 RESID 96 (D): 2.445 ----- -2.875 ----- ----- -0.132 RESID 97 (V): -0.653 ----- -0.160 -2.253 ----- -0.145 RESID 98 (S): -2.106 ----- -3.116 -2.168 ----- 0.920 RESID 99 (I): 0.325 ----- -3.758 -2.633 ----- 1.535 RESID 100 (E): -3.093 ----- -2.916 -3.464 ----- 0.137 RESID 101 (D): 3.058 ----- -3.765 -1.311 ----- 1.085 RESID 102 (S): 0.539 ----- -3.176 -3.918 ----- 0.238 RESID 103 (V): 0.034 ----- ----- -0.180 ----- -0.289 RESID 104 (I): ----- ----- -4.779 -1.359 ----- ----- RESID 105 (S): -8.321 ----- -3.324 -3.450 ----- -0.662 RESID 106 (L): 1.176 ----- ----- ----- ----- 0.011 RESID 107 (S): ----- ----- -3.369 -4.737 ----- ----- RESID 108 (G): -5.885 ----- 0.163 -3.854 ----- 0.473 RESID 109 (D): 0.209 ----- -4.244 ----- ----- 0.324 RESID 110 (H): -0.549 ----- ----- ----- ----- 1.021 RESID 111 (S): -1.118 ----- ----- -2.602 ----- -0.769 RESID 112 (I): -1.663 ----- -5.318 -6.120 ----- -0.650 RESID 113 (I): -1.552 ----- -2.599 -4.192 ----- -0.274 RESID 114 (G): -2.153 ----- -3.685 -2.947 ----- 1.189 RESID 115 (R): -2.936 ----- -3.800 -2.653 ----- -0.301 RESID 116 (T): -5.370 ----- -3.688 -0.706 ----- -1.768 RESID 117 (L): 1.785 ----- -3.925 -4.051 ----- 0.059 RESID 118 (V): 0.477 ----- -4.400 -3.242 ----- 0.890 RESID 119 (V): -5.958 ----- -2.528 -4.383 ----- 0.219 RESID 120 (H): 5.916 ----- -1.244 -0.921 ----- 0.565 RESID 121 (E): 0.180 ----- -3.084 -0.397 ----- 1.151 RESID 122 (K): -6.507 ----- -3.151 -4.520 ----- 0.449 RESID 123 (A): -2.329 ----- -3.853 -2.546 ----- -0.676 RESID 124 (D): -4.115 ----- -0.076 -4.053 ----- 1.933 RESID 125 (D): 5.064 ----- -0.544 -1.228 ----- 1.938 RESID 126 (L): -6.605 ----- -3.969 ----- ----- 1.908 RESID 127 (G): -1.643 ----- ----- -3.321 ----- 0.977 RESID 128 (K): -3.564 ----- ----- -3.065 ----- -1.258 RESID 129 (G): 0.462 ----- -2.845 -4.026 ----- 1.110 RESID 130 (G): -0.370 ----- -3.499 -2.346 ----- 0.288 RESID 131 (N): -7.646 ----- -2.660 ----- ----- -0.663 RESID 132 (E): -0.251 ----- -7.306 ----- ----- 0.180 RESID 133 (E): 1.959 ----- -2.355 ----- ----- 0.155 RESID 134 (S): -0.822 ----- ----- -2.295 ----- -0.234 RESID 135 (T): -14.491 ----- -2.597 -4.725 ----- -0.465 RESID 136 (K): 1.464 ----- ----- ----- ----- 0.001 RESID 137 (T): -4.193 ----- ----- ----- ----- 1.013 RESID 138 (G): -0.336 ----- ----- -2.639 ----- -0.523 RESID 139 (N): -13.142 ----- ----- ----- ----- -0.685 RESID 140 (A): -10.623 ----- -3.401 ----- ----- -1.987 RESID 141 (G): -4.813 ----- -1.074 ----- ----- -0.287 RESID 142 (S): 1.879 ----- -5.324 ----- ----- 1.038 RESID 143 (R): 4.389 ----- -4.235 ----- ----- 0.900 RESID 144 (L): 1.953 ----- -2.560 -2.729 ----- 0.769 RESID 145 (A): -3.712 ----- -2.860 -4.218 ----- -0.321 RESID 146 (C): -10.714 ----- -3.492 -6.982 ----- 0.661 RESID 147 (G): -6.298 ----- -4.198 -1.705 ----- 0.048 RESID 148 (V): 2.846 ----- -3.195 -4.109 ----- -0.001 RESID 149 (I): -1.854 ----- -2.391 0.105 ----- -0.115 RESID 150 (G): 0.428 ----- -2.004 -4.355 ----- 1.737 RESID 151 (I): -0.081 ----- -2.647 -2.370 ----- 0.651 RESID 152 (A): -0.454 ----- ----- -4.764 ----- 0.114 DATA CS_STAT_INFO N RMS: 4.504 ppm Count: 136 Average Difference: 1.161 +/- 4.368 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.491 ppm Count: 120 Average Difference: 3.126 +/- 1.560 ppm DATA CS_STAT_INFO CA RMS: 3.670 ppm Count: 125 Average Difference: 3.214 +/- 1.779 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.848 ppm Count: 136 Average Difference: -0.222 +/- 0.822 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.840 -4.701 RESID 3 (K): N 123.998 123.998 118.613 5.385 RESID 3 (K): C 171.607 171.607 174.380 -2.773 RESID 3 (K): CA 51.178 51.178 54.924 -3.746 RESID 3 (K): H 8.666 8.666 7.437 1.229 RESID 4 (A): N 123.295 123.295 121.429 1.866 RESID 4 (A): C 172.145 172.145 175.060 -2.915 RESID 4 (A): CA 47.504 47.504 51.739 -4.234 RESID 4 (A): H 9.116 9.116 8.382 0.734 RESID 5 (V): N 121.466 121.466 120.733 0.733 RESID 5 (V): C 167.836 167.836 174.602 -6.766 RESID 5 (V): CA 56.875 56.875 61.467 -4.592 RESID 5 (V): H 9.545 9.545 9.020 0.525 RESID 6 (A): N 125.984 125.984 128.122 -2.138 RESID 6 (A): C 171.607 171.607 176.139 -4.532 RESID 6 (A): CA 47.471 47.471 50.508 -3.037 RESID 6 (A): H 9.177 9.177 8.279 0.898 RESID 7 (V): N 123.600 123.600 124.477 -0.877 RESID 7 (V): C 172.244 172.244 174.471 -2.227 RESID 7 (V): CA 58.476 58.476 61.870 -3.394 RESID 7 (V): H 9.116 9.116 7.938 1.178 RESID 8 (L): N 126.455 126.455 123.974 2.481 RESID 8 (L): C 172.557 172.557 175.731 -3.174 RESID 8 (L): CA 51.052 51.052 53.437 -2.385 RESID 8 (L): H 8.916 8.916 8.134 0.782 RESID 9 (K): N 120.820 120.820 120.655 0.165 RESID 9 (K): C 172.509 172.509 175.454 -2.945 RESID 9 (K): CA 51.897 51.897 55.316 -3.418 RESID 9 (K): H 8.315 8.315 8.684 -0.369 RESID 10 (G): N 111.249 111.249 110.236 1.013 RESID 10 (G): C 169.847 169.847 173.764 -3.917 RESID 10 (G): CA 42.275 42.275 44.956 -2.682 RESID 10 (G): H 8.968 8.968 8.286 0.682 RESID 11 (D): N 120.904 120.904 120.680 0.224 RESID 11 (D): C 173.132 173.132 177.199 -4.067 RESID 11 (D): CA 51.317 51.317 56.334 -5.017 RESID 11 (D): H 8.745 8.745 8.611 0.134 RESID 12 (G): N 109.862 109.862 108.984 0.878 RESID 12 (G): CA 41.200 41.200 43.423 -2.223 RESID 12 (G): H 7.985 7.985 8.424 -0.439 RESID 13 (P): C 173.640 173.640 175.781 -2.141 RESID 14 (V): N 120.414 120.414 117.059 3.355 RESID 14 (V): C 172.804 172.804 174.523 -1.719 RESID 14 (V): CA 59.884 59.884 58.950 0.934 RESID 14 (V): H 7.476 7.476 8.057 -0.581 RESID 15 (Q): N 122.664 122.664 123.328 -0.664 RESID 15 (Q): C 171.168 171.168 173.849 -2.681 RESID 15 (Q): CA 50.679 50.679 55.572 -4.893 RESID 15 (Q): H 7.938 7.938 8.306 -0.368 RESID 16 (G): N 107.018 107.018 111.173 -4.155 RESID 16 (G): C 167.726 167.726 172.975 -5.249 RESID 16 (G): CA 43.625 43.625 44.671 -1.046 RESID 16 (G): H 8.288 8.288 8.412 -0.124 RESID 17 (I): N 120.248 120.248 118.367 1.881 RESID 17 (I): C 171.194 171.194 174.206 -3.012 RESID 17 (I): CA 58.497 58.497 60.115 -1.618 RESID 17 (I): H 7.948 7.948 8.176 -0.228 RESID 18 (I): N 125.851 125.851 128.064 -2.213 RESID 18 (I): C 168.889 168.889 175.151 -6.262 RESID 18 (I): CA 53.431 53.431 59.298 -5.867 RESID 18 (I): H 8.725 8.725 8.554 0.171 RESID 19 (N): N 123.256 123.256 124.081 -0.825 RESID 19 (N): C 168.903 168.903 173.573 -4.670 RESID 19 (N): CA 49.088 49.088 51.008 -1.919 RESID 19 (N): H 8.727 8.727 8.810 -0.083 RESID 20 (F): N 113.849 113.849 122.879 -9.030 RESID 20 (F): C 173.219 173.219 174.043 -0.824 RESID 20 (F): CA 52.058 52.058 56.614 -4.556 RESID 20 (F): H 8.399 8.399 8.909 -0.510 RESID 21 (E): N 121.454 121.454 126.596 -5.142 RESID 21 (E): C 170.280 170.280 174.005 -3.725 RESID 21 (E): CA 53.044 53.044 54.556 -1.512 RESID 21 (E): H 9.526 9.526 7.837 1.689 RESID 22 (Q): N 130.340 130.340 125.414 4.926 RESID 22 (Q): CA 51.180 51.180 54.996 -3.816 RESID 22 (Q): H 9.305 9.305 7.841 1.464 RESID 23 (K): N 128.657 128.657 126.801 1.856 RESID 23 (K): CA 57.241 57.241 57.845 -0.604 RESID 23 (K): H 9.088 9.088 8.513 0.575 RESID 24 (E): CA 51.392 51.392 57.669 -6.277 RESID 25 (S): CA 58.078 58.078 60.533 -2.455 RESID 27 (G): N 108.125 108.125 108.497 -0.372 RESID 27 (G): CA 42.925 42.925 44.793 -1.868 RESID 27 (G): H 8.032 8.032 7.728 0.304 RESID 28 (P): C 173.128 173.128 176.150 -3.022 RESID 29 (V): N 121.267 121.267 124.531 -3.264 RESID 29 (V): C 172.198 172.198 175.808 -3.610 RESID 29 (V): CA 57.720 57.720 61.722 -4.002 RESID 29 (V): H 9.089 9.089 8.176 0.913 RESID 30 (K): N 127.589 127.589 129.747 -2.158 RESID 30 (K): C 172.098 172.098 174.768 -2.670 RESID 30 (K): CA 52.642 52.642 55.633 -2.991 RESID 30 (K): H 9.200 9.200 8.328 0.872 RESID 31 (V): N 126.037 126.037 123.743 2.294 RESID 31 (V): C 172.244 172.244 173.940 -1.696 RESID 31 (V): CA 57.139 57.139 59.662 -2.523 RESID 31 (V): H 9.282 9.282 7.943 1.339 RESID 32 (W): N 125.414 125.414 127.197 -1.783 RESID 32 (W): C 170.156 170.156 173.641 -3.485 RESID 32 (W): CA 53.137 53.137 57.351 -4.214 RESID 32 (W): H 8.983 8.983 8.323 0.660 RESID 33 (G): N 107.848 107.848 112.115 -4.267 RESID 33 (G): C 168.400 168.400 172.423 -4.023 RESID 33 (G): CA 41.567 41.567 44.775 -3.208 RESID 33 (G): H 8.360 8.360 7.768 0.592 RESID 34 (S): N 114.377 114.377 117.832 -3.455 RESID 34 (S): C 169.618 169.618 173.684 -4.066 RESID 34 (S): CA 53.875 53.875 56.624 -2.749 RESID 34 (S): H 7.838 7.838 7.932 -0.094 RESID 35 (I): N 123.149 123.149 123.216 -0.067 RESID 35 (I): C 169.713 169.713 174.755 -5.042 RESID 35 (I): CA 56.769 56.769 60.101 -3.332 RESID 35 (I): H 8.496 8.496 8.326 0.170 RESID 36 (K): N 123.803 123.803 125.787 -1.984 RESID 36 (K): C 172.260 172.260 175.136 -2.876 RESID 36 (K): CA 51.150 51.150 54.979 -3.829 RESID 36 (K): H 9.091 9.091 8.888 0.203 RESID 37 (G): N 105.495 105.495 109.701 -4.206 RESID 37 (G): C 171.641 171.641 172.561 -0.920 RESID 37 (G): CA 42.361 42.361 43.633 -1.272 RESID 37 (G): H 8.237 8.237 8.100 0.137 RESID 38 (L): N 120.966 120.966 115.455 5.511 RESID 38 (L): C 174.112 174.112 177.956 -3.844 RESID 38 (L): CA 50.471 50.471 53.431 -2.960 RESID 38 (L): H 8.156 8.156 8.280 -0.124 RESID 39 (T): N 110.363 110.363 115.785 -5.422 RESID 39 (T): C 173.102 173.102 174.405 -1.303 RESID 39 (T): CA 58.194 58.194 63.531 -5.337 RESID 39 (T): H 8.660 8.660 8.397 0.263 RESID 40 (E): N 125.818 125.818 129.833 -4.015 RESID 40 (E): C 173.134 173.134 174.123 -0.989 RESID 40 (E): CA 54.356 54.356 56.651 -2.296 RESID 40 (E): H 8.804 8.804 8.866 -0.062 RESID 41 (G): N 113.875 113.875 113.658 0.217 RESID 41 (G): C 170.046 170.046 172.832 -2.786 RESID 41 (G): CA 40.054 40.054 44.560 -4.506 RESID 41 (G): H 8.763 8.763 8.194 0.569 RESID 42 (L): N 120.137 120.137 122.525 -2.388 RESID 42 (L): C 174.218 174.218 176.305 -2.087 RESID 42 (L): CA 52.155 52.155 53.007 -0.852 RESID 42 (L): H 8.313 8.313 7.830 0.483 RESID 43 (H): N 114.385 114.385 123.381 -8.996 RESID 43 (H): C 171.504 171.504 175.398 -3.894 RESID 43 (H): CA 50.985 50.985 56.942 -5.957 RESID 43 (H): H 8.712 8.712 8.370 0.342 RESID 44 (G): N 108.872 108.872 112.645 -3.773 RESID 44 (G): C 168.656 168.656 171.705 -3.049 RESID 44 (G): CA 44.195 44.195 44.796 -0.601 RESID 44 (G): H 8.875 8.875 8.800 0.075 RESID 45 (F): N 126.439 126.439 122.004 4.435 RESID 45 (F): CA 53.098 53.098 57.434 -4.337 RESID 45 (F): H 8.111 8.111 7.642 0.469 RESID 46 (H): N 115.353 115.353 121.554 -6.201 RESID 46 (H): C 172.415 172.415 173.755 -1.340 RESID 46 (H): CA 49.206 49.206 54.937 -5.731 RESID 46 (H): H 8.107 8.107 8.692 -0.585 RESID 47 (V): N 120.548 120.548 118.467 2.081 RESID 47 (V): C 173.900 173.900 173.520 0.380 RESID 47 (V): CA 58.792 58.792 59.967 -1.175 RESID 47 (V): H 9.366 9.366 7.488 1.878 RESID 48 (H): N 129.236 129.236 118.129 11.107 RESID 48 (H): C 171.084 171.084 174.598 -3.514 RESID 48 (H): CA 52.756 52.756 55.864 -3.108 RESID 48 (H): H 10.210 10.210 8.556 1.654 RESID 49 (E): N 118.119 118.119 125.923 -7.804 RESID 49 (E): C 171.635 171.635 174.704 -3.069 RESID 49 (E): CA 57.759 57.759 55.465 2.294 RESID 49 (E): H 8.492 8.492 9.122 -0.630 RESID 50 (F): N 110.329 110.329 118.232 -7.903 RESID 50 (F): C 175.252 175.252 172.875 2.377 RESID 50 (F): CA 52.900 52.900 57.727 -4.827 RESID 50 (F): H 8.580 8.580 7.775 0.805 RESID 51 (G): N 119.251 119.251 109.193 10.058 RESID 51 (G): C 168.248 168.248 171.933 -3.685 RESID 51 (G): H 10.208 10.208 7.849 2.359 RESID 52 (D): N 114.958 114.958 118.079 -3.121 RESID 52 (D): CA 48.891 48.891 54.770 -5.880 RESID 52 (D): H 5.834 5.834 8.000 -2.166 RESID 53 (N): N 128.224 128.224 119.621 8.603 RESID 53 (N): CA 48.233 48.233 52.787 -4.554 RESID 53 (N): H 9.360 9.360 8.384 0.976 RESID 54 (T): C 168.656 168.656 175.337 -6.681 RESID 55 (A): N 126.661 126.661 122.049 4.612 RESID 55 (A): C 174.185 174.185 176.791 -2.606 RESID 55 (A): CA 46.155 46.155 52.062 -5.907 RESID 55 (A): H 8.390 8.390 8.429 -0.039 RESID 56 (G): N 107.903 107.903 106.775 1.128 RESID 56 (G): C 171.578 171.578 173.047 -1.469 RESID 56 (G): CA 42.580 42.580 45.068 -2.488 RESID 56 (G): H 7.282 7.282 7.550 -0.268 RESID 57 (C): N 117.952 117.952 123.499 -5.547 RESID 57 (C): C 175.209 175.209 175.178 0.031 RESID 57 (C): CA 49.088 49.088 56.512 -7.424 RESID 57 (C): H 8.900 8.900 8.364 0.536 RESID 58 (T): N 119.852 119.852 119.603 0.249 RESID 58 (T): CA 58.239 58.239 65.018 -6.779 RESID 58 (T): H 8.505 8.505 8.012 0.493 RESID 59 (S): C 170.763 170.763 175.292 -4.529 RESID 59 (S): CA 55.609 55.609 61.425 -5.816 RESID 60 (A): N 119.753 119.753 120.927 -1.174 RESID 60 (A): CA 49.940 49.940 52.028 -2.088 RESID 60 (A): H 6.898 6.898 8.136 -1.238 RESID 61 (G): N 101.351 101.351 109.153 -7.802 RESID 61 (G): CA 42.805 42.805 47.294 -4.489 RESID 61 (G): H 7.730 7.730 7.897 -0.167 RESID 62 (P): C 172.276 172.276 176.093 -3.817 RESID 63 (H): N 115.023 115.023 112.719 2.304 RESID 63 (H): CA 52.119 52.119 56.152 -4.033 RESID 63 (H): H 7.474 7.474 7.954 -0.480 RESID 64 (F): C 171.731 171.731 174.211 -2.480 RESID 65 (N): N 126.978 126.978 124.487 2.491 RESID 65 (N): CA 47.753 47.753 50.074 -2.321 RESID 65 (N): H 9.426 9.426 7.583 1.843 RESID 67 (L): N 117.937 117.937 116.261 1.676 RESID 67 (L): C 172.580 172.580 177.240 -4.660 RESID 67 (L): CA 50.911 50.911 55.826 -4.915 RESID 67 (L): H 7.720 7.720 8.063 -0.343 RESID 68 (S): N 110.842 110.842 115.008 -4.166 RESID 68 (S): CA 55.953 55.953 58.798 -2.845 RESID 68 (S): H 7.428 7.428 8.203 -0.775 RESID 69 (R): N 120.782 120.782 121.941 -1.159 RESID 69 (R): C 173.381 173.381 175.922 -2.541 RESID 69 (R): CA 50.543 50.543 57.081 -6.538 RESID 69 (R): H 8.508 8.508 7.843 0.665 RESID 70 (K): N 118.055 118.055 118.374 -0.319 RESID 70 (K): C 169.994 169.994 176.733 -6.739 RESID 70 (K): CA 52.596 52.596 56.000 -3.404 RESID 70 (K): H 8.745 8.745 8.384 0.361 RESID 71 (H): N 111.871 111.871 117.891 -6.020 RESID 71 (H): C 171.534 171.534 173.417 -1.883 RESID 71 (H): CA 52.549 52.549 57.768 -5.219 RESID 71 (H): H 7.152 7.152 8.698 -1.546 RESID 72 (G): N 112.910 112.910 105.377 7.533 RESID 72 (G): C 168.634 168.634 172.719 -4.085 RESID 72 (G): CA 41.274 41.274 45.056 -3.782 RESID 72 (G): H 7.209 7.209 7.630 -0.421 RESID 73 (G): N 105.207 105.207 108.469 -3.262 RESID 73 (G): CA 41.221 41.221 43.669 -2.447 RESID 73 (G): H 8.789 8.789 7.778 1.011 RESID 74 (P): C 175.753 175.753 176.644 -0.891 RESID 75 (K): N 114.868 114.868 112.825 2.043 RESID 75 (K): C 173.640 173.640 175.961 -2.321 RESID 75 (K): CA 51.103 51.103 56.126 -5.023 RESID 75 (K): H 8.651 8.651 7.740 0.911 RESID 76 (D): N 120.414 120.414 118.132 2.282 RESID 76 (D): C 172.557 172.557 175.431 -2.874 RESID 76 (D): CA 51.309 51.309 56.178 -4.869 RESID 76 (D): H 7.461 7.461 8.250 -0.789 RESID 77 (E): N 120.820 120.820 120.636 0.184 RESID 77 (E): C 174.101 174.101 176.243 -2.142 RESID 77 (E): CA 55.513 55.513 57.041 -1.528 RESID 77 (E): H 8.315 8.315 8.536 -0.221 RESID 78 (E): N 119.251 119.251 115.496 3.755 RESID 78 (E): C 168.285 168.285 177.361 -9.076 RESID 78 (E): CA 52.078 52.078 57.161 -5.083 RESID 78 (E): H 8.109 8.109 8.507 -0.398 RESID 79 (R): N 118.991 118.991 121.097 -2.106 RESID 79 (R): C 172.123 172.123 175.602 -3.479 RESID 79 (R): CA 51.074 51.074 54.163 -3.089 RESID 79 (R): H 6.999 6.999 7.974 -0.975 RESID 80 (H): N 118.000 118.000 119.457 -1.457 RESID 80 (H): CA 49.953 49.953 55.759 -5.806 RESID 80 (H): H 8.355 8.355 7.932 0.423 RESID 81 (V): C 173.460 173.460 174.682 -1.222 RESID 82 (G): N 97.322 97.322 106.269 -8.947 RESID 82 (G): C 170.370 170.370 171.815 -1.445 RESID 82 (G): CA 42.688 42.688 44.474 -1.786 RESID 82 (G): H 8.487 8.487 7.485 1.002 RESID 83 (D): N 120.890 120.890 119.091 1.799 RESID 83 (D): C 168.737 168.737 173.923 -5.186 RESID 83 (D): CA 52.918 52.918 54.381 -1.463 RESID 83 (D): H 7.127 7.127 7.905 -0.778 RESID 84 (L): N 120.154 120.154 125.137 -4.983 RESID 84 (L): C 173.212 173.212 175.158 -1.946 RESID 84 (L): CA 50.433 50.433 54.006 -3.573 RESID 84 (L): H 7.128 7.128 7.963 -0.836 RESID 85 (G): N 106.867 106.867 107.054 -0.187 RESID 85 (G): C 167.654 167.654 173.173 -5.519 RESID 85 (G): CA 43.011 43.011 44.082 -1.071 RESID 85 (G): H 8.260 8.260 8.282 -0.022 RESID 86 (N): N 117.454 117.454 118.064 -0.610 RESID 86 (N): C 173.942 173.942 174.033 -0.091 RESID 86 (N): CA 49.266 49.266 52.843 -3.577 RESID 86 (N): H 8.041 8.041 8.597 -0.556 RESID 87 (V): N 113.370 113.370 125.749 -12.379 RESID 87 (V): C 171.526 171.526 173.798 -2.272 RESID 87 (V): CA 55.708 55.708 60.836 -5.128 RESID 87 (V): H 8.960 8.960 7.894 1.066 RESID 88 (T): N 117.939 117.939 121.191 -3.252 RESID 88 (T): C 170.367 170.367 172.546 -2.179 RESID 88 (T): CA 58.694 58.694 60.767 -2.072 RESID 88 (T): H 8.681 8.681 7.943 0.738 RESID 89 (A): N 128.674 128.674 128.942 -0.268 RESID 89 (A): C 174.480 174.480 175.876 -1.396 RESID 89 (A): CA 46.369 46.369 49.417 -3.048 RESID 89 (A): H 9.377 9.377 8.305 1.072 RESID 90 (D): N 124.235 124.235 126.387 -2.152 RESID 90 (D): C 173.825 173.825 177.064 -3.239 RESID 90 (D): CA 49.347 49.347 56.870 -7.523 RESID 90 (D): H 8.455 8.455 8.736 -0.281 RESID 91 (K): N 114.942 114.942 119.638 -4.696 RESID 91 (K): C 174.101 174.101 175.479 -1.378 RESID 91 (K): CA 55.279 55.279 55.586 -0.307 RESID 91 (K): H 8.231 8.231 8.306 -0.075 RESID 92 (D): N 119.251 119.251 117.416 1.835 RESID 92 (D): C 173.020 173.020 175.843 -2.823 RESID 92 (D): CA 51.127 51.127 54.535 -3.408 RESID 92 (D): H 8.109 8.109 7.474 0.635 RESID 93 (G): N 110.868 110.868 110.352 0.516 RESID 93 (G): C 169.706 169.706 173.079 -3.373 RESID 93 (G): CA 43.763 43.763 45.032 -1.269 RESID 93 (G): H 8.405 8.405 8.397 0.008 RESID 94 (V): N 118.755 118.755 118.726 0.029 RESID 94 (V): C 173.510 173.510 173.773 -0.263 RESID 94 (V): CA 58.185 58.185 61.176 -2.991 RESID 94 (V): H 7.814 7.814 7.461 0.353 RESID 95 (A): N 131.313 131.313 130.426 0.887 RESID 95 (A): C 171.635 171.635 175.912 -4.277 RESID 95 (A): CA 46.914 46.914 49.778 -2.864 RESID 95 (A): H 9.763 9.763 8.254 1.509 RESID 96 (D): N 125.170 125.170 124.886 0.284 RESID 96 (D): C 172.336 172.336 175.552 -3.216 RESID 96 (D): H 8.515 8.515 8.520 -0.005 RESID 97 (V): N 125.879 125.879 126.956 -1.077 RESID 97 (V): C 173.488 173.488 175.095 -1.607 RESID 97 (V): CA 58.243 58.243 61.095 -2.852 RESID 97 (V): H 8.703 8.703 7.964 0.739 RESID 98 (S): N 123.017 123.017 127.196 -4.179 RESID 98 (S): C 169.715 169.715 172.931 -3.216 RESID 98 (S): CA 55.068 55.068 57.054 -1.986 RESID 98 (S): H 8.784 8.784 8.896 -0.112 RESID 99 (I): N 125.807 125.807 121.634 4.173 RESID 99 (I): C 171.321 171.321 175.142 -3.821 RESID 99 (I): CA 57.155 57.155 60.252 -3.097 RESID 99 (I): H 9.411 9.411 8.528 0.883 RESID 100 (E): N 124.068 124.068 123.563 0.505 RESID 100 (E): C 172.098 172.098 175.333 -3.235 RESID 100 (E): CA 52.290 52.290 54.929 -2.639 RESID 100 (E): H 8.652 8.652 8.600 0.052 RESID 101 (D): N 126.109 126.109 122.198 3.911 RESID 101 (D): C 171.144 171.144 175.437 -4.293 RESID 101 (D): CA 51.419 51.419 54.555 -3.136 RESID 101 (D): H 9.317 9.317 8.555 0.762 RESID 102 (S): N 118.470 118.470 118.725 -0.255 RESID 102 (S): C 171.596 171.596 175.015 -3.419 RESID 102 (S): CA 55.245 55.245 57.050 -1.805 RESID 102 (S): H 8.933 8.933 8.044 0.889 RESID 103 (V): N 123.179 123.179 116.413 6.766 RESID 103 (V): CA 61.450 61.450 63.331 -1.881 RESID 103 (V): H 8.148 8.148 8.387 -0.239 RESID 104 (I): C 169.576 169.576 174.574 -4.998 RESID 104 (I): CA 60.194 60.194 60.066 0.128 RESID 105 (S): N 107.618 107.618 119.078 -11.460 RESID 105 (S): C 170.046 170.046 174.105 -4.059 RESID 105 (S): CA 52.550 52.550 58.064 -5.514 RESID 105 (S): H 6.988 6.988 8.193 -1.205 RESID 106 (L): N 120.137 120.137 128.464 -8.327 RESID 106 (L): H 8.313 8.313 8.111 0.202 RESID 107 (S): C 170.701 170.701 173.619 -2.918 RESID 107 (S): CA 54.540 54.540 58.674 -4.134 RESID 108 (G): N 107.603 107.603 114.121 -6.518 RESID 108 (G): C 173.128 173.128 173.128 0.000 RESID 108 (G): CA 41.287 41.287 45.038 -3.751 RESID 108 (G): H 8.717 8.717 8.202 0.515 RESID 109 (D): N 120.664 120.664 123.899 -3.235 RESID 109 (D): C 171.904 171.904 176.668 -4.764 RESID 109 (D): H 9.019 9.019 8.905 0.114 RESID 110 (H): N 116.324 116.324 117.879 -1.555 RESID 110 (H): H 9.283 9.283 8.754 0.529 RESID 111 (S): N 110.225 110.225 108.733 1.492 RESID 111 (S): CA 54.681 54.681 57.976 -3.295 RESID 111 (S): H 7.156 7.156 7.639 -0.483 RESID 112 (I): N 117.053 117.053 