For BMRB entry 25469: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.465 0.088 RESID 3 (S): C 173.408 173.408 174.876 -1.468 RESID 3 (S): CA 58.273 58.273 57.789 0.484 RESID 3 (S): CB 63.940 63.940 63.897 0.043 RESID 4 (N): N 120.235 120.235 119.369 0.866 RESID 4 (N): HA 5.217 5.217 4.904 0.313 RESID 4 (N): C 176.243 176.243 174.428 1.815 RESID 4 (N): CA 53.044 53.044 53.164 -0.120 RESID 4 (N): CB 38.732 38.732 38.893 -0.161 RESID 4 (N): H 8.774 8.774 8.654 0.120 RESID 5 (V): N 122.554 122.554 119.435 3.119 RESID 5 (V): HA 3.769 3.769 4.180 -0.411 RESID 5 (V): C 177.223 177.223 175.641 1.582 RESID 5 (V): CA 65.811 65.811 62.435 3.376 RESID 5 (V): CB 30.874 30.874 32.892 -2.018 RESID 5 (V): H 8.315 8.315 7.602 0.713 RESID 6 (T): N 118.503 118.503 116.010 2.493 RESID 6 (T): HA 4.678 4.678 4.557 0.121 RESID 6 (T): C 174.350 174.350 173.529 0.821 RESID 6 (T): CA 60.560 60.560 61.492 -0.932 RESID 6 (T): CB 69.833 69.833 69.707 0.126 RESID 6 (T): H 9.394 9.394 8.455 0.939 RESID 7 (N): N 120.872 120.872 118.292 2.580 RESID 7 (N): HA 4.556 4.556 4.520 0.036 RESID 7 (N): C 176.866 176.866 175.707 1.159 RESID 7 (N): CA 51.897 51.897 52.690 -0.792 RESID 7 (N): CB 38.082 38.082 37.700 0.383 RESID 7 (N): H 7.976 7.976 8.015 -0.039 RESID 8 (K): N 121.728 121.728 121.499 0.229 RESID 8 (K): HA 4.256 4.256 4.300 -0.044 RESID 8 (K): C 180.142 180.142 176.892 3.250 RESID 8 (K): CA 58.200 58.200 57.230 0.970 RESID 8 (K): CB 32.292 32.292 32.773 -0.481 RESID 8 (K): H 8.572 8.572 8.091 0.481 RESID 9 (T): N 110.858 110.858 113.474 -2.616 RESID 9 (T): HA 4.463 4.463 4.407 0.056 RESID 9 (T): C 174.485 174.485 173.676 0.809 RESID 9 (T): CA 61.246 61.246 60.596 0.650 RESID 9 (T): CB 69.039 69.039 69.389 -0.350 RESID 9 (T): H 8.691 8.691 8.515 0.176 RESID 10 (D): N 121.014 121.014 124.108 -3.094 RESID 10 (D): HA 4.825 4.825 4.715 0.110 RESID 10 (D): C 173.946 173.946 176.717 -2.771 RESID 10 (D): CA 52.564 52.564 53.466 -0.902 RESID 10 (D): CB 39.601 39.601 41.304 -1.703 RESID 10 (D): H 7.907 7.907 7.916 -0.009 RESID 11 (P): HA 4.155 4.155 4.358 -0.203 RESID 11 (P): C 178.421 178.421 176.494 1.927 RESID 11 (P): CA 66.241 66.241 64.643 1.598 RESID 11 (P): CB 32.198 32.198 32.099 0.099 RESID 12 (R): N 116.361 116.361 117.156 -0.795 RESID 12 (R): HA 4.092 4.092 4.533 -0.441 RESID 12 (R): C 180.446 180.446 177.081 3.365 RESID 12 (R): CA 59.535 59.535 57.635 1.900 RESID 12 (R): CB 29.250 29.250 31.279 -2.029 RESID 12 (R): H 7.940 7.940 8.170 -0.230 RESID 13 (S): N 119.379 119.379 116.545 2.834 RESID 13 (S): HA 4.052 4.052 4.443 -0.391 RESID 13 (S): C 178.762 178.762 175.627 3.135 RESID 13 (S): CA 61.529 61.529 61.199 0.330 RESID 13 (S): CB 61.778 61.778 63.468 -1.690 RESID 13 (S): H 8.143 8.143 8.227 -0.084 RESID 14 (M): N 120.327 120.327 114.727 5.600 RESID 14 (M): HA 4.097 4.097 4.490 -0.393 RESID 14 (M): C 178.576 178.576 175.151 3.425 RESID 14 (M): CA 58.293 58.293 57.137 1.156 RESID 14 (M): CB 31.813 31.813 32.908 -1.095 RESID 14 (M): H 8.238 8.238 7.719 0.519 RESID 15 (N): N 115.378 115.378 117.234 -1.856 RESID 15 (N): HA 4.625 4.625 4.907 -0.282 RESID 15 (N): C 172.556 172.556 176.958 -4.402 RESID 15 (N): CA 54.029 54.029 54.519 -0.490 RESID 15 (N): CB 38.650 38.650 41.270 -2.620 RESID 15 (N): H 7.968 7.968 7.654 0.314 RESID 16 (S): N 106.215 106.215 115.380 -9.165 RESID 16 (S): HA 4.495 4.495 4.643 -0.148 RESID 16 (S): C 172.121 172.121 173.888 -1.767 RESID 16 (S): CA 56.785 56.785 59.206 -2.421 RESID 16 (S): CB 63.428 63.428 63.680 -0.252 RESID 16 (S): H 7.253 7.253 8.159 -0.906 RESID 17 (R): N 123.348 123.348 122.512 0.836 RESID 17 (R): HA 5.592 5.592 5.310 0.282 RESID 17 (R): C 174.491 174.491 174.774 -0.283 RESID 17 (R): CA 54.379 54.379 55.639 -1.260 RESID 17 (R): CB 32.909 32.909 33.327 -0.417 RESID 17 (R): H 7.405 7.405 7.570 -0.165 RESID 18 (V): N 122.328 122.328 122.714 -0.386 RESID 18 (V): HA 4.709 4.709 4.480 0.229 RESID 18 (V): C 174.863 174.863 174.341 0.522 RESID 18 (V): CA 60.657 60.657 61.663 -1.006 RESID 18 (V): CB 34.302 34.302 34.847 -0.545 RESID 18 (V): H 9.260 9.260 8.974 0.286 RESID 19 (F): N 126.010 126.010 128.912 -2.902 RESID 19 (F): HA 4.466 4.466 4.431 0.035 RESID 19 (F): C 171.967 171.967 173.730 -1.763 RESID 19 (F): CA 57.109 57.109 55.190 1.919 RESID 19 (F): CB 41.023 41.023 41.250 -0.227 RESID 19 (F): H 9.159 9.159 9.282 -0.123 RESID 20 (I): N 126.422 126.422 127.913 -1.491 RESID 20 (I): HA 3.861 3.861 4.131 -0.270 RESID 20 (I): C 173.050 173.050 174.457 -1.407 RESID 20 (I): CA 59.348 59.348 59.996 -0.648 RESID 20 (I): CB 39.200 39.200 38.163 1.037 RESID 20 (I): H 7.716 7.716 8.440 -0.724 RESID 21 (G): N 113.182 113.182 111.178 2.004 RESID 21 (G): C 173.769 173.769 173.870 -0.101 RESID 21 (G): CA 43.860 43.860 43.075 0.785 RESID 21 (G): H 8.550 8.550 7.945 0.605 RESID 22 (N): N 116.072 116.072 115.197 0.875 RESID 22 (N): HA 4.347 4.347 4.319 0.028 RESID 22 (N): C 174.205 174.205 174.075 0.130 RESID 22 (N): CA 53.433 53.433 53.779 -0.346 RESID 22 (N): CB 38.826 38.826 38.120 0.706 RESID 22 (N): H 7.291 7.291 8.554 -1.263 RESID 23 (L): N 118.873 118.873 118.387 0.486 RESID 23 (L): HA 3.928 3.928 4.620 -0.692 RESID 23 (L): C 176.551 176.551 176.413 0.138 RESID 23 (L): CA 52.665 52.665 53.614 -0.948 RESID 23 (L): CB 44.349 44.349 44.006 0.343 RESID 23 (L): H 7.279 7.279 7.824 -0.545 RESID 24 (N): N 124.260 124.260 123.446 0.814 RESID 24 (N): HA 4.759 4.759 4.482 0.277 RESID 24 (N): C 175.831 175.831 175.745 0.086 RESID 24 (N): CA 51.640 51.640 55.504 -3.864 RESID 24 (N): CB 35.555 35.555 38.525 -2.970 RESID 24 (N): H 9.075 9.075 8.762 0.313 RESID 25 (T): N 118.101 118.101 107.734 10.367 RESID 25 (T): HA 4.377 4.377 4.106 0.271 RESID 25 (T): C 175.286 175.286 174.495 0.791 RESID 25 (T): CA 63.324 63.324 64.171 -0.847 RESID 25 (T): CB 67.439 67.439 67.036 0.403 RESID 25 (T): H 8.226 8.226 8.162 0.064 RESID 26 (L): N 121.285 121.285 119.331 1.954 RESID 26 (L): HA 4.311 4.311 4.395 -0.084 RESID 26 (L): C 178.244 178.244 178.170 0.074 RESID 26 (L): CA 57.314 57.314 57.005 0.309 RESID 26 (L): CB 41.328 41.328 41.440 -0.112 RESID 26 (L): H 7.670 7.670 8.075 -0.405 RESID 27 (V): N 114.562 114.562 115.757 -1.195 RESID 27 (V): HA 4.047 4.047 4.178 -0.131 RESID 27 (V): C 175.200 175.200 175.671 -0.471 RESID 27 (V): CA 63.031 63.031 62.494 0.537 RESID 27 (V): CB 35.182 35.182 32.991 2.191 RESID 27 (V): H 6.790 6.790 7.516 -0.726 RESID 28 (V): N 121.996 121.996 121.068 0.928 RESID 28 (V): HA 3.859 3.859 4.207 -0.348 RESID 28 (V): C 174.352 174.352 174.428 -0.076 RESID 28 (V): CA 63.192 63.192 61.391 1.801 RESID 28 (V): CB 31.941 31.941 33.169 -1.228 RESID 28 (V): H 8.276 8.276 7.654 0.622 RESID 29 (K): N 124.228 124.228 125.347 -1.119 RESID 29 (K): HA 4.602 4.602 4.701 -0.099 RESID 29 (K): C 177.959 177.959 177.183 0.776 RESID 29 (K): CA 53.646 53.646 54.374 -0.728 RESID 29 (K): CB 34.395 34.395 36.045 -1.650 RESID 29 (K): H 8.925 8.925 8.036 0.889 RESID 30 (K): N 123.350 123.350 121.326 2.024 RESID 30 (K): HA 3.654 3.654 4.081 -0.427 RESID 30 (K): C 177.639 177.639 176.738 0.901 RESID 30 (K): CA 61.400 61.400 58.551 2.849 RESID 30 (K): CB 32.649 32.649 31.799 0.850 RESID 30 (K): H 8.993 8.993 8.747 0.246 RESID 31 (S): N 111.465 111.465 113.798 -2.333 RESID 31 (S): HA 4.167 4.167 4.700 -0.533 RESID 31 (S): C 177.617 177.617 174.171 3.446 RESID 31 (S): CA 61.389 61.389 58.721 2.668 RESID 31 (S): CB 61.533 61.533 63.552 -2.019 RESID 31 (S): H 8.669 8.669 8.121 0.548 RESID 32 (D): N 122.187 122.187 121.717 0.470 RESID 32 (D): HA 4.520 4.520 4.815 -0.295 RESID 32 (D): C 178.194 178.194 178.322 -0.128 RESID 32 (D): CA 57.188 57.188 55.961 1.228 RESID 32 (D): CB 41.847 41.847 42.512 -0.665 RESID 32 (D): H 7.141 7.141 8.134 -0.993 RESID 33 (V): N 120.138 120.138 120.253 -0.115 RESID 33 (V): HA 3.461 3.461 3.940 -0.479 RESID 33 (V): C 178.624 178.624 176.625 1.999 RESID 33 (V): CA 67.374 67.374 66.876 0.498 RESID 33 (V): CB 31.285 31.285 31.678 -0.393 RESID 33 (V): H 7.956 7.956 8.151 -0.195 RESID 34 (E): N 118.717 118.717 116.311 2.406 RESID 34 (E): HA 3.754 3.754 4.215 -0.461 RESID 34 (E): C 178.701 178.701 175.933 2.768 RESID 34 (E): CA 60.505 60.505 57.543 2.962 RESID 34 (E): CB 29.344 29.344 28.760 0.584 RESID 34 (E): H 8.637 8.637 8.666 -0.029 RESID 35 (A): N 121.541 121.541 119.978 1.563 RESID 35 (A): HA 4.149 4.149 4.668 -0.519 RESID 35 (A): C 180.483 180.483 177.056 3.427 RESID 35 (A): CA 55.516 55.516 52.441 3.075 RESID 35 (A): CB 18.048 18.048 20.697 -2.649 RESID 35 (A): H 7.823 7.823 7.791 0.032 RESID 36 (I): N 117.449 117.449 117.882 -0.433 RESID 36 (I): HA 3.663 3.663 4.070 -0.407 RESID 36 (I): C 178.665 178.665 176.214 2.451 RESID 36 (I): CA 64.811 64.811 62.588 2.223 RESID 36 (I): CB 39.790 39.790 39.611 0.179 RESID 36 (I): H 7.773 7.773 7.506 0.267 RESID 37 (F): N 113.524 113.524 117.202 -3.678 RESID 37 (F): HA 4.358 4.358 4.958 -0.600 RESID 37 (F): C 179.593 179.593 177.526 2.067 RESID 37 (F): CA 62.680 62.680 59.361 3.319 RESID 37 (F): CB 37.210 37.210 40.343 -3.133 RESID 37 (F): H 8.566 8.566 8.380 0.186 RESID 38 (S): N 122.025 122.025 115.059 6.966 RESID 38 (S): HA 4.821 4.821 4.719 0.102 RESID 38 (S): C 175.439 175.439 175.522 -0.083 RESID 38 (S): CA 61.519 61.519 60.266 1.253 RESID 38 (S): CB 62.765 62.765 63.517 -0.752 RESID 38 (S): H 8.834 8.834 8.550 0.284 RESID 39 (K): N 119.387 119.387 118.843 0.544 RESID 39 (K): HA 3.961 3.961 4.087 -0.126 RESID 39 (K): C 177.064 177.064 176.178 0.886 RESID 39 (K): CA 58.279 58.279 57.345 0.934 RESID 39 (K): CB 31.586 31.586 31.442 0.144 RESID 39 (K): H 7.054 7.054 7.993 -0.939 RESID 40 (Y): N 114.433 114.433 118.642 -4.209 RESID 40 (Y): HA 4.277 4.277 4.594 -0.317 RESID 40 (Y): C 174.842 174.842 174.973 -0.131 RESID 40 (Y): CA 58.850 58.850 57.944 0.906 RESID 40 (Y): CB 38.427 38.427 40.017 -1.590 RESID 40 (Y): H 6.956 6.956 7.392 -0.436 RESID 41 (G): N 106.514 106.514 103.847 2.667 RESID 41 (G): C 170.573 170.573 171.803 -1.230 RESID 41 (G): CA 44.556 44.556 44.781 -0.225 RESID 41 (G): H 7.428 7.428 7.393 0.035 RESID 42 (K): N 117.788 117.788 121.749 -3.961 RESID 42 (K): HA 4.197 4.197 4.356 -0.159 RESID 42 (K): C 176.536 176.536 176.042 0.494 RESID 42 (K): CA 57.136 57.136 56.688 0.448 RESID 42 (K): CB 32.967 32.967 32.738 0.229 RESID 42 (K): H 8.034 8.034 8.469 -0.435 RESID 43 (I): N 127.104 127.104 127.274 -0.170 RESID 43 (I): HA 4.024 4.024 4.471 -0.447 RESID 43 (I): C 176.993 176.993 176.486 0.507 RESID 43 (I): CA 61.380 61.380 61.795 -0.415 RESID 43 (I): CB 38.913 38.913 38.707 0.206 RESID 43 (I): H 8.711 8.711 8.643 0.068 RESID 44 (V): N 121.993 121.993 120.673 1.320 RESID 44 (V): HA 4.364 4.364 4.488 -0.124 RESID 44 (V): C 176.853 176.853 175.064 1.789 RESID 44 (V): CA 61.858 61.858 61.070 0.788 RESID 44 (V): CB 32.552 32.552 33.090 -0.538 RESID 44 (V): H 8.711 8.711 8.836 -0.125 RESID 45 (G): N 109.507 109.507 107.387 2.120 RESID 45 (G): C 171.266 171.266 171.740 -0.474 RESID 45 (G): CA 45.009 45.009 45.662 -0.653 RESID 45 (G): H 7.530 7.530 7.421 0.109 RESID 46 (C): N 124.546 124.546 120.725 3.821 RESID 46 (C): HA 5.031 5.031 5.487 -0.456 RESID 46 (C): C 172.073 172.073 172.557 -0.484 RESID 46 (C): CA 57.963 57.963 57.297 0.666 RESID 46 (C): CB 28.342 28.342 31.139 -2.797 RESID 46 (C): H 8.982 8.982 9.141 -0.159 RESID 47 (S): N 122.933 122.933 120.032 2.901 RESID 47 (S): HA 4.908 4.908 4.815 0.093 RESID 47 (S): C 171.849 171.849 171.966 -0.117 RESID 47 (S): CA 56.585 56.585 57.410 -0.826 RESID 47 (S): CB 65.733 65.733 66.141 -0.408 RESID 47 (S): H 8.569 8.569 9.069 -0.500 RESID 48 (V): N 121.588 121.588 122.617 -1.029 RESID 48 (V): HA 4.138 4.138 4.269 -0.131 RESID 48 (V): C 173.991 173.991 174.523 -0.532 RESID 48 (V): CA 62.310 62.310 60.824 1.486 RESID 48 (V): CB 33.924 33.924 34.602 -0.678 RESID 48 (V): H 8.565 8.565 8.523 0.042 RESID 49 (H): N 130.308 130.308 124.405 5.903 RESID 49 (H): HA 4.432 4.432 4.684 -0.252 RESID 49 (H): C 173.950 173.950 173.929 0.021 RESID 49 (H): CA 54.651 54.651 54.113 0.538 RESID 49 (H): CB 31.553 31.553 32.430 -0.877 RESID 49 (H): H 8.441 8.441 8.697 -0.256 RESID 50 (K): N 121.937 121.937 120.144 1.793 RESID 50 (K): HA 4.460 4.460 4.064 0.396 RESID 50 (K): C 175.528 175.528 177.355 -1.827 RESID 50 (K): CA 56.289 56.289 56.008 0.281 RESID 50 (K): CB 30.478 30.478 31.443 -0.965 RESID 50 (K): H 7.926 7.926 8.199 -0.273 RESID 51 (G): N 114.868 114.868 111.857 3.011 RESID 51 (G): C 174.253 174.253 173.028 1.225 RESID 51 (G): CA 45.520 45.520 46.156 -0.636 RESID 51 (G): H 8.644 8.644 8.445 0.199 RESID 52 (F): N 112.790 112.790 115.267 -2.477 RESID 52 (F): HA 5.248 5.248 5.664 -0.416 RESID 52 (F): C 171.606 171.606 172.918 -1.312 RESID 52 (F): CA 55.230 55.230 54.244 0.986 RESID 52 (F): CB 41.045 41.045 41.543 -0.498 RESID 52 (F): H 7.005 7.005 7.194 -0.189 RESID 53 (A): N 119.858 119.858 119.371 0.487 RESID 53 (A): HA 4.835 4.835 4.898 -0.063 RESID 53 (A): C 173.030 173.030 174.582 -1.552 RESID 53 (A): CA 50.346 50.346 51.065 -0.719 RESID 53 (A): CB 24.733 24.733 22.495 2.238 RESID 53 (A): H 8.724 8.724 8.494 0.230 RESID 54 (F): N 112.158 112.158 116.291 -4.133 RESID 54 (F): HA 5.580 5.580 5.711 -0.131 RESID 54 (F): C 175.765 175.765 174.295 1.470 RESID 54 (F): CA 56.604 56.604 56.920 -0.316 RESID 54 (F): CB 44.294 44.294 44.419 -0.125 RESID 54 (F): H 8.764 8.764 9.127 -0.363 RESID 55 (V): N 118.628 118.628 121.193 -2.565 RESID 55 (V): HA 4.212 4.212 4.488 -0.276 RESID 55 (V): C 172.807 172.807 173.732 -0.925 RESID 55 (V): CA 61.877 61.877 61.094 0.783 RESID 55 (V): CB 34.953 34.953 35.703 -0.750 RESID 55 (V): H 8.310 8.310 8.858 -0.548 RESID 56 (Q): N 128.402 128.402 124.668 3.734 RESID 56 (Q): HA 4.565 4.565 4.765 -0.200 RESID 56 (Q): C 173.894 173.894 174.220 -0.326 RESID 56 (Q): CA 54.213 54.213 53.889 0.324 RESID 56 (Q): CB 32.106 32.106 31.712 0.394 RESID 56 (Q): H 9.253 9.253 8.910 0.343 RESID 57 (Y): N 127.617 127.617 124.316 3.301 RESID 57 (Y): HA 5.281 5.281 5.364 -0.083 RESID 57 (Y): C 175.610 175.610 177.052 -1.442 RESID 57 (Y): CA 58.691 58.691 56.453 2.238 RESID 57 (Y): CB 40.069 40.069 41.026 -0.957 RESID 57 (Y): H 8.919 8.919 9.021 -0.102 RESID 58 (V): N 116.705 116.705 118.985 -2.280 RESID 58 (V): HA 4.113 4.113 3.872 0.241 RESID 58 (V): C 175.860 175.860 175.708 0.152 RESID 58 (V): CA 64.029 64.029 64.437 -0.408 RESID 58 (V): CB 33.049 33.049 32.129 0.920 RESID 58 (V): H 9.458 9.458 8.794 0.664 RESID 59 (N): N 112.563 112.563 113.308 -0.745 RESID 59 (N): HA 5.150 5.150 4.835 0.315 RESID 59 (N): C 174.483 174.483 174.475 0.008 RESID 59 (N): CA 51.952 51.952 52.297 -0.345 RESID 59 (N): CB 42.177 42.177 39.964 2.213 RESID 59 (N): H 7.230 7.230 7.394 -0.164 RESID 60 (E): N 124.320 124.320 119.600 4.720 RESID 60 (E): HA 4.315 4.315 4.192 0.122 RESID 60 (E): C 178.202 178.202 177.941 0.261 RESID 60 (E): CA 58.781 58.781 59.569 -0.788 RESID 60 (E): CB 30.378 30.378 29.747 0.631 RESID 60 (E): H 8.807 8.807 8.910 -0.103 RESID 61 (R): N 118.347 118.347 118.946 -0.599 RESID 61 (R): HA 3.990 3.990 4.035 -0.045 RESID 61 (R): C 179.341 179.341 178.514 0.827 RESID 61 (R): CA 59.467 59.467 58.550 0.916 RESID 61 (R): CB 29.401 29.401 29.758 -0.357 RESID 61 (R): H 8.620 8.620 8.324 0.296 RESID 62 (N): N 118.085 118.085 117.222 0.863 RESID 62 (N): HA 4.277 4.277 4.311 -0.034 RESID 62 (N): C 174.852 174.852 176.475 -1.623 RESID 62 (N): CA 56.465 56.465 56.252 0.213 RESID 62 (N): CB 39.007 39.007 38.148 0.859 RESID 62 (N): H 7.781 7.781 7.938 -0.157 RESID 63 (A): N 119.580 119.580 122.950 -3.370 RESID 63 (A): HA 3.748 3.748 4.440 -0.692 RESID 63 (A): C 178.862 178.862 179.356 -0.494 RESID 63 (A): CA 54.961 54.961 54.737 0.224 RESID 63 (A): CB 18.541 18.541 18.726 -0.185 RESID 63 (A): H 6.775 6.775 7.336 -0.561 RESID 64 (R): N 114.991 114.991 118.409 -3.418 RESID 64 (R): HA 3.840 3.840 4.159 -0.319 RESID 64 (R): C 179.776 179.776 178.613 1.163 RESID 64 (R): CA 60.182 60.182 57.946 2.236 RESID 64 (R): CB 29.247 29.247 29.670 -0.423 RESID 64 (R): H 8.737 8.737 8.260 0.477 RESID 65 (A): N 123.698 123.698 121.390 2.308 RESID 65 (A): HA 4.127 4.127 4.279 -0.152 RESID 65 (A): C 179.561 179.561 178.540 1.021 RESID 65 (A): CA 54.948 54.948 54.530 0.418 RESID 65 (A): CB 17.891 17.891 18.336 -0.445 RESID 65 (A): H 7.820 7.820 7.555 0.265 RESID 66 (A): N 123.811 123.811 120.133 3.678 RESID 66 (A): HA 2.067 2.067 3.735 -1.668 RESID 66 (A): C 179.260 179.260 179.417 -0.157 RESID 66 (A): CA 54.309 54.309 54.472 -0.163 RESID 66 (A): CB 19.308 19.308 19.102 0.207 RESID 66 (A): H 7.538 7.538 7.409 0.129 RESID 67 (V): N 116.571 116.571 118.380 -1.809 RESID 67 (V): HA 3.355 3.355 3.701 -0.346 RESID 67 (V): C 177.744 177.744 177.498 0.246 RESID 67 (V): CA 66.530 66.530 66.779 -0.249 RESID 67 (V): CB 31.967 31.967 31.684 0.283 RESID 67 (V): H 7.612 7.612 8.289 -0.677 RESID 68 (A): N 118.239 118.239 120.152 -1.913 RESID 68 (A): HA 4.121 4.121 4.323 -0.202 RESID 68 (A): C 180.749 180.749 178.132 2.617 RESID 68 (A): CA 54.352 54.352 53.431 0.921 RESID 68 (A): CB 18.097 18.097 18.706 -0.609 RESID 68 (A): H 7.549 7.549 7.541 0.008 RESID 69 (G): N 103.748 103.748 105.310 -1.562 RESID 69 (G): C 175.627 175.627 174.953 0.674 RESID 69 (G): CA 46.086 46.086 45.042 1.044 RESID 69 (G): H 8.135 8.135 7.309 0.826 RESID 70 (E): N 114.571 114.571 116.343 -1.772 RESID 70 (E): HA 4.632 4.632 4.381 0.251 RESID 70 (E): C 176.392 176.392 175.071 1.321 RESID 70 (E): CA 55.198 55.198 55.904 -0.706 RESID 70 (E): CB 31.372 31.372 31.908 -0.536 RESID 70 (E): H 7.653 7.653 7.608 0.045 RESID 71 (D): N 118.127 118.127 121.110 -2.983 RESID 71 (D): HA 4.285 4.285 4.370 -0.085 RESID 71 (D): C 178.699 178.699 177.067 1.632 RESID 71 (D): CA 57.542 57.542 56.027 1.515 RESID 71 (D): CB 41.370 41.370 40.206 1.164 RESID 71 (D): H 8.026 8.026 7.586 0.440 RESID 72 (G): N 114.353 114.353 114.824 -0.471 RESID 72 (G): C 173.792 173.792 174.305 -0.513 RESID 72 (G): CA 45.759 45.759 45.254 0.505 RESID 72 (G): H 8.292 8.292 8.491 -0.199 RESID 73 (R): N 121.996 121.996 118.921 3.075 RESID 73 (R): HA 4.186 4.186 4.610 -0.424 RESID 73 (R): C 175.188 175.188 175.464 -0.276 RESID 73 (R): CA 56.476 56.476 54.823 1.653 RESID 73 (R): CB 31.319 31.319 31.367 -0.048 RESID 73 (R): H 7.981 7.981 8.075 -0.094 RESID 74 (M): N 125.120 125.120 120.747 4.373 RESID 74 (M): HA 4.795 4.795 4.691 0.104 RESID 74 (M): C 175.727 175.727 174.861 0.866 RESID 74 (M): CA 55.054 55.054 54.679 0.375 RESID 74 (M): CB 33.076 33.076 34.337 -1.261 RESID 74 (M): H 8.710 8.710 8.422 0.288 RESID 75 (I): N 127.530 127.530 125.860 1.670 RESID 75 (I): HA 4.387 4.387 4.440 -0.053 RESID 75 (I): C 175.277 175.277 175.639 -0.362 RESID 75 (I): CA 59.731 59.731 60.519 -0.788 RESID 75 (I): CB 40.407 40.407 41.374 -0.967 RESID 75 (I): H 8.583 8.583 8.867 -0.284 RESID 76 (A): N 132.166 132.166 130.164 2.002 RESID 76 (A): HA 4.032 4.032 3.991 0.041 RESID 76 (A): C 177.206 177.206 177.696 -0.490 RESID 76 (A): CA 52.872 52.872 53.220 -0.348 RESID 76 (A): CB 17.248 17.248 17.323 -0.075 RESID 76 (A): H 9.540 9.540 9.044 0.496 RESID 77 (G): N 101.685 101.685 102.817 -1.132 RESID 77 (G): C 174.206 174.206 173.847 0.359 RESID 77 (G): CA 45.767 45.767 44.851 0.916 RESID 77 (G): H 8.446 8.446 8.342 0.104 RESID 78 (Q): N 118.947 118.947 119.978 -1.031 RESID 78 (Q): HA 4.731 4.731 4.623 0.108 RESID 78 (Q): C 174.047 174.047 174.766 -0.719 RESID 78 (Q): CA 54.261 54.261 54.408 -0.147 RESID 78 (Q): CB 32.104 32.104 31.802 0.302 RESID 78 (Q): H 7.708 7.708 8.097 -0.389 RESID 79 (V): N 123.383 123.383 126.653 -3.270 RESID 79 (V): HA 4.014 4.014 4.490 -0.476 RESID 79 (V): C 176.348 176.348 176.345 0.003 RESID 79 (V): CA 62.668 62.668 63.627 -0.959 RESID 79 (V): CB 32.129 32.129 32.269 -0.140 RESID 79 (V): H 8.570 8.570 8.497 0.073 RESID 80 (L): N 128.544 128.544 126.411 2.133 RESID 80 (L): HA 4.308 4.308 4.663 -0.355 RESID 80 (L): C 176.522 176.522 176.121 0.401 RESID 80 (L): CA 55.901 55.901 53.411 2.490 RESID 80 (L): CB 42.899 42.899 43.991 -1.092 RESID 80 (L): H 9.002 9.002 8.498 0.504 RESID 81 (D): N 124.135 124.135 121.947 2.188 RESID 81 (D): HA 5.221 5.221 5.285 -0.064 RESID 81 (D): C 174.660 174.660 174.776 -0.116 RESID 81 (D): CA 52.987 52.987 53.088 -0.101 RESID 81 (D): CB 42.767 42.767 42.656 0.111 RESID 81 (D): H 7.718 7.718 8.241 -0.523 RESID 82 (I): N 123.344 123.344 125.537 -2.193 RESID 82 (I): HA 5.397 5.397 4.875 0.522 RESID 82 (I): C 174.521 174.521 174.483 0.038 RESID 82 (I): CA 59.134 59.134 59.873 -0.739 RESID 82 (I): CB 40.967 40.967 40.887 0.080 RESID 82 (I): H 9.071 9.071 8.881 0.190 RESID 83 (N): N 116.447 116.447 121.763 -5.316 RESID 83 (N): HA 4.842 4.842 5.029 -0.187 RESID 83 (N): C 174.566 174.566 173.835 0.731 RESID 83 (N): CA 53.128 53.128 52.096 1.032 RESID 83 (N): CB 43.074 43.074 42.410 0.664 RESID 83 (N): H 8.494 8.494 8.768 -0.274 RESID 84 (L): N 123.786 123.786 121.998 1.788 RESID 84 (L): HA 4.720 4.720 4.335 0.385 RESID 84 (L): C 180.969 180.969 178.271 2.698 RESID 84 (L): CA 56.357 56.357 56.625 -0.268 RESID 84 (L): CB 41.319 41.319 43.340 -2.021 RESID 84 (L): H 9.414 9.414 8.840 0.574 RESID 85 (A): N 127.577 127.577 127.614 -0.037 RESID 85 (A): HA 4.048 4.048 4.375 -0.327 RESID 85 (A): C 177.932 177.932 176.598 1.334 RESID 85 (A): CA 56.349 56.349 54.101 2.248 RESID 85 (A): CB 17.987 17.987 18.980 -0.993 RESID 85 (A): H 9.279 9.279 8.280 0.999 RESID 86 (A): N 116.071 116.071 117.091 -1.020 RESID 86 (A): HA 4.411 4.411 4.416 -0.005 RESID 86 (A): C 176.153 176.153 176.457 -0.304 RESID 86 (A): CA 51.729 51.729 52.091 -0.362 RESID 86 (A): CB 19.310 19.310 19.540 -0.230 RESID 86 (A): H 8.687 8.687 8.135 0.552 RESID 87 (E): N 118.959 118.959 119.791 -0.832 RESID 87 (E): HA 4.736 4.736 4.633 0.103 RESID 87 (E): C 171.677 171.677 173.732 -2.055 RESID 87 (E): CA 53.172 53.172 53.202 -0.030 RESID 87 (E): CB 29.973 29.973 30.137 -0.164 RESID 87 (E): H 7.901 7.901 7.829 0.072 RESID 88 (P): HA 4.343 4.343 4.467 -0.124 RESID 88 (P): C 177.303 177.303 177.651 -0.348 RESID 88 (P): CA 62.918 62.918 63.154 -0.236 RESID 88 (P): CB 31.898 31.898 32.433 -0.535 RESID 89 (K): N 121.298 121.298 124.250 -2.952 RESID 89 (K): HA 4.227 4.227 4.046 0.181 RESID 89 (K): C 177.690 177.690 176.889 0.801 RESID 89 (K): CA 56.802 56.802 58.340 -1.538 RESID 89 (K): CB 33.504 33.504 32.184 1.320 RESID 89 (K): H 7.973 7.973 8.547 -0.574 RESID 90 (V): N 120.788 120.788 115.186 5.602 RESID 90 (V): HA 3.929 3.929 4.101 -0.172 RESID 90 (V): C 176.170 176.170 175.062 1.108 RESID 90 (V): CA 63.217 63.217 62.971 0.246 RESID 90 (V): CB 32.346 32.346 33.067 -0.721 RESID 90 (V): H 8.216 8.216 8.114 0.102 RESID 91 (N): N 119.438 119.438 117.882 1.556 RESID 91 (N): HA 4.659 4.659 5.101 -0.442 RESID 91 (N): C 175.173 175.173 174.120 1.053 RESID 91 (N): CA 53.037 53.037 52.661 0.376 RESID 91 (N): CB 38.167 38.167 41.760 -3.593 RESID 91 (N): H 8.451 8.451 7.955 0.496 RESID 92 (R): N 120.958 120.958 119.522 1.436 RESID 92 (R): HA 4.237 4.237 4.482 -0.245 RESID 92 (R): C 177.002 177.002 176.095 0.907 RESID 92 (R): CA 56.644 56.644 56.339 0.305 RESID 92 (R): CB 30.526 30.526 31.928 -1.403 RESID 92 (R): H 7.978 7.978 8.445 -0.467 RESID 93 (G): N 110.275 110.275 109.323 0.952 RESID 93 (G): C 174.246 174.246 174.884 -0.638 RESID 93 (G): CA 45.384 45.384 45.187 0.197 RESID 93 (G): H 8.604 8.604 8.123 0.481 RESID 94 (K): N 120.750 120.750 119.935 0.815 RESID 94 (K): HA 4.297 4.297 3.901 0.396 RESID 94 (K): C 176.525 176.525 175.276 1.249 RESID 94 (K): CA 56.044 56.044 57.590 -1.546 RESID 94 (K): CB 33.025 33.025 32.371 0.654 RESID 94 (K): H 8.113 8.113 8.772 -0.659 RESID 95 (A): N 124.912 124.912 118.961 5.951 RESID 95 (A): HA 4.299 4.299 4.465 -0.166 RESID 95 (A): C 178.325 178.325 175.715 2.610 RESID 95 (A): CA 52.752 52.752 51.904 0.848 RESID 95 (A): CB 19.140 19.140 21.004 -1.864 RESID 95 (A): H 8.367 8.367 6.988 1.379 RESID 96 (G): N 108.328 108.328 106.815 1.513 RESID 96 (G): C 174.096 174.096 172.474 1.622 RESID 96 (G): CA 45.241 45.241 45.568 -0.327 RESID 96 (G): H 8.390 8.390 8.323 0.067 RESID 97 (V): N 119.774 119.774 118.394 1.380 RESID 97 (V): HA 4.077 4.077 4.503 -0.426 RESID 97 (V): C 176.156 176.156 174.831 1.325 RESID 97 (V): CA 62.299 62.299 60.725 1.574 RESID 97 (V): CB 32.854 32.854 33.656 -0.802 RESID 97 (V): H 7.925 7.925 7.648 0.277 RESID 98 (K): N 126.024 126.024 127.147 -1.123 RESID 98 (K): HA 4.326 4.326 4.571 -0.245 RESID 98 (K): C 176.427 176.427 175.913 0.514 RESID 98 (K): CA 56.101 56.101 56.056 0.045 RESID 98 (K): CB 33.061 33.061 33.138 -0.076 RESID 98 (K): H 8.473 8.473 8.509 -0.036 RESID 99 (R): N 123.644 123.644 120.205 3.439 RESID 99 (R): HA 4.379 4.379 4.430 -0.051 RESID 99 (R): C 176.231 176.231 177.134 -0.903 RESID 99 (R): CA 55.932 55.932 55.429 0.503 RESID 99 (R): CB 31.267 31.267 31.137 0.130 RESID 99 (R): H 8.464 8.464 7.602 0.862 RESID 100 (S): N 117.863 117.863 117.803 0.060 RESID 100 (S): HA 4.449 4.449 4.354 0.095 RESID 100 (S): C 174.556 174.556 175.034 -0.478 RESID 100 (S): CA 57.985 57.985 59.751 -1.766 RESID 100 (S): CB 64.167 64.167 63.287 0.880 RESID 100 (S): H 8.516 8.516 8.542 -0.026 RESID 101 (A): N 126.048 126.048 122.196 3.852 RESID 101 (A): HA 4.257 4.257 4.070 0.187 RESID 101 (A): C 178.047 178.047 177.545 0.502 RESID 101 (A): CA 53.348 53.348 54.247 -0.899 RESID 101 (A): CB 18.945 18.945 17.272 1.673 RESID 101 (A): H 8.538 8.538 8.188 0.350 RESID 102 (A): N 121.566 121.566 118.692 2.874 RESID 102 (A): HA 4.225 4.225 4.586 -0.361 RESID 102 (A): C 178.254 178.254 178.291 -0.037 RESID 102 (A): CA 53.045 53.045 52.227 0.818 RESID 102 (A): CB 19.043 19.043 19.699 -0.656 RESID 102 (A): H 8.212 8.212 7.959 0.253 RESID 103 (E): N 118.735 118.735 118.368 0.367 RESID 103 (E): HA 4.201 4.201 4.175 0.026 RESID 103 (E): C 176.516 176.516 176.998 -0.482 RESID 103 (E): CA 56.656 56.656 58.708 -2.052 RESID 103 (E): CB 30.227 30.227 29.167 1.060 RESID 103 (E): H 8.071 8.071 8.696 -0.625 RESID 104 (M): N 120.106 120.106 117.387 2.719 RESID 104 (M): HA 4.326 4.326 4.528 -0.202 RESID 104 (M): C 175.862 175.862 175.260 0.602 RESID 104 (M): CA 55.939 55.939 55.740 0.199 RESID 104 (M): CB 32.999 32.999 32.543 0.456 RESID 104 (M): H 8.073 8.073 7.835 0.238 RESID 105 (Y): N 120.285 120.285 116.958 3.327 RESID 105 (Y): HA 4.653 4.653 4.681 -0.028 RESID 105 (Y): C 175.319 175.319 175.908 -0.589 RESID 105 (Y): CA 57.595 57.595 57.820 -0.225 RESID 105 (Y): CB 38.939 38.939 39.835 -0.896 RESID 105 (Y): H 8.126 8.126 7.745 0.381 N HA C CA CB H RESID 4 (N): 0.866 0.313 1.815 -0.120 -0.161 0.120 RESID 5 (V): 3.119 -0.411 1.582 3.376 -2.018 0.713 RESID 6 (T): 2.493 0.121 0.821 -0.932 0.126 0.939 RESID 7 (N): 2.580 0.036 1.159 -0.792 0.383 -0.039 RESID 8 (K): 0.229 -0.044 3.250 0.970 -0.481 0.481 RESID 9 (T): -2.616 0.056 0.809 0.650 -0.350 0.176 RESID 10 (D): -3.094 0.110 -2.771 -0.902 -1.703 -0.009 RESID 11 (P): ----- -0.203 1.927 1.598 0.099 ----- RESID 12 (R): -0.795 -0.441 3.365 1.900 -2.029 -0.230 RESID 13 (S): 2.834 -0.391 3.135 0.330 -1.690 -0.084 RESID 14 (M): 5.600 -0.393 3.425 1.156 -1.095 0.519 RESID 15 (N): -1.856 -0.282 -4.402 -0.490 -2.620 0.314 RESID 16 (S): -9.165 -0.148 -1.767 -2.421 -0.252 -0.906 RESID 17 (R): 0.836 0.282 -0.283 -1.260 -0.417 -0.165 RESID 18 (V): -0.386 0.229 0.522 -1.006 -0.545 0.286 RESID 19 (F): -2.902 0.035 -1.763 1.919 -0.227 -0.123 RESID 20 (I): -1.491 -0.270 -1.407 -0.648 1.037 -0.724 RESID 21 (G): 2.004 ----- -0.101 0.785 ----- 0.605 RESID 22 (N): 0.875 0.028 0.130 -0.346 0.706 -1.263 RESID 23 (L): 0.486 -0.692 0.138 -0.948 0.343 -0.545 RESID 24 (N): 0.814 0.277 0.086 -3.864 -2.970 0.313 RESID 25 (T): 10.367 0.271 0.791 -0.847 0.403 0.064 RESID 26 (L): 1.954 -0.084 0.074 0.309 -0.112 -0.405 RESID 27 (V): -1.195 -0.131 -0.471 0.537 2.191 -0.726 RESID 28 (V): 0.928 -0.348 -0.076 1.801 -1.228 0.622 RESID 29 (K): -1.119 -0.099 0.776 -0.728 -1.650 0.889 RESID 30 (K): 2.024 -0.427 0.901 2.849 0.850 0.246 RESID 31 (S): -2.333 -0.533 3.446 2.668 -2.019 0.548 RESID 32 (D): 0.470 -0.295 -0.128 1.228 -0.665 -0.993 RESID 33 (V): -0.115 -0.479 1.999 0.498 -0.393 -0.195 RESID 34 (E): 2.406 -0.461 2.768 2.962 0.584 -0.029 RESID 35 (A): 1.563 -0.519 3.427 3.075 -2.649 0.032 RESID 36 (I): -0.433 -0.407 2.451 2.223 0.179 0.267 RESID 37 (F): -3.678 -0.600 2.067 3.319 -3.133 0.186 RESID 38 (S): 6.966 0.102 -0.083 1.253 -0.752 0.284 RESID 39 (K): 0.544 -0.126 0.886 0.934 0.144 -0.939 RESID 40 (Y): -4.209 -0.317 -0.131 0.906 -1.590 -0.436 RESID 41 (G): 2.667 ----- -1.230 -0.225 ----- 0.035 RESID 42 (K): -3.961 -0.159 0.494 0.448 0.229 -0.435 RESID 43 (I): -0.170 -0.447 0.507 -0.415 0.206 0.068 RESID 44 (V): 1.320 -0.124 1.789 0.788 -0.538 -0.125 RESID 45 (G): 2.120 ----- -0.474 -0.653 ----- 0.109 RESID 46 (C): 3.821 -0.456 -0.484 0.666 -2.797 -0.159 RESID 47 (S): 2.901 0.093 -0.117 -0.826 -0.408 -0.500 RESID 48 (V): -1.029 -0.131 -0.532 1.486 -0.678 0.042 RESID 49 (H): 5.903 -0.252 0.021 0.538 -0.877 -0.256 RESID 50 (K): 1.793 0.396 -1.827 0.281 -0.965 -0.273 RESID 51 (G): 3.011 ----- 1.225 -0.636 ----- 0.199 RESID 52 (F): -2.477 -0.416 -1.312 0.986 -0.498 -0.189 RESID 53 (A): 0.487 -0.063 -1.552 -0.719 2.238 0.230 RESID 54 (F): -4.133 -0.131 1.470 -0.316 -0.125 -0.363 RESID 55 (V): -2.565 -0.276 -0.925 0.783 -0.750 -0.548 RESID 56 (Q): 3.734 -0.200 -0.326 0.324 0.394 0.343 RESID 57 (Y): 3.301 -0.083 -1.442 2.238 -0.957 -0.102 RESID 58 (V): -2.280 0.241 0.152 -0.408 0.920 0.664 RESID 59 (N): -0.745 0.315 0.008 -0.345 2.213 -0.164 RESID 60 (E): 4.720 0.122 0.261 -0.788 0.631 -0.103 RESID 61 (R): -0.599 -0.045 0.827 0.916 -0.357 0.296 RESID 62 (N): 0.863 -0.034 -1.623 0.213 0.859 -0.157 RESID 63 (A): -3.370 -0.692 -0.494 0.224 -0.185 -0.561 RESID 64 (R): -3.418 -0.319 1.163 2.236 -0.423 0.477 RESID 65 (A): 2.308 -0.152 1.021 0.418 -0.445 0.265 RESID 66 (A): 3.678 -1.668 -0.157 -0.163 0.207 0.129 RESID 67 (V): -1.809 -0.346 0.246 -0.249 0.283 -0.677 RESID 68 (A): -1.913 -0.202 2.617 0.921 -0.609 0.008 RESID 69 (G): -1.562 ----- 0.674 1.044 ----- 0.826 RESID 70 (E): -1.772 0.251 1.321 -0.706 -0.536 0.045 RESID 71 (D): -2.983 -0.085 1.632 1.515 1.164 0.440 RESID 72 (G): -0.471 ----- -0.513 0.505 ----- -0.199 RESID 73 (R): 3.075 -0.424 -0.276 1.653 -0.048 -0.094 RESID 74 (M): 4.373 0.104 0.866 0.375 -1.261 0.288 RESID 75 (I): 1.670 -0.053 -0.362 -0.788 -0.967 -0.284 RESID 76 (A): 2.002 0.041 -0.490 -0.348 -0.075 0.496 RESID 77 (G): -1.132 ----- 0.359 0.916 ----- 0.104 RESID 78 (Q): -1.031 0.108 -0.719 -0.147 0.302 -0.389 RESID 79 (V): -3.270 -0.476 0.003 -0.959 -0.140 0.073 RESID 80 (L): 2.133 -0.355 0.401 2.490 -1.092 0.504 RESID 81 (D): 2.188 -0.064 -0.116 -0.101 0.111 -0.523 RESID 82 (I): -2.193 0.522 0.038 -0.739 0.080 0.190 RESID 83 (N): -5.316 -0.187 0.731 1.032 0.664 -0.274 RESID 84 (L): 1.788 0.385 2.698 -0.268 -2.021 0.574 RESID 85 (A): -0.037 -0.327 1.334 2.248 -0.993 0.999 RESID 86 (A): -1.020 -0.005 -0.304 -0.362 -0.230 0.552 RESID 87 (E): -0.832 0.103 -2.055 -0.030 -0.164 0.072 RESID 88 (P): ----- -0.124 -0.348 -0.236 -0.535 ----- RESID 89 (K): -2.952 0.181 0.801 -1.538 1.320 -0.574 RESID 90 (V): 5.602 -0.172 1.108 0.246 -0.721 0.102 RESID 91 (N): 1.556 -0.442 1.053 0.376 -3.593 0.496 RESID 92 (R): 1.436 -0.245 0.907 0.305 -1.403 -0.467 RESID 93 (G): 0.952 ----- -0.638 0.197 ----- 0.481 RESID 94 (K): 0.815 0.396 1.249 -1.546 0.654 -0.659 RESID 95 (A): 5.951 -0.166 2.610 0.848 -1.864 1.379 RESID 96 (G): 1.513 ----- 1.622 -0.327 ----- 0.067 RESID 97 (V): 1.380 -0.426 1.325 1.574 -0.802 0.277 RESID 98 (K): -1.123 -0.245 0.514 0.045 -0.076 -0.036 RESID 99 (R): 3.439 -0.051 -0.903 0.503 0.130 0.862 RESID 100 (S): 0.060 0.095 -0.478 -1.766 0.880 -0.026 RESID 101 (A): 3.852 0.187 0.502 -0.899 1.673 0.350 RESID 102 (A): 2.874 -0.361 -0.037 0.818 -0.656 0.253 RESID 103 (E): 0.367 0.026 -0.482 -2.052 1.060 -0.625 RESID 104 (M): 2.719 -0.202 0.602 0.199 0.456 0.238 RESID 105 (Y): 3.327 -0.028 -0.589 -0.225 -0.896 0.381 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 100 Average Difference: -0.561 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 112 Average Difference: 0.094 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.448 ppm Count: 103 Average Difference: -0.391 +/- 1.401 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 103 Average Difference: -0.330 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 94 Average Difference: 0.380 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 100 Average Difference: -0.039 +/- 0.472 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.503 0.050 RESID 3 (S): C 173.408 173.408 175.430 -2.022 RESID 3 (S): CA 58.273 58.273 56.879 1.394 RESID 3 (S): CB 63.940 63.940 64.077 -0.137 RESID 4 (N): N 120.235 120.235 119.592 0.643 RESID 4 (N): HA 5.217 5.217 4.994 0.223 RESID 4 (N): C 176.243 176.243 174.834 1.409 RESID 4 (N): CA 53.044 53.044 53.123 -0.079 RESID 4 (N): CB 38.732 38.732 38.680 0.052 RESID 4 (N): H 8.774 8.774 8.613 0.161 RESID 5 (V): N 122.554 122.554 121.905 0.649 RESID 5 (V): HA 3.769 3.769 4.202 -0.433 RESID 5 (V): C 177.223 177.223 175.431 1.792 RESID 5 (V): CA 65.811 65.811 62.436 3.375 RESID 5 (V): CB 30.874 30.874 33.193 -2.319 RESID 5 (V): H 8.315 8.315 7.375 0.940 RESID 6 (T): N 118.503 118.503 116.090 2.413 RESID 6 (T): HA 4.678 4.678 4.478 0.200 RESID 6 (T): C 174.350 174.350 173.610 0.740 RESID 6 (T): CA 60.560 60.560 61.460 -0.900 RESID 6 (T): CB 69.833 69.833 69.824 0.009 RESID 6 (T): H 9.394 9.394 8.396 0.998 RESID 7 (N): N 120.872 120.872 119.374 1.498 RESID 7 (N): HA 4.556 4.556 4.591 -0.035 RESID 7 (N): C 176.866 176.866 174.935 1.931 RESID 7 (N): CA 51.897 51.897 52.692 -0.795 RESID 7 (N): CB 38.082 38.082 38.244 -0.162 RESID 7 (N): H 7.976 7.976 8.054 -0.078 RESID 8 (K): N 121.728 121.728 120.005 1.723 RESID 8 (K): HA 4.256 4.256 4.356 -0.100 RESID 8 (K): C 180.142 180.142 176.575 3.567 RESID 8 (K): CA 58.200 58.200 56.593 1.607 RESID 8 (K): CB 32.292 32.292 32.844 -0.552 RESID 8 (K): H 8.572 8.572 8.073 0.499 RESID 9 (T): N 110.858 110.858 114.261 -3.403 RESID 9 (T): HA 4.463 4.463 4.382 0.081 RESID 9 (T): C 174.485 174.485 173.930 0.555 RESID 9 (T): CA 61.246 61.246 60.681 0.565 RESID 9 (T): CB 69.039 69.039 69.416 -0.377 RESID 9 (T): H 8.691 8.691 8.536 0.155 RESID 10 (D): N 121.014 121.014 124.034 -3.020 RESID 10 (D): HA 4.825 4.825 4.723 0.102 RESID 10 (D): C 173.946 173.946 176.712 -2.766 RESID 10 (D): CA 52.564 52.564 53.444 -0.880 RESID 10 (D): CB 39.601 39.601 41.374 -1.773 RESID 10 (D): H 7.907 7.907 7.912 -0.005 RESID 11 (P): HA 4.155 4.155 4.373 -0.218 RESID 11 (P): C 178.421 178.421 176.536 1.885 RESID 11 (P): CA 66.241 66.241 64.635 1.605 RESID 11 (P): CB 32.198 32.198 32.108 0.090 RESID 12 (R): N 116.361 116.361 116.459 -0.098 RESID 12 (R): HA 4.092 4.092 4.531 -0.439 RESID 12 (R): C 180.446 180.446 176.947 3.499 RESID 12 (R): CA 59.535 59.535 57.528 2.007 RESID 12 (R): CB 29.250 29.250 31.163 -1.913 RESID 12 (R): H 7.940 7.940 8.082 -0.142 RESID 13 (S): N 119.379 119.379 116.304 3.075 RESID 13 (S): HA 4.052 4.052 4.492 -0.440 RESID 13 (S): C 178.762 178.762 175.745 3.017 RESID 13 (S): CA 61.529 61.529 61.646 -0.117 RESID 13 (S): CB 61.778 61.778 63.346 -1.568 RESID 13 (S): H 8.143 8.143 8.168 -0.025 RESID 14 (M): N 120.327 120.327 114.093 6.234 RESID 14 (M): HA 4.097 4.097 4.467 -0.370 RESID 14 (M): C 178.576 178.576 175.549 3.027 RESID 14 (M): CA 58.293 58.293 57.095 1.198 RESID 14 (M): CB 31.813 31.813 32.841 -1.028 RESID 14 (M): H 8.238 8.238 7.696 0.542 RESID 15 (N): N 115.378 115.378 117.359 -1.981 RESID 15 (N): HA 4.625 4.625 4.864 -0.239 RESID 15 (N): C 172.556 172.556 176.548 -3.992 RESID 15 (N): CA 54.029 54.029 54.364 -0.335 RESID 15 (N): CB 38.650 38.650 41.003 -2.353 RESID 15 (N): H 7.968 7.968 7.630 0.338 RESID 16 (S): N 106.215 106.215 115.094 -8.879 RESID 16 (S): HA 4.495 4.495 4.541 -0.046 RESID 16 (S): C 172.121 172.121 173.852 -1.731 RESID 16 (S): CA 56.785 56.785 59.060 -2.275 RESID 16 (S): CB 63.428 63.428 63.640 -0.212 RESID 16 (S): H 7.253 7.253 7.851 -0.598 RESID 17 (R): N 123.348 123.348 122.551 0.797 RESID 17 (R): HA 5.592 5.592 5.307 0.285 RESID 17 (R): C 174.491 174.491 174.782 -0.291 RESID 17 (R): CA 54.379 54.379 55.439 -1.060 RESID 17 (R): CB 32.909 32.909 33.132 -0.223 RESID 17 (R): H 7.405 7.405 7.569 -0.164 RESID 18 (V): N 122.328 122.328 123.185 -0.857 RESID 18 (V): HA 4.709 4.709 4.665 0.044 RESID 18 (V): C 174.863 174.863 174.216 0.647 RESID 18 (V): CA 60.657 60.657 61.089 -0.432 RESID 18 (V): CB 34.302 34.302 34.523 -0.221 RESID 18 (V): H 9.260 9.260 9.050 0.210 RESID 19 (F): N 126.010 126.010 129.189 -3.179 RESID 19 (F): HA 4.466 4.466 4.243 0.223 RESID 19 (F): C 171.967 171.967 173.592 -1.625 RESID 19 (F): CA 57.109 57.109 55.281 1.828 RESID 19 (F): CB 41.023 41.023 41.038 -0.015 RESID 19 (F): H 9.159 9.159 9.229 -0.070 RESID 20 (I): N 126.422 126.422 127.694 -1.272 RESID 20 (I): HA 3.861 3.861 4.105 -0.244 RESID 20 (I): C 173.050 173.050 174.415 -1.365 RESID 20 (I): CA 59.348 59.348 59.975 -0.627 RESID 20 (I): CB 39.200 39.200 38.134 1.066 RESID 20 (I): H 7.716 7.716 8.379 -0.663 RESID 21 (G): N 113.182 113.182 111.646 1.536 RESID 21 (G): C 173.769 173.769 173.826 -0.057 RESID 21 (G): CA 43.860 43.860 43.144 0.716 RESID 21 (G): H 8.550 8.550 7.978 0.572 RESID 22 (N): N 116.072 116.072 115.481 0.591 RESID 22 (N): HA 4.347 4.347 4.344 0.003 RESID 22 (N): C 174.205 174.205 173.902 0.303 RESID 22 (N): CA 53.433 53.433 53.722 -0.289 RESID 22 (N): CB 38.826 38.826 37.748 1.078 RESID 22 (N): H 7.291 7.291 8.616 -1.325 RESID 23 (L): N 118.873 118.873 118.818 0.055 RESID 23 (L): HA 3.928 3.928 4.677 -0.749 RESID 23 (L): C 176.551 176.551 176.224 0.327 RESID 23 (L): CA 52.665 52.665 53.406 -0.741 RESID 23 (L): CB 44.349 44.349 44.324 0.025 RESID 23 (L): H 7.279 7.279 7.995 -0.716 RESID 24 (N): N 124.260 124.260 123.214 1.046 RESID 24 (N): HA 4.759 4.759 4.485 0.274 RESID 24 (N): C 175.831 175.831 175.807 0.024 RESID 24 (N): CA 51.640 51.640 55.483 -3.843 RESID 24 (N): CB 35.555 35.555 38.697 -3.142 RESID 24 (N): H 9.075 9.075 8.837 0.238 RESID 25 (T): N 118.101 118.101 106.798 11.303 RESID 25 (T): HA 4.377 4.377 4.076 0.301 RESID 25 (T): C 175.286 175.286 174.543 0.743 RESID 25 (T): CA 63.324 63.324 63.718 -0.394 RESID 25 (T): CB 67.439 67.439 67.385 0.054 RESID 25 (T): H 8.226 8.226 8.083 0.143 RESID 26 (L): N 121.285 121.285 119.222 2.063 RESID 26 (L): HA 4.311 4.311 4.244 0.067 RESID 26 (L): C 178.244 178.244 177.994 0.250 RESID 26 (L): CA 57.314 57.314 57.094 0.220 RESID 26 (L): CB 41.328 41.328 42.007 -0.679 RESID 26 (L): H 7.670 7.670 7.800 -0.130 RESID 27 (V): N 114.562 114.562 115.686 -1.124 RESID 27 (V): HA 4.047 4.047 4.081 -0.034 RESID 27 (V): C 175.200 175.200 175.896 -0.696 RESID 27 (V): CA 63.031 63.031 63.063 -0.032 RESID 27 (V): CB 35.182 35.182 32.743 2.439 RESID 27 (V): H 6.790 6.790 7.641 -0.851 RESID 28 (V): N 121.996 121.996 120.469 1.527 RESID 28 (V): HA 3.859 3.859 4.151 -0.292 RESID 28 (V): C 174.352 174.352 174.547 -0.195 RESID 28 (V): CA 63.192 63.192 61.406 1.786 RESID 28 (V): CB 31.941 31.941 32.812 -0.871 RESID 28 (V): H 8.276 8.276 7.562 0.714 RESID 29 (K): N 124.228 124.228 124.295 -0.067 RESID 29 (K): HA 4.602 4.602 4.670 -0.068 RESID 29 (K): C 177.959 177.959 176.972 0.987 RESID 29 (K): CA 53.646 53.646 54.747 -1.101 RESID 29 (K): CB 34.395 34.395 36.120 -1.725 RESID 29 (K): H 8.925 8.925 7.942 0.983 RESID 30 (K): N 123.350 123.350 121.282 2.068 RESID 30 (K): HA 3.654 3.654 4.034 -0.380 RESID 30 (K): C 177.639 177.639 176.417 1.222 RESID 30 (K): CA 61.400 61.400 58.919 2.481 RESID 30 (K): CB 32.649 32.649 31.677 0.972 RESID 30 (K): H 8.993 8.993 8.771 0.222 RESID 31 (S): N 111.465 111.465 114.005 -2.540 RESID 31 (S): HA 4.167 4.167 4.790 -0.623 RESID 31 (S): C 177.617 177.617 174.176 3.441 RESID 31 (S): CA 61.389 61.389 59.539 1.850 RESID 31 (S): CB 61.533 61.533 63.389 -1.856 RESID 31 (S): H 8.669 8.669 8.161 0.508 RESID 32 (D): N 122.187 122.187 121.502 0.685 RESID 32 (D): HA 4.520 4.520 4.786 -0.266 RESID 32 (D): C 178.194 178.194 178.650 -0.456 RESID 32 (D): CA 57.188 57.188 55.672 1.516 RESID 32 (D): CB 41.847 41.847 42.950 -1.103 RESID 32 (D): H 7.141 7.141 8.191 -1.050 RESID 33 (V): N 120.138 120.138 119.967 0.171 RESID 33 (V): HA 3.461 3.461 3.953 -0.492 RESID 33 (V): C 178.624 178.624 176.799 1.825 RESID 33 (V): CA 67.374 67.374 66.619 0.755 RESID 33 (V): CB 31.285 31.285 31.193 0.092 RESID 33 (V): H 7.956 7.956 8.145 -0.189 RESID 34 (E): N 118.717 118.717 116.480 2.237 RESID 34 (E): HA 3.754 3.754 4.239 -0.485 RESID 34 (E): C 178.701 178.701 175.906 2.795 RESID 34 (E): CA 60.505 60.505 57.597 2.908 RESID 34 (E): CB 29.344 29.344 28.130 1.214 RESID 34 (E): H 8.637 8.637 8.833 -0.196 RESID 35 (A): N 121.541 121.541 120.000 1.541 RESID 35 (A): HA 4.149 4.149 4.681 -0.532 RESID 35 (A): C 180.483 180.483 176.981 3.502 RESID 35 (A): CA 55.516 55.516 52.430 3.086 RESID 35 (A): CB 18.048 18.048 20.741 -2.693 RESID 35 (A): H 7.823 7.823 7.842 -0.019 RESID 36 (I): N 117.449 117.449 117.834 -0.385 RESID 36 (I): HA 3.663 3.663 4.063 -0.400 RESID 36 (I): C 178.665 178.665 176.113 2.552 RESID 36 (I): CA 64.811 64.811 62.478 2.333 RESID 36 (I): CB 39.790 39.790 39.669 0.121 RESID 36 (I): H 7.773 7.773 7.514 0.259 RESID 37 (F): N 113.524 113.524 117.112 -3.588 RESID 37 (F): HA 4.358 4.358 4.973 -0.615 RESID 37 (F): C 179.593 179.593 177.445 2.148 RESID 37 (F): CA 62.680 62.680 59.247 3.433 RESID 37 (F): CB 37.210 37.210 40.479 -3.269 RESID 37 (F): H 8.566 8.566 8.310 0.256 RESID 38 (S): N 122.025 122.025 115.143 6.882 RESID 38 (S): HA 4.821 4.821 4.716 0.105 RESID 38 (S): C 175.439 175.439 175.501 -0.062 RESID 38 (S): CA 61.519 61.519 60.251 1.268 RESID 38 (S): CB 62.765 62.765 63.541 -0.776 RESID 38 (S): H 8.834 8.834 8.523 0.311 RESID 39 (K): N 119.387 119.387 118.834 0.553 RESID 39 (K): HA 3.961 3.961 4.087 -0.126 RESID 39 (K): C 177.064 177.064 176.148 0.916 RESID 39 (K): CA 58.279 58.279 57.331 0.948 RESID 39 (K): CB 31.586 31.586 31.424 0.162 RESID 39 (K): H 7.054 7.054 7.995 -0.941 RESID 40 (Y): N 114.433 114.433 118.618 -4.185 RESID 40 (Y): HA 4.277 4.277 4.597 -0.320 RESID 40 (Y): C 174.842 174.842 174.945 -0.103 RESID 40 (Y): CA 58.850 58.850 57.876 0.974 RESID 40 (Y): CB 38.427 38.427 39.998 -1.571 RESID 40 (Y): H 6.956 6.956 7.376 -0.420 RESID 41 (G): N 106.514 106.514 103.835 2.679 RESID 41 (G): C 170.573 170.573 171.812 -1.239 RESID 41 (G): CA 44.556 44.556 44.836 -0.280 RESID 41 (G): H 7.428 7.428 7.387 0.041 RESID 42 (K): N 117.788 117.788 121.707 -3.919 RESID 42 (K): HA 4.197 4.197 4.370 -0.173 RESID 42 (K): C 176.536 176.536 176.077 0.459 RESID 42 (K): CA 57.136 57.136 56.620 0.517 RESID 42 (K): CB 32.967 32.967 32.704 0.263 RESID 42 (K): H 8.034 8.034 8.473 -0.439 RESID 43 (I): N 127.104 127.104 127.302 -0.198 RESID 43 (I): HA 4.024 4.024 4.447 -0.423 RESID 43 (I): C 176.993 176.993 176.774 0.219 RESID 43 (I): CA 61.380 61.380 61.714 -0.334 RESID 43 (I): CB 38.913 38.913 38.428 0.485 RESID 43 (I): H 8.711 8.711 8.683 0.028 RESID 44 (V): N 121.993 121.993 119.629 2.364 RESID 44 (V): HA 4.364 4.364 4.522 -0.158 RESID 44 (V): C 176.853 176.853 175.642 1.211 RESID 44 (V): CA 61.858 61.858 61.219 0.639 RESID 44 (V): CB 32.552 32.552 33.166 -0.614 RESID 44 (V): H 8.711 8.711 8.852 -0.141 RESID 45 (G): N 109.507 109.507 108.490 1.017 RESID 45 (G): C 171.266 171.266 171.847 -0.581 RESID 45 (G): CA 45.009 45.009 45.748 -0.739 RESID 45 (G): H 7.530 7.530 7.581 -0.051 RESID 46 (C): N 124.546 124.546 118.074 6.472 RESID 46 (C): HA 5.031 5.031 5.583 -0.552 RESID 46 (C): C 172.073 172.073 172.566 -0.493 RESID 46 (C): CA 57.963 57.963 56.689 1.274 RESID 46 (C): CB 28.342 28.342 31.732 -3.390 RESID 46 (C): H 8.982 8.982 9.117 -0.135 RESID 47 (S): N 122.933 122.933 115.453 7.480 RESID 47 (S): HA 4.908 4.908 4.806 0.102 RESID 47 (S): C 171.849 171.849 172.321 -0.472 RESID 47 (S): CA 56.585 56.585 57.545 -0.960 RESID 47 (S): CB 65.733 65.733 65.605 0.128 RESID 47 (S): H 8.569 8.569 9.085 -0.516 RESID 48 (V): N 121.588 121.588 121.168 0.420 RESID 48 (V): HA 4.138 4.138 4.269 -0.131 RESID 48 (V): C 173.991 173.991 174.580 -0.589 RESID 48 (V): CA 62.310 62.310 61.327 0.983 RESID 48 (V): CB 33.924 33.924 34.841 -0.917 RESID 48 (V): H 8.565 8.565 8.325 0.240 RESID 49 (H): N 130.308 130.308 124.476 5.832 RESID 49 (H): HA 4.432 4.432 4.755 -0.323 RESID 49 (H): C 173.950 173.950 173.784 0.166 RESID 49 (H): CA 54.651 54.651 54.062 0.589 RESID 49 (H): CB 31.553 31.553 32.125 -0.572 RESID 49 (H): H 8.441 8.441 8.692 -0.251 RESID 50 (K): N 121.937 121.937 120.160 1.777 RESID 50 (K): HA 4.460 4.460 4.086 0.374 RESID 50 (K): C 175.528 175.528 177.372 -1.844 RESID 50 (K): CA 56.289 56.289 56.030 0.259 RESID 50 (K): CB 30.478 30.478 31.483 -1.005 RESID 50 (K): H 7.926 7.926 8.249 -0.323 RESID 51 (G): N 114.868 114.868 111.954 2.914 RESID 51 (G): C 174.253 174.253 173.031 1.222 RESID 51 (G): CA 45.520 45.520 46.181 -0.661 RESID 51 (G): H 8.644 8.644 8.493 0.151 RESID 52 (F): N 112.790 112.790 115.216 -2.426 RESID 52 (F): HA 5.248 5.248 5.640 -0.392 RESID 52 (F): C 171.606 171.606 172.904 -1.298 RESID 52 (F): CA 55.230 55.230 54.408 0.822 RESID 52 (F): CB 41.045 41.045 41.382 -0.337 RESID 52 (F): H 7.005 7.005 7.254 -0.249 RESID 53 (A): N 119.858 119.858 119.129 0.729 RESID 53 (A): HA 4.835 4.835 4.872 -0.037 RESID 53 (A): C 173.030 173.030 174.599 -1.569 RESID 53 (A): CA 50.346 50.346 51.182 -0.836 RESID 53 (A): CB 24.733 24.733 22.441 2.292 RESID 53 (A): H 8.724 8.724 8.513 0.211 RESID 54 (F): N 112.158 112.158 116.360 -4.202 RESID 54 (F): HA 5.580 5.580 5.680 -0.100 RESID 54 (F): C 175.765 175.765 174.188 1.577 RESID 54 (F): CA 56.604 56.604 56.899 -0.295 RESID 54 (F): CB 44.294 44.294 44.519 -0.225 RESID 54 (F): H 8.764 8.764 9.050 -0.286 RESID 55 (V): N 118.628 118.628 120.475 -1.847 RESID 55 (V): HA 4.212 4.212 4.545 -0.333 RESID 55 (V): C 172.807 172.807 173.653 -0.846 RESID 55 (V): CA 61.877 61.877 60.668 1.209 RESID 55 (V): CB 34.953 34.953 35.655 -0.702 RESID 55 (V): H 8.310 8.310 8.852 -0.542 RESID 56 (Q): N 128.402 128.402 124.996 3.406 RESID 56 (Q): HA 4.565 4.565 4.732 -0.167 RESID 56 (Q): C 173.894 173.894 174.121 -0.227 RESID 56 (Q): CA 54.213 54.213 53.740 0.473 RESID 56 (Q): CB 32.106 32.106 31.856 0.250 RESID 56 (Q): H 9.253 9.253 8.920 0.333 RESID 57 (Y): N 127.617 127.617 124.150 3.467 RESID 57 (Y): HA 5.281 5.281 5.336 -0.055 RESID 57 (Y): C 175.610 175.610 176.990 -1.380 RESID 57 (Y): CA 58.691 58.691 56.537 2.154 RESID 57 (Y): CB 40.069 40.069 41.056 -0.987 RESID 57 (Y): H 8.919 8.919 8.992 -0.073 RESID 58 (V): N 116.705 116.705 118.956 -2.251 RESID 58 (V): HA 4.113 4.113 3.866 0.247 RESID 58 (V): C 175.860 175.860 175.753 0.107 RESID 58 (V): CA 64.029 64.029 64.534 -0.505 RESID 58 (V): CB 33.049 33.049 32.156 0.893 RESID 58 (V): H 9.458 9.458 8.774 0.684 RESID 59 (N): N 112.563 112.563 113.565 -1.002 RESID 59 (N): HA 5.150 5.150 4.838 0.312 RESID 59 (N): C 174.483 174.483 174.657 -0.174 RESID 59 (N): CA 51.952 51.952 52.353 -0.401 RESID 59 (N): CB 42.177 42.177 40.019 2.158 RESID 59 (N): H 7.230 7.230 7.413 -0.183 RESID 60 (E): N 124.320 124.320 119.861 4.459 RESID 60 (E): HA 4.315 4.315 4.180 0.135 RESID 60 (E): C 178.202 178.202 177.814 0.388 RESID 60 (E): CA 58.781 58.781 59.543 -0.762 RESID 60 (E): CB 30.378 30.378 29.718 0.659 RESID 60 (E): H 8.807 8.807 8.909 -0.102 RESID 61 (R): N 118.347 118.347 119.012 -0.665 RESID 61 (R): HA 3.990 3.990 4.029 -0.039 RESID 61 (R): C 179.341 179.341 178.508 0.833 RESID 61 (R): CA 59.467 59.467 58.581 0.886 RESID 61 (R): CB 29.401 29.401 29.745 -0.344 RESID 61 (R): H 8.620 8.620 8.325 0.295 RESID 62 (N): N 118.085 118.085 117.199 0.886 RESID 62 (N): HA 4.277 4.277 4.298 -0.021 RESID 62 (N): C 174.852 174.852 176.543 -1.691 RESID 62 (N): CA 56.465 56.465 56.198 0.267 RESID 62 (N): CB 39.007 39.007 38.128 0.879 RESID 62 (N): H 7.781 7.781 7.948 -0.167 RESID 63 (A): N 119.580 119.580 122.819 -3.239 RESID 63 (A): HA 3.748 3.748 4.424 -0.676 RESID 63 (A): C 178.862 178.862 179.358 -0.496 RESID 63 (A): CA 54.961 54.961 54.738 0.223 RESID 63 (A): CB 18.541 18.541 18.731 -0.190 RESID 63 (A): H 6.775 6.775 7.256 -0.481 RESID 64 (R): N 114.991 114.991 118.357 -3.366 RESID 64 (R): HA 3.840 3.840 4.153 -0.313 RESID 64 (R): C 179.776 179.776 178.621 1.155 RESID 64 (R): CA 60.182 60.182 57.972 2.210 RESID 64 (R): CB 29.247 29.247 29.698 -0.451 RESID 64 (R): H 8.737 8.737 8.460 0.277 RESID 65 (A): N 123.698 123.698 121.345 2.353 RESID 65 (A): HA 4.127 4.127 4.296 -0.169 RESID 65 (A): C 179.561 179.561 178.516 1.045 RESID 65 (A): CA 54.948 54.948 54.458 0.490 RESID 65 (A): CB 17.891 17.891 18.345 -0.454 RESID 65 (A): H 7.820 7.820 7.563 0.257 RESID 66 (A): N 123.811 123.811 120.291 3.520 RESID 66 (A): HA 2.067 2.067 3.713 -1.646 RESID 66 (A): C 179.260 179.260 179.437 -0.177 RESID 66 (A): CA 54.309 54.309 54.496 -0.187 RESID 66 (A): CB 19.308 19.308 19.019 0.289 RESID 66 (A): H 7.538 7.538 7.379 0.159 RESID 67 (V): N 116.571 116.571 118.207 -1.636 RESID 67 (V): HA 3.355 3.355 3.630 -0.275 RESID 67 (V): C 177.744 177.744 177.598 0.146 RESID 67 (V): CA 66.530 66.530 66.390 0.140 RESID 67 (V): CB 31.967 31.967 31.839 0.128 RESID 67 (V): H 7.612 7.612 8.340 -0.728 RESID 68 (A): N 118.239 118.239 120.078 -1.839 RESID 68 (A): HA 4.121 4.121 4.310 -0.189 RESID 68 (A): C 180.749 180.749 178.230 2.519 RESID 68 (A): CA 54.352 54.352 53.389 0.963 RESID 68 (A): CB 18.097 18.097 18.642 -0.545 RESID 68 (A): H 7.549 7.549 7.556 -0.007 RESID 69 (G): N 103.748 103.748 105.152 -1.404 RESID 69 (G): C 175.627 175.627 174.915 0.712 RESID 69 (G): CA 46.086 46.086 45.036 1.050 RESID 69 (G): H 8.135 8.135 7.318 0.817 RESID 70 (E): N 114.571 114.571 116.306 -1.735 RESID 70 (E): HA 4.632 4.632 4.368 0.264 RESID 70 (E): C 176.392 176.392 175.050 1.342 RESID 70 (E): CA 55.198 55.198 55.912 -0.714 RESID 70 (E): CB 31.372 31.372 31.930 -0.558 RESID 70 (E): H 7.653 7.653 7.598 0.055 RESID 71 (D): N 118.127 118.127 121.177 -3.050 RESID 71 (D): HA 4.285 4.285 4.354 -0.069 RESID 71 (D): C 178.699 178.699 177.044 1.655 RESID 71 (D): CA 57.542 57.542 55.986 1.556 RESID 71 (D): CB 41.370 41.370 40.215 1.155 RESID 71 (D): H 8.026 8.026 7.567 0.459 RESID 72 (G): N 114.353 114.353 113.734 0.619 RESID 72 (G): C 173.792 173.792 174.375 -0.583 RESID 72 (G): CA 45.759 45.759 45.134 0.625 RESID 72 (G): H 8.292 8.292 8.102 0.190 RESID 73 (R): N 121.996 121.996 118.810 3.186 RESID 73 (R): HA 4.186 4.186 4.426 -0.240 RESID 73 (R): C 175.188 175.188 174.759 0.429 RESID 73 (R): CA 56.476 56.476 54.918 1.558 RESID 73 (R): CB 31.319 31.319 31.199 0.120 RESID 73 (R): H 7.981 7.981 7.914 0.067 RESID 74 (M): N 125.120 125.120 120.586 4.534 RESID 74 (M): HA 4.795 4.795 4.658 0.137 RESID 74 (M): C 175.727 175.727 174.837 0.890 RESID 74 (M): CA 55.054 55.054 54.622 0.432 RESID 74 (M): CB 33.076 33.076 34.321 -1.245 RESID 74 (M): H 8.710 8.710 8.302 0.408 RESID 75 (I): N 127.530 127.530 125.844 1.686 RESID 75 (I): HA 4.387 4.387 4.426 -0.039 RESID 75 (I): C 175.277 175.277 175.653 -0.376 RESID 75 (I): CA 59.731 59.731 60.550 -0.820 RESID 75 (I): CB 40.407 40.407 41.331 -0.924 RESID 75 (I): H 8.583 8.583 8.754 -0.171 RESID 76 (A): N 132.166 132.166 130.141 2.025 RESID 76 (A): HA 4.032 4.032 3.992 0.040 RESID 76 (A): C 177.206 177.206 177.703 -0.497 RESID 76 (A): CA 52.872 52.872 53.262 -0.390 RESID 76 (A): CB 17.248 17.248 17.361 -0.113 RESID 76 (A): H 9.540 9.540 9.047 0.493 RESID 77 (G): N 101.685 101.685 102.794 -1.109 RESID 77 (G): C 174.206 174.206 173.890 0.316 RESID 77 (G): CA 45.767 45.767 44.866 0.901 RESID 77 (G): H 8.446 8.446 8.335 0.111 RESID 78 (Q): N 118.947 118.947 120.188 -1.241 RESID 78 (Q): HA 4.731 4.731 4.657 0.074 RESID 78 (Q): C 174.047 174.047 174.804 -0.757 RESID 78 (Q): CA 54.261 54.261 54.438 -0.177 RESID 78 (Q): CB 32.104 32.104 31.676 0.428 RESID 78 (Q): H 7.708 7.708 8.112 -0.404 RESID 79 (V): N 123.383 123.383 126.906 -3.523 RESID 79 (V): HA 4.014 4.014 4.487 -0.473 RESID 79 (V): C 176.348 176.348 176.345 0.003 RESID 79 (V): CA 62.668 62.668 63.573 -0.905 RESID 79 (V): CB 32.129 32.129 32.281 -0.151 RESID 79 (V): H 8.570 8.570 8.530 0.040 RESID 80 (L): N 128.544 128.544 126.436 2.108 RESID 80 (L): HA 4.308 4.308 4.681 -0.373 RESID 80 (L): C 176.522 176.522 176.234 0.288 RESID 80 (L): CA 55.901 55.901 53.426 2.475 RESID 80 (L): CB 42.899 42.899 43.881 -0.982 RESID 80 (L): H 9.002 9.002 8.436 0.566 RESID 81 (D): N 124.135 124.135 122.066 2.069 RESID 81 (D): HA 5.221 5.221 5.214 0.007 RESID 81 (D): C 174.660 174.660 174.697 -0.037 RESID 81 (D): CA 52.987 52.987 52.991 -0.004 RESID 81 (D): CB 42.767 42.767 42.289 0.478 RESID 81 (D): H 7.718 7.718 8.378 -0.660 RESID 82 (I): N 123.344 123.344 125.520 -2.176 RESID 82 (I): HA 5.397 5.397 4.912 0.485 RESID 82 (I): C 174.521 174.521 174.122 0.399 RESID 82 (I): CA 59.134 59.134 59.957 -0.823 RESID 82 (I): CB 40.967 40.967 40.949 0.018 RESID 82 (I): H 9.071 9.071 8.944 0.127 RESID 83 (N): N 116.447 116.447 120.763 -4.316 RESID 83 (N): HA 4.842 4.842 4.989 -0.147 RESID 83 (N): C 174.566 174.566 173.402 1.164 RESID 83 (N): CA 53.128 53.128 51.875 1.253 RESID 83 (N): CB 43.074 43.074 41.203 1.871 RESID 83 (N): H 8.494 8.494 8.764 -0.270 RESID 84 (L): N 123.786 123.786 121.765 2.021 RESID 84 (L): HA 4.720 4.720 4.350 0.370 RESID 84 (L): C 180.969 180.969 178.228 2.741 RESID 84 (L): CA 56.357 56.357 55.630 0.727 RESID 84 (L): CB 41.319 41.319 42.085 -0.766 RESID 84 (L): H 9.414 9.414 8.976 0.438 RESID 85 (A): N 127.577 127.577 129.214 -1.637 RESID 85 (A): HA 4.048 4.048 4.273 -0.225 RESID 85 (A): C 177.932 177.932 176.613 1.319 RESID 85 (A): CA 56.349 56.349 54.419 1.929 RESID 85 (A): CB 17.987 17.987 19.031 -1.044 RESID 85 (A): H 9.279 9.279 8.291 0.988 RESID 86 (A): N 116.071 116.071 116.852 -0.781 RESID 86 (A): HA 4.411 4.411 4.415 -0.004 RESID 86 (A): C 176.153 176.153 176.433 -0.280 RESID 86 (A): CA 51.729 51.729 52.070 -0.341 RESID 86 (A): CB 19.310 19.310 19.852 -0.542 RESID 86 (A): H 8.687 8.687 8.119 0.568 RESID 87 (E): N 118.959 118.959 119.720 -0.761 RESID 87 (E): HA 4.736 4.736 4.641 0.095 RESID 87 (E): C 171.677 171.677 173.762 -2.085 RESID 87 (E): CA 53.172 53.172 53.143 0.029 RESID 87 (E): CB 29.973 29.973 30.288 -0.315 RESID 87 (E): H 7.901 7.901 7.833 0.068 RESID 88 (P): HA 4.343 4.343 4.507 -0.164 RESID 88 (P): C 177.303 177.303 177.653 -0.350 RESID 88 (P): CA 62.918 62.918 63.051 -0.133 RESID 88 (P): CB 31.898 31.898 32.492 -0.594 RESID 89 (K): N 121.298 121.298 122.913 -1.615 RESID 89 (K): HA 4.227 4.227 3.997 0.230 RESID 89 (K): C 177.690 177.690 176.474 1.216 RESID 89 (K): CA 56.802 56.802 58.779 -1.977 RESID 89 (K): CB 33.504 33.504 32.023 1.481 RESID 89 (K): H 7.973 7.973 8.848 -0.875 RESID 90 (V): N 120.788 120.788 115.866 4.922 RESID 90 (V): HA 3.929 3.929 4.153 -0.224 RESID 90 (V): C 176.170 176.170 175.319 0.851 RESID 90 (V): CA 63.217 63.217 62.503 0.714 RESID 90 (V): CB 32.346 32.346 33.709 -1.363 RESID 90 (V): H 8.216 8.216 7.888 0.328 RESID 91 (N): N 119.438 119.438 119.067 0.371 RESID 91 (N): HA 4.659 4.659 5.173 -0.514 RESID 91 (N): C 175.173 175.173 173.652 1.521 RESID 91 (N): CA 53.037 53.037 52.785 0.251 RESID 91 (N): CB 38.167 38.167 40.719 -2.552 RESID 91 (N): H 8.451 8.451 7.761 0.690 RESID 92 (R): N 120.958 120.958 121.130 -0.172 RESID 92 (R): HA 4.237 4.237 4.676 -0.439 RESID 92 (R): C 177.002 177.002 176.291 0.711 RESID 92 (R): CA 56.644 56.644 55.938 0.706 RESID 92 (R): CB 30.526 30.526 30.997 -0.471 RESID 92 (R): H 7.978 7.978 8.435 -0.457 RESID 93 (G): N 110.275 110.275 112.774 -2.499 RESID 93 (G): C 174.246 174.246 173.679 0.567 RESID 93 (G): CA 45.384 45.384 44.838 0.546 RESID 93 (G): H 8.604 8.604 8.717 -0.113 RESID 94 (K): N 120.750 120.750 118.923 1.827 RESID 94 (K): HA 4.297 4.297 4.623 -0.326 RESID 94 (K): C 176.525 176.525 175.626 0.899 RESID 94 (K): CA 56.044 56.044 56.296 -0.252 RESID 94 (K): CB 33.025 33.025 33.476 -0.451 RESID 94 (K): H 8.113 8.113 8.637 -0.524 RESID 95 (A): N 124.912 124.912 120.645 4.267 RESID 95 (A): HA 4.299 4.299 4.773 -0.474 RESID 95 (A): C 178.325 178.325 176.482 1.843 RESID 95 (A): CA 52.752 52.752 51.519 1.234 RESID 95 (A): CB 19.140 19.140 21.317 -2.177 RESID 95 (A): H 8.367 8.367 7.522 0.845 RESID 96 (G): N 108.328 108.328 106.433 1.895 RESID 96 (G): C 174.096 174.096 174.023 0.073 RESID 96 (G): CA 45.241 45.241 45.986 -0.745 RESID 96 (G): H 8.390 8.390 8.664 -0.274 RESID 97 (V): N 119.774 119.774 118.406 1.368 RESID 97 (V): HA 4.077 4.077 4.071 0.006 RESID 97 (V): C 176.156 176.156 175.538 0.618 RESID 97 (V): CA 62.299 62.299 62.043 0.256 RESID 97 (V): CB 32.854 32.854 32.795 0.059 RESID 97 (V): H 7.925 7.925 7.448 0.477 RESID 98 (K): N 126.024 126.024 126.481 -0.457 RESID 98 (K): HA 4.326 4.326 4.481 -0.155 RESID 98 (K): C 176.427 176.427 176.077 0.350 RESID 98 (K): CA 56.101 56.101 56.110 -0.009 RESID 98 (K): CB 33.061 33.061 33.123 -0.062 RESID 98 (K): H 8.473 8.473 8.445 0.028 RESID 99 (R): N 123.644 123.644 119.469 4.175 RESID 99 (R): HA 4.379 4.379 4.542 -0.163 RESID 99 (R): C 176.231 176.231 176.030 0.201 RESID 99 (R): CA 55.932 55.932 54.887 1.045 RESID 99 (R): CB 31.267 31.267 32.523 -1.256 RESID 99 (R): H 8.464 8.464 7.728 0.737 RESID 100 (S): N 117.863 117.863 116.871 0.992 RESID 100 (S): HA 4.449 4.449 4.400 0.049 RESID 100 (S): C 174.556 174.556 174.636 -0.080 RESID 100 (S): CA 57.985 57.985 59.706 -1.721 RESID 100 (S): CB 64.167 64.167 63.462 0.705 RESID 100 (S): H 8.516 8.516 8.969 -0.453 RESID 101 (A): N 126.048 126.048 122.192 3.856 RESID 101 (A): HA 4.257 4.257 4.095 0.162 RESID 101 (A): C 178.047 178.047 176.895 1.152 RESID 101 (A): CA 53.348 53.348 53.121 0.227 RESID 101 (A): CB 18.945 18.945 17.957 0.987 RESID 101 (A): H 8.538 8.538 8.143 0.395 RESID 102 (A): N 121.566 121.566 118.766 2.800 RESID 102 (A): HA 4.225 4.225 4.506 -0.281 RESID 102 (A): C 178.254 178.254 178.405 -0.151 RESID 102 (A): CA 53.045 53.045 52.156 0.889 RESID 102 (A): CB 19.043 19.043 19.349 -0.305 RESID 102 (A): H 8.212 8.212 8.076 0.136 RESID 103 (E): N 118.735 118.735 118.158 0.577 RESID 103 (E): HA 4.201 4.201 4.214 -0.013 RESID 103 (E): C 176.516 176.516 176.332 0.184 RESID 103 (E): CA 56.656 56.656 58.422 -1.766 RESID 103 (E): CB 30.227 30.227 29.038 1.189 RESID 103 (E): H 8.071 8.071 8.893 -0.822 RESID 104 (M): N 120.106 120.106 117.989 2.117 RESID 104 (M): HA 4.326 4.326 4.561 -0.235 RESID 104 (M): C 175.862 175.862 175.589 0.273 RESID 104 (M): CA 55.939 55.939 55.242 0.697 RESID 104 (M): CB 32.999 32.999 32.607 0.392 RESID 104 (M): H 8.073 8.073 7.797 0.276 RESID 105 (Y): N 120.285 120.285 117.580 2.705 RESID 105 (Y): HA 4.653 4.653 4.635 0.018 RESID 105 (Y): C 175.319 175.319 176.458 -1.139 RESID 105 (Y): CA 57.595 57.595 57.799 -0.204 RESID 105 (Y): CB 38.939 38.939 39.196 -0.257 RESID 105 (Y): H 8.126 8.126 7.629 0.497 N HA C CA CB H RESID 4 (N): 0.643 0.223 1.409 -0.079 0.052 0.161 RESID 5 (V): 0.649 -0.433 1.792 3.375 -2.319 0.940 RESID 6 (T): 2.413 0.200 0.740 -0.900 0.009 0.998 RESID 7 (N): 1.498 -0.035 1.931 -0.795 -0.162 -0.078 RESID 8 (K): 1.723 -0.100 3.567 1.607 -0.552 0.499 RESID 9 (T): -3.403 0.081 0.555 0.565 -0.377 0.155 RESID 10 (D): -3.020 0.102 -2.766 -0.880 -1.773 -0.005 RESID 11 (P): ----- -0.218 1.885 1.605 0.090 ----- RESID 12 (R): -0.098 -0.439 3.499 2.007 -1.913 -0.142 RESID 13 (S): 3.075 -0.440 3.017 -0.117 -1.568 -0.025 RESID 14 (M): 6.234 -0.370 3.027 1.198 -1.028 0.542 RESID 15 (N): -1.981 -0.239 -3.992 -0.335 -2.353 0.338 RESID 16 (S): -8.879 -0.046 -1.731 -2.275 -0.212 -0.598 RESID 17 (R): 0.797 0.285 -0.291 -1.060 -0.223 -0.164 RESID 18 (V): -0.857 0.044 0.647 -0.432 -0.221 0.210 RESID 19 (F): -3.179 0.223 -1.625 1.828 -0.015 -0.070 RESID 20 (I): -1.272 -0.244 -1.365 -0.627 1.066 -0.663 RESID 21 (G): 1.536 ----- -0.057 0.716 ----- 0.572 RESID 22 (N): 0.591 0.003 0.303 -0.289 1.078 -1.325 RESID 23 (L): 0.055 -0.749 0.327 -0.741 0.025 -0.716 RESID 24 (N): 1.046 0.274 0.024 -3.843 -3.142 0.238 RESID 25 (T): 11.303 0.301 0.743 -0.394 0.054 0.143 RESID 26 (L): 2.063 0.067 0.250 0.220 -0.679 -0.130 RESID 27 (V): -1.124 -0.034 -0.696 -0.032 2.439 -0.851 RESID 28 (V): 1.527 -0.292 -0.195 1.786 -0.871 0.714 RESID 29 (K): -0.067 -0.068 0.987 -1.101 -1.725 0.983 RESID 30 (K): 2.068 -0.380 1.222 2.481 0.972 0.222 RESID 31 (S): -2.540 -0.623 3.441 1.850 -1.856 0.508 RESID 32 (D): 0.685 -0.266 -0.456 1.516 -1.103 -1.050 RESID 33 (V): 0.171 -0.492 1.825 0.755 0.092 -0.189 RESID 34 (E): 2.237 -0.485 2.795 2.908 1.214 -0.196 RESID 35 (A): 1.541 -0.532 3.502 3.086 -2.693 -0.019 RESID 36 (I): -0.385 -0.400 2.552 2.333 0.121 0.259 RESID 37 (F): -3.588 -0.615 2.148 3.433 -3.269 0.256 RESID 38 (S): 6.882 0.105 -0.062 1.268 -0.776 0.311 RESID 39 (K): 0.553 -0.126 0.916 0.948 0.162 -0.941 RESID 40 (Y): -4.185 -0.320 -0.103 0.974 -1.571 -0.420 RESID 41 (G): 2.679 ----- -1.239 -0.280 ----- 0.041 RESID 42 (K): -3.919 -0.173 0.459 0.517 0.263 -0.439 RESID 43 (I): -0.198 -0.423 0.219 -0.334 0.485 0.028 RESID 44 (V): 2.364 -0.158 1.211 0.639 -0.614 -0.141 RESID 45 (G): 1.017 ----- -0.581 -0.739 ----- -0.051 RESID 46 (C): 6.472 -0.552 -0.493 1.274 -3.390 -0.135 RESID 47 (S): 7.480 0.102 -0.472 -0.960 0.128 -0.516 RESID 48 (V): 0.420 -0.131 -0.589 0.983 -0.917 0.240 RESID 49 (H): 5.832 -0.323 0.166 0.589 -0.572 -0.251 RESID 50 (K): 1.777 0.374 -1.844 0.259 -1.005 -0.323 RESID 51 (G): 2.914 ----- 1.222 -0.661 ----- 0.151 RESID 52 (F): -2.426 -0.392 -1.298 0.822 -0.337 -0.249 RESID 53 (A): 0.729 -0.037 -1.569 -0.836 2.292 0.211 RESID 54 (F): -4.202 -0.100 1.577 -0.295 -0.225 -0.286 RESID 55 (V): -1.847 -0.333 -0.846 1.209 -0.702 -0.542 RESID 56 (Q): 3.406 -0.167 -0.227 0.473 0.250 0.333 RESID 57 (Y): 3.467 -0.055 -1.380 2.154 -0.987 -0.073 RESID 58 (V): -2.251 0.247 0.107 -0.505 0.893 0.684 RESID 59 (N): -1.002 0.312 -0.174 -0.401 2.158 -0.183 RESID 60 (E): 4.459 0.135 0.388 -0.762 0.659 -0.102 RESID 61 (R): -0.665 -0.039 0.833 0.886 -0.344 0.295 RESID 62 (N): 0.886 -0.021 -1.691 0.267 0.879 -0.167 RESID 63 (A): -3.239 -0.676 -0.496 0.223 -0.190 -0.481 RESID 64 (R): -3.366 -0.313 1.155 2.210 -0.451 0.277 RESID 65 (A): 2.353 -0.169 1.045 0.490 -0.454 0.257 RESID 66 (A): 3.520 -1.646 -0.177 -0.187 0.289 0.159 RESID 67 (V): -1.636 -0.275 0.146 0.140 0.128 -0.728 RESID 68 (A): -1.839 -0.189 2.519 0.963 -0.545 -0.007 RESID 69 (G): -1.404 ----- 0.712 1.050 ----- 0.817 RESID 70 (E): -1.735 0.264 1.342 -0.714 -0.558 0.055 RESID 71 (D): -3.050 -0.069 1.655 1.556 1.155 0.459 RESID 72 (G): 0.619 ----- -0.583 0.625 ----- 0.190 RESID 73 (R): 3.186 -0.240 0.429 1.558 0.120 0.067 RESID 74 (M): 4.534 0.137 0.890 0.432 -1.245 0.408 RESID 75 (I): 1.686 -0.039 -0.376 -0.820 -0.924 -0.171 RESID 76 (A): 2.025 0.040 -0.497 -0.390 -0.113 0.493 RESID 77 (G): -1.109 ----- 0.316 0.901 ----- 0.111 RESID 78 (Q): -1.241 0.074 -0.757 -0.177 0.428 -0.404 RESID 79 (V): -3.523 -0.473 0.003 -0.905 -0.151 0.040 RESID 80 (L): 2.108 -0.373 0.288 2.475 -0.982 0.566 RESID 81 (D): 2.069 0.007 -0.037 -0.004 0.478 -0.660 RESID 82 (I): -2.176 0.485 0.399 -0.823 0.018 0.127 RESID 83 (N): -4.316 -0.147 1.164 1.253 1.871 -0.270 RESID 84 (L): 2.021 0.370 2.741 0.727 -0.766 0.438 RESID 85 (A): -1.637 -0.225 1.319 1.929 -1.044 0.988 RESID 86 (A): -0.781 -0.004 -0.280 -0.341 -0.542 0.568 RESID 87 (E): -0.761 0.095 -2.085 0.029 -0.315 0.068 RESID 88 (P): ----- -0.164 -0.350 -0.133 -0.594 ----- RESID 89 (K): -1.615 0.230 1.216 -1.977 1.481 -0.875 RESID 90 (V): 4.922 -0.224 0.851 0.714 -1.363 0.328 RESID 91 (N): 0.371 -0.514 1.521 0.251 -2.552 0.690 RESID 92 (R): -0.172 -0.439 0.711 0.706 -0.471 -0.457 RESID 93 (G): -2.499 ----- 0.567 0.546 ----- -0.113 RESID 94 (K): 1.827 -0.326 0.899 -0.252 -0.451 -0.524 RESID 95 (A): 4.267 -0.474 1.843 1.234 -2.177 0.845 RESID 96 (G): 1.895 ----- 0.073 -0.745 ----- -0.274 RESID 97 (V): 1.368 0.006 0.618 0.256 0.059 0.477 RESID 98 (K): -0.457 -0.155 0.350 -0.009 -0.062 0.028 RESID 99 (R): 4.175 -0.163 0.201 1.045 -1.256 0.737 RESID 100 (S): 0.992 0.049 -0.080 -1.721 0.705 -0.453 RESID 101 (A): 3.856 0.162 1.152 0.227 0.987 0.395 RESID 102 (A): 2.800 -0.281 -0.151 0.889 -0.305 0.136 RESID 103 (E): 0.577 -0.013 0.184 -1.766 1.189 -0.822 RESID 104 (M): 2.117 -0.235 0.273 0.697 0.392 0.276 RESID 105 (Y): 2.705 0.018 -1.139 -0.204 -0.257 0.497 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 100 Average Difference: -0.615 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 112 Average Difference: 0.099 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.430 ppm Count: 103 Average Difference: -0.399 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 103 Average Difference: -0.390 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 94 Average Difference: 0.348 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 100 Average Difference: -0.033 +/- 0.478 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.587 -0.034 RESID 3 (S): C 173.408 173.408 175.373 -1.965 RESID 3 (S): CA 58.273 58.273 57.127 1.146 RESID 3 (S): CB 63.940 63.940 64.093 -0.153 RESID 4 (N): N 120.235 120.235 119.173 1.062 RESID 4 (N): HA 5.217 5.217 4.844 0.373 RESID 4 (N): C 176.243 176.243 174.377 1.866 RESID 4 (N): CA 53.044 53.044 53.525 -0.481 RESID 4 (N): CB 38.732 38.732 39.002 -0.270 RESID 4 (N): H 8.774 8.774 8.653 0.121 RESID 5 (V): N 122.554 122.554 120.279 2.275 RESID 5 (V): HA 3.769 3.769 4.231 -0.462 RESID 5 (V): C 177.223 177.223 175.229 1.994 RESID 5 (V): CA 65.811 65.811 62.400 3.411 RESID 5 (V): CB 30.874 30.874 33.509 -2.635 RESID 5 (V): H 8.315 8.315 7.494 0.821 RESID 6 (T): N 118.503 118.503 115.357 3.146 RESID 6 (T): HA 4.678 4.678 4.406 0.272 RESID 6 (T): C 174.350 174.350 173.399 0.951 RESID 6 (T): CA 60.560 60.560 61.466 -0.906 RESID 6 (T): CB 69.833 69.833 69.755 0.078 RESID 6 (T): H 9.394 9.394 8.412 0.982 RESID 7 (N): N 120.872 120.872 119.669 1.203 RESID 7 (N): HA 4.556 4.556 4.661 -0.105 RESID 7 (N): C 176.866 176.866 173.823 3.043 RESID 7 (N): CA 51.897 51.897 52.422 -0.525 RESID 7 (N): CB 38.082 38.082 38.568 -0.486 RESID 7 (N): H 7.976 7.976 8.176 -0.200 RESID 8 (K): N 121.728 121.728 122.894 -1.166 RESID 8 (K): HA 4.256 4.256 4.658 -0.402 RESID 8 (K): C 180.142 180.142 175.334 4.808 RESID 8 (K): CA 58.200 58.200 55.544 2.656 RESID 8 (K): CB 32.292 32.292 35.511 -3.219 RESID 8 (K): H 8.572 8.572 8.124 0.448 RESID 9 (T): N 110.858 110.858 110.868 -0.010 RESID 9 (T): HA 4.463 4.463 4.460 0.003 RESID 9 (T): C 174.485 174.485 173.591 0.894 RESID 9 (T): CA 61.246 61.246 61.067 0.179 RESID 9 (T): CB 69.039 69.039 69.180 -0.141 RESID 9 (T): H 8.691 8.691 8.525 0.166 RESID 10 (D): N 121.014 121.014 123.652 -2.638 RESID 10 (D): HA 4.825 4.825 4.733 0.092 RESID 10 (D): C 173.946 173.946 176.940 -2.994 RESID 10 (D): CA 52.564 52.564 53.332 -0.768 RESID 10 (D): CB 39.601 39.601 41.301 -1.700 RESID 10 (D): H 7.907 7.907 7.993 -0.086 RESID 11 (P): HA 4.155 4.155 4.343 -0.188 RESID 11 (P): C 178.421 178.421 176.634 1.787 RESID 11 (P): CA 66.241 66.241 64.692 1.549 RESID 11 (P): CB 32.198 32.198 32.142 0.056 RESID 12 (R): N 116.361 116.361 116.691 -0.330 RESID 12 (R): HA 4.092 4.092 4.525 -0.433 RESID 12 (R): C 180.446 180.446 176.941 3.505 RESID 12 (R): CA 59.535 59.535 57.642 1.893 RESID 12 (R): CB 29.250 29.250 31.381 -2.131 RESID 12 (R): H 7.940 7.940 8.196 -0.256 RESID 13 (S): N 119.379 119.379 116.550 2.829 RESID 13 (S): HA 4.052 4.052 4.320 -0.268 RESID 13 (S): C 178.762 178.762 175.902 2.860 RESID 13 (S): CA 61.529 61.529 61.657 -0.128 RESID 13 (S): CB 61.778 61.778 63.224 -1.446 RESID 13 (S): H 8.143 8.143 8.412 -0.269 RESID 14 (M): N 120.327 120.327 114.671 5.656 RESID 14 (M): HA 4.097 4.097 4.506 -0.409 RESID 14 (M): C 178.576 178.576 175.096 3.480 RESID 14 (M): CA 58.293 58.293 57.287 1.006 RESID 14 (M): CB 31.813 31.813 32.959 -1.146 RESID 14 (M): H 8.238 8.238 7.601 0.637 RESID 15 (N): N 115.378 115.378 116.619 -1.241 RESID 15 (N): HA 4.625 4.625 4.914 -0.289 RESID 15 (N): C 172.556 172.556 176.676 -4.120 RESID 15 (N): CA 54.029 54.029 54.536 -0.507 RESID 15 (N): CB 38.650 38.650 40.545 -1.895 RESID 15 (N): H 7.968 7.968 7.555 0.413 RESID 16 (S): N 106.215 106.215 115.570 -9.355 RESID 16 (S): HA 4.495 4.495 4.530 -0.035 RESID 16 (S): C 172.121 172.121 173.313 -1.192 RESID 16 (S): CA 56.785 56.785 59.583 -2.798 RESID 16 (S): CB 63.428 63.428 63.217 0.211 RESID 16 (S): H 7.253 7.253 7.916 -0.663 RESID 17 (R): N 123.348 123.348 121.097 2.251 RESID 17 (R): HA 5.592 5.592 5.262 0.330 RESID 17 (R): C 174.491 174.491 174.728 -0.237 RESID 17 (R): CA 54.379 54.379 55.021 -0.642 RESID 17 (R): CB 32.909 32.909 34.042 -1.133 RESID 17 (R): H 7.405 7.405 7.528 -0.123 RESID 18 (V): N 122.328 122.328 122.452 -0.124 RESID 18 (V): HA 4.709 4.709 4.585 0.124 RESID 18 (V): C 174.863 174.863 174.199 0.664 RESID 18 (V): CA 60.657 60.657 61.660 -1.003 RESID 18 (V): CB 34.302 34.302 35.252 -0.950 RESID 18 (V): H 9.260 9.260 8.971 0.289 RESID 19 (F): N 126.010 126.010 128.510 -2.500 RESID 19 (F): HA 4.466 4.466 4.352 0.114 RESID 19 (F): C 171.967 171.967 173.731 -1.764 RESID 19 (F): CA 57.109 57.109 55.336 1.773 RESID 19 (F): CB 41.023 41.023 41.445 -0.422 RESID 19 (F): H 9.159 9.159 9.272 -0.113 RESID 20 (I): N 126.422 126.422 127.454 -1.032 RESID 20 (I): HA 3.861 3.861 4.091 -0.230 RESID 20 (I): C 173.050 173.050 174.426 -1.376 RESID 20 (I): CA 59.348 59.348 59.914 -0.566 RESID 20 (I): CB 39.200 39.200 38.060 1.140 RESID 20 (I): H 7.716 7.716 8.248 -0.532 RESID 21 (G): N 113.182 113.182 111.436 1.746 RESID 21 (G): C 173.769 173.769 173.935 -0.166 RESID 21 (G): CA 43.860 43.860 43.261 0.599 RESID 21 (G): H 8.550 8.550 8.021 0.529 RESID 22 (N): N 116.072 116.072 115.632 0.440 RESID 22 (N): HA 4.347 4.347 4.339 0.008 RESID 22 (N): C 174.205 174.205 173.915 0.290 RESID 22 (N): CA 53.433 53.433 53.716 -0.283 RESID 22 (N): CB 38.826 38.826 37.734 1.092 RESID 22 (N): H 7.291 7.291 8.589 -1.298 RESID 23 (L): N 118.873 118.873 118.845 0.028 RESID 23 (L): HA 3.928 3.928 4.667 -0.739 RESID 23 (L): C 176.551 176.551 176.235 0.316 RESID 23 (L): CA 52.665 52.665 53.407 -0.743 RESID 23 (L): CB 44.349 44.349 44.246 0.103 RESID 23 (L): H 7.279 7.279 7.911 -0.632 RESID 24 (N): N 124.260 124.260 123.719 0.541 RESID 24 (N): HA 4.759 4.759 4.485 0.274 RESID 24 (N): C 175.831 175.831 175.671 0.160 RESID 24 (N): CA 51.640 51.640 55.385 -3.745 RESID 24 (N): CB 35.555 35.555 38.504 -2.949 RESID 24 (N): H 9.075 9.075 8.794 0.281 RESID 25 (T): N 118.101 118.101 107.104 10.997 RESID 25 (T): HA 4.377 4.377 4.128 0.249 RESID 25 (T): C 175.286 175.286 174.035 1.251 RESID 25 (T): CA 63.324 63.324 64.073 -0.749 RESID 25 (T): CB 67.439 67.439 67.200 0.239 RESID 25 (T): H 8.226 8.226 8.156 0.070 RESID 26 (L): N 121.285 121.285 118.440 2.845 RESID 26 (L): HA 4.311 4.311 4.493 -0.182 RESID 26 (L): C 178.244 178.244 177.605 0.639 RESID 26 (L): CA 57.314 57.314 56.475 0.839 RESID 26 (L): CB 41.328 41.328 42.442 -1.114 RESID 26 (L): H 7.670 7.670 7.659 0.011 RESID 27 (V): N 114.562 114.562 116.110 -1.548 RESID 27 (V): HA 4.047 4.047 4.103 -0.056 RESID 27 (V): C 175.200 175.200 175.776 -0.576 RESID 27 (V): CA 63.031 63.031 62.770 0.261 RESID 27 (V): CB 35.182 35.182 33.214 1.968 RESID 27 (V): H 6.790 6.790 7.626 -0.836 RESID 28 (V): N 121.996 121.996 120.688 1.308 RESID 28 (V): HA 3.859 3.859 4.178 -0.319 RESID 28 (V): C 174.352 174.352 174.483 -0.131 RESID 28 (V): CA 63.192 63.192 61.300 1.892 RESID 28 (V): CB 31.941 31.941 32.955 -1.014 RESID 28 (V): H 8.276 8.276 7.573 0.703 RESID 29 (K): N 124.228 124.228 124.321 -0.093 RESID 29 (K): HA 4.602 4.602 4.677 -0.075 RESID 29 (K): C 177.959 177.959 176.891 1.068 RESID 29 (K): CA 53.646 53.646 54.757 -1.111 RESID 29 (K): CB 34.395 34.395 36.137 -1.742 RESID 29 (K): H 8.925 8.925 7.986 0.940 RESID 30 (K): N 123.350 123.350 121.016 2.334 RESID 30 (K): HA 3.654 3.654 4.057 -0.403 RESID 30 (K): C 177.639 177.639 176.599 1.040 RESID 30 (K): CA 61.400 61.400 58.730 2.670 RESID 30 (K): CB 32.649 32.649 31.699 0.950 RESID 30 (K): H 8.993 8.993 8.796 0.197 RESID 31 (S): N 111.465 111.465 113.954 -2.489 RESID 31 (S): HA 4.167 4.167 4.759 -0.592 RESID 31 (S): C 177.617 177.617 174.215 3.402 RESID 31 (S): CA 61.389 61.389 58.644 2.745 RESID 31 (S): CB 61.533 61.533 63.611 -2.078 RESID 31 (S): H 8.669 8.669 8.143 0.526 RESID 32 (D): N 122.187 122.187 121.679 0.508 RESID 32 (D): HA 4.520 4.520 4.818 -0.298 RESID 32 (D): C 178.194 178.194 178.289 -0.095 RESID 32 (D): CA 57.188 57.188 55.903 1.285 RESID 32 (D): CB 41.847 41.847 42.487 -0.640 RESID 32 (D): H 7.141 7.141 8.105 -0.964 RESID 33 (V): N 120.138 120.138 119.958 0.180 RESID 33 (V): HA 3.461 3.461 3.935 -0.474 RESID 33 (V): C 178.624 178.624 176.778 1.846 RESID 33 (V): CA 67.374 67.374 67.082 0.292 RESID 33 (V): CB 31.285 31.285 31.694 -0.409 RESID 33 (V): H 7.956 7.956 8.069 -0.113 RESID 34 (E): N 118.717 118.717 116.920 1.797 RESID 34 (E): HA 3.754 3.754 4.216 -0.462 RESID 34 (E): C 178.701 178.701 175.903 2.798 RESID 34 (E): CA 60.505 60.505 57.669 2.836 RESID 34 (E): CB 29.344 29.344 28.379 0.965 RESID 34 (E): H 8.637 8.637 8.816 -0.179 RESID 35 (A): N 121.541 121.541 120.106 1.435 RESID 35 (A): HA 4.149 4.149 4.583 -0.434 RESID 35 (A): C 180.483 180.483 177.351 3.132 RESID 35 (A): CA 55.516 55.516 52.736 2.780 RESID 35 (A): CB 18.048 18.048 20.294 -2.246 RESID 35 (A): H 7.823 7.823 7.995 -0.172 RESID 36 (I): N 117.449 117.449 117.142 0.307 RESID 36 (I): HA 3.663 3.663 4.054 -0.391 RESID 36 (I): C 178.665 178.665 175.979 2.686 RESID 36 (I): CA 64.811 64.811 62.887 1.924 RESID 36 (I): CB 39.790 39.790 39.599 0.191 RESID 36 (I): H 7.773 7.773 7.530 0.243 RESID 37 (F): N 113.524 113.524 117.187 -3.663 RESID 37 (F): HA 4.358 4.358 4.995 -0.637 RESID 37 (F): C 179.593 179.593 177.539 2.054 RESID 37 (F): CA 62.680 62.680 59.553 3.127 RESID 37 (F): CB 37.210 37.210 40.490 -3.280 RESID 37 (F): H 8.566 8.566 8.313 0.253 RESID 38 (S): N 122.025 122.025 115.283 6.742 RESID 38 (S): HA 4.821 4.821 4.689 0.132 RESID 38 (S): C 175.439 175.439 175.487 -0.048 RESID 38 (S): CA 61.519 61.519 60.223 1.296 RESID 38 (S): CB 62.765 62.765 63.532 -0.767 RESID 38 (S): H 8.834 8.834 8.490 0.344 RESID 39 (K): N 119.387 119.387 118.328 1.059 RESID 39 (K): HA 3.961 3.961 4.097 -0.136 RESID 39 (K): C 177.064 177.064 176.193 0.871 RESID 39 (K): CA 58.279 58.279 57.342 0.937 RESID 39 (K): CB 31.586 31.586 31.621 -0.035 RESID 39 (K): H 7.054 7.054 7.945 -0.891 RESID 40 (Y): N 114.433 114.433 118.308 -3.875 RESID 40 (Y): HA 4.277 4.277 4.564 -0.287 RESID 40 (Y): C 174.842 174.842 174.645 0.197 RESID 40 (Y): CA 58.850 58.850 58.474 0.376 RESID 40 (Y): CB 38.427 38.427 40.405 -1.978 RESID 40 (Y): H 6.956 6.956 7.473 -0.517 RESID 41 (G): N 106.514 106.514 104.834 1.680 RESID 41 (G): C 170.573 170.573 171.814 -1.241 RESID 41 (G): CA 44.556 44.556 44.926 -0.370 RESID 41 (G): H 7.428 7.428 7.281 0.147 RESID 42 (K): N 117.788 117.788 121.640 -3.852 RESID 42 (K): HA 4.197 4.197 4.410 -0.213 RESID 42 (K): C 176.536 176.536 175.992 0.544 RESID 42 (K): CA 57.136 57.136 56.512 0.624 RESID 42 (K): CB 32.967 32.967 32.938 0.029 RESID 42 (K): H 8.034 8.034 8.473 -0.439 RESID 43 (I): N 127.104 127.104 127.166 -0.062 RESID 43 (I): HA 4.024 4.024 4.454 -0.430 RESID 43 (I): C 176.993 176.993 176.667 0.326 RESID 43 (I): CA 61.380 61.380 61.711 -0.331 RESID 43 (I): CB 38.913 38.913 38.711 0.202 RESID 43 (I): H 8.711 8.711 8.625 0.086 RESID 44 (V): N 121.993 121.993 121.455 0.538 RESID 44 (V): HA 4.364 4.364 4.500 -0.136 RESID 44 (V): C 176.853 176.853 175.138 1.715 RESID 44 (V): CA 61.858 61.858 61.216 0.642 RESID 44 (V): CB 32.552 32.552 33.070 -0.518 RESID 44 (V): H 8.711 8.711 8.744 -0.033 RESID 45 (G): N 109.507 109.507 107.828 1.679 RESID 45 (G): C 171.266 171.266 172.085 -0.819 RESID 45 (G): CA 45.009 45.009 45.730 -0.721 RESID 45 (G): H 7.530 7.530 7.529 0.001 RESID 46 (C): N 124.546 124.546 117.558 6.988 RESID 46 (C): HA 5.031 5.031 5.506 -0.475 RESID 46 (C): C 172.073 172.073 172.334 -0.261 RESID 46 (C): CA 57.963 57.963 56.794 1.169 RESID 46 (C): CB 28.342 28.342 31.881 -3.539 RESID 46 (C): H 8.982 8.982 9.224 -0.242 RESID 47 (S): N 122.933 122.933 115.135 7.798 RESID 47 (S): HA 4.908 4.908 4.821 0.087 RESID 47 (S): C 171.849 171.849 172.077 -0.228 RESID 47 (S): CA 56.585 56.585 57.355 -0.770 RESID 47 (S): CB 65.733 65.733 65.085 0.648 RESID 47 (S): H 8.569 8.569 8.923 -0.354 RESID 48 (V): N 121.588 121.588 122.327 -0.739 RESID 48 (V): HA 4.138 4.138 4.310 -0.172 RESID 48 (V): C 173.991 173.991 174.216 -0.225 RESID 48 (V): CA 62.310 62.310 61.356 0.954 RESID 48 (V): CB 33.924 33.924 34.771 -0.847 RESID 48 (V): H 8.565 8.565 8.239 0.326 RESID 49 (H): N 130.308 130.308 123.600 6.708 RESID 49 (H): HA 4.432 4.432 4.775 -0.343 RESID 49 (H): C 173.950 173.950 173.913 0.037 RESID 49 (H): CA 54.651 54.651 54.258 0.393 RESID 49 (H): CB 31.553 31.553 32.665 -1.112 RESID 49 (H): H 8.441 8.441 8.806 -0.365 RESID 50 (K): N 121.937 121.937 119.836 2.101 RESID 50 (K): HA 4.460 4.460 3.979 0.481 RESID 50 (K): C 175.528 175.528 177.146 -1.618 RESID 50 (K): CA 56.289 56.289 56.707 -0.418 RESID 50 (K): CB 30.478 30.478 32.510 -2.032 RESID 50 (K): H 7.926 7.926 8.188 -0.262 RESID 51 (G): N 114.868 114.868 111.663 3.205 RESID 51 (G): C 174.253 174.253 173.191 1.062 RESID 51 (G): CA 45.520 45.520 46.208 -0.688 RESID 51 (G): H 8.644 8.644 8.624 0.020 RESID 52 (F): N 112.790 112.790 115.143 -2.353 RESID 52 (F): HA 5.248 5.248 5.629 -0.381 RESID 52 (F): C 171.606 171.606 172.897 -1.291 RESID 52 (F): CA 55.230 55.230 54.315 0.915 RESID 52 (F): CB 41.045 41.045 41.464 -0.419 RESID 52 (F): H 7.005 7.005 7.192 -0.187 RESID 53 (A): N 119.858 119.858 119.209 0.649 RESID 53 (A): HA 4.835 4.835 4.903 -0.068 RESID 53 (A): C 173.030 173.030 174.563 -1.533 RESID 53 (A): CA 50.346 50.346 51.140 -0.794 RESID 53 (A): CB 24.733 24.733 22.436 2.297 RESID 53 (A): H 8.724 8.724 8.386 0.338 RESID 54 (F): N 112.158 112.158 116.048 -3.890 RESID 54 (F): HA 5.580 5.580 5.688 -0.108 RESID 54 (F): C 175.765 175.765 174.217 1.548 RESID 54 (F): CA 56.604 56.604 57.113 -0.509 RESID 54 (F): CB 44.294 44.294 44.498 -0.204 RESID 54 (F): H 8.764 8.764 9.087 -0.323 RESID 55 (V): N 118.628 118.628 120.262 -1.634 RESID 55 (V): HA 4.212 4.212 4.573 -0.361 RESID 55 (V): C 172.807 172.807 173.765 -0.958 RESID 55 (V): CA 61.877 61.877 60.900 0.977 RESID 55 (V): CB 34.953 34.953 36.047 -1.094 RESID 55 (V): H 8.310 8.310 8.835 -0.525 RESID 56 (Q): N 128.402 128.402 122.805 5.597 RESID 56 (Q): HA 4.565 4.565 4.944 -0.379 RESID 56 (Q): C 173.894 173.894 174.117 -0.223 RESID 56 (Q): CA 54.213 54.213 53.895 0.318 RESID 56 (Q): CB 32.106 32.106 32.352 -0.246 RESID 56 (Q): H 9.253 9.253 8.770 0.483 RESID 57 (Y): N 127.617 127.617 123.654 3.963 RESID 57 (Y): HA 5.281 5.281 5.357 -0.076 RESID 57 (Y): C 175.610 175.610 176.962 -1.352 RESID 57 (Y): CA 58.691 58.691 56.186 2.505 RESID 57 (Y): CB 40.069 40.069 41.384 -1.315 RESID 57 (Y): H 8.919 8.919 9.086 -0.167 RESID 58 (V): N 116.705 116.705 119.385 -2.680 RESID 58 (V): HA 4.113 4.113 3.790 0.323 RESID 58 (V): C 175.860 175.860 175.440 0.420 RESID 58 (V): CA 64.029 64.029 65.282 -1.254 RESID 58 (V): CB 33.049 33.049 32.277 0.772 RESID 58 (V): H 9.458 9.458 8.737 0.721 RESID 59 (N): N 112.563 112.563 111.286 1.277 RESID 59 (N): HA 5.150 5.150 4.903 0.247 RESID 59 (N): C 174.483 174.483 175.384 -0.901 RESID 59 (N): CA 51.952 51.952 52.105 -0.153 RESID 59 (N): CB 42.177 42.177 40.596 1.581 RESID 59 (N): H 7.230 7.230 7.453 -0.223 RESID 60 (E): N 124.320 124.320 120.632 3.688 RESID 60 (E): HA 4.315 4.315 4.112 0.203 RESID 60 (E): C 178.202 178.202 177.722 0.480 RESID 60 (E): CA 58.781 58.781 59.444 -0.663 RESID 60 (E): CB 30.378 30.378 29.857 0.521 RESID 60 (E): H 8.807 8.807 8.897 -0.090 RESID 61 (R): N 118.347 118.347 118.981 -0.634 RESID 61 (R): HA 3.990 3.990 4.025 -0.035 RESID 61 (R): C 179.341 179.341 178.532 0.809 RESID 61 (R): CA 59.467 59.467 58.586 0.881 RESID 61 (R): CB 29.401 29.401 29.745 -0.344 RESID 61 (R): H 8.620 8.620 8.313 0.307 RESID 62 (N): N 118.085 118.085 117.134 0.951 RESID 62 (N): HA 4.277 4.277 4.308 -0.031 RESID 62 (N): C 174.852 174.852 176.438 -1.586 RESID 62 (N): CA 56.465 56.465 56.186 0.279 RESID 62 (N): CB 39.007 39.007 38.189 0.818 RESID 62 (N): H 7.781 7.781 7.960 -0.179 RESID 63 (A): N 119.580 119.580 122.945 -3.365 RESID 63 (A): HA 3.748 3.748 4.391 -0.643 RESID 63 (A): C 178.862 178.862 179.317 -0.455 RESID 63 (A): CA 54.961 54.961 54.684 0.277 RESID 63 (A): CB 18.541 18.541 18.750 -0.209 RESID 63 (A): H 6.775 6.775 7.278 -0.503 RESID 64 (R): N 114.991 114.991 118.416 -3.425 RESID 64 (R): HA 3.840 3.840 4.145 -0.305 RESID 64 (R): C 179.776 179.776 178.608 1.168 RESID 64 (R): CA 60.182 60.182 58.045 2.137 RESID 64 (R): CB 29.247 29.247 29.707 -0.460 RESID 64 (R): H 8.737 8.737 8.435 0.302 RESID 65 (A): N 123.698 123.698 121.344 2.354 RESID 65 (A): HA 4.127 4.127 4.310 -0.183 RESID 65 (A): C 179.561 179.561 178.582 0.979 RESID 65 (A): CA 54.948 54.948 54.474 0.475 RESID 65 (A): CB 17.891 17.891 