For BMRB entry 17936: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 3.944 0.429 RESID 59 (I): CA 58.391 58.391 60.379 -1.988 RESID 59 (I): CB 38.566 38.566 35.578 2.988 RESID 60 (P): HA 4.361 4.361 4.428 -0.067 RESID 60 (P): CA 63.120 63.120 63.497 -0.377 RESID 60 (P): CB 32.137 32.137 31.089 1.048 RESID 61 (Q): HA 4.468 4.468 4.642 -0.174 RESID 61 (Q): CA 53.462 53.462 53.426 0.036 RESID 61 (Q): CB 29.070 29.070 30.065 -0.995 RESID 64 (N): N 112.666 112.666 115.968 -3.302 RESID 64 (N): HA 4.695 4.695 4.759 -0.064 RESID 64 (N): CA 51.708 51.708 52.494 -0.786 RESID 64 (N): CB 38.534 38.534 38.717 -0.183 RESID 64 (N): H 7.530 7.530 7.799 -0.269 RESID 65 (T): N 112.254 112.254 112.780 -0.526 RESID 65 (T): HA 3.693 3.693 4.054 -0.361 RESID 65 (T): CA 65.032 65.032 65.118 -0.086 RESID 65 (T): CB 67.649 67.649 68.500 -0.851 RESID 65 (T): H 7.961 7.961 8.645 -0.684 RESID 66 (V): N 122.266 122.266 117.492 4.774 RESID 66 (V): HA 3.391 3.391 4.199 -0.808 RESID 66 (V): CA 65.741 65.741 64.508 1.233 RESID 66 (V): CB 31.830 31.830 31.069 0.761 RESID 66 (V): H 7.051 7.051 7.680 -0.629 RESID 67 (A): N 122.426 122.426 122.670 -0.244 RESID 67 (A): HA 4.050 4.050 4.114 -0.064 RESID 67 (A): CA 54.676 54.676 54.840 -0.164 RESID 67 (A): CB 18.280 18.280 18.487 -0.207 RESID 67 (A): H 7.571 7.571 7.597 -0.026 RESID 68 (M): N 117.336 117.336 118.142 -0.806 RESID 68 (M): HA 3.951 3.951 4.109 -0.158 RESID 68 (M): CA 58.956 58.956 57.971 0.985 RESID 68 (M): CB 33.342 33.342 31.857 1.486 RESID 68 (M): H 8.052 8.052 7.478 0.574 RESID 69 (L): N 120.553 120.553 119.490 1.063 RESID 69 (L): HA 3.979 3.979 3.906 0.073 RESID 69 (L): CA 57.932 57.932 58.040 -0.108 RESID 69 (L): CB 40.890 40.890 41.726 -0.836 RESID 69 (L): H 8.300 8.300 8.667 -0.367 RESID 70 (N): N 116.388 116.388 113.906 2.482 RESID 70 (N): HA 4.609 4.609 4.559 0.050 RESID 70 (N): CA 54.817 54.817 55.579 -0.762 RESID 70 (N): CB 38.505 38.505 38.691 -0.186 RESID 70 (N): H 7.953 7.953 7.663 0.290 RESID 71 (E): N 115.648 115.648 117.323 -1.675 RESID 71 (E): HA 4.039 4.039 4.279 -0.240 RESID 71 (E): CA 57.909 57.909 56.913 0.996 RESID 71 (E): CB 29.791 29.791 29.869 -0.078 RESID 71 (E): H 7.299 7.299 7.778 -0.479 RESID 72 (L): N 118.197 118.197 118.779 -0.582 RESID 72 (L): HA 4.158 4.158 4.201 -0.043 RESID 72 (L): CA 56.127 56.127 56.009 0.118 RESID 72 (L): CB 43.514 43.514 43.040 0.474 RESID 72 (L): H 7.264 7.264 7.332 -0.068 RESID 73 (R): N 120.223 120.223 116.177 4.046 RESID 73 (R): HA 4.490 4.490 4.500 -0.010 RESID 73 (R): CA 53.213 53.213 53.692 -0.479 RESID 73 (R): CB 32.939 32.939 32.298 0.641 RESID 73 (R): H 8.130 8.130 7.846 0.284 RESID 74 (H): N 120.786 120.786 121.259 -0.473 RESID 74 (H): HA 4.698 4.698 4.774 -0.076 RESID 74 (H): CA 55.596 55.596 55.142 0.455 RESID 74 (H): CB 30.711 30.711 31.122 -0.411 RESID 74 (H): H 8.384 8.384 8.175 0.209 RESID 75 (G): N 110.040 110.040 106.442 3.598 RESID 75 (G): CA 46.436 46.436 44.951 1.485 RESID 75 (G): H 8.443 8.443 8.861 -0.418 RESID 76 (L): N 119.337 119.337 117.304 2.033 RESID 76 (L): HA 4.167 4.167 4.929 -0.762 RESID 76 (L): CA 55.160 55.160 54.014 1.146 RESID 76 (L): CB 41.859 41.859 42.248 -0.389 RESID 76 (L): H 8.004 8.004 7.446 0.558 RESID 77 (I): N 121.552 121.552 124.815 -3.263 RESID 77 (I): HA 4.211 4.211 4.406 -0.195 RESID 77 (I): CA 59.758 59.758 60.449 -0.691 RESID 77 (I): CB 39.896 39.896 39.188 0.709 RESID 77 (I): H 8.219 8.219 7.844 0.375 RESID 78 (Y): N 127.812 127.812 129.628 -1.816 RESID 78 (Y): HA 5.079 5.079 4.774 0.305 RESID 78 (Y): CA 56.890 56.890 58.079 -1.189 RESID 78 (Y): CB 38.574 38.574 38.268 0.306 RESID 78 (Y): H 8.660 8.660 8.888 -0.228 RESID 79 (K): N 125.857 125.857 124.139 1.718 RESID 79 (K): CB 35.505 35.505 35.410 0.095 RESID 79 (K): H 9.271 9.271 8.901 0.370 RESID 80 (L): N 125.551 125.551 128.566 -3.015 RESID 80 (L): HA 4.441 4.441 4.680 -0.239 RESID 80 (L): CA 55.114 55.114 54.666 0.448 RESID 80 (L): CB 41.248 41.248 41.419 -0.170 RESID 80 (L): H 8.721 8.721 8.971 -0.250 RESID 81 (E): N 130.089 130.089 126.088 4.001 RESID 81 (E): HA 4.251 4.251 4.280 -0.029 RESID 81 (E): CA 57.379 57.379 57.347 0.032 RESID 81 (E): H 9.050 9.050 8.901 0.149 RESID 82 (S): N 107.868 107.868 113.852 -5.984 RESID 82 (S): HA 4.488 4.488 4.732 -0.244 RESID 82 (S): CA 57.958 57.958 57.646 0.312 RESID 82 (S): CB 64.920 64.920 66.251 -1.331 RESID 82 (S): H 7.612 7.612 7.701 -0.089 RESID 83 (Q): HA 4.868 4.868 4.790 0.078 RESID 83 (Q): CA 55.060 55.060 54.706 0.354 RESID 83 (Q): CB 30.969 30.969 31.910 -0.941 RESID 84 (T): N 116.989 116.989 116.083 0.906 RESID 84 (T): HA 4.667 4.667 4.723 -0.056 RESID 84 (T): CA 59.866 59.866 60.061 -0.195 RESID 84 (T): CB 71.445 71.445 71.067 0.378 RESID 84 (T): H 8.478 8.478 8.887 -0.409 RESID 85 (G): N 107.727 107.727 107.344 0.383 RESID 85 (G): CA 43.945 43.945 44.206 -0.261 RESID 85 (G): H 8.222 8.222 8.298 -0.076 RESID 86 (P): HA 4.396 4.396 4.648 -0.252 RESID 86 (P): CA 62.094 62.094 61.913 0.181 RESID 86 (P): CB 32.248 32.248 32.976 -0.728 RESID 87 (V): HA 3.575 3.575 3.966 -0.391 RESID 87 (V): CA 65.301 65.301 63.526 1.775 RESID 87 (V): CB 31.626 31.626 32.078 -0.452 RESID 88 (H): N 121.893 121.893 117.996 3.897 RESID 88 (H): HA 4.546 4.546 4.634 -0.088 RESID 88 (H): CA 56.088 56.088 57.079 -0.991 RESID 88 (H): CB 30.488 30.488 30.144 0.344 RESID 88 (H): H 8.350 8.350 8.127 0.223 RESID 89 (A): N 124.247 124.247 121.902 2.345 RESID 89 (A): HA 4.513 4.513 4.593 -0.080 RESID 89 (A): CA 50.759 50.759 50.442 0.317 RESID 89 (A): CB 18.473 18.473 19.680 -1.207 RESID 89 (A): H 7.248 7.248 7.536 -0.288 RESID 90 (P): HA 4.316 4.316 4.415 -0.099 RESID 90 (P): CA 62.981 62.981 62.607 0.374 RESID 90 (P): CB 32.934 32.934 32.530 0.404 RESID 91 (L): N 119.038 119.038 121.454 -2.416 RESID 91 (L): HA 4.394 4.394 5.184 -0.790 RESID 91 (L): CA 53.586 53.586 53.675 -0.089 RESID 91 (L): CB 44.063 44.063 43.597 0.466 RESID 91 (L): H 8.351 8.351 8.581 -0.230 RESID 92 (F): N 126.372 126.372 126.805 -0.433 RESID 92 (F): HA 4.876 4.876 4.887 -0.011 RESID 92 (F): CA 57.788 57.788 56.668 1.120 RESID 92 (F): CB 40.971 40.971 41.713 -0.742 RESID 92 (F): H 9.079 9.079 9.766 -0.687 RESID 93 (T): N 117.069 117.069 121.363 -4.294 RESID 93 (T): HA 5.264 5.264 4.993 0.271 RESID 93 (T): CA 62.174 62.174 62.226 -0.052 RESID 93 (T): CB 69.926 69.926 69.178 0.748 RESID 93 (T): H 8.607 8.607 9.132 -0.525 RESID 94 (I): N 130.160 130.160 128.661 1.499 RESID 94 (I): HA 5.190 5.190 4.781 0.409 RESID 94 (I): CA 57.756 57.756 59.480 -1.724 RESID 94 (I): CB 40.495 40.495 39.086 1.409 RESID 94 (I): H 9.322 9.322 9.294 0.028 RESID 95 (S): N 119.865 119.865 123.072 -3.207 RESID 95 (S): HA 5.880 5.880 5.328 0.552 RESID 95 (S): CA 54.841 54.841 56.915 -2.074 RESID 95 (S): CB 67.727 67.727 64.826 2.901 RESID 95 (S): H 9.673 9.673 9.328 0.345 RESID 96 (V): N 118.215 118.215 125.398 -7.183 RESID 96 (V): HA 4.568 4.568 4.989 -0.421 RESID 96 (V): CA 59.809 59.809 59.662 0.147 RESID 96 (V): CB 35.493 35.493 35.175 0.318 RESID 96 (V): H 8.877 8.877 9.205 -0.328 RESID 97 (E): N 128.740 128.740 129.930 -1.190 RESID 97 (E): HA 5.192 5.192 4.940 0.252 RESID 97 (E): CA 54.513 54.513 54.931 -0.418 RESID 97 (E): CB 31.012 31.012 31.265 -0.253 RESID 97 (E): H 7.845 7.845 8.143 -0.298 RESID 98 (V): N 125.354 125.354 126.789 -1.435 RESID 98 (V): HA 4.208 4.208 4.522 -0.314 RESID 98 (V): CA 61.218 61.218 61.421 -0.203 RESID 98 (V): CB 34.395 34.395 34.670 -0.275 RESID 98 (V): H 8.995 8.995 9.089 -0.094 RESID 99 (D): N 129.856 129.856 126.910 2.946 RESID 99 (D): HA 4.228 4.228 4.319 -0.091 RESID 99 (D): CA 55.141 55.141 55.694 -0.553 RESID 99 (D): CB 39.108 39.108 40.353 -1.245 RESID 99 (D): H 9.451 9.451 9.289 0.162 RESID 100 (G): N 103.064 103.064 102.916 0.148 RESID 100 (G): CA 45.400 45.400 45.022 0.378 RESID 100 (G): H 8.645 8.645 8.513 0.132 RESID 101 (Q): N 119.911 119.911 121.208 -1.297 RESID 101 (Q): HA 4.412 4.412 4.372 0.040 RESID 101 (Q): CA 53.539 53.539 53.825 -0.286 RESID 101 (Q): CB 31.147 31.147 30.210 0.937 RESID 101 (Q): H 7.647 7.647 7.980 -0.333 RESID 102 (K): N 122.685 122.685 126.534 -3.849 RESID 102 (K): HA 4.456 4.456 4.644 -0.188 RESID 102 (K): CA 56.222 56.222 55.129 1.093 RESID 102 (K): CB 34.054 34.054 32.598 1.456 RESID 102 (K): H 8.211 8.211 8.448 -0.237 RESID 103 (Y): N 125.300 125.300 125.834 -0.534 RESID 103 (Y): HA 4.625 4.625 4.556 0.069 RESID 103 (Y): CA 57.718 57.718 57.314 0.404 RESID 103 (Y): CB 40.248 40.248 40.177 0.071 RESID 103 (Y): H 8.806 8.806 9.260 -0.454 RESID 104 (L): N 121.590 121.590 123.945 -2.355 RESID 104 (L): HA 5.330 5.330 5.249 0.081 RESID 104 (L): CA 54.086 54.086 53.579 0.507 RESID 104 (L): CB 45.352 45.352 45.829 -0.477 RESID 104 (L): H 8.521 8.521 8.693 -0.172 RESID 105 (G): N 107.496 107.496 111.726 -4.230 RESID 105 (G): CA 44.243 44.243 44.841 -0.598 RESID 105 (G): H 9.071 9.071 9.132 -0.061 RESID 106 (Q): N 118.792 118.792 124.260 -5.468 RESID 106 (Q): HA 6.052 6.052 5.616 0.436 RESID 106 (Q): CA 53.454 53.454 54.312 -0.858 RESID 106 (Q): CB 33.812 33.812 31.697 2.115 RESID 106 (Q): H 8.423 8.423 8.600 -0.177 RESID 107 (G): N 103.848 103.848 110.348 -6.500 RESID 107 (G): CA 45.456 45.456 44.392 1.064 RESID 107 (G): H 8.378 8.378 8.889 -0.511 RESID 108 (R): N 118.986 118.986 118.089 0.897 RESID 108 (R): HA 4.772 4.772 5.231 -0.459 RESID 108 (R): CA 56.495 56.495 55.456 1.039 RESID 108 (R): CB 29.601 29.601 30.558 -0.957 RESID 108 (R): H 9.003 9.003 8.572 0.431 RESID 109 (S): N 110.100 110.100 110.763 -0.663 RESID 109 (S): HA 4.560 4.560 3.532 1.028 RESID 109 (S): CA 55.715 55.715 56.312 -0.597 RESID 109 (S): CB 66.321 66.321 66.415 -0.094 RESID 109 (S): H 7.488 7.488 7.314 0.174 RESID 110 (K): N 123.195 123.195 122.694 0.501 RESID 110 (K): HA 3.260 3.260 3.759 -0.499 RESID 110 (K): CA 60.516 60.516 60.721 -0.205 RESID 110 (K): CB 31.386 31.386 32.099 -0.713 RESID 110 (K): H 8.591 8.591 7.993 0.598 RESID 111 (K): N 117.995 117.995 119.812 -1.817 RESID 111 (K): HA 3.710 3.710 4.014 -0.304 RESID 111 (K): CA 59.755 59.755 59.355 0.400 RESID 111 (K): CB 32.413 32.413 31.976 0.437 RESID 111 (K): H 8.041 8.041 8.008 0.033 RESID 112 (V): N 117.800 117.800 118.121 -0.321 RESID 112 (V): HA 3.577 3.577 3.595 -0.018 RESID 112 (V): CA 66.038 66.038 65.786 0.252 RESID 112 (V): CB 32.084 32.084 31.458 0.626 RESID 112 (V): H 7.336 7.336 7.888 -0.552 RESID 113 (A): N 121.915 121.915 121.648 0.267 RESID 113 (A): HA 3.643 3.643 4.032 -0.389 RESID 113 (A): CA 55.665 55.665 55.443 0.222 RESID 113 (A): CB 18.194 18.194 18.381 -0.187 RESID 113 (A): H 7.863 7.863 8.472 -0.609 RESID 114 (R): N 117.110 117.110 119.208 -2.098 RESID 114 (R): HA 3.678 3.678 4.094 -0.416 RESID 114 (R): CA 60.340 60.340 59.448 0.892 RESID 114 (R): CB 30.525 30.525 30.178 0.347 RESID 114 (R): H 7.996 7.996 7.992 0.004 RESID 115 (I): N 119.448 119.448 120.411 -0.963 RESID 115 (I): HA 3.541 3.541 3.685 -0.144 RESID 115 (I): CA 64.389 64.389 65.282 -0.893 RESID 115 (I): CB 37.890 37.890 37.830 0.060 RESID 115 (I): H 7.359 7.359 8.143 -0.784 RESID 116 (E): N 120.002 120.002 118.921 1.081 RESID 116 (E): HA 4.226 4.226 3.965 0.261 RESID 116 (E): CA 58.472 58.472 59.758 -1.286 RESID 116 (E): CB 29.371 29.371 29.050 0.321 RESID 116 (E): H 8.441 8.441 8.436 0.005 RESID 117 (A): N 126.793 126.793 121.736 5.057 RESID 117 (A): HA 3.816 3.816 4.309 -0.493 RESID 117 (A): CA 55.569 55.569 55.020 0.549 RESID 117 (A): CB 17.593 17.593 18.477 -0.883 RESID 117 (A): H 8.488 8.488 8.130 0.358 RESID 118 (A): N 118.014 118.014 120.213 -2.199 RESID 118 (A): HA 3.929 3.929 4.160 -0.231 RESID 118 (A): CA 54.789 54.789 54.622 0.167 RESID 118 (A): CB 17.480 17.480 18.483 -1.003 RESID 118 (A): H 8.215 8.215 7.978 0.237 RESID 119 (A): N 119.217 119.217 121.526 -2.309 RESID 119 (A): HA 3.851 3.851 3.974 -0.123 RESID 119 (A): CA 55.400 55.400 55.410 -0.010 RESID 119 (A): CB 18.510 18.510 18.073 0.437 RESID 119 (A): H 8.289 8.289 8.108 0.181 RESID 120 (T): N 116.263 116.263 114.951 1.312 RESID 120 (T): HA 3.734 3.734 3.861 -0.127 RESID 120 (T): CA 66.564 66.564 66.683 -0.119 RESID 120 (T): CB 68.361 68.361 68.722 -0.361 RESID 120 (T): H 8.190 8.190 7.524 0.666 RESID 121 (A): N 125.118 125.118 123.610 1.508 RESID 121 (A): HA 2.482 2.482 2.323 0.159 RESID 121 (A): CA 54.697 54.697 54.204 0.493 RESID 121 (A): CB 18.985 18.985 17.753 1.232 RESID 121 (A): H 7.865 7.865 7.102 0.763 RESID 122 (L): N 118.442 118.442 118.573 -0.131 RESID 122 (L): HA 3.724 3.724 4.029 -0.305 RESID 122 (L): CA 57.918 57.918 57.779 0.139 RESID 122 (L): CB 42.013 42.013 41.616 0.397 RESID 122 (L): H 8.483 8.483 8.006 0.477 RESID 123 (R): N 116.297 116.297 117.443 -1.146 RESID 123 (R): HA 4.044 4.044 4.462 -0.418 RESID 123 (R): CA 58.671 58.671 58.301 0.370 RESID 123 (R): CB 30.166 30.166 29.724 0.442 RESID 123 (R): H 7.509 7.509 7.690 -0.181 RESID 124 (S): N 113.838 113.838 113.414 0.424 RESID 124 (S): HA 4.275 4.275 4.225 0.050 RESID 124 (S): CA 60.327 60.327 60.314 0.013 RESID 124 (S): CB 63.919 63.919 63.250 0.669 RESID 124 (S): H 7.446 7.446 7.461 -0.015 RESID 125 (F): N 120.535 120.535 119.703 0.832 RESID 125 (F): HA 4.525 4.525 4.422 0.103 RESID 125 (F): CA 58.152 58.152 59.938 -1.786 RESID 125 (F): CB 39.241 39.241 39.698 -0.457 RESID 125 (F): H 7.629 7.629 7.309 0.320 RESID 126 (I): N 120.901 120.901 117.302 3.599 RESID 126 (I): HA 3.994 3.994 4.438 -0.444 RESID 126 (I): CA 61.870 61.870 59.842 2.028 RESID 126 (I): CB 38.626 38.626 39.533 -0.908 RESID 126 (I): H 7.917 7.917 8.014 -0.097 RESID 127 (Q): HA 4.187 4.187 4.566 -0.379 RESID 127 (Q): CA 56.224 56.224 55.279 0.945 RESID 127 (Q): CB 29.054 29.054 29.902 -0.848 RESID 127 (Q): H 8.264 8.264 8.254 0.010 RESID 128 (F): HA 4.685 4.685 4.676 0.009 RESID 128 (F): CA 57.534 57.534 56.759 0.775 RESID 128 (F): CB 39.673 39.673 39.629 0.044 RESID 128 (F): H 8.071 8.071 8.558 -0.487 RESID 129 (K): HA 4.188 4.188 4.291 -0.103 RESID 129 (K): CA 56.604 56.604 56.250 0.354 RESID 129 (K): CB 32.936 32.936 30.500 2.437 RESID 129 (K): H 8.072 8.072 8.609 -0.537 RESID 130 (D): N 121.605 121.605 122.624 -1.019 RESID 130 (D): HA 4.458 4.458 4.627 -0.169 RESID 130 (D): CA 54.723 54.723 54.496 0.227 RESID 130 (D): CB 40.968 40.968 41.424 -0.456 RESID 130 (D): H 8.335 8.335 8.366 -0.031 RESID 131 (G): N 108.666 108.666 109.662 -0.996 RESID 131 (G): CA 45.471 45.471 45.499 -0.028 RESID 131 (G): H 8.197 8.197 8.524 -0.327 RESID 132 (A): N 123.461 123.461 122.041 1.420 RESID 132 (A): HA 4.279 4.279 4.478 -0.199 RESID 132 (A): CA 52.339 52.339 51.700 0.639 RESID 132 (A): CB 19.520 19.520 20.510 -0.990 RESID 132 (A): H 7.984 7.984 8.165 -0.181 RESID 133 (V): N 118.946 118.946 121.222 -2.276 RESID 133 (V): HA 3.983 3.983 4.193 -0.210 RESID 133 (V): CA 62.233 62.233 61.964 0.269 RESID 133 (V): CB 32.664 32.664 31.455 1.209 RESID 133 (V): H 7.983 7.983 8.592 -0.609 RESID 134 (L): N 125.915 125.915 124.184 1.731 RESID 134 (L): HA 4.307 4.307 4.366 -0.059 RESID 134 (L): CA 54.774 54.774 54.636 0.138 RESID 134 (L): CB 42.328 42.328 40.465 1.863 RESID 134 (L): H 8.217 8.217 7.695 0.522 RESID 135 (S): N 117.832 117.832 120.952 -3.120 RESID 135 (S): HA 4.667 4.667 4.865 -0.198 RESID 135 (S): CA 56.095 56.095 56.208 -0.113 RESID 135 (S): CB 63.549 63.549 64.162 -0.613 RESID 135 (S): H 8.173 8.173 7.961 0.212 RESID 136 (P): HA 4.355 4.355 4.533 -0.178 RESID 136 (P): CA 63.091 63.091 63.040 0.051 RESID 136 (P): CB 31.996 31.996 31.678 0.318 RESID 137 (L): N 121.777 121.777 126.363 -4.586 RESID 137 (L): HA 4.271 4.271 4.424 -0.153 RESID 137 (L): CA 55.050 55.050 54.530 0.520 RESID 137 (L): CB 42.372 42.372 41.240 1.132 RESID 137 (L): H 8.120 8.120 8.433 -0.313 RESID 139 (P): HA 4.315 4.315 4.600 -0.285 RESID 139 (P): CA 63.811 63.811 62.638 1.173 RESID 139 (P): CB 32.027 32.027 31.645 0.382 N HA C CA CB H RESID 60 (P): ----- -0.067 ----- -0.377 1.048 ----- RESID 61 (Q): ----- -0.174 ----- 0.036 -0.995 ----- RESID 64 (N): -3.302 -0.064 ----- -0.786 -0.183 -0.269 RESID 65 (T): -0.526 -0.361 ----- -0.086 -0.851 -0.684 RESID 66 (V): 4.774 -0.808 ----- 1.233 0.761 -0.629 RESID 67 (A): -0.244 -0.064 ----- -0.164 -0.207 -0.026 RESID 68 (M): -0.806 -0.158 ----- 0.985 1.486 0.574 RESID 69 (L): 1.063 0.073 ----- -0.108 -0.836 -0.367 RESID 70 (N): 2.482 0.050 ----- -0.762 -0.186 0.290 RESID 71 (E): -1.675 -0.240 ----- 0.996 -0.078 -0.479 RESID 72 (L): -0.582 -0.043 ----- 0.118 0.474 -0.068 RESID 73 (R): 4.046 -0.010 ----- -0.479 0.641 0.284 RESID 74 (H): -0.473 -0.076 ----- 0.455 -0.411 0.209 RESID 75 (G): 3.598 ----- ----- 1.485 ----- -0.418 RESID 76 (L): 2.033 -0.762 ----- 1.146 -0.389 0.558 RESID 77 (I): -3.263 -0.195 ----- -0.691 0.709 0.375 RESID 78 (Y): -1.816 0.305 ----- -1.189 0.306 -0.228 RESID 79 (K): 1.718 ----- ----- ----- 0.095 0.370 RESID 80 (L): -3.015 -0.239 ----- 0.448 -0.170 -0.250 RESID 81 (E): 4.001 -0.029 ----- 0.032 ----- 0.149 RESID 82 (S): -5.984 -0.244 ----- 0.312 -1.331 -0.089 RESID 83 (Q): ----- 0.078 ----- 0.354 -0.941 ----- RESID 84 (T): 0.906 -0.056 ----- -0.195 0.378 -0.409 RESID 85 (G): 0.383 ----- ----- -0.261 ----- -0.076 RESID 86 (P): ----- -0.252 ----- 0.181 -0.728 ----- RESID 87 (V): ----- -0.391 ----- 1.775 -0.452 ----- RESID 88 (H): 3.897 -0.088 ----- -0.991 0.344 0.223 RESID 89 (A): 2.345 -0.080 ----- 0.317 -1.207 -0.288 RESID 90 (P): ----- -0.099 ----- 0.374 0.404 ----- RESID 91 (L): -2.416 -0.790 ----- -0.089 0.466 -0.230 RESID 92 (F): -0.433 -0.011 ----- 1.120 -0.742 -0.687 RESID 93 (T): -4.294 0.271 ----- -0.052 0.748 -0.525 RESID 94 (I): 1.499 0.409 ----- -1.724 1.409 0.028 RESID 95 (S): -3.207 0.552 ----- -2.074 2.901 0.345 RESID 96 (V): -7.183 -0.421 ----- 0.147 0.318 -0.328 RESID 97 (E): -1.190 0.252 ----- -0.418 -0.253 -0.298 RESID 98 (V): -1.435 -0.314 ----- -0.203 -0.275 -0.094 RESID 99 (D): 2.946 -0.091 ----- -0.553 -1.245 0.162 RESID 100 (G): 0.148 ----- ----- 0.378 ----- 0.132 RESID 101 (Q): -1.297 0.040 ----- -0.286 0.937 -0.333 RESID 102 (K): -3.849 -0.188 ----- 1.093 1.456 -0.237 RESID 103 (Y): -0.534 0.069 ----- 0.404 0.071 -0.454 RESID 104 (L): -2.355 0.081 ----- 0.507 -0.477 -0.172 RESID 105 (G): -4.230 ----- ----- -0.598 ----- -0.061 RESID 106 (Q): -5.468 0.436 ----- -0.858 2.115 -0.177 RESID 107 (G): -6.500 ----- ----- 1.064 ----- -0.511 RESID 108 (R): 0.897 -0.459 ----- 1.039 -0.957 0.431 RESID 109 (S): -0.663 1.028 ----- -0.597 -0.094 0.174 RESID 110 (K): 0.501 -0.499 ----- -0.205 -0.713 0.598 RESID 111 (K): -1.817 -0.304 ----- 0.400 0.437 0.033 RESID 112 (V): -0.321 -0.018 ----- 0.252 0.626 -0.552 RESID 113 (A): 0.267 -0.389 ----- 0.222 -0.187 -0.609 RESID 114 (R): -2.098 -0.416 ----- 0.892 0.347 0.004 RESID 115 (I): -0.963 -0.144 ----- -0.893 0.060 -0.784 RESID 116 (E): 1.081 0.261 ----- -1.286 0.321 0.005 RESID 117 (A): 5.057 -0.493 ----- 0.549 -0.883 0.358 RESID 118 (A): -2.199 -0.231 ----- 0.167 -1.003 0.237 RESID 119 (A): -2.309 -0.123 ----- -0.010 0.437 0.181 RESID 120 (T): 1.312 -0.127 ----- -0.119 -0.361 0.666 RESID 121 (A): 1.508 0.159 ----- 0.493 1.232 0.763 RESID 122 (L): -0.131 -0.305 ----- 0.139 0.397 0.477 RESID 123 (R): -1.146 -0.418 ----- 0.370 0.442 -0.181 RESID 124 (S): 0.424 0.050 ----- 0.013 0.669 -0.015 RESID 125 (F): 0.832 0.103 ----- -1.786 -0.457 0.320 RESID 126 (I): 3.599 -0.444 ----- 2.028 -0.908 -0.097 RESID 127 (Q): ----- -0.379 ----- 0.945 -0.848 0.010 RESID 128 (F): ----- 0.009 ----- 0.775 0.044 -0.487 RESID 129 (K): ----- -0.103 ----- 0.354 2.437 -0.537 RESID 130 (D): -1.019 -0.169 ----- 0.227 -0.456 -0.031 RESID 131 (G): -0.996 ----- ----- -0.028 ----- -0.327 