121.498 -4.445 RESID 112 (I): C 171.419 171.419 176.356 -4.937 RESID 112 (I): CA 57.239 57.239 62.322 -5.083 RESID 112 (I): H 7.837 7.837 8.516 -0.679 RESID 113 (I): N 121.032 121.032 121.464 -0.432 RESID 113 (I): C 173.604 173.604 176.556 -2.952 RESID 113 (I): CA 58.318 58.318 62.886 -4.568 RESID 113 (I): H 7.592 7.592 7.320 0.272 RESID 114 (G): N 112.661 112.661 115.975 -3.314 RESID 114 (G): C 169.739 169.739 174.189 -4.450 RESID 114 (G): CA 41.910 41.910 45.506 -3.596 RESID 114 (G): H 9.575 9.575 8.735 0.840 RESID 115 (R): N 118.398 118.398 123.071 -4.673 RESID 115 (R): C 171.079 171.079 175.712 -4.633 RESID 115 (R): CA 51.663 51.663 54.099 -2.436 RESID 115 (R): H 7.464 7.464 7.565 -0.101 RESID 116 (T): N 112.218 112.218 116.842 -4.624 RESID 116 (T): C 169.821 169.821 173.985 -4.164 RESID 116 (T): CA 59.633 59.633 60.923 -1.290 RESID 116 (T): H 6.677 6.677 8.477 -1.800 RESID 117 (L): N 129.477 129.477 128.876 0.601 RESID 117 (L): C 171.126 171.126 176.497 -5.371 RESID 117 (L): CA 50.415 50.415 54.169 -3.755 RESID 117 (L): H 8.799 8.799 7.951 0.848 RESID 118 (V): N 125.091 125.091 124.793 0.298 RESID 118 (V): C 170.267 170.267 175.475 -5.208 RESID 118 (V): CA 58.139 58.139 61.925 -3.786 RESID 118 (V): H 8.906 8.906 8.358 0.548 RESID 119 (V): N 120.716 120.716 126.690 -5.974 RESID 119 (V): C 171.175 171.175 174.188 -3.013 RESID 119 (V): CA 55.271 55.271 60.506 -5.235 RESID 119 (V): H 7.982 7.982 7.749 0.233 RESID 120 (H): N 125.052 125.052 124.292 0.760 RESID 120 (H): C 172.599 172.599 173.612 -1.013 RESID 120 (H): CA 53.394 53.394 54.776 -1.382 RESID 120 (H): H 8.935 8.935 7.525 1.410 RESID 121 (E): N 121.453 121.453 123.120 -1.667 RESID 121 (E): C 172.304 172.304 175.640 -3.336 RESID 121 (E): CA 56.090 56.090 56.267 -0.177 RESID 121 (E): H 9.178 9.178 8.167 1.011 RESID 122 (K): N 115.248 115.248 122.892 -7.644 RESID 122 (K): C 171.523 171.523 174.218 -2.695 RESID 122 (K): CA 50.619 50.619 55.659 -5.040 RESID 122 (K): H 8.478 8.478 7.877 0.601 RESID 123 (A): N 120.866 120.866 126.312 -5.446 RESID 123 (A): C 173.219 173.219 176.736 -3.517 RESID 123 (A): CA 48.850 48.850 53.220 -4.370 RESID 123 (A): H 7.796 7.796 8.491 -0.695 RESID 124 (D): N 121.799 121.799 125.096 -3.297 RESID 124 (D): C 174.458 174.458 176.493 -2.035 RESID 124 (D): CA 49.408 49.408 54.300 -4.892 RESID 124 (D): H 10.165 10.165 8.428 1.737 RESID 125 (D): N 129.369 129.369 118.018 11.351 RESID 125 (D): C 175.231 175.231 176.001 -0.770 RESID 125 (D): CA 50.939 50.939 55.030 -4.091 RESID 125 (D): H 10.055 10.055 7.715 2.340 RESID 126 (L): N 117.190 117.190 121.719 -4.529 RESID 126 (L): C 173.964 173.964 178.521 -4.557 RESID 126 (L): H 10.483 10.483 8.506 1.977 RESID 127 (G): N 103.809 103.809 105.914 -2.105 RESID 127 (G): CA 42.878 42.878 46.088 -3.210 RESID 127 (G): H 8.637 8.637 8.007 0.630 RESID 128 (K): N 118.290 118.290 121.728 -3.438 RESID 128 (K): CA 51.740 51.740 57.668 -5.928 RESID 128 (K): H 7.158 7.158 8.263 -1.105 RESID 129 (G): N 108.507 108.507 106.837 1.670 RESID 129 (G): C 171.524 171.524 174.058 -2.534 RESID 129 (G): CA 42.113 42.113 44.894 -2.781 RESID 129 (G): H 8.913 8.913 7.851 1.062 RESID 130 (G): N 108.537 108.537 109.493 -0.956 RESID 130 (G): C 169.994 169.994 172.854 -2.860 RESID 130 (G): CA 42.419 42.419 45.377 -2.958 RESID 130 (G): H 8.723 8.723 8.273 0.450 RESID 131 (N): N 111.951 111.951 117.771 -5.820 RESID 131 (N): C 172.236 172.236 175.951 -3.715 RESID 131 (N): H 7.152 7.152 7.696 -0.544 RESID 132 (E): N 120.461 120.461 121.605 -1.144 RESID 132 (E): C 171.084 171.084 176.745 -5.661 RESID 132 (E): H 8.935 8.935 8.725 0.210 RESID 133 (E): N 120.137 120.137 117.362 2.775 RESID 133 (E): C 176.239 176.239 178.666 -2.427 RESID 133 (E): H 8.775 8.775 8.464 0.311 RESID 134 (S): N 114.981 114.981 115.240 -0.259 RESID 134 (S): CA 59.046 59.046 61.224 -2.178 RESID 134 (S): H 8.117 8.117 8.150 -0.033 RESID 135 (T): N 102.263 102.263 116.863 -14.600 RESID 135 (T): C 172.804 172.804 175.280 -2.476 RESID 135 (T): CA 60.029 60.029 64.159 -4.130 RESID 135 (T): H 7.206 7.206 8.432 -1.226 RESID 136 (K): N 122.108 122.108 120.464 1.644 RESID 136 (K): H 7.884 7.884 7.750 0.134 RESID 137 (T): N 105.718 105.718 111.519 -5.801 RESID 137 (T): H 8.630 8.630 7.718 0.912 RESID 138 (G): N 111.372 111.372 109.674 1.698 RESID 138 (G): CA 42.483 42.483 45.289 -2.806 RESID 138 (G): H 7.426 7.426 8.192 -0.766 RESID 139 (N): N 107.496 107.496 117.332 -9.836 RESID 139 (N): H 7.545 7.545 7.336 0.209 RESID 140 (A): N 114.542 114.542 127.225 -12.683 RESID 140 (A): C 173.571 173.571 176.590 -3.019 RESID 140 (A): H 6.368 6.368 8.245 -1.877 RESID 141 (G): N 105.287 105.287 107.206 -1.919 RESID 141 (G): C 173.542 173.542 174.739 -1.197 RESID 141 (G): H 8.271 8.271 7.953 0.318 RESID 142 (S): N 118.771 118.771 116.526 2.245 RESID 142 (S): C 170.188 170.188 175.168 -4.980 RESID 142 (S): H 9.196 9.196 8.795 0.401 RESID 143 (R): N 120.189 120.189 118.303 1.886 RESID 143 (R): C 171.596 171.596 177.540 -5.944 RESID 143 (R): H 8.943 8.943 7.931 1.012 RESID 144 (L): N 122.907 122.907 119.925 2.982 RESID 144 (L): C 174.393 174.393 176.446 -2.053 RESID 144 (L): CA 53.375 53.375 56.845 -3.470 RESID 144 (L): H 8.395 8.395 7.976 0.419 RESID 145 (A): N 114.159 114.159 115.766 -1.607 RESID 145 (A): C 171.752 171.752 175.077 -3.325 RESID 145 (A): CA 48.129 48.129 51.800 -3.671 RESID 145 (A): H 7.356 7.356 7.651 -0.295 RESID 146 (C): N 110.738 110.738 121.450 -10.712 RESID 146 (C): C 170.087 170.087 174.265 -4.178 RESID 146 (C): CA 51.077 51.077 58.726 -7.649 RESID 146 (C): H 9.008 9.008 8.268 0.740 RESID 147 (G): N 106.461 106.461 110.064 -3.603 RESID 147 (G): C 167.909 167.909 172.391 -4.482 RESID 147 (G): CA 42.674 42.674 45.188 -2.514 RESID 147 (G): H 8.018 8.018 8.116 -0.098 RESID 148 (V): N 124.054 124.054 123.469 0.585 RESID 148 (V): C 172.084 172.084 175.259 -3.175 RESID 148 (V): CA 59.635 59.635 63.736 -4.101 RESID 148 (V): H 8.434 8.434 8.483 -0.049 RESID 149 (I): N 126.918 126.918 128.788 -1.870 RESID 149 (I): C 171.804 171.804 175.429 -3.625 RESID 149 (I): CA 59.184 59.184 58.912 0.272 RESID 149 (I): H 8.613 8.613 8.843 -0.230 RESID 150 (G): N 116.493 116.493 114.382 2.111 RESID 150 (G): C 170.188 170.188 172.629 -2.441 RESID 150 (G): CA 40.120 40.120 44.848 -4.728 RESID 150 (G): H 9.283 9.283 8.103 1.180 RESID 151 (I): N 120.189 120.189 122.205 -2.016 RESID 151 (I): C 172.231 172.231 173.989 -1.758 RESID 151 (I): CA 60.372 60.372 62.344 -1.972 RESID 151 (I): H 8.943 8.943 8.656 0.287 RESID 152 (A): N 129.719 129.719 131.274 -1.555 RESID 152 (A): CA 46.772 46.772 51.815 -5.043 RESID 152 (A): H 8.170 8.170 7.749 0.421 N HA C CA CB H RESID 3 (K): 5.385 ----- -2.773 -3.746 ----- 1.229 RESID 4 (A): 1.866 ----- -2.915 -4.234 ----- 0.734 RESID 5 (V): 0.733 ----- -6.766 -4.592 ----- 0.525 RESID 6 (A): -2.138 ----- -4.532 -3.037 ----- 0.898 RESID 7 (V): -0.877 ----- -2.227 -3.394 ----- 1.178 RESID 8 (L): 2.481 ----- -3.174 -2.385 ----- 0.782 RESID 9 (K): 0.165 ----- -2.945 -3.418 ----- -0.369 RESID 10 (G): 1.013 ----- -3.917 -2.682 ----- 0.682 RESID 11 (D): 0.224 ----- -4.067 -5.017 ----- 0.134 RESID 12 (G): 0.878 ----- ----- -2.223 ----- -0.439 RESID 13 (P): ----- ----- -2.141 ----- ----- ----- RESID 14 (V): 3.355 ----- -1.719 0.934 ----- -0.581 RESID 15 (Q): -0.664 ----- -2.681 -4.893 ----- -0.368 RESID 16 (G): -4.155 ----- -5.249 -1.046 ----- -0.124 RESID 17 (I): 1.881 ----- -3.012 -1.618 ----- -0.228 RESID 18 (I): -2.213 ----- -6.262 -5.867 ----- 0.171 RESID 19 (N): -0.825 ----- -4.670 -1.919 ----- -0.083 RESID 20 (F): -9.030 ----- -0.824 -4.556 ----- -0.510 RESID 21 (E): -5.142 ----- -3.725 -1.512 ----- 1.689 RESID 22 (Q): 4.926 ----- ----- -3.816 ----- 1.464 RESID 23 (K): 1.856 ----- ----- -0.604 ----- 0.575 RESID 24 (E): ----- ----- ----- -6.277 ----- ----- RESID 25 (S): ----- ----- ----- -2.455 ----- ----- RESID 27 (G): -0.372 ----- ----- -1.868 ----- 0.304 RESID 28 (P): ----- ----- -3.022 ----- ----- ----- RESID 29 (V): -3.264 ----- -3.610 -4.002 ----- 0.913 RESID 30 (K): -2.158 ----- -2.670 -2.991 ----- 0.872 RESID 31 (V): 2.294 ----- -1.696 -2.523 ----- 1.339 RESID 32 (W): -1.783 ----- -3.485 -4.214 ----- 0.660 RESID 33 (G): -4.267 ----- -4.023 -3.208 ----- 0.592 RESID 34 (S): -3.455 ----- -4.066 -2.749 ----- -0.094 RESID 35 (I): -0.067 ----- -5.042 -3.332 ----- 0.170 RESID 36 (K): -1.984 ----- -2.876 -3.829 ----- 0.203 RESID 37 (G): -4.206 ----- -0.920 -1.272 ----- 0.137 RESID 38 (L): 5.511 ----- -3.844 -2.960 ----- -0.124 RESID 39 (T): -5.422 ----- -1.303 -5.337 ----- 0.263 RESID 40 (E): -4.015 ----- -0.989 -2.296 ----- -0.062 RESID 41 (G): 0.217 ----- -2.786 -4.506 ----- 0.569 RESID 42 (L): -2.388 ----- -2.087 -0.852 ----- 0.483 RESID 43 (H): -8.996 ----- -3.894 -5.957 ----- 0.342 RESID 44 (G): -3.773 ----- -3.049 -0.601 ----- 0.075 RESID 45 (F): 4.435 ----- ----- -4.337 ----- 0.469 RESID 46 (H): -6.201 ----- -1.340 -5.731 ----- -0.585 RESID 47 (V): 2.081 ----- 0.380 -1.175 ----- 1.878 RESID 48 (H): 11.107 ----- -3.514 -3.108 ----- 1.654 RESID 49 (E): -7.804 ----- -3.069 2.294 ----- -0.630 RESID 50 (F): -7.903 ----- 2.377 -4.827 ----- 0.805 RESID 51 (G): 10.058 ----- -3.685 ----- ----- 2.359 RESID 52 (D): -3.121 ----- ----- -5.880 ----- -2.166 RESID 53 (N): 8.603 ----- ----- -4.554 ----- 0.976 RESID 54 (T): ----- ----- -6.681 ----- ----- ----- RESID 55 (A): 4.612 ----- -2.606 -5.907 ----- -0.039 RESID 56 (G): 1.128 ----- -1.469 -2.488 ----- -0.268 RESID 57 (C): -5.547 ----- 0.031 -7.424 ----- 0.536 RESID 58 (T): 0.249 ----- ----- -6.779 ----- 0.493 RESID 59 (S): ----- ----- -4.529 -5.816 ----- ----- RESID 60 (A): -1.174 ----- ----- -2.088 ----- -1.238 RESID 61 (G): -7.802 ----- ----- -4.489 ----- -0.167 RESID 62 (P): ----- ----- -3.817 ----- ----- ----- RESID 63 (H): 2.304 ----- ----- -4.033 ----- -0.480 RESID 64 (F): ----- ----- -2.480 ----- ----- ----- RESID 65 (N): 2.491 ----- ----- -2.321 ----- 1.843 RESID 67 (L): 1.676 ----- -4.660 -4.915 ----- -0.343 RESID 68 (S): -4.166 ----- ----- -2.845 ----- -0.775 RESID 69 (R): -1.159 ----- -2.541 -6.538 ----- 0.665 RESID 70 (K): -0.319 ----- -6.739 -3.404 ----- 0.361 RESID 71 (H): -6.020 ----- -1.883 -5.219 ----- -1.546 RESID 72 (G): 7.533 ----- -4.085 -3.782 ----- -0.421 RESID 73 (G): -3.262 ----- ----- -2.447 ----- 1.011 RESID 74 (P): ----- ----- -0.891 ----- ----- ----- RESID 75 (K): 2.043 ----- -2.321 -5.023 ----- 0.911 RESID 76 (D): 2.282 ----- -2.874 -4.869 ----- -0.789 RESID 77 (E): 0.184 ----- -2.142 -1.528 ----- -0.221 RESID 78 (E): 3.755 ----- -9.076 -5.083 ----- -0.398 RESID 79 (R): -2.106 ----- -3.479 -3.089 ----- -0.975 RESID 80 (H): -1.457 ----- ----- -5.806 ----- 0.423 RESID 81 (V): ----- ----- -1.222 ----- ----- ----- RESID 82 (G): -8.947 ----- -1.445 -1.786 ----- 1.002 RESID 83 (D): 1.799 ----- -5.186 -1.463 ----- -0.778 RESID 84 (L): -4.983 ----- -1.946 -3.573 ----- -0.836 RESID 85 (G): -0.187 ----- -5.519 -1.071 ----- -0.022 RESID 86 (N): -0.610 ----- -0.091 -3.577 ----- -0.556 RESID 87 (V): -12.379 ----- -2.272 -5.128 ----- 1.066 RESID 88 (T): -3.252 ----- -2.179 -2.072 ----- 0.738 RESID 89 (A): -0.268 ----- -1.396 -3.048 ----- 1.072 RESID 90 (D): -2.152 ----- -3.239 -7.523 ----- -0.281 RESID 91 (K): -4.696 ----- -1.378 -0.307 ----- -0.075 RESID 92 (D): 1.835 ----- -2.823 -3.408 ----- 0.635 RESID 93 (G): 0.516 ----- -3.373 -1.269 ----- 0.008 RESID 94 (V): 0.029 ----- -0.263 -2.991 ----- 0.353 RESID 95 (A): 0.887 ----- -4.277 -2.864 ----- 1.509 RESID 96 (D): 0.284 ----- -3.216 ----- ----- -0.005 RESID 97 (V): -1.077 ----- -1.607 -2.852 ----- 0.739 RESID 98 (S): -4.179 ----- -3.216 -1.986 ----- -0.112 RESID 99 (I): 4.173 ----- -3.821 -3.097 ----- 0.883 RESID 100 (E): 0.505 ----- -3.235 -2.639 ----- 0.052 RESID 101 (D): 3.911 ----- -4.293 -3.136 ----- 0.762 RESID 102 (S): -0.255 ----- -3.419 -1.805 ----- 0.889 RESID 103 (V): 6.766 ----- ----- -1.881 ----- -0.239 RESID 104 (I): ----- ----- -4.998 0.128 ----- ----- RESID 105 (S): -11.460 ----- -4.059 -5.514 ----- -1.205 RESID 106 (L): -8.327 ----- ----- ----- ----- 0.202 RESID 107 (S): ----- ----- -2.918 -4.134 ----- ----- RESID 108 (G): -6.518 ----- 0.000 -3.751 ----- 0.515 RESID 109 (D): -3.235 ----- -4.764 ----- ----- 0.114 RESID 110 (H): -1.555 ----- ----- ----- ----- 0.529 RESID 111 (S): 1.492 ----- ----- -3.295 ----- -0.483 RESID 112 (I): -4.445 ----- -4.937 -5.083 ----- -0.679 RESID 113 (I): -0.432 ----- -2.952 -4.568 ----- 0.272 RESID 114 (G): -3.314 ----- -4.450 -3.596 ----- 0.840 RESID 115 (R): -4.673 ----- -4.633 -2.436 ----- -0.101 RESID 116 (T): -4.624 ----- -4.164 -1.290 ----- -1.800 RESID 117 (L): 0.601 ----- -5.371 -3.755 ----- 0.848 RESID 118 (V): 0.298 ----- -5.208 -3.786 ----- 0.548 RESID 119 (V): -5.974 ----- -3.013 -5.235 ----- 0.233 RESID 120 (H): 0.760 ----- -1.013 -1.382 ----- 1.410 RESID 121 (E): -1.667 ----- -3.336 -0.177 ----- 1.011 RESID 122 (K): -7.644 ----- -2.695 -5.040 ----- 0.601 RESID 123 (A): -5.446 ----- -3.517 -4.370 ----- -0.695 RESID 124 (D): -3.297 ----- -2.035 -4.892 ----- 1.737 RESID 125 (D): 11.351 ----- -0.770 -4.091 ----- 2.340 RESID 126 (L): -4.529 ----- -4.557 ----- ----- 1.977 RESID 127 (G): -2.105 ----- ----- -3.210 ----- 0.630 RESID 128 (K): -3.438 ----- ----- -5.928 ----- -1.105 RESID 129 (G): 1.670 ----- -2.534 -2.781 ----- 1.062 RESID 130 (G): -0.956 ----- -2.860 -2.958 ----- 0.450 RESID 131 (N): -5.820 ----- -3.715 ----- ----- -0.544 RESID 132 (E): -1.144 ----- -5.661 ----- ----- 0.210 RESID 133 (E): 2.775 ----- -2.427 ----- ----- 0.311 RESID 134 (S): -0.259 ----- ----- -2.178 ----- -0.033 RESID 135 (T): -14.600 ----- -2.476 -4.130 ----- -1.226 RESID 136 (K): 1.644 ----- ----- ----- ----- 0.134 RESID 137 (T): -5.801 ----- ----- ----- ----- 0.912 RESID 138 (G): 1.698 ----- ----- -2.806 ----- -0.766 RESID 139 (N): -9.836 ----- ----- ----- ----- 0.209 RESID 140 (A): -12.683 ----- -3.019 ----- ----- -1.877 RESID 141 (G): -1.919 ----- -1.197 ----- ----- 0.318 RESID 142 (S): 2.245 ----- -4.980 ----- ----- 0.401 RESID 143 (R): 1.886 ----- -5.944 ----- ----- 1.012 RESID 144 (L): 2.982 ----- -2.053 -3.470 ----- 0.419 RESID 145 (A): -1.607 ----- -3.325 -3.671 ----- -0.295 RESID 146 (C): -10.712 ----- -4.178 -7.649 ----- 0.740 RESID 147 (G): -3.603 ----- -4.482 -2.514 ----- -0.098 RESID 148 (V): 0.585 ----- -3.175 -4.101 ----- -0.049 RESID 149 (I): -1.870 ----- -3.625 0.272 ----- -0.230 RESID 150 (G): 2.111 ----- -2.441 -4.728 ----- 1.180 RESID 151 (I): -2.016 ----- -1.758 -1.972 ----- 0.287 RESID 152 (A): -1.555 ----- ----- -5.043 ----- 0.421 DATA CS_STAT_INFO N RMS: 4.704 ppm Count: 136 Average Difference: 1.317 +/- 4.533 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.557 ppm Count: 120 Average Difference: 3.145 +/- 1.667 ppm DATA CS_STAT_INFO CA RMS: 3.833 ppm Count: 125 Average Difference: 3.397 +/- 1.781 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.852 ppm Count: 136 Average Difference: -0.256 +/- 0.815 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.827 -3.688 RESID 3 (K): N 123.998 123.998 118.703 5.295 RESID 3 (K): C 171.607 171.607 174.051 -2.444 RESID 3 (K): CA 51.178 51.178 54.418 -3.240 RESID 3 (K): H 8.666 8.666 7.488 1.178 RESID 4 (A): N 123.295 123.295 123.759 -0.464 RESID 4 (A): C 172.145 172.145 175.429 -3.284 RESID 4 (A): CA 47.504 47.504 50.750 -3.246 RESID 4 (A): H 9.116 9.116 8.288 0.828 RESID 5 (V): N 121.466 121.466 120.939 0.527 RESID 5 (V): C 167.836 167.836 174.189 -6.353 RESID 5 (V): CA 56.875 56.875 61.046 -4.171 RESID 5 (V): H 9.545 9.545 8.966 0.579 RESID 6 (A): N 125.984 125.984 130.146 -4.162 RESID 6 (A): C 171.607 171.607 176.094 -4.487 RESID 6 (A): CA 47.471 47.471 50.672 -3.201 RESID 6 (A): H 9.177 9.177 8.345 0.832 RESID 7 (V): N 123.600 123.600 120.730 2.870 RESID 7 (V): C 172.244 172.244 174.124 -1.880 RESID 7 (V): CA 58.476 58.476 61.292 -2.816 RESID 7 (V): H 9.116 9.116 8.059 1.057 RESID 8 (L): N 126.455 126.455 126.931 -0.476 RESID 8 (L): C 172.557 172.557 176.649 -4.092 RESID 8 (L): CA 51.052 51.052 53.910 -2.858 RESID 8 (L): H 8.916 8.916 8.289 0.627 RESID 9 (K): N 120.820 120.820 123.780 -2.960 RESID 9 (K): C 172.509 172.509 174.841 -2.332 RESID 9 (K): CA 51.897 51.897 55.694 -3.797 RESID 9 (K): H 8.315 8.315 8.924 -0.609 RESID 10 (G): N 111.249 111.249 112.149 -0.900 RESID 10 (G): C 169.847 169.847 172.723 -2.876 RESID 10 (G): CA 42.275 42.275 45.407 -3.132 RESID 10 (G): H 8.968 8.968 8.355 0.613 RESID 11 (D): N 120.904 120.904 122.426 -1.522 RESID 11 (D): C 173.132 173.132 176.072 -2.940 RESID 11 (D): CA 51.317 51.317 53.533 -2.216 RESID 11 (D): H 8.745 8.745 8.520 0.225 RESID 12 (G): N 109.862 109.862 111.204 -1.342 RESID 12 (G): CA 41.200 41.200 44.305 -3.105 RESID 12 (G): H 7.985 7.985 7.473 0.512 RESID 13 (P): C 173.640 173.640 175.030 -1.390 RESID 14 (V): N 120.414 120.414 123.922 -3.508 RESID 14 (V): C 172.804 172.804 174.225 -1.421 RESID 14 (V): CA 59.884 59.884 60.282 -0.398 RESID 14 (V): H 7.476 7.476 8.412 -0.936 RESID 15 (Q): N 122.664 122.664 128.782 -6.118 RESID 15 (Q): C 171.168 171.168 174.089 -2.921 RESID 15 (Q): CA 50.679 50.679 54.413 -3.733 RESID 15 (Q): H 7.938 7.938 8.893 -0.955 RESID 16 (G): N 107.018 107.018 111.665 -4.647 RESID 16 (G): C 167.726 167.726 172.785 -5.059 RESID 16 (G): CA 43.625 43.625 44.881 -1.256 RESID 16 (G): H 8.288 8.288 8.343 -0.055 RESID 17 (I): N 120.248 120.248 118.886 1.362 RESID 17 (I): C 171.194 171.194 174.205 -3.011 RESID 17 (I): CA 58.497 58.497 59.868 -1.371 RESID 17 (I): H 7.948 7.948 7.849 0.099 RESID 18 (I): N 125.851 125.851 125.906 -0.055 RESID 18 (I): C 168.889 168.889 174.842 -5.953 RESID 18 (I): CA 53.431 53.431 58.598 -5.167 RESID 18 (I): H 8.725 8.725 8.262 0.463 RESID 19 (N): N 123.256 123.256 123.960 -0.704 RESID 19 (N): C 168.903 168.903 173.177 -4.274 RESID 19 (N): CA 49.088 49.088 51.211 -2.123 RESID 19 (N): H 8.727 8.727 7.969 0.758 RESID 20 (F): N 113.849 113.849 119.977 -6.128 RESID 20 (F): C 173.219 173.219 174.097 -0.878 RESID 20 (F): CA 52.058 52.058 57.377 -5.319 RESID 20 (F): H 8.399 8.399 8.364 0.035 RESID 21 (E): N 121.454 121.454 125.729 -4.275 RESID 21 (E): C 170.280 170.280 174.641 -4.361 RESID 21 (E): CA 53.044 53.044 54.802 -1.758 RESID 21 (E): H 9.526 9.526 8.503 1.023 RESID 22 (Q): N 130.340 130.340 123.798 6.542 RESID 22 (Q): CA 51.180 51.180 55.389 -4.208 RESID 22 (Q): H 9.305 9.305 8.249 1.056 RESID 23 (K): N 128.657 128.657 122.095 6.562 RESID 23 (K): CA 57.241 57.241 54.226 3.015 RESID 23 (K): H 9.088 9.088 8.455 0.633 RESID 24 (E): CA 51.392 51.392 58.814 -7.422 RESID 25 (S): CA 58.078 58.078 59.413 -1.335 RESID 27 (G): N 108.125 108.125 111.894 -3.769 RESID 27 (G): CA 42.925 42.925 44.843 -1.918 RESID 27 (G): H 8.032 8.032 7.937 0.095 RESID 28 (P): C 173.128 173.128 176.425 -3.297 RESID 29 (V): N 121.267 121.267 127.081 -5.814 RESID 29 (V): C 172.198 172.198 175.310 -3.112 RESID 29 (V): CA 57.720 57.720 62.644 -4.924 RESID 29 (V): H 9.089 9.089 8.217 0.872 RESID 30 (K): N 127.589 127.589 129.781 -2.192 RESID 30 (K): C 172.098 172.098 175.516 -3.418 RESID 30 (K): CA 52.642 52.642 54.532 -1.890 RESID 30 (K): H 9.200 9.200 8.193 1.007 RESID 31 (V): N 126.037 126.037 117.341 8.696 RESID 31 (V): C 172.244 172.244 173.822 -1.578 RESID 31 (V): CA 57.139 57.139 60.318 -3.179 RESID 31 (V): H 9.282 9.282 8.108 1.174 RESID 32 (W): N 125.414 125.414 118.673 6.741 RESID 32 (W): C 170.156 170.156 174.121 -3.965 RESID 32 (W): CA 53.137 53.137 55.404 -2.267 RESID 32 (W): H 8.983 8.983 7.948 1.035 RESID 33 (G): N 107.848 107.848 108.196 -0.348 RESID 33 (G): C 168.400 168.400 171.996 -3.596 RESID 33 (G): CA 41.567 41.567 45.440 -3.873 RESID 33 (G): H 8.360 8.360 8.455 -0.095 RESID 34 (S): N 114.377 114.377 116.496 -2.119 RESID 34 (S): C 169.618 169.618 173.671 -4.053 RESID 34 (S): CA 53.875 53.875 55.752 -1.877 RESID 34 (S): H 7.838 7.838 8.284 -0.446 RESID 35 (I): N 123.149 123.149 120.902 2.247 RESID 35 (I): C 169.713 169.713 174.405 -4.692 RESID 35 (I): CA 56.769 56.769 59.057 -2.288 RESID 35 (I): H 8.496 8.496 8.387 0.109 RESID 36 (K): N 123.803 123.803 123.302 0.501 RESID 36 (K): C 172.260 172.260 175.512 -3.252 RESID 36 (K): CA 51.150 51.150 55.107 -3.957 RESID 36 (K): H 9.091 9.091 8.544 0.547 RESID 37 (G): N 105.495 105.495 110.675 -5.180 RESID 37 (G): C 171.641 171.641 