18.339 -0.448 RESID 65 (A): H 7.820 7.820 7.553 0.267 RESID 66 (A): N 123.811 123.811 120.214 3.597 RESID 66 (A): HA 2.067 2.067 3.775 -1.708 RESID 66 (A): C 179.260 179.260 179.387 -0.127 RESID 66 (A): CA 54.309 54.309 54.613 -0.304 RESID 66 (A): CB 19.308 19.308 18.963 0.345 RESID 66 (A): H 7.538 7.538 7.351 0.187 RESID 67 (V): N 116.571 116.571 117.794 -1.223 RESID 67 (V): HA 3.355 3.355 3.723 -0.368 RESID 67 (V): C 177.744 177.744 177.759 -0.015 RESID 67 (V): CA 66.530 66.530 66.345 0.185 RESID 67 (V): CB 31.967 31.967 31.240 0.727 RESID 67 (V): H 7.612 7.612 8.295 -0.683 RESID 68 (A): N 118.239 118.239 120.225 -1.986 RESID 68 (A): HA 4.121 4.121 4.286 -0.165 RESID 68 (A): C 180.749 180.749 178.246 2.503 RESID 68 (A): CA 54.352 54.352 53.405 0.947 RESID 68 (A): CB 18.097 18.097 18.697 -0.600 RESID 68 (A): H 7.549 7.549 7.584 -0.035 RESID 69 (G): N 103.748 103.748 105.110 -1.362 RESID 69 (G): C 175.627 175.627 174.890 0.737 RESID 69 (G): CA 46.086 46.086 45.058 1.028 RESID 69 (G): H 8.135 8.135 7.312 0.823 RESID 70 (E): N 114.571 114.571 116.608 -2.037 RESID 70 (E): HA 4.632 4.632 4.338 0.294 RESID 70 (E): C 176.392 176.392 174.950 1.442 RESID 70 (E): CA 55.198 55.198 55.945 -0.747 RESID 70 (E): CB 31.372 31.372 32.012 -0.640 RESID 70 (E): H 7.653 7.653 7.613 0.040 RESID 71 (D): N 118.127 118.127 121.168 -3.041 RESID 71 (D): HA 4.285 4.285 4.360 -0.075 RESID 71 (D): C 178.699 178.699 177.023 1.676 RESID 71 (D): CA 57.542 57.542 55.945 1.597 RESID 71 (D): CB 41.370 41.370 40.187 1.183 RESID 71 (D): H 8.026 8.026 7.552 0.474 RESID 72 (G): N 114.353 114.353 113.701 0.652 RESID 72 (G): C 173.792 173.792 174.364 -0.572 RESID 72 (G): CA 45.759 45.759 45.132 0.627 RESID 72 (G): H 8.292 8.292 8.035 0.257 RESID 73 (R): N 121.996 121.996 118.783 3.213 RESID 73 (R): HA 4.186 4.186 4.427 -0.241 RESID 73 (R): C 175.188 175.188 174.733 0.455 RESID 73 (R): CA 56.476 56.476 54.930 1.546 RESID 73 (R): CB 31.319 31.319 31.216 0.103 RESID 73 (R): H 7.981 7.981 7.900 0.081 RESID 74 (M): N 125.120 125.120 120.607 4.513 RESID 74 (M): HA 4.795 4.795 4.675 0.120 RESID 74 (M): C 175.727 175.727 174.845 0.882 RESID 74 (M): CA 55.054 55.054 54.743 0.311 RESID 74 (M): CB 33.076 33.076 34.330 -1.254 RESID 74 (M): H 8.710 8.710 8.336 0.374 RESID 75 (I): N 127.530 127.530 125.742 1.788 RESID 75 (I): HA 4.387 4.387 4.426 -0.039 RESID 75 (I): C 175.277 175.277 175.614 -0.337 RESID 75 (I): CA 59.731 59.731 60.622 -0.891 RESID 75 (I): CB 40.407 40.407 41.412 -1.005 RESID 75 (I): H 8.583 8.583 8.777 -0.194 RESID 76 (A): N 132.166 132.166 130.077 2.089 RESID 76 (A): HA 4.032 4.032 3.991 0.041 RESID 76 (A): C 177.206 177.206 177.721 -0.515 RESID 76 (A): CA 52.872 52.872 53.251 -0.379 RESID 76 (A): CB 17.248 17.248 17.361 -0.113 RESID 76 (A): H 9.540 9.540 9.038 0.502 RESID 77 (G): N 101.685 101.685 102.828 -1.143 RESID 77 (G): C 174.206 174.206 173.902 0.304 RESID 77 (G): CA 45.767 45.767 44.878 0.889 RESID 77 (G): H 8.446 8.446 8.342 0.104 RESID 78 (Q): N 118.947 118.947 120.146 -1.199 RESID 78 (Q): HA 4.731 4.731 4.659 0.072 RESID 78 (Q): C 174.047 174.047 174.806 -0.759 RESID 78 (Q): CA 54.261 54.261 54.442 -0.181 RESID 78 (Q): CB 32.104 32.104 31.715 0.389 RESID 78 (Q): H 7.708 7.708 8.122 -0.414 RESID 79 (V): N 123.383 123.383 126.841 -3.458 RESID 79 (V): HA 4.014 4.014 4.475 -0.461 RESID 79 (V): C 176.348 176.348 176.347 0.001 RESID 79 (V): CA 62.668 62.668 63.567 -0.899 RESID 79 (V): CB 32.129 32.129 32.284 -0.155 RESID 79 (V): H 8.570 8.570 8.530 0.040 RESID 80 (L): N 128.544 128.544 126.204 2.340 RESID 80 (L): HA 4.308 4.308 4.685 -0.377 RESID 80 (L): C 176.522 176.522 176.222 0.300 RESID 80 (L): CA 55.901 55.901 53.382 2.519 RESID 80 (L): CB 42.899 42.899 43.884 -0.985 RESID 80 (L): H 9.002 9.002 8.439 0.563 RESID 81 (D): N 124.135 124.135 121.970 2.165 RESID 81 (D): HA 5.221 5.221 5.212 0.009 RESID 81 (D): C 174.660 174.660 174.645 0.015 RESID 81 (D): CA 52.987 52.987 52.929 0.058 RESID 81 (D): CB 42.767 42.767 42.340 0.427 RESID 81 (D): H 7.718 7.718 8.406 -0.688 RESID 82 (I): N 123.344 123.344 125.779 -2.435 RESID 82 (I): HA 5.397 5.397 4.996 0.401 RESID 82 (I): C 174.521 174.521 174.128 0.393 RESID 82 (I): CA 59.134 59.134 59.886 -0.752 RESID 82 (I): CB 40.967 40.967 41.081 -0.114 RESID 82 (I): H 9.071 9.071 9.070 0.001 RESID 83 (N): N 116.447 116.447 120.492 -4.045 RESID 83 (N): HA 4.842 4.842 4.994 -0.152 RESID 83 (N): C 174.566 174.566 173.409 1.157 RESID 83 (N): CA 53.128 53.128 51.901 1.227 RESID 83 (N): CB 43.074 43.074 41.084 1.990 RESID 83 (N): H 8.494 8.494 8.680 -0.186 RESID 84 (L): N 123.786 123.786 120.900 2.886 RESID 84 (L): HA 4.720 4.720 4.434 0.286 RESID 84 (L): C 180.969 180.969 178.580 2.389 RESID 84 (L): CA 56.357 56.357 56.454 -0.097 RESID 84 (L): CB 41.319 41.319 43.133 -1.814 RESID 84 (L): H 9.414 9.414 8.874 0.540 RESID 85 (A): N 127.577 127.577 129.483 -1.906 RESID 85 (A): HA 4.048 4.048 4.342 -0.294 RESID 85 (A): C 177.932 177.932 176.831 1.101 RESID 85 (A): CA 56.349 56.349 54.299 2.050 RESID 85 (A): CB 17.987 17.987 19.036 -1.049 RESID 85 (A): H 9.279 9.279 8.319 0.960 RESID 86 (A): N 116.071 116.071 117.555 -1.484 RESID 86 (A): HA 4.411 4.411 4.418 -0.008 RESID 86 (A): C 176.153 176.153 176.618 -0.465 RESID 86 (A): CA 51.729 51.729 51.999 -0.270 RESID 86 (A): CB 19.310 19.310 19.750 -0.440 RESID 86 (A): H 8.687 8.687 8.110 0.577 RESID 87 (E): N 118.959 118.959 119.878 -0.919 RESID 87 (E): HA 4.736 4.736 4.633 0.103 RESID 87 (E): C 171.677 171.677 173.818 -2.141 RESID 87 (E): CA 53.172 53.172 53.276 -0.104 RESID 87 (E): CB 29.973 29.973 30.193 -0.220 RESID 87 (E): H 7.901 7.901 7.814 0.087 RESID 88 (P): HA 4.343 4.343 4.446 -0.103 RESID 88 (P): C 177.303 177.303 176.745 0.558 RESID 88 (P): CA 62.918 62.918 63.147 -0.229 RESID 88 (P): CB 31.898 31.898 32.273 -0.375 RESID 89 (K): N 121.298 121.298 124.700 -3.402 RESID 89 (K): HA 4.227 4.227 4.247 -0.020 RESID 89 (K): C 177.690 177.690 176.118 1.572 RESID 89 (K): CA 56.802 56.802 57.219 -0.417 RESID 89 (K): CB 33.504 33.504 32.584 0.920 RESID 89 (K): H 7.973 7.973 8.887 -0.914 RESID 90 (V): N 120.788 120.788 112.369 8.419 RESID 90 (V): HA 3.929 3.929 4.310 -0.381 RESID 90 (V): C 176.170 176.170 176.069 0.101 RESID 90 (V): CA 63.217 63.217 62.706 0.511 RESID 90 (V): CB 32.346 32.346 32.889 -0.543 RESID 90 (V): H 8.216 8.216 8.084 0.132 RESID 91 (N): N 119.438 119.438 118.811 0.627 RESID 91 (N): HA 4.659 4.659 4.708 -0.049 RESID 91 (N): C 175.173 175.173 175.218 -0.045 RESID 91 (N): CA 53.037 53.037 53.975 -0.938 RESID 91 (N): CB 38.167 38.167 38.808 -0.641 RESID 91 (N): H 8.451 8.451 8.397 0.054 RESID 92 (R): N 120.958 120.958 121.777 -0.819 RESID 92 (R): HA 4.237 4.237 4.275 -0.038 RESID 92 (R): C 177.002 177.002 176.404 0.598 RESID 92 (R): CA 56.644 56.644 56.662 -0.018 RESID 92 (R): CB 30.526 30.526 29.375 1.151 RESID 92 (R): H 7.978 7.978 7.960 0.018 RESID 93 (G): N 110.275 110.275 112.434 -2.159 RESID 93 (G): C 174.246 174.246 173.998 0.248 RESID 93 (G): CA 45.384 45.384 44.822 0.562 RESID 93 (G): H 8.604 8.604 8.233 0.371 RESID 94 (K): N 120.750 120.750 118.498 2.252 RESID 94 (K): HA 4.297 4.297 4.741 -0.444 RESID 94 (K): C 176.525 176.525 175.178 1.347 RESID 94 (K): CA 56.044 56.044 55.840 0.204 RESID 94 (K): CB 33.025 33.025 33.907 -0.882 RESID 94 (K): H 8.113 8.113 8.571 -0.458 RESID 95 (A): N 124.912 124.912 122.007 2.905 RESID 95 (A): HA 4.299 4.299 4.732 -0.433 RESID 95 (A): C 178.325 178.325 176.863 1.462 RESID 95 (A): CA 52.752 52.752 51.513 1.239 RESID 95 (A): CB 19.140 19.140 20.892 -1.752 RESID 95 (A): H 8.367 8.367 7.637 0.730 RESID 96 (G): N 108.328 108.328 107.414 0.914 RESID 96 (G): C 174.096 174.096 174.089 0.007 RESID 96 (G): CA 45.241 45.241 45.672 -0.430 RESID 96 (G): H 8.390 8.390 8.658 -0.268 RESID 97 (V): N 119.774 119.774 117.996 1.778 RESID 97 (V): HA 4.077 4.077 4.225 -0.148 RESID 97 (V): C 176.156 176.156 175.450 0.706 RESID 97 (V): CA 62.299 62.299 61.268 1.031 RESID 97 (V): CB 32.854 32.854 33.961 -1.107 RESID 97 (V): H 7.925 7.925 7.350 0.575 RESID 98 (K): N 126.024 126.024 126.449 -0.425 RESID 98 (K): HA 4.326 4.326 4.530 -0.204 RESID 98 (K): C 176.427 176.427 175.736 0.691 RESID 98 (K): CA 56.101 56.101 55.841 0.260 RESID 98 (K): CB 33.061 33.061 33.051 0.010 RESID 98 (K): H 8.473 8.473 8.475 -0.002 RESID 99 (R): N 123.644 123.644 119.679 3.965 RESID 99 (R): HA 4.379 4.379 4.674 -0.295 RESID 99 (R): C 176.231 176.231 176.120 0.111 RESID 99 (R): CA 55.932 55.932 55.364 0.568 RESID 99 (R): CB 31.267 31.267 31.969 -0.702 RESID 99 (R): H 8.464 8.464 7.780 0.684 RESID 100 (S): N 117.863 117.863 117.084 0.779 RESID 100 (S): HA 4.449 4.449 4.380 0.069 RESID 100 (S): C 174.556 174.556 174.512 0.044 RESID 100 (S): CA 57.985 57.985 59.701 -1.716 RESID 100 (S): CB 64.167 64.167 63.355 0.812 RESID 100 (S): H 8.516 8.516 8.662 -0.146 RESID 101 (A): N 126.048 126.048 120.468 5.580 RESID 101 (A): HA 4.257 4.257 4.038 0.219 RESID 101 (A): C 178.047 178.047 176.581 1.466 RESID 101 (A): CA 53.348 53.348 53.334 0.014 RESID 101 (A): CB 18.945 18.945 17.430 1.516 RESID 101 (A): H 8.538 8.538 8.055 0.483 RESID 102 (A): N 121.566 121.566 118.684 2.882 RESID 102 (A): HA 4.225 4.225 4.588 -0.363 RESID 102 (A): C 178.254 178.254 178.379 -0.125 RESID 102 (A): CA 53.045 53.045 52.204 0.841 RESID 102 (A): CB 19.043 19.043 19.351 -0.308 RESID 102 (A): H 8.212 8.212 8.036 0.176 RESID 103 (E): N 118.735 118.735 120.040 -1.305 RESID 103 (E): HA 4.201 4.201 4.208 -0.007 RESID 103 (E): C 176.516 176.516 177.029 -0.513 RESID 103 (E): CA 56.656 56.656 58.056 -1.400 RESID 103 (E): CB 30.227 30.227 28.715 1.512 RESID 103 (E): H 8.071 8.071 9.007 -0.936 RESID 104 (M): N 120.106 120.106 116.287 3.819 RESID 104 (M): HA 4.326 4.326 4.363 -0.037 RESID 104 (M): C 175.862 175.862 175.222 0.640 RESID 104 (M): CA 55.939 55.939 55.403 0.536 RESID 104 (M): CB 32.999 32.999 33.221 -0.222 RESID 104 (M): H 8.073 8.073 8.045 0.028 RESID 105 (Y): N 120.285 120.285 116.467 3.818 RESID 105 (Y): HA 4.653 4.653 4.754 -0.101 RESID 105 (Y): C 175.319 175.319 175.878 -0.559 RESID 105 (Y): CA 57.595 57.595 57.892 -0.297 RESID 105 (Y): CB 38.939 38.939 40.152 -1.213 RESID 105 (Y): H 8.126 8.126 7.914 0.212 N HA C CA CB H RESID 4 (N): 1.062 0.373 1.866 -0.481 -0.270 0.121 RESID 5 (V): 2.275 -0.462 1.994 3.411 -2.635 0.821 RESID 6 (T): 3.146 0.272 0.951 -0.906 0.078 0.982 RESID 7 (N): 1.203 -0.105 3.043 -0.525 -0.486 -0.200 RESID 8 (K): -1.166 -0.402 4.808 2.656 -3.219 0.448 RESID 9 (T): -0.010 0.003 0.894 0.179 -0.141 0.166 RESID 10 (D): -2.638 0.092 -2.994 -0.768 -1.700 -0.086 RESID 11 (P): ----- -0.188 1.787 1.549 0.056 ----- RESID 12 (R): -0.330 -0.433 3.505 1.893 -2.131 -0.256 RESID 13 (S): 2.829 -0.268 2.860 -0.128 -1.446 -0.269 RESID 14 (M): 5.656 -0.409 3.480 1.006 -1.146 0.637 RESID 15 (N): -1.241 -0.289 -4.120 -0.507 -1.895 0.413 RESID 16 (S): -9.355 -0.035 -1.192 -2.798 0.211 -0.663 RESID 17 (R): 2.251 0.330 -0.237 -0.642 -1.133 -0.123 RESID 18 (V): -0.124 0.124 0.664 -1.003 -0.950 0.289 RESID 19 (F): -2.500 0.114 -1.764 1.773 -0.422 -0.113 RESID 20 (I): -1.032 -0.230 -1.376 -0.566 1.140 -0.532 RESID 21 (G): 1.746 ----- -0.166 0.599 ----- 0.529 RESID 22 (N): 0.440 0.008 0.290 -0.283 1.092 -1.298 RESID 23 (L): 0.028 -0.739 0.316 -0.743 0.103 -0.632 RESID 24 (N): 0.541 0.274 0.160 -3.745 -2.949 0.281 RESID 25 (T): 10.997 0.249 1.251 -0.749 0.239 0.070 RESID 26 (L): 2.845 -0.182 0.639 0.839 -1.114 0.011 RESID 27 (V): -1.548 -0.056 -0.576 0.261 1.968 -0.836 RESID 28 (V): 1.308 -0.319 -0.131 1.892 -1.014 0.703 RESID 29 (K): -0.093 -0.075 1.068 -1.111 -1.742 0.940 RESID 30 (K): 2.334 -0.403 1.040 2.670 0.950 0.197 RESID 31 (S): -2.489 -0.592 3.402 2.745 -2.078 0.526 RESID 32 (D): 0.508 -0.298 -0.095 1.285 -0.640 -0.964 RESID 33 (V): 0.180 -0.474 1.846 0.292 -0.409 -0.113 RESID 34 (E): 1.797 -0.462 2.798 2.836 0.965 -0.179 RESID 35 (A): 1.435 -0.434 3.132 2.780 -2.246 -0.172 RESID 36 (I): 0.307 -0.391 2.686 1.924 0.191 0.243 RESID 37 (F): -3.663 -0.637 2.054 3.127 -3.280 0.253 RESID 38 (S): 6.742 0.132 -0.048 1.296 -0.767 0.344 RESID 39 (K): 1.059 -0.136 0.871 0.937 -0.035 -0.891 RESID 40 (Y): -3.875 -0.287 0.197 0.376 -1.978 -0.517 RESID 41 (G): 1.680 ----- -1.241 -0.370 ----- 0.147 RESID 42 (K): -3.852 -0.213 0.544 0.624 0.029 -0.439 RESID 43 (I): -0.062 -0.430 0.326 -0.331 0.202 0.086 RESID 44 (V): 0.538 -0.136 1.715 0.642 -0.518 -0.033 RESID 45 (G): 1.679 ----- -0.819 -0.721 ----- 0.001 RESID 46 (C): 6.988 -0.475 -0.261 1.169 -3.539 -0.242 RESID 47 (S): 7.798 0.087 -0.228 -0.770 0.648 -0.354 RESID 48 (V): -0.739 -0.172 -0.225 0.954 -0.847 0.326 RESID 49 (H): 6.708 -0.343 0.037 0.393 -1.112 -0.365 RESID 50 (K): 2.101 0.481 -1.618 -0.418 -2.032 -0.262 RESID 51 (G): 3.205 ----- 1.062 -0.688 ----- 0.020 RESID 52 (F): -2.353 -0.381 -1.291 0.915 -0.419 -0.187 RESID 53 (A): 0.649 -0.068 -1.533 -0.794 2.297 0.338 RESID 54 (F): -3.890 -0.108 1.548 -0.509 -0.204 -0.323 RESID 55 (V): -1.634 -0.361 -0.958 0.977 -1.094 -0.525 RESID 56 (Q): 5.597 -0.379 -0.223 0.318 -0.246 0.483 RESID 57 (Y): 3.963 -0.076 -1.352 2.505 -1.315 -0.167 RESID 58 (V): -2.680 0.323 0.420 -1.254 0.772 0.721 RESID 59 (N): 1.277 0.247 -0.901 -0.153 1.581 -0.223 RESID 60 (E): 3.688 0.203 0.480 -0.663 0.521 -0.090 RESID 61 (R): -0.634 -0.035 0.809 0.881 -0.344 0.307 RESID 62 (N): 0.951 -0.031 -1.586 0.279 0.818 -0.179 RESID 63 (A): -3.365 -0.643 -0.455 0.277 -0.209 -0.503 RESID 64 (R): -3.425 -0.305 1.168 2.137 -0.460 0.302 RESID 65 (A): 2.354 -0.183 0.979 0.475 -0.448 0.267 RESID 66 (A): 3.597 -1.708 -0.127 -0.304 0.345 0.187 RESID 67 (V): -1.223 -0.368 -0.015 0.185 0.727 -0.683 RESID 68 (A): -1.986 -0.165 2.503 0.947 -0.600 -0.035 RESID 69 (G): -1.362 ----- 0.737 1.028 ----- 0.823 RESID 70 (E): -2.037 0.294 1.442 -0.747 -0.640 0.040 RESID 71 (D): -3.041 -0.075 1.676 1.597 1.183 0.474 RESID 72 (G): 0.652 ----- -0.572 0.627 ----- 0.257 RESID 73 (R): 3.213 -0.241 0.455 1.546 0.103 0.081 RESID 74 (M): 4.513 0.120 0.882 0.311 -1.254 0.374 RESID 75 (I): 1.788 -0.039 -0.337 -0.891 -1.005 -0.194 RESID 76 (A): 2.089 0.041 -0.515 -0.379 -0.113 0.502 RESID 77 (G): -1.143 ----- 0.304 0.889 ----- 0.104 RESID 78 (Q): -1.199 0.072 -0.759 -0.181 0.389 -0.414 RESID 79 (V): -3.458 -0.461 0.001 -0.899 -0.155 0.040 RESID 80 (L): 2.340 -0.377 0.300 2.519 -0.985 0.563 RESID 81 (D): 2.165 0.009 0.015 0.058 0.427 -0.688 RESID 82 (I): -2.435 0.401 0.393 -0.752 -0.114 0.001 RESID 83 (N): -4.045 -0.152 1.157 1.227 1.990 -0.186 RESID 84 (L): 2.886 0.286 2.389 -0.097 -1.814 0.540 RESID 85 (A): -1.906 -0.294 1.101 2.050 -1.049 0.960 RESID 86 (A): -1.484 -0.008 -0.465 -0.270 -0.440 0.577 RESID 87 (E): -0.919 0.103 -2.141 -0.104 -0.220 0.087 RESID 88 (P): ----- -0.103 0.558 -0.229 -0.375 ----- RESID 89 (K): -3.402 -0.020 1.572 -0.417 0.920 -0.914 RESID 90 (V): 8.419 -0.381 0.101 0.511 -0.543 0.132 RESID 91 (N): 0.627 -0.049 -0.045 -0.938 -0.641 0.054 RESID 92 (R): -0.819 -0.038 0.598 -0.018 1.151 0.018 RESID 93 (G): -2.159 ----- 0.248 0.562 ----- 0.371 RESID 94 (K): 2.252 -0.444 1.347 0.204 -0.882 -0.458 RESID 95 (A): 2.905 -0.433 1.462 1.239 -1.752 0.730 RESID 96 (G): 0.914 ----- 0.007 -0.430 ----- -0.268 RESID 97 (V): 1.778 -0.148 0.706 1.031 -1.107 0.575 RESID 98 (K): -0.425 -0.204 0.691 0.260 0.010 -0.002 RESID 99 (R): 3.965 -0.295 0.111 0.568 -0.702 0.684 RESID 100 (S): 0.779 0.069 0.044 -1.716 0.812 -0.146 RESID 101 (A): 5.580 0.219 1.466 0.014 1.516 0.483 RESID 102 (A): 2.882 -0.363 -0.125 0.841 -0.308 0.176 RESID 103 (E): -1.305 -0.007 -0.513 -1.400 1.512 -0.936 RESID 104 (M): 3.819 -0.037 0.640 0.536 -0.222 0.028 RESID 105 (Y): 3.818 -0.101 -0.559 -0.297 -1.213 0.212 DATA CS_STAT_INFO N RMS: 3.221 ppm Count: 100 Average Difference: -0.738 +/- 3.151 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 112 Average Difference: 0.109 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.488 ppm Count: 103 Average Difference: -0.447 +/- 1.426 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 103 Average Difference: -0.360 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 94 Average Difference: 0.425 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 100 Average Difference: -0.034 +/- 0.465 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.519 0.034 RESID 3 (S): C 173.408 173.408 175.179 -1.771 RESID 3 (S): CA 58.273 58.273 57.583 0.690 RESID 3 (S): CB 63.940 63.940 63.938 0.002 RESID 4 (N): N 120.235 120.235 119.195 1.040 RESID 4 (N): HA 5.217 5.217 4.894 0.323 RESID 4 (N): C 176.243 176.243 174.281 1.962 RESID 4 (N): CA 53.044 53.044 53.297 -0.253 RESID 4 (N): CB 38.732 38.732 38.953 -0.221 RESID 4 (N): H 8.774 8.774 8.617 0.157 RESID 5 (V): N 122.554 122.554 120.272 2.282 RESID 5 (V): HA 3.769 3.769 4.249 -0.480 RESID 5 (V): C 177.223 177.223 175.351 1.872 RESID 5 (V): CA 65.811 65.811 61.987 3.824 RESID 5 (V): CB 30.874 30.874 32.900 -2.026 RESID 5 (V): H 8.315 8.315 7.600 0.715 RESID 6 (T): N 118.503 118.503 114.828 3.675 RESID 6 (T): HA 4.678 4.678 4.426 0.252 RESID 6 (T): C 174.350 174.350 173.381 0.969 RESID 6 (T): CA 60.560 60.560 60.776 -0.216 RESID 6 (T): CB 69.833 69.833 70.150 -0.317 RESID 6 (T): H 9.394 9.394 8.332 1.062 RESID 7 (N): N 120.872 120.872 119.628 1.244 RESID 7 (N): HA 4.556 4.556 4.597 -0.041 RESID 7 (N): C 176.866 176.866 173.754 3.112 RESID 7 (N): CA 51.897 51.897 52.825 -0.928 RESID 7 (N): CB 38.082 38.082 38.731 -0.649 RESID 7 (N): H 7.976 7.976 8.112 -0.136 RESID 8 (K): N 121.728 121.728 123.497 -1.769 RESID 8 (K): HA 4.256 4.256 4.668 -0.412 RESID 8 (K): C 180.142 180.142 175.645 4.497 RESID 8 (K): CA 58.200 58.200 55.603 2.597 RESID 8 (K): CB 32.292 32.292 35.416 -3.124 RESID 8 (K): H 8.572 8.572 8.040 0.532 RESID 9 (T): N 110.858 110.858 112.067 -1.209 RESID 9 (T): HA 4.463 4.463 4.390 0.073 RESID 9 (T): C 174.485 174.485 173.824 0.661 RESID 9 (T): CA 61.246 61.246 61.177 0.069 RESID 9 (T): CB 69.039 69.039 69.040 -0.001 RESID 9 (T): H 8.691 8.691 8.611 0.080 RESID 10 (D): N 121.014 121.014 123.556 -2.542 RESID 10 (D): HA 4.825 4.825 4.740 0.085 RESID 10 (D): C 173.946 173.946 176.757 -2.811 RESID 10 (D): CA 52.564 52.564 53.374 -0.810 RESID 10 (D): CB 39.601 39.601 41.365 -1.764 RESID 10 (D): H 7.907 7.907 7.909 -0.002 RESID 11 (P): HA 4.155 4.155 4.381 -0.226 RESID 11 (P): C 178.421 178.421 176.560 1.861 RESID 11 (P): CA 66.241 66.241 64.629 1.612 RESID 11 (P): CB 32.198 32.198 32.103 0.095 RESID 12 (R): N 116.361 116.361 116.223 0.138 RESID 12 (R): HA 4.092 4.092 4.565 -0.473 RESID 12 (R): C 180.446 180.446 176.928 3.518 RESID 12 (R): CA 59.535 59.535 57.524 2.011 RESID 12 (R): CB 29.250 29.250 31.084 -1.834 RESID 12 (R): H 7.940 7.940 8.108 -0.168 RESID 13 (S): N 119.379 119.379 116.644 2.735 RESID 13 (S): HA 4.052 4.052 4.608 -0.556 RESID 13 (S): C 178.762 178.762 175.580 3.182 RESID 13 (S): CA 61.529 61.529 61.710 -0.181 RESID 13 (S): CB 61.778 61.778 63.568 -1.790 RESID 13 (S): H 8.143 8.143 8.221 -0.078 RESID 14 (M): N 120.327 120.327 116.645 3.682 RESID 14 (M): HA 4.097 4.097 4.428 -0.331 RESID 14 (M): C 178.576 178.576 175.533 3.043 RESID 14 (M): CA 58.293 58.293 57.529 0.764 RESID 14 (M): CB 31.813 31.813 33.208 -1.395 RESID 14 (M): H 8.238 8.238 7.915 0.323 RESID 15 (N): N 115.378 115.378 115.315 0.063 RESID 15 (N): HA 4.625 4.625 4.854 -0.229 RESID 15 (N): C 172.556 172.556 176.278 -3.722 RESID 15 (N): CA 54.029 54.029 54.398 -0.369 RESID 15 (N): CB 38.650 38.650 40.203 -1.553 RESID 15 (N): H 7.968 7.968 8.333 -0.365 RESID 16 (S): N 106.215 106.215 114.617 -8.402 RESID 16 (S): HA 4.495 4.495 4.565 -0.070 RESID 16 (S): C 172.121 172.121 173.747 -1.626 RESID 16 (S): CA 56.785 56.785 59.173 -2.388 RESID 16 (S): CB 63.428 63.428 63.710 -0.282 RESID 16 (S): H 7.253 7.253 7.877 -0.624 RESID 17 (R): N 123.348 123.348 121.769 1.579 RESID 17 (R): HA 5.592 5.592 5.258 0.334 RESID 17 (R): C 174.491 174.491 174.987 -0.496 RESID 17 (R): CA 54.379 54.379 55.217 -0.837 RESID 17 (R): CB 32.909 32.909 33.714 -0.805 RESID 17 (R): H 7.405 7.405 7.703 -0.298 RESID 18 (V): N 122.328 122.328 122.964 -0.636 RESID 18 (V): HA 4.709 4.709 4.528 0.181 RESID 18 (V): C 174.863 174.863 174.150 0.713 RESID 18 (V): CA 60.657 60.657 61.162 -0.505 RESID 18 (V): CB 34.302 34.302 34.637 -0.335 RESID 18 (V): H 9.260 9.260 9.033 0.227 RESID 19 (F): N 126.010 126.010 128.987 -2.977 RESID 19 (F): HA 4.466 4.466 4.335 0.131 RESID 19 (F): C 171.967 171.967 173.688 -1.721 RESID 19 (F): CA 57.109 57.109 55.655 1.454 RESID 19 (F): CB 41.023 41.023 41.213 -0.190 RESID 19 (F): H 9.159 9.159 9.205 -0.046 RESID 20 (I): N 126.422 126.422 127.441 -1.019 RESID 20 (I): HA 3.861 3.861 4.100 -0.239 RESID 20 (I): C 173.050 173.050 174.405 -1.355 RESID 20 (I): CA 59.348 59.348 59.916 -0.568 RESID 20 (I): CB 39.200 39.200 38.098 1.102 RESID 20 (I): H 7.716 7.716 8.214 -0.498 RESID 21 (G): N 113.182 113.182 111.617 1.565 RESID 21 (G): C 173.769 173.769 173.966 -0.197 RESID 21 (G): CA 43.860 43.860 43.297 0.563 RESID 21 (G): H 8.550 8.550 8.025 0.525 RESID 22 (N): N 116.072 116.072 115.619 0.453 RESID 22 (N): HA 4.347 4.347 4.340 0.007 RESID 22 (N): C 174.205 174.205 173.946 0.259 RESID 22 (N): CA 53.433 53.433 53.702 -0.269 RESID 22 (N): CB 38.826 38.826 37.747 1.079 RESID 22 (N): H 7.291 7.291 8.591 -1.300 RESID 23 (L): N 118.873 118.873 118.905 -0.032 RESID 23 (L): HA 3.928 3.928 4.643 -0.715 RESID 23 (L): C 176.551 176.551 176.339 0.212 RESID 23 (L): CA 52.665 52.665 53.530 -0.865 RESID 23 (L): CB 44.349 44.349 44.074 0.275 RESID 23 (L): H 7.279 7.279 7.813 -0.534 RESID 24 (N): N 124.260 124.260 124.266 -0.006 RESID 24 (N): HA 4.759 4.759 4.463 0.296 RESID 24 (N): C 175.831 175.831 175.925 -0.094 RESID 24 (N): CA 51.640 51.640 55.668 -4.028 RESID 24 (N): CB 35.555 35.555 38.331 -2.776 RESID 24 (N): H 9.075 9.075 8.806 0.269 RESID 25 (T): N 118.101 118.101 105.538 12.563 RESID 25 (T): HA 4.377 4.377 4.091 0.286 RESID 25 (T): C 175.286 175.286 174.098 1.188 RESID 25 (T): CA 63.324 63.324 63.839 -0.515 RESID 25 (T): CB 67.439 67.439 67.313 0.126 RESID 25 (T): H 8.226 8.226 7.983 0.243 RESID 26 (L): N 121.285 121.285 117.748 3.537 RESID 26 (L): HA 4.311 4.311 4.298 0.013 RESID 26 (L): C 178.244 178.244 177.208 1.036 RESID 26 (L): CA 57.314 57.314 56.507 0.807 RESID 26 (L): CB 41.328 41.328 42.121 -0.793 RESID 26 (L): H 7.670 7.670 7.614 0.056 RESID 27 (V): N 114.562 114.562 115.279 -0.717 RESID 27 (V): HA 4.047 4.047 4.211 -0.164 RESID 27 (V): C 175.200 175.200 175.483 -0.283 RESID 27 (V): CA 63.031 63.031 63.156 -0.125 RESID 27 (V): CB 35.182 35.182 32.833 2.349 RESID 27 (V): H 6.790 6.790 7.556 -0.766 RESID 28 (V): N 121.996 121.996 120.355 1.641 RESID 28 (V): HA 3.859 3.859 4.178 -0.319 RESID 28 (V): C 174.352 174.352 174.747 -0.395 RESID 28 (V): CA 63.192 63.192 61.981 1.211 RESID 28 (V): CB 31.941 31.941 32.617 -0.676 RESID 28 (V): H 8.276 8.276 7.844 0.432 RESID 29 (K): N 124.228 124.228 126.075 -1.847 RESID 29 (K): HA 4.602 4.602 4.711 -0.109 RESID 29 (K): C 177.959 177.959 177.094 0.865 RESID 29 (K): CA 53.646 53.646 54.439 -0.793 RESID 29 (K): CB 34.395 34.395 35.865 -1.470 RESID 29 (K): H 8.925 8.925 8.035 0.890 RESID 30 (K): N 123.350 123.350 121.315 2.035 RESID 30 (K): HA 3.654 3.654 4.088 -0.434 RESID 30 (K): C 177.639 177.639 176.519 1.120 RESID 30 (K): CA 61.400 61.400 58.566 2.834 RESID 30 (K): CB 32.649 32.649 31.543 1.106 RESID 30 (K): H 8.993 8.993 8.686 0.307 RESID 31 (S): N 111.465 111.465 113.694 -2.229 RESID 31 (S): HA 4.167 4.167 4.738 -0.571 RESID 31 (S): C 177.617 177.617 174.065 3.552 RESID 31 (S): CA 61.389 61.389 58.557 2.832 RESID 31 (S): CB 61.533 61.533 63.688 -2.155 RESID 31 (S): H 8.669 8.669 8.084 0.585 RESID 32 (D): N 122.187 122.187 121.828 0.359 RESID 32 (D): HA 4.520 4.520 4.818 -0.298 RESID 32 (D): C 178.194 178.194 178.312 -0.118 RESID 32 (D): CA 57.188 57.188 55.943 1.245 RESID 32 (D): CB 41.847 41.847 42.441 -0.594 RESID 32 (D): H 7.141 7.141 8.139 -0.998 RESID 33 (V): N 120.138 120.138 120.079 0.059 RESID 33 (V): HA 3.461 3.461 3.927 -0.466 RESID 33 (V): C 178.624 178.624 176.647 1.977 RESID 33 (V): CA 67.374 67.374 66.887 0.487 RESID 33 (V): CB 31.285 31.285 31.670 -0.385 RESID 33 (V): H 7.956 7.956 8.051 -0.095 RESID 34 (E): N 118.717 118.717 116.253 2.464 RESID 34 (E): HA 3.754 3.754 4.200 -0.446 RESID 34 (E): C 178.701 178.701 175.893 2.808 RESID 34 (E): CA 60.505 60.505 57.600 2.905 RESID 34 (E): CB 29.344 29.344 28.706 0.638 RESID 34 (E): H 8.637 8.637 8.731 -0.094 RESID 35 (A): N 121.541 121.541 119.931 1.610 RESID 35 (A): HA 4.149 4.149 4.675 -0.526 RESID 35 (A): C 180.483 180.483 177.028 3.455 RESID 35 (A): CA 55.516 55.516 52.434 3.082 RESID 35 (A): CB 18.048 18.048 20.692 -2.643 RESID 35 (A): H 7.823 7.823 7.813 0.010 RESID 36 (I): N 117.449 117.449 117.913 -0.464 RESID 36 (I): HA 3.663 3.663 4.079 -0.416 RESID 36 (I): C 178.665 178.665 176.251 2.414 RESID 36 (I): CA 64.811 64.811 62.620 2.191 RESID 36 (I): CB 39.790 39.790 39.600 0.190 RESID 36 (I): H 7.773 7.773 7.516 0.257 RESID 37 (F): N 113.524 113.524 117.231 -3.707 RESID 37 (F): HA 4.358 4.358 4.988 -0.630 RESID 37 (F): C 179.593 179.593 177.553 2.040 RESID 37 (F): CA 62.680 62.680 59.570 3.110 RESID 37 (F): CB 37.210 37.210 40.394 -3.184 RESID 37 (F): H 8.566 8.566 8.373 0.193 RESID 38 (S): N 122.025 122.025 114.879 7.146 RESID 38 (S): HA 4.821 4.821 4.677 0.144 RESID 38 (S): C 175.439 175.439 175.484 -0.045 RESID 38 (S): CA 61.519 61.519 60.271 1.248 RESID 38 (S): CB 62.765 62.765 63.518 -0.753 RESID 38 (S): H 8.834 8.834 8.562 0.272 RESID 39 (K): N 119.387 119.387 118.856 0.531 RESID 39 (K): HA 3.961 3.961 4.098 -0.137 RESID 39 (K): C 177.064 177.064 176.180 0.884 RESID 39 (K): CA 58.279 58.279 57.253 1.026 RESID 39 (K): CB 31.586 31.586 31.434 0.152 RESID 39 (K): H 7.054 7.054 7.950 -0.896 RESID 40 (Y): N 114.433 114.433 118.312 -3.879 RESID 40 (Y): HA 4.277 4.277 4.561 -0.284 RESID 40 (Y): C 174.842 174.842 174.641 0.201 RESID 40 (Y): CA 58.850 58.850 58.430 0.420 RESID 40 (Y): CB 38.427 38.427 40.325 -1.898 RESID 40 (Y): H 6.956 6.956 7.446 -0.490 RESID 41 (G): N 106.514 106.514 104.800 1.714 RESID 41 (G): C 170.573 170.573 171.826 -1.253 RESID 41 (G): CA 44.556 44.556 44.912 -0.356 RESID 41 (G): H 7.428 7.428 7.270 0.158 RESID 42 (K): N 117.788 117.788 121.742 -3.954 RESID 42 (K): HA 4.197 4.197 4.387 -0.190 RESID 42 (K): C 176.536 176.536 175.996 0.540 RESID 42 (K): CA 57.136 57.136 56.604 0.532 RESID 42 (K): CB 32.967 32.967 32.924 0.043 RESID 42 (K): H 8.034 8.034 8.475 -0.441 RESID 43 (I): N 127.104 127.104 127.273 -0.169 RESID 43 (I): HA 4.024 4.024 4.429 -0.405 RESID 43 (I): C 176.993 176.993 176.565 0.428 RESID 43 (I): CA 61.380 61.380 61.676 -0.296 RESID 43 (I): CB 38.913 38.913 38.548 0.365 RESID 43 (I): H 8.711 8.711 8.653 0.058 RESID 44 (V): N 121.993 121.993 119.512 2.481 RESID 44 (V): HA 4.364 4.364 4.504 -0.140 RESID 44 (V): C 176.853 176.853 175.191 1.662 RESID 44 (V): CA 61.858 61.858 61.310 0.548 RESID 44 (V): CB 32.552 32.552 32.782 -0.230 RESID 44 (V): H 8.711 8.711 8.685 0.026 RESID 45 (G): N 109.507 109.507 107.675 1.832 RESID 45 (G): C 171.266 171.266 171.654 -0.388 RESID 45 (G): CA 45.009 45.009 45.669 -0.660 RESID 45 (G): H 7.530 7.530 7.433 0.097 RESID 46 (C): N 124.546 124.546 121.290 3.256 RESID 46 (C): HA 5.031 5.031 5.493 -0.462 RESID 46 (C): C 172.073 172.073 172.396 -0.323 RESID 46 (C): CA 57.963 57.963 57.425 0.538 RESID 46 (C): CB 28.342 28.342 31.240 -2.898 RESID 46 (C): H 8.982 8.982 9.126 -0.144 RESID 47 (S): N 122.933 122.933 119.387 3.546 RESID 47 (S): HA 4.908 4.908 4.931 -0.023 RESID 47 (S): C 171.849 171.849 172.115 -0.266 RESID 47 (S): CA 56.585 56.585 57.039 -0.454 RESID 47 (S): CB 65.733 65.733 65.313 0.420 RESID 47 (S): H 8.569 8.569 8.991 -0.422 RESID 48 (V): N 121.588 121.588 122.902 -1.314 RESID 48 (V): HA 4.138 4.138 4.243 -0.105 RESID 48 (V): C 173.991 173.991 174.087 -0.096 RESID 48 (V): CA 62.310 62.310 61.289 1.021 RESID 48 (V): CB 33.924 33.924 34.669 -0.745 RESID 48 (V): H 8.565 8.565 8.173 0.392 RESID 49 (H): N 130.308 130.308 122.768 7.540 RESID 49 (H): HA 4.432 4.432 4.778 -0.346 RESID 49 (H): C 173.950 173.950 173.378 0.572 RESID 49 (H): CA 54.651 54.651 54.421 0.230 RESID 49 (H): CB 31.553 31.553 32.910 -1.357 RESID 49 (H): H 8.441 8.441 8.772 -0.331 RESID 50 (K): N 121.937 121.937 120.603 1.334 RESID 50 (K): HA 4.460 4.460 3.932 0.528 RESID 50 (K): C 175.528 175.528 177.407 -1.879 RESID 50 (K): CA 56.289 56.289 56.587 -0.298 RESID 50 (K): CB 30.478 30.478 32.195 -1.717 RESID 50 (K): H 7.926 7.926 8.129 -0.203 RESID 51 (G): N 114.868 114.868 113.480 1.388 RESID 51 (G): C 174.253 174.253 173.040 1.213 RESID 51 (G): CA 45.520 45.520 46.010 -0.490 RESID 51 (G): H 8.644 8.644 8.518 0.126 RESID 52 (F): N 112.790 112.790 115.116 -2.326 RESID 52 (F): HA 5.248 5.248 5.621 -0.373 RESID 52 (F): C 171.606 171.606 172.887 -1.281 RESID 52 (F): CA 55.230 55.230 54.210 1.020 RESID 52 (F): CB 41.045 41.045 41.441 -0.396 RESID 52 (F): H 7.005 7.005 7.196 -0.191 RESID 53 (A): N 119.858 119.858 119.332 0.526 RESID 53 (A): HA 4.835 4.835 4.774 0.061 RESID 53 (A): C 173.030 173.030 174.550 -1.520 RESID 53 (A): CA 50.346 50.346 51.082 -0.736 RESID 53 (A): CB 24.733 24.733 22.443 2.290 RESID 53 (A): H 8.724 8.724 8.355 0.369 RESID 54 (F): N 112.158 112.158 116.384 -4.226 RESID 54 (F): HA 5.580 5.580 5.662 -0.082 RESID 54 (F): C 175.765 175.765 174.111 1.654 RESID 54 (F): CA 56.604 56.604 56.996 -0.392 RESID 54 (F): CB 44.294 44.294 44.431 -0.137 RESID 54 (F): H 8.764 8.764 9.089 -0.325 RESID 55 (V): N 118.628 118.628 121.446 -2.818 RESID 55 (V): HA 4.212 4.212 4.521 -0.309 RESID 55 (V): C 172.807 172.807 173.692 -0.885 RESID 55 (V): CA 61.877 61.877 61.041 0.836 RESID 55 (V): CB 34.953 34.953 35.667 -0.714 RESID 55 (V): H 8.310 8.310 8.811 -0.501 RESID 56 (Q): N 128.402 128.402 124.401 4.001 RESID 56 (Q): HA 4.565 4.565 4.920 -0.355 RESID 56 (Q): C 173.894 173.894 174.294 -0.400 RESID 56 (Q): CA 54.213 54.213 53.810 0.403 RESID 56 (Q): CB 32.106 32.106 32.084 0.022 RESID 56 (Q): H 9.253 9.253 8.888 0.365 RESID 57 (Y): N 127.617 127.617 123.644 3.973 RESID 57 (Y): HA 5.281 5.281 5.372 -0.091 RESID 57 (Y): C 175.610 175.610 176.774 -1.164 RESID 57 (Y): CA 58.691 58.691 56.229 2.462 RESID 57 (Y): CB 40.069 40.069 41.289 -1.220 RESID 57 (Y): H 8.919 8.919 8.994 -0.075 RESID 58 (V): N 116.705 116.705 119.452 -2.747 RESID 58 (V): HA 4.113 4.113 3.786 0.327 RESID 58 (V): C 175.860 175.860 175.168 0.692 RESID 58 (V): CA 64.029 64.029 64.873 -0.844 RESID 58 (V): CB 33.049 33.049 32.266 0.783 RESID 58 (V): H 9.458 9.458 8.787 0.671 RESID 59 (N): N 112.563 112.563 113.028 -0.465 RESID 59 (N): HA 5.150 5.150 4.808 0.342 RESID 59 (N): C 174.483 174.483 175.240 -0.757 RESID 59 (N): CA 51.952 51.952 52.168 -0.216 RESID 59 (N): CB 42.177 42.177 40.306 1.871 RESID 59 (N): H 7.230 7.230 7.429 -0.199 RESID 60 (E): N 124.320 124.320 121.040 3.280 RESID 60 (E): HA 4.315 4.315 4.166 0.149 RESID 60 (E): C 178.202 178.202 177.855 0.347 RESID 60 (E): CA 58.781 58.781 59.499 -0.718 RESID 60 (E): CB 30.378 30.378 29.736 0.642 RESID 60 (E): H 8.807 8.807 8.935 -0.128 RESID 61 (R): N 118.347 118.347 119.025 -0.678 RESID 61 (R): HA 3.990 3.990 4.030 -0.040 RESID 61 (R): C 179.341 179.341 178.559 0.782 RESID 61 (R): CA 59.467 59.467 58.581 0.886 RESID 61 (R): CB 29.401 29.401 29.751 -0.350 RESID 61 (R): H 8.620 8.620 8.334 0.286 RESID 62 (N): N 118.085 118.085 117.155 0.930 RESID 62 (N): HA 4.277 4.277 4.313 -0.036 RESID 62 (N): C 174.852 174.852 176.477 -1.625 RESID 62 (N): CA 56.465 56.465 56.174 0.291 RESID 62 (N): CB 39.007 39.007 38.185 0.822 RESID 62 (N): H 7.781 7.781 7.962 -0.181 RESID 63 (A): N 119.580 119.580 122.672 -3.092 RESID 63 (A): HA 3.748 3.748 4.414 -0.666 RESID 63 (A): C 178.862 178.862 179.317 -0.455 RESID 63 (A): CA 54.961 54.961 54.666 0.295 RESID 63 (A): CB 18.541 18.541 18.762 -0.220 RESID 63 (A): H 6.775 6.775 7.228 -0.453 RESID 64 (R): N 114.991 114.991 117.389 -2.398 RESID 64 (R): HA 3.840 3.840 4.135 -0.295 RESID 64 (R): C 179.776 179.776 178.447 1.329 RESID 64 (R): CA 60.182 60.182 57.458 2.724 RESID 64 (R): CB 29.247 29.247 29.644 -0.397 RESID 64 (R): H 8.737 8.737 8.546 0.191 RESID 65 (A): N 123.698 123.698 121.498 2.200 RESID 65 (A): HA 4.127 4.127 4.305 -0.178 RESID 65 (A): C 179.561 179.561 178.532 1.029 RESID 65 (A): CA 54.948 54.948 54.480 0.468 RESID 65 (A): CB 17.891 17.891 18.342 -0.451 RESID 65 (A): H 7.820 7.820 7.560 0.260 RESID 66 (A): N 123.811 123.811 120.367 3.444 RESID 66 (A): HA 2.067 2.067 3.795 -1.728 RESID 66 (A): C 179.260 179.260 179.433 -0.173 RESID 66 (A): CA 54.309 54.309 54.557 -0.248 RESID 66 (A): CB 19.308 19.308 19.019 0.289 RESID 66 (A): H 7.538 7.538 7.387 0.151 RESID 67 (V): N 116.571 116.571 118.255 -1.684 RESID 67 (V): HA 3.355 3.355 3.690 -0.335 RESID 67 (V): C 177.744 177.744 177.542 0.202 RESID 67 (V): CA 66.530 66.530 66.788 -0.258 RESID 67 (V): CB 31.967 31.967 31.665 0.302 RESID 67 (V): H 7.612 7.612 8.267 -0.655 RESID 68 (A): N 118.239 118.239 120.348 -2.109 RESID 68 (A): HA 4.121 4.121 4.336 -0.215 RESID 68 (A): C 180.749 180.749 178.161 2.588 RESID 68 (A): CA 54.352 54.352 53.537 0.815 RESID 68 (A): CB 18.097 18.097 18.619 -0.522 RESID 68 (A): H 7.549 7.549 7.532 0.017 RESID 69 (G): N 103.748 103.748 105.087 -1.339 RESID 69 (G): C 175.627 175.627 174.828 0.799 RESID 69 (G): CA 46.086 46.086 45.004 1.082 RESID 69 (G): H 8.135 8.135 7.308 0.827 RESID 70 (E): N 114.571 114.571 116.544 -1.973 RESID 70 (E): HA 4.632 4.632 4.336 0.296 RESID 70 (E): C 176.392 176.392 174.929 1.463 RESID 70 (E): CA 55.198 55.198 55.958 -0.760 RESID 70 (E): CB 31.372 31.372 31.994 -0.622 RESID 70 (E): H 7.653 7.653 7.595 0.058 RESID 71 (D): N 118.127 118.127 121.240 -3.113 RESID 71 (D): HA 4.285 4.285 4.373 -0.088 RESID 71 (D): C 178.699 178.699 177.001 1.698 RESID 71 (D): CA 57.542 57.542 55.884 1.658 RESID 71 (D): CB 41.370 41.370 40.114 1.256 RESID 71 (D): H 8.026 8.026 7.563 0.463 RESID 72 (G): N 114.353 114.353 113.690 0.663 RESID 72 (G): C 173.792 173.792 174.345 -0.553 RESID 72 (G): CA 45.759 45.759 45.107 0.652 RESID 72 (G): H 8.292 8.292 8.029 0.263 RESID 73 (R): N 121.996 121.996 118.784 3.212 RESID 73 (R): HA 4.186 4.186 4.438 -0.252 RESID 73 (R): C 175.188 175.188 174.721 0.467 RESID 73 (R): CA 56.476 56.476 54.894 1.582 RESID 73 (R): CB 31.319 31.319 31.237 0.082 RESID 73 (R): H 7.981 7.981 7.928 0.053 RESID 74 (M): N 125.120 125.120 120.542 4.578 RESID 74 (M): HA 4.795 4.795 4.669 0.126 RESID 74 (M): C 175.727 175.727 174.826 0.901 RESID 74 (M): CA 55.054 55.054 54.724 0.330 RESID 74 (M): CB 33.076 33.076 34.362 -1.286 RESID 74 (M): H 8.710 8.710 8.340 0.370 RESID 75 (I): N 127.530 127.530 125.736 1.794 RESID 75 (I): HA 4.387 4.387 4.426 -0.039 RESID 75 (I): C 175.277 175.277 175.619 -0.342 RESID 75 (I): CA 59.731 59.731 60.597 -0.866 RESID 75 (I): CB 40.407 40.407 41.380 -0.973 RESID 75 (I): H 8.583 8.583 8.781 -0.198 RESID 76 (A): N 132.166 132.166 130.140 2.026 RESID 76 (A): HA 4.032 4.032 3.991 0.041 RESID 76 (A): C 177.206 177.206 177.711 -0.505 RESID 76 (A): CA 52.872 52.872 53.254 -0.382 RESID 76 (A): CB 17.248 17.248 17.354 -0.106 RESID 76 (A): H 9.540 9.540 9.043 0.497 RESID 77 (G): N 101.685 101.685 102.815 -1.130 RESID 77 (G): C 174.206 174.206 173.890 0.316 RESID 77 (G): CA 45.767 45.767 44.871 0.896 RESID 77 (G): H 8.446 8.446 8.339 0.107 RESID 78 (Q): N 118.947 118.947 120.170 -1.223 RESID 78 (Q): HA 4.731 4.731 4.657 0.074 RESID 78 (Q): C 174.047 174.047 174.822 -0.775 RESID 78 (Q): CA 54.261 54.261 54.430 -0.169 RESID 78 (Q): CB 32.104 32.104 31.666 0.438 RESID 78 (Q): H 7.708 7.708 8.121 -0.413 RESID 79 (V): N 123.383 123.383 126.996 -3.613 RESID 79 (V): HA 4.014 4.014 4.441 -0.427 RESID 79 (V): C 176.348 176.348 176.345 0.003 RESID 79 (V): CA 62.668 62.668 63.656 -0.988 RESID 79 (V): CB 32.129 32.129 32.273 -0.143 RESID 79 (V): H 8.570 8.570 8.538 0.032 RESID 80 (L): N 128.544 128.544 126.468 2.076 RESID 80 (L): HA 4.308 4.308 4.668 -0.360 RESID 80 (L): C 176.522 176.522 176.231 0.291 RESID 80 (L): CA 55.901 55.901 53.447 2.454 RESID 80 (L): CB 42.899 42.899 43.850 -0.951 RESID 80 (L): H 9.002 9.002 8.472 0.530 RESID 81 (D): N 124.135 124.135 121.936 2.199 RESID 81 (D): HA 5.221 5.221 5.248 -0.027 RESID 81 (D): C 174.660 174.660 174.700 -0.040 RESID 81 (D): CA 52.987 52.987 53.005 -0.018 RESID 81 (D): CB 42.767 42.767 42.462 0.305 RESID 81 (D): H 7.718 7.718 8.325 -0.607 RESID 82 (I): N 123.344 123.344 125.480 -2.136 RESID 82 (I): HA 5.397 5.397 4.920 0.477 RESID 82 (I): C 174.521 174.521 174.043 0.478 RESID 82 (I): CA 59.134 59.134 59.963 -0.829 RESID 82 (I): CB 40.967 40.967 41.066 -0.099 RESID 82 (I): H 9.071 9.071 8.951 0.120 RESID 83 (N): N 116.447 116.447 120.280 -3.833 RESID 83 (N): HA 4.842 4.842 5.006 -0.164 RESID 83 (N): C 174.566 174.566 173.481 1.085 RESID 83 (N): CA 53.128 53.128 51.895 1.233 RESID 83 (N): CB 43.074 43.074 41.219 1.855 RESID 83 (N): H 8.494 8.494 8.735 -0.241 RESID 84 (L): N 123.786 123.786 121.569 2.217 RESID 84 (L): HA 4.720 4.720 4.307 0.413 RESID 84 (L): C 180.969 180.969 178.409 2.560 RESID 84 (L): CA 56.357 56.357 55.883 0.474 RESID 84 (L): CB 41.319 41.319 42.116 -0.797 RESID 84 (L): H 9.414 9.414 8.913 0.501 RESID 85 (A): N 127.577 127.577 128.806 -1.229 RESID 85 (A): HA 4.048 4.048 4.268 -0.220 RESID 85 (A): C 177.932 177.932 176.637 1.295 RESID 85 (A): CA 56.349 56.349 54.410 1.939 RESID 85 (A): CB 17.987 17.987 19.017 -1.030 RESID 85 (A): H 9.279 9.279 8.308 0.971 RESID 86 (A): N 116.071 116.071 116.360 -0.289 RESID 86 (A): HA 4.411 4.411 4.412 -0.001 RESID 86 (A): C 176.153 176.153 176.490 -0.337 RESID 86 (A): CA 51.729 51.729 52.007 -0.278 RESID 86 (A): CB 19.310 19.310 19.750 -0.440 RESID 86 (A): H 8.687 8.687 8.026 0.661 RESID 87 (E): N 118.959 118.959 119.373 -0.414 RESID 87 (E): HA 4.736 4.736 4.734 0.002 RESID 87 (E): C 171.677 171.677 173.836 -2.159 RESID 87 (E): CA 53.172 53.172 53.262 -0.090 RESID 87 (E): CB 29.973 29.973 29.971 0.002 RESID 87 (E): H 7.901 7.901 8.035 -0.134 RESID 88 (P): HA 4.343 4.343 4.495 -0.152 RESID 88 (P): C 177.303 177.303 176.911 0.392 RESID 88 (P): CA 62.918 62.918 63.042 -0.124 RESID 88 (P): CB 31.898 31.898 32.312 -0.414 RESID 89 (K): N 121.298 121.298 124.242 -2.944 RESID 89 (K): HA 4.227 4.227 4.251 -0.024 RESID 89 (K): C 177.690 177.690 176.969 0.721 RESID 89 (K): CA 56.802 56.802 57.106 -0.304 RESID 89 (K): CB 33.504 33.504 32.328 1.176 RESID 89 (K): H 7.973 7.973 8.536 -0.563 RESID 90 (V): N 120.788 120.788 114.536 6.252 RESID 90 (V): HA 3.929 3.929 4.151 -0.222 RESID 90 (V): C 176.170 176.170 175.570 0.600 RESID 90 (V): CA 63.217 63.217 63.377 -0.160 RESID 90 (V): CB 32.346 32.346 33.345 -0.999 RESID 90 (V): H 8.216 8.216 8.249 -0.033 RESID 91 (N): N 119.438 119.438 118.254 1.184 RESID 91 (N): HA 4.659 4.659 4.606 0.053 RESID 91 (N): C 175.173 175.173 175.222 -0.049 RESID 91 (N): CA 53.037 53.037 53.788 -0.751 RESID 91 (N): CB 38.167 38.167 39.003 -0.836 RESID 91 (N): H 8.451 8.451 8.334 0.117 RESID 92 (R): N 120.958 120.958 121.669 -0.711 RESID 92 (R): HA 4.237 4.237 4.168 0.069 RESID 92 (R): C 177.002 177.002 176.154 0.848 RESID 92 (R): CA 56.644 56.644 57.311 -0.667 RESID 92 (R): CB 30.526 30.526 29.329 1.197 RESID 92 (R): H 7.978 7.978 7.866 0.112 RESID 93 (G): N 110.275 110.275 113.880 -3.605 RESID 93 (G): C 174.246 174.246 174.186 0.060 RESID 93 (G): CA 45.384 45.384 45.284 0.100 RESID 93 (G): H 8.604 8.604 8.219 0.385 RESID 94 (K): N 120.750 120.750 119.046 1.704 RESID 94 (K): HA 4.297 4.297 3.968 0.329 RESID 94 (K): C 176.525 176.525 174.873 1.652 RESID 94 (K): CA 56.044 56.044 57.693 -1.649 RESID 94 (K): CB 33.025 33.025 32.256 0.769 RESID 94 (K): H 8.113 8.113 8.734 -0.621 RESID 95 (A): N 124.912 124.912 118.248 6.664 RESID 95 (A): HA 4.299 4.299 4.585 -0.286 RESID 95 (A): C 178.325 178.325 175.846 2.479 RESID 95 (A): CA 52.752 52.752 51.539 1.213 RESID 95 (A): CB 19.140 19.140 21.415 -2.275 RESID 95 (A): H 8.367 8.367 7.534 0.833 RESID 96 (G): N 108.328 108.328 106.221 2.107 RESID 96 (G): C 174.096 174.096 174.822 -0.726 RESID 96 (G): CA 45.241 45.241 45.324 -0.083 RESID 96 (G): H 8.390 8.390 8.436 -0.046 RESID 97 (V): N 119.774 119.774 120.864 -1.090 RESID 97 (V): HA 4.077 4.077 4.117 -0.040 RESID 97 (V): C 176.156 176.156 175.618 0.538 RESID 97 (V): CA 62.299 62.299 62.383 -0.084 RESID 97 (V): CB 32.854 32.854 32.772 0.082 RESID 97 (V): H 7.925 7.925 7.471 0.454 RESID 98 (K): N 126.024 126.024 124.023 2.001 RESID 98 (K): HA 4.326 4.326 4.590 -0.264 RESID 98 (K): C 176.427 176.427 176.237 0.190 RESID 98 (K): CA 56.101 56.101 55.520 0.581 RESID 98 (K): CB 33.061 33.061 32.537 0.524 RESID 98 (K): H 8.473 8.473 8.437 0.036 RESID 99 (R): N 123.644 123.644 119.882 3.762 RESID 99 (R): HA 4.379 4.379 4.497 -0.118 RESID 99 (R): C 176.231 176.231 176.725 -0.494 RESID 99 (R): CA 55.932 55.932 55.335 0.597 RESID 99 (R): CB 31.267 31.267 31.775 -0.508 RESID 99 (R): H 8.464 8.464 7.612 0.852 RESID 100 (S): N 117.863 117.863 118.046 -0.183 RESID 100 (S): HA 4.449 4.449 4.319 0.130 RESID 100 (S): C 174.556 174.556 174.716 -0.160 RESID 100 (S): CA 57.985 57.985 59.264 -1.279 RESID 100 (S): CB 64.167 64.167 63.282 0.885 RESID 100 (S): H 8.516 8.516 8.534 -0.018 RESID 101 (A): N 126.048 126.048 121.168 4.880 RESID 101 (A): HA 4.257 4.257 4.021 0.236 RESID 101 (A): C 178.047 178.047 176.442 1.605 RESID 101 (A): CA 53.348 53.348 53.492 -0.144 RESID 101 (A): CB 18.945 18.945 18.113 0.832 RESID 101 (A): H 8.538 8.538 8.023 0.515 RESID 102 (A): N 121.566 121.566 119.323 2.243 RESID 102 (A): HA 4.225 4.225 4.452 -0.227 RESID 102 (A): C 178.254 178.254 178.117 0.137 RESID 102 (A): CA 53.045 53.045 51.988 1.057 RESID 102 (A): CB 19.043 19.043 19.554 -0.511 RESID 102 (A): H 8.212 8.212 8.051 0.161 RESID 103 (E): N 118.735 118.735 118.933 -0.198 RESID 103 (E): HA 4.201 4.201 4.136 0.065 RESID 103 (E): C 176.516 176.516 176.941 -0.425 RESID 103 (E): CA 56.656 56.656 58.194 -1.538 RESID 103 (E): CB 30.227 30.227 28.802 1.425 RESID 103 (E): H 8.071 8.071 8.784 -0.713 RESID 104 (M): N 120.106 120.106 111.988 8.118 RESID 104 (M): HA 4.326 4.326 4.612 -0.286 RESID 104 (M): C 175.862 175.862 175.008 0.854 RESID 104 (M): CA 55.939 55.939 54.944 0.995 RESID 104 (M): CB 32.999 32.999 33.676 -0.677 RESID 104 (M): H 8.073 8.073 7.559 0.514 RESID 105 (Y): N 120.285 120.285 119.125 1.160 RESID 105 (Y): HA 4.653 4.653 4.805 -0.152 RESID 105 (Y): C 175.319 175.319 176.820 -1.501 RESID 105 (Y): CA 57.595 57.595 56.836 0.759 RESID 105 (Y): CB 38.939 38.939 38.748 0.191 RESID 105 (Y): H 8.126 8.126 7.488 0.638 N HA C CA CB H RESID 4 (N): 1.040 0.323 1.962 -0.253 -0.221 0.157 RESID 5 (V): 2.282 -0.480 1.872 3.824 -2.026 0.715 RESID 6 (T): 3.675 0.252 0.969 -0.216 -0.317 1.062 RESID 7 (N): 1.244 -0.041 3.112 -0.928 -0.649 -0.136 RESID 8 (K): -1.769 -0.412 4.497 2.597 -3.124 0.532 RESID 9 (T): -1.209 0.073 0.661 0.069 -0.001 0.080 RESID 10 (D): -2.542 0.085 -2.811 -0.810 -1.764 -0.002 RESID 11 (P): ----- -0.226 1.861 1.612 0.095 ----- RESID 12 (R): 0.138 -0.473 3.518 2.011 -1.834 -0.168 RESID 13 (S): 2.735 -0.556 3.182 -0.181 -1.790 -0.078 RESID 14 (M): 3.682 -0.331 3.043 0.764 -1.395 0.323 RESID 15 (N): 0.063 -0.229 -3.722 -0.369 -1.553 -0.365 RESID 16 (S): -8.402 -0.070 -1.626 -2.388 -0.282 -0.624 RESID 17 (R): 1.579 0.334 -0.496 -0.837 -0.805 -0.298 RESID 18 (V): -0.636 0.181 0.713 -0.505 -0.335 0.227 RESID 19 (F): -2.977 0.131 -1.721 1.454 -0.190 -0.046 RESID 20 (I): -1.019 -0.239 -1.355 -0.568 1.102 -0.498 RESID 21 (G): 1.565 ----- -0.197 0.563 ----- 0.525 RESID 22 (N): 0.453 0.007 0.259 -0.269 1.079 -1.300 RESID 23 (L): -0.032 -0.715 0.212 -0.865 0.275 -0.534 RESID 24 (N): -0.006 0.296 -0.094 -4.028 -2.776 0.269 RESID 25 (T): 12.563 0.286 1.188 -0.515 0.126 0.243 RESID 26 (L): 3.537 0.013 1.036 0.807 -0.793 0.056 RESID 27 (V): -0.717 -0.164 -0.283 -0.125 2.349 -0.766 RESID 28 (V): 1.641 -0.319 -0.395 1.211 -0.676 0.432 RESID 29 (K): -1.847 -0.109 0.865 -0.793 -1.470 0.890 RESID 30 (K): 2.035 -0.434 1.120 2.834 1.106 0.307 RESID 31 (S): -2.229 -0.571 3.552 2.832 -2.155 0.585 RESID 32 (D): 0.359 -0.298 -0.118 1.245 -0.594 -0.998 RESID 33 (V): 0.059 -0.466 1.977 0.487 -0.385 -0.095 RESID 34 (E): 2.464 -0.446 2.808 2.905 0.638 -0.094 RESID 35 (A): 1.610 -0.526 3.455 3.082 -2.643 0.010 RESID 36 (I): -0.464 -0.416 2.414 2.191 0.190 0.257 RESID 37 (F): -3.707 -0.630 2.040 3.110 -3.184 0.193 RESID 38 (S): 7.146 0.144 -0.045 1.248 -0.753 0.272 RESID 39 (K): 0.531 -0.137 0.884 1.026 0.152 -0.896 RESID 40 (Y): -3.879 -0.284 0.201 0.420 -1.898 -0.490 RESID 41 (G): 1.714 ----- -1.253 -0.356 ----- 0.158 RESID 42 (K): -3.954 -0.190 0.540 0.532 0.043 -0.441 RESID 43 (I): -0.169 -0.405 0.428 -0.296 0.365 0.058 RESID 44 (V): 2.481 -0.140 1.662 0.548 -0.230 0.026 RESID 45 (G): 1.832 ----- -0.388 -0.660 ----- 0.097 RESID 46 (C): 3.256 -0.462 -0.323 0.538 -2.898 -0.144 RESID 47 (S): 3.546 -0.023 -0.266 -0.454 0.420 -0.422 RESID 48 (V): -1.314 -0.105 -0.096 1.021 -0.745 0.392 RESID 49 (H): 7.540 -0.346 0.572 0.230 -1.357 -0.331 RESID 50 (K): 1.334 0.528 -1.879 -0.298 -1.717 -0.203 RESID 51 (G): 1.388 ----- 1.213 -0.490 ----- 0.126 RESID 52 (F): -2.326 -0.373 -1.281 1.020 -0.396 -0.191 RESID 53 (A): 0.526 0.061 -1.520 -0.736 2.290 0.369 RESID 54 (F): -4.226 -0.082 1.654 -0.392 -0.137 -0.325 RESID 55 (V): -2.818 -0.309 -0.885 0.836 -0.714 -0.501 RESID 56 (Q): 4.001 -0.355 -0.400 0.403 0.022 0.365 RESID 57 (Y): 3.973 -0.091 -1.164 2.462 -1.220 -0.075 RESID 58 (V): -2.747 0.327 0.692 -0.844 0.783 0.671 RESID 59 (N): -0.465 0.342 -0.757 -0.216 1.871 -0.199 RESID 60 (E): 3.280 0.149 0.347 -0.718 0.642 -0.128 RESID 61 (R): -0.678 -0.040 0.782 0.886 -0.350 0.286 RESID 62 (N): 0.930 -0.036 -1.625 0.291 0.822 -0.181 RESID 63 (A): -3.092 -0.666 -0.455 0.295 -0.220 -0.453 RESID 64 (R): -2.398 -0.295 1.329 2.724 -0.397 0.191 RESID 65 (A): 2.200 -0.178 1.029 0.468 -0.451 0.260 RESID 66 (A): 3.444 -1.728 -0.173 -0.248 0.289 0.151 RESID 67 (V): -1.684 -0.335 0.202 -0.258 0.302 -0.655 RESID 68 (A): -2.109 -0.215 2.588 0.815 -0.522 0.017 RESID 69 (G): -1.339 ----- 0.799 1.082 ----- 0.827 RESID 70 (E): -1.973 0.296 1.463 -0.760 -0.622 0.058 RESID 71 (D): -3.113 -0.088 1.698 1.658 1.256 0.463 RESID 72 (G): 0.663 ----- -0.553 0.652 ----- 0.263 RESID 73 (R): 3.212 -0.252 0.467 1.582 0.082 0.053 RESID 74 (M): 4.578 0.126 0.901 0.330 -1.286 0.370 RESID 75 (I): 1.794 -0.039 -0.342 -0.866 -0.973 -0.198 RESID 76 (A): 2.026 0.041 -0.505 -0.382 -0.106 0.497 RESID 77 (G): -1.130 ----- 0.316 0.896 ----- 0.107 RESID 78 (Q): -1.223 0.074 -0.775 -0.169 0.438 -0.413 RESID 79 (V): -3.613 -0.427 0.003 -0.988 -0.143 0.032 RESID 80 (L): 2.076 -0.360 0.291 2.454 -0.951 0.530 RESID 81 (D): 2.199 -0.027 -0.040 -0.018 0.305 -0.607 RESID 82 (I): -2.136 0.477 0.478 -0.829 -0.099 0.120 RESID 83 (N): -3.833 -0.164 1.085 1.233 1.855 -0.241 RESID 84 (L): 2.217 0.413 2.560 0.474 -0.797 0.501 RESID 85 (A): -1.229 -0.220 1.295 1.939 -1.030 0.971 RESID 86 (A): -0.289 -0.001 -0.337 -0.278 -0.440 0.661 RESID 87 (E): -0.414 0.002 -2.159 -0.090 0.002 -0.134 RESID 88 (P): ----- -0.152 0.392 -0.124 -0.414 ----- RESID 89 (K): -2.944 -0.024 0.721 -0.304 1.176 -0.563 RESID 90 (V): 6.252 -0.222 0.600 -0.160 -0.999 -0.033 RESID 91 (N): 1.184 0.053 -0.049 -0.751 -0.836 0.117 RESID 92 (R): -0.711 0.069 0.848 -0.667 1.197 0.112 RESID 93 (G): -3.605 ----- 0.060 0.100 ----- 0.385 RESID 94 (K): 1.704 0.329 1.652 -1.649 0.769 -0.621 RESID 95 (A): 6.664 -0.286 2.479 1.213 -2.275 0.833 RESID 96 (G): 2.107 ----- -0.726 -0.083 ----- -0.046 RESID 97 (V): -1.090 -0.040 0.538 -0.084 0.082 0.454 RESID 98 (K): 2.001 -0.264 0.190 0.581 0.524 0.036 RESID 99 (R): 3.762 -0.118 -0.494 0.597 -0.508 0.852 RESID 100 (S): -0.183 0.130 -0.160 -1.279 0.885 -0.018 RESID 101 (A): 4.880 0.236 1.605 -0.144 0.832 0.515 RESID 102 (A): 2.243 -0.227 0.137 1.057 -0.511 0.161 RESID 103 (E): -0.198 0.065 -0.425 -1.538 1.425 -0.713 RESID 104 (M): 8.118 -0.286 0.854 0.995 -0.677 0.514 RESID 105 (Y): 1.160 -0.152 -1.501 0.759 0.191 0.638 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 100 Average Difference: -0.622 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 112 Average Difference: 0.087 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.503 ppm Count: 103 Average Difference: -0.453 +/- 1.440 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 103 Average Difference: -0.358 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 94 Average Difference: 0.337 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 100 Average Difference: -0.051 +/- 0.451 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.524 0.029 RESID 3 (S): C 173.408 173.408 175.780 -2.372 RESID 3 (S): CA 58.273 58.273 56.346 1.927 RESID 3 (S): CB 63.940 63.940 64.662 -0.722 RESID 4 (N): N 120.235 120.235 120.455 -0.220 RESID 4 (N): HA 5.217 5.217 4.924 0.293 RESID 4 (N): C 176.243 176.243 174.816 1.427 RESID 4 (N): CA 53.044 53.044 53.283 -0.239 RESID 4 (N): CB 38.732 38.732 38.729 0.003 RESID 4 (N): H 8.774 8.774 8.637 0.137 RESID 5 (V): N 122.554 122.554 121.855 0.699 RESID 5 (V): HA 3.769 3.769 4.202 -0.433 RESID 5 (V): C 177.223 177.223 175.451 1.772 RESID 5 (V): CA 65.811 65.811 62.454 3.357 RESID 5 (V): CB 30.874 30.874 33.160 -2.286 RESID 5 (V): H 8.315 8.315 7.368 0.947 RESID 6 (T): N 118.503 118.503 115.327 3.176 RESID 6 (T): HA 4.678 4.678 4.412 0.266 RESID 6 (T): C 174.350 174.350 173.288 1.062 RESID 6 (T): CA 60.560 60.560 61.362 -0.802 RESID 6 (T): CB 69.833 69.833 69.948 -0.115 RESID 6 (T): H 9.394 9.394 8.356 1.038 RESID 7 (N): N 120.872 120.872 120.120 0.752 RESID 7 (N): HA 4.556 4.556 4.618 -0.062 RESID 7 (N): C 176.866 176.866 173.868 2.998 RESID 7 (N): CA 51.897 51.897 52.966 -1.069 RESID 7 (N): CB 38.082 38.082 38.572 -0.490 RESID 7 (N): H 7.976 7.976 7.976 -0.000 RESID 8 (K): N 121.728 121.728 123.687 -1.959 RESID 8 (K): HA 4.256 4.256 4.675 -0.419 RESID 8 (K): C 180.142 180.142 175.563 4.579 RESID 8 (K): CA 58.200 58.200 55.526 2.674 RESID 8 (K): CB 32.292 32.292 35.438 -3.146 RESID 8 (K): H 8.572 8.572 7.831 0.741 RESID 9 (T): N 110.858 110.858 111.820 -0.962 RESID 9 (T): HA 4.463 4.463 4.409 0.054 RESID 9 (T): C 174.485 174.485 173.752 0.733 RESID 9 (T): CA 61.246 61.246 61.073 0.173 RESID 9 (T): CB 69.039 69.039 69.111 -0.072 RESID 9 (T): H 8.691 8.691 8.604 0.087 RESID 10 (D): N 121.014 121.014 123.642 -2.628 RESID 10 (D): HA 4.825 4.825 4.733 0.092 RESID 10 (D): C 173.946 173.946 176.800 -2.854 RESID 10 (D): CA 52.564 52.564 53.399 -0.835 RESID 10 (D): CB 39.601 39.601 41.300 -1.699 RESID 10 (D): H 7.907 7.907 7.917 -0.010 RESID 11 (P): HA 4.155 4.155 4.346 -0.191 RESID 11 (P): C 178.421 178.421 176.615 1.806 RESID 11 (P): CA 66.241 66.241 64.685 1.556 RESID 11 (P): CB 32.198 32.198 32.113 0.085 RESID 12 (R): N 116.361 116.361 116.577 -0.216 RESID 12 (R): HA 4.092 4.092 4.545 -0.453 RESID 12 (R): C 180.446 180.446 177.019 3.427 RESID 12 (R): CA 59.535 59.535 57.453 2.082 RESID 12 (R): CB 29.250 29.250 31.471 -2.221 RESID 12 (R): H 7.940 7.940 8.192 -0.252 RESID 13 (S): N 119.379 119.379 116.374 3.005 RESID 13 (S): HA 4.052 4.052 4.506 -0.454 RESID 13 (S): C 178.762 178.762 175.480 3.282 RESID 13 (S): CA 61.529 61.529 60.932 0.597 RESID 13 (S): CB 61.778 61.778 63.642 -1.865 RESID 13 (S): H 8.143 8.143 8.174 -0.031 RESID 14 (M): N 120.327 120.327 114.953 5.374 RESID 14 (M): HA 4.097 4.097 4.472 -0.375 RESID 14 (M): C 178.576 178.576 174.982 3.594 RESID 14 (M): CA 58.293 58.293 56.944 1.349 RESID 14 (M): CB 31.813 31.813 32.918 -1.105 RESID 14 (M): H 8.238 8.238 7.727 0.511 RESID 15 (N): N 115.378 115.378 116.368 -0.990 RESID 15 (N): HA 4.625 4.625 4.923 -0.298 RESID 15 (N): C 172.556 172.556 176.873 -4.317 RESID 15 (N): CA 54.029 54.029 54.133 -0.104 RESID 15 (N): CB 38.650 38.650 41.211 -2.561 RESID 15 (N): H 7.968 7.968 7.504 0.464 RESID 16 (S): N 106.215 106.215 115.609 -9.394 RESID 16 (S): HA 4.495 4.495 4.521 -0.026 RESID 16 (S): C 172.121 172.121 173.988 -1.867 RESID 16 (S): CA 56.785 56.785 59.352 -2.567 RESID 16 (S): CB 63.428 63.428 63.739 -0.311 RESID 16 (S): H 7.253 7.253 7.983 -0.730 RESID 17 (R): N 123.348 123.348 122.554 0.794 RESID 17 (R): HA 5.592 5.592 5.229 0.363 RESID 17 (R): C 174.491 174.491 174.832 -0.341 RESID 17 (R): CA 54.379 54.379 55.826 -1.447 RESID 17 (R): CB 32.909 32.909 33.066 -0.157 RESID 17 (R): H 7.405 7.405 7.634 -0.229 RESID 18 (V): N 122.328 122.328 123.592 -1.264 RESID 18 (V): HA 4.709 4.709 4.611 0.098 RESID 18 (V): C 174.863 174.863 174.305 0.558 RESID 18 (V): CA 60.657 60.657 61.652 -0.995 RESID 18 (V): CB 34.302 34.302 34.887 -0.585 RESID 18 (V): H 9.260 9.260 9.066 0.194 RESID 19 (F): N 126.010 126.010 128.831 -2.821 RESID 19 (F): HA 4.466 4.466 4.328 0.138 RESID 19 (F): C 171.967 171.967 173.701 -1.734 RESID 19 (F): CA 57.109 57.109 55.238 1.871 RESID 19 (F): CB 41.023 41.023 41.354 -0.331 RESID 19 (F): H 9.159 9.159 9.254 -0.095 RESID 20 (I): N 126.422 126.422 127.498 -1.076 RESID 20 (I): HA 3.861 3.861 4.102 -0.241 RESID 20 (I): C 173.050 173.050 174.492 -1.442 RESID 20 (I): CA 59.348 59.348 59.940 -0.592 RESID 20 (I): CB 39.200 39.200 38.009 1.191 RESID 20 (I): H 7.716 7.716 8.392 -0.676 RESID 21 (G): N 113.182 113.182 111.625 1.557 RESID 21 (G): C 173.769 173.769 173.877 -0.108 RESID 21 (G): CA 43.860 43.860 43.153 0.707 RESID 21 (G): H 8.550 8.550 7.951 0.599 RESID 22 (N): N 116.072 116.072 115.485 0.587 RESID 22 (N): HA 4.347 4.347 4.346 0.001 RESID 22 (N): C 174.205 174.205 173.895 0.310 RESID 22 (N): CA 53.433 53.433 53.716 -0.283 RESID 22 (N): CB 38.826 38.826 37.720 1.106 RESID 22 (N): H 7.291 7.291 8.632 -1.341 RESID 23 (L): N 118.873 118.873 118.835 0.038 RESID 23 (L): HA 3.928 3.928 4.676 -0.748 RESID 23 (L): C 176.551 176.551 176.208 0.343 RESID 23 (L): CA 52.665 52.665 53.405 -0.740 RESID 23 (L): CB 44.349 44.349 44.329 0.020 RESID 23 (L): H 7.279 7.279 7.928 -0.649 RESID 24 (N): N 124.260 124.260 123.474 0.786 RESID 24 (N): HA 4.759 4.759 4.473 0.286 RESID 24 (N): C 175.831 175.831 175.726 0.105 RESID 24 (N): CA 51.640 51.640 55.525 -3.885 RESID 24 (N): CB 35.555 35.555 38.481 -2.926 RESID 24 (N): H 9.075 9.075 8.804 0.271 RESID 25 (T): N 118.101 118.101 106.956 11.145 RESID 25 (T): HA 4.377 4.377 4.097 0.280 RESID 25 (T): C 175.286 175.286 174.265 1.021 RESID 25 (T): CA 63.324 63.324 63.831 -0.507 RESID 25 (T): CB 67.439 67.439 67.314 0.126 RESID 25 (T): H 8.226 8.226 8.064 0.162 RESID 26 (L): N 121.285 121.285 118.436 2.849 RESID 26 (L): HA 4.311 4.311 4.326 -0.015 RESID 26 (L): C 178.244 178.244 177.510 0.734 RESID 26 (L): CA 57.314 57.314 56.205 1.109 RESID 26 (L): CB 41.328 41.328 42.133 -0.805 RESID 26 (L): H 7.670 7.670 7.618 0.052 RESID 27 (V): N 114.562 114.562 115.765 -1.203 RESID 27 (V): HA 4.047 4.047 4.138 -0.091 RESID 27 (V): C 175.200 175.200 175.898 -0.698 RESID 27 (V): CA 63.031 63.031 62.904 0.126 RESID 27 (V): CB 35.182 35.182 33.029 2.153 RESID 27 (V): H 6.790 6.790 7.489 -0.699 RESID 28 (V): N 121.996 121.996 119.731 2.265 RESID 28 (V): HA 3.859 3.859 4.130 -0.271 RESID 28 (V): C 174.352 174.352 174.601 -0.249 RESID 28 (V): CA 63.192 63.192 61.830 1.362 RESID 28 (V): CB 31.941 31.941 32.717 -0.776 RESID 28 (V): H 8.276 8.276 7.746 0.530 RESID 29 (K): N 124.228 124.228 123.810 0.418 RESID 29 (K): HA 4.602 4.602 4.676 -0.074 RESID 29 (K): C 177.959 177.959 176.801 1.158 RESID 29 (K): CA 53.646 53.646 54.756 -1.110 RESID 29 (K): CB 34.395 34.395 35.887 -1.492 RESID 29 (K): H 8.925 8.925 7.931 0.994 RESID 30 (K): N 123.350 123.350 120.792 2.558 RESID 30 (K): HA 3.654 3.654 3.983 -0.329 RESID 30 (K): C 177.639 177.639 176.730 0.909 RESID 30 (K): CA 61.400 61.400 59.071 2.329 RESID 30 (K): CB 32.649 32.649 31.841 0.808 RESID 30 (K): H 8.993 8.993 8.762 0.231 RESID 31 (S): N 111.465 111.465 113.318 -1.853 RESID 31 (S): HA 4.167 4.167 4.727 -0.560 RESID 31 (S): C 177.617 177.617 174.356 3.261 RESID 31 (S): CA 61.389 61.389 59.584 1.805 RESID 31 (S): CB 61.533 61.533 63.217 -1.684 RESID 31 (S): H 8.669 8.669 8.123 0.546 RESID 32 (D): N 122.187 122.187 121.660 0.527 RESID 32 (D): HA 4.520 4.520 4.812 -0.292 RESID 32 (D): C 178.194 178.194 178.547 -0.353 RESID 32 (D): CA 57.188 57.188 55.849 1.339 RESID 32 (D): CB 41.847 41.847 42.645 -0.798 RESID 32 (D): H 7.141 7.141 8.048 -0.907 RESID 33 (V): N 120.138 120.138 120.337 -0.199 RESID 33 (V): HA 3.461 3.461 3.943 -0.482 RESID 33 (V): C 178.624 178.624 176.657 1.967 RESID 33 (V): CA 67.374 67.374 66.891 0.483 RESID 33 (V): CB 31.285 31.285 31.704 -0.419 RESID 33 (V): H 7.956 7.956 8.210 -0.254 RESID 34 (E): N 118.717 118.717 116.469 2.248 RESID 34 (E): HA 3.754 3.754 4.219 -0.465 RESID 34 (E): C 178.701 178.701 176.006 2.695 RESID 34 (E): CA 60.505 60.505 57.574 2.932 RESID 34 (E): CB 29.344 29.344 28.825 0.519 RESID 34 (E): H 8.637 8.637 8.566 0.071 RESID 35 (A): N 121.541 121.541 120.067 1.474 RESID 35 (A): HA 4.149 4.149 4.584 -0.435 RESID 35 (A): C 180.483 180.483 177.303 3.180 RESID 35 (A): CA 55.516 55.516 52.702 2.814 RESID 35 (A): CB 18.048 18.048 20.302 -2.255 RESID 35 (A): H 7.823 7.823 7.988 -0.165 RESID 36 (I): N 117.449 117.449 117.167 0.282 RESID 36 (I): HA 3.663 3.663 4.060 -0.397 RESID 36 (I): C 178.665 178.665 175.934 2.731 RESID 36 (I): CA 64.811 64.811 62.811 2.000 RESID 36 (I): CB 39.790 39.790 39.627 0.163 RESID 36 (I): H 7.773 7.773 7.540 0.233 RESID 37 (F): N 113.524 113.524 117.201 -3.677 RESID 37 (F): HA 4.358 4.358 5.003 -0.645 RESID 37 (F): C 179.593 179.593 177.511 2.082 RESID 37 (F): CA 62.680 62.680 59.519 3.161 RESID 37 (F): CB 37.210 37.210 40.551 -3.341 RESID 37 (F): H 8.566 8.566 8.314 0.252 RESID 38 (S): N 122.025 122.025 115.267 6.758 RESID 38 (S): HA 4.821 4.821 4.695 0.126 RESID 38 (S): C 175.439 175.439 175.487 -0.048 RESID 38 (S): CA 61.519 61.519 60.172 1.347 RESID 38 (S): CB 62.765 62.765 63.546 -0.781 RESID 38 (S): H 8.834 8.834 8.499 0.335 RESID 39 (K): N 119.387 119.387 118.318 1.069 RESID 39 (K): HA 3.961 3.961 4.095 -0.134 RESID 39 (K): C 177.064 177.064 176.168 0.896 RESID 39 (K): CA 58.279 58.279 57.323 0.956 RESID 39 (K): CB 31.586 31.586 31.614 -0.028 RESID 39 (K): H 7.054 7.054 7.947 -0.893 RESID 40 (Y): N 114.433 114.433 118.258 -3.825 RESID 40 (Y): HA 4.277 4.277 4.565 -0.288 RESID 40 (Y): C 174.842 174.842 174.624 0.218 RESID 40 (Y): CA 58.850 58.850 58.423 0.426 RESID 40 (Y): CB 38.427 38.427 40.401 -1.974 RESID 40 (Y): H 6.956 6.956 7.436 -0.480 RESID 41 (G): N 106.514 106.514 104.812 1.702 RESID 41 (G): C 170.573 170.573 171.799 -1.226 RESID 41 (G): CA 44.556 44.556 44.925 -0.369 RESID 41 (G): H 7.428 7.428 7.361 0.067 RESID 42 (K): N 117.788 117.788 121.569 -3.781 RESID 42 (K): HA 4.197 4.197 4.413 -0.216 RESID 42 (K): C 176.536 176.536 175.981 0.555 RESID 42 (K): CA 57.136 57.136 56.498 0.638 RESID 42 (K): CB 32.967 32.967 32.968 -0.001 RESID 42 (K): H 8.034 8.034 8.468 -0.434 RESID 43 (I): N 127.104 127.104 127.160 -0.056 RESID 43 (I): HA 4.024 4.024 4.467 -0.443 RESID 43 (I): C 176.993 176.993 176.607 0.386 RESID 43 (I): CA 61.380 61.380 61.730 -0.350 RESID 43 (I): CB 38.913 38.913 38.708 0.205 RESID 43 (I): H 8.711 8.711 8.650 0.061 RESID 44 (V): N 121.993 121.993 120.923 1.070 RESID 44 (V): HA 4.364 4.364 4.511 -0.147 RESID 44 (V): C 176.853 176.853 175.347 1.506 RESID 44 (V): CA 61.858 61.858 60.879 0.980 RESID 44 (V): CB 32.552 32.552 33.339 -0.787 RESID 44 (V): H 8.711 8.711 8.798 -0.087 RESID 45 (G): N 109.507 109.507 107.587 1.920 RESID 45 (G): C 171.266 171.266 172.101 -0.835 RESID 45 (G): CA 45.009 45.009 45.727 -0.718 RESID 45 (G): H 7.530 7.530 7.514 0.016 RESID 46 (C): N 124.546 124.546 118.279 6.267 RESID 46 (C): HA 5.031 5.031 5.573 -0.542 RESID 46 (C): C 172.073 172.073 172.464 -0.391 RESID 46 (C): CA 57.963 57.963 56.276 1.687 RESID 46 (C): CB 28.342 28.342 31.501 -3.159 RESID 46 (C): H 8.982 8.982 9.208 -0.226 RESID 47 (S): N 122.933 122.933 115.427 7.506 RESID 47 (S): HA 4.908 4.908 4.757 0.151 RESID 47 (S): C 171.849 171.849 172.298 -0.449 RESID 47 (S): CA 56.585 56.585 57.536 -0.951 RESID 47 (S): CB 65.733 65.733 65.916 -0.183 RESID 47 (S): H 8.569 8.569 9.115 -0.546 RESID 48 (V): N 121.588 121.588 121.542 0.046 RESID 48 (V): HA 4.138 4.138 4.296 -0.158 RESID 48 (V): C 173.991 173.991 175.245 -1.254 RESID 48 (V): CA 62.310 62.310 61.059 1.250 RESID 48 (V): CB 33.924 33.924 34.732 -0.808 RESID 48 (V): H 8.565 8.565 8.338 0.227 RESID 49 (H): N 130.308 130.308 124.403 5.905 RESID 49 (H): HA 4.432 4.432 4.686 -0.254 RESID 49 (H): C 173.950 173.950 173.860 0.090 RESID 49 (H): CA 54.651 54.651 54.114 0.537 RESID 49 (H): CB 31.553 31.553 31.864 -0.311 RESID 49 (H): H 8.441 8.441 8.880 -0.439 RESID 50 (K): N 121.937 121.937 120.034 1.903 RESID 50 (K): HA 4.460 4.460 3.984 0.476 RESID 50 (K): C 175.528 175.528 177.066 -1.538 RESID 50 (K): CA 56.289 56.289 56.802 -0.513 RESID 50 (K): CB 30.478 30.478 32.249 -1.771 RESID 50 (K): H 7.926 7.926 8.220 -0.294 RESID 51 (G): N 114.868 114.868 111.602 3.266 RESID 51 (G): C 174.253 174.253 173.164 1.089 RESID 51 (G): CA 45.520 45.520 46.113 -0.593 RESID 51 (G): H 8.644 8.644 8.623 0.021 RESID 52 (F): N 112.790 112.790 115.162 -2.372 RESID 52 (F): HA 5.248 5.248 5.644 -0.396 RESID 52 (F): C 171.606 171.606 172.918 -1.312 RESID 52 (F): CA 55.230 55.230 54.321 0.909 RESID 52 (F): CB 41.045 41.045 41.486 -0.441 RESID 52 (F): H 7.005 7.005 7.205 -0.200 RESID 53 (A): N 119.858 119.858 119.263 0.595 RESID 53 (A): HA 4.835 4.835 4.915 -0.080 RESID 53 (A): C 173.030 173.030 174.616 -1.586 RESID 53 (A): CA 50.346 50.346 51.102 -0.756 RESID 53 (A): CB 24.733 24.733 22.479 2.254 RESID 53 (A): H 8.724 8.724 8.422 0.302 RESID 54 (F): N 112.158 112.158 116.162 -4.004 RESID 54 (F): HA 5.580 5.580 5.669 -0.089 RESID 54 (F): C 175.765 175.765 174.139 1.626 RESID 54 (F): CA 56.604 56.604 57.098 -0.494 RESID 54 (F): CB 44.294 44.294 44.544 -0.250 RESID 54 (F): H 8.764 8.764 9.072 -0.308 RESID 55 (V): N 118.628 118.628 120.693 -2.065 RESID 55 (V): HA 4.212 4.212 4.522 -0.310 RESID 55 (V): C 172.807 172.807 173.665 -0.858 RESID 55 (V): CA 61.877 61.877 61.091 0.786 RESID 55 (V): CB 34.953 34.953 35.877 -0.924 RESID 55 (V): H 8.310 8.310 8.940 -0.630 RESID 56 (Q): N 128.402 128.402 124.315 4.087 RESID 56 (Q): HA 4.565 4.565 4.764 -0.199 RESID 56 (Q): C 173.894 173.894 174.161 -0.267 RESID 56 (Q): CA 54.213 54.213 53.846 0.367 RESID 56 (Q): CB 32.106 32.106 31.956 0.150 RESID 56 (Q): H 9.253 9.253 8.907 0.346 RESID 57 (Y): N 127.617 127.617 123.925 3.692 RESID 57 (Y): HA 5.281 5.281 5.362 -0.081 RESID 57 (Y): C 175.610 175.610 177.099 -1.489 RESID 57 (Y): CA 58.691 58.691 56.554 2.136 RESID 57 (Y): CB 40.069 40.069 40.984 -0.915 RESID 57 (Y): H 8.919 8.919 8.877 0.042 RESID 58 (V): N 116.705 116.705 119.032 -2.327 RESID 58 (V): HA 4.113 4.113 3.867 0.246 RESID 58 (V): C 175.860 175.860 175.757 0.103 RESID 58 (V): CA 64.029 64.029 64.562 -0.533 RESID 58 (V): CB 33.049 33.049 32.097 0.952 RESID 58 (V): H 9.458 9.458 8.769 0.689 RESID 59 (N): N 112.563 112.563 113.207 -0.644 RESID 59 (N): HA 5.150 5.150 4.837 0.313 RESID 59 (N): C 174.483 174.483 174.490 -0.007 RESID 59 (N): CA 51.952 51.952 52.249 -0.297 RESID 59 (N): CB 42.177 42.177 40.030 2.147 RESID 59 (N): H 7.230 7.230 7.407 -0.177 RESID 60 (E): N 124.320 124.320 119.602 4.718 RESID 60 (E): HA 4.315 4.315 4.172 0.143 RESID 60 (E): C 178.202 178.202 177.910 0.292 RESID 60 (E): CA 58.781 58.781 59.588 -0.807 RESID 60 (E): CB 30.378 30.378 29.746 0.632 RESID 60 (E): H 8.807 8.807 8.903 -0.096 RESID 61 (R): N 118.347 118.347 119.003 -0.656 RESID 61 (R): HA 3.990 3.990 4.028 -0.038 RESID 61 (R): C 179.341 179.341 178.529 0.812 RESID 61 (R): CA 59.467 59.467 58.587 0.880 RESID 61 (R): CB 29.401 29.401 29.755 -0.354 RESID 61 (R): H 8.620 8.620 8.312 0.308 RESID 62 (N): N 118.085 118.085 117.102 0.983 RESID 62 (N): HA 4.277 4.277 4.319 -0.042 RESID 62 (N): C 174.852 174.852 176.416 -1.564 RESID 62 (N): CA 56.465 56.465 56.165 0.300 RESID 62 (N): CB 39.007 39.007 38.215 0.791 RESID 62 (N): H 7.781 7.781 7.940 -0.159 RESID 63 (A): N 119.580 119.580 123.029 -3.449 RESID 63 (A): HA 3.748 3.748 4.409 -0.661 RESID 63 (A): C 178.862 178.862 179.323 -0.461 RESID 63 (A): CA 54.961 54.961 54.709 0.252 RESID 63 (A): CB 18.541 18.541 18.776 -0.235 RESID 63 (A): H 6.775 6.775 7.298 -0.523 RESID 64 (R): N 114.991 114.991 118.407 -3.416 RESID 64 (R): HA 3.840 3.840 4.153 -0.313 RESID 64 (R): C 179.776 179.776 178.603 1.173 RESID 64 (R): CA 60.182 60.182 58.048 2.134 RESID 64 (R): CB 29.247 29.247 29.726 -0.479 RESID 64 (R): H 8.737 8.737 8.524 0.213 RESID 65 (A): N 123.698 123.698 121.375 2.323 RESID 65 (A): HA 4.127 4.127 4.311 -0.184 RESID 65 (A): C 179.561 179.561 178.553 1.008 RESID 65 (A): CA 54.948 54.948 54.482 0.466 RESID 65 (A): CB 17.891 17.891 18.354 -0.463 RESID 65 (A): H 7.820 7.820 7.551 0.269 RESID 66 (A): N 123.811 123.811 120.351 3.460 RESID 66 (A): HA 2.067 2.067 3.770 -1.703 RESID 66 (A): C 179.260 179.260 179.436 -0.176 RESID 66 (A): CA 54.309 54.309 54.562 -0.253 RESID 66 (A): CB 19.308 19.308 19.019 0.289 RESID 66 (A): H 7.538 7.538 7.460 0.078 RESID 67 (V): N 116.571 116.571 118.330 -1.759 RESID 67 (V): HA 3.355 3.355 3.678 -0.323 RESID 67 (V): C 177.744 177.744 177.582 0.162 RESID 67 (V): CA 66.530 66.530 66.827 -0.297 RESID 67 (V): CB 31.967 31.967 31.662 0.305 RESID 67 (V): H 7.612 7.612 8.275 -0.663 RESID 68 (A): N 118.239 118.239 120.327 -2.088 RESID 68 (A): HA 4.121 4.121 4.328 -0.207 RESID 68 (A): C 180.749 180.749 178.175 2.574 RESID 68 (A): CA 54.352 54.352 53.564 0.788 RESID 68 (A): CB 18.097 18.097 18.616 -0.519 RESID 68 (A): H 7.549 7.549 7.544 0.005 RESID 69 (G): N 103.748 103.748 105.004 -1.256 RESID 69 (G): C 175.627 175.627 174.799 0.828 RESID 69 (G): CA 46.086 46.086 44.958 1.128 RESID 69 (G): H 8.135 8.135 7.305 0.830 RESID 70 (E): N 114.571 114.571 116.302 -1.731 RESID 70 (E): HA 4.632 4.632 4.337 0.295 RESID 70 (E): C 176.392 176.392 174.970 1.422 RESID 70 (E): CA 55.198 55.198 55.935 -0.737 RESID 70 (E): CB 31.372 31.372 31.983 -0.611 RESID 70 (E): H 7.653 7.653 7.597 0.056 RESID 71 (D): N 118.127 118.127 121.208 -3.081 RESID 71 (D): HA 4.285 4.285 4.363 -0.078 RESID 71 (D): C 178.699 178.699 177.028 1.671 RESID 71 (D): CA 57.542 57.542 55.920 1.622 RESID 71 (D): CB 41.370 41.370 40.171 1.199 RESID 71 (D): H 8.026 8.026 7.558 0.468 RESID 72 (G): N 114.353 114.353 113.718 0.635 RESID 72 (G): C 173.792 173.792 174.351 -0.559 RESID 72 (G): CA 45.759 45.759 45.131 0.628 RESID 72 (G): H 8.292 8.292 8.053 0.239 RESID 73 (R): N 121.996 121.996 118.744 3.252 RESID 73 (R): HA 4.186 4.186 4.432 -0.246 RESID 73 (R): C 175.188 175.188 174.730 0.458 RESID 73 (R): CA 56.476 56.476 54.894 1.582 RESID 73 (R): CB 31.319 31.319 31.223 0.097 RESID 73 (R): H 7.981 7.981 7.921 0.060 RESID 74 (M): N 125.120 125.120 120.534 4.586 RESID 74 (M): HA 4.795 4.795 4.663 0.132 RESID 74 (M): C 175.727 175.727 174.837 0.890 RESID 74 (M): CA 55.054 55.054 54.702 0.352 RESID 74 (M): CB 33.076 33.076 34.348 -1.272 RESID 74 (M): H 8.710 8.710 8.330 0.380 RESID 75 (I): N 127.530 127.530 125.699 1.831 RESID 75 (I): HA 4.387 4.387 4.425 -0.038 RESID 75 (I): C 175.277 175.277 175.626 -0.349 RESID 75 (I): CA 59.731 59.731 60.619 -0.888 RESID 75 (I): CB 40.407 40.407 41.409 -1.002 RESID 75 (I): H 8.583 8.583 8.751 -0.168 RESID 76 (A): N 132.166 132.166 130.099 2.067 RESID 76 (A): HA 4.032 4.032 3.992 0.040 RESID 76 (A): C 177.206 177.206 177.720 -0.514 RESID 76 (A): CA 52.872 52.872 53.246 -0.374 RESID 76 (A): CB 17.248 17.248 17.356 -0.108 RESID 76 (A): H 9.540 9.540 9.038 0.502 RESID 77 (G): N 101.685 101.685 102.794 -1.109 RESID 77 (G): C 174.206 174.206 173.892 0.314 RESID 77 (G): CA 45.767 45.767 44.879 0.888 RESID 77 (G): H 8.446 8.446 8.345 0.101 RESID 78 (Q): N 118.947 118.947 119.979 -1.032 RESID 78 (Q): HA 4.731 4.731 4.644 0.087 RESID 78 (Q): C 174.047 174.047 175.055 -1.008 RESID 78 (Q): CA 54.261 54.261 54.161 0.100 RESID 78 (Q): CB 32.104 32.104 31.606 0.498 RESID 78 (Q): H 7.708 7.708 8.118 -0.410 RESID 79 (V): N 123.383 123.383 127.038 -3.655 RESID 79 (V): HA 4.014 4.014 4.448 -0.434 RESID 79 (V): C 176.348 176.348 176.221 0.127 RESID 79 (V): CA 62.668 62.668 63.473 -0.805 RESID 79 (V): CB 32.129 32.129 32.307 -0.178 RESID 79 (V): H 8.570 8.570 8.546 0.024 RESID 80 (L): N 128.544 128.544 126.656 1.888 RESID 80 (L): HA 4.308 4.308 4.736 -0.428 RESID 80 (L): C 176.522 176.522 176.042 0.480 RESID 80 (L): CA 55.901 55.901 53.362 2.539 RESID 80 (L): CB 42.899 42.899 43.926 -1.028 RESID 80 (L): H 9.002 9.002 8.426 0.576 RESID 81 (D): N 124.135 124.135 121.942 2.193 RESID 81 (D): HA 5.221 5.221 5.237 -0.016 RESID 81 (D): C 174.660 174.660 174.679 -0.019 RESID 81 (D): CA 52.987 52.987 52.894 0.093 RESID 81 (D): CB 42.767 42.767 42.399 0.368 RESID 81 (D): H 7.718 7.718 8.353 -0.635 RESID 82 (I): N 123.344 123.344 125.735 -2.391 RESID 82 (I): HA 5.397 5.397 4.964 0.433 RESID 82 (I): C 174.521 174.521 174.360 0.161 RESID 82 (I): CA 59.134 59.134 59.916 -0.782 RESID 82 (I): CB 40.967 40.967 41.007 -0.040 RESID 82 (I): H 9.071 9.071 9.018 0.053 RESID 83 (N): N 116.447 116.447 120.758 -4.311 RESID 83 (N): HA 4.842 4.842 4.978 -0.136 RESID 83 (N): C 174.566 174.566 173.243 1.323 RESID 83 (N): CA 53.128 53.128 51.852 1.276 RESID 83 (N): CB 43.074 43.074 40.935 2.139 RESID 83 (N): H 8.494 8.494 8.773 -0.279 RESID 84 (L): N 123.786 123.786 120.669 3.117 RESID 84 (L): HA 4.720 4.720 4.441 0.279 RESID 84 (L): C 180.969 180.969 178.588 2.381 RESID 84 (L): CA 56.357 56.357 56.331 0.026 RESID 84 (L): CB 41.319 41.319 43.065 -1.746 RESID 84 (L): H 9.414 9.414 8.914 0.500 RESID 85 (A): N 127.577 127.577 128.076 -0.499 RESID 85 (A): HA 4.048 4.048 4.309 -0.261 RESID 85 (A): C 177.932 177.932 176.615 1.317 RESID 85 (A): CA 56.349 56.349 54.325 2.024 RESID 85 (A): CB 17.987 17.987 18.888 -0.901 RESID 85 (A): H 9.279 9.279 8.335 0.944 RESID 86 (A): N 116.071 116.071 116.897 -0.826 RESID 86 (A): HA 4.411 4.411 4.414 -0.003 RESID 86 (A): C 176.153 176.153 176.293 -0.140 RESID 86 (A): CA 51.729 51.729 52.045 -0.317 RESID 86 (A): CB 19.310 19.310 19.594 -0.284 RESID 86 (A): H 8.687 8.687 8.112 0.575 RESID 87 (E): N 118.959 118.959 119.859 -0.900 RESID 87 (E): HA 4.736 4.736 4.641 0.095 RESID 87 (E): C 171.677 171.677 173.776 -2.099 RESID 87 (E): CA 53.172 53.172 53.186 -0.014 RESID 87 (E): CB 29.973 29.973 30.300 -0.327 RESID 87 (E): H 7.901 7.901 7.889 0.012 RESID 88 (P): HA 4.343 4.343 4.555 -0.212 RESID 88 (P): C 177.303 177.303 177.453 -0.150 RESID 88 (P): CA 62.918 62.918 62.980 -0.062 RESID 88 (P): CB 31.898 31.898 32.563 -0.665 RESID 89 (K): N 121.298 121.298 123.187 -1.889 RESID 89 (K): HA 4.227 4.227 4.072 0.155 RESID 89 (K): C 177.690 177.690 176.656 1.034 RESID 89 (K): CA 56.802 56.802 58.674 -1.872 RESID 89 (K): CB 33.504 33.504 32.043 1.461 RESID 89 (K): H 7.973 7.973 8.787 -0.814 RESID 90 (V): N 120.788 120.788 115.421 5.367 RESID 90 (V): HA 3.929 3.929 4.140 -0.211 RESID 90 (V): C 176.170 176.170 175.270 0.900 RESID 90 (V): CA 63.217 63.217 62.213 1.004 RESID 90 (V): CB 32.346 32.346 33.640 -1.294 RESID 90 (V): H 8.216 8.216 7.937 0.279 RESID 91 (N): N 119.438 119.438 117.944 1.494 RESID 91 (N): HA 4.659 4.659 5.128 -0.469 RESID 91 (N): C 175.173 175.173 174.063 1.110 RESID 91 (N): CA 53.037 53.037 52.690 0.347 RESID 91 (N): CB 38.167 38.167 40.520 -2.353 RESID 91 (N): H 8.451 8.451 7.719 0.732 RESID 92 (R): N 120.958 120.958 119.908 1.050 RESID 92 (R): HA 4.237 4.237 4.563 -0.326 RESID 92 (R): C 177.002 177.002 175.931 1.071 RESID 92 (R): CA 56.644 56.644 56.429 0.215 RESID 92 (R): CB 30.526 30.526 32.194 -1.668 RESID 92 (R): H 7.978 7.978 8.465 -0.487 RESID 93 (G): N 110.275 110.275 108.897 1.378 RESID 93 (G): C 174.246 174.246 175.054 -0.808 RESID 93 (G): CA 45.384 45.384 45.160 0.224 RESID 93 (G): H 8.604 8.604 8.271 0.333 RESID 94 (K): N 120.750 120.750 120.363 0.387 RESID 94 (K): HA 4.297 4.297 3.883 0.414 RESID 94 (K): C 176.525 176.525 175.613 0.912 RESID 94 (K): CA 56.044 56.044 57.717 -1.673 RESID 94 (K): CB 33.025 33.025 31.197 1.828 RESID 94 (K): H 8.113 8.113 8.878 -0.765 RESID 95 (A): N 124.912 124.912 119.478 5.434 RESID 95 (A): HA 4.299 4.299 4.524 -0.225 RESID 95 (A): C 178.325 178.325 175.794 2.531 RESID 95 (A): CA 52.752 52.752 51.856 0.895 RESID 95 (A): CB 19.140 19.140 20.300 -1.160 RESID 95 (A): H 8.367 8.367 7.557 0.810 RESID 96 (G): N 108.328 108.328 105.427 2.901 RESID 96 (G): C 174.096 174.096 173.966 0.130 RESID 96 (G): CA 45.241 45.241 44.695 0.546 RESID 96 (G): H 8.390 8.390 8.326 0.064 RESID 97 (V): N 119.774 119.774 120.038 -0.264 RESID 97 (V): HA 4.077 4.077 3.867 0.210 RESID 97 (V): C 176.156 176.156 175.490 0.666 RESID 97 (V): CA 62.299 62.299 62.623 -0.324 RESID 97 (V): CB 32.854 32.854 33.003 -0.149 RESID 97 (V): H 7.925 7.925 7.486 0.439 RESID 98 (K): N 126.024 126.024 123.830 2.194 RESID 98 (K): HA 4.326 4.326 4.531 -0.205 RESID 98 (K): C 176.427 176.427 175.701 0.726 RESID 98 (K): CA 56.101 56.101 55.212 0.889 RESID 98 (K): CB 33.061 33.061 32.695 0.366 RESID 98 (K): H 8.473 8.473 8.221 0.252 RESID 99 (R): N 123.644 123.644 120.392 3.252 RESID 99 (R): HA 4.379 4.379 4.546 -0.167 RESID 99 (R): C 176.231 176.231 176.188 0.043 RESID 99 (R): CA 55.932 55.932 55.299 0.633 RESID 99 (R): CB 31.267 31.267 32.910 -1.643 RESID 99 (R): H 8.464 8.464 7.635 0.829 RESID 100 (S): N 117.863 117.863 119.164 -1.301 RESID 100 (S): HA 4.449 4.449 4.335 0.114 RESID 100 (S): C 174.556 174.556 174.299 0.257 RESID 100 (S): CA 57.985 57.985 59.620 -1.635 RESID 100 (S): CB 64.167 64.167 63.217 0.950 RESID 100 (S): H 8.516 8.516 9.160 -0.644 RESID 101 (A): N 126.048 126.048 120.450 5.598 RESID 101 (A): HA 4.257 4.257 4.025 0.232 RESID 101 (A): C 178.047 178.047 176.648 1.399 RESID 101 (A): CA 53.348 53.348 53.486 -0.138 RESID 101 (A): CB 18.945 18.945 17.794 1.151 RESID 101 (A): H 8.538 8.538 8.200 0.338 RESID 102 (A): N 121.566 121.566 119.279 2.287 RESID 102 (A): HA 4.225 4.225 4.602 -0.377 RESID 102 (A): C 178.254 178.254 178.184 0.070 RESID 102 (A): CA 53.045 53.045 52.186 0.859 RESID 102 (A): CB 19.043 19.043 19.553 -0.510 RESID 102 (A): H 8.212 8.212 8.129 0.083 RESID 103 (E): N 118.735 118.735 117.286 1.449 RESID 103 (E): HA 4.201 4.201 4.200 0.001 RESID 103 (E): C 176.516 176.516 176.611 -0.095 RESID 103 (E): CA 56.656 56.656 58.412 -1.756 RESID 103 (E): CB 30.227 30.227 29.091 1.136 RESID 103 (E): H 8.071 8.071 8.775 -0.704 RESID 104 (M): N 120.106 120.106 118.222 1.884 RESID 104 (M): HA 4.326 4.326 4.431 -0.105 RESID 104 (M): C 175.862 175.862 175.521 0.341 RESID 104 (M): CA 55.939 55.939 55.439 0.500 RESID 104 (M): CB 32.999 32.999 32.395 0.604 RESID 104 (M): H 8.073 8.073 7.698 0.375 RESID 105 (Y): N 120.285 120.285 116.938 3.347 RESID 105 (Y): HA 4.653 4.653 4.642 0.011 RESID 105 (Y): C 175.319 175.319 176.432 -1.113 RESID 105 (Y): CA 57.595 57.595 57.719 -0.124 RESID 105 (Y): CB 38.939 38.939 39.237 -0.298 RESID 105 (Y): H 8.126 8.126 7.564 0.562 N HA C CA CB H RESID 4 (N): -0.220 0.293 1.427 -0.239 0.003 0.137 RESID 5 (V): 0.699 -0.433 1.772 3.357 -2.286 0.947 RESID 6 (T): 3.176 0.266 1.062 -0.802 -0.115 1.038 RESID 7 (N): 0.752 -0.062 2.998 -1.069 -0.490 -0.000 RESID 8 (K): -1.959 -0.419 4.579 2.674 -3.146 0.741 RESID 9 (T): -0.962 0.054 0.733 0.173 -0.072 0.087 RESID 10 (D): -2.628 0.092 -2.854 -0.835 -1.699 -0.010 RESID 11 (P): ----- -0.191 1.806 1.556 0.085 ----- RESID 12 (R): -0.216 -0.453 3.427 2.082 -2.221 -0.252 RESID 13 (S): 3.005 -0.454 3.282 0.597 -1.865 -0.031 RESID 14 (M): 5.374 -0.375 3.594 1.349 -1.105 0.511 RESID 15 (N): -0.990 -0.298 -4.317 -0.104 -2.561 0.464 RESID 16 (S): -9.394 -0.026 -1.867 -2.567 -0.311 -0.730 RESID 17 (R): 0.794 0.363 -0.341 -1.447 -0.157 -0.229 RESID 18 (V): -1.264 0.098 0.558 -0.995 -0.585 0.194 RESID 19 (F): -2.821 0.138 -1.734 1.871 -0.331 -0.095 RESID 20 (I): -1.076 -0.241 -1.442 -0.592 1.191 -0.676 RESID 21 (G): 1.557 ----- -0.108 0.707 ----- 0.599 RESID 22 (N): 0.587 0.001 0.310 -0.283 1.106 -1.341 RESID 23 (L): 0.038 -0.748 0.343 -0.740 0.020 -0.649 RESID 24 (N): 0.786 0.286 0.105 -3.885 -2.926 0.271 RESID 25 (T): 11.145 0.280 1.021 -0.507 0.126 0.162 RESID 26 (L): 2.849 -0.015 0.734 1.109 -0.805 0.052 RESID 27 (V): -1.203 -0.091 -0.698 0.126 2.153 -0.699 RESID 28 (V): 2.265 -0.271 -0.249 1.362 -0.776 0.530 RESID 29 (K): 0.418 -0.074 1.158 -1.110 -1.492 0.994 RESID 30 (K): 2.558 -0.329 0.909 2.329 0.808 0.231 RESID 31 (S): -1.853 -0.560 3.261 1.805 -1.684 0.546 RESID 32 (D): 0.527 -0.292 -0.353 1.339 -0.798 -0.907 RESID 33 (V): -0.199 -0.482 1.967 0.483 -0.419 -0.254 RESID 34 (E): 2.248 -0.465 2.695 2.932 0.519 0.071 RESID 35 (A): 1.474 -0.435 3.180 2.814 -2.255 -0.165 RESID 36 (I): 0.282 -0.397 2.731 2.000 0.163 0.233 RESID 37 (F): -3.677 -0.645 2.082 3.161 -3.341 0.252 RESID 38 (S): 6.758 0.126 -0.048 1.347 -0.781 0.335 RESID 39 (K): 1.069 -0.134 0.896 0.956 -0.028 -0.893 RESID 40 (Y): -3.825 -0.288 0.218 0.426 -1.974 -0.480 RESID 41 (G): 1.702 ----- -1.226 -0.369 ----- 0.067 RESID 42 (K): -3.781 -0.216 0.555 0.638 -0.001 -0.434 RESID 43 (I): -0.056 -0.443 0.386 -0.350 0.205 0.061 RESID 44 (V): 1.070 -0.147 1.506 0.980 -0.787 -0.087 RESID 45 (G): 1.920 ----- -0.835 -0.718 ----- 0.016 RESID 46 (C): 6.267 -0.542 -0.391 1.687 -3.159 -0.226 RESID 47 (S): 7.506 0.151 -0.449 -0.951 -0.183 -0.546 RESID 48 (V): 0.046 -0.158 -1.254 1.250 -0.808 0.227 RESID 49 (H): 5.905 -0.254 0.090 0.537 -0.311 -0.439 RESID 50 (K): 1.903 0.476 -1.538 -0.513 -1.771 -0.294 RESID 51 (G): 3.266 ----- 1.089 -0.593 ----- 0.021 RESID 52 (F): -2.372 -0.396 -1.312 0.909 -0.441 -0.200 RESID 53 (A): 0.595 -0.080 -1.586 -0.756 2.254 0.302 RESID 54 (F): -4.004 -0.089 1.626 -0.494 -0.250 -0.308 RESID 55 (V): -2.065 -0.310 -0.858 0.786 -0.924 -0.630 RESID 56 (Q): 4.087 -0.199 -0.267 0.367 0.150 0.346 RESID 57 (Y): 3.692 -0.081 -1.489 2.136 -0.915 0.042 RESID 58 (V): -2.327 0.246 0.103 -0.533 0.952 0.689 RESID 59 (N): -0.644 0.313 -0.007 -0.297 2.147 -0.177 RESID 60 (E): 4.718 0.143 0.292 -0.807 0.632 -0.096 RESID 61 (R): -0.656 -0.038 0.812 0.880 -0.354 0.308 RESID 62 (N): 0.983 -0.042 -1.564 0.300 0.791 -0.159 RESID 63 (A): -3.449 -0.661 -0.461 0.252 -0.235 -0.523 RESID 64 (R): -3.416 -0.313 1.173 2.134 -0.479 0.213 RESID 65 (A): 2.323 -0.184 1.008 0.466 -0.463 0.269 RESID 66 (A): 3.460 -1.703 -0.176 -0.253 0.289 0.078 RESID 67 (V): -1.759 -0.323 0.162 -0.297 0.305 -0.663 RESID 68 (A): -2.088 -0.207 2.574 0.788 -0.519 0.005 RESID 69 (G): -1.256 ----- 0.828 1.128 ----- 0.830 RESID 70 (E): -1.731 0.295 1.422 -0.737 -0.611 0.056 RESID 71 (D): -3.081 -0.078 1.671 1.622 1.199 0.468 RESID 72 (G): 0.635 ----- -0.559 0.628 ----- 0.239 RESID 73 (R): 3.252 -0.246 0.458 1.582 0.097 0.060 RESID 74 (M): 4.586 0.132 0.890 0.352 -1.272 0.380 RESID 75 (I): 1.831 -0.038 -0.349 -0.888 -1.002 -0.168 RESID 76 (A): 2.067 0.040 -0.514 -0.374 -0.108 0.502 RESID 77 (G): -1.109 ----- 0.314 0.888 ----- 0.101 RESID 78 (Q): -1.032 0.087 -1.008 0.100 0.498 -0.410 RESID 79 (V): -3.655 -0.434 0.127 -0.805 -0.178 0.024 RESID 80 (L): 1.888 -0.428 0.480 2.539 -1.028 0.576 RESID 81 (D): 2.193 -0.016 -0.019 0.093 0.368 -0.635 RESID 82 (I): -2.391 0.433 0.161 -0.782 -0.040 0.053 RESID 83 (N): -4.311 -0.136 1.323 1.276 2.139 -0.279 RESID 84 (L): 3.117 0.279 2.381 0.026 -1.746 0.500 RESID 85 (A): -0.499 -0.261 1.317 2.024 -0.901 0.944 RESID 86 (A): -0.826 -0.003 -0.140 -0.317 -0.284 0.575 RESID 87 (E): -0.900 0.095 -2.099 -0.014 -0.327 0.012 RESID 88 (P): ----- -0.212 -0.150 -0.062 -0.665 ----- RESID 89 (K): -1.889 0.155 1.034 -1.872 1.461 -0.814 RESID 90 (V): 5.367 -0.211 0.900 1.004 -1.294 0.279 RESID 91 (N): 1.494 -0.469 1.110 0.347 -2.353 0.732 RESID 92 (R): 1.050 -0.326 1.071 0.215 -1.668 -0.487 RESID 93 (G): 1.378 ----- -0.808 0.224 ----- 0.333 RESID 94 (K): 0.387 0.414 0.912 -1.673 1.828 -0.765 RESID 95 (A): 5.434 -0.225 2.531 0.895 -1.160 0.810 RESID 96 (G): 2.901 ----- 0.130 0.546 ----- 0.064 RESID 97 (V): -0.264 0.210 0.666 -0.324 -0.149 0.439 RESID 98 (K): 2.194 -0.205 0.726 0.889 0.366 0.252 RESID 99 (R): 3.252 -0.167 0.043 0.633 -1.643 0.829 RESID 100 (S): -1.301 0.114 0.257 -1.635 0.950 -0.644 RESID 101 (A): 5.598 0.232 1.399 -0.138 1.151 0.338 RESID 102 (A): 2.287 -0.377 0.070 0.859 -0.510 0.083 RESID 103 (E): 1.449 0.001 -0.095 -1.756 1.136 -0.704 RESID 104 (M): 1.884 -0.105 0.341 0.500 0.604 0.375 RESID 105 (Y): 3.347 0.011 -1.113 -0.124 -0.298 0.562 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 100 Average Difference: -0.722 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 112 Average Difference: 0.092 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.519 ppm Count: 103 Average Difference: -0.429 +/- 1.464 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 103 Average Difference: -0.363 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 94 Average Difference: 0.405 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 100 Average Difference: -0.044 +/- 