RESID 132 (A): 1.420 -0.199 ----- 0.639 -0.990 -0.181 RESID 133 (V): -2.276 -0.210 ----- 0.269 1.209 -0.609 RESID 134 (L): 1.731 -0.059 ----- 0.138 1.863 0.522 RESID 135 (S): -3.120 -0.198 ----- -0.113 -0.613 0.212 RESID 136 (P): ----- -0.178 ----- 0.051 0.318 ----- RESID 137 (L): -4.586 -0.153 ----- 0.520 1.132 -0.313 RESID 139 (P): ----- -0.285 ----- 1.173 0.382 ----- DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 66 Average Difference: 0.534 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 83 Average Difference: 0.098 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.803 ppm Count: 77 Average Difference: -0.086 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 71 Average Difference: -0.169 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 69 Average Difference: 0.064 +/- 0.375 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.206 0.167 RESID 59 (I): CA 58.391 58.391 59.318 -0.927 RESID 59 (I): CB 38.566 38.566 37.922 0.644 RESID 60 (P): HA 4.361 4.361 4.342 0.019 RESID 60 (P): CA 63.120 63.120 63.056 0.064 RESID 60 (P): CB 32.137 32.137 32.199 -0.062 RESID 61 (Q): HA 4.468 4.468 4.265 0.203 RESID 61 (Q): CA 53.462 53.462 56.969 -3.507 RESID 61 (Q): CB 29.070 29.070 27.575 1.495 RESID 64 (N): N 112.666 112.666 122.529 -9.863 RESID 64 (N): HA 4.695 4.695 4.702 -0.007 RESID 64 (N): CA 51.708 51.708 52.757 -1.049 RESID 64 (N): CB 38.534 38.534 39.258 -0.724 RESID 64 (N): H 7.530 7.530 8.154 -0.624 RESID 65 (T): N 112.254 112.254 113.025 -0.771 RESID 65 (T): HA 3.693 3.693 4.047 -0.354 RESID 65 (T): CA 65.032 65.032 65.066 -0.034 RESID 65 (T): CB 67.649 67.649 68.545 -0.896 RESID 65 (T): H 7.961 7.961 8.656 -0.695 RESID 66 (V): N 122.266 122.266 122.933 -0.667 RESID 66 (V): HA 3.391 3.391 3.940 -0.549 RESID 66 (V): CA 65.741 65.741 66.118 -0.377 RESID 66 (V): CB 31.830 31.830 30.276 1.554 RESID 66 (V): H 7.051 7.051 7.878 -0.827 RESID 67 (A): N 122.426 122.426 121.719 0.707 RESID 67 (A): HA 4.050 4.050 4.074 -0.024 RESID 67 (A): CA 54.676 54.676 54.967 -0.291 RESID 67 (A): CB 18.280 18.280 18.296 -0.016 RESID 67 (A): H 7.571 7.571 7.645 -0.074 RESID 68 (M): N 117.336 117.336 118.052 -0.716 RESID 68 (M): HA 3.951 3.951 4.389 -0.438 RESID 68 (M): CA 58.956 58.956 57.762 1.194 RESID 68 (M): CB 33.342 33.342 31.814 1.528 RESID 68 (M): H 8.052 8.052 7.661 0.391 RESID 69 (L): N 120.553 120.553 119.749 0.804 RESID 69 (L): HA 3.979 3.979 3.969 0.010 RESID 69 (L): CA 57.932 57.932 57.925 0.007 RESID 69 (L): CB 40.890 40.890 41.687 -0.797 RESID 69 (L): H 8.300 8.300 8.799 -0.499 RESID 70 (N): N 116.388 116.388 114.633 1.755 RESID 70 (N): HA 4.609 4.609 4.704 -0.095 RESID 70 (N): CA 54.817 54.817 55.742 -0.925 RESID 70 (N): CB 38.505 38.505 38.843 -0.338 RESID 70 (N): H 7.953 7.953 7.742 0.211 RESID 71 (E): N 115.648 115.648 117.508 -1.860 RESID 71 (E): HA 4.039 4.039 4.265 -0.226 RESID 71 (E): CA 57.909 57.909 57.316 0.593 RESID 71 (E): CB 29.791 29.791 30.016 -0.225 RESID 71 (E): H 7.299 7.299 7.811 -0.512 RESID 72 (L): N 118.197 118.197 118.843 -0.646 RESID 72 (L): HA 4.158 4.158 4.278 -0.120 RESID 72 (L): CA 56.127 56.127 56.175 -0.048 RESID 72 (L): CB 43.514 43.514 43.078 0.436 RESID 72 (L): H 7.264 7.264 7.207 0.057 RESID 73 (R): N 120.223 120.223 115.502 4.721 RESID 73 (R): HA 4.490 4.490 4.539 -0.049 RESID 73 (R): CA 53.213 53.213 53.743 -0.530 RESID 73 (R): CB 32.939 32.939 33.114 -0.175 RESID 73 (R): H 8.130 8.130 8.050 0.080 RESID 74 (H): N 120.786 120.786 115.972 4.814 RESID 74 (H): HA 4.698 4.698 4.831 -0.133 RESID 74 (H): CA 55.596 55.596 54.298 1.298 RESID 74 (H): CB 30.711 30.711 32.178 -1.467 RESID 74 (H): H 8.384 8.384 7.775 0.609 RESID 75 (G): N 110.040 110.040 107.671 2.369 RESID 75 (G): CA 46.436 46.436 44.996 1.440 RESID 75 (G): H 8.443 8.443 8.882 -0.439 RESID 76 (L): N 119.337 119.337 117.192 2.145 RESID 76 (L): HA 4.167 4.167 4.869 -0.702 RESID 76 (L): CA 55.160 55.160 53.759 1.401 RESID 76 (L): CB 41.859 41.859 41.981 -0.122 RESID 76 (L): H 8.004 8.004 7.470 0.534 RESID 77 (I): N 121.552 121.552 124.709 -3.157 RESID 77 (I): HA 4.211 4.211 4.285 -0.074 RESID 77 (I): CA 59.758 59.758 60.733 -0.975 RESID 77 (I): CB 39.896 39.896 38.531 1.365 RESID 77 (I): H 8.219 8.219 7.938 0.281 RESID 78 (Y): N 127.812 127.812 129.732 -1.920 RESID 78 (Y): HA 5.079 5.079 4.780 0.299 RESID 78 (Y): CA 56.890 56.890 57.630 -0.740 RESID 78 (Y): CB 38.574 38.574 38.148 0.426 RESID 78 (Y): H 8.660 8.660 8.839 -0.179 RESID 79 (K): N 125.857 125.857 123.578 2.279 RESID 79 (K): CB 35.505 35.505 35.371 0.134 RESID 79 (K): H 9.271 9.271 8.804 0.467 RESID 80 (L): N 125.551 125.551 129.437 -3.886 RESID 80 (L): HA 4.441 4.441 4.623 -0.182 RESID 80 (L): CA 55.114 55.114 55.123 -0.009 RESID 80 (L): CB 41.248 41.248 41.507 -0.259 RESID 80 (L): H 8.721 8.721 8.975 -0.254 RESID 81 (E): N 130.089 130.089 125.985 4.104 RESID 81 (E): HA 4.251 4.251 4.347 -0.096 RESID 81 (E): CA 57.379 57.379 57.153 0.226 RESID 81 (E): H 9.050 9.050 8.816 0.234 RESID 82 (S): N 107.868 107.868 116.004 -8.136 RESID 82 (S): HA 4.488 4.488 4.644 -0.156 RESID 82 (S): CA 57.958 57.958 57.732 0.226 RESID 82 (S): CB 64.920 64.920 66.398 -1.478 RESID 82 (S): H 7.612 7.612 7.747 -0.135 RESID 83 (Q): HA 4.868 4.868 4.999 -0.131 RESID 83 (Q): CA 55.060 55.060 55.187 -0.127 RESID 83 (Q): CB 30.969 30.969 31.558 -0.589 RESID 84 (T): N 116.989 116.989 117.984 -0.995 RESID 84 (T): HA 4.667 4.667 4.713 -0.046 RESID 84 (T): CA 59.866 59.866 61.146 -1.280 RESID 84 (T): CB 71.445 71.445 71.231 0.214 RESID 84 (T): H 8.478 8.478 8.463 0.015 RESID 85 (G): N 107.727 107.727 107.727 0.000 RESID 85 (G): CA 43.945 43.945 44.716 -0.771 RESID 85 (G): H 8.222 8.222 8.128 0.094 RESID 86 (P): HA 4.396 4.396 4.591 -0.195 RESID 86 (P): CA 62.094 62.094 61.903 0.191 RESID 86 (P): CB 32.248 32.248 32.730 -0.482 RESID 87 (V): HA 3.575 3.575 3.924 -0.349 RESID 87 (V): CA 65.301 65.301 64.183 1.117 RESID 87 (V): CB 31.626 31.626 31.655 -0.029 RESID 88 (H): N 121.893 121.893 118.023 3.870 RESID 88 (H): HA 4.546 4.546 4.605 -0.059 RESID 88 (H): CA 56.088 56.088 57.245 -1.157 RESID 88 (H): CB 30.488 30.488 30.276 0.212 RESID 88 (H): H 8.350 8.350 8.245 0.105 RESID 89 (A): N 124.247 124.247 122.773 1.474 RESID 89 (A): HA 4.513 4.513 4.606 -0.093 RESID 89 (A): CA 50.759 50.759 49.972 0.787 RESID 89 (A): CB 18.473 18.473 19.701 -1.228 RESID 89 (A): H 7.248 7.248 7.406 -0.158 RESID 90 (P): HA 4.316 4.316 4.514 -0.198 RESID 90 (P): CA 62.981 62.981 62.304 0.677 RESID 90 (P): CB 32.934 32.934 32.779 0.155 RESID 91 (L): N 119.038 119.038 123.956 -4.918 RESID 91 (L): HA 4.394 4.394 5.213 -0.819 RESID 91 (L): CA 53.586 53.586 53.896 -0.310 RESID 91 (L): CB 44.063 44.063 44.531 -0.468 RESID 91 (L): H 8.351 8.351 8.248 0.103 RESID 92 (F): N 126.372 126.372 125.859 0.513 RESID 92 (F): HA 4.876 4.876 4.982 -0.106 RESID 92 (F): CA 57.788 57.788 56.205 1.583 RESID 92 (F): CB 40.971 40.971 42.295 -1.324 RESID 92 (F): H 9.079 9.079 9.705 -0.626 RESID 93 (T): N 117.069 117.069 121.008 -3.939 RESID 93 (T): HA 5.264 5.264 5.030 0.234 RESID 93 (T): CA 62.174 62.174 62.132 0.042 RESID 93 (T): CB 69.926 69.926 69.317 0.609 RESID 93 (T): H 8.607 8.607 9.223 -0.616 RESID 94 (I): N 130.160 130.160 129.090 1.070 RESID 94 (I): HA 5.190 5.190 4.688 0.502 RESID 94 (I): CA 57.756 57.756 59.328 -1.572 RESID 94 (I): CB 40.495 40.495 39.259 1.236 RESID 94 (I): H 9.322 9.322 9.349 -0.027 RESID 95 (S): N 119.865 119.865 123.839 -3.974 RESID 95 (S): HA 5.880 5.880 5.181 0.699 RESID 95 (S): CA 54.841 54.841 56.191 -1.350 RESID 95 (S): CB 67.727 67.727 64.247 3.480 RESID 95 (S): H 9.673 9.673 9.317 0.356 RESID 96 (V): N 118.215 118.215 125.273 -7.058 RESID 96 (V): HA 4.568 4.568 5.131 -0.563 RESID 96 (V): CA 59.809 59.809 59.603 0.205 RESID 96 (V): CB 35.493 35.493 35.565 -0.072 RESID 96 (V): H 8.877 8.877 9.070 -0.193 RESID 97 (E): N 128.740 128.740 129.772 -1.032 RESID 97 (E): HA 5.192 5.192 4.876 0.316 RESID 97 (E): CA 54.513 54.513 55.283 -0.770 RESID 97 (E): CB 31.012 31.012 31.085 -0.073 RESID 97 (E): H 7.845 7.845 8.101 -0.256 RESID 98 (V): N 125.354 125.354 126.954 -1.600 RESID 98 (V): HA 4.208 4.208 4.480 -0.272 RESID 98 (V): CA 61.218 61.218 60.852 0.366 RESID 98 (V): CB 34.395 34.395 34.567 -0.172 RESID 98 (V): H 8.995 8.995 9.078 -0.083 RESID 99 (D): N 129.856 129.856 126.901 2.955 RESID 99 (D): HA 4.228 4.228 4.269 -0.041 RESID 99 (D): CA 55.141 55.141 55.519 -0.378 RESID 99 (D): CB 39.108 39.108 40.721 -1.613 RESID 99 (D): H 9.451 9.451 9.214 0.237 RESID 100 (G): N 103.064 103.064 103.565 -0.501 RESID 100 (G): CA 45.400 45.400 45.113 0.287 RESID 100 (G): H 8.645 8.645 8.451 0.194 RESID 101 (Q): N 119.911 119.911 121.748 -1.837 RESID 101 (Q): HA 4.412 4.412 4.263 0.149 RESID 101 (Q): CA 53.539 53.539 54.232 -0.693 RESID 101 (Q): CB 31.147 31.147 29.644 1.503 RESID 101 (Q): H 7.647 7.647 7.898 -0.251 RESID 102 (K): N 122.685 122.685 126.326 -3.641 RESID 102 (K): HA 4.456 4.456 4.630 -0.174 RESID 102 (K): CA 56.222 56.222 55.057 1.165 RESID 102 (K): CB 34.054 34.054 32.456 1.598 RESID 102 (K): H 8.211 8.211 8.448 -0.237 RESID 103 (Y): N 125.300 125.300 125.823 -0.523 RESID 103 (Y): HA 4.625 4.625 4.500 0.125 RESID 103 (Y): CA 57.718 57.718 57.425 0.293 RESID 103 (Y): CB 40.248 40.248 39.781 0.467 RESID 103 (Y): H 8.806 8.806 9.138 -0.332 RESID 104 (L): N 121.590 121.590 124.392 -2.802 RESID 104 (L): HA 5.330 5.330 5.138 0.192 RESID 104 (L): CA 54.086 54.086 53.718 0.368 RESID 104 (L): CB 45.352 45.352 45.535 -0.183 RESID 104 (L): H 8.521 8.521 8.785 -0.264 RESID 105 (G): N 107.496 107.496 112.460 -4.964 RESID 105 (G): CA 44.243 44.243 44.772 -0.529 RESID 105 (G): H 9.071 9.071 9.280 -0.209 RESID 106 (Q): N 118.792 118.792 124.674 -5.882 RESID 106 (Q): HA 6.052 6.052 5.655 0.397 