For BMRB entry 25538: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.688 -1.019 RESID 24 (I): HA 4.147 4.147 3.976 0.171 RESID 24 (I): C 175.650 175.650 175.857 -0.207 RESID 24 (I): CA 61.342 61.342 62.276 -0.934 RESID 24 (I): CB 38.977 38.977 37.725 1.252 RESID 24 (I): H 8.122 8.122 8.239 -0.117 RESID 25 (N): N 121.886 121.886 125.423 -3.537 RESID 25 (N): HA 4.702 4.702 4.980 -0.278 RESID 25 (N): C 174.775 174.775 173.486 1.289 RESID 25 (N): CA 53.730 53.730 51.752 1.978 RESID 25 (N): CB 39.301 39.301 41.679 -2.378 RESID 25 (N): H 8.436 8.436 8.421 0.015 RESID 26 (Q): N 118.706 118.706 119.390 -0.684 RESID 26 (Q): HA 4.582 4.582 4.245 0.337 RESID 26 (Q): C 175.291 175.291 174.477 0.814 RESID 26 (Q): CA 55.640 55.640 56.255 -0.615 RESID 26 (Q): CB 32.218 32.218 29.133 3.085 RESID 26 (Q): H 8.208 8.208 8.519 -0.311 RESID 27 (V): N 113.658 113.658 121.436 -7.778 RESID 27 (V): HA 4.876 4.876 4.210 0.666 RESID 27 (V): C 173.900 173.900 174.148 -0.248 RESID 27 (V): CA 59.116 59.116 60.899 -1.783 RESID 27 (V): CB 36.014 36.014 35.233 0.782 RESID 27 (V): H 9.401 9.401 8.223 1.178 RESID 28 (R): N 121.535 121.535 121.535 0.000 RESID 28 (R): HA 5.457 5.457 4.808 0.649 RESID 28 (R): CA 52.571 52.571 53.108 -0.537 RESID 28 (R): CB 33.652 33.652 31.655 1.997 RESID 28 (R): H 8.904 8.904 8.385 0.519 RESID 29 (P): HA 5.009 5.009 4.723 0.286 RESID 29 (P): CA 61.940 61.940 61.579 0.361 RESID 29 (P): CB 32.254 32.254 33.556 -1.302 RESID 30 (K): N 121.258 121.258 118.576 2.682 RESID 30 (K): HA 4.201 4.201 4.480 -0.279 RESID 30 (K): C 177.557 177.557 177.738 -0.181 RESID 30 (K): CA 57.385 57.385 54.810 2.575 RESID 30 (K): CB 33.850 33.850 34.087 -0.236 RESID 30 (K): H 8.477 8.477 8.259 0.218 RESID 31 (L): N 121.577 121.577 125.250 -3.673 RESID 31 (L): HA 4.062 4.062 4.252 -0.190 RESID 31 (L): CA 60.196 60.196 59.571 0.625 RESID 31 (L): CB 39.775 39.775 40.446 -0.671 RESID 31 (L): H 8.599 8.599 8.948 -0.349 RESID 32 (P): HA 4.137 4.137 4.239 -0.102 RESID 32 (P): CA 66.485 66.485 65.071 1.414 RESID 32 (P): CB 31.586 31.586 31.075 0.512 RESID 33 (L): N 113.299 113.299 119.176 -5.877 RESID 33 (L): HA 3.975 3.975 4.328 -0.353 RESID 33 (L): C 177.726 177.726 177.744 -0.018 RESID 33 (L): CA 56.140 56.140 55.477 0.663 RESID 33 (L): CB 41.830 41.830 42.490 -0.660 RESID 33 (L): H 6.610 6.610 7.462 -0.852 RESID 34 (L): N 121.730 121.730 121.833 -0.103 RESID 34 (L): HA 3.396 3.396 3.818 -0.422 RESID 34 (L): C 177.467 177.467 178.349 -0.882 RESID 34 (L): CA 58.261 58.261 58.550 -0.289 RESID 34 (L): CB 41.836 41.836 41.808 0.028 RESID 34 (L): H 8.411 8.411 8.876 -0.465 RESID 35 (K): N 114.927 114.927 117.138 -2.211 RESID 35 (K): HA 3.804 3.804 3.898 -0.094 RESID 35 (K): C 180.207 180.207 179.087 1.120 RESID 35 (K): CA 60.140 60.140 58.664 1.476 RESID 35 (K): CB 32.569 32.569 31.690 0.879 RESID 35 (K): H 7.964 7.964 8.053 -0.089 RESID 36 (I): N 119.935 119.935 119.941 -0.006 RESID 36 (I): HA 3.303 3.303 3.497 -0.194 RESID 36 (I): C 176.418 176.418 177.954 -1.536 RESID 36 (I): CA 64.484 64.484 62.947 1.537 RESID 36 (I): CB 37.629 37.629 36.337 1.292 RESID 36 (I): H 6.739 6.739 7.480 -0.741 RESID 37 (L): N 116.682 116.682 120.671 -3.989 RESID 37 (L): HA 3.528 3.528 3.462 0.066 RESID 37 (L): C 180.263 180.263 179.014 1.249 RESID 37 (L): CA 58.225 58.225 58.094 0.130 RESID 37 (L): CB 39.142 39.142 40.658 -1.516 RESID 37 (L): H 7.633 7.633 7.555 0.078 RESID 38 (H): N 117.463 117.463 118.129 -0.666 RESID 38 (H): HA 4.682 4.682 4.142 0.540 RESID 38 (H): C 179.936 179.936 177.869 2.067 RESID 38 (H): CA 57.291 57.291 59.137 -1.846 RESID 38 (H): CB 30.732 30.732 29.871 0.861 RESID 38 (H): H 8.932 8.932 8.546 0.386 RESID 39 (A): N 124.102 124.102 121.750 2.352 RESID 39 (A): HA 4.251 4.251 4.128 0.123 RESID 39 (A): C 178.764 178.764 178.654 0.110 RESID 39 (A): CA 55.123 55.123 54.294 0.829 RESID 39 (A): CB 18.111 18.111 18.636 -0.525 RESID 39 (A): H 7.951 7.951 8.086 -0.135 RESID 40 (A): N 118.164 118.164 118.633 -0.469 RESID 40 (A): HA 4.421 4.421 4.303 0.118 RESID 40 (A): C 176.261 176.261 177.573 -1.312 RESID 40 (A): CA 52.136 52.136 52.814 -0.678 RESID 40 (A): CB 21.112 21.112 19.264 1.849 RESID 40 (A): H 7.647 7.647 7.994 -0.347 RESID 41 (G): N 103.894 103.894 103.944 -0.050 RESID 41 (G): C 174.412 174.412 174.158 0.254 RESID 41 (G): CA 44.854 44.854 44.755 0.099 RESID 41 (G): H 7.677 7.677 7.718 -0.041 RESID 42 (A): N 123.549 123.549 123.183 0.366 RESID 42 (A): HA 3.630 3.630 4.403 -0.773 RESID 42 (A): C 175.956 175.956 175.280 0.676 RESID 42 (A): CA 52.680 52.680 51.665 1.015 RESID 42 (A): CB 19.233 19.233 20.103 -0.870 RESID 42 (A): H 7.559 7.559 7.786 -0.227 RESID 43 (Q): N 117.516 117.516 116.376 1.140 RESID 43 (Q): HA 4.378 4.378 3.802 0.576 RESID 43 (Q): C 175.528 175.528 175.671 -0.143 RESID 43 (Q): CA 54.619 54.619 55.095 -0.476 RESID 43 (Q): CB 32.196 32.196 30.376 1.820 RESID 43 (Q): H 8.531 8.531 8.442 0.089 RESID 44 (G): N 108.084 108.084 110.077 -1.993 RESID 44 (G): C 174.073 174.073 174.413 -0.340 RESID 44 (G): CA 44.623 44.623 45.207 -0.584 RESID 44 (G): H 8.535 8.535 8.445 0.090 RESID 45 (E): N 114.485 114.485 117.665 -3.180 RESID 45 (E): HA 4.610 4.610 4.114 0.496 RESID 45 (E): C 174.007 174.007 174.826 -0.819 RESID 45 (E): CA 56.850 56.850 55.860 0.990 RESID 45 (E): CB 33.035 33.035 30.333 2.702 RESID 45 (E): H 8.293 8.293 8.511 -0.218 RESID 46 (M): N 115.370 115.370 121.556 -6.186 RESID 46 (M): HA 5.047 5.047 4.331 0.716 RESID 46 (M): C 174.637 174.637 173.701 0.936 RESID 46 (M): CA 54.239 54.239 54.671 -0.432 RESID 46 (M): CB 35.727 35.727 32.798 2.929 RESID 46 (M): H 6.871 6.871 7.312 -0.441 RESID 47 (F): N 118.922 118.922 121.543 -2.621 RESID 47 (F): HA 5.104 5.104 4.993 0.111 RESID 47 (F): C 175.742 175.742 174.369 1.373 RESID 47 (F): CA 57.365 57.365 54.320 3.045 RESID 47 (F): CB 46.882 46.882 40.504 6.378 RESID 47 (F): H 8.611 8.611 7.516 1.095 RESID 48 (T): N 110.603 110.603 111.991 -1.388 RESID 48 (T): HA 4.982 4.982 4.459 0.523 RESID 48 (T): C 176.666 176.666 175.933 0.733 RESID 48 (T): CA 61.021 61.021 60.465 0.556 RESID 48 (T): CB 71.136 71.136 70.477 0.659 RESID 48 (T): H 9.113 9.113 8.163 0.950 RESID 49 (V): N 121.595 121.595 122.119 -0.524 RESID 49 (V): HA 3.393 3.393 3.631 -0.238 RESID 49 (V): C 177.726 177.726 177.260 0.466 RESID 49 (V): CA 68.209 68.209 66.701 1.508 RESID 49 (V): CB 31.361 31.361 31.824 -0.463 RESID 49 (V): H 9.074 9.074 8.941 0.133 RESID 50 (K): N 118.504 118.504 118.586 -0.082 RESID 50 (K): HA 3.959 3.959 3.941 0.018 RESID 50 (K): C 180.060 180.060 178.768 1.292 RESID 50 (K): CA 59.920 59.920 59.987 -0.067 RESID 50 (K): CB 32.807 32.807 31.583 1.224 RESID 50 (K): H 8.131 8.131 8.329 -0.198 RESID 51 (E): N 119.547 119.547 119.523 0.024 RESID 51 (E): HA 4.038 4.038 4.128 -0.090 RESID 51 (E): C 178.583 178.583 178.950 -0.367 RESID 51 (E): CA 59.856 59.856 58.883 0.973 RESID 51 (E): CB 31.402 31.402 29.471 1.931 RESID 51 (E): H 7.882 7.882 7.794 0.088 RESID 52 (V): N 119.078 119.078 121.535 -2.457 RESID 52 (V): HA 3.254 3.254 3.650 -0.396 RESID 52 (V): C 177.546 177.546 178.499 -0.953 RESID 52 (V): CA 67.861 67.861 67.003 0.858 RESID 52 (V): CB 31.231 31.231 31.417 -0.186 RESID 52 (V): H 8.258 8.258 8.799 -0.541 RESID 53 (M): N 114.606 114.606 117.157 -2.551 RESID 53 (M): HA 4.231 4.231 4.161 0.070 RESID 53 (M): C 178.640 178.640 178.586 0.054 RESID 53 (M): CA 57.902 57.902 57.266 0.636 RESID 53 (M): CB 32.640 32.640 30.974 1.666 RESID 53 (M): H 8.201 8.201 8.578 -0.377 RESID 54 (H): N 118.707 118.707 121.111 -2.404 RESID 54 (H): HA 4.146 4.146 4.100 0.046 RESID 54 (H): C 178.531 178.531 177.456 1.075 RESID 54 (H): CA 60.012 60.012 60.948 -0.936 RESID 54 (H): CB 30.160 30.160 29.749 0.411 RESID 54 (H): H 8.122 8.122 7.894 0.228 RESID 55 (Y): N 116.875 116.875 118.190 -1.315 RESID 55 (Y): HA 3.868 3.868 4.126 -0.258 RESID 55 (Y): CA 63.737 63.737 61.646 2.091 RESID 55 (Y): CB 39.034 39.034 37.691 1.343 RESID 55 (Y): H 8.480 8.480 8.571 -0.091 RESID 56 (L): N 120.976 120.976 120.115 0.861 RESID 56 (L): HA 3.831 3.831 3.898 -0.067 RESID 56 (L): CA 58.363 58.363 57.869 0.494 RESID 56 (L): CB 42.392 42.392 41.446 0.946 RESID 56 (L): H 8.452 8.452 8.435 0.017 RESID 57 (G): N 105.050 105.050 106.868 -1.818 RESID 57 (G): CA 47.146 47.146 47.024 0.122 RESID 57 (G): H 7.710 7.710 8.415 -0.705 RESID 58 (Q): N 119.017 119.017 122.049 -3.032 RESID 58 (Q): HA 3.827 3.827 3.820 0.007 RESID 58 (Q): CA 58.678 58.678 59.118 -0.440 RESID 58 (Q): CB 28.875 28.875 28.556 0.319 RESID 58 (Q): H 7.649 7.649 8.002 -0.353 RESID 59 (Y): N 120.995 120.995 121.391 -0.396 RESID 59 (Y): HA 3.804 3.804 4.178 -0.374 RESID 59 (Y): C 176.215 176.215 177.751 -1.536 RESID 59 (Y): CA 62.565 62.565 62.078 0.487 RESID 59 (Y): CB 38.603 38.603 38.538 0.065 RESID 59 (Y): H 8.500 8.500 8.465 0.035 RESID 60 (I): N 116.781 116.781 119.756 -2.975 RESID 60 (I): HA 3.275 3.275 3.577 -0.302 RESID 60 (I): C 177.952 177.952 178.252 -0.300 RESID 60 (I): CA 65.670 65.670 65.506 0.164 RESID 60 (I): CB 38.558 38.558 37.885 0.673 RESID 60 (I): H 7.612 7.612 8.469 -0.857 RESID 61 (M): N 115.626 115.626 118.252 -2.626 RESID 61 (M): HA 4.529 4.529 4.174 0.355 RESID 61 (M): C 180.579 180.579 178.240 2.339 RESID 61 (M): CA 57.662 57.662 58.345 -0.683 RESID 61 (M): CB 31.449 31.449 32.164 -0.715 RESID 61 (M): H 7.717 7.717 8.031 -0.314 RESID 62 (V): N 120.907 120.907 118.291 2.616 RESID 62 (V): HA 3.829 3.829 3.756 0.073 RESID 62 (V): C 178.786 178.786 177.711 1.075 RESID 62 (V): CA 66.001 66.001 65.145 0.856 RESID 62 (V): CB 31.983 31.983 32.016 -0.033 RESID 62 (V): H 9.021 9.021 8.179 0.842 RESID 63 (K): N 116.704 116.704 117.153 -0.449 RESID 63 (K): HA 4.057 4.057 4.257 -0.200 RESID 63 (K): C 174.784 174.784 175.825 -1.041 RESID 63 (K): CA 56.083 56.083 55.219 0.864 RESID 63 (K): CB 31.332 31.332 32.370 -1.038 RESID 63 (K): H 7.824 7.824 7.958 -0.134 RESID 64 (Q): N 115.371 115.371 115.478 -0.107 RESID 64 (Q): HA 3.621 3.621 4.215 -0.594 RESID 64 (Q): C 175.550 175.550 175.477 0.073 RESID 64 (Q): CA 56.979 56.979 56.269 0.710 RESID 64 (Q): CB 26.248 26.248 26.073 0.175 RESID 64 (Q): H 7.653 7.653 8.001 -0.348 RESID 65 (L): N 115.332 115.332 118.709 -3.377 RESID 65 (L): HA 4.435 4.435 4.708 -0.273 RESID 65 (L): C 175.979 175.979 175.790 0.189 RESID 65 (L): CA 54.601 54.601 54.400 0.201 RESID 65 (L): CB 41.936 41.936 41.895 0.041 RESID 65 (L): H 8.059 8.059 8.107 -0.048 RESID 66 (Y): N 113.240 113.240 114.375 -1.135 RESID 66 (Y): HA 5.260 5.260 4.954 0.306 RESID 66 (Y): C 174.107 174.107 173.508 0.599 RESID 66 (Y): CA 54.674 54.674 54.257 0.417 RESID 66 (Y): CB 39.759 39.759 40.922 -1.163 RESID 66 (Y): H 6.845 6.845 7.130 -0.285 RESID 67 (D): N 122.255 122.255 120.831 1.424 RESID 67 (D): HA 4.435 4.435 4.863 -0.428 RESID 67 (D): C 176.779 176.779 176.755 0.024 RESID 67 (D): CA 53.786 53.786 52.692 1.094 RESID 67 (D): CB 43.359 43.359 44.023 -0.664 RESID 67 (D): H 8.341 8.341 8.289 0.052 RESID 68 (Q): N 123.090 123.090 123.575 -0.485 RESID 68 (Q): HA 3.881 3.881 4.173 -0.292 RESID 68 (Q): C 177.122 177.122 176.696 0.426 RESID 68 (Q): CA 58.889 58.889 58.061 0.828 RESID 68 (Q): CB 29.065 29.065 28.680 0.385 RESID 68 (Q): H 8.552 8.552 8.675 -0.123 RESID 69 (Q): N 115.295 115.295 118.823 -3.528 RESID 69 (Q): HA 4.339 4.339 4.430 -0.091 RESID 69 (Q): C 176.272 176.272 177.002 -0.730 RESID 69 (Q): CA 56.935 56.935 56.709 0.226 RESID 69 (Q): CB 29.916 29.916 30.353 -0.437 RESID 69 (Q): H 8.347 8.347 8.534 -0.187 RESID 70 (E): N 122.341 122.341 121.720 0.621 RESID 70 (E): HA 4.491 4.491 4.513 -0.022 RESID 70 (E): C 175.832 175.832 176.441 -0.609 RESID 70 (E): CA 55.086 55.086 54.971 0.115 RESID 70 (E): CB 29.538 29.538 27.788 1.750 RESID 70 (E): H 8.237 8.237 8.683 -0.446 RESID 71 (Q): N 119.185 119.185 118.591 0.594 RESID 71 (Q): HA 4.501 4.501 4.315 0.186 RESID 71 (Q): C 173.848 173.848 176.275 -2.427 RESID 71 (Q): CA 59.800 59.800 58.100 1.700 RESID 71 (Q): CB 28.182 28.182 28.964 -0.782 RESID 71 (Q): H 8.206 8.206 7.674 0.532 RESID 72 (H): N 109.549 109.549 111.806 -2.257 RESID 72 (H): HA 4.180 4.180 4.547 -0.367 RESID 72 (H): C 175.790 175.790 174.219 1.571 RESID 72 (H): CA 56.281 56.281 55.270 1.011 RESID 72 (H): CB 31.075 31.075 29.600 1.475 RESID 72 (H): H 7.383 7.383 8.165 -0.782 RESID 73 (M): N 119.174 119.174 120.250 -1.076 RESID 73 (M): HA 4.570 4.570 4.763 -0.193 RESID 73 (M): C 174.242 174.242 173.757 0.485 RESID 73 (M): CA 53.027 53.027 53.747 -0.720 RESID 73 (M): CB 31.709 31.709 35.313 -3.604 RESID 73 (M): H 7.655 7.655 7.547 0.108 RESID 74 (V): N 122.522 122.522 124.718 -2.196 RESID 74 (V): HA 3.923 3.923 4.201 -0.278 RESID 74 (V): C 174.851 174.851 174.260 0.591 RESID 74 (V): CA 61.394 61.394 60.625 0.769 RESID 74 (V): CB 32.787 32.787 32.285 0.502 RESID 74 (V): H 8.443 8.443 8.648 -0.205 RESID 75 (Y): N 125.773 125.773 125.597 0.176 RESID 75 (Y): HA 4.752 4.752 5.076 -0.324 RESID 75 (Y): C 174.923 174.923 176.226 -1.303 RESID 75 (Y): CA 57.812 57.812 57.155 0.657 RESID 75 (Y): CB 38.633 38.633 38.238 0.395 RESID 75 (Y): H 8.256 8.256 8.996 -0.740 RESID 76 (C): N 116.702 116.702 118.940 -2.238 RESID 76 (C): HA 4.747 4.747 4.511 0.236 RESID 76 (C): C 174.231 174.231 176.814 -2.583 RESID 76 (C): CA 56.103 56.103 59.181 -3.078 RESID 76 (C): CB 29.589 29.589 28.412 1.177 RESID 76 (C): H 8.266 8.266 8.299 -0.033 RESID 77 (G): N 111.675 111.675 110.068 1.607 RESID 77 (G): C 174.662 174.662 174.724 -0.062 RESID 77 (G): CA 47.149 47.149 46.373 0.776 RESID 77 (G): H 8.483 8.483 8.581 -0.098 RESID 78 (G): N 113.022 113.022 107.238 5.784 RESID 78 (G): C 172.811 172.811 173.938 -1.127 RESID 78 (G): CA 45.752 45.752 44.573 1.179 RESID 78 (G): H 8.892 8.892 7.944 0.948 RESID 79 (D): N 119.457 119.457 121.104 -1.647 RESID 79 (D): HA 4.892 4.892 4.560 0.332 RESID 79 (D): C 176.302 176.302 177.350 -1.048 RESID 79 (D): CA 53.047 53.047 55.134 -2.087 RESID 79 (D): CB 47.271 47.271 42.739 4.532 RESID 79 (D): H 7.795 7.795 7.893 -0.098 RESID 80 (L): N 128.421 128.421 127.243 1.178 RESID 80 (L): HA 4.064 4.064 4.061 0.003 RESID 80 (L): C 179.059 179.059 177.833 1.226 RESID 80 (L): CA 58.523 58.523 57.875 0.648 RESID 80 (L): CB 42.647 42.647 42.199 0.448 RESID 80 (L): H 8.549 8.549 8.940 -0.391 RESID 81 (L): N 118.678 118.678 119.801 -1.123 RESID 81 (L): HA 3.867 3.867 3.974 -0.107 RESID 81 (L): C 178.542 178.542 178.543 -0.001 RESID 81 (L): CA 58.526 58.526 58.919 -0.393 RESID 81 (L): CB 42.649 42.649 41.024 1.625 RESID 81 (L): H 9.974 9.974 8.907 1.067 RESID 82 (G): N 105.642 105.642 105.771 -0.129 RESID 82 (G): C 176.907 176.907 176.546 0.361 RESID 82 (G): CA 47.993 47.993 47.249 0.744 RESID 82 (G): H 7.543 7.543 8.547 -1.004 RESID 83 (E): N 121.762 121.762 121.954 -0.192 RESID 83 (E): HA 3.982 3.982 4.103 -0.121 RESID 83 (E): C 179.215 179.215 179.237 -0.022 RESID 83 (E): CA 59.161 59.161 59.280 -0.119 RESID 83 (E): CB 29.471 29.471 29.408 0.063 RESID 83 (E): H 7.537 7.537 8.380 -0.843 RESID 84 (L): N 118.478 118.478 120.060 -1.582 RESID 84 (L): HA 4.024 4.024 4.114 -0.090 RESID 84 (L): C 178.842 178.842 179.229 -0.387 RESID 84 (L): CA 57.475 57.475 57.311 0.164 RESID 84 (L): CB 42.392 42.392 41.868 0.524 RESID 84 (L): H 7.717 7.717 8.088 -0.371 RESID 85 (L): N 115.268 115.268 113.968 1.300 RESID 85 (L): HA 3.777 3.777 4.206 -0.429 RESID 85 (L): C 177.773 177.773 177.827 -0.054 RESID 85 (L): CA 56.375 56.375 56.242 0.133 RESID 85 (L): CB 43.893 43.893 42.250 1.643 RESID 85 (L): H 8.091 8.091 8.192 -0.101 RESID 86 (G): N 107.339 107.339 106.866 0.473 RESID 86 (G): C 174.143 174.143 174.394 -0.251 RESID 86 (G): CA 46.315 46.315 45.134 1.181 RESID 86 (G): H 7.993 7.993 8.040 -0.047 RESID 87 (R): N 113.292 113.292 120.130 -6.838 RESID 87 (R): HA 4.654 4.654 4.623 0.031 RESID 87 (R): C 174.720 174.720 175.380 -0.660 RESID 87 (R): CA 54.160 54.160 54.883 -0.723 RESID 87 (R): CB 34.456 34.456 32.371 2.085 RESID 87 (R): H 7.407 7.407 7.512 -0.105 RESID 88 (Q): N 116.042 116.042 121.666 -5.624 RESID 88 (Q): HA 4.046 4.046 4.419 -0.373 RESID 88 (Q): C 175.946 175.946 175.175 0.771 RESID 88 (Q): CA 57.175 57.175 57.063 0.112 RESID 88 (Q): CB 29.790 29.790 29.450 0.340 RESID 88 (Q): H 8.660 8.660 8.721 -0.061 RESID 89 (S): N 110.533 110.533 110.864 -0.331 RESID 89 (S): HA 5.431 5.431 5.038 0.393 RESID 89 (S): C 173.062 173.062 173.019 0.043 RESID 89 (S): CA 57.019 57.019 56.598 0.421 RESID 89 (S): CB 66.577 66.577 65.808 0.769 RESID 89 (S): H 7.620 7.620 7.525 0.095 RESID 90 (F): N 115.219 115.219 117.860 -2.641 RESID 90 (F): HA 4.695 4.695 4.893 -0.198 RESID 90 (F): C 175.233 175.233 172.725 2.508 RESID 90 (F): CA 57.095 57.095 56.442 0.653 RESID 90 (F): CB 40.346 40.346 40.544 -0.198 RESID 90 (F): H 8.557 8.557 7.846 0.711 RESID 91 (S): N 113.681 113.681 115.065 -1.384 RESID 91 (S): HA 5.391 5.391 5.026 0.365 RESID 91 (S): CA 54.564 54.564 55.187 -0.623 RESID 91 (S): CB 65.366 65.366 65.347 0.019 RESID 91 (S): H 9.006 9.006 8.539 0.467 RESID 92 (V): N 121.388 121.388 124.466 -3.078 RESID 92 (V): HA 3.943 3.943 3.924 0.019 RESID 92 (V): CA 64.195 64.195 65.227 -1.032 RESID 92 (V): CB 31.231 31.231 31.707 -0.476 RESID 92 (V): H 8.983 8.983 9.146 -0.163 RESID 93 (K): N 116.161 116.161 116.922 -0.761 RESID 93 (K): HA 3.983 3.983 4.371 -0.388 RESID 93 (K): C 177.088 177.088 176.129 0.959 RESID 93 (K): CA 57.181 57.181 56.608 0.573 RESID 93 (K): CB 32.124 32.124 32.880 -0.756 RESID 93 (K): H 8.078 8.078 7.587 0.491 RESID 94 (D): N 115.406 115.406 119.895 -4.489 RESID 94 (D): HA 4.949 4.949 4.891 0.058 RESID 94 (D): CA 51.557 51.557 51.484 0.073 RESID 94 (D): CB 41.445 41.445 41.051 0.394 RESID 94 (D): H 7.385 7.385 7.607 -0.222 RESID 95 (P): HA 4.437 4.437 4.921 -0.484 RESID 95 (P): CA 63.889 63.889 63.079 0.810 RESID 95 (P): CB 32.760 32.760 31.169 1.591 RESID 96 (S): N 118.819 118.819 117.506 1.313 RESID 96 (S): HA 4.220 4.220 4.214 0.006 RESID 96 (S): CA 64.406 64.406 63.583 0.823 RESID 96 (S): CB 61.862 61.862 61.691 0.170 RESID 96 (S): H 8.104 8.104 7.988 0.116 RESID 97 (P): HA 4.349 4.349 4.345 0.004 RESID 97 (P): CA 65.911 65.911 65.142 0.769 RESID 97 (P): CB 31.495 31.495 31.364 0.131 RESID 98 (L): N 118.063 118.063 121.240 -3.177 RESID 98 (L): HA 3.603 3.603 3.804 -0.201 RESID 98 (L): CA 57.101 57.101 58.093 -0.992 RESID 98 (L): CB 41.396 41.396 41.681 -0.285 RESID 98 (L): H 7.087 7.087 7.469 -0.382 RESID 99 (Y): N 118.063 118.063 118.610 -0.547 RESID 99 (Y): HA 4.144 4.144 4.018 0.126 RESID 99 (Y): C 178.914 178.914 177.972 0.942 RESID 99 (Y): CA 61.268 61.268 62.293 -1.025 RESID 99 (Y): CB 36.968 36.968 37.890 -0.922 RESID 99 (Y): H 7.594 7.594 8.682 -1.088 RESID 100 (D): N 119.682 119.682 120.013 -0.331 RESID 100 (D): HA 4.326 4.326 4.312 0.014 RESID 100 (D): C 177.737 177.737 178.325 -0.588 RESID 100 (D): CA 57.875 57.875 57.410 0.465 RESID 100 (D): CB 41.088 41.088 40.907 0.181 RESID 100 (D): H 8.315 8.315 8.226 0.089 RESID 101 (M): N 118.784 118.784 117.956 0.828 RESID 101 (M): HA 3.969 3.969 4.050 -0.081 RESID 101 (M): C 180.080 180.080 177.996 2.084 RESID 101 (M): CA 59.420 59.420 58.970 0.450 RESID 101 (M): CB 31.642 31.642 32.450 -0.808 RESID 101 (M): H 7.245 7.245 7.824 -0.579 RESID 102 (L): N 121.572 121.572 120.460 1.112 RESID 102 (L): HA 3.701 3.701 3.811 -0.110 RESID 102 (L): C 178.566 178.566 179.312 -0.746 RESID 102 (L): CA 58.743 58.743 57.643 1.100 RESID 102 (L): CB 41.446 41.446 41.333 0.113 RESID 102 (L): H 8.471 8.471 8.216 0.255 RESID 103 (R): N 117.180 117.180 115.748 1.432 RESID 103 (R): HA 3.970 3.970 4.078 -0.108 RESID 103 (R): C 178.818 178.818 177.704 1.114 RESID 103 (R): CA 59.503 59.503 58.754 0.749 RESID 103 (R): CB 30.216 30.216 30.174 0.042 RESID 103 (R): H 7.933 7.933 8.079 -0.146 RESID 104 (K): N 114.206 114.206 115.174 -0.968 RESID 104 (K): HA 4.216 4.216 4.409 -0.193 RESID 104 (K): C 177.556 177.556 176.257 1.299 RESID 104 (K): CA 57.753 57.753 56.602 1.151 RESID 104 (K): CB 34.100 34.100 32.824 1.276 RESID 104 (K): H 7.171 7.171 7.489 -0.318 RESID 105 (N): N 114.097 114.097 116.692 -2.595 RESID 105 (N): HA 4.731 4.731 4.798 -0.067 RESID 105 (N): C 172.822 172.822 175.588 -2.766 RESID 105 (N): CA 54.843 54.843 54.534 0.309 RESID 105 (N): CB 42.341 42.341 40.894 1.447 RESID 105 (N): H 7.661 7.661 7.780 -0.119 RESID 106 (L): N 118.656 118.656 119.406 -0.750 RESID 106 (L): HA 4.671 4.671 4.533 0.138 RESID 106 (L): C 175.658 175.658 178.762 -3.104 RESID 106 (L): CA 54.158 54.158 55.231 -1.073 RESID 106 (L): CB 43.610 43.610 42.932 0.678 RESID 106 (L): H 7.440 7.440 8.211 -0.771 RESID 107 (V): N 122.765 122.765 117.362 5.403 RESID 107 (V): HA 4.214 4.214 4.106 0.108 RESID 107 (V): C 176.054 176.054 175.086 0.968 RESID 107 (V): CA 62.143 62.143 62.389 -0.245 RESID 107 (V): CB 33.556 33.556 29.647 3.909 RESID 107 (V): H 8.158 8.158 8.108 0.050 RESID 108 (T): N 120.921 120.921 114.280 6.641 RESID 108 (T): HA 4.332 4.332 3.926 0.406 RESID 108 (T): C 174.216 174.216 173.726 0.490 RESID 108 (T): CA 62.726 62.726 63.334 -0.608 RESID 108 (T): CB 69.777 69.777 67.886 1.891 RESID 108 (T): H 8.524 8.524 7.836 0.688 RESID 109 (L): N 125.518 125.518 122.246 3.272 RESID 109 (L): HA 4.355 4.355 4.397 -0.042 RESID 109 (L): C 176.523 176.523 176.181 0.342 RESID 109 (L): CA 55.047 55.047 54.482 0.565 RESID 109 (L): CB 42.590 42.590 41.516 1.075 RESID 109 (L): H 8.312 8.312 8.057 0.255 RESID 110 (A): N 125.099 125.099 127.358 -2.259 RESID 110 (A): HA 4.366 4.366 4.695 -0.329 RESID 110 (A): C 176.847 176.847 176.086 0.761 RESID 110 (A): CA 52.628 52.628 51.469 1.159 RESID 110 (A): CB 19.706 19.706 21.297 -1.591 RESID 110 (A): H 8.257 8.257 8.046 0.211 N HA C CA CB H RESID 25 (N): -3.537 -0.278 1.289 1.978 -2.378 0.015 RESID 26 (Q): -0.684 0.337 0.814 -0.615 3.085 -0.311 RESID 27 (V): -7.778 0.666 -0.248 -1.783 0.782 1.178 RESID 28 (R): 0.000 0.649 ----- -0.537 1.997 0.519 RESID 29 (P): ----- 0.286 ----- 0.361 -1.302 ----- RESID 30 (K): 2.682 -0.279 -0.181 2.575 -0.236 0.218 RESID 31 (L): -3.673 -0.190 ----- 0.625 -0.671 -0.349 RESID 32 (P): ----- -0.102 ----- 1.414 0.512 ----- RESID 33 (L): -5.877 -0.353 -0.018 0.663 -0.660 -0.852 RESID 34 (L): -0.103 -0.422 -0.882 -0.289 0.028 -0.465 RESID 35 (K): -2.211 -0.094 1.120 1.476 0.879 -0.089 RESID 36 (I): -0.006 -0.194 -1.536 1.537 1.292 -0.741 RESID 37 (L): -3.989 0.066 1.249 0.130 -1.516 0.078 RESID 38 (H): -0.666 0.540 2.067 -1.846 0.861 0.386 RESID 39 (A): 2.352 0.123 0.110 0.829 -0.525 -0.135 RESID 40 (A): -0.469 0.118 -1.312 -0.678 1.849 -0.347 RESID 41 (G): -0.050 ----- 0.254 0.099 ----- -0.041 RESID 42 (A): 0.366 -0.773 0.676 1.015 -0.870 -0.227 RESID 43 (Q): 1.140 0.576 -0.143 -0.476 1.820 0.089 RESID 44 (G): -1.993 ----- -0.340 -0.584 ----- 0.090 RESID 45 (E): -3.180 0.496 -0.819 0.990 2.702 -0.218 RESID 46 (M): -6.186 0.716 0.936 -0.432 2.929 -0.441 RESID 47 (F): -2.621 0.111 1.373 3.045 6.378 1.095 RESID 48 (T): -1.388 0.523 0.733 0.556 0.659 0.950 RESID 49 (V): -0.524 -0.238 0.466 1.508 -0.463 0.133 RESID 50 (K): -0.082 0.018 1.292 -0.067 1.224 -0.198 RESID 51 (E): 0.024 -0.090 -0.367 0.973 1.931 0.088 RESID 52 (V): -2.457 -0.396 -0.953 0.858 -0.186 -0.541 RESID 53 (M): -2.551 0.070 0.054 0.636 1.666 -0.377 RESID 54 (H): -2.404 0.046 1.075 -0.936 0.411 0.228 RESID 55 (Y): -1.315 -0.258 ----- 2.091 1.343 -0.091 RESID 56 (L): 0.861 -0.067 ----- 0.494 0.946 0.017 RESID 57 (G): -1.818 ----- ----- 0.122 ----- -0.705 RESID 58 (Q): -3.032 0.007 ----- -0.440 0.319 -0.353 RESID 59 (Y): -0.396 -0.374 -1.536 0.487 0.065 0.035 RESID 60 (I): -2.975 -0.302 -0.300 0.164 0.673 -0.857 RESID 61 (M): -2.626 0.355 2.339 -0.683 -0.715 -0.314 RESID 62 (V): 2.616 0.073 1.075 0.856 -0.033 0.842 RESID 63 (K): -0.449 -0.200 -1.041 0.864 -1.038 -0.134 RESID 64 (Q): -0.107 -0.594 0.073 0.710 0.175 -0.348 RESID 65 (L): -3.377 -0.273 0.189 0.201 0.041 -0.048 RESID 66 (Y): -1.135 0.306 0.599 0.417 -1.163 -0.285 RESID 67 (D): 1.424 -0.428 0.024 1.094 -0.664 0.052 RESID 68 (Q): -0.485 -0.292 0.426 0.828 0.385 -0.123 RESID 69 (Q): -3.528 -0.091 -0.730 0.226 -0.437 -0.187 RESID 70 (E): 0.621 -0.022 -0.609 0.115 1.750 -0.446 RESID 71 (Q): 0.594 0.186 -2.427 1.700 -0.782 0.532 RESID 72 (H): -2.257 -0.367 1.571 1.011 1.475 -0.782 RESID 73 (M): -1.076 -0.193 0.485 -0.720 -3.604 0.108 RESID 74 (V): -2.196 -0.278 0.591 0.769 0.502 -0.205 RESID 75 (Y): 0.176 -0.324 -1.303 0.657 0.395 -0.740 RESID 76 (C): -2.238 0.236 -2.583 -3.078 1.177 -0.033 RESID 77 (G): 1.607 ----- -0.062 0.776 ----- -0.098 RESID 78 (G): 5.784 ----- -1.127 1.179 ----- 0.948 RESID 79 (D): -1.647 0.332 -1.048 -2.087 4.532 -0.098 RESID 80 (L): 1.178 0.003 1.226 0.648 0.448 -0.391 RESID 81 (L): -1.123 -0.107 -0.001 -0.393 1.625 1.067 RESID 82 (G): -0.129 ----- 0.361 0.744 ----- -1.004 RESID 83 (E): -0.192 -0.121 -0.022 -0.119 0.063 -0.843 RESID 84 (L): -1.582 -0.090 -0.387 0.164 0.524 -0.371 RESID 85 (L): 1.300 -0.429 -0.054 0.133 1.643 -0.101 RESID 86 (G): 0.473 ----- -0.251 1.181 ----- -0.047 RESID 87 (R): -6.838 0.031 -0.660 -0.723 2.085 -0.105 RESID 88 (Q): -5.624 -0.373 0.771 0.112 0.340 -0.061 RESID 89 (S): -0.331 0.393 0.043 0.421 0.769 0.095 RESID 90 (F): -2.641 -0.198 2.508 0.653 -0.198 0.711 RESID 91 (S): -1.384 0.365 ----- -0.623 0.019 0.467 RESID 92 (V): -3.078 0.019 ----- -1.032 -0.476 -0.163 RESID 93 (K): -0.761 -0.388 0.959 0.573 -0.756 0.491 RESID 94 (D): -4.489 0.058 ----- 0.073 0.394 -0.222 RESID 95 (P): ----- -0.484 ----- 0.810 1.591 ----- RESID 96 (S): 1.313 0.006 ----- 0.823 0.170 0.116 RESID 97 (P): ----- 0.004 ----- 0.769 0.131 ----- RESID 98 (L): -3.177 -0.201 ----- -0.992 -0.285 -0.382 RESID 99 (Y): -0.547 0.126 0.942 -1.025 -0.922 -1.088 RESID 100 (D): -0.331 0.014 -0.588 0.465 0.181 0.089 RESID 101 (M): 0.828 -0.081 2.084 0.450 -0.808 -0.579 RESID 102 (L): 1.112 -0.110 -0.746 1.100 0.113 0.255 RESID 103 (R): 1.432 -0.108 1.114 0.749 0.042 -0.146 RESID 104 (K): -0.968 -0.193 1.299 1.151 1.276 -0.318 RESID 105 (N): -2.595 -0.067 -2.766 0.309 1.447 -0.119 RESID 106 (L): -0.750 0.138 -3.104 -1.073 0.678 -0.771 RESID 107 (V): 5.403 0.108 0.968 -0.245 3.909 0.050 RESID 108 (T): 6.641 0.406 0.490 -0.608 1.891 0.688 RESID 109 (L): 3.272 -0.042 0.342 0.565 1.075 0.255 RESID 110 (A): -2.259 -0.329 0.761 1.159 -1.591 0.211 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 83 Average Difference: 0.960 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 94 Average Difference: 0.012 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 72 Average Difference: -0.089 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 87 Average Difference: -0.300 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 80 Average Difference: -0.552 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 83 Average Difference: 0.071 +/- 0.477 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.274 -0.605 RESID 24 (I): HA 4.147 4.147 3.953 0.194 RESID 24 (I): C 175.650 175.650 175.993 -0.343 RESID 24 (I): CA 61.342 61.342 62.648 -1.306 RESID 24 (I): CB 38.977 38.977 37.864 1.113 RESID 24 (I): H 8.122 8.122 8.611 -0.489 RESID 25 (N): N 121.886 121.886 123.760 -1.874 RESID 25 (N): HA 4.702 4.702 4.779 -0.077 RESID 25 (N): C 174.775 174.775 174.118 0.657 RESID 25 (N): CA 53.730 53.730 53.144 0.586 RESID 25 (N): CB 39.301 39.301 40.093 -0.792 RESID 25 (N): H 8.436 8.436 8.953 -0.517 RESID 26 (Q): N 118.706 118.706 119.523 -0.817 RESID 26 (Q): HA 4.582 4.582 4.577 0.005 RESID 26 (Q): C 175.291 175.291 174.084 1.207 RESID 26 (Q): CA 55.640 55.640 55.505 0.135 RESID 26 (Q): CB 32.218 32.218 31.422 0.796 RESID 26 (Q): H 8.208 8.208 7.893 0.315 RESID 27 (V): N 113.658 113.658 122.353 -8.695 RESID 27 (V): HA 4.876 4.876 4.471 0.405 RESID 27 (V): C 173.900 173.900 173.934 -0.034 RESID 27 (V): CA 59.116 59.116 61.849 -2.733 RESID 27 (V): CB 36.014 36.014 35.724 0.290 RESID 27 (V): H 9.401 9.401 7.986 1.415 RESID 28 (R): N 121.535 121.535 122.957 -1.422 RESID 28 (R): HA 5.457 5.457 4.797 0.660 RESID 28 (R): CA 52.571 52.571 53.228 -0.657 RESID 28 (R): CB 33.652 33.652 32.062 1.590 RESID 28 (R): H 8.904 8.904 8.462 0.442 RESID 29 (P): HA 5.009 5.009 4.929 0.080 RESID 29 (P): CA 61.940 61.940 62.224 -0.284 RESID 29 (P): CB 32.254 32.254 33.529 -1.274 RESID 30 (K): N 121.258 121.258 120.648 0.610 RESID 30 (K): HA 4.201 4.201 4.483 -0.282 RESID 30 (K): C 177.557 177.557 178.018 -0.461 RESID 30 (K): CA 57.385 57.385 55.098 2.287 RESID 30 (K): CB 33.850 33.850 34.448 -0.598 RESID 30 (K): H 8.477 8.477 8.647 -0.170 RESID 31 (L): N 121.577 121.577 127.185 -5.608 RESID 31 (L): HA 4.062 4.062 4.150 -0.088 RESID 31 (L): CA 60.196 60.196 59.041 1.155 RESID 31 (L): CB 39.775 39.775 40.140 -0.365 RESID 31 (L): H 8.599 8.599 8.916 -0.317 RESID 32 (P): HA 4.137 4.137 4.268 -0.131 RESID 32 (P): CA 66.485 66.485 65.147 1.338 RESID 32 (P): CB 31.586 31.586 31.127 0.459 RESID 33 (L): N 113.299 113.299 117.030 -3.731 RESID 33 (L): HA 3.975 3.975 4.407 -0.432 RESID 33 (L): C 177.726 177.726 178.257 -0.531 RESID 33 (L): CA 56.140 56.140 55.504 0.636 RESID 33 (L): CB 41.830 41.830 42.815 -0.985 RESID 33 (L): H 6.610 6.610 7.481 -0.871 RESID 34 (L): N 121.730 121.730 122.762 -1.032 RESID 34 (L): HA 3.396 3.396 3.869 -0.473 RESID 34 (L): C 177.467 177.467 178.230 -0.763 RESID 34 (L): CA 58.261 58.261 58.849 -0.588 RESID 34 (L): CB 41.836 41.836 41.810 0.026 RESID 34 (L): H 8.411 8.411 8.848 -0.437 RESID 35 (K): N 114.927 114.927 117.523 -2.596 RESID 35 (K): HA 3.804 3.804 3.918 -0.114 RESID 35 (K): C 180.207 180.207 179.052 1.155 RESID 35 (K): CA 60.140 60.140 58.883 1.257 RESID 35 (K): CB 32.569 32.569 31.621 0.948 RESID 35 (K): H 7.964 7.964 7.976 -0.012 RESID 36 (I): N 119.935 119.935 119.985 -0.050 RESID 36 (I): HA 3.303 3.303 3.519 -0.216 RESID 36 (I): C 176.418 176.418 178.074 -1.656 RESID 36 (I): CA 64.484 64.484 62.819 1.665 RESID 36 (I): CB 37.629 37.629 36.330 1.299 RESID 36 (I): H 6.739 6.739 7.183 -0.444 RESID 37 (L): N 116.682 116.682 120.909 -4.227 RESID 37 (L): HA 3.528 3.528 3.484 0.044 RESID 37 (L): C 180.263 180.263 179.121 1.142 RESID 37 (L): CA 58.225 58.225 58.351 -0.126 RESID 37 (L): CB 39.142 39.142 40.849 -1.707 RESID 37 (L): H 7.633 7.633 8.196 -0.563 RESID 38 (H): N 117.463 117.463 117.611 -0.148 RESID 38 (H): HA 4.682 4.682 4.140 0.542 RESID 38 (H): C 179.936 179.936 177.864 2.072 RESID 38 (H): CA 57.291 57.291 59.036 -1.745 RESID 38 (H): CB 30.732 30.732 29.873 0.859 RESID 38 (H): H 8.932 8.932 8.729 0.203 RESID 39 (A): N 124.102 124.102 121.821 2.281 RESID 39 (A): HA 4.251 4.251 4.130 0.121 RESID 39 (A): C 178.764 178.764 178.625 0.139 RESID 39 (A): CA 55.123 55.123 54.178 0.945 RESID 39 (A): CB 18.111 18.111 18.574 -0.463 RESID 39 (A): H 7.951 7.951 8.085 -0.134 RESID 40 (A): N 118.164 118.164 118.962 -0.798 RESID 40 (A): HA 4.421 4.421 4.320 0.101 RESID 40 (A): C 176.261 176.261 177.772 -1.511 RESID 40 (A): CA 52.136 52.136 52.916 -0.780 RESID 40 (A): CB 21.112 21.112 19.310 1.802 RESID 40 (A): H 7.647 7.647 8.085 -0.438 RESID 41 (G): N 103.894 103.894 104.153 -0.259 RESID 41 (G): C 174.412 174.412 174.178 0.234 RESID 41 (G): CA 44.854 44.854 44.670 0.184 RESID 41 (G): H 7.677 7.677 7.679 -0.002 RESID 42 (A): N 123.549 123.549 122.457 1.092 RESID 42 (A): HA 3.630 3.630 4.208 -0.578 RESID 42 (A): C 175.956 175.956 175.497 0.459 RESID 42 (A): CA 52.680 52.680 51.279 1.401 RESID 42 (A): CB 19.233 19.233 20.240 -1.007 RESID 42 (A): H 7.559 7.559 7.602 -0.043 RESID 43 (Q): N 117.516 117.516 116.581 0.935 RESID 43 (Q): HA 4.378 4.378 3.609 0.769 RESID 43 (Q): C 175.528 175.528 175.609 -0.081 RESID 43 (Q): CA 54.619 54.619 55.468 -0.849 RESID 43 (Q): CB 32.196 32.196 31.262 0.934 RESID 43 (Q): H 8.531 8.531 8.227 0.304 RESID 44 (G): N 108.084 108.084 110.626 -2.542 RESID 44 (G): C 174.073 174.073 173.773 0.300 RESID 44 (G): CA 44.623 44.623 45.568 -0.945 RESID 44 (G): H 8.535 8.535 8.643 -0.108 RESID 45 (E): N 114.485 114.485 114.385 0.100 RESID 45 (E): HA 4.610 4.610 2.705 1.905 RESID 45 (E): C 174.007 174.007 174.447 -0.440 RESID 45 (E): CA 56.850 56.850 56.617 0.233 RESID 45 (E): CB 33.035 33.035 27.826 5.209 RESID 45 (E): H 8.293 8.293 7.822 0.471 RESID 46 (M): N 115.370 115.370 116.794 -1.424 RESID 46 (M): HA 5.047 5.047 4.563 0.484 RESID 46 (M): C 174.637 174.637 173.873 0.764 RESID 46 (M): CA 54.239 54.239 54.075 0.164 RESID 46 (M): CB 35.727 35.727 33.135 2.592 RESID 46 (M): H 6.871 6.871 7.502 -0.631 RESID 47 (F): N 118.922 118.922 118.657 0.265 RESID 47 (F): HA 5.104 5.104 4.901 0.203 RESID 47 (F): C 175.742 175.742 175.313 0.429 RESID 47 (F): CA 57.365 57.365 54.673 2.692 RESID 47 (F): CB 46.882 46.882 38.463 8.419 RESID 47 (F): H 8.611 8.611 6.935 1.676 RESID 48 (T): N 110.603 110.603 113.496 -2.893 RESID 48 (T): HA 4.982 4.982 4.507 0.475 RESID 48 (T): C 176.666 176.666 175.657 1.009 RESID 48 (T): CA 61.021 61.021 60.179 0.841 RESID 48 (T): CB 71.136 71.136 71.011 0.125 RESID 48 (T): H 9.113 9.113 8.140 0.973 RESID 49 (V): N 121.595 121.595 121.939 -0.344 RESID 49 (V): HA 3.393 3.393 3.699 -0.306 RESID 49 (V): C 177.726 177.726 177.178 0.548 RESID 49 (V): CA 68.209 68.209 66.509 1.700 RESID 49 (V): CB 31.361 31.361 31.748 -0.387 RESID 49 (V): H 9.074 9.074 8.988 0.086 RESID 50 (K): N 118.504 118.504 117.109 1.395 RESID 50 (K): HA 3.959 3.959 3.987 -0.028 RESID 50 (K): C 180.060 180.060 178.519 1.541 RESID 50 (K): CA 59.920 59.920 59.425 0.494 RESID 50 (K): CB 32.807 32.807 31.364 1.442 RESID 50 (K): H 8.131 8.131 8.372 -0.241 RESID 51 (E): N 119.547 119.547 120.113 -0.566 RESID 51 (E): HA 4.038 4.038 4.264 -0.226 RESID 51 (E): C 178.583 178.583 178.850 -0.267 RESID 51 (E): CA 59.856 59.856 58.477 1.379 RESID 51 (E): CB 31.402 31.402 29.827 1.575 RESID 51 (E): H 7.882 7.882 7.836 0.046 RESID 52 (V): N 119.078 119.078 121.790 -2.712 RESID 52 (V): HA 3.254 3.254 3.629 -0.375 RESID 52 (V): C 177.546 177.546 178.497 -0.951 RESID 52 (V): CA 67.861 67.861 67.075 0.786 RESID 52 (V): CB 31.231 31.231 31.468 -0.237 RESID 52 (V): H 8.258 8.258 8.856 -0.598 RESID 53 (M): N 114.606 114.606 116.707 -2.101 RESID 53 (M): HA 4.231 4.231 4.181 0.050 RESID 53 (M): C 178.640 178.640 178.511 0.129 RESID 53 (M): CA 57.902 57.902 57.200 0.702 RESID 53 (M): CB 32.640 32.640 30.779 1.861 RESID 53 (M): H 8.201 8.201 8.628 -0.427 RESID 54 (H): N 118.707 118.707 120.898 -2.191 RESID 54 (H): HA 4.146 4.146 4.129 0.017 RESID 54 (H): C 178.531 178.531 177.542 0.989 RESID 54 (H): CA 60.012 60.012 60.432 -0.420 RESID 54 (H): CB 30.160 30.160 29.601 0.559 RESID 54 (H): H 8.122 8.122 7.658 0.464 RESID 55 (Y): N 116.875 116.875 118.061 -1.186 RESID 55 (Y): HA 3.868 3.868 4.086 -0.218 RESID 55 (Y): CA 63.737 63.737 61.661 2.076 RESID 55 (Y): CB 39.034 39.034 37.650 1.384 RESID 55 (Y): H 8.480 8.480 8.357 0.123 RESID 56 (L): N 120.976 120.976 120.180 0.796 RESID 56 (L): HA 3.831 3.831 3.900 -0.069 RESID 56 (L): CA 58.363 58.363 57.877 0.486 RESID 56 (L): CB 42.392 42.392 41.556 0.836 RESID 56 (L): H 8.452 8.452 8.355 0.097 RESID 57 (G): N 105.050 105.050 106.638 -1.588 RESID 57 (G): CA 47.146 47.146 47.082 0.064 RESID 57 (G): H 7.710 7.710 8.623 -0.913 RESID 58 (Q): N 119.017 119.017 122.234 -3.217 RESID 58 (Q): HA 3.827 3.827 3.857 -0.030 RESID 58 (Q): CA 58.678 58.678 58.986 -0.308 RESID 58 (Q): CB 28.875 28.875 28.517 0.358 RESID 58 (Q): H 7.649 7.649 7.794 -0.145 RESID 59 (Y): N 120.995 120.995 121.177 -0.182 RESID 59 (Y): HA 3.804 3.804 4.136 -0.332 RESID 59 (Y): C 176.215 176.215 177.653 -1.438 RESID 59 (Y): CA 62.565 62.565 62.056 0.509 RESID 59 (Y): CB 38.603 38.603 38.465 0.138 RESID 59 (Y): H 8.500 8.500 8.247 0.253 RESID 60 (I): N 116.781 116.781 119.767 -2.986 RESID 60 (I): HA 3.275 3.275 3.600 -0.325 RESID 60 (I): C 177.952 177.952 178.134 -0.182 RESID 60 (I): CA 65.670 65.670 65.903 -0.232 RESID 60 (I): CB 38.558 38.558 37.909 0.649 RESID 60 (I): H 7.612 7.612 8.604 -0.992 RESID 61 (M): N 115.626 115.626 118.033 -2.407 RESID 61 (M): HA 4.529 4.529 4.136 0.393 RESID 61 (M): C 180.579 180.579 178.852 1.727 RESID 61 (M): CA 57.662 57.662 57.435 0.227 RESID 61 (M): CB 31.449 31.449 31.283 0.166 RESID 61 (M): H 7.717 7.717 8.040 -0.323 RESID 62 (V): N 120.907 120.907 118.790 2.117 RESID 62 (V): HA 3.829 3.829 3.792 0.037 RESID 62 (V): C 178.786 178.786 178.014 0.772 RESID 62 (V): CA 66.001 66.001 65.488 0.513 RESID 62 (V): CB 31.983 31.983 31.654 0.329 RESID 62 (V): H 9.021 9.021 8.299 0.722 RESID 63 (K): N 116.704 116.704 118.078 -1.374 RESID 63 (K): HA 4.057 4.057 4.168 -0.111 RESID 63 (K): C 174.784 174.784 175.971 -1.187 RESID 63 (K): CA 56.083 56.083 55.514 0.569 RESID 63 (K): CB 31.332 31.332 32.456 -1.123 RESID 63 (K): H 7.824 7.824 7.984 -0.160 RESID 64 (Q): N 115.371 115.371 113.741 1.630 RESID 64 (Q): HA 3.621 3.621 4.223 -0.602 RESID 64 (Q): C 175.550 175.550 175.582 -0.032 RESID 64 (Q): CA 56.979 56.979 56.380 0.599 RESID 64 (Q): CB 26.248 26.248 25.894 0.354 RESID 64 (Q): H 7.653 7.653 8.133 -0.480 RESID 65 (L): N 115.332 115.332 120.672 -5.340 RESID 65 (L): HA 4.435 4.435 4.651 -0.216 RESID 65 (L): C 175.979 175.979 175.577 0.402 RESID 65 (L): CA 54.601 54.601 54.060 0.541 RESID 65 (L): CB 41.936 41.936 40.934 1.002 RESID 65 (L): H 8.059 8.059 8.203 -0.144 RESID 66 (Y): N 113.240 113.240 115.097 -1.857 RESID 66 (Y): HA 5.260 5.260 5.153 0.107 RESID 66 (Y): C 174.107 174.107 173.810 0.297 RESID 66 (Y): CA 54.674 54.674 54.980 -0.306 RESID 66 (Y): CB 39.759 39.759 40.962 -1.203 RESID 66 (Y): H 6.845 6.845 7.241 -0.396 RESID 67 (D): N 122.255 122.255 121.069 1.186 RESID 67 (D): HA 4.435 4.435 4.845 -0.410 RESID 67 (D): C 176.779 176.779 176.801 -0.022 RESID 67 (D): CA 53.786 53.786 53.018 0.768 RESID 67 (D): CB 43.359 43.359 43.808 -0.449 RESID 67 (D): H 8.341 8.341 8.183 0.158 RESID 68 (Q): N 123.090 123.090 124.038 -0.948 RESID 68 (Q): HA 3.881 3.881 4.105 -0.224 RESID 68 (Q): C 177.122 177.122 176.612 0.510 RESID 68 (Q): CA 58.889 58.889 57.793 1.096 RESID 68 (Q): CB 29.065 29.065 28.458 0.607 RESID 68 (Q): H 8.552 8.552 8.693 -0.141 RESID 69 (Q): N 115.295 115.295 119.140 -3.845 RESID 69 (Q): HA 4.339 4.339 4.418 -0.079 RESID 69 (Q): C 176.272 176.272 176.718 -0.446 RESID 69 (Q): CA 56.935 56.935 56.396 0.539 RESID 69 (Q): CB 29.916 29.916 30.382 -0.466 RESID 69 (Q): H 8.347 8.347 8.449 -0.102 RESID 70 (E): N 122.341 122.341 122.078 0.263 RESID 70 (E): HA 4.491 4.491 4.244 0.247 RESID 70 (E): C 175.832 175.832 176.207 -0.375 RESID 70 (E): CA 55.086 55.086 55.039 0.046 RESID 70 (E): CB 29.538 29.538 28.474 1.064 RESID 70 (E): H 8.237 8.237 8.659 -0.422 RESID 71 (Q): N 119.185 119.185 119.407 -0.222 RESID 71 (Q): HA 4.501 4.501 4.262 0.239 RESID 71 (Q): C 173.848 173.848 176.217 -2.369 RESID 71 (Q): CA 59.800 59.800 58.014 1.786 RESID 71 (Q): CB 28.182 28.182 28.928 -0.746 RESID 71 (Q): H 8.206 8.206 7.825 0.381 RESID 72 (H): N 109.549 109.549 111.762 -2.213 RESID 72 (H): HA 4.180 4.180 4.511 -0.331 RESID 72 (H): C 175.790 175.790 174.487 1.303 RESID 72 (H): CA 56.281 56.281 55.333 0.948 RESID 72 (H): CB 31.075 31.075 29.714 1.361 RESID 72 (H): H 7.383 7.383 7.808 -0.425 RESID 73 (M): N 119.174 119.174 120.799 -1.625 RESID 73 (M): HA 4.570 4.570 4.761 -0.191 RESID 73 (M): C 174.242 174.242 173.864 0.378 RESID 73 (M): CA 53.027 53.027 53.866 -0.839 RESID 73 (M): CB 31.709 31.709 34.460 -2.751 RESID 73 (M): H 7.655 7.655 7.517 0.138 RESID 74 (V): N 122.522 122.522 126.568 -4.046 RESID 74 (V): HA 3.923 3.923 4.145 -0.222 RESID 74 (V): C 174.851 174.851 174.466 0.385 RESID 74 (V): CA 61.394 61.394 61.459 -0.065 RESID 74 (V): CB 32.787 32.787 32.162 0.625 RESID 74 (V): H 8.443 8.443 8.718 -0.275 RESID 75 (Y): N 125.773 125.773 126.465 -0.692 RESID 75 (Y): HA 4.752 4.752 5.038 -0.286 RESID 75 (Y): C 174.923 174.923 175.831 -0.908 RESID 75 (Y): CA 57.812 57.812 56.908 0.904 RESID 75 (Y): CB 38.633 38.633 37.397 1.236 RESID 75 (Y): H 8.256 8.256 8.893 -0.637 RESID 76 (C): N 116.702 116.702 121.068 -4.366 RESID 76 (C): HA 4.747 4.747 4.090 0.657 RESID 76 (C): C 174.231 174.231 176.596 -2.365 RESID 76 (C): CA 56.103 56.103 62.414 -6.311 RESID 76 (C): CB 29.589 29.589 27.993 1.596 RESID 76 (C): H 8.266 8.266 8.580 -0.314 RESID 77 (G): N 111.675 111.675 108.434 3.241 RESID 77 (G): C 174.662 174.662 175.196 -0.534 RESID 77 (G): CA 47.149 47.149 46.658 0.491 RESID 77 (G): H 8.483 8.483 8.443 0.040 RESID 78 (G): N 113.022 113.022 110.433 2.589 RESID 78 (G): C 172.811 172.811 174.037 -1.226 RESID 78 (G): CA 45.752 45.752 44.613 1.139 RESID 78 (G): H 8.892 8.892 8.241 0.651 RESID 79 (D): N 119.457 119.457 122.043 -2.586 RESID 79 (D): HA 4.892 4.892 4.908 -0.016 RESID 79 (D): C 176.302 176.302 177.494 -1.192 RESID 79 (D): CA 53.047 53.047 54.791 -1.744 RESID 79 (D): CB 47.271 47.271 42.471 4.800 RESID 79 (D): H 7.795 7.795 7.993 -0.198 RESID 80 (L): N 128.421 128.421 122.978 5.443 RESID 80 (L): HA 4.064 4.064 4.106 -0.042 RESID 80 (L): C 179.059 179.059 178.942 0.117 RESID 80 (L): CA 58.523 58.523 58.414 0.109 RESID 80 (L): CB 42.647 42.647 41.388 1.259 RESID 80 (L): H 8.549 8.549 9.013 -0.464 RESID 81 (L): N 118.678 118.678 120.092 -1.414 RESID 81 (L): HA 3.867 3.867 4.063 -0.196 RESID 81 (L): C 178.542 178.542 178.937 -0.395 RESID 81 (L): CA 58.526 58.526 58.130 0.396 RESID 81 (L): CB 42.649 42.649 41.293 1.356 RESID 81 (L): H 9.974 9.974 8.347 1.627 RESID 82 (G): N 105.642 105.642 105.925 -0.283 RESID 82 (G): C 176.907 176.907 176.436 0.471 RESID 82 (G): CA 47.993 47.993 47.109 0.884 RESID 82 (G): H 7.543 7.543 7.940 -0.397 RESID 83 (E): N 121.762 121.762 122.326 -0.564 RESID 83 (E): HA 3.982 3.982 4.074 -0.092 RESID 83 (E): C 179.215 179.215 179.014 0.201 RESID 83 (E): CA 59.161 59.161 59.550 -0.390 RESID 83 (E): CB 29.471 29.471 29.553 -0.082 RESID 83 (E): H 7.537 7.537 8.169 -0.632 RESID 84 (L): N 118.478 118.478 117.662 0.816 RESID 84 (L): HA 4.024 4.024 4.203 -0.179 RESID 84 (L): C 178.842 178.842 178.909 -0.067 RESID 84 (L): CA 57.475 57.475 56.199 1.276 RESID 84 (L): CB 42.392 42.392 41.661 0.731 RESID 84 (L): H 7.717 7.717 8.257 -0.540 RESID 85 (L): N 115.268 115.268 114.218 1.050 RESID 85 (L): HA 3.777 3.777 4.200 -0.423 RESID 85 (L): C 177.773 177.773 177.841 -0.068 RESID 85 (L): CA 56.375 56.375 56.505 -0.130 RESID 85 (L): CB 43.893 43.893 42.596 1.297 RESID 85 (L): H 8.091 8.091 7.957 0.134 RESID 86 (G): N 107.339 107.339 106.654 0.685 RESID 86 (G): C 174.143 174.143 174.335 -0.192 RESID 86 (G): CA 46.315 46.315 44.910 1.405 RESID 86 (G): H 7.993 7.993 8.127 -0.134 RESID 87 (R): N 113.292 113.292 120.202 -6.910 RESID 87 (R): HA 4.654 4.654 4.629 0.025 RESID 87 (R): C 174.720 174.720 175.382 -0.662 RESID 87 (R): CA 54.160 54.160 55.013 -0.853 RESID 87 (R): CB 34.456 34.456 32.298 2.158 RESID 87 (R): H 7.407 7.407 7.571 -0.164 RESID 88 (Q): N 116.042 116.042 122.065 -6.023 RESID 88 (Q): HA 4.046 4.046 4.360 -0.314 RESID 88 (Q): C 175.946 175.946 174.920 1.026 RESID 88 (Q): CA 57.175 57.175 57.139 0.036 RESID 88 (Q): CB 29.790 29.790 29.582 0.208 RESID 88 (Q): H 8.660 8.660 8.766 -0.106 RESID 89 (S): N 110.533 110.533 110.251 0.282 RESID 89 (S): HA 5.431 5.431 5.043 0.388 RESID 89 (S): C 173.062 173.062 173.265 -0.203 RESID 89 (S): CA 57.019 57.019 56.074 0.945 RESID 89 (S): CB 66.577 66.577 65.975 0.603 RESID 89 (S): H 7.620 7.620 7.497 0.123 RESID 90 (F): N 115.219 115.219 118.007 -2.788 RESID 90 (F): HA 4.695 4.695 4.839 -0.144 RESID 90 (F): C 175.233 175.233 172.591 2.642 RESID 90 (F): CA 57.095 57.095 57.092 0.003 RESID 90 (F): CB 40.346 40.346 40.175 0.171 RESID 90 (F): H 8.557 8.557 7.915 0.642 RESID 91 (S): N 113.681 113.681 114.240 -0.559 RESID 91 (S): HA 5.391 5.391 5.261 0.130 RESID 91 (S): CA 54.564 54.564 55.063 -0.499 RESID 91 (S): CB 65.366 65.366 66.052 -0.686 RESID 91 (S): H 9.006 9.006 8.163 0.843 RESID 92 (V): N 121.388 121.388 120.433 0.955 RESID 92 (V): HA 3.943 3.943 3.993 -0.050 RESID 92 (V): CA 64.195 64.195 64.692 -0.497 RESID 92 (V): CB 31.231 31.231 31.409 -0.178 RESID 92 (V): H 8.983 8.983 8.802 0.181 RESID 93 (K): N 116.161 116.161 117.002 -0.841 RESID 93 (K): HA 3.983 3.983 4.455 -0.472 RESID 93 (K): C 177.088 177.088 176.546 0.542 RESID 93 (K): CA 57.181 57.181 56.124 1.057 RESID 93 (K): CB 32.124 32.124 32.463 -0.339 RESID 93 (K): H 8.078 8.078 7.748 0.330 RESID 94 (D): N 115.406 115.406 120.324 -4.918 RESID 94 (D): HA 4.949 4.949 5.027 -0.078 RESID 94 (D): CA 51.557 51.557 52.476 -0.919 RESID 94 (D): CB 41.445 41.445 42.737 -1.292 RESID 94 (D): H 7.385 7.385 7.644 -0.259 RESID 95 (P): HA 4.437 4.437 4.798 -0.361 RESID 95 (P): CA 63.889 63.889 63.574 0.315 RESID 95 (P): CB 32.760 32.760 31.937 0.823 RESID 96 (S): N 118.819 118.819 117.085 1.734 RESID 96 (S): HA 4.220 4.220 4.412 -0.192 RESID 96 (S): CA 64.406 64.406 63.688 0.718 RESID 96 (S): CB 61.862 61.862 60.901 0.961 RESID 96 (S): H 8.104 8.104 7.805 0.299 RESID 97 (P): HA 4.349 4.349 4.483 -0.134 RESID 97 (P): CA 65.911 65.911 64.801 1.110 RESID 97 (P): CB 31.495 31.495 31.591 -0.096 RESID 98 (L): N 118.063 118.063 120.890 -2.827 RESID 98 (L): HA 3.603 3.603 3.720 -0.117 RESID 98 (L): CA 57.101 57.101 57.367 -0.266 RESID 98 (L): CB 41.396 41.396 41.294 0.102 RESID 98 (L): H 7.087 7.087 7.016 0.071 RESID 99 (Y): N 118.063 118.063 117.829 0.234 RESID 99 (Y): HA 4.144 4.144 4.083 0.061 RESID 99 (Y): C 178.914 178.914 178.104 0.810 RESID 99 (Y): CA 61.268 61.268 62.124 -0.856 RESID 99 (Y): CB 36.968 36.968 37.838 -0.870 RESID 99 (Y): H 7.594 7.594 8.364 -0.770 RESID 100 (D): N 119.682 119.682 119.922 -0.240 RESID 100 (D): HA 4.326 4.326 4.393 -0.067 RESID 100 (D): C 177.737 177.737 178.183 -0.446 RESID 100 (D): CA 57.875 57.875 57.022 0.853 RESID 100 (D): CB 41.088 41.088 40.879 0.209 RESID 100 (D): H 8.315 8.315 7.778 0.537 RESID 101 (M): N 118.784 118.784 119.061 -0.277 RESID 101 (M): HA 3.969 3.969 4.157 -0.188 RESID 101 (M): C 180.080 180.080 177.760 2.320 RESID 101 (M): CA 59.420 59.420 58.270 1.150 RESID 101 (M): CB 31.642 31.642 32.068 -0.426 RESID 101 (M): H 7.245 7.245 7.880 -0.635 RESID 102 (L): N 121.572 121.572 120.704 0.868 RESID 102 (L): HA 3.701 3.701 3.791 -0.090 RESID 102 (L): C 178.566 178.566 179.073 -0.507 RESID 102 (L): CA 58.743 58.743 57.793 0.950 RESID 102 (L): CB 41.446 41.446 41.264 0.182 RESID 102 (L): H 8.471 8.471 8.156 0.315 RESID 103 (R): N 117.180 117.180 117.529 -0.349 RESID 103 (R): HA 3.970 3.970 3.991 -0.021 RESID 103 (R): C 178.818 178.818 178.233 0.585 RESID 103 (R): CA 59.503 59.503 59.227 0.276 RESID 103 (R): CB 30.216 30.216 30.185 0.031 RESID 103 (R): H 7.933 7.933 8.263 -0.330 RESID 104 (K): N 114.206 114.206 115.866 -1.660 RESID 104 (K): HA 4.216 4.216 4.386 -0.170 RESID 104 (K): C 177.556 177.556 176.531 1.025 RESID 104 (K): CA 57.753 57.753 57.412 0.341 RESID 104 (K): CB 34.100 34.100 33.270 0.830 RESID 104 (K): H 7.171 7.171 7.631 -0.460 RESID 105 (N): N 114.097 114.097 117.299 -3.202 RESID 105 (N): HA 4.731 4.731 4.952 -0.221 RESID 105 (N): C 172.822 172.822 174.168 -1.346 RESID 105 (N): CA 54.843 54.843 53.917 0.926 RESID 105 (N): CB 42.341 42.341 41.505 0.836 RESID 105 (N): H 7.661 7.661 7.970 -0.309 RESID 106 (L): N 118.656 118.656 119.051 -0.395 RESID 106 (L): HA 4.671 4.671 5.152 -0.481 RESID 106 (L): C 175.658 175.658 177.288 -1.630 RESID 106 (L): CA 54.158 54.158 53.239 0.919 RESID 106 (L): CB 43.610 43.610 45.947 -2.337 RESID 106 (L): H 7.440 7.440 8.307 -0.867 RESID 107 (V): N 122.765 122.765 119.261 3.504 RESID 107 (V): HA 4.214 4.214 4.177 0.037 RESID 107 (V): C 176.054 176.054 175.640 0.414 RESID 107 (V): CA 62.143 62.143 62.155 -0.012 RESID 107 (V): CB 33.556 33.556 29.574 3.982 RESID 107 (V): H 8.158 8.158 8.374 -0.216 RESID 108 (T): N 120.921 120.921 114.741 6.180 RESID 108 (T): HA 4.332 4.332 3.919 0.413 RESID 108 (T): C 174.216 174.216 173.663 0.553 RESID 108 (T): CA 62.726 62.726 63.514 -0.788 RESID 108 (T): CB 69.777 69.777 67.317 2.460 RESID 108 (T): H 8.524 8.524 8.126 0.398 RESID 109 (L): N 125.518 125.518 122.325 3.193 RESID 109 (L): HA 4.355 4.355 4.381 -0.026 RESID 109 (L): C 176.523 176.523 175.513 1.010 RESID 109 (L): CA 55.047 55.047 54.658 0.389 RESID 109 (L): CB 42.590 42.590 42.615 -0.025 RESID 109 (L): H 8.312 8.312 8.095 0.217 RESID 110 (A): N 125.099 125.099 125.109 -0.010 RESID 110 (A): HA 4.366 4.366 4.806 -0.440 RESID 110 (A): C 176.847 176.847 175.704 1.143 RESID 110 (A): CA 52.628 52.628 51.646 0.982 RESID 110 (A): CB 19.706 19.706 21.051 -1.345 RESID 110 (A): H 8.257 8.257 8.142 0.115 N HA C CA CB H RESID 25 (N): -1.874 -0.077 0.657 0.586 -0.792 -0.517 RESID 26 (Q): -0.817 0.005 1.207 0.135 0.796 0.315 RESID 27 (V): -8.695 0.405 -0.034 -2.733 0.290 1.415 RESID 28 (R): -1.422 0.660 ----- -0.657 1.590 0.442 RESID 29 (P): ----- 0.080 ----- -0.284 -1.274 ----- RESID 30 (K): 0.610 -0.282 -0.461 2.287 -0.598 -0.170 RESID 31 (L): -5.608 -0.088 ----- 1.155 -0.365 -0.317 RESID 32 (P): ----- -0.131 ----- 1.338 0.459 ----- RESID 33 (L): -3.731 -0.432 -0.531 0.636 -0.985 -0.871 RESID 34 (L): -1.032 -0.473 -0.763 -0.588 0.026 -0.437 RESID 35 (K): -2.596 -0.114 1.155 1.257 0.948 -0.012 RESID 36 (I): -0.050 -0.216 -1.656 1.665 1.299 -0.444 RESID 37 (L): -4.227 0.044 1.142 -0.126 -1.707 -0.563 RESID 38 (H): -0.148 0.542 2.072 -1.745 0.859 0.203 RESID 39 (A): 2.281 0.121 0.139 0.945 -0.463 -0.134 RESID 40 (A): -0.798 0.101 -1.511 -0.780 1.802 -0.438 RESID 41 (G): -0.259 ----- 0.234 0.184 ----- -0.002 RESID 42 (A): 1.092 -0.578 0.459 1.401 -1.007 -0.043 RESID 43 (Q): 0.935 0.769 -0.081 -0.849 0.934 0.304 RESID 44 (G): -2.542 ----- 0.300 -0.945 ----- -0.108 RESID 45 (E): 0.100 1.905 -0.440 0.233 5.209 0.471 RESID 46 (M): -1.424 0.484 0.764 0.164 2.592 -0.631 RESID 47 (F): 0.265 0.203 0.429 2.692 8.419 1.676 RESID 48 (T): -2.893 0.475 1.009 0.841 0.125 0.973 RESID 49 (V): -0.344 -0.306 0.548 1.700 -0.387 0.086 RESID 50 (K): 1.395 -0.028 1.541 0.494 1.442 -0.241 RESID 51 (E): -0.566 -0.226 -0.267 1.379 1.575 0.046 RESID 52 (V): -2.712 -0.375 -0.951 0.786 -0.237 -0.598 RESID 53 (M): -2.101 0.050 0.129 0.702 1.861 -0.427 RESID 54 (H): -2.191 0.017 0.989 -0.420 0.559 0.464 RESID 55 (Y): -1.186 -0.218 ----- 2.076 1.384 0.123 RESID 56 (L): 0.796 -0.069 ----- 0.486 0.836 0.097 RESID 57 (G): -1.588 ----- ----- 0.064 ----- -0.913 RESID 58 (Q): -3.217 -0.030 ----- -0.308 0.358 -0.145 RESID 59 (Y): -0.182 -0.332 -1.438 0.509 0.138 0.253 RESID 60 (I): -2.986 -0.325 -0.182 -0.232 0.649 -0.992 RESID 61 (M): -2.407 0.393 1.727 0.227 0.166 -0.323 RESID 62 (V): 2.117 0.037 0.772 0.513 0.329 0.722 RESID 63 (K): -1.374 -0.111 -1.187 0.569 -1.123 -0.160 RESID 64 (Q): 1.630 -0.602 -0.032 0.599 0.354 -0.480 RESID 65 (L): -5.340 -0.216 0.402 0.541 1.002 -0.144 RESID 66 (Y): -1.857 0.107 0.297 -0.306 -1.203 -0.396 RESID 67 (D): 1.186 -0.410 -0.022 0.768 -0.449 0.158 RESID 68 (Q): -0.948 -0.224 0.510 1.096 0.607 -0.141 RESID 69 (Q): -3.845 -0.079 -0.446 0.539 -0.466 -0.102 RESID 70 (E): 0.263 0.247 -0.375 0.046 1.064 -0.422 RESID 71 (Q): -0.222 0.239 -2.369 1.786 -0.746 0.381 RESID 72 (H): -2.213 -0.331 1.303 0.948 1.361 -0.425 RESID 73 (M): -1.625 -0.191 0.378 -0.839 -2.751 0.138 RESID 74 (V): -4.046 -0.222 0.385 -0.065 0.625 -0.275 RESID 75 (Y): -0.692 -0.286 -0.908 0.904 1.236 -0.637 RESID 76 (C): -4.366 0.657 -2.365 -6.311 1.596 -0.314 RESID 77 (G): 3.241 ----- -0.534 0.491 ----- 0.040 RESID 78 (G): 2.589 ----- -1.226 1.139 ----- 0.651 RESID 79 (D): -2.586 -0.016 -1.192 -1.744 4.800 -0.198 RESID 80 (L): 5.443 -0.042 0.117 0.109 1.259 -0.464 RESID 81 (L): -1.414 -0.196 -0.395 0.396 1.356 1.627 RESID 82 (G): -0.283 ----- 0.471 0.884 ----- -0.397 RESID 83 (E): -0.564 -0.092 0.201 -0.390 -0.082 -0.632 RESID 84 (L): 0.816 -0.179 -0.067 1.276 0.731 -0.540 RESID 85 (L): 1.050 -0.423 -0.068 -0.130 1.297 0.134 RESID 86 (G): 0.685 ----- -0.192 1.405 ----- -0.134 RESID 87 (R): -6.910 0.025 -0.662 -0.853 2.158 -0.164 RESID 88 (Q): -6.023 -0.314 1.026 0.036 0.208 -0.106 RESID 89 (S): 0.282 0.388 -0.203 0.945 0.603 0.123 RESID 90 (F): -2.788 -0.144 2.642 0.003 0.171 0.642 RESID 91 (S): -0.559 0.130 ----- -0.499 -0.686 0.843 RESID 92 (V): 0.955 -0.050 ----- -0.497 -0.178 0.181 RESID 93 (K): -0.841 -0.472 0.542 1.057 -0.339 0.330 RESID 94 (D): -4.918 -0.078 ----- -0.919 -1.292 -0.259 RESID 95 (P): ----- -0.361 ----- 0.315 0.823 ----- RESID 96 (S): 1.734 -0.192 ----- 0.718 0.961 0.299 RESID 97 (P): ----- -0.134 ----- 1.110 -0.096 ----- RESID 98 (L): -2.827 -0.117 ----- -0.266 0.102 0.071 RESID 99 (Y): 0.234 0.061 0.810 -0.856 -0.870 -0.770 RESID 100 (D): -0.240 -0.067 -0.446 0.853 0.209 0.537 RESID 101 (M): -0.277 -0.188 2.320 1.150 -0.426 -0.635 RESID 102 (L): 0.868 -0.090 -0.507 0.950 0.182 0.315 RESID 103 (R): -0.349 -0.021 0.585 0.276 0.031 -0.330 RESID 104 (K): -1.660 -0.170 1.025 0.341 0.830 -0.460 RESID 105 (N): -3.202 -0.221 -1.346 0.926 0.836 -0.309 RESID 106 (L): -0.395 -0.481 -1.630 0.919 -2.337 -0.867 RESID 107 (V): 3.504 0.037 0.414 -0.012 3.982 -0.216 RESID 108 (T): 6.180 0.413 0.553 -0.788 2.460 0.398 RESID 109 (L): 3.193 -0.026 1.010 0.389 -0.025 0.217 RESID 110 (A): -0.010 -0.440 1.143 0.982 -1.345 0.115 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 83 Average Difference: 0.929 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 94 Average Difference: 0.026 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 72 Average Difference: -0.091 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 87 Average Difference: -0.270 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.681 ppm Count: 80 Average Difference: -0.555 +/- 1.597 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 83 Average Difference: 0.048 +/- 0.523 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 120.901 -0.232 RESID 24 (I): HA 4.147 4.147 4.295 -0.148 RESID 24 (I): C 175.650 175.650 176.213 -0.563 RESID 24 (I): CA 61.342 61.342 60.300 1.042 RESID 24 (I): CB 38.977 38.977 38.242 0.736 RESID 24 (I): H 8.122 8.122 8.079 0.043 RESID 25 (N): N 121.886 121.886 123.760 -1.874 RESID 25 (N): HA 4.702 4.702 4.818 -0.116 RESID 25 (N): C 174.775 174.775 174.376 0.399 RESID 25 (N): CA 53.730 53.730 52.734 0.996 RESID 25 (N): CB 39.301 39.301 39.302 -0.001 RESID 25 (N): H 8.436 8.436 8.742 -0.306 RESID 26 (Q): N 118.706 118.706 119.509 -0.803 RESID 26 (Q): HA 4.582 4.582 4.393 0.189 RESID 26 (Q): C 175.291 175.291 174.318 0.973 RESID 26 (Q): CA 55.640 55.640 55.958 -0.318 RESID 26 (Q): CB 32.218 32.218 28.995 3.223 RESID 26 (Q): H 8.208 8.208 8.263 -0.055 RESID 27 (V): N 113.658 113.658 120.017 -6.359 RESID 27 (V): HA 4.876 4.876 4.412 0.464 RESID 27 (V): C 173.900 173.900 173.879 0.021 RESID 27 (V): CA 59.116 59.116 61.250 -2.134 RESID 27 (V): CB 36.014 36.014 34.109 1.905 RESID 27 (V): H 9.401 9.401 8.365 1.036 RESID 28 (R): N 121.535 121.535 126.532 -4.997 RESID 28 (R): HA 5.457 5.457 4.798 0.659 RESID 28 (R): CA 52.571 52.571 53.445 -0.874 RESID 28 (R): CB 33.652 33.652 32.640 1.012 RESID 28 (R): H 8.904 8.904 8.575 0.329 RESID 29 (P): HA 5.009 5.009 4.712 0.297 RESID 29 (P): CA 61.940 61.940 61.245 0.695 RESID 29 (P): CB 32.254 32.254 33.222 -0.968 RESID 30 (K): N 121.258 121.258 119.177 2.081 RESID 30 (K): HA 4.201 4.201 4.406 -0.205 RESID 30 (K): C 177.557 177.557 177.240 0.317 RESID 30 (K): CA 57.385 57.385 55.434 1.951 RESID 30 (K): CB 33.850 33.850 34.122 -0.272 RESID 30 (K): H 8.477 8.477 7.903 0.574 RESID 31 (L): N 121.577 121.577 127.107 -5.530 RESID 31 (L): HA 4.062 4.062 4.182 -0.120 RESID 31 (L): CA 60.196 60.196 58.953 1.243 RESID 31 (L): CB 39.775 39.775 39.819 -0.044 RESID 31 (L): H 8.599 8.599 8.882 -0.283 RESID 32 (P): HA 4.137 4.137 4.195 -0.058 RESID 32 (P): CA 66.485 66.485 65.447 1.038 RESID 32 (P): CB 31.586 31.586 31.041 0.545 RESID 33 (L): N 113.299 113.299 118.248 -4.949 RESID 33 (L): HA 3.975 3.975 4.372 -0.397 RESID 33 (L): C 177.726 177.726 178.266 -0.540 RESID 33 (L): CA 56.140 56.140 55.759 0.381 RESID 33 (L): CB 41.830 41.830 42.345 -0.515 RESID 33 (L): H 6.610 6.610 7.653 -1.043 RESID 34 (L): N 121.730 121.730 122.640 -0.910 RESID 34 (L): HA 3.396 3.396 3.812 -0.416 RESID 34 (L): C 177.467 177.467 178.321 -0.854 RESID 34 (L): CA 58.261 58.261 58.701 -0.440 RESID 34 (L): CB 41.836 41.836 41.750 0.086 RESID 34 (L): H 8.411 8.411 8.810 -0.399 RESID 35 (K): N 114.927 114.927 117.349 -2.422 RESID 35 (K): HA 3.804 3.804 3.917 -0.113 RESID 35 (K): C 180.207 180.207 179.034 1.173 RESID 35 (K): CA 60.140 60.140 58.669 1.471 RESID 35 (K): CB 32.569 32.569 31.655 0.914 RESID 35 (K): H 7.964 7.964 8.131 -0.167 RESID 36 (I): N 119.935 119.935 120.042 -0.107 RESID 36 (I): HA 3.303 3.303 3.555 -0.252 RESID 36 (I): C 176.418 176.418 177.901 -1.483 RESID 36 (I): CA 64.484 64.484 62.671 1.813 RESID 36 (I): CB 37.629 37.629 36.388 1.241 RESID 36 (I): H 6.739 6.739 7.217 -0.478 RESID 37 (L): N 116.682 116.682 120.916 -4.234 RESID 37 (L): HA 3.528 3.528 3.390 0.138 RESID 37 (L): C 180.263 180.263 178.974 1.289 RESID 37 (L): CA 58.225 58.225 58.276 -0.051 RESID 37 (L): CB 39.142 39.142 40.738 -1.596 RESID 37 (L): H 7.633 7.633 7.892 -0.259 RESID 38 (H): N 117.463 117.463 117.760 -0.297 RESID 38 (H): HA 4.682 4.682 4.108 0.574 RESID 38 (H): C 179.936 179.936 177.836 2.100 RESID 38 (H): CA 57.291 57.291 58.984 -1.694 RESID 38 (H): CB 30.732 30.732 29.852 0.880 RESID 38 (H): H 8.932 8.932 8.562 0.370 RESID 39 (A): N 124.102 124.102 121.599 2.503 RESID 39 (A): HA 4.251 4.251 4.120 0.131 RESID 39 (A): C 178.764 178.764 178.676 0.088 RESID 39 (A): CA 55.123 55.123 54.244 0.879 RESID 39 (A): CB 18.111 18.111 18.592 -0.481 RESID 39 (A): H 7.951 7.951 8.062 -0.111 RESID 40 (A): N 118.164 118.164 118.769 -0.605 RESID 40 (A): HA 4.421 4.421 4.325 0.096 RESID 40 (A): C 176.261 176.261 177.739 -1.478 RESID 40 (A): CA 52.136 52.136 53.069 -0.933 RESID 40 (A): CB 21.112 21.112 19.397 1.715 RESID 40 (A): H 7.647 7.647 8.048 -0.401 RESID 41 (G): N 103.894 103.894 103.958 -0.064 RESID 41 (G): C 174.412 174.412 174.077 0.335 RESID 41 (G): CA 44.854 44.854 44.754 0.100 RESID 41 (G): H 7.677 7.677 7.678 -0.001 RESID 42 (A): N 123.549 123.549 123.511 0.038 RESID 42 (A): HA 3.630 3.630 4.379 -0.749 RESID 42 (A): C 175.956 175.956 175.288 0.668 RESID 42 (A): CA 52.680 52.680 51.759 0.921 RESID 42 (A): CB 19.233 19.233 20.097 -0.864 RESID 42 (A): H 7.559 7.559 7.476 0.083 RESID 43 (Q): N 117.516 117.516 116.003 1.513 RESID 43 (Q): HA 4.378 4.378 3.821 0.557 RESID 43 (Q): C 175.528 175.528 175.478 0.050 RESID 43 (Q): CA 54.619 54.619 54.888 -0.269 RESID 43 (Q): CB 32.196 32.196 30.480 1.716 RESID 43 (Q): H 8.531 8.531 8.406 0.125 RESID 44 (G): N 108.084 108.084 109.461 -1.377 RESID 44 (G): C 174.073 174.073 174.495 -0.422 RESID 44 (G): CA 44.623 44.623 45.023 -0.400 RESID 44 (G): H 8.535 8.535 8.495 0.040 RESID 45 (E): N 114.485 114.485 118.038 -3.553 RESID 45 (E): HA 4.610 4.610 4.177 0.433 RESID 45 (E): C 174.007 174.007 174.926 -0.919 RESID 45 (E): CA 56.850 56.850 55.967 0.883 RESID 45 (E): CB 33.035 33.035 30.248 2.787 RESID 45 (E): H 8.293 8.293 8.529 -0.236 RESID 46 (M): N 115.370 115.370 119.619 -4.249 RESID 46 (M): HA 5.047 5.047 4.333 0.714 RESID 46 (M): C 174.637 174.637 174.389 0.248 RESID 46 (M): CA 54.239 54.239 54.030 0.209 RESID 46 (M): CB 35.727 35.727 31.706 4.021 RESID 46 (M): H 6.871 6.871 7.264 -0.393 RESID 47 (F): N 118.922 118.922 122.110 -3.188 RESID 47 (F): HA 5.104 5.104 4.967 0.137 RESID 47 (F): C 175.742 175.742 174.474 1.268 RESID 47 (F): CA 57.365 57.365 55.481 1.884 RESID 47 (F): CB 46.882 46.882 40.407 6.475 RESID 47 (F): H 8.611 8.611 7.582 1.029 RESID 48 (T): N 110.603 110.603 112.389 -1.786 RESID 48 (T): HA 4.982 4.982 4.403 0.579 RESID 48 (T): C 176.666 176.666 175.995 0.671 RESID 48 (T): CA 61.021 61.021 60.219 0.802 RESID 48 (T): CB 71.136 71.136 70.349 0.787 RESID 48 (T): H 9.113 9.113 8.046 1.067 RESID 49 (V): N 121.595 121.595 121.972 -0.377 RESID 49 (V): HA 3.393 3.393 3.691 -0.298 RESID 49 (V): C 177.726 177.726 177.348 0.378 RESID 49 (V): CA 68.209 68.209 66.704 1.505 RESID 49 (V): CB 31.361 31.361 32.026 -0.665 RESID 49 (V): H 9.074 9.074 9.044 0.030 RESID 50 (K): N 118.504 118.504 117.781 0.723 RESID 50 (K): HA 3.959 3.959 3.967 -0.008 RESID 50 (K): C 180.060 180.060 178.958 1.102 RESID 50 (K): CA 59.920 59.920 59.882 0.038 RESID 50 (K): CB 32.807 32.807 31.797 1.010 RESID 50 (K): H 8.131 8.131 8.468 -0.337 RESID 51 (E): N 119.547 119.547 119.380 0.167 RESID 51 (E): HA 4.038 4.038 4.186 -0.148 RESID 51 (E): C 178.583 178.583 178.748 -0.165 RESID 51 (E): CA 59.856 59.856 58.517 1.339 RESID 51 (E): CB 31.402 31.402 29.810 1.592 RESID 51 (E): H 7.882 7.882 7.869 0.013 RESID 52 (V): N 119.078 119.078 121.504 -2.426 RESID 52 (V): HA 3.254 3.254 3.618 -0.364 RESID 52 (V): C 177.546 177.546 178.487 -0.941 RESID 52 (V): CA 67.861 67.861 66.945 0.916 RESID 52 (V): CB 31.231 31.231 31.798 -0.567 RESID 52 (V): H 8.258 8.258 8.744 -0.486 RESID 53 (M): N 114.606 114.606 115.916 -1.310 RESID 53 (M): HA 4.231 4.231 4.221 0.010 RESID 53 (M): C 178.640 178.640 178.548 0.092 RESID 53 (M): CA 57.902 57.902 56.576 1.326 RESID 53 (M): CB 32.640 32.640 30.615 2.025 RESID 53 (M): H 8.201 8.201 8.358 -0.157 RESID 54 (H): N 118.707 118.707 121.083 -2.376 RESID 54 (H): HA 4.146 4.146 4.173 -0.027 RESID 54 (H): C 178.531 178.531 177.533 0.998 RESID 54 (H): CA 60.012 60.012 60.284 -0.272 RESID 54 (H): CB 30.160 30.160 29.588 0.572 RESID 54 (H): H 8.122 8.122 7.731 0.391 RESID 55 (Y): N 116.875 116.875 118.393 -1.518 RESID 55 (Y): HA 3.868 3.868 4.079 -0.211 RESID 55 (Y): CA 63.737 63.737 61.575 2.162 RESID 55 (Y): CB 39.034 39.034 37.600 1.434 RESID 55 (Y): H 8.480 8.480 8.524 -0.044 RESID 56 (L): N 120.976 120.976 120.294 0.682 RESID 56 (L): HA 3.831 3.831 4.045 -0.214 RESID 56 (L): CA 58.363 58.363 58.270 0.093 RESID 56 (L): CB 42.392 42.392 41.473 0.919 RESID 56 (L): H 8.452 8.452 8.448 0.004 RESID 57 (G): N 105.050 105.050 106.887 -1.837 RESID 57 (G): CA 47.146 47.146 47.214 -0.068 RESID 57 (G): H 7.710 7.710 8.569 -0.859 RESID 58 (Q): N 119.017 119.017 122.334 -3.317 RESID 58 (Q): HA 3.827 3.827 3.886 -0.059 RESID 58 (Q): CA 58.678 58.678 59.025 -0.347 RESID 58 (Q): CB 28.875 28.875 28.535 0.340 RESID 58 (Q): H 7.649 7.649 8.039 -0.390 RESID 59 (Y): N 120.995 120.995 121.285 -0.290 RESID 59 (Y): HA 3.804 3.804 4.157 -0.353 RESID 59 (Y): C 176.215 176.215 177.669 -1.454 RESID 59 (Y): CA 62.565 62.565 61.991 0.574 RESID 59 (Y): CB 38.603 38.603 38.457 0.146 RESID 59 (Y): H 8.500 8.500 8.386 0.114 RESID 60 (I): N 116.781 116.781 119.954 -3.173 RESID 60 (I): HA 3.275 3.275 3.609 -0.334 RESID 60 (I): C 177.952 177.952 178.424 -0.472 RESID 60 (I): CA 65.670 65.670 65.662 0.008 RESID 60 (I): CB 38.558 38.558 37.990 0.568 RESID 60 (I): H 7.612 7.612 8.623 -1.011 RESID 61 (M): N 115.626 115.626 117.618 -1.992 RESID 61 (M): HA 4.529 4.529 4.252 0.277 RESID 61 (M): C 180.579 180.579 178.466 2.113 RESID 61 (M): CA 57.662 57.662 57.674 -0.012 RESID 61 (M): CB 31.449 31.449 31.799 -0.350 RESID 61 (M): H 7.717 7.717 8.108 -0.391 RESID 62 (V): N 120.907 120.907 118.132 2.775 RESID 62 (V): HA 3.829 3.829 3.721 0.108 RESID 62 (V): C 178.786 178.786 177.866 0.920 RESID 62 (V): CA 66.001 66.001 64.936 1.065 RESID 62 (V): CB 31.983 31.983 32.054 -0.071 RESID 62 (V): H 9.021 9.021 8.351 0.670 RESID 63 (K): N 116.704 116.704 117.033 -0.329 RESID 63 (K): HA 4.057 4.057 4.257 -0.200 RESID 63 (K): C 174.784 174.784 175.756 -0.972 RESID 63 (K): CA 56.083 56.083 55.147 0.937 RESID 63 (K): CB 31.332 31.332 32.388 -1.056 RESID 63 (K): H 7.824 7.824 7.950 -0.126 RESID 64 (Q): N 115.371 115.371 115.266 0.105 RESID 64 (Q): HA 3.621 3.621 4.177 -0.556 RESID 64 (Q): C 175.550 175.550 175.750 -0.200 RESID 64 (Q): CA 56.979 56.979 56.249 0.730 RESID 64 (Q): CB 26.248 26.248 25.779 0.469 RESID 64 (Q): H 7.653 7.653 8.117 -0.464 RESID 65 (L): N 115.332 115.332 119.720 -4.388 RESID 65 (L): HA 4.435 4.435 4.480 -0.045 RESID 65 (L): C 175.979 175.979 175.684 0.295 RESID 65 (L): CA 54.601 54.601 54.523 0.078 RESID 65 (L): CB 41.936 41.936 41.553 0.383 RESID 65 (L): H 8.059 8.059 8.071 -0.012 RESID 66 (Y): N 113.240 113.240 114.492 -1.252 RESID 66 (Y): HA 5.260 5.260 5.155 0.105 RESID 66 (Y): C 174.107 174.107 174.067 0.040 RESID 66 (Y): CA 54.674 54.674 54.492 0.182 RESID 66 (Y): CB 39.759 39.759 41.293 -1.534 RESID 66 (Y): H 6.845 6.845 6.933 -0.088 RESID 67 (D): N 122.255 122.255 121.081 1.174 RESID 67 (D): HA 4.435 4.435 4.890 -0.455 RESID 67 (D): C 176.779 176.779 176.982 -0.203 RESID 67 (D): CA 53.786 53.786 53.072 0.714 RESID 67 (D): CB 43.359 43.359 43.888 -0.529 RESID 67 (D): H 8.341 8.341 8.278 0.063 RESID 68 (Q): N 123.090 123.090 124.705 -1.615 RESID 68 (Q): HA 3.881 3.881 4.249 -0.368 RESID 68 (Q): C 177.122 177.122 176.495 0.627 RESID 68 (Q): CA 58.889 58.889 57.825 1.064 RESID 68 (Q): CB 29.065 29.065 28.547 0.518 RESID 68 (Q): H 8.552 8.552 8.821 -0.269 RESID 69 (Q): N 115.295 115.295 119.207 -3.912 RESID 69 (Q): HA 4.339 4.339 4.473 -0.134 RESID 69 (Q): C 176.272 176.272 176.819 -0.547 RESID 69 (Q): CA 56.935 56.935 56.892 0.043 RESID 69 (Q): CB 29.916 29.916 30.595 -0.679 RESID 69 (Q): H 8.347 8.347 8.518 -0.171 RESID 70 (E): N 122.341 122.341 122.620 -0.279 RESID 70 (E): HA 4.491 4.491 4.624 -0.133 RESID 70 (E): C 175.832 175.832 176.331 -0.499 RESID 70 (E): CA 55.086 55.086 55.113 -0.027 RESID 70 (E): CB 29.538 29.538 28.447 1.091 RESID 70 (E): H 8.237 8.237 8.675 -0.438 RESID 71 (Q): N 119.185 119.185 119.058 0.127 RESID 71 (Q): HA 4.501 4.501 4.250 0.251 RESID 71 (Q): C 173.848 173.848 176.239 -2.391 RESID 71 (Q): CA 59.800 59.800 57.986 1.814 RESID 71 (Q): CB 28.182 28.182 28.909 -0.727 RESID 71 (Q): H 8.206 8.206 7.824 0.382 RESID 72 (H): N 109.549 109.549 112.243 -2.694 RESID 72 (H): HA 4.180 4.180 4.540 -0.360 RESID 72 (H): C 175.790 175.790 174.438 1.352 RESID 72 (H): CA 56.281 56.281 55.226 1.055 RESID 72 (H): CB 31.075 31.075 29.769 1.306 RESID 72 (H): H 7.383 7.383 8.136 -0.753 RESID 73 (M): N 119.174 119.174 120.491 -1.317 RESID 73 (M): HA 4.570 4.570 4.656 -0.086 RESID 73 (M): C 174.242 174.242 174.026 0.216 RESID 73 (M): CA 53.027 53.027 53.982 -0.955 RESID 73 (M): CB 31.709 31.709 34.276 -2.567 RESID 73 (M): H 7.655 7.655 7.325 0.330 RESID 74 (V): N 122.522 122.522 125.327 -2.805 RESID 74 (V): HA 3.923 3.923 4.200 -0.278 RESID 74 (V): C 174.851 174.851 174.484 0.367 RESID 74 (V): CA 61.394 61.394 61.095 0.299 RESID 74 (V): CB 32.787 32.787 32.415 0.372 RESID 74 (V): H 8.443 8.443 8.646 -0.203 RESID 75 (Y): N 125.773 125.773 125.769 0.004 RESID 75 (Y): HA 4.752 4.752 5.151 -0.399 RESID 75 (Y): C 174.923 174.923 175.761 -0.838 RESID 75 (Y): CA 57.812 57.812 56.571 1.241 RESID 75 (Y): CB 38.633 38.633 37.831 0.802 RESID 75 (Y): H 8.256 8.256 8.929 -0.673 RESID 76 (C): N 116.702 116.702 118.184 -1.482 RESID 76 (C): HA 4.747 4.747 4.638 0.109 RESID 76 (C): C 174.231 174.231 176.540 -2.309 RESID 76 (C): CA 56.103 56.103 57.624 -1.521 RESID 76 (C): CB 29.589 29.589 27.195 2.394 RESID 76 (C): H 8.266 8.266 8.011 0.255 RESID 77 (G): N 