0.484 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.442 0.111 RESID 3 (S): C 173.408 173.408 175.652 -2.244 RESID 3 (S): CA 58.273 58.273 57.273 1.000 RESID 3 (S): CB 63.940 63.940 64.211 -0.271 RESID 4 (N): N 120.235 120.235 120.941 -0.706 RESID 4 (N): HA 5.217 5.217 4.994 0.223 RESID 4 (N): C 176.243 176.243 174.866 1.377 RESID 4 (N): CA 53.044 53.044 52.988 0.056 RESID 4 (N): CB 38.732 38.732 38.857 -0.125 RESID 4 (N): H 8.774 8.774 8.603 0.171 RESID 5 (V): N 122.554 122.554 121.150 1.404 RESID 5 (V): HA 3.769 3.769 4.264 -0.495 RESID 5 (V): C 177.223 177.223 175.263 1.960 RESID 5 (V): CA 65.811 65.811 62.206 3.605 RESID 5 (V): CB 30.874 30.874 32.816 -1.942 RESID 5 (V): H 8.315 8.315 7.342 0.973 RESID 6 (T): N 118.503 118.503 114.894 3.609 RESID 6 (T): HA 4.678 4.678 4.563 0.115 RESID 6 (T): C 174.350 174.350 173.688 0.662 RESID 6 (T): CA 60.560 60.560 61.130 -0.570 RESID 6 (T): CB 69.833 69.833 69.729 0.104 RESID 6 (T): H 9.394 9.394 8.441 0.953 RESID 7 (N): N 120.872 120.872 118.337 2.535 RESID 7 (N): HA 4.556 4.556 4.547 0.009 RESID 7 (N): C 176.866 176.866 175.749 1.117 RESID 7 (N): CA 51.897 51.897 52.652 -0.755 RESID 7 (N): CB 38.082 38.082 37.662 0.420 RESID 7 (N): H 7.976 7.976 8.018 -0.042 RESID 8 (K): N 121.728 121.728 121.165 0.563 RESID 8 (K): HA 4.256 4.256 4.282 -0.026 RESID 8 (K): C 180.142 180.142 176.859 3.283 RESID 8 (K): CA 58.200 58.200 56.875 1.325 RESID 8 (K): CB 32.292 32.292 32.843 -0.551 RESID 8 (K): H 8.572 8.572 8.129 0.443 RESID 9 (T): N 110.858 110.858 112.609 -1.751 RESID 9 (T): HA 4.463 4.463 4.378 0.085 RESID 9 (T): C 174.485 174.485 173.795 0.690 RESID 9 (T): CA 61.246 61.246 60.743 0.503 RESID 9 (T): CB 69.039 69.039 69.242 -0.203 RESID 9 (T): H 8.691 8.691 8.500 0.191 RESID 10 (D): N 121.014 121.014 124.073 -3.059 RESID 10 (D): HA 4.825 4.825 4.722 0.103 RESID 10 (D): C 173.946 173.946 176.748 -2.802 RESID 10 (D): CA 52.564 52.564 53.384 -0.820 RESID 10 (D): CB 39.601 39.601 41.369 -1.768 RESID 10 (D): H 7.907 7.907 7.916 -0.009 RESID 11 (P): HA 4.155 4.155 4.335 -0.180 RESID 11 (P): C 178.421 178.421 176.693 1.728 RESID 11 (P): CA 66.241 66.241 64.738 1.503 RESID 11 (P): CB 32.198 32.198 32.123 0.075 RESID 12 (R): N 116.361 116.361 117.489 -1.128 RESID 12 (R): HA 4.092 4.092 4.518 -0.426 RESID 12 (R): C 180.446 180.446 177.332 3.114 RESID 12 (R): CA 59.535 59.535 57.730 1.804 RESID 12 (R): CB 29.250 29.250 31.131 -1.881 RESID 12 (R): H 7.940 7.940 8.230 -0.290 RESID 13 (S): N 119.379 119.379 116.509 2.870 RESID 13 (S): HA 4.052 4.052 4.426 -0.374 RESID 13 (S): C 178.762 178.762 175.700 3.062 RESID 13 (S): CA 61.529 61.529 61.198 0.331 RESID 13 (S): CB 61.778 61.778 63.399 -1.621 RESID 13 (S): H 8.143 8.143 8.310 -0.167 RESID 14 (M): N 120.327 120.327 114.555 5.772 RESID 14 (M): HA 4.097 4.097 4.489 -0.392 RESID 14 (M): C 178.576 178.576 175.134 3.442 RESID 14 (M): CA 58.293 58.293 57.055 1.238 RESID 14 (M): CB 31.813 31.813 32.773 -0.960 RESID 14 (M): H 8.238 8.238 7.835 0.403 RESID 15 (N): N 115.378 115.378 117.059 -1.681 RESID 15 (N): HA 4.625 4.625 4.962 -0.337 RESID 15 (N): C 172.556 172.556 176.928 -4.372 RESID 15 (N): CA 54.029 54.029 54.362 -0.333 RESID 15 (N): CB 38.650 38.650 41.762 -3.112 RESID 15 (N): H 7.968 7.968 7.706 0.262 RESID 16 (S): N 106.215 106.215 115.787 -9.572 RESID 16 (S): HA 4.495 4.495 4.638 -0.143 RESID 16 (S): C 172.121 172.121 174.006 -1.885 RESID 16 (S): CA 56.785 56.785 59.475 -2.690 RESID 16 (S): CB 63.428 63.428 63.763 -0.335 RESID 16 (S): H 7.253 7.253 8.374 -1.121 RESID 17 (R): N 123.348 123.348 122.500 0.848 RESID 17 (R): HA 5.592 5.592 5.272 0.320 RESID 17 (R): C 174.491 174.491 174.863 -0.372 RESID 17 (R): CA 54.379 54.379 55.513 -1.134 RESID 17 (R): CB 32.909 32.909 32.971 -0.062 RESID 17 (R): H 7.405 7.405 7.733 -0.328 RESID 18 (V): N 122.328 122.328 123.399 -1.071 RESID 18 (V): HA 4.709 4.709 4.656 0.053 RESID 18 (V): C 174.863 174.863 174.243 0.620 RESID 18 (V): CA 60.657 60.657 61.096 -0.439 RESID 18 (V): CB 34.302 34.302 34.378 -0.076 RESID 18 (V): H 9.260 9.260 9.051 0.209 RESID 19 (F): N 126.010 126.010 129.336 -3.326 RESID 19 (F): HA 4.466 4.466 4.270 0.196 RESID 19 (F): C 171.967 171.967 173.624 -1.657 RESID 19 (F): CA 57.109 57.109 55.239 1.870 RESID 19 (F): CB 41.023 41.023 40.886 0.137 RESID 19 (F): H 9.159 9.159 9.365 -0.206 RESID 20 (I): N 126.422 126.422 128.037 -1.615 RESID 20 (I): HA 3.861 3.861 4.136 -0.275 RESID 20 (I): C 173.050 173.050 174.513 -1.463 RESID 20 (I): CA 59.348 59.348 60.004 -0.656 RESID 20 (I): CB 39.200 39.200 37.996 1.204 RESID 20 (I): H 7.716 7.716 8.505 -0.789 RESID 21 (G): N 113.182 113.182 111.883 1.299 RESID 21 (G): C 173.769 173.769 173.839 -0.070 RESID 21 (G): CA 43.860 43.860 43.107 0.753 RESID 21 (G): H 8.550 8.550 8.054 0.496 RESID 22 (N): N 116.072 116.072 115.985 0.087 RESID 22 (N): HA 4.347 4.347 4.294 0.053 RESID 22 (N): C 174.205 174.205 174.045 0.160 RESID 22 (N): CA 53.433 53.433 53.732 -0.299 RESID 22 (N): CB 38.826 38.826 37.741 1.085 RESID 22 (N): H 7.291 7.291 8.594 -1.303 RESID 23 (L): N 118.873 118.873 118.831 0.042 RESID 23 (L): HA 3.928 3.928 4.684 -0.756 RESID 23 (L): C 176.551 176.551 176.178 0.373 RESID 23 (L): CA 52.665 52.665 53.374 -0.709 RESID 23 (L): CB 44.349 44.349 44.407 -0.058 RESID 23 (L): H 7.279 7.279 7.961 -0.682 RESID 24 (N): N 124.260 124.260 123.268 0.992 RESID 24 (N): HA 4.759 4.759 4.479 0.280 RESID 24 (N): C 175.831 175.831 175.659 0.172 RESID 24 (N): CA 51.640 51.640 55.392 -3.752 RESID 24 (N): CB 35.555 35.555 38.479 -2.924 RESID 24 (N): H 9.075 9.075 8.789 0.286 RESID 25 (T): N 118.101 118.101 107.658 10.443 RESID 25 (T): HA 4.377 4.377 4.154 0.223 RESID 25 (T): C 175.286 175.286 174.388 0.898 RESID 25 (T): CA 63.324 63.324 63.560 -0.236 RESID 25 (T): CB 67.439 67.439 67.703 -0.263 RESID 25 (T): H 8.226 8.226 8.023 0.203 RESID 26 (L): N 121.285 121.285 117.931 3.354 RESID 26 (L): HA 4.311 4.311 4.481 -0.170 RESID 26 (L): C 178.244 178.244 177.276 0.968 RESID 26 (L): CA 57.314 57.314 56.166 1.148 RESID 26 (L): CB 41.328 41.328 42.356 -1.028 RESID 26 (L): H 7.670 7.670 7.838 -0.168 RESID 27 (V): N 114.562 114.562 116.045 -1.483 RESID 27 (V): HA 4.047 4.047 4.224 -0.177 RESID 27 (V): C 175.200 175.200 175.882 -0.682 RESID 27 (V): CA 63.031 63.031 62.910 0.121 RESID 27 (V): CB 35.182 35.182 33.020 2.162 RESID 27 (V): H 6.790 6.790 7.595 -0.805 RESID 28 (V): N 121.996 121.996 120.074 1.922 RESID 28 (V): HA 3.859 3.859 4.172 -0.313 RESID 28 (V): C 174.352 174.352 174.858 -0.506 RESID 28 (V): CA 63.192 63.192 61.990 1.202 RESID 28 (V): CB 31.941 31.941 32.885 -0.944 RESID 28 (V): H 8.276 8.276 7.700 0.576 RESID 29 (K): N 124.228 124.228 123.568 0.660 RESID 29 (K): HA 4.602 4.602 4.650 -0.048 RESID 29 (K): C 177.959 177.959 177.347 0.612 RESID 29 (K): CA 53.646 53.646 54.547 -0.902 RESID 29 (K): CB 34.395 34.395 35.668 -1.273 RESID 29 (K): H 8.925 8.925 7.962 0.963 RESID 30 (K): N 123.350 123.350 121.067 2.283 RESID 30 (K): HA 3.654 3.654 4.074 -0.420 RESID 30 (K): C 177.639 177.639 176.785 0.854 RESID 30 (K): CA 61.400 61.400 58.367 3.034 RESID 30 (K): CB 32.649 32.649 31.858 0.791 RESID 30 (K): H 8.993 8.993 8.721 0.272 RESID 31 (S): N 111.465 111.465 113.716 -2.251 RESID 31 (S): HA 4.167 4.167 4.681 -0.514 RESID 31 (S): C 177.617 177.617 174.275 3.342 RESID 31 (S): CA 61.389 61.389 58.580 2.809 RESID 31 (S): CB 61.533 61.533 63.544 -2.011 RESID 31 (S): H 8.669 8.669 8.075 0.594 RESID 32 (D): N 122.187 122.187 121.845 0.342 RESID 32 (D): HA 4.520 4.520 4.818 -0.298 RESID 32 (D): C 178.194 178.194 178.362 -0.168 RESID 32 (D): CA 57.188 57.188 55.953 1.235 RESID 32 (D): CB 41.847 41.847 42.632 -0.785 RESID 32 (D): H 7.141 7.141 8.097 -0.956 RESID 33 (V): N 120.138 120.138 120.360 -0.222 RESID 33 (V): HA 3.461 3.461 3.877 -0.416 RESID 33 (V): C 178.624 178.624 176.456 2.168 RESID 33 (V): CA 67.374 67.374 66.703 0.671 RESID 33 (V): CB 31.285 31.285 31.848 -0.563 RESID 33 (V): H 7.956 7.956 8.059 -0.103 RESID 34 (E): N 118.717 118.717 116.084 2.633 RESID 34 (E): HA 3.754 3.754 4.243 -0.489 RESID 34 (E): C 178.701 178.701 175.924 2.777 RESID 34 (E): CA 60.505 60.505 57.315 3.190 RESID 34 (E): CB 29.344 29.344 28.509 0.835 RESID 34 (E): H 8.637 8.637 8.668 -0.031 RESID 35 (A): N 121.541 121.541 120.048 1.493 RESID 35 (A): HA 4.149 4.149 4.570 -0.421 RESID 35 (A): C 180.483 180.483 177.350 3.133 RESID 35 (A): CA 55.516 55.516 52.685 2.831 RESID 35 (A): CB 18.048 18.048 20.284 -2.236 RESID 35 (A): H 7.823 7.823 7.910 -0.087 RESID 36 (I): N 117.449 117.449 117.228 0.221 RESID 36 (I): HA 3.663 3.663 4.029 -0.366 RESID 36 (I): C 178.665 178.665 175.875 2.790 RESID 36 (I): CA 64.811 64.811 62.894 1.917 RESID 36 (I): CB 39.790 39.790 39.536 0.254 RESID 36 (I): H 7.773 7.773 7.519 0.254 RESID 37 (F): N 113.524 113.524 117.034 -3.510 RESID 37 (F): HA 4.358 4.358 4.967 -0.609 RESID 37 (F): C 179.593 179.593 177.470 2.123 RESID 37 (F): CA 62.680 62.680 59.221 3.459 RESID 37 (F): CB 37.210 37.210 40.420 -3.210 RESID 37 (F): H 8.566 8.566 8.321 0.245 RESID 38 (S): N 122.025 122.025 115.167 6.858 RESID 38 (S): HA 4.821 4.821 4.722 0.099 RESID 38 (S): C 175.439 175.439 175.526 -0.087 RESID 38 (S): CA 61.519 61.519 60.199 1.320 RESID 38 (S): CB 62.765 62.765 63.531 -0.765 RESID 38 (S): H 8.834 8.834 8.541 0.293 RESID 39 (K): N 119.387 119.387 118.837 0.550 RESID 39 (K): HA 3.961 3.961 4.075 -0.114 RESID 39 (K): C 177.064 177.064 176.176 0.888 RESID 39 (K): CA 58.279 58.279 57.376 0.903 RESID 39 (K): CB 31.586 31.586 31.409 0.177 RESID 39 (K): H 7.054 7.054 7.983 -0.929 RESID 40 (Y): N 114.433 114.433 118.570 -4.137 RESID 40 (Y): HA 4.277 4.277 4.592 -0.315 RESID 40 (Y): C 174.842 174.842 174.972 -0.130 RESID 40 (Y): CA 58.850 58.850 57.884 0.966 RESID 40 (Y): CB 38.427 38.427 39.984 -1.557 RESID 40 (Y): H 6.956 6.956 7.354 -0.398 RESID 41 (G): N 106.514 106.514 103.785 2.729 RESID 41 (G): C 170.573 170.573 171.809 -1.236 RESID 41 (G): CA 44.556 44.556 44.793 -0.237 RESID 41 (G): H 7.428 7.428 7.277 0.151 RESID 42 (K): N 117.788 117.788 121.706 -3.918 RESID 42 (K): HA 4.197 4.197 4.354 -0.157 RESID 42 (K): C 176.536 176.536 176.031 0.505 RESID 42 (K): CA 57.136 57.136 56.710 0.426 RESID 42 (K): CB 32.967 32.967 32.760 0.207 RESID 42 (K): H 8.034 8.034 8.473 -0.439 RESID 43 (I): N 127.104 127.104 127.906 -0.802 RESID 43 (I): HA 4.024 4.024 4.491 -0.467 RESID 43 (I): C 176.993 176.993 176.542 0.451 RESID 43 (I): CA 61.380 61.380 61.551 -0.171 RESID 43 (I): CB 38.913 38.913 38.555 0.358 RESID 43 (I): H 8.711 8.711 8.722 -0.011 RESID 44 (V): N 121.993 121.993 119.705 2.288 RESID 44 (V): HA 4.364 4.364 4.524 -0.160 RESID 44 (V): C 176.853 176.853 175.463 1.390 RESID 44 (V): CA 61.858 61.858 61.020 0.839 RESID 44 (V): CB 32.552 32.552 33.111 -0.559 RESID 44 (V): H 8.711 8.711 8.806 -0.095 RESID 45 (G): N 109.507 109.507 107.894 1.613 RESID 45 (G): C 171.266 171.266 171.508 -0.242 RESID 45 (G): CA 45.009 45.009 45.667 -0.658 RESID 45 (G): H 7.530 7.530 7.444 0.086 RESID 46 (C): N 124.546 124.546 121.355 3.191 RESID 46 (C): HA 5.031 5.031 5.437 -0.406 RESID 46 (C): C 172.073 172.073 172.303 -0.230 RESID 46 (C): CA 57.963 57.963 57.303 0.660 RESID 46 (C): CB 28.342 28.342 30.689 -2.347 RESID 46 (C): H 8.982 8.982 9.187 -0.205 RESID 47 (S): N 122.933 122.933 119.403 3.530 RESID 47 (S): HA 4.908 4.908 4.844 0.064 RESID 47 (S): C 171.849 171.849 172.080 -0.231 RESID 47 (S): CA 56.585 56.585 57.215 -0.630 RESID 47 (S): CB 65.733 65.733 65.406 0.327 RESID 47 (S): H 8.569 8.569 9.002 -0.433 RESID 48 (V): N 121.588 121.588 122.878 -1.290 RESID 48 (V): HA 4.138 4.138 4.295 -0.157 RESID 48 (V): C 173.991 173.991 174.262 -0.271 RESID 48 (V): CA 62.310 62.310 61.327 0.983 RESID 48 (V): CB 33.924 33.924 34.678 -0.754 RESID 48 (V): H 8.565 8.565 8.249 0.316 RESID 49 (H): N 130.308 130.308 123.638 6.670 RESID 49 (H): HA 4.432 4.432 4.767 -0.335 RESID 49 (H): C 173.950 173.950 173.978 -0.028 RESID 49 (H): CA 54.651 54.651 54.227 0.424 RESID 49 (H): CB 31.553 31.553 32.652 -1.099 RESID 49 (H): H 8.441 8.441 8.835 -0.394 RESID 50 (K): N 121.937 121.937 119.915 2.022 RESID 50 (K): HA 4.460 4.460 3.976 0.484 RESID 50 (K): C 175.528 175.528 177.049 -1.521 RESID 50 (K): CA 56.289 56.289 56.759 -0.470 RESID 50 (K): CB 30.478 30.478 32.344 -1.866 RESID 50 (K): H 7.926 7.926 8.224 -0.298 RESID 51 (G): N 114.868 114.868 111.666 3.202 RESID 51 (G): C 174.253 174.253 173.137 1.116 RESID 51 (G): CA 45.520 45.520 46.101 -0.581 RESID 51 (G): H 8.644 8.644 8.780 -0.136 RESID 52 (F): N 112.790 112.790 115.179 -2.389 RESID 52 (F): HA 5.248 5.248 5.625 -0.377 RESID 52 (F): C 171.606 171.606 172.897 -1.291 RESID 52 (F): CA 55.230 55.230 54.392 0.838 RESID 52 (F): CB 41.045 41.045 41.409 -0.364 RESID 52 (F): H 7.005 7.005 7.209 -0.204 RESID 53 (A): N 119.858 119.858 119.261 0.597 RESID 53 (A): HA 4.835 4.835 4.879 -0.044 RESID 53 (A): C 173.030 173.030 174.609 -1.579 RESID 53 (A): CA 50.346 50.346 51.160 -0.814 RESID 53 (A): CB 24.733 24.733 22.495 2.237 RESID 53 (A): H 8.724 8.724 8.519 0.205 RESID 54 (F): N 112.158 112.158 116.368 -4.210 RESID 54 (F): HA 5.580 5.580 5.686 -0.106 RESID 54 (F): C 175.765 175.765 174.088 1.677 RESID 54 (F): CA 56.604 56.604 57.050 -0.446 RESID 54 (F): CB 44.294 44.294 44.462 -0.168 RESID 54 (F): H 8.764 8.764 9.208 -0.444 RESID 55 (V): N 118.628 118.628 121.353 -2.725 RESID 55 (V): HA 4.212 4.212 4.530 -0.318 RESID 55 (V): C 172.807 172.807 173.720 -0.913 RESID 55 (V): CA 61.877 61.877 61.011 0.866 RESID 55 (V): CB 34.953 34.953 35.755 -0.802 RESID 55 (V): H 8.310 8.310 8.893 -0.583 RESID 56 (Q): N 128.402 128.402 124.377 4.025 RESID 56 (Q): HA 4.565 4.565 4.762 -0.197 RESID 56 (Q): C 173.894 173.894 174.225 -0.331 RESID 56 (Q): CA 54.213 54.213 53.888 0.325 RESID 56 (Q): CB 32.106 32.106 31.900 0.206 RESID 56 (Q): H 9.253 9.253 8.913 0.340 RESID 57 (Y): N 127.617 127.617 123.972 3.645 RESID 57 (Y): HA 5.281 5.281 5.338 -0.057 RESID 57 (Y): C 175.610 175.610 177.024 -1.414 RESID 57 (Y): CA 58.691 58.691 56.477 2.214 RESID 57 (Y): CB 40.069 40.069 41.071 -1.002 RESID 57 (Y): H 8.919 8.919 8.926 -0.007 RESID 58 (V): N 116.705 116.705 118.932 -2.227 RESID 58 (V): HA 4.113 4.113 3.867 0.246 RESID 58 (V): C 175.860 175.860 175.712 0.148 RESID 58 (V): CA 64.029 64.029 64.511 -0.482 RESID 58 (V): CB 33.049 33.049 32.130 0.919 RESID 58 (V): H 9.458 9.458 8.827 0.631 RESID 59 (N): N 112.563 112.563 113.158 -0.595 RESID 59 (N): HA 5.150 5.150 4.830 0.320 RESID 59 (N): C 174.483 174.483 174.481 0.002 RESID 59 (N): CA 51.952 51.952 52.278 -0.326 RESID 59 (N): CB 42.177 42.177 39.991 2.186 RESID 59 (N): H 7.230 7.230 7.392 -0.162 RESID 60 (E): N 124.320 124.320 119.549 4.771 RESID 60 (E): HA 4.315 4.315 4.198 0.117 RESID 60 (E): C 178.202 178.202 177.925 0.277 RESID 60 (E): CA 58.781 58.781 59.526 -0.745 RESID 60 (E): CB 30.378 30.378 29.745 0.633 RESID 60 (E): H 8.807 8.807 8.908 -0.101 RESID 61 (R): N 118.347 118.347 118.985 -0.638 RESID 61 (R): HA 3.990 3.990 4.037 -0.047 RESID 61 (R): C 179.341 179.341 178.514 0.827 RESID 61 (R): CA 59.467 59.467 58.559 0.908 RESID 61 (R): CB 29.401 29.401 29.767 -0.366 RESID 61 (R): H 8.620 8.620 8.319 0.301 RESID 62 (N): N 118.085 118.085 117.196 0.889 RESID 62 (N): HA 4.277 4.277 4.311 -0.034 RESID 62 (N): C 174.852 174.852 176.495 -1.643 RESID 62 (N): CA 56.465 56.465 56.261 0.204 RESID 62 (N): CB 39.007 39.007 38.156 0.851 RESID 62 (N): H 7.781 7.781 7.925 -0.144 RESID 63 (A): N 119.580 119.580 122.688 -3.108 RESID 63 (A): HA 3.748 3.748 4.440 -0.692 RESID 63 (A): C 178.862 178.862 179.358 -0.496 RESID 63 (A): CA 54.961 54.961 54.687 0.274 RESID 63 (A): CB 18.541 18.541 18.741 -0.200 RESID 63 (A): H 6.775 6.775 7.271 -0.496 RESID 64 (R): N 114.991 114.991 118.425 -3.434 RESID 64 (R): HA 3.840 3.840 4.153 -0.313 RESID 64 (R): C 179.776 179.776 178.593 1.183 RESID 64 (R): CA 60.182 60.182 58.099 2.083 RESID 64 (R): CB 29.247 29.247 29.756 -0.509 RESID 64 (R): H 8.737 8.737 8.333 0.404 RESID 65 (A): N 123.698 123.698 121.385 2.313 RESID 65 (A): HA 4.127 4.127 4.290 -0.163 RESID 65 (A): C 179.561 179.561 178.527 1.034 RESID 65 (A): CA 54.948 54.948 54.478 0.470 RESID 65 (A): CB 17.891 17.891 18.349 -0.458 RESID 65 (A): H 7.820 7.820 7.546 0.274 RESID 66 (A): N 123.811 123.811 120.166 3.645 RESID 66 (A): HA 2.067 2.067 3.687 -1.620 RESID 66 (A): C 179.260 179.260 179.411 -0.151 RESID 66 (A): CA 54.309 54.309 54.493 -0.184 RESID 66 (A): CB 19.308 19.308 19.071 0.237 RESID 66 (A): H 7.538 7.538 7.407 0.131 RESID 67 (V): N 116.571 116.571 118.343 -1.772 RESID 67 (V): HA 3.355 3.355 3.690 -0.335 RESID 67 (V): C 177.744 177.744 177.537 0.207 RESID 67 (V): CA 66.530 66.530 66.731 -0.202 RESID 67 (V): CB 31.967 31.967 31.678 0.289 RESID 67 (V): H 7.612 7.612 8.236 -0.624 RESID 68 (A): N 118.239 118.239 120.240 -2.001 RESID 68 (A): HA 4.121 4.121 4.280 -0.159 RESID 68 (A): C 180.749 180.749 178.174 2.575 RESID 68 (A): CA 54.352 54.352 53.552 0.800 RESID 68 (A): CB 18.097 18.097 18.658 -0.561 RESID 68 (A): H 7.549 7.549 7.559 -0.010 RESID 69 (G): N 103.748 103.748 105.072 -1.324 RESID 69 (G): C 175.627 175.627 174.908 0.719 RESID 69 (G): CA 46.086 46.086 45.014 1.072 RESID 69 (G): H 8.135 8.135 7.321 0.814 RESID 70 (E): N 114.571 114.571 116.304 -1.733 RESID 70 (E): HA 4.632 4.632 4.374 0.258 RESID 70 (E): C 176.392 176.392 175.034 1.358 RESID 70 (E): CA 55.198 55.198 55.910 -0.712 RESID 70 (E): CB 31.372 31.372 31.934 -0.562 RESID 70 (E): H 7.653 7.653 7.583 0.070 RESID 71 (D): N 118.127 118.127 121.188 -3.061 RESID 71 (D): HA 4.285 4.285 4.355 -0.070 RESID 71 (D): C 178.699 178.699 177.064 1.635 RESID 71 (D): CA 57.542 57.542 56.039 1.503 RESID 71 (D): CB 41.370 41.370 40.248 1.122 RESID 71 (D): H 8.026 8.026 7.573 0.453 RESID 72 (G): N 114.353 114.353 113.761 0.592 RESID 72 (G): C 173.792 173.792 174.365 -0.573 RESID 72 (G): CA 45.759 45.759 45.142 0.617 RESID 72 (G): H 8.292 8.292 8.165 0.127 RESID 73 (R): N 121.996 121.996 119.304 2.692 RESID 73 (R): HA 4.186 4.186 4.448 -0.262 RESID 73 (R): C 175.188 175.188 174.834 0.354 RESID 73 (R): CA 56.476 56.476 55.005 1.471 RESID 73 (R): CB 31.319 31.319 31.243 0.076 RESID 73 (R): H 7.981 7.981 8.070 -0.089 RESID 74 (M): N 125.120 125.120 120.573 4.547 RESID 74 (M): HA 4.795 4.795 4.760 0.035 RESID 74 (M): C 175.727 175.727 174.895 0.832 RESID 74 (M): CA 55.054 55.054 54.593 0.461 RESID 74 (M): CB 33.076 33.076 34.440 -1.363 RESID 74 (M): H 8.710 8.710 8.319 0.391 RESID 75 (I): N 127.530 127.530 125.743 1.787 RESID 75 (I): HA 4.387 4.387 4.425 -0.038 RESID 75 (I): C 175.277 175.277 175.621 -0.344 RESID 75 (I): CA 59.731 59.731 60.588 -0.857 RESID 75 (I): CB 40.407 40.407 41.372 -0.965 RESID 75 (I): H 8.583 8.583 8.801 -0.218 RESID 76 (A): N 132.166 132.166 130.129 2.037 RESID 76 (A): HA 4.032 4.032 3.981 0.051 RESID 76 (A): C 177.206 177.206 177.699 -0.493 RESID 76 (A): CA 52.872 52.872 53.240 -0.368 RESID 76 (A): CB 17.248 17.248 17.348 -0.100 RESID 76 (A): H 9.540 9.540 9.037 0.503 RESID 77 (G): N 101.685 101.685 102.773 -1.088 RESID 77 (G): C 174.206 174.206 173.882 0.324 RESID 77 (G): CA 45.767 45.767 44.855 0.912 RESID 77 (G): H 8.446 8.446 8.333 0.113 RESID 78 (Q): N 118.947 118.947 120.200 -1.253 RESID 78 (Q): HA 4.731 4.731 4.651 0.080 RESID 78 (Q): C 174.047 174.047 174.807 -0.760 RESID 78 (Q): CA 54.261 54.261 54.415 -0.154 RESID 78 (Q): CB 32.104 32.104 31.645 0.459 RESID 78 (Q): H 7.708 7.708 8.100 -0.392 RESID 79 (V): N 123.383 123.383 126.921 -3.538 RESID 79 (V): HA 4.014 4.014 4.490 -0.476 RESID 79 (V): C 176.348 176.348 176.328 0.020 RESID 79 (V): CA 62.668 62.668 63.578 -0.910 RESID 79 (V): CB 32.129 32.129 32.291 -0.162 RESID 79 (V): H 8.570 8.570 8.538 0.032 RESID 80 (L): N 128.544 128.544 126.649 1.895 RESID 80 (L): HA 4.308 4.308 4.726 -0.418 RESID 80 (L): C 176.522 176.522 176.346 0.176 RESID 80 (L): CA 55.901 55.901 53.282 2.619 RESID 80 (L): CB 42.899 42.899 43.933 -1.034 RESID 80 (L): H 9.002 9.002 8.473 0.529 RESID 81 (D): N 124.135 124.135 122.347 1.788 RESID 81 (D): HA 5.221 5.221 5.292 -0.071 RESID 81 (D): C 174.660 174.660 174.686 -0.026 RESID 81 (D): CA 52.987 52.987 53.880 -0.893 RESID 81 (D): CB 42.767 42.767 42.606 0.161 RESID 81 (D): H 7.718 7.718 8.303 -0.585 RESID 82 (I): N 123.344 123.344 124.528 -1.184 RESID 82 (I): HA 5.397 5.397 4.975 0.422 RESID 82 (I): C 174.521 174.521 174.419 0.102 RESID 82 (I): CA 59.134 59.134 59.991 -0.857 RESID 82 (I): CB 40.967 40.967 41.212 -0.245 RESID 82 (I): H 9.071 9.071 9.151 -0.080 RESID 83 (N): N 116.447 116.447 120.938 -4.491 RESID 83 (N): HA 4.842 4.842 4.978 -0.136 RESID 83 (N): C 174.566 174.566 173.421 1.145 RESID 83 (N): CA 53.128 53.128 51.717 1.411 RESID 83 (N): CB 43.074 43.074 40.560 2.514 RESID 83 (N): H 8.494 8.494 8.866 -0.372 RESID 84 (L): N 123.786 123.786 120.225 3.561 RESID 84 (L): HA 4.720 4.720 4.561 0.159 RESID 84 (L): C 180.969 180.969 179.083 1.886 RESID 84 (L): CA 56.357 56.357 55.263 1.094 RESID 84 (L): CB 41.319 41.319 41.249 0.070 RESID 84 (L): H 9.414 9.414 8.815 0.599 RESID 85 (A): N 127.577 127.577 125.116 2.461 RESID 85 (A): HA 4.048 4.048 4.284 -0.236 RESID 85 (A): C 177.932 177.932 176.630 1.302 RESID 85 (A): CA 56.349 56.349 54.224 2.124 RESID 85 (A): CB 17.987 17.987 18.861 -0.874 RESID 85 (A): H 9.279 9.279 8.276 1.003 RESID 86 (A): N 116.071 116.071 116.922 -0.851 RESID 86 (A): HA 4.411 4.411 4.418 -0.007 RESID 86 (A): C 176.153 176.153 176.346 -0.193 RESID 86 (A): CA 51.729 51.729 52.093 -0.364 RESID 86 (A): CB 19.310 19.310 19.835 -0.525 RESID 86 (A): H 8.687 8.687 8.168 0.519 RESID 87 (E): N 118.959 118.959 119.900 -0.941 RESID 87 (E): HA 4.736 4.736 4.657 0.079 RESID 87 (E): C 171.677 171.677 173.750 -2.073 RESID 87 (E): CA 53.172 53.172 52.942 0.230 RESID 87 (E): CB 29.973 29.973 30.195 -0.222 RESID 87 (E): H 7.901 7.901 7.695 0.206 RESID 88 (P): HA 4.343 4.343 4.505 -0.162 RESID 88 (P): C 177.303 177.303 177.573 -0.270 RESID 88 (P): CA 62.918 62.918 62.991 -0.073 RESID 88 (P): CB 31.898 31.898 32.645 -0.747 RESID 89 (K): N 121.298 121.298 122.842 -1.544 RESID 89 (K): HA 4.227 4.227 4.008 0.219 RESID 89 (K): C 177.690 177.690 176.797 0.893 RESID 89 (K): CA 56.802 56.802 58.673 -1.871 RESID 89 (K): CB 33.504 33.504 32.109 1.395 RESID 89 (K): H 7.973 7.973 8.545 -0.572 RESID 90 (V): N 120.788 120.788 115.457 5.331 RESID 90 (V): HA 3.929 3.929 4.083 -0.154 RESID 90 (V): C 176.170 176.170 175.175 0.995 RESID 90 (V): CA 63.217 63.217 62.839 0.378 RESID 90 (V): CB 32.346 32.346 33.532 -1.186 RESID 90 (V): H 8.216 8.216 8.050 0.166 RESID 91 (N): N 119.438 119.438 118.203 1.235 RESID 91 (N): HA 4.659 4.659 5.053 -0.394 RESID 91 (N): C 175.173 175.173 173.988 1.185 RESID 91 (N): CA 53.037 53.037 52.740 0.296 RESID 91 (N): CB 38.167 38.167 40.872 -2.705 RESID 91 (N): H 8.451 8.451 7.979 0.472 RESID 92 (R): N 120.958 120.958 120.783 0.175 RESID 92 (R): HA 4.237 4.237 4.657 -0.420 RESID 92 (R): C 177.002 177.002 175.913 1.089 RESID 92 (R): CA 56.644 56.644 55.716 0.928 RESID 92 (R): CB 30.526 30.526 30.257 0.269 RESID 92 (R): H 7.978 7.978 8.671 -0.693 RESID 93 (G): N 110.275 110.275 111.570 -1.295 RESID 93 (G): C 174.246 174.246 174.231 0.015 RESID 93 (G): CA 45.384 45.384 45.052 0.332 RESID 93 (G): H 8.604 8.604 8.539 0.065 RESID 94 (K): N 120.750 120.750 118.880 1.870 RESID 94 (K): HA 4.297 4.297 4.470 -0.173 RESID 94 (K): C 176.525 176.525 175.266 1.259 RESID 94 (K): CA 56.044 56.044 56.253 -0.209 RESID 94 (K): CB 33.025 33.025 33.703 -0.678 RESID 94 (K): H 8.113 8.113 8.355 -0.242 RESID 95 (A): N 124.912 124.912 120.532 4.380 RESID 95 (A): HA 4.299 4.299 4.773 -0.474 RESID 95 (A): C 178.325 178.325 175.874 2.451 RESID 95 (A): CA 52.752 52.752 51.596 1.156 RESID 95 (A): CB 19.140 19.140 20.789 -1.649 RESID 95 (A): H 8.367 8.367 7.474 0.893 RESID 96 (G): N 108.328 108.328 107.828 0.500 RESID 96 (G): C 174.096 174.096 174.208 -0.112 RESID 96 (G): CA 45.241 45.241 45.184 0.057 RESID 96 (G): H 8.390 8.390 8.697 -0.307 RESID 97 (V): N 119.774 119.774 118.083 1.691 RESID 97 (V): HA 4.077 4.077 4.217 -0.140 RESID 97 (V): C 176.156 176.156 175.677 0.479 RESID 97 (V): CA 62.299 62.299 62.298 0.001 RESID 97 (V): CB 32.854 32.854 33.995 -1.141 RESID 97 (V): H 7.925 7.925 7.319 0.606 RESID 98 (K): N 126.024 126.024 126.302 -0.278 RESID 98 (K): HA 4.326 4.326 4.568 -0.242 RESID 98 (K): C 176.427 176.427 175.731 0.696 RESID 98 (K): CA 56.101 56.101 56.041 0.060 RESID 98 (K): CB 33.061 33.061 33.262 -0.201 RESID 98 (K): H 8.473 8.473 8.530 -0.057 RESID 99 (R): N 123.644 123.644 119.389 4.255 RESID 99 (R): HA 4.379 4.379 4.512 -0.133 RESID 99 (R): C 176.231 176.231 176.625 -0.394 RESID 99 (R): CA 55.932 55.932 55.121 0.811 RESID 99 (R): CB 31.267 31.267 32.018 -0.751 RESID 99 (R): H 8.464 8.464 7.608 0.856 RESID 100 (S): N 117.863 117.863 118.036 -0.173 RESID 100 (S): HA 4.449 4.449 4.388 0.061 RESID 100 (S): C 174.556 174.556 175.029 -0.473 RESID 100 (S): CA 57.985 57.985 59.786 -1.801 RESID 100 (S): CB 64.167 64.167 63.440 0.727 RESID 100 (S): H 8.516 8.516 8.619 -0.103 RESID 101 (A): N 126.048 126.048 121.014 5.034 RESID 101 (A): HA 4.257 4.257 4.042 0.215 RESID 101 (A): C 178.047 178.047 176.550 1.497 RESID 101 (A): CA 53.348 53.348 53.547 -0.200 RESID 101 (A): CB 18.945 18.945 18.085 0.860 RESID 101 (A): H 8.538 8.538 8.079 0.459 RESID 102 (A): N 121.566 121.566 119.435 2.131 RESID 102 (A): HA 4.225 4.225 4.606 -0.381 RESID 102 (A): C 178.254 178.254 178.251 0.003 RESID 102 (A): CA 53.045 53.045 52.176 0.869 RESID 102 (A): CB 19.043 19.043 19.551 -0.508 RESID 102 (A): H 8.212 8.212 8.140 0.072 RESID 103 (E): N 118.735 118.735 119.039 -0.304 RESID 103 (E): HA 4.201 4.201 4.195 0.006 RESID 103 (E): C 176.516 176.516 177.085 -0.569 RESID 103 (E): CA 56.656 56.656 57.935 -1.279 RESID 103 (E): CB 30.227 30.227 29.161 1.066 RESID 103 (E): H 8.071 8.071 8.870 -0.799 RESID 104 (M): N 120.106 120.106 117.107 2.999 RESID 104 (M): HA 4.326 4.326 4.398 -0.072 RESID 104 (M): C 175.862 175.862 174.950 0.912 RESID 104 (M): CA 55.939 55.939 55.751 0.188 RESID 104 (M): CB 32.999 32.999 32.817 0.182 RESID 104 (M): H 8.073 8.073 7.961 0.112 RESID 105 (Y): N 120.285 120.285 116.639 3.646 RESID 105 (Y): HA 4.653 4.653 4.677 -0.024 RESID 105 (Y): C 175.319 175.319 175.918 -0.599 RESID 105 (Y): CA 57.595 57.595 57.764 -0.169 RESID 105 (Y): CB 38.939 38.939 39.783 -0.844 RESID 105 (Y): H 8.126 8.126 7.570 0.556 N HA C CA CB H RESID 4 (N): -0.706 0.223 1.377 0.056 -0.125 0.171 RESID 5 (V): 1.404 -0.495 1.960 3.605 -1.942 0.973 RESID 6 (T): 3.609 0.115 0.662 -0.570 0.104 0.953 RESID 7 (N): 2.535 0.009 1.117 -0.755 0.420 -0.042 RESID 8 (K): 0.563 -0.026 3.283 1.325 -0.551 0.443 RESID 9 (T): -1.751 0.085 0.690 0.503 -0.203 0.191 RESID 10 (D): -3.059 0.103 -2.802 -0.820 -1.768 -0.009 RESID 11 (P): ----- -0.180 1.728 1.503 0.075 ----- RESID 12 (R): -1.128 -0.426 3.114 1.804 -1.881 -0.290 RESID 13 (S): 2.870 -0.374 3.062 0.331 -1.621 -0.167 RESID 14 (M): 5.772 -0.392 3.442 1.238 -0.960 0.403 RESID 15 (N): -1.681 -0.337 -4.372 -0.333 -3.112 0.262 RESID 16 (S): -9.572 -0.143 -1.885 -2.690 -0.335 -1.121 RESID 17 (R): 0.848 0.320 -0.372 -1.134 -0.062 -0.328 RESID 18 (V): -1.071 0.053 0.620 -0.439 -0.076 0.209 RESID 19 (F): -3.326 0.196 -1.657 1.870 0.137 -0.206 RESID 20 (I): -1.615 -0.275 -1.463 -0.656 1.204 -0.789 RESID 21 (G): 1.299 ----- -0.070 0.753 ----- 0.496 RESID 22 (N): 0.087 0.053 0.160 -0.299 1.085 -1.303 RESID 23 (L): 0.042 -0.756 0.373 -0.709 -0.058 -0.682 RESID 24 (N): 0.992 0.280 0.172 -3.752 -2.924 0.286 RESID 25 (T): 10.443 0.223 0.898 -0.236 -0.263 0.203 RESID 26 (L): 3.354 -0.170 0.968 1.148 -1.028 -0.168 RESID 27 (V): -1.483 -0.177 -0.682 0.121 2.162 -0.805 RESID 28 (V): 1.922 -0.313 -0.506 1.202 -0.944 0.576 RESID 29 (K): 0.660 -0.048 0.612 -0.902 -1.273 0.963 RESID 30 (K): 2.283 -0.420 0.854 3.034 0.791 0.272 RESID 31 (S): -2.251 -0.514 3.342 2.809 -2.011 0.594 RESID 32 (D): 0.342 -0.298 -0.168 1.235 -0.785 -0.956 RESID 33 (V): -0.222 -0.416 2.168 0.671 -0.563 -0.103 RESID 34 (E): 2.633 -0.489 2.777 3.190 0.835 -0.031 RESID 35 (A): 1.493 -0.421 3.133 2.831 -2.236 -0.087 RESID 36 (I): 0.221 -0.366 2.790 1.917 0.254 0.254 RESID 37 (F): -3.510 -0.609 2.123 3.459 -3.210 0.245 RESID 38 (S): 6.858 0.099 -0.087 1.320 -0.765 0.293 RESID 39 (K): 0.550 -0.114 0.888 0.903 0.177 -0.929 RESID 40 (Y): -4.137 -0.315 -0.130 0.966 -1.557 -0.398 RESID 41 (G): 2.729 ----- -1.236 -0.237 ----- 0.151 RESID 42 (K): -3.918 -0.157 0.505 0.426 0.207 -0.439 RESID 43 (I): -0.802 -0.467 0.451 -0.171 0.358 -0.011 RESID 44 (V): 2.288 -0.160 1.390 0.839 -0.559 -0.095 RESID 45 (G): 1.613 ----- -0.242 -0.658 ----- 0.086 RESID 46 (C): 3.191 -0.406 -0.230 0.660 -2.347 -0.205 RESID 47 (S): 3.530 0.064 -0.231 -0.630 0.327 -0.433 RESID 48 (V): -1.290 -0.157 -0.271 0.983 -0.754 0.316 RESID 49 (H): 6.670 -0.335 -0.028 0.424 -1.099 -0.394 RESID 50 (K): 2.022 0.484 -1.521 -0.470 -1.866 -0.298 RESID 51 (G): 3.202 ----- 1.116 -0.581 ----- -0.136 RESID 52 (F): -2.389 -0.377 -1.291 0.838 -0.364 -0.204 RESID 53 (A): 0.597 -0.044 -1.579 -0.814 2.237 0.205 RESID 54 (F): -4.210 -0.106 1.677 -0.446 -0.168 -0.444 RESID 55 (V): -2.725 -0.318 -0.913 0.866 -0.802 -0.583 RESID 56 (Q): 4.025 -0.197 -0.331 0.325 0.206 0.340 RESID 57 (Y): 3.645 -0.057 -1.414 2.214 -1.002 -0.007 RESID 58 (V): -2.227 0.246 0.148 -0.482 0.919 0.631 RESID 59 (N): -0.595 0.320 0.002 -0.326 2.186 -0.162 RESID 60 (E): 4.771 0.117 0.277 -0.745 0.633 -0.101 RESID 61 (R): -0.638 -0.047 0.827 0.908 -0.366 0.301 RESID 62 (N): 0.889 -0.034 -1.643 0.204 0.851 -0.144 RESID 63 (A): -3.108 -0.692 -0.496 0.274 -0.200 -0.496 RESID 64 (R): -3.434 -0.313 1.183 2.083 -0.509 0.404 RESID 65 (A): 2.313 -0.163 1.034 0.470 -0.458 0.274 RESID 66 (A): 3.645 -1.620 -0.151 -0.184 0.237 0.131 RESID 67 (V): -1.772 -0.335 0.207 -0.202 0.289 -0.624 RESID 68 (A): -2.001 -0.159 2.575 0.800 -0.561 -0.010 RESID 69 (G): -1.324 ----- 0.719 1.072 ----- 0.814 RESID 70 (E): -1.733 0.258 1.358 -0.712 -0.562 0.070 RESID 71 (D): -3.061 -0.070 1.635 1.503 1.122 0.453 RESID 72 (G): 0.592 ----- -0.573 0.617 ----- 0.127 RESID 73 (R): 2.692 -0.262 0.354 1.471 0.076 -0.089 RESID 74 (M): 4.547 0.035 0.832 0.461 -1.363 0.391 RESID 75 (I): 1.787 -0.038 -0.344 -0.857 -0.965 -0.218 RESID 76 (A): 2.037 0.051 -0.493 -0.368 -0.100 0.503 RESID 77 (G): -1.088 ----- 0.324 0.912 ----- 0.113 RESID 78 (Q): -1.253 0.080 -0.760 -0.154 0.459 -0.392 RESID 79 (V): -3.538 -0.476 0.020 -0.910 -0.162 0.032 RESID 80 (L): 1.895 -0.418 0.176 2.619 -1.034 0.529 RESID 81 (D): 1.788 -0.071 -0.026 -0.893 0.161 -0.585 RESID 82 (I): -1.184 0.422 0.102 -0.857 -0.245 -0.080 RESID 83 (N): -4.491 -0.136 1.145 1.411 2.514 -0.372 RESID 84 (L): 3.561 0.159 1.886 1.094 0.070 0.599 RESID 85 (A): 2.461 -0.236 1.302 2.124 -0.874 1.003 RESID 86 (A): -0.851 -0.007 -0.193 -0.364 -0.525 0.519 RESID 87 (E): -0.941 0.079 -2.073 0.230 -0.222 0.206 RESID 88 (P): ----- -0.162 -0.270 -0.073 -0.747 ----- RESID 89 (K): -1.544 0.219 0.893 -1.871 1.395 -0.572 RESID 90 (V): 5.331 -0.154 0.995 0.378 -1.186 0.166 RESID 91 (N): 1.235 -0.394 1.185 0.296 -2.705 0.472 RESID 92 (R): 0.175 -0.420 1.089 0.928 0.269 -0.693 RESID 93 (G): -1.295 ----- 0.015 0.332 ----- 0.065 RESID 94 (K): 1.870 -0.173 1.259 -0.209 -0.678 -0.242 RESID 95 (A): 4.380 -0.474 2.451 1.156 -1.649 0.893 RESID 96 (G): 0.500 ----- -0.112 0.057 ----- -0.307 RESID 97 (V): 1.691 -0.140 0.479 0.001 -1.141 0.606 RESID 98 (K): -0.278 -0.242 0.696 0.060 -0.201 -0.057 RESID 99 (R): 4.255 -0.133 -0.394 0.811 -0.751 0.856 RESID 100 (S): -0.173 0.061 -0.473 -1.801 0.727 -0.103 RESID 101 (A): 5.034 0.215 1.497 -0.200 0.860 0.459 RESID 102 (A): 2.131 -0.381 0.003 0.869 -0.508 0.072 RESID 103 (E): -0.304 0.006 -0.569 -1.279 1.066 -0.799 RESID 104 (M): 2.999 -0.072 0.912 0.188 0.182 0.112 RESID 105 (Y): 3.646 -0.024 -0.599 -0.169 -0.844 0.556 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 100 Average Difference: -0.628 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 112 Average Difference: 0.107 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.426 ppm Count: 103 Average Difference: -0.390 +/- 1.378 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 103 Average Difference: -0.386 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 94 Average Difference: 0.356 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 100 Average Difference: -0.025 +/- 0.480 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.557 -0.004 RESID 3 (S): C 173.408 173.408 175.651 -2.243 RESID 3 (S): CA 58.273 58.273 56.766 1.507 RESID 3 (S): CB 63.940 63.940 64.350 -0.410 RESID 4 (N): N 120.235 120.235 120.229 0.006 RESID 4 (N): HA 5.217 5.217 5.027 0.190 RESID 4 (N): C 176.243 176.243 175.157 1.086 RESID 4 (N): CA 53.044 53.044 53.517 -0.473 RESID 4 (N): CB 38.732 38.732 38.526 0.206 RESID 4 (N): H 8.774 8.774 8.657 0.117 RESID 5 (V): N 122.554 122.554 120.467 2.087 RESID 5 (V): HA 3.769 3.769 4.174 -0.405 RESID 5 (V): C 177.223 177.223 175.409 1.814 RESID 5 (V): CA 65.811 65.811 62.815 2.996 RESID 5 (V): CB 30.874 30.874 32.618 -1.744 RESID 5 (V): H 8.315 8.315 7.280 1.035 RESID 6 (T): N 118.503 118.503 115.035 3.468 RESID 6 (T): HA 4.678 4.678 4.570 0.108 RESID 6 (T): C 174.350 174.350 173.636 0.714 RESID 6 (T): CA 60.560 60.560 61.708 -1.148 RESID 6 (T): CB 69.833 69.833 69.744 0.089 RESID 6 (T): H 9.394 9.394 8.368 1.026 RESID 7 (N): N 120.872 120.872 117.935 2.937 RESID 7 (N): HA 4.556 4.556 4.512 0.044 RESID 7 (N): C 176.866 176.866 175.789 1.077 RESID 7 (N): CA 51.897 51.897 52.489 -0.592 RESID 7 (N): CB 38.082 38.082 37.619 0.463 RESID 7 (N): H 7.976 7.976 8.046 -0.070 RESID 8 (K): N 121.728 121.728 121.522 0.206 RESID 8 (K): HA 4.256 4.256 4.300 -0.044 RESID 8 (K): C 180.142 180.142 176.911 3.231 RESID 8 (K): CA 58.200 58.200 57.242 0.958 RESID 8 (K): CB 32.292 32.292 32.778 -0.486 RESID 8 (K): H 8.572 8.572 8.110 0.462 RESID 9 (T): N 110.858 110.858 113.602 -2.744 RESID 9 (T): HA 4.463 4.463 4.405 0.058 RESID 9 (T): C 174.485 174.485 173.712 0.773 RESID 9 (T): CA 61.246 61.246 60.662 0.584 RESID 9 (T): CB 69.039 69.039 69.383 -0.344 RESID 9 (T): H 8.691 8.691 8.519 0.172 RESID 10 (D): N 121.014 121.014 124.096 -3.082 RESID 10 (D): HA 4.825 4.825 4.725 0.100 RESID 10 (D): C 173.946 173.946 176.686 -2.740 RESID 10 (D): CA 52.564 52.564 53.439 -0.875 RESID 10 (D): CB 39.601 39.601 41.376 -1.775 RESID 10 (D): H 7.907 7.907 7.915 -0.008 RESID 11 (P): HA 4.155 4.155 4.374 -0.219 RESID 11 (P): C 178.421 178.421 176.530 1.891 RESID 11 (P): CA 66.241 66.241 64.624 1.617 RESID 11 (P): CB 32.198 32.198 32.100 0.098 RESID 12 (R): N 116.361 116.361 116.585 -0.224 RESID 12 (R): HA 4.092 4.092 4.541 -0.449 RESID 12 (R): C 180.446 180.446 177.140 3.306 RESID 12 (R): CA 59.535 59.535 57.407 2.128 RESID 12 (R): CB 29.250 29.250 31.189 -1.939 RESID 12 (R): H 7.940 7.940 8.085 -0.145 RESID 13 (S): N 119.379 119.379 116.210 3.169 RESID 13 (S): HA 4.052 4.052 4.510 -0.458 RESID 13 (S): C 178.762 178.762 175.526 3.236 RESID 13 (S): CA 61.529 61.529 61.824 -0.295 RESID 13 (S): CB 61.778 61.778 63.381 -1.603 RESID 13 (S): H 8.143 8.143 8.187 -0.044 RESID 14 (M): N 120.327 120.327 115.672 4.655 RESID 14 (M): HA 4.097 4.097 4.423 -0.327 RESID 14 (M): C 178.576 178.576 175.349 3.227 RESID 14 (M): CA 58.293 58.293 57.387 0.906 RESID 14 (M): CB 31.813 31.813 33.035 -1.222 RESID 14 (M): H 8.238 8.238 7.772 0.466 RESID 15 (N): N 115.378 115.378 116.882 -1.504 RESID 15 (N): HA 4.625 4.625 4.829 -0.204 RESID 15 (N): C 172.556 172.556 176.611 -4.055 RESID 15 (N): CA 54.029 54.029 54.491 -0.462 RESID 15 (N): CB 38.650 38.650 40.512 -1.862 RESID 15 (N): H 7.968 7.968 7.535 0.433 RESID 16 (S): N 106.215 106.215 115.111 -8.896 RESID 16 (S): HA 4.495 4.495 4.648 -0.153 RESID 16 (S): C 172.121 172.121 173.652 -1.531 RESID 16 (S): CA 56.785 56.785 59.004 -2.219 RESID 16 (S): CB 63.428 63.428 63.683 -0.255 RESID 16 (S): H 7.253 7.253 7.769 -0.516 RESID 17 (R): N 123.348 123.348 122.549 0.799 RESID 17 (R): HA 5.592 5.592 5.264 0.328 RESID 17 (R): C 174.491 174.491 174.544 -0.053 RESID 17 (R): CA 54.379 54.379 55.583 -1.204 RESID 17 (R): CB 32.909 32.909 33.281 -0.372 RESID 17 (R): H 7.405 7.405 7.491 -0.086 RESID 18 (V): N 122.328 122.328 122.613 -0.285 RESID 18 (V): HA 4.709 4.709 4.619 0.090 RESID 18 (V): C 174.863 174.863 174.282 0.581 RESID 18 (V): CA 60.657 60.657 61.575 -0.918 RESID 18 (V): CB 34.302 34.302 35.148 -0.846 RESID 18 (V): H 9.260 9.260 8.997 0.263 RESID 19 (F): N 126.010 126.010 128.585 -2.575 RESID 19 (F): HA 4.466 4.466 4.336 0.130 RESID 19 (F): C 171.967 171.967 173.743 -1.776 RESID 19 (F): CA 57.109 57.109 55.298 1.811 RESID 19 (F): CB 41.023 41.023 41.412 -0.389 RESID 19 (F): H 9.159 9.159 9.263 -0.104 RESID 20 (I): N 126.422 126.422 127.323 -0.901 RESID 20 (I): HA 3.861 3.861 4.081 -0.220 RESID 20 (I): C 173.050 173.050 174.328 -1.278 RESID 20 (I): CA 59.348 59.348 59.937 -0.589 RESID 20 (I): CB 39.200 39.200 38.245 0.955 RESID 20 (I): H 7.716 7.716 8.365 -0.649 RESID 21 (G): N 113.182 113.182 111.598 1.584 RESID 21 (G): C 173.769 173.769 173.932 -0.163 RESID 21 (G): CA 43.860 43.860 43.204 0.656 RESID 21 (G): H 8.550 8.550 8.049 0.501 RESID 22 (N): N 116.072 116.072 115.648 0.424 RESID 22 (N): HA 4.347 4.347 4.341 0.006 RESID 22 (N): C 174.205 174.205 173.913 0.292 RESID 22 (N): CA 53.433 53.433 53.686 -0.253 RESID 22 (N): CB 38.826 38.826 37.717 1.109 RESID 22 (N): H 7.291 7.291 8.592 -1.301 RESID 23 (L): N 118.873 118.873 118.922 -0.049 RESID 23 (L): HA 3.928 3.928 4.658 -0.730 RESID 23 (L): C 176.551 176.551 176.291 0.260 RESID 23 (L): CA 52.665 52.665 53.535 -0.870 RESID 23 (L): CB 44.349 44.349 44.160 0.189 RESID 23 (L): H 7.279 7.279 7.869 -0.590 RESID 24 (N): N 124.260 124.260 123.936 0.324 RESID 24 (N): HA 4.759 4.759 4.507 0.252 RESID 24 (N): C 175.831 175.831 175.960 -0.129 RESID 24 (N): CA 51.640 51.640 55.399 -3.759 RESID 24 (N): CB 35.555 35.555 38.631 -3.076 RESID 24 (N): H 9.075 9.075 8.797 0.278 RESID 25 (T): N 118.101 118.101 105.254 12.847 RESID 25 (T): HA 4.377 4.377 4.012 0.365 RESID 25 (T): C 175.286 175.286 174.128 1.158 RESID 25 (T): CA 63.324 63.324 63.666 -0.342 RESID 25 (T): CB 67.439 67.439 67.565 -0.126 RESID 25 (T): H 8.226 8.226 8.090 0.136 RESID 26 (L): N 121.285 121.285 119.536 1.749 RESID 26 (L): HA 4.311 4.311 4.385 -0.074 RESID 26 (L): C 178.244 178.244 177.663 0.581 RESID 26 (L): CA 57.314 57.314 56.962 0.352 RESID 26 (L): CB 41.328 41.328 41.644 -0.316 RESID 26 (L): H 7.670 7.670 8.070 -0.400 RESID 27 (V): N 114.562 114.562 116.467 -1.905 RESID 27 (V): HA 4.047 4.047 4.247 -0.200 RESID 27 (V): C 175.200 175.200 176.026 -0.826 RESID 27 (V): CA 63.031 63.031 62.766 0.265 RESID 27 (V): CB 35.182 35.182 33.265 1.917 RESID 27 (V): H 6.790 6.790 7.530 -0.740 RESID 28 (V): N 121.996 121.996 121.456 0.540 RESID 28 (V): HA 3.859 3.859 4.213 -0.354 RESID 28 (V): C 174.352 174.352 174.712 -0.360 RESID 28 (V): CA 63.192 63.192 60.703 2.489 RESID 28 (V): CB 31.941 31.941 33.055 -1.114 RESID 28 (V): H 8.276 8.276 7.724 0.552 RESID 29 (K): N 124.228 124.228 124.538 -0.310 RESID 29 (K): HA 4.602 4.602 4.731 -0.129 RESID 29 (K): C 177.959 177.959 176.567 1.392 RESID 29 (K): CA 53.646 53.646 54.815 -1.169 RESID 29 (K): CB 34.395 34.395 36.005 -1.610 RESID 29 (K): H 8.925 8.925 8.145 0.780 RESID 30 (K): N 123.350 123.350 121.024 2.326 RESID 30 (K): HA 3.654 3.654 3.949 -0.295 RESID 30 (K): C 177.639 177.639 177.088 0.551 RESID 30 (K): CA 61.400 61.400 59.137 2.263 RESID 30 (K): CB 32.649 32.649 31.951 0.698 RESID 30 (K): H 8.993 8.993 8.634 0.359 RESID 31 (S): N 111.465 111.465 111.220 0.245 RESID 31 (S): HA 4.167 4.167 4.721 -0.554 RESID 31 (S): C 177.617 177.617 175.171 2.446 RESID 31 (S): CA 61.389 61.389 58.702 2.687 RESID 31 (S): CB 61.533 61.533 63.546 -2.013 RESID 31 (S): H 8.669 8.669 8.095 0.574 RESID 32 (D): N 122.187 122.187 122.743 -0.556 RESID 32 (D): HA 4.520 4.520 4.794 -0.274 RESID 32 (D): C 178.194 178.194 178.666 -0.472 RESID 32 (D): CA 57.188 57.188 56.195 0.993 RESID 32 (D): CB 41.847 41.847 42.016 -0.169 RESID 32 (D): H 7.141 7.141 8.062 -0.921 RESID 33 (V): N 120.138 120.138 120.369 -0.231 RESID 33 (V): HA 3.461 3.461 3.889 -0.428 RESID 33 (V): C 178.624 178.624 176.654 1.970 RESID 33 (V): CA 67.374 67.374 66.523 0.851 RESID 33 (V): CB 31.285 31.285 31.819 -0.534 RESID 33 (V): H 7.956 7.956 8.302 -0.346 RESID 34 (E): N 118.717 118.717 116.136 2.581 RESID 34 (E): HA 3.754 3.754 4.245 -0.491 RESID 34 (E): C 178.701 178.701 176.064 2.637 RESID 34 (E): CA 60.505 60.505 57.202 3.303 RESID 34 (E): CB 29.344 29.344 28.760 0.584 RESID 34 (E): H 8.637 8.637 8.275 0.362 RESID 35 (A): N 121.541 121.541 120.207 1.334 RESID 35 (A): HA 4.149 4.149 4.497 -0.348 RESID 35 (A): C 180.483 180.483 177.594 2.889 RESID 35 (A): CA 55.516 55.516 53.094 2.422 RESID 35 (A): CB 18.048 18.048 19.819 -1.771 RESID 35 (A): H 7.823 7.823 7.985 -0.162 RESID 36 (I): N 117.449 117.449 117.306 0.143 RESID 36 (I): HA 3.663 3.663 4.131 -0.468 RESID 36 (I): C 178.665 178.665 176.336 2.329 RESID 36 (I): CA 64.811 64.811 62.729 2.082 RESID 36 (I): CB 39.790 39.790 39.536 0.254 RESID 36 (I): H 7.773 7.773 7.612 0.161 RESID 37 (F): N 113.524 113.524 117.576 -4.052 RESID 37 (F): HA 4.358 4.358 4.959 -0.601 RESID 37 (F): C 179.593 179.593 177.639 1.954 RESID 37 (F): CA 62.680 62.680 59.304 3.376 RESID 37 (F): CB 37.210 37.210 40.342 -3.132 RESID 37 (F): H 8.566 8.566 8.235 0.331 RESID 38 (S): N 122.025 122.025 115.038 6.987 RESID 38 (S): HA 4.821 4.821 4.706 0.115 RESID 38 (S): C 175.439 175.439 175.409 0.030 RESID 38 (S): CA 61.519 61.519 59.760 1.759 RESID 38 (S): CB 62.765 62.765 62.876 -0.111 RESID 38 (S): H 8.834 8.834 8.539 0.295 RESID 39 (K): N 119.387 119.387 117.811 1.576 RESID 39 (K): HA 3.961 3.961 4.075 -0.114 RESID 39 (K): C 177.064 177.064 176.321 0.743 RESID 39 (K): CA 58.279 58.279 57.563 0.716 RESID 39 (K): CB 31.586 31.586 31.535 0.051 RESID 39 (K): H 7.054 7.054 7.983 -0.929 RESID 40 (Y): N 114.433 114.433 118.636 -4.203 RESID 40 (Y): HA 4.277 4.277 4.593 -0.316 RESID 40 (Y): C 174.842 174.842 174.939 -0.097 RESID 40 (Y): CA 58.850 58.850 57.920 0.930 RESID 40 (Y): CB 38.427 38.427 40.014 -1.587 RESID 40 (Y): H 6.956 6.956 7.403 -0.447 RESID 41 (G): N 106.514 106.514 103.882 2.632 RESID 41 (G): C 170.573 170.573 171.818 -1.245 RESID 41 (G): CA 44.556 44.556 44.884 -0.328 RESID 41 (G): H 7.428 7.428 7.378 0.050 RESID 42 (K): N 117.788 117.788 122.077 -4.289 RESID 42 (K): HA 4.197 4.197 4.319 -0.122 RESID 42 (K): C 176.536 176.536 176.046 0.490 RESID 42 (K): CA 57.136 57.136 56.649 0.487 RESID 42 (K): CB 32.967 32.967 32.754 0.213 RESID 42 (K): H 8.034 8.034 8.477 -0.443 RESID 43 (I): N 127.104 127.104 127.213 -0.109 RESID 43 (I): HA 4.024 4.024 4.485 -0.461 RESID 43 (I): C 176.993 176.993 176.677 0.316 RESID 43 (I): CA 61.380 61.380 61.681 -0.301 RESID 43 (I): CB 38.913 38.913 38.501 0.412 RESID 43 (I): H 8.711 8.711 8.710 0.001 RESID 44 (V): N 121.993 121.993 119.372 2.621 RESID 44 (V): HA 4.364 4.364 4.532 -0.168 RESID 44 (V): C 176.853 176.853 175.616 1.237 RESID 44 (V): CA 61.858 61.858 61.208 0.650 RESID 44 (V): CB 32.552 32.552 33.224 -0.672 RESID 44 (V): H 8.711 8.711 8.859 -0.148 RESID 45 (G): N 109.507 109.507 108.144 1.363 RESID 45 (G): C 171.266 171.266 171.871 -0.605 RESID 45 (G): CA 45.009 45.009 45.697 -0.688 RESID 45 (G): H 7.530 7.530 7.547 -0.017 RESID 46 (C): N 124.546 124.546 118.400 6.146 RESID 46 (C): HA 5.031 5.031 5.582 -0.551 RESID 46 (C): C 172.073 172.073 172.517 -0.444 RESID 46 (C): CA 57.963 57.963 56.270 1.693 RESID 46 (C): CB 28.342 28.342 31.474 -3.132 RESID 46 (C): H 8.982 8.982 9.317 -0.335 RESID 47 (S): N 122.933 122.933 115.419 7.514 RESID 47 (S): HA 4.908 4.908 4.708 0.200 RESID 47 (S): C 171.849 171.849 172.066 -0.217 RESID 47 (S): CA 56.585 56.585 57.597 -1.012 RESID 47 (S): CB 65.733 65.733 65.656 0.077 RESID 47 (S): H 8.569 8.569 8.994 -0.425 RESID 48 (V): N 121.588 121.588 122.637 -1.049 RESID 48 (V): HA 4.138 4.138 4.293 -0.155 RESID 48 (V): C 173.991 173.991 174.979 -0.988 RESID 48 (V): CA 62.310 62.310 60.976 1.334 RESID 48 (V): CB 33.924 33.924 34.783 -0.859 RESID 48 (V): H 8.565 8.565 8.488 0.077 RESID 49 (H): N 130.308 130.308 124.020 6.288 RESID 49 (H): HA 4.432 4.432 4.707 -0.275 RESID 49 (H): C 173.950 173.950 173.609 0.341 RESID 49 (H): CA 54.651 54.651 53.807 0.844 RESID 49 (H): CB 31.553 31.553 32.415 -0.862 RESID 49 (H): H 8.441 8.441 8.791 -0.350 RESID 50 (K): N 121.937 121.937 120.196 1.741 RESID 50 (K): HA 4.460 4.460 3.980 0.480 RESID 50 (K): C 175.528 175.528 177.162 -1.634 RESID 50 (K): CA 56.289 56.289 57.034 -0.745 RESID 50 (K): CB 30.478 30.478 32.114 -1.636 RESID 50 (K): H 7.926 7.926 8.259 -0.333 RESID 51 (G): N 114.868 114.868 111.295 3.573 RESID 51 (G): C 174.253 174.253 173.210 1.043 RESID 51 (G): CA 45.520 45.520 46.022 -0.502 RESID 51 (G): H 8.644 8.644 8.488 0.156 RESID 52 (F): N 112.790 112.790 115.244 -2.454 RESID 52 (F): HA 5.248 5.248 5.632 -0.384 RESID 52 (F): C 171.606 171.606 172.910 -1.304 RESID 52 (F): CA 55.230 55.230 54.296 0.934 RESID 52 (F): CB 41.045 41.045 41.529 -0.484 RESID 52 (F): H 7.005 7.005 7.191 -0.186 RESID 53 (A): N 119.858 119.858 119.399 0.459 RESID 53 (A): HA 4.835 4.835 4.953 -0.118 RESID 53 (A): C 173.030 173.030 174.621 -1.591 RESID 53 (A): CA 50.346 50.346 51.022 -0.676 RESID 53 (A): CB 24.733 24.733 22.533 2.200 RESID 53 (A): H 8.724 8.724 8.538 0.186 RESID 54 (F): N 112.158 112.158 116.179 -4.021 RESID 54 (F): HA 5.580 5.580 5.660 -0.080 RESID 54 (F): C 175.765 175.765 174.120 1.645 RESID 54 (F): CA 56.604 56.604 57.102 -0.499 RESID 54 (F): CB 44.294 44.294 44.512 -0.218 RESID 54 (F): H 8.764 8.764 9.122 -0.358 RESID 55 (V): N 118.628 118.628 120.939 -2.311 RESID 55 (V): HA 4.212 4.212 4.504 -0.292 RESID 55 (V): C 172.807 172.807 173.689 -0.882 RESID 55 (V): CA 61.877 61.877 61.010 0.867 RESID 55 (V): CB 34.953 34.953 35.746 -0.793 RESID 55 (V): H 8.310 8.310 8.932 -0.622 RESID 56 (Q): N 128.402 128.402 124.393 4.009 RESID 56 (Q): HA 4.565 4.565 4.753 -0.188 RESID 56 (Q): C 173.894 173.894 174.189 -0.295 RESID 56 (Q): CA 54.213 54.213 53.861 0.352 RESID 56 (Q): CB 32.106 32.106 31.850 0.256 RESID 56 (Q): H 9.253 9.253 8.837 0.416 RESID 57 (Y): N 127.617 127.617 124.111 3.506 RESID 57 (Y): HA 5.281 5.281 5.394 -0.113 RESID 57 (Y): C 175.610 175.610 176.947 -1.337 RESID 57 (Y): CA 58.691 58.691 56.435 2.256 RESID 57 (Y): CB 40.069 40.069 40.988 -0.919 RESID 57 (Y): H 8.919 8.919 8.993 -0.074 RESID 58 (V): N 116.705 116.705 118.832 -2.127 RESID 58 (V): HA 4.113 4.113 3.872 0.241 RESID 58 (V): C 175.860 175.860 175.768 0.092 RESID 58 (V): CA 64.029 64.029 64.452 -0.423 RESID 58 (V): CB 33.049 33.049 32.160 0.889 RESID 58 (V): H 9.458 9.458 8.778 0.680 RESID 59 (N): N 112.563 112.563 113.612 -1.049 RESID 59 (N): HA 5.150 5.150 4.839 0.311 RESID 59 (N): C 174.483 174.483 174.648 -0.165 RESID 59 (N): CA 51.952 51.952 52.387 -0.435 RESID 59 (N): CB 42.177 42.177 39.916 2.261 RESID 59 (N): H 7.230 7.230 7.411 -0.181 RESID 60 (E): N 124.320 124.320 119.714 4.606 RESID 60 (E): HA 4.315 4.315 4.208 0.107 RESID 60 (E): C 178.202 178.202 177.823 0.379 RESID 60 (E): CA 58.781 58.781 59.466 -0.685 RESID 60 (E): CB 30.378 30.378 29.724 0.654 RESID 60 (E): H 8.807 8.807 8.899 -0.092 RESID 61 (R): N 118.347 118.347 119.069 -0.722 RESID 61 (R): HA 3.990 3.990 4.028 -0.038 RESID 61 (R): C 179.341 179.341 178.506 0.835 RESID 61 (R): CA 59.467 59.467 58.600 0.867 RESID 61 (R): CB 29.401 29.401 29.744 -0.343 RESID 61 (R): H 8.620 8.620 8.319 0.301 RESID 62 (N): N 118.085 118.085 117.161 0.924 RESID 62 (N): HA 4.277 4.277 4.321 -0.044 RESID 62 (N): C 174.852 174.852 176.519 -1.667 RESID 62 (N): CA 56.465 56.465 56.181 0.284 RESID 62 (N): CB 39.007 39.007 38.175 0.833 RESID 62 (N): H 7.781 7.781 7.947 -0.166 RESID 63 (A): N 119.580 119.580 123.057 -3.477 RESID 63 (A): HA 3.748 3.748 4.428 -0.680 RESID 63 (A): C 178.862 178.862 179.346 -0.484 RESID 63 (A): CA 54.961 54.961 54.774 0.187 RESID 63 (A): CB 18.541 18.541 18.745 -0.204 RESID 63 (A): H 6.775 6.775 7.301 -0.526 RESID 64 (R): N 114.991 114.991 118.347 -3.356 RESID 64 (R): HA 3.840 3.840 4.154 -0.314 RESID 64 (R): C 179.776 179.776 178.634 1.142 RESID 64 (R): CA 60.182 60.182 57.927 2.255 RESID 64 (R): CB 29.247 29.247 29.675 -0.428 RESID 64 (R): H 8.737 8.737 8.427 0.310 RESID 65 (A): N 123.698 123.698 121.367 2.331 RESID 65 (A): HA 4.127 4.127 4.285 -0.158 RESID 65 (A): C 179.561 179.561 178.518 1.043 RESID 65 (A): CA 54.948 54.948 54.501 0.447 RESID 65 (A): CB 17.891 17.891 18.345 -0.454 RESID 65 (A): H 7.820 7.820 7.562 0.258 RESID 66 (A): N 123.811 123.811 120.068 3.743 RESID 66 (A): HA 2.067 2.067 3.661 -1.594 RESID 66 (A): C 179.260 179.260 179.210 0.050 RESID 66 (A): CA 54.309 54.309 54.382 -0.073 RESID 66 (A): CB 19.308 19.308 19.122 0.186 RESID 66 (A): H 7.538 7.538 7.403 0.135 RESID 67 (V): N 116.571 116.571 118.396 -1.825 RESID 67 (V): HA 3.355 3.355 3.693 -0.338 RESID 67 (V): C 177.744 177.744 177.533 0.211 RESID 67 (V): CA 66.530 66.530 66.793 -0.263 RESID 67 (V): CB 31.967 31.967 31.670 0.297 RESID 67 (V): H 7.612 7.612 8.303 -0.691 RESID 68 (A): N 118.239 118.239 120.165 -1.926 RESID 68 (A): HA 4.121 4.121 4.304 -0.183 RESID 68 (A): C 180.749 180.749 178.155 2.594 RESID 68 (A): CA 54.352 54.352 53.483 0.869 RESID 68 (A): CB 18.097 18.097 18.686 -0.589 RESID 68 (A): H 7.549 7.549 7.547 0.002 RESID 69 (G): N 103.748 103.748 105.225 -1.477 RESID 69 (G): C 175.627 175.627 174.947 0.680 RESID 69 (G): CA 46.086 46.086 45.045 1.041 RESID 69 (G): H 8.135 8.135 7.312 0.823 RESID 70 (E): N 114.571 114.571 116.354 -1.783 RESID 70 (E): HA 4.632 4.632 4.372 0.260 RESID 70 (E): C 176.392 176.392 175.054 1.338 RESID 70 (E): CA 55.198 55.198 55.896 -0.698 RESID 70 (E): CB 31.372 31.372 31.914 -0.542 RESID 70 (E): H 7.653 7.653 7.590 0.063 RESID 71 (D): N 118.127 118.127 121.118 -2.991 RESID 71 (D): HA 4.285 4.285 4.355 -0.070 RESID 71 (D): C 178.699 178.699 177.055 1.644 RESID 71 (D): CA 57.542 57.542 56.017 1.525 RESID 71 (D): CB 41.370 41.370 40.224 1.146 RESID 71 (D): H 8.026 8.026 7.570 0.456 RESID 72 (G): N 114.353 114.353 113.786 0.567 RESID 72 (G): C 173.792 173.792 174.370 -0.578 RESID 72 (G): CA 45.759 45.759 45.135 0.624 RESID 72 (G): H 8.292 8.292 8.168 0.124 RESID 73 (R): N 121.996 121.996 118.769 3.227 RESID 73 (R): HA 4.186 4.186 4.428 -0.242 RESID 73 (R): C 175.188 175.188 174.757 0.431 RESID 73 (R): CA 56.476 56.476 54.921 1.555 RESID 73 (R): CB 31.319 31.319 31.205 0.114 RESID 73 (R): H 7.981 7.981 7.898 0.083 RESID 74 (M): N 125.120 125.120 120.573 4.547 RESID 74 (M): HA 4.795 4.795 4.660 0.135 RESID 74 (M): C 175.727 175.727 174.830 0.897 RESID 74 (M): CA 55.054 55.054 54.620 0.435 RESID 74 (M): CB 33.076 33.076 34.370 -1.294 RESID 74 (M): H 8.710 8.710 8.301 0.409 RESID 75 (I): N 127.530 127.530 125.808 1.722 RESID 75 (I): HA 4.387 4.387 4.425 -0.038 RESID 75 (I): C 175.277 175.277 175.625 -0.348 RESID 75 (I): CA 59.731 59.731 60.568 -0.837 RESID 75 (I): CB 40.407 40.407 41.351 -0.944 RESID 75 (I): H 8.583 8.583 8.764 -0.181 RESID 76 (A): N 132.166 132.166 130.169 1.997 RESID 76 (A): HA 4.032 4.032 3.992 0.040 RESID 76 (A): C 177.206 177.206 177.707 -0.501 RESID 76 (A): CA 52.872 52.872 53.240 -0.368 RESID 76 (A): CB 17.248 17.248 17.346 -0.098 RESID 76 (A): H 9.540 9.540 9.045 0.495 RESID 77 (G): N 101.685 101.685 102.814 -1.129 RESID 77 (G): C 174.206 174.206 173.881 0.325 RESID 77 (G): CA 45.767 45.767 44.873 0.894 RESID 77 (G): H 8.446 8.446 8.344 0.102 RESID 78 (Q): N 118.947 118.947 120.148 -1.201 RESID 78 (Q): HA 4.731 4.731 4.655 0.076 RESID 78 (Q): C 174.047 174.047 174.829 -0.782 RESID 78 (Q): CA 54.261 54.261 54.439 -0.178 RESID 78 (Q): CB 32.104 32.104 31.672 0.431 RESID 78 (Q): H 7.708 7.708 8.107 -0.399 RESID 79 (V): N 123.383 123.383 126.923 -3.540 RESID 79 (V): HA 4.014 4.014 4.470 -0.456 RESID 79 (V): C 176.348 176.348 176.335 0.013 RESID 79 (V): CA 62.668 62.668 63.643 -0.975 RESID 79 (V): CB 32.129 32.129 32.286 -0.157 RESID 79 (V): H 8.570 8.570 8.535 0.035 RESID 80 (L): N 128.544 128.544 127.038 1.506 RESID 80 (L): HA 4.308 4.308 4.691 -0.383 RESID 80 (L): C 176.522 176.522 176.350 0.172 RESID 80 (L): CA 55.901 55.901 53.388 2.514 RESID 80 (L): CB 42.899 42.899 43.903 -1.004 RESID 80 (L): H 9.002 9.002 8.475 0.527 RESID 81 (D): N 124.135 124.135 121.949 2.186 RESID 81 (D): HA 5.221 5.221 5.290 -0.069 RESID 81 (D): C 174.660 174.660 174.981 -0.321 RESID 81 (D): CA 52.987 52.987 54.027 -1.040 RESID 81 (D): CB 42.767 42.767 42.282 0.485 RESID 81 (D): H 7.718 7.718 8.331 -0.613 RESID 82 (I): N 123.344 123.344 123.213 0.131 RESID 82 (I): HA 5.397 5.397 4.784 0.613 RESID 82 (I): C 174.521 174.521 174.866 -0.345 RESID 82 (I): CA 59.134 59.134 59.798 -0.664 RESID 82 (I): CB 40.967 40.967 40.670 0.297 RESID 82 (I): H 9.071 9.071 8.831 0.240 RESID 83 (N): N 116.447 116.447 123.398 -6.951 RESID 83 (N): HA 4.842 4.842 4.993 -0.151 RESID 83 (N): C 174.566 174.566 173.416 1.150 RESID 83 (N): CA 53.128 53.128 51.967 1.161 RESID 83 (N): CB 43.074 43.074 42.228 0.846 RESID 83 (N): H 8.494 8.494 8.687 -0.193 RESID 84 (L): N 123.786 123.786 124.344 -0.558 RESID 84 (L): HA 4.720 4.720 4.360 0.360 RESID 84 (L): C 180.969 180.969 178.014 2.955 RESID 84 (L): CA 56.357 56.357 55.819 0.538 RESID 84 (L): CB 41.319 41.319 42.234 -0.916 RESID 84 (L): H 9.414 9.414 8.806 0.608 RESID 85 (A): N 127.577 127.577 129.346 -1.769 RESID 85 (A): HA 4.048 4.048 4.250 -0.202 RESID 85 (A): C 177.932 177.932 176.659 1.273 RESID 85 (A): CA 56.349 56.349 54.422 1.927 RESID 85 (A): CB 17.987 17.987 19.006 -1.019 RESID 85 (A): H 9.279 9.279 8.196 1.083 RESID 86 (A): N 116.071 116.071 117.170 -1.099 RESID 86 (A): HA 4.411 4.411 4.403 0.008 RESID 86 (A): C 176.153 176.153 176.567 -0.414 RESID 86 (A): CA 51.729 51.729 52.011 -0.282 RESID 86 (A): CB 19.310 19.310 19.348 -0.038 RESID 86 (A): H 8.687 8.687 8.017 0.670 RESID 87 (E): N 118.959 118.959 119.613 -0.654 RESID 87 (E): HA 4.736 4.736 4.696 0.040 RESID 87 (E): C 171.677 171.677 173.724 -2.047 RESID 87 (E): CA 53.172 53.172 53.096 0.076 RESID 87 (E): CB 29.973 29.973 29.932 0.041 RESID 87 (E): H 7.901 7.901 8.111 -0.210 RESID 88 (P): HA 4.343 4.343 4.478 -0.135 RESID 88 (P): C 177.303 177.303 175.778 1.525 RESID 88 (P): CA 62.918 62.918 63.664 -0.746 RESID 88 (P): CB 31.898 31.898 32.783 -0.885 RESID 89 (K): N 121.298 121.298 124.440 -3.142 RESID 89 (K): HA 4.227 4.227 4.390 -0.163 RESID 89 (K): C 177.690 177.690 175.885 1.805 RESID 89 (K): CA 56.802 56.802 56.350 0.452 RESID 89 (K): CB 33.504 33.504 32.867 0.637 RESID 89 (K): H 7.973 7.973 8.685 -0.712 RESID 90 (V): N 120.788 120.788 114.367 6.421 RESID 90 (V): HA 3.929 3.929 4.370 -0.441 RESID 90 (V): C 176.170 176.170 175.731 0.439 RESID 90 (V): CA 63.217 63.217 62.226 0.991 RESID 90 (V): CB 32.346 32.346 32.679 -0.333 RESID 90 (V): H 8.216 8.216 8.027 0.189 RESID 91 (N): N 119.438 119.438 119.697 -0.259 RESID 91 (N): HA 4.659 4.659 4.615 0.044 RESID 91 (N): C 175.173 175.173 174.000 1.173 RESID 91 (N): CA 53.037 53.037 53.954 -0.917 RESID 91 (N): CB 38.167 38.167 38.371 -0.204 RESID 91 (N): H 8.451 8.451 8.558 -0.107 RESID 92 (R): N 120.958 120.958 119.665 1.293 RESID 92 (R): HA 4.237 4.237 4.561 -0.324 RESID 92 (R): C 177.002 177.002 175.403 1.599 RESID 92 (R): CA 56.644 56.644 55.476 1.168 RESID 92 (R): CB 30.526 30.526 31.758 -1.232 RESID 92 (R): H 7.978 7.978 7.647 0.331 RESID 93 (G): N 110.275 110.275 111.746 -1.471 RESID 93 (G): C 174.246 174.246 173.461 0.785 RESID 93 (G): CA 45.384 45.384 45.293 0.091 RESID 93 (G): H 8.604 8.604 8.576 0.028 RESID 94 (K): N 120.750 120.750 119.554 1.196 RESID 94 (K): HA 4.297 4.297 4.734 -0.437 RESID 94 (K): C 176.525 176.525 175.660 0.865 RESID 94 (K): CA 56.044 56.044 56.117 -0.073 RESID 94 (K): CB 33.025 33.025 33.678 -0.653 RESID 94 (K): H 8.113 8.113 8.628 -0.515 RESID 95 (A): N 124.912 124.912 121.711 3.201 RESID 95 (A): HA 4.299 4.299 4.657 -0.358 RESID 95 (A): C 178.325 178.325 176.978 1.347 RESID 95 (A): CA 52.752 52.752 51.736 1.016 RESID 95 (A): CB 19.140 19.140 21.088 -1.948 RESID 95 (A): H 8.367 8.367 7.654 0.713 RESID 96 (G): N 108.328 108.328 107.144 1.184 RESID 96 (G): C 174.096 174.096 174.810 -0.714 RESID 96 (G): CA 45.241 45.241 45.544 -0.303 RESID 96 (G): H 8.390 8.390 8.545 -0.155 RESID 97 (V): N 119.774 119.774 119.441 0.333 RESID 97 (V): HA 4.077 4.077 4.276 -0.199 RESID 97 (V): C 176.156 176.156 175.314 0.842 RESID 97 (V): CA 62.299 62.299 61.284 1.015 RESID 97 (V): CB 32.854 32.854 33.413 -0.559 RESID 97 (V): H 7.925 7.925 7.398 0.527 RESID 98 (K): N 126.024 126.024 126.248 -0.224 RESID 98 (K): HA 4.326 4.326 4.497 -0.171 RESID 98 (K): C 176.427 176.427 176.216 0.211 RESID 98 (K): CA 56.101 56.101 55.851 0.250 RESID 98 (K): CB 33.061 33.061 32.614 0.447 RESID 98 (K): H 8.473 8.473 8.451 0.022 RESID 99 (R): N 123.644 123.644 120.381 3.263 RESID 99 (R): HA 4.379 4.379 4.445 -0.066 RESID 99 (R): C 176.231 176.231 177.008 -0.777 RESID 99 (R): CA 55.932 55.932 55.530 0.402 RESID 99 (R): CB 31.267 31.267 31.842 -0.575 RESID 99 (R): H 8.464 8.464 7.690 0.774 RESID 100 (S): N 117.863 117.863 117.800 0.063 RESID 100 (S): HA 4.449 4.449 4.313 0.136 RESID 100 (S): C 174.556 174.556 174.701 -0.145 RESID 100 (S): CA 57.985 57.985 59.397 -1.412 RESID 100 (S): CB 64.167 64.167 63.497 0.670 RESID 100 (S): H 8.516 8.516 8.876 -0.360 RESID 101 (A): N 126.048 126.048 121.016 5.032 RESID 101 (A): HA 4.257 4.257 4.066 0.191 RESID 101 (A): C 178.047 178.047 176.587 1.460 RESID 101 (A): CA 53.348 53.348 53.683 -0.335 RESID 101 (A): CB 18.945 18.945 18.049 0.896 RESID 101 (A): H 8.538 8.538 8.105 0.433 RESID 102 (A): N 121.566 121.566 119.300 2.266 RESID 102 (A): HA 4.225 4.225 4.582 -0.357 RESID 102 (A): C 178.254 178.254 178.247 0.007 RESID 102 (A): CA 53.045 53.045 52.188 0.857 RESID 102 (A): CB 19.043 19.043 19.578 -0.535 RESID 102 (A): H 8.212 8.212 8.138 0.074 RESID 103 (E): N 118.735 118.735 118.678 0.057 RESID 103 (E): HA 4.201 4.201 4.249 -0.048 RESID 103 (E): C 176.516 176.516 177.023 -0.507 RESID 103 (E): CA 56.656 56.656 57.792 -1.136 RESID 103 (E): CB 30.227 30.227 29.322 0.905 RESID 103 (E): H 8.071 8.071 8.823 -0.752 RESID 104 (M): N 120.106 120.106 117.235 2.871 RESID 104 (M): HA 4.326 4.326 4.474 -0.148 RESID 104 (M): C 175.862 175.862 174.868 0.994 RESID 104 (M): CA 55.939 55.939 55.520 0.419 RESID 104 (M): CB 32.999 32.999 32.910 0.089 RESID 104 (M): H 8.073 8.073 8.025 0.048 RESID 105 (Y): N 120.285 120.285 117.099 3.186 RESID 105 (Y): HA 4.653 4.653 4.656 -0.003 RESID 105 (Y): C 175.319 175.319 176.073 -0.754 RESID 105 (Y): CA 57.595 57.595 57.806 -0.211 RESID 105 (Y): CB 38.939 38.939 39.759 -0.820 RESID 105 (Y): H 8.126 8.126 7.582 0.544 N HA C CA CB H RESID 4 (N): 0.006 0.190 1.086 -0.473 0.206 0.117 RESID 5 (V): 2.087 -0.405 1.814 2.996 -1.744 1.035 RESID 6 (T): 3.468 0.108 0.714 -1.148 0.089 1.026 RESID 7 (N): 2.937 0.044 1.077 -0.592 0.463 -0.070 RESID 8 (K): 0.206 -0.044 3.231 0.958 -0.486 0.462 RESID 9 (T): -2.744 0.058 0.773 0.584 -0.344 0.172 RESID 10 (D): -3.082 0.100 -2.740 -0.875 -1.775 -0.008 RESID 11 (P): ----- -0.219 1.891 1.617 0.098 ----- RESID 12 (R): -0.224 -0.449 3.306 2.128 -1.939 -0.145 RESID 13 (S): 3.169 -0.458 3.236 -0.295 -1.603 -0.044 RESID 14 (M): 4.655 -0.327 3.227 0.906 -1.222 0.466 RESID 15 (N): -1.504 -0.204 -4.055 -0.462 -1.862 0.433 RESID 16 (S): -8.896 -0.153 -1.531 -2.219 -0.255 -0.516 RESID 17 (R): 0.799 0.328 -0.053 -1.204 -0.372 -0.086 RESID 18 (V): -0.285 0.090 0.581 -0.918 -0.846 0.263 RESID 19 (F): -2.575 0.130 -1.776 1.811 -0.389 -0.104 RESID 20 (I): -0.901 -0.220 -1.278 -0.589 0.955 -0.649 RESID 21 (G): 1.584 ----- -0.163 0.656 ----- 0.501 RESID 22 (N): 0.424 0.006 0.292 -0.253 1.109 -1.301 RESID 23 (L): -0.049 -0.730 0.260 -0.870 0.189 -0.590 RESID 24 (N): 0.324 0.252 -0.129 -3.759 -3.076 0.278 RESID 25 (T): 12.847 0.365 1.158 -0.342 -0.126 0.136 RESID 26 (L): 1.749 -0.074 0.581 0.352 -0.316 -0.400 RESID 27 (V): -1.905 -0.200 -0.826 0.265 1.917 -0.740 RESID 28 (V): 0.540 -0.354 -0.360 2.489 -1.114 0.552 RESID 29 (K): -0.310 -0.129 1.392 -1.169 -1.610 0.780 RESID 30 (K): 2.326 -0.295 0.551 2.263 0.698 0.359 RESID 31 (S): 0.245 -0.554 2.446 2.687 -2.013 0.574 RESID 32 (D): -0.556 -0.274 -0.472 0.993 -0.169 -0.921 RESID 33 (V): -0.231 -0.428 1.970 0.851 -0.534 -0.346 RESID 34 (E): 2.581 -0.491 2.637 3.303 0.584 0.362 RESID 35 (A): 1.334 -0.348 2.889 2.422 -1.771 -0.162 RESID 36 (I): 0.143 -0.468 2.329 2.082 0.254 0.161 RESID 37 (F): -4.052 -0.601 1.954 3.376 -3.132 0.331 RESID 38 (S): 6.987 0.115 0.030 1.759 -0.111 0.295 RESID 39 (K): 1.576 -0.114 0.743 0.716 0.051 -0.929 RESID 40 (Y): -4.203 -0.316 -0.097 0.930 -1.587 -0.447 RESID 41 (G): 2.632 ----- -1.245 -0.328 ----- 0.050 RESID 42 (K): -4.289 -0.122 0.490 0.487 0.213 -0.443 RESID 43 (I): -0.109 -0.461 0.316 -0.301 0.412 0.001 RESID 44 (V): 2.621 -0.168 1.237 0.650 -0.672 -0.148 RESID 45 (G): 1.363 ----- -0.605 -0.688 ----- -0.017 RESID 46 (C): 6.146 -0.551 -0.444 1.693 -3.132 -0.335 RESID 47 (S): 7.514 0.200 -0.217 -1.012 0.077 -0.425 RESID 48 (V): -1.049 -0.155 -0.988 1.334 -0.859 0.077 RESID 49 (H): 6.288 -0.275 0.341 0.844 -0.862 -0.350 RESID 50 (K): 1.741 0.480 -1.634 -0.745 -1.636 -0.333 RESID 51 (G): 3.573 ----- 1.043 -0.502 ----- 0.156 RESID 52 (F): -2.454 -0.384 -1.304 0.934 -0.484 -0.186 RESID 53 (A): 0.459 -0.118 -1.591 -0.676 2.200 0.186 RESID 54 (F): -4.021 -0.080 1.645 -0.499 -0.218 -0.358 RESID 55 (V): -2.311 -0.292 -0.882 0.867 -0.793 -0.622 RESID 56 (Q): 4.009 -0.188 -0.295 0.352 0.256 0.416 RESID 57 (Y): 3.506 -0.113 -1.337 2.256 -0.919 -0.074 RESID 58 (V): -2.127 0.241 0.092 -0.423 0.889 0.680 RESID 59 (N): -1.049 0.311 -0.165 -0.435 2.261 -0.181 RESID 60 (E): 4.606 0.107 0.379 -0.685 0.654 -0.092 RESID 61 (R): -0.722 -0.038 0.835 0.867 -0.343 0.301 RESID 62 (N): 0.924 -0.044 -1.667 0.284 0.833 -0.166 RESID 63 (A): -3.477 -0.680 -0.484 0.187 -0.204 -0.526 RESID 64 (R): -3.356 -0.314 1.142 2.255 -0.428 0.310 RESID 65 (A): 2.331 -0.158 1.043 0.447 -0.454 0.258 RESID 66 (A): 3.743 -1.594 0.050 -0.073 0.186 0.135 RESID 67 (V): -1.825 -0.338 0.211 -0.263 0.297 -0.691 RESID 68 (A): -1.926 -0.183 2.594 0.869 -0.589 0.002 RESID 69 (G): -1.477 ----- 0.680 1.041 ----- 0.823 RESID 70 (E): -1.783 0.260 1.338 -0.698 -0.542 0.063 RESID 71 (D): -2.991 -0.070 1.644 1.525 1.146 0.456 RESID 72 (G): 0.567 ----- -0.578 0.624 ----- 0.124 RESID 73 (R): 3.227 -0.242 0.431 1.555 0.114 0.083 RESID 74 (M): 4.547 0.135 0.897 0.435 -1.294 0.409 RESID 75 (I): 1.722 -0.038 -0.348 -0.837 -0.944 -0.181 RESID 76 (A): 1.997 0.040 -0.501 -0.368 -0.098 0.495 RESID 77 (G): -1.129 ----- 0.325 0.894 ----- 0.102 RESID 78 (Q): -1.201 0.076 -0.782 -0.178 0.431 -0.399 RESID 79 (V): -3.540 -0.456 0.013 -0.975 -0.157 0.035 RESID 80 (L): 1.506 -0.383 0.172 2.514 -1.004 0.527 RESID 81 (D): 2.186 -0.069 -0.321 -1.040 0.485 -0.613 RESID 82 (I): 0.131 0.613 -0.345 -0.664 0.297 0.240 RESID 83 (N): -6.951 -0.151 1.150 1.161 0.846 -0.193 RESID 84 (L): -0.558 0.360 2.955 0.538 -0.916 0.608 RESID 85 (A): -1.769 -0.202 1.273 1.927 -1.019 1.083 RESID 86 (A): -1.099 0.008 -0.414 -0.282 -0.038 0.670 RESID 87 (E): -0.654 0.040 -2.047 0.076 0.041 -0.210 RESID 88 (P): ----- -0.135 1.525 -0.746 -0.885 ----- RESID 89 (K): -3.142 -0.163 1.805 0.452 0.637 -0.712 RESID 90 (V): 6.421 -0.441 0.439 0.991 -0.333 0.189 RESID 91 (N): -0.259 0.044 1.173 -0.917 -0.204 -0.107 RESID 92 (R): 1.293 -0.324 1.599 1.168 -1.232 0.331 RESID 93 (G): -1.471 ----- 0.785 0.091 ----- 0.028 RESID 94 (K): 1.196 -0.437 0.865 -0.073 -0.653 -0.515 RESID 95 (A): 3.201 -0.358 1.347 1.016 -1.948 0.713 RESID 96 (G): 1.184 ----- -0.714 -0.303 ----- -0.155 RESID 97 (V): 0.333 -0.199 0.842 1.015 -0.559 0.527 RESID 98 (K): -0.224 -0.171 0.211 0.250 0.447 0.022 RESID 99 (R): 3.263 -0.066 -0.777 0.402 -0.575 0.774 RESID 100 (S): 0.063 0.136 -0.145 -1.412 0.670 -0.360 RESID 101 (A): 5.032 0.191 1.460 -0.335 0.896 0.433 RESID 102 (A): 2.266 -0.357 0.007 0.857 -0.535 0.074 RESID 103 (E): 0.057 -0.048 -0.507 -1.136 0.905 -0.752 RESID 104 (M): 2.871 -0.148 0.994 0.419 0.089 0.048 RESID 105 (Y): 3.186 -0.003 -0.754 -0.211 -0.820 0.544 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 100 Average Difference: -0.592 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 112 Average Difference: 0.106 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.404 ppm Count: 103 Average Difference: -0.376 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 103 Average Difference: -0.378 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 94 Average Difference: 0.343 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 100 Average Difference: -0.037 +/- 0.463 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.501 0.052 RESID 3 (S): C 173.408 173.408 175.762 -2.354 RESID 3 (S): CA 58.273 58.273 56.535 1.738 RESID 3 (S): CB 63.940 63.940 64.557 -0.617 RESID 4 (N): N 120.235 120.235 120.369 -0.134 RESID 4 (N): HA 5.217 5.217 4.951 0.266 RESID 4 (N): C 176.243 176.243 174.923 1.320 RESID 4 (N): CA 53.044 53.044 53.187 -0.143 RESID 4 (N): CB 38.732 38.732 38.825 -0.093 RESID 4 (N): H 8.774 8.774 8.615 0.159 RESID 5 (V): N 122.554 122.554 121.529 1.025 RESID 5 (V): HA 3.769 3.769 4.194 -0.425 RESID 5 (V): C 177.223 177.223 175.195 2.028 RESID 5 (V): CA 65.811 65.811 62.618 3.193 RESID 5 (V): CB 30.874 30.874 32.759 -1.885 RESID 5 (V): H 8.315 8.315 7.418 0.897 RESID 6 (T): N 118.503 118.503 115.149 3.354 RESID 6 (T): HA 4.678 4.678 4.426 0.252 RESID 6 (T): C 174.350 174.350 173.499 0.851 RESID 6 (T): CA 60.560 60.560 61.181 -0.621 RESID 6 (T): CB 69.833 69.833 69.860 -0.027 RESID 6 (T): H 9.394 9.394 8.323 1.071 RESID 7 (N): N 120.872 120.872 120.036 0.836 RESID 7 (N): HA 4.556 4.556 4.666 -0.110 RESID 7 (N): C 176.866 176.866 173.643 3.223 RESID 7 (N): CA 51.897 51.897 52.605 -0.708 RESID 7 (N): CB 38.082 38.082 38.683 -0.601 RESID 7 (N): H 7.976 7.976 8.130 -0.154 RESID 8 (K): N 121.728 121.728 123.263 -1.535 RESID 8 (K): HA 4.256 4.256 4.621 -0.365 RESID 8 (K): C 180.142 180.142 175.537 4.605 RESID 8 (K): CA 58.200 58.200 55.432 2.768 RESID 8 (K): CB 32.292 32.292 35.783 -3.491 RESID 8 (K): H 8.572 8.572 8.212 0.360 RESID 9 (T): N 110.858 110.858 111.860 -1.002 RESID 9 (T): HA 4.463 4.463 4.475 -0.012 RESID 9 (T): C 174.485 174.485 173.431 1.054 RESID 9 (T): CA 61.246 61.246 61.377 -0.131 RESID 9 (T): CB 69.039 69.039 69.068 -0.029 RESID 9 (T): H 8.691 8.691 8.501 0.190 RESID 10 (D): N 121.014 121.014 124.103 -3.089 RESID 10 (D): HA 4.825 4.825 4.722 0.103 RESID 10 (D): C 173.946 173.946 176.755 -2.809 RESID 10 (D): CA 52.564 52.564 53.545 -0.981 RESID 10 (D): CB 39.601 39.601 41.395 -1.794 RESID 10 (D): H 7.907 7.907 7.955 -0.048 RESID 11 (P): HA 4.155 4.155 4.377 -0.222 RESID 11 (P): C 178.421 178.421 176.531 1.890 RESID 11 (P): CA 66.241 66.241 64.595 1.646 RESID 11 (P): CB 32.198 32.198 32.136 0.062 RESID 12 (R): N 116.361 116.361 116.246 0.115 RESID 12 (R): HA 4.092 4.092 4.529 -0.437 RESID 12 (R): C 180.446 180.446 176.814 3.632 RESID 12 (R): CA 59.535 59.535 57.502 2.033 RESID 12 (R): CB 29.250 29.250 31.197 -1.947 RESID 12 (R): H 7.940 7.940 8.055 -0.115 RESID 13 (S): N 119.379 119.379 116.097 3.282 RESID 13 (S): HA 4.052 4.052 4.486 -0.434 RESID 13 (S): C 178.762 178.762 176.175 2.587 RESID 13 (S): CA 61.529 61.529 61.649 -0.120 RESID 13 (S): CB 61.778 61.778 63.251 -1.473 RESID 13 (S): H 8.143 8.143 8.326 -0.183 RESID 14 (M): N 120.327 120.327 114.648 5.679 RESID 14 (M): HA 4.097 4.097 4.555 -0.458 RESID 14 (M): C 178.576 178.576 175.008 3.568 RESID 14 (M): CA 58.293 58.293 57.129 1.164 RESID 14 (M): CB 31.813 31.813 32.781 -0.968 RESID 14 (M): H 8.238 8.238 7.608 0.630 RESID 15 (N): N 115.378 115.378 116.708 -1.330 RESID 15 (N): HA 4.625 4.625 4.910 -0.285 RESID 15 (N): C 172.556 172.556 176.578 -4.022 RESID 15 (N): CA 54.029 54.029 54.378 -0.349 RESID 15 (N): CB 38.650 38.650 41.313 -2.663 RESID 15 (N): H 7.968 7.968 7.626 0.342 RESID 16 (S): N 106.215 106.215 114.899 -8.684 RESID 16 (S): HA 4.495 4.495 4.577 -0.082 RESID 16 (S): C 172.121 172.121 173.690 -1.569 RESID 16 (S): CA 56.785 56.785 58.788 -2.003 RESID 16 (S): CB 63.428 63.428 63.621 -0.193 RESID 16 (S): H 7.253 7.253 7.797 -0.544 RESID 17 (R): N 123.348 123.348 122.222 1.126 RESID 17 (R): HA 5.592 5.592 5.277 0.315 RESID 17 (R): C 174.491 174.491 174.693 -0.202 RESID 17 (R): CA 54.379 54.379 55.148 -0.769 RESID 17 (R): CB 32.909 32.909 33.516 -0.607 RESID 17 (R): H 7.405 7.405 7.571 -0.166 RESID 18 (V): N 122.328 122.328 122.411 -0.083 RESID 18 (V): HA 4.709 4.709 4.501 0.208 RESID 18 (V): C 174.863 174.863 173.991 0.872 RESID 18 (V): CA 60.657 60.657 61.135 -0.478 RESID 18 (V): CB 34.302 34.302 34.959 -0.657 RESID 18 (V): H 9.260 9.260 8.997 0.263 RESID 19 (F): N 126.010 126.010 128.850 -2.840 RESID 19 (F): HA 4.466 4.466 4.193 0.273 RESID 19 (F): C 171.967 171.967 173.507 -1.540 RESID 19 (F): CA 57.109 57.109 55.298 1.811 RESID 19 (F): CB 41.023 41.023 41.303 -0.280 RESID 19 (F): H 9.159 9.159 9.253 -0.094 RESID 20 (I): N 126.422 126.422 127.629 -1.207 RESID 20 (I): HA 3.861 3.861 4.107 -0.246 RESID 20 (I): C 173.050 173.050 174.422 -1.372 RESID 20 (I): CA 59.348 59.348 59.938 -0.590 RESID 20 (I): CB 39.200 39.200 38.176 1.024 RESID 20 (I): H 7.716 7.716 8.311 -0.595 RESID 21 (G): N 113.182 113.182 111.665 1.517 RESID 21 (G): C 173.769 173.769 173.931 -0.162 RESID 21 (G): CA 43.860 43.860 43.266 0.594 RESID 21 (G): H 8.550 8.550 8.097 0.453 RESID 22 (N): N 116.072 116.072 115.584 0.488 RESID 22 (N): HA 4.347 4.347 4.340 0.007 RESID 22 (N): C 174.205 174.205 173.895 0.310 RESID 22 (N): CA 53.433 53.433 53.711 -0.278 RESID 22 (N): CB 38.826 38.826 37.733 1.093 RESID 22 (N): H 7.291 7.291 8.579 -1.288 RESID 23 (L): N 118.873 118.873 118.824 0.049 RESID 23 (L): HA 3.928 3.928 4.676 -0.748 RESID 23 (L): C 176.551 176.551 176.242 0.309 RESID 23 (L): CA 52.665 52.665 53.332 -0.667 RESID 23 (L): CB 44.349 44.349 44.345 0.004 RESID 23 (L): H 7.279 7.279 7.897 -0.618 RESID 24 (N): N 124.260 124.260 122.705 1.555 RESID 24 (N): HA 4.759 4.759 4.479 0.280 RESID 24 (N): C 175.831 175.831 175.507 0.324 RESID 24 (N): CA 51.640 51.640 55.548 -3.908 RESID 24 (N): CB 35.555 35.555 38.434 -2.879 RESID 24 (N): H 9.075 9.075 8.756 0.319 RESID 25 (T): N 118.101 118.101 107.102 10.999 RESID 25 (T): HA 4.377 4.377 4.120 0.257 RESID 25 (T): C 175.286 175.286 174.898 0.388 RESID 25 (T): CA 63.324 63.324 64.160 -0.836 RESID 25 (T): CB 67.439 67.439 66.891 0.548 RESID 25 (T): H 8.226 8.226 8.053 0.173 RESID 26 (L): N 121.285 121.285 118.378 2.907 RESID 26 (L): HA 4.311 4.311 4.356 -0.045 RESID 26 (L): C 178.244 178.244 177.339 0.905 RESID 26 (L): CA 57.314 57.314 56.693 0.621 RESID 26 (L): CB 41.328 41.328 42.215 -0.887 RESID 26 (L): H 7.670 7.670 7.601 0.069 RESID 27 (V): N 114.562 114.562 115.463 -0.901 RESID 27 (V): HA 4.047 4.047 4.172 -0.125 RESID 27 (V): C 175.200 175.200 175.747 -0.547 RESID 27 (V): CA 63.031 63.031 63.290 -0.259 RESID 27 (V): CB 35.182 35.182 32.694 2.488 RESID 27 (V): H 6.790 6.790 7.537 -0.747 RESID 28 (V): N 121.996 121.996 119.897 2.099 RESID 28 (V): HA 3.859 3.859 4.165 -0.306 RESID 28 (V): C 174.352 174.352 174.849 -0.497 RESID 28 (V): CA 63.192 63.192 62.006 1.186 RESID 28 (V): CB 31.941 31.941 32.846 -0.905 RESID 28 (V): H 8.276 8.276 7.703 0.573 RESID 29 (K): N 124.228 124.228 123.836 0.392 RESID 29 (K): HA 4.602 4.602 4.653 -0.051 RESID 29 (K): C 177.959 177.959 177.254 0.705 RESID 29 (K): CA 53.646 53.646 54.607 -0.961 RESID 29 (K): CB 34.395 34.395 35.690 -1.295 RESID 29 (K): H 8.925 8.925 7.948 0.977 RESID 30 (K): N 123.350 123.350 121.546 1.804 RESID 30 (K): HA 3.654 3.654 4.059 -0.405 RESID 30 (K): C 177.639 177.639 176.577 1.062 RESID 30 (K): CA 61.400 61.400 58.563 2.837 RESID 30 (K): CB 32.649 32.649 31.810 0.839 RESID 30 (K): H 8.993 8.993 8.719 0.274 RESID 31 (S): N 111.465 111.465 113.816 -2.351 RESID 31 (S): HA 4.167 4.167 4.750 -0.583 RESID 31 (S): C 177.617 177.617 174.100 3.517 RESID 31 (S): CA 61.389 61.389 59.548 1.841 RESID 31 (S): CB 61.533 61.533 63.374 -1.841 RESID 31 (S): H 8.669 8.669 8.133 0.536 RESID 32 (D): N 122.187 122.187 121.610 0.577 RESID 32 (D): HA 4.520 4.520 4.813 -0.293 RESID 32 (D): C 178.194 178.194 178.505 -0.311 RESID 32 (D): CA 57.188 57.188 55.836 1.352 RESID 32 (D): CB 41.847 41.847 42.711 -0.864 RESID 32 (D): H 7.141 7.141 8.078 -0.937 RESID 33 (V): N 120.138 120.138 120.216 -0.078 RESID 33 (V): HA 3.461 3.461 3.942 -0.481 RESID 33 (V): C 178.624 178.624 176.581 2.043 RESID 33 (V): CA 67.374 67.374 66.817 0.557 RESID 33 (V): CB 31.285 31.285 31.699 -0.414 RESID 33 (V): H 7.956 7.956 8.188 -0.232 RESID 34 (E): N 118.717 118.717 116.365 2.352 RESID 34 (E): HA 3.754 3.754 4.217 -0.463 RESID 34 (E): C 178.701 178.701 175.893 2.808 RESID 34 (E): CA 60.505 60.505 57.495 3.010 RESID 34 (E): CB 29.344 29.344 28.747 0.597 RESID 34 (E): H 8.637 8.637 8.616 0.021 RESID 35 (A): N 121.541 121.541 119.977 1.564 RESID 35 (A): HA 4.149 4.149 4.675 -0.526 RESID 35 (A): C 180.483 180.483 177.031 3.452 RESID 35 (A): CA 55.516 55.516 52.419 3.097 RESID 35 (A): CB 18.048 18.048 20.725 -2.677 RESID 35 (A): H 7.823 7.823 7.788 0.035 RESID 36 (I): N 117.449 117.449 117.925 -0.476 RESID 36 (I): HA 3.663 3.663 4.070 -0.407 RESID 36 (I): C 178.665 178.665 176.229 2.436 RESID 36 (I): CA 64.811 64.811 62.599 2.212 RESID 36 (I): CB 39.790 39.790 39.623 0.167 RESID 36 (I): H 7.773 7.773 7.524 0.249 RESID 37 (F): N 113.524 113.524 117.292 -3.768 RESID 37 (F): HA 4.358 4.358 4.990 -0.632 RESID 37 (F): C 179.593 179.593 177.482 2.111 RESID 37 (F): CA 62.680 62.680 59.515 3.165 RESID 37 (F): CB 37.210 37.210 40.425 -3.215 RESID 37 (F): H 8.566 8.566 8.325 0.241 RESID 38 (S): N 122.025 122.025 115.243 6.782 RESID 38 (S): HA 4.821 4.821 4.694 0.127 RESID 38 (S): C 175.439 175.439 175.501 -0.062 RESID 38 (S): CA 61.519 61.519 60.147 1.372 RESID 38 (S): CB 62.765 62.765 63.523 -0.758 RESID 38 (S): H 8.834 8.834 8.505 0.329 RESID 39 (K): N 119.387 119.387 118.384 1.003 RESID 39 (K): HA 3.961 3.961 4.071 -0.110 RESID 39 (K): C 177.064 177.064 176.239 0.825 RESID 39 (K): CA 58.279 58.279 57.431 0.848 RESID 39 (K): CB 31.586 31.586 31.596 -0.011 RESID 39 (K): H 7.054 7.054 7.912 -0.858 RESID 40 (Y): N 114.433 114.433 118.666 -4.233 RESID 40 (Y): HA 4.277 4.277 4.585 -0.308 RESID 40 (Y): C 174.842 174.842 174.982 -0.140 RESID 40 (Y): CA 58.850 58.850 58.005 0.845 RESID 40 (Y): CB 38.427 38.427 39.979 -1.552 RESID 40 (Y): H 6.956 6.956 7.431 -0.475 RESID 41 (G): N 106.514 106.514 103.843 2.671 RESID 41 (G): C 170.573 170.573 171.818 -1.245 RESID 41 (G): CA 44.556 44.556 44.832 -0.276 RESID 41 (G): H 7.428 7.428 7.293 0.135 RESID 42 (K): N 117.788 117.788 121.742 -3.954 RESID 42 (K): HA 4.197 4.197 4.342 -0.145 RESID 42 (K): C 176.536 176.536 176.019 0.517 RESID 42 (K): CA 57.136 57.136 56.749 0.387 RESID 42 (K): CB 32.967 32.967 32.743 0.224 RESID 42 (K): H 8.034 8.034 8.478 -0.444 RESID 43 (I): N 127.104 127.104 127.253 -0.149 RESID 43 (I): HA 4.024 4.024 4.479 -0.455 RESID 43 (I): C 176.993 176.993 176.455 0.538 RESID 43 (I): CA 61.380 61.380 61.709 -0.329 RESID 43 (I): CB 38.913 38.913 38.766 0.147 RESID 43 (I): H 8.711 8.711 8.638 0.073 RESID 44 (V): N 121.993 121.993 120.190 1.803 RESID 44 (V): HA 4.364 4.364 4.508 -0.144 RESID 44 (V): C 176.853 176.853 175.317 1.536 RESID 44 (V): CA 61.858 61.858 60.808 1.050 RESID 44 (V): CB 32.552 32.552 33.267 -0.715 RESID 44 (V): H 8.711 8.711 8.734 -0.023 RESID 45 (G): N 109.507 109.507 107.197 2.310 RESID 45 (G): C 171.266 171.266 171.865 -0.599 RESID 45 (G): CA 45.009 45.009 45.643 -0.634 RESID 45 (G): H 7.530 7.530 7.455 0.075 RESID 46 (C): N 124.546 124.546 121.316 3.230 RESID 46 (C): HA 5.031 5.031 5.465 -0.434 RESID 46 (C): C 172.073 172.073 172.496 -0.423 RESID 46 (C): CA 57.963 57.963 57.072 0.891 RESID 46 (C): CB 28.342 28.342 31.184 -2.842 RESID 46 (C): H 8.982 8.982 9.088 -0.106 RESID 47 (S): N 122.933 122.933 119.892 3.041 RESID 47 (S): HA 4.908 4.908 4.849 0.059 RESID 47 (S): C 171.849 171.849 172.175 -0.326 RESID 47 (S): CA 56.585 56.585 57.481 -0.896 RESID 47 (S): CB 65.733 65.733 65.718 0.015 RESID 47 (S): H 8.569 8.569 9.104 -0.535 RESID 48 (V): N 121.588 121.588 121.168 0.420 RESID 48 (V): HA 4.138 4.138 4.284 -0.146 RESID 48 (V): C 173.991 173.991 175.175 -1.184 RESID 48 (V): CA 62.310 62.310 61.012 1.298 RESID 48 (V): CB 33.924 33.924 34.938 -1.014 RESID 48 (V): H 8.565 8.565 8.321 0.244 RESID 49 (H): N 130.308 130.308 124.124 6.184 RESID 49 (H): HA 4.432 4.432 4.666 -0.234 RESID 49 (H): C 173.950 173.950 173.890 0.060 RESID 49 (H): CA 54.651 54.651 54.414 0.237 RESID 49 (H): CB 31.553 31.553 31.451 0.102 RESID 49 (H): H 8.441 8.441 8.746 -0.305 RESID 50 (K): N 121.937 121.937 120.076 1.861 RESID 50 (K): HA 4.460 4.460 4.139 0.321 RESID 50 (K): C 175.528 175.528 177.247 -1.719 RESID 50 (K): CA 56.289 56.289 55.499 0.790 RESID 50 (K): CB 30.478 30.478 31.742 -1.264 RESID 50 (K): H 7.926 7.926 8.175 -0.249 RESID 51 (G): N 114.868 114.868 112.106 2.762 RESID 51 (G): C 174.253 174.253 173.040 1.213 RESID 51 (G): CA 45.520 45.520 46.170 -0.651 RESID 51 (G): H 8.644 8.644 8.537 0.107 RESID 52 (F): N 112.790 112.790 115.267 -2.477 RESID 52 (F): HA 5.248 5.248 5.618 -0.370 RESID 52 (F): C 171.606 171.606 172.870 -1.264 RESID 52 (F): CA 55.230 55.230 54.404 0.827 RESID 52 (F): CB 41.045 41.045 41.333 -0.288 RESID 52 (F): H 7.005 7.005 7.241 -0.236 RESID 53 (A): N 119.858 119.858 119.189 0.669 RESID 53 (A): HA 4.835 4.835 4.892 -0.057 RESID 53 (A): C 173.030 173.030 174.604 -1.574 RESID 53 (A): CA 50.346 50.346 51.060 -0.715 RESID 53 (A): CB 24.733 24.733 22.468 2.265 RESID 53 (A): H 8.724 8.724 8.514 0.210 RESID 54 (F): N 112.158 112.158 116.405 -4.247 RESID 54 (F): HA 5.580 5.580 5.690 -0.110 RESID 54 (F): C 175.765 175.765 174.189 1.576 RESID 54 (F): CA 56.604 56.604 57.012 -0.408 RESID 54 (F): CB 44.294 44.294 44.515 -0.221 RESID 54 (F): H 8.764 8.764 9.017 -0.253 RESID 55 (V): N 118.628 118.628 119.743 -1.115 RESID 55 (V): HA 4.212 4.212 4.639 -0.427 RESID 55 (V): C 172.807 172.807 173.765 -0.958 RESID 55 (V): CA 61.877 61.877 60.469 1.408 RESID 55 (V): CB 34.953 34.953 36.024 -1.071 RESID 55 (V): H 8.310 8.310 8.946 -0.636 RESID 56 (Q): N 128.402 128.402 122.839 5.563 RESID 56 (Q): HA 4.565 4.565 4.859 -0.294 RESID 56 (Q): C 173.894 173.894 174.023 -0.129 RESID 56 (Q): CA 54.213 54.213 53.888 0.325 RESID 56 (Q): CB 32.106 32.106 32.292 -0.186 RESID 56 (Q): H 9.253 9.253 8.597 0.656 RESID 57 (Y): N 127.617 127.617 123.802 3.815 RESID 57 (Y): HA 5.281 5.281 5.391 -0.110 RESID 57 (Y): C 175.610 175.610 176.912 -1.302 RESID 57 (Y): CA 58.691 58.691 56.380 2.311 RESID 57 (Y): CB 40.069 40.069 41.114 -1.045 RESID 57 (Y): H 8.919 8.919 9.111 -0.192 RESID 58 (V): N 116.705 116.705 118.978 -2.273 RESID 58 (V): HA 4.113 4.113 3.865 0.248 RESID 58 (V): C 175.860 175.860 175.758 0.102 RESID 58 (V): CA 64.029 64.029 64.504 -0.475 RESID 58 (V): CB 33.049 33.049 32.162 0.887 RESID 58 (V): H 9.458 9.458 8.767 0.691 RESID 59 (N): N 112.563 112.563 113.562 -0.999 RESID 59 (N): HA 5.150 5.150 4.842 0.308 RESID 59 (N): C 174.483 174.483 174.673 -0.190 RESID 59 (N): CA 51.952 51.952 52.374 -0.422 RESID 59 (N): CB 42.177 42.177 40.003 2.174 RESID 59 (N): H 7.230 7.230 7.414 -0.184 RESID 60 (E): N 124.320 124.320 119.880 4.440 RESID 60 (E): HA 4.315 4.315 4.187 0.128 RESID 60 (E): C 178.202 178.202 177.842 0.360 RESID 60 (E): CA 58.781 58.781 59.586 -0.805 RESID 60 (E): CB 30.378 30.378 29.718 0.659 RESID 60 (E): H 8.807 8.807 8.915 -0.108 RESID 61 (R): N 118.347 118.347 118.994 -0.647 RESID 61 (R): HA 3.990 3.990 4.033 -0.043 RESID 61 (R): C 179.341 179.341 178.542 0.799 RESID 61 (R): CA 59.467 59.467 58.557 0.910 RESID 61 (R): CB 29.401 29.401 29.756 -0.355 RESID 61 (R): H 8.620 8.620 8.312 0.308 RESID 62 (N): N 118.085 118.085 117.172 0.913 RESID 62 (N): HA 4.277 4.277 4.321 -0.044 RESID 62 (N): C 174.852 174.852 176.452 -1.600 RESID 62 (N): CA 56.465 56.465 56.205 0.260 RESID 62 (N): CB 39.007 39.007 38.185 0.822 RESID 62 (N): H 7.781 7.781 7.962 -0.181 RESID 63 (A): N 119.580 119.580 123.033 -3.453 RESID 63 (A): HA 3.748 3.748 4.422 -0.674 RESID 63 (A): C 178.862 178.862 179.318 -0.456 RESID 63 (A): CA 54.961 54.961 54.730 0.231 RESID 63 (A): CB 18.541 18.541 18.757 -0.216 RESID 63 (A): H 6.775 6.775 7.305 -0.530 RESID 64 (R): N 114.991 114.991 118.481 -3.490 RESID 64 (R): HA 3.840 3.840 4.136 -0.296 RESID 64 (R): C 179.776 179.776 178.633 1.143 RESID 64 (R): CA 60.182 60.182 58.037 2.145 RESID 64 (R): CB 29.247 29.247 29.669 -0.423 RESID 64 (R): H 8.737 8.737 8.452 0.285 RESID 65 (A): N 123.698 123.698 121.281 2.417 RESID 65 (A): HA 4.127 4.127 4.267 -0.140 RESID 65 (A): C 179.561 179.561 178.541 1.020 RESID 65 (A): CA 54.948 54.948 54.530 0.418 RESID 65 (A): CB 17.891 17.891 