172.715 -1.074 RESID 37 (G): CA 42.361 42.361 43.144 -0.783 RESID 37 (G): H 8.237 8.237 8.129 0.108 RESID 38 (L): N 120.966 120.966 118.398 2.568 RESID 38 (L): C 174.112 174.112 177.583 -3.471 RESID 38 (L): CA 50.471 50.471 54.655 -4.184 RESID 38 (L): H 8.156 8.156 8.276 -0.120 RESID 39 (T): N 110.363 110.363 116.288 -5.925 RESID 39 (T): C 173.102 173.102 173.768 -0.666 RESID 39 (T): CA 58.194 58.194 63.908 -5.714 RESID 39 (T): H 8.660 8.660 8.346 0.314 RESID 40 (E): N 125.818 125.818 126.551 -0.733 RESID 40 (E): C 173.134 173.134 174.487 -1.353 RESID 40 (E): CA 54.356 54.356 54.966 -0.610 RESID 40 (E): H 8.804 8.804 7.896 0.908 RESID 41 (G): N 113.875 113.875 107.219 6.656 RESID 41 (G): C 170.046 170.046 172.935 -2.889 RESID 41 (G): CA 40.054 40.054 44.040 -3.986 RESID 41 (G): H 8.763 8.763 8.437 0.326 RESID 42 (L): N 120.137 120.137 119.638 0.499 RESID 42 (L): C 174.218 174.218 174.449 -0.231 RESID 42 (L): CA 52.155 52.155 55.020 -2.865 RESID 42 (L): H 8.313 8.313 8.279 0.034 RESID 43 (H): N 114.385 114.385 122.351 -7.966 RESID 43 (H): C 171.504 171.504 174.418 -2.914 RESID 43 (H): CA 50.985 50.985 55.944 -4.959 RESID 43 (H): H 8.712 8.712 8.247 0.465 RESID 44 (G): N 108.872 108.872 114.987 -6.115 RESID 44 (G): C 168.656 168.656 172.174 -3.518 RESID 44 (G): CA 44.195 44.195 45.342 -1.147 RESID 44 (G): H 8.875 8.875 7.881 0.994 RESID 45 (F): N 126.439 126.439 119.669 6.770 RESID 45 (F): CA 53.098 53.098 54.011 -0.913 RESID 45 (F): H 8.111 8.111 8.244 -0.133 RESID 46 (H): N 115.353 115.353 126.374 -11.021 RESID 46 (H): C 172.415 172.415 174.118 -1.703 RESID 46 (H): CA 49.206 49.206 54.697 -5.491 RESID 46 (H): H 8.107 8.107 8.642 -0.535 RESID 47 (V): N 120.548 120.548 123.068 -2.520 RESID 47 (V): C 173.900 173.900 173.716 0.184 RESID 47 (V): CA 58.792 58.792 60.107 -1.315 RESID 47 (V): H 9.366 9.366 7.444 1.922 RESID 48 (H): N 129.236 129.236 120.245 8.991 RESID 48 (H): C 171.084 171.084 173.057 -1.973 RESID 48 (H): CA 52.756 52.756 55.191 -2.435 RESID 48 (H): H 10.210 10.210 6.892 3.318 RESID 49 (E): N 118.119 118.119 120.569 -2.450 RESID 49 (E): C 171.635 171.635 174.378 -2.743 RESID 49 (E): CA 57.759 57.759 55.671 2.088 RESID 49 (E): H 8.492 8.492 8.705 -0.213 RESID 50 (F): N 110.329 110.329 122.529 -12.200 RESID 50 (F): C 175.252 175.252 174.981 0.271 RESID 50 (F): CA 52.900 52.900 56.949 -4.049 RESID 50 (F): H 8.580 8.580 8.832 -0.252 RESID 51 (G): N 119.251 119.251 111.309 7.942 RESID 51 (G): C 168.248 168.248 172.533 -4.285 RESID 51 (G): H 10.208 10.208 7.585 2.623 RESID 52 (D): N 114.958 114.958 118.142 -3.184 RESID 52 (D): CA 48.891 48.891 54.743 -5.852 RESID 52 (D): H 5.834 5.834 8.575 -2.741 RESID 53 (N): N 128.224 128.224 119.433 8.791 RESID 53 (N): CA 48.233 48.233 52.933 -4.700 RESID 53 (N): H 9.360 9.360 8.009 1.351 RESID 54 (T): C 168.656 168.656 175.076 -6.420 RESID 55 (A): N 126.661 126.661 122.456 4.205 RESID 55 (A): C 174.185 174.185 176.390 -2.205 RESID 55 (A): CA 46.155 46.155 52.429 -6.274 RESID 55 (A): H 8.390 8.390 8.056 0.334 RESID 56 (G): N 107.903 107.903 106.305 1.598 RESID 56 (G): C 171.578 171.578 173.620 -2.042 RESID 56 (G): CA 42.580 42.580 44.531 -1.950 RESID 56 (G): H 7.282 7.282 7.374 -0.092 RESID 57 (C): N 117.952 117.952 124.650 -6.698 RESID 57 (C): C 175.209 175.209 175.347 -0.138 RESID 57 (C): CA 49.088 49.088 56.171 -7.083 RESID 57 (C): H 8.900 8.900 8.257 0.643 RESID 58 (T): N 119.852 119.852 120.255 -0.403 RESID 58 (T): CA 58.239 58.239 64.939 -6.700 RESID 58 (T): H 8.505 8.505 8.076 0.429 RESID 59 (S): C 170.763 170.763 175.170 -4.407 RESID 59 (S): CA 55.609 55.609 60.757 -5.148 RESID 60 (A): N 119.753 119.753 123.352 -3.599 RESID 60 (A): CA 49.940 49.940 51.909 -1.969 RESID 60 (A): H 6.898 6.898 8.099 -1.201 RESID 61 (G): N 101.351 101.351 107.371 -6.020 RESID 61 (G): CA 42.805 42.805 43.985 -1.180 RESID 61 (G): H 7.730 7.730 7.586 0.144 RESID 62 (P): C 172.276 172.276 174.898 -2.622 RESID 63 (H): N 115.023 115.023 118.283 -3.260 RESID 63 (H): CA 52.119 52.119 55.693 -3.574 RESID 63 (H): H 7.474 7.474 7.405 0.069 RESID 64 (F): C 171.731 171.731 175.159 -3.428 RESID 65 (N): N 126.978 126.978 120.835 6.143 RESID 65 (N): CA 47.753 47.753 49.648 -1.895 RESID 65 (N): H 9.426 9.426 8.874 0.552 RESID 67 (L): N 117.937 117.937 113.764 4.173 RESID 67 (L): C 172.580 172.580 177.072 -4.492 RESID 67 (L): CA 50.911 50.911 54.877 -3.966 RESID 67 (L): H 7.720 7.720 7.898 -0.178 RESID 68 (S): N 110.842 110.842 112.778 -1.936 RESID 68 (S): CA 55.953 55.953 57.468 -1.515 RESID 68 (S): H 7.428 7.428 7.838 -0.410 RESID 69 (R): N 120.782 120.782 121.099 -0.317 RESID 69 (R): C 173.381 173.381 175.864 -2.483 RESID 69 (R): CA 50.543 50.543 56.247 -5.704 RESID 69 (R): H 8.508 8.508 7.621 0.887 RESID 70 (K): N 118.055 118.055 121.288 -3.233 RESID 70 (K): C 169.994 169.994 176.630 -6.636 RESID 70 (K): CA 52.596 52.596 57.751 -5.155 RESID 70 (K): H 8.745 8.745 8.462 0.283 RESID 71 (H): N 111.871 111.871 116.447 -4.576 RESID 71 (H): C 171.534 171.534 174.493 -2.959 RESID 71 (H): CA 52.549 52.549 58.185 -5.636 RESID 71 (H): H 7.152 7.152 9.087 -1.935 RESID 72 (G): N 112.910 112.910 107.227 5.683 RESID 72 (G): C 168.634 168.634 172.847 -4.213 RESID 72 (G): CA 41.274 41.274 44.795 -3.521 RESID 72 (G): H 7.209 7.209 7.659 -0.450 RESID 73 (G): N 105.207 105.207 107.499 -2.292 RESID 73 (G): CA 41.221 41.221 44.075 -2.853 RESID 73 (G): H 8.789 8.789 8.086 0.703 RESID 74 (P): C 175.753 175.753 176.333 -0.580 RESID 75 (K): N 114.868 114.868 113.268 1.600 RESID 75 (K): C 173.640 173.640 174.747 -1.107 RESID 75 (K): CA 51.103 51.103 56.846 -5.743 RESID 75 (K): H 8.651 8.651 7.856 0.795 RESID 76 (D): N 120.414 120.414 114.821 5.593 RESID 76 (D): C 172.557 172.557 174.892 -2.335 RESID 76 (D): CA 51.309 51.309 53.644 -2.335 RESID 76 (D): H 7.461 7.461 7.496 -0.035 RESID 77 (E): N 120.820 120.820 119.834 0.986 RESID 77 (E): C 174.101 174.101 175.553 -1.452 RESID 77 (E): CA 55.513 55.513 57.968 -2.455 RESID 77 (E): H 8.315 8.315 8.653 -0.338 RESID 78 (E): N 119.251 119.251 118.456 0.795 RESID 78 (E): C 168.285 168.285 175.163 -6.878 RESID 78 (E): CA 52.078 52.078 57.306 -5.228 RESID 78 (E): H 8.109 8.109 8.563 -0.454 RESID 79 (R): N 118.991 118.991 119.981 -0.990 RESID 79 (R): C 172.123 172.123 175.297 -3.174 RESID 79 (R): CA 51.074 51.074 54.358 -3.284 RESID 79 (R): H 6.999 6.999 8.190 -1.191 RESID 80 (H): N 118.000 118.000 122.994 -4.994 RESID 80 (H): CA 49.953 49.953 56.575 -6.622 RESID 80 (H): H 8.355 8.355 8.479 -0.124 RESID 81 (V): C 173.460 173.460 176.028 -2.568 RESID 82 (G): N 97.322 97.322 108.421 -11.099 RESID 82 (G): C 170.370 170.370 172.967 -2.597 RESID 82 (G): CA 42.688 42.688 45.696 -3.007 RESID 82 (G): H 8.487 8.487 7.697 0.790 RESID 83 (D): N 120.890 120.890 118.505 2.385 RESID 83 (D): C 168.737 168.737 173.515 -4.778 RESID 83 (D): CA 52.918 52.918 53.742 -0.824 RESID 83 (D): H 7.127 7.127 7.357 -0.230 RESID 84 (L): N 120.154 120.154 120.676 -0.522 RESID 84 (L): C 173.212 173.212 174.102 -0.890 RESID 84 (L): CA 50.433 50.433 54.174 -3.741 RESID 84 (L): H 7.128 7.128 7.912 -0.784 RESID 85 (G): N 106.867 106.867 107.854 -0.987 RESID 85 (G): C 167.654 167.654 172.172 -4.518 RESID 85 (G): CA 43.011 43.011 45.164 -2.153 RESID 85 (G): H 8.260 8.260 7.774 0.486 RESID 86 (N): N 117.454 117.454 119.009 -1.555 RESID 86 (N): C 173.942 173.942 174.069 -0.127 RESID 86 (N): CA 49.266 49.266 52.226 -2.960 RESID 86 (N): H 8.041 8.041 8.343 -0.302 RESID 87 (V): N 113.370 113.370 123.869 -10.499 RESID 87 (V): C 171.526 171.526 174.665 -3.139 RESID 87 (V): CA 55.708 55.708 60.089 -4.380 RESID 87 (V): H 8.960 8.960 8.303 0.657 RESID 88 (T): N 117.939 117.939 116.255 1.684 RESID 88 (T): C 170.367 170.367 172.661 -2.294 RESID 88 (T): CA 58.694 58.694 59.572 -0.878 RESID 88 (T): H 8.681 8.681 8.342 0.339 RESID 89 (A): N 128.674 128.674 126.014 2.660 RESID 89 (A): C 174.480 174.480 175.001 -0.521 RESID 89 (A): CA 46.369 46.369 50.605 -4.236 RESID 89 (A): H 9.377 9.377 8.173 1.204 RESID 90 (D): N 124.235 124.235 118.563 5.672 RESID 90 (D): C 173.825 173.825 176.643 -2.818 RESID 90 (D): CA 49.347 49.347 52.305 -2.958 RESID 90 (D): H 8.455 8.455 8.095 0.360 RESID 91 (K): N 114.942 114.942 120.396 -5.454 RESID 91 (K): C 174.101 174.101 177.508 -3.407 RESID 91 (K): CA 55.279 55.279 58.988 -3.709 RESID 91 (K): H 8.231 8.231 8.598 -0.367 RESID 92 (D): N 119.251 119.251 118.040 1.211 RESID 92 (D): C 173.020 173.020 175.692 -2.672 RESID 92 (D): CA 51.127 51.127 54.803 -3.676 RESID 92 (D): H 8.109 8.109 8.200 -0.090 RESID 93 (G): N 110.868 110.868 108.087 2.781 RESID 93 (G): C 169.706 169.706 173.484 -3.778 RESID 93 (G): CA 43.763 43.763 44.905 -1.142 RESID 93 (G): H 8.405 8.405 7.759 0.646 RESID 94 (V): N 118.755 118.755 117.551 1.204 RESID 94 (V): C 173.510 173.510 173.904 -0.394 RESID 94 (V): CA 58.185 58.185 59.487 -1.302 RESID 94 (V): H 7.814 7.814 7.450 0.364 RESID 95 (A): N 131.313 131.313 129.831 1.482 RESID 95 (A): C 171.635 171.635 176.138 -4.503 RESID 95 (A): CA 46.914 46.914 50.597 -3.683 RESID 95 (A): H 9.763 9.763 8.342 1.421 RESID 96 (D): N 125.170 125.170 121.867 3.303 RESID 96 (D): C 172.336 172.336 175.799 -3.463 RESID 96 (D): H 8.515 8.515 8.533 -0.018 RESID 97 (V): N 125.879 125.879 117.330 8.549 RESID 97 (V): C 173.488 173.488 176.096 -2.608 RESID 97 (V): CA 58.243 58.243 61.370 -3.127 RESID 97 (V): H 8.703 8.703 8.254 0.449 RESID 98 (S): N 123.017 123.017 121.343 1.674 RESID 98 (S): C 169.715 169.715 173.933 -4.218 RESID 98 (S): CA 55.068 55.068 58.742 -3.674 RESID 98 (S): H 8.784 8.784 8.379 0.405 RESID 99 (I): N 125.807 125.807 122.487 3.320 RESID 99 (I): C 171.321 171.321 174.911 -3.590 RESID 99 (I): CA 57.155 57.155 59.999 -2.844 RESID 99 (I): H 9.411 9.411 7.867 1.544 RESID 100 (E): N 124.068 124.068 126.455 -2.387 RESID 100 (E): C 172.098 172.098 174.584 -2.486 RESID 100 (E): CA 52.290 52.290 54.703 -2.413 RESID 100 (E): H 8.652 8.652 8.718 -0.066 RESID 101 (D): N 126.109 126.109 123.445 2.664 RESID 101 (D): C 171.144 171.144 175.047 -3.903 RESID 101 (D): CA 51.419 51.419 53.630 -2.211 RESID 101 (D): H 9.317 9.317 8.522 0.795 RESID 102 (S): N 118.470 118.470 118.665 -0.195 RESID 102 (S): C 171.596 171.596 173.476 -1.880 RESID 102 (S): CA 55.245 55.245 57.297 -2.052 RESID 102 (S): H 8.933 8.933 8.218 0.715 RESID 103 (V): N 123.179 123.179 124.907 -1.728 RESID 103 (V): CA 61.450 61.450 63.504 -2.054 RESID 103 (V): H 8.148 8.148 9.375 -1.227 RESID 104 (I): C 169.576 169.576 173.466 -3.890 RESID 104 (I): CA 60.194 60.194 59.889 0.305 RESID 105 (S): N 107.618 107.618 117.502 -9.884 RESID 105 (S): C 170.046 170.046 173.833 -3.787 RESID 105 (S): CA 52.550 52.550 56.821 -4.271 RESID 105 (S): H 6.988 6.988 7.943 -0.955 RESID 106 (L): N 120.137 120.137 126.489 -6.352 RESID 106 (L): H 8.313 8.313 7.871 0.442 RESID 107 (S): C 170.701 170.701 173.499 -2.798 RESID 107 (S): CA 54.540 54.540 58.777 -4.237 RESID 108 (G): N 107.603 107.603 115.147 -7.544 RESID 108 (G): C 173.128 173.128 173.376 -0.248 RESID 108 (G): CA 41.287 41.287 44.753 -3.466 RESID 108 (G): H 8.717 8.717 7.857 0.860 RESID 109 (D): N 120.664 120.664 123.433 -2.769 RESID 109 (D): C 171.904 171.904 176.202 -4.298 RESID 109 (D): H 9.019 9.019 8.327 0.692 RESID 110 (H): N 116.324 116.324 114.557 1.767 RESID 110 (H): H 9.283 9.283 8.643 0.640 RESID 111 (S): N 110.225 110.225 117.635 -7.410 RESID 111 (S): CA 54.681 54.681 57.728 -3.047 RESID 111 (S): H 7.156 7.156 8.394 -1.238 RESID 112 (I): N 117.053 117.053 125.473 -8.420 RESID 112 (I): C 171.419 171.419 176.462 -5.043 RESID 112 (I): CA 57.239 57.239 61.438 -4.199 RESID 112 (I): H 7.837 7.837 8.013 -0.176 RESID 113 (I): N 121.032 121.032 117.560 3.472 RESID 113 (I): C 173.604 173.604 175.540 -1.936 RESID 113 (I): CA 58.318 58.318 60.694 -2.376 RESID 113 (I): H 7.592 7.592 7.763 -0.171 RESID 114 (G): N 112.661 112.661 111.660 1.001 RESID 114 (G): C 169.739 169.739 173.383 -3.644 RESID 114 (G): CA 41.910 41.910 45.327 -3.417 RESID 114 (G): H 9.575 9.575 8.605 0.970 RESID 115 (R): N 118.398 118.398 120.132 -1.734 RESID 115 (R): C 171.079 171.079 174.948 -3.869 RESID 115 (R): CA 51.663 51.663 55.534 -3.871 RESID 115 (R): H 7.464 7.464 7.759 -0.295 RESID 116 (T): N 112.218 112.218 117.929 -5.711 RESID 116 (T): C 169.821 169.821 173.562 -3.741 RESID 116 (T): CA 59.633 59.633 61.622 -1.989 RESID 116 (T): H 6.677 6.677 8.317 -1.640 RESID 117 (L): N 129.477 129.477 127.623 1.854 RESID 117 (L): C 171.126 171.126 174.989 -3.863 RESID 117 (L): CA 50.415 50.415 53.909 -3.494 RESID 117 (L): H 8.799 8.799 8.941 -0.142 RESID 118 (V): N 125.091 125.091 120.440 4.651 RESID 118 (V): C 170.267 170.267 174.420 -4.153 RESID 118 (V): CA 58.139 58.139 60.847 -2.708 RESID 118 (V): H 8.906 8.906 8.373 0.533 RESID 119 (V): N 120.716 120.716 124.526 -3.810 RESID 119 (V): C 171.175 171.175 173.753 -2.578 RESID 119 (V): CA 55.271 55.271 59.883 -4.612 RESID 119 (V): H 7.982 7.982 8.016 -0.034 RESID 120 (H): N 125.052 125.052 119.066 5.986 RESID 120 (H): C 172.599 172.599 173.981 -1.382 RESID 120 (H): CA 53.394 53.394 55.422 -2.027 RESID 120 (H): H 8.935 8.935 8.574 0.361 RESID 121 (E): N 121.453 121.453 121.566 -0.113 RESID 121 (E): C 172.304 172.304 175.481 -3.177 RESID 121 (E): CA 56.090 56.090 56.285 -0.195 RESID 121 (E): H 9.178 9.178 8.132 1.046 RESID 122 (K): N 115.248 115.248 122.894 -7.646 RESID 122 (K): C 171.523 171.523 174.923 -3.400 RESID 122 (K): CA 50.619 50.619 56.093 -5.474 RESID 122 (K): H 8.478 8.478 8.006 0.472 RESID 123 (A): N 120.866 120.866 126.927 -6.061 RESID 123 (A): C 173.219 173.219 176.949 -3.730 RESID 123 (A): CA 48.850 48.850 53.139 -4.289 RESID 123 (A): H 7.796 7.796 8.759 -0.963 RESID 124 (D): N 121.799 121.799 124.267 -2.468 RESID 124 (D): C 174.458 174.458 175.640 -1.182 RESID 124 (D): CA 49.408 49.408 53.319 -3.911 RESID 124 (D): H 10.165 10.165 8.020 2.145 RESID 125 (D): N 129.369 129.369 121.895 7.474 RESID 125 (D): C 175.231 175.231 175.957 -0.726 RESID 125 (D): CA 50.939 50.939 55.868 -4.929 RESID 125 (D): H 10.055 10.055 7.729 2.326 RESID 126 (L): N 117.190 117.190 126.433 -9.243 RESID 126 (L): C 173.964 173.964 178.768 -4.804 RESID 126 (L): H 10.483 10.483 8.207 2.276 RESID 127 (G): N 103.809 103.809 106.779 -2.970 RESID 127 (G): CA 42.878 42.878 46.425 -3.547 RESID 127 (G): H 8.637 8.637 8.009 0.628 RESID 128 (K): N 118.290 118.290 120.050 -1.760 RESID 128 (K): CA 51.740 51.740 56.823 -5.083 RESID 128 (K): H 7.158 7.158 8.495 -1.337 RESID 129 (G): N 108.507 108.507 107.739 0.768 RESID 129 (G): C 171.524 171.524 174.761 -3.237 RESID 129 (G): CA 42.113 42.113 46.342 -4.229 RESID 129 (G): H 8.913 8.913 7.988 0.925 RESID 130 (G): N 108.537 108.537 110.468 -1.931 RESID 130 (G): C 169.994 169.994 173.179 -3.185 RESID 130 (G): CA 42.419 42.419 44.733 -2.314 RESID 130 (G): H 8.723 8.723 8.409 0.314 RESID 131 (N): N 111.951 111.951 117.301 -5.350 RESID 131 (N): C 172.236 172.236 174.300 -2.064 RESID 131 (N): H 7.152 7.152 7.757 -0.605 RESID 132 (E): N 120.461 120.461 121.973 -1.512 RESID 132 (E): C 171.084 171.084 177.759 -6.675 RESID 132 (E): H 8.935 8.935 8.819 0.116 RESID 133 (E): N 120.137 120.137 118.633 1.504 RESID 133 (E): C 176.239 176.239 178.732 -2.493 RESID 133 (E): H 8.775 8.775 8.462 0.313 RESID 134 (S): N 114.981 114.981 113.945 1.036 RESID 134 (S): CA 59.046 59.046 61.877 -2.831 RESID 134 (S): H 8.117 8.117 8.424 -0.307 RESID 135 (T): N 102.263 102.263 117.751 -15.488 RESID 135 (T): C 172.804 172.804 175.695 -2.891 RESID 135 (T): CA 60.029 60.029 65.697 -5.668 RESID 135 (T): H 7.206 7.206 7.972 -0.766 RESID 136 (K): N 122.108 122.108 120.285 1.823 RESID 136 (K): H 7.884 7.884 7.670 0.214 RESID 137 (T): N 105.718 105.718 110.734 -5.016 RESID 137 (T): H 8.630 8.630 8.293 0.337 RESID 138 (G): N 111.372 111.372 110.847 0.525 RESID 138 (G): CA 42.483 42.483 44.280 -1.797 RESID 138 (G): H 7.426 7.426 7.666 -0.240 RESID 139 (N): N 107.496 107.496 121.503 -14.007 RESID 139 (N): H 7.545 7.545 8.037 -0.492 RESID 140 (A): N 114.542 114.542 126.239 -11.697 RESID 140 (A): C 173.571 173.571 176.805 -3.234 RESID 140 (A): H 6.368 6.368 7.849 -1.481 RESID 141 (G): N 105.287 105.287 109.009 -3.722 RESID 141 (G): C 173.542 173.542 175.068 -1.526 RESID 141 (G): H 8.271 8.271 8.893 -0.622 RESID 142 (S): N 118.771 118.771 118.986 -0.215 RESID 142 (S): C 170.188 170.188 174.180 -3.992 RESID 142 (S): H 9.196 9.196 8.224 0.972 RESID 143 (R): N 120.189 120.189 113.116 7.073 RESID 143 (R): C 171.596 171.596 176.346 -4.750 RESID 143 (R): H 8.943 8.943 7.586 1.357 RESID 144 (L): N 122.907 122.907 121.519 1.388 RESID 144 (L): C 174.393 174.393 175.860 -1.467 RESID 144 (L): CA 53.375 53.375 55.271 -1.896 RESID 144 (L): H 8.395 8.395 8.185 0.210 RESID 145 (A): N 114.159 114.159 117.631 -3.472 RESID 145 (A): C 171.752 171.752 174.820 -3.068 RESID 145 (A): CA 48.129 48.129 51.662 -3.533 RESID 145 (A): H 7.356 7.356 7.674 -0.318 RESID 146 (C): N 110.738 110.738 122.227 -11.489 RESID 146 (C): C 170.087 170.087 174.392 -4.305 RESID 146 (C): CA 51.077 51.077 57.871 -6.794 RESID 146 (C): H 9.008 9.008 8.131 0.877 RESID 147 (G): N 106.461 106.461 110.962 -4.501 RESID 147 (G): C 167.909 167.909 172.176 -4.267 RESID 147 (G): CA 42.674 42.674 45.561 -2.887 RESID 147 (G): H 8.018 8.018 8.331 -0.313 RESID 148 (V): N 124.054 124.054 127.687 -3.633 RESID 148 (V): C 172.084 172.084 175.773 -3.689 RESID 148 (V): CA 59.635 59.635 63.500 -3.865 RESID 148 (V): H 8.434 8.434 8.137 0.297 RESID 149 (I): N 126.918 126.918 127.874 -0.956 RESID 149 (I): C 171.804 171.804 175.076 -3.272 RESID 149 (I): CA 59.184 59.184 59.786 -0.602 RESID 149 (I): H 8.613 8.613 7.966 0.647 RESID 150 (G): N 116.493 116.493 113.198 3.295 RESID 150 (G): C 170.188 170.188 172.301 -2.113 RESID 150 (G): CA 40.120 40.120 44.973 -4.853 RESID 150 (G): H 9.283 9.283 8.182 1.101 RESID 151 (I): N 120.189 120.189 119.104 1.085 RESID 151 (I): C 172.231 172.231 175.043 -2.812 RESID 151 (I): CA 60.372 60.372 61.279 -0.907 RESID 151 (I): H 8.943 8.943 8.436 0.507 RESID 152 (A): N 129.719 129.719 130.897 -1.178 RESID 152 (A): CA 46.772 46.772 51.230 -4.458 RESID 152 (A): H 8.170 8.170 8.215 -0.045 N HA C CA CB H RESID 3 (K): 5.295 ----- -2.444 -3.240 ----- 1.178 RESID 4 (A): -0.464 ----- -3.284 -3.246 ----- 0.828 RESID 5 (V): 0.527 ----- -6.353 -4.171 ----- 0.579 RESID 6 (A): -4.162 ----- -4.487 -3.201 ----- 0.832 RESID 7 (V): 2.870 ----- -1.880 -2.816 ----- 1.057 RESID 8 (L): -0.476 ----- -4.092 -2.858 ----- 0.627 RESID 9 (K): -2.960 ----- -2.332 -3.797 ----- -0.609 RESID 10 (G): -0.900 ----- -2.876 -3.132 ----- 0.613 RESID 11 (D): -1.522 ----- -2.940 -2.216 ----- 0.225 RESID 12 (G): -1.342 ----- ----- -3.105 ----- 0.512 RESID 13 (P): ----- ----- -1.390 ----- ----- ----- RESID 14 (V): -3.508 ----- -1.421 -0.398 ----- -0.936 RESID 15 (Q): -6.118 ----- -2.921 -3.733 ----- -0.955 RESID 16 (G): -4.647 ----- -5.059 -1.256 ----- -0.055 RESID 17 (I): 1.362 ----- -3.011 -1.371 ----- 0.099 RESID 18 (I): -0.055 ----- -5.953 -5.167 ----- 0.463 RESID 19 (N): -0.704 ----- -4.274 -2.123 ----- 0.758 RESID 20 (F): -6.128 ----- -0.878 -5.319 ----- 0.035 RESID 21 (E): -4.275 ----- -4.361 -1.758 ----- 1.023 RESID 22 (Q): 6.542 ----- ----- -4.208 ----- 1.056 RESID 23 (K): 6.562 ----- ----- 3.015 ----- 0.633 RESID 24 (E): ----- ----- ----- -7.422 ----- ----- RESID 25 (S): ----- ----- ----- -1.335 ----- ----- RESID 27 (G): -3.769 ----- ----- -1.918 ----- 0.095 RESID 28 (P): ----- ----- -3.297 ----- ----- ----- RESID 29 (V): -5.814 ----- -3.112 -4.924 ----- 0.872 RESID 30 (K): -2.192 ----- -3.418 -1.890 ----- 1.007 RESID 31 (V): 8.696 ----- -1.578 -3.179 ----- 1.174 RESID 32 (W): 6.741 ----- -3.965 -2.267 ----- 1.035 RESID 33 (G): -0.348 ----- -3.596 -3.873 ----- -0.095 RESID 34 (S): -2.119 ----- -4.053 -1.877 ----- -0.446 RESID 35 (I): 2.247 ----- -4.692 -2.288 ----- 0.109 RESID 36 (K): 0.501 ----- -3.252 -3.957 ----- 0.547 RESID 37 (G): -5.180 ----- -1.074 -0.783 ----- 0.108 RESID 38 (L): 2.568 ----- -3.471 -4.184 ----- -0.120 RESID 39 (T): -5.925 ----- -0.666 -5.714 ----- 0.314 RESID 40 (E): -0.733 ----- -1.353 -0.610 ----- 0.908 RESID 41 (G): 6.656 ----- -2.889 -3.986 ----- 0.326 RESID 42 (L): 0.499 ----- -0.231 -2.865 ----- 0.034 RESID 43 (H): -7.966 ----- -2.914 -4.959 ----- 0.465 RESID 44 (G): -6.115 ----- -3.518 -1.147 ----- 0.994 RESID 45 (F): 6.770 ----- ----- -0.913 ----- -0.133 RESID 46 (H): -11.021 ----- -1.703 -5.491 ----- -0.535 RESID 47 (V): -2.520 ----- 0.184 -1.315 ----- 1.922 RESID 48 (H): 8.991 ----- -1.973 -2.435 ----- 3.318 RESID 49 (E): -2.450 ----- -2.743 2.088 ----- -0.213 RESID 50 (F): -12.200 ----- 0.271 -4.049 ----- -0.252 RESID 51 (G): 7.942 ----- -4.285 ----- ----- 2.623 RESID 52 (D): -3.184 ----- ----- -5.852 ----- -2.741 RESID 53 (N): 8.791 ----- ----- -4.700 ----- 1.351 RESID 54 (T): ----- ----- -6.420 ----- ----- ----- RESID 55 (A): 4.205 ----- -2.205 -6.274 ----- 0.334 RESID 56 (G): 1.598 ----- -2.042 -1.950 ----- -0.092 RESID 57 (C): -6.698 ----- -0.138 -7.083 ----- 0.643 RESID 58 (T): -0.403 ----- ----- -6.700 ----- 0.429 RESID 59 (S): ----- ----- -4.407 -5.148 ----- ----- RESID 60 (A): -3.599 ----- ----- -1.969 ----- -1.201 RESID 61 (G): -6.020 ----- ----- -1.180 ----- 0.144 RESID 62 (P): ----- ----- -2.622 ----- ----- ----- RESID 63 (H): -3.260 ----- ----- -3.574 ----- 0.069 RESID 64 (F): ----- ----- -3.428 ----- ----- ----- RESID 65 (N): 6.143 ----- ----- -1.895 ----- 0.552 RESID 67 (L): 4.173 ----- -4.492 -3.966 ----- -0.178 RESID 68 (S): -1.936 ----- ----- -1.515 ----- -0.410 RESID 69 (R): -0.317 ----- -2.483 -5.704 ----- 0.887 RESID 70 (K): -3.233 ----- -6.636 -5.155 ----- 0.283 RESID 71 (H): -4.576 ----- -2.959 -5.636 ----- -1.935 RESID 72 (G): 5.683 ----- -4.213 -3.521 ----- -0.450 RESID 73 (G): -2.292 ----- ----- -2.853 ----- 0.703 RESID 74 (P): ----- ----- -0.580 ----- ----- ----- RESID 75 (K): 1.600 ----- -1.107 -5.743 ----- 0.795 RESID 76 (D): 5.593 ----- -2.335 -2.335 ----- -0.035 RESID 77 (E): 0.986 ----- -1.452 -2.455 ----- -0.338 RESID 78 (E): 0.795 ----- -6.878 -5.228 ----- -0.454 RESID 79 (R): -0.990 ----- -3.174 -3.284 ----- -1.191 RESID 80 (H): -4.994 ----- ----- -6.622 ----- -0.124 RESID 81 (V): ----- ----- -2.568 ----- ----- ----- RESID 82 (G): -11.099 ----- -2.597 -3.007 ----- 0.790 RESID 83 (D): 2.385 ----- -4.778 -0.824 ----- -0.230 RESID 84 (L): -0.522 ----- -0.890 -3.741 ----- -0.784 RESID 85 (G): -0.987 ----- -4.518 -2.153 ----- 0.486 RESID 86 (N): -1.555 ----- -0.127 -2.960 ----- -0.302 RESID 87 (V): -10.499 ----- -3.139 -4.380 ----- 0.657 RESID 88 (T): 1.684 ----- -2.294 -0.878 ----- 0.339 RESID 89 (A): 2.660 ----- -0.521 -4.236 ----- 1.204 RESID 90 (D): 5.672 ----- -2.818 -2.958 ----- 0.360 RESID 91 (K): -5.454 ----- -3.407 -3.709 ----- -0.367 RESID 92 (D): 1.211 ----- -2.672 -3.676 ----- -0.090 RESID 93 (G): 2.781 ----- -3.778 -1.142 ----- 0.646 RESID 94 (V): 1.204 ----- -0.394 -1.302 ----- 0.364 RESID 95 (A): 1.482 ----- -4.503 -3.683 ----- 1.421 RESID 96 (D): 3.303 ----- -3.463 ----- ----- -0.018 RESID 97 (V): 8.549 ----- -2.608 -3.127 ----- 0.449 RESID 98 (S): 1.674 ----- -4.218 -3.674 ----- 0.405 RESID 99 (I): 3.320 ----- -3.590 -2.844 ----- 1.544 RESID 100 (E): -2.387 ----- -2.486 -2.413 ----- -0.066 RESID 101 (D): 2.664 ----- -3.903 -2.211 ----- 0.795 RESID 102 (S): -0.195 ----- -1.880 -2.052 ----- 0.715 RESID 103 (V): -1.728 ----- ----- -2.054 ----- -1.227 RESID 104 (I): ----- ----- -3.890 0.305 ----- ----- RESID 105 (S): -9.884 ----- -3.787 -4.271 ----- -0.955 RESID 106 (L): -6.352 ----- ----- ----- ----- 0.442 RESID 107 (S): ----- ----- -2.798 -4.237 ----- ----- RESID 108 (G): -7.544 ----- -0.248 -3.466 ----- 0.860 RESID 109 (D): -2.769 ----- -4.298 ----- ----- 0.692 RESID 110 (H): 1.767 ----- ----- ----- ----- 0.640 RESID 111 (S): -7.410 ----- ----- -3.047 ----- -1.238 RESID 112 (I): -8.420 ----- -5.043 -4.199 ----- -0.176 RESID 113 (I): 3.472 ----- -1.936 -2.376 ----- -0.171 RESID 114 (G): 1.001 ----- -3.644 -3.417 ----- 0.970 RESID 115 (R): -1.734 ----- -3.869 -3.871 ----- -0.295 RESID 116 (T): -5.711 ----- -3.741 -1.989 ----- -1.640 RESID 117 (L): 1.854 ----- -3.863 -3.494 ----- -0.142 RESID 118 (V): 4.651 ----- -4.153 -2.708 ----- 0.533 RESID 119 (V): -3.810 ----- -2.578 -4.612 ----- -0.034 RESID 120 (H): 5.986 ----- -1.382 -2.027 ----- 0.361 RESID 121 (E): -0.113 ----- -3.177 -0.195 ----- 1.046 RESID 122 (K): -7.646 ----- -3.400 -5.474 ----- 0.472 RESID 123 (A): -6.061 ----- -3.730 -4.289 ----- -0.963 RESID 124 (D): -2.468 ----- -1.182 -3.911 ----- 2.145 RESID 125 (D): 7.474 ----- -0.726 -4.929 ----- 2.326 RESID 126 (L): -9.243 ----- -4.804 ----- ----- 2.276 RESID 127 (G): -2.970 ----- ----- -3.547 ----- 0.628 RESID 128 (K): -1.760 ----- ----- -5.083 ----- -1.337 RESID 129 (G): 0.768 ----- -3.237 -4.229 ----- 0.925 RESID 130 (G): -1.931 ----- -3.185 -2.314 ----- 0.314 RESID 131 (N): -5.350 ----- -2.064 ----- ----- -0.605 RESID 132 (E): -1.512 ----- -6.675 ----- ----- 0.116 RESID 133 (E): 1.504 ----- -2.493 ----- ----- 0.313 RESID 134 (S): 1.036 ----- ----- -2.831 ----- -0.307 RESID 135 (T): -15.488 ----- -2.891 -5.668 ----- -0.766 RESID 136 (K): 1.823 ----- ----- ----- ----- 0.214 RESID 137 (T): -5.016 ----- ----- ----- ----- 0.337 RESID 138 (G): 0.525 ----- ----- -1.797 ----- -0.240 RESID 139 (N): -14.007 ----- ----- ----- ----- -0.492 RESID 140 (A): -11.697 ----- -3.234 ----- ----- -1.481 RESID 141 (G): -3.722 ----- -1.526 ----- ----- -0.622 RESID 142 (S): -0.215 ----- -3.992 ----- ----- 0.972 RESID 143 (R): 7.073 ----- -4.750 ----- ----- 1.357 RESID 144 (L): 1.388 ----- -1.467 -1.896 ----- 0.210 RESID 145 (A): -3.472 ----- -3.068 -3.533 ----- -0.318 RESID 146 (C): -11.489 ----- -4.305 -6.794 ----- 0.877 RESID 147 (G): -4.501 ----- -4.267 -2.887 ----- -0.313 RESID 148 (V): -3.633 ----- -3.689 -3.865 ----- 0.297 RESID 149 (I): -0.956 ----- -3.272 -0.602 ----- 0.647 RESID 150 (G): 3.295 ----- -2.113 -4.853 ----- 1.101 RESID 151 (I): 1.085 ----- -2.812 -0.907 ----- 0.507 RESID 152 (A): -1.178 ----- ----- -4.458 ----- -0.045 DATA CS_STAT_INFO N RMS: 5.149 ppm Count: 136 Average Difference: 1.117 +/- 5.044 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.358 ppm Count: 120 Average Difference: 3.008 +/- 1.499 ppm DATA CS_STAT_INFO CA RMS: 3.655 ppm Count: 125 Average Difference: 3.202 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.901 ppm Count: 136 Average Difference: -0.262 +/- 0.866 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.453 -3.314 RESID 3 (K): N 123.998 123.998 117.908 6.090 RESID 3 (K): C 171.607 171.607 173.984 -2.377 RESID 3 (K): CA 51.178 51.178 54.959 -3.781 RESID 3 (K): H 8.666 8.666 7.772 0.894 RESID 4 (A): N 123.295 123.295 121.775 1.520 RESID 4 (A): C 172.145 172.145 175.279 -3.134 RESID 4 (A): CA 47.504 47.504 51.023 -3.519 RESID 4 (A): H 9.116 9.116 8.376 0.740 RESID 5 (V): N 121.466 121.466 116.281 5.185 RESID 5 (V): C 167.836 167.836 173.838 -6.002 RESID 5 (V): CA 56.875 56.875 59.672 -2.797 RESID 5 (V): H 9.545 9.545 8.287 1.258 RESID 6 (A): N 125.984 125.984 127.027 -1.043 RESID 6 (A): C 171.607 171.607 176.561 -4.954 RESID 6 (A): CA 47.471 47.471 50.086 -2.615 RESID 6 (A): H 9.177 9.177 8.293 0.884 RESID 7 (V): N 123.600 123.600 120.070 3.530 RESID 7 (V): C 172.244 172.244 174.071 -1.827 RESID 7 (V): CA 58.476 58.476 60.764 -2.288 RESID 7 (V): H 9.116 9.116 7.976 1.140 RESID 8 (L): N 126.455 126.455 122.393 4.062 RESID 8 (L): C 172.557 172.557 175.495 -2.938 RESID 8 (L): CA 51.052 51.052 53.244 -2.192 RESID 8 (L): H 8.916 8.916 8.319 0.597 RESID 9 (K): N 120.820 120.820 119.646 1.174 RESID 9 (K): C 172.509 172.509 174.886 -2.377 RESID 9 (K): CA 51.897 51.897 55.830 -3.933 RESID 9 (K): H 8.315 8.315 7.753 0.562 RESID 10 (G): N 111.249 111.249 110.068 1.181 RESID 10 (G): C 169.847 169.847 173.032 -3.185 RESID 10 (G): CA 42.275 42.275 45.197 -2.922 RESID 10 (G): H 8.968 8.968 8.053 0.915 RESID 11 (D): N 120.904 120.904 120.928 -0.024 RESID 11 (D): C 173.132 173.132 177.356 -4.224 RESID 11 (D): CA 51.317 51.317 55.755 -4.438 RESID 11 (D): H 8.745 8.745 8.548 0.197 RESID 12 (G): N 109.862 109.862 108.694 1.168 RESID 12 (G): CA 41.200 41.200 43.618 -2.418 RESID 12 (G): H 7.985 7.985 8.296 -0.311 RESID 13 (P): C 173.640 173.640 175.533 -1.893 RESID 14 (V): N 120.414 120.414 119.811 0.603 RESID 14 (V): C 172.804 172.804 174.722 -1.918 RESID 14 (V): CA 59.884 59.884 59.666 0.218 RESID 14 (V): H 7.476 7.476 8.168 -0.692 RESID 15 (Q): N 122.664 122.664 124.847 -2.183 RESID 15 (Q): C 171.168 171.168 174.884 -3.716 RESID 15 (Q): CA 50.679 50.679 54.830 -4.151 RESID 15 (Q): H 7.938 7.938 8.598 -0.660 RESID 16 (G): N 107.018 107.018 109.498 -2.480 RESID 16 (G): C 167.726 167.726 171.480 -3.754 RESID 16 (G): CA 43.625 43.625 45.141 -1.516 RESID 16 (G): H 8.288 8.288 8.437 -0.149 RESID 17 (I): N 120.248 120.248 119.766 0.482 RESID 17 (I): C 171.194 171.194 172.997 -1.803 RESID 17 (I): CA 58.497 58.497 60.466 -1.969 RESID 17 (I): H 7.948 7.948 7.891 0.057 RESID 18 (I): N 125.851 125.851 127.435 -1.584 RESID 18 (I): C 168.889 168.889 173.753 -4.864 RESID 18 (I): CA 53.431 53.431 59.142 -5.711 RESID 18 (I): H 8.725 8.725 8.016 0.709 RESID 19 (N): N 123.256 123.256 122.073 1.183 RESID 19 (N): C 168.903 168.903 173.026 -4.123 RESID 19 (N): CA 49.088 49.088 50.763 -1.675 RESID 19 (N): H 8.727 8.727 7.956 0.771 RESID 20 (F): N 113.849 113.849 120.331 -6.482 RESID 20 (F): C 173.219 173.219 175.021 -1.802 RESID 20 (F): CA 52.058 52.058 56.668 -4.610 RESID 20 (F): H 8.399 8.399 8.656 -0.257 RESID 21 (E): N 121.454 121.454 122.899 -1.445 RESID 21 (E): C 170.280 170.280 175.926 -5.646 RESID 21 (E): CA 53.044 53.044 54.584 -1.540 RESID 21 (E): H 9.526 9.526 8.835 0.691 RESID 22 (Q): N 130.340 130.340 124.928 5.412 RESID 22 (Q): CA 51.180 51.180 54.575 -3.395 RESID 22 (Q): H 9.305 9.305 8.840 0.465 RESID 23 (K): N 128.657 128.657 126.456 2.201 RESID 23 (K): CA 57.241 57.241 56.405 0.836 RESID 23 (K): H 9.088 9.088 7.986 1.102 RESID 24 (E): CA 51.392 51.392 59.078 -7.686 RESID 25 (S): CA 58.078 58.078 60.472 -2.394 RESID 27 (G): N 108.125 108.125 105.798 2.327 RESID 27 (G): CA 42.925 42.925 45.330 -2.405 RESID 27 (G): H 8.032 8.032 8.491 -0.459 RESID 28 (P): C 173.128 173.128 175.944 -2.816 RESID 29 (V): N 121.267 121.267 119.696 1.571 RESID 29 (V): C 172.198 172.198 175.094 -2.896 RESID 29 (V): CA 57.720 57.720 60.067 -2.347 RESID 29 (V): H 9.089 9.089 8.250 0.839 RESID 30 (K): N 127.589 127.589 129.362 -1.773 RESID 30 (K): C 172.098 172.098 175.148 -3.050 RESID 30 (K): CA 52.642 52.642 56.239 -3.597 RESID 30 (K): H 9.200 9.200 8.549 0.651 RESID 31 (V): N 126.037 126.037 120.083 5.954 RESID 31 (V): C 172.244 172.244 174.417 -2.173 RESID 31 (V): CA 57.139 57.139 59.226 -2.087 RESID 31 (V): H 9.282 9.282 7.857 1.425 RESID 32 (W): N 125.414 125.414 122.387 3.027 RESID 32 (W): C 170.156 170.156 174.047 -3.891 RESID 32 (W): CA 53.137 53.137 55.115 -1.978 RESID 32 (W): H 8.983 8.983 7.619 1.364 RESID 33 (G): N 107.848 107.848 108.892 -1.044 RESID 33 (G): C 168.400 168.400 172.101 -3.701 RESID 33 (G): CA 41.567 41.567 45.139 -3.572 RESID 33 (G): H 8.360 8.360 8.383 -0.023 RESID 34 (S): N 114.377 114.377 118.109 -3.732 RESID 34 (S): C 169.618 169.618 173.570 -3.952 RESID 34 (S): CA 53.875 53.875 56.276 -2.401 RESID 34 (S): H 7.838 7.838 8.221 -0.383 RESID 35 (I): N 123.149 123.149 123.012 0.137 RESID 35 (I): C 169.713 169.713 174.340 -4.627 RESID 35 (I): CA 56.769 56.769 59.421 -2.652 RESID 35 (I): H 8.496 8.496 8.810 -0.314 RESID 36 (K): N 123.803 123.803 127.404 -3.601 RESID 36 (K): C 172.260 172.260 174.994 -2.734 RESID 36 (K): CA 51.150 51.150 54.588 -3.438 RESID 36 (K): H 9.091 9.091 8.815 0.276 RESID 37 (G): N 105.495 105.495 110.885 -5.390 RESID 37 (G): C 171.641 171.641 172.051 -0.410 RESID 37 (G): CA 42.361 42.361 44.596 -2.235 RESID 37 (G): H 8.237 8.237 8.199 0.038 RESID 38 (L): N 120.966 120.966 119.120 1.846 RESID 38 (L): C 174.112 174.112 176.121 -2.009 RESID 38 (L): CA 50.471 50.471 54.954 -4.483 RESID 38 (L): H 8.156 8.156 9.233 -1.077 RESID 39 (T): N 110.363 110.363 118.985 -8.622 RESID 39 (T): C 173.102 173.102 173.887 -0.785 RESID 39 (T): CA 58.194 58.194 63.062 -4.868 RESID 39 (T): H 8.660 8.660 8.399 0.261 RESID 40 (E): N 125.818 125.818 126.739 -0.921 RESID 40 (E): C 173.134 173.134 174.243 -1.109 RESID 40 (E): CA 54.356 54.356 56.358 -2.002 RESID 40 (E): H 8.804 8.804 7.933 0.871 RESID 41 (G): N 113.875 113.875 111.144 2.731 RESID 41 (G): C 170.046 170.046 173.475 -3.429 RESID 41 (G): CA 40.054 40.054 45.112 -5.059 RESID 41 (G): H 8.763 8.763 8.312 0.451 RESID 42 (L): N 120.137 120.137 126.043 -5.906 RESID 42 (L): C 174.218 174.218 176.414 -2.196 RESID 42 (L): CA 52.155 52.155 55.276 -3.121 RESID 42 (L): H 8.313 8.313 8.638 -0.325 RESID 43 (H): N 114.385 114.385 110.355 4.030 RESID 43 (H): C 171.504 171.504 173.942 -2.438 RESID 43 (H): CA 50.985 50.985 54.807 -3.822 RESID 43 (H): H 8.712 8.712 7.477 1.235 RESID 44 (G): N 108.872 108.872 108.453 0.419 RESID 44 (G): C 168.656 168.656 172.530 -3.874 RESID 44 (G): CA 44.195 44.195 45.555 -1.360 RESID 44 (G): H 8.875 8.875 8.453 0.422 RESID 45 (F): N 126.439 126.439 120.239 6.200 RESID 45 (F): CA 53.098 53.098 55.009 -1.911 RESID 45 (F): H 8.111 8.111 7.796 0.315 RESID 46 (H): N 115.353 115.353 125.103 -9.750 RESID 46 (H): C 172.415 172.415 173.121 -0.706 RESID 46 (H): CA 49.206 49.206 56.842 -7.636 RESID 46 (H): H 8.107 8.107 8.863 -0.756 RESID 47 (V): N 120.548 120.548 127.021 -6.473 RESID 47 (V): C 173.900 173.900 173.954 -0.054 RESID 47 (V): CA 58.792 58.792 61.760 -2.968 RESID 47 (V): H 9.366 9.366 8.898 0.468 RESID 48 (H): N 129.236 129.236 123.942 5.294 RESID 48 (H): C 171.084 171.084 172.656 -1.572 RESID 48 (H): CA 52.756 52.756 55.563 -2.807 RESID 48 (H): H 10.210 10.210 8.520 1.690 RESID 49 (E): N 118.119 118.119 122.753 -4.634 RESID 49 (E): C 171.635 171.635 175.656 -4.021 RESID 49 (E): CA 57.759 57.759 54.107 3.652 RESID 49 (E): H 8.492 8.492 8.289 0.203 RESID 50 (F): N 110.329 110.329 118.209 -7.880 RESID 50 (F): C 175.252 175.252 176.664 -1.412 RESID 50 (F): CA 52.900 52.900 57.316 -4.416 RESID 50 (F): H 8.580 8.580 7.793 0.787 RESID 51 (G): N 119.251 119.251 106.992 12.259 RESID 51 (G): C 168.248 168.248 173.590 -5.342 RESID 51 (G): H 10.208 10.208 8.699 1.509 RESID 52 (D): N 114.958 114.958 124.526 -9.568 RESID 52 (D): CA 48.891 48.891 52.410 -3.519 RESID 52 (D): H 5.834 5.834 7.812 -1.978 RESID 53 (N): N 128.224 128.224 118.128 10.096 RESID 53 (N): CA 48.233 48.233 53.123 -4.890 RESID 53 (N): H 9.360 9.360 8.353 1.007 RESID 54 (T): C 168.656 168.656 174.401 -5.745 RESID 55 (A): N 126.661 126.661 121.765 4.896 RESID 55 (A): C 174.185 174.185 175.741 -1.556 RESID 55 (A): CA 46.155 46.155 51.033 -4.878 RESID 55 (A): H 8.390 8.390 7.404 0.986 RESID 56 (G): N 107.903 107.903 106.516 1.387 RESID 56 (G): C 171.578 171.578 172.419 -0.841 RESID 56 (G): CA 42.580 42.580 45.839 -3.259 RESID 56 (G): H 7.282 7.282 7.865 -0.583 RESID 57 (C): N 117.952 117.952 123.286 -5.334 RESID 57 (C): C 175.209 175.209 175.537 -0.328 RESID 57 (C): CA 49.088 49.088 56.310 -7.222 RESID 57 (C): H 8.900 8.900 8.372 0.528 RESID 58 (T): N 119.852 119.852 121.912 -2.060 RESID 58 (T): CA 58.239 58.239 65.326 -7.087 RESID 58 (T): H 8.505 8.505 9.154 -0.649 RESID 59 (S): C 170.763 170.763 174.901 -4.138 RESID 59 (S): CA 55.609 55.609 60.632 -5.023 RESID 60 (A): N 119.753 119.753 121.959 -2.206 RESID 60 (A): CA 49.940 49.940 53.219 -3.279 RESID 60 (A): H 6.898 6.898 8.840 -1.942 RESID 61 (G): N 101.351 101.351 108.630 -7.279 RESID 61 (G): CA 42.805 42.805 47.264 -4.459 RESID 61 (G): H 7.730 7.730 7.982 -0.252 RESID 62 (P): C 172.276 172.276 175.784 -3.508 RESID 63 (H): N 115.023 115.023 121.323 -6.300 RESID 63 (H): CA 52.119 52.119 56.758 -4.639 RESID 63 (H): H 7.474 7.474 7.616 -0.142 RESID 64 (F): C 171.731 171.731 173.026 -1.295 RESID 65 (N): N 126.978 126.978 123.067 3.911 RESID 65 (N): CA 47.753 47.753 51.099 -3.346 RESID 65 (N): H 9.426 9.426 8.553 0.873 RESID 67 (L): N 117.937 117.937 116.907 1.030 RESID 67 (L): C 172.580 172.580 178.962 -6.382 RESID 67 (L): CA 50.911 50.911 57.656 -6.745 RESID 67 (L): H 7.720 7.720 8.271 -0.551 RESID 68 (S): N 110.842 110.842 113.525 -2.683 RESID 68 (S): CA 55.953 55.953 59.499 -3.546 RESID 68 (S): H 7.428 7.428 8.579 -1.151 RESID 69 (R): N 120.782 120.782 116.980 3.802 RESID 69 (R): C 173.381 173.381 177.228 -3.847 RESID 69 (R): CA 50.543 50.543 55.687 -5.144 RESID 69 (R): H 8.508 8.508 8.260 0.248 RESID 70 (K): N 118.055 118.055 121.177 -3.122 RESID 70 (K): C 169.994 169.994 175.808 -5.814 RESID 70 (K): CA 52.596 52.596 59.947 -7.351 RESID 70 (K): H 8.745 8.745 8.508 0.237 RESID 71 (H): N 111.871 111.871 117.378 -5.507 RESID 71 (H): C 171.534 171.534 173.259 -1.725 RESID 71 (H): CA 52.549 52.549 55.818 -3.269 RESID 71 (H): H 7.152 7.152 8.102 -0.950 RESID 72 (G): N 112.910 112.910 106.873 6.037 RESID 72 (G): C 168.634 168.634 171.648 -3.014 RESID 72 (G): CA 41.274 41.274 45.282 -4.008 RESID 72 (G): H 7.209 7.209 7.587 -0.378 RESID 73 (G): N 105.207 105.207 107.508 -2.301 RESID 73 (G): CA 41.221 41.221 44.366 -3.145 RESID 73 (G): H 8.789 8.789 8.005 0.784 RESID 74 (P): C 175.753 175.753 176.234 -0.481 RESID 75 (K): N 114.868 114.868 115.351 -0.483 RESID 75 (K): C 173.640 173.640 175.378 -1.738 RESID 75 (K): CA 51.103 51.103 55.731 -4.628 RESID 75 (K): H 8.651 8.651 7.865 0.786 RESID 76 (D): N 120.414 120.414 118.298 2.116 RESID 76 (D): C 172.557 172.557 174.627 -2.070 RESID 76 (D): CA 51.309 51.309 54.328 -3.019 RESID 76 (D): H 7.461 7.461 8.087 -0.626 RESID 77 (E): N 120.820 120.820 122.819 -1.999 RESID 77 (E): C 174.101 174.101 175.642 -1.541 RESID 77 (E): CA 55.513 55.513 57.946 -2.433 RESID 77 (E): H 8.315 8.315 9.080 -0.765 RESID 78 (E): N 119.251 119.251 120.396 -1.145 RESID 78 (E): C 168.285 168.285 176.615 -8.330 RESID 78 (E): CA 52.078 52.078 56.694 -4.615 RESID 78 (E): H 8.109 8.109 8.529 -0.420 RESID 79 (R): N 118.991 118.991 117.586 1.405 RESID 79 (R): C 172.123 172.123 175.638 -3.515 RESID 79 (R): CA 51.074 51.074 56.566 -5.492 RESID 79 (R): H 6.999 6.999 8.645 -1.646 RESID 80 (H): N 118.000 118.000 116.624 1.376 RESID 80 (H): CA 49.953 49.953 56.352 -6.399 RESID 80 (H): H 8.355 8.355 8.861 -0.506 RESID 81 (V): C 173.460 173.460 176.509 -3.049 RESID 82 (G): N 97.322 97.322 109.345 -12.023 RESID 82 (G): C 170.370 170.370 172.981 -2.611 RESID 82 (G): CA 42.688 42.688 45.714 -3.026 RESID 82 (G): H 8.487 8.487 8.155 0.332 RESID 83 (D): N 120.890 120.890 124.174 -3.284 RESID 83 (D): C 168.737 168.737 174.747 -6.010 RESID 83 (D): CA 52.918 52.918 53.234 -0.316 RESID 83 (D): H 7.127 7.127 8.120 -0.993 RESID 84 (L): N 120.154 120.154 128.516 -8.362 RESID 84 (L): C 173.212 173.212 174.428 -1.216 RESID 84 (L): CA 50.433 50.433 53.624 -3.191 RESID 84 (L): H 7.128 7.128 8.588 -1.460 RESID 85 (G): N 106.867 106.867 111.898 -5.031 RESID 85 (G): C 167.654 167.654 172.395 -4.741 RESID 85 (G): CA 43.011 43.011 44.842 -1.831 RESID 85 (G): H 8.260 8.260 8.094 0.166 RESID 86 (N): N 117.454 117.454 121.844 -4.390 RESID 86 (N): C 173.942 173.942 174.335 -0.393 RESID 86 (N): CA 49.266 49.266 52.661 -3.395 RESID 86 (N): H 8.041 8.041 8.551 -0.510 RESID 87 (V): N 113.370 113.370 121.356 -7.986 RESID 87 (V): C 171.526 171.526 175.164 -3.638 RESID 87 (V): CA 55.708 55.708 61.463 -5.755 RESID 87 (V): H 8.960 8.960 8.499 0.461 RESID 88 (T): N 117.939 117.939 120.893 -2.954 RESID 88 (T): C 170.367 170.367 173.267 -2.900 RESID 88 (T): CA 58.694 58.694 60.440 -1.746 RESID 88 (T): H 8.681 8.681 8.712 -0.031 RESID 89 (A): N 128.674 128.674 131.543 -2.869 RESID 89 (A): C 174.480 174.480 177.043 -2.563 RESID 89 (A): CA 46.369 46.369 50.909 -4.540 RESID 89 (A): H 9.377 9.377 8.760 0.617 RESID 90 (D): N 124.235 124.235 125.960 -1.725 RESID 90 (D): C 173.825 173.825 177.552 -3.727 RESID 90 (D): CA 49.347 49.347 54.376 -5.029 RESID 90 (D): H 8.455 8.455 8.098 0.357 RESID 91 (K): N 114.942 114.942 120.826 -5.884 RESID 91 (K): C 174.101 174.101 175.629 -1.528 RESID 91 (K): CA 55.279 55.279 58.407 -3.128 RESID 91 (K): H 8.231 8.231 8.816 -0.585 RESID 92 (D): N 119.251 119.251 118.812 0.439 RESID 92 (D): C 173.020 173.020 175.781 -2.761 RESID 92 (D): CA 51.127 51.127 53.392 -2.265 RESID 92 (D): H 8.109 8.109 7.913 0.196 RESID 93 (G): N 110.868 110.868 109.328 1.540 RESID 93 (G): C 169.706 169.706 172.844 -3.138 RESID 93 (G): CA 43.763 43.763 45.104 -1.341 RESID 93 (G): H 8.405 8.405 8.485 -0.080 RESID 94 (V): N 118.755 118.755 119.688 -0.933 RESID 94 (V): C 173.510 173.510 173.086 0.424 RESID 94 (V): CA 