For BMRB entry 18390: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 122.281 -2.156 RESID 2 (N): C 175.418 175.418 173.852 1.566 RESID 2 (N): CA 53.057 53.057 53.185 -0.128 RESID 2 (N): CB 38.892 38.892 40.208 -1.316 RESID 2 (N): H 8.437 8.437 8.015 0.422 RESID 3 (Y): N 120.873 120.873 122.797 -1.924 RESID 3 (Y): HA 4.584 4.584 4.555 0.029 RESID 3 (Y): C 176.500 176.500 177.371 -0.871 RESID 3 (Y): CA 58.017 58.017 57.897 0.120 RESID 3 (Y): CB 38.877 38.877 39.030 -0.153 RESID 3 (Y): H 8.139 8.139 8.659 -0.520 RESID 4 (S): N 117.320 117.320 117.015 0.305 RESID 4 (S): HA 4.515 4.515 4.202 0.313 RESID 4 (S): C 175.362 175.362 175.752 -0.390 RESID 4 (S): CA 58.305 58.305 59.965 -1.660 RESID 4 (S): CB 64.126 64.126 63.155 0.971 RESID 4 (S): H 8.298 8.298 8.761 -0.463 RESID 5 (T): N 115.184 115.184 113.296 1.888 RESID 5 (T): HA 4.379 4.379 4.261 0.118 RESID 5 (T): C 175.905 175.905 175.253 0.652 RESID 5 (T): CA 62.094 62.094 62.993 -0.899 RESID 5 (T): CB 69.904 69.904 69.236 0.668 RESID 5 (T): H 8.213 8.213 7.973 0.240 RESID 6 (G): N 111.050 111.050 109.686 1.364 RESID 6 (G): C 175.087 175.087 172.031 3.056 RESID 6 (G): CA 45.467 45.467 44.829 0.638 RESID 6 (G): H 8.410 8.410 7.465 0.945 RESID 7 (T): N 113.255 113.255 116.401 -3.146 RESID 7 (T): HA 4.312 4.312 4.307 0.005 RESID 7 (T): C 174.990 174.990 174.141 0.849 RESID 7 (T): CA 61.878 61.878 62.720 -0.842 RESID 7 (T): CB 69.940 69.940 69.341 0.599 RESID 7 (T): H 8.080 8.080 8.221 -0.141 RESID 8 (D): N 122.616 122.616 124.665 -2.049 RESID 8 (D): HA 4.599 4.599 4.590 0.009 RESID 8 (D): C 176.378 176.378 175.371 1.007 RESID 8 (D): CA 54.525 54.525 54.230 0.295 RESID 8 (D): CB 41.231 41.231 40.249 0.982 RESID 8 (D): H 8.369 8.369 8.494 -0.125 RESID 9 (A): N 123.931 123.931 127.228 -3.297 RESID 9 (A): HA 4.331 4.331 4.358 -0.027 RESID 9 (A): C 177.962 177.962 177.870 0.092 RESID 9 (A): CA 52.445 52.445 52.215 0.230 RESID 9 (A): CB 19.659 19.659 19.773 -0.114 RESID 9 (A): H 8.185 8.185 8.246 -0.061 RESID 10 (N): N 118.378 118.378 119.387 -1.009 RESID 10 (N): HA 4.781 4.781 4.545 0.236 RESID 10 (N): C 175.933 175.933 176.092 -0.159 RESID 10 (N): CA 53.350 53.350 54.659 -1.309 RESID 10 (N): CB 39.109 39.109 38.272 0.838 RESID 10 (N): H 8.487 8.487 8.838 -0.351 RESID 11 (T): N 110.937 110.937 109.493 1.444 RESID 11 (T): HA 4.583 4.583 4.385 0.198 RESID 11 (T): C 175.234 175.234 175.481 -0.247 RESID 11 (T): CA 60.530 60.530 61.904 -1.374 RESID 11 (T): CB 70.412 70.412 69.710 0.702 RESID 11 (T): H 7.678 7.678 7.568 0.110 RESID 12 (L): N 122.990 122.990 122.286 0.704 RESID 12 (L): HA 3.831 3.831 4.277 -0.446 RESID 12 (L): C 177.132 177.132 175.849 1.283 RESID 12 (L): CA 57.409 57.409 55.172 2.237 RESID 12 (L): CB 42.609 42.609 41.788 0.821 RESID 12 (L): H 8.671 8.671 8.697 -0.026 RESID 13 (F): N 114.740 114.740 117.499 -2.759 RESID 13 (F): HA 5.100 5.100 5.082 0.018 RESID 13 (F): C 175.366 175.366 175.042 0.324 RESID 13 (F): CA 55.102 55.102 56.246 -1.144 RESID 13 (F): CB 40.461 40.461 42.310 -1.849 RESID 13 (F): H 7.488 7.488 7.298 0.190 RESID 14 (V): N 113.431 113.431 115.120 -1.689 RESID 14 (V): HA 4.910 4.910 4.654 0.256 RESID 14 (V): C 175.633 175.633 174.383 1.250 RESID 14 (V): CA 58.834 58.834 59.301 -0.467 RESID 14 (V): CB 35.939 35.939 35.374 0.564 RESID 14 (V): H 8.372 8.372 8.692 -0.320 RESID 15 (D): N 120.209 120.209 121.820 -1.611 RESID 15 (D): HA 3.941 3.941 4.343 -0.402 RESID 15 (D): C 178.375 178.375 177.264 1.111 RESID 15 (D): CA 56.493 56.493 54.537 1.956 RESID 15 (D): CB 39.856 39.856 40.245 -0.389 RESID 15 (D): H 8.068 8.068 8.163 -0.095 RESID 16 (G): N 112.740 112.740 113.268 -0.528 RESID 16 (G): C 174.478 174.478 174.232 0.246 RESID 16 (G): CA 45.060 45.060 44.932 0.128 RESID 16 (G): H 9.158 9.158 8.637 0.521 RESID 17 (E): N 124.150 124.150 121.250 2.900 RESID 17 (E): HA 3.995 3.995 4.313 -0.318 RESID 17 (E): C 176.445 176.445 175.364 1.081 RESID 17 (E): CA 57.773 57.773 55.847 1.926 RESID 17 (E): CB 31.378 31.378 31.409 -0.031 RESID 17 (E): H 8.234 8.234 7.594 0.640 RESID 18 (R): N 127.394 127.394 125.294 2.100 RESID 18 (R): HA 4.648 4.648 4.404 0.244 RESID 18 (R): C 175.783 175.783 175.172 0.611 RESID 18 (R): CA 56.400 56.400 55.911 0.489 RESID 18 (R): CB 30.190 30.190 30.860 -0.670 RESID 18 (R): H 8.447 8.447 8.459 -0.012 RESID 19 (V): N 120.632 120.632 118.480 2.152 RESID 19 (V): HA 4.889 4.889 4.731 0.158 RESID 19 (V): C 174.662 174.662 173.515 1.147 RESID 19 (V): CA 59.728 59.728 59.185 0.543 RESID 19 (V): CB 35.761 35.761 35.391 0.370 RESID 19 (V): H 8.633 8.633 8.062 0.571 RESID 20 (L): N 119.290 119.290 118.513 0.777 RESID 20 (L): HA 5.016 5.016 5.020 -0.004 RESID 20 (L): C 175.847 175.847 175.766 0.081 RESID 20 (L): CA 53.232 53.232 53.540 -0.308 RESID 20 (L): CB 43.781 43.781 44.471 -0.690 RESID 20 (L): H 8.417 8.417 7.951 0.466 RESID 21 (C): N 121.012 121.012 122.358 -1.346 RESID 21 (C): HA 5.329 5.329 4.817 0.512 RESID 21 (C): C 175.318 175.318 174.067 1.251 RESID 21 (C): CA 57.557 57.557 57.164 0.393 RESID 21 (C): CB 30.411 30.411 28.661 1.750 RESID 21 (C): H 9.277 9.277 9.024 0.253 RESID 22 (F): N 128.509 128.509 126.747 1.762 RESID 22 (F): HA 5.062 5.062 5.165 -0.103 RESID 22 (F): C 178.020 178.020 173.899 4.121 RESID 22 (F): CA 59.627 59.627 56.325 3.302 RESID 22 (F): CB 41.010 41.010 40.576 0.434 RESID 22 (F): H 9.132 9.132 8.669 0.463 RESID 23 (H): N 123.679 123.679 119.376 4.303 RESID 23 (H): H 9.025 9.025 9.087 -0.062 RESID 25 (P): C 175.882 175.882 176.060 -0.178 RESID 26 (L): N 117.460 117.460 119.756 -2.296 RESID 26 (L): HA 4.524 4.524 4.551 -0.027 RESID 26 (L): C 174.366 174.366 174.889 -0.523 RESID 26 (L): CA 53.718 53.718 53.765 -0.047 RESID 26 (L): CB 44.651 44.651 45.606 -0.955 RESID 26 (L): H 6.785 6.785 7.491 -0.706 RESID 27 (I): N 116.195 116.195 120.079 -3.884 RESID 27 (I): HA 3.887 3.887 4.349 -0.462 RESID 27 (I): C 175.349 175.349 175.069 0.280 RESID 27 (I): CA 60.413 60.413 60.860 -0.447 RESID 27 (I): CB 40.147 40.147 39.014 1.133 RESID 27 (I): H 7.404 7.404 8.159 -0.755 RESID 28 (Y): N 124.078 124.078 126.430 -2.352 RESID 28 (Y): HA 4.609 4.609 4.904 -0.295 RESID 28 (Y): C 176.170 176.170 174.841 1.329 RESID 28 (Y): CA 56.903 56.903 56.400 0.503 RESID 28 (Y): CB 42.572 42.572 41.634 0.938 RESID 28 (Y): H 8.608 8.608 8.322 0.286 RESID 29 (E): N 121.988 121.988 121.798 0.190 RESID 29 (E): HA 4.495 4.495 4.469 0.026 RESID 29 (E): C 176.429 176.429 175.239 1.190 RESID 29 (E): CA 57.703 57.703 56.621 1.082 RESID 29 (E): CB 29.381 29.381 31.136 -1.755 RESID 29 (E): H 8.779 8.779 8.947 -0.168 RESID 30 (A): N 128.879 128.879 126.572 2.307 RESID 30 (A): HA 4.888 4.888 4.643 0.245 RESID 30 (A): C 176.037 176.037 174.858 1.179 RESID 30 (A): CA 51.500 51.500 51.017 0.483 RESID 30 (A): CB 24.469 24.469 22.938 1.531 RESID 30 (A): H 9.039 9.039 8.661 0.378 RESID 31 (K): N 121.450 121.450 119.626 1.824 RESID 31 (K): HA 5.108 5.108 4.722 0.386 RESID 31 (K): C 175.578 175.578 174.760 0.818 RESID 31 (K): CA 54.700 54.700 55.153 -0.453 RESID 31 (K): CB 36.978 36.978 37.011 -0.033 RESID 31 (K): H 8.654 8.654 7.743 0.911 RESID 32 (V): N 124.316 124.316 125.997 -1.681 RESID 32 (V): HA 3.807 3.807 4.398 -0.591 RESID 32 (V): C 177.221 177.221 175.744 1.477 RESID 32 (V): CA 63.257 63.257 62.800 0.457 RESID 32 (V): CB 32.335 32.335 31.783 0.552 RESID 32 (V): H 8.133 8.133 8.609 -0.476 RESID 33 (L): N 128.950 128.950 131.195 -2.245 RESID 33 (L): HA 4.553 4.553 4.294 0.259 RESID 33 (L): C 177.928 177.928 176.161 1.767 RESID 33 (L): CA 55.903 55.903 56.526 -0.623 RESID 33 (L): CB 43.621 43.621 42.913 0.708 RESID 33 (L): H 9.819 9.819 8.597 1.222 RESID 34 (K): N 115.715 115.715 111.409 4.306 RESID 34 (K): HA 4.841 4.841 4.534 0.307 RESID 34 (K): C 175.536 175.536 174.119 1.417 RESID 34 (K): CA 55.223 55.223 55.448 -0.225 RESID 34 (K): CB 37.335 37.335 34.030 3.305 RESID 34 (K): H 7.568 7.568 7.515 0.053 RESID 35 (T): N 117.005 117.005 114.704 2.301 RESID 35 (T): HA 5.080 5.080 4.420 0.660 RESID 35 (T): C 174.281 174.281 173.625 0.656 RESID 35 (T): CA 62.383 62.383 60.889 1.494 RESID 35 (T): CB 71.987 71.987 70.374 1.613 RESID 35 (T): H 9.155 9.155 8.276 0.879 RESID 36 (K): N 125.603 125.603 126.144 -0.541 RESID 36 (K): HA 4.907 4.907 4.710 0.197 RESID 36 (K): CA 53.862 53.862 52.675 1.187 RESID 36 (K): CB 34.022 34.022 33.047 0.975 RESID 36 (K): H 8.846 8.846 8.199 0.647 RESID 37 (P): HA 4.416 4.416 4.541 -0.125 RESID 37 (P): C 176.509 176.509 176.751 -0.242 RESID 37 (P): CA 64.125 64.125 63.242 0.883 RESID 37 (P): CB 32.454 32.454 31.523 0.931 RESID 38 (D): N 115.739 115.739 118.657 -2.918 RESID 38 (D): HA 4.567 4.567 4.581 -0.014 RESID 38 (D): C 176.196 176.196 175.112 1.084 RESID 38 (D): CA 53.325 53.325 54.429 -1.104 RESID 38 (D): CB 40.048 40.048 40.653 -0.605 RESID 38 (D): H 8.551 8.551 8.181 0.370 RESID 39 (A): N 124.181 124.181 120.103 4.078 RESID 39 (A): HA 4.316 4.316 4.500 -0.184 RESID 39 (A): C 176.207 176.207 175.070 1.137 RESID 39 (A): CA 51.618 51.618 51.655 -0.037 RESID 39 (A): CB 20.921 20.921 20.995 -0.074 RESID 39 (A): H 7.046 7.046 7.141 -0.095 RESID 40 (T): N 113.038 113.038 112.816 0.222 RESID 40 (T): HA 4.482 4.482 4.785 -0.303 RESID 40 (T): CA 58.212 58.212 59.772 -1.560 RESID 40 (T): CB 71.279 71.279 69.266 2.013 RESID 40 (T): H 8.078 8.078 8.074 0.004 RESID 41 (P): HA 4.022 4.022 4.697 -0.675 RESID 41 (P): C 174.649 174.649 175.343 -0.694 RESID 41 (P): CA 63.246 63.246 62.889 0.356 RESID 41 (P): CB 35.350 35.350 33.052 2.298 RESID 42 (V): N 120.912 120.912 117.240 3.672 RESID 42 (V): HA 3.523 3.523 4.241 -0.718 RESID 42 (V): C 175.393 175.393 173.732 1.661 RESID 42 (V): CA 64.893 64.893 60.811 4.082 RESID 42 (V): CB 32.376 32.376 34.350 -1.974 RESID 42 (V): H 8.174 8.174 8.213 -0.039 RESID 43 (E): N 120.415 120.415 119.889 0.526 RESID 43 (E): HA 5.393 5.393 4.571 0.822 RESID 43 (E): C 175.079 175.079 174.360 0.719 RESID 43 (E): CA 53.700 53.700 54.905 -1.205 RESID 43 (E): CB 35.141 35.141 31.137 4.004 RESID 43 (E): H 6.519 6.519 8.376 -1.857 RESID 44 (Y): N 118.015 118.015 116.255 1.760 RESID 44 (Y): HA 5.269 5.269 4.536 0.733 RESID 44 (Y): C 174.125 174.125 174.245 -0.120 RESID 44 (Y): CA 56.891 56.891 56.863 0.028 RESID 44 (Y): CB 42.521 42.521 42.507 0.014 RESID 44 (Y): H 9.280 9.280 8.061 1.219 RESID 45 (Y): N 129.018 129.018 122.821 6.197 RESID 45 (Y): HA 4.232 4.232 4.243 -0.011 RESID 45 (Y): C 174.497 174.497 173.569 0.928 RESID 45 (Y): CA 56.737 56.737 57.726 -0.989 RESID 45 (Y): CB 37.391 37.391 38.925 -1.534 RESID 45 (Y): H 8.957 8.957 8.108 0.849 RESID 46 (I): N 129.061 129.061 126.406 2.655 RESID 46 (I): HA 4.426 4.426 5.073 -0.647 RESID 46 (I): C 174.481 174.481 173.686 0.795 RESID 46 (I): CA 57.489 57.489 59.804 -2.315 RESID 46 (I): CB 39.811 39.811 42.186 -2.375 RESID 46 (I): H 8.515 8.515 7.560 0.955 RESID 47 (H): N 118.453 118.453 119.744 -1.291 RESID 47 (H): HA 4.875 4.875 4.957 -0.082 RESID 47 (H): C 174.839 174.839 173.746 1.093 RESID 47 (H): CA 53.359 53.359 53.910 -0.551 RESID 47 (H): CB 31.391 31.391 32.648 -1.256 RESID 47 (H): H 7.801 7.801 8.325 -0.524 RESID 48 (Y): N 128.932 128.932 122.600 6.332 RESID 48 (Y): HA 3.771 3.771 4.459 -0.688 RESID 48 (Y): C 175.615 175.615 176.279 -0.664 RESID 48 (Y): CB 37.032 37.032 38.215 -1.183 RESID 48 (Y): H 7.993 7.993 8.818 -0.825 RESID 49 (A): N 125.452 125.452 126.598 -1.146 RESID 49 (A): HA 3.938 3.938 4.192 -0.254 RESID 49 (A): CA 53.492 53.492 53.325 0.167 RESID 49 (A): CB 18.151 18.151 18.963 -0.812 RESID 49 (A): H 7.840 7.840 8.508 -0.668 RESID 50 (G): C 175.101 175.101 173.356 1.745 RESID 50 (G): CA 45.555 45.555 44.890 0.665 RESID 51 (W): N 122.122 122.122 119.177 2.945 RESID 51 (W): HA 4.961 4.961 4.967 -0.006 RESID 51 (W): CA 55.104 55.104 55.383 -0.279 RESID 51 (W): CB 31.027 31.027 31.313 -0.286 RESID 51 (W): H 8.068 8.068 7.538 0.530 RESID 53 (K): HA 4.539 4.539 4.431 0.108 RESID 53 (K): C 178.251 178.251 177.598 0.653 RESID 53 (K): CA 58.133 58.133 57.901 0.232 RESID 53 (K): CB 32.157 32.157 32.458 -0.301 RESID 54 (N): N 117.944 117.944 118.750 -0.806 RESID 54 (N): HA 4.358 4.358 4.711 -0.353 RESID 54 (N): C 176.241 176.241 175.691 0.550 RESID 54 (N): CA 55.481 55.481 54.889 0.592 RESID 54 (N): CB 37.232 37.232 38.022 -0.790 RESID 54 (N): H 8.436 8.436 8.616 -0.180 RESID 55 (W): N 118.384 118.384 121.537 -3.153 RESID 55 (W): HA 4.736 4.736 4.490 0.246 RESID 55 (W): C 175.692 175.692 175.563 0.129 RESID 55 (W): CB 30.204 30.204 29.993 0.211 RESID 55 (W): H 7.625 7.625 7.636 -0.011 RESID 56 (D): N 121.933 121.933 117.473 4.460 RESID 56 (D): HA 4.857 4.857 4.167 0.690 RESID 56 (D): C 177.566 177.566 175.177 2.389 RESID 56 (D): CA 55.569 55.569 55.348 0.221 RESID 56 (D): CB 38.446 38.446 39.459 -1.013 RESID 56 (D): H 7.554 7.554 7.989 -0.435 RESID 57 (E): N 117.357 117.357 121.332 -3.975 RESID 57 (E): HA 4.833 4.833 4.629 0.204 RESID 57 (E): C 175.303 175.303 176.081 -0.778 RESID 57 (E): CA 54.857 54.857 55.411 -0.554 RESID 57 (E): H 7.735 7.735 7.988 -0.253 RESID 58 (W): N 122.189 122.189 127.692 -5.503 RESID 58 (W): HA 5.326 5.326 4.987 0.339 RESID 58 (W): C 177.910 177.910 176.638 1.272 RESID 58 (W): CA 57.439 57.439 56.152 1.287 RESID 58 (W): CB 29.712 29.712 29.757 -0.045 RESID 58 (W): H 8.842 8.842 8.152 0.690 RESID 59 (V): N 122.442 122.442 119.376 3.066 RESID 59 (V): HA 4.952 4.952 4.723 0.229 RESID 59 (V): CA 58.253 58.253 58.075 0.178 RESID 59 (V): CB 34.931 34.931 34.571 0.360 RESID 59 (V): H 10.069 10.069 8.502 1.567 RESID 60 (P): HA 5.031 5.031 4.981 0.050 RESID 60 (P): C 179.375 179.375 178.476 0.899 RESID 60 (P): CA 62.170 62.170 62.192 -0.022 RESID 60 (P): CB 32.840 32.840 33.333 -0.493 RESID 61 (E): N 118.470 118.470 121.011 -2.541 RESID 61 (E): HA 4.052 4.052 3.422 0.630 RESID 61 (E): C 176.610 176.610 178.092 -1.482 RESID 61 (E): CA 60.602 60.602 59.295 1.307 RESID 61 (E): H 8.645 8.645 8.946 -0.301 RESID 62 (N): N 109.601 109.601 117.849 -8.248 RESID 62 (N): HA 4.685 4.685 4.512 0.173 RESID 62 (N): C 177.270 177.270 176.374 0.896 RESID 62 (N): CA 55.397 55.397 55.883 -0.486 RESID 62 (N): CB 37.334 37.334 38.301 -0.967 RESID 62 (N): H 8.065 8.065 8.332 -0.267 RESID 63 (R): N 119.388 119.388 118.409 0.979 RESID 63 (R): HA 4.458 4.458 4.375 0.083 RESID 63 (R): C 173.722 173.722 175.403 -1.681 RESID 63 (R): CA 56.806 56.806 55.640 1.166 RESID 63 (R): CB 31.747 31.747 30.516 1.231 RESID 63 (R): H 8.186 8.186 7.727 0.459 RESID 64 (V): N 120.468 120.468 119.538 0.930 RESID 64 (V): HA 4.130 4.130 3.935 0.195 RESID 64 (V): C 173.923 173.923 175.256 -1.333 RESID 64 (V): CA 62.217 62.217 61.909 0.308 RESID 64 (V): CB 32.316 32.316 32.424 -0.108 RESID 64 (V): H 7.736 7.736 7.164 0.572 RESID 65 (L): N 124.312 124.312 128.869 -4.557 RESID 65 (L): HA 4.860 4.860 4.909 -0.049 RESID 65 (L): C 177.123 177.123 175.616 1.507 RESID 65 (L): CA 52.867 52.867 52.794 0.073 RESID 65 (L): CB 45.672 45.672 46.199 -0.527 RESID 65 (L): H 8.858 8.858 8.209 0.649 RESID 66 (K): N 119.103 119.103 125.312 -6.209 RESID 66 (K): HA 4.565 4.565 4.497 0.068 RESID 66 (K): C 177.758 177.758 175.636 2.122 RESID 66 (K): CA 54.712 54.712 56.720 -2.008 RESID 66 (K): CB 33.144 33.144 32.910 0.234 RESID 66 (K): H 8.577 8.577 8.472 0.105 RESID 67 (Y): N 123.006 123.006 123.315 -0.309 RESID 67 (Y): HA 3.988 3.988 4.478 -0.490 RESID 67 (Y): C 174.536 174.536 174.457 0.079 RESID 67 (Y): CA 59.137 59.137 58.913 0.224 RESID 67 (Y): CB 38.155 38.155 38.797 -0.642 RESID 67 (Y): H 8.953 8.953 8.708 0.245 RESID 68 (N): N 124.241 124.241 125.383 -1.142 RESID 68 (N): HA 4.696 4.696 4.722 -0.026 RESID 68 (N): C 175.073 175.073 174.437 0.636 RESID 68 (N): CA 51.472 51.472 51.676 -0.204 RESID 68 (N): CB 39.089 39.089 40.595 -1.506 RESID 68 (N): H 7.058 7.058 7.875 -0.817 RESID 69 (D): N 118.358 118.358 122.476 -4.118 RESID 69 (D): HA 4.202 4.202 4.134 0.068 RESID 69 (D): C 179.011 179.011 177.502 1.509 RESID 69 (D): CA 57.880 57.880 57.629 0.251 RESID 69 (D): CB 40.773 40.773 40.638 0.135 RESID 69 (D): H 8.531 8.531 8.775 -0.244 RESID 70 (D): N 119.894 119.894 118.486 1.408 RESID 70 (D): HA 4.308 4.308 4.432 -0.124 RESID 70 (D): C 179.533 179.533 178.101 1.432 RESID 70 (D): CA 57.543 57.543 56.948 0.595 RESID 70 (D): CB 40.329 40.329 40.952 -0.623 RESID 70 (D): H 8.169 8.169 8.480 -0.311 RESID 71 (N): N 119.689 119.689 118.176 1.513 RESID 71 (N): HA 4.620 4.620 4.455 0.165 RESID 71 (N): C 178.233 178.233 177.948 0.285 RESID 71 (N): CA 54.994 54.994 55.887 -0.893 RESID 71 (N): CB 38.119 38.119 38.375 -0.256 RESID 71 (N): H 8.651 8.651 7.746 0.905 RESID 72 (V): N 123.638 123.638 120.746 2.892 RESID 72 (V): HA 3.352 3.352 3.564 -0.212 RESID 72 (V): C 179.176 179.176 177.278 1.898 RESID 72 (V): CA 67.294 67.294 66.743 0.551 RESID 72 (V): CB 31.643 31.643 31.383 0.260 RESID 72 (V): H 8.263 8.263 8.204 0.059 RESID 73 (K): N 121.004 121.004 120.259 0.745 RESID 73 (K): HA 4.047 4.047 3.878 0.169 RESID 73 (K): C 179.704 179.704 178.796 0.908 RESID 73 (K): CA 59.880 59.880 59.968 -0.088 RESID 73 (K): CB 31.849 31.849 32.157 -0.308 RESID 73 (K): H 7.765 7.765 7.820 -0.055 RESID 74 (R): N 119.703 119.703 117.902 1.801 RESID 74 (R): HA 4.080 4.080 4.020 0.060 RESID 74 (R): C 178.575 178.575 178.788 -0.213 RESID 74 (R): CA 58.979 58.979 59.466 -0.487 RESID 74 (R): CB 30.186 30.186 30.076 0.110 RESID 74 (R): H 7.674 7.674 7.847 -0.173 RESID 75 (R): N 119.121 119.121 120.264 -1.143 RESID 75 (R): HA 3.733 3.733 3.914 -0.181 RESID 75 (R): C 178.981 178.981 178.260 0.721 RESID 75 (R): CA 59.682 59.682 59.671 0.011 RESID 75 (R): CB 29.527 29.527 30.107 -0.580 RESID 75 (R): H 7.940 7.940 7.828 0.112 RESID 76 (Q): N 118.873 118.873 119.426 -0.553 RESID 76 (Q): HA 4.025 4.025 4.030 -0.005 RESID 76 (Q): C 179.079 179.079 178.209 0.870 RESID 76 (Q): CA 58.707 58.707 59.237 -0.530 RESID 76 (Q): CB 28.602 28.602 28.398 0.204 RESID 76 (Q): H 8.017 8.017 8.451 -0.434 RESID 77 (E): N 120.708 120.708 120.812 -0.104 RESID 77 (E): C 179.953 179.953 179.216 0.737 RESID 77 (E): CA 59.043 59.043 59.452 -0.409 RESID 77 (E): CB 29.592 29.592 29.620 -0.029 RESID 77 (E): H 8.316 8.316 8.133 0.183 RESID 78 (L): N 120.223 120.223 120.069 0.154 RESID 78 (L): HA 4.106 4.106 4.005 0.101 RESID 78 (L): C 179.669 179.669 179.249 0.420 RESID 78 (L): CA 57.698 57.698 57.830 -0.132 RESID 78 (L): CB 42.123 42.123 41.719 0.404 RESID 78 (L): H 8.208 8.208 8.452 -0.244 RESID 79 (A): N 120.746 120.746 121.770 -1.024 RESID 79 (A): HA 4.060 4.060 3.944 0.116 RESID 79 (A): C 180.416 180.416 179.721 0.695 RESID 79 (A): CA 54.592 54.592 55.206 -0.614 RESID 79 (A): CB 18.039 18.039 18.016 0.023 RESID 79 (A): H 7.799 7.799 8.454 -0.655 RESID 80 (R): N 117.793 117.793 117.700 0.093 RESID 80 (R): HA 4.191 4.191 3.988 0.203 RESID 80 (R): C 179.041 179.041 178.515 0.526 RESID 80 (R): CA 58.248 58.248 58.987 -0.739 RESID 80 (R): CB 30.299 30.299 30.203 0.095 RESID 80 (R): H 7.735 7.735 8.075 -0.340 RESID 81 (Q): N 118.900 118.900 117.805 1.095 RESID 81 (Q): HA 4.218 4.218 4.088 0.130 RESID 81 (Q): C 177.856 177.856 177.736 0.120 RESID 81 (Q): CA 57.577 57.577 58.301 -0.724 RESID 81 (Q): CB 28.999 28.999 28.817 0.182 RESID 81 (Q): H 8.019 8.019 8.002 0.017 RESID 82 (C): N 116.462 116.462 118.275 -1.813 RESID 82 (C): HA 4.548 4.548 4.230 0.318 RESID 82 (C): C 175.656 175.656 176.138 -0.482 RESID 82 (C): CA 59.732 59.732 60.464 -0.732 RESID 82 (C): CB 28.195 28.195 28.639 -0.444 RESID 82 (C): H 8.059 8.059 7.991 0.068 RESID 83 (G): N 109.160 109.160 108.475 0.685 RESID 83 (G): H 8.000 8.000 7.743 0.257 N HA C CA CB H RESID 3 (Y): -1.924 0.029 -0.871 0.120 -0.153 -0.520 RESID 4 (S): 0.305 0.313 -0.390 -1.660 0.971 -0.463 RESID 5 (T): 1.888 0.118 0.652 -0.899 0.668 0.240 RESID 6 (G): 1.364 ----- 3.056 0.638 ----- 0.945 RESID 7 (T): -3.146 0.005 0.849 -0.842 0.599 -0.141 RESID 8 (D): -2.049 0.009 1.007 0.295 0.982 -0.125 RESID 9 (A): -3.297 -0.027 0.092 0.230 -0.114 -0.061 RESID 10 (N): -1.009 0.236 -0.159 -1.309 0.838 -0.351 RESID 11 (T): 1.444 0.198 -0.247 -1.374 0.702 0.110 RESID 12 (L): 0.704 -0.446 1.283 2.237 0.821 -0.026 RESID 13 (F): -2.759 0.018 0.324 -1.144 -1.849 0.190 RESID 14 (V): -1.689 0.256 1.250 -0.467 0.564 -0.320 RESID 15 (D): -1.611 -0.402 1.111 1.956 -0.389 -0.095 RESID 16 (G): -0.528 ----- 0.246 0.128 ----- 0.521 RESID 17 (E): 2.900 -0.318 1.081 1.926 -0.031 0.640 RESID 18 (R): 2.100 0.244 0.611 0.489 -0.670 -0.012 RESID 19 (V): 2.152 0.158 1.147 0.543 0.370 0.571 RESID 20 (L): 0.777 -0.004 0.081 -0.308 -0.690 0.466 RESID 21 (C): -1.346 0.512 1.251 0.393 1.750 0.253 RESID 22 (F): 1.762 -0.103 4.121 3.302 0.434 0.463 RESID 23 (H): 4.303 ----- ----- ----- ----- -0.062 RESID 25 (P): ----- ----- -0.178 ----- ----- ----- RESID 26 (L): -2.296 -0.027 -0.523 -0.047 -0.955 -0.706 RESID 27 (I): -3.884 -0.462 0.280 -0.447 1.133 -0.755 RESID 28 (Y): -2.352 -0.295 1.329 0.503 0.938 0.286 RESID 29 (E): 0.190 0.026 1.190 1.082 -1.755 -0.168 RESID 30 (A): 2.307 0.245 1.179 0.483 1.531 0.378 RESID 31 (K): 1.824 0.386 0.818 -0.453 -0.033 0.911 RESID 32 (V): -1.681 -0.591 1.477 0.457 0.552 -0.476 RESID 33 (L): -2.245 0.259 1.767 -0.623 0.708 1.222 RESID 34 (K): 4.306 0.307 1.417 -0.225 3.305 0.053 RESID 35 (T): 2.301 0.660 0.656 1.494 1.613 0.879 RESID 36 (K): -0.541 0.197 ----- 1.187 0.975 0.647 RESID 37 (P): ----- -0.125 -0.242 0.883 0.931 ----- RESID 38 (D): -2.918 -0.014 1.084 -1.104 -0.605 0.370 RESID 39 (A): 4.078 -0.184 1.137 -0.037 -0.074 -0.095 RESID 40 (T): 0.222 -0.303 ----- -1.560 2.013 0.004 RESID 41 (P): ----- -0.675 -0.694 0.356 2.298 ----- RESID 42 (V): 3.672 -0.718 1.661 4.082 -1.974 -0.039 RESID 43 (E): 0.526 0.822 0.719 -1.205 4.004 -1.857 RESID 44 (Y): 1.760 0.733 -0.120 0.028 0.014 1.219 RESID 45 (Y): 6.197 -0.011 0.928 -0.989 -1.534 0.849 RESID 46 (I): 2.655 -0.647 0.795 -2.315 -2.375 0.955 RESID 47 (H): -1.291 -0.082 1.093 -0.551 -1.256 -0.524 RESID 48 (Y): 6.332 -0.688 -0.664 ----- -1.183 -0.825 RESID 49 (A): -1.146 -0.254 ----- 0.167 -0.812 -0.668 RESID 50 (G): ----- ----- 1.745 0.665 ----- ----- RESID 51 (W): 2.945 -0.006 ----- -0.279 -0.286 0.530 RESID 53 (K): ----- 0.108 0.653 0.232 -0.301 ----- RESID 54 (N): -0.806 -0.353 0.550 0.592 -0.790 -0.180 RESID 55 (W): -3.153 0.246 0.129 ----- 0.211 -0.011 RESID 56 (D): 4.460 0.690 2.389 0.221 -1.013 -0.435 RESID 57 (E): -3.975 0.204 -0.778 -0.554 ----- -0.253 RESID 58 (W): -5.503 0.339 1.272 1.287 -0.045 0.690 RESID 59 (V): 3.066 0.229 ----- 0.178 0.360 1.567 RESID 60 (P): ----- 0.050 0.899 -0.022 -0.493 ----- RESID 61 (E): -2.541 0.630 -1.482 1.307 ----- -0.301 RESID 62 (N): -8.248 0.173 0.896 -0.486 -0.967 -0.267 RESID 63 (R): 0.979 0.083 -1.681 1.166 1.231 0.459 RESID 64 (V): 0.930 0.195 -1.333 0.308 -0.108 0.572 RESID 65 (L): -4.557 -0.049 1.507 0.073 -0.527 0.649 RESID 66 (K): -6.209 0.068 2.122 -2.008 0.234 0.105 RESID 67 (Y): -0.309 -0.490 0.079 0.224 -0.642 0.245 RESID 68 (N): -1.142 -0.026 0.636 -0.204 -1.506 -0.817 RESID 69 (D): -4.118 0.068 1.509 0.251 0.135 -0.244 RESID 70 (D): 1.408 -0.124 1.432 0.595 -0.623 -0.311 RESID 71 (N): 1.513 0.165 0.285 -0.893 -0.256 0.905 RESID 72 (V): 2.892 -0.212 1.898 0.551 0.260 0.059 RESID 73 (K): 0.745 0.169 0.908 -0.088 -0.308 -0.055 RESID 74 (R): 1.801 0.060 -0.213 -0.487 0.110 -0.173 RESID 75 (R): -1.143 -0.181 0.721 0.011 -0.580 0.112 RESID 76 (Q): -0.553 -0.005 0.870 -0.530 0.204 -0.434 RESID 77 (E): -0.104 ----- 0.737 -0.409 -0.029 0.183 RESID 78 (L): 0.154 0.101 0.420 -0.132 0.404 -0.244 RESID 79 (A): -1.024 0.116 0.695 -0.614 0.023 -0.655 RESID 80 (R): 0.093 0.203 0.526 -0.739 0.095 -0.340 RESID 81 (Q): 1.095 0.130 0.120 -0.724 0.182 0.017 RESID 82 (C): -1.813 0.318 -0.482 -0.732 -0.444 0.068 RESID 83 (G): 0.685 ----- ----- ----- ----- 0.257 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 74 Average Difference: 0.084 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 77 Average Difference: -0.050 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 73 Average Difference: -0.688 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 75 Average Difference: -0.054 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 72 Average Difference: -0.076 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 74 Average Difference: -0.081 +/- 0.566 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 117.319 2.806 RESID 2 (N): C 175.418 175.418 173.856 1.562 RESID 2 (N): CA 53.057 53.057 52.768 0.289 RESID 2 (N): CB 38.892 38.892 38.115 0.777 RESID 2 (N): H 8.437 8.437 8.419 0.018 RESID 3 (Y): N 120.873 120.873 122.016 -1.143 RESID 3 (Y): HA 4.584 4.584 4.474 0.110 RESID 3 (Y): C 176.500 176.500 176.544 -0.044 RESID 3 (Y): CA 58.017 58.017 58.112 -0.095 RESID 3 (Y): CB 38.877 38.877 38.521 0.356 RESID 3 (Y): H 8.139 8.139 7.824 0.315 RESID 4 (S): N 117.320 117.320 119.826 -2.506 RESID 4 (S): HA 4.515 4.515 4.548 -0.033 RESID 4 (S): C 175.362 175.362 174.857 0.505 RESID 4 (S): CA 58.305 58.305 58.182 0.123 RESID 4 (S): CB 64.126 64.126 64.006 0.120 RESID 4 (S): H 8.298 8.298 8.497 -0.199 RESID 5 (T): N 115.184 115.184 117.694 -2.510 RESID 5 (T): HA 4.379 4.379 4.258 0.121 RESID 5 (T): C 175.905 175.905 175.418 0.487 RESID 5 (T): CA 62.094 62.094 63.282 -1.188 RESID 5 (T): CB 69.904 69.904 69.204 0.700 RESID 5 (T): H 8.213 8.213 8.424 -0.211 RESID 6 (G): N 111.050 111.050 114.128 -3.078 RESID 6 (G): C 175.087 175.087 175.652 -0.565 RESID 6 (G): CA 45.467 45.467 45.961 -0.494 RESID 6 (G): H 8.410 8.410 8.595 -0.185 RESID 7 (T): N 113.255 113.255 116.756 -3.501 RESID 7 (T): HA 4.312 4.312 4.201 0.111 RESID 7 (T): C 174.990 174.990 174.490 0.500 RESID 7 (T): CA 61.878 61.878 64.335 -2.457 RESID 7 (T): CB 69.940 69.940 69.061 0.879 RESID 7 (T): H 8.080 8.080 8.442 -0.362 RESID 8 (D): N 122.616 122.616 122.018 0.598 RESID 8 (D): HA 4.599 4.599 4.667 -0.068 RESID 8 (D): C 176.378 176.378 175.520 0.858 RESID 8 (D): CA 54.525 54.525 54.479 0.046 RESID 8 (D): CB 41.231 41.231 41.469 -0.238 RESID 8 (D): H 8.369 8.369 8.169 0.200 RESID 9 (A): N 123.931 123.931 125.691 -1.760 RESID 9 (A): HA 4.331 4.331 4.269 0.062 RESID 9 (A): C 177.962 177.962 177.596 0.366 RESID 9 (A): CA 52.445 52.445 52.307 0.138 RESID 9 (A): CB 19.659 19.659 19.919 -0.261 RESID 9 (A): H 8.185 8.185 8.294 -0.109 RESID 10 (N): N 118.378 118.378 119.530 -1.152 RESID 10 (N): HA 4.781 4.781 4.562 0.219 RESID 10 (N): C 175.933 175.933 175.694 0.239 RESID 10 (N): CA 53.350 53.350 54.786 -1.436 RESID 10 (N): CB 39.109 39.109 38.508 0.601 RESID 10 (N): H 8.487 8.487 8.840 -0.353 RESID 11 (T): N 110.937 110.937 109.422 1.515 RESID 11 (T): HA 4.583 4.583 4.397 0.186 RESID 11 (T): C 175.234 175.234 174.662 0.572 RESID 11 (T): CA 60.530 60.530 61.513 -0.983 RESID 11 (T): CB 70.412 70.412 69.858 0.554 RESID 11 (T): H 7.678 7.678 7.745 -0.067 RESID 12 (L): N 122.990 122.990 122.009 0.981 RESID 12 (L): HA 3.831 3.831 4.376 -0.545 RESID 12 (L): C 177.132 177.132 175.864 1.268 RESID 12 (L): CA 57.409 57.409 55.139 2.270 RESID 12 (L): CB 42.609 42.609 41.963 0.646 RESID 12 (L): H 8.671 8.671 8.757 -0.086 RESID 13 (F): N 114.740 114.740 118.167 -3.427 RESID 13 (F): HA 5.100 5.100 5.096 0.004 RESID 13 (F): C 175.366 175.366 174.603 0.763 RESID 13 (F): CA 55.102 55.102 56.292 -1.190 RESID 13 (F): CB 40.461 40.461 42.498 -2.037 RESID 13 (F): H 7.488 7.488 7.420 0.068 RESID 14 (V): N 113.431 113.431 116.162 -2.731 RESID 14 (V): HA 4.910 4.910 4.741 0.169 RESID 14 (V): C 175.633 175.633 174.930 0.703 RESID 14 (V): CA 58.834 58.834 59.259 -0.425 RESID 14 (V): CB 35.939 35.939 35.201 0.738 RESID 14 (V): H 8.372 8.372 8.838 -0.466 RESID 15 (D): N 120.209 120.209 120.280 -0.071 RESID 15 (D): HA 3.941 3.941 4.536 -0.595 RESID 15 (D): C 178.375 178.375 177.357 1.018 RESID 15 (D): CA 56.493 56.493 54.803 1.690 RESID 15 (D): CB 39.856 39.856 40.634 -0.778 RESID 15 (D): H 8.068 8.068 8.452 -0.384 RESID 16 (G): N 112.740 112.740 111.755 0.985 RESID 16 (G): C 174.478 174.478 174.050 0.428 RESID 16 (G): CA 45.060 45.060 44.947 0.113 RESID 16 (G): H 9.158 9.158 8.972 0.186 RESID 17 (E): N 124.150 124.150 121.760 2.390 RESID 17 (E): HA 3.995 3.995 4.318 -0.323 RESID 17 (E): C 176.445 176.445 175.335 1.110 RESID 17 (E): CA 57.773 57.773 55.852 1.921 RESID 17 (E): CB 31.378 31.378 31.335 0.042 RESID 17 (E): H 8.234 8.234 7.659 0.575 RESID 18 (R): N 127.394 127.394 125.156 2.238 RESID 18 (R): HA 4.648 4.648 4.299 0.349 RESID 18 (R): C 175.783 175.783 175.312 0.471 RESID 18 (R): CA 56.400 56.400 56.485 -0.085 RESID 18 (R): CB 30.190 30.190 30.407 -0.217 RESID 18 (R): H 8.447 8.447 8.514 -0.067 RESID 19 (V): N 120.632 120.632 118.953 1.679 RESID 19 (V): HA 4.889 4.889 4.801 0.088 RESID 19 (V): C 174.662 174.662 173.819 0.843 RESID 19 (V): CA 59.728 59.728 59.686 0.042 RESID 19 (V): CB 35.761 35.761 35.463 0.298 RESID 19 (V): H 8.633 8.633 8.007 0.626 RESID 20 (L): N 119.290 119.290 118.658 0.632 RESID 20 (L): HA 5.016 5.016 5.124 -0.108 RESID 20 (L): C 175.847 175.847 176.187 -0.340 RESID 20 (L): CA 53.232 53.232 53.453 -0.221 RESID 20 (L): CB 43.781 43.781 45.219 -1.438 RESID 20 (L): H 8.417 8.417 7.895 0.522 RESID 21 (C): N 121.012 121.012 120.450 0.562 RESID 21 (C): HA 5.329 5.329 4.948 0.381 RESID 21 (C): C 175.318 175.318 175.011 0.307 RESID 21 (C): CA 57.557 57.557 57.923 -0.366 RESID 21 (C): CB 30.411 30.411 29.003 1.408 RESID 21 (C): H 9.277 9.277 8.754 0.523 RESID 22 (F): N 128.509 128.509 124.005 4.504 RESID 22 (F): HA 5.062 5.062 5.027 0.035 RESID 22 (F): C 178.020 178.020 175.019 3.001 RESID 22 (F): CA 59.627 59.627 56.586 3.041 RESID 22 (F): CB 41.010 41.010 40.349 0.661 RESID 22 (F): H 9.132 9.132 8.720 0.412 RESID 23 (H): N 123.679 123.679 119.656 4.023 RESID 23 (H): H 9.025 9.025 9.121 -0.096 RESID 25 (P): C 175.882 175.882 175.828 0.054 RESID 26 (L): N 117.460 117.460 118.003 -0.543 RESID 26 (L): HA 4.524 4.524 4.518 0.006 RESID 26 (L): C 174.366 174.366 175.142 -0.776 RESID 26 (L): CA 53.718 53.718 53.438 0.280 RESID 26 (L): CB 44.651 44.651 45.945 -1.294 RESID 26 (L): H 6.785 6.785 7.469 -0.684 RESID 27 (I): N 116.195 116.195 120.076 -3.881 RESID 27 (I): HA 3.887 3.887 4.292 -0.405 RESID 27 (I): C 175.349 175.349 174.757 0.592 RESID 27 (I): CA 60.413 60.413 60.914 -0.501 RESID 27 (I): CB 40.147 40.147 39.214 0.933 RESID 27 (I): H 7.404 7.404 8.174 -0.770 