111.675 111.675 110.411 1.264 RESID 77 (G): C 174.662 174.662 175.217 -0.555 RESID 77 (G): CA 47.149 47.149 46.298 0.851 RESID 77 (G): H 8.483 8.483 8.117 0.366 RESID 78 (G): N 113.022 113.022 107.814 5.208 RESID 78 (G): C 172.811 172.811 173.568 -0.757 RESID 78 (G): CA 45.752 45.752 44.526 1.226 RESID 78 (G): H 8.892 8.892 8.377 0.515 RESID 79 (D): N 119.457 119.457 119.622 -0.165 RESID 79 (D): HA 4.892 4.892 4.912 -0.020 RESID 79 (D): C 176.302 176.302 176.921 -0.619 RESID 79 (D): CA 53.047 53.047 52.876 0.171 RESID 79 (D): CB 47.271 47.271 44.119 3.152 RESID 79 (D): H 7.795 7.795 7.763 0.032 RESID 80 (L): N 128.421 128.421 124.374 4.047 RESID 80 (L): HA 4.064 4.064 4.072 -0.008 RESID 80 (L): C 179.059 179.059 178.573 0.486 RESID 80 (L): CA 58.523 58.523 57.796 0.727 RESID 80 (L): CB 42.647 42.647 42.134 0.513 RESID 80 (L): H 8.549 8.549 8.833 -0.284 RESID 81 (L): N 118.678 118.678 120.249 -1.571 RESID 81 (L): HA 3.867 3.867 4.070 -0.203 RESID 81 (L): C 178.542 178.542 178.651 -0.109 RESID 81 (L): CA 58.526 58.526 58.160 0.366 RESID 81 (L): CB 42.649 42.649 41.276 1.373 RESID 81 (L): H 9.974 9.974 9.221 0.753 RESID 82 (G): N 105.642 105.642 105.931 -0.289 RESID 82 (G): C 176.907 176.907 176.448 0.459 RESID 82 (G): CA 47.993 47.993 47.162 0.831 RESID 82 (G): H 7.543 7.543 7.806 -0.263 RESID 83 (E): N 121.762 121.762 122.446 -0.684 RESID 83 (E): HA 3.982 3.982 4.083 -0.101 RESID 83 (E): C 179.215 179.215 179.325 -0.110 RESID 83 (E): CA 59.161 59.161 59.545 -0.384 RESID 83 (E): CB 29.471 29.471 29.509 -0.038 RESID 83 (E): H 7.537 7.537 8.142 -0.605 RESID 84 (L): N 118.478 118.478 117.915 0.563 RESID 84 (L): HA 4.024 4.024 4.179 -0.155 RESID 84 (L): C 178.842 178.842 178.929 -0.087 RESID 84 (L): CA 57.475 57.475 56.455 1.020 RESID 84 (L): CB 42.392 42.392 41.626 0.766 RESID 84 (L): H 7.717 7.717 8.380 -0.663 RESID 85 (L): N 115.268 115.268 113.862 1.406 RESID 85 (L): HA 3.777 3.777 4.188 -0.411 RESID 85 (L): C 177.773 177.773 177.845 -0.072 RESID 85 (L): CA 56.375 56.375 56.459 -0.084 RESID 85 (L): CB 43.893 43.893 42.585 1.308 RESID 85 (L): H 8.091 8.091 7.963 0.128 RESID 86 (G): N 107.339 107.339 106.629 0.710 RESID 86 (G): C 174.143 174.143 174.266 -0.123 RESID 86 (G): CA 46.315 46.315 44.992 1.323 RESID 86 (G): H 7.993 7.993 8.098 -0.105 RESID 87 (R): N 113.292 113.292 119.989 -6.697 RESID 87 (R): HA 4.654 4.654 4.628 0.026 RESID 87 (R): C 174.720 174.720 175.214 -0.494 RESID 87 (R): CA 54.160 54.160 55.057 -0.897 RESID 87 (R): CB 34.456 34.456 32.400 2.056 RESID 87 (R): H 7.407 7.407 7.513 -0.106 RESID 88 (Q): N 116.042 116.042 122.176 -6.134 RESID 88 (Q): HA 4.046 4.046 4.395 -0.349 RESID 88 (Q): C 175.946 175.946 174.690 1.256 RESID 88 (Q): CA 57.175 57.175 56.947 0.228 RESID 88 (Q): CB 29.790 29.790 29.469 0.321 RESID 88 (Q): H 8.660 8.660 8.692 -0.032 RESID 89 (S): N 110.533 110.533 110.275 0.258 RESID 89 (S): HA 5.431 5.431 4.880 0.551 RESID 89 (S): C 173.062 173.062 172.916 0.146 RESID 89 (S): CA 57.019 57.019 56.564 0.455 RESID 89 (S): CB 66.577 66.577 65.699 0.878 RESID 89 (S): H 7.620 7.620 7.410 0.210 RESID 90 (F): N 115.219 115.219 117.186 -1.967 RESID 90 (F): HA 4.695 4.695 4.906 -0.211 RESID 90 (F): C 175.233 175.233 172.425 2.808 RESID 90 (F): CA 57.095 57.095 56.804 0.291 RESID 90 (F): CB 40.346 40.346 40.411 -0.065 RESID 90 (F): H 8.557 8.557 7.728 0.829 RESID 91 (S): N 113.681 113.681 114.690 -1.009 RESID 91 (S): HA 5.391 5.391 5.239 0.152 RESID 91 (S): CA 54.564 54.564 54.600 -0.036 RESID 91 (S): CB 65.366 65.366 65.946 -0.580 RESID 91 (S): H 9.006 9.006 8.431 0.575 RESID 92 (V): N 121.388 121.388 120.768 0.620 RESID 92 (V): HA 3.943 3.943 3.975 -0.032 RESID 92 (V): CA 64.195 64.195 65.005 -0.811 RESID 92 (V): CB 31.231 31.231 31.752 -0.521 RESID 92 (V): H 8.983 8.983 8.753 0.230 RESID 93 (K): N 116.161 116.161 120.256 -4.095 RESID 93 (K): HA 3.983 3.983 4.274 -0.291 RESID 93 (K): C 177.088 177.088 176.285 0.803 RESID 93 (K): CA 57.181 57.181 57.904 -0.723 RESID 93 (K): CB 32.124 32.124 33.523 -1.399 RESID 93 (K): H 8.078 8.078 7.762 0.316 RESID 94 (D): N 115.406 115.406 118.034 -2.628 RESID 94 (D): HA 4.949 4.949 5.066 -0.117 RESID 94 (D): CA 51.557 51.557 52.557 -1.000 RESID 94 (D): CB 41.445 41.445 41.476 -0.031 RESID 94 (D): H 7.385 7.385 8.219 -0.834 RESID 95 (P): HA 4.437 4.437 4.744 -0.307 RESID 95 (P): CA 63.889 63.889 63.380 0.509 RESID 95 (P): CB 32.760 32.760 31.209 1.551 RESID 96 (S): N 118.819 118.819 117.012 1.807 RESID 96 (S): HA 4.220 4.220 4.378 -0.158 RESID 96 (S): CA 64.406 64.406 63.550 0.856 RESID 96 (S): CB 61.862 61.862 60.918 0.944 RESID 96 (S): H 8.104 8.104 8.218 -0.114 RESID 97 (P): HA 4.349 4.349 4.469 -0.120 RESID 97 (P): CA 65.911 65.911 64.880 1.031 RESID 97 (P): CB 31.495 31.495 31.567 -0.072 RESID 98 (L): N 118.063 118.063 120.887 -2.824 RESID 98 (L): HA 3.603 3.603 3.751 -0.148 RESID 98 (L): CA 57.101 57.101 57.507 -0.406 RESID 98 (L): CB 41.396 41.396 41.344 0.052 RESID 98 (L): H 7.087 7.087 7.020 0.067 RESID 99 (Y): N 118.063 118.063 118.052 0.011 RESID 99 (Y): HA 4.144 4.144 4.010 0.134 RESID 99 (Y): C 178.914 178.914 177.877 1.037 RESID 99 (Y): CA 61.268 61.268 62.604 -1.336 RESID 99 (Y): CB 36.968 36.968 37.883 -0.915 RESID 99 (Y): H 7.594 7.594 8.394 -0.800 RESID 100 (D): N 119.682 119.682 119.787 -0.105 RESID 100 (D): HA 4.326 4.326 4.319 0.007 RESID 100 (D): C 177.737 177.737 178.208 -0.471 RESID 100 (D): CA 57.875 57.875 57.242 0.633 RESID 100 (D): CB 41.088 41.088 40.869 0.219 RESID 100 (D): H 8.315 8.315 7.761 0.554 RESID 101 (M): N 118.784 118.784 118.716 0.068 RESID 101 (M): HA 3.969 3.969 4.127 -0.158 RESID 101 (M): C 180.080 180.080 177.911 2.169 RESID 101 (M): CA 59.420 59.420 58.439 0.981 RESID 101 (M): CB 31.642 31.642 32.181 -0.539 RESID 101 (M): H 7.245 7.245 7.847 -0.602 RESID 102 (L): N 121.572 121.572 120.604 0.968 RESID 102 (L): HA 3.701 3.701 3.835 -0.134 RESID 102 (L): C 178.566 178.566 179.331 -0.765 RESID 102 (L): CA 58.743 58.743 57.767 0.976 RESID 102 (L): CB 41.446 41.446 41.372 0.074 RESID 102 (L): H 8.471 8.471 8.174 0.297 RESID 103 (R): N 117.180 117.180 114.942 2.238 RESID 103 (R): HA 3.970 3.970 4.091 -0.121 RESID 103 (R): C 178.818 178.818 177.355 1.463 RESID 103 (R): CA 59.503 59.503 58.587 0.916 RESID 103 (R): CB 30.216 30.216 30.434 -0.218 RESID 103 (R): H 7.933 7.933 8.097 -0.164 RESID 104 (K): N 114.206 114.206 115.982 -1.776 RESID 104 (K): HA 4.216 4.216 4.346 -0.130 RESID 104 (K): C 177.556 177.556 176.849 0.707 RESID 104 (K): CA 57.753 57.753 57.569 0.184 RESID 104 (K): CB 34.100 34.100 32.931 1.169 RESID 104 (K): H 7.171 7.171 7.356 -0.185 RESID 105 (N): N 114.097 114.097 118.724 -4.627 RESID 105 (N): HA 4.731 4.731 4.773 -0.042 RESID 105 (N): C 172.822 172.822 175.990 -3.168 RESID 105 (N): CA 54.843 54.843 55.060 -0.217 RESID 105 (N): CB 42.341 42.341 39.995 2.346 RESID 105 (N): H 7.661 7.661 7.794 -0.133 RESID 106 (L): N 118.656 118.656 120.880 -2.224 RESID 106 (L): HA 4.671 4.671 4.488 0.183 RESID 106 (L): C 175.658 175.658 176.961 -1.303 RESID 106 (L): CA 54.158 54.158 54.980 -0.822 RESID 106 (L): CB 43.610 43.610 42.771 0.839 RESID 106 (L): H 7.440 7.440 8.273 -0.833 RESID 107 (V): N 122.765 122.765 118.313 4.452 RESID 107 (V): HA 4.214 4.214 4.097 0.117 RESID 107 (V): C 176.054 176.054 175.670 0.384 RESID 107 (V): CA 62.143 62.143 61.786 0.357 RESID 107 (V): CB 33.556 33.556 32.339 1.217 RESID 107 (V): H 8.158 8.158 8.480 -0.322 RESID 108 (T): N 120.921 120.921 117.775 3.146 RESID 108 (T): HA 4.332 4.332 4.220 0.112 RESID 108 (T): C 174.216 174.216 174.307 -0.091 RESID 108 (T): CA 62.726 62.726 63.777 -1.051 RESID 108 (T): CB 69.777 69.777 68.535 1.242 RESID 108 (T): H 8.524 8.524 8.223 0.301 RESID 109 (L): N 125.518 125.518 127.250 -1.732 RESID 109 (L): HA 4.355 4.355 4.572 -0.217 RESID 109 (L): C 176.523 176.523 175.976 0.547 RESID 109 (L): CA 55.047 55.047 54.219 0.828 RESID 109 (L): CB 42.590 42.590 43.273 -0.683 RESID 109 (L): H 8.312 8.312 8.130 0.182 RESID 110 (A): N 125.099 125.099 123.560 1.539 RESID 110 (A): HA 4.366 4.366 4.694 -0.328 RESID 110 (A): C 176.847 176.847 175.689 1.158 RESID 110 (A): CA 52.628 52.628 51.738 0.890 RESID 110 (A): CB 19.706 19.706 20.966 -1.260 RESID 110 (A): H 8.257 8.257 8.053 0.204 N HA C CA CB H RESID 25 (N): -1.874 -0.116 0.399 0.996 -0.001 -0.306 RESID 26 (Q): -0.803 0.189 0.973 -0.318 3.223 -0.055 RESID 27 (V): -6.359 0.464 0.021 -2.134 1.905 1.036 RESID 28 (R): -4.997 0.659 ----- -0.874 1.012 0.329 RESID 29 (P): ----- 0.297 ----- 0.695 -0.968 ----- RESID 30 (K): 2.081 -0.205 0.317 1.951 -0.272 0.574 RESID 31 (L): -5.530 -0.120 ----- 1.243 -0.044 -0.283 RESID 32 (P): ----- -0.058 ----- 1.038 0.545 ----- RESID 33 (L): -4.949 -0.397 -0.540 0.381 -0.515 -1.043 RESID 34 (L): -0.910 -0.416 -0.854 -0.440 0.086 -0.399 RESID 35 (K): -2.422 -0.113 1.173 1.471 0.914 -0.167 RESID 36 (I): -0.107 -0.252 -1.483 1.813 1.241 -0.478 RESID 37 (L): -4.234 0.138 1.289 -0.051 -1.596 -0.259 RESID 38 (H): -0.297 0.574 2.100 -1.694 0.880 0.370 RESID 39 (A): 2.503 0.131 0.088 0.879 -0.481 -0.111 RESID 40 (A): -0.605 0.096 -1.478 -0.933 1.715 -0.401 RESID 41 (G): -0.064 ----- 0.335 0.100 ----- -0.001 RESID 42 (A): 0.038 -0.749 0.668 0.921 -0.864 0.083 RESID 43 (Q): 1.513 0.557 0.050 -0.269 1.716 0.125 RESID 44 (G): -1.377 ----- -0.422 -0.400 ----- 0.040 RESID 45 (E): -3.553 0.433 -0.919 0.883 2.787 -0.236 RESID 46 (M): -4.249 0.714 0.248 0.209 4.021 -0.393 RESID 47 (F): -3.188 0.137 1.268 1.884 6.475 1.029 RESID 48 (T): -1.786 0.579 0.671 0.802 0.787 1.067 RESID 49 (V): -0.377 -0.298 0.378 1.505 -0.665 0.030 RESID 50 (K): 0.723 -0.008 1.102 0.038 1.010 -0.337 RESID 51 (E): 0.167 -0.148 -0.165 1.339 1.592 0.013 RESID 52 (V): -2.426 -0.364 -0.941 0.916 -0.567 -0.486 RESID 53 (M): -1.310 0.010 0.092 1.326 2.025 -0.157 RESID 54 (H): -2.376 -0.027 0.998 -0.272 0.572 0.391 RESID 55 (Y): -1.518 -0.211 ----- 2.162 1.434 -0.044 RESID 56 (L): 0.682 -0.214 ----- 0.093 0.919 0.004 RESID 57 (G): -1.837 ----- ----- -0.068 ----- -0.859 RESID 58 (Q): -3.317 -0.059 ----- -0.347 0.340 -0.390 RESID 59 (Y): -0.290 -0.353 -1.454 0.574 0.146 0.114 RESID 60 (I): -3.173 -0.334 -0.472 0.008 0.568 -1.011 RESID 61 (M): -1.992 0.277 2.113 -0.012 -0.350 -0.391 RESID 62 (V): 2.775 0.108 0.920 1.065 -0.071 0.670 RESID 63 (K): -0.329 -0.200 -0.972 0.937 -1.056 -0.126 RESID 64 (Q): 0.105 -0.556 -0.200 0.730 0.469 -0.464 RESID 65 (L): -4.388 -0.045 0.295 0.078 0.383 -0.012 RESID 66 (Y): -1.252 0.105 0.040 0.182 -1.534 -0.088 RESID 67 (D): 1.174 -0.455 -0.203 0.714 -0.529 0.063 RESID 68 (Q): -1.615 -0.368 0.627 1.064 0.518 -0.269 RESID 69 (Q): -3.912 -0.134 -0.547 0.043 -0.679 -0.171 RESID 70 (E): -0.279 -0.133 -0.499 -0.027 1.091 -0.438 RESID 71 (Q): 0.127 0.251 -2.391 1.814 -0.727 0.382 RESID 72 (H): -2.694 -0.360 1.352 1.055 1.306 -0.753 RESID 73 (M): -1.317 -0.086 0.216 -0.955 -2.567 0.330 RESID 74 (V): -2.805 -0.278 0.367 0.299 0.372 -0.203 RESID 75 (Y): 0.004 -0.399 -0.838 1.241 0.802 -0.673 RESID 76 (C): -1.482 0.109 -2.309 -1.521 2.394 0.255 RESID 77 (G): 1.264 ----- -0.555 0.851 ----- 0.366 RESID 78 (G): 5.208 ----- -0.757 1.226 ----- 0.515 RESID 79 (D): -0.165 -0.020 -0.619 0.171 3.152 0.032 RESID 80 (L): 4.047 -0.008 0.486 0.727 0.513 -0.284 RESID 81 (L): -1.571 -0.203 -0.109 0.366 1.373 0.753 RESID 82 (G): -0.289 ----- 0.459 0.831 ----- -0.263 RESID 83 (E): -0.684 -0.101 -0.110 -0.384 -0.038 -0.605 RESID 84 (L): 0.563 -0.155 -0.087 1.020 0.766 -0.663 RESID 85 (L): 1.406 -0.411 -0.072 -0.084 1.308 0.128 RESID 86 (G): 0.710 ----- -0.123 1.323 ----- -0.105 RESID 87 (R): -6.697 0.026 -0.494 -0.897 2.056 -0.106 RESID 88 (Q): -6.134 -0.349 1.256 0.228 0.321 -0.032 RESID 89 (S): 0.258 0.551 0.146 0.455 0.878 0.210 RESID 90 (F): -1.967 -0.211 2.808 0.291 -0.065 0.829 RESID 91 (S): -1.009 0.152 ----- -0.036 -0.580 0.575 RESID 92 (V): 0.620 -0.032 ----- -0.811 -0.521 0.230 RESID 93 (K): -4.095 -0.291 0.803 -0.723 -1.399 0.316 RESID 94 (D): -2.628 -0.117 ----- -1.000 -0.031 -0.834 RESID 95 (P): ----- -0.307 ----- 0.509 1.551 ----- RESID 96 (S): 1.807 -0.158 ----- 0.856 0.944 -0.114 RESID 97 (P): ----- -0.120 ----- 1.031 -0.072 ----- RESID 98 (L): -2.824 -0.148 ----- -0.406 0.052 0.067 RESID 99 (Y): 0.011 0.134 1.037 -1.336 -0.915 -0.800 RESID 100 (D): -0.105 0.007 -0.471 0.633 0.219 0.554 RESID 101 (M): 0.068 -0.158 2.169 0.981 -0.539 -0.602 RESID 102 (L): 0.968 -0.134 -0.765 0.976 0.074 0.297 RESID 103 (R): 2.238 -0.121 1.463 0.916 -0.218 -0.164 RESID 104 (K): -1.776 -0.130 0.707 0.184 1.169 -0.185 RESID 105 (N): -4.627 -0.042 -3.168 -0.217 2.346 -0.133 RESID 106 (L): -2.224 0.183 -1.303 -0.822 0.839 -0.833 RESID 107 (V): 4.452 0.117 0.384 0.357 1.217 -0.322 RESID 108 (T): 3.146 0.112 -0.091 -1.051 1.242 0.301 RESID 109 (L): -1.732 -0.217 0.547 0.828 -0.683 0.182 RESID 110 (A): 1.539 -0.328 1.158 0.890 -1.260 0.204 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 83 Average Difference: 1.019 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 94 Average Difference: 0.047 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 72 Average Difference: -0.077 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 87 Average Difference: -0.357 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 80 Average Difference: -0.553 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 83 Average Difference: 0.055 +/- 0.456 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.661 -1.992 RESID 24 (I): HA 4.147 4.147 4.035 0.112 RESID 24 (I): C 175.650 175.650 176.272 -0.622 RESID 24 (I): CA 61.342 61.342 61.764 -0.422 RESID 24 (I): CB 38.977 38.977 37.683 1.294 RESID 24 (I): H 8.122 8.122 8.153 -0.031 RESID 25 (N): N 121.886 121.886 125.339 -3.453 RESID 25 (N): HA 4.702 4.702 4.872 -0.170 RESID 25 (N): C 174.775 174.775 174.226 0.549 RESID 25 (N): CA 53.730 53.730 52.555 1.175 RESID 25 (N): CB 39.301 39.301 40.195 -0.894 RESID 25 (N): H 8.436 8.436 8.483 -0.047 RESID 26 (Q): N 118.706 118.706 119.671 -0.965 RESID 26 (Q): HA 4.582 4.582 4.286 0.296 RESID 26 (Q): C 175.291 175.291 174.811 0.480 RESID 26 (Q): CA 55.640 55.640 56.312 -0.672 RESID 26 (Q): CB 32.218 32.218 29.073 3.145 RESID 26 (Q): H 8.208 8.208 8.500 -0.292 RESID 27 (V): N 113.658 113.658 121.569 -7.911 RESID 27 (V): HA 4.876 4.876 4.351 0.525 RESID 27 (V): C 173.900 173.900 173.910 -0.010 RESID 27 (V): CA 59.116 59.116 60.979 -1.863 RESID 27 (V): CB 36.014 36.014 34.302 1.712 RESID 27 (V): H 9.401 9.401 8.229 1.172 RESID 28 (R): N 121.535 121.535 124.748 -3.213 RESID 28 (R): HA 5.457 5.457 4.810 0.647 RESID 28 (R): CA 52.571 52.571 53.159 -0.588 RESID 28 (R): CB 33.652 33.652 32.397 1.255 RESID 28 (R): H 8.904 8.904 8.360 0.544 RESID 29 (P): HA 5.009 5.009 4.704 0.305 RESID 29 (P): CA 61.940 61.940 61.964 -0.024 RESID 29 (P): CB 32.254 32.254 33.375 -1.121 RESID 30 (K): N 121.258 121.258 119.186 2.072 RESID 30 (K): HA 4.201 4.201 4.463 -0.262 RESID 30 (K): C 177.557 177.557 177.410 0.147 RESID 30 (K): CA 57.385 57.385 55.059 2.325 RESID 30 (K): CB 33.850 33.850 34.505 -0.655 RESID 30 (K): H 8.477 8.477 8.204 0.273 RESID 31 (L): N 121.577 121.577 126.637 -5.060 RESID 31 (L): HA 4.062 4.062 4.152 -0.090 RESID 31 (L): CA 60.196 60.196 58.927 1.269 RESID 31 (L): CB 39.775 39.775 40.088 -0.313 RESID 31 (L): H 8.599 8.599 8.945 -0.346 RESID 32 (P): HA 4.137 4.137 4.239 -0.102 RESID 32 (P): CA 66.485 66.485 64.924 1.561 RESID 32 (P): CB 31.586 31.586 30.992 0.594 RESID 33 (L): N 113.299 113.299 118.501 -5.202 RESID 33 (L): HA 3.975 3.975 4.375 -0.400 RESID 33 (L): C 177.726 177.726 178.115 -0.389 RESID 33 (L): CA 56.140 56.140 55.449 0.691 RESID 33 (L): CB 41.830 41.830 42.849 -1.019 RESID 33 (L): H 6.610 6.610 7.487 -0.877 RESID 34 (L): N 121.730 121.730 121.977 -0.247 RESID 34 (L): HA 3.396 3.396 3.807 -0.411 RESID 34 (L): C 177.467 177.467 178.265 -0.798 RESID 34 (L): CA 58.261 58.261 58.522 -0.261 RESID 34 (L): CB 41.836 41.836 41.792 0.044 RESID 34 (L): H 8.411 8.411 8.790 -0.379 RESID 35 (K): N 114.927 114.927 117.066 -2.139 RESID 35 (K): HA 3.804 3.804 3.932 -0.128 RESID 35 (K): C 180.207 180.207 179.105 1.102 RESID 35 (K): CA 60.140 60.140 58.522 1.618 RESID 35 (K): CB 32.569 32.569 31.653 0.916 RESID 35 (K): H 7.964 7.964 8.015 -0.051 RESID 36 (I): N 119.935 119.935 120.207 -0.272 RESID 36 (I): HA 3.303 3.303 3.526 -0.223 RESID 36 (I): C 176.418 176.418 177.901 -1.483 RESID 36 (I): CA 64.484 64.484 62.949 1.535 RESID 36 (I): CB 37.629 37.629 36.375 1.254 RESID 36 (I): H 6.739 6.739 7.472 -0.733 RESID 37 (L): N 116.682 116.682 120.598 -3.916 RESID 37 (L): HA 3.528 3.528 3.445 0.083 RESID 37 (L): C 180.263 180.263 179.088 1.175 RESID 37 (L): CA 58.225 58.225 58.153 0.072 RESID 37 (L): CB 39.142 39.142 40.648 -1.506 RESID 37 (L): H 7.633 7.633 7.649 -0.016 RESID 38 (H): N 117.463 117.463 117.669 -0.206 RESID 38 (H): HA 4.682 4.682 4.165 0.517 RESID 38 (H): C 179.936 179.936 177.894 2.042 RESID 38 (H): CA 57.291 57.291 58.915 -1.624 RESID 38 (H): CB 30.732 30.732 29.841 0.891 RESID 38 (H): H 8.932 8.932 8.589 0.343 RESID 39 (A): N 124.102 124.102 121.799 2.303 RESID 39 (A): HA 4.251 4.251 4.132 0.119 RESID 39 (A): C 178.764 178.764 178.669 0.095 RESID 39 (A): CA 55.123 55.123 54.195 0.928 RESID 39 (A): CB 18.111 18.111 18.564 -0.453 RESID 39 (A): H 7.951 7.951 8.089 -0.138 RESID 40 (A): N 118.164 118.164 118.927 -0.763 RESID 40 (A): HA 4.421 4.421 4.322 0.099 RESID 40 (A): C 176.261 176.261 177.843 -1.582 RESID 40 (A): CA 52.136 52.136 53.077 -0.941 RESID 40 (A): CB 21.112 21.112 19.315 1.797 RESID 40 (A): H 7.647 7.647 8.009 -0.362 RESID 41 (G): N 103.894 103.894 104.158 -0.264 RESID 41 (G): C 174.412 174.412 174.251 0.161 RESID 41 (G): CA 44.854 44.854 44.695 0.159 RESID 41 (G): H 7.677 7.677 7.712 -0.035 RESID 42 (A): N 123.549 123.549 122.888 0.661 RESID 42 (A): HA 3.630 3.630 4.317 -0.687 RESID 42 (A): C 175.956 175.956 175.455 0.501 RESID 42 (A): CA 52.680 52.680 51.573 1.107 RESID 42 (A): CB 19.233 19.233 20.516 -1.283 RESID 42 (A): H 7.559 7.559 7.552 0.007 RESID 43 (Q): N 117.516 117.516 117.468 0.048 RESID 43 (Q): HA 4.378 4.378 3.649 0.729 RESID 43 (Q): C 175.528 175.528 174.810 0.718 RESID 43 (Q): CA 54.619 54.619 55.403 -0.784 RESID 43 (Q): CB 32.196 32.196 31.124 1.072 RESID 43 (Q): H 8.531 8.531 8.331 0.200 RESID 44 (G): N 108.084 108.084 112.552 -4.468 RESID 44 (G): C 174.073 174.073 174.526 -0.453 RESID 44 (G): CA 44.623 44.623 44.673 -0.050 RESID 44 (G): H 8.535 8.535 8.074 0.461 RESID 45 (E): N 114.485 114.485 123.820 -9.335 RESID 45 (E): HA 4.610 4.610 3.784 0.826 RESID 45 (E): C 174.007 174.007 174.763 -0.756 RESID 45 (E): CA 56.850 56.850 56.250 0.600 RESID 45 (E): CB 33.035 33.035 28.772 4.263 RESID 45 (E): H 8.293 8.293 8.770 -0.477 RESID 46 (M): N 115.370 115.370 120.328 -4.958 RESID 46 (M): HA 5.047 5.047 4.327 0.720 RESID 46 (M): C 174.637 174.637 173.888 0.749 RESID 46 (M): CA 54.239 54.239 54.841 -0.602 RESID 46 (M): CB 35.727 35.727 34.129 1.598 RESID 46 (M): H 6.871 6.871 6.923 -0.052 RESID 47 (F): N 118.922 118.922 120.630 -1.708 RESID 47 (F): HA 5.104 5.104 4.929 0.175 RESID 47 (F): C 175.742 175.742 174.569 1.173 RESID 47 (F): CA 57.365 57.365 54.618 2.747 RESID 47 (F): CB 46.882 46.882 40.337 6.545 RESID 47 (F): H 8.611 8.611 7.813 0.798 RESID 48 (T): N 110.603 110.603 112.286 -1.683 RESID 48 (T): HA 4.982 4.982 4.454 0.528 RESID 48 (T): C 176.666 176.666 175.916 0.750 RESID 48 (T): CA 61.021 61.021 60.565 0.457 RESID 48 (T): CB 71.136 71.136 70.488 0.648 RESID 48 (T): H 9.113 9.113 8.154 0.959 RESID 49 (V): N 121.595 121.595 121.067 0.528 RESID 49 (V): HA 3.393 3.393 3.614 -0.221 RESID 49 (V): C 177.726 177.726 177.535 0.191 RESID 49 (V): CA 68.209 68.209 66.867 1.342 RESID 49 (V): CB 31.361 31.361 31.998 -0.637 RESID 49 (V): H 9.074 9.074 8.845 0.229 RESID 50 (K): N 118.504 118.504 118.740 -0.236 RESID 50 (K): HA 3.959 3.959 3.990 -0.031 RESID 50 (K): C 180.060 180.060 178.953 1.107 RESID 50 (K): CA 59.920 59.920 60.036 -0.116 RESID 50 (K): CB 32.807 32.807 31.864 0.943 RESID 50 (K): H 8.131 8.131 8.543 -0.412 RESID 51 (E): N 119.547 119.547 119.868 -0.321 RESID 51 (E): HA 4.038 4.038 4.189 -0.151 RESID 51 (E): C 178.583 178.583 179.050 -0.467 RESID 51 (E): CA 59.856 59.856 58.778 1.078 RESID 51 (E): CB 31.402 31.402 29.636 1.766 RESID 51 (E): H 7.882 7.882 7.787 0.095 RESID 52 (V): N 119.078 119.078 121.300 -2.222 RESID 52 (V): HA 3.254 3.254 3.525 -0.271 RESID 52 (V): C 177.546 177.546 178.520 -0.974 RESID 52 (V): CA 67.861 67.861 66.727 1.134 RESID 52 (V): CB 31.231 31.231 31.630 -0.399 RESID 52 (V): H 8.258 8.258 8.730 -0.472 RESID 53 (M): N 114.606 114.606 116.763 -2.157 RESID 53 (M): HA 4.231 4.231 4.132 0.099 RESID 53 (M): C 178.640 178.640 178.339 0.301 RESID 53 (M): CA 57.902 57.902 57.384 0.518 RESID 53 (M): CB 32.640 32.640 30.915 1.725 RESID 53 (M): H 8.201 8.201 8.495 -0.294 RESID 54 (H): N 118.707 118.707 120.534 -1.827 RESID 54 (H): HA 4.146 4.146 4.045 0.101 RESID 54 (H): C 178.531 178.531 177.568 0.963 RESID 54 (H): CA 60.012 60.012 59.911 0.101 RESID 54 (H): CB 30.160 30.160 30.266 -0.106 RESID 54 (H): H 8.122 8.122 7.818 0.304 RESID 55 (Y): N 116.875 116.875 118.028 -1.153 RESID 55 (Y): HA 3.868 3.868 4.101 -0.233 RESID 55 (Y): CA 63.737 63.737 61.440 2.297 RESID 55 (Y): CB 39.034 39.034 37.718 1.317 RESID 55 (Y): H 8.480 8.480 8.565 -0.085 RESID 56 (L): N 120.976 120.976 120.576 0.400 RESID 56 (L): HA 3.831 3.831 4.004 -0.173 RESID 56 (L): CA 58.363 58.363 58.414 -0.051 RESID 56 (L): CB 42.392 42.392 41.477 0.915 RESID 56 (L): H 8.452 8.452 8.318 0.134 RESID 57 (G): N 105.050 105.050 106.659 -1.609 RESID 57 (G): CA 47.146 47.146 47.248 -0.102 RESID 57 (G): H 7.710 7.710 8.617 -0.907 RESID 58 (Q): N 119.017 119.017 122.302 -3.285 RESID 58 (Q): HA 3.827 3.827 3.918 -0.091 RESID 58 (Q): CA 58.678 58.678 59.020 -0.342 RESID 58 (Q): CB 28.875 28.875 28.577 0.298 RESID 58 (Q): H 7.649 7.649 7.941 -0.292 RESID 59 (Y): N 120.995 120.995 121.465 -0.470 RESID 59 (Y): HA 3.804 3.804 4.170 -0.366 RESID 59 (Y): C 176.215 176.215 177.622 -1.407 RESID 59 (Y): CA 62.565 62.565 62.024 0.541 RESID 59 (Y): CB 38.603 38.603 38.484 0.119 RESID 59 (Y): H 8.500 8.500 8.466 0.034 RESID 60 (I): N 116.781 116.781 120.002 -3.221 RESID 60 (I): HA 3.275 3.275 3.612 -0.337 RESID 60 (I): C 177.952 177.952 178.191 -0.239 RESID 60 (I): CA 65.670 65.670 65.884 -0.214 RESID 60 (I): CB 38.558 38.558 37.919 0.639 RESID 60 (I): H 7.612 7.612 8.701 -1.089 RESID 61 (M): N 115.626 115.626 118.575 -2.949 RESID 61 (M): HA 4.529 4.529 4.175 0.354 RESID 61 (M): C 180.579 180.579 178.480 2.099 RESID 61 (M): CA 57.662 57.662 58.459 -0.797 RESID 61 (M): CB 31.449 31.449 32.100 -0.651 RESID 61 (M): H 7.717 7.717 8.010 -0.293 RESID 62 (V): N 120.907 120.907 118.532 2.375 RESID 62 (V): HA 3.829 3.829 3.711 0.118 RESID 62 (V): C 178.786 178.786 177.952 0.834 RESID 62 (V): CA 66.001 66.001 65.306 0.695 RESID 62 (V): CB 31.983 31.983 31.895 0.088 RESID 62 (V): H 9.021 9.021 8.226 0.795 RESID 63 (K): N 116.704 116.704 118.285 -1.581 RESID 63 (K): HA 4.057 4.057 4.150 -0.093 RESID 63 (K): C 174.784 174.784 175.943 -1.159 RESID 63 (K): CA 56.083 56.083 55.780 0.303 RESID 63 (K): CB 31.332 31.332 32.421 -1.089 RESID 63 (K): H 7.824 7.824 8.017 -0.193 RESID 64 (Q): N 115.371 115.371 113.605 1.766 RESID 64 (Q): HA 3.621 3.621 4.177 -0.556 RESID 64 (Q): C 175.550 175.550 175.654 -0.104 RESID 64 (Q): CA 56.979 56.979 56.308 0.671 RESID 64 (Q): CB 26.248 26.248 25.947 0.301 RESID 64 (Q): H 7.653 7.653 8.147 -0.494 RESID 65 (L): N 115.332 115.332 121.192 -5.860 RESID 65 (L): HA 4.435 4.435 4.642 -0.207 RESID 65 (L): C 175.979 175.979 175.575 0.404 RESID 65 (L): CA 54.601 54.601 53.826 0.775 RESID 65 (L): CB 41.936 41.936 40.510 1.426 RESID 65 (L): H 8.059 8.059 8.287 -0.228 RESID 66 (Y): N 113.240 113.240 114.953 -1.713 RESID 66 (Y): HA 5.260 5.260 5.091 0.169 RESID 66 (Y): C 174.107 174.107 173.779 0.328 RESID 66 (Y): CA 54.674 54.674 55.204 -0.530 RESID 66 (Y): CB 39.759 39.759 40.775 -1.016 RESID 66 (Y): H 6.845 6.845 7.320 -0.475 RESID 67 (D): N 122.255 122.255 121.032 1.223 RESID 67 (D): HA 4.435 4.435 4.832 -0.397 RESID 67 (D): C 176.779 176.779 176.851 -0.072 RESID 67 (D): CA 53.786 53.786 52.927 0.859 RESID 67 (D): CB 43.359 43.359 43.880 -0.521 RESID 67 (D): H 8.341 8.341 8.236 0.105 RESID 68 (Q): N 123.090 123.090 123.644 -0.554 RESID 68 (Q): HA 3.881 3.881 4.165 -0.284 RESID 68 (Q): C 177.122 177.122 176.708 0.414 RESID 68 (Q): CA 58.889 58.889 58.070 0.819 RESID 68 (Q): CB 29.065 29.065 28.644 0.421 RESID 68 (Q): H 8.552 8.552 8.670 -0.118 RESID 69 (Q): N 115.295 115.295 119.316 -4.021 RESID 69 (Q): HA 4.339 4.339 4.445 -0.106 RESID 69 (Q): C 176.272 176.272 176.823 -0.551 RESID 69 (Q): CA 56.935 56.935 56.507 0.428 RESID 69 (Q): CB 29.916 29.916 30.451 -0.535 RESID 69 (Q): H 8.347 8.347 8.496 -0.149 RESID 70 (E): N 122.341 122.341 122.193 0.148 RESID 70 (E): HA 4.491 4.491 4.574 -0.083 RESID 70 (E): C 175.832 175.832 176.364 -0.532 RESID 70 (E): CA 55.086 55.086 55.197 -0.112 RESID 70 (E): CB 29.538 29.538 28.412 1.126 RESID 70 (E): H 8.237 8.237 8.726 -0.489 RESID 71 (Q): N 119.185 119.185 119.173 0.012 RESID 71 (Q): HA 4.501 4.501 4.323 0.178 RESID 71 (Q): C 173.848 173.848 176.282 -2.434 RESID 71 (Q): CA 59.800 59.800 57.982 1.818 RESID 71 (Q): CB 28.182 28.182 28.935 -0.753 RESID 71 (Q): H 8.206 8.206 7.869 0.337 RESID 72 (H): N 109.549 109.549 112.272 -2.723 RESID 72 (H): HA 4.180 4.180 4.526 -0.346 RESID 72 (H): C 175.790 175.790 174.450 1.340 RESID 72 (H): CA 56.281 56.281 55.507 0.774 RESID 72 (H): CB 31.075 31.075 29.817 1.258 RESID 72 (H): H 7.383 7.383 8.140 -0.757 RESID 73 (M): N 119.174 119.174 120.453 -1.279 RESID 73 (M): HA 4.570 4.570 4.665 -0.095 RESID 73 (M): C 174.242 174.242 174.011 0.231 RESID 73 (M): CA 53.027 53.027 53.803 -0.777 RESID 73 (M): CB 31.709 31.709 34.417 -2.708 RESID 73 (M): H 7.655 7.655 7.445 0.210 RESID 74 (V): N 122.522 122.522 125.621 -3.099 RESID 74 (V): HA 3.923 3.923 4.235 -0.312 RESID 74 (V): C 174.851 174.851 174.419 0.432 RESID 74 (V): CA 61.394 61.394 60.585 0.809 RESID 74 (V): CB 32.787 32.787 32.255 0.532 RESID 74 (V): H 8.443 8.443 8.601 -0.158 RESID 75 (Y): N 125.773 125.773 124.229 1.544 RESID 75 (Y): HA 4.752 4.752 5.058 -0.306 RESID 75 (Y): C 174.923 174.923 176.462 -1.539 RESID 75 (Y): CA 57.812 57.812 56.809 1.003 RESID 75 (Y): CB 38.633 38.633 38.484 0.149 RESID 75 (Y): H 8.256 8.256 8.869 -0.613 RESID 76 (C): N 116.702 116.702 122.777 -6.075 RESID 76 (C): HA 4.747 4.747 4.566 0.181 RESID 76 (C): C 174.231 174.231 176.804 -2.573 RESID 76 (C): CA 56.103 56.103 59.370 -3.267 RESID 76 (C): CB 29.589 29.589 26.378 3.211 RESID 76 (C): H 8.266 8.266 8.563 -0.297 RESID 77 (G): N 111.675 111.675 111.165 0.510 RESID 77 (G): C 174.662 174.662 175.018 -0.356 RESID 77 (G): CA 47.149 47.149 46.983 0.166 RESID 77 (G): H 8.483 8.483 7.746 0.737 RESID 78 (G): N 113.022 113.022 107.202 5.820 RESID 78 (G): C 172.811 172.811 173.282 -0.471 RESID 78 (G): CA 45.752 45.752 44.367 1.385 RESID 78 (G): H 8.892 8.892 8.098 0.794 RESID 79 (D): N 119.457 119.457 121.246 -1.789 RESID 79 (D): HA 4.892 4.892 4.933 -0.041 RESID 79 (D): C 176.302 176.302 176.669 -0.367 RESID 79 (D): CA 53.047 53.047 53.406 -0.358 RESID 79 (D): CB 47.271 47.271 43.991 3.280 RESID 79 (D): H 7.795 7.795 7.867 -0.072 RESID 80 (L): N 128.421 128.421 126.979 1.442 RESID 80 (L): HA 4.064 4.064 4.154 -0.090 RESID 80 (L): C 179.059 179.059 178.058 1.001 RESID 80 (L): CA 58.523 58.523 57.690 0.833 RESID 80 (L): CB 42.647 42.647 42.303 0.343 RESID 80 (L): H 8.549 8.549 8.895 -0.346 RESID 81 (L): N 118.678 118.678 119.936 -1.258 RESID 81 (L): HA 3.867 3.867 4.098 -0.231 RESID 81 (L): C 178.542 178.542 178.463 0.079 RESID 81 (L): CA 58.526 58.526 58.096 0.430 RESID 81 (L): CB 42.649 42.649 41.394 1.255 RESID 81 (L): H 9.974 9.974 9.232 0.742 RESID 82 (G): N 105.642 105.642 106.555 -0.913 RESID 82 (G): C 176.907 176.907 176.392 0.515 RESID 82 (G): CA 47.993 47.993 47.230 0.763 RESID 82 (G): H 7.543 7.543 7.795 -0.252 RESID 83 (E): N 121.762 121.762 122.091 -0.329 RESID 83 (E): HA 3.982 3.982 4.070 -0.088 RESID 83 (E): C 179.215 179.215 179.250 -0.035 RESID 83 (E): CA 59.161 59.161 59.297 -0.136 RESID 83 (E): CB 29.471 29.471 29.376 0.095 RESID 83 (E): H 7.537 7.537 8.122 -0.585 RESID 84 (L): N 118.478 118.478 120.044 -1.566 RESID 84 (L): HA 4.024 4.024 4.095 -0.071 RESID 84 (L): C 178.842 178.842 179.268 -0.426 RESID 84 (L): CA 57.475 57.475 57.437 0.038 RESID 84 (L): CB 42.392 42.392 41.867 0.525 RESID 84 (L): H 7.717 7.717 8.135 -0.418 RESID 85 (L): N 115.268 115.268 113.944 1.324 RESID 85 (L): HA 3.777 3.777 4.192 -0.415 RESID 85 (L): C 177.773 177.773 177.814 -0.041 RESID 85 (L): CA 56.375 56.375 56.227 0.148 RESID 85 (L): CB 43.893 43.893 42.220 1.673 RESID 85 (L): H 8.091 8.091 8.120 -0.029 RESID 86 (G): N 107.339 107.339 106.795 0.544 RESID 86 (G): C 174.143 174.143 174.326 -0.183 RESID 86 (G): CA 46.315 46.315 45.108 1.207 RESID 86 (G): H 7.993 7.993 8.025 -0.032 RESID 87 (R): N 113.292 113.292 119.942 -6.650 RESID 87 (R): HA 4.654 4.654 4.623 0.031 RESID 87 (R): C 174.720 174.720 175.499 -0.779 RESID 87 (R): CA 54.160 54.160 55.019 -0.859 RESID 87 (R): CB 34.456 34.456 32.477 1.980 RESID 87 (R): H 7.407 7.407 7.492 -0.085 RESID 88 (Q): N 116.042 116.042 121.984 -5.942 RESID 88 (Q): HA 4.046 4.046 4.331 -0.285 RESID 88 (Q): C 175.946 175.946 174.807 1.139 RESID 88 (Q): CA 57.175 57.175 57.449 -0.274 RESID 88 (Q): CB 29.790 29.790 29.359 0.431 RESID 88 (Q): H 8.660 8.660 8.718 -0.058 RESID 89 (S): N 110.533 110.533 110.608 -0.075 RESID 89 (S): HA 5.431 5.431 4.920 0.511 RESID 89 (S): C 173.062 173.062 173.055 0.007 RESID 89 (S): CA 57.019 57.019 56.403 0.616 RESID 89 (S): CB 66.577 66.577 65.792 0.785 RESID 89 (S): H 7.620 7.620 7.472 0.148 RESID 90 (F): N 115.219 115.219 117.671 -2.452 RESID 90 (F): HA 4.695 4.695 4.885 -0.190 RESID 90 (F): C 175.233 175.233 172.703 2.530 RESID 90 (F): CA 57.095 57.095 56.530 0.565 RESID 90 (F): CB 40.346 40.346 40.516 -0.170 RESID 90 (F): H 8.557 8.557 7.648 0.909 RESID 91 (S): N 113.681 113.681 115.425 -1.744 RESID 91 (S): HA 5.391 5.391 4.980 0.411 RESID 91 (S): CA 54.564 54.564 55.376 -0.812 RESID 91 (S): CB 65.366 65.366 65.137 0.229 RESID 91 (S): H 9.006 9.006 8.762 0.244 RESID 92 (V): N 121.388 121.388 126.436 -5.048 RESID 92 (V): HA 3.943 3.943 3.925 0.018 RESID 92 (V): CA 64.195 64.195 64.243 -0.048 RESID 92 (V): CB 31.231 31.231 32.244 -1.013 RESID 92 (V): H 8.983 8.983 8.986 -0.003 RESID 93 (K): N 116.161 116.161 116.187 -0.026 RESID 93 (K): HA 3.983 3.983 4.395 -0.412 RESID 93 (K): C 177.088 177.088 176.212 0.876 RESID 93 (K): CA 57.181 57.181 56.313 0.868 RESID 93 (K): CB 32.124 32.124 32.242 -0.118 RESID 93 (K): H 8.078 8.078 7.432 0.646 RESID 94 (D): N 115.406 115.406 120.586 -5.180 RESID 94 (D): HA 4.949 4.949 4.991 -0.042 RESID 94 (D): CA 51.557 51.557 51.545 0.012 RESID 94 (D): CB 41.445 41.445 42.082 -0.637 RESID 94 (D): H 7.385 7.385 7.842 -0.457 RESID 95 (P): HA 4.437 4.437 4.747 -0.310 RESID 95 (P): CA 63.889 63.889 63.261 0.628 RESID 95 (P): CB 32.760 32.760 31.276 1.484 RESID 96 (S): N 118.819 118.819 117.230 1.589 RESID 96 (S): HA 4.220 4.220 4.121 0.099 RESID 96 (S): CA 64.406 64.406 63.536 0.869 RESID 96 (S): CB 61.862 61.862 61.081 0.781 RESID 96 (S): H 8.104 8.104 7.976 0.128 RESID 97 (P): HA 4.349 4.349 4.369 -0.020 RESID 97 (P): CA 65.911 65.911 65.286 0.625 RESID 97 (P): CB 31.495 31.495 31.465 0.030 RESID 98 (L): N 118.063 118.063 120.766 -2.703 RESID 98 (L): HA 3.603 3.603 3.868 -0.265 RESID 98 (L): CA 57.101 57.101 57.919 -0.818 RESID 98 (L): CB 41.396 41.396 41.663 -0.267 RESID 98 (L): H 7.087 7.087 7.424 -0.337 RESID 99 (Y): N 118.063 118.063 118.782 -0.719 RESID 99 (Y): HA 4.144 4.144 4.041 0.103 RESID 99 (Y): C 178.914 178.914 178.072 0.842 RESID 99 (Y): CA 61.268 61.268 61.056 0.212 RESID 99 (Y): CB 36.968 36.968 37.681 -0.713 RESID 99 (Y): H 7.594 7.594 8.809 -1.215 RESID 100 (D): N 119.682 119.682 119.757 -0.075 RESID 100 (D): HA 4.326 4.326 4.321 0.005 RESID 100 (D): C 177.737 177.737 178.304 -0.567 RESID 100 (D): CA 57.875 57.875 57.257 0.618 RESID 100 (D): CB 41.088 41.088 40.900 0.188 RESID 100 (D): H 8.315 8.315 7.920 0.395 RESID 101 (M): N 118.784 118.784 118.779 0.005 RESID 101 (M): HA 3.969 3.969 4.091 -0.122 RESID 101 (M): C 180.080 180.080 177.861 2.219 RESID 101 (M): CA 59.420 59.420 58.631 0.789 RESID 101 (M): CB 31.642 31.642 32.240 -0.598 RESID 101 (M): H 7.245 7.245 7.891 -0.646 RESID 102 (L): N 121.572 121.572 120.349 1.223 RESID 102 (L): HA 3.701 3.701 3.830 -0.129 RESID 102 (L): C 178.566 178.566 179.319 -0.753 RESID 102 (L): CA 58.743 58.743 57.654 1.089 RESID 102 (L): CB 41.446 41.446 41.322 0.124 RESID 102 (L): H 8.471 8.471 8.215 0.256 RESID 103 (R): N 117.180 117.180 114.902 2.278 RESID 103 (R): HA 3.970 3.970 4.052 -0.082 RESID 103 (R): C 178.818 178.818 177.449 1.369 RESID 103 (R): CA 59.503 59.503 58.671 0.832 RESID 103 (R): CB 30.216 30.216 30.265 -0.049 RESID 103 (R): H 7.933 7.933 8.054 -0.121 RESID 104 (K): N 114.206 114.206 115.314 -1.108 RESID 104 (K): HA 4.216 4.216 4.363 -0.147 RESID 104 (K): C 177.556 177.556 176.314 1.242 RESID 104 (K): CA 57.753 57.753 57.082 0.671 RESID 104 (K): CB 34.100 34.100 33.002 1.098 RESID 104 (K): H 7.171 7.171 7.431 -0.260 RESID 105 (N): N 114.097 114.097 117.992 -3.895 RESID 105 (N): HA 4.731 4.731 4.743 -0.012 RESID 105 (N): C 172.822 172.822 175.921 -3.099 RESID 105 (N): CA 54.843 54.843 54.993 -0.150 RESID 105 (N): CB 42.341 42.341 40.132 2.209 RESID 105 (N): H 7.661 7.661 7.722 -0.061 RESID 106 (L): N 118.656 118.656 119.609 -0.953 RESID 106 (L): HA 4.671 4.671 4.458 0.213 RESID 106 (L): C 175.658 175.658 178.735 -3.077 RESID 106 (L): CA 54.158 54.158 55.469 -1.311 RESID 106 (L): CB 43.610 43.610 42.719 0.891 RESID 106 (L): H 7.440 7.440 8.190 -0.750 RESID 107 (V): N 122.765 122.765 118.112 4.653 RESID 107 (V): HA 4.214 4.214 4.095 0.119 RESID 107 (V): C 176.054 176.054 175.341 0.713 RESID 107 (V): CA 62.143 62.143 62.147 -0.004 RESID 107 (V): CB 33.556 33.556 29.092 4.464 RESID 107 (V): H 8.158 8.158 7.960 0.198 RESID 108 (T): N 120.921 120.921 114.526 6.395 RESID 108 (T): HA 4.332 4.332 3.858 0.474 RESID 108 (T): C 174.216 174.216 173.572 0.644 RESID 108 (T): CA 62.726 62.726 62.928 -0.202 RESID 108 (T): CB 69.777 69.777 67.781 1.996 RESID 108 (T): H 8.524 8.524 7.904 0.620 RESID 109 (L): N 125.518 125.518 122.941 2.577 RESID 109 (L): HA 4.355 4.355 4.380 -0.025 RESID 109 (L): C 176.523 176.523 175.448 1.075 RESID 109 (L): CA 55.047 55.047 54.441 0.606 RESID 109 (L): CB 42.590 42.590 42.645 -0.055 RESID 109 (L): H 8.312 8.312 7.924 0.388 RESID 110 (A): N 125.099 125.099 126.020 -0.921 RESID 110 (A): HA 4.366 4.366 4.557 -0.191 RESID 110 (A): C 176.847 176.847 175.748 1.099 RESID 110 (A): CA 52.628 52.628 51.934 0.694 RESID 110 (A): CB 19.706 19.706 21.120 -1.414 RESID 110 (A): H 8.257 8.257 8.166 0.091 N HA C CA CB H RESID 25 (N): -3.453 -0.170 0.549 1.175 -0.894 -0.047 RESID 26 (Q): -0.965 0.296 0.480 -0.672 3.145 -0.292 RESID 27 (V): -7.911 0.525 -0.010 -1.863 1.712 1.172 RESID 28 (R): -3.213 0.647 ----- -0.588 1.255 0.544 RESID 29 (P): ----- 0.305 ----- -0.024 -1.121 ----- RESID 30 (K): 2.072 -0.262 0.147 2.325 -0.655 0.273 RESID 31 (L): -5.060 -0.090 ----- 1.269 -0.313 -0.346 RESID 32 (P): ----- -0.102 ----- 1.561 0.594 ----- RESID 33 (L): -5.202 -0.400 -0.389 0.691 -1.019 -0.877 RESID 34 (L): -0.247 -0.411 -0.798 -0.261 0.044 -0.379 RESID 35 (K): -2.139 -0.128 1.102 1.618 0.916 -0.051 RESID 36 (I): -0.272 -0.223 -1.483 1.535 1.254 -0.733 RESID 37 (L): -3.916 0.083 1.175 0.072 -1.506 -0.016 RESID 38 (H): -0.206 0.517 2.042 -1.624 0.891 0.343 RESID 39 (A): 2.303 0.119 0.095 0.928 -0.453 -0.138 RESID 40 (A): -0.763 0.099 -1.582 -0.941 1.797 -0.362 RESID 41 (G): -0.264 ----- 0.161 0.159 ----- -0.035 RESID 42 (A): 0.661 -0.687 0.501 1.107 -1.283 0.007 RESID 43 (Q): 0.048 0.729 0.718 -0.784 1.072 0.200 RESID 44 (G): -4.468 ----- -0.453 -0.050 ----- 0.461 RESID 45 (E): -9.335 0.826 -0.756 0.600 4.263 -0.477 RESID 46 (M): -4.958 0.720 0.749 -0.602 1.598 -0.052 RESID 47 (F): -1.708 0.175 1.173 2.747 6.545 0.798 RESID 48 (T): -1.683 0.528 0.750 0.457 0.648 0.959 RESID 49 (V): 0.528 -0.221 0.191 1.342 -0.637 0.229 RESID 50 (K): -0.236 -0.031 1.107 -0.116 0.943 -0.412 RESID 51 (E): -0.321 -0.151 -0.467 1.078 1.766 0.095 RESID 52 (V): -2.222 -0.271 -0.974 1.134 -0.399 -0.472 RESID 53 (M): -2.157 0.099 0.301 0.518 1.725 -0.294 RESID 54 (H): -1.827 0.101 0.963 0.101 -0.106 0.304 RESID 55 (Y): -1.153 -0.233 ----- 2.297 1.317 -0.085 RESID 56 (L): 0.400 -0.173 ----- -0.051 0.915 0.134 RESID 57 (G): -1.609 ----- ----- -0.102 ----- -0.907 RESID 58 (Q): -3.285 -0.091 ----- -0.342 0.298 -0.292 RESID 59 (Y): -0.470 -0.366 -1.407 0.541 0.119 0.034 RESID 60 (I): -3.221 -0.337 -0.239 -0.214 0.639 -1.089 RESID 61 (M): -2.949 0.354 2.099 -0.797 -0.651 -0.293 RESID 62 (V): 2.375 0.118 0.834 0.695 0.088 0.795 RESID 63 (K): -1.581 -0.093 -1.159 0.303 -1.089 -0.193 RESID 64 (Q): 1.766 -0.556 -0.104 0.671 0.301 -0.494 RESID 65 (L): -5.860 -0.207 0.404 0.775 1.426 -0.228 RESID 66 (Y): -1.713 0.169 0.328 -0.530 -1.016 -0.475 RESID 67 (D): 1.223 -0.397 -0.072 0.859 -0.521 0.105 RESID 68 (Q): -0.554 -0.284 0.414 0.819 0.421 -0.118 RESID 69 (Q): -4.021 -0.106 -0.551 0.428 -0.535 -0.149 RESID 70 (E): 0.148 -0.083 -0.532 -0.112 1.126 -0.489 RESID 71 (Q): 0.012 0.178 -2.434 1.818 -0.753 0.337 RESID 72 (H): -2.723 -0.346 1.340 0.774 1.258 -0.757 RESID 73 (M): -1.279 -0.095 0.231 -0.777 -2.708 0.210 RESID 74 (V): -3.099 -0.312 0.432 0.809 0.532 -0.158 RESID 75 (Y): 1.544 -0.306 -1.539 1.003 0.149 -0.613 RESID 76 (C): -6.075 0.181 -2.573 -3.267 3.211 -0.297 RESID 77 (G): 0.510 ----- -0.356 0.166 ----- 0.737 RESID 78 (G): 5.820 ----- -0.471 1.385 ----- 0.794 RESID 79 (D): -1.789 -0.041 -0.367 -0.358 3.280 -0.072 RESID 80 (L): 1.442 -0.090 1.001 0.833 0.343 -0.346 RESID 81 (L): -1.258 -0.231 0.079 0.430 1.255 0.742 RESID 82 (G): -0.913 ----- 0.515 0.763 ----- -0.252 RESID 83 (E): -0.329 -0.088 -0.035 -0.136 0.095 -0.585 RESID 84 (L): -1.566 -0.071 -0.426 0.038 0.525 -0.418 RESID 85 (L): 1.324 -0.415 -0.041 0.148 1.673 -0.029 RESID 86 (G): 0.544 ----- -0.183 1.207 ----- -0.032 RESID 87 (R): -6.650 0.031 -0.779 -0.859 1.980 -0.085 RESID 88 (Q): -5.942 -0.285 1.139 -0.274 0.431 -0.058 RESID 89 (S): -0.075 0.511 0.007 0.616 0.785 0.148 RESID 90 (F): -2.452 -0.190 2.530 0.565 -0.170 0.909 RESID 91 (S): -1.744 0.411 ----- -0.812 0.229 0.244 RESID 92 (V): -5.048 0.018 ----- -0.048 -1.013 -0.003 RESID 93 (K): -0.026 -0.412 0.876 0.868 -0.118 0.646 RESID 94 (D): -5.180 -0.042 ----- 0.012 -0.637 -0.457 RESID 95 (P): ----- -0.310 ----- 0.628 1.484 ----- RESID 96 (S): 1.589 0.099 ----- 0.869 0.781 0.128 RESID 97 (P): ----- -0.020 ----- 0.625 0.030 ----- RESID 98 (L): -2.703 -0.265 ----- -0.818 -0.267 -0.337 RESID 99 (Y): -0.719 0.103 0.842 0.212 -0.713 -1.215 RESID 100 (D): -0.075 0.005 -0.567 0.618 0.188 0.395 RESID 101 (M): 0.005 -0.122 2.219 0.789 -0.598 -0.646 RESID 102 (L): 1.223 -0.129 -0.753 1.089 0.124 0.256 RESID 103 (R): 2.278 -0.082 1.369 0.832 -0.049 -0.121 RESID 104 (K): -1.108 -0.147 1.242 0.671 1.098 -0.260 RESID 105 (N): -3.895 -0.012 -3.099 -0.150 2.209 -0.061 RESID 106 (L): -0.953 0.213 -3.077 -1.311 0.891 -0.750 RESID 107 (V): 4.653 0.119 0.713 -0.004 4.464 0.198 RESID 108 (T): 6.395 0.474 0.644 -0.202 1.996 0.620 RESID 109 (L): 2.577 -0.025 1.075 0.606 -0.055 0.388 RESID 110 (A): -0.921 -0.191 1.099 0.694 -1.414 0.091 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 83 Average Difference: 1.277 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 94 Average Difference: 0.019 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 72 Average Difference: -0.074 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 87 Average Difference: -0.319 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 1.548 ppm Count: 80 Average Difference: -0.580 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 83 Average Difference: 0.049 +/- 0.475 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.640 -0.971 RESID 24 (I): HA 4.147 4.147 4.110 0.037 RESID 24 (I): C 175.650 175.650 175.850 -0.200 RESID 24 (I): CA 61.342 61.342 61.250 0.092 RESID 24 (I): CB 38.977 38.977 36.791 2.186 RESID 24 (I): H 8.122 8.122 8.211 -0.089 RESID 25 (N): N 121.886 121.886 125.795 -3.909 RESID 25 (N): HA 4.702 4.702 5.023 -0.321 RESID 25 (N): C 174.775 174.775 173.685 1.090 RESID 25 (N): CA 53.730 53.730 51.876 1.854 RESID 25 (N): CB 39.301 39.301 41.260 -1.959 RESID 25 (N): H 8.436 8.436 8.284 0.152 RESID 26 (Q): N 118.706 118.706 119.528 -0.822 RESID 26 (Q): HA 4.582 4.582 4.249 0.333 RESID 26 (Q): C 175.291 175.291 174.548 0.743 RESID 26 (Q): CA 55.640 55.640 56.382 -0.742 RESID 26 (Q): CB 32.218 32.218 28.927 3.291 RESID 26 (Q): H 8.208 8.208 8.471 -0.263 RESID 27 (V): N 113.658 113.658 121.874 -8.216 RESID 27 (V): HA 4.876 4.876 4.400 0.476 RESID 27 (V): C 173.900 173.900 174.013 -0.113 RESID 27 (V): CA 59.116 59.116 61.257 -2.141 RESID 27 (V): CB 36.014 36.014 34.736 1.278 RESID 27 (V): H 9.401 9.401 8.306 1.095 RESID 28 (R): N 121.535 121.535 124.186 -2.651 RESID 28 (R): HA 5.457 5.457 4.815 0.642 RESID 28 (R): CA 52.571 52.571 53.499 -0.928 RESID 28 (R): CB 33.652 33.652 32.997 0.655 RESID 28 (R): H 8.904 8.904 8.537 0.367 RESID 29 (P): HA 5.009 5.009 4.893 0.116 RESID 29 (P): CA 61.940 61.940 61.857 0.083 RESID 29 (P): CB 32.254 32.254 33.687 -1.433 RESID 30 (K): N 121.258 121.258 118.356 2.902 RESID 30 (K): HA 4.201 4.201 4.494 -0.293 RESID 30 (K): C 177.557 177.557 176.504 1.053 RESID 30 (K): CA 57.385 57.385 55.220 2.165 RESID 30 (K): CB 33.850 33.850 33.997 -0.147 RESID 30 (K): H 8.477 8.477 8.043 0.434 RESID 31 (L): N 121.577 121.577 126.478 -4.901 RESID 31 (L): HA 4.062 4.062 4.257 -0.195 RESID 31 (L): CA 60.196 60.196 59.079 1.117 RESID 31 (L): CB 39.775 39.775 40.032 -0.258 RESID 31 (L): H 8.599 8.599 8.762 -0.163 RESID 32 (P): HA 4.137 4.137 4.244 -0.107 RESID 32 (P): CA 66.485 66.485 64.940 1.545 RESID 32 (P): CB 31.586 31.586 31.022 0.564 RESID 33 (L): N 113.299 113.299 117.362 -4.063 RESID 33 (L): HA 3.975 3.975 4.350 -0.375 RESID 33 (L): C 177.726 177.726 178.101 -0.375 RESID 33 (L): CA 56.140 56.140 54.941 1.199 RESID 33 (L): CB 41.830 41.830 42.896 -1.066 RESID 33 (L): H 6.610 6.610 7.498 -0.888 RESID 34 (L): N 121.730 121.730 122.574 -0.844 RESID 34 (L): HA 3.396 3.396 3.813 -0.417 RESID 34 (L): C 177.467 177.467 178.382 -0.915 RESID 34 (L): CA 58.261 58.261 58.815 -0.554 RESID 34 (L): CB 41.836 41.836 41.788 0.047 RESID 34 (L): H 8.411 8.411 8.858 -0.447 RESID 35 (K): N 114.927 114.927 116.693 -1.766 RESID 35 (K): HA 3.804 3.804 4.013 -0.209 RESID 35 (K): C 180.207 180.207 179.163 1.044 RESID 35 (K): CA 60.140 60.140 57.751 2.389 RESID 35 (K): CB 32.569 32.569 31.408 1.161 RESID 35 (K): H 7.964 7.964 8.072 -0.108 RESID 36 (I): N 119.935 119.935 120.370 -0.435 RESID 36 (I): HA 3.303 3.303 3.477 -0.174 RESID 36 (I): C 176.418 176.418 177.800 -1.382 RESID 36 (I): CA 64.484 64.484 62.964 1.520 RESID 36 (I): CB 37.629 37.629 36.420 1.209 RESID 36 (I): H 6.739 6.739 7.397 -0.658 RESID 37 (L): N 116.682 116.682 120.936 -4.254 RESID 37 (L): HA 3.528 3.528 3.422 0.106 RESID 37 (L): C 180.263 180.263 178.983 1.280 RESID 37 (L): CA 58.225 58.225 58.280 -0.055 RESID 37 (L): CB 39.142 39.142 40.706 -1.564 RESID 37 (L): H 7.633 7.633 7.839 -0.206 RESID 38 (H): N 117.463 117.463 117.880 -0.417 RESID 38 (H): HA 4.682 4.682 4.102 0.580 RESID 38 (H): C 179.936 179.936 177.829 2.107 RESID 38 (H): CA 57.291 57.291 59.087 -1.796 RESID 38 (H): CB 30.732 30.732 29.890 0.842 RESID 38 (H): H 8.932 8.932 8.606 0.326 RESID 39 (A): N 124.102 124.102 121.554 2.548 RESID 39 (A): HA 4.251 4.251 4.096 0.155 RESID 39 (A): C 178.764 178.764 178.814 -0.050 RESID 39 (A): CA 55.123 55.123 54.509 0.614 RESID 39 (A): CB 18.111 18.111 18.498 -0.387 RESID 39 (A): H 7.951 7.951 8.184 -0.233 RESID 40 (A): N 118.164 118.164 118.053 0.111 RESID 40 (A): HA 4.421 4.421 4.309 0.112 RESID 40 (A): C 176.261 176.261 177.494 -1.233 RESID 40 (A): CA 52.136 52.136 52.947 -0.811 RESID 40 (A): CB 21.112 21.112 19.178 1.934 RESID 40 (A): H 7.647 7.647 8.077 -0.430 RESID 41 (G): N 103.894 103.894 104.373 -0.479 RESID 41 (G): C 174.412 174.412 174.240 0.172 RESID 41 (G): CA 44.854 44.854 44.560 0.294 RESID 41 (G): H 7.677 7.677 7.765 -0.088 RESID 42 (A): N 123.549 123.549 122.088 1.461 RESID 42 (A): HA 3.630 3.630 4.306 -0.676 RESID 42 (A): C 175.956 175.956 175.362 0.594 RESID 42 (A): CA 52.680 52.680 51.603 1.077 RESID 42 (A): CB 19.233 19.233 19.872 -0.639 RESID 42 (A): H 7.559 7.559 7.596 -0.037 RESID 43 (Q): N 117.516 117.516 118.449 -0.933 RESID 43 (Q): HA 4.378 4.378 3.978 0.400 RESID 43 (Q): C 175.528 175.528 175.552 -0.024 RESID 43 (Q): CA 54.619 54.619 55.230 -0.611 RESID 43 (Q): CB 32.196 32.196 30.850 1.346 RESID 43 (Q): H 8.531 8.531 8.455 0.076 RESID 44 (G): N 108.084 108.084 111.621 -3.537 RESID 44 (G): C 174.073 174.073 174.021 0.052 RESID 44 (G): CA 44.623 44.623 45.172 -0.549 RESID 44 (G): H 8.535 8.535 8.477 0.058 RESID 45 (E): N 114.485 114.485 118.249 -3.764 RESID 45 (E): HA 4.610 4.610 4.157 0.453 RESID 45 (E): C 174.007 174.007 174.778 -0.771 RESID 45 (E): CA 56.850 56.850 55.947 0.903 RESID 45 (E): CB 33.035 33.035 30.094 2.941 RESID 45 (E): H 8.293 8.293 8.534 -0.241 RESID 46 (M): N 115.370 115.370 120.251 -4.881 RESID 46 (M): HA 5.047 5.047 4.274 0.773 RESID 46 (M): C 174.637 174.637 174.154 0.483 RESID 46 (M): CA 54.239 54.239 54.709 -0.470 RESID 46 (M): CB 35.727 35.727 33.875 1.852 RESID 46 (M): H 6.871 6.871 7.138 -0.267 RESID 47 (F): N 118.922 118.922 121.880 -2.958 RESID 47 (F): HA 5.104 5.104 4.931 0.173 RESID 47 (F): C 175.742 175.742 174.421 1.321 RESID 47 (F): CA 57.365 57.365 55.525 1.840 RESID 47 (F): CB 46.882 46.882 40.483 6.399 RESID 47 (F): H 8.611 8.611 7.983 0.628 RESID 48 (T): N 110.603 110.603 112.126 -1.523 RESID 48 (T): HA 4.982 4.982 4.425 0.557 RESID 48 (T): C 176.666 176.666 176.014 0.652 RESID 48 (T): CA 61.021 61.021 60.135 0.886 RESID 48 (T): CB 71.136 71.136 70.569 0.567 RESID 48 (T): H 9.113 9.113 8.051 1.062 RESID 49 (V): N 121.595 121.595 121.874 -0.279 RESID 49 (V): HA 3.393 3.393 3.700 -0.307 RESID 49 (V): C 177.726 177.726 177.411 0.315 RESID 49 (V): CA 68.209 68.209 66.700 1.509 RESID 49 (V): CB 31.361 31.361 32.040 -0.679 RESID 49 (V): H 9.074 9.074 8.976 0.098 RESID 50 (K): N 118.504 118.504 117.953 0.551 RESID 50 (K): HA 3.959 3.959 3.969 -0.010 RESID 50 (K): C 180.060 180.060 178.864 1.196 RESID 50 (K): CA 59.920 59.920 60.013 -0.093 RESID 50 (K): CB 32.807 32.807 31.742 1.065 RESID 50 (K): H 8.131 8.131 8.473 -0.342 RESID 51 (E): N 119.547 119.547 119.325 0.222 RESID 51 (E): HA 4.038 4.038 4.155 -0.117 RESID 51 (E): C 178.583 178.583 178.881 -0.298 RESID 51 (E): CA 59.856 59.856 58.543 1.313 RESID 51 (E): CB 31.402 31.402 29.701 1.701 RESID 51 (E): H 7.882 7.882 7.803 0.079 RESID 52 (V): N 119.078 119.078 121.648 -2.570 RESID 52 (V): HA 3.254 3.254 3.627 -0.373 RESID 52 (V): C 177.546 177.546 178.485 -0.939 RESID 52 (V): CA 67.861 67.861 66.985 0.876 RESID 52 (V): CB 31.231 31.231 31.780 -0.549 RESID 52 (V): H 8.258 8.258 8.787 -0.529 RESID 53 (M): N 114.606 114.606 116.465 -1.859 RESID 53 (M): HA 4.231 4.231 4.163 0.068 RESID 53 (M): C 178.640 178.640 178.521 0.119 RESID 53 (M): CA 57.902 57.902 56.966 0.936 RESID 53 (M): CB 32.640 32.640 30.836 1.804 RESID 53 (M): H 8.201 8.201 8.408 -0.207 RESID 54 (H): N 118.707 118.707 121.189 -2.482 RESID 54 (H): HA 4.146 4.146 4.095 0.051 RESID 54 (H): C 178.531 178.531 177.391 1.140 RESID 54 (H): CA 60.012 60.012 60.844 -0.832 RESID 54 (H): CB 30.160 30.160 29.666 0.494 RESID 54 (H): H 8.122 8.122 7.686 0.436 RESID 55 (Y): N 116.875 116.875 118.179 -1.304 RESID 55 (Y): HA 3.868 3.868 4.105 -0.237 RESID 55 (Y): CA 63.737 63.737 61.384 2.353 RESID 55 (Y): CB 39.034 39.034 37.653 1.381 RESID 55 (Y): H 8.480 8.480 8.519 -0.039 RESID 56 (L): N 120.976 120.976 120.200 0.776 RESID 56 (L): HA 3.831 3.831 3.885 -0.054 RESID 56 (L): CA 58.363 58.363 57.945 0.418 RESID 56 (L): CB 42.392 42.392 41.455 0.937 RESID 56 (L): H 8.452 8.452 8.546 -0.094 RESID 57 (G): N 105.050 105.050 106.732 -1.682 RESID 57 (G): CA 47.146 47.146 46.979 0.167 RESID 57 (G): H 7.710 7.710 8.437 -0.727 RESID 58 (Q): N 119.017 119.017 122.078 -3.061 RESID 58 (Q): HA 3.827 3.827 3.806 0.021 RESID 58 (Q): CA 58.678 58.678 59.232 -0.554 RESID 58 (Q): CB 28.875 28.875 28.523 0.352 RESID 58 (Q): H 7.649 7.649 8.168 -0.519 RESID 59 (Y): N 120.995 120.995 121.168 -0.173 RESID 59 (Y): HA 3.804 3.804 4.163 -0.359 RESID 59 (Y): C 176.215 176.215 177.842 -1.627 RESID 59 (Y): CA 62.565 62.565 62.079 0.486 RESID 59 (Y): CB 38.603 38.603 38.511 0.091 RESID 59 (Y): H 8.500 8.500 8.479 0.021 RESID 60 (I): N 116.781 116.781 119.933 -3.152 RESID 60 (I): HA 3.275 3.275 3.594 -0.319 RESID 60 (I): C 177.952 177.952 178.181 -0.229 RESID 60 (I): CA 65.670 65.670 65.924 -0.254 RESID 60 (I): CB 38.558 38.558 37.920 0.638 RESID 60 (I): H 7.612 7.612 8.473 -0.861 RESID 61 (M): N 115.626 115.626 118.078 -2.452 RESID 61 (M): HA 4.529 4.529 4.115 0.414 RESID 61 (M): C 180.579 180.579 178.996 1.583 RESID 61 (M): CA 57.662 57.662 57.587 0.076 RESID 61 (M): CB 31.449 31.449 31.419 0.030 RESID 61 (M): H 7.717 7.717 8.039 -0.322 RESID 62 (V): N 120.907 120.907 119.297 1.610 RESID 62 (V): HA 3.829 3.829 3.788 0.041 RESID 62 (V): C 178.786 178.786 177.898 0.888 RESID 62 (V): CA 66.001 66.001 65.492 0.509 RESID 62 (V): CB 31.983 31.983 31.798 0.185 RESID 62 (V): H 9.021 9.021 8.428 0.593 RESID 63 (K): N 116.704 116.704 118.879 -2.175 RESID 63 (K): HA 4.057 4.057 4.214 -0.157 RESID 63 (K): C 174.784 174.784 175.648 -0.864 RESID 63 (K): CA 56.083 56.083 55.807 0.276 RESID 63 (K): CB 31.332 31.332 32.597 -1.265 RESID 63 (K): H 7.824 7.824 7.981 -0.157 RESID 64 (Q): N 115.371 115.371 114.108 1.263 RESID 64 (Q): HA 3.621 3.621 4.200 -0.579 RESID 64 (Q): C 175.550 175.550 175.498 0.052 RESID 64 (Q): CA 56.979 56.979 56.412 0.567 RESID 64 (Q): CB 26.248 26.248 25.857 0.391 RESID 64 (Q): H 7.653 7.653 8.086 -0.433 RESID 65 (L): N 115.332 115.332 120.741 -5.409 RESID 65 (L): HA 4.435 4.435 4.675 -0.240 RESID 65 (L): C 175.979 175.979 175.593 0.386 RESID 65 (L): CA 54.601 54.601 54.072 0.529 RESID 65 (L): CB 41.936 41.936 41.051 0.885 RESID 65 (L): H 8.059 8.059 8.219 -0.160 RESID 66 (Y): N 113.240 113.240 115.005 -1.765 RESID 66 (Y): HA 5.260 5.260 5.131 0.129 RESID 66 (Y): C 174.107 174.107 173.816 0.291 RESID 66 (Y): CA 54.674 54.674 55.019 -0.345 RESID 66 (Y): CB 39.759 39.759 40.972 -1.213 RESID 66 (Y): H 6.845 6.845 7.229 -0.384 RESID 67 (D): N 122.255 122.255 121.449 0.806 RESID 67 (D): HA 4.435 4.435 4.824 -0.389 RESID 67 (D): C 176.779 176.779 176.915 -0.136 RESID 67 (D): CA 53.786 53.786 52.949 0.837 RESID 67 (D): CB 43.359 43.359 43.659 -0.300 RESID 67 (D): H 8.341 8.341 8.263 0.078 RESID 68 (Q): N 123.090 123.090 124.276 -1.186 RESID 68 (Q): HA 3.881 3.881 4.152 -0.271 RESID 68 (Q): C 177.122 177.122 176.136 0.986 RESID 68 (Q): CA 58.889 58.889 57.756 1.133 RESID 68 (Q): CB 29.065 29.065 28.077 0.988 RESID 68 (Q): H 8.552 8.552 8.723 -0.171 RESID 69 (Q): N 115.295 115.295 119.199 -3.904 RESID 69 (Q): HA 4.339 4.339 4.435 -0.096 RESID 69 (Q): C 176.272 176.272 176.703 -0.431 RESID 69 (Q): CA 56.935 56.935 56.457 0.478 RESID 69 (Q): CB 29.916 29.916 30.539 -0.623 RESID 69 (Q): H 8.347 8.347 8.634 -0.287 RESID 70 (E): N 122.341 122.341 122.566 -0.225 RESID 70 (E): HA 4.491 4.491 4.279 0.212 RESID 70 (E): C 175.832 175.832 176.398 -0.566 RESID 70 (E): CA 55.086 55.086 54.879 0.207 RESID 70 (E): CB 29.538 29.538 28.050 1.488 RESID 70 (E): H 8.237 8.237 8.664 -0.427 RESID 71 (Q): N 119.185 119.185 118.475 0.710 RESID 71 (Q): HA 4.501 4.501 4.359 0.142 RESID 71 (Q): C 173.848 173.848 176.260 -2.412 RESID 71 (Q): CA 59.800 59.800 58.024 1.776 RESID 71 (Q): CB 28.182 28.182 28.879 -0.697 RESID 71 (Q): H 8.206 8.206 7.443 0.763 RESID 72 (H): N 109.549 109.549 111.545 -1.996 RESID 72 (H): HA 4.180 4.180 4.546 -0.366 RESID 72 (H): C 175.790 175.790 174.604 1.186 RESID 72 (H): CA 56.281 56.281 54.164 2.117 RESID 72 (H): CB 31.075 31.075 29.170 1.905 RESID 72 (H): H 7.383 7.383 7.601 -0.218 RESID 73 (M): N 119.174 119.174 121.171 -1.997 RESID 73 (M): HA 4.570 4.570 4.788 -0.218 RESID 73 (M): C 174.242 174.242 174.212 0.030 RESID 73 (M): CA 53.027 53.027 53.971 -0.944 RESID 73 (M): CB 31.709 31.709 34.201 -2.492 RESID 73 (M): H 7.655 7.655 7.761 -0.106 RESID 74 (V): N 122.522 122.522 126.534 -4.012 RESID 74 (V): HA 3.923 3.923 4.201 -0.278 RESID 74 (V): C 174.851 174.851 174.556 0.295 RESID 74 (V): CA 61.394 61.394 61.395 -0.001 RESID 74 (V): CB 32.787 32.787 32.213 0.574 RESID 74 (V): H 8.443 8.443 8.689 -0.246 RESID 75 (Y): N 125.773 125.773 124.932 0.841 RESID 75 (Y): HA 4.752 4.752 5.097 -0.345 RESID 75 (Y): C 174.923 174.923 176.648 -1.725 RESID 75 (Y): CA 57.812 57.812 56.723 1.089 RESID 75 (Y): CB 38.633 38.633 38.564 0.069 RESID 75 (Y): H 8.256 8.256 8.965 -0.709 RESID 76 (C): N 116.702 116.702 122.717 -6.015 RESID 76 (C): HA 4.747 4.747 4.765 -0.018 RESID 76 (C): C 174.231 174.231 176.634 -2.403 RESID 76 (C): CA 56.103 56.103 59.147 -3.044 RESID 76 (C): CB 29.589 29.589 25.703 3.886 RESID 76 (C): H 8.266 8.266 8.734 -0.468 RESID 77 (G): N 111.675 111.675 110.420 1.255 RESID 77 (G): C 174.662 174.662 174.722 -0.060 RESID 77 (G): CA 47.149 47.149 47.029 0.120 RESID 77 (G): H 8.483 8.483 7.719 0.764 RESID 78 (G): N 113.022 113.022 107.685 5.337 RESID 78 (G): C 172.811 172.811 173.590 -0.779 RESID 78 (G): CA 45.752 45.752 44.170 1.582 RESID 78 (G): H 8.892 8.892 8.029 0.863 RESID 79 (D): N 119.457 119.457 121.564 -2.107 RESID 79 (D): HA 4.892 4.892 4.972 -0.080 RESID 79 (D): C 176.302 176.302 176.806 -0.504 RESID 79 (D): CA 53.047 53.047 53.590 -0.543 RESID 79 (D): CB 47.271 47.271 43.885 3.386 RESID 79 (D): H 7.795 7.795 7.956 -0.161 RESID 80 (L): N 128.421 128.421 124.125 4.296 RESID 80 (L): HA 4.064 4.064 4.100 -0.036 RESID 80 (L): C 179.059 179.059 178.813 0.246 RESID 80 (L): CA 58.523 58.523 58.672 -0.149 RESID 80 (L): CB 42.647 42.647 41.980 0.667 RESID 80 (L): H 8.549 8.549 8.893 -0.344 RESID 81 (L): N 118.678 118.678 119.263 -0.585 RESID 81 (L): HA 3.867 3.867 4.044 -0.177 RESID 81 (L): C 178.542 178.542 178.780 -0.238 RESID 81 (L): CA 58.526 58.526 58.051 0.475 RESID 81 (L): CB 42.649 42.649 41.369 1.280 RESID 81 (L): H 9.974 9.974 8.254 1.720 RESID 82 (G): N 105.642 105.642 106.365 -0.723 RESID 82 (G): C 176.907 176.907 176.365 0.542 RESID 82 (G): CA 47.993 47.993 47.099 0.894 RESID 82 (G): H 7.543 7.543 7.946 -0.403 RESID 83 (E): N 121.762 121.762 122.517 -0.755 RESID 83 (E): HA 3.982 3.982 4.087 -0.105 RESID 83 (E): C 179.215 179.215 179.333 -0.118 RESID 83 (E): CA 59.161 59.161 59.446 -0.285 RESID 83 (E): CB 29.471 29.471 29.437 0.034 RESID 83 (E): H 7.537 7.537 8.199 -0.662 RESID 84 (L): N 118.478 118.478 118.212 0.266 RESID 84 (L): HA 4.024 4.024 4.120 -0.096 RESID 84 (L): C 178.842 178.842 178.824 0.018 RESID 84 (L): CA 57.475 57.475 56.848 0.627 RESID 84 (L): CB 42.392 42.392 41.685 0.707 RESID 84 (L): H 7.717 7.717 8.200 -0.483 RESID 85 (L): N 115.268 115.268 113.355 1.913 RESID 85 (L): HA 3.777 3.777 4.178 -0.401 RESID 85 (L): C 177.773 177.773 177.994 -0.221 RESID 85 (L): CA 56.375 56.375 56.134 0.241 RESID 85 (L): CB 43.893 43.893 42.652 1.241 RESID 85 (L): H 8.091 8.091 7.918 0.173 RESID 86 (G): N 107.339 107.339 106.820 0.519 RESID 86 (G): C 174.143 174.143 174.274 -0.131 RESID 86 (G): CA 46.315 46.315 44.931 1.384 RESID 86 (G): H 7.993 7.993 8.178 -0.185 RESID 87 (R): N 113.292 113.292 120.085 -6.793 RESID 87 (R): HA 4.654 4.654 4.620 0.034 RESID 87 (R): C 174.720 174.720 175.424 -0.704 RESID 87 (R): CA 54.160 54.160 55.030 -0.870 RESID 87 (R): CB 34.456 34.456 32.363 2.093 RESID 87 (R): H 7.407 7.407 7.524 -0.117 RESID 88 (Q): N 116.042 116.042 121.945 -5.903 RESID 88 (Q): HA 4.046 4.046 4.344 -0.298 RESID 88 (Q): C 175.946 175.946 174.851 1.095 RESID 88 (Q): CA 57.175 57.175 57.327 -0.152 RESID 88 (Q): CB 29.790 29.790 29.373 0.417 RESID 88 (Q): H 8.660 8.660 8.718 -0.058 RESID 89 (S): N 110.533 110.533 110.096 0.437 RESID 89 (S): HA 5.431 5.431 4.963 0.468 RESID 89 (S): C 173.062 173.062 173.273 -0.211 RESID 89 (S): CA 57.019 57.019 55.884 1.135 RESID 89 (S): CB 66.577 66.577 65.982 0.595 RESID 89 (S): H 7.620 7.620 7.430 0.190 RESID 90 (F): N 115.219 115.219 117.127 -1.908 RESID 90 (F): HA 4.695 4.695 4.919 -0.224 RESID 90 (F): C 175.233 175.233 172.716 2.517 RESID 90 (F): CA 57.095 57.095 56.950 0.145 RESID 90 (F): CB 40.346 40.346 40.494 -0.148 RESID 90 (F): H 8.557 8.557 7.897 0.660 RESID 91 (S): N 113.681 113.681 114.401 -0.720 RESID 91 (S): HA 5.391 5.391 5.264 0.127 RESID 91 (S): CA 54.564 54.564 54.532 0.032 RESID 91 (S): CB 65.366 65.366 65.903 -0.537 RESID 91 (S): H 9.006 9.006 8.127 0.879 RESID 92 (V): N 121.388 121.388 120.540 0.848 RESID 92 (V): HA 3.943 3.943 4.058 -0.115 RESID 92 (V): CA 64.195 64.195 64.883 -0.688 RESID 92 (V): CB 31.231 31.231 31.299 -0.067 RESID 92 (V): H 8.983 8.983 8.632 0.351 RESID 93 (K): N 116.161 116.161 118.376 -2.215 RESID 93 (K): HA 3.983 3.983 4.480 -0.497 RESID 93 (K): C 177.088 177.088 176.309 0.779 RESID 93 (K): CA 57.181 57.181 55.997 1.184 RESID 93 (K): CB 32.124 32.124 32.549 -0.425 RESID 93 (K): H 8.078 8.078 7.728 0.350 RESID 94 (D): N 115.406 115.406 119.054 -3.648 RESID 94 (D): HA 4.949 4.949 5.082 -0.133 RESID 94 (D): CA 51.557 51.557 51.994 -0.437 RESID 94 (D): CB 41.445 41.445 41.695 -0.250 RESID 94 (D): H 7.385 7.385 7.876 -0.491 RESID 95 (P): HA 4.437 4.437 4.623 -0.186 RESID 95 (P): CA 63.889 63.889 63.516 0.373 RESID 95 (P): CB 32.760 32.760 32.257 0.503 RESID 96 (S): N 118.819 118.819 117.015 1.804 RESID 96 (S): HA 4.220 4.220 4.363 -0.143 RESID 96 (S): CA 64.406 64.406 64.217 0.189 RESID 96 (S): CB 61.862 61.862 60.856 1.006 RESID 96 (S): H 8.104 8.104 8.724 -0.620 RESID 97 (P): HA 4.349 4.349 4.380 -0.031 RESID 97 (P): CA 65.911 65.911 65.130 0.781 RESID 97 (P): CB 31.495 31.495 31.341 0.154 RESID 98 (L): N 118.063 118.063 121.086 -3.023 RESID 98 (L): HA 3.603 3.603 3.727 -0.124 RESID 98 (L): CA 57.101 57.101 57.932 -0.831 RESID 98 (L): CB 41.396 41.396 41.453 -0.057 RESID 98 (L): H 7.087 7.087 7.327 -0.240 RESID 99 (Y): N 118.063 118.063 118.133 -0.070 RESID 99 (Y): HA 4.144 4.144 4.009 0.135 RESID 99 (Y): C 178.914 178.914 178.020 0.894 RESID 99 (Y): CA 61.268 61.268 62.347 -1.079 RESID 99 (Y): CB 36.968 36.968 37.800 -0.832 RESID 99 (Y): H 7.594 7.594 8.252 -0.658 RESID 100 (D): N 119.682 119.682 119.819 -0.137 RESID 100 (D): HA 4.326 4.326 4.301 0.025 RESID 100 (D): C 177.737 177.737 178.302 -0.565 RESID 100 (D): CA 57.875 57.875 57.413 0.461 RESID 100 (D): CB 41.088 41.088 40.935 0.153 RESID 100 (D): H 8.315 8.315 8.017 0.298 RESID 101 (M): N 118.784 118.784 118.068 0.716 RESID 101 (M): HA 3.969 3.969 4.094 -0.125 RESID 101 (M): C 180.080 180.080 177.941 2.139 RESID 101 (M): CA 59.420 59.420 58.781 0.639 RESID 101 (M): CB 31.642 31.642 32.391 -0.749 RESID 101 (M): H 7.245 7.245 7.826 -0.581 RESID 102 (L): N 121.572 121.572 120.623 0.949 RESID 102 (L): HA 3.701 3.701 3.887 -0.186 RESID 102 (L): C 178.566 178.566 179.317 -0.751 RESID 102 (L): CA 58.743 58.743 57.682 1.061 RESID 102 (L): CB 41.446 41.446 41.479 -0.033 RESID 102 (L): H 8.471 8.471 8.254 0.217 RESID 103 (R): N 117.180 117.180 116.480 0.700 RESID 103 (R): HA 3.970 3.970 4.126 -0.156 RESID 103 (R): C 178.818 178.818 177.561 1.257 RESID 103 (R): CA 59.503 59.503 58.523 0.980 RESID 103 (R): CB 30.216 30.216 30.260 -0.044 RESID 103 (R): H 7.933 7.933 7.945 -0.012 RESID 104 (K): N 114.206 114.206 115.910 -1.704 RESID 104 (K): HA 4.216 4.216 4.280 -0.064 RESID 104 (K): C 177.556 177.556 176.810 0.746 RESID 104 (K): CA 57.753 57.753 57.282 0.470 RESID 104 (K): CB 34.100 34.100 32.414 1.686 RESID 104 (K): H 7.171 7.171 7.343 -0.172 RESID 105 (N): N 114.097 114.097 117.253 -3.156 RESID 105 (N): HA 4.731 4.731 4.802 -0.071 RESID 105 (N): C 172.822 172.822 175.648 -2.826 RESID 105 (N): CA 54.843 54.843 54.380 0.463 RESID 105 (N): CB 42.341 42.341 41.005 1.335 RESID 105 (N): H 7.661 7.661 7.785 -0.124 RESID 106 (L): N 118.656 118.656 120.283 -1.627 RESID 106 (L): HA 4.671 4.671 4.497 0.174 RESID 106 (L): C 175.658 175.658 177.355 -1.697 RESID 106 (L): CA 54.158 54.158 55.162 -1.004 RESID 106 (L): CB 43.610 43.610 42.842 0.768 RESID 106 (L): H 7.440 7.440 8.348 -0.908 RESID 107 (V): N 122.765 122.765 117.338 5.427 RESID 107 (V): HA 4.214 4.214 4.083 0.131 RESID 107 (V): C 176.054 176.054 175.646 0.408 RESID 107 (V): CA 62.143 62.143 61.931 0.212 RESID 107 (V): CB 33.556 33.556 32.235 1.321 RESID 107 (V): H 8.158 8.158 8.364 -0.206 RESID 108 (T): N 120.921 120.921 117.514 3.407 RESID 108 (T): HA 4.332 4.332 4.278 0.054 RESID 108 (T): C 174.216 174.216 174.741 -0.525 RESID 108 (T): CA 62.726 62.726 63.689 -0.963 RESID 108 (T): CB 69.777 69.777 68.932 0.845 RESID 108 (T): H 8.524 8.524 8.259 0.265 RESID 109 (L): N 125.518 125.518 124.883 0.635 RESID 109 (L): HA 4.355 4.355 4.685 -0.330 RESID 109 (L): C 176.523 176.523 175.639 0.884 RESID 109 (L): CA 55.047 55.047 54.206 0.841 RESID 109 (L): CB 42.590 42.590 43.560 -0.970 RESID 109 (L): H 8.312 8.312 8.223 0.089 RESID 110 (A): N 125.099 125.099 124.126 0.973 RESID 110 (A): HA 4.366 4.366 4.730 -0.364 RESID 110 (A): C 176.847 176.847 175.880 0.967 RESID 110 (A): CA 52.628 52.628 52.165 0.463 RESID 110 (A): CB 19.706 19.706 20.666 -0.960 RESID 110 (A): H 8.257 8.257 8.227 0.030 N HA C CA CB H RESID 25 (N): -3.909 -0.321 1.090 1.854 -1.959 0.152 RESID 26 (Q): -0.822 0.333 0.743 -0.742 3.291 -0.263 RESID 27 (V): -8.216 0.476 -0.113 -2.141 1.278 1.095 RESID 28 (R): -2.651 0.642 ----- -0.928 0.655 0.367 RESID 29 (P): ----- 0.116 ----- 0.083 -1.433 ----- RESID 30 (K): 2.902 -0.293 1.053 2.165 -0.147 0.434 RESID 31 (L): -4.901 -0.195 ----- 1.117 -0.258 -0.163 RESID 32 (P): ----- -0.107 ----- 1.545 0.564 ----- RESID 33 (L): -4.063 -0.375 -0.375 1.199 -1.066 -0.888 RESID 34 (L): -0.844 -0.417 -0.915 -0.554 0.047 -0.447 RESID 35 (K): -1.766 -0.209 1.044 2.389 1.161 -0.108 RESID 36 (I): -0.435 -0.174 -1.382 1.520 1.209 -0.658 RESID 37 (L): -4.254 0.106 1.280 -0.055 -1.564 -0.206 RESID 38 (H): -0.417 0.580 2.107 -1.796 0.842 0.326 RESID 39 (A): 2.548 0.155 -0.050 0.614 -0.387 -0.233 RESID 40 (A): 0.111 0.112 -1.233 -0.811 1.934 -0.430 RESID 41 (G): -0.479 ----- 0.172 0.294 ----- -0.088 RESID 42 (A): 1.461 -0.676 0.594 1.077 -0.639 -0.037 RESID 43 (Q): -0.933 0.400 -0.024 -0.611 1.346 0.076 RESID 44 (G): -3.537 ----- 0.052 -0.549 ----- 0.058 RESID 45 (E): -3.764 0.453 -0.771 0.903 2.941 -0.241 RESID 46 (M): -4.881 0.773 0.483 -0.470 1.852 -0.267 RESID 47 (F): -2.958 0.173 1.321 1.840 6.399 0.628 RESID 48 (T): -1.523 0.557 0.652 0.886 0.567 1.062 RESID 49 (V): -0.279 -0.307 0.315 1.509 -0.679 0.098 RESID 50 (K): 0.551 -0.010 1.196 -0.093 1.065 -0.342 RESID 51 (E): 0.222 -0.117 -0.298 1.313 1.701 0.079 RESID 52 (V): -2.570 -0.373 -0.939 0.876 -0.549 -0.529 RESID 53 (M): -1.859 0.068 0.119 0.936 1.804 -0.207 RESID 54 (H): -2.482 0.051 1.140 -0.832 0.494 0.436 RESID 55 (Y): -1.304 -0.237 ----- 2.353 1.381 -0.039 RESID 56 (L): 0.776 -0.054 ----- 0.418 0.937 -0.094 RESID 57 (G): -1.682 ----- ----- 0.167 ----- -0.727 RESID 58 (Q): -3.061 0.021 ----- -0.554 0.352 -0.519 RESID 59 (Y): -0.173 -0.359 -1.627 0.486 0.091 0.021 RESID 60 (I): -3.152 -0.319 -0.229 -0.254 0.638 -0.861 RESID 61 (M): -2.452 0.414 1.583 0.076 0.030 -0.322 RESID 62 (V): 1.610 0.041 0.888 0.509 0.185 0.593 RESID 63 (K): -2.175 -0.157 -0.864 0.276 -1.265 -0.157 RESID 64 (Q): 1.263 -0.579 0.052 0.567 0.391 -0.433 RESID 65 (L): -5.409 -0.240 0.386 0.529 0.885 -0.160 RESID 66 (Y): -1.765 0.129 0.291 -0.345 -1.213 -0.384 RESID 67 (D): 0.806 -0.389 -0.136 0.837 -0.300 0.078 RESID 68 (Q): -1.186 -0.271 0.986 1.133 0.988 -0.171 RESID 69 (Q): -3.904 -0.096 -0.431 0.478 -0.623 -0.287 RESID 70 (E): -0.225 0.212 -0.566 0.207 1.488 -0.427 RESID 71 (Q): 0.710 0.142 -2.412 1.776 -0.697 0.763 RESID 72 (H): -1.996 -0.366 1.186 2.117 1.905 -0.218 RESID 73 (M): -1.997 -0.218 0.030 -0.944 -2.492 -0.106 RESID 74 (V): -4.012 -0.278 0.295 -0.001 0.574 -0.246 RESID 75 (Y): 0.841 -0.345 -1.725 1.089 0.069 -0.709 RESID 76 (C): -6.015 -0.018 -2.403 -3.044 3.886 -0.468 RESID 77 (G): 1.255 ----- -0.060 0.120 ----- 0.764 RESID 78 (G): 5.337 ----- -0.779 1.582 ----- 0.863 RESID 79 (D): -2.107 -0.080 -0.504 -0.543 3.386 -0.161 RESID 80 (L): 4.296 -0.036 0.246 -0.149 0.667 -0.344 RESID 81 (L): -0.585 -0.177 -0.238 0.475 1.280 1.720 RESID 82 (G): -0.723 ----- 0.542 0.894 ----- -0.403 RESID 83 (E): -0.755 -0.105 -0.118 -0.285 0.034 -0.662 RESID 84 (L): 0.266 -0.096 0.018 0.627 0.707 -0.483 RESID 85 (L): 1.913 -0.401 -0.221 0.241 1.241 0.173 RESID 86 (G): 0.519 ----- -0.131 1.384 ----- -0.185 RESID 87 (R): -6.793 0.034 -0.704 -0.870 2.093 -0.117 RESID 88 (Q): -5.903 -0.298 1.095 -0.152 0.417 -0.058 RESID 89 (S): 0.437 0.468 -0.211 1.135 0.595 0.190 RESID 90 (F): -1.908 -0.224 2.517 0.145 -0.148 0.660 RESID 91 (S): -0.720 0.127 ----- 0.032 -0.537 0.879 RESID 92 (V): 0.848 -0.115 ----- -0.688 -0.067 0.351 RESID 93 (K): -2.215 -0.497 0.779 1.184 -0.425 0.350 RESID 94 (D): -3.648 -0.133 ----- -0.437 -0.250 -0.491 RESID 95 (P): ----- -0.186 ----- 0.373 0.503 ----- RESID 96 (S): 1.804 -0.143 ----- 0.189 1.006 -0.620 RESID 97 (P): ----- -0.031 ----- 0.781 0.154 ----- RESID 98 (L): -3.023 -0.124 ----- -0.831 -0.057 -0.240 RESID 99 (Y): -0.070 0.135 0.894 -1.079 -0.832 -0.658 RESID 100 (D): -0.137 0.025 -0.565 0.461 0.153 0.298 RESID 101 (M): 0.716 -0.125 2.139 0.639 -0.749 -0.581 RESID 102 (L): 0.949 -0.186 -0.751 1.061 -0.033 0.217 RESID 103 (R): 0.700 -0.156 1.257 0.980 -0.044 -0.012 RESID 104 (K): -1.704 -0.064 0.746 0.470 1.686 -0.172 RESID 105 (N): -3.156 -0.071 -2.826 0.463 1.335 -0.124 RESID 106 (L): -1.627 0.174 -1.697 -1.004 0.768 -0.908 RESID 107 (V): 5.427 0.131 0.408 0.212 1.321 -0.206 RESID 108 (T): 3.407 0.054 -0.525 -0.963 0.845 0.265 RESID 109 (L): 0.635 -0.330 0.884 0.841 -0.970 0.089 RESID 110 (A): 0.973 -0.364 0.967 0.463 -0.960 0.030 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 83 Average Difference: 1.094 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 94 Average Difference: 0.050 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 72 Average Difference: -0.077 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 87 Average Difference: -0.325 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 80 Average Difference: -0.537 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 