18.325 -0.434 RESID 65 (A): H 7.820 7.820 7.559 0.261 RESID 66 (A): N 123.811 123.811 120.076 3.735 RESID 66 (A): HA 2.067 2.067 3.673 -1.606 RESID 66 (A): C 179.260 179.260 179.209 0.051 RESID 66 (A): CA 54.309 54.309 54.396 -0.087 RESID 66 (A): CB 19.308 19.308 19.128 0.180 RESID 66 (A): H 7.538 7.538 7.393 0.145 RESID 67 (V): N 116.571 116.571 118.288 -1.717 RESID 67 (V): HA 3.355 3.355 3.695 -0.340 RESID 67 (V): C 177.744 177.744 177.497 0.247 RESID 67 (V): CA 66.530 66.530 66.759 -0.229 RESID 67 (V): CB 31.967 31.967 31.665 0.302 RESID 67 (V): H 7.612 7.612 8.358 -0.746 RESID 68 (A): N 118.239 118.239 120.124 -1.885 RESID 68 (A): HA 4.121 4.121 4.322 -0.201 RESID 68 (A): C 180.749 180.749 178.124 2.625 RESID 68 (A): CA 54.352 54.352 53.418 0.934 RESID 68 (A): CB 18.097 18.097 18.720 -0.623 RESID 68 (A): H 7.549 7.549 7.532 0.017 RESID 69 (G): N 103.748 103.748 105.324 -1.576 RESID 69 (G): C 175.627 175.627 174.942 0.685 RESID 69 (G): CA 46.086 46.086 45.032 1.054 RESID 69 (G): H 8.135 8.135 7.303 0.832 RESID 70 (E): N 114.571 114.571 116.339 -1.768 RESID 70 (E): HA 4.632 4.632 4.360 0.272 RESID 70 (E): C 176.392 176.392 175.052 1.340 RESID 70 (E): CA 55.198 55.198 55.880 -0.682 RESID 70 (E): CB 31.372 31.372 31.869 -0.497 RESID 70 (E): H 7.653 7.653 7.585 0.068 RESID 71 (D): N 118.127 118.127 121.104 -2.977 RESID 71 (D): HA 4.285 4.285 4.357 -0.072 RESID 71 (D): C 178.699 178.699 177.042 1.657 RESID 71 (D): CA 57.542 57.542 56.008 1.534 RESID 71 (D): CB 41.370 41.370 40.186 1.184 RESID 71 (D): H 8.026 8.026 7.584 0.442 RESID 72 (G): N 114.353 114.353 113.734 0.619 RESID 72 (G): C 173.792 173.792 174.386 -0.594 RESID 72 (G): CA 45.759 45.759 45.131 0.628 RESID 72 (G): H 8.292 8.292 8.097 0.195 RESID 73 (R): N 121.996 121.996 118.803 3.193 RESID 73 (R): HA 4.186 4.186 4.423 -0.237 RESID 73 (R): C 175.188 175.188 174.766 0.422 RESID 73 (R): CA 56.476 56.476 54.941 1.535 RESID 73 (R): CB 31.319 31.319 31.191 0.128 RESID 73 (R): H 7.981 7.981 7.914 0.067 RESID 74 (M): N 125.120 125.120 120.592 4.528 RESID 74 (M): HA 4.795 4.795 4.663 0.132 RESID 74 (M): C 175.727 175.727 174.841 0.886 RESID 74 (M): CA 55.054 55.054 54.625 0.429 RESID 74 (M): CB 33.076 33.076 34.357 -1.281 RESID 74 (M): H 8.710 8.710 8.303 0.407 RESID 75 (I): N 127.530 127.530 125.741 1.789 RESID 75 (I): HA 4.387 4.387 4.429 -0.043 RESID 75 (I): C 175.277 175.277 175.634 -0.357 RESID 75 (I): CA 59.731 59.731 60.584 -0.853 RESID 75 (I): CB 40.407 40.407 41.403 -0.995 RESID 75 (I): H 8.583 8.583 8.746 -0.163 RESID 76 (A): N 132.166 132.166 130.081 2.085 RESID 76 (A): HA 4.032 4.032 3.990 0.042 RESID 76 (A): C 177.206 177.206 177.715 -0.509 RESID 76 (A): CA 52.872 52.872 53.255 -0.383 RESID 76 (A): CB 17.248 17.248 17.359 -0.111 RESID 76 (A): H 9.540 9.540 9.040 0.500 RESID 77 (G): N 101.685 101.685 102.810 -1.125 RESID 77 (G): C 174.206 174.206 173.899 0.307 RESID 77 (G): CA 45.767 45.767 44.877 0.890 RESID 77 (G): H 8.446 8.446 8.340 0.106 RESID 78 (Q): N 118.947 118.947 120.202 -1.255 RESID 78 (Q): HA 4.731 4.731 4.656 0.075 RESID 78 (Q): C 174.047 174.047 174.835 -0.788 RESID 78 (Q): CA 54.261 54.261 54.430 -0.169 RESID 78 (Q): CB 32.104 32.104 31.633 0.471 RESID 78 (Q): H 7.708 7.708 8.121 -0.413 RESID 79 (V): N 123.383 123.383 126.976 -3.593 RESID 79 (V): HA 4.014 4.014 4.468 -0.454 RESID 79 (V): C 176.348 176.348 176.344 0.004 RESID 79 (V): CA 62.668 62.668 63.610 -0.942 RESID 79 (V): CB 32.129 32.129 32.280 -0.151 RESID 79 (V): H 8.570 8.570 8.536 0.034 RESID 80 (L): N 128.544 128.544 126.434 2.110 RESID 80 (L): HA 4.308 4.308 4.699 -0.391 RESID 80 (L): C 176.522 176.522 176.235 0.287 RESID 80 (L): CA 55.901 55.901 53.399 2.502 RESID 80 (L): CB 42.899 42.899 43.910 -1.011 RESID 80 (L): H 9.002 9.002 8.445 0.557 RESID 81 (D): N 124.135 124.135 121.855 2.280 RESID 81 (D): HA 5.221 5.221 5.237 -0.016 RESID 81 (D): C 174.660 174.660 174.745 -0.085 RESID 81 (D): CA 52.987 52.987 53.090 -0.103 RESID 81 (D): CB 42.767 42.767 42.574 0.193 RESID 81 (D): H 7.718 7.718 8.345 -0.627 RESID 82 (I): N 123.344 123.344 125.200 -1.856 RESID 82 (I): HA 5.397 5.397 4.824 0.573 RESID 82 (I): C 174.521 174.521 174.662 -0.141 RESID 82 (I): CA 59.134 59.134 59.856 -0.722 RESID 82 (I): CB 40.967 40.967 40.710 0.257 RESID 82 (I): H 9.071 9.071 8.880 0.191 RESID 83 (N): N 116.447 116.447 123.537 -7.090 RESID 83 (N): HA 4.842 4.842 5.057 -0.215 RESID 83 (N): C 174.566 174.566 173.445 1.121 RESID 83 (N): CA 53.128 53.128 52.436 0.692 RESID 83 (N): CB 43.074 43.074 42.580 0.494 RESID 83 (N): H 8.494 8.494 8.621 -0.127 RESID 84 (L): N 123.786 123.786 122.735 1.051 RESID 84 (L): HA 4.720 4.720 4.356 0.364 RESID 84 (L): C 180.969 180.969 178.311 2.658 RESID 84 (L): CA 56.357 56.357 56.453 -0.096 RESID 84 (L): CB 41.319 41.319 43.397 -2.078 RESID 84 (L): H 9.414 9.414 8.782 0.632 RESID 85 (A): N 127.577 127.577 129.155 -1.578 RESID 85 (A): HA 4.048 4.048 4.354 -0.306 RESID 85 (A): C 177.932 177.932 176.804 1.128 RESID 85 (A): CA 56.349 56.349 54.264 2.085 RESID 85 (A): CB 17.987 17.987 19.065 -1.078 RESID 85 (A): H 9.279 9.279 8.312 0.967 RESID 86 (A): N 116.071 116.071 117.580 -1.509 RESID 86 (A): HA 4.411 4.411 4.421 -0.010 RESID 86 (A): C 176.153 176.153 176.656 -0.503 RESID 86 (A): CA 51.729 51.729 52.038 -0.309 RESID 86 (A): CB 19.310 19.310 19.587 -0.277 RESID 86 (A): H 8.687 8.687 8.103 0.584 RESID 87 (E): N 118.959 118.959 119.586 -0.627 RESID 87 (E): HA 4.736 4.736 4.635 0.101 RESID 87 (E): C 171.677 171.677 173.944 -2.267 RESID 87 (E): CA 53.172 53.172 53.410 -0.238 RESID 87 (E): CB 29.973 29.973 30.275 -0.302 RESID 87 (E): H 7.901 7.901 7.784 0.117 RESID 88 (P): HA 4.343 4.343 4.426 -0.083 RESID 88 (P): C 177.303 177.303 176.206 1.097 RESID 88 (P): CA 62.918 62.918 63.323 -0.405 RESID 88 (P): CB 31.898 31.898 32.346 -0.448 RESID 89 (K): N 121.298 121.298 121.280 0.018 RESID 89 (K): HA 4.227 4.227 4.459 -0.232 RESID 89 (K): C 177.690 177.690 176.240 1.450 RESID 89 (K): CA 56.802 56.802 56.024 0.778 RESID 89 (K): CB 33.504 33.504 33.201 0.303 RESID 89 (K): H 7.973 7.973 8.482 -0.509 RESID 90 (V): N 120.788 120.788 113.916 6.872 RESID 90 (V): HA 3.929 3.929 4.402 -0.473 RESID 90 (V): C 176.170 176.170 176.127 0.043 RESID 90 (V): CA 63.217 63.217 62.846 0.370 RESID 90 (V): CB 32.346 32.346 32.430 -0.084 RESID 90 (V): H 8.216 8.216 8.192 0.024 RESID 91 (N): N 119.438 119.438 119.822 -0.384 RESID 91 (N): HA 4.659 4.659 4.605 0.054 RESID 91 (N): C 175.173 175.173 175.101 0.072 RESID 91 (N): CA 53.037 53.037 53.927 -0.890 RESID 91 (N): CB 38.167 38.167 38.470 -0.303 RESID 91 (N): H 8.451 8.451 8.291 0.160 RESID 92 (R): N 120.958 120.958 121.425 -0.467 RESID 92 (R): HA 4.237 4.237 4.307 -0.070 RESID 92 (R): C 177.002 177.002 176.564 0.438 RESID 92 (R): CA 56.644 56.644 56.289 0.354 RESID 92 (R): CB 30.526 30.526 29.483 1.042 RESID 92 (R): H 7.978 7.978 7.894 0.084 RESID 93 (G): N 110.275 110.275 112.808 -2.533 RESID 93 (G): C 174.246 174.246 174.436 -0.190 RESID 93 (G): CA 45.384 45.384 44.839 0.545 RESID 93 (G): H 8.604 8.604 7.986 0.618 RESID 94 (K): N 120.750 120.750 118.302 2.448 RESID 94 (K): HA 4.297 4.297 4.509 -0.212 RESID 94 (K): C 176.525 176.525 175.419 1.106 RESID 94 (K): CA 56.044 56.044 56.236 -0.192 RESID 94 (K): CB 33.025 33.025 34.037 -1.012 RESID 94 (K): H 8.113 8.113 8.347 -0.234 RESID 95 (A): N 124.912 124.912 121.770 3.142 RESID 95 (A): HA 4.299 4.299 4.694 -0.395 RESID 95 (A): C 178.325 178.325 176.550 1.775 RESID 95 (A): CA 52.752 52.752 51.749 1.003 RESID 95 (A): CB 19.140 19.140 20.956 -1.816 RESID 95 (A): H 8.367 8.367 7.477 0.890 RESID 96 (G): N 108.328 108.328 107.391 0.937 RESID 96 (G): C 174.096 174.096 173.941 0.155 RESID 96 (G): CA 45.241 45.241 45.699 -0.458 RESID 96 (G): H 8.390 8.390 8.824 -0.434 RESID 97 (V): N 119.774 119.774 117.889 1.885 RESID 97 (V): HA 4.077 4.077 4.205 -0.128 RESID 97 (V): C 176.156 176.156 175.626 0.530 RESID 97 (V): CA 62.299 62.299 61.739 0.560 RESID 97 (V): CB 32.854 32.854 33.702 -0.848 RESID 97 (V): H 7.925 7.925 7.340 0.585 RESID 98 (K): N 126.024 126.024 127.946 -1.922 RESID 98 (K): HA 4.326 4.326 4.573 -0.247 RESID 98 (K): C 176.427 176.427 175.652 0.775 RESID 98 (K): CA 56.101 56.101 56.154 -0.053 RESID 98 (K): CB 33.061 33.061 33.014 0.047 RESID 98 (K): H 8.473 8.473 8.416 0.057 RESID 99 (R): N 123.644 123.644 119.205 4.439 RESID 99 (R): HA 4.379 4.379 4.512 -0.133 RESID 99 (R): C 176.231 176.231 176.458 -0.227 RESID 99 (R): CA 55.932 55.932 55.152 0.780 RESID 99 (R): CB 31.267 31.267 32.168 -0.901 RESID 99 (R): H 8.464 8.464 7.563 0.901 RESID 100 (S): N 117.863 117.863 118.173 -0.310 RESID 100 (S): HA 4.449 4.449 4.405 0.044 RESID 100 (S): C 174.556 174.556 174.991 -0.435 RESID 100 (S): CA 57.985 57.985 59.733 -1.748 RESID 100 (S): CB 64.167 64.167 63.355 0.812 RESID 100 (S): H 8.516 8.516 8.573 -0.057 RESID 101 (A): N 126.048 126.048 122.279 3.769 RESID 101 (A): HA 4.257 4.257 4.070 0.187 RESID 101 (A): C 178.047 178.047 177.598 0.449 RESID 101 (A): CA 53.348 53.348 54.236 -0.888 RESID 101 (A): CB 18.945 18.945 17.255 1.690 RESID 101 (A): H 8.538 8.538 8.165 0.373 RESID 102 (A): N 121.566 121.566 119.548 2.018 RESID 102 (A): HA 4.225 4.225 4.610 -0.385 RESID 102 (A): C 178.254 178.254 178.098 0.156 RESID 102 (A): CA 53.045 53.045 52.134 0.911 RESID 102 (A): CB 19.043 19.043 19.501 -0.458 RESID 102 (A): H 8.212 8.212 8.127 0.085 RESID 103 (E): N 118.735 118.735 119.086 -0.351 RESID 103 (E): HA 4.201 4.201 4.190 0.011 RESID 103 (E): C 176.516 176.516 176.996 -0.480 RESID 103 (E): CA 56.656 56.656 57.944 -1.288 RESID 103 (E): CB 30.227 30.227 29.167 1.060 RESID 103 (E): H 8.071 8.071 8.897 -0.826 RESID 104 (M): N 120.106 120.106 116.949 3.157 RESID 104 (M): HA 4.326 4.326 4.428 -0.102 RESID 104 (M): C 175.862 175.862 174.904 0.958 RESID 104 (M): CA 55.939 55.939 55.587 0.352 RESID 104 (M): CB 32.999 32.999 33.008 -0.009 RESID 104 (M): H 8.073 8.073 7.926 0.147 RESID 105 (Y): N 120.285 120.285 116.519 3.766 RESID 105 (Y): HA 4.653 4.653 4.733 -0.080 RESID 105 (Y): C 175.319 175.319 175.802 -0.483 RESID 105 (Y): CA 57.595 57.595 57.859 -0.264 RESID 105 (Y): CB 38.939 38.939 40.080 -1.141 RESID 105 (Y): H 8.126 8.126 7.759 0.367 N HA C CA CB H RESID 4 (N): -0.134 0.266 1.320 -0.143 -0.093 0.159 RESID 5 (V): 1.025 -0.425 2.028 3.193 -1.885 0.897 RESID 6 (T): 3.354 0.252 0.851 -0.621 -0.027 1.071 RESID 7 (N): 0.836 -0.110 3.223 -0.708 -0.601 -0.154 RESID 8 (K): -1.535 -0.365 4.605 2.768 -3.491 0.360 RESID 9 (T): -1.002 -0.012 1.054 -0.131 -0.029 0.190 RESID 10 (D): -3.089 0.103 -2.809 -0.981 -1.794 -0.048 RESID 11 (P): ----- -0.222 1.890 1.646 0.062 ----- RESID 12 (R): 0.115 -0.437 3.632 2.033 -1.947 -0.115 RESID 13 (S): 3.282 -0.434 2.587 -0.120 -1.473 -0.183 RESID 14 (M): 5.679 -0.458 3.568 1.164 -0.968 0.630 RESID 15 (N): -1.330 -0.285 -4.022 -0.349 -2.663 0.342 RESID 16 (S): -8.684 -0.082 -1.569 -2.003 -0.193 -0.544 RESID 17 (R): 1.126 0.315 -0.202 -0.769 -0.607 -0.166 RESID 18 (V): -0.083 0.208 0.872 -0.478 -0.657 0.263 RESID 19 (F): -2.840 0.273 -1.540 1.811 -0.280 -0.094 RESID 20 (I): -1.207 -0.246 -1.372 -0.590 1.024 -0.595 RESID 21 (G): 1.517 ----- -0.162 0.594 ----- 0.453 RESID 22 (N): 0.488 0.007 0.310 -0.278 1.093 -1.288 RESID 23 (L): 0.049 -0.748 0.309 -0.667 0.004 -0.618 RESID 24 (N): 1.555 0.280 0.324 -3.908 -2.879 0.319 RESID 25 (T): 10.999 0.257 0.388 -0.836 0.548 0.173 RESID 26 (L): 2.907 -0.045 0.905 0.621 -0.887 0.069 RESID 27 (V): -0.901 -0.125 -0.547 -0.259 2.488 -0.747 RESID 28 (V): 2.099 -0.306 -0.497 1.186 -0.905 0.573 RESID 29 (K): 0.392 -0.051 0.705 -0.961 -1.295 0.977 RESID 30 (K): 1.804 -0.405 1.062 2.837 0.839 0.274 RESID 31 (S): -2.351 -0.583 3.517 1.841 -1.841 0.536 RESID 32 (D): 0.577 -0.293 -0.311 1.352 -0.864 -0.937 RESID 33 (V): -0.078 -0.481 2.043 0.557 -0.414 -0.232 RESID 34 (E): 2.352 -0.463 2.808 3.010 0.597 0.021 RESID 35 (A): 1.564 -0.526 3.452 3.097 -2.677 0.035 RESID 36 (I): -0.476 -0.407 2.436 2.212 0.167 0.249 RESID 37 (F): -3.768 -0.632 2.111 3.165 -3.215 0.241 RESID 38 (S): 6.782 0.127 -0.062 1.372 -0.758 0.329 RESID 39 (K): 1.003 -0.110 0.825 0.848 -0.011 -0.858 RESID 40 (Y): -4.233 -0.308 -0.140 0.845 -1.552 -0.475 RESID 41 (G): 2.671 ----- -1.245 -0.276 ----- 0.135 RESID 42 (K): -3.954 -0.145 0.517 0.387 0.224 -0.444 RESID 43 (I): -0.149 -0.455 0.538 -0.329 0.147 0.073 RESID 44 (V): 1.803 -0.144 1.536 1.050 -0.715 -0.023 RESID 45 (G): 2.310 ----- -0.599 -0.634 ----- 0.075 RESID 46 (C): 3.230 -0.434 -0.423 0.891 -2.842 -0.106 RESID 47 (S): 3.041 0.059 -0.326 -0.896 0.015 -0.535 RESID 48 (V): 0.420 -0.146 -1.184 1.298 -1.014 0.244 RESID 49 (H): 6.184 -0.234 0.060 0.237 0.102 -0.305 RESID 50 (K): 1.861 0.321 -1.719 0.790 -1.264 -0.249 RESID 51 (G): 2.762 ----- 1.213 -0.651 ----- 0.107 RESID 52 (F): -2.477 -0.370 -1.264 0.827 -0.288 -0.236 RESID 53 (A): 0.669 -0.057 -1.574 -0.715 2.265 0.210 RESID 54 (F): -4.247 -0.110 1.576 -0.408 -0.221 -0.253 RESID 55 (V): -1.115 -0.427 -0.958 1.408 -1.071 -0.636 RESID 56 (Q): 5.563 -0.294 -0.129 0.325 -0.186 0.656 RESID 57 (Y): 3.815 -0.110 -1.302 2.311 -1.045 -0.192 RESID 58 (V): -2.273 0.248 0.102 -0.475 0.887 0.691 RESID 59 (N): -0.999 0.308 -0.190 -0.422 2.174 -0.184 RESID 60 (E): 4.440 0.128 0.360 -0.805 0.659 -0.108 RESID 61 (R): -0.647 -0.043 0.799 0.910 -0.355 0.308 RESID 62 (N): 0.913 -0.044 -1.600 0.260 0.822 -0.181 RESID 63 (A): -3.453 -0.674 -0.456 0.231 -0.216 -0.530 RESID 64 (R): -3.490 -0.296 1.143 2.145 -0.423 0.285 RESID 65 (A): 2.417 -0.140 1.020 0.418 -0.434 0.261 RESID 66 (A): 3.735 -1.606 0.051 -0.087 0.180 0.145 RESID 67 (V): -1.717 -0.340 0.247 -0.229 0.302 -0.746 RESID 68 (A): -1.885 -0.201 2.625 0.934 -0.623 0.017 RESID 69 (G): -1.576 ----- 0.685 1.054 ----- 0.832 RESID 70 (E): -1.768 0.272 1.340 -0.682 -0.497 0.068 RESID 71 (D): -2.977 -0.072 1.657 1.534 1.184 0.442 RESID 72 (G): 0.619 ----- -0.594 0.628 ----- 0.195 RESID 73 (R): 3.193 -0.237 0.422 1.535 0.128 0.067 RESID 74 (M): 4.528 0.132 0.886 0.429 -1.281 0.407 RESID 75 (I): 1.789 -0.043 -0.357 -0.853 -0.995 -0.163 RESID 76 (A): 2.085 0.042 -0.509 -0.383 -0.111 0.500 RESID 77 (G): -1.125 ----- 0.307 0.890 ----- 0.106 RESID 78 (Q): -1.255 0.075 -0.788 -0.169 0.471 -0.413 RESID 79 (V): -3.593 -0.454 0.004 -0.942 -0.151 0.034 RESID 80 (L): 2.110 -0.391 0.287 2.502 -1.011 0.557 RESID 81 (D): 2.280 -0.016 -0.085 -0.103 0.193 -0.627 RESID 82 (I): -1.856 0.573 -0.141 -0.722 0.257 0.191 RESID 83 (N): -7.090 -0.215 1.121 0.692 0.494 -0.127 RESID 84 (L): 1.051 0.364 2.658 -0.096 -2.078 0.632 RESID 85 (A): -1.578 -0.306 1.128 2.085 -1.078 0.967 RESID 86 (A): -1.509 -0.010 -0.503 -0.309 -0.277 0.584 RESID 87 (E): -0.627 0.101 -2.267 -0.238 -0.302 0.117 RESID 88 (P): ----- -0.083 1.097 -0.405 -0.448 ----- RESID 89 (K): 0.018 -0.232 1.450 0.778 0.303 -0.509 RESID 90 (V): 6.872 -0.473 0.043 0.370 -0.084 0.024 RESID 91 (N): -0.384 0.054 0.072 -0.890 -0.303 0.160 RESID 92 (R): -0.467 -0.070 0.438 0.354 1.042 0.084 RESID 93 (G): -2.533 ----- -0.190 0.545 ----- 0.618 RESID 94 (K): 2.448 -0.212 1.106 -0.192 -1.012 -0.234 RESID 95 (A): 3.142 -0.395 1.775 1.003 -1.816 0.890 RESID 96 (G): 0.937 ----- 0.155 -0.458 ----- -0.434 RESID 97 (V): 1.885 -0.128 0.530 0.560 -0.848 0.585 RESID 98 (K): -1.922 -0.247 0.775 -0.053 0.047 0.057 RESID 99 (R): 4.439 -0.133 -0.227 0.780 -0.901 0.901 RESID 100 (S): -0.310 0.044 -0.435 -1.748 0.812 -0.057 RESID 101 (A): 3.769 0.187 0.449 -0.888 1.690 0.373 RESID 102 (A): 2.018 -0.385 0.156 0.911 -0.458 0.085 RESID 103 (E): -0.351 0.011 -0.480 -1.288 1.060 -0.826 RESID 104 (M): 3.157 -0.102 0.958 0.352 -0.009 0.147 RESID 105 (Y): 3.766 -0.080 -0.483 -0.264 -1.141 0.367 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 100 Average Difference: -0.564 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 112 Average Difference: 0.105 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.494 ppm Count: 103 Average Difference: -0.413 +/- 1.443 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 103 Average Difference: -0.378 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 94 Average Difference: 0.403 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 100 Average Difference: -0.062 +/- 0.462 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.546 0.007 RESID 3 (S): C 173.408 173.408 175.628 -2.220 RESID 3 (S): CA 58.273 58.273 56.862 1.411 RESID 3 (S): CB 63.940 63.940 64.309 -0.369 RESID 4 (N): N 120.235 120.235 120.121 0.114 RESID 4 (N): HA 5.217 5.217 5.038 0.179 RESID 4 (N): C 176.243 176.243 175.157 1.086 RESID 4 (N): CA 53.044 53.044 53.400 -0.356 RESID 4 (N): CB 38.732 38.732 38.593 0.139 RESID 4 (N): H 8.774 8.774 8.649 0.125 RESID 5 (V): N 122.554 122.554 120.571 1.983 RESID 5 (V): HA 3.769 3.769 4.153 -0.384 RESID 5 (V): C 177.223 177.223 175.416 1.807 RESID 5 (V): CA 65.811 65.811 62.804 3.007 RESID 5 (V): CB 30.874 30.874 32.413 -1.539 RESID 5 (V): H 8.315 8.315 7.317 0.998 RESID 6 (T): N 118.503 118.503 115.509 2.994 RESID 6 (T): HA 4.678 4.678 4.410 0.268 RESID 6 (T): C 174.350 174.350 173.534 0.816 RESID 6 (T): CA 60.560 60.560 61.185 -0.625 RESID 6 (T): CB 69.833 69.833 69.812 0.021 RESID 6 (T): H 9.394 9.394 8.321 1.073 RESID 7 (N): N 120.872 120.872 120.284 0.588 RESID 7 (N): HA 4.556 4.556 4.649 -0.093 RESID 7 (N): C 176.866 176.866 173.725 3.141 RESID 7 (N): CA 51.897 51.897 52.598 -0.701 RESID 7 (N): CB 38.082 38.082 38.305 -0.223 RESID 7 (N): H 7.976 7.976 8.161 -0.185 RESID 8 (K): N 121.728 121.728 123.321 -1.593 RESID 8 (K): HA 4.256 4.256 4.671 -0.415 RESID 8 (K): C 180.142 180.142 175.562 4.580 RESID 8 (K): CA 58.200 58.200 55.578 2.622 RESID 8 (K): CB 32.292 32.292 35.426 -3.134 RESID 8 (K): H 8.572 8.572 8.056 0.515 RESID 9 (T): N 110.858 110.858 111.671 -0.813 RESID 9 (T): HA 4.463 4.463 4.421 0.042 RESID 9 (T): C 174.485 174.485 173.721 0.764 RESID 9 (T): CA 61.246 61.246 61.126 0.120 RESID 9 (T): CB 69.039 69.039 69.132 -0.093 RESID 9 (T): H 8.691 8.691 8.627 0.064 RESID 10 (D): N 121.014 121.014 123.679 -2.665 RESID 10 (D): HA 4.825 4.825 4.723 0.102 RESID 10 (D): C 173.946 173.946 176.841 -2.895 RESID 10 (D): CA 52.564 52.564 53.520 -0.956 RESID 10 (D): CB 39.601 39.601 41.389 -1.788 RESID 10 (D): H 7.907 7.907 7.939 -0.032 RESID 11 (P): HA 4.155 4.155 4.356 -0.201 RESID 11 (P): C 178.421 178.421 176.614 1.807 RESID 11 (P): CA 66.241 66.241 64.688 1.553 RESID 11 (P): CB 32.198 32.198 32.145 0.053 RESID 12 (R): N 116.361 116.361 116.563 -0.202 RESID 12 (R): HA 4.092 4.092 4.540 -0.448 RESID 12 (R): C 180.446 180.446 177.156 3.290 RESID 12 (R): CA 59.535 59.535 57.719 1.816 RESID 12 (R): CB 29.250 29.250 30.998 -1.748 RESID 12 (R): H 7.940 7.940 8.096 -0.156 RESID 13 (S): N 119.379 119.379 117.022 2.357 RESID 13 (S): HA 4.052 4.052 4.374 -0.322 RESID 13 (S): C 178.762 178.762 175.482 3.280 RESID 13 (S): CA 61.529 61.529 62.137 -0.608 RESID 13 (S): CB 61.778 61.778 63.123 -1.345 RESID 13 (S): H 8.143 8.143 8.409 -0.266 RESID 14 (M): N 120.327 120.327 114.178 6.149 RESID 14 (M): HA 4.097 4.097 4.481 -0.384 RESID 14 (M): C 178.576 178.576 175.174 3.402 RESID 14 (M): CA 58.293 58.293 57.307 0.986 RESID 14 (M): CB 31.813 31.813 32.740 -0.927 RESID 14 (M): H 8.238 8.238 7.757 0.481 RESID 15 (N): N 115.378 115.378 117.069 -1.691 RESID 15 (N): HA 4.625 4.625 4.945 -0.320 RESID 15 (N): C 172.556 172.556 176.737 -4.181 RESID 15 (N): CA 54.029 54.029 54.491 -0.462 RESID 15 (N): CB 38.650 38.650 40.670 -2.021 RESID 15 (N): H 7.968 7.968 7.669 0.299 RESID 16 (S): N 106.215 106.215 115.606 -9.391 RESID 16 (S): HA 4.495 4.495 4.541 -0.046 RESID 16 (S): C 172.121 172.121 173.460 -1.339 RESID 16 (S): CA 56.785 56.785 59.755 -2.970 RESID 16 (S): CB 63.428 63.428 63.478 -0.050 RESID 16 (S): H 7.253 7.253 7.975 -0.722 RESID 17 (R): N 123.348 123.348 121.896 1.452 RESID 17 (R): HA 5.592 5.592 5.184 0.408 RESID 17 (R): C 174.491 174.491 174.735 -0.244 RESID 17 (R): CA 54.379 54.379 55.131 -0.752 RESID 17 (R): CB 32.909 32.909 33.459 -0.550 RESID 17 (R): H 7.405 7.405 7.603 -0.198 RESID 18 (V): N 122.328 122.328 123.533 -1.205 RESID 18 (V): HA 4.709 4.709 4.641 0.068 RESID 18 (V): C 174.863 174.863 174.084 0.779 RESID 18 (V): CA 60.657 60.657 61.320 -0.663 RESID 18 (V): CB 34.302 34.302 35.260 -0.958 RESID 18 (V): H 9.260 9.260 9.066 0.194 RESID 19 (F): N 126.010 126.010 128.838 -2.828 RESID 19 (F): HA 4.466 4.466 4.324 0.142 RESID 19 (F): C 171.967 171.967 173.439 -1.472 RESID 19 (F): CA 57.109 57.109 55.128 1.981 RESID 19 (F): CB 41.023 41.023 41.494 -0.471 RESID 19 (F): H 9.159 9.159 9.328 -0.169 RESID 20 (I): N 126.422 126.422 127.446 -1.024 RESID 20 (I): HA 3.861 3.861 4.112 -0.251 RESID 20 (I): C 173.050 173.050 174.493 -1.443 RESID 20 (I): CA 59.348 59.348 59.967 -0.619 RESID 20 (I): CB 39.200 39.200 38.106 1.094 RESID 20 (I): H 7.716 7.716 8.474 -0.758 RESID 21 (G): N 113.182 113.182 111.172 2.010 RESID 21 (G): C 173.769 173.769 173.692 0.077 RESID 21 (G): CA 43.860 43.860 42.975 0.885 RESID 21 (G): H 8.550 8.550 7.981 0.569 RESID 22 (N): N 116.072 116.072 115.474 0.598 RESID 22 (N): HA 4.347 4.347 4.296 0.051 RESID 22 (N): C 174.205 174.205 174.091 0.114 RESID 22 (N): CA 53.433 53.433 53.870 -0.437 RESID 22 (N): CB 38.826 38.826 38.244 0.582 RESID 22 (N): H 7.291 7.291 8.612 -1.321 RESID 23 (L): N 118.873 118.873 118.342 0.531 RESID 23 (L): HA 3.928 3.928 4.652 -0.724 RESID 23 (L): C 176.551 176.551 176.244 0.307 RESID 23 (L): CA 52.665 52.665 53.379 -0.714 RESID 23 (L): CB 44.349 44.349 44.266 0.083 RESID 23 (L): H 7.279 7.279 7.987 -0.708 RESID 24 (N): N 124.260 124.260 123.013 1.247 RESID 24 (N): HA 4.759 4.759 4.463 0.296 RESID 24 (N): C 175.831 175.831 175.811 0.020 RESID 24 (N): CA 51.640 51.640 55.722 -4.082 RESID 24 (N): CB 35.555 35.555 38.441 -2.886 RESID 24 (N): H 9.075 9.075 8.774 0.301 RESID 25 (T): N 118.101 118.101 106.866 11.235 RESID 25 (T): HA 4.377 4.377 4.097 0.280 RESID 25 (T): C 175.286 175.286 174.326 0.960 RESID 25 (T): CA 63.324 63.324 63.848 -0.524 RESID 25 (T): CB 67.439 67.439 67.259 0.180 RESID 25 (T): H 8.226 8.226 8.052 0.174 RESID 26 (L): N 121.285 121.285 117.849 3.436 RESID 26 (L): HA 4.311 4.311 4.295 0.016 RESID 26 (L): C 178.244 178.244 177.148 1.096 RESID 26 (L): CA 57.314 57.314 56.393 0.921 RESID 26 (L): CB 41.328 41.328 42.139 -0.811 RESID 26 (L): H 7.670 7.670 7.633 0.037 RESID 27 (V): N 114.562 114.562 115.163 -0.601 RESID 27 (V): HA 4.047 4.047 4.190 -0.143 RESID 27 (V): C 175.200 175.200 175.750 -0.550 RESID 27 (V): CA 63.031 63.031 63.132 -0.101 RESID 27 (V): CB 35.182 35.182 32.676 2.506 RESID 27 (V): H 6.790 6.790 7.535 -0.745 RESID 28 (V): N 121.996 121.996 120.045 1.951 RESID 28 (V): HA 3.859 3.859 4.157 -0.298 RESID 28 (V): C 174.352 174.352 175.089 -0.737 RESID 28 (V): CA 63.192 63.192 62.067 1.125 RESID 28 (V): CB 31.941 31.941 32.820 -0.879 RESID 28 (V): H 8.276 8.276 7.772 0.504 RESID 29 (K): N 124.228 124.228 123.753 0.475 RESID 29 (K): HA 4.602 4.602 4.727 -0.125 RESID 29 (K): C 177.959 177.959 176.626 1.333 RESID 29 (K): CA 53.646 53.646 54.979 -1.333 RESID 29 (K): CB 34.395 34.395 35.613 -1.218 RESID 29 (K): H 8.925 8.925 7.974 0.951 RESID 30 (K): N 123.350 123.350 120.602 2.748 RESID 30 (K): HA 3.654 3.654 4.045 -0.391 RESID 30 (K): C 177.639 177.639 177.011 0.628 RESID 30 (K): CA 61.400 61.400 58.466 2.934 RESID 30 (K): CB 32.649 32.649 32.109 0.540 RESID 30 (K): H 8.993 8.993 8.637 0.356 RESID 31 (S): N 111.465 111.465 111.674 -0.209 RESID 31 (S): HA 4.167 4.167 4.744 -0.577 RESID 31 (S): C 177.617 177.617 174.890 2.727 RESID 31 (S): CA 61.389 61.389 58.651 2.739 RESID 31 (S): CB 61.533 61.533 63.737 -2.204 RESID 31 (S): H 8.669 8.669 8.065 0.604 RESID 32 (D): N 122.187 122.187 122.397 -0.210 RESID 32 (D): HA 4.520 4.520 4.807 -0.287 RESID 32 (D): C 178.194 178.194 178.464 -0.270 RESID 32 (D): CA 57.188 57.188 56.151 1.037 RESID 32 (D): CB 41.847 41.847 42.046 -0.199 RESID 32 (D): H 7.141 7.141 8.009 -0.868 RESID 33 (V): N 120.138 120.138 120.022 0.116 RESID 33 (V): HA 3.461 3.461 3.971 -0.510 RESID 33 (V): C 178.624 178.624 176.657 1.967 RESID 33 (V): CA 67.374 67.374 66.754 0.620 RESID 33 (V): CB 31.285 31.285 31.683 -0.398 RESID 33 (V): H 7.956 7.956 8.256 -0.300 RESID 34 (E): N 118.717 118.717 116.628 2.089 RESID 34 (E): HA 3.754 3.754 4.235 -0.481 RESID 34 (E): C 178.701 178.701 175.970 2.731 RESID 34 (E): CA 60.505 60.505 57.467 3.038 RESID 34 (E): CB 29.344 29.344 28.794 0.550 RESID 34 (E): H 8.637 8.637 8.425 0.212 RESID 35 (A): N 121.541 121.541 120.169 1.372 RESID 35 (A): HA 4.149 4.149 4.587 -0.438 RESID 35 (A): C 180.483 180.483 177.288 3.195 RESID 35 (A): CA 55.516 55.516 52.739 2.777 RESID 35 (A): CB 18.048 18.048 20.339 -2.291 RESID 35 (A): H 7.823 7.823 7.954 -0.131 RESID 36 (I): N 117.449 117.449 117.104 0.345 RESID 36 (I): HA 3.663 3.663 4.062 -0.399 RESID 36 (I): C 178.665 178.665 175.863 2.802 RESID 36 (I): CA 64.811 64.811 62.759 2.052 RESID 36 (I): CB 39.790 39.790 39.685 0.105 RESID 36 (I): H 7.773 7.773 7.542 0.231 RESID 37 (F): N 113.524 113.524 117.157 -3.633 RESID 37 (F): HA 4.358 4.358 4.970 -0.612 RESID 37 (F): C 179.593 179.593 177.501 2.092 RESID 37 (F): CA 62.680 62.680 59.300 3.380 RESID 37 (F): CB 37.210 37.210 40.409 -3.199 RESID 37 (F): H 8.566 8.566 8.355 0.211 RESID 38 (S): N 122.025 122.025 115.094 6.931 RESID 38 (S): HA 4.821 4.821 4.738 0.083 RESID 38 (S): C 175.439 175.439 175.521 -0.082 RESID 38 (S): CA 61.519 61.519 60.209 1.310 RESID 38 (S): CB 62.765 62.765 63.542 -0.777 RESID 38 (S): H 8.834 8.834 8.532 0.302 RESID 39 (K): N 119.387 119.387 118.796 0.591 RESID 39 (K): HA 3.961 3.961 4.099 -0.138 RESID 39 (K): C 177.064 177.064 176.135 0.929 RESID 39 (K): CA 58.279 58.279 57.321 0.958 RESID 39 (K): CB 31.586 31.586 31.438 0.148 RESID 39 (K): H 7.054 7.054 8.039 -0.985 RESID 40 (Y): N 114.433 114.433 118.681 -4.248 RESID 40 (Y): HA 4.277 4.277 4.586 -0.309 RESID 40 (Y): C 174.842 174.842 174.913 -0.071 RESID 40 (Y): CA 58.850 58.850 58.029 0.821 RESID 40 (Y): CB 38.427 38.427 40.028 -1.601 RESID 40 (Y): H 6.956 6.956 7.405 -0.449 RESID 41 (G): N 106.514 106.514 103.677 2.837 RESID 41 (G): C 170.573 170.573 171.814 -1.241 RESID 41 (G): CA 44.556 44.556 44.832 -0.276 RESID 41 (G): H 7.428 7.428 7.305 0.123 RESID 42 (K): N 117.788 117.788 121.687 -3.899 RESID 42 (K): HA 4.197 4.197 4.377 -0.180 RESID 42 (K): C 176.536 176.536 176.033 0.503 RESID 42 (K): CA 57.136 57.136 56.637 0.499 RESID 42 (K): CB 32.967 32.967 32.705 0.262 RESID 42 (K): H 8.034 8.034 8.473 -0.439 RESID 43 (I): N 127.104 127.104 127.406 -0.302 RESID 43 (I): HA 4.024 4.024 4.440 -0.416 RESID 43 (I): C 176.993 176.993 176.496 0.497 RESID 43 (I): CA 61.380 61.380 61.771 -0.391 RESID 43 (I): CB 38.913 38.913 38.642 0.271 RESID 43 (I): H 8.711 8.711 8.639 0.072 RESID 44 (V): N 121.993 121.993 120.531 1.462 RESID 44 (V): HA 4.364 4.364 4.501 -0.137 RESID 44 (V): C 176.853 176.853 175.320 1.533 RESID 44 (V): CA 61.858 61.858 60.915 0.943 RESID 44 (V): CB 32.552 32.552 33.262 -0.710 RESID 44 (V): H 8.711 8.711 8.746 -0.035 RESID 45 (G): N 109.507 109.507 107.301 2.206 RESID 45 (G): C 171.266 171.266 171.724 -0.458 RESID 45 (G): CA 45.009 45.009 45.621 -0.612 RESID 45 (G): H 7.530 7.530 7.427 0.103 RESID 46 (C): N 124.546 124.546 120.661 3.885 RESID 46 (C): HA 5.031 5.031 5.433 -0.402 RESID 46 (C): C 172.073 172.073 172.432 -0.359 RESID 46 (C): CA 57.963 57.963 57.800 0.163 RESID 46 (C): CB 28.342 28.342 31.351 -3.009 RESID 46 (C): H 8.982 8.982 9.190 -0.208 RESID 47 (S): N 122.933 122.933 119.047 3.886 RESID 47 (S): HA 4.908 4.908 4.823 0.085 RESID 47 (S): C 171.849 171.849 172.004 -0.155 RESID 47 (S): CA 56.585 56.585 57.146 -0.561 RESID 47 (S): CB 65.733 65.733 64.773 0.960 RESID 47 (S): H 8.569 8.569 8.799 -0.230 RESID 48 (V): N 121.588 121.588 125.417 -3.829 RESID 48 (V): HA 4.138 4.138 4.207 -0.069 RESID 48 (V): C 173.991 173.991 175.027 -1.036 RESID 48 (V): CA 62.310 62.310 60.897 1.413 RESID 48 (V): CB 33.924 33.924 33.741 0.183 RESID 48 (V): H 8.565 8.565 8.408 0.157 RESID 49 (H): N 130.308 130.308 124.342 5.966 RESID 49 (H): HA 4.432 4.432 4.708 -0.276 RESID 49 (H): C 173.950 173.950 173.794 0.156 RESID 49 (H): CA 54.651 54.651 53.785 0.867 RESID 49 (H): CB 31.553 31.553 32.577 -1.024 RESID 49 (H): H 8.441 8.441 8.860 -0.419 RESID 50 (K): N 121.937 121.937 119.890 2.047 RESID 50 (K): HA 4.460 4.460 3.954 0.506 RESID 50 (K): C 175.528 175.528 177.137 -1.609 RESID 50 (K): CA 56.289 56.289 56.931 -0.642 RESID 50 (K): CB 30.478 30.478 32.275 -1.797 RESID 50 (K): H 7.926 7.926 8.236 -0.310 RESID 51 (G): N 114.868 114.868 111.482 3.386 RESID 51 (G): C 174.253 174.253 173.126 1.127 RESID 51 (G): CA 45.520 45.520 46.136 -0.617 RESID 51 (G): H 8.644 8.644 8.637 0.007 RESID 52 (F): N 112.790 112.790 115.084 -2.294 RESID 52 (F): HA 5.248 5.248 5.634 -0.386 RESID 52 (F): C 171.606 171.606 172.918 -1.312 RESID 52 (F): CA 55.230 55.230 54.398 0.832 RESID 52 (F): CB 41.045 41.045 41.452 -0.407 RESID 52 (F): H 7.005 7.005 7.206 -0.201 RESID 53 (A): N 119.858 119.858 119.442 0.416 RESID 53 (A): HA 4.835 4.835 5.146 -0.311 RESID 53 (A): C 173.030 173.030 174.669 -1.639 RESID 53 (A): CA 50.346 50.346 50.933 -0.587 RESID 53 (A): CB 24.733 24.733 22.597 2.136 RESID 53 (A): H 8.724 8.724 8.567 0.157 RESID 54 (F): N 112.158 112.158 116.260 -4.102 RESID 54 (F): HA 5.580 5.580 5.672 -0.092 RESID 54 (F): C 175.765 175.765 174.263 1.502 RESID 54 (F): CA 56.604 56.604 57.062 -0.459 RESID 54 (F): CB 44.294 44.294 44.520 -0.226 RESID 54 (F): H 8.764 8.764 9.093 -0.329 RESID 55 (V): N 118.628 118.628 121.126 -2.498 RESID 55 (V): HA 4.212 4.212 4.534 -0.322 RESID 55 (V): C 172.807 172.807 173.682 -0.875 RESID 55 (V): CA 61.877 61.877 61.131 0.746 RESID 55 (V): CB 34.953 34.953 35.843 -0.890 RESID 55 (V): H 8.310 8.310 9.040 -0.730 RESID 56 (Q): N 128.402 128.402 124.807 3.595 RESID 56 (Q): HA 4.565 4.565 4.783 -0.218 RESID 56 (Q): C 173.894 173.894 174.228 -0.334 RESID 56 (Q): CA 54.213 54.213 53.869 0.344 RESID 56 (Q): CB 32.106 32.106 31.848 0.258 RESID 56 (Q): H 9.253 9.253 8.957 0.296 RESID 57 (Y): N 127.617 127.617 124.190 3.427 RESID 57 (Y): HA 5.281 5.281 5.348 -0.067 RESID 57 (Y): C 175.610 175.610 176.890 -1.280 RESID 57 (Y): CA 58.691 58.691 56.641 2.050 RESID 57 (Y): CB 40.069 40.069 40.837 -0.768 RESID 57 (Y): H 8.919 8.919 8.868 0.051 RESID 58 (V): N 116.705 116.705 119.458 -2.753 RESID 58 (V): HA 4.113 4.113 3.821 0.292 RESID 58 (V): C 175.860 175.860 175.177 0.683 RESID 58 (V): CA 64.029 64.029 64.533 -0.504 RESID 58 (V): CB 33.049 33.049 32.212 0.837 RESID 58 (V): H 9.458 9.458 8.776 0.682 RESID 59 (N): N 112.563 112.563 111.466 1.097 RESID 59 (N): HA 5.150 5.150 4.884 0.266 RESID 59 (N): C 174.483 174.483 175.441 -0.958 RESID 59 (N): CA 51.952 51.952 51.834 0.118 RESID 59 (N): CB 42.177 42.177 40.592 1.585 RESID 59 (N): H 7.230 7.230 7.432 -0.202 RESID 60 (E): N 124.320 124.320 120.674 3.646 RESID 60 (E): HA 4.315 4.315 4.131 0.184 RESID 60 (E): C 178.202 178.202 177.705 0.497 RESID 60 (E): CA 58.781 58.781 59.407 -0.626 RESID 60 (E): CB 30.378 30.378 29.859 0.519 RESID 60 (E): H 8.807 8.807 8.909 -0.102 RESID 61 (R): N 118.347 118.347 118.998 -0.651 RESID 61 (R): HA 3.990 3.990 4.037 -0.047 RESID 61 (R): C 179.341 179.341 178.575 0.766 RESID 61 (R): CA 59.467 59.467 58.538 0.930 RESID 61 (R): CB 29.401 29.401 29.753 -0.352 RESID 61 (R): H 8.620 8.620 8.287 0.333 RESID 62 (N): N 118.085 118.085 117.364 0.721 RESID 62 (N): HA 4.277 4.277 4.352 -0.075 RESID 62 (N): C 174.852 174.852 176.515 -1.663 RESID 62 (N): CA 56.465 56.465 56.169 0.296 RESID 62 (N): CB 39.007 39.007 38.224 0.783 RESID 62 (N): H 7.781 7.781 7.897 -0.116 RESID 63 (A): N 119.580 119.580 123.372 -3.792 RESID 63 (A): HA 3.748 3.748 4.414 -0.666 RESID 63 (A): C 178.862 178.862 179.289 -0.427 RESID 63 (A): CA 54.961 54.961 54.870 0.091 RESID 63 (A): CB 18.541 18.541 18.783 -0.242 RESID 63 (A): H 6.775 6.775 7.379 -0.604 RESID 64 (R): N 114.991 114.991 117.473 -2.482 RESID 64 (R): HA 3.840 3.840 4.123 -0.283 RESID 64 (R): C 179.776 179.776 178.469 1.307 RESID 64 (R): CA 60.182 60.182 57.646 2.536 RESID 64 (R): CB 29.247 29.247 29.704 -0.457 RESID 64 (R): H 8.737 8.737 8.613 0.124 RESID 65 (A): N 123.698 123.698 121.428 2.270 RESID 65 (A): HA 4.127 4.127 4.294 -0.167 RESID 65 (A): C 179.561 179.561 178.555 1.006 RESID 65 (A): CA 54.948 54.948 54.522 0.426 RESID 65 (A): CB 17.891 17.891 18.348 -0.457 RESID 65 (A): H 7.820 7.820 7.537 0.283 RESID 66 (A): N 123.811 123.811 120.250 3.561 RESID 66 (A): HA 2.067 2.067 3.712 -1.645 RESID 66 (A): C 179.260 179.260 179.412 -0.152 RESID 66 (A): CA 54.309 54.309 54.532 -0.223 RESID 66 (A): CB 19.308 19.308 19.033 0.275 RESID 66 (A): H 7.538 7.538 7.394 0.144 RESID 67 (V): N 116.571 116.571 118.271 -1.700 RESID 67 (V): HA 3.355 3.355 3.679 -0.324 RESID 67 (V): C 177.744 177.744 177.581 0.163 RESID 67 (V): CA 66.530 66.530 66.780 -0.250 RESID 67 (V): CB 31.967 31.967 31.673 0.294 RESID 67 (V): H 7.612 7.612 8.224 -0.612 RESID 68 (A): N 118.239 118.239 120.380 -2.141 RESID 68 (A): HA 4.121 4.121 4.318 -0.197 RESID 68 (A): C 180.749 180.749 178.166 2.583 RESID 68 (A): CA 54.352 54.352 53.587 0.765 RESID 68 (A): CB 18.097 18.097 18.610 -0.513 RESID 68 (A): H 7.549 7.549 7.554 -0.005 RESID 69 (G): N 103.748 103.748 104.947 -1.199 RESID 69 (G): C 175.627 175.627 174.788 0.839 RESID 69 (G): CA 46.086 46.086 44.974 1.112 RESID 69 (G): H 8.135 8.135 7.320 0.815 RESID 70 (E): N 114.571 114.571 116.268 -1.697 RESID 70 (E): HA 4.632 4.632 4.347 0.285 RESID 70 (E): C 176.392 176.392 174.976 1.416 RESID 70 (E): CA 55.198 55.198 55.961 -0.763 RESID 70 (E): CB 31.372 31.372 31.976 -0.604 RESID 70 (E): H 7.653 7.653 7.589 0.064 RESID 71 (D): N 118.127 118.127 121.259 -3.132 RESID 71 (D): HA 4.285 4.285 4.359 -0.074 RESID 71 (D): C 178.699 178.699 177.035 1.664 RESID 71 (D): CA 57.542 57.542 55.937 1.605 RESID 71 (D): CB 41.370 41.370 40.162 1.208 RESID 71 (D): H 8.026 8.026 7.572 0.454 RESID 72 (G): N 114.353 114.353 113.730 0.623 RESID 72 (G): C 173.792 173.792 174.360 -0.568 RESID 72 (G): CA 45.759 45.759 45.125 0.634 RESID 72 (G): H 8.292 8.292 8.079 0.213 RESID 73 (R): N 121.996 121.996 118.805 3.191 RESID 73 (R): HA 4.186 4.186 4.431 -0.245 RESID 73 (R): C 175.188 175.188 174.722 0.466 RESID 73 (R): CA 56.476 56.476 54.921 1.555 RESID 73 (R): CB 31.319 31.319 31.219 0.100 RESID 73 (R): H 7.981 7.981 7.937 0.044 RESID 74 (M): N 125.120 125.120 120.606 4.514 RESID 74 (M): HA 4.795 4.795 4.696 0.099 RESID 74 (M): C 175.727 175.727 174.839 0.888 RESID 74 (M): CA 55.054 55.054 54.725 0.329 RESID 74 (M): CB 33.076 33.076 34.322 -1.246 RESID 74 (M): H 8.710 8.710 8.332 0.378 RESID 75 (I): N 127.530 127.530 125.768 1.762 RESID 75 (I): HA 4.387 4.387 4.430 -0.043 RESID 75 (I): C 175.277 175.277 175.652 -0.375 RESID 75 (I): CA 59.731 59.731 60.559 -0.828 RESID 75 (I): CB 40.407 40.407 41.395 -0.988 RESID 75 (I): H 8.583 8.583 8.857 -0.274 RESID 76 (A): N 132.166 132.166 130.100 2.066 RESID 76 (A): HA 4.032 4.032 3.993 0.039 RESID 76 (A): C 177.206 177.206 177.719 -0.513 RESID 76 (A): CA 52.872 52.872 53.220 -0.348 RESID 76 (A): CB 17.248 17.248 17.334 -0.086 RESID 76 (A): H 9.540 9.540 9.037 0.503 RESID 77 (G): N 101.685 101.685 102.816 -1.131 RESID 77 (G): C 174.206 174.206 173.882 0.324 RESID 77 (G): CA 45.767 45.767 44.879 0.888 RESID 77 (G): H 8.446 8.446 8.357 0.089 RESID 78 (Q): N 118.947 118.947 120.014 -1.067 RESID 78 (Q): HA 4.731 4.731 4.657 0.074 RESID 78 (Q): C 174.047 174.047 174.791 -0.744 RESID 78 (Q): CA 54.261 54.261 54.432 -0.171 RESID 78 (Q): CB 32.104 32.104 31.817 0.287 RESID 78 (Q): H 7.708 7.708 8.107 -0.399 RESID 79 (V): N 123.383 123.383 126.673 -3.290 RESID 79 (V): HA 4.014 4.014 4.478 -0.464 RESID 79 (V): C 176.348 176.348 176.341 0.007 RESID 79 (V): CA 62.668 62.668 63.646 -0.978 RESID 79 (V): CB 32.129 32.129 32.267 -0.138 RESID 79 (V): H 8.570 8.570 8.531 0.039 RESID 80 (L): N 128.544 128.544 126.317 2.227 RESID 80 (L): HA 4.308 4.308 4.695 -0.387 RESID 80 (L): C 176.522 176.522 176.138 0.384 RESID 80 (L): CA 55.901 55.901 53.327 2.574 RESID 80 (L): CB 42.899 42.899 43.995 -1.096 RESID 80 (L): H 9.002 9.002 8.468 0.534 RESID 81 (D): N 124.135 124.135 121.936 2.199 RESID 81 (D): HA 5.221 5.221 5.259 -0.038 RESID 81 (D): C 174.660 174.660 174.634 0.026 RESID 81 (D): CA 52.987 52.987 52.917 0.070 RESID 81 (D): CB 42.767 42.767 42.553 0.214 RESID 81 (D): H 7.718 7.718 8.422 -0.704 RESID 82 (I): N 123.344 123.344 125.742 -2.398 RESID 82 (I): HA 5.397 5.397 4.996 0.401 RESID 82 (I): C 174.521 174.521 174.037 0.484 RESID 82 (I): CA 59.134 59.134 59.858 -0.724 RESID 82 (I): CB 40.967 40.967 41.217 -0.250 RESID 82 (I): H 9.071 9.071 8.969 0.102 RESID 83 (N): N 116.447 116.447 119.891 -3.444 RESID 83 (N): HA 4.842 4.842 4.981 -0.139 RESID 83 (N): C 174.566 174.566 173.586 0.980 RESID 83 (N): CA 53.128 53.128 51.897 1.231 RESID 83 (N): CB 43.074 43.074 40.669 2.405 RESID 83 (N): H 8.494 8.494 8.711 -0.217 RESID 84 (L): N 123.786 123.786 120.322 3.464 RESID 84 (L): HA 4.720 4.720 4.536 0.184 RESID 84 (L): C 180.969 180.969 179.076 1.893 RESID 84 (L): CA 56.357 56.357 55.432 0.925 RESID 84 (L): CB 41.319 41.319 41.149 0.170 RESID 84 (L): H 9.414 9.414 8.879 0.535 RESID 85 (A): N 127.577 127.577 124.955 2.622 RESID 85 (A): HA 4.048 4.048 4.299 -0.251 RESID 85 (A): C 177.932 177.932 176.594 1.338 RESID 85 (A): CA 56.349 56.349 54.220 2.129 RESID 85 (A): CB 17.987 17.987 18.884 -0.897 RESID 85 (A): H 9.279 9.279 8.283 0.996 RESID 86 (A): N 116.071 116.071 116.112 -0.041 RESID 86 (A): HA 4.411 4.411 4.419 -0.008 RESID 86 (A): C 176.153 176.153 176.266 -0.113 RESID 86 (A): CA 51.729 51.729 52.107 -0.378 RESID 86 (A): CB 19.310 19.310 19.959 -0.649 RESID 86 (A): H 8.687 8.687 8.099 0.588 RESID 87 (E): N 118.959 118.959 119.405 -0.446 RESID 87 (E): HA 4.736 4.736 4.746 -0.010 RESID 87 (E): C 171.677 171.677 173.785 -2.108 RESID 87 (E): CA 53.172 53.172 53.026 0.146 RESID 87 (E): CB 29.973 29.973 30.036 -0.063 RESID 87 (E): H 7.901 7.901 7.723 0.178 RESID 88 (P): HA 4.343 4.343 4.559 -0.216 RESID 88 (P): C 177.303 177.303 177.607 -0.304 RESID 88 (P): CA 62.918 62.918 62.916 0.002 RESID 88 (P): CB 31.898 31.898 32.538 -0.640 RESID 89 (K): N 121.298 121.298 121.985 -0.687 RESID 89 (K): HA 4.227 4.227 4.039 0.188 RESID 89 (K): C 177.690 177.690 176.743 0.947 RESID 89 (K): CA 56.802 56.802 58.745 -1.943 RESID 89 (K): CB 33.504 33.504 32.094 1.410 RESID 89 (K): H 7.973 7.973 8.798 -0.825 RESID 90 (V): N 120.788 120.788 115.818 4.970 RESID 90 (V): HA 3.929 3.929 4.096 -0.167 RESID 90 (V): C 176.170 176.170 174.267 1.903 RESID 90 (V): CA 63.217 63.217 62.453 0.764 RESID 90 (V): CB 32.346 32.346 32.883 -0.537 RESID 90 (V): H 8.216 8.216 7.879 0.337 RESID 91 (N): N 119.438 119.438 118.258 1.180 RESID 91 (N): HA 4.659 4.659 5.111 -0.452 RESID 91 (N): C 175.173 175.173 173.974 1.199 RESID 91 (N): CA 53.037 53.037 52.660 0.377 RESID 91 (N): CB 38.167 38.167 40.356 -2.189 RESID 91 (N): H 8.451 8.451 7.812 0.639 RESID 92 (R): N 120.958 120.958 120.716 0.242 RESID 92 (R): HA 4.237 4.237 4.442 -0.205 RESID 92 (R): C 177.002 177.002 177.002 0.000 RESID 92 (R): CA 56.644 56.644 56.617 0.027 RESID 92 (R): CB 30.526 30.526 30.921 -0.395 RESID 92 (R): H 7.978 7.978 8.378 -0.400 RESID 93 (G): N 110.275 110.275 108.192 2.083 RESID 93 (G): C 174.246 174.246 174.543 -0.297 RESID 93 (G): CA 45.384 45.384 45.298 0.086 RESID 93 (G): H 8.604 8.604 7.851 0.753 RESID 94 (K): N 120.750 120.750 119.540 1.210 RESID 94 (K): HA 4.297 4.297 4.371 -0.074 RESID 94 (K): C 176.525 176.525 175.222 1.303 RESID 94 (K): CA 56.044 56.044 56.512 -0.468 RESID 94 (K): CB 33.025 33.025 33.541 -0.516 RESID 94 (K): H 8.113 8.113 8.424 -0.311 RESID 95 (A): N 124.912 124.912 121.002 3.910 RESID 95 (A): HA 4.299 4.299 5.038 -0.740 RESID 95 (A): C 178.325 178.325 176.222 2.103 RESID 95 (A): CA 52.752 52.752 51.348 1.404 RESID 95 (A): CB 19.140 19.140 21.186 -2.046 RESID 95 (A): H 8.367 8.367 7.443 0.924 RESID 96 (G): N 108.328 108.328 108.026 0.302 RESID 96 (G): C 174.096 174.096 174.212 -0.116 RESID 96 (G): CA 45.241 45.241 45.549 -0.308 RESID 96 (G): H 8.390 8.390 8.509 -0.119 RESID 97 (V): N 119.774 119.774 119.347 0.427 RESID 97 (V): HA 4.077 4.077 4.136 -0.059 RESID 97 (V): C 176.156 176.156 175.728 0.428 RESID 97 (V): CA 62.299 62.299 62.472 -0.173 RESID 97 (V): CB 32.854 32.854 32.730 0.124 RESID 97 (V): H 7.925 7.925 7.688 0.237 RESID 98 (K): N 126.024 126.024 127.088 -1.064 RESID 98 (K): HA 4.326 4.326 4.492 -0.167 RESID 98 (K): C 176.427 176.427 176.226 0.201 RESID 98 (K): CA 56.101 56.101 56.204 -0.103 RESID 98 (K): CB 33.061 33.061 33.781 -0.720 RESID 98 (K): H 8.473 8.473 8.519 -0.046 RESID 99 (R): N 123.644 123.644 120.068 3.576 RESID 99 (R): HA 4.379 4.379 4.518 -0.139 RESID 99 (R): C 176.231 176.231 176.316 -0.085 RESID 99 (R): CA 55.932 55.932 55.031 0.901 RESID 99 (R): CB 31.267 31.267 31.886 -0.619 RESID 99 (R): H 8.464 8.464 7.601 0.863 RESID 100 (S): N 117.863 117.863 116.490 1.373 RESID 100 (S): HA 4.449 4.449 4.363 0.086 RESID 100 (S): C 174.556 174.556 174.833 -0.277 RESID 100 (S): CA 57.985 57.985 59.111 -1.126 RESID 100 (S): CB 64.167 64.167 63.344 0.822 RESID 100 (S): H 8.516 8.516 9.131 -0.615 RESID 101 (A): N 126.048 126.048 120.293 5.755 RESID 101 (A): HA 4.257 4.257 3.940 0.317 RESID 101 (A): C 178.047 178.047 176.519 1.528 RESID 101 (A): CA 53.348 53.348 53.862 -0.514 RESID 101 (A): CB 18.945 18.945 17.708 1.237 RESID 101 (A): H 8.538 8.538 8.586 -0.048 RESID 102 (A): N 121.566 121.566 118.191 3.375 RESID 102 (A): HA 4.225 4.225 4.618 -0.393 RESID 102 (A): C 178.254 178.254 177.989 0.265 RESID 102 (A): CA 53.045 53.045 52.019 1.026 RESID 102 (A): CB 19.043 19.043 19.531 -0.488 RESID 102 (A): H 8.212 8.212 8.214 -0.002 RESID 103 (E): N 118.735 118.735 118.634 0.101 RESID 103 (E): HA 4.201 4.201 4.200 0.001 RESID 103 (E): C 176.516 176.516 176.997 -0.481 RESID 103 (E): CA 56.656 56.656 58.160 -1.504 RESID 103 (E): CB 30.227 30.227 29.091 1.136 RESID 103 (E): H 8.071 8.071 8.819 -0.748 RESID 104 (M): N 120.106 120.106 117.011 3.095 RESID 104 (M): HA 4.326 4.326 4.303 0.023 RESID 104 (M): C 175.862 175.862 175.471 0.391 RESID 104 (M): CA 55.939 55.939 55.360 0.579 RESID 104 (M): CB 32.999 32.999 32.305 0.694 RESID 104 (M): H 8.073 8.073 8.076 -0.003 RESID 105 (Y): N 120.285 120.285 116.633 3.652 RESID 105 (Y): HA 4.653 4.653 4.659 -0.006 RESID 105 (Y): C 175.319 175.319 176.802 -1.483 RESID 105 (Y): CA 57.595 57.595 57.510 0.086 RESID 105 (Y): CB 38.939 38.939 39.086 -0.147 RESID 105 (Y): H 8.126 8.126 7.588 0.538 N HA C CA CB H RESID 4 (N): 0.114 0.179 1.086 -0.356 0.139 0.125 RESID 5 (V): 1.983 -0.384 1.807 3.007 -1.539 0.998 RESID 6 (T): 2.994 0.268 0.816 -0.625 0.021 1.073 RESID 7 (N): 0.588 -0.093 3.141 -0.701 -0.223 -0.185 RESID 8 (K): -1.593 -0.415 4.580 2.622 -3.134 0.515 RESID 9 (T): -0.813 0.042 0.764 0.120 -0.093 0.064 RESID 10 (D): -2.665 0.102 -2.895 -0.956 -1.788 -0.032 RESID 11 (P): ----- -0.201 1.807 1.553 0.053 ----- RESID 12 (R): -0.202 -0.448 3.290 1.816 -1.748 -0.156 RESID 13 (S): 2.357 -0.322 3.280 -0.608 -1.345 -0.266 RESID 14 (M): 6.149 -0.384 3.402 0.986 -0.927 0.481 RESID 15 (N): -1.691 -0.320 -4.181 -0.462 -2.021 0.299 RESID 16 (S): -9.391 -0.046 -1.339 -2.970 -0.050 -0.722 RESID 17 (R): 1.452 0.408 -0.244 -0.752 -0.550 -0.198 RESID 18 (V): -1.205 0.068 0.779 -0.663 -0.958 0.194 RESID 19 (F): -2.828 0.142 -1.472 1.981 -0.471 -0.169 RESID 20 (I): -1.024 -0.251 -1.443 -0.619 1.094 -0.758 RESID 21 (G): 2.010 ----- 0.077 0.885 ----- 0.569 RESID 22 (N): 0.598 0.051 0.114 -0.437 0.582 -1.321 RESID 23 (L): 0.531 -0.724 0.307 -0.714 0.083 -0.708 RESID 24 (N): 1.247 0.296 0.020 -4.082 -2.886 0.301 RESID 25 (T): 11.235 0.280 0.960 -0.524 0.180 0.174 RESID 26 (L): 3.436 0.016 1.096 0.921 -0.811 0.037 RESID 27 (V): -0.601 -0.143 -0.550 -0.101 2.506 -0.745 RESID 28 (V): 1.951 -0.298 -0.737 1.125 -0.879 0.504 RESID 29 (K): 0.475 -0.125 1.333 -1.333 -1.218 0.951 RESID 30 (K): 2.748 -0.391 0.628 2.934 0.540 0.356 RESID 31 (S): -0.209 -0.577 2.727 2.739 -2.204 0.604 RESID 32 (D): -0.210 -0.287 -0.270 1.037 -0.199 -0.868 RESID 33 (V): 0.116 -0.510 1.967 0.620 -0.398 -0.300 RESID 34 (E): 2.089 -0.481 2.731 3.038 0.550 0.212 RESID 35 (A): 1.372 -0.438 3.195 2.777 -2.291 -0.131 RESID 36 (I): 0.345 -0.399 2.802 2.052 0.105 0.231 RESID 37 (F): -3.633 -0.612 2.092 3.380 -3.199 0.211 RESID 38 (S): 6.931 0.083 -0.082 1.310 -0.777 0.302 RESID 39 (K): 0.591 -0.138 0.929 0.958 0.148 -0.985 RESID 40 (Y): -4.248 -0.309 -0.071 0.821 -1.601 -0.449 RESID 41 (G): 2.837 ----- -1.241 -0.276 ----- 0.123 RESID 42 (K): -3.899 -0.180 0.503 0.499 0.262 -0.439 RESID 43 (I): -0.302 -0.416 0.497 -0.391 0.271 0.072 RESID 44 (V): 1.462 -0.137 1.533 0.943 -0.710 -0.035 RESID 45 (G): 2.206 ----- -0.458 -0.612 ----- 0.103 RESID 46 (C): 3.885 -0.402 -0.359 0.163 -3.009 -0.208 RESID 47 (S): 3.886 0.085 -0.155 -0.561 0.960 -0.230 RESID 48 (V): -3.829 -0.069 -1.036 1.413 0.183 0.157 RESID 49 (H): 5.966 -0.276 0.156 0.867 -1.024 -0.419 RESID 50 (K): 2.047 0.506 -1.609 -0.642 -1.797 -0.310 RESID 51 (G): 3.386 ----- 1.127 -0.617 ----- 0.007 RESID 52 (F): -2.294 -0.386 -1.312 0.832 -0.407 -0.201 RESID 53 (A): 0.416 -0.311 -1.639 -0.587 2.136 0.157 RESID 54 (F): -4.102 -0.092 1.502 -0.459 -0.226 -0.329 RESID 55 (V): -2.498 -0.322 -0.875 0.746 -0.890 -0.730 RESID 56 (Q): 3.595 -0.218 -0.334 0.344 0.258 0.296 RESID 57 (Y): 3.427 -0.067 -1.280 2.050 -0.768 0.051 RESID 58 (V): -2.753 0.292 0.683 -0.504 0.837 0.682 RESID 59 (N): 1.097 0.266 -0.958 0.118 1.585 -0.202 RESID 60 (E): 3.646 0.184 0.497 -0.626 0.519 -0.102 RESID 61 (R): -0.651 -0.047 0.766 0.930 -0.352 0.333 RESID 62 (N): 0.721 -0.075 -1.663 0.296 0.783 -0.116 RESID 63 (A): -3.792 -0.666 -0.427 0.091 -0.242 -0.604 RESID 64 (R): -2.482 -0.283 1.307 2.536 -0.457 0.124 RESID 65 (A): 2.270 -0.167 1.006 0.426 -0.457 0.283 RESID 66 (A): 3.561 -1.645 -0.152 -0.223 0.275 0.144 RESID 67 (V): -1.700 -0.324 0.163 -0.250 0.294 -0.612 RESID 68 (A): -2.141 -0.197 2.583 0.765 -0.513 -0.005 RESID 69 (G): -1.199 ----- 0.839 1.112 ----- 0.815 RESID 70 (E): -1.697 0.285 1.416 -0.763 -0.604 0.064 RESID 71 (D): -3.132 -0.074 1.664 1.605 1.208 0.454 RESID 72 (G): 0.623 ----- -0.568 0.634 ----- 0.213 RESID 73 (R): 3.191 -0.245 0.466 1.555 0.100 0.044 RESID 74 (M): 4.514 0.099 0.888 0.329 -1.246 0.378 RESID 75 (I): 1.762 -0.043 -0.375 -0.828 -0.988 -0.274 RESID 76 (A): 2.066 0.039 -0.513 -0.348 -0.086 0.503 RESID 77 (G): -1.131 ----- 0.324 0.888 ----- 0.089 RESID 78 (Q): -1.067 0.074 -0.744 -0.171 0.287 -0.399 RESID 79 (V): -3.290 -0.464 0.007 -0.978 -0.138 0.039 RESID 80 (L): 2.227 -0.387 0.384 2.574 -1.096 0.534 RESID 81 (D): 2.199 -0.038 0.026 0.070 0.214 -0.704 RESID 82 (I): -2.398 0.401 0.484 -0.724 -0.250 0.102 RESID 83 (N): -3.444 -0.139 0.980 1.231 2.405 -0.217 RESID 84 (L): 3.464 0.184 1.893 0.925 0.170 0.535 RESID 85 (A): 2.622 -0.251 1.338 2.129 -0.897 0.996 RESID 86 (A): -0.041 -0.008 -0.113 -0.378 -0.649 0.588 RESID 87 (E): -0.446 -0.010 -2.108 0.146 -0.063 0.178 RESID 88 (P): ----- -0.216 -0.304 0.002 -0.640 ----- RESID 89 (K): -0.687 0.188 0.947 -1.943 1.410 -0.825 RESID 90 (V): 4.970 -0.167 1.903 0.764 -0.537 0.337 RESID 91 (N): 1.180 -0.452 1.199 0.377 -2.189 0.639 RESID 92 (R): 0.242 -0.205 0.000 0.027 -0.395 -0.400 RESID 93 (G): 2.083 ----- -0.297 0.086 ----- 0.753 RESID 94 (K): 1.210 -0.074 1.303 -0.468 -0.516 -0.311 RESID 95 (A): 3.910 -0.740 2.103 1.404 -2.046 0.924 RESID 96 (G): 0.302 ----- -0.116 -0.308 ----- -0.119 RESID 97 (V): 0.427 -0.059 0.428 -0.173 0.124 0.237 RESID 98 (K): -1.064 -0.167 0.201 -0.103 -0.720 -0.046 RESID 99 (R): 3.576 -0.139 -0.085 0.901 -0.619 0.863 RESID 100 (S): 1.373 0.086 -0.277 -1.126 0.822 -0.615 RESID 101 (A): 5.755 0.317 1.528 -0.514 1.237 -0.048 RESID 102 (A): 3.375 -0.393 0.265 1.026 -0.488 -0.002 RESID 103 (E): 0.101 0.001 -0.481 -1.504 1.136 -0.748 RESID 104 (M): 3.095 0.023 0.391 0.579 0.694 -0.003 RESID 105 (Y): 3.652 -0.006 -1.483 0.086 -0.147 0.538 DATA CS_STAT_INFO N RMS: 3.008 ppm Count: 100 Average Difference: -0.733 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 112 Average Difference: 0.094 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.488 ppm Count: 103 Average Difference: -0.413 +/- 1.436 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 103 Average Difference: -0.365 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 94 Average Difference: 0.348 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 100 Average Difference: -0.033 +/- 0.482 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.561 -0.008 RESID 3 (S): C 173.408 173.408 174.931 -1.523 RESID 3 (S): CA 58.273 58.273 57.322 0.951 RESID 3 (S): CB 63.940 63.940 64.007 -0.067 RESID 4 (N): N 120.235 120.235 119.473 0.762 RESID 4 (N): HA 5.217 5.217 4.894 0.323 RESID 4 (N): C 176.243 176.243 174.464 1.779 RESID 4 (N): CA 53.044 53.044 53.092 -0.048 RESID 4 (N): CB 38.732 38.732 38.573 0.159 RESID 4 (N): H 8.774 8.774 8.668 0.106 RESID 5 (V): N 122.554 122.554 120.443 2.111 RESID 5 (V): HA 3.769 3.769 4.267 -0.498 RESID 5 (V): C 177.223 177.223 175.414 1.809 RESID 5 (V): CA 65.811 65.811 62.497 3.314 RESID 5 (V): CB 30.874 30.874 32.419 -1.545 RESID 5 (V): H 8.315 8.315 7.626 0.689 RESID 6 (T): N 118.503 118.503 115.305 3.198 RESID 6 (T): HA 4.678 4.678 4.398 0.280 RESID 6 (T): C 174.350 174.350 173.181 1.169 RESID 6 (T): CA 60.560 60.560 61.386 -0.826 RESID 6 (T): CB 69.833 69.833 69.803 0.030 RESID 6 (T): H 9.394 9.394 8.446 0.948 RESID 7 (N): N 120.872 120.872 119.672 1.200 RESID 7 (N): HA 4.556 4.556 4.654 -0.098 RESID 7 (N): C 176.866 176.866 173.834 3.032 RESID 7 (N): CA 51.897 51.897 52.421 -0.524 RESID 7 (N): CB 38.082 38.082 38.840 -0.758 RESID 7 (N): H 7.976 7.976 8.139 -0.163 RESID 8 (K): N 121.728 121.728 123.048 -1.320 RESID 8 (K): HA 4.256 4.256 4.634 -0.378 RESID 8 (K): C 180.142 180.142 175.391 4.751 RESID 8 (K): CA 58.200 58.200 55.816 2.384 RESID 8 (K): CB 32.292 32.292 35.796 -3.504 RESID 8 (K): H 8.572 8.572 8.230 0.342 RESID 9 (T): N 110.858 110.858 110.828 0.030 RESID 9 (T): HA 4.463 4.463 4.486 -0.023 RESID 9 (T): C 174.485 174.485 173.584 0.901 RESID 9 (T): CA 61.246 61.246 60.941 0.305 RESID 9 (T): CB 69.039 69.039 69.426 -0.387 RESID 9 (T): H 8.691 8.691 8.482 0.209 RESID 10 (D): N 121.014 121.014 124.165 -3.151 RESID 10 (D): HA 4.825 4.825 4.779 0.046 RESID 10 (D): C 173.946 173.946 176.687 -2.741 RESID 10 (D): CA 52.564 52.564 53.129 -0.565 RESID 10 (D): CB 39.601 39.601 41.460 -1.859 RESID 10 (D): H 7.907 7.907 7.967 -0.060 RESID 11 (P): HA 4.155 4.155 4.386 -0.231 RESID 11 (P): C 178.421 178.421 176.591 1.830 RESID 11 (P): CA 66.241 66.241 64.638 1.603 RESID 11 (P): CB 32.198 32.198 32.137 0.061 RESID 12 (R): N 116.361 116.361 116.815 -0.454 RESID 12 (R): HA 4.092 4.092 4.561 -0.469 RESID 12 (R): C 180.446 180.446 177.113 3.333 RESID 12 (R): CA 59.535 59.535 57.531 2.004 RESID 12 (R): CB 29.250 29.250 31.269 -2.019 RESID 12 (R): H 7.940 7.940 8.222 -0.282 RESID 13 (S): N 119.379 119.379 116.866 2.513 RESID 13 (S): HA 4.052 4.052 4.351 -0.299 RESID 13 (S): C 178.762 178.762 175.804 2.958 RESID 13 (S): CA 61.529 61.529 61.892 -0.363 RESID 13 (S): CB 61.778 61.778 63.220 -1.442 RESID 13 (S): H 8.143 8.143 8.436 -0.293 RESID 14 (M): N 120.327 120.327 115.074 5.253 RESID 14 (M): HA 4.097 4.097 4.542 -0.445 RESID 14 (M): C 178.576 178.576 174.758 3.818 RESID 14 (M): CA 58.293 58.293 57.407 0.886 RESID 14 (M): CB 31.813 31.813 33.238 -1.425 RESID 14 (M): H 8.238 8.238 7.784 0.454 RESID 15 (N): N 115.378 115.378 116.229 -0.851 RESID 15 (N): HA 4.625 4.625 4.905 -0.280 RESID 15 (N): C 172.556 172.556 176.430 -3.874 RESID 15 (N): CA 54.029 54.029 54.367 -0.338 RESID 15 (N): CB 38.650 38.650 40.232 -1.582 RESID 15 (N): H 7.968 7.968 7.519 0.449 RESID 16 (S): N 106.215 106.215 115.530 -9.315 RESID 16 (S): HA 4.495 4.495 4.593 -0.098 RESID 16 (S): C 172.121 172.121 173.416 -1.295 RESID 16 (S): CA 56.785 56.785 59.303 -2.518 RESID 16 (S): CB 63.428 63.428 63.253 0.175 RESID 16 (S): H 7.253 7.253 8.002 -0.749 RESID 17 (R): N 123.348 123.348 121.174 2.174 RESID 17 (R): HA 5.592 5.592 5.142 0.450 RESID 17 (R): C 174.491 174.491 174.908 -0.417 RESID 17 (R): CA 54.379 54.379 54.886 -0.507 RESID 17 (R): CB 32.909 32.909 33.729 -0.820 RESID 17 (R): H 7.405 7.405 7.682 -0.277 RESID 18 (V): N 122.328 122.328 122.097 0.231 RESID 18 (V): HA 4.709 4.709 4.643 0.066 RESID 18 (V): C 174.863 174.863 173.983 0.880 RESID 18 (V): CA 60.657 60.657 61.105 -0.448 RESID 18 (V): CB 34.302 34.302 35.064 -0.762 RESID 18 (V): H 9.260 9.260 8.973 0.287 RESID 19 (F): N 126.010 126.010 128.606 -2.596 RESID 19 (F): HA 4.466 4.466 4.362 0.104 RESID 19 (F): C 171.967 171.967 173.582 -1.615 RESID 19 (F): CA 57.109 57.109 55.475 1.634 RESID 19 (F): CB 41.023 41.023 41.626 -0.603 RESID 19 (F): H 9.159 9.159 9.260 -0.101 RESID 20 (I): N 126.422 126.422 127.007 -0.585 RESID 20 (I): HA 3.861 3.861 4.094 -0.233 RESID 20 (I): C 173.050 173.050 174.399 -1.349 RESID 20 (I): CA 59.348 59.348 59.908 -0.560 RESID 20 (I): CB 39.200 39.200 38.064 1.136 RESID 20 (I): H 7.716 7.716 8.207 -0.491 RESID 21 (G): N 113.182 113.182 111.323 1.859 RESID 21 (G): C 173.769 173.769 173.914 -0.145 RESID 21 (G): CA 43.860 43.860 43.239 0.621 RESID 21 (G): H 8.550 8.550 7.906 0.644 RESID 22 (N): N 116.072 116.072 115.528 0.544 RESID 22 (N): HA 4.347 4.347 4.351 -0.004 RESID 22 (N): C 174.205 174.205 173.916 0.289 RESID 22 (N): CA 53.433 53.433 53.733 -0.300 RESID 22 (N): CB 38.826 38.826 37.745 1.081 RESID 22 (N): H 7.291 7.291 8.600 -1.309 RESID 23 (L): N 118.873 118.873 118.788 0.085 RESID 23 (L): HA 3.928 3.928 4.674 -0.746 RESID 23 (L): C 176.551 176.551 176.262 0.289 RESID 23 (L): CA 52.665 52.665 53.395 -0.730 RESID 23 (L): CB 44.349 44.349 44.275 0.074 RESID 23 (L): H 7.279 7.279 7.921 -0.642 RESID 24 (N): N 124.260 124.260 123.502 0.758 RESID 24 (N): HA 4.759 4.759 4.465 0.294 RESID 24 (N): C 175.831 175.831 175.699 0.132 RESID 24 (N): CA 51.640 51.640 55.568 -3.928 RESID 24 (N): CB 35.555 35.555 38.476 -2.921 RESID 24 (N): H 9.075 9.075 8.808 0.267 RESID 25 (T): N 118.101 118.101 107.014 11.087 RESID 25 (T): HA 4.377 4.377 4.119 0.258 RESID 25 (T): C 175.286 175.286 174.068 1.218 RESID 25 (T): CA 63.324 63.324 63.685 -0.361 RESID 25 (T): CB 67.439 67.439 67.526 -0.087 RESID 25 (T): H 8.226 8.226 8.090 0.136 RESID 26 (L): N 121.285 121.285 118.218 3.067 RESID 26 (L): HA 4.311 4.311 4.429 -0.118 RESID 26 (L): C 178.244 178.244 176.793 1.451 RESID 26 (L): CA 57.314 57.314 56.172 1.141 RESID 26 (L): CB 41.328 41.328 42.417 -1.089 RESID 26 (L): H 7.670 7.670 7.687 -0.017 RESID 27 (V): N 114.562 114.562 115.916 -1.354 RESID 27 (V): HA 4.047 4.047 4.205 -0.158 RESID 27 (V): C 175.200 175.200 175.667 -0.467 RESID 27 (V): CA 63.031 63.031 62.987 0.044 RESID 27 (V): CB 35.182 35.182 32.980 2.202 RESID 27 (V): H 6.790 6.790 7.560 -0.770 RESID 28 (V): N 121.996 121.996 120.179 1.817 RESID 28 (V): HA 3.859 3.859 4.184 -0.325 RESID 28 (V): C 174.352 174.352 174.822 -0.470 RESID 28 (V): CA 63.192 63.192 61.949 1.243 RESID 28 (V): CB 31.941 31.941 32.906 -0.965 RESID 28 (V): H 8.276 8.276 7.707 0.569 RESID 29 (K): N 124.228 124.228 124.030 0.198 RESID 29 (K): HA 4.602 4.602 4.657 -0.055 RESID 29 (K): C 177.959 177.959 177.187 0.772 RESID 29 (K): CA 53.646 53.646 54.633 -0.987 RESID 29 (K): CB 34.395 34.395 35.705 -1.310 RESID 29 (K): H 8.925 8.925 7.959 0.966 RESID 30 (K): N 123.350 123.350 120.753 2.597 RESID 30 (K): HA 3.654 3.654 4.014 -0.360 RESID 30 (K): C 177.639 177.639 176.604 1.035 RESID 30 (K): CA 61.400 61.400 58.792 2.607 RESID 30 (K): CB 32.649 32.649 31.751 0.898 RESID 30 (K): H 8.993 8.993 8.757 0.236 RESID 31 (S): N 111.465 111.465 113.236 -1.771 RESID 31 (S): HA 4.167 4.167 4.660 -0.493 RESID 31 (S): C 177.617 177.617 174.345 3.272 RESID 31 (S): CA 61.389 61.389 58.580 2.809 RESID 31 (S): CB 61.533 61.533 63.473 -1.940 RESID 31 (S): H 8.669 8.669 8.104 0.565 RESID 32 (D): N 122.187 122.187 121.576 0.611 RESID 32 (D): HA 4.520 4.520 4.783 -0.263 RESID 32 (D): C 178.194 178.194 178.406 -0.212 RESID 32 (D): CA 57.188 57.188 55.838 1.350 RESID 32 (D): CB 41.847 41.847 42.728 -0.881 RESID 32 (D): H 7.141 7.141 8.157 -1.016 RESID 33 (V): N 120.138 120.138 119.924 0.214 RESID 33 (V): HA 3.461 3.461 3.945 -0.484 RESID 33 (V): C 178.624 178.624 176.822 1.802 RESID 33 (V): CA 67.374 67.374 66.620 0.754 RESID 33 (V): CB 31.285 31.285 31.175 0.110 RESID 33 (V): H 7.956 7.956 8.105 -0.149 RESID 34 (E): N 118.717 118.717 116.131 2.586 RESID 34 (E): HA 3.754 3.754 4.232 -0.478 RESID 34 (E): C 178.701 178.701 176.321 2.380 RESID 34 (E): CA 60.505 60.505 57.571 2.934 RESID 34 (E): CB 29.344 29.344 28.281 1.063 RESID 34 (E): H 8.637 8.637 8.832 -0.195 RESID 35 (A): N 121.541 121.541 120.506 1.035 RESID 35 (A): HA 4.149 4.149 4.548 -0.399 RESID 35 (A): C 180.483 180.483 177.490 2.993 RESID 35 (A): CA 55.516 55.516 52.854 2.662 RESID 35 (A): CB 18.048 18.048 20.494 -2.446 RESID 35 (A): H 7.823 7.823 8.099 -0.276 RESID 36 (I): N 117.449 117.449 117.308 0.141 RESID 36 (I): HA 3.663 3.663 4.127 -0.464 RESID 36 (I): C 178.665 178.665 176.356 2.309 RESID 36 (I): CA 64.811 64.811 62.793 2.018 RESID 36 (I): CB 39.790 39.790 39.528 0.262 RESID 36 (I): H 7.773 7.773 7.597 0.176 RESID 37 (F): N 113.524 113.524 117.502 -3.978 RESID 37 (F): HA 4.358 4.358 4.956 -0.598 RESID 37 (F): C 179.593 179.593 177.633 1.960 RESID 37 (F): CA 62.680 62.680 59.510 3.170 RESID 37 (F): CB 37.210 37.210 40.411 -3.201 RESID 37 (F): H 8.566 8.566 8.302 0.264 RESID 38 (S): N 122.025 122.025 115.449 6.576 RESID 38 (S): HA 4.821 4.821 4.715 0.106 RESID 38 (S): C 175.439 175.439 175.472 -0.033 RESID 38 (S): CA 61.519 61.519 59.620 1.899 RESID 38 (S): CB 62.765 62.765 62.795 -0.030 RESID 38 (S): H 8.834 8.834 8.595 0.239 RESID 39 (K): N 119.387 119.387 117.523 1.864 RESID 39 (K): HA 3.961 3.961 4.138 -0.177 RESID 39 (K): C 177.064 177.064 176.495 0.569 RESID 39 (K): CA 58.279 58.279 57.474 0.805 RESID 39 (K): CB 31.586 31.586 31.360 0.226 RESID 39 (K): H 7.054 7.054 7.977 -0.923 RESID 40 (Y): N 114.433 114.433 118.878 -4.445 RESID 40 (Y): HA 4.277 4.277 4.591 -0.314 RESID 40 (Y): C 174.842 174.842 175.002 -0.160 RESID 40 (Y): CA 58.850 58.850 57.971 0.879 RESID 40 (Y): CB 38.427 38.427 39.959 -1.532 RESID 40 (Y): H 6.956 6.956 7.426 -0.470 RESID 41 (G): N 106.514 106.514 103.889 2.625 RESID 41 (G): C 170.573 170.573 171.835 -1.262 RESID 41 (G): CA 44.556 44.556 44.867 -0.311 RESID 41 (G): H 7.428 7.428 7.394 0.034 RESID 42 (K): N 117.788 117.788 122.033 -4.245 RESID 42 (K): HA 4.197 4.197 4.341 -0.144 RESID 42 (K): C 176.536 176.536 176.074 0.462 RESID 42 (K): CA 57.136 57.136 56.582 0.554 RESID 42 (K): CB 32.967 32.967 32.748 0.218 RESID 42 (K): H 8.034 8.034 8.487 -0.453 RESID 43 (I): N 127.104 127.104 127.201 -0.097 RESID 43 (I): HA 4.024 4.024 4.441 -0.416 RESID 43 (I): C 176.993 176.993 176.666 0.327 RESID 43 (I): CA 61.380 61.380 61.658 -0.278 RESID 43 (I): CB 38.913 38.913 38.521 0.392 RESID 43 (I): H 8.711 8.711 8.701 0.010 RESID 44 (V): N 121.993 121.993 119.657 2.336 RESID 44 (V): HA 4.364 4.364 4.517 -0.153 RESID 44 (V): C 176.853 176.853 175.177 1.676 RESID 44 (V): CA 61.858 61.858 61.258 0.600 RESID 44 (V): CB 32.552 32.552 32.745 -0.193 RESID 44 (V): H 8.711 8.711 8.703 0.008 RESID 45 (G): N 109.507 109.507 108.131 1.376 RESID 45 (G): C 171.266 171.266 171.892 -0.626 RESID 45 (G): CA 45.009 45.009 45.745 -0.736 RESID 45 (G): H 7.530 7.530 7.449 0.081 RESID 46 (C): N 124.546 124.546 117.399 7.147 RESID 46 (C): HA 5.031 5.031 5.490 -0.459 RESID 46 (C): C 172.073 172.073 172.359 -0.286 RESID 46 (C): CA 57.963 57.963 56.181 1.782 RESID 46 (C): CB 28.342 28.342 31.549 -3.207 RESID 46 (C): H 8.982 8.982 9.274 -0.292 RESID 47 (S): N 122.933 122.933 115.450 7.483 RESID 47 (S): HA 4.908 4.908 4.776 0.132 RESID 47 (S): C 171.849 171.849 172.109 -0.260 RESID 47 (S): CA 56.585 56.585 57.442 -0.857 RESID 47 (S): CB 65.733 65.733 65.543 0.190 RESID 47 (S): H 8.569 8.569 8.942 -0.373 RESID 48 (V): N 121.588 121.588 122.310 -0.722 RESID 48 (V): HA 4.138 4.138 4.290 -0.152 RESID 48 (V): C 173.991 173.991 174.141 -0.150 RESID 48 (V): CA 62.310 62.310 61.349 0.961 RESID 48 (V): CB 33.924 33.924 34.781 -0.857 RESID 48 (V): H 8.565 8.565 8.213 0.352 RESID 49 (H): N 130.308 130.308 123.558 6.750 RESID 49 (H): HA 4.432 4.432 4.778 -0.346 RESID 49 (H): C 173.950 173.950 173.882 0.068 RESID 49 (H): CA 54.651 54.651 54.273 0.378 RESID 49 (H): CB 31.553 31.553 32.709 -1.156 RESID 49 (H): H 8.441 8.441 8.821 -0.380 RESID 50 (K): N 121.937 121.937 120.007 1.930 RESID 50 (K): HA 4.460 4.460 3.984 0.476 RESID 50 (K): C 175.528 175.528 177.060 -1.532 RESID 50 (K): CA 56.289 56.289 56.766 -0.477 RESID 50 (K): CB 30.478 30.478 32.300 -1.822 RESID 50 (K): H 7.926 7.926 8.191 -0.265 RESID 51 (G): N 114.868 114.868 111.576 3.292 RESID 51 (G): C 174.253 174.253 173.195 1.058 RESID 51 (G): CA 45.520 45.520 46.114 -0.594 RESID 51 (G): H 8.644 8.644 8.541 0.103 RESID 52 (F): N 112.790 112.790 115.168 -2.378 RESID 52 (F): HA 5.248 5.248 5.624 -0.376 RESID 52 (F): C 171.606 171.606 172.928 -1.322 RESID 52 (F): CA 55.230 55.230 54.236 0.994 RESID 52 (F): CB 41.045 41.045 41.446 -0.401 RESID 52 (F): H 7.005 7.005 7.190 -0.185 RESID 53 (A): N 119.858 119.858 119.195 0.663 RESID 53 (A): HA 4.835 4.835 4.894 -0.058 RESID 53 (A): C 173.030 173.030 174.588 -1.558 RESID 53 (A): CA 50.346 50.346 51.033 -0.687 RESID 53 (A): CB 24.733 24.733 22.433 2.300 RESID 53 (A): H 8.724 8.724 8.392 0.332 RESID 54 (F): N 112.158 112.158 116.032 -3.874 RESID 54 (F): HA 5.580 5.580 5.671 -0.091 RESID 54 (F): C 175.765 175.765 174.158 1.607 RESID 54 (F): CA 56.604 56.604 57.155 -0.551 RESID 54 (F): CB 44.294 44.294 44.522 -0.228 RESID 54 (F): H 8.764 8.764 9.058 -0.294 RESID 55 (V): N 118.628 118.628 120.132 -1.504 RESID 55 (V): HA 4.212 4.212 4.593 -0.382 RESID 55 (V): C 172.807 172.807 173.770 -0.963 RESID 55 (V): CA 61.877 61.877 60.880 0.997 RESID 55 (V): CB 34.953 34.953 36.084 -1.131 RESID 55 (V): H 8.310 8.310 8.890 -0.580 RESID 56 (Q): N 128.402 128.402 122.597 5.805 RESID 56 (Q): HA 4.565 4.565 4.951 -0.386 RESID 56 (Q): C 173.894 173.894 174.162 -0.268 RESID 56 (Q): CA 54.213 54.213 53.913 0.300 RESID 56 (Q): CB 32.106 32.106 32.394 -0.288 RESID 56 (Q): H 9.253 9.253 8.699 0.554 RESID 57 (Y): N 127.617 127.617 123.691 3.926 RESID 57 (Y): HA 5.281 5.281 5.388 -0.107 RESID 57 (Y): C 175.610 175.610 176.834 -1.224 RESID 57 (Y): CA 58.691 58.691 56.514 2.178 RESID 57 (Y): CB 40.069 40.069 41.008 -0.938 RESID 57 (Y): H 8.919 8.919 8.979 -0.060 RESID 58 (V): N 116.705 116.705 119.500 -2.795 RESID 58 (V): HA 4.113 4.113 3.811 0.302 RESID 58 (V): C 175.860 175.860 175.170 0.690 RESID 58 (V): CA 64.029 64.029 64.577 -0.548 RESID 58 (V): CB 33.049 33.049 32.182 0.867 RESID 58 (V): H 9.458 9.458 8.772 0.686 RESID 59 (N): N 112.563 112.563 111.427 1.136 RESID 59 (N): HA 5.150 5.150 4.891 0.259 RESID 59 (N): C 174.483 174.483 175.441 -0.958 RESID 59 (N): CA 51.952 51.952 51.888 0.064 RESID 59 (N): CB 42.177 42.177 40.544 1.633 RESID 59 (N): H 7.230 7.230 7.425 -0.195 RESID 60 (E): N 124.320 124.320 120.672 3.648 RESID 60 (E): HA 4.315 4.315 4.116 0.199 RESID 60 (E): C 178.202 178.202 177.734 0.468 RESID 60 (E): CA 58.781 58.781 59.418 -0.637 RESID 60 (E): CB 30.378 30.378 29.859 0.519 RESID 60 (E): H 8.807 8.807 8.913 -0.106 RESID 61 (R): N 118.347 118.347 119.000 -0.653 RESID 61 (R): HA 3.990 3.990 4.029 -0.039 RESID 61 (R): C 179.341 179.341 178.524 0.817 RESID 61 (R): CA 59.467 59.467 58.563 0.904 RESID 61 (R): CB 29.401 29.401 29.742 -0.341 RESID 61 (R): H 8.620 8.620 8.313 0.307 RESID 62 (N): N 118.085 118.085 117.156 0.929 RESID 62 (N): HA 4.277 4.277 4.309 -0.032 RESID 62 (N): C 174.852 174.852 176.480 -1.628 RESID 62 (N): CA 56.465 56.465 56.184 0.281 RESID 62 (N): CB 39.007 39.007 38.167 0.840 RESID 62 (N): H 7.781 7.781 7.986 -0.205 RESID 63 (A): N 119.580 119.580 122.935 -3.355 RESID 63 (A): HA 3.748 3.748 4.404 -0.656 RESID 63 (A): C 178.862 178.862 179.314 -0.452 RESID 63 (A): CA 54.961 54.961 54.729 0.232 RESID 63 (A): CB 18.541 18.541 18.746 -0.205 RESID 63 (A): H 6.775 6.775 7.262 -0.487 RESID 64 (R): N 114.991 114.991 118.281 -3.290 RESID 64 (R): HA 3.840 3.840 4.158 -0.318 RESID 64 (R): C 179.776 179.776 178.606 1.170 RESID 64 (R): CA 60.182 60.182 57.873 2.309 RESID 64 (R): CB 29.247 29.247 29.668 -0.421 RESID 64 (R): H 8.737 8.737 8.456 0.281 RESID 65 (A): N 123.698 123.698 121.437 2.261 RESID 65 (A): HA 4.127 4.127 4.292 -0.165 RESID 65 (A): C 179.561 179.561 178.504 1.057 RESID 65 (A): CA 54.948 54.948 54.453 0.495 RESID 65 (A): CB 17.891 17.891 18.334 -0.443 RESID 65 (A): H 7.820 7.820 7.557 0.263 RESID 66 (A): N 123.811 123.811 120.298 3.513 RESID 66 (A): HA 2.067 2.067 3.736 -1.669 RESID 66 (A): C 179.260 179.260 179.436 -0.176 RESID 66 (A): CA 54.309 54.309 54.503 -0.194 RESID 66 (A): CB 19.308 19.308 19.032 0.276 RESID 66 (A): H 7.538 7.538 7.377 0.161 RESID 67 (V): N 116.571 116.571 118.463 -1.892 RESID 67 (V): HA 3.355 3.355 3.679 -0.324 RESID 67 (V): C 177.744 177.744 177.569 0.175 RESID 67 (V): CA 66.530 66.530 66.854 -0.324 RESID 67 (V): CB 31.967 31.967 31.670 0.297 RESID 67 (V): H 7.612 7.612 8.268 -0.656 RESID 68 (A): N 118.239 118.239 120.144 -1.905 RESID 68 (A): HA 4.121 4.121 4.276 -0.155 RESID 68 (A): C 180.749 180.749 178.195 2.554 RESID 68 (A): CA 54.352 54.352 53.541 0.811 RESID 68 (A): CB 18.097 18.097 18.638 -0.541 RESID 68 (A): H 7.549 7.549 7.557 -0.008 RESID 69 (G): N 103.748 103.748 105.107 -1.359 RESID 69 (G): C 175.627 175.627 174.908 0.719 RESID 69 (G): CA 46.086 46.086 45.006 1.080 RESID 69 (G): H 8.135 8.135 7.303 0.832 RESID 70 (E): N 114.571 114.571 116.255 -1.684 RESID 70 (E): HA 4.632 4.632 4.366 0.266 RESID 70 (E): C 176.392 176.392 175.033 1.359 RESID 70 (E): CA 55.198 55.198 55.892 -0.694 RESID 70 (E): CB 31.372 31.372 31.895 -0.523 RESID 70 (E): H 7.653 7.653 7.569 0.084 RESID 71 (D): N 118.127 118.127 121.227 -3.100 RESID 71 (D): HA 4.285 4.285 4.367 -0.082 RESID 71 (D): C 178.699 178.699 177.042 1.657 RESID 71 (D): CA 57.542 57.542 55.949 1.593 RESID 71 (D): CB 41.370 41.370 40.176 1.194 RESID 71 (D): H 8.026 8.026 7.563 0.463 RESID 72 (G): N 114.353 114.353 113.731 0.622 RESID 72 (G): C 173.792 173.792 174.364 -0.572 RESID 72 (G): CA 45.759 45.759 45.110 0.649 RESID 72 (G): H 8.292 8.292 8.080 0.212 RESID 73 (R): N 121.996 121.996 118.856 3.140 RESID 73 (R): HA 4.186 4.186 4.436 -0.250 RESID 73 (R): C 175.188 175.188 174.763 0.425 RESID 73 (R): CA 56.476 56.476 54.896 1.580 RESID 73 (R): CB 31.319 31.319 31.212 0.107 RESID 73 (R): H 7.981 7.981 7.945 0.036 RESID 74 (M): N 125.120 125.120 120.654 4.466 RESID 74 (M): HA 4.795 4.795 4.670 0.125 RESID 74 (M): C 175.727 175.727 174.850 0.877 RESID 74 (M): CA 55.054 55.054 54.642 0.412 RESID 74 (M): CB 33.076 33.076 34.417 -1.341 RESID 74 (M): H 8.710 8.710 8.309 0.401 RESID 75 (I): N 127.530 127.530 125.688 1.842 RESID 75 (I): HA 4.387 4.387 4.430 -0.043 RESID 75 (I): C 175.277 175.277 175.620 -0.343 RESID 75 (I): CA 59.731 59.731 60.638 -0.907 RESID 75 (I): CB 40.407 40.407 41.408 -1.002 RESID 75 (I): H 8.583 8.583 8.764 -0.181 RESID 76 (A): N 132.166 132.166 130.095 2.071 RESID 76 (A): HA 4.032 4.032 3.994 0.038 RESID 76 (A): C 177.206 177.206 177.717 -0.511 RESID 76 (A): CA 52.872 52.872 53.264 -0.392 RESID 76 (A): CB 17.248 17.248 17.374 -0.126 RESID 76 (A): H 9.540 9.540 9.044 0.496 RESID 77 (G): N 101.685 101.685 102.805 -1.120 RESID 77 (G): C 174.206 174.206 173.885 0.321 RESID 77 (G): CA 45.767 45.767 44.873 0.894 RESID 77 (G): H 8.446 8.446 8.339 0.107 RESID 78 (Q): N 118.947 118.947 119.972 -1.025 RESID 78 (Q): HA 4.731 4.731 4.655 0.076 RESID 78 (Q): C 174.047 174.047 175.040 -0.993 RESID 78 (Q): CA 54.261 54.261 54.164 0.097 RESID 78 (Q): CB 32.104 32.104 31.652 0.452 RESID 78 (Q): H 7.708 7.708 8.122 -0.414 RESID 79 (V): N 123.383 123.383 127.042 -3.659 RESID 79 (V): HA 4.014 4.014 4.458 -0.444 RESID 79 (V): C 176.348 176.348 176.239 0.109 RESID 79 (V): CA 62.668 62.668 63.477 -0.809 RESID 79 (V): CB 32.129 32.129 32.305 -0.176 RESID 79 (V): H 8.570 8.570 8.555 0.015 RESID 80 (L): N 128.544 128.544 126.819 1.725 RESID 80 (L): HA 4.308 4.308 4.738 -0.430 RESID 80 (L): C 176.522 176.522 176.074 0.448 RESID 80 (L): CA 55.901 55.901 53.428 2.473 RESID 80 (L): CB 42.899 42.899 43.892 -0.994 RESID 80 (L): H 9.002 9.002 8.476 0.526 RESID 81 (D): N 124.135 124.135 121.930 2.205 RESID 81 (D): HA 5.221 5.221 5.270 -0.049 RESID 81 (D): C 174.660 174.660 174.689 -0.029 RESID 81 (D): CA 52.987 52.987 53.059 -0.071 RESID 81 (D): CB 42.767 42.767 42.649 0.118 RESID 81 (D): H 7.718 7.718 8.359 -0.641 RESID 82 (I): N 123.344 123.344 125.474 -2.130 RESID 82 (I): HA 5.397 5.397 4.921 0.476 RESID 82 (I): C 174.521 174.521 174.042 0.479 RESID 82 (I): CA 59.134 59.134 59.938 -0.805 RESID 82 (I): CB 40.967 40.967 41.058 -0.091 RESID 82 (I): H 9.071 9.071 8.975 0.096 RESID 83 (N): N 116.447 116.447 120.439 -3.992 RESID 83 (N): HA 4.842 4.842 5.003 -0.161 RESID 83 (N): C 174.566 174.566 173.523 1.043 RESID 83 (N): CA 53.128 53.128 51.889 1.239 RESID 83 (N): CB 43.074 43.074 41.231 1.843 RESID 83 (N): H 8.494 8.494 8.693 -0.199 RESID 84 (L): N 123.786 123.786 121.839 1.947 RESID 84 (L): HA 4.720 4.720 4.325 0.395 RESID 84 (L): C 180.969 180.969 178.241 2.728 RESID 84 (L): CA 56.357 56.357 55.765 0.592 RESID 84 (L): CB 41.319 41.319 42.121 -0.802 RESID 84 (L): H 9.414 9.414 8.911 0.503 RESID 85 (A): N 127.577 127.577 129.619 -2.042 RESID 85 (A): HA 4.048 4.048 4.269 -0.221 RESID 85 (A): C 177.932 177.932 176.603 1.329 RESID 85 (A): CA 56.349 56.349 54.384 1.965 RESID 85 (A): CB 17.987 17.987 19.000 -1.013 RESID 85 (A): H 9.279 9.279 8.250 1.029 RESID 86 (A): N 116.071 116.071 117.477 -1.406 RESID 86 (A): HA 4.411 4.411 4.405 0.006 RESID 86 (A): C 176.153 176.153 176.550 -0.397 RESID 86 (A): CA 51.729 51.729 52.018 -0.289 RESID 86 (A): CB 19.310 19.310 19.818 -0.508 RESID 86 (A): H 8.687 8.687 8.020 0.667 RESID 87 (E): N 118.959 118.959 119.819 -0.860 RESID 87 (E): HA 4.736 4.736 4.643 0.093 RESID 87 (E): C 171.677 171.677 173.806 -2.129 RESID 87 (E): CA 53.172 53.172 53.363 -0.191 RESID 87 (E): CB 29.973 29.973 30.224 -0.251 RESID 87 (E): H 7.901 7.901 8.025 -0.124 RESID 88 (P): HA 4.343 4.343 4.491 -0.148 RESID 88 (P): C 177.303 177.303 176.944 0.359 RESID 88 (P): CA 62.918 62.918 63.048 -0.130 RESID 88 (P): CB 31.898 31.898 32.422 -0.524 RESID 89 (K): N 121.298 121.298 124.290 -2.992 RESID 89 (K): HA 4.227 4.227 4.231 -0.004 RESID 89 (K): C 177.690 177.690 176.732 0.958 RESID 89 (K): CA 56.802 56.802 57.556 -0.754 RESID 89 (K): CB 33.504 33.504 32.269 1.235 RESID 89 (K): H 7.973 7.973 8.597 -0.624 RESID 90 (V): N 120.788 120.788 115.063 5.725 RESID 90 (V): HA 3.929 3.929 4.160 -0.231 RESID 90 (V): C 176.170 176.170 175.804 0.366 RESID 90 (V): CA 63.217 63.217 63.426 -0.209 RESID 90 (V): CB 32.346 32.346 33.192 -0.846 RESID 90 (V): H 8.216 8.216 8.232 -0.016 RESID 91 (N): N 119.438 119.438 118.049 1.389 RESID 91 (N): HA 4.659 4.659 4.740 -0.081 RESID 91 (N): C 175.173 175.173 175.178 -0.005 RESID 91 (N): CA 53.037 53.037 53.494 -0.457 RESID 91 (N): CB 38.167 38.167 38.973 -0.806 RESID 91 (N): H 8.451 8.451 8.295 0.156 RESID 92 (R): N 120.958 120.958 122.148 -1.190 RESID 92 (R): HA 4.237 4.237 4.277 -0.040 RESID 92 (R): C 177.002 177.002 176.428 0.574 RESID 92 (R): CA 56.644 56.644 56.666 -0.022 RESID 92 (R): CB 30.526 30.526 28.492 2.034 RESID 92 (R): H 7.978 7.978 7.881 0.097 RESID 93 (G): N 110.275 110.275 112.601 -2.326 RESID 93 (G): C 174.246 174.246 173.850 0.396 RESID 93 (G): CA 45.384 45.384 45.287 0.097 RESID 93 (G): H 8.604 8.604 8.123 0.481 RESID 94 (K): N 120.750 120.750 115.562 5.188 RESID 94 (K): HA 4.297 4.297 3.874 0.423 RESID 94 (K): C 176.525 176.525 175.758 0.767 RESID 94 (K): CA 56.044 56.044 57.828 -1.784 RESID 94 (K): CB 33.025 33.025 31.824 1.201 RESID 94 (K): H 8.113 8.113 8.294 -0.181 RESID 95 (A): N 124.912 124.912 118.884 6.028 RESID 95 (A): HA 4.299 4.299 4.516 -0.217 RESID 95 (A): C 178.325 178.325 175.750 2.575 RESID 95 (A): CA 52.752 52.752 52.002 0.750 RESID 95 (A): CB 19.140 19.140 21.114 -1.974 RESID 95 (A): H 8.367 8.367 7.620 0.747 RESID 96 (G): N 108.328 108.328 106.263 2.065 RESID 96 (G): C 174.096 174.096 173.748 0.348 RESID 96 (G): CA 45.241 45.241 45.378 -0.137 RESID 96 (G): H 8.390 8.390 8.251 0.139 RESID 97 (V): N 119.774 119.774 120.540 -0.766 RESID 97 (V): HA 4.077 4.077 4.364 -0.287 RESID 97 (V): C 176.156 176.156 175.073 1.083 RESID 97 (V): CA 62.299 62.299 61.063 1.236 RESID 97 (V): CB 32.854 32.854 32.956 -0.102 RESID 97 (V): H 7.925 7.925 7.646 0.279 RESID 98 (K): N 126.024 126.024 125.760 0.264 RESID 98 (K): HA 4.326 4.326 4.523 -0.197 RESID 98 (K): C 176.427 176.427 175.528 0.899 RESID 98 (K): CA 56.101 56.101 56.050 0.051 RESID 98 (K): CB 33.061 33.061 32.828 0.233 RESID 98 (K): H 8.473 8.473 8.525 -0.052 RESID 99 (R): N 123.644 123.644 118.325 5.319 RESID 99 (R): HA 4.379 4.379 4.605 -0.226 RESID 99 (R): C 176.231 176.231 175.953 0.278 RESID 99 (R): CA 55.932 55.932 55.150 0.782 RESID 99 (R): CB 31.267 31.267 31.782 -0.515 RESID 99 (R): H 8.464 8.464 7.406 1.058 RESID 100 (S): N 117.863 117.863 117.167 0.696 RESID 100 (S): HA 4.449 4.449 4.422 0.027 RESID 100 (S): C 174.556 174.556 175.133 -0.577 RESID 100 (S): CA 57.985 57.985 59.408 -1.423 RESID 100 (S): CB 64.167 64.167 63.529 0.638 RESID 100 (S): H 8.516 8.516 8.455 0.061 RESID 101 (A): N 126.048 126.048 120.451 5.597 RESID 101 (A): HA 4.257 4.257 4.129 0.128 RESID 101 (A): C 178.047 178.047 176.518 1.529 RESID 101 (A): CA 53.348 53.348 53.483 -0.135 RESID 101 (A): CB 18.945 18.945 18.063 0.882 RESID 101 (A): H 8.538 8.538 8.584 -0.046 RESID 102 (A): N 121.566 121.566 117.896 3.670 RESID 102 (A): HA 4.225 4.225 4.806 -0.581 RESID 102 (A): C 178.254 178.254 177.893 0.361 RESID 102 (A): CA 53.045 53.045 52.069 0.976 RESID 102 (A): CB 19.043 19.043 19.633 -0.590 RESID 102 (A): H 8.212 8.212 7.823 0.389 RESID 103 (E): N 118.735 118.735 118.802 -0.067 RESID 103 (E): HA 4.201 4.201 4.205 -0.004 RESID 103 (E): C 176.516 176.516 176.931 -0.415 RESID 103 (E): CA 56.656 56.656 57.889 -1.233 RESID 103 (E): CB 30.227 30.227 28.847 1.380 RESID 103 (E): H 8.071 8.071 8.821 -0.750 RESID 104 (M): N 120.106 120.106 112.646 7.460 RESID 104 (M): HA 4.326 4.326 4.557 -0.231 RESID 104 (M): C 175.862 175.862 174.908 0.954 RESID 104 (M): CA 55.939 55.939 54.961 0.978 RESID 104 (M): CB 32.999 32.999 33.414 -0.416 RESID 104 (M): H 8.073 8.073 7.670 0.403 RESID 105 (Y): N 120.285 120.285 118.606 1.679 RESID 105 (Y): HA 4.653 4.653 4.783 -0.130 RESID 105 (Y): C 175.319 175.319 176.916 -1.597 RESID 105 (Y): CA 57.595 57.595 57.422 0.173 RESID 105 (Y): CB 38.939 38.939 39.133 -0.195 RESID 105 (Y): H 8.126 8.126 7.483 0.643 N HA C CA CB H RESID 4 (N): 0.762 0.323 1.779 -0.048 0.159 0.106 RESID 5 (V): 2.111 -0.498 1.809 3.314 -1.545 0.689 RESID 6 (T): 3.198 0.280 1.169 -0.826 0.030 0.948 RESID 7 (N): 1.200 -0.098 3.032 -0.524 -0.758 -0.163 RESID 8 (K): -1.320 -0.378 4.751 2.384 -3.504 0.342 RESID 9 (T): 0.030 -0.023 0.901 0.305 -0.387 0.209 RESID 10 (D): -3.151 0.046 -2.741 -0.565 -1.859 -0.060 RESID 11 (P): ----- -0.231 1.830 1.603 0.061 ----- RESID 12 (R): -0.454 -0.469 3.333 2.004 -2.019 -0.282 RESID 13 (S): 2.513 -0.299 2.958 -0.363 -1.442 -0.293 RESID 14 (M): 5.253 -0.445 3.818 0.886 -1.425 0.454 RESID 15 (N): -0.851 -0.280 -3.874 -0.338 -1.582 0.449 RESID 16 (S): -9.315 -0.098 -1.295 -2.518 0.175 -0.749 RESID 17 (R): 2.174 0.450 -0.417 -0.507 -0.820 -0.277 RESID 18 (V): 0.231 0.066 0.880 -0.448 -0.762 0.287 RESID 19 (F): -2.596 0.104 -1.615 1.634 -0.603 -0.101 RESID 20 (I): -0.585 -0.233 -1.349 -0.560 1.136 -0.491 RESID 21 (G): 1.859 ----- -0.145 0.621 ----- 0.644 RESID 22 (N): 0.544 -0.004 0.289 -0.300 1.081 -1.309 RESID 23 (L): 0.085 -0.746 0.289 -0.730 0.074 -0.642 RESID 24 (N): 0.758 0.294 0.132 -3.928 -2.921 0.267 RESID 25 (T): 11.087 0.258 1.218 -0.361 -0.087 0.136 RESID 26 (L): 3.067 -0.118 1.451 1.141 -1.089 -0.017 RESID 27 (V): -1.354 -0.158 -0.467 0.044 2.202 -0.770 RESID 28 (V): 1.817 -0.325 -0.470 1.243 -0.965 0.569 RESID 29 (K): 0.198 -0.055 0.772 -0.987 -1.310 0.966 RESID 30 (K): 2.597 -0.360 1.035 2.607 0.898 0.236 RESID 31 (S): -1.771 -0.493 3.272 2.809 -1.940 0.565 RESID 32 (D): 0.611 -0.263 -0.212 1.350 -0.881 -1.016 RESID 33 (V): 0.214 -0.484 1.802 0.754 0.110 -0.149 RESID 34 (E): 2.586 -0.478 2.380 2.934 1.063 -0.195 RESID 35 (A): 1.035 -0.399 2.993 2.662 -2.446 -0.276 RESID 36 (I): 0.141 -0.464 2.309 2.018 0.262 0.176 RESID 37 (F): -3.978 -0.598 1.960 3.170 -3.201 0.264 RESID 38 (S): 6.576 0.106 -0.033 1.899 -0.030 0.239 RESID 39 (K): 1.864 -0.177 0.569 0.805 0.226 -0.923 RESID 40 (Y): -4.445 -0.314 -0.160 0.879 -1.532 -0.470 RESID 41 (G): 2.625 ----- -1.262 -0.311 ----- 0.034 RESID 42 (K): -4.245 -0.144 0.462 0.554 0.218 -0.453 RESID 43 (I): -0.097 -0.416 0.327 -0.278 0.392 0.010 RESID 44 (V): 2.336 -0.153 1.676 0.600 -0.193 0.008 RESID 45 (G): 1.376 ----- -0.626 -0.736 ----- 0.081 RESID 46 (C): 7.147 -0.459 -0.286 1.782 -3.207 -0.292 RESID 47 (S): 7.483 0.132 -0.260 -0.857 0.190 -0.373 RESID 48 (V): -0.722 -0.152 -0.150 0.961 -0.857 0.352 RESID 49 (H): 6.750 -0.346 0.068 0.378 -1.156 -0.380 RESID 50 (K): 1.930 0.476 -1.532 -0.477 -1.822 -0.265 RESID 51 (G): 3.292 ----- 1.058 -0.594 ----- 0.103 RESID 52 (F): -2.378 -0.376 -1.322 0.994 -0.401 -0.185 RESID 53 (A): 0.663 -0.058 -1.558 -0.687 2.300 0.332 RESID 54 (F): -3.874 -0.091 1.607 -0.551 -0.228 -0.294 RESID 55 (V): -1.504 -0.382 -0.963 0.997 -1.131 -0.580 RESID 56 (Q): 5.805 -0.386 -0.268 0.300 -0.288 0.554 RESID 57 (Y): 3.926 -0.107 -1.224 2.178 -0.938 -0.060 RESID 58 (V): -2.795 0.302 0.690 -0.548 0.867 0.686 RESID 59 (N): 1.136 0.259 -0.958 0.064 1.633 -0.195 RESID 60 (E): 3.648 0.199 0.468 -0.637 0.519 -0.106 RESID 61 (R): -0.653 -0.039 0.817 0.904 -0.341 0.307 RESID 62 (N): 0.929 -0.032 -1.628 0.281 0.840 -0.205 RESID 63 (A): -3.355 -0.656 -0.452 0.232 -0.205 -0.487 RESID 64 (R): -3.290 -0.318 1.170 2.309 -0.421 0.281 RESID 65 (A): 2.261 -0.165 1.057 0.495 -0.443 0.263 RESID 66 (A): 3.513 -1.669 -0.176 -0.194 0.276 0.161 RESID 67 (V): -1.892 -0.324 0.175 -0.324 0.297 -0.656 RESID 68 (A): -1.905 -0.155 2.554 0.811 -0.541 -0.008 RESID 69 (G): -1.359 ----- 0.719 1.080 ----- 0.832 RESID 70 (E): -1.684 0.266 1.359 -0.694 -0.523 0.084 RESID 71 (D): -3.100 -0.082 1.657 1.593 1.194 0.463 RESID 72 (G): 0.622 ----- -0.572 0.649 ----- 0.212 RESID 73 (R): 3.140 -0.250 0.425 1.580 0.107 0.036 RESID 74 (M): 4.466 0.125 0.877 0.412 -1.341 0.401 RESID 75 (I): 1.842 -0.043 -0.343 -0.907 -1.002 -0.181 RESID 76 (A): 2.071 0.038 -0.511 -0.392 -0.126 0.496 RESID 77 (G): -1.120 ----- 0.321 0.894 ----- 0.107 RESID 78 (Q): -1.025 0.076 -0.993 0.097 0.452 -0.414 RESID 79 (V): -3.659 -0.444 0.109 -0.809 -0.176 0.015 RESID 80 (L): 1.725 -0.430 0.448 2.473 -0.994 0.526 RESID 81 (D): 2.205 -0.049 -0.029 -0.071 0.118 -0.641 RESID 82 (I): -2.130 0.476 0.479 -0.805 -0.091 0.096 RESID 83 (N): -3.992 -0.161 1.043 1.239 1.843 -0.199 RESID 84 (L): 1.947 0.395 2.728 0.592 -0.802 0.503 RESID 85 (A): -2.042 -0.221 1.329 1.965 -1.013 1.029 RESID 86 (A): -1.406 0.006 -0.397 -0.289 -0.508 0.667 RESID 87 (E): -0.860 0.093 -2.129 -0.191 -0.251 -0.124 RESID 88 (P): ----- -0.148 0.359 -0.130 -0.524 ----- RESID 89 (K): -2.992 -0.004 0.958 -0.754 1.235 -0.624 RESID 90 (V): 5.725 -0.231 0.366 -0.209 -0.846 -0.016 RESID 91 (N): 1.389 -0.081 -0.005 -0.457 -0.806 0.156 RESID 92 (R): -1.190 -0.040 0.574 -0.022 2.034 0.097 RESID 93 (G): -2.326 ----- 0.396 0.097 ----- 0.481 RESID 94 (K): 5.188 0.423 0.767 -1.784 1.201 -0.181 RESID 95 (A): 6.028 -0.217 2.575 0.750 -1.974 0.747 RESID 96 (G): 2.065 ----- 0.348 -0.137 ----- 0.139 RESID 97 (V): -0.766 -0.287 1.083 1.236 -0.102 0.279 RESID 98 (K): 0.264 -0.197 0.899 0.051 0.233 -0.052 RESID 99 (R): 5.319 -0.226 0.278 0.782 -0.515 1.058 RESID 100 (S): 0.696 0.027 -0.577 -1.423 0.638 0.061 RESID 101 (A): 5.597 0.128 1.529 -0.135 0.882 -0.046 RESID 102 (A): 3.670 -0.581 0.361 0.976 -0.590 0.389 RESID 103 (E): -0.067 -0.004 -0.415 -1.233 1.380 -0.750 RESID 104 (M): 7.460 -0.231 0.954 0.978 -0.416 0.403 RESID 105 (Y): 1.679 -0.130 -1.597 0.173 -0.195 0.643 DATA CS_STAT_INFO N RMS: 3.323 ppm Count: 100 Average Difference: -0.842 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 112 Average Difference: 0.103 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.485 ppm Count: 103 Average Difference: -0.459 +/- 1.419 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 103 Average Difference: -0.387 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 94 Average Difference: 0.338 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 100 Average Difference: -0.047 +/- 0.462 