RESID 28 (Y): N 124.078 124.078 124.489 -0.411 RESID 28 (Y): HA 4.609 4.609 4.918 -0.309 RESID 28 (Y): C 176.170 176.170 174.900 1.270 RESID 28 (Y): CA 56.903 56.903 56.112 0.791 RESID 28 (Y): CB 42.572 42.572 41.676 0.896 RESID 28 (Y): H 8.608 8.608 8.213 0.395 RESID 29 (E): N 121.988 121.988 122.427 -0.439 RESID 29 (E): HA 4.495 4.495 4.469 0.026 RESID 29 (E): C 176.429 176.429 175.253 1.176 RESID 29 (E): CA 57.703 57.703 56.737 0.966 RESID 29 (E): CB 29.381 29.381 30.998 -1.617 RESID 29 (E): H 8.779 8.779 8.959 -0.180 RESID 30 (A): N 128.879 128.879 127.003 1.876 RESID 30 (A): HA 4.888 4.888 4.732 0.156 RESID 30 (A): C 176.037 176.037 174.907 1.130 RESID 30 (A): CA 51.500 51.500 51.076 0.424 RESID 30 (A): CB 24.469 24.469 23.061 1.408 RESID 30 (A): H 9.039 9.039 8.456 0.583 RESID 31 (K): N 121.450 121.450 119.041 2.409 RESID 31 (K): HA 5.108 5.108 4.713 0.395 RESID 31 (K): C 175.578 175.578 174.572 1.006 RESID 31 (K): CA 54.700 54.700 55.448 -0.748 RESID 31 (K): CB 36.978 36.978 37.137 -0.159 RESID 31 (K): H 8.654 8.654 7.739 0.915 RESID 32 (V): N 124.316 124.316 124.867 -0.551 RESID 32 (V): HA 3.807 3.807 4.452 -0.645 RESID 32 (V): C 177.221 177.221 175.895 1.326 RESID 32 (V): CA 63.257 63.257 62.932 0.325 RESID 32 (V): CB 32.335 32.335 31.457 0.878 RESID 32 (V): H 8.133 8.133 8.394 -0.261 RESID 33 (L): N 128.950 128.950 130.579 -1.629 RESID 33 (L): HA 4.553 4.553 4.465 0.088 RESID 33 (L): C 177.928 177.928 176.540 1.388 RESID 33 (L): CA 55.903 55.903 56.100 -0.197 RESID 33 (L): CB 43.621 43.621 43.166 0.455 RESID 33 (L): H 9.819 9.819 8.648 1.171 RESID 34 (K): N 115.715 115.715 116.508 -0.793 RESID 34 (K): HA 4.841 4.841 4.586 0.255 RESID 34 (K): C 175.536 175.536 174.343 1.193 RESID 34 (K): CA 55.223 55.223 55.564 -0.341 RESID 34 (K): CB 37.335 37.335 36.365 0.970 RESID 34 (K): H 7.568 7.568 7.619 -0.051 RESID 35 (T): N 117.005 117.005 116.266 0.739 RESID 35 (T): HA 5.080 5.080 4.626 0.454 RESID 35 (T): C 174.281 174.281 173.043 1.238 RESID 35 (T): CA 62.383 62.383 60.727 1.656 RESID 35 (T): CB 71.987 71.987 70.370 1.617 RESID 35 (T): H 9.155 9.155 8.397 0.758 RESID 36 (K): N 125.603 125.603 127.185 -1.582 RESID 36 (K): HA 4.907 4.907 4.821 0.086 RESID 36 (K): CA 53.862 53.862 52.122 1.740 RESID 36 (K): CB 34.022 34.022 33.382 0.640 RESID 36 (K): H 8.846 8.846 8.385 0.461 RESID 37 (P): HA 4.416 4.416 4.556 -0.140 RESID 37 (P): C 176.509 176.509 176.734 -0.225 RESID 37 (P): CA 64.125 64.125 63.300 0.825 RESID 37 (P): CB 32.454 32.454 31.449 1.005 RESID 38 (D): N 115.739 115.739 117.723 -1.984 RESID 38 (D): HA 4.567 4.567 4.558 0.009 RESID 38 (D): C 176.196 176.196 175.188 1.008 RESID 38 (D): CA 53.325 53.325 54.583 -1.258 RESID 38 (D): CB 40.048 40.048 40.758 -0.710 RESID 38 (D): H 8.551 8.551 8.170 0.381 RESID 39 (A): N 124.181 124.181 120.383 3.798 RESID 39 (A): HA 4.316 4.316 4.515 -0.199 RESID 39 (A): C 176.207 176.207 175.007 1.200 RESID 39 (A): CA 51.618 51.618 51.827 -0.209 RESID 39 (A): CB 20.921 20.921 21.173 -0.252 RESID 39 (A): H 7.046 7.046 7.264 -0.218 RESID 40 (T): N 113.038 113.038 112.595 0.443 RESID 40 (T): HA 4.482 4.482 4.791 -0.309 RESID 40 (T): CA 58.212 58.212 59.684 -1.472 RESID 40 (T): CB 71.279 71.279 69.379 1.900 RESID 40 (T): H 8.078 8.078 8.064 0.014 RESID 41 (P): HA 4.022 4.022 4.713 -0.691 RESID 41 (P): C 174.649 174.649 175.278 -0.629 RESID 41 (P): CA 63.246 63.246 62.758 0.488 RESID 41 (P): CB 35.350 35.350 33.417 1.933 RESID 42 (V): N 120.912 120.912 117.198 3.714 RESID 42 (V): HA 3.523 3.523 4.313 -0.790 RESID 42 (V): C 175.393 175.393 173.637 1.756 RESID 42 (V): CA 64.893 64.893 60.285 4.608 RESID 42 (V): CB 32.376 32.376 33.492 -1.115 RESID 42 (V): H 8.174 8.174 8.173 0.001 RESID 43 (E): N 120.415 120.415 119.231 1.184 RESID 43 (E): HA 5.393 5.393 4.794 0.599 RESID 43 (E): C 175.079 175.079 174.480 0.599 RESID 43 (E): CA 53.700 53.700 55.019 -1.319 RESID 43 (E): CB 35.141 35.141 31.671 3.470 RESID 43 (E): H 6.519 6.519 8.381 -1.862 RESID 44 (Y): N 118.015 118.015 116.838 1.177 RESID 44 (Y): HA 5.269 5.269 4.888 0.381 RESID 44 (Y): C 174.125 174.125 174.549 -0.424 RESID 44 (Y): CA 56.891 56.891 57.026 -0.136 RESID 44 (Y): CB 42.521 42.521 42.773 -0.252 RESID 44 (Y): H 9.280 9.280 8.510 0.770 RESID 45 (Y): N 129.018 129.018 123.905 5.113 RESID 45 (Y): HA 4.232 4.232 4.275 -0.043 RESID 45 (Y): C 174.497 174.497 173.572 0.925 RESID 45 (Y): CA 56.737 56.737 58.346 -1.609 RESID 45 (Y): CB 37.391 37.391 38.581 -1.190 RESID 45 (Y): H 8.957 8.957 8.893 0.064 RESID 46 (I): N 129.061 129.061 126.019 3.042 RESID 46 (I): HA 4.426 4.426 5.061 -0.635 RESID 46 (I): C 174.481 174.481 173.737 0.744 RESID 46 (I): CA 57.489 57.489 59.739 -2.250 RESID 46 (I): CB 39.811 39.811 42.092 -2.281 RESID 46 (I): H 8.515 8.515 7.525 0.990 RESID 47 (H): N 118.453 118.453 119.145 -0.692 RESID 47 (H): HA 4.875 4.875 4.823 0.052 RESID 47 (H): C 174.839 174.839 173.819 1.020 RESID 47 (H): CA 53.359 53.359 53.749 -0.390 RESID 47 (H): CB 31.391 31.391 32.522 -1.131 RESID 47 (H): H 7.801 7.801 8.144 -0.343 RESID 48 (Y): N 128.932 128.932 121.803 7.129 RESID 48 (Y): HA 3.771 3.771 4.384 -0.613 RESID 48 (Y): C 175.615 175.615 176.337 -0.722 RESID 48 (Y): CB 37.032 37.032 38.012 -0.980 RESID 48 (Y): H 7.993 7.993 8.487 -0.494 RESID 49 (A): N 125.452 125.452 125.631 -0.179 RESID 49 (A): HA 3.938 3.938 4.083 -0.145 RESID 49 (A): CA 53.492 53.492 53.403 0.089 RESID 49 (A): CB 18.151 18.151 18.976 -0.825 RESID 49 (A): H 7.840 7.840 8.038 -0.198 RESID 50 (G): C 175.101 175.101 173.137 1.964 RESID 50 (G): CA 45.555 45.555 44.865 0.690 RESID 51 (W): N 122.122 122.122 119.125 2.997 RESID 51 (W): HA 4.961 4.961 4.907 0.054 RESID 51 (W): CA 55.104 55.104 55.220 -0.116 RESID 51 (W): CB 31.027 31.027 30.912 0.115 RESID 51 (W): H 8.068 8.068 7.643 0.425 RESID 53 (K): HA 4.539 4.539 4.317 0.222 RESID 53 (K): C 178.251 178.251 177.140 1.111 RESID 53 (K): CA 58.133 58.133 57.708 0.425 RESID 53 (K): CB 32.157 32.157 32.312 -0.154 RESID 54 (N): N 117.944 117.944 118.688 -0.744 RESID 54 (N): HA 4.358 4.358 4.625 -0.267 RESID 54 (N): C 176.241 176.241 175.990 0.251 RESID 54 (N): CA 55.481 55.481 55.361 0.120 RESID 54 (N): CB 37.232 37.232 37.420 -0.188 RESID 54 (N): H 8.436 8.436 8.750 -0.314 RESID 55 (W): N 118.384 118.384 119.088 -0.704 RESID 55 (W): HA 4.736 4.736 4.479 0.257 RESID 55 (W): C 175.692 175.692 175.653 0.039 RESID 55 (W): CB 30.204 30.204 29.517 0.687 RESID 55 (W): H 7.625 7.625 7.902 -0.277 RESID 56 (D): N 121.933 121.933 117.531 4.402 RESID 56 (D): HA 4.857 4.857 3.630 1.227 RESID 56 (D): C 177.566 177.566 175.014 2.552 RESID 56 (D): CA 55.569 55.569 54.566 1.003 RESID 56 (D): CB 38.446 38.446 38.858 -0.412 RESID 56 (D): H 7.554 7.554 7.907 -0.353 RESID 57 (E): N 117.357 117.357 120.438 -3.081 RESID 57 (E): HA 4.833 4.833 4.380 0.453 RESID 57 (E): C 175.303 175.303 175.904 -0.601 RESID 57 (E): CA 54.857 54.857 55.018 -0.161 RESID 57 (E): H 7.735 7.735 7.672 0.063 RESID 58 (W): N 122.189 122.189 127.565 -5.376 RESID 58 (W): HA 5.326 5.326 5.014 0.312 RESID 58 (W): C 177.910 177.910 176.674 1.236 RESID 58 (W): CA 57.439 57.439 56.914 0.525 RESID 58 (W): CB 29.712 29.712 29.948 -0.236 RESID 58 (W): H 8.842 8.842 8.219 0.623 RESID 59 (V): N 122.442 122.442 120.617 1.825 RESID 59 (V): HA 4.952 4.952 4.715 0.237 RESID 59 (V): CA 58.253 58.253 58.133 0.120 RESID 59 (V): CB 34.931 34.931 33.916 1.015 RESID 59 (V): H 10.069 10.069 8.565 1.504 RESID 60 (P): HA 5.031 5.031 5.173 -0.142 RESID 60 (P): C 179.375 179.375 178.251 1.124 RESID 60 (P): CA 62.170 62.170 62.027 0.143 RESID 60 (P): CB 32.840 32.840 32.940 -0.099 RESID 61 (E): N 118.470 118.470 121.362 -2.892 RESID 61 (E): HA 4.052 4.052 3.464 0.588 RESID 61 (E): C 176.610 176.610 177.895 -1.285 RESID 61 (E): CA 60.602 60.602 59.391 1.211 RESID 61 (E): H 8.645 8.645 8.911 -0.266 RESID 62 (N): N 109.601 109.601 118.304 -8.703 RESID 62 (N): HA 4.685 4.685 4.535 0.150 RESID 62 (N): C 177.270 177.270 176.567 0.703 RESID 62 (N): CA 55.397 55.397 55.615 -0.219 RESID 62 (N): CB 37.334 37.334 38.123 -0.789 RESID 62 (N): H 8.065 8.065 8.370 -0.305 RESID 63 (R): N 119.388 119.388 117.808 1.580 RESID 63 (R): HA 4.458 4.458 4.216 0.242 RESID 63 (R): C 173.722 173.722 174.948 -1.226 RESID 63 (R): CA 56.806 56.806 56.188 0.618 RESID 63 (R): CB 31.747 31.747 30.759 0.988 RESID 63 (R): H 8.186 8.186 7.706 0.480 RESID 64 (V): N 120.468 120.468 118.809 1.659 RESID 64 (V): HA 4.130 4.130 4.142 -0.012 RESID 64 (V): C 173.923 173.923 175.348 -1.425 RESID 64 (V): CA 62.217 62.217 60.879 1.338 RESID 64 (V): CB 32.316 32.316 31.700 0.616 RESID 64 (V): H 7.736 7.736 7.094 0.642 RESID 65 (L): N 124.312 124.312 128.748 -4.436 RESID 65 (L): HA 4.860 4.860 4.908 -0.048 RESID 65 (L): C 177.123 177.123 175.537 1.586 RESID 65 (L): CA 52.867 52.867 52.730 0.137 RESID 65 (L): CB 45.672 45.672 46.294 -0.622 RESID 65 (L): H 8.858 8.858 8.169 0.689 RESID 66 (K): N 119.103 119.103 125.402 -6.299 RESID 66 (K): HA 4.565 4.565 4.450 0.115 RESID 66 (K): C 177.758 177.758 175.703 2.055 RESID 66 (K): CA 54.712 54.712 57.082 -2.370 RESID 66 (K): CB 33.144 33.144 32.771 0.373 RESID 66 (K): H 8.577 8.577 8.547 0.030 RESID 67 (Y): N 123.006 123.006 124.242 -1.236 RESID 67 (Y): HA 3.988 3.988 4.484 -0.496 RESID 67 (Y): C 174.536 174.536 174.432 0.104 RESID 67 (Y): CA 59.137 59.137 58.831 0.306 RESID 67 (Y): CB 38.155 38.155 38.806 -0.652 RESID 67 (Y): H 8.953 8.953 8.748 0.205 RESID 68 (N): N 124.241 124.241 125.961 -1.720 RESID 68 (N): HA 4.696 4.696 4.675 0.021 RESID 68 (N): C 175.073 175.073 174.374 0.699 RESID 68 (N): CA 51.472 51.472 51.884 -0.412 RESID 68 (N): CB 39.089 39.089 40.702 -1.613 RESID 68 (N): H 7.058 7.058 7.856 -0.798 RESID 69 (D): N 118.358 118.358 122.151 -3.793 RESID 69 (D): HA 4.202 4.202 4.160 0.042 RESID 69 (D): C 179.011 179.011 176.828 2.183 RESID 69 (D): CA 57.880 57.880 57.218 0.662 RESID 69 (D): CB 40.773 40.773 40.825 -0.052 RESID 69 (D): H 8.531 8.531 8.818 -0.287 RESID 70 (D): N 119.894 119.894 117.436 2.458 RESID 70 (D): HA 4.308 4.308 4.403 -0.095 RESID 70 (D): C 179.533 179.533 178.619 0.914 RESID 70 (D): CA 57.543 57.543 57.351 0.192 RESID 70 (D): CB 40.329 40.329 40.177 0.152 RESID 70 (D): H 8.169 8.169 8.631 -0.462 RESID 71 (N): N 119.689 119.689 118.956 0.733 RESID 71 (N): HA 4.620 4.620 4.479 0.141 RESID 71 (N): C 178.233 178.233 177.902 0.331 RESID 71 (N): CA 54.994 54.994 55.709 -0.715 RESID 71 (N): CB 38.119 38.119 38.508 -0.389 RESID 71 (N): H 8.651 8.651 7.843 0.808 RESID 72 (V): N 123.638 123.638 120.227 3.411 RESID 72 (V): HA 3.352 3.352 3.585 -0.233 RESID 72 (V): C 179.176 179.176 177.244 1.932 RESID 72 (V): CA 67.294 67.294 66.471 0.823 RESID 72 (V): CB 31.643 31.643 30.953 0.690 RESID 72 (V): H 8.263 8.263 8.222 0.041 RESID 73 (K): N 121.004 121.004 120.409 0.595 RESID 73 (K): HA 4.047 4.047 3.852 0.195 RESID 73 (K): C 179.704 179.704 178.815 0.889 RESID 73 (K): CA 59.880 59.880 59.994 -0.114 RESID 73 (K): CB 31.849 31.849 32.243 -0.394 RESID 73 (K): H 7.765 7.765 7.892 -0.127 RESID 74 (R): N 119.703 119.703 117.622 2.081 RESID 74 (R): HA 4.080 4.080 4.011 0.069 RESID 74 (R): C 178.575 178.575 178.568 0.007 RESID 74 (R): CA 58.979 58.979 59.736 -0.757 RESID 74 (R): CB 30.186 30.186 30.001 0.185 RESID 74 (R): H 7.674 7.674 7.790 -0.116 RESID 75 (R): N 119.121 119.121 119.966 -0.845 RESID 75 (R): HA 3.733 3.733 3.941 -0.208 RESID 75 (R): C 178.981 178.981 178.448 0.533 RESID 75 (R): CA 59.682 59.682 59.718 -0.036 RESID 75 (R): CB 29.527 29.527 29.782 -0.255 RESID 75 (R): H 7.940 7.940 7.615 0.325 RESID 76 (Q): N 118.873 118.873 118.227 0.646 RESID 76 (Q): HA 4.025 4.025 4.036 -0.011 RESID 76 (Q): C 179.079 179.079 178.639 0.440 RESID 76 (Q): CA 58.707 58.707 58.680 0.027 RESID 76 (Q): CB 28.602 28.602 28.127 0.475 RESID 76 (Q): H 8.017 8.017 8.109 -0.092 RESID 77 (E): N 120.708 120.708 121.078 -0.370 RESID 77 (E): C 179.953 179.953 179.217 0.736 RESID 77 (E): CA 59.043 59.043 59.495 -0.452 RESID 77 (E): CB 29.592 29.592 29.522 0.070 RESID 77 (E): H 8.316 8.316 8.200 0.116 RESID 78 (L): N 120.223 120.223 119.884 0.339 RESID 78 (L): HA 4.106 4.106 3.952 0.154 RESID 78 (L): C 179.669 179.669 178.924 0.745 RESID 78 (L): CA 57.698 57.698 57.773 -0.074 RESID 78 (L): CB 42.123 42.123 41.575 0.548 RESID 78 (L): H 8.208 8.208 8.387 -0.179 RESID 79 (A): N 120.746 120.746 121.893 -1.147 RESID 79 (A): HA 4.060 4.060 3.914 0.146 RESID 79 (A): C 180.416 180.416 179.608 0.808 RESID 79 (A): CA 54.592 54.592 55.141 -0.549 RESID 79 (A): CB 18.039 18.039 18.316 -0.277 RESID 79 (A): H 7.799 7.799 8.444 -0.645 RESID 80 (R): N 117.793 117.793 117.998 -0.205 RESID 80 (R): HA 4.191 4.191 3.971 0.220 RESID 80 (R): C 179.041 179.041 178.877 0.164 RESID 80 (R): CA 58.248 58.248 58.880 -0.632 RESID 80 (R): CB 30.299 30.299 30.228 0.071 RESID 80 (R): H 7.735 7.735 8.173 -0.438 RESID 81 (Q): N 118.900 118.900 119.496 -0.596 RESID 81 (Q): HA 4.218 4.218 4.097 0.121 RESID 81 (Q): C 177.856 177.856 178.320 -0.464 RESID 81 (Q): CA 57.577 57.577 58.372 -0.795 RESID 81 (Q): CB 28.999 28.999 28.312 0.687 RESID 81 (Q): H 8.019 8.019 8.213 -0.194 RESID 82 (C): N 116.462 116.462 115.636 0.826 RESID 82 (C): HA 4.548 4.548 4.205 0.343 RESID 82 (C): C 175.656 175.656 174.754 0.902 RESID 82 (C): CA 59.732 59.732 60.700 -0.968 RESID 82 (C): CB 28.195 28.195 27.668 0.527 RESID 82 (C): H 8.059 8.059 8.097 -0.038 RESID 83 (G): N 109.160 109.160 107.446 1.714 RESID 83 (G): H 8.000 8.000 7.177 0.823 N HA C CA CB H RESID 3 (Y): -1.143 0.110 -0.044 -0.095 0.356 0.315 RESID 4 (S): -2.506 -0.033 0.505 0.123 0.120 -0.199 RESID 5 (T): -2.510 0.121 0.487 -1.188 0.700 -0.211 RESID 6 (G): -3.078 ----- -0.565 -0.494 ----- -0.185 RESID 7 (T): -3.501 0.111 0.500 -2.457 0.879 -0.362 RESID 8 (D): 0.598 -0.068 0.858 0.046 -0.238 0.200 RESID 9 (A): -1.760 0.062 0.366 0.138 -0.261 -0.109 RESID 10 (N): -1.152 0.219 0.239 -1.436 0.601 -0.353 RESID 11 (T): 1.515 0.186 0.572 -0.983 0.554 -0.067 RESID 12 (L): 0.981 -0.545 1.268 2.270 0.646 -0.086 RESID 13 (F): -3.427 0.004 0.763 -1.190 -2.037 0.068 RESID 14 (V): -2.731 0.169 0.703 -0.425 0.738 -0.466 RESID 15 (D): -0.071 -0.595 1.018 1.690 -0.778 -0.384 RESID 16 (G): 0.985 ----- 0.428 0.113 ----- 0.186 RESID 17 (E): 2.390 -0.323 1.110 1.921 0.042 0.575 RESID 18 (R): 2.238 0.349 0.471 -0.085 -0.217 -0.067 RESID 19 (V): 1.679 0.088 0.843 0.042 0.298 0.626 RESID 20 (L): 0.632 -0.108 -0.340 -0.221 -1.438 0.522 RESID 21 (C): 0.562 0.381 0.307 -0.366 1.408 0.523 RESID 22 (F): 4.504 0.035 3.001 3.041 0.661 0.412 RESID 23 (H): 4.023 ----- ----- ----- ----- -0.096 RESID 25 (P): ----- ----- 0.054 ----- ----- ----- RESID 26 (L): -0.543 0.006 -0.776 0.280 -1.294 -0.684 RESID 27 (I): -3.881 -0.405 0.592 -0.501 0.933 -0.770 RESID 28 (Y): -0.411 -0.309 1.270 0.791 0.896 0.395 RESID 29 (E): -0.439 0.026 1.176 0.966 -1.617 -0.180 RESID 30 (A): 1.876 0.156 1.130 0.424 1.408 0.583 RESID 31 (K): 2.409 0.395 1.006 -0.748 -0.159 0.915 RESID 32 (V): -0.551 -0.645 1.326 0.325 0.878 -0.261 RESID 33 (L): -1.629 0.088 1.388 -0.197 0.455 1.171 RESID 34 (K): -0.793 0.255 1.193 -0.341 0.970 -0.051 RESID 35 (T): 0.739 0.454 1.238 1.656 1.617 0.758 RESID 36 (K): -1.582 0.086 ----- 1.740 0.640 0.461 RESID 37 (P): ----- -0.140 -0.225 0.825 1.005 ----- RESID 38 (D): -1.984 0.009 1.008 -1.258 -0.710 0.381 RESID 39 (A): 3.798 -0.199 1.200 -0.209 -0.252 -0.218 RESID 40 (T): 0.443 -0.309 ----- -1.472 1.900 0.014 RESID 41 (P): ----- -0.691 -0.629 0.488 1.933 ----- RESID 42 (V): 3.714 -0.790 1.756 4.608 -1.115 0.001 RESID 43 (E): 1.184 0.599 0.599 -1.319 3.470 -1.862 RESID 44 (Y): 1.177 0.381 -0.424 -0.136 -0.252 0.770 RESID 45 (Y): 5.113 -0.043 0.925 -1.609 -1.190 0.064 RESID 46 (I): 3.042 -0.635 0.744 -2.250 -2.281 0.990 RESID 47 (H): -0.692 0.052 1.020 -0.390 -1.131 -0.343 RESID 48 (Y): 7.129 -0.613 -0.722 ----- -0.980 -0.494 RESID 49 (A): -0.179 -0.145 ----- 0.089 -0.825 -0.198 RESID 50 (G): ----- ----- 1.964 0.690 ----- ----- RESID 51 (W): 2.997 0.054 ----- -0.116 0.115 0.425 RESID 53 (K): ----- 0.222 1.111 0.425 -0.154 ----- RESID 54 (N): -0.744 -0.267 0.251 0.120 -0.188 -0.314 RESID 55 (W): -0.704 0.257 0.039 ----- 0.687 -0.277 RESID 56 (D): 4.402 1.227 2.552 1.003 -0.412 -0.353 RESID 57 (E): -3.081 0.453 -0.601 -0.161 ----- 0.063 RESID 58 (W): -5.376 0.312 1.236 0.525 -0.236 0.623 RESID 59 (V): 1.825 0.237 ----- 0.120 1.015 1.504 RESID 60 (P): ----- -0.142 1.124 0.143 -0.099 ----- RESID 61 (E): -2.892 0.588 -1.285 1.211 ----- -0.266 RESID 62 (N): -8.703 0.150 0.703 -0.219 -0.789 -0.305 RESID 63 (R): 1.580 0.242 -1.226 0.618 0.988 0.480 RESID 64 (V): 1.659 -0.012 -1.425 1.338 0.616 0.642 RESID 65 (L): -4.436 -0.048 1.586 0.137 -0.622 0.689 RESID 66 (K): -6.299 0.115 2.055 -2.370 0.373 0.030 RESID 67 (Y): -1.236 -0.496 0.104 0.306 -0.652 0.205 RESID 68 (N): -1.720 0.021 0.699 -0.412 -1.613 -0.798 RESID 69 (D): -3.793 0.042 2.183 0.662 -0.052 -0.287 RESID 70 (D): 2.458 -0.095 0.914 0.192 0.152 -0.462 RESID 71 (N): 0.733 0.141 0.331 -0.715 -0.389 0.808 RESID 72 (V): 3.411 -0.233 1.932 0.823 0.690 0.041 RESID 73 (K): 0.595 0.195 0.889 -0.114 -0.394 -0.127 RESID 74 (R): 2.081 0.069 0.007 -0.757 0.185 -0.116 RESID 75 (R): -0.845 -0.208 0.533 -0.036 -0.255 0.325 RESID 76 (Q): 0.646 -0.011 0.440 0.027 0.475 -0.092 RESID 77 (E): -0.370 ----- 0.736 -0.452 0.070 0.116 RESID 78 (L): 0.339 0.154 0.745 -0.074 0.548 -0.179 RESID 79 (A): -1.147 0.146 0.808 -0.549 -0.277 -0.645 RESID 80 (R): -0.205 0.220 0.164 -0.632 0.071 -0.438 RESID 81 (Q): -0.596 0.121 -0.464 -0.795 0.687 -0.194 RESID 82 (C): 0.826 0.343 0.902 -0.968 0.527 -0.038 RESID 83 (G): 1.714 ----- ----- ----- ----- 0.823 DATA CS_STAT_INFO N RMS: 2.712 ppm Count: 74 Average Difference: -0.028 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 77 Average Difference: -0.040 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 73 Average Difference: -0.656 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 75 Average Difference: -0.033 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 72 Average Difference: -0.114 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 74 Average Difference: -0.057 +/- 0.524 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 120.794 -0.669 RESID 2 (N): C 175.418 175.418 175.939 -0.521 RESID 2 (N): CA 53.057 53.057 52.983 0.075 RESID 2 (N): CB 38.892 38.892 39.103 -0.211 RESID 2 (N): H 8.437 8.437 8.280 0.157 RESID 3 (Y): N 120.873 120.873 122.085 -1.212 RESID 3 (Y): HA 4.584 4.584 4.359 0.225 RESID 3 (Y): C 176.500 176.500 176.115 0.385 RESID 3 (Y): CA 58.017 58.017 59.596 -1.579 RESID 3 (Y): CB 38.877 38.877 38.776 0.101 RESID 3 (Y): H 8.139 8.139 8.660 -0.521 RESID 4 (S): N 117.320 117.320 110.374 6.946 RESID 4 (S): HA 4.515 4.515 4.795 -0.280 RESID 4 (S): C 175.362 175.362 174.301 1.061 RESID 4 (S): CA 58.305 58.305 57.756 0.549 RESID 4 (S): CB 64.126 64.126 65.047 -0.921 RESID 4 (S): H 8.298 8.298 7.614 0.684 RESID 5 (T): N 115.184 115.184 113.244 1.940 RESID 5 (T): HA 4.379 4.379 4.250 0.129 RESID 5 (T): C 175.905 175.905 175.641 0.264 RESID 5 (T): CA 62.094 62.094 62.961 -0.867 RESID 5 (T): CB 69.904 69.904 69.081 0.823 RESID 5 (T): H 8.213 8.213 8.251 -0.038 RESID 6 (G): N 111.050 111.050 110.884 0.166 RESID 6 (G): C 175.087 175.087 174.215 0.872 RESID 6 (G): CA 45.467 45.467 44.698 0.769 RESID 6 (G): H 8.410 8.410 8.027 0.383 RESID 7 (T): N 113.255 113.255 116.659 -3.404 RESID 7 (T): HA 4.312 4.312 4.259 0.053 RESID 7 (T): C 174.990 174.990 175.328 -0.338 RESID 7 (T): CA 61.878 61.878 62.392 -0.514 RESID 7 (T): CB 69.940 69.940 70.465 -0.525 RESID 7 (T): H 8.080 8.080 7.679 0.401 RESID 8 (D): N 122.616 122.616 126.738 -4.122 RESID 8 (D): HA 4.599 4.599 4.456 0.143 RESID 8 (D): C 176.378 176.378 176.062 0.316 RESID 8 (D): CA 54.525 54.525 55.204 -0.679 RESID 8 (D): CB 41.231 41.231 41.131 0.100 RESID 8 (D): H 8.369 8.369 8.734 -0.365 RESID 9 (A): N 123.931 123.931 122.755 1.176 RESID 9 (A): HA 4.331 4.331 4.220 0.111 RESID 9 (A): C 177.962 177.962 177.555 0.407 RESID 9 (A): CA 52.445 52.445 52.684 -0.239 RESID 9 (A): CB 19.659 19.659 18.657 1.002 RESID 9 (A): H 8.185 8.185 7.388 0.797 RESID 10 (N): N 118.378 118.378 121.467 -3.089 RESID 10 (N): HA 4.781 4.781 4.509 0.272 RESID 10 (N): C 175.933 175.933 175.634 0.299 RESID 10 (N): CA 53.350 53.350 54.785 -1.435 RESID 10 (N): CB 39.109 39.109 38.526 0.583 RESID 10 (N): H 8.487 8.487 8.549 -0.062 RESID 11 (T): N 110.937 110.937 108.938 1.999 RESID 11 (T): HA 4.583 4.583 4.339 0.244 RESID 11 (T): C 175.234 175.234 175.105 0.129 RESID 11 (T): CA 60.530 60.530 61.920 -1.390 RESID 11 (T): CB 70.412 70.412 69.862 0.550 RESID 11 (T): H 7.678 7.678 7.506 0.172 RESID 12 (L): N 122.990 122.990 122.453 0.537 RESID 12 (L): HA 3.831 3.831 4.300 -0.469 RESID 12 (L): C 177.132 177.132 175.725 1.407 RESID 12 (L): CA 57.409 57.409 55.228 2.180 RESID 12 (L): CB 42.609 42.609 41.923 0.686 RESID 12 (L): H 8.671 8.671 8.945 -0.274 RESID 13 (F): N 114.740 114.740 118.451 -3.711 RESID 13 (F): HA 5.100 5.100 4.727 0.373 RESID 13 (F): C 175.366 175.366 174.417 0.949 RESID 13 (F): CA 55.102 55.102 56.853 -1.751 RESID 13 (F): CB 40.461 40.461 41.637 -1.176 RESID 13 (F): H 7.488 7.488 7.774 -0.286 RESID 14 (V): N 113.431 113.431 115.507 -2.076 RESID 14 (V): HA 4.910 4.910 4.561 0.349 RESID 14 (V): C 175.633 175.633 174.959 0.674 RESID 14 (V): CA 58.834 58.834 59.583 -0.749 RESID 14 (V): CB 35.939 35.939 35.156 0.783 RESID 14 (V): H 8.372 8.372 8.311 0.061 RESID 15 (D): N 120.209 120.209 122.876 -2.667 RESID 15 (D): HA 3.941 3.941 4.331 -0.390 RESID 15 (D): C 178.375 178.375 177.463 0.912 RESID 15 (D): CA 56.493 56.493 55.379 1.114 RESID 15 (D): CB 39.856 39.856 41.274 -1.418 RESID 15 (D): H 8.068 8.068 8.669 -0.601 RESID 16 (G): N 112.740 112.740 114.984 -2.244 RESID 16 (G): C 174.478 174.478 174.207 0.271 RESID 16 (G): CA 45.060 45.060 44.952 0.108 RESID 16 (G): H 9.158 9.158 8.781 0.377 RESID 17 (E): N 124.150 124.150 121.840 2.310 RESID 17 (E): HA 3.995 3.995 4.282 -0.287 RESID 17 (E): C 176.445 176.445 175.460 0.985 RESID 17 (E): CA 57.773 57.773 55.726 2.047 RESID 17 (E): CB 31.378 31.378 31.047 0.331 RESID 17 (E): H 8.234 8.234 7.601 0.633 RESID 18 (R): N 127.394 127.394 125.899 1.495 RESID 18 (R): HA 4.648 4.648 4.357 0.291 RESID 18 (R): C 175.783 175.783 175.179 0.604 RESID 18 (R): CA 56.400 56.400 55.992 0.408 RESID 18 (R): CB 30.190 30.190 30.775 -0.585 RESID 18 (R): H 8.447 8.447 8.454 -0.007 RESID 19 (V): N 120.632 120.632 118.624 2.008 RESID 19 (V): HA 4.889 4.889 4.727 0.162 RESID 19 (V): C 174.662 174.662 173.610 1.052 RESID 19 (V): CA 59.728 59.728 59.234 0.494 RESID 19 (V): CB 35.761 35.761 35.451 0.310 RESID 19 (V): H 8.633 8.633 7.964 0.669 RESID 20 (L): N 119.290 119.290 118.744 0.546 RESID 20 (L): HA 5.016 5.016 5.026 -0.010 RESID 20 (L): C 175.847 175.847 175.791 0.056 RESID 20 (L): CA 53.232 53.232 53.429 -0.197 RESID 20 (L): CB 43.781 43.781 44.495 -0.714 RESID 20 (L): H 8.417 8.417 8.007 0.410 RESID 21 (C): N 121.012 121.012 121.868 -0.856 RESID 21 (C): HA 5.329 5.329 4.859 0.470 RESID 21 (C): C 175.318 175.318 173.949 1.369 RESID 21 (C): CA 57.557 57.557 57.083 0.474 RESID 21 (C): CB 30.411 30.411 28.962 1.449 RESID 21 (C): H 9.277 9.277 8.782 0.495 RESID 22 (F): N 128.509 128.509 126.579 1.930 RESID 22 (F): HA 5.062 5.062 5.026 0.036 RESID 22 (F): C 178.020 178.020 174.231 3.789 RESID 22 (F): CA 59.627 59.627 56.539 3.088 RESID 22 (F): CB 41.010 41.010 40.380 0.630 RESID 22 (F): H 9.132 9.132 8.472 0.660 RESID 23 (H): N 123.679 123.679 119.425 4.254 RESID 23 (H): H 9.025 9.025 9.174 -0.149 RESID 25 (P): C 175.882 175.882 175.625 0.257 RESID 26 (L): N 117.460 117.460 118.543 -1.083 RESID 26 (L): HA 4.524 4.524 4.593 -0.069 RESID 26 (L): C 174.366 174.366 174.695 -0.329 RESID 26 (L): CA 53.718 53.718 53.864 -0.145 RESID 26 (L): CB 44.651 44.651 45.278 -0.627 RESID 26 (L): H 6.785 6.785 7.495 -0.710 RESID 27 (I): N 116.195 116.195 123.005 -6.810 RESID 27 (I): HA 3.887 3.887 4.248 -0.361 RESID 27 (I): C 175.349 175.349 174.646 0.703 RESID 27 (I): CA 60.413 60.413 61.686 -1.273 RESID 27 (I): CB 40.147 40.147 38.754 1.393 RESID 27 (I): H 7.404 7.404 8.136 -0.732 RESID 28 (Y): N 124.078 124.078 124.022 0.056 RESID 28 (Y): HA 4.609 4.609 4.735 -0.126 RESID 28 (Y): C 176.170 176.170 174.463 1.707 RESID 28 (Y): CA 56.903 56.903 56.198 0.705 RESID 28 (Y): CB 42.572 42.572 42.125 0.447 RESID 28 (Y): H 8.608 8.608 8.187 0.421 RESID 29 (E): N 121.988 121.988 120.789 1.199 RESID 29 (E): HA 4.495 4.495 4.439 0.056 RESID 29 (E): C 176.429 176.429 174.891 1.538 RESID 29 (E): CA 57.703 57.703 56.135 1.568 RESID 29 (E): CB 29.381 29.381 31.034 -1.653 RESID 29 (E): H 8.779 8.779 8.829 -0.050 RESID 30 (A): N 128.879 128.879 126.581 2.298 RESID 30 (A): HA 4.888 4.888 5.226 -0.338 RESID 30 (A): C 176.037 176.037 175.228 0.809 RESID 30 (A): CA 51.500 51.500 50.647 0.853 RESID 30 (A): CB 24.469 24.469 23.265 1.204 RESID 30 (A): H 9.039 9.039 8.525 0.514 RESID 31 (K): N 121.450 121.450 119.098 2.352 RESID 31 (K): HA 5.108 5.108 4.726 0.382 RESID 31 (K): C 175.578 175.578 174.773 0.805 RESID 31 (K): CA 54.700 54.700 55.216 -0.516 RESID 31 (K): CB 36.978 36.978 37.138 -0.160 RESID 31 (K): H 8.654 8.654 8.025 0.629 RESID 32 (V): N 124.316 124.316 124.629 -0.313 RESID 32 (V): HA 3.807 3.807 4.615 -0.808 RESID 32 (V): C 177.221 177.221 175.956 1.265 RESID 32 (V): CA 63.257 63.257 62.434 0.823 RESID 32 (V): CB 32.335 32.335 30.809 1.526 RESID 32 (V): H 8.133 8.133 8.694 -0.561 RESID 33 (L): N 128.950 128.950 130.607 -1.657 RESID 33 (L): HA 4.553 4.553 4.346 0.207 RESID 33 (L): C 177.928 177.928 175.801 2.127 RESID 33 (L): CA 55.903 55.903 55.255 0.648 RESID 33 (L): CB 43.621 43.621 43.312 0.309 RESID 33 (L): H 9.819 9.819 8.643 1.176 RESID 34 (K): N 115.715 115.715 115.975 -0.260 RESID 34 (K): HA 4.841 4.841 4.555 0.286 RESID 34 (K): C 175.536 175.536 174.320 1.216 RESID 34 (K): CA 55.223 55.223 55.678 -0.455 RESID 34 (K): CB 37.335 37.335 35.848 1.487 RESID 34 (K): H 7.568 7.568 7.519 0.049 RESID 35 (T): N 117.005 117.005 114.649 2.356 RESID 35 (T): HA 5.080 5.080 4.569 0.511 RESID 35 (T): C 174.281 174.281 173.655 0.626 RESID 35 (T): CA 62.383 62.383 60.995 1.387 RESID 35 (T): CB 71.987 71.987 71.403 0.584 RESID 35 (T): H 9.155 9.155 8.327 0.828 RESID 36 (K): N 125.603 125.603 124.353 1.250 RESID 36 (K): HA 4.907 4.907 4.704 0.203 RESID 36 (K): CA 53.862 53.862 52.608 1.254 RESID 36 (K): CB 34.022 34.022 33.392 0.630 RESID 36 (K): H 8.846 8.846 8.250 0.596 RESID 37 (P): HA 4.416 4.416 4.557 -0.141 RESID 37 (P): C 176.509 176.509 176.860 -0.351 RESID 37 (P): CA 64.125 64.125 63.344 0.780 RESID 37 (P): CB 32.454 32.454 31.525 0.929 RESID 38 (D): N 115.739 115.739 117.967 -2.228 RESID 38 (D): HA 4.567 4.567 4.483 0.084 RESID 38 (D): C 176.196 176.196 175.269 0.927 RESID 38 (D): CA 53.325 53.325 55.138 -1.813 RESID 38 (D): CB 40.048 40.048 40.790 -0.742 RESID 38 (D): H 8.551 8.551 8.269 0.282 RESID 39 (A): N 124.181 124.181 120.408 3.773 RESID 39 (A): HA 4.316 4.316 4.600 -0.284 RESID 39 (A): C 176.207 176.207 175.061 1.146 RESID 39 (A): CA 51.618 51.618 51.602 0.016 RESID 39 (A): CB 20.921 20.921 21.446 -0.525 RESID 39 (A): H 7.046 7.046 7.276 -0.230 RESID 40 (T): N 113.038 113.038 112.873 0.165 RESID 40 (T): HA 4.482 4.482 4.846 -0.364 RESID 40 (T): CA 58.212 58.212 59.640 -1.428 RESID 40 (T): CB 71.279 71.279 68.997 2.282 RESID 40 (T): H 8.078 8.078 8.085 -0.007 RESID 41 (P): HA 4.022 4.022 4.644 -0.622 RESID 41 (P): C 174.649 174.649 175.420 -0.771 RESID 41 (P): CA 63.246 63.246 62.842 0.404 RESID 41 (P): CB 35.350 35.350 32.454 2.896 RESID 42 (V): N 120.912 120.912 118.718 2.194 RESID 42 (V): HA 3.523 3.523 4.265 -0.742 RESID 42 (V): C 175.393 175.393 174.239 1.154 RESID 42 (V): CA 64.893 64.893 60.369 4.524 RESID 42 (V): CB 32.376 32.376 34.318 -1.942 RESID 42 (V): H 8.174 8.174 8.139 0.035 RESID 43 (E): N 120.415 120.415 119.648 0.767 RESID 43 (E): HA 5.393 5.393 4.551 0.842 RESID 43 (E): C 175.079 175.079 174.311 0.768 RESID 43 (E): CA 53.700 53.700 54.958 -1.258 RESID 43 (E): CB 35.141 35.141 31.297 3.845 RESID 43 (E): H 6.519 6.519 8.409 -1.890 RESID 44 (Y): N 118.015 118.015 116.214 1.801 RESID 44 (Y): HA 5.269 5.269 4.492 0.777 RESID 44 (Y): C 174.125 174.125 174.099 0.026 RESID 44 (Y): CA 56.891 56.891 56.853 0.038 RESID 44 (Y): CB 42.521 42.521 42.429 0.091 RESID 44 (Y): H 9.280 9.280 8.014 1.266 RESID 45 (Y): N 129.018 129.018 122.535 6.483 RESID 45 (Y): HA 4.232 4.232 4.088 0.144 RESID 45 (Y): C 174.497 174.497 173.517 0.980 RESID 45 (Y): CA 56.737 56.737 57.224 -0.487 RESID 45 (Y): CB 37.391 37.391 38.156 -0.765 RESID 45 (Y): H 8.957 8.957 8.420 0.537 RESID 46 (I): N 129.061 129.061 126.034 3.027 RESID 46 (I): HA 4.426 4.426 4.974 -0.548 RESID 46 (I): C 174.481 174.481 174.813 -0.332 RESID 46 (I): CA 57.489 57.489 58.332 -0.843 RESID 46 (I): CB 39.811 39.811 40.605 -0.794 RESID 46 (I): H 8.515 8.515 7.767 0.748 RESID 47 (H): N 118.453 118.453 122.119 -3.666 RESID 47 (H): HA 4.875 4.875 5.048 -0.173 RESID 47 (H): C 174.839 174.839 174.074 0.765 RESID 47 (H): CA 53.359 53.359 54.457 -1.098 RESID 47 (H): CB 31.391 31.391 34.029 -2.638 RESID 47 (H): H 7.801 7.801 8.417 -0.616 RESID 48 (Y): N 128.932 128.932 126.301 2.631 RESID 48 (Y): HA 3.771 3.771 4.485 -0.714 RESID 48 (Y): C 175.615 175.615 174.934 0.681 RESID 48 (Y): CB 37.032 37.032 38.970 -1.938 RESID 48 (Y): H 7.993 7.993 8.971 -0.978 RESID 49 (A): N 125.452 125.452 129.539 -4.087 RESID 49 (A): HA 3.938 3.938 4.256 -0.318 RESID 49 (A): CA 53.492 53.492 53.462 0.030 RESID 49 (A): CB 18.151 18.151 19.251 -1.100 RESID 49 (A): H 7.840 7.840 7.827 0.013 RESID 50 (G): C 175.101 175.101 173.359 1.742 RESID 50 (G): CA 45.555 45.555 44.920 0.635 RESID 51 (W): N 122.122 122.122 119.091 3.031 RESID 51 (W): HA 4.961 4.961 4.763 0.198 RESID 51 (W): CA 55.104 55.104 55.364 -0.260 RESID 51 (W): CB 31.027 31.027 30.344 0.683 RESID 51 (W): H 8.068 8.068 7.486 0.582 RESID 53 (K): HA 4.539 4.539 4.561 -0.022 RESID 53 (K): C 178.251 178.251 177.990 0.261 RESID 53 (K): CA 58.133 58.133 58.111 0.022 RESID 53 (K): CB 32.157 32.157 32.828 -0.671 RESID 54 (N): N 117.944 117.944 118.145 -0.201 RESID 54 (N): HA 4.358 4.358 4.717 -0.359 RESID 54 (N): C 176.241 176.241 176.218 0.023 RESID 54 (N): CA 55.481 55.481 55.377 0.104 RESID 54 (N): CB 37.232 37.232 37.656 -0.424 RESID 54 (N): H 8.436 8.436 8.950 -0.514 RESID 55 (W): N 118.384 118.384 119.479 -1.095 RESID 55 (W): HA 4.736 4.736 4.468 0.268 RESID 55 (W): C 175.692 175.692 175.786 -0.094 RESID 55 (W): CB 30.204 30.204 29.551 0.653 RESID 55 (W): H 7.625 7.625 7.919 -0.294 RESID 56 (D): N 121.933 121.933 117.392 4.541 RESID 56 (D): HA 4.857 4.857 4.258 0.599 RESID 56 (D): C 177.566 177.566 175.518 2.048 RESID 56 (D): CA 55.569 55.569 54.893 0.676 RESID 56 (D): CB 38.446 38.446 39.365 -0.919 RESID 56 (D): H 7.554 7.554 7.939 -0.385 RESID 57 (E): N 117.357 117.357 121.269 -3.912 RESID 57 (E): HA 4.833 4.833 4.360 0.473 RESID 57 (E): C 175.303 175.303 175.594 -0.291 RESID 57 (E): CA 54.857 54.857 55.492 -0.635 RESID 57 (E): H 7.735 7.735 8.040 -0.305 RESID 58 (W): N 122.189 122.189 127.041 -4.852 RESID 58 (W): HA 5.326 5.326 5.033 0.293 RESID 58 (W): C 177.910 177.910 176.552 1.358 RESID 58 (W): CA 57.439 57.439 56.802 0.637 RESID 58 (W): CB 29.712 29.712 29.900 -0.188 RESID 58 (W): H 8.842 8.842 7.858 0.984 RESID 59 (V): N 122.442 122.442 119.245 3.197 RESID 59 (V): HA 4.952 4.952 4.754 0.198 RESID 59 (V): CA 58.253 58.253 58.245 0.008 RESID 59 (V): CB 34.931 34.931 34.871 0.060 RESID 59 (V): H 10.069 10.069 8.038 2.031 RESID 60 (P): HA 5.031 5.031 4.984 0.047 RESID 60 (P): C 179.375 179.375 177.919 1.456 RESID 60 (P): CA 62.170 62.170 62.270 -0.100 RESID 60 (P): CB 32.840 32.840 33.192 -0.352 RESID 61 (E): N 118.470 118.470 121.186 -2.716 RESID 61 (E): HA 4.052 4.052 3.425 0.627 RESID 61 (E): C 176.610 176.610 178.354 -1.744 RESID 61 (E): CA 60.602 60.602 59.408 1.194 RESID 61 (E): H 8.645 8.645 8.848 -0.203 RESID 62 (N): N 109.601 109.601 116.922 -7.321 RESID 62 (N): HA 4.685 4.685 4.523 0.162 RESID 62 (N): C 177.270 177.270 176.854 0.416 RESID 62 (N): CA 55.397 55.397 55.955 -0.558 RESID 62 (N): CB 37.334 37.334 37.915 -0.581 RESID 62 (N): H 8.065 8.065 8.476 -0.411 RESID 63 (R): N 119.388 119.388 119.129 0.259 RESID 63 (R): HA 4.458 4.458 4.311 0.147 RESID 63 (R): C 173.722 173.722 174.851 -1.129 RESID 63 (R): CA 56.806 56.806 56.042 0.764 RESID 63 (R): CB 31.747 31.747 30.724 1.023 RESID 63 (R): H 8.186 8.186 7.719 0.467 RESID 64 (V): N 120.468 120.468 118.827 1.641 RESID 64 (V): HA 4.130 4.130 4.038 0.092 RESID 64 (V): C 173.923 173.923 175.370 -1.447 RESID 64 (V): CA 62.217 62.217 62.160 0.057 RESID 64 (V): CB 32.316 32.316 32.092 0.224 RESID 64 (V): H 7.736 7.736 7.246 0.490 RESID 65 (L): N 124.312 124.312 129.530 -5.218 RESID 65 (L): HA 4.860 4.860 4.904 -0.044 RESID 65 (L): C 177.123 177.123 175.656 1.467 RESID 65 (L): CA 52.867 52.867 52.746 0.121 RESID 65 (L): CB 45.672 45.672 45.954 -0.282 RESID 65 (L): H 8.858 8.858 8.194 0.664 RESID 66 (K): N 119.103 119.103 125.533 -6.430 RESID 66 (K): HA 4.565 4.565 4.488 0.077 RESID 66 (K): C 177.758 177.758 175.646 2.112 RESID 66 (K): CA 54.712 54.712 56.654 -1.942 RESID 66 (K): CB 33.144 33.144 32.895 0.249 RESID 66 (K): H 8.577 8.577 8.473 0.104 RESID 67 (Y): N 123.006 123.006 123.287 -0.281 RESID 67 (Y): HA 3.988 3.988 4.480 -0.492 RESID 67 (Y): C 174.536 174.536 174.373 0.163 RESID 67 (Y): CA 59.137 59.137 58.832 0.305 RESID 67 (Y): CB 38.155 38.155 38.688 -0.533 RESID 67 (Y): H 8.953 8.953 8.631 0.322 RESID 68 (N): N 124.241 124.241 125.413 -1.172 RESID 68 (N): HA 4.696 4.696 4.698 -0.002 RESID 68 (N): C 175.073 175.073 174.274 0.799 RESID 68 (N): CA 51.472 51.472 51.983 -0.510 RESID 68 (N): CB 39.089 39.089 40.747 -1.658 RESID 68 (N): H 7.058 7.058 8.014 -0.956 RESID 69 (D): N 118.358 118.358 122.782 -4.424 RESID 69 (D): HA 4.202 4.202 4.217 -0.015 RESID 69 (D): C 179.011 179.011 177.262 1.749 RESID 69 (D): CA 57.880 57.880 57.432 0.448 RESID 69 (D): CB 40.773 40.773 40.595 0.178 RESID 69 (D): H 8.531 8.531 8.840 -0.309 RESID 70 (D): N 119.894 119.894 118.431 1.463 RESID 70 (D): HA 4.308 4.308 4.333 -0.025 RESID 70 (D): C 179.533 179.533 178.281 1.252 RESID 70 (D): CA 57.543 57.543 56.977 0.566 RESID 70 (D): CB 40.329 40.329 40.264 0.065 RESID 70 (D): H 8.169 8.169 8.859 -0.690 RESID 71 (N): N 119.689 119.689 118.690 0.999 RESID 71 (N): HA 4.620 4.620 4.481 0.139 RESID 71 (N): C 178.233 178.233 177.739 0.494 RESID 71 (N): CA 54.994 54.994 55.670 -0.676 RESID 71 (N): CB 38.119 38.119 38.238 -0.119 RESID 71 (N): H 8.651 8.651 7.551 1.100 RESID 72 (V): N 123.638 123.638 120.641 2.997 RESID 72 (V): HA 3.352 3.352 3.596 -0.244 RESID 72 (V): C 179.176 179.176 177.433 1.743 RESID 72 (V): CA 67.294 67.294 66.444 0.850 RESID 72 (V): CB 31.643 31.643 30.945 0.698 RESID 72 (V): H 8.263 8.263 8.322 -0.059 RESID 73 (K): N 121.004 121.004 120.368 0.636 RESID 73 (K): HA 4.047 4.047 3.879 0.168 RESID 73 (K): C 179.704 179.704 178.881 0.823 RESID 73 (K): CA 59.880 59.880 59.926 -0.046 RESID 73 (K): CB 31.849 31.849 32.198 -0.349 RESID 73 (K): H 7.765 7.765 8.008 -0.243 RESID 74 (R): N 119.703 119.703 117.255 2.448 RESID 74 (R): HA 4.080 4.080 4.031 0.049 RESID 74 (R): C 178.575 178.575 178.487 0.088 RESID 74 (R): CA 58.979 58.979 59.596 -0.617 RESID 74 (R): CB 30.186 30.186 30.030 0.156 RESID 74 (R): H 7.674 7.674 7.888 -0.214 RESID 75 (R): N 119.121 119.121 120.307 -1.186 RESID 75 (R): HA 3.733 3.733 3.995 -0.262 RESID 75 (R): C 178.981 178.981 178.789 0.192 RESID 75 (R): CA 59.682 59.682 59.239 0.444 RESID 75 (R): CB 29.527 29.527 29.704 -0.177 RESID 75 (R): H 7.940 7.940 7.473 0.467 RESID 76 (Q): N 118.873 118.873 117.926 0.947 RESID 76 (Q): HA 4.025 4.025 4.028 -0.003 RESID 76 (Q): C 179.079 179.079 178.477 0.602 RESID 76 (Q): CA 58.707 58.707 58.528 0.179 RESID 76 (Q): CB 28.602 28.602 28.281 0.321 RESID 76 (Q): H 8.017 8.017 8.423 -0.406 RESID 77 (E): N 120.708 120.708 121.191 -0.483 RESID 77 (E): C 179.953 179.953 179.110 0.843 RESID 77 (E): CA 59.043 59.043 59.403 -0.360 RESID 77 (E): CB 29.592 29.592 29.573 0.019 RESID 77 (E): H 8.316 8.316 7.986 0.330 RESID 78 (L): N 120.223 120.223 120.041 0.182 RESID 78 (L): HA 4.106 4.106 3.985 0.121 RESID 78 (L): C 179.669 179.669 179.140 0.529 RESID 78 (L): CA 57.698 57.698 57.994 -0.296 RESID 78 (L): CB 42.123 42.123 41.641 0.482 RESID 78 (L): H 8.208 8.208 8.470 -0.262 RESID 79 (A): N 120.746 120.746 121.774 -1.028 RESID 79 (A): HA 4.060 4.060 4.066 -0.006 RESID 79 (A): C 180.416 180.416 179.682 0.734 RESID 79 (A): CA 54.592 54.592 54.767 -0.175 RESID 79 (A): CB 18.039 18.039 18.384 -0.345 RESID 79 (A): H 7.799 7.799 8.437 -0.638 RESID 80 (R): N 117.793 117.793 118.793 -1.000 RESID 80 (R): HA 4.191 4.191 4.025 0.166 RESID 80 (R): C 179.041 179.041 178.590 0.451 RESID 80 (R): CA 58.248 58.248 58.899 -0.651 RESID 80 (R): CB 30.299 30.299 30.150 0.149 RESID 80 (R): H 7.735 7.735 7.917 -0.182 RESID 81 (Q): N 118.900 118.900 118.757 0.143 RESID 81 (Q): HA 4.218 4.218 4.089 0.129 RESID 81 (Q): C 177.856 177.856 178.445 -0.589 RESID 81 (Q): CA 57.577 57.577 58.435 -0.858 RESID 81 (Q): CB 28.999 28.999 28.887 0.112 RESID 81 (Q): H 8.019 8.019 8.186 -0.167 RESID 82 (C): N 116.462 116.462 114.242 2.220 RESID 82 (C): HA 4.548 4.548 4.271 0.277 RESID 82 (C): C 175.656 175.656 175.618 0.038 RESID 82 (C): CA 59.732 59.732 59.553 0.178 RESID 82 (C): CB 28.195 28.195 28.780 -0.585 RESID 82 (C): H 8.059 8.059 8.117 -0.058 RESID 83 (G): N 109.160 109.160 111.341 -2.181 RESID 83 (G): H 8.000 8.000 7.566 0.434 N HA C CA CB H RESID 3 (Y): -1.212 0.225 0.385 -1.579 0.101 -0.521 RESID 4 (S): 6.946 -0.280 1.061 0.549 -0.921 0.684 RESID 5 (T): 1.940 0.129 0.264 -0.867 0.823 -0.038 RESID 6 (G): 0.166 ----- 0.872 0.769 ----- 0.383 RESID 7 (T): -3.404 0.053 -0.338 -0.514 -0.525 0.401 RESID 8 (D): -4.122 0.143 0.316 -0.679 0.100 -0.365 RESID 9 (A): 1.176 0.111 0.407 -0.239 1.002 0.797 RESID 10 (N): -3.089 0.272 0.299 -1.435 0.583 -0.062 RESID 11 (T): 1.999 0.244 0.129 -1.390 0.550 0.172 RESID 12 (L): 0.537 -0.469 1.407 2.180 0.686 -0.274 RESID 13 (F): -3.711 0.373 0.949 -1.751 -1.176 -0.286 RESID 14 (V): -2.076 0.349 0.674 -0.749 0.783 0.061 RESID 15 (D): -2.667 -0.390 0.912 1.114 -1.418 -0.601 RESID 16 (G): -2.244 ----- 0.271 0.108 ----- 0.377 RESID 17 (E): 2.310 -0.287 0.985 2.047 0.331 0.633 RESID 18 (R): 1.495 0.291 0.604 0.408 -0.585 -0.007 RESID 19 (V): 2.008 0.162 1.052 0.494 0.310 0.669 RESID 20 (L): 0.546 -0.010 0.056 -0.197 -0.714 0.410 RESID 21 (C): -0.856 0.470 1.369 0.474 1.449 0.495 RESID 22 (F): 1.930 0.036 3.789 3.088 0.630 0.660 RESID 23 (H): 4.254 ----- ----- ----- ----- -0.149 RESID 25 (P): ----- ----- 0.257 ----- ----- ----- RESID 26 (L): -1.083 -0.069 -0.329 -0.145 -0.627 -0.710 RESID 27 (I): -6.810 -0.361 0.703 -1.273 1.393 -0.732 RESID 28 (Y): 0.056 -0.126 1.707 0.705 0.447 0.421 RESID 29 (E): 1.199 0.056 1.538 1.568 -1.653 -0.050 RESID 30 (A): 2.298 -0.338 0.809 0.853 1.204 0.514 RESID 31 (K): 2.352 0.382 0.805 -0.516 -0.160 0.629 RESID 32 (V): -0.313 -0.808 1.265 0.823 1.526 -0.561 RESID 33 (L): -1.657 0.207 2.127 0.648 0.309 1.176 RESID 34 (K): -0.260 0.286 1.216 -0.455 1.487 0.049 RESID 35 (T): 2.356 0.511 0.626 1.387 0.584 0.828 RESID 36 (K): 1.250 0.203 ----- 1.254 0.630 0.596 RESID 37 (P): ----- -0.141 -0.351 0.780 0.929 ----- RESID 38 (D): -2.228 0.084 0.927 -1.813 -0.742 0.282 RESID 39 (A): 3.773 -0.284 1.146 0.016 -0.525 -0.230 RESID 40 (T): 0.165 -0.364 ----- -1.428 2.282 -0.007 RESID 41 (P): ----- -0.622 -0.771 0.404 2.896 ----- RESID 42 (V): 2.194 -0.742 1.154 4.524 -1.942 0.035 RESID 43 (E): 0.767 0.842 0.768 -1.258 3.845 -1.890 RESID 44 (Y): 1.801 0.777 0.026 0.038 0.091 1.266 RESID 45 (Y): 6.483 0.144 0.980 -0.487 -0.765 0.537 RESID 46 (I): 3.027 -0.548 -0.332 -0.843 -0.794 0.748 RESID 47 (H): -3.666 -0.173 0.765 -1.098 -2.638 -0.616 RESID 48 (Y): 2.631 -0.714 0.681 ----- -1.938 -0.978 RESID 49 (A): -4.087 -0.318 ----- 0.030 -1.100 0.013 RESID 50 (G): ----- ----- 1.742 0.635 ----- ----- RESID 51 (W): 3.031 0.198 ----- -0.260 0.683 0.582 RESID 53 (K): ----- -0.022 0.261 0.022 -0.671 ----- RESID 54 (N): -0.201 -0.359 0.023 0.104 -0.424 -0.514 RESID 55 (W): -1.095 0.268 -0.094 ----- 0.653 -0.294 RESID 56 (D): 4.541 0.599 2.048 0.676 -0.919 -0.385 RESID 57 (E): -3.912 0.473 -0.291 -0.635 ----- -0.305 RESID 58 (W): -4.852 0.293 1.358 0.637 -0.188 0.984 RESID 59 (V): 3.197 0.198 ----- 0.008 0.060 2.031 RESID 60 (P): ----- 0.047 1.456 -0.100 -0.352 ----- RESID 61 (E): -2.716 0.627 -1.744 1.194 ----- -0.203 RESID 62 (N): -7.321 0.162 0.416 -0.558 -0.581 -0.411 RESID 63 (R): 0.259 0.147 -1.129 0.764 1.023 0.467 RESID 64 (V): 1.641 0.092 -1.447 0.057 0.224 0.490 RESID 65 (L): -5.218 -0.044 1.467 0.121 -0.282 0.664 RESID 66 (K): -6.430 0.077 2.112 -1.942 0.249 0.104 RESID 67 (Y): -0.281 -0.492 0.163 0.305 -0.533 0.322 RESID 68 (N): -1.172 -0.002 0.799 -0.510 -1.658 -0.956 RESID 69 (D): -4.424 -0.015 1.749 0.448 0.178 -0.309 RESID 70 (D): 1.463 -0.025 1.252 0.566 0.065 -0.690 RESID 71 (N): 0.999 0.139 0.494 -0.676 -0.119 1.100 RESID 72 (V): 2.997 -0.244 1.743 0.850 0.698 -0.059 RESID 73 (K): 0.636 0.168 0.823 -0.046 -0.349 -0.243 RESID 74 (R): 2.448 0.049 0.088 -0.617 0.156 -0.214 RESID 75 (R): -1.186 -0.262 0.192 0.444 -0.177 0.467 RESID 76 (Q): 0.947 -0.003 0.602 0.179 0.321 -0.406 RESID 77 (E): -0.483 ----- 0.843 -0.360 0.019 0.330 RESID 78 (L): 0.182 0.121 0.529 -0.296 0.482 -0.262 RESID 79 (A): -1.028 -0.006 0.734 -0.175 -0.345 -0.638 RESID 80 (R): -1.000 0.166 0.451 -0.651 0.149 -0.182 RESID 81 (Q): 0.143 0.129 -0.589 -0.858 0.112 -0.167 RESID 82 (C): 2.220 0.277 0.038 0.178 -0.585 -0.058 RESID 83 (G): -2.181 ----- ----- ----- ----- 0.434 DATA CS_STAT_INFO N RMS: 2.882 ppm Count: 74 Average Difference: 0.099 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 77 Average Difference: -0.049 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 73 Average Difference: -0.640 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 75 Average Difference: -0.068 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 72 Average Difference: -0.062 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 74 Average Difference: -0.089 +/- 0.609 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 120.857 -0.732 RESID 2 (N): C 175.418 175.418 174.804 0.614 RESID 2 (N): CA 53.057 53.057 53.005 0.052 RESID 2 (N): CB 38.892 38.892 37.911 0.981 RESID 2 (N): H 8.437 8.437 8.168 0.269 RESID 3 (Y): N 120.873 120.873 121.499 -0.626 RESID 3 (Y): HA 4.584 4.584 4.115 0.469 RESID 3 (Y): C 176.500 176.500 174.945 1.555 RESID 3 (Y): CA 58.017 58.017 59.102 -1.085 RESID 3 (Y): CB 38.877 38.877 37.792 1.085 RESID 3 (Y): H 8.139 8.139 7.467 0.672 RESID 4 (S): N 117.320 117.320 117.076 0.244 RESID 4 (S): HA 4.515 4.515 4.497 0.018 RESID 4 (S): C 175.362 175.362 173.914 1.448 RESID 4 (S): CA 58.305 58.305 58.666 -0.361 RESID 4 (S): CB 64.126 64.126 63.714 0.412 RESID 4 (S): H 8.298 8.298 8.444 -0.146 RESID 5 (T): N 115.184 115.184 115.536 -0.352 RESID 5 (T): HA 4.379 4.379 4.323 0.056 RESID 5 (T): C 175.905 175.905 175.075 0.830 RESID 5 (T): CA 62.094 62.094 62.351 -0.257 RESID 5 (T): CB 69.904 69.904 69.494 0.410 RESID 5 (T): H 8.213 8.213 8.214 -0.001 RESID 6 (G): N 111.050 111.050 114.313 -3.263 RESID 6 (G): C 175.087 175.087 175.060 0.027 RESID 6 (G): CA 45.467 45.467 45.981 -0.514 RESID 6 (G): H 8.410 8.410 8.361 0.049 RESID 7 (T): N 113.255 113.255 115.496 -2.241 RESID 7 (T): HA 4.312 4.312 4.217 0.095 RESID 7 (T): C 174.990 174.990 174.642 0.348 RESID 7 (T): CA 61.878 61.878 62.745 -0.867 RESID 7 (T): CB 69.940 69.940 69.100 0.840 RESID 7 (T): H 8.080 8.080 8.248 -0.168 RESID 8 (D): N 122.616 122.616 122.049 0.567 RESID 8 (D): HA 4.599 4.599 4.577 0.022 RESID 8 (D): C 176.378 176.378 175.898 0.480 RESID 8 (D): CA 54.525 54.525 54.482 0.043 RESID 8 (D): CB 41.231 41.231 40.549 0.682 RESID 8 (D): H 8.369 8.369 8.150 0.219 RESID 9 (A): N 123.931 123.931 127.168 -3.237 RESID 9 (A): HA 4.331 4.331 4.135 0.196 RESID 9 (A): C 177.962 177.962 177.526 0.436 RESID 9 (A): CA 52.445 52.445 52.986 -0.541 RESID 9 (A): CB 19.659 19.659 18.910 0.749 RESID 9 (A): H 8.185 8.185 8.561 -0.376 RESID 10 (N): N 118.378 118.378 113.123 5.255 RESID 10 (N): HA 4.781 4.781 4.430 0.351 RESID 10 (N): C 175.933 175.933 175.763 0.170 RESID 10 (N): CA 53.350 53.350 55.363 -2.013 RESID 10 (N): CB 39.109 39.109 36.415 2.694 RESID 10 (N): H 8.487 8.487 8.535 -0.048 RESID 11 (T): N 110.937 110.937 115.267 -4.330 RESID 11 (T): HA 4.583 4.583 4.362 0.221 RESID 11 (T): C 175.234 175.234 174.969 0.265 RESID 11 (T): CA 60.530 60.530 62.670 -2.140 RESID 11 (T): CB 70.412 70.412 69.772 0.640 RESID 11 (T): H 7.678 7.678 8.439 -0.761 RESID 12 (L): N 122.990 122.990 123.054 -0.064 RESID 12 (L): HA 3.831 3.831 4.342 -0.511 RESID 12 (L): C 177.132 177.132 175.767 1.365 RESID 12 (L): CA 57.409 57.409 55.182 2.227 RESID 12 (L): CB 42.609 42.609 42.210 0.399 RESID 12 (L): H 8.671 8.671 8.457 0.214 RESID 13 (F): N 114.740 114.740 118.693 -3.953 RESID 13 (F): HA 5.100 5.100 4.603 0.497 RESID 13 (F): C 175.366 175.366 175.301 0.065 RESID 13 (F): CA 55.102 55.102 56.892 -1.790 RESID 13 (F): CB 40.461 40.461 39.286 1.175 RESID 13 (F): H 7.488 7.488 7.444 0.044 RESID 14 (V): N 113.431 113.431 125.035 -11.604 RESID 14 (V): HA 4.910 4.910 4.402 0.508 RESID 14 (V): C 175.633 175.633 175.579 0.054 RESID 14 (V): CA 58.834 58.834 60.568 -1.734 RESID 14 (V): CB 35.939 35.939 33.907 2.031 RESID 14 (V): H 8.372 8.372 8.613 -0.241 RESID 15 (D): N 120.209 120.209 125.108 -4.899 RESID 15 (D): HA 3.941 3.941 4.362 -0.421 RESID 15 (D): C 178.375 178.375 177.464 0.911 RESID 15 (D): CA 56.493 56.493 54.721 1.772 RESID 15 (D): CB 39.856 39.856 40.623 -0.767 RESID 15 (D): H 8.068 8.068 8.535 -0.467 RESID 16 (G): N 112.740 112.740 111.766 0.974 RESID 16 (G): C 174.478 174.478 173.900 0.578 RESID 16 (G): CA 45.060 45.060 45.000 0.060 RESID 16 (G): H 9.158 9.158 9.044 0.114 RESID 17 (E): N 124.150 124.150 121.323 2.827 RESID 17 (E): HA 3.995 3.995 4.367 -0.371 RESID 17 (E): C 176.445 176.445 175.387 1.058 RESID 17 (E): CA 57.773 57.773 55.281 2.492 RESID 17 (E): CB 31.378 31.378 31.449 -0.071 RESID 17 (E): H 8.234 8.234 7.695 0.539 RESID 18 (R): N 127.394 127.394 127.561 -0.167 RESID 18 (R): HA 4.648 4.648 4.260 0.388 RESID 18 (R): C 175.783 175.783 175.326 0.457 RESID 18 (R): CA 56.400 56.400 56.714 -0.314 RESID 18 (R): CB 30.190 30.190 30.437 -0.247 RESID 18 (R): H 8.447 8.447 8.633 -0.186 RESID 19 (V): N 120.632 120.632 118.927 1.705 RESID 19 (V): HA 4.889 4.889 4.625 0.264 RESID 19 (V): C 174.662 174.662 173.494 1.168 RESID 19 (V): CA 59.728 59.728 59.408 0.320 RESID 19 (V): CB 35.761 35.761 35.379 0.382 RESID 19 (V): H 8.633 8.633 8.196 0.437 RESID 20 (L): N 119.290 119.290 118.496 0.794 RESID 20 (L): HA 5.016 5.016 5.241 -0.225 RESID 20 (L): C 175.847 175.847 175.255 0.592 RESID 20 (L): CA 53.232 53.232 52.844 0.388 RESID 20 (L): CB 43.781 43.781 45.558 -1.777 RESID 20 (L): H 8.417 8.417 8.908 -0.491 RESID 21 (C): N 121.012 121.012 119.106 1.906 RESID 21 (C): HA 5.329 5.329 4.858 0.471 RESID 21 (C): C 175.318 175.318 175.833 -0.515 RESID 21 (C): CA 57.557 57.557 56.536 1.021 RESID 21 (C): CB 30.411 30.411 30.575 -0.164 RESID 21 (C): H 9.277 9.277 8.243 1.034 RESID 22 (F): N 128.509 128.509 127.179 1.330 RESID 22 (F): HA 5.062 5.062 4.625 0.437 RESID 22 (F): C 178.020 178.020 176.870 1.150 RESID 22 (F): CA 59.627 59.627 61.851 -2.224 RESID 22 (F): CB 41.010 41.010 39.259 1.751 RESID 22 (F): H 9.132 9.132 8.779 0.353 RESID 23 (H): N 123.679 123.679 116.375 7.304 RESID 23 (H): H 9.025 9.025 8.553 0.472 RESID 25 (P): C 175.882 175.882 176.002 -0.120 RESID 26 (L): N 117.460 117.460 116.096 1.364 RESID 26 (L): HA 4.524 4.524 4.697 -0.173 RESID 26 (L): C 174.366 174.366 174.861 -0.495 RESID 26 (L): CA 53.718 53.718 52.577 1.141 RESID 26 (L): CB 44.651 44.651 45.475 -0.824 RESID 26 (L): H 6.785 6.785 7.686 -0.901 RESID 27 (I): N 116.195 116.195 117.189 -0.994 RESID 27 (I): HA 3.887 3.887 4.588 -0.701 RESID 27 (I): C 175.349 175.349 174.683 0.666 RESID 27 (I): CA 60.413 60.413 60.303 0.110 RESID 27 (I): CB 40.147 40.147 40.754 -0.607 RESID 27 (I): H 7.404 7.404 7.840 -0.436 RESID 28 (Y): N 124.078 124.078 124.226 -0.148 RESID 28 (Y): HA 4.609 4.609 4.805 -0.196 RESID 28 (Y): C 176.170 176.170 174.445 1.725 RESID 28 (Y): CA 56.903 56.903 56.123 0.780 RESID 28 (Y): CB 42.572 42.572 42.070 0.502 RESID 28 (Y): H 8.608 8.608 8.890 -0.282 RESID 29 (E): N 121.988 121.988 121.208 0.780 RESID 29 (E): HA 4.495 4.495 4.455 0.040 RESID 29 (E): C 176.429 176.429 175.375 1.054 RESID 29 (E): CA 57.703 57.703 56.362 1.341 RESID 29 (E): CB 29.381 29.381 30.765 -1.384 RESID 29 (E): H 8.779 8.779 8.857 -0.078 RESID 30 (A): N 128.879 128.879 127.690 1.189 RESID 30 (A): HA 4.888 4.888 4.692 0.196 RESID 30 (A): C 176.037 176.037 174.942 1.095 RESID 30 (A): CA 51.500 51.500 50.770 0.730 RESID 30 (A): CB 24.469 24.469 23.018 1.451 RESID 30 (A): H 9.039 9.039 8.451 0.588 RESID 31 (K): N 121.450 121.450 118.746 2.704 RESID 31 (K): HA 5.108 5.108 4.797 0.311 RESID 31 (K): C 175.578 175.578 174.477 1.101 RESID 31 (K): CA 54.700 54.700 55.370 -0.670 RESID 31 (K): CB 36.978 36.978 37.147 -0.169 RESID 31 (K): H 8.654 8.654 7.621 1.033 RESID 32 (V): N 124.316 124.316 123.993 0.323 RESID 32 (V): HA 3.807 3.807 4.725 -0.918 RESID 32 (V): C 177.221 177.221 175.975 1.246 RESID 32 (V): CA 63.257 63.257 62.780 0.477 RESID 32 (V): CB 32.335 32.335 31.670 0.665 RESID 32 (V): H 8.133 8.133 8.670 -0.537 RESID 33 (L): N 128.950 128.950 130.486 -1.536 RESID 33 (L): HA 4.553 4.553 4.556 -0.003 RESID 33 (L): C 177.928 177.928 175.896 2.032 RESID 33 (L): CA 55.903 55.903 55.882 0.021 RESID 33 (L): CB 43.621 43.621 43.139 0.482 RESID 33 (L): H 9.819 9.819 8.742 1.077 RESID 34 (K): N 115.715 115.715 116.510 -0.795 RESID 34 (K): HA 4.841 4.841 4.560 0.281 RESID 34 (K): C 175.536 175.536 174.386 1.150 RESID 34 (K): CA 55.223 55.223 55.761 -0.538 RESID 34 (K): CB 37.335 37.335 35.959 1.376 RESID 34 (K): H 7.568 7.568 7.547 0.021 RESID 35 (T): N 117.005 117.005 117.596 -0.591 RESID 35 (T): HA 5.080 5.080 4.682 0.398 RESID 35 (T): C 174.281 174.281 173.296 0.985 RESID 35 (T): CA 62.383 62.383 61.053 1.329 RESID 35 (T): CB 71.987 71.987 70.610 1.377 RESID 35 (T): H 9.155 9.155 8.449 0.706 RESID 36 (K): N 125.603 125.603 128.030 -2.427 RESID 36 (K): HA 4.907 4.907 4.864 0.043 RESID 36 (K): CA 53.862 53.862 52.403 1.459 RESID 36 (K): CB 34.022 34.022 33.798 0.223 RESID 36 (K): H 8.846 8.846 8.271 0.575 RESID 37 (P): HA 4.416 4.416 4.618 -0.202 RESID 37 (P): C 176.509 176.509 176.502 0.007 RESID 37 (P): CA 64.125 64.125 63.538 0.587 RESID 37 (P): CB 32.454 32.454 31.623 0.830 RESID 38 (D): N 115.739 115.739 118.678 -2.939 RESID 38 (D): HA 4.567 4.567 4.573 -0.006 RESID 38 (D): C 176.196 176.196 175.081 1.115 RESID 38 (D): CA 53.325 53.325 54.069 -0.744 RESID 38 (D): CB 40.048 40.048 40.550 -0.502 RESID 38 (D): H 8.551 8.551 8.035 0.516 RESID 39 (A): N 124.181 124.181 120.887 3.294 RESID 39 (A): HA 4.316 4.316 4.542 -0.226 RESID 39 (A): C 176.207 176.207 175.049 1.158 RESID 39 (A): CA 51.618 51.618 51.670 -0.052 RESID 39 (A): CB 20.921 20.921 21.370 -0.450 RESID 39 (A): H 7.046 7.046 7.293 -0.247 RESID 40 (T): N 113.038 113.038 112.961 0.077 RESID 40 (T): HA 4.482 4.482 4.882 -0.400 RESID 40 (T): CA 58.212 58.212 59.758 -1.546 RESID 40 (T): CB 71.279 71.279 68.848 2.431 RESID 40 (T): H 8.078 8.078 8.100 -0.022 RESID 41 (P): HA 4.022 4.022 4.654 -0.632 RESID 41 (P): C 174.649 174.649 175.935 -1.286 RESID 41 (P): CA 63.246 63.246 62.765 0.481 RESID 41 (P): CB 35.350 35.350 33.094 2.256 RESID 42 (V): N 120.912 120.912 116.891 4.021 RESID 42 (V): HA 3.523 3.523 4.379 -0.856 RESID 42 (V): C 175.393 175.393 173.761 1.632 RESID 42 (V): CA 64.893 64.893 59.849 5.044 RESID 42 (V): CB 32.376 32.376 34.147 -1.771 RESID 42 (V): H 8.174 8.174 8.319 -0.145 RESID 43 (E): N 120.415 120.415 117.599 2.816 RESID 43 (E): HA 5.393 5.393 5.038 0.355 RESID 43 (E): C 175.079 175.079 174.318 0.761 RESID 43 (E): CA 53.700 53.700 54.206 -0.506 RESID 43 (E): CB 35.141 35.141 32.646 2.495 RESID 43 (E): H 6.519 6.519 8.354 -1.835 RESID 44 (Y): N 118.015 118.015 116.738 1.277 RESID 44 (Y): HA 5.269 5.269 4.900 0.369 RESID 44 (Y): C 174.125 174.125 174.762 -0.637 RESID 44 (Y): CA 56.891 56.891 56.889 0.002 RESID 44 (Y): CB 42.521 42.521 42.575 -0.054 RESID 44 (Y): H 9.280 9.280 8.426 0.854 RESID 45 (Y): N 129.018 129.018 123.802 5.216 RESID 45 (Y): HA 4.232 4.232 4.276 -0.044 RESID 45 (Y): C 174.497 174.497 173.441 1.056 RESID 45 (Y): CA 56.737 56.737 58.279 -1.542 RESID 45 (Y): CB 37.391 37.391 38.285 -0.894 RESID 45 (Y): H 8.957 8.957 9.252 -0.295 RESID 46 (I): N 129.061 129.061 127.357 1.704 RESID 46 (I): HA 4.426 4.426 4.878 -0.452 RESID 46 (I): C 174.481 174.481 174.270 0.211 RESID 46 (I): CA 57.489 57.489 58.874 -1.385 RESID 46 (I): CB 39.811 39.811 41.014 -1.203 RESID 46 (I): H 8.515 8.515 7.677 0.838 RESID 47 (H): N 118.453 118.453 122.601 -4.148 RESID 47 (H): HA 4.875 4.875 5.074 -0.199 RESID 47 (H): C 174.839 174.839 173.634 1.205 RESID 47 (H): CA 53.359 53.359 53.906 -0.546 RESID 47 (H): CB 31.391 31.391 32.630 -1.238 RESID 47 (H): H 7.801 7.801 8.080 -0.279 RESID 48 (Y): N 128.932 128.932 124.203 4.729 RESID 48 (Y): HA 3.771 3.771 4.435 -0.664 RESID 48 (Y): C 175.615 175.615 176.187 -0.572 RESID 48 (Y): CB 37.032 37.032 38.117 -1.085 RESID 48 (Y): H 7.993 7.993 8.846 -0.853 RESID 49 (A): N 125.452 125.452 127.389 -1.937 RESID 49 (A): HA 3.938 3.938 4.389 -0.451 RESID 49 (A): CA 53.492 53.492 53.234 0.258 RESID 49 (A): CB 18.151 18.151 19.571 -1.420 RESID 49 (A): H 7.840 7.840 8.191 -0.351 RESID 50 (G): C 175.101 175.101 173.649 1.452 RESID 50 (G): CA 45.555 45.555 44.864 0.691 RESID 51 (W): N 122.122 122.122 118.893 3.229 RESID 51 (W): HA 4.961 4.961 4.848 0.113 RESID 51 (W): CA 55.104 55.104 55.426 -0.322 RESID 51 (W): CB 31.027 31.027 30.667 0.360 RESID 51 (W): H 8.068 8.068 7.555 0.513 RESID 53 (K): HA 4.539 4.539 4.375 0.164 RESID 53 (K): C 178.251 178.251 177.778 0.473 RESID 53 (K): CA 58.133 58.133 57.443 0.690 RESID 53 (K): CB 32.157 32.157 32.535 -0.378 RESID 54 (N): N 117.944 117.944 117.998 -0.054 RESID 54 (N): HA 4.358 4.358 4.700 -0.342 RESID 54 (N): C 176.241 176.241 175.712 0.529 RESID 54 (N): CA 55.481 55.481 54.888 0.593 RESID 54 (N): CB 37.232 37.232 38.085 -0.853 RESID 54 (N): H 8.436 8.436 7.981 0.455 RESID 55 (W): N 118.384 118.384 121.689 -3.305 RESID 55 (W): HA 4.736 4.736 4.400 0.336 RESID 55 (W): C 175.692 175.692 176.135 -0.443 RESID 55 (W): CB 30.204 30.204 30.029 0.175 RESID 55 (W): H 7.625 7.625 7.583 0.042 RESID 56 (D): N 121.933 121.933 119.645 2.288 RESID 56 (D): HA 4.857 4.857 3.728 1.129 RESID 56 (D): C 177.566 177.566 174.368 3.198 RESID 56 (D): CA 55.569 55.569 55.049 0.520 RESID 56 (D): CB 38.446 38.446 40.201 -1.755 RESID 56 (D): H 7.554 7.554 7.768 -0.214 RESID 57 (E): N 117.357 117.357 122.213 -4.856 RESID 57 (E): HA 4.833 4.833 4.460 0.373 RESID 57 (E): C 175.303 175.303 175.666 -0.363 RESID 57 (E): CA 54.857 54.857 54.383 0.474 RESID 57 (E): H 7.735 7.735 7.384 0.351 RESID 58 (W): N 122.189 122.189 126.866 -4.677 RESID 58 (W): HA 5.326 5.326 5.121 0.205 RESID 58 (W): C 177.910 177.910 176.495 1.415 RESID 58 (W): CA 57.439 57.439 57.016 0.423 RESID 58 (W): CB 29.712 29.712 30.424 -0.712 RESID 58 (W): H 8.842 8.842 8.559 0.283 RESID 59 (V): N 122.442 122.442 118.677 3.765 RESID 59 (V): HA 4.952 4.952 4.802 0.150 RESID 59 (V): CA 58.253 58.253 58.205 0.048 RESID 59 (V): CB 34.931 34.931 34.076 0.855 RESID 59 (V): H 10.069 10.069 8.371 1.698 RESID 60 (P): HA 5.031 5.031 5.189 -0.158 RESID 60 (P): C 179.375 179.375 178.596 0.779 RESID 60 (P): CA 62.170 62.170 62.161 0.009 RESID 60 (P): CB 32.840 32.840 33.227 -0.387 RESID 61 (E): N 118.470 118.470 121.214 -2.744 RESID 61 (E): HA 4.052 4.052 3.525 0.527 RESID 61 (E): C 176.610 176.610 177.346 -0.736 RESID 61 (E): CA 60.602 60.602 59.078 1.524 RESID 61 (E): H 8.645 8.645 8.914 -0.269 RESID 62 (N): N 109.601 109.601 117.488 -7.887 RESID 62 (N): HA 4.685 4.685 4.547 0.138 RESID 62 (N): C 177.270 177.270 176.278 0.992 RESID 62 (N): CA 55.397 55.397 55.834 -0.437 RESID 62 (N): CB 37.334 37.334 38.360 -1.026 RESID 62 (N): H 8.065 8.065 8.248 -0.183 RESID 63 (R): N 119.388 119.388 119.231 0.157 RESID 63 (R): HA 4.458 4.458 4.568 -0.110 RESID 63 (R): C 173.722 173.722 175.017 -1.295 RESID 63 (R): CA 56.806 56.806 56.763 0.043 RESID 63 (R): CB 31.747 31.747 31.263 0.484 RESID 63 (R): H 8.186 8.186 7.888 0.298 RESID 64 (V): N 120.468 120.468 118.997 1.471 RESID 64 (V): HA 4.130 4.130 4.119 0.011 RESID 64 (V): C 173.923 173.923 175.147 -1.224 RESID 64 (V): CA 62.217 62.217 61.897 0.320 RESID 64 (V): CB 32.316 32.316 32.529 -0.212 RESID 64 (V): H 7.736 7.736 7.026 0.710 RESID 65 (L): N 124.312 124.312 128.889 -4.577 RESID 65 (L): HA 4.860 4.860 4.910 -0.050 RESID 65 (L): C 177.123 177.123 175.036 2.087 RESID 65 (L): CA 52.867 52.867 52.414 0.452 RESID 65 (L): CB 45.672 45.672 46.081 -0.409 RESID 65 (L): H 8.858 8.858 9.077 -0.219 RESID 66 (K): N 119.103 119.103 124.988 -5.885 RESID 66 (K): HA 4.565 4.565 4.359 0.206 RESID 66 (K): C 177.758 177.758 175.559 2.199 RESID 66 (K): CA 54.712 54.712 56.558 -1.846 RESID 66 (K): CB 33.144 33.144 32.970 0.174 RESID 66 (K): H 8.577 8.577 8.414 0.163 RESID 67 (Y): N 123.006 123.006 121.608 1.398 RESID 67 (Y): HA 3.988 3.988 4.452 -0.464 RESID 67 (Y): C 174.536 174.536 174.463 0.073 RESID 67 (Y): CA 59.137 59.137 58.560 0.577 RESID 67 (Y): CB 38.155 38.155 38.760 -0.605 RESID 67 (Y): H 8.953 8.953 8.546 0.407 RESID 68 (N): N 124.241 124.241 125.455 -1.214 RESID 68 (N): HA 4.696 4.696 4.719 -0.023 RESID 68 (N): C 175.073 175.073 174.404 0.669 RESID 68 (N): CA 51.472 51.472 51.908 -0.436 RESID 68 (N): CB 39.089 39.089 40.928 -1.839 RESID 68 (N): H 7.058 7.058 7.980 -0.922 RESID 69 (D): N 118.358 118.358 122.565 -4.207 RESID 69 (D): HA 4.202 4.202 4.162 0.040 RESID 69 (D): C 179.011 179.011 176.989 2.022 RESID 69 (D): CA 57.880 57.880 57.153 0.728 RESID 69 (D): CB 40.773 40.773 40.288 0.485 RESID 69 (D): H 8.531 8.531 8.828 -0.297 RESID 70 (D): N 119.894 119.894 119.430 0.464 RESID 70 (D): HA 4.308 4.308 4.411 -0.103 RESID 70 (D): C 179.533 179.533 178.135 1.398 RESID 70 (D): CA 57.543 57.543 56.852 0.691 RESID 70 (D): CB 40.329 40.329 41.289 -0.960 RESID 70 (D): H 8.169 8.169 8.066 0.103 RESID 71 (N): N 119.689 119.689 118.388 1.301 RESID 71 (N): HA 4.620 4.620 4.451 0.169 RESID 71 (N): C 178.233 178.233 178.021 0.212 RESID 71 (N): CA 54.994 54.994 55.892 -0.898 RESID 71 (N): CB 38.119 38.119 38.262 -0.143 RESID 71 (N): H 8.651 8.651 7.715 0.936 RESID 72 (V): N 123.638 123.638 120.747 2.891 RESID 72 (V): HA 3.352 3.352 3.480 -0.128 RESID 72 (V): C 179.176 179.176 177.284 1.892 RESID 72 (V): CA 67.294 67.294 66.878 0.416 RESID 72 (V): CB 31.643 31.643 31.365 0.278 RESID 72 (V): H 8.263 8.263 8.259 0.004 RESID 73 (K): N 121.004 121.004 120.143 0.861 RESID 73 (K): HA 4.047 4.047 3.918 0.129 RESID 73 (K): C 179.704 179.704 178.912 0.792 RESID 73 (K): CA 59.880 59.880 59.746 0.134 RESID 73 (K): CB 31.849 31.849 32.146 -0.297 RESID 73 (K): H 7.765 7.765 7.797 -0.032 RESID 74 (R): N 119.703 119.703 118.523 1.180 RESID 74 (R): HA 4.080 4.080 4.058 0.022 RESID 74 (R): C 178.575 178.575 178.770 -0.195 RESID 74 (R): CA 58.979 58.979 59.540 -0.561 RESID 74 (R): CB 30.186 30.186 30.155 0.031 RESID 74 (R): H 7.674 7.674 8.286 -0.612 RESID 75 (R): N 119.121 119.121 120.286 -1.165 RESID 75 (R): HA 3.733 3.733 3.961 -0.228 RESID 75 (R): C 178.981 178.981 178.565 0.416 RESID 75 (R): CA 59.682 59.682 59.479 0.203 RESID 75 (R): CB 29.527 29.527 29.992 -0.465 RESID 75 (R): H 7.940 7.940 8.091 -0.151 RESID 76 (Q): N 118.873 118.873 119.037 -0.164 RESID 76 (Q): HA 4.025 4.025 4.066 -0.042 RESID 76 (Q): C 179.079 179.079 178.218 0.861 RESID 76 (Q): CA 58.707 58.707 58.545 0.162 RESID 76 (Q): CB 28.602 28.602 28.079 0.523 RESID 76 (Q): H 8.017 8.017 8.324 -0.307 RESID 77 (E): N 120.708 120.708 121.265 -0.557 RESID 77 (E): C 179.953 179.953 178.951 1.002 RESID 77 (E): CA 59.043 59.043 59.361 -0.318 RESID 77 (E): CB 29.592 29.592 29.613 -0.021 RESID 77 (E): H 8.316 8.316 8.109 0.207 RESID 78 (L): N 120.223 120.223 120.215 0.008 RESID 78 (L): HA 4.106 