83 Average Difference: 0.058 +/- 0.482 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.184 -0.515 RESID 24 (I): HA 4.147 4.147 4.289 -0.142 RESID 24 (I): C 175.650 175.650 174.925 0.725 RESID 24 (I): CA 61.342 61.342 61.144 0.198 RESID 24 (I): CB 38.977 38.977 38.879 0.098 RESID 24 (I): H 8.122 8.122 7.837 0.285 RESID 25 (N): N 121.886 121.886 124.733 -2.847 RESID 25 (N): HA 4.702 4.702 5.061 -0.359 RESID 25 (N): C 174.775 174.775 173.616 1.159 RESID 25 (N): CA 53.730 53.730 51.898 1.832 RESID 25 (N): CB 39.301 39.301 41.456 -2.155 RESID 25 (N): H 8.436 8.436 8.614 -0.178 RESID 26 (Q): N 118.706 118.706 119.632 -0.926 RESID 26 (Q): HA 4.582 4.582 4.330 0.252 RESID 26 (Q): C 175.291 175.291 174.562 0.729 RESID 26 (Q): CA 55.640 55.640 56.065 -0.425 RESID 26 (Q): CB 32.218 32.218 29.151 3.067 RESID 26 (Q): H 8.208 8.208 8.520 -0.312 RESID 27 (V): N 113.658 113.658 122.544 -8.886 RESID 27 (V): HA 4.876 4.876 4.396 0.480 RESID 27 (V): C 173.900 173.900 174.132 -0.232 RESID 27 (V): CA 59.116 59.116 61.209 -2.093 RESID 27 (V): CB 36.014 36.014 34.658 1.356 RESID 27 (V): H 9.401 9.401 8.378 1.023 RESID 28 (R): N 121.535 121.535 122.823 -1.288 RESID 28 (R): HA 5.457 5.457 4.860 0.597 RESID 28 (R): CA 52.571 52.571 53.227 -0.656 RESID 28 (R): CB 33.652 33.652 31.961 1.691 RESID 28 (R): H 8.904 8.904 8.463 0.441 RESID 29 (P): HA 5.009 5.009 4.692 0.317 RESID 29 (P): CA 61.940 61.940 61.892 0.048 RESID 29 (P): CB 32.254 32.254 33.335 -1.081 RESID 30 (K): N 121.258 121.258 119.117 2.141 RESID 30 (K): HA 4.201 4.201 4.438 -0.237 RESID 30 (K): C 177.557 177.557 177.527 0.030 RESID 30 (K): CA 57.385 57.385 55.031 2.354 RESID 30 (K): CB 33.850 33.850 34.463 -0.613 RESID 30 (K): H 8.477 8.477 8.205 0.272 RESID 31 (L): N 121.577 121.577 126.367 -4.790 RESID 31 (L): HA 4.062 4.062 4.129 -0.067 RESID 31 (L): CA 60.196 60.196 59.031 1.165 RESID 31 (L): CB 39.775 39.775 40.069 -0.293 RESID 31 (L): H 8.599 8.599 8.950 -0.351 RESID 32 (P): HA 4.137 4.137 4.227 -0.090 RESID 32 (P): CA 66.485 66.485 64.968 1.517 RESID 32 (P): CB 31.586 31.586 30.989 0.597 RESID 33 (L): N 113.299 113.299 118.347 -5.048 RESID 33 (L): HA 3.975 3.975 4.394 -0.419 RESID 33 (L): C 177.726 177.726 178.070 -0.344 RESID 33 (L): CA 56.140 56.140 55.278 0.862 RESID 33 (L): CB 41.830 41.830 42.920 -1.090 RESID 33 (L): H 6.610 6.610 7.488 -0.878 RESID 34 (L): N 121.730 121.730 122.042 -0.312 RESID 34 (L): HA 3.396 3.396 3.834 -0.438 RESID 34 (L): C 177.467 177.467 178.245 -0.778 RESID 34 (L): CA 58.261 58.261 58.562 -0.301 RESID 34 (L): CB 41.836 41.836 41.850 -0.014 RESID 34 (L): H 8.411 8.411 8.807 -0.396 RESID 35 (K): N 114.927 114.927 116.842 -1.915 RESID 35 (K): HA 3.804 3.804 3.971 -0.167 RESID 35 (K): C 180.207 180.207 179.104 1.103 RESID 35 (K): CA 60.140 60.140 57.724 2.416 RESID 35 (K): CB 32.569 32.569 31.392 1.177 RESID 35 (K): H 7.964 7.964 8.086 -0.122 RESID 36 (I): N 119.935 119.935 120.417 -0.482 RESID 36 (I): HA 3.303 3.303 3.431 -0.128 RESID 36 (I): C 176.418 176.418 177.765 -1.347 RESID 36 (I): CA 64.484 64.484 63.065 1.419 RESID 36 (I): CB 37.629 37.629 36.345 1.284 RESID 36 (I): H 6.739 6.739 7.472 -0.733 RESID 37 (L): N 116.682 116.682 120.612 -3.930 RESID 37 (L): HA 3.528 3.528 3.448 0.080 RESID 37 (L): C 180.263 180.263 179.045 1.218 RESID 37 (L): CA 58.225 58.225 58.136 0.089 RESID 37 (L): CB 39.142 39.142 40.622 -1.480 RESID 37 (L): H 7.633 7.633 7.585 0.048 RESID 38 (H): N 117.463 117.463 117.728 -0.265 RESID 38 (H): HA 4.682 4.682 4.129 0.553 RESID 38 (H): C 179.936 179.936 177.874 2.062 RESID 38 (H): CA 57.291 57.291 58.947 -1.656 RESID 38 (H): CB 30.732 30.732 29.819 0.913 RESID 38 (H): H 8.932 8.932 8.487 0.445 RESID 39 (A): N 124.102 124.102 121.635 2.467 RESID 39 (A): HA 4.251 4.251 4.127 0.124 RESID 39 (A): C 178.764 178.764 178.697 0.067 RESID 39 (A): CA 55.123 55.123 54.220 0.903 RESID 39 (A): CB 18.111 18.111 18.579 -0.468 RESID 39 (A): H 7.951 7.951 8.096 -0.145 RESID 40 (A): N 118.164 118.164 118.939 -0.775 RESID 40 (A): HA 4.421 4.421 4.333 0.088 RESID 40 (A): C 176.261 176.261 177.820 -1.559 RESID 40 (A): CA 52.136 52.136 53.130 -0.994 RESID 40 (A): CB 21.112 21.112 19.341 1.771 RESID 40 (A): H 7.647 7.647 8.093 -0.446 RESID 41 (G): N 103.894 103.894 104.313 -0.419 RESID 41 (G): C 174.412 174.412 174.296 0.116 RESID 41 (G): CA 44.854 44.854 44.482 0.372 RESID 41 (G): H 7.677 7.677 7.733 -0.056 RESID 42 (A): N 123.549 123.549 122.668 0.881 RESID 42 (A): HA 3.630 3.630 4.342 -0.712 RESID 42 (A): C 175.956 175.956 175.154 0.802 RESID 42 (A): CA 52.680 52.680 51.537 1.143 RESID 42 (A): CB 19.233 19.233 20.174 -0.942 RESID 42 (A): H 7.559 7.559 7.559 0.000 RESID 43 (Q): N 117.516 117.516 117.740 -0.224 RESID 43 (Q): HA 4.378 4.378 3.693 0.685 RESID 43 (Q): C 175.528 175.528 175.035 0.493 RESID 43 (Q): CA 54.619 54.619 55.682 -1.063 RESID 43 (Q): CB 32.196 32.196 30.986 1.210 RESID 43 (Q): H 8.531 8.531 8.316 0.215 RESID 44 (G): N 108.084 108.084 113.165 -5.081 RESID 44 (G): C 174.073 174.073 174.665 -0.592 RESID 44 (G): CA 44.623 44.623 44.657 -0.034 RESID 44 (G): H 8.535 8.535 8.215 0.320 RESID 45 (E): N 114.485 114.485 123.264 -8.779 RESID 45 (E): HA 4.610 4.610 3.154 1.456 RESID 45 (E): C 174.007 174.007 174.396 -0.389 RESID 45 (E): CA 56.850 56.850 56.120 0.730 RESID 45 (E): CB 33.035 33.035 28.267 4.768 RESID 45 (E): H 8.293 8.293 8.830 -0.537 RESID 46 (M): N 115.370 115.370 118.426 -3.056 RESID 46 (M): HA 5.047 5.047 4.476 0.571 RESID 46 (M): C 174.637 174.637 173.920 0.717 RESID 46 (M): CA 54.239 54.239 54.064 0.175 RESID 46 (M): CB 35.727 35.727 33.113 2.614 RESID 46 (M): H 6.871 6.871 7.079 -0.208 RESID 47 (F): N 118.922 118.922 119.224 -0.302 RESID 47 (F): HA 5.104 5.104 4.820 0.284 RESID 47 (F): C 175.742 175.742 175.565 0.177 RESID 47 (F): CA 57.365 57.365 54.742 2.623 RESID 47 (F): CB 46.882 46.882 38.633 8.249 RESID 47 (F): H 8.611 8.611 6.644 1.967 RESID 48 (T): N 110.603 110.603 113.436 -2.833 RESID 48 (T): HA 4.982 4.982 4.421 0.561 RESID 48 (T): C 176.666 176.666 175.700 0.966 RESID 48 (T): CA 61.021 61.021 60.599 0.423 RESID 48 (T): CB 71.136 71.136 70.528 0.609 RESID 48 (T): H 9.113 9.113 8.180 0.933 RESID 49 (V): N 121.595 121.595 121.438 0.157 RESID 49 (V): HA 3.393 3.393 3.633 -0.240 RESID 49 (V): C 177.726 177.726 177.671 0.055 RESID 49 (V): CA 68.209 68.209 66.842 1.367 RESID 49 (V): CB 31.361 31.361 32.027 -0.666 RESID 49 (V): H 9.074 9.074 8.888 0.186 RESID 50 (K): N 118.504 118.504 118.863 -0.359 RESID 50 (K): HA 3.959 3.959 4.025 -0.066 RESID 50 (K): C 180.060 180.060 179.115 0.945 RESID 50 (K): CA 59.920 59.920 60.033 -0.113 RESID 50 (K): CB 32.807 32.807 31.701 1.106 RESID 50 (K): H 8.131 8.131 8.599 -0.468 RESID 51 (E): N 119.547 119.547 119.576 -0.029 RESID 51 (E): HA 4.038 4.038 4.153 -0.115 RESID 51 (E): C 178.583 178.583 178.844 -0.261 RESID 51 (E): CA 59.856 59.856 58.934 0.922 RESID 51 (E): CB 31.402 31.402 29.511 1.891 RESID 51 (E): H 7.882 7.882 7.785 0.097 RESID 52 (V): N 119.078 119.078 121.468 -2.390 RESID 52 (V): HA 3.254 3.254 3.605 -0.351 RESID 52 (V): C 177.546 177.546 178.454 -0.908 RESID 52 (V): CA 67.861 67.861 66.949 0.912 RESID 52 (V): CB 31.231 31.231 31.401 -0.170 RESID 52 (V): H 8.258 8.258 8.778 -0.520 RESID 53 (M): N 114.606 114.606 117.260 -2.654 RESID 53 (M): HA 4.231 4.231 4.147 0.084 RESID 53 (M): C 178.640 178.640 178.544 0.096 RESID 53 (M): CA 57.902 57.902 57.322 0.580 RESID 53 (M): CB 32.640 32.640 30.895 1.745 RESID 53 (M): H 8.201 8.201 8.531 -0.330 RESID 54 (H): N 118.707 118.707 120.654 -1.947 RESID 54 (H): HA 4.146 4.146 4.107 0.039 RESID 54 (H): C 178.531 178.531 177.569 0.962 RESID 54 (H): CA 60.012 60.012 60.474 -0.462 RESID 54 (H): CB 30.160 30.160 29.621 0.539 RESID 54 (H): H 8.122 8.122 7.833 0.289 RESID 55 (Y): N 116.875 116.875 117.920 -1.045 RESID 55 (Y): HA 3.868 3.868 4.086 -0.218 RESID 55 (Y): CA 63.737 63.737 61.417 2.320 RESID 55 (Y): CB 39.034 39.034 37.603 1.431 RESID 55 (Y): H 8.480 8.480 8.373 0.107 RESID 56 (L): N 120.976 120.976 120.635 0.341 RESID 56 (L): HA 3.831 3.831 3.990 -0.159 RESID 56 (L): CA 58.363 58.363 58.447 -0.084 RESID 56 (L): CB 42.392 42.392 41.477 0.915 RESID 56 (L): H 8.452 8.452 8.350 0.102 RESID 57 (G): N 105.050 105.050 106.513 -1.463 RESID 57 (G): CA 47.146 47.146 47.238 -0.092 RESID 57 (G): H 7.710 7.710 8.588 -0.878 RESID 58 (Q): N 119.017 119.017 122.195 -3.178 RESID 58 (Q): HA 3.827 3.827 3.885 -0.058 RESID 58 (Q): CA 58.678 58.678 58.966 -0.288 RESID 58 (Q): CB 28.875 28.875 28.555 0.320 RESID 58 (Q): H 7.649 7.649 7.748 -0.099 RESID 59 (Y): N 120.995 120.995 121.333 -0.338 RESID 59 (Y): HA 3.804 3.804 4.153 -0.349 RESID 59 (Y): C 176.215 176.215 177.669 -1.454 RESID 59 (Y): CA 62.565 62.565 62.137 0.428 RESID 59 (Y): CB 38.603 38.603 38.530 0.073 RESID 59 (Y): H 8.500 8.500 8.354 0.146 RESID 60 (I): N 116.781 116.781 119.830 -3.049 RESID 60 (I): HA 3.275 3.275 3.584 -0.309 RESID 60 (I): C 177.952 177.952 178.183 -0.231 RESID 60 (I): CA 65.670 65.670 65.590 0.080 RESID 60 (I): CB 38.558 38.558 37.906 0.652 RESID 60 (I): H 7.612 7.612 8.634 -1.022 RESID 61 (M): N 115.626 115.626 118.348 -2.722 RESID 61 (M): HA 4.529 4.529 4.165 0.364 RESID 61 (M): C 180.579 180.579 178.329 2.250 RESID 61 (M): CA 57.662 57.662 58.418 -0.756 RESID 61 (M): CB 31.449 31.449 32.048 -0.599 RESID 61 (M): H 7.717 7.717 8.044 -0.328 RESID 62 (V): N 120.907 120.907 119.082 1.825 RESID 62 (V): HA 3.829 3.829 3.763 0.066 RESID 62 (V): C 178.786 178.786 177.614 1.172 RESID 62 (V): CA 66.001 66.001 65.564 0.437 RESID 62 (V): CB 31.983 31.983 31.900 0.083 RESID 62 (V): H 9.021 9.021 8.110 0.911 RESID 63 (K): N 116.704 116.704 118.752 -2.048 RESID 63 (K): HA 4.057 4.057 4.187 -0.130 RESID 63 (K): C 174.784 174.784 175.860 -1.076 RESID 63 (K): CA 56.083 56.083 56.517 -0.434 RESID 63 (K): CB 31.332 31.332 33.008 -1.676 RESID 63 (K): H 7.824 7.824 7.849 -0.025 RESID 64 (Q): N 115.371 115.371 114.240 1.131 RESID 64 (Q): HA 3.621 3.621 4.210 -0.589 RESID 64 (Q): C 175.550 175.550 175.601 -0.051 RESID 64 (Q): CA 56.979 56.979 56.526 0.453 RESID 64 (Q): CB 26.248 26.248 25.997 0.251 RESID 64 (Q): H 7.653 7.653 8.107 -0.454 RESID 65 (L): N 115.332 115.332 121.041 -5.709 RESID 65 (L): HA 4.435 4.435 4.564 -0.129 RESID 65 (L): C 175.979 175.979 175.795 0.184 RESID 65 (L): CA 54.601 54.601 53.571 1.030 RESID 65 (L): CB 41.936 41.936 39.392 2.545 RESID 65 (L): H 8.059 8.059 8.306 -0.247 RESID 66 (Y): N 113.240 113.240 115.327 -2.087 RESID 66 (Y): HA 5.260 5.260 5.103 0.157 RESID 66 (Y): C 174.107 174.107 173.837 0.270 RESID 66 (Y): CA 54.674 54.674 55.517 -0.843 RESID 66 (Y): CB 39.759 39.759 40.781 -1.022 RESID 66 (Y): H 6.845 6.845 7.695 -0.850 RESID 67 (D): N 122.255 122.255 120.969 1.286 RESID 67 (D): HA 4.435 4.435 4.846 -0.411 RESID 67 (D): C 176.779 176.779 176.796 -0.017 RESID 67 (D): CA 53.786 53.786 52.774 1.012 RESID 67 (D): CB 43.359 43.359 43.973 -0.614 RESID 67 (D): H 8.341 8.341 8.247 0.094 RESID 68 (Q): N 123.090 123.090 123.491 -0.401 RESID 68 (Q): HA 3.881 3.881 4.180 -0.299 RESID 68 (Q): C 177.122 177.122 176.682 0.440 RESID 68 (Q): CA 58.889 58.889 58.045 0.844 RESID 68 (Q): CB 29.065 29.065 28.644 0.421 RESID 68 (Q): H 8.552 8.552 8.673 -0.121 RESID 69 (Q): N 115.295 115.295 119.246 -3.951 RESID 69 (Q): HA 4.339 4.339 4.462 -0.123 RESID 69 (Q): C 176.272 176.272 176.819 -0.547 RESID 69 (Q): CA 56.935 56.935 56.460 0.475 RESID 69 (Q): CB 29.916 29.916 30.513 -0.597 RESID 69 (Q): H 8.347 8.347 8.527 -0.180 RESID 70 (E): N 122.341 122.341 122.305 0.036 RESID 70 (E): HA 4.491 4.491 4.530 -0.039 RESID 70 (E): C 175.832 175.832 176.376 -0.544 RESID 70 (E): CA 55.086 55.086 55.189 -0.103 RESID 70 (E): CB 29.538 29.538 28.326 1.212 RESID 70 (E): H 8.237 8.237 8.738 -0.501 RESID 71 (Q): N 119.185 119.185 118.977 0.208 RESID 71 (Q): HA 4.501 4.501 4.288 0.213 RESID 71 (Q): C 173.848 173.848 176.335 -2.487 RESID 71 (Q): CA 59.800 59.800 58.057 1.743 RESID 71 (Q): CB 28.182 28.182 28.916 -0.734 RESID 71 (Q): H 8.206 8.206 7.788 0.418 RESID 72 (H): N 109.549 109.549 112.291 -2.742 RESID 72 (H): HA 4.180 4.180 4.481 -0.301 RESID 72 (H): C 175.790 175.790 174.499 1.291 RESID 72 (H): CA 56.281 56.281 55.710 0.571 RESID 72 (H): CB 31.075 31.075 29.775 1.300 RESID 72 (H): H 7.383 7.383 8.181 -0.798 RESID 73 (M): N 119.174 119.174 120.273 -1.099 RESID 73 (M): HA 4.570 4.570 4.664 -0.094 RESID 73 (M): C 174.242 174.242 173.992 0.250 RESID 73 (M): CA 53.027 53.027 53.735 -0.708 RESID 73 (M): CB 31.709 31.709 34.412 -2.703 RESID 73 (M): H 7.655 7.655 7.409 0.246 RESID 74 (V): N 122.522 122.522 125.715 -3.193 RESID 74 (V): HA 3.923 3.923 4.206 -0.283 RESID 74 (V): C 174.851 174.851 174.523 0.328 RESID 74 (V): CA 61.394 61.394 60.714 0.680 RESID 74 (V): CB 32.787 32.787 32.124 0.663 RESID 74 (V): H 8.443 8.443 8.619 -0.176 RESID 75 (Y): N 125.773 125.773 124.191 1.582 RESID 75 (Y): HA 4.752 4.752 5.074 -0.322 RESID 75 (Y): C 174.923 174.923 176.644 -1.721 RESID 75 (Y): CA 57.812 57.812 56.600 1.212 RESID 75 (Y): CB 38.633 38.633 38.305 0.328 RESID 75 (Y): H 8.256 8.256 8.874 -0.618 RESID 76 (C): N 116.702 116.702 119.680 -2.978 RESID 76 (C): HA 4.747 4.747 4.769 -0.022 RESID 76 (C): C 174.231 174.231 176.598 -2.367 RESID 76 (C): CA 56.103 56.103 56.822 -0.719 RESID 76 (C): CB 29.589 29.589 25.977 3.612 RESID 76 (C): H 8.266 8.266 8.358 -0.092 RESID 77 (G): N 111.675 111.675 111.530 0.145 RESID 77 (G): C 174.662 174.662 174.893 -0.231 RESID 77 (G): CA 47.149 47.149 47.089 0.060 RESID 77 (G): H 8.483 8.483 7.785 0.698 RESID 78 (G): N 113.022 113.022 107.839 5.183 RESID 78 (G): C 172.811 172.811 173.476 -0.665 RESID 78 (G): CA 45.752 45.752 44.186 1.566 RESID 78 (G): H 8.892 8.892 8.070 0.822 RESID 79 (D): N 119.457 119.457 120.950 -1.493 RESID 79 (D): HA 4.892 4.892 4.862 0.030 RESID 79 (D): C 176.302 176.302 177.257 -0.955 RESID 79 (D): CA 53.047 53.047 53.413 -0.366 RESID 79 (D): CB 47.271 47.271 43.386 3.885 RESID 79 (D): H 7.795 7.795 7.797 -0.002 RESID 80 (L): N 128.421 128.421 127.027 1.394 RESID 80 (L): HA 4.064 4.064 4.140 -0.076 RESID 80 (L): C 179.059 179.059 177.987 1.072 RESID 80 (L): CA 58.523 58.523 57.609 0.914 RESID 80 (L): CB 42.647 42.647 42.314 0.333 RESID 80 (L): H 8.549 8.549 8.751 -0.202 RESID 81 (L): N 118.678 118.678 120.131 -1.453 RESID 81 (L): HA 3.867 3.867 4.030 -0.163 RESID 81 (L): C 178.542 178.542 178.576 -0.034 RESID 81 (L): CA 58.526 58.526 58.721 -0.195 RESID 81 (L): CB 42.649 42.649 41.164 1.485 RESID 81 (L): H 9.974 9.974 8.867 1.107 RESID 82 (G): N 105.642 105.642 105.818 -0.176 RESID 82 (G): C 176.907 176.907 176.476 0.431 RESID 82 (G): CA 47.993 47.993 47.184 0.809 RESID 82 (G): H 7.543 7.543 8.522 -0.979 RESID 83 (E): N 121.762 121.762 122.091 -0.329 RESID 83 (E): HA 3.982 3.982 4.075 -0.093 RESID 83 (E): C 179.215 179.215 179.243 -0.028 RESID 83 (E): CA 59.161 59.161 59.282 -0.121 RESID 83 (E): CB 29.471 29.471 29.373 0.098 RESID 83 (E): H 7.537 7.537 8.319 -0.782 RESID 84 (L): N 118.478 118.478 120.066 -1.588 RESID 84 (L): HA 4.024 4.024 4.089 -0.065 RESID 84 (L): C 178.842 178.842 179.288 -0.446 RESID 84 (L): CA 57.475 57.475 57.419 0.056 RESID 84 (L): CB 42.392 42.392 41.834 0.558 RESID 84 (L): H 7.717 7.717 8.097 -0.380 RESID 85 (L): N 115.268 115.268 114.266 1.002 RESID 85 (L): HA 3.777 3.777 4.190 -0.413 RESID 85 (L): C 177.773 177.773 177.830 -0.057 RESID 85 (L): CA 56.375 56.375 56.351 0.024 RESID 85 (L): CB 43.893 43.893 42.222 1.671 RESID 85 (L): H 8.091 8.091 8.185 -0.094 RESID 86 (G): N 107.339 107.339 106.396 0.943 RESID 86 (G): C 174.143 174.143 174.514 -0.371 RESID 86 (G): CA 46.315 46.315 45.046 1.269 RESID 86 (G): H 7.993 7.993 7.990 0.003 RESID 87 (R): N 113.292 113.292 119.253 -5.961 RESID 87 (R): HA 4.654 4.654 4.715 -0.061 RESID 87 (R): C 174.720 174.720 175.369 -0.649 RESID 87 (R): CA 54.160 54.160 54.921 -0.761 RESID 87 (R): CB 34.456 34.456 32.860 1.596 RESID 87 (R): H 7.407 7.407 7.289 0.118 RESID 88 (Q): N 116.042 116.042 121.343 -5.301 RESID 88 (Q): HA 4.046 4.046 4.433 -0.387 RESID 88 (Q): C 175.946 175.946 175.016 0.930 RESID 88 (Q): CA 57.175 57.175 56.781 0.394 RESID 88 (Q): CB 29.790 29.790 29.056 0.734 RESID 88 (Q): H 8.660 8.660 8.626 0.034 RESID 89 (S): N 110.533 110.533 110.947 -0.414 RESID 89 (S): HA 5.431 5.431 4.879 0.552 RESID 89 (S): C 173.062 173.062 172.967 0.095 RESID 89 (S): CA 57.019 57.019 56.697 0.322 RESID 89 (S): CB 66.577 66.577 65.724 0.854 RESID 89 (S): H 7.620 7.620 7.469 0.151 RESID 90 (F): N 115.219 115.219 117.896 -2.677 RESID 90 (F): HA 4.695 4.695 4.896 -0.201 RESID 90 (F): C 175.233 175.233 172.665 2.568 RESID 90 (F): CA 57.095 57.095 56.659 0.436 RESID 90 (F): CB 40.346 40.346 40.492 -0.146 RESID 90 (F): H 8.557 8.557 7.732 0.825 RESID 91 (S): N 113.681 113.681 115.502 -1.821 RESID 91 (S): HA 5.391 5.391 5.041 0.350 RESID 91 (S): CA 54.564 54.564 55.011 -0.447 RESID 91 (S): CB 65.366 65.366 65.300 0.066 RESID 91 (S): H 9.006 9.006 8.808 0.198 RESID 92 (V): N 121.388 121.388 127.155 -5.767 RESID 92 (V): HA 3.943 3.943 3.950 -0.007 RESID 92 (V): CA 64.195 64.195 64.839 -0.644 RESID 92 (V): CB 31.231 31.231 32.152 -0.921 RESID 92 (V): H 8.983 8.983 9.085 -0.102 RESID 93 (K): N 116.161 116.161 119.915 -3.754 RESID 93 (K): HA 3.983 3.983 4.288 -0.305 RESID 93 (K): C 177.088 177.088 176.111 0.977 RESID 93 (K): CA 57.181 57.181 56.776 0.405 RESID 93 (K): CB 32.124 32.124 33.092 -0.968 RESID 93 (K): H 8.078 8.078 7.789 0.289 RESID 94 (D): N 115.406 115.406 118.591 -3.185 RESID 94 (D): HA 4.949 4.949 5.037 -0.088 RESID 94 (D): CA 51.557 51.557 51.352 0.205 RESID 94 (D): CB 41.445 41.445 41.706 -0.261 RESID 94 (D): H 7.385 7.385 7.780 -0.395 RESID 95 (P): HA 4.437 4.437 4.724 -0.287 RESID 95 (P): CA 63.889 63.889 63.433 0.456 RESID 95 (P): CB 32.760 32.760 31.880 0.880 RESID 96 (S): N 118.819 118.819 117.802 1.017 RESID 96 (S): HA 4.220 4.220 4.238 -0.018 RESID 96 (S): CA 64.406 64.406 64.417 -0.011 RESID 96 (S): CB 61.862 61.862 61.227 0.635 RESID 96 (S): H 8.104 8.104 8.105 -0.001 RESID 97 (P): HA 4.349 4.349 4.402 -0.053 RESID 97 (P): CA 65.911 65.911 65.151 0.760 RESID 97 (P): CB 31.495 31.495 31.522 -0.027 RESID 98 (L): N 118.063 118.063 120.653 -2.590 RESID 98 (L): HA 3.603 3.603 3.863 -0.260 RESID 98 (L): CA 57.101 57.101 57.615 -0.514 RESID 98 (L): CB 41.396 41.396 41.604 -0.208 RESID 98 (L): H 7.087 7.087 7.268 -0.181 RESID 99 (Y): N 118.063 118.063 118.773 -0.710 RESID 99 (Y): HA 4.144 4.144 4.016 0.128 RESID 99 (Y): C 178.914 178.914 177.898 1.016 RESID 99 (Y): CA 61.268 61.268 62.764 -1.496 RESID 99 (Y): CB 36.968 36.968 38.045 -1.077 RESID 99 (Y): H 7.594 7.594 8.629 -1.035 RESID 100 (D): N 119.682 119.682 119.866 -0.184 RESID 100 (D): HA 4.326 4.326 4.320 0.006 RESID 100 (D): C 177.737 177.737 178.227 -0.490 RESID 100 (D): CA 57.875 57.875 57.272 0.603 RESID 100 (D): CB 41.088 41.088 40.911 0.177 RESID 100 (D): H 8.315 8.315 7.786 0.529 RESID 101 (M): N 118.784 118.784 118.677 0.107 RESID 101 (M): HA 3.969 3.969 4.146 -0.177 RESID 101 (M): C 180.080 180.080 177.892 2.188 RESID 101 (M): CA 59.420 59.420 58.643 0.777 RESID 101 (M): CB 31.642 31.642 32.546 -0.904 RESID 101 (M): H 7.245 7.245 7.986 -0.741 RESID 102 (L): N 121.572 121.572 118.931 2.641 RESID 102 (L): HA 3.701 3.701 4.058 -0.357 RESID 102 (L): C 178.566 178.566 178.929 -0.363 RESID 102 (L): CA 58.743 58.743 57.913 0.830 RESID 102 (L): CB 41.446 41.446 41.108 0.338 RESID 102 (L): H 8.471 8.471 8.071 0.400 RESID 103 (R): N 117.180 117.180 116.053 1.127 RESID 103 (R): HA 3.970 3.970 4.081 -0.111 RESID 103 (R): C 178.818 178.818 176.720 2.098 RESID 103 (R): CA 59.503 59.503 58.279 1.224 RESID 103 (R): CB 30.216 30.216 30.532 -0.316 RESID 103 (R): H 7.933 7.933 8.070 -0.137 RESID 104 (K): N 114.206 114.206 115.077 -0.871 RESID 104 (K): HA 4.216 4.216 4.333 -0.117 RESID 104 (K): C 177.556 177.556 176.194 1.362 RESID 104 (K): CA 57.753 57.753 57.152 0.601 RESID 104 (K): CB 34.100 34.100 32.771 1.329 RESID 104 (K): H 7.171 7.171 7.405 -0.234 RESID 105 (N): N 114.097 114.097 118.433 -4.336 RESID 105 (N): HA 4.731 4.731 4.837 -0.106 RESID 105 (N): C 172.822 172.822 175.728 -2.906 RESID 105 (N): CA 54.843 54.843 54.616 0.227 RESID 105 (N): CB 42.341 42.341 40.340 2.001 RESID 105 (N): H 7.661 7.661 7.723 -0.062 RESID 106 (L): N 118.656 118.656 120.140 -1.484 RESID 106 (L): HA 4.671 4.671 4.453 0.218 RESID 106 (L): C 175.658 175.658 178.894 -3.236 RESID 106 (L): CA 54.158 54.158 55.496 -1.338 RESID 106 (L): CB 43.610 43.610 42.684 0.926 RESID 106 (L): H 7.440 7.440 8.233 -0.793 RESID 107 (V): N 122.765 122.765 117.845 4.920 RESID 107 (V): HA 4.214 4.214 4.106 0.108 RESID 107 (V): C 176.054 176.054 175.278 0.776 RESID 107 (V): CA 62.143 62.143 61.909 0.234 RESID 107 (V): CB 33.556 33.556 29.196 4.360 RESID 107 (V): H 8.158 8.158 8.070 0.088 RESID 108 (T): N 120.921 120.921 113.960 6.961 RESID 108 (T): HA 4.332 4.332 3.977 0.355 RESID 108 (T): C 174.216 174.216 173.551 0.665 RESID 108 (T): CA 62.726 62.726 63.110 -0.384 RESID 108 (T): CB 69.777 69.777 68.400 1.377 RESID 108 (T): H 8.524 8.524 7.973 0.551 RESID 109 (L): N 125.518 125.518 122.291 3.227 RESID 109 (L): HA 4.355 4.355 4.373 -0.018 RESID 109 (L): C 176.523 176.523 176.243 0.280 RESID 109 (L): CA 55.047 55.047 54.196 0.851 RESID 109 (L): CB 42.590 42.590 41.945 0.645 RESID 109 (L): H 8.312 8.312 8.025 0.286 RESID 110 (A): N 125.099 125.099 126.632 -1.533 RESID 110 (A): HA 4.366 4.366 4.710 -0.344 RESID 110 (A): C 176.847 176.847 175.941 0.906 RESID 110 (A): CA 52.628 52.628 51.878 0.750 RESID 110 (A): CB 19.706 19.706 21.484 -1.778 RESID 110 (A): H 8.257 8.257 8.318 -0.061 N HA C CA CB H RESID 25 (N): -2.847 -0.359 1.159 1.832 -2.155 -0.178 RESID 26 (Q): -0.926 0.252 0.729 -0.425 3.067 -0.312 RESID 27 (V): -8.886 0.480 -0.232 -2.093 1.356 1.023 RESID 28 (R): -1.288 0.597 ----- -0.656 1.691 0.441 RESID 29 (P): ----- 0.317 ----- 0.048 -1.081 ----- RESID 30 (K): 2.141 -0.237 0.030 2.354 -0.613 0.272 RESID 31 (L): -4.790 -0.067 ----- 1.165 -0.293 -0.351 RESID 32 (P): ----- -0.090 ----- 1.517 0.597 ----- RESID 33 (L): -5.048 -0.419 -0.344 0.862 -1.090 -0.878 RESID 34 (L): -0.312 -0.438 -0.778 -0.301 -0.014 -0.396 RESID 35 (K): -1.915 -0.167 1.103 2.416 1.177 -0.122 RESID 36 (I): -0.482 -0.128 -1.347 1.419 1.284 -0.733 RESID 37 (L): -3.930 0.080 1.218 0.089 -1.480 0.048 RESID 38 (H): -0.265 0.553 2.062 -1.656 0.913 0.445 RESID 39 (A): 2.467 0.124 0.067 0.903 -0.468 -0.145 RESID 40 (A): -0.775 0.088 -1.559 -0.994 1.771 -0.446 RESID 41 (G): -0.419 ----- 0.116 0.372 ----- -0.056 RESID 42 (A): 0.881 -0.712 0.802 1.143 -0.942 0.000 RESID 43 (Q): -0.224 0.685 0.493 -1.063 1.210 0.215 RESID 44 (G): -5.081 ----- -0.592 -0.034 ----- 0.320 RESID 45 (E): -8.779 1.456 -0.389 0.730 4.768 -0.537 RESID 46 (M): -3.056 0.571 0.717 0.175 2.614 -0.208 RESID 47 (F): -0.302 0.284 0.177 2.623 8.249 1.967 RESID 48 (T): -2.833 0.561 0.966 0.423 0.609 0.933 RESID 49 (V): 0.157 -0.240 0.055 1.367 -0.666 0.186 RESID 50 (K): -0.359 -0.066 0.945 -0.113 1.106 -0.468 RESID 51 (E): -0.029 -0.115 -0.261 0.922 1.891 0.097 RESID 52 (V): -2.390 -0.351 -0.908 0.912 -0.170 -0.520 RESID 53 (M): -2.654 0.084 0.096 0.580 1.745 -0.330 RESID 54 (H): -1.947 0.039 0.962 -0.462 0.539 0.289 RESID 55 (Y): -1.045 -0.218 ----- 2.320 1.431 0.107 RESID 56 (L): 0.341 -0.159 ----- -0.084 0.915 0.102 RESID 57 (G): -1.463 ----- ----- -0.092 ----- -0.878 RESID 58 (Q): -3.178 -0.058 ----- -0.288 0.320 -0.099 RESID 59 (Y): -0.338 -0.349 -1.454 0.428 0.073 0.146 RESID 60 (I): -3.049 -0.309 -0.231 0.080 0.652 -1.022 RESID 61 (M): -2.722 0.364 2.250 -0.756 -0.599 -0.328 RESID 62 (V): 1.825 0.066 1.172 0.437 0.083 0.911 RESID 63 (K): -2.048 -0.130 -1.076 -0.434 -1.676 -0.025 RESID 64 (Q): 1.131 -0.589 -0.051 0.453 0.251 -0.454 RESID 65 (L): -5.709 -0.129 0.184 1.030 2.545 -0.247 RESID 66 (Y): -2.087 0.157 0.270 -0.843 -1.022 -0.850 RESID 67 (D): 1.286 -0.411 -0.017 1.012 -0.614 0.094 RESID 68 (Q): -0.401 -0.299 0.440 0.844 0.421 -0.121 RESID 69 (Q): -3.951 -0.123 -0.547 0.475 -0.597 -0.180 RESID 70 (E): 0.036 -0.039 -0.544 -0.103 1.212 -0.501 RESID 71 (Q): 0.208 0.213 -2.487 1.743 -0.734 0.418 RESID 72 (H): -2.742 -0.301 1.291 0.571 1.300 -0.798 RESID 73 (M): -1.099 -0.094 0.250 -0.708 -2.703 0.246 RESID 74 (V): -3.193 -0.283 0.328 0.680 0.663 -0.176 RESID 75 (Y): 1.582 -0.322 -1.721 1.212 0.328 -0.618 RESID 76 (C): -2.978 -0.022 -2.367 -0.719 3.612 -0.092 RESID 77 (G): 0.145 ----- -0.231 0.060 ----- 0.698 RESID 78 (G): 5.183 ----- -0.665 1.566 ----- 0.822 RESID 79 (D): -1.493 0.030 -0.955 -0.366 3.885 -0.002 RESID 80 (L): 1.394 -0.076 1.072 0.914 0.333 -0.202 RESID 81 (L): -1.453 -0.163 -0.034 -0.195 1.485 1.107 RESID 82 (G): -0.176 ----- 0.431 0.809 ----- -0.979 RESID 83 (E): -0.329 -0.093 -0.028 -0.121 0.098 -0.782 RESID 84 (L): -1.588 -0.065 -0.446 0.056 0.558 -0.380 RESID 85 (L): 1.002 -0.413 -0.057 0.024 1.671 -0.094 RESID 86 (G): 0.943 ----- -0.371 1.269 ----- 0.003 RESID 87 (R): -5.961 -0.061 -0.649 -0.761 1.596 0.118 RESID 88 (Q): -5.301 -0.387 0.930 0.394 0.734 0.034 RESID 89 (S): -0.414 0.552 0.095 0.322 0.854 0.151 RESID 90 (F): -2.677 -0.201 2.568 0.436 -0.146 0.825 RESID 91 (S): -1.821 0.350 ----- -0.447 0.066 0.198 RESID 92 (V): -5.767 -0.007 ----- -0.644 -0.921 -0.102 RESID 93 (K): -3.754 -0.305 0.977 0.405 -0.968 0.289 RESID 94 (D): -3.185 -0.088 ----- 0.205 -0.261 -0.395 RESID 95 (P): ----- -0.287 ----- 0.456 0.880 ----- RESID 96 (S): 1.017 -0.018 ----- -0.011 0.635 -0.001 RESID 97 (P): ----- -0.053 ----- 0.760 -0.027 ----- RESID 98 (L): -2.590 -0.260 ----- -0.514 -0.208 -0.181 RESID 99 (Y): -0.710 0.128 1.016 -1.496 -1.077 -1.035 RESID 100 (D): -0.184 0.006 -0.490 0.603 0.177 0.529 RESID 101 (M): 0.107 -0.177 2.188 0.777 -0.904 -0.741 RESID 102 (L): 2.641 -0.357 -0.363 0.830 0.338 0.400 RESID 103 (R): 1.127 -0.111 2.098 1.224 -0.316 -0.137 RESID 104 (K): -0.871 -0.117 1.362 0.601 1.329 -0.234 RESID 105 (N): -4.336 -0.106 -2.906 0.227 2.001 -0.062 RESID 106 (L): -1.484 0.218 -3.236 -1.338 0.926 -0.793 RESID 107 (V): 4.920 0.108 0.776 0.234 4.360 0.088 RESID 108 (T): 6.961 0.355 0.665 -0.384 1.377 0.551 RESID 109 (L): 3.227 -0.018 0.280 0.851 0.645 0.286 RESID 110 (A): -1.533 -0.344 0.906 0.750 -1.778 -0.061 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 83 Average Difference: 1.216 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 94 Average Difference: 0.028 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 72 Average Difference: -0.092 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 87 Average Difference: -0.333 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 1.735 ppm Count: 80 Average Difference: -0.611 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 83 Average Difference: 0.043 +/- 0.531 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.167 -1.498 RESID 24 (I): HA 4.147 4.147 3.914 0.233 RESID 24 (I): C 175.650 175.650 176.182 -0.532 RESID 24 (I): CA 61.342 61.342 61.994 -0.652 RESID 24 (I): CB 38.977 38.977 37.600 1.377 RESID 24 (I): H 8.122 8.122 8.469 -0.347 RESID 25 (N): N 121.886 121.886 125.704 -3.818 RESID 25 (N): HA 4.702 4.702 4.806 -0.104 RESID 25 (N): C 174.775 174.775 174.441 0.334 RESID 25 (N): CA 53.730 53.730 53.120 0.610 RESID 25 (N): CB 39.301 39.301 39.234 0.067 RESID 25 (N): H 8.436 8.436 8.785 -0.349 RESID 26 (Q): N 118.706 118.706 121.045 -2.339 RESID 26 (Q): HA 4.582 4.582 4.527 0.055 RESID 26 (Q): C 175.291 175.291 174.500 0.791 RESID 26 (Q): CA 55.640 55.640 55.553 0.086 RESID 26 (Q): CB 32.218 32.218 29.331 2.888 RESID 26 (Q): H 8.208 8.208 8.351 -0.143 RESID 27 (V): N 113.658 113.658 121.769 -8.111 RESID 27 (V): HA 4.876 4.876 4.324 0.552 RESID 27 (V): C 173.900 173.900 173.790 0.110 RESID 27 (V): CA 59.116 59.116 62.984 -3.869 RESID 27 (V): CB 36.014 36.014 34.651 1.363 RESID 27 (V): H 9.401 9.401 8.380 1.021 RESID 28 (R): N 121.535 121.535 126.275 -4.740 RESID 28 (R): HA 5.457 5.457 4.732 0.725 RESID 28 (R): CA 52.571 52.571 53.613 -1.042 RESID 28 (R): CB 33.652 33.652 33.048 0.604 RESID 28 (R): H 8.904 8.904 8.405 0.499 RESID 29 (P): HA 5.009 5.009 4.739 0.270 RESID 29 (P): CA 61.940 61.940 61.076 0.864 RESID 29 (P): CB 32.254 32.254 33.420 -1.166 RESID 30 (K): N 121.258 121.258 119.364 1.894 RESID 30 (K): HA 4.201 4.201 4.418 -0.217 RESID 30 (K): C 177.557 177.557 177.320 0.237 RESID 30 (K): CA 57.385 57.385 55.562 1.823 RESID 30 (K): CB 33.850 33.850 34.283 -0.433 RESID 30 (K): H 8.477 8.477 7.980 0.497 RESID 31 (L): N 121.577 121.577 126.576 -4.999 RESID 31 (L): HA 4.062 4.062 4.211 -0.149 RESID 31 (L): CA 60.196 60.196 58.736 1.460 RESID 31 (L): CB 39.775 39.775 40.017 -0.242 RESID 31 (L): H 8.599 8.599 8.889 -0.290 RESID 32 (P): HA 4.137 4.137 4.219 -0.082 RESID 32 (P): CA 66.485 66.485 65.792 0.693 RESID 32 (P): CB 31.586 31.586 31.151 0.435 RESID 33 (L): N 113.299 113.299 118.354 -5.055 RESID 33 (L): HA 3.975 3.975 4.261 -0.286 RESID 33 (L): C 177.726 177.726 178.456 -0.730 RESID 33 (L): CA 56.140 56.140 56.644 -0.504 RESID 33 (L): CB 41.830 41.830 41.735 0.095 RESID 33 (L): H 6.610 6.610 7.616 -1.006 RESID 34 (L): N 121.730 121.730 122.512 -0.782 RESID 34 (L): HA 3.396 3.396 3.840 -0.444 RESID 34 (L): C 177.467 177.467 178.345 -0.878 RESID 34 (L): CA 58.261 58.261 58.799 -0.538 RESID 34 (L): CB 41.836 41.836 41.744 0.092 RESID 34 (L): H 8.411 8.411 8.888 -0.477 RESID 35 (K): N 114.927 114.927 117.806 -2.879 RESID 35 (K): HA 3.804 3.804 3.921 -0.117 RESID 35 (K): C 180.207 180.207 179.151 1.056 RESID 35 (K): CA 60.140 60.140 58.766 1.374 RESID 35 (K): CB 32.569 32.569 31.695 0.874 RESID 35 (K): H 7.964 7.964 7.888 0.076 RESID 36 (I): N 119.935 119.935 120.686 -0.751 RESID 36 (I): HA 3.303 3.303 3.434 -0.132 RESID 36 (I): C 176.418 176.418 177.760 -1.342 RESID 36 (I): CA 64.484 64.484 63.475 1.009 RESID 36 (I): CB 37.629 37.629 37.281 0.348 RESID 36 (I): H 6.739 6.739 7.258 -0.519 RESID 37 (L): N 116.682 116.682 120.716 -4.034 RESID 37 (L): HA 3.528 3.528 3.405 0.123 RESID 37 (L): C 180.263 180.263 178.799 1.464 RESID 37 (L): CA 58.225 58.225 58.363 -0.138 RESID 37 (L): CB 39.142 39.142 40.846 -1.704 RESID 37 (L): H 7.633 7.633 8.130 -0.497 RESID 38 (H): N 117.463 117.463 117.954 -0.491 RESID 38 (H): HA 4.682 4.682 4.096 0.586 RESID 38 (H): C 179.936 179.936 177.818 2.118 RESID 38 (H): CA 57.291 57.291 59.122 -1.831 RESID 38 (H): CB 30.732 30.732 29.892 0.840 RESID 38 (H): H 8.932 8.932 8.618 0.314 RESID 39 (A): N 124.102 124.102 121.516 2.586 RESID 39 (A): HA 4.251 4.251 4.134 0.117 RESID 39 (A): C 178.764 178.764 178.604 0.160 RESID 39 (A): CA 55.123 55.123 54.223 0.900 RESID 39 (A): CB 18.111 18.111 18.635 -0.524 RESID 39 (A): H 7.951 7.951 8.088 -0.137 RESID 40 (A): N 118.164 118.164 118.678 -0.514 RESID 40 (A): HA 4.421 4.421 4.351 0.070 RESID 40 (A): C 176.261 176.261 177.446 -1.185 RESID 40 (A): CA 52.136 52.136 52.739 -0.603 RESID 40 (A): CB 21.112 21.112 19.355 1.757 RESID 40 (A): H 7.647 7.647 7.980 -0.333 RESID 41 (G): N 103.894 103.894 103.952 -0.058 RESID 41 (G): C 174.412 174.412 174.134 0.278 RESID 41 (G): CA 44.854 44.854 44.741 0.113 RESID 41 (G): H 7.677 7.677 7.680 -0.003 RESID 42 (A): N 123.549 123.549 122.817 0.732 RESID 42 (A): HA 3.630 3.630 4.273 -0.643 RESID 42 (A): C 175.956 175.956 175.597 0.359 RESID 42 (A): CA 52.680 52.680 51.639 1.041 RESID 42 (A): CB 19.233 19.233 19.783 -0.550 RESID 42 (A): H 7.559 7.559 7.587 -0.028 RESID 43 (Q): N 117.516 117.516 117.959 -0.443 RESID 43 (Q): HA 4.378 4.378 3.875 0.503 RESID 43 (Q): C 175.528 175.528 175.762 -0.234 RESID 43 (Q): CA 54.619 54.619 55.297 -0.678 RESID 43 (Q): CB 32.196 32.196 30.852 1.344 RESID 43 (Q): H 8.531 8.531 8.392 0.139 RESID 44 (G): N 108.084 108.084 112.301 -4.217 RESID 44 (G): C 174.073 174.073 174.380 -0.307 RESID 44 (G): CA 44.623 44.623 45.162 -0.539 RESID 44 (G): H 8.535 8.535 8.331 0.204 RESID 45 (E): N 114.485 114.485 117.818 -3.333 RESID 45 (E): HA 4.610 4.610 4.100 0.510 RESID 45 (E): C 174.007 174.007 174.931 -0.924 RESID 45 (E): CA 56.850 56.850 56.002 0.848 RESID 45 (E): CB 33.035 33.035 30.290 2.745 RESID 45 (E): H 8.293 8.293 8.512 -0.219 RESID 46 (M): N 115.370 115.370 119.568 -4.198 RESID 46 (M): HA 5.047 5.047 4.333 0.714 RESID 46 (M): C 174.637 174.637 174.465 0.172 RESID 46 (M): CA 54.239 54.239 54.007 0.232 RESID 46 (M): CB 35.727 35.727 31.602 4.125 RESID 46 (M): H 6.871 6.871 7.288 -0.417 RESID 47 (F): N 118.922 118.922 122.370 -3.448 RESID 47 (F): HA 5.104 5.104 4.935 0.169 RESID 47 (F): C 175.742 175.742 174.359 1.383 RESID 47 (F): CA 57.365 57.365 55.183 2.182 RESID 47 (F): CB 46.882 46.882 40.354 6.528 RESID 47 (F): H 8.611 8.611 7.515 1.096 RESID 48 (T): N 110.603 110.603 111.614 -1.011 RESID 48 (T): HA 4.982 4.982 4.514 0.468 RESID 48 (T): C 176.666 176.666 176.622 0.044 RESID 48 (T): CA 61.021 61.021 60.469 0.552 RESID 48 (T): CB 71.136 71.136 70.118 1.018 RESID 48 (T): H 9.113 9.113 8.084 1.029 RESID 49 (V): N 121.595 121.595 120.375 1.220 RESID 49 (V): HA 3.393 3.393 3.546 -0.153 RESID 49 (V): C 177.726 177.726 178.085 -0.359 RESID 49 (V): CA 68.209 68.209 67.759 0.450 RESID 49 (V): CB 31.361 31.361 31.445 -0.084 RESID 49 (V): H 9.074 9.074 8.946 0.128 RESID 50 (K): N 118.504 118.504 118.649 -0.145 RESID 50 (K): HA 3.959 3.959 4.021 -0.062 RESID 50 (K): C 180.060 180.060 179.134 0.926 RESID 50 (K): CA 59.920 59.920 59.752 0.168 RESID 50 (K): CB 32.807 32.807 31.893 0.914 RESID 50 (K): H 8.131 8.131 8.541 -0.410 RESID 51 (E): N 119.547 119.547 119.616 -0.069 RESID 51 (E): HA 4.038 4.038 4.062 -0.024 RESID 51 (E): C 178.583 178.583 178.966 -0.383 RESID 51 (E): CA 59.856 59.856 59.020 0.836 RESID 51 (E): CB 31.402 31.402 29.480 1.922 RESID 51 (E): H 7.882 7.882 7.748 0.134 RESID 52 (V): N 119.078 119.078 121.118 -2.040 RESID 52 (V): HA 3.254 3.254 3.636 -0.382 RESID 52 (V): C 177.546 177.546 178.504 -0.958 RESID 52 (V): CA 67.861 67.861 66.826 1.035 RESID 52 (V): CB 31.231 31.231 31.808 -0.577 RESID 52 (V): H 8.258 8.258 8.707 -0.449 RESID 53 (M): N 114.606 114.606 116.994 -2.388 RESID 53 (M): HA 4.231 4.231 4.162 0.069 RESID 53 (M): C 178.640 178.640 178.571 0.069 RESID 53 (M): CA 57.902 57.902 56.888 1.014 RESID 53 (M): CB 32.640 32.640 30.860 1.780 RESID 53 (M): H 8.201 8.201 8.366 -0.165 RESID 54 (H): N 118.707 118.707 121.220 -2.513 RESID 54 (H): HA 4.146 4.146 4.101 0.045 RESID 54 (H): C 178.531 178.531 177.396 1.135 RESID 54 (H): CA 60.012 60.012 60.987 -0.975 RESID 54 (H): CB 30.160 30.160 29.729 0.431 RESID 54 (H): H 8.122 8.122 7.941 0.181 RESID 55 (Y): N 116.875 116.875 118.278 -1.403 RESID 55 (Y): HA 3.868 3.868 4.115 -0.247 RESID 55 (Y): CA 63.737 63.737 61.516 2.221 RESID 55 (Y): CB 39.034 39.034 37.639 1.395 RESID 55 (Y): H 8.480 8.480 8.473 0.007 RESID 56 (L): N 120.976 120.976 119.997 0.979 RESID 56 (L): HA 3.831 3.831 3.891 -0.060 RESID 56 (L): CA 58.363 58.363 57.922 0.440 RESID 56 (L): CB 42.392 42.392 41.458 0.934 RESID 56 (L): H 8.452 8.452 8.420 0.032 RESID 57 (G): N 105.050 105.050 106.769 -1.719 RESID 57 (G): CA 47.146 47.146 47.000 0.146 RESID 57 (G): H 7.710 7.710 8.433 -0.723 RESID 58 (Q): N 119.017 119.017 122.086 -3.069 RESID 58 (Q): HA 3.827 3.827 3.814 0.013 RESID 58 (Q): CA 58.678 58.678 59.178 -0.500 RESID 58 (Q): CB 28.875 28.875 28.530 0.345 RESID 58 (Q): H 7.649 7.649 8.149 -0.500 RESID 59 (Y): N 120.995 120.995 121.122 -0.127 RESID 59 (Y): HA 3.804 3.804 4.163 -0.359 RESID 59 (Y): C 176.215 176.215 177.845 -1.630 RESID 59 (Y): CA 62.565 62.565 62.148 0.417 RESID 59 (Y): CB 38.603 38.603 38.511 0.092 RESID 59 (Y): H 8.500 8.500 8.428 0.072 RESID 60 (I): N 116.781 116.781 120.057 -3.276 RESID 60 (I): HA 3.275 3.275 3.583 -0.308 RESID 60 (I): C 177.952 177.952 178.234 -0.282 RESID 60 (I): CA 65.670 65.670 65.852 -0.182 RESID 60 (I): CB 38.558 38.558 37.972 0.586 RESID 60 (I): H 7.612 7.612 8.480 -0.868 RESID 61 (M): N 115.626 115.626 117.482 -1.856 RESID 61 (M): HA 4.529 4.529 4.242 0.287 RESID 61 (M): C 180.579 180.579 178.678 1.901 RESID 61 (M): CA 57.662 57.662 57.488 0.174 RESID 61 (M): CB 31.449 31.449 31.599 -0.150 RESID 61 (M): H 7.717 7.717 8.113 -0.396 RESID 62 (V): N 120.907 120.907 119.152 1.755 RESID 62 (V): HA 3.829 3.829 3.836 -0.007 RESID 62 (V): C 178.786 178.786 177.616 1.170 RESID 62 (V): CA 66.001 66.001 65.646 0.355 RESID 62 (V): CB 31.983 31.983 31.980 0.003 RESID 62 (V): H 9.021 9.021 8.210 0.811 RESID 63 (K): N 116.704 116.704 117.372 -0.668 RESID 63 (K): HA 4.057 4.057 4.278 -0.221 RESID 63 (K): C 174.784 174.784 175.517 -0.733 RESID 63 (K): CA 56.083 56.083 55.588 0.495 RESID 63 (K): CB 31.332 31.332 32.646 -1.314 RESID 63 (K): H 7.824 7.824 7.801 0.023 RESID 64 (Q): N 115.371 115.371 115.019 0.352 RESID 64 (Q): HA 3.621 3.621 4.202 -0.581 RESID 64 (Q): C 175.550 175.550 175.734 -0.184 RESID 64 (Q): CA 56.979 56.979 56.277 0.702 RESID 64 (Q): CB 26.248 26.248 25.929 0.319 RESID 64 (Q): H 7.653 7.653 8.035 -0.382 RESID 65 (L): N 115.332 115.332 121.032 -5.700 RESID 65 (L): HA 4.435 4.435 4.528 -0.093 RESID 65 (L): C 175.979 175.979 175.783 0.196 RESID 65 (L): CA 54.601 54.601 53.562 1.039 RESID 65 (L): CB 41.936 41.936 39.272 2.664 RESID 65 (L): H 8.059 8.059 8.234 -0.175 RESID 66 (Y): N 113.240 113.240 115.511 -2.271 RESID 66 (Y): HA 5.260 5.260 5.143 0.117 RESID 66 (Y): C 174.107 174.107 173.887 0.220 RESID 66 (Y): CA 54.674 54.674 55.489 -0.815 RESID 66 (Y): CB 39.759 39.759 40.854 -1.095 RESID 66 (Y): H 6.845 6.845 7.688 -0.843 RESID 67 (D): N 122.255 122.255 121.368 0.887 RESID 67 (D): HA 4.435 4.435 4.828 -0.393 RESID 67 (D): C 176.779 176.779 177.011 -0.232 RESID 67 (D): CA 53.786 53.786 52.739 1.046 RESID 67 (D): CB 43.359 43.359 43.864 -0.505 RESID 67 (D): H 8.341 8.341 8.252 0.089 RESID 68 (Q): N 123.090 123.090 124.135 -1.045 RESID 68 (Q): HA 3.881 3.881 4.163 -0.282 RESID 68 (Q): C 177.122 177.122 176.217 0.905 RESID 68 (Q): CA 58.889 58.889 57.877 1.012 RESID 68 (Q): CB 29.065 29.065 28.094 0.971 RESID 68 (Q): H 8.552 8.552 8.716 -0.164 RESID 69 (Q): N 115.295 115.295 119.619 -4.324 RESID 69 (Q): HA 4.339 4.339 4.422 -0.083 RESID 69 (Q): C 176.272 176.272 176.798 -0.526 RESID 69 (Q): CA 56.935 56.935 56.438 0.497 RESID 69 (Q): CB 29.916 29.916 30.618 -0.702 RESID 69 (Q): H 8.347 8.347 8.519 -0.172 RESID 70 (E): N 122.341 122.341 121.969 0.372 RESID 70 (E): HA 4.491 4.491 4.338 0.153 RESID 70 (E): C 175.832 175.832 175.979 -0.147 RESID 70 (E): CA 55.086 55.086 55.076 0.010 RESID 70 (E): CB 29.538 29.538 28.059 1.479 RESID 70 (E): H 8.237 8.237 8.652 -0.415 RESID 71 (Q): N 119.185 119.185 118.725 0.460 RESID 71 (Q): HA 4.501 4.501 4.293 0.208 RESID 71 (Q): C 173.848 173.848 176.299 -2.451 RESID 71 (Q): CA 59.800 59.800 57.920 1.880 RESID 71 (Q): CB 28.182 28.182 28.893 -0.711 RESID 71 (Q): H 8.206 8.206 7.655 0.551 RESID 72 (H): N 109.549 109.549 111.405 -1.856 RESID 72 (H): HA 4.180 4.180 4.554 -0.374 RESID 72 (H): C 175.790 175.790 174.560 1.230 RESID 72 (H): CA 56.281 56.281 54.714 1.567 RESID 72 (H): CB 31.075 31.075 29.305 1.770 RESID 72 (H): H 7.383 7.383 7.535 -0.152 RESID 73 (M): N 119.174 119.174 120.933 -1.759 RESID 73 (M): HA 4.570 4.570 4.775 -0.205 RESID 73 (M): C 174.242 174.242 174.158 0.084 RESID 73 (M): CA 53.027 53.027 53.870 -0.843 RESID 73 (M): CB 31.709 31.709 34.306 -2.597 RESID 73 (M): H 7.655 7.655 7.528 0.127 RESID 74 (V): N 122.522 122.522 126.335 -3.813 RESID 74 (V): HA 3.923 3.923 4.203 -0.280 RESID 74 (V): C 174.851 174.851 174.593 0.258 RESID 74 (V): CA 61.394 61.394 61.266 0.128 RESID 74 (V): CB 32.787 32.787 32.198 0.589 RESID 74 (V): H 8.443 8.443 8.725 -0.282 RESID 75 (Y): N 125.773 125.773 125.474 0.299 RESID 75 (Y): HA 4.752 4.752 5.058 -0.306 RESID 75 (Y): C 174.923 174.923 176.457 -1.534 RESID 75 (Y): CA 57.812 57.812 56.740 1.072 RESID 75 (Y): CB 38.633 38.633 38.154 0.479 RESID 75 (Y): H 8.256 8.256 8.921 -0.665 RESID 76 (C): N 116.702 116.702 123.583 -6.881 RESID 76 (C): HA 4.747 4.747 4.483 0.264 RESID 76 (C): C 174.231 174.231 176.512 -2.281 RESID 76 (C): CA 56.103 56.103 58.976 -2.873 RESID 76 (C): CB 29.589 29.589 25.345 4.245 RESID 76 (C): H 8.266 8.266 8.615 -0.349 RESID 77 (G): N 111.675 111.675 110.221 1.454 RESID 77 (G): C 174.662 174.662 174.900 -0.238 RESID 77 (G): CA 47.149 47.149 47.028 0.121 RESID 77 (G): H 8.483 8.483 7.727 0.756 RESID 78 (G): N 113.022 113.022 108.175 4.847 RESID 78 (G): C 172.811 172.811 173.456 -0.645 RESID 78 (G): CA 45.752 45.752 44.121 1.631 RESID 78 (G): H 8.892 8.892 8.126 0.766 RESID 79 (D): N 119.457 119.457 120.999 -1.542 RESID 79 (D): HA 4.892 4.892 4.841 0.051 RESID 79 (D): C 176.302 176.302 177.191 -0.889 RESID 79 (D): CA 53.047 53.047 53.378 -0.331 RESID 79 (D): CB 47.271 47.271 43.455 3.816 RESID 79 (D): H 7.795 7.795 7.776 0.019 RESID 80 (L): N 128.421 128.421 126.901 1.520 RESID 80 (L): HA 4.064 4.064 4.158 -0.094 RESID 80 (L): C 179.059 179.059 177.930 1.129 RESID 80 (L): CA 58.523 58.523 57.977 0.546 RESID 80 (L): CB 42.647 42.647 42.271 0.376 RESID 80 (L): H 8.549 8.549 8.745 -0.196 RESID 81 (L): N 118.678 118.678 119.382 -0.704 RESID 81 (L): HA 3.867 3.867 4.106 -0.239 RESID 81 (L): C 178.542 178.542 178.269 0.273 RESID 81 (L): CA 58.526 58.526 58.032 0.494 RESID 81 (L): CB 42.649 42.649 41.501 1.148 RESID 81 (L): H 9.974 9.974 8.921 1.053 RESID 82 (G): N 105.642 105.642 106.408 -0.766 RESID 82 (G): C 176.907 176.907 176.442 0.465 RESID 82 (G): CA 47.993 47.993 47.306 0.687 RESID 82 (G): H 7.543 7.543 8.037 -0.494 RESID 83 (E): N 121.762 121.762 122.552 -0.790 RESID 83 (E): HA 3.982 3.982 4.072 -0.090 RESID 83 (E): C 179.215 179.215 179.341 -0.126 RESID 83 (E): CA 59.161 59.161 59.333 -0.172 RESID 83 (E): CB 29.471 29.471 29.490 -0.019 RESID 83 (E): H 7.537 7.537 8.298 -0.761 RESID 84 (L): N 118.478 118.478 118.443 0.035 RESID 84 (L): HA 4.024 4.024 4.097 -0.073 RESID 84 (L): C 178.842 178.842 178.680 0.162 RESID 84 (L): CA 57.475 57.475 57.101 0.374 RESID 84 (L): CB 42.392 42.392 41.884 0.508 RESID 84 (L): H 7.717 7.717 8.127 -0.410 RESID 85 (L): N 115.268 115.268 114.183 1.085 RESID 85 (L): HA 3.777 3.777 4.248 -0.471 RESID 85 (L): C 177.773 177.773 178.073 -0.300 RESID 85 (L): CA 56.375 56.375 56.331 0.044 RESID 85 (L): CB 43.893 43.893 42.750 1.143 RESID 85 (L): H 8.091 8.091 7.911 0.180 RESID 86 (G): N 107.339 107.339 107.068 0.271 RESID 86 (G): C 174.143 174.143 174.028 0.115 RESID 86 (G): CA 46.315 46.315 44.926 1.389 RESID 86 (G): H 7.993 7.993 8.050 -0.057 RESID 87 (R): N 113.292 113.292 119.887 -6.595 RESID 87 (R): HA 4.654 4.654 4.623 0.031 RESID 87 (R): C 174.720 174.720 175.466 -0.746 RESID 87 (R): CA 54.160 54.160 55.108 -0.948 RESID 87 (R): CB 34.456 34.456 32.458 1.998 RESID 87 (R): H 7.407 7.407 7.495 -0.088 RESID 88 (Q): N 116.042 116.042 122.315 -6.273 RESID 88 (Q): HA 4.046 4.046 4.354 -0.308 RESID 88 (Q): C 175.946 175.946 174.871 1.075 RESID 88 (Q): CA 57.175 57.175 57.395 -0.220 RESID 88 (Q): CB 29.790 29.790 29.365 0.425 RESID 88 (Q): H 8.660 8.660 8.709 -0.049 RESID 89 (S): N 110.533 110.533 110.373 0.160 RESID 89 (S): HA 5.431 5.431 4.905 0.526 RESID 89 (S): C 173.062 173.062 173.055 0.007 RESID 89 (S): CA 57.019 57.019 56.402 0.617 RESID 89 (S): CB 66.577 66.577 65.763 0.814 RESID 89 (S): H 7.620 7.620 7.455 0.165 RESID 90 (F): N 115.219 115.219 117.734 -2.515 RESID 90 (F): HA 4.695 4.695 4.897 -0.202 RESID 90 (F): C 175.233 175.233 172.342 2.891 RESID 90 (F): CA 57.095 57.095 56.906 0.189 RESID 90 (F): CB 40.346 40.346 40.347 -0.001 RESID 90 (F): H 8.557 8.557 7.673 0.884 RESID 91 (S): N 113.681 113.681 114.134 -0.453 RESID 91 (S): HA 5.391 5.391 5.193 0.198 RESID 91 (S): CA 54.564 54.564 54.930 -0.366 RESID 91 (S): CB 65.366 65.366 65.790 -0.424 RESID 91 (S): H 9.006 9.006 8.137 0.869 RESID 92 (V): N 121.388 121.388 127.486 -6.098 RESID 92 (V): HA 3.943 3.943 3.833 0.110 RESID 92 (V): CA 64.195 64.195 65.427 -1.232 RESID 92 (V): CB 31.231 31.231 32.024 -0.793 RESID 92 (V): H 8.983 8.983 9.094 -0.111 RESID 93 (K): N 116.161 116.161 118.379 -2.218 RESID 93 (K): HA 3.983 3.983 4.321 -0.338 RESID 93 (K): C 177.088 177.088 175.892 1.196 RESID 93 (K): CA 57.181 57.181 56.743 0.438 RESID 93 (K): CB 32.124 32.124 33.290 -1.166 RESID 93 (K): H 8.078 8.078 7.749 0.329 RESID 94 (D): N 115.406 115.406 119.073 -3.667 RESID 94 (D): HA 4.949 4.949 4.984 -0.035 RESID 94 (D): CA 51.557 51.557 51.614 -0.057 RESID 94 (D): CB 41.445 41.445 41.330 0.115 RESID 94 (D): H 7.385 7.385 7.780 -0.395 RESID 95 (P): HA 4.437 4.437 4.676 -0.239 RESID 95 (P): CA 63.889 63.889 63.394 0.495 RESID 95 (P): CB 32.760 32.760 31.673 1.087 RESID 96 (S): N 118.819 118.819 117.107 1.712 RESID 96 (S): HA 4.220 4.220 4.301 -0.081 RESID 96 (S): CA 64.406 64.406 63.432 0.974 RESID 96 (S): CB 61.862 61.862 61.929 -0.067 RESID 96 (S): H 8.104 8.104 8.060 0.044 RESID 97 (P): HA 4.349 4.349 4.331 0.018 RESID 97 (P): CA 65.911 65.911 65.330 0.581 RESID 97 (P): CB 31.495 31.495 31.328 0.167 RESID 98 (L): N 118.063 118.063 120.562 -2.499 RESID 98 (L): HA 3.603 3.603 3.757 -0.154 RESID 98 (L): CA 57.101 57.101 57.722 -0.621 RESID 98 (L): CB 41.396 41.396 41.504 -0.108 RESID 98 (L): H 7.087 7.087 7.287 -0.200 RESID 99 (Y): N 118.063 118.063 118.704 -0.641 RESID 99 (Y): HA 4.144 4.144 4.029 0.115 RESID 99 (Y): C 178.914 178.914 178.093 0.821 RESID 99 (Y): CA 61.268 61.268 62.376 -1.108 RESID 99 (Y): CB 36.968 36.968 37.852 -0.885 RESID 99 (Y): H 7.594 7.594 8.577 -0.983 RESID 100 (D): N 119.682 119.682 119.973 -0.291 RESID 100 (D): HA 4.326 4.326 4.310 0.016 RESID 100 (D): C 177.737 177.737 178.307 -0.570 RESID 100 (D): CA 57.875 57.875 57.414 0.461 RESID 100 (D): CB 41.088 41.088 40.904 0.184 RESID 100 (D): H 8.315 8.315 8.124 0.191 RESID 101 (M): N 118.784 118.784 118.396 0.388 RESID 101 (M): HA 3.969 3.969 4.121 -0.152 RESID 101 (M): C 180.080 180.080 177.935 2.145 RESID 101 (M): CA 59.420 59.420 58.499 0.921 RESID 101 (M): CB 31.642 31.642 32.216 -0.574 RESID 101 (M): H 7.245 7.245 7.895 -0.650 RESID 102 (L): N 121.572 121.572 120.585 0.987 RESID 102 (L): HA 3.701 3.701 3.818 -0.117 RESID 102 (L): C 178.566 178.566 179.346 -0.780 RESID 102 (L): CA 58.743 58.743 57.789 0.954 RESID 102 (L): CB 41.446 41.446 41.305 0.141 RESID 102 (L): H 8.471 8.471 8.365 0.106 RESID 103 (R): N 117.180 117.180 115.876 1.304 RESID 103 (R): HA 3.970 3.970 4.100 -0.130 RESID 103 (R): C 178.818 178.818 177.307 1.511 RESID 103 (R): CA 59.503 59.503 58.530 0.973 RESID 103 (R): CB 30.216 30.216 30.301 -0.085 RESID 103 (R): H 7.933 7.933 8.057 -0.124 RESID 104 (K): N 114.206 114.206 115.935 -1.729 RESID 104 (K): HA 4.216 4.216 4.377 -0.161 RESID 104 (K): C 177.556 177.556 176.442 1.114 RESID 104 (K): CA 57.753 57.753 56.699 1.054 RESID 104 (K): CB 34.100 34.100 32.683 1.417 RESID 104 (K): H 7.171 7.171 7.574 -0.403 RESID 105 (N): N 114.097 114.097 117.484 -3.387 RESID 105 (N): HA 4.731 4.731 4.781 -0.050 RESID 105 (N): C 172.822 172.822 175.430 -2.608 RESID 105 (N): CA 54.843 54.843 54.707 0.136 RESID 105 (N): CB 42.341 42.341 41.445 0.896 RESID 105 (N): H 7.661 7.661 7.769 -0.108 RESID 106 (L): N 118.656 118.656 117.958 0.698 RESID 106 (L): HA 4.671 4.671 4.824 -0.153 RESID 106 (L): C 175.658 175.658 178.612 -2.954 RESID 106 (L): CA 54.158 54.158 53.992 0.166 RESID 106 (L): CB 43.610 43.610 43.185 0.425 RESID 106 (L): H 7.440 7.440 8.243 -0.803 RESID 107 (V): N 122.765 122.765 117.797 4.968 RESID 107 (V): HA 4.214 4.214 4.165 0.049 RESID 107 (V): C 176.054 176.054 175.353 0.701 RESID 107 (V): CA 62.143 62.143 62.179 -0.036 RESID 107 (V): CB 33.556 33.556 29.388 4.168 RESID 107 (V): H 8.158 8.158 8.110 0.048 RESID 108 (T): N 120.921 120.921 115.304 5.617 RESID 108 (T): HA 4.332 4.332 3.956 0.376 RESID 108 (T): C 174.216 174.216 173.945 0.271 RESID 108 (T): CA 62.726 62.726 63.509 -0.783 RESID 108 (T): CB 69.777 69.777 67.581 2.196 RESID 108 (T): H 8.524 8.524 8.050 0.474 RESID 109 (L): N 125.518 125.518 121.974 3.544 RESID 109 (L): HA 4.355 4.355 4.206 0.149 RESID 109 (L): C 176.523 176.523 175.653 0.870 RESID 109 (L): CA 55.047 55.047 54.983 0.065 RESID 109 (L): CB 42.590 42.590 40.644 1.946 RESID 109 (L): H 8.312 8.312 8.173 0.139 RESID 110 (A): N 125.099 125.099 126.803 -1.704 RESID 110 (A): HA 4.366 4.366 4.841 -0.475 RESID 110 (A): C 176.847 176.847 175.957 0.890 RESID 110 (A): CA 52.628 52.628 51.795 0.833 RESID 110 (A): CB 19.706 19.706 21.718 -2.012 RESID 110 (A): H 8.257 8.257 8.162 0.095 N HA C CA CB H RESID 25 (N): -3.818 -0.104 0.334 0.610 0.067 -0.349 RESID 26 (Q): -2.339 0.055 0.791 0.086 2.888 -0.143 RESID 27 (V): -8.111 0.552 0.110 -3.869 1.363 1.021 RESID 28 (R): -4.740 0.725 ----- -1.042 0.604 0.499 RESID 29 (P): ----- 0.270 ----- 0.864 -1.166 ----- RESID 30 (K): 1.894 -0.217 0.237 1.823 -0.433 0.497 RESID 31 (L): -4.999 -0.149 ----- 1.460 -0.242 -0.290 RESID 32 (P): ----- -0.082 ----- 0.693 0.435 ----- RESID 33 (L): -5.055 -0.286 -0.730 -0.504 0.095 -1.006 RESID 34 (L): -0.782 -0.444 -0.878 -0.538 0.092 -0.477 RESID 35 (K): -2.879 -0.117 1.056 1.374 0.874 0.076 RESID 36 (I): -0.751 -0.132 -1.342 1.009 0.348 -0.519 RESID 37 (L): -4.034 0.123 1.464 -0.138 -1.704 -0.497 RESID 38 (H): -0.491 0.586 2.118 -1.831 0.840 0.314 RESID 39 (A): 2.586 0.117 0.160 0.900 -0.524 -0.137 RESID 40 (A): -0.514 0.070 -1.185 -0.603 1.757 -0.333 RESID 41 (G): -0.058 ----- 0.278 0.113 ----- -0.003 RESID 42 (A): 0.732 -0.643 0.359 1.041 -0.550 -0.028 RESID 43 (Q): -0.443 0.503 -0.234 -0.678 1.344 0.139 RESID 44 (G): -4.217 ----- -0.307 -0.539 ----- 0.204 RESID 45 (E): -3.333 0.510 -0.924 0.848 2.745 -0.219 RESID 46 (M): -4.198 0.714 0.172 0.232 4.125 -0.417 RESID 47 (F): -3.448 0.169 1.383 2.182 6.528 1.096 RESID 48 (T): -1.011 0.468 0.044 0.552 1.018 1.029 RESID 49 (V): 1.220 -0.153 -0.359 0.450 -0.084 0.128 RESID 50 (K): -0.145 -0.062 0.926 0.168 0.914 -0.410 RESID 51 (E): -0.069 -0.024 -0.383 0.836 1.922 0.134 RESID 52 (V): -2.040 -0.382 -0.958 1.035 -0.577 -0.449 RESID 53 (M): -2.388 0.069 0.069 1.014 1.780 -0.165 RESID 54 (H): -2.513 0.045 1.135 -0.975 0.431 0.181 RESID 55 (Y): -1.403 -0.247 ----- 2.221 1.395 0.007 RESID 56 (L): 0.979 -0.060 ----- 0.440 0.934 0.032 RESID 57 (G): -1.719 ----- ----- 0.146 ----- -0.723 RESID 58 (Q): -3.069 0.013 ----- -0.500 0.345 -0.500 RESID 59 (Y): -0.127 -0.359 -1.630 0.417 0.092 0.072 RESID 60 (I): -3.276 -0.308 -0.282 -0.182 0.586 -0.868 RESID 61 (M): -1.856 0.287 1.901 0.174 -0.150 -0.396 RESID 62 (V): 1.755 -0.007 1.170 0.355 0.003 0.811 RESID 63 (K): -0.668 -0.221 -0.733 0.495 -1.314 0.023 RESID 64 (Q): 0.352 -0.581 -0.184 0.702 0.319 -0.382 RESID 65 (L): -5.700 -0.093 0.196 1.039 2.664 -0.175 RESID 66 (Y): -2.271 0.117 0.220 -0.815 -1.095 -0.843 RESID 67 (D): 0.887 -0.393 -0.232 1.046 -0.505 0.089 RESID 68 (Q): -1.045 -0.282 0.905 1.012 0.971 -0.164 RESID 69 (Q): -4.324 -0.083 -0.526 0.497 -0.702 -0.172 RESID 70 (E): 0.372 0.153 -0.147 0.010 1.479 -0.415 RESID 71 (Q): 0.460 0.208 -2.451 1.880 -0.711 0.551 RESID 72 (H): -1.856 -0.374 1.230 1.567 1.770 -0.152 RESID 73 (M): -1.759 -0.205 0.084 -0.843 -2.597 0.127 RESID 74 (V): -3.813 -0.280 0.258 0.128 0.589 -0.282 RESID 75 (Y): 0.299 -0.306 -1.534 1.072 0.479 -0.665 RESID 76 (C): -6.881 0.264 -2.281 -2.873 4.245 -0.349 RESID 77 (G): 1.454 ----- -0.238 0.121 ----- 0.756 RESID 78 (G): 4.847 ----- -0.645 1.631 ----- 0.766 RESID 79 (D): -1.542 0.051 -0.889 -0.331 3.816 0.019 RESID 80 (L): 1.520 -0.094 1.129 0.546 0.376 -0.196 RESID 81 (L): -0.704 -0.239 0.273 0.494 1.148 1.053 RESID 82 (G): -0.766 ----- 0.465 0.687 ----- -0.494 RESID 83 (E): -0.790 -0.090 -0.126 -0.172 -0.019 -0.761 RESID 84 (L): 0.035 -0.073 0.162 0.374 0.508 -0.410 RESID 85 (L): 1.085 -0.471 -0.300 0.044 1.143 0.180 RESID 86 (G): 0.271 ----- 0.115 1.389 ----- -0.057 RESID 87 (R): -6.595 0.031 -0.746 -0.948 1.998 -0.088 RESID 88 (Q): -6.273 -0.308 1.075 -0.220 0.425 -0.049 RESID 89 (S): 0.160 0.526 0.007 0.617 0.814 0.165 RESID 90 (F): -2.515 -0.202 2.891 0.189 -0.001 0.884 RESID 91 (S): -0.453 0.198 ----- -0.366 -0.424 0.869 RESID 92 (V): -6.098 0.110 ----- -1.232 -0.793 -0.111 RESID 93 (K): -2.218 -0.338 1.196 0.438 -1.166 0.329 RESID 94 (D): -3.667 -0.035 ----- -0.057 0.115 -0.395 RESID 95 (P): ----- -0.239 ----- 0.495 1.087 ----- RESID 96 (S): 1.712 -0.081 ----- 0.974 -0.067 0.044 RESID 97 (P): ----- 0.018 ----- 0.581 0.167 ----- RESID 98 (L): -2.499 -0.154 ----- -0.621 -0.108 -0.200 RESID 99 (Y): -0.641 0.115 0.821 -1.108 -0.885 -0.983 RESID 100 (D): -0.291 0.016 -0.570 0.461 0.184 0.191 RESID 101 (M): 0.388 -0.152 2.145 0.921 -0.574 -0.650 RESID 102 (L): 0.987 -0.117 -0.780 0.954 0.141 0.106 RESID 103 (R): 1.304 -0.130 1.511 0.973 -0.085 -0.124 RESID 104 (K): -1.729 -0.161 1.114 1.054 1.417 -0.403 RESID 105 (N): -3.387 -0.050 -2.608 0.136 0.896 -0.108 RESID 106 (L): 0.698 -0.153 -2.954 0.166 0.425 -0.803 RESID 107 (V): 4.968 0.049 0.701 -0.036 4.168 0.048 RESID 108 (T): 5.617 0.376 0.271 -0.783 2.196 0.474 RESID 109 (L): 3.544 0.149 0.870 0.065 1.946 0.139 RESID 110 (A): -1.704 -0.475 0.890 0.833 -2.012 0.095 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 83 Average Difference: 1.270 +/- 2.658 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 94 Average Difference: 0.030 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 72 Average Difference: -0.063 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 87 Average Difference: -0.255 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 80 Average Difference: -0.649 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 83 Average Difference: 0.055 +/- 0.479 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.316 -1.647 RESID 24 (I): HA 4.147 4.147 3.940 0.207 RESID 24 (I): C 175.650 175.650 176.328 -0.678 RESID 24 (I): CA 61.342 61.342 62.480 -1.138 RESID 24 (I): CB 38.977 38.977 37.558 1.419 RESID 24 (I): H 8.122 8.122 8.572 -0.450 RESID 25 (N): N 121.886 121.886 124.797 -2.911 RESID 25 (N): HA 4.702 4.702 4.675 0.027 RESID 25 (N): C 174.775 174.775 174.546 0.229 RESID 25 (N): CA 53.730 53.730 53.524 0.206 RESID 25 (N): CB 39.301 39.301 39.398 -0.097 RESID 25 (N): H 8.436 8.436 8.997 -0.561 RESID 26 (Q): N 118.706 118.706 118.354 0.352 RESID 26 (Q): HA 4.582 4.582 4.556 0.026 RESID 26 (Q): C 175.291 175.291 173.833 1.458 RESID 26 (Q): CA 55.640 55.640 55.386 0.254 RESID 26 (Q): CB 32.218 32.218 30.197 2.021 RESID 26 (Q): H 8.208 8.208 7.992 0.216 RESID 27 (V): N 113.658 113.658 120.330 -6.672 RESID 27 (V): HA 4.876 4.876 4.237 0.639 RESID 27 (V): C 173.900 173.900 174.238 -0.338 RESID 27 (V): CA 59.116 59.116 61.891 -2.775 RESID 27 (V): CB 36.014 36.014 35.242 0.772 RESID 27 (V): H 9.401 9.401 8.264 1.137 RESID 28 (R): N 121.535 121.535 123.352 -1.817 RESID 28 (R): HA 5.457 5.457 4.827 0.630 RESID 28 (R): CA 52.571 52.571 52.882 -0.311 RESID 28 (R): CB 33.652 33.652 31.506 2.147 RESID 28 (R): H 8.904 8.904 8.346 0.558 RESID 29 (P): HA 5.009 5.009 4.790 0.219 RESID 29 (P): CA 61.940 61.940 61.703 0.237 RESID 29 (P): CB 32.254 32.254 33.851 -1.597 RESID 30 (K): N 121.258 121.258 119.135 2.123 RESID 30 (K): HA 4.201 4.201 4.517 -0.316 RESID 30 (K): C 177.557 177.557 177.560 -0.003 RESID 30 (K): CA 57.385 57.385 54.695 2.690 RESID 30 (K): CB 33.850 33.850 34.896 -1.046 RESID 30 (K): H 8.477 8.477 8.192 0.285 RESID 31 (L): N 121.577 121.577 126.090 -4.513 RESID 31 (L): HA 4.062 4.062 4.186 -0.124 RESID 31 (L): CA 60.196 60.196 59.648 0.548 RESID 31 (L): CB 39.775 39.775 40.253 -0.478 RESID 31 (L): H 8.599 8.599 9.014 -0.415 RESID 32 (P): HA 4.137 4.137 4.229 -0.092 RESID 32 (P): CA 66.485 66.485 65.097 1.388 RESID 32 (P): CB 31.586 31.586 31.072 0.514 RESID 33 (L): N 113.299 113.299 118.931 -5.632 RESID 33 (L): HA 3.975 3.975 4.359 -0.384 RESID 33 (L): C 177.726 177.726 177.649 0.077 RESID 33 (L): CA 56.140 56.140 55.387 0.753 RESID 33 (L): CB 41.830 41.830 42.655 -0.825 RESID 33 (L): H 6.610 6.610 7.481 -0.871 RESID 34 (L): N 121.730 121.730 122.054 -0.324 RESID 34 (L): HA 3.396 3.396 3.800 -0.404 RESID 34 (L): C 177.467 177.467 178.288 -0.821 RESID 34 (L): CA 58.261 58.261 58.532 -0.271 RESID 34 (L): CB 41.836 41.836 41.778 0.058 RESID 34 (L): H 8.411 8.411 8.839 -0.428 RESID 35 (K): N 114.927 114.927 117.088 -2.161 RESID 35 (K): HA 3.804 3.804 3.939 -0.135 RESID 35 (K): C 180.207 180.207 179.101 1.106 RESID 35 (K): CA 60.140 60.140 58.545 1.595 RESID 35 (K): CB 32.569 32.569 31.666 0.903 RESID 35 (K): H 7.964 7.964 8.157 -0.193 RESID 36 (I): N 119.935 119.935 120.155 -0.220 RESID 36 (I): HA 3.303 3.303 3.558 -0.255 RESID 36 (I): C 176.418 176.418 177.926 -1.508 RESID 36 (I): CA 64.484 64.484 62.921 1.563 RESID 36 (I): CB 37.629 37.629 36.399 1.230 RESID 36 (I): H 6.739 6.739 7.475 -0.736 RESID 37 (L): N 116.682 116.682 120.643 -3.961 RESID 37 (L): HA 3.528 3.528 3.442 0.086 RESID 37 (L): C 180.263 180.263 179.057 1.206 RESID 37 (L): CA 58.225 58.225 58.139 0.086 RESID 37 (L): CB 39.142 39.142 40.590 -1.448 RESID 37 (L): H 7.633 7.633 7.682 -0.049 RESID 38 (H): N 117.463 117.463 117.698 -0.235 RESID 38 (H): HA 4.682 4.682 4.184 0.498 RESID 38 (H): C 179.936 179.936 177.898 2.038 RESID 38 (H): CA 57.291 57.291 58.940 -1.649 RESID 38 (H): CB 30.732 30.732 29.862 0.870 RESID 38 (H): H 8.932 8.932 8.597 0.335 RESID 39 (A): N 124.102 124.102 121.792 2.310 RESID 39 (A): HA 4.251 4.251 4.150 0.101 RESID 39 (A): C 178.764 178.764 178.616 0.148 RESID 39 (A): CA 55.123 55.123 54.135 0.988 RESID 39 (A): CB 18.111 18.111 18.589 -0.478 RESID 39 (A): H 7.951 7.951 8.093 -0.142 RESID 40 (A): N 118.164 118.164 118.875 -0.711 RESID 40 (A): HA 4.421 4.421 4.341 0.080 RESID 40 (A): C 176.261 176.261 177.704 -1.443 RESID 40 (A): CA 52.136 52.136 52.891 -0.754 RESID 40 (A): CB 21.112 21.112 19.262 1.851 RESID 40 (A): H 7.647 7.647 7.989 -0.342 RESID 41 (G): N 103.894 103.894 104.580 -0.686 RESID 41 (G): C 174.412 174.412 174.449 -0.037 RESID 41 (G): CA 44.854 44.854 44.566 0.288 RESID 41 (G): H 7.677 7.677 7.790 -0.113 RESID 42 (A): N 123.549 123.549 122.749 0.800 RESID 42 (A): HA 3.630 3.630 4.348 -0.718 RESID 42 (A): C 175.956 175.956 175.280 0.676 RESID 42 (A): CA 52.680 52.680 51.786 0.894 RESID 42 (A): CB 19.233 19.233 20.004 -0.771 RESID 42 (A): H 7.559 7.559 7.638 -0.079 RESID 43 (Q): N 117.516 117.516 117.078 0.438 RESID 43 (Q): HA 4.378 4.378 3.572 0.806 RESID 43 (Q): C 175.528 175.528 175.114 0.414 RESID 43 (Q): CA 54.619 54.619 55.538 -0.919 RESID 43 (Q): CB 32.196 32.196 30.895 1.301 RESID 43 (Q): H 8.531 8.531 8.209 0.322 RESID 44 (G): N 108.084 108.084 114.682 -6.598 RESID 44 (G): C 174.073 174.073 174.463 -0.390 RESID 44 (G): CA 44.623 44.623 44.843 -0.220 RESID 44 (G): H 8.535 8.535 8.309 0.226 RESID 45 (E): N 114.485 114.485 122.916 -8.431 RESID 45 (E): HA 4.610 4.610 3.919 0.691 RESID 45 (E): C 174.007 174.007 174.497 -0.490 RESID 45 (E): CA 56.850 56.850 55.442 1.408 RESID 45 (E): CB 33.035 33.035 28.139 4.896 RESID 45 (E): H 8.293 8.293 8.679 -0.386 RESID 46 (M): N 115.370 115.370 119.171 -3.801 RESID 46 (M): HA 5.047 5.047 4.410 0.637 RESID 46 (M): C 174.637 174.637 173.672 0.965 RESID 46 (M): CA 54.239 54.239 54.813 -0.574 RESID 46 (M): CB 35.727 35.727 34.710 1.017 RESID 46 (M): H 6.871 6.871 6.825 0.046 RESID 47 (F): N 118.922 118.922 120.178 -1.256 RESID 47 (F): HA 5.104 5.104 4.930 0.174 RESID 47 (F): C 175.742 175.742 174.427 1.315 RESID 47 (F): CA 57.365 57.365 55.054 2.311 RESID 47 (F): CB 46.882 46.882 40.660 6.221 RESID 47 (F): H 8.611 8.611 7.894 0.717 RESID 48 (T): N 110.603 110.603 112.524 -1.921 RESID 48 (T): HA 4.982 4.982 4.448 0.534 RESID 48 (T): C 176.666 176.666 176.053 0.613 RESID 48 (T): CA 61.021 61.021 59.794 1.228 RESID 48 (T): CB 71.136 71.136 70.884 0.252 RESID 48 (T): H 9.113 9.113 8.048 1.065 RESID 49 (V): N 121.595 121.595 122.013 -0.418 RESID 49 (V): HA 3.393 3.393 3.686 -0.293 RESID 49 (V): C 177.726 177.726 177.472 0.254 RESID 49 (V): CA 68.209 68.209 65.925 2.284 RESID 49 (V): CB 31.361 31.361 31.740 -0.379 RESID 49 (V): H 9.074 9.074 8.924 0.150 RESID 50 (K): N 118.504 118.504 118.249 0.255 RESID 50 (K): HA 3.959 3.959 3.983 -0.024 RESID 50 (K): C 180.060 180.060 178.911 1.149 RESID 50 (K): CA 59.920 59.920 59.975 -0.055 RESID 50 (K): CB 32.807 32.807 31.811 0.996 RESID 50 (K): H 8.131 8.131 8.407 -0.276 RESID 51 (E): N 119.547 119.547 119.128 0.419 RESID 51 (E): HA 4.038 4.038 4.208 -0.170 RESID 51 (E): C 178.583 178.583 178.864 -0.281 RESID 51 (E): CA 59.856 59.856 58.411 1.445 RESID 51 (E): CB 31.402 31.402 29.742 1.660 RESID 51 (E): H 7.882 7.882 7.863 0.019 RESID 52 (V): N 119.078 119.078 121.600 -2.522 RESID 52 (V): HA 3.254 3.254 3.586 -0.332 RESID 52 (V): C 177.546 177.546 178.477 -0.931 RESID 52 (V): CA 67.861 67.861 66.879 0.981 RESID 52 (V): CB 31.231 31.231 31.697 -0.466 RESID 52 (V): H 8.258 8.258 8.704 -0.446 RESID 53 (M): N 114.606 114.606 116.543 -1.937 RESID 53 (M): HA 4.231 4.231 4.136 0.095 RESID 53 (M): C 178.640 178.640 178.445 0.195 RESID 53 (M): CA 57.902 57.902 56.968 0.934 RESID 53 (M): CB 32.640 32.640 30.777 1.863 RESID 53 (M): H 8.201 8.201 8.481 -0.280 RESID 54 (H): N 118.707 118.707 121.146 -2.439 RESID 54 (H): HA 4.146 4.146 4.098 0.048 RESID 54 (H): C 178.531 178.531 177.341 1.190 RESID 54 (H): CA 60.012 60.012 60.775 -0.763 RESID 54 (H): CB 30.160 30.160 29.621 0.539 RESID 54 (H): H 8.122 8.122 7.648 0.474 RESID 55 (Y): N 116.875 116.875 118.130 -1.255 RESID 55 (Y): HA 3.868 3.868 4.033 -0.165 RESID 55 (Y): CA 63.737 63.737 61.572 2.165 RESID 55 (Y): CB 39.034 39.034 37.595 1.439 RESID 55 (Y): H 8.480 8.480 8.327 0.153 RESID 56 (L): N 120.976 120.976 119.829 1.147 RESID 56 (L): HA 3.831 3.831 3.856 -0.025 RESID 56 (L): CA 58.363 58.363 57.827 0.536 RESID 56 (L): CB 42.392 42.392 41.521 0.871 RESID 56 (L): H 8.452 8.452 8.440 0.012 RESID 57 (G): N 105.050 105.050 106.629 -1.579 RESID 57 (G): CA 47.146 47.146 47.202 -0.056 RESID 57 (G): H 7.710 7.710 8.550 -0.840 RESID 58 (Q): N 119.017 119.017 121.828 -2.811 RESID 58 (Q): HA 3.827 3.827 3.937 -0.110 RESID 58 (Q): CA 58.678 58.678 58.363 0.315 RESID 58 (Q): CB 28.875 28.875 28.104 0.771 RESID 58 (Q): H 7.649 7.649 8.255 -0.606 RESID 59 (Y): N 120.995 120.995 122.350 -1.355 RESID 59 (Y): HA 3.804 3.804 4.193 -0.389 RESID 59 (Y): C 176.215 176.215 177.336 -1.121 RESID 59 (Y): CA 62.565 62.565 62.123 0.442 RESID 59 (Y): CB 38.603 38.603 38.718 -0.114 RESID 59 (Y): H 8.500 8.500 8.222 0.278 RESID 60 (I): N 116.781 116.781 120.184 -3.403 RESID 60 (I): HA 3.275 3.275 3.590 -0.315 RESID 60 (I): C 177.952 177.952 178.232 -0.280 RESID 60 (I): CA 65.670 65.670 65.888 -0.217 RESID 60 (I): CB 38.558 38.558 37.877 0.681 RESID 60 (I): H 7.612 7.612 8.427 -0.815 RESID 61 (M): N 115.626 115.626 118.449 -2.823 RESID 61 (M): HA 4.529 4.529 4.200 0.329 RESID 61 (M): C 180.579 180.579 178.578 2.001 RESID 61 (M): CA 57.662 57.662 58.482 -0.820 RESID 61 (M): CB 31.449 31.449 32.081 -0.632 RESID 61 (M): H 7.717 7.717 8.026 -0.309 RESID 62 (V): N 120.907 120.907 118.752 2.155 RESID 62 (V): HA 3.829 3.829 3.711 0.118 RESID 62 (V): C 178.786 178.786 177.923 0.863 RESID 62 (V): CA 66.001 66.001 65.316 0.685 RESID 62 (V): CB 31.983 31.983 31.891 0.092 RESID 62 (V): H 9.021 9.021 8.073 0.948 RESID 63 (K): N 116.704 116.704 118.301 -1.597 RESID 63 (K): HA 4.057 4.057 4.152 -0.095 RESID 63 (K): C 174.784 174.784 175.890 -1.106 RESID 63 (K): CA 56.083 56.083 55.686 0.397 RESID 63 (K): CB 31.332 31.332 32.361 -1.029 RESID 63 (K): H 7.824 7.824 8.036 -0.212 RESID 64 (Q): N 115.371 115.371 113.639 1.732 RESID 64 (Q): HA 3.621 3.621 4.127 -0.506 RESID 64 (Q): C 175.550 175.550 175.635 -0.085 RESID 64 (Q): CA 56.979 56.979 56.260 0.719 RESID 64 (Q): CB 26.248 26.248 25.878 0.370 RESID 64 (Q): H 7.653 7.653 8.141 -0.488 RESID 65 (L): N 115.332 115.332 121.092 -5.760 RESID 65 (L): HA 4.435 4.435 4.581 -0.146 RESID 65 (L): C 175.979 175.979 175.524 0.455 RESID 65 (L): CA 54.601 54.601 53.855 0.746 RESID 65 (L): CB 41.936 41.936 40.464 1.472 RESID 65 (L): H 8.059 8.059 8.226 -0.167 RESID 66 (Y): N 113.240 113.240 114.793 -1.553 RESID 66 (Y): HA 5.260 5.260 5.084 0.176 RESID 66 (Y): C 174.107 174.107 173.849 0.258 RESID 66 (Y): CA 54.674 54.674 55.074 -0.400 RESID 66 (Y): CB 39.759 39.759 40.834 -1.075 RESID 66 (Y): H 6.845 6.845 7.263 -0.418 RESID 67 (D): N 122.255 122.255 121.165 1.090 RESID 67 (D): HA 4.435 4.435 4.824 -0.389 RESID 67 (D): C 176.779 176.779 176.977 -0.198 RESID 67 (D): CA 53.786 53.786 53.227 0.559 RESID 67 (D): CB 43.359 43.359 43.755 -0.397 RESID 67 (D): H 8.341 8.341 8.228 0.113 RESID 68 (Q): N 123.090 123.090 123.705 -0.615 RESID 68 (Q): HA 3.881 3.881 4.170 -0.289 RESID 68 (Q): C 177.122 177.122 176.631 0.491 RESID 68 (Q): CA 58.889 58.889 58.064 0.825 RESID 68 (Q): CB 29.065 29.065 28.617 0.448 RESID 68 (Q): H 8.552 8.552 8.690 -0.138 RESID 69 (Q): N 115.295 115.295 119.224 -3.929 RESID 69 (Q): HA 4.339 4.339 4.468 -0.129 RESID 69 (Q): C 176.272 176.272 176.755 -0.483 RESID 69 (Q): CA 56.935 56.935 56.459 0.476 RESID 69 (Q): CB 29.916 29.916 30.585 -0.669 RESID 69 (Q): H 8.347 8.347 8.525 -0.178 RESID 70 (E): N 122.341 122.341 122.351 -0.010 RESID 70 (E): HA 4.491 4.491 4.620 -0.129 RESID 70 (E): C 175.832 175.832 176.372 -0.540 RESID 70 (E): CA 55.086 55.086 55.256 -0.170 RESID 70 (E): CB 29.538 29.538 28.442 1.096 RESID 70 (E): H 8.237 8.237 8.749 -0.512 RESID 71 (Q): N 119.185 119.185 119.115 0.070 RESID 71 (Q): HA 4.501 4.501 4.346 0.155 RESID 71 (Q): C 173.848 173.848 176.208 -2.360 RESID 71 (Q): CA 59.800 59.800 57.937 1.863 RESID 71 (Q): CB 28.182 28.182 28.955 -0.773 RESID 71 (Q): H 8.206 8.206 7.849 0.357 RESID 72 (H): N 109.549 109.549 111.569 -2.020 RESID 72 (H): HA 4.180 4.180 4.500 -0.320 RESID 72 (H): C 175.790 175.790 174.135 1.655 RESID 72 (H): CA 56.281 56.281 55.561 0.720 RESID 72 (H): CB 31.075 31.075 29.848 1.227 RESID 72 (H): H 7.383 7.383 8.128 -0.745 RESID 73 (M): N 119.174 119.174 120.819 -1.645 RESID 73 (M): HA 4.570 4.570 4.607 -0.037 RESID 73 (M): C 174.242 174.242 173.864 0.378 RESID 73 (M): CA 53.027 53.027 53.830 -0.803 RESID 73 (M): CB 31.709 31.709 34.251 -2.542 RESID 73 (M): H 7.655 7.655 7.425 0.230 RESID 74 (V): N 122.522 122.522 126.134 -3.612 RESID 74 (V): HA 3.923 3.923 4.203 -0.280 RESID 74 (V): C 174.851 174.851 174.494 0.357 RESID 74 (V): CA 61.394 61.394 61.247 0.147 RESID 74 (V): CB 32.787 32.787 32.303 0.484 RESID 74 (V): H 8.443 8.443 8.648 -0.205 RESID 75 (Y): N 125.773 125.773 124.737 1.036 RESID 75 (Y): HA 4.752 4.752 5.107 -0.355 RESID 75 (Y): C 174.923 174.923 176.678 -1.755 RESID 75 (Y): CA 57.812 57.812 56.612 1.200 RESID 75 (Y): CB 38.633 38.633 38.540 0.093 RESID 75 (Y): H 8.256 8.256 8.970 -0.714 RESID 76 (C): N 116.702 116.702 123.598 -6.896 RESID 76 (C): HA 4.747 4.747 4.441 0.306 RESID 76 (C): C 174.231 174.231 176.620 -2.389 RESID 76 (C): CA 56.103 56.103 59.628 -3.525 RESID 76 (C): CB 29.589 29.589 25.673 3.916 RESID 76 (C): H 8.266 8.266 8.648 -0.382 RESID 77 (G): N 111.675 111.675 111.219 0.456 RESID 77 (G): C 174.662 174.662 174.811 -0.149 RESID 77 (G): CA 47.149 47.149 47.154 -0.005 RESID 77 (G): H 8.483 8.483 7.950 0.533 RESID 78 (G): N 113.022 113.022 107.466 5.556 RESID 78 (G): C 172.811 172.811 173.204 -0.393 RESID 78 (G): CA 45.752 45.752 44.547 1.205 RESID 78 (G): H 8.892 8.892 8.148 0.744 RESID 79 (D): N 119.457 119.457 120.981 -1.524 RESID 79 (D): HA 4.892 4.892 4.817 0.075 RESID 79 (D): C 176.302 176.302 177.113 -0.811 RESID 79 (D): CA 53.047 53.047 53.407 -0.360 RESID 79 (D): CB 47.271 47.271 43.761 3.510 RESID 79 (D): H 7.795 7.795 7.808 -0.013 RESID 80 (L): N 128.421 128.421 127.060 1.361 RESID 80 (L): HA 4.064 4.064 4.138 -0.074 RESID 80 (L): C 179.059 179.059 177.891 1.168 RESID 80 (L): CA 58.523 58.523 57.807 0.716 RESID 80 (L): CB 42.647 42.647 42.247 0.400 RESID 80 (L): H 8.549 8.549 8.780 -0.231 RESID 81 (L): N 118.678 118.678 120.138 -1.460 RESID 81 (L): HA 3.867 3.867 4.068 -0.201 RESID 81 (L): C 178.542 178.542 178.537 0.005 RESID 81 (L): CA 58.526 58.526 58.153 0.373 RESID 81 (L): CB 42.649 42.649 41.343 1.306 RESID 81 (L): H 9.974 9.974 9.057 0.917 RESID 82 (G): N 105.642 105.642 106.016 -0.374 RESID 82 (G): C 176.907 176.907 176.482 0.425 RESID 82 (G): CA 47.993 47.993 47.195 0.798 RESID 82 (G): H 7.543 7.543 7.719 -0.176 RESID 83 (E): N 121.762 121.762 122.377 -0.615 RESID 83 (E): HA 3.982 3.982 4.081 -0.099 RESID 83 (E): C 179.215 179.215 179.323 -0.108 RESID 83 (E): CA 59.161 59.161 59.454 -0.293 RESID 83 (E): CB 29.471 29.471 29.422 0.049 RESID 83 (E): H 7.537 7.537 8.152 -0.615 RESID 84 (L): N 118.478 118.478 118.341 0.137 RESID 84 (L): HA 4.024 4.024 4.101 -0.077 RESID 84 (L): C 178.842 178.842 178.822 0.020 RESID 84 (L): CA 57.475 57.475 57.048 0.427 RESID 84 (L): CB 42.392 42.392 41.715 0.677 RESID 84 (L): H 7.717 7.717 8.146 -0.429 RESID 85 (L): N 115.268 115.268 113.196 2.072 RESID 85 (L): HA 3.777 3.777 4.224 -0.447 RESID 85 (L): C 177.773 177.773 177.953 -0.180 RESID 85 (L): CA 56.375 56.375 56.272 0.103 RESID 85 (L): CB 43.893 43.893 42.432 1.460 RESID 85 (L): H 8.091 8.091 7.964 0.127 RESID 86 (G): N 107.339 107.339 107.019 0.320 RESID 86 (G): C 174.143 174.143 174.454 -0.311 RESID 86 (G): CA 46.315 46.315 45.119 1.196 RESID 86 (G): H 7.993 7.993 8.085 -0.092 RESID 87 (R): N 113.292 113.292 120.400 -7.108 RESID 87 (R): HA 4.654 4.654 4.609 0.045 RESID 87 (R): C 174.720 174.720 175.574 -0.854 RESID 87 (R): CA 54.160 54.160 54.861 -0.701 RESID 87 (R): CB 34.456 34.456 32.143 2.313 RESID 87 (R): H 7.407 7.407 7.573 -0.166 RESID 88 (Q): N 116.042 116.042 121.769 -5.727 RESID 88 (Q): HA 4.046 4.046 4.320 -0.274 RESID 88 (Q): C 175.946 175.946 174.855 1.091 RESID 88 (Q): CA 57.175 57.175 57.389 -0.214 RESID 88 (Q): CB 29.790 29.790 29.270 0.520 RESID 88 (Q): H 8.660 8.660 8.734 -0.074 RESID 89 (S): N 110.533 110.533 110.170 0.363 RESID 89 (S): HA 5.431 5.431 4.927 0.504 RESID 89 (S): C 173.062 173.062 173.255 -0.193 RESID 89 (S): CA 57.019 57.019 55.930 1.089 RESID 89 (S): CB 66.577 66.577 65.911 0.666 RESID 89 (S): H 7.620 7.620 7.422 0.198 RESID 90 (F): N 115.219 115.219 118.633 -3.414 RESID 90 (F): HA 4.695 4.695 4.881 -0.186 RESID 90 (F): C 175.233 175.233 172.774 2.459 RESID 90 (F): CA 57.095 57.095 56.885 0.210 RESID 90 (F): CB 40.346 40.346 40.527 -0.181 RESID 90 (F): H 8.557 8.557 7.925 0.632 RESID 91 (S): N 113.681 113.681 114.547 -0.866 RESID 91 (S): HA 5.391 5.391 5.100 0.291 RESID 91 (S): CA 54.564 54.564 54.662 -0.098 RESID 91 (S): CB 65.366 65.366 65.663 -0.297 RESID 91 (S): H 9.006 9.006 8.180 0.826 RESID 92 (V): N 121.388 121.388 125.379 -3.991 RESID 92 (V): HA 3.943 3.943 3.905 0.038 RESID 92 (V): CA 64.195 64.195 65.384 -1.189 RESID 92 (V): CB 31.231 31.231 31.386 -0.154 RESID 92 (V): H 8.983 8.983 8.974 0.009 RESID 93 (K): N 116.161 116.161 117.119 -0.958 RESID 93 (K): HA 3.983 3.983 4.391 -0.408 RESID 93 (K): C 177.088 177.088 176.209 0.879 RESID 93 (K): CA 57.181 57.181 56.671 0.510 RESID 93 (K): CB 32.124 32.124 32.764 -0.640 RESID 93 (K): H 8.078 8.078 7.598 0.480 RESID 94 (D): N 115.406 115.406 118.867 -3.461 RESID 94 (D): HA 4.949 4.949 5.083 -0.134 RESID 94 (D): CA 51.557 51.557 51.869 -0.312 RESID 94 (D): CB 41.445 41.445 41.821 -0.376 RESID 94 (D): H 7.385 7.385 7.890 -0.505 RESID 95 (P): HA 4.437 4.437 4.787 -0.350 RESID 95 (P): CA 63.889 63.889 63.453 0.436 RESID 95 (P): CB 32.760 32.760 32.520 0.240 RESID 96 (S): N 118.819 118.819 117.463 1.356 RESID 96 (S): HA 4.220 4.220 4.228 -0.008 RESID 96 (S): CA 64.406 64.406 64.011 0.395 RESID 96 (S): CB 61.862 61.862 61.126 0.736 RESID 96 (S): H 8.104 8.104 8.664 -0.560 RESID 97 (P): HA 4.349 4.349 4.357 -0.008 RESID 97 (P): CA 65.911 65.911 65.126 0.785 RESID 97 (P): CB 31.495 31.495 31.380 0.116 RESID 98 (L): N 118.063 118.063 120.823 -2.760 RESID 98 (L): HA 3.603 3.603 3.821 -0.218 RESID 98 (L): CA 57.101 57.101 58.000 -0.899 RESID 98 (L): CB 41.396 41.396 41.702 -0.306 RESID 98 (L): H 7.087 7.087 7.599 -0.512 RESID 99 (Y): N 118.063 118.063 118.508 -0.445 RESID 99 (Y): HA 4.144 4.144 4.007 0.137 RESID 99 (Y): C 178.914 178.914 177.945 0.969 RESID 99 (Y): CA 61.268 61.268 62.573 -1.305 RESID 99 (Y): CB 36.968 36.968 37.943 -0.975 RESID 99 (Y): H 7.594 7.594 7.829 -0.235 RESID 100 (D): N 119.682 119.682 120.051 -0.369 RESID 100 (D): HA 4.326 4.326 4.313 0.013 RESID 100 (D): C 177.737 177.737 178.308 -0.571 RESID 100 (D): CA 57.875 57.875 57.398 0.477 RESID 100 (D): CB 41.088 41.088 40.889 0.200 RESID 100 (D): H 8.315 8.315 8.294 0.021 RESID 101 (M): N 118.784 118.784 117.824 0.960 RESID 101 (M): HA 3.969 3.969 4.060 -0.091 RESID 101 (M): C 180.080 180.080 178.052 2.028 RESID 101 (M): CA 59.420 59.420 58.979 0.441 RESID 101 (M): CB 31.642 31.642 32.428 -0.787 RESID 101 (M): H 7.245 7.245 7.819 -0.574 RESID 102 (L): N 121.572 121.572 120.344 1.228 RESID 102 (L): HA 3.701 3.701 3.839 -0.138 RESID 102 (L): C 178.566 178.566 179.376 -0.810 RESID 102 (L): CA 58.743 58.743 57.482 1.261 RESID 102 (L): CB 41.446 41.446 41.335 0.111 RESID 102 (L): H 8.471 8.471 8.146 0.325 RESID 103 (R): N 117.180 117.180 116.333 0.847 RESID 103 (R): HA 3.970 3.970 4.068 -0.098 RESID 103 (R): C 178.818 178.818 177.940 0.878 RESID 103 (R): CA 59.503 59.503 59.073 0.430 RESID 103 (R): CB 30.216 30.216 30.157 0.059 RESID 103 (R): H 7.933 7.933 8.224 -0.291 RESID 104 (K): N 114.206 114.206 115.871 -1.665 RESID 104 (K): HA 4.216 4.216 4.387 -0.171 RESID 104 (K): C 177.556 177.556 176.188 1.368 RESID 104 (K): CA 57.753 57.753 57.019 0.734 RESID 104 (K): CB 34.100 34.100 32.980 1.120 RESID 104 (K): H 7.171 7.171 7.630 -0.459 RESID 105 (N): N 114.097 114.097 118.108 -4.011 RESID 105 (N): HA 4.731 4.731 4.833 -0.102 RESID 105 (N): C 172.822 172.822 175.678 -2.856 RESID 105 (N): CA 54.843 54.843 54.568 0.275 RESID 105 (N): CB 42.341 42.341 41.038 1.303 RESID 105 (N): H 7.661 7.661 7.751 -0.090 RESID 106 (L): N 118.656 118.656 120.064 -1.408 RESID 106 (L): HA 4.671 4.671 4.422 0.249 RESID 106 (L): C 175.658 175.658 178.760 -3.102 RESID 106 (L): CA 54.158 54.158 55.384 -1.226 RESID 106 (L): CB 43.610 43.610 42.584 1.026 RESID 106 (L): H 7.440 7.440 8.226 -0.786 RESID 107 (V): N 122.765 122.765 118.837 3.928 RESID 107 (V): HA 4.214 4.214 4.137 0.077 RESID 107 (V): C 176.054 176.054 175.422 0.632 RESID 107 (V): CA 62.143 62.143 61.899 0.244 RESID 107 (V): CB 33.556 33.556 28.970 4.586 RESID 107 (V): H 8.158 8.158 8.066 0.092 RESID 108 (T): N 120.921 120.921 114.398 6.523 RESID 108 (T): HA 4.332 4.332 3.895 0.437 RESID 108 (T): C 174.216 174.216 173.553 0.663 RESID 108 (T): CA 62.726 62.726 63.238 -0.512 RESID 108 (T): CB 69.777 69.777 67.496 2.281 RESID 108 (T): H 8.524 8.524 8.132 0.392 RESID 109 (L): N 125.518 125.518 122.933 2.585 RESID 109 (L): HA 4.355 4.355 4.285 0.070 RESID 109 (L): C 176.523 176.523 175.915 0.608 RESID 109 (L): CA 55.047 55.047 54.530 0.517 RESID 109 (L): CB 42.590 42.590 41.126 1.464 RESID 109 (L): H 8.312 8.312 8.248 0.064 RESID 110 (A): N 125.099 125.099 127.608 -2.509 RESID 110 (A): HA 4.366 4.366 4.759 -0.393 RESID 110 (A): C 176.847 176.847 175.773 1.074 RESID 110 (A): CA 52.628 52.628 51.518 1.110 RESID 110 (A): CB 19.706 19.706 20.965 -1.259 RESID 110 (A): H 8.257 8.257 8.057 0.200 N HA C CA CB H RESID 25 (N): -2.911 0.027 0.229 0.206 -0.097 -0.561 RESID 26 (Q): 0.352 0.026 1.458 0.254 2.021 0.216 RESID 27 (V): -6.672 0.639 -0.338 -2.775 0.772 1.137 RESID 28 (R): -1.817 0.630 ----- -0.311 2.147 0.558 RESID 29 (P): ----- 0.219 ----- 0.237 -1.597 ----- RESID 30 (K): 2.123 -0.316 -0.003 2.690 -1.046 0.285 RESID 31 (L): -4.513 -0.124 ----- 0.548 -0.478 -0.415 RESID 32 (P): ----- -0.092 ----- 1.388 0.514 ----- RESID 33 (L): -5.632 -0.384 0.077 0.753 -0.825 -0.871 RESID 34 (L): -0.324 -0.404 -0.821 -0.271 0.058 -0.428 RESID 35 (K): -2.161 -0.135 1.106 1.595 0.903 -0.193 RESID 36 (I): -0.220 -0.255 -1.508 1.563 1.230 -0.736 RESID 37 (L): -3.961 0.086 1.206 0.086 -1.448 -0.049 RESID 38 (H): -0.235 0.498 2.038 -1.649 0.870 0.335 RESID 39 (A): 2.310 0.101 0.148 0.988 -0.478 -0.142 RESID 40 (A): -0.711 0.080 -1.443 -0.754 1.851 -0.342 RESID 41 (G): -0.686 ----- -0.037 0.288 ----- -0.113 RESID 42 (A): 0.800 -0.718 0.676 0.894 -0.771 -0.079 RESID 43 (Q): 0.438 0.806 0.414 -0.919 1.301 0.322 RESID 44 (G): -6.598 ----- -0.390 -0.220 ----- 0.226 RESID 45 (E): -8.431 0.691 -0.490 1.408 4.896 -0.386 RESID 46 (M): -3.801 0.637 0.965 -0.574 1.017 0.046 RESID 47 (F): -1.256 0.174 1.315 2.311 6.221 0.717 RESID 48 (T): -1.921 0.534 0.613 1.228 0.252 1.065 RESID 49 (V): -0.418 -0.293 0.254 2.284 -0.379 0.150 RESID 50 (K): 0.255 -0.024 1.149 -0.055 0.996 -0.276 RESID 51 (E): 0.419 -0.170 -0.281 1.445 1.660 0.019 RESID 52 (V): -2.522 -0.332 -0.931 0.981 -0.466 -0.446 RESID 53 (M): -1.937 0.095 0.195 0.934 1.863 -0.280 RESID 54 (H): -2.439 0.048 1.190 -0.763 0.539 0.474 RESID 55 (Y): -1.255 -0.165 ----- 2.165 1.439 0.153 RESID 56 (L): 1.147 -0.025 ----- 0.536 0.871 0.012 RESID 57 (G): -1.579 ----- ----- -0.056 ----- -0.840 RESID 58 (Q): -2.811 -0.110 ----- 0.315 0.771 -0.606 RESID 59 (Y): -1.355 -0.389 -1.121 0.442 -0.114 0.278 RESID 60 (I): -3.403 -0.315 -0.280 -0.217 0.681 -0.815 RESID 61 (M): -2.823 0.329 2.001 -0.820 -0.632 -0.309 RESID 62 (V): 2.155 0.118 0.863 0.685 0.092 0.948 RESID 63 (K): -1.597 -0.095 -1.106 0.397 -1.029 -0.212 RESID 64 (Q): 1.732 -0.506 -0.085 0.719 0.370 -0.488 RESID 65 (L): -5.760 -0.146 0.455 0.746 1.472 -0.167 RESID 66 (Y): -1.553 0.176 0.258 -0.400 -1.075 -0.418 RESID 67 (D): 1.090 -0.389 -0.198 0.559 -0.397 0.113 RESID 68 (Q): -0.615 -0.289 0.491 0.825 0.448 -0.138 RESID 69 (Q): -3.929 -0.129 -0.483 0.476 -0.669 -0.178 RESID 70 (E): -0.010 -0.129 -0.540 -0.170 1.096 -0.512 RESID 71 (Q): 0.070 0.155 -2.360 1.863 -0.773 0.357 RESID 72 (H): -2.020 -0.320 1.655 0.720 1.227 -0.745 RESID 73 (M): -1.645 -0.037 0.378 -0.803 -2.542 0.230 RESID 74 (V): -3.612 -0.280 0.357 0.147 0.484 -0.205 RESID 75 (Y): 1.036 -0.355 -1.755 1.200 0.093 -0.714 RESID 76 (C): -6.896 0.306 -2.389 -3.525 3.916 -0.382 RESID 77 (G): 0.456 ----- -0.149 -0.005 ----- 0.533 RESID 78 (G): 5.556 ----- -0.393 1.205 ----- 0.744 RESID 79 (D): -1.524 0.075 -0.811 -0.360 3.510 -0.013 RESID 80 (L): 1.361 -0.074 1.168 0.716 0.400 -0.231 RESID 81 (L): -1.460 -0.201 0.005 0.373 1.306 0.917 RESID 82 (G): -0.374 ----- 0.425 0.798 ----- -0.176 RESID 83 (E): -0.615 -0.099 -0.108 -0.293 0.049 -0.615 RESID 84 (L): 0.137 -0.077 0.020 0.427 0.677 -0.429 RESID 85 (L): 2.072 -0.447 -0.180 0.103 1.460 0.127 RESID 86 (G): 0.320 ----- -0.311 1.196 ----- -0.092 RESID 87 (R): -7.108 0.045 -0.854 -0.701 2.313 -0.166 RESID 88 (Q): -5.727 -0.274 1.091 -0.214 0.520 -0.074 RESID 89 (S): 0.363 0.504 -0.193 1.089 0.666 0.198 RESID 90 (F): -3.414 -0.186 2.459 0.210 -0.181 0.632 RESID 91 (S): -0.866 0.291 ----- -0.098 -0.297 0.826 RESID 92 (V): -3.991 0.038 ----- -1.189 -0.154 0.009 RESID 93 (K): -0.958 -0.408 0.879 0.510 -0.640 0.480 RESID 94 (D): -3.461 -0.134 ----- -0.312 -0.376 -0.505 RESID 95 (P): ----- -0.350 ----- 0.436 0.240 ----- RESID 96 (S): 1.356 -0.008 ----- 0.395 0.736 -0.560 RESID 97 (P): ----- -0.008 ----- 0.785 0.116 ----- RESID 98 (L): -2.760 -0.218 ----- -0.899 -0.306 -0.512 RESID 99 (Y): -0.445 0.137 0.969 -1.305 -0.975 -0.235 RESID 100 (D): -0.369 0.013 -0.571 0.477 0.200 0.021 RESID 101 (M): 0.960 -0.091 2.028 0.441 -0.787 -0.574 RESID 102 (L): 1.228 -0.138 -0.810 1.261 0.111 0.325 RESID 103 (R): 0.847 -0.098 0.878 0.430 0.059 -0.291 RESID 104 (K): -1.665 -0.171 1.368 0.734 1.120 -0.459 RESID 105 (N): -4.011 -0.102 -2.856 0.275 1.303 -0.090 RESID 106 (L): -1.408 0.249 -3.102 -1.226 1.026 -0.786 RESID 107 (V): 3.928 0.077 0.632 0.244 4.586 0.092 RESID 108 (T): 6.523 0.437 0.663 -0.512 2.281 0.392 RESID 109 (L): 2.585 0.070 0.608 0.517 1.464 0.064 RESID 110 (A): -2.509 -0.393 1.074 1.110 -1.259 0.200 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 83 Average Difference: 1.238 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 94 Average Difference: 0.023 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 72 Average Difference: -0.086 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 87 Average Difference: -0.288 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.556 ppm Count: 80 Average Difference: -0.598 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 83 Average Difference: 0.061 +/- 0.465 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.563 -0.894 RESID 24 (I): HA 4.147 4.147 4.540 -0.393 RESID 24 (I): C 175.650 175.650 175.460 0.190 RESID 24 (I): CA 61.342 61.342 60.592 0.750 RESID 24 (I): CB 38.977 38.977 39.423 -0.446 RESID 24 (I): H 8.122 8.122 7.987 0.135 RESID 25 (N): N 121.886 121.886 125.416 -3.530 RESID 25 (N): HA 4.702 4.702 5.062 -0.360 RESID 25 (N): C 174.775 174.775 174.013 0.762 RESID 25 (N): CA 53.730 53.730 51.845 1.885 RESID 25 (N): CB 39.301 39.301 40.647 -1.346 RESID 25 (N): H 8.436 8.436 8.315 0.121 RESID 26 (Q): N 118.706 118.706 119.237 -0.531 RESID 26 (Q): HA 4.582 4.582 4.216 0.366 RESID 26 (Q): C 175.291 175.291 174.546 0.745 RESID 26 (Q): CA 55.640 55.640 56.371 -0.731 RESID 26 (Q): CB 32.218 32.218 29.154 3.064 RESID 26 (Q): H 8.208 8.208 8.465 -0.257 RESID 27 (V): N 113.658 113.658 122.610 -8.952 RESID 27 (V): HA 4.876 4.876 4.242 0.634 RESID 27 (V): C 173.900 173.900 174.240 -0.340 RESID 27 (V): CA 59.116 59.116 60.851 -1.735 RESID 27 (V): CB 36.014 36.014 35.078 0.936 RESID 27 (V): H 9.401 9.401 8.158 1.243 RESID 28 (R): N 121.535 121.535 123.849 -2.314 RESID 28 (R): HA 5.457 5.457 4.804 0.653 RESID 28 (R): CA 52.571 52.571 53.644 -1.073 RESID 28 (R): CB 33.652 33.652 32.773 0.880 RESID 28 (R): H 8.904 8.904 8.587 0.317 RESID 29 (P): HA 5.009 5.009 4.991 0.018 RESID 29 (P): CA 61.940 61.940 61.976 -0.036 RESID 29 (P): CB 32.254 32.254 33.708 -1.454 RESID 30 (K): N 121.258 121.258 120.664 0.594 RESID 30 (K): HA 4.201 4.201 4.434 -0.233 RESID 30 (K): C 177.557 177.557 178.248 -0.691 RESID 30 (K): CA 57.385 57.385 55.128 2.257 RESID 30 (K): CB 33.850 33.850 34.381 -0.531 RESID 30 (K): H 8.477 8.477 8.613 -0.136 RESID 31 (L): N 121.577 121.577 127.091 -5.514 RESID 31 (L): HA 4.062 4.062 4.142 -0.080 RESID 31 (L): CA 60.196 60.196 59.209 0.987 RESID 31 (L): CB 39.775 39.775 39.993 -0.218 RESID 31 (L): H 8.599 8.599 8.930 -0.331 RESID 32 (P): HA 4.137 4.137 4.232 -0.095 RESID 32 (P): CA 66.485 66.485 65.077 1.408 RESID 32 (P): CB 31.586 31.586 30.969 0.617 RESID 33 (L): N 113.299 113.299 118.193 -4.894 RESID 33 (L): HA 3.975 3.975 4.444 -0.469 RESID 33 (L): C 177.726 177.726 178.064 -0.338 RESID 33 (L): CA 56.140 56.140 55.283 0.857 RESID 33 (L): CB 41.830 41.830 43.316 -1.486 RESID 33 (L): H 6.610 6.610 7.633 -1.023 RESID 34 (L): N 121.730 121.730 122.378 -0.648 RESID 34 (L): HA 3.396 3.396 3.852 -0.456 RESID 34 (L): C 177.467 177.467 178.376 -0.909 RESID 34 (L): CA 58.261 58.261 58.769 -0.508 RESID 34 (L): CB 41.836 41.836 41.236 0.600 RESID 34 (L): H 8.411 8.411 8.678 -0.267 RESID 35 (K): N 114.927 114.927 116.591 -1.664 RESID 35 (K): HA 3.804 3.804 3.968 -0.164 RESID 35 (K): C 180.207 180.207 179.223 0.984 RESID 35 (K): CA 60.140 60.140 57.777 2.363 RESID 35 (K): CB 32.569 32.569 31.402 1.167 RESID 35 (K): H 7.964 7.964 8.081 -0.117 RESID 36 (I): N 119.935 119.935 120.398 -0.463 RESID 36 (I): HA 3.303 3.303 3.543 -0.240 RESID 36 (I): C 176.418 176.418 177.750 -1.332 RESID 36 (I): CA 64.484 64.484 62.870 1.614 RESID 36 (I): CB 37.629 37.629 36.444 1.185 RESID 36 (I): H 6.739 6.739 7.513 -0.774 RESID 37 (L): N 116.682 116.682 120.798 -4.116 RESID 37 (L): HA 3.528 3.528 3.461 0.067 RESID 37 (L): C 180.263 180.263 179.038 1.225 RESID 37 (L): CA 58.225 58.225 58.140 0.085 RESID 37 (L): CB 39.142 39.142 40.745 -1.603 RESID 37 (L): H 7.633 7.633 7.681 -0.048 RESID 38 (H): N 117.463 117.463 117.852 -0.389 RESID 38 (H): HA 4.682 4.682 4.141 0.541 RESID 38 (H): C 179.936 179.936 177.860 2.076 RESID 38 (H): CA 57.291 57.291 58.966 -1.675 RESID 38 (H): CB 30.732 30.732 29.820 0.912 RESID 38 (H): H 8.932 8.932 8.526 0.406 RESID 39 (A): N 124.102 124.102 121.769 2.333 RESID 39 (A): HA 4.251 4.251 4.126 0.125 RESID 39 (A): C 178.764 178.764 178.689 0.075 RESID 39 (A): CA 55.123 55.123 54.251 0.872 RESID 39 (A): CB 18.111 18.111 18.585 -0.475 RESID 39 (A): H 7.951 7.951 8.099 -0.148 RESID 40 (A): N 118.164 118.164 118.662 -0.498 RESID 40 (A): HA 4.421 4.421 4.335 0.086 RESID 40 (A): C 176.261 176.261 177.633 -1.372 RESID 40 (A): CA 52.136 52.136 52.893 -0.757 RESID 40 (A): CB 21.112 21.112 19.220 1.892 RESID 40 (A): H 7.647 7.647 8.004 -0.357 RESID 41 (G): N 103.894 103.894 103.965 -0.071 RESID 41 (G): C 174.412 174.412 174.144 0.268 RESID 41 (G): CA 44.854 44.854 44.757 0.097 RESID 41 (G): H 7.677 7.677 7.742 -0.065 RESID 42 (A): N 123.549 123.549 122.697 0.852 RESID 42 (A): HA 3.630 3.630 4.377 -0.747 RESID 42 (A): C 175.956 175.956 175.180 0.776 RESID 42 (A): CA 52.680 52.680 51.584 1.096 RESID 42 (A): CB 19.233 19.233 20.361 -1.128 RESID 42 (A): H 7.559 7.559 7.646 -0.087 RESID 43 (Q): N 117.516 117.516 118.208 -0.692 RESID 43 (Q): HA 4.378 4.378 3.609 0.769 RESID 43 (Q): C 175.528 175.528 175.082 0.446 RESID 43 (Q): CA 54.619 54.619 55.656 -1.037 RESID 43 (Q): CB 32.196 32.196 30.576 1.621 RESID 43 (Q): H 8.531 8.531 8.405 0.126 RESID 44 (G): N 108.084 108.084 112.242 -4.158 RESID 44 (G): C 174.073 174.073 174.387 -0.314 RESID 44 (G): CA 44.623 44.623 44.805 -0.182 RESID 44 (G): H 8.535 8.535 8.229 0.306 RESID 45 (E): N 114.485 114.485 122.055 -7.570 RESID 45 (E): HA 4.610 4.610 4.034 0.576 RESID 45 (E): C 174.007 174.007 174.711 -0.704 RESID 45 (E): CA 56.850 56.850 55.940 0.910 RESID 45 (E): CB 33.035 33.035 28.251 4.784 RESID 45 (E): H 8.293 8.293 8.853 -0.560 RESID 46 (M): N 115.370 115.370 120.158 -4.788 RESID 46 (M): HA 5.047 5.047 4.330 0.717 RESID 46 (M): C 174.637 174.637 173.225 1.412 RESID 46 (M): CA 54.239 54.239 55.483 -1.244 RESID 46 (M): CB 35.727 35.727 34.184 1.543 RESID 46 (M): H 6.871 6.871 6.977 -0.106 RESID 47 (F): N 118.922 118.922 121.347 -2.425 RESID 47 (F): HA 5.104 5.104 4.897 0.207 RESID 47 (F): C 175.742 175.742 174.094 1.648 RESID 47 (F): CA 57.365 57.365 55.123 2.242 RESID 47 (F): CB 46.882 46.882 41.092 5.790 RESID 47 (F): H 8.611 8.611 7.688 0.923 RESID 48 (T): N 110.603 110.603 112.786 -2.183 RESID 48 (T): HA 4.982 4.982 4.511 0.471 RESID 48 (T): C 176.666 176.666 175.879 0.787 RESID 48 (T): CA 61.021 61.021 60.465 0.556 RESID 48 (T): CB 71.136 71.136 70.279 0.857 RESID 48 (T): H 9.113 9.113 8.203 0.910 RESID 49 (V): N 121.595 121.595 121.667 -0.072 RESID 49 (V): HA 3.393 3.393 3.632 -0.239 RESID 49 (V): C 177.726 177.726 177.519 0.207 RESID 49 (V): CA 68.209 68.209 67.032 1.177 RESID 49 (V): CB 31.361 31.361 32.030 -0.669 RESID 49 (V): H 9.074 9.074 8.880 0.194 RESID 50 (K): N 118.504 118.504 118.687 -0.183 RESID 50 (K): HA 3.959 3.959 4.004 -0.045 RESID 50 (K): C 180.060 180.060 179.045 1.015 RESID 50 (K): CA 59.920 59.920 59.965 -0.045 RESID 50 (K): CB 32.807 32.807 31.887 0.920 RESID 50 (K): H 8.131 8.131 8.519 -0.388 RESID 51 (E): N 119.547 119.547 119.437 0.110 RESID 51 (E): HA 4.038 4.038 4.183 -0.145 RESID 51 (E): C 178.583 178.583 178.930 -0.347 RESID 51 (E): CA 59.856 59.856 58.738 1.118 RESID 51 (E): CB 31.402 31.402 29.517 1.885 RESID 51 (E): H 7.882 7.882 7.921 -0.039 RESID 52 (V): N 119.078 119.078 121.570 -2.492 RESID 52 (V): HA 3.254 3.254 3.688 -0.434 RESID 52 (V): C 177.546 177.546 178.559 -1.013 RESID 52 (V): CA 67.861 67.861 67.044 0.817 RESID 52 (V): CB 31.231 31.231 31.451 -0.220 RESID 52 (V): H 8.258 8.258 8.756 -0.498 RESID 53 (M): N 114.606 114.606 117.146 -2.540 RESID 53 (M): HA 4.231 4.231 4.214 0.017 RESID 53 (M): C 178.640 178.640 178.483 0.157 RESID 53 (M): CA 57.902 57.902 57.266 0.636 RESID 53 (M): CB 32.640 32.640 30.954 1.686 RESID 53 (M): H 8.201 8.201 8.606 -0.405 RESID 54 (H): N 118.707 118.707 121.158 -2.451 RESID 54 (H): HA 4.146 4.146 4.096 0.050 RESID 54 (H): C 178.531 178.531 177.377 1.154 RESID 54 (H): CA 60.012 60.012 60.936 -0.924 RESID 54 (H): CB 30.160 30.160 29.662 0.498 RESID 54 (H): H 8.122 8.122 7.828 0.294 RESID 55 (Y): N 116.875 116.875 118.040 -1.165 RESID 55 (Y): HA 3.868 3.868 4.033 -0.165 RESID 55 (Y): CA 63.737 63.737 61.704 2.033 RESID 55 (Y): CB 39.034 39.034 37.596 1.438 RESID 55 (Y): H 8.480 8.480 8.462 0.018 RESID 56 (L): N 120.976 120.976 119.958 1.018 RESID 56 (L): HA 3.831 3.831 3.890 -0.059 RESID 56 (L): CA 58.363 58.363 57.877 0.486 RESID 56 (L): CB 42.392 42.392 41.591 0.801 RESID 56 (L): H 8.452 8.452 8.334 0.118 RESID 57 (G): N 105.050 105.050 106.588 -1.538 RESID 57 (G): CA 47.146 47.146 47.233 -0.087 RESID 57 (G): H 7.710 7.710 8.625 -0.915 RESID 58 (Q): N 119.017 119.017 121.750 -2.733 RESID 58 (Q): HA 3.827 3.827 3.933 -0.106 RESID 58 (Q): CA 58.678 58.678 58.325 0.353 RESID 58 (Q): CB 28.875 28.875 28.100 0.775 RESID 58 (Q): H 7.649 7.649 8.278 -0.629 RESID 59 (Y): N 120.995 120.995 122.331 -1.336 RESID 59 (Y): HA 3.804 3.804 4.193 -0.389 RESID 59 (Y): C 176.215 176.215 177.307 -1.092 RESID 59 (Y): CA 62.565 62.565 62.156 0.409 RESID 59 (Y): CB 38.603 38.603 38.753 -0.150 RESID 59 (Y): H 8.500 8.500 8.227 0.273 RESID 60 (I): N 116.781 116.781 120.168 -3.387 RESID 60 (I): HA 3.275 3.275 3.581 -0.306 RESID 60 (I): C 177.952 177.952 178.191 -0.239 RESID 60 (I): CA 65.670 65.670 65.886 -0.216 RESID 60 (I): CB 38.558 38.558 37.879 0.679 RESID 60 (I): H 7.612 7.612 8.461 -0.849 RESID 61 (M): N 115.626 115.626 118.344 -2.718 RESID 61 (M): HA 4.529 4.529 4.133 0.396 RESID 61 (M): C 180.579 180.579 178.349 2.230 RESID 61 (M): CA 57.662 57.662 58.500 -0.838 RESID 61 (M): CB 31.449 31.449 32.027 -0.578 RESID 61 (M): H 7.717 7.717 8.058 -0.341 RESID 62 (V): N 120.907 120.907 118.980 1.927 RESID 62 (V): HA 3.829 3.829 3.762 0.067 RESID 62 (V): C 178.786 178.786 177.844 0.942 RESID 62 (V): CA 66.001 66.001 65.591 0.410 RESID 62 (V): CB 31.983 31.983 31.874 0.109 RESID 62 (V): H 9.021 9.021 8.033 0.988 RESID 63 (K): N 116.704 116.704 118.483 -1.779 RESID 63 (K): HA 4.057 4.057 4.150 -0.093 RESID 63 (K): C 174.784 174.784 176.030 -1.246 RESID 63 (K): CA 56.083 56.083 55.815 0.268 RESID 63 (K): CB 31.332 31.332 32.400 -1.068 RESID 63 (K): H 7.824 7.824 8.051 -0.227 RESID 64 (Q): N 115.371 115.371 113.616 1.755 RESID 64 (Q): HA 3.621 3.621 4.181 -0.560 RESID 64 (Q): C 175.550 175.550 175.659 -0.109 RESID 64 (Q): CA 56.979 56.979 56.328 0.651 RESID 64 (Q): CB 26.248 26.248 25.935 0.313 RESID 64 (Q): H 7.653 7.653 8.129 -0.476 RESID 65 (L): N 115.332 115.332 120.854 -5.522 RESID 65 (L): HA 4.435 4.435 4.625 -0.190 RESID 65 (L): C 175.979 175.979 175.568 0.411 RESID 65 (L): CA 54.601 54.601 53.869 0.732 RESID 65 (L): CB 41.936 41.936 40.575 1.361 RESID 65 (L): H 8.059 8.059 8.270 -0.211 RESID 66 (Y): N 113.240 113.240 114.760 -1.520 RESID 66 (Y): HA 5.260 5.260 4.935 0.325 RESID 66 (Y): C 174.107 174.107 173.720 0.387 RESID 66 (Y): CA 54.674 54.674 55.217 -0.543 RESID 66 (Y): CB 39.759 39.759 40.691 -0.932 RESID 66 (Y): H 6.845 6.845 7.279 -0.434 RESID 67 (D): N 122.255 122.255 120.956 1.299 RESID 67 (D): HA 4.435 4.435 4.860 -0.425 RESID 67 (D): C 176.779 176.779 176.738 0.041 RESID 67 (D): CA 53.786 53.786 52.801 0.985 RESID 67 (D): CB 43.359 43.359 43.898 -0.539 RESID 67 (D): H 8.341 8.341 8.292 0.049 RESID 68 (Q): N 123.090 123.090 123.604 -0.514 RESID 68 (Q): HA 3.881 3.881 4.182 -0.301 RESID 68 (Q): C 177.122 177.122 176.651 0.471 RESID 68 (Q): CA 58.889 58.889 58.005 0.883 RESID 68 (Q): CB 29.065 29.065 28.631 0.434 RESID 68 (Q): H 8.552 8.552 8.682 -0.130 RESID 69 (Q): N 115.295 115.295 118.878 -3.583 RESID 69 (Q): HA 4.339 4.339 4.431 -0.092 RESID 69 (Q): C 176.272 176.272 176.956 -0.684 RESID 69 (Q): CA 56.935 56.935 56.733 0.202 RESID 69 (Q): CB 29.916 29.916 30.385 -0.469 RESID 69 (Q): H 8.347 8.347 8.524 -0.177 RESID 70 (E): N 122.341 122.341 121.787 0.554 RESID 70 (E): HA 4.491 4.491 4.386 0.105 RESID 70 (E): C 175.832 175.832 176.406 -0.574 RESID 70 (E): CA 55.086 55.086 54.925 0.161 RESID 70 (E): CB 29.538 29.538 27.671 1.867 RESID 70 (E): H 8.237 8.237 8.690 -0.453 RESID 71 (Q): N 119.185 119.185 118.664 0.521 RESID 71 (Q): HA 4.501 4.501 4.306 0.195 RESID 71 (Q): C 173.848 173.848 176.260 -2.412 RESID 71 (Q): CA 59.800 59.800 58.058 1.742 RESID 71 (Q): CB 28.182 28.182 28.887 -0.705 RESID 71 (Q): H 8.206 8.206 7.611 0.595 RESID 72 (H): N 109.549 109.549 111.950 -2.401 RESID 72 (H): HA 4.180 4.180 4.517 -0.337 RESID 72 (H): C 175.790 175.790 174.468 1.322 RESID 72 (H): CA 56.281 56.281 55.485 0.796 RESID 72 (H): CB 31.075 31.075 29.720 1.355 RESID 72 (H): H 7.383 7.383 8.028 -0.645 RESID 73 (M): N 119.174 119.174 120.232 -1.058 RESID 73 (M): HA 4.570 4.570 4.766 -0.196 RESID 73 (M): C 174.242 174.242 173.881 0.361 RESID 73 (M): CA 53.027 53.027 54.006 -0.979 RESID 73 (M): CB 31.709 31.709 35.049 -3.340 RESID 73 (M): H 7.655 7.655 7.480 0.175 RESID 74 (V): N 122.522 122.522 124.417 -1.895 RESID 74 (V): HA 3.923 3.923 4.232 -0.309 RESID 74 (V): C 174.851 174.851 174.221 0.630 RESID 74 (V): CA 61.394 61.394 60.872 0.522 RESID 74 (V): CB 32.787 32.787 33.131 -0.344 RESID 74 (V): H 8.443 8.443 8.618 -0.175 RESID 75 (Y): N 125.773 125.773 124.202 1.571 RESID 75 (Y): HA 4.752 4.752 5.046 -0.294 RESID 75 (Y): C 174.923 174.923 176.269 -1.346 RESID 75 (Y): CA 57.812 57.812 56.494 1.318 RESID 75 (Y): CB 38.633 38.633 38.408 0.225 RESID 75 (Y): H 8.256 8.256 8.889 -0.633 RESID 76 (C): N 116.702 116.702 122.444 -5.742 RESID 76 (C): HA 4.747 4.747 4.522 0.225 RESID 76 (C): C 174.231 174.231 176.843 -2.612 RESID 76 (C): CA 56.103 56.103 59.509 -3.406 RESID 76 (C): CB 29.589 29.589 26.353 3.236 RESID 76 (C): H 8.266 8.266 8.470 -0.204 RESID 77 (G): N 111.675 111.675 111.165 0.510 RESID 77 (G): C 174.662 174.662 175.024 -0.362 RESID 77 (G): CA 47.149 47.149 47.006 0.143 RESID 77 (G): H 8.483 8.483 7.711 0.772 RESID 78 (G): N 113.022 113.022 107.448 5.574 RESID 78 (G): C 172.811 172.811 173.237 -0.426 RESID 78 (G): CA 45.752 45.752 44.540 1.212 RESID 78 (G): H 8.892 8.892 8.184 0.708 RESID 79 (D): N 119.457 119.457 120.996 -1.539 RESID 79 (D): HA 4.892 4.892 4.866 0.026 RESID 79 (D): C 176.302 176.302 177.407 -1.105 RESID 79 (D): CA 53.047 53.047 53.109 -0.062 RESID 79 (D): CB 47.271 47.271 43.583 3.688 RESID 79 (D): H 7.795 7.795 7.863 -0.068 RESID 80 (L): N 128.421 128.421 124.895 3.526 RESID 80 (L): HA 4.064 4.064 4.069 -0.005 RESID 80 (L): C 179.059 179.059 178.693 0.366 RESID 80 (L): CA 58.523 58.523 57.731 0.792 RESID 80 (L): CB 42.647 42.647 42.121 0.526 RESID 80 (L): H 8.549 8.549 8.783 -0.234 RESID 81 (L): N 118.678 118.678 120.220 -1.542 RESID 81 (L): HA 3.867 3.867 4.115 -0.248 RESID 81 (L): C 178.542 178.542 178.753 -0.211 RESID 81 (L): CA 58.526 58.526 58.083 0.443 RESID 81 (L): CB 42.649 42.649 41.309 1.340 RESID 81 (L): H 9.974 9.974 9.240 0.734 RESID 82 (G): N 105.642 105.642 106.066 -0.424 RESID 82 (G): C 176.907 176.907 176.480 0.427 RESID 82 (G): CA 47.993 47.993 47.162 0.831 RESID 82 (G): H 7.543 7.543 7.871 -0.328 RESID 83 (E): N 121.762 121.762 122.496 -0.734 RESID 83 (E): HA 3.982 3.982 4.094 -0.112 RESID 83 (E): C 179.215 179.215 179.340 -0.125 RESID 83 (E): CA 59.161 59.161 59.482 -0.321 RESID 83 (E): CB 29.471 29.471 29.485 -0.014 RESID 83 (E): H 7.537 7.537 8.188 -0.651 RESID 84 (L): N 118.478 118.478 117.953 0.525 RESID 84 (L): HA 4.024 4.024 4.184 -0.160 RESID 84 (L): C 178.842 178.842 179.004 -0.162 RESID 84 (L): CA 57.475 57.475 56.446 1.029 RESID 84 (L): CB 42.392 42.392 41.556 0.836 RESID 84 (L): H 7.717 7.717 8.310 -0.593 RESID 85 (L): N 115.268 115.268 114.445 0.823 RESID 85 (L): HA 3.777 3.777 4.228 -0.451 RESID 85 (L): C 177.773 177.773 177.963 -0.190 RESID 85 (L): CA 56.375 56.375 56.582 -0.207 RESID 85 (L): CB 43.893 43.893 42.637 1.256 RESID 85 (L): H 8.091 8.091 7.960 0.131 RESID 86 (G): N 107.339 107.339 106.932 0.407 RESID 86 (G): C 174.143 174.143 174.252 -0.109 RESID 86 (G): CA 46.315 46.315 44.959 1.356 RESID 86 (G): H 7.993 7.993 8.029 -0.036 RESID 87 (R): N 113.292 113.292 119.911 -6.619 RESID 87 (R): HA 4.654 4.654 4.632 0.022 RESID 87 (R): C 174.720 174.720 175.445 -0.725 RESID 87 (R): CA 54.160 54.160 55.153 -0.993 RESID 87 (R): CB 34.456 34.456 32.410 2.046 RESID 87 (R): H 7.407 7.407 7.527 -0.120 RESID 88 (Q): N 116.042 116.042 122.517 -6.475 RESID 88 (Q): HA 4.046 4.046 4.377 -0.331 RESID 88 (Q): C 175.946 175.946 174.731 1.215 RESID 88 (Q): CA 57.175 57.175 57.246 -0.071 RESID 88 (Q): CB 29.790 29.790 29.380 0.410 RESID 88 (Q): H 8.660 8.660 8.720 -0.060 RESID 89 (S): N 110.533 110.533 110.605 -0.072 RESID 89 (S): HA 5.431 5.431 4.920 0.511 RESID 89 (S): C 173.062 173.062 173.027 0.035 RESID 89 (S): CA 57.019 57.019 56.503 0.516 RESID 89 (S): CB 66.577 66.577 65.809 0.768 RESID 89 (S): H 7.620 7.620 7.466 0.154 RESID 90 (F): N 115.219 115.219 117.383 -2.164 RESID 90 (F): HA 4.695 4.695 4.888 -0.193 RESID 90 (F): C 175.233 175.233 172.649 2.584 RESID 90 (F): CA 57.095 57.095 57.064 0.031 RESID 90 (F): CB 40.346 40.346 40.448 -0.102 RESID 90 (F): H 8.557 8.557 7.610 0.947 RESID 91 (S): N 113.681 113.681 114.285 -0.604 RESID 91 (S): HA 5.391 5.391 5.090 0.301 RESID 91 (S): CA 54.564 54.564 56.065 -1.501 RESID 91 (S): CB 65.366 65.366 67.030 -1.664 RESID 91 (S): H 9.006 9.006 8.353 0.653 RESID 92 (V): N 121.388 121.388 120.050 1.338 RESID 92 (V): HA 3.943 3.943 4.004 -0.061 RESID 92 (V): CA 64.195 64.195 64.026 0.169 RESID 92 (V): CB 31.231 31.231 32.266 -1.035 RESID 92 (V): H 8.983 8.983 8.850 0.133 RESID 93 (K): N 116.161 116.161 119.276 -3.115 RESID 93 (K): HA 3.983 3.983 4.263 -0.280 RESID 93 (K): C 177.088 177.088 176.525 0.563 RESID 93 (K): CA 57.181 57.181 57.479 -0.298 RESID 93 (K): CB 32.124 32.124 33.359 -1.235 RESID 93 (K): H 8.078 8.078 7.625 0.453 RESID 94 (D): N 115.406 115.406 118.817 -3.411 RESID 94 (D): HA 4.949 4.949 5.016 -0.067 RESID 94 (D): CA 51.557 51.557 52.048 -0.491 RESID 94 (D): CB 41.445 41.445 41.856 -0.411 RESID 94 (D): H 7.385 7.385 7.988 -0.603 RESID 95 (P): HA 4.437 4.437 4.663 -0.226 RESID 95 (P): CA 63.889 63.889 63.435 0.454 RESID 95 (P): CB 32.760 32.760 31.176 1.584 RESID 96 (S): N 118.819 118.819 117.054 1.765 RESID 96 (S): HA 4.220 4.220 4.049 0.171 RESID 96 (S): CA 64.406 64.406 63.457 0.949 RESID 96 (S): CB 61.862 61.862 60.999 0.863 RESID 96 (S): H 8.104 8.104 7.743 0.361 RESID 97 (P): HA 4.349 4.349 4.367 -0.018 RESID 97 (P): CA 65.911 65.911 65.308 0.603 RESID 97 (P): CB 31.495 31.495 31.413 0.082 RESID 98 (L): N 118.063 118.063 120.559 -2.496 RESID 98 (L): HA 3.603 3.603 3.867 -0.264 RESID 98 (L): CA 57.101 57.101 57.763 -0.662 RESID 98 (L): CB 41.396 41.396 41.601 -0.205 RESID 98 (L): H 7.087 7.087 7.169 -0.082 RESID 99 (Y): N 118.063 118.063 118.815 -0.752 RESID 99 (Y): HA 4.144 4.144 4.038 0.106 RESID 99 (Y): C 178.914 178.914 178.076 0.838 RESID 99 (Y): CA 61.268 61.268 60.105 1.163 RESID 99 (Y): CB 36.968 36.968 37.565 -0.597 RESID 99 (Y): H 7.594 7.594 8.925 -1.331 RESID 100 (D): N 119.682 119.682 119.681 0.001 RESID 100 (D): HA 4.326 4.326 4.361 -0.035 RESID 100 (D): C 177.737 177.737 178.308 -0.571 RESID 100 (D): CA 57.875 57.875 57.095 0.780 RESID 100 (D): CB 41.088 41.088 40.959 0.129 RESID 100 (D): H 8.315 8.315 7.836 0.479 RESID 101 (M): N 118.784 118.784 119.371 -0.587 RESID 101 (M): HA 3.969 3.969 4.161 -0.192 RESID 101 (M): C 180.080 180.080 178.400 1.680 RESID 101 (M): CA 59.420 59.420 58.329 1.091 RESID 101 (M): CB 31.642 31.642 32.225 -0.583 RESID 101 (M): H 7.245 7.245 7.891 -0.646 RESID 102 (L): N 121.572 121.572 121.205 0.367 RESID 102 (L): HA 3.701 3.701 3.841 -0.140 RESID 102 (L): C 178.566 178.566 178.917 -0.351 RESID 102 (L): CA 58.743 58.743 57.776 0.967 RESID 102 (L): CB 41.446 41.446 41.253 0.193 RESID 102 (L): H 8.471 8.471 8.657 -0.186 RESID 103 (R): N 117.180 117.180 115.476 1.704 RESID 103 (R): HA 3.970 3.970 4.031 -0.061 RESID 103 (R): C 178.818 178.818 177.546 1.272 RESID 103 (R): CA 59.503 59.503 58.720 0.783 RESID 103 (R): CB 30.216 30.216 30.193 0.023 RESID 103 (R): H 7.933 7.933 7.889 0.044 RESID 104 (K): N 114.206 114.206 115.763 -1.557 RESID 104 (K): HA 4.216 4.216 4.404 -0.188 RESID 104 (K): C 177.556 177.556 176.040 1.516 RESID 104 (K): CA 57.753 57.753 56.538 1.215 RESID 104 (K): CB 34.100 34.100 33.069 1.031 RESID 104 (K): H 7.171 7.171 7.656 -0.485 RESID 105 (N): N 114.097 114.097 117.448 -3.351 RESID 105 (N): HA 4.731 4.731 4.986 -0.255 RESID 105 (N): C 172.822 172.822 173.835 -1.013 RESID 105 (N): CA 54.843 54.843 53.907 0.936 RESID 105 (N): CB 42.341 42.341 41.673 0.668 RESID 105 (N): H 7.661 7.661 8.001 -0.340 RESID 106 (L): N 118.656 118.656 119.959 -1.303 RESID 106 (L): HA 4.671 4.671 4.976 -0.305 RESID 106 (L): C 175.658 175.658 177.477 -1.819 RESID 106 (L): CA 54.158 54.158 53.790 0.368 RESID 106 (L): CB 43.610 43.610 45.749 -2.139 RESID 106 (L): H 7.440 7.440 8.235 -0.795 RESID 107 (V): N 122.765 122.765 119.070 3.695 RESID 107 (V): HA 4.214 4.214 4.213 0.001 RESID 107 (V): C 176.054 176.054 175.532 0.522 RESID 107 (V): CA 62.143 62.143 62.068 0.076 RESID 107 (V): CB 33.556 33.556 29.902 3.654 RESID 107 (V): H 8.158 8.158 8.180 -0.022 RESID 108 (T): N 120.921 120.921 114.770 6.151 RESID 108 (T): HA 4.332 4.332 3.839 0.493 RESID 108 (T): C 174.216 174.216 173.587 0.629 RESID 108 (T): CA 62.726 62.726 62.746 -0.020 RESID 108 (T): CB 69.777 69.777 67.990 1.787 RESID 108 (T): H 8.524 8.524 7.679 0.845 RESID 109 (L): N 125.518 125.518 122.745 2.773 RESID 109 (L): HA 4.355 4.355 4.339 0.016 RESID 109 (L): C 176.523 176.523 176.036 0.487 RESID 109 (L): CA 55.047 55.047 54.205 0.843 RESID 109 (L): CB 42.590 42.590 41.302 1.288 RESID 109 (L): H 8.312 8.312 8.017 0.295 RESID 110 (A): N 125.099 125.099 126.412 -1.313 RESID 110 (A): HA 4.366 4.366 4.597 -0.231 RESID 110 (A): C 176.847 176.847 175.830 1.017 RESID 110 (A): CA 52.628 52.628 51.965 0.663 RESID 110 (A): CB 19.706 19.706 21.023 -1.317 RESID 110 (A): H 8.257 8.257 8.050 0.207 N HA C CA CB H RESID 25 (N): -3.530 -0.360 0.762 1.885 -1.346 0.121 RESID 26 (Q): -0.531 0.366 0.745 -0.731 3.064 -0.257 RESID 27 (V): -8.952 0.634 -0.340 -1.735 0.936 1.243 RESID 28 (R): -2.314 0.653 ----- -1.073 0.880 0.317 RESID 29 (P): ----- 0.018 ----- -0.036 -1.454 ----- RESID 30 (K): 0.594 -0.233 -0.691 2.257 -0.531 -0.136 RESID 31 (L): -5.514 -0.080 ----- 0.987 -0.218 -0.331 RESID 32 (P): ----- -0.095 ----- 1.408 0.617 ----- RESID 33 (L): -4.894 -0.469 -0.338 0.857 -1.486 -1.023 RESID 34 (L): -0.648 -0.456 -0.909 -0.508 0.600 -0.267 RESID 35 (K): -1.664 -0.164 0.984 2.363 1.167 -0.117 RESID 36 (I): -0.463 -0.240 -1.332 1.614 1.185 -0.774 RESID 37 (L): -4.116 0.067 1.225 0.085 -1.603 -0.048 RESID 38 (H): -0.389 0.541 2.076 -1.675 0.912 0.406 RESID 39 (A): 2.333 0.125 0.075 0.872 -0.475 -0.148 RESID 40 (A): -0.498 0.086 -1.372 -0.757 1.892 -0.357 RESID 41 (G): -0.071 ----- 0.268 0.097 ----- -0.065 RESID 42 (A): 0.852 -0.747 0.776 1.096 -1.128 -0.087 RESID 43 (Q): -0.692 0.769 0.446 -1.037 1.621 0.126 RESID 44 (G): -4.158 ----- -0.314 -0.182 ----- 0.306 RESID 45 (E): -7.570 0.576 -0.704 0.910 4.784 -0.560 RESID 46 (M): -4.788 0.717 1.412 -1.244 1.543 -0.106 RESID 47 (F): -2.425 0.207 1.648 2.242 5.790 0.923 RESID 48 (T): -2.183 0.471 0.787 0.556 0.857 0.910 RESID 49 (V): -0.072 -0.239 0.207 1.177 -0.669 0.194 RESID 50 (K): -0.183 -0.045 1.015 -0.045 0.920 -0.388 RESID 51 (E): 0.110 -0.145 -0.347 1.118 1.885 -0.039 RESID 52 (V): -2.492 -0.434 -1.013 0.817 -0.220 -0.498 RESID 53 (M): -2.540 0.017 0.157 0.636 1.686 -0.405 RESID 54 (H): -2.451 0.050 1.154 -0.924 0.498 0.294 RESID 55 (Y): -1.165 -0.165 ----- 2.033 1.438 0.018 RESID 56 (L): 1.018 -0.059 ----- 0.486 0.801 0.118 RESID 57 (G): -1.538 ----- ----- -0.087 ----- -0.915 RESID 58 (Q): -2.733 -0.106 ----- 0.353 0.775 -0.629 RESID 59 (Y): -1.336 -0.389 -1.092 0.409 -0.150 0.273 RESID 60 (I): -3.387 -0.306 -0.239 -0.216 0.679 -0.849 RESID 61 (M): -2.718 0.396 2.230 -0.838 -0.578 -0.341 RESID 62 (V): 1.927 0.067 0.942 0.410 0.109 0.988 RESID 63 (K): -1.779 -0.093 -1.246 0.268 -1.068 -0.227 RESID 64 (Q): 1.755 -0.560 -0.109 0.651 0.313 -0.476 RESID 65 (L): -5.522 -0.190 0.411 0.732 1.361 -0.211 RESID 66 (Y): -1.520 0.325 0.387 -0.543 -0.932 -0.434 RESID 67 (D): 1.299 -0.425 0.041 0.985 -0.539 0.049 RESID 68 (Q): -0.514 -0.301 0.471 0.883 0.434 -0.130 RESID 69 (Q): -3.583 -0.092 -0.684 0.202 -0.469 -0.177 RESID 70 (E): 0.554 0.105 -0.574 0.161 1.867 -0.453 RESID 71 (Q): 0.521 0.195 -2.412 1.742 -0.705 0.595 RESID 72 (H): -2.401 -0.337 1.322 0.796 1.355 -0.645 RESID 73 (M): -1.058 -0.196 0.361 -0.979 -3.340 0.175 RESID 74 (V): -1.895 -0.309 0.630 0.522 -0.344 -0.175 RESID 75 (Y): 1.571 -0.294 -1.346 1.318 0.225 -0.633 RESID 76 (C): -5.742 0.225 -2.612 -3.406 3.236 -0.204 RESID 77 (G): 0.510 ----- -0.362 0.143 ----- 0.772 RESID 78 (G): 5.574 ----- -0.426 1.212 ----- 0.708 RESID 79 (D): -1.539 0.026 -1.105 -0.062 3.688 -0.068 RESID 80 (L): 3.526 -0.005 0.366 0.792 0.526 -0.234 RESID 81 (L): -1.542 -0.248 -0.211 0.443 1.340 0.734 RESID 82 (G): -0.424 ----- 0.427 0.831 ----- -0.328 RESID 83 (E): -0.734 -0.112 -0.125 -0.321 -0.014 -0.651 RESID 84 (L): 0.525 -0.160 -0.162 1.029 0.836 -0.593 RESID 85 (L): 0.823 -0.451 -0.190 -0.207 1.256 0.131 RESID 86 (G): 0.407 ----- -0.109 1.356 ----- -0.036 RESID 87 (R): -6.619 0.022 -0.725 -0.993 2.046 -0.120 RESID 88 (Q): -6.475 -0.331 1.215 -0.071 0.410 -0.060 RESID 89 (S): -0.072 0.511 0.035 0.516 0.768 0.154 RESID 90 (F): -2.164 -0.193 2.584 0.031 -0.102 0.947 RESID 91 (S): -0.604 0.301 ----- -1.501 -1.664 0.653 RESID 92 (V): 1.338 -0.061 ----- 0.169 -1.035 0.133 RESID 93 (K): -3.115 -0.280 0.563 -0.298 -1.235 0.453 RESID 94 (D): -3.411 -0.067 ----- -0.491 -0.411 -0.603 RESID 95 (P): ----- -0.226 ----- 0.454 1.584 ----- RESID 96 (S): 1.765 0.171 ----- 0.949 0.863 0.361 RESID 97 (P): ----- -0.018 ----- 0.603 0.082 ----- RESID 98 (L): -2.496 -0.264 ----- -0.662 -0.205 -0.082 RESID 99 (Y): -0.752 0.106 0.838 1.163 -0.597 -1.331 RESID 100 (D): 0.001 -0.035 -0.571 0.780 0.129 0.479 RESID 101 (M): -0.587 -0.192 1.680 1.091 -0.583 -0.646 RESID 102 (L): 0.367 -0.140 -0.351 0.967 0.193 -0.186 RESID 103 (R): 1.704 -0.061 1.272 0.783 0.023 0.044 RESID 104 (K): -1.557 -0.188 1.516 1.215 1.031 -0.485 RESID 105 (N): -3.351 -0.255 -1.013 0.936 0.668 -0.340 RESID 106 (L): -1.303 -0.305 -1.819 0.368 -2.139 -0.795 RESID 107 (V): 3.695 0.001 0.522 0.076 3.654 -0.022 RESID 108 (T): 6.151 0.493 0.629 -0.020 1.787 0.845 RESID 109 (L): 2.773 0.016 0.487 0.843 1.288 0.295 RESID 110 (A): -1.313 -0.231 1.017 0.663 -1.317 0.207 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 83 Average Difference: 1.172 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 94 Average Difference: 0.042 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 72 Average Difference: -0.125 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 87 Average Difference: -0.350 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 80 Average Difference: -0.483 +/- 1.493 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 83 Average Difference: 0.055 +/- 0.502 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.464 -1.795 RESID 24 (I): HA 4.147 4.147 4.053 0.094 RESID 24 (I): C 175.650 175.650 176.054 -0.404 RESID 24 (I): CA 61.342 61.342 62.097 -0.756 RESID 24 (I): CB 38.977 38.977 37.614 1.363 RESID 24 (I): H 8.122 8.122 8.267 -0.145 RESID 25 (N): N 121.886 121.886 125.865 -3.979 RESID 25 (N): HA 4.702 4.702 4.980 -0.278 RESID 25 (N): C 174.775 174.775 173.753 1.022 RESID 25 (N): CA 53.730 53.730 51.931 1.799 RESID 25 (N): CB 39.301 39.301 41.035 -1.734 RESID 25 (N): H 8.436 8.436 8.565 -0.129 RESID 26 (Q): N 118.706 118.706 119.669 -0.963 RESID 26 (Q): HA 4.582 4.582 4.297 0.285 RESID 26 (Q): C 175.291 175.291 174.606 0.685 RESID 26 (Q): CA 55.640 55.640 56.297 -0.657 RESID 26 (Q): CB 32.218 32.218 29.125 3.092 RESID 26 (Q): H 8.208 8.208 8.544 -0.336 RESID 27 (V): N 113.658 113.658 123.385 -9.727 RESID 27 (V): HA 4.876 4.876 4.374 0.502 RESID 27 (V): C 173.900 173.900 174.116 -0.216 RESID 27 (V): CA 59.116 59.116 61.779 -2.663 RESID 27 (V): CB 36.014 36.014 35.240 0.774 RESID 27 (V): H 9.401 9.401 8.407 0.994 RESID 28 (R): N 121.535 121.535 122.846 -1.311 RESID 28 (R): HA 5.457 5.457 4.785 0.672 RESID 28 (R): CA 52.571 52.571 53.644 -1.073 RESID 28 (R): CB 33.652 33.652 32.153 1.499 RESID 28 (R): H 8.904 8.904 8.510 0.394 RESID 29 (P): HA 5.009 5.009 4.979 0.030 RESID 29 (P): CA 61.940 61.940 62.141 -0.201 RESID 29 (P): CB 32.254 32.254 33.535 -1.281 RESID 30 (K): N 121.258 121.258 120.665 0.593 RESID 30 (K): HA 4.201 4.201 4.452 -0.251 RESID 30 (K): C 177.557 177.557 178.003 -0.446 RESID 30 (K): CA 57.385 57.385 55.318 2.067 RESID 30 (K): CB 33.850 33.850 34.335 -0.485 RESID 30 (K): H 8.477 8.477 8.635 -0.158 RESID 31 (L): N 121.577 121.577 126.901 -5.324 RESID 31 (L): HA 4.062 4.062 4.170 -0.108 RESID 31 (L): CA 60.196 60.196 59.065 1.131 RESID 31 (L): CB 39.775 39.775 39.943 -0.168 RESID 31 (L): H 8.599 8.599 8.897 -0.298 RESID 32 (P): HA 4.137 4.137 4.235 -0.098 RESID 32 (P): CA 66.485 66.485 65.412 1.073 RESID 32 (P): CB 31.586 31.586 30.951 0.635 RESID 33 (L): N 113.299 113.299 120.008 -6.709 RESID 33 (L): HA 3.975 3.975 4.271 -0.296 RESID 33 (L): C 177.726 177.726 177.704 0.022 RESID 33 (L): CA 56.140 56.140 56.171 -0.031 RESID 33 (L): CB 41.830 41.830 42.135 -0.305 RESID 33 (L): H 6.610 6.610 7.455 -0.845 RESID 34 (L): N 121.730 121.730 122.156 -0.426 RESID 34 (L): HA 3.396 3.396 3.883 -0.487 RESID 34 (L): C 177.467 177.467 178.374 -0.907 RESID 34 (L): CA 58.261 58.261 58.604 -0.343 RESID 34 (L): CB 41.836 41.836 41.795 0.041 RESID 34 (L): H 8.411 8.411 8.800 -0.389 RESID 35 (K): N 114.927 114.927 117.846 -2.919 RESID 35 (K): HA 3.804 3.804 3.945 -0.141 RESID 35 (K): C 180.207 180.207 179.155 1.052 RESID 35 (K): CA 60.140 60.140 58.573 1.567 RESID 35 (K): CB 32.569 32.569 31.332 1.237 RESID 35 (K): H 7.964 7.964 8.246 -0.282 RESID 36 (I): N 119.935 119.935 120.531 -0.596 RESID 36 (I): HA 3.303 3.303 3.655 -0.352 RESID 36 (I): C 176.418 176.418 177.974 -1.556 RESID 36 (I): CA 64.484 64.484 63.168 1.316 RESID 36 (I): CB 37.629 37.629 37.132 0.497 RESID 36 (I): H 6.739 6.739 7.145 -0.406 RESID 37 (L): N 116.682 116.682 120.581 -3.899 RESID 37 (L): HA 3.528 3.528 3.495 0.033 RESID 37 (L): C 180.263 180.263 179.024 1.239 RESID 37 (L): CA 58.225 58.225 58.308 -0.083 RESID 37 (L): CB 39.142 39.142 40.767 -1.625 RESID 37 (L): H 7.633 7.633 7.944 -0.311 RESID 38 (H): N 117.463 117.463 117.572 -0.109 RESID 38 (H): HA 4.682 4.682 4.197 0.485 RESID 38 (H): C 179.936 179.936 177.900 2.036 RESID 38 (H): CA 57.291 57.291 58.972 -1.681 RESID 38 (H): CB 30.732 30.732 29.936 0.796 RESID 38 (H): H 8.932 8.932 8.745 0.187 RESID 39 (A): N 124.102 124.102 121.918 2.184 RESID 39 (A): HA 4.251 4.251 4.143 0.108 RESID 39 (A): C 178.764 178.764 178.570 0.194 RESID 39 (A): CA 55.123 55.123 54.148 0.976 RESID 39 (A): CB 18.111 18.111 18.570 -0.459 RESID 39 (A): H 7.951 7.951 8.210 -0.259 RESID 40 (A): N 118.164 118.164 119.010 -0.846 RESID 40 (A): HA 4.421 4.421 4.300 0.121 RESID 40 (A): C 176.261 176.261 177.789 -1.528 RESID 40 (A): CA 52.136 52.136 52.802 -0.666 RESID 40 (A): CB 21.112 21.112 19.292 1.820 RESID 40 (A): H 7.647 7.647 8.013 -0.366 RESID 41 (G): N 103.894 103.894 104.348 -0.454 RESID 41 (G): C 174.412 174.412 174.342 0.070 RESID 41 (G): CA 44.854 44.854 44.722 0.132 RESID 41 (G): H 7.677 7.677 7.726 -0.049 RESID 42 (A): N 123.549 123.549 122.683 0.866 RESID 42 (A): HA 3.630 3.630 4.225 -0.595 RESID 42 (A): C 175.956 175.956 175.664 0.292 RESID 42 (A): CA 52.680 52.680 51.528 1.152 RESID 42 (A): CB 19.233 19.233 20.308 -1.075 RESID 42 (A): H 7.559 7.559 7.562 -0.003 RESID 43 (Q): N 117.516 117.516 116.863 0.653 RESID 43 (Q): HA 4.378 4.378 3.428 0.950 RESID 43 (Q): C 175.528 175.528 174.717 0.811 RESID 43 (Q): CA 54.619 54.619 55.281 -0.662 RESID 43 (Q): CB 32.196 32.196 31.480 0.716 RESID 43 (Q): H 8.531 8.531 8.324 0.207 RESID 44 (G): N 108.084 108.084 111.370 -3.286 RESID 44 (G): C 174.073 174.073 174.426 -0.353 RESID 44 (G): CA 44.623 44.623 44.763 -0.140 RESID 44 (G): H 8.535 8.535 8.153 0.382 RESID 45 (E): N 114.485 114.485 123.457 -8.972 RESID 45 (E): HA 4.610 4.610 3.300 1.310 RESID 45 (E): C 174.007 174.007 174.759 -0.752 RESID 45 (E): CA 56.850 56.850 55.756 1.094 RESID 45 (E): CB 33.035 33.035 28.459 4.576 RESID 45 (E): H 8.293 8.293 8.796 -0.503 RESID 46 (M): N 115.370 115.370 116.968 -1.598 RESID 46 (M): HA 5.047 5.047 4.488 0.559 RESID 46 (M): C 174.637 174.637 174.205 0.432 RESID 46 (M): CA 54.239 54.239 53.355 0.884 RESID 46 (M): CB 35.727 35.727 32.877 2.850 RESID 46 (M): H 6.871 6.871 7.196 -0.325 RESID 47 (F): N 118.922 118.922 119.427 -0.505 RESID 47 (F): HA 5.104 5.104 4.837 0.267 RESID 47 (F): C 175.742 175.742 175.761 -0.019 RESID 47 (F): CA 57.365 57.365 54.743 2.622 RESID 47 (F): CB 46.882 46.882 38.775 8.107 RESID 47 (F): H 8.611 8.611 6.876 1.735 RESID 48 (T): N 110.603 110.603 113.003 -2.400 RESID 48 (T): HA 4.982 4.982 4.414 0.568 RESID 48 (T): C 176.666 176.666 175.673 0.993 RESID 48 (T): CA 61.021 61.021 60.431 0.591 RESID 48 (T): CB 71.136 71.136 70.618 0.518 RESID 48 (T): H 9.113 9.113 8.187 0.926 RESID 49 (V): N 121.595 121.595 122.275 -0.680 RESID 49 (V): HA 3.393 3.393 3.665 -0.272 RESID 49 (V): C 177.726 177.726 177.648 0.078 RESID 49 (V): CA 68.209 68.209 66.795 1.414 RESID 49 (V): CB 31.361 31.361 32.166 -0.805 RESID 49 (V): H 9.074 9.074 8.914 0.160 RESID 50 (K): N 118.504 118.504 118.272 0.232 RESID 50 (K): HA 3.959 3.959 4.016 -0.057 RESID 50 (K): C 180.060 180.060 179.115 0.945 RESID 50 (K): CA 59.920 59.920 59.971 -0.051 RESID 50 (K): CB 32.807 32.807 31.884 0.923 RESID 50 (K): H 8.131 8.131 8.551 -0.420 RESID 51 (E): N 119.547 119.547 119.469 0.078 RESID 51 (E): HA 4.038 4.038 4.156 -0.118 RESID 51 (E): C 178.583 178.583 178.780 -0.197 RESID 51 (E): CA 59.856 59.856 58.819 1.037 RESID 51 (E): CB 31.402 31.402 29.609 1.793 RESID 51 (E): H 7.882 7.882 7.804 0.078 RESID 52 (V): N 119.078 119.078 121.312 -2.234 RESID 52 (V): HA 3.254 3.254 3.622 -0.368 RESID 52 (V): C 177.546 177.546 178.572 -1.026 RESID 52 (V): CA 67.861 67.861 66.755 1.106 RESID 52 (V): CB 31.231 31.231 31.180 0.051 RESID 52 (V): H 8.258 8.258 8.833 -0.575 RESID 53 (M): N 114.606 114.606 116.783 -2.177 RESID 53 (M): HA 4.231 4.231 4.161 0.070 RESID 53 (M): C 178.640 178.640 178.548 0.092 RESID 53 (M): CA 57.902 57.902 57.349 0.553 RESID 53 (M): CB 32.640 32.640 30.712 1.928 RESID 53 (M): H 8.201 8.201 8.567 -0.366 RESID 54 (H): N 118.707 118.707 121.050 -2.343 RESID 54 (H): HA 4.146 4.146 4.103 0.043 RESID 54 (H): C 178.531 178.531 177.425 1.106 RESID 54 (H): CA 60.012 60.012 60.832 -0.820 RESID 54 (H): CB 30.160 30.160 29.699 0.461 RESID 54 (H): H 8.122 8.122 7.675 0.447 RESID 55 (Y): N 116.875 116.875 118.082 -1.207 RESID 55 (Y): HA 3.868 3.868 4.093 -0.225 RESID 55 (Y): CA 63.737 63.737 61.812 1.925 RESID 55 (Y): CB 39.034 39.034 37.668 1.366 RESID 55 (Y): H 8.480 8.480 8.430 0.050 RESID 56 (L): N 120.976 120.976 120.082 0.894 RESID 56 (L): HA 3.831 3.831 3.868 -0.037 RESID 56 (L): CA 58.363 58.363 57.853 0.510 RESID 56 (L): CB 42.392 42.392 41.448 0.944 RESID 56 (L): H 8.452 8.452 8.307 0.145 RESID 57 (G): N 105.050 105.050 106.840 -1.790 RESID 57 (G): CA 47.146 47.146 47.018 0.128 RESID 57 (G): H 7.710 7.710 8.442 -0.732 RESID 58 (Q): N 119.017 119.017 122.133 -3.116 RESID 58 (Q): HA 3.827 3.827 3.832 -0.005 RESID 58 (Q): CA 58.678 58.678 58.957 -0.279 RESID 58 (Q): CB 28.875 28.875 28.535 0.340 RESID 58 (Q): H 7.649 7.649 7.985 -0.336 RESID 59 (Y): N 120.995 120.995 121.457 -0.462 RESID 59 (Y): HA 3.804 3.804 4.155 -0.351 RESID 59 (Y): C 176.215 176.215 177.624 -1.409 RESID 59 (Y): CA 62.565 62.565 62.036 0.529 RESID 59 (Y): CB 38.603 38.603 38.432 0.171 RESID 59 (Y): H 8.500 8.500 8.373 0.127 RESID 60 (I): N 116.781 116.781 119.888 -3.107 RESID 60 (I): HA 3.275 3.275 3.618 -0.343 RESID 60 (I): C 177.952 177.952 178.162 -0.210 RESID 60 (I): CA 65.670 65.670 65.880 -0.210 RESID 60 (I): CB 38.558 38.558 37.856 0.702 RESID 60 (I): H 7.612 7.612 8.476 -0.864 RESID 61 (M): N 115.626 115.626 118.346 -2.720 RESID 61 (M): HA 4.529 4.529 4.119 0.410 RESID 61 (M): C 180.579 180.579 178.410 2.169 RESID 61 (M): CA 57.662 57.662 58.359 -0.697 RESID 61 (M): CB 31.449 31.449 31.992 -0.543 RESID 61 (M): H 7.717 7.717 8.004 -0.287 RESID 62 (V): N 120.907 120.907 118.910 1.997 RESID 62 (V): HA 3.829 3.829 3.766 0.063 RESID 62 (V): C 178.786 178.786 177.944 0.842 RESID 62 (V): CA 66.001 66.001 65.580 0.421 RESID 62 (V): CB 31.983 31.983 31.851 0.132 RESID 62 (V): H 9.021 9.021 8.159 0.862 RESID 63 (K): N 116.704 116.704 118.606 -1.902 RESID 63 (K): HA 4.057 4.057 4.154 -0.097 RESID 63 (K): C 174.784 174.784 176.043 -1.259 RESID 63 (K): CA 56.083 56.083 55.828 0.255 RESID 63 (K): CB 31.332 31.332 32.408 -1.076 RESID 63 (K): H 7.824 7.824 8.005 -0.181 RESID 64 (Q): N 115.371 115.371 113.609 1.762 RESID 64 (Q): HA 3.621 3.621 4.209 -0.588 RESID 64 (Q): C 175.550 175.550 175.646 -0.096 RESID 64 (Q): CA 56.979 56.979 56.366 0.613 RESID 64 (Q): CB 26.248 26.248 25.985 0.263 RESID 64 (Q): H 7.653 7.653 8.127 -0.474 RESID 65 (L): N 115.332 115.332 120.466 -5.134 RESID 65 (L): HA 4.435 4.435 4.656 -0.221 RESID 65 (L): C 175.979 175.979 175.647 0.332 RESID 65 (L): CA 54.601 54.601 53.861 0.740 RESID 65 (L): CB 41.936 41.936 40.655 1.281 RESID 65 (L): H 8.059 8.059 8.246 -0.187 RESID 66 (Y): N 113.240 113.240 114.978 -1.738 RESID 66 (Y): HA 5.260 5.260 5.013 0.247 RESID 66 (Y): C 174.107 174.107 173.766 0.341 RESID 66 (Y): CA 54.674 54.674 55.111 -0.437 RESID 66 (Y): CB 39.759 39.759 40.931 -1.172 RESID 66 (Y): H 6.845 6.845 7.272 -0.427 RESID 67 (D): N 122.255 122.255 121.149 1.106 RESID 67 (D): HA 4.435 4.435 4.838 -0.403 RESID 67 (D): C 176.779 176.779 176.797 -0.018 RESID 67 (D): CA 53.786 53.786 52.530 1.256 RESID 67 (D): CB 43.359 43.359 43.972 -0.613 RESID 67 (D): H 8.341 8.341 8.276 0.065 RESID 68 (Q): N 123.090 123.090 123.441 -0.351 RESID 68 (Q): HA 3.881 3.881 4.252 -0.371 RESID 68 (Q): C 177.122 177.122 176.387 0.735 RESID 68 (Q): CA 58.889 58.889 58.024 0.865 RESID 68 (Q): CB 29.065 29.065 28.307 0.758 RESID 68 (Q): H 8.552 8.552 8.694 -0.142 RESID 69 (Q): N 115.295 115.295 117.470 -2.175 RESID 69 (Q): HA 4.339 4.339 4.608 -0.269 RESID 69 (Q): C 176.272 176.272 176.852 -0.580 RESID 69 (Q): CA 56.935 56.935 56.348 0.587 RESID 69 (Q): CB 29.916 29.916 30.904 -0.988 RESID 69 (Q): H 8.347 8.347 8.615 -0.268 RESID 70 (E): N 122.341 122.341 122.397 -0.056 RESID 70 (E): HA 4.491 4.491 4.569 -0.078 RESID 70 (E): C 175.832 175.832 176.380 -0.548 RESID 70 (E): CA 55.086 55.086 55.284 -0.198 RESID 70 (E): CB 29.538 29.538 28.352 1.186 RESID 70 (E): H 8.237 8.237 8.688 -0.451 RESID 71 (Q): N 119.185 119.185 118.379 0.806 RESID 71 (Q): HA 4.501 4.501 4.268 0.233 RESID 71 (Q): C 173.848 173.848 176.492 -2.644 RESID 71 (Q): CA 59.800 59.800 58.198 1.602 RESID 71 (Q): CB 28.182 28.182 28.778 -0.596 RESID 71 (Q): H 8.206 8.206 7.732 0.474 RESID 72 (H): N 109.549 109.549 112.171 -2.622 RESID 72 (H): HA 4.180 4.180 4.498 -0.318 RESID 72 (H): C 175.790 175.790 174.529 1.261 RESID 72 (H): CA 56.281 56.281 55.705 0.576 RESID 72 (H): CB 31.075 31.075 29.817 1.258 RESID 72 (H): H 7.383 7.383 8.199 -0.816 RESID 73 (M): N 119.174 119.174 120.325 -1.151 RESID 73 (M): HA 4.570 4.570 4.632 -0.062 RESID 73 (M): C 174.242 174.242 173.932 0.310 RESID 73 (M): CA 53.027 53.027 53.907 -0.880 RESID 73 (M): CB 31.709 31.709 34.552 -2.843 RESID 73 (M): H 7.655 7.655 7.444 0.211 RESID 74 (V): N 122.522 122.522 125.291 -2.769 RESID 74 (V): HA 3.923 3.923 4.163 -0.240 RESID 74 (V): C 174.851 174.851 174.358 0.493 RESID 74 (V): CA 61.394 61.394 61.308 0.086 RESID 74 (V): CB 32.787 32.787 32.313 0.474 RESID 74 (V): H 8.443 8.443 8.634 -0.191 RESID 75 (Y): N 125.773 125.773 126.200 -0.427 RESID 75 (Y): HA 4.752 4.752 5.089 -0.337 RESID 75 (Y): C 174.923 174.923 176.089 -1.166 RESID 75 (Y): CA 57.812 57.812 56.804 1.008 RESID 75 (Y): CB 38.633 38.633 37.568 1.065 RESID 75 (Y): H 8.256 8.256 8.888 -0.632 RESID 76 (C): N 116.702 116.702 121.081 -4.379 RESID 76 (C): HA 4.747 4.747 4.100 0.647 RESID 76 (C): C 174.231 174.231 176.519 -2.288 RESID 76 (C): CA 56.103 56.103 62.827 -6.724 RESID 76 (C): CB 29.589 29.589 28.264 1.325 RESID 76 (C): H 8.266 8.266 8.551 -0.285 RESID 77 (G): N 111.675 111.675 108.097 3.578 RESID 77 (G): C 174.662 174.662 174.428 0.234 RESID 77 (G): CA 47.149 47.149 46.545 0.604 RESID 77 (G): H 8.483 8.483 8.323 0.160 RESID 78 (G): N 113.022 113.022 106.341 6.681 RESID 78 (G): C 172.811 172.811 174.293 -1.482 RESID 78 (G): CA 45.752 45.752 44.641 1.111 RESID 78 (G): H 8.892 8.892 7.998 0.894 RESID 79 (D): N 119.457 119.457 121.389 -1.932 RESID 79 (D): HA 4.892 4.892 4.623 0.269 RESID 79 (D): C 176.302 176.302 177.401 -1.099 RESID 79 (D): CA 53.047 53.047 55.120 -2.073 RESID 79 (D): CB 47.271 47.271 42.637 4.634 RESID 79 (D): H 7.795 7.795 7.890 -0.095 RESID 80 (L): N 128.421 128.421 125.441 2.980 RESID 80 (L): HA 4.064 4.064 4.002 0.062 RESID 80 (L): C 179.059 179.059 178.565 0.494 RESID 80 (L): CA 58.523 58.523 57.917 0.606 RESID 80 (L): CB 42.647 42.647 42.185 0.462 RESID 80 (L): H 8.549 8.549 9.005 -0.456 RESID 81 (L): N 118.678 118.678 119.675 -0.997 RESID 81 (L): HA 3.867 3.867 4.084 -0.217 RESID 81 (L): C 178.542 178.542 178.435 0.107 RESID 81 (L): CA 58.526 58.526 57.997 0.529 RESID 81 (L): CB 42.649 42.649 41.261 1.388 RESID 81 (L): H 9.974 9.974 9.132 0.842 RESID 82 (G): N 105.642 105.642 106.374 -0.732 RESID 82 (G): C 176.907 176.907 176.470 0.437 RESID 82 (G): CA 47.993 47.993 47.222 0.771 RESID 82 (G): H 7.543 7.543 7.813 -0.270 RESID 83 (E): N 121.762 121.762 122.072 -0.310 RESID 83 (E): HA 3.982 3.982 4.097 -0.115 RESID 83 (E): C 179.215 179.215 179.253 -0.038 RESID 83 (E): CA 59.161 59.161 59.236 -0.075 RESID 83 (E): CB 29.471 29.471 29.392 0.079 RESID 83 (E): H 7.537 7.537 8.209 -0.672 RESID 84 (L): N 118.478 118.478 120.223 -1.745 RESID 84 (L): HA 4.024 4.024 4.091 -0.067 RESID 84 (L): C 178.842 178.842 179.226 -0.384 RESID 84 (L): CA 57.475 57.475 57.470 0.005 RESID 84 (L): CB 42.392 42.392 41.872 0.520 RESID 84 (L): H 7.717 7.717 8.233 -0.516 RESID 85 (L): N 115.268 115.268 114.023 1.245 RESID 85 (L): HA 3.777 3.777 4.165 -0.388 RESID 85 (L): C 177.773 177.773 177.769 0.004 RESID 85 (L): CA 56.375 56.375 56.139 0.236 RESID 85 (L): CB 43.893 43.893 42.177 1.716 RESID 85 (L): H 8.091 8.091 8.103 -0.012 RESID 86 (G): N 107.339 107.339 106.746 0.593 RESID 86 (G): C 174.143 174.143 174.433 -0.290 RESID 86 (G): CA 46.315 46.315 45.136 1.179 RESID 86 (G): H 7.993 7.993 8.047 -0.054 RESID 87 (R): N 113.292 113.292 120.272 -6.980 RESID 87 (R): HA 4.654 4.654 4.614 0.040 RESID 87 (R): C 174.720 174.720 175.547 -0.827 RESID 87 (R): CA 54.160 54.160 54.804 -0.644 RESID 87 (R): CB 34.456 34.456 32.077 2.379 RESID 87 (R): H 7.407 7.407 7.536 -0.129 RESID 88 (Q): N 116.042 116.042 122.733 -6.691 RESID 88 (Q): HA 4.046 4.046 4.302 -0.256 RESID 88 (Q): C 175.946 175.946 174.798 1.148 RESID 88 (Q): CA 57.175 57.175 57.598 -0.423 RESID 88 (Q): CB 29.790 29.790 29.441 0.349 RESID 88 (Q): H 8.660 8.660 8.792 -0.132 RESID 89 (S): N 110.533 110.533 111.260 -0.727 RESID 89 (S): HA 5.431 5.431 4.978 0.453 RESID 89 (S): C 173.062 173.062 172.982 0.080 RESID 89 (S): CA 57.019 57.019 57.071 -0.051 RESID 89 (S): CB 66.577 66.577 65.700 0.877 RESID 89 (S): H 7.620 7.620 7.568 0.052 RESID 90 (F): N 115.219 115.219 117.186 -1.967 RESID 90 (F): HA 4.695 4.695 4.891 -0.196 RESID 90 (F): C 175.233 175.233 172.642 2.591 RESID 90 (F): CA 57.095 57.095 56.544 0.552 RESID 90 (F): CB 40.346 40.346 40.122 0.224 RESID 90 (F): H 8.557 8.557 7.860 0.697 RESID 91 (S): N 113.681 113.681 114.700 -1.019 RESID 91 (S): HA 5.391 5.391 5.028 0.363 RESID 91 (S): CA 54.564 54.564 55.048 -0.484 RESID 91 (S): CB 65.366 65.366 65.873 -0.507 RESID 91 (S): H 9.006 9.006 8.539 0.467 RESID 92 (V): N 121.388 121.388 124.424 -3.036 RESID 92 (V): HA 3.943 3.943 3.961 -0.018 RESID 92 (V): CA 64.195 64.195 64.638 -0.443 RESID 92 (V): CB 31.231 31.231 32.153 -0.921 RESID 92 (V): H 8.983 8.983 8.946 0.037 RESID 93 (K): N 116.161 116.161 120.677 -4.516 RESID 93 (K): HA 3.983 3.983 4.185 -0.202 RESID 93 (K): C 177.088 177.088 176.332 0.756 RESID 93 (K): CA 57.181 57.181 58.018 -0.837 RESID 93 (K): CB 32.124 32.124 33.046 -0.922 RESID 93 (K): H 8.078 8.078 7.677 0.401 RESID 94 (D): N 115.406 115.406 117.396 -1.990 RESID 94 (D): HA 4.949 4.949 5.059 -0.110 RESID 94 (D): CA 51.557 51.557 51.081 0.476 RESID 94 (D): CB 41.445 41.445 41.033 0.412 RESID 94 (D): H 7.385 7.385 8.097 -0.712 RESID 95 (P): HA 4.437 4.437 4.879 -0.442 RESID 95 (P): CA 63.889 63.889 63.433 0.456 RESID 95 (P): CB 32.760 32.760 31.785 0.975 RESID 96 (S): N 118.819 118.819 117.992 0.827 RESID 96 (S): HA 4.220 4.220 4.311 -0.091 RESID 96 (S): CA 64.406 64.406 64.540 -0.134 RESID 96 (S): CB 61.862 61.862 61.166 0.696 RESID 96 (S): H 8.104 8.104 8.137 -0.033 RESID 97 (P): HA 4.349 4.349 4.354 -0.005 RESID 97 (P): CA 65.911 65.911 65.236 0.675 RESID 97 (P): CB 31.495 31.495 31.460 0.035 RESID 98 (L): N 118.063 118.063 120.805 -2.742 RESID 98 (L): HA 3.603 3.603 3.767 -0.164 RESID 98 (L): CA 57.101 57.101 57.464 -0.363 RESID 98 (L): CB 41.396 41.396 40.822 0.574 RESID 98 (L): H 7.087 7.087 7.066 0.021 RESID 99 (Y): N 118.063 118.063 118.531 -0.468 RESID 99 (Y): HA 4.144 4.144 4.035 0.109 RESID 99 (Y): C 178.914 178.914 178.080 0.834 RESID 99 (Y): CA 61.268 61.268 62.724 -1.456 RESID 99 (Y): CB 36.968 36.968 37.917 -0.949 RESID 99 (Y): H 7.594 7.594 8.817 -1.223 RESID 100 (D): N 119.682 119.682 119.947 -0.265 RESID 100 (D): HA 4.326 4.326 4.307 0.019 RESID 100 (D): C 177.737 177.737 178.203 -0.466 RESID 100 (D): CA 57.875 57.875 57.280 0.595 RESID 100 (D): CB 41.088 41.088 40.835 0.253 RESID 100 (D): H 8.315 8.315 8.001 0.314 RESID 101 (M): N 118.784 118.784 118.742 0.042 RESID 101 (M): HA 3.969 3.969 4.094 -0.125 RESID 101 (M): C 180.080 180.080 177.810 2.270 RESID 101 (M): CA 59.420 59.420 58.474 0.946 RESID 101 (M): CB 31.642 31.642 32.257 -0.615 RESID 101 (M): H 7.245 7.245 7.798 -0.553 RESID 102 (L): N 121.572 121.572 120.513 1.059 RESID 102 (L): HA 3.701 3.701 3.765 -0.064 RESID 102 (L): C 178.566 178.566 179.278 -0.712 RESID 102 (L): CA 58.743 58.743 57.727 1.016 RESID 102 (L): CB 41.446 41.446 41.184 0.262 RESID 102 (L): H 8.471 8.471 8.250 0.221 RESID 103 (R): N 117.180 117.180 115.219 1.961 RESID 103 (R): HA 3.970 3.970 4.074 -0.104 RESID 103 (R): C 178.818 178.818 177.762 1.056 RESID 103 (R): CA 59.503 59.503 58.742 0.761 RESID 103 (R): CB 30.216 30.216 30.227 -0.011 RESID 103 (R): H 7.933 7.933 8.170 -0.237 RESID 104 (K): N 114.206 114.206 115.690 -1.484 RESID 104 (K): HA 4.216 4.216 4.406 -0.190 RESID 104 (K): C 177.556 177.556 176.170 1.386 RESID 104 (K): CA 57.753 57.753 56.711 1.042 RESID 104 (K): CB 34.100 34.100 33.183 0.917 RESID 104 (K): H 7.171 7.171 7.630 -0.459 RESID 105 (N): N 114.097 114.097 117.276 -3.179 RESID 105 (N): HA 4.731 4.731 4.987 -0.256 RESID 105 (N): C 172.822 172.822 173.882 -1.060 RESID 105 (N): CA 54.843 54.843 53.835 1.008 RESID 105 (N): CB 42.341 42.341 41.474 0.867 RESID 105 (N): H 7.661 7.661 7.971 -0.310 RESID 106 (L): N 118.656 118.656 119.249 -0.593 RESID 106 (L): HA 4.671 4.671 5.183 -0.512 RESID 106 (L): C 175.658 175.658 177.834 -2.176 RESID 106 (L): CA 54.158 54.158 52.240 1.918 RESID 106 (L): CB 43.610 43.610 45.176 -1.567 RESID 106 (L): H 7.440 7.440 8.270 -0.830 RESID 107 (V): N 122.765 122.765 117.495 5.270 RESID 107 (V): HA 4.214 4.214 4.289 -0.075 RESID 107 (V): C 176.054 176.054 175.352 0.702 RESID 107 (V): CA 62.143 62.143 61.880 0.263 RESID 107 (V): CB 33.556 33.556 29.882 3.674 RESID 107 (V): H 8.158 8.158 8.419 -0.261 RESID 108 (T): N 120.921 120.921 115.176 5.745 RESID 108 (T): HA 4.332 4.332 3.942 0.390 RESID 108 (T): C 174.216 174.216 173.821 0.395 RESID 108 (T): CA 62.726 62.726 62.759 -0.033 RESID 108 (T): CB 69.777 69.777 67.873 1.904 RESID 108 (T): H 8.524 8.524 7.681 0.843 RESID 109 (L): N 125.518 125.518 122.946 2.572 RESID 109 (L): HA 4.355 4.355 4.422 -0.067 RESID 109 (L): C 176.523 176.523 176.005 0.518 RESID 109 (L): CA 55.047 55.047 54.784 0.263 RESID 109 (L): CB 42.590 42.590 42.604 -0.014 RESID 109 (L): H 8.312 8.312 7.958 0.354 RESID 110 (A): N 125.099 125.099 125.760 -0.661 RESID 110 (A): HA 4.366 4.366 4.696 -0.330 RESID 110 (A): C 176.847 176.847 176.058 0.789 RESID 110 (A): CA 52.628 52.628 51.919 0.709 RESID 110 (A): CB 19.706 19.706 20.843 -1.137 RESID 110 (A): H 8.257 8.257 8.350 -0.093 N HA C CA CB H RESID 25 (N): -3.979 -0.278 1.022 1.799 -1.734 -0.129 RESID 26 (Q): -0.963 0.285 0.685 -0.657 3.092 -0.336 RESID 27 (V): -9.727 0.502 -0.216 -2.663 0.774 0.994 RESID 28 (R): -1.311 0.672 ----- -1.073 1.499 0.394 RESID 29 (P): ----- 0.030 ----- -0.201 -1.281 ----- RESID 30 (K): 0.593 -0.251 -0.446 2.067 -0.485 -0.158 RESID 31 (L): -5.324 -0.108 ----- 1.131 -0.168 -0.298 RESID 32 (P): ----- -0.098 ----- 1.073 0.635 ----- RESID 33 (L): -6.709 -0.296 0.022 -0.031 -0.305 -0.845 RESID 34 (L): -0.426 -0.487 -0.907 -0.343 0.041 -0.389 RESID 35 (K): -2.919 -0.141 1.052 1.567 1.237 -0.282 RESID 36 (I): -0.596 -0.352 -1.556 1.316 0.497 -0.406 RESID 37 (L): -3.899 0.033 1.239 -0.083 -1.625 -0.311 RESID 38 (H): -0.109 0.485 2.036 -1.681 0.796 0.187 RESID 39 (A): 2.184 0.108 0.194 0.976 -0.459 -0.259 RESID 40 (A): -0.846 0.121 -1.528 -0.666 1.820 -0.366 RESID 41 (G): -0.454 ----- 0.070 0.132 ----- -0.049 RESID 42 (A): 0.866 -0.595 0.292 1.152 -1.075 -0.003 RESID 43 (Q): 0.653 0.950 0.811 -0.662 0.716 0.207 RESID 44 (G): -3.286 ----- -0.353 -0.140 ----- 0.382 RESID 45 (E): -8.972 1.310 -0.752 1.094 4.576 -0.503 RESID 46 (M): -1.598 0.559 0.432 0.884 2.850 -0.325 RESID 47 (F): -0.505 0.267 -0.019 2.622 8.107 1.735 RESID 48 (T): -2.400 0.568 0.993 0.591 0.518 0.926 RESID 49 (V): -0.680 -0.272 0.078 1.414 -0.805 0.160 RESID 50 (K): 0.232 -0.057 0.945 -0.051 0.923 -0.420 RESID 51 (E): 0.078 -0.118 -0.197 1.037 1.793 0.078 RESID 52 (V): -2.234 -0.368 -1.026 1.106 0.051 -0.575 RESID 53 (M): -2.177 0.070 0.092 0.553 1.928 -0.366 RESID 54 (H): -2.343 0.043 1.106 -0.820 0.461 0.447 RESID 55 (Y): -1.207 -0.225 ----- 1.925 1.366 0.050 RESID 56 (L): 0.894 -0.037 ----- 0.510 0.944 0.145 RESID 57 (G): -1.790 ----- ----- 0.128 ----- -0.732 RESID 58 (Q): -3.116 -0.005 ----- -0.279 0.340 -0.336 RESID 59 (Y): -0.462 -0.351 -1.409 0.529 0.171 0.127 RESID 60 (I): -3.107 -0.343 -0.210 -0.210 0.702 -0.864 RESID 61 (M): -2.720 0.410 2.169 -0.697 -0.543 -0.287 RESID 62 (V): 1.997 0.063 0.842 0.421 0.132 0.862 RESID 63 (K): -1.902 -0.097 -1.259 0.255 -1.076 -0.181 RESID 64 (Q): 1.762 -0.588 -0.096 0.613 0.263 -0.474 RESID 65 (L): -5.134 -0.221 0.332 0.740 1.281 -0.187 RESID 66 (Y): -1.738 0.247 0.341 -0.437 -1.172 -0.427 RESID 67 (D): 1.106 -0.403 -0.018 1.256 -0.613 0.065 RESID 68 (Q): -0.351 -0.371 0.735 0.865 0.758 -0.142 RESID 69 (Q): -2.175 -0.269 -0.580 0.587 -0.988 -0.268 RESID 70 (E): -0.056 -0.078 -0.548 -0.198 1.186 -0.451 RESID 71 (Q): 0.806 0.233 -2.644 1.602 -0.596 0.474 RESID 72 (H): -2.622 -0.318 1.261 0.576 1.258 -0.816 RESID 73 (M): -1.151 -0.062 0.310 -0.880 -2.843 0.211 RESID 74 (V): -2.769 -0.240 0.493 0.086 0.474 -0.191 RESID 75 (Y): -0.427 -0.337 -1.166 1.008 1.065 -0.632 RESID 76 (C): -4.379 0.647 -2.288 -6.724 1.325 -0.285 RESID 77 (G): 3.578 ----- 0.234 0.604 ----- 0.160 RESID 78 (G): 6.681 ----- -1.482 1.111 ----- 0.894 RESID 79 (D): -1.932 0.269 -1.099 -2.073 4.634 -0.095 RESID 80 (L): 2.980 0.062 0.494 0.606 0.462 -0.456 RESID 81 (L): -0.997 -0.217 0.107 0.529 1.388 0.842 RESID 82 (G): -0.732 ----- 0.437 0.771 ----- -0.270 RESID 83 (E): -0.310 -0.115 -0.038 -0.075 0.079 -0.672 RESID 84 (L): -1.745 -0.067 -0.384 0.005 0.520 -0.516 RESID 85 (L): 1.245 -0.388 0.004 0.236 1.716 -0.012 RESID 86 (G): 0.593 ----- -0.290 1.179 ----- -0.054 RESID 87 (R): -6.980 0.040 -0.827 -0.644 2.379 -0.129 RESID 88 (Q): -6.691 -0.256 1.148 -0.423 0.349 -0.132 RESID 89 (S): -0.727 0.453 0.080 -0.051 0.877 0.052 RESID 90 (F): -1.967 -0.196 2.591 0.552 0.224 0.697 RESID 91 (S): -1.019 0.363 ----- -0.484 -0.507 0.467 RESID 92 (V): -3.036 -0.018 ----- -0.443 -0.921 0.037 RESID 93 (K): -4.516 -0.202 0.756 -0.837 -0.922 0.401 RESID 94 (D): -1.990 -0.110 ----- 0.476 0.412 -0.712 RESID 95 (P): ----- -0.442 ----- 0.456 0.975 ----- RESID 96 (S): 0.827 -0.091 ----- -0.134 0.696 -0.033 RESID 97 (P): ----- -0.005 ----- 0.675 0.035 ----- RESID 98 (L): -2.742 -0.164 ----- -0.363 0.574 0.021 RESID 99 (Y): -0.468 0.109 0.834 -1.456 -0.949 -1.223 RESID 100 (D): -0.265 0.019 -0.466 0.595 0.253 0.314 RESID 101 (M): 0.042 -0.125 2.270 0.946 -0.615 -0.553 RESID 102 (L): 1.059 -0.064 -0.712 1.016 0.262 0.221 RESID 103 (R): 1.961 -0.104 1.056 0.761 -0.011 -0.237 RESID 104 (K): -1.484 -0.190 1.386 1.042 0.917 -0.459 RESID 105 (N): -3.179 -0.256 -1.060 1.008 0.867 -0.310 RESID 106 (L): -0.593 -0.512 -2.176 1.918 -1.567 -0.830 RESID 107 (V): 5.270 -0.075 0.702 0.263 3.674 -0.261 RESID 108 (T): 5.745 0.390 0.395 -0.033 1.904 0.843 RESID 109 (L): 2.572 -0.067 0.518 0.263 -0.014 0.354 RESID 110 (A): -0.661 -0.330 0.789 0.709 -1.137 -0.093 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 83 Average Difference: 1.165 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 94 Average Difference: 0.011 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 72 Average Difference: -0.072 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 87 Average Difference: -0.242 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.655 ppm Count: 80 Average Difference: -0.572 