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.461 0.092 RESID 3 (S): C 173.408 173.408 175.471 -2.063 RESID 3 (S): CA 58.273 58.273 57.115 1.157 RESID 3 (S): CB 63.940 63.940 64.018 -0.078 RESID 4 (N): N 120.235 120.235 119.722 0.513 RESID 4 (N): HA 5.217 5.217 4.995 0.222 RESID 4 (N): C 176.243 176.243 174.523 1.720 RESID 4 (N): CA 53.044 53.044 53.147 -0.103 RESID 4 (N): CB 38.732 38.732 38.586 0.146 RESID 4 (N): H 8.774 8.774 8.608 0.166 RESID 5 (V): N 122.554 122.554 120.786 1.768 RESID 5 (V): HA 3.769 3.769 4.261 -0.492 RESID 5 (V): C 177.223 177.223 175.423 1.800 RESID 5 (V): CA 65.811 65.811 62.583 3.228 RESID 5 (V): CB 30.874 30.874 33.182 -2.308 RESID 5 (V): H 8.315 8.315 7.321 0.994 RESID 6 (T): N 118.503 118.503 114.891 3.612 RESID 6 (T): HA 4.678 4.678 4.424 0.254 RESID 6 (T): C 174.350 174.350 173.312 1.038 RESID 6 (T): CA 60.560 60.560 61.330 -0.770 RESID 6 (T): CB 69.833 69.833 69.872 -0.039 RESID 6 (T): H 9.394 9.394 8.344 1.050 RESID 7 (N): N 120.872 120.872 119.885 0.987 RESID 7 (N): HA 4.556 4.556 4.629 -0.073 RESID 7 (N): C 176.866 176.866 174.073 2.793 RESID 7 (N): CA 51.897 51.897 52.794 -0.897 RESID 7 (N): CB 38.082 38.082 38.694 -0.612 RESID 7 (N): H 7.976 7.976 8.023 -0.047 RESID 8 (K): N 121.728 121.728 123.900 -2.172 RESID 8 (K): HA 4.256 4.256 4.631 -0.375 RESID 8 (K): C 180.142 180.142 175.296 4.846 RESID 8 (K): CA 58.200 58.200 55.444 2.756 RESID 8 (K): CB 32.292 32.292 36.143 -3.851 RESID 8 (K): H 8.572 8.572 8.041 0.531 RESID 9 (T): N 110.858 110.858 110.459 0.399 RESID 9 (T): HA 4.463 4.463 4.462 0.001 RESID 9 (T): C 174.485 174.485 173.453 1.032 RESID 9 (T): CA 61.246 61.246 61.183 0.063 RESID 9 (T): CB 69.039 69.039 69.459 -0.420 RESID 9 (T): H 8.691 8.691 8.594 0.097 RESID 10 (D): N 121.014 121.014 123.293 -2.279 RESID 10 (D): HA 4.825 4.825 4.817 0.008 RESID 10 (D): C 173.946 173.946 176.209 -2.263 RESID 10 (D): CA 52.564 52.564 52.803 -0.239 RESID 10 (D): CB 39.601 39.601 41.156 -1.555 RESID 10 (D): H 7.907 7.907 7.881 0.026 RESID 11 (P): HA 4.155 4.155 4.324 -0.169 RESID 11 (P): C 178.421 178.421 176.702 1.719 RESID 11 (P): CA 66.241 66.241 64.832 1.409 RESID 11 (P): CB 32.198 32.198 31.954 0.244 RESID 12 (R): N 116.361 116.361 115.192 1.169 RESID 12 (R): HA 4.092 4.092 4.495 -0.403 RESID 12 (R): C 180.446 180.446 177.130 3.316 RESID 12 (R): CA 59.535 59.535 57.763 1.772 RESID 12 (R): CB 29.250 29.250 31.175 -1.925 RESID 12 (R): H 7.940 7.940 8.018 -0.078 RESID 13 (S): N 119.379 119.379 116.918 2.461 RESID 13 (S): HA 4.052 4.052 4.360 -0.308 RESID 13 (S): C 178.762 178.762 175.515 3.247 RESID 13 (S): CA 61.529 61.529 61.172 0.357 RESID 13 (S): CB 61.778 61.778 63.279 -1.501 RESID 13 (S): H 8.143 8.143 8.403 -0.260 RESID 14 (M): N 120.327 120.327 113.784 6.543 RESID 14 (M): HA 4.097 4.097 4.717 -0.620 RESID 14 (M): C 178.576 178.576 175.237 3.339 RESID 14 (M): CA 58.293 58.293 56.210 2.083 RESID 14 (M): CB 31.813 31.813 33.856 -2.043 RESID 14 (M): H 8.238 8.238 7.612 0.626 RESID 15 (N): N 115.378 115.378 117.811 -2.433 RESID 15 (N): HA 4.625 4.625 4.953 -0.328 RESID 15 (N): C 172.556 172.556 177.096 -4.540 RESID 15 (N): CA 54.029 54.029 54.410 -0.381 RESID 15 (N): CB 38.650 38.650 41.404 -2.753 RESID 15 (N): H 7.968 7.968 7.910 0.058 RESID 16 (S): N 106.215 106.215 116.009 -9.794 RESID 16 (S): HA 4.495 4.495 4.645 -0.150 RESID 16 (S): C 172.121 172.121 174.291 -2.170 RESID 16 (S): CA 56.785 56.785 59.687 -2.902 RESID 16 (S): CB 63.428 63.428 63.775 -0.347 RESID 16 (S): H 7.253 7.253 8.552 -1.299 RESID 17 (R): N 123.348 123.348 122.915 0.433 RESID 17 (R): HA 5.592 5.592 5.134 0.458 RESID 17 (R): C 174.491 174.491 174.828 -0.337 RESID 17 (R): CA 54.379 54.379 56.093 -1.714 RESID 17 (R): CB 32.909 32.909 32.623 0.286 RESID 17 (R): H 7.405 7.405 7.775 -0.370 RESID 18 (V): N 122.328 122.328 123.534 -1.206 RESID 18 (V): HA 4.709 4.709 4.589 0.120 RESID 18 (V): C 174.863 174.863 174.347 0.516 RESID 18 (V): CA 60.657 60.657 61.637 -0.980 RESID 18 (V): CB 34.302 34.302 34.729 -0.427 RESID 18 (V): H 9.260 9.260 9.015 0.245 RESID 19 (F): N 126.010 126.010 128.943 -2.933 RESID 19 (F): HA 4.466 4.466 4.396 0.070 RESID 19 (F): C 171.967 171.967 173.742 -1.775 RESID 19 (F): CA 57.109 57.109 55.411 1.698 RESID 19 (F): CB 41.023 41.023 41.358 -0.335 RESID 19 (F): H 9.159 9.159 9.352 -0.193 RESID 20 (I): N 126.422 126.422 127.504 -1.082 RESID 20 (I): HA 3.861 3.861 4.094 -0.233 RESID 20 (I): C 173.050 173.050 174.433 -1.383 RESID 20 (I): CA 59.348 59.348 59.919 -0.571 RESID 20 (I): CB 39.200 39.200 38.080 1.120 RESID 20 (I): H 7.716 7.716 8.334 -0.618 RESID 21 (G): N 113.182 113.182 111.655 1.527 RESID 21 (G): C 173.769 173.769 173.907 -0.138 RESID 21 (G): CA 43.860 43.860 43.236 0.624 RESID 21 (G): H 8.550 8.550 7.967 0.583 RESID 22 (N): N 116.072 116.072 115.575 0.497 RESID 22 (N): HA 4.347 4.347 4.347 0.000 RESID 22 (N): C 174.205 174.205 173.894 0.311 RESID 22 (N): CA 53.433 53.433 53.711 -0.278 RESID 22 (N): CB 38.826 38.826 37.721 1.105 RESID 22 (N): H 7.291 7.291 8.614 -1.323 RESID 23 (L): N 118.873 118.873 118.900 -0.027 RESID 23 (L): HA 3.928 3.928 4.675 -0.747 RESID 23 (L): C 176.551 176.551 176.256 0.295 RESID 23 (L): CA 52.665 52.665 53.394 -0.729 RESID 23 (L): CB 44.349 44.349 44.317 0.032 RESID 23 (L): H 7.279 7.279 7.960 -0.681 RESID 24 (N): N 124.260 124.260 123.272 0.988 RESID 24 (N): HA 4.759 4.759 4.478 0.281 RESID 24 (N): C 175.831 175.831 175.663 0.168 RESID 24 (N): CA 51.640 51.640 55.266 -3.626 RESID 24 (N): CB 35.555 35.555 38.647 -3.092 RESID 24 (N): H 9.075 9.075 8.835 0.240 RESID 25 (T): N 118.101 118.101 106.868 11.233 RESID 25 (T): HA 4.377 4.377 4.101 0.276 RESID 25 (T): C 175.286 175.286 173.905 1.381 RESID 25 (T): CA 63.324 63.324 63.600 -0.276 RESID 25 (T): CB 67.439 67.439 67.884 -0.445 RESID 25 (T): H 8.226 8.226 8.049 0.177 RESID 26 (L): N 121.285 121.285 118.971 2.314 RESID 26 (L): HA 4.311 4.311 4.460 -0.149 RESID 26 (L): C 178.244 178.244 176.642 1.602 RESID 26 (L): CA 57.314 57.314 56.280 1.034 RESID 26 (L): CB 41.328 41.328 42.531 -1.203 RESID 26 (L): H 7.670 7.670 7.744 -0.074 RESID 27 (V): N 114.562 114.562 115.931 -1.369 RESID 27 (V): HA 4.047 4.047 4.211 -0.164 RESID 27 (V): C 175.200 175.200 175.666 -0.466 RESID 27 (V): CA 63.031 63.031 62.952 0.079 RESID 27 (V): CB 35.182 35.182 33.006 2.176 RESID 27 (V): H 6.790 6.790 7.558 -0.768 RESID 28 (V): N 121.996 121.996 120.287 1.709 RESID 28 (V): HA 3.859 3.859 4.196 -0.337 RESID 28 (V): C 174.352 174.352 174.991 -0.639 RESID 28 (V): CA 63.192 63.192 61.945 1.247 RESID 28 (V): CB 31.941 31.941 33.061 -1.120 RESID 28 (V): H 8.276 8.276 7.755 0.521 RESID 29 (K): N 124.228 124.228 124.146 0.082 RESID 29 (K): HA 4.602 4.602 4.701 -0.099 RESID 29 (K): C 177.959 177.959 176.830 1.129 RESID 29 (K): CA 53.646 53.646 54.661 -1.015 RESID 29 (K): CB 34.395 34.395 35.915 -1.520 RESID 29 (K): H 8.925 8.925 7.960 0.965 RESID 30 (K): N 123.350 123.350 121.000 2.350 RESID 30 (K): HA 3.654 3.654 4.063 -0.409 RESID 30 (K): C 177.639 177.639 176.915 0.724 RESID 30 (K): CA 61.400 61.400 58.453 2.947 RESID 30 (K): CB 32.649 32.649 31.788 0.861 RESID 30 (K): H 8.993 8.993 8.788 0.205 RESID 31 (S): N 111.465 111.465 111.397 0.068 RESID 31 (S): HA 4.167 4.167 4.775 -0.608 RESID 31 (S): C 177.617 177.617 174.780 2.837 RESID 31 (S): CA 61.389 61.389 58.410 2.979 RESID 31 (S): CB 61.533 61.533 63.978 -2.445 RESID 31 (S): H 8.669 8.669 7.996 0.673 RESID 32 (D): N 122.187 122.187 122.365 -0.178 RESID 32 (D): HA 4.520 4.520 4.821 -0.301 RESID 32 (D): C 178.194 178.194 178.431 -0.237 RESID 32 (D): CA 57.188 57.188 56.072 1.117 RESID 32 (D): CB 41.847 41.847 42.152 -0.305 RESID 32 (D): H 7.141 7.141 8.029 -0.888 RESID 33 (V): N 120.138 120.138 119.862 0.276 RESID 33 (V): HA 3.461 3.461 3.937 -0.476 RESID 33 (V): C 178.624 178.624 176.656 1.968 RESID 33 (V): CA 67.374 67.374 66.840 0.534 RESID 33 (V): CB 31.285 31.285 31.650 -0.365 RESID 33 (V): H 7.956 7.956 8.137 -0.181 RESID 34 (E): N 118.717 118.717 116.295 2.422 RESID 34 (E): HA 3.754 3.754 4.210 -0.456 RESID 34 (E): C 178.701 178.701 175.902 2.799 RESID 34 (E): CA 60.505 60.505 57.572 2.933 RESID 34 (E): CB 29.344 29.344 28.759 0.585 RESID 34 (E): H 8.637 8.637 8.672 -0.035 RESID 35 (A): N 121.541 121.541 119.979 1.562 RESID 35 (A): HA 4.149 4.149 4.568 -0.419 RESID 35 (A): C 180.483 180.483 177.350 3.133 RESID 35 (A): CA 55.516 55.516 52.665 2.851 RESID 35 (A): CB 18.048 18.048 20.253 -2.205 RESID 35 (A): H 7.823 7.823 7.941 -0.118 RESID 36 (I): N 117.449 117.449 117.221 0.228 RESID 36 (I): HA 3.663 3.663 4.035 -0.372 RESID 36 (I): C 178.665 178.665 175.886 2.779 RESID 36 (I): CA 64.811 64.811 62.864 1.947 RESID 36 (I): CB 39.790 39.790 39.540 0.250 RESID 36 (I): H 7.773 7.773 7.527 0.246 RESID 37 (F): N 113.524 113.524 117.086 -3.562 RESID 37 (F): HA 4.358 4.358 5.010 -0.652 RESID 37 (F): C 179.593 179.593 177.430 2.163 RESID 37 (F): CA 62.680 62.680 59.387 3.293 RESID 37 (F): CB 37.210 37.210 40.604 -3.394 RESID 37 (F): H 8.566 8.566 8.316 0.250 RESID 38 (S): N 122.025 122.025 114.943 7.082 RESID 38 (S): HA 4.821 4.821 4.686 0.135 RESID 38 (S): C 175.439 175.439 175.466 -0.027 RESID 38 (S): CA 61.519 61.519 60.172 1.347 RESID 38 (S): CB 62.765 62.765 63.533 -0.768 RESID 38 (S): H 8.834 8.834 8.543 0.291 RESID 39 (K): N 119.387 119.387 118.856 0.531 RESID 39 (K): HA 3.961 3.961 4.076 -0.115 RESID 39 (K): C 177.064 177.064 176.195 0.869 RESID 39 (K): CA 58.279 58.279 57.311 0.968 RESID 39 (K): CB 31.586 31.586 31.415 0.171 RESID 39 (K): H 7.054 7.054 7.930 -0.876 RESID 40 (Y): N 114.433 114.433 118.619 -4.186 RESID 40 (Y): HA 4.277 4.277 4.595 -0.318 RESID 40 (Y): C 174.842 174.842 174.963 -0.121 RESID 40 (Y): CA 58.850 58.850 57.927 0.923 RESID 40 (Y): CB 38.427 38.427 40.035 -1.608 RESID 40 (Y): H 6.956 6.956 7.418 -0.462 RESID 41 (G): N 106.514 106.514 104.819 1.695 RESID 41 (G): C 170.573 170.573 171.794 -1.221 RESID 41 (G): CA 44.556 44.556 44.893 -0.337 RESID 41 (G): H 7.428 7.428 7.335 0.093 RESID 42 (K): N 117.788 117.788 121.630 -3.842 RESID 42 (K): HA 4.197 4.197 4.386 -0.189 RESID 42 (K): C 176.536 176.536 175.942 0.594 RESID 42 (K): CA 57.136 57.136 56.631 0.505 RESID 42 (K): CB 32.967 32.967 32.970 -0.003 RESID 42 (K): H 8.034 8.034 8.462 -0.428 RESID 43 (I): N 127.104 127.104 127.460 -0.356 RESID 43 (I): HA 4.024 4.024 4.516 -0.492 RESID 43 (I): C 176.993 176.993 176.468 0.525 RESID 43 (I): CA 61.380 61.380 61.632 -0.252 RESID 43 (I): CB 38.913 38.913 38.660 0.253 RESID 43 (I): H 8.711 8.711 8.666 0.045 RESID 44 (V): N 121.993 121.993 120.531 1.462 RESID 44 (V): HA 4.364 4.364 4.481 -0.117 RESID 44 (V): C 176.853 176.853 175.365 1.488 RESID 44 (V): CA 61.858 61.858 60.897 0.961 RESID 44 (V): CB 32.552 32.552 33.057 -0.505 RESID 44 (V): H 8.711 8.711 8.713 -0.002 RESID 45 (G): N 109.507 109.507 107.265 2.242 RESID 45 (G): C 171.266 171.266 171.719 -0.453 RESID 45 (G): CA 45.009 45.009 45.659 -0.650 RESID 45 (G): H 7.530 7.530 7.408 0.122 RESID 46 (C): N 124.546 124.546 120.591 3.955 RESID 46 (C): HA 5.031 5.031 5.469 -0.438 RESID 46 (C): C 172.073 172.073 172.360 -0.287 RESID 46 (C): CA 57.963 57.963 57.735 0.228 RESID 46 (C): CB 28.342 28.342 31.342 -3.000 RESID 46 (C): H 8.982 8.982 9.141 -0.159 RESID 47 (S): N 122.933 122.933 118.796 4.137 RESID 47 (S): HA 4.908 4.908 4.865 0.043 RESID 47 (S): C 171.849 171.849 172.046 -0.197 RESID 47 (S): CA 56.585 56.585 57.295 -0.710 RESID 47 (S): CB 65.733 65.733 64.978 0.755 RESID 47 (S): H 8.569 8.569 8.972 -0.403 RESID 48 (V): N 121.588 121.588 122.721 -1.133 RESID 48 (V): HA 4.138 4.138 4.274 -0.136 RESID 48 (V): C 173.991 173.991 174.237 -0.246 RESID 48 (V): CA 62.310 62.310 61.308 1.002 RESID 48 (V): CB 33.924 33.924 34.583 -0.659 RESID 48 (V): H 8.565 8.565 8.236 0.329 RESID 49 (H): N 130.308 130.308 123.605 6.703 RESID 49 (H): HA 4.432 4.432 4.769 -0.337 RESID 49 (H): C 173.950 173.950 173.945 0.005 RESID 49 (H): CA 54.651 54.651 54.190 0.461 RESID 49 (H): CB 31.553 31.553 32.681 -1.128 RESID 49 (H): H 8.441 8.441 8.811 -0.370 RESID 50 (K): N 121.937 121.937 120.009 1.928 RESID 50 (K): HA 4.460 4.460 4.079 0.381 RESID 50 (K): C 175.528 175.528 177.142 -1.614 RESID 50 (K): CA 56.289 56.289 56.307 -0.018 RESID 50 (K): CB 30.478 30.478 32.526 -2.048 RESID 50 (K): H 7.926 7.926 8.111 -0.185 RESID 51 (G): N 114.868 114.868 112.253 2.615 RESID 51 (G): C 174.253 174.253 172.847 1.406 RESID 51 (G): CA 45.520 45.520 46.053 -0.533 RESID 51 (G): H 8.644 8.644 8.618 0.026 RESID 52 (F): N 112.790 112.790 115.026 -2.236 RESID 52 (F): HA 5.248 5.248 5.606 -0.358 RESID 52 (F): C 171.606 171.606 172.857 -1.251 RESID 52 (F): CA 55.230 55.230 54.433 0.797 RESID 52 (F): CB 41.045 41.045 41.377 -0.332 RESID 52 (F): H 7.005 7.005 7.201 -0.196 RESID 53 (A): N 119.858 119.858 119.255 0.603 RESID 53 (A): HA 4.835 4.835 4.867 -0.032 RESID 53 (A): C 173.030 173.030 174.570 -1.540 RESID 53 (A): CA 50.346 50.346 51.136 -0.790 RESID 53 (A): CB 24.733 24.733 22.464 2.269 RESID 53 (A): H 8.724 8.724 8.446 0.278 RESID 54 (F): N 112.158 112.158 116.278 -4.120 RESID 54 (F): HA 5.580 5.580 5.650 -0.070 RESID 54 (F): C 175.765 175.765 174.118 1.647 RESID 54 (F): CA 56.604 56.604 57.043 -0.439 RESID 54 (F): CB 44.294 44.294 44.483 -0.189 RESID 54 (F): H 8.764 8.764 9.184 -0.420 RESID 55 (V): N 118.628 118.628 121.196 -2.568 RESID 55 (V): HA 4.212 4.212 4.523 -0.311 RESID 55 (V): C 172.807 172.807 173.650 -0.843 RESID 55 (V): CA 61.877 61.877 61.046 0.831 RESID 55 (V): CB 34.953 34.953 35.878 -0.925 RESID 55 (V): H 8.310 8.310 8.932 -0.622 RESID 56 (Q): N 128.402 128.402 124.221 4.181 RESID 56 (Q): HA 4.565 4.565 4.697 -0.132 RESID 56 (Q): C 173.894 173.894 174.137 -0.243 RESID 56 (Q): CA 54.213 54.213 53.857 0.356 RESID 56 (Q): CB 32.106 32.106 31.886 0.220 RESID 56 (Q): H 9.253 9.253 8.868 0.385 RESID 57 (Y): N 127.617 127.617 123.796 3.821 RESID 57 (Y): HA 5.281 5.281 5.412 -0.131 RESID 57 (Y): C 175.610 175.610 177.078 -1.468 RESID 57 (Y): CA 58.691 58.691 55.989 2.702 RESID 57 (Y): CB 40.069 40.069 41.159 -1.090 RESID 57 (Y): H 8.919 8.919 8.785 0.134 RESID 58 (V): N 116.705 116.705 119.286 -2.581 RESID 58 (V): HA 4.113 4.113 3.847 0.266 RESID 58 (V): C 175.860 175.860 175.924 -0.064 RESID 58 (V): CA 64.029 64.029 64.846 -0.817 RESID 58 (V): CB 33.049 33.049 32.248 0.801 RESID 58 (V): H 9.458 9.458 8.897 0.561 RESID 59 (N): N 112.563 112.563 113.997 -1.434 RESID 59 (N): HA 5.150 5.150 4.874 0.276 RESID 59 (N): C 174.483 174.483 174.390 0.093 RESID 59 (N): CA 51.952 51.952 52.378 -0.426 RESID 59 (N): CB 42.177 42.177 40.086 2.091 RESID 59 (N): H 7.230 7.230 7.486 -0.256 RESID 60 (E): N 124.320 124.320 119.521 4.799 RESID 60 (E): HA 4.315 4.315 4.204 0.111 RESID 60 (E): C 178.202 178.202 177.885 0.317 RESID 60 (E): CA 58.781 58.781 59.448 -0.667 RESID 60 (E): CB 30.378 30.378 29.758 0.620 RESID 60 (E): H 8.807 8.807 8.910 -0.103 RESID 61 (R): N 118.347 118.347 119.076 -0.729 RESID 61 (R): HA 3.990 3.990 4.040 -0.050 RESID 61 (R): C 179.341 179.341 178.519 0.822 RESID 61 (R): CA 59.467 59.467 58.573 0.894 RESID 61 (R): CB 29.401 29.401 29.765 -0.364 RESID 61 (R): H 8.620 8.620 8.306 0.314 RESID 62 (N): N 118.085 118.085 117.272 0.813 RESID 62 (N): HA 4.277 4.277 4.319 -0.042 RESID 62 (N): C 174.852 174.852 176.534 -1.682 RESID 62 (N): CA 56.465 56.465 56.268 0.197 RESID 62 (N): CB 39.007 39.007 38.177 0.830 RESID 62 (N): H 7.781 7.781 7.952 -0.171 RESID 63 (A): N 119.580 119.580 122.733 -3.153 RESID 63 (A): HA 3.748 3.748 4.441 -0.693 RESID 63 (A): C 178.862 178.862 179.373 -0.511 RESID 63 (A): CA 54.961 54.961 54.697 0.264 RESID 63 (A): CB 18.541 18.541 18.740 -0.199 RESID 63 (A): H 6.775 6.775 7.259 -0.484 RESID 64 (R): N 114.991 114.991 118.558 -3.567 RESID 64 (R): HA 3.840 3.840 4.130 -0.290 RESID 64 (R): C 179.776 179.776 178.632 1.144 RESID 64 (R): CA 60.182 60.182 58.276 1.906 RESID 64 (R): CB 29.247 29.247 29.781 -0.534 RESID 64 (R): H 8.737 8.737 8.480 0.257 RESID 65 (A): N 123.698 123.698 121.217 2.481 RESID 65 (A): HA 4.127 4.127 4.270 -0.143 RESID 65 (A): C 179.561 179.561 178.528 1.033 RESID 65 (A): CA 54.948 54.948 54.522 0.426 RESID 65 (A): CB 17.891 17.891 18.345 -0.453 RESID 65 (A): H 7.820 7.820 7.558 0.262 RESID 66 (A): N 123.811 123.811 120.196 3.615 RESID 66 (A): HA 2.067 2.067 3.715 -1.648 RESID 66 (A): C 179.260 179.260 179.441 -0.181 RESID 66 (A): CA 54.309 54.309 54.482 -0.173 RESID 66 (A): CB 19.308 19.308 19.083 0.225 RESID 66 (A): H 7.538 7.538 7.388 0.150 RESID 67 (V): N 116.571 116.571 118.410 -1.839 RESID 67 (V): HA 3.355 3.355 3.689 -0.334 RESID 67 (V): C 177.744 177.744 177.563 0.181 RESID 67 (V): CA 66.530 66.530 66.840 -0.310 RESID 67 (V): CB 31.967 31.967 31.674 0.293 RESID 67 (V): H 7.612 7.612 8.383 -0.771 RESID 68 (A): N 118.239 118.239 120.354 -2.115 RESID 68 (A): HA 4.121 4.121 4.333 -0.212 RESID 68 (A): C 180.749 180.749 178.191 2.558 RESID 68 (A): CA 54.352 54.352 53.542 0.810 RESID 68 (A): CB 18.097 18.097 18.618 -0.521 RESID 68 (A): H 7.549 7.549 7.529 0.020 RESID 69 (G): N 103.748 103.748 105.146 -1.398 RESID 69 (G): C 175.627 175.627 174.914 0.713 RESID 69 (G): CA 46.086 46.086 45.028 1.058 RESID 69 (G): H 8.135 8.135 7.309 0.826 RESID 70 (E): N 114.571 114.571 116.266 -1.695 RESID 70 (E): HA 4.632 4.632 4.371 0.261 RESID 70 (E): C 176.392 176.392 175.040 1.352 RESID 70 (E): CA 55.198 55.198 55.895 -0.697 RESID 70 (E): CB 31.372 31.372 31.937 -0.565 RESID 70 (E): H 7.653 7.653 7.596 0.057 RESID 71 (D): N 118.127 118.127 121.183 -3.056 RESID 71 (D): HA 4.285 4.285 4.359 -0.074 RESID 71 (D): C 178.699 178.699 177.052 1.647 RESID 71 (D): CA 57.542 57.542 56.014 1.528 RESID 71 (D): CB 41.370 41.370 40.226 1.144 RESID 71 (D): H 8.026 8.026 7.572 0.454 RESID 72 (G): N 114.353 114.353 113.728 0.625 RESID 72 (G): C 173.792 173.792 174.372 -0.580 RESID 72 (G): CA 45.759 45.759 45.148 0.611 RESID 72 (G): H 8.292 8.292 8.117 0.175 RESID 73 (R): N 121.996 121.996 119.303 2.693 RESID 73 (R): HA 4.186 4.186 4.435 -0.249 RESID 73 (R): C 175.188 175.188 174.846 0.342 RESID 73 (R): CA 56.476 56.476 55.030 1.446 RESID 73 (R): CB 31.319 31.319 31.224 0.095 RESID 73 (R): H 7.981 7.981 8.055 -0.074 RESID 74 (M): N 125.120 125.120 120.572 4.548 RESID 74 (M): HA 4.795 4.795 4.753 0.042 RESID 74 (M): C 175.727 175.727 174.884 0.843 RESID 74 (M): CA 55.054 55.054 54.590 0.464 RESID 74 (M): CB 33.076 33.076 34.363 -1.287 RESID 74 (M): H 8.710 8.710 8.317 0.393 RESID 75 (I): N 127.530 127.530 125.793 1.737 RESID 75 (I): HA 4.387 4.387 4.428 -0.041 RESID 75 (I): C 175.277 175.277 175.647 -0.370 RESID 75 (I): CA 59.731 59.731 60.568 -0.837 RESID 75 (I): CB 40.407 40.407 41.362 -0.955 RESID 75 (I): H 8.583 8.583 8.756 -0.173 RESID 76 (A): N 132.166 132.166 130.115 2.051 RESID 76 (A): HA 4.032 4.032 3.992 0.040 RESID 76 (A): C 177.206 177.206 177.712 -0.506 RESID 76 (A): CA 52.872 52.872 53.256 -0.384 RESID 76 (A): CB 17.248 17.248 17.360 -0.112 RESID 76 (A): H 9.540 9.540 9.043 0.496 RESID 77 (G): N 101.685 101.685 102.802 -1.117 RESID 77 (G): C 174.206 174.206 173.898 0.308 RESID 77 (G): CA 45.767 45.767 44.877 0.890 RESID 77 (G): H 8.446 8.446 8.343 0.103 RESID 78 (Q): N 118.947 118.947 120.205 -1.258 RESID 78 (Q): HA 4.731 4.731 4.698 0.033 RESID 78 (Q): C 174.047 174.047 175.007 -0.960 RESID 78 (Q): CA 54.261 54.261 54.286 -0.025 RESID 78 (Q): CB 32.104 32.104 31.417 0.687 RESID 78 (Q): H 7.708 7.708 8.148 -0.440 RESID 79 (V): N 123.383 123.383 126.663 -3.280 RESID 79 (V): HA 4.014 4.014 4.504 -0.490 RESID 79 (V): C 176.348 176.348 176.353 -0.005 RESID 79 (V): CA 62.668 62.668 63.246 -0.578 RESID 79 (V): CB 32.129 32.129 31.989 0.140 RESID 79 (V): H 8.570 8.570 8.544 0.026 RESID 80 (L): N 128.544 128.544 126.527 2.017 RESID 80 (L): HA 4.308 4.308 4.708 -0.400 RESID 80 (L): C 176.522 176.522 176.361 0.161 RESID 80 (L): CA 55.901 55.901 53.386 2.514 RESID 80 (L): CB 42.899 42.899 43.838 -0.939 RESID 80 (L): H 9.002 9.002 8.462 0.540 RESID 81 (D): N 124.135 124.135 122.417 1.718 RESID 81 (D): HA 5.221 5.221 5.232 -0.011 RESID 81 (D): C 174.660 174.660 174.702 -0.042 RESID 81 (D): CA 52.987 52.987 53.927 -0.940 RESID 81 (D): CB 42.767 42.767 42.431 0.336 RESID 81 (D): H 7.718 7.718 8.346 -0.628 RESID 82 (I): N 123.344 123.344 123.284 0.060 RESID 82 (I): HA 5.397 5.397 4.794 0.603 RESID 82 (I): C 174.521 174.521 174.844 -0.323 RESID 82 (I): CA 59.134 59.134 60.014 -0.880 RESID 82 (I): CB 40.967 40.967 40.672 0.294 RESID 82 (I): H 9.071 9.071 9.000 0.071 RESID 83 (N): N 116.447 116.447 123.891 -7.444 RESID 83 (N): HA 4.842 4.842 5.063 -0.221 RESID 83 (N): C 174.566 174.566 173.420 1.146 RESID 83 (N): CA 53.128 53.128 52.254 0.874 RESID 83 (N): CB 43.074 43.074 42.521 0.553 RESID 83 (N): H 8.494 8.494 8.787 -0.293 RESID 84 (L): N 123.786 123.786 121.286 2.500 RESID 84 (L): HA 4.720 4.720 4.505 0.215 RESID 84 (L): C 180.969 180.969 178.588 2.381 RESID 84 (L): CA 56.357 56.357 56.460 -0.103 RESID 84 (L): CB 41.319 41.319 42.659 -1.340 RESID 84 (L): H 9.414 9.414 8.859 0.555 RESID 85 (A): N 127.577 127.577 124.159 3.418 RESID 85 (A): HA 4.048 4.048 4.350 -0.302 RESID 85 (A): C 177.932 177.932 176.704 1.228 RESID 85 (A): CA 56.349 56.349 54.105 2.244 RESID 85 (A): CB 17.987 17.987 18.869 -0.881 RESID 85 (A): H 9.279 9.279 8.279 1.000 RESID 86 (A): N 116.071 116.071 116.507 -0.436 RESID 86 (A): HA 4.411 4.411 4.406 0.005 RESID 86 (A): C 176.153 176.153 176.465 -0.312 RESID 86 (A): CA 51.729 51.729 52.099 -0.370 RESID 86 (A): CB 19.310 19.310 19.436 -0.126 RESID 86 (A): H 8.687 8.687 8.080 0.607 RESID 87 (E): N 118.959 118.959 119.133 -0.174 RESID 87 (E): HA 4.736 4.736 4.789 -0.053 RESID 87 (E): C 171.677 171.677 173.638 -1.961 RESID 87 (E): CA 53.172 53.172 53.095 0.077 RESID 87 (E): CB 29.973 29.973 29.575 0.398 RESID 87 (E): H 7.901 7.901 7.902 -0.001 RESID 88 (P): HA 4.343 4.343 4.452 -0.109 RESID 88 (P): C 177.303 177.303 176.609 0.694 RESID 88 (P): CA 62.918 62.918 63.298 -0.380 RESID 88 (P): CB 31.898 31.898 32.393 -0.495 RESID 89 (K): N 121.298 121.298 122.535 -1.237 RESID 89 (K): HA 4.227 4.227 4.417 -0.190 RESID 89 (K): C 177.690 177.690 176.038 1.652 RESID 89 (K): CA 56.802 56.802 56.590 0.212 RESID 89 (K): CB 33.504 33.504 33.020 0.485 RESID 89 (K): H 7.973 7.973 8.742 -0.769 RESID 90 (V): N 120.788 120.788 113.613 7.175 RESID 90 (V): HA 3.929 3.929 4.407 -0.478 RESID 90 (V): C 176.170 176.170 175.132 1.038 RESID 90 (V): CA 63.217 63.217 62.534 0.683 RESID 90 (V): CB 32.346 32.346 33.493 -1.147 RESID 90 (V): H 8.216 8.216 8.151 0.065 RESID 91 (N): N 119.438 119.438 117.718 1.720 RESID 91 (N): HA 4.659 4.659 4.642 0.017 RESID 91 (N): C 175.173 175.173 174.432 0.741 RESID 91 (N): CA 53.037 53.037 53.169 -0.132 RESID 91 (N): CB 38.167 38.167 38.503 -0.336 RESID 91 (N): H 8.451 8.451 8.255 0.196 RESID 92 (R): N 120.958 120.958 120.097 0.861 RESID 92 (R): HA 4.237 4.237 4.574 -0.337 RESID 92 (R): C 177.002 177.002 175.527 1.475 RESID 92 (R): CA 56.644 56.644 55.728 0.916 RESID 92 (R): CB 30.526 30.526 30.940 -0.414 RESID 92 (R): H 7.978 7.978 7.780 0.198 RESID 93 (G): N 110.275 110.275 111.630 -1.355 RESID 93 (G): C 174.246 174.246 173.295 0.951 RESID 93 (G): CA 45.384 45.384 45.213 0.171 RESID 93 (G): H 8.604 8.604 8.555 0.049 RESID 94 (K): N 120.750 120.750 119.788 0.962 RESID 94 (K): HA 4.297 4.297 4.713 -0.416 RESID 94 (K): C 176.525 176.525 176.006 0.519 RESID 94 (K): CA 56.044 56.044 56.240 -0.197 RESID 94 (K): CB 33.025 33.025 33.858 -0.833 RESID 94 (K): H 8.113 8.113 8.641 -0.528 RESID 95 (A): N 124.912 124.912 120.985 3.927 RESID 95 (A): HA 4.299 4.299 4.751 -0.452 RESID 95 (A): C 178.325 178.325 176.933 1.392 RESID 95 (A): CA 52.752 52.752 51.324 1.428 RESID 95 (A): CB 19.140 19.140 20.549 -1.409 RESID 95 (A): H 8.367 8.367 7.857 0.510 RESID 96 (G): N 108.328 108.328 106.466 1.862 RESID 96 (G): C 174.096 174.096 174.795 -0.699 RESID 96 (G): CA 45.241 45.241 45.560 -0.319 RESID 96 (G): H 8.390 8.390 8.591 -0.201 RESID 97 (V): N 119.774 119.774 120.807 -1.033 RESID 97 (V): HA 4.077 4.077 4.033 0.044 RESID 97 (V): C 176.156 176.156 176.095 0.061 RESID 97 (V): CA 62.299 62.299 62.798 -0.499 RESID 97 (V): CB 32.854 32.854 32.576 0.278 RESID 97 (V): H 7.925 7.925 7.432 0.493 RESID 98 (K): N 126.024 126.024 124.701 1.323 RESID 98 (K): HA 4.326 4.326 4.528 -0.202 RESID 98 (K): C 176.427 176.427 176.186 0.241 RESID 98 (K): CA 56.101 56.101 55.837 0.264 RESID 98 (K): CB 33.061 33.061 32.120 0.941 RESID 98 (K): H 8.473 8.473 8.477 -0.004 RESID 99 (R): N 123.644 123.644 120.164 3.480 RESID 99 (R): HA 4.379 4.379 4.570 -0.191 RESID 99 (R): C 176.231 176.231 176.841 -0.610 RESID 99 (R): CA 55.932 55.932 55.132 0.800 RESID 99 (R): CB 31.267 31.267 32.515 -1.248 RESID 99 (R): H 8.464 8.464 7.611 0.853 RESID 100 (S): N 117.863 117.863 116.294 1.569 RESID 100 (S): HA 4.449 4.449 4.292 0.157 RESID 100 (S): C 174.556 174.556 174.773 -0.217 RESID 100 (S): CA 57.985 57.985 59.488 -1.503 RESID 100 (S): CB 64.167 64.167 63.232 0.935 RESID 100 (S): H 8.516 8.516 9.198 -0.682 RESID 101 (A): N 126.048 126.048 119.986 6.062 RESID 101 (A): HA 4.257 4.257 4.067 0.190 RESID 101 (A): C 178.047 178.047 176.575 1.472 RESID 101 (A): CA 53.348 53.348 53.564 -0.216 RESID 101 (A): CB 18.945 18.945 17.727 1.218 RESID 101 (A): H 8.538 8.538 8.309 0.229 RESID 102 (A): N 121.566 121.566 119.477 2.089 RESID 102 (A): HA 4.225 4.225 4.568 -0.343 RESID 102 (A): C 178.254 178.254 178.262 -0.008 RESID 102 (A): CA 53.045 53.045 52.170 0.875 RESID 102 (A): CB 19.043 19.043 19.598 -0.555 RESID 102 (A): H 8.212 8.212 8.136 0.076 RESID 103 (E): N 118.735 118.735 118.078 0.657 RESID 103 (E): HA 4.201 4.201 4.293 -0.092 RESID 103 (E): C 176.516 176.516 177.068 -0.552 RESID 103 (E): CA 56.656 56.656 57.745 -1.089 RESID 103 (E): CB 30.227 30.227 29.352 0.875 RESID 103 (E): H 8.071 8.071 8.835 -0.764 RESID 104 (M): N 120.106 120.106 117.482 2.624 RESID 104 (M): HA 4.326 4.326 4.436 -0.110 RESID 104 (M): C 175.862 175.862 175.503 0.359 RESID 104 (M): CA 55.939 55.939 55.356 0.583 RESID 104 (M): CB 32.999 32.999 33.002 -0.003 RESID 104 (M): H 8.073 8.073 8.102 -0.029 RESID 105 (Y): N 120.285 120.285 117.495 2.790 RESID 105 (Y): HA 4.653 4.653 4.624 0.029 RESID 105 (Y): C 175.319 175.319 176.915 -1.596 RESID 105 (Y): CA 57.595 57.595 57.579 0.016 RESID 105 (Y): CB 38.939 38.939 38.901 0.038 RESID 105 (Y): H 8.126 8.126 7.613 0.513 N HA C CA CB H RESID 4 (N): 0.513 0.222 1.720 -0.103 0.146 0.166 RESID 5 (V): 1.768 -0.492 1.800 3.228 -2.308 0.994 RESID 6 (T): 3.612 0.254 1.038 -0.770 -0.039 1.050 RESID 7 (N): 0.987 -0.073 2.793 -0.897 -0.612 -0.047 RESID 8 (K): -2.172 -0.375 4.846 2.756 -3.851 0.531 RESID 9 (T): 0.399 0.001 1.032 0.063 -0.420 0.097 RESID 10 (D): -2.279 0.008 -2.263 -0.239 -1.555 0.026 RESID 11 (P): ----- -0.169 1.719 1.409 0.244 ----- RESID 12 (R): 1.169 -0.403 3.316 1.772 -1.925 -0.078 RESID 13 (S): 2.461 -0.308 3.247 0.357 -1.501 -0.260 RESID 14 (M): 6.543 -0.620 3.339 2.083 -2.043 0.626 RESID 15 (N): -2.433 -0.328 -4.540 -0.381 -2.753 0.058 RESID 16 (S): -9.794 -0.150 -2.170 -2.902 -0.347 -1.299 RESID 17 (R): 0.433 0.458 -0.337 -1.714 0.286 -0.370 RESID 18 (V): -1.206 0.120 0.516 -0.980 -0.427 0.245 RESID 19 (F): -2.933 0.070 -1.775 1.698 -0.335 -0.193 RESID 20 (I): -1.082 -0.233 -1.383 -0.571 1.120 -0.618 RESID 21 (G): 1.527 ----- -0.138 0.624 ----- 0.583 RESID 22 (N): 0.497 0.000 0.311 -0.278 1.105 -1.323 RESID 23 (L): -0.027 -0.747 0.295 -0.729 0.032 -0.681 RESID 24 (N): 0.988 0.281 0.168 -3.626 -3.092 0.240 RESID 25 (T): 11.233 0.276 1.381 -0.276 -0.445 0.177 RESID 26 (L): 2.314 -0.149 1.602 1.034 -1.203 -0.074 RESID 27 (V): -1.369 -0.164 -0.466 0.079 2.176 -0.768 RESID 28 (V): 1.709 -0.337 -0.639 1.247 -1.120 0.521 RESID 29 (K): 0.082 -0.099 1.129 -1.015 -1.520 0.965 RESID 30 (K): 2.350 -0.409 0.724 2.947 0.861 0.205 RESID 31 (S): 0.068 -0.608 2.837 2.979 -2.445 0.673 RESID 32 (D): -0.178 -0.301 -0.237 1.117 -0.305 -0.888 RESID 33 (V): 0.276 -0.476 1.968 0.534 -0.365 -0.181 RESID 34 (E): 2.422 -0.456 2.799 2.933 0.585 -0.035 RESID 35 (A): 1.562 -0.419 3.133 2.851 -2.205 -0.118 RESID 36 (I): 0.228 -0.372 2.779 1.947 0.250 0.246 RESID 37 (F): -3.562 -0.652 2.163 3.293 -3.394 0.250 RESID 38 (S): 7.082 0.135 -0.027 1.347 -0.768 0.291 RESID 39 (K): 0.531 -0.115 0.869 0.968 0.171 -0.876 RESID 40 (Y): -4.186 -0.318 -0.121 0.923 -1.608 -0.462 RESID 41 (G): 1.695 ----- -1.221 -0.337 ----- 0.093 RESID 42 (K): -3.842 -0.189 0.594 0.505 -0.003 -0.428 RESID 43 (I): -0.356 -0.492 0.525 -0.252 0.253 0.045 RESID 44 (V): 1.462 -0.117 1.488 0.961 -0.505 -0.002 RESID 45 (G): 2.242 ----- -0.453 -0.650 ----- 0.122 RESID 46 (C): 3.955 -0.438 -0.287 0.228 -3.000 -0.159 RESID 47 (S): 4.137 0.043 -0.197 -0.710 0.755 -0.403 RESID 48 (V): -1.133 -0.136 -0.246 1.002 -0.659 0.329 RESID 49 (H): 6.703 -0.337 0.005 0.461 -1.128 -0.370 RESID 50 (K): 1.928 0.381 -1.614 -0.018 -2.048 -0.185 RESID 51 (G): 2.615 ----- 1.406 -0.533 ----- 0.026 RESID 52 (F): -2.236 -0.358 -1.251 0.797 -0.332 -0.196 RESID 53 (A): 0.603 -0.032 -1.540 -0.790 2.269 0.278 RESID 54 (F): -4.120 -0.070 1.647 -0.439 -0.189 -0.420 RESID 55 (V): -2.568 -0.311 -0.843 0.831 -0.925 -0.622 RESID 56 (Q): 4.181 -0.132 -0.243 0.356 0.220 0.385 RESID 57 (Y): 3.821 -0.131 -1.468 2.702 -1.090 0.134 RESID 58 (V): -2.581 0.266 -0.064 -0.817 0.801 0.561 RESID 59 (N): -1.434 0.276 0.093 -0.426 2.091 -0.256 RESID 60 (E): 4.799 0.111 0.317 -0.667 0.620 -0.103 RESID 61 (R): -0.729 -0.050 0.822 0.894 -0.364 0.314 RESID 62 (N): 0.813 -0.042 -1.682 0.197 0.830 -0.171 RESID 63 (A): -3.153 -0.693 -0.511 0.264 -0.199 -0.484 RESID 64 (R): -3.567 -0.290 1.144 1.906 -0.534 0.257 RESID 65 (A): 2.481 -0.143 1.033 0.426 -0.453 0.262 RESID 66 (A): 3.615 -1.648 -0.181 -0.173 0.225 0.150 RESID 67 (V): -1.839 -0.334 0.181 -0.310 0.293 -0.771 RESID 68 (A): -2.115 -0.212 2.558 0.810 -0.521 0.020 RESID 69 (G): -1.398 ----- 0.713 1.058 ----- 0.826 RESID 70 (E): -1.695 0.261 1.352 -0.697 -0.565 0.057 RESID 71 (D): -3.056 -0.074 1.647 1.528 1.144 0.454 RESID 72 (G): 0.625 ----- -0.580 0.611 ----- 0.175 RESID 73 (R): 2.693 -0.249 0.342 1.446 0.095 -0.074 RESID 74 (M): 4.548 0.042 0.843 0.464 -1.287 0.393 RESID 75 (I): 1.737 -0.041 -0.370 -0.837 -0.955 -0.173 RESID 76 (A): 2.051 0.040 -0.506 -0.384 -0.112 0.496 RESID 77 (G): -1.117 ----- 0.308 0.890 ----- 0.103 RESID 78 (Q): -1.258 0.033 -0.960 -0.025 0.687 -0.440 RESID 79 (V): -3.280 -0.490 -0.005 -0.578 0.140 0.026 RESID 80 (L): 2.017 -0.400 0.161 2.514 -0.939 0.540 RESID 81 (D): 1.718 -0.011 -0.042 -0.940 0.336 -0.628 RESID 82 (I): 0.060 0.603 -0.323 -0.880 0.294 0.071 RESID 83 (N): -7.444 -0.221 1.146 0.874 0.553 -0.293 RESID 84 (L): 2.500 0.215 2.381 -0.103 -1.340 0.555 RESID 85 (A): 3.418 -0.302 1.228 2.244 -0.881 1.000 RESID 86 (A): -0.436 0.005 -0.312 -0.370 -0.126 0.607 RESID 87 (E): -0.174 -0.053 -1.961 0.077 0.398 -0.001 RESID 88 (P): ----- -0.109 0.694 -0.380 -0.495 ----- RESID 89 (K): -1.237 -0.190 1.652 0.212 0.485 -0.769 RESID 90 (V): 7.175 -0.478 1.038 0.683 -1.147 0.065 RESID 91 (N): 1.720 0.017 0.741 -0.132 -0.336 0.196 RESID 92 (R): 0.861 -0.337 1.475 0.916 -0.414 0.198 RESID 93 (G): -1.355 ----- 0.951 0.171 ----- 0.049 RESID 94 (K): 0.962 -0.416 0.519 -0.197 -0.833 -0.528 RESID 95 (A): 3.927 -0.452 1.392 1.428 -1.409 0.510 RESID 96 (G): 1.862 ----- -0.699 -0.319 ----- -0.201 RESID 97 (V): -1.033 0.044 0.061 -0.499 0.278 0.493 RESID 98 (K): 1.323 -0.202 0.241 0.264 0.941 -0.004 RESID 99 (R): 3.480 -0.191 -0.610 0.800 -1.248 0.853 RESID 100 (S): 1.569 0.157 -0.217 -1.503 0.935 -0.682 RESID 101 (A): 6.062 0.190 1.472 -0.216 1.218 0.229 RESID 102 (A): 2.089 -0.343 -0.008 0.875 -0.555 0.076 RESID 103 (E): 0.657 -0.092 -0.552 -1.089 0.875 -0.764 RESID 104 (M): 2.624 -0.110 0.359 0.583 -0.003 -0.029 RESID 105 (Y): 2.790 0.029 -1.596 0.016 0.038 0.513 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 100 Average Difference: -0.699 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 112 Average Difference: 0.112 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.506 ppm Count: 103 Average Difference: -0.421 +/- 1.453 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 103 Average Difference: -0.384 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 94 Average Difference: 0.399 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 100 Average Difference: -0.020 +/- 0.479 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.488 0.065 RESID 3 (S): C 173.408 173.408 174.761 -1.353 RESID 3 (S): CA 58.273 58.273 57.697 0.576 RESID 3 (S): CB 63.940 63.940 63.944 -0.004 RESID 4 (N): N 120.235 120.235 119.183 1.052 RESID 4 (N): HA 5.217 5.217 4.946 0.271 RESID 4 (N): C 176.243 176.243 174.457 1.786 RESID 4 (N): CA 53.044 53.044 53.090 -0.046 RESID 4 (N): CB 38.732 38.732 38.947 -0.214 RESID 4 (N): H 8.774 8.774 8.653 0.121 RESID 5 (V): N 122.554 122.554 118.906 3.648 RESID 5 (V): HA 3.769 3.769 4.170 -0.401 RESID 5 (V): C 177.223 177.223 175.541 1.682 RESID 5 (V): CA 65.811 65.811 62.513 3.298 RESID 5 (V): CB 30.874 30.874 32.878 -2.004 RESID 5 (V): H 8.315 8.315 7.551 0.764 RESID 6 (T): N 118.503 118.503 115.009 3.494 RESID 6 (T): HA 4.678 4.678 4.559 0.119 RESID 6 (T): C 174.350 174.350 173.560 0.790 RESID 6 (T): CA 60.560 60.560 61.727 -1.167 RESID 6 (T): CB 69.833 69.833 69.712 0.121 RESID 6 (T): H 9.394 9.394 8.370 1.024 RESID 7 (N): N 120.872 120.872 118.017 2.855 RESID 7 (N): HA 4.556 4.556 4.504 0.052 RESID 7 (N): C 176.866 176.866 175.812 1.054 RESID 7 (N): CA 51.897 51.897 52.546 -0.649 RESID 7 (N): CB 38.082 38.082 37.580 0.502 RESID 7 (N): H 7.976 7.976 8.045 -0.069 RESID 8 (K): N 121.728 121.728 120.658 1.070 RESID 8 (K): HA 4.256 4.256 4.272 -0.016 RESID 8 (K): C 180.142 180.142 176.353 3.789 RESID 8 (K): CA 58.200 58.200 57.045 1.155 RESID 8 (K): CB 32.292 32.292 33.010 -0.718 RESID 8 (K): H 8.572 8.572 8.125 0.447 RESID 9 (T): N 110.858 110.858 112.081 -1.223 RESID 9 (T): HA 4.463 4.463 4.444 0.019 RESID 9 (T): C 174.485 174.485 174.185 0.300 RESID 9 (T): CA 61.246 61.246 60.872 0.374 RESID 9 (T): CB 69.039 69.039 68.819 0.220 RESID 9 (T): H 8.691 8.691 8.550 0.141 RESID 10 (D): N 121.014 121.014 124.578 -3.564 RESID 10 (D): HA 4.825 4.825 4.787 0.038 RESID 10 (D): C 173.946 173.946 175.845 -1.899 RESID 10 (D): CA 52.564 52.564 53.605 -1.041 RESID 10 (D): CB 39.601 39.601 41.192 -1.591 RESID 10 (D): H 7.907 7.907 7.708 0.199 RESID 11 (P): HA 4.155 4.155 4.339 -0.184 RESID 11 (P): C 178.421 178.421 176.564 1.857 RESID 11 (P): CA 66.241 66.241 64.694 1.548 RESID 11 (P): CB 32.198 32.198 32.003 0.195 RESID 12 (R): N 116.361 116.361 115.841 0.520 RESID 12 (R): HA 4.092 4.092 4.472 -0.380 RESID 12 (R): C 180.446 180.446 176.807 3.639 RESID 12 (R): CA 59.535 59.535 57.597 1.938 RESID 12 (R): CB 29.250 29.250 31.224 -1.974 RESID 12 (R): H 7.940 7.940 8.196 -0.256 RESID 13 (S): N 119.379 119.379 115.783 3.596 RESID 13 (S): HA 4.052 4.052 4.492 -0.440 RESID 13 (S): C 178.762 178.762 175.924 2.838 RESID 13 (S): CA 61.529 61.529 60.682 0.847 RESID 13 (S): CB 61.778 61.778 63.611 -1.833 RESID 13 (S): H 8.143 8.143 8.217 -0.074 RESID 14 (M): N 120.327 120.327 114.866 5.461 RESID 14 (M): HA 4.097 4.097 4.533 -0.436 RESID 14 (M): C 178.576 178.576 174.988 3.588 RESID 14 (M): CA 58.293 58.293 56.987 1.306 RESID 14 (M): CB 31.813 31.813 32.686 -0.873 RESID 14 (M): H 8.238 8.238 7.517 0.721 RESID 15 (N): N 115.378 115.378 116.903 -1.525 RESID 15 (N): HA 4.625 4.625 4.928 -0.303 RESID 15 (N): C 172.556 172.556 176.919 -4.363 RESID 15 (N): CA 54.029 54.029 54.497 -0.468 RESID 15 (N): CB 38.650 38.650 41.549 -2.899 RESID 15 (N): H 7.968 7.968 7.629 0.339 RESID 16 (S): N 106.215 106.215 115.642 -9.427 RESID 16 (S): HA 4.495 4.495 4.514 -0.019 RESID 16 (S): C 172.121 172.121 174.222 -2.101 RESID 16 (S): CA 56.785 56.785 59.494 -2.709 RESID 16 (S): CB 63.428 63.428 63.757 -0.329 RESID 16 (S): H 7.253 7.253 8.180 -0.927 RESID 17 (R): N 123.348 123.348 122.522 0.826 RESID 17 (R): HA 5.592 5.592 5.183 0.409 RESID 17 (R): C 174.491 174.491 175.113 -0.622 RESID 17 (R): CA 54.379 54.379 55.867 -1.488 RESID 17 (R): CB 32.909 32.909 32.998 -0.089 RESID 17 (R): H 7.405 7.405 7.451 -0.046 RESID 18 (V): N 122.328 122.328 123.694 -1.366 RESID 18 (V): HA 4.709 4.709 4.564 0.145 RESID 18 (V): C 174.863 174.863 174.295 0.568 RESID 18 (V): CA 60.657 60.657 61.717 -1.060 RESID 18 (V): CB 34.302 34.302 34.702 -0.400 RESID 18 (V): H 9.260 9.260 9.064 0.196 RESID 19 (F): N 126.010 126.010 128.901 -2.891 RESID 19 (F): HA 4.466 4.466 4.415 0.051 RESID 19 (F): C 171.967 171.967 173.731 -1.764 RESID 19 (F): CA 57.109 57.109 55.362 1.747 RESID 19 (F): CB 41.023 41.023 41.360 -0.337 RESID 19 (F): H 9.159 9.159 9.329 -0.170 RESID 20 (I): N 126.422 126.422 127.600 -1.178 RESID 20 (I): HA 3.861 3.861 4.135 -0.274 RESID 20 (I): C 173.050 173.050 174.579 -1.529 RESID 20 (I): CA 59.348 59.348 59.944 -0.596 RESID 20 (I): CB 39.200 39.200 38.011 1.190 RESID 20 (I): H 7.716 7.716 8.437 -0.721 RESID 21 (G): N 113.182 113.182 111.529 1.653 RESID 21 (G): C 173.769 173.769 173.918 -0.149 RESID 21 (G): CA 43.860 43.860 43.294 0.567 RESID 21 (G): H 8.550 8.550 7.911 0.639 RESID 22 (N): N 116.072 116.072 115.762 0.310 RESID 22 (N): HA 4.347 4.347 4.334 0.013 RESID 22 (N): C 174.205 174.205 173.769 0.436 RESID 22 (N): CA 53.433 53.433 53.650 -0.217 RESID 22 (N): CB 38.826 38.826 37.640 1.186 RESID 22 (N): H 7.291 7.291 8.545 -1.254 RESID 23 (L): N 118.873 118.873 118.957 -0.084 RESID 23 (L): HA 3.928 3.928 4.688 -0.760 RESID 23 (L): C 176.551 176.551 176.182 0.369 RESID 23 (L): CA 52.665 52.665 53.389 -0.724 RESID 23 (L): CB 44.349 44.349 44.371 -0.022 RESID 23 (L): H 7.279 7.279 7.849 -0.570 RESID 24 (N): N 124.260 124.260 123.655 0.605 RESID 24 (N): HA 4.759 4.759 4.485 0.274 RESID 24 (N): C 175.831 175.831 175.731 0.100 RESID 24 (N): CA 51.640 51.640 55.424 -3.784 RESID 24 (N): CB 35.555 35.555 38.547 -2.992 RESID 24 (N): H 9.075 9.075 8.813 0.262 RESID 25 (T): N 118.101 118.101 106.980 11.121 RESID 25 (T): HA 4.377 4.377 4.152 0.225 RESID 25 (T): C 175.286 175.286 174.495 0.791 RESID 25 (T): CA 63.324 63.324 63.807 -0.483 RESID 25 (T): CB 67.439 67.439 67.183 0.257 RESID 25 (T): H 8.226 8.226 8.088 0.138 RESID 26 (L): N 121.285 121.285 118.562 2.723 RESID 26 (L): HA 4.311 4.311 4.417 -0.106 RESID 26 (L): C 178.244 178.244 177.623 0.621 RESID 26 (L): CA 57.314 57.314 56.961 0.353 RESID 26 (L): CB 41.328 41.328 42.151 -0.823 RESID 26 (L): H 7.670 7.670 7.874 -0.204 RESID 27 (V): N 114.562 114.562 115.804 -1.242 RESID 27 (V): HA 4.047 4.047 4.137 -0.090 RESID 27 (V): C 175.200 175.200 175.609 -0.409 RESID 27 (V): CA 63.031 63.031 62.680 0.351 RESID 27 (V): CB 35.182 35.182 33.278 1.904 RESID 27 (V): H 6.790 6.790 7.549 -0.759 RESID 28 (V): N 121.996 121.996 121.727 0.269 RESID 28 (V): HA 3.859 3.859 4.225 -0.366 RESID 28 (V): C 174.352 174.352 174.511 -0.159 RESID 28 (V): CA 63.192 63.192 61.174 2.018 RESID 28 (V): CB 31.941 31.941 33.184 -1.243 RESID 28 (V): H 8.276 8.276 7.615 0.661 RESID 29 (K): N 124.228 124.228 126.178 -1.950 RESID 29 (K): HA 4.602 4.602 4.745 -0.143 RESID 29 (K): C 177.959 177.959 176.677 1.282 RESID 29 (K): CA 53.646 53.646 53.769 -0.123 RESID 29 (K): CB 34.395 34.395 35.456 -1.061 RESID 29 (K): H 8.925 8.925 8.132 0.793 RESID 30 (K): N 123.350 123.350 119.917 3.433 RESID 30 (K): HA 3.654 3.654 4.112 -0.458 RESID 30 (K): C 177.639 177.639 177.210 0.429 RESID 30 (K): CA 61.400 61.400 58.486 2.914 RESID 30 (K): CB 32.649 32.649 32.081 0.568 RESID 30 (K): H 8.993 8.993 8.654 0.339 RESID 31 (S): N 111.465 111.465 113.684 -2.219 RESID 31 (S): HA 4.167 4.167 4.679 -0.512 RESID 31 (S): C 177.617 177.617 174.207 3.410 RESID 31 (S): CA 61.389 61.389 58.528 2.861 RESID 31 (S): CB 61.533 61.533 63.517 -1.984 RESID 31 (S): H 8.669 8.669 8.095 0.574 RESID 32 (D): N 122.187 122.187 121.774 0.413 RESID 32 (D): HA 4.520 4.520 4.809 -0.289 RESID 32 (D): C 178.194 178.194 178.268 -0.074 RESID 32 (D): CA 57.188 57.188 55.916 1.272 RESID 32 (D): CB 41.847 41.847 42.533 -0.686 RESID 32 (D): H 7.141 7.141 8.007 -0.866 RESID 33 (V): N 120.138 120.138 120.206 -0.068 RESID 33 (V): HA 3.461 3.461 3.932 -0.471 RESID 33 (V): C 178.624 178.624 176.546 2.078 RESID 33 (V): CA 67.374 67.374 66.845 0.529 RESID 33 (V): CB 31.285 31.285 31.714 -0.429 RESID 33 (V): H 7.956 7.956 8.248 -0.292 RESID 34 (E): N 118.717 118.717 116.146 2.571 RESID 34 (E): HA 3.754 3.754 4.216 -0.462 RESID 34 (E): C 178.701 178.701 175.793 2.908 RESID 34 (E): CA 60.505 60.505 57.428 3.077 RESID 34 (E): CB 29.344 29.344 28.670 0.674 RESID 34 (E): H 8.637 8.637 8.704 -0.067 RESID 35 (A): N 121.541 121.541 120.028 1.513 RESID 35 (A): HA 4.149 4.149 4.570 -0.421 RESID 35 (A): C 180.483 180.483 177.285 3.198 RESID 35 (A): CA 55.516 55.516 52.680 2.836 RESID 35 (A): CB 18.048 18.048 20.327 -2.279 RESID 35 (A): H 7.823 7.823 7.911 -0.088 RESID 36 (I): N 117.449 117.449 117.213 0.236 RESID 36 (I): HA 3.663 3.663 4.042 -0.379 RESID 36 (I): C 178.665 178.665 175.880 2.785 RESID 36 (I): CA 64.811 64.811 62.833 1.978 RESID 36 (I): CB 39.790 39.790 39.579 0.211 RESID 36 (I): H 7.773 7.773 7.537 0.236 RESID 37 (F): N 113.524 113.524 117.206 -3.682 RESID 37 (F): HA 4.358 4.358 5.000 -0.642 RESID 37 (F): C 179.593 179.593 177.445 2.148 RESID 37 (F): CA 62.680 62.680 59.415 3.265 RESID 37 (F): CB 37.210 37.210 40.503 -3.293 RESID 37 (F): H 8.566 8.566 8.343 0.223 RESID 38 (S): N 122.025 122.025 114.959 7.066 RESID 38 (S): HA 4.821 4.821 4.692 0.129 RESID 38 (S): C 175.439 175.439 175.474 -0.035 RESID 38 (S): CA 61.519 61.519 60.160 1.359 RESID 38 (S): CB 62.765 62.765 63.543 -0.778 RESID 38 (S): H 8.834 8.834 8.532 0.302 RESID 39 (K): N 119.387 119.387 118.879 0.508 RESID 39 (K): HA 3.961 3.961 4.077 -0.116 RESID 39 (K): C 177.064 177.064 176.188 0.876 RESID 39 (K): CA 58.279 58.279 57.328 0.951 RESID 39 (K): CB 31.586 31.586 31.413 0.173 RESID 39 (K): H 7.054 7.054 7.943 -0.889 RESID 40 (Y): N 114.433 114.433 118.580 -4.147 RESID 40 (Y): HA 4.277 4.277 4.598 -0.321 RESID 40 (Y): C 174.842 174.842 174.981 -0.139 RESID 40 (Y): CA 58.850 58.850 57.912 0.938 RESID 40 (Y): CB 38.427 38.427 40.024 -1.597 RESID 40 (Y): H 6.956 6.956 7.410 -0.454 RESID 41 (G): N 106.514 106.514 104.823 1.691 RESID 41 (G): C 170.573 170.573 171.807 -1.234 RESID 41 (G): CA 44.556 44.556 44.927 -0.371 RESID 41 (G): H 7.428 7.428 7.353 0.075 RESID 42 (K): N 117.788 117.788 121.523 -3.735 RESID 42 (K): HA 4.197 4.197 4.409 -0.212 RESID 42 (K): C 176.536 176.536 175.946 0.590 RESID 42 (K): CA 57.136 57.136 56.550 0.586 RESID 42 (K): CB 32.967 32.967 32.966 0.001 RESID 42 (K): H 8.034 8.034 8.472 -0.438 RESID 43 (I): N 127.104 127.104 127.394 -0.290 RESID 43 (I): HA 4.024 4.024 4.460 -0.436 RESID 43 (I): C 176.993 176.993 176.446 0.547 RESID 43 (I): CA 61.380 61.380 61.718 -0.337 RESID 43 (I): CB 38.913 38.913 38.677 0.236 RESID 43 (I): H 8.711 8.711 8.639 0.072 RESID 44 (V): N 121.993 121.993 120.733 1.260 RESID 44 (V): HA 4.364 4.364 4.470 -0.106 RESID 44 (V): C 176.853 176.853 175.065 1.788 RESID 44 (V): CA 61.858 61.858 61.112 0.746 RESID 44 (V): CB 32.552 32.552 33.004 -0.452 RESID 44 (V): H 8.711 8.711 8.769 -0.058 RESID 45 (G): N 109.507 109.507 107.095 2.412 RESID 45 (G): C 171.266 171.266 171.736 -0.470 RESID 45 (G): CA 45.009 45.009 45.620 -0.611 RESID 45 (G): H 7.530 7.530 7.400 0.130 RESID 46 (C): N 124.546 124.546 121.869 2.677 RESID 46 (C): HA 5.031 5.031 5.505 -0.474 RESID 46 (C): C 172.073 172.073 172.447 -0.374 RESID 46 (C): CA 57.963 57.963 56.979 0.984 RESID 46 (C): CB 28.342 28.342 30.598 -2.256 RESID 46 (C): H 8.982 8.982 9.230 -0.248 RESID 47 (S): N 122.933 122.933 120.261 2.672 RESID 47 (S): HA 4.908 4.908 4.863 0.045 RESID 47 (S): C 171.849 171.849 172.252 -0.403 RESID 47 (S): CA 56.585 56.585 57.519 -0.934 RESID 47 (S): CB 65.733 65.733 66.022 -0.289 RESID 47 (S): H 8.569 8.569 9.075 -0.506 RESID 48 (V): N 121.588 121.588 123.050 -1.462 RESID 48 (V): HA 4.138 4.138 4.299 -0.161 RESID 48 (V): C 173.991 173.991 174.902 -0.911 RESID 48 (V): CA 62.310 62.310 60.918 1.392 RESID 48 (V): CB 33.924 33.924 35.058 -1.134 RESID 48 (V): H 8.565 8.565 8.441 0.124 RESID 49 (H): N 130.308 130.308 124.238 6.070 RESID 49 (H): HA 4.432 4.432 4.728 -0.296 RESID 49 (H): C 173.950 173.950 173.669 0.281 RESID 49 (H): CA 54.651 54.651 54.045 0.606 RESID 49 (H): CB 31.553 31.553 32.733 -1.180 RESID 49 (H): H 8.441 8.441 8.812 -0.371 RESID 50 (K): N 121.937 121.937 120.137 1.800 RESID 50 (K): HA 4.460 4.460 4.062 0.398 RESID 50 (K): C 175.528 175.528 177.319 -1.791 RESID 50 (K): CA 56.289 56.289 56.092 0.197 RESID 50 (K): CB 30.478 30.478 31.327 -0.849 RESID 50 (K): H 7.926 7.926 8.092 -0.166 RESID 51 (G): N 114.868 114.868 112.444 2.424 RESID 51 (G): C 174.253 174.253 172.991 1.262 RESID 51 (G): CA 45.520 45.520 46.122 -0.602 RESID 51 (G): H 8.644 8.644 8.605 0.039 RESID 52 (F): N 112.790 112.790 115.052 -2.262 RESID 52 (F): HA 5.248 5.248 5.595 -0.347 RESID 52 (F): C 171.606 171.606 172.893 -1.287 RESID 52 (F): CA 55.230 55.230 54.246 0.984 RESID 52 (F): CB 41.045 41.045 41.526 -0.481 RESID 52 (F): H 7.005 7.005 7.154 -0.149 RESID 53 (A): N 119.858 119.858 119.448 0.410 RESID 53 (A): HA 4.835 4.835 4.911 -0.076 RESID 53 (A): C 173.030 173.030 174.628 -1.598 RESID 53 (A): CA 50.346 50.346 50.970 -0.624 RESID 53 (A): CB 24.733 24.733 22.525 2.208 RESID 53 (A): H 8.724 8.724 8.467 0.257 RESID 54 (F): N 112.158 112.158 116.388 -4.230 RESID 54 (F): HA 5.580 5.580 5.680 -0.100 RESID 54 (F): C 175.765 175.765 174.157 1.608 RESID 54 (F): CA 56.604 56.604 57.014 -0.410 RESID 54 (F): CB 44.294 44.294 44.447 -0.153 RESID 54 (F): H 8.764 8.764 9.118 -0.354 RESID 55 (V): N 118.628 118.628 121.231 -2.603 RESID 55 (V): HA 4.212 4.212 4.529 -0.317 RESID 55 (V): C 172.807 172.807 173.696 -0.889 RESID 55 (V): CA 61.877 61.877 61.047 0.830 RESID 55 (V): CB 34.953 34.953 35.770 -0.817 RESID 55 (V): H 8.310 8.310 8.994 -0.684 RESID 56 (Q): N 128.402 128.402 124.596 3.806 RESID 56 (Q): HA 4.565 4.565 4.719 -0.154 RESID 56 (Q): C 173.894 173.894 174.161 -0.267 RESID 56 (Q): CA 54.213 54.213 53.831 0.382 RESID 56 (Q): CB 32.106 32.106 31.799 0.307 RESID 56 (Q): H 9.253 9.253 8.880 0.373 RESID 57 (Y): N 127.617 127.617 124.235 3.382 RESID 57 (Y): HA 5.281 5.281 5.371 -0.090 RESID 57 (Y): C 175.610 175.610 177.048 -1.438 RESID 57 (Y): CA 58.691 58.691 56.116 2.575 RESID 57 (Y): CB 40.069 40.069 41.232 -1.163 RESID 57 (Y): H 8.919 8.919 8.899 0.020 RESID 58 (V): N 116.705 116.705 119.164 -2.459 RESID 58 (V): HA 4.113 4.113 3.882 0.231 RESID 58 (V): C 175.860 175.860 175.900 -0.040 RESID 58 (V): CA 64.029 64.029 64.537 -0.508 RESID 58 (V): CB 33.049 33.049 31.769 1.280 RESID 58 (V): H 9.458 9.458 8.876 0.582 RESID 59 (N): N 112.563 112.563 113.462 -0.899 RESID 59 (N): HA 5.150 5.150 4.861 0.289 RESID 59 (N): C 174.483 174.483 174.464 0.019 RESID 59 (N): CA 51.952 51.952 52.333 -0.381 RESID 59 (N): CB 42.177 42.177 40.085 2.092 RESID 59 (N): H 7.230 7.230 7.416 -0.186 RESID 60 (E): N 124.320 124.320 119.593 4.727 RESID 60 (E): HA 4.315 4.315 4.165 0.150 RESID 60 (E): C 178.202 178.202 177.874 0.328 RESID 60 (E): CA 58.781 58.781 59.541 -0.760 RESID 60 (E): CB 30.378 30.378 29.743 0.635 RESID 60 (E): H 8.807 8.807 8.907 -0.100 RESID 61 (R): N 118.347 118.347 119.114 -0.767 RESID 61 (R): HA 3.990 3.990 4.028 -0.038 RESID 61 (R): C 179.341 179.341 178.546 0.795 RESID 61 (R): CA 59.467 59.467 58.611 0.856 RESID 61 (R): CB 29.401 29.401 29.749 -0.348 RESID 61 (R): H 8.620 8.620 8.300 0.320 RESID 62 (N): N 118.085 118.085 117.141 0.944 RESID 62 (N): HA 4.277 4.277 4.309 -0.032 RESID 62 (N): C 174.852 174.852 176.499 -1.647 RESID 62 (N): CA 56.465 56.465 56.209 0.256 RESID 62 (N): CB 39.007 39.007 38.173 0.834 RESID 62 (N): H 7.781 7.781 7.936 -0.155 RESID 63 (A): N 119.580 119.580 122.464 -2.884 RESID 63 (A): HA 3.748 3.748 4.421 -0.673 RESID 63 (A): C 178.862 178.862 179.346 -0.484 RESID 63 (A): CA 54.961 54.961 54.623 0.338 RESID 63 (A): CB 18.541 18.541 18.780 -0.239 RESID 63 (A): H 6.775 6.775 7.211 -0.436 RESID 64 (R): N 114.991 114.991 117.561 -2.570 RESID 64 (R): HA 3.840 3.840 4.087 -0.247 RESID 64 (R): C 179.776 179.776 178.528 1.248 RESID 64 (R): CA 60.182 60.182 58.005 2.177 RESID 64 (R): CB 29.247 29.247 29.811 -0.564 RESID 64 (R): H 8.737 8.737 8.633 0.104 RESID 65 (A): N 123.698 123.698 121.296 2.402 RESID 65 (A): HA 4.127 4.127 4.275 -0.148 RESID 65 (A): C 179.561 179.561 178.498 1.063 RESID 65 (A): CA 54.948 54.948 54.491 0.457 RESID 65 (A): CB 17.891 17.891 18.329 -0.438 RESID 65 (A): H 7.820 7.820 7.559 0.261 RESID 66 (A): N 123.811 123.811 120.257 3.554 RESID 66 (A): HA 2.067 2.067 3.698 -1.631 RESID 66 (A): C 179.260 179.260 179.426 -0.166 RESID 66 (A): CA 54.309 54.309 54.486 -0.177 RESID 66 (A): CB 19.308 19.308 19.033 0.275 RESID 66 (A): H 7.538 7.538 7.367 0.171 RESID 67 (V): N 116.571 116.571 118.484 -1.913 RESID 67 (V): HA 3.355 3.355 3.675 -0.320 RESID 67 (V): C 177.744 177.744 177.590 0.154 RESID 67 (V): CA 66.530 66.530 66.873 -0.343 RESID 67 (V): CB 31.967 31.967 31.672 0.295 RESID 67 (V): H 7.612 7.612 8.308 -0.696 RESID 68 (A): N 118.239 118.239 120.138 -1.899 RESID 68 (A): HA 4.121 4.121 4.278 -0.157 RESID 68 (A): C 180.749 180.749 178.200 2.549 RESID 68 (A): CA 54.352 54.352 53.550 0.802 RESID 68 (A): CB 18.097 18.097 18.659 -0.562 RESID 68 (A): H 7.549 7.549 7.559 -0.010 RESID 69 (G): N 103.748 103.748 105.107 -1.359 RESID 69 (G): C 175.627 175.627 174.919 0.708 RESID 69 (G): CA 46.086 46.086 45.031 1.055 RESID 69 (G): H 8.135 8.135 7.311 0.824 RESID 70 (E): N 114.571 114.571 116.306 -1.735 RESID 70 (E): HA 4.632 4.632 4.369 0.263 RESID 70 (E): C 176.392 176.392 175.045 1.347 RESID 70 (E): CA 55.198 55.198 55.894 -0.696 RESID 70 (E): CB 31.372 31.372 31.949 -0.577 RESID 70 (E): H 7.653 7.653 7.593 0.060 RESID 71 (D): N 118.127 118.127 121.196 -3.069 RESID 71 (D): HA 4.285 4.285 4.356 -0.071 RESID 71 (D): C 178.699 178.699 177.069 1.630 RESID 71 (D): CA 57.542 57.542 56.046 1.496 RESID 71 (D): CB 41.370 41.370 40.273 1.097 RESID 71 (D): H 8.026 8.026 7.569 0.457 RESID 72 (G): N 114.353 114.353 113.796 0.557 RESID 72 (G): C 173.792 173.792 174.369 -0.577 RESID 72 (G): CA 45.759 45.759 45.158 0.601 RESID 72 (G): H 8.292 8.292 8.173 0.119 RESID 73 (R): N 121.996 121.996 118.733 3.263 RESID 73 (R): HA 4.186 4.186 4.434 -0.248 RESID 73 (R): C 175.188 175.188 174.767 0.421 RESID 73 (R): CA 56.476 56.476 54.886 1.590 RESID 73 (R): CB 31.319 31.319 31.219 0.100 RESID 73 (R): H 7.981 7.981 7.900 0.081 RESID 74 (M): N 125.120 125.120 120.621 4.499 RESID 74 (M): HA 4.795 4.795 4.652 0.143 RESID 74 (M): C 175.727 175.727 174.835 0.892 RESID 74 (M): CA 55.054 55.054 54.615 0.439 RESID 74 (M): CB 33.076 33.076 34.300 -1.224 RESID 74 (M): H 8.710 8.710 8.309 0.401 RESID 75 (I): N 127.530 127.530 125.866 1.664 RESID 75 (I): HA 4.387 4.387 4.423 -0.036 RESID 75 (I): C 175.277 175.277 175.637 -0.360 RESID 75 (I): CA 59.731 59.731 60.535 -0.804 RESID 75 (I): CB 40.407 40.407 41.291 -0.884 RESID 75 (I): H 8.583 8.583 8.749 -0.166 RESID 76 (A): N 132.166 132.166 130.225 1.941 RESID 76 (A): HA 4.032 4.032 3.992 0.040 RESID 76 (A): C 177.206 177.206 177.694 -0.488 RESID 76 (A): CA 52.872 52.872 53.253 -0.381 RESID 76 (A): CB 17.248 17.248 17.342 -0.094 RESID 76 (A): H 9.540 9.540 9.052 0.488 RESID 77 (G): N 101.685 101.685 102.780 -1.095 RESID 77 (G): C 174.206 174.206 173.887 0.319 RESID 77 (G): CA 45.767 45.767 44.870 0.897 RESID 77 (G): H 8.446 8.446 8.337 0.109 RESID 78 (Q): N 118.947 118.947 120.251 -1.304 RESID 78 (Q): HA 4.731 4.731 4.656 0.075 RESID 78 (Q): C 174.047 174.047 174.835 -0.788 RESID 78 (Q): CA 54.261 54.261 54.431 -0.170 RESID 78 (Q): CB 32.104 32.104 31.588 0.516 RESID 78 (Q): H 7.708 7.708 8.122 -0.414 RESID 79 (V): N 123.383 123.383 127.039 -3.656 RESID 79 (V): HA 4.014 4.014 4.477 -0.463 RESID 79 (V): C 176.348 176.348 176.332 0.016 RESID 79 (V): CA 62.668 62.668 63.641 -0.973 RESID 79 (V): CB 32.129 32.129 32.282 -0.153 RESID 79 (V): H 8.570 8.570 8.539 0.031 RESID 80 (L): N 128.544 128.544 126.525 2.019 RESID 80 (L): HA 4.308 4.308 4.754 -0.446 RESID 80 (L): C 176.522 176.522 176.370 0.152 RESID 80 (L): CA 55.901 55.901 53.248 2.653 RESID 80 (L): CB 42.899 42.899 43.963 -1.064 RESID 80 (L): H 9.002 9.002 8.475 0.527 RESID 81 (D): N 124.135 124.135 122.287 1.848 RESID 81 (D): HA 5.221 5.221 5.283 -0.062 RESID 81 (D): C 174.660 174.660 174.630 0.030 RESID 81 (D): CA 52.987 52.987 53.905 -0.918 RESID 81 (D): CB 42.767 42.767 42.659 0.108 RESID 81 (D): H 7.718 7.718 8.195 -0.477 RESID 82 (I): N 123.344 123.344 124.293 -0.949 RESID 82 (I): HA 5.397 5.397 4.890 0.507 RESID 82 (I): C 174.521 174.521 174.396 0.125 RESID 82 (I): CA 59.134 59.134 59.934 -0.800 RESID 82 (I): CB 40.967 40.967 41.304 -0.337 RESID 82 (I): H 9.071 9.071 9.232 -0.161 RESID 83 (N): N 116.447 116.447 121.429 -4.982 RESID 83 (N): HA 4.842 4.842 4.975 -0.133 RESID 83 (N): C 174.566 174.566 173.431 1.135 RESID 83 (N): CA 53.128 53.128 51.434 1.694 RESID 83 (N): CB 43.074 43.074 40.978 2.096 RESID 83 (N): H 8.494 8.494 8.790 -0.296 RESID 84 (L): N 123.786 123.786 119.847 3.939 RESID 84 (L): HA 4.720 4.720 4.531 0.189 RESID 84 (L): C 180.969 180.969 178.893 2.076 RESID 84 (L): CA 56.357 56.357 56.008 0.349 RESID 84 (L): CB 41.319 41.319 42.548 -1.229 RESID 84 (L): H 9.414 9.414 8.942 0.472 RESID 85 (A): N 127.577 127.577 124.556 3.021 RESID 85 (A): HA 4.048 4.048 4.305 -0.257 RESID 85 (A): C 177.932 177.932 176.803 1.129 RESID 85 (A): CA 56.349 56.349 54.180 2.169 RESID 85 (A): CB 17.987 17.987 18.815 -0.828 RESID 85 (A): H 9.279 9.279 8.317 0.962 RESID 86 (A): N 116.071 116.071 117.293 -1.222 RESID 86 (A): HA 4.411 4.411 4.414 -0.003 RESID 86 (A): C 176.153 176.153 176.492 -0.339 RESID 86 (A): CA 51.729 51.729 51.967 -0.238 RESID 86 (A): CB 19.310 19.310 19.432 -0.122 RESID 86 (A): H 8.687 8.687 8.104 0.583 RESID 87 (E): N 118.959 118.959 119.489 -0.530 RESID 87 (E): HA 4.736 4.736 4.587 0.149 RESID 87 (E): C 171.677 171.677 174.543 -2.866 RESID 87 (E): CA 53.172 53.172 53.408 -0.236 RESID 87 (E): CB 29.973 29.973 30.271 -0.298 RESID 87 (E): H 7.901 7.901 7.923 -0.022 RESID 88 (P): HA 4.343 4.343 4.576 -0.233 RESID 88 (P): C 177.303 177.303 177.159 0.144 RESID 88 (P): CA 62.918 62.918 62.623 0.295 RESID 88 (P): CB 31.898 31.898 30.135 1.763 RESID 89 (K): N 121.298 121.298 120.024 1.274 RESID 89 (K): HA 4.227 4.227 4.015 0.212 RESID 89 (K): C 177.690 177.690 176.861 0.829 RESID 89 (K): CA 56.802 56.802 58.901 -2.099 RESID 89 (K): CB 33.504 33.504 31.835 1.669 RESID 89 (K): H 7.973 7.973 8.297 -0.324 RESID 90 (V): N 120.788 120.788 113.959 6.829 RESID 90 (V): HA 3.929 3.929 4.119 -0.190 RESID 90 (V): C 176.170 176.170 176.501 -0.331 RESID 90 (V): CA 63.217 63.217 63.288 -0.071 RESID 90 (V): CB 32.346 32.346 33.886 -1.540 RESID 90 (V): H 8.216 8.216 8.104 0.112 RESID 91 (N): N 119.438 119.438 117.501 1.937 RESID 91 (N): HA 4.659 4.659 4.603 0.056 RESID 91 (N): C 175.173 175.173 175.819 -0.646 RESID 91 (N): CA 53.037 53.037 54.329 -1.292 RESID 91 (N): CB 38.167 38.167 38.247 -0.080 RESID 91 (N): H 8.451 8.451 8.651 -0.200 RESID 92 (R): N 120.958 120.958 120.068 0.890 RESID 92 (R): HA 4.237 4.237 4.320 -0.083 RESID 92 (R): C 177.002 177.002 177.150 -0.148 RESID 92 (R): CA 56.644 56.644 57.031 -0.387 RESID 92 (R): CB 30.526 30.526 30.244 0.282 RESID 92 (R): H 7.978 7.978 7.770 0.208 RESID 93 (G): N 110.275 110.275 107.798 2.477 RESID 93 (G): C 174.246 174.246 174.672 -0.426 RESID 93 (G): CA 45.384 45.384 45.750 -0.366 RESID 93 (G): H 8.604 8.604 7.540 1.064 RESID 94 (K): N 120.750 120.750 119.627 1.123 RESID 94 (K): HA 4.297 4.297 4.392 -0.095 RESID 94 (K): C 176.525 176.525 175.319 1.206 RESID 94 (K): CA 56.044 56.044 56.632 -0.588 RESID 94 (K): CB 33.025 33.025 33.617 -0.592 RESID 94 (K): H 8.113 8.113 8.555 -0.442 RESID 95 (A): N 124.912 124.912 121.221 3.691 RESID 95 (A): HA 4.299 4.299 4.762 -0.463 RESID 95 (A): C 178.325 178.325 177.380 0.945 RESID 95 (A): CA 52.752 52.752 51.711 1.041 RESID 95 (A): CB 19.140 19.140 20.691 -1.551 RESID 95 (A): H 8.367 8.367 7.572 0.795 RESID 96 (G): N 108.328 108.328 106.160 2.168 RESID 96 (G): C 174.096 174.096 174.567 -0.471 RESID 96 (G): CA 45.241 45.241 45.693 -0.452 RESID 96 (G): H 8.390 8.390 8.304 0.086 RESID 97 (V): N 119.774 119.774 119.702 0.072 RESID 97 (V): HA 4.077 4.077 4.267 -0.190 RESID 97 (V): C 176.156 176.156 175.076 1.080 RESID 97 (V): CA 62.299 62.299 61.584 0.715 RESID 97 (V): CB 32.854 32.854 32.866 -0.012 RESID 97 (V): H 7.925 7.925 7.484 0.441 RESID 98 (K): N 126.024 126.024 126.111 -0.087 RESID 98 (K): HA 4.326 4.326 4.509 -0.183 RESID 98 (K): C 176.427 176.427 176.118 0.309 RESID 98 (K): CA 56.101 56.101 55.945 0.156 RESID 98 (K): CB 33.061 33.061 33.466 -0.405 RESID 98 (K): H 8.473 8.473 8.472 0.001 RESID 99 (R): N 123.644 123.644 119.970 3.674 RESID 99 (R): HA 4.379 4.379 4.456 -0.077 RESID 99 (R): C 176.231 176.231 176.916 -0.685 RESID 99 (R): CA 55.932 55.932 55.517 0.416 RESID 99 (R): CB 31.267 31.267 31.170 0.097 RESID 99 (R): H 8.464 8.464 7.638 0.826 RESID 100 (S): N 117.863 117.863 117.907 -0.044 RESID 100 (S): HA 4.449 4.449 4.329 0.120 RESID 100 (S): C 174.556 174.556 174.772 -0.216 RESID 100 (S): CA 57.985 57.985 59.280 -1.295 RESID 100 (S): CB 64.167 64.167 63.327 0.841 RESID 100 (S): H 8.516 8.516 8.563 -0.047 RESID 101 (A): N 126.048 126.048 122.573 3.475 RESID 101 (A): HA 4.257 4.257 4.079 0.178 RESID 101 (A): C 178.047 178.047 177.632 0.415 RESID 101 (A): CA 53.348 53.348 54.116 -0.768 RESID 101 (A): CB 18.945 18.945 17.434 1.511 RESID 101 (A): H 8.538 8.538 8.227 0.311 RESID 102 (A): N 121.566 121.566 119.530 2.036 RESID 102 (A): HA 4.225 4.225 4.629 -0.404 RESID 102 (A): C 178.254 178.254 178.074 0.180 RESID 102 (A): CA 53.045 53.045 52.146 0.899 RESID 102 (A): CB 19.043 19.043 19.517 -0.474 RESID 102 (A): H 8.212 8.212 8.135 0.077 RESID 103 (E): N 118.735 118.735 119.043 -0.308 RESID 103 (E): HA 4.201 4.201 4.203 -0.002 RESID 103 (E): C 176.516 176.516 176.942 -0.426 RESID 103 (E): CA 56.656 56.656 57.880 -1.224 RESID 103 (E): CB 30.227 30.227 29.147 1.080 RESID 103 (E): H 8.071 8.071 8.900 -0.829 RESID 104 (M): N 120.106 120.106 116.535 3.571 RESID 104 (M): HA 4.326 4.326 4.377 -0.051 RESID 104 (M): C 175.862 175.862 175.095 0.767 RESID 104 (M): CA 55.939 55.939 55.388 0.551 RESID 104 (M): CB 32.999 32.999 33.328 -0.329 RESID 104 (M): H 8.073 8.073 7.994 0.079 RESID 105 (Y): N 120.285 120.285 116.541 3.744 RESID 105 (Y): HA 4.653 4.653 4.751 -0.098 RESID 105 (Y): C 175.319 175.319 175.867 -0.548 RESID 105 (Y): CA 57.595 57.595 57.897 -0.302 RESID 105 (Y): CB 38.939 38.939 40.160 -1.221 RESID 105 (Y): H 8.126 8.126 7.760 0.366 N HA C CA CB H RESID 4 (N): 1.052 0.271 1.786 -0.046 -0.214 0.121 RESID 5 (V): 3.648 -0.401 1.682 3.298 -2.004 0.764 RESID 6 (T): 3.494 0.119 0.790 -1.167 0.121 1.024 RESID 7 (N): 2.855 0.052 1.054 -0.649 0.502 -0.069 RESID 8 (K): 1.070 -0.016 3.789 1.155 -0.718 0.447 RESID 9 (T): -1.223 0.019 0.300 0.374 0.220 0.141 RESID 10 (D): -3.564 0.038 -1.899 -1.041 -1.591 0.199 RESID 11 (P): ----- -0.184 1.857 1.548 0.195 ----- RESID 12 (R): 0.520 -0.380 3.639 1.938 -1.974 -0.256 RESID 13 (S): 3.596 -0.440 2.838 0.847 -1.833 -0.074 RESID 14 (M): 5.461 -0.436 3.588 1.306 -0.873 0.721 RESID 15 (N): -1.525 -0.303 -4.363 -0.468 -2.899 0.339 RESID 16 (S): -9.427 -0.019 -2.101 -2.709 -0.329 -0.927 RESID 17 (R): 0.826 0.409 -0.622 -1.488 -0.089 -0.046 RESID 18 (V): -1.366 0.145 0.568 -1.060 -0.400 0.196 RESID 19 (F): -2.891 0.051 -1.764 1.747 -0.337 -0.170 RESID 20 (I): -1.178 -0.274 -1.529 -0.596 1.190 -0.721 RESID 21 (G): 1.653 ----- -0.149 0.567 ----- 0.639 RESID 22 (N): 0.310 0.013 0.436 -0.217 1.186 -1.254 RESID 23 (L): -0.084 -0.760 0.369 -0.724 -0.022 -0.570 RESID 24 (N): 0.605 0.274 0.100 -3.784 -2.992 0.262 RESID 25 (T): 11.121 0.225 0.791 -0.483 0.257 0.138 RESID 26 (L): 2.723 -0.106 0.621 0.353 -0.823 -0.204 RESID 27 (V): -1.242 -0.090 -0.409 0.351 1.904 -0.759 RESID 28 (V): 0.269 -0.366 -0.159 2.018 -1.243 0.661 RESID 29 (K): -1.950 -0.143 1.282 -0.123 -1.061 0.793 RESID 30 (K): 3.433 -0.458 0.429 2.914 0.568 0.339 RESID 31 (S): -2.219 -0.512 3.410 2.861 -1.984 0.574 RESID 32 (D): 0.413 -0.289 -0.074 1.272 -0.686 -0.866 RESID 33 (V): -0.068 -0.471 2.078 0.529 -0.429 -0.292 RESID 34 (E): 2.571 -0.462 2.908 3.077 0.674 -0.067 RESID 35 (A): 1.513 -0.421 3.198 2.836 -2.279 -0.088 RESID 36 (I): 0.236 -0.379 2.785 1.978 0.211 0.236 RESID 37 (F): -3.682 -0.642 2.148 3.265 -3.293 0.223 RESID 38 (S): 7.066 0.129 -0.035 1.359 -0.778 0.302 RESID 39 (K): 0.508 -0.116 0.876 0.951 0.173 -0.889 RESID 40 (Y): -4.147 -0.321 -0.139 0.938 -1.597 -0.454 RESID 41 (G): 1.691 ----- -1.234 -0.371 ----- 0.075 RESID 42 (K): -3.735 -0.212 0.590 0.586 0.001 -0.438 RESID 43 (I): -0.290 -0.436 0.547 -0.337 0.236 0.072 RESID 44 (V): 1.260 -0.106 1.788 0.746 -0.452 -0.058 RESID 45 (G): 2.412 ----- -0.470 -0.611 ----- 0.130 RESID 46 (C): 2.677 -0.474 -0.374 0.984 -2.256 -0.248 RESID 47 (S): 2.672 0.045 -0.403 -0.934 -0.289 -0.506 RESID 48 (V): -1.462 -0.161 -0.911 1.392 -1.134 0.124 RESID 49 (H): 6.070 -0.296 0.281 0.606 -1.180 -0.371 RESID 50 (K): 1.800 0.398 -1.791 0.197 -0.849 -0.166 RESID 51 (G): 2.424 ----- 1.262 -0.602 ----- 0.039 RESID 52 (F): -2.262 -0.347 -1.287 0.984 -0.481 -0.149 RESID 53 (A): 0.410 -0.076 -1.598 -0.624 2.208 0.257 RESID 54 (F): -4.230 -0.100 1.608 -0.410 -0.153 -0.354 RESID 55 (V): -2.603 -0.317 -0.889 0.830 -0.817 -0.684 RESID 56 (Q): 3.806 -0.154 -0.267 0.382 0.307 0.373 RESID 57 (Y): 3.382 -0.090 -1.438 2.575 -1.163 0.020 RESID 58 (V): -2.459 0.231 -0.040 -0.508 1.280 0.582 RESID 59 (N): -0.899 0.289 0.019 -0.381 2.092 -0.186 RESID 60 (E): 4.727 0.150 0.328 -0.760 0.635 -0.100 RESID 61 (R): -0.767 -0.038 0.795 0.856 -0.348 0.320 RESID 62 (N): 0.944 -0.032 -1.647 0.256 0.834 -0.155 RESID 63 (A): -2.884 -0.673 -0.484 0.338 -0.239 -0.436 RESID 64 (R): -2.570 -0.247 1.248 2.177 -0.564 0.104 RESID 65 (A): 2.402 -0.148 1.063 0.457 -0.438 0.261 RESID 66 (A): 3.554 -1.631 -0.166 -0.177 0.275 0.171 RESID 67 (V): -1.913 -0.320 0.154 -0.343 0.295 -0.696 RESID 68 (A): -1.899 -0.157 2.549 0.802 -0.562 -0.010 RESID 69 (G): -1.359 ----- 0.708 1.055 ----- 0.824 RESID 70 (E): -1.735 0.263 1.347 -0.696 -0.577 0.060 RESID 71 (D): -3.069 -0.071 1.630 1.496 1.097 0.457 RESID 72 (G): 0.557 ----- -0.577 0.601 ----- 0.119 RESID 73 (R): 3.263 -0.248 0.421 1.590 0.100 0.081 RESID 74 (M): 4.499 0.143 0.892 0.439 -1.224 0.401 RESID 75 (I): 1.664 -0.036 -0.360 -0.804 -0.884 -0.166 RESID 76 (A): 1.941 0.040 -0.488 -0.381 -0.094 0.488 RESID 77 (G): -1.095 ----- 0.319 0.897 ----- 0.109 RESID 78 (Q): -1.304 0.075 -0.788 -0.170 0.516 -0.414 RESID 79 (V): -3.656 -0.463 0.016 -0.973 -0.153 0.031 RESID 80 (L): 2.019 -0.446 0.152 2.653 -1.064 0.527 RESID 81 (D): 1.848 -0.062 0.030 -0.918 0.108 -0.477 RESID 82 (I): -0.949 0.507 0.125 -0.800 -0.337 -0.161 RESID 83 (N): -4.982 -0.133 1.135 1.694 2.096 -0.296 RESID 84 (L): 3.939 0.189 2.076 0.349 -1.229 0.472 RESID 85 (A): 3.021 -0.257 1.129 2.169 -0.828 0.962 RESID 86 (A): -1.222 -0.003 -0.339 -0.238 -0.122 0.583 RESID 87 (E): -0.530 0.149 -2.866 -0.236 -0.298 -0.022 RESID 88 (P): ----- -0.233 0.144 0.295 1.763 ----- RESID 89 (K): 1.274 0.212 0.829 -2.099 1.669 -0.324 RESID 90 (V): 6.829 -0.190 -0.331 -0.071 -1.540 0.112 RESID 91 (N): 1.937 0.056 -0.646 -1.292 -0.080 -0.200 RESID 92 (R): 0.890 -0.083 -0.148 -0.387 0.282 0.208 RESID 93 (G): 2.477 ----- -0.426 -0.366 ----- 1.064 RESID 94 (K): 1.123 -0.095 1.206 -0.588 -0.592 -0.442 RESID 95 (A): 3.691 -0.463 0.945 1.041 -1.551 0.795 RESID 96 (G): 2.168 ----- -0.471 -0.452 ----- 0.086 RESID 97 (V): 0.072 -0.190 1.080 0.715 -0.012 0.441 RESID 98 (K): -0.087 -0.183 0.309 0.156 -0.405 0.001 RESID 99 (R): 3.674 -0.077 -0.685 0.416 0.097 0.826 RESID 100 (S): -0.044 0.120 -0.216 -1.295 0.841 -0.047 RESID 101 (A): 3.475 0.178 0.415 -0.768 1.511 0.311 RESID 102 (A): 2.036 -0.404 0.180 0.899 -0.474 0.077 RESID 103 (E): -0.308 -0.002 -0.426 -1.224 1.080 -0.829 RESID 104 (M): 3.571 -0.051 0.767 0.551 -0.329 0.079 RESID 105 (Y): 3.744 -0.098 -0.548 -0.302 -1.221 0.366 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 100 Average Difference: -0.720 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 112 Average Difference: 0.086 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 103 Average Difference: -0.335 +/- 1.395 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 103 Average Difference: -0.336 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 94 Average Difference: 0.296 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 100 Average Difference: -0.045 +/- 0.459 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.456 0.097 RESID 3 (S): C 173.408 173.408 175.485 -2.077 RESID 3 (S): CA 58.273 58.273 57.145 1.128 RESID 3 (S): CB 63.940 63.940 64.037 -0.097 RESID 4 (N): N 120.235 120.235 121.097 -0.862 RESID 4 (N): HA 5.217 5.217 4.996 0.221 RESID 4 (N): C 176.243 176.243 175.048 1.195 RESID 4 (N): CA 53.044 53.044 53.182 -0.139 RESID 4 (N): CB 38.732 38.732 38.725 0.007 RESID 4 (N): H 8.774 8.774 8.606 0.168 RESID 5 (V): N 122.554 122.554 121.781 0.773 RESID 5 (V): HA 3.769 3.769 4.226 -0.457 RESID 5 (V): C 177.223 177.223 175.142 2.081 RESID 5 (V): CA 65.811 65.811 62.672 3.139 RESID 5 (V): CB 30.874 30.874 32.664 -1.790 RESID 5 (V): H 8.315 8.315 7.349 0.966 RESID 6 (T): N 118.503 118.503 115.054 3.449 RESID 6 (T): HA 4.678 4.678 4.409 0.269 RESID 6 (T): C 174.350 174.350 173.314 1.036 RESID 6 (T): CA 60.560 60.560 61.352 -0.792 RESID 6 (T): CB 69.833 69.833 69.704 0.129 RESID 6 (T): H 9.394 9.394 8.475 0.919 RESID 7 (N): N 120.872 120.872 119.663 1.209 RESID 7 (N): HA 4.556 4.556 4.654 -0.098 RESID 7 (N): C 176.866 176.866 173.804 3.062 RESID 7 (N): CA 51.897 51.897 52.385 -0.488 RESID 7 (N): CB 38.082 38.082 38.529 -0.447 RESID 7 (N): H 7.976 7.976 8.178 -0.202 RESID 8 (K): N 121.728 121.728 123.347 -1.619 RESID 8 (K): HA 4.256 4.256 4.624 -0.368 RESID 8 (K): C 180.142 180.142 175.475 4.667 RESID 8 (K): CA 58.200 58.200 55.358 2.842 RESID 8 (K): CB 32.292 32.292 35.901 -3.609 RESID 8 (K): H 8.572 8.572 8.206 0.366 RESID 9 (T): N 110.858 110.858 111.947 -1.089 RESID 9 (T): HA 4.463 4.463 4.497 -0.034 RESID 9 (T): C 174.485 174.485 174.056 0.429 RESID 9 (T): CA 61.246 61.246 61.424 -0.178 RESID 9 (T): CB 69.039 69.039 68.955 0.084 RESID 9 (T): H 8.691 8.691 8.552 0.139 RESID 10 (D): N 121.014 121.014 124.937 -3.923 RESID 10 (D): HA 4.825 4.825 4.823 0.002 RESID 10 (D): C 173.946 173.946 176.205 -2.259 RESID 10 (D): CA 52.564 52.564 53.768 -1.204 RESID 10 (D): CB 39.601 39.601 41.284 -1.683 RESID 10 (D): H 7.907 7.907 7.628 0.279 RESID 11 (P): HA 4.155 4.155 4.379 -0.224 RESID 11 (P): C 178.421 178.421 176.385 2.036 RESID 11 (P): CA 66.241 66.241 64.590 1.651 RESID 11 (P): CB 32.198 32.198 32.032 0.166 RESID 12 (R): N 116.361 116.361 116.745 -0.384 RESID 12 (R): HA 4.092 4.092 4.495 -0.403 RESID 12 (R): C 180.446 180.446 177.049 3.397 RESID 12 (R): CA 59.535 59.535 57.702 1.833 RESID 12 (R): CB 29.250 29.250 31.227 -1.977 RESID 12 (R): H 7.940 7.940 8.177 -0.237 RESID 13 (S): N 119.379 119.379 116.041 3.338 RESID 13 (S): HA 4.052 4.052 4.339 -0.287 RESID 13 (S): C 178.762 178.762 176.076 2.686 RESID 13 (S): CA 61.529 61.529 61.331 0.198 RESID 13 (S): CB 61.778 61.778 63.230 -1.452 RESID 13 (S): H 8.143 8.143 8.364 -0.221 RESID 14 (M): N 120.327 120.327 115.042 5.285 RESID 14 (M): HA 4.097 4.097 4.554 -0.457 RESID 14 (M): C 178.576 178.576 174.844 3.732 RESID 14 (M): CA 58.293 58.293 57.220 1.073 RESID 14 (M): CB 31.813 31.813 33.165 -1.352 RESID 14 (M): H 8.238 8.238 7.526 0.712 RESID 15 (N): N 115.378 115.378 116.186 -0.808 RESID 15 (N): HA 4.625 4.625 4.888 -0.263 RESID 15 (N): C 172.556 172.556 176.248 -3.692 RESID 15 (N): CA 54.029 54.029 54.531 -0.502 RESID 15 (N): CB 38.650 38.650 40.394 -1.744 RESID 15 (N): H 7.968 7.968 7.474 0.494 RESID 16 (S): N 106.215 106.215 115.191 -8.976 RESID 16 (S): HA 4.495 4.495 4.648 -0.153 RESID 16 (S): C 172.121 172.121 173.269 -1.148 RESID 16 (S): CA 56.785 56.785 59.163 -2.378 RESID 16 (S): CB 63.428 63.428 63.374 0.054 RESID 16 (S): H 7.253 7.253 7.889 -0.636 RESID 17 (R): N 123.348 123.348 121.185 2.163 RESID 17 (R): HA 5.592 5.592 5.108 0.484 RESID 17 (R): C 174.491 174.491 174.911 -0.420 RESID 17 (R): CA 54.379 54.379 54.653 -0.274 RESID 17 (R): CB 32.909 32.909 33.898 -0.989 RESID 17 (R): H 7.405 7.405 7.679 -0.274 RESID 18 (V): N 122.328 122.328 122.104 0.224 RESID 18 (V): HA 4.709 4.709 4.477 0.232 RESID 18 (V): C 174.863 174.863 173.960 0.903 RESID 18 (V): CA 60.657 60.657 61.339 -0.682 RESID 18 (V): CB 34.302 34.302 35.656 -1.354 RESID 18 (V): H 9.260 9.260 8.939 0.321 RESID 19 (F): N 126.010 126.010 128.426 -2.416 RESID 19 (F): HA 4.466 4.466 4.293 0.173 RESID 19 (F): C 171.967 171.967 173.445 -1.478 RESID 19 (F): CA 57.109 57.109 55.136 1.973 RESID 19 (F): CB 41.023 41.023 41.478 -0.455 RESID 19 (F): H 9.159 9.159 9.213 -0.054 RESID 20 (I): N 126.422 126.422 127.663 -1.241 RESID 20 (I): HA 3.861 3.861 4.084 -0.223 RESID 20 (I): C 173.050 173.050 174.427 -1.377 RESID 20 (I): CA 59.348 59.348 59.893 -0.545 RESID 20 (I): CB 39.200 39.200 38.087 1.113 RESID 20 (I): H 7.716 7.716 8.392 -0.676 RESID 21 (G): N 113.182 113.182 111.543 1.639 RESID 21 (G): C 173.769 173.769 173.980 -0.211 RESID 21 (G): CA 43.860 43.860 43.400 0.460 RESID 21 (G): H 8.550 8.550 7.890 0.660 RESID 22 (N): N 116.072 116.072 115.789 0.283 RESID 22 (N): HA 4.347 4.347 4.339 0.008 RESID 22 (N): C 174.205 174.205 173.880 0.325 RESID 22 (N): CA 53.433 53.433 53.676 -0.243 RESID 22 (N): CB 38.826 38.826 37.705 1.121 RESID 22 (N): H 7.291 7.291 8.522 -1.231 RESID 23 (L): N 118.873 118.873 118.987 -0.114 RESID 23 (L): HA 3.928 3.928 4.670 -0.742 RESID 23 (L): C 176.551 176.551 176.252 0.299 RESID 23 (L): CA 52.665 52.665 53.446 -0.781 RESID 23 (L): CB 44.349 44.349 44.254 0.095 RESID 23 (L): H 7.279 7.279 7.987 -0.708 RESID 24 (N): N 124.260 124.260 122.616 1.644 RESID 24 (N): HA 4.759 4.759 4.476 0.283 RESID 24 (N): C 175.831 175.831 175.613 0.218 RESID 24 (N): CA 51.640 51.640 55.362 -3.722 RESID 24 (N): CB 35.555 35.555 38.716 -3.161 RESID 24 (N): H 9.075 9.075 8.776 0.299 RESID 25 (T): N 118.101 118.101 106.625 11.476 RESID 25 (T): HA 4.377 4.377 4.131 0.246 RESID 25 (T): C 175.286 175.286 174.691 0.595 RESID 25 (T): CA 63.324 63.324 63.851 -0.527 RESID 25 (T): CB 67.439 67.439 67.749 -0.310 RESID 25 (T): H 8.226 8.226 7.921 0.305 RESID 26 (L): N 121.285 121.285 119.325 1.960 RESID 26 (L): HA 4.311 4.311 4.365 -0.054 RESID 26 (L): C 178.244 178.244 177.484 0.760 RESID 26 (L): CA 57.314 57.314 57.036 0.278 RESID 26 (L): CB 41.328 41.328 42.130 -0.802 RESID 26 (L): H 7.670 7.670 7.999 -0.329 RESID 27 (V): N 114.562 114.562 115.725 -1.163 RESID 27 (V): HA 4.047 4.047 4.142 -0.095 RESID 27 (V): C 175.200 175.200 175.423 -0.223 RESID 27 (V): CA 63.031 63.031 62.597 0.434 RESID 27 (V): CB 35.182 35.182 33.116 2.066 RESID 27 (V): H 6.790 6.790 7.520 -0.730 RESID 28 (V): N 121.996 121.996 121.798 0.198 RESID 28 (V): HA 3.859 3.859 4.227 -0.368 RESID 28 (V): C 174.352 174.352 174.411 -0.059 RESID 28 (V): CA 63.192 63.192 61.282 1.910 RESID 28 (V): CB 31.941 31.941 33.364 -1.423 RESID 28 (V): H 8.276 8.276 7.666 0.610 RESID 29 (K): N 124.228 124.228 126.156 -1.928 RESID 29 (K): HA 4.602 4.602 4.764 -0.162 RESID 29 (K): C 177.959 177.959 177.140 0.819 RESID 29 (K): CA 53.646 53.646 53.256 0.390 RESID 29 (K): CB 34.395 34.395 35.617 -1.222 RESID 29 (K): H 8.925 8.925 8.054 0.871 RESID 30 (K): N 123.350 123.350 120.347 3.003 RESID 30 (K): HA 3.654 3.654 4.145 -0.491 RESID 30 (K): C 177.639 177.639 177.209 0.430 RESID 30 (K): CA 61.400 61.400 58.552 2.848 RESID 30 (K): CB 32.649 32.649 31.796 0.853 RESID 30 (K): H 8.993 8.993 8.672 0.321 RESID 31 (S): N 111.465 111.465 113.747 -2.282 RESID 31 (S): HA 4.167 4.167 4.678 -0.511 RESID 31 (S): C 177.617 177.617 174.196 3.421 RESID 31 (S): CA 61.389 61.389 58.538 2.851 RESID 31 (S): CB 61.533 61.533 63.522 -1.989 RESID 31 (S): H 8.669 8.669 8.104 0.565 RESID 32 (D): N 122.187 122.187 121.808 0.379 RESID 32 (D): HA 4.520 4.520 4.809 -0.289 RESID 32 (D): C 178.194 178.194 178.293 -0.099 RESID 32 (D): CA 57.188 57.188 55.908 1.280 RESID 32 (D): CB 41.847 41.847 42.475 -0.628 RESID 32 (D): H 7.141 7.141 7.985 -0.844 RESID 33 (V): N 120.138 120.138 120.211 -0.073 RESID 33 (V): HA 3.461 3.461 3.932 -0.471 RESID 33 (V): C 178.624 178.624 176.584 2.040 RESID 33 (V): CA 67.374 67.374 66.861 0.513 RESID 33 (V): CB 31.285 31.285 31.695 -0.409 RESID 33 (V): H 7.956 7.956 8.243 -0.287 RESID 34 (E): N 118.717 118.717 116.165 2.552 RESID 34 (E): HA 3.754 3.754 4.217 -0.463 RESID 34 (E): C 178.701 178.701 175.838 2.863 RESID 34 (E): CA 60.505 60.505 57.481 3.024 RESID 34 (E): CB 29.344 29.344 28.715 0.629 RESID 34 (E): H 8.637 8.637 8.710 -0.073 RESID 35 (A): N 121.541 121.541 120.028 1.513 RESID 35 (A): HA 4.149 4.149 4.568 -0.419 RESID 35 (A): C 180.483 180.483 177.338 3.145 RESID 35 (A): CA 55.516 55.516 52.689 2.827 RESID 35 (A): CB 18.048 18.048 20.258 -2.210 RESID 35 (A): H 7.823 7.823 7.913 -0.090 RESID 36 (I): N 117.449 117.449 117.255 0.194 RESID 36 (I): HA 3.663 3.663 4.050 -0.387 RESID 36 (I): C 178.665 178.665 176.001 2.664 RESID 36 (I): CA 64.811 64.811 62.906 1.905 RESID 36 (I): CB 39.790 39.790 39.544 0.246 RESID 36 (I): H 7.773 7.773 7.525 0.248 RESID 37 (F): N 113.524 113.524 117.109 -3.585 RESID 37 (F): HA 4.358 4.358 5.004 -0.646 RESID 37 (F): C 179.593 179.593 177.470 2.123 RESID 37 (F): CA 62.680 62.680 59.463 3.217 RESID 37 (F): CB 37.210 37.210 40.504 -3.294 RESID 37 (F): H 8.566 8.566 8.347 0.219 RESID 38 (S): N 122.025 122.025 114.913 7.112 RESID 38 (S): HA 4.821 4.821 4.684 0.137 RESID 38 (S): C 175.439 175.439 175.476 -0.037 RESID 38 (S): CA 61.519 61.519 60.233 1.286 RESID 38 (S): CB 62.765 62.765 63.525 -0.760 RESID 38 (S): H 8.834 8.834 8.554 0.280 RESID 39 (K): N 119.387 119.387 118.858 0.529 RESID 39 (K): HA 3.961 3.961 4.085 -0.124 RESID 39 (K): C 177.064 177.064 176.175 0.889 RESID 39 (K): CA 58.279 58.279 57.269 1.010 RESID 39 (K): CB 31.586 31.586 31.405 0.181 RESID 39 (K): H 7.054 7.054 7.947 -0.893 RESID 40 (Y): N 114.433 114.433 118.692 -4.259 RESID 40 (Y): HA 4.277 4.277 4.592 -0.315 RESID 40 (Y): C 174.842 174.842 174.896 -0.054 RESID 40 (Y): CA 58.850 58.850 57.987 0.863 RESID 40 (Y): CB 38.427 38.427 39.991 -1.564 RESID 40 (Y): H 6.956 6.956 7.458 -0.502 RESID 41 (G): N 106.514 106.514 103.864 2.650 RESID 41 (G): C 170.573 170.573 171.827 -1.254 RESID 41 (G): CA 44.556 44.556 44.841 -0.285 RESID 41 (G): H 7.428 7.428 7.289 0.139 RESID 42 (K): N 117.788 117.788 121.813 -4.025 RESID 42 (K): HA 4.197 4.197 4.342 -0.145 RESID 42 (K): C 176.536 176.536 176.039 0.497 RESID 42 (K): CA 57.136 57.136 56.736 0.400 RESID 42 (K): CB 32.967 32.967 32.720 0.247 RESID 42 (K): H 8.034 8.034 8.484 -0.450 RESID 43 (I): N 127.104 127.104 127.310 -0.206 RESID 43 (I): HA 4.024 4.024 4.485 -0.461 RESID 43 (I): C 176.993 176.993 176.479 0.514 RESID 43 (I): CA 61.380 61.380 61.765 -0.385 RESID 43 (I): CB 38.913 38.913 38.736 0.177 RESID 43 (I): H 8.711 8.711 8.632 0.079 RESID 44 (V): N 121.993 121.993 120.199 1.794 RESID 44 (V): HA 4.364 4.364 4.511 -0.147 RESID 44 (V): C 176.853 176.853 175.298 1.555 RESID 44 (V): CA 61.858 61.858 60.834 1.024 RESID 44 (V): CB 32.552 32.552 33.326 -0.774 RESID 44 (V): H 8.711 8.711 8.737 -0.026 RESID 45 (G): N 109.507 109.507 107.179 2.328 RESID 45 (G): C 171.266 171.266 171.712 -0.446 RESID 45 (G): CA 45.009 45.009 45.595 -0.586 RESID 45 (G): H 7.530 7.530 7.459 0.071 RESID 46 (C): N 124.546 124.546 121.264 3.282 RESID 46 (C): HA 5.031 5.031 5.389 -0.358 RESID 46 (C): C 172.073 172.073 172.291 -0.218 RESID 46 (C): CA 57.963 57.963 57.291 0.672 RESID 46 (C): CB 28.342 28.342 30.648 -2.307 RESID 46 (C): H 8.982 8.982 9.192 -0.210 RESID 47 (S): N 122.933 122.933 119.401 3.532 RESID 47 (S): HA 4.908 4.908 4.836 0.072 RESID 47 (S): C 171.849 171.849 172.074 -0.225 RESID 47 (S): CA 56.585 56.585 57.234 -0.650 RESID 47 (S): CB 65.733 65.733 65.400 0.333 RESID 47 (S): H 8.569 8.569 8.971 -0.402 RESID 48 (V): N 121.588 121.588 122.883 -1.295 RESID 48 (V): HA 4.138 4.138 4.294 -0.156 RESID 48 (V): C 173.991 173.991 174.225 -0.234 RESID 48 (V): CA 62.310 62.310 61.326 0.984 RESID 48 (V): CB 33.924 33.924 34.690 -0.766 RESID 48 (V): H 8.565 8.565 8.247 0.318 RESID 49 (H): N 130.308 130.308 123.650 6.658 RESID 49 (H): HA 4.432 4.432 4.739 -0.307 RESID 49 (H): C 173.950 173.950 173.765 0.185 RESID 49 (H): CA 54.651 54.651 54.218 0.433 RESID 49 (H): CB 31.553 31.553 32.453 -0.900 RESID 49 (H): H 8.441 8.441 8.841 -0.400 RESID 50 (K): N 121.937 121.937 120.091 1.846 RESID 50 (K): HA 4.460 4.460 4.153 0.307 RESID 50 (K): C 175.528 175.528 177.371 -1.843 RESID 50 (K): CA 56.289 56.289 55.872 0.417 RESID 50 (K): CB 30.478 30.478 31.831 -1.353 RESID 50 (K): H 7.926 7.926 8.223 -0.297 RESID 51 (G): N 114.868 114.868 111.441 3.427 RESID 51 (G): C 174.253 174.253 172.919 1.334 RESID 51 (G): CA 45.520 45.520 45.966 -0.446 RESID 51 (G): H 8.644 8.644 8.774 -0.130 RESID 52 (F): N 112.790 112.790 115.547 -2.757 RESID 52 (F): HA 5.248 5.248 5.662 -0.414 RESID 52 (F): C 171.606 171.606 172.932 -1.326 RESID 52 (F): CA 55.230 55.230 54.301 0.929 RESID 52 (F): CB 41.045 41.045 41.565 -0.520 RESID 52 (F): H 7.005 7.005 7.177 -0.172 RESID 53 (A): N 119.858 119.858 119.354 0.504 RESID 53 (A): HA 4.835 4.835 4.914 -0.079 RESID 53 (A): C 173.030 173.030 174.597 -1.567 RESID 53 (A): CA 50.346 50.346 51.112 -0.766 RESID 53 (A): CB 24.733 24.733 22.481 2.252 RESID 53 (A): H 8.724 8.724 8.471 0.253 RESID 54 (F): N 112.158 112.158 116.284 -4.126 RESID 54 (F): HA 5.580 5.580 5.699 -0.119 RESID 54 (F): C 175.765 175.765 174.161 1.604 RESID 54 (F): CA 56.604 56.604 57.133 -0.529 RESID 54 (F): CB 44.294 44.294 44.475 -0.181 RESID 54 (F): H 8.764 8.764 9.118 -0.354 RESID 55 (V): N 118.628 118.628 120.529 -1.901 RESID 55 (V): HA 4.212 4.212 4.611 -0.399 RESID 55 (V): C 172.807 172.807 173.777 -0.970 RESID 55 (V): CA 61.877 61.877 60.809 1.068 RESID 55 (V): CB 34.953 34.953 36.029 -1.076 RESID 55 (V): H 8.310 8.310 8.868 -0.558 RESID 56 (Q): N 128.402 128.402 122.795 5.607 RESID 56 (Q): HA 4.565 4.565 4.920 -0.355 RESID 56 (Q): C 173.894 173.894 174.143 -0.249 RESID 56 (Q): CA 54.213 54.213 53.952 0.261 RESID 56 (Q): CB 32.106 32.106 32.270 -0.164 RESID 56 (Q): H 9.253 9.253 8.695 0.558 RESID 57 (Y): N 127.617 127.617 123.913 3.704 RESID 57 (Y): HA 5.281 5.281 5.417 -0.136 RESID 57 (Y): C 175.610 175.610 176.845 -1.235 RESID 57 (Y): CA 58.691 58.691 56.400 2.291 RESID 57 (Y): CB 40.069 40.069 40.948 -0.879 RESID 57 (Y): H 8.919 8.919 9.018 -0.099 RESID 58 (V): N 116.705 116.705 119.432 -2.727 RESID 58 (V): HA 4.113 4.113 3.823 0.290 RESID 58 (V): C 175.860 175.860 175.094 0.766 RESID 58 (V): CA 64.029 64.029 64.491 -0.462 RESID 58 (V): CB 33.049 33.049 32.201 0.848 RESID 58 (V): H 9.458 9.458 8.793 0.665 RESID 59 (N): N 112.563 112.563 111.221 1.342 RESID 59 (N): HA 5.150 5.150 4.889 0.261 RESID 59 (N): C 174.483 174.483 175.468 -0.985 RESID 59 (N): CA 51.952 51.952 51.845 0.107 RESID 59 (N): CB 42.177 42.177 40.549 1.628 RESID 59 (N): H 7.230 7.230 7.428 -0.198 RESID 60 (E): N 124.320 124.320 120.698 3.622 RESID 60 (E): HA 4.315 4.315 4.129 0.186 RESID 60 (E): C 178.202 178.202 177.741 0.461 RESID 60 (E): CA 58.781 58.781 59.414 -0.633 RESID 60 (E): CB 30.378 30.378 29.865 0.513 RESID 60 (E): H 8.807 8.807 8.911 -0.104 RESID 61 (R): N 118.347 118.347 118.991 -0.644 RESID 61 (R): HA 3.990 3.990 4.039 -0.049 RESID 61 (R): C 179.341 179.341 178.552 0.789 RESID 61 (R): CA 59.467 59.467 58.539 0.928 RESID 61 (R): CB 29.401 29.401 29.758 -0.357 RESID 61 (R): H 8.620 8.620 8.277 0.343 RESID 62 (N): N 118.085 118.085 117.258 0.827 RESID 62 (N): HA 4.277 4.277 4.324 -0.047 RESID 62 (N): C 174.852 174.852 176.517 -1.665 RESID 62 (N): CA 56.465 56.465 56.239 0.226 RESID 62 (N): CB 39.007 39.007 38.176 0.831 RESID 62 (N): H 7.781 7.781 7.999 -0.218 RESID 63 (A): N 119.580 119.580 122.984 -3.404 RESID 63 (A): HA 3.748 3.748 4.427 -0.679 RESID 63 (A): C 178.862 178.862 179.330 -0.468 RESID 63 (A): CA 54.961 54.961 54.750 0.211 RESID 63 (A): CB 18.541 18.541 18.747 -0.205 RESID 63 (A): H 6.775 6.775 7.260 -0.485 RESID 64 (R): N 114.991 114.991 118.421 -3.430 RESID 64 (R): HA 3.840 3.840 4.136 -0.296 RESID 64 (R): C 179.776 179.776 178.638 1.138 RESID 64 (R): CA 60.182 60.182 58.102 2.080 RESID 64 (R): CB 29.247 29.247 29.702 -0.455 RESID 64 (R): H 8.737 8.737 8.526 0.211 RESID 65 (A): N 123.698 123.698 121.355 2.343 RESID 65 (A): HA 4.127 4.127 4.271 -0.144 RESID 65 (A): C 179.561 179.561 178.592 0.969 RESID 65 (A): CA 54.948 54.948 54.561 0.387 RESID 65 (A): CB 17.891 17.891 18.323 -0.432 RESID 65 (A): H 7.820 