RESID 106 (Q): CA 53.454 53.454 54.100 -0.646 RESID 106 (Q): CB 33.812 33.812 31.996 1.816 RESID 106 (Q): H 8.423 8.423 8.584 -0.161 RESID 107 (G): N 103.848 103.848 109.314 -5.466 RESID 107 (G): CA 45.456 45.456 44.610 0.846 RESID 107 (G): H 8.378 8.378 8.890 -0.512 RESID 108 (R): N 118.986 118.986 117.928 1.058 RESID 108 (R): HA 4.772 4.772 5.028 -0.256 RESID 108 (R): CA 56.495 56.495 55.565 0.930 RESID 108 (R): CB 29.601 29.601 30.545 -0.944 RESID 108 (R): H 9.003 9.003 8.595 0.408 RESID 109 (S): N 110.100 110.100 111.998 -1.898 RESID 109 (S): HA 4.560 4.560 3.280 1.280 RESID 109 (S): CA 55.715 55.715 56.546 -0.831 RESID 109 (S): CB 66.321 66.321 66.002 0.319 RESID 109 (S): H 7.488 7.488 7.357 0.131 RESID 110 (K): N 123.195 123.195 124.258 -1.063 RESID 110 (K): HA 3.260 3.260 3.775 -0.515 RESID 110 (K): CA 60.516 60.516 61.156 -0.640 RESID 110 (K): CB 31.386 31.386 32.201 -0.815 RESID 110 (K): H 8.591 8.591 8.165 0.426 RESID 111 (K): N 117.995 117.995 120.331 -2.336 RESID 111 (K): HA 3.710 3.710 3.912 -0.202 RESID 111 (K): CA 59.755 59.755 59.913 -0.159 RESID 111 (K): CB 32.413 32.413 31.772 0.641 RESID 111 (K): H 8.041 8.041 8.099 -0.058 RESID 112 (V): N 117.800 117.800 118.236 -0.436 RESID 112 (V): HA 3.577 3.577 3.638 -0.061 RESID 112 (V): CA 66.038 66.038 65.616 0.422 RESID 112 (V): CB 32.084 32.084 31.504 0.580 RESID 112 (V): H 7.336 7.336 7.832 -0.496 RESID 113 (A): N 121.915 121.915 122.172 -0.257 RESID 113 (A): HA 3.643 3.643 3.982 -0.339 RESID 113 (A): CA 55.665 55.665 55.520 0.145 RESID 113 (A): CB 18.194 18.194 18.370 -0.176 RESID 113 (A): H 7.863 7.863 8.533 -0.670 RESID 114 (R): N 117.110 117.110 118.921 -1.811 RESID 114 (R): HA 3.678 3.678 4.122 -0.444 RESID 114 (R): CA 60.340 60.340 59.465 0.875 RESID 114 (R): CB 30.525 30.525 30.227 0.298 RESID 114 (R): H 7.996 7.996 8.077 -0.081 RESID 115 (I): N 119.448 119.448 120.695 -1.247 RESID 115 (I): HA 3.541 3.541 3.714 -0.173 RESID 115 (I): CA 64.389 64.389 65.231 -0.842 RESID 115 (I): CB 37.890 37.890 37.875 0.015 RESID 115 (I): H 7.359 7.359 7.780 -0.421 RESID 116 (E): N 120.002 120.002 119.076 0.926 RESID 116 (E): HA 4.226 4.226 3.966 0.260 RESID 116 (E): CA 58.472 58.472 59.647 -1.175 RESID 116 (E): CB 29.371 29.371 28.904 0.467 RESID 116 (E): H 8.441 8.441 8.609 -0.168 RESID 117 (A): N 126.793 126.793 122.145 4.648 RESID 117 (A): HA 3.816 3.816 4.261 -0.445 RESID 117 (A): CA 55.569 55.569 55.191 0.378 RESID 117 (A): CB 17.593 17.593 18.488 -0.895 RESID 117 (A): H 8.488 8.488 8.389 0.099 RESID 118 (A): N 118.014 118.014 120.424 -2.410 RESID 118 (A): HA 3.929 3.929 4.061 -0.132 RESID 118 (A): CA 54.789 54.789 54.827 -0.037 RESID 118 (A): CB 17.480 17.480 18.631 -1.151 RESID 118 (A): H 8.215 8.215 8.038 0.177 RESID 119 (A): N 119.217 119.217 121.120 -1.903 RESID 119 (A): HA 3.851 3.851 4.078 -0.227 RESID 119 (A): CA 55.400 55.400 55.093 0.307 RESID 119 (A): CB 18.510 18.510 18.261 0.249 RESID 119 (A): H 8.289 8.289 8.488 -0.199 RESID 120 (T): N 116.263 116.263 116.633 -0.370 RESID 120 (T): HA 3.734 3.734 3.885 -0.151 RESID 120 (T): CA 66.564 66.564 66.743 -0.178 RESID 120 (T): CB 68.361 68.361 68.575 -0.214 RESID 120 (T): H 8.190 8.190 7.944 0.246 RESID 121 (A): N 125.118 125.118 123.528 1.590 RESID 121 (A): HA 2.482 2.482 2.015 0.467 RESID 121 (A): CA 54.697 54.697 54.047 0.650 RESID 121 (A): CB 18.985 18.985 17.620 1.365 RESID 121 (A): H 7.865 7.865 7.155 0.710 RESID 122 (L): N 118.442 118.442 118.218 0.224 RESID 122 (L): HA 3.724 3.724 3.977 -0.253 RESID 122 (L): CA 57.918 57.918 57.692 0.226 RESID 122 (L): CB 42.013 42.013 41.621 0.392 RESID 122 (L): H 8.483 8.483 8.280 0.203 RESID 123 (R): N 116.297 116.297 115.531 0.766 RESID 123 (R): HA 4.044 4.044 4.365 -0.321 RESID 123 (R): CA 58.671 58.671 58.046 0.625 RESID 123 (R): CB 30.166 30.166 29.855 0.311 RESID 123 (R): H 7.509 7.509 7.970 -0.461 RESID 124 (S): N 113.838 113.838 113.653 0.185 RESID 124 (S): HA 4.275 4.275 4.390 -0.115 RESID 124 (S): CA 60.327 60.327 59.926 0.401 RESID 124 (S): CB 63.919 63.919 63.617 0.302 RESID 124 (S): H 7.446 7.446 7.468 -0.022 RESID 125 (F): N 120.535 120.535 119.643 0.892 RESID 125 (F): HA 4.525 4.525 4.379 0.146 RESID 125 (F): CA 58.152 58.152 59.851 -1.699 RESID 125 (F): CB 39.241 39.241 39.490 -0.249 RESID 125 (F): H 7.629 7.629 7.131 0.498 RESID 126 (I): N 120.901 120.901 115.295 5.606 RESID 126 (I): HA 3.994 3.994 4.465 -0.471 RESID 126 (I): CA 61.870 61.870 59.584 2.286 RESID 126 (I): CB 38.626 38.626 40.227 -1.601 RESID 126 (I): H 7.917 7.917 8.129 -0.212 RESID 127 (Q): HA 4.187 4.187 4.566 -0.379 RESID 127 (Q): CA 56.224 56.224 55.177 1.047 RESID 127 (Q): CB 29.054 29.054 32.097 -3.043 RESID 127 (Q): H 8.264 8.264 8.341 -0.077 RESID 128 (F): HA 4.685 4.685 4.842 -0.157 RESID 128 (F): CA 57.534 57.534 58.601 -1.067 RESID 128 (F): CB 39.673 39.673 39.889 -0.216 RESID 128 (F): H 8.071 8.071 8.488 -0.417 RESID 129 (K): HA 4.188 4.188 4.344 -0.156 RESID 129 (K): CA 56.604 56.604 55.825 0.779 RESID 129 (K): CB 32.936 32.936 34.779 -1.843 RESID 129 (K): H 8.072 8.072 7.494 0.578 RESID 130 (D): N 121.605 121.605 119.341 2.264 RESID 130 (D): HA 4.458 4.458 4.452 0.006 RESID 130 (D): CA 54.723 54.723 54.875 -0.152 RESID 130 (D): CB 40.968 40.968 40.809 0.158 RESID 130 (D): H 8.335 8.335 8.522 -0.187 RESID 131 (G): N 108.666 108.666 107.647 1.019 RESID 131 (G): CA 45.471 45.471 44.813 0.658 RESID 131 (G): H 8.197 8.197 8.047 0.150 RESID 132 (A): N 123.461 123.461 123.614 -0.153 RESID 132 (A): HA 4.279 4.279 4.201 0.078 RESID 132 (A): CA 52.339 52.339 52.183 0.156 RESID 132 (A): CB 19.520 19.520 19.790 -0.270 RESID 132 (A): H 7.984 7.984 8.686 -0.702 RESID 133 (V): N 118.946 118.946 119.279 -0.333 RESID 133 (V): HA 3.983 3.983 3.837 0.146 RESID 133 (V): CA 62.233 62.233 62.610 -0.377 RESID 133 (V): CB 32.664 32.664 30.868 1.796 RESID 133 (V): H 7.983 7.983 8.268 -0.285 RESID 134 (L): N 125.915 125.915 123.369 2.546 RESID 134 (L): HA 4.307 4.307 4.682 -0.375 RESID 134 (L): CA 54.774 54.774 54.434 0.340 RESID 134 (L): CB 42.328 42.328 42.757 -0.429 RESID 134 (L): H 8.217 8.217 8.037 0.180 RESID 135 (S): N 117.832 117.832 122.526 -4.694 RESID 135 (S): HA 4.667 4.667 4.703 -0.036 RESID 135 (S): CA 56.095 56.095 55.952 0.144 RESID 135 (S): CB 63.549 63.549 63.951 -0.402 RESID 135 (S): H 8.173 8.173 8.645 -0.472 RESID 136 (P): HA 4.355 4.355 4.415 -0.060 RESID 136 (P): CA 63.091 63.091 63.361 -0.270 RESID 136 (P): CB 31.996 31.996 30.683 1.313 RESID 137 (L): N 121.777 121.777 126.215 -4.438 RESID 137 (L): HA 4.271 4.271 4.383 -0.112 RESID 137 (L): CA 55.050 55.050 54.822 0.228 RESID 137 (L): CB 42.372 42.372 41.646 0.726 RESID 137 (L): H 8.120 8.120 7.890 0.230 RESID 139 (P): HA 4.315 4.315 4.302 0.013 RESID 139 (P): CA 63.811 63.811 63.615 0.196 RESID 139 (P): CB 32.027 32.027 31.441 0.586 N HA C CA CB H RESID 60 (P): ----- 0.019 ----- 0.064 -0.062 ----- RESID 61 (Q): ----- 0.203 ----- -3.507 1.495 ----- RESID 64 (N): -9.863 -0.007 ----- -1.049 -0.724 -0.624 RESID 65 (T): -0.771 -0.354 ----- -0.034 -0.896 -0.695 RESID 66 (V): -0.667 -0.549 ----- -0.377 1.554 -0.827 RESID 67 (A): 0.707 -0.024 ----- -0.291 -0.016 -0.074 RESID 68 (M): -0.716 -0.438 ----- 1.194 1.528 0.391 RESID 69 (L): 0.804 0.010 ----- 0.007 -0.797 -0.499 RESID 70 (N): 1.755 -0.095 ----- -0.925 -0.338 0.211 RESID 71 (E): -1.860 -0.226 ----- 0.593 -0.225 -0.512 RESID 72 (L): -0.646 -0.120 ----- -0.048 0.436 0.057 RESID 73 (R): 4.721 -0.049 ----- -0.530 -0.175 0.080 RESID 74 (H): 4.814 -0.133 ----- 1.298 -1.467 0.609 RESID 75 (G): 2.369 ----- ----- 1.440 ----- -0.439 RESID 76 (L): 2.145 -0.702 ----- 1.401 -0.122 0.534 RESID 77 (I): -3.157 -0.074 ----- -0.975 1.365 0.281 RESID 78 (Y): -1.920 0.299 ----- -0.740 0.426 -0.179 RESID 79 (K): 2.279 ----- ----- ----- 0.134 0.467 RESID 80 (L): -3.886 -0.182 ----- -0.009 -0.259 -0.254 RESID 81 (E): 4.104 -0.096 ----- 0.226 ----- 0.234 RESID 82 (S): -8.136 -0.156 ----- 0.226 -1.478 -0.135 RESID 83 (Q): ----- -0.131 ----- -0.127 -0.589 ----- RESID 84 (T): -0.995 -0.046 ----- -1.280 0.214 0.015 RESID 85 (G): 0.000 ----- ----- -0.771 ----- 0.094 RESID 86 (P): ----- -0.195 ----- 0.191 -0.482 ----- RESID 87 (V): ----- -0.349 ----- 1.117 -0.029 ----- RESID 88 (H): 3.870 -0.059 ----- -1.157 0.212 0.105 RESID 89 (A): 1.474 -0.093 ----- 0.787 -1.228 -0.158 RESID 90 (P): ----- -0.198 ----- 0.677 0.155 ----- RESID 91 (L): -4.918 -0.819 ----- -0.310 -0.468 0.103 RESID 92 (F): 0.513 -0.106 ----- 1.583 -1.324 -0.626 RESID 93 (T): -3.939 0.234 ----- 0.042 0.609 -0.616 RESID 94 (I): 1.070 0.502 ----- -1.572 1.236 -0.027 RESID 95 (S): -3.974 0.699 ----- -1.350 3.480 0.356 RESID 96 (V): -7.058 -0.563 ----- 0.205 -0.072 -0.193 RESID 97 (E): -1.032 0.316 ----- -0.770 -0.073 -0.256 RESID 98 (V): -1.600 -0.272 ----- 0.366 -0.172 -0.083 RESID 99 (D): 2.955 -0.041 ----- -0.378 -1.613 0.237 RESID 100 (G): -0.501 ----- ----- 0.287 ----- 0.194 RESID 101 (Q): -1.837 0.149 ----- -0.693 1.503 -0.251 RESID 102 (K): -3.641 -0.174 ----- 1.165 1.598 -0.237 RESID 103 (Y): -0.523 0.125 ----- 0.293 0.467 -0.332 RESID 104 (L): -2.802 0.192 ----- 0.368 -0.183 -0.264 RESID 105 (G): -4.964 ----- ----- -0.529 ----- -0.209 RESID 106 (Q): -5.882 0.397 ----- -0.646 1.816 -0.161 RESID 107 (G): -5.466 ----- ----- 0.846 ----- -0.512 RESID 108 (R): 1.058 -0.256 ----- 0.930 -0.944 0.408 RESID 109 (S): -1.898 1.280 ----- -0.831 0.319 0.131 RESID 110 (K): -1.063 -0.515 ----- -0.640 -0.815 0.426 RESID 111 (K): -2.336 -0.202 ----- -0.159 0.641 -0.058 RESID 112 (V): -0.436 -0.061 ----- 0.422 0.580 -0.496 RESID 113 (A): -0.257 -0.339 ----- 0.145 -0.176 -0.670 RESID 114 (R): -1.811 -0.444 ----- 0.875 0.298 -0.081 RESID 115 (I): -1.247 -0.173 ----- -0.842 0.015 -0.421 RESID 116 (E): 0.926 0.260 ----- -1.175 