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 83 Average Difference: 0.081 +/- 0.493 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.226 -1.557 RESID 24 (I): HA 4.147 4.147 4.160 -0.013 RESID 24 (I): C 175.650 175.650 176.153 -0.503 RESID 24 (I): CA 61.342 61.342 61.036 0.306 RESID 24 (I): CB 38.977 38.977 37.134 1.843 RESID 24 (I): H 8.122 8.122 8.428 -0.306 RESID 25 (N): N 121.886 121.886 123.456 -1.570 RESID 25 (N): HA 4.702 4.702 4.665 0.037 RESID 25 (N): C 174.775 174.775 174.554 0.221 RESID 25 (N): CA 53.730 53.730 54.213 -0.483 RESID 25 (N): CB 39.301 39.301 38.842 0.459 RESID 25 (N): H 8.436 8.436 8.823 -0.387 RESID 26 (Q): N 118.706 118.706 119.041 -0.335 RESID 26 (Q): HA 4.582 4.582 4.548 0.034 RESID 26 (Q): C 175.291 175.291 173.694 1.597 RESID 26 (Q): CA 55.640 55.640 55.215 0.425 RESID 26 (Q): CB 32.218 32.218 29.971 2.247 RESID 26 (Q): H 8.208 8.208 7.994 0.214 RESID 27 (V): N 113.658 113.658 120.518 -6.860 RESID 27 (V): HA 4.876 4.876 4.245 0.631 RESID 27 (V): C 173.900 173.900 173.760 0.140 RESID 27 (V): CA 59.116 59.116 63.144 -4.028 RESID 27 (V): CB 36.014 36.014 34.344 1.670 RESID 27 (V): H 9.401 9.401 8.342 1.059 RESID 28 (R): N 121.535 121.535 125.879 -4.344 RESID 28 (R): HA 5.457 5.457 4.781 0.676 RESID 28 (R): CA 52.571 52.571 53.362 -0.791 RESID 28 (R): CB 33.652 33.652 32.151 1.500 RESID 28 (R): H 8.904 8.904 8.403 0.501 RESID 29 (P): HA 5.009 5.009 4.770 0.239 RESID 29 (P): CA 61.940 61.940 61.551 0.389 RESID 29 (P): CB 32.254 32.254 33.589 -1.335 RESID 30 (K): N 121.258 121.258 119.042 2.216 RESID 30 (K): HA 4.201 4.201 4.436 -0.235 RESID 30 (K): C 177.557 177.557 177.696 -0.139 RESID 30 (K): CA 57.385 57.385 54.841 2.544 RESID 30 (K): CB 33.850 33.850 33.940 -0.090 RESID 30 (K): H 8.477 8.477 8.284 0.193 RESID 31 (L): N 121.577 121.577 127.159 -5.582 RESID 31 (L): HA 4.062 4.062 4.245 -0.183 RESID 31 (L): CA 60.196 60.196 59.075 1.121 RESID 31 (L): CB 39.775 39.775 39.986 -0.211 RESID 31 (L): H 8.599 8.599 8.934 -0.335 RESID 32 (P): HA 4.137 4.137 4.156 -0.019 RESID 32 (P): CA 66.485 66.485 65.748 0.737 RESID 32 (P): CB 31.586 31.586 31.080 0.506 RESID 33 (L): N 113.299 113.299 119.093 -5.794 RESID 33 (L): HA 3.975 3.975 4.135 -0.160 RESID 33 (L): C 177.726 177.726 178.391 -0.665 RESID 33 (L): CA 56.140 56.140 56.582 -0.442 RESID 33 (L): CB 41.830 41.830 42.297 -0.467 RESID 33 (L): H 6.610 6.610 7.549 -0.939 RESID 34 (L): N 121.730 121.730 121.599 0.131 RESID 34 (L): HA 3.396 3.396 3.840 -0.444 RESID 34 (L): C 177.467 177.467 178.266 -0.799 RESID 34 (L): CA 58.261 58.261 58.514 -0.253 RESID 34 (L): CB 41.836 41.836 41.761 0.075 RESID 34 (L): H 8.411 8.411 8.800 -0.389 RESID 35 (K): N 114.927 114.927 117.598 -2.671 RESID 35 (K): HA 3.804 3.804 3.902 -0.098 RESID 35 (K): C 180.207 180.207 179.002 1.205 RESID 35 (K): CA 60.140 60.140 58.760 1.380 RESID 35 (K): CB 32.569 32.569 31.599 0.970 RESID 35 (K): H 7.964 7.964 7.980 -0.016 RESID 36 (I): N 119.935 119.935 119.955 -0.020 RESID 36 (I): HA 3.303 3.303 3.399 -0.096 RESID 36 (I): C 176.418 176.418 178.013 -1.595 RESID 36 (I): CA 64.484 64.484 62.898 1.585 RESID 36 (I): CB 37.629 37.629 36.295 1.334 RESID 36 (I): H 6.739 6.739 7.079 -0.340 RESID 37 (L): N 116.682 116.682 120.762 -4.080 RESID 37 (L): HA 3.528 3.528 3.423 0.105 RESID 37 (L): C 180.263 180.263 179.032 1.231 RESID 37 (L): CA 58.225 58.225 58.335 -0.110 RESID 37 (L): CB 39.142 39.142 40.723 -1.581 RESID 37 (L): H 7.633 7.633 8.025 -0.392 RESID 38 (H): N 117.463 117.463 117.782 -0.319 RESID 38 (H): HA 4.682 4.682 4.107 0.575 RESID 38 (H): C 179.936 179.936 177.838 2.098 RESID 38 (H): CA 57.291 57.291 59.062 -1.771 RESID 38 (H): CB 30.732 30.732 29.851 0.881 RESID 38 (H): H 8.932 8.932 8.631 0.301 RESID 39 (A): N 124.102 124.102 121.681 2.421 RESID 39 (A): HA 4.251 4.251 4.131 0.120 RESID 39 (A): C 178.764 178.764 178.616 0.148 RESID 39 (A): CA 55.123 55.123 54.205 0.918 RESID 39 (A): CB 18.111 18.111 18.625 -0.514 RESID 39 (A): H 7.951 7.951 8.036 -0.085 RESID 40 (A): N 118.164 118.164 118.726 -0.562 RESID 40 (A): HA 4.421 4.421 4.351 0.070 RESID 40 (A): C 176.261 176.261 177.462 -1.201 RESID 40 (A): CA 52.136 52.136 52.736 -0.600 RESID 40 (A): CB 21.112 21.112 19.294 1.818 RESID 40 (A): H 7.647 7.647 8.057 -0.410 RESID 41 (G): N 103.894 103.894 104.241 -0.347 RESID 41 (G): C 174.412 174.412 174.126 0.286 RESID 41 (G): CA 44.854 44.854 44.605 0.249 RESID 41 (G): H 7.677 7.677 7.750 -0.073 RESID 42 (A): N 123.549 123.549 122.091 1.458 RESID 42 (A): HA 3.630 3.630 4.265 -0.635 RESID 42 (A): C 175.956 175.956 175.399 0.557 RESID 42 (A): CA 52.680 52.680 51.437 1.243 RESID 42 (A): CB 19.233 19.233 19.491 -0.258 RESID 42 (A): H 7.559 7.559 7.670 -0.111 RESID 43 (Q): N 117.516 117.516 117.648 -0.132 RESID 43 (Q): HA 4.378 4.378 3.766 0.612 RESID 43 (Q): C 175.528 175.528 175.624 -0.096 RESID 43 (Q): CA 54.619 54.619 55.276 -0.657 RESID 43 (Q): CB 32.196 32.196 30.882 1.314 RESID 43 (Q): H 8.531 8.531 8.372 0.159 RESID 44 (G): N 108.084 108.084 111.647 -3.563 RESID 44 (G): C 174.073 174.073 173.852 0.221 RESID 44 (G): CA 44.623 44.623 45.119 -0.496 RESID 44 (G): H 8.535 8.535 8.252 0.283 RESID 45 (E): N 114.485 114.485 117.383 -2.898 RESID 45 (E): HA 4.610 4.610 4.237 0.373 RESID 45 (E): C 174.007 174.007 174.673 -0.666 RESID 45 (E): CA 56.850 56.850 55.498 1.352 RESID 45 (E): CB 33.035 33.035 29.981 3.054 RESID 45 (E): H 8.293 8.293 8.543 -0.250 RESID 46 (M): N 115.370 115.370 119.122 -3.752 RESID 46 (M): HA 5.047 5.047 4.314 0.733 RESID 46 (M): C 174.637 174.637 173.726 0.911 RESID 46 (M): CA 54.239 54.239 55.026 -0.787 RESID 46 (M): CB 35.727 35.727 34.918 0.809 RESID 46 (M): H 6.871 6.871 7.094 -0.223 RESID 47 (F): N 118.922 118.922 121.719 -2.797 RESID 47 (F): HA 5.104 5.104 4.876 0.228 RESID 47 (F): C 175.742 175.742 174.685 1.057 RESID 47 (F): CA 57.365 57.365 54.971 2.394 RESID 47 (F): CB 46.882 46.882 41.342 5.540 RESID 47 (F): H 8.611 8.611 7.925 0.686 RESID 48 (T): N 110.603 110.603 112.425 -1.822 RESID 48 (T): HA 4.982 4.982 4.497 0.485 RESID 48 (T): C 176.666 176.666 176.512 0.154 RESID 48 (T): CA 61.021 61.021 60.748 0.273 RESID 48 (T): CB 71.136 71.136 69.946 1.190 RESID 48 (T): H 9.113 9.113 7.967 1.146 RESID 49 (V): N 121.595 121.595 121.434 0.161 RESID 49 (V): HA 3.393 3.393 3.625 -0.232 RESID 49 (V): C 177.726 177.726 178.054 -0.328 RESID 49 (V): CA 68.209 68.209 67.707 0.502 RESID 49 (V): CB 31.361 31.361 31.059 0.302 RESID 49 (V): H 9.074 9.074 8.942 0.132 RESID 50 (K): N 118.504 118.504 118.173 0.331 RESID 50 (K): HA 3.959 3.959 4.020 -0.061 RESID 50 (K): C 180.060 180.060 179.292 0.768 RESID 50 (K): CA 59.920 59.920 59.621 0.299 RESID 50 (K): CB 32.807 32.807 31.881 0.926 RESID 50 (K): H 8.131 8.131 8.573 -0.442 RESID 51 (E): N 119.547 119.547 119.519 0.028 RESID 51 (E): HA 4.038 4.038 4.101 -0.063 RESID 51 (E): C 178.583 178.583 178.825 -0.242 RESID 51 (E): CA 59.856 59.856 58.674 1.182 RESID 51 (E): CB 31.402 31.402 29.659 1.743 RESID 51 (E): H 7.882 7.882 7.722 0.160 RESID 52 (V): N 119.078 119.078 121.387 -2.309 RESID 52 (V): HA 3.254 3.254 3.617 -0.363 RESID 52 (V): C 177.546 177.546 178.516 -0.970 RESID 52 (V): CA 67.861 67.861 66.878 0.983 RESID 52 (V): CB 31.231 31.231 31.785 -0.554 RESID 52 (V): H 8.258 8.258 8.693 -0.435 RESID 53 (M): N 114.606 114.606 116.366 -1.760 RESID 53 (M): HA 4.231 4.231 4.171 0.060 RESID 53 (M): C 178.640 178.640 178.543 0.097 RESID 53 (M): CA 57.902 57.902 56.789 1.113 RESID 53 (M): CB 32.640 32.640 30.785 1.855 RESID 53 (M): H 8.201 8.201 8.328 -0.127 RESID 54 (H): N 118.707 118.707 121.263 -2.556 RESID 54 (H): HA 4.146 4.146 4.113 0.033 RESID 54 (H): C 178.531 178.531 177.416 1.115 RESID 54 (H): CA 60.012 60.012 60.898 -0.886 RESID 54 (H): CB 30.160 30.160 29.715 0.445 RESID 54 (H): H 8.122 8.122 7.695 0.427 RESID 55 (Y): N 116.875 116.875 118.274 -1.399 RESID 55 (Y): HA 3.868 3.868 4.153 -0.285 RESID 55 (Y): CA 63.737 63.737 61.343 2.394 RESID 55 (Y): CB 39.034 39.034 37.599 1.435 RESID 55 (Y): H 8.480 8.480 8.463 0.017 RESID 56 (L): N 120.976 120.976 120.141 0.835 RESID 56 (L): HA 3.831 3.831 3.890 -0.059 RESID 56 (L): CA 58.363 58.363 57.940 0.423 RESID 56 (L): CB 42.392 42.392 41.433 0.959 RESID 56 (L): H 8.452 8.452 8.379 0.073 RESID 57 (G): N 105.050 105.050 106.727 -1.677 RESID 57 (G): CA 47.146 47.146 47.017 0.129 RESID 57 (G): H 7.710 7.710 8.370 -0.660 RESID 58 (Q): N 119.017 119.017 122.006 -2.989 RESID 58 (Q): HA 3.827 3.827 3.818 0.009 RESID 58 (Q): CA 58.678 58.678 59.209 -0.531 RESID 58 (Q): CB 28.875 28.875 28.551 0.324 RESID 58 (Q): H 7.649 7.649 8.176 -0.527 RESID 59 (Y): N 120.995 120.995 121.129 -0.134 RESID 59 (Y): HA 3.804 3.804 4.185 -0.381 RESID 59 (Y): C 176.215 176.215 177.852 -1.637 RESID 59 (Y): CA 62.565 62.565 62.133 0.432 RESID 59 (Y): CB 38.603 38.603 38.534 0.069 RESID 59 (Y): H 8.500 8.500 8.403 0.097 RESID 60 (I): N 116.781 116.781 120.200 -3.419 RESID 60 (I): HA 3.275 3.275 3.576 -0.301 RESID 60 (I): C 177.952 177.952 178.239 -0.287 RESID 60 (I): CA 65.670 65.670 65.843 -0.173 RESID 60 (I): CB 38.558 38.558 37.870 0.688 RESID 60 (I): H 7.612 7.612 8.446 -0.834 RESID 61 (M): N 115.626 115.626 117.988 -2.362 RESID 61 (M): HA 4.529 4.529 4.270 0.259 RESID 61 (M): C 180.579 180.579 178.411 2.168 RESID 61 (M): CA 57.662 57.662 58.173 -0.511 RESID 61 (M): CB 31.449 31.449 32.018 -0.569 RESID 61 (M): H 7.717 7.717 8.028 -0.311 RESID 62 (V): N 120.907 120.907 118.749 2.158 RESID 62 (V): HA 3.829 3.829 3.796 0.033 RESID 62 (V): C 178.786 178.786 177.896 0.890 RESID 62 (V): CA 66.001 66.001 65.448 0.553 RESID 62 (V): CB 31.983 31.983 31.737 0.246 RESID 62 (V): H 9.021 9.021 8.241 0.780 RESID 63 (K): N 116.704 116.704 116.885 -0.181 RESID 63 (K): HA 4.057 4.057 4.270 -0.213 RESID 63 (K): C 174.784 174.784 175.858 -1.074 RESID 63 (K): CA 56.083 56.083 55.251 0.832 RESID 63 (K): CB 31.332 31.332 32.454 -1.122 RESID 63 (K): H 7.824 7.824 7.870 -0.046 RESID 64 (Q): N 115.371 115.371 114.886 0.485 RESID 64 (Q): HA 3.621 3.621 4.189 -0.568 RESID 64 (Q): C 175.550 175.550 175.829 -0.279 RESID 64 (Q): CA 56.979 56.979 56.227 0.752 RESID 64 (Q): CB 26.248 26.248 26.172 0.076 RESID 64 (Q): H 7.653 7.653 8.102 -0.449 RESID 65 (L): N 115.332 115.332 120.910 -5.578 RESID 65 (L): HA 4.435 4.435 4.545 -0.110 RESID 65 (L): C 175.979 175.979 175.747 0.232 RESID 65 (L): CA 54.601 54.601 53.472 1.129 RESID 65 (L): CB 41.936 41.936 39.329 2.607 RESID 65 (L): H 8.059 8.059 8.193 -0.134 RESID 66 (Y): N 113.240 113.240 116.155 -2.915 RESID 66 (Y): HA 5.260 5.260 5.098 0.162 RESID 66 (Y): C 174.107 174.107 174.095 0.012 RESID 66 (Y): CA 54.674 54.674 55.285 -0.612 RESID 66 (Y): CB 39.759 39.759 40.954 -1.195 RESID 66 (Y): H 6.845 6.845 7.543 -0.698 RESID 67 (D): N 122.255 122.255 120.338 1.917 RESID 67 (D): HA 4.435 4.435 4.824 -0.389 RESID 67 (D): C 176.779 176.779 177.422 -0.643 RESID 67 (D): CA 53.786 53.786 52.749 1.037 RESID 67 (D): CB 43.359 43.359 44.014 -0.655 RESID 67 (D): H 8.341 8.341 8.182 0.159 RESID 68 (Q): N 123.090 123.090 124.054 -0.964 RESID 68 (Q): HA 3.881 3.881 4.161 -0.280 RESID 68 (Q): C 177.122 177.122 176.593 0.529 RESID 68 (Q): CA 58.889 58.889 58.250 0.639 RESID 68 (Q): CB 29.065 29.065 28.644 0.421 RESID 68 (Q): H 8.552 8.552 8.678 -0.126 RESID 69 (Q): N 115.295 115.295 119.191 -3.896 RESID 69 (Q): HA 4.339 4.339 4.461 -0.122 RESID 69 (Q): C 176.272 176.272 176.811 -0.539 RESID 69 (Q): CA 56.935 56.935 56.867 0.068 RESID 69 (Q): CB 29.916 29.916 30.571 -0.655 RESID 69 (Q): H 8.347 8.347 8.482 -0.135 RESID 70 (E): N 122.341 122.341 122.629 -0.288 RESID 70 (E): HA 4.491 4.491 4.582 -0.091 RESID 70 (E): C 175.832 175.832 176.297 -0.465 RESID 70 (E): CA 55.086 55.086 55.064 0.022 RESID 70 (E): CB 29.538 29.538 28.419 1.119 RESID 70 (E): H 8.237 8.237 8.658 -0.421 RESID 71 (Q): N 119.185 119.185 119.237 -0.052 RESID 71 (Q): HA 4.501 4.501 4.327 0.174 RESID 71 (Q): C 173.848 173.848 176.262 -2.414 RESID 71 (Q): CA 59.800 59.800 58.038 1.762 RESID 71 (Q): CB 28.182 28.182 28.970 -0.788 RESID 71 (Q): H 8.206 8.206 7.843 0.363 RESID 72 (H): N 109.549 109.549 111.985 -2.436 RESID 72 (H): HA 4.180 4.180 4.537 -0.357 RESID 72 (H): C 175.790 175.790 174.371 1.419 RESID 72 (H): CA 56.281 56.281 55.174 1.107 RESID 72 (H): CB 31.075 31.075 29.692 1.383 RESID 72 (H): H 7.383 7.383 8.153 -0.770 RESID 73 (M): N 119.174 119.174 120.792 -1.618 RESID 73 (M): HA 4.570 4.570 4.624 -0.054 RESID 73 (M): C 174.242 174.242 173.872 0.370 RESID 73 (M): CA 53.027 53.027 53.871 -0.844 RESID 73 (M): CB 31.709 31.709 34.340 -2.631 RESID 73 (M): H 7.655 7.655 7.466 0.189 RESID 74 (V): N 122.522 122.522 126.275 -3.753 RESID 74 (V): HA 3.923 3.923 4.226 -0.303 RESID 74 (V): C 174.851 174.851 174.590 0.261 RESID 74 (V): CA 61.394 61.394 61.212 0.182 RESID 74 (V): CB 32.787 32.787 32.207 0.580 RESID 74 (V): H 8.443 8.443 8.700 -0.257 RESID 75 (Y): N 125.773 125.773 124.490 1.283 RESID 75 (Y): HA 4.752 4.752 5.058 -0.306 RESID 75 (Y): C 174.923 174.923 176.551 -1.628 RESID 75 (Y): CA 57.812 57.812 56.583 1.229 RESID 75 (Y): CB 38.633 38.633 38.667 -0.034 RESID 75 (Y): H 8.256 8.256 8.964 -0.708 RESID 76 (C): N 116.702 116.702 123.558 -6.856 RESID 76 (C): HA 4.747 4.747 4.448 0.299 RESID 76 (C): C 174.231 174.231 176.793 -2.562 RESID 76 (C): CA 56.103 56.103 59.775 -3.672 RESID 76 (C): CB 29.589 29.589 24.951 4.638 RESID 76 (C): H 8.266 8.266 8.573 -0.307 RESID 77 (G): N 111.675 111.675 110.534 1.141 RESID 77 (G): C 174.662 174.662 174.716 -0.054 RESID 77 (G): CA 47.149 47.149 47.201 -0.052 RESID 77 (G): H 8.483 8.483 7.829 0.654 RESID 78 (G): N 113.022 113.022 108.136 4.886 RESID 78 (G): C 172.811 172.811 173.413 -0.602 RESID 78 (G): CA 45.752 45.752 44.132 1.620 RESID 78 (G): H 8.892 8.892 8.099 0.793 RESID 79 (D): N 119.457 119.457 120.970 -1.513 RESID 79 (D): HA 4.892 4.892 4.818 0.074 RESID 79 (D): C 176.302 176.302 177.483 -1.181 RESID 79 (D): CA 53.047 53.047 53.160 -0.112 RESID 79 (D): CB 47.271 47.271 43.512 3.759 RESID 79 (D): H 7.795 7.795 7.864 -0.069 RESID 80 (L): N 128.421 128.421 124.649 3.772 RESID 80 (L): HA 4.064 4.064 4.084 -0.020 RESID 80 (L): C 179.059 179.059 178.754 0.305 RESID 80 (L): CA 58.523 58.523 57.898 0.625 RESID 80 (L): CB 42.647 42.647 42.232 0.415 RESID 80 (L): H 8.549 8.549 8.715 -0.166 RESID 81 (L): N 118.678 118.678 119.697 -1.019 RESID 81 (L): HA 3.867 3.867 4.079 -0.212 RESID 81 (L): C 178.542 178.542 178.293 0.249 RESID 81 (L): CA 58.526 58.526 57.944 0.582 RESID 81 (L): CB 42.649 42.649 41.515 1.134 RESID 81 (L): H 9.974 9.974 8.876 1.098 RESID 82 (G): N 105.642 105.642 106.312 -0.670 RESID 82 (G): C 176.907 176.907 176.350 0.557 RESID 82 (G): CA 47.993 47.993 47.233 0.760 RESID 82 (G): H 7.543 7.543 8.178 -0.635 RESID 83 (E): N 121.762 121.762 122.222 -0.460 RESID 83 (E): HA 3.982 3.982 4.026 -0.044 RESID 83 (E): C 179.215 179.215 179.346 -0.131 RESID 83 (E): CA 59.161 59.161 59.253 -0.092 RESID 83 (E): CB 29.471 29.471 29.444 0.027 RESID 83 (E): H 7.537 7.537 8.345 -0.808 RESID 84 (L): N 118.478 118.478 119.670 -1.192 RESID 84 (L): HA 4.024 4.024 4.070 -0.046 RESID 84 (L): C 178.842 178.842 178.445 0.397 RESID 84 (L): CA 57.475 57.475 57.312 0.163 RESID 84 (L): CB 42.392 42.392 42.044 0.347 RESID 84 (L): H 7.717 7.717 8.072 -0.355 RESID 85 (L): N 115.268 115.268 113.018 2.250 RESID 85 (L): HA 3.777 3.777 4.252 -0.475 RESID 85 (L): C 177.773 177.773 177.965 -0.192 RESID 85 (L): CA 56.375 56.375 56.051 0.324 RESID 85 (L): CB 43.893 43.893 42.667 1.226 RESID 85 (L): H 8.091 8.091 7.866 0.225 RESID 86 (G): N 107.339 107.339 106.906 0.433 RESID 86 (G): C 174.143 174.143 174.352 -0.209 RESID 86 (G): CA 46.315 46.315 45.051 1.264 RESID 86 (G): H 7.993 7.993 8.084 -0.091 RESID 87 (R): N 113.292 113.292 119.647 -6.355 RESID 87 (R): HA 4.654 4.654 4.640 0.014 RESID 87 (R): C 174.720 174.720 175.425 -0.705 RESID 87 (R): CA 54.160 54.160 55.123 -0.963 RESID 87 (R): CB 34.456 34.456 32.576 1.880 RESID 87 (R): H 7.407 7.407 7.474 -0.067 RESID 88 (Q): N 116.042 116.042 122.667 -6.625 RESID 88 (Q): HA 4.046 4.046 4.327 -0.281 RESID 88 (Q): C 175.946 175.946 174.752 1.194 RESID 88 (Q): CA 57.175 57.175 57.447 -0.272 RESID 88 (Q): CB 29.790 29.790 29.432 0.358 RESID 88 (Q): H 8.660 8.660 8.703 -0.043 RESID 89 (S): N 110.533 110.533 110.668 -0.135 RESID 89 (S): HA 5.431 5.431 4.717 0.714 RESID 89 (S): C 173.062 173.062 172.935 0.127 RESID 89 (S): CA 57.019 57.019 57.014 0.005 RESID 89 (S): CB 66.577 66.577 65.615 0.962 RESID 89 (S): H 7.620 7.620 7.451 0.169 RESID 90 (F): N 115.219 115.219 116.127 -0.908 RESID 90 (F): HA 4.695 4.695 4.892 -0.197 RESID 90 (F): C 175.233 175.233 172.754 2.479 RESID 90 (F): CA 57.095 57.095 56.987 0.108 RESID 90 (F): CB 40.346 40.346 39.903 0.443 RESID 90 (F): H 8.557 8.557 7.555 1.002 RESID 91 (S): N 113.681 113.681 113.702 -0.021 RESID 91 (S): HA 5.391 5.391 5.205 0.186 RESID 91 (S): CA 54.564 54.564 56.117 -1.553 RESID 91 (S): CB 65.366 65.366 67.255 -1.889 RESID 91 (S): H 9.006 9.006 8.197 0.809 RESID 92 (V): N 121.388 121.388 120.720 0.668 RESID 92 (V): HA 3.943 3.943 3.934 0.009 RESID 92 (V): CA 64.195 64.195 65.282 -1.087 RESID 92 (V): CB 31.231 31.231 31.516 -0.285 RESID 92 (V): H 8.983 8.983 8.872 0.111 RESID 93 (K): N 116.161 116.161 118.474 -2.313 RESID 93 (K): HA 3.983 3.983 4.287 -0.304 RESID 93 (K): C 177.088 177.088 176.284 0.804 RESID 93 (K): CA 57.181 57.181 57.477 -0.296 RESID 93 (K): CB 32.124 32.124 33.045 -0.921 RESID 93 (K): H 8.078 8.078 7.515 0.563 RESID 94 (D): N 115.406 115.406 118.184 -2.778 RESID 94 (D): HA 4.949 4.949 5.018 -0.069 RESID 94 (D): CA 51.557 51.557 51.282 0.275 RESID 94 (D): CB 41.445 41.445 41.243 0.202 RESID 94 (D): H 7.385 7.385 8.031 -0.646 RESID 95 (P): HA 4.437 4.437 4.781 -0.344 RESID 95 (P): CA 63.889 63.889 63.442 0.447 RESID 95 (P): CB 32.760 32.760 32.040 0.720 RESID 96 (S): N 118.819 118.819 116.838 1.981 RESID 96 (S): HA 4.220 4.220 4.250 -0.030 RESID 96 (S): CA 64.406 64.406 63.481 0.925 RESID 96 (S): CB 61.862 61.862 61.911 -0.049 RESID 96 (S): H 8.104 8.104 8.047 0.057 RESID 97 (P): HA 4.349 4.349 4.291 0.058 RESID 97 (P): CA 65.911 65.911 65.362 0.549 RESID 97 (P): CB 31.495 31.495 31.312 0.183 RESID 98 (L): N 118.063 118.063 120.189 -2.126 RESID 98 (L): HA 3.603 3.603 3.787 -0.184 RESID 98 (L): CA 57.101 57.101 57.764 -0.663 RESID 98 (L): CB 41.396 41.396 41.612 -0.216 RESID 98 (L): H 7.087 7.087 7.508 -0.421 RESID 99 (Y): N 118.063 118.063 118.817 -0.754 RESID 99 (Y): HA 4.144 4.144 3.992 0.152 RESID 99 (Y): C 178.914 178.914 177.930 0.984 RESID 99 (Y): CA 61.268 61.268 62.680 -1.412 RESID 99 (Y): CB 36.968 36.968 38.000 -1.032 RESID 99 (Y): H 7.594 7.594 8.153 -0.559 RESID 100 (D): N 119.682 119.682 119.867 -0.185 RESID 100 (D): HA 4.326 4.326 4.313 0.013 RESID 100 (D): C 177.737 177.737 178.227 -0.490 RESID 100 (D): CA 57.875 57.875 57.252 0.623 RESID 100 (D): CB 41.088 41.088 40.885 0.203 RESID 100 (D): H 8.315 8.315 8.273 0.042 RESID 101 (M): N 118.784 118.784 119.198 -0.414 RESID 101 (M): HA 3.969 3.969 4.064 -0.095 RESID 101 (M): C 180.080 180.080 177.838 2.242 RESID 101 (M): CA 59.420 59.420 58.614 0.805 RESID 101 (M): CB 31.642 31.642 32.230 -0.588 RESID 101 (M): H 7.245 7.245 7.838 -0.593 RESID 102 (L): N 121.572 121.572 120.288 1.284 RESID 102 (L): HA 3.701 3.701 3.818 -0.117 RESID 102 (L): C 178.566 178.566 179.229 -0.663 RESID 102 (L): CA 58.743 58.743 57.769 0.974 RESID 102 (L): CB 41.446 41.446 41.434 0.011 RESID 102 (L): H 8.471 8.471 8.261 0.210 RESID 103 (R): N 117.180 117.180 114.180 3.000 RESID 103 (R): HA 3.970 3.970 4.265 -0.295 RESID 103 (R): C 178.818 178.818 177.104 1.714 RESID 103 (R): CA 59.503 59.503 57.963 1.540 RESID 103 (R): CB 30.216 30.216 30.379 -0.163 RESID 103 (R): H 7.933 7.933 8.017 -0.084 RESID 104 (K): N 114.206 114.206 115.252 -1.046 RESID 104 (K): HA 4.216 4.216 4.336 -0.120 RESID 104 (K): C 177.556 177.556 176.827 0.729 RESID 104 (K): CA 57.753 57.753 57.151 0.602 RESID 104 (K): CB 34.100 34.100 32.704 1.396 RESID 104 (K): H 7.171 7.171 7.366 -0.195 RESID 105 (N): N 114.097 114.097 117.212 -3.115 RESID 105 (N): HA 4.731 4.731 4.756 -0.025 RESID 105 (N): C 172.822 172.822 175.376 -2.554 RESID 105 (N): CA 54.843 54.843 55.449 -0.606 RESID 105 (N): CB 42.341 42.341 41.315 1.026 RESID 105 (N): H 7.661 7.661 7.797 -0.136 RESID 106 (L): N 118.656 118.656 115.760 2.896 RESID 106 (L): HA 4.671 4.671 5.001 -0.330 RESID 106 (L): C 175.658 175.658 176.539 -0.881 RESID 106 (L): CA 54.158 54.158 53.783 0.375 RESID 106 (L): CB 43.610 43.610 44.824 -1.214 RESID 106 (L): H 7.440 7.440 8.171 -0.731 RESID 107 (V): N 122.765 122.765 114.871 7.894 RESID 107 (V): HA 4.214 4.214 4.124 0.090 RESID 107 (V): C 176.054 176.054 175.980 0.074 RESID 107 (V): CA 62.143 62.143 62.561 -0.418 RESID 107 (V): CB 33.556 33.556 32.393 1.163 RESID 107 (V): H 8.158 8.158 7.829 0.329 RESID 108 (T): N 120.921 120.921 118.271 2.650 RESID 108 (T): HA 4.332 4.332 4.209 0.123 RESID 108 (T): C 174.216 174.216 174.390 -0.174 RESID 108 (T): CA 62.726 62.726 64.107 -1.381 RESID 108 (T): CB 69.777 69.777 68.394 1.383 RESID 108 (T): H 8.524 8.524 8.276 0.248 RESID 109 (L): N 125.518 125.518 129.443 -3.925 RESID 109 (L): HA 4.355 4.355 4.544 -0.189 RESID 109 (L): C 176.523 176.523 175.214 1.309 RESID 109 (L): CA 55.047 55.047 54.099 0.948 RESID 109 (L): CB 42.590 42.590 42.593 -0.003 RESID 109 (L): H 8.312 8.312 8.279 0.033 RESID 110 (A): N 125.099 125.099 126.477 -1.378 RESID 110 (A): HA 4.366 4.366 4.833 -0.467 RESID 110 (A): C 176.847 176.847 176.069 0.778 RESID 110 (A): CA 52.628 52.628 51.918 0.710 RESID 110 (A): CB 19.706 19.706 21.352 -1.646 RESID 110 (A): H 8.257 8.257 8.426 -0.169 N HA C CA CB H RESID 25 (N): -1.570 0.037 0.221 -0.483 0.459 -0.387 RESID 26 (Q): -0.335 0.034 1.597 0.425 2.247 0.214 RESID 27 (V): -6.860 0.631 0.140 -4.028 1.670 1.059 RESID 28 (R): -4.344 0.676 ----- -0.791 1.500 0.501 RESID 29 (P): ----- 0.239 ----- 0.389 -1.335 ----- RESID 30 (K): 2.216 -0.235 -0.139 2.544 -0.090 0.193 RESID 31 (L): -5.582 -0.183 ----- 1.121 -0.211 -0.335 RESID 32 (P): ----- -0.019 ----- 0.737 0.506 ----- RESID 33 (L): -5.794 -0.160 -0.665 -0.442 -0.467 -0.939 RESID 34 (L): 0.131 -0.444 -0.799 -0.253 0.075 -0.389 RESID 35 (K): -2.671 -0.098 1.205 1.380 0.970 -0.016 RESID 36 (I): -0.020 -0.096 -1.595 1.585 1.334 -0.340 RESID 37 (L): -4.080 0.105 1.231 -0.110 -1.581 -0.392 RESID 38 (H): -0.319 0.575 2.098 -1.771 0.881 0.301 RESID 39 (A): 2.421 0.120 0.148 0.918 -0.514 -0.085 RESID 40 (A): -0.562 0.070 -1.201 -0.600 1.818 -0.410 RESID 41 (G): -0.347 ----- 0.286 0.249 ----- -0.073 RESID 42 (A): 1.458 -0.635 0.557 1.243 -0.258 -0.111 RESID 43 (Q): -0.132 0.612 -0.096 -0.657 1.314 0.159 RESID 44 (G): -3.563 ----- 0.221 -0.496 ----- 0.283 RESID 45 (E): -2.898 0.373 -0.666 1.352 3.054 -0.250 RESID 46 (M): -3.752 0.733 0.911 -0.787 0.809 -0.223 RESID 47 (F): -2.797 0.228 1.057 2.394 5.540 0.686 RESID 48 (T): -1.822 0.485 0.154 0.273 1.190 1.146 RESID 49 (V): 0.161 -0.232 -0.328 0.502 0.302 0.132 RESID 50 (K): 0.331 -0.061 0.768 0.299 0.926 -0.442 RESID 51 (E): 0.028 -0.063 -0.242 1.182 1.743 0.160 RESID 52 (V): -2.309 -0.363 -0.970 0.983 -0.554 -0.435 RESID 53 (M): -1.760 0.060 0.097 1.113 1.855 -0.127 RESID 54 (H): -2.556 0.033 1.115 -0.886 0.445 0.427 RESID 55 (Y): -1.399 -0.285 ----- 2.394 1.435 0.017 RESID 56 (L): 0.835 -0.059 ----- 0.423 0.959 0.073 RESID 57 (G): -1.677 ----- ----- 0.129 ----- -0.660 RESID 58 (Q): -2.989 0.009 ----- -0.531 0.324 -0.527 RESID 59 (Y): -0.134 -0.381 -1.637 0.432 0.069 0.097 RESID 60 (I): -3.419 -0.301 -0.287 -0.173 0.688 -0.834 RESID 61 (M): -2.362 0.259 2.168 -0.511 -0.569 -0.311 RESID 62 (V): 2.158 0.033 0.890 0.553 0.246 0.780 RESID 63 (K): -0.181 -0.213 -1.074 0.832 -1.122 -0.046 RESID 64 (Q): 0.485 -0.568 -0.279 0.752 0.076 -0.449 RESID 65 (L): -5.578 -0.110 0.232 1.129 2.607 -0.134 RESID 66 (Y): -2.915 0.162 0.012 -0.612 -1.195 -0.698 RESID 67 (D): 1.917 -0.389 -0.643 1.037 -0.655 0.159 RESID 68 (Q): -0.964 -0.280 0.529 0.639 0.421 -0.126 RESID 69 (Q): -3.896 -0.122 -0.539 0.068 -0.655 -0.135 RESID 70 (E): -0.288 -0.091 -0.465 0.022 1.119 -0.421 RESID 71 (Q): -0.052 0.174 -2.414 1.762 -0.788 0.363 RESID 72 (H): -2.436 -0.357 1.419 1.107 1.383 -0.770 RESID 73 (M): -1.618 -0.054 0.370 -0.844 -2.631 0.189 RESID 74 (V): -3.753 -0.303 0.261 0.182 0.580 -0.257 RESID 75 (Y): 1.283 -0.306 -1.628 1.229 -0.034 -0.708 RESID 76 (C): -6.856 0.299 -2.562 -3.672 4.638 -0.307 RESID 77 (G): 1.141 ----- -0.054 -0.052 ----- 0.654 RESID 78 (G): 4.886 ----- -0.602 1.620 ----- 0.793 RESID 79 (D): -1.513 0.074 -1.181 -0.112 3.759 -0.069 RESID 80 (L): 3.772 -0.020 0.305 0.625 0.415 -0.166 RESID 81 (L): -1.019 -0.212 0.249 0.582 1.134 1.098 RESID 82 (G): -0.670 ----- 0.557 0.760 ----- -0.635 RESID 83 (E): -0.460 -0.044 -0.131 -0.092 0.027 -0.808 RESID 84 (L): -1.192 -0.046 0.397 0.163 0.347 -0.355 RESID 85 (L): 2.250 -0.475 -0.192 0.324 1.226 0.225 RESID 86 (G): 0.433 ----- -0.209 1.264 ----- -0.091 RESID 87 (R): -6.355 0.014 -0.705 -0.963 1.880 -0.067 RESID 88 (Q): -6.625 -0.281 1.194 -0.272 0.358 -0.043 RESID 89 (S): -0.135 0.714 0.127 0.005 0.962 0.169 RESID 90 (F): -0.908 -0.197 2.479 0.108 0.443 1.002 RESID 91 (S): -0.021 0.186 ----- -1.553 -1.889 0.809 RESID 92 (V): 0.668 0.009 ----- -1.087 -0.285 0.111 RESID 93 (K): -2.313 -0.304 0.804 -0.296 -0.921 0.563 RESID 94 (D): -2.778 -0.069 ----- 0.275 0.202 -0.646 RESID 95 (P): ----- -0.344 ----- 0.447 0.720 ----- RESID 96 (S): 1.981 -0.030 ----- 0.925 -0.049 0.057 RESID 97 (P): ----- 0.058 ----- 0.549 0.183 ----- RESID 98 (L): -2.126 -0.184 ----- -0.663 -0.216 -0.421 RESID 99 (Y): -0.754 0.152 0.984 -1.412 -1.032 -0.559 RESID 100 (D): -0.185 0.013 -0.490 0.623 0.203 0.042 RESID 101 (M): -0.414 -0.095 2.242 0.805 -0.588 -0.593 RESID 102 (L): 1.284 -0.117 -0.663 0.974 0.011 0.210 RESID 103 (R): 3.000 -0.295 1.714 1.540 -0.163 -0.084 RESID 104 (K): -1.046 -0.120 0.729 0.602 1.396 -0.195 RESID 105 (N): -3.115 -0.025 -2.554 -0.606 1.026 -0.136 RESID 106 (L): 2.896 -0.330 -0.881 0.375 -1.214 -0.731 RESID 107 (V): 7.894 0.090 0.074 -0.418 1.163 0.329 RESID 108 (T): 2.650 0.123 -0.174 -1.381 1.383 0.248 RESID 109 (L): -3.925 -0.189 1.309 0.948 -0.003 0.033 RESID 110 (A): -1.378 -0.467 0.778 0.710 -1.646 -0.169 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 83 Average Difference: 1.046 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 94 Average Difference: 0.033 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 72 Average Difference: -0.070 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 87 Average Difference: -0.223 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 80 Average Difference: -0.515 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 83 Average Difference: 0.050 +/- 0.468 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.856 -1.187 RESID 24 (I): HA 4.147 4.147 3.985 0.162 RESID 24 (I): C 175.650 175.650 176.359 -0.709 RESID 24 (I): CA 61.342 61.342 62.081 -0.739 RESID 24 (I): CB 38.977 38.977 37.892 1.085 RESID 24 (I): H 8.122 8.122 8.519 -0.397 RESID 25 (N): N 121.886 121.886 122.995 -1.109 RESID 25 (N): HA 4.702 4.702 4.737 -0.035 RESID 25 (N): C 174.775 174.775 174.700 0.075 RESID 25 (N): CA 53.730 53.730 53.319 0.411 RESID 25 (N): CB 39.301 39.301 39.591 -0.290 RESID 25 (N): H 8.436 8.436 8.841 -0.405 RESID 26 (Q): N 118.706 118.706 117.800 0.906 RESID 26 (Q): HA 4.582 4.582 4.552 0.030 RESID 26 (Q): C 175.291 175.291 173.724 1.567 RESID 26 (Q): CA 55.640 55.640 55.289 0.351 RESID 26 (Q): CB 32.218 32.218 30.243 1.975 RESID 26 (Q): H 8.208 8.208 7.992 0.216 RESID 27 (V): N 113.658 113.658 119.297 -5.639 RESID 27 (V): HA 4.876 4.876 4.313 0.563 RESID 27 (V): C 173.900 173.900 173.743 0.157 RESID 27 (V): CA 59.116 59.116 62.002 -2.886 RESID 27 (V): CB 36.014 36.014 33.709 2.305 RESID 27 (V): H 9.401 9.401 8.333 1.068 RESID 28 (R): N 121.535 121.535 125.057 -3.522 RESID 28 (R): HA 5.457 5.457 4.810 0.647 RESID 28 (R): CA 52.571 52.571 53.094 -0.523 RESID 28 (R): CB 33.652 33.652 32.500 1.152 RESID 28 (R): H 8.904 8.904 8.484 0.420 RESID 29 (P): HA 5.009 5.009 4.834 0.175 RESID 29 (P): CA 61.940 61.940 61.611 0.329 RESID 29 (P): CB 32.254 32.254 33.566 -1.312 RESID 30 (K): N 121.258 121.258 119.831 1.427 RESID 30 (K): HA 4.201 4.201 4.515 -0.314 RESID 30 (K): C 177.557 177.557 176.985 0.572 RESID 30 (K): CA 57.385 57.385 54.288 3.097 RESID 30 (K): CB 33.850 33.850 34.626 -0.776 RESID 30 (K): H 8.477 8.477 8.243 0.234 RESID 31 (L): N 121.577 121.577 127.020 -5.443 RESID 31 (L): HA 4.062 4.062 4.161 -0.099 RESID 31 (L): CA 60.196 60.196 59.696 0.500 RESID 31 (L): CB 39.775 39.775 40.760 -0.985 RESID 31 (L): H 8.599 8.599 8.800 -0.201 RESID 32 (P): HA 4.137 4.137 4.207 -0.070 RESID 32 (P): CA 66.485 66.485 64.932 1.553 RESID 32 (P): CB 31.586 31.586 31.011 0.575 RESID 33 (L): N 113.299 113.299 117.902 -4.603 RESID 33 (L): HA 3.975 3.975 4.351 -0.376 RESID 33 (L): C 177.726 177.726 177.886 -0.160 RESID 33 (L): CA 56.140 56.140 55.167 0.973 RESID 33 (L): CB 41.830 41.830 43.147 -1.317 RESID 33 (L): H 6.610 6.610 7.444 -0.834 RESID 34 (L): N 121.730 121.730 121.970 -0.240 RESID 34 (L): HA 3.396 3.396 3.831 -0.435 RESID 34 (L): C 177.467 177.467 178.428 -0.961 RESID 34 (L): CA 58.261 58.261 58.586 -0.325 RESID 34 (L): CB 41.836 41.836 41.146 0.690 RESID 34 (L): H 8.411 8.411 8.769 -0.358 RESID 35 (K): N 114.927 114.927 117.079 -2.152 RESID 35 (K): HA 3.804 3.804 3.951 -0.147 RESID 35 (K): C 180.207 180.207 179.183 1.024 RESID 35 (K): CA 60.140 60.140 58.598 1.542 RESID 35 (K): CB 32.569 32.569 31.616 0.953 RESID 35 (K): H 7.964 7.964 8.265 -0.301 RESID 36 (I): N 119.935 119.935 120.019 -0.084 RESID 36 (I): HA 3.303 3.303 3.435 -0.132 RESID 36 (I): C 176.418 176.418 177.846 -1.428 RESID 36 (I): CA 64.484 64.484 63.032 1.452 RESID 36 (I): CB 37.629 37.629 36.412 1.217 RESID 36 (I): H 6.739 6.739 7.418 -0.679 RESID 37 (L): N 116.682 116.682 120.539 -3.857 RESID 37 (L): HA 3.528 3.528 3.455 0.073 RESID 37 (L): C 180.263 180.263 179.091 1.172 RESID 37 (L): CA 58.225 58.225 58.110 0.115 RESID 37 (L): CB 39.142 39.142 40.717 -1.575 RESID 37 (L): H 7.633 7.633 7.433 0.200 RESID 38 (H): N 117.463 117.463 117.820 -0.357 RESID 38 (H): HA 4.682 4.682 4.135 0.547 RESID 38 (H): C 179.936 179.936 177.875 2.061 RESID 38 (H): CA 57.291 57.291 59.013 -1.722 RESID 38 (H): CB 30.732 30.732 29.857 0.875 RESID 38 (H): H 8.932 8.932 8.543 0.389 RESID 39 (A): N 124.102 124.102 121.627 2.475 RESID 39 (A): HA 4.251 4.251 4.137 0.114 RESID 39 (A): C 178.764 178.764 178.674 0.090 RESID 39 (A): CA 55.123 55.123 54.179 0.944 RESID 39 (A): CB 18.111 18.111 18.588 -0.477 RESID 39 (A): H 7.951 7.951 8.066 -0.115 RESID 40 (A): N 118.164 118.164 118.970 -0.806 RESID 40 (A): HA 4.421 4.421 4.328 0.093 RESID 40 (A): C 176.261 176.261 177.834 -1.573 RESID 40 (A): CA 52.136 52.136 53.049 -0.913 RESID 40 (A): CB 21.112 21.112 19.268 1.844 RESID 40 (A): H 7.647 7.647 8.089 -0.442 RESID 41 (G): N 103.894 103.894 104.530 -0.636 RESID 41 (G): C 174.412 174.412 174.352 0.060 RESID 41 (G): CA 44.854 44.854 44.475 0.379 RESID 41 (G): H 7.677 7.677 7.755 -0.078 RESID 42 (A): N 123.549 123.549 122.166 1.383 RESID 42 (A): HA 3.630 3.630 4.312 -0.682 RESID 42 (A): C 175.956 175.956 175.020 0.936 RESID 42 (A): CA 52.680 52.680 51.695 0.985 RESID 42 (A): CB 19.233 19.233 20.107 -0.874 RESID 42 (A): H 7.559 7.559 7.590 -0.031 RESID 43 (Q): N 117.516 117.516 118.239 -0.723 RESID 43 (Q): HA 4.378 4.378 3.681 0.697 RESID 43 (Q): C 175.528 175.528 175.148 0.380 RESID 43 (Q): CA 54.619 54.619 55.673 -1.054 RESID 43 (Q): CB 32.196 32.196 30.599 1.597 RESID 43 (Q): H 8.531 8.531 8.386 0.145 RESID 44 (G): N 108.084 108.084 112.326 -4.242 RESID 44 (G): C 174.073 174.073 174.408 -0.335 RESID 44 (G): CA 44.623 44.623 44.783 -0.160 RESID 44 (G): H 8.535 8.535 8.277 0.258 RESID 45 (E): N 114.485 114.485 122.595 -8.110 RESID 45 (E): HA 4.610 4.610 4.063 0.547 RESID 45 (E): C 174.007 174.007 174.737 -0.730 RESID 45 (E): CA 56.850 56.850 56.028 0.822 RESID 45 (E): CB 33.035 33.035 28.530 4.505 RESID 45 (E): H 8.293 8.293 8.811 -0.518 RESID 46 (M): N 115.370 115.370 119.313 -3.943 RESID 46 (M): HA 5.047 5.047 4.320 0.727 RESID 46 (M): C 174.637 174.637 173.482 1.155 RESID 46 (M): CA 54.239 54.239 55.047 -0.809 RESID 46 (M): CB 35.727 35.727 34.908 0.819 RESID 46 (M): H 6.871 6.871 6.897 -0.026 RESID 47 (F): N 118.922 118.922 119.777 -0.855 RESID 47 (F): HA 5.104 5.104 4.923 0.181 RESID 47 (F): C 175.742 175.742 174.544 1.198 RESID 47 (F): CA 57.365 57.365 55.210 2.155 RESID 47 (F): CB 46.882 46.882 41.129 5.753 RESID 47 (F): H 8.611 8.611 7.864 0.747 RESID 48 (T): N 110.603 110.603 112.086 -1.483 RESID 48 (T): HA 4.982 4.982 4.423 0.559 RESID 48 (T): C 176.666 176.666 176.145 0.521 RESID 48 (T): CA 61.021 61.021 60.272 0.749 RESID 48 (T): CB 71.136 71.136 70.418 0.718 RESID 48 (T): H 9.113 9.113 8.031 1.082 RESID 49 (V): N 121.595 121.595 122.018 -0.423 RESID 49 (V): HA 3.393 3.393 3.676 -0.283 RESID 49 (V): C 177.726 177.726 177.376 0.350 RESID 49 (V): CA 68.209 68.209 66.814 1.395 RESID 49 (V): CB 31.361 31.361 32.012 -0.651 RESID 49 (V): H 9.074 9.074 8.957 0.117 RESID 50 (K): N 118.504 118.504 118.180 0.324 RESID 50 (K): HA 3.959 3.959 3.943 0.016 RESID 50 (K): C 180.060 180.060 178.835 1.225 RESID 50 (K): CA 59.920 59.920 60.002 -0.082 RESID 50 (K): CB 32.807 32.807 31.693 1.114 RESID 50 (K): H 8.131 8.131 8.421 -0.289 RESID 51 (E): N 119.547 119.547 119.234 0.313 RESID 51 (E): HA 4.038 4.038 4.190 -0.152 RESID 51 (E): C 178.583 178.583 178.776 -0.193 RESID 51 (E): CA 59.856 59.856 58.717 1.139 RESID 51 (E): CB 31.402 31.402 29.630 1.772 RESID 51 (E): H 7.882 7.882 7.952 -0.070 RESID 52 (V): N 119.078 119.078 121.370 -2.292 RESID 52 (V): HA 3.254 3.254 3.659 -0.405 RESID 52 (V): C 177.546 177.546 178.572 -1.026 RESID 52 (V): CA 67.861 67.861 66.658 1.203 RESID 52 (V): CB 31.231 31.231 31.133 0.098 RESID 52 (V): H 8.258 8.258 8.713 -0.455 RESID 53 (M): N 114.606 114.606 117.066 -2.460 RESID 53 (M): HA 4.231 4.231 4.168 0.063 RESID 53 (M): C 178.640 178.640 178.515 0.125 RESID 53 (M): CA 57.902 57.902 57.428 0.474 RESID 53 (M): CB 32.640 32.640 30.590 2.050 RESID 53 (M): H 8.201 8.201 8.701 -0.500 RESID 54 (H): N 118.707 118.707 120.675 -1.968 RESID 54 (H): HA 4.146 4.146 4.121 0.025 RESID 54 (H): C 178.531 178.531 177.569 0.962 RESID 54 (H): CA 60.012 60.012 60.409 -0.397 RESID 54 (H): CB 30.160 30.160 29.596 0.564 RESID 54 (H): H 8.122 8.122 7.684 0.438 RESID 55 (Y): N 116.875 116.875 117.969 -1.094 RESID 55 (Y): HA 3.868 3.868 4.063 -0.195 RESID 55 (Y): CA 63.737 63.737 61.592 2.145 RESID 55 (Y): CB 39.034 39.034 37.593 1.440 RESID 55 (Y): H 8.480 8.480 8.433 0.047 RESID 56 (L): N 120.976 120.976 120.531 0.445 RESID 56 (L): HA 3.831 3.831 3.993 -0.162 RESID 56 (L): CA 58.363 58.363 58.445 -0.082 RESID 56 (L): CB 42.392 42.392 41.518 0.874 RESID 56 (L): H 8.452 8.452 8.251 0.201 RESID 57 (G): N 105.050 105.050 106.584 -1.534 RESID 57 (G): CA 47.146 47.146 47.199 -0.053 RESID 57 (G): H 7.710 7.710 8.652 -0.942 RESID 58 (Q): N 119.017 119.017 122.271 -3.254 RESID 58 (Q): HA 3.827 3.827 3.878 -0.051 RESID 58 (Q): CA 58.678 58.678 58.983 -0.305 RESID 58 (Q): CB 28.875 28.875 28.534 0.341 RESID 58 (Q): H 7.649 7.649 7.850 -0.201 RESID 59 (Y): N 120.995 120.995 121.360 -0.365 RESID 59 (Y): HA 3.804 3.804 4.148 -0.344 RESID 59 (Y): C 176.215 176.215 177.666 -1.451 RESID 59 (Y): CA 62.565 62.565 62.058 0.507 RESID 59 (Y): CB 38.603 38.603 38.489 0.115 RESID 59 (Y): H 8.500 8.500 8.351 0.149 RESID 60 (I): N 116.781 116.781 120.026 -3.245 RESID 60 (I): HA 3.275 3.275 3.589 -0.314 RESID 60 (I): C 177.952 177.952 178.336 -0.384 RESID 60 (I): CA 65.670 65.670 65.718 -0.048 RESID 60 (I): CB 38.558 38.558 37.966 0.592 RESID 60 (I): H 7.612 7.612 8.686 -1.074 RESID 61 (M): N 115.626 115.626 118.079 -2.453 RESID 61 (M): HA 4.529 4.529 4.112 0.417 RESID 61 (M): C 180.579 180.579 178.993 1.586 RESID 61 (M): CA 57.662 57.662 57.604 0.058 RESID 61 (M): CB 31.449 31.449 31.438 0.011 RESID 61 (M): H 7.717 7.717 8.026 -0.309 RESID 62 (V): N 120.907 120.907 119.520 1.387 RESID 62 (V): HA 3.829 3.829 3.761 0.068 RESID 62 (V): C 178.786 178.786 177.857 0.929 RESID 62 (V): CA 66.001 66.001 65.537 0.464 RESID 62 (V): CB 31.983 31.983 31.800 0.183 RESID 62 (V): H 9.021 9.021 8.412 0.609 RESID 63 (K): N 116.704 116.704 117.024 -0.320 RESID 63 (K): HA 4.057 4.057 4.264 -0.207 RESID 63 (K): C 174.784 174.784 175.887 -1.103 RESID 63 (K): CA 56.083 56.083 55.477 0.606 RESID 63 (K): CB 31.332 31.332 32.421 -1.089 RESID 63 (K): H 7.824 7.824 7.884 -0.060 RESID 64 (Q): N 115.371 115.371 114.851 0.520 RESID 64 (Q): HA 3.621 3.621 4.250 -0.629 RESID 64 (Q): C 175.550 175.550 175.816 -0.266 RESID 64 (Q): CA 56.979 56.979 56.297 0.682 RESID 64 (Q): CB 26.248 26.248 25.829 0.419 RESID 64 (Q): H 7.653 7.653 8.164 -0.511 RESID 65 (L): N 115.332 115.332 119.975 -4.643 RESID 65 (L): HA 4.435 4.435 4.523 -0.088 RESID 65 (L): C 175.979 175.979 175.638 0.341 RESID 65 (L): CA 54.601 54.601 54.404 0.197 RESID 65 (L): CB 41.936 41.936 41.403 0.533 RESID 65 (L): H 8.059 8.059 8.173 -0.114 RESID 66 (Y): N 113.240 113.240 114.737 -1.497 RESID 66 (Y): HA 5.260 5.260 5.111 0.149 RESID 66 (Y): C 174.107 174.107 173.902 0.205 RESID 66 (Y): CA 54.674 54.674 54.676 -0.002 RESID 66 (Y): CB 39.759 39.759 41.153 -1.394 RESID 66 (Y): H 6.845 6.845 7.151 -0.306 RESID 67 (D): N 122.255 122.255 121.094 1.161 RESID 67 (D): HA 4.435 4.435 4.863 -0.428 RESID 67 (D): C 176.779 176.779 176.869 -0.090 RESID 67 (D): CA 53.786 53.786 53.069 0.717 RESID 67 (D): CB 43.359 43.359 43.788 -0.430 RESID 67 (D): H 8.341 8.341 8.266 0.075 RESID 68 (Q): N 123.090 123.090 124.753 -1.663 RESID 68 (Q): HA 3.881 3.881 4.176 -0.295 RESID 68 (Q): C 177.122 177.122 176.534 0.588 RESID 68 (Q): CA 58.889 58.889 57.777 1.112 RESID 68 (Q): CB 29.065 29.065 28.519 0.546 RESID 68 (Q): H 8.552 8.552 8.776 -0.224 RESID 69 (Q): N 115.295 115.295 119.126 -3.831 RESID 69 (Q): HA 4.339 4.339 4.475 -0.136 RESID 69 (Q): C 176.272 176.272 176.793 -0.521 RESID 69 (Q): CA 56.935 56.935 56.853 0.082 RESID 69 (Q): CB 29.916 29.916 30.576 -0.660 RESID 69 (Q): H 8.347 8.347 8.496 -0.149 RESID 70 (E): N 122.341 122.341 122.678 -0.337 RESID 70 (E): HA 4.491 4.491 4.589 -0.098 RESID 70 (E): C 175.832 175.832 176.297 -0.465 RESID 70 (E): CA 55.086 55.086 55.078 0.008 RESID 70 (E): CB 29.538 29.538 28.393 1.145 RESID 70 (E): H 8.237 8.237 8.645 -0.408 RESID 71 (Q): N 119.185 119.185 119.033 0.152 RESID 71 (Q): HA 4.501 4.501 4.292 0.209 RESID 71 (Q): C 173.848 173.848 176.238 -2.390 RESID 71 (Q): CA 59.800 59.800 58.019 1.781 RESID 71 (Q): CB 28.182 28.182 28.931 -0.749 RESID 71 (Q): H 8.206 8.206 7.828 0.378 RESID 72 (H): N 109.549 109.549 111.971 -2.422 RESID 72 (H): HA 4.180 4.180 4.532 -0.352 RESID 72 (H): C 175.790 175.790 174.326 1.464 RESID 72 (H): CA 56.281 56.281 55.164 1.117 RESID 72 (H): CB 31.075 31.075 29.725 1.350 RESID 72 (H): H 7.383 7.383 8.157 -0.774 RESID 73 (M): N 119.174 119.174 120.435 -1.261 RESID 73 (M): HA 4.570 4.570 4.600 -0.030 RESID 73 (M): C 174.242 174.242 173.899 0.343 RESID 73 (M): CA 53.027 53.027 53.736 -0.709 RESID 73 (M): CB 31.709 31.709 34.580 -2.871 RESID 73 (M): H 7.655 7.655 7.409 0.246 RESID 74 (V): N 122.522 122.522 125.466 -2.944 RESID 74 (V): HA 3.923 3.923 4.301 -0.378 RESID 74 (V): C 174.851 174.851 174.466 0.385 RESID 74 (V): CA 61.394 61.394 60.477 0.917 RESID 74 (V): CB 32.787 32.787 32.234 0.552 RESID 74 (V): H 8.443 8.443 8.672 -0.229 RESID 75 (Y): N 125.773 125.773 124.187 1.586 RESID 75 (Y): HA 4.752 4.752 5.091 -0.339 RESID 75 (Y): C 174.923 174.923 176.636 -1.713 RESID 75 (Y): CA 57.812 57.812 56.494 1.318 RESID 75 (Y): CB 38.633 38.633 38.297 0.336 RESID 75 (Y): H 8.256 8.256 8.969 -0.713 RESID 76 (C): N 116.702 116.702 119.675 -2.973 RESID 76 (C): HA 4.747 4.747 4.745 0.002 RESID 76 (C): C 174.231 174.231 176.598 -2.367 RESID 76 (C): CA 56.103 56.103 56.894 -0.791 RESID 76 (C): CB 29.589 29.589 25.898 3.691 RESID 76 (C): H 8.266 8.266 8.375 -0.109 RESID 77 (G): N 111.675 111.675 111.426 0.249 RESID 77 (G): C 174.662 174.662 174.897 -0.235 RESID 77 (G): CA 47.149 47.149 47.001 0.148 RESID 77 (G): H 8.483 8.483 7.829 0.654 RESID 78 (G): N 113.022 113.022 107.847 5.175 RESID 78 (G): C 172.811 172.811 173.483 -0.672 RESID 78 (G): CA 45.752 45.752 44.198 1.554 RESID 78 (G): H 8.892 8.892 8.048 0.844 RESID 79 (D): N 119.457 119.457 121.189 -1.732 RESID 79 (D): HA 4.892 4.892 4.862 0.030 RESID 79 (D): C 176.302 176.302 177.460 -1.158 RESID 79 (D): CA 53.047 53.047 53.154 -0.107 RESID 79 (D): CB 47.271 47.271 43.170 4.101 RESID 79 (D): H 7.795 7.795 7.796 -0.001 RESID 80 (L): N 128.421 128.421 126.333 2.088 RESID 80 (L): HA 4.064 4.064 4.169 -0.105 RESID 80 (L): C 179.059 179.059 178.129 0.930 RESID 80 (L): CA 58.523 58.523 57.949 0.574 RESID 80 (L): CB 42.647 42.647 42.109 0.538 RESID 80 (L): H 8.549 8.549 8.750 -0.201 RESID 81 (L): N 118.678 118.678 120.399 -1.721 RESID 81 (L): HA 3.867 3.867 4.156 -0.289 RESID 81 (L): C 178.542 178.542 178.454 0.088 RESID 81 (L): CA 58.526 58.526 58.029 0.498 RESID 81 (L): CB 42.649 42.649 41.276 1.373 RESID 81 (L): H 9.974 9.974 9.137 0.837 RESID 82 (G): N 105.642 105.642 106.226 -0.584 RESID 82 (G): C 176.907 176.907 176.489 0.418 RESID 82 (G): CA 47.993 47.993 47.220 0.773 RESID 82 (G): H 7.543 7.543 7.681 -0.138 RESID 83 (E): N 121.762 121.762 122.123 -0.361 RESID 83 (E): HA 3.982 3.982 4.076 -0.094 RESID 83 (E): C 179.215 179.215 179.245 -0.030 RESID 83 (E): CA 59.161 59.161 59.288 -0.127 RESID 83 (E): CB 29.471 29.471 29.374 0.097 RESID 83 (E): H 7.537 7.537 8.322 -0.785 RESID 84 (L): N 118.478 118.478 120.001 -1.523 RESID 84 (L): HA 4.024 4.024 4.093 -0.069 RESID 84 (L): C 178.842 178.842 179.277 -0.435 RESID 84 (L): CA 57.475 57.475 57.409 0.066 RESID 84 (L): CB 42.392 42.392 41.867 0.525 RESID 84 (L): H 7.717 7.717 8.160 -0.443 RESID 85 (L): N 115.268 115.268 114.032 1.236 RESID 85 (L): HA 3.777 3.777 4.169 -0.392 RESID 85 (L): C 177.773 177.773 177.790 -0.017 RESID 85 (L): CA 56.375 56.375 56.199 0.176 RESID 85 (L): CB 43.893 43.893 42.175 1.718 RESID 85 (L): H 8.091 8.091 8.094 -0.003 RESID 86 (G): N 107.339 107.339 106.458 0.881 RESID 86 (G): C 174.143 174.143 174.506 -0.363 RESID 86 (G): CA 46.315 46.315 45.058 1.257 RESID 86 (G): H 7.993 7.993 7.984 0.009 RESID 87 (R): N 113.292 113.292 119.265 -5.973 RESID 87 (R): HA 4.654 4.654 4.710 -0.056 RESID 87 (R): C 174.720 174.720 175.384 -0.664 RESID 87 (R): CA 54.160 54.160 54.918 -0.758 RESID 87 (R): CB 34.456 34.456 32.877 1.579 RESID 87 (R): H 7.407 7.407 7.292 0.115 RESID 88 (Q): N 116.042 116.042 121.502 -5.460 RESID 88 (Q): HA 4.046 4.046 4.438 -0.392 RESID 88 (Q): C 175.946 175.946 174.974 0.972 RESID 88 (Q): CA 57.175 57.175 56.741 0.434 RESID 88 (Q): CB 29.790 29.790 29.015 0.775 RESID 88 (Q): H 8.660 8.660 8.628 0.032 RESID 89 (S): N 110.533 110.533 110.896 -0.363 RESID 89 (S): HA 5.431 5.431 4.909 0.522 RESID 89 (S): C 173.062 173.062 172.999 0.063 RESID 89 (S): CA 57.019 57.019 56.760 0.260 RESID 89 (S): CB 66.577 66.577 65.695 0.882 RESID 89 (S): H 7.620 7.620 7.451 0.169 RESID 90 (F): N 115.219 115.219 116.504 -1.285 RESID 90 (F): HA 4.695 4.695 4.956 -0.261 RESID 90 (F): C 175.233 175.233 172.599 2.634 RESID 90 (F): CA 57.095 57.095 56.926 0.169 RESID 90 (F): CB 40.346 40.346 40.451 -0.105 RESID 90 (F): H 8.557 8.557 7.635 0.922 RESID 91 (S): N 113.681 113.681 114.391 -0.710 RESID 91 (S): HA 5.391 5.391 5.168 0.223 RESID 91 (S): CA 54.564 54.564 55.737 -1.173 RESID 91 (S): CB 65.366 65.366 66.932 -1.566 RESID 91 (S): H 9.006 9.006 8.131 0.875 RESID 92 (V): N 121.388 121.388 116.520 4.868 RESID 92 (V): HA 3.943 3.943 4.008 -0.065 RESID 92 (V): CA 64.195 64.195 65.120 -0.925 RESID 92 (V): CB 31.231 31.231 31.816 -0.585 RESID 92 (V): H 8.983 8.983 8.700 0.283 RESID 93 (K): N 116.161 116.161 119.322 -3.161 RESID 93 (K): HA 3.983 3.983 4.447 -0.464 RESID 93 (K): C 177.088 177.088 175.893 1.195 RESID 93 (K): CA 57.181 57.181 56.276 0.905 RESID 93 (K): CB 32.124 32.124 33.139 -1.015 RESID 93 (K): H 8.078 8.078 7.774 0.304 RESID 94 (D): N 115.406 115.406 119.438 -4.032 RESID 94 (D): HA 4.949 4.949 4.994 -0.045 RESID 94 (D): CA 51.557 51.557 51.588 -0.031 RESID 94 (D): CB 41.445 41.445 41.353 0.092 RESID 94 (D): H 7.385 7.385 7.723 -0.338 RESID 95 (P): HA 4.437 4.437 4.529 -0.092 RESID 95 (P): CA 63.889 63.889 63.511 0.378 RESID 95 (P): CB 32.760 32.760 31.751 1.009 RESID 96 (S): N 118.819 118.819 116.765 2.054 RESID 96 (S): HA 4.220 4.220 4.352 -0.132 RESID 96 (S): CA 64.406 64.406 63.340 1.066 RESID 96 (S): CB 61.862 61.862 61.986 -0.124 RESID 96 (S): H 8.104 8.104 8.060 0.044 RESID 97 (P): HA 4.349 4.349 4.351 -0.002 RESID 97 (P): CA 65.911 65.911 65.066 0.845 RESID 97 (P): CB 31.495 31.495 31.257 0.238 RESID 98 (L): N 118.063 118.063 120.838 -2.775 RESID 98 (L): HA 3.603 3.603 3.796 -0.193 RESID 98 (L): CA 57.101 57.101 57.481 -0.380 RESID 98 (L): CB 41.396 41.396 40.853 0.543 RESID 98 (L): H 7.087 7.087 7.216 -0.129 RESID 99 (Y): N 118.063 118.063 118.520 -0.457 RESID 99 (Y): HA 4.144 4.144 4.049 0.095 RESID 99 (Y): C 178.914 178.914 178.142 0.772 RESID 99 (Y): CA 61.268 61.268 62.583 -1.315 RESID 99 (Y): CB 36.968 36.968 37.807 -0.839 RESID 99 (Y): H 7.594 7.594 8.502 -0.908 RESID 100 (D): N 119.682 119.682 119.859 -0.177 RESID 100 (D): HA 4.326 4.326 4.319 0.007 RESID 100 (D): C 177.737 177.737 178.282 -0.545 RESID 100 (D): CA 57.875 57.875 57.285 0.590 RESID 100 (D): CB 41.088 41.088 40.900 0.188 RESID 100 (D): H 8.315 8.315 7.945 0.370 RESID 101 (M): N 118.784 118.784 118.236 0.548 RESID 101 (M): HA 3.969 3.969 4.164 -0.195 RESID 101 (M): C 180.080 180.080 177.959 2.121 RESID 101 (M): CA 59.420 59.420 58.659 0.761 RESID 101 (M): CB 31.642 31.642 32.613 -0.971 RESID 101 (M): H 7.245 7.245 7.804 -0.559 RESID 102 (L): N 121.572 121.572 118.888 2.684 RESID 102 (L): HA 3.701 3.701 4.114 -0.413 RESID 102 (L): C 178.566 178.566 179.311 -0.745 RESID 102 (L): CA 58.743 58.743 57.915 0.828 RESID 102 (L): CB 41.446 41.446 41.115 0.331 RESID 102 (L): H 8.471 8.471 8.125 0.346 RESID 103 (R): N 117.180 117.180 117.699 -0.519 RESID 103 (R): HA 3.970 3.970 4.121 -0.151 RESID 103 (R): C 178.818 178.818 177.264 1.554 RESID 103 (R): CA 59.503 59.503 58.676 0.827 RESID 103 (R): CB 30.216 30.216 30.262 -0.045 RESID 103 (R): H 7.933 7.933 7.998 -0.065 RESID 104 (K): N 114.206 114.206 116.232 -2.026 RESID 104 (K): HA 4.216 4.216 4.412 -0.196 RESID 104 (K): C 177.556 177.556 176.341 1.215 RESID 104 (K): CA 57.753 57.753 56.927 0.826 RESID 104 (K): CB 34.100 34.100 32.594 1.506 RESID 104 (K): H 7.171 7.171 7.375 -0.204 RESID 105 (N): N 114.097 114.097 118.041 -3.944 RESID 105 (N): HA 4.731 4.731 4.925 -0.194 RESID 105 (N): C 172.822 172.822 175.880 -3.058 RESID 105 (N): CA 54.843 54.843 54.299 0.544 RESID 105 (N): CB 42.341 42.341 41.192 1.149 RESID 105 (N): H 7.661 7.661 7.802 -0.141 RESID 106 (L): N 118.656 118.656 117.636 1.020 RESID 106 (L): HA 4.671 4.671 4.731 -0.060 RESID 106 (L): C 175.658 175.658 177.251 -1.593 RESID 106 (L): CA 54.158 54.158 54.713 -0.555 RESID 106 (L): CB 43.610 43.610 42.795 0.815 RESID 106 (L): H 7.440 7.440 7.848 -0.408 RESID 107 (V): N 122.765 122.765 114.668 8.097 RESID 107 (V): HA 4.214 4.214 4.108 0.106 RESID 107 (V): C 176.054 176.054 175.936 0.118 RESID 107 (V): CA 62.143 62.143 62.275 -0.132 RESID 107 (V): CB 33.556 33.556 32.707 0.849 RESID 107 (V): H 8.158 8.158 7.954 0.204 RESID 108 (T): N 120.921 120.921 118.080 2.841 RESID 108 (T): HA 4.332 4.332 4.243 0.089 RESID 108 (T): C 174.216 174.216 174.072 0.144 RESID 108 (T): CA 62.726 62.726 64.409 -1.683 RESID 108 (T): CB 69.777 69.777 68.706 1.071 RESID 108 (T): H 8.524 8.524 8.153 0.371 RESID 109 (L): N 125.518 125.518 127.166 -1.648 RESID 109 (L): HA 4.355 4.355 4.738 -0.383 RESID 109 (L): C 176.523 176.523 175.423 1.100 RESID 109 (L): CA 55.047 55.047 53.986 1.062 RESID 109 (L): CB 42.590 42.590 44.407 -1.817 RESID 109 (L): H 8.312 8.312 8.369 -0.057 RESID 110 (A): N 125.099 125.099 124.651 0.448 RESID 110 (A): HA 4.366 4.366 4.919 -0.553 RESID 110 (A): C 176.847 176.847 176.103 0.744 RESID 110 (A): CA 52.628 52.628 51.968 0.660 RESID 110 (A): CB 19.706 19.706 20.730 -1.024 RESID 110 (A): H 8.257 8.257 8.231 0.026 N HA C CA CB H RESID 25 (N): -1.109 -0.035 0.075 0.411 -0.290 -0.405 RESID 26 (Q): 0.906 0.030 1.567 0.351 1.975 0.216 RESID 27 (V): -5.639 0.563 0.157 -2.886 2.305 1.068 RESID 28 (R): -3.522 0.647 ----- -0.523 1.152 0.420 RESID 29 (P): ----- 0.175 ----- 0.329 -1.312 ----- RESID 30 (K): 1.427 -0.314 0.572 3.097 -0.776 0.234 RESID 31 (L): -5.443 -0.099 ----- 0.500 -0.985 -0.201 RESID 32 (P): ----- -0.070 ----- 1.553 0.575 ----- RESID 33 (L): -4.603 -0.376 -0.160 0.973 -1.317 -0.834 RESID 34 (L): -0.240 -0.435 -0.961 -0.325 0.690 -0.358 RESID 35 (K): -2.152 -0.147 1.024 1.542 0.953 -0.301 RESID 36 (I): -0.084 -0.132 -1.428 1.452 1.217 -0.679 RESID 37 (L): -3.857 0.073 1.172 0.115 -1.575 0.200 RESID 38 (H): -0.357 0.547 2.061 -1.722 0.875 0.389 RESID 39 (A): 2.475 0.114 0.090 0.944 -0.477 -0.115 RESID 40 (A): -0.806 0.093 -1.573 -0.913 1.844 -0.442 RESID 41 (G): -0.636 ----- 0.060 0.379 ----- -0.078 RESID 42 (A): 1.383 -0.682 0.936 0.985 -0.874 -0.031 RESID 43 (Q): -0.723 0.697 0.380 -1.054 1.597 0.145 RESID 44 (G): -4.242 ----- -0.335 -0.160 ----- 0.258 RESID 45 (E): -8.110 0.547 -0.730 0.822 4.505 -0.518 RESID 46 (M): -3.943 0.727 1.155 -0.809 0.819 -0.026 RESID 47 (F): -0.855 0.181 1.198 2.155 5.753 0.747 RESID 48 (T): -1.483 0.559 0.521 0.749 0.718 1.082 RESID 49 (V): -0.423 -0.283 0.350 1.395 -0.651 0.117 RESID 50 (K): 0.324 0.016 1.225 -0.082 1.114 -0.289 RESID 51 (E): 0.313 -0.152 -0.193 1.139 1.772 -0.070 RESID 52 (V): -2.292 -0.405 -1.026 1.203 0.098 -0.455 RESID 53 (M): -2.460 0.063 0.125 0.474 2.050 -0.500 RESID 54 (H): -1.968 0.025 0.962 -0.397 0.564 0.438 RESID 55 (Y): -1.094 -0.195 ----- 2.145 1.440 0.047 RESID 56 (L): 0.445 -0.162 ----- -0.082 0.874 0.201 RESID 57 (G): -1.534 ----- ----- -0.053 ----- -0.942 RESID 58 (Q): -3.254 -0.051 ----- -0.305 0.341 -0.201 RESID 59 (Y): -0.365 -0.344 -1.451 0.507 0.115 0.149 RESID 60 (I): -3.245 -0.314 -0.384 -0.048 0.592 -1.074 RESID 61 (M): -2.453 0.417 1.586 0.058 0.011 -0.309 RESID 62 (V): 1.387 0.068 0.929 0.464 0.183 0.609 RESID 63 (K): -0.320 -0.207 -1.103 0.606 -1.089 -0.060 RESID 64 (Q): 0.520 -0.629 -0.266 0.682 0.419 -0.511 RESID 65 (L): -4.643 -0.088 0.341 0.197 0.533 -0.114 RESID 66 (Y): -1.497 0.149 0.205 -0.002 -1.394 -0.306 RESID 67 (D): 1.161 -0.428 -0.090 0.717 -0.430 0.075 RESID 68 (Q): -1.663 -0.295 0.588 1.112 0.546 -0.224 RESID 69 (Q): -3.831 -0.136 -0.521 0.082 -0.660 -0.149 RESID 70 (E): -0.337 -0.098 -0.465 0.008 1.145 -0.408 RESID 71 (Q): 0.152 0.209 -2.390 1.781 -0.749 0.378 RESID 72 (H): -2.422 -0.352 1.464 1.117 1.350 -0.774 RESID 73 (M): -1.261 -0.030 0.343 -0.709 -2.871 0.246 RESID 74 (V): -2.944 -0.378 0.385 0.917 0.552 -0.229 RESID 75 (Y): 1.586 -0.339 -1.713 1.318 0.336 -0.713 RESID 76 (C): -2.973 0.002 -2.367 -0.791 3.691 -0.109 RESID 77 (G): 0.249 ----- -0.235 0.148 ----- 0.654 RESID 78 (G): 5.175 ----- -0.672 1.554 ----- 0.844 RESID 79 (D): -1.732 0.030 -1.158 -0.107 4.101 -0.001 RESID 80 (L): 2.088 -0.105 0.930 0.574 0.538 -0.201 RESID 81 (L): -1.721 -0.289 0.088 0.498 1.373 0.837 RESID 82 (G): -0.584 ----- 0.418 0.773 ----- -0.138 RESID 83 (E): -0.361 -0.094 -0.030 -0.127 0.097 -0.785 RESID 84 (L): -1.523 -0.069 -0.435 0.066 0.525 -0.443 RESID 85 (L): 1.236 -0.392 -0.017 0.176 1.718 -0.003 RESID 86 (G): 0.881 ----- -0.363 1.257 ----- 0.009 RESID 87 (R): -5.973 -0.056 -0.664 -0.758 1.579 0.115 RESID 88 (Q): -5.460 -0.392 0.972 0.434 0.775 0.032 RESID 89 (S): -0.363 0.522 0.063 0.260 0.882 0.169 RESID 90 (F): -1.285 -0.261 2.634 0.169 -0.105 0.922 RESID 91 (S): -0.710 0.223 ----- -1.173 -1.566 0.875 RESID 92 (V): 4.868 -0.065 ----- -0.925 -0.585 0.283 RESID 93 (K): -3.161 -0.464 1.195 0.905 -1.015 0.304 RESID 94 (D): -4.032 -0.045 ----- -0.031 0.092 -0.338 RESID 95 (P): ----- -0.092 ----- 0.378 1.009 ----- RESID 96 (S): 2.054 -0.132 ----- 1.066 -0.124 0.044 RESID 97 (P): ----- -0.002 ----- 0.845 0.238 ----- RESID 98 (L): -2.775 -0.193 ----- -0.380 0.543 -0.129 RESID 99 (Y): -0.457 0.095 0.772 -1.315 -0.839 -0.908 RESID 100 (D): -0.177 0.007 -0.545 0.590 0.188 0.370 RESID 101 (M): 0.548 -0.195 2.121 0.761 -0.971 -0.559 RESID 102 (L): 2.684 -0.413 -0.745 0.828 0.331 0.346 RESID 103 (R): -0.519 -0.151 1.554 0.827 -0.045 -0.065 RESID 104 (K): -2.026 -0.196 1.215 0.826 1.506 -0.204 RESID 105 (N): -3.944 -0.194 -3.058 0.544 1.149 -0.141 RESID 106 (L): 1.020 -0.060 -1.593 -0.555 0.815 -0.408 RESID 107 (V): 8.097 0.106 0.118 -0.132 0.849 0.204 RESID 108 (T): 2.841 0.089 0.144 -1.683 1.071 0.371 RESID 109 (L): -1.648 -0.383 1.100 1.062 -1.817 -0.057 RESID 110 (A): 0.448 -0.553 0.744 0.660 -1.024 0.026 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 83 Average Difference: 1.014 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 94 Average Difference: 0.057 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 72 Average Difference: -0.086 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 87 Average Difference: -0.330 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 80 Average Difference: -0.495 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 83 Average Difference: 0.033 +/- 0.461 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.188 -1.519 RESID 24 (I): HA 4.147 4.147 3.964 0.183 RESID 24 (I): C 175.650 175.650 176.439 -0.789 RESID 24 (I): CA 61.342 61.342 62.078 -0.736 RESID 24 (I): CB 38.977 38.977 35.984 2.993 RESID 24 (I): H 8.122 8.122 8.555 -0.432 RESID 25 (N): N 121.886 121.886 124.823 -2.937 RESID 25 (N): HA 4.702 4.702 4.822 -0.120 RESID 25 (N): C 174.775 174.775 173.933 0.842 RESID 25 (N): CA 53.730 53.730 52.935 0.795 RESID 25 (N): CB 39.301 39.301 40.147 -0.846 RESID 25 (N): H 8.436 8.436 8.701 -0.265 RESID 26 (Q): N 118.706 118.706 118.589 0.117 RESID 26 (Q): HA 4.582 4.582 4.595 -0.013 RESID 26 (Q): C 175.291 175.291 174.046 1.245 RESID 26 (Q): CA 55.640 55.640 55.174 0.466 RESID 26 (Q): CB 32.218 32.218 31.289 0.929 RESID 26 (Q): H 8.208 8.208 7.995 0.213 RESID 27 (V): N 113.658 113.658 121.183 -7.525 RESID 27 (V): HA 4.876 4.876 4.389 0.487 RESID 27 (V): C 173.900 173.900 173.635 0.265 RESID 27 (V): CA 59.116 59.116 62.005 -2.889 RESID 27 (V): CB 36.014 36.014 35.877 0.137 RESID 27 (V): H 9.401 9.401 8.251 1.150 RESID 28 (R): N 121.535 121.535 123.061 -1.526 RESID 28 (R): HA 5.457 5.457 4.836 0.621 RESID 28 (R): CA 52.571 52.571 53.376 -0.805 RESID 28 (R): CB 33.652 33.652 32.544 1.108 RESID 28 (R): H 8.904 8.904 8.412 0.492 RESID 29 (P): HA 5.009 5.009 4.711 0.298 RESID 29 (P): CA 61.940 61.940 61.447 0.492 RESID 29 (P): CB 32.254 32.254 33.196 -0.942 RESID 30 (K): N 121.258 121.258 119.691 1.567 RESID 30 (K): HA 4.201 4.201 4.493 -0.292 RESID 30 (K): C 177.557 177.557 177.463 0.094 RESID 30 (K): CA 57.385 57.385 54.681 2.704 RESID 30 (K): CB 33.850 33.850 34.525 -0.675 RESID 30 (K): H 8.477 8.477 7.945 0.532 RESID 31 (L): N 121.577 121.577 126.513 -4.936 RESID 31 (L): HA 4.062 4.062 4.145 -0.083 RESID 31 (L): CA 60.196 60.196 59.153 1.043 RESID 31 (L): CB 39.775 39.775 40.339 -0.564 RESID 31 (L): H 8.599 8.599 8.749 -0.150 RESID 32 (P): HA 4.137 4.137 4.233 -0.096 RESID 32 (P): CA 66.485 66.485 65.045 1.440 RESID 32 (P): CB 31.586 31.586 30.947 0.639 RESID 33 (L): N 113.299 113.299 117.681 -4.382 RESID 33 (L): HA 3.975 3.975 4.448 -0.473 RESID 33 (L): C 177.726 177.726 177.703 0.023 RESID 33 (L): CA 56.140 56.140 54.905 1.235 RESID 33 (L): CB 41.830 41.830 43.648 -1.818 RESID 33 (L): H 6.610 6.610 7.508 -0.898 RESID 34 (L): N 121.730 121.730 122.536 -0.806 RESID 34 (L): HA 3.396 3.396 3.879 -0.483 RESID 34 (L): C 177.467 177.467 178.413 -0.946 RESID 34 (L): CA 58.261 58.261 58.748 -0.487 RESID 34 (L): CB 41.836 41.836 41.253 0.583 RESID 34 (L): H 8.411 8.411 8.668 -0.257 RESID 35 (K): N 114.927 114.927 116.830 -1.903 RESID 35 (K): HA 3.804 3.804 3.993 -0.189 RESID 35 (K): C 180.207 180.207 179.275 0.932 RESID 35 (K): CA 60.140 60.140 58.069 2.071 RESID 35 (K): CB 32.569 32.569 31.479 1.090 RESID 35 (K): H 7.964 7.964 8.253 -0.289 RESID 36 (I): N 119.935 119.935 120.245 -0.310 RESID 36 (I): HA 3.303 3.303 3.598 -0.295 RESID 36 (I): C 176.418 176.418 177.766 -1.348 RESID 36 (I): CA 64.484 64.484 62.860 1.624 RESID 36 (I): CB 37.629 37.629 36.494 1.135 RESID 36 (I): H 6.739 6.739 7.443 -0.704 RESID 37 (L): N 116.682 116.682 120.850 -4.168 RESID 37 (L): HA 3.528 3.528 3.468 0.060 RESID 37 (L): C 180.263 180.263 179.135 1.128 RESID 37 (L): CA 58.225 58.225 58.302 -0.077 RESID 37 (L): CB 39.142 39.142 40.816 -1.674 RESID 37 (L): H 7.633 7.633 7.486 0.147 RESID 38 (H): N 117.463 117.463 117.599 -0.136 RESID 38 (H): HA 4.682 4.682 4.176 0.506 RESID 38 (H): C 179.936 179.936 177.903 2.033 RESID 38 (H): CA 57.291 57.291 58.994 -1.703 RESID 38 (H): CB 30.732 30.732 29.910 0.822 RESID 38 (H): H 8.932 8.932 8.558 0.374 RESID 39 (A): N 124.102 124.102 121.806 2.296 RESID 39 (A): HA 4.251 4.251 4.139 0.112 RESID 39 (A): C 178.764 178.764 178.694 0.070 RESID 39 (A): CA 55.123 55.123 54.204 0.919 RESID 39 (A): CB 18.111 18.111 18.546 -0.435 RESID 39 (A): H 7.951 7.951 8.110 -0.159 RESID 40 (A): N 118.164 118.164 118.530 -0.366 RESID 40 (A): HA 4.421 4.421 4.321 0.100 RESID 40 (A): C 176.261 176.261 177.996 -1.735 RESID 40 (A): CA 52.136 52.136 53.279 -1.143 RESID 40 (A): CB 21.112 21.112 19.497 1.615 RESID 40 (A): H 7.647 7.647 8.090 -0.443 RESID 41 (G): N 103.894 103.894 104.610 -0.716 RESID 41 (G): C 174.412 174.412 174.426 -0.014 RESID 41 (G): CA 44.854 44.854 44.459 0.395 RESID 41 (G): H 7.677 7.677 7.738 -0.061 RESID 42 (A): N 123.549 123.549 122.656 0.893 RESID 42 (A): HA 3.630 3.630 4.362 -0.732 RESID 42 (A): C 175.956 175.956 175.057 0.899 RESID 42 (A): CA 52.680 52.680 51.599 1.081 RESID 42 (A): CB 19.233 19.233 20.320 -1.087 RESID 42 (A): H 7.559 7.559 7.663 -0.104 RESID 43 (Q): N 117.516 117.516 117.184 0.332 RESID 43 (Q): HA 4.378 4.378 3.559 0.819 RESID 43 (Q): C 175.528 175.528 174.852 0.676 RESID 43 (Q): CA 54.619 54.619 55.426 -0.807 RESID 43 (Q): CB 32.196 32.196 31.176 1.020 RESID 43 (Q): H 8.531 8.531 8.343 0.188 RESID 44 (G): N 108.084 108.084 112.743 -4.659 RESID 44 (G): C 174.073 174.073 174.558 -0.485 RESID 44 (G): CA 44.623 44.623 44.783 -0.160 RESID 44 (G): H 8.535 8.535 8.330 0.205 RESID 45 (E): N 114.485 114.485 123.719 -9.234 RESID 45 (E): HA 4.610 4.610 3.837 0.773 RESID 45 (E): C 174.007 174.007 174.875 -0.868 RESID 45 (E): CA 56.850 56.850 56.054 0.796 RESID 45 (E): CB 33.035 33.035 28.513 4.522 RESID 45 (E): H 8.293 8.293 8.806 -0.513 RESID 46 (M): N 115.370 115.370 120.625 -5.255 RESID 46 (M): HA 5.047 5.047 4.500 0.547 RESID 46 (M): C 174.637 174.637 173.583 1.054 RESID 46 (M): CA 54.239 54.239 54.803 -0.564 RESID 46 (M): CB 35.727 35.727 33.660 2.067 RESID 46 (M): H 6.871 6.871 6.985 -0.114 RESID 47 (F): N 118.922 118.922 122.458 -3.536 RESID 47 (F): HA 5.104 5.104 4.945 0.159 RESID 47 (F): C 175.742 175.742 174.667 1.075 RESID 47 (F): CA 57.365 57.365 54.464 2.901 RESID 47 (F): CB 46.882 46.882 41.433 5.449 RESID 47 (F): H 8.611 8.611 7.620 0.991 RESID 48 (T): N 110.603 110.603 113.160 -2.557 RESID 48 (T): HA 4.982 4.982 4.491 0.491 RESID 48 (T): C 176.666 176.666 175.992 0.674 RESID 48 (T): CA 61.021 61.021 60.490 0.531 RESID 48 (T): CB 71.136 71.136 70.675 0.461 RESID 48 (T): H 9.113 9.113 8.103 1.010 RESID 49 (V): N 121.595 121.595 122.536 -0.941 RESID 49 (V): HA 3.393 3.393 3.703 -0.310 RESID 49 (V): C 177.726 177.726 177.265 0.461 RESID 49 (V): CA 68.209 68.209 66.111 2.098 RESID 49 (V): CB 31.361 31.361 31.826 -0.466 RESID 49 (V): H 9.074 9.074 8.889 0.185 RESID 50 (K): N 118.504 118.504 116.940 1.564 RESID 50 (K): HA 3.959 3.959 4.016 -0.057 RESID 50 (K): C 180.060 180.060 178.662 1.398 RESID 50 (K): CA 59.920 59.920 59.395 0.525 RESID 50 (K): CB 32.807 32.807 31.485 1.322 RESID 50 (K): H 8.131 8.131 8.352 -0.221 RESID 51 (E): N 119.547 119.547 119.981 -0.434 RESID 51 (E): HA 4.038 4.038 4.212 -0.174 RESID 51 (E): C 178.583 178.583 178.874 -0.291 RESID 51 (E): CA 59.856 59.856 58.345 1.511 RESID 51 (E): CB 31.402 31.402 29.931 1.471 RESID 51 (E): H 7.882 7.882 7.907 -0.025 RESID 52 (V): N 119.078 119.078 121.445 -2.367 RESID 52 (V): HA 3.254 3.254 3.598 -0.344 RESID 52 (V): C 177.546 177.546 178.531 -0.985 RESID 52 (V): CA 67.861 67.861 66.882 0.979 RESID 52 (V): CB 31.231 31.231 31.747 -0.516 RESID 52 (V): H 8.258 8.258 8.767 -0.509 RESID 53 (M): N 114.606 114.606 115.938 -1.332 RESID 53 (M): HA 4.231 4.231 4.200 0.031 RESID 53 (M): C 178.640 178.640 178.436 0.204 RESID 53 (M): CA 57.902 57.902 56.533 1.369 RESID 53 (M): CB 32.640 32.640 30.650 1.990 RESID 53 (M): H 8.201 8.201 8.454 -0.253 RESID 54 (H): N 118.707 118.707 121.189 -2.482 RESID 54 (H): HA 4.146 4.146 4.104 0.042 RESID 54 (H): C 178.531 178.531 177.401 1.130 RESID 54 (H): CA 60.012 60.012 60.828 -0.816 RESID 54 (H): CB 30.160 30.160 29.679 0.481 RESID 54 (H): H 8.122 8.122 7.696 0.426 RESID 55 (Y): N 116.875 116.875 117.836 -0.961 RESID 55 (Y): HA 3.868 3.868 4.069 -0.201 RESID 55 (Y): CA 63.737 63.737 61.783 1.954 RESID 55 (Y): CB 39.034 39.034 37.743 1.291 RESID 55 (Y): H 8.480 8.480 8.446 0.034 RESID 56 (L): N 120.976 120.976 120.241 0.735 RESID 56 (L): HA 3.831 3.831 3.993 -0.162 RESID 56 (L): CA 58.363 58.363 58.152 0.211 RESID 56 (L): CB 42.392 42.392 41.504 0.888 RESID 56 (L): H 8.452 8.452 8.321 0.131 RESID 57 (G): N 105.050 105.050 106.560 -1.510 RESID 57 (G): CA 47.146 47.146 47.474 -0.328 RESID 57 (G): H 7.710 7.710 8.669 -0.959 RESID 58 (Q): N 119.017 119.017 121.932 -2.915 RESID 58 (Q): HA 3.827 3.827 3.935 -0.108 RESID 58 (Q): CA 58.678 58.678 58.254 0.424 RESID 58 (Q): CB 28.875 28.875 27.561 1.313 RESID 58 (Q): H 7.649 7.649 8.261 -0.612 RESID 59 (Y): N 120.995 120.995 121.835 -0.840 RESID 59 (Y): HA 3.804 3.804 4.156 -0.352 RESID 59 (Y): C 176.215 176.215 177.296 -1.081 RESID 59 (Y): CA 62.565 62.565 62.063 0.502 RESID 59 (Y): CB 38.603 38.603 38.650 -0.047 RESID 59 (Y): H 8.500 8.500 8.089 0.411 RESID 60 (I): N 116.781 116.781 120.149 -3.368 RESID 60 (I): HA 3.275 3.275 3.626 -0.351 RESID 60 (I): C 177.952 177.952 178.247 -0.295 RESID 60 (I): CA 65.670 65.670 65.879 -0.209 RESID 60 (I): CB 38.558 38.558 37.883 0.675 RESID 60 (I): H 7.612 7.612 8.517 -0.905 RESID 61 (M): N 115.626 115.626 118.303 -2.677 RESID 61 (M): HA 4.529 4.529 4.193 0.336 RESID 61 (M): C 180.579 180.579 178.491 2.088 RESID 61 (M): CA 57.662 57.662 58.398 -0.736 RESID 61 (M): CB 31.449 31.449 31.988 -0.540 RESID 61 (M): H 7.717 7.717 8.037 -0.320 RESID 62 (V): N 120.907 120.907 118.804 2.103 RESID 62 (V): HA 3.829 3.829 3.762 0.067 RESID 62 (V): C 178.786 178.786 177.918 0.868 RESID 62 (V): CA 66.001 66.001 65.545 0.456 RESID 62 (V): CB 31.983 31.983 31.667 0.316 RESID 62 (V): H 9.021 9.021 8.143 0.878 RESID 63 (K): N 116.704 116.704 118.057 -1.353 RESID 63 (K): HA 4.057 4.057 4.153 -0.096 RESID 63 (K): C 174.784 174.784 176.024 -1.240 RESID 63 (K): CA 56.083 56.083 55.586 0.497 RESID 63 (K): CB 31.332 31.332 32.434 -1.102 RESID 63 (K): H 7.824 7.824 8.026 -0.202 RESID 64 (Q): N 115.371 115.371 113.632 1.739 RESID 64 (Q): HA 3.621 3.621 4.160 -0.539 RESID 64 (Q): C 175.550 175.550 175.626 -0.076 RESID 64 (Q): CA 56.979 56.979 56.354 0.625 RESID 64 (Q): CB 26.248 26.248 25.953 0.295 RESID 64 (Q): H 7.653 7.653 8.139 -0.486 RESID 65 (L): N 115.332 115.332 120.644 -5.312 RESID 65 (L): HA 4.435 4.435 4.505 -0.070 RESID 65 (L): C 175.979 175.979 175.542 0.437 RESID 65 (L): CA 54.601 54.601 53.943 0.658 RESID 65 (L): CB 41.936 41.936 40.683 1.253 RESID 65 (L): H 8.059 8.059 8.243 -0.184 RESID 66 (Y): N 113.240 113.240 114.826 -1.586 RESID 66 (Y): HA 5.260 5.260 5.097 0.163 RESID 66 (Y): C 174.107 174.107 173.825 0.282 RESID 66 (Y): CA 54.674 54.674 54.987 -0.313 RESID 66 (Y): CB 39.759 39.759 40.857 -1.098 RESID 66 (Y): H 6.845 6.845 7.233 -0.388 RESID 67 (D): N 122.255 122.255 121.098 1.157 RESID 67 (D): HA 4.435 4.435 4.847 -0.412 RESID 67 (D): C 176.779 176.779 176.943 -0.164 RESID 67 (D): CA 53.786 53.786 53.081 0.704 RESID 67 (D): CB 43.359 43.359 43.864 -0.505 RESID 67 (D): H 8.341 8.341 8.187 0.154 RESID 68 (Q): N 123.090 123.090 123.685 -0.595 RESID 68 (Q): HA 3.881 3.881 4.185 -0.304 RESID 68 (Q): C 177.122 177.122 176.478 0.644 RESID 68 (Q): CA 58.889 58.889 57.931 0.959 RESID 68 (Q): CB 29.065 29.065 28.698 0.367 RESID 68 (Q): H 8.552 8.552 8.703 -0.151 RESID 69 (Q): N 115.295 115.295 119.114 -3.819 RESID 69 (Q): HA 4.339 4.339 4.461 -0.122 RESID 69 (Q): C 176.272 176.272 176.734 -0.462 RESID 69 (Q): CA 56.935 56.935 56.770 0.165 RESID 69 (Q): CB 29.916 29.916 30.625 -0.709 RESID 69 (Q): H 8.347 8.347 8.497 -0.150 RESID 70 (E): N 122.341 122.341 122.786 -0.445 RESID 70 (E): HA 4.491 4.491 4.513 -0.022 RESID 70 (E): C 175.832 175.832 176.232 -0.400 RESID 70 (E): CA 55.086 55.086 55.029 0.057 RESID 70 (E): CB 29.538 29.538 28.384 1.154 RESID 70 (E): H 8.237 8.237 8.644 -0.407 RESID 71 (Q): N 119.185 119.185 119.222 -0.037 RESID 71 (Q): HA 4.501 4.501 4.321 0.180 RESID 71 (Q): C 173.848 173.848 176.261 -2.413 RESID 71 (Q): CA 59.800 59.800 58.033 1.767 RESID 71 (Q): CB 28.182 28.182 28.950 -0.768 RESID 71 (Q): H 8.206 8.206 7.795 0.411 RESID 72 (H): N 109.549 109.549 111.647 -2.098 RESID 72 (H): HA 4.180 4.180 4.454 -0.274 RESID 72 (H): C 175.790 175.790 174.252 1.538 RESID 72 (H): CA 56.281 56.281 55.782 0.499 RESID 72 (H): CB 31.075 31.075 29.828 1.247 RESID 72 (H): H 7.383 7.383 8.050 -0.667 RESID 73 (M): N 119.174 119.174 120.741 -1.567 RESID 73 (M): HA 4.570 4.570 4.710 -0.140 RESID 73 (M): C 174.242 174.242 173.940 0.302 RESID 73 (M): CA 53.027 53.027 53.726 -0.699 RESID 73 (M): CB 31.709 31.709 34.270 -2.561 RESID 73 (M): H 7.655 7.655 7.462 0.193 RESID 74 (V): N 122.522 122.522 126.128 -3.606 RESID 74 (V): HA 3.923 3.923 4.237 -0.314 RESID 74 (V): C 174.851 174.851 174.514 0.337 RESID 74 (V): CA 61.394 61.394 60.715 0.679 RESID 74 (V): CB 32.787 32.787 32.172 0.615 RESID 74 (V): H 8.443 8.443 8.674 -0.231 RESID 75 (Y): N 125.773 125.773 124.434 1.339 RESID 75 (Y): HA 4.752 4.752 5.054 -0.302 RESID 75 (Y): C 174.923 174.923 176.773 -1.850 RESID 75 (Y): CA 57.812 57.812 56.445 1.367 RESID 75 (Y): CB 38.633 38.633 37.920 0.713 RESID 75 (Y): H 8.256 8.256 8.917 -0.661 RESID 76 (C): N 116.702 116.702 123.205 -6.503 RESID 76 (C): HA 4.747 4.747 4.428 0.319 RESID 76 (C): C 174.231 174.231 176.637 -2.406 RESID 76 (C): CA 56.103 56.103 59.683 -3.580 RESID 76 (C): CB 29.589 29.589 25.698 3.891 RESID 76 (C): H 8.266 