58.185 58.185 60.922 -2.737 RESID 94 (V): H 7.814 7.814 7.671 0.143 RESID 95 (A): N 131.313 131.313 131.674 -0.361 RESID 95 (A): C 171.635 171.635 175.099 -3.464 RESID 95 (A): CA 46.914 46.914 50.476 -3.562 RESID 95 (A): H 9.763 9.763 8.624 1.139 RESID 96 (D): N 125.170 125.170 125.418 -0.248 RESID 96 (D): C 172.336 172.336 176.172 -3.836 RESID 96 (D): H 8.515 8.515 8.639 -0.124 RESID 97 (V): N 125.879 125.879 122.727 3.152 RESID 97 (V): C 173.488 173.488 174.336 -0.848 RESID 97 (V): CA 58.243 58.243 60.952 -2.709 RESID 97 (V): H 8.703 8.703 8.872 -0.169 RESID 98 (S): N 123.017 123.017 121.921 1.096 RESID 98 (S): C 169.715 169.715 173.235 -3.520 RESID 98 (S): CA 55.068 55.068 58.232 -3.164 RESID 98 (S): H 8.784 8.784 8.613 0.171 RESID 99 (I): N 125.807 125.807 123.624 2.183 RESID 99 (I): C 171.321 171.321 174.334 -3.013 RESID 99 (I): CA 57.155 57.155 59.366 -2.211 RESID 99 (I): H 9.411 9.411 8.084 1.327 RESID 100 (E): N 124.068 124.068 124.024 0.044 RESID 100 (E): C 172.098 172.098 174.593 -2.495 RESID 100 (E): CA 52.290 52.290 55.379 -3.089 RESID 100 (E): H 8.652 8.652 8.539 0.113 RESID 101 (D): N 126.109 126.109 123.045 3.064 RESID 101 (D): C 171.144 171.144 174.967 -3.823 RESID 101 (D): CA 51.419 51.419 53.849 -2.430 RESID 101 (D): H 9.317 9.317 8.572 0.745 RESID 102 (S): N 118.470 118.470 120.383 -1.913 RESID 102 (S): C 171.596 171.596 173.890 -2.294 RESID 102 (S): CA 55.245 55.245 59.318 -4.072 RESID 102 (S): H 8.933 8.933 8.748 0.185 RESID 103 (V): N 123.179 123.179 122.058 1.121 RESID 103 (V): CA 61.450 61.450 61.755 -0.305 RESID 103 (V): H 8.148 8.148 7.834 0.314 RESID 104 (I): C 169.576 169.576 175.275 -5.699 RESID 104 (I): CA 60.194 60.194 61.051 -0.857 RESID 105 (S): N 107.618 107.618 117.126 -9.508 RESID 105 (S): C 170.046 170.046 174.584 -4.538 RESID 105 (S): CA 52.550 52.550 58.942 -6.392 RESID 105 (S): H 6.988 6.988 7.834 -0.846 RESID 106 (L): N 120.137 120.137 127.958 -7.821 RESID 106 (L): H 8.313 8.313 8.626 -0.313 RESID 107 (S): C 170.701 170.701 172.784 -2.083 RESID 107 (S): CA 54.540 54.540 58.520 -3.980 RESID 108 (G): N 107.603 107.603 112.340 -4.737 RESID 108 (G): C 173.128 173.128 173.207 -0.079 RESID 108 (G): CA 41.287 41.287 44.872 -3.585 RESID 108 (G): H 8.717 8.717 7.554 1.163 RESID 109 (D): N 120.664 120.664 123.174 -2.510 RESID 109 (D): C 171.904 171.904 175.491 -3.587 RESID 109 (D): H 9.019 9.019 8.797 0.222 RESID 110 (H): N 116.324 116.324 119.892 -3.568 RESID 110 (H): H 9.283 9.283 8.408 0.875 RESID 111 (S): N 110.225 110.225 113.807 -3.582 RESID 111 (S): CA 54.681 54.681 57.726 -3.045 RESID 111 (S): H 7.156 7.156 8.040 -0.884 RESID 112 (I): N 117.053 117.053 122.345 -5.292 RESID 112 (I): C 171.419 171.419 174.190 -2.771 RESID 112 (I): CA 57.239 57.239 59.774 -2.535 RESID 112 (I): H 7.837 7.837 8.560 -0.723 RESID 113 (I): N 121.032 121.032 116.986 4.046 RESID 113 (I): C 173.604 173.604 176.534 -2.930 RESID 113 (I): CA 58.318 58.318 60.114 -1.796 RESID 113 (I): H 7.592 7.592 7.238 0.354 RESID 114 (G): N 112.661 112.661 109.536 3.125 RESID 114 (G): C 169.739 169.739 174.461 -4.722 RESID 114 (G): CA 41.910 41.910 45.803 -3.893 RESID 114 (G): H 9.575 9.575 8.749 0.826 RESID 115 (R): N 118.398 118.398 122.723 -4.325 RESID 115 (R): C 171.079 171.079 176.090 -5.011 RESID 115 (R): CA 51.663 51.663 54.700 -3.037 RESID 115 (R): H 7.464 7.464 7.722 -0.258 RESID 116 (T): N 112.218 112.218 116.791 -4.573 RESID 116 (T): C 169.821 169.821 175.385 -5.564 RESID 116 (T): CA 59.633 59.633 60.646 -1.013 RESID 116 (T): H 6.677 6.677 7.803 -1.126 RESID 117 (L): N 129.477 129.477 123.236 6.241 RESID 117 (L): C 171.126 171.126 175.381 -4.255 RESID 117 (L): CA 50.415 50.415 55.151 -4.736 RESID 117 (L): H 8.799 8.799 8.917 -0.118 RESID 118 (V): N 125.091 125.091 124.572 0.519 RESID 118 (V): C 170.267 170.267 175.019 -4.752 RESID 118 (V): CA 58.139 58.139 60.634 -2.495 RESID 118 (V): H 8.906 8.906 8.185 0.721 RESID 119 (V): N 120.716 120.716 121.513 -0.797 RESID 119 (V): C 171.175 171.175 173.553 -2.378 RESID 119 (V): CA 55.271 55.271 59.703 -4.432 RESID 119 (V): H 7.982 7.982 7.795 0.187 RESID 120 (H): N 125.052 125.052 116.753 8.299 RESID 120 (H): C 172.599 172.599 174.290 -1.691 RESID 120 (H): CA 53.394 53.394 55.281 -1.887 RESID 120 (H): H 8.935 8.935 8.423 0.512 RESID 121 (E): N 121.453 121.453 121.088 0.365 RESID 121 (E): C 172.304 172.304 175.825 -3.521 RESID 121 (E): CA 56.090 56.090 57.150 -1.060 RESID 121 (E): H 9.178 9.178 8.771 0.407 RESID 122 (K): N 115.248 115.248 119.984 -4.736 RESID 122 (K): C 171.523 171.523 174.321 -2.798 RESID 122 (K): CA 50.619 50.619 54.683 -4.064 RESID 122 (K): H 8.478 8.478 8.008 0.470 RESID 123 (A): N 120.866 120.866 121.779 -0.913 RESID 123 (A): C 173.219 173.219 176.216 -2.997 RESID 123 (A): CA 48.850 48.850 52.068 -3.217 RESID 123 (A): H 7.796 7.796 8.276 -0.480 RESID 124 (D): N 121.799 121.799 121.201 0.598 RESID 124 (D): C 174.458 174.458 175.057 -0.599 RESID 124 (D): CA 49.408 49.408 53.072 -3.664 RESID 124 (D): H 10.165 10.165 7.958 2.207 RESID 125 (D): N 129.369 129.369 116.826 12.543 RESID 125 (D): C 175.231 175.231 175.779 -0.548 RESID 125 (D): CA 50.939 50.939 55.618 -4.679 RESID 125 (D): H 10.055 10.055 7.891 2.163 RESID 126 (L): N 117.190 117.190 121.487 -4.297 RESID 126 (L): C 173.964 173.964 178.431 -4.467 RESID 126 (L): H 10.483 10.483 8.467 2.016 RESID 127 (G): N 103.809 103.809 105.461 -1.652 RESID 127 (G): CA 42.878 42.878 46.468 -3.590 RESID 127 (G): H 8.637 8.637 8.124 0.513 RESID 128 (K): N 118.290 118.290 119.678 -1.388 RESID 128 (K): CA 51.740 51.740 54.588 -2.848 RESID 128 (K): H 7.158 7.158 7.409 -0.251 RESID 129 (G): N 108.507 108.507 106.862 1.645 RESID 129 (G): C 171.524 171.524 174.720 -3.196 RESID 129 (G): CA 42.113 42.113 45.940 -3.827 RESID 129 (G): H 8.913 8.913 7.883 1.030 RESID 130 (G): N 108.537 108.537 108.829 -0.292 RESID 130 (G): C 169.994 169.994 173.922 -3.928 RESID 130 (G): CA 42.419 42.419 44.717 -2.298 RESID 130 (G): H 8.723 8.723 7.721 1.002 RESID 131 (N): N 111.951 111.951 120.921 -8.970 RESID 131 (N): C 172.236 172.236 176.775 -4.539 RESID 131 (N): H 7.152 7.152 8.186 -1.034 RESID 132 (E): N 120.461 120.461 121.816 -1.355 RESID 132 (E): C 171.084 171.084 177.751 -6.667 RESID 132 (E): H 8.935 8.935 8.915 0.020 RESID 133 (E): N 120.137 120.137 119.494 0.643 RESID 133 (E): C 176.239 176.239 178.540 -2.301 RESID 133 (E): H 8.775 8.775 8.646 0.129 RESID 134 (S): N 114.981 114.981 114.858 0.123 RESID 134 (S): CA 59.046 59.046 61.389 -2.344 RESID 134 (S): H 8.117 8.117 8.358 -0.241 RESID 135 (T): N 102.263 102.263 116.720 -14.457 RESID 135 (T): C 172.804 172.804 175.056 -2.252 RESID 135 (T): CA 60.029 60.029 65.279 -5.250 RESID 135 (T): H 7.206 7.206 8.153 -0.947 RESID 136 (K): N 122.108 122.108 120.292 1.816 RESID 136 (K): H 7.884 7.884 7.739 0.145 RESID 137 (T): N 105.718 105.718 112.041 -6.323 RESID 137 (T): H 8.630 8.630 7.700 0.930 RESID 138 (G): N 111.372 111.372 111.383 -0.011 RESID 138 (G): CA 42.483 42.483 44.697 -2.213 RESID 138 (G): H 7.426 7.426 7.507 -0.081 RESID 139 (N): N 107.496 107.496 119.550 -12.054 RESID 139 (N): H 7.545 7.545 7.856 -0.311 RESID 140 (A): N 114.542 114.542 127.980 -13.438 RESID 140 (A): C 173.571 173.571 177.056 -3.485 RESID 140 (A): H 6.368 6.368 8.260 -1.892 RESID 141 (G): N 105.287 105.287 109.250 -3.963 RESID 141 (G): C 173.542 173.542 175.564 -2.022 RESID 141 (G): H 8.271 8.271 8.840 -0.569 RESID 142 (S): N 118.771 118.771 120.853 -2.082 RESID 142 (S): C 170.188 170.188 175.354 -5.166 RESID 142 (S): H 9.196 9.196 8.377 0.819 RESID 143 (R): N 120.189 120.189 115.695 4.494 RESID 143 (R): C 171.596 171.596 176.242 -4.646 RESID 143 (R): H 8.943 8.943 7.974 0.969 RESID 144 (L): N 122.907 122.907 122.290 0.617 RESID 144 (L): C 174.393 174.393 175.983 -1.590 RESID 144 (L): CA 53.375 53.375 56.456 -3.081 RESID 144 (L): H 8.395 8.395 7.644 0.751 RESID 145 (A): N 114.159 114.159 116.901 -2.742 RESID 145 (A): C 171.752 171.752 174.850 -3.098 RESID 145 (A): CA 48.129 48.129 51.927 -3.798 RESID 145 (A): H 7.356 7.356 7.611 -0.255 RESID 146 (C): N 110.738 110.738 120.687 -9.949 RESID 146 (C): C 170.087 170.087 174.014 -3.927 RESID 146 (C): CA 51.077 51.077 57.135 -6.058 RESID 146 (C): H 9.008 9.008 8.149 0.859 RESID 147 (G): N 106.461 106.461 108.656 -2.195 RESID 147 (G): C 167.909 167.909 172.435 -4.526 RESID 147 (G): CA 42.674 42.674 45.048 -2.374 RESID 147 (G): H 8.018 8.018 8.191 -0.173 RESID 148 (V): N 124.054 124.054 124.635 -0.581 RESID 148 (V): C 172.084 172.084 174.884 -2.800 RESID 148 (V): CA 59.635 59.635 63.188 -3.553 RESID 148 (V): H 8.434 8.434 8.248 0.186 RESID 149 (I): N 126.918 126.918 129.162 -2.244 RESID 149 (I): C 171.804 171.804 174.176 -2.372 RESID 149 (I): CA 59.184 59.184 59.273 -0.089 RESID 149 (I): H 8.613 8.613 8.522 0.091 RESID 150 (G): N 116.493 116.493 115.546 0.947 RESID 150 (G): C 170.188 170.188 172.410 -2.222 RESID 150 (G): CA 40.120 40.120 44.941 -4.821 RESID 150 (G): H 9.283 9.283 7.692 1.591 RESID 151 (I): N 120.189 120.189 122.627 -2.438 RESID 151 (I): C 172.231 172.231 174.710 -2.479 RESID 151 (I): CA 60.372 60.372 61.944 -1.572 RESID 151 (I): H 8.943 8.943 8.608 0.335 RESID 152 (A): N 129.719 129.719 132.043 -2.324 RESID 152 (A): CA 46.772 46.772 51.092 -4.320 RESID 152 (A): H 8.170 8.170 8.237 -0.067 N HA C CA CB H RESID 3 (K): 6.090 ----- -2.377 -3.781 ----- 0.894 RESID 4 (A): 1.520 ----- -3.134 -3.519 ----- 0.740 RESID 5 (V): 5.185 ----- -6.002 -2.797 ----- 1.258 RESID 6 (A): -1.043 ----- -4.954 -2.615 ----- 0.884 RESID 7 (V): 3.530 ----- -1.827 -2.288 ----- 1.140 RESID 8 (L): 4.062 ----- -2.938 -2.192 ----- 0.597 RESID 9 (K): 1.174 ----- -2.377 -3.933 ----- 0.562 RESID 10 (G): 1.181 ----- -3.185 -2.922 ----- 0.915 RESID 11 (D): -0.024 ----- -4.224 -4.438 ----- 0.197 RESID 12 (G): 1.168 ----- ----- -2.418 ----- -0.311 RESID 13 (P): ----- ----- -1.893 ----- ----- ----- RESID 14 (V): 0.603 ----- -1.918 0.218 ----- -0.692 RESID 15 (Q): -2.183 ----- -3.716 -4.151 ----- -0.660 RESID 16 (G): -2.480 ----- -3.754 -1.516 ----- -0.149 RESID 17 (I): 0.482 ----- -1.803 -1.969 ----- 0.057 RESID 18 (I): -1.584 ----- -4.864 -5.711 ----- 0.709 RESID 19 (N): 1.183 ----- -4.123 -1.675 ----- 0.771 RESID 20 (F): -6.482 ----- -1.802 -4.610 ----- -0.257 RESID 21 (E): -1.445 ----- -5.646 -1.540 ----- 0.691 RESID 22 (Q): 5.412 ----- ----- -3.395 ----- 0.465 RESID 23 (K): 2.201 ----- ----- 0.836 ----- 1.102 RESID 24 (E): ----- ----- ----- -7.686 ----- ----- RESID 25 (S): ----- ----- ----- -2.394 ----- ----- RESID 27 (G): 2.327 ----- ----- -2.405 ----- -0.459 RESID 28 (P): ----- ----- -2.816 ----- ----- ----- RESID 29 (V): 1.571 ----- -2.896 -2.347 ----- 0.839 RESID 30 (K): -1.773 ----- -3.050 -3.597 ----- 0.651 RESID 31 (V): 5.954 ----- -2.173 -2.087 ----- 1.425 RESID 32 (W): 3.027 ----- -3.891 -1.978 ----- 1.364 RESID 33 (G): -1.044 ----- -3.701 -3.572 ----- -0.023 RESID 34 (S): -3.732 ----- -3.952 -2.401 ----- -0.383 RESID 35 (I): 0.137 ----- -4.627 -2.652 ----- -0.314 RESID 36 (K): -3.601 ----- -2.734 -3.438 ----- 0.276 RESID 37 (G): -5.390 ----- -0.410 -2.235 ----- 0.038 RESID 38 (L): 1.846 ----- -2.009 -4.483 ----- -1.077 RESID 39 (T): -8.622 ----- -0.785 -4.868 ----- 0.261 RESID 40 (E): -0.921 ----- -1.109 -2.002 ----- 0.871 RESID 41 (G): 2.731 ----- -3.429 -5.059 ----- 0.451 RESID 42 (L): -5.906 ----- -2.196 -3.121 ----- -0.325 RESID 43 (H): 4.030 ----- -2.438 -3.822 ----- 1.235 RESID 44 (G): 0.419 ----- -3.874 -1.360 ----- 0.422 RESID 45 (F): 6.200 ----- ----- -1.911 ----- 0.315 RESID 46 (H): -9.750 ----- -0.706 -7.636 ----- -0.756 RESID 47 (V): -6.473 ----- -0.054 -2.968 ----- 0.468 RESID 48 (H): 5.294 ----- -1.572 -2.807 ----- 1.690 RESID 49 (E): -4.634 ----- -4.021 3.652 ----- 0.203 RESID 50 (F): -7.880 ----- -1.412 -4.416 ----- 0.787 RESID 51 (G): 12.259 ----- -5.342 ----- ----- 1.509 RESID 52 (D): -9.568 ----- ----- -3.519 ----- -1.978 RESID 53 (N): 10.096 ----- ----- -4.890 ----- 1.007 RESID 54 (T): ----- ----- -5.745 ----- ----- ----- RESID 55 (A): 4.896 ----- -1.556 -4.878 ----- 0.986 RESID 56 (G): 1.387 ----- -0.841 -3.259 ----- -0.583 RESID 57 (C): -5.334 ----- -0.328 -7.222 ----- 0.528 RESID 58 (T): -2.060 ----- ----- -7.087 ----- -0.649 RESID 59 (S): ----- ----- -4.138 -5.023 ----- ----- RESID 60 (A): -2.206 ----- ----- -3.279 ----- -1.942 RESID 61 (G): -7.279 ----- ----- -4.459 ----- -0.252 RESID 62 (P): ----- ----- -3.508 ----- ----- ----- RESID 63 (H): -6.300 ----- ----- -4.639 ----- -0.142 RESID 64 (F): ----- ----- -1.295 ----- ----- ----- RESID 65 (N): 3.911 ----- ----- -3.346 ----- 0.873 RESID 67 (L): 1.030 ----- -6.382 -6.745 ----- -0.551 RESID 68 (S): -2.683 ----- ----- -3.546 ----- -1.151 RESID 69 (R): 3.802 ----- -3.847 -5.144 ----- 0.248 RESID 70 (K): -3.122 ----- -5.814 -7.351 ----- 0.237 RESID 71 (H): -5.507 ----- -1.725 -3.269 ----- -0.950 RESID 72 (G): 6.037 ----- -3.014 -4.008 ----- -0.378 RESID 73 (G): -2.301 ----- ----- -3.145 ----- 0.784 RESID 74 (P): ----- ----- -0.481 ----- ----- ----- RESID 75 (K): -0.483 ----- -1.738 -4.628 ----- 0.786 RESID 76 (D): 2.116 ----- -2.070 -3.019 ----- -0.626 RESID 77 (E): -1.999 ----- -1.541 -2.433 ----- -0.765 RESID 78 (E): -1.145 ----- -8.330 -4.615 ----- -0.420 RESID 79 (R): 1.405 ----- -3.515 -5.492 ----- -1.646 RESID 80 (H): 1.376 ----- ----- -6.399 ----- -0.506 RESID 81 (V): ----- ----- -3.049 ----- ----- ----- RESID 82 (G): -12.023 ----- -2.611 -3.026 ----- 0.332 RESID 83 (D): -3.284 ----- -6.010 -0.316 ----- -0.993 RESID 84 (L): -8.362 ----- -1.216 -3.191 ----- -1.460 RESID 85 (G): -5.031 ----- -4.741 -1.831 ----- 0.166 RESID 86 (N): -4.390 ----- -0.393 -3.395 ----- -0.510 RESID 87 (V): -7.986 ----- -3.638 -5.755 ----- 0.461 RESID 88 (T): -2.954 ----- -2.900 -1.746 ----- -0.031 RESID 89 (A): -2.869 ----- -2.563 -4.540 ----- 0.617 RESID 90 (D): -1.725 ----- -3.727 -5.029 ----- 0.357 RESID 91 (K): -5.884 ----- -1.528 -3.128 ----- -0.585 RESID 92 (D): 0.439 ----- -2.761 -2.265 ----- 0.196 RESID 93 (G): 1.540 ----- -3.138 -1.341 ----- -0.080 RESID 94 (V): -0.933 ----- 0.424 -2.737 ----- 0.143 RESID 95 (A): -0.361 ----- -3.464 -3.562 ----- 1.139 RESID 96 (D): -0.248 ----- -3.836 ----- ----- -0.124 RESID 97 (V): 3.152 ----- -0.848 -2.709 ----- -0.169 RESID 98 (S): 1.096 ----- -3.520 -3.164 ----- 0.171 RESID 99 (I): 2.183 ----- -3.013 -2.211 ----- 1.327 RESID 100 (E): 0.044 ----- -2.495 -3.089 ----- 0.113 RESID 101 (D): 3.064 ----- -3.823 -2.430 ----- 0.745 RESID 102 (S): -1.913 ----- -2.294 -4.072 ----- 0.185 RESID 103 (V): 1.121 ----- ----- -0.305 ----- 0.314 RESID 104 (I): ----- ----- -5.699 -0.857 ----- ----- RESID 105 (S): -9.508 ----- -4.538 -6.392 ----- -0.846 RESID 106 (L): -7.821 ----- ----- ----- ----- -0.313 RESID 107 (S): ----- ----- -2.083 -3.980 ----- ----- RESID 108 (G): -4.737 ----- -0.079 -3.585 ----- 1.163 RESID 109 (D): -2.510 ----- -3.587 ----- ----- 0.222 RESID 110 (H): -3.568 ----- ----- ----- ----- 0.875 RESID 111 (S): -3.582 ----- ----- -3.045 ----- -0.884 RESID 112 (I): -5.292 ----- -2.771 -2.535 ----- -0.723 RESID 113 (I): 4.046 ----- -2.930 -1.796 ----- 0.354 RESID 114 (G): 3.125 ----- -4.722 -3.893 ----- 0.826 RESID 115 (R): -4.325 ----- -5.011 -3.037 ----- -0.258 RESID 116 (T): -4.573 ----- -5.564 -1.013 ----- -1.126 RESID 117 (L): 6.241 ----- -4.255 -4.736 ----- -0.118 RESID 118 (V): 0.519 ----- -4.752 -2.495 ----- 0.721 RESID 119 (V): -0.797 ----- -2.378 -4.432 ----- 0.187 RESID 120 (H): 8.299 ----- -1.691 -1.887 ----- 0.512 RESID 121 (E): 0.365 ----- -3.521 -1.060 ----- 0.407 RESID 122 (K): -4.736 ----- -2.798 -4.064 ----- 0.470 RESID 123 (A): -0.913 ----- -2.997 -3.217 ----- -0.480 RESID 124 (D): 0.598 ----- -0.599 -3.664 ----- 2.207 RESID 125 (D): 12.543 ----- -0.548 -4.679 ----- 2.163 RESID 126 (L): -4.297 ----- -4.467 ----- ----- 2.016 RESID 127 (G): -1.652 ----- ----- -3.590 ----- 0.513 RESID 128 (K): -1.388 ----- ----- -2.848 ----- -0.251 RESID 129 (G): 1.645 ----- -3.196 -3.827 ----- 1.030 RESID 130 (G): -0.292 ----- -3.928 -2.298 ----- 1.002 RESID 131 (N): -8.970 ----- -4.539 ----- ----- -1.034 RESID 132 (E): -1.355 ----- -6.667 ----- ----- 0.020 RESID 133 (E): 0.643 ----- -2.301 ----- ----- 0.129 RESID 134 (S): 0.123 ----- ----- -2.344 ----- -0.241 RESID 135 (T): -14.457 ----- -2.252 -5.250 ----- -0.947 RESID 136 (K): 1.816 ----- ----- ----- ----- 0.145 RESID 137 (T): -6.323 ----- ----- ----- ----- 0.930 RESID 138 (G): -0.011 ----- ----- -2.213 ----- -0.081 RESID 139 (N): -12.054 ----- ----- ----- ----- -0.311 RESID 140 (A): -13.438 ----- -3.485 ----- ----- -1.892 RESID 141 (G): -3.963 ----- -2.022 ----- ----- -0.569 RESID 142 (S): -2.082 ----- -5.166 ----- ----- 0.819 RESID 143 (R): 4.494 ----- -4.646 ----- ----- 0.969 RESID 144 (L): 0.617 ----- -1.590 -3.081 ----- 0.751 RESID 145 (A): -2.742 ----- -3.098 -3.798 ----- -0.255 RESID 146 (C): -9.949 ----- -3.927 -6.058 ----- 0.859 RESID 147 (G): -2.195 ----- -4.526 -2.374 ----- -0.173 RESID 148 (V): -0.581 ----- -2.800 -3.553 ----- 0.186 RESID 149 (I): -2.244 ----- -2.372 -0.089 ----- 0.091 RESID 150 (G): 0.947 ----- -2.222 -4.821 ----- 1.591 RESID 151 (I): -2.438 ----- -2.479 -1.572 ----- 0.335 RESID 152 (A): -2.324 ----- ----- -4.320 ----- -0.067 DATA CS_STAT_INFO N RMS: 4.875 ppm Count: 136 Average Difference: 1.130 +/- 4.760 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.440 ppm Count: 120 Average Difference: 3.052 +/- 1.592 ppm DATA CS_STAT_INFO CA RMS: 3.743 ppm Count: 125 Average Difference: 3.325 +/- 1.726 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.821 ppm Count: 136 Average Difference: -0.180 +/- 0.804 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 173.955 -3.816 RESID 3 (K): N 123.998 123.998 120.473 3.525 RESID 3 (K): C 171.607 171.607 174.582 -2.975 RESID 3 (K): CA 51.178 51.178 55.430 -4.252 RESID 3 (K): H 8.666 8.666 7.798 0.868 RESID 4 (A): N 123.295 123.295 126.412 -3.117 RESID 4 (A): C 172.145 172.145 175.047 -2.902 RESID 4 (A): CA 47.504 47.504 52.263 -4.758 RESID 4 (A): H 9.116 9.116 8.920 0.196 RESID 5 (V): N 121.466 121.466 120.047 1.419 RESID 5 (V): C 167.836 167.836 175.029 -7.193 RESID 5 (V): CA 56.875 56.875 59.191 -2.316 RESID 5 (V): H 9.545 9.545 7.811 1.734 RESID 6 (A): N 125.984 125.984 128.637 -2.653 RESID 6 (A): C 171.607 171.607 175.516 -3.909 RESID 6 (A): CA 47.471 47.471 49.859 -2.388 RESID 6 (A): H 9.177 9.177 8.135 1.042 RESID 7 (V): N 123.600 123.600 122.520 1.080 RESID 7 (V): C 172.244 172.244 173.968 -1.724 RESID 7 (V): CA 58.476 58.476 60.423 -1.947 RESID 7 (V): H 9.116 9.116 8.380 0.736 RESID 8 (L): N 126.455 126.455 130.300 -3.845 RESID 8 (L): C 172.557 172.557 176.566 -4.009 RESID 8 (L): CA 51.052 51.052 53.946 -2.894 RESID 8 (L): H 8.916 8.916 8.424 0.492 RESID 9 (K): N 120.820 120.820 120.839 -0.019 RESID 9 (K): C 172.509 172.509 176.048 -3.539 RESID 9 (K): CA 51.897 51.897 54.575 -2.678 RESID 9 (K): H 8.315 8.315 8.034 0.281 RESID 10 (G): N 111.249 111.249 109.815 1.434 RESID 10 (G): C 169.847 169.847 173.891 -4.044 RESID 10 (G): CA 42.275 42.275 44.268 -1.993 RESID 10 (G): H 8.968 8.968 8.285 0.683 RESID 11 (D): N 120.904 120.904 121.811 -0.907 RESID 11 (D): C 173.132 173.132 176.700 -3.568 RESID 11 (D): CA 51.317 51.317 55.944 -4.627 RESID 11 (D): H 8.745 8.745 8.446 0.299 RESID 12 (G): N 109.862 109.862 108.702 1.160 RESID 12 (G): CA 41.200 41.200 43.253 -2.053 RESID 12 (G): H 7.985 7.985 8.280 -0.295 RESID 13 (P): C 173.640 173.640 175.662 -2.022 RESID 14 (V): N 120.414 120.414 118.434 1.980 RESID 14 (V): C 172.804 172.804 174.701 -1.897 RESID 14 (V): CA 59.884 59.884 59.812 0.071 RESID 14 (V): H 7.476 7.476 8.005 -0.529 RESID 15 (Q): N 122.664 122.664 125.883 -3.219 RESID 15 (Q): C 171.168 171.168 174.813 -3.645 RESID 15 (Q): CA 50.679 50.679 54.580 -3.901 RESID 15 (Q): H 7.938 7.938 8.764 -0.826 RESID 16 (G): N 107.018 107.018 109.556 -2.538 RESID 16 (G): C 167.726 167.726 171.517 -3.791 RESID 16 (G): CA 43.625 43.625 44.963 -1.338 RESID 16 (G): H 8.288 8.288 8.571 -0.283 RESID 17 (I): N 120.248 120.248 121.814 -1.566 RESID 17 (I): C 171.194 171.194 173.670 -2.476 RESID 17 (I): CA 58.497 58.497 59.976 -1.479 RESID 17 (I): H 7.948 7.948 7.900 0.048 RESID 18 (I): N 125.851 125.851 125.046 0.805 RESID 18 (I): C 168.889 168.889 174.059 -5.170 RESID 18 (I): CA 53.431 