4.106 3.957 0.149 RESID 78 (L): C 179.669 179.669 179.269 0.400 RESID 78 (L): CA 57.698 57.698 57.664 0.034 RESID 78 (L): CB 42.123 42.123 41.844 0.279 RESID 78 (L): H 8.208 8.208 8.576 -0.368 RESID 79 (A): N 120.746 120.746 120.176 0.570 RESID 79 (A): HA 4.060 4.060 4.006 0.054 RESID 79 (A): C 180.416 180.416 179.113 1.303 RESID 79 (A): CA 54.592 54.592 54.827 -0.235 RESID 79 (A): CB 18.039 18.039 18.123 -0.084 RESID 79 (A): H 7.799 7.799 8.329 -0.530 RESID 80 (R): N 117.793 117.793 118.117 -0.324 RESID 80 (R): HA 4.191 4.191 4.080 0.111 RESID 80 (R): C 179.041 179.041 179.117 -0.076 RESID 80 (R): CA 58.248 58.248 58.826 -0.578 RESID 80 (R): CB 30.299 30.299 30.450 -0.151 RESID 80 (R): H 7.735 7.735 7.724 0.011 RESID 81 (Q): N 118.900 118.900 118.377 0.523 RESID 81 (Q): HA 4.218 4.218 4.180 0.038 RESID 81 (Q): C 177.856 177.856 177.906 -0.050 RESID 81 (Q): CA 57.577 57.577 57.662 -0.085 RESID 81 (Q): CB 28.999 28.999 27.869 1.130 RESID 81 (Q): H 8.019 8.019 8.523 -0.504 RESID 82 (C): N 116.462 116.462 117.956 -1.494 RESID 82 (C): HA 4.548 4.548 4.185 0.363 RESID 82 (C): C 175.656 175.656 175.161 0.495 RESID 82 (C): CA 59.732 59.732 60.205 -0.473 RESID 82 (C): CB 28.195 28.195 28.238 -0.043 RESID 82 (C): H 8.059 8.059 7.640 0.419 RESID 83 (G): N 109.160 109.160 107.417 1.743 RESID 83 (G): H 8.000 8.000 7.309 0.691 N HA C CA CB H RESID 3 (Y): -0.626 0.469 1.555 -1.085 1.085 0.672 RESID 4 (S): 0.244 0.018 1.448 -0.361 0.412 -0.146 RESID 5 (T): -0.352 0.056 0.830 -0.257 0.410 -0.001 RESID 6 (G): -3.263 ----- 0.027 -0.514 ----- 0.049 RESID 7 (T): -2.241 0.095 0.348 -0.867 0.840 -0.168 RESID 8 (D): 0.567 0.022 0.480 0.043 0.682 0.219 RESID 9 (A): -3.237 0.196 0.436 -0.541 0.749 -0.376 RESID 10 (N): 5.255 0.351 0.170 -2.013 2.694 -0.048 RESID 11 (T): -4.330 0.221 0.265 -2.140 0.640 -0.761 RESID 12 (L): -0.064 -0.511 1.365 2.227 0.399 0.214 RESID 13 (F): -3.953 0.497 0.065 -1.790 1.175 0.044 RESID 14 (V): -11.604 0.508 0.054 -1.734 2.031 -0.241 RESID 15 (D): -4.899 -0.421 0.911 1.772 -0.767 -0.467 RESID 16 (G): 0.974 ----- 0.578 0.060 ----- 0.114 RESID 17 (E): 2.827 -0.371 1.058 2.492 -0.071 0.539 RESID 18 (R): -0.167 0.388 0.457 -0.314 -0.247 -0.186 RESID 19 (V): 1.705 0.264 1.168 0.320 0.382 0.437 RESID 20 (L): 0.794 -0.225 0.592 0.388 -1.777 -0.491 RESID 21 (C): 1.906 0.471 -0.515 1.021 -0.164 1.034 RESID 22 (F): 1.330 0.437 1.150 -2.224 1.751 0.353 RESID 23 (H): 7.304 ----- ----- ----- ----- 0.472 RESID 25 (P): ----- ----- -0.120 ----- ----- ----- RESID 26 (L): 1.364 -0.173 -0.495 1.141 -0.824 -0.901 RESID 27 (I): -0.994 -0.701 0.666 0.110 -0.607 -0.436 RESID 28 (Y): -0.148 -0.196 1.725 0.780 0.502 -0.282 RESID 29 (E): 0.780 0.040 1.054 1.341 -1.384 -0.078 RESID 30 (A): 1.189 0.196 1.095 0.730 1.451 0.588 RESID 31 (K): 2.704 0.311 1.101 -0.670 -0.169 1.033 RESID 32 (V): 0.323 -0.918 1.246 0.477 0.665 -0.537 RESID 33 (L): -1.536 -0.003 2.032 0.021 0.482 1.077 RESID 34 (K): -0.795 0.281 1.150 -0.538 1.376 0.021 RESID 35 (T): -0.591 0.398 0.985 1.329 1.377 0.706 RESID 36 (K): -2.427 0.043 ----- 1.459 0.223 0.575 RESID 37 (P): ----- -0.202 0.007 0.587 0.830 ----- RESID 38 (D): -2.939 -0.006 1.115 -0.744 -0.502 0.516 RESID 39 (A): 3.294 -0.226 1.158 -0.052 -0.450 -0.247 RESID 40 (T): 0.077 -0.400 ----- -1.546 2.431 -0.022 RESID 41 (P): ----- -0.632 -1.286 0.481 2.256 ----- RESID 42 (V): 4.021 -0.856 1.632 5.044 -1.771 -0.145 RESID 43 (E): 2.816 0.355 0.761 -0.506 2.495 -1.835 RESID 44 (Y): 1.277 0.369 -0.637 0.002 -0.054 0.854 RESID 45 (Y): 5.216 -0.044 1.056 -1.542 -0.894 -0.295 RESID 46 (I): 1.704 -0.452 0.211 -1.385 -1.203 0.838 RESID 47 (H): -4.148 -0.199 1.205 -0.546 -1.238 -0.279 RESID 48 (Y): 4.729 -0.664 -0.572 ----- -1.085 -0.853 RESID 49 (A): -1.937 -0.451 ----- 0.258 -1.420 -0.351 RESID 50 (G): ----- ----- 1.452 0.691 ----- ----- RESID 51 (W): 3.229 0.113 ----- -0.322 0.360 0.513 RESID 53 (K): ----- 0.164 0.473 0.690 -0.378 ----- RESID 54 (N): -0.054 -0.342 0.529 0.593 -0.853 0.455 RESID 55 (W): -3.305 0.336 -0.443 ----- 0.175 0.042 RESID 56 (D): 2.288 1.129 3.198 0.520 -1.755 -0.214 RESID 57 (E): -4.856 0.373 -0.363 0.474 ----- 0.351 RESID 58 (W): -4.677 0.205 1.415 0.423 -0.712 0.283 RESID 59 (V): 3.765 0.150 ----- 0.048 0.855 1.698 RESID 60 (P): ----- -0.158 0.779 0.009 -0.387 ----- RESID 61 (E): -2.744 0.527 -0.736 1.524 ----- -0.269 RESID 62 (N): -7.887 0.138 0.992 -0.437 -1.026 -0.183 RESID 63 (R): 0.157 -0.110 -1.295 0.043 0.484 0.298 RESID 64 (V): 1.471 0.011 -1.224 0.320 -0.212 0.710 RESID 65 (L): -4.577 -0.050 2.087 0.452 -0.409 -0.219 RESID 66 (K): -5.885 0.206 2.199 -1.846 0.174 0.163 RESID 67 (Y): 1.398 -0.464 0.073 0.577 -0.605 0.407 RESID 68 (N): -1.214 -0.023 0.669 -0.436 -1.839 -0.922 RESID 69 (D): -4.207 0.040 2.022 0.728 0.485 -0.297 RESID 70 (D): 0.464 -0.103 1.398 0.691 -0.960 0.103 RESID 71 (N): 1.301 0.169 0.212 -0.898 -0.143 0.936 RESID 72 (V): 2.891 -0.128 1.892 0.416 0.278 0.004 RESID 73 (K): 0.861 0.129 0.792 0.134 -0.297 -0.032 RESID 74 (R): 1.180 0.022 -0.195 -0.561 0.031 -0.612 RESID 75 (R): -1.165 -0.228 0.416 0.203 -0.465 -0.151 RESID 76 (Q): -0.164 -0.042 0.861 0.162 0.523 -0.307 RESID 77 (E): -0.557 ----- 1.002 -0.318 -0.021 0.207 RESID 78 (L): 0.008 0.149 0.400 0.034 0.279 -0.368 RESID 79 (A): 0.570 0.054 1.303 -0.235 -0.084 -0.530 RESID 80 (R): -0.324 0.111 -0.076 -0.578 -0.151 0.011 RESID 81 (Q): 0.523 0.038 -0.050 -0.085 1.130 -0.504 RESID 82 (C): -1.494 0.363 0.495 -0.473 -0.043 0.419 RESID 83 (G): 1.743 ----- ----- ----- ----- 0.691 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 74 Average Difference: 0.268 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 77 Average Difference: -0.038 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 73 Average Difference: -0.663 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 75 Average Difference: -0.044 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 72 Average Difference: -0.113 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 74 Average Difference: -0.056 +/- 0.559 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 122.052 -1.927 RESID 2 (N): C 175.418 175.418 173.798 1.620 RESID 2 (N): CA 53.057 53.057 53.775 -0.718 RESID 2 (N): CB 38.892 38.892 38.565 0.327 RESID 2 (N): H 8.437 8.437 8.338 0.099 RESID 3 (Y): N 120.873 120.873 117.024 3.849 RESID 3 (Y): HA 4.584 4.584 4.820 -0.236 RESID 3 (Y): C 176.500 176.500 174.461 2.039 RESID 3 (Y): CA 58.017 58.017 56.910 1.107 RESID 3 (Y): CB 38.877 38.877 39.594 -0.717 RESID 3 (Y): H 8.139 8.139 7.300 0.839 RESID 4 (S): N 117.320 117.320 118.094 -0.774 RESID 4 (S): HA 4.515 4.515 4.562 -0.047 RESID 4 (S): C 175.362 175.362 174.795 0.567 RESID 4 (S): CA 58.305 58.305 58.275 0.030 RESID 4 (S): CB 64.126 64.126 64.029 0.097 RESID 4 (S): H 8.298 8.298 8.419 -0.121 RESID 5 (T): N 115.184 115.184 114.856 0.328 RESID 5 (T): HA 4.379 4.379 4.094 0.285 RESID 5 (T): C 175.905 175.905 175.761 0.144 RESID 5 (T): CA 62.094 62.094 63.165 -1.071 RESID 5 (T): CB 69.904 69.904 68.007 1.897 RESID 5 (T): H 8.213 8.213 8.286 -0.073 RESID 6 (G): N 111.050 111.050 114.294 -3.244 RESID 6 (G): C 175.087 175.087 174.594 0.493 RESID 6 (G): CA 45.467 45.467 46.096 -0.629 RESID 6 (G): H 8.410 8.410 9.001 -0.591 RESID 7 (T): N 113.255 113.255 119.841 -6.586 RESID 7 (T): HA 4.312 4.312 4.214 0.098 RESID 7 (T): C 174.990 174.990 173.994 0.996 RESID 7 (T): CA 61.878 61.878 64.591 -2.713 RESID 7 (T): CB 69.940 69.940 69.003 0.937 RESID 7 (T): H 8.080 8.080 8.007 0.073 RESID 8 (D): N 122.616 122.616 122.832 -0.216 RESID 8 (D): HA 4.599 4.599 4.231 0.368 RESID 8 (D): C 176.378 176.378 175.733 0.645 RESID 8 (D): CA 54.525 54.525 54.859 -0.334 RESID 8 (D): CB 41.231 41.231 40.239 0.992 RESID 8 (D): H 8.369 8.369 8.518 -0.149 RESID 9 (A): N 123.931 123.931 124.534 -0.603 RESID 9 (A): HA 4.331 4.331 4.037 0.294 RESID 9 (A): C 177.962 177.962 177.334 0.628 RESID 9 (A): CA 52.445 52.445 52.551 -0.106 RESID 9 (A): CB 19.659 19.659 18.685 0.974 RESID 9 (A): H 8.185 8.185 8.384 -0.199 RESID 10 (N): N 118.378 118.378 120.065 -1.687 RESID 10 (N): HA 4.781 4.781 4.496 0.285 RESID 10 (N): C 175.933 175.933 176.536 -0.603 RESID 10 (N): CA 53.350 53.350 55.149 -1.799 RESID 10 (N): CB 39.109 39.109 38.578 0.531 RESID 10 (N): H 8.487 8.487 8.955 -0.468 RESID 11 (T): N 110.937 110.937 110.638 0.299 RESID 11 (T): HA 4.583 4.583 4.423 0.160 RESID 11 (T): C 175.234 175.234 175.025 0.209 RESID 11 (T): CA 60.530 60.530 62.066 -1.536 RESID 11 (T): CB 70.412 70.412 69.848 0.564 RESID 11 (T): H 7.678 7.678 7.720 -0.042 RESID 12 (L): N 122.990 122.990 121.921 1.069 RESID 12 (L): HA 3.831 3.831 4.376 -0.545 RESID 12 (L): C 177.132 177.132 175.947 1.185 RESID 12 (L): CA 57.409 57.409 55.067 2.342 RESID 12 (L): CB 42.609 42.609 41.875 0.734 RESID 12 (L): H 8.671 8.671 8.727 -0.056 RESID 13 (F): N 114.740 114.740 118.793 -4.053 RESID 13 (F): HA 5.100 5.100 4.658 0.442 RESID 13 (F): C 175.366 175.366 174.172 1.194 RESID 13 (F): CA 55.102 55.102 56.926 -1.824 RESID 13 (F): CB 40.461 40.461 41.480 -1.019 RESID 13 (F): H 7.488 7.488 7.587 -0.099 RESID 14 (V): N 113.431 113.431 116.193 -2.762 RESID 14 (V): HA 4.910 4.910 4.591 0.319 RESID 14 (V): C 175.633 175.633 175.107 0.526 RESID 14 (V): CA 58.834 58.834 59.296 -0.462 RESID 14 (V): CB 35.939 35.939 35.344 0.595 RESID 14 (V): H 8.372 8.372 8.223 0.149 RESID 15 (D): N 120.209 120.209 121.474 -1.265 RESID 15 (D): HA 3.941 3.941 4.646 -0.705 RESID 15 (D): C 178.375 178.375 177.459 0.916 RESID 15 (D): CA 56.493 56.493 54.470 2.023 RESID 15 (D): CB 39.856 39.856 40.802 -0.946 RESID 15 (D): H 8.068 8.068 8.502 -0.434 RESID 16 (G): N 112.740 112.740 111.162 1.578 RESID 16 (G): C 174.478 174.478 174.254 0.224 RESID 16 (G): CA 45.060 45.060 45.070 -0.010 RESID 16 (G): H 9.158 9.158 9.088 0.070 RESID 17 (E): N 124.150 124.150 121.719 2.431 RESID 17 (E): HA 3.995 3.995 4.357 -0.362 RESID 17 (E): C 176.445 176.445 175.486 0.959 RESID 17 (E): CA 57.773 57.773 55.484 2.289 RESID 17 (E): CB 31.378 31.378 31.107 0.271 RESID 17 (E): H 8.234 8.234 7.632 0.602 RESID 18 (R): N 127.394 127.394 125.330 2.064 RESID 18 (R): HA 4.648 4.648 4.334 0.314 RESID 18 (R): C 175.783 175.783 175.247 0.536 RESID 18 (R): CA 56.400 56.400 56.321 0.079 RESID 18 (R): CB 30.190 30.190 30.776 -0.586 RESID 18 (R): H 8.447 8.447 8.502 -0.055 RESID 19 (V): N 120.632 120.632 118.364 2.268 RESID 19 (V): HA 4.889 4.889 4.796 0.093 RESID 19 (V): C 174.662 174.662 173.496 1.166 RESID 19 (V): CA 59.728 59.728 59.460 0.268 RESID 19 (V): CB 35.761 35.761 35.442 0.319 RESID 19 (V): H 8.633 8.633 8.503 0.130 RESID 20 (L): N 119.290 119.290 118.671 0.619 RESID 20 (L): HA 5.016 5.016 5.233 -0.217 RESID 20 (L): C 175.847 175.847 175.280 0.567 RESID 20 (L): CA 53.232 53.232 52.863 0.369 RESID 20 (L): CB 43.781 43.781 45.037 -1.256 RESID 20 (L): H 8.417 8.417 8.681 -0.264 RESID 21 (C): N 121.012 121.012 118.937 2.075 RESID 21 (C): HA 5.329 5.329 4.809 0.520 RESID 21 (C): C 175.318 175.318 175.819 -0.501 RESID 21 (C): CA 57.557 57.557 56.683 0.874 RESID 21 (C): CB 30.411 30.411 30.140 0.271 RESID 21 (C): H 9.277 9.277 8.801 0.476 RESID 22 (F): N 128.509 128.509 128.468 0.041 RESID 22 (F): HA 5.062 5.062 4.558 0.504 RESID 22 (F): C 178.020 178.020 176.562 1.458 RESID 22 (F): CA 59.627 59.627 61.746 -2.119 RESID 22 (F): CB 41.010 41.010 39.042 1.968 RESID 22 (F): H 9.132 9.132 9.010 0.122 RESID 23 (H): N 123.679 123.679 118.416 5.263 RESID 23 (H): H 9.025 9.025 8.615 0.410 RESID 25 (P): C 175.882 175.882 175.990 -0.108 RESID 26 (L): N 117.460 117.460 117.653 -0.193 RESID 26 (L): HA 4.524 4.524 4.681 -0.157 RESID 26 (L): C 174.366 174.366 174.826 -0.460 RESID 26 (L): CA 53.718 53.718 52.469 1.249 RESID 26 (L): CB 44.651 44.651 45.858 -1.208 RESID 26 (L): H 6.785 6.785 7.503 -0.718 RESID 27 (I): N 116.195 116.195 117.366 -1.171 RESID 27 (I): HA 3.887 3.887 4.441 -0.554 RESID 27 (I): C 175.349 175.349 174.131 1.218 RESID 27 (I): CA 60.413 60.413 60.267 0.146 RESID 27 (I): CB 40.147 40.147 40.306 -0.159 RESID 27 (I): H 7.404 7.404 7.852 -0.448 RESID 28 (Y): N 124.078 124.078 124.203 -0.125 RESID 28 (Y): HA 4.609 4.609 4.794 -0.185 RESID 28 (Y): C 176.170 176.170 174.867 1.303 RESID 28 (Y): CA 56.903 56.903 55.758 1.145 RESID 28 (Y): CB 42.572 42.572 41.855 0.717 RESID 28 (Y): H 8.608 8.608 9.044 -0.436 RESID 29 (E): N 121.988 121.988 120.251 1.737 RESID 29 (E): HA 4.495 4.495 4.473 0.022 RESID 29 (E): C 176.429 176.429 175.786 0.643 RESID 29 (E): CA 57.703 57.703 56.712 0.991 RESID 29 (E): CB 29.381 29.381 30.507 -1.126 RESID 29 (E): H 8.779 8.779 8.873 -0.094 RESID 30 (A): N 128.879 128.879 126.051 2.828 RESID 30 (A): HA 4.888 4.888 4.656 0.232 RESID 30 (A): C 176.037 176.037 174.807 1.230 RESID 30 (A): CA 51.500 51.500 50.723 0.777 RESID 30 (A): CB 24.469 24.469 23.176 1.293 RESID 30 (A): H 9.039 9.039 8.825 0.214 RESID 31 (K): N 121.450 121.450 118.502 2.948 RESID 31 (K): HA 5.108 5.108 4.813 0.295 RESID 31 (K): C 175.578 175.578 174.645 0.933 RESID 31 (K): CA 54.700 54.700 54.798 -0.098 RESID 31 (K): CB 36.978 36.978 37.251 -0.273 RESID 31 (K): H 8.654 8.654 7.668 0.986 RESID 32 (V): N 124.316 124.316 123.731 0.585 RESID 32 (V): HA 3.807 3.807 4.619 -0.812 RESID 32 (V): C 177.221 177.221 175.930 1.291 RESID 32 (V): CA 63.257 63.257 62.153 1.104 RESID 32 (V): CB 32.335 32.335 30.849 1.486 RESID 32 (V): H 8.133 8.133 8.427 -0.294 RESID 33 (L): N 128.950 128.950 130.507 -1.557 RESID 33 (L): HA 4.553 4.553 4.298 0.255 RESID 33 (L): C 177.928 177.928 176.365 1.563 RESID 33 (L): CA 55.903 55.903 56.967 -1.064 RESID 33 (L): CB 43.621 43.621 42.855 0.766 RESID 33 (L): H 9.819 9.819 8.576 1.243 RESID 34 (K): N 115.715 115.715 116.046 -0.331 RESID 34 (K): HA 4.841 4.841 4.583 0.258 RESID 34 (K): C 175.536 175.536 174.475 1.061 RESID 34 (K): CA 55.223 55.223 55.490 -0.267 RESID 34 (K): CB 37.335 37.335 35.914 1.421 RESID 34 (K): H 7.568 7.568 7.668 -0.100 RESID 35 (T): N 117.005 117.005 116.701 0.304 RESID 35 (T): HA 5.080 5.080 4.670 0.410 RESID 35 (T): C 174.281 174.281 173.139 1.142 RESID 35 (T): CA 62.383 62.383 61.311 1.072 RESID 35 (T): CB 71.987 71.987 70.356 1.631 RESID 35 (T): H 9.155 9.155 8.330 0.825 RESID 36 (K): N 125.603 125.603 127.189 -1.586 RESID 36 (K): HA 4.907 4.907 4.818 0.089 RESID 36 (K): CA 53.862 53.862 52.435 1.427 RESID 36 (K): CB 34.022 34.022 33.425 0.598 RESID 36 (K): H 8.846 8.846 8.326 0.520 RESID 37 (P): HA 4.416 4.416 4.604 -0.188 RESID 37 (P): C 176.509 176.509 176.282 0.227 RESID 37 (P): CA 64.125 64.125 63.328 0.797 RESID 37 (P): CB 32.454 32.454 31.783 0.671 RESID 38 (D): N 115.739 115.739 119.361 -3.622 RESID 38 (D): HA 4.567 4.567 4.512 0.055 RESID 38 (D): C 176.196 176.196 175.187 1.009 RESID 38 (D): CA 53.325 53.325 54.317 -0.992 RESID 38 (D): CB 40.048 40.048 40.891 -0.843 RESID 38 (D): H 8.551 8.551 8.439 0.112 RESID 39 (A): N 124.181 124.181 120.479 3.702 RESID 39 (A): HA 4.316 4.316 4.527 -0.211 RESID 39 (A): C 176.207 176.207 175.024 1.183 RESID 39 (A): CA 51.618 51.618 51.789 -0.172 RESID 39 (A): CB 20.921 20.921 21.232 -0.311 RESID 39 (A): H 7.046 7.046 7.268 -0.222 RESID 40 (T): N 113.038 113.038 112.785 0.253 RESID 40 (T): HA 4.482 4.482 4.812 -0.330 RESID 40 (T): CA 58.212 58.212 59.614 -1.403 RESID 40 (T): CB 71.279 71.279 69.361 1.918 RESID 40 (T): H 8.078 8.078 8.075 0.003 RESID 41 (P): HA 4.022 4.022 4.790 -0.768 RESID 41 (P): C 174.649 174.649 175.206 -0.557 RESID 41 (P): CA 63.246 63.246 62.556 0.690 RESID 41 (P): CB 35.350 35.350 33.041 2.309 RESID 42 (V): N 120.912 120.912 117.422 3.490 RESID 42 (V): HA 3.523 3.523 4.263 -0.740 RESID 42 (V): C 175.393 175.393 173.753 1.640 RESID 42 (V): CA 64.893 64.893 60.593 4.301 RESID 42 (V): CB 32.376 32.376 33.692 -1.316 RESID 42 (V): H 8.174 8.174 8.194 -0.020 RESID 43 (E): N 120.415 120.415 119.180 1.235 RESID 43 (E): HA 5.393 5.393 4.750 0.643 RESID 43 (E): C 175.079 175.079 174.385 0.694 RESID 43 (E): CA 53.700 53.700 54.990 -1.290 RESID 43 (E): CB 35.141 35.141 31.705 3.436 RESID 43 (E): H 6.519 6.519 8.381 -1.862 RESID 44 (Y): N 118.015 118.015 116.614 1.401 RESID 44 (Y): HA 5.269 5.269 4.885 0.384 RESID 44 (Y): C 174.125 174.125 174.655 -0.530 RESID 44 (Y): CA 56.891 56.891 57.007 -0.116 RESID 44 (Y): CB 42.521 42.521 42.886 -0.365 RESID 44 (Y): H 9.280 9.280 8.543 0.737 RESID 45 (Y): N 129.018 129.018 124.155 4.863 RESID 45 (Y): HA 4.232 4.232 4.401 -0.169 RESID 45 (Y): C 174.497 174.497 173.476 1.021 RESID 45 (Y): CA 56.737 56.737 58.306 -1.569 RESID 45 (Y): CB 37.391 37.391 38.292 -0.901 RESID 45 (Y): H 8.957 8.957 8.789 0.168 RESID 46 (I): N 129.061 129.061 126.736 2.325 RESID 46 (I): HA 4.426 4.426 4.897 -0.471 RESID 46 (I): C 174.481 174.481 174.475 0.006 RESID 46 (I): CA 57.489 57.489 58.318 -0.829 RESID 46 (I): CB 39.811 39.811 39.828 -0.017 RESID 46 (I): H 8.515 8.515 7.582 0.933 RESID 47 (H): N 118.453 118.453 120.910 -2.457 RESID 47 (H): HA 4.875 4.875 4.884 -0.009 RESID 47 (H): C 174.839 174.839 173.458 1.381 RESID 47 (H): CA 53.359 53.359 53.801 -0.442 RESID 47 (H): CB 31.391 31.391 32.597 -1.206 RESID 47 (H): H 7.801 7.801 8.117 -0.316 RESID 48 (Y): N 128.932 128.932 122.735 6.197 RESID 48 (Y): HA 3.771 3.771 4.381 -0.610 RESID 48 (Y): C 175.615 175.615 176.014 -0.399 RESID 48 (Y): CB 37.032 37.032 38.144 -1.112 RESID 48 (Y): H 7.993 7.993 8.700 -0.707 RESID 49 (A): N 125.452 125.452 126.300 -0.848 RESID 49 (A): HA 3.938 3.938 4.126 -0.188 RESID 49 (A): CA 53.492 53.492 53.267 0.225 RESID 49 (A): CB 18.151 18.151 18.943 -0.792 RESID 49 (A): H 7.840 7.840 8.304 -0.464 RESID 50 (G): C 175.101 175.101 173.151 1.950 RESID 50 (G): CA 45.555 45.555 44.838 0.717 RESID 51 (W): N 122.122 122.122 118.898 3.224 RESID 51 (W): HA 4.961 4.961 4.854 0.107 RESID 51 (W): CA 55.104 55.104 55.304 -0.200 RESID 51 (W): CB 31.027 31.027 30.714 0.313 RESID 51 (W): H 8.068 8.068 7.513 0.555 RESID 53 (K): HA 4.539 4.539 4.443 0.096 RESID 53 (K): C 178.251 178.251 177.570 0.681 RESID 53 (K): CA 58.133 58.133 57.861 0.272 RESID 53 (K): CB 32.157 32.157 32.430 -0.273 RESID 54 (N): N 117.944 117.944 119.039 -1.095 RESID 54 (N): HA 4.358 4.358 4.690 -0.332 RESID 54 (N): C 176.241 176.241 176.047 0.194 RESID 54 (N): CA 55.481 55.481 55.250 0.231 RESID 54 (N): CB 37.232 37.232 37.477 -0.245 RESID 54 (N): H 8.436 8.436 8.873 -0.437 RESID 55 (W): N 118.384 118.384 119.429 -1.045 RESID 55 (W): HA 4.736 4.736 4.495 0.241 RESID 55 (W): C 175.692 175.692 176.176 -0.484 RESID 55 (W): CB 30.204 30.204 29.550 0.654 RESID 55 (W): H 7.625 7.625 7.802 -0.177 RESID 56 (D): N 121.933 121.933 118.935 2.998 RESID 56 (D): HA 4.857 4.857 3.715 1.142 RESID 56 (D): C 177.566 177.566 174.854 2.712 RESID 56 (D): CA 55.569 55.569 54.912 0.657 RESID 56 (D): CB 38.446 38.446 39.935 -1.489 RESID 56 (D): H 7.554 7.554 7.822 -0.268 RESID 57 (E): N 117.357 117.357 121.391 -4.034 RESID 57 (E): HA 4.833 4.833 4.482 0.351 RESID 57 (E): C 175.303 175.303 175.701 -0.398 RESID 57 (E): CA 54.857 54.857 55.140 -0.283 RESID 57 (E): H 7.735 7.735 7.607 0.128 RESID 58 (W): N 122.189 122.189 128.229 -6.040 RESID 58 (W): HA 5.326 5.326 5.131 0.195 RESID 58 (W): C 177.910 177.910 176.358 1.552 RESID 58 (W): CA 57.439 57.439 56.668 0.771 RESID 58 (W): CB 29.712 29.712 29.913 -0.201 RESID 58 (W): H 8.842 8.842 8.210 0.632 RESID 59 (V): N 122.442 122.442 120.381 2.061 RESID 59 (V): HA 4.952 4.952 4.800 0.152 RESID 59 (V): CA 58.253 58.253 58.131 0.122 RESID 59 (V): CB 34.931 34.931 34.373 0.558 RESID 59 (V): H 10.069 10.069 8.632 1.437 RESID 60 (P): HA 5.031 5.031 5.189 -0.158 RESID 60 (P): C 179.375 179.375 178.686 0.689 RESID 60 (P): CA 62.170 62.170 62.195 -0.025 RESID 60 (P): CB 32.840 32.840 33.163 -0.323 RESID 61 (E): N 118.470 118.470 120.748 -2.278 RESID 61 (E): HA 4.052 4.052 3.481 0.571 RESID 61 (E): C 176.610 176.610 178.235 -1.625 RESID 61 (E): CA 60.602 60.602 59.285 1.317 RESID 61 (E): H 8.645 8.645 8.804 -0.159 RESID 62 (N): N 109.601 109.601 117.783 -8.182 RESID 62 (N): HA 4.685 4.685 4.515 0.170 RESID 62 (N): C 177.270 177.270 176.701 0.569 RESID 62 (N): CA 55.397 55.397 55.809 -0.412 RESID 62 (N): CB 37.334 37.334 37.798 -0.464 RESID 62 (N): H 8.065 8.065 8.377 -0.312 RESID 63 (R): N 119.388 119.388 119.743 -0.355 RESID 63 (R): HA 4.458 4.458 4.545 -0.087 RESID 63 (R): C 173.722 173.722 174.999 -1.277 RESID 63 (R): CA 56.806 56.806 55.989 0.817 RESID 63 (R): CB 31.747 31.747 30.912 0.835 RESID 63 (R): H 8.186 8.186 7.780 0.406 RESID 64 (V): N 120.468 120.468 118.923 1.545 RESID 64 (V): HA 4.130 4.130 3.951 0.179 RESID 64 (V): C 173.923 173.923 175.067 -1.144 RESID 64 (V): CA 62.217 62.217 61.918 0.299 RESID 64 (V): CB 32.316 32.316 32.333 -0.017 RESID 64 (V): H 7.736 7.736 7.177 0.559 RESID 65 (L): N 124.312 124.312 128.956 -4.644 RESID 65 (L): HA 4.860 4.860 4.922 -0.062 RESID 65 (L): C 177.123 177.123 175.243 1.880 RESID 65 (L): CA 52.867 52.867 52.495 0.373 RESID 65 (L): CB 45.672 45.672 45.807 -0.135 RESID 65 (L): H 8.858 8.858 8.316 0.542 RESID 66 (K): N 119.103 119.103 125.612 -6.509 RESID 66 (K): HA 4.565 4.565 4.481 0.084 RESID 66 (K): C 177.758 177.758 175.952 1.806 RESID 66 (K): CA 54.712 54.712 55.597 -0.885 RESID 66 (K): CB 33.144 33.144 32.745 0.399 RESID 66 (K): H 8.577 8.577 8.592 -0.015 RESID 67 (Y): N 123.006 123.006 122.900 0.106 RESID 67 (Y): HA 3.988 3.988 4.435 -0.447 RESID 67 (Y): C 174.536 174.536 174.519 0.017 RESID 67 (Y): CA 59.137 59.137 58.304 0.833 RESID 67 (Y): CB 38.155 38.155 39.112 -0.957 RESID 67 (Y): H 8.953 8.953 8.621 0.332 RESID 68 (N): N 124.241 124.241 125.967 -1.726 RESID 68 (N): HA 4.696 4.696 4.627 0.069 RESID 68 (N): C 175.073 175.073 174.432 0.641 RESID 68 (N): CA 51.472 51.472 52.085 -0.613 RESID 68 (N): CB 39.089 39.089 40.536 -1.447 RESID 68 (N): H 7.058 7.058 7.847 -0.789 RESID 69 (D): N 118.358 118.358 123.045 -4.687 RESID 69 (D): HA 4.202 4.202 4.148 0.054 RESID 69 (D): C 179.011 179.011 177.010 2.001 RESID 69 (D): CA 57.880 57.880 56.786 1.093 RESID 69 (D): CB 40.773 40.773 40.395 0.378 RESID 69 (D): H 8.531 8.531 8.810 -0.279 RESID 70 (D): N 119.894 119.894 119.502 0.392 RESID 70 (D): HA 4.308 4.308 4.461 -0.153 RESID 70 (D): C 179.533 179.533 177.978 1.555 RESID 70 (D): CA 57.543 57.543 57.023 0.520 RESID 70 (D): CB 40.329 40.329 40.572 -0.243 RESID 70 (D): H 8.169 8.169 8.563 -0.394 RESID 71 (N): N 119.689 119.689 119.104 0.585 RESID 71 (N): HA 4.620 4.620 4.495 0.125 RESID 71 (N): C 178.233 178.233 177.669 0.564 RESID 71 (N): CA 54.994 54.994 55.535 -0.541 RESID 71 (N): CB 38.119 38.119 37.758 0.361 RESID 71 (N): H 8.651 8.651 7.887 0.764 RESID 72 (V): N 123.638 123.638 121.133 2.505 RESID 72 (V): HA 3.352 3.352 3.478 -0.126 RESID 72 (V): C 179.176 179.176 177.577 1.599 RESID 72 (V): CA 67.294 67.294 66.931 0.363 RESID 72 (V): CB 31.643 31.643 31.347 0.296 RESID 72 (V): H 8.263 8.263 8.085 0.178 RESID 73 (K): N 121.004 121.004 119.884 1.120 RESID 73 (K): HA 4.047 4.047 3.943 0.104 RESID 73 (K): C 179.704 179.704 178.821 0.883 RESID 73 (K): CA 59.880 59.880 59.569 0.311 RESID 73 (K): CB 31.849 31.849 32.109 -0.260 RESID 73 (K): H 7.765 7.765 7.491 0.274 RESID 74 (R): N 119.703 119.703 118.315 1.388 RESID 74 (R): HA 4.080 4.080 4.038 0.042 RESID 74 (R): C 178.575 178.575 178.693 -0.118 RESID 74 (R): CA 58.979 58.979 59.537 -0.558 RESID 74 (R): CB 30.186 30.186 30.059 0.127 RESID 74 (R): H 7.674 7.674 7.745 -0.071 RESID 75 (R): N 119.121 119.121 120.388 -1.267 RESID 75 (R): HA 3.733 3.733 3.960 -0.227 RESID 75 (R): C 178.981 178.981 178.821 0.160 RESID 75 (R): CA 59.682 59.682 59.490 0.192 RESID 75 (R): CB 29.527 29.527 29.887 -0.360 RESID 75 (R): H 7.940 7.940 7.921 0.019 RESID 76 (Q): N 118.873 118.873 117.662 1.211 RESID 76 (Q): HA 4.025 4.025 4.048 -0.023 RESID 76 (Q): C 179.079 179.079 178.441 0.638 RESID 76 (Q): CA 58.707 58.707 58.524 0.183 RESID 76 (Q): CB 28.602 28.602 28.124 0.478 RESID 76 (Q): H 8.017 8.017 7.916 0.101 RESID 77 (E): N 120.708 120.708 121.552 -0.844 RESID 77 (E): C 179.953 179.953 178.974 0.979 RESID 77 (E): CA 59.043 59.043 59.484 -0.441 RESID 77 (E): CB 29.592 29.592 29.641 -0.049 RESID 77 (E): H 8.316 8.316 8.102 0.214 RESID 78 (L): N 120.223 120.223 120.213 0.010 RESID 78 (L): HA 4.106 4.106 4.043 0.063 RESID 78 (L): C 179.669 179.669 179.325 0.344 RESID 78 (L): CA 57.698 57.698 57.992 -0.294 RESID 78 (L): CB 42.123 42.123 41.857 0.266 RESID 78 (L): H 8.208 8.208 8.665 -0.457 RESID 79 (A): N 120.746 120.746 121.048 -0.302 RESID 79 (A): HA 4.060 4.060 3.977 0.083 RESID 79 (A): C 180.416 180.416 179.430 0.986 RESID 79 (A): CA 54.592 54.592 55.054 -0.462 RESID 79 (A): CB 18.039 18.039 18.331 -0.292 RESID 79 (A): H 7.799 7.799 8.587 -0.788 RESID 80 (R): N 117.793 117.793 118.467 -0.674 RESID 80 (R): HA 4.191 4.191 4.080 0.111 RESID 80 (R): C 179.041 179.041 178.396 0.645 RESID 80 (R): CA 58.248 58.248 58.392 -0.143 RESID 80 (R): CB 30.299 30.299 30.043 0.256 RESID 80 (R): H 7.735 7.735 7.891 -0.156 RESID 81 (Q): N 118.900 118.900 118.734 0.166 RESID 81 (Q): HA 4.218 4.218 4.082 0.136 RESID 81 (Q): C 177.856 177.856 178.431 -0.575 RESID 81 (Q): CA 57.577 57.577 58.415 -0.838 RESID 81 (Q): CB 28.999 28.999 28.885 0.114 RESID 81 (Q): H 8.019 8.019 8.431 -0.412 RESID 82 (C): N 116.462 116.462 116.152 0.310 RESID 82 (C): HA 4.548 4.548 4.207 0.341 RESID 82 (C): C 175.656 175.656 175.181 0.475 RESID 82 (C): CA 59.732 59.732 60.291 -0.559 RESID 82 (C): CB 28.195 28.195 28.133 0.062 RESID 82 (C): H 8.059 8.059 8.096 -0.037 RESID 83 (G): N 109.160 109.160 109.237 -0.077 RESID 83 (G): H 8.000 8.000 7.290 0.710 N HA C CA CB H RESID 3 (Y): 3.849 -0.236 2.039 1.107 -0.717 0.839 RESID 4 (S): -0.774 -0.047 0.567 0.030 0.097 -0.121 RESID 5 (T): 0.328 0.285 0.144 -1.071 1.897 -0.073 RESID 6 (G): -3.244 ----- 0.493 -0.629 ----- -0.591 RESID 7 (T): -6.586 0.098 0.996 -2.713 0.937 0.073 RESID 8 (D): -0.216 0.368 0.645 -0.334 0.992 -0.149 RESID 9 (A): -0.603 0.294 0.628 -0.106 0.974 -0.199 RESID 10 (N): -1.687 0.285 -0.603 -1.799 0.531 -0.468 RESID 11 (T): 0.299 0.160 0.209 -1.536 0.564 -0.042 RESID 12 (L): 1.069 -0.545 1.185 2.342 0.734 -0.056 RESID 13 (F): -4.053 0.442 1.194 -1.824 -1.019 -0.099 RESID 14 (V): -2.762 0.319 0.526 -0.462 0.595 0.149 RESID 15 (D): -1.265 -0.705 0.916 2.023 -0.946 -0.434 RESID 16 (G): 1.578 ----- 0.224 -0.010 ----- 0.070 RESID 17 (E): 2.431 -0.362 0.959 2.289 0.271 0.602 RESID 18 (R): 2.064 0.314 0.536 0.079 -0.586 -0.055 RESID 19 (V): 2.268 0.093 1.166 0.268 0.319 0.130 RESID 20 (L): 0.619 -0.217 0.567 0.369 -1.256 -0.264 RESID 21 (C): 2.075 0.520 -0.501 0.874 0.271 0.476 RESID 22 (F): 0.041 0.504 1.458 -2.119 1.968 0.122 RESID 23 (H): 5.263 ----- ----- ----- ----- 0.410 RESID 25 (P): ----- ----- -0.108 ----- ----- ----- RESID 26 (L): -0.193 -0.157 -0.460 1.249 -1.208 -0.718 RESID 27 (I): -1.171 -0.554 1.218 0.146 -0.159 -0.448 RESID 28 (Y): -0.125 -0.185 1.303 1.145 0.717 -0.436 RESID 29 (E): 1.737 0.022 0.643 0.991 -1.126 -0.094 RESID 30 (A): 2.828 0.232 1.230 0.777 1.293 0.214 RESID 31 (K): 2.948 0.295 0.933 -0.098 -0.273 0.986 RESID 32 (V): 0.585 -0.812 1.291 1.104 1.486 -0.294 RESID 33 (L): -1.557 0.255 1.563 -1.064 0.766 1.243 RESID 34 (K): -0.331 0.258 1.061 -0.267 1.421 -0.100 RESID 35 (T): 0.304 0.410 1.142 1.072 1.631 0.825 RESID 36 (K): -1.586 0.089 ----- 1.427 0.598 0.520 RESID 37 (P): ----- -0.188 0.227 0.797 0.671 ----- RESID 38 (D): -3.622 0.055 1.009 -0.992 -0.843 0.112 RESID 39 (A): 3.702 -0.211 1.183 -0.172 -0.311 -0.222 RESID 40 (T): 0.253 -0.330 ----- -1.403 1.918 0.003 RESID 41 (P): ----- -0.768 -0.557 0.690 2.309 ----- RESID 42 (V): 3.490 -0.740 1.640 4.301 -1.316 -0.020 RESID 43 (E): 1.235 0.643 0.694 -1.290 3.436 -1.862 RESID 44 (Y): 1.401 0.384 -0.530 -0.116 -0.365 0.737 RESID 45 (Y): 4.863 -0.169 1.021 -1.569 -0.901 0.168 RESID 46 (I): 2.325 -0.471 0.006 -0.829 -0.017 0.933 RESID 47 (H): -2.457 -0.009 1.381 -0.442 -1.206 -0.316 RESID 48 (Y): 6.197 -0.610 -0.399 ----- -1.112 -0.707 RESID 49 (A): -0.848 -0.188 ----- 0.225 -0.792 -0.464 RESID 50 (G): ----- ----- 1.950 0.717 ----- ----- RESID 51 (W): 3.224 0.107 ----- -0.200 0.313 0.555 RESID 53 (K): ----- 0.096 0.681 0.272 -0.273 ----- RESID 54 (N): -1.095 -0.332 0.194 0.231 -0.245 -0.437 RESID 55 (W): -1.045 0.241 -0.484 ----- 0.654 -0.177 RESID 56 (D): 2.998 1.142 2.712 0.657 -1.489 -0.268 RESID 57 (E): -4.034 0.351 -0.398 -0.283 ----- 0.128 RESID 58 (W): -6.040 0.195 1.552 0.771 -0.201 0.632 RESID 59 (V): 2.061 0.152 ----- 0.122 0.558 1.437 RESID 60 (P): ----- -0.158 0.689 -0.025 -0.323 ----- RESID 61 (E): -2.278 0.571 -1.625 1.317 ----- -0.159 RESID 62 (N): -8.182 0.170 0.569 -0.412 -0.464 -0.312 RESID 63 (R): -0.355 -0.087 -1.277 0.817 0.835 0.406 RESID 64 (V): 1.545 0.179 -1.144 0.299 -0.017 0.559 RESID 65 (L): -4.644 -0.062 1.880 0.373 -0.135 0.542 RESID 66 (K): -6.509 0.084 1.806 -0.885 0.399 -0.015 RESID 67 (Y): 0.106 -0.447 0.017 0.833 -0.957 0.332 RESID 68 (N): -1.726 0.069 0.641 -0.613 -1.447 -0.789 RESID 69 (D): -4.687 0.054 2.001 1.093 0.378 -0.279 RESID 70 (D): 0.392 -0.153 1.555 0.520 -0.243 -0.394 RESID 71 (N): 0.585 0.125 0.564 -0.541 0.361 0.764 RESID 72 (V): 2.505 -0.126 1.599 0.363 0.296 0.178 RESID 73 (K): 1.120 0.104 0.883 0.311 -0.260 0.274 RESID 74 (R): 1.388 0.042 -0.118 -0.558 0.127 -0.071 RESID 75 (R): -1.267 -0.227 0.160 0.192 -0.360 0.019 RESID 76 (Q): 1.211 -0.023 0.638 0.183 0.478 0.101 RESID 77 (E): -0.844 ----- 0.979 -0.441 -0.049 0.214 RESID 78 (L): 0.010 0.063 0.344 -0.294 0.266 -0.457 RESID 79 (A): -0.302 0.083 0.986 -0.462 -0.292 -0.788 RESID 80 (R): -0.674 0.111 0.645 -0.143 0.256 -0.156 RESID 81 (Q): 0.166 0.136 -0.575 -0.838 0.114 -0.412 RESID 82 (C): 0.310 0.341 0.475 -0.559 0.062 -0.037 RESID 83 (G): -0.077 ----- ----- ----- ----- 0.710 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 74 Average Difference: 0.100 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 77 Average Difference: -0.055 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 73 Average Difference: -0.662 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 75 Average Difference: -0.061 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 72 Average Difference: -0.152 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 74 Average Difference: -0.035 +/- 