8.266 8.570 -0.304 RESID 77 (G): N 111.675 111.675 111.209 0.466 RESID 77 (G): C 174.662 174.662 174.820 -0.158 RESID 77 (G): CA 47.149 47.149 47.152 -0.003 RESID 77 (G): H 8.483 8.483 7.926 0.557 RESID 78 (G): N 113.022 113.022 107.441 5.581 RESID 78 (G): C 172.811 172.811 173.228 -0.417 RESID 78 (G): CA 45.752 45.752 44.539 1.213 RESID 78 (G): H 8.892 8.892 8.172 0.720 RESID 79 (D): N 119.457 119.457 121.053 -1.596 RESID 79 (D): HA 4.892 4.892 4.850 0.042 RESID 79 (D): C 176.302 176.302 177.302 -1.000 RESID 79 (D): CA 53.047 53.047 53.492 -0.445 RESID 79 (D): CB 47.271 47.271 43.411 3.860 RESID 79 (D): H 7.795 7.795 7.769 0.026 RESID 80 (L): N 128.421 128.421 126.855 1.566 RESID 80 (L): HA 4.064 4.064 4.093 -0.029 RESID 80 (L): C 179.059 179.059 177.923 1.136 RESID 80 (L): CA 58.523 58.523 57.961 0.562 RESID 80 (L): CB 42.647 42.647 42.246 0.401 RESID 80 (L): H 8.549 8.549 8.764 -0.215 RESID 81 (L): N 118.678 118.678 119.843 -1.165 RESID 81 (L): HA 3.867 3.867 4.081 -0.214 RESID 81 (L): C 178.542 178.542 178.719 -0.177 RESID 81 (L): CA 58.526 58.526 58.186 0.340 RESID 81 (L): CB 42.649 42.649 41.246 1.403 RESID 81 (L): H 9.974 9.974 9.112 0.862 RESID 82 (G): N 105.642 105.642 105.828 -0.186 RESID 82 (G): C 176.907 176.907 176.571 0.336 RESID 82 (G): CA 47.993 47.993 47.223 0.770 RESID 82 (G): H 7.543 7.543 7.807 -0.264 RESID 83 (E): N 121.762 121.762 122.656 -0.894 RESID 83 (E): HA 3.982 3.982 4.079 -0.097 RESID 83 (E): C 179.215 179.215 179.308 -0.093 RESID 83 (E): CA 59.161 59.161 59.390 -0.229 RESID 83 (E): CB 29.471 29.471 29.543 -0.072 RESID 83 (E): H 7.537 7.537 8.301 -0.764 RESID 84 (L): N 118.478 118.478 118.057 0.421 RESID 84 (L): HA 4.024 4.024 4.142 -0.118 RESID 84 (L): C 178.842 178.842 178.566 0.276 RESID 84 (L): CA 57.475 57.475 56.754 0.721 RESID 84 (L): CB 42.392 42.392 41.998 0.394 RESID 84 (L): H 7.717 7.717 8.133 -0.416 RESID 85 (L): N 115.268 115.268 114.178 1.090 RESID 85 (L): HA 3.777 3.777 4.185 -0.408 RESID 85 (L): C 177.773 177.773 177.853 -0.080 RESID 85 (L): CA 56.375 56.375 56.150 0.225 RESID 85 (L): CB 43.893 43.893 42.811 1.082 RESID 85 (L): H 8.091 8.091 7.934 0.157 RESID 86 (G): N 107.339 107.339 106.764 0.575 RESID 86 (G): C 174.143 174.143 174.205 -0.062 RESID 86 (G): CA 46.315 46.315 44.927 1.388 RESID 86 (G): H 7.993 7.993 8.005 -0.012 RESID 87 (R): N 113.292 113.292 119.953 -6.661 RESID 87 (R): HA 4.654 4.654 4.628 0.026 RESID 87 (R): C 174.720 174.720 175.480 -0.760 RESID 87 (R): CA 54.160 54.160 55.124 -0.964 RESID 87 (R): CB 34.456 34.456 32.425 2.031 RESID 87 (R): H 7.407 7.407 7.526 -0.119 RESID 88 (Q): N 116.042 116.042 122.426 -6.384 RESID 88 (Q): HA 4.046 4.046 4.371 -0.325 RESID 88 (Q): C 175.946 175.946 174.772 1.174 RESID 88 (Q): CA 57.175 57.175 57.262 -0.087 RESID 88 (Q): CB 29.790 29.790 29.354 0.436 RESID 88 (Q): H 8.660 8.660 8.712 -0.052 RESID 89 (S): N 110.533 110.533 110.458 0.075 RESID 89 (S): HA 5.431 5.431 4.880 0.551 RESID 89 (S): C 173.062 173.062 173.008 0.054 RESID 89 (S): CA 57.019 57.019 56.513 0.506 RESID 89 (S): CB 66.577 66.577 65.822 0.755 RESID 89 (S): H 7.620 7.620 7.455 0.165 RESID 90 (F): N 115.219 115.219 117.086 -1.867 RESID 90 (F): HA 4.695 4.695 4.904 -0.209 RESID 90 (F): C 175.233 175.233 172.424 2.809 RESID 90 (F): CA 57.095 57.095 56.899 0.196 RESID 90 (F): CB 40.346 40.346 40.452 -0.106 RESID 90 (F): H 8.557 8.557 7.636 0.921 RESID 91 (S): N 113.681 113.681 114.347 -0.666 RESID 91 (S): HA 5.391 5.391 5.253 0.138 RESID 91 (S): CA 54.564 54.564 54.868 -0.304 RESID 91 (S): CB 65.366 65.366 66.144 -0.778 RESID 91 (S): H 9.006 9.006 8.217 0.789 RESID 92 (V): N 121.388 121.388 124.496 -3.108 RESID 92 (V): HA 3.943 3.943 3.828 0.115 RESID 92 (V): CA 64.195 64.195 65.283 -1.088 RESID 92 (V): CB 31.231 31.231 31.759 -0.527 RESID 92 (V): H 8.983 8.983 8.907 0.076 RESID 93 (K): N 116.161 116.161 118.430 -2.269 RESID 93 (K): HA 3.983 3.983 4.304 -0.321 RESID 93 (K): C 177.088 177.088 176.320 0.768 RESID 93 (K): CA 57.181 57.181 57.601 -0.420 RESID 93 (K): CB 32.124 32.124 32.822 -0.698 RESID 93 (K): H 8.078 8.078 7.617 0.461 RESID 94 (D): N 115.406 115.406 118.320 -2.914 RESID 94 (D): HA 4.949 4.949 5.028 -0.079 RESID 94 (D): CA 51.557 51.557 51.350 0.207 RESID 94 (D): CB 41.445 41.445 41.268 0.177 RESID 94 (D): H 7.385 7.385 7.449 -0.064 RESID 95 (P): HA 4.437 4.437 4.753 -0.316 RESID 95 (P): CA 63.889 63.889 63.355 0.534 RESID 95 (P): CB 32.760 32.760 31.444 1.316 RESID 96 (S): N 118.819 118.819 117.392 1.427 RESID 96 (S): HA 4.220 4.220 4.354 -0.134 RESID 96 (S): CA 64.406 64.406 63.668 0.738 RESID 96 (S): CB 61.862 61.862 61.208 0.654 RESID 96 (S): H 8.104 8.104 7.923 0.181 RESID 97 (P): HA 4.349 4.349 4.388 -0.039 RESID 97 (P): CA 65.911 65.911 65.355 0.556 RESID 97 (P): CB 31.495 31.495 31.436 0.059 RESID 98 (L): N 118.063 118.063 120.597 -2.534 RESID 98 (L): HA 3.603 3.603 3.746 -0.143 RESID 98 (L): CA 57.101 57.101 57.507 -0.406 RESID 98 (L): CB 41.396 41.396 41.338 0.058 RESID 98 (L): H 7.087 7.087 6.998 0.089 RESID 99 (Y): N 118.063 118.063 118.197 -0.134 RESID 99 (Y): HA 4.144 4.144 4.016 0.128 RESID 99 (Y): C 178.914 178.914 177.957 0.957 RESID 99 (Y): CA 61.268 61.268 62.520 -1.252 RESID 99 (Y): CB 36.968 36.968 37.879 -0.911 RESID 99 (Y): H 7.594 7.594 8.435 -0.841 RESID 100 (D): N 119.682 119.682 119.874 -0.192 RESID 100 (D): HA 4.326 4.326 4.321 0.005 RESID 100 (D): C 177.737 177.737 178.276 -0.539 RESID 100 (D): CA 57.875 57.875 57.308 0.567 RESID 100 (D): CB 41.088 41.088 40.891 0.197 RESID 100 (D): H 8.315 8.315 7.960 0.355 RESID 101 (M): N 118.784 118.784 118.270 0.514 RESID 101 (M): HA 3.969 3.969 4.147 -0.178 RESID 101 (M): C 180.080 180.080 177.986 2.094 RESID 101 (M): CA 59.420 59.420 58.485 0.935 RESID 101 (M): CB 31.642 31.642 32.200 -0.558 RESID 101 (M): H 7.245 7.245 7.800 -0.555 RESID 102 (L): N 121.572 121.572 120.592 0.980 RESID 102 (L): HA 3.701 3.701 3.849 -0.148 RESID 102 (L): C 178.566 178.566 179.379 -0.813 RESID 102 (L): CA 58.743 58.743 57.631 1.112 RESID 102 (L): CB 41.446 41.446 41.425 0.021 RESID 102 (L): H 8.471 8.471 8.157 0.314 RESID 103 (R): N 117.180 117.180 115.918 1.262 RESID 103 (R): HA 3.970 3.970 4.280 -0.310 RESID 103 (R): C 178.818 178.818 177.657 1.161 RESID 103 (R): CA 59.503 59.503 58.333 1.170 RESID 103 (R): CB 30.216 30.216 30.276 -0.060 RESID 103 (R): H 7.933 7.933 8.076 -0.143 RESID 104 (K): N 114.206 114.206 117.026 -2.820 RESID 104 (K): HA 4.216 4.216 4.332 -0.116 RESID 104 (K): C 177.556 177.556 176.663 0.893 RESID 104 (K): CA 57.753 57.753 57.163 0.590 RESID 104 (K): CB 34.100 34.100 32.544 1.556 RESID 104 (K): H 7.171 7.171 7.394 -0.223 RESID 105 (N): N 114.097 114.097 118.323 -4.226 RESID 105 (N): HA 4.731 4.731 4.959 -0.228 RESID 105 (N): C 172.822 172.822 175.861 -3.039 RESID 105 (N): CA 54.843 54.843 54.486 0.357 RESID 105 (N): CB 42.341 42.341 40.677 1.664 RESID 105 (N): H 7.661 7.661 7.796 -0.135 RESID 106 (L): N 118.656 118.656 117.265 1.391 RESID 106 (L): HA 4.671 4.671 4.773 -0.102 RESID 106 (L): C 175.658 175.658 178.355 -2.697 RESID 106 (L): CA 54.158 54.158 54.933 -0.775 RESID 106 (L): CB 43.610 43.610 42.764 0.846 RESID 106 (L): H 7.440 7.440 8.162 -0.722 RESID 107 (V): N 122.765 122.765 116.821 5.944 RESID 107 (V): HA 4.214 4.214 4.190 0.024 RESID 107 (V): C 176.054 176.054 175.484 0.570 RESID 107 (V): CA 62.143 62.143 62.144 -0.001 RESID 107 (V): CB 33.556 33.556 29.821 3.735 RESID 107 (V): H 8.158 8.158 8.125 0.033 RESID 108 (T): N 120.921 120.921 114.983 5.938 RESID 108 (T): HA 4.332 4.332 4.049 0.283 RESID 108 (T): C 174.216 174.216 173.632 0.584 RESID 108 (T): CA 62.726 62.726 63.438 -0.712 RESID 108 (T): CB 69.777 69.777 68.572 1.205 RESID 108 (T): H 8.524 8.524 8.089 0.435 RESID 109 (L): N 125.518 125.518 122.110 3.408 RESID 109 (L): HA 4.355 4.355 4.491 -0.136 RESID 109 (L): C 176.523 176.523 176.445 0.078 RESID 109 (L): CA 55.047 55.047 54.645 0.402 RESID 109 (L): CB 42.590 42.590 42.622 -0.032 RESID 109 (L): H 8.312 8.312 8.069 0.243 RESID 110 (A): N 125.099 125.099 125.169 -0.070 RESID 110 (A): HA 4.366 4.366 4.745 -0.379 RESID 110 (A): C 176.847 176.847 175.744 1.103 RESID 110 (A): CA 52.628 52.628 51.931 0.697 RESID 110 (A): CB 19.706 19.706 20.923 -1.217 RESID 110 (A): H 8.257 8.257 8.280 -0.023 N HA C CA CB H RESID 25 (N): -2.937 -0.120 0.842 0.795 -0.846 -0.265 RESID 26 (Q): 0.117 -0.013 1.245 0.466 0.929 0.213 RESID 27 (V): -7.525 0.487 0.265 -2.889 0.137 1.150 RESID 28 (R): -1.526 0.621 ----- -0.805 1.108 0.492 RESID 29 (P): ----- 0.298 ----- 0.492 -0.942 ----- RESID 30 (K): 1.567 -0.292 0.094 2.704 -0.675 0.532 RESID 31 (L): -4.936 -0.083 ----- 1.043 -0.564 -0.150 RESID 32 (P): ----- -0.096 ----- 1.440 0.639 ----- RESID 33 (L): -4.382 -0.473 0.023 1.235 -1.818 -0.898 RESID 34 (L): -0.806 -0.483 -0.946 -0.487 0.583 -0.257 RESID 35 (K): -1.903 -0.189 0.932 2.071 1.090 -0.289 RESID 36 (I): -0.310 -0.295 -1.348 1.624 1.135 -0.704 RESID 37 (L): -4.168 0.060 1.128 -0.077 -1.674 0.147 RESID 38 (H): -0.136 0.506 2.033 -1.703 0.822 0.374 RESID 39 (A): 2.296 0.112 0.070 0.919 -0.435 -0.159 RESID 40 (A): -0.366 0.100 -1.735 -1.143 1.615 -0.443 RESID 41 (G): -0.716 ----- -0.014 0.395 ----- -0.061 RESID 42 (A): 0.893 -0.732 0.899 1.081 -1.087 -0.104 RESID 43 (Q): 0.332 0.819 0.676 -0.807 1.020 0.188 RESID 44 (G): -4.659 ----- -0.485 -0.160 ----- 0.205 RESID 45 (E): -9.234 0.773 -0.868 0.796 4.522 -0.513 RESID 46 (M): -5.255 0.547 1.054 -0.564 2.067 -0.114 RESID 47 (F): -3.536 0.159 1.075 2.901 5.449 0.991 RESID 48 (T): -2.557 0.491 0.674 0.531 0.461 1.010 RESID 49 (V): -0.941 -0.310 0.461 2.098 -0.466 0.185 RESID 50 (K): 1.564 -0.057 1.398 0.525 1.322 -0.221 RESID 51 (E): -0.434 -0.174 -0.291 1.511 1.471 -0.025 RESID 52 (V): -2.367 -0.344 -0.985 0.979 -0.516 -0.509 RESID 53 (M): -1.332 0.031 0.204 1.369 1.990 -0.253 RESID 54 (H): -2.482 0.042 1.130 -0.816 0.481 0.426 RESID 55 (Y): -0.961 -0.201 ----- 1.954 1.291 0.034 RESID 56 (L): 0.735 -0.162 ----- 0.211 0.888 0.131 RESID 57 (G): -1.510 ----- ----- -0.328 ----- -0.959 RESID 58 (Q): -2.915 -0.108 ----- 0.424 1.313 -0.612 RESID 59 (Y): -0.840 -0.352 -1.081 0.502 -0.047 0.411 RESID 60 (I): -3.368 -0.351 -0.295 -0.209 0.675 -0.905 RESID 61 (M): -2.677 0.336 2.088 -0.736 -0.540 -0.320 RESID 62 (V): 2.103 0.067 0.868 0.456 0.316 0.878 RESID 63 (K): -1.353 -0.096 -1.240 0.497 -1.102 -0.202 RESID 64 (Q): 1.739 -0.539 -0.076 0.625 0.295 -0.486 RESID 65 (L): -5.312 -0.070 0.437 0.658 1.253 -0.184 RESID 66 (Y): -1.586 0.163 0.282 -0.313 -1.098 -0.388 RESID 67 (D): 1.157 -0.412 -0.164 0.704 -0.505 0.154 RESID 68 (Q): -0.595 -0.304 0.644 0.959 0.367 -0.151 RESID 69 (Q): -3.819 -0.122 -0.462 0.165 -0.709 -0.150 RESID 70 (E): -0.445 -0.022 -0.400 0.057 1.154 -0.407 RESID 71 (Q): -0.037 0.180 -2.413 1.767 -0.768 0.411 RESID 72 (H): -2.098 -0.274 1.538 0.499 1.247 -0.667 RESID 73 (M): -1.567 -0.140 0.302 -0.699 -2.561 0.193 RESID 74 (V): -3.606 -0.314 0.337 0.679 0.615 -0.231 RESID 75 (Y): 1.339 -0.302 -1.850 1.367 0.713 -0.661 RESID 76 (C): -6.503 0.319 -2.406 -3.580 3.891 -0.304 RESID 77 (G): 0.466 ----- -0.158 -0.003 ----- 0.557 RESID 78 (G): 5.581 ----- -0.417 1.213 ----- 0.720 RESID 79 (D): -1.596 0.042 -1.000 -0.445 3.860 0.026 RESID 80 (L): 1.566 -0.029 1.136 0.562 0.401 -0.215 RESID 81 (L): -1.165 -0.214 -0.177 0.340 1.403 0.862 RESID 82 (G): -0.186 ----- 0.336 0.770 ----- -0.264 RESID 83 (E): -0.894 -0.097 -0.093 -0.229 -0.072 -0.764 RESID 84 (L): 0.421 -0.118 0.276 0.721 0.394 -0.416 RESID 85 (L): 1.090 -0.408 -0.080 0.225 1.082 0.157 RESID 86 (G): 0.575 ----- -0.062 1.388 ----- -0.012 RESID 87 (R): -6.661 0.026 -0.760 -0.964 2.031 -0.119 RESID 88 (Q): -6.384 -0.325 1.174 -0.087 0.436 -0.052 RESID 89 (S): 0.075 0.551 0.054 0.506 0.755 0.165 RESID 90 (F): -1.867 -0.209 2.809 0.196 -0.106 0.921 RESID 91 (S): -0.666 0.138 ----- -0.304 -0.778 0.789 RESID 92 (V): -3.108 0.115 ----- -1.088 -0.527 0.076 RESID 93 (K): -2.269 -0.321 0.768 -0.420 -0.698 0.461 RESID 94 (D): -2.914 -0.079 ----- 0.207 0.177 -0.064 RESID 95 (P): ----- -0.316 ----- 0.534 1.316 ----- RESID 96 (S): 1.427 -0.134 ----- 0.738 0.654 0.181 RESID 97 (P): ----- -0.039 ----- 0.556 0.059 ----- RESID 98 (L): -2.534 -0.143 ----- -0.406 0.058 0.089 RESID 99 (Y): -0.134 0.128 0.957 -1.252 -0.911 -0.841 RESID 100 (D): -0.192 0.005 -0.539 0.567 0.197 0.355 RESID 101 (M): 0.514 -0.178 2.094 0.935 -0.558 -0.555 RESID 102 (L): 0.980 -0.148 -0.813 1.112 0.021 0.314 RESID 103 (R): 1.262 -0.310 1.161 1.170 -0.060 -0.143 RESID 104 (K): -2.820 -0.116 0.893 0.590 1.556 -0.223 RESID 105 (N): -4.226 -0.228 -3.039 0.357 1.664 -0.135 RESID 106 (L): 1.391 -0.102 -2.697 -0.775 0.846 -0.722 RESID 107 (V): 5.944 0.024 0.570 -0.001 3.735 0.033 RESID 108 (T): 5.938 0.283 0.584 -0.712 1.205 0.435 RESID 109 (L): 3.408 -0.136 0.078 0.402 -0.032 0.243 RESID 110 (A): -0.070 -0.379 1.103 0.697 -1.217 -0.023 DATA CS_STAT_INFO N RMS: 2.988 ppm Count: 83 Average Difference: 1.162 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 94 Average Difference: 0.046 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 72 Average Difference: -0.097 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 87 Average Difference: -0.317 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 80 Average Difference: -0.555 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 83 Average Difference: 0.025 +/- 0.473 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.260 -1.591 RESID 24 (I): HA 4.147 4.147 3.988 0.159 RESID 24 (I): C 175.650 175.650 176.183 -0.533 RESID 24 (I): CA 61.342 61.342 62.178 -0.837 RESID 24 (I): CB 38.977 38.977 37.678 1.299 RESID 24 (I): H 8.122 8.122 8.452 -0.330 RESID 25 (N): N 121.886 121.886 124.639 -2.753 RESID 25 (N): HA 4.702 4.702 4.637 0.065 RESID 25 (N): C 174.775 174.775 174.545 0.230 RESID 25 (N): CA 53.730 53.730 53.682 0.048 RESID 25 (N): CB 39.301 39.301 39.306 -0.005 RESID 25 (N): H 8.436 8.436 8.985 -0.549 RESID 26 (Q): N 118.706 118.706 118.415 0.291 RESID 26 (Q): HA 4.582 4.582 4.540 0.042 RESID 26 (Q): C 175.291 175.291 173.952 1.339 RESID 26 (Q): CA 55.640 55.640 55.301 0.339 RESID 26 (Q): CB 32.218 32.218 31.659 0.559 RESID 26 (Q): H 8.208 8.208 7.754 0.454 RESID 27 (V): N 113.658 113.658 120.580 -6.922 RESID 27 (V): HA 4.876 4.876 4.299 0.577 RESID 27 (V): C 173.900 173.900 173.903 -0.003 RESID 27 (V): CA 59.116 59.116 61.418 -2.302 RESID 27 (V): CB 36.014 36.014 35.858 0.156 RESID 27 (V): H 9.401 9.401 8.351 1.050 RESID 28 (R): N 121.535 121.535 122.047 -0.512 RESID 28 (R): HA 5.457 5.457 4.826 0.631 RESID 28 (R): CA 52.571 52.571 52.972 -0.401 RESID 28 (R): CB 33.652 33.652 31.126 2.526 RESID 28 (R): H 8.904 8.904 8.361 0.543 RESID 29 (P): HA 5.009 5.009 4.725 0.284 RESID 29 (P): CA 61.940 61.940 61.822 0.118 RESID 29 (P): CB 32.254 32.254 33.642 -1.388 RESID 30 (K): N 121.258 121.258 119.615 1.643 RESID 30 (K): HA 4.201 4.201 4.452 -0.251 RESID 30 (K): C 177.557 177.557 177.479 0.078 RESID 30 (K): CA 57.385 57.385 54.684 2.701 RESID 30 (K): CB 33.850 33.850 34.983 -1.133 RESID 30 (K): H 8.477 8.477 8.138 0.339 RESID 31 (L): N 121.577 121.577 126.810 -5.233 RESID 31 (L): HA 4.062 4.062 4.202 -0.140 RESID 31 (L): CA 60.196 60.196 59.568 0.628 RESID 31 (L): CB 39.775 39.775 39.387 0.388 RESID 31 (L): H 8.599 8.599 8.978 -0.379 RESID 32 (P): HA 4.137 4.137 4.238 -0.101 RESID 32 (P): CA 66.485 66.485 65.197 1.288 RESID 32 (P): CB 31.586 31.586 31.141 0.445 RESID 33 (L): N 113.299 113.299 118.802 -5.503 RESID 33 (L): HA 3.975 3.975 4.359 -0.384 RESID 33 (L): C 177.726 177.726 177.760 -0.034 RESID 33 (L): CA 56.140 56.140 55.528 0.612 RESID 33 (L): CB 41.830 41.830 42.804 -0.974 RESID 33 (L): H 6.610 6.610 7.508 -0.898 RESID 34 (L): N 121.730 121.730 122.002 -0.272 RESID 34 (L): HA 3.396 3.396 3.839 -0.443 RESID 34 (L): C 177.467 177.467 178.466 -0.999 RESID 34 (L): CA 58.261 58.261 58.609 -0.348 RESID 34 (L): CB 41.836 41.836 41.125 0.711 RESID 34 (L): H 8.411 8.411 8.728 -0.317 RESID 35 (K): N 114.927 114.927 117.021 -2.094 RESID 35 (K): HA 3.804 3.804 3.936 -0.132 RESID 35 (K): C 180.207 180.207 179.180 1.027 RESID 35 (K): CA 60.140 60.140 58.645 1.495 RESID 35 (K): CB 32.569 32.569 31.630 0.939 RESID 35 (K): H 7.964 7.964 8.233 -0.269 RESID 36 (I): N 119.935 119.935 120.113 -0.178 RESID 36 (I): HA 3.303 3.303 3.545 -0.242 RESID 36 (I): C 176.418 176.418 177.578 -1.160 RESID 36 (I): CA 64.484 64.484 62.556 1.929 RESID 36 (I): CB 37.629 37.629 36.341 1.288 RESID 36 (I): H 6.739 6.739 7.520 -0.781 RESID 37 (L): N 116.682 116.682 120.751 -4.069 RESID 37 (L): HA 3.528 3.528 3.467 0.061 RESID 37 (L): C 180.263 180.263 179.084 1.179 RESID 37 (L): CA 58.225 58.225 58.167 0.058 RESID 37 (L): CB 39.142 39.142 40.812 -1.669 RESID 37 (L): H 7.633 7.633 7.603 0.030 RESID 38 (H): N 117.463 117.463 117.850 -0.387 RESID 38 (H): HA 4.682 4.682 4.153 0.529 RESID 38 (H): C 179.936 179.936 177.865 2.071 RESID 38 (H): CA 57.291 57.291 59.006 -1.715 RESID 38 (H): CB 30.732 30.732 29.846 0.886 RESID 38 (H): H 8.932 8.932 8.574 0.358 RESID 39 (A): N 124.102 124.102 121.756 2.346 RESID 39 (A): HA 4.251 4.251 4.137 0.114 RESID 39 (A): C 178.764 178.764 178.637 0.127 RESID 39 (A): CA 55.123 55.123 54.189 0.934 RESID 39 (A): CB 18.111 18.111 18.597 -0.486 RESID 39 (A): H 7.951 7.951 8.070 -0.119 RESID 40 (A): N 118.164 118.164 118.765 -0.601 RESID 40 (A): HA 4.421 4.421 4.349 0.072 RESID 40 (A): C 176.261 176.261 177.586 -1.325 RESID 40 (A): CA 52.136 52.136 52.739 -0.603 RESID 40 (A): CB 21.112 21.112 19.155 1.957 RESID 40 (A): H 7.647 7.647 7.985 -0.338 RESID 41 (G): N 103.894 103.894 104.567 -0.673 RESID 41 (G): C 174.412 174.412 174.350 0.062 RESID 41 (G): CA 44.854 44.854 44.573 0.281 RESID 41 (G): H 7.677 7.677 7.792 -0.115 RESID 42 (A): N 123.549 123.549 122.110 1.439 RESID 42 (A): HA 3.630 3.630 4.348 -0.718 RESID 42 (A): C 175.956 175.956 175.036 0.920 RESID 42 (A): CA 52.680 52.680 51.633 1.047 RESID 42 (A): CB 19.233 19.233 20.184 -0.951 RESID 42 (A): H 7.559 7.559 7.631 -0.072 RESID 43 (Q): N 117.516 117.516 118.229 -0.713 RESID 43 (Q): HA 4.378 4.378 3.625 0.753 RESID 43 (Q): C 175.528 175.528 175.114 0.414 RESID 43 (Q): CA 54.619 54.619 55.690 -1.071 RESID 43 (Q): CB 32.196 32.196 30.578 1.618 RESID 43 (Q): H 8.531 8.531 8.393 0.138 RESID 44 (G): N 108.084 108.084 112.391 -4.307 RESID 44 (G): C 174.073 174.073 174.424 -0.351 RESID 44 (G): CA 44.623 44.623 44.773 -0.150 RESID 44 (G): H 8.535 8.535 8.286 0.249 RESID 45 (E): N 114.485 114.485 122.129 -7.644 RESID 45 (E): HA 4.610 4.610 3.930 0.680 RESID 45 (E): C 174.007 174.007 174.524 -0.517 RESID 45 (E): CA 56.850 56.850 55.647 1.203 RESID 45 (E): CB 33.035 33.035 28.374 4.661 RESID 45 (E): H 8.293 8.293 8.809 -0.516 RESID 46 (M): N 115.370 115.370 119.670 -4.300 RESID 46 (M): HA 5.047 5.047 4.529 0.518 RESID 46 (M): C 174.637 174.637 173.423 1.214 RESID 46 (M): CA 54.239 54.239 54.770 -0.531 RESID 46 (M): CB 35.727 35.727 33.544 2.183 RESID 46 (M): H 6.871 6.871 6.892 -0.021 RESID 47 (F): N 118.922 118.922 121.280 -2.358 RESID 47 (F): HA 5.104 5.104 4.940 0.164 RESID 47 (F): C 175.742 175.742 174.466 1.276 RESID 47 (F): CA 57.365 57.365 54.666 2.699 RESID 47 (F): CB 46.882 46.882 41.335 5.547 RESID 47 (F): H 8.611 8.611 7.528 1.083 RESID 48 (T): N 110.603 110.603 111.581 -0.978 RESID 48 (T): HA 4.982 4.982 4.488 0.494 RESID 48 (T): C 176.666 176.666 176.021 0.645 RESID 48 (T): CA 61.021 61.021 60.447 0.574 RESID 48 (T): CB 71.136 71.136 70.472 0.664 RESID 48 (T): H 9.113 9.113 8.170 0.943 RESID 49 (V): N 121.595 121.595 121.127 0.468 RESID 49 (V): HA 3.393 3.393 3.655 -0.262 RESID 49 (V): C 177.726 177.726 177.563 0.163 RESID 49 (V): CA 68.209 68.209 66.980 1.229 RESID 49 (V): CB 31.361 31.361 32.054 -0.693 RESID 49 (V): H 9.074 9.074 8.879 0.195 RESID 50 (K): N 118.504 118.504 118.656 -0.152 RESID 50 (K): HA 3.959 3.959 4.011 -0.052 RESID 50 (K): C 180.060 180.060 179.043 1.017 RESID 50 (K): CA 59.920 59.920 59.966 -0.046 RESID 50 (K): CB 32.807 32.807 31.890 0.917 RESID 50 (K): H 8.131 8.131 8.568 -0.437 RESID 51 (E): N 119.547 119.547 119.366 0.181 RESID 51 (E): HA 4.038 4.038 4.161 -0.123 RESID 51 (E): C 178.583 178.583 178.901 -0.318 RESID 51 (E): CA 59.856 59.856 58.682 1.174 RESID 51 (E): CB 31.402 31.402 29.651 1.751 RESID 51 (E): H 7.882 7.882 7.788 0.094 RESID 52 (V): N 119.078 119.078 121.365 -2.287 RESID 52 (V): HA 3.254 3.254 3.589 -0.335 RESID 52 (V): C 177.546 177.546 178.550 -1.004 RESID 52 (V): CA 67.861 67.861 66.821 1.040 RESID 52 (V): CB 31.231 31.231 31.707 -0.476 RESID 52 (V): H 8.258 8.258 8.754 -0.496 RESID 53 (M): N 114.606 114.606 116.690 -2.084 RESID 53 (M): HA 4.231 4.231 4.168 0.063 RESID 53 (M): C 178.640 178.640 178.419 0.221 RESID 53 (M): CA 57.902 57.902 56.764 1.138 RESID 53 (M): CB 32.640 32.640 30.784 1.856 RESID 53 (M): H 8.201 8.201 8.591 -0.390 RESID 54 (H): N 118.707 118.707 121.313 -2.606 RESID 54 (H): HA 4.146 4.146 4.078 0.068 RESID 54 (H): C 178.531 178.531 177.324 1.207 RESID 54 (H): CA 60.012 60.012 60.897 -0.885 RESID 54 (H): CB 30.160 30.160 29.618 0.542 RESID 54 (H): H 8.122 8.122 7.702 0.420 RESID 55 (Y): N 116.875 116.875 118.023 -1.148 RESID 55 (Y): HA 3.868 3.868 4.003 -0.135 RESID 55 (Y): CA 63.737 63.737 61.686 2.051 RESID 55 (Y): CB 39.034 39.034 37.613 1.421 RESID 55 (Y): H 8.480 8.480 8.334 0.146 RESID 56 (L): N 120.976 120.976 119.745 1.231 RESID 56 (L): HA 3.831 3.831 3.882 -0.051 RESID 56 (L): CA 58.363 58.363 57.745 0.618 RESID 56 (L): CB 42.392 42.392 41.541 0.851 RESID 56 (L): H 8.452 8.452 8.342 0.110 RESID 57 (G): N 105.050 105.050 106.759 -1.709 RESID 57 (G): CA 47.146 47.146 47.209 -0.062 RESID 57 (G): H 7.710 7.710 8.646 -0.936 RESID 58 (Q): N 119.017 119.017 121.758 -2.741 RESID 58 (Q): HA 3.827 3.827 3.921 -0.094 RESID 58 (Q): CA 58.678 58.678 58.330 0.348 RESID 58 (Q): CB 28.875 28.875 28.083 0.792 RESID 58 (Q): H 7.649 7.649 8.231 -0.582 RESID 59 (Y): N 120.995 120.995 122.239 -1.244 RESID 59 (Y): HA 3.804 3.804 4.178 -0.374 RESID 59 (Y): C 176.215 176.215 177.331 -1.116 RESID 59 (Y): CA 62.565 62.565 62.160 0.405 RESID 59 (Y): CB 38.603 38.603 38.744 -0.141 RESID 59 (Y): H 8.500 8.500 8.191 0.309 RESID 60 (I): N 116.781 116.781 120.121 -3.340 RESID 60 (I): HA 3.275 3.275 3.561 -0.286 RESID 60 (I): C 177.952 177.952 178.335 -0.383 RESID 60 (I): CA 65.670 65.670 65.659 0.011 RESID 60 (I): CB 38.558 38.558 37.900 0.658 RESID 60 (I): H 7.612 7.612 8.438 -0.826 RESID 61 (M): N 115.626 115.626 117.549 -1.923 RESID 61 (M): HA 4.529 4.529 4.124 0.405 RESID 61 (M): C 180.579 180.579 178.729 1.850 RESID 61 (M): CA 57.662 57.662 57.602 0.060 RESID 61 (M): CB 31.449 31.449 31.566 -0.117 RESID 61 (M): H 7.717 7.717 8.046 -0.329 RESID 62 (V): N 120.907 120.907 118.489 2.418 RESID 62 (V): HA 3.829 3.829 3.696 0.133 RESID 62 (V): C 178.786 178.786 177.941 0.845 RESID 62 (V): CA 66.001 66.001 64.992 1.009 RESID 62 (V): CB 31.983 31.983 31.959 0.024 RESID 62 (V): H 9.021 9.021 8.217 0.804 RESID 63 (K): N 116.704 116.704 118.349 -1.645 RESID 63 (K): HA 4.057 4.057 4.136 -0.079 RESID 63 (K): C 174.784 174.784 175.917 -1.133 RESID 63 (K): CA 56.083 56.083 55.754 0.329 RESID 63 (K): CB 31.332 31.332 32.353 -1.021 RESID 63 (K): H 7.824 7.824 7.933 -0.109 RESID 64 (Q): N 115.371 115.371 113.675 1.696 RESID 64 (Q): HA 3.621 3.621 4.187 -0.566 RESID 64 (Q): C 175.550 175.550 175.650 -0.100 RESID 64 (Q): CA 56.979 56.979 56.347 0.632 RESID 64 (Q): CB 26.248 26.248 25.874 0.374 RESID 64 (Q): H 7.653 7.653 8.193 -0.540 RESID 65 (L): N 115.332 115.332 120.091 -4.759 RESID 65 (L): HA 4.435 4.435 4.513 -0.078 RESID 65 (L): C 175.979 175.979 175.638 0.341 RESID 65 (L): CA 54.601 54.601 54.074 0.527 RESID 65 (L): CB 41.936 41.936 40.914 1.022 RESID 65 (L): H 8.059 8.059 8.106 -0.047 RESID 66 (Y): N 113.240 113.240 114.608 -1.368 RESID 66 (Y): HA 5.260 5.260 4.960 0.300 RESID 66 (Y): C 174.107 174.107 173.765 0.342 RESID 66 (Y): CA 54.674 54.674 54.950 -0.276 RESID 66 (Y): CB 39.759 39.759 40.783 -1.024 RESID 66 (Y): H 6.845 6.845 7.184 -0.339 RESID 67 (D): N 122.255 122.255 120.995 1.260 RESID 67 (D): HA 4.435 4.435 4.886 -0.451 RESID 67 (D): C 176.779 176.779 176.815 -0.036 RESID 67 (D): CA 53.786 53.786 52.957 0.829 RESID 67 (D): CB 43.359 43.359 43.889 -0.530 RESID 67 (D): H 8.341 8.341 8.147 0.194 RESID 68 (Q): N 123.090 123.090 123.947 -0.857 RESID 68 (Q): HA 3.881 3.881 4.131 -0.250 RESID 68 (Q): C 177.122 177.122 176.570 0.552 RESID 68 (Q): CA 58.889 58.889 57.768 1.121 RESID 68 (Q): CB 29.065 29.065 28.480 0.585 RESID 68 (Q): H 8.552 8.552 8.716 -0.164 RESID 69 (Q): N 115.295 115.295 119.319 -4.024 RESID 69 (Q): HA 4.339 4.339 4.454 -0.115 RESID 69 (Q): C 176.272 176.272 176.856 -0.584 RESID 69 (Q): CA 56.935 56.935 56.525 0.410 RESID 69 (Q): CB 29.916 29.916 30.477 -0.561 RESID 69 (Q): H 8.347 8.347 8.529 -0.182 RESID 70 (E): N 122.341 122.341 122.256 0.085 RESID 70 (E): HA 4.491 4.491 4.566 -0.075 RESID 70 (E): C 175.832 175.832 176.310 -0.478 RESID 70 (E): CA 55.086 55.086 55.182 -0.096 RESID 70 (E): CB 29.538 29.538 28.315 1.223 RESID 70 (E): H 8.237 8.237 8.739 -0.502 RESID 71 (Q): N 119.185 119.185 118.861 0.324 RESID 71 (Q): HA 4.501 4.501 4.276 0.225 RESID 71 (Q): C 173.848 173.848 176.613 -2.765 RESID 71 (Q): CA 59.800 59.800 58.196 1.604 RESID 71 (Q): CB 28.182 28.182 28.812 -0.630 RESID 71 (Q): H 8.206 8.206 7.965 0.241 RESID 72 (H): N 109.549 109.549 114.083 -4.534 RESID 72 (H): HA 4.180 4.180 4.510 -0.330 RESID 72 (H): C 175.790 175.790 174.120 1.670 RESID 72 (H): CA 56.281 56.281 55.420 0.861 RESID 72 (H): CB 31.075 31.075 29.882 1.193 RESID 72 (H): H 7.383 7.383 7.947 -0.564 RESID 73 (M): N 119.174 119.174 120.550 -1.376 RESID 73 (M): HA 4.570 4.570 4.827 -0.257 RESID 73 (M): C 174.242 174.242 173.848 0.394 RESID 73 (M): CA 53.027 53.027 53.523 -0.496 RESID 73 (M): CB 31.709 31.709 34.259 -2.550 RESID 73 (M): H 7.655 7.655 7.281 0.374 RESID 74 (V): N 122.522 122.522 125.802 -3.280 RESID 74 (V): HA 3.923 3.923 4.198 -0.275 RESID 74 (V): C 174.851 174.851 174.246 0.605 RESID 74 (V): CA 61.394 61.394 60.979 0.415 RESID 74 (V): CB 32.787 32.787 32.952 -0.165 RESID 74 (V): H 8.443 8.443 8.562 -0.119 RESID 75 (Y): N 125.773 125.773 125.064 0.709 RESID 75 (Y): HA 4.752 4.752 5.085 -0.333 RESID 75 (Y): C 174.923 174.923 175.994 -1.071 RESID 75 (Y): CA 57.812 57.812 56.193 1.619 RESID 75 (Y): CB 38.633 38.633 37.785 0.848 RESID 75 (Y): H 8.256 8.256 8.991 -0.735 RESID 76 (C): N 116.702 116.702 118.953 -2.251 RESID 76 (C): HA 4.747 4.747 4.693 0.054 RESID 76 (C): C 174.231 174.231 176.608 -2.377 RESID 76 (C): CA 56.103 56.103 58.276 -2.173 RESID 76 (C): CB 29.589 29.589 26.786 2.803 RESID 76 (C): H 8.266 8.266 8.110 0.156 RESID 77 (G): N 111.675 111.675 110.727 0.948 RESID 77 (G): C 174.662 174.662 175.065 -0.403 RESID 77 (G): CA 47.149 47.149 46.386 0.763 RESID 77 (G): H 8.483 8.483 8.272 0.211 RESID 78 (G): N 113.022 113.022 107.428 5.594 RESID 78 (G): C 172.811 172.811 173.697 -0.886 RESID 78 (G): CA 45.752 45.752 44.350 1.402 RESID 78 (G): H 8.892 8.892 8.352 0.540 RESID 79 (D): N 119.457 119.457 120.220 -0.763 RESID 79 (D): HA 4.892 4.892 4.964 -0.072 RESID 79 (D): C 176.302 176.302 176.535 -0.233 RESID 79 (D): CA 53.047 53.047 52.831 0.216 RESID 79 (D): CB 47.271 47.271 43.861 3.409 RESID 79 (D): H 7.795 7.795 7.884 -0.089 RESID 80 (L): N 128.421 128.421 124.366 4.055 RESID 80 (L): HA 4.064 4.064 4.188 -0.124 RESID 80 (L): C 179.059 179.059 179.092 -0.033 RESID 80 (L): CA 58.523 58.523 57.653 0.870 RESID 80 (L): CB 42.647 42.647 41.752 0.895 RESID 80 (L): H 8.549 8.549 9.012 -0.463 RESID 81 (L): N 118.678 118.678 120.900 -2.222 RESID 81 (L): HA 3.867 3.867 4.077 -0.210 RESID 81 (L): C 178.542 178.542 178.480 0.062 RESID 81 (L): CA 58.526 58.526 58.258 0.268 RESID 81 (L): CB 42.649 42.649 41.291 1.358 RESID 81 (L): H 9.974 9.974 9.366 0.608 RESID 82 (G): N 105.642 105.642 106.143 -0.501 RESID 82 (G): C 176.907 176.907 176.445 0.462 RESID 82 (G): CA 47.993 47.993 47.248 0.745 RESID 82 (G): H 7.543 7.543 7.745 -0.202 RESID 83 (E): N 121.762 121.762 122.068 -0.306 RESID 83 (E): HA 3.982 3.982 4.073 -0.091 RESID 83 (E): C 179.215 179.215 179.227 -0.012 RESID 83 (E): CA 59.161 59.161 59.373 -0.212 RESID 83 (E): CB 29.471 29.471 29.417 0.054 RESID 83 (E): H 7.537 7.537 8.099 -0.562 RESID 84 (L): N 118.478 118.478 120.014 -1.536 RESID 84 (L): HA 4.024 4.024 4.122 -0.098 RESID 84 (L): C 178.842 178.842 179.322 -0.480 RESID 84 (L): CA 57.475 57.475 57.350 0.125 RESID 84 (L): CB 42.392 42.392 41.903 0.489 RESID 84 (L): H 7.717 7.717 8.158 -0.441 RESID 85 (L): N 115.268 115.268 114.163 1.105 RESID 85 (L): HA 3.777 3.777 4.164 -0.387 RESID 85 (L): C 177.773 177.773 177.800 -0.027 RESID 85 (L): CA 56.375 56.375 56.469 -0.094 RESID 85 (L): CB 43.893 43.893 42.151 1.742 RESID 85 (L): H 8.091 8.091 8.148 -0.057 RESID 86 (G): N 107.339 107.339 106.560 0.779 RESID 86 (G): C 174.143 174.143 174.417 -0.274 RESID 86 (G): CA 46.315 46.315 45.049 1.266 RESID 86 (G): H 7.993 7.993 8.062 -0.070 RESID 87 (R): N 113.292 113.292 120.272 -6.980 RESID 87 (R): HA 4.654 4.654 4.620 0.034 RESID 87 (R): C 174.720 174.720 175.398 -0.678 RESID 87 (R): CA 54.160 54.160 54.883 -0.723 RESID 87 (R): CB 34.456 34.456 32.196 2.260 RESID 87 (R): H 7.407 7.407 7.562 -0.155 RESID 88 (Q): N 116.042 116.042 121.607 -5.565 RESID 88 (Q): HA 4.046 4.046 4.376 -0.330 RESID 88 (Q): C 175.946 175.946 174.910 1.036 RESID 88 (Q): CA 57.175 57.175 57.188 -0.013 RESID 88 (Q): CB 29.790 29.790 29.390 0.400 RESID 88 (Q): H 8.660 8.660 8.700 -0.040 RESID 89 (S): N 110.533 110.533 110.429 0.104 RESID 89 (S): HA 5.431 5.431 5.148 0.283 RESID 89 (S): C 173.062 173.062 173.054 0.008 RESID 89 (S): CA 57.019 57.019 56.654 0.365 RESID 89 (S): CB 66.577 66.577 66.001 0.576 RESID 89 (S): H 7.620 7.620 7.432 0.188 RESID 90 (F): N 115.219 115.219 117.315 -2.096 RESID 90 (F): HA 4.695 4.695 4.941 -0.246 RESID 90 (F): C 175.233 175.233 172.663 2.570 RESID 90 (F): CA 57.095 57.095 56.602 0.493 RESID 90 (F): CB 40.346 40.346 40.614 -0.268 RESID 90 (F): H 8.557 8.557 7.856 0.701 RESID 91 (S): N 113.681 113.681 115.178 -1.497 RESID 91 (S): HA 5.391 5.391 5.085 0.306 RESID 91 (S): CA 54.564 54.564 55.113 -0.549 RESID 91 (S): CB 65.366 65.366 65.382 -0.016 RESID 91 (S): H 9.006 9.006 8.693 0.313 RESID 92 (V): N 121.388 121.388 126.386 -4.998 RESID 92 (V): HA 3.943 3.943 3.934 0.009 RESID 92 (V): CA 64.195 64.195 63.950 0.245 RESID 92 (V): CB 31.231 31.231 32.040 -0.809 RESID 92 (V): H 8.983 8.983 9.026 -0.043 RESID 93 (K): N 116.161 116.161 118.624 -2.463 RESID 93 (K): HA 3.983 3.983 4.296 -0.313 RESID 93 (K): C 177.088 177.088 175.878 1.210 RESID 93 (K): CA 57.181 57.181 56.924 0.257 RESID 93 (K): CB 32.124 32.124 32.832 -0.708 RESID 93 (K): H 8.078 8.078 7.627 0.451 RESID 94 (D): N 115.406 115.406 118.686 -3.280 RESID 94 (D): HA 4.949 4.949 5.047 -0.098 RESID 94 (D): CA 51.557 51.557 52.100 -0.543 RESID 94 (D): CB 41.445 41.445 42.298 -0.854 RESID 94 (D): H 7.385 7.385 7.779 -0.394 RESID 95 (P): HA 4.437 4.437 4.657 -0.220 RESID 95 (P): CA 63.889 63.889 63.697 0.192 RESID 95 (P): CB 32.760 32.760 31.797 0.963 RESID 96 (S): N 118.819 118.819 117.358 1.461 RESID 96 (S): HA 4.220 4.220 4.318 -0.098 RESID 96 (S): CA 64.406 64.406 63.672 0.734 RESID 96 (S): CB 61.862 61.862 61.149 0.713 RESID 96 (S): H 8.104 8.104 7.716 0.388 RESID 97 (P): HA 4.349 4.349 4.376 -0.027 RESID 97 (P): CA 65.911 65.911 65.228 0.683 RESID 97 (P): CB 31.495 31.495 31.375 0.120 RESID 98 (L): N 118.063 118.063 121.236 -3.173 RESID 98 (L): HA 3.603 3.603 3.800 -0.197 RESID 98 (L): CA 57.101 57.101 57.311 -0.210 RESID 98 (L): CB 41.396 41.396 40.766 0.630 RESID 98 (L): H 7.087 7.087 7.171 -0.084 RESID 99 (Y): N 118.063 118.063 118.337 -0.274 RESID 99 (Y): HA 4.144 4.144 4.048 0.096 RESID 99 (Y): C 178.914 178.914 178.181 0.733 RESID 99 (Y): CA 61.268 61.268 62.625 -1.357 RESID 99 (Y): CB 36.968 36.968 37.870 -0.902 RESID 99 (Y): H 7.594 7.594 8.706 -1.112 RESID 100 (D): N 119.682 119.682 120.017 -0.335 RESID 100 (D): HA 4.326 4.326 4.351 -0.025 RESID 100 (D): C 177.737 177.737 178.199 -0.462 RESID 100 (D): CA 57.875 57.875 57.218 0.657 RESID 100 (D): CB 41.088 41.088 40.851 0.237 RESID 100 (D): H 8.315 8.315 8.048 0.267 RESID 101 (M): N 118.784 118.784 118.241 0.543 RESID 101 (M): HA 3.969 3.969 4.049 -0.080 RESID 101 (M): C 180.080 180.080 177.982 2.098 RESID 101 (M): CA 59.420 59.420 58.927 0.493 RESID 101 (M): CB 31.642 31.642 32.362 -0.720 RESID 101 (M): H 7.245 7.245 7.764 -0.519 RESID 102 (L): N 121.572 121.572 120.349 1.223 RESID 102 (L): HA 3.701 3.701 3.832 -0.131 RESID 102 (L): C 178.566 178.566 179.239 -0.673 RESID 102 (L): CA 58.743 58.743 57.525 1.218 RESID 102 (L): CB 41.446 41.446 41.346 0.100 RESID 102 (L): H 8.471 8.471 8.121 0.350 RESID 103 (R): N 117.180 117.180 117.028 0.152 RESID 103 (R): HA 3.970 3.970 4.033 -0.063 RESID 103 (R): C 178.818 178.818 177.388 1.430 RESID 103 (R): CA 59.503 59.503 58.860 0.643 RESID 103 (R): CB 30.216 30.216 30.303 -0.087 RESID 103 (R): H 7.933 7.933 8.196 -0.263 RESID 104 (K): N 114.206 114.206 115.928 -1.722 RESID 104 (K): HA 4.216 4.216 4.378 -0.162 RESID 104 (K): C 177.556 177.556 176.537 1.019 RESID 104 (K): CA 57.753 57.753 57.003 0.750 RESID 104 (K): CB 34.100 34.100 33.102 0.998 RESID 104 (K): H 7.171 7.171 7.523 -0.352 RESID 105 (N): N 114.097 114.097 118.288 -4.191 RESID 105 (N): HA 4.731 4.731 4.844 -0.113 RESID 105 (N): C 172.822 172.822 175.803 -2.981 RESID 105 (N): CA 54.843 54.843 54.541 0.302 RESID 105 (N): CB 42.341 42.341 40.340 2.001 RESID 105 (N): H 7.661 7.661 7.807 -0.146 RESID 106 (L): N 118.656 118.656 119.835 -1.179 RESID 106 (L): HA 4.671 4.671 4.449 0.222 RESID 106 (L): C 175.658 175.658 178.760 -3.102 RESID 106 (L): CA 54.158 54.158 55.713 -1.555 RESID 106 (L): CB 43.610 43.610 42.718 0.893 RESID 106 (L): H 7.440 7.440 8.104 -0.664 RESID 107 (V): N 122.765 122.765 117.296 5.469 RESID 107 (V): HA 4.214 4.214 4.125 0.089 RESID 107 (V): C 176.054 176.054 175.275 0.779 RESID 107 (V): CA 62.143 62.143 62.312 -0.169 RESID 107 (V): CB 33.556 33.556 29.619 3.937 RESID 107 (V): H 8.158 8.158 7.927 0.231 RESID 108 (T): N 120.921 120.921 113.687 7.234 RESID 108 (T): HA 4.332 4.332 3.991 0.341 RESID 108 (T): C 174.216 174.216 173.412 0.804 RESID 108 (T): CA 62.726 62.726 62.715 0.011 RESID 108 (T): CB 69.777 69.777 68.509 1.268 RESID 108 (T): H 8.524 8.524 7.989 0.535 RESID 109 (L): N 125.518 125.518 122.447 3.071 RESID 109 (L): HA 4.355 4.355 4.479 -0.124 RESID 109 (L): C 176.523 176.523 176.050 0.473 RESID 109 (L): CA 55.047 55.047 54.331 0.716 RESID 109 (L): CB 42.590 42.590 42.670 -0.080 RESID 109 (L): H 8.312 8.312 7.928 0.384 RESID 110 (A): N 125.099 125.099 125.927 -0.828 RESID 110 (A): HA 4.366 4.366 4.709 -0.343 RESID 110 (A): C 176.847 176.847 175.948 0.899 RESID 110 (A): CA 52.628 52.628 51.842 0.786 RESID 110 (A): CB 19.706 19.706 21.060 -1.354 RESID 110 (A): H 8.257 8.257 8.032 0.225 N HA C CA CB H RESID 25 (N): -2.753 0.065 0.230 0.048 -0.005 -0.549 RESID 26 (Q): 0.291 0.042 1.339 0.339 0.559 0.454 RESID 27 (V): -6.922 0.577 -0.003 -2.302 0.156 1.050 RESID 28 (R): -0.512 0.631 ----- -0.401 2.526 0.543 RESID 29 (P): ----- 0.284 ----- 0.118 -1.388 ----- RESID 30 (K): 1.643 -0.251 0.078 2.701 -1.133 0.339 RESID 31 (L): -5.233 -0.140 ----- 0.628 0.388 -0.379 RESID 32 (P): ----- -0.101 ----- 1.288 0.445 ----- RESID 33 (L): -5.503 -0.384 -0.034 0.612 -0.974 -0.898 RESID 34 (L): -0.272 -0.443 -0.999 -0.348 0.711 -0.317 RESID 35 (K): -2.094 -0.132 1.027 1.495 0.939 -0.269 RESID 36 (I): -0.178 -0.242 -1.160 1.929 1.288 -0.781 RESID 37 (L): -4.069 0.061 1.179 0.058 -1.669 0.030 RESID 38 (H): -0.387 0.529 2.071 -1.715 0.886 0.358 RESID 39 (A): 2.346 0.114 0.127 0.934 -0.486 -0.119 RESID 40 (A): -0.601 0.072 -1.325 -0.603 1.957 -0.338 RESID 41 (G): -0.673 ----- 0.062 0.281 ----- -0.115 RESID 42 (A): 1.439 -0.718 0.920 1.047 -0.951 -0.072 RESID 43 (Q): -0.713 0.753 0.414 -1.071 1.618 0.138 RESID 44 (G): -4.307 ----- -0.351 -0.150 ----- 0.249 RESID 45 (E): -7.644 0.680 -0.517 1.203 4.661 -0.516 RESID 46 (M): -4.300 0.518 1.214 -0.531 2.183 -0.021 RESID 47 (F): -2.358 0.164 1.276 2.699 5.547 1.083 RESID 48 (T): -0.978 0.494 0.645 0.574 0.664 0.943 RESID 49 (V): 0.468 -0.262 0.163 1.229 -0.693 0.195 RESID 50 (K): -0.152 -0.052 1.017 -0.046 0.917 -0.437 RESID 51 (E): 0.181 -0.123 -0.318 1.174 1.751 0.094 RESID 52 (V): -2.287 -0.335 -1.004 1.040 -0.476 -0.496 RESID 53 (M): -2.084 0.063 0.221 1.138 1.856 -0.390 RESID 54 (H): -2.606 0.068 1.207 -0.885 0.542 0.420 RESID 55 (Y): -1.148 -0.135 ----- 2.051 1.421 0.146 RESID 56 (L): 1.231 -0.051 ----- 0.618 0.851 0.110 RESID 57 (G): -1.709 ----- ----- -0.062 ----- -0.936 RESID 58 (Q): -2.741 -0.094 ----- 0.348 0.792 -0.582 RESID 59 (Y): -1.244 -0.374 -1.116 0.405 -0.141 0.309 RESID 60 (I): -3.340 -0.286 -0.383 0.011 0.658 -0.826 RESID 61 (M): -1.923 0.405 1.850 0.060 -0.117 -0.329 RESID 62 (V): 2.418 0.133 0.845 1.009 0.024 0.804 RESID 63 (K): -1.645 -0.079 -1.133 0.329 -1.021 -0.109 RESID 64 (Q): 1.696 -0.566 -0.100 0.632 0.374 -0.540 RESID 65 (L): -4.759 -0.078 0.341 0.527 1.022 -0.047 RESID 66 (Y): -1.368 0.300 0.342 -0.276 -1.024 -0.339 RESID 67 (D): 1.260 -0.451 -0.036 0.829 -0.530 0.194 RESID 68 (Q): -0.857 -0.250 0.552 1.121 0.585 -0.164 RESID 69 (Q): -4.024 -0.115 -0.584 0.410 -0.561 -0.182 RESID 70 (E): 0.085 -0.075 -0.478 -0.096 1.223 -0.502 RESID 71 (Q): 0.324 0.225 -2.765 1.604 -0.630 0.241 RESID 72 (H): -4.534 -0.330 1.670 0.861 1.193 -0.564 RESID 73 (M): -1.376 -0.257 0.394 -0.496 -2.550 0.374 RESID 74 (V): -3.280 -0.275 0.605 0.415 -0.165 -0.119 RESID 75 (Y): 0.709 -0.333 -1.071 1.619 0.848 -0.735 RESID 76 (C): -2.251 0.054 -2.377 -2.173 2.803 0.156 RESID 77 (G): 0.948 ----- -0.403 0.763 ----- 0.211 RESID 78 (G): 5.594 ----- -0.886 1.402 ----- 0.540 RESID 79 (D): -0.763 -0.072 -0.233 0.216 3.409 -0.089 RESID 80 (L): 4.055 -0.124 -0.033 0.870 0.895 -0.463 RESID 81 (L): -2.222 -0.210 0.062 0.268 1.358 0.608 RESID 82 (G): -0.501 ----- 0.462 0.745 ----- -0.202 RESID 83 (E): -0.306 -0.091 -0.012 -0.212 0.054 -0.562 RESID 84 (L): -1.536 -0.098 -0.480 0.125 0.489 -0.441 RESID 85 (L): 1.105 -0.387 -0.027 -0.094 1.742 -0.057 RESID 86 (G): 0.779 ----- -0.274 1.266 ----- -0.070 RESID 87 (R): -6.980 0.034 -0.678 -0.723 2.260 -0.155 RESID 88 (Q): -5.565 -0.330 1.036 -0.013 0.400 -0.040 RESID 89 (S): 0.104 0.283 0.008 0.365 0.576 0.188 RESID 90 (F): -2.096 -0.246 2.570 0.493 -0.268 0.701 RESID 91 (S): -1.497 0.306 ----- -0.549 -0.016 0.313 RESID 92 (V): -4.998 0.009 ----- 0.245 -0.809 -0.043 RESID 93 (K): -2.463 -0.313 1.210 0.257 -0.708 0.451 RESID 94 (D): -3.280 -0.098 ----- -0.543 -0.854 -0.394 RESID 95 (P): ----- -0.220 ----- 0.192 0.963 ----- RESID 96 (S): 1.461 -0.098 ----- 0.734 0.713 0.388 RESID 97 (P): ----- -0.027 ----- 0.683 0.120 ----- RESID 98 (L): -3.173 -0.197 ----- -0.210 0.630 -0.084 RESID 99 (Y): -0.274 0.096 0.733 -1.357 -0.902 -1.112 RESID 100 (D): -0.335 -0.025 -0.462 0.657 0.237 0.267 RESID 101 (M): 0.543 -0.080 2.098 0.493 -0.720 -0.519 RESID 102 (L): 1.223 -0.131 -0.673 1.218 0.100 0.350 RESID 103 (R): 0.152 -0.063 1.430 0.643 -0.087 -0.263 RESID 104 (K): -1.722 -0.162 1.019 0.750 0.998 -0.352 RESID 105 (N): -4.191 -0.113 -2.981 0.302 2.001 -0.146 RESID 106 (L): -1.179 0.222 -3.102 -1.555 0.893 -0.664 RESID 107 (V): 5.469 0.089 0.779 -0.169 3.937 0.231 RESID 108 (T): 7.234 0.341 0.804 0.011 1.268 0.535 RESID 109 (L): 3.071 -0.124 0.473 0.716 -0.080 0.384 RESID 110 (A): -0.828 -0.343 0.899 0.786 -1.354 0.225 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 83 Average Difference: 1.114 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 94 Average Difference: 0.032 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 72 Average Difference: -0.095 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 87 Average Difference: -0.347 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 80 Average Difference: -0.568 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 83 Average Difference: 0.049 +/- 0.460 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.265 -0.596 RESID 24 (I): HA 4.147 4.147 4.161 -0.014 RESID 24 (I): C 175.650 175.650 175.864 -0.214 RESID 24 (I): CA 61.342 61.342 60.678 0.664 RESID 24 (I): CB 38.977 38.977 36.548 2.429 RESID 24 (I): H 8.122 8.122 8.389 -0.267 RESID 25 (N): N 121.886 121.886 126.746 -4.860 RESID 25 (N): HA 4.702 4.702 4.938 -0.235 RESID 25 (N): C 174.775 174.775 174.146 0.629 RESID 25 (N): CA 53.730 53.730 51.990 1.740 RESID 25 (N): CB 39.301 39.301 40.502 -1.201 RESID 25 (N): H 8.436 8.436 8.489 -0.053 RESID 26 (Q): N 118.706 118.706 119.507 -0.801 RESID 26 (Q): HA 4.582 4.582 4.263 0.319 RESID 26 (Q): C 175.291 175.291 174.507 0.784 RESID 26 (Q): CA 55.640 55.640 56.363 -0.723 RESID 26 (Q): CB 32.218 32.218 28.876 3.342 RESID 26 (Q): H 8.208 8.208 8.540 -0.332 RESID 27 (V): N 113.658 113.658 121.841 -8.183 RESID 27 (V): HA 4.876 4.876 4.334 0.542 RESID 27 (V): C 173.900 173.900 173.854 0.046 RESID 27 (V): CA 59.116 59.116 61.822 -2.706 RESID 27 (V): CB 36.014 36.014 34.192 1.822 RESID 27 (V): H 9.401 9.401 8.284 1.117 RESID 28 (R): N 121.535 121.535 126.608 -5.073 RESID 28 (R): HA 5.457 5.457 4.786 0.671 RESID 28 (R): CA 52.571 52.571 53.405 -0.834 RESID 28 (R): CB 33.652 33.652 32.721 0.931 RESID 28 (R): H 8.904 8.904 8.395 0.509 RESID 29 (P): HA 5.009 5.009 4.797 0.212 RESID 29 (P): CA 61.940 61.940 62.052 -0.112 RESID 29 (P): CB 32.254 32.254 33.996 -1.742 RESID 30 (K): N 121.258 121.258 118.964 2.294 RESID 30 (K): HA 4.201 4.201 4.444 -0.243 RESID 30 (K): C 177.557 177.557 177.963 -0.406 RESID 30 (K): CA 57.385 57.385 54.819 2.566 RESID 30 (K): CB 33.850 33.850 34.475 -0.625 RESID 30 (K): H 8.477 8.477 8.211 0.266 RESID 31 (L): N 121.577 121.577 126.554 -4.977 RESID 31 (L): HA 4.062 4.062 4.218 -0.156 RESID 31 (L): CA 60.196 60.196 59.946 0.250 RESID 31 (L): CB 39.775 39.775 40.380 -0.605 RESID 31 (L): H 8.599 8.599 8.944 -0.345 RESID 32 (P): HA 4.137 4.137 4.216 -0.079 RESID 32 (P): CA 66.485 66.485 64.922 1.563 RESID 32 (P): CB 31.586 31.586 30.999 0.587 RESID 33 (L): N 113.299 113.299 118.068 -4.769 RESID 33 (L): HA 3.975 3.975 4.336 -0.361 RESID 33 (L): C 177.726 177.726 177.921 -0.195 RESID 33 (L): CA 56.140 56.140 55.204 0.936 RESID 33 (L): CB 41.830 41.830 42.991 -1.161 RESID 33 (L): H 6.610 6.610 7.400 -0.790 RESID 34 (L): N 121.730 121.730 121.847 -0.117 RESID 34 (L): HA 3.396 3.396 3.847 -0.451 RESID 34 (L): C 177.467 177.467 178.446 -0.979 RESID 34 (L): CA 58.261 58.261 58.586 -0.325 RESID 34 (L): CB 41.836 41.836 41.162 0.674 RESID 34 (L): H 8.411 8.411 8.815 -0.404 RESID 35 (K): N 114.927 114.927 117.001 -2.074 RESID 35 (K): HA 3.804 3.804 3.946 -0.142 RESID 35 (K): C 180.207 180.207 179.184 1.023 RESID 35 (K): CA 60.140 60.140 58.586 1.554 RESID 35 (K): CB 32.569 32.569 31.628 0.941 RESID 35 (K): H 7.964 7.964 8.158 -0.194 RESID 36 (I): N 119.935 119.935 119.809 0.126 RESID 36 (I): HA 3.303 3.303 3.464 -0.161 RESID 36 (I): C 176.418 176.418 177.766 -1.348 RESID 36 (I): CA 64.484 64.484 63.268 1.216 RESID 36 (I): CB 37.629 37.629 36.236 1.393 RESID 36 (I): H 6.739 6.739 7.487 -0.748 RESID 37 (L): N 116.682 116.682 120.091 -3.409 RESID 37 (L): HA 3.528 3.528 3.533 -0.005 RESID 37 (L): C 180.263 180.263 179.111 1.152 RESID 37 (L): CA 58.225 58.225 58.013 0.212 RESID 37 (L): CB 39.142 39.142 40.770 -1.628 RESID 37 (L): H 7.633 7.633 7.090 0.543 RESID 38 (H): N 117.463 117.463 117.902 -0.439 RESID 38 (H): HA 4.682 4.682 4.163 0.519 RESID 38 (H): C 179.936 179.936 177.887 2.049 RESID 38 (H): CA 57.291 57.291 59.027 -1.736 RESID 38 (H): CB 30.732 30.732 29.871 0.861 RESID 38 (H): H 8.932 8.932 8.559 0.373 RESID 39 (A): N 124.102 124.102 121.631 2.471 RESID 39 (A): HA 4.251 4.251 4.139 0.112 RESID 39 (A): C 178.764 178.764 178.671 0.093 RESID 39 (A): CA 55.123 55.123 54.172 0.951 RESID 39 (A): CB 18.111 18.111 18.569 -0.458 RESID 39 (A): H 7.951 7.951 8.085 -0.134 RESID 40 (A): N 118.164 118.164 119.110 -0.946 RESID 40 (A): HA 4.421 4.421 4.292 0.129 RESID 40 (A): C 176.261 176.261 177.945 -1.684 RESID 40 (A): CA 52.136 52.136 53.242 -1.106 RESID 40 (A): CB 21.112 21.112 19.315 1.797 RESID 40 (A): H 7.647 7.647 7.988 -0.341 RESID 41 (G): N 103.894 103.894 104.481 -0.587 RESID 41 (G): C 174.412 174.412 174.358 0.054 RESID 41 (G): CA 44.854 44.854 44.459 0.396 RESID 41 (G): H 7.677 7.677 7.756 -0.079 RESID 42 (A): N 123.549 123.549 122.391 1.158 RESID 42 (A): HA 3.630 3.630 4.310 -0.680 RESID 42 (A): C 175.956 175.956 175.030 0.926 RESID 42 (A): CA 52.680 52.680 51.722 0.958 RESID 42 (A): CB 19.233 19.233 19.898 -0.665 RESID 42 (A): H 7.559 7.559 7.655 -0.096 RESID 43 (Q): N 117.516 117.516 117.758 -0.242 RESID 43 (Q): HA 4.378 4.378 3.583 0.795 RESID 43 (Q): C 175.528 175.528 175.457 0.071 RESID 43 (Q): CA 54.619 54.619 55.465 -0.846 RESID 43 (Q): CB 32.196 32.196 30.699 1.497 RESID 43 (Q): H 8.531 8.531 8.304 0.227 RESID 44 (G): N 108.084 108.084 112.738 -4.654 RESID 44 (G): C 174.073 174.073 174.699 -0.626 RESID 44 (G): CA 44.623 44.623 44.773 -0.150 RESID 44 (G): H 8.535 8.535 8.217 0.318 RESID 45 (E): N 114.485 114.485 122.505 -8.020 RESID 45 (E): HA 4.610 4.610 4.017 0.593 RESID 45 (E): C 174.007 174.007 174.671 -0.664 RESID 45 (E): CA 56.850 56.850 56.208 0.642 RESID 45 (E): CB 33.035 33.035 28.674 4.361 RESID 45 (E): H 8.293 8.293 8.800 -0.507 RESID 46 (M): N 115.370 115.370 119.218 -3.848 RESID 46 (M): HA 5.047 5.047 4.353 0.694 RESID 46 (M): C 174.637 174.637 173.851 0.786 RESID 46 (M): CA 54.239 54.239 54.533 -0.294 RESID 46 (M): CB 35.727 35.727 34.285 1.442 RESID 46 (M): H 6.871 6.871 6.877 -0.006 RESID 47 (F): N 118.922 118.922 118.785 0.137 RESID 47 (F): HA 5.104 5.104 5.079 0.025 RESID 47 (F): C 175.742 175.742 175.356 0.386 RESID 47 (F): CA 57.365 57.365 55.050 2.315 RESID 47 (F): CB 46.882 46.882 40.572 6.310 RESID 47 (F): H 8.611 8.611 7.929 0.682 RESID 48 (T): N 110.603 110.603 112.956 -2.353 RESID 48 (T): HA 4.982 4.982 4.541 0.441 RESID 48 (T): C 176.666 176.666 175.998 0.668 RESID 48 (T): CA 61.021 61.021 60.556 0.465 RESID 48 (T): CB 71.136 71.136 71.049 0.087 RESID 48 (T): H 9.113 9.113 9.188 -0.075 RESID 49 (V): N 121.595 121.595 121.711 -0.116 RESID 49 (V): HA 3.393 3.393 3.652 -0.259 RESID 49 (V): C 177.726 177.726 177.219 0.507 RESID 49 (V): CA 68.209 68.209 66.690 1.519 RESID 49 (V): CB 31.361 31.361 31.787 -0.426 RESID 49 (V): H 9.074 9.074 9.020 0.054 RESID 50 (K): N 118.504 118.504 116.866 1.638 RESID 50 (K): HA 3.959 3.959 4.007 -0.048 RESID 50 (K): C 180.060 180.060 178.484 1.576 RESID 50 (K): CA 59.920 59.920 59.235 0.685 RESID 50 (K): CB 32.807 32.807 31.524 1.283 RESID 50 (K): H 8.131 8.131 8.422 -0.291 RESID 51 (E): N 119.547 119.547 120.408 -0.861 RESID 51 (E): HA 4.038 4.038 4.114 -0.076 RESID 51 (E): C 178.583 178.583 178.793 -0.210 RESID 51 (E): CA 59.856 59.856 59.060 0.796 RESID 51 (E): CB 31.402 31.402 30.121 1.281 RESID 51 (E): H 7.882 7.882 7.861 0.021 RESID 52 (V): N 119.078 119.078 121.333 -2.255 RESID 52 (V): HA 3.254 3.254 3.533 -0.279 RESID 52 (V): C 177.546 177.546 178.406 -0.860 RESID 52 (V): CA 67.861 67.861 66.932 0.929 RESID 52 (V): CB 31.231 31.231 31.687 -0.456 RESID 52 (V): H 8.258 8.258 8.735 -0.477 RESID 53 (M): N 114.606 114.606 116.653 -2.047 RESID 53 (M): HA 4.231 4.231 4.139 0.092 RESID 53 (M): C 178.640 178.640 178.557 0.083 RESID 53 (M): CA 57.902 57.902 57.069 0.833 RESID 53 (M): CB 32.640 32.640 30.831 1.809 RESID 53 (M): H 8.201 8.201 8.509 -0.308 RESID 54 (H): N 118.707 118.707 120.542 -1.835 RESID 54 (H): HA 4.146 4.146 4.139 0.007 RESID 54 (H): C 178.531 178.531 177.597 0.934 RESID 54 (H): CA 60.012 60.012 60.655 -0.643 RESID 54 (H): CB 30.160 30.160 29.718 0.442 RESID 54 (H): H 8.122 8.122 7.668 0.454 RESID 55 (Y): N 116.875 116.875 118.003 -1.128 RESID 55 (Y): HA 3.868 3.868 4.129 -0.261 RESID 55 (Y): CA 63.737 63.737 61.578 2.159 RESID 55 (Y): CB 39.034 39.034 37.632 1.402 RESID 55 (Y): H 8.480 8.480 8.554 -0.074 RESID 56 (L): N 120.976 120.976 120.719 0.257 RESID 56 (L): HA 3.831 3.831 3.998 -0.167 RESID 56 (L): CA 58.363 58.363 58.413 -0.049 RESID 56 (L): CB 42.392 42.392 41.445 0.947 RESID 56 (L): H 8.452 8.452 8.351 0.101 RESID 57 (G): N 105.050 105.050 106.854 -1.804 RESID 57 (G): CA 47.146 47.146 47.166 -0.020 RESID 57 (G): H 7.710 7.710 8.496 -0.786 RESID 58 (Q): N 119.017 119.017 122.287 -3.270 RESID 58 (Q): HA 3.827 3.827 3.833 -0.006 RESID 58 (Q): CA 58.678 58.678 59.048 -0.370 RESID 58 (Q): CB 28.875 28.875 28.572 0.303 RESID 58 (Q): H 7.649 7.649 8.006 -0.357 RESID 59 (Y): N 120.995 120.995 121.120 -0.125 RESID 59 (Y): HA 3.804 3.804 4.178 -0.374 RESID 59 (Y): C 176.215 176.215 177.716 -1.501 RESID 59 (Y): CA 62.565 62.565 61.915 0.650 RESID 59 (Y): CB 38.603 38.603 38.514 0.090 RESID 59 (Y): H 8.500 8.500 8.325 0.175 RESID 60 (I): N 116.781 116.781 120.038 -3.257 RESID 60 (I): HA 3.275 3.275 3.583 -0.308 RESID 60 (I): C 177.952 177.952 178.348 -0.396 RESID 60 (I): CA 65.670 65.670 65.650 0.020 RESID 60 (I): CB 38.558 38.558 37.990 0.568 RESID 60 (I): H 7.612 7.612 8.678 -1.066 RESID 61 (M): N 115.626 115.626 117.950 -2.324 RESID 61 (M): HA 4.529 4.529 4.174 0.355 RESID 61 (M): C 180.579 180.579 178.813 1.766 RESID 61 (M): CA 57.662 57.662 57.560 0.102 RESID 61 (M): CB 31.449 31.449 31.621 -0.172 RESID 61 (M): H 7.717 7.717 8.020 -0.303 RESID 62 (V): N 120.907 120.907 118.463 2.444 RESID 62 (V): HA 3.829 3.829 3.761 0.068 RESID 62 (V): C 178.786 178.786 177.992 0.794 RESID 62 (V): CA 66.001 66.001 65.338 0.662 RESID 62 (V): CB 31.983 31.983 31.978 0.005 RESID 62 (V): H 9.021 9.021 8.247 0.774 RESID 63 (K): N 116.704 116.704 117.215 -0.511 RESID 63 (K): HA 4.057 4.057 4.225 -0.168 RESID 63 (K): C 174.784 174.784 175.874 -1.090 RESID 63 (K): CA 56.083 56.083 55.381 0.702 RESID 63 (K): CB 31.332 31.332 32.344 -1.012 RESID 63 (K): H 7.824 7.824 7.872 -0.048 RESID 64 (Q): N 115.371 115.371 114.719 0.652 RESID 64 (Q): HA 3.621 3.621 4.217 -0.596 RESID 64 (Q): C 175.550 175.550 175.825 -0.275 RESID 64 (Q): CA 56.979 56.979 56.194 0.785 RESID 64 (Q): CB 26.248 26.248 25.869 0.379 RESID 64 (Q): H 7.653 7.653 8.164 -0.511 RESID 65 (L): N 115.332 115.332 121.138 -5.806 RESID 65 (L): HA 4.435 4.435 4.611 -0.176 RESID 65 (L): C 175.979 175.979 175.586 0.393 RESID 65 (L): CA 54.601 54.601 54.040 0.561 RESID 65 (L): CB 41.936 41.936 40.705 1.231 RESID 65 (L): H 8.059 8.059 8.204 -0.145 RESID 66 (Y): N 113.240 113.240 115.527 -2.287 RESID 66 (Y): HA 5.260 5.260 5.185 0.075 RESID 66 (Y): C 174.107 174.107 174.029 0.078 RESID 66 (Y): CA 54.674 54.674 54.945 -0.271 RESID 66 (Y): CB 39.759 39.759 41.083 -1.324 RESID 66 (Y): H 6.845 6.845 7.269 -0.424 RESID 67 (D): N 122.255 122.255 120.076 2.179 RESID 67 (D): HA 4.435 4.435 4.834 -0.399 RESID 67 (D): C 176.779 176.779 177.279 -0.500 RESID 67 (D): CA 53.786 53.786 52.425 1.361 RESID 67 (D): CB 43.359 43.359 44.101 -0.742 RESID 67 (D): H 8.341 8.341 8.266 0.075 RESID 68 (Q): N 123.090 123.090 123.784 -0.694 RESID 68 (Q): HA 3.881 3.881 4.157 -0.276 RESID 68 (Q): C 177.122 177.122 176.602 0.520 RESID 68 (Q): CA 58.889 58.889 57.970 0.919 RESID 68 (Q): CB 29.065 29.065 28.549 0.516 RESID 68 (Q): H 8.552 8.552 8.688 -0.136 RESID 69 (Q): N 115.295 115.295 118.966 -3.671 RESID 69 (Q): HA 4.339 4.339 4.419 -0.080 RESID 69 (Q): C 176.272 176.272 177.010 -0.738 RESID 69 (Q): CA 56.935 56.935 56.824 0.111 RESID 69 (Q): CB 29.916 29.916 30.288 -0.371 RESID 69 (Q): H 8.347 8.347 8.479 -0.132 RESID 70 (E): N 122.341 122.341 121.550 0.791 RESID 70 (E): HA 4.491 4.491 4.553 -0.062 RESID 70 (E): C 175.832 175.832 176.470 -0.638 RESID 70 (E): CA 55.086 55.086 54.948 0.138 RESID 70 (E): CB 29.538 29.538 27.820 1.718 RESID 70 (E): H 8.237 8.237 8.668 -0.431 RESID 71 (Q): N 119.185 119.185 118.781 0.404 RESID 71 (Q): HA 4.501 4.501 4.349 0.152 RESID 71 (Q): C 173.848 173.848 176.221 -2.373 RESID 71 (Q): CA 59.800 59.800 58.161 1.639 RESID 71 (Q): CB 28.182 28.182 28.930 -0.748 RESID 71 (Q): H 8.206 8.206 7.728 0.478 RESID 72 (H): N 109.549 109.549 111.975 -2.426 RESID 72 (H): HA 4.180 4.180 4.555 -0.375 RESID 72 (H): C 175.790 175.790 174.368 1.422 RESID 72 (H): CA 56.281 56.281 55.144 1.137 RESID 72 (H): CB 31.075 31.075 29.775 1.300 RESID 72 (H): H 7.383 7.383 8.102 -0.719 RESID 73 (M): N 119.174 119.174 120.749 -1.575 RESID 73 (M): HA 4.570 4.570 4.680 -0.110 RESID 73 (M): C 174.242 174.242 173.909 0.333 RESID 73 (M): CA 53.027 53.027 53.821 -0.794 RESID 73 (M): CB 31.709 31.709 34.301 -2.592 RESID 73 (M): H 7.655 7.655 7.449 0.206 RESID 74 (V): N 122.522 122.522 126.336 -3.814 RESID 74 (V): HA 3.923 3.923 4.114 -0.191 RESID 74 (V): C 174.851 174.851 174.587 0.264 RESID 74 (V): CA 61.394 61.394 61.710 -0.316 RESID 74 (V): CB 32.787 32.787 31.964 0.823 RESID 74 (V): H 8.443 8.443 8.635 -0.192 RESID 75 (Y): N 125.773 125.773 124.899 0.874 RESID 75 (Y): HA 4.752 4.752 5.001 -0.249 RESID 75 (Y): C 174.923 174.923 176.254 -1.331 RESID 75 (Y): CA 57.812 57.812 56.729 1.083 RESID 75 (Y): CB 38.633 38.633 39.291 -0.658 RESID 75 (Y): H 8.256 8.256 8.800 -0.544 RESID 76 (C): N 116.702 116.702 120.422 -3.720 RESID 76 (C): HA 4.747 4.747 4.865 -0.118 RESID 76 (C): C 174.231 174.231 176.779 -2.548 RESID 76 (C): CA 56.103 56.103 56.494 -0.391 RESID 76 (C): CB 29.589 29.589 26.475 3.114 RESID 76 (C): H 8.266 8.266 8.347 -0.081 RESID 77 (G): N 111.675 111.675 111.800 -0.125 RESID 77 (G): C 174.662 174.662 174.838 -0.176 RESID 77 (G): CA 47.149 47.149 47.112 0.037 RESID 77 (G): H 8.483 8.483 7.619 0.864 RESID 78 (G): N 113.022 113.022 107.802 5.220 RESID 78 (G): C 172.811 172.811 173.549 -0.738 RESID 78 (G): CA 45.752 45.752 44.165 1.587 RESID 78 (G): H 8.892 8.892 8.056 0.836 RESID 79 (D): N 119.457 119.457 121.158 -1.701 RESID 79 (D): HA 4.892 4.892 4.784 0.108 RESID 79 (D): C 176.302 176.302 177.420 -1.118 RESID 79 (D): CA 53.047 53.047 53.181 -0.134 RESID 79 (D): CB 47.271 47.271 43.410 3.861 RESID 79 (D): H 7.795 7.795 7.799 -0.004 RESID 80 (L): N 128.421 128.421 125.870 2.551 RESID 80 (L): HA 4.064 4.064 4.143 -0.079 RESID 80 (L): C 179.059 179.059 178.348 0.711 RESID 80 (L): CA 58.523 58.523 57.989 0.534 RESID 80 (L): CB 42.647 42.647 41.983 0.664 RESID 80 (L): H 8.549 8.549 8.758 -0.209 RESID 81 (L): N 118.678 118.678 120.276 -1.598 RESID 81 (L): HA 3.867 3.867 4.071 -0.204 RESID 81 (L): C 178.542 178.542 178.435 0.107 RESID 81 (L): CA 58.526 58.526 58.244 0.282 RESID 81 (L): CB 42.649 42.649 41.280 1.369 RESID 81 (L): H 9.974 9.974 9.046 0.928 RESID 82 (G): N 105.642 105.642 105.765 -0.123 RESID 82 (G): C 176.907 176.907 176.517 0.390 RESID 82 (G): CA 47.993 47.993 47.174 0.819 RESID 82 (G): H 7.543 7.543 7.706 -0.163 RESID 83 (E): N 121.762 121.762 122.202 -0.440 RESID 83 (E): HA 3.982 3.982 4.073 -0.091 RESID 83 (E): C 179.215 179.215 179.250 -0.035 RESID 83 (E): CA 59.161 59.161 59.324 -0.163 RESID 83 (E): CB 29.471 29.471 29.381 0.090 RESID 83 (E): H 7.537 7.537 8.252 -0.715 RESID 84 (L): N 118.478 118.478 119.943 -1.465 RESID 84 (L): HA 4.024 4.024 4.105 -0.081 RESID 84 (L): C 178.842 178.842 179.278 -0.436 RESID 84 (L): CA 57.475 57.475 57.358 0.117 RESID 84 (L): CB 42.392 42.392 41.880 0.512 RESID 84 (L): H 7.717 7.717 8.187 -0.469 RESID 85 (L): N 115.268 115.268 113.915 1.353 RESID 85 (L): HA 3.777 3.777 4.188 -0.411 RESID 85 (L): C 177.773 177.773 177.825 -0.052 RESID 85 (L): CA 56.375 56.375 56.250 0.125 RESID 85 (L): CB 43.893 43.893 42.208 1.685 RESID 85 (L): H 8.091 8.091 8.091 0.000 RESID 86 (G): N 107.339 107.339 106.831 0.508 RESID 86 (G): C 174.143 174.143 174.360 -0.217 RESID 86 (G): CA 46.315 46.315 45.114 1.201 RESID 86 (G): H 7.993 7.993 8.035 -0.042 RESID 87 (R): N 113.292 113.292 120.099 -6.807 RESID 87 (R): HA 4.654 4.654 4.615 0.039 RESID 87 (R): C 174.720 174.720 175.393 -0.673 RESID 87 (R): CA 54.160 54.160 54.961 -0.801 RESID 87 (R): CB 34.456 34.456 32.445 2.011 RESID 87 (R): H 7.407 7.407 7.520 -0.113 RESID 88 (Q): N 116.042 116.042 121.816 -5.774 RESID 88 (Q): HA 4.046 4.046 4.427 -0.381 RESID 88 (Q): C 175.946 175.946 175.037 0.909 RESID 88 (Q): CA 57.175 57.175 56.956 0.219 RESID 88 (Q): CB 29.790 29.790 29.373 0.417 RESID 88 (Q): H 8.660 8.660 8.685 -0.025 RESID 89 (S): N 110.533 110.533 110.958 -0.425 RESID 89 (S): HA 5.431 5.431 4.886 0.545 RESID 89 (S): C 173.062 173.062 173.027 0.035 RESID 89 (S): CA 57.019 57.019 56.568 0.451 RESID 89 (S): CB 66.577 66.577 65.690 0.887 RESID 89 (S): H 7.620 7.620 7.485 0.135 RESID 90 (F): N 115.219 115.219 117.433 -2.214 RESID 90 (F): HA 4.695 4.695 4.897 -0.202 RESID 90 (F): C 175.233 175.233 172.512 2.721 RESID 90 (F): CA 57.095 57.095 56.617 0.478 RESID 90 (F): CB 40.346 40.346 40.367 -0.021 RESID 90 (F): H 8.557 8.557 7.571 0.986 RESID 91 (S): N 113.681 113.681 114.925 -1.244 RESID 91 (S): HA 5.391 5.391 5.245 0.146 RESID 91 (S): CA 54.564 54.564 54.458 0.106 RESID 91 (S): CB 65.366 65.366 65.511 -0.145 RESID 91 (S): H 9.006 9.006 8.254 0.752 RESID 92 (V): N 121.388 121.388 120.479 0.909 RESID 92 (V): HA 3.943 3.943 3.967 -0.024 RESID 92 (V): CA 64.195 64.195 65.198 -1.003 RESID 92 (V): CB 31.231 31.231 31.922 -0.691 RESID 92 (V): H 8.983 8.983 8.793 0.190 RESID 93 (K): N 116.161 116.161 117.684 -1.523 RESID 93 (K): HA 3.983 3.983 4.414 -0.431 RESID 93 (K): C 177.088 177.088 176.377 0.711 RESID 93 (K): CA 57.181 57.181 56.408 0.773 RESID 93 (K): CB 32.124 32.124 32.854 -0.730 RESID 93 (K): H 8.078 8.078 7.873 0.205 RESID 94 (D): N 115.406 115.406 120.378 -4.972 RESID 94 (D): HA 4.949 4.949 5.109 -0.160 RESID 94 (D): CA 51.557 51.557 51.726 -0.169 RESID 94 (D): CB 41.445 41.445 42.213 -0.768 RESID 94 (D): H 7.385 7.385 7.896 -0.511 RESID 95 (P): HA 4.437 4.437 4.788 -0.351 RESID 95 (P): CA 63.889 63.889 63.501 0.388 RESID 95 (P): CB 32.760 32.760 32.269 0.491 RESID 96 (S): N 118.819 118.819 117.605 1.214 RESID 96 (S): HA 4.220 4.220 4.283 -0.063 RESID 96 (S): CA 64.406 64.406 64.133 0.272 RESID 96 (S): CB 61.862 61.862 61.195 0.667 RESID 96 (S): H 8.104 8.104 8.754 -0.650 RESID 97 (P): HA 4.349 4.349 4.353 -0.004 RESID 97 (P): CA 65.911 65.911 65.236 0.675 RESID 97 (P): CB 31.495 31.495 31.376 0.119 RESID 98 (L): N 118.063 118.063 120.810 -2.747 RESID 98 (L): HA 3.603 3.603 3.769 -0.166 RESID 98 (L): CA 57.101 57.101 58.009 -0.908 RESID 98 (L): CB 41.396 41.396 41.687 -0.291 RESID 98 (L): H 7.087 7.087 7.414 -0.327 RESID 99 (Y): N 118.063 118.063 118.426 -0.363 RESID 99 (Y): HA 4.144 4.144 3.993 0.151 RESID 99 (Y): C 178.914 178.914 177.914 1.000 RESID 99 (Y): CA 61.268 61.268 62.758 -1.490 RESID 99 (Y): CB 36.968 36.968 38.066 -1.097 RESID 99 (Y): H 7.594 7.594 8.301 -0.707 RESID 100 (D): N 119.682 119.682 119.995 -0.313 RESID 100 (D): HA 4.326 4.326 4.314 0.012 RESID 100 (D): C 177.737 177.737 178.287 -0.550 RESID 100 (D): CA 57.875 57.875 57.375 0.500 RESID 100 (D): CB 41.088 41.088 40.896 0.192 RESID 100 (D): H 8.315 8.315 8.195 0.120 RESID 101 (M): N 118.784 118.784 117.860 0.924 RESID 101 (M): HA 3.969 3.969 4.078 -0.109 RESID 101 (M): C 180.080 180.080 177.985 2.095 RESID 101 (M): CA 59.420 59.420 58.883 0.537 RESID 101 (M): CB 31.642 31.642 32.414 -0.772 RESID 101 (M): H 7.245 7.245 7.861 -0.616 RESID 102 (L): N 121.572 121.572 120.273 1.299 RESID 102 (L): HA 3.701 3.701 3.847 -0.146 RESID 102 (L): C 178.566 178.566 179.379 -0.813 RESID 102 (L): CA 58.743 58.743 57.473 1.270 RESID 102 (L): CB 41.446 41.446 41.314 0.132 RESID 102 (L): H 8.471 8.471 8.191 0.280 RESID 103 (R): N 117.180 117.180 116.201 0.979 RESID 103 (R): HA 3.970 3.970 4.077 -0.107 RESID 103 (R): C 178.818 178.818 177.751 1.067 RESID 103 (R): CA 59.503 59.503 58.972 0.531 RESID 103 (R): CB 30.216 30.216 30.156 0.060 RESID 103 (R): H 7.933 7.933 8.102 -0.169 RESID 104 (K): N 114.206 114.206 115.519 -1.313 RESID 104 (K): HA 4.216 4.216 4.408 -0.192 RESID 104 (K): C 177.556 177.556 176.267 1.289 RESID 104 (K): CA 57.753 57.753 56.515 1.238 RESID 104 (K): CB 34.100 34.100 32.956 1.144 RESID 104 (K): H 7.171 7.171 7.521 -0.350 RESID 105 (N): N 114.097 114.097 117.775 -3.678 RESID 105 (N): HA 4.731 4.731 4.716 0.015 RESID 105 (N): C 172.822 172.822 175.858 -3.036 RESID 105 (N): CA 54.843 54.843 54.259 0.584 RESID 105 (N): CB 42.341 42.341 40.957 1.384 RESID 105 (N): H 7.661 7.661 7.822 -0.161 RESID 106 (L): N 118.656 118.656 120.507 -1.851 RESID 106 (L): HA 4.671 4.671 4.442 0.229 RESID 106 (L): C 175.658 175.658 178.809 -3.151 RESID 106 (L): CA 54.158 54.158 55.239 -1.081 RESID 106 (L): CB 43.610 43.610 42.600 1.010 RESID 106 (L): H 7.440 7.440 8.238 -0.798 RESID 107 (V): N 122.765 122.765 118.279 4.486 RESID 107 (V): HA 4.214 4.214 4.151 0.063 RESID 107 (V): C 176.054 176.054 175.211 0.843 RESID 107 (V): CA 62.143 62.143 61.637 0.506 RESID 107 (V): CB 33.556 33.556 28.794 4.762 RESID 107 (V): H 8.158 8.158 8.099 0.059 RESID 108 (T): N 120.921 120.921 114.921 6.000 RESID 108 (T): HA 4.332 4.332 3.920 0.412 RESID 108 (T): C 174.216 174.216 173.801 0.415 RESID 108 (T): CA 62.726 62.726 63.491 -0.765 RESID 108 (T): CB 69.777 69.777 67.592 2.185 RESID 108 (T): H 8.524 8.524 7.949 0.575 RESID 109 (L): N 125.518 125.518 122.100 3.418 RESID 109 (L): HA 4.355 4.355 4.314 0.041 RESID 109 (L): C 176.523 176.523 175.785 0.738 RESID 109 (L): CA 55.047 55.047 54.764 0.283 RESID 109 (L): CB 42.590 42.590 42.156 0.434 RESID 109 (L): H 8.312 8.312 8.068 0.244 RESID 110 (A): N 125.099 125.099 125.875 -0.776 RESID 110 (A): HA 4.366 4.366 4.738 -0.372 RESID 110 (A): C 176.847 176.847 175.709 1.138 RESID 110 (A): CA 52.628 52.628 51.478 1.150 RESID 110 (A): CB 19.706 19.706 20.893 -1.187 RESID 110 (A): H 8.257 8.257 8.094 0.163 N HA C CA CB H RESID 25 (N): -4.860 -0.235 0.629 1.740 -1.201 -0.053 RESID 26 (Q): -0.801 0.319 0.784 -0.723 3.342 -0.332 RESID 27 (V): -8.183 0.542 0.046 -2.706 1.822 1.117 RESID 28 (R): -5.073 0.671 ----- -0.834 0.931 0.509 RESID 29 (P): ----- 0.212 ----- -0.112 -1.742 ----- RESID 30 (K): 2.294 -0.243 -0.406 2.566 -0.625 0.266 RESID 31 (L): -4.977 -0.156 ----- 0.250 -0.605 -0.345 RESID 32 (P): ----- -0.079 ----- 1.563 0.587 ----- RESID 33 (L): -4.769 -0.361 -0.195 0.936 -1.161 -0.790 RESID 34 (L): -0.117 -0.451 -0.979 -0.325 0.674 -0.404 RESID 35 (K): -2.074 -0.142 1.023 1.554 0.941 -0.194 RESID 36 (I): 0.126 -0.161 -1.348 1.216 1.393 -0.748 RESID 37 (L): -3.409 -0.005 1.152 0.212 -1.628 0.543 RESID 38 (H): -0.439 0.519 2.049 -1.736 0.861 0.373 RESID 39 (A): 2.471 0.112 0.093 0.951 -0.458 -0.134 RESID 40 (A): -0.946 0.129 -1.684 -1.106 1.797 -0.341 RESID 41 (G): -0.587 ----- 0.054 0.396 ----- -0.079 RESID 42 (A): 1.158 -0.680 0.926 0.958 -0.665 -0.096 RESID 43 (Q): -0.242 0.795 0.071 -0.846 1.497 0.227 RESID 44 (G): -4.654 ----- -0.626 -0.150 ----- 0.318 RESID 45 (E): -8.020 0.593 -0.664 0.642 4.361 -0.507 RESID 46 (M): -3.848 0.694 0.786 -0.294 1.442 -0.006 RESID 47 (F): 0.137 0.025 0.386 2.315 6.310 0.682 RESID 48 (T): -2.353 0.441 0.668 0.465 0.087 -0.075 RESID 49 (V): -0.116 -0.259 0.507 1.519 -0.426 0.054 RESID 50 (K): 1.638 -0.048 1.576 0.685 1.283 -0.291 RESID 51 (E): -0.861 -0.076 -0.210 0.796 1.281 0.021 RESID 52 (V): -2.255 -0.279 -0.860 0.929 -0.456 -0.477 RESID 53 (M): -2.047 0.092 0.083 0.833 1.809 -0.308 RESID 54 (H): -1.835 0.007 0.934 -0.643 0.442 0.454 RESID 55 (Y): -1.128 -0.261 ----- 2.159 1.402 -0.074 RESID 56 (L): 0.257 -0.167 ----- -0.049 0.947 0.101 RESID 57 (G): -1.804 ----- ----- -0.020 ----- -0.786 RESID 58 (Q): -3.270 -0.006 ----- -0.370 0.303 -0.357 RESID 59 (Y): -0.125 -0.374 -1.501 0.650 0.090 0.175 RESID 60 (I): -3.257 -0.308 -0.396 0.020 0.568 -1.066 RESID 61 (M): -2.324 0.355 1.766 0.102 -0.172 -0.303 RESID 62 (V): 2.444 0.068 0.794 0.662 0.005 0.774 RESID 63 (K): -0.511 -0.168 -1.090 0.702 -1.012 -0.048 RESID 64 (Q): 0.652 -0.596 -0.275 0.785 0.379 -0.511 RESID 65 (L): -5.806 -0.176 0.393 0.561 1.231 -0.145 RESID 66 (Y): -2.287 0.075 0.078 -0.271 -1.324 -0.424 RESID 67 (D): 2.179 -0.399 -0.500 1.361 -0.742 0.075 RESID 68 (Q): -0.694 -0.276 0.520 0.919 0.516 -0.136 RESID 69 (Q): -3.671 -0.080 -0.738 0.111 -0.371 -0.132 RESID 70 (E): 0.791 -0.062 -0.638 0.138 1.718 -0.431 RESID 71 (Q): 0.404 0.152 -2.373 1.639 -0.748 0.478 RESID 72 (H): -2.426 -0.375 1.422 1.137 1.300 -0.719 RESID 73 (M): -1.575 -0.110 0.333 -0.794 -2.592 0.206 RESID 74 (V): -3.814 -0.191 0.264 -0.316 0.823 -0.192 RESID 75 (Y): 0.874 -0.249 -1.331 1.083 -0.658 -0.544 RESID 76 (C): -3.720 -0.118 -2.548 -0.391 3.114 -0.081 RESID 77 (G): -0.125 ----- -0.176 0.037 ----- 0.864 RESID 78 (G): 5.220 ----- -0.738 1.587 ----- 0.836 RESID 79 (D): -1.701 0.108 -1.118 -0.134 3.861 -0.004 RESID 80 (L): 2.551 -0.079 0.711 0.534 0.664 -0.209 RESID 81 (L): -1.598 -0.204 0.107 0.282 1.369 0.928 RESID 82 (G): -0.123 ----- 0.390 0.819 ----- -0.163 RESID 83 (E): -0.440 -0.091 -0.035 -0.163 0.090 -0.715 RESID 84 (L): -1.465 -0.081 -0.436 0.117 0.512 -0.469 RESID 85 (L): 1.353 -0.411 -0.052 0.125 1.685 0.000 RESID 86 (G): 0.508 ----- -0.217 1.201 ----- -0.042 RESID 87 (R): -6.807 0.039 -0.673 -0.801 2.011 -0.113 RESID 88 (Q): -5.774 -0.381 0.909 0.219 0.417 -0.025 RESID 89 (S): -0.425 0.545 0.035 0.451 0.887 0.135 RESID 90 (F): -2.214 -0.202 2.721 0.478 -0.021 0.986 RESID 91 (S): -1.244 0.146 ----- 0.106 -0.145 0.752 RESID 92 (V): 0.909 -0.024 ----- -1.003 -0.691 0.190 RESID 93 (K): -1.523 -0.431 0.711 0.773 -0.730 0.205 RESID 94 (D): -4.972 -0.160 ----- -0.169 -0.768 -0.511 RESID 95 (P): ----- -0.351 ----- 0.388 0.491 ----- RESID 96 (S): 1.214 -0.063 ----- 0.272 0.667 -0.650 RESID 97 (P): ----- -0.004 ----- 0.675 0.119 ----- RESID 98 (L): -2.747 -0.166 ----- -0.908 -0.291 -0.327 RESID 99 (Y): -0.363 0.151 1.000 -1.490 -1.097 -0.707 RESID 100 (D): -0.313 0.012 -0.550 0.500 0.192 0.120 RESID 101 (M): 0.924 -0.109 2.095 0.537 -0.772 -0.616 RESID 102 (L): 1.299 -0.146 -0.813 1.270 0.132 0.280 RESID 103 (R): 0.979 -0.107 1.067 0.531 0.060 -0.169 RESID 104 (K): -1.313 -0.192 1.289 1.238 1.144 -0.350 RESID 105 (N): -3.678 0.015 -3.036 0.584 1.384 -0.161 RESID 106 (L): -1.851 0.229 -3.151 -1.081 1.010 -0.798 RESID 107 (V): 4.486 0.063 0.843 0.506 4.762 0.059 RESID 108 (T): 6.000 0.412 0.415 -0.765 2.185 0.575 RESID 109 (L): 3.418 0.041 0.738 0.283 0.434 0.244 RESID 110 (A): -0.776 -0.372 1.138 1.150 -1.187 0.163 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 83 Average Difference: 1.140 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 94 Average Difference: 0.039 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 72 Average Difference: -0.027 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 87 Average Difference: -0.341 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 80 Average Difference: -0.593 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 83 Average Difference: 0.057 +/- 0.459 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.706 -1.037 RESID 24 (I): HA 4.147 4.147 3.986 0.161 RESID 24 (I): C 175.650 175.650 176.431 -0.781 RESID 24 (I): CA 61.342 61.342 62.046 -0.704 RESID 24 (I): CB 38.977 38.977 37.711 1.266 RESID 24 (I): H 8.122 8.122 8.475 -0.353 RESID 25 (N): N 121.886 121.886 123.616 -1.730 RESID 25 (N): HA 4.702 4.702 4.584 0.118 RESID 25 (N): C 174.775 174.775 174.682 0.093 RESID 25 (N): CA 53.730 53.730 54.183 -0.453 RESID 25 (N): CB 39.301 39.301 39.323 -0.022 RESID 25 (N): H 8.436 8.436 8.851 -0.415 RESID 26 (Q): N 118.706 118.706 117.409 1.297 RESID 26 (Q): HA 4.582 4.582 4.539 0.043 RESID 26 (Q): C 175.291 175.291 173.773 1.518 RESID 26 (Q): CA 55.640 55.640 55.241 0.399 RESID 26 (Q): CB 32.218 32.218 30.084 2.134 RESID 26 (Q): H 8.208 8.208 8.019 0.189 RESID 27 (V): N 113.658 113.658 121.130 -7.472 RESID 27 (V): HA 4.876 4.876 4.431 0.445 RESID 27 (V): C 173.900 173.900 174.034 -0.134 RESID 27 (V): CA 59.116 59.116 61.867 -2.751 RESID 27 (V): CB 36.014 36.014 34.677 1.337 RESID 27 (V): H 9.401 9.401 8.399 1.002 RESID 28 (R): N 121.535 121.535 126.055 -4.520 RESID 28 (R): HA 5.457 5.457 4.817 0.640 RESID 28 (R): CA 52.571 52.571 53.921 -1.350 RESID 28 (R): CB 33.652 33.652 33.245 0.407 RESID 28 (R): H 8.904 8.904 8.621 0.283 RESID 29 (P): HA 5.009 5.009 4.925 0.084 RESID 29 (P): CA 61.940 61.940 61.962 -0.022 RESID 29 (P): CB 32.254 32.254 33.864 -1.610 RESID 30 (K): N 121.258 121.258 119.171 2.087 RESID 30 (K): HA 4.201 4.201 4.449 -0.248 RESID 30 (K): C 177.557 177.557 176.622 0.935 RESID 30 (K): CA 57.385 57.385 55.270 2.115 RESID 30 (K): CB 33.850 33.850 34.832 -0.982 RESID 30 (K): H 8.477 8.477 8.103 0.374 RESID 31 (L): N 121.577 121.577 126.261 -4.684 RESID 31 (L): HA 4.062 4.062 4.213 -0.151 RESID 31 (L): CA 60.196 60.196 59.296 0.900 RESID 31 (L): CB 39.775 39.775 39.293 0.482 RESID 31 (L): H 8.599 8.599 8.935 -0.336 RESID 32 (P): HA 4.137 4.137 4.197 -0.060 RESID 32 (P): CA 66.485 66.485 65.620 0.865 RESID 32 (P): CB 31.586 31.586 31.161 0.425 RESID 33 (L): N 113.299 113.299 118.890 -5.591 RESID 33 (L): HA 3.975 3.975 4.246 -0.271 RESID 33 (L): C 177.726 177.726 178.312 -0.586 RESID 33 (L): CA 56.140 56.140 56.061 0.079 RESID 33 (L): CB 41.830 41.830 41.564 0.266 RESID 33 (L): H 6.610 6.610 7.792 -1.182 RESID 34 (L): N 121.730 121.730 122.171 -0.441 RESID 34 (L): HA 3.396 3.396 3.842 -0.446 RESID 34 (L): C 177.467 177.467 178.429 -0.962 RESID 34 (L): CA 58.261 58.261 58.678 -0.417 RESID 34 (L): CB 41.836 41.836 41.712 0.124 RESID 34 (L): H 8.411 8.411 8.776 -0.365 RESID 35 (K): N 114.927 114.927 118.152 -3.225 RESID 35 (K): HA 3.804 3.804 3.918 -0.114 RESID 35 (K): C 180.207 180.207 178.922 1.285 RESID 35 (K): CA 60.140 60.140 59.140 1.000 RESID 35 (K): CB 32.569 32.569 31.709 0.860 RESID 35 (K): H 7.964 7.964 7.960 0.004 RESID 36 (I): N 119.935 119.935 119.619 0.316 RESID 36 (I): HA 3.303 3.303 3.627 -0.324 RESID 36 (I): C 176.418 176.418 178.229 -1.811 RESID 36 (I): CA 64.484 64.484 62.976 1.508 RESID 36 (I): CB 37.629 37.629 36.422 1.207 RESID 36 (I): H 6.739 6.739 7.091 -0.352 RESID 37 (L): N 116.682 116.682 120.794 -4.112 RESID 37 (L): HA 3.528 3.528 3.426 0.102 RESID 37 (L): C 180.263 180.263 179.045 1.218 RESID 37 (L): CA 58.225 58.225 58.364 -0.139 RESID 37 (L): CB 39.142 39.142 40.790 -1.648 RESID 37 (L): H 7.633 7.633 8.036 -0.403 RESID 38 (H): N 117.463 117.463 117.779 -0.316 RESID 38 (H): HA 4.682 4.682 4.124 0.558 RESID 38 (H): C 179.936 179.936 177.836 2.100 RESID 38 (H): CA 57.291 57.291 59.182 -1.891 RESID 38 (H): CB 30.732 30.732 29.945 0.787 RESID 38 (H): H 8.932 8.932 8.685 0.247 RESID 39 (A): N 124.102 124.102 121.715 2.387 RESID 39 (A): HA 4.251 4.251 4.146 0.105 RESID 39 (A): C 178.764 178.764 178.556 0.208 RESID 39 (A): CA 55.123 55.123 54.142 0.980 RESID 39 (A): CB 18.111 18.111 18.637 -0.526 RESID 39 (A): H 7.951 7.951 8.084 -0.133 RESID 40 (A): N 118.164 118.164 118.808 -0.644 RESID 40 (A): HA 4.421 4.421 4.333 0.088 RESID 40 (A): C 176.261 176.261 177.579 -1.318 RESID 40 (A): CA 52.136 52.136 52.741 -0.605 RESID 40 (A): CB 21.112 21.112 19.319 1.793 RESID 40 (A): H 7.647 7.647 8.052 -0.405 RESID 41 (G): N 103.894 103.894 104.096 -0.202 RESID 41 (G): C 174.412 174.412 174.258 0.154 RESID 41 (G): CA 44.854 44.854 44.732 0.122 RESID 41 (G): H 7.677 7.677 7.727 -0.050 RESID 42 (A): N 123.549 123.549 122.872 0.677 RESID 42 (A): HA 3.630 3.630 4.242 -0.612 RESID 42 (A): C 175.956 175.956 175.613 0.343 RESID 42 (A): CA 52.680 52.680 51.647 1.033 RESID 42 (A): CB 19.233 19.233 19.747 -0.514 RESID 42 (A): H 7.559 7.559 7.582 -0.023 RESID 43 (Q): N 117.516 117.516 117.550 -0.034 RESID 43 (Q): HA 4.378 4.378 3.813 0.565 RESID 43 (Q): C 175.528 175.528 175.323 0.205 RESID 43 (Q): CA 54.619 54.619 55.230 -0.612 RESID 43 (Q): CB 32.196 32.196 30.532 1.664 RESID 43 (Q): H 8.531 8.531 8.417 0.114 RESID 44 (G): N 108.084 108.084 112.364 -4.280 RESID 44 (G): C 174.073 174.073 174.237 -0.164 RESID 44 (G): CA 44.623 44.623 45.108 -0.485 RESID 44 (G): H 8.535 8.535 8.373 0.162 RESID 45 (E): N 114.485 114.485 118.031 -3.546 RESID 45 (E): HA 4.610 4.610 4.250 0.360 RESID 45 (E): C 174.007 174.007 174.759 -0.752 RESID 45 (E): CA 56.850 56.850 55.968 0.882 RESID 45 (E): CB 33.035 33.035 30.241 2.794 RESID 45 (E): H 8.293 8.293 8.552 -0.259 RESID 46 (M): N 115.370 115.370 120.011 -4.641 RESID 46 (M): HA 5.047 5.047 4.297 0.750 RESID 46 (M): C 174.637 174.637 174.066 0.571 RESID 46 (M): CA 54.239 54.239 54.656 -0.417 RESID 46 (M): CB 35.727 35.727 34.116 1.611 RESID 46 (M): H 6.871 6.871 7.058 -0.187 RESID 47 (F): N 118.922 118.922 120.957 -2.035 RESID 47 (F): HA 5.104 5.104 5.042 0.062 RESID 47 (F): C 175.742 175.742 175.488 0.254 RESID 47 (F): CA 57.365 57.365 55.217 2.148 RESID 47 (F): CB 46.882 46.882 40.744 6.138 RESID 47 (F): H 8.611 8.611 8.204 0.407 RESID 48 (T): N 110.603 110.603 112.810 -2.207 RESID 48 (T): HA 4.982 4.982 4.478 0.504 RESID 48 (T): C 176.666 176.666 176.473 0.193 RESID 48 (T): CA 61.021 61.021 60.680 0.341 RESID 48 (T): CB 71.136 71.136 70.568 0.568 RESID 48 (T): H 9.113 9.113 9.320 -0.207 RESID 49 (V): N 121.595 121.595 120.486 1.109 RESID 49 (V): HA 3.393 3.393 3.591 -0.198 RESID 49 (V): C 177.726 177.726 178.247 -0.521 RESID 49 (V): CA 68.209 68.209 67.570 0.639 RESID 49 (V): CB 31.361 31.361 31.101 0.260 RESID 49 (V): H 9.074 9.074 8.917 0.157 RESID 50 (K): N 118.504 118.504 118.346 0.158 RESID 50 (K): HA 3.959 3.959 3.984 -0.025 RESID 50 (K): C 180.060 180.060 179.232 0.828 RESID 50 (K): CA 59.920 59.920 59.790 0.130 RESID 50 (K): CB 32.807 32.807 31.909 0.898 RESID 50 (K): H 8.131 8.131 8.672 -0.541 RESID 51 (E): N 119.547 119.547 119.695 -0.148 RESID 51 (E): HA 4.038 4.038 4.034 0.004 RESID 51 (E): C 178.583 178.583 178.791 -0.208 RESID 51 (E): CA 59.856 59.856 59.328 0.528 RESID 51 (E): CB 31.402 31.402 29.880 1.522 RESID 51 (E): H 7.882 7.882 7.694 0.188 RESID 52 (V): N 119.078 119.078 121.059 -1.981 RESID 52 (V): HA 3.254 3.254 3.722 -0.468 RESID 52 (V): C 177.546 177.546 178.432 -0.886 RESID 52 (V): CA 67.861 67.861 66.999 0.862 RESID 52 (V): CB 31.231 31.231 31.426 -0.195 RESID 52 (V): H 8.258 8.258 8.851 -0.593 RESID 53 (M): N 114.606 114.606 116.697 -2.091 RESID 53 (M): HA 4.231 4.231 4.204 0.027 RESID 53 (M): C 178.640 178.640 178.491 0.149 RESID 53 (M): CA 57.902 57.902 57.151 0.751 RESID 53 (M): CB 32.640 32.640 30.615 2.025 RESID 53 (M): H 8.201 8.201 8.417 -0.216 RESID 54 (H): N 118.707 118.707 121.358 -2.651 RESID 54 (H): HA 4.146 4.146 4.094 0.052 RESID 54 (H): C 178.531 178.531 177.355 1.176 RESID 54 (H): CA 60.012 60.012 60.909 -0.897 RESID 54 (H): CB 30.160 30.160 29.663 0.497 RESID 54 (H): H 8.122 8.122 7.715 0.407 RESID 55 (Y): N 116.875 116.875 118.153 -1.278 RESID 55 (Y): HA 3.868 3.868 4.075 -0.207 RESID 55 (Y): CA 63.737 63.737 61.401 2.336 RESID 55 (Y): CB 39.034 39.034 37.608 1.426 RESID 55 (Y): H 8.480 8.480 8.451 0.029 RESID 56 (L): N 120.976 120.976 120.007 0.969 RESID 56 (L): HA 3.831 3.831 3.855 -0.024 RESID 56 (L): CA 58.363 58.363 57.975 0.388 RESID 56 (L): CB 42.392 42.392 41.532 0.860 RESID 56 (L): H 8.452 8.452 8.298 0.154 RESID 57 (G): N 105.050 105.050 106.459 -1.409 RESID 57 (G): CA 47.146 47.146 47.239 -0.093 RESID 57 (G): H 7.710 7.710 8.492 -0.782 RESID 58 (Q): N 119.017 119.017 121.815 -2.798 RESID 58 (Q): HA 3.827 3.827 3.936 -0.109 RESID 58 (Q): CA 58.678 58.678 58.332 0.346 RESID 58 (Q): CB 28.875 28.875 28.101 0.774 RESID 58 (Q): H 7.649 7.649 8.290 -0.641 RESID 59 (Y): N 120.995 120.995 122.420 -1.425 RESID 59 (Y): HA 3.804 3.804 4.180 -0.376 RESID 59 (Y): C 176.215 176.215 177.363 -1.148 RESID 59 (Y): CA 62.565 62.565 62.116 0.449 RESID 59 (Y): CB 38.603 38.603 38.652 -0.049 RESID 59 (Y): H 8.500 8.500 8.213 0.287 RESID 60 (I): N 116.781 116.781 120.178 -3.397 RESID 60 (I): HA 3.275 3.275 3.612 -0.337 RESID 60 (I): C 177.952 177.952 178.275 -0.323 RESID 60 (I): CA 65.670 65.670 65.897 -0.227 RESID 60 (I): CB 38.558 38.558 37.853 0.705 RESID 60 (I): H 7.612 7.612 8.414 -0.802 RESID 61 (M): N 115.626 115.626 118.319 -2.693 RESID 61 (M): HA 4.529 4.529 4.167 0.362 RESID 61 (M): C 180.579 180.579 178.524 2.055 RESID 61 (M): CA 57.662 57.662 58.467 -0.805 RESID 61 (M): CB 31.449 31.449 32.029 -0.580 RESID 61 (M): H 7.717 7.717 8.013 -0.296 RESID 62 (V): N 120.907 120.907 119.107 1.800 RESID 62 (V): HA 3.829 3.829 3.762 0.067 RESID 62 (V): C 178.786 178.786 177.930 0.856 RESID 62 (V): CA 66.001 66.001 65.673 0.328 RESID 62 (V): CB 31.983 31.983 31.854 0.129 RESID 62 (V): H 9.021 9.021 8.134 0.887 RESID 63 (K): N 116.704 116.704 118.602 -1.898 RESID 63 (K): HA 4.057 4.057 4.163 -0.106 RESID 63 (K): C 174.784 174.784 176.007 -1.223 RESID 63 (K): CA 56.083 56.083 55.731 0.352 RESID 63 (K): CB 31.332 31.332 32.348 -1.016 RESID 63 (K): H 7.824 7.824 8.010 -0.186 RESID 64 (Q): N 115.371 115.371 113.630 1.741 RESID 64 (Q): HA 3.621 3.621 4.176 -0.555 RESID 64 (Q): C 175.550 175.550 175.595 -0.045 RESID 64 (Q): CA 56.979 56.979 56.333 0.646 RESID 64 (Q): CB 26.248 26.248 25.974 0.274 RESID 64 (Q): H 7.653 7.653 8.138 -0.485 RESID 65 (L): N 115.332 115.332 120.995 -5.663 RESID 65 (L): HA 4.435 4.435 4.641 -0.206 RESID 65 (L): C 175.979 175.979 175.561 0.418 RESID 65 (L): CA 54.601 54.601 53.894 0.707 RESID 65 (L): CB 41.936 41.936 40.622 1.314 RESID 65 (L): H 8.059 8.059 8.263 -0.204 RESID 66 (Y): N 113.240 113.240 114.872 -1.632 RESID 66 (Y): HA 5.260 5.260 5.085 0.175 RESID 66 (Y): C 174.107 174.107 173.776 0.331 RESID 66 (Y): CA 54.674 54.674 55.190 -0.516 RESID 66 (Y): CB 39.759 39.759 40.830 -1.071 RESID 66 (Y): H 6.845 6.845 7.274 -0.429 RESID 67 (D): N 122.255 122.255 121.098 1.157 RESID 67 (D): HA 4.435 4.435 4.873 -0.438 RESID 67 (D): C 176.779 176.779 176.910 -0.131 RESID 67 (D): CA 53.786 53.786 53.033 0.752 RESID 67 (D): CB 43.359 43.359 43.941 -0.582 RESID 67 (D): H 8.341 8.341 8.336 0.005 RESID 68 (Q): N 123.090 123.090 123.625 -0.535 RESID 68 (Q): HA 3.881 3.881 4.150 -0.269 RESID 68 (Q): C 177.122 177.122 176.670 0.452 RESID 68 (Q): CA 58.889 58.889 58.071 0.818 RESID 68 (Q): CB 29.065 29.065 28.640 0.425 RESID 68 (Q): H 8.552 8.552 8.682 -0.130 RESID 69 (Q): N 115.295 115.295 119.291 -3.996 RESID 69 (Q): HA 4.339 4.339 4.400 -0.061 RESID 69 (Q): C 176.272 176.272 176.722 -0.450 RESID 69 (Q): CA 56.935 56.935 56.456 0.479 RESID 69 (Q): CB 29.916 29.916 30.462 -0.546 RESID 69 (Q): H 8.347 8.347 8.501 -0.154 RESID 70 (E): N 122.341 122.341 122.189 0.152 RESID 70 (E): HA 4.491 4.491 4.414 0.077 RESID 70 (E): C 175.832 175.832 176.504 -0.672 RESID 70 (E): CA 55.086 55.086 55.277 -0.191 RESID 70 (E): CB 29.538 29.538 28.664 0.874 RESID 70 (E): H 8.237 8.237 8.743 -0.506 RESID 71 (Q): N 119.185 119.185 118.854 0.331 RESID 71 (Q): HA 4.501 4.501 4.392 0.109 RESID 71 (Q): C 173.848 173.848 176.272 -2.424 RESID 71 (Q): CA 59.800 59.800 57.828 1.972 RESID 71 (Q): CB 28.182 28.182 28.869 -0.687 RESID 71 (Q): H 8.206 8.206 7.646 0.560 RESID 72 (H): N 109.549 109.549 111.648 -2.099 RESID 72 (H): HA 4.180 4.180 4.501 -0.321 RESID 72 (H): C 175.790 175.790 174.253 1.537 RESID 72 (H): CA 56.281 56.281 54.107 2.174 RESID 72 (H): CB 31.075 31.075 29.235 1.840 RESID 72 (H): H 7.383 7.383 7.947 -0.564 RESID 73 (M): N 119.174 119.174 120.763 -1.589 RESID 73 (M): HA 4.570 4.570 4.798 -0.228 RESID 73 (M): C 174.242 174.242 174.234 0.008 RESID 73 (M): CA 53.027 53.027 54.126 -1.099 RESID 73 (M): CB 31.709 31.709 35.140 -3.431 RESID 73 (M): H 7.655 7.655 8.011 -0.356 RESID 74 (V): N 122.522 122.522 124.948 -2.426 RESID 74 (V): HA 3.923 3.923 4.307 -0.384 RESID 74 (V): C 174.851 174.851 174.313 0.538 RESID 74 (V): CA 61.394 61.394 60.583 0.811 RESID 74 (V): CB 32.787 32.787 32.633 0.154 RESID 74 (V): H 8.443 8.443 8.742 -0.299 RESID 75 (Y): N 125.773 125.773 124.660 1.113 RESID 75 (Y): HA 4.752 4.752 5.060 -0.308 RESID 75 (Y): C 174.923 174.923 176.503 -1.580 RESID 75 (Y): CA 57.812 57.812 56.841 0.971 RESID 75 (Y): CB 38.633 38.633 38.169 0.464 RESID 75 (Y): H 8.256 8.256 8.995 -0.739 RESID 76 (C): N 116.702 116.702 123.882 -7.180 RESID 76 (C): HA 4.747 4.747 4.525 0.222 RESID 76 (C): C 174.231 174.231 176.553 -2.322 RESID 76 (C): CA 56.103 56.103 58.693 -2.590 RESID 76 (C): CB 29.589 29.589 25.276 4.313 RESID 76 (C): H 8.266 8.266 8.730 -0.464 RESID 77 (G): N 111.675 111.675 111.070 0.605 RESID 77 (G): C 174.662 174.662 174.930 -0.268 RESID 77 (G): CA 47.149 47.149 47.170 -0.021 RESID 77 (G): H 8.483 8.483 7.874 0.609 RESID 78 (G): N 113.022 113.022 107.460 5.562 RESID 78 (G): C 172.811 172.811 173.243 -0.432 RESID 78 (G): CA 45.752 45.752 44.537 1.215 RESID 78 (G): H 8.892 8.892 8.165 0.727 RESID 79 (D): N 119.457 119.457 120.871 -1.414 RESID 79 (D): HA 4.892 4.892 4.876 0.016 RESID 79 (D): C 176.302 176.302 177.244 -0.942 RESID 79 (D): CA 53.047 53.047 53.338 -0.291 RESID 79 (D): CB 47.271 47.271 43.436 3.835 RESID 79 (D): H 7.795 7.795 7.762 0.033 RESID 80 (L): N 128.421 128.421 126.612 1.809 RESID 80 (L): HA 4.064 4.064 4.126 -0.062 RESID 80 (L): C 179.059 179.059 178.019 1.040 RESID 80 (L): CA 58.523 58.523 57.741 0.782 RESID 80 (L): CB 42.647 42.647 42.324 0.323 RESID 80 (L): H 8.549 8.549 8.709 -0.160 RESID 81 (L): N 118.678 118.678 120.453 -1.775 RESID 81 (L): HA 3.867 3.867 4.053 -0.186 RESID 81 (L): C 178.542 178.542 178.408 0.134 RESID 81 (L): CA 58.526 58.526 58.136 0.390 RESID 81 (L): CB 42.649 42.649 41.274 1.375 RESID 81 (L): H 9.974 9.974 9.045 0.929 RESID 82 (G): N 105.642 105.642 105.984 -0.342 RESID 82 (G): C 176.907 176.907 176.436 0.471 RESID 82 (G): CA 47.993 47.993 47.226 0.767 RESID 82 (G): H 7.543 7.543 7.686 -0.143 RESID 83 (E): N 121.762 121.762 122.257 -0.495 RESID 83 (E): HA 3.982 3.982 4.024 -0.042 RESID 83 (E): C 179.215 179.215 179.322 -0.107 RESID 83 (E): CA 59.161 59.161 59.258 -0.097 RESID 83 (E): CB 29.471 29.471 29.459 0.012 RESID 83 (E): H 7.537 7.537 8.168 -0.631 RESID 84 (L): N 118.478 118.478 119.652 -1.174 RESID 84 (L): HA 4.024 4.024 4.073 -0.049 RESID 84 (L): C 178.842 178.842 178.330 0.512 RESID 84 (L): CA 57.475 57.475 57.254 0.221 RESID 84 (L): CB 42.392 42.392 42.073 0.319 RESID 84 (L): H 7.717 7.717 8.155 -0.438 RESID 85 (L): N 115.268 115.268 113.996 1.272 RESID 85 (L): HA 3.777 3.777 4.229 -0.452 RESID 85 (L): C 177.773 177.773 177.971 -0.198 RESID 85 (L): CA 56.375 56.375 55.908 0.467 RESID 85 (L): CB 43.893 43.893 42.413 1.480 RESID 85 (L): H 8.091 8.091 7.936 0.155 RESID 86 (G): N 107.339 107.339 107.072 0.267 RESID 86 (G): C 174.143 174.143 174.311 -0.168 RESID 86 (G): CA 46.315 46.315 45.076 1.239 RESID 86 (G): H 7.993 7.993 8.068 -0.075 RESID 87 (R): N 113.292 113.292 119.541 -6.249 RESID 87 (R): HA 4.654 4.654 4.631 0.023 RESID 87 (R): C 174.720 174.720 175.468 -0.748 RESID 87 (R): CA 54.160 54.160 55.116 -0.956 RESID 87 (R): CB 34.456 34.456 32.576 1.880 RESID 87 (R): H 7.407 7.407 7.451 -0.044 RESID 88 (Q): N 116.042 116.042 121.663 -5.621 RESID 88 (Q): HA 4.046 4.046 4.316 -0.270 RESID 88 (Q): C 175.946 175.946 175.044 0.902 RESID 88 (Q): CA 57.175 57.175 57.614 -0.439 RESID 88 (Q): CB 29.790 29.790 29.364 0.426 RESID 88 (Q): H 8.660 8.660 8.696 -0.036 RESID 89 (S): N 110.533 110.533 110.152 0.381 RESID 89 (S): HA 5.431 5.431 4.926 0.505 RESID 89 (S): C 173.062 173.062 173.079 -0.017 RESID 89 (S): CA 57.019 57.019 56.385 0.634 RESID 89 (S): CB 66.577 66.577 65.830 0.747 RESID 89 (S): H 7.620 7.620 7.442 0.178 RESID 90 (F): N 115.219 115.219 117.373 -2.154 RESID 90 (F): HA 4.695 4.695 4.853 -0.158 RESID 90 (F): C 175.233 175.233 172.622 2.611 RESID 90 (F): CA 57.095 57.095 56.982 0.113 RESID 90 (F): CB 40.346 40.346 40.337 0.009 RESID 90 (F): H 8.557 8.557 7.642 0.915 RESID 91 (S): N 113.681 113.681 113.852 -0.171 RESID 91 (S): HA 5.391 5.391 4.972 0.419 RESID 91 (S): CA 54.564 54.564 56.777 -2.213 RESID 91 (S): CB 65.366 65.366 67.271 -1.905 RESID 91 (S): H 9.006 9.006 8.270 0.736 RESID 92 (V): N 121.388 121.388 120.886 0.502 RESID 92 (V): HA 3.943 3.943 3.902 0.041 RESID 92 (V): CA 64.195 64.195 63.954 0.241 RESID 92 (V): CB 31.231 31.231 31.995 -0.764 RESID 92 (V): H 8.983 8.983 8.674 0.309 RESID 93 (K): N 116.161 116.161 115.613 0.548 RESID 93 (K): HA 3.983 3.983 4.330 -0.347 RESID 93 (K): C 177.088 177.088 176.237 0.851 RESID 93 (K): CA 57.181 57.181 56.730 0.451 RESID 93 (K): CB 32.124 32.124 32.316 -0.193 RESID 93 (K): H 8.078 8.078 7.415 0.663 RESID 94 (D): N 115.406 115.406 120.533 -5.127 RESID 94 (D): HA 4.949 4.949 5.010 -0.061 RESID 94 (D): CA 51.557 51.557 51.228 0.329 RESID 94 (D): CB 41.445 41.445 41.329 0.116 RESID 94 (D): H 7.385 7.385 7.820 -0.435 RESID 95 (P): HA 4.437 4.437 4.626 -0.189 RESID 95 (P): CA 63.889 63.889 63.343 0.546 RESID 95 (P): CB 32.760 32.760 31.582 1.177 RESID 96 (S): N 118.819 118.819 117.039 1.780 RESID 96 (S): HA 4.220 4.220 4.290 -0.070 RESID 96 (S): CA 64.406 64.406 63.402 1.004 RESID 96 (S): CB 61.862 61.862 61.931 -0.069 RESID 96 (S): H 8.104 8.104 8.045 0.059 RESID 97 (P): HA 4.349 4.349 4.308 0.041 RESID 97 (P): CA 65.911 65.911 65.138 0.773 RESID 97 (P): CB 31.495 31.495 31.195 0.300 RESID 98 (L): N 118.063 118.063 121.082 -3.019 RESID 98 (L): HA 3.603 3.603 3.742 -0.139 RESID 98 (L): CA 57.101 57.101 57.300 -0.199 RESID 98 (L): CB 41.396 41.396 40.773 0.623 RESID 98 (L): H 7.087 7.087 7.277 -0.190 RESID 99 (Y): N 118.063 118.063 118.363 -0.300 RESID 99 (Y): HA 4.144 4.144 4.068 0.076 RESID 99 (Y): C 178.914 178.914 178.177 0.737 RESID 99 (Y): CA 61.268 61.268 62.279 -1.011 RESID 99 (Y): CB 36.968 36.968 37.684 -0.716 RESID 99 (Y): H 7.594 7.594 8.464 -0.870 RESID 100 (D): N 119.682 119.682 120.033 -0.351 RESID 100 (D): HA 4.326 4.326 4.300 0.026 RESID 100 (D): C 177.737 177.737 178.269 -0.532 RESID 100 (D): CA 57.875 57.875 57.399 0.476 RESID 100 (D): CB 41.088 41.088 40.864 0.224 RESID 100 (D): H 8.315 8.315 8.234 0.081 RESID 101 (M): N 118.784 118.784 117.953 0.831 RESID 101 (M): HA 3.969 3.969 4.056 -0.087 RESID 101 (M): C 180.080 180.080 177.993 2.087 RESID 101 (M): CA 59.420 59.420 58.930 0.490 RESID 101 (M): CB 31.642 31.642 32.462 -0.820 RESID 101 (M): H 7.245 7.245 7.756 -0.511 RESID 102 (L): N 121.572 121.572 120.472 1.100 RESID 102 (L): HA 3.701 3.701 3.857 -0.156 RESID 102 (L): C 178.566 178.566 179.367 -0.801 RESID 102 (L): CA 58.743 58.743 57.597 1.146 RESID 102 (L): CB 41.446 41.446 41.440 0.006 RESID 102 (L): H 8.471 8.471 8.068 0.403 RESID 103 (R): N 117.180 117.180 115.574 1.606 RESID 103 (R): HA 3.970 3.970 4.107 -0.137 RESID 103 (R): C 178.818 178.818 177.540 1.278 RESID 103 (R): CA 59.503 59.503 58.661 0.842 RESID 103 (R): CB 30.216 30.216 30.243 -0.027 RESID 103 (R): H 7.933 7.933 8.145 -0.212 RESID 104 (K): N 114.206 114.206 116.518 -2.312 RESID 104 (K): HA 4.216 4.216 4.431 -0.215 RESID 104 (K): C 177.556 177.556 176.668 0.888 RESID 104 (K): CA 57.753 57.753 56.945 0.808 RESID 104 (K): CB 34.100 34.100 32.861 1.239 RESID 104 (K): H 7.171 7.171 7.489 -0.318 RESID 105 (N): N 114.097 114.097 118.512 -4.415 RESID 105 (N): HA 4.731 4.731 4.829 -0.098 RESID 105 (N): C 172.822 172.822 175.993 -3.171 RESID 105 (N): CA 54.843 54.843 54.739 0.104 RESID 105 (N): CB 42.341 42.341 40.285 2.057 RESID 105 (N): H 7.661 7.661 7.824 -0.163 RESID 106 (L): N 118.656 118.656 120.689 -2.033 RESID 106 (L): HA 4.671 4.671 4.573 0.098 RESID 106 (L): C 175.658 175.658 176.718 -1.060 RESID 106 (L): CA 54.158 54.158 55.004 -0.846 RESID 106 (L): CB 43.610 43.610 42.829 0.781 RESID 106 (L): H 7.440 7.440 8.166 -0.726 RESID 107 (V): N 122.765 122.765 117.601 5.164 RESID 107 (V): HA 4.214 4.214 4.157 0.057 RESID 107 (V): C 176.054 176.054 176.223 -0.169 RESID 107 (V): CA 62.143 62.143 62.139 0.004 RESID 107 (V): CB 33.556 33.556 32.615 0.941 RESID 107 (V): H 8.158 8.158 8.475 -0.317 RESID 108 (T): N 120.921 120.921 118.002 2.919 RESID 108 (T): HA 4.332 4.332 4.210 0.122 RESID 108 (T): C 174.216 174.216 174.234 -0.018 RESID 108 (T): CA 62.726 62.726 64.013 -1.287 RESID 108 (T): CB 69.777 69.777 68.653 1.124 RESID 108 (T): H 8.524 8.524 8.262 0.262 RESID 109 (L): N 125.518 125.518 129.135 -3.617 RESID 109 (L): HA 4.355 4.355 4.500 -0.145 RESID 109 (L): C 176.523 176.523 175.567 0.956 RESID 109 (L): CA 55.047 55.047 54.219 0.828 RESID 109 (L): CB 42.590 42.590 42.991 -0.401 RESID 109 (L): H 8.312 8.312 8.331 -0.019 RESID 110 (A): N 125.099 125.099 127.135 -2.036 RESID 110 (A): HA 4.366 4.366 4.751 -0.385 RESID 110 (A): C 176.847 176.847 175.719 1.128 RESID 110 (A): CA 52.628 52.628 51.773 0.855 RESID 110 (A): CB 19.706 19.706 21.064 -1.359 RESID 110 (A): H 8.257 8.257 8.256 0.001 N HA C CA CB H RESID 25 (N): -1.730 0.118 0.093 -0.453 -0.022 -0.415 RESID 26 (Q): 1.297 0.043 1.518 0.399 2.134 0.189 RESID 27 (V): -7.472 0.445 -0.134 -2.751 1.337 1.002 RESID 28 (R): -4.520 0.640 ----- -1.350 0.407 0.283 RESID 29 (P): ----- 0.084 ----- -0.022 -1.610 ----- RESID 30 (K): 2.087 -0.248 0.935 2.115 -0.982 0.374 RESID 31 (L): -4.684 -0.151 ----- 0.900 0.482 -0.336 RESID 32 (P): ----- -0.060 ----- 0.865 0.425 ----- RESID 33 (L): -5.591 -0.271 -0.586 0.079 0.266 -1.182 RESID 34 (L): -0.441 -0.446 -0.962 -0.417 0.124 -0.365 RESID 35 (K): -3.225 -0.114 1.285 1.000 0.860 0.004 RESID 36 (I): 0.316 -0.324 -1.811 1.508 1.207 -0.352 RESID 37 (L): -4.112 0.102 1.218 -0.139 -1.648 -0.403 RESID 38 (H): -0.316 0.558 2.100 -1.891 0.787 0.247 RESID 39 (A): 2.387 0.105 0.208 0.980 -0.526 -0.133 RESID 40 (A): -0.644 0.088 -1.318 -0.605 1.793 -0.405 RESID 41 (G): -0.202 ----- 0.154 0.122 ----- -0.050 RESID 42 (A): 0.677 -0.612 0.343 1.033 -0.514 -0.023 RESID 43 (Q): -0.034 0.565 0.205 -0.612 1.664 0.114 RESID 44 (G): -4.280 ----- -0.164 -0.485 ----- 0.162 RESID 45 (E): -3.546 0.360 -0.752 0.882 2.794 -0.259 RESID 46 (M): -4.641 0.750 0.571 -0.417 1.611 -0.187 RESID 47 (F): -2.035 0.062 0.254 2.148 6.138 0.407 RESID 48 (T): -2.207 0.504 0.193 0.341 0.568 -0.207 RESID 49 (V): 1.109 -0.198 -0.521 0.639 0.260 0.157 RESID 50 (K): 0.158 -0.025 0.828 0.130 0.898 -0.541 RESID 51 (E): -0.148 0.004 -0.208 0.528 1.522 0.188 RESID 52 (V): -1.981 -0.468 -0.886 0.862 -0.195 -0.593 RESID 53 (M): -2.091 0.027 0.149 0.751 2.025 -0.216 RESID 54 (H): -2.651 0.052 1.176 -0.897 0.497 0.407 RESID 55 (Y): -1.278 -0.207 ----- 2.336 1.426 0.029 RESID 56 (L): 0.969 -0.024 ----- 0.388 0.860 0.154 RESID 57 (G): -1.409 ----- ----- -0.093 ----- -0.782 RESID 58 (Q): -2.798 -0.109 ----- 0.346 0.774 -0.641 RESID 59 (Y): -1.425 -0.376 -1.148 0.449 -0.049 0.287 RESID 60 (I): -3.397 -0.337 -0.323 -0.227 0.705 -0.802 RESID 61 (M): -2.693 0.362 2.055 -0.805 -0.580 -0.296 RESID 62 (V): 1.800 0.067 0.856 0.328 0.129 0.887 RESID 63 (K): -1.898 -0.106 -1.223 0.352 -1.016 -0.186 RESID 64 (Q): 1.741 -0.555 -0.045 0.646 0.274 -0.485 RESID 65 (L): -5.663 -0.206 0.418 0.707 1.314 -0.204 RESID 66 (Y): -1.632 0.175 0.331 -0.516 -1.071 -0.429 RESID 67 (D): 1.157 -0.438 -0.131 0.752 -0.582 0.005 RESID 68 (Q): -0.535 -0.269 0.452 0.818 0.425 -0.130 RESID 69 (Q): -3.996 -0.061 -0.450 0.479 -0.546 -0.154 RESID 70 (E): 0.152 0.077 -0.672 -0.191 0.874 -0.506 RESID 71 (Q): 0.331 0.109 -2.424 1.972 -0.687 0.560 RESID 72 (H): -2.099 -0.321 1.537 2.174 1.840 -0.564 RESID 73 (M): -1.589 -0.228 0.008 -1.099 -3.431 -0.356 RESID 74 (V): -2.426 -0.384 0.538 0.811 0.154 -0.299 RESID 75 (Y): 1.113 -0.308 -1.580 0.971 0.464 -0.739 RESID 76 (C): -7.180 0.222 -2.322 -2.590 4.313 -0.464 RESID 77 (G): 0.605 ----- -0.268 -0.021 ----- 0.609 RESID 78 (G): 5.562 ----- -0.432 1.215 ----- 0.727 RESID 79 (D): -1.414 0.016 -0.942 -0.291 3.835 0.033 RESID 80 (L): 1.809 -0.062 1.040 0.782 0.323 -0.160 RESID 81 (L): -1.775 -0.186 0.134 0.390 1.375 0.929 RESID 82 (G): -0.342 ----- 0.471 0.767 ----- -0.143 RESID 83 (E): -0.495 -0.042 -0.107 -0.097 0.012 -0.631 RESID 84 (L): -1.174 -0.049 0.512 0.221 0.319 -0.438 RESID 85 (L): 1.272 -0.452 -0.198 0.467 1.480 0.155 RESID 86 (G): 0.267 ----- -0.168 1.239 ----- -0.075 RESID 87 (R): -6.249 0.023 -0.748 -0.956 1.880 -0.044 RESID 88 (Q): -5.621 -0.270 0.902 -0.439 0.426 -0.036 RESID 89 (S): 0.381 0.505 -0.017 0.634 0.747 0.178 RESID 90 (F): -2.154 -0.158 2.611 0.113 0.009 0.915 RESID 91 (S): -0.171 0.419 ----- -2.213 -1.905 0.736 RESID 92 (V): 0.502 0.041 ----- 0.241 -0.764 0.309 RESID 93 (K): 0.548 -0.347 0.851 0.451 -0.193 0.663 RESID 94 (D): -5.127 -0.061 ----- 0.329 0.116 -0.435 RESID 95 (P): ----- -0.189 ----- 0.546 1.177 ----- RESID 96 (S): 1.780 -0.070 ----- 1.004 -0.069 0.059 RESID 97 (P): ----- 0.041 ----- 0.773 0.300 ----- RESID 98 (L): -3.019 -0.139 ----- -0.199 0.623 -0.190 RESID 99 (Y): -0.300 0.076 0.737 -1.011 -0.716 -0.870 RESID 100 (D): -0.351 0.026 -0.532 0.476 0.224 0.081 RESID 101 (M): 0.831 -0.087 2.087 0.490 -0.820 -0.511 RESID 102 (L): 1.100 -0.156 -0.801 1.146 0.006 0.403 RESID 103 (R): 1.606 -0.137 1.278 0.842 -0.027 -0.212 RESID 104 (K): -2.312 -0.215 0.888 0.808 1.239 -0.318 RESID 105 (N): -4.415 -0.098 -3.171 0.104 2.057 -0.163 RESID 106 (L): -2.033 0.098 -1.060 -0.846 0.781 -0.726 RESID 107 (V): 5.164 0.057 -0.169 0.004 0.941 -0.317 RESID 108 (T): 2.919 0.122 -0.018 -1.287 1.124 0.262 RESID 109 (L): -3.617 -0.145 0.956 0.828 -0.401 -0.019 RESID 110 (A): -2.036 -0.385 1.128 0.855 -1.359 0.001 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 83 Average Difference: 1.212 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 94 Average Difference: 0.032 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 72 Average Difference: -0.055 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 87 Average Difference: -0.229 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 80 Average Difference: -0.524 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 83 Average Difference: 0.082 +/- 0.444 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.189 -1.520 RESID 24 (I): HA 4.147 4.147 3.975 0.172 RESID 24 (I): C 175.650 175.650 176.503 -0.853 RESID 24 (I): CA 61.342 61.342 61.775 -0.433 RESID 24 (I): CB 38.977 38.977 37.552 1.425 RESID 24 (I): H 8.122 8.122 8.251 -0.129 RESID 25 (N): N 121.886 121.886 126.250 -4.364 RESID 25 (N): HA 4.702 4.702 4.845 -0.143 RESID 25 (N): C 174.775 174.775 174.386 0.389 RESID 25 (N): CA 53.730 53.730 52.657 1.073 RESID 25 (N): CB 39.301 39.301 39.626 -0.325 RESID 25 (N): H 8.436 8.436 8.563 -0.127 RESID 26 (Q): N 118.706 118.706 119.717 -1.011 RESID 26 (Q): HA 4.582 4.582 4.242 0.340 RESID 26 (Q): C 175.291 175.291 174.018 1.273 RESID 26 (Q): CA 55.640 55.640 56.643 -1.003 RESID 26 (Q): CB 32.218 32.218 28.622 3.596 RESID 26 (Q): H 8.208 8.208 8.627 -0.419 RESID 27 (V): N 113.658 113.658 120.906 -7.248 RESID 27 (V): HA 4.876 4.876 4.349 0.527 RESID 27 (V): C 173.900 173.900 173.917 -0.017 RESID 27 (V): CA 59.116 59.116 60.973 -1.857 RESID 27 (V): CB 36.014 36.014 33.995 2.019 RESID 27 (V): H 9.401 9.401 8.276 1.125 RESID 28 (R): N 121.535 121.535 127.146 -5.611 RESID 28 (R): HA 5.457 5.457 4.827 0.630 RESID 28 (R): CA 52.571 52.571 53.580 -1.009 RESID 28 (R): CB 33.652 33.652 32.729 0.923 RESID 28 (R): H 8.904 8.904 8.632 0.272 RESID 29 (P): HA 5.009 5.009 5.150 -0.141 RESID 29 (P): CA 61.940 61.940 61.796 0.144 RESID 29 (P): CB 32.254 32.254 34.192 -1.938 RESID 30 (K): N 121.258 121.258 119.674 1.584 RESID 30 (K): HA 4.201 4.201 4.526 -0.325 RESID 30 (K): C 177.557 177.557 177.090 0.467 RESID 30 (K): CA 57.385 57.385 54.710 2.675 RESID 30 (K): CB 33.850 33.850 34.769 -0.919 RESID 30 (K): H 8.477 8.477 8.617 -0.140 RESID 31 (L): N 121.577 121.577 126.455 -4.878 RESID 31 (L): HA 4.062 4.062 4.218 -0.156 RESID 31 (L): CA 60.196 60.196 59.343 0.853 RESID 31 (L): CB 39.775 39.775 39.322 0.453 RESID 31 (L): H 8.599 8.599 8.921 -0.322 RESID 32 (P): HA 4.137 4.137 4.251 -0.114 RESID 32 (P): CA 66.485 66.485 65.161 1.324 RESID 32 (P): CB 31.586 31.586 31.131 0.455 RESID 33 (L): N 113.299 113.299 119.265 -5.966 RESID 33 (L): HA 3.975 3.975 4.342 -0.367 RESID 33 (L): C 177.726 177.726 178.011 -0.285 RESID 33 (L): CA 56.140 56.140 56.075 0.065 RESID 33 (L): CB 41.830 41.830 42.339 -0.509 RESID 33 (L): H 6.610 6.610 7.510 -0.900 RESID 34 (L): N 121.730 121.730 122.288 -0.558 RESID 34 (L): HA 3.396 3.396 3.812 -0.416 RESID 34 (L): C 177.467 177.467 178.471 -1.004 RESID 34 (L): CA 58.261 58.261 58.547 -0.286 RESID 34 (L): CB 41.836 41.836 41.754 0.082 RESID 34 (L): H 8.411 8.411 8.682 -0.271 RESID 35 (K): N 114.927 114.927 117.366 -2.439 RESID 35 (K): HA 3.804 3.804 3.915 -0.111 RESID 35 (K): C 180.207 180.207 179.063 1.144 RESID 35 (K): CA 60.140 60.140 58.776 1.364 RESID 35 (K): CB 32.569 32.569 31.808 0.761 RESID 35 (K): H 7.964 7.964 8.205 -0.241 RESID 36 (I): N 119.935 119.935 120.134 -0.199 RESID 36 (I): HA 3.303 3.303 3.573 -0.270 RESID 36 (I): C 176.418 176.418 177.951 -1.533 RESID 36 (I): CA 64.484 64.484 62.983 1.501 RESID 36 (I): CB 37.629 37.629 36.472 1.157 RESID 36 (I): H 6.739 6.739 7.468 -0.729 RESID 37 (L): N 116.682 116.682 120.844 -4.162 RESID 37 (L): HA 3.528 3.528 3.464 0.064 RESID 37 (L): C 180.263 180.263 179.129 1.134 RESID 37 (L): CA 58.225 58.225 58.287 -0.062 RESID 37 (L): CB 39.142 39.142 40.705 -1.563 RESID 37 (L): H 7.633 7.633 7.651 -0.018 RESID 38 (H): N 117.463 117.463 117.799 -0.336 RESID 38 (H): HA 4.682 4.682 4.141 0.541 RESID 38 (H): C 179.936 179.936 177.887 2.049 RESID 38 (H): CA 57.291 57.291 59.081 -1.790 RESID 38 (H): CB 30.732 30.732 29.877 0.855 RESID 38 (H): H 8.932 8.932 8.589 0.343 RESID 39 (A): N 124.102 124.102 121.703 2.399 RESID 39 (A): HA 4.251 4.251 4.144 0.107 RESID 39 (A): C 178.764 178.764 178.589 0.175 RESID 39 (A): CA 55.123 55.123 54.148 0.975 RESID 39 (A): CB 18.111 18.111 18.605 -0.494 RESID 39 (A): H 7.951 7.951 8.085 -0.134 RESID 40 (A): N 118.164 118.164 118.929 -0.765 RESID 40 (A): HA 4.421 4.421 4.327 0.094 RESID 40 (A): C 176.261 176.261 177.785 -1.524 RESID 40 (A): CA 52.136 52.136 52.951 -0.815 RESID 40 (A): CB 21.112 21.112 19.398 1.714 RESID 40 (A): H 7.647 7.647 8.054 -0.407 RESID 41 (G): N 103.894 103.894 104.573 -0.679 RESID 41 (G): C 174.412 174.412 174.295 0.117 RESID 41 (G): CA 44.854 44.854 44.497 0.357 RESID 41 (G): H 7.677 7.677 7.715 -0.038 RESID 42 (A): N 123.549 123.549 122.528 1.021 RESID 42 (A): HA 3.630 3.630 4.314 -0.684 RESID 42 (A): C 175.956 175.956 175.227 0.729 RESID 42 (A): CA 52.680 52.680 51.468 1.212 RESID 42 (A): CB 19.233 19.233 20.035 -0.801 RESID 42 (A): H 7.559 7.559 7.731 -0.172 RESID 43 (Q): N 117.516 117.516 117.068 0.448 RESID 43 (Q): HA 4.378 4.378 3.714 0.664 RESID 43 (Q): C 175.528 175.528 175.094 0.434 RESID 43 (Q): CA 54.619 54.619 55.226 -0.607 RESID 43 (Q): CB 32.196 32.196 31.541 0.655 RESID 43 (Q): H 8.531 8.531 8.341 0.190 RESID 44 (G): N 108.084 108.084 111.575 -3.491 RESID 44 (G): C 174.073 174.073 174.116 -0.043 RESID 44 (G): CA 44.623 44.623 44.935 -0.312 RESID 44 (G): H 8.535 8.535 8.328 0.207 RESID 45 (E): N 114.485 114.485 118.120 -3.635 RESID 45 (E): HA 4.610 4.610 4.223 0.387 RESID 45 (E): C 174.007 174.007 174.713 -0.706 RESID 45 (E): CA 56.850 56.850 55.963 0.887 RESID 45 (E): CB 33.035 33.035 30.066 2.970 RESID 45 (E): H 8.293 8.293 8.594 -0.301 RESID 46 (M): N 115.370 115.370 119.909 -4.539 RESID 46 (M): HA 5.047 5.047 4.294 0.753 RESID 46 (M): C 174.637 174.637 174.060 0.577 RESID 46 (M): CA 54.239 54.239 54.658 -0.420 RESID 46 (M): CB 35.727 35.727 34.206 1.522 RESID 46 (M): H 6.871 6.871 7.059 -0.188 RESID 47 (F): N 118.922 118.922 122.262 -3.340 RESID 47 (F): HA 5.104 5.104 4.869 0.235 RESID 47 (F): C 175.742 175.742 174.533 1.209 RESID 47 (F): CA 57.365 57.365 55.150 2.216 RESID 47 (F): CB 46.882 46.882 40.986 5.896 RESID 47 (F): H 8.611 8.611 8.108 0.503 RESID 48 (T): N 110.603 110.603 112.568 -1.965 RESID 48 (T): HA 4.982 4.982 4.441 0.541 RESID 48 (T): C 176.666 176.666 176.084 0.582 RESID 48 (T): CA 61.021 61.021 60.694 0.327 RESID 48 (T): CB 71.136 71.136 70.544 0.592 RESID 48 (T): H 9.113 9.113 8.094 1.019 RESID 49 (V): N 121.595 121.595 122.551 -0.956 RESID 49 (V): HA 3.393 3.393 3.699 -0.306 RESID 49 (V): C 177.726 177.726 177.490 0.236 RESID 49 (V): CA 68.209 68.209 65.892 2.317 RESID 49 (V): CB 31.361 31.361 31.798 -0.437 RESID 49 (V): H 9.074 9.074 9.006 0.068 RESID 50 (K): N 118.504 118.504 118.050 0.454 RESID 50 (K): HA 3.959 3.959 3.968 -0.009 RESID 50 (K): C 180.060 180.060 179.148 0.912 RESID 50 (K): CA 59.920 59.920 59.913 0.007 RESID 50 (K): CB 32.807 32.807 31.883 0.924 RESID 50 (K): H 8.131 8.131 8.499 -0.368 RESID 51 (E): N 119.547 119.547 119.339 0.208 RESID 51 (E): HA 4.038 4.038 4.195 -0.157 RESID 51 (E): C 178.583 178.583 178.757 -0.174 RESID 51 (E): CA 59.856 59.856 58.569 1.288 RESID 51 (E): CB 31.402 31.402 29.847 1.555 RESID 51 (E): H 7.882 7.882 7.863 0.019 RESID 52 (V): N 119.078 119.078 121.383 -2.305 RESID 52 (V): HA 3.254 3.254 3.571 -0.317 RESID 52 (V): C 177.546 177.546 178.537 -0.991 RESID 52 (V): CA 67.861 67.861 66.889 0.972 RESID 52 (V): CB 31.231 31.231 31.791 -0.560 RESID 52 (V): H 8.258 8.258 8.769 -0.511 RESID 53 (M): N 114.606 114.606 115.978 -1.372 RESID 53 (M): HA 4.231 4.231 4.224 0.007 RESID 53 (M): C 178.640 178.640 178.455 0.185 RESID 53 (M): CA 57.902 57.902 56.623 1.279 RESID 53 (M): CB 32.640 32.640 30.668 1.972 RESID 53 (M): H 8.201 8.201 8.391 -0.190 RESID 54 (H): N 118.707 118.707 121.124 -2.417 RESID 54 (H): HA 4.146 4.146 4.166 -0.020 RESID 54 (H): C 178.531 178.531 177.519 1.012 RESID 54 (H): CA 60.012 60.012 60.362 -0.350 RESID 54 (H): CB 30.160 30.160 29.568 0.592 RESID 54 (H): H 8.122 8.122 7.727 0.395 RESID 55 (Y): N 116.875 116.875 118.417 -1.542 RESID 55 (Y): HA 3.868 3.868 4.075 -0.207 RESID 55 (Y): CA 63.737 63.737 61.839 1.898 RESID 55 (Y): CB 39.034 39.034 37.618 1.416 RESID 55 (Y): H 8.480 8.480 8.479 0.001 RESID 56 (L): N 120.976 120.976 119.866 1.110 RESID 56 (L): HA 3.831 3.831 3.884 -0.053 RESID 56 (L): CA 58.363 58.363 57.829 0.534 RESID 56 (L): CB 42.392 42.392 41.549 0.843 RESID 56 (L): H 8.452 8.452 8.177 0.275 RESID 57 (G): N 105.050 105.050 106.715 -1.665 RESID 57 (G): CA 47.146 47.146 47.005 0.141 RESID 57 (G): H 7.710 7.710 8.660 -0.950 RESID 58 (Q): N 119.017 119.017 122.436 -3.419 RESID 58 (Q): HA 3.827 3.827 3.874 -0.047 RESID 58 (Q): CA 58.678 58.678 59.034 -0.356 RESID 58 (Q): CB 28.875 28.875 28.511 0.364 RESID 58 (Q): H 7.649 7.649 8.163 -0.514 RESID 59 (Y): N 120.995 120.995 121.216 -0.221 RESID 59 (Y): HA 3.804 3.804 4.148 -0.344 RESID 59 (Y): C 176.215 176.215 177.624 -1.409 RESID 59 (Y): CA 62.565 62.565 61.913 0.652 RESID 59 (Y): CB 38.603 38.603 38.373 0.230 RESID 59 (Y): H 8.500 8.500 8.359 0.141 RESID 60 (I): N 116.781 116.781 119.890 -3.109 RESID 60 (I): HA 3.275 3.275 3.602 -0.327 RESID 60 (I): C 177.952 177.952 178.223 -0.271 RESID 60 (I): CA 65.670 65.670 65.911 -0.241 RESID 60 (I): CB 38.558 38.558 37.971 0.587 RESID 60 (I): H 7.612 7.612 8.462 -0.850 RESID 61 (M): N 115.626 115.626 117.704 -2.078 RESID 61 (M): HA 4.529 4.529 4.191 0.338 RESID 61 (M): C 180.579 180.579 178.766 1.813 RESID 61 (M): CA 57.662 57.662 57.772 -0.110 RESID 61 (M): CB 31.449 31.449 31.656 -0.207 RESID 61 (M): H 7.717 7.717 8.121 -0.404 RESID 62 (V): N 120.907 120.907 119.244 1.663 RESID 62 (V): HA 3.829 3.829 3.766 0.063 RESID 62 (V): C 178.786 178.786 177.905 0.881 RESID 62 (V): CA 66.001 66.001 65.385 0.616 RESID 62 (V): CB 31.983 31.983 31.909 0.074 RESID 62 (V): H 9.021 9.021 8.392 0.629 RESID 63 (K): N 116.704 116.704 118.628 -1.924 RESID 63 (K): HA 4.057 4.057 4.181 -0.124 RESID 63 (K): C 174.784 174.784 175.992 -1.208 RESID 63 (K): CA 56.083 56.083 55.673 0.410 RESID 63 (K): CB 31.332 31.332 32.370 -1.038 RESID 63 (K): H 7.824 7.824 7.978 -0.154 RESID 64 (Q): N 115.371 115.371 113.726 1.645 RESID 64 (Q): HA 3.621 3.621 4.149 -0.528 RESID 64 (Q): C 175.550 175.550 175.623 -0.073 RESID 64 (Q): CA 56.979 56.979 56.260 0.720 RESID 64 (Q): CB 26.248 26.248 25.953 0.295 RESID 64 (Q): H 7.653 7.653 8.255 -0.602 RESID 65 (L): N 115.332 115.332 121.601 -6.269 RESID 65 (L): HA 4.435 4.435 4.584 -0.149 RESID 65 (L): C 175.979 175.979 175.578 0.401 RESID 65 (L): CA 54.601 54.601 53.804 0.797 RESID 65 (L): CB 41.936 41.936 40.253 1.683 RESID 65 (L): H 8.059 8.059 8.273 -0.214 RESID 66 (Y): N 113.240 113.240 114.980 -1.740 RESID 66 (Y): HA 5.260 5.260 5.111 0.149 RESID 66 (Y): C 174.107 174.107 173.840 0.267 RESID 66 (Y): CA 54.674 54.674 55.313 -0.639 RESID 66 (Y): CB 39.759 39.759 40.748 -0.989 RESID 66 (Y): H 6.845 6.845 7.379 -0.534 RESID 67 (D): N 122.255 122.255 121.151 1.104 RESID 67 (D): HA 4.435 4.435 4.865 -0.430 RESID 67 (D): C 176.779 176.779 176.946 -0.167 RESID 67 (D): CA 53.786 53.786 53.017 0.768 RESID 67 (D): CB 43.359 43.359 43.872 -0.513 RESID 67 (D): H 8.341 8.341 8.251 0.090 RESID 68 (Q): N 123.090 123.090 124.008 -0.918 RESID 68 (Q): HA 3.881 3.881 4.156 -0.275 RESID 68 (Q): C 177.122 177.122 176.554 0.568 RESID 68 (Q): CA 58.889 58.889 57.880 1.009 RESID 68 (Q): CB 29.065 29.065 28.453 0.612 RESID 68 (Q): H 8.552 8.552 8.727 -0.175 RESID 69 (Q): N 115.295 115.295 119.266 -3.971 RESID 69 (Q): HA 4.339 4.339 4.454 -0.115 RESID 69 (Q): C 176.272 176.272 176.801 -0.529 RESID 69 (Q): CA 56.935 56.935 56.508 0.427 RESID 69 (Q): CB 29.916 29.916 30.463 -0.547 RESID 69 (Q): H 8.347 8.347 8.492 -0.145 RESID 70 (E): N 122.341 122.341 122.163 0.178 RESID 70 (E): HA 4.491 4.491 4.619 -0.128 RESID 70 (E): C 175.832 175.832 176.348 -0.516 RESID 70 (E): CA 55.086 55.086 55.223 -0.137 RESID 70 (E): CB 29.538 29.538 28.472 1.066 RESID 70 (E): H 8.237 8.237 8.711 -0.474 RESID 71 (Q): N 119.185 119.185 119.199 -0.014 RESID 71 (Q): HA 4.501 4.501 4.306 0.195 RESID 71 (Q): C 173.848 173.848 176.173 -2.325 RESID 71 (Q): CA 59.800 59.800 57.921 1.879 RESID 71 (Q): CB 28.182 28.182 28.915 -0.733 RESID 71 (Q): H 8.206 8.206 7.924 0.282 RESID 72 (H): N 109.549 109.549 112.163 -2.614 RESID 72 (H): HA 4.180 4.180 4.564 -0.384 RESID 72 (H): C 175.790 175.790 174.361 1.429 RESID 72 (H): CA 56.281 56.281 55.067 1.214 RESID 72 (H): CB 31.075 31.075 29.829 1.246 RESID 72 (H): H 7.383 7.383 8.085 -0.702 RESID 73 (M): N 119.174 119.174 120.675 -1.501 RESID 73 (M): HA 4.570 4.570 4.653 -0.083 RESID 73 (M): C 174.242 174.242 173.995 0.247 RESID 73 (M): CA 53.027 53.027 53.980 -0.953 RESID 73 (M): CB 31.709 31.709 34.185 -2.476 RESID 73 (M): H 7.655 7.655 7.370 0.285 RESID 74 (V): N 122.522 122.522 125.748 -3.226 RESID 74 (V): HA 3.923 3.923 4.190 -0.267 RESID 74 (V): C 174.851 174.851 174.430 0.421 RESID 74 (V): CA 61.394 61.394 61.083 0.311 RESID 74 (V): CB 32.787 32.787 32.613 0.174 RESID 74 (V): H 8.443 8.443 8.606 -0.163 RESID 75 (Y): N 125.773 125.773 124.448 1.325 RESID 75 (Y): HA 4.752 4.752 5.042 -0.290 RESID 75 (Y): C 174.923 174.923 176.477 -1.554 RESID 75 (Y): CA 57.812 57.812 56.673 1.139 RESID 75 (Y): CB 38.633 38.633 38.547 0.086 RESID 75 (Y): H 8.256 8.256 8.977 -0.721 RESID 76 (C): N 116.702 116.702 123.777 -7.075 RESID 76 (C): HA 4.747 4.747 4.500 0.247 RESID 76 (C): C 174.231 174.231 176.726 -2.495 RESID 76 (C): CA 56.103 56.103 59.468 -3.365 RESID 76 (C): CB 29.589 29.589 24.946 4.643 RESID 76 (C): H 8.266 8.266 8.639 -0.373 RESID 77 (G): N 111.675 111.675 111.210 0.465 RESID 77 (G): C 174.662 174.662 174.771 -0.109 RESID 77 (G): CA 47.149 47.149 47.225 -0.076 RESID 77 (G): H 8.483 8.483 7.881 0.602 RESID 78 (G): N 113.022 113.022 107.477 5.545 RESID 78 (G): C 172.811 172.811 173.202 -0.391 RESID 78 (G): CA 45.752 45.752 44.551 1.201 RESID 78 (G): H 8.892 8.892 8.134 0.758 RESID 79 (D): N 119.457 119.457 121.000 -1.543 RESID 79 (D): HA 4.892 4.892 4.813 0.079 RESID 79 (D): C 176.302 176.302 177.172 -0.870 RESID 79 (D): CA 53.047 53.047 53.423 -0.376 RESID 79 (D): CB 47.271 47.271 43.763 3.508 RESID 79 (D): H 7.795 7.795 7.801 -0.006 RESID 80 (L): N 128.421 128.421 127.001 1.420 RESID 80 (L): HA 4.064 4.064 4.140 -0.076 RESID 80 (L): C 179.059 179.059 177.885 1.174 RESID 80 (L): CA 58.523 58.523 57.792 0.731 RESID 80 (L): CB 42.647 42.647 42.233 0.414 RESID 80 (L): H 8.549 8.549 8.782 -0.233 RESID 81 (L): N 118.678 118.678 119.873 -1.195 RESID 81 (L): HA 3.867 3.867 4.098 -0.231 RESID 81 (L): C 178.542 178.542 178.486 0.056 RESID 81 (L): CA 58.526 58.526 58.100 0.426 RESID 81 (L): CB 42.649 42.649 41.373 1.276 RESID 81 (L): H 9.974 9.974 9.139 0.835 RESID 82 (G): N 105.642 105.642 106.341 -0.699 RESID 82 (G): C 176.907 176.907 176.453 0.454 RESID 82 (G): CA 47.993 47.993 47.188 0.805 RESID 82 (G): H 7.543 7.543 7.713 -0.170 RESID 83 (E): N 121.762 121.762 122.109 -0.347 RESID 83 (E): HA 3.982 3.982 4.075 -0.093 RESID 83 (E): C 179.215 179.215 179.263 -0.048 RESID 83 (E): CA 59.161 59.161 59.282 -0.121 RESID 83 (E): CB 29.471 29.471 29.370 0.101 RESID 83 (E): H 7.537 7.537 8.188 -0.651 RESID 84 (L): N 118.478 118.478 119.986 -1.508 RESID 84 (L): HA 4.024 4.024 4.081 -0.057 RESID 84 (L): C 178.842 178.842 178.828 0.014 RESID 84 (L): CA 57.475 57.475 57.434 0.041 RESID 84 (L): CB 42.392 42.392 41.768 0.624 RESID 84 (L): H 7.717 7.717 8.208 -0.491 RESID 85 (L): N 115.268 115.268 113.841 1.427 RESID 85 (L): HA 3.777 3.777 4.260 -0.483 RESID 85 (L): C 177.773 177.773 177.860 -0.087 RESID 85 (L): CA 56.375 56.375 56.213 0.162 RESID 85 (L): CB 43.893 43.893 42.288 1.605 RESID 85 (L): H 8.091 8.091 8.093 -0.002 RESID 86 (G): N 107.339 107.339 107.125 0.214 RESID 86 (G): C 174.143 174.143 174.417 -0.274 RESID 86 (G): CA 46.315 46.315 45.224 1.091 RESID 86 (G): H 7.993 7.993 8.046 -0.053 RESID 87 (R): N 113.292 113.292 120.129 -6.837 RESID 87 (R): HA 4.654 4.654 4.613 0.041 RESID 87 (R): C 174.720 174.720 175.537 -0.817 RESID 87 (R): CA 54.160 54.160 54.900 -0.740 RESID 87 (R): CB 34.456 34.456 32.264 2.192 RESID 87 (R): H 7.407 7.407 7.520 -0.113 RESID 88 (Q): N 116.042 116.042 122.316 -6.274 RESID 88 (Q): HA 4.046 4.046 4.332 -0.286 RESID 88 (Q): C 175.946 175.946 174.736 1.210 RESID 88 (Q): CA 57.175 57.175 57.482 -0.307 RESID 88 (Q): CB 29.790 29.790 29.320 0.470 RESID 88 (Q): H 8.660 8.660 8.727 -0.067 RESID 89 (S): N 110.533 110.533 110.645 -0.112 RESID 89 (S): HA 5.431 5.431 4.816 0.615 RESID 89 (S): C 173.062 173.062 173.132 -0.070 RESID 89 (S): CA 57.019 57.019 56.871 0.148 RESID 89 (S): CB 66.577 66.577 65.791 0.786 RESID 89 (S): H 7.620 7.620 7.466 0.154 RESID 90 (F): N 115.219 115.219 116.911 -1.692 RESID 90 (F): HA 4.695 4.695 4.902 -0.207 RESID 90 (F): C 175.233 175.233 172.622 2.611 RESID 90 (F): CA 57.095 57.095 56.452 0.644 RESID 90 (F): CB 40.346 40.346 40.363 -0.017 RESID 90 (F): H 8.557 8.557 7.439 1.118 RESID 91 (S): N 113.681 113.681 114.924 -1.243 RESID 91 (S): HA 5.391 5.391 5.188 0.203 RESID 91 (S): CA 54.564 54.564 54.620 -0.056 RESID 91 (S): CB 65.366 65.366 65.452 -0.086 RESID 91 (S): H 9.006 9.006 8.444 0.562 RESID 92 (V): N 121.388 121.388 121.872 -0.484 RESID 92 (V): HA 3.943 3.943 3.965 -0.022 RESID 92 (V): CA 64.195 64.195 64.791 -0.596 RESID 92 (V): CB 31.231 31.231 31.616 -0.386 RESID 92 (V): H 8.983 8.983 8.769 0.214 RESID 93 (K): N 116.161 116.161 117.992 -1.831 RESID 93 (K): HA 3.983 3.983 4.457 -0.474 RESID 93 (K): C 177.088 177.088 176.290 0.798 RESID 93 (K): CA 57.181 57.181 56.522 0.659 RESID 93 (K): CB 32.124 32.124 32.677 -0.553 RESID 93 (K): H 8.078 8.078 7.785 0.293 RESID 94 (D): N 115.406 115.406 119.058 -3.652 RESID 94 (D): HA 4.949 4.949 5.033 -0.084 RESID 94 (D): CA 51.557 51.557 51.707 -0.150 RESID 94 (D): CB 41.445 41.445 41.857 -0.412 RESID 94 (D): H 7.385 7.385 7.891 -0.506 RESID 95 (P): HA 4.437 4.437 4.720 -0.283 RESID 95 (P): CA 63.889 63.889 63.497 0.392 RESID 95 (P): CB 32.760 32.760 31.811 0.949 RESID 96 (S): N 118.819 118.819 117.363 1.456 RESID 96 (S): HA 4.220 4.220 4.329 -0.109 RESID 96 (S): CA 64.406 64.406 63.728 0.678 RESID 96 (S): CB 61.862 61.862 61.221 0.641 RESID 96 (S): H 8.104 8.104 7.821 0.283 RESID 97 (P): HA 4.349 4.349 4.381 -0.032 RESID 97 (P): CA 65.911 65.911 65.305 0.606 RESID 97 (P): CB 31.495 31.495 31.527 -0.032 RESID 98 (L): N 118.063 118.063 120.880 -2.817 RESID 98 (L): HA 3.603 3.603 3.745 -0.142 RESID 98 (L): CA 57.101 57.101 57.780 -0.679 RESID 98 (L): CB 41.396 41.396 41.352 0.044 RESID 98 (L): H 7.087 7.087 7.099 -0.012 RESID 99 (Y): N 118.063 118.063 118.274 -0.211 RESID 99 (Y): HA 4.144 4.144 4.050 0.094 RESID 99 (Y): C 178.914 178.914 177.755 1.159 RESID 99 (Y): CA 61.268 61.268 62.487 -1.220 RESID 99 (Y): CB 36.968 36.968 37.804 -0.836 RESID 99 (Y): H 7.594 7.594 8.510 -0.916 RESID 100 (D): N 119.682 119.682 119.842 -0.160 RESID 100 (D): HA 4.326 4.326 4.342 -0.016 RESID 100 (D): C 177.737 177.737 178.553 -0.816 RESID 100 (D): CA 57.875 57.875 57.322 0.553 RESID 100 (D): CB 41.088 41.088 40.958 0.130 RESID 100 (D): H 8.315 8.315 7.927 0.388 RESID 101 (M): N 118.784 118.784 119.595 -0.811 RESID 101 (M): HA 3.969 3.969 4.025 -0.056 RESID 101 (M): C 180.080 180.080 177.855 2.225 RESID 101 (M): CA 59.420 59.420 58.233 1.187 RESID 101 (M): CB 31.642 31.642 32.264 -0.622 RESID 101 (M): H 7.245 7.245 7.889 -0.644 RESID 102 (L): N 121.572 121.572 119.361 2.211 RESID 102 (L): HA 3.701 3.701 3.758 -0.057 RESID 102 (L): C 178.566 178.566 178.971 -0.405 RESID 102 (L): CA 58.743 58.743 57.957 0.786 RESID 102 (L): CB 41.446 41.446 41.445 0.001 RESID 102 (L): H 8.471 8.471 8.177 0.294 RESID 103 (R): N 117.180 117.180 114.601 2.579 RESID 103 (R): HA 3.970 3.970 4.069 -0.099 RESID 103 (R): C 178.818 178.818 177.498 1.320 RESID 103 (R): CA 59.503 59.503 58.708 0.795 RESID 103 (R): CB 30.216 30.216 30.419 -0.203 RESID 103 (R): H 7.933 7.933 8.125 -0.192 RESID 104 (K): N 114.206 114.206 115.863 -1.657 RESID 104 (K): HA 4.216 4.216 4.380 -0.164 RESID 104 (K): C 177.556 177.556 176.802 0.754 RESID 104 (K): CA 57.753 57.753 57.392 0.361 RESID 104 (K): CB 34.100 34.100 33.127 0.973 RESID 104 (K): H 7.171 7.171 7.608 -0.437 RESID 105 (N): N 114.097 114.097 117.629 -3.532 RESID 105 (N): HA 4.731 4.731 5.111 -0.380 RESID 105 (N): C 172.822 172.822 173.425 -0.603 RESID 105 (N): CA 54.843 54.843 54.300 0.543 RESID 105 (N): CB 42.341 42.341 41.317 1.024 RESID 105 (N): H 7.661 7.661 8.025 -0.364 RESID 106 (L): N 118.656 118.656 115.035 3.621 RESID 106 (L): HA 4.671 4.671 5.180 -0.509 RESID 106 (L): C 175.658 175.658 174.580 1.078 RESID 106 (L): CA 54.158 54.158 53.891 0.267 RESID 106 (L): CB 43.610 43.610 44.580 -0.970 RESID 106 (L): H 7.440 7.440 8.007 -0.567 RESID 107 (V): N 122.765 122.765 115.415 7.350 RESID 107 (V): HA 4.214 4.214 4.250 -0.036 RESID 107 (V): C 176.054 176.054 176.098 -0.044 RESID 107 (V): CA 62.143 62.143 62.230 -0.087 RESID 107 (V): CB 33.556 33.556 32.552 1.004 RESID 107 (V): H 8.158 8.158 8.316 -0.158 RESID 108 (T): N 120.921 120.921 119.316 1.605 RESID 108 (T): HA 4.332 4.332 4.196 0.136 RESID 108 (T): C 174.216 174.216 174.310 -0.094 RESID 108 (T): CA 62.726 62.726 63.277 -0.551 RESID 108 (T): CB 69.777 69.777 68.596 1.181 RESID 108 (T): H 8.524 8.524 8.116 0.408 RESID 109 (L): N 125.518 125.518 128.137 -2.619 RESID 109 (L): HA 4.355 4.355 4.493 -0.138 RESID 109 (L): C 176.523 176.523 176.256 0.267 RESID 109 (L): CA 55.047 55.047 54.224 0.823 RESID 109 (L): CB 42.590 42.590 43.279 -0.689 RESID 109 (L): H 8.312 8.312 8.099 0.213 RESID 110 (A): N 125.099 125.099 123.799 1.300 RESID 110 (A): HA 4.366 4.366 4.698 -0.332 RESID 110 (A): C 176.847 176.847 175.544 1.303 RESID 110 (A): CA 52.628 52.628 51.583 1.046 RESID 110 (A): CB 19.706 19.706 21.067 -1.361 RESID 110 (A): H 8.257 8.257 8.019 0.238 N HA C CA CB H RESID 25 (N): -4.364 -0.143 0.389 1.073 -0.325 -0.127 RESID 26 (Q): -1.011 0.340 1.273 -1.003 3.596 -0.419 RESID 27 (V): -7.248 0.527 -0.017 -1.857 2.019 1.125 RESID 28 (R): -5.611 0.630 ----- -1.009 0.923 0.272 RESID 29 (P): ----- -0.141 ----- 0.144 -1.938 ----- RESID 30 (K): 1.584 -0.325 0.467 2.675 -0.919 -0.140 RESID 31 (L): -4.878 -0.156 ----- 0.853 0.453 -0.322 RESID 32 (P): ----- -0.114 ----- 1.324 0.455 ----- RESID 33 (L): -5.966 -0.367 -0.285 0.065 -0.509 -0.900 RESID 34 (L): -0.558 -0.416 -1.004 -0.286 0.082 -0.271 RESID 35 (K): -2.439 -0.111 1.144 1.364 0.761 -0.241 RESID 36 (I): -0.199 -0.270 -1.533 1.501 1.157 -0.729 RESID 37 (L): -4.162 0.064 1.134 -0.062 -1.563 -0.018 RESID 38 (H): -0.336 0.541 2.049 -1.790 0.855 0.343 RESID 39 (A): 2.399 0.107 0.175 0.975 -0.494 -0.134 RESID 40 (A): -0.765 0.094 -1.524 -0.815 1.714 -0.407 RESID 41 (G): -0.679 ----- 0.117 0.357 ----- -0.038 RESID 42 (A): 1.021 -0.684 0.729 1.212 -0.801 -0.172 RESID 43 (Q): 0.448 0.664 0.434 -0.607 0.655 0.190 RESID 44 (G): -3.491 ----- -0.043 -0.312 ----- 0.207 RESID 45 (E): -3.635 0.387 -0.706 0.887 2.970 -0.301 RESID 46 (M): -4.539 0.753 0.577 -0.420 1.522 -0.188 RESID 47 (F): -3.340 0.235 1.209 2.216 5.896 0.503 RESID 48 (T): -1.965 0.541 0.582 0.327 0.592 1.019 RESID 49 (V): -0.956 -0.306 0.236 2.317 -0.437 0.068 RESID 50 (K): 0.454 -0.009 0.912 0.007 0.924 -0.368 RESID 51 (E): 0.208 -0.157 -0.174 1.288 1.555 0.019 RESID 52 (V): -2.305 -0.317 -0.991 0.972 -0.560 -0.511 RESID 53 (M): -1.372 0.007 0.185 1.279 1.972 -0.190 RESID 54 (H): -2.417 -0.020 1.012 -0.350 0.592 0.395 RESID 55 (Y): -1.542 -0.207 ----- 1.898 1.416 0.001 RESID 56 (L): 1.110 -0.053 ----- 0.534 0.843 0.275 RESID 57 (G): -1.665 ----- ----- 0.141 ----- -0.950 RESID 58 (Q): -3.419 -0.047 ----- -0.356 0.364 -0.514 RESID 59 (Y): -0.221 -0.344 -1.409 0.652 0.230 0.141 RESID 60 (I): -3.109 -0.327 -0.271 -0.241 0.587 -0.850 RESID 61 (M): -2.078 0.338 1.813 -0.110 -0.207 -0.404 RESID 62 (V): 1.663 0.063 0.881 0.616 0.074 0.629 RESID 63 (K): -1.924 -0.124 -1.208 0.410 -1.038 -0.154 RESID 64 (Q): 1.645 -0.528 -0.073 0.720 0.295 -0.602 RESID 65 (L): -6.269 -0.149 0.401 0.797 1.683 -0.214 RESID 66 (Y): -1.740 0.149 0.267 -0.639 -0.989 -0.534 RESID 67 (D): 1.104 -0.430 -0.167 0.768 -0.513 0.090 RESID 68 (Q): -0.918 -0.275 0.568 1.009 0.612 -0.175 RESID 69 (Q): -3.971 -0.115 -0.529 0.427 -0.547 -0.145 RESID 70 (E): 0.178 -0.128 -0.516 -0.137 1.066 -0.474 RESID 71 (Q): -0.014 0.195 -2.325 1.879 -0.733 0.282 RESID 72 (H): -2.614 -0.384 1.429 1.214 1.246 -0.702 RESID 73 (M): -1.501 -0.083 0.247 -0.953 -2.476 0.285 RESID 74 (V): -3.226 -0.267 0.421 0.311 0.174 -0.163 RESID 75 (Y): 1.325 -0.290 -1.554 1.139 0.086 -0.721 RESID 76 (C): -7.075 0.247 -2.495 -3.365 4.643 -0.373 RESID 77 (G): 0.465 ----- -0.109 -0.076 ----- 0.602 RESID 78 (G): 5.545 ----- -0.391 1.201 ----- 0.758 RESID 79 (D): -1.543 0.079 -0.870 -0.376 3.508 -0.006 RESID 80 (L): 1.420 -0.076 1.174 0.731 0.414 -0.233 RESID 81 (L): -1.195 -0.231 0.056 0.426 1.276 0.835 RESID 82 (G): -0.699 ----- 0.454 0.805 ----- -0.170 RESID 83 (E): -0.347 -0.093 -0.048 -0.121 0.101 -0.651 RESID 84 (L): -1.508 -0.057 0.014 0.041 0.624 -0.491 RESID 85 (L): 1.427 -0.483 -0.087 0.162 1.605 -0.002 RESID 86 (G): 0.214 ----- -0.274 1.091 ----- -0.053 RESID 87 (R): -6.837 0.041 -0.817 -0.740 2.192 -0.113 RESID 88 (Q): -6.274 -0.286 1.210 -0.307 0.470 -0.067 RESID 89 (S): -0.112 0.615 -0.070 0.148 0.786 0.154 RESID 90 (F): -1.692 -0.207 2.611 0.644 -0.017 1.118 RESID 91 (S): -1.243 0.203 ----- -0.056 -0.086 0.562 RESID 92 (V): -0.484 -0.022 ----- -0.596 -0.386 0.214 RESID 93 (K): -1.831 -0.474 0.798 0.659 -0.553 0.293 RESID 94 (D): -3.652 -0.084 ----- -0.150 -0.412 -0.506 RESID 95 (P): ----- -0.283 ----- 0.392 0.949 ----- RESID 96 (S): 1.456 -0.109 ----- 0.678 0.641 0.283 RESID 97 (P): ----- -0.032 ----- 0.606 -0.032 ----- RESID 98 (L): -2.817 -0.142 ----- -0.679 0.044 -0.012 RESID 99 (Y): -0.211 0.094 1.159 -1.220 -0.836 -0.916 RESID 100 (D): -0.160 -0.016 -0.816 0.553 0.130 0.388 RESID 101 (M): -0.811 -0.056 2.225 1.187 -0.622 -0.644 RESID 102 (L): 2.211 -0.057 -0.405 0.786 0.001 0.294 RESID 103 (R): 2.579 -0.099 1.320 0.795 -0.203 -0.192 RESID 104 (K): -1.657 -0.164 0.754 0.361 0.973 -0.437 RESID 105 (N): -3.532 -0.380 -0.603 0.543 1.024 -0.364 RESID 106 (L): 3.621 -0.509 1.078 0.267 -0.970 -0.567 RESID 107 (V): 7.350 -0.036 -0.044 -0.087 1.004 -0.158 RESID 108 (T): 1.605 0.136 -0.094 -0.551 1.181 0.408 RESID 109 (L): -2.619 -0.138 0.267 0.823 -0.689 0.213 RESID 110 (A): 1.300 -0.332 1.303 1.046 -1.361 0.238 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 83 Average Difference: 1.228 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 94 Average Difference: 0.051 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 72 Average Difference: -0.150 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 87 Average Difference: -0.317 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 80 Average Difference: -0.502 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 83 Average Difference: 0.072 +/- 0.455 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 121.452 -0.783 RESID 24 (I): HA 4.147 4.147 4.042 0.105 RESID 24 (I): C 175.650 175.650 175.956 -0.306 RESID 24 (I): CA 61.342 61.342 62.209 -0.867 RESID 24 (I): CB 38.977 38.977 36.400 2.577 RESID 24 (I): H 8.122 8.122 8.594 -0.472 RESID 25 (N): N 121.886 121.886 125.308 -3.422 RESID 25 (N): HA 4.702 4.702 4.780 -0.078 RESID 25 (N): C 174.775 174.775 174.020 0.755 RESID 25 (N): CA 53.730 53.730 53.223 0.507 RESID 25 (N): CB 39.301 39.301 40.156 -0.855 RESID 25 (N): H 8.436 8.436 8.988 -0.552 RESID 26 (Q): N 118.706 118.706 119.594 -0.888 RESID 26 (Q): HA 4.582 4.582 4.635 -0.053 RESID 26 (Q): C 175.291 175.291 174.072 1.219 RESID 26 (Q): CA 55.640 55.640 55.508 0.132 RESID 26 (Q): CB 32.218 32.218 31.374 0.844 RESID 26 (Q): H 8.208 8.208 7.889 0.319 RESID 27 (V): N 113.658 113.658 120.532 -6.874 RESID 27 (V): HA 4.876 4.876 4.344 0.532 RESID 27 (V): C 173.900 173.900 173.880 0.020 RESID 27 (V): CA 59.116 59.116 62.101 -2.985 RESID 27 (V): CB 36.014 36.014 35.443 0.571 RESID 27 (V): H 9.401 9.401 8.089 1.312 RESID 28 (R): N 121.535 121.535 122.594 -1.059 RESID 28 (R): HA 5.457 5.457 4.939 0.518 RESID 28 (R): CA 52.571 52.571 52.974 -0.403 RESID 28 (R): CB 33.652 33.652 31.650 2.002 RESID 28 (R): H 8.904 8.904 8.695 0.209 RESID 29 (P): HA 5.009 5.009 4.753 0.256 RESID 29 (P): CA 61.940 61.940 61.421 0.519 RESID 29 (P): CB 32.254 32.254 33.098 -0.844 RESID 30 (K): N 121.258 121.258 119.283 1.975 RESID 30 (K): HA 4.201 4.201 4.398 -0.197 RESID 30 (K): C 177.557 177.557 178.239 -0.682 RESID 30 (K): CA 57.385 57.385 55.013 2.372 RESID 30 (K): CB 33.850 33.850 33.334 0.516 RESID 30 (K): H 8.477 8.477 8.243 0.234 RESID 31 (L): N 121.577 121.577 124.931 -3.354 RESID 31 (L): HA 4.062 4.062 4.169 -0.107 RESID 31 (L): CA 60.196 60.196 59.502 0.694 RESID 31 (L): CB 39.775 39.775 39.862 -0.087 RESID 31 (L): H 8.599 8.599 8.931 -0.332 RESID 32 (P): HA 4.137 4.137 4.267 -0.130 RESID 32 (P): CA 66.485 66.485 65.424 1.061 RESID 32 (P): CB 31.586 31.586 31.343 0.243 RESID 33 (L): N 113.299 113.299 118.642 -5.343 RESID 33 (L): HA 3.975 3.975 4.237 -0.262 RESID 33 (L): C 177.726 177.726 178.434 -0.708 RESID 33 (L): CA 56.140 56.140 56.659 -0.519 RESID 33 (L): CB 41.830 41.830 41.689 0.141 RESID 33 (L): H 6.610 6.610 7.488 -0.878 RESID 34 (L): N 121.730 121.730 122.069 -0.339 RESID 34 (L): HA 3.396 3.396 3.881 -0.485 RESID 34 (L): C 177.467 177.467 178.271 -0.804 RESID 34 (L): CA 58.261 58.261 58.828 -0.566 RESID 34 (L): CB 41.836 41.836 41.759 0.077 RESID 34 (L): H 8.411 8.411 8.977 -0.566 RESID 35 (K): N 114.927 114.927 117.793 -2.866 RESID 35 (K): HA 3.804 3.804 3.898 -0.094 RESID 35 (K): C 180.207 180.207 178.941 1.266 RESID 35 (K): CA 60.140 60.140 58.997 1.143 RESID 35 (K): CB 32.569 32.569 31.724 0.845 RESID 35 (K): H 7.964 7.964 7.623 0.341 RESID 36 (I): N 119.935 119.935 119.947 -0.012 RESID 36 (I): HA 3.303 3.303 3.416 -0.113 RESID 36 (I): C 176.418 176.418 178.074 -1.656 RESID 36 (I): CA 64.484 64.484 62.911 1.573 RESID 36 (I): CB 37.629 37.629 36.368 1.261 RESID 36 (I): H 6.739 6.739 7.100 -0.361 RESID 37 (L): N 116.682 116.682 120.495 -3.813 RESID 37 (L): HA 3.528 3.528 3.404 0.124 RESID 37 (L): C 180.263 180.263 178.981 1.282 RESID 37 (L): CA 58.225 58.225 58.140 0.085 RESID 37 (L): CB 39.142 39.142 40.694 -1.552 RESID 37 (L): H 7.633 7.633 8.155 -0.522 RESID 38 (H): N 117.463 117.463 117.802 -0.339 RESID 38 (H): HA 4.682 4.682 4.141 0.541 RESID 38 (H): C 179.936 179.936 177.822 2.114 RESID 38 (H): CA 57.291 57.291 59.130 -1.839 RESID 38 (H): CB 30.732 30.732 29.906 0.826 RESID 38 (H): H 8.932 8.932 8.618 0.314 RESID 39 (A): N 124.102 124.102 121.767 2.335 RESID 39 (A): HA 4.251 4.251 4.105 0.146 RESID 39 (A): C 178.764 178.764 178.735 0.029 RESID 39 (A): CA 55.123 55.123 54.300 0.823 RESID 39 (A): CB 18.111 18.111 18.530 -0.419 RESID 39 (A): H 7.951 7.951 8.085 -0.134 RESID 40 (A): N 118.164 118.164 118.715 -0.551 RESID 40 (A): HA 4.421 4.421 4.349 0.072 RESID 40 (A): C 176.261 176.261 177.692 -1.431 RESID 40 (A): CA 52.136 52.136 53.193 -1.057 RESID 40 (A): CB 21.112 21.112 19.395 1.717 RESID 40 (A): H 7.647 7.647 8.064 -0.417 RESID 41 (G): N 103.894 103.894 103.894 0.000 RESID 41 (G): C 174.412 174.412 173.986 0.426 RESID 41 (G): CA 44.854 44.854 44.847 0.007 RESID 41 (G): H 7.677 7.677 7.636 0.041 RESID 42 (A): N 123.549 123.549 123.223 0.326 RESID 42 (A): HA 3.630 3.630 4.400 -0.770 RESID 42 (A): C 175.956 175.956 175.522 0.434 RESID 42 (A): CA 52.680 52.680 51.447 1.233 RESID 42 (A): CB 19.233 19.233 20.362 -1.129 RESID 42 (A): H 7.559 7.559 7.382 0.177 RESID 43 (Q): N 117.516 117.516 114.774 2.742 RESID 43 (Q): HA 4.378 4.378 3.493 0.885 RESID 43 (Q): C 175.528 175.528 174.154 1.374 RESID 43 (Q): CA 54.619 54.619 55.048 -0.429 RESID 43 (Q): CB 32.196 32.196 30.114 2.082 RESID 43 (Q): H 8.531 8.531 8.113 0.418 RESID 44 (G): N 108.084 108.084 108.398 -0.314 RESID 44 (G): C 174.073 174.073 173.902 0.171 RESID 44 (G): CA 44.623 44.623 45.624 -1.001 RESID 44 (G): H 8.535 8.535 7.848 0.687 RESID 45 (E): N 114.485 114.485 124.984 -10.499 RESID 45 (E): HA 4.610 4.610 3.175 1.435 RESID 45 (E): C 174.007 174.007 174.900 -0.893 RESID 45 (E): CA 56.850 56.850 55.936 0.914 RESID 45 (E): CB 33.035 33.035 27.821 5.214 RESID 45 (E): H 8.293 8.293 8.768 -0.475 RESID 46 (M): N 115.370 115.370 118.834 -3.464 RESID 46 (M): HA 5.047 5.047 4.538 0.509 RESID 46 (M): C 174.637 174.637 173.939 0.698 RESID 46 (M): CA 54.239 54.239 53.220 1.019 RESID 46 (M): CB 35.727 35.727 33.226 2.501 RESID 46 (M): H 6.871 6.871 7.200 -0.329 RESID 47 (F): N 118.922 118.922 119.184 -0.262 RESID 47 (F): HA 5.104 5.104 4.844 0.260 RESID 47 (F): C 175.742 175.742 175.489 0.253 RESID 47 (F): CA 57.365 57.365 55.256 2.109 RESID 47 (F): CB 46.882 46.882 38.375 8.507 RESID 47 (F): H 8.611 8.611 6.687 1.924 RESID 48 (T): N 110.603 110.603 113.428 -2.825 RESID 48 (T): HA 4.982 4.982 4.528 0.454 RESID 48 (T): C 176.666 176.666 175.661 1.005 RESID 48 (T): CA 61.021 61.021 59.950 1.071 RESID 48 (T): CB 71.136 71.136 71.084 0.052 RESID 48 (T): H 9.113 9.113 8.036 1.077 RESID 49 (V): N 121.595 121.595 122.183 -0.588 RESID 49 (V): HA 3.393 3.393 3.661 -0.268 RESID 49 (V): C 177.726 177.726 177.312 0.414 RESID 49 (V): CA 68.209 68.209 66.656 1.553 RESID 49 (V): CB 31.361 31.361 31.803 -0.442 RESID 49 (V): H 9.074 9.074 8.988 0.086 RESID 50 (K): N 118.504 118.504 117.908 0.596 RESID 50 (K): HA 3.959 3.959 3.952 0.007 RESID 50 (K): C 180.060 180.060 178.889 1.171 RESID 50 (K): CA 59.920 59.920 59.880 0.040 RESID 50 (K): CB 32.807 32.807 31.676 1.131 RESID 50 (K): H 8.131 8.131 8.373 -0.242 RESID 51 (E): N 119.547 119.547 119.605 -0.058 RESID 51 (E): HA 4.038 4.038 4.223 -0.185 RESID 51 (E): C 178.583 178.583 178.860 -0.277 RESID 51 (E): CA 59.856 59.856 58.348 1.508 RESID 51 (E): CB 31.402 31.402 29.854 1.548 RESID 51 (E): H 7.882 7.882 7.815 0.067 RESID 52 (V): N 119.078 119.078 121.536 -2.458 RESID 52 (V): HA 3.254 3.254 3.586 -0.332 RESID 52 (V): C 177.546 177.546 178.529 -0.983 RESID 52 (V): CA 67.861 67.861 66.906 0.955 RESID 52 (V): CB 31.231 31.231 31.785 -0.554 RESID 52 (V): H 8.258 8.258 8.727 -0.469 RESID 53 (M): N 114.606 114.606 115.765 -1.159 RESID 53 (M): HA 4.231 4.231 4.180 0.051 RESID 53 (M): C 178.640 178.640 178.290 0.350 RESID 53 (M): CA 57.902 57.902 57.036 0.866 RESID 53 (M): CB 32.640 32.640 30.739 1.901 RESID 53 (M): H 8.201 8.201 8.365 -0.164 RESID 54 (H): N 118.707 118.707 121.001 -2.294 RESID 54 (H): HA 4.146 4.146 4.082 0.064 RESID 54 (H): C 178.531 178.531 177.519 1.012 RESID 54 (H): CA 60.012 60.012 59.744 0.268 RESID 54 (H): CB 30.160 30.160 30.256 -0.096 RESID 54 (H): H 8.122 8.122 7.638 0.484 RESID 55 (Y): N 116.875 116.875 118.164 -1.289 RESID 55 (Y): HA 3.868 3.868 4.106 -0.238 RESID 55 (Y): CA 63.737 63.737 61.518 2.219 RESID 55 (Y): CB 39.034 39.034 37.739 1.294 RESID 55 (Y): H 8.480 8.480 8.531 -0.051 RESID 56 (L): N 120.976 120.976 120.009 0.967 RESID 56 (L): HA 3.831 3.831 3.919 -0.088 RESID 56 (L): CA 58.363 58.363 57.903 0.460 RESID 56 (L): CB 42.392 42.392 41.553 0.839 RESID 56 (L): H 8.452 8.452 8.285 0.167 RESID 57 (G): N 105.050 105.050 106.701 -1.651 RESID 57 (G): CA 47.146 47.146 47.094 0.052 RESID 57 (G): H 7.710 7.710 8.540 -0.830 RESID 58 (Q): N 119.017 119.017 122.288 -3.271 RESID 58 (Q): HA 3.827 3.827 3.874 -0.047 RESID 58 (Q): CA 58.678 58.678 59.042 -0.364 RESID 58 (Q): CB 28.875 28.875 28.544 0.331 RESID 58 (Q): H 7.649 7.649 8.051 -0.402 RESID 59 (Y): N 120.995 120.995 121.088 -0.093 RESID 59 (Y): HA 3.804 3.804 4.146 -0.342 RESID 59 (Y): C 176.215 176.215 177.699 -1.484 RESID 59 (Y): CA 62.565 62.565 62.078 0.487 RESID 59 (Y): CB 38.603 38.603 38.486 0.117 RESID 59 (Y): H 8.500 8.500 8.308 0.192 RESID 60 (I): N 116.781 116.781 120.056 -3.275 RESID 60 (I): HA 3.275 3.275 3.583 -0.308 RESID 60 (I): C 177.952 177.952 178.257 -0.305 RESID 60 (I): CA 65.670 65.670 65.799 -0.129 RESID 60 (I): CB 38.558 38.558 37.878 0.680 RESID 60 (I): H 7.612 7.612 8.472 -0.860 RESID 61 (M): N 115.626 115.626 118.119 -2.493 RESID 61 (M): HA 4.529 4.529 4.170 0.359 RESID 61 (M): C 180.579 180.579 178.350 2.229 RESID 61 (M): CA 57.662 57.662 58.219 -0.557 RESID 61 (M): CB 31.449 31.449 31.989 -0.540 RESID 61 (M): H 7.717 7.717 8.034 -0.317 RESID 62 (V): N 120.907 120.907 118.924 1.983 RESID 62 (V): HA 3.829 3.829 3.789 0.040 RESID 62 (V): C 178.786 178.786 177.891 0.895 RESID 62 (V): CA 66.001 66.001 65.481 0.520 RESID 62 (V): CB 31.983 31.983 31.908 0.075 RESID 62 (V): H 9.021 9.021 8.155 0.866 RESID 63 (K): N 116.704 116.704 117.068 -0.364 RESID 63 (K): HA 4.057 4.057 4.315 -0.258 RESID 63 (K): C 174.784 174.784 175.829 -1.045 RESID 63 (K): CA 56.083 56.083 55.205 0.878 RESID 63 (K): CB 31.332 31.332 32.326 -0.994 RESID 63 (K): H 7.824 7.824 7.916 -0.092 RESID 64 (Q): N 115.371 115.371 114.961 0.410 RESID 64 (Q): HA 3.621 3.621 4.206 -0.585 RESID 64 (Q): C 175.550 175.550 175.727 -0.177 RESID 64 (Q): CA 56.979 56.979 56.310 0.669 RESID 64 (Q): CB 26.248 26.248 26.293 -0.045 RESID 64 (Q): H 7.653 7.653 8.103 -0.450 RESID 65 (L): N 115.332 115.332 121.015 -5.683 RESID 65 (L): HA 4.435 4.435 4.643 -0.208 RESID 65 (L): C 175.979 175.979 175.624 0.355 RESID 65 (L): CA 54.601 54.601 53.316 1.285 RESID 65 (L): CB 41.936 41.936 39.530 2.406 RESID 65 (L): H 8.059 8.059 8.235 -0.176 RESID 66 (Y): N 113.240 113.240 115.748 -2.508 RESID 66 (Y): HA 5.260 5.260 5.069 0.191 RESID 66 (Y): C 174.107 174.107 173.819 0.288 RESID 66 (Y): CA 54.674 54.674 55.550 -0.876 RESID 66 (Y): CB 39.759 39.759 40.733 -0.974 RESID 66 (Y): H 6.845 6.845 7.520 -0.675 RESID 67 (D): N 122.255 122.255 120.953 1.302 RESID 67 (D): HA 4.435 4.435 4.843 -0.408 RESID 67 (D): C 176.779 176.779 176.775 0.004 RESID 67 (D): CA 53.786 53.786 52.807 0.979 RESID 67 (D): CB 43.359 43.359 43.916 -0.557 RESID 67 (D): H 8.341 8.341 8.227 0.114 RESID 68 (Q): N 123.090 123.090 123.658 -0.568 RESID 68 (Q): HA 3.881 3.881 4.193 -0.312 RESID 68 (Q): C 177.122 177.122 176.485 0.637 RESID 68 (Q): CA 58.889 58.889 57.875 1.014 RESID 68 (Q): CB 29.065 29.065 28.717 0.348 RESID 68 (Q): H 8.552 8.552 8.704 -0.152 RESID 69 (Q): N 115.295 115.295 119.157 -3.862 RESID 69 (Q): HA 4.339 4.339 4.466 -0.127 RESID 69 (Q): C 176.272 176.272 176.808 -0.536 RESID 69 (Q): CA 56.935 56.935 56.825 0.110 RESID 69 (Q): CB 29.916 29.916 30.618 -0.702 RESID 69 (Q): H 8.347 8.347 8.519 -0.172 RESID 70 (E): N 122.341 122.341 122.800 -0.459 RESID 70 (E): HA 4.491 4.491 4.584 -0.093 RESID 70 (E): C 175.832 175.832 176.321 -0.489 RESID 70 (E): CA 55.086 55.086 55.111 -0.025 RESID 70 (E): CB 29.538 29.538 28.376 1.162 RESID 70 (E): H 8.237 8.237 8.668 -0.431 RESID 71 (Q): N 119.185 119.185 119.045 0.140 RESID 71 (Q): HA 4.501 4.501 4.318 0.183 RESID 71 (Q): C 173.848 173.848 176.312 -2.464 RESID 71 (Q): CA 59.800 59.800 57.999 1.801 RESID 71 (Q): CB 28.182 28.182 28.965 -0.783 RESID 71 (Q): H 8.206 8.206 7.767 0.439 RESID 72 (H): N 109.549 109.549 112.131 -2.582 RESID 72 (H): HA 4.180 4.180 4.533 -0.353 RESID 72 (H): C 175.790 175.790 174.422 1.368 RESID 72 (H): CA 56.281 56.281 55.433 0.848 RESID 72 (H): CB 31.075 31.075 29.751 1.324 RESID 72 (H): H 7.383 7.383 8.148 -0.765 RESID 73 (M): N 119.174 119.174 120.414 -1.240 RESID 73 (M): HA 4.570 4.570 4.751 -0.181 RESID 73 (M): C 174.242 174.242 173.956 0.286 RESID 73 (M): CA 53.027 53.027 53.932 -0.905 RESID 73 (M): CB 31.709 31.709 34.550 -2.841 RESID 73 (M): H 7.655 7.655 7.414 0.241 RESID 74 (V): N 122.522 122.522 125.307 -2.785 RESID 74 (V): HA 3.923 3.923 4.125 -0.202 RESID 74 (V): C 174.851 174.851 174.326 0.525 RESID 74 (V): CA 61.394 61.394 61.206 0.188 RESID 74 (V): CB 32.787 32.787 32.686 0.101 RESID 74 (V): H 8.443 8.443 8.617 -0.174 RESID 75 (Y): N 125.773 125.773 125.190 0.583 RESID 75 (Y): HA 4.752 4.752 5.046 -0.294 RESID 75 (Y): C 174.923 174.923 176.297 -1.374 RESID 75 (Y): CA 57.812 57.812 56.675 1.137 RESID 75 (Y): CB 38.633 38.633 38.117 0.516 RESID 75 (Y): H 8.256 8.256 8.926 -0.670 RESID 76 (C): N 116.702 116.702 123.433 -6.731 RESID 76 (C): HA 4.747 4.747 4.452 0.295 RESID 76 (C): C 174.231 174.231 175.716 -1.485 RESID 76 (C): CA 56.103 56.103 59.017 -2.914 RESID 76 (C): CB 29.589 29.589 25.707 3.882 RESID 76 (C): H 8.266 8.266 8.503 -0.237 RESID 77 (G): N 111.675 