53.431 57.980 -4.548 RESID 18 (I): H 8.725 8.725 7.940 0.785 RESID 19 (N): N 123.256 123.256 124.009 -0.753 RESID 19 (N): C 168.903 168.903 173.498 -4.595 RESID 19 (N): CA 49.088 49.088 51.718 -2.630 RESID 19 (N): H 8.727 8.727 8.347 0.380 RESID 20 (F): N 113.849 113.849 122.941 -9.092 RESID 20 (F): C 173.219 173.219 174.859 -1.640 RESID 20 (F): CA 52.058 52.058 57.121 -5.063 RESID 20 (F): H 8.399 8.399 8.597 -0.198 RESID 21 (E): N 121.454 121.454 123.218 -1.764 RESID 21 (E): C 170.280 170.280 175.541 -5.261 RESID 21 (E): CA 53.044 53.044 55.556 -2.512 RESID 21 (E): H 9.526 9.526 8.775 0.751 RESID 22 (Q): N 130.340 130.340 126.102 4.238 RESID 22 (Q): CA 51.180 51.180 55.645 -4.465 RESID 22 (Q): H 9.305 9.305 9.094 0.211 RESID 23 (K): N 128.657 128.657 124.350 4.307 RESID 23 (K): CA 57.241 57.241 55.124 2.117 RESID 23 (K): H 9.088 9.088 8.176 0.912 RESID 24 (E): CA 51.392 51.392 58.366 -6.974 RESID 25 (S): CA 58.078 58.078 58.842 -0.764 RESID 27 (G): N 108.125 108.125 110.878 -2.753 RESID 27 (G): CA 42.925 42.925 44.791 -1.866 RESID 27 (G): H 8.032 8.032 8.273 -0.241 RESID 28 (P): C 173.128 173.128 176.164 -3.036 RESID 29 (V): N 121.267 121.267 125.695 -4.428 RESID 29 (V): C 172.198 172.198 175.352 -3.154 RESID 29 (V): CA 57.720 57.720 61.852 -4.132 RESID 29 (V): H 9.089 9.089 8.477 0.612 RESID 30 (K): N 127.589 127.589 130.318 -2.729 RESID 30 (K): C 172.098 172.098 175.043 -2.945 RESID 30 (K): CA 52.642 52.642 55.286 -2.644 RESID 30 (K): H 9.200 9.200 9.218 -0.018 RESID 31 (V): N 126.037 126.037 117.954 8.083 RESID 31 (V): C 172.244 172.244 174.332 -2.088 RESID 31 (V): CA 57.139 57.139 59.283 -2.144 RESID 31 (V): H 9.282 9.282 7.115 2.167 RESID 32 (W): N 125.414 125.414 125.123 0.291 RESID 32 (W): C 170.156 170.156 174.682 -4.526 RESID 32 (W): CA 53.137 53.137 56.530 -3.393 RESID 32 (W): H 8.983 8.983 8.049 0.934 RESID 33 (G): N 107.848 107.848 108.836 -0.988 RESID 33 (G): C 168.400 168.400 172.069 -3.669 RESID 33 (G): CA 41.567 41.567 45.164 -3.597 RESID 33 (G): H 8.360 8.360 8.336 0.024 RESID 34 (S): N 114.377 114.377 117.685 -3.308 RESID 34 (S): C 169.618 169.618 173.858 -4.240 RESID 34 (S): CA 53.875 53.875 56.459 -2.584 RESID 34 (S): H 7.838 7.838 8.212 -0.374 RESID 35 (I): N 123.149 123.149 124.339 -1.190 RESID 35 (I): C 169.713 169.713 174.838 -5.125 RESID 35 (I): CA 56.769 56.769 59.801 -3.032 RESID 35 (I): H 8.496 8.496 8.010 0.486 RESID 36 (K): N 123.803 123.803 124.173 -0.370 RESID 36 (K): C 172.260 172.260 175.204 -2.944 RESID 36 (K): CA 51.150 51.150 54.282 -3.132 RESID 36 (K): H 9.091 9.091 8.914 0.177 RESID 37 (G): N 105.495 105.495 109.198 -3.703 RESID 37 (G): C 171.641 171.641 172.889 -1.248 RESID 37 (G): CA 42.361 42.361 44.689 -2.328 RESID 37 (G): H 8.237 8.237 8.055 0.182 RESID 38 (L): N 120.966 120.966 119.984 0.982 RESID 38 (L): C 174.112 174.112 176.900 -2.788 RESID 38 (L): CA 50.471 50.471 55.096 -4.625 RESID 38 (L): H 8.156 8.156 8.505 -0.349 RESID 39 (T): N 110.363 110.363 112.553 -2.190 RESID 39 (T): C 173.102 173.102 174.238 -1.136 RESID 39 (T): CA 58.194 58.194 61.379 -3.185 RESID 39 (T): H 8.660 8.660 8.211 0.449 RESID 40 (E): N 125.818 125.818 125.519 0.299 RESID 40 (E): C 173.134 173.134 174.537 -1.403 RESID 40 (E): CA 54.356 54.356 56.504 -2.147 RESID 40 (E): H 8.804 8.804 8.632 0.172 RESID 41 (G): N 113.875 113.875 109.680 4.195 RESID 41 (G): C 170.046 170.046 172.329 -2.283 RESID 41 (G): CA 40.054 40.054 45.570 -5.516 RESID 41 (G): H 8.763 8.763 8.251 0.512 RESID 42 (L): N 120.137 120.137 122.607 -2.470 RESID 42 (L): C 174.218 174.218 175.511 -1.293 RESID 42 (L): CA 52.155 52.155 54.782 -2.627 RESID 42 (L): H 8.313 8.313 7.922 0.391 RESID 43 (H): N 114.385 114.385 117.996 -3.611 RESID 43 (H): C 171.504 171.504 174.471 -2.967 RESID 43 (H): CA 50.985 50.985 54.445 -3.460 RESID 43 (H): H 8.712 8.712 7.913 0.799 RESID 44 (G): N 108.872 108.872 110.635 -1.763 RESID 44 (G): C 168.656 168.656 173.638 -4.982 RESID 44 (G): CA 44.195 44.195 44.008 0.187 RESID 44 (G): H 8.875 8.875 8.686 0.189 RESID 45 (F): N 126.439 126.439 122.338 4.101 RESID 45 (F): CA 53.098 53.098 54.481 -1.383 RESID 45 (F): H 8.111 8.111 6.829 1.282 RESID 46 (H): N 115.353 115.353 119.628 -4.275 RESID 46 (H): C 172.415 172.415 174.328 -1.913 RESID 46 (H): CA 49.206 49.206 54.532 -5.326 RESID 46 (H): H 8.107 8.107 7.871 0.236 RESID 47 (V): N 120.548 120.548 124.897 -4.349 RESID 47 (V): C 173.900 173.900 174.019 -0.119 RESID 47 (V): CA 58.792 58.792 62.394 -3.602 RESID 47 (V): H 9.366 9.366 9.235 0.131 RESID 48 (H): N 129.236 129.236 123.896 5.340 RESID 48 (H): C 171.084 171.084 173.648 -2.564 RESID 48 (H): CA 52.756 52.756 54.487 -1.731 RESID 48 (H): H 10.210 10.210 8.123 2.087 RESID 49 (E): N 118.119 118.119 118.171 -0.052 RESID 49 (E): C 171.635 171.635 174.279 -2.644 RESID 49 (E): CA 57.759 57.759 55.749 2.010 RESID 49 (E): H 8.492 8.492 8.580 -0.088 RESID 50 (F): N 110.329 110.329 119.444 -9.115 RESID 50 (F): C 175.252 175.252 173.791 1.461 RESID 50 (F): CA 52.900 52.900 58.876 -5.976 RESID 50 (F): H 8.580 8.580 8.608 -0.028 RESID 51 (G): N 119.251 119.251 106.924 12.327 RESID 51 (G): C 168.248 168.248 172.432 -4.184 RESID 51 (G): H 10.208 10.208 8.010 2.198 RESID 52 (D): N 114.958 114.958 120.246 -5.288 RESID 52 (D): CA 48.891 48.891 54.646 -5.755 RESID 52 (D): H 5.834 5.834 8.096 -2.262 RESID 53 (N): N 128.224 128.224 119.498 8.726 RESID 53 (N): CA 48.233 48.233 52.226 -3.993 RESID 53 (N): H 9.360 9.360 8.333 1.027 RESID 54 (T): C 168.656 168.656 174.608 -5.952 RESID 55 (A): N 126.661 126.661 121.815 4.846 RESID 55 (A): C 174.185 174.185 176.841 -2.656 RESID 55 (A): CA 46.155 46.155 51.863 -5.708 RESID 55 (A): H 8.390 8.390 7.508 0.882 RESID 56 (G): N 107.903 107.903 106.278 1.625 RESID 56 (G): C 171.578 171.578 173.097 -1.519 RESID 56 (G): CA 42.580 42.580 45.469 -2.889 RESID 56 (G): H 7.282 7.282 7.382 -0.100 RESID 57 (C): N 117.952 117.952 124.710 -6.758 RESID 57 (C): C 175.209 175.209 175.462 -0.253 RESID 57 (C): CA 49.088 49.088 58.375 -9.287 RESID 57 (C): H 8.900 8.900 8.655 0.245 RESID 58 (T): N 119.852 119.852 120.358 -0.506 RESID 58 (T): CA 58.239 58.239 65.730 -7.491 RESID 58 (T): H 8.505 8.505 8.045 0.460 RESID 59 (S): C 170.763 170.763 175.382 -4.619 RESID 59 (S): CA 55.609 55.609 61.244 -5.635 RESID 60 (A): N 119.753 119.753 122.023 -2.270 RESID 60 (A): CA 49.940 49.940 51.736 -1.796 RESID 60 (A): H 6.898 6.898 8.274 -1.376 RESID 61 (G): N 101.351 101.351 108.253 -6.902 RESID 61 (G): CA 42.805 42.805 45.872 -3.067 RESID 61 (G): H 7.730 7.730 7.261 0.469 RESID 62 (P): C 172.276 172.276 175.662 -3.386 RESID 63 (H): N 115.023 115.023 120.996 -5.973 RESID 63 (H): CA 52.119 52.119 54.599 -2.479 RESID 63 (H): H 7.474 7.474 8.568 -1.094 RESID 64 (F): C 171.731 171.731 174.444 -2.713 RESID 65 (N): N 126.978 126.978 122.219 4.759 RESID 65 (N): CA 47.753 47.753 51.040 -3.287 RESID 65 (N): H 9.426 9.426 8.725 0.701 RESID 67 (L): N 117.937 117.937 118.720 -0.783 RESID 67 (L): C 172.580 172.580 177.126 -4.546 RESID 67 (L): CA 50.911 50.911 55.443 -4.532 RESID 67 (L): H 7.720 7.720 7.999 -0.279 RESID 68 (S): N 110.842 110.842 115.649 -4.807 RESID 68 (S): CA 55.953 55.953 58.438 -2.485 RESID 68 (S): H 7.428 7.428 7.997 -0.569 RESID 69 (R): N 120.782 120.782 119.807 0.975 RESID 69 (R): C 173.381 173.381 176.287 -2.906 RESID 69 (R): CA 50.543 50.543 55.637 -5.094 RESID 69 (R): H 8.508 8.508 7.891 0.617 RESID 70 (K): N 118.055 118.055 117.898 0.157 RESID 70 (K): C 169.994 169.994 176.564 -6.570 RESID 70 (K): CA 52.596 52.596 55.002 -2.406 RESID 70 (K): H 8.745 8.745 7.663 1.082 RESID 71 (H): N 111.871 111.871 117.168 -5.297 RESID 71 (H): C 171.534 171.534 174.638 -3.104 RESID 71 (H): CA 52.549 52.549 59.530 -6.981 RESID 71 (H): H 7.152 7.152 8.516 -1.364 RESID 72 (G): N 112.910 112.910 104.529 8.381 RESID 72 (G): C 168.634 168.634 171.524 -2.890 RESID 72 (G): CA 41.274 41.274 44.951 -3.677 RESID 72 (G): H 7.209 7.209 7.893 -0.684 RESID 73 (G): N 105.207 105.207 105.370 -0.163 RESID 73 (G): CA 41.221 41.221 43.723 -2.502 RESID 73 (G): H 8.789 8.789 8.025 0.764 RESID 74 (P): C 175.753 175.753 176.955 -1.202 RESID 75 (K): N 114.868 114.868 113.770 1.098 RESID 75 (K): C 173.640 173.640 174.903 -1.263 RESID 75 (K): CA 51.103 51.103 56.700 -5.597 RESID 75 (K): H 8.651 8.651 7.813 0.838 RESID 76 (D): N 120.414 120.414 116.145 4.269 RESID 76 (D): C 172.557 172.557 174.217 -1.660 RESID 76 (D): CA 51.309 51.309 54.053 -2.744 RESID 76 (D): H 7.461 7.461 7.779 -0.318 RESID 77 (E): N 120.820 120.820 122.271 -1.451 RESID 77 (E): C 174.101 174.101 175.210 -1.109 RESID 77 (E): CA 55.513 55.513 56.846 -1.333 RESID 77 (E): H 8.315 8.315 8.553 -0.238 RESID 78 (E): N 119.251 119.251 119.476 -0.225 RESID 78 (E): C 168.285 168.285 176.970 -8.685 RESID 78 (E): CA 52.078 52.078 57.255 -5.177 RESID 78 (E): H 8.109 8.109 8.289 -0.180 RESID 79 (R): N 118.991 118.991 121.418 -2.427 RESID 79 (R): C 172.123 172.123 177.473 -5.350 RESID 79 (R): CA 51.074 51.074 58.501 -7.427 RESID 79 (R): H 6.999 6.999 8.421 -1.422 RESID 80 (H): N 118.000 118.000 114.718 3.282 RESID 80 (H): CA 49.953 49.953 57.558 -7.605 RESID 80 (H): H 8.355 8.355 8.312 0.043 RESID 81 (V): C 173.460 173.460 176.554 -3.094 RESID 82 (G): N 97.322 97.322 110.257 -12.935 RESID 82 (G): C 170.370 170.370 174.362 -3.992 RESID 82 (G): CA 42.688 42.688 46.788 -4.100 RESID 82 (G): H 8.487 8.487 8.509 -0.022 RESID 83 (D): N 120.890 120.890 123.717 -2.827 RESID 83 (D): C 168.737 168.737 175.976 -7.239 RESID 83 (D): CA 52.918 52.918 54.202 -1.284 RESID 83 (D): H 7.127 7.127 8.068 -0.941 RESID 84 (L): N 120.154 120.154 119.856 0.298 RESID 84 (L): C 173.212 173.212 174.487 -1.275 RESID 84 (L): CA 50.433 50.433 53.540 -3.107 RESID 84 (L): H 7.128 7.128 8.131 -1.003 RESID 85 (G): N 106.867 106.867 109.588 -2.721 RESID 85 (G): C 167.654 167.654 171.188 -3.534 RESID 85 (G): CA 43.011 43.011 45.081 -2.070 RESID 85 (G): H 8.260 8.260 6.673 1.587 RESID 86 (N): N 117.454 117.454 116.332 1.122 RESID 86 (N): C 173.942 173.942 172.931 1.011 RESID 86 (N): CA 49.266 49.266 52.414 -3.148 RESID 86 (N): H 8.041 8.041 8.276 -0.235 RESID 87 (V): N 113.370 113.370 120.459 -7.089 RESID 87 (V): C 171.526 171.526 173.973 -2.447 RESID 87 (V): CA 55.708 55.708 60.731 -5.023 RESID 87 (V): H 8.960 8.960 8.301 0.659 RESID 88 (T): N 117.939 117.939 123.698 -5.759 RESID 88 (T): C 170.367 170.367 172.401 -2.034 RESID 88 (T): CA 58.694 58.694 62.077 -3.383 RESID 88 (T): H 8.681 8.681 8.368 0.313 RESID 89 (A): N 128.674 128.674 129.560 -0.886 RESID 89 (A): C 174.480 174.480 175.603 -1.123 RESID 89 (A): CA 46.369 46.369 50.886 -4.517 RESID 89 (A): H 9.377 9.377 8.311 1.066 RESID 90 (D): N 124.235 124.235 123.919 0.316 RESID 90 (D): C 173.825 173.825 176.614 -2.789 RESID 90 (D): CA 49.347 49.347 54.405 -5.058 RESID 90 (D): H 8.455 8.455 8.860 -0.405 RESID 91 (K): N 114.942 114.942 119.971 -5.029 RESID 91 (K): C 174.101 174.101 176.440 -2.339 RESID 91 (K): CA 55.279 55.279 58.456 -3.177 RESID 91 (K): H 8.231 8.231 8.517 -0.286 RESID 92 (D): N 119.251 119.251 113.296 5.955 RESID 92 (D): C 173.020 173.020 174.936 -1.916 RESID 92 (D): CA 51.127 51.127 53.915 -2.788 RESID 92 (D): H 8.109 8.109 8.040 0.069 RESID 93 (G): N 110.868 110.868 107.693 3.175 RESID 93 (G): C 169.706 169.706 172.932 -3.226 RESID 93 (G): CA 43.763 43.763 44.827 -1.064 RESID 93 (G): H 8.405 8.405 7.675 0.730 RESID 94 (V): N 118.755 118.755 114.373 4.382 RESID 94 (V): C 173.510 173.510 173.955 -0.445 RESID 94 (V): CA 58.185 58.185 60.288 -2.103 RESID 94 (V): H 7.814 7.814 7.543 0.271 RESID 95 (A): N 131.313 131.313 129.041 2.272 RESID 95 (A): C 171.635 171.635 175.919 -4.284 RESID 95 (A): CA 46.914 46.914 50.064 -3.150 RESID 95 (A): H 9.763 9.763 8.846 0.917 RESID 96 (D): N 125.170 125.170 123.821 1.349 RESID 96 (D): C 172.336 172.336 175.654 -3.318 RESID 96 (D): H 8.515 8.515 8.125 0.390 RESID 97 (V): N 125.879 125.879 125.337 0.542 RESID 97 (V): C 173.488 173.488 175.891 -2.403 RESID 97 (V): CA 58.243 58.243 61.226 -2.983 RESID 97 (V): H 8.703 8.703 8.499 0.204 RESID 98 (S): N 123.017 123.017 125.366 -2.349 RESID 98 (S): C 169.715 169.715 173.531 -3.816 RESID 98 (S): CA 55.068 55.068 58.393 -3.325 RESID 98 (S): H 8.784 8.784 9.100 -0.316 RESID 99 (I): N 125.807 125.807 126.537 -0.730 RESID 99 (I): C 171.321 171.321 174.488 -3.167 RESID 99 (I): CA 57.155 57.155 60.870 -3.716 RESID 99 (I): H 9.411 9.411 7.890 1.521 RESID 100 (E): N 124.068 124.068 128.319 -4.251 RESID 100 (E): C 172.098 172.098 174.695 -2.597 RESID 100 (E): CA 52.290 52.290 53.933 -1.643 RESID 100 (E): H 8.652 8.652 8.410 0.242 RESID 101 (D): N 126.109 126.109 121.257 4.852 RESID 101 (D): C 171.144 171.144 175.258 -4.114 RESID 101 (D): CA 51.419 51.419 53.937 -2.518 RESID 101 (D): H 9.317 9.317 8.559 0.758 RESID 102 (S): N 118.470 118.470 120.628 -2.158 RESID 102 (S): C 171.596 171.596 175.129 -3.533 RESID 102 (S): CA 55.245 55.245 56.916 -1.671 RESID 102 (S): H 8.933 8.933 7.976 0.957 RESID 103 (V): N 123.179 123.179 127.038 -3.859 RESID 103 (V): CA 61.450 61.450 65.562 -4.112 RESID 103 (V): H 8.148 8.148 8.750 -0.602 RESID 104 (I): C 169.576 169.576 175.180 -5.604 RESID 104 (I): CA 60.194 60.194 60.154 0.040 RESID 105 (S): N 107.618 107.618 119.117 -11.499 RESID 105 (S): C 170.046 170.046 173.488 -3.442 RESID 105 (S): CA 52.550 52.550 58.443 -5.893 RESID 105 (S): H 6.988 6.988 7.863 -0.875 RESID 106 (L): N 120.137 120.137 126.808 -6.671 RESID 106 (L): H 8.313 8.313 8.058 0.255 RESID 107 (S): C 170.701 170.701 174.251 -3.550 RESID 107 (S): CA 54.540 54.540 59.615 -5.075 RESID 108 (G): N 107.603 107.603 111.912 -4.309 RESID 108 (G): C 173.128 173.128 173.287 -0.159 RESID 108 (G): CA 41.287 41.287 44.078 -2.791 RESID 108 (G): H 8.717 8.717 8.196 0.521 RESID 109 (D): N 120.664 120.664 124.539 -3.875 RESID 109 (D): C 171.904 171.904 176.776 -4.872 RESID 109 (D): H 9.019 9.019 8.800 0.219 RESID 110 (H): N 116.324 116.324 119.132 -2.808 RESID 110 (H): H 9.283 9.283 8.453 0.830 RESID 111 (S): N 110.225 110.225 111.466 -1.241 RESID 111 (S): CA 54.681 54.681 59.168 -4.487 RESID 111 (S): H 7.156 7.156 7.926 -0.770 RESID 112 (I): N 117.053 117.053 119.970 -2.917 RESID 112 (I): C 171.419 171.419 176.612 -5.193 RESID 112 (I): CA 57.239 57.239 62.893 -5.654 RESID 112 (I): H 7.837 7.837 7.755 0.082 RESID 113 (I): N 121.032 121.032 118.735 2.297 RESID 113 (I): C 173.604 173.604 175.693 -2.089 RESID 113 (I): CA 58.318 58.318 61.097 -2.779 RESID 113 (I): H 7.592 7.592 7.697 -0.105 RESID 114 (G): N 112.661 112.661 107.257 5.404 RESID 114 (G): C 169.739 169.739 173.341 -3.602 RESID 114 (G): CA 41.910 41.910 44.740 -2.830 RESID 114 (G): H 9.575 9.575 8.625 0.950 RESID 115 (R): N 118.398 118.398 117.676 0.722 RESID 115 (R): C 171.079 171.079 173.685 -2.606 RESID 115 (R): CA 51.663 51.663 54.508 -2.845 RESID 115 (R): H 7.464 7.464 7.672 -0.208 RESID 116 (T): N 112.218 112.218 115.872 -3.654 RESID 116 (T): C 169.821 169.821 175.421 -5.600 RESID 116 (T): CA 59.633 59.633 60.728 -1.095 RESID 116 (T): H 6.677 6.677 8.331 -1.654 RESID 117 (L): N 129.477 129.477 122.424 7.053 RESID 117 (L): C 171.126 171.126 175.337 -4.211 RESID 117 (L): CA 50.415 50.415 54.197 -3.782 RESID 117 (L): H 8.799 8.799 8.652 0.147 RESID 118 (V): N 125.091 125.091 122.981 2.110 RESID 118 (V): C 170.267 170.267 174.738 -4.471 RESID 118 (V): CA 58.139 58.139 60.214 -2.075 RESID 118 (V): H 8.906 8.906 9.171 -0.265 RESID 119 (V): N 120.716 120.716 125.514 -4.798 RESID 119 (V): C 171.175 171.175 174.224 -3.049 RESID 119 (V): CA 55.271 55.271 60.786 -5.515 RESID 119 (V): H 7.982 7.982 8.011 -0.029 RESID 120 (H): N 125.052 125.052 124.362 0.690 RESID 120 (H): C 172.599 172.599 173.930 -1.331 RESID 120 (H): CA 53.394 53.394 54.300 -0.906 RESID 120 (H): H 8.935 8.935 8.462 0.473 RESID 121 (E): N 121.453 121.453 120.796 0.657 RESID 121 (E): C 172.304 172.304 175.694 -3.390 RESID 121 (E): CA 56.090 56.090 56.898 -0.808 RESID 121 (E): H 9.178 9.178 7.670 1.508 RESID 122 (K): N 115.248 115.248 122.125 -6.877 RESID 122 (K): C 171.523 171.523 174.097 -2.574 RESID 122 (K): CA 50.619 50.619 55.491 -4.872 RESID 122 (K): H 8.478 8.478 7.942 0.535 RESID 123 (A): N 120.866 120.866 124.300 -3.434 RESID 123 (A): C 173.219 173.219 175.588 -2.369 RESID 123 (A): CA 48.850 48.850 51.570 -2.720 RESID 123 (A): H 7.796 7.796 8.747 -0.951 RESID 124 (D): N 121.799 121.799 123.556 -1.757 RESID 124 (D): C 174.458 174.458 174.849 -0.391 RESID 124 (D): CA 49.408 49.408 54.311 -4.903 RESID 124 (D): H 10.165 10.165 9.127 1.038 RESID 125 (D): N 129.369 129.369 114.960 14.409 RESID 125 (D): C 175.231 175.231 175.332 -0.101 RESID 125 (D): CA 50.939 50.939 54.287 -3.348 RESID 125 (D): H 10.055 10.055 8.328 1.727 RESID 126 (L): N 117.190 117.190 117.123 0.067 RESID 126 (L): C 173.964 173.964 176.567 -2.603 RESID 126 (L): H 10.483 10.483 8.111 2.372 RESID 127 (G): N 103.809 103.809 105.491 -1.682 RESID 127 (G): CA 42.878 42.878 45.184 -2.306 RESID 127 (G): H 8.637 8.637 8.502 0.135 RESID 128 (K): N 118.290 118.290 121.187 -2.897 RESID 128 (K): CA 51.740 51.740 54.158 -2.418 RESID 128 (K): H 7.158 7.158 8.570 -1.412 RESID 129 (G): N 108.507 108.507 109.036 -0.529 RESID 129 (G): C 171.524 171.524 174.343 -2.819 RESID 129 (G): CA 42.113 42.113 45.353 -3.240 RESID 129 (G): H 8.913 8.913 8.415 0.498 RESID 130 (G): N 108.537 108.537 114.958 -6.421 RESID 130 (G): C 169.994 169.994 173.420 -3.426 RESID 130 (G): CA 42.419 42.419 44.689 -2.270 RESID 130 (G): H 8.723 8.723 8.159 0.564 RESID 131 (N): N 111.951 111.951 120.200 -8.249 RESID 131 (N): C 172.236 172.236 176.085 -3.849 RESID 131 (N): H 7.152 7.152 7.886 -0.734 RESID 132 (E): N 120.461 120.461 120.617 -0.156 RESID 132 (E): C 171.084 171.084 178.492 -7.408 RESID 132 (E): H 8.935 8.935 8.818 0.117 RESID 133 (E): N 120.137 120.137 118.860 1.277 RESID 133 (E): C 176.239 176.239 178.486 -2.247 RESID 133 (E): H 8.775 8.775 8.838 -0.063 RESID 134 (S): N 114.981 114.981 116.480 -1.499 RESID 134 (S): CA 59.046 59.046 61.687 -2.641 RESID 134 (S): H 8.117 8.117 8.241 -0.124 RESID 135 (T): N 102.263 102.263 114.099 -11.836 RESID 135 (T): C 172.804 172.804 176.193 -3.389 RESID 135 (T): CA 60.029 60.029 65.603 -5.574 RESID 135 (T): H 7.206 7.206 8.264 -1.058 RESID 136 (K): N 122.108 122.108 120.381 1.727 RESID 136 (K): H 7.884 7.884 7.425 0.460 RESID 137 (T): N 105.718 105.718 112.913 -7.195 RESID 137 (T): H 8.630 8.630 7.324 1.306 RESID 138 (G): N 111.372 111.372 110.128 1.244 RESID 138 (G): CA 42.483 42.483 45.293 -2.810 RESID 138 (G): H 7.426 7.426 7.514 -0.088 RESID 139 (N): N 107.496 107.496 118.907 -11.411 RESID 139 (N): H 7.545 7.545 7.913 -0.368 RESID 140 (A): N 114.542 114.542 126.682 -12.140 RESID 140 (A): C 173.571 173.571 175.504 -1.933 RESID 140 (A): H 6.368 6.368 7.692 -1.324 RESID 141 (G): N 105.287 105.287 106.523 -1.236 RESID 141 (G): C 173.542 173.542 175.997 -2.455 RESID 141 (G): H 8.271 8.271 8.532 -0.261 RESID 142 (S): N 118.771 118.771 119.968 -1.197 RESID 142 (S): C 170.188 170.188 175.395 -5.207 RESID 142 (S): H 9.196 9.196 8.812 0.384 RESID 143 (R): N 120.189 120.189 116.394 3.795 RESID 143 (R): C 171.596 171.596 176.261 -4.665 RESID 143 (R): H 8.943 8.943 8.289 0.654 RESID 144 (L): N 122.907 122.907 121.415 1.492 RESID 144 (L): C 174.393 174.393 175.768 -1.375 RESID 144 (L): CA 53.375 53.375 56.560 -3.185 RESID 144 (L): H 8.395 8.395 7.744 0.651 RESID 145 (A): N 114.159 114.159 117.921 -3.762 RESID 145 (A): C 171.752 171.752 175.284 -3.532 RESID 145 (A): CA 48.129 48.129 51.378 -3.249 RESID 145 (A): H 7.356 7.356 7.433 -0.077 RESID 146 (C): N 110.738 110.738 120.421 -9.683 RESID 146 (C): C 170.087 170.087 173.956 -3.869 RESID 146 (C): CA 51.077 51.077 57.392 -6.315 RESID 146 (C): H 9.008 9.008 8.230 0.778 RESID 147 (G): N 106.461 106.461 108.458 -1.997 RESID 147 (G): C 167.909 167.909 172.270 -4.361 RESID 147 (G): CA 42.674 42.674 45.353 -2.679 RESID 147 (G): H 8.018 8.018 8.238 -0.220 RESID 148 (V): N 124.054 124.054 124.037 0.017 RESID 148 (V): C 172.084 172.084 175.293 -3.209 RESID 148 (V): CA 59.635 59.635 62.889 -3.254 RESID 148 (V): H 8.434 8.434 8.695 -0.261 RESID 149 (I): N 126.918 126.918 129.597 -2.679 RESID 149 (I): C 171.804 171.804 174.244 -2.440 RESID 149 (I): CA 59.184 59.184 59.562 -0.378 RESID 149 (I): H 8.613 8.613 8.490 0.123 