0.467 -0.168 RESID 117 (A): 4.648 -0.445 ----- 0.378 -0.895 0.099 RESID 118 (A): -2.410 -0.132 ----- -0.037 -1.151 0.177 RESID 119 (A): -1.903 -0.227 ----- 0.307 0.249 -0.199 RESID 120 (T): -0.370 -0.151 ----- -0.178 -0.214 0.246 RESID 121 (A): 1.590 0.467 ----- 0.650 1.365 0.710 RESID 122 (L): 0.224 -0.253 ----- 0.226 0.392 0.203 RESID 123 (R): 0.766 -0.321 ----- 0.625 0.311 -0.461 RESID 124 (S): 0.185 -0.115 ----- 0.401 0.302 -0.022 RESID 125 (F): 0.892 0.146 ----- -1.699 -0.249 0.498 RESID 126 (I): 5.606 -0.471 ----- 2.286 -1.601 -0.212 RESID 127 (Q): ----- -0.379 ----- 1.047 -3.043 -0.077 RESID 128 (F): ----- -0.157 ----- -1.067 -0.216 -0.417 RESID 129 (K): ----- -0.156 ----- 0.779 -1.843 0.578 RESID 130 (D): 2.264 0.006 ----- -0.152 0.158 -0.187 RESID 131 (G): 1.019 ----- ----- 0.658 ----- 0.150 RESID 132 (A): -0.153 0.078 ----- 0.156 -0.270 -0.702 RESID 133 (V): -0.333 0.146 ----- -0.377 1.796 -0.285 RESID 134 (L): 2.546 -0.375 ----- 0.340 -0.429 0.180 RESID 135 (S): -4.694 -0.036 ----- 0.144 -0.402 -0.472 RESID 136 (P): ----- -0.060 ----- -0.270 1.313 ----- RESID 137 (L): -4.438 -0.112 ----- 0.228 0.726 0.230 RESID 139 (P): ----- 0.013 ----- 0.196 0.586 ----- DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 66 Average Difference: 0.739 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 83 Average Difference: 0.076 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 77 Average Difference: 0.016 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 1.022 ppm Count: 71 Average Difference: -0.047 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 69 Average Difference: 0.074 +/- 0.362 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.418 -0.045 RESID 59 (I): CA 58.391 58.391 58.644 -0.253 RESID 59 (I): CB 38.566 38.566 37.717 0.849 RESID 60 (P): HA 4.361 4.361 4.488 -0.127 RESID 60 (P): CA 63.120 63.120 62.971 0.149 RESID 60 (P): CB 32.137 32.137 31.444 0.694 RESID 61 (Q): HA 4.468 4.468 4.620 -0.152 RESID 61 (Q): CA 53.462 53.462 52.748 0.714 RESID 61 (Q): CB 29.070 29.070 29.900 -0.830 RESID 64 (N): N 112.666 112.666 113.448 -0.782 RESID 64 (N): HA 4.695 4.695 4.870 -0.175 RESID 64 (N): CA 51.708 51.708 51.976 -0.268 RESID 64 (N): CB 38.534 38.534 41.363 -2.829 RESID 64 (N): H 7.530 7.530 7.783 -0.253 RESID 65 (T): N 112.254 112.254 112.488 -0.234 RESID 65 (T): HA 3.693 3.693 4.155 -0.462 RESID 65 (T): CA 65.032 65.032 64.082 0.950 RESID 65 (T): CB 67.649 67.649 68.688 -1.039 RESID 65 (T): H 7.961 7.961 8.602 -0.641 RESID 66 (V): N 122.266 122.266 124.291 -2.025 RESID 66 (V): HA 3.391 3.391 3.937 -0.546 RESID 66 (V): CA 65.741 65.741 66.100 -0.360 RESID 66 (V): CB 31.830 31.830 31.076 0.754 RESID 66 (V): H 7.051 7.051 7.844 -0.793 RESID 67 (A): N 122.426 122.426 121.765 0.661 RESID 67 (A): HA 4.050 4.050 4.062 -0.012 RESID 67 (A): CA 54.676 54.676 55.170 -0.494 RESID 67 (A): CB 18.280 18.280 18.373 -0.093 RESID 67 (A): H 7.571 7.571 8.730 -1.159 RESID 68 (M): N 117.336 117.336 117.622 -0.286 RESID 68 (M): HA 3.951 3.951 4.388 -0.437 RESID 68 (M): CA 58.956 58.956 57.828 1.128 RESID 68 (M): CB 33.342 33.342 31.755 1.587 RESID 68 (M): H 8.052 8.052 7.485 0.567 RESID 69 (L): N 120.553 120.553 119.839 0.714 RESID 69 (L): HA 3.979 3.979 3.886 0.093 RESID 69 (L): CA 57.932 57.932 57.954 -0.022 RESID 69 (L): CB 40.890 40.890 41.553 -0.663 RESID 69 (L): H 8.300 8.300 8.556 -0.256 RESID 70 (N): N 116.388 116.388 114.751 1.637 RESID 70 (N): HA 4.609 4.609 4.502 0.107 RESID 70 (N): CA 54.817 54.817 56.106 -1.289 RESID 70 (N): CB 38.505 38.505 38.712 -0.206 RESID 70 (N): H 7.953 7.953 7.743 0.210 RESID 71 (E): N 115.648 115.648 117.266 -1.618 RESID 71 (E): HA 4.039 4.039 4.246 -0.207 RESID 71 (E): CA 57.909 57.909 57.173 0.736 RESID 71 (E): CB 29.791 29.791 29.895 -0.104 RESID 71 (E): H 7.299 7.299 7.645 -0.346 RESID 72 (L): N 118.197 118.197 118.331 -0.134 RESID 72 (L): HA 4.158 4.158 4.264 -0.106 RESID 72 (L): CA 56.127 56.127 55.639 0.488 RESID 72 (L): CB 43.514 43.514 43.381 0.133 RESID 72 (L): H 7.264 7.264 7.339 -0.075 RESID 73 (R): N 120.223 120.223 118.152 2.071 RESID 73 (R): HA 4.490 4.490 4.236 0.254 RESID 73 (R): CA 53.213 53.213 53.972 -0.759 RESID 73 (R): CB 32.939 32.939 31.623 1.316 RESID 73 (R): H 8.130 8.130 7.795 0.335 RESID 74 (H): N 120.786 120.786 124.436 -3.650 RESID 74 (H): HA 4.698 4.698 4.700 -0.002 RESID 74 (H): CA 55.596 55.596 55.586 0.010 RESID 74 (H): CB 30.711 30.711 30.496 0.215 RESID 74 (H): H 8.384 8.384 8.083 0.301 RESID 75 (G): N 110.040 110.040 108.062 1.978 RESID 75 (G): CA 46.436 46.436 44.734 1.702 RESID 75 (G): H 8.443 8.443 8.867 -0.424 RESID 76 (L): N 119.337 119.337 117.222 2.115 RESID 76 (L): HA 4.167 4.167 5.090 -0.923 RESID 76 (L): CA 55.160 55.160 53.182 1.978 RESID 76 (L): CB 41.859 41.859 42.525 -0.666 RESID 76 (L): H 8.004 8.004 7.497 0.507 RESID 77 (I): N 121.552 121.552 124.722 -3.170 RESID 77 (I): HA 4.211 4.211 4.418 -0.207 RESID 77 (I): CA 59.758 59.758 60.377 -0.619 RESID 77 (I): CB 39.896 39.896 39.479 0.417 RESID 77 (I): H 8.219 8.219 7.850 0.369 RESID 78 (Y): N 127.812 127.812 128.421 -0.609 RESID 78 (Y): HA 5.079 5.079 5.011 0.068 RESID 78 (Y): CA 56.890 56.890 57.546 -0.656 RESID 78 (Y): CB 38.574 38.574 39.245 -0.671 RESID 78 (Y): H 8.660 8.660 9.005 -0.345 RESID 79 (K): N 125.857 125.857 123.258 2.599 RESID 79 (K): CB 35.505 35.505 36.258 -0.753 RESID 79 (K): H 9.271 9.271 9.159 0.112 RESID 80 (L): N 125.551 125.551 127.432 -1.881 RESID 80 (L): HA 4.441 4.441 4.782 -0.341 RESID 80 (L): CA 55.114 55.114 54.429 0.685 RESID 80 (L): CB 41.248 41.248 41.702 -0.454 RESID 80 (L): H 8.721 8.721 8.872 -0.151 RESID 81 (E): N 130.089 130.089 125.927 4.162 RESID 81 (E): HA 4.251 4.251 4.393 -0.142 RESID 81 (E): CA 57.379 57.379 56.718 0.661 RESID 81 (E): H 9.050 9.050 9.065 -0.015 RESID 82 (S): N 107.868 107.868 114.101 -6.233 RESID 82 (S): HA 4.488 4.488 4.643 -0.155 RESID 82 (S): CA 57.958 57.958 57.864 0.094 RESID 82 (S): CB 64.920 64.920 66.054 -1.134 RESID 82 (S): H 7.612 7.612 7.666 -0.054 RESID 83 (Q): HA 4.868 4.868 4.990 -0.122 RESID 83 (Q): CA 55.060 55.060 54.590 0.470 RESID 83 (Q): CB 30.969 30.969 31.764 -0.795 RESID 84 (T): N 116.989 116.989 116.548 0.441 RESID 84 (T): HA 4.667 4.667 4.688 -0.021 RESID 84 (T): CA 59.866 59.866 60.801 -0.935 RESID 84 (T): CB 71.445 71.445 72.237 -0.792 RESID 84 (T): H 8.478 8.478 9.028 -0.550 RESID 85 (G): N 107.727 107.727 108.872 -1.145 RESID 85 (G): CA 43.945 43.945 44.605 -0.660 RESID 85 (G): H 8.222 8.222 8.092 0.130 RESID 86 (P): HA 4.396 4.396 4.631 -0.235 RESID 86 (P): CA 62.094 62.094 61.831 0.263 RESID 86 (P): CB 32.248 32.248 33.398 -1.151 RESID 87 (V): HA 3.575 3.575 3.961 -0.386 RESID 87 (V): CA 65.301 65.301 63.937 1.364 RESID 87 (V): CB 31.626 31.626 31.702 -0.076 RESID 88 (H): N 121.893 121.893 118.038 3.855 RESID 88 (H): HA 4.546 4.546 4.625 -0.079 RESID 88 (H): CA 56.088 56.088 57.195 -1.107 RESID 88 (H): CB 30.488 30.488 30.329 0.159 RESID 88 (H): H 8.350 8.350 8.224 0.126 RESID 89 (A): N 124.247 124.247 122.291 1.956 RESID 89 (A): HA 4.513 4.513 4.647 -0.134 RESID 89 (A): CA 50.759 50.759 50.151 0.608 RESID 89 (A): CB 18.473 18.473 19.699 -1.226 RESID 89 (A): H 7.248 7.248 7.525 -0.277 RESID 90 (P): HA 4.316 4.316 4.522 -0.206 RESID 90 (P): CA 62.981 62.981 62.533 0.448 RESID 90 (P): CB 32.934 32.934 32.522 0.412 RESID 91 (L): N 119.038 119.038 123.678 -4.640 RESID 91 (L): HA 4.394 4.394 5.073 -0.679 RESID 91 (L): CA 53.586 53.586 53.678 -0.092 RESID 91 (L): CB 44.063 44.063 43.069 0.994 RESID 91 (L): H 8.351 8.351 8.602 -0.251 RESID 92 (F): N 126.372 126.372 127.059 -0.687 RESID 92 (F): HA 4.876 4.876 4.856 0.020 RESID 92 (F): CA 57.788 57.788 56.744 1.044 RESID 92 (F): CB 40.971 40.971 41.525 -0.554 RESID 92 (F): H 9.079 9.079 9.811 -0.732 RESID 93 (T): N 117.069 117.069 121.156 -4.087 RESID 93 (T): HA 5.264 5.264 5.006 0.258 RESID 93 (T): CA 62.174 62.174 62.202 -0.028 RESID 93 (T): CB 69.926 69.926 69.329 0.597 RESID 93 (T): H 8.607 8.607 9.213 -0.606 RESID 94 (I): N 130.160 130.160 128.869 1.291 RESID 94 (I): HA 5.190 5.190 5.001 0.189 RESID 94 (I): CA 57.756 57.756 59.334 -1.578 RESID 94 (I): CB 40.495 40.495 39.227 1.268 RESID 94 (I): H 9.322 9.322 9.311 0.011 RESID 95 (S): N 119.865 119.865 123.115 -3.250 RESID 95 (S): HA 5.880 5.880 5.613 0.267 RESID 95 (S): CA 54.841 54.841 56.852 -2.011 RESID 95 (S): CB 67.727 67.727 65.860 1.867 RESID 95 (S): H 9.673 9.673 9.395 0.278 RESID 96 (V): N 118.215 118.215 123.116 -4.901 RESID 96 (V): HA 4.568 4.568 5.134 -0.566 RESID 96 (V): CA 59.809 59.809 59.395 0.414 RESID 96 (V): CB 35.493 35.493 35.700 -0.207 RESID 96 (V): H 8.877 8.877 9.088 -0.211 RESID 97 (E): N 128.740 128.740 129.695 -0.955 RESID 97 (E): HA 5.192 5.192 5.056 0.136 RESID 97 (E): CA 54.513 54.513 54.984 -0.471 RESID 97 (E): CB 31.012 31.012 30.983 0.029 RESID 97 (E): H 7.845 7.845 8.259 -0.414 RESID 98 (V): N 125.354 125.354 127.138 -1.784 RESID 98 (V): HA 4.208 4.208 4.466 -0.258 RESID 98 (V): CA 61.218 61.218 61.056 0.162 RESID 98 (V): CB 34.395 34.395 33.823 0.572 RESID 98 (V): H 8.995 8.995 9.074 -0.079 RESID 99 (D): N 129.856 129.856 127.130 2.726 RESID 99 (D): HA 4.228 4.228 4.280 -0.052 RESID 99 (D): CA 55.141 55.141 55.708 -0.567 RESID 99 (D): CB 39.108 39.108 40.750 -1.642 RESID 99 (D): H 9.451 9.451 9.370 0.081 RESID 100 (G): N 103.064 103.064 103.503 -0.439 RESID 100 (G): CA 45.400 45.400 44.944 0.456 RESID 100 (G): H 8.645 8.645 8.405 0.240 RESID 101 (Q): N 119.911 119.911 121.305 -1.394 RESID 101 (Q): HA 4.412 4.412 4.301 0.111 RESID 101 (Q): CA 53.539 53.539 54.148 -0.608 RESID 101 (Q): CB 31.147 31.147 29.795 1.352 RESID 101 (Q): H 7.647 7.647 7.788 -0.141 RESID 102 (K): N 122.685 122.685 125.740 -3.055 RESID 102 (K): HA 4.456 4.456 4.555 -0.099 