7.820 7.567 0.253 RESID 66 (A): N 123.811 123.811 120.073 3.738 RESID 66 (A): HA 2.067 2.067 3.688 -1.621 RESID 66 (A): C 179.260 179.260 179.239 0.021 RESID 66 (A): CA 54.309 54.309 54.406 -0.097 RESID 66 (A): CB 19.308 19.308 19.108 0.200 RESID 66 (A): H 7.538 7.538 7.407 0.131 RESID 67 (V): N 116.571 116.571 118.556 -1.985 RESID 67 (V): HA 3.355 3.355 3.682 -0.327 RESID 67 (V): C 177.744 177.744 177.561 0.183 RESID 67 (V): CA 66.530 66.530 66.870 -0.340 RESID 67 (V): CB 31.967 31.967 31.670 0.297 RESID 67 (V): H 7.612 7.612 8.363 -0.751 RESID 68 (A): N 118.239 118.239 120.070 -1.831 RESID 68 (A): HA 4.121 4.121 4.303 -0.182 RESID 68 (A): C 180.749 180.749 178.186 2.563 RESID 68 (A): CA 54.352 54.352 53.490 0.862 RESID 68 (A): CB 18.097 18.097 18.690 -0.593 RESID 68 (A): H 7.549 7.549 7.543 0.006 RESID 69 (G): N 103.748 103.748 105.273 -1.525 RESID 69 (G): C 175.627 175.627 174.945 0.682 RESID 69 (G): CA 46.086 46.086 45.071 1.016 RESID 69 (G): H 8.135 8.135 7.310 0.825 RESID 70 (E): N 114.571 114.571 116.645 -2.074 RESID 70 (E): HA 4.632 4.632 4.351 0.281 RESID 70 (E): C 176.392 176.392 174.957 1.435 RESID 70 (E): CA 55.198 55.198 55.795 -0.597 RESID 70 (E): CB 31.372 31.372 31.880 -0.508 RESID 70 (E): H 7.653 7.653 7.610 0.043 RESID 71 (D): N 118.127 118.127 121.307 -3.180 RESID 71 (D): HA 4.285 4.285 4.303 -0.018 RESID 71 (D): C 178.699 178.699 177.128 1.571 RESID 71 (D): CA 57.542 57.542 56.224 1.317 RESID 71 (D): CB 41.370 41.370 40.101 1.269 RESID 71 (D): H 8.026 8.026 7.562 0.464 RESID 72 (G): N 114.353 114.353 114.327 0.026 RESID 72 (G): C 173.792 173.792 175.171 -1.379 RESID 72 (G): CA 45.759 45.759 45.762 -0.003 RESID 72 (G): H 8.292 8.292 8.140 0.152 RESID 73 (R): N 121.996 121.996 119.482 2.514 RESID 73 (R): HA 4.186 4.186 4.174 0.012 RESID 73 (R): C 175.188 175.188 176.440 -1.252 RESID 73 (R): CA 56.476 56.476 56.306 0.170 RESID 73 (R): CB 31.319 31.319 30.462 0.858 RESID 73 (R): H 7.981 7.981 7.763 0.218 RESID 74 (M): N 125.120 125.120 118.127 6.993 RESID 74 (M): HA 4.795 4.795 4.214 0.581 RESID 74 (M): C 175.727 175.727 174.111 1.616 RESID 74 (M): CA 55.054 55.054 56.380 -1.326 RESID 74 (M): CB 33.076 33.076 32.403 0.673 RESID 74 (M): H 8.710 8.710 7.926 0.784 RESID 75 (I): N 127.530 127.530 125.632 1.898 RESID 75 (I): HA 4.387 4.387 4.453 -0.066 RESID 75 (I): C 175.277 175.277 175.865 -0.588 RESID 75 (I): CA 59.731 59.731 60.758 -1.027 RESID 75 (I): CB 40.407 40.407 41.548 -1.141 RESID 75 (I): H 8.583 8.583 8.686 -0.103 RESID 76 (A): N 132.166 132.166 129.583 2.583 RESID 76 (A): HA 4.032 4.032 3.988 0.044 RESID 76 (A): C 177.206 177.206 177.730 -0.524 RESID 76 (A): CA 52.872 52.872 53.331 -0.459 RESID 76 (A): CB 17.248 17.248 17.437 -0.189 RESID 76 (A): H 9.540 9.540 9.014 0.526 RESID 77 (G): N 101.685 101.685 102.794 -1.109 RESID 77 (G): C 174.206 174.206 173.883 0.323 RESID 77 (G): CA 45.767 45.767 44.846 0.921 RESID 77 (G): H 8.446 8.446 8.311 0.135 RESID 78 (Q): N 118.947 118.947 120.020 -1.073 RESID 78 (Q): HA 4.731 4.731 4.656 0.075 RESID 78 (Q): C 174.047 174.047 174.966 -0.919 RESID 78 (Q): CA 54.261 54.261 54.184 0.077 RESID 78 (Q): CB 32.104 32.104 31.673 0.431 RESID 78 (Q): H 7.708 7.708 8.139 -0.431 RESID 79 (V): N 123.383 123.383 126.438 -3.055 RESID 79 (V): HA 4.014 4.014 3.919 0.095 RESID 79 (V): C 176.348 176.348 175.385 0.963 RESID 79 (V): CA 62.668 62.668 63.248 -0.580 RESID 79 (V): CB 32.129 32.129 32.264 -0.135 RESID 79 (V): H 8.570 8.570 8.549 0.021 RESID 80 (L): N 128.544 128.544 126.140 2.404 RESID 80 (L): HA 4.308 4.308 4.633 -0.325 RESID 80 (L): C 176.522 176.522 176.193 0.329 RESID 80 (L): CA 55.901 55.901 53.642 2.259 RESID 80 (L): CB 42.899 42.899 43.791 -0.892 RESID 80 (L): H 9.002 9.002 8.229 0.773 RESID 81 (D): N 124.135 124.135 122.362 1.773 RESID 81 (D): HA 5.221 5.221 5.208 0.013 RESID 81 (D): C 174.660 174.660 174.735 -0.075 RESID 81 (D): CA 52.987 52.987 53.857 -0.870 RESID 81 (D): CB 42.767 42.767 42.342 0.425 RESID 81 (D): H 7.718 7.718 8.356 -0.638 RESID 82 (I): N 123.344 123.344 123.340 0.004 RESID 82 (I): HA 5.397 5.397 4.688 0.709 RESID 82 (I): C 174.521 174.521 174.715 -0.194 RESID 82 (I): CA 59.134 59.134 60.115 -0.981 RESID 82 (I): CB 40.967 40.967 40.265 0.702 RESID 82 (I): H 9.071 9.071 8.842 0.229 RESID 83 (N): N 116.447 116.447 122.834 -6.387 RESID 83 (N): HA 4.842 4.842 4.982 -0.140 RESID 83 (N): C 174.566 174.566 173.754 0.812 RESID 83 (N): CA 53.128 53.128 52.132 0.996 RESID 83 (N): CB 43.074 43.074 42.515 0.559 RESID 83 (N): H 8.494 8.494 8.813 -0.319 RESID 84 (L): N 123.786 123.786 122.880 0.906 RESID 84 (L): HA 4.720 4.720 4.354 0.366 RESID 84 (L): C 180.969 180.969 178.149 2.820 RESID 84 (L): CA 56.357 56.357 56.329 0.028 RESID 84 (L): CB 41.319 41.319 43.319 -2.000 RESID 84 (L): H 9.414 9.414 8.814 0.600 RESID 85 (A): N 127.577 127.577 129.484 -1.907 RESID 85 (A): HA 4.048 4.048 4.352 -0.304 RESID 85 (A): C 177.932 177.932 176.697 1.235 RESID 85 (A): CA 56.349 56.349 54.220 2.129 RESID 85 (A): CB 17.987 17.987 19.010 -1.023 RESID 85 (A): H 9.279 9.279 8.294 0.985 RESID 86 (A): N 116.071 116.071 116.651 -0.580 RESID 86 (A): HA 4.411 4.411 4.413 -0.002 RESID 86 (A): C 176.153 176.153 176.592 -0.439 RESID 86 (A): CA 51.729 51.729 52.027 -0.298 RESID 86 (A): CB 19.310 19.310 19.895 -0.586 RESID 86 (A): H 8.687 8.687 8.002 0.685 RESID 87 (E): N 118.959 118.959 119.226 -0.267 RESID 87 (E): HA 4.736 4.736 4.735 0.001 RESID 87 (E): C 171.677 171.677 173.900 -2.223 RESID 87 (E): CA 53.172 53.172 53.328 -0.156 RESID 87 (E): CB 29.973 29.973 30.227 -0.254 RESID 87 (E): H 7.901 7.901 7.797 0.104 RESID 88 (P): HA 4.343 4.343 4.498 -0.155 RESID 88 (P): C 177.303 177.303 175.894 1.409 RESID 88 (P): CA 62.918 62.918 63.077 -0.159 RESID 88 (P): CB 31.898 31.898 32.656 -0.758 RESID 89 (K): N 121.298 121.298 122.541 -1.243 RESID 89 (K): HA 4.227 4.227 4.403 -0.176 RESID 89 (K): C 177.690 177.690 175.902 1.788 RESID 89 (K): CA 56.802 56.802 56.295 0.507 RESID 89 (K): CB 33.504 33.504 32.761 0.743 RESID 89 (K): H 7.973 7.973 8.565 -0.592 RESID 90 (V): N 120.788 120.788 115.121 5.667 RESID 90 (V): HA 3.929 3.929 4.367 -0.438 RESID 90 (V): C 176.170 176.170 175.659 0.511 RESID 90 (V): CA 63.217 63.217 61.558 1.659 RESID 90 (V): CB 32.346 32.346 32.614 -0.268 RESID 90 (V): H 8.216 8.216 8.252 -0.036 RESID 91 (N): N 119.438 119.438 118.974 0.464 RESID 91 (N): HA 4.659 4.659 4.587 0.072 RESID 91 (N): C 175.173 175.173 174.281 0.892 RESID 91 (N): CA 53.037 53.037 53.874 -0.837 RESID 91 (N): CB 38.167 38.167 38.581 -0.414 RESID 91 (N): H 8.451 8.451 8.296 0.155 RESID 92 (R): N 120.958 120.958 119.984 0.974 RESID 92 (R): HA 4.237 4.237 4.593 -0.356 RESID 92 (R): C 177.002 177.002 175.186 1.816 RESID 92 (R): CA 56.644 56.644 55.517 1.127 RESID 92 (R): CB 30.526 30.526 31.454 -0.928 RESID 92 (R): H 7.978 7.978 7.702 0.276 RESID 93 (G): N 110.275 110.275 111.437 -1.162 RESID 93 (G): C 174.246 174.246 173.577 0.669 RESID 93 (G): CA 45.384 45.384 45.215 0.169 RESID 93 (G): H 8.604 8.604 8.556 0.048 RESID 94 (K): N 120.750 120.750 119.197 1.553 RESID 94 (K): HA 4.297 4.297 4.746 -0.449 RESID 94 (K): C 176.525 176.525 175.838 0.687 RESID 94 (K): CA 56.044 56.044 56.210 -0.166 RESID 94 (K): CB 33.025 33.025 34.414 -1.389 RESID 94 (K): H 8.113 8.113 8.593 -0.480 RESID 95 (A): N 124.912 124.912 120.931 3.981 RESID 95 (A): HA 4.299 4.299 4.597 -0.298 RESID 95 (A): C 178.325 178.325 176.460 1.865 RESID 95 (A): CA 52.752 52.752 51.674 1.078 RESID 95 (A): CB 19.140 19.140 20.316 -1.176 RESID 95 (A): H 8.367 8.367 7.706 0.661 RESID 96 (G): N 108.328 108.328 106.098 2.230 RESID 96 (G): C 174.096 174.096 174.413 -0.317 RESID 96 (G): CA 45.241 45.241 46.102 -0.861 RESID 96 (G): H 8.390 8.390 8.216 0.174 RESID 97 (V): N 119.774 119.774 118.848 0.926 RESID 97 (V): HA 4.077 4.077 4.353 -0.276 RESID 97 (V): C 176.156 176.156 174.983 1.173 RESID 97 (V): CA 62.299 62.299 61.499 0.800 RESID 97 (V): CB 32.854 32.854 33.756 -0.902 RESID 97 (V): H 7.925 7.925 7.514 0.411 RESID 98 (K): N 126.024 126.024 126.677 -0.653 RESID 98 (K): HA 4.326 4.326 4.554 -0.228 RESID 98 (K): C 176.427 176.427 175.926 0.501 RESID 98 (K): CA 56.101 56.101 56.141 -0.040 RESID 98 (K): CB 33.061 33.061 32.194 0.867 RESID 98 (K): H 8.473 8.473 8.542 -0.069 RESID 99 (R): N 123.644 123.644 118.709 4.935 RESID 99 (R): HA 4.379 4.379 4.512 -0.133 RESID 99 (R): C 176.231 176.231 176.297 -0.066 RESID 99 (R): CA 55.932 55.932 55.223 0.709 RESID 99 (R): CB 31.267 31.267 31.928 -0.661 RESID 99 (R): H 8.464 8.464 7.620 0.844 RESID 100 (S): N 117.863 117.863 118.111 -0.248 RESID 100 (S): HA 4.449 4.449 4.332 0.117 RESID 100 (S): C 174.556 174.556 174.720 -0.164 RESID 100 (S): CA 57.985 57.985 59.362 -1.377 RESID 100 (S): CB 64.167 64.167 63.301 0.866 RESID 100 (S): H 8.516 8.516 8.555 -0.039 RESID 101 (A): N 126.048 126.048 121.167 4.881 RESID 101 (A): HA 4.257 4.257 4.047 0.210 RESID 101 (A): C 178.047 178.047 176.512 1.535 RESID 101 (A): CA 53.348 53.348 53.490 -0.142 RESID 101 (A): CB 18.945 18.945 18.044 0.901 RESID 101 (A): H 8.538 8.538 8.041 0.497 RESID 102 (A): N 121.566 121.566 119.514 2.052 RESID 102 (A): HA 4.225 4.225 4.615 -0.390 RESID 102 (A): C 178.254 178.254 178.094 0.160 RESID 102 (A): CA 53.045 53.045 52.149 0.896 RESID 102 (A): CB 19.043 19.043 19.498 -0.455 RESID 102 (A): H 8.212 8.212 8.133 0.079 RESID 103 (E): N 118.735 118.735 117.381 1.354 RESID 103 (E): HA 4.201 4.201 4.164 0.037 RESID 103 (E): C 176.516 176.516 176.542 -0.026 RESID 103 (E): CA 56.656 56.656 58.594 -1.938 RESID 103 (E): CB 30.227 30.227 29.021 1.206 RESID 103 (E): H 8.071 8.071 8.800 -0.729 RESID 104 (M): N 120.106 120.106 118.146 1.960 RESID 104 (M): HA 4.326 4.326 4.424 -0.098 RESID 104 (M): C 175.862 175.862 175.536 0.326 RESID 104 (M): CA 55.939 55.939 55.522 0.417 RESID 104 (M): CB 32.999 32.999 32.535 0.464 RESID 104 (M): H 8.073 8.073 7.646 0.427 RESID 105 (Y): N 120.285 120.285 116.715 3.570 RESID 105 (Y): HA 4.653 4.653 4.675 -0.022 RESID 105 (Y): C 175.319 175.319 176.473 -1.154 RESID 105 (Y): CA 57.595 57.595 57.947 -0.352 RESID 105 (Y): CB 38.939 38.939 39.486 -0.547 RESID 105 (Y): H 8.126 8.126 7.814 0.312 N HA C CA CB H RESID 4 (N): -0.862 0.221 1.195 -0.139 0.007 0.168 RESID 5 (V): 0.773 -0.457 2.081 3.139 -1.790 0.966 RESID 6 (T): 3.449 0.269 1.036 -0.792 0.129 0.919 RESID 7 (N): 1.209 -0.098 3.062 -0.488 -0.447 -0.202 RESID 8 (K): -1.619 -0.368 4.667 2.842 -3.609 0.366 RESID 9 (T): -1.089 -0.034 0.429 -0.178 0.084 0.139 RESID 10 (D): -3.923 0.002 -2.259 -1.204 -1.683 0.279 RESID 11 (P): ----- -0.224 2.036 1.651 0.166 ----- RESID 12 (R): -0.384 -0.403 3.397 1.833 -1.977 -0.237 RESID 13 (S): 3.338 -0.287 2.686 0.198 -1.452 -0.221 RESID 14 (M): 5.285 -0.457 3.732 1.073 -1.352 0.712 RESID 15 (N): -0.808 -0.263 -3.692 -0.502 -1.744 0.494 RESID 16 (S): -8.976 -0.153 -1.148 -2.378 0.054 -0.636 RESID 17 (R): 2.163 0.484 -0.420 -0.274 -0.989 -0.274 RESID 18 (V): 0.224 0.232 0.903 -0.682 -1.354 0.321 RESID 19 (F): -2.416 0.173 -1.478 1.973 -0.455 -0.054 RESID 20 (I): -1.241 -0.223 -1.377 -0.545 1.113 -0.676 RESID 21 (G): 1.639 ----- -0.211 0.460 ----- 0.660 RESID 22 (N): 0.283 0.008 0.325 -0.243 1.121 -1.231 RESID 23 (L): -0.114 -0.742 0.299 -0.781 0.095 -0.708 RESID 24 (N): 1.644 0.283 0.218 -3.722 -3.161 0.299 RESID 25 (T): 11.476 0.246 0.595 -0.527 -0.310 0.305 RESID 26 (L): 1.960 -0.054 0.760 0.278 -0.802 -0.329 RESID 27 (V): -1.163 -0.095 -0.223 0.434 2.066 -0.730 RESID 28 (V): 0.198 -0.368 -0.059 1.910 -1.423 0.610 RESID 29 (K): -1.928 -0.162 0.819 0.390 -1.222 0.871 RESID 30 (K): 3.003 -0.491 0.430 2.848 0.853 0.321 RESID 31 (S): -2.282 -0.511 3.421 2.851 -1.989 0.565 RESID 32 (D): 0.379 -0.289 -0.099 1.280 -0.628 -0.844 RESID 33 (V): -0.073 -0.471 2.040 0.513 -0.409 -0.287 RESID 34 (E): 2.552 -0.463 2.863 3.024 0.629 -0.073 RESID 35 (A): 1.513 -0.419 3.145 2.827 -2.210 -0.090 RESID 36 (I): 0.194 -0.387 2.664 1.905 0.246 0.248 RESID 37 (F): -3.585 -0.646 2.123 3.217 -3.294 0.219 RESID 38 (S): 7.112 0.137 -0.037 1.286 -0.760 0.280 RESID 39 (K): 0.529 -0.124 0.889 1.010 0.181 -0.893 RESID 40 (Y): -4.259 -0.315 -0.054 0.863 -1.564 -0.502 RESID 41 (G): 2.650 ----- -1.254 -0.285 ----- 0.139 RESID 42 (K): -4.025 -0.145 0.497 0.400 0.247 -0.450 RESID 43 (I): -0.206 -0.461 0.514 -0.385 0.177 0.079 RESID 44 (V): 1.794 -0.147 1.555 1.024 -0.774 -0.026 RESID 45 (G): 2.328 ----- -0.446 -0.586 ----- 0.071 RESID 46 (C): 3.282 -0.358 -0.218 0.672 -2.307 -0.210 RESID 47 (S): 3.532 0.072 -0.225 -0.650 0.333 -0.402 RESID 48 (V): -1.295 -0.156 -0.234 0.984 -0.766 0.318 RESID 49 (H): 6.658 -0.307 0.185 0.433 -0.900 -0.400 RESID 50 (K): 1.846 0.307 -1.843 0.417 -1.353 -0.297 RESID 51 (G): 3.427 ----- 1.334 -0.446 ----- -0.130 RESID 52 (F): -2.757 -0.414 -1.326 0.929 -0.520 -0.172 RESID 53 (A): 0.504 -0.079 -1.567 -0.766 2.252 0.253 RESID 54 (F): -4.126 -0.119 1.604 -0.529 -0.181 -0.354 RESID 55 (V): -1.901 -0.399 -0.970 1.068 -1.076 -0.558 RESID 56 (Q): 5.607 -0.355 -0.249 0.261 -0.164 0.558 RESID 57 (Y): 3.704 -0.136 -1.235 2.291 -0.879 -0.099 RESID 58 (V): -2.727 0.290 0.766 -0.462 0.848 0.665 RESID 59 (N): 1.342 0.261 -0.985 0.107 1.628 -0.198 RESID 60 (E): 3.622 0.186 0.461 -0.633 0.513 -0.104 RESID 61 (R): -0.644 -0.049 0.789 0.928 -0.357 0.343 RESID 62 (N): 0.827 -0.047 -1.665 0.226 0.831 -0.218 RESID 63 (A): -3.404 -0.679 -0.468 0.211 -0.205 -0.485 RESID 64 (R): -3.430 -0.296 1.138 2.080 -0.455 0.211 RESID 65 (A): 2.343 -0.144 0.969 0.387 -0.432 0.253 RESID 66 (A): 3.738 -1.621 0.021 -0.097 0.200 0.131 RESID 67 (V): -1.985 -0.327 0.183 -0.340 0.297 -0.751 RESID 68 (A): -1.831 -0.182 2.563 0.862 -0.593 0.006 RESID 69 (G): -1.525 ----- 0.682 1.016 ----- 0.825 RESID 70 (E): -2.074 0.281 1.435 -0.597 -0.508 0.043 RESID 71 (D): -3.180 -0.018 1.571 1.317 1.269 0.464 RESID 72 (G): 0.026 ----- -1.379 -0.003 ----- 0.152 RESID 73 (R): 2.514 0.012 -1.252 0.170 0.858 0.218 RESID 74 (M): 6.993 0.581 1.616 -1.326 0.673 0.784 RESID 75 (I): 1.898 -0.066 -0.588 -1.027 -1.141 -0.103 RESID 76 (A): 2.583 0.044 -0.524 -0.459 -0.189 0.526 RESID 77 (G): -1.109 ----- 0.323 0.921 ----- 0.135 RESID 78 (Q): -1.073 0.075 -0.919 0.077 0.431 -0.431 RESID 79 (V): -3.055 0.095 0.963 -0.580 -0.135 0.021 RESID 80 (L): 2.404 -0.325 0.329 2.259 -0.892 0.773 RESID 81 (D): 1.773 0.013 -0.075 -0.870 0.425 -0.638 RESID 82 (I): 0.004 0.709 -0.194 -0.981 0.702 0.229 RESID 83 (N): -6.387 -0.140 0.812 0.996 0.559 -0.319 RESID 84 (L): 0.906 0.366 2.820 0.028 -2.000 0.600 RESID 85 (A): -1.907 -0.304 1.235 2.129 -1.023 0.985 RESID 86 (A): -0.580 -0.002 -0.439 -0.298 -0.586 0.685 RESID 87 (E): -0.267 0.001 -2.223 -0.156 -0.254 0.104 RESID 88 (P): ----- -0.155 1.409 -0.159 -0.758 ----- RESID 89 (K): -1.243 -0.176 1.788 0.507 0.743 -0.592 RESID 90 (V): 5.667 -0.438 0.511 1.659 -0.268 -0.036 RESID 91 (N): 0.464 0.072 0.892 -0.837 -0.414 0.155 RESID 92 (R): 0.974 -0.356 1.816 1.127 -0.928 0.276 RESID 93 (G): -1.162 ----- 0.669 0.169 ----- 0.048 RESID 94 (K): 1.553 -0.449 0.687 -0.166 -1.389 -0.480 RESID 95 (A): 3.981 -0.298 1.865 1.078 -1.176 0.661 RESID 96 (G): 2.230 ----- -0.317 -0.861 ----- 0.174 RESID 97 (V): 0.926 -0.276 1.173 0.800 -0.902 0.411 RESID 98 (K): -0.653 -0.228 0.501 -0.040 0.867 -0.069 RESID 99 (R): 4.935 -0.133 -0.066 0.709 -0.661 0.844 RESID 100 (S): -0.248 0.117 -0.164 -1.377 0.866 -0.039 RESID 101 (A): 4.881 0.210 1.535 -0.142 0.901 0.497 RESID 102 (A): 2.052 -0.390 0.160 0.896 -0.455 0.079 RESID 103 (E): 1.354 0.037 -0.026 -1.938 1.206 -0.729 RESID 104 (M): 1.960 -0.098 0.326 0.417 0.464 0.427 RESID 105 (Y): 3.570 -0.022 -1.154 -0.352 -0.547 0.312 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 100 Average Difference: -0.623 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 112 Average Difference: 0.098 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.511 ppm Count: 103 Average Difference: -0.470 +/- 1.443 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 103 Average Difference: -0.376 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 94 Average Difference: 0.382 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 100 Average Difference: -0.059 +/- 0.470 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.537 0.016 RESID 3 (S): C 173.408 173.408 174.885 -1.477 RESID 3 (S): CA 58.273 58.273 57.455 0.818 RESID 3 (S): CB 63.940 63.940 63.971 -0.031 RESID 4 (N): N 120.235 120.235 119.650 0.585 RESID 4 (N): HA 5.217 5.217 4.920 0.297 RESID 4 (N): C 176.243 176.243 174.386 1.857 RESID 4 (N): CA 53.044 53.044 52.971 0.073 RESID 4 (N): CB 38.732 38.732 38.567 0.165 RESID 4 (N): H 8.774 8.774 8.657 0.117 RESID 5 (V): N 122.554 122.554 119.085 3.469 RESID 5 (V): HA 3.769 3.769 4.272 -0.503 RESID 5 (V): C 177.223 177.223 175.454 1.769 RESID 5 (V): CA 65.811 65.811 62.406 3.405 RESID 5 (V): CB 30.874 30.874 32.864 -1.990 RESID 5 (V): H 8.315 8.315 7.488 0.827 RESID 6 (T): N 118.503 118.503 115.095 3.408 RESID 6 (T): HA 4.678 4.678 4.420 0.258 RESID 6 (T): C 174.350 174.350 173.260 1.090 RESID 6 (T): CA 60.560 60.560 61.230 -0.670 RESID 6 (T): CB 69.833 69.833 69.854 -0.021 RESID 6 (T): H 9.394 9.394 8.423 0.971 RESID 7 (N): N 120.872 120.872 119.546 1.326 RESID 7 (N): HA 4.556 4.556 4.636 -0.080 RESID 7 (N): C 176.866 176.866 173.969 2.897 RESID 7 (N): CA 51.897 51.897 52.953 -1.056 RESID 7 (N): CB 38.082 38.082 39.049 -0.967 RESID 7 (N): H 7.976 7.976 7.983 -0.007 RESID 8 (K): N 121.728 121.728 123.757 -2.029 RESID 8 (K): HA 4.256 4.256 4.620 -0.364 RESID 8 (K): C 180.142 180.142 175.409 4.733 RESID 8 (K): CA 58.200 58.200 55.598 2.602 RESID 8 (K): CB 32.292 32.292 36.063 -3.772 RESID 8 (K): H 8.572 8.572 8.122 0.450 RESID 9 (T): N 110.858 110.858 110.517 0.341 RESID 9 (T): HA 4.463 4.463 4.456 0.007 RESID 9 (T): C 174.485 174.485 173.585 0.900 RESID 9 (T): CA 61.246 61.246 61.233 0.014 RESID 9 (T): CB 69.039 69.039 69.477 -0.438 RESID 9 (T): H 8.691 8.691 8.618 0.073 RESID 10 (D): N 121.014 121.014 123.644 -2.630 RESID 10 (D): HA 4.825 4.825 4.750 0.075 RESID 10 (D): C 173.946 173.946 176.659 -2.713 RESID 10 (D): CA 52.564 52.564 53.282 -0.718 RESID 10 (D): CB 39.601 39.601 41.276 -1.675 RESID 10 (D): H 7.907 7.907 7.954 -0.047 RESID 11 (P): HA 4.155 4.155 4.419 -0.264 RESID 11 (P): C 178.421 178.421 176.387 2.034 RESID 11 (P): CA 66.241 66.241 64.468 1.773 RESID 11 (P): CB 32.198 32.198 32.066 0.132 RESID 12 (R): N 116.361 116.361 116.516 -0.155 RESID 12 (R): HA 4.092 4.092 4.602 -0.510 RESID 12 (R): C 180.446 180.446 176.860 3.586 RESID 12 (R): CA 59.535 59.535 57.464 2.071 RESID 12 (R): CB 29.250 29.250 31.357 -2.107 RESID 12 (R): H 7.940 7.940 8.057 -0.117 RESID 13 (S): N 119.379 119.379 116.039 3.340 RESID 13 (S): HA 4.052 4.052 4.474 -0.422 RESID 13 (S): C 178.762 178.762 175.316 3.446 RESID 13 (S): CA 61.529 61.529 61.613 -0.084 RESID 13 (S): CB 61.778 61.778 63.361 -1.583 RESID 13 (S): H 8.143 8.143 8.280 -0.137 RESID 14 (M): N 120.327 120.327 114.053 6.274 RESID 14 (M): HA 4.097 4.097 4.554 -0.457 RESID 14 (M): C 178.576 178.576 175.515 3.061 RESID 14 (M): CA 58.293 58.293 56.444 1.849 RESID 14 (M): CB 31.813 31.813 32.831 -1.018 RESID 14 (M): H 8.238 8.238 7.534 0.704 RESID 15 (N): N 115.378 115.378 117.350 -1.972 RESID 15 (N): HA 4.625 4.625 4.859 -0.234 RESID 15 (N): C 172.556 172.556 176.625 -4.069 RESID 15 (N): CA 54.029 54.029 54.189 -0.160 RESID 15 (N): CB 38.650 38.650 40.738 -2.088 RESID 15 (N): H 7.968 7.968 7.574 0.394 RESID 16 (S): N 106.215 106.215 115.006 -8.791 RESID 16 (S): HA 4.495 4.495 4.646 -0.151 RESID 16 (S): C 172.121 172.121 174.023 -1.902 RESID 16 (S): CA 56.785 56.785 58.961 -2.176 RESID 16 (S): CB 63.428 63.428 63.636 -0.208 RESID 16 (S): H 7.253 7.253 7.814 -0.561 RESID 17 (R): N 123.348 123.348 122.864 0.484 RESID 17 (R): HA 5.592 5.592 5.230 0.362 RESID 17 (R): C 174.491 174.491 174.666 -0.175 RESID 17 (R): CA 54.379 54.379 55.429 -1.050 RESID 17 (R): CB 32.909 32.909 33.187 -0.278 RESID 17 (R): H 7.405 7.405 7.539 -0.134 RESID 18 (V): N 122.328 122.328 122.819 -0.491 RESID 18 (V): HA 4.709 4.709 4.632 0.077 RESID 18 (V): C 174.863 174.863 174.213 0.650 RESID 18 (V): CA 60.657 60.657 61.241 -0.584 RESID 18 (V): CB 34.302 34.302 35.401 -1.099 RESID 18 (V): H 9.260 9.260 8.957 0.302 RESID 19 (F): N 126.010 126.010 128.850 -2.840 RESID 19 (F): HA 4.466 4.466 4.312 0.154 RESID 19 (F): C 171.967 171.967 173.543 -1.576 RESID 19 (F): CA 57.109 57.109 55.462 1.647 RESID 19 (F): CB 41.023 41.023 41.149 -0.126 RESID 19 (F): H 9.159 9.159 9.322 -0.163 RESID 20 (I): N 126.422 126.422 127.650 -1.228 RESID 20 (I): HA 3.861 3.861 4.065 -0.204 RESID 20 (I): C 173.050 173.050 174.375 -1.325 RESID 20 (I): CA 59.348 59.348 59.924 -0.576 RESID 20 (I): CB 39.200 39.200 38.094 1.106 RESID 20 (I): H 7.716 7.716 8.332 -0.616 RESID 21 (G): N 113.182 113.182 111.551 1.631 RESID 21 (G): C 173.769 173.769 173.821 -0.052 RESID 21 (G): CA 43.860 43.860 43.129 0.731 RESID 21 (G): H 8.550 8.550 7.827 0.723 RESID 22 (N): N 116.072 116.072 115.603 0.469 RESID 22 (N): HA 4.347 4.347 4.350 -0.003 RESID 22 (N): C 174.205 174.205 173.855 0.350 RESID 22 (N): CA 53.433 53.433 53.721 -0.288 RESID 22 (N): CB 38.826 38.826 37.708 1.118 RESID 22 (N): H 7.291 7.291 8.634 -1.343 RESID 23 (L): N 118.873 118.873 118.884 -0.011 RESID 23 (L): HA 3.928 3.928 4.696 -0.768 RESID 23 (L): C 176.551 176.551 176.170 0.381 RESID 23 (L): CA 52.665 52.665 53.285 -0.619 RESID 23 (L): CB 44.349 44.349 44.495 -0.146 RESID 23 (L): H 7.279 7.279 8.039 -0.760 RESID 24 (N): N 124.260 124.260 122.571 1.689 RESID 24 (N): HA 4.759 4.759 4.475 0.284 RESID 24 (N): C 175.831 175.831 175.528 0.303 RESID 24 (N): CA 51.640 51.640 55.546 -3.906 RESID 24 (N): CB 35.555 35.555 38.384 -2.829 RESID 24 (N): H 9.075 9.075 8.801 0.274 RESID 25 (T): N 118.101 118.101 106.966 11.135 RESID 25 (T): HA 4.377 4.377 4.175 0.202 RESID 25 (T): C 175.286 175.286 174.174 1.112 RESID 25 (T): CA 63.324 63.324 63.776 -0.452 RESID 25 (T): CB 67.439 67.439 67.608 -0.169 RESID 25 (T): H 8.226 8.226 8.060 0.166 RESID 26 (L): N 121.285 121.285 118.760 2.525 RESID 26 (L): HA 4.311 4.311 4.433 -0.122 RESID 26 (L): C 178.244 178.244 176.798 1.446 RESID 26 (L): CA 57.314 57.314 55.572 1.742 RESID 26 (L): CB 41.328 41.328 42.510 -1.182 RESID 26 (L): H 7.670 7.670 7.703 -0.033 RESID 27 (V): N 114.562 114.562 116.026 -1.464 RESID 27 (V): HA 4.047 4.047 4.218 -0.171 RESID 27 (V): C 175.200 175.200 175.312 -0.112 RESID 27 (V): CA 63.031 63.031 62.409 0.622 RESID 27 (V): CB 35.182 35.182 32.843 2.339 RESID 27 (V): H 6.790 6.790 7.493 -0.703 RESID 28 (V): N 121.996 121.996 121.108 0.888 RESID 28 (V): HA 3.859 3.859 4.173 -0.314 RESID 28 (V): C 174.352 174.352 174.414 -0.062 RESID 28 (V): CA 63.192 63.192 61.371 1.821 RESID 28 (V): CB 31.941 31.941 33.138 -1.197 RESID 28 (V): H 8.276 8.276 7.751 0.525 RESID 29 (K): N 124.228 124.228 125.461 -1.233 RESID 29 (K): HA 4.602 4.602 4.726 -0.124 RESID 29 (K): C 177.959 177.959 176.888 1.071 RESID 29 (K): CA 53.646 53.646 54.344 -0.698 RESID 29 (K): CB 34.395 34.395 36.054 -1.659 RESID 29 (K): H 8.925 8.925 8.069 0.856 RESID 30 (K): N 123.350 123.350 120.927 2.423 RESID 30 (K): HA 3.654 3.654 4.064 -0.410 RESID 30 (K): C 177.639 177.639 176.944 0.695 RESID 30 (K): CA 61.400 61.400 58.543 2.857 RESID 30 (K): CB 32.649 32.649 31.793 0.856 RESID 30 (K): H 8.993 8.993 8.769 0.224 RESID 31 (S): N 111.465 111.465 111.525 -0.060 RESID 31 (S): HA 4.167 4.167 4.764 -0.597 RESID 31 (S): C 177.617 177.617 174.822 2.795 RESID 31 (S): CA 61.389 61.389 58.479 2.910 RESID 31 (S): CB 61.533 61.533 63.895 -2.362 RESID 31 (S): H 8.669 8.669 8.018 0.651 RESID 32 (D): N 122.187 122.187 122.303 -0.116 RESID 32 (D): HA 4.520 4.520 4.818 -0.298 RESID 32 (D): C 178.194 178.194 178.412 -0.218 RESID 32 (D): CA 57.188 57.188 56.117 1.071 RESID 32 (D): CB 41.847 41.847 42.176 -0.329 RESID 32 (D): H 7.141 7.141 8.042 -0.901 RESID 33 (V): N 120.138 120.138 119.880 0.258 RESID 33 (V): HA 3.461 3.461 3.964 -0.503 RESID 33 (V): C 178.624 178.624 176.651 1.973 RESID 33 (V): CA 67.374 67.374 66.767 0.607 RESID 33 (V): CB 31.285 31.285 31.714 -0.429 RESID 33 (V): H 7.956 7.956 8.117 -0.161 RESID 34 (E): N 118.717 118.717 116.098 2.619 RESID 34 (E): HA 3.754 3.754 4.211 -0.457 RESID 34 (E): C 178.701 178.701 175.863 2.838 RESID 34 (E): CA 60.505 60.505 57.411 3.094 RESID 34 (E): CB 29.344 29.344 28.804 0.540 RESID 34 (E): H 8.637 8.637 8.588 0.049 RESID 35 (A): N 121.541 121.541 120.255 1.286 RESID 35 (A): HA 4.149 4.149 4.605 -0.456 RESID 35 (A): C 180.483 180.483 177.616 2.867 RESID 35 (A): CA 55.516 55.516 52.872 2.644 RESID 35 (A): CB 18.048 18.048 20.311 -2.263 RESID 35 (A): H 7.823 7.823 7.798 0.025 RESID 36 (I): N 117.449 117.449 117.849 -0.400 RESID 36 (I): HA 3.663 3.663 4.139 -0.476 RESID 36 (I): C 178.665 178.665 176.630 2.035 RESID 36 (I): CA 64.811 64.811 62.943 1.868 RESID 36 (I): CB 39.790 39.790 39.359 0.431 RESID 36 (I): H 7.773 7.773 7.570 0.203 RESID 37 (F): N 113.524 113.524 117.405 -3.881 RESID 37 (F): HA 4.358 4.358 4.956 -0.598 RESID 37 (F): C 179.593 179.593 177.696 1.897 RESID 37 (F): CA 62.680 62.680 59.350 3.330 RESID 37 (F): CB 37.210 37.210 40.299 -3.089 RESID 37 (F): H 8.566 8.566 8.258 0.308 RESID 38 (S): N 122.025 122.025 115.000 7.025 RESID 38 (S): HA 4.821 4.821 4.690 0.131 RESID 38 (S): C 175.439 175.439 175.413 0.026 RESID 38 (S): CA 61.519 61.519 59.870 1.649 RESID 38 (S): CB 62.765 62.765 62.869 -0.104 RESID 38 (S): H 8.834 8.834 8.558 0.276 RESID 39 (K): N 119.387 119.387 117.684 1.703 RESID 39 (K): HA 3.961 3.961 4.086 -0.125 RESID 39 (K): C 177.064 177.064 176.308 0.756 RESID 39 (K): CA 58.279 58.279 57.517 0.762 RESID 39 (K): CB 31.586 31.586 31.551 0.035 RESID 39 (K): H 7.054 7.054 7.985 -0.931 RESID 40 (Y): N 114.433 114.433 118.276 -3.843 RESID 40 (Y): HA 4.277 4.277 4.559 -0.282 RESID 40 (Y): C 174.842 174.842 174.606 0.236 RESID 40 (Y): CA 58.850 58.850 58.355 0.495 RESID 40 (Y): CB 38.427 38.427 40.359 -1.932 RESID 40 (Y): H 6.956 6.956 7.393 -0.437 RESID 41 (G): N 106.514 106.514 104.771 1.743 RESID 41 (G): C 170.573 170.573 171.776 -1.203 RESID 41 (G): CA 44.556 44.556 44.875 -0.319 RESID 41 (G): H 7.428 7.428 7.336 0.092 RESID 42 (K): N 117.788 117.788 121.990 -4.202 RESID 42 (K): HA 4.197 4.197 4.366 -0.169 RESID 42 (K): C 176.536 176.536 176.033 0.503 RESID 42 (K): CA 57.136 57.136 56.507 0.629 RESID 42 (K): CB 32.967 32.967 32.959 0.008 RESID 42 (K): H 8.034 8.034 8.437 -0.403 RESID 43 (I): N 127.104 127.104 127.281 -0.177 RESID 43 (I): HA 4.024 4.024 4.491 -0.467 RESID 43 (I): C 176.993 176.993 176.510 0.483 RESID 43 (I): CA 61.380 61.380 61.806 -0.426 RESID 43 (I): CB 38.913 38.913 38.703 0.210 RESID 43 (I): H 8.711 8.711 8.639 0.072 RESID 44 (V): N 121.993 121.993 120.754 1.239 RESID 44 (V): HA 4.364 4.364 4.482 -0.118 RESID 44 (V): C 176.853 176.853 175.089 1.764 RESID 44 (V): CA 61.858 61.858 61.141 0.717 RESID 44 (V): CB 32.552 32.552 33.109 -0.557 RESID 44 (V): H 8.711 8.711 8.773 -0.062 RESID 45 (G): N 109.507 109.507 107.335 2.172 RESID 45 (G): C 171.266 171.266 171.724 -0.458 RESID 45 (G): CA 45.009 45.009 45.643 -0.634 RESID 45 (G): H 7.530 7.530 7.422 0.108 RESID 46 (C): N 124.546 124.546 120.626 3.920 RESID 46 (C): HA 5.031 5.031 5.462 -0.431 RESID 46 (C): C 172.073 172.073 172.402 -0.329 RESID 46 (C): CA 57.963 57.963 57.831 0.132 RESID 46 (C): CB 28.342 28.342 31.330 -2.988 RESID 46 (C): H 8.982 8.982 9.181 -0.199 RESID 47 (S): N 122.933 122.933 119.242 3.691 RESID 47 (S): HA 4.908 4.908 4.929 -0.021 RESID 47 (S): C 171.849 171.849 172.168 -0.319 RESID 47 (S): CA 56.585 56.585 57.045 -0.460 RESID 47 (S): CB 65.733 65.733 65.025 0.708 RESID 47 (S): H 8.569 8.569 8.950 -0.381 RESID 48 (V): N 121.588 121.588 124.178 -2.590 RESID 48 (V): HA 4.138 4.138 4.233 -0.095 RESID 48 (V): C 173.991 173.991 174.361 -0.370 RESID 48 (V): CA 62.310 62.310 61.324 0.986 RESID 48 (V): CB 33.924 33.924 34.302 -0.378 RESID 48 (V): H 8.565 8.565 8.231 0.334 RESID 49 (H): N 130.308 130.308 123.832 6.476 RESID 49 (H): HA 4.432 4.432 4.743 -0.311 RESID 49 (H): C 173.950 173.950 173.664 0.286 RESID 49 (H): CA 54.651 54.651 54.330 0.321 RESID 49 (H): CB 31.553 31.553 32.193 -0.640 RESID 49 (H): H 8.441 8.441 8.819 -0.378 RESID 50 (K): N 121.937 121.937 120.872 1.065 RESID 50 (K): HA 4.460 4.460 4.046 0.414 RESID 50 (K): C 175.528 175.528 177.235 -1.707 RESID 50 (K): CA 56.289 56.289 55.705 0.584 RESID 50 (K): CB 30.478 30.478 31.545 -1.067 RESID 50 (K): H 7.926 7.926 8.085 -0.159 RESID 51 (G): N 114.868 114.868 113.826 1.042 RESID 51 (G): C 174.253 174.253 172.843 1.410 RESID 51 (G): CA 45.520 45.520 46.056 -0.536 RESID 51 (G): H 8.644 8.644 8.745 -0.101 RESID 52 (F): N 112.790 112.790 115.516 -2.726 RESID 52 (F): HA 5.248 5.248 5.665 -0.417 RESID 52 (F): C 171.606 171.606 172.917 -1.311 RESID 52 (F): CA 55.230 55.230 54.316 0.914 RESID 52 (F): CB 41.045 41.045 41.571 -0.526 RESID 52 (F): H 7.005 7.005 7.216 -0.211 RESID 53 (A): N 119.858 119.858 119.647 0.211 RESID 53 (A): HA 4.835 4.835 5.044 -0.209 RESID 53 (A): C 173.030 173.030 174.556 -1.526 RESID 53 (A): CA 50.346 50.346 51.043 -0.697 RESID 53 (A): CB 24.733 24.733 22.544 2.189 RESID 53 (A): H 8.724 8.724 8.533 0.191 RESID 54 (F): N 112.158 112.158 116.058 -3.900 RESID 54 (F): HA 5.580 5.580 5.633 -0.053 RESID 54 (F): C 175.765 175.765 174.179 1.586 RESID 54 (F): CA 56.604 56.604 57.070 -0.466 RESID 54 (F): CB 44.294 44.294 44.461 -0.167 RESID 54 (F): H 8.764 8.764 9.176 -0.412 RESID 55 (V): N 118.628 118.628 121.163 -2.535 RESID 55 (V): HA 4.212 4.212 4.512 -0.300 RESID 55 (V): C 172.807 172.807 173.667 -0.860 RESID 55 (V): CA 61.877 61.877 61.083 0.794 RESID 55 (V): CB 34.953 34.953 35.747 -0.794 RESID 55 (V): H 8.310 8.310 8.826 -0.516 RESID 56 (Q): N 128.402 128.402 124.599 3.803 RESID 56 (Q): HA 4.565 4.565 4.731 -0.166 RESID 56 (Q): C 173.894 173.894 174.232 -0.338 RESID 56 (Q): CA 54.213 54.213 53.888 0.325 RESID 56 (Q): CB 32.106 32.106 31.834 0.272 RESID 56 (Q): H 9.253 9.253 8.923 0.330 RESID 57 (Y): N 127.617 127.617 124.075 3.542 RESID 57 (Y): HA 5.281 5.281 5.388 -0.107 RESID 57 (Y): C 175.610 175.610 176.870 -1.260 RESID 57 (Y): CA 58.691 58.691 56.457 2.234 RESID 57 (Y): CB 40.069 40.069 40.890 -0.821 RESID 57 (Y): H 8.919 8.919 8.941 -0.022 RESID 58 (V): N 116.705 116.705 118.730 -2.025 RESID 58 (V): HA 4.113 4.113 3.877 0.236 RESID 58 (V): C 175.860 175.860 175.751 0.109 RESID 58 (V): CA 64.029 64.029 64.524 -0.495 RESID 58 (V): CB 33.049 33.049 32.199 0.850 RESID 58 (V): H 9.458 9.458 8.795 0.663 RESID 59 (N): N 112.563 112.563 113.679 -1.116 RESID 59 (N): HA 5.150 5.150 4.841 0.309 RESID 59 (N): C 174.483 174.483 174.662 -0.179 RESID 59 (N): CA 51.952 51.952 52.397 -0.445 RESID 59 (N): CB 42.177 42.177 40.006 2.171 RESID 59 (N): H 7.230 7.230 7.430 -0.200 RESID 60 (E): N 124.320 124.320 119.782 4.538 RESID 60 (E): HA 4.315 4.315 4.200 0.115 RESID 60 (E): C 178.202 178.202 177.810 0.392 RESID 60 (E): CA 58.781 58.781 59.499 -0.719 RESID 60 (E): CB 30.378 30.378 29.719 0.659 RESID 60 (E): H 8.807 8.807 8.912 -0.105 RESID 61 (R): N 118.347 118.347 118.995 -0.648 RESID 61 (R): HA 3.990 3.990 4.040 -0.050 RESID 61 (R): C 179.341 179.341 178.524 0.817 RESID 61 (R): CA 59.467 59.467 58.561 0.906 RESID 61 (R): CB 29.401 29.401 29.762 -0.360 RESID 61 (R): H 8.620 8.620 8.333 0.287 RESID 62 (N): N 118.085 118.085 117.259 0.826 RESID 62 (N): HA 4.277 4.277 4.324 -0.047 RESID 62 (N): C 174.852 174.852 176.545 -1.693 RESID 62 (N): CA 56.465 56.465 56.240 0.225 RESID 62 (N): CB 39.007 39.007 38.179 0.828 RESID 62 (N): H 7.781 7.781 7.958 -0.177 RESID 63 (A): N 119.580 119.580 122.907 -3.327 RESID 63 (A): HA 3.748 3.748 4.447 -0.699 RESID 63 (A): C 178.862 178.862 179.368 -0.506 RESID 63 (A): CA 54.961 54.961 54.766 0.195 RESID 63 (A): CB 18.541 18.541 18.736 -0.195 RESID 63 (A): H 6.775 6.775 7.290 -0.515 RESID 64 (R): N 114.991 114.991 118.337 -3.346 RESID 64 (R): HA 3.840 3.840 4.170 -0.330 RESID 64 (R): C 179.776 179.776 178.642 1.134 RESID 64 (R): CA 60.182 60.182 57.851 2.331 RESID 64 (R): CB 29.247 29.247 29.662 -0.415 RESID 64 (R): H 8.737 8.737 8.385 0.352 RESID 65 (A): N 123.698 123.698 121.456 2.242 RESID 65 (A): HA 4.127 4.127 4.287 -0.160 RESID 65 (A): C 179.561 179.561 178.591 0.970 RESID 65 (A): CA 54.948 54.948 54.540 0.408 RESID 65 (A): CB 17.891 17.891 18.344 -0.453 RESID 65 (A): H 7.820 7.820 7.559 0.261 RESID 66 (A): N 123.811 123.811 120.162 3.649 RESID 66 (A): HA 2.067 2.067 3.729 -1.662 RESID 66 (A): C 179.260 179.260 179.215 0.045 RESID 66 (A): CA 54.309 54.309 54.471 -0.162 RESID 66 (A): CB 19.308 19.308 19.134 0.174 RESID 66 (A): H 7.538 7.538 7.506 0.032 RESID 67 (V): N 116.571 116.571 118.228 -1.657 RESID 67 (V): HA 3.355 3.355 3.695 -0.340 RESID 67 (V): C 177.744 177.744 177.561 0.183 RESID 67 (V): CA 66.530 66.530 66.773 -0.243 RESID 67 (V): CB 31.967 31.967 31.649 0.318 RESID 67 (V): H 7.612 7.612 8.318 -0.706 RESID 68 (A): N 118.239 118.239 120.441 -2.202 RESID 68 (A): HA 4.121 4.121 4.348 -0.227 RESID 68 (A): C 180.749 180.749 178.180 2.569 RESID 68 (A): CA 54.352 54.352 53.524 0.828 RESID 68 (A): CB 18.097 18.097 18.635 -0.538 RESID 68 (A): H 7.549 7.549 7.527 0.022 RESID 69 (G): N 103.748 103.748 105.136 -1.388 RESID 69 (G): C 175.627 175.627 174.842 0.785 RESID 69 (G): CA 46.086 46.086 45.028 1.058 RESID 69 (G): H 8.135 8.135 7.320 0.815 RESID 70 (E): N 114.571 114.571 116.234 -1.663 RESID 70 (E): HA 4.632 4.632 4.349 0.283 RESID 70 (E): C 176.392 176.392 174.973 1.419 RESID 70 (E): CA 55.198 55.198 55.934 -0.736 RESID 70 (E): CB 31.372 31.372 32.020 -0.648 RESID 70 (E): H 7.653 7.653 7.606 0.047 RESID 71 (D): N 118.127 118.127 121.174 -3.047 RESID 71 (D): HA 4.285 4.285 4.360 -0.075 RESID 71 (D): C 178.699 178.699 177.036 1.663 RESID 71 (D): CA 57.542 57.542 55.963 1.579 RESID 71 (D): CB 41.370 41.370 40.194 1.176 RESID 71 (D): H 8.026 8.026 7.576 0.450 RESID 72 (G): N 114.353 114.353 113.696 0.657 RESID 72 (G): C 173.792 173.792 174.373 -0.581 RESID 72 (G): CA 45.759 45.759 45.145 0.614 RESID 72 (G): H 8.292 8.292 8.042 0.250 RESID 73 (R): N 121.996 121.996 118.783 3.213 RESID 73 (R): HA 4.186 4.186 4.424 -0.238 RESID 73 (R): C 175.188 175.188 174.744 0.444 RESID 73 (R): CA 56.476 56.476 54.944 1.532 RESID 73 (R): CB 31.319 31.319 31.210 0.109 RESID 73 (R): H 7.981 7.981 7.890 0.091 RESID 74 (M): N 125.120 125.120 120.590 4.530 RESID 74 (M): HA 4.795 4.795 4.666 0.129 RESID 74 (M): C 175.727 175.727 174.840 0.887 RESID 74 (M): CA 55.054 55.054 54.722 0.332 RESID 74 (M): CB 33.076 33.076 34.298 -1.222 RESID 74 (M): H 8.710 8.710 8.334 0.376 RESID 75 (I): N 127.530 127.530 125.761 1.769 RESID 75 (I): HA 4.387 4.387 4.426 -0.039 RESID 75 (I): C 175.277 175.277 175.638 -0.361 RESID 75 (I): CA 59.731 59.731 60.578 -0.847 RESID 75 (I): CB 40.407 40.407 41.383 -0.976 RESID 75 (I): H 8.583 8.583 8.769 -0.186 RESID 76 (A): N 132.166 132.166 130.072 2.094 RESID 76 (A): HA 4.032 4.032 3.991 0.041 RESID 76 (A): C 177.206 177.206 177.709 -0.503 RESID 76 (A): CA 52.872 52.872 53.273 -0.401 RESID 76 (A): CB 17.248 17.248 17.368 -0.120 RESID 76 (A): H 9.540 9.540 9.044 0.496 RESID 77 (G): N 101.685 101.685 102.792 -1.107 RESID 77 (G): C 174.206 174.206 173.887 0.319 RESID 77 (G): CA 45.767 45.767 44.867 0.900 RESID 77 (G): H 8.446 8.446 8.335 0.111 RESID 78 (Q): N 118.947 118.947 120.174 -1.227 RESID 78 (Q): HA 4.731 4.731 4.658 0.073 RESID 78 (Q): C 174.047 174.047 174.803 -0.756 RESID 78 (Q): CA 54.261 54.261 54.435 -0.174 RESID 78 (Q): CB 32.104 32.104 31.685 0.419 RESID 78 (Q): H 7.708 7.708 8.122 -0.414 RESID 79 (V): N 123.383 123.383 126.939 -3.556 RESID 79 (V): HA 4.014 4.014 4.457 -0.443 RESID 79 (V): C 176.348 176.348 176.339 0.009 RESID 79 (V): CA 62.668 62.668 63.580 -0.912 RESID 79 (V): CB 32.129 32.129 32.267 -0.138 RESID 79 (V): H 8.570 8.570 8.534 0.036 RESID 80 (L): N 128.544 128.544 126.252 2.292 RESID 80 (L): HA 4.308 4.308 4.696 -0.388 RESID 80 (L): C 176.522 176.522 176.249 0.273 RESID 80 (L): CA 55.901 55.901 53.398 2.503 RESID 80 (L): CB 42.899 42.899 43.837 -0.938 RESID 80 (L): H 9.002 9.002 8.433 0.569 RESID 81 (D): N 124.135 124.135 122.445 1.690 RESID 81 (D): HA 5.221 5.221 5.195 0.026 RESID 81 (D): C 174.660 174.660 174.646 0.014 RESID 81 (D): CA 52.987 52.987 52.547 0.439 RESID 81 (D): CB 42.767 42.767 41.828 0.939 RESID 81 (D): H 7.718 7.718 8.366 -0.648 RESID 82 (I): N 123.344 123.344 125.344 -2.000 RESID 82 (I): HA 5.397 5.397 4.848 0.549 RESID 82 (I): C 174.521 174.521 174.490 0.031 RESID 82 (I): CA 59.134 59.134 60.005 -0.871 RESID 82 (I): CB 40.967 40.967 40.871 0.096 RESID 82 (I): H 9.071 9.071 8.788 0.283 RESID 83 (N): N 116.447 116.447 121.304 -4.857 RESID 83 (N): HA 4.842 4.842 5.029 -0.187 RESID 83 (N): C 174.566 174.566 173.754 0.812 RESID 83 (N): CA 53.128 53.128 52.306 0.822 RESID 83 (N): CB 43.074 43.074 42.382 0.692 RESID 83 (N): H 8.494 8.494 8.738 -0.244 RESID 84 (L): N 123.786 123.786 123.991 -0.205 RESID 84 (L): HA 4.720 4.720 4.341 0.379 RESID 84 (L): C 180.969 180.969 178.068 2.901 RESID 84 (L): CA 56.357 56.357 55.977 0.380 RESID 84 (L): CB 41.319 41.319 42.358 -1.039 RESID 84 (L): H 9.414 9.414 8.901 0.513 RESID 85 (A): N 127.577 127.577 128.970 -1.393 RESID 85 (A): HA 4.048 4.048 4.273 -0.225 RESID 85 (A): C 177.932 177.932 176.557 1.375 RESID 85 (A): CA 56.349 56.349 54.447 1.902 RESID 85 (A): CB 17.987 17.987 19.001 -1.014 RESID 85 (A): H 9.279 9.279 8.220 1.060 RESID 86 (A): N 116.071 116.071 116.901 -0.830 RESID 86 (A): HA 4.411 4.411 4.399 0.012 RESID 86 (A): C 176.153 176.153 176.419 -0.266 RESID 86 (A): CA 51.729 51.729 52.066 -0.337 RESID 86 (A): CB 19.310 19.310 19.582 -0.272 RESID 86 (A): H 8.687 8.687 8.039 0.648 RESID 87 (E): N 118.959 118.959 119.773 -0.814 RESID 87 (E): HA 4.736 4.736 4.635 0.101 RESID 87 (E): C 171.677 171.677 173.715 -2.038 RESID 87 (E): CA 53.172 53.172 53.186 -0.014 RESID 87 (E): CB 29.973 29.973 30.143 -0.170 RESID 87 (E): H 7.901 7.901 7.760 0.141 RESID 88 (P): HA 4.343 4.343 4.430 -0.087 RESID 88 (P): C 177.303 177.303 177.534 -0.231 RESID 88 (P): CA 62.918 62.918 63.227 -0.309 RESID 88 (P): CB 31.898 31.898 32.520 -0.622 RESID 89 (K): N 121.298 121.298 123.809 -2.511 RESID 89 (K): HA 4.227 4.227 3.993 0.234 RESID 89 (K): C 177.690 177.690 177.167 0.523 RESID 89 (K): CA 56.802 56.802 58.638 -1.836 RESID 89 (K): CB 33.504 33.504 31.981 1.523 RESID 89 (K): H 7.973 7.973 8.338 -0.365 RESID 90 (V): N 120.788 120.788 116.928 3.860 RESID 90 (V): HA 3.929 3.929 4.125 -0.196 RESID 90 (V): C 176.170 176.170 174.929 1.241 RESID 90 (V): CA 63.217 63.217 62.903 0.314 RESID 90 (V): CB 32.346 32.346 33.321 -0.975 RESID 90 (V): H 8.216 8.216 7.976 0.240 RESID 91 (N): N 119.438 119.438 117.033 2.405 RESID 91 (N): HA 4.659 4.659 4.973 -0.314 RESID 91 (N): C 175.173 175.173 174.438 0.735 RESID 91 (N): CA 53.037 53.037 52.389 0.648 RESID 91 (N): CB 38.167 38.167 39.927 -1.760 RESID 91 (N): H 8.451 8.451 7.691 0.760 RESID 92 (R): N 120.958 120.958 119.370 1.588 RESID 92 (R): HA 4.237 4.237 4.305 -0.068 RESID 92 (R): C 177.002 177.002 177.697 -0.695 RESID 92 (R): CA 56.644 56.644 57.071 -0.427 RESID 92 (R): CB 30.526 30.526 30.394 0.132 RESID 92 (R): H 7.978 7.978 8.841 -0.863 RESID 93 (G): N 110.275 110.275 107.485 2.790 RESID 93 (G): C 174.246 174.246 174.774 -0.528 RESID 93 (G): CA 45.384 45.384 45.678 -0.294 RESID 93 (G): H 8.604 8.604 8.178 0.426 RESID 94 (K): N 120.750 120.750 118.239 2.511 RESID 94 (K): HA 4.297 4.297 3.881 0.416 RESID 94 (K): C 176.525 176.525 175.384 1.141 RESID 94 (K): CA 56.044 56.044 57.609 -1.565 RESID 94 (K): CB 33.025 33.025 31.767 1.258 RESID 94 (K): H 8.113 8.113 8.280 -0.167 RESID 95 (A): N 124.912 124.912 119.160 5.752 RESID 95 (A): HA 4.299 4.299 4.626 -0.327 RESID 95 (A): C 178.325 178.325 176.506 1.819 RESID 95 (A): CA 52.752 52.752 51.285 1.467 RESID 95 (A): CB 19.140 19.140 21.894 -2.754 RESID 95 (A): H 8.367 8.367 7.693 0.674 RESID 96 (G): N 108.328 108.328 108.531 -0.203 RESID 96 (G): C 174.096 174.096 175.039 -0.943 RESID 96 (G): CA 45.241 45.241 45.568 -0.327 RESID 96 (G): H 8.390 8.390 8.721 -0.331 RESID 97 (V): N 119.774 119.774 118.764 1.010 RESID 97 (V): HA 4.077 4.077 4.312 -0.235 RESID 97 (V): C 176.156 176.156 175.385 0.771 RESID 97 (V): CA 62.299 62.299 61.611 0.688 RESID 97 (V): CB 32.854 32.854 32.887 -0.033 RESID 97 (V): H 7.925 7.925 7.445 0.480 RESID 98 (K): N 126.024 126.024 126.624 -0.600 RESID 98 (K): HA 4.326 4.326 4.582 -0.256 RESID 98 (K): C 176.427 176.427 176.123 0.304 RESID 98 (K): CA 56.101 56.101 55.933 0.168 RESID 98 (K): CB 33.061 33.061 32.969 0.092 RESID 98 (K): H 8.473 8.473 8.522 -0.049 RESID 99 (R): N 123.644 123.644 119.420 4.224 RESID 99 (R): HA 4.379 4.379 4.537 -0.158 RESID 99 (R): C 176.231 176.231 176.351 -0.120 RESID 99 (R): CA 55.932 55.932 54.858 1.074 RESID 99 (R): CB 31.267 31.267 33.205 -1.938 RESID 99 (R): H 8.464 8.464 7.609 0.855 RESID 100 (S): N 117.863 117.863 116.505 1.358 RESID 100 (S): HA 4.449 4.449 4.367 0.082 RESID 100 (S): C 174.556 174.556 174.909 -0.353 RESID 100 (S): CA 57.985 57.985 60.129 -2.144 RESID 100 (S): CB 64.167 64.167 63.376 0.791 RESID 100 (S): H 8.516 8.516 9.124 -0.608 RESID 101 (A): N 126.048 126.048 120.533 5.515 RESID 101 (A): HA 4.257 4.257 4.037 0.220 RESID 101 (A): C 178.047 178.047 176.668 1.379 RESID 101 (A): CA 53.348 53.348 53.550 -0.202 RESID 101 (A): CB 18.945 18.945 17.704 1.240 RESID 101 (A): H 8.538 8.538 8.284 0.254 RESID 102 (A): N 121.566 121.566 119.528 2.038 RESID 102 (A): HA 4.225 4.225 4.620 -0.395 RESID 102 (A): C 178.254 178.254 178.227 0.027 RESID 102 (A): CA 53.045 53.045 52.163 0.882 RESID 102 (A): CB 19.043 19.043 19.599 -0.556 RESID 102 (A): H 8.212 8.212 8.137 0.075 RESID 103 (E): N 118.735 118.735 118.104 0.631 RESID 103 (E): HA 4.201 4.201 4.264 -0.063 RESID 103 (E): C 176.516 176.516 176.994 -0.478 RESID 103 (E): CA 56.656 56.656 57.681 -1.025 RESID 103 (E): CB 30.227 30.227 29.320 0.907 RESID 103 (E): H 8.071 8.071 8.808 -0.737 RESID 104 (M): N 120.106 120.106 117.395 2.711 RESID 104 (M): HA 4.326 4.326 4.376 -0.050 RESID 104 (M): C 175.862 175.862 175.370 0.492 RESID 104 (M): CA 55.939 55.939 55.295 0.644 RESID 104 (M): CB 32.999 32.999 32.944 0.055 RESID 104 (M): H 8.073 8.073 7.961 0.112 RESID 105 (Y): N 120.285 120.285 117.074 3.211 RESID 105 (Y): HA 4.653 4.653 4.641 0.012 RESID 105 (Y): C 175.319 175.319 176.868 -1.549 RESID 105 (Y): CA 57.595 57.595 57.556 0.039 RESID 105 (Y): CB 38.939 38.939 38.843 0.096 RESID 105 (Y): H 8.126 8.126 7.530 0.596 N HA C CA CB H RESID 4 (N): 0.585 0.297 1.857 0.073 0.165 0.117 RESID 5 (V): 3.469 -0.503 1.769 3.405 -1.990 0.827 RESID 6 (T): 3.408 0.258 1.090 -0.670 -0.021 0.971 RESID 7 (N): 1.326 -0.080 2.897 -1.056 -0.967 -0.007 RESID 8 (K): -2.029 -0.364 4.733 2.602 -3.772 0.450 RESID 9 (T): 0.341 0.007 0.900 0.014 -0.438 0.073 RESID 10 (D): -2.630 0.075 -2.713 -0.718 -1.675 -0.047 RESID 11 (P): ----- -0.264 2.034 1.773 0.132 ----- RESID 12 (R): -0.155 -0.510 3.586 2.071 -2.107 -0.117 RESID 13 (S): 3.340 -0.422 3.446 -0.084 -1.583 -0.137 RESID 14 (M): 6.274 -0.457 3.061 1.849 -1.018 0.704 RESID 15 (N): -1.972 -0.234 -4.069 -0.160 -2.088 0.394 RESID 16 (S): -8.791 -0.151 -1.902 -2.176 -0.208 -0.561 RESID 17 (R): 0.484 0.362 -0.175 -1.050 -0.278 -0.134 RESID 18 (V): -0.491 0.077 0.650 -0.584 -1.099 0.302 RESID 19 (F): -2.840 0.154 -1.576 1.647 -0.126 -0.163 RESID 20 (I): -1.228 -0.204 -1.325 -0.576 1.106 -0.616 RESID 21 (G): 1.631 ----- -0.052 0.731 ----- 0.723 RESID 22 (N): 0.469 -0.003 0.350 -0.288 1.118 -1.343 RESID 23 (L): -0.011 -0.768 0.381 -0.619 -0.146 -0.760 RESID 24 (N): 1.689 0.284 0.303 -3.906 -2.829 0.274 RESID 25 (T): 11.135 0.202 1.112 -0.452 -0.169 0.166 RESID 26 (L): 2.525 -0.122 1.446 1.742 -1.182 -0.033 RESID 27 (V): -1.464 -0.171 -0.112 0.622 2.339 -0.703 RESID 28 (V): 0.888 -0.314 -0.062 1.821 -1.197 0.525 RESID 29 (K): -1.233 -0.124 1.071 -0.698 -1.659 0.856 RESID 30 (K): 2.423 -0.410 0.695 2.857 0.856 0.224 RESID 31 (S): -0.060 -0.597 2.795 2.910 -2.362 0.651 RESID 32 (D): -0.116 -0.298 -0.218 1.071 -0.329 -0.901 RESID 33 (V): 0.258 -0.503 1.973 0.607 -0.429 -0.161 RESID 34 (E): 2.619 -0.457 2.838 3.094 0.540 0.049 RESID 35 (A): 1.286 -0.456 2.867 2.644 -2.263 0.025 RESID 36 (I): -0.400 -0.476 2.035 1.868 0.431 0.203 RESID 37 (F): -3.881 -0.598 1.897 3.330 -3.089 0.308 RESID 38 (S): 7.025 0.131 0.026 1.649 -0.104 0.276 RESID 39 (K): 1.703 -0.125 0.756 0.762 0.035 -0.931 RESID 40 (Y): -3.843 -0.282 0.236 0.495 -1.932 -0.437 RESID 41 (G): 1.743 ----- -1.203 -0.319 ----- 0.092 RESID 42 (K): -4.202 -0.169 0.503 0.629 0.008 -0.403 RESID 43 (I): -0.177 -0.467 0.483 -0.426 0.210 0.072 RESID 44 (V): 1.239 -0.118 1.764 0.717 -0.557 -0.062 RESID 45 (G): 2.172 ----- -0.458 -0.634 ----- 0.108 RESID 46 (C): 3.920 -0.431 -0.329 0.132 -2.988 -0.199 RESID 47 (S): 3.691 -0.021 -0.319 -0.460 0.708 -0.381 RESID 48 (V): -2.590 -0.095 -0.370 0.986 -0.378 0.334 RESID 49 (H): 6.476 -0.311 0.286 0.321 -0.640 -0.378 RESID 50 (K): 1.065 0.414 -1.707 0.584 -1.067 -0.159 RESID 51 (G): 1.042 ----- 1.410 -0.536 ----- -0.101 RESID 52 (F): -2.726 -0.417 -1.311 0.914 -0.526 -0.211 RESID 53 (A): 0.211 -0.209 -1.526 -0.697 2.189 0.191 RESID 54 (F): -3.900 -0.053 1.586 -0.466 -0.167 -0.412 RESID 55 (V): -2.535 -0.300 -0.860 0.794 -0.794 -0.516 RESID 56 (Q): 3.803 -0.166 -0.338 0.325 0.272 0.330 RESID 57 (Y): 3.542 -0.107 -1.260 2.234 -0.821 -0.022 RESID 58 (V): -2.025 0.236 0.109 -0.495 0.850 0.663 RESID 59 (N): -1.116 0.309 -0.179 -0.445 2.171 -0.200 RESID 60 (E): 4.538 0.115 0.392 -0.719 0.659 -0.105 RESID 61 (R): -0.648 -0.050 0.817 0.906 -0.360 0.287 RESID 62 (N): 0.826 -0.047 -1.693 0.225 0.828 -0.177 RESID 63 (A): -3.327 -0.699 -0.506 0.195 -0.195 -0.515 RESID 64 (R): -3.346 -0.330 1.134 2.331 -0.415 0.352 RESID 65 (A): 2.242 -0.160 0.970 0.408 -0.453 0.261 RESID 66 (A): 3.649 -1.662 0.045 -0.162 0.174 0.032 RESID 67 (V): -1.657 -0.340 0.183 -0.243 0.318 -0.706 RESID 68 (A): -2.202 -0.227 2.569 0.828 -0.538 0.022 RESID 69 (G): -1.388 ----- 0.785 1.058 ----- 0.815 RESID 70 (E): -1.663 0.283 1.419 -0.736 -0.648 0.047 RESID 71 (D): -3.047 -0.075 1.663 1.579 1.176 0.450 RESID 72 (G): 0.657 ----- -0.581 0.614 ----- 0.250 RESID 73 (R): 3.213 -0.238 0.444 1.532 0.109 0.091 RESID 74 (M): 4.530 0.129 0.887 0.332 -1.222 0.376 RESID 75 (I): 1.769 -0.039 -0.361 -0.847 -0.976 -0.186 RESID 76 (A): 2.094 0.041 -0.503 -0.401 -0.120 0.496 RESID 77 (G): -1.107 ----- 0.319 0.900 ----- 0.111 RESID 78 (Q): -1.227 0.073 -0.756 -0.174 0.419 -0.414 RESID 79 (V): -3.556 -0.443 0.009 -0.912 -0.138 0.036 RESID 80 (L): 2.292 -0.388 0.273 2.503 -0.938 0.569 RESID 81 (D): 1.690 0.026 0.014 0.439 0.939 -0.648 RESID 82 (I): -2.000 0.549 0.031 -0.871 0.096 0.283 RESID 83 (N): -4.857 -0.187 0.812 0.822 0.692 -0.244 RESID 84 (L): -0.205 0.379 2.901 0.380 -1.039 0.513 RESID 85 (A): -1.393 -0.225 1.375 1.902 -1.014 1.060 RESID 86 (A): -0.830 0.012 -0.266 -0.337 -0.272 0.648 RESID 87 (E): -0.814 0.101 -2.038 -0.014 -0.170 0.141 RESID 88 (P): ----- -0.087 -0.231 -0.309 -0.622 ----- RESID 89 (K): -2.511 0.234 0.523 -1.836 1.523 -0.365 RESID 90 (V): 3.860 -0.196 1.241 0.314 -0.975 0.240 RESID 91 (N): 2.405 -0.314 0.735 0.648 -1.760 0.760 RESID 92 (R): 1.588 -0.068 -0.695 -0.427 0.132 -0.863 RESID 93 (G): 2.790 ----- -0.528 -0.294 ----- 0.426 RESID 94 (K): 2.511 0.416 1.141 -1.565 1.258 -0.167 RESID 95 (A): 5.752 -0.327 1.819 1.467 -2.754 0.674 RESID 96 (G): -0.203 ----- -0.943 -0.327 ----- -0.331 RESID 97 (V): 1.010 -0.235 0.771 0.688 -0.033 0.480 RESID 98 (K): -0.600 -0.256 0.304 0.168 0.092 -0.049 RESID 99 (R): 4.224 -0.158 -0.120 1.074 -1.938 0.855 RESID 100 (S): 1.358 0.082 -0.353 -2.144 0.791 -0.608 RESID 101 (A): 5.515 0.220 1.379 -0.202 1.240 0.254 RESID 102 (A): 2.038 -0.395 0.027 0.882 -0.556 0.075 RESID 103 (E): 0.631 -0.063 -0.478 -1.025 0.907 -0.737 RESID 104 (M): 2.711 -0.050 0.492 0.644 0.055 0.112 RESID 105 (Y): 3.211 0.012 -1.549 0.039 0.096 0.596 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 100 Average Difference: -0.619 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 112 Average Difference: 0.089 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.473 ppm Count: 103 Average Difference: -0.420 +/- 1.419 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 103 Average Difference: -0.387 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 94 Average Difference: 0.378 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 100 Average Difference: -0.050 +/- 0.471 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.448 0.105 RESID 3 (S): C 173.408 173.408 175.193 -1.785 RESID 3 (S): CA 58.273 58.273 57.928 0.345 RESID 3 (S): CB 63.940 63.940 65.541 -1.601 RESID 4 (N): N 120.235 120.235 119.256 0.979 RESID 4 (N): HA 5.217 5.217 4.494 0.723 RESID 4 (N): C 176.243 176.243 173.750 2.493 RESID 4 (N): CA 53.044 53.044 54.649 -1.605 RESID 4 (N): CB 38.732 38.732 37.727 1.004 RESID 4 (N): H 8.774 8.774 8.732 0.042 RESID 5 (V): N 122.554 122.554 119.187 3.367 RESID 5 (V): HA 3.769 3.769 4.366 -0.597 RESID 5 (V): C 177.223 177.223 174.816 2.407 RESID 5 (V): CA 65.811 65.811 61.624 4.187 RESID 5 (V): CB 30.874 30.874 34.627 -3.753 RESID 5 (V): H 8.315 8.315 7.552 0.763 RESID 6 (T): N 118.503 118.503 114.406 4.097 RESID 6 (T): HA 4.678 4.678 4.417 0.261 RESID 6 (T): C 174.350 174.350 173.434 0.916 RESID 6 (T): CA 60.560 60.560 61.630 -1.069 RESID 6 (T): CB 69.833 69.833 69.854 -0.021 RESID 6 (T): H 9.394 9.394 8.285 1.109 RESID 7 (N): N 120.872 120.872 119.755 1.117 RESID 7 (N): HA 4.556 4.556 4.638 -0.082 RESID 7 (N): C 176.866 176.866 174.092 2.774 RESID 7 (N): CA 51.897 51.897 52.869 -0.972 RESID 7 (N): CB 38.082 38.082 38.527 -0.445 RESID 7 (N): H 7.976 7.976 8.040 -0.064 RESID 8 (K): N 121.728 121.728 124.448 -2.720 RESID 8 (K): HA 4.256 4.256 4.648 -0.392 RESID 8 (K): C 180.142 180.142 175.425 4.717 RESID 8 (K): CA 58.200 58.200 55.748 2.452 RESID 8 (K): CB 32.292 32.292 36.264 -3.972 RESID 8 (K): H 8.572 8.572 7.965 0.607 RESID 9 (T): N 110.858 110.858 112.177 -1.319 RESID 9 (T): HA 4.463 4.463 4.491 -0.028 RESID 9 (T): C 174.485 174.485 173.936 0.549 RESID 9 (T): CA 61.246 61.246 60.725 0.521 RESID 9 (T): CB 69.039 69.039 69.397 -0.358 RESID 9 (T): H 8.691 8.691 8.471 0.220 RESID 10 (D): N 121.014 121.014 124.033 -3.019 RESID 10 (D): HA 4.825 4.825 4.783 0.042 RESID 10 (D): C 173.946 173.946 176.349 -2.403 RESID 10 (D): CA 52.564 52.564 53.361 -0.797 RESID 10 (D): CB 39.601 39.601 41.083 -1.482 RESID 10 (D): H 7.907 7.907 7.940 -0.033 RESID 11 (P): HA 4.155 4.155 4.257 -0.102 RESID 11 (P): C 178.421 178.421 177.163 1.258 RESID 11 (P): CA 66.241 66.241 65.287 0.954 RESID 11 (P): CB 32.198 32.198 32.023 0.175 RESID 12 (R): N 116.361 116.361 115.441 0.920 RESID 12 (R): HA 4.092 4.092 4.399 -0.307 RESID 12 (R): C 180.446 180.446 177.301 3.145 RESID 12 (R): CA 59.535 59.535 58.185 1.350 RESID 12 (R): CB 29.250 29.250 30.748 -1.498 RESID 12 (R): H 7.940 7.940 8.066 -0.126 RESID 13 (S): N 119.379 119.379 117.152 2.227 RESID 13 (S): HA 4.052 4.052 4.237 -0.185 RESID 13 (S): C 178.762 178.762 175.278 3.484 RESID 13 (S): CA 61.529 61.529 62.746 -1.217 RESID 13 (S): CB 61.778 61.778 62.932 -1.154 RESID 13 (S): H 8.143 8.143 8.448 -0.305 RESID 14 (M): N 120.327 120.327 118.393 1.934 RESID 14 (M): HA 4.097 4.097 4.292 -0.195 RESID 14 (M): C 178.576 178.576 174.996 3.580 RESID 14 (M): CA 58.293 58.293 57.917 0.376 RESID 14 (M): CB 31.813 31.813 33.135 -1.322 RESID 14 (M): H 8.238 8.238 7.790 0.448 RESID 15 (N): N 115.378 115.378 115.472 -0.094 RESID 15 (N): HA 4.625 4.625 4.832 -0.207 RESID 15 (N): C 172.556 172.556 176.793 -4.237 RESID 15 (N): CA 54.029 54.029 54.621 -0.592 RESID 15 (N): CB 38.650 38.650 39.712 -1.062 RESID 15 (N): H 7.968 7.968 7.550 0.418 RESID 16 (S): N 106.215 106.215 115.089 -8.874 RESID 16 (S): HA 4.495 4.495 4.601 -0.106 RESID 16 (S): C 172.121 172.121 173.142 -1.021 RESID 16 (S): CA 56.785 56.785 59.286 -2.501 RESID 16 (S): CB 63.428 63.428 63.470 -0.042 RESID 16 (S): H 7.253 7.253 8.451 -1.198 RESID 17 (R): N 123.348 123.348 122.280 1.068 RESID 17 (R): HA 5.592 5.592 5.090 0.502 RESID 17 (R): C 174.491 174.491 175.031 -0.540 RESID 17 (R): CA 54.379 54.379 55.327 -0.947 RESID 17 (R): CB 32.909 32.909 33.403 -0.494 RESID 17 (R): H 7.405 7.405 7.327 0.078 RESID 18 (V): N 122.328 122.328 123.008 -0.680 RESID 18 (V): HA 4.709 4.709 4.486 0.223 RESID 18 (V): C 174.863 174.863 174.008 0.855 RESID 18 (V): CA 60.657 60.657 61.346 -0.689 RESID 18 (V): CB 34.302 34.302 35.488 -1.186 RESID 18 (V): H 9.260 9.260 9.022 0.238 RESID 19 (F): N 126.010 126.010 128.594 -2.584 RESID 19 (F): HA 4.466 4.466 4.584 -0.118 RESID 19 (F): C 171.967 171.967 173.421 -1.454 RESID 19 (F): CA 57.109 57.109 55.715 1.394 RESID 19 (F): CB 41.023 41.023 41.880 -0.857 RESID 19 (F): H 9.159 9.159 9.211 -0.052 RESID 20 (I): N 126.422 126.422 126.720 -0.298 RESID 20 (I): HA 3.861 3.861 4.081 -0.220 RESID 20 (I): C 173.050 173.050 174.472 -1.422 RESID 20 (I): CA 59.348 59.348 59.857 -0.509 RESID 20 (I): CB 39.200 39.200 38.178 1.022 RESID 20 (I): H 7.716 7.716 8.190 -0.474 RESID 21 (G): N 113.182 113.182 111.154 2.028 RESID 21 (G): C 173.769 173.769 173.904 -0.135 RESID 21 (G): CA 43.860 43.860 43.181 0.679 RESID 21 (G): H 8.550 8.550 8.002 0.548 RESID 22 (N): N 116.072 116.072 115.274 0.798 RESID 22 (N): HA 4.347 4.347 4.343 0.004 RESID 22 (N): C 174.205 174.205 174.082 0.123 RESID 22 (N): CA 53.433 53.433 53.829 -0.396 RESID 22 (N): CB 38.826 38.826 38.138 0.688 RESID 22 (N): H 7.291 7.291 8.618 -1.327 RESID 23 (L): N 118.873 118.873 118.456 0.417 RESID 23 (L): HA 3.928 3.928 4.627 -0.699 RESID 23 (L): C 176.551 176.551 176.378 0.173 RESID 23 (L): CA 52.665 52.665 53.509 -0.844 RESID 23 (L): CB 44.349 44.349 44.036 0.313 RESID 23 (L): H 7.279 7.279 7.884 -0.605 RESID 24 (N): N 124.260 124.260 122.786 1.474 RESID 24 (N): HA 4.759 4.759 4.476 0.283 RESID 24 (N): C 175.831 175.831 175.410 0.421 RESID 24 (N): CA 51.640 51.640 55.086 -3.446 RESID 24 (N): CB 35.555 35.555 38.660 -3.105 RESID 24 (N): H 9.075 9.075 8.817 0.258 RESID 25 (T): N 118.101 118.101 107.098 11.003 RESID 25 (T): HA 4.377 4.377 4.085 0.292 RESID 25 (T): C 175.286 175.286 173.702 1.584 RESID 25 (T): CA 63.324 63.324 63.357 -0.033 RESID 25 (T): CB 67.439 67.439 67.981 -0.542 RESID 25 (T): H 8.226 8.226 7.930 0.296 RESID 26 (L): N 121.285 121.285 117.833 3.452 RESID 26 (L): HA 4.311 4.311 4.421 -0.110 RESID 26 (L): C 178.244 178.244 176.567 1.677 RESID 26 (L): CA 57.314 57.314 56.450 0.864 RESID 26 (L): CB 41.328 41.328 42.412 -1.084 RESID 26 (L): H 7.670 7.670 7.791 -0.121 RESID 27 (V): N 114.562 114.562 115.668 -1.106 RESID 27 (V): HA 4.047 4.047 4.148 -0.101 RESID 27 (V): C 175.200 175.200 175.651 -0.451 RESID 27 (V): CA 63.031 63.031 62.438 0.593 RESID 27 (V): CB 35.182 35.182 33.331 1.851 RESID 27 (V): H 6.790 6.790 7.598 -0.808 RESID 28 (V): N 121.996 121.996 120.720 1.276 RESID 28 (V): HA 3.859 3.859 4.129 -0.270 RESID 28 (V): C 174.352 174.352 174.481 -0.129 RESID 28 (V): CA 63.192 63.192 61.237 1.955 RESID 28 (V): CB 31.941 31.941 33.246 -1.305 RESID 28 (V): H 8.276 8.276 7.617 0.659 RESID 29 (K): N 124.228 124.228 123.974 0.254 RESID 29 (K): HA 4.602 4.602 4.715 -0.113 RESID 29 (K): C 177.959 177.959 176.596 1.363 RESID 29 (K): CA 53.646 53.646 54.885 -1.239 RESID 29 (K): CB 34.395 34.395 35.693 -1.298 RESID 29 (K): H 8.925 8.925 8.151 0.774 RESID 30 (K): N 123.350 123.350 120.238 3.112 RESID 30 (K): HA 3.654 3.654 4.010 -0.356 RESID 30 (K): C 177.639 177.639 176.840 0.799 RESID 30 (K): CA 61.400 61.400 58.730 2.670 RESID 30 (K): CB 32.649 32.649 31.952 0.697 RESID 30 (K): H 8.993 8.993 8.620 0.373 RESID 31 (S): N 111.465 111.465 111.402 0.063 RESID 31 (S): HA 4.167 4.167 4.780 -0.613 RESID 31 (S): C 177.617 177.617 174.818 2.799 RESID 31 (S): CA 61.389 61.389 58.402 2.987 RESID 31 (S): CB 61.533 61.533 63.993 -2.460 RESID 31 (S): H 8.669 8.669 8.006 0.663 RESID 32 (D): N 122.187 122.187 122.488 -0.301 RESID 32 (D): HA 4.520 4.520 4.806 -0.286 RESID 32 (D): C 178.194 178.194 178.480 -0.286 RESID 32 (D): CA 57.188 57.188 56.106 1.082 RESID 32 (D): CB 41.847 41.847 42.011 -0.164 RESID 32 (D): H 7.141 7.141 8.029 -0.888 RESID 33 (V): N 120.138 120.138 119.927 0.211 RESID 33 (V): HA 3.461 3.461 3.934 -0.473 RESID 33 (V): C 178.624 178.624 176.693 1.931 RESID 33 (V): CA 67.374 67.374 66.883 0.491 RESID 33 (V): CB 31.285 31.285 31.648 -0.363 RESID 33 (V): H 7.956 7.956 8.236 -0.280 RESID 34 (E): N 118.717 118.717 115.975 2.742 RESID 34 (E): HA 3.754 3.754 4.195 -0.441 RESID 34 (E): C 178.701 178.701 175.859 2.842 RESID 34 (E): CA 60.505 60.505 57.396 3.109 RESID 34 (E): CB 29.344 29.344 28.800 0.544 RESID 34 (E): H 8.637 8.637 8.604 0.033 RESID 35 (A): N 121.541 121.541 120.330 1.211 RESID 35 (A): HA 4.149 4.149 4.604 -0.455 RESID 35 (A): C 180.483 180.483 177.558 2.925 RESID 35 (A): CA 55.516 55.516 52.851 2.665 RESID 35 (A): CB 18.048 18.048 20.274 -2.226 RESID 35 (A): H 7.823 7.823 7.855 -0.032 RESID 36 (I): N 117.449 117.449 117.732 -0.283 RESID 36 (I): HA 3.663 3.663 4.151 -0.488 RESID 36 (I): C 178.665 178.665 176.599 2.066 RESID 36 (I): CA 64.811 64.811 62.858 1.953 RESID 36 (I): CB 39.790 39.790 39.477 0.313 RESID 36 (I): H 7.773 7.773 7.572 0.201 RESID 37 (F): N 113.524 113.524 117.597 -4.073 RESID 37 (F): HA 4.358 4.358 4.953 -0.595 RESID 37 (F): C 179.593 179.593 177.644 1.949 RESID 37 (F): CA 62.680 62.680 59.365 3.315 RESID 37 (F): CB 37.210 37.210 40.337 -3.127 RESID 37 (F): H 8.566 8.566 8.224 0.342 RESID 38 (S): N 122.025 122.025 114.951 7.074 RESID 38 (S): HA 4.821 4.821 4.715 0.106 RESID 38 (S): C 175.439 175.439 175.395 0.044 RESID 38 (S): CA 61.519 61.519 59.713 1.806 RESID 38 (S): CB 62.765 62.765 62.843 -0.078 RESID 38 (S): H 8.834 8.834 8.545 0.289 RESID 39 (K): N 119.387 119.387 117.782 1.605 RESID 39 (K): HA 3.961 3.961 4.088 -0.127 RESID 39 (K): C 177.064 177.064 176.363 0.701 RESID 39 (K): CA 58.279 58.279 57.561 0.718 RESID 39 (K): CB 31.586 31.586 31.569 0.017 RESID 39 (K): H 7.054 7.054 7.980 -0.926 RESID 40 (Y): N 114.433 114.433 118.807 -4.374 RESID 40 (Y): HA 4.277 4.277 4.583 -0.306 RESID 40 (Y): C 174.842 174.842 175.004 -0.162 RESID 40 (Y): CA 58.850 58.850 58.050 0.800 RESID 40 (Y): CB 38.427 38.427 39.981 -1.554 RESID 40 (Y): H 6.956 6.956 7.422 -0.466 RESID 41 (G): N 106.514 106.514 103.828 2.686 RESID 41 (G): C 170.573 170.573 171.831 -1.258 RESID 41 (G): CA 44.556 44.556 44.857 -0.301 RESID 41 (G): H 7.428 7.428 7.389 0.039 RESID 42 (K): N 117.788 117.788 122.039 -4.251 RESID 42 (K): HA 4.197 4.197 4.314 -0.117 RESID 42 (K): C 176.536 176.536 176.064 0.472 RESID 42 (K): CA 57.136 57.136 56.685 0.451 RESID 42 (K): CB 32.967 32.967 32.780 0.187 RESID 42 (K): H 8.034 8.034 8.479 -0.445 RESID 43 (I): N 127.104 127.104 126.917 0.187 RESID 43 (I): HA 4.024 4.024 4.447 -0.423 RESID 43 (I): C 176.993 176.993 176.477 0.516 RESID 43 (I): CA 61.380 61.380 61.786 -0.406 RESID 43 (I): CB 38.913 38.913 38.771 0.142 RESID 43 (I): H 8.711 8.711 8.647 0.064 RESID 44 (V): N 121.993 121.993 120.430 1.563 RESID 44 (V): HA 4.364 4.364 4.487 -0.123 RESID 44 (V): C 176.853 176.853 174.751 2.102 RESID 44 (V): CA 61.858 61.858 60.882 0.976 RESID 44 (V): CB 32.552 32.552 33.513 -0.961 RESID 44 (V): H 8.711 8.711 8.741 -0.030 RESID 45 (G): N 109.507 109.507 107.461 2.046 RESID 45 (G): C 171.266 171.266 172.075 -0.809 RESID 45 (G): CA 45.009 45.009 45.636 -0.628 RESID 45 (G): H 7.530 7.530 7.486 0.044 RESID 46 (C): N 124.546 124.546 117.430 7.116 RESID 46 (C): HA 5.031 5.031 5.479 -0.448 RESID 46 (C): C 172.073 172.073 172.509 -0.436 RESID 46 (C): CA 57.963 57.963 56.922 1.041 RESID 46 (C): CB 28.342 28.342 31.624 -3.282 RESID 46 (C): H 8.982 8.982 8.539 0.443 RESID 47 (S): N 122.933 122.933 115.942 6.991 RESID 47 (S): HA 4.908 4.908 4.729 0.179 RESID 47 (S): C 171.849 171.849 172.150 -0.301 RESID 47 (S): CA 56.585 56.585 57.346 -0.761 RESID 47 (S): CB 65.733 65.733 65.001 0.732 RESID 47 (S): H 8.569 8.569 8.703 -0.134 RESID 48 (V): N 121.588 121.588 125.981 -4.393 RESID 48 (V): HA 4.138 4.138 4.292 -0.154 RESID 48 (V): C 173.991 173.991 174.792 -0.801 RESID 48 (V): CA 62.310 62.310 60.615 1.695 RESID 48 (V): CB 33.924 33.924 34.113 -0.189 RESID 48 (V): H 8.565 8.565 8.465 0.100 RESID 49 (H): N 130.308 130.308 123.847 6.461 RESID 49 (H): HA 4.432 4.432 4.651 -0.219 RESID 49 (H): C 173.950 173.950 173.834 0.116 RESID 49 (H): CA 54.651 54.651 53.871 0.780 RESID 49 (H): CB 31.553 31.553 32.404 -0.851 RESID 49 (H): H 8.441 8.441 8.815 -0.374 RESID 50 (K): N 121.937 121.937 119.922 2.015 RESID 50 (K): HA 4.460 4.460 4.061 0.399 RESID 50 (K): C 175.528 175.528 177.346 -1.818 RESID 50 (K): CA 56.289 56.289 55.877 0.412 RESID 50 (K): CB 30.478 30.478 31.666 -1.188 RESID 50 (K): H 7.926 7.926 8.197 -0.271 RESID 51 (G): N 114.868 114.868 112.087 2.781 RESID 51 (G): C 174.253 174.253 173.004 1.249 RESID 51 (G): CA 45.520 45.520 46.244 -0.724 RESID 51 (G): H 8.644 8.644 8.667 -0.023 RESID 52 (F): N 112.790 112.790 115.205 -2.415 RESID 52 (F): HA 5.248 5.248 5.632 -0.384 RESID 52 (F): C 171.606 171.606 172.868 -1.262 RESID 52 (F): CA 55.230 55.230 54.275 0.955 RESID 52 (F): CB 41.045 41.045 41.474 -0.429 RESID 52 (F): H 7.005 7.005 7.194 -0.189 RESID 53 (A): N 119.858 119.858 119.476 0.382 RESID 53 (A): HA 4.835 4.835 4.962 -0.127 RESID 53 (A): C 173.030 173.030 174.525 -1.495 RESID 53 (A): CA 50.346 50.346 51.059 -0.713 RESID 53 (A): CB 24.733 24.733 22.465 2.268 RESID 53 (A): H 8.724 8.724 8.333 0.391 RESID 54 (F): N 112.158 112.158 116.176 -4.018 RESID 54 (F): HA 5.580 5.580 5.636 -0.056 RESID 54 (F): C 175.765 175.765 174.167 1.598 RESID 54 (F): CA 56.604 56.604 57.072 -0.468 RESID 54 (F): CB 44.294 44.294 44.408 -0.114 RESID 54 (F): H 8.764 8.764 9.184 -0.420 RESID 55 (V): N 118.628 118.628 120.849 -2.221 RESID 55 (V): HA 4.212 4.212 4.549 -0.337 RESID 55 (V): C 172.807 172.807 173.692 -0.885 RESID 55 (V): CA 61.877 61.877 60.970 0.907 RESID 55 (V): CB 34.953 34.953 35.927 -0.974 RESID 55 (V): H 8.310 8.310 9.003 -0.693 RESID 56 (Q): N 128.402 128.402 123.724 4.678 RESID 56 (Q): HA 4.565 4.565 4.916 -0.351 RESID 56 (Q): C 173.894 173.894 174.208 -0.314 RESID 56 (Q): CA 54.213 54.213 53.788 0.424 RESID 56 (Q): CB 32.106 32.106 32.252 -0.146 RESID 56 (Q): H 9.253 9.253 8.880 0.373 RESID 57 (Y): N 127.617 127.617 123.623 3.994 RESID 57 (Y): HA 5.281 5.281 5.366 -0.085 RESID 57 (Y): C 175.610 175.610 176.911 -1.301 RESID 57 (Y): CA 58.691 58.691 56.527 2.164 RESID 57 (Y): CB 40.069 40.069 40.971 -0.902 RESID 57 (Y): H 8.919 8.919 8.887 0.032 RESID 58 (V): N 116.705 116.705 119.525 -2.820 RESID 58 (V): HA 4.113 4.113 3.847 0.266 RESID 58 (V): C 175.860 175.860 175.195 0.665 RESID 58 (V): CA 64.029 64.029 64.953 -0.924 RESID 58 (V): CB 33.049 33.049 32.261 0.788 RESID 58 (V): H 9.458 9.458 8.848 0.610 RESID 59 (N): N 112.563 112.563 111.785 0.778 RESID 59 (N): HA 5.150 5.150 5.004 0.146 RESID 59 (N): C 174.483 174.483 175.339 -0.856 RESID 59 (N): CA 51.952 51.952 52.195 -0.243 RESID 59 (N): CB 42.177 42.177 40.612 1.565 RESID 59 (N): H 7.230 7.230 7.474 -0.244 RESID 60 (E): N 124.320 124.320 120.645 3.675 RESID 60 (E): HA 4.315 4.315 4.122 0.193 RESID 60 (E): C 178.202 178.202 177.787 0.415 RESID 60 (E): CA 58.781 58.781 59.481 -0.700 RESID 60 (E): CB 30.378 30.378 29.849 0.529 RESID 60 (E): H 8.807 8.807 8.887 -0.080 RESID 61 (R): N 118.347 118.347 118.983 -0.636 RESID 61 (R): HA 3.990 3.990 4.027 -0.037 RESID 61 (R): C 179.341 179.341 178.559 0.782 RESID 61 (R): CA 59.467 59.467 58.581 0.886 RESID 61 (R): CB 29.401 29.401 29.746 -0.345 RESID 61 (R): H 8.620 8.620 8.319 0.301 RESID 62 (N): N 118.085 118.085 117.128 0.957 RESID 62 (N): HA 4.277 4.277 4.325 -0.048 RESID 62 (N): C 174.852 174.852 176.462 -1.610 RESID 62 (N): CA 56.465 56.465 56.173 0.292 RESID 62 (N): CB 39.007 39.007 38.209 0.798 RESID 62 (N): H 7.781 7.781 7.986 -0.205 RESID 63 (A): N 119.580 119.580 122.974 -3.394 RESID 63 (A): HA 3.748 3.748 4.415 -0.667 RESID 63 (A): C 178.862 178.862 179.323 -0.461 RESID 63 (A): CA 54.961 54.961 54.721 0.240 RESID 63 (A): CB 18.541 18.541 18.773 -0.232 RESID 63 (A): H 6.775 6.775 7.261 -0.486 RESID 64 (R): N 114.991 114.991 118.357 -3.366 RESID 64 (R): HA 3.840 3.840 4.150 -0.310 RESID 64 (R): C 179.776 179.776 178.594 1.182 RESID 64 (R): CA 60.182 60.182 57.990 2.192 RESID 64 (R): CB 29.247 29.247 29.701 -0.455 RESID 64 (R): H 8.737 8.737 8.562 0.175 RESID 65 (A): N 123.698 123.698 121.357 2.341 RESID 65 (A): HA 4.127 4.127 4.294 -0.167 RESID 65 (A): C 179.561 179.561 178.514 1.047 RESID 65 (A): CA 54.948 54.948 54.453 0.495 RESID 65 (A): CB 17.891 17.891 18.338 -0.447 RESID 65 (A): H 7.820 7.820 7.541 0.279 RESID 66 (A): N 123.811 123.811 119.937 3.874 RESID 66 (A): HA 2.067 2.067 3.641 -1.574 RESID 66 (A): C 179.260 179.260 179.132 0.128 RESID 66 (A): CA 54.309 54.309 54.465 -0.156 RESID 66 (A): CB 19.308 19.308 19.076 0.232 RESID 66 (A): H 7.538 7.538 7.339 0.199 RESID 67 (V): N 116.571 116.571 117.846 -1.275 RESID 67 (V): HA 3.355 3.355 3.726 -0.371 RESID 67 (V): C 177.744 177.744 177.755 -0.011 RESID 67 (V): CA 66.530 66.530 66.364 0.166 RESID 67 (V): CB 31.967 31.967 31.265 0.702 RESID 67 (V): H 7.612 7.612 8.269 -0.657 RESID 68 (A): N 118.239 118.239 119.984 -1.745 RESID 68 (A): HA 4.121 4.121 4.285 -0.164 RESID 68 (A): C 180.749 180.749 178.221 2.528 RESID 68 (A): CA 54.352 54.352 53.356 0.996 RESID 68 (A): CB 18.097 18.097 18.710 -0.613 RESID 68 (A): H 7.549 7.549 7.575 -0.026 RESID 69 (G): N 103.748 103.748 105.132 -1.384 RESID 69 (G): C 175.627 175.627 174.910 0.717 RESID 69 (G): CA 46.086 46.086 45.014 1.072 RESID 69 (G): H 8.135 8.135 7.322 0.813 RESID 70 (E): N 114.571 114.571 116.275 -1.704 RESID 70 (E): HA 4.632 4.632 4.375 0.257 RESID 70 (E): C 176.392 176.392 175.053 1.339 RESID 70 (E): CA 55.198 55.198 55.915 -0.717 RESID 70 (E): CB 31.372 31.372 31.884 -0.512 RESID 70 (E): H 7.653 7.653 7.578 0.075 RESID 71 (D): N 118.127 118.127 121.251 -3.124 RESID 71 (D): HA 4.285 4.285 4.377 -0.092 RESID 71 (D): C 178.699 178.699 177.044 1.655 RESID 71 (D): CA 57.542 57.542 55.924 1.618 RESID 71 (D): CB 41.370 41.370 40.162 1.208 RESID 71 (D): H 8.026 8.026 7.570 0.456 RESID 72 (G): N 114.353 114.353 113.737 0.616 RESID 72 (G): C 173.792 173.792 174.379 -0.587 RESID 72 (G): CA 45.759 45.759 45.124 0.635 RESID 72 (G): H 8.292 8.292 8.081 0.211 RESID 73 (R): N 121.996 121.996 118.822 3.174 RESID 73 (R): HA 4.186 4.186 4.440 -0.254 RESID 73 (R): C 175.188 175.188 174.774 0.414 RESID 73 (R): CA 56.476 56.476 54.930 1.546 RESID 73 (R): CB 31.319 31.319 31.207 0.112 RESID 73 (R): H 7.981 7.981 7.929 0.052 RESID 74 (M): N 125.120 125.120 120.579 4.541 RESID 74 (M): HA 4.795 4.795 4.681 0.114 RESID 74 (M): C 175.727 175.727 174.851 0.876 RESID 74 (M): CA 55.054 55.054 54.676 0.378 RESID 74 (M): CB 33.076 33.076 34.365 -1.289 RESID 74 (M): H 8.710 8.710 8.314 0.396 RESID 75 (I): N 127.530 127.530 125.732 1.798 RESID 75 (I): HA 4.387 4.387 4.430 -0.043 RESID 75 (I): C 175.277 175.277 175.633 -0.356 RESID 75 (I): CA 59.731 59.731 60.596 -0.865 RESID 75 (I): CB 40.407 40.407 41.424 -1.017 RESID 75 (I): H 8.583 8.583 8.846 -0.263 RESID 76 (A): N 132.166 132.166 130.055 2.111 RESID 76 (A): HA 4.032 4.032 3.979 0.053 RESID 76 (A): C 177.206 177.206 177.712 -0.506 RESID 76 (A): CA 52.872 52.872 53.228 -0.356 RESID 76 (A): CB 17.248 17.248 17.344 -0.096 RESID 76 (A): H 9.540 9.540 9.028 0.512 RESID 77 (G): N 101.685 101.685 102.525 -0.840 RESID 77 (G): C 174.206 174.206 173.536 0.670 RESID 77 (G): CA 45.767 45.767 45.007 0.760 RESID 77 (G): H 8.446 8.446 8.322 0.124 RESID 78 (Q): N 118.947 118.947 119.646 -0.699 RESID 78 (Q): HA 4.731 4.731 4.748 -0.017 RESID 78 (Q): C 174.047 174.047 174.628 -0.581 RESID 78 (Q): CA 54.261 54.261 54.167 0.094 RESID 78 (Q): CB 32.104 32.104 31.965 0.139 RESID 78 (Q): H 7.708 7.708 8.099 -0.391 RESID 79 (V): N 123.383 123.383 126.710 -3.327 RESID 79 (V): HA 4.014 4.014 4.477 -0.463 RESID 79 (V): C 176.348 176.348 176.361 -0.013 RESID 79 (V): CA 62.668 62.668 63.785 -1.117 RESID 79 (V): CB 32.129 32.129 32.267 -0.138 RESID 79 (V): H 8.570 8.570 8.556 0.014 RESID 80 (L): N 128.544 128.544 126.322 2.222 RESID 80 (L): HA 4.308 4.308 4.687 -0.379 RESID 80 (L): C 176.522 176.522 176.171 0.351 RESID 80 (L): CA 55.901 55.901 53.364 2.537 RESID 80 (L): CB 42.899 42.899 43.998 -1.099 RESID 80 (L): H 9.002 9.002 8.498 0.504 RESID 81 (D): N 124.135 124.135 121.934 2.201 RESID 81 (D): HA 5.221 5.221 5.278 -0.057 RESID 81 (D): C 174.660 174.660 174.692 -0.032 RESID 81 (D): CA 52.987 52.987 53.007 -0.020 RESID 81 (D): CB 42.767 42.767 42.537 0.230 RESID 81 (D): H 7.718 7.718 8.392 -0.674 RESID 82 (I): N 123.344 123.344 125.587 -2.243 RESID 82 (I): HA 5.397 5.397 4.972 0.425 RESID 82 (I): C 174.521 174.521 174.424 0.097 RESID 82 (I): CA 59.134 59.134 59.947 -0.813 RESID 82 (I): CB 40.967 40.967 41.144 -0.177 RESID 82 (I): H 9.071 9.071 9.066 0.005 RESID 83 (N): N 116.447 116.447 120.869 -4.422 RESID 83 (N): HA 4.842 4.842 5.009 -0.167 RESID 83 (N): C 174.566 174.566 173.309 1.257 RESID 83 (N): CA 53.128 53.128 51.848 1.280 RESID 83 (N): CB 43.074 43.074 40.978 2.096 RESID 83 (N): H 8.494 8.494 8.820 -0.326 RESID 84 (L): N 123.786 123.786 120.704 3.082 RESID 84 (L): HA 4.720 4.720 4.297 0.423 RESID 84 (L): C 180.969 180.969 178.512 2.457 RESID 84 (L): CA 56.357 56.357 56.392 -0.035 RESID 84 (L): CB 41.319 41.319 43.149 -1.830 RESID 84 (L): H 9.414 9.414 8.929 0.485 RESID 85 (A): N 127.577 127.577 127.788 -0.211 RESID 85 (A): HA 4.048 4.048 4.326 -0.278 RESID 85 (A): C 177.932 177.932 176.619 1.313 RESID 85 (A): CA 56.349 56.349 54.386 1.963 RESID 85 (A): CB 17.987 17.987 18.985 -0.998 RESID 85 (A): H 9.279 9.279 8.293 0.986 RESID 86 (A): N 116.071 116.071 116.731 -0.660 RESID 86 (A): HA 4.411 4.411 4.407 0.004 RESID 86 (A): C 176.153 176.153 176.277 -0.124 RESID 86 (A): CA 51.729 51.729 52.060 -0.332 RESID 86 (A): CB 19.310 19.310 19.509 -0.199 RESID 86 (A): H 8.687 8.687 8.104 0.583 RESID 87 (E): N 118.959 118.959 119.905 -0.946 RESID 87 (E): HA 4.736 4.736 4.626 0.110 RESID 87 (E): C 171.677 171.677 173.733 -2.056 RESID 87 (E): CA 53.172 53.172 53.107 0.065 RESID 87 (E): CB 29.973 29.973 30.230 -0.257 RESID 87 (E): H 7.901 7.901 7.730 0.171 RESID 88 (P): HA 4.343 4.343 4.478 -0.135 RESID 88 (P): C 177.303 177.303 177.542 -0.239 RESID 88 (P): CA 62.918 62.918 62.941 -0.023 RESID 88 (P): CB 31.898 31.898 32.569 -0.671 RESID 89 (K): N 121.298 121.298 122.507 -1.209 RESID 89 (K): HA 4.227 4.227 3.991 0.236 RESID 89 (K): C 177.690 177.690 176.748 0.942 RESID 89 (K): CA 56.802 56.802 58.656 -1.854 RESID 89 (K): CB 33.504 33.504 32.087 1.417 RESID 89 (K): H 7.973 7.973 8.745 -0.772 RESID 90 (V): N 120.788 120.788 116.360 4.428 RESID 90 (V): HA 3.929 3.929 4.174 -0.245 RESID 90 (V): C 176.170 176.170 175.804 0.366 RESID 90 (V): CA 63.217 63.217 63.000 0.217 RESID 90 (V): CB 32.346 32.346 33.462 -1.116 RESID 90 (V): H 8.216 8.216 7.721 0.495 RESID 91 (N): N 119.438 119.438 116.434 3.004 RESID 91 (N): HA 4.659 4.659 4.831 -0.172 RESID 91 (N): C 175.173 175.173 175.879 -0.706 RESID 91 (N): CA 53.037 53.037 52.730 0.307 RESID 91 (N): CB 38.167 38.167 39.499 -1.332 RESID 91 (N): H 8.451 8.451 8.013 0.438 RESID 92 (R): N 120.958 120.958 120.103 0.855 RESID 92 (R): HA 4.237 4.237 3.930 0.307 RESID 92 (R): C 177.002 177.002 176.035 0.967 RESID 92 (R): CA 56.644 56.644 58.479 -1.835 RESID 92 (R): CB 30.526 30.526 29.362 1.164 RESID 92 (R): H 7.978 7.978 8.232 -0.254 RESID 93 (G): N 110.275 110.275 106.828 3.447 RESID 93 (G): C 174.246 174.246 173.300 0.946 RESID 93 (G): CA 45.384 45.384 44.717 0.667 RESID 93 (G): H 8.604 8.604 8.367 0.237 RESID 94 (K): N 120.750 120.750 119.841 0.909 RESID 94 (K): HA 4.297 4.297 4.612 -0.315 RESID 94 (K): C 176.525 176.525 175.243 1.282 RESID 94 (K): CA 56.044 56.044 56.207 -0.163 RESID 94 (K): CB 33.025 33.025 33.600 -0.575 RESID 94 (K): H 8.113 8.113 8.568 -0.455 RESID 95 (A): N 124.912 124.912 123.476 1.436 RESID 95 (A): HA 4.299 4.299 4.654 -0.355 RESID 95 (A): C 178.325 178.325 176.497 1.828 RESID 95 (A): CA 52.752 52.752 52.098 0.654 RESID 95 (A): CB 19.140 19.140 19.602 -0.462 RESID 95 (A): H 8.367 8.367 7.659 0.708 RESID 96 (G): N 108.328 108.328 109.808 -1.480 RESID 96 (G): C 174.096 174.096 174.066 0.030 RESID 96 (G): CA 45.241 45.241 45.363 -0.122 RESID 96 (G): H 8.390 8.390 8.684 -0.294 RESID 97 (V): N 119.774 119.774 119.883 -0.109 RESID 97 (V): HA 4.077 4.077 4.196 -0.119 RESID 97 (V): C 176.156 176.156 175.636 0.520 RESID 97 (V): CA 62.299 62.299 62.010 0.289 RESID 97 (V): CB 32.854 32.854 33.988 -1.134 RESID 97 (V): H 7.925 7.925 7.650 0.275 RESID 98 (K): N 126.024 126.024 126.056 -0.032 RESID 98 (K): HA 4.326 4.326 4.570 -0.244 RESID 98 (K): C 176.427 176.427 176.234 0.193 RESID 98 (K): CA 56.101 56.101 56.329 -0.228 RESID 98 (K): CB 33.061 33.061 33.450 -0.389 RESID 98 (K): H 8.473 8.473 8.411 0.062 RESID 99 (R): N 123.644 123.644 120.651 2.993 RESID 99 (R): HA 4.379 4.379 4.551 -0.172 RESID 99 (R): C 176.231 176.231 176.652 -0.421 RESID 99 (R): CA 55.932 55.932 55.177 0.755 RESID 99 (R): CB 31.267 31.267 32.327 -1.060 RESID 99 (R): H 8.464 8.464 7.728 0.736 RESID 100 (S): N 117.863 117.863 117.077 0.786 RESID 100 (S): HA 4.449 4.449 4.318 0.131 RESID 100 (S): C 174.556 174.556 174.526 0.030 RESID 100 (S): CA 57.985 57.985 59.675 -1.690 RESID 100 (S): CB 64.167 64.167 63.270 0.897 RESID 100 (S): H 8.516 8.516 9.092 -0.576 RESID 101 (A): N 126.048 126.048 120.175 5.873 RESID 101 (A): HA 4.257 4.257 4.110 0.147 RESID 101 (A): C 178.047 178.047 176.639 1.408 RESID 101 (A): CA 53.348 53.348 53.371 -0.023 RESID 101 (A): CB 18.945 18.945 17.704 1.241 RESID 101 (A): H 8.538 8.538 8.490 0.048 RESID 102 (A): N 121.566 121.566 118.239 3.327 RESID 102 (A): HA 4.225 4.225 4.723 -0.498 RESID 102 (A): C 178.254 178.254 177.982 0.272 RESID 102 (A): CA 53.045 53.045 52.144 0.901 RESID 102 (A): CB 19.043 19.043 19.766 -0.723 RESID 102 (A): H 8.212 8.212 7.798 0.414 RESID 103 (E): N 118.735 118.735 117.134 1.601 RESID 103 (E): HA 4.201 4.201 4.232 -0.031 RESID 103 (E): C 176.516 176.516 176.327 0.189 RESID 103 (E): CA 56.656 56.656 57.858 -1.202 RESID 103 (E): CB 30.227 30.227 29.390 0.837 RESID 103 (E): H 8.071 8.071 8.670 -0.599 RESID 104 (M): N 120.106 120.106 115.505 4.601 RESID 104 (M): HA 4.326 4.326 4.537 -0.211 RESID 104 (M): C 175.862 175.862 175.323 0.539 RESID 104 (M): CA 55.939 55.939 55.329 0.610 RESID 104 (M): CB 32.999 32.999 32.417 0.582 RESID 104 (M): H 8.073 8.073 7.481 0.592 RESID 105 (Y): N 120.285 120.285 119.295 0.990 RESID 105 (Y): HA 4.653 4.653 4.708 -0.055 RESID 105 (Y): C 175.319 175.319 176.804 -1.485 RESID 105 (Y): CA 57.595 57.595 57.494 0.101 RESID 105 (Y): CB 38.939 38.939 38.757 0.182 RESID 105 (Y): H 8.126 8.126 7.764 0.361 N HA C CA CB H RESID 4 (N): 0.979 0.723 2.493 -1.605 1.004 0.042 RESID 5 (V): 3.367 -0.597 2.407 4.187 -3.753 0.763 RESID 6 (T): 4.097 0.261 0.916 -1.069 -0.021 1.109 RESID 7 (N): 1.117 -0.082 2.774 -0.972 -0.445 -0.064 RESID 8 (K): -2.720 -0.392 4.717 2.452 -3.972 0.607 RESID 9 (T): -1.319 -0.028 0.549 0.521 -0.358 0.220 RESID 10 (D): -3.019 0.042 -2.403 -0.797 -1.482 -0.033 RESID 11 (P): ----- -0.102 1.258 0.954 0.175 ----- RESID 12 (R): 0.920 -0.307 3.145 1.350 -1.498 -0.126 RESID 13 (S): 2.227 -0.185 3.484 -1.217 -1.154 -0.305 RESID 14 (M): 1.934 -0.195 3.580 0.376 -1.322 0.448 RESID 15 (N): -0.094 -0.207 -4.237 -0.592 -1.062 0.418 RESID 16 (S): -8.874 -0.106 -1.021 -2.501 -0.042 -1.198 RESID 17 (R): 1.068 0.502 -0.540 -0.947 -0.494 0.078 RESID 18 (V): -0.680 0.223 0.855 -0.689 -1.186 0.238 RESID 19 (F): -2.584 -0.118 -1.454 1.394 -0.857 -0.052 RESID 20 (I): -0.298 -0.220 -1.422 -0.509 1.022 -0.474 RESID 21 (G): 2.028 ----- -0.135 0.679 ----- 0.548 RESID 22 (N): 0.798 0.004 0.123 -0.396 0.688 -1.327 RESID 23 (L): 0.417 -0.699 0.173 -0.844 0.313 -0.605 RESID 24 (N): 1.474 0.283 0.421 -3.446 -3.105 0.258 RESID 25 (T): 11.003 0.292 1.584 -0.033 -0.542 0.296 RESID 26 (L): 3.452 -0.110 1.677 0.864 -1.084 -0.121 RESID 27 (V): -1.106 -0.101 -0.451 0.593 1.851 -0.808 RESID 28 (V): 1.276 -0.270 -0.129 1.955 -1.305 0.659 RESID 29 (K): 0.254 -0.113 1.363 -1.239 -1.298 0.774 RESID 30 (K): 3.112 -0.356 0.799 2.670 0.697 0.373 RESID 31 (S): 0.063 -0.613 2.799 2.987 -2.460 0.663 RESID 32 (D): -0.301 -0.286 -0.286 1.082 -0.164 -0.888 RESID 33 (V): 0.211 -0.473 1.931 0.491 -0.363 -0.280 RESID 34 (E): 2.742 -0.441 2.842 3.109 0.544 0.033 RESID 35 (A): 1.211 -0.455 2.925 2.665 -2.226 -0.032 RESID 36 (I): -0.283 -0.488 2.066 1.953 0.313 0.201 RESID 37 (F): -4.073 -0.595 1.949 3.315 -3.127 0.342 RESID 38 (S): 7.074 0.106 0.044 1.806 -0.078 0.289 RESID 39 (K): 1.605 -0.127 0.701 0.718 0.017 -0.926 RESID 40 (Y): -4.374 -0.306 -0.162 0.800 -1.554 -0.466 RESID 41 (G): 2.686 ----- -1.258 -0.301 ----- 0.039 RESID 42 (K): -4.251 -0.117 0.472 0.451 0.187 -0.445 RESID 43 (I): 0.187 -0.423 0.516 -0.406 0.142 0.064 RESID 44 (V): 1.563 -0.123 2.102 0.976 -0.961 -0.030 RESID 45 (G): 2.046 ----- -0.809 -0.628 ----- 0.044 RESID 46 (C): 7.116 -0.448 -0.436 1.041 -3.282 0.443 RESID 47 (S): 6.991 0.179 -0.301 -0.761 0.732 -0.134 RESID 48 (V): -4.393 -0.154 -0.801 1.695 -0.189 0.100 RESID 49 (H): 6.461 -0.219 0.116 0.780 -0.851 -0.374 RESID 50 (K): 2.015 0.399 -1.818 0.412 -1.188 -0.271 RESID 51 (G): 2.781 ----- 1.249 -0.724 ----- -0.023 RESID 52 (F): -2.415 -0.384 -1.262 0.955 -0.429 -0.189 RESID 53 (A): 0.382 -0.127 -1.495 -0.713 2.268 0.391 RESID 54 (F): -4.018 -0.056 1.598 -0.468 -0.114 -0.420 RESID 55 (V): -2.221 -0.337 -0.885 0.907 -0.974 -0.693 RESID 56 (Q): 4.678 -0.351 -0.314 0.424 -0.146 0.373 RESID 57 (Y): 3.994 -0.085 -1.301 2.164 -0.902 0.032 RESID 58 (V): -2.820 0.266 0.665 -0.924 0.788 0.610 RESID 59 (N): 0.778 0.146 -0.856 -0.243 1.565 -0.244 RESID 60 (E): 3.675 0.193 0.415 -0.700 0.529 -0.080 RESID 61 (R): -0.636 -0.037 0.782 0.886 -0.345 0.301 RESID 62 (N): 0.957 -0.048 -1.610 0.292 0.798 -0.205 RESID 63 (A): -3.394 -0.667 -0.461 0.240 -0.232 -0.486 RESID 64 (R): -3.366 -0.310 1.182 2.192 -0.455 0.175 RESID 65 (A): 2.341 -0.167 1.047 0.495 -0.447 0.279 RESID 66 (A): 3.874 -1.574 0.128 -0.156 0.232 0.199 RESID 67 (V): -1.275 -0.371 -0.011 0.166 0.702 -0.657 RESID 68 (A): -1.745 -0.164 2.528 0.996 -0.613 -0.026 RESID 69 (G): -1.384 ----- 0.717 1.072 ----- 0.813 RESID 70 (E): -1.704 0.257 1.339 -0.717 -0.512 0.075 RESID 71 (D): -3.124 -0.092 1.655 1.618 1.208 0.456 RESID 72 (G): 0.616 ----- -0.587 0.635 ----- 0.211 RESID 73 (R): 3.174 -0.254 0.414 1.546 0.112 0.052 RESID 74 (M): 4.541 0.114 0.876 0.378 -1.289 0.396 RESID 75 (I): 1.798 -0.043 -0.356 -0.865 -1.017 -0.263 RESID 76 (A): 2.111 0.053 -0.506 -0.356 -0.096 0.512 RESID 77 (G): -0.840 ----- 0.670 0.760 ----- 0.124 RESID 78 (Q): -0.699 -0.017 -0.581 0.094 0.139 -0.391 RESID 79 (V): -3.327 -0.463 -0.013 -1.117 -0.138 0.014 RESID 80 (L): 2.222 -0.379 0.351 2.537 -1.099 0.504 RESID 81 (D): 2.201 -0.057 -0.032 -0.020 0.230 -0.674 RESID 82 (I): -2.243 0.425 0.097 -0.813 -0.177 0.005 RESID 83 (N): -4.422 -0.167 1.257 1.280 2.096 -0.326 RESID 84 (L): 3.082 0.423 2.457 -0.035 -1.830 0.485 RESID 85 (A): -0.211 -0.278 1.313 1.963 -0.998 0.986 RESID 86 (A): -0.660 0.004 -0.124 -0.332 -0.199 0.583 RESID 87 (E): -0.946 0.110 -2.056 0.065 -0.257 0.171 RESID 88 (P): ----- -0.135 -0.239 -0.023 -0.671 ----- RESID 89 (K): -1.209 0.236 0.942 -1.854 1.417 -0.772 RESID 90 (V): 4.428 -0.245 0.366 0.217 -1.116 0.495 RESID 91 (N): 3.004 -0.172 -0.706 0.307 -1.332 0.438 RESID 92 (R): 0.855 0.307 0.967 -1.835 1.164 -0.254 RESID 93 (G): 3.447 ----- 0.946 0.667 ----- 0.237 RESID 94 (K): 0.909 -0.315 1.282 -0.163 -0.575 -0.455 RESID 95 (A): 1.436 -0.355 1.828 0.654 -0.462 0.708 RESID 96 (G): -1.480 ----- 0.030 -0.122 ----- -0.294 RESID 97 (V): -0.109 -0.119 0.520 0.289 -1.134 0.275 RESID 98 (K): -0.032 -0.244 0.193 -0.228 -0.389 0.062 RESID 99 (R): 2.993 -0.172 -0.421 0.755 -1.060 0.736 RESID 100 (S): 0.786 0.131 0.030 -1.690 0.897 -0.576 RESID 101 (A): 5.873 0.147 1.408 -0.023 1.241 0.048 RESID 102 (A): 3.327 -0.498 0.272 0.901 -0.723 0.414 RESID 103 (E): 1.601 -0.031 0.189 -1.202 0.837 -0.599 RESID 104 (M): 4.601 -0.211 0.539 0.610 0.582 0.592 RESID 105 (Y): 0.990 -0.055 -1.485 0.101 0.182 0.361 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 100 Average Difference: -0.763 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 112 Average Difference: 0.084 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.488 ppm Count: 103 Average Difference: -0.449 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 103 Average Difference: -0.335 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 94 Average Difference: 0.405 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 100 Average Difference: -0.046 +/- 0.473 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.647 -0.094 RESID 3 (S): C 173.408 173.408 174.909 -1.501 RESID 3 (S): CA 58.273 58.273 57.122 1.151 RESID 3 (S): CB 63.940 63.940 64.686 -0.746 RESID 4 (N): N 120.235 120.235 118.486 1.749 RESID 4 (N): HA 5.217 5.217 4.998 0.219 RESID 4 (N): C 176.243 176.243 174.990 1.253 RESID 4 (N): CA 53.044 53.044 53.539 -0.495 RESID 4 (N): CB 38.732 38.732 38.404 0.328 RESID 4 (N): H 8.774 8.774 8.764 0.010 RESID 5 (V): N 122.554 122.554 120.152 2.402 RESID 5 (V): HA 3.769 3.769 4.164 -0.395 RESID 5 (V): C 177.223 177.223 175.463 1.760 RESID 5 (V): CA 65.811 65.811 62.531 3.280 RESID 5 (V): CB 30.874 30.874 32.899 -2.025 RESID 5 (V): H 8.315 8.315 7.093 1.222 RESID 6 (T): N 118.503 118.503 115.779 2.724 RESID 6 (T): HA 4.678 4.678 4.510 0.168 RESID 6 (T): C 174.350 174.350 173.698 0.652 RESID 6 (T): CA 60.560 60.560 61.361 -0.801 RESID 6 (T): CB 69.833 69.833 69.728 0.104 RESID 6 (T): H 9.394 9.394 8.372 1.022 RESID 7 (N): N 120.872 120.872 118.918 1.954 RESID 7 (N): HA 4.556 4.556 4.590 -0.034 RESID 7 (N): C 176.866 176.866 175.053 1.813 RESID 7 (N): CA 51.897 51.897 52.566 -0.669 RESID 7 (N): CB 38.082 38.082 38.253 -0.171 RESID 7 (N): H 7.976 7.976 8.066 -0.090 RESID 8 (K): N 121.728 121.728 120.118 1.610 RESID 8 (K): HA 4.256 4.256 4.312 -0.056 RESID 8 (K): C 180.142 180.142 176.545 3.597 RESID 8 (K): CA 58.200 58.200 56.676 1.524 RESID 8 (K): CB 32.292 32.292 32.858 -0.566 RESID 8 (K): H 8.572 8.572 8.117 0.455 RESID 9 (T): N 110.858 110.858 113.538 -2.680 RESID 9 (T): HA 4.463 4.463 4.373 0.090 RESID 9 (T): C 174.485 174.485 173.707 0.778 RESID 9 (T): CA 61.246 61.246 60.770 0.475 RESID 9 (T): CB 69.039 69.039 69.280 -0.241 RESID 9 (T): H 8.691 8.691 8.473 0.218 RESID 10 (D): N 121.014 121.014 123.833 -2.819 RESID 10 (D): HA 4.825 4.825 4.753 0.072 RESID 10 (D): C 173.946 173.946 176.112 -2.166 RESID 10 (D): CA 52.564 52.564 53.484 -0.921 RESID 10 (D): CB 39.601 39.601 41.007 -1.406 RESID 10 (D): H 7.907 7.907 7.848 0.059 RESID 11 (P): HA 4.155 4.155 4.333 -0.178 RESID 11 (P): C 178.421 178.421 176.646 1.775 RESID 11 (P): CA 66.241 66.241 64.712 1.529 RESID 11 (P): CB 32.198 32.198 32.046 0.152 RESID 12 (R): N 116.361 116.361 115.181 1.180 RESID 12 (R): HA 4.092 4.092 4.508 -0.416 RESID 12 (R): C 180.446 180.446 176.667 3.779 RESID 12 (R): CA 59.535 59.535 57.505 2.030 RESID 12 (R): CB 29.250 29.250 30.959 -1.710 RESID 12 (R): H 7.940 7.940 8.070 -0.130 RESID 13 (S): N 119.379 119.379 116.200 3.179 RESID 13 (S): HA 4.052 4.052 4.459 -0.407 RESID 13 (S): C 178.762 178.762 175.514 3.248 RESID 13 (S): CA 61.529 61.529 61.671 -0.142 RESID 13 (S): CB 61.778 61.778 63.295 -1.517 RESID 13 (S): H 8.143 8.143 8.291 -0.148 RESID 14 (M): N 120.327 120.327 113.330 6.997 RESID 14 (M): HA 4.097 4.097 4.527 -0.430 RESID 14 (M): C 178.576 178.576 175.623 2.953 RESID 14 (M): CA 58.293 58.293 56.979 1.314 RESID 14 (M): CB 31.813 31.813 33.069 -1.256 RESID 14 (M): H 8.238 8.238 7.555 0.683 RESID 15 (N): N 115.378 115.378 117.846 -2.468 RESID 15 (N): HA 4.625 4.625 4.843 -0.218 RESID 15 (N): C 172.556 172.556 176.702 -4.146 RESID 15 (N): CA 54.029 54.029 54.558 -0.529 RESID 15 (N): CB 38.650 38.650 40.883 -2.233 RESID 15 (N): H 7.968 7.968 7.696 0.272 RESID 16 (S): N 106.215 106.215 115.280 -9.065 RESID 16 (S): HA 4.495 4.495 4.631 -0.136 RESID 16 (S): C 172.121 172.121 173.813 -1.692 RESID 16 (S): CA 56.785 56.785 59.190 -2.405 RESID 16 (S): CB 63.428 63.428 63.661 -0.233 RESID 16 (S): H 7.253 7.253 7.933 -0.680 RESID 17 (R): N 123.348 123.348 122.795 0.553 RESID 17 (R): HA 5.592 5.592 5.284 0.308 RESID 17 (R): C 174.491 174.491 174.638 -0.147 RESID 17 (R): CA 54.379 54.379 55.395 -1.016 RESID 17 (R): CB 32.909 32.909 33.284 -0.375 RESID 17 (R): H 7.405 7.405 7.544 -0.139 RESID 18 (V): N 122.328 122.328 122.945 -0.617 RESID 18 (V): HA 4.709 4.709 4.520 0.189 RESID 18 (V): C 174.863 174.863 174.153 0.710 RESID 18 (V): CA 60.657 60.657 61.285 -0.628 RESID 18 (V): CB 34.302 34.302 35.351 -1.049 RESID 18 (V): H 9.260 9.260 9.024 0.236 RESID 19 (F): N 126.010 126.010 128.895 -2.885 RESID 19 (F): HA 4.466 4.466 4.303 0.163 RESID 19 (F): C 171.967 171.967 173.487 -1.520 RESID 19 (F): CA 57.109 57.109 55.298 1.811 RESID 19 (F): CB 41.023 41.023 41.218 -0.195 RESID 19 (F): H 9.159 9.159 9.206 -0.047 RESID 20 (I): N 126.422 126.422 127.817 -1.395 RESID 20 (I): HA 3.861 3.861 4.098 -0.237 RESID 20 (I): C 173.050 173.050 174.414 -1.364 RESID 20 (I): CA 59.348 59.348 59.975 -0.627 RESID 20 (I): CB 39.200 39.200 38.173 1.027 RESID 20 (I): H 7.716 7.716 8.442 -0.726 RESID 21 (G): N 113.182 113.182 110.946 2.236 RESID 21 (G): C 173.769 173.769 173.810 -0.041 RESID 21 (G): CA 43.860 43.860 43.057 0.803 RESID 21 (G): H 8.550 8.550 7.891 0.659 RESID 22 (N): N 116.072 116.072 115.270 0.802 RESID 22 (N): HA 4.347 4.347 4.319 0.028 RESID 22 (N): C 174.205 174.205 174.018 0.187 RESID 22 (N): CA 53.433 53.433 53.777 -0.344 RESID 22 (N): CB 38.826 38.826 38.131 0.695 RESID 22 (N): H 7.291 7.291 8.552 -1.261 RESID 23 (L): N 118.873 118.873 118.311 0.562 RESID 23 (L): HA 3.928 3.928 4.652 -0.724 RESID 23 (L): C 176.551 176.551 176.323 0.228 RESID 23 (L): CA 52.665 52.665 53.395 -0.730 RESID 23 (L): CB 44.349 44.349 44.231 0.118 RESID 23 (L): H 7.279 7.279 7.837 -0.558 RESID 24 (N): N 124.260 124.260 122.413 1.847 RESID 24 (N): HA 4.759 4.759 4.469 0.290 RESID 24 (N): C 175.831 175.831 175.352 0.479 RESID 24 (N): CA 51.640 51.640 55.256 -3.616 RESID 24 (N): CB 35.555 35.555 38.492 -2.937 RESID 24 (N): H 9.075 9.075 8.760 0.315 RESID 25 (T): N 118.101 118.101 106.640 11.461 RESID 25 (T): HA 4.377 4.377 4.113 0.264 RESID 25 (T): C 175.286 175.286 173.902 1.384 RESID 25 (T): CA 63.324 63.324 63.389 -0.065 RESID 25 (T): CB 67.439 67.439 67.466 -0.027 RESID 25 (T): H 8.226 8.226 8.027 0.199 RESID 26 (L): N 121.285 121.285 117.188 4.097 RESID 26 (L): HA 4.311 4.311 4.424 -0.113 RESID 26 (L): C 178.244 178.244 176.813 1.431 RESID 26 (L): CA 57.314 57.314 56.320 0.994 RESID 26 (L): CB 41.328 41.328 42.352 -1.024 RESID 26 (L): H 7.670 7.670 7.736 -0.066 RESID 27 (V): N 114.562 114.562 116.118 -1.556 RESID 27 (V): HA 4.047 4.047 4.245 -0.198 RESID 27 (V): C 175.200 175.200 175.389 -0.189 RESID 27 (V): CA 63.031 63.031 62.837 0.194 RESID 27 (V): CB 35.182 35.182 33.104 2.078 RESID 27 (V): H 6.790 6.790 7.570 -0.780 RESID 28 (V): N 121.996 121.996 120.707 1.289 RESID 28 (V): HA 3.859 3.859 4.173 -0.314 RESID 28 (V): C 174.352 174.352 174.881 -0.529 RESID 28 (V): CA 63.192 63.192 62.046 1.146 RESID 28 (V): CB 31.941 31.941 32.646 -0.705 RESID 28 (V): H 8.276 8.276 7.830 0.446 RESID 29 (K): N 124.228 124.228 125.024 -0.796 RESID 29 (K): HA 4.602 4.602 4.729 -0.127 RESID 29 (K): C 177.959 177.959 177.377 0.582 RESID 29 (K): CA 53.646 53.646 54.605 -0.959 RESID 29 (K): CB 34.395 34.395 35.492 -1.097 RESID 29 (K): H 8.925 8.925 8.154 0.771 RESID 30 (K): N 123.350 123.350 120.768 2.582 RESID 30 (K): HA 3.654 3.654 3.982 -0.328 RESID 30 (K): C 177.639 177.639 176.821 0.818 RESID 30 (K): CA 61.400 61.400 58.846 2.554 RESID 30 (K): CB 32.649 32.649 31.909 0.740 RESID 30 (K): H 8.993 8.993 8.670 0.323 RESID 31 (S): N 111.465 111.465 113.534 -2.069 RESID 31 (S): HA 4.167 4.167 4.629 -0.462 RESID 31 (S): C 177.617 177.617 174.388 3.229 RESID 31 (S): CA 61.389 61.389 58.879 2.510 RESID 31 (S): CB 61.533 61.533 63.387 -1.854 RESID 31 (S): H 8.669 8.669 8.157 0.512 RESID 32 (D): N 122.187 122.187 122.153 0.034 RESID 32 (D): HA 4.520 4.520 4.828 -0.308 RESID 32 (D): C 178.194 178.194 178.193 0.001 RESID 32 (D): CA 57.188 57.188 56.010 1.179 RESID 32 (D): CB 41.847 41.847 41.990 -0.143 RESID 32 (D): H 7.141 7.141 8.164 -1.023 RESID 33 (V): N 120.138 120.138 120.336 -0.198 RESID 33 (V): HA 3.461 3.461 3.955 -0.494 RESID 33 (V): C 178.624 178.624 176.734 1.890 RESID 33 (V): CA 67.374 67.374 66.880 0.494 RESID 33 (V): CB 31.285 31.285 31.630 -0.345 RESID 33 (V): H 7.956 7.956 8.225 -0.269 RESID 34 (E): N 118.717 118.717 116.355 2.362 RESID 34 (E): HA 3.754 3.754 4.193 -0.439 RESID 34 (E): C 178.701 178.701 176.049 2.652 RESID 34 (E): CA 60.505 60.505 57.568 2.937 RESID 34 (E): CB 29.344 29.344 28.948 0.396 RESID 34 (E): H 8.637 8.637 8.406 0.231 RESID 35 (A): N 121.541 121.541 120.162 1.379 RESID 35 (A): HA 4.149 4.149 4.484 -0.335 RESID 35 (A): C 180.483 180.483 177.602 2.881 RESID 35 (A): CA 55.516 55.516 53.120 2.396 RESID 35 (A): CB 18.048 18.048 19.721 -1.673 RESID 35 (A): H 7.823 7.823 7.987 -0.164 RESID 36 (I): N 117.449 117.449 117.161 0.288 RESID 36 (I): HA 3.663 3.663 4.134 -0.471 RESID 36 (I): C 178.665 178.665 176.279 2.386 RESID 36 (I): CA 64.811 64.811 62.639 2.172 RESID 36 (I): CB 39.790 39.790 39.635 0.155 RESID 36 (I): H 7.773 7.773 7.592 0.181 RESID 37 (F): N 113.524 113.524 117.490 -3.966 RESID 37 (F): HA 4.358 4.358 4.970 -0.612 RESID 37 (F): C 179.593 179.593 177.378 2.215 RESID 37 (F): CA 62.680 62.680 59.224 3.456 RESID 37 (F): CB 37.210 37.210 40.480 -3.270 RESID 37 (F): H 8.566 8.566 8.316 0.250 RESID 38 (S): N 122.025 122.025 115.215 6.810 RESID 38 (S): HA 4.821 4.821 4.745 0.076 RESID 38 (S): C 175.439 175.439 175.407 0.032 RESID 38 (S): CA 61.519 61.519 59.747 1.772 RESID 38 (S): CB 62.765 62.765 62.824 -0.059 RESID 38 (S): H 8.834 8.834 8.541 0.293 RESID 39 (K): N 119.387 119.387 117.787 1.600 RESID 39 (K): HA 3.961 3.961 4.085 -0.124 RESID 39 (K): C 177.064 177.064 176.316 0.748 RESID 39 (K): CA 58.279 58.279 57.573 0.706 RESID 39 (K): CB 31.586 31.586 31.611 -0.025 RESID 39 (K): H 7.054 7.054 8.038 -0.984 RESID 40 (Y): N 114.433 114.433 118.665 -4.232 RESID 40 (Y): HA 4.277 4.277 4.603 -0.326 RESID 40 (Y): C 174.842 174.842 174.983 -0.141 RESID 40 (Y): CA 58.850 58.850 57.874 0.976 RESID 40 (Y): CB 38.427 38.427 40.045 -1.618 RESID 40 (Y): H 6.956 6.956 7.476 -0.520 RESID 41 (G): N 106.514 106.514 103.823 2.691 RESID 41 (G): C 170.573 170.573 171.799 -1.226 RESID 41 (G): CA 44.556 44.556 44.817 -0.261 RESID 41 (G): H 7.428 7.428 7.395 0.033 RESID 42 (K): N 117.788 117.788 121.986 -4.198 RESID 42 (K): HA 4.197 4.197 4.362 -0.165 RESID 42 (K): C 176.536 176.536 176.075 0.461 RESID 42 (K): CA 57.136 57.136 56.483 0.654 RESID 42 (K): CB 32.967 32.967 32.707 0.260 RESID 42 (K): H 8.034 8.034 8.480 -0.446 RESID 43 (I): N 127.104 127.104 127.561 -0.457 RESID 43 (I): HA 4.024 4.024 4.470 -0.446 RESID 43 (I): C 176.993 176.993 176.703 0.290 RESID 43 (I): CA 61.380 61.380 61.912 -0.532 RESID 43 (I): CB 38.913 38.913 38.542 0.371 RESID 43 (I): H 8.711 8.711 8.672 0.039 RESID 44 (V): N 121.993 121.993 121.655 0.338 RESID 44 (V): HA 4.364 4.364 4.532 -0.168 RESID 44 (V): C 176.853 176.853 175.282 1.571 RESID 44 (V): CA 61.858 61.858 61.111 0.747 RESID 44 (V): CB 32.552 32.552 33.417 -0.865 RESID 44 (V): H 8.711 8.711 8.823 -0.112 RESID 45 (G): N 109.507 109.507 107.239 2.268 RESID 45 (G): C 171.266 171.266 172.044 -0.778 RESID 45 (G): CA 45.009 45.009 45.586 -0.577 RESID 45 (G): H 7.530 7.530 7.566 -0.036 RESID 46 (C): N 124.546 124.546 117.381 7.165 RESID 46 (C): HA 5.031 5.031 5.456 -0.425 RESID 46 (C): C 172.073 172.073 172.352 -0.279 RESID 46 (C): CA 57.963 57.963 56.524 1.439 RESID 46 (C): CB 28.342 28.342 31.462 -3.119 RESID 46 (C): H 8.982 8.982 9.267 -0.285 RESID 47 (S): N 122.933 122.933 115.915 7.018 RESID 47 (S): HA 4.908 4.908 4.743 0.165 RESID 47 (S): C 171.849 171.849 172.048 -0.199 RESID 47 (S): CA 56.585 56.585 57.445 -0.860 RESID 47 (S): CB 65.733 65.733 65.143 0.590 RESID 47 (S): H 8.569 8.569 8.886 -0.317 RESID 48 (V): N 121.588 121.588 125.721 -4.133 RESID 48 (V): HA 4.138 4.138 4.232 -0.094 RESID 48 (V): C 173.991 173.991 174.868 -0.877 RESID 48 (V): CA 62.310 62.310 61.053 1.257 RESID 48 (V): CB 33.924 33.924 33.887 0.037 RESID 48 (V): H 8.565 8.565 8.405 0.160 RESID 49 (H): N 130.308 130.308 123.832 6.476 RESID 49 (H): HA 4.432 4.432 4.655 -0.223 RESID 49 (H): C 173.950 173.950 173.851 0.099 RESID 49 (H): CA 54.651 54.651 53.897 0.754 RESID 49 (H): CB 31.553 31.553 32.378 -0.825 RESID 49 (H): H 8.441 8.441 8.821 -0.380 RESID 50 (K): N 121.937 121.937 119.859 2.078 RESID 50 (K): HA 4.460 4.460 4.082 0.378 RESID 50 (K): C 175.528 175.528 177.291 -1.763 RESID 50 (K): CA 56.289 56.289 55.802 0.487 RESID 50 (K): CB 30.478 30.478 31.735 -1.257 RESID 50 (K): H 7.926 7.926 8.191 -0.265 RESID 51 (G): N 114.868 114.868 112.173 2.695 RESID 51 (G): C 174.253 174.253 173.030 1.223 RESID 51 (G): CA 45.520 45.520 46.266 -0.745 RESID 51 (G): H 8.644 8.644 8.775 -0.131 RESID 52 (F): N 112.790 112.790 115.140 -2.350 RESID 52 (F): HA 5.248 5.248 5.638 -0.390 RESID 52 (F): C 171.606 171.606 172.887 -1.281 RESID 52 (F): CA 55.230 55.230 54.337 0.893 RESID 52 (F): CB 41.045 41.045 41.411 -0.366 RESID 52 (F): H 7.005 7.005 7.231 -0.226 RESID 53 (A): N 119.858 119.858 119.550 0.308 RESID 53 (A): HA 4.835 4.835 5.066 -0.231 RESID 53 (A): C 173.030 173.030 174.611 -1.581 RESID 53 (A): CA 50.346 50.346 50.944 -0.598 RESID 53 (A): CB 24.733 24.733 22.590 2.143 RESID 53 (A): H 8.724 8.724 8.605 0.119 RESID 54 (F): N 112.158 112.158 116.353 -4.195 RESID 54 (F): HA 5.580 5.580 5.676 -0.096 RESID 54 (F): C 175.765 175.765 174.157 1.608 RESID 54 (F): CA 56.604 56.604 57.006 -0.402 RESID 54 (F): CB 44.294 44.294 44.478 -0.184 RESID 54 (F): H 8.764 8.764 9.170 -0.406 RESID 55 (V): N 118.628 118.628 121.326 -2.698 RESID 55 (V): HA 4.212 4.212 4.496 -0.284 RESID 55 (V): C 172.807 172.807 173.685 -0.878 RESID 55 (V): CA 61.877 61.877 61.083 0.794 RESID 55 (V): CB 34.953 34.953 35.845 -0.892 RESID 55 (V): H 8.310 8.310 8.960 -0.650 RESID 56 (Q): N 128.402 128.402 124.524 3.878 RESID 56 (Q): HA 4.565 4.565 4.775 -0.210 RESID 56 (Q): C 173.894 173.894 174.209 -0.315 RESID 56 (Q): CA 54.213 54.213 53.931 0.282 RESID 56 (Q): CB 32.106 32.106 31.784 0.322 RESID 56 (Q): H 9.253 9.253 8.922 0.331 RESID 57 (Y): N 127.617 127.617 124.291 3.326 RESID 57 (Y): HA 5.281 5.281 5.376 -0.095 RESID 57 (Y): C 175.610 175.610 176.872 -1.262 RESID 57 (Y): CA 58.691 58.691 56.579 2.112 RESID 57 (Y): CB 40.069 40.069 40.972 -0.903 RESID 57 (Y): H 8.919 8.919 9.015 -0.096 RESID 58 (V): N 116.705 116.705 118.756 -2.051 RESID 58 (V): HA 4.113 4.113 3.878 0.235 RESID 58 (V): C 175.860 175.860 175.710 0.150 RESID 58 (V): CA 64.029 64.029 64.492 -0.463 RESID 58 (V): CB 33.049 33.049 32.227 0.821 RESID 58 (V): H 9.458 9.458 8.801 0.657 RESID 59 (N): N 112.563 112.563 113.643 -1.080 RESID 59 (N): HA 5.150 5.150 4.841 0.309 RESID 59 (N): C 174.483 174.483 174.452 0.031 RESID 59 (N): CA 51.952 51.952 52.342 -0.390 RESID 59 (N): CB 42.177 42.177 40.133 2.045 RESID 59 (N): H 7.230 7.230 7.425 -0.195 RESID 60 (E): N 124.320 124.320 119.665 4.655 RESID 60 (E): HA 4.315 4.315 4.208 0.107 RESID 60 (E): C 178.202 178.202 177.883 0.319 RESID 60 (E): CA 58.781 58.781 59.498 -0.717 RESID 60 (E): CB 30.378 30.378 29.743 0.635 RESID 60 (E): H 8.807 8.807 8.924 -0.117 RESID 61 (R): N 118.347 118.347 119.025 -0.678 RESID 61 (R): HA 3.990 3.990 4.053 -0.063 RESID 61 (R): C 179.341 179.341 178.453 0.888 RESID 61 (R): CA 59.467 59.467 58.512 0.955 RESID 61 (R): CB 29.401 29.401 29.777 -0.376 RESID 61 (R): H 8.620 8.620 8.330 0.290 RESID 62 (N): N 118.085 118.085 117.654 0.431 RESID 62 (N): HA 4.277 4.277 4.308 -0.031 RESID 62 (N): C 174.852 174.852 176.714 -1.862 RESID 62 (N): CA 56.465 56.465 56.305 0.160 RESID 62 (N): CB 39.007 39.007 38.111 0.896 RESID 62 (N): H 7.781 7.781 7.850 -0.069 RESID 63 (A): N 119.580 119.580 123.429 -3.849 RESID 63 (A): HA 3.748 3.748 4.404 -0.656 RESID 63 (A): C 178.862 178.862 179.205 -0.343 RESID 63 (A): CA 54.961 54.961 55.062 -0.101 RESID 63 (A): CB 18.541 18.541 18.769 -0.228 RESID 63 (A): H 6.775 6.775 7.452 -0.677 RESID 64 (R): N 114.991 114.991 118.345 -3.354 RESID 64 (R): HA 3.840 3.840 4.151 -0.311 RESID 64 (R): C 179.776 179.776 178.604 1.172 RESID 64 (R): CA 60.182 60.182 58.953 1.229 RESID 64 (R): CB 29.247 29.247 30.272 -1.025 RESID 64 (R): H 8.737 8.737 8.192 0.545 RESID 65 (A): N 123.698 123.698 121.773 1.925 RESID 65 (A): HA 4.127 4.127 4.261 -0.134 RESID 65 (A): C 179.561 179.561 178.384 1.177 RESID 65 (A): CA 54.948 54.948 54.492 0.456 RESID 65 (A): CB 17.891 17.891 18.356 -0.465 RESID 65 (A): H 7.820 7.820 7.558 0.262 RESID 66 (A): N 123.811 123.811 120.187 3.624 RESID 66 (A): HA 2.067 2.067 3.734 -1.667 RESID 66 (A): C 179.260 179.260 179.426 -0.166 RESID 66 (A): CA 54.309 54.309 54.465 -0.156 RESID 66 (A): CB 19.308 19.308 19.102 0.206 RESID 66 (A): H 7.538 7.538 7.406 0.132 RESID 67 (V): N 116.571 116.571 118.281 -1.710 RESID 67 (V): HA 3.355 3.355 3.699 -0.344 RESID 67 (V): C 177.744 177.744 177.481 0.263 RESID 67 (V): CA 66.530 66.530 66.762 -0.232 RESID 67 (V): CB 31.967 31.967 31.669 0.298 RESID 67 (V): H 7.612 7.612 8.375 -0.763 RESID 68 (A): N 118.239 118.239 120.248 -2.009 RESID 68 (A): HA 4.121 4.121 4.318 -0.197 RESID 68 (A): C 180.749 180.749 178.151 2.598 RESID 68 (A): CA 54.352 54.352 53.458 0.894 RESID 68 (A): CB 18.097 18.097 18.703 -0.606 RESID 68 (A): H 7.549 7.549 7.532 0.017 RESID 69 (G): N 103.748 103.748 105.223 -1.475 RESID 69 (G): C 175.627 175.627 174.932 0.695 RESID 69 (G): CA 46.086 46.086 45.047 1.038 RESID 69 (G): H 8.135 8.135 7.316 0.819 RESID 70 (E): N 114.571 114.571 116.241 -1.670 RESID 70 (E): HA 4.632 4.632 4.380 0.252 RESID 70 (E): C 176.392 176.392 175.033 1.359 RESID 70 (E): CA 55.198 55.198 55.904 -0.706 RESID 70 (E): CB 31.372 31.372 31.935 -0.563 RESID 70 (E): H 7.653 7.653 7.585 0.068 RESID 71 (D): N 118.127 118.127 121.164 -3.037 RESID 71 (D): HA 4.285 4.285 4.357 -0.072 RESID 71 (D): C 178.699 178.699 177.045 1.654 RESID 71 (D): CA 57.542 57.542 56.028 1.514 RESID 71 (D): CB 41.370 41.370 40.181 1.189 RESID 71 (D): H 8.026 8.026 7.595 0.431 RESID 72 (G): N 114.353 114.353 113.716 0.637 RESID 72 (G): C 173.792 173.792 174.385 -0.593 RESID 72 (G): CA 45.759 45.759 45.120 0.639 RESID 72 (G): H 8.292 8.292 8.111 0.181 RESID 73 (R): N 121.996 121.996 119.382 2.614 RESID 73 (R): HA 4.186 4.186 4.433 -0.247 RESID 73 (R): C 175.188 175.188 174.843 0.345 RESID 73 (R): CA 56.476 56.476 55.084 1.392 RESID 73 (R): CB 31.319 31.319 31.208 0.111 RESID 73 (R): H 7.981 7.981 8.056 -0.075 RESID 74 (M): N 125.120 125.120 120.592 4.528 RESID 74 (M): HA 4.795 4.795 4.767 0.028 RESID 74 (M): C 175.727 175.727 174.907 0.820 RESID 74 (M): CA 55.054 55.054 54.627 0.427 RESID 74 (M): CB 33.076 33.076 34.450 -1.374 RESID 74 (M): H 8.710 8.710 8.319 0.391 RESID 75 (I): N 127.530 127.530 125.693 1.837 RESID 75 (I): HA 4.387 4.387 4.433 -0.046 RESID 75 (I): C 175.277 175.277 175.630 -0.353 RESID 75 (I): CA 59.731 59.731 60.596 -0.865 RESID 75 (I): CB 40.407 40.407 41.432 -1.025 RESID 75 (I): H 8.583 8.583 8.871 -0.288 RESID 76 (A): N 132.166 132.166 130.064 2.102 RESID 76 (A): HA 4.032 4.032 3.993 0.039 RESID 76 (A): C 177.206 177.206 177.725 -0.519 RESID 76 (A): CA 52.872 52.872 53.239 -0.367 RESID 76 (A): CB 17.248 17.248 17.351 -0.103 RESID 76 (A): H 9.540 9.540 9.037 0.503 RESID 77 (G): N 101.685 101.685 102.823 -1.138 RESID 77 (G): C 174.206 174.206 173.895 0.311 RESID 77 (G): CA 45.767 45.767 44.879 0.888 RESID 77 (G): H 8.446 8.446 8.353 0.093 RESID 78 (Q): N 118.947 118.947 120.037 -1.090 RESID 78 (Q): HA 4.731 4.731 4.660 0.071 RESID 78 (Q): C 174.047 174.047 174.806 -0.759 RESID 78 (Q): CA 54.261 54.261 54.428 -0.167 RESID 78 (Q): CB 32.104 32.104 31.825 0.280 RESID 78 (Q): H 7.708 7.708 8.113 -0.405 RESID 79 (V): N 123.383 123.383 126.647 -3.264 RESID 79 (V): HA 4.014 4.014 4.466 -0.452 RESID 79 (V): C 176.348 176.348 176.344 0.004 RESID 79 (V): CA 62.668 62.668 63.670 -1.002 RESID 79 (V): CB 32.129 32.129 32.262 -0.133 RESID 79 (V): H 8.570 8.570 8.532 0.038 RESID 80 (L): N 128.544 128.544 126.561 1.983 RESID 80 (L): HA 4.308 4.308 4.690 -0.382 RESID 80 (L): C 176.522 176.522 176.164 0.358 RESID 80 (L): CA 55.901 55.901 53.365 2.536 RESID 80 (L): CB 42.899 42.899 43.984 -1.085 RESID 80 (L): H 9.002 9.002 8.472 0.530 RESID 81 (D): N 124.135 124.135 121.744 2.391 RESID 81 (D): HA 5.221 5.221 5.263 -0.042 RESID 81 (D): C 174.660 174.660 174.766 -0.106 RESID 81 (D): CA 52.987 52.987 53.170 -0.183 RESID 81 (D): CB 42.767 42.767 42.784 -0.017 RESID 81 (D): H 7.718 7.718 8.332 -0.614 RESID 82 (I): N 123.344 123.344 125.282 -1.938 RESID 82 (I): HA 5.397 5.397 4.810 0.587 RESID 82 (I): C 174.521 174.521 174.572 -0.051 RESID 82 (I): CA 59.134 59.134 59.827 -0.693 RESID 82 (I): CB 40.967 40.967 40.797 0.169 RESID 82 (I): H 9.071 9.071 8.841 0.230 RESID 83 (N): N 116.447 116.447 121.885 -5.438 RESID 83 (N): HA 4.842 4.842 5.019 -0.177 RESID 83 (N): C 174.566 174.566 173.803 0.763 RESID 83 (N): CA 53.128 53.128 52.093 1.035 RESID 83 (N): CB 43.074 43.074 42.529 0.545 RESID 83 (N): H 8.494 8.494 8.785 -0.291 RESID 84 (L): N 123.786 123.786 124.337 -0.551 RESID 84 (L): HA 4.720 4.720 4.347 0.373 RESID 84 (L): C 180.969 180.969 177.981 2.988 RESID 84 (L): CA 56.357 56.357 55.972 0.385 RESID 84 (L): CB 41.319 41.319 42.342 -1.023 RESID 84 (L): H 9.414 9.414 8.883 0.531 RESID 85 (A): N 127.577 127.577 129.124 -1.547 RESID 85 (A): HA 4.048 4.048 4.274 -0.226 RESID 85 (A): C 177.932 177.932 176.601 1.331 RESID 85 (A): CA 56.349 56.349 54.409 1.940 RESID 85 (A): CB 17.987 17.987 19.028 -1.041 RESID 85 (A): H 9.279 9.279 8.240 1.039 RESID 86 (A): N 116.071 116.071 116.900 -0.829 RESID 86 (A): HA 4.411 4.411 4.405 0.006 RESID 86 (A): C 176.153 176.153 176.510 -0.357 RESID 86 (A): CA 51.729 51.729 52.051 -0.322 RESID 86 (A): CB 19.310 19.310 19.605 -0.295 RESID 86 (A): H 8.687 8.687 8.039 0.648 RESID 87 (E): N 118.959 118.959 119.730 -0.771 RESID 87 (E): HA 4.736 4.736 4.644 0.092 RESID 87 (E): C 171.677 171.677 173.769 -2.092 RESID 87 (E): CA 53.172 53.172 53.261 -0.090 RESID 87 (E): CB 29.973 29.973 30.165 -0.192 RESID 87 (E): H 7.901 7.901 7.792 0.109 RESID 88 (P): HA 4.343 4.343 4.474 -0.131 RESID 88 (P): C 177.303 177.303 177.727 -0.424 RESID 88 (P): CA 62.918 62.918 63.035 -0.117 RESID 88 (P): CB 31.898 31.898 32.360 -0.462 RESID 89 (K): N 121.298 121.298 123.411 -2.113 RESID 89 (K): HA 4.227 4.227 4.082 0.145 RESID 89 (K): C 177.690 177.690 176.761 0.929 RESID 89 (K): CA 56.802 56.802 58.231 -1.429 RESID 89 (K): CB 33.504 33.504 32.248 1.256 RESID 89 (K): H 7.973 7.973 8.480 -0.507 RESID 90 (V): N 120.788 120.788 116.306 4.482 RESID 90 (V): HA 3.929 3.929 4.123 -0.194 RESID 90 (V): C 176.170 176.170 175.958 0.212 RESID 90 (V): CA 63.217 63.217 62.486 0.731 RESID 90 (V): CB 32.346 32.346 33.709 -1.363 RESID 90 (V): H 8.216 8.216 7.850 0.366 RESID 91 (N): N 119.438 119.438 118.264 1.174 RESID 91 (N): HA 4.659 4.659 4.891 -0.232 RESID 91 (N): C 175.173 175.173 175.804 -0.631 RESID 91 (N): CA 53.037 53.037 52.875 0.162 RESID 91 (N): CB 38.167 38.167 40.067 -1.900 RESID 91 (N): H 8.451 8.451 8.164 0.287 RESID 92 (R): N 120.958 120.958 120.054 0.904 RESID 92 (R): HA 4.237 4.237 4.017 0.220 RESID 92 (R): C 177.002 177.002 176.056 0.946 RESID 92 (R): CA 56.644 56.644 57.763 -1.119 RESID 92 (R): CB 30.526 30.526 29.690 0.836 RESID 92 (R): H 7.978 7.978 8.415 -0.437 RESID 93 (G): N 110.275 110.275 106.576 3.699 RESID 93 (G): C 174.246 174.246 173.794 0.452 RESID 93 (G): CA 45.384 45.384 44.814 0.570 RESID 93 (G): H 8.604 8.604 7.966 0.638 RESID 94 (K): N 120.750 120.750 119.450 1.300 RESID 94 (K): HA 4.297 4.297 4.423 -0.126 RESID 94 (K): C 176.525 176.525 175.188 1.337 RESID 94 (K): CA 56.044 56.044 56.718 -0.674 RESID 94 (K): CB 33.025 33.025 33.287 -0.262 RESID 94 (K): H 8.113 8.113 8.603 -0.490 RESID 95 (A): N 124.912 124.912 120.701 4.211 RESID 95 (A): HA 4.299 4.299 4.907 -0.608 RESID 95 (A): C 178.325 178.325 176.934 1.391 RESID 95 (A): CA 52.752 52.752 51.553 1.199 RESID 95 (A): CB 19.140 19.140 20.740 -1.600 RESID 95 (A): H 8.367 8.367 7.505 0.862 RESID 96 (G): N 108.328 108.328 107.348 0.980 RESID 96 (G): C 174.096 174.096 174.364 -0.268 RESID 96 (G): CA 45.241 45.241 45.228 0.013 RESID 96 (G): H 8.390 8.390 8.646 -0.256 RESID 97 (V): N 119.774 119.774 119.485 0.289 RESID 97 (V): HA 4.077 4.077 4.126 -0.049 RESID 97 (V): C 176.156 176.156 175.797 0.359 RESID 97 (V): CA 62.299 62.299 62.428 -0.129 RESID 97 (V): CB 32.854 32.854 32.754 0.100 RESID 97 (V): H 7.925 7.925 7.488 0.437 RESID 98 (K): N 126.024 126.024 123.556 2.468 RESID 98 (K): HA 4.326 4.326 4.561 -0.235 RESID 98 (K): C 176.427 176.427 175.935 0.492 RESID 98 (K): CA 56.101 56.101 55.854 0.247 RESID 98 (K): CB 33.061 33.061 32.332 0.729 RESID 98 (K): H 8.473 8.473 8.415 0.058 RESID 99 (R): N 123.644 123.644 118.738 4.906 RESID 99 (R): HA 4.379 4.379 4.584 -0.205 RESID 99 (R): C 176.231 176.231 176.095 0.136 RESID 99 (R): CA 55.932 55.932 54.649 1.283 RESID 99 (R): CB 31.267 31.267 31.587 -0.320 RESID 99 (R): H 8.464 8.464 7.498 0.966 RESID 100 (S): N 117.863 117.863 116.235 1.628 RESID 100 (S): HA 4.449 4.449 4.393 0.056 RESID 100 (S): C 174.556 174.556 175.260 -0.704 RESID 100 (S): CA 57.985 57.985 59.622 -1.637 RESID 100 (S): CB 64.167 64.167 63.256 0.911 RESID 100 (S): H 8.516 8.516 8.738 -0.222 RESID 101 (A): N 126.048 126.048 120.980 5.068 RESID 101 (A): HA 4.257 4.257 4.045 0.212 RESID 101 (A): C 178.047 178.047 176.641 1.406 RESID 101 (A): CA 53.348 53.348 53.524 -0.176 RESID 101 (A): CB 18.945 18.945 17.967 0.978 RESID 101 (A): H 8.538 8.538 7.979 0.559 RESID 102 (A): N 121.566 121.566 119.697 1.869 RESID 102 (A): HA 4.225 4.225 4.631 -0.406 RESID 102 (A): C 178.254 178.254 178.250 0.004 RESID 102 (A): CA 53.045 53.045 52.126 0.919 RESID 102 (A): CB 19.043 19.043 19.481 -0.438 RESID 102 (A): H 8.212 8.212 8.125 0.087 RESID 103 (E): N 118.735 118.735 118.918 -0.183 RESID 103 (E): HA 4.201 4.201 4.200 0.001 RESID 103 (E): C 176.516 176.516 176.883 -0.367 RESID 103 (E): CA 56.656 56.656 58.309 -1.653 RESID 103 (E): CB 30.227 30.227 28.961 1.266 RESID 103 (E): H 8.071 8.071 8.850 -0.779 RESID 104 (M): N 120.106 120.106 116.473 3.633 RESID 104 (M): HA 4.326 4.326 4.305 0.021 RESID 104 (M): C 175.862 175.862 175.177 0.685 RESID 104 (M): CA 55.939 55.939 55.538 0.401 RESID 104 (M): CB 32.999 32.999 33.130 -0.131 RESID 104 (M): H 8.073 8.073 7.938 0.135 RESID 105 (Y): N 120.285 120.285 116.281 4.004 RESID 105 (Y): HA 4.653 4.653 4.696 -0.043 RESID 105 (Y): C 175.319 175.319 176.716 -1.397 RESID 105 (Y): CA 57.595 57.595 57.618 -0.023 RESID 105 (Y): CB 38.939 38.939 39.329 -0.390 RESID 105 (Y): H 8.126 8.126 7.682 0.444 N HA C CA CB H RESID 4 (N): 1.749 0.219 1.253 -0.495 0.328 0.010 RESID 5 (V): 2.402 -0.395 1.760 3.280 -2.025 1.222 RESID 6 (T): 2.724 0.168 0.652 -0.801 0.104 1.022 RESID 7 (N): 1.954 -0.034 1.813 -0.669 -0.171 -0.090 RESID 8 (K): 1.610 -0.056 3.597 1.524 -0.566 0.455 RESID 9 (T): -2.680 0.090 0.778 0.475 -0.241 0.218 RESID 10 (D): -2.819 0.072 -2.166 -0.921 -1.406 0.059 RESID 11 (P): ----- -0.178 1.775 1.529 0.152 ----- RESID 12 (R): 1.180 -0.416 3.779 2.030 -1.710 -0.130 RESID 13 (S): 3.179 -0.407 3.248 -0.142 -1.517 -0.148 RESID 14 (M): 6.997 -0.430 2.953 1.314 -1.256 0.683 RESID 15 (N): -2.468 -0.218 -4.146 -0.529 -2.233 0.272 RESID 16 (S): -9.065 -0.136 -1.692 -2.405 -0.233 -0.680 RESID 17 (R): 0.553 0.308 -0.147 -1.016 -0.375 -0.139 RESID 18 (V): -0.617 0.189 0.710 -0.628 -1.049 0.236 RESID 19 (F): -2.885 0.163 -1.520 1.811 -0.195 -0.047 RESID 20 (I): -1.395 -0.237 -1.364 -0.627 1.027 -0.726 RESID 21 (G): 2.236 ----- -0.041 0.803 ----- 0.659 RESID 22 (N): 0.802 0.028 0.187 -0.344 0.695 -1.261 RESID 23 (L): 0.562 -0.724 0.228 -0.730 0.118 -0.558 RESID 24 (N): 1.847 0.290 0.479 -3.616 -2.937 0.315 RESID 25 (T): 11.461 0.264 1.384 -0.065 -0.027 0.199 RESID 26 (L): 4.097 -0.113 1.431 0.994 -1.024 -0.066 RESID 27 (V): -1.556 -0.198 -0.189 0.194 2.078 -0.780 RESID 28 (V): 1.289 -0.314 -0.529 1.146 -0.705 0.446 RESID 29 (K): -0.796 -0.127 0.582 -0.959 -1.097 0.771 RESID 30 (K): 2.582 -0.328 0.818 2.554 0.740 0.323 RESID 31 (S): -2.069 -0.462 3.229 2.510 -1.854 0.512 RESID 32 (D): 0.034 -0.308 0.001 1.179 -0.143 -1.023 RESID 33 (V): -0.198 -0.494 1.890 0.494 -0.345 -0.269 RESID 34 (E): 2.362 -0.439 2.652 2.937 0.396 0.231 RESID 35 (A): 1.379 -0.335 2.881 2.396 -1.673 -0.164 RESID 36 (I): 0.288 -0.471 2.386 2.172 0.155 0.181 RESID 37 (F): -3.966 -0.612 2.215 3.456 -3.270 0.250 RESID 38 (S): 6.810 0.076 0.032 1.772 -0.059 0.293 RESID 39 (K): 1.600 -0.124 0.748 0.706 -0.025 -0.984 RESID 40 (Y): -4.232 -0.326 -0.141 0.976 -1.618 -0.520 RESID 41 (G): 2.691 ----- -1.226 -0.261 ----- 0.033 RESID 42 (K): -4.198 -0.165 0.461 0.654 0.260 -0.446 RESID 43 (I): -0.457 -0.446 0.290 -0.532 0.371 0.039 RESID 44 (V): 0.338 -0.168 1.571 0.747 -0.865 -0.112 RESID 45 (G): 2.268 ----- -0.778 -0.577 ----- -0.036 RESID 46 (C): 7.165 -0.425 -0.279 1.439 -3.119 -0.285 RESID 47 (S): 7.018 0.165 -0.199 -0.860 0.590 -0.317 RESID 48 (V): -4.133 -0.094 -0.877 1.257 0.037 0.160 RESID 49 (H): 6.476 -0.223 0.099 0.754 -0.825 -0.380 RESID 50 (K): 2.078 0.378 -1.763 0.487 -1.257 -0.265 RESID 51 (G): 2.695 ----- 1.223 -0.745 ----- -0.131 RESID 52 (F): -2.350 -0.390 -1.281 0.893 -0.366 -0.226 RESID 53 (A): 0.308 -0.231 -1.581 -0.598 2.143 0.119 RESID 54 (F): -4.195 -0.096 1.608 -0.402 -0.184 -0.406 RESID 55 (V): -2.698 -0.284 -0.878 0.794 -0.892 -0.650 RESID 56 (Q): 3.878 -0.210 -0.315 0.282 0.322 0.331 RESID 57 (Y): 3.326 -0.095 -1.262 2.112 -0.903 -0.096 RESID 58 (V): -2.051 0.235 0.150 -0.463 0.821 0.657 RESID 59 (N): -1.080 0.309 0.031 -0.390 2.045 -0.195 RESID 60 (E): 4.655 0.107 0.319 -0.717 0.635 -0.117 RESID 61 (R): -0.678 -0.063 0.888 0.955 -0.376 0.290 RESID 62 (N): 0.431 -0.031 -1.862 0.160 0.896 -0.069 RESID 63 (A): -3.849 -0.656 -0.343 -0.101 -0.228 -0.677 RESID 64 (R): -3.354 -0.311 1.172 1.229 -1.025 0.545 RESID 65 (A): 1.925 -0.134 1.177 0.456 -0.465 0.262 RESID 66 (A): 3.624 -1.667 -0.166 -0.156 0.206 0.132 RESID 67 (V): -1.710 -0.344 0.263 -0.232 0.298 -0.763 RESID 68 (A): -2.009 -0.197 2.598 0.894 -0.606 0.017 RESID 69 (G): -1.475 ----- 0.695 1.038 ----- 0.819 RESID 70 (E): -1.670 0.252 1.359 -0.706 -0.563 0.068 RESID 71 (D): -3.037 -0.072 1.654 1.514 1.189 0.431 RESID 72 (G): 0.637 ----- -0.593 0.639 ----- 0.181 RESID 73 (R): 2.614 -0.247 0.345 1.392 0.111 -0.075 RESID 74 (M): 4.528 0.028 0.820 0.427 -1.374 0.391 RESID 75 (I): 1.837 -0.046 -0.353 -0.865 -1.025 -0.288 RESID 76 (A): 2.102 0.039 -0.519 -0.367 -0.103 0.503 RESID 77 (G): -1.138 ----- 0.311 0.888 ----- 0.093 RESID 78 (Q): -1.090 0.071 -0.759 -0.167 0.280 -0.405 RESID 79 (V): -3.264 -0.452 0.004 -1.002 -0.133 0.038 RESID 80 (L): 1.983 -0.382 0.358 2.536 -1.085 0.530 RESID 81 (D): 2.391 -0.042 -0.106 -0.183 -0.017 -0.614 RESID 82 (I): -1.938 0.587 -0.051 -0.693 0.169 0.230 RESID 83 (N): -5.438 -0.177 0.763 1.035 0.545 -0.291 RESID 84 (L): -0.551 0.373 2.988 0.385 -1.023 0.531 RESID 85 (A): -1.547 -0.226 1.331 1.940 -1.041 1.039 RESID 86 (A): -0.829 0.006 -0.357 -0.322 -0.295 0.648 RESID 87 (E): -0.771 0.092 -2.092 -0.090 -0.192 0.109 RESID 88 (P): ----- -0.131 -0.424 -0.117 -0.462 ----- RESID 89 (K): -2.113 0.145 0.929 -1.429 1.256 -0.507 RESID 90 (V): 4.482 -0.194 0.212 0.731 -1.363 0.366 RESID 91 (N): 1.174 -0.232 -0.631 0.162 -1.900 0.287 RESID 92 (R): 0.904 0.220 0.946 -1.119 0.836 -0.437 RESID 93 (G): 3.699 ----- 0.452 0.570 ----- 0.638 RESID 94 (K): 1.300 -0.126 1.337 -0.674 -0.262 -0.490 RESID 95 (A): 4.211 -0.608 1.391 1.199 -1.600 0.862 RESID 96 (G): 0.980 ----- -0.268 0.013 ----- -0.256 RESID 97 (V): 0.289 -0.049 0.359 -0.129 0.100 0.437 RESID 98 (K): 2.468 -0.235 0.492 0.247 0.729 0.058 RESID 99 (R): 4.906 -0.205 0.136 1.283 -0.320 0.966 RESID 100 (S): 1.628 0.056 -0.704 -1.637 0.911 -0.222 RESID 101 (A): 5.068 0.212 1.406 -0.176 0.978 0.559 RESID 102 (A): 1.869 -0.406 0.004 0.919 -0.438 0.087 RESID 103 (E): -0.183 0.001 -0.367 -1.653 1.266 -0.779 RESID 104 (M): 3.633 0.021 0.685 0.401 -0.131 0.135 RESID 105 (Y): 4.004 -0.043 -1.397 -0.023 -0.390 0.444 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 100 Average Difference: -0.727 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 112 Average Difference: 0.095 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.411 ppm Count: 103 Average Difference: -0.383 +/- 1.365 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 103 Average Difference: -0.354 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 94 Average Difference: 0.325 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 100 Average Difference: -0.043 +/- 0.484 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.471 0.082 RESID 3 (S): C 173.408 173.408 174.757 -1.349 RESID 3 (S): CA 58.273 58.273 58.078 0.195 RESID 3 (S): CB 63.940 63.940 64.386 -0.446 RESID 4 (N): N 120.235 120.235 118.892 1.343 RESID 4 (N): HA 5.217 5.217 4.572 0.645 RESID 4 (N): C 176.243 176.243 173.475 2.768 RESID 4 (N): CA 53.044 53.044 54.230 -1.186 RESID 4 (N): CB 38.732 38.732 37.999 0.733 RESID 4 (N): H 8.774 8.774 8.636 0.139 RESID 5 (V): N 122.554 122.554 118.072 4.482 RESID 5 (V): HA 3.769 3.769 4.276 -0.507 RESID 5 (V): C 177.223 177.223 175.078 2.145 RESID 5 (V): CA 65.811 65.811 61.658 4.153 RESID 5 (V): CB 30.874 30.874 34.416 -3.542 RESID 5 (V): H 8.315 8.315 7.552 0.763 RESID 6 (T): N 118.503 118.503 114.599 3.904 RESID 6 (T): HA 4.678 4.678 4.463 0.215 RESID 6 (T): C 174.350 174.350 173.413 0.937 RESID 6 (T): CA 60.560 60.560 61.188 -0.628 RESID 6 (T): CB 69.833 69.833 70.003 -0.170 RESID 6 (T): H 9.394 9.394 8.259 1.135 RESID 7 (N): N 120.872 120.872 119.555 1.317 RESID 7 (N): HA 4.556 4.556 4.609 -0.053 RESID 7 (N): C 176.866 176.866 174.017 2.849 RESID 7 (N): CA 51.897 51.897 52.904 -1.006 RESID 7 (N): CB 38.082 38.082 38.698 -0.616 RESID 7 (N): H 7.976 7.976 8.079 -0.103 RESID 8 (K): N 121.728 121.728 123.663 -1.935 RESID 8 (K): HA 4.256 4.256 4.667 -0.411 RESID 8 (K): C 180.142 180.142 175.644 4.498 RESID 8 (K): CA 58.200 58.200 55.818 2.382 RESID 8 (K): CB 32.292 32.292 35.778 -3.486 RESID 8 (K): H 8.572 8.572 8.020 0.552 RESID 9 (T): N 110.858 110.858 112.018 -1.160 RESID 9 (T): HA 4.463 4.463 4.463 0.000 RESID 9 (T): C 174.485 174.485 173.702 0.783 RESID 9 (T): CA 61.246 61.246 60.872 0.374 RESID 9 (T): CB 69.039 69.039 69.305 -0.266 RESID 9 (T): H 8.691 8.691 8.585 0.106 RESID 10 (D): N 121.014 121.014 124.201 -3.187 RESID 10 (D): HA 4.825 4.825 4.733 0.092 RESID 10 (D): C 173.946 173.946 176.705 -2.759 RESID 10 (D): CA 52.564 52.564 53.408 -0.844 RESID 10 (D): CB 39.601 39.601 41.420 -1.819 RESID 10 (D): H 7.907 7.907 7.926 -0.019 RESID 11 (P): HA 4.155 4.155 4.374 -0.219 RESID 11 (P): C 178.421 178.421 176.504 1.917 RESID 11 (P): CA 66.241 66.241 64.623 1.618 RESID 11 (P): CB 32.198 32.198 32.118 0.080 RESID 12 (R): N 116.361 116.361 116.307 0.054 RESID 12 (R): HA 4.092 4.092 4.534 -0.442 RESID 12 (R): C 180.446 180.446 176.861 3.585 RESID 12 (R): CA 59.535 59.535 57.512 2.023 RESID 12 (R): CB 29.250 29.250 31.243 -1.993 RESID 12 (R): H 7.940 7.940 8.077 -0.137 RESID 13 (S): N 119.379 119.379 116.199 3.180 RESID 13 (S): HA 4.052 4.052 4.520 -0.468 RESID 13 (S): C 178.762 178.762 175.612 3.150 RESID 13 (S): CA 61.529 61.529 61.612 -0.083 RESID 13 (S): CB 61.778 61.778 63.400 -1.622 RESID 13 (S): H 8.143 8.143 8.269 -0.126 RESID 14 (M): N 120.327 120.327 114.436 5.891 RESID 14 (M): HA 4.097 4.097 4.491 -0.394 RESID 14 (M): C 178.576 178.576 175.479 3.097 RESID 14 (M): CA 58.293 58.293 57.227 1.065 RESID 14 (M): CB 31.813 31.813 33.078 -1.265 RESID 14 (M): H 8.238 8.238 7.685 0.553 RESID 15 (N): N 115.378 115.378 117.091 -1.713 RESID 15 (N): HA 4.625 4.625 4.824 -0.199 RESID 15 (N): C 172.556 172.556 176.662 -4.106 RESID 15 (N): CA 54.029 54.029 54.515 -0.486 RESID 15 (N): CB 38.650 38.650 40.488 -1.838 RESID 15 (N): H 7.968 7.968 7.513 0.455 RESID 16 (S): N 106.215 106.215 114.994 -8.779 RESID 16 (S): HA 4.495 4.495 4.629 -0.134 RESID 16 (S): C 172.121 172.121 173.808 -1.687 RESID 16 (S): CA 56.785 56.785 59.109 -2.324 RESID 16 (S): CB 63.428 63.428 63.651 -0.223 RESID 16 (S): H 7.253 7.253 7.827 -0.574 RESID 17 (R): N 123.348 123.348 122.729 0.619 RESID 17 (R): HA 5.592 5.592 5.270 0.322 RESID 17 (R): C 174.491 174.491 174.648 -0.157 RESID 17 (R): CA 54.379 54.379 55.337 -0.958 RESID 17 (R): CB 32.909 32.909 33.348 -0.439 RESID 17 (R): H 7.405 7.405 7.516 -0.111 RESID 18 (V): N 122.328 122.328 123.051 -0.723 RESID 18 (V): HA 4.709 4.709 4.626 0.083 RESID 18 (V): C 174.863 174.863 174.140 0.723 RESID 18 (V): CA 60.657 60.657 61.274 -0.617 RESID 18 (V): CB 34.302 34.302 35.302 -1.000 RESID 18 (V): H 9.260 9.260 9.004 0.256 RESID 19 (F): N 126.010 126.010 128.762 -2.752 RESID 19 (F): HA 4.466 4.466 4.327 0.139 RESID 19 (F): C 171.967 171.967 173.496 -1.529 RESID 19 (F): CA 57.109 57.109 55.502 1.607 RESID 19 (F): CB 41.023 41.023 41.457 -0.434 RESID 19 (F): H 9.159 9.159 9.207 -0.048 RESID 20 (I): N 126.422 126.422 127.370 -0.948 RESID 20 (I): HA 3.861 3.861 4.063 -0.202 RESID 20 (I): C 173.050 173.050 174.342 -1.292 RESID 20 (I): CA 59.348 59.348 59.880 -0.533 RESID 20 (I): CB 39.200 39.200 38.145 1.055 RESID 20 (I): H 7.716 7.716 8.258 -0.542 RESID 21 (G): N 113.182 113.182 111.719 1.463 RESID 21 (G): C 173.769 173.769 173.943 -0.174 RESID 21 (G): CA 43.860 43.860 43.213 0.647 RESID 21 (G): H 8.550 8.550 8.014 0.536 RESID 22 (N): N 116.072 116.072 115.678 0.394 RESID 22 (N): HA 4.347 4.347 4.344 0.003 RESID 22 (N): C 174.205 174.205 173.923 0.282 RESID 22 (N): CA 53.433 53.433 53.697 -0.264 RESID 22 (N): CB 38.826 38.826 37.726 1.100 RESID 22 (N): H 7.291 7.291 8.618 -1.327 RESID 23 (L): N 118.873 118.873 118.938 -0.065 RESID 23 (L): HA 3.928 3.928 4.654 -0.726 RESID 23 (L): C 176.551 176.551 176.304 0.247 RESID 23 (L): CA 52.665 52.665 53.478 -0.813 RESID 23 (L): CB 44.349 44.349 44.182 0.167 RESID 23 (L): H 7.279 7.279 7.868 -0.589 RESID 24 (N): N 124.260 124.260 123.364 0.896 RESID 24 (N): HA 4.759 4.759 4.471 0.288 RESID 24 (N): C 175.831 175.831 175.697 0.134 RESID 24 (N): CA 51.640 51.640 55.346 -3.706 RESID 24 (N): CB 35.555 35.555 38.674 -3.119 RESID 24 (N): H 9.075 9.075 8.837 0.238 RESID 25 (T): N 118.101 118.101 106.708 11.393 RESID 25 (T): HA 4.377 4.377 4.113 0.264 RESID 25 (T): C 175.286 175.286 173.954 1.332 RESID 25 (T): CA 63.324 63.324 63.636 -0.312 RESID 25 (T): CB 67.439 67.439 67.787 -0.348 RESID 25 (T): H 8.226 8.226 8.033 0.193 RESID 26 (L): N 121.285 121.285 119.146 2.139 RESID 26 (L): HA 4.311 4.311 4.414 -0.103 RESID 26 (L): C 178.244 178.244 176.715 1.529 RESID 26 (L): CA 57.314 57.314 56.425 0.889 RESID 26 (L): CB 41.328 41.328 42.425 -1.097 RESID 26 (L): H 7.670 7.670 7.744 -0.074 RESID 27 (V): N 114.562 114.562 115.960 -1.398 RESID 27 (V): HA 4.047 4.047 4.236 -0.189 RESID 27 (V): C 175.200 175.200 175.414 -0.214 RESID 27 (V): CA 63.031 63.031 62.896 0.135 RESID 27 (V): CB 35.182 35.182 33.074 2.108 RESID 27 (V): H 6.790 6.790 7.564 -0.774 RESID 28 (V): N 121.996 121.996 120.591 1.405 RESID 28 (V): HA 3.859 3.859 4.172 -0.313 RESID 28 (V): C 174.352 174.352 174.786 -0.434 RESID 28 (V): CA 63.192 63.192 62.034 1.158 RESID 28 (V): CB 31.941 31.941 32.589 -0.648 RESID 28 (V): H 8.276 8.276 7.844 0.432 RESID 29 (K): N 124.228 124.228 125.589 -1.361 RESID 29 (K): HA 4.602 4.602 4.710 -0.108 RESID 29 (K): C 177.959 177.959 177.176 0.783 RESID 29 (K): CA 53.646 53.646 54.409 -0.763 RESID 29 (K): CB 34.395 34.395 35.894 -1.499 RESID 29 (K): H 8.925 8.925 8.070 0.855 RESID 30 (K): N 123.350 123.350 121.373 1.977 RESID 30 (K): HA 3.654 3.654 4.088 -0.434 RESID 30 (K): C 177.639 177.639 176.753 0.886 RESID 30 (K): CA 61.400 61.400 58.500 2.900 RESID 30 (K): CB 32.649 32.649 31.762 0.887 RESID 30 (K): H 8.993 8.993 8.758 0.235 RESID 31 (S): N 111.465 111.465 113.874 -2.409 RESID 31 (S): HA 4.167 4.167 4.697 -0.530 RESID 31 (S): C 177.617 177.617 174.191 3.426 RESID 31 (S): CA 61.389 61.389 58.738 2.651 RESID 31 (S): CB 61.533 61.533 63.556 -2.023 RESID 31 (S): H 8.669 8.669 8.124 0.545 RESID 32 (D): N 122.187 122.187 121.787 0.400 RESID 32 (D): HA 4.520 4.520 4.815 -0.295 RESID 32 (D): C 178.194 178.194 178.322 -0.128 RESID 32 (D): CA 57.188 57.188 55.971 1.217 RESID 32 (D): CB 41.847 41.847 42.380 -0.533 RESID 32 (D): H 7.141 7.141 8.128 -0.987 RESID 33 (V): N 120.138 120.138 120.149 -0.011 RESID 33 (V): HA 3.461 3.461 3.950 -0.489 RESID 33 (V): C 178.624 178.624 176.648 1.976 RESID 33 (V): CA 67.374 67.374 66.830 0.544 RESID 33 (V): CB 31.285 31.285 31.678 -0.393 RESID 33 (V): H 7.956 7.956 8.070 -0.114 RESID 34 (E): N 118.717 118.717 116.403 2.314 RESID 34 (E): HA 3.754 3.754 4.219 -0.465 RESID 34 (E): C 178.701 178.701 175.946 2.755 RESID 34 (E): CA 60.505 60.505 57.544 2.961 RESID 34 (E): CB 29.344 29.344 28.766 0.578 RESID 34 (E): H 8.637 8.637 8.665 -0.028 RESID 35 (A): N 121.541 121.541 120.014 1.527 RESID 35 (A): HA 4.149 4.149 4.675 -0.526 RESID 35 (A): C 180.483 180.483 177.027 3.456 RESID 35 (A): CA 55.516 55.516 52.449 3.067 RESID 35 (A): CB 18.048 18.048 20.710 -2.662 RESID 35 (A): H 7.823 7.823 7.796 0.027 RESID 36 (I): N 117.449 117.449 117.851 -0.402 RESID 36 (I): HA 3.663 3.663 4.070 -0.407 RESID 36 (I): C 178.665 178.665 176.154 2.511 RESID 36 (I): CA 64.811 64.811 62.523 2.288 RESID 36 (I): CB 39.790 39.790 39.619 0.171 RESID 36 (I): H 7.773 7.773 7.502 0.271 RESID 37 (F): N 113.524 113.524 117.103 -3.579 RESID 37 (F): HA 4.358 4.358 4.963 -0.605 RESID 37 (F): C 179.593 179.593 177.514 2.079 RESID 37 (F): CA 62.680 62.680 59.251 3.429 RESID 37 (F): CB 37.210 37.210 40.341 -3.131 RESID 37 (F): H 8.566 8.566 8.357 0.209 RESID 38 (S): N 122.025 122.025 115.120 6.905 RESID 38 (S): HA 4.821 4.821 4.715 0.106 RESID 38 (S): C 175.439 175.439 175.537 -0.098 RESID 38 (S): CA 61.519 61.519 60.267 1.252 RESID 38 (S): CB 62.765 62.765 63.518 -0.753 RESID 38 (S): H 8.834 8.834 8.542 0.292 RESID 39 (K): N 119.387 119.387 118.822 0.565 RESID 39 (K): HA 3.961 3.961 4.087 -0.126 RESID 39 (K): C 177.064 177.064 176.139 0.925 RESID 39 (K): CA 58.279 58.279 57.320 0.959 RESID 39 (K): CB 31.586 31.586 31.435 0.151 RESID 39 (K): H 7.054 7.054 8.007 -0.953 RESID 40 (Y): N 114.433 114.433 118.098 -3.665 RESID 40 (Y): HA 4.277 4.277 4.567 -0.290 RESID 40 (Y): C 174.842 174.842 174.598 0.244 RESID 40 (Y): CA 58.850 58.850 58.321 0.529 RESID 40 (Y): CB 38.427 38.427 40.381 -1.954 RESID 40 (Y): H 6.956 6.956 7.346 -0.390 RESID 41 (G): N 106.514 106.514 103.732 2.782 RESID 41 (G): C 170.573 170.573 171.781 -1.208 RESID 41 (G): CA 44.556 44.556 44.801 -0.245 RESID 41 (G): H 7.428 7.428 7.385 0.043 RESID 42 (K): N 117.788 117.788 121.703 -3.915 RESID 42 (K): HA 4.197 4.197 4.375 -0.178 RESID 42 (K): C 176.536 176.536 176.060 0.476 RESID 42 (K): CA 57.136 57.136 56.587 0.549 RESID 42 (K): CB 32.967 32.967 32.751 0.216 RESID 42 (K): H 8.034 8.034 8.459 -0.425 RESID 43 (I): N 127.104 127.104 127.250 -0.146 RESID 43 (I): HA 4.024 4.024 4.480 -0.456 RESID 43 (I): C 176.993 176.993 176.425 0.568 RESID 43 (I): CA 61.380 61.380 61.816 -0.436 RESID 43 (I): CB 38.913 38.913 38.718 0.195 RESID 43 (I): H 8.711 8.711 8.643 0.068 RESID 44 (V): N 121.993 121.993 120.791 1.202 RESID 44 (V): HA 4.364 4.364 4.498 -0.134 RESID 44 (V): C 176.853 176.853 174.471 2.382 RESID 44 (V): CA 61.858 61.858 60.815 1.043 RESID 44 (V): CB 32.552 32.552 33.085 -0.533 RESID 44 (V): H 8.711 8.711 8.851 -0.140 RESID 45 (G): N 109.507 109.507 106.406 3.101 RESID 45 (G): C 171.266 171.266 171.457 -0.191 RESID 45 (G): CA 45.009 45.009 45.602 -0.593 RESID 45 (G): H 7.530 7.530 7.321 0.209 RESID 46 (C): N 124.546 124.546 120.676 3.870 RESID 46 (C): HA 5.031 5.031 5.419 -0.388 RESID 46 (C): C 172.073 172.073 172.497 -0.424 RESID 46 (C): CA 57.963 57.963 57.785 0.179 RESID 46 (C): CB 28.342 28.342 30.906 -2.564 RESID 46 (C): H 8.982 8.982 8.482 0.500 RESID 47 (S): N 122.933 122.933 119.408 3.525 RESID 47 (S): HA 4.908 4.908 4.760 0.148 RESID 47 (S): C 171.849 171.849 172.038 -0.189 RESID 47 (S): CA 56.585 56.585 57.306 -0.721 RESID 47 (S): CB 65.733 65.733 64.915 0.819 RESID 47 (S): H 8.569 8.569 8.782 -0.213 RESID 48 (V): N 121.588 121.588 125.379 -3.791 RESID 48 (V): HA 4.138 4.138 4.263 -0.125 RESID 48 (V): C 173.991 173.991 174.585 -0.594 RESID 48 (V): CA 62.310 62.310 61.118 1.192 RESID 48 (V): CB 33.924 33.924 34.110 -0.186 RESID 48 (V): H 8.565 8.565 8.357 0.208 RESID 49 (H): N 130.308 130.308 123.908 6.400 RESID 49 (H): HA 4.432 4.432 4.781 -0.349 RESID 49 (H): C 173.950 173.950 173.621 0.329 RESID 49 (H): CA 54.651 54.651 54.348 0.303 RESID 49 (H): CB 31.553 31.553 32.676 -1.123 RESID 49 (H): H 8.441 8.441 8.788 -0.347 RESID 50 (K): N 121.937 121.937 120.513 1.424 RESID 50 (K): HA 4.460 4.460 3.929 0.531 RESID 50 (K): C 175.528 175.528 177.344 -1.816 RESID 50 (K): CA 56.289 56.289 56.526 -0.237 RESID 50 (K): CB 30.478 30.478 32.179 -1.701 RESID 50 (K): H 7.926 7.926 8.114 -0.188 RESID 51 (G): N 114.868 114.868 113.452 1.416 RESID 51 (G): C 174.253 174.253 173.029 1.224 RESID 51 (G): CA 45.520 45.520 46.007 -0.487 RESID 51 (G): H 8.644 8.644 8.528 0.116 RESID 52 (F): N 112.790 112.790 115.228 -2.438 RESID 52 (F): HA 5.248 5.248 5.627 -0.379 RESID 52 (F): C 171.606 171.606 172.899 -1.293 RESID 52 (F): CA 55.230 55.230 54.292 0.938 RESID 52 (F): CB 41.045 41.045 41.490 -0.445 RESID 52 (F): H 7.005 7.005 7.181 -0.176 RESID 53 (A): N 119.858 119.858 119.519 0.339 RESID 53 (A): HA 4.835 4.835 5.067 -0.232 RESID 53 (A): C 173.030 173.030 174.587 -1.557 RESID 53 (A): CA 50.346 50.346 50.959 -0.613 RESID 53 (A): CB 24.733 24.733 22.549 2.183 RESID 53 (A): H 8.724 8.724 8.440 0.284 RESID 54 (F): N 112.158 112.158 116.206 -4.048 RESID 54 (F): HA 5.580 5.580 5.641 -0.061 RESID 54 (F): C 175.765 175.765 174.243 1.522 RESID 54 (F): CA 56.604 56.604 57.041 -0.437 RESID 54 (F): CB 44.294 44.294 44.468 -0.174 RESID 54 (F): H 8.764 8.764 9.107 -0.343 RESID 55 (V): N 118.628 118.628 121.162 -2.534 RESID 55 (V): HA 4.212 4.212 4.511 -0.299 RESID 55 (V): C 172.807 172.807 173.696 -0.889 RESID 55 (V): CA 61.877 61.877 61.075 0.802 RESID 55 (V): CB 34.953 34.953 35.770 -0.817 RESID 55 (V): H 8.310 8.310 8.919 -0.609 RESID 56 (Q): N 128.402 128.402 124.711 3.691 RESID 56 (Q): HA 4.565 4.565 4.768 -0.203 RESID 56 (Q): C 173.894 173.894 174.225 -0.331 RESID 56 (Q): CA 54.213 54.213 53.896 0.317 RESID 56 (Q): CB 32.106 32.106 31.793 0.313 RESID 56 (Q): H 9.253 9.253 8.881 0.372 RESID 57 (Y): N 127.617 127.617 124.497 3.120 RESID 57 (Y): HA 5.281 5.281 5.404 -0.123 RESID 57 (Y): C 175.610 175.610 176.664 -1.054 RESID 57 (Y): CA 58.691 58.691 56.119 2.572 RESID 57 (Y): CB 40.069 40.069 41.285 -1.216 RESID 57 (Y): H 8.919 8.919 9.093 -0.174 RESID 58 (V): N 116.705 116.705 118.878 -2.173 RESID 58 (V): HA 4.113 4.113 3.882 0.231 RESID 58 (V): C 175.860 175.860 175.956 -0.096 RESID 58 (V): CA 64.029 64.029 64.664 -0.635 RESID 58 (V): CB 33.049 33.049 31.907 1.142 RESID 58 (V): H 9.458 9.458 8.774 0.684 RESID 59 (N): N 112.563 112.563 113.749 -1.186 RESID 59 (N): HA 5.150 5.150 4.856 0.294 RESID 59 (N): C 174.483 174.483 174.421 0.062 RESID 59 (N): CA 51.952 51.952 52.404 -0.452 RESID 59 (N): CB 42.177 42.177 40.150 2.027 RESID 59 (N): H 7.230 7.230 7.422 -0.192 RESID 60 (E): N 124.320 124.320 119.596 4.724 RESID 60 (E): HA 4.315 4.315 4.196 0.119 RESID 60 (E): C 178.202 178.202 177.925 0.277 RESID 60 (E): CA 58.781 58.781 59.533 -0.752 RESID 60 (E): CB 30.378 30.378 29.753 0.625 RESID 60 (E): H 8.807 8.807 8.910 -0.103 RESID 61 (R): N 118.347 118.347 118.982 -0.635 RESID 61 (R): HA 3.990 3.990 4.035 -0.045 RESID 61 (R): C 179.341 179.341 178.522 0.819 RESID 61 (R): CA 59.467 59.467 58.570 0.897 RESID 61 (R): CB 29.401 29.401 29.760 -0.359 RESID 61 (R): H 8.620 8.620 8.345 0.275 RESID 62 (N): N 118.085 118.085 117.240 0.845 RESID 62 (N): HA 4.277 4.277 4.312 -0.035 RESID 62 (N): C 174.852 174.852 176.525 -1.673 RESID 62 (N): CA 56.465 56.465 56.236 0.229 RESID 62 (N): CB 39.007 39.007 38.138 0.869 RESID 62 (N): H 7.781 7.781 7.936 -0.155 RESID 63 (A): N 119.580 119.580 122.952 -3.372 RESID 63 (A): HA 3.748 3.748 4.436 -0.688 RESID 63 (A): C 178.862 178.862 179.362 -0.500 RESID 63 (A): CA 54.961 54.961 54.766 0.195 RESID 63 (A): CB 18.541 18.541 18.727 -0.186 RESID 63 (A): H 6.775 6.775 7.305 -0.530 RESID 64 (R): N 114.991 114.991 118.327 -3.336 RESID 64 (R): HA 3.840 3.840 4.163 -0.323 RESID 64 (R): C 179.776 179.776 178.630 1.146 RESID 64 (R): CA 60.182 60.182 57.894 2.288 RESID 64 (R): CB 29.247 29.247 29.655 -0.408 RESID 64 (R): H 8.737 8.737 8.265 0.472 RESID 65 (A): N 123.698 123.698 121.433 2.265 RESID 65 (A): HA 4.127 4.127 4.293 -0.166 RESID 65 (A): C 179.561 179.561 178.569 0.992 RESID 65 (A): CA 54.948 54.948 54.535 0.413 RESID 65 (A): CB 17.891 17.891 18.347 -0.456 RESID 65 (A): H 7.820 7.820 7.560 0.260 RESID 66 (A): N 123.811 123.811 120.169 3.642 RESID 66 (A): HA 2.067 2.067 3.762 -1.695 RESID 66 (A): C 179.260 179.260 179.425 -0.165 RESID 66 (A): CA 54.309 54.309 54.494 -0.185 RESID 66 (A): CB 19.308 19.308 19.103 0.205 RESID 66 (A): H 7.538 7.538 7.426 0.112 RESID 67 (V): N 116.571 116.571 118.322 -1.751 RESID 67 (V): HA 3.355 3.355 3.698 -0.343 RESID 67 (V): C 177.744 177.744 177.535 0.209 RESID 67 (V): CA 66.530 66.530 66.754 -0.224 RESID 67 (V): CB 31.967 31.967 31.663 0.304 RESID 67 (V): H 7.612 7.612 8.278 -0.666 RESID 68 (A): N 118.239 118.239 120.364 -2.125 RESID 68 (A): HA 4.121 4.121 4.348 -0.227 RESID 68 (A): C 180.749 180.749 178.166 2.583 RESID 68 (A): CA 54.352 54.352 53.511 0.841 RESID 68 (A): CB 18.097 18.097 18.648 -0.551 RESID 68 (A): H 7.549 7.549 7.530 0.019 RESID 69 (G): N 103.748 103.748 105.181 -1.433 RESID 69 (G): C 175.627 175.627 174.896 0.731 RESID 69 (G): CA 46.086 46.086 45.050 1.036 RESID 69 (G): H 8.135 8.135 7.323 0.812 RESID 70 (E): N 114.571 114.571 116.603 -2.032 RESID 70 (E): HA 4.632 4.632 4.357 0.275 RESID 70 (E): C 176.392 176.392 174.939 1.453 RESID 70 (E): CA 55.198 55.198 55.987 -0.789 RESID 70 (E): CB 31.372 31.372 32.053 -0.681 RESID 70 (E): H 7.653 7.653 7.599 0.054 RESID 71 (D): N 118.127 118.127 121.157 -3.030 RESID 71 (D): HA 4.285 4.285 4.358 -0.073 RESID 71 (D): C 178.699 178.699 177.028 1.671 RESID 71 (D): CA 57.542 57.542 56.013 1.530 RESID 71 (D): CB 41.370 41.370 40.178 1.192 RESID 71 (D): H 8.026 8.026 7.584 0.442 RESID 72 (G): N 114.353 114.353 113.677 0.676 RESID 72 (G): C 173.792 173.792 174.354 -0.562 RESID 72 (G): CA 45.759 45.759 45.126 0.633 RESID 72 (G): H 8.292 8.292 8.126 0.166 RESID 73 (R): N 121.996 121.996 118.790 3.206 RESID 73 (R): HA 4.186 4.186 4.436 -0.250 RESID 73 (R): C 175.188 175.188 174.734 0.454 RESID 73 (R): CA 56.476 56.476 54.887 1.589 RESID 73 (R): CB 31.319 31.319 31.235 0.084 RESID 73 (R): H 7.981 7.981 7.914 0.067 RESID 74 (M): N 125.120 125.120 120.636 4.484 RESID 74 (M): HA 4.795 4.795 4.668 0.127 RESID 74 (M): C 175.727 175.727 174.839 0.888 RESID 74 (M): CA 55.054 55.054 54.728 0.326 RESID 74 (M): CB 33.076 33.076 34.309 -1.233 RESID 74 (M): H 8.710 8.710 8.341 0.369 RESID 75 (I): N 127.530 127.530 125.763 1.767 RESID 75 (I): HA 4.387 4.387 4.426 -0.039 RESID 75 (I): C 175.277 175.277 175.645 -0.368 RESID 75 (I): CA 59.731 59.731 60.591 -0.860 RESID 75 (I): CB 40.407 40.407 41.356 -0.949 RESID 75 (I): H 8.583 8.583 8.785 -0.202 RESID 76 (A): N 132.166 132.166 130.126 2.040 RESID 76 (A): HA 4.032 4.032 3.990 0.042 RESID 76 (A): C 177.206 177.206 177.715 -0.509 RESID 76 (A): CA 52.872 52.872 53.254 -0.382 RESID 76 (A): CB 17.248 17.248 17.360 -0.112 RESID 76 (A): H 9.540 9.540 9.040 0.500 RESID 77 (G): N 101.685 101.685 102.815 -1.130 RESID 77 (G): C 174.206 174.206 173.886 0.320 RESID 77 (G): CA 45.767 45.767 44.871 0.896 RESID 77 (G): H 8.446 8.446 8.342 0.104 RESID 78 (Q): N 118.947 118.947 120.163 -1.216 RESID 78 (Q): HA 4.731 4.731 4.657 0.074 RESID 78 (Q): C 174.047 174.047 174.822 -0.775 RESID 78 (Q): CA 54.261 54.261 54.433 -0.172 RESID 78 (Q): CB 32.104 32.104 31.665 0.439 RESID 78 (Q): H 7.708 7.708 8.118 -0.410 RESID 79 (V): N 123.383 123.383 126.914 -3.531 RESID 79 (V): HA 4.014 4.014 4.459 -0.445 RESID 79 (V): C 176.348 176.348 176.336 0.012 RESID 79 (V): CA 62.668 62.668 63.586 -0.918 RESID 79 (V): CB 32.129 32.129 32.279 -0.150 RESID 79 (V): H 8.570 8.570 8.535 0.035 RESID 80 (L): N 128.544 128.544 127.070 1.474 RESID 80 (L): HA 4.308 4.308 4.693 -0.385 RESID 80 (L): C 176.522 176.522 176.416 0.106 RESID 80 (L): CA 55.901 55.901 53.413 2.488 RESID 80 (L): CB 42.899 42.899 43.843 -0.944 RESID 80 (L): H 9.002 9.002 8.524 0.478 RESID 81 (D): N 124.135 124.135 121.922 2.213 RESID 81 (D): HA 5.221 5.221 5.275 -0.054 RESID 81 (D): C 174.660 174.660 174.988 -0.328 RESID 81 (D): CA 52.987 52.987 54.028 -1.041 RESID 81 (D): CB 42.767 42.767 42.260 0.507 RESID 81 (D): H 7.718 7.718 8.419 -0.701 RESID 82 (I): N 123.344 123.344 123.101 0.243 RESID 82 (I): HA 5.397 5.397 4.763 0.633 RESID 82 (I): C 174.521 174.521 174.909 -0.388 RESID 82 (I): CA 59.134 59.134 59.848 -0.714 RESID 82 (I): CB 40.967 40.967 40.567 0.400 RESID 82 (I): H 9.071 9.071 8.798 0.273 RESID 83 (N): N 116.447 116.447 123.418 -6.971 RESID 83 (N): HA 4.842 4.842 5.003 -0.161 RESID 83 (N): C 174.566 174.566 173.420 1.146 RESID 83 (N): CA 53.128 53.128 51.987 1.141 RESID 83 (N): CB 43.074 43.074 42.277 0.797 RESID 83 (N): H 8.494 8.494 8.746 -0.252 RESID 84 (L): N 123.786 123.786 124.254 -0.468 RESID 84 (L): HA 4.720 4.720 4.352 0.368 RESID 84 (L): C 180.969 180.969 177.998 2.971 RESID 84 (L): CA 56.357 56.357 55.830 0.527 RESID 84 (L): CB 41.319 41.319 42.233 -0.914 RESID 84 (L): H 9.414 9.414 8.815 0.599 RESID 85 (A): N 127.577 127.577 129.188 -1.611 RESID 85 (A): HA 4.048 4.048 4.257 -0.209 RESID 85 (A): C 177.932 177.932 176.625 1.307 RESID 85 (A): CA 56.349 56.349 54.422 1.927 RESID 85 (A): CB 17.987 17.987 19.014 -1.027 RESID 85 (A): H 9.279 9.279 8.223 1.056 RESID 86 (A): N 116.071 116.071 117.022 -0.951 RESID 86 (A): HA 4.411 4.411 4.398 0.013 RESID 86 (A): C 176.153 176.153 176.530 -0.377 RESID 86 (A): CA 51.729 51.729 52.034 -0.305 RESID 86 (A): CB 19.310 19.310 19.355 -0.045 RESID 86 (A): H 8.687 8.687 8.007 0.680 RESID 87 (E): N 118.959 118.959 119.553 -0.594 RESID 87 (E): HA 4.736 4.736 4.687 0.049 RESID 87 (E): C 171.677 171.677 173.734 -2.057 RESID 87 (E): CA 53.172 53.172 53.086 0.086 RESID 87 (E): CB 29.973 29.973 29.935 0.038 RESID 87 (E): H 7.901 7.901 8.141 -0.240 RESID 88 (P): HA 4.343 4.343 4.487 -0.144 RESID 88 (P): C 177.303 177.303 175.729 1.574 RESID 88 (P): CA 62.918 62.918 63.733 -0.814 RESID 88 (P): CB 31.898 31.898 32.657 -0.759 RESID 89 (K): N 121.298 121.298 123.867 -2.569 RESID 89 (K): HA 4.227 4.227 4.363 -0.136 RESID 89 (K): C 177.690 177.690 176.066 1.624 RESID 89 (K): CA 56.802 56.802 56.657 0.145 RESID 89 (K): CB 33.504 33.504 32.688 0.816 RESID 89 (K): H 7.973 7.973 8.554 -0.581 RESID 90 (V): N 120.788 120.788 117.058 3.730 RESID 90 (V): HA 3.929 3.929 4.168 -0.239 RESID 90 (V): C 176.170 176.170 175.447 0.723 RESID 90 (V): CA 63.217 63.217 63.009 0.208 RESID 90 (V): CB 32.346 32.346 33.237 -0.891 RESID 90 (V): H 8.216 8.216 8.134 0.082 RESID 91 (N): N 119.438 119.438 118.898 0.540 RESID 91 (N): HA 4.659 4.659 4.680 -0.021 RESID 91 (N): C 175.173 175.173 174.370 0.803 RESID 91 (N): CA 53.037 53.037 53.638 -0.601 RESID 91 (N): CB 38.167 38.167 38.625 -0.458 RESID 91 (N): H 8.451 8.451 8.474 -0.023 RESID 92 (R): N 120.958 120.958 120.467 0.491 RESID 92 (R): HA 4.237 4.237 4.531 -0.294 RESID 92 (R): C 177.002 177.002 175.352 1.650 RESID 92 (R): CA 56.644 56.644 55.644 1.000 RESID 92 (R): CB 30.526 30.526 31.325 -0.799 RESID 92 (R): H 7.978 7.978 7.740 0.238 RESID 93 (G): N 110.275 110.275 111.076 -0.801 RESID 93 (G): C 174.246 174.246 173.309 0.937 RESID 93 (G): CA 45.384 45.384 45.107 0.277 RESID 93 (G): H 8.604 8.604 8.498 0.106 RESID 94 (K): N 120.750 120.750 118.993 1.757 RESID 94 (K): HA 4.297 4.297 4.736 -0.439 RESID 94 (K): C 176.525 176.525 175.651 0.874 RESID 94 (K): CA 56.044 56.044 56.235 -0.191 RESID 94 (K): CB 33.025 33.025 34.083 -1.058 RESID 94 (K): H 8.113 8.113 8.630 -0.517 RESID 95 (A): N 124.912 124.912 121.143 3.769 RESID 95 (A): HA 4.299 4.299 4.655 -0.356 RESID 95 (A): C 178.325 178.325 176.779 1.546 RESID 95 (A): CA 52.752 52.752 51.930 0.822 RESID 95 (A): CB 19.140 19.140 20.527 -1.387 RESID 95 (A): H 8.367 8.367 7.539 0.828 RESID 96 (G): N 108.328 108.328 106.509 1.819 RESID 96 (G): C 174.096 174.096 175.000 -0.904 RESID 96 (G): CA 45.241 45.241 46.007 -0.766 RESID 96 (G): H 8.390 8.390 8.299 0.091 RESID 97 (V): N 119.774 119.774 119.249 0.525 RESID 97 (V): HA 4.077 4.077 4.201 -0.124 RESID 97 (V): C 176.156 176.156 175.110 1.046 RESID 97 (V): CA 62.299 62.299 61.434 0.865 RESID 97 (V): CB 32.854 32.854 32.720 0.134 RESID 97 (V): H 7.925 7.925 7.459 0.466 RESID 98 (K): N 126.024 126.024 126.643 -0.619 RESID 98 (K): HA 4.326 4.326 4.491 -0.165 RESID 98 (K): C 176.427 176.427 176.303 0.124 RESID 98 (K): CA 56.101 56.101 56.068 0.033 RESID 98 (K): CB 33.061 33.061 32.005 1.056 RESID 98 (K): H 8.473 8.473 8.567 -0.094 RESID 99 (R): N 123.644 123.644 119.291 4.353 RESID 99 (R): HA 4.379 4.379 4.492 -0.113 RESID 99 (R): C 176.231 176.231 176.508 -0.277 RESID 99 (R): CA 55.932 55.932 55.124 0.808 RESID 99 (R): CB 31.267 31.267 32.581 -1.314 RESID 99 (R): H 8.464 8.464 7.592 0.872 RESID 100 (S): N 117.863 117.863 116.671 1.192 RESID 100 (S): HA 4.449 4.449 4.321 0.128 RESID 100 (S): C 174.556 174.556 175.411 -0.855 RESID 100 (S): CA 57.985 57.985 59.562 -1.577 RESID 100 (S): CB 64.167 64.167 63.363 0.804 RESID 100 (S): H 8.516 8.516 9.125 -0.609 RESID 101 (A): N 126.048 126.048 120.154 5.894 RESID 101 (A): HA 4.257 4.257 4.014 0.243 RESID 101 (A): C 178.047 178.047 176.538 1.509 RESID 101 (A): CA 53.348 53.348 53.583 -0.235 RESID 101 (A): CB 18.945 18.945 17.720 1.225 RESID 101 (A): H 8.538 8.538 8.417 0.121 RESID 102 (A): N 121.566 121.566 119.430 2.136 RESID 102 (A): HA 4.225 4.225 4.612 -0.387 RESID 102 (A): C 178.254 178.254 178.194 0.060 RESID 102 (A): CA 53.045 53.045 52.153 0.892 RESID 102 (A): CB 19.043 19.043 19.500 -0.457 RESID 102 (A): H 8.212 8.212 8.112 0.100 RESID 103 (E): N 118.735 118.735 118.580 0.155 RESID 103 (E): HA 4.201 4.201 4.205 -0.004 RESID 103 (E): C 176.516 176.516 177.147 -0.631 RESID 103 (E): CA 56.656 56.656 58.005 -1.349 RESID 103 (E): CB 30.227 30.227 29.155 1.072 RESID 103 (E): H 8.071 8.071 8.876 -0.805 RESID 104 (M): N 120.106 120.106 117.097 3.009 RESID 104 (M): HA 4.326 4.326 4.342 -0.016 RESID 104 (M): C 175.862 175.862 175.583 0.279 RESID 104 (M): CA 55.939 55.939 55.567 0.372 RESID 104 (M): CB 32.999 32.999 32.885 0.114 RESID 104 (M): H 8.073 8.073 7.986 0.087 RESID 105 (Y): N 120.285 120.285 116.561 3.724 RESID 105 (Y): HA 4.653 4.653 4.656 -0.003 RESID 105 (Y): C 175.319 175.319 176.713 -1.394 RESID 105 (Y): CA 57.595 57.595 57.559 0.036 RESID 105 (Y): CB 38.939 38.939 39.178 -0.239 RESID 105 (Y): H 8.126 8.126 7.604 0.522 N HA C CA CB H RESID 4 (N): 1.343 0.645 2.768 -1.186 0.733 0.139 RESID 5 (V): 4.482 -0.507 2.145 4.153 -3.542 0.763 RESID 6 (T): 3.904 0.215 0.937 -0.628 -0.170 1.135 RESID 7 (N): 1.317 -0.053 2.849 -1.006 -0.616 -0.103 RESID 8 (K): -1.935 -0.411 4.498 2.382 -3.486 0.552 RESID 9 (T): -1.160 0.000 0.783 0.374 -0.266 0.106 RESID 10 (D): -3.187 0.092 -2.759 -0.844 -1.819 -0.019 RESID 11 (P): ----- -0.219 1.917 1.618 0.080 ----- RESID 12 (R): 0.054 -0.442 3.585 2.023 -1.993 -0.137 RESID 13 (S): 3.180 -0.468 3.150 -0.083 -1.622 -0.126 RESID 14 (M): 5.891 -0.394 3.097 1.065 -1.265 0.553 RESID 15 (N): -1.713 -0.199 -4.106 -0.486 -1.838 0.455 RESID 16 (S): -8.779 -0.134 -1.687 -2.324 -0.223 -0.574 RESID 17 (R): 0.619 0.322 -0.157 -0.958 -0.439 -0.111 RESID 18 (V): -0.723 0.083 0.723 -0.617 -1.000 0.256 RESID 19 (F): -2.752 0.139 -1.529 1.607 -0.434 -0.048 RESID 20 (I): -0.948 -0.202 -1.292 -0.533 1.055 -0.542 RESID 21 (G): 1.463 ----- -0.174 0.647 ----- 0.536 RESID 22 (N): 0.394 0.003 0.282 -0.264 1.100 -1.327 RESID 23 (L): -0.065 -0.726 0.247 -0.813 0.167 -0.589 RESID 24 (N): 0.896 0.288 0.134 -3.706 -3.119 0.238 RESID 25 (T): 11.393 0.264 1.332 -0.312 -0.348 0.193 RESID 26 (L): 2.139 -0.103 1.529 0.889 -1.097 -0.074 RESID 27 (V): -1.398 -0.189 -0.214 0.135 2.108 -0.774 RESID 28 (V): 1.405 -0.313 -0.434 1.158 -0.648 0.432 RESID 29 (K): -1.361 -0.108 0.783 -0.763 -1.499 0.855 RESID 30 (K): 1.977 -0.434 0.886 2.900 0.887 0.235 RESID 31 (S): -2.409 -0.530 3.426 2.651 -2.023 0.545 RESID 32 (D): 0.400 -0.295 -0.128 1.217 -0.533 -0.987 RESID 33 (V): -0.011 -0.489 1.976 0.544 -0.393 -0.114 RESID 34 (E): 2.314 -0.465 2.755 2.961 0.578 -0.028 RESID 35 (A): 1.527 -0.526 3.456 3.067 -2.662 0.027 RESID 36 (I): -0.402 -0.407 2.511 2.288 0.171 0.271 RESID 37 (F): -3.579 -0.605 2.079 3.429 -3.131 0.209 RESID 38 (S): 6.905 0.106 -0.098 1.252 -0.753 0.292 RESID 39 (K): 0.565 -0.126 0.925 0.959 0.151 -0.953 RESID 40 (Y): -3.665 -0.290 0.244 0.529 -1.954 -0.390 RESID 41 (G): 2.782 ----- -1.208 -0.245 ----- 0.043 RESID 42 (K): -3.915 -0.178 0.476 0.549 0.216 -0.425 RESID 43 (I): -0.146 -0.456 0.568 -0.436 0.195 0.068 RESID 44 (V): 1.202 -0.134 2.382 1.043 -0.533 -0.140 RESID 45 (G): 3.101 ----- -0.191 -0.593 ----- 0.209 RESID 46 (C): 3.870 -0.388 -0.424 0.179 -2.564 0.500 RESID 47 (S): 3.525 0.148 -0.189 -0.721 0.819 -0.213 RESID 48 (V): -3.791 -0.125 -0.594 1.192 -0.186 0.208 RESID 49 (H): 6.400 -0.349 0.329 0.303 -1.123 -0.347 RESID 50 (K): 1.424 0.531 -1.816 -0.237 -1.701 -0.188 RESID 51 (G): 1.416 ----- 1.224 -0.487 ----- 0.116 RESID 52 (F): -2.438 -0.379 -1.293 0.938 -0.445 -0.176 RESID 53 (A): 0.339 -0.232 -1.557 -0.613 2.183 0.284 RESID 54 (F): -4.048 -0.061 1.522 -0.437 -0.174 -0.343 RESID 55 (V): -2.534 -0.299 -0.889 0.802 -0.817 -0.609 RESID 56 (Q): 3.691 -0.203 -0.331 0.317 0.313 0.372 RESID 57 (Y): 3.120 -0.123 -1.054 2.572 -1.216 -0.174 RESID 58 (V): -2.173 0.231 -0.096 -0.635 1.142 0.684 RESID 59 (N): -1.186 0.294 0.062 -0.452 2.027 -0.192 RESID 60 (E): 4.724 0.119 0.277 -0.752 0.625 -0.103 RESID 61 (R): -0.635 -0.045 0.819 0.897 -0.359 0.275 RESID 62 (N): 0.845 -0.035 -1.673 0.229 0.869 -0.155 RESID 63 (A): -3.372 -0.688 -0.500 0.195 -0.186 -0.530 RESID 64 (R): -3.336 -0.323 1.146 2.288 -0.408 0.472 RESID 65 (A): 2.265 -0.166 0.992 0.413 -0.456 0.260 RESID 66 (A): 3.642 -1.695 -0.165 -0.185 0.205 0.112 RESID 67 (V): -1.751 -0.343 0.209 -0.224 0.304 -0.666 RESID 68 (A): -2.125 -0.227 2.583 0.841 -0.551 0.019 RESID 69 (G): -1.433 ----- 0.731 1.036 ----- 0.812 RESID 70 (E): -2.032 0.275 1.453 -0.789 -0.681 0.054 RESID 71 (D): -3.030 -0.073 1.671 1.530 1.192 0.442 RESID 72 (G): 0.676 ----- -0.562 0.633 ----- 0.166 RESID 73 (R): 3.206 -0.250 0.454 1.589 0.084 0.067 RESID 74 (M): 4.484 0.127 0.888 0.326 -1.233 0.369 RESID 75 (I): 1.767 -0.039 -0.368 -0.860 -0.949 -0.202 RESID 76 (A): 2.040 0.042 -0.509 -0.382 -0.112 0.500 RESID 77 (G): -1.130 ----- 0.320 0.896 ----- 0.104 RESID 78 (Q): -1.216 0.074 -0.775 -0.172 0.439 -0.410 RESID 79 (V): -3.531 -0.445 0.012 -0.918 -0.150 0.035 RESID 80 (L): 1.474 -0.385 0.106 2.488 -0.944 0.478 RESID 81 (D): 2.213 -0.054 -0.328 -1.041 0.507 -0.701 RESID 82 (I): 0.243 0.633 -0.388 -0.714 0.400 0.273 RESID 83 (N): -6.971 -0.161 1.146 1.141 0.797 -0.252 RESID 84 (L): -0.468 0.368 2.971 0.527 -0.914 0.599 RESID 85 (A): -1.611 -0.209 1.307 1.927 -1.027 1.056 RESID 86 (A): -0.951 0.013 -0.377 -0.305 -0.045 0.680 RESID 87 (E): -0.594 0.049 -2.057 0.086 0.038 -0.240 RESID 88 (P): ----- -0.144 1.574 -0.814 -0.759 ----- RESID 89 (K): -2.569 -0.136 1.624 0.145 0.816 -0.581 RESID 90 (V): 3.730 -0.239 0.723 0.208 -0.891 0.082 RESID 91 (N): 0.540 -0.021 0.803 -0.601 -0.458 -0.023 RESID 92 (R): 0.491 -0.294 1.650 1.000 -0.799 0.238 RESID 93 (G): -0.801 ----- 0.937 0.277 ----- 0.106 RESID 94 (K): 1.757 -0.439 0.874 -0.191 -1.058 -0.517 RESID 95 (A): 3.769 -0.356 1.546 0.822 -1.387 0.828 RESID 96 (G): 1.819 ----- -0.904 -0.766 ----- 0.091 RESID 97 (V): 0.525 -0.124 1.046 0.865 0.134 0.466 RESID 98 (K): -0.619 -0.165 0.124 0.033 1.056 -0.094 RESID 99 (R): 4.353 -0.113 -0.277 0.808 -1.314 0.872 RESID 100 (S): 1.192 0.128 -0.855 -1.577 0.804 -0.609 RESID 101 (A): 5.894 0.243 1.509 -0.235 1.225 0.121 RESID 102 (A): 2.136 -0.387 0.060 0.892 -0.457 0.100 RESID 103 (E): 0.155 -0.004 -0.631 -1.349 1.072 -0.805 RESID 104 (M): 3.009 -0.016 0.279 0.372 0.114 0.087 RESID 105 (Y): 3.724 -0.003 -1.394 0.036 -0.239 0.522 DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 100 Average Difference: -0.512 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 112 Average Difference: 0.093 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.538 ppm Count: 103 Average Difference: -0.486 +/- 1.467 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 103 Average Difference: -0.361 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 94 Average Difference: 0.392 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 100 Average Difference: -0.050 +/- 0.461 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.496 0.057 RESID 3 (S): C 173.408 173.408 174.957 -1.549 RESID 3 (S): CA 58.273 58.273 57.886 0.387 RESID 3 (S): CB 63.940 63.940 64.101 -0.161 RESID 4 (N): N 120.235 120.235 119.376 0.859 RESID 4 (N): HA 5.217 5.217 4.840 0.377 RESID 4 (N): C 176.243 176.243 174.343 1.900 RESID 4 (N): CA 53.044 53.044 53.199 -0.155 RESID 4 (N): CB 38.732 38.732 38.881 -0.149 RESID 4 (N): H 8.774 8.774 8.634 0.140 RESID 5 (V): N 122.554 122.554 119.266 3.288 RESID 5 (V): HA 3.769 3.769 4.199 -0.430 RESID 5 (V): C 177.223 177.223 175.653 1.570 RESID 5 (V): CA 65.811 65.811 62.581 3.230 RESID 5 (V): CB 30.874 30.874 32.211 -1.337 RESID 5 (V): H 8.315 8.315 7.650 0.665 RESID 6 (T): N 118.503 118.503 115.179 3.324 RESID 6 (T): HA 4.678 4.678 4.402 0.276 RESID 6 (T): C 174.350 174.350 173.252 1.098 RESID 6 (T): CA 60.560 60.560 61.456 -0.896 RESID 6 (T): CB 69.833 69.833 69.862 -0.029 RESID 6 (T): H 9.394 9.394 8.387 1.007 RESID 7 (N): N 120.872 120.872 119.347 1.525 RESID 7 (N): HA 4.556 4.556 4.612 -0.056 RESID 7 (N): C 176.866 176.866 173.973 2.893 RESID 7 (N): CA 51.897 51.897 52.718 -0.821 RESID 7 (N): CB 38.082 38.082 38.550 -0.467 RESID 7 (N): H 7.976 7.976 8.111 -0.135 RESID 8 (K): N 121.728 121.728 124.053 -2.325 RESID 8 (K): HA 4.256 4.256 4.645 -0.389 RESID 8 (K): C 180.142 180.142 175.786 4.356 RESID 8 (K): CA 58.200 58.200 55.454 2.746 RESID 8 (K): CB 32.292 32.292 35.803 -3.511 RESID 8 (K): H 8.572 8.572 8.088 0.484 RESID 9 (T): N 110.858 110.858 112.751 -1.893 RESID 9 (T): HA 4.463 4.463 4.437 0.026 RESID 9 (T): C 174.485 174.485 173.666 0.819 RESID 9 (T): CA 61.246 61.246 61.400 -0.154 RESID 9 (T): CB 69.039 69.039 69.045 -0.006 RESID 9 (T): H 8.691 8.691 8.564 0.127 RESID 10 (D): N 121.014 121.014 124.152 -3.138 RESID 10 (D): HA 4.825 4.825 4.712 0.113 RESID 10 (D): C 173.946 173.946 176.750 -2.804 RESID 10 (D): CA 52.564 52.564 53.717 -1.153 RESID 10 (D): CB 39.601 39.601 41.379 -1.778 RESID 10 (D): H 7.907 7.907 7.899 0.008 RESID 11 (P): HA 4.155 4.155 4.372 -0.217 RESID 11 (P): C 178.421 178.421 176.499 1.922 RESID 11 (P): CA 66.241 66.241 64.622 1.619 RESID 11 (P): CB 32.198 32.198 32.122 0.076 RESID 12 (R): N 116.361 116.361 116.734 -0.373 RESID 12 (R): HA 4.092 4.092 4.516 -0.424 RESID 12 (R): C 180.446 180.446 176.999 3.447 RESID 12 (R): CA 59.535 59.535 57.773 1.762 RESID 12 (R): CB 29.250 29.250 31.050 -1.800 RESID 12 (R): H 7.940 7.940 8.082 -0.142 RESID 13 (S): N 119.379 119.379 117.431 1.948 RESID 13 (S): HA 4.052 4.052 4.328 -0.276 RESID 13 (S): C 178.762 178.762 175.686 3.076 RESID 13 (S): CA 61.529 61.529 62.105 -0.576 RESID 13 (S): CB 61.778 61.778 62.918 -1.140 RESID 13 (S): H 8.143 8.143 8.434 -0.291 RESID 14 (M): N 120.327 120.327 119.291 1.036 RESID 14 (M): HA 4.097 4.097 4.338 -0.241 RESID 14 (M): C 178.576 178.576 176.720 1.856 RESID 14 (M): CA 58.293 58.293 58.324 -0.031 RESID 14 (M): CB 31.813 31.813 33.040 -1.227 RESID 14 (M): H 8.238 8.238 7.712 0.526 RESID 15 (N): N 115.378 115.378 116.092 -0.714 RESID 15 (N): HA 4.625 4.625 4.831 -0.206 RESID 15 (N): C 172.556 172.556 176.116 -3.560 RESID 15 (N): CA 54.029 54.029 54.940 -0.911 RESID 15 (N): CB 38.650 38.650 39.350 -0.700 RESID 15 (N): H 7.968 7.968 7.571 0.397 RESID 16 (S): N 106.215 106.215 114.820 -8.605 RESID 16 (S): HA 4.495 4.495 4.630 -0.135 RESID 16 (S): C 172.121 172.121 173.052 -0.931 RESID 16 (S): CA 56.785 56.785 58.904 -2.119 RESID 16 (S): CB 63.428 63.428 63.382 0.046 RESID 16 (S): H 7.253 7.253 7.866 -0.613 RESID 17 (R): N 123.348 123.348 122.093 1.255 RESID 17 (R): HA 5.592 5.592 5.136 0.456 RESID 17 (R): C 174.491 174.491 175.094 -0.603 RESID 17 (R): CA 54.379 54.379 55.434 -1.055 RESID 17 (R): CB 32.909 32.909 33.300 -0.390 RESID 17 (R): H 7.405 7.405 7.253 0.152 RESID 18 (V): N 122.328 122.328 122.881 -0.553 RESID 18 (V): HA 4.709 4.709 4.479 0.230 RESID 18 (V): C 174.863 174.863 174.167 0.696 RESID 18 (V): CA 60.657 60.657 61.667 -1.010 RESID 18 (V): CB 34.302 34.302 35.135 -0.833 RESID 18 (V): H 9.260 9.260 9.069 0.191 RESID 19 (F): N 126.010 126.010 128.319 -2.309 RESID 19 (F): HA 4.466 4.466 4.605 -0.139 RESID 19 (F): C 171.967 171.967 173.793 -1.826 RESID 19 (F): CA 57.109 57.109 55.716 1.393 RESID 19 (F): CB 41.023 41.023 41.898 -0.875 RESID 19 (F): H 9.159 9.159 9.328 -0.169 RESID 20 (I): N 126.422 126.422 126.532 -0.110 RESID 20 (I): HA 3.861 3.861 4.075 -0.214 RESID 20 (I): C 173.050 173.050 174.261 -1.211 RESID 20 (I): CA 59.348 59.348 59.864 -0.516 RESID 20 (I): CB 39.200 39.200 38.099 1.101 RESID 20 (I): H 7.716 7.716 8.100 -0.384 RESID 21 (G): N 113.182 113.182 111.575 1.607 RESID 21 (G): C 173.769 173.769 173.845 -0.076 RESID 21 (G): CA 43.860 43.860 43.127 0.733 RESID 21 (G): H 8.550 8.550 7.726 0.824 RESID 22 (N): N 116.072 116.072 115.312 0.760 RESID 22 (N): HA 4.347 4.347 4.378 -0.031 RESID 22 (N): C 174.205 174.205 173.886 0.319 RESID 22 (N): CA 53.433 53.433 53.764 -0.331 RESID 22 (N): CB 38.826 38.826 37.743 1.083 RESID 22 (N): H 7.291 7.291 8.721 -1.430 RESID 23 (L): N 118.873 118.873 118.730 0.143 RESID 23 (L): HA 3.928 3.928 4.679 -0.751 RESID 23 (L): C 176.551 176.551 176.145 0.406 RESID 23 (L): CA 52.665 52.665 53.377 -0.712 RESID 23 (L): CB 44.349 44.349 44.391 -0.042 RESID 23 (L): H 7.279 7.279 7.939 -0.660 RESID 24 (N): N 124.260 124.260 123.289 0.971 RESID 24 (N): HA 4.759 4.759 4.482 0.277 RESID 24 (N): C 175.831 175.831 175.717 0.114 RESID 24 (N): CA 51.640 51.640 55.482 -3.842 RESID 24 (N): CB 35.555 35.555 38.491 -2.936 RESID 24 (N): H 9.075 9.075 8.784 0.291 RESID 25 (T): N 118.101 118.101 107.089 11.012 RESID 25 (T): HA 4.377 4.377 4.099 0.278 RESID 25 (T): C 175.286 175.286 174.765 0.521 RESID 25 (T): CA 63.324 63.324 63.818 -0.494 RESID 25 (T): CB 67.439 67.439 67.281 0.158 RESID 25 (T): H 8.226 8.226 8.093 0.133 RESID 26 (L): N 121.285 121.285 117.743 3.542 RESID 26 (L): HA 4.311 4.311 4.283 0.028 RESID 26 (L): C 178.244 178.244 177.303 0.941 RESID 26 (L): CA 57.314 57.314 56.672 0.642 RESID 26 (L): CB 41.328 41.328 42.087 -0.759 RESID 26 (L): H 7.670 7.670 7.688 -0.018 RESID 27 (V): N 114.562 114.562 115.344 -0.782 RESID 27 (V): HA 4.047 4.047 4.175 -0.128 RESID 27 (V): C 175.200 175.200 175.710 -0.510 RESID 27 (V): CA 63.031 63.031 63.224 -0.193 RESID 27 (V): CB 35.182 35.182 32.727 2.455 RESID 27 (V): H 6.790 6.790 7.528 -0.738 RESID 28 (V): N 121.996 121.996 119.990 2.006 RESID 28 (V): HA 3.859 3.859 4.163 -0.304 RESID 28 (V): C 174.352 174.352 174.847 -0.495 RESID 28 (V): CA 63.192 63.192 62.017 1.175 RESID 28 (V): CB 31.941 31.941 32.835 -0.894 RESID 28 (V): H 8.276 8.276 7.701 0.575 RESID 29 (K): N 124.228 124.228 124.008 0.220 RESID 29 (K): HA 4.602 4.602 4.645 -0.043 RESID 29 (K): C 177.959 177.959 177.209 0.750 RESID 29 (K): CA 53.646 53.646 54.595 -0.949 RESID 29 (K): CB 34.395 34.395 35.660 -1.265 RESID 29 (K): H 8.925 8.925 7.938 0.987 RESID 30 (K): N 123.350 123.350 121.420 1.930 RESID 30 (K): HA 3.654 3.654 4.073 -0.419 RESID 30 (K): C 177.639 177.639 176.525 1.114 RESID 30 (K): CA 61.400 61.400 58.496 2.904 RESID 30 (K): CB 32.649 32.649 31.797 0.851 RESID 30 (K): H 8.993 8.993 8.710 0.283 RESID 31 (S): N 111.465 111.465 113.974 -2.509 RESID 31 (S): HA 4.167 4.167 4.737 -0.570 RESID 31 (S): C 177.617 177.617 174.069 3.548 RESID 31 (S): CA 61.389 61.389 59.552 1.837 RESID 31 (S): CB 61.533 61.533 63.333 -1.800 RESID 31 (S): H 8.669 8.669 8.143 0.526 RESID 32 (D): N 122.187 122.187 121.491 0.696 RESID 32 (D): HA 4.520 4.520 4.812 -0.292 RESID 32 (D): C 178.194 178.194 178.477 -0.283 RESID 32 (D): CA 57.188 57.188 55.757 1.431 RESID 32 (D): CB 41.847 41.847 42.763 -0.916 RESID 32 (D): H 7.141 7.141 8.049 -0.908 RESID 33 (V): N 120.138 120.138 120.280 -0.142 RESID 33 (V): HA 3.461 3.461 3.935 -0.474 RESID 33 (V): C 178.624 178.624 176.596 2.028 RESID 33 (V): CA 67.374 67.374 66.846 0.528 RESID 33 (V): CB 31.285 31.285 31.692 -0.407 RESID 33 (V): H 7.956 7.956 8.182 -0.226 RESID 34 (E): N 118.717 118.717 116.381 2.336 RESID 34 (E): HA 3.754 3.754 4.210 -0.456 RESID 34 (E): C 178.701 178.701 175.933 2.768 RESID 34 (E): CA 60.505 60.505 57.537 2.968 RESID 34 (E): CB 29.344 29.344 28.758 0.586 RESID 34 (E): H 8.637 8.637 8.644 -0.007 RESID 35 (A): N 121.541 121.541 120.101 1.440 RESID 35 (A): HA 4.149 4.149 4.575 -0.426 RESID 35 (A): C 180.483 180.483 177.345 3.138 RESID 35 (A): CA 55.516 55.516 52.738 2.778 RESID 35 (A): CB 18.048 18.048 20.301 -2.253 RESID 35 (A): H 7.823 7.823 7.940 -0.117 RESID 36 (I): N 117.449 117.449 117.108 0.341 RESID 36 (I): HA 3.663 3.663 4.056 -0.393 RESID 36 (I): C 178.665 178.665 175.917 2.748 RESID 36 (I): CA 64.811 64.811 62.839 1.972 RESID 36 (I): CB 39.790 39.790 39.627 0.163 RESID 36 (I): H 7.773 7.773 7.527 0.246 RESID 37 (F): N 113.524 113.524 117.156 -3.632 RESID 37 (F): HA 4.358 4.358 4.957 -0.599 RESID 37 (F): C 179.593 179.593 177.499 2.094 RESID 37 (F): CA 62.680 62.680 59.280 3.400 RESID 37 (F): CB 37.210 37.210 40.336 -3.126 RESID 37 (F): H 8.566 8.566 8.390 0.176 RESID 38 (S): N 122.025 122.025 115.034 6.991 RESID 38 (S): HA 4.821 4.821 4.731 0.090 RESID 38 (S): C 175.439 175.439 175.519 -0.080 RESID 38 (S): CA 61.519 61.519 60.230 1.289 RESID 38 (S): CB 62.765 62.765 63.528 -0.763 RESID 38 (S): H 8.834 8.834 8.539 0.295 RESID 39 (K): N 119.387 119.387 118.801 0.586 RESID 39 (K): HA 3.961 3.961 4.102 -0.141 RESID 39 (K): C 177.064 177.064 176.126 0.938 RESID 39 (K): CA 58.279 58.279 57.279 1.000 RESID 39 (K): CB 31.586 31.586 31.433 0.153 RESID 39 (K): H 7.054 7.054 8.019 -0.965 RESID 40 (Y): N 114.433 114.433 118.197 -3.764 RESID 40 (Y): HA 4.277 4.277 4.562 -0.285 RESID 40 (Y): C 174.842 174.842 174.613 0.229 RESID 40 (Y): CA 58.850 58.850 58.426 0.424 RESID 40 (Y): CB 38.427 38.427 40.391 -1.964 RESID 40 (Y): H 6.956 6.956 7.377 -0.421 RESID 41 (G): N 106.514 106.514 103.729 2.785 RESID 41 (G): C 170.573 170.573 171.819 -1.246 RESID 41 (G): CA 44.556 44.556 44.832 -0.276 RESID 41 (G): H 7.428 7.428 7.300 0.128 RESID 42 (K): N 117.788 117.788 121.729 -3.941 RESID 42 (K): HA 4.197 4.197 4.367 -0.170 RESID 42 (K): C 176.536 176.536 176.063 0.473 RESID 42 (K): CA 57.136 57.136 56.635 0.501 RESID 42 (K): CB 32.967 32.967 32.728 0.239 RESID 42 (K): H 8.034 8.034 8.475 -0.441 RESID 43 (I): N 127.104 127.104 127.300 -0.196 RESID 43 (I): HA 4.024 4.024 4.438 -0.414 RESID 43 (I): C 176.993 176.993 176.493 0.500 RESID 43 (I): CA 61.380 61.380 61.779 -0.399 RESID 43 (I): CB 38.913 38.913 38.704 0.209 RESID 43 (I): H 8.711 8.711 8.624 0.087 RESID 44 (V): N 121.993 121.993 120.635 1.358 RESID 44 (V): HA 4.364 4.364 4.481 -0.117 RESID 44 (V): C 176.853 176.853 175.086 1.767 RESID 44 (V): CA 61.858 61.858 61.076 0.782 RESID 44 (V): CB 32.552 32.552 33.090 -0.538 RESID 44 (V): H 8.711 8.711 8.722 -0.011 RESID 45 (G): N 109.507 109.507 107.415 2.092 RESID 45 (G): C 171.266 171.266 171.732 -0.466 RESID 45 (G): CA 45.009 45.009 45.666 -0.657 RESID 45 (G): H 7.530 7.530 7.395 0.135 RESID 46 (C): N 124.546 124.546 120.651 3.895 RESID 46 (C): HA 5.031 5.031 5.374 -0.343 RESID 46 (C): C 172.073 172.073 172.365 -0.292 RESID 46 (C): CA 57.963 57.963 57.822 0.141 RESID 46 (C): CB 28.342 28.342 31.305 -2.963 RESID 46 (C): H 8.982 8.982 9.162 -0.180 RESID 47 (S): N 122.933 122.933 119.730 3.203 RESID 47 (S): HA 4.908 4.908 4.752 0.156 RESID 47 (S): C 171.849 171.849 172.051 -0.202 RESID 47 (S): CA 56.585 56.585 57.279 -0.694 RESID 47 (S): CB 65.733 65.733 65.069 0.664 RESID 47 (S): H 8.569 8.569 8.782 -0.213 RESID 48 (V): N 121.588 121.588 125.146 -3.558 RESID 48 (V): HA 4.138 4.138 4.278 -0.140 RESID 48 (V): C 173.991 173.991 174.455 -0.464 RESID 48 (V): CA 62.310 62.310 61.026 1.284 RESID 48 (V): CB 33.924 33.924 34.349 -0.425 RESID 48 (V): H 8.565 8.565 8.387 0.178 RESID 49 (H): N 130.308 130.308 123.946 6.362 RESID 49 (H): HA 4.432 4.432 4.717 -0.285 RESID 49 (H): C 173.950 173.950 173.826 0.124 RESID 49 (H): CA 54.651 54.651 54.152 0.499 RESID 49 (H): CB 31.553 31.553 32.381 -0.828 RESID 49 (H): H 8.441 8.441 8.870 -0.429 RESID 50 (K): N 121.937 121.937 119.936 2.001 RESID 50 (K): HA 4.460 4.460 4.032 0.428 RESID 50 (K): C 175.528 175.528 177.359 -1.831 RESID 50 (K): CA 56.289 56.289 56.035 0.254 RESID 50 (K): CB 30.478 30.478 31.419 -0.941 RESID 50 (K): H 7.926 7.926 8.232 -0.306 RESID 51 (G): N 114.868 114.868 112.048 2.820 RESID 51 (G): C 174.253 174.253 172.965 1.288 RESID 51 (G): CA 45.520 45.520 46.270 -0.750 RESID 51 (G): H 8.644 8.644 8.739 -0.095 RESID 52 (F): N 112.790 112.790 115.336 -2.546 RESID 52 (F): HA 5.248 5.248 5.574 -0.326 RESID 52 (F): C 171.606 171.606 172.882 -1.276 RESID 52 (F): CA 55.230 55.230 54.104 1.126 RESID 52 (F): CB 41.045 41.045 41.622 -0.577 RESID 52 (F): H 7.005 7.005 7.201 -0.196 RESID 53 (A): N 119.858 119.858 119.709 0.149 RESID 53 (A): HA 4.835 4.835 4.996 -0.161 RESID 53 (A): C 173.030 173.030 174.552 -1.522 RESID 53 (A): CA 50.346 50.346 50.903 -0.557 RESID 53 (A): CB 24.733 24.733 22.495 2.237 RESID 53 (A): H 8.724 8.724 8.255 0.469 RESID 54 (F): N 112.158 112.158 116.415 -4.257 RESID 54 (F): HA 5.580 5.580 5.634 -0.054 RESID 54 (F): C 175.765 175.765 174.264 1.501 RESID 54 (F): CA 56.604 56.604 56.835 -0.231 RESID 54 (F): CB 44.294 44.294 44.482 -0.188 RESID 54 (F): H 8.764 8.764 9.145 -0.381 RESID 55 (V): N 118.628 118.628 120.480 -1.852 RESID 55 (V): HA 4.212 4.212 4.552 -0.340 RESID 55 (V): C 172.807 172.807 173.610 -0.803 RESID 55 (V): CA 61.877 61.877 60.701 1.176 RESID 55 (V): CB 34.953 34.953 35.736 -0.783 RESID 55 (V): H 8.310 8.310 9.056 -0.746 RESID 56 (Q): N 128.402 128.402 124.894 3.508 RESID 56 (Q): HA 4.565 4.565 4.873 -0.308 RESID 56 (Q): C 173.894 173.894 174.124 -0.230 RESID 56 (Q): CA 54.213 54.213 53.678 0.535 RESID 56 (Q): CB 32.106 32.106 32.053 0.053 RESID 56 (Q): H 9.253 9.253 8.898 0.355 RESID 57 (Y): N 127.617 127.617 124.006 3.611 RESID 57 (Y): HA 5.281 5.281 5.344 -0.063 RESID 57 (Y): C 175.610 175.610 176.863 -1.253 RESID 57 (Y): CA 58.691 58.691 56.587 2.104 RESID 57 (Y): CB 40.069 40.069 40.976 -0.907 RESID 57 (Y): H 8.919 8.919 8.967 -0.048 RESID 58 (V): N 116.705 116.705 119.861 -3.156 RESID 58 (V): HA 4.113 4.113 3.866 0.247 RESID 58 (V): C 175.860 175.860 175.550 0.310 RESID 58 (V): CA 64.029 64.029 64.289 -0.260 RESID 58 (V): CB 33.049 33.049 32.402 0.647 RESID 58 (V): H 9.458 9.458 8.832 0.626 RESID 59 (N): N 112.563 112.563 111.610 0.953 RESID 59 (N): HA 5.150 5.150 4.923 0.227 RESID 59 (N): C 174.483 174.483 175.520 -1.037 RESID 59 (N): CA 51.952 51.952 51.874 0.078 RESID 59 (N): CB 42.177 42.177 40.573 1.604 RESID 59 (N): H 7.230 7.230 7.494 -0.264 RESID 60 (E): N 124.320 124.320 120.768 3.552 RESID 60 (E): HA 4.315 4.315 4.119 0.196 RESID 60 (E): C 178.202 178.202 177.770 0.432 RESID 60 (E): CA 58.781 58.781 59.511 -0.730 RESID 60 (E): CB 30.378 30.378 29.855 0.523 RESID 60 (E): H 8.807 8.807 8.895 -0.088 RESID 61 (R): N 118.347 118.347 118.893 -0.546 RESID 61 (R): HA 3.990 3.990 4.034 -0.044 RESID 61 (R): C 179.341 179.341 178.561 0.780 RESID 61 (R): CA 59.467 59.467 58.529 0.938 RESID 61 (R): CB 29.401 29.401 29.763 -0.362 RESID 61 (R): H 8.620 8.620 8.282 0.338 RESID 62 (N): N 118.085 118.085 117.220 0.865 RESID 62 (N): HA 4.277 4.277 4.317 -0.040 RESID 62 (N): C 174.852 174.852 176.443 -1.591 RESID 62 (N): CA 56.465 56.465 56.190 0.275 RESID 62 (N): CB 39.007 39.007 38.173 0.834 RESID 62 (N): H 7.781 7.781 7.985 -0.204 RESID 63 (A): N 119.580 119.580 122.996 -3.416 RESID 63 (A): HA 3.748 3.748 4.412 -0.664 RESID 63 (A): C 178.862 178.862 179.335 -0.473 RESID 63 (A): CA 54.961 54.961 54.747 0.214 RESID 63 (A): CB 18.541 18.541 18.741 -0.200 RESID 63 (A): H 6.775 6.775 7.284 -0.509 RESID 64 (R): N 114.991 114.991 118.335 -3.344 RESID 64 (R): HA 3.840 3.840 4.161 -0.321 RESID 64 (R): C 179.776 179.776 178.622 1.154 RESID 64 (R): CA 60.182 60.182 57.938 2.244 RESID 64 (R): CB 29.247 29.247 29.691 -0.444 RESID 64 (R): H 8.737 8.737 8.450 0.287 RESID 65 (A): N 123.698 123.698 121.404 2.294 RESID 65 (A): HA 4.127 4.127 4.287 -0.160 RESID 65 (A): C 179.561 179.561 178.567 0.994 RESID 65 (A): CA 54.948 54.948 54.548 0.400 RESID 65 (A): CB 17.891 17.891 18.332 -0.441 RESID 65 (A): H 7.820 7.820 7.560 0.260 