RESID 150 (G): N 116.493 116.493 115.556 0.937 RESID 150 (G): C 170.188 170.188 172.376 -2.188 RESID 150 (G): CA 40.120 40.120 44.463 -4.343 RESID 150 (G): H 9.283 9.283 7.511 1.772 RESID 151 (I): N 120.189 120.189 120.198 -0.009 RESID 151 (I): C 172.231 172.231 175.187 -2.956 RESID 151 (I): CA 60.372 60.372 62.840 -2.468 RESID 151 (I): H 8.943 8.943 8.355 0.588 RESID 152 (A): N 129.719 129.719 130.642 -0.923 RESID 152 (A): CA 46.772 46.772 51.857 -5.085 RESID 152 (A): H 8.170 8.170 8.292 -0.122 N HA C CA CB H RESID 3 (K): 3.525 ----- -2.975 -4.252 ----- 0.868 RESID 4 (A): -3.117 ----- -2.902 -4.758 ----- 0.196 RESID 5 (V): 1.419 ----- -7.193 -2.316 ----- 1.734 RESID 6 (A): -2.653 ----- -3.909 -2.388 ----- 1.042 RESID 7 (V): 1.080 ----- -1.724 -1.947 ----- 0.736 RESID 8 (L): -3.845 ----- -4.009 -2.894 ----- 0.492 RESID 9 (K): -0.019 ----- -3.539 -2.678 ----- 0.281 RESID 10 (G): 1.434 ----- -4.044 -1.993 ----- 0.683 RESID 11 (D): -0.907 ----- -3.568 -4.627 ----- 0.299 RESID 12 (G): 1.160 ----- ----- -2.053 ----- -0.295 RESID 13 (P): ----- ----- -2.022 ----- ----- ----- RESID 14 (V): 1.980 ----- -1.897 0.071 ----- -0.529 RESID 15 (Q): -3.219 ----- -3.645 -3.901 ----- -0.826 RESID 16 (G): -2.538 ----- -3.791 -1.338 ----- -0.283 RESID 17 (I): -1.566 ----- -2.476 -1.479 ----- 0.048 RESID 18 (I): 0.805 ----- -5.170 -4.548 ----- 0.785 RESID 19 (N): -0.753 ----- -4.595 -2.630 ----- 0.380 RESID 20 (F): -9.092 ----- -1.640 -5.063 ----- -0.198 RESID 21 (E): -1.764 ----- -5.261 -2.512 ----- 0.751 RESID 22 (Q): 4.238 ----- ----- -4.465 ----- 0.211 RESID 23 (K): 4.307 ----- ----- 2.117 ----- 0.912 RESID 24 (E): ----- ----- ----- -6.974 ----- ----- RESID 25 (S): ----- ----- ----- -0.764 ----- ----- RESID 27 (G): -2.753 ----- ----- -1.866 ----- -0.241 RESID 28 (P): ----- ----- -3.036 ----- ----- ----- RESID 29 (V): -4.428 ----- -3.154 -4.132 ----- 0.612 RESID 30 (K): -2.729 ----- -2.945 -2.644 ----- -0.018 RESID 31 (V): 8.083 ----- -2.088 -2.144 ----- 2.167 RESID 32 (W): 0.291 ----- -4.526 -3.393 ----- 0.934 RESID 33 (G): -0.988 ----- -3.669 -3.597 ----- 0.024 RESID 34 (S): -3.308 ----- -4.240 -2.584 ----- -0.374 RESID 35 (I): -1.190 ----- -5.125 -3.032 ----- 0.486 RESID 36 (K): -0.370 ----- -2.944 -3.132 ----- 0.177 RESID 37 (G): -3.703 ----- -1.248 -2.328 ----- 0.182 RESID 38 (L): 0.982 ----- -2.788 -4.625 ----- -0.349 RESID 39 (T): -2.190 ----- -1.136 -3.185 ----- 0.449 RESID 40 (E): 0.299 ----- -1.403 -2.147 ----- 0.172 RESID 41 (G): 4.195 ----- -2.283 -5.516 ----- 0.512 RESID 42 (L): -2.470 ----- -1.293 -2.627 ----- 0.391 RESID 43 (H): -3.611 ----- -2.967 -3.460 ----- 0.799 RESID 44 (G): -1.763 ----- -4.982 0.187 ----- 0.189 RESID 45 (F): 4.101 ----- ----- -1.383 ----- 1.282 RESID 46 (H): -4.275 ----- -1.913 -5.326 ----- 0.236 RESID 47 (V): -4.349 ----- -0.119 -3.602 ----- 0.131 RESID 48 (H): 5.340 ----- -2.564 -1.731 ----- 2.087 RESID 49 (E): -0.052 ----- -2.644 2.010 ----- -0.088 RESID 50 (F): -9.115 ----- 1.461 -5.976 ----- -0.028 RESID 51 (G): 12.327 ----- -4.184 ----- ----- 2.198 RESID 52 (D): -5.288 ----- ----- -5.755 ----- -2.262 RESID 53 (N): 8.726 ----- ----- -3.993 ----- 1.027 RESID 54 (T): ----- ----- -5.952 ----- ----- ----- RESID 55 (A): 4.846 ----- -2.656 -5.708 ----- 0.882 RESID 56 (G): 1.625 ----- -1.519 -2.889 ----- -0.100 RESID 57 (C): -6.758 ----- -0.253 -9.287 ----- 0.245 RESID 58 (T): -0.506 ----- ----- -7.491 ----- 0.460 RESID 59 (S): ----- ----- -4.619 -5.635 ----- ----- RESID 60 (A): -2.270 ----- ----- -1.796 ----- -1.376 RESID 61 (G): -6.902 ----- ----- -3.067 ----- 0.469 RESID 62 (P): ----- ----- -3.386 ----- ----- ----- RESID 63 (H): -5.973 ----- ----- -2.479 ----- -1.094 RESID 64 (F): ----- ----- -2.713 ----- ----- ----- RESID 65 (N): 4.759 ----- ----- -3.287 ----- 0.701 RESID 67 (L): -0.783 ----- -4.546 -4.532 ----- -0.279 RESID 68 (S): -4.807 ----- ----- -2.485 ----- -0.569 RESID 69 (R): 0.975 ----- -2.906 -5.094 ----- 0.617 RESID 70 (K): 0.157 ----- -6.570 -2.406 ----- 1.082 RESID 71 (H): -5.297 ----- -3.104 -6.981 ----- -1.364 RESID 72 (G): 8.381 ----- -2.890 -3.677 ----- -0.684 RESID 73 (G): -0.163 ----- ----- -2.502 ----- 0.764 RESID 74 (P): ----- ----- -1.202 ----- ----- ----- RESID 75 (K): 1.098 ----- -1.263 -5.597 ----- 0.838 RESID 76 (D): 4.269 ----- -1.660 -2.744 ----- -0.318 RESID 77 (E): -1.451 ----- -1.109 -1.333 ----- -0.238 RESID 78 (E): -0.225 ----- -8.685 -5.177 ----- -0.180 RESID 79 (R): -2.427 ----- -5.350 -7.427 ----- -1.422 RESID 80 (H): 3.282 ----- ----- -7.605 ----- 0.043 RESID 81 (V): ----- ----- -3.094 ----- ----- ----- RESID 82 (G): -12.935 ----- -3.992 -4.100 ----- -0.022 RESID 83 (D): -2.827 ----- -7.239 -1.284 ----- -0.941 RESID 84 (L): 0.298 ----- -1.275 -3.107 ----- -1.003 RESID 85 (G): -2.721 ----- -3.534 -2.070 ----- 1.587 RESID 86 (N): 1.122 ----- 1.011 -3.148 ----- -0.235 RESID 87 (V): -7.089 ----- -2.447 -5.023 ----- 0.659 RESID 88 (T): -5.759 ----- -2.034 -3.383 ----- 0.313 RESID 89 (A): -0.886 ----- -1.123 -4.517 ----- 1.066 RESID 90 (D): 0.316 ----- -2.789 -5.058 ----- -0.405 RESID 91 (K): -5.029 ----- -2.339 -3.177 ----- -0.286 RESID 92 (D): 5.955 ----- -1.916 -2.788 ----- 0.069 RESID 93 (G): 3.175 ----- -3.226 -1.064 ----- 0.730 RESID 94 (V): 4.382 ----- -0.445 -2.103 ----- 0.271 RESID 95 (A): 2.272 ----- -4.284 -3.150 ----- 0.917 RESID 96 (D): 1.349 ----- -3.318 ----- ----- 0.390 RESID 97 (V): 0.542 ----- -2.403 -2.983 ----- 0.204 RESID 98 (S): -2.349 ----- -3.816 -3.325 ----- -0.316 RESID 99 (I): -0.730 ----- -3.167 -3.716 ----- 1.521 RESID 100 (E): -4.251 ----- -2.597 -1.643 ----- 0.242 RESID 101 (D): 4.852 ----- -4.114 -2.518 ----- 0.758 RESID 102 (S): -2.158 ----- -3.533 -1.671 ----- 0.957 RESID 103 (V): -3.859 ----- ----- -4.112 ----- -0.602 RESID 104 (I): ----- ----- -5.604 0.040 ----- ----- RESID 105 (S): -11.499 ----- -3.442 -5.893 ----- -0.875 RESID 106 (L): -6.671 ----- ----- ----- ----- 0.255 RESID 107 (S): ----- ----- -3.550 -5.075 ----- ----- RESID 108 (G): -4.309 ----- -0.159 -2.791 ----- 0.521 RESID 109 (D): -3.875 ----- -4.872 ----- ----- 0.219 RESID 110 (H): -2.808 ----- ----- ----- ----- 0.830 RESID 111 (S): -1.241 ----- ----- -4.487 ----- -0.770 RESID 112 (I): -2.917 ----- -5.193 -5.654 ----- 0.082 RESID 113 (I): 2.297 ----- -2.089 -2.779 ----- -0.105 RESID 114 (G): 5.404 ----- -3.602 -2.830 ----- 0.950 RESID 115 (R): 0.722 ----- -2.606 -2.845 ----- -0.208 RESID 116 (T): -3.654 ----- -5.600 -1.095 ----- -1.654 RESID 117 (L): 7.053 ----- -4.211 -3.782 ----- 0.147 RESID 118 (V): 2.110 ----- -4.471 -2.075 ----- -0.265 RESID 119 (V): -4.798 ----- -3.049 -5.515 ----- -0.029 RESID 120 (H): 0.690 ----- -1.331 -0.906 ----- 0.473 RESID 121 (E): 0.657 ----- -3.390 -0.808 ----- 1.508 RESID 122 (K): -6.877 ----- -2.574 -4.872 ----- 0.535 RESID 123 (A): -3.434 ----- -2.369 -2.720 ----- -0.951 RESID 124 (D): -1.757 ----- -0.391 -4.903 ----- 1.038 RESID 125 (D): 14.409 ----- -0.101 -3.348 ----- 1.727 RESID 126 (L): 0.067 ----- -2.603 ----- ----- 2.372 RESID 127 (G): -1.682 ----- ----- -2.306 ----- 0.135 RESID 128 (K): -2.897 ----- ----- -2.418 ----- -1.412 RESID 129 (G): -0.529 ----- -2.819 -3.240 ----- 0.498 RESID 130 (G): -6.421 ----- -3.426 -2.270 ----- 0.564 RESID 131 (N): -8.249 ----- -3.849 ----- ----- -0.734 RESID 132 (E): -0.156 ----- -7.408 ----- ----- 0.117 RESID 133 (E): 1.277 ----- -2.247 ----- ----- -0.063 RESID 134 (S): -1.499 ----- ----- -2.641 ----- -0.124 RESID 135 (T): -11.836 ----- -3.389 -5.574 ----- -1.058 RESID 136 (K): 1.727 ----- ----- ----- ----- 0.460 RESID 137 (T): -7.195 ----- ----- ----- ----- 1.306 RESID 138 (G): 1.244 ----- ----- -2.810 ----- -0.088 RESID 139 (N): -11.411 ----- ----- ----- ----- -0.368 RESID 140 (A): -12.140 ----- -1.933 ----- ----- -1.324 RESID 141 (G): -1.236 ----- -2.455 ----- ----- -0.261 RESID 142 (S): -1.197 ----- -5.207 ----- ----- 0.384 RESID 143 (R): 3.795 ----- -4.665 ----- ----- 0.654 RESID 144 (L): 1.492 ----- -1.375 -3.185 ----- 0.651 RESID 145 (A): -3.762 ----- -3.532 -3.249 ----- -0.077 RESID 146 (C): -9.683 ----- -3.869 -6.315 ----- 0.778 RESID 147 (G): -1.997 ----- -4.361 -2.679 ----- -0.220 RESID 148 (V): 0.017 ----- -3.209 -3.254 ----- -0.261 RESID 149 (I): -2.679 ----- -2.440 -0.378 ----- 0.123 RESID 150 (G): 0.937 ----- -2.188 -4.343 ----- 1.772 RESID 151 (I): -0.009 ----- -2.956 -2.468 ----- 0.588 RESID 152 (A): -0.923 ----- ----- -5.085 ----- -0.122 DATA CS_STAT_INFO N RMS: 4.644 ppm Count: 136 Average Difference: 1.086 +/- 4.532 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.520 ppm Count: 120 Average Difference: 3.105 +/- 1.665 ppm DATA CS_STAT_INFO CA RMS: 3.793 ppm Count: 125 Average Difference: 3.321 +/- 1.841 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 136 Average Difference: -0.221 +/- 0.798 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): C 170.139 170.139 174.333 -4.194 RESID 3 (K): N 123.998 123.998 116.491 7.507 RESID 3 (K): C 171.607 171.607 173.987 -2.380 RESID 3 (K): CA 51.178 51.178 54.895 -3.717 RESID 3 (K): H 8.666 8.666 7.477 1.189 RESID 4 (A): N 123.295 123.295 121.076 2.219 RESID 4 (A): C 172.145 172.145 175.427 -3.282 RESID 4 (A): CA 47.504 47.504 51.357 -3.853 RESID 4 (A): H 9.116 9.116 8.134 0.982 RESID 5 (V): N 121.466 121.466 119.251 2.215 RESID 5 (V): C 167.836 167.836 173.989 -6.153 RESID 5 (V): CA 56.875 56.875 61.606 -4.731 RESID 5 (V): H 9.545 9.545 8.840 0.705 RESID 6 (A): N 125.984 125.984 130.520 -4.536 RESID 6 (A): C 171.607 171.607 174.850 -3.243 RESID 6 (A): CA 47.471 47.471 50.119 -2.648 RESID 6 (A): H 9.177 9.177 8.093 1.084 RESID 7 (V): N 123.600 123.600 122.928 0.672 RESID 7 (V): C 172.244 172.244 173.883 -1.639 RESID 7 (V): CA 58.476 58.476 60.561 -2.085 RESID 7 (V): H 9.116 9.116 7.729 1.387 RESID 8 (L): N 126.455 126.455 124.364 2.091 RESID 8 (L): C 172.557 172.557 174.742 -2.185 RESID 8 (L): CA 51.052 51.052 52.936 -1.884 RESID 8 (L): H 8.916 8.916 8.356 0.560 RESID 9 (K): N 120.820 120.820 121.302 -0.482 RESID 9 (K): C 172.509 172.509 175.075 -2.566 RESID 9 (K): CA 51.897 51.897 56.181 -4.285 RESID 9 (K): H 8.315 8.315 8.622 -0.307 RESID 10 (G): N 111.249 111.249 112.004 -0.755 RESID 10 (G): C 169.847 169.847 173.218 -3.371 RESID 10 (G): CA 42.275 42.275 45.252 -2.977 RESID 10 (G): H 8.968 8.968 8.039 0.929 RESID 11 (D): N 120.904 120.904 121.035 -0.131 RESID 11 (D): C 173.132 173.132 177.304 -4.172 RESID 11 (D): CA 51.317 51.317 56.087 -4.770 RESID 11 (D): H 8.745 8.745 8.682 0.063 RESID 12 (G): N 109.862 109.862 107.363 2.499 RESID 12 (G): CA 41.200 41.200 43.280 -2.080 RESID 12 (G): H 7.985 7.985 8.176 -0.191 RESID 13 (P): C 173.640 173.640 175.589 -1.949 RESID 14 (V): N 120.414 120.414 117.395 3.019 RESID 14 (V): C 172.804 172.804 174.531 -1.727 RESID 14 (V): CA 59.884 59.884 59.461 0.423 RESID 14 (V): H 7.476 7.476 8.151 -0.675 RESID 15 (Q): N 122.664 122.664 125.133 -2.469 RESID 15 (Q): C 171.168 171.168 174.166 -2.998 RESID 15 (Q): CA 50.679 50.679 54.821 -4.142 RESID 15 (Q): H 7.938 7.938 8.550 -0.612 RESID 16 (G): N 107.018 107.018 111.428 -4.410 RESID 16 (G): C 167.726 167.726 171.239 -3.513 RESID 16 (G): CA 43.625 43.625 45.376 -1.751 RESID 16 (G): H 8.288 8.288 8.506 -0.218 RESID 17 (I): N 120.248 120.248 121.493 -1.245 RESID 17 (I): C 171.194 171.194 173.642 -2.448 RESID 17 (I): CA 58.497 58.497 58.600 -0.103 RESID 17 (I): H 7.948 7.948 7.866 0.082 RESID 18 (I): N 125.851 125.851 125.128 0.723 RESID 18 (I): C 168.889 168.889 174.161 -5.272 RESID 18 (I): CA 53.431 53.431 57.885 -4.454 RESID 18 (I): H 8.725 8.725 8.109 0.616 RESID 19 (N): N 123.256 123.256 123.376 -0.120 RESID 19 (N): C 168.903 168.903 173.539 -4.636 RESID 19 (N): CA 49.088 49.088 51.912 -2.824 RESID 19 (N): H 8.727 8.727 7.878 0.849 RESID 20 (F): N 113.849 113.849 121.195 -7.346 RESID 20 (F): C 173.219 173.219 173.664 -0.445 RESID 20 (F): CA 52.058 52.058 57.160 -5.102 RESID 20 (F): H 8.399 8.399 8.610 -0.211 RESID 21 (E): N 121.454 121.454 125.972 -4.518 RESID 21 (E): C 170.280 170.280 174.136 -3.856 RESID 21 (E): CA 53.044 53.044 54.655 -1.611 RESID 21 (E): H 9.526 9.526 7.985 1.541 RESID 22 (Q): N 130.340 130.340 122.244 8.096 RESID 22 (Q): CA 51.180 51.180 54.158 -2.978 RESID 22 (Q): H 9.305 9.305 8.278 1.027 RESID 23 (K): N 128.657 128.657 120.784 7.873 RESID 23 (K): CA 57.241 57.241 59.377 -2.136 RESID 23 (K): H 9.088 9.088 8.946 0.142 RESID 24 (E): CA 51.392 51.392 58.619 -7.227 RESID 25 (S): CA 58.078 58.078 59.986 -1.908 RESID 27 (G): N 108.125 108.125 112.896 -4.771 RESID 27 (G): CA 42.925 42.925 44.944 -2.019 RESID 27 (G): H 8.032 8.032 8.116 -0.084 RESID 28 (P): C 173.128 173.128 175.921 -2.793 RESID 29 (V): N 121.267 121.267 124.402 -3.135 RESID 29 (V): C 172.198 172.198 175.289 -3.091 RESID 29 (V): CA 57.720 57.720 61.241 -3.521 RESID 29 (V): H 9.089 9.089 8.126 0.963 RESID 30 (K): N 127.589 127.589 129.696 -2.107 RESID 30 (K): C 172.098 172.098 175.172 -3.074 RESID 30 (K): CA 52.642 52.642 55.990 -3.349 RESID 30 (K): H 9.200 9.200 8.469 0.731 RESID 31 (V): N 126.037 126.037 118.838 7.199 RESID 31 (V): C 172.244 172.244 174.519 -2.275 RESID 31 (V): CA 57.139 57.139 59.484 -2.345 RESID 31 (V): H 9.282 9.282 7.985 1.297 RESID 32 (W): N 125.414 125.414 123.501 1.913 RESID 32 (W): C 170.156 170.156 174.061 -3.905 RESID 32 (W): CA 53.137 53.137 55.629 -2.492 RESID 32 (W): H 8.983 8.983 7.829 1.154 RESID 33 (G): N 107.848 107.848 110.813 -2.965 RESID 33 (G): C 168.400 168.400 172.510 -4.110 RESID 33 (G): CA 41.567 41.567 45.161 -3.594 RESID 33 (G): H 8.360 8.360 8.416 -0.057 RESID 34 (S): N 114.377 114.377 117.023 -2.646 RESID 34 (S): C 169.618 169.618 172.898 -3.280 RESID 34 (S): CA 53.875 53.875 57.164 -3.289 RESID 34 (S): H 7.838 7.838 8.414 -0.576 RESID 35 (I): N 123.149 123.149 125.480 -2.331 RESID 35 (I): C 169.713 169.713 173.956 -4.243 RESID 35 (I): CA 56.769 56.769 58.962 -2.193 RESID 35 (I): H 8.496 8.496 8.303 0.193 RESID 36 (K): N 123.803 123.803 127.069 -3.266 RESID 36 (K): C 172.260 172.260 174.989 -2.729 RESID 36 (K): CA 51.150 51.150 54.785 -3.635 RESID 36 (K): H 9.091 9.091 8.965 0.126 RESID 37 (G): N 105.495 105.495 109.810 -4.315 RESID 37 (G): C 171.641 171.641 172.302 -0.661 RESID 37 (G): CA 42.361 42.361 44.732 -2.371 RESID 37 (G): H 8.237 8.237 8.135 0.102 RESID 38 (L): N 120.966 120.966 119.356 1.610 RESID 38 (L): C 174.112 174.112 177.188 -3.076 RESID 38 (L): CA 50.471 50.471 54.740 -4.269 RESID 38 (L): H 8.156 8.156 8.285 -0.129 RESID 39 (T): N 110.363 110.363 117.113 -6.750 RESID 39 (T): C 173.102 173.102 174.159 -1.057 RESID 39 (T): CA 58.194 58.194 64.075 -5.880 RESID 39 (T): H 8.660 8.660 8.371 0.289 RESID 40 (E): N 125.818 125.818 127.504 -1.686 RESID 40 (E): C 173.134 173.134 175.719 -2.585 RESID 40 (E): CA 54.356 54.356 54.992 -0.636 RESID 40 (E): H 8.804 8.804 8.007 0.797 RESID 41 (G): N 113.875 113.875 107.366 6.509 RESID 41 (G): C 170.046 170.046 172.705 -2.659 RESID 41 (G): CA 40.054 40.054 45.238 -5.184 RESID 41 (G): H 8.763 8.763 8.582 0.181 RESID 42 (L): N 120.137 120.137 115.511 4.626 RESID 42 (L): C 174.218 174.218 175.335 -1.117 RESID 42 (L): CA 52.155 52.155 52.196 -0.041 RESID 42 (L): H 8.313 8.313 7.740 0.573 RESID 43 (H): N 114.385 114.385 115.828 -1.443 RESID 43 (H): C 171.504 171.504 174.779 -3.275 RESID 43 (H): CA 50.985 50.985 53.710 -2.725 RESID 43 (H): H 8.712 8.712 7.905 0.807 RESID 44 (G): N 108.872 108.872 110.624 -1.752 RESID 44 (G): C 168.656 168.656 173.135 -4.479 RESID 44 (G): CA 44.195 44.195 45.937 -1.742 RESID 44 (G): H 8.875 8.875 8.776 0.099 RESID 45 (F): N 126.439 126.439 115.712 10.727 RESID 45 (F): CA 53.098 53.098 57.733 -4.636 RESID 45 (F): H 8.111 8.111 8.181 -0.070 RESID 46 (H): N 115.353 115.353 122.092 -6.739 RESID 46 (H): C 172.415 172.415 173.232 -0.817 RESID 46 (H): CA 49.206 49.206 55.997 -6.791 RESID 46 (H): H 8.107 8.107 8.473 -0.366 RESID 47 (V): N 120.548 120.548 124.060 -3.512 RESID 47 (V): C 173.900 173.900 174.004 -0.104 RESID 47 (V): CA 58.792 58.792 62.873 -4.081 RESID 47 (V): H 9.366 9.366 8.394 0.972 RESID 48 (H): N 129.236 129.236 120.549 8.687 RESID 48 (H): C 171.084 171.084 173.154 -2.070 RESID 48 (H): CA 52.756 52.756 54.805 -2.049 RESID 48 (H): H 10.210 10.210 7.878 2.332 RESID 49 (E): N 118.119 118.119 121.573 -3.454 RESID 49 (E): C 171.635 171.635 174.122 -2.487 RESID 49 (E): CA 57.759 57.759 55.328 2.431 RESID 49 (E): H 8.492 8.492 8.376 0.116 RESID 50 (F): N 110.329 110.329 117.792 -7.463 RESID 50 (F): C 175.252 175.252 175.127 0.125 RESID 50 (F): CA 52.900 52.900 55.995 -3.095 RESID 50 (F): H 8.580 8.580 8.736 -0.156 RESID 51 (G): N 119.251 119.251 109.170 10.081 RESID 51 (G): C 168.248 168.248 173.209 -4.961 RESID 51 (G): H 10.208 10.208 7.432 2.776 RESID 52 (D): N 114.958 114.958 123.224 -8.266 RESID 52 (D): CA 48.891 48.891 54.585 -5.694 RESID 52 (D): H 5.834 5.834 8.059 -2.225 RESID 53 (N): N 128.224 128.224 115.209 13.015 RESID 53 (N): CA 48.233 48.233 53.134 -4.901 RESID 53 (N): H 9.360 9.360 7.886 1.474 RESID 54 (T): C 168.656 168.656 175.331 -6.675 RESID 55 (A): N 126.661 126.661 122.208 4.453 RESID 55 (A): C 174.185 174.185 176.873 -2.688 RESID 55 (A): CA 46.155 46.155 52.111 -5.957 RESID 55 (A): H 8.390 8.390 8.271 0.119 RESID 56 (G): N 107.903 107.903 106.639 1.264 RESID 56 (G): C 171.578 171.578 173.361 -1.783 RESID 56 (G): CA 42.580 42.580 45.154 -2.574 RESID 56 (G): H 7.282 7.282 7.296 -0.014 RESID 57 (C): N 117.952 117.952 123.572 -5.620 RESID 57 (C): C 175.209 175.209 174.914 0.295 RESID 57 (C): CA 49.088 49.088 56.125 -7.037 RESID 57 (C): H 8.900 8.900 8.408 0.492 RESID 58 (T): N 119.852 119.852 119.699 0.153 RESID 58 (T): CA 58.239 58.239 65.111 -6.872 RESID 58 (T): H 8.505 8.505 9.402 -0.897 RESID 59 (S): C 170.763 170.763 174.631 -3.868 RESID 59 (S): CA 55.609 55.609 60.193 -4.584 RESID 60 (A): N 119.753 119.753 121.608 -1.855 RESID 60 (A): CA 49.940 49.940 52.543 -2.603 RESID 60 (A): H 6.898 6.898 7.901 -1.003 RESID 61 (G): N 101.351 101.351 106.603 -5.252 RESID 61 (G): CA 42.805 42.805 44.147 -1.342 RESID 61 (G): H 7.730 7.730 7.614 0.116 RESID 62 (P): C 172.276 172.276 176.906 -4.630 RESID 63 (H): N 115.023 115.023 114.149 0.874 RESID 63 (H): CA 52.119 52.119 58.372 -6.253 RESID 63 (H): H 7.474 7.474 7.761 -0.287 RESID 64 (F): C 171.731 171.731 174.663 -2.932 RESID 65 (N): N 126.978 126.978 126.957 0.021 RESID 65 (N): CA 47.753 47.753 51.558 -3.805 RESID 65 (N): H 9.426 9.426 8.250 1.176 RESID 67 (L): N 117.937 117.937 116.690 1.247 RESID 67 (L): C 172.580 172.580 178.115 -5.535 RESID 67 (L): CA 50.911 50.911 54.654 -3.743 RESID 67 (L): H 7.720 7.720 8.026 -0.306 RESID 68 (S): N 110.842 110.842 116.780 -5.938 RESID 68 (S): CA 55.953 55.953 58.948 -2.995 RESID 68 (S): H 7.428 7.428 7.574 -0.146 RESID 69 (R): N 120.782 120.782 120.073 0.709 RESID 69 (R): C 173.381 173.381 177.110 -3.729 RESID 69 (R): CA 50.543 50.543 56.601 -6.058 RESID 69 (R): H 8.508 8.508 8.237 0.271 RESID 70 (K): N 118.055 118.055 119.590 -1.535 RESID 70 (K): C 169.994 169.994 175.117 -5.123 RESID 70 (K): CA 52.596 52.596 55.446 -2.850 RESID 70 (K): H 8.745 8.745 7.769 0.976 RESID 71 (H): N 111.871 111.871 117.767 -5.896 RESID 71 (H): C 171.534 171.534 174.752 -3.218 RESID 71 (H): CA 52.549 52.549 56.031 -3.482 RESID 71 (H): H 7.152 7.152 7.726 -0.574 RESID 72 (G): N 112.910 112.910 111.984 0.926 RESID 72 (G): C 168.634 168.634 172.663 -4.029 RESID 72 (G): CA 41.274 41.274 46.037 -4.763 RESID 72 (G): H 7.209 7.209 8.015 -0.806 RESID 73 (G): N 105.207 105.207 110.164 -4.957 RESID 73 (G): CA 41.221 41.221 44.782 -3.561 RESID 73 (G): H 8.789 8.789 7.705 1.085 RESID 74 (P): C 175.753 175.753 178.298 -2.545 RESID 75 (K): N 114.868 114.868 115.822 -0.954 RESID 75 (K): C 173.640 173.640 175.469 -1.829 RESID 75 (K): CA 51.103 51.103 57.380 -6.277 RESID 75 (K): H 8.651 8.651 8.292 0.359 RESID 76 (D): N 120.414 120.414 118.257 2.157 RESID 76 (D): C 172.557 172.557 173.792 -1.235 RESID 76 (D): CA 51.309 51.309 54.285 -2.976 RESID 76 (D): H 7.461 7.461 7.900 -0.439 RESID 77 (E): N 120.820 120.820 122.294 -1.474 RESID 77 (E): C 174.101 174.101 175.585 -1.484 RESID 77 (E): CA 55.513 55.513 55.389 0.124 RESID 77 (E): H 8.315 8.315 8.671 -0.356 RESID 78 (E): N 119.251 119.251 123.500 -4.249 RESID 78 (E): C 168.285 168.285 176.909 -8.624 RESID 78 (E): CA 52.078 52.078 57.650 -5.572 RESID 78 (E): H 8.109 8.109 8.763 -0.654 RESID 79 (R): N 118.991 118.991 118.673 0.318 RESID 79 (R): C 172.123 172.123 175.643 -3.520 RESID 79 (R): CA 51.074 51.074 55.177 -4.103 RESID 79 (R): H 6.999 6.999 8.257 -1.258 RESID 80 (H): N 118.000 118.000 111.753 6.247 RESID 80 (H): CA 49.953 49.953 56.845 -6.892 RESID 80 (H): H 8.355 8.355 8.403 -0.048 RESID 81 (V): C 173.460 173.460 174.593 -1.133 RESID 82 (G): N 97.322 97.322 112.652 -15.330 RESID 82 (G): C 170.370 170.370 172.939 -2.569 RESID 82 (G): CA 42.688 42.688 45.017 -2.329 RESID 82 (G): H 8.487 8.487 8.269 0.218 RESID 83 (D): N 120.890 120.890 122.582 -1.692 RESID 83 (D): C 168.737 168.737 175.022 -6.285 RESID 83 (D): CA 52.918 52.918 52.818 0.100 RESID 83 (D): H 7.127 7.127 8.470 -1.343 RESID 84 (L): N 120.154 120.154 115.798 4.356 RESID 84 (L): C 173.212 173.212 175.565 -2.353 RESID 84 (L): CA 50.433 50.433 54.144 -3.711 RESID 84 (L): H 7.128 7.128 8.819 -1.691 RESID 85 (G): N 106.867 106.867 110.326 -3.459 RESID 85 (G): C 167.654 167.654 173.055 -5.401 RESID 85 (G): CA 43.011 43.011 45.362 -2.351 RESID 85 (G): H 8.260 8.260 8.155 0.105 RESID 86 (N): N 117.454 117.454 123.055 -5.601 RESID 86 (N): C 173.942 173.942 174.747 -0.805 RESID 86 (N): CA 49.266 49.266 52.288 -3.022 RESID 86 (N): H 8.041 8.041 8.134 -0.093 RESID 87 (V): N 113.370 113.370 119.519 -6.149 RESID 87 (V): C 171.526 171.526 174.847 -3.321 RESID 87 (V): CA 55.708 55.708 59.668 -3.960 RESID 87 (V): H 8.960 8.960 7.517 1.443 RESID 88 (T): N 117.939 117.939 116.533 1.406 RESID 88 (T): C 170.367 170.367 173.966 -3.599 RESID 88 (T): CA 58.694 58.694 60.634 -1.940 RESID 88 (T): H 8.681 8.681 8.558 0.123 RESID 89 (A): N 128.674 128.674 129.050 -0.376 RESID 89 (A): C 174.480 174.480 175.639 -1.159 RESID 89 (A): CA 46.369 46.369 50.311 -3.942 RESID 89 (A): H 9.377 9.377 8.547 0.830 RESID 90 (D): N 124.235 124.235 123.894 0.341 RESID 90 (D): C 173.825 173.825 177.976 -4.151 RESID 90 (D): CA 49.347 49.347 52.447 -3.100 RESID 90 (D): H 8.455 8.455 8.446 0.009 RESID 91 (K): N 114.942 114.942 118.397 -3.455 RESID 91 (K): C 174.101 174.101 177.604 -3.503 RESID 91 (K): CA 55.279 55.279 59.294 -4.015 RESID 91 (K): H 8.231 8.231 8.596 -0.365 RESID 92 (D): N 119.251 119.251 118.123 1.128 RESID 92 (D): C 173.020 173.020 176.384 -3.364 RESID 92 (D): CA 51.127 51.127 54.292 -3.165 RESID 92 (D): H 8.109 8.109 8.053 0.056 RESID 93 (G): N 110.868 110.868 108.585 2.283 RESID 93 (G): C 169.706 169.706 173.322 -3.616 RESID 93 (G): CA 43.763 43.763 45.102 -1.339 RESID 93 (G): H 8.405 8.405 7.845 0.560 RESID 94 (V): N 118.755 118.755 119.788 -1.033 RESID 94 (V): C 173.510 173.510 173.855 -0.345 RESID 94 (V): CA 58.185 58.185 61.832 -3.647 RESID 94 (V): H 7.814 7.814 7.847 -0.033 RESID 95 (A): N 131.313 131.313 129.259 2.054 RESID 95 (A): C 171.635 171.635 176.567 -4.932 RESID 95 (A): CA 46.914 46.914 49.870 -2.956 RESID 95 (A): H 9.763 9.763 7.969 1.794 RESID 96 (D): N 125.170 125.170 123.901 1.269 RESID 96 (D): C 172.336 172.336 175.472 -3.136 RESID 96 (D): H 8.515 8.515 8.109 0.406 RESID 97 (V): N 125.879 125.879 123.820 2.059 RESID 97 (V): C 173.488 173.488 176.406 -2.918 RESID 97 (V): CA 58.243 58.243 62.190 -3.947 RESID 97 (V): H 8.703 8.703 8.641 0.062 RESID 98 (S): N 123.017 123.017 123.903 -0.886 RESID 98 (S): C 169.715 169.715 173.278 -3.563 RESID 98 (S): CA 55.068 55.068 58.087 -3.019 RESID 98 (S): H 8.784 8.784 8.757 0.027 RESID 99 (I): N 125.807 125.807 126.238 -0.431 RESID 99 (I): C 171.321 171.321 175.097 -3.776 RESID 99 (I): CA 57.155 57.155 61.357 -4.202 RESID 99 (I): H 9.411 9.411 8.003 1.408 RESID 100 (E): N 124.068 124.068 127.414 -3.346 RESID 100 (E): C 172.098 172.098 174.383 -2.285 RESID 100 (E): CA 52.290 52.290 54.434 -2.144 RESID 100 (E): H 8.652 8.652 8.429 0.223 RESID 101 (D): N 126.109 126.109 123.281 2.828 RESID 101 (D): C 171.144 171.144 175.689 -4.545 RESID 101 (D): CA 51.419 51.419 53.819 -2.400 RESID 101 (D): H 9.317 9.317 8.466 0.851 RESID 102 (S): N 118.470 118.470 119.694 -1.224 RESID 102 (S): C 171.596 171.596 173.997 -2.401 RESID 102 (S): CA 55.245 55.245 56.979 -1.734 RESID 102 (S): H 8.933 8.933 7.881 1.052 RESID 103 (V): N 123.179 123.179 114.385 8.794 RESID 103 (V): CA 61.450 61.450 63.675 -2.225 RESID 103 (V): H 8.148 8.148 9.066 -0.918 RESID 104 (I): C 169.576 169.576 174.521 -4.945 RESID 104 (I): CA 60.194 60.194 59.664 0.530 RESID 105 (S): N 107.618 107.618 119.300 -11.682 RESID 105 (S): C 170.046 170.046 173.627 -3.581 RESID 105 (S): CA 52.550 52.550 57.949 -5.399 RESID 105 (S): H 6.988 6.988 8.369 -1.381 RESID 106 (L): N 120.137 120.137 127.118 -6.981 RESID 106 (L): H 8.313 8.313 7.848 0.466 RESID 107 (S): C 170.701 170.701 174.595 -3.894 RESID 107 (S): CA 54.540 54.540 58.295 -3.756 RESID 108 (G): N 107.603 107.603 113.801 -6.198 RESID 108 (G): C 173.128 173.128 173.352 -0.224 RESID 108 (G): CA 41.287 41.287 44.871 -3.584 RESID 108 (G): H 8.717 8.717 8.504 0.213 RESID 109 (D): N 120.664 120.664 122.058 -1.394 RESID 109 (D): C 171.904 171.904 177.364 -5.460 RESID 109 (D): H 9.019 9.019 8.611 0.408 RESID 110 (H): N 116.324 116.324 117.476 -1.152 RESID 110 (H): H 9.283 9.283 8.638 0.645 RESID 111 (S): N 110.225 110.225 107.379 2.846 RESID 111 (S): CA 54.681 54.681 57.764 -3.083 RESID 111 (S): H 7.156 7.156 7.691 -0.535 RESID 112 (I): N 117.053 117.053 121.282 -4.229 RESID 112 (I): C 171.419 171.419 176.357 -4.938 RESID 112 (I): CA 57.239 57.239 62.568 -5.329 RESID 112 (I): H 7.837 7.837 8.396 -0.559 RESID 113 (I): N 121.032 121.032 119.592 1.440 RESID 113 (I): C 173.604 173.604 176.226 -2.622 RESID 113 (I): CA 58.318 58.318 62.710 -4.392 RESID 113 (I): H 7.592 7.592 7.696 -0.104 RESID 114 (G): N 112.661 112.661 115.939 -3.278 RESID 114 (G): C 169.739 169.739 174.277 -4.538 RESID 114 (G): CA 41.910 41.910 44.874 -2.964 RESID 114 (G): H 9.575 9.575 8.992 0.583 RESID 115 (R): N 118.398 118.398 122.850 -4.452 RESID 115 (R): C 171.079 171.079 175.651 -4.572 RESID 115 (R): CA 51.663 51.663 53.770 -2.107 RESID 115 (R): H 7.464 7.464 8.135 -0.671 RESID 116 (T): N 112.218 112.218 120.203 -7.985 RESID 116 (T): C 169.821 169.821 174.998 -5.177 RESID 116 (T): CA 59.633 59.633 64.103 -4.470 RESID 116 (T): H 6.677 6.677 8.424 -1.747 RESID 117 (L): N 129.477 129.477 126.801 2.676 RESID 117 (L): C 171.126 171.126 175.635 -4.509 RESID 117 (L): CA 50.415 50.415 54.373 -3.958 RESID 117 (L): H 8.799 8.799 8.692 0.107 RESID 118 (V): N 125.091 125.091 126.252 -1.161 RESID 118 (V): C 170.267 170.267 175.013 -4.746 RESID 118 (V): CA 58.139 58.139 61.330 -3.191 RESID 118 (V): H 8.906 8.906 7.726 1.180 RESID 119 (V): N 120.716 120.716 119.202 1.514 RESID 119 (V): C 171.175 171.175 174.301 -3.126 RESID 119 (V): CA 55.271 55.271 58.543 -3.272 RESID 119 (V): H 7.982 7.982 7.618 0.364 RESID 120 (H): N 125.052 125.052 119.823 5.229 RESID 120 (H): C 172.599 172.599 174.331 -1.732 RESID 120 (H): CA 53.394 53.394 55.274 -1.880 RESID 120 (H): H 8.935 8.935 8.566 0.369 RESID 121 (E): N 121.453 121.453 122.204 -0.751 RESID 121 (E): C 172.304 172.304 175.656 -3.352 RESID 121 (E): CA 56.090 56.090 57.007 -0.917 RESID 121 (E): H 9.178 9.178 8.070 1.108 RESID 122 (K): N 115.248 115.248 122.285 -7.037 RESID 122 (K): C 171.523 171.523 174.351 -2.828 RESID 122 (K): CA 50.619 50.619 55.822 -5.203 RESID 122 (K): H 8.478 8.478 8.394 0.084 RESID 123 (A): N 120.866 120.866 124.938 -4.072 RESID 123 (A): C 173.219 173.219 176.531 -3.312 RESID 123 (A): CA 48.850 48.850 53.204 -4.354 RESID 123 (A): H 7.796 7.796 8.513 -0.717 RESID 124 (D): N 121.799 121.799 124.237 -2.438 RESID 124 (D): C 174.458 174.458 174.614 -0.156 RESID 124 (D): CA 49.408 49.408 53.306 -3.898 RESID 124 (D): H 10.165 10.165 8.436 1.729 RESID 125 (D): N 129.369 129.369 125.321 4.048 RESID 125 (D): C 175.231 175.231 175.293 -0.062 RESID 125 (D): CA 50.939 50.939 53.035 -2.096 RESID 125 (D): H 10.055 10.055 8.508 1.547 RESID 126 (L): N 117.190 117.190 125.474 -8.284 RESID 126 (L): C 173.964 173.964 178.296 -4.332 RESID 126 (L): H 10.483 10.483 8.391 2.092 RESID 127 (G): N 103.809 103.809 108.676 -4.867 RESID 127 (G): CA 42.878 42.878 46.541 -3.663 RESID 127 (G): H 8.637 8.637 8.477 0.160 RESID 128 (K): N 118.290 118.290 118.901 -0.611 RESID 128 (K): CA 51.740 51.740 54.702 -2.962 RESID 128 (K): H 7.158 7.158 8.503 -1.345 RESID 129 (G): N 108.507 108.507 109.721 -1.214 RESID 129 (G): C 171.524 171.524 174.449 -2.925 RESID 129 (G): CA 42.113 42.113 45.297 -3.183 RESID 129 (G): H 8.913 8.913 8.535 0.378 RESID 130 (G): N 108.537 108.537 113.142 -4.605 RESID 130 (G): C 169.994 169.994 173.667 -3.673 RESID 130 (G): CA 42.419 42.419 45.516 -3.097 RESID 130 (G): H 8.723 8.723 8.355 0.368 RESID 131 (N): N 111.951 111.951 121.250 -9.299 RESID 131 (N): C 172.236 172.236 175.989 -3.753 RESID 131 (N): H 7.152 7.152 8.278 -1.126 RESID 132 (E): N 120.461 120.461 120.443 0.018 RESID 132 (E): C 171.084 171.084 178.348 -7.264 RESID 132 (E): H 8.935 8.935 8.856 0.079 RESID 133 (E): N 120.137 120.137 117.248 2.889 RESID 133 (E): C 176.239 176.239 178.704 -2.465 RESID 133 (E): H 8.775 8.775 8.748 0.027 RESID 134 (S): N 114.981 114.981 114.755 0.226 RESID 134 (S): CA 59.046 59.046 61.225 -2.179 RESID 134 (S): H 8.117 8.117 7.583 0.534 RESID 135 (T): N 102.263 102.263 117.998 -15.735 RESID 135 (T): C 172.804 172.804 175.781 -2.977 RESID 135 (T): CA 60.029 60.029 64.161 -4.132 RESID 135 (T): H 7.206 7.206 8.082 -0.876 RESID 136 (K): N 122.108 122.108 120.001 2.107 RESID 136 (K): H 7.884 7.884 7.507 0.377 RESID 137 (T): N 105.718 105.718 111.234 -5.516 RESID 137 (T): H 8.630 8.630 7.346 1.284 RESID 138 (G): N 111.372 111.372 110.448 0.924 RESID 138 (G): CA 42.483 42.483 45.401 -2.918 RESID 138 (G): H 7.426 7.426 7.531 -0.105 RESID 139 (N): N 107.496 107.496 120.076 -12.580 RESID 139 (N): H 7.545 7.545 8.031 -0.486 RESID 140 (A): N 114.542 114.542 127.085 -12.543 RESID 140 (A): C 173.571 173.571 175.695 -2.124 RESID 140 (A): H 6.368 6.368 7.949 -1.581 RESID 141 (G): N 105.287 105.287 106.004 -0.717 RESID 141 (G): C 173.542 173.542 175.623 -2.081 RESID 141 (G): H 8.271 8.271 8.555 -0.284 RESID 142 (S): N 118.771 118.771 119.011 -0.240 RESID 142 (S): C 170.188 170.188 174.733 -4.545 RESID 142 (S): H 9.196 9.196 8.910 0.286 RESID 143 (R): N 120.189 120.189 115.106 5.083 RESID 143 (R): C 171.596 171.596 176.583 -4.987 RESID 143 (R): H 8.943 8.943 7.793 1.150 RESID 144 (L): N 122.907 122.907 121.650 1.257 RESID 144 (L): C 174.393 174.393 175.931 -1.538 RESID 144 (L): CA 53.375 53.375 56.071 -2.696 RESID 144 (L): H 8.395 8.395 7.919 0.476 RESID 145 (A): N 114.159 114.159 118.273 -4.114 RESID 145 (A): C 171.752 171.752 175.348 -3.596 RESID 145 (A): CA 48.129 48.129 51.219 -3.090 RESID 145 (A): H 7.356 7.356 7.658 -0.302 RESID 146 (C): N 110.738 110.738 121.039 -10.301 RESID 146 (C): C 170.087 170.087 174.004 -3.917 RESID 146 (C): CA 51.077 51.077 59.129 -8.052 RESID 146 (C): H 9.008 9.008 8.674 0.334 RESID 147 (G): N 106.461 106.461 110.599 -4.138 RESID 147 (G): C 167.909 167.909 172.119 -4.210 RESID 147 (G): CA 42.674 42.674 45.162 -2.488 RESID 147 (G): H 8.018 8.018 8.162 -0.144 RESID 148 (V): N 124.054 124.054 121.928 2.126 RESID 148 (V): C 172.084 172.084 174.489 -2.405 RESID 148 (V): CA 59.635 59.635 61.635 -2.000 RESID 148 (V): H 8.434 8.434 8.310 0.124 RESID 149 (I): N 126.918 126.918 126.656 0.262 RESID 149 (I): C 171.804 171.804 174.487 -2.683 RESID 149 (I): CA 59.184 59.184 60.178 -0.994 RESID 149 (I): H 8.613 8.613 8.728 -0.115 RESID 150 (G): N 116.493 116.493 113.034 3.459 RESID 150 (G): C 170.188 170.188 171.793 -1.605 RESID 150 (G): CA 40.120 40.120 44.529 -4.409 RESID 150 (G): H 9.283 9.283 8.023 1.260 RESID 151 (I): N 120.189 120.189 121.559 -1.370 RESID 151 (I): C 172.231 172.231 173.889 -1.658 RESID 151 (I): CA 60.372 60.372 60.916 -0.544 RESID 151 (I): H 8.943 8.943 8.502 0.441 RESID 152 (A): N 129.719 129.719 131.546 -1.827 RESID 152 (A): CA 46.772 46.772 51.015 -4.243 RESID 152 (A): H 8.170 8.170 8.109 0.061 N HA C CA CB H RESID 3 (K): 7.507 ----- -2.380 -3.717 ----- 1.189 RESID 4 (A): 2.219 ----- -3.282 -3.853 ----- 0.982 RESID 5 (V): 2.215 ----- -6.153 -4.731 ----- 0.705 RESID 6 (A): -4.536 ----- -3.243 -2.648 ----- 1.084 RESID 7 (V): 0.672 ----- -1.639 -2.085 ----- 1.387 RESID 8 (L): 2.091 ----- -2.185 -1.884 ----- 0.560 RESID 9 (K): -0.482 ----- -2.566 -4.285 ----- -0.307 RESID 10 (G): -0.755 ----- -3.371 -2.977 ----- 0.929 RESID 11 (D): -0.131 ----- -4.172 -4.770 ----- 0.063 RESID 12 (G): 2.499 ----- ----- -2.080 ----- -0.191 RESID 13 (P): ----- ----- -1.949 ----- ----- ----- RESID 14 (V): 3.019 ----- -1.727 0.423 ----- -0.675 RESID 15 (Q): -2.469 ----- -2.998 -4.142 ----- -0.612 RESID 16 (G): -4.410 ----- -3.513 -1.751 ----- -0.218 RESID 17 (I): -1.245 ----- -2.448 -0.103 ----- 0.082 RESID 18 (I): 0.723 ----- -5.272 -4.454 ----- 0.616 RESID 19 (N): -0.120 ----- -4.636 -2.824 ----- 0.849 RESID 20 (F): -7.346 ----- -0.445 -5.102 ----- -0.211 RESID 21 (E): -4.518 ----- -3.856 -1.611 ----- 1.541 RESID 22 (Q): 8.096 ----- ----- -2.978 ----- 1.027 RESID 23 (K): 7.873 ----- ----- -2.136 ----- 0.142 RESID 24 (E): ----- ----- ----- -7.227 ----- ----- RESID 25 (S): ----- ----- ----- -1.908 ----- ----- RESID 27 (G): -4.771 ----- ----- -2.019 ----- -0.084 RESID 28 (P): ----- ----- -2.793 ----- ----- ----- RESID 29 (V): -3.135 ----- -3.091 -3.521 ----- 0.963 RESID 30 (K): -2.107 ----- -3.074 -3.349 ----- 0.731 RESID 31 (V): 7.199 ----- -2.275 -2.345 ----- 1.297 RESID 32 (W): 1.913 ----- -3.905 -2.492 ----- 1.154 RESID 33 (G): -2.965 ----- -4.110 -3.594 ----- -0.057 RESID 34 (S): -2.646 ----- -3.280 -3.289 ----- -0.576 RESID 35 (I): -2.331 ----- -4.243 -2.193 ----- 0.193 RESID 36 (K): -3.266 ----- -2.729 -3.635 ----- 0.126 RESID 37 (G): -4.315 ----- -0.661 -2.371 ----- 0.102 RESID 38 (L): 1.610 ----- -3.076 -4.269 ----- -0.129 RESID 39 (T): -6.750 ----- -1.057 -5.880 ----- 0.289 RESID 40 (E): -1.686 ----- -2.585 -0.636 ----- 0.797 RESID 41 (G): 6.509 ----- -2.659 -5.184 ----- 0.181 RESID 42 (L): 4.626 ----- -1.117 -0.041 ----- 0.573 RESID 43 (H): -1.443 ----- -3.275 -2.725 ----- 0.807 RESID 44 (G): -1.752 ----- -4.479 -1.742 ----- 0.099 RESID 45 (F): 10.727 ----- ----- -4.636 ----- -0.070 RESID 46 (H): -6.739 ----- -0.817 -6.791 ----- -0.366 RESID 47 (V): -3.512 ----- -0.104 -4.081 ----- 0.972 RESID 48 (H): 8.687 ----- -2.070 -2.049 ----- 2.332 RESID 49 (E): -3.454 ----- -2.487 2.431 ----- 0.116 RESID 50 (F): -7.463 ----- 0.125 -3.095 ----- -0.156 RESID 51 (G): 10.081 ----- -4.961 ----- ----- 2.776 RESID 52 (D): -8.266 ----- ----- -5.694 ----- -2.225 RESID 53 (N): 13.015 ----- ----- -4.901 ----- 1.474 RESID 54 (T): ----- ----- -6.675 ----- ----- ----- RESID 55 (A): 4.453 ----- -2.688 -5.957 ----- 0.119 RESID 56 (G): 1.264 ----- -1.783 -2.574 ----- -0.014 RESID 57 (C): -5.620 ----- 0.295 -7.037 ----- 0.492 RESID 58 (T): 0.153 ----- ----- -6.872 ----- -0.897 RESID 59 (S): ----- ----- -3.868 -4.584 ----- ----- RESID 60 (A): -1.855 ----- ----- -2.603 ----- -1.003 RESID 61 (G): -5.252 ----- ----- -1.342 ----- 0.116 RESID 62 (P): ----- ----- -4.630 ----- ----- ----- RESID 63 (H): 0.874 ----- ----- -6.253 ----- -0.287 RESID 64 (F): ----- ----- -2.932 ----- ----- ----- RESID 65 (N): 0.021 ----- ----- -3.805 ----- 1.176 RESID 67 (L): 1.247 ----- -5.535 -3.743 ----- -0.306 RESID 68 (S): -5.938 ----- ----- -2.995 ----- -0.146 RESID 69 (R): 0.709 ----- -3.729 -6.058 ----- 0.271 RESID 70 (K): -1.535 ----- -5.123 -2.850 ----- 0.976 RESID 71 (H): -5.896 ----- -3.218 -3.482 ----- -0.574 RESID 72 (G): 0.926 ----- -4.029 -4.763 ----- -0.806 RESID 73 (G): -4.957 ----- ----- -3.561 ----- 1.085 RESID 74 (P): ----- ----- -2.545 ----- ----- ----- RESID 75 (K): -0.954 ----- -1.829 -6.277 ----- 0.359 RESID 76 (D): 2.157 ----- -1.235 -2.976 ----- -0.439 RESID 77 (E): -1.474 ----- -1.484 0.124 ----- -0.356 RESID 78 (E): -4.249 ----- -8.624 -5.572 ----- -0.654 RESID 79 (R): 0.318 ----- -3.520 -4.103 ----- -1.258 RESID 80 (H): 6.247 ----- ----- -6.892 ----- -0.048 RESID 81 (V): ----- ----- -1.133 ----- ----- ----- RESID 82 (G): -15.330 ----- -2.569 -2.329 ----- 0.218 RESID 83 (D): -1.692 ----- -6.285 0.100 ----- -1.343 RESID 84 (L): 4.356 ----- -2.353 -3.711 ----- -1.691 RESID 85 (G): -3.459 ----- -5.401 -2.351 ----- 0.105 RESID 86 (N): -5.601 ----- -0.805 -3.022 ----- -0.093 RESID 87 (V): -6.149 ----- -3.321 -3.960 ----- 1.443 RESID 88 (T): 1.406 ----- -3.599 -1.940 ----- 0.123 RESID 89 (A): -0.376 ----- -1.159 -3.942 ----- 0.830 RESID 90 (D): 0.341 ----- -4.151 -3.100 ----- 0.009 RESID 91 (K): -3.455 ----- -3.503 -4.015 ----- -0.365 RESID 92 (D): 1.128 ----- -3.364 -3.165 ----- 0.056 RESID 93 (G): 2.283 ----- -3.616 -1.339 ----- 0.560 RESID 94 (V): -1.033 ----- -0.345 -3.647 ----- -0.033 RESID 95 (A): 2.054 ----- -4.932 -2.956 ----- 1.794 RESID 96 (D): 1.269 ----- -3.136 ----- ----- 0.406 RESID 97 (V): 2.059 ----- -2.918 -3.947 ----- 0.062 RESID 98 (S): -0.886 ----- -3.563 -3.019 ----- 0.027 RESID 99 (I): -0.431 ----- -3.776 -4.202 ----- 1.408 RESID 100 (E): -3.346 ----- -2.285 -2.144 ----- 0.223 RESID 101 (D): 2.828 ----- -4.545 -2.400 ----- 0.851 RESID 102 (S): -1.224 ----- -2.401 -1.734 ----- 1.052 RESID 103 (V): 8.794 ----- ----- -2.225 ----- -0.918 RESID 104 (I): ----- ----- -4.945 0.530 ----- ----- RESID 105 (S): -11.682 ----- -3.581 -5.399 ----- -1.381 RESID 106 (L): -6.981 ----- ----- ----- ----- 0.466 RESID 107 (S): ----- ----- -3.894 -3.756 ----- ----- RESID 108 (G): -6.198 ----- -0.224 -3.584 ----- 0.213 RESID 109 (D): -1.394 ----- -5.460 ----- ----- 0.408 RESID 110 (H): -1.152 ----- ----- ----- ----- 0.645 RESID 111 (S): 2.846 ----- ----- -3.083 ----- -0.535 RESID 112 (I): -4.229 ----- -4.938 -5.329 ----- -0.559 RESID 113 (I): 1.440 ----- -2.622 -4.392 ----- -0.104 RESID 114 (G): -3.278 ----- -4.538 -2.964 ----- 0.583 RESID 115 (R): -4.452 ----- -4.572 -2.107 ----- -0.671 RESID 116 (T): -7.985 ----- -5.177 -4.470 ----- -1.747 RESID 117 (L): 2.676 ----- -4.509 -3.958 ----- 0.107 RESID 118 (V): -1.161 ----- -4.746 -3.191 ----- 1.180 RESID 119 (V): 1.514 ----- -3.126 -3.272 ----- 0.364 RESID 120 (H): 5.229 ----- -1.732 -1.880 ----- 0.369 RESID 121 (E): -0.751 ----- -3.352 -0.917 ----- 1.108 RESID 122 (K): -7.037 ----- -2.828 -5.203 ----- 0.084 RESID 123 (A): -4.072 ----- -3.312 -4.354 ----- -0.717 RESID 124 (D): -2.438 ----- -0.156 -3.898 ----- 1.729 RESID 125 (D): 4.048 ----- -0.062 -2.096 ----- 1.547 RESID 126 (L): -8.284 ----- -4.332 ----- ----- 2.092 RESID 127 (G): -4.867 ----- ----- -3.663 ----- 0.160 RESID 128 (K): -0.611 ----- ----- -2.962 ----- -1.345 RESID 129 (G): -1.214 ----- -2.925 -3.183 ----- 0.378 RESID 130 (G): -4.605 ----- -3.673 -3.097 ----- 0.368 RESID 131 (N): -9.299 ----- -3.753 ----- ----- -1.126 RESID 132 (E): 0.018 ----- -7.264 ----- ----- 0.079 RESID 133 (E): 2.889 ----- -2.465 ----- ----- 0.027 RESID 134 (S): 0.226 ----- ----- -2.179 ----- 0.534 RESID 135 (T): -15.735 ----- -2.977 -4.132 ----- -0.876 RESID 136 (K): 2.107 ----- ----- ----- ----- 0.377 RESID 137 (T): -5.516 ----- ----- ----- ----- 1.284 RESID 138 (G): 0.924 ----- ----- -2.918 ----- -0.105 RESID 139 (N): -12.580 ----- ----- ----- ----- -0.486 RESID 140 (A): -12.543 ----- -2.124 ----- ----- -1.581 RESID 141 (G): -0.717 ----- -2.081 ----- ----- -0.284 RESID 142 (S): -0.240 ----- -4.545 ----- ----- 0.286 RESID 143 (R): 5.083 ----- -4.987 ----- ----- 1.150 RESID 144 (L): 1.257 ----- -1.538 -2.696 ----- 0.476 RESID 145 (A): -4.114 ----- -3.596 -3.090 ----- -0.302 RESID 146 (C): -10.301 ----- -3.917 -8.052 ----- 0.334 RESID 147 (G): -4.138 ----- -4.210 -2.488 ----- -0.144 RESID 148 (V): 2.126 ----- -2.405 -2.000 ----- 0.124 RESID 149 (I): 0.262 ----- -2.683 -0.994 ----- -0.115 RESID 150 (G): 3.459 ----- -1.605 -4.409 ----- 1.260 RESID 151 (I): -1.370 ----- -1.658 -0.544 ----- 0.441 RESID 152 (A): -1.827 ----- ----- -4.243 ----- 0.061 DATA CS_STAT_INFO N RMS: 5.036 ppm Count: 136 Average Difference: 1.116 +/- 4.929 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.523 ppm Count: 120 Average Difference: 3.146 +/- 1.590 ppm DATA CS_STAT_INFO CA RMS: 3.721 ppm Count: 125 Average Difference: 3.297 +/- 1.731 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.854 ppm Count: 136 Average Difference: -0.213 +/- 0.831 ppm