RESID 102 (K): CA 56.222 56.222 55.085 1.137 RESID 102 (K): CB 34.054 34.054 32.057 1.997 RESID 102 (K): H 8.211 8.211 8.315 -0.104 RESID 103 (Y): N 125.300 125.300 125.040 0.260 RESID 103 (Y): HA 4.625 4.625 4.470 0.155 RESID 103 (Y): CA 57.718 57.718 57.599 0.119 RESID 103 (Y): CB 40.248 40.248 40.077 0.171 RESID 103 (Y): H 8.806 8.806 9.105 -0.299 RESID 104 (L): N 121.590 121.590 121.896 -0.306 RESID 104 (L): HA 5.330 5.330 5.154 0.176 RESID 104 (L): CA 54.086 54.086 53.867 0.219 RESID 104 (L): CB 45.352 45.352 45.683 -0.331 RESID 104 (L): H 8.521 8.521 8.576 -0.055 RESID 105 (G): N 107.496 107.496 114.602 -7.106 RESID 105 (G): CA 44.243 44.243 44.951 -0.708 RESID 105 (G): H 9.071 9.071 9.151 -0.080 RESID 106 (Q): N 118.792 118.792 123.975 -5.183 RESID 106 (Q): HA 6.052 6.052 5.590 0.462 RESID 106 (Q): CA 53.454 53.454 54.189 -0.735 RESID 106 (Q): CB 33.812 33.812 32.327 1.485 RESID 106 (Q): H 8.423 8.423 8.582 -0.159 RESID 107 (G): N 103.848 103.848 110.326 -6.478 RESID 107 (G): CA 45.456 45.456 44.882 0.575 RESID 107 (G): H 8.378 8.378 9.061 -0.683 RESID 108 (R): N 118.986 118.986 118.277 0.709 RESID 108 (R): HA 4.772 4.772 5.147 -0.375 RESID 108 (R): CA 56.495 56.495 55.603 0.892 RESID 108 (R): CB 29.601 29.601 30.519 -0.918 RESID 108 (R): H 9.003 9.003 8.573 0.430 RESID 109 (S): N 110.100 110.100 111.162 -1.062 RESID 109 (S): HA 4.560 4.560 3.567 0.993 RESID 109 (S): CA 55.715 55.715 56.608 -0.893 RESID 109 (S): CB 66.321 66.321 66.158 0.163 RESID 109 (S): H 7.488 7.488 7.206 0.282 RESID 110 (K): N 123.195 123.195 122.531 0.664 RESID 110 (K): HA 3.260 3.260 3.821 -0.561 RESID 110 (K): CA 60.516 60.516 60.267 0.249 RESID 110 (K): CB 31.386 31.386 32.110 -0.724 RESID 110 (K): H 8.591 8.591 8.113 0.478 RESID 111 (K): N 117.995 117.995 120.101 -2.106 RESID 111 (K): HA 3.710 3.710 3.966 -0.256 RESID 111 (K): CA 59.755 59.755 59.646 0.109 RESID 111 (K): CB 32.413 32.413 31.769 0.644 RESID 111 (K): H 8.041 8.041 8.062 -0.021 RESID 112 (V): N 117.800 117.800 118.326 -0.526 RESID 112 (V): HA 3.577 3.577 3.571 0.006 RESID 112 (V): CA 66.038 66.038 65.799 0.239 RESID 112 (V): CB 32.084 32.084 31.431 0.653 RESID 112 (V): H 7.336 7.336 7.929 -0.593 RESID 113 (A): N 121.915 121.915 121.611 0.304 RESID 113 (A): HA 3.643 3.643 3.985 -0.342 RESID 113 (A): CA 55.665 55.665 55.455 0.210 RESID 113 (A): CB 18.194 18.194 18.395 -0.201 RESID 113 (A): H 7.863 7.863 8.177 -0.314 RESID 114 (R): N 117.110 117.110 119.056 -1.946 RESID 114 (R): HA 3.678 3.678 4.063 -0.385 RESID 114 (R): CA 60.340 60.340 59.336 1.004 RESID 114 (R): CB 30.525 30.525 30.116 0.409 RESID 114 (R): H 7.996 7.996 7.934 0.062 RESID 115 (I): N 119.448 119.448 120.582 -1.134 RESID 115 (I): HA 3.541 3.541 3.700 -0.159 RESID 115 (I): CA 64.389 64.389 65.380 -0.991 RESID 115 (I): CB 37.890 37.890 37.937 -0.047 RESID 115 (I): H 7.359 7.359 8.256 -0.897 RESID 116 (E): N 120.002 120.002 119.000 1.002 RESID 116 (E): HA 4.226 4.226 3.957 0.269 RESID 116 (E): CA 58.472 58.472 59.735 -1.263 RESID 116 (E): CB 29.371 29.371 28.990 0.381 RESID 116 (E): H 8.441 8.441 8.639 -0.198 RESID 117 (A): N 126.793 126.793 121.972 4.821 RESID 117 (A): HA 3.816 3.816 4.255 -0.439 RESID 117 (A): CA 55.569 55.569 55.249 0.320 RESID 117 (A): CB 17.593 17.593 18.428 -0.835 RESID 117 (A): H 8.488 8.488 8.330 0.158 RESID 118 (A): N 118.014 118.014 120.628 -2.614 RESID 118 (A): HA 3.929 3.929 4.149 -0.220 RESID 118 (A): CA 54.789 54.789 54.772 0.017 RESID 118 (A): CB 17.480 17.480 18.468 -0.988 RESID 118 (A): H 8.215 8.215 7.804 0.411 RESID 119 (A): N 119.217 119.217 120.854 -1.637 RESID 119 (A): HA 3.851 3.851 4.036 -0.185 RESID 119 (A): CA 55.400 55.400 55.292 0.108 RESID 119 (A): CB 18.510 18.510 18.268 0.242 RESID 119 (A): H 8.289 8.289 8.502 -0.213 RESID 120 (T): N 116.263 116.263 115.123 1.140 RESID 120 (T): HA 3.734 3.734 3.906 -0.172 RESID 120 (T): CA 66.564 66.564 66.855 -0.291 RESID 120 (T): CB 68.361 68.361 68.531 -0.170 RESID 120 (T): H 8.190 8.190 7.673 0.517 RESID 121 (A): N 125.118 125.118 123.840 1.278 RESID 121 (A): HA 2.482 2.482 2.173 0.309 RESID 121 (A): CA 54.697 54.697 54.283 0.414 RESID 121 (A): CB 18.985 18.985 17.758 1.227 RESID 121 (A): H 7.865 7.865 7.213 0.652 RESID 122 (L): N 118.442 118.442 118.342 0.100 RESID 122 (L): HA 3.724 3.724 4.052 -0.328 RESID 122 (L): CA 57.918 57.918 57.841 0.077 RESID 122 (L): CB 42.013 42.013 41.517 0.496 RESID 122 (L): H 8.483 8.483 8.194 0.289 RESID 123 (R): N 116.297 116.297 116.247 0.050 RESID 123 (R): HA 4.044 4.044 4.506 -0.462 RESID 123 (R): CA 58.671 58.671 58.043 0.628 RESID 123 (R): CB 30.166 30.166 29.562 0.604 RESID 123 (R): H 7.509 7.509 7.578 -0.069 RESID 124 (S): N 113.838 113.838 113.531 0.307 RESID 124 (S): HA 4.275 4.275 4.240 0.035 RESID 124 (S): CA 60.327 60.327 60.172 0.155 RESID 124 (S): CB 63.919 63.919 63.584 0.335 RESID 124 (S): H 7.446 7.446 7.482 -0.036 RESID 125 (F): N 120.535 120.535 119.357 1.178 RESID 125 (F): HA 4.525 4.525 4.447 0.078 RESID 125 (F): CA 58.152 58.152 60.009 -1.857 RESID 125 (F): CB 39.241 39.241 39.894 -0.653 RESID 125 (F): H 7.629 7.629 7.340 0.289 RESID 126 (I): N 120.901 120.901 115.676 5.225 RESID 126 (I): HA 3.994 3.994 4.716 -0.722 RESID 126 (I): CA 61.870 61.870 59.612 2.258 RESID 126 (I): CB 38.626 38.626 40.745 -2.119 RESID 126 (I): H 7.917 7.917 8.482 -0.565 RESID 127 (Q): HA 4.187 4.187 4.555 -0.368 RESID 127 (Q): CA 56.224 56.224 55.108 1.116 RESID 127 (Q): CB 29.054 29.054 28.406 0.648 RESID 127 (Q): H 8.264 8.264 8.506 -0.242 RESID 128 (F): HA 4.685 4.685 4.594 0.091 RESID 128 (F): CA 57.534 57.534 57.318 0.216 RESID 128 (F): CB 39.673 39.673 40.450 -0.777 RESID 128 (F): H 8.071 8.071 8.020 0.051 RESID 129 (K): HA 4.188 4.188 4.006 0.182 RESID 129 (K): CA 56.604 56.604 57.397 -0.793 RESID 129 (K): CB 32.936 32.936 30.796 2.140 RESID 129 (K): H 8.072 8.072 8.617 -0.545 RESID 130 (D): N 121.605 121.605 119.367 2.238 RESID 130 (D): HA 4.458 4.458 4.647 -0.189 RESID 130 (D): CA 54.723 54.723 54.457 0.266 RESID 130 (D): CB 40.968 40.968 41.761 -0.793 RESID 130 (D): H 8.335 8.335 8.028 0.307 RESID 131 (G): N 108.666 108.666 108.193 0.473 RESID 131 (G): CA 45.471 45.471 45.007 0.464 RESID 131 (G): H 8.197 8.197 8.426 -0.229 RESID 132 (A): N 123.461 123.461 122.675 0.786 RESID 132 (A): HA 4.279 4.279 4.222 0.057 RESID 132 (A): CA 52.339 52.339 53.017 -0.677 RESID 132 (A): CB 19.520 19.520 19.496 0.024 RESID 132 (A): H 7.984 7.984 7.912 0.072 RESID 133 (V): N 118.946 118.946 118.049 0.897 RESID 133 (V): HA 3.983 3.983 4.329 -0.346 RESID 133 (V): CA 62.233 62.233 61.504 0.729 RESID 133 (V): CB 32.664 32.664 32.406 0.258 RESID 133 (V): H 7.983 7.983 8.159 -0.176 RESID 134 (L): N 125.915 125.915 122.932 2.983 RESID 134 (L): HA 4.307 4.307 4.780 -0.473 RESID 134 (L): CA 54.774 54.774 55.137 -0.363 RESID 134 (L): CB 42.328 42.328 42.154 0.174 RESID 134 (L): H 8.217 8.217 8.281 -0.064 RESID 135 (S): N 117.832 117.832 118.220 -0.388 RESID 135 (S): HA 4.667 4.667 4.756 -0.089 RESID 135 (S): CA 56.095 56.095 56.838 -0.743 RESID 135 (S): CB 63.549 63.549 63.866 -0.317 RESID 135 (S): H 8.173 8.173 7.741 0.432 RESID 136 (P): HA 4.355 4.355 4.463 -0.108 RESID 136 (P): CA 63.091 63.091 62.932 0.159 RESID 136 (P): CB 31.996 31.996 31.315 0.681 RESID 137 (L): N 121.777 121.777 121.336 0.441 RESID 137 (L): HA 4.271 4.271 4.746 -0.475 RESID 137 (L): CA 55.050 55.050 54.131 0.919 RESID 137 (L): CB 42.372 42.372 42.867 -0.495 RESID 137 (L): H 8.120 8.120 8.147 -0.027 RESID 139 (P): HA 4.315 4.315 4.528 -0.213 RESID 139 (P): CA 63.811 63.811 62.458 1.353 RESID 139 (P): CB 32.027 32.027 32.313 -0.286 N HA C CA CB H RESID 60 (P): ----- -0.127 ----- 0.149 0.694 ----- RESID 61 (Q): ----- -0.152 ----- 0.714 -0.830 ----- RESID 64 (N): -0.782 -0.175 ----- -0.268 -2.829 -0.253 RESID 65 (T): -0.234 -0.462 ----- 0.950 -1.039 -0.641 RESID 66 (V): -2.025 -0.546 ----- -0.360 0.754 -0.793 RESID 67 (A): 0.661 -0.012 ----- -0.494 -0.093 -1.159 RESID 68 (M): -0.286 -0.437 ----- 1.128 1.587 0.567 RESID 69 (L): 0.714 0.093 ----- -0.022 -0.663 -0.256 RESID 70 (N): 1.637 0.107 ----- -1.289 -0.206 0.210 RESID 71 (E): -1.618 -0.207 ----- 0.736 -0.104 -0.346 RESID 72 (L): -0.134 -0.106 ----- 0.488 0.133 -0.075 RESID 73 (R): 2.071 0.254 ----- -0.759 1.316 0.335 RESID 74 (H): -3.650 -0.002 ----- 0.010 0.215 0.301 RESID 75 (G): 1.978 ----- ----- 1.702 ----- -0.424 RESID 76 (L): 2.115 -0.923 ----- 1.978 -0.666 0.507 RESID 77 (I): -3.170 -0.207 ----- -0.619 0.417 0.369 RESID 78 (Y): -0.609 0.068 ----- -0.656 -0.671 -0.345 RESID 79 (K): 2.599 ----- ----- ----- -0.753 0.112 RESID 80 (L): -1.881 -0.341 ----- 0.685 -0.454 -0.151 RESID 81 (E): 4.162 -0.142 ----- 0.661 ----- -0.015 RESID 82 (S): -6.233 -0.155 ----- 0.094 -1.134 -0.054 RESID 83 (Q): ----- -0.122 ----- 0.470 -0.795 ----- RESID 84 (T): 0.441 -0.021 ----- -0.935 -0.792 -0.550 RESID 85 (G): -1.145 ----- ----- -0.660 ----- 0.130 RESID 86 (P): ----- -0.235 ----- 0.263 -1.151 ----- RESID 87 (V): ----- -0.386 ----- 1.364 -0.076 ----- RESID 88 (H): 3.855 -0.079 ----- -1.107 0.159 0.126 RESID 89 (A): 1.956 -0.134 ----- 0.608 -1.226 -0.277 RESID 90 (P): ----- -0.206 ----- 0.448 0.412 ----- RESID 91 (L): -4.640 -0.679 ----- -0.092 0.994 -0.251 RESID 92 (F): -0.687 0.020 ----- 1.044 -0.554 -0.732 RESID 93 (T): -4.087 0.258 ----- -0.028 0.597 -0.606 RESID 94 (I): 1.291 0.189 ----- -1.578 1.268 0.011 RESID 95 (S): -3.250 0.267 ----- -2.011 1.867 0.278 RESID 96 (V): -4.901 -0.566 ----- 0.414 -0.207 -0.211 RESID 97 (E): -0.955 0.136 ----- -0.471 0.029 -0.414 RESID 98 (V): -1.784 -0.258 ----- 0.162 0.572 -0.079 RESID 99 (D): 2.726 -0.052 ----- -0.567 -1.642 0.081 RESID 100 (G): -0.439 ----- ----- 0.456 ----- 0.240 RESID 101 (Q): -1.394 0.111 ----- -0.608 1.352 -0.141 RESID 