0.522 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 116.913 3.212 RESID 2 (N): C 175.418 175.418 173.396 2.022 RESID 2 (N): CA 53.057 53.057 53.075 -0.019 RESID 2 (N): CB 38.892 38.892 39.315 -0.423 RESID 2 (N): H 8.437 8.437 8.607 -0.170 RESID 3 (Y): N 120.873 120.873 118.869 2.004 RESID 3 (Y): HA 4.584 4.584 5.324 -0.740 RESID 3 (Y): C 176.500 176.500 173.949 2.551 RESID 3 (Y): CA 58.017 58.017 57.105 0.912 RESID 3 (Y): CB 38.877 38.877 40.227 -1.350 RESID 3 (Y): H 8.139 8.139 7.960 0.179 RESID 4 (S): N 117.320 117.320 115.931 1.389 RESID 4 (S): HA 4.515 4.515 4.718 -0.203 RESID 4 (S): C 175.362 175.362 174.238 1.124 RESID 4 (S): CA 58.305 58.305 57.522 0.783 RESID 4 (S): CB 64.126 64.126 65.344 -1.218 RESID 4 (S): H 8.298 8.298 8.159 0.139 RESID 5 (T): N 115.184 115.184 116.530 -1.346 RESID 5 (T): HA 4.379 4.379 4.223 0.156 RESID 5 (T): C 175.905 175.905 175.135 0.770 RESID 5 (T): CA 62.094 62.094 63.070 -0.976 RESID 5 (T): CB 69.904 69.904 68.989 0.915 RESID 5 (T): H 8.213 8.213 8.440 -0.227 RESID 6 (G): N 111.050 111.050 110.876 0.174 RESID 6 (G): C 175.087 175.087 174.264 0.823 RESID 6 (G): CA 45.467 45.467 45.031 0.436 RESID 6 (G): H 8.410 8.410 8.101 0.309 RESID 7 (T): N 113.255 113.255 114.605 -1.350 RESID 7 (T): HA 4.312 4.312 4.097 0.215 RESID 7 (T): C 174.990 174.990 174.270 0.720 RESID 7 (T): CA 61.878 61.878 62.106 -0.228 RESID 7 (T): CB 69.940 69.940 68.952 0.988 RESID 7 (T): H 8.080 8.080 8.172 -0.092 RESID 8 (D): N 122.616 122.616 127.942 -5.326 RESID 8 (D): HA 4.599 4.599 4.492 0.107 RESID 8 (D): C 176.378 176.378 176.121 0.257 RESID 8 (D): CA 54.525 54.525 54.545 -0.020 RESID 8 (D): CB 41.231 41.231 41.703 -0.472 RESID 8 (D): H 8.369 8.369 7.911 0.458 RESID 9 (A): N 123.931 123.931 128.840 -4.909 RESID 9 (A): HA 4.331 4.331 4.146 0.185 RESID 9 (A): C 177.962 177.962 177.574 0.388 RESID 9 (A): CA 52.445 52.445 52.716 -0.271 RESID 9 (A): CB 19.659 19.659 18.131 1.528 RESID 9 (A): H 8.185 8.185 8.469 -0.284 RESID 10 (N): N 118.378 118.378 119.320 -0.942 RESID 10 (N): HA 4.781 4.781 4.507 0.274 RESID 10 (N): C 175.933 175.933 176.286 -0.353 RESID 10 (N): CA 53.350 53.350 54.619 -1.269 RESID 10 (N): CB 39.109 39.109 38.702 0.407 RESID 10 (N): H 8.487 8.487 8.885 -0.398 RESID 11 (T): N 110.937 110.937 110.207 0.730 RESID 11 (T): HA 4.583 4.583 4.365 0.218 RESID 11 (T): C 175.234 175.234 175.128 0.106 RESID 11 (T): CA 60.530 60.530 62.213 -1.683 RESID 11 (T): CB 70.412 70.412 69.743 0.669 RESID 11 (T): H 7.678 7.678 7.575 0.103 RESID 12 (L): N 122.990 122.990 122.002 0.988 RESID 12 (L): HA 3.831 3.831 4.267 -0.436 RESID 12 (L): C 177.132 177.132 175.804 1.328 RESID 12 (L): CA 57.409 57.409 55.564 1.845 RESID 12 (L): CB 42.609 42.609 41.841 0.768 RESID 12 (L): H 8.671 8.671 8.710 -0.039 RESID 13 (F): N 114.740 114.740 117.877 -3.137 RESID 13 (F): HA 5.100 5.100 5.032 0.068 RESID 13 (F): C 175.366 175.366 175.191 0.175 RESID 13 (F): CA 55.102 55.102 56.961 -1.859 RESID 13 (F): CB 40.461 40.461 41.489 -1.028 RESID 13 (F): H 7.488 7.488 7.482 0.006 RESID 14 (V): N 113.431 113.431 121.860 -8.429 RESID 14 (V): HA 4.910 4.910 4.517 0.393 RESID 14 (V): C 175.633 175.633 175.150 0.483 RESID 14 (V): CA 58.834 58.834 60.232 -1.398 RESID 14 (V): CB 35.939 35.939 35.405 0.534 RESID 14 (V): H 8.372 8.372 8.888 -0.516 RESID 15 (D): N 120.209 120.209 124.669 -4.460 RESID 15 (D): HA 3.941 3.941 4.307 -0.366 RESID 15 (D): C 178.375 178.375 177.405 0.970 RESID 15 (D): CA 56.493 56.493 55.050 1.442 RESID 15 (D): CB 39.856 39.856 40.618 -0.762 RESID 15 (D): H 8.068 8.068 8.574 -0.506 RESID 16 (G): N 112.740 112.740 112.549 0.191 RESID 16 (G): C 174.478 174.478 174.342 0.136 RESID 16 (G): CA 45.060 45.060 44.952 0.108 RESID 16 (G): H 9.158 9.158 9.044 0.114 RESID 17 (E): N 124.150 124.150 121.599 2.551 RESID 17 (E): HA 3.995 3.995 4.367 -0.372 RESID 17 (E): C 176.445 176.445 175.386 1.059 RESID 17 (E): CA 57.773 57.773 55.372 2.401 RESID 17 (E): CB 31.378 31.378 31.327 0.051 RESID 17 (E): H 8.234 8.234 7.712 0.522 RESID 18 (R): N 127.394 127.394 126.231 1.163 RESID 18 (R): HA 4.648 4.648 4.238 0.410 RESID 18 (R): C 175.783 175.783 175.108 0.675 RESID 18 (R): CA 56.400 56.400 56.724 -0.324 RESID 18 (R): CB 30.190 30.190 30.595 -0.405 RESID 18 (R): H 8.447 8.447 8.564 -0.117 RESID 19 (V): N 120.632 120.632 119.310 1.322 RESID 19 (V): HA 4.889 4.889 4.688 0.201 RESID 19 (V): C 174.662 174.662 173.721 0.941 RESID 19 (V): CA 59.728 59.728 59.528 0.200 RESID 19 (V): CB 35.761 35.761 35.303 0.458 RESID 19 (V): H 8.633 8.633 8.050 0.583 RESID 20 (L): N 119.290 119.290 118.355 0.935 RESID 20 (L): HA 5.016 5.016 5.066 -0.050 RESID 20 (L): C 175.847 175.847 175.633 0.214 RESID 20 (L): CA 53.232 53.232 53.492 -0.261 RESID 20 (L): CB 43.781 43.781 45.310 -1.529 RESID 20 (L): H 8.417 8.417 7.863 0.554 RESID 21 (C): N 121.012 121.012 121.954 -0.942 RESID 21 (C): HA 5.329 5.329 4.946 0.383 RESID 21 (C): C 175.318 175.318 174.335 0.983 RESID 21 (C): CA 57.557 57.557 56.698 0.859 RESID 21 (C): CB 30.411 30.411 29.363 1.048 RESID 21 (C): H 9.277 9.277 9.009 0.268 RESID 22 (F): N 128.509 128.509 127.065 1.444 RESID 22 (F): HA 5.062 5.062 4.977 0.085 RESID 22 (F): C 178.020 178.020 173.965 4.055 RESID 22 (F): CA 59.627 59.627 56.612 3.015 RESID 22 (F): CB 41.010 41.010 39.869 1.141 RESID 22 (F): H 9.132 9.132 8.415 0.717 RESID 23 (H): N 123.679 123.679 122.419 1.260 RESID 23 (H): H 9.025 9.025 8.660 0.365 RESID 25 (P): C 175.882 175.882 176.732 -0.850 RESID 26 (L): N 117.460 117.460 115.969 1.491 RESID 26 (L): HA 4.524 4.524 4.532 -0.008 RESID 26 (L): C 174.366 174.366 174.231 0.135 RESID 26 (L): CA 53.718 53.718 53.853 -0.135 RESID 26 (L): CB 44.651 44.651 45.212 -0.561 RESID 26 (L): H 6.785 6.785 7.603 -0.818 RESID 27 (I): N 116.195 116.195 119.987 -3.792 RESID 27 (I): HA 3.887 3.887 4.192 -0.305 RESID 27 (I): C 175.349 175.349 174.770 0.579 RESID 27 (I): CA 60.413 60.413 61.474 -1.061 RESID 27 (I): CB 40.147 40.147 37.934 2.213 RESID 27 (I): H 7.404 7.404 7.914 -0.510 RESID 28 (Y): N 124.078 124.078 126.495 -2.417 RESID 28 (Y): HA 4.609 4.609 4.875 -0.266 RESID 28 (Y): C 176.170 176.170 174.891 1.279 RESID 28 (Y): CA 56.903 56.903 56.294 0.609 RESID 28 (Y): CB 42.572 42.572 41.642 0.930 RESID 28 (Y): H 8.608 8.608 8.360 0.248 RESID 29 (E): N 121.988 121.988 121.815 0.173 RESID 29 (E): HA 4.495 4.495 4.527 -0.032 RESID 29 (E): C 176.429 176.429 175.229 1.200 RESID 29 (E): CA 57.703 57.703 56.437 1.266 RESID 29 (E): CB 29.381 29.381 31.186 -1.806 RESID 29 (E): H 8.779 8.779 8.922 -0.143 RESID 30 (A): N 128.879 128.879 127.089 1.790 RESID 30 (A): HA 4.888 4.888 4.602 0.286 RESID 30 (A): C 176.037 176.037 174.815 1.222 RESID 30 (A): CA 51.500 51.500 51.112 0.388 RESID 30 (A): CB 24.469 24.469 22.928 1.541 RESID 30 (A): H 9.039 9.039 8.554 0.485 RESID 31 (K): N 121.450 121.450 118.335 3.115 RESID 31 (K): HA 5.108 5.108 4.745 0.363 RESID 31 (K): C 175.578 175.578 174.418 1.160 RESID 31 (K): CA 54.700 54.700 54.472 0.228 RESID 31 (K): CB 36.978 36.978 37.257 -0.279 RESID 31 (K): H 8.654 8.654 7.716 0.938 RESID 32 (V): N 124.316 124.316 123.846 0.470 RESID 32 (V): HA 3.807 3.807 4.567 -0.760 RESID 32 (V): C 177.221 177.221 176.249 0.972 RESID 32 (V): CA 63.257 63.257 62.037 1.220 RESID 32 (V): CB 32.335 32.335 30.782 1.553 RESID 32 (V): H 8.133 8.133 8.500 -0.367 RESID 33 (L): N 128.950 128.950 130.948 -1.998 RESID 33 (L): HA 4.553 4.553 4.223 0.330 RESID 33 (L): C 177.928 177.928 176.164 1.764 RESID 33 (L): CA 55.903 55.903 56.916 -1.013 RESID 33 (L): CB 43.621 43.621 42.771 0.850 RESID 33 (L): H 9.819 9.819 8.561 1.258 RESID 34 (K): N 115.715 115.715 112.196 3.519 RESID 34 (K): HA 4.841 4.841 4.619 0.222 RESID 34 (K): C 175.536 175.536 174.219 1.317 RESID 34 (K): CA 55.223 55.223 55.414 -0.191 RESID 34 (K): CB 37.335 37.335 34.344 2.991 RESID 34 (K): H 7.568 7.568 7.515 0.053 RESID 35 (T): N 117.005 117.005 114.910 2.095 RESID 35 (T): HA 5.080 5.080 4.579 0.501 RESID 35 (T): C 174.281 174.281 173.305 0.976 RESID 35 (T): CA 62.383 62.383 60.099 2.284 RESID 35 (T): CB 71.987 71.987 70.652 1.335 RESID 35 (T): H 9.155 9.155 8.363 0.792 RESID 36 (K): N 125.603 125.603 125.960 -0.357 RESID 36 (K): HA 4.907 4.907 4.851 0.056 RESID 36 (K): CA 53.862 53.862 52.241 1.621 RESID 36 (K): CB 34.022 34.022 33.436 0.586 RESID 36 (K): H 8.846 8.846 8.552 0.294 RESID 37 (P): HA 4.416 4.416 4.628 -0.212 RESID 37 (P): C 176.509 176.509 176.279 0.230 RESID 37 (P): CA 64.125 64.125 63.258 0.867 RESID 37 (P): CB 32.454 32.454 31.774 0.680 RESID 38 (D): N 115.739 115.739 119.430 -3.691 RESID 38 (D): HA 4.567 4.567 4.513 0.054 RESID 38 (D): C 176.196 176.196 175.230 0.966 RESID 38 (D): CA 53.325 53.325 54.413 -1.089 RESID 38 (D): CB 40.048 40.048 40.994 -0.946 RESID 38 (D): H 8.551 8.551 8.481 0.070 RESID 39 (A): N 124.181 124.181 119.969 4.212 RESID 39 (A): HA 4.316 4.316 4.557 -0.241 RESID 39 (A): C 176.207 176.207 174.836 1.371 RESID 39 (A): CA 51.618 51.618 51.773 -0.155 RESID 39 (A): CB 20.921 20.921 21.375 -0.454 RESID 39 (A): H 7.046 7.046 7.266 -0.220 RESID 40 (T): N 113.038 113.038 113.079 -0.041 RESID 40 (T): HA 4.482 4.482 4.812 -0.330 RESID 40 (T): CA 58.212 58.212 59.279 -1.067 RESID 40 (T): CB 71.279 71.279 69.808 1.471 RESID 40 (T): H 8.078 8.078 8.124 -0.046 RESID 41 (P): HA 4.022 4.022 4.740 -0.718 RESID 41 (P): C 174.649 174.649 175.128 -0.479 RESID 41 (P): CA 63.246 63.246 62.922 0.323 RESID 41 (P): CB 35.350 35.350 32.817 2.533 RESID 42 (V): N 120.912 120.912 117.919 2.993 RESID 42 (V): HA 3.523 3.523 4.260 -0.737 RESID 42 (V): C 175.393 175.393 173.685 1.708 RESID 42 (V): CA 64.893 64.893 60.218 4.675 RESID 42 (V): CB 32.376 32.376 33.987 -1.611 RESID 42 (V): H 8.174 8.174 8.189 -0.015 RESID 43 (E): N 120.415 120.415 119.414 1.001 RESID 43 (E): HA 5.393 5.393 4.583 0.810 RESID 43 (E): C 175.079 175.079 174.277 0.802 RESID 43 (E): CA 53.700 53.700 55.095 -1.395 RESID 43 (E): CB 35.141 35.141 31.462 3.679 RESID 43 (E): H 6.519 6.519 8.400 -1.881 RESID 44 (Y): N 118.015 118.015 116.429 1.586 RESID 44 (Y): HA 5.269 5.269 4.800 0.469 RESID 44 (Y): C 174.125 174.125 174.242 -0.117 RESID 44 (Y): CA 56.891 56.891 56.910 -0.019 RESID 44 (Y): CB 42.521 42.521 42.710 -0.189 RESID 44 (Y): H 9.280 9.280 8.233 1.047 RESID 45 (Y): N 129.018 129.018 122.696 6.322 RESID 45 (Y): HA 4.232 4.232 4.162 0.070 RESID 45 (Y): C 174.497 174.497 173.161 1.336 RESID 45 (Y): CA 56.737 56.737 57.238 -0.501 RESID 45 (Y): CB 37.391 37.391 38.582 -1.191 RESID 45 (Y): H 8.957 8.957 8.228 0.729 RESID 46 (I): N 129.061 129.061 126.856 2.205 RESID 46 (I): HA 4.426 4.426 4.787 -0.361 RESID 46 (I): C 174.481 174.481 174.255 0.226 RESID 46 (I): CA 57.489 57.489 58.156 -0.667 RESID 46 (I): CB 39.811 39.811 39.971 -0.160 RESID 46 (I): H 8.515 8.515 7.397 1.118 RESID 47 (H): N 118.453 118.453 120.196 -1.743 RESID 47 (H): HA 4.875 4.875 4.793 0.082 RESID 47 (H): C 174.839 174.839 173.563 1.276 RESID 47 (H): CA 53.359 53.359 53.800 -0.441 RESID 47 (H): CB 31.391 31.391 32.830 -1.438 RESID 47 (H): H 7.801 7.801 8.026 -0.225 RESID 48 (Y): N 128.932 128.932 123.988 4.944 RESID 48 (Y): HA 3.771 3.771 4.402 -0.631 RESID 48 (Y): C 175.615 175.615 176.208 -0.593 RESID 48 (Y): CB 37.032 37.032 38.085 -1.053 RESID 48 (Y): H 7.993 7.993 8.580 -0.587 RESID 49 (A): N 125.452 125.452 126.850 -1.398 RESID 49 (A): HA 3.938 3.938 4.278 -0.340 RESID 49 (A): CA 53.492 53.492 53.475 0.017 RESID 49 (A): CB 18.151 18.151 19.274 -1.123 RESID 49 (A): H 7.840 7.840 8.417 -0.577 RESID 50 (G): C 175.101 175.101 173.690 1.411 RESID 50 (G): CA 45.555 45.555 44.844 0.710 RESID 51 (W): N 122.122 122.122 119.781 2.341 RESID 51 (W): HA 4.961 4.961 4.989 -0.028 RESID 51 (W): CA 55.104 55.104 55.666 -0.562 RESID 51 (W): CB 31.027 31.027 31.189 -0.162 RESID 51 (W): H 8.068 8.068 7.634 0.434 RESID 53 (K): HA 4.539 4.539 4.387 0.152 RESID 53 (K): C 178.251 178.251 177.215 1.036 RESID 53 (K): CA 58.133 58.133 57.595 0.538 RESID 53 (K): CB 32.157 32.157 32.371 -0.214 RESID 54 (N): N 117.944 117.944 118.201 -0.257 RESID 54 (N): HA 4.358 4.358 4.669 -0.311 RESID 54 (N): C 176.241 176.241 175.756 0.485 RESID 54 (N): CA 55.481 55.481 55.022 0.459 RESID 54 (N): CB 37.232 37.232 37.721 -0.489 RESID 54 (N): H 8.436 8.436 8.517 -0.081 RESID 55 (W): N 118.384 118.384 121.699 -3.315 RESID 55 (W): HA 4.736 4.736 4.480 0.256 RESID 55 (W): C 175.692 175.692 175.513 0.179 RESID 55 (W): CB 30.204 30.204 30.061 0.143 RESID 55 (W): H 7.625 7.625 7.719 -0.094 RESID 56 (D): N 121.933 121.933 117.508 4.425 RESID 56 (D): HA 4.857 4.857 3.850 1.007 RESID 56 (D): C 177.566 177.566 175.140 2.426 RESID 56 (D): CA 55.569 55.569 54.843 0.726 RESID 56 (D): CB 38.446 38.446 38.611 -0.165 RESID 56 (D): H 7.554 7.554 7.918 -0.364 RESID 57 (E): N 117.357 117.357 120.982 -3.625 RESID 57 (E): HA 4.833 4.833 4.547 0.286 RESID 57 (E): C 175.303 175.303 175.765 -0.462 RESID 57 (E): CA 54.857 54.857 54.909 -0.052 RESID 57 (E): H 7.735 7.735 7.677 0.058 RESID 58 (W): N 122.189 122.189 127.643 -5.454 RESID 58 (W): HA 5.326 5.326 4.901 0.425 RESID 58 (W): C 177.910 177.910 176.740 1.170 RESID 58 (W): CA 57.439 57.439 57.588 -0.149 RESID 58 (W): CB 29.712 29.712 29.790 -0.078 RESID 58 (W): H 8.842 8.842 8.128 0.714 RESID 59 (V): N 122.442 122.442 120.360 2.082 RESID 59 (V): HA 4.952 4.952 4.774 0.178 RESID 59 (V): CA 58.253 58.253 57.995 0.258 RESID 59 (V): CB 34.931 34.931 34.104 0.827 RESID 59 (V): H 10.069 10.069 8.481 1.588 RESID 60 (P): HA 5.031 5.031 4.960 0.071 RESID 60 (P): C 179.375 179.375 178.462 0.913 RESID 60 (P): CA 62.170 62.170 62.262 -0.092 RESID 60 (P): CB 32.840 32.840 33.239 -0.398 RESID 61 (E): N 118.470 118.470 120.532 -2.062 RESID 61 (E): HA 4.052 4.052 3.424 0.628 RESID 61 (E): C 176.610 176.610 178.258 -1.648 RESID 61 (E): CA 60.602 60.602 59.220 1.382 RESID 61 (E): H 8.645 8.645 9.073 -0.428 RESID 62 (N): N 109.601 109.601 117.621 -8.020 RESID 62 (N): HA 4.685 4.685 4.528 0.157 RESID 62 (N): C 177.270 177.270 176.497 0.773 RESID 62 (N): CA 55.397 55.397 55.736 -0.339 RESID 62 (N): CB 37.334 37.334 38.414 -1.080 RESID 62 (N): H 8.065 8.065 8.238 -0.173 RESID 63 (R): N 119.388 119.388 118.040 1.348 RESID 63 (R): HA 4.458 4.458 4.337 0.121 RESID 63 (R): C 173.722 173.722 174.834 -1.112 RESID 63 (R): CA 56.806 56.806 56.484 0.322 RESID 63 (R): CB 31.747 31.747 30.932 0.815 RESID 63 (R): H 8.186 8.186 7.686 0.500 RESID 64 (V): N 120.468 120.468 118.063 2.405 RESID 64 (V): HA 4.130 4.130 4.286 -0.156 RESID 64 (V): C 173.923 173.923 175.035 -1.112 RESID 64 (V): CA 62.217 62.217 61.269 0.948 RESID 64 (V): CB 32.316 32.316 33.748 -1.433 RESID 64 (V): H 7.736 7.736 7.102 0.634 RESID 65 (L): N 124.312 124.312 122.274 2.038 RESID 65 (L): HA 4.860 4.860 5.205 -0.345 RESID 65 (L): C 177.123 177.123 175.539 1.584 RESID 65 (L): CA 52.867 52.867 53.223 -0.356 RESID 65 (L): CB 45.672 45.672 45.509 0.163 RESID 65 (L): H 8.858 8.858 8.012 0.846 RESID 66 (K): N 119.103 119.103 118.346 0.757 RESID 66 (K): HA 4.565 4.565 4.473 0.092 RESID 66 (K): C 177.758 177.758 175.676 2.082 RESID 66 (K): CA 54.712 54.712 55.975 -1.263 RESID 66 (K): CB 33.144 33.144 33.105 0.039 RESID 66 (K): H 8.577 8.577 8.228 0.349 RESID 67 (Y): N 123.006 123.006 123.774 -0.768 RESID 67 (Y): HA 3.988 3.988 4.470 -0.482 RESID 67 (Y): C 174.536 174.536 174.066 0.470 RESID 67 (Y): CA 59.137 59.137 58.627 0.510 RESID 67 (Y): CB 38.155 38.155 38.792 -0.637 RESID 67 (Y): H 8.953 8.953 8.746 0.207 RESID 68 (N): N 124.241 124.241 125.024 -0.783 RESID 68 (N): HA 4.696 4.696 4.676 0.020 RESID 68 (N): C 175.073 175.073 174.284 0.789 RESID 68 (N): CA 51.472 51.472 51.649 -0.177 RESID 68 (N): CB 39.089 39.089 40.130 -1.041 RESID 68 (N): H 7.058 7.058 7.821 -0.763 RESID 69 (D): N 118.358 118.358 120.023 -1.665 RESID 69 (D): HA 4.202 4.202 4.145 0.057 RESID 69 (D): C 179.011 179.011 177.405 1.606 RESID 69 (D): CA 57.880 57.880 57.654 0.226 RESID 69 (D): CB 40.773 40.773 40.575 0.197 RESID 69 (D): H 8.531 8.531 8.799 -0.268 RESID 70 (D): N 119.894 119.894 119.403 0.491 RESID 70 (D): HA 4.308 4.308 4.448 -0.140 RESID 70 (D): C 179.533 179.533 177.893 1.640 RESID 70 (D): CA 57.543 57.543 56.809 0.734 RESID 70 (D): CB 40.329 40.329 41.019 -0.690 RESID 70 (D): H 8.169 8.169 8.276 -0.107 RESID 71 (N): N 119.689 119.689 118.735 0.954 RESID 71 (N): HA 4.620 4.620 4.423 0.197 RESID 71 (N): C 178.233 178.233 177.955 0.278 RESID 71 (N): CA 54.994 54.994 55.971 -0.977 RESID 71 (N): CB 38.119 38.119 38.694 -0.575 RESID 71 (N): H 8.651 8.651 8.870 -0.219 RESID 72 (V): N 123.638 123.638 120.257 3.381 RESID 72 (V): HA 3.352 3.352 3.532 -0.180 RESID 72 (V): C 179.176 179.176 177.014 2.162 RESID 72 (V): CA 67.294 67.294 66.859 0.435 RESID 72 (V): CB 31.643 31.643 31.367 0.276 RESID 72 (V): H 8.263 8.263 8.065 0.198 RESID 73 (K): N 121.004 121.004 120.469 0.535 RESID 73 (K): HA 4.047 4.047 4.171 -0.124 RESID 73 (K): C 179.704 179.704 179.001 0.703 RESID 73 (K): CA 59.880 59.880 59.414 0.466 RESID 73 (K): CB 31.849 31.849 32.098 -0.249 RESID 73 (K): H 7.765 7.765 7.635 0.130 RESID 74 (R): N 119.703 119.703 118.209 1.494 RESID 74 (R): HA 4.080 4.080 3.962 0.118 RESID 74 (R): C 178.575 178.575 178.529 0.046 RESID 74 (R): CA 58.979 58.979 59.584 -0.605 RESID 74 (R): CB 30.186 30.186 29.967 0.219 RESID 74 (R): H 7.674 7.674 7.824 -0.150 RESID 75 (R): N 119.121 119.121 120.413 -1.292 RESID 75 (R): HA 3.733 3.733 3.947 -0.214 RESID 75 (R): C 178.981 178.981 178.734 0.247 RESID 75 (R): CA 59.682 59.682 59.489 0.193 RESID 75 (R): CB 29.527 29.527 29.930 -0.403 RESID 75 (R): H 7.940 7.940 7.760 0.180 RESID 76 (Q): N 118.873 118.873 118.030 0.843 RESID 76 (Q): HA 4.025 4.025 3.977 0.048 RESID 76 (Q): C 179.079 179.079 178.487 0.592 RESID 76 (Q): CA 58.707 58.707 58.939 -0.232 RESID 76 (Q): CB 28.602 28.602 28.548 0.054 RESID 76 (Q): H 8.017 8.017 8.088 -0.071 RESID 77 (E): N 120.708 120.708 121.216 -0.508 RESID 77 (E): C 179.953 179.953 178.935 1.018 RESID 77 (E): CA 59.043 59.043 58.988 0.055 RESID 77 (E): CB 29.592 29.592 29.340 0.251 RESID 77 (E): H 8.316 8.316 8.140 0.176 RESID 78 (L): N 120.223 120.223 119.988 0.235 RESID 78 (L): HA 4.106 4.106 3.964 0.142 RESID 78 (L): C 179.669 179.669 178.894 0.775 RESID 78 (L): CA 57.698 57.698 57.817 -0.119 RESID 78 (L): CB 42.123 42.123 41.645 0.478 RESID 78 (L): H 8.208 8.208 8.539 -0.331 RESID 79 (A): N 120.746 120.746 121.885 -1.139 RESID 79 (A): HA 4.060 4.060 3.945 0.115 RESID 79 (A): C 180.416 180.416 179.773 0.643 RESID 79 (A): CA 54.592 54.592 55.274 -0.682 RESID 79 (A): CB 18.039 18.039 17.992 0.046 RESID 79 (A): H 7.799 7.799 8.509 -0.710 RESID 80 (R): N 117.793 117.793 118.136 -0.343 RESID 80 (R): HA 4.191 4.191 4.001 0.190 RESID 80 (R): C 179.041 179.041 179.059 -0.018 RESID 80 (R): CA 58.248 58.248 59.087 -0.839 RESID 80 (R): CB 30.299 30.299 29.840 0.459 RESID 80 (R): H 7.735 7.735 7.750 -0.015 RESID 81 (Q): N 118.900 118.900 118.290 0.610 RESID 81 (Q): HA 4.218 4.218 4.081 0.137 RESID 81 (Q): C 177.856 177.856 177.886 -0.030 RESID 81 (Q): CA 57.577 57.577 58.387 -0.810 RESID 81 (Q): CB 28.999 28.999 28.546 0.453 RESID 81 (Q): H 8.019 8.019 7.675 0.344 RESID 82 (C): N 116.462 116.462 117.664 -1.202 RESID 82 (C): HA 4.548 4.548 4.153 0.395 RESID 82 (C): C 175.656 175.656 177.148 -1.492 RESID 82 (C): CA 59.732 59.732 61.257 -1.524 RESID 82 (C): CB 28.195 28.195 27.363 0.832 RESID 82 (C): H 8.059 8.059 8.176 -0.117 RESID 83 (G): N 109.160 109.160 107.392 1.768 RESID 83 (G): H 8.000 8.000 7.887 0.113 N HA C CA CB H RESID 3 (Y): 2.004 -0.740 2.551 0.912 -1.350 0.179 RESID 4 (S): 1.389 -0.203 1.124 0.783 -1.218 0.139 RESID 5 (T): -1.346 0.156 0.770 -0.976 0.915 -0.227 RESID 6 (G): 0.174 ----- 0.823 0.436 ----- 0.309 RESID 7 (T): -1.350 0.215 0.720 -0.228 0.988 -0.092 RESID 8 (D): -5.326 0.107 0.257 -0.020 -0.472 0.458 RESID 9 (A): -4.909 0.185 0.388 -0.271 1.528 -0.284 RESID 10 (N): -0.942 0.274 -0.353 -1.269 0.407 -0.398 RESID 11 (T): 0.730 0.218 0.106 -1.683 0.669 0.103 RESID 12 (L): 0.988 -0.436 1.328 1.845 0.768 -0.039 RESID 13 (F): -3.137 0.068 0.175 -1.859 -1.028 0.006 RESID 14 (V): -8.429 0.393 0.483 -1.398 0.534 -0.516 RESID 15 (D): -4.460 -0.366 0.970 1.442 -0.762 -0.506 RESID 16 (G): 0.191 ----- 0.136 0.108 ----- 0.114 RESID 17 (E): 2.551 -0.372 1.059 2.401 0.051 0.522 RESID 18 (R): 1.163 0.410 0.675 -0.324 -0.405 -0.117 RESID 19 (V): 1.322 0.201 0.941 0.200 0.458 0.583 RESID 20 (L): 0.935 -0.050 0.214 -0.261 -1.529 0.554 RESID 21 (C): -0.942 0.383 0.983 0.859 1.048 0.268 RESID 22 (F): 1.444 0.085 4.055 3.015 1.141 0.717 RESID 23 (H): 1.260 ----- ----- ----- ----- 0.365 RESID 25 (P): ----- ----- -0.850 ----- ----- ----- RESID 26 (L): 1.491 -0.008 0.135 -0.135 -0.561 -0.818 RESID 27 (I): -3.792 -0.305 0.579 -1.061 2.213 -0.510 RESID 28 (Y): -2.417 -0.266 1.279 0.609 0.930 0.248 RESID 29 (E): 0.173 -0.032 1.200 1.266 -1.806 -0.143 RESID 30 (A): 1.790 0.286 1.222 0.388 1.541 0.485 RESID 31 (K): 3.115 0.363 1.160 0.228 -0.279 0.938 RESID 32 (V): 0.470 -0.760 0.972 1.220 1.553 -0.367 RESID 33 (L): -1.998 0.330 1.764 -1.013 0.850 1.258 RESID 34 (K): 3.519 0.222 1.317 -0.191 2.991 0.053 RESID 35 (T): 2.095 0.501 0.976 2.284 1.335 0.792 RESID 36 (K): -0.357 0.056 ----- 1.621 0.586 0.294 RESID 37 (P): ----- -0.212 0.230 0.867 0.680 ----- RESID 38 (D): -3.691 0.054 0.966 -1.089 -0.946 0.070 RESID 39 (A): 4.212 -0.241 1.371 -0.155 -0.454 -0.220 RESID 40 (T): -0.041 -0.330 ----- -1.067 1.471 -0.046 RESID 41 (P): ----- -0.718 -0.479 0.323 2.533 ----- RESID 42 (V): 2.993 -0.737 1.708 4.675 -1.611 -0.015 RESID 43 (E): 1.001 0.810 0.802 -1.395 3.679 -1.881 RESID 44 (Y): 1.586 0.469 -0.117 -0.019 -0.189 1.047 RESID 45 (Y): 6.322 0.070 1.336 -0.501 -1.191 0.729 RESID 46 (I): 2.205 -0.361 0.226 -0.667 -0.160 1.118 RESID 47 (H): -1.743 0.082 1.276 -0.441 -1.438 -0.225 RESID 48 (Y): 4.944 -0.631 -0.593 ----- -1.053 -0.587 RESID 49 (A): -1.398 -0.340 ----- 0.017 -1.123 -0.577 RESID 50 (G): ----- ----- 1.411 0.710 ----- ----- RESID 51 (W): 2.341 -0.028 ----- -0.562 -0.162 0.434 RESID 53 (K): ----- 0.152 1.036 0.538 -0.214 ----- RESID 54 (N): -0.257 -0.311 0.485 0.459 -0.489 -0.081 RESID 55 (W): -3.315 0.256 0.179 ----- 0.143 -0.094 RESID 56 (D): 4.425 1.007 2.426 0.726 -0.165 -0.364 RESID 57 (E): -3.625 0.286 -0.462 -0.052 ----- 0.058 RESID 58 (W): -5.454 0.425 1.170 -0.149 -0.078 0.714 RESID 59 (V): 2.082 0.178 ----- 0.258 0.827 1.588 RESID 60 (P): ----- 0.071 0.913 -0.092 -0.398 ----- RESID 61 (E): -2.062 0.628 -1.648 1.382 ----- -0.428 RESID 62 (N): -8.020 0.157 0.773 -0.339 -1.080 -0.173 RESID 63 (R): 1.348 0.121 -1.112 0.322 0.815 0.500 RESID 64 (V): 2.405 -0.156 -1.112 0.948 -1.433 0.634 RESID 65 (L): 2.038 -0.345 1.584 -0.356 0.163 0.846 RESID 66 (K): 0.757 0.092 2.082 -1.263 0.039 0.349 RESID 67 (Y): -0.768 -0.482 0.470 0.510 -0.637 0.207 RESID 68 (N): -0.783 0.020 0.789 -0.177 -1.041 -0.763 RESID 69 (D): -1.665 0.057 1.606 0.226 0.197 -0.268 RESID 70 (D): 0.491 -0.140 1.640 0.734 -0.690 -0.107 RESID 71 (N): 0.954 0.197 0.278 -0.977 -0.575 -0.219 RESID 72 (V): 3.381 -0.180 2.162 0.435 0.276 0.198 RESID 73 (K): 0.535 -0.124 0.703 0.466 -0.249 0.130 RESID 74 (R): 1.494 0.118 0.046 -0.605 0.219 -0.150 RESID 75 (R): -1.292 -0.214 0.247 0.193 -0.403 0.180 RESID 76 (Q): 0.843 0.048 0.592 -0.232 0.054 -0.071 RESID 77 (E): -0.508 ----- 1.018 0.055 0.251 0.176 RESID 78 (L): 0.235 0.142 0.775 -0.119 0.478 -0.331 RESID 79 (A): -1.139 0.115 0.643 -0.682 0.046 -0.710 RESID 80 (R): -0.343 0.190 -0.018 -0.839 0.459 -0.015 RESID 81 (Q): 0.610 0.137 -0.030 -0.810 0.453 0.344 RESID 82 (C): -1.202 0.395 -1.492 -1.524 0.832 -0.117 RESID 83 (G): 1.768 ----- ----- ----- ----- 0.113 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 74 Average Difference: -0.031 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 77 Average Difference: -0.047 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 73 Average Difference: -0.727 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 75 Average Difference: -0.115 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 72 Average Difference: -0.118 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 74 Average Difference: -0.084 +/- 0.535 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 119.047 1.078 RESID 2 (N): C 175.418 175.418 175.162 0.256 RESID 2 (N): CA 53.057 53.057 53.051 0.006 RESID 2 (N): CB 38.892 38.892 39.283 -0.391 RESID 2 (N): H 8.437 8.437 8.071 0.366 RESID 3 (Y): N 120.873 120.873 121.671 -0.798 RESID 3 (Y): HA 4.584 4.584 4.234 0.350 RESID 3 (Y): C 176.500 176.500 175.108 1.392 RESID 3 (Y): CA 58.017 58.017 60.209 -2.192 RESID 3 (Y): CB 38.877 38.877 38.668 0.209 RESID 3 (Y): H 8.139 8.139 8.668 -0.529 RESID 4 (S): N 117.320 117.320 111.686 5.634 RESID 4 (S): HA 4.515 4.515 4.214 0.301 RESID 4 (S): C 175.362 175.362 174.803 0.559 RESID 4 (S): CA 58.305 58.305 59.343 -1.038 RESID 4 (S): CB 64.126 64.126 63.235 0.891 RESID 4 (S): H 8.298 8.298 7.940 0.358 RESID 5 (T): N 115.184 115.184 116.451 -1.267 RESID 5 (T): HA 4.379 4.379 4.223 0.156 RESID 5 (T): C 175.905 175.905 175.199 0.706 RESID 5 (T): CA 62.094 62.094 64.240 -2.146 RESID 5 (T): CB 69.904 69.904 69.306 0.598 RESID 5 (T): H 8.213 8.213 8.338 -0.125 RESID 6 (G): N 111.050 111.050 107.974 3.076 RESID 6 (G): C 175.087 175.087 172.798 2.289 RESID 6 (G): CA 45.467 45.467 44.622 0.845 RESID 6 (G): H 8.410 8.410 7.686 0.724 RESID 7 (T): N 113.255 113.255 114.402 -1.147 RESID 7 (T): HA 4.312 4.312 4.241 0.071 RESID 7 (T): C 174.990 174.990 173.583 1.407 RESID 7 (T): CA 61.878 61.878 62.729 -0.851 RESID 7 (T): CB 69.940 69.940 69.252 0.688 RESID 7 (T): H 8.080 8.080 7.976 0.104 RESID 8 (D): N 122.616 122.616 124.770 -2.154 RESID 8 (D): HA 4.599 4.599 4.662 -0.063 RESID 8 (D): C 176.378 176.378 174.946 1.432 RESID 8 (D): CA 54.525 54.525 53.471 1.054 RESID 8 (D): CB 41.231 41.231 40.323 0.908 RESID 8 (D): H 8.369 8.369 8.274 0.095 RESID 9 (A): N 123.931 123.931 124.451 -0.520 RESID 9 (A): HA 4.331 4.331 4.376 -0.045 RESID 9 (A): C 177.962 177.962 177.339 0.623 RESID 9 (A): CA 52.445 52.445 52.334 0.111 RESID 9 (A): CB 19.659 19.659 19.590 0.069 RESID 9 (A): H 8.185 8.185 8.358 -0.173 RESID 10 (N): N 118.378 118.378 119.063 -0.685 RESID 10 (N): HA 4.781 4.781 4.534 0.247 RESID 10 (N): C 175.933 175.933 175.618 0.315 RESID 10 (N): CA 53.350 53.350 54.576 -1.226 RESID 10 (N): CB 39.109 39.109 38.706 0.403 RESID 10 (N): H 8.487 8.487 8.817 -0.330 RESID 11 (T): N 110.937 110.937 110.468 0.469 RESID 11 (T): HA 4.583 4.583 4.414 0.169 RESID 11 (T): C 175.234 175.234 175.097 0.137 RESID 11 (T): CA 60.530 60.530 61.811 -1.281 RESID 11 (T): CB 70.412 70.412 70.281 0.131 RESID 11 (T): H 7.678 7.678 7.760 -0.082 RESID 12 (L): N 122.990 122.990 120.835 2.155 RESID 12 (L): HA 3.831 3.831 4.386 -0.555 RESID 12 (L): C 177.132 177.132 176.366 0.766 RESID 12 (L): CA 57.409 57.409 54.657 2.752 RESID 12 (L): CB 42.609 42.609 41.921 0.688 RESID 12 (L): H 8.671 8.671 8.594 0.077 RESID 13 (F): N 114.740 114.740 118.853 -4.113 RESID 13 (F): HA 5.100 5.100 4.577 0.523 RESID 13 (F): C 175.366 175.366 175.713 -0.347 RESID 13 (F): CA 55.102 55.102 57.468 -2.366 RESID 13 (F): CB 40.461 40.461 40.573 -0.112 RESID 13 (F): H 7.488 7.488 7.536 -0.048 RESID 14 (V): N 113.431 113.431 123.230 -9.799 RESID 14 (V): HA 4.910 4.910 4.504 0.406 RESID 14 (V): C 175.633 175.633 175.251 0.382 RESID 14 (V): CA 58.834 58.834 60.324 -1.490 RESID 14 (V): CB 35.939 35.939 35.457 0.482 RESID 14 (V): H 8.372 8.372 8.406 -0.034 RESID 15 (D): N 120.209 120.209 124.426 -4.217 RESID 15 (D): HA 3.941 3.941 4.471 -0.530 RESID 15 (D): C 178.375 178.375 177.519 0.856 RESID 15 (D): CA 56.493 56.493 54.721 1.772 RESID 15 (D): CB 39.856 39.856 40.611 -0.755 RESID 15 (D): H 8.068 8.068 8.610 -0.542 RESID 16 (G): N 112.740 112.740 111.140 1.600 RESID 16 (G): C 174.478 174.478 173.560 0.918 RESID 16 (G): CA 45.060 45.060 45.082 -0.022 RESID 16 (G): H 9.158 9.158 9.231 -0.073 RESID 17 (E): N 124.150 124.150 120.943 3.207 RESID 17 (E): HA 3.995 3.995 4.409 -0.414 RESID 17 (E): C 176.445 176.445 175.818 0.627 RESID 17 (E): CA 57.773 57.773 54.940 2.833 RESID 17 (E): CB 31.378 31.378 31.540 -0.162 RESID 17 (E): H 8.234 8.234 7.652 0.582 RESID 18 (R): N 127.394 127.394 122.271 5.123 RESID 18 (R): HA 4.648 4.648 4.268 0.380 RESID 18 (R): C 175.783 175.783 175.624 0.159 RESID 18 (R): CA 56.400 56.400 57.176 -0.776 RESID 18 (R): CB 30.190 30.190 30.401 -0.211 RESID 18 (R): H 8.447 8.447 8.477 -0.030 RESID 19 (V): N 120.632 120.632 119.357 1.275 RESID 19 (V): HA 4.889 4.889 4.437 0.452 RESID 19 (V): C 174.662 174.662 173.455 1.207 RESID 19 (V): CA 59.728 59.728 61.366 -1.638 RESID 19 (V): CB 35.761 35.761 36.483 -0.722 RESID 19 (V): H 8.633 8.633 8.311 0.322 RESID 20 (L): N 119.290 119.290 124.965 -5.675 RESID 20 (L): HA 5.016 5.016 5.127 -0.111 RESID 20 (L): C 175.847 175.847 175.234 0.613 RESID 20 (L): CA 53.232 53.232 53.635 -0.403 RESID 20 (L): CB 43.781 43.781 44.488 -0.707 RESID 20 (L): H 8.417 8.417 8.341 0.076 RESID 21 (C): N 121.012 121.012 123.049 -2.037 RESID 21 (C): HA 5.329 5.329 4.852 0.477 RESID 21 (C): C 175.318 175.318 174.034 1.284 RESID 21 (C): CA 57.557 57.557 56.690 0.868 RESID 21 (C): CB 30.411 30.411 28.623 1.788 RESID 21 (C): H 9.277 9.277 8.731 0.546 RESID 22 (F): N 128.509 128.509 126.318 2.191 RESID 22 (F): HA 5.062 5.062 5.010 0.052 RESID 22 (F): C 178.020 178.020 174.258 3.762 RESID 22 (F): CA 59.627 59.627 56.126 3.501 RESID 22 (F): CB 41.010 41.010 40.407 0.603 RESID 22 (F): H 9.132 9.132 8.267 0.865 RESID 23 (H): N 123.679 123.679 114.520 9.159 RESID 23 (H): H 9.025 9.025 8.576 0.449 RESID 25 (P): C 175.882 175.882 176.037 -0.155 RESID 26 (L): N 117.460 117.460 119.655 -2.195 RESID 26 (L): HA 4.524 4.524 4.520 0.004 RESID 26 (L): C 174.366 174.366 174.796 -0.430 RESID 26 (L): CA 53.718 53.718 53.638 0.080 RESID 26 (L): CB 44.651 44.651 45.596 -0.945 RESID 26 (L): H 6.785 6.785 7.420 -0.635 RESID 27 (I): N 116.195 116.195 120.157 -3.962 RESID 27 (I): HA 3.887 3.887 4.269 -0.382 RESID 27 (I): C 175.349 175.349 174.631 0.718 RESID 27 (I): CA 60.413 60.413 60.741 -0.328 RESID 27 (I): CB 40.147 40.147 38.891 1.256 RESID 27 (I): H 7.404 7.404 8.167 -0.763 RESID 28 (Y): N 124.078 124.078 125.873 -1.795 RESID 28 (Y): HA 4.609 4.609 4.852 -0.243 RESID 28 (Y): C 176.170 176.170 174.951 1.219 RESID 28 (Y): CA 56.903 56.903 56.550 0.353 RESID 28 (Y): CB 42.572 42.572 40.959 1.613 RESID 28 (Y): H 8.608 8.608 8.292 0.316 RESID 29 (E): N 121.988 121.988 121.815 0.173 RESID 29 (E): HA 4.495 4.495 4.493 0.002 RESID 29 (E): C 176.429 176.429 175.346 1.083 RESID 29 (E): CA 57.703 57.703 56.605 1.099 RESID 29 (E): CB 29.381 29.381 31.177 -1.796 RESID 29 (E): H 8.779 8.779 8.913 -0.134 RESID 30 (A): N 128.879 128.879 126.454 2.425 RESID 30 (A): HA 4.888 4.888 4.770 0.118 RESID 30 (A): C 176.037 176.037 174.695 1.342 RESID 30 (A): CA 51.500 51.500 51.096 0.404 RESID 30 (A): CB 24.469 24.469 22.981 1.488 RESID 30 (A): H 9.039 9.039 8.781 0.258 RESID 31 (K): N 121.450 121.450 118.717 2.733 RESID 31 (K): HA 5.108 5.108 4.836 0.272 RESID 31 (K): C 175.578 175.578 174.412 1.166 RESID 31 (K): CA 54.700 54.700 55.127 -0.427 RESID 31 (K): CB 36.978 36.978 37.005 -0.027 RESID 31 (K): H 8.654 8.654 7.717 0.937 RESID 32 (V): N 124.316 124.316 124.634 -0.318 RESID 32 (V): HA 3.807 3.807 4.589 -0.782 RESID 32 (V): C 177.221 177.221 175.910 1.311 RESID 32 (V): CA 63.257 63.257 62.654 0.603 RESID 32 (V): CB 32.335 32.335 31.332 1.003 RESID 32 (V): H 8.133 8.133 8.327 -0.194 RESID 33 (L): N 128.950 128.950 130.215 -1.265 RESID 33 (L): HA 4.553 4.553 4.627 -0.074 RESID 33 (L): C 177.928 177.928 175.801 2.127 RESID 33 (L): CA 55.903 55.903 55.485 0.418 RESID 33 (L): CB 43.621 43.621 43.672 -0.051 RESID 33 (L): H 9.819 9.819 8.622 1.197 RESID 34 (K): N 115.715 115.715 116.957 -1.242 RESID 34 (K): HA 4.841 4.841 4.588 0.253 RESID 34 (K): C 175.536 175.536 174.290 1.246 RESID 34 (K): CA 55.223 55.223 55.848 -0.625 RESID 34 (K): CB 37.335 37.335 35.963 1.372 RESID 34 (K): H 7.568 7.568 7.580 -0.012 RESID 35 (T): N 117.005 117.005 117.299 -0.294 RESID 35 (T): HA 5.080 5.080 4.648 0.432 RESID 35 (T): C 174.281 174.281 173.201 1.080 RESID 35 (T): CA 62.383 62.383 60.249 2.134 RESID 35 (T): CB 71.987 71.987 70.408 1.579 RESID 35 (T): H 9.155 9.155 8.451 0.704 RESID 36 (K): N 125.603 125.603 127.577 -1.974 RESID 36 (K): HA 4.907 4.907 4.831 0.076 RESID 36 (K): CA 53.862 53.862 52.393 1.469 RESID 36 (K): CB 34.022 34.022 33.363 0.659 RESID 36 (K): H 8.846 8.846 8.378 0.468 RESID 37 (P): HA 4.416 4.416 4.587 -0.171 RESID 37 (P): C 176.509 176.509 176.363 0.146 RESID 37 (P): CA 64.125 64.125 63.060 1.065 RESID 37 (P): CB 32.454 32.454 31.793 0.661 RESID 38 (D): N 115.739 115.739 119.145 -3.406 RESID 38 (D): HA 4.567 4.567 4.710 -0.143 RESID 38 (D): C 176.196 176.196 175.297 0.899 RESID 38 (D): CA 53.325 53.325 54.530 -1.205 RESID 38 (D): CB 40.048 40.048 39.870 0.178 RESID 38 (D): H 8.551 8.551 8.325 0.226 RESID 39 (A): N 124.181 124.181 120.422 3.759 RESID 39 (A): HA 4.316 4.316 4.538 -0.222 RESID 39 (A): C 176.207 176.207 174.791 1.416 RESID 39 (A): CA 51.618 51.618 51.829 -0.211 RESID 39 (A): CB 20.921 20.921 21.347 -0.426 RESID 39 (A): H 7.046 7.046 7.161 -0.115 RESID 40 (T): N 113.038 113.038 113.301 -0.263 RESID 40 (T): HA 4.482 4.482 4.794 -0.312 RESID 40 (T): CA 58.212 58.212 59.402 -1.190 RESID 40 (T): CB 71.279 71.279 69.667 1.612 RESID 40 (T): H 8.078 8.078 8.117 -0.039 RESID 41 (P): HA 4.022 4.022 4.787 -0.765 RESID 41 (P): C 174.649 174.649 174.709 -0.060 RESID 41 (P): CA 63.246 63.246 62.924 0.322 RESID 41 (P): CB 35.350 35.350 32.548 2.802 RESID 42 (V): N 120.912 120.912 118.281 2.631 RESID 42 (V): HA 3.523 3.523 4.217 -0.694 RESID 42 (V): C 175.393 175.393 173.853 1.540 RESID 42 (V): CA 64.893 64.893 60.425 4.468 RESID 42 (V): CB 32.376 32.376 34.357 -1.981 RESID 42 (V): H 8.174 8.174 8.247 -0.073 RESID 43 (E): N 120.415 120.415 119.471 0.944 RESID 43 (E): HA 5.393 5.393 4.963 0.430 RESID 43 (E): C 175.079 175.079 174.530 0.549 RESID 43 (E): CA 53.700 53.700 54.708 -1.008 RESID 43 (E): CB 35.141 35.141 31.713 3.428 RESID 43 (E): H 6.519 6.519 8.326 -1.807 RESID 44 (Y): N 118.015 118.015 116.520 1.495 RESID 44 (Y): HA 5.269 5.269 4.862 0.407 RESID 44 (Y): C 174.125 174.125 174.748 -0.623 RESID 44 (Y): CA 56.891 56.891 56.961 -0.070 RESID 44 (Y): CB 42.521 42.521 42.688 -0.167 RESID 44 (Y): H 9.280 9.280 8.294 0.986 RESID 45 (Y): N 129.018 129.018 124.119 4.899 RESID 45 (Y): HA 4.232 4.232 4.419 -0.187 RESID 45 (Y): C 174.497 174.497 173.754 0.743 RESID 45 (Y): CA 56.737 56.737 57.905 -1.168 RESID 45 (Y): CB 37.391 37.391 38.380 -0.989 RESID 45 (Y): H 8.957 8.957 9.111 -0.154 RESID 46 (I): N 129.061 129.061 127.818 1.243 RESID 46 (I): HA 4.426 4.426 4.465 -0.039 RESID 46 (I): C 174.481 174.481 173.920 0.561 RESID 46 (I): CA 57.489 57.489 58.798 -1.309 RESID 46 (I): CB 39.811 39.811 40.462 -0.650 RESID 46 (I): H 8.515 8.515 7.681 0.834 RESID 47 (H): N 118.453 118.453 122.505 -4.052 RESID 47 (H): HA 4.875 4.875 4.787 0.088 RESID 47 (H): C 174.839 174.839 173.083 1.756 RESID 47 (H): CA 53.359 53.359 53.716 -0.357 RESID 47 (H): CB 31.391 31.391 32.629 -1.238 RESID 47 (H): H 7.801 7.801 7.733 0.068 RESID 48 (Y): N 128.932 128.932 122.372 6.560 RESID 48 (Y): HA 3.771 3.771 4.619 -0.848 RESID 48 (Y): C 175.615 175.615 176.123 -0.508 RESID 48 (Y): CB 37.032 37.032 38.509 -1.477 RESID 48 (Y): H 7.993 7.993 8.787 -0.794 RESID 49 (A): N 125.452 125.452 126.583 -1.131 RESID 49 (A): HA 3.938 3.938 4.445 -0.507 RESID 49 (A): CA 53.492 53.492 53.505 -0.013 RESID 49 (A): CB 18.151 18.151 19.456 -1.305 RESID 49 (A): H 7.840 7.840 8.715 -0.875 RESID 50 (G): C 175.101 175.101 173.564 1.537 RESID 50 (G): CA 45.555 45.555 44.833 0.722 RESID 51 (W): N 122.122 122.122 119.100 3.022 RESID 51 (W): HA 4.961 4.961 4.795 0.166 RESID 51 (W): CA 55.104 55.104 55.479 -0.375 RESID 51 (W): CB 31.027 31.027 30.970 0.057 RESID 51 (W): H 8.068 8.068 7.575 0.493 RESID 53 (K): HA 4.539 4.539 4.306 0.233 RESID 53 (K): C 178.251 178.251 177.700 0.551 RESID 53 (K): CA 58.133 58.133 57.966 0.167 RESID 53 (K): CB 32.157 32.157 32.430 -0.273 RESID 54 (N): N 117.944 117.944 119.140 -1.196 RESID 54 (N): HA 4.358 4.358 4.693 -0.335 RESID 54 (N): C 176.241 176.241 175.795 0.446 RESID 54 (N): CA 55.481 55.481 54.893 0.588 RESID 54 (N): CB 37.232 37.232 37.793 -0.561 RESID 54 (N): H 8.436 8.436 8.670 -0.234 RESID 55 (W): N 118.384 118.384 118.091 0.293 RESID 55 (W): HA 4.736 4.736 4.499 0.237 RESID 55 (W): C 175.692 175.692 175.541 0.151 RESID 55 (W): CB 30.204 30.204 29.468 0.736 RESID 55 (W): H 7.625 7.625 7.729 -0.104 RESID 56 (D): N 121.933 121.933 117.018 4.915 RESID 56 (D): HA 4.857 4.857 3.357 1.500 RESID 56 (D): C 177.566 177.566 174.885 2.681 RESID 56 (D): CA 55.569 55.569 54.714 0.855 RESID 56 (D): CB 38.446 38.446 38.720 -0.274 RESID 56 (D): H 7.554 7.554 7.851 -0.297 RESID 57 (E): N 117.357 117.357 120.570 -3.213 RESID 57 (E): HA 4.833 4.833 4.308 0.525 RESID 57 (E): C 175.303 175.303 175.905 -0.602 RESID 57 (E): CA 54.857 54.857 55.333 -0.476 RESID 57 (E): H 7.735 7.735 7.594 0.141 RESID 58 (W): N 122.189 122.189 127.095 -4.906 RESID 58 (W): HA 5.326 5.326 5.008 0.318 RESID 58 (W): C 177.910 177.910 176.700 1.210 RESID 58 (W): CA 57.439 57.439 56.764 0.675 RESID 58 (W): CB 29.712 29.712 29.507 0.205 RESID 58 (W): H 8.842 8.842 7.925 0.917 RESID 59 (V): N 122.442 122.442 121.031 1.411 RESID 59 (V): HA 4.952 4.952 4.685 0.267 RESID 59 (V): CA 58.253 58.253 57.948 0.305 RESID 59 (V): CB 34.931 34.931 33.628 1.303 RESID 59 (V): H 10.069 10.069 8.214 1.855 RESID 60 (P): HA 5.031 5.031 4.956 0.075 RESID 60 (P): C 179.375 179.375 177.719 1.656 RESID 60 (P): CA 62.170 62.170 62.072 0.098 RESID 60 (P): CB 32.840 32.840 32.893 -0.053 RESID 61 (E): N 118.470 118.470 122.031 -3.561 RESID 61 (E): HA 4.052 4.052 3.587 0.465 RESID 61 (E): C 176.610 176.610 178.468 -1.858 RESID 61 (E): CA 60.602 60.602 59.149 1.453 RESID 61 (E): H 8.645 8.645 8.737 -0.092 RESID 62 (N): N 109.601 109.601 117.161 -7.560 RESID 62 (N): HA 4.685 4.685 4.557 0.128 RESID 62 (N): C 177.270 177.270 176.719 0.551 RESID 62 (N): CA 55.397 55.397 55.932 -0.535 RESID 62 (N): CB 37.334 37.334 38.276 -0.942 RESID 62 (N): H 8.065 8.065 8.573 -0.508 RESID 63 (R): N 119.388 119.388 119.037 0.351 RESID 63 (R): HA 4.458 4.458 4.231 0.227 RESID 63 (R): C 173.722 173.722 174.524 -0.802 RESID 63 (R): CA 56.806 56.806 55.988 0.818 RESID 63 (R): CB 31.747 31.747 30.543 1.204 RESID 63 (R): H 8.186 8.186 7.680 0.506 RESID 64 (V): N 120.468 120.468 117.824 2.644 RESID 64 (V): HA 4.130 4.130 4.100 0.030 RESID 64 (V): C 173.923 173.923 175.030 -1.107 RESID 64 (V): CA 62.217 62.217 61.248 0.968 RESID 64 (V): CB 32.316 32.316 33.582 -1.266 RESID 64 (V): H 7.736 7.736 7.290 0.446 RESID 65 (L): N 124.312 124.312 127.038 -2.726 RESID 65 (L): HA 4.860 4.860 5.007 -0.147 RESID 65 (L): C 177.123 177.123 175.185 1.938 RESID 65 (L): CA 52.867 52.867 52.871 -0.004 RESID 65 (L): CB 45.672 45.672 46.726 -1.054 RESID 65 (L): H 8.858 8.858 8.462 0.396 RESID 66 (K): N 119.103 119.103 125.491 -6.388 RESID 66 (K): HA 4.565 4.565 4.316 0.249 RESID 66 (K): C 177.758 177.758 175.726 2.032 RESID 66 (K): CA 54.712 54.712 56.914 -2.202 RESID 66 (K): CB 33.144 33.144 33.248 -0.104 RESID 66 (K): H 8.577 8.577 8.629 -0.052 RESID 67 (Y): N 123.006 123.006 124.814 -1.808 RESID 67 (Y): HA 3.988 3.988 4.515 -0.527 RESID 67 (Y): C 174.536 174.536 174.481 0.055 RESID 67 (Y): CA 59.137 59.137 59.040 0.097 RESID 67 (Y): CB 38.155 38.155 38.698 -0.543 RESID 67 (Y): H 8.953 8.953 8.685 0.268 RESID 68 (N): N 124.241 124.241 125.879 -1.638 RESID 68 (N): HA 4.696 4.696 4.604 0.092 RESID 68 (N): C 175.073 175.073 174.394 0.679 RESID 68 (N): CA 51.472 51.472 51.932 -0.460 RESID 68 (N): CB 39.089 39.089 40.917 -1.828 RESID 68 (N): H 7.058 7.058 8.069 -1.011 RESID 69 (D): N 118.358 118.358 123.393 -5.035 RESID 69 (D): HA 4.202 4.202 4.114 0.088 RESID 69 (D): C 179.011 179.011 176.997 2.014 RESID 69 (D): CA 57.880 57.880 57.125 0.755 RESID 69 (D): CB 40.773 40.773 40.271 0.502 RESID 69 (D): H 8.531 8.531 8.762 -0.231 RESID 70 (D): N 119.894 119.894 119.562 0.332 RESID 70 (D): HA 4.308 4.308 4.382 -0.074 RESID 70 (D): C 179.533 179.533 178.154 1.379 RESID 70 (D): CA 57.543 57.543 56.887 0.656 RESID 70 (D): CB 40.329 40.329 41.213 -0.884 RESID 70 (D): H 8.169 8.169 8.006 0.163 RESID 71 (N): N 119.689 119.689 118.152 1.537 RESID 71 (N): HA 4.620 4.620 4.475 0.145 RESID 71 (N): C 178.233 178.233 177.984 0.249 RESID 71 (N): CA 54.994 54.994 55.780 -0.786 RESID 71 (N): CB 38.119 38.119 38.280 -0.161 RESID 71 (N): H 8.651 8.651 7.779 0.872 RESID 72 (V): N 123.638 123.638 120.800 2.838 RESID 72 (V): HA 3.352 3.352 3.619 -0.267 RESID 72 (V): C 179.176 179.176 177.416 1.760 RESID 72 (V): CA 67.294 67.294 66.739 0.555 RESID 72 (V): CB 31.643 31.643 31.429 0.214 RESID 72 (V): H 8.263 8.263 8.243 0.020 RESID 73 (K): N 121.004 121.004 120.518 0.486 RESID 73 (K): HA 4.047 4.047 4.201 -0.154 RESID 73 (K): C 179.704 179.704 179.014 0.690 RESID 73 (K): CA 59.880 59.880 59.107 0.773 RESID 73 (K): CB 31.849 31.849 32.044 -0.195 RESID 73 (K): H 7.765 7.765 7.864 -0.099 RESID 74 (R): N 119.703 119.703 118.403 1.300 RESID 74 (R): HA 4.080 4.080 3.970 0.110 RESID 74 (R): C 178.575 178.575 178.606 -0.031 RESID 74 (R): CA 58.979 58.979 59.611 -0.632 RESID 74 (R): CB 30.186 30.186 29.997 0.189 RESID 74 (R): H 7.674 7.674 7.768 -0.094 RESID 75 (R): N 119.121 119.121 120.629 -1.508 RESID 75 (R): HA 3.733 3.733 3.902 -0.169 RESID 75 (R): C 178.981 178.981 178.553 0.428 RESID 75 (R): CA 59.682 59.682 59.840 -0.158 RESID 75 (R): CB 29.527 29.527 30.036 -0.509 RESID 75 (R): H 7.940 7.940 7.775 0.165 RESID 76 (Q): N 118.873 118.873 117.995 0.878 RESID 76 (Q): HA 4.025 4.025 3.954 0.071 RESID 76 (Q): C 179.079 179.079 178.146 0.933 RESID 76 (Q): CA 58.707 58.707 59.320 -0.613 RESID 76 (Q): CB 28.602 28.602 28.520 0.082 RESID 76 (Q): H 8.017 8.017 8.433 -0.416 RESID 77 (E): N 120.708 120.708 121.267 -0.559 RESID 77 (E): C 179.953 179.953 178.934 1.019 RESID 77 (E): CA 59.043 59.043 59.046 -0.003 RESID 77 (E): CB 29.592 29.592 29.299 0.293 RESID 77 (E): H 8.316 8.316 8.098 0.218 RESID 78 (L): N 120.223 120.223 120.066 0.157 RESID 78 (L): HA 4.106 4.106 3.947 0.159 RESID 78 (L): C 179.669 179.669 178.825 0.844 RESID 78 (L): CA 57.698 57.698 57.869 -0.171 RESID 78 (L): CB 42.123 42.123 41.580 0.543 RESID 78 (L): H 8.208 8.208 8.486 -0.278 RESID 79 (A): N 120.746 120.746 122.182 -1.436 RESID 79 (A): HA 4.060 4.060 4.025 0.035 RESID 79 (A): C 180.416 180.416 179.990 0.426 RESID 79 (A): CA 54.592 54.592 54.870 -0.278 RESID 79 (A): CB 18.039 18.039 18.395 -0.356 RESID 79 (A): H 7.799 7.799 8.449 -0.650 RESID 80 (R): N 117.793 117.793 117.703 0.090 RESID 80 (R): HA 4.191 4.191 4.022 0.169 RESID 80 (R): C 179.041 179.041 178.718 0.323 RESID 80 (R): CA 58.248 58.248 59.131 -0.883 RESID 80 (R): CB 30.299 30.299 30.061 0.238 RESID 80 (R): H 7.735 7.735 7.884 -0.149 RESID 81 (Q): N 118.900 118.900 119.968 -1.068 RESID 81 (Q): HA 4.218 4.218 4.069 0.149 RESID 81 (Q): C 177.856 177.856 178.630 -0.774 RESID 81 (Q): CA 57.577 57.577 58.541 -0.964 RESID 81 (Q): CB 28.999 28.999 28.548 0.451 RESID 81 (Q): H 8.019 8.019 8.076 -0.057 RESID 82 (C): N 116.462 116.462 115.306 1.156 RESID 82 (C): HA 4.548 4.548 4.353 0.195 RESID 82 (C): C 175.656 175.656 177.114 -1.458 RESID 82 (C): CA 59.732 59.732 60.358 -0.626 RESID 82 (C): CB 28.195 28.195 27.672 0.523 RESID 82 (C): H 8.059 8.059 8.647 -0.588 RESID 83 (G): N 109.160 109.160 110.385 -1.225 RESID 83 (G): H 8.000 8.000 7.588 0.412 N HA C CA CB H RESID 3 (Y): -0.798 0.350 1.392 -2.192 0.209 -0.529 RESID 4 (S): 5.634 0.301 0.559 -1.038 0.891 0.358 RESID 5 (T): -1.267 0.156 0.706 -2.146 0.598 -0.125 RESID 6 (G): 3.076 ----- 2.289 0.845 ----- 0.724 RESID 7 (T): -1.147 0.071 1.407 -0.851 0.688 0.104 RESID 8 (D): -2.154 -0.063 1.432 1.054 0.908 0.095 RESID 9 (A): -0.520 -0.045 0.623 0.111 0.069 -0.173 RESID 10 (N): -0.685 0.247 0.315 -1.226 0.403 -0.330 RESID 11 (T): 0.469 0.169 0.137 -1.281 0.131 -0.082 RESID 12 (L): 2.155 -0.555 0.766 2.752 0.688 0.077 RESID 13 (F): -4.113 0.523 -0.347 -2.366 -0.112 -0.048 RESID 14 (V): -9.799 0.406 0.382 -1.490 0.482 -0.034 RESID 15 (D): -4.217 -0.530 0.856 1.772 -0.755 -0.542 RESID 16 (G): 1.600 ----- 0.918 -0.022 ----- -0.073 RESID 17 (E): 3.207 -0.414 0.627 2.833 -0.162 0.582 RESID 18 (R): 5.123 0.380 0.159 -0.776 -0.211 -0.030 RESID 19 (V): 1.275 0.452 1.207 -1.638 -0.722 0.322 RESID 20 (L): -5.675 -0.111 0.613 -0.403 -0.707 0.076 RESID 21 (C): -2.037 0.477 1.284 0.868 1.788 0.546 RESID 22 (F): 2.191 0.052 3.762 3.501 0.603 0.865 RESID 23 (H): 9.159 ----- ----- ----- ----- 0.449 RESID 25 (P): ----- ----- -0.155 ----- ----- ----- RESID 26 (L): -2.195 0.004 -0.430 0.080 -0.945 -0.635 RESID 27 (I): -3.962 -0.382 0.718 -0.328 1.256 -0.763 RESID 28 (Y): -1.795 -0.243 1.219 0.353 1.613 0.316 RESID 29 (E): 0.173 0.002 1.083 1.099 -1.796 -0.134 RESID 30 (A): 2.425 0.118 1.342 0.404 1.488 0.258 RESID 31 (K): 2.733 0.272 1.166 -0.427 -0.027 0.937 RESID 32 (V): -0.318 -0.782 1.311 0.603 1.003 -0.194 RESID 33 (L): -1.265 -0.074 2.127 0.418 -0.051 1.197 RESID 34 (K): -1.242 0.253 1.246 -0.625 1.372 -0.012 RESID 35 (T): -0.294 0.432 1.080 2.134 1.579 0.704 RESID 36 (K): -1.974 0.076 ----- 1.469 0.659 0.468 RESID 37 (P): ----- -0.171 0.146 1.065 0.661 ----- RESID 38 (D): -3.406 -0.143 0.899 -1.205 0.178 0.226 RESID 39 (A): 3.759 -0.222 1.416 -0.211 -0.426 -0.115 RESID 40 (T): -0.263 -0.312 ----- -1.190 1.612 -0.039 RESID 41 (P): ----- -0.765 -0.060 0.322 2.802 ----- RESID 42 (V): 2.631 -0.694 1.540 4.468 -1.981 -0.073 RESID 43 (E): 0.944 0.430 0.549 -1.008 3.428 -1.807 RESID 44 (Y): 1.495 0.407 -0.623 -0.070 -0.167 0.986 RESID 45 (Y): 4.899 -0.187 0.743 -1.168 -0.989 -0.154 RESID 46 (I): 1.243 -0.039 0.561 -1.309 -0.650 0.834 RESID 47 (H): -4.052 0.088 1.756 -0.357 -1.238 0.068 RESID 48 (Y): 6.560 -0.848 -0.508 ----- -1.477 -0.794 RESID 49 (A): -1.131 -0.507 ----- -0.013 -1.305 -0.875 RESID 50 (G): ----- ----- 1.537 0.722 ----- ----- RESID 51 (W): 3.022 0.166 ----- -0.375 0.057 0.493 RESID 53 (K): ----- 0.233 0.551 0.167 -0.273 ----- RESID 54 (N): -1.196 -0.335 0.446 0.588 -0.561 -0.234 RESID 55 (W): 0.293 0.237 0.151 ----- 0.736 -0.104 RESID 56 (D): 4.915 1.500 2.681 0.855 -0.274 -0.297 RESID 57 (E): -3.213 0.525 -0.602 -0.476 ----- 0.141 RESID 58 (W): -4.906 0.318 1.210 0.675 0.205 0.917 RESID 59 (V): 1.411 0.267 ----- 0.305 1.303 1.855 RESID 60 (P): ----- 0.075 1.656 0.098 -0.053 ----- RESID 61 (E): -3.561 0.465 -1.858 1.453 ----- -0.092 RESID 62 (N): -7.560 0.128 0.551 -0.535 -0.942 -0.508 RESID 63 (R): 0.351 0.227 -0.802 0.818 1.204 0.506 RESID 64 (V): 2.644 0.030 -1.107 0.968 -1.266 0.446 RESID 65 (L): -2.726 -0.147 1.938 -0.004 -1.054 0.396 RESID 66 (K): -6.388 0.249 2.032 -2.202 -0.104 -0.052 RESID 67 (Y): -1.808 -0.527 0.055 0.097 -0.543 0.268 RESID 68 (N): -1.638 0.092 0.679 -0.460 -1.828 -1.011 RESID 69 (D): -5.035 0.088 2.014 0.755 0.502 -0.231 RESID 70 (D): 0.332 -0.074 1.379 0.656 -0.884 0.163 RESID 71 (N): 1.537 0.145 0.249 -0.786 -0.161 0.872 RESID 72 (V): 2.838 -0.267 1.760 0.555 0.214 0.020 RESID 73 (K): 0.486 -0.154 0.690 0.773 -0.195 -0.099 RESID 74 (R): 1.300 0.110 -0.031 -0.632 0.189 -0.094 RESID 75 (R): -1.508 -0.169 0.428 -0.158 -0.509 0.165 RESID 76 (Q): 0.878 0.071 0.933 -0.613 0.082 -0.416 RESID 77 (E): -0.559 ----- 1.019 -0.003 0.293 0.218 RESID 78 (L): 0.157 0.159 0.844 -0.171 0.543 -0.278 RESID 79 (A): -1.436 0.035 0.426 -0.278 -0.356 -0.650 RESID 80 (R): 0.090 0.169 0.323 -0.883 0.238 -0.149 RESID 81 (Q): -1.068 0.149 -0.774 -0.964 0.451 -0.057 RESID 82 (C): 1.156 0.195 -1.458 -0.626 0.523 -0.588 RESID 83 (G): -1.225 ----- ----- ----- ----- 0.412 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 74 Average Difference: 0.201 +/- 3.239 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 77 Average Difference: -0.056 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 73 Average Difference: -0.731 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 75 Average Difference: -0.042 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 72 Average Difference: -0.119 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 74 Average Difference: -0.068 +/- 0.554 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 119.531 0.594 RESID 2 (N): C 175.418 175.418 175.130 0.288 RESID 2 (N): CA 53.057 53.057 53.452 -0.395 RESID 2 (N): CB 38.892 38.892 37.914 0.977 RESID 2 (N): H 8.437 8.437 8.471 -0.034 RESID 3 (Y): N 120.873 120.873 119.626 1.247 RESID 3 (Y): HA 4.584 4.584 4.513 0.071 RESID 3 (Y): C 176.500 176.500 175.735 0.765 RESID 3 (Y): CA 58.017 58.017 59.543 -1.526 RESID 3 (Y): CB 38.877 38.877 38.749 0.128 RESID 3 (Y): H 8.139 8.139 8.035 0.104 RESID 4 (S): N 117.320 117.320 115.643 1.677 RESID 4 (S): HA 4.515 4.515 4.568 -0.053 RESID 4 (S): C 175.362 175.362 174.657 0.705 RESID 4 (S): CA 58.305 58.305 58.953 -0.648 RESID 4 (S): CB 64.126 64.126 64.149 -0.023 RESID 4 (S): H 8.298 8.298 8.652 -0.354 RESID 5 (T): N 115.184 115.184 116.756 -1.572 RESID 5 (T): HA 4.379 4.379 4.389 -0.010 RESID 5 (T): C 175.905 175.905 175.081 0.824 RESID 5 (T): CA 62.094 62.094 62.747 -0.653 RESID 5 (T): CB 69.904 69.904 69.377 0.526 RESID 5 (T): H 8.213 8.213 8.272 -0.059 RESID 6 (G): N 111.050 111.050 112.695 -1.645 RESID 6 (G): C 175.087 175.087 173.679 1.408 RESID 6 (G): CA 45.467 45.467 45.276 0.190 RESID 6 (G): H 8.410 8.410 8.572 -0.162 RESID 7 (T): N 113.255 113.255 116.551 -3.296 RESID 7 (T): HA 4.312 4.312 3.978 0.334 RESID 7 (T): C 174.990 174.990 172.999 1.991 RESID 7 (T): CA 61.878 61.878 63.141 -1.263 RESID 7 (T): CB 69.940 69.940 67.291 2.649 RESID 7 (T): H 8.080 8.080 8.327 -0.247 RESID 8 (D): N 122.616 122.616 121.807 0.809 RESID 8 (D): HA 4.599 4.599 4.644 -0.045 RESID 8 (D): C 176.378 176.378 174.951 1.427 RESID 8 (D): CA 54.525 54.525 53.073 1.452 RESID 8 (D): CB 41.231 41.231 41.682 -0.451 RESID 8 (D): H 8.369 8.369 7.906 0.463 RESID 9 (A): N 123.931 123.931 123.180 0.751 RESID 9 (A): HA 4.331 4.331 4.294 0.037 RESID 9 (A): C 177.962 177.962 177.542 0.420 RESID 9 (A): CA 52.445 52.445 52.636 -0.192 RESID 9 (A): CB 19.659 19.659 17.887 1.772 RESID 9 (A): H 8.185 8.185 8.387 -0.202 RESID 10 (N): N 118.378 118.378 120.590 -2.212 RESID 10 (N): HA 4.781 4.781 4.528 0.253 RESID 10 (N): C 175.933 175.933 175.481 0.452 RESID 10 (N): CA 53.350 53.350 54.153 -0.803 RESID 10 (N): CB 39.109 39.109 38.425 0.684 RESID 10 (N): H 8.487 8.487 8.365 0.122 RESID 11 (T): N 110.937 110.937 110.803 0.134 RESID 11 (T): HA 4.583 4.583 4.376 0.207 RESID 11 (T): C 175.234 175.234 175.389 -0.155 RESID 11 (T): CA 60.530 60.530 62.066 -1.536 RESID 11 (T): CB 70.412 70.412 70.000 0.412 RESID 11 (T): H 7.678 7.678 7.471 0.207 RESID 12 (L): N 122.990 122.990 123.947 -0.957 RESID 12 (L): HA 3.831 3.831 4.098 -0.267 RESID 12 (L): C 177.132 177.132 175.737 1.395 RESID 12 (L): CA 57.409 57.409 56.237 1.172 RESID 12 (L): CB 42.609 42.609 42.194 0.415 RESID 12 (L): H 8.671 8.671 8.647 0.024 RESID 13 (F): N 114.740 114.740 117.216 -2.476 RESID 13 (F): HA 5.100 5.100 4.789 0.311 RESID 13 (F): C 175.366 175.366 175.822 -0.456 RESID 13 (F): CA 55.102 55.102 57.467 -2.365 RESID 13 (F): CB 40.461 40.461 40.143 0.318 RESID 13 (F): H 7.488 7.488 7.462 0.026 RESID 14 (V): N 113.431 113.431 122.600 -9.169 RESID 14 (V): HA 4.910 4.910 4.398 0.512 RESID 14 (V): C 175.633 175.633 175.302 0.331 RESID 14 (V): CA 58.834 58.834 60.403 -1.569 RESID 14 (V): CB 35.939 35.939 35.022 0.917 RESID 14 (V): H 8.372 8.372 8.936 -0.564 RESID 15 (D): N 120.209 120.209 125.493 -5.284 RESID 15 (D): HA 3.941 3.941 4.412 -0.471 RESID 15 (D): C 178.375 178.375 177.746 0.629 RESID 15 (D): CA 56.493 56.493 55.504 0.989 RESID 15 (D): CB 39.856 39.856 41.100 -1.244 RESID 15 (D): H 8.068 8.068 8.570 -0.502 RESID 16 (G): N 112.740 112.740 114.776 -2.036 RESID 16 (G): C 174.478 174.478 173.746 0.732 RESID 16 (G): CA 45.060 45.060 44.956 0.103 RESID 16 (G): H 9.158 9.158 8.829 0.329 RESID 17 (E): N 124.150 124.150 121.381 2.769 RESID 17 (E): HA 3.995 3.995 4.330 -0.335 RESID 17 (E): C 176.445 176.445 175.407 1.038 RESID 17 (E): CA 57.773 57.773 55.295 2.478 RESID 17 (E): CB 31.378 31.378 31.263 0.115 RESID 17 (E): H 8.234 8.234 7.669 0.565 RESID 18 (R): N 127.394 127.394 126.767 0.627 RESID 18 (R): HA 4.648 4.648 4.181 0.467 RESID 18 (R): C 175.783 175.783 175.138 0.645 RESID 18 (R): CA 56.400 56.400 56.838 -0.438 RESID 18 (R): CB 30.190 30.190 30.497 -0.307 RESID 18 (R): H 8.447 8.447 8.568 -0.121 RESID 19 (V): N 120.632 120.632 119.695 0.937 RESID 19 (V): HA 4.889 4.889 4.622 0.267 RESID 19 (V): C 174.662 174.662 173.650 1.012 RESID 19 (V): CA 59.728 59.728 59.721 0.007 RESID 19 (V): CB 35.761 35.761 35.371 0.390 RESID 19 (V): H 8.633 8.633 8.091 0.542 RESID 20 (L): N 119.290 119.290 118.675 0.615 RESID 20 (L): HA 5.016 5.016 5.043 -0.027 RESID 20 (L): C 175.847 175.847 175.499 0.348 RESID 20 (L): CA 53.232 53.232 53.405 -0.173 RESID 20 (L): CB 43.781 43.781 45.219 -1.438 RESID 20 (L): H 8.417 8.417 8.457 -0.040 RESID 21 (C): N 121.012 121.012 122.552 -1.540 RESID 21 (C): HA 5.329 5.329 4.791 0.538 RESID 21 (C): C 175.318 175.318 174.124 1.194 RESID 21 (C): CA 57.557 57.557 57.285 0.272 RESID 21 (C): CB 30.411 30.411 28.684 1.727 RESID 21 (C): H 9.277 9.277 8.833 0.444 RESID 22 (F): N 128.509 128.509 126.274 2.235 RESID 22 (F): HA 5.062 5.062 4.846 0.216 RESID 22 (F): C 178.020 178.020 173.707 4.313 RESID 22 (F): CA 59.627 59.627 56.118 3.509 RESID 22 (F): CB 41.010 41.010 40.410 0.600 RESID 22 (F): H 9.132 9.132 8.333 0.799 RESID 23 (H): N 123.679 123.679 116.979 6.700 RESID 23 (H): H 9.025 9.025 8.742 0.283 RESID 25 (P): C 175.882 175.882 176.871 -0.989 RESID 26 (L): N 117.460 117.460 116.119 1.341 RESID 26 (L): HA 4.524 4.524 4.540 -0.016 RESID 26 (L): C 174.366 174.366 174.402 -0.036 RESID 26 (L): CA 53.718 53.718 53.608 0.109 RESID 26 (L): CB 44.651 44.651 45.133 -0.482 RESID 26 (L): H 6.785 6.785 7.648 -0.863 RESID 27 (I): N 116.195 116.195 119.542 -3.347 RESID 27 (I): HA 3.887 3.887 4.072 -0.185 RESID 27 (I): C 175.349 175.349 174.227 1.122 RESID 27 (I): CA 60.413 60.413 60.952 -0.539 RESID 27 (I): CB 40.147 40.147 38.495 1.652 RESID 27 (I): H 7.404 7.404 7.876 -0.472 RESID 28 (Y): N 124.078 124.078 122.825 1.253 RESID 28 (Y): HA 4.609 4.609 4.816 -0.207 RESID 28 (Y): C 176.170 176.170 174.821 1.349 RESID 28 (Y): CA 56.903 56.903 56.253 0.650 RESID 28 (Y): CB 42.572 42.572 41.947 0.625 RESID 28 (Y): H 8.608 8.608 8.168 0.440 RESID 29 (E): N 121.988 121.988 121.849 0.139 RESID 29 (E): HA 4.495 4.495 4.471 0.024 RESID 29 (E): C 176.429 176.429 175.081 1.348 RESID 29 (E): CA 57.703 57.703 56.396 1.307 RESID 29 (E): CB 29.381 29.381 30.904 -1.523 RESID 29 (E): H 8.779 8.779 8.925 -0.146 RESID 30 (A): N 128.879 128.879 127.300 1.579 RESID 30 (A): HA 4.888 4.888 4.651 0.237 RESID 30 (A): C 176.037 176.037 174.884 1.153 RESID 30 (A): CA 51.500 51.500 50.938 0.562 RESID 30 (A): CB 24.469 24.469 22.800 1.669 RESID 30 (A): H 9.039 9.039 8.515 0.524 RESID 31 (K): N 121.450 121.450 118.907 2.543 RESID 31 (K): HA 5.108 5.108 4.753 0.355 RESID 31 (K): C 175.578 175.578 174.629 0.949 RESID 31 (K): CA 54.700 54.700 54.976 -0.276 RESID 31 (K): CB 36.978 36.978 37.301 -0.323 RESID 31 (K): H 8.654 8.654 7.690 0.964 RESID 32 (V): N 124.316 124.316 124.870 -0.554 RESID 32 (V): HA 3.807 3.807 4.106 -0.299 RESID 32 (V): C 177.221 177.221 175.313 1.908 RESID 32 (V): CA 63.257 63.257 62.507 0.750 RESID 32 (V): CB 32.335 32.335 31.633 0.702 RESID 32 (V): H 8.133 8.133 8.376 -0.243 RESID 33 (L): N 128.950 128.950 130.080 -1.130 RESID 33 (L): HA 4.553 4.553 4.209 0.344 RESID 33 (L): C 177.928 177.928 176.325 1.603 RESID 33 (L): CA 55.903 55.903 55.553 0.350 RESID 33 (L): CB 43.621 43.621 42.336 1.285 RESID 33 (L): H 9.819 9.819 7.934 1.885 RESID 34 (K): N 115.715 115.715 115.310 0.405 RESID 34 (K): HA 4.841 4.841 4.547 0.294 RESID 34 (K): C 175.536 175.536 174.032 1.504 RESID 34 (K): CA 55.223 55.223 55.677 -0.454 RESID 34 (K): CB 37.335 37.335 34.956 2.379 RESID 34 (K): H 7.568 7.568 7.323 0.245 RESID 35 (T): N 117.005 117.005 116.583 0.422 RESID 35 (T): HA 5.080 5.080 4.511 0.569 RESID 35 (T): C 174.281 174.281 173.396 0.885 RESID 35 (T): CA 62.383 62.383 60.825 1.558 RESID 35 (T): CB 71.987 71.987 70.133 1.854 RESID 35 (T): H 9.155 9.155 8.312 0.843 RESID 36 (K): N 125.603 125.603 128.077 -2.474 RESID 36 (K): HA 4.907 4.907 4.848 0.059 RESID 36 (K): CA 53.862 53.862 52.527 1.335 RESID 36 (K): CB 34.022 34.022 33.393 0.629 RESID 36 (K): H 8.846 8.846 8.203 0.643 RESID 37 (P): HA 4.416 4.416 4.584 -0.168 RESID 37 (P): C 176.509 176.509 176.437 0.072 RESID 37 (P): CA 64.125 64.125 63.058 1.067 RESID 37 (P): CB 32.454 32.454 31.898 0.556 RESID 38 (D): N 115.739 115.739 118.012 -2.273 RESID 38 (D): HA 4.567 4.567 4.577 -0.010 RESID 38 (D): C 176.196 176.196 175.370 0.826 RESID 38 (D): CA 53.325 53.325 55.282 -1.957 RESID 38 (D): CB 40.048 40.048 39.837 0.211 RESID 38 (D): H 8.551 8.551 8.369 0.182 RESID 39 (A): N 124.181 124.181 120.613 3.568 RESID 39 (A): HA 4.316 4.316 4.583 -0.267 RESID 39 (A): C 176.207 176.207 174.995 1.212 RESID 39 (A): CA 51.618 51.618 51.752 -0.134 RESID 39 (A): CB 20.921 20.921 21.286 -0.365 RESID 39 (A): H 7.046 7.046 7.230 -0.184 RESID 40 (T): N 113.038 113.038 112.465 0.573 RESID 40 (T): HA 4.482 4.482 4.833 -0.351 RESID 40 (T): CA 58.212 58.212 59.856 -1.644 RESID 40 (T): CB 71.279 71.279 69.352 1.927 RESID 40 (T): H 8.078 8.078 8.064 0.014 RESID 41 (P): HA 4.022 4.022 4.680 -0.658 RESID 41 (P): C 174.649 174.649 175.310 -0.661 RESID 41 (P): CA 63.246 63.246 62.853 0.393 RESID 41 (P): CB 35.350 35.350 33.164 2.186 RESID 42 (V): N 120.912 120.912 117.033 3.879 RESID 42 (V): HA 3.523 3.523 4.370 -0.847 RESID 42 (V): C 175.393 175.393 173.637 1.756 RESID 42 (V): CA 64.893 64.893 60.165 4.728 RESID 42 (V): CB 32.376 32.376 33.517 -1.141 RESID 42 (V): H 8.174 8.174 8.226 -0.052 RESID 43 (E): N 120.415 120.415 118.140 2.275 RESID 43 (E): HA 5.393 5.393 4.744 0.649 RESID 43 (E): C 175.079 175.079 174.217 0.862 RESID 43 (E): CA 53.700 53.700 54.705 -1.004 RESID 43 (E): CB 35.141 35.141 32.263 2.878 RESID 43 (E): H 6.519 6.519 8.427 -1.908 RESID 44 (Y): N 118.015 118.015 116.514 1.501 RESID 44 (Y): HA 5.269 5.269 4.648 0.621 RESID 44 (Y): C 174.125 174.125 173.894 0.231 RESID 44 (Y): CA 56.891 56.891 56.818 0.073 RESID 44 (Y): CB 42.521 42.521 42.459 0.062 RESID 44 (Y): H 9.280 9.280 8.279 1.001 RESID 45 (Y): N 129.018 129.018 123.226 5.792 RESID 45 (Y): HA 4.232 4.232 3.904 0.328 RESID 45 (Y): C 174.497 174.497 173.219 1.278 RESID 45 (Y): CA 56.737 56.737 55.342 1.395 RESID 45 (Y): CB 37.391 37.391 37.775 -0.384 RESID 45 (Y): H 8.957 8.957 8.056 0.901 RESID 46 (I): N 129.061 129.061 128.209 0.852 RESID 46 (I): HA 4.426 4.426 4.627 -0.201 RESID 46 (I): C 174.481 174.481 174.199 0.282 RESID 46 (I): CA 57.489 57.489 58.144 -0.655 RESID 46 (I): CB 39.811 39.811 40.148 -0.337 RESID 46 (I): H 8.515 8.515 7.949 0.566 RESID 47 (H): N 118.453 118.453 120.099 -1.646 RESID 47 (H): HA 4.875 4.875 4.813 0.062 RESID 47 (H): C 174.839 174.839 173.321 1.518 RESID 47 (H): CA 53.359 53.359 53.867 -0.508 RESID 47 (H): CB 31.391 31.391 32.607 -1.216 RESID 47 (H): H 7.801 7.801 7.904 -0.103 RESID 48 (Y): N 128.932 128.932 122.490 6.442 RESID 48 (Y): HA 3.771 3.771 4.379 -0.608 RESID 48 (Y): C 175.615 175.615 175.972 -0.357 RESID 48 (Y): CB 37.032 37.032 38.276 -1.244 RESID 48 (Y): H 7.993 7.993 8.610 -0.617 RESID 49 (A): N 125.452 125.452 125.744 -0.292 RESID 49 (A): HA 3.938 3.938 4.180 -0.242 RESID 49 (A): CA 53.492 53.492 53.290 0.202 RESID 49 (A): CB 18.151 18.151 19.028 -0.877 RESID 49 (A): H 7.840 7.840 8.580 -0.740 RESID 50 (G): C 175.101 175.101 173.576 1.525 RESID 50 (G): CA 45.555 45.555 44.877 0.678 RESID 51 (W): N 122.122 122.122 119.153 2.969 RESID 51 (W): HA 4.961 4.961 4.870 0.091 RESID 51 (W): CA 55.104 55.104 55.372 -0.268 RESID 51 (W): CB 31.027 31.027 30.496 0.531 RESID 51 (W): H 8.068 8.068 7.678 0.390 RESID 53 (K): HA 4.539 4.539 4.545 -0.006 RESID 53 (K): C 178.251 178.251 177.734 0.517 RESID 53 (K): CA 58.133 58.133 57.680 0.453 RESID 53 (K): CB 32.157 32.157 32.813 -0.656 RESID 54 (N): N 117.944 117.944 118.159 -0.215 RESID 54 (N): HA 4.358 4.358 4.661 -0.303 