RESID 66 (A): N 123.811 123.811 120.241 3.570 RESID 66 (A): HA 2.067 2.067 3.767 -1.700 RESID 66 (A): C 179.260 179.260 179.428 -0.168 RESID 66 (A): CA 54.309 54.309 54.505 -0.196 RESID 66 (A): CB 19.308 19.308 19.066 0.242 RESID 66 (A): H 7.538 7.538 7.397 0.141 RESID 67 (V): N 116.571 116.571 118.267 -1.696 RESID 67 (V): HA 3.355 3.355 3.703 -0.348 RESID 67 (V): C 177.744 177.744 177.511 0.233 RESID 67 (V): CA 66.530 66.530 66.792 -0.262 RESID 67 (V): CB 31.967 31.967 31.665 0.302 RESID 67 (V): H 7.612 7.612 8.314 -0.702 RESID 68 (A): N 118.239 118.239 120.188 -1.949 RESID 68 (A): HA 4.121 4.121 4.333 -0.212 RESID 68 (A): C 180.749 180.749 178.130 2.619 RESID 68 (A): CA 54.352 54.352 53.435 0.917 RESID 68 (A): CB 18.097 18.097 18.730 -0.633 RESID 68 (A): H 7.549 7.549 7.540 0.009 RESID 69 (G): N 103.748 103.748 105.269 -1.521 RESID 69 (G): C 175.627 175.627 174.883 0.744 RESID 69 (G): CA 46.086 46.086 45.022 1.064 RESID 69 (G): H 8.135 8.135 7.309 0.826 RESID 70 (E): N 114.571 114.571 116.421 -1.850 RESID 70 (E): HA 4.632 4.632 4.343 0.289 RESID 70 (E): C 176.392 176.392 175.009 1.383 RESID 70 (E): CA 55.198 55.198 55.926 -0.728 RESID 70 (E): CB 31.372 31.372 31.988 -0.616 RESID 70 (E): H 7.653 7.653 7.604 0.049 RESID 71 (D): N 118.127 118.127 121.058 -2.931 RESID 71 (D): HA 4.285 4.285 4.370 -0.085 RESID 71 (D): C 178.699 178.699 177.041 1.658 RESID 71 (D): CA 57.542 57.542 56.034 1.508 RESID 71 (D): CB 41.370 41.370 40.226 1.144 RESID 71 (D): H 8.026 8.026 7.594 0.432 RESID 72 (G): N 114.353 114.353 113.774 0.579 RESID 72 (G): C 173.792 173.792 174.356 -0.564 RESID 72 (G): CA 45.759 45.759 45.140 0.619 RESID 72 (G): H 8.292 8.292 8.171 0.121 RESID 73 (R): N 121.996 121.996 118.767 3.229 RESID 73 (R): HA 4.186 4.186 4.440 -0.254 RESID 73 (R): C 175.188 175.188 174.732 0.456 RESID 73 (R): CA 56.476 56.476 54.882 1.594 RESID 73 (R): CB 31.319 31.319 31.240 0.079 RESID 73 (R): H 7.981 7.981 7.909 0.072 RESID 74 (M): N 125.120 125.120 120.655 4.465 RESID 74 (M): HA 4.795 4.795 4.671 0.124 RESID 74 (M): C 175.727 175.727 174.830 0.897 RESID 74 (M): CA 55.054 55.054 54.703 0.351 RESID 74 (M): CB 33.076 33.076 34.331 -1.255 RESID 74 (M): H 8.710 8.710 8.343 0.367 RESID 75 (I): N 127.530 127.530 125.730 1.800 RESID 75 (I): HA 4.387 4.387 4.426 -0.039 RESID 75 (I): C 175.277 175.277 175.622 -0.345 RESID 75 (I): CA 59.731 59.731 60.612 -0.881 RESID 75 (I): CB 40.407 40.407 41.401 -0.994 RESID 75 (I): H 8.583 8.583 8.746 -0.164 RESID 76 (A): N 132.166 132.166 130.087 2.079 RESID 76 (A): HA 4.032 4.032 3.989 0.043 RESID 76 (A): C 177.206 177.206 177.713 -0.507 RESID 76 (A): CA 52.872 52.872 53.260 -0.388 RESID 76 (A): CB 17.248 17.248 17.361 -0.113 RESID 76 (A): H 9.540 9.540 9.039 0.501 RESID 77 (G): N 101.685 101.685 102.783 -1.098 RESID 77 (G): C 174.206 174.206 173.898 0.308 RESID 77 (G): CA 45.767 45.767 44.875 0.892 RESID 77 (G): H 8.446 8.446 8.339 0.107 RESID 78 (Q): N 118.947 118.947 120.269 -1.322 RESID 78 (Q): HA 4.731 4.731 4.657 0.074 RESID 78 (Q): C 174.047 174.047 174.848 -0.801 RESID 78 (Q): CA 54.261 54.261 54.422 -0.161 RESID 78 (Q): CB 32.104 32.104 31.575 0.529 RESID 78 (Q): H 7.708 7.708 8.120 -0.412 RESID 79 (V): N 123.383 123.383 127.083 -3.700 RESID 79 (V): HA 4.014 4.014 4.430 -0.416 RESID 79 (V): C 176.348 176.348 176.340 0.008 RESID 79 (V): CA 62.668 62.668 63.656 -0.987 RESID 79 (V): CB 32.129 32.129 32.263 -0.134 RESID 79 (V): H 8.570 8.570 8.549 0.021 RESID 80 (L): N 128.544 128.544 126.811 1.733 RESID 80 (L): HA 4.308 4.308 4.725 -0.417 RESID 80 (L): C 176.522 176.522 176.408 0.114 RESID 80 (L): CA 55.901 55.901 53.396 2.505 RESID 80 (L): CB 42.899 42.899 43.839 -0.940 RESID 80 (L): H 9.002 9.002 8.551 0.451 RESID 81 (D): N 124.135 124.135 122.323 1.812 RESID 81 (D): HA 5.221 5.221 5.326 -0.105 RESID 81 (D): C 174.660 174.660 174.791 -0.131 RESID 81 (D): CA 52.987 52.987 53.739 -0.752 RESID 81 (D): CB 42.767 42.767 42.431 0.336 RESID 81 (D): H 7.718 7.718 8.297 -0.579 RESID 82 (I): N 123.344 123.344 123.388 -0.044 RESID 82 (I): HA 5.397 5.397 4.707 0.690 RESID 82 (I): C 174.521 174.521 174.873 -0.352 RESID 82 (I): CA 59.134 59.134 60.087 -0.953 RESID 82 (I): CB 40.967 40.967 40.763 0.204 RESID 82 (I): H 9.071 9.071 9.091 -0.020 RESID 83 (N): N 116.447 116.447 122.779 -6.332 RESID 83 (N): HA 4.842 4.842 5.009 -0.167 RESID 83 (N): C 174.566 174.566 173.764 0.802 RESID 83 (N): CA 53.128 53.128 52.144 0.984 RESID 83 (N): CB 43.074 43.074 42.548 0.526 RESID 83 (N): H 8.494 8.494 8.853 -0.359 RESID 84 (L): N 123.786 123.786 122.749 1.037 RESID 84 (L): HA 4.720 4.720 4.359 0.361 RESID 84 (L): C 180.969 180.969 178.295 2.674 RESID 84 (L): CA 56.357 56.357 56.483 -0.126 RESID 84 (L): CB 41.319 41.319 43.449 -2.130 RESID 84 (L): H 9.414 9.414 8.839 0.575 RESID 85 (A): N 127.577 127.577 128.575 -0.998 RESID 85 (A): HA 4.048 4.048 4.316 -0.268 RESID 85 (A): C 177.932 177.932 176.724 1.208 RESID 85 (A): CA 56.349 56.349 54.374 1.975 RESID 85 (A): CB 17.987 17.987 19.018 -1.031 RESID 85 (A): H 9.279 9.279 8.257 1.022 RESID 86 (A): N 116.071 116.071 117.181 -1.110 RESID 86 (A): HA 4.411 4.411 4.407 0.004 RESID 86 (A): C 176.153 176.153 176.505 -0.352 RESID 86 (A): CA 51.729 51.729 52.058 -0.329 RESID 86 (A): CB 19.310 19.310 19.094 0.216 RESID 86 (A): H 8.687 8.687 8.035 0.652 RESID 87 (E): N 118.959 118.959 119.340 -0.381 RESID 87 (E): HA 4.736 4.736 4.672 0.064 RESID 87 (E): C 171.677 171.677 173.718 -2.041 RESID 87 (E): CA 53.172 53.172 53.213 -0.041 RESID 87 (E): CB 29.973 29.973 29.724 0.249 RESID 87 (E): H 7.901 7.901 7.952 -0.051 RESID 88 (P): HA 4.343 4.343 4.415 -0.072 RESID 88 (P): C 177.303 177.303 175.817 1.486 RESID 88 (P): CA 62.918 62.918 63.668 -0.750 RESID 88 (P): CB 31.898 31.898 32.767 -0.869 RESID 89 (K): N 121.298 121.298 122.295 -0.997 RESID 89 (K): HA 4.227 4.227 4.406 -0.179 RESID 89 (K): C 177.690 177.690 176.152 1.538 RESID 89 (K): CA 56.802 56.802 56.003 0.799 RESID 89 (K): CB 33.504 33.504 32.837 0.667 RESID 89 (K): H 7.973 7.973 8.408 -0.435 RESID 90 (V): N 120.788 120.788 118.669 2.119 RESID 90 (V): HA 3.929 3.929 4.238 -0.309 RESID 90 (V): C 176.170 176.170 176.359 -0.189 RESID 90 (V): CA 63.217 63.217 63.056 0.161 RESID 90 (V): CB 32.346 32.346 33.296 -0.950 RESID 90 (V): H 8.216 8.216 8.161 0.055 RESID 91 (N): N 119.438 119.438 117.655 1.783 RESID 91 (N): HA 4.659 4.659 4.646 0.013 RESID 91 (N): C 175.173 175.173 174.841 0.332 RESID 91 (N): CA 53.037 53.037 54.173 -1.137 RESID 91 (N): CB 38.167 38.167 38.646 -0.479 RESID 91 (N): H 8.451 8.451 8.659 -0.208 RESID 92 (R): N 120.958 120.958 116.850 4.108 RESID 92 (R): HA 4.237 4.237 4.602 -0.365 RESID 92 (R): C 177.002 177.002 177.609 -0.607 RESID 92 (R): CA 56.644 56.644 55.727 0.916 RESID 92 (R): CB 30.526 30.526 29.510 1.016 RESID 92 (R): H 7.978 7.978 7.699 0.279 RESID 93 (G): N 110.275 110.275 109.897 0.378 RESID 93 (G): C 174.246 174.246 174.263 -0.017 RESID 93 (G): CA 45.384 45.384 45.224 0.160 RESID 93 (G): H 8.604 8.604 8.115 0.489 RESID 94 (K): N 120.750 120.750 116.266 4.484 RESID 94 (K): HA 4.297 4.297 3.844 0.453 RESID 94 (K): C 176.525 176.525 175.534 0.991 RESID 94 (K): CA 56.044 56.044 57.578 -1.534 RESID 94 (K): CB 33.025 33.025 31.333 1.692 RESID 94 (K): H 8.113 8.113 8.244 -0.131 RESID 95 (A): N 124.912 124.912 119.351 5.561 RESID 95 (A): HA 4.299 4.299 4.601 -0.302 RESID 95 (A): C 178.325 178.325 175.869 2.456 RESID 95 (A): CA 52.752 52.752 51.779 0.973 RESID 95 (A): CB 19.140 19.140 21.347 -2.207 RESID 95 (A): H 8.367 8.367 7.809 0.558 RESID 96 (G): N 108.328 108.328 107.660 0.668 RESID 96 (G): C 174.096 174.096 174.046 0.050 RESID 96 (G): CA 45.241 45.241 44.691 0.550 RESID 96 (G): H 8.390 8.390 8.459 -0.069 RESID 97 (V): N 119.774 119.774 121.177 -1.403 RESID 97 (V): HA 4.077 4.077 4.176 -0.099 RESID 97 (V): C 176.156 176.156 176.546 -0.390 RESID 97 (V): CA 62.299 62.299 61.759 0.540 RESID 97 (V): CB 32.854 32.854 32.739 0.115 RESID 97 (V): H 7.925 7.925 7.601 0.324 RESID 98 (K): N 126.024 126.024 123.863 2.161 RESID 98 (K): HA 4.326 4.326 4.330 -0.004 RESID 98 (K): C 176.427 176.427 176.182 0.245 RESID 98 (K): CA 56.101 56.101 56.207 -0.106 RESID 98 (K): CB 33.061 33.061 32.366 0.695 RESID 98 (K): H 8.473 8.473 8.420 0.053 RESID 99 (R): N 123.644 123.644 118.616 5.028 RESID 99 (R): HA 4.379 4.379 4.465 -0.086 RESID 99 (R): C 176.231 176.231 175.761 0.470 RESID 99 (R): CA 55.932 55.932 55.129 0.803 RESID 99 (R): CB 31.267 31.267 32.352 -1.085 RESID 99 (R): H 8.464 8.464 7.442 1.022 RESID 100 (S): N 117.863 117.863 117.346 0.517 RESID 100 (S): HA 4.449 4.449 4.354 0.095 RESID 100 (S): C 174.556 174.556 175.449 -0.893 RESID 100 (S): CA 57.985 57.985 59.536 -1.552 RESID 100 (S): CB 64.167 64.167 63.454 0.713 RESID 100 (S): H 8.516 8.516 8.647 -0.131 RESID 101 (A): N 126.048 126.048 121.093 4.955 RESID 101 (A): HA 4.257 4.257 4.053 0.204 RESID 101 (A): C 178.047 178.047 176.541 1.506 RESID 101 (A): CA 53.348 53.348 53.586 -0.238 RESID 101 (A): CB 18.945 18.945 18.066 0.879 RESID 101 (A): H 8.538 8.538 8.080 0.458 RESID 102 (A): N 121.566 121.566 119.209 2.357 RESID 102 (A): HA 4.225 4.225 4.611 -0.386 RESID 102 (A): C 178.254 178.254 178.095 0.159 RESID 102 (A): CA 53.045 53.045 52.253 0.792 RESID 102 (A): CB 19.043 19.043 19.749 -0.706 RESID 102 (A): H 8.212 8.212 7.815 0.397 RESID 103 (E): N 118.735 118.735 117.851 0.884 RESID 103 (E): HA 4.201 4.201 4.130 0.071 RESID 103 (E): C 176.516 176.516 176.437 0.079 RESID 103 (E): CA 56.656 56.656 58.726 -2.070 RESID 103 (E): CB 30.227 30.227 28.835 1.391 RESID 103 (E): H 8.071 8.071 8.984 -0.913 RESID 104 (M): N 120.106 120.106 114.065 6.041 RESID 104 (M): HA 4.326 4.326 4.584 -0.258 RESID 104 (M): C 175.862 175.862 175.290 0.572 RESID 104 (M): CA 55.939 55.939 55.147 0.792 RESID 104 (M): CB 32.999 32.999 32.600 0.399 RESID 104 (M): H 8.073 8.073 7.323 0.750 RESID 105 (Y): N 120.285 120.285 118.756 1.529 RESID 105 (Y): HA 4.653 4.653 4.785 -0.132 RESID 105 (Y): C 175.319 175.319 176.805 -1.486 RESID 105 (Y): CA 57.595 57.595 57.629 -0.034 RESID 105 (Y): CB 38.939 38.939 39.140 -0.201 RESID 105 (Y): H 8.126 8.126 7.576 0.550 N HA C CA CB H RESID 4 (N): 0.859 0.377 1.900 -0.155 -0.149 0.140 RESID 5 (V): 3.288 -0.430 1.570 3.230 -1.337 0.665 RESID 6 (T): 3.324 0.276 1.098 -0.896 -0.029 1.007 RESID 7 (N): 1.525 -0.056 2.893 -0.821 -0.467 -0.135 RESID 8 (K): -2.325 -0.389 4.356 2.746 -3.511 0.484 RESID 9 (T): -1.893 0.026 0.819 -0.154 -0.006 0.127 RESID 10 (D): -3.138 0.113 -2.804 -1.153 -1.778 0.008 RESID 11 (P): ----- -0.217 1.922 1.619 0.076 ----- RESID 12 (R): -0.373 -0.424 3.447 1.762 -1.800 -0.142 RESID 13 (S): 1.948 -0.276 3.076 -0.576 -1.140 -0.291 RESID 14 (M): 1.036 -0.241 1.856 -0.031 -1.227 0.526 RESID 15 (N): -0.714 -0.206 -3.560 -0.911 -0.700 0.397 RESID 16 (S): -8.605 -0.135 -0.931 -2.119 0.046 -0.613 RESID 17 (R): 1.255 0.456 -0.603 -1.055 -0.390 0.152 RESID 18 (V): -0.553 0.230 0.696 -1.010 -0.833 0.191 RESID 19 (F): -2.309 -0.139 -1.826 1.393 -0.875 -0.169 RESID 20 (I): -0.110 -0.214 -1.211 -0.516 1.101 -0.384 RESID 21 (G): 1.607 ----- -0.076 0.733 ----- 0.824 RESID 22 (N): 0.760 -0.031 0.319 -0.331 1.083 -1.430 RESID 23 (L): 0.143 -0.751 0.406 -0.712 -0.042 -0.660 RESID 24 (N): 0.971 0.277 0.114 -3.842 -2.936 0.291 RESID 25 (T): 11.012 0.278 0.521 -0.494 0.158 0.133 RESID 26 (L): 3.542 0.028 0.941 0.642 -0.759 -0.018 RESID 27 (V): -0.782 -0.128 -0.510 -0.193 2.455 -0.738 RESID 28 (V): 2.006 -0.304 -0.495 1.175 -0.894 0.575 RESID 29 (K): 0.220 -0.043 0.750 -0.949 -1.265 0.987 RESID 30 (K): 1.930 -0.419 1.114 2.904 0.851 0.283 RESID 31 (S): -2.509 -0.570 3.548 1.837 -1.800 0.526 RESID 32 (D): 0.696 -0.292 -0.283 1.431 -0.916 -0.908 RESID 33 (V): -0.142 -0.474 2.028 0.528 -0.407 -0.226 RESID 34 (E): 2.336 -0.456 2.768 2.968 0.586 -0.007 RESID 35 (A): 1.440 -0.426 3.138 2.778 -2.253 -0.117 RESID 36 (I): 0.341 -0.393 2.748 1.972 0.163 0.246 RESID 37 (F): -3.632 -0.599 2.094 3.400 -3.126 0.176 RESID 38 (S): 6.991 0.090 -0.080 1.289 -0.763 0.295 RESID 39 (K): 0.586 -0.141 0.938 1.000 0.153 -0.965 RESID 40 (Y): -3.764 -0.285 0.229 0.424 -1.964 -0.421 RESID 41 (G): 2.785 ----- -1.246 -0.276 ----- 0.128 RESID 42 (K): -3.941 -0.170 0.473 0.501 0.239 -0.441 RESID 43 (I): -0.196 -0.414 0.500 -0.399 0.209 0.087 RESID 44 (V): 1.358 -0.117 1.767 0.782 -0.538 -0.011 RESID 45 (G): 2.092 ----- -0.466 -0.657 ----- 0.135 RESID 46 (C): 3.895 -0.343 -0.292 0.141 -2.963 -0.180 RESID 47 (S): 3.203 0.156 -0.202 -0.694 0.664 -0.213 RESID 48 (V): -3.558 -0.140 -0.464 1.284 -0.425 0.178 RESID 49 (H): 6.362 -0.285 0.124 0.499 -0.828 -0.429 RESID 50 (K): 2.001 0.428 -1.831 0.254 -0.941 -0.306 RESID 51 (G): 2.820 ----- 1.288 -0.750 ----- -0.095 RESID 52 (F): -2.546 -0.326 -1.276 1.126 -0.577 -0.196 RESID 53 (A): 0.149 -0.161 -1.522 -0.557 2.237 0.469 RESID 54 (F): -4.257 -0.054 1.501 -0.231 -0.188 -0.381 RESID 55 (V): -1.852 -0.340 -0.803 1.176 -0.783 -0.746 RESID 56 (Q): 3.508 -0.308 -0.230 0.535 0.053 0.355 RESID 57 (Y): 3.611 -0.063 -1.253 2.104 -0.907 -0.048 RESID 58 (V): -3.156 0.247 0.310 -0.260 0.647 0.626 RESID 59 (N): 0.953 0.227 -1.037 0.078 1.604 -0.264 RESID 60 (E): 3.552 0.196 0.432 -0.730 0.523 -0.088 RESID 61 (R): -0.546 -0.044 0.780 0.938 -0.362 0.338 RESID 62 (N): 0.865 -0.040 -1.591 0.275 0.834 -0.204 RESID 63 (A): -3.416 -0.664 -0.473 0.214 -0.200 -0.509 RESID 64 (R): -3.344 -0.321 1.154 2.244 -0.444 0.287 RESID 65 (A): 2.294 -0.160 0.994 0.400 -0.441 0.260 RESID 66 (A): 3.570 -1.700 -0.168 -0.196 0.242 0.141 RESID 67 (V): -1.696 -0.348 0.233 -0.262 0.302 -0.702 RESID 68 (A): -1.949 -0.212 2.619 0.917 -0.633 0.009 RESID 69 (G): -1.521 ----- 0.744 1.064 ----- 0.826 RESID 70 (E): -1.850 0.289 1.383 -0.728 -0.616 0.049 RESID 71 (D): -2.931 -0.085 1.658 1.508 1.144 0.432 RESID 72 (G): 0.579 ----- -0.564 0.619 ----- 0.121 RESID 73 (R): 3.229 -0.254 0.456 1.594 0.079 0.072 RESID 74 (M): 4.465 0.124 0.897 0.351 -1.255 0.367 RESID 75 (I): 1.800 -0.039 -0.345 -0.881 -0.994 -0.164 RESID 76 (A): 2.079 0.043 -0.507 -0.388 -0.113 0.501 RESID 77 (G): -1.098 ----- 0.308 0.892 ----- 0.107 RESID 78 (Q): -1.322 0.074 -0.801 -0.161 0.529 -0.412 RESID 79 (V): -3.700 -0.416 0.008 -0.987 -0.134 0.021 RESID 80 (L): 1.733 -0.417 0.114 2.505 -0.940 0.451 RESID 81 (D): 1.812 -0.105 -0.131 -0.752 0.336 -0.579 RESID 82 (I): -0.044 0.690 -0.352 -0.953 0.204 -0.020 RESID 83 (N): -6.332 -0.167 0.802 0.984 0.526 -0.359 RESID 84 (L): 1.037 0.361 2.674 -0.126 -2.130 0.575 RESID 85 (A): -0.998 -0.268 1.208 1.975 -1.031 1.022 RESID 86 (A): -1.110 0.004 -0.352 -0.329 0.216 0.652 RESID 87 (E): -0.381 0.064 -2.041 -0.041 0.249 -0.051 RESID 88 (P): ----- -0.072 1.486 -0.750 -0.869 ----- RESID 89 (K): -0.997 -0.179 1.538 0.799 0.667 -0.435 RESID 90 (V): 2.119 -0.309 -0.189 0.161 -0.950 0.055 RESID 91 (N): 1.783 0.013 0.332 -1.137 -0.479 -0.208 RESID 92 (R): 4.108 -0.365 -0.607 0.916 1.016 0.279 RESID 93 (G): 0.378 ----- -0.017 0.160 ----- 0.489 RESID 94 (K): 4.484 0.453 0.991 -1.534 1.692 -0.131 RESID 95 (A): 5.561 -0.302 2.456 0.973 -2.207 0.558 RESID 96 (G): 0.668 ----- 0.050 0.550 ----- -0.069 RESID 97 (V): -1.403 -0.099 -0.390 0.540 0.115 0.324 RESID 98 (K): 2.161 -0.004 0.245 -0.106 0.695 0.053 RESID 99 (R): 5.028 -0.086 0.470 0.803 -1.085 1.022 RESID 100 (S): 0.517 0.095 -0.893 -1.552 0.713 -0.131 RESID 101 (A): 4.955 0.204 1.506 -0.238 0.879 0.458 RESID 102 (A): 2.357 -0.386 0.159 0.792 -0.706 0.397 RESID 103 (E): 0.884 0.071 0.079 -2.070 1.391 -0.913 RESID 104 (M): 6.041 -0.258 0.572 0.792 0.399 0.750 RESID 105 (Y): 1.529 -0.132 -1.486 -0.034 -0.201 0.550 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 100 Average Difference: -0.651 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 112 Average Difference: 0.086 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.451 ppm Count: 103 Average Difference: -0.409 +/- 1.399 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 103 Average Difference: -0.310 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 94 Average Difference: 0.323 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 100 Average Difference: -0.057 +/- 0.467 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.468 0.085 RESID 3 (S): C 173.408 173.408 175.536 -2.128 RESID 3 (S): CA 58.273 58.273 57.010 1.263 RESID 3 (S): CB 63.940 63.940 64.089 -0.149 RESID 4 (N): N 120.235 120.235 120.262 -0.027 RESID 4 (N): HA 5.217 5.217 4.931 0.286 RESID 4 (N): C 176.243 176.243 174.908 1.335 RESID 4 (N): CA 53.044 53.044 53.354 -0.310 RESID 4 (N): CB 38.732 38.732 38.605 0.127 RESID 4 (N): H 8.774 8.774 8.625 0.149 RESID 5 (V): N 122.554 122.554 121.164 1.390 RESID 5 (V): HA 3.769 3.769 4.212 -0.443 RESID 5 (V): C 177.223 177.223 175.180 2.043 RESID 5 (V): CA 65.811 65.811 62.380 3.430 RESID 5 (V): CB 30.874 30.874 33.086 -2.212 RESID 5 (V): H 8.315 8.315 7.335 0.980 RESID 6 (T): N 118.503 118.503 114.736 3.767 RESID 6 (T): HA 4.678 4.678 4.427 0.251 RESID 6 (T): C 174.350 174.350 173.680 0.670 RESID 6 (T): CA 60.560 60.560 61.270 -0.710 RESID 6 (T): CB 69.833 69.833 69.927 -0.094 RESID 6 (T): H 9.394 9.394 8.301 1.093 RESID 7 (N): N 120.872 120.872 120.970 -0.098 RESID 7 (N): HA 4.556 4.556 4.717 -0.161 RESID 7 (N): C 176.866 176.866 173.763 3.103 RESID 7 (N): CA 51.897 51.897 52.756 -0.859 RESID 7 (N): CB 38.082 38.082 38.357 -0.275 RESID 7 (N): H 7.976 7.976 8.134 -0.158 RESID 8 (K): N 121.728 121.728 123.711 -1.983 RESID 8 (K): HA 4.256 4.256 4.671 -0.415 RESID 8 (K): C 180.142 180.142 175.643 4.499 RESID 8 (K): CA 58.200 58.200 55.813 2.387 RESID 8 (K): CB 32.292 32.292 35.787 -3.495 RESID 8 (K): H 8.572 8.572 8.042 0.530 RESID 9 (T): N 110.858 110.858 111.905 -1.047 RESID 9 (T): HA 4.463 4.463 4.482 -0.019 RESID 9 (T): C 174.485 174.485 173.683 0.802 RESID 9 (T): CA 61.246 61.246 60.873 0.373 RESID 9 (T): CB 69.039 69.039 69.367 -0.328 RESID 9 (T): H 8.691 8.691 8.600 0.091 RESID 10 (D): N 121.014 121.014 124.241 -3.227 RESID 10 (D): HA 4.825 4.825 4.735 0.090 RESID 10 (D): C 173.946 173.946 176.691 -2.745 RESID 10 (D): CA 52.564 52.564 53.394 -0.830 RESID 10 (D): CB 39.601 39.601 41.378 -1.777 RESID 10 (D): H 7.907 7.907 7.986 -0.079 RESID 11 (P): HA 4.155 4.155 4.379 -0.224 RESID 11 (P): C 178.421 178.421 176.523 1.898 RESID 11 (P): CA 66.241 66.241 64.617 1.624 RESID 11 (P): CB 32.198 32.198 32.121 0.077 RESID 12 (R): N 116.361 116.361 116.594 -0.233 RESID 12 (R): HA 4.092 4.092 4.558 -0.466 RESID 12 (R): C 180.446 180.446 177.028 3.418 RESID 12 (R): CA 59.535 59.535 57.365 2.170 RESID 12 (R): CB 29.250 29.250 31.396 -2.146 RESID 12 (R): H 7.940 7.940 8.154 -0.214 RESID 13 (S): N 119.379 119.379 116.000 3.379 RESID 13 (S): HA 4.052 4.052 4.468 -0.416 RESID 13 (S): C 178.762 178.762 175.375 3.387 RESID 13 (S): CA 61.529 61.529 60.927 0.602 RESID 13 (S): CB 61.778 61.778 63.651 -1.873 RESID 13 (S): H 8.143 8.143 8.155 -0.012 RESID 14 (M): N 120.327 120.327 115.170 5.157 RESID 14 (M): HA 4.097 4.097 4.489 -0.392 RESID 14 (M): C 178.576 178.576 175.007 3.569 RESID 14 (M): CA 58.293 58.293 57.337 0.956 RESID 14 (M): CB 31.813 31.813 33.253 -1.440 RESID 14 (M): H 8.238 8.238 7.631 0.607 RESID 15 (N): N 115.378 115.378 116.266 -0.888 RESID 15 (N): HA 4.625 4.625 4.820 -0.195 RESID 15 (N): C 172.556 172.556 176.718 -4.162 RESID 15 (N): CA 54.029 54.029 54.539 -0.510 RESID 15 (N): CB 38.650 38.650 40.299 -1.649 RESID 15 (N): H 7.968 7.968 7.604 0.364 RESID 16 (S): N 106.215 106.215 114.625 -8.410 RESID 16 (S): HA 4.495 4.495 4.650 -0.155 RESID 16 (S): C 172.121 172.121 173.899 -1.778 RESID 16 (S): CA 56.785 56.785 59.030 -2.245 RESID 16 (S): CB 63.428 63.428 63.761 -0.333 RESID 16 (S): H 7.253 7.253 7.910 -0.657 RESID 17 (R): N 123.348 123.348 122.048 1.300 RESID 17 (R): HA 5.592 5.592 5.166 0.426 RESID 17 (R): C 174.491 174.491 175.103 -0.612 RESID 17 (R): CA 54.379 54.379 55.483 -1.104 RESID 17 (R): CB 32.909 32.909 33.399 -0.490 RESID 17 (R): H 7.405 7.405 7.672 -0.267 RESID 18 (V): N 122.328 122.328 122.756 -0.428 RESID 18 (V): HA 4.709 4.709 4.477 0.232 RESID 18 (V): C 174.863 174.863 174.221 0.642 RESID 18 (V): CA 60.657 60.657 61.616 -0.959 RESID 18 (V): CB 34.302 34.302 35.099 -0.797 RESID 18 (V): H 9.260 9.260 9.021 0.239 RESID 19 (F): N 126.010 126.010 128.570 -2.560 RESID 19 (F): HA 4.466 4.466 4.385 0.081 RESID 19 (F): C 171.967 171.967 173.764 -1.797 RESID 19 (F): CA 57.109 57.109 56.054 1.055 RESID 19 (F): CB 41.023 41.023 41.664 -0.641 RESID 19 (F): H 9.159 9.159 9.211 -0.052 RESID 20 (I): N 126.422 126.422 126.443 -0.021 RESID 20 (I): HA 3.861 3.861 4.045 -0.184 RESID 20 (I): C 173.050 173.050 174.196 -1.146 RESID 20 (I): CA 59.348 59.348 59.807 -0.459 RESID 20 (I): CB 39.200 39.200 38.188 1.012 RESID 20 (I): H 7.716 7.716 8.030 -0.314 RESID 21 (G): N 113.182 113.182 111.778 1.404 RESID 21 (G): C 173.769 173.769 173.868 -0.099 RESID 21 (G): CA 43.860 43.860 43.202 0.658 RESID 21 (G): H 8.550 8.550 7.965 0.585 RESID 22 (N): N 116.072 116.072 115.655 0.417 RESID 22 (N): HA 4.347 4.347 4.379 -0.032 RESID 22 (N): C 174.205 174.205 173.846 0.359 RESID 22 (N): CA 53.433 53.433 53.754 -0.321 RESID 22 (N): CB 38.826 38.826 37.716 1.110 RESID 22 (N): H 7.291 7.291 8.723 -1.432 RESID 23 (L): N 118.873 118.873 118.960 -0.087 RESID 23 (L): HA 3.928 3.928 4.701 -0.773 RESID 23 (L): C 176.551 176.551 176.092 0.459 RESID 23 (L): CA 52.665 52.665 53.285 -0.620 RESID 23 (L): CB 44.349 44.349 44.487 -0.138 RESID 23 (L): H 7.279 7.279 8.004 -0.725 RESID 24 (N): N 124.260 124.260 123.451 0.809 RESID 24 (N): HA 4.759 4.759 4.480 0.279 RESID 24 (N): C 175.831 175.831 175.646 0.185 RESID 24 (N): CA 51.640 51.640 55.395 -3.755 RESID 24 (N): CB 35.555 35.555 38.478 -2.923 RESID 24 (N): H 9.075 9.075 8.801 0.274 RESID 25 (T): N 118.101 118.101 106.832 11.269 RESID 25 (T): HA 4.377 4.377 4.116 0.261 RESID 25 (T): C 175.286 175.286 173.872 1.414 RESID 25 (T): CA 63.324 63.324 63.491 -0.167 RESID 25 (T): CB 67.439 67.439 67.445 -0.006 RESID 25 (T): H 8.226 8.226 8.075 0.151 RESID 26 (L): N 121.285 121.285 117.097 4.188 RESID 26 (L): HA 4.311 4.311 4.498 -0.187 RESID 26 (L): C 178.244 178.244 177.151 1.093 RESID 26 (L): CA 57.314 57.314 56.215 1.099 RESID 26 (L): CB 41.328 41.328 42.233 -0.905 RESID 26 (L): H 7.670 7.670 7.851 -0.181 RESID 27 (V): N 114.562 114.562 115.980 -1.418 RESID 27 (V): HA 4.047 4.047 4.192 -0.145 RESID 27 (V): C 175.200 175.200 175.959 -0.759 RESID 27 (V): CA 63.031 63.031 62.379 0.652 RESID 27 (V): CB 35.182 35.182 33.416 1.766 RESID 27 (V): H 6.790 6.790 7.625 -0.835 RESID 28 (V): N 121.996 121.996 120.676 1.320 RESID 28 (V): HA 3.859 3.859 4.178 -0.319 RESID 28 (V): C 174.352 174.352 174.500 -0.148 RESID 28 (V): CA 63.192 63.192 61.344 1.848 RESID 28 (V): CB 31.941 31.941 32.980 -1.039 RESID 28 (V): H 8.276 8.276 7.549 0.727 RESID 29 (K): N 124.228 124.228 124.458 -0.230 RESID 29 (K): HA 4.602 4.602 4.668 -0.066 RESID 29 (K): C 177.959 177.959 176.379 1.580 RESID 29 (K): CA 53.646 53.646 55.040 -1.394 RESID 29 (K): CB 34.395 34.395 35.741 -1.346 RESID 29 (K): H 8.925 8.925 8.019 0.906 RESID 30 (K): N 123.350 123.350 120.569 2.781 RESID 30 (K): HA 3.654 3.654 3.972 -0.318 RESID 30 (K): C 177.639 177.639 177.083 0.556 RESID 30 (K): CA 61.400 61.400 58.907 2.493 RESID 30 (K): CB 32.649 32.649 31.969 0.680 RESID 30 (K): H 8.993 8.993 8.629 0.364 RESID 31 (S): N 111.465 111.465 113.391 -1.926 RESID 31 (S): HA 4.167 4.167 4.657 -0.490 RESID 31 (S): C 177.617 177.617 174.386 3.231 RESID 31 (S): CA 61.389 61.389 58.719 2.670 RESID 31 (S): CB 61.533 61.533 63.419 -1.886 RESID 31 (S): H 8.669 8.669 8.165 0.504 RESID 32 (D): N 122.187 122.187 121.797 0.390 RESID 32 (D): HA 4.520 4.520 4.806 -0.286 RESID 32 (D): C 178.194 178.194 178.354 -0.160 RESID 32 (D): CA 57.188 57.188 55.986 1.202 RESID 32 (D): CB 41.847 41.847 42.458 -0.611 RESID 32 (D): H 7.141 7.141 8.071 -0.930 RESID 33 (V): N 120.138 120.138 120.334 -0.196 RESID 33 (V): HA 3.461 3.461 3.938 -0.477 RESID 33 (V): C 178.624 178.624 176.653 1.971 RESID 33 (V): CA 67.374 67.374 66.881 0.493 RESID 33 (V): CB 31.285 31.285 31.683 -0.398 RESID 33 (V): H 7.956 7.956 8.288 -0.332 RESID 34 (E): N 118.717 118.717 116.384 2.333 RESID 34 (E): HA 3.754 3.754 4.224 -0.470 RESID 34 (E): C 178.701 178.701 175.970 2.731 RESID 34 (E): CA 60.505 60.505 57.499 3.006 RESID 34 (E): CB 29.344 29.344 28.823 0.521 RESID 34 (E): H 8.637 8.637 8.564 0.073 RESID 35 (A): N 121.541 121.541 120.011 1.530 RESID 35 (A): HA 4.149 4.149 4.674 -0.525 RESID 35 (A): C 180.483 180.483 176.978 3.505 RESID 35 (A): CA 55.516 55.516 52.434 3.082 RESID 35 (A): CB 18.048 18.048 20.707 -2.659 RESID 35 (A): H 7.823 7.823 7.826 -0.003 RESID 36 (I): N 117.449 117.449 117.858 -0.409 RESID 36 (I): HA 3.663 3.663 4.071 -0.408 RESID 36 (I): C 178.665 178.665 176.204 2.461 RESID 36 (I): CA 64.811 64.811 62.498 2.313 RESID 36 (I): CB 39.790 39.790 39.638 0.152 RESID 36 (I): H 7.773 7.773 7.510 0.263 RESID 37 (F): N 113.524 113.524 117.218 -3.694 RESID 37 (F): HA 4.358 4.358 4.985 -0.627 RESID 37 (F): C 179.593 179.593 177.530 2.063 RESID 37 (F): CA 62.680 62.680 59.608 3.072 RESID 37 (F): CB 37.210 37.210 40.481 -3.271 RESID 37 (F): H 8.566 8.566 8.276 0.290 RESID 38 (S): N 122.025 122.025 114.805 7.220 RESID 38 (S): HA 4.821 4.821 4.679 0.142 RESID 38 (S): C 175.439 175.439 175.472 -0.033 RESID 38 (S): CA 61.519 61.519 60.205 1.314 RESID 38 (S): CB 62.765 62.765 63.526 -0.761 RESID 38 (S): H 8.834 8.834 8.547 0.287 RESID 39 (K): N 119.387 119.387 118.823 0.564 RESID 39 (K): HA 3.961 3.961 4.094 -0.133 RESID 39 (K): C 177.064 177.064 176.159 0.905 RESID 39 (K): CA 58.279 58.279 57.230 1.048 RESID 39 (K): CB 31.586 31.586 31.431 0.155 RESID 39 (K): H 7.054 7.054 7.944 -0.890 RESID 40 (Y): N 114.433 114.433 118.271 -3.838 RESID 40 (Y): HA 4.277 4.277 4.558 -0.281 RESID 40 (Y): C 174.842 174.842 174.614 0.228 RESID 40 (Y): CA 58.850 58.850 58.399 0.451 RESID 40 (Y): CB 38.427 38.427 40.383 -1.956 RESID 40 (Y): H 6.956 6.956 7.417 -0.461 RESID 41 (G): N 106.514 106.514 103.815 2.699 RESID 41 (G): C 170.573 170.573 171.793 -1.220 RESID 41 (G): CA 44.556 44.556 44.818 -0.262 RESID 41 (G): H 7.428 7.428 7.393 0.035 RESID 42 (K): N 117.788 117.788 121.787 -3.999 RESID 42 (K): HA 4.197 4.197 4.350 -0.153 RESID 42 (K): C 176.536 176.536 176.038 0.498 RESID 42 (K): CA 57.136 57.136 56.678 0.458 RESID 42 (K): CB 32.967 32.967 32.736 0.231 RESID 42 (K): H 8.034 8.034 8.464 -0.430 RESID 43 (I): N 127.104 127.104 127.340 -0.236 RESID 43 (I): HA 4.024 4.024 4.504 -0.480 RESID 43 (I): C 176.993 176.993 176.595 0.398 RESID 43 (I): CA 61.380 61.380 61.759 -0.379 RESID 43 (I): CB 38.913 38.913 38.638 0.275 RESID 43 (I): H 8.711 8.711 8.660 0.051 RESID 44 (V): N 121.993 121.993 121.007 0.986 RESID 44 (V): HA 4.364 4.364 4.510 -0.146 RESID 44 (V): C 176.853 176.853 175.341 1.512 RESID 44 (V): CA 61.858 61.858 60.906 0.952 RESID 44 (V): CB 32.552 32.552 33.346 -0.794 RESID 44 (V): H 8.711 8.711 8.777 -0.066 RESID 45 (G): N 109.507 109.507 107.481 2.026 RESID 45 (G): C 171.266 171.266 172.089 -0.823 RESID 45 (G): CA 45.009 45.009 45.689 -0.680 RESID 45 (G): H 7.530 7.530 7.517 0.013 RESID 46 (C): N 124.546 124.546 117.234 7.312 RESID 46 (C): HA 5.031 5.031 5.464 -0.433 RESID 46 (C): C 172.073 172.073 172.281 -0.208 RESID 46 (C): CA 57.963 57.963 56.328 1.635 RESID 46 (C): CB 28.342 28.342 31.522 -3.180 RESID 46 (C): H 8.982 8.982 9.208 -0.226 RESID 47 (S): N 122.933 122.933 116.169 6.764 RESID 47 (S): HA 4.908 4.908 4.709 0.199 RESID 47 (S): C 171.849 171.849 172.292 -0.443 RESID 47 (S): CA 56.585 56.585 57.512 -0.927 RESID 47 (S): CB 65.733 65.733 65.442 0.291 RESID 47 (S): H 8.569 8.569 8.729 -0.160 RESID 48 (V): N 121.588 121.588 126.265 -4.677 RESID 48 (V): HA 4.138 4.138 4.177 -0.039 RESID 48 (V): C 173.991 173.991 174.659 -0.668 RESID 48 (V): CA 62.310 62.310 60.836 1.474 RESID 48 (V): CB 33.924 33.924 34.263 -0.339 RESID 48 (V): H 8.565 8.565 8.250 0.315 RESID 49 (H): N 130.308 130.308 123.219 7.089 RESID 49 (H): HA 4.432 4.432 4.683 -0.251 RESID 49 (H): C 173.950 173.950 173.785 0.165 RESID 49 (H): CA 54.651 54.651 54.180 0.471 RESID 49 (H): CB 31.553 31.553 32.260 -0.707 RESID 49 (H): H 8.441 8.441 8.808 -0.367 RESID 50 (K): N 121.937 121.937 119.916 2.021 RESID 50 (K): HA 4.460 4.460 4.030 0.430 RESID 50 (K): C 175.528 175.528 177.377 -1.849 RESID 50 (K): CA 56.289 56.289 56.056 0.233 RESID 50 (K): CB 30.478 30.478 31.538 -1.060 RESID 50 (K): H 7.926 7.926 8.213 -0.287 RESID 51 (G): N 114.868 114.868 112.121 2.747 RESID 51 (G): C 174.253 174.253 172.986 1.267 RESID 51 (G): CA 45.520 45.520 46.309 -0.789 RESID 51 (G): H 8.644 8.644 8.729 -0.085 RESID 52 (F): N 112.790 112.790 115.584 -2.794 RESID 52 (F): HA 5.248 5.248 5.598 -0.350 RESID 52 (F): C 171.606 171.606 172.886 -1.280 RESID 52 (F): CA 55.230 55.230 54.051 1.179 RESID 52 (F): CB 41.045 41.045 41.646 -0.601 RESID 52 (F): H 7.005 7.005 7.198 -0.193 RESID 53 (A): N 119.858 119.858 119.691 0.167 RESID 53 (A): HA 4.835 4.835 5.069 -0.234 RESID 53 (A): C 173.030 173.030 174.555 -1.525 RESID 53 (A): CA 50.346 50.346 50.820 -0.474 RESID 53 (A): CB 24.733 24.733 22.541 2.192 RESID 53 (A): H 8.724 8.724 8.337 0.387 RESID 54 (F): N 112.158 112.158 116.167 -4.009 RESID 54 (F): HA 5.580 5.580 5.575 0.005 RESID 54 (F): C 175.765 175.765 174.122 1.643 RESID 54 (F): CA 56.604 56.604 57.047 -0.444 RESID 54 (F): CB 44.294 44.294 44.462 -0.169 RESID 54 (F): H 8.764 8.764 9.142 -0.378 RESID 55 (V): N 118.628 118.628 121.129 -2.501 RESID 55 (V): HA 4.212 4.212 4.488 -0.276 RESID 55 (V): C 172.807 172.807 173.632 -0.825 RESID 55 (V): CA 61.877 61.877 61.082 0.795 RESID 55 (V): CB 34.953 34.953 35.837 -0.883 RESID 55 (V): H 8.310 8.310 8.986 -0.676 RESID 56 (Q): N 128.402 128.402 124.441 3.961 RESID 56 (Q): HA 4.565 4.565 4.753 -0.188 RESID 56 (Q): C 173.894 173.894 174.200 -0.306 RESID 56 (Q): CA 54.213 54.213 53.877 0.336 RESID 56 (Q): CB 32.106 32.106 31.906 0.200 RESID 56 (Q): H 9.253 9.253 8.901 0.352 RESID 57 (Y): N 127.617 127.617 124.134 3.483 RESID 57 (Y): HA 5.281 5.281 5.405 -0.124 RESID 57 (Y): C 175.610 175.610 176.803 -1.193 RESID 57 (Y): CA 58.691 58.691 56.456 2.235 RESID 57 (Y): CB 40.069 40.069 40.936 -0.867 RESID 57 (Y): H 8.919 8.919 8.986 -0.067 RESID 58 (V): N 116.705 116.705 118.653 -1.948 RESID 58 (V): HA 4.113 4.113 3.879 0.234 RESID 58 (V): C 175.860 175.860 175.727 0.133 RESID 58 (V): CA 64.029 64.029 64.552 -0.523 RESID 58 (V): CB 33.049 33.049 32.205 0.844 RESID 58 (V): H 9.458 9.458 8.805 0.653 RESID 59 (N): N 112.563 112.563 114.052 -1.489 RESID 59 (N): HA 5.150 5.150 4.807 0.343 RESID 59 (N): C 174.483 174.483 175.032 -0.549 RESID 59 (N): CA 51.952 51.952 52.327 -0.374 RESID 59 (N): CB 42.177 42.177 40.057 2.120 RESID 59 (N): H 7.230 7.230 7.417 -0.187 RESID 60 (E): N 124.320 124.320 121.017 3.303 RESID 60 (E): HA 4.315 4.315 4.210 0.105 RESID 60 (E): C 178.202 178.202 177.866 0.336 RESID 60 (E): CA 58.781 58.781 59.464 -0.683 RESID 60 (E): CB 30.378 30.378 29.746 0.632 RESID 60 (E): H 8.807 8.807 8.946 -0.139 RESID 61 (R): N 118.347 118.347 118.987 -0.640 RESID 61 (R): HA 3.990 3.990 4.038 -0.048 RESID 61 (R): C 179.341 179.341 178.544 0.797 RESID 61 (R): CA 59.467 59.467 58.559 0.908 RESID 61 (R): CB 29.401 29.401 29.757 -0.356 RESID 61 (R): H 8.620 8.620 8.309 0.311 RESID 62 (N): N 118.085 118.085 117.218 0.867 RESID 62 (N): HA 4.277 4.277 4.332 -0.055 RESID 62 (N): C 174.852 174.852 176.451 -1.599 RESID 62 (N): CA 56.465 56.465 56.193 0.272 RESID 62 (N): CB 39.007 39.007 38.212 0.795 RESID 62 (N): H 7.781 7.781 7.971 -0.190 RESID 63 (A): N 119.580 119.580 123.179 -3.599 RESID 63 (A): HA 3.748 3.748 4.436 -0.688 RESID 63 (A): C 178.862 178.862 179.339 -0.477 RESID 63 (A): CA 54.961 54.961 54.774 0.187 RESID 63 (A): CB 18.541 18.541 18.761 -0.220 RESID 63 (A): H 6.775 6.775 7.342 -0.567 RESID 64 (R): N 114.991 114.991 118.427 -3.436 RESID 64 (R): HA 3.840 3.840 4.152 -0.312 RESID 64 (R): C 179.776 179.776 178.644 1.132 RESID 64 (R): CA 60.182 60.182 57.966 2.216 RESID 64 (R): CB 29.247 29.247 29.665 -0.418 RESID 64 (R): H 8.737 8.737 8.456 0.281 RESID 65 (A): N 123.698 123.698 121.383 2.315 RESID 65 (A): HA 4.127 4.127 4.280 -0.153 RESID 65 (A): C 179.561 179.561 178.606 0.955 RESID 65 (A): CA 54.948 54.948 54.580 0.368 RESID 65 (A): CB 17.891 17.891 18.337 -0.446 RESID 65 (A): H 7.820 7.820 7.558 0.262 RESID 66 (A): N 123.811 123.811 120.216 3.595 RESID 66 (A): HA 2.067 2.067 3.781 -1.714 RESID 66 (A): C 179.260 179.260 179.456 -0.196 RESID 66 (A): CA 54.309 54.309 54.530 -0.221 RESID 66 (A): CB 19.308 19.308 19.077 0.231 RESID 66 (A): H 7.538 7.538 7.401 0.137 RESID 67 (V): N 116.571 116.571 118.260 -1.689 RESID 67 (V): HA 3.355 3.355 3.710 -0.355 RESID 67 (V): C 177.744 177.744 177.541 0.203 RESID 67 (V): CA 66.530 66.530 66.774 -0.244 RESID 67 (V): CB 31.967 31.967 31.666 0.301 RESID 67 (V): H 7.612 7.612 8.369 -0.757 RESID 68 (A): N 118.239 118.239 120.357 -2.118 RESID 68 (A): HA 4.121 4.121 4.370 -0.249 RESID 68 (A): C 180.749 180.749 178.156 2.593 RESID 68 (A): CA 54.352 54.352 53.466 0.886 RESID 68 (A): CB 18.097 18.097 18.674 -0.577 RESID 68 (A): H 7.549 7.549 7.525 0.024 RESID 69 (G): N 103.748 103.748 105.247 -1.499 RESID 69 (G): C 175.627 175.627 174.849 0.778 RESID 69 (G): CA 46.086 46.086 45.021 1.065 RESID 69 (G): H 8.135 8.135 7.322 0.813 RESID 70 (E): N 114.571 114.571 116.368 -1.797 RESID 70 (E): HA 4.632 4.632 4.350 0.282 RESID 70 (E): C 176.392 176.392 175.011 1.381 RESID 70 (E): CA 55.198 55.198 55.950 -0.752 RESID 70 (E): CB 31.372 31.372 32.033 -0.661 RESID 70 (E): H 7.653 7.653 7.610 0.043 RESID 71 (D): N 118.127 118.127 121.131 -3.004 RESID 71 (D): HA 4.285 4.285 4.376 -0.091 RESID 71 (D): C 178.699 178.699 177.034 1.665 RESID 71 (D): CA 57.542 57.542 56.034 1.508 RESID 71 (D): CB 41.370 41.370 40.194 1.176 RESID 71 (D): H 8.026 8.026 7.610 0.416 RESID 72 (G): N 114.353 114.353 113.731 0.622 RESID 72 (G): C 173.792 173.792 174.362 -0.570 RESID 72 (G): CA 45.759 45.759 45.131 0.628 RESID 72 (G): H 8.292 8.292 8.159 0.133 RESID 73 (R): N 121.996 121.996 118.787 3.209 RESID 73 (R): HA 4.186 4.186 4.436 -0.250 RESID 73 (R): C 175.188 175.188 174.739 0.449 RESID 73 (R): CA 56.476 56.476 54.922 1.554 RESID 73 (R): CB 31.319 31.319 31.230 0.089 RESID 73 (R): H 7.981 7.981 7.925 0.056 RESID 74 (M): N 125.120 125.120 120.591 4.529 RESID 74 (M): HA 4.795 4.795 4.547 0.248 RESID 74 (M): C 175.727 175.727 174.826 0.901 RESID 74 (M): CA 55.054 55.054 54.717 0.337 RESID 74 (M): CB 33.076 33.076 34.299 -1.223 RESID 74 (M): H 8.710 8.710 8.344 0.366 RESID 75 (I): N 127.530 127.530 125.768 1.762 RESID 75 (I): HA 4.387 4.387 4.426 -0.039 RESID 75 (I): C 175.277 175.277 175.643 -0.366 RESID 75 (I): CA 59.731 59.731 60.591 -0.860 RESID 75 (I): CB 40.407 40.407 41.372 -0.965 RESID 75 (I): H 8.583 8.583 8.751 -0.168 RESID 76 (A): N 132.166 132.166 130.097 2.069 RESID 76 (A): HA 4.032 4.032 3.992 0.040 RESID 76 (A): C 177.206 177.206 177.714 -0.508 RESID 76 (A): CA 52.872 52.872 53.258 -0.386 RESID 76 (A): CB 17.248 17.248 17.363 -0.115 RESID 76 (A): H 9.540 9.540 9.039 0.501 RESID 77 (G): N 101.685 101.685 102.796 -1.111 RESID 77 (G): C 174.206 174.206 173.893 0.313 RESID 77 (G): CA 45.767 45.767 44.876 0.891 RESID 77 (G): H 8.446 8.446 8.341 0.105 RESID 78 (Q): N 118.947 118.947 120.223 -1.276 RESID 78 (Q): HA 4.731 4.731 4.702 0.029 RESID 78 (Q): C 174.047 174.047 175.020 -0.973 RESID 78 (Q): CA 54.261 54.261 54.283 -0.022 RESID 78 (Q): CB 32.104 32.104 31.415 0.689 RESID 78 (Q): H 7.708 7.708 8.154 -0.446 RESID 79 (V): N 123.383 123.383 126.783 -3.400 RESID 79 (V): HA 4.014 4.014 4.464 -0.450 RESID 79 (V): C 176.348 176.348 176.361 -0.013 RESID 79 (V): CA 62.668 62.668 63.322 -0.654 RESID 79 (V): CB 32.129 32.129 31.946 0.183 RESID 79 (V): H 8.570 8.570 8.556 0.014 RESID 80 (L): N 128.544 128.544 126.714 1.830 RESID 80 (L): HA 4.308 4.308 4.741 -0.433 RESID 80 (L): C 176.522 176.522 176.424 0.098 RESID 80 (L): CA 55.901 55.901 53.461 2.440 RESID 80 (L): CB 42.899 42.899 43.796 -0.897 RESID 80 (L): H 9.002 9.002 8.545 0.457 RESID 81 (D): N 124.135 124.135 122.404 1.731 RESID 81 (D): HA 5.221 5.221 5.306 -0.085 RESID 81 (D): C 174.660 174.660 174.872 -0.212 RESID 81 (D): CA 52.987 52.987 53.670 -0.683 RESID 81 (D): CB 42.767 42.767 42.197 0.570 RESID 81 (D): H 7.718 7.718 8.489 -0.771 RESID 82 (I): N 123.344 123.344 123.484 -0.140 RESID 82 (I): HA 5.397 5.397 4.676 0.721 RESID 82 (I): C 174.521 174.521 174.797 -0.276 RESID 82 (I): CA 59.134 59.134 60.178 -1.044 RESID 82 (I): CB 40.967 40.967 40.438 0.529 RESID 82 (I): H 9.071 9.071 8.959 0.112 RESID 83 (N): N 116.447 116.447 123.147 -6.700 RESID 83 (N): HA 4.842 4.842 4.991 -0.149 RESID 83 (N): C 174.566 174.566 173.862 0.704 RESID 83 (N): CA 53.128 53.128 52.101 1.027 RESID 83 (N): CB 43.074 43.074 42.560 0.514 RESID 83 (N): H 8.494 8.494 8.901 -0.407 RESID 84 (L): N 123.786 123.786 123.095 0.691 RESID 84 (L): HA 4.720 4.720 4.340 0.380 RESID 84 (L): C 180.969 180.969 178.188 2.781 RESID 84 (L): CA 56.357 56.357 56.493 -0.136 RESID 84 (L): CB 41.319 41.319 43.323 -2.004 RESID 84 (L): H 9.414 9.414 8.793 0.621 RESID 85 (A): N 127.577 127.577 128.544 -0.967 RESID 85 (A): HA 4.048 4.048 4.327 -0.279 RESID 85 (A): C 177.932 177.932 176.598 1.334 RESID 85 (A): CA 56.349 56.349 54.240 2.109 RESID 85 (A): CB 17.987 17.987 18.922 -0.935 RESID 85 (A): H 9.279 9.279 8.274 1.005 RESID 86 (A): N 116.071 116.071 116.901 -0.830 RESID 86 (A): HA 4.411 4.411 4.406 0.005 RESID 86 (A): C 176.153 176.153 176.453 -0.300 RESID 86 (A): CA 51.729 51.729 52.127 -0.398 RESID 86 (A): CB 19.310 19.310 19.502 -0.192 RESID 86 (A): H 8.687 8.687 8.025 0.662 RESID 87 (E): N 118.959 118.959 119.452 -0.493 RESID 87 (E): HA 4.736 4.736 4.626 0.110 RESID 87 (E): C 171.677 171.677 173.908 -2.231 RESID 87 (E): CA 53.172 53.172 53.412 -0.240 RESID 87 (E): CB 29.973 29.973 30.337 -0.364 RESID 87 (E): H 7.901 7.901 7.824 0.077 RESID 88 (P): HA 4.343 4.343 4.385 -0.042 RESID 88 (P): C 177.303 177.303 175.642 1.661 RESID 88 (P): CA 62.918 62.918 63.231 -0.313 RESID 88 (P): CB 31.898 31.898 32.476 -0.578 RESID 89 (K): N 121.298 121.298 121.135 0.163 RESID 89 (K): HA 4.227 4.227 4.487 -0.260 RESID 89 (K): C 177.690 177.690 175.944 1.746 RESID 89 (K): CA 56.802 56.802 55.697 1.105 RESID 89 (K): CB 33.504 33.504 32.897 0.607 RESID 89 (K): H 7.973 7.973 8.351 -0.378 RESID 90 (V): N 120.788 120.788 119.228 1.560 RESID 90 (V): HA 3.929 3.929 4.246 -0.317 RESID 90 (V): C 176.170 176.170 177.040 -0.870 RESID 90 (V): CA 63.217 63.217 62.369 0.848 RESID 90 (V): CB 32.346 32.346 33.305 -0.959 RESID 90 (V): H 8.216 8.216 8.386 -0.170 RESID 91 (N): N 119.438 119.438 118.336 1.102 RESID 91 (N): HA 4.659 4.659 4.515 0.144 RESID 91 (N): C 175.173 175.173 175.950 -0.777 RESID 91 (N): CA 53.037 53.037 55.063 -2.026 RESID 91 (N): CB 38.167 38.167 38.334 -0.168 RESID 91 (N): H 8.451 8.451 8.546 -0.095 RESID 92 (R): N 120.958 120.958 119.717 1.241 RESID 92 (R): HA 4.237 4.237 4.178 0.059 RESID 92 (R): C 177.002 177.002 176.992 0.010 RESID 92 (R): CA 56.644 56.644 57.969 -1.325 RESID 92 (R): CB 30.526 30.526 30.633 -0.107 RESID 92 (R): H 7.978 7.978 7.944 0.034 RESID 93 (G): N 110.275 110.275 106.832 3.443 RESID 93 (G): C 174.246 174.246 174.563 -0.317 RESID 93 (G): CA 45.384 45.384 45.222 0.162 RESID 93 (G): H 8.604 8.604 7.710 0.894 RESID 94 (K): N 120.750 120.750 119.784 0.966 RESID 94 (K): HA 4.297 4.297 4.526 -0.229 RESID 94 (K): C 176.525 176.525 175.506 1.019 RESID 94 (K): CA 56.044 56.044 56.661 -0.617 RESID 94 (K): CB 33.025 33.025 34.810 -1.785 RESID 94 (K): H 8.113 8.113 8.475 -0.362 RESID 95 (A): N 124.912 124.912 121.814 3.098 RESID 95 (A): HA 4.299 4.299 4.621 -0.322 RESID 95 (A): C 178.325 178.325 177.440 0.885 RESID 95 (A): CA 52.752 52.752 52.602 0.150 RESID 95 (A): CB 19.140 19.140 19.301 -0.161 RESID 95 (A): H 8.367 8.367 7.951 0.416 RESID 96 (G): N 108.328 108.328 107.032 1.296 RESID 96 (G): C 174.096 174.096 174.050 0.046 RESID 96 (G): CA 45.241 45.241 45.293 -0.052 RESID 96 (G): H 8.390 8.390 8.414 -0.024 RESID 97 (V): N 119.774 119.774 120.098 -0.324 RESID 97 (V): HA 4.077 4.077 4.315 -0.238 RESID 97 (V): C 176.156 176.156 174.815 1.341 RESID 97 (V): CA 62.299 62.299 60.864 1.435 RESID 97 (V): CB 32.854 32.854 33.363 -0.509 RESID 97 (V): H 7.925 7.925 7.584 0.341 RESID 98 (K): N 126.024 126.024 126.578 -0.554 RESID 98 (K): HA 4.326 4.326 4.558 -0.232 RESID 98 (K): C 176.427 176.427 175.913 0.514 RESID 98 (K): CA 56.101 56.101 55.977 0.124 RESID 98 (K): CB 33.061 33.061 33.060 0.001 RESID 98 (K): H 8.473 8.473 8.566 -0.093 RESID 99 (R): N 123.644 123.644 119.988 3.656 RESID 99 (R): HA 4.379 4.379 4.424 -0.045 RESID 99 (R): C 176.231 176.231 176.872 -0.641 RESID 99 (R): CA 55.932 55.932 55.582 0.350 RESID 99 (R): CB 31.267 31.267 31.245 0.021 RESID 99 (R): H 8.464 8.464 7.623 0.841 RESID 100 (S): N 117.863 117.863 117.872 -0.009 RESID 100 (S): HA 4.449 4.449 4.256 0.193 RESID 100 (S): C 174.556 174.556 174.210 0.346 RESID 100 (S): CA 57.985 57.985 59.852 -1.867 RESID 100 (S): CB 64.167 64.167 63.118 1.049 RESID 100 (S): H 8.516 8.516 8.977 -0.461 RESID 101 (A): N 126.048 126.048 120.448 5.600 RESID 101 (A): HA 4.257 4.257 4.097 0.160 RESID 101 (A): C 178.047 178.047 176.576 1.471 RESID 101 (A): CA 53.348 53.348 53.316 0.032 RESID 101 (A): CB 18.945 18.945 17.823 1.122 RESID 101 (A): H 8.538 8.538 8.158 0.380 RESID 102 (A): N 121.566 121.566 119.420 2.146 RESID 102 (A): HA 4.225 4.225 4.508 -0.283 RESID 102 (A): C 178.254 178.254 178.345 -0.091 RESID 102 (A): CA 53.045 53.045 52.111 0.934 RESID 102 (A): CB 19.043 19.043 19.593 -0.550 RESID 102 (A): H 8.212 8.212 8.164 0.048 RESID 103 (E): N 118.735 118.735 118.843 -0.108 RESID 103 (E): HA 4.201 4.201 4.249 -0.048 RESID 103 (E): C 176.516 176.516 176.963 -0.447 RESID 103 (E): CA 56.656 56.656 58.000 -1.344 RESID 103 (E): CB 30.227 30.227 29.430 0.796 RESID 103 (E): H 8.071 8.071 8.871 -0.800 RESID 104 (M): N 120.106 120.106 112.762 7.344 RESID 104 (M): HA 4.326 4.326 4.705 -0.379 RESID 104 (M): C 175.862 175.862 174.786 1.076 RESID 104 (M): CA 55.939 55.939 55.177 0.762 RESID 104 (M): CB 32.999 32.999 33.295 -0.296 RESID 104 (M): H 8.073 8.073 7.975 0.098 RESID 105 (Y): N 120.285 120.285 119.967 0.318 RESID 105 (Y): HA 4.653 4.653 4.696 -0.043 RESID 105 (Y): C 175.319 175.319 176.378 -1.059 RESID 105 (Y): CA 57.595 57.595 57.910 -0.315 RESID 105 (Y): CB 38.939 38.939 39.036 -0.097 RESID 105 (Y): H 8.126 8.126 7.954 0.172 N HA C CA CB H RESID 4 (N): -0.027 0.286 1.335 -0.310 0.127 0.149 RESID 5 (V): 1.390 -0.443 2.043 3.430 -2.212 0.980 RESID 6 (T): 3.767 0.251 0.670 -0.710 -0.094 1.093 RESID 7 (N): -0.098 -0.161 3.103 -0.859 -0.275 -0.158 RESID 8 (K): -1.983 -0.415 4.499 2.387 -3.495 0.530 RESID 9 (T): -1.047 -0.019 0.802 0.373 -0.328 0.091 RESID 10 (D): -3.227 0.090 -2.745 -0.830 -1.777 -0.079 RESID 11 (P): ----- -0.224 1.898 1.624 0.077 ----- RESID 12 (R): -0.233 -0.466 3.418 2.170 -2.146 -0.214 RESID 13 (S): 3.379 -0.416 3.387 0.602 -1.873 -0.012 RESID 14 (M): 5.157 -0.392 3.569 0.956 -1.440 0.607 RESID 15 (N): -0.888 -0.195 -4.162 -0.510 -1.649 0.364 RESID 16 (S): -8.410 -0.155 -1.778 -2.245 -0.333 -0.657 RESID 17 (R): 1.300 0.426 -0.612 -1.104 -0.490 -0.267 RESID 18 (V): -0.428 0.232 0.642 -0.959 -0.797 0.239 RESID 19 (F): -2.560 0.081 -1.797 1.055 -0.641 -0.052 RESID 20 (I): -0.021 -0.184 -1.146 -0.459 1.012 -0.314 RESID 21 (G): 1.404 ----- -0.099 0.658 ----- 0.585 RESID 22 (N): 0.417 -0.032 0.359 -0.321 1.110 -1.432 RESID 23 (L): -0.087 -0.773 0.459 -0.620 -0.138 -0.725 RESID 24 (N): 0.809 0.279 0.185 -3.755 -2.923 0.274 RESID 25 (T): 11.269 0.261 1.414 -0.167 -0.006 0.151 RESID 26 (L): 4.188 -0.187 1.093 1.099 -0.905 -0.181 RESID 27 (V): -1.418 -0.145 -0.759 0.652 1.766 -0.835 RESID 28 (V): 1.320 -0.319 -0.148 1.848 -1.039 0.727 RESID 29 (K): -0.230 -0.066 1.580 -1.394 -1.346 0.906 RESID 30 (K): 2.781 -0.318 0.556 2.493 0.680 0.364 RESID 31 (S): -1.926 -0.490 3.231 2.670 -1.886 0.504 RESID 32 (D): 0.390 -0.286 -0.160 1.202 -0.611 -0.930 RESID 33 (V): -0.196 -0.477 1.971 0.493 -0.398 -0.332 RESID 34 (E): 2.333 -0.470 2.731 3.006 0.521 0.073 RESID 35 (A): 1.530 -0.525 3.505 3.082 -2.659 -0.003 RESID 36 (I): -0.409 -0.408 2.461 2.313 0.152 0.263 RESID 37 (F): -3.694 -0.627 2.063 3.072 -3.271 0.290 RESID 38 (S): 7.220 0.142 -0.033 1.314 -0.761 0.287 RESID 39 (K): 0.564 -0.133 0.905 1.048 0.155 -0.890 RESID 40 (Y): -3.838 -0.281 0.228 0.451 -1.956 -0.461 RESID 41 (G): 2.699 ----- -1.220 -0.262 ----- 0.035 RESID 42 (K): -3.999 -0.153 0.498 0.458 0.231 -0.430 RESID 43 (I): -0.236 -0.480 0.398 -0.379 0.275 0.051 RESID 44 (V): 0.986 -0.146 1.512 0.952 -0.794 -0.066 RESID 45 (G): 2.026 ----- -0.823 -0.680 ----- 0.013 RESID 46 (C): 7.312 -0.433 -0.208 1.635 -3.180 -0.226 RESID 47 (S): 6.764 0.199 -0.443 -0.927 0.291 -0.160 RESID 48 (V): -4.677 -0.039 -0.668 1.474 -0.339 0.315 RESID 49 (H): 7.089 -0.251 0.165 0.471 -0.707 -0.367 RESID 50 (K): 2.021 0.430 -1.849 0.233 -1.060 -0.287 RESID 51 (G): 2.747 ----- 1.267 -0.789 ----- -0.085 RESID 52 (F): -2.794 -0.350 -1.280 1.179 -0.601 -0.193 RESID 53 (A): 0.167 -0.234 -1.525 -0.474 2.192 0.387 RESID 54 (F): -4.009 0.005 1.643 -0.444 -0.169 -0.378 RESID 55 (V): -2.501 -0.276 -0.825 0.795 -0.883 -0.676 RESID 56 (Q): 3.961 -0.188 -0.306 0.336 0.200 0.352 RESID 57 (Y): 3.483 -0.124 -1.193 2.235 -0.867 -0.067 RESID 58 (V): -1.948 0.234 0.133 -0.523 0.844 0.653 RESID 59 (N): -1.489 0.343 -0.549 -0.374 2.120 -0.187 RESID 60 (E): 3.303 0.105 0.336 -0.683 0.632 -0.139 RESID 61 (R): -0.640 -0.048 0.797 0.908 -0.356 0.311 RESID 62 (N): 0.867 -0.055 -1.599 0.272 0.795 -0.190 RESID 63 (A): -3.599 -0.688 -0.477 0.187 -0.220 -0.567 RESID 64 (R): -3.436 -0.312 1.132 2.216 -0.418 0.281 RESID 65 (A): 2.315 -0.153 0.955 0.368 -0.446 0.262 RESID 66 (A): 3.595 -1.714 -0.196 -0.221 0.231 0.137 RESID 67 (V): -1.689 -0.355 0.203 -0.244 0.301 -0.757 RESID 68 (A): -2.118 -0.249 2.593 0.886 -0.577 0.024 RESID 69 (G): -1.499 ----- 0.778 1.065 ----- 0.813 RESID 70 (E): -1.797 0.282 1.381 -0.752 -0.661 0.043 RESID 71 (D): -3.004 -0.091 1.665 1.508 1.176 0.416 RESID 72 (G): 0.622 ----- -0.570 0.628 ----- 0.133 RESID 73 (R): 3.209 -0.250 0.449 1.554 0.089 0.056 RESID 74 (M): 4.529 0.248 0.901 0.337 -1.223 0.366 RESID 75 (I): 1.762 -0.039 -0.366 -0.860 -0.965 -0.168 RESID 76 (A): 2.069 0.040 -0.508 -0.386 -0.115 0.501 RESID 77 (G): -1.111 ----- 0.313 0.891 ----- 0.105 RESID 78 (Q): -1.276 0.029 -0.973 -0.022 0.689 -0.446 RESID 79 (V): -3.400 -0.450 -0.013 -0.654 0.183 0.014 RESID 80 (L): 1.830 -0.433 0.098 2.440 -0.897 0.457 RESID 81 (D): 1.731 -0.085 -0.212 -0.683 0.570 -0.771 RESID 82 (I): -0.140 0.721 -0.276 -1.044 0.529 0.112 RESID 83 (N): -6.700 -0.149 0.704 1.027 0.514 -0.407 RESID 84 (L): 0.691 0.380 2.781 -0.136 -2.004 0.621 RESID 85 (A): -0.967 -0.279 1.334 2.109 -0.935 1.005 RESID 86 (A): -0.830 0.005 -0.300 -0.398 -0.192 0.662 RESID 87 (E): -0.493 0.110 -2.231 -0.240 -0.364 0.077 RESID 88 (P): ----- -0.042 1.661 -0.313 -0.578 ----- RESID 89 (K): 0.163 -0.260 1.746 1.105 0.607 -0.378 RESID 90 (V): 1.560 -0.317 -0.870 0.848 -0.959 -0.170 RESID 91 (N): 1.102 0.144 -0.777 -2.026 -0.168 -0.095 RESID 92 (R): 1.241 0.059 0.010 -1.325 -0.107 0.034 RESID 93 (G): 3.443 ----- -0.317 0.162 ----- 0.894 RESID 94 (K): 0.966 -0.229 1.019 -0.617 -1.785 -0.362 RESID 95 (A): 3.098 -0.322 0.885 0.150 -0.161 0.416 RESID 96 (G): 1.296 ----- 0.046 -0.052 ----- -0.024 RESID 97 (V): -0.324 -0.238 1.341 1.435 -0.509 0.341 RESID 98 (K): -0.554 -0.232 0.514 0.124 0.001 -0.093 RESID 99 (R): 3.656 -0.045 -0.641 0.350 0.021 0.841 RESID 100 (S): -0.009 0.193 0.346 -1.867 1.049 -0.461 RESID 101 (A): 5.600 0.160 1.471 0.032 1.122 0.380 RESID 102 (A): 2.146 -0.283 -0.091 0.934 -0.550 0.048 RESID 103 (E): -0.108 -0.048 -0.447 -1.344 0.796 -0.800 RESID 104 (M): 7.344 -0.379 1.076 0.762 -0.296 0.098 RESID 105 (Y): 0.318 -0.043 -1.059 -0.315 -0.097 0.172 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 100 Average Difference: -0.609 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 112 Average Difference: 0.091 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.522 ppm Count: 103 Average Difference: -0.407 +/- 1.473 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 103 Average Difference: -0.369 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 94 Average Difference: 0.401 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 100 Average Difference: -0.034 +/- 0.471 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.553 4.553 4.489 0.064 RESID 3 (S): C 173.408 173.408 174.874 -1.466 RESID 3 (S): CA 58.273 58.273 57.640 0.633 RESID 3 (S): CB 63.940 63.940 63.969 -0.029 RESID 4 (N): N 120.235 120.235 119.507 0.728 RESID 4 (N): HA 5.217 5.217 4.865 0.352 RESID 4 (N): C 176.243 176.243 174.345 1.898 RESID 4 (N): CA 53.044 53.044 53.289 -0.245 RESID 4 (N): CB 38.732 38.732 38.884 -0.152 RESID 4 (N): H 8.774 8.774 8.637 0.137 RESID 5 (V): N 122.554 122.554 119.277 3.277 RESID 5 (V): HA 3.769 3.769 4.184 -0.415 RESID 5 (V): C 177.223 177.223 175.579 1.644 RESID 5 (V): CA 65.811 65.811 62.688 3.123 RESID 5 (V): CB 30.874 30.874 31.984 -1.110 RESID 5 (V): H 8.315 8.315 7.644 0.671 RESID 6 (T): N 118.503 118.503 115.146 3.357 RESID 6 (T): HA 4.678 4.678 4.449 0.229 RESID 6 (T): C 174.350 174.350 173.238 1.112 RESID 6 (T): CA 60.560 60.560 61.347 -0.787 RESID 6 (T): CB 69.833 69.833 69.715 0.118 RESID 6 (T): H 9.394 9.394 8.424 0.970 RESID 7 (N): N 120.872 120.872 119.563 1.309 RESID 7 (N): HA 4.556 4.556 4.644 -0.088 RESID 7 (N): C 176.866 176.866 173.761 3.105 RESID 7 (N): CA 51.897 51.897 52.446 -0.549 RESID 7 (N): CB 38.082 38.082 38.731 -0.649 RESID 7 (N): H 7.976 7.976 8.146 -0.170 RESID 8 (K): N 121.728 121.728 123.704 -1.976 RESID 8 (K): HA 4.256 4.256 4.607 -0.351 RESID 8 (K): C 180.142 180.142 175.328 4.814 RESID 8 (K): CA 58.200 58.200 55.763 2.437 RESID 8 (K): CB 32.292 32.292 36.073 -3.781 RESID 8 (K): H 8.572 8.572 8.216 0.356 RESID 9 (T): N 110.858 110.858 110.706 0.152 RESID 9 (T): HA 4.463 4.463 4.540 -0.077 RESID 9 (T): C 174.485 174.485 173.560 0.925 RESID 9 (T): CA 61.246 61.246 60.979 0.267 RESID 9 (T): CB 69.039 69.039 69.589 -0.550 RESID 9 (T): H 8.691 8.691 8.495 0.196 RESID 10 (D): N 121.014 121.014 124.166 -3.152 RESID 10 (D): HA 4.825 4.825 4.886 -0.061 RESID 10 (D): C 173.946 173.946 174.761 -0.815 RESID 10 (D): CA 52.564 52.564 52.893 -0.329 RESID 10 (D): CB 39.601 39.601 41.290 -1.689 RESID 10 (D): H 7.907 7.907 7.979 -0.072 RESID 11 (P): HA 4.155 4.155 4.626 -0.471 RESID 11 (P): C 178.421 178.421 177.909 0.512 RESID 11 (P): CA 66.241 66.241 63.967 2.274 RESID 11 (P): CB 32.198 32.198 32.374 -0.176 RESID 12 (R): N 116.361 116.361 120.292 -3.931 RESID 12 (R): HA 4.092 4.092 3.854 0.238 RESID 12 (R): C 180.446 180.446 176.892 3.554 RESID 12 (R): CA 59.535 59.535 58.201 1.334 RESID 12 (R): CB 29.250 29.250 28.540 0.710 RESID 12 (R): H 7.940 7.940 9.644 -1.704 RESID 13 (S): N 119.379 119.379 113.010 6.369 RESID 13 (S): HA 4.052 4.052 4.548 -0.496 RESID 13 (S): C 178.762 178.762 175.407 3.355 RESID 13 (S): CA 61.529 61.529 61.407 0.122 RESID 13 (S): CB 61.778 61.778 64.493 -2.715 RESID 13 (S): H 8.143 8.143 7.749 0.394 RESID 14 (M): N 120.327 120.327 117.417 2.910 RESID 14 (M): HA 4.097 4.097 4.688 -0.591 RESID 14 (M): C 178.576 178.576 174.985 3.591 RESID 14 (M): CA 58.293 58.293 56.964 1.329 RESID 14 (M): CB 31.813 31.813 33.598 -1.785 RESID 14 (M): H 8.238 8.238 8.042 0.196 RESID 15 (N): N 115.378 115.378 117.351 -1.973 RESID 15 (N): HA 4.625 4.625 4.710 -0.085 RESID 15 (N): C 172.556 172.556 176.880 -4.324 RESID 15 (N): CA 54.029 54.029 54.801 -0.772 RESID 15 (N): CB 38.650 38.650 38.991 -0.341 RESID 15 (N): H 7.968 7.968 8.555 -0.587 RESID 16 (S): N 106.215 106.215 113.432 -7.217 RESID 16 (S): HA 4.495 4.495 4.575 -0.080 RESID 16 (S): C 172.121 172.121 174.219 -2.098 RESID 16 (S): CA 56.785 56.785 58.570 -1.785 RESID 16 (S): CB 63.428 63.428 63.471 -0.043 RESID 16 (S): H 7.253 7.253 8.313 -1.060 RESID 17 (R): N 123.348 123.348 122.221 1.127 RESID 17 (R): HA 5.592 5.592 4.998 0.594 RESID 17 (R): C 174.491 174.491 175.222 -0.731 RESID 17 (R): CA 54.379 54.379 55.716 -1.337 RESID 17 (R): CB 32.909 32.909 32.938 -0.029 RESID 17 (R): H 7.405 7.405 7.731 -0.326 RESID 18 (V): N 122.328 122.328 122.655 -0.327 RESID 18 (V): HA 4.709 4.709 4.516 0.193 RESID 18 (V): C 174.863 174.863 174.016 0.847 RESID 18 (V): CA 60.657 60.657 61.093 -0.436 RESID 18 (V): CB 34.302 34.302 35.011 -0.709 RESID 18 (V): H 9.260 9.260 8.993 0.267 RESID 19 (F): N 126.010 126.010 128.753 -2.743 RESID 19 (F): HA 4.466 4.466 4.195 0.271 RESID 19 (F): C 171.967 171.967 173.545 -1.578 RESID 19 (F): CA 57.109 57.109 55.392 1.717 RESID 19 (F): CB 41.023 41.023 41.408 -0.385 RESID 19 (F): H 9.159 9.159 9.262 -0.103 RESID 20 (I): N 126.422 126.422 127.129 -0.707 RESID 20 (I): HA 3.861 3.861 4.061 -0.200 RESID 20 (I): C 173.050 173.050 174.357 -1.307 RESID 20 (I): CA 59.348 59.348 59.883 -0.535 RESID 20 (I): CB 39.200 39.200 38.154 1.046 RESID 20 (I): H 7.716 7.716 8.238 -0.522 RESID 21 (G): N 113.182 113.182 111.381 1.801 RESID 21 (G): C 173.769 173.769 173.953 -0.184 RESID 21 (G): CA 43.860 43.860 43.319 0.541 RESID 21 (G): H 8.550 8.550 7.887 0.663 RESID 22 (N): N 116.072 116.072 115.706 0.366 RESID 22 (N): HA 4.347 4.347 4.346 0.001 RESID 22 (N): C 174.205 174.205 173.866 0.339 RESID 22 (N): CA 53.433 53.433 53.695 -0.262 RESID 22 (N): CB 38.826 38.826 37.707 1.119 RESID 22 (N): H 7.291 7.291 8.594 -1.303 RESID 23 (L): N 118.873 118.873 118.941 -0.068 RESID 23 (L): HA 3.928 3.928 4.681 -0.753 RESID 23 (L): C 176.551 176.551 176.242 0.309 RESID 23 (L): CA 52.665 52.665 53.381 -0.716 RESID 23 (L): CB 44.349 44.349 44.354 -0.005 RESID 23 (L): H 7.279 7.279 7.945 -0.666 RESID 24 (N): N 124.260 124.260 123.000 1.260 RESID 24 (N): HA 4.759 4.759 4.466 0.293 RESID 24 (N): C 175.831 175.831 175.429 0.402 RESID 24 (N): CA 51.640 51.640 55.365 -3.725 RESID 24 (N): CB 35.555 35.555 38.457 -2.902 RESID 24 (N): H 9.075 9.075 8.803 0.272 RESID 25 (T): N 118.101 118.101 106.754 11.347 RESID 25 (T): HA 4.377 4.377 4.147 0.230 RESID 25 (T): C 175.286 175.286 174.471 0.815 RESID 25 (T): CA 63.324 63.324 63.752 -0.428 RESID 25 (T): CB 67.439 67.439 67.421 0.018 RESID 25 (T): H 8.226 8.226 8.041 0.185 RESID 26 (L): N 121.285 121.285 117.821 3.464 RESID 26 (L): HA 4.311 4.311 4.434 -0.123 RESID 26 (L): C 178.244 178.244 177.439 0.805 RESID 26 (L): CA 57.314 57.314 56.574 0.740 RESID 26 (L): CB 41.328 41.328 42.382 -1.054 RESID 26 (L): H 7.670 7.670 7.718 -0.048 RESID 27 (V): N 114.562 114.562 116.090 -1.528 RESID 27 (V): HA 4.047 4.047 4.106 -0.059 RESID 27 (V): C 175.200 175.200 175.592 -0.392 RESID 27 (V): CA 63.031 63.031 62.672 0.359 RESID 27 (V): CB 35.182 35.182 33.043 2.139 RESID 27 (V): H 6.790 6.790 7.585 -0.795 RESID 28 (V): N 121.996 121.996 120.682 1.314 RESID 28 (V): HA 3.859 3.859 4.184 -0.325 RESID 28 (V): C 174.352 174.352 174.525 -0.173 RESID 28 (V): CA 63.192 63.192 61.467 1.725 RESID 28 (V): CB 31.941 31.941 33.099 -1.159 RESID 28 (V): H 8.276 8.276 7.626 0.650 RESID 29 (K): N 124.228 124.228 124.672 -0.444 RESID 29 (K): HA 4.602 4.602 4.707 -0.105 RESID 29 (K): C 177.959 177.959 177.012 0.947 RESID 29 (K): CA 53.646 53.646 54.891 -1.245 RESID 29 (K): CB 34.395 34.395 35.800 -1.405 RESID 29 (K): H 8.925 8.925 8.029 0.896 RESID 30 (K): N 123.350 123.350 120.315 3.035 RESID 30 (K): HA 3.654 3.654 4.038 -0.384 RESID 30 (K): C 177.639 177.639 176.606 1.033 RESID 30 (K): CA 61.400 61.400 58.628 2.772 RESID 30 (K): CB 32.649 32.649 31.883 0.766 RESID 30 (K): H 8.993 8.993 8.655 0.338 RESID 31 (S): N 111.465 111.465 113.868 -2.403 RESID 31 (S): HA 4.167 4.167 4.723 -0.556 RESID 31 (S): C 177.617 177.617 174.196 3.421 RESID 31 (S): CA 61.389 61.389 58.697 2.692 RESID 31 (S): CB 61.533 61.533 63.575 -2.042 RESID 31 (S): H 8.669 8.669 8.136 0.533 RESID 32 (D): N 122.187 122.187 121.702 0.485 RESID 32 (D): HA 4.520 4.520 4.814 -0.294 RESID 32 (D): C 178.194 178.194 178.315 -0.121 RESID 32 (D): CA 57.188 57.188 55.956 1.232 RESID 32 (D): CB 41.847 41.847 42.525 -0.678 RESID 32 (D): H 7.141 7.141 8.113 -0.972 RESID 33 (V): N 120.138 120.138 120.262 -0.124 RESID 33 (V): HA 3.461 3.461 3.927 -0.466 RESID 33 (V): C 178.624 178.624 176.660 1.964 RESID 33 (V): CA 67.374 67.374 66.924 0.451 RESID 33 (V): CB 31.285 31.285 31.682 -0.397 RESID 33 (V): H 7.956 7.956 8.147 -0.191 RESID 34 (E): N 118.717 118.717 116.326 2.391 RESID 34 (E): HA 3.754 3.754 4.214 -0.460 RESID 34 (E): C 178.701 178.701 175.978 2.723 RESID 34 (E): CA 60.505 60.505 57.597 2.908 RESID 34 (E): CB 29.344 29.344 28.781 0.563 RESID 34 (E): H 8.637 8.637 8.683 -0.046 RESID 35 (A): N 121.541 121.541 119.979 1.562 RESID 35 (A): HA 4.149 4.149 4.684 -0.535 RESID 35 (A): C 180.483 180.483 176.986 3.497 RESID 35 (A): CA 55.516 55.516 52.434 3.082 RESID 35 (A): CB 18.048 18.048 20.734 -2.686 RESID 35 (A): H 7.823 7.823 7.851 -0.028 RESID 36 (I): N 117.449 117.449 117.875 -0.426 RESID 36 (I): HA 3.663 3.663 4.075 -0.412 RESID 36 (I): C 178.665 178.665 176.163 2.502 RESID 36 (I): CA 64.811 64.811 62.493 2.318 RESID 36 (I): CB 39.790 39.790 39.650 0.140 RESID 36 (I): H 7.773 7.773 7.521 0.252 RESID 37 (F): N 113.524 113.524 117.141 -3.617 RESID 37 (F): HA 4.358 4.358 4.999 -0.641 RESID 37 (F): C 179.593 179.593 177.504 2.089 RESID 37 (F): CA 62.680 62.680 59.502 3.178 RESID 37 (F): CB 37.210 37.210 40.556 -3.346 RESID 37 (F): H 8.566 8.566 8.313 0.253 RESID 38 (S): N 122.025 122.025 115.224 6.801 RESID 38 (S): HA 4.821 4.821 4.693 0.128 RESID 38 (S): C 175.439 175.439 175.481 -0.042 RESID 38 (S): CA 61.519 61.519 60.151 1.368 RESID 38 (S): CB 62.765 62.765 63.529 -0.764 RESID 38 (S): H 8.834 8.834 8.502 0.332 RESID 39 (K): N 119.387 119.387 118.313 1.074 RESID 39 (K): HA 3.961 3.961 4.087 -0.126 RESID 39 (K): C 177.064 177.064 176.196 0.868 RESID 39 (K): CA 58.279 58.279 57.342 0.937 RESID 39 (K): CB 31.586 31.586 31.629 -0.043 RESID 39 (K): H 7.054 7.054 7.919 -0.865 RESID 40 (Y): N 114.433 114.433 118.277 -3.844 RESID 40 (Y): HA 4.277 4.277 4.554 -0.277 RESID 40 (Y): C 174.842 174.842 174.614 0.228 RESID 40 (Y): CA 58.850 58.850 58.410 0.440 RESID 40 (Y): CB 38.427 38.427 40.350 -1.923 RESID 40 (Y): H 6.956 6.956 7.406 -0.450 RESID 41 (G): N 106.514 106.514 103.823 2.691 RESID 41 (G): C 170.573 170.573 171.809 -1.236 RESID 41 (G): CA 44.556 44.556 44.814 -0.258 RESID 41 (G): H 7.428 7.428 7.383 0.045 RESID 42 (K): N 117.788 117.788 121.798 -4.010 RESID 42 (K): HA 4.197 4.197 4.339 -0.142 RESID 42 (K): C 176.536 176.536 176.032 0.504 RESID 42 (K): CA 57.136 57.136 56.736 0.400 RESID 42 (K): CB 32.967 32.967 32.751 0.216 RESID 42 (K): H 8.034 8.034 8.472 -0.438 RESID 43 (I): N 127.104 127.104 127.247 -0.143 RESID 43 (I): HA 4.024 4.024 4.484 -0.460 RESID 43 (I): C 176.993 176.993 176.487 0.506 RESID 43 (I): CA 61.380 61.380 61.792 -0.412 RESID 43 (I): CB 38.913 38.913 38.724 0.189 RESID 43 (I): H 8.711 8.711 8.651 0.060 RESID 44 (V): N 121.993 121.993 120.723 1.270 RESID 44 (V): HA 4.364 4.364 4.498 -0.134 RESID 44 (V): C 176.853 176.853 175.034 1.819 RESID 44 (V): CA 61.858 61.858 61.079 0.779 RESID 44 (V): CB 32.552 32.552 33.169 -0.617 RESID 44 (V): H 8.711 8.711 8.820 -0.109 RESID 45 (G): N 109.507 109.507 107.967 1.540 RESID 45 (G): C 171.266 171.266 172.108 -0.842 RESID 45 (G): CA 45.009 45.009 45.691 -0.682 RESID 45 (G): H 7.530 7.530 7.473 0.057 RESID 46 (C): N 124.546 124.546 118.069 6.477 RESID 46 (C): HA 5.031 5.031 5.505 -0.474 RESID 46 (C): C 172.073 172.073 172.416 -0.343 RESID 46 (C): CA 57.963 57.963 56.694 1.269 RESID 46 (C): CB 28.342 28.342 31.763 -3.421 RESID 46 (C): H 8.982 8.982 9.230 -0.248 RESID 47 (S): N 122.933 122.933 116.216 6.717 RESID 47 (S): HA 4.908 4.908 4.761 0.147 RESID 47 (S): C 171.849 171.849 172.205 -0.356 RESID 47 (S): CA 56.585 56.585 57.209 -0.624 RESID 47 (S): CB 65.733 65.733 65.273 0.460 RESID 47 (S): H 8.569 8.569 8.801 -0.232 RESID 48 (V): N 121.588 121.588 124.757 -3.169 RESID 48 (V): HA 4.138 4.138 4.344 -0.206 RESID 48 (V): C 173.991 173.991 174.654 -0.663 RESID 48 (V): CA 62.310 62.310 60.736 1.574 RESID 48 (V): CB 33.924 33.924 34.459 -0.535 RESID 48 (V): H 8.565 8.565 8.493 0.072 RESID 49 (H): N 130.308 130.308 124.289 6.019 RESID 49 (H): HA 4.432 4.432 4.755 -0.323 RESID 49 (H): C 173.950 173.950 173.375 0.575 RESID 49 (H): CA 54.651 54.651 54.039 0.612 RESID 49 (H): CB 31.553 31.553 32.653 -1.100 RESID 49 (H): H 8.441 8.441 8.858 -0.417 RESID 50 (K): N 121.937 121.937 120.529 1.408 RESID 50 (K): HA 4.460 4.460 3.960 0.500 RESID 50 (K): C 175.528 175.528 177.326 -1.798 RESID 50 (K): CA 56.289 56.289 56.382 -0.093 RESID 50 (K): CB 30.478 30.478 32.316 -1.837 RESID 50 (K): H 7.926 7.926 8.096 -0.170 RESID 51 (G): N 114.868 114.868 113.480 1.388 RESID 51 (G): C 174.253 174.253 173.043 1.210 RESID 51 (G): CA 45.520 45.520 46.023 -0.503 RESID 51 (G): H 8.644 8.644 8.571 0.073 RESID 52 (F): N 112.790 112.790 114.934 -2.144 RESID 52 (F): HA 5.248 5.248 5.589 -0.341 RESID 52 (F): C 171.606 171.606 172.870 -1.264 RESID 52 (F): CA 55.230 55.230 54.483 0.747 RESID 52 (F): CB 41.045 41.045 41.305 -0.260 RESID 52 (F): H 7.005 7.005 7.215 -0.210 RESID 53 (A): N 119.858 119.858 119.202 0.656 RESID 53 (A): HA 4.835 4.835 4.830 0.005 RESID 53 (A): C 173.030 173.030 174.584 -1.554 RESID 53 (A): CA 50.346 50.346 51.147 -0.801 RESID 53 (A): CB 24.733 24.733 22.413 2.321 RESID 53 (A): H 8.724 8.724 8.497 0.227 RESID 54 (F): N 112.158 112.158 116.299 -4.141 RESID 54 (F): HA 5.580 5.580 5.653 -0.073 RESID 54 (F): C 175.765 175.765 174.105 1.660 RESID 54 (F): CA 56.604 56.604 57.105 -0.501 RESID 54 (F): CB 44.294 44.294 44.521 -0.227 RESID 54 (F): H 8.764 8.764 9.075 -0.311 RESID 55 (V): N 118.628 118.628 119.695 -1.067 RESID 55 (V): HA 4.212 4.212 4.666 -0.454 RESID 55 (V): C 172.807 172.807 173.746 -0.939 RESID 55 (V): CA 61.877 61.877 60.450 1.427 RESID 55 (V): CB 34.953 34.953 36.081 -1.128 RESID 55 (V): H 8.310 8.310 8.981 -0.671 RESID 56 (Q): N 128.402 128.402 122.755 5.647 RESID 56 (Q): HA 4.565 4.565 4.678 -0.113 RESID 56 (Q): C 173.894 173.894 173.940 -0.046 RESID 56 (Q): CA 54.213 54.213 53.953 0.260 RESID 56 (Q): CB 32.106 32.106 32.275 -0.169 RESID 56 (Q): H 9.253 9.253 8.589 0.664 RESID 57 (Y): N 127.617 127.617 123.896 3.721 RESID 57 (Y): HA 5.281 5.281 5.444 -0.163 RESID 57 (Y): C 175.610 175.610 176.869 -1.259 RESID 57 (Y): CA 58.691 58.691 55.961 2.730 RESID 57 (Y): CB 40.069 40.069 41.250 -1.181 RESID 57 (Y): H 8.919 8.919 9.033 -0.114 RESID 58 (V): N 116.705 116.705 119.229 -2.524 RESID 58 (V): HA 4.113 4.113 3.884 0.229 RESID 58 (V): C 175.860 175.860 175.994 -0.134 RESID 58 (V): CA 64.029 64.029 64.626 -0.597 RESID 58 (V): CB 33.049 33.049 31.843 1.206 RESID 58 (V): H 9.458 9.458 8.771 0.687 RESID 59 (N): N 112.563 112.563 113.828 -1.265 RESID 59 (N): HA 5.150 5.150 4.905 0.245 RESID 59 (N): C 174.483 174.483 174.889 -0.406 RESID 59 (N): CA 51.952 51.952 52.359 -0.407 RESID 59 (N): CB 42.177 42.177 40.207 1.970 RESID 59 (N): H 7.230 7.230 7.484 -0.254 RESID 60 (E): N 124.320 124.320 119.895 4.425 RESID 60 (E): HA 4.315 4.315 4.195 0.120 RESID 60 (E): C 178.202 178.202 177.804 0.398 RESID 60 (E): CA 58.781 58.781 59.557 -0.776 RESID 60 (E): CB 30.378 30.378 29.713 0.665 RESID 60 (E): H 8.807 8.807 8.924 -0.117 RESID 61 (R): N 118.347 118.347 118.956 -0.609 RESID 61 (R): HA 3.990 3.990 4.046 -0.056 RESID 61 (R): C 179.341 179.341 178.505 0.836 RESID 61 (R): CA 59.467 59.467 58.521 0.946 RESID 61 (R): CB 29.401 29.401 29.770 -0.369 RESID 61 (R): H 8.620 8.620 8.279 0.341 RESID 62 (N): N 118.085 118.085 117.364 0.721 RESID 62 (N): HA 4.277 4.277 4.308 -0.031 RESID 62 (N): C 174.852 174.852 176.562 -1.710 RESID 62 (N): CA 56.465 56.465 56.273 0.193 RESID 62 (N): CB 39.007 39.007 38.150 0.857 RESID 62 (N): H 7.781 7.781 7.977 -0.196 RESID 63 (A): N 119.580 119.580 122.703 -3.123 RESID 63 (A): HA 3.748 3.748 4.439 -0.691 RESID 63 (A): C 178.862 178.862 179.383 -0.521 RESID 63 (A): CA 54.961 54.961 54.747 0.214 RESID 63 (A): CB 18.541 18.541 18.724 -0.183 RESID 63 (A): H 6.775 6.775 7.284 -0.509 RESID 64 (R): N 114.991 114.991 118.369 -3.378 RESID 64 (R): HA 3.840 3.840 4.158 -0.318 RESID 64 (R): C 179.776 179.776 178.639 1.137 RESID 64 (R): CA 60.182 60.182 57.861 2.321 RESID 64 (R): CB 29.247 29.247 29.617 -0.371 RESID 64 (R): H 8.737 8.737 8.172 0.565 RESID 65 (A): N 123.698 123.698 121.437 2.261 RESID 65 (A): HA 4.127 4.127 4.287 -0.160 RESID 65 (A): C 179.561 179.561 178.583 0.978 RESID 65 (A): CA 54.948 54.948 54.554 0.394 RESID 65 (A): CB 17.891 17.891 18.340 -0.449 RESID 65 (A): H 7.820 7.820 7.562 0.258 RESID 66 (A): N 123.811 123.811 120.090 3.721 RESID 66 (A): HA 2.067 2.067 3.701 -1.634 RESID 66 (A): C 179.260 179.260 179.213 0.047 RESID 66 (A): CA 54.309 54.309 54.425 -0.116 RESID 66 (A): CB 19.308 19.308 19.134 0.175 RESID 66 (A): H 7.538 7.538 7.508 0.030 RESID 67 (V): N 116.571 116.571 118.297 -1.726 RESID 67 (V): HA 3.355 3.355 3.695 -0.340 RESID 67 (V): C 177.744 177.744 177.527 0.217 RESID 67 (V): CA 66.530 66.530 66.788 -0.258 RESID 67 (V): CB 31.967 31.967 31.667 0.300 RESID 67 (V): H 7.612 7.612 8.322 -0.710 RESID 68 (A): N 118.239 118.239 120.363 -2.124 RESID 68 (A): HA 4.121 4.121 4.358 -0.237 RESID 68 (A): C 180.749 180.749 178.164 2.585 RESID 68 (A): CA 54.352 54.352 53.481 0.871 RESID 68 (A): CB 18.097 18.097 18.659 -0.562 RESID 68 (A): H 7.549 7.549 7.523 0.026 RESID 69 (G): N 103.748 103.748 105.244 -1.496 RESID 69 (G): C 175.627 175.627 174.910 0.717 RESID 69 (G): CA 46.086 46.086 45.066 1.020 RESID 69 (G): H 8.135 8.135 7.317 0.818 RESID 70 (E): N 114.571 114.571 116.630 -2.059 RESID 70 (E): HA 4.632 4.632 4.357 0.275 RESID 70 (E): C 176.392 176.392 174.951 1.441 RESID 70 (E): CA 55.198 55.198 55.971 -0.773 RESID 70 (E): CB 31.372 31.372 32.058 -0.686 RESID 70 (E): H 7.653 7.653 7.620 0.033 RESID 71 (D): N 118.127 118.127 121.097 -2.970 RESID 71 (D): HA 4.285 4.285 4.356 -0.071 RESID 71 (D): C 178.699 178.699 177.023 1.676 RESID 71 (D): CA 57.542 57.542 56.017 1.525 RESID 71 (D): CB 41.370 41.370 40.201 1.169 RESID 71 (D): H 8.026 8.026 7.589 0.437 RESID 72 (G): N 114.353 114.353 113.723 0.630 RESID 72 (G): C 173.792 173.792 174.357 -0.565 RESID 72 (G): CA 45.759 45.759 45.136 0.622 RESID 72 (G): H 8.292 8.292 8.158 0.134 RESID 73 (R): N 121.996 121.996 118.764 3.232 RESID 73 (R): HA 4.186 4.186 4.429 -0.243 RESID 73 (R): C 175.188 175.188 174.728 0.460 RESID 73 (R): CA 56.476 56.476 54.914 1.562 RESID 73 (R): CB 31.319 31.319 31.226 0.093 RESID 73 (R): H 7.981 7.981 7.913 0.068 RESID 74 (M): N 125.120 125.120 120.574 4.546 RESID 74 (M): HA 4.795 4.795 4.672 0.123 RESID 74 (M): C 175.727 175.727 174.832 0.895 RESID 74 (M): CA 55.054 55.054 54.715 0.339 RESID 74 (M): CB 33.076 33.076 34.343 -1.267 RESID 74 (M): H 8.710 8.710 8.338 0.372 RESID 75 (I): N 127.530 127.530 125.779 1.751 RESID 75 (I): HA 4.387 4.387 4.424 -0.037 RESID 75 (I): C 175.277 175.277 175.620 -0.343 RESID 75 (I): CA 59.731 59.731 60.600 -0.869 RESID 75 (I): CB 40.407 40.407 41.372 -0.965 RESID 75 (I): H 8.583 8.583 8.766 -0.183 RESID 76 (A): N 132.166 132.166 130.126 2.040 RESID 76 (A): HA 4.032 4.032 3.992 0.040 RESID 76 (A): C 177.206 177.206 177.711 -0.505 RESID 76 (A): CA 52.872 52.872 53.249 -0.377 RESID 76 (A): CB 17.248 17.248 17.358 -0.110 RESID 76 (A): H 9.540 9.540 9.043 0.497 RESID 77 (G): N 101.685 101.685 102.797 -1.112 RESID 77 (G): C 174.206 174.206 173.891 0.315 RESID 77 (G): CA 45.767 45.767 44.873 0.894 RESID 77 (G): H 8.446 8.446 8.340 0.106 RESID 78 (Q): N 118.947 118.947 120.196 -1.249 RESID 78 (Q): HA 4.731 4.731 4.655 0.076 RESID 78 (Q): C 174.047 174.047 174.833 -0.786 RESID 78 (Q): CA 54.261 54.261 54.431 -0.170 RESID 78 (Q): CB 32.104 32.104 31.650 0.454 RESID 78 (Q): H 7.708 7.708 8.108 -0.400 RESID 79 (V): N 123.383 123.383 126.978 -3.595 RESID 79 (V): HA 4.014 4.014 4.451 -0.437 RESID 79 (V): C 176.348 176.348 176.331 0.017 RESID 79 (V): CA 62.668 62.668 63.653 -0.985 RESID 79 (V): CB 32.129 32.129 32.277 -0.148 RESID 79 (V): H 8.570 8.570 8.537 0.033 RESID 80 (L): N 128.544 128.544 127.164 1.380 RESID 80 (L): HA 4.308 4.308 4.707 -0.399 RESID 80 (L): C 176.522 176.522 176.407 0.115 RESID 80 (L): CA 55.901 55.901 53.403 2.498 RESID 80 (L): CB 42.899 42.899 43.848 -0.949 RESID 80 (L): H 9.002 9.002 8.511 0.491 RESID 81 (D): N 124.135 124.135 121.867 2.268 RESID 81 (D): HA 5.221 5.221 5.292 -0.071 RESID 81 (D): C 174.660 174.660 174.943 -0.283 RESID 81 (D): CA 52.987 52.987 54.041 -1.054 RESID 81 (D): CB 42.767 42.767 42.423 0.344 RESID 81 (D): H 7.718 7.718 8.343 -0.625 RESID 82 (I): N 123.344 123.344 123.170 0.174 RESID 82 (I): HA 5.397 5.397 4.722 0.675 RESID 82 (I): C 174.521 174.521 174.821 -0.300 RESID 82 (I): CA 59.134 59.134 59.751 -0.617 RESID 82 (I): CB 40.967 40.967 40.688 0.279 RESID 82 (I): H 9.071 9.071 8.849 0.222 RESID 83 (N): N 116.447 116.447 122.372 -5.925 RESID 83 (N): HA 4.842 4.842 4.990 -0.148 RESID 83 (N): C 174.566 174.566 173.813 0.753 RESID 83 (N): CA 53.128 53.128 52.152 0.976 RESID 83 (N): CB 43.074 43.074 42.588 0.486 RESID 83 (N): H 8.494 8.494 8.770 -0.276 RESID 84 (L): N 123.786 123.786 124.457 -0.671 RESID 84 (L): HA 4.720 4.720 4.353 0.367 RESID 84 (L): C 180.969 180.969 178.135 2.834 RESID 84 (L): CA 56.357 56.357 55.867 0.490 RESID 84 (L): CB 41.319 41.319 42.230 -0.911 RESID 84 (L): H 9.414 9.414 8.837 0.577 RESID 85 (A): N 127.577 127.577 129.906 -2.329 RESID 85 (A): HA 4.048 4.048 4.277 -0.229 RESID 85 (A): C 177.932 177.932 176.709 1.223 RESID 85 (A): CA 56.349 56.349 54.488 1.861 RESID 85 (A): CB 17.987 17.987 19.079 -1.093 RESID 85 (A): H 9.279 9.279 8.246 1.033 RESID 86 (A): N 116.071 116.071 117.297 -1.226 RESID 86 (A): HA 4.411 4.411 4.404 0.007 RESID 86 (A): C 176.153 176.153 176.657 -0.504 RESID 86 (A): CA 51.729 51.729 52.040 -0.311 RESID 86 (A): CB 19.310 19.310 19.679 -0.369 RESID 86 (A): H 8.687 8.687 8.025 0.662 RESID 87 (E): N 118.959 118.959 119.546 -0.587 RESID 87 (E): HA 4.736 4.736 4.644 0.092 RESID 87 (E): C 171.677 171.677 173.923 -2.246 RESID 87 (E): CA 53.172 53.172 53.423 -0.251 RESID 87 (E): CB 29.973 29.973 30.255 -0.282 RESID 87 (E): H 7.901 7.901 7.872 0.029 RESID 88 (P): HA 4.343 4.343 4.451 -0.108 RESID 88 (P): C 177.303 177.303 175.735 1.568 RESID 88 (P): CA 62.918 62.918 63.190 -0.272 RESID 88 (P): CB 31.898 31.898 32.571 -0.672 RESID 89 (K): N 121.298 121.298 121.438 -0.140 RESID 89 (K): HA 4.227 4.227 4.489 -0.262 RESID 89 (K): C 177.690 177.690 176.364 1.326 RESID 89 (K): CA 56.802 56.802 55.846 0.956 RESID 89 (K): CB 33.504 33.504 32.981 0.523 RESID 89 (K): H 7.973 7.973 8.488 -0.515 RESID 90 (V): N 120.788 120.788 114.233 6.555 RESID 90 (V): HA 3.929 3.929 4.488 -0.559 RESID 90 (V): C 176.170 176.170 176.377 -0.207 RESID 90 (V): CA 63.217 63.217 62.056 1.161 RESID 90 (V): CB 32.346 32.346 33.300 -0.954 RESID 90 (V): H 8.216 8.216 8.317 -0.101 RESID 91 (N): N 119.438 119.438 118.758 0.680 RESID 91 (N): HA 4.659 4.659 4.600 0.059 RESID 91 (N): C 175.173 175.173 175.189 -0.016 RESID 91 (N): CA 53.037 53.037 54.321 -1.284 RESID 91 (N): CB 38.167 38.167 38.406 -0.239 RESID 91 (N): H 8.451 8.451 8.676 -0.225 RESID 92 (R): N 120.958 120.958 120.177 0.781 RESID 92 (R): HA 4.237 4.237 4.417 -0.180 RESID 92 (R): C 177.002 177.002 177.251 -0.249 RESID 92 (R): CA 56.644 56.644 57.135 -0.491 RESID 92 (R): CB 30.526 30.526 31.006 -0.480 RESID 92 (R): H 7.978 7.978 7.595 0.383 RESID 93 (G): N 110.275 110.275 108.034 2.241 RESID 93 (G): C 174.246 174.246 174.319 -0.073 RESID 93 (G): CA 45.384 45.384 45.997 -0.613 RESID 93 (G): H 8.604 8.604 8.440 0.164 RESID 94 (K): N 120.750 120.750 121.917 -1.167 RESID 94 (K): HA 4.297 4.297 4.525 -0.228 RESID 94 (K): C 176.525 176.525 175.088 1.437 RESID 94 (K): CA 56.044 56.044 56.060 -0.016 RESID 94 (K): CB 33.025 33.025 34.547 -1.522 RESID 94 (K): H 8.113 8.113 8.618 -0.505 RESID 95 (A): N 124.912 124.912 120.865 4.047 RESID 95 (A): HA 4.299 4.299 4.715 -0.416 RESID 95 (A): C 178.325 178.325 176.958 1.367 RESID 95 (A): CA 52.752 52.752 51.819 0.933 RESID 95 (A): CB 19.140 19.140 20.618 -1.478 RESID 95 (A): H 8.367 8.367 7.678 0.689 RESID 96 (G): N 108.328 108.328 106.223 2.105 RESID 96 (G): C 174.096 174.096 174.915 -0.819 RESID 96 (G): CA 45.241 45.241 45.612 -0.371 RESID 96 (G): H 8.390 8.390 8.262 0.128 RESID 97 (V): N 119.774 119.774 119.665 0.109 RESID 97 (V): HA 4.077 4.077 4.282 -0.205 RESID 97 (V): C 176.156 176.156 175.164 0.992 RESID 97 (V): CA 62.299 62.299 60.968 1.331 RESID 97 (V): CB 32.854 32.854 32.897 -0.043 RESID 97 (V): H 7.925 7.925 7.413 0.512 RESID 98 (K): N 126.024 126.024 125.478 0.546 RESID 98 (K): HA 4.326 4.326 4.587 -0.261 RESID 98 (K): C 176.427 176.427 176.176 0.251 RESID 98 (K): CA 56.101 56.101 55.679 0.422 RESID 98 (K): CB 33.061 33.061 32.580 0.481 RESID 98 (K): H 8.473 8.473 8.567 -0.094 RESID 99 (R): N 123.644 123.644 119.768 3.876 RESID 99 (R): HA 4.379 4.379 4.539 -0.160 RESID 99 (R): C 176.231 176.231 176.824 -0.593 RESID 99 (R): CA 55.932 55.932 55.168 0.764 RESID 99 (R): CB 31.267 31.267 31.988 -0.721 RESID 99 (R): H 8.464 8.464 7.673 0.791 RESID 100 (S): N 117.863 117.863 118.095 -0.232 RESID 100 (S): HA 4.449 4.449 4.351 0.098 RESID 100 (S): C 174.556 174.556 174.208 0.348 RESID 100 (S): CA 57.985 57.985 59.425 -1.440 RESID 100 (S): CB 64.167 64.167 63.187 0.980 RESID 100 (S): H 8.516 8.516 9.017 -0.501 RESID 101 (A): N 126.048 126.048 121.857 4.191 RESID 101 (A): HA 4.257 4.257 4.114 0.143 RESID 101 (A): C 178.047 178.047 176.964 1.083 RESID 101 (A): CA 53.348 53.348 53.237 0.111 RESID 101 (A): CB 18.945 18.945 18.038 0.907 RESID 101 (A): H 8.538 8.538 8.115 0.423 RESID 102 (A): N 121.566 121.566 119.466 2.100 RESID 102 (A): HA 4.225 4.225 4.608 -0.383 RESID 102 (A): C 178.254 178.254 178.033 0.221 RESID 102 (A): CA 53.045 53.045 52.140 0.905 RESID 102 (A): CB 19.043 19.043 19.484 -0.441 RESID 102 (A): H 8.212 8.212 8.118 0.094 RESID 103 (E): N 118.735 118.735 117.499 1.236 RESID 103 (E): HA 4.201 4.201 4.173 0.028 RESID 103 (E): C 176.516 176.516 176.549 -0.033 RESID 103 (E): CA 56.656 56.656 58.552 -1.896 RESID 103 (E): CB 30.227 30.227 29.064 1.163 RESID 103 (E): H 8.071 8.071 8.794 -0.723 RESID 104 (M): N 120.106 120.106 118.045 2.061 RESID 104 (M): HA 4.326 4.326 4.437 -0.111 RESID 104 (M): C 175.862 175.862 175.506 0.356 RESID 104 (M): CA 55.939 55.939 55.446 0.493 RESID 104 (M): CB 32.999 32.999 32.644 0.355 RESID 104 (M): H 8.073 8.073 7.672 0.401 RESID 105 (Y): N 120.285 120.285 116.868 3.417 RESID 105 (Y): HA 4.653 4.653 4.679 -0.026 RESID 105 (Y): C 175.319 175.319 176.297 -0.978 RESID 105 (Y): CA 57.595 57.595 57.893 -0.298 RESID 105 (Y): CB 38.939 38.939 39.453 -0.514 RESID 105 (Y): H 8.126 8.126 7.828 0.298 N HA C CA CB H RESID 4 (N): 0.728 0.352 1.898 -0.245 -0.152 0.137 RESID 5 (V): 3.277 -0.415 1.644 3.123 -1.110 0.671 RESID 6 (T): 3.357 0.229 1.112 -0.787 0.118 0.970 RESID 7 (N): 1.309 -0.088 3.105 -0.549 -0.649 -0.170 RESID 8 (K): -1.976 -0.351 4.814 2.437 -3.781 0.356 RESID 9 (T): 0.152 -0.077 0.925 0.267 -0.550 0.196 RESID 10 (D): -3.152 -0.061 -0.815 -0.329 -1.689 -0.072 RESID 11 (P): ----- -0.471 0.512 2.274 -0.176 ----- RESID 12 (R): -3.931 0.238 3.554 1.334 0.710 -1.704 RESID 13 (S): 6.369 -0.496 3.355 0.122 -2.715 0.394 RESID 14 (M): 2.910 -0.591 3.591 1.329 -1.785 0.196 RESID 15 (N): -1.973 -0.085 -4.324 -0.772 -0.341 -0.587 RESID 16 (S): -7.217 -0.080 -2.098 -1.785 -0.043 -1.060 RESID 17 (R): 1.127 0.594 -0.731 -1.337 -0.029 -0.326 RESID 18 (V): -0.327 0.193 0.847 -0.436 -0.709 0.267 RESID 19 (F): -2.743 0.271 -1.578 1.717 -0.385 -0.103 RESID 20 (I): -0.707 -0.200 -1.307 -0.535 1.046 -0.522 RESID 21 (G): 1.801 ----- -0.184 0.541 ----- 0.663 RESID 22 (N): 0.366 0.001 0.339 -0.262 1.119 -1.303 RESID 23 (L): -0.068 -0.753 0.309 -0.716 -0.005 -0.666 RESID 24 (N): 1.260 0.293 0.402 -3.725 -2.902 0.272 RESID 25 (T): 11.347 0.230 0.815 -0.428 0.018 0.185 RESID 26 (L): 3.464 -0.123 0.805 0.740 -1.054 -0.048 RESID 27 (V): -1.528 -0.059 -0.392 0.359 2.139 -0.795 RESID 28 (V): 1.314 -0.325 -0.173 1.725 -1.159 0.650 RESID 29 (K): -0.444 -0.105 0.947 -1.245 -1.405 0.896 RESID 30 (K): 3.035 -0.384 1.033 2.772 0.766 0.338 RESID 31 (S): -2.403 -0.556 3.421 2.692 -2.042 0.533 RESID 32 (D): 0.485 -0.294 -0.121 1.232 -0.678 -0.972 RESID 33 (V): -0.124 -0.466 1.964 0.451 -0.397 -0.191 RESID 34 (E): 2.391 -0.460 2.723 2.908 0.563 -0.046 RESID 35 (A): 1.562 -0.535 3.497 3.082 -2.686 -0.028 RESID 36 (I): -0.426 -0.412 2.502 2.318 0.140 0.252 RESID 37 (F): -3.617 -0.641 2.089 3.178 -3.346 0.253 RESID 38 (S): 6.801 0.128 -0.042 1.368 -0.764 0.332 RESID 39 (K): 1.074 -0.126 0.868 0.937 -0.043 -0.865 RESID 40 (Y): -3.844 -0.277 0.228 0.440 -1.923 -0.450 RESID 41 (G): 2.691 ----- -1.236 -0.258 ----- 0.045 RESID 42 (K): -4.010 -0.142 0.504 0.400 0.216 -0.438 RESID 43 (I): -0.143 -0.460 0.506 -0.412 0.189 0.060 RESID 44 (V): 1.270 -0.134 1.819 0.779 -0.617 -0.109 RESID 45 (G): 1.540 ----- -0.842 -0.682 ----- 0.057 RESID 46 (C): 6.477 -0.474 -0.343 1.269 -3.421 -0.248 RESID 47 (S): 6.717 0.147 -0.356 -0.624 0.460 -0.232 RESID 48 (V): -3.169 -0.206 -0.663 1.574 -0.535 0.072 RESID 49 (H): 6.019 -0.323 0.575 0.612 -1.100 -0.417 RESID 50 (K): 1.408 0.500 -1.798 -0.093 -1.837 -0.170 RESID 51 (G): 1.388 ----- 1.210 -0.503 ----- 0.073 RESID 52 (F): -2.144 -0.341 -1.264 0.747 -0.260 -0.210 RESID 53 (A): 0.656 0.005 -1.554 -0.801 2.321 0.227 RESID 54 (F): -4.141 -0.073 1.660 -0.501 -0.227 -0.311 RESID 55 (V): -1.067 -0.454 -0.939 1.427 -1.128 -0.671 RESID 56 (Q): 5.647 -0.113 -0.046 0.260 -0.169 0.664 RESID 57 (Y): 3.721 -0.163 -1.259 2.730 -1.181 -0.114 RESID 58 (V): -2.524 0.229 -0.134 -0.597 1.206 0.687 RESID 59 (N): -1.265 0.245 -0.406 -0.407 1.970 -0.254 RESID 60 (E): 4.425 0.120 0.398 -0.776 0.665 -0.117 RESID 61 (R): -0.609 -0.056 0.836 0.946 -0.369 0.341 RESID 62 (N): 0.721 -0.031 -1.710 0.193 0.857 -0.196 RESID 63 (A): -3.123 -0.691 -0.521 0.214 -0.183 -0.509 RESID 64 (R): -3.378 -0.318 1.137 2.321 -0.371 0.565 RESID 65 (A): 2.261 -0.160 0.978 0.394 -0.449 0.258 RESID 66 (A): 3.721 -1.634 0.047 -0.116 0.175 0.030 RESID 67 (V): -1.726 -0.340 0.217 -0.258 0.300 -0.710 RESID 68 (A): -2.124 -0.237 2.585 0.871 -0.562 0.026 RESID 69 (G): -1.496 ----- 0.717 1.020 ----- 0.818 RESID 70 (E): -2.059 0.275 1.441 -0.773 -0.686 0.033 RESID 71 (D): -2.970 -0.071 1.676 1.525 1.169 0.437 RESID 72 (G): 0.630 ----- -0.565 0.622 ----- 0.134 RESID 73 (R): 3.232 -0.243 0.460 1.562 0.093 0.068 RESID 74 (M): 4.546 0.123 0.895 0.339 -1.267 0.372 RESID 75 (I): 1.751 -0.037 -0.343 -0.869 -0.965 -0.183 RESID 76 (A): 2.040 0.040 -0.505 -0.377 -0.110 0.497 RESID 77 (G): -1.112 ----- 0.315 0.894 ----- 0.106 RESID 78 (Q): -1.249 0.076 -0.786 -0.170 0.454 -0.400 RESID 79 (V): -3.595 -0.437 0.017 -0.985 -0.148 0.033 RESID 80 (L): 1.380 -0.399 0.115 2.498 -0.949 0.491 RESID 81 (D): 2.268 -0.071 -0.283 -1.054 0.344 -0.625 RESID 82 (I): 0.174 0.675 -0.300 -0.617 0.279 0.222 RESID 83 (N): -5.925 -0.148 0.753 0.976 0.486 -0.276 RESID 84 (L): -0.671 0.367 2.834 0.490 -0.911 0.577 RESID 85 (A): -2.329 -0.229 1.223 1.861 -1.093 1.033 RESID 86 (A): -1.226 0.007 -0.504 -0.311 -0.369 0.662 RESID 87 (E): -0.587 0.092 -2.246 -0.251 -0.282 0.029 RESID 88 (P): ----- -0.108 1.568 -0.272 -0.672 ----- RESID 89 (K): -0.140 -0.262 1.326 0.956 0.523 -0.515 RESID 90 (V): 6.555 -0.559 -0.207 1.161 -0.954 -0.101 RESID 91 (N): 0.680 0.059 -0.016 -1.284 -0.239 -0.225 RESID 92 (R): 0.781 -0.180 -0.249 -0.491 -0.480 0.383 RESID 93 (G): 2.241 ----- -0.073 -0.613 ----- 0.164 RESID 94 (K): -1.167 -0.228 1.437 -0.016 -1.522 -0.505 RESID 95 (A): 4.047 -0.416 1.367 0.933 -1.478 0.689 RESID 96 (G): 2.105 ----- -0.819 -0.371 ----- 0.128 RESID 97 (V): 0.109 -0.205 0.992 1.331 -0.043 0.512 RESID 98 (K): 0.546 -0.261 0.251 0.422 0.481 -0.094 RESID 99 (R): 3.876 -0.160 -0.593 0.764 -0.721 0.791 RESID 100 (S): -0.232 0.098 0.348 -1.440 0.980 -0.501 RESID 101 (A): 4.191 0.143 1.083 0.111 0.907 0.423 RESID 102 (A): 2.100 -0.383 0.221 0.905 -0.441 0.094 RESID 103 (E): 1.236 0.028 -0.033 -1.896 1.163 -0.723 RESID 104 (M): 2.061 -0.111 0.356 0.493 0.355 0.401 RESID 105 (Y): 3.417 -0.026 -0.978 -0.298 -0.514 0.298 DATA CS_STAT_INFO N RMS: 3.118 ppm Count: 100 Average Difference: -0.641 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 112 Average Difference: 0.093 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.496 ppm Count: 103 Average Difference: -0.431 +/- 1.440 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 103 Average Difference: -0.391 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 94 Average Difference: 0.389 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 100 Average Difference: -0.013 +/- 0.499 ppm