102 (K): -3.055 -0.099 ----- 1.137 1.997 -0.104 RESID 103 (Y): 0.260 0.155 ----- 0.119 0.171 -0.299 RESID 104 (L): -0.306 0.176 ----- 0.219 -0.331 -0.055 RESID 105 (G): -7.106 ----- ----- -0.708 ----- -0.080 RESID 106 (Q): -5.183 0.462 ----- -0.735 1.485 -0.159 RESID 107 (G): -6.478 ----- ----- 0.575 ----- -0.683 RESID 108 (R): 0.709 -0.375 ----- 0.892 -0.918 0.430 RESID 109 (S): -1.062 0.993 ----- -0.893 0.163 0.282 RESID 110 (K): 0.664 -0.561 ----- 0.249 -0.724 0.478 RESID 111 (K): -2.106 -0.256 ----- 0.109 0.644 -0.021 RESID 112 (V): -0.526 0.006 ----- 0.239 0.653 -0.593 RESID 113 (A): 0.304 -0.342 ----- 0.210 -0.201 -0.314 RESID 114 (R): -1.946 -0.385 ----- 1.004 0.409 0.062 RESID 115 (I): -1.134 -0.159 ----- -0.991 -0.047 -0.897 RESID 116 (E): 1.002 0.269 ----- -1.263 0.381 -0.198 RESID 117 (A): 4.821 -0.439 ----- 0.320 -0.835 0.158 RESID 118 (A): -2.614 -0.220 ----- 0.017 -0.988 0.411 RESID 119 (A): -1.637 -0.185 ----- 0.108 0.242 -0.213 RESID 120 (T): 1.140 -0.172 ----- -0.291 -0.170 0.517 RESID 121 (A): 1.278 0.309 ----- 0.414 1.227 0.652 RESID 122 (L): 0.100 -0.328 ----- 0.077 0.496 0.289 RESID 123 (R): 0.050 -0.462 ----- 0.628 0.604 -0.069 RESID 124 (S): 0.307 0.035 ----- 0.155 0.335 -0.036 RESID 125 (F): 1.178 0.078 ----- -1.857 -0.653 0.289 RESID 126 (I): 5.225 -0.722 ----- 2.258 -2.119 -0.565 RESID 127 (Q): ----- -0.368 ----- 1.116 0.648 -0.242 RESID 128 (F): ----- 0.091 ----- 0.216 -0.777 0.051 RESID 129 (K): ----- 0.182 ----- -0.793 2.140 -0.545 RESID 130 (D): 2.238 -0.189 ----- 0.266 -0.793 0.307 RESID 131 (G): 0.473 ----- ----- 0.464 ----- -0.229 RESID 132 (A): 0.786 0.057 ----- -0.677 0.024 0.072 RESID 133 (V): 0.897 -0.346 ----- 0.729 0.258 -0.176 RESID 134 (L): 2.983 -0.473 ----- -0.363 0.174 -0.064 RESID 135 (S): -0.388 -0.089 ----- -0.743 -0.317 0.432 RESID 136 (P): ----- -0.108 ----- 0.159 0.681 ----- RESID 137 (L): 0.441 -0.475 ----- 0.919 -0.495 -0.027 RESID 139 (P): ----- -0.213 ----- 1.353 -0.286 ----- DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 66 Average Difference: 0.400 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 83 Average Difference: 0.118 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 77 Average Difference: -0.083 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.923 ppm Count: 71 Average Difference: -0.006 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 69 Average Difference: 0.082 +/- 0.379 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.636 -0.263 RESID 59 (I): CA 58.391 58.391 57.672 0.719 RESID 59 (I): CB 38.566 38.566 38.206 0.360 RESID 60 (P): HA 4.361 4.361 4.637 -0.276 RESID 60 (P): CA 63.120 63.120 62.618 0.501 RESID 60 (P): CB 32.137 32.137 31.981 0.156 RESID 61 (Q): HA 4.468 4.468 4.381 0.087 RESID 61 (Q): CA 53.462 53.462 57.376 -3.914 RESID 61 (Q): CB 29.070 29.070 26.782 2.288 RESID 64 (N): N 112.666 112.666 118.039 -5.373 RESID 64 (N): HA 4.695 4.695 4.652 0.043 RESID 64 (N): CA 51.708 51.708 53.013 -1.305 RESID 64 (N): CB 38.534 38.534 38.460 0.074 RESID 64 (N): H 7.530 7.530 7.680 -0.150 RESID 65 (T): N 112.254 112.254 114.299 -2.045 RESID 65 (T): HA 3.693 3.693 4.006 -0.313 RESID 65 (T): CA 65.032 65.032 65.217 -0.185 RESID 65 (T): CB 67.649 67.649 68.504 -0.855 RESID 65 (T): H 7.961 7.961 8.730 -0.769 RESID 66 (V): N 122.266 122.266 122.806 -0.540 RESID 66 (V): HA 3.391 3.391 3.976 -0.585 RESID 66 (V): CA 65.741 65.741 65.646 0.095 RESID 66 (V): CB 31.830 31.830 31.291 0.539 RESID 66 (V): H 7.051 7.051 7.805 -0.754 RESID 67 (A): N 122.426 122.426 122.013 0.413 RESID 67 (A): HA 4.050 4.050 4.031 0.019 RESID 67 (A): CA 54.676 54.676 55.105 -0.429 RESID 67 (A): CB 18.280 18.280 18.342 -0.062 RESID 67 (A): H 7.571 7.571 7.736 -0.165 RESID 68 (M): N 117.336 117.336 117.535 -0.199 RESID 68 (M): HA 3.951 3.951 4.135 -0.184 RESID 68 (M): CA 58.956 58.956 57.979 0.977 RESID 68 (M): CB 33.342 33.342 31.871 1.471 RESID 68 (M): H 8.052 8.052 7.527 0.525 RESID 69 (L): N 120.553 120.553 120.105 0.448 RESID 69 (L): HA 3.979 3.979 3.938 0.041 RESID 69 (L): CA 57.932 57.932 58.069 -0.137 RESID 69 (L): CB 40.890 40.890 41.701 -0.811 RESID 69 (L): H 8.300 8.300 8.663 -0.363 RESID 70 (N): N 116.388 116.388 115.314 1.074 RESID 70 (N): HA 4.609 4.609 4.565 0.044 RESID 70 (N): CA 54.817 54.817 56.070 -1.253 RESID 70 (N): CB 38.505 38.505 38.597 -0.092 RESID 70 (N): H 7.953 7.953 7.883 0.070 RESID 71 (E): N 115.648 115.648 118.531 -2.883 RESID 71 (E): HA 4.039 4.039 4.269 -0.230 RESID 71 (E): CA 57.909 57.909 57.711 0.198 RESID 71 (E): CB 29.791 29.791 29.804 -0.013 RESID 71 (E): H 7.299 7.299 7.680 -0.381 RESID 72 (L): N 118.197 118.197 119.018 -0.821 RESID 72 (L): HA 4.158 4.158 4.176 -0.018 RESID 72 (L): CA 56.127 56.127 56.585 -0.458 RESID 72 (L): CB 43.514 43.514 42.806 0.708 RESID 72 (L): H 7.264 7.264 7.157 0.107 RESID 73 (R): N 120.223 120.223 115.973 4.250 RESID 73 (R): HA 4.490 4.490 4.418 0.072 RESID 73 (R): CA 53.213 53.213 53.232 -0.019 RESID 73 (R): CB 32.939 32.939 33.666 -0.727 RESID 73 (R): H 8.130 8.130 7.813 0.317 RESID 74 (H): N 120.786 120.786 118.185 2.601 RESID 74 (H): HA 4.698 4.698 4.827 -0.129 RESID 74 (H): CA 55.596 55.596 54.696 0.900 RESID 74 (H): CB 30.711 30.711 31.963 -1.252 RESID 74 (H): H 8.384 8.384 7.955 0.429 RESID 75 (G): N 110.040 110.040 108.515 1.525 RESID 75 (G): CA 46.436 46.436 44.981 1.454 RESID 75 (G): H 8.443 8.443 8.865 -0.422 RESID 76 (L): N 119.337 119.337 116.677 2.660 RESID 76 (L): HA 4.167 4.167 4.987 -0.820 RESID 76 (L): CA 55.160 55.160 53.038 2.122 RESID 76 (L): CB 41.859 41.859 41.640 0.219 RESID 76 (L): H 8.004 8.004 7.516 0.488 RESID 77 (I): N 121.552 121.552 124.405 -2.853 RESID 77 (I): HA 4.211 4.211 4.245 -0.034 RESID 77 (I): CA 59.758 59.758 60.782 -1.024 RESID 77 (I): CB 39.896 39.896 37.907 1.988 RESID 77 (I): H 8.219 8.219 7.801 0.418 RESID 78 (Y): N 127.812 127.812 129.726 -1.914 RESID 78 (Y): HA 5.079 5.079 4.677 0.402 RESID 78 (Y): CA 56.890 56.890 58.374 -1.484 RESID 78 (Y): CB 38.574 38.574 38.606 -0.032 RESID 78 (Y): H 8.660 8.660 8.532 0.128 RESID 79 (K): N 125.857 125.857 124.271 1.586 RESID 79 (K): CB 35.505 35.505 35.536 -0.031 RESID 79 (K): H 9.271 9.271 9.080 0.191 RESID 80 (L): N 125.551 125.551 128.804 -3.253 RESID 80 (L): HA 4.441 4.441 4.697 -0.256 RESID 80 (L): CA 55.114 55.114 55.050 0.064 RESID 80 (L): CB 41.248 41.248 42.407 -1.159 RESID 80 (L): H 8.721 8.721 8.920 -0.199 RESID 81 (E): N 130.089 130.089 126.632 3.457 RESID 81 (E): HA 4.251 4.251 4.442 -0.191 RESID 81 (E): CA 57.379 57.379 56.554 0.825 RESID 81 (E): H 9.050 9.050 9.049 0.001 RESID 82 (S): N 107.868 107.868 113.757 -5.889 RESID 82 (S): HA 4.488 4.488 4.583 -0.095 RESID 82 (S): CA 57.958 57.958 57.778 0.180 RESID 82 (S): CB 64.920 64.920 65.838 -0.918 RESID 82 (S): H 7.612 7.612 7.693 -0.081 RESID 83 (Q): HA 4.868 4.868 4.777 0.091 RESID 83 (Q): CA 55.060 55.060 55.024 0.036 RESID 83 (Q): CB 30.969 30.969 31.832 -0.863 RESID 84 (T): N 116.989 116.989 116.729 0.260 RESID 84 (T): HA 4.667 4.667 4.637 0.030 RESID 84 (T): CA 59.866 59.866 61.005 -1.139 RESID 84 (T): CB 71.445 71.445 71.800 -0.355 RESID 84 (T): H 8.478 8.478 8.872 -0.394 RESID 85 (G): N 107.727 107.727 108.439 -0.712 RESID 85 (G): CA 43.945 43.945 44.361 -0.416 RESID 85 (G): H 8.222 8.222 8.244 -0.022 RESID 86 (P): HA 4.396 4.396 4.528 -0.132 RESID 86 (P): CA 62.094 62.094 61.852 0.242 RESID 86 (P): CB 32.248 32.248 32.626 -0.378 RESID 87 (V): HA 3.575 3.575 4.019 -0.444 RESID 87 (V): CA 65.301 65.301 63.743 1.558 RESID 87 (V): CB 31.626 31.626 31.565 0.061 RESID 88 (H): N 121.893 121.893 118.106 3.787 RESID 88 (H): HA 4.546 4.546 4.635 -0.089 RESID 88 (H): CA 56.088 56.088 57.159 -1.071 RESID 88 (H): CB 30.488 30.488 30.454 0.034 RESID 88 (H): H 8.350 8.350 8.212 0.138 RESID 89 (A): N 124.247 124.247 122.625 1.622 RESID 89 (A): HA 4.513 4.513 4.557 -0.044 RESID 89 (A): CA 50.759 50.759 50.178 0.581 RESID 89 (A): CB 18.473 18.473 19.532 -1.059 RESID 89 (A): H 7.248 7.248 7.405 -0.157 RESID 90 (P): HA 4.316 4.316 4.383 -0.067 RESID 90 (P): CA 62.981 62.981 62.227 0.753 RESID 90 (P): CB 32.934 32.934 32.618 0.316 RESID 91 (L): N 119.038 119.038 121.507 -2.469 RESID 91 (L): HA 4.394 4.394 5.312 -0.918 RESID 91 (L): CA 53.586 53.586 53.576 0.010 RESID 91 (L): CB 44.063 44.063 43.631 0.432 RESID 91 (L): H 8.351 8.351 8.666 -0.315 RESID 92 (F): N 126.372 126.372 127.218 -0.846 RESID 92 (F): HA 4.876 4.876 4.937 -0.061 RESID 92 (F): CA 57.788 57.788 56.865 0.923 RESID 92 (F): CB 40.971 40.971 41.878 -0.907 RESID 92 (F): H 9.079 9.079 9.697 -0.618 RESID 93 (T): N 117.069 117.069 121.453 -4.384 RESID 93 (T): HA 5.264 5.264 5.075 0.189 RESID 93 (T): CA 62.174 62.174 62.062 0.112 RESID 93 (T): CB 69.926 69.926 69.148 0.778 RESID 93 (T): H 8.607 8.607 9.219 -0.612 RESID 94 (I): N 130.160 130.160 129.336 0.824 RESID 94 (I): HA 5.190 5.190 4.719 0.471 RESID 94 (I): CA 57.756 57.756 59.510 -1.754 RESID 94 (I): CB 40.495 40.495 39.191 1.304 RESID 94 (I): H 9.322 9.322 9.345 -0.023 RESID 95 (S): N 119.865 119.865 123.147 -3.282 RESID 95 (S): HA 5.880 5.880 5.312 0.568 RESID 95 (S): CA 54.841 54.841 57.066 -2.225 RESID 95 (S): CB 67.727 67.727 64.517 3.210 RESID 95 (S): H 9.673 9.673 9.383 0.290 RESID 96 (V): N 118.215 118.215 125.940 -7.725 RESID 96 (V): HA 4.568 4.568 4.812 -0.244 RESID 96 (V): CA 59.809 59.809 59.810 -0.001 RESID 96 (V): CB 35.493 35.493 35.103 0.390 RESID 96 (V): H 8.877 8.877 9.330 -0.453 RESID 97 (E): N 128.740 128.740 130.098 -1.358 RESID 97 (E): HA 5.192 5.192 4.842 0.350 RESID 97 (E): CA 54.513 54.513 55.473 -0.960 RESID 97 (E): CB 31.012 31.012 30.864 0.148 RESID 97 (E): H 7.845 7.845 8.370 -0.525 RESID 98 (V): N 125.354 125.354 126.945 -1.591 RESID 98 (V): HA 4.208 4.208 4.481 -0.273 RESID 98 (V): CA 