RESID 54 (N): C 176.241 176.241 175.699 0.542 RESID 54 (N): CA 55.481 55.481 55.039 0.442 RESID 54 (N): CB 37.232 37.232 36.888 0.344 RESID 54 (N): H 8.436 8.436 8.814 -0.378 RESID 55 (W): N 118.384 118.384 120.442 -2.058 RESID 55 (W): HA 4.736 4.736 4.579 0.157 RESID 55 (W): C 175.692 175.692 176.000 -0.308 RESID 55 (W): CB 30.204 30.204 29.556 0.648 RESID 55 (W): H 7.625 7.625 8.058 -0.433 RESID 56 (D): N 121.933 121.933 117.628 4.305 RESID 56 (D): HA 4.857 4.857 4.384 0.473 RESID 56 (D): C 177.566 177.566 175.647 1.919 RESID 56 (D): CA 55.569 55.569 55.120 0.449 RESID 56 (D): CB 38.446 38.446 39.051 -0.605 RESID 56 (D): H 7.554 7.554 8.151 -0.597 RESID 57 (E): N 117.357 117.357 121.248 -3.891 RESID 57 (E): HA 4.833 4.833 4.705 0.128 RESID 57 (E): C 175.303 175.303 175.508 -0.205 RESID 57 (E): CA 54.857 54.857 55.200 -0.343 RESID 57 (E): H 7.735 7.735 8.364 -0.629 RESID 58 (W): N 122.189 122.189 127.613 -5.424 RESID 58 (W): HA 5.326 5.326 5.365 -0.039 RESID 58 (W): C 177.910 177.910 176.765 1.145 RESID 58 (W): CA 57.439 57.439 56.825 0.614 RESID 58 (W): CB 29.712 29.712 30.174 -0.462 RESID 58 (W): H 8.842 8.842 8.376 0.466 RESID 59 (V): N 122.442 122.442 119.114 3.328 RESID 59 (V): HA 4.952 4.952 4.823 0.129 RESID 59 (V): CA 58.253 58.253 58.202 0.051 RESID 59 (V): CB 34.931 34.931 34.371 0.560 RESID 59 (V): H 10.069 10.069 8.654 1.415 RESID 60 (P): HA 5.031 5.031 4.815 0.216 RESID 60 (P): C 179.375 179.375 178.209 1.166 RESID 60 (P): CA 62.170 62.170 62.646 -0.476 RESID 60 (P): CB 32.840 32.840 32.489 0.351 RESID 61 (E): N 118.470 118.470 121.533 -3.063 RESID 61 (E): HA 4.052 4.052 3.416 0.636 RESID 61 (E): C 176.610 176.610 178.179 -1.569 RESID 61 (E): CA 60.602 60.602 59.343 1.259 RESID 61 (E): H 8.645 8.645 8.849 -0.204 RESID 62 (N): N 109.601 109.601 117.779 -8.178 RESID 62 (N): HA 4.685 4.685 4.519 0.166 RESID 62 (N): C 177.270 177.270 176.715 0.555 RESID 62 (N): CA 55.397 55.397 55.873 -0.476 RESID 62 (N): CB 37.334 37.334 37.835 -0.501 RESID 62 (N): H 8.065 8.065 8.360 -0.295 RESID 63 (R): N 119.388 119.388 119.394 -0.006 RESID 63 (R): HA 4.458 4.458 4.137 0.321 RESID 63 (R): C 173.722 173.722 174.790 -1.068 RESID 63 (R): CA 56.806 56.806 56.252 0.554 RESID 63 (R): CB 31.747 31.747 30.586 1.161 RESID 63 (R): H 8.186 8.186 7.667 0.519 RESID 64 (V): N 120.468 120.468 118.105 2.363 RESID 64 (V): HA 4.130 4.130 4.027 0.103 RESID 64 (V): C 173.923 173.923 175.295 -1.372 RESID 64 (V): CA 62.217 62.217 61.795 0.422 RESID 64 (V): CB 32.316 32.316 32.506 -0.190 RESID 64 (V): H 7.736 7.736 7.155 0.581 RESID 65 (L): N 124.312 124.312 129.020 -4.708 RESID 65 (L): HA 4.860 4.860 4.930 -0.070 RESID 65 (L): C 177.123 177.123 175.526 1.597 RESID 65 (L): CA 52.867 52.867 52.645 0.222 RESID 65 (L): CB 45.672 45.672 46.142 -0.470 RESID 65 (L): H 8.858 8.858 8.563 0.295 RESID 66 (K): N 119.103 119.103 125.276 -6.173 RESID 66 (K): HA 4.565 4.565 4.413 0.152 RESID 66 (K): C 177.758 177.758 175.556 2.202 RESID 66 (K): CA 54.712 54.712 56.416 -1.704 RESID 66 (K): CB 33.144 33.144 32.987 0.157 RESID 66 (K): H 8.577 8.577 8.417 0.160 RESID 67 (Y): N 123.006 123.006 122.027 0.979 RESID 67 (Y): HA 3.988 3.988 4.464 -0.476 RESID 67 (Y): C 174.536 174.536 174.485 0.051 RESID 67 (Y): CA 59.137 59.137 58.868 0.269 RESID 67 (Y): CB 38.155 38.155 38.856 -0.702 RESID 67 (Y): H 8.953 8.953 8.618 0.335 RESID 68 (N): N 124.241 124.241 125.766 -1.525 RESID 68 (N): HA 4.696 4.696 4.644 0.052 RESID 68 (N): C 175.073 175.073 174.315 0.758 RESID 68 (N): CA 51.472 51.472 51.908 -0.436 RESID 68 (N): CB 39.089 39.089 40.628 -1.539 RESID 68 (N): H 7.058 7.058 7.807 -0.749 RESID 69 (D): N 118.358 118.358 122.605 -4.247 RESID 69 (D): HA 4.202 4.202 4.133 0.069 RESID 69 (D): C 179.011 179.011 176.848 2.163 RESID 69 (D): CA 57.880 57.880 57.283 0.597 RESID 69 (D): CB 40.773 40.773 40.828 -0.055 RESID 69 (D): H 8.531 8.531 8.798 -0.267 RESID 70 (D): N 119.894 119.894 117.391 2.503 RESID 70 (D): HA 4.308 4.308 4.372 -0.064 RESID 70 (D): C 179.533 179.533 178.635 0.898 RESID 70 (D): CA 57.543 57.543 57.533 0.010 RESID 70 (D): CB 40.329 40.329 40.135 0.194 RESID 70 (D): H 8.169 8.169 8.674 -0.505 RESID 71 (N): N 119.689 119.689 119.082 0.607 RESID 71 (N): HA 4.620 4.620 4.424 0.196 RESID 71 (N): C 178.233 178.233 177.902 0.331 RESID 71 (N): CA 54.994 54.994 55.724 -0.730 RESID 71 (N): CB 38.119 38.119 38.394 -0.275 RESID 71 (N): H 8.651 8.651 7.760 0.891 RESID 72 (V): N 123.638 123.638 120.200 3.438 RESID 72 (V): HA 3.352 3.352 3.569 -0.217 RESID 72 (V): C 179.176 179.176 177.239 1.937 RESID 72 (V): CA 67.294 67.294 66.274 1.020 RESID 72 (V): CB 31.643 31.643 30.853 0.790 RESID 72 (V): H 8.263 8.263 8.222 0.041 RESID 73 (K): N 121.004 121.004 120.305 0.699 RESID 73 (K): HA 4.047 4.047 3.848 0.199 RESID 73 (K): C 179.704 179.704 178.896 0.808 RESID 73 (K): CA 59.880 59.880 59.923 -0.043 RESID 73 (K): CB 31.849 31.849 32.273 -0.424 RESID 73 (K): H 7.765 7.765 8.044 -0.279 RESID 74 (R): N 119.703 119.703 118.444 1.259 RESID 74 (R): HA 4.080 4.080 4.016 0.064 RESID 74 (R): C 178.575 178.575 178.712 -0.137 RESID 74 (R): CA 58.979 58.979 59.506 -0.527 RESID 74 (R): CB 30.186 30.186 30.038 0.148 RESID 74 (R): H 7.674 7.674 8.211 -0.537 RESID 75 (R): N 119.121 119.121 120.242 -1.121 RESID 75 (R): HA 3.733 3.733 3.845 -0.112 RESID 75 (R): C 178.981 178.981 178.484 0.497 RESID 75 (R): CA 59.682 59.682 59.757 -0.075 RESID 75 (R): CB 29.527 29.527 29.974 -0.447 RESID 75 (R): H 7.940 7.940 7.921 0.019 RESID 76 (Q): N 118.873 118.873 117.662 1.211 RESID 76 (Q): HA 4.025 4.025 4.026 -0.001 RESID 76 (Q): C 179.079 179.079 178.388 0.691 RESID 76 (Q): CA 58.707 58.707 58.558 0.149 RESID 76 (Q): CB 28.602 28.602 28.152 0.450 RESID 76 (Q): H 8.017 8.017 8.065 -0.048 RESID 77 (E): N 120.708 120.708 121.326 -0.618 RESID 77 (E): C 179.953 179.953 178.987 0.966 RESID 77 (E): CA 59.043 59.043 59.413 -0.370 RESID 77 (E): CB 29.592 29.592 29.597 -0.005 RESID 77 (E): H 8.316 8.316 8.060 0.256 RESID 78 (L): N 120.223 120.223 119.895 0.328 RESID 78 (L): HA 4.106 4.106 4.329 -0.223 RESID 78 (L): C 179.669 179.669 179.399 0.270 RESID 78 (L): CA 57.698 57.698 57.714 -0.016 RESID 78 (L): CB 42.123 42.123 41.903 0.220 RESID 78 (L): H 8.208 8.208 8.580 -0.372 RESID 79 (A): N 120.746 120.746 120.837 -0.091 RESID 79 (A): HA 4.060 4.060 4.001 0.059 RESID 79 (A): C 180.416 180.416 179.408 1.008 RESID 79 (A): CA 54.592 54.592 54.894 -0.302 RESID 79 (A): CB 18.039 18.039 18.136 -0.097 RESID 79 (A): H 7.799 7.799 8.325 -0.526 RESID 80 (R): N 117.793 117.793 118.925 -1.132 RESID 80 (R): HA 4.191 4.191 3.986 0.205 RESID 80 (R): C 179.041 179.041 178.585 0.456 RESID 80 (R): CA 58.248 58.248 58.767 -0.520 RESID 80 (R): CB 30.299 30.299 30.044 0.255 RESID 80 (R): H 7.735 7.735 7.904 -0.169 RESID 81 (Q): N 118.900 118.900 116.147 2.753 RESID 81 (Q): HA 4.218 4.218 4.063 0.155 RESID 81 (Q): C 177.856 177.856 177.361 0.495 RESID 81 (Q): CA 57.577 57.577 58.304 -0.727 RESID 81 (Q): CB 28.999 28.999 28.765 0.234 RESID 81 (Q): H 8.019 8.019 7.780 0.239 RESID 82 (C): N 116.462 116.462 115.830 0.632 RESID 82 (C): HA 4.548 4.548 4.259 0.289 RESID 82 (C): C 175.656 175.656 176.224 -0.568 RESID 82 (C): CA 59.732 59.732 61.115 -1.383 RESID 82 (C): CB 28.195 28.195 27.998 0.197 RESID 82 (C): H 8.059 8.059 7.597 0.462 RESID 83 (G): N 109.160 109.160 108.055 1.105 RESID 83 (G): H 8.000 8.000 7.473 0.527 N HA C CA CB H RESID 3 (Y): 1.247 0.071 0.765 -1.526 0.128 0.104 RESID 4 (S): 1.677 -0.053 0.705 -0.648 -0.023 -0.354 RESID 5 (T): -1.572 -0.010 0.824 -0.653 0.526 -0.059 RESID 6 (G): -1.645 ----- 1.408 0.190 ----- -0.162 RESID 7 (T): -3.296 0.334 1.991 -1.263 2.649 -0.247 RESID 8 (D): 0.809 -0.045 1.427 1.452 -0.451 0.463 RESID 9 (A): 0.751 0.037 0.420 -0.192 1.772 -0.202 RESID 10 (N): -2.212 0.253 0.452 -0.803 0.684 0.122 RESID 11 (T): 0.134 0.207 -0.155 -1.536 0.412 0.207 RESID 12 (L): -0.957 -0.267 1.395 1.172 0.415 0.024 RESID 13 (F): -2.476 0.311 -0.456 -2.365 0.318 0.026 RESID 14 (V): -9.169 0.512 0.331 -1.569 0.917 -0.564 RESID 15 (D): -5.284 -0.471 0.629 0.989 -1.244 -0.502 RESID 16 (G): -2.036 ----- 0.732 0.103 ----- 0.329 RESID 17 (E): 2.769 -0.335 1.038 2.478 0.115 0.565 RESID 18 (R): 0.627 0.467 0.645 -0.438 -0.307 -0.121 RESID 19 (V): 0.937 0.267 1.012 0.007 0.390 0.542 RESID 20 (L): 0.615 -0.027 0.348 -0.173 -1.438 -0.040 RESID 21 (C): -1.540 0.538 1.194 0.272 1.727 0.444 RESID 22 (F): 2.235 0.216 4.313 3.509 0.600 0.799 RESID 23 (H): 6.700 ----- ----- ----- ----- 0.283 RESID 25 (P): ----- ----- -0.989 ----- ----- ----- RESID 26 (L): 1.341 -0.016 -0.036 0.109 -0.482 -0.863 RESID 27 (I): -3.347 -0.185 1.122 -0.539 1.652 -0.472 RESID 28 (Y): 1.253 -0.207 1.349 0.650 0.625 0.440 RESID 29 (E): 0.139 0.024 1.348 1.307 -1.523 -0.146 RESID 30 (A): 1.579 0.237 1.153 0.562 1.669 0.524 RESID 31 (K): 2.543 0.355 0.949 -0.276 -0.323 0.964 RESID 32 (V): -0.554 -0.299 1.908 0.750 0.702 -0.243 RESID 33 (L): -1.130 0.344 1.603 0.350 1.285 1.885 RESID 34 (K): 0.405 0.294 1.504 -0.454 2.379 0.245 RESID 35 (T): 0.422 0.569 0.885 1.558 1.854 0.843 RESID 36 (K): -2.474 0.059 ----- 1.335 0.629 0.643 RESID 37 (P): ----- -0.168 0.072 1.067 0.556 ----- RESID 38 (D): -2.273 -0.010 0.826 -1.957 0.211 0.182 RESID 39 (A): 3.568 -0.267 1.212 -0.134 -0.365 -0.184 RESID 40 (T): 0.573 -0.351 ----- -1.644 1.927 0.014 RESID 41 (P): ----- -0.658 -0.661 0.393 2.186 ----- RESID 42 (V): 3.879 -0.847 1.756 4.728 -1.141 -0.052 RESID 43 (E): 2.275 0.649 0.862 -1.004 2.878 -1.908 RESID 44 (Y): 1.501 0.621 0.231 0.073 0.062 1.001 RESID 45 (Y): 5.792 0.328 1.278 1.395 -0.384 0.901 RESID 46 (I): 0.852 -0.201 0.282 -0.655 -0.337 0.566 RESID 47 (H): -1.646 0.062 1.518 -0.508 -1.216 -0.103 RESID 48 (Y): 6.442 -0.608 -0.357 ----- -1.244 -0.617 RESID 49 (A): -0.292 -0.242 ----- 0.202 -0.877 -0.740 RESID 50 (G): ----- ----- 1.525 0.678 ----- ----- RESID 51 (W): 2.969 0.091 ----- -0.268 0.531 0.390 RESID 53 (K): ----- -0.006 0.517 0.453 -0.656 ----- RESID 54 (N): -0.215 -0.303 0.542 0.442 0.344 -0.378 RESID 55 (W): -2.058 0.157 -0.308 ----- 0.648 -0.433 RESID 56 (D): 4.305 0.473 1.919 0.449 -0.605 -0.597 RESID 57 (E): -3.891 0.128 -0.205 -0.343 ----- -0.629 RESID 58 (W): -5.424 -0.039 1.145 0.614 -0.462 0.466 RESID 59 (V): 3.328 0.129 ----- 0.051 0.560 1.415 RESID 60 (P): ----- 0.216 1.166 -0.476 0.351 ----- RESID 61 (E): -3.063 0.636 -1.569 1.259 ----- -0.204 RESID 62 (N): -8.178 0.166 0.555 -0.476 -0.501 -0.295 RESID 63 (R): -0.006 0.321 -1.068 0.554 1.161 0.519 RESID 64 (V): 2.363 0.103 -1.372 0.422 -0.190 0.581 RESID 65 (L): -4.708 -0.070 1.597 0.222 -0.470 0.295 RESID 66 (K): -6.173 0.152 2.202 -1.704 0.157 0.160 RESID 67 (Y): 0.979 -0.476 0.051 0.269 -0.702 0.335 RESID 68 (N): -1.525 0.052 0.758 -0.436 -1.539 -0.749 RESID 69 (D): -4.247 0.069 2.163 0.597 -0.055 -0.267 RESID 70 (D): 2.503 -0.064 0.898 0.010 0.194 -0.505 RESID 71 (N): 0.607 0.196 0.331 -0.730 -0.275 0.891 RESID 72 (V): 3.438 -0.217 1.937 1.020 0.790 0.041 RESID 73 (K): 0.699 0.199 0.808 -0.043 -0.424 -0.279 RESID 74 (R): 1.259 0.064 -0.137 -0.527 0.148 -0.537 RESID 75 (R): -1.121 -0.112 0.497 -0.075 -0.447 0.019 RESID 76 (Q): 1.211 -0.001 0.691 0.149 0.450 -0.048 RESID 77 (E): -0.618 ----- 0.966 -0.370 -0.005 0.256 RESID 78 (L): 0.328 -0.223 0.270 -0.016 0.220 -0.372 RESID 79 (A): -0.091 0.059 1.008 -0.302 -0.097 -0.526 RESID 80 (R): -1.132 0.205 0.456 -0.520 0.255 -0.169 RESID 81 (Q): 2.753 0.155 0.495 -0.727 0.234 0.239 RESID 82 (C): 0.632 0.289 -0.568 -1.383 0.197 0.462 RESID 83 (G): 1.105 ----- ----- ----- ----- 0.527 DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 74 Average Difference: 0.057 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 77 Average Difference: -0.072 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 73 Average Difference: -0.745 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 75 Average Difference: -0.063 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 72 Average Difference: -0.260 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 74 Average Difference: -0.069 +/- 0.572 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 122.413 -2.288 RESID 2 (N): C 175.418 175.418 174.140 1.278 RESID 2 (N): CA 53.057 53.057 53.399 -0.342 RESID 2 (N): CB 38.892 38.892 40.002 -1.110 RESID 2 (N): H 8.437 8.437 8.177 0.260 RESID 3 (Y): N 120.873 120.873 122.223 -1.350 RESID 3 (Y): HA 4.584 4.584 4.359 0.225 RESID 3 (Y): C 176.500 176.500 175.901 0.599 RESID 3 (Y): CA 58.017 58.017 59.441 -1.424 RESID 3 (Y): CB 38.877 38.877 38.791 0.086 RESID 3 (Y): H 8.139 8.139 8.484 -0.345 RESID 4 (S): N 117.320 117.320 111.628 5.692 RESID 4 (S): HA 4.515 4.515 4.597 -0.082 RESID 4 (S): C 175.362 175.362 172.934 2.428 RESID 4 (S): CA 58.305 58.305 57.464 0.841 RESID 4 (S): CB 64.126 64.126 65.698 -1.572 RESID 4 (S): H 8.298 8.298 7.698 0.600 RESID 5 (T): N 115.184 115.184 117.289 -2.105 RESID 5 (T): HA 4.379 4.379 4.309 0.070 RESID 5 (T): C 175.905 175.905 174.844 1.061 RESID 5 (T): CA 62.094 62.094 63.542 -1.448 RESID 5 (T): CB 69.904 69.904 68.979 0.925 RESID 5 (T): H 8.213 8.213 8.391 -0.178 RESID 6 (G): N 111.050 111.050 113.797 -2.747 RESID 6 (G): C 175.087 175.087 172.890 2.197 RESID 6 (G): CA 45.467 45.467 45.085 0.382 RESID 6 (G): H 8.410 8.410 8.144 0.266 RESID 7 (T): N 113.255 113.255 112.904 0.351 RESID 7 (T): HA 4.312 4.312 4.371 -0.059 RESID 7 (T): C 174.990 174.990 174.352 0.638 RESID 7 (T): CA 61.878 61.878 61.809 0.070 RESID 7 (T): CB 69.940 69.940 69.505 0.435 RESID 7 (T): H 8.080 8.080 8.106 -0.026 RESID 8 (D): N 122.616 122.616 123.172 -0.556 RESID 8 (D): HA 4.599 4.599 4.791 -0.192 RESID 8 (D): C 176.378 176.378 175.819 0.559 RESID 8 (D): CA 54.525 54.525 54.053 0.471 RESID 8 (D): CB 41.231 41.231 41.419 -0.188 RESID 8 (D): H 8.369 8.369 8.505 -0.136 RESID 9 (A): N 123.931 123.931 122.520 1.411 RESID 9 (A): HA 4.331 4.331 4.100 0.231 RESID 9 (A): C 177.962 177.962 177.218 0.744 RESID 9 (A): CA 52.445 52.445 53.329 -0.884 RESID 9 (A): CB 19.659 19.659 19.470 0.189 RESID 9 (A): H 8.185 8.185 7.691 0.494 RESID 10 (N): N 118.378 118.378 112.157 6.221 RESID 10 (N): HA 4.781 4.781 4.344 0.437 RESID 10 (N): C 175.933 175.933 175.508 0.425 RESID 10 (N): CA 53.350 53.350 55.698 -2.348 RESID 10 (N): CB 39.109 39.109 37.031 2.078 RESID 10 (N): H 8.487 8.487 8.563 -0.076 RESID 11 (T): N 110.937 110.937 114.909 -3.972 RESID 11 (T): HA 4.583 4.583 4.359 0.224 RESID 11 (T): C 175.234 175.234 175.210 0.024 RESID 11 (T): CA 60.530 60.530 62.843 -2.313 RESID 11 (T): CB 70.412 70.412 70.001 0.411 RESID 11 (T): H 7.678 7.678 8.456 -0.778 RESID 12 (L): N 122.990 122.990 120.518 2.472 RESID 12 (L): HA 3.831 3.831 4.402 -0.571 RESID 12 (L): C 177.132 177.132 176.139 0.993 RESID 12 (L): CA 57.409 57.409 54.574 2.835 RESID 12 (L): CB 42.609 42.609 41.681 0.929 RESID 12 (L): H 8.671 8.671 8.555 0.116 RESID 13 (F): N 114.740 114.740 118.979 -4.239 RESID 13 (F): HA 5.100 5.100 4.911 0.189 RESID 13 (F): C 175.366 175.366 175.150 0.216 RESID 13 (F): CA 55.102 55.102 57.174 -2.072 RESID 13 (F): CB 40.461 40.461 40.988 -0.527 RESID 13 (F): H 7.488 7.488 7.367 0.121 RESID 14 (V): N 113.431 113.431 120.033 -6.602 RESID 14 (V): HA 4.910 4.910 4.456 0.454 RESID 14 (V): C 175.633 175.633 174.850 0.783 RESID 14 (V): CA 58.834 58.834 60.574 -1.740 RESID 14 (V): CB 35.939 35.939 36.202 -0.263 RESID 14 (V): H 8.372 8.372 8.911 -0.539 RESID 15 (D): N 120.209 120.209 123.879 -3.670 RESID 15 (D): HA 3.941 3.941 4.458 -0.517 RESID 15 (D): C 178.375 178.375 177.663 0.712 RESID 15 (D): CA 56.493 56.493 55.738 0.755 RESID 15 (D): CB 39.856 39.856 41.141 -1.285 RESID 15 (D): H 8.068 8.068 8.821 -0.753 RESID 16 (G): N 112.740 112.740 114.531 -1.791 RESID 16 (G): C 174.478 174.478 173.881 0.597 RESID 16 (G): CA 45.060 45.060 44.989 0.071 RESID 16 (G): H 9.158 9.158 8.894 0.264 RESID 17 (E): N 124.150 124.150 121.762 2.388 RESID 17 (E): HA 3.995 3.995 4.270 -0.275 RESID 17 (E): C 176.445 176.445 175.544 0.901 RESID 17 (E): CA 57.773 57.773 55.644 2.129 RESID 17 (E): CB 31.378 31.378 30.924 0.454 RESID 17 (E): H 8.234 8.234 7.709 0.525 RESID 18 (R): N 127.394 127.394 127.971 -0.577 RESID 18 (R): HA 4.648 4.648 4.212 0.436 RESID 18 (R): C 175.783 175.783 175.009 0.774 RESID 18 (R): CA 56.400 56.400 56.858 -0.458 RESID 18 (R): CB 30.190 30.190 30.453 -0.263 RESID 18 (R): H 8.447 8.447 8.586 -0.139 RESID 19 (V): N 120.632 120.632 119.163 1.469 RESID 19 (V): HA 4.889 4.889 4.661 0.228 RESID 19 (V): C 174.662 174.662 173.372 1.290 RESID 19 (V): CA 59.728 59.728 59.129 0.599 RESID 19 (V): CB 35.761 35.761 35.293 0.468 RESID 19 (V): H 8.633 8.633 8.032 0.601 RESID 20 (L): N 119.290 119.290 119.075 0.215 RESID 20 (L): HA 5.016 5.016 4.830 0.186 RESID 20 (L): C 175.847 175.847 175.521 0.326 RESID 20 (L): CA 53.232 53.232 53.782 -0.550 RESID 20 (L): CB 43.781 43.781 44.061 -0.280 RESID 20 (L): H 8.417 8.417 8.170 0.247 RESID 21 (C): N 121.012 121.012 121.744 -0.732 RESID 21 (C): HA 5.329 5.329 4.972 0.357 RESID 21 (C): C 175.318 175.318 173.872 1.446 RESID 21 (C): CA 57.557 57.557 57.049 0.508 RESID 21 (C): CB 30.411 30.411 29.966 0.445 RESID 21 (C): H 9.277 9.277 8.781 0.496 RESID 22 (F): N 128.509 128.509 126.552 1.957 RESID 22 (F): HA 5.062 5.062 5.247 -0.185 RESID 22 (F): C 178.020 178.020 174.101 3.919 RESID 22 (F): CA 59.627 59.627 56.112 3.515 RESID 22 (F): CB 41.010 41.010 40.824 0.186 RESID 22 (F): H 9.132 9.132 8.117 1.015 RESID 23 (H): N 123.679 123.679 118.206 5.473 RESID 23 (H): H 9.025 9.025 8.790 0.235 RESID 25 (P): C 175.882 175.882 175.844 0.038 RESID 26 (L): N 117.460 117.460 117.738 -0.278 RESID 26 (L): HA 4.524 4.524 4.507 0.017 RESID 26 (L): C 174.366 174.366 174.954 -0.588 RESID 26 (L): CA 53.718 53.718 53.476 0.242 RESID 26 (L): CB 44.651 44.651 45.806 -1.155 RESID 26 (L): H 6.785 6.785 7.483 -0.698 RESID 27 (I): N 116.195 116.195 119.556 -3.361 RESID 27 (I): HA 3.887 3.887 4.375 -0.488 RESID 27 (I): C 175.349 175.349 174.855 0.494 RESID 27 (I): CA 60.413 60.413 60.740 -0.327 RESID 27 (I): CB 40.147 40.147 39.196 0.951 RESID 27 (I): H 7.404 7.404 8.122 -0.718 RESID 28 (Y): N 124.078 124.078 126.381 -2.303 RESID 28 (Y): HA 4.609 4.609 4.877 -0.268 RESID 28 (Y): C 176.170 176.170 174.866 1.304 RESID 28 (Y): CA 56.903 56.903 56.423 0.480 RESID 28 (Y): CB 42.572 42.572 41.355 1.217 RESID 28 (Y): H 8.608 8.608 8.477 0.131 RESID 29 (E): N 121.988 121.988 121.731 0.257 RESID 29 (E): HA 4.495 4.495 4.417 0.078 RESID 29 (E): C 176.429 176.429 175.300 1.129 RESID 29 (E): CA 57.703 57.703 56.808 0.895 RESID 29 (E): CB 29.381 29.381 31.018 -1.637 RESID 29 (E): H 8.779 8.779 8.936 -0.157 RESID 30 (A): N 128.879 128.879 126.379 2.500 RESID 30 (A): HA 4.888 4.888 4.643 0.245 RESID 30 (A): C 176.037 176.037 174.811 1.226 RESID 30 (A): CA 51.500 51.500 51.069 0.431 RESID 30 (A): CB 24.469 24.469 22.821 1.648 RESID 30 (A): H 9.039 9.039 8.366 0.673 RESID 31 (K): N 121.450 121.450 118.529 2.921 RESID 31 (K): HA 5.108 5.108 4.746 0.362 RESID 31 (K): C 175.578 175.578 174.496 1.082 RESID 31 (K): CA 54.700 54.700 54.992 -0.292 RESID 31 (K): CB 36.978 36.978 37.249 -0.271 RESID 31 (K): H 8.654 8.654 7.673 0.981 RESID 32 (V): N 124.316 124.316 122.961 1.355 RESID 32 (V): HA 3.807 3.807 4.585 -0.778 RESID 32 (V): C 177.221 177.221 175.739 1.482 RESID 32 (V): CA 63.257 63.257 63.007 0.250 RESID 32 (V): CB 32.335 32.335 31.805 0.530 RESID 32 (V): H 8.133 8.133 8.433 -0.300 RESID 33 (L): N 128.950 128.950 130.366 -1.416 RESID 33 (L): HA 4.553 4.553 4.915 -0.362 RESID 33 (L): C 177.928 177.928 175.977 1.951 RESID 33 (L): CA 55.903 55.903 54.596 1.307 RESID 33 (L): CB 43.621 43.621 44.016 -0.395 RESID 33 (L): H 9.819 9.819 8.534 1.285 RESID 34 (K): N 115.715 115.715 117.630 -1.915 RESID 34 (K): HA 4.841 4.841 4.603 0.238 RESID 34 (K): C 175.536 175.536 174.551 0.985 RESID 34 (K): CA 55.223 55.223 55.655 -0.432 RESID 34 (K): CB 37.335 37.335 35.631 1.704 RESID 34 (K): H 7.568 7.568 7.676 -0.108 RESID 35 (T): N 117.005 117.005 115.010 1.995 RESID 35 (T): HA 5.080 5.080 4.801 0.279 RESID 35 (T): C 174.281 174.281 173.765 0.516 RESID 35 (T): CA 62.383 62.383 60.840 1.543 RESID 35 (T): CB 71.987 71.987 71.139 0.847 RESID 35 (T): H 9.155 9.155 8.334 0.821 RESID 36 (K): N 125.603 125.603 124.966 0.637 RESID 36 (K): HA 4.907 4.907 4.866 0.041 RESID 36 (K): CA 53.862 53.862 52.568 1.294 RESID 36 (K): CB 34.022 34.022 33.374 0.648 RESID 36 (K): H 8.846 8.846 8.363 0.483 RESID 37 (P): HA 4.416 4.416 4.623 -0.207 RESID 37 (P): C 176.509 176.509 176.332 0.177 RESID 37 (P): CA 64.125 64.125 63.392 0.733 RESID 37 (P): CB 32.454 32.454 31.754 0.700 RESID 38 (D): N 115.739 115.739 118.659 -2.920 RESID 38 (D): HA 4.567 4.567 4.552 0.015 RESID 38 (D): C 176.196 176.196 175.005 1.191 RESID 38 (D): CA 53.325 53.325 54.820 -1.495 RESID 38 (D): CB 40.048 40.048 39.552 0.496 RESID 38 (D): H 8.551 8.551 8.410 0.141 RESID 39 (A): N 124.181 124.181 120.418 3.763 RESID 39 (A): HA 4.316 4.316 4.529 -0.213 RESID 39 (A): C 176.207 176.207 174.936 1.271 RESID 39 (A): CA 51.618 51.618 51.733 -0.115 RESID 39 (A): CB 20.921 20.921 21.203 -0.281 RESID 39 (A): H 7.046 7.046 7.149 -0.103 RESID 40 (T): N 113.038 113.038 112.529 0.509 RESID 40 (T): HA 4.482 4.482 4.839 -0.357 RESID 40 (T): CA 58.212 58.212 59.814 -1.602 RESID 40 (T): CB 71.279 71.279 69.451 1.828 RESID 40 (T): H 8.078 8.078 8.057 0.021 RESID 41 (P): HA 4.022 4.022 4.630 -0.608 RESID 41 (P): C 174.649 174.649 175.126 -0.477 RESID 41 (P): CA 63.246 63.246 63.008 0.238 RESID 41 (P): CB 35.350 35.350 32.919 2.431 RESID 42 (V): N 120.912 120.912 117.455 3.457 RESID 42 (V): HA 3.523 3.523 4.324 -0.801 RESID 42 (V): C 175.393 175.393 173.505 1.888 RESID 42 (V): CA 64.893 64.893 60.353 4.540 RESID 42 (V): CB 32.376 32.376 33.631 -1.255 RESID 42 (V): H 8.174 8.174 8.019 0.155 RESID 43 (E): N 120.415 120.415 117.885 2.530 RESID 43 (E): HA 5.393 5.393 4.644 0.749 RESID 43 (E): C 175.079 175.079 174.181 0.898 RESID 43 (E): CA 53.700 53.700 54.565 -0.865 RESID 43 (E): CB 35.141 35.141 32.185 2.956 RESID 43 (E): H 6.519 6.519 8.297 -1.778 RESID 44 (Y): N 118.015 118.015 116.901 1.114 RESID 44 (Y): HA 5.269 5.269 4.858 0.411 RESID 44 (Y): C 174.125 174.125 174.511 -0.386 RESID 44 (Y): CA 56.891 56.891 56.893 -0.002 RESID 44 (Y): CB 42.521 42.521 42.593 -0.072 RESID 44 (Y): H 9.280 9.280 8.230 1.050 RESID 45 (Y): N 129.018 129.018 122.999 6.019 RESID 45 (Y): HA 4.232 4.232 4.394 -0.162 RESID 45 (Y): C 174.497 174.497 173.203 1.294 RESID 45 (Y): CA 56.737 56.737 58.222 -1.485 RESID 45 (Y): CB 37.391 37.391 38.406 -1.015 RESID 45 (Y): H 8.957 8.957 8.912 0.045 RESID 46 (I): N 129.061 129.061 127.120 1.941 RESID 46 (I): HA 4.426 4.426 4.771 -0.345 RESID 46 (I): C 174.481 174.481 174.406 0.075 RESID 46 (I): CA 57.489 57.489 58.323 -0.834 RESID 46 (I): CB 39.811 39.811 39.555 0.256 RESID 46 (I): H 8.515 8.515 7.530 0.985 RESID 47 (H): N 118.453 118.453 121.091 -2.638 RESID 47 (H): HA 4.875 4.875 4.904 -0.029 RESID 47 (H): C 174.839 174.839 173.487 1.352 RESID 47 (H): CA 53.359 53.359 53.815 -0.456 RESID 47 (H): CB 31.391 31.391 32.625 -1.234 RESID 47 (H): H 7.801 7.801 8.032 -0.231 RESID 48 (Y): N 128.932 128.932 124.190 4.742 RESID 48 (Y): HA 3.771 3.771 4.490 -0.719 RESID 48 (Y): C 175.615 175.615 176.385 -0.770 RESID 48 (Y): CB 37.032 37.032 38.427 -1.395 RESID 48 (Y): H 7.993 7.993 8.789 -0.796 RESID 49 (A): N 125.452 125.452 127.029 -1.577 RESID 49 (A): HA 3.938 3.938 4.375 -0.437 RESID 49 (A): CA 53.492 53.492 53.461 0.031 RESID 49 (A): CB 18.151 18.151 19.326 -1.175 RESID 49 (A): H 7.840 7.840 8.538 -0.698 RESID 50 (G): C 175.101 175.101 173.887 1.214 RESID 50 (G): CA 45.555 45.555 44.836 0.719 RESID 51 (W): N 122.122 122.122 119.496 2.626 RESID 51 (W): HA 4.961 4.961 4.954 0.007 RESID 51 (W): CA 55.104 55.104 55.389 -0.285 RESID 51 (W): CB 31.027 31.027 30.911 0.116 RESID 51 (W): H 8.068 8.068 7.534 0.534 RESID 53 (K): HA 4.539 4.539 4.356 0.183 RESID 53 (K): C 178.251 178.251 178.006 0.245 RESID 53 (K): CA 58.133 58.133 57.599 0.534 RESID 53 (K): CB 32.157 32.157 32.336 -0.178 RESID 54 (N): N 117.944 117.944 118.546 -0.602 RESID 54 (N): HA 4.358 4.358 4.629 -0.271 RESID 54 (N): C 176.241 176.241 175.749 0.492 RESID 54 (N): CA 55.481 55.481 55.044 0.437 RESID 54 (N): CB 37.232 37.232 38.519 -1.287 RESID 54 (N): H 8.436 8.436 7.898 0.538 RESID 55 (W): N 118.384 118.384 121.037 -2.653 RESID 55 (W): HA 4.736 4.736 4.441 0.295 RESID 55 (W): C 175.692 175.692 175.322 0.370 RESID 55 (W): CB 30.204 30.204 29.870 0.334 RESID 55 (W): H 7.625 7.625 7.548 0.077 RESID 56 (D): N 121.933 121.933 117.314 4.619 RESID 56 (D): HA 4.857 4.857 3.548 1.309 RESID 56 (D): C 177.566 177.566 174.991 2.575 RESID 56 (D): CA 55.569 55.569 54.855 0.714 RESID 56 (D): CB 38.446 38.446 38.839 -0.393 RESID 56 (D): H 7.554 7.554 7.830 -0.276 RESID 57 (E): N 117.357 117.357 121.049 -3.692 RESID 57 (E): HA 4.833 4.833 4.486 0.347 RESID 57 (E): C 175.303 175.303 176.064 -0.761 RESID 57 (E): CA 54.857 54.857 55.002 -0.145 RESID 57 (E): H 7.735 7.735 7.810 -0.075 RESID 58 (W): N 122.189 122.189 127.486 -5.297 RESID 58 (W): HA 5.326 5.326 5.098 0.228 RESID 58 (W): C 177.910 177.910 176.273 1.637 RESID 58 (W): CA 57.439 57.439 57.279 0.161 RESID 58 (W): CB 29.712 29.712 29.476 0.236 RESID 58 (W): H 8.842 8.842 7.829 1.013 RESID 59 (V): N 122.442 122.442 120.766 1.676 RESID 59 (V): HA 4.952 4.952 4.782 0.170 RESID 59 (V): CA 58.253 58.253 57.983 0.270 RESID 59 (V): CB 34.931 34.931 33.499 1.432 RESID 59 (V): H 10.069 10.069 8.257 1.812 RESID 60 (P): HA 5.031 5.031 5.067 -0.036 RESID 60 (P): C 179.375 179.375 178.197 1.178 RESID 60 (P): CA 62.170 62.170 62.034 0.136 RESID 60 (P): CB 32.840 32.840 33.351 -0.511 RESID 61 (E): N 118.470 118.470 121.383 -2.913 RESID 61 (E): HA 4.052 4.052 3.566 0.486 RESID 61 (E): C 176.610 176.610 178.364 -1.754 RESID 61 (E): CA 60.602 60.602 59.609 0.993 RESID 61 (E): H 8.645 8.645 9.117 -0.472 RESID 62 (N): N 109.601 109.601 116.670 -7.069 RESID 62 (N): HA 4.685 4.685 4.556 0.129 RESID 62 (N): C 177.270 177.270 176.798 0.472 RESID 62 (N): CA 55.397 55.397 55.978 -0.581 RESID 62 (N): CB 37.334 37.334 38.300 -0.966 RESID 62 (N): H 8.065 8.065 8.448 -0.383 RESID 63 (R): N 119.388 119.388 117.776 1.612 RESID 63 (R): HA 4.458 4.458 4.190 0.268 RESID 63 (R): C 173.722 173.722 174.666 -0.944 RESID 63 (R): CA 56.806 56.806 55.933 0.873 RESID 63 (R): CB 31.747 31.747 31.031 0.716 RESID 63 (R): H 8.186 8.186 7.809 0.377 RESID 64 (V): N 120.468 120.468 117.721 2.747 RESID 64 (V): HA 4.130 4.130 4.388 -0.258 RESID 64 (V): C 173.923 173.923 175.072 -1.149 RESID 64 (V): CA 62.217 62.217 61.186 1.031 RESID 64 (V): CB 32.316 32.316 34.287 -1.971 RESID 64 (V): H 7.736 7.736 7.322 0.414 RESID 65 (L): N 124.312 124.312 122.149 2.163 RESID 65 (L): HA 4.860 4.860 5.108 -0.248 RESID 65 (L): C 177.123 177.123 175.790 1.333 RESID 65 (L): CA 52.867 52.867 53.491 -0.624 RESID 65 (L): CB 45.672 45.672 44.828 0.844 RESID 65 (L): H 8.858 8.858 8.045 0.813 RESID 66 (K): N 119.103 119.103 119.729 -0.626 RESID 66 (K): HA 4.565 4.565 4.435 0.130 RESID 66 (K): C 177.758 177.758 176.006 1.752 RESID 66 (K): CA 54.712 54.712 55.949 -1.236 RESID 66 (K): CB 33.144 33.144 32.898 0.246 RESID 66 (K): H 8.577 8.577 8.304 0.273 RESID 67 (Y): N 123.006 123.006 122.862 0.144 RESID 67 (Y): HA 3.988 3.988 4.488 -0.500 RESID 67 (Y): C 174.536 174.536 174.516 0.020 RESID 67 (Y): CA 59.137 59.137 58.870 0.267 RESID 67 (Y): CB 38.155 38.155 38.781 -0.626 RESID 67 (Y): H 8.953 8.953 8.490 0.463 RESID 68 (N): N 124.241 124.241 124.588 -0.347 RESID 68 (N): HA 4.696 4.696 4.834 -0.138 RESID 68 (N): C 175.073 175.073 174.219 0.854 RESID 68 (N): CA 51.472 51.472 52.049 -0.577 RESID 68 (N): CB 39.089 39.089 41.603 -2.514 RESID 68 (N): H 7.058 7.058 7.899 -0.841 RESID 69 (D): N 118.358 118.358 119.082 -0.724 RESID 69 (D): HA 4.202 4.202 4.313 -0.111 RESID 69 (D): C 179.011 179.011 176.562 2.449 RESID 69 (D): CA 57.880 57.880 56.687 1.193 RESID 69 (D): CB 40.773 40.773 40.693 0.080 RESID 69 (D): H 8.531 8.531 8.837 -0.306 RESID 70 (D): N 119.894 119.894 118.351 1.543 RESID 70 (D): HA 4.308 4.308 4.589 -0.281 RESID 70 (D): C 179.533 179.533 177.482 2.051 RESID 70 (D): CA 57.543 57.543 55.232 2.311 RESID 70 (D): CB 40.329 40.329 41.278 -0.949 RESID 70 (D): H 8.169 8.169 8.326 -0.157 RESID 71 (N): N 119.689 119.689 118.852 0.837 RESID 71 (N): HA 4.620 4.620 4.477 0.143 RESID 71 (N): C 178.233 178.233 177.392 0.841 RESID 71 (N): CA 54.994 54.994 55.502 -0.508 RESID 71 (N): CB 38.119 38.119 38.712 -0.593 RESID 71 (N): H 8.651 8.651 7.244 1.407 RESID 72 (V): N 123.638 123.638 120.111 3.527 RESID 72 (V): HA 3.352 3.352 3.593 -0.241 RESID 72 (V): C 179.176 179.176 176.756 2.420 RESID 72 (V): CA 67.294 67.294 65.856 1.438 RESID 72 (V): CB 31.643 31.643 31.645 -0.002 RESID 72 (V): H 8.263 8.263 7.869 0.394 RESID 73 (K): N 121.004 121.004 118.920 2.084 RESID 73 (K): HA 4.047 4.047 3.957 0.090 RESID 73 (K): C 179.704 179.704 178.324 1.380 RESID 73 (K): CA 59.880 59.880 59.328 0.552 RESID 73 (K): CB 31.849 31.849 32.003 -0.154 RESID 73 (K): H 7.765 7.765 7.930 -0.165 RESID 74 (R): N 119.703 119.703 118.195 1.508 RESID 74 (R): HA 4.080 4.080 3.957 0.123 RESID 74 (R): C 178.575 178.575 178.501 0.074 RESID 74 (R): CA 58.979 58.979 59.618 -0.639 RESID 74 (R): CB 30.186 30.186 29.883 0.304 RESID 74 (R): H 7.674 7.674 7.802 -0.128 RESID 75 (R): N 119.121 119.121 119.946 -0.825 RESID 75 (R): HA 3.733 3.733 3.956 -0.223 RESID 75 (R): C 178.981 178.981 178.397 0.584 RESID 75 (R): CA 59.682 59.682 59.717 -0.035 RESID 75 (R): CB 29.527 29.527 29.858 -0.331 RESID 75 (R): H 7.940 7.940 7.665 0.275 RESID 76 (Q): N 118.873 118.873 118.620 0.253 RESID 76 (Q): HA 4.025 4.025 3.981 0.044 RESID 76 (Q): C 179.079 179.079 178.712 0.367 RESID 76 (Q): CA 58.707 58.707 59.039 -0.332 RESID 76 (Q): CB 28.602 28.602 28.440 0.162 RESID 76 (Q): H 8.017 8.017 7.713 0.304 RESID 77 (E): N 120.708 120.708 120.260 0.448 RESID 77 (E): C 179.953 179.953 179.155 0.798 RESID 77 (E): CA 59.043 59.043 59.144 -0.101 RESID 77 (E): CB 29.592 29.592 29.421 0.171 RESID 77 (E): H 8.316 8.316 8.268 0.048 RESID 78 (L): N 120.223 120.223 120.164 0.059 RESID 78 (L): HA 4.106 4.106 