111.675 110.097 1.578 RESID 77 (G): C 174.662 174.662 174.601 0.061 RESID 77 (G): CA 47.149 47.149 45.861 1.288 RESID 77 (G): H 8.483 8.483 7.792 0.691 RESID 78 (G): N 113.022 113.022 110.675 2.347 RESID 78 (G): C 172.811 172.811 173.453 -0.642 RESID 78 (G): CA 45.752 45.752 44.881 0.871 RESID 78 (G): H 8.892 8.892 8.295 0.597 RESID 79 (D): N 119.457 119.457 120.579 -1.122 RESID 79 (D): HA 4.892 4.892 4.950 -0.058 RESID 79 (D): C 176.302 176.302 177.493 -1.191 RESID 79 (D): CA 53.047 53.047 52.737 0.310 RESID 79 (D): CB 47.271 47.271 43.235 4.036 RESID 79 (D): H 7.795 7.795 7.943 -0.148 RESID 80 (L): N 128.421 128.421 124.588 3.833 RESID 80 (L): HA 4.064 4.064 4.078 -0.014 RESID 80 (L): C 179.059 179.059 178.679 0.380 RESID 80 (L): CA 58.523 58.523 57.800 0.723 RESID 80 (L): CB 42.647 42.647 42.178 0.469 RESID 80 (L): H 8.549 8.549 8.742 -0.193 RESID 81 (L): N 118.678 118.678 120.347 -1.669 RESID 81 (L): HA 3.867 3.867 4.037 -0.170 RESID 81 (L): C 178.542 178.542 178.244 0.298 RESID 81 (L): CA 58.526 58.526 58.136 0.390 RESID 81 (L): CB 42.649 42.649 41.359 1.290 RESID 81 (L): H 9.974 9.974 8.987 0.987 RESID 82 (G): N 105.642 105.642 105.806 -0.164 RESID 82 (G): C 176.907 176.907 176.556 0.351 RESID 82 (G): CA 47.993 47.993 47.211 0.782 RESID 82 (G): H 7.543 7.543 7.826 -0.283 RESID 83 (E): N 121.762 121.762 122.658 -0.896 RESID 83 (E): HA 3.982 3.982 4.074 -0.092 RESID 83 (E): C 179.215 179.215 179.348 -0.133 RESID 83 (E): CA 59.161 59.161 59.340 -0.180 RESID 83 (E): CB 29.471 29.471 29.497 -0.026 RESID 83 (E): H 7.537 7.537 8.187 -0.650 RESID 84 (L): N 118.478 118.478 118.264 0.214 RESID 84 (L): HA 4.024 4.024 4.129 -0.105 RESID 84 (L): C 178.842 178.842 178.841 0.001 RESID 84 (L): CA 57.475 57.475 56.926 0.549 RESID 84 (L): CB 42.392 42.392 41.801 0.591 RESID 84 (L): H 7.717 7.717 8.311 -0.594 RESID 85 (L): N 115.268 115.268 114.273 0.995 RESID 85 (L): HA 3.777 3.777 4.204 -0.427 RESID 85 (L): C 177.773 177.773 177.964 -0.191 RESID 85 (L): CA 56.375 56.375 56.402 -0.027 RESID 85 (L): CB 43.893 43.893 42.708 1.185 RESID 85 (L): H 8.091 8.091 7.966 0.125 RESID 86 (G): N 107.339 107.339 106.854 0.485 RESID 86 (G): C 174.143 174.143 174.285 -0.142 RESID 86 (G): CA 46.315 46.315 45.007 1.308 RESID 86 (G): H 7.993 7.993 8.017 -0.024 RESID 87 (R): N 113.292 113.292 119.841 -6.549 RESID 87 (R): HA 4.654 4.654 4.630 0.024 RESID 87 (R): C 174.720 174.720 175.495 -0.775 RESID 87 (R): CA 54.160 54.160 55.121 -0.961 RESID 87 (R): CB 34.456 34.456 32.447 2.009 RESID 87 (R): H 7.407 7.407 7.513 -0.106 RESID 88 (Q): N 116.042 116.042 122.382 -6.340 RESID 88 (Q): HA 4.046 4.046 4.349 -0.303 RESID 88 (Q): C 175.946 175.946 174.788 1.158 RESID 88 (Q): CA 57.175 57.175 57.400 -0.225 RESID 88 (Q): CB 29.790 29.790 29.390 0.400 RESID 88 (Q): H 8.660 8.660 8.718 -0.058 RESID 89 (S): N 110.533 110.533 110.490 0.043 RESID 89 (S): HA 5.431 5.431 4.922 0.509 RESID 89 (S): C 173.062 173.062 173.012 0.050 RESID 89 (S): CA 57.019 57.019 56.447 0.572 RESID 89 (S): CB 66.577 66.577 65.800 0.777 RESID 89 (S): H 7.620 7.620 7.460 0.160 RESID 90 (F): N 115.219 115.219 117.742 -2.523 RESID 90 (F): HA 4.695 4.695 4.879 -0.184 RESID 90 (F): C 175.233 175.233 172.441 2.792 RESID 90 (F): CA 57.095 57.095 56.851 0.244 RESID 90 (F): CB 40.346 40.346 40.429 -0.083 RESID 90 (F): H 8.557 8.557 7.744 0.813 RESID 91 (S): N 113.681 113.681 114.714 -1.033 RESID 91 (S): HA 5.391 5.391 5.151 0.240 RESID 91 (S): CA 54.564 54.564 55.041 -0.477 RESID 91 (S): CB 65.366 65.366 65.767 -0.401 RESID 91 (S): H 9.006 9.006 8.479 0.527 RESID 92 (V): N 121.388 121.388 126.229 -4.841 RESID 92 (V): HA 3.943 3.943 3.886 0.057 RESID 92 (V): CA 64.195 64.195 65.079 -0.884 RESID 92 (V): CB 31.231 31.231 32.059 -0.828 RESID 92 (V): H 8.983 8.983 9.127 -0.144 RESID 93 (K): N 116.161 116.161 118.951 -2.790 RESID 93 (K): HA 3.983 3.983 4.295 -0.312 RESID 93 (K): C 177.088 177.088 176.014 1.074 RESID 93 (K): CA 57.181 57.181 57.178 0.003 RESID 93 (K): CB 32.124 32.124 33.131 -1.007 RESID 93 (K): H 8.078 8.078 7.835 0.243 RESID 94 (D): N 115.406 115.406 118.615 -3.209 RESID 94 (D): HA 4.949 4.949 4.954 -0.005 RESID 94 (D): CA 51.557 51.557 51.595 -0.038 RESID 94 (D): CB 41.445 41.445 41.251 0.194 RESID 94 (D): H 7.385 7.385 7.617 -0.232 RESID 95 (P): HA 4.437 4.437 4.800 -0.363 RESID 95 (P): CA 63.889 63.889 63.329 0.560 RESID 95 (P): CB 32.760 32.760 30.864 1.895 RESID 96 (S): N 118.819 118.819 117.066 1.753 RESID 96 (S): HA 4.220 4.220 4.364 -0.144 RESID 96 (S): CA 64.406 64.406 63.056 1.350 RESID 96 (S): CB 61.862 61.862 61.977 -0.115 RESID 96 (S): H 8.104 8.104 8.232 -0.128 RESID 97 (P): HA 4.349 4.349 4.319 0.030 RESID 97 (P): CA 65.911 65.911 65.201 0.710 RESID 97 (P): CB 31.495 31.495 31.398 0.097 RESID 98 (L): N 118.063 118.063 120.663 -2.600 RESID 98 (L): HA 3.603 3.603 3.737 -0.135 RESID 98 (L): CA 57.101 57.101 57.415 -0.314 RESID 98 (L): CB 41.396 41.396 41.322 0.074 RESID 98 (L): H 7.087 7.087 7.315 -0.228 RESID 99 (Y): N 118.063 118.063 118.355 -0.292 RESID 99 (Y): HA 4.144 4.144 4.002 0.142 RESID 99 (Y): C 178.914 178.914 177.875 1.039 RESID 99 (Y): CA 61.268 61.268 62.671 -1.403 RESID 99 (Y): CB 36.968 36.968 37.914 -0.946 RESID 99 (Y): H 7.594 7.594 8.565 -0.971 RESID 100 (D): N 119.682 119.682 119.750 -0.068 RESID 100 (D): HA 4.326 4.326 4.307 0.019 RESID 100 (D): C 177.737 177.737 178.246 -0.509 RESID 100 (D): CA 57.875 57.875 57.336 0.539 RESID 100 (D): CB 41.088 41.088 40.890 0.198 RESID 100 (D): H 8.315 8.315 7.898 0.417 RESID 101 (M): N 118.784 118.784 118.802 -0.018 RESID 101 (M): HA 3.969 3.969 4.135 -0.166 RESID 101 (M): C 180.080 180.080 177.849 2.231 RESID 101 (M): CA 59.420 59.420 58.315 1.105 RESID 101 (M): CB 31.642 31.642 32.164 -0.522 RESID 101 (M): H 7.245 7.245 7.826 -0.581 RESID 102 (L): N 121.572 121.572 120.534 1.038 RESID 102 (L): HA 3.701 3.701 3.802 -0.101 RESID 102 (L): C 178.566 178.566 179.379 -0.813 RESID 102 (L): CA 58.743 58.743 57.828 0.916 RESID 102 (L): CB 41.446 41.446 41.301 0.145 RESID 102 (L): H 8.471 8.471 8.175 0.296 RESID 103 (R): N 117.180 117.180 115.088 2.092 RESID 103 (R): HA 3.970 3.970 4.114 -0.144 RESID 103 (R): C 178.818 178.818 177.627 1.191 RESID 103 (R): CA 59.503 59.503 58.578 0.925 RESID 103 (R): CB 30.216 30.216 30.295 -0.079 RESID 103 (R): H 7.933 7.933 8.000 -0.067 RESID 104 (K): N 114.206 114.206 115.606 -1.400 RESID 104 (K): HA 4.216 4.216 4.377 -0.161 RESID 104 (K): C 177.556 177.556 176.453 1.103 RESID 104 (K): CA 57.753 57.753 56.866 0.887 RESID 104 (K): CB 34.100 34.100 32.738 1.362 RESID 104 (K): H 7.171 7.171 7.458 -0.287 RESID 105 (N): N 114.097 114.097 116.354 -2.257 RESID 105 (N): HA 4.731 4.731 4.811 -0.080 RESID 105 (N): C 172.822 172.822 175.474 -2.652 RESID 105 (N): CA 54.843 54.843 54.419 0.424 RESID 105 (N): CB 42.341 42.341 41.085 1.256 RESID 105 (N): H 7.661 7.661 7.795 -0.134 RESID 106 (L): N 118.656 118.656 117.290 1.366 RESID 106 (L): HA 4.671 4.671 4.913 -0.242 RESID 106 (L): C 175.658 175.658 177.095 -1.437 RESID 106 (L): CA 54.158 54.158 53.699 0.459 RESID 106 (L): CB 43.610 43.610 42.435 1.175 RESID 106 (L): H 7.440 7.440 8.015 -0.575 RESID 107 (V): N 122.765 122.765 115.836 6.929 RESID 107 (V): HA 4.214 4.214 4.161 0.053 RESID 107 (V): C 176.054 176.054 176.492 -0.438 RESID 107 (V): CA 62.143 62.143 62.891 -0.748 RESID 107 (V): CB 33.556 33.556 32.194 1.362 RESID 107 (V): H 8.158 8.158 7.918 0.240 RESID 108 (T): N 120.921 120.921 121.128 -0.207 RESID 108 (T): HA 4.332 4.332 4.256 0.076 RESID 108 (T): C 174.216 174.216 174.799 -0.583 RESID 108 (T): CA 62.726 62.726 64.236 -1.510 RESID 108 (T): CB 69.777 69.777 68.793 0.984 RESID 108 (T): H 8.524 8.524 8.218 0.306 RESID 109 (L): N 125.518 125.518 127.810 -2.292 RESID 109 (L): HA 4.355 4.355 4.535 -0.180 RESID 109 (L): C 176.523 176.523 175.924 0.599 RESID 109 (L): CA 55.047 55.047 54.185 0.862 RESID 109 (L): CB 42.590 42.590 45.302 -2.712 RESID 109 (L): H 8.312 8.312 8.124 0.188 RESID 110 (A): N 125.099 125.099 124.542 0.557 RESID 110 (A): HA 4.366 4.366 4.843 -0.477 RESID 110 (A): C 176.847 176.847 175.833 1.014 RESID 110 (A): CA 52.628 52.628 52.095 0.533 RESID 110 (A): CB 19.706 19.706 20.406 -0.700 RESID 110 (A): H 8.257 8.257 8.319 -0.062 N HA C CA CB H RESID 25 (N): -3.422 -0.078 0.755 0.507 -0.855 -0.552 RESID 26 (Q): -0.888 -0.053 1.219 0.132 0.844 0.319 RESID 27 (V): -6.874 0.532 0.020 -2.985 0.571 1.312 RESID 28 (R): -1.059 0.518 ----- -0.403 2.002 0.209 RESID 29 (P): ----- 0.256 ----- 0.519 -0.844 ----- RESID 30 (K): 1.975 -0.197 -0.682 2.372 0.516 0.234 RESID 31 (L): -3.354 -0.107 ----- 0.694 -0.087 -0.332 RESID 32 (P): ----- -0.130 ----- 1.061 0.243 ----- RESID 33 (L): -5.343 -0.262 -0.708 -0.519 0.141 -0.878 RESID 34 (L): -0.339 -0.485 -0.804 -0.566 0.077 -0.566 RESID 35 (K): -2.866 -0.094 1.266 1.143 0.845 0.341 RESID 36 (I): -0.012 -0.113 -1.656 1.573 1.261 -0.361 RESID 37 (L): -3.813 0.124 1.282 0.085 -1.552 -0.522 RESID 38 (H): -0.339 0.541 2.114 -1.839 0.826 0.314 RESID 39 (A): 2.335 0.146 0.029 0.823 -0.419 -0.134 RESID 40 (A): -0.551 0.072 -1.431 -1.057 1.717 -0.417 RESID 41 (G): 0.000 ----- 0.426 0.007 ----- 0.041 RESID 42 (A): 0.326 -0.770 0.434 1.233 -1.129 0.177 RESID 43 (Q): 2.742 0.885 1.374 -0.429 2.082 0.418 RESID 44 (G): -0.314 ----- 0.171 -1.001 ----- 0.687 RESID 45 (E): -10.499 1.435 -0.893 0.914 5.214 -0.475 RESID 46 (M): -3.464 0.509 0.698 1.019 2.501 -0.329 RESID 47 (F): -0.262 0.260 0.253 2.109 8.507 1.924 RESID 48 (T): -2.825 0.454 1.005 1.071 0.052 1.077 RESID 49 (V): -0.588 -0.268 0.414 1.553 -0.442 0.086 RESID 50 (K): 0.596 0.007 1.171 0.040 1.131 -0.242 RESID 51 (E): -0.058 -0.185 -0.277 1.508 1.548 0.067 RESID 52 (V): -2.458 -0.332 -0.983 0.955 -0.554 -0.469 RESID 53 (M): -1.159 0.051 0.350 0.866 1.901 -0.164 RESID 54 (H): -2.294 0.064 1.012 0.268 -0.096 0.484 RESID 55 (Y): -1.289 -0.238 ----- 2.219 1.294 -0.051 RESID 56 (L): 0.967 -0.088 ----- 0.460 0.839 0.167 RESID 57 (G): -1.651 ----- ----- 0.052 ----- -0.830 RESID 58 (Q): -3.271 -0.047 ----- -0.364 0.331 -0.402 RESID 59 (Y): -0.093 -0.342 -1.484 0.487 0.117 0.192 RESID 60 (I): -3.275 -0.308 -0.305 -0.129 0.680 -0.860 RESID 61 (M): -2.493 0.359 2.229 -0.557 -0.540 -0.317 RESID 62 (V): 1.983 0.040 0.895 0.520 0.075 0.866 RESID 63 (K): -0.364 -0.258 -1.045 0.878 -0.994 -0.092 RESID 64 (Q): 0.410 -0.585 -0.177 0.669 -0.045 -0.450 RESID 65 (L): -5.683 -0.208 0.355 1.285 2.406 -0.176 RESID 66 (Y): -2.508 0.191 0.288 -0.876 -0.974 -0.675 RESID 67 (D): 1.302 -0.408 0.004 0.979 -0.557 0.114 RESID 68 (Q): -0.568 -0.312 0.637 1.014 0.348 -0.152 RESID 69 (Q): -3.862 -0.127 -0.536 0.110 -0.702 -0.172 RESID 70 (E): -0.459 -0.093 -0.489 -0.025 1.162 -0.431 RESID 71 (Q): 0.140 0.183 -2.464 1.801 -0.783 0.439 RESID 72 (H): -2.582 -0.353 1.368 0.848 1.324 -0.765 RESID 73 (M): -1.240 -0.181 0.286 -0.905 -2.841 0.241 RESID 74 (V): -2.785 -0.202 0.525 0.188 0.101 -0.174 RESID 75 (Y): 0.583 -0.294 -1.374 1.137 0.516 -0.670 RESID 76 (C): -6.731 0.295 -1.485 -2.914 3.882 -0.237 RESID 77 (G): 1.578 ----- 0.061 1.288 ----- 0.691 RESID 78 (G): 2.347 ----- -0.642 0.871 ----- 0.597 RESID 79 (D): -1.122 -0.058 -1.191 0.310 4.036 -0.148 RESID 80 (L): 3.833 -0.014 0.380 0.723 0.469 -0.193 RESID 81 (L): -1.669 -0.170 0.298 0.390 1.290 0.987 RESID 82 (G): -0.164 ----- 0.351 0.782 ----- -0.283 RESID 83 (E): -0.896 -0.092 -0.133 -0.180 -0.026 -0.650 RESID 84 (L): 0.214 -0.105 0.001 0.549 0.591 -0.594 RESID 85 (L): 0.995 -0.427 -0.191 -0.027 1.185 0.125 RESID 86 (G): 0.485 ----- -0.142 1.308 ----- -0.024 RESID 87 (R): -6.549 0.024 -0.775 -0.961 2.009 -0.106 RESID 88 (Q): -6.340 -0.303 1.158 -0.225 0.400 -0.058 RESID 89 (S): 0.043 0.509 0.050 0.572 0.777 0.160 RESID 90 (F): -2.523 -0.184 2.792 0.244 -0.083 0.813 RESID 91 (S): -1.033 0.240 ----- -0.477 -0.401 0.527 RESID 92 (V): -4.841 0.057 ----- -0.884 -0.828 -0.144 RESID 93 (K): -2.790 -0.312 1.074 0.003 -1.007 0.243 RESID 94 (D): -3.209 -0.005 ----- -0.038 0.194 -0.232 RESID 95 (P): ----- -0.363 ----- 0.560 1.895 ----- RESID 96 (S): 1.753 -0.144 ----- 1.350 -0.115 -0.128 RESID 97 (P): ----- 0.030 ----- 0.710 0.097 ----- RESID 98 (L): -2.600 -0.135 ----- -0.314 0.074 -0.228 RESID 99 (Y): -0.292 0.142 1.039 -1.403 -0.946 -0.971 RESID 100 (D): -0.068 0.019 -0.509 0.539 0.198 0.417 RESID 101 (M): -0.018 -0.166 2.231 1.105 -0.522 -0.581 RESID 102 (L): 1.038 -0.101 -0.813 0.916 0.145 0.296 RESID 103 (R): 2.092 -0.144 1.191 0.925 -0.079 -0.067 RESID 104 (K): -1.400 -0.161 1.103 0.887 1.362 -0.287 RESID 105 (N): -2.257 -0.080 -2.652 0.424 1.256 -0.134 RESID 106 (L): 1.366 -0.242 -1.437 0.459 1.175 -0.575 RESID 107 (V): 6.929 0.053 -0.438 -0.748 1.362 0.240 RESID 108 (T): -0.207 0.076 -0.583 -1.510 0.984 0.306 RESID 109 (L): -2.292 -0.180 0.599 0.862 -2.712 0.188 RESID 110 (A): 0.557 -0.477 1.014 0.533 -0.700 -0.062 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 83 Average Difference: 1.158 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 94 Average Difference: 0.037 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 72 Average Difference: -0.102 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 87 Average Difference: -0.313 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 80 Average Difference: -0.579 +/- 1.593 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 83 Average Difference: 0.031 +/- 0.515 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.400 -1.731 RESID 24 (I): HA 4.147 4.147 3.987 0.160 RESID 24 (I): C 175.650 175.650 176.356 -0.706 RESID 24 (I): CA 61.342 61.342 62.337 -0.995 RESID 24 (I): CB 38.977 38.977 38.180 0.797 RESID 24 (I): H 8.122 8.122 8.542 -0.420 RESID 25 (N): N 121.886 121.886 124.041 -2.155 RESID 25 (N): HA 4.702 4.702 4.746 -0.044 RESID 25 (N): C 174.775 174.775 174.452 0.323 RESID 25 (N): CA 53.730 53.730 53.154 0.576 RESID 25 (N): CB 39.301 39.301 39.177 0.124 RESID 25 (N): H 8.436 8.436 8.786 -0.350 RESID 26 (Q): N 118.706 118.706 118.227 0.479 RESID 26 (Q): HA 4.582 4.582 4.543 0.039 RESID 26 (Q): C 175.291 175.291 173.741 1.550 RESID 26 (Q): CA 55.640 55.640 55.348 0.292 RESID 26 (Q): CB 32.218 32.218 30.337 1.881 RESID 26 (Q): H 8.208 8.208 8.037 0.171 RESID 27 (V): N 113.658 113.658 120.940 -7.282 RESID 27 (V): HA 4.876 4.876 4.330 0.546 RESID 27 (V): C 173.900 173.900 173.954 -0.054 RESID 27 (V): CA 59.116 59.116 61.413 -2.297 RESID 27 (V): CB 36.014 36.014 34.721 1.293 RESID 27 (V): H 9.401 9.401 8.361 1.040 RESID 28 (R): N 121.535 121.535 123.299 -1.764 RESID 28 (R): HA 5.457 5.457 4.834 0.623 RESID 28 (R): CA 52.571 52.571 53.156 -0.584 RESID 28 (R): CB 33.652 33.652 32.451 1.201 RESID 28 (R): H 8.904 8.904 8.390 0.514 RESID 29 (P): HA 5.009 5.009 4.743 0.266 RESID 29 (P): CA 61.940 61.940 61.308 0.632 RESID 29 (P): CB 32.254 32.254 33.341 -1.087 RESID 30 (K): N 121.258 121.258 119.463 1.795 RESID 30 (K): HA 4.201 4.201 4.499 -0.298 RESID 30 (K): C 177.557 177.557 177.113 0.444 RESID 30 (K): CA 57.385 57.385 54.941 2.444 RESID 30 (K): CB 33.850 33.850 34.636 -0.786 RESID 30 (K): H 8.477 8.477 7.886 0.591 RESID 31 (L): N 121.577 121.577 125.367 -3.790 RESID 31 (L): HA 4.062 4.062 4.127 -0.065 RESID 31 (L): CA 60.196 60.196 59.053 1.143 RESID 31 (L): CB 39.775 39.775 40.279 -0.504 RESID 31 (L): H 8.599 8.599 8.754 -0.155 RESID 32 (P): HA 4.137 4.137 4.228 -0.091 RESID 32 (P): CA 66.485 66.485 65.016 1.469 RESID 32 (P): CB 31.586 31.586 30.890 0.696 RESID 33 (L): N 113.299 113.299 118.164 -4.865 RESID 33 (L): HA 3.975 3.975 4.417 -0.442 RESID 33 (L): C 177.726 177.726 177.582 0.144 RESID 33 (L): CA 56.140 56.140 55.140 1.000 RESID 33 (L): CB 41.830 41.830 43.290 -1.460 RESID 33 (L): H 6.610 6.610 7.524 -0.914 RESID 34 (L): N 121.730 121.730 122.453 -0.723 RESID 34 (L): HA 3.396 3.396 3.797 -0.401 RESID 34 (L): C 177.467 177.467 178.240 -0.773 RESID 34 (L): CA 58.261 58.261 58.563 -0.302 RESID 34 (L): CB 41.836 41.836 41.823 0.013 RESID 34 (L): H 8.411 8.411 8.806 -0.395 RESID 35 (K): N 114.927 114.927 117.083 -2.156 RESID 35 (K): HA 3.804 3.804 3.941 -0.137 RESID 35 (K): C 180.207 180.207 179.118 1.089 RESID 35 (K): CA 60.140 60.140 58.516 1.625 RESID 35 (K): CB 32.569 32.569 31.700 0.869 RESID 35 (K): H 7.964 7.964 8.154 -0.190 RESID 36 (I): N 119.935 119.935 120.254 -0.319 RESID 36 (I): HA 3.303 3.303 3.516 -0.213 RESID 36 (I): C 176.418 176.418 177.887 -1.469 RESID 36 (I): CA 64.484 64.484 63.004 1.480 RESID 36 (I): CB 37.629 37.629 36.405 1.224 RESID 36 (I): H 6.739 6.739 7.490 -0.751 RESID 37 (L): N 116.682 116.682 120.735 -4.053 RESID 37 (L): HA 3.528 3.528 3.432 0.096 RESID 37 (L): C 180.263 180.263 179.084 1.179 RESID 37 (L): CA 58.225 58.225 58.193 0.032 RESID 37 (L): CB 39.142 39.142 40.554 -1.412 RESID 37 (L): H 7.633 7.633 7.814 -0.181 RESID 38 (H): N 117.463 117.463 117.657 -0.194 RESID 38 (H): HA 4.682 4.682 4.176 0.506 RESID 38 (H): C 179.936 179.936 177.911 2.025 RESID 38 (H): CA 57.291 57.291 58.892 -1.601 RESID 38 (H): CB 30.732 30.732 29.838 0.894 RESID 38 (H): H 8.932 8.932 8.555 0.377 RESID 39 (A): N 124.102 124.102 121.585 2.517 RESID 39 (A): HA 4.251 4.251 4.135 0.116 RESID 39 (A): C 178.764 178.764 178.729 0.035 RESID 39 (A): CA 55.123 55.123 54.204 0.919 RESID 39 (A): CB 18.111 18.111 18.545 -0.434 RESID 39 (A): H 7.951 7.951 8.082 -0.131 RESID 40 (A): N 118.164 118.164 119.472 -1.308 RESID 40 (A): HA 4.421 4.421 4.343 0.078 RESID 40 (A): C 176.261 176.261 178.048 -1.787 RESID 40 (A): CA 52.136 52.136 53.505 -1.369 RESID 40 (A): CB 21.112 21.112 19.471 1.641 RESID 40 (A): H 7.647 7.647 8.175 -0.528 RESID 41 (G): N 103.894 103.894 104.233 -0.339 RESID 41 (G): C 174.412 174.412 174.359 0.053 RESID 41 (G): CA 44.854 44.854 44.514 0.340 RESID 41 (G): H 7.677 7.677 7.731 -0.054 RESID 42 (A): N 123.549 123.549 122.852 0.697 RESID 42 (A): HA 3.630 3.630 4.384 -0.754 RESID 42 (A): C 175.956 175.956 175.152 0.804 RESID 42 (A): CA 52.680 52.680 51.695 0.985 RESID 42 (A): CB 19.233 19.233 20.432 -1.199 RESID 42 (A): H 7.559 7.559 7.590 -0.031 RESID 43 (Q): N 117.516 117.516 117.537 -0.021 RESID 43 (Q): HA 4.378 4.378 3.742 0.636 RESID 43 (Q): C 175.528 175.528 174.831 0.697 RESID 43 (Q): CA 54.619 54.619 55.420 -0.801 RESID 43 (Q): CB 32.196 32.196 31.166 1.030 RESID 43 (Q): H 8.531 8.531 8.368 0.163 RESID 44 (G): N 108.084 108.084 112.457 -4.373 RESID 44 (G): C 174.073 174.073 174.429 -0.356 RESID 44 (G): CA 44.623 44.623 44.685 -0.062 RESID 44 (G): H 8.535 8.535 8.011 0.524 RESID 45 (E): N 114.485 114.485 122.308 -7.823 RESID 45 (E): HA 4.610 4.610 3.950 0.660 RESID 45 (E): C 174.007 174.007 174.665 -0.658 RESID 45 (E): CA 56.850 56.850 55.935 0.915 RESID 45 (E): CB 33.035 33.035 28.579 4.456 RESID 45 (E): H 8.293 8.293 8.797 -0.504 RESID 46 (M): N 115.370 115.370 119.312 -3.942 RESID 46 (M): HA 5.047 5.047 4.305 0.742 RESID 46 (M): C 174.637 174.637 173.636 1.001 RESID 46 (M): CA 54.239 54.239 54.947 -0.708 RESID 46 (M): CB 35.727 35.727 34.788 0.939 RESID 46 (M): H 6.871 6.871 6.824 0.047 RESID 47 (F): N 118.922 118.922 121.032 -2.110 RESID 47 (F): HA 5.104 5.104 4.899 0.205 RESID 47 (F): C 175.742 175.742 174.831 0.911 RESID 47 (F): CA 57.365 57.365 54.609 2.756 RESID 47 (F): CB 46.882 46.882 41.159 5.723 RESID 47 (F): H 8.611 8.611 7.913 0.698 RESID 48 (T): N 110.603 110.603 112.795 -2.192 RESID 48 (T): HA 4.982 4.982 4.454 0.528 RESID 48 (T): C 176.666 176.666 175.960 0.706 RESID 48 (T): CA 61.021 61.021 60.624 0.397 RESID 48 (T): CB 71.136 71.136 70.786 0.350 RESID 48 (T): H 9.113 9.113 8.083 1.030 RESID 49 (V): N 121.595 121.595 122.369 -0.774 RESID 49 (V): HA 3.393 3.393 3.693 -0.300 RESID 49 (V): C 177.726 177.726 177.787 -0.061 RESID 49 (V): CA 68.209 68.209 66.454 1.755 RESID 49 (V): CB 31.361 31.361 31.806 -0.445 RESID 49 (V): H 9.074 9.074 8.902 0.172 RESID 50 (K): N 118.504 118.504 118.857 -0.353 RESID 50 (K): HA 3.959 3.959 4.049 -0.090 RESID 50 (K): C 180.060 180.060 179.146 0.914 RESID 50 (K): CA 59.920 59.920 60.022 -0.102 RESID 50 (K): CB 32.807 32.807 31.862 0.945 RESID 50 (K): H 8.131 8.131 8.635 -0.504 RESID 51 (E): N 119.547 119.547 119.392 0.155 RESID 51 (E): HA 4.038 4.038 4.119 -0.081 RESID 51 (E): C 178.583 178.583 178.671 -0.088 RESID 51 (E): CA 59.856 59.856 58.716 1.140 RESID 51 (E): CB 31.402 31.402 29.573 1.829 RESID 51 (E): H 7.882 7.882 7.809 0.073 RESID 52 (V): N 119.078 119.078 121.312 -2.234 RESID 52 (V): HA 3.254 3.254 3.683 -0.429 RESID 52 (V): C 177.546 177.546 178.602 -1.056 RESID 52 (V): CA 67.861 67.861 66.781 1.080 RESID 52 (V): CB 31.231 31.231 31.237 -0.006 RESID 52 (V): H 8.258 8.258 8.836 -0.578 RESID 53 (M): N 114.606 114.606 116.498 -1.892 RESID 53 (M): HA 4.231 4.231 4.251 -0.020 RESID 53 (M): C 178.640 178.640 178.477 0.163 RESID 53 (M): CA 57.902 57.902 57.122 0.780 RESID 53 (M): CB 32.640 32.640 30.654 1.986 RESID 53 (M): H 8.201 8.201 8.561 -0.360 RESID 54 (H): N 118.707 118.707 121.446 -2.739 RESID 54 (H): HA 4.146 4.146 4.105 0.041 RESID 54 (H): C 178.531 178.531 177.365 1.166 RESID 54 (H): CA 60.012 60.012 60.940 -0.928 RESID 54 (H): CB 30.160 30.160 29.674 0.486 RESID 54 (H): H 8.122 8.122 7.718 0.404 RESID 55 (Y): N 116.875 116.875 117.770 -0.895 RESID 55 (Y): HA 3.868 3.868 4.082 -0.214 RESID 55 (Y): CA 63.737 63.737 61.529 2.208 RESID 55 (Y): CB 39.034 39.034 37.702 1.332 RESID 55 (Y): H 8.480 8.480 8.356 0.124 RESID 56 (L): N 120.976 120.976 120.183 0.793 RESID 56 (L): HA 3.831 3.831 3.891 -0.060 RESID 56 (L): CA 58.363 58.363 57.926 0.437 RESID 56 (L): CB 42.392 42.392 41.588 0.804 RESID 56 (L): H 8.452 8.452 8.229 0.223 RESID 57 (G): N 105.050 105.050 106.547 -1.497 RESID 57 (G): CA 47.146 47.146 47.378 -0.232 RESID 57 (G): H 7.710 7.710 8.596 -0.886 RESID 58 (Q): N 119.017 119.017 121.713 -2.696 RESID 58 (Q): HA 3.827 3.827 3.954 -0.127 RESID 58 (Q): CA 58.678 58.678 58.339 0.339 RESID 58 (Q): CB 28.875 28.875 27.794 1.081 RESID 58 (Q): H 7.649 7.649 8.296 -0.647 RESID 59 (Y): N 120.995 120.995 122.048 -1.053 RESID 59 (Y): HA 3.804 3.804 4.186 -0.382 RESID 59 (Y): C 176.215 176.215 177.313 -1.098 RESID 59 (Y): CA 62.565 62.565 62.169 0.396 RESID 59 (Y): CB 38.603 38.603 38.726 -0.123 RESID 59 (Y): H 8.500 8.500 8.000 0.500 RESID 60 (I): N 116.781 116.781 120.234 -3.453 RESID 60 (I): HA 3.275 3.275 3.622 -0.347 RESID 60 (I): C 177.952 177.952 178.268 -0.316 RESID 60 (I): CA 65.670 65.670 65.948 -0.279 RESID 60 (I): CB 38.558 38.558 37.848 0.710 RESID 60 (I): H 7.612 7.612 8.447 -0.835 RESID 61 (M): N 115.626 115.626 118.232 -2.606 RESID 61 (M): HA 4.529 4.529 4.161 0.368 RESID 61 (M): C 180.579 180.579 178.334 2.245 RESID 61 (M): CA 57.662 57.662 58.511 -0.849 RESID 61 (M): CB 31.449 31.449 32.108 -0.659 RESID 61 (M): H 7.717 7.717 8.072 -0.355 RESID 62 (V): N 120.907 120.907 119.033 1.874 RESID 62 (V): HA 3.829 3.829 3.692 0.137 RESID 62 (V): C 178.786 178.786 177.963 0.823 RESID 62 (V): CA 66.001 66.001 65.385 0.616 RESID 62 (V): CB 31.983 31.983 31.783 0.200 RESID 62 (V): H 9.021 9.021 8.138 0.883 RESID 63 (K): N 116.704 116.704 118.537 -1.833 RESID 63 (K): HA 4.057 4.057 4.170 -0.113 RESID 63 (K): C 174.784 174.784 176.000 -1.216 RESID 63 (K): CA 56.083 56.083 55.730 0.353 RESID 63 (K): CB 31.332 31.332 32.397 -1.065 RESID 63 (K): H 7.824 7.824 8.008 -0.184 RESID 64 (Q): N 115.371 115.371 113.679 1.692 RESID 64 (Q): HA 3.621 3.621 4.173 -0.552 RESID 64 (Q): C 175.550 175.550 175.607 -0.057 RESID 64 (Q): CA 56.979 56.979 56.361 0.619 RESID 64 (Q): CB 26.248 26.248 25.859 0.389 RESID 64 (Q): H 7.653 7.653 8.142 -0.489 RESID 65 (L): N 115.332 115.332 120.524 -5.192 RESID 65 (L): HA 4.435 4.435 4.517 -0.082 RESID 65 (L): C 175.979 175.979 175.523 0.456 RESID 65 (L): CA 54.601 54.601 54.086 0.515 RESID 65 (L): CB 41.936 41.936 40.905 1.031 RESID 65 (L): H 8.059 8.059 8.211 -0.152 RESID 66 (Y): N 113.240 113.240 114.603 -1.363 RESID 66 (Y): HA 5.260 5.260 4.920 0.340 RESID 66 (Y): C 174.107 174.107 173.742 0.365 RESID 66 (Y): CA 54.674 54.674 54.982 -0.308 RESID 66 (Y): CB 39.759 39.759 40.826 -1.067 RESID 66 (Y): H 6.845 6.845 7.187 -0.342 RESID 67 (D): N 122.255 122.255 121.021 1.234 RESID 67 (D): HA 4.435 4.435 4.857 -0.422 RESID 67 (D): C 176.779 176.779 176.861 -0.082 RESID 67 (D): CA 53.786 53.786 52.966 0.820 RESID 67 (D): CB 43.359 43.359 43.877 -0.518 RESID 67 (D): H 8.341 8.341 8.308 0.033 RESID 68 (Q): N 123.090 123.090 123.573 -0.483 RESID 68 (Q): HA 3.881 3.881 4.170 -0.289 RESID 68 (Q): C 177.122 177.122 176.666 0.456 RESID 68 (Q): CA 58.889 58.889 58.056 0.833 RESID 68 (Q): CB 29.065 29.065 28.647 0.418 RESID 68 (Q): H 8.552 8.552 8.680 -0.128 RESID 69 (Q): N 115.295 115.295 118.871 -3.576 RESID 69 (Q): HA 4.339 4.339 4.429 -0.090 RESID 69 (Q): C 176.272 176.272 176.961 -0.689 RESID 69 (Q): CA 56.935 56.935 56.742 0.193 RESID 69 (Q): CB 29.916 29.916 30.376 -0.460 RESID 69 (Q): H 8.347 8.347 8.511 -0.164 RESID 70 (E): N 122.341 122.341 121.725 0.616 RESID 70 (E): HA 4.491 4.491 4.396 0.095 RESID 70 (E): C 175.832 175.832 176.378 -0.546 RESID 70 (E): CA 55.086 55.086 54.908 0.178 RESID 70 (E): CB 29.538 29.538 27.692 1.846 RESID 70 (E): H 8.237 8.237 8.703 -0.466 RESID 71 (Q): N 119.185 119.185 118.690 0.495 RESID 71 (Q): HA 4.501 4.501 4.314 0.187 RESID 71 (Q): C 173.848 173.848 176.199 -2.351 RESID 71 (Q): CA 59.800 59.800 57.984 1.816 RESID 71 (Q): CB 28.182 28.182 28.889 -0.707 RESID 71 (Q): H 8.206 8.206 7.635 0.571 RESID 72 (H): N 109.549 109.549 111.946 -2.397 RESID 72 (H): HA 4.180 4.180 4.535 -0.355 RESID 72 (H): C 175.790 175.790 174.465 1.325 RESID 72 (H): CA 56.281 56.281 55.324 0.957 RESID 72 (H): CB 31.075 31.075 29.745 1.330 RESID 72 (H): H 7.383 7.383 7.981 -0.598 RESID 73 (M): N 119.174 119.174 120.573 -1.399 RESID 73 (M): HA 4.570 4.570 4.658 -0.088 RESID 73 (M): C 174.242 174.242 173.889 0.353 RESID 73 (M): CA 53.027 53.027 53.982 -0.955 RESID 73 (M): CB 31.709 31.709 34.838 -3.129 RESID 73 (M): H 7.655 7.655 7.473 0.182 RESID 74 (V): N 122.522 122.522 124.578 -2.056 RESID 74 (V): HA 3.923 3.923 4.258 -0.335 RESID 74 (V): C 174.851 174.851 174.293 0.558 RESID 74 (V): CA 61.394 61.394 60.984 0.410 RESID 74 (V): CB 32.787 32.787 32.939 -0.152 RESID 74 (V): H 8.443 8.443 8.650 -0.207 RESID 75 (Y): N 125.773 125.773 124.450 1.323 RESID 75 (Y): HA 4.752 4.752 5.092 -0.340 RESID 75 (Y): C 174.923 174.923 176.607 -1.684 RESID 75 (Y): CA 57.812 57.812 56.559 1.253 RESID 75 (Y): CB 38.633 38.633 38.423 0.210 RESID 75 (Y): H 8.256 8.256 9.010 -0.754 RESID 76 (C): N 116.702 116.702 122.413 -5.711 RESID 76 (C): HA 4.747 4.747 4.727 0.020 RESID 76 (C): C 174.231 174.231 176.652 -2.421 RESID 76 (C): CA 56.103 56.103 59.273 -3.170 RESID 76 (C): CB 29.589 29.589 25.681 3.908 RESID 76 (C): H 8.266 8.266 8.589 -0.323 RESID 77 (G): N 111.675 111.675 110.359 1.316 RESID 77 (G): C 174.662 174.662 174.747 -0.085 RESID 77 (G): CA 47.149 47.149 46.992 0.157 RESID 77 (G): H 8.483 8.483 7.733 0.750 RESID 78 (G): N 113.022 113.022 107.690 5.332 RESID 78 (G): C 172.811 172.811 173.611 -0.800 RESID 78 (G): CA 45.752 45.752 44.169 1.583 RESID 78 (G): H 8.892 8.892 8.051 0.841 RESID 79 (D): N 119.457 119.457 121.513 -2.056 RESID 79 (D): HA 4.892 4.892 5.025 -0.133 RESID 79 (D): C 176.302 176.302 176.963 -0.661 RESID 79 (D): CA 53.047 53.047 53.670 -0.623 RESID 79 (D): CB 47.271 47.271 43.348 3.923 RESID 79 (D): H 7.795 7.795 7.962 -0.167 RESID 80 (L): N 128.421 128.421 123.233 5.188 RESID 80 (L): HA 4.064 4.064 4.071 -0.007 RESID 80 (L): C 179.059 179.059 178.908 0.151 RESID 80 (L): CA 58.523 58.523 58.064 0.459 RESID 80 (L): CB 42.647 42.647 42.106 0.541 RESID 80 (L): H 8.549 8.549 8.918 -0.369 RESID 81 (L): N 118.678 118.678 119.869 -1.191 RESID 81 (L): HA 3.867 3.867 4.094 -0.227 RESID 81 (L): C 178.542 178.542 178.829 -0.287 RESID 81 (L): CA 58.526 58.526 57.943 0.583 RESID 81 (L): CB 42.649 42.649 41.205 1.444 RESID 81 (L): H 9.974 9.974 8.320 1.654 RESID 82 (G): N 105.642 105.642 106.366 -0.724 RESID 82 (G): C 176.907 176.907 176.443 0.464 RESID 82 (G): CA 47.993 47.993 47.155 0.838 RESID 82 (G): H 7.543 7.543 8.011 -0.468 RESID 83 (E): N 121.762 121.762 122.773 -1.011 RESID 83 (E): HA 3.982 3.982 4.072 -0.090 RESID 83 (E): C 179.215 179.215 179.324 -0.109 RESID 83 (E): CA 59.161 59.161 59.348 -0.187 RESID 83 (E): CB 29.471 29.471 29.505 -0.034 RESID 83 (E): H 7.537 7.537 8.203 -0.666 RESID 84 (L): N 118.478 118.478 118.050 0.428 RESID 84 (L): HA 4.024 4.024 4.144 -0.120 RESID 84 (L): C 178.842 178.842 178.648 0.194 RESID 84 (L): CA 57.475 57.475 56.809 0.666 RESID 84 (L): CB 42.392 42.392 41.952 0.440 RESID 84 (L): H 7.717 7.717 8.300 -0.583 RESID 85 (L): N 115.268 115.268 113.934 1.334 RESID 85 (L): HA 3.777 3.777 4.240 -0.463 RESID 85 (L): C 177.773 177.773 177.805 -0.032 RESID 85 (L): CA 56.375 56.375 56.277 0.098 RESID 85 (L): CB 43.893 43.893 42.799 1.094 RESID 85 (L): H 8.091 8.091 7.959 0.132 RESID 86 (G): N 107.339 107.339 106.432 0.907 RESID 86 (G): C 174.143 174.143 174.305 -0.162 RESID 86 (G): CA 46.315 46.315 44.930 1.385 RESID 86 (G): H 7.993 7.993 8.055 -0.062 RESID 87 (R): N 113.292 113.292 119.877 -6.585 RESID 87 (R): HA 4.654 4.654 4.620 0.034 RESID 87 (R): C 174.720 174.720 175.386 -0.666 RESID 87 (R): CA 54.160 54.160 55.168 -1.008 RESID 87 (R): CB 34.456 34.456 32.555 1.901 RESID 87 (R): H 7.407 7.407 7.533 -0.126 RESID 88 (Q): N 116.042 116.042 123.252 -7.210 RESID 88 (Q): HA 4.046 4.046 4.371 -0.325 RESID 88 (Q): C 175.946 175.946 174.563 1.383 RESID 88 (Q): CA 57.175 57.175 57.248 -0.073 RESID 88 (Q): CB 29.790 29.790 29.449 0.341 RESID 88 (Q): H 8.660 8.660 8.720 -0.060 RESID 89 (S): N 110.533 110.533 110.429 0.104 RESID 89 (S): HA 5.431 5.431 4.832 0.599 RESID 89 (S): C 173.062 173.062 173.175 -0.113 RESID 89 (S): CA 57.019 57.019 56.681 0.339 RESID 89 (S): CB 66.577 66.577 65.883 0.694 RESID 89 (S): H 7.620 7.620 7.433 0.187 RESID 90 (F): N 115.219 115.219 118.013 -2.794 RESID 90 (F): HA 4.695 4.695 4.876 -0.181 RESID 90 (F): C 175.233 175.233 172.788 2.445 RESID 90 (F): CA 57.095 57.095 57.319 -0.223 RESID 90 (F): CB 40.346 40.346 40.165 0.181 RESID 90 (F): H 8.557 8.557 7.794 0.763 RESID 91 (S): N 113.681 113.681 113.737 -0.056 RESID 91 (S): HA 5.391 5.391 5.063 0.328 RESID 91 (S): CA 54.564 54.564 56.017 -1.453 RESID 91 (S): CB 65.366 65.366 67.184 -1.818 RESID 91 (S): H 9.006 9.006 8.166 0.840 RESID 92 (V): N 121.388 121.388 119.746 1.642 RESID 92 (V): HA 3.943 3.943 3.957 -0.014 RESID 92 (V): CA 64.195 64.195 64.371 -0.176 RESID 92 (V): CB 31.231 31.231 32.239 -1.008 RESID 92 (V): H 8.983 8.983 8.707 0.276 RESID 93 (K): N 116.161 116.161 119.287 -3.126 RESID 93 (K): HA 3.983 3.983 4.209 -0.226 RESID 93 (K): C 177.088 177.088 176.405 0.683 RESID 93 (K): CA 57.181 57.181 57.243 -0.062 RESID 93 (K): CB 32.124 32.124 33.422 -1.298 RESID 93 (K): H 8.078 8.078 7.629 0.449 RESID 94 (D): N 115.406 115.406 118.623 -3.217 RESID 94 (D): HA 4.949 4.949 5.040 -0.091 RESID 94 (D): CA 51.557 51.557 50.971 0.586 RESID 94 (D): CB 41.445 41.445 41.672 -0.227 RESID 94 (D): H 7.385 7.385 8.015 -0.630 RESID 95 (P): HA 4.437 4.437 4.709 -0.272 RESID 95 (P): CA 63.889 63.889 63.060 0.829 RESID 95 (P): CB 32.760 32.760 31.555 1.205 RESID 96 (S): N 118.819 118.819 117.776 1.043 RESID 96 (S): HA 4.220 4.220 4.040 0.180 RESID 96 (S): CA 64.406 64.406 64.491 -0.085 RESID 96 (S): CB 61.862 61.862 60.939 0.923 RESID 96 (S): H 8.104 8.104 7.993 0.111 RESID 97 (P): HA 4.349 4.349 4.304 0.045 RESID 97 (P): CA 65.911 65.911 65.346 0.565 RESID 97 (P): CB 31.495 31.495 31.322 0.173 RESID 98 (L): N 118.063 118.063 120.836 -2.773 RESID 98 (L): HA 3.603 3.603 3.807 -0.204 RESID 98 (L): CA 57.101 57.101 57.521 -0.420 RESID 98 (L): CB 41.396 41.396 40.870 0.526 RESID 98 (L): H 7.087 7.087 7.346 -0.259 RESID 99 (Y): N 118.063 118.063 118.441 -0.378 RESID 99 (Y): HA 4.144 4.144 4.096 0.048 RESID 99 (Y): C 178.914 178.914 178.374 0.540 RESID 99 (Y): CA 61.268 61.268 59.412 1.856 RESID 99 (Y): CB 36.968 36.968 37.141 -0.173 RESID 99 (Y): H 7.594 7.594 8.999 -1.405 RESID 100 (D): N 119.682 119.682 119.754 -0.072 RESID 100 (D): HA 4.326 4.326 4.312 0.014 RESID 100 (D): C 177.737 177.737 178.303 -0.566 RESID 100 (D): CA 57.875 57.875 57.334 0.541 RESID 100 (D): CB 41.088 41.088 40.888 0.200 RESID 100 (D): H 8.315 8.315 8.060 0.255 RESID 101 (M): N 118.784 118.784 118.713 0.071 RESID 101 (M): HA 3.969 3.969 4.094 -0.125 RESID 101 (M): C 180.080 180.080 177.963 2.117 RESID 101 (M): CA 59.420 59.420 58.672 0.748 RESID 101 (M): CB 31.642 31.642 32.259 -0.617 RESID 101 (M): H 7.245 7.245 7.799 -0.554 RESID 102 (L): N 121.572 121.572 120.155 1.417 RESID 102 (L): HA 3.701 3.701 3.880 -0.179 RESID 102 (L): C 178.566 178.566 179.662 -1.096 RESID 102 (L): CA 58.743 58.743 57.623 1.121 RESID 102 (L): CB 41.446 41.446 41.306 0.140 RESID 102 (L): H 8.471 8.471 8.213 0.258 RESID 103 (R): N 117.180 117.180 115.542 1.638 RESID 103 (R): HA 3.970 3.970 4.078 -0.108 RESID 103 (R): C 178.818 178.818 177.331 1.487 RESID 103 (R): CA 59.503 59.503 58.521 0.982 RESID 103 (R): CB 30.216 30.216 30.160 0.056 RESID 103 (R): H 7.933 7.933 7.952 -0.019 RESID 104 (K): N 114.206 114.206 116.559 -2.353 RESID 104 (K): HA 4.216 4.216 4.392 -0.176 RESID 104 (K): C 177.556 177.556 176.833 0.723 RESID 104 (K): CA 57.753 57.753 57.471 0.282 RESID 104 (K): CB 34.100 34.100 32.874 1.226 RESID 104 (K): H 7.171 7.171 7.448 -0.277 RESID 105 (N): N 114.097 114.097 117.748 -3.651 RESID 105 (N): HA 4.731 4.731 4.883 -0.152 RESID 105 (N): C 172.822 172.822 175.404 -2.582 RESID 105 (N): CA 54.843 54.843 54.630 0.213 RESID 105 (N): CB 42.341 42.341 40.395 1.946 RESID 105 (N): H 7.661 7.661 7.794 -0.133 RESID 106 (L): N 118.656 118.656 116.585 2.071 RESID 106 (L): HA 4.671 4.671 4.822 -0.151 RESID 106 (L): C 175.658 175.658 178.521 -2.863 RESID 106 (L): CA 54.158 54.158 53.983 0.175 RESID 106 (L): CB 43.610 43.610 42.449 1.161 RESID 106 (L): H 7.440 7.440 7.826 -0.386 RESID 107 (V): N 122.765 122.765 117.701 5.064 RESID 107 (V): HA 4.214 4.214 4.205 0.009 RESID 107 (V): C 176.054 176.054 175.519 0.535 RESID 107 (V): CA 62.143 62.143 62.165 -0.022 RESID 107 (V): CB 33.556 33.556 29.815 3.741 RESID 107 (V): H 8.158 8.158 8.082 0.076 RESID 108 (T): N 120.921 120.921 113.676 7.245 RESID 108 (T): HA 4.332 4.332 3.922 0.410 RESID 108 (T): C 174.216 174.216 173.728 0.488 RESID 108 (T): CA 62.726 62.726 63.267 -0.541 RESID 108 (T): CB 69.777 69.777 67.893 1.884 RESID 108 (T): H 8.524 8.524 8.063 0.461 RESID 109 (L): N 125.518 125.518 121.139 4.379 RESID 109 (L): HA 4.355 4.355 4.271 0.084 RESID 109 (L): C 176.523 176.523 175.912 0.611 RESID 109 (L): CA 55.047 55.047 54.695 0.352 RESID 109 (L): CB 42.590 42.590 42.462 0.128 RESID 109 (L): H 8.312 8.312 7.852 0.460 RESID 110 (A): N 125.099 125.099 126.176 -1.077 RESID 110 (A): HA 4.366 4.366 4.585 -0.219 RESID 110 (A): C 176.847 176.847 175.821 1.026 RESID 110 (A): CA 52.628 52.628 51.731 0.897 RESID 110 (A): CB 19.706 19.706 21.130 -1.424 RESID 110 (A): H 8.257 8.257 8.100 0.157 N HA C CA CB H RESID 25 (N): -2.155 -0.044 0.323 0.576 0.124 -0.350 RESID 26 (Q): 0.479 0.039 1.550 0.292 1.881 0.171 RESID 27 (V): -7.282 0.546 -0.054 -2.297 1.293 1.040 RESID 28 (R): -1.764 0.623 ----- -0.584 1.201 0.514 RESID 29 (P): ----- 0.266 ----- 0.632 -1.087 ----- RESID 30 (K): 1.795 -0.298 0.444 2.444 -0.786 0.591 RESID 31 (L): -3.790 -0.065 ----- 1.143 -0.504 -0.155 RESID 32 (P): ----- -0.091 ----- 1.469 0.696 ----- RESID 33 (L): -4.865 -0.442 0.144 1.000 -1.460 -0.914 RESID 34 (L): -0.723 -0.401 -0.773 -0.302 0.013 -0.395 RESID 35 (K): -2.156 -0.137 1.089 1.625 0.869 -0.190 RESID 36 (I): -0.319 -0.213 -1.469 1.480 1.224 -0.751 RESID 37 (L): -4.053 0.096 1.179 0.032 -1.412 -0.181 RESID 38 (H): -0.194 0.506 2.025 -1.601 0.894 0.377 RESID 39 (A): 2.517 0.116 0.035 0.919 -0.434 -0.131 RESID 40 (A): -1.308 0.078 -1.787 -1.369 1.641 -0.528 RESID 41 (G): -0.339 ----- 0.053 0.340 ----- -0.054 RESID 42 (A): 0.697 -0.754 0.804 0.985 -1.199 -0.031 RESID 43 (Q): -0.021 0.636 0.697 -0.801 1.030 0.163 RESID 44 (G): -4.373 ----- -0.356 -0.062 ----- 0.524 RESID 45 (E): -7.823 0.660 -0.658 0.915 4.456 -0.504 RESID 46 (M): -3.942 0.742 1.001 -0.708 0.939 0.047 RESID 47 (F): -2.110 0.205 0.911 2.756 5.723 0.698 RESID 48 (T): -2.192 0.528 0.706 0.397 0.350 1.030 RESID 49 (V): -0.774 -0.300 -0.061 1.755 -0.445 0.172 RESID 50 (K): -0.353 -0.090 0.914 -0.102 0.945 -0.504 RESID 51 (E): 0.155 -0.081 -0.088 1.140 1.829 0.073 RESID 52 (V): -2.234 -0.429 -1.056 1.080 -0.006 -0.578 RESID 53 (M): -1.892 -0.020 0.163 0.780 1.986 -0.360 RESID 54 (H): -2.739 0.041 1.166 -0.928 0.486 0.404 RESID 55 (Y): -0.895 -0.214 ----- 2.208 1.332 0.124 RESID 56 (L): 0.793 -0.060 ----- 0.437 0.804 0.223 RESID 57 (G): -1.497 ----- ----- -0.232 ----- -0.886 RESID 58 (Q): -2.696 -0.127 ----- 0.339 1.081 -0.647 RESID 59 (Y): -1.053 -0.382 -1.098 0.396 -0.123 0.500 RESID 60 (I): -3.453 -0.347 -0.316 -0.279 0.710 -0.835 RESID 61 (M): -2.606 0.368 2.245 -0.849 -0.659 -0.355 RESID 62 (V): 1.874 0.137 0.823 0.616 0.200 0.883 RESID 63 (K): -1.833 -0.113 -1.216 0.353 -1.065 -0.184 RESID 64 (Q): 1.692 -0.552 -0.057 0.619 0.389 -0.489 RESID 65 (L): -5.192 -0.082 0.456 0.515 1.031 -0.152 RESID 66 (Y): -1.363 0.340 0.365 -0.308 -1.067 -0.342 RESID 67 (D): 1.234 -0.422 -0.082 0.820 -0.518 0.033 RESID 68 (Q): -0.483 -0.289 0.456 0.833 0.418 -0.128 RESID 69 (Q): -3.576 -0.090 -0.689 0.193 -0.460 -0.164 RESID 70 (E): 0.616 0.095 -0.546 0.178 1.846 -0.466 RESID 71 (Q): 0.495 0.187 -2.351 1.816 -0.707 0.571 RESID 72 (H): -2.397 -0.355 1.325 0.957 1.330 -0.598 RESID 73 (M): -1.399 -0.088 0.353 -0.955 -3.129 0.182 RESID 74 (V): -2.056 -0.335 0.558 0.410 -0.152 -0.207 RESID 75 (Y): 1.323 -0.340 -1.684 1.253 0.210 -0.754 RESID 76 (C): -5.711 0.020 -2.421 -3.170 3.908 -0.323 RESID 77 (G): 1.316 ----- -0.085 0.157 ----- 0.750 RESID 78 (G): 5.332 ----- -0.800 1.583 ----- 0.841 RESID 79 (D): -2.056 -0.133 -0.661 -0.623 3.923 -0.167 RESID 80 (L): 5.188 -0.007 0.151 0.459 0.541 -0.369 RESID 81 (L): -1.191 -0.227 -0.287 0.583 1.444 1.654 RESID 82 (G): -0.724 ----- 0.464 0.838 ----- -0.468 RESID 83 (E): -1.011 -0.090 -0.109 -0.187 -0.034 -0.666 RESID 84 (L): 0.428 -0.120 0.194 0.666 0.440 -0.583 RESID 85 (L): 1.334 -0.463 -0.032 0.098 1.094 0.132 RESID 86 (G): 0.907 ----- -0.162 1.385 ----- -0.062 RESID 87 (R): -6.585 0.034 -0.666 -1.008 1.901 -0.126 RESID 88 (Q): -7.210 -0.325 1.383 -0.073 0.341 -0.060 RESID 89 (S): 0.104 0.599 -0.113 0.339 0.694 0.187 RESID 90 (F): -2.794 -0.181 2.445 -0.223 0.181 0.763 RESID 91 (S): -0.056 0.328 ----- -1.453 -1.818 0.840 RESID 92 (V): 1.642 -0.014 ----- -0.176 -1.008 0.276 RESID 93 (K): -3.126 -0.226 0.683 -0.062 -1.298 0.449 RESID 94 (D): -3.217 -0.091 ----- 0.586 -0.227 -0.630 RESID 95 (P): ----- -0.272 ----- 0.829 1.205 ----- RESID 96 (S): 1.043 0.180 ----- -0.085 0.923 0.111 RESID 97 (P): ----- 0.045 ----- 0.565 0.173 ----- RESID 98 (L): -2.773 -0.204 ----- -0.420 0.526 -0.259 RESID 99 (Y): -0.378 0.048 0.540 1.856 -0.173 -1.405 RESID 100 (D): -0.072 0.014 -0.566 0.541 0.200 0.255 RESID 101 (M): 0.071 -0.125 2.117 0.748 -0.617 -0.554 RESID 102 (L): 1.417 -0.179 -1.096 1.121 0.140 0.258 RESID 103 (R): 1.638 -0.108 1.487 0.982 0.056 -0.019 RESID 104 (K): -2.353 -0.176 0.723 0.282 1.226 -0.277 RESID 105 (N): -3.651 -0.152 -2.582 0.213 1.946 -0.133 RESID 106 (L): 2.071 -0.151 -2.863 0.175 1.161 -0.386 RESID 107 (V): 5.064 0.009 0.535 -0.022 3.741 0.076 RESID 108 (T): 7.245 0.410 0.488 -0.541 1.884 0.461 RESID 109 (L): 4.379 0.084 0.611 0.352 0.128 0.460 RESID 110 (A): -1.077 -0.219 1.026 0.897 -1.424 0.157 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 83 Average Difference: 0.973 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 94 Average Difference: 0.035 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 72 Average Difference: -0.071 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 87 Average Difference: -0.328 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 80 Average Difference: -0.546 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 83 Average Difference: 0.033 +/- 0.526 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.669 120.669 122.118 -1.449 RESID 24 (I): HA 4.147 4.147 3.959 0.188 RESID 24 (I): C 175.650 175.650 176.609 -0.959 RESID 24 (I): CA 61.342 61.342 62.470 -1.128 RESID 24 (I): CB 38.977 38.977 38.053 0.924 RESID 24 (I): H 8.122 8.122 8.503 -0.381 RESID 25 (N): N 121.886 121.886 124.012 -2.126 RESID 25 (N): HA 4.702 4.702 4.772 -0.070 RESID 25 (N): C 174.775 174.775 174.329 0.446 RESID 25 (N): CA 53.730 53.730 53.101 0.629 RESID 25 (N): CB 39.301 39.301 39.334 -0.033 RESID 25 (N): H 8.436 8.436 8.806 -0.370 RESID 26 (Q): N 118.706 118.706 118.444 0.262 RESID 26 (Q): HA 4.582 4.582 4.537 0.045 RESID 26 (Q): C 175.291 175.291 173.798 1.493 RESID 26 (Q): CA 55.640 55.640 55.311 0.329 RESID 26 (Q): CB 32.218 32.218 30.831 1.387 RESID 26 (Q): H 8.208 8.208 8.020 0.188 RESID 27 (V): N 113.658 113.658 119.906 -6.248 RESID 27 (V): HA 4.876 4.876 4.257 0.619 RESID 27 (V): C 173.900 173.900 174.060 -0.160 RESID 27 (V): CA 59.116 59.116 61.294 -2.178 RESID 27 (V): CB 36.014 36.014 35.295 0.719 RESID 27 (V): H 9.401 9.401 8.346 1.055 RESID 28 (R): N 121.535 121.535 121.958 -0.423 RESID 28 (R): HA 5.457 5.457 4.833 0.624 RESID 28 (R): CA 52.571 52.571 52.904 -0.333 RESID 28 (R): CB 33.652 33.652 31.706 1.946 RESID 28 (R): H 8.904 8.904 8.376 0.528 RESID 29 (P): HA 5.009 5.009 4.741 0.268 RESID 29 (P): CA 61.940 61.940 61.518 0.422 RESID 29 (P): CB 32.254 32.254 33.109 -0.855 RESID 30 (K): N 121.258 121.258 119.356 1.902 RESID 30 (K): HA 4.201 4.201 4.392 -0.191 RESID 30 (K): C 177.557 177.557 178.028 -0.471 RESID 30 (K): CA 57.385 57.385 55.439 1.946 RESID 30 (K): CB 33.850 33.850 33.402 0.448 RESID 30 (K): H 8.477 8.477 8.263 0.214 RESID 31 (L): N 121.577 121.577 127.191 -5.614 RESID 31 (L): HA 4.062 4.062 4.227 -0.165 RESID 31 (L): CA 60.196 60.196 58.881 1.315 RESID 31 (L): CB 39.775 39.775 40.270 -0.495 RESID 31 (L): H 8.599 8.599 8.906 -0.307 RESID 32 (P): HA 4.137 4.137 4.259 -0.122 RESID 32 (P): CA 66.485 66.485 65.552 0.933 RESID 32 (P): CB 31.586 31.586 31.200 0.386 RESID 33 (L): N 113.299 113.299 118.523 -5.224 RESID 33 (L): HA 3.975 3.975 4.239 -0.264 RESID 33 (L): C 177.726 177.726 178.443 -0.717 RESID 33 (L): CA 56.140 56.140 56.665 -0.525 RESID 33 (L): CB 41.830 41.830 41.620 0.210 RESID 33 (L): H 6.610 6.610 7.579 -0.969 RESID 34 (L): N 121.730 121.730 122.100 -0.370 RESID 34 (L): HA 3.396 3.396 3.855 -0.459 RESID 34 (L): C 177.467 177.467 178.227 -0.760 RESID 34 (L): CA 58.261 58.261 58.812 -0.551 RESID 34 (L): CB 41.836 41.836 41.748 0.087 RESID 34 (L): H 8.411 8.411 8.929 -0.518 RESID 35 (K): N 114.927 114.927 117.153 -2.226 RESID 35 (K): HA 3.804 3.804 3.949 -0.145 RESID 35 (K): C 180.207 180.207 179.122 1.085 RESID 35 (K): CA 60.140 60.140 58.370 1.770 RESID 35 (K): CB 32.569 32.569 31.441 1.128 RESID 35 (K): H 7.964 7.964 7.676 0.288 RESID 36 (I): N 119.935 119.935 120.250 -0.315 RESID 36 (I): HA 3.303 3.303 3.648 -0.345 RESID 36 (I): C 176.418 176.418 177.995 -1.577 RESID 36 (I): CA 64.484 64.484 62.639 1.845 RESID 36 (I): CB 37.629 37.629 36.374 1.254 RESID 36 (I): H 6.739 6.739 7.181 -0.442 RESID 37 (L): N 116.682 116.682 120.793 -4.111 RESID 37 (L): HA 3.528 3.528 3.411 0.117 RESID 37 (L): C 180.263 180.263 179.030 1.233 RESID 37 (L): CA 58.225 58.225 58.339 -0.114 RESID 37 (L): CB 39.142 39.142 40.738 -1.596 RESID 37 (L): H 7.633 7.633 8.199 -0.566 RESID 38 (H): N 117.463 117.463 117.523 -0.060 RESID 38 (H): HA 4.682 4.682 4.236 0.446 RESID 38 (H): C 179.936 179.936 177.907 2.029 RESID 38 (H): CA 57.291 57.291 58.939 -1.648 RESID 38 (H): CB 30.732 30.732 29.904 0.828 RESID 38 (H): H 8.932 8.932 8.623 0.309 RESID 39 (A): N 124.102 124.102 121.852 2.250 RESID 39 (A): HA 4.251 4.251 4.126 0.125 RESID 39 (A): C 178.764 178.764 178.692 0.072 RESID 39 (A): CA 55.123 55.123 54.216 0.907 RESID 39 (A): CB 18.111 18.111 18.504 -0.393 RESID 39 (A): H 7.951 7.951 8.163 -0.212 RESID 40 (A): N 118.164 118.164 118.684 -0.520 RESID 40 (A): HA 4.421 4.421 4.330 0.091 RESID 40 (A): C 176.261 176.261 178.060 -1.799 RESID 40 (A): CA 52.136 52.136 53.473 -1.337 RESID 40 (A): CB 21.112 21.112 19.606 1.506 RESID 40 (A): H 7.647 7.647 8.074 -0.427 RESID 41 (G): N 103.894 103.894 104.439 -0.545 RESID 41 (G): C 174.412 174.412 174.405 0.007 RESID 41 (G): CA 44.854 44.854 44.495 0.359 RESID 41 (G): H 7.677 7.677 7.713 -0.036 RESID 42 (A): N 123.549 123.549 123.094 0.455 RESID 42 (A): HA 3.630 3.630 4.308 -0.678 RESID 42 (A): C 175.956 175.956 175.273 0.683 RESID 42 (A): CA 52.680 52.680 51.682 0.998 RESID 42 (A): CB 19.233 19.233 20.192 -0.959 RESID 42 (A): H 7.559 7.559 7.554 0.005 RESID 43 (Q): N 117.516 117.516 117.937 -0.421 RESID 43 (Q): HA 4.378 4.378 3.536 0.842 RESID 43 (Q): C 175.528 175.528 174.917 0.611 RESID 43 (Q): CA 54.619 54.619 55.581 -0.962 RESID 43 (Q): CB 32.196 32.196 31.083 1.113 RESID 43 (Q): H 8.531 8.531 8.290 0.241 RESID 44 (G): N 108.084 108.084 112.688 -4.604 RESID 44 (G): C 174.073 174.073 174.451 -0.378 RESID 44 (G): CA 44.623 44.623 44.682 -0.059 RESID 44 (G): H 8.535 8.535 8.089 0.446 RESID 45 (E): N 114.485 114.485 122.600 -8.115 RESID 45 (E): HA 4.610 4.610 3.757 0.853 RESID 45 (E): C 174.007 174.007 174.651 -0.644 RESID 45 (E): CA 56.850 56.850 55.820 1.030 RESID 45 (E): CB 33.035 33.035 28.316 4.719 RESID 45 (E): H 8.293 8.293 8.836 -0.543 RESID 46 (M): N 115.370 115.370 120.113 -4.743 RESID 46 (M): HA 5.047 5.047 4.452 0.595 RESID 46 (M): C 174.637 174.637 173.399 1.238 RESID 46 (M): CA 54.239 54.239 55.237 -0.999 RESID 46 (M): CB 35.727 35.727 33.758 1.969 RESID 46 (M): H 6.871 6.871 6.930 -0.059 RESID 47 (F): N 118.922 118.922 121.089 -2.167 RESID 47 (F): HA 5.104 5.104 4.952 0.152 RESID 47 (F): C 175.742 175.742 174.357 1.385 RESID 47 (F): CA 57.365 57.365 54.596 2.769 RESID 47 (F): CB 46.882 46.882 40.740 6.142 RESID 47 (F): H 8.611 8.611 7.470 1.141 RESID 48 (T): N 110.603 110.603 111.777 -1.174 RESID 48 (T): HA 4.982 4.982 4.490 0.492 RESID 48 (T): C 176.666 176.666 176.486 0.180 RESID 48 (T): CA 61.021 61.021 60.288 0.733 RESID 48 (T): CB 71.136 71.136 70.249 0.887 RESID 48 (T): H 9.113 9.113 8.090 1.023 RESID 49 (V): N 121.595 121.595 118.851 2.744 RESID 49 (V): HA 3.393 3.393 3.692 -0.299 RESID 49 (V): C 177.726 177.726 177.626 0.100 RESID 49 (V): CA 68.209 68.209 66.440 1.769 RESID 49 (V): CB 31.361 31.361 30.851 0.510 RESID 49 (V): H 9.074 9.074 8.845 0.229 RESID 50 (K): N 118.504 118.504 120.095 -1.591 RESID 50 (K): HA 3.959 3.959 4.009 -0.050 RESID 50 (K): C 180.060 180.060 178.891 1.169 RESID 50 (K): CA 59.920 59.920 59.954 -0.034 RESID 50 (K): CB 32.807 32.807 31.777 1.030 RESID 50 (K): H 8.131 8.131 8.270 -0.139 RESID 51 (E): N 119.547 119.547 119.307 0.240 RESID 51 (E): HA 4.038 4.038 4.190 -0.152 RESID 51 (E): C 178.583 178.583 178.849 -0.266 RESID 51 (E): CA 59.856 59.856 58.413 1.444 RESID 51 (E): CB 31.402 31.402 29.699 1.703 RESID 51 (E): H 7.882 7.882 7.789 0.093 RESID 52 (V): N 119.078 119.078 121.512 -2.434 RESID 52 (V): HA 3.254 3.254 3.629 -0.375 RESID 52 (V): C 177.546 177.546 178.447 -0.901 RESID 52 (V): CA 67.861 67.861 66.886 0.975 RESID 52 (V): CB 31.231 31.231 31.737 -0.506 RESID 52 (V): H 8.258 8.258 8.778 -0.520 RESID 53 (M): N 114.606 114.606 116.734 -2.128 RESID 53 (M): HA 4.231 4.231 4.152 0.079 RESID 53 (M): C 178.640 178.640 178.450 0.190 RESID 53 (M): CA 57.902 57.902 56.808 1.094 RESID 53 (M): CB 32.640 32.640 30.672 1.968 RESID 53 (M): H 8.201 8.201 8.473 -0.272 RESID 54 (H): N 118.707 118.707 120.909 -2.202 RESID 54 (H): HA 4.146 4.146 4.096 0.050 RESID 54 (H): C 178.531 178.531 177.417 1.114 RESID 54 (H): CA 60.012 60.012 60.790 -0.778 RESID 54 (H): CB 30.160 30.160 29.689 0.471 RESID 54 (H): H 8.122 8.122 7.661 0.461 RESID 55 (Y): N 116.875 116.875 117.776 -0.901 RESID 55 (Y): HA 3.868 3.868 4.073 -0.205 RESID 55 (Y): CA 63.737 63.737 61.709 2.029 RESID 55 (Y): CB 39.034 39.034 37.753 1.281 RESID 55 (Y): H 8.480 8.480 8.481 -0.001 RESID 56 (L): N 120.976 120.976 120.358 0.618 RESID 56 (L): HA 3.831 3.831 3.969 -0.138 RESID 56 (L): CA 58.363 58.363 58.258 0.104 RESID 56 (L): CB 42.392 42.392 41.514 0.878 RESID 56 (L): H 8.452 8.452 8.519 -0.067 RESID 57 (G): N 105.050 105.050 106.445 -1.395 RESID 57 (G): CA 47.146 47.146 47.466 -0.320 RESID 57 (G): H 7.710 7.710 8.653 -0.943 RESID 58 (Q): N 119.017 119.017 121.927 -2.910 RESID 58 (Q): HA 3.827 3.827 3.953 -0.126 RESID 58 (Q): CA 58.678 58.678 58.262 0.416 RESID 58 (Q): CB 28.875 28.875 27.590 1.285 RESID 58 (Q): H 7.649 7.649 8.234 -0.585 RESID 59 (Y): N 120.995 120.995 121.794 -0.799 RESID 59 (Y): HA 3.804 3.804 4.161 -0.357 RESID 59 (Y): C 176.215 176.215 177.308 -1.093 RESID 59 (Y): CA 62.565 62.565 62.068 0.497 RESID 59 (Y): CB 38.603 38.603 38.684 -0.080 RESID 59 (Y): H 8.500 8.500 8.099 0.401 RESID 60 (I): N 116.781 116.781 120.160 -3.379 RESID 60 (I): HA 3.275 3.275 3.614 -0.339 RESID 60 (I): C 177.952 177.952 178.179 -0.227 RESID 60 (I): CA 65.670 65.670 65.948 -0.278 RESID 60 (I): CB 38.558 38.558 37.942 0.616 RESID 60 (I): H 7.612 7.612 8.657 -1.045 RESID 61 (M): N 115.626 115.626 117.967 -2.341 RESID 61 (M): HA 4.529 4.529 4.175 0.354 RESID 61 (M): C 180.579 180.579 178.802 1.777 RESID 61 (M): CA 57.662 57.662 57.570 0.092 RESID 61 (M): CB 31.449 31.449 31.339 0.110 RESID 61 (M): H 7.717 7.717 8.050 -0.333 RESID 62 (V): N 120.907 120.907 118.702 2.205 RESID 62 (V): HA 3.829 3.829 3.799 0.030 RESID 62 (V): C 178.786 178.786 178.030 0.756 RESID 62 (V): CA 66.001 66.001 65.492 0.509 RESID 62 (V): CB 31.983 31.983 31.698 0.285 RESID 62 (V): H 9.021 9.021 8.190 0.831 RESID 63 (K): N 116.704 116.704 118.055 -1.351 RESID 63 (K): HA 4.057 4.057 4.163 -0.106 RESID 63 (K): C 174.784 174.784 176.000 -1.216 RESID 63 (K): CA 56.083 56.083 55.534 0.549 RESID 63 (K): CB 31.332 31.332 32.417 -1.085 RESID 63 (K): H 7.824 7.824 8.054 -0.230 RESID 64 (Q): N 115.371 115.371 113.744 1.627 RESID 64 (Q): HA 3.621 3.621 4.192 -0.571 RESID 64 (Q): C 175.550 175.550 175.642 -0.092 RESID 64 (Q): CA 56.979 56.979 56.319 0.660 RESID 64 (Q): CB 26.248 26.248 25.928 0.320 RESID 64 (Q): H 7.653 7.653 8.150 -0.497 RESID 65 (L): N 115.332 115.332 121.268 -5.936 RESID 65 (L): HA 4.435 4.435 4.623 -0.188 RESID 65 (L): C 175.979 175.979 175.535 0.444 RESID 65 (L): CA 54.601 54.601 53.911 0.690 RESID 65 (L): CB 41.936 41.936 40.575 1.361 RESID 65 (L): H 8.059 8.059 8.280 -0.221 RESID 66 (Y): N 113.240 113.240 115.069 -1.829 RESID 66 (Y): HA 5.260 5.260 5.081 0.179 RESID 66 (Y): C 174.107 174.107 173.734 0.373 RESID 66 (Y): CA 54.674 54.674 55.289 -0.615 RESID 66 (Y): CB 39.759 39.759 40.718 -0.959 RESID 66 (Y): H 6.845 6.845 7.336 -0.491 RESID 67 (D): N 122.255 122.255 120.982 1.273 RESID 67 (D): HA 4.435 4.435 4.861 -0.426 RESID 67 (D): C 176.779 176.779 176.815 -0.036 RESID 67 (D): CA 53.786 53.786 52.810 0.976 RESID 67 (D): CB 43.359 43.359 43.955 -0.596 RESID 67 (D): H 8.341 8.341 8.243 0.098 RESID 68 (Q): N 123.090 123.090 123.890 -0.800 RESID 68 (Q): HA 3.881 3.881 4.126 -0.245 RESID 68 (Q): C 177.122 177.122 176.497 0.625 RESID 68 (Q): CA 58.889 58.889 57.764 1.125 RESID 68 (Q): CB 29.065 29.065 28.451 0.614 RESID 68 (Q): H 8.552 8.552 8.707 -0.155 RESID 69 (Q): N 115.295 115.295 118.787 -3.492 RESID 69 (Q): HA 4.339 4.339 4.441 -0.102 RESID 69 (Q): C 176.272 176.272 176.914 -0.642 RESID 69 (Q): CA 56.935 56.935 56.669 0.266 RESID 69 (Q): CB 29.916 29.916 30.430 -0.514 RESID 69 (Q): H 8.347 8.347 8.524 -0.177 RESID 70 (E): N 122.341 122.341 121.887 0.454 RESID 70 (E): HA 4.491 4.491 4.564 -0.073 RESID 70 (E): C 175.832 175.832 176.466 -0.634 RESID 70 (E): CA 55.086 55.086 54.978 0.107 RESID 70 (E): CB 29.538 29.538 27.786 1.752 RESID 70 (E): H 8.237 8.237 8.706 -0.469 RESID 71 (Q): N 119.185 119.185 118.924 0.261 RESID 71 (Q): HA 4.501 4.501 4.381 0.120 RESID 71 (Q): C 173.848 173.848 176.225 -2.377 RESID 71 (Q): CA 59.800 59.800 58.172 1.628 RESID 71 (Q): CB 28.182 28.182 28.951 -0.769 RESID 71 (Q): H 8.206 8.206 7.726 0.480 RESID 72 (H): N 109.549 109.549 111.728 -2.179 RESID 72 (H): HA 4.180 4.180 4.565 -0.385 RESID 72 (H): C 175.790 175.790 174.332 1.458 RESID 72 (H): CA 56.281 56.281 55.026 1.255 RESID 72 (H): CB 31.075 31.075 29.686 1.389 RESID 72 (H): H 7.383 7.383 8.149 -0.766 RESID 73 (M): N 119.174 119.174 120.704 -1.530 RESID 73 (M): HA 4.570 4.570 4.715 -0.145 RESID 73 (M): C 174.242 174.242 173.843 0.399 RESID 73 (M): CA 53.027 53.027 53.941 -0.914 RESID 73 (M): CB 31.709 31.709 34.564 -2.855 RESID 73 (M): H 7.655 7.655 7.524 0.131 RESID 74 (V): N 122.522 122.522 125.426 -2.904 RESID 74 (V): HA 3.923 3.923 4.173 -0.250 RESID 74 (V): C 174.851 174.851 174.335 0.516 RESID 74 (V): CA 61.394 61.394 61.057 0.337 RESID 74 (V): CB 32.787 32.787 32.778 0.009 RESID 74 (V): H 8.443 8.443 8.608 -0.165 RESID 75 (Y): N 125.773 125.773 124.327 1.446 RESID 75 (Y): HA 4.752 4.752 4.937 -0.185 RESID 75 (Y): C 174.923 174.923 175.412 -0.489 RESID 75 (Y): CA 57.812 57.812 56.743 1.069 RESID 75 (Y): CB 38.633 38.633 38.342 0.291 RESID 75 (Y): H 8.256 8.256 8.781 -0.525 RESID 76 (C): N 116.702 116.702 120.941 -4.239 RESID 76 (C): HA 4.747 4.747 4.559 0.188 RESID 76 (C): C 174.231 174.231 177.091 -2.860 RESID 76 (C): CA 56.103 56.103 59.389 -3.287 RESID 76 (C): CB 29.589 29.589 27.726 1.863 RESID 76 (C): H 8.266 8.266 8.387 -0.121 RESID 77 (G): N 111.675 111.675 110.975 0.700 RESID 77 (G): C 174.662 174.662 175.110 -0.448 RESID 77 (G): CA 47.149 47.149 46.953 0.196 RESID 77 (G): H 8.483 8.483 8.580 -0.097 RESID 78 (G): N 113.022 113.022 107.426 5.596 RESID 78 (G): C 172.811 172.811 173.221 -0.410 RESID 78 (G): CA 45.752 45.752 44.527 1.225 RESID 78 (G): H 8.892 8.892 8.123 0.769 RESID 79 (D): N 119.457 119.457 121.295 -1.838 RESID 79 (D): HA 4.892 4.892 4.845 0.047 RESID 79 (D): C 176.302 176.302 177.353 -1.051 RESID 79 (D): CA 53.047 53.047 53.074 -0.027 RESID 79 (D): CB 47.271 47.271 43.163 4.108 RESID 79 (D): H 7.795 7.795 7.890 -0.095 RESID 80 (L): N 128.421 128.421 125.849 2.572 RESID 80 (L): HA 4.064 4.064 4.136 -0.072 RESID 80 (L): C 179.059 179.059 178.756 0.303 RESID 80 (L): CA 58.523 58.523 57.931 0.592 RESID 80 (L): CB 42.647 42.647 41.717 0.930 RESID 80 (L): H 8.549 8.549 8.917 -0.368 RESID 81 (L): N 118.678 118.678 120.498 -1.820 RESID 81 (L): HA 3.867 3.867 3.919 -0.052 RESID 81 (L): C 178.542 178.542 178.224 0.318 RESID 81 (L): CA 58.526 58.526 59.037 -0.511 RESID 81 (L): CB 42.649 42.649 41.254 1.395 RESID 81 (L): H 9.974 9.974 8.958 1.016 RESID 82 (G): N 105.642 105.642 105.636 0.006 RESID 82 (G): C 176.907 176.907 176.515 0.392 RESID 82 (G): CA 47.993 47.993 47.178 0.815 RESID 82 (G): H 7.543 7.543 8.508 -0.965 RESID 83 (E): N 121.762 121.762 122.548 -0.786 RESID 83 (E): HA 3.982 3.982 4.035 -0.053 RESID 83 (E): C 179.215 179.215 179.343 -0.128 RESID 83 (E): CA 59.161 59.161 59.474 -0.313 RESID 83 (E): CB 29.471 29.471 29.466 0.005 RESID 83 (E): H 7.537 7.537 8.194 -0.657 RESID 84 (L): N 118.478 118.478 118.085 0.393 RESID 84 (L): HA 4.024 4.024 4.082 -0.058 RESID 84 (L): C 178.842 178.842 178.736 0.106 RESID 84 (L): CA 57.475 57.475 57.035 0.440 RESID 84 (L): CB 42.392 42.392 42.277 0.115 RESID 84 (L): H 7.717 7.717 8.241 -0.524 RESID 85 (L): N 115.268 115.268 113.987 1.281 RESID 85 (L): HA 3.777 3.777 4.160 -0.383 RESID 85 (L): C 177.773 177.773 177.787 -0.014 RESID 85 (L): CA 56.375 56.375 56.444 -0.069 RESID 85 (L): CB 43.893 43.893 42.749 1.144 RESID 85 (L): H 8.091 8.091 7.968 0.123 RESID 86 (G): N 107.339 107.339 106.420 0.919 RESID 86 (G): C 174.143 174.143 174.427 -0.284 RESID 86 (G): CA 46.315 46.315 44.864 1.452 RESID 86 (G): H 7.993 7.993 8.059 -0.066 RESID 87 (R): N 113.292 113.292 120.219 -6.927 RESID 87 (R): HA 4.654 4.654 4.630 0.024 RESID 87 (R): C 174.720 174.720 175.449 -0.729 RESID 87 (R): CA 54.160 54.160 54.894 -0.734 RESID 87 (R): CB 34.456 34.456 32.178 2.278 RESID 87 (R): H 7.407 7.407 7.548 -0.141 RESID 88 (Q): N 116.042 116.042 121.795 -5.753 RESID 88 (Q): HA 4.046 4.046 4.333 -0.287 RESID 88 (Q): C 175.946 175.946 174.832 1.114 RESID 88 (Q): CA 57.175 57.175 57.355 -0.180 RESID 88 (Q): CB 29.790 29.790 29.369 0.421 RESID 88 (Q): H 8.660 8.660 8.724 -0.064 RESID 89 (S): N 110.533 110.533 110.690 -0.157 RESID 89 (S): HA 5.431 5.431 4.833 0.598 RESID 89 (S): C 173.062 173.062 173.119 -0.057 RESID 89 (S): CA 57.019 57.019 56.546 0.473 RESID 89 (S): CB 66.577 66.577 65.750 0.827 RESID 89 (S): H 7.620 7.620 7.478 0.142 RESID 90 (F): N 115.219 115.219 116.344 -1.125 RESID 90 (F): HA 4.695 4.695 4.926 -0.231 RESID 90 (F): C 175.233 175.233 172.559 2.674 RESID 90 (F): CA 57.095 57.095 56.740 0.354 RESID 90 (F): CB 40.346 40.346 40.362 -0.016 RESID 90 (F): H 8.557 8.557 7.440 1.117 RESID 91 (S): N 113.681 113.681 114.228 -0.547 RESID 91 (S): HA 5.391 5.391 5.218 0.173 RESID 91 (S): CA 54.564 54.564 55.828 -1.264 RESID 91 (S): CB 65.366 65.366 66.952 -1.586 RESID 91 (S): H 9.006 9.006 8.205 0.801 RESID 92 (V): N 121.388 121.388 120.786 0.602 RESID 92 (V): HA 3.943 3.943 3.847 0.096 RESID 92 (V): CA 64.195 64.195 66.042 -1.847 RESID 92 (V): CB 31.231 31.231 31.956 -0.725 RESID 92 (V): H 8.983 8.983 9.033 -0.050 RESID 93 (K): N 116.161 116.161 116.043 0.118 RESID 93 (K): HA 3.983 3.983 4.434 -0.451 RESID 93 (K): C 177.088 177.088 176.200 0.888 RESID 93 (K): CA 57.181 57.181 56.404 0.777 RESID 93 (K): CB 32.124 32.124 32.721 -0.597 RESID 93 (K): H 8.078 8.078 7.611 0.467 RESID 94 (D): N 115.406 115.406 120.536 -5.130 RESID 94 (D): HA 4.949 4.949 5.151 -0.202 RESID 94 (D): CA 51.557 51.557 51.340 0.217 RESID 94 (D): CB 41.445 41.445 41.936 -0.491 RESID 94 (D): H 7.385 7.385 7.779 -0.394 RESID 95 (P): HA 4.437 4.437 4.708 -0.271 RESID 95 (P): CA 63.889 63.889 63.442 0.447 RESID 95 (P): CB 32.760 32.760 32.059 0.701 RESID 96 (S): N 118.819 118.819 117.518 1.301 RESID 96 (S): HA 4.220 4.220 4.335 -0.115 RESID 96 (S): CA 64.406 64.406 64.009 0.397 RESID 96 (S): CB 61.862 61.862 61.313 0.549 RESID 96 (S): H 8.104 8.104 8.690 -0.586 RESID 97 (P): HA 4.349 4.349 4.423 -0.074 RESID 97 (P): CA 65.911 65.911 65.042 0.869 RESID 97 (P): CB 31.495 31.495 31.551 -0.056 RESID 98 (L): N 118.063 118.063 121.023 -2.960 RESID 98 (L): HA 3.603 3.603 3.755 -0.152 RESID 98 (L): CA 57.101 57.101 57.580 -0.479 RESID 98 (L): CB 41.396 41.396 41.357 0.039 RESID 98 (L): H 7.087 7.087 7.119 -0.032 RESID 99 (Y): N 118.063 118.063 118.049 0.014 RESID 99 (Y): HA 4.144 4.144 4.017 0.127 RESID 99 (Y): C 178.914 178.914 177.931 0.983 RESID 99 (Y): CA 61.268 61.268 62.454 -1.186 RESID 99 (Y): CB 36.968 36.968 37.867 -0.900 RESID 99 (Y): H 7.594 7.594 8.346 -0.752 RESID 100 (D): N 119.682 119.682 119.824 -0.142 RESID 100 (D): HA 4.326 4.326 4.327 -0.001 RESID 100 (D): C 177.737 177.737 178.193 -0.456 RESID 100 (D): CA 57.875 57.875 57.204 0.671 RESID 100 (D): CB 41.088 41.088 40.879 0.209 RESID 100 (D): H 8.315 8.315 7.778 0.537 RESID 101 (M): N 118.784 118.784 119.062 -0.278 RESID 101 (M): HA 3.969 3.969 4.099 -0.130 RESID 101 (M): C 180.080 180.080 177.868 2.212 RESID 101 (M): CA 59.420 59.420 58.482 0.938 RESID 101 (M): CB 31.642 31.642 32.111 -0.469 RESID 101 (M): H 7.245 7.245 7.829 -0.584 RESID 102 (L): N 121.572 121.572 120.378 1.194 RESID 102 (L): HA 3.701 3.701 3.827 -0.126 RESID 102 (L): C 178.566 178.566 179.333 -0.767 RESID 102 (L): CA 58.743 58.743 57.802 0.941 RESID 102 (L): CB 41.446 41.446 41.341 0.105 RESID 102 (L): H 8.471 8.471 8.158 0.313 RESID 103 (R): N 117.180 117.180 114.826 2.354 RESID 103 (R): HA 3.970 3.970 4.098 -0.128 RESID 103 (R): C 178.818 178.818 177.506 1.312 RESID 103 (R): CA 59.503 59.503 58.676 0.827 RESID 103 (R): CB 30.216 30.216 30.316 -0.100 RESID 103 (R): H 7.933 7.933 8.132 -0.199 RESID 104 (K): N 114.206 114.206 115.353 -1.147 RESID 104 (K): HA 4.216 4.216 4.367 -0.151 RESID 104 (K): C 177.556 177.556 176.454 1.102 RESID 104 (K): CA 57.753 57.753 57.224 0.529 RESID 104 (K): CB 34.100 34.100 32.962 1.138 RESID 104 (K): H 7.171 7.171 7.457 -0.286 RESID 105 (N): N 114.097 114.097 117.497 -3.400 RESID 105 (N): HA 4.731 4.731 4.770 -0.039 RESID 105 (N): C 172.822 172.822 175.724 -2.902 RESID 105 (N): CA 54.843 54.843 54.923 -0.080 RESID 105 (N): CB 42.341 42.341 40.396 1.945 RESID 105 (N): H 7.661 7.661 7.737 -0.076 RESID 106 (L): N 118.656 118.656 119.428 -0.772 RESID 106 (L): HA 4.671 4.671 4.508 0.163 RESID 106 (L): C 175.658 175.658 178.638 -2.980 RESID 106 (L): CA 54.158 54.158 55.660 -1.502 RESID 106 (L): CB 43.610 43.610 42.712 0.898 RESID 106 (L): H 7.440 7.440 8.219 -0.779 RESID 107 (V): N 122.765 122.765 118.445 4.320 RESID 107 (V): HA 4.214 4.214 4.143 0.071 RESID 107 (V): C 176.054 176.054 175.448 0.606 RESID 107 (V): CA 62.143 62.143 62.483 -0.340 RESID 107 (V): CB 33.556 33.556 29.793 3.763 RESID 107 (V): H 8.158 8.158 8.022 0.136 RESID 108 (T): N 120.921 120.921 114.440 6.481 RESID 108 (T): HA 4.332 4.332 3.879 0.453 RESID 108 (T): C 174.216 174.216 173.653 0.563 RESID 108 (T): CA 62.726 62.726 62.842 -0.116 RESID 108 (T): CB 69.777 69.777 67.968 1.809 RESID 108 (T): H 8.524 8.524 7.916 0.608 RESID 109 (L): N 125.518 125.518 122.932 2.586 RESID 109 (L): HA 4.355 4.355 4.420 -0.065 RESID 109 (L): C 176.523 176.523 175.976 0.547 RESID 109 (L): CA 55.047 55.047 54.628 0.419 RESID 109 (L): CB 42.590 42.590 41.627 0.963 RESID 109 (L): H 8.312 8.312 8.092 0.220 RESID 110 (A): N 125.099 125.099 126.552 -1.453 RESID 110 (A): HA 4.366 4.366 4.710 -0.344 RESID 110 (A): C 176.847 176.847 175.721 1.126 RESID 110 (A): CA 52.628 52.628 52.233 0.395 RESID 110 (A): CB 19.706 19.706 21.272 -1.566 RESID 110 (A): H 8.257 8.257 8.061 0.196 N HA C CA CB H RESID 25 (N): -2.126 -0.070 0.446 0.629 -0.033 -0.370 RESID 26 (Q): 0.262 0.045 1.493 0.329 1.387 0.188 RESID 27 (V): -6.248 0.619 -0.160 -2.178 0.719 1.055 RESID 28 (R): -0.423 0.624 ----- -0.333 1.946 0.528 RESID 29 (P): ----- 0.268 ----- 0.422 -0.855 ----- RESID 30 (K): 1.902 -0.191 -0.471 1.946 0.448 0.214 RESID 31 (L): -5.614 -0.165 ----- 1.315 -0.495 -0.307 RESID 32 (P): ----- -0.122 ----- 0.933 0.386 ----- RESID 33 (L): -5.224 -0.264 -0.717 -0.525 0.210 -0.969 RESID 34 (L): -0.370 -0.459 -0.760 -0.551 0.087 -0.518 RESID 35 (K): -2.226 -0.145 1.085 1.770 1.128 0.288 RESID 36 (I): -0.315 -0.345 -1.577 1.845 1.254 -0.442 RESID 37 (L): -4.111 0.117 1.233 -0.114 -1.596 -0.566 RESID 38 (H): -0.060 0.446 2.029 -1.648 0.828 0.309 RESID 39 (A): 2.250 0.125 0.072 0.907 -0.393 -0.212 RESID 40 (A): -0.520 0.091 -1.799 -1.337 1.506 -0.427 RESID 41 (G): -0.545 ----- 0.007 0.359 ----- -0.036 RESID 42 (A): 0.455 -0.678 0.683 0.998 -0.959 0.005 RESID 43 (Q): -0.421 0.842 0.611 -0.962 1.113 0.241 RESID 44 (G): -4.604 ----- -0.378 -0.059 ----- 0.446 RESID 45 (E): -8.115 0.853 -0.644 1.030 4.719 -0.543 RESID 46 (M): -4.743 0.595 1.238 -0.999 1.969 -0.059 RESID 47 (F): -2.167 0.152 1.385 2.769 6.142 1.141 RESID 48 (T): -1.174 0.492 0.180 0.733 0.887 1.023 RESID 49 (V): 2.744 -0.299 0.100 1.769 0.510 0.229 RESID 50 (K): -1.591 -0.050 1.169 -0.034 1.030 -0.139 RESID 51 (E): 0.240 -0.152 -0.266 1.444 1.703 0.093 RESID 52 (V): -2.434 -0.375 -0.901 0.975 -0.506 -0.520 RESID 53 (M): -2.128 0.079 0.190 1.094 1.968 -0.272 RESID 54 (H): -2.202 0.050 1.114 -0.778 0.471 0.461 RESID 55 (Y): -0.901 -0.205 ----- 2.029 1.281 -0.001 RESID 56 (L): 0.618 -0.138 ----- 0.104 0.878 -0.067 RESID 57 (G): -1.395 ----- ----- -0.320 ----- -0.943 RESID 58 (Q): -2.910 -0.126 ----- 0.416 1.285 -0.585 RESID 59 (Y): -0.799 -0.357 -1.093 0.497 -0.080 0.401 RESID 60 (I): -3.379 -0.339 -0.227 -0.278 0.616 -1.045 RESID 61 (M): -2.341 0.354 1.777 0.092 0.110 -0.333 RESID 62 (V): 2.205 0.030 0.756 0.509 0.285 0.831 RESID 63 (K): -1.351 -0.106 -1.216 0.549 -1.085 -0.230 RESID 64 (Q): 1.627 -0.571 -0.092 0.660 0.320 -0.497 RESID 65 (L): -5.936 -0.188 0.444 0.690 1.361 -0.221 RESID 66 (Y): -1.829 0.179 0.373 -0.615 -0.959 -0.491 RESID 67 (D): 1.273 -0.426 -0.036 0.976 -0.596 0.098 RESID 68 (Q): -0.800 -0.245 0.625 1.125 0.614 -0.155 RESID 69 (Q): -3.492 -0.102 -0.642 0.266 -0.514 -0.177 RESID 70 (E): 0.454 -0.073 -0.634 0.107 1.752 -0.469 RESID 71 (Q): 0.261 0.120 -2.377 1.628 -0.769 0.480 RESID 72 (H): -2.179 -0.385 1.458 1.255 1.389 -0.766 RESID 73 (M): -1.530 -0.145 0.399 -0.914 -2.855 0.131 RESID 74 (V): -2.904 -0.250 0.516 0.337 0.009 -0.165 RESID 75 (Y): 1.446 -0.185 -0.489 1.069 0.291 -0.525 RESID 76 (C): -4.239 0.188 -2.860 -3.287 1.863 -0.121 RESID 77 (G): 0.700 ----- -0.448 0.196 ----- -0.097 RESID 78 (G): 5.596 ----- -0.410 1.225 ----- 0.769 RESID 79 (D): -1.838 0.047 -1.051 -0.027 4.108 -0.095 RESID 80 (L): 2.572 -0.072 0.303 0.592 0.930 -0.368 RESID 81 (L): -1.820 -0.052 0.318 -0.511 1.395 1.016 RESID 82 (G): 0.006 ----- 0.392 0.815 ----- -0.965 RESID 83 (E): -0.786 -0.053 -0.128 -0.313 0.005 -0.657 RESID 84 (L): 0.393 -0.058 0.106 0.440 0.115 -0.524 RESID 85 (L): 1.281 -0.383 -0.014 -0.069 1.144 0.123 RESID 86 (G): 0.919 ----- -0.284 1.452 ----- -0.066 RESID 87 (R): -6.927 0.024 -0.729 -0.734 2.278 -0.141 RESID 88 (Q): -5.753 -0.287 1.114 -0.180 0.421 -0.064 RESID 89 (S): -0.157 0.598 -0.057 0.473 0.827 0.142 RESID 90 (F): -1.125 -0.231 2.674 0.354 -0.016 1.117 RESID 91 (S): -0.547 0.173 ----- -1.264 -1.586 0.801 RESID 92 (V): 0.602 0.096 ----- -1.847 -0.725 -0.050 RESID 93 (K): 0.118 -0.451 0.888 0.777 -0.597 0.467 RESID 94 (D): -5.130 -0.202 ----- 0.217 -0.491 -0.394 RESID 95 (P): ----- -0.271 ----- 0.447 0.701 ----- RESID 96 (S): 1.301 -0.115 ----- 0.397 0.549 -0.586 RESID 97 (P): ----- -0.074 ----- 0.869 -0.056 ----- RESID 98 (L): -2.960 -0.152 ----- -0.479 0.039 -0.032 RESID 99 (Y): 0.014 0.127 0.983 -1.186 -0.900 -0.752 RESID 100 (D): -0.142 -0.001 -0.456 0.671 0.209 0.537 RESID 101 (M): -0.278 -0.130 2.212 0.938 -0.469 -0.584 RESID 102 (L): 1.194 -0.126 -0.767 0.941 0.105 0.313 RESID 103 (R): 2.354 -0.128 1.312 0.827 -0.100 -0.199 RESID 104 (K): -1.147 -0.151 1.102 0.529 1.138 -0.286 RESID 105 (N): -3.400 -0.039 -2.902 -0.080 1.945 -0.076 RESID 106 (L): -0.772 0.163 -2.980 -1.502 0.898 -0.779 RESID 107 (V): 4.320 0.071 0.606 -0.340 3.763 0.136 RESID 108 (T): 6.481 0.453 0.563 -0.116 1.809 0.608 RESID 109 (L): 2.586 -0.065 0.547 0.419 0.963 0.220 RESID 110 (A): -1.453 -0.344 1.126 0.395 -1.566 0.196 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 83 Average Difference: 0.998 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 94 Average Difference: 0.026 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 72 Average Difference: -0.071 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 87 Average Difference: -0.251 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 80 Average Difference: -0.607 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 83 Average Difference: 0.056 +/- 0.508 ppm