4.319 -0.213 RESID 78 (L): C 179.669 179.669 179.339 0.330 RESID 78 (L): CA 57.698 57.698 57.574 0.124 RESID 78 (L): CB 42.123 42.123 41.644 0.479 RESID 78 (L): H 8.208 8.208 8.410 -0.202 RESID 79 (A): N 120.746 120.746 121.980 -1.234 RESID 79 (A): HA 4.060 4.060 3.960 0.100 RESID 79 (A): C 180.416 180.416 179.717 0.699 RESID 79 (A): CA 54.592 54.592 55.222 -0.630 RESID 79 (A): CB 18.039 18.039 17.971 0.068 RESID 79 (A): H 7.799 7.799 8.420 -0.621 RESID 80 (R): N 117.793 117.793 117.645 0.148 RESID 80 (R): HA 4.191 4.191 4.245 -0.054 RESID 80 (R): C 179.041 179.041 178.420 0.621 RESID 80 (R): CA 58.248 58.248 58.719 -0.471 RESID 80 (R): CB 30.299 30.299 30.319 -0.020 RESID 80 (R): H 7.735 7.735 7.714 0.021 RESID 81 (Q): N 118.900 118.900 116.749 2.151 RESID 81 (Q): HA 4.218 4.218 4.024 0.194 RESID 81 (Q): C 177.856 177.856 178.314 -0.458 RESID 81 (Q): CA 57.577 57.577 58.246 -0.669 RESID 81 (Q): CB 28.999 28.999 28.820 0.179 RESID 81 (Q): H 8.019 8.019 7.828 0.191 RESID 82 (C): N 116.462 116.462 117.358 -0.896 RESID 82 (C): HA 4.548 4.548 4.215 0.333 RESID 82 (C): C 175.656 175.656 175.380 0.276 RESID 82 (C): CA 59.732 59.732 60.816 -1.084 RESID 82 (C): CB 28.195 28.195 28.278 -0.083 RESID 82 (C): H 8.059 8.059 8.200 -0.141 RESID 83 (G): N 109.160 109.160 105.451 3.709 RESID 83 (G): H 8.000 8.000 7.731 0.269 N HA C CA CB H RESID 3 (Y): -1.350 0.225 0.599 -1.424 0.086 -0.345 RESID 4 (S): 5.692 -0.082 2.428 0.841 -1.572 0.600 RESID 5 (T): -2.105 0.070 1.061 -1.448 0.925 -0.178 RESID 6 (G): -2.747 ----- 2.197 0.382 ----- 0.266 RESID 7 (T): 0.351 -0.059 0.638 0.070 0.435 -0.026 RESID 8 (D): -0.556 -0.192 0.559 0.471 -0.188 -0.136 RESID 9 (A): 1.411 0.231 0.744 -0.884 0.189 0.494 RESID 10 (N): 6.221 0.437 0.425 -2.348 2.078 -0.076 RESID 11 (T): -3.972 0.224 0.024 -2.313 0.411 -0.778 RESID 12 (L): 2.472 -0.571 0.993 2.835 0.929 0.116 RESID 13 (F): -4.239 0.189 0.216 -2.072 -0.527 0.121 RESID 14 (V): -6.602 0.454 0.783 -1.740 -0.263 -0.539 RESID 15 (D): -3.670 -0.517 0.712 0.755 -1.285 -0.753 RESID 16 (G): -1.791 ----- 0.597 0.071 ----- 0.264 RESID 17 (E): 2.388 -0.275 0.901 2.129 0.454 0.525 RESID 18 (R): -0.577 0.436 0.774 -0.458 -0.263 -0.139 RESID 19 (V): 1.469 0.228 1.290 0.599 0.468 0.601 RESID 20 (L): 0.215 0.186 0.326 -0.550 -0.280 0.247 RESID 21 (C): -0.732 0.357 1.446 0.508 0.445 0.496 RESID 22 (F): 1.957 -0.185 3.919 3.515 0.186 1.015 RESID 23 (H): 5.473 ----- ----- ----- ----- 0.235 RESID 25 (P): ----- ----- 0.038 ----- ----- ----- RESID 26 (L): -0.278 0.017 -0.588 0.242 -1.155 -0.698 RESID 27 (I): -3.361 -0.488 0.494 -0.327 0.951 -0.718 RESID 28 (Y): -2.303 -0.268 1.304 0.480 1.217 0.131 RESID 29 (E): 0.257 0.078 1.129 0.895 -1.637 -0.157 RESID 30 (A): 2.500 0.245 1.226 0.431 1.648 0.673 RESID 31 (K): 2.921 0.362 1.082 -0.292 -0.271 0.981 RESID 32 (V): 1.355 -0.778 1.482 0.250 0.530 -0.300 RESID 33 (L): -1.416 -0.362 1.951 1.307 -0.395 1.285 RESID 34 (K): -1.915 0.238 0.985 -0.432 1.704 -0.108 RESID 35 (T): 1.995 0.279 0.516 1.543 0.847 0.821 RESID 36 (K): 0.637 0.041 ----- 1.294 0.648 0.483 RESID 37 (P): ----- -0.207 0.177 0.733 0.700 ----- RESID 38 (D): -2.920 0.015 1.191 -1.495 0.496 0.141 RESID 39 (A): 3.763 -0.213 1.271 -0.115 -0.281 -0.103 RESID 40 (T): 0.509 -0.357 ----- -1.602 1.828 0.021 RESID 41 (P): ----- -0.608 -0.477 0.238 2.431 ----- RESID 42 (V): 3.457 -0.801 1.888 4.540 -1.255 0.155 RESID 43 (E): 2.530 0.749 0.898 -0.865 2.956 -1.778 RESID 44 (Y): 1.114 0.411 -0.386 -0.002 -0.072 1.050 RESID 45 (Y): 6.019 -0.162 1.294 -1.485 -1.015 0.045 RESID 46 (I): 1.941 -0.345 0.075 -0.834 0.256 0.985 RESID 47 (H): -2.638 -0.029 1.352 -0.456 -1.234 -0.231 RESID 48 (Y): 4.742 -0.719 -0.770 ----- -1.395 -0.796 RESID 49 (A): -1.577 -0.437 ----- 0.031 -1.175 -0.698 RESID 50 (G): ----- ----- 1.214 0.719 ----- ----- RESID 51 (W): 2.626 0.007 ----- -0.285 0.116 0.534 RESID 53 (K): ----- 0.183 0.245 0.534 -0.178 ----- RESID 54 (N): -0.602 -0.271 0.492 0.437 -1.287 0.538 RESID 55 (W): -2.653 0.295 0.370 ----- 0.334 0.077 RESID 56 (D): 4.619 1.309 2.575 0.714 -0.393 -0.276 RESID 57 (E): -3.692 0.347 -0.761 -0.145 ----- -0.075 RESID 58 (W): -5.297 0.228 1.637 0.161 0.236 1.013 RESID 59 (V): 1.676 0.170 ----- 0.270 1.432 1.812 RESID 60 (P): ----- -0.036 1.178 0.136 -0.511 ----- RESID 61 (E): -2.913 0.486 -1.754 0.993 ----- -0.472 RESID 62 (N): -7.069 0.129 0.472 -0.581 -0.966 -0.383 RESID 63 (R): 1.612 0.268 -0.944 0.873 0.716 0.377 RESID 64 (V): 2.747 -0.258 -1.149 1.031 -1.971 0.414 RESID 65 (L): 2.163 -0.248 1.333 -0.624 0.844 0.813 RESID 66 (K): -0.626 0.130 1.752 -1.236 0.246 0.273 RESID 67 (Y): 0.144 -0.500 0.020 0.267 -0.626 0.463 RESID 68 (N): -0.347 -0.138 0.854 -0.577 -2.514 -0.841 RESID 69 (D): -0.724 -0.111 2.449 1.193 0.080 -0.306 RESID 70 (D): 1.543 -0.281 2.051 2.311 -0.949 -0.157 RESID 71 (N): 0.837 0.143 0.841 -0.508 -0.593 1.407 RESID 72 (V): 3.527 -0.241 2.420 1.438 -0.002 0.394 RESID 73 (K): 2.084 0.090 1.380 0.552 -0.154 -0.165 RESID 74 (R): 1.508 0.123 0.074 -0.639 0.304 -0.128 RESID 75 (R): -0.825 -0.223 0.584 -0.035 -0.331 0.275 RESID 76 (Q): 0.253 0.044 0.367 -0.332 0.162 0.304 RESID 77 (E): 0.448 ----- 0.798 -0.101 0.171 0.048 RESID 78 (L): 0.059 -0.213 0.330 0.124 0.479 -0.202 RESID 79 (A): -1.234 0.100 0.699 -0.630 0.068 -0.621 RESID 80 (R): 0.148 -0.054 0.621 -0.471 -0.020 0.021 RESID 81 (Q): 2.151 0.194 -0.458 -0.669 0.179 0.191 RESID 82 (C): -0.896 0.333 0.276 -1.084 -0.083 -0.141 RESID 83 (G): 3.709 ----- ----- ----- ----- 0.269 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 74 Average Difference: -0.261 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 77 Average Difference: -0.019 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 73 Average Difference: -0.795 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 75 Average Difference: -0.087 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 72 Average Difference: -0.031 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 74 Average Difference: -0.120 +/- 0.590 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 120.125 120.125 119.427 0.698 RESID 2 (N): C 175.418 175.418 174.381 1.037 RESID 2 (N): CA 53.057 53.057 53.416 -0.359 RESID 2 (N): CB 38.892 38.892 39.671 -0.779 RESID 2 (N): H 8.437 8.437 8.665 -0.228 RESID 3 (Y): N 120.873 120.873 119.314 1.559 RESID 3 (Y): HA 4.584 4.584 4.520 0.064 RESID 3 (Y): C 176.500 176.500 175.064 1.436 RESID 3 (Y): CA 58.017 58.017 58.417 -0.400 RESID 3 (Y): CB 38.877 38.877 39.340 -0.463 RESID 3 (Y): H 8.139 8.139 8.358 -0.219 RESID 4 (S): N 117.320 117.320 115.759 1.561 RESID 4 (S): HA 4.515 4.515 4.312 0.203 RESID 4 (S): C 175.362 175.362 175.913 -0.551 RESID 4 (S): CA 58.305 58.305 60.546 -2.241 RESID 4 (S): CB 64.126 64.126 62.949 1.177 RESID 4 (S): H 8.298 8.298 8.326 -0.028 RESID 5 (T): N 115.184 115.184 114.232 0.952 RESID 5 (T): HA 4.379 4.379 4.161 0.218 RESID 5 (T): C 175.905 175.905 174.998 0.907 RESID 5 (T): CA 62.094 62.094 62.860 -0.766 RESID 5 (T): CB 69.904 69.904 68.914 0.990 RESID 5 (T): H 8.213 8.213 7.570 0.643 RESID 6 (G): N 111.050 111.050 112.378 -1.328 RESID 6 (G): C 175.087 175.087 173.814 1.273 RESID 6 (G): CA 45.467 45.467 45.156 0.311 RESID 6 (G): H 8.410 8.410 8.016 0.394 RESID 7 (T): N 113.255 113.255 116.161 -2.906 RESID 7 (T): HA 4.312 4.312 4.395 -0.083 RESID 7 (T): C 174.990 174.990 174.388 0.602 RESID 7 (T): CA 61.878 61.878 60.330 1.548 RESID 7 (T): CB 69.940 69.940 70.326 -0.385 RESID 7 (T): H 8.080 8.080 7.814 0.266 RESID 8 (D): N 122.616 122.616 126.668 -4.052 RESID 8 (D): HA 4.599 4.599 4.583 0.016 RESID 8 (D): C 176.378 176.378 176.599 -0.221 RESID 8 (D): CA 54.525 54.525 55.207 -0.682 RESID 8 (D): CB 41.231 41.231 41.009 0.222 RESID 8 (D): H 8.369 8.369 8.618 -0.249 RESID 9 (A): N 123.931 123.931 123.199 0.732 RESID 9 (A): HA 4.331 4.331 4.269 0.062 RESID 9 (A): C 177.962 177.962 177.822 0.140 RESID 9 (A): CA 52.445 52.445 52.087 0.358 RESID 9 (A): CB 19.659 19.659 19.837 -0.178 RESID 9 (A): H 8.185 8.185 8.326 -0.141 RESID 10 (N): N 118.378 118.378 119.848 -1.470 RESID 10 (N): HA 4.781 4.781 4.463 0.318 RESID 10 (N): C 175.933 175.933 175.075 0.858 RESID 10 (N): CA 53.350 53.350 54.906 -1.556 RESID 10 (N): CB 39.109 39.109 38.531 0.578 RESID 10 (N): H 8.487 8.487 8.903 -0.416 RESID 11 (T): N 110.937 110.937 110.355 0.582 RESID 11 (T): HA 4.583 4.583 4.352 0.231 RESID 11 (T): C 175.234 175.234 174.769 0.465 RESID 11 (T): CA 60.530 60.530 62.028 -1.498 RESID 11 (T): CB 70.412 70.412 70.132 0.280 RESID 11 (T): H 7.678 7.678 7.860 -0.182 RESID 12 (L): N 122.990 122.990 120.015 2.975 RESID 12 (L): HA 3.831 3.831 4.417 -0.586 RESID 12 (L): C 177.132 177.132 176.320 0.812 RESID 12 (L): CA 57.409 57.409 54.450 2.959 RESID 12 (L): CB 42.609 42.609 41.661 0.948 RESID 12 (L): H 8.671 8.671 8.394 0.277 RESID 13 (F): N 114.740 114.740 119.918 -5.178 RESID 13 (F): HA 5.100 5.100 4.574 0.526 RESID 13 (F): C 175.366 175.366 174.875 0.491 RESID 13 (F): CA 55.102 55.102 57.462 -2.360 RESID 13 (F): CB 40.461 40.461 39.078 1.383 RESID 13 (F): H 7.488 7.488 7.486 0.002 RESID 14 (V): N 113.431 113.431 124.624 -11.193 RESID 14 (V): HA 4.910 4.910 4.388 0.522 RESID 14 (V): C 175.633 175.633 175.364 0.269 RESID 14 (V): CA 58.834 58.834 60.739 -1.905 RESID 14 (V): CB 35.939 35.939 34.489 1.450 RESID 14 (V): H 8.372 8.372 8.574 -0.202 RESID 15 (D): N 120.209 120.209 124.942 -4.733 RESID 15 (D): HA 3.941 3.941 4.478 -0.537 RESID 15 (D): C 178.375 178.375 177.539 0.836 RESID 15 (D): CA 56.493 56.493 54.647 1.846 RESID 15 (D): CB 39.856 39.856 40.762 -0.906 RESID 15 (D): H 8.068 8.068 8.595 -0.527 RESID 16 (G): N 112.740 112.740 112.216 0.524 RESID 16 (G): C 174.478 174.478 174.497 -0.019 RESID 16 (G): CA 45.060 45.060 45.109 -0.049 RESID 16 (G): H 9.158 9.158 9.052 0.106 RESID 17 (E): N 124.150 124.150 121.493 2.657 RESID 17 (E): HA 3.995 3.995 4.489 -0.494 RESID 17 (E): C 176.445 176.445 175.387 1.058 RESID 17 (E): CA 57.773 57.773 54.640 3.133 RESID 17 (E): CB 31.378 31.378 31.396 -0.018 RESID 17 (E): H 8.234 8.234 7.640 0.594 RESID 18 (R): N 127.394 127.394 126.711 0.683 RESID 18 (R): HA 4.648 4.648 4.264 0.384 RESID 18 (R): C 175.783 175.783 175.029 0.754 RESID 18 (R): CA 56.400 56.400 56.888 -0.488 RESID 18 (R): CB 30.190 30.190 30.716 -0.526 RESID 18 (R): H 8.447 8.447 8.604 -0.157 RESID 19 (V): N 120.632 120.632 118.724 1.908 RESID 19 (V): HA 4.889 4.889 4.686 0.203 RESID 19 (V): C 174.662 174.662 173.446 1.216 RESID 19 (V): CA 59.728 59.728 59.097 0.631 RESID 19 (V): CB 35.761 35.761 35.283 0.478 RESID 19 (V): H 8.633 8.633 8.682 -0.049 RESID 20 (L): N 119.290 119.290 118.771 0.519 RESID 20 (L): HA 5.016 5.016 5.087 -0.071 RESID 20 (L): C 175.847 175.847 175.529 0.318 RESID 20 (L): CA 53.232 53.232 53.568 -0.336 RESID 20 (L): CB 43.781 43.781 44.498 -0.717 RESID 20 (L): H 8.417 8.417 7.939 0.478 RESID 21 (C): N 121.012 121.012 121.917 -0.905 RESID 21 (C): HA 5.329 5.329 5.283 0.046 RESID 21 (C): C 175.318 175.318 173.846 1.472 RESID 21 (C): CA 57.557 57.557 56.145 1.412 RESID 21 (C): CB 30.411 30.411 29.506 0.905 RESID 21 (C): H 9.277 9.277 9.111 0.166 RESID 22 (F): N 128.509 128.509 126.020 2.489 RESID 22 (F): HA 5.062 5.062 5.213 -0.151 RESID 22 (F): C 178.020 178.020 173.711 4.309 RESID 22 (F): CA 59.627 59.627 55.910 3.716 RESID 22 (F): CB 41.010 41.010 40.843 0.167 RESID 22 (F): H 9.132 9.132 7.601 1.531 RESID 23 (H): N 123.679 123.679 116.898 6.781 RESID 23 (H): H 9.025 9.025 8.960 0.065 RESID 25 (P): C 175.882 175.882 176.279 -0.397 RESID 26 (L): N 117.460 117.460 115.050 2.410 RESID 26 (L): HA 4.524 4.524 4.502 0.022 RESID 26 (L): C 174.366 174.366 174.837 -0.471 RESID 26 (L): CA 53.718 53.718 53.863 -0.145 RESID 26 (L): CB 44.651 44.651 44.426 0.225 RESID 26 (L): H 6.785 6.785 7.806 -1.021 RESID 27 (I): N 116.195 116.195 121.205 -5.010 RESID 27 (I): HA 3.887 3.887 4.228 -0.341 RESID 27 (I): C 175.349 175.349 175.261 0.088 RESID 27 (I): CA 60.413 60.413 61.639 -1.226 RESID 27 (I): CB 40.147 40.147 38.145 2.002 RESID 27 (I): H 7.404 7.404 8.036 -0.632 RESID 28 (Y): N 124.078 124.078 128.383 -4.305 RESID 28 (Y): HA 4.609 4.609 4.858 -0.249 RESID 28 (Y): C 176.170 176.170 175.236 0.934 RESID 28 (Y): CA 56.903 56.903 56.249 0.654 RESID 28 (Y): CB 42.572 42.572 41.678 0.894 RESID 28 (Y): H 8.608 8.608 8.989 -0.381 RESID 29 (E): N 121.988 121.988 119.626 2.362 RESID 29 (E): HA 4.495 4.495 4.624 -0.129 RESID 29 (E): C 176.429 176.429 175.913 0.516 RESID 29 (E): CA 57.703 57.703 56.484 1.219 RESID 29 (E): CB 29.381 29.381 30.918 -1.537 RESID 29 (E): H 8.779 8.779 8.881 -0.102 RESID 30 (A): N 128.879 128.879 124.683 4.196 RESID 30 (A): HA 4.888 4.888 4.662 0.226 RESID 30 (A): C 176.037 176.037 174.833 1.204 RESID 30 (A): CA 51.500 51.500 50.892 0.608 RESID 30 (A): CB 24.469 24.469 23.248 1.221 RESID 30 (A): H 9.039 9.039 9.010 0.029 RESID 31 (K): N 121.450 121.450 119.552 1.898 RESID 31 (K): HA 5.108 5.108 4.799 0.309 RESID 31 (K): C 175.578 175.578 174.567 1.011 RESID 31 (K): CA 54.700 54.700 54.618 0.082 RESID 31 (K): CB 36.978 36.978 37.189 -0.211 RESID 31 (K): H 8.654 8.654 7.747 0.907 RESID 32 (V): N 124.316 124.316 125.256 -0.940 RESID 32 (V): HA 3.807 3.807 4.455 -0.648 RESID 32 (V): C 177.221 177.221 175.690 1.531 RESID 32 (V): CA 63.257 63.257 62.928 0.329 RESID 32 (V): CB 32.335 32.335 31.763 0.572 RESID 32 (V): H 8.133 8.133 8.586 -0.453 RESID 33 (L): N 128.950 128.950 130.292 -1.342 RESID 33 (L): HA 4.553 4.553 4.520 0.033 RESID 33 (L): C 177.928 177.928 175.941 1.987 RESID 33 (L): CA 55.903 55.903 55.869 0.034 RESID 33 (L): CB 43.621 43.621 43.342 0.279 RESID 33 (L): H 9.819 9.819 8.564 1.255 RESID 34 (K): N 115.715 115.715 116.864 -1.149 RESID 34 (K): HA 4.841 4.841 4.592 0.249 RESID 34 (K): C 175.536 175.536 174.347 1.189 RESID 34 (K): CA 55.223 55.223 55.776 -0.553 RESID 34 (K): CB 37.335 37.335 35.976 1.359 RESID 34 (K): H 7.568 7.568 7.582 -0.014 RESID 35 (T): N 117.005 117.005 117.354 -0.349 RESID 35 (T): HA 5.080 5.080 4.760 0.320 RESID 35 (T): C 174.281 174.281 173.332 0.949 RESID 35 (T): CA 62.383 62.383 60.232 2.151 RESID 35 (T): CB 71.987 71.987 70.418 1.569 RESID 35 (T): H 9.155 9.155 8.475 0.680 RESID 36 (K): N 125.603 125.603 128.031 -2.428 RESID 36 (K): HA 4.907 4.907 4.859 0.048 RESID 36 (K): CA 53.862 53.862 52.413 1.449 RESID 36 (K): CB 34.022 34.022 33.338 0.684 RESID 36 (K): H 8.846 8.846 8.508 0.338 RESID 37 (P): HA 4.416 4.416 4.689 -0.273 RESID 37 (P): C 176.509 176.509 176.074 0.435 RESID 37 (P): CA 64.125 64.125 63.222 0.903 RESID 37 (P): CB 32.454 32.454 32.012 0.442 RESID 38 (D): N 115.739 115.739 119.233 -3.494 RESID 38 (D): HA 4.567 4.567 4.542 0.025 RESID 38 (D): C 176.196 176.196 175.501 0.695 RESID 38 (D): CA 53.325 53.325 55.083 -1.758 RESID 38 (D): CB 40.048 40.048 40.212 -0.164 RESID 38 (D): H 8.551 8.551 8.575 -0.024 RESID 39 (A): N 124.181 124.181 120.548 3.633 RESID 39 (A): HA 4.316 4.316 4.574 -0.258 RESID 39 (A): C 176.207 176.207 174.896 1.311 RESID 39 (A): CA 51.618 51.618 51.711 -0.093 RESID 39 (A): CB 20.921 20.921 21.379 -0.458 RESID 39 (A): H 7.046 7.046 7.222 -0.176 RESID 40 (T): N 113.038 113.038 113.198 -0.160 RESID 40 (T): HA 4.482 4.482 4.803 -0.321 RESID 40 (T): CA 58.212 58.212 59.308 -1.096 RESID 40 (T): CB 71.279 71.279 69.733 1.546 RESID 40 (T): H 8.078 8.078 8.122 -0.044 RESID 41 (P): HA 4.022 4.022 4.679 -0.657 RESID 41 (P): C 174.649 174.649 175.160 -0.511 RESID 41 (P): CA 63.246 63.246 62.963 0.283 RESID 41 (P): CB 35.350 35.350 33.346 2.004 RESID 42 (V): N 120.912 120.912 117.210 3.702 RESID 42 (V): HA 3.523 3.523 4.270 -0.747 RESID 42 (V): C 175.393 175.393 173.511 1.882 RESID 42 (V): CA 64.893 64.893 60.329 4.564 RESID 42 (V): CB 32.376 32.376 33.270 -0.894 RESID 42 (V): H 8.174 8.174 8.330 -0.156 RESID 43 (E): N 120.415 120.415 119.377 1.038 RESID 43 (E): HA 5.393 5.393 4.542 0.851 RESID 43 (E): C 175.079 175.079 174.240 0.839 RESID 43 (E): CA 53.700 53.700 54.960 -1.260 RESID 43 (E): CB 35.141 35.141 31.682 3.459 RESID 43 (E): H 6.519 6.519 8.314 -1.795 RESID 44 (Y): N 118.015 118.015 115.711 2.304 RESID 44 (Y): HA 5.269 5.269 4.832 0.437 RESID 44 (Y): C 174.125 174.125 174.488 -0.363 RESID 44 (Y): CA 56.891 56.891 57.058 -0.167 RESID 44 (Y): CB 42.521 42.521 42.796 -0.275 RESID 44 (Y): H 9.280 9.280 8.142 1.138 RESID 45 (Y): N 129.018 129.018 123.907 5.111 RESID 45 (Y): HA 4.232 4.232 4.406 -0.174 RESID 45 (Y): C 174.497 174.497 173.658 0.839 RESID 45 (Y): CA 56.737 56.737 57.562 -0.825 RESID 45 (Y): CB 37.391 37.391 38.429 -1.038 RESID 45 (Y): H 8.957 8.957 9.043 -0.086 RESID 46 (I): N 129.061 129.061 126.814 2.247 RESID 46 (I): HA 4.426 4.426 4.773 -0.347 RESID 46 (I): C 174.481 174.481 174.419 0.062 RESID 46 (I): CA 57.489 57.489 58.233 -0.745 RESID 46 (I): CB 39.811 39.811 39.808 0.003 RESID 46 (I): H 8.515 8.515 7.502 1.013 RESID 47 (H): N 118.453 118.453 121.014 -2.561 RESID 47 (H): HA 4.875 4.875 4.787 0.088 RESID 47 (H): C 174.839 174.839 173.522 1.317 RESID 47 (H): CA 53.359 53.359 54.055 -0.696 RESID 47 (H): CB 31.391 31.391 32.661 -1.270 RESID 47 (H): H 7.801 7.801 7.977 -0.176 RESID 48 (Y): N 128.932 128.932 123.085 5.847 RESID 48 (Y): HA 3.771 3.771 4.489 -0.718 RESID 48 (Y): C 175.615 175.615 176.310 -0.695 RESID 48 (Y): CB 37.032 37.032 38.274 -1.242 RESID 48 (Y): H 7.993 7.993 8.611 -0.618 RESID 49 (A): N 125.452 125.452 126.374 -0.922 RESID 49 (A): HA 3.938 3.938 4.326 -0.388 RESID 49 (A): CA 53.492 53.492 53.501 -0.009 RESID 49 (A): CB 18.151 18.151 19.175 -1.024 RESID 49 (A): H 7.840 7.840 8.823 -0.983 RESID 50 (G): C 175.101 175.101 173.649 1.452 RESID 50 (G): CA 45.555 45.555 44.874 0.681 RESID 51 (W): N 122.122 122.122 119.253 2.869 RESID 51 (W): HA 4.961 4.961 4.916 0.045 RESID 51 (W): CA 55.104 55.104 55.587 -0.483 RESID 51 (W): CB 31.027 31.027 31.065 -0.038 RESID 51 (W): H 8.068 8.068 7.724 0.344 RESID 53 (K): HA 4.539 4.539 4.336 0.203 RESID 53 (K): C 178.251 178.251 177.224 1.027 RESID 53 (K): CA 58.133 58.133 57.817 0.316 RESID 53 (K): CB 32.157 32.157 32.464 -0.307 RESID 54 (N): N 117.944 117.944 118.019 -0.075 RESID 54 (N): HA 4.358 4.358 4.650 -0.292 RESID 54 (N): C 176.241 176.241 175.714 0.527 RESID 54 (N): CA 55.481 55.481 54.573 0.908 RESID 54 (N): CB 37.232 37.232 37.276 -0.044 RESID 54 (N): H 8.436 8.436 8.535 -0.099 RESID 55 (W): N 118.384 118.384 121.612 -3.228 RESID 55 (W): HA 4.736 4.736 4.453 0.283 RESID 55 (W): C 175.692 175.692 175.404 0.288 RESID 55 (W): CB 30.204 30.204 29.938 0.266 RESID 55 (W): H 7.625 7.625 7.563 0.062 RESID 56 (D): N 121.933 121.933 117.839 4.094 RESID 56 (D): HA 4.857 4.857 3.567 1.290 RESID 56 (D): C 177.566 177.566 174.847 2.719 RESID 56 (D): CA 55.569 55.569 54.888 0.681 RESID 56 (D): CB 38.446 38.446 38.779 -0.333 RESID 56 (D): H 7.554 7.554 7.721 -0.167 RESID 57 (E): N 117.357 117.357 120.575 -3.218 RESID 57 (E): HA 4.833 4.833 4.462 0.371 RESID 57 (E): C 175.303 175.303 175.979 -0.676 RESID 57 (E): CA 54.857 54.857 55.378 -0.521 RESID 57 (E): H 7.735 7.735 7.810 -0.075 RESID 58 (W): N 122.189 122.189 128.078 -5.889 RESID 58 (W): HA 5.326 5.326 5.006 0.320 RESID 58 (W): C 177.910 177.910 176.410 1.500 RESID 58 (W): CA 57.439 57.439 56.982 0.457 RESID 58 (W): CB 29.712 29.712 29.510 0.202 RESID 58 (W): H 8.842 8.842 7.969 0.873 RESID 59 (V): N 122.442 122.442 120.748 1.694 RESID 59 (V): HA 4.952 4.952 4.754 0.198 RESID 59 (V): CA 58.253 58.253 57.740 0.513 RESID 59 (V): CB 34.931 34.931 34.294 0.637 RESID 59 (V): H 10.069 10.069 8.324 1.745 RESID 60 (P): HA 5.031 5.031 4.839 0.192 RESID 60 (P): C 179.375 179.375 178.555 0.820 RESID 60 (P): CA 62.170 62.170 62.255 -0.085 RESID 60 (P): CB 32.840 32.840 33.072 -0.232 RESID 61 (E): N 118.470 118.470 120.406 -1.936 RESID 61 (E): HA 4.052 4.052 3.544 0.508 RESID 61 (E): C 176.610 176.610 178.189 -1.579 RESID 61 (E): CA 60.602 60.602 59.224 1.378 RESID 61 (E): H 8.645 8.645 8.960 -0.315 RESID 62 (N): N 109.601 109.601 118.033 -8.432 RESID 62 (N): HA 4.685 4.685 4.555 0.130 RESID 62 (N): C 177.270 177.270 176.601 0.669 RESID 62 (N): CA 55.397 55.397 55.889 -0.492 RESID 62 (N): CB 37.334 37.334 38.033 -0.699 RESID 62 (N): H 8.065 8.065 8.422 -0.357 RESID 63 (R): N 119.388 119.388 117.468 1.920 RESID 63 (R): HA 4.458 4.458 3.972 0.486 RESID 63 (R): C 173.722 173.722 174.599 -0.877 RESID 63 (R): CA 56.806 56.806 56.298 0.508 RESID 63 (R): CB 31.747 31.747 30.863 0.884 RESID 63 (R): H 8.186 8.186 7.701 0.485 RESID 64 (V): N 120.468 120.468 117.853 2.615 RESID 64 (V): HA 4.130 4.130 4.516 -0.386 RESID 64 (V): C 173.923 173.923 175.198 -1.275 RESID 64 (V): CA 62.217 62.217 60.198 2.019 RESID 64 (V): CB 32.316 32.316 33.987 -1.671 RESID 64 (V): H 7.736 7.736 7.166 0.570 RESID 65 (L): N 124.312 124.312 122.447 1.865 RESID 65 (L): HA 4.860 4.860 5.167 -0.307 RESID 65 (L): C 177.123 177.123 175.528 1.595 RESID 65 (L): CA 52.867 52.867 53.390 -0.523 RESID 65 (L): CB 45.672 45.672 44.554 1.118 RESID 65 (L): H 8.858 8.858 8.046 0.812 RESID 66 (K): N 119.103 119.103 118.777 0.326 RESID 66 (K): HA 4.565 4.565 4.422 0.143 RESID 66 (K): C 177.758 177.758 175.948 1.810 RESID 66 (K): CA 54.712 54.712 56.248 -1.536 RESID 66 (K): CB 33.144 33.144 33.010 0.134 RESID 66 (K): H 8.577 8.577 8.272 0.305 RESID 67 (Y): N 123.006 123.006 122.548 0.458 RESID 67 (Y): HA 3.988 3.988 4.507 -0.519 RESID 67 (Y): C 174.536 174.536 174.256 0.280 RESID 67 (Y): CA 59.137 59.137 58.492 0.645 RESID 67 (Y): CB 38.155 38.155 38.730 -0.575 RESID 67 (Y): H 8.953 8.953 8.728 0.225 RESID 68 (N): N 124.241 124.241 125.362 -1.121 RESID 68 (N): HA 4.696 4.696 4.711 -0.015 RESID 68 (N): C 175.073 175.073 173.812 1.261 RESID 68 (N): CA 51.472 51.472 52.251 -0.779 RESID 68 (N): CB 39.089 39.089 41.642 -2.553 RESID 68 (N): H 7.058 7.058 7.725 -0.667 RESID 69 (D): N 118.358 118.358 121.164 -2.806 RESID 69 (D): HA 4.202 4.202 4.151 0.051 RESID 69 (D): C 179.011 179.011 176.858 2.153 RESID 69 (D): CA 57.880 57.880 57.008 0.872 RESID 69 (D): CB 40.773 40.773 40.716 0.057 RESID 69 (D): H 8.531 8.531 8.751 -0.220 RESID 70 (D): N 119.894 119.894 117.703 2.191 RESID 70 (D): HA 4.308 4.308 4.385 -0.077 RESID 70 (D): C 179.533 179.533 178.472 1.061 RESID 70 (D): CA 57.543 57.543 57.246 0.297 RESID 70 (D): CB 40.329 40.329 40.138 0.191 RESID 70 (D): H 8.169 8.169 8.576 -0.407 RESID 71 (N): N 119.689 119.689 119.065 0.624 RESID 71 (N): HA 4.620 4.620 4.446 0.174 RESID 71 (N): C 178.233 178.233 177.824 0.409 RESID 71 (N): CA 54.994 54.994 55.726 -0.732 RESID 71 (N): CB 38.119 38.119 38.223 -0.104 RESID 71 (N): H 8.651 8.651 7.721 0.930 RESID 72 (V): N 123.638 123.638 120.515 3.123 RESID 72 (V): HA 3.352 3.352 3.582 -0.230 RESID 72 (V): C 179.176 179.176 177.242 1.934 RESID 72 (V): CA 67.294 67.294 66.627 0.667 RESID 72 (V): CB 31.643 31.643 31.364 0.279 RESID 72 (V): H 8.263 8.263 8.148 0.115 RESID 73 (K): N 121.004 121.004 120.181 0.823 RESID 73 (K): HA 4.047 4.047 3.835 0.212 RESID 73 (K): C 179.704 179.704 178.769 0.935 RESID 73 (K): CA 59.880 59.880 59.816 0.064 RESID 73 (K): CB 31.849 31.849 32.205 -0.356 RESID 73 (K): H 7.765 7.765 7.787 -0.022 RESID 74 (R): N 119.703 119.703 118.049 1.654 RESID 74 (R): HA 4.080 4.080 3.953 0.127 RESID 74 (R): C 178.575 178.575 178.555 0.020 RESID 74 (R): CA 58.979 58.979 59.512 -0.533 RESID 74 (R): CB 30.186 30.186 29.944 0.242 RESID 74 (R): H 7.674 7.674 7.795 -0.121 RESID 75 (R): N 119.121 119.121 120.220 -1.099 RESID 75 (R): HA 3.733 3.733 3.953 -0.220 RESID 75 (R): C 178.981 178.981 178.556 0.425 RESID 75 (R): CA 59.682 59.682 59.375 0.307 RESID 75 (R): CB 29.527 29.527 29.996 -0.469 RESID 75 (R): H 7.940 7.940 7.617 0.323 RESID 76 (Q): N 118.873 118.873 118.604 0.269 RESID 76 (Q): HA 4.025 4.025 4.061 -0.036 RESID 76 (Q): C 179.079 179.079 178.350 0.729 RESID 76 (Q): CA 58.707 58.707 58.467 0.240 RESID 76 (Q): CB 28.602 28.602 27.953 0.649 RESID 76 (Q): H 8.017 8.017 8.097 -0.080 RESID 77 (E): N 120.708 120.708 120.732 -0.024 RESID 77 (E): C 179.953 179.953 179.204 0.749 RESID 77 (E): CA 59.043 59.043 58.929 0.114 RESID 77 (E): CB 29.592 29.592 29.363 0.229 RESID 77 (E): H 8.316 8.316 8.103 0.213 RESID 78 (L): N 120.223 120.223 119.920 0.303 RESID 78 (L): HA 4.106 4.106 4.047 0.059 RESID 78 (L): C 179.669 179.669 178.774 0.895 RESID 78 (L): CA 57.698 57.698 57.299 0.399 RESID 78 (L): CB 42.123 42.123 41.639 0.484 RESID 78 (L): H 8.208 8.208 8.389 -0.181 RESID 79 (A): N 120.746 120.746 123.156 -2.410 RESID 79 (A): HA 4.060 4.060 3.905 0.155 RESID 79 (A): C 180.416 180.416 179.058 1.358 RESID 79 (A): CA 54.592 54.592 55.539 -0.947 RESID 79 (A): CB 18.039 18.039 18.292 -0.253 RESID 79 (A): H 7.799 7.799 8.457 -0.658 RESID 80 (R): N 117.793 117.793 117.240 0.553 RESID 80 (R): HA 4.191 4.191 3.994 0.197 RESID 80 (R): C 179.041 179.041 178.137 0.904 RESID 80 (R): CA 58.248 58.248 58.586 -0.338 RESID 80 (R): CB 30.299 30.299 29.663 0.636 RESID 80 (R): H 7.735 7.735 7.608 0.127 RESID 81 (Q): N 118.900 118.900 118.905 -0.005 RESID 81 (Q): HA 4.218 4.218 4.154 0.064 RESID 81 (Q): C 177.856 177.856 177.899 -0.043 RESID 81 (Q): CA 57.577 57.577 57.778 -0.201 RESID 81 (Q): CB 28.999 28.999 28.618 0.381 RESID 81 (Q): H 8.019 8.019 7.616 0.403 RESID 82 (C): N 116.462 116.462 117.364 -0.902 RESID 82 (C): HA 4.548 4.548 4.092 0.456 RESID 82 (C): C 175.656 175.656 175.822 -0.166 RESID 82 (C): CA 59.732 59.732 60.944 -1.212 RESID 82 (C): CB 28.195 28.195 28.448 -0.254 RESID 82 (C): H 8.059 8.059 7.924 0.135 RESID 83 (G): N 109.160 109.160 109.699 -0.539 RESID 83 (G): H 8.000 8.000 7.520 0.480 N HA C CA CB H RESID 3 (Y): 1.559 0.064 1.436 -0.400 -0.463 -0.219 RESID 4 (S): 1.561 0.203 -0.551 -2.241 1.177 -0.028 RESID 5 (T): 0.952 0.218 0.907 -0.766 0.990 0.643 RESID 6 (G): -1.328 ----- 1.273 0.311 ----- 0.394 RESID 7 (T): -2.906 -0.083 0.602 1.548 -0.385 0.266 RESID 8 (D): -4.052 0.016 -0.221 -0.682 0.222 -0.249 RESID 9 (A): 0.732 0.062 0.140 0.358 -0.178 -0.141 RESID 10 (N): -1.470 0.318 0.858 -1.556 0.578 -0.416 RESID 11 (T): 0.582 0.231 0.465 -1.498 0.280 -0.182 RESID 12 (L): 2.975 -0.586 0.812 2.959 0.948 0.277 RESID 13 (F): -5.178 0.526 0.491 -2.360 1.383 0.002 RESID 14 (V): -11.193 0.522 0.269 -1.905 1.450 -0.202 RESID 15 (D): -4.733 -0.537 0.836 1.846 -0.906 -0.527 RESID 16 (G): 0.524 ----- -0.019 -0.049 ----- 0.106 RESID 17 (E): 2.657 -0.494 1.058 3.133 -0.018 0.594 RESID 18 (R): 0.683 0.384 0.754 -0.488 -0.526 -0.157 RESID 19 (V): 1.908 0.203 1.216 0.631 0.478 -0.049 RESID 20 (L): 0.519 -0.071 0.318 -0.336 -0.717 0.478 RESID 21 (C): -0.905 0.046 1.472 1.412 0.905 0.166 RESID 22 (F): 2.489 -0.151 4.309 3.716 0.167 1.531 RESID 23 (H): 6.781 ----- ----- ----- ----- 0.065 RESID 25 (P): ----- ----- -0.397 ----- ----- ----- RESID 26 (L): 2.410 0.022 -0.471 -0.145 0.225 -1.021 RESID 27 (I): -5.010 -0.341 0.088 -1.226 2.002 -0.632 RESID 28 (Y): -4.305 -0.249 0.934 0.654 0.894 -0.381 RESID 29 (E): 2.362 -0.129 0.516 1.219 -1.537 -0.102 RESID 30 (A): 4.196 0.226 1.204 0.608 1.221 0.029 RESID 31 (K): 1.898 0.309 1.011 0.082 -0.211 0.907 RESID 32 (V): -0.940 -0.648 1.531 0.329 0.572 -0.453 RESID 33 (L): -1.342 0.033 1.987 0.034 0.279 1.255 RESID 34 (K): -1.149 0.249 1.189 -0.553 1.359 -0.014 RESID 35 (T): -0.349 0.320 0.949 2.151 1.569 0.680 RESID 36 (K): -2.428 0.048 ----- 1.449 0.684 0.338 RESID 37 (P): ----- -0.273 0.435 0.903 0.442 ----- RESID 38 (D): -3.494 0.025 0.695 -1.758 -0.164 -0.024 RESID 39 (A): 3.633 -0.258 1.311 -0.093 -0.458 -0.176 RESID 40 (T): -0.160 -0.321 ----- -1.096 1.546 -0.044 RESID 41 (P): ----- -0.657 -0.511 0.283 2.004 ----- RESID 42 (V): 3.702 -0.747 1.882 4.564 -0.894 -0.156 RESID 43 (E): 1.038 0.851 0.839 -1.260 3.459 -1.795 RESID 44 (Y): 2.304 0.437 -0.363 -0.167 -0.275 1.138 RESID 45 (Y): 5.111 -0.174 0.839 -0.825 -1.038 -0.086 RESID 46 (I): 2.247 -0.347 0.062 -0.745 0.003 1.013 RESID 47 (H): -2.561 0.088 1.317 -0.696 -1.270 -0.176 RESID 48 (Y): 5.847 -0.718 -0.695 ----- -1.242 -0.618 RESID 49 (A): -0.922 -0.388 ----- -0.009 -1.024 -0.983 RESID 50 (G): ----- ----- 1.452 0.681 ----- ----- RESID 51 (W): 2.869 0.045 ----- -0.483 -0.038 0.344 RESID 53 (K): ----- 0.203 1.027 0.316 -0.307 ----- RESID 54 (N): -0.075 -0.292 0.527 0.908 -0.044 -0.099 RESID 55 (W): -3.228 0.283 0.288 ----- 0.266 0.062 RESID 56 (D): 4.094 1.290 2.719 0.681 -0.333 -0.167 RESID 57 (E): -3.218 0.371 -0.676 -0.521 ----- -0.075 RESID 58 (W): -5.889 0.320 1.500 0.457 0.202 0.873 RESID 59 (V): 1.694 0.198 ----- 0.513 0.637 1.745 RESID 60 (P): ----- 0.192 0.820 -0.085 -0.232 ----- RESID 61 (E): -1.936 0.508 -1.579 1.378 ----- -0.315 RESID 62 (N): -8.432 0.130 0.669 -0.492 -0.699 -0.357 RESID 63 (R): 1.920 0.486 -0.877 0.508 0.884 0.485 RESID 64 (V): 2.615 -0.386 -1.275 2.019 -1.671 0.570 RESID 65 (L): 1.865 -0.307 1.595 -0.523 1.118 0.812 RESID 66 (K): 0.326 0.143 1.810 -1.536 0.134 0.305 RESID 67 (Y): 0.458 -0.519 0.280 0.645 -0.575 0.225 RESID 68 (N): -1.121 -0.015 1.261 -0.779 -2.553 -0.667 RESID 69 (D): -2.806 0.051 2.153 0.872 0.057 -0.220 RESID 70 (D): 2.191 -0.077 1.061 0.297 0.191 -0.407 RESID 71 (N): 0.624 0.174 0.409 -0.732 -0.104 0.930 RESID 72 (V): 3.123 -0.230 1.934 0.667 0.279 0.115 RESID 73 (K): 0.823 0.212 0.935 0.064 -0.356 -0.022 RESID 74 (R): 1.654 0.127 0.020 -0.533 0.242 -0.121 RESID 75 (R): -1.099 -0.220 0.425 0.307 -0.469 0.323 RESID 76 (Q): 0.269 -0.036 0.729 0.240 0.649 -0.080 RESID 77 (E): -0.024 ----- 0.749 0.114 0.229 0.213 RESID 78 (L): 0.303 0.059 0.895 0.399 0.484 -0.181 RESID 79 (A): -2.410 0.155 1.358 -0.947 -0.253 -0.658 RESID 80 (R): 0.553 0.197 0.904 -0.338 0.636 0.127 RESID 81 (Q): -0.005 0.064 -0.043 -0.201 0.381 0.403 RESID 82 (C): -0.902 0.456 -0.166 -1.212 -0.254 0.135 RESID 83 (G): -0.539 ----- ----- ----- ----- 0.480 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 74 Average Difference: 0.018 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 77 Average Difference: -0.059 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 73 Average Difference: -0.722 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 75 Average Difference: -0.129 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 72 Average Difference: -0.156 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 74 Average Difference: -0.076 +/- 0.572 ppm