61.218 61.218 61.164 0.054 RESID 98 (V): CB 34.395 34.395 34.694 -0.299 RESID 98 (V): H 8.995 8.995 9.113 -0.118 RESID 99 (D): N 129.856 129.856 126.801 3.055 RESID 99 (D): HA 4.228 4.228 4.297 -0.069 RESID 99 (D): CA 55.141 55.141 55.304 -0.163 RESID 99 (D): CB 39.108 39.108 40.819 -1.711 RESID 99 (D): H 9.451 9.451 9.381 0.070 RESID 100 (G): N 103.064 103.064 103.802 -0.738 RESID 100 (G): CA 45.400 45.400 44.995 0.405 RESID 100 (G): H 8.645 8.645 8.636 0.009 RESID 101 (Q): N 119.911 119.911 121.416 -1.505 RESID 101 (Q): HA 4.412 4.412 4.346 0.066 RESID 101 (Q): CA 53.539 53.539 54.163 -0.623 RESID 101 (Q): CB 31.147 31.147 30.108 1.040 RESID 101 (Q): H 7.647 7.647 7.914 -0.267 RESID 102 (K): N 122.685 122.685 125.800 -3.115 RESID 102 (K): HA 4.456 4.456 4.658 -0.202 RESID 102 (K): CA 56.222 56.222 55.036 1.186 RESID 102 (K): CB 34.054 34.054 32.544 1.510 RESID 102 (K): H 8.211 8.211 8.387 -0.176 RESID 103 (Y): N 125.300 125.300 125.626 -0.326 RESID 103 (Y): HA 4.625 4.625 4.546 0.079 RESID 103 (Y): CA 57.718 57.718 57.311 0.407 RESID 103 (Y): CB 40.248 40.248 40.286 -0.038 RESID 103 (Y): H 8.806 8.806 9.269 -0.463 RESID 104 (L): N 121.590 121.590 122.736 -1.146 RESID 104 (L): HA 5.330 5.330 5.322 0.008 RESID 104 (L): CA 54.086 54.086 53.541 0.544 RESID 104 (L): CB 45.352 45.352 46.218 -0.866 RESID 104 (L): H 8.521 8.521 8.687 -0.166 RESID 105 (G): N 107.496 107.496 110.839 -3.343 RESID 105 (G): CA 44.243 44.243 45.123 -0.880 RESID 105 (G): H 9.071 9.071 9.118 -0.047 RESID 106 (Q): N 118.792 118.792 123.345 -4.553 RESID 106 (Q): HA 6.052 6.052 5.607 0.445 RESID 106 (Q): CA 53.454 53.454 54.196 -0.742 RESID 106 (Q): CB 33.812 33.812 31.579 2.233 RESID 106 (Q): H 8.423 8.423 8.587 -0.164 RESID 107 (G): N 103.848 103.848 110.347 -6.499 RESID 107 (G): CA 45.456 45.456 44.117 1.339 RESID 107 (G): H 8.378 8.378 9.015 -0.637 RESID 108 (R): N 118.986 118.986 117.808 1.178 RESID 108 (R): HA 4.772 4.772 5.176 -0.404 RESID 108 (R): CA 56.495 56.495 55.815 0.680 RESID 108 (R): CB 29.601 29.601 30.876 -1.275 RESID 108 (R): H 9.003 9.003 8.581 0.422 RESID 109 (S): N 110.100 110.100 111.448 -1.348 RESID 109 (S): HA 4.560 4.560 3.553 1.007 RESID 109 (S): CA 55.715 55.715 56.808 -1.093 RESID 109 (S): CB 66.321 66.321 66.231 0.090 RESID 109 (S): H 7.488 7.488 7.239 0.249 RESID 110 (K): N 123.195 123.195 122.692 0.503 RESID 110 (K): HA 3.260 3.260 3.800 -0.540 RESID 110 (K): CA 60.516 60.516 60.560 -0.044 RESID 110 (K): CB 31.386 31.386 32.076 -0.690 RESID 110 (K): H 8.591 8.591 8.088 0.503 RESID 111 (K): N 117.995 117.995 119.594 -1.599 RESID 111 (K): HA 3.710 3.710 3.891 -0.181 RESID 111 (K): CA 59.755 59.755 59.929 -0.174 RESID 111 (K): CB 32.413 32.413 31.809 0.604 RESID 111 (K): H 8.041 8.041 8.123 -0.082 RESID 112 (V): N 117.800 117.800 118.561 -0.761 RESID 112 (V): HA 3.577 3.577 3.664 -0.087 RESID 112 (V): CA 66.038 66.038 65.876 0.162 RESID 112 (V): CB 32.084 32.084 31.438 0.646 RESID 112 (V): H 7.336 7.336 7.806 -0.470 RESID 113 (A): N 121.915 121.915 122.345 -0.430 RESID 113 (A): HA 3.643 3.643 4.037 -0.394 RESID 113 (A): CA 55.665 55.665 55.520 0.145 RESID 113 (A): CB 18.194 18.194 18.389 -0.195 RESID 113 (A): H 7.863 7.863 8.592 -0.729 RESID 114 (R): N 117.110 117.110 118.935 -1.825 RESID 114 (R): HA 3.678 3.678 4.009 -0.331 RESID 114 (R): CA 60.340 60.340 59.484 0.856 RESID 114 (R): CB 30.525 30.525 30.079 0.446 RESID 114 (R): H 7.996 7.996 8.023 -0.027 RESID 115 (I): N 119.448 119.448 120.491 -1.043 RESID 115 (I): HA 3.541 3.541 3.725 -0.184 RESID 115 (I): CA 64.389 64.389 65.262 -0.873 RESID 115 (I): CB 37.890 37.890 37.914 -0.024 RESID 115 (I): H 7.359 7.359 8.001 -0.642 RESID 116 (E): N 120.002 120.002 119.075 0.927 RESID 116 (E): HA 4.226 4.226 3.976 0.250 RESID 116 (E): CA 58.472 58.472 59.544 -1.072 RESID 116 (E): CB 29.371 29.371 28.825 0.546 RESID 116 (E): H 8.441 8.441 8.522 -0.081 RESID 117 (A): N 126.793 126.793 121.939 4.854 RESID 117 (A): HA 3.816 3.816 4.304 -0.488 RESID 117 (A): CA 55.569 55.569 55.117 0.452 RESID 117 (A): CB 17.593 17.593 18.519 -0.926 RESID 117 (A): H 8.488 8.488 8.484 0.004 RESID 118 (A): N 118.014 118.014 120.415 -2.401 RESID 118 (A): HA 3.929 3.929 4.140 -0.211 RESID 118 (A): CA 54.789 54.789 54.684 0.105 RESID 118 (A): CB 17.480 17.480 18.436 -0.956 RESID 118 (A): H 8.215 8.215 7.991 0.224 RESID 119 (A): N 119.217 119.217 121.243 -2.026 RESID 119 (A): HA 3.851 3.851 4.022 -0.171 RESID 119 (A): CA 55.400 55.400 55.329 0.071 RESID 119 (A): CB 18.510 18.510 18.193 0.317 RESID 119 (A): H 8.289 8.289 8.294 -0.005 RESID 120 (T): N 116.263 116.263 115.831 0.432 RESID 120 (T): HA 3.734 3.734 3.847 -0.113 RESID 120 (T): CA 66.564 66.564 67.281 -0.717 RESID 120 (T): CB 68.361 68.361 68.464 -0.103 RESID 120 (T): H 8.190 8.190 7.602 0.588 RESID 121 (A): N 125.118 125.118 123.457 1.661 RESID 121 (A): HA 2.482 2.482 2.093 0.389 RESID 121 (A): CA 54.697 54.697 54.116 0.581 RESID 121 (A): CB 18.985 18.985 17.666 1.319 RESID 121 (A): H 7.865 7.865 7.137 0.728 RESID 122 (L): N 118.442 118.442 118.161 0.281 RESID 122 (L): HA 3.724 3.724 3.977 -0.253 RESID 122 (L): CA 57.918 57.918 57.664 0.254 RESID 122 (L): CB 42.013 42.013 41.581 0.432 RESID 122 (L): H 8.483 8.483 8.056 0.427 RESID 123 (R): N 116.297 116.297 116.700 -0.403 RESID 123 (R): HA 4.044 4.044 4.371 -0.327 RESID 123 (R): CA 58.671 58.671 58.304 0.367 RESID 123 (R): CB 30.166 30.166 29.645 0.521 RESID 123 (R): H 7.509 7.509 7.775 -0.266 RESID 124 (S): N 113.838 113.838 114.322 -0.484 RESID 124 (S): HA 4.275 4.275 4.308 -0.033 RESID 124 (S): CA 60.327 60.327 60.314 0.013 RESID 124 (S): CB 63.919 63.919 63.172 0.747 RESID 124 (S): H 7.446 7.446 7.480 -0.034 RESID 125 (F): N 120.535 120.535 119.433 1.102 RESID 125 (F): HA 4.525 4.525 4.442 0.083 RESID 125 (F): CA 58.152 58.152 59.385 -1.233 RESID 125 (F): CB 39.241 39.241 39.547 -0.306 RESID 125 (F): H 7.629 7.629 7.204 0.425 RESID 126 (I): N 120.901 120.901 116.881 4.020 RESID 126 (I): HA 3.994 3.994 4.517 -0.523 RESID 126 (I): CA 61.870 61.870 59.251 2.619 RESID 126 (I): CB 38.626 38.626 39.565 -0.938 RESID 126 (I): H 7.917 7.917 8.203 -0.286 RESID 127 (Q): HA 4.187 4.187 4.474 -0.287 RESID 127 (Q): CA 56.224 56.224 54.929 1.295 RESID 127 (Q): CB 29.054 29.054 31.023 -1.969 RESID 127 (Q): H 8.264 8.264 8.084 0.180 RESID 128 (F): HA 4.685 4.685 4.768 -0.083 RESID 128 (F): CA 57.534 57.534 57.175 0.359 RESID 128 (F): CB 39.673 39.673 41.493 -1.821 RESID 128 (F): H 8.071 8.071 8.660 -0.589 RESID 129 (K): HA 4.188 4.188 4.350 -0.162 RESID 129 (K): CA 56.604 56.604 56.882 -0.278 RESID 129 (K): CB 32.936 32.936 32.064 0.872 RESID 129 (K): H 8.072 8.072 8.830 -0.758 RESID 130 (D): N 121.605 121.605 122.361 -0.756 RESID 130 (D): HA 4.458 4.458 4.749 -0.291 RESID 130 (D): CA 54.723 54.723 53.452 1.271 RESID 130 (D): CB 40.968 40.968 40.810 0.158 RESID 130 (D): H 8.335 8.335 8.307 0.028 RESID 131 (G): N 108.666 108.666 109.783 -1.117 RESID 131 (G): CA 45.471 45.471 45.380 0.091 RESID 131 (G): H 8.197 8.197 8.532 -0.335 RESID 132 (A): N 123.461 123.461 122.959 0.502 RESID 132 (A): HA 4.279 4.279 4.638 -0.359 RESID 132 (A): CA 52.339 52.339 51.690 0.649 RESID 132 (A): CB 19.520 19.520 20.807 -1.287 RESID 132 (A): H 7.984 7.984 8.049 -0.065 RESID 133 (V): N 118.946 118.946 117.223 1.723 RESID 133 (V): HA 3.983 3.983 4.376 -0.393 RESID 133 (V): CA 62.233 62.233 60.906 1.327 RESID 133 (V): CB 32.664 32.664 30.741 1.923 RESID 133 (V): H 7.983 7.983 8.267 -0.284 RESID 134 (L): N 125.915 125.915 124.458 1.457 RESID 134 (L): HA 4.307 4.307 4.569 -0.262 RESID 134 (L): CA 54.774 54.774 54.932 -0.158 RESID 134 (L): CB 42.328 42.328 41.182 1.146 RESID 134 (L): H 8.217 8.217 7.632 0.585 RESID 135 (S): N 117.832 117.832 122.235 -4.403 RESID 135 (S): HA 4.667 4.667 4.739 -0.072 RESID 135 (S): CA 56.095 56.095 57.112 -1.017 RESID 135 (S): CB 63.549 63.549 64.220 -0.671 RESID 135 (S): H 8.173 8.173 8.709 -0.536 RESID 136 (P): HA 4.355 4.355 4.680 -0.325 RESID 136 (P): CA 63.091 63.091 62.778 0.313 RESID 136 (P): CB 31.996 31.996 31.413 0.583 RESID 137 (L): N 121.777 121.777 124.351 -2.574 RESID 137 (L): HA 4.271 4.271 4.511 -0.240 RESID 137 (L): CA 55.050 55.050 54.011 1.040 RESID 137 (L): CB 42.372 42.372 42.566 -0.194 RESID 137 (L): H 8.120 8.120 8.056 0.064 RESID 139 (P): HA 4.315 4.315 4.413 -0.098 RESID 139 (P): CA 63.811 63.811 62.793 1.018 RESID 139 (P): CB 32.027 32.027 32.002 0.026 N HA C CA CB H RESID 60 (P): ----- -0.276 ----- 0.501 0.156 ----- RESID 61 (Q): ----- 0.087 ----- -3.914 2.288 ----- RESID 64 (N): -5.373 0.043 ----- -1.305 0.074 -0.150 RESID 65 (T): -2.045 -0.313 ----- -0.185 -0.855 -0.769 RESID 66 (V): -0.540 -0.585 ----- 0.095 0.539 -0.754 RESID 67 (A): 0.413 0.019 ----- -0.429 -0.062 -0.165 RESID 68 (M): -0.199 -0.184 ----- 0.977 1.471 0.525 RESID 69 (L): 0.448 0.041 ----- -0.137 -0.811 -0.363 RESID 70 (N): 1.074 0.044 ----- -1.253 -0.092 0.070 RESID 71 (E): -2.883 -0.230 ----- 0.198 -0.013 -0.381 RESID 72 (L): -0.821 -0.018 ----- -0.458 0.708 0.107 RESID 73 (R): 4.250 0.072 ----- -0.019 -0.727 0.317 RESID 74 (H): 2.601 -0.129 ----- 0.900 -1.252 0.429 RESID 75 (G): 1.525 ----- ----- 1.454 ----- -0.422 RESID 76 (L): 2.660 -0.820 ----- 2.122 0.219 0.488 RESID 77 (I): -2.853 -0.034 ----- -1.024 1.988 0.418 RESID 78 (Y): -1.914 0.402 ----- -1.484 -0.032 0.128 RESID 79 (K): 1.586 ----- ----- ----- -0.031 0.191 RESID 80 (L): -3.253 -0.256 ----- 0.064 -1.159 -0.199 RESID 81 (E): 3.457 -0.191 ----- 0.825 ----- 0.001 RESID 82 (S): -5.889 -0.095 ----- 0.180 -0.918 -0.081 RESID 83 (Q): ----- 0.091 ----- 0.036 -0.863 ----- RESID 84 (T): 0.260 0.030 ----- -1.139 -0.355 -0.394 RESID 85 (G): -0.712 ----- ----- -0.416 ----- -0.022 RESID 86 (P): ----- -0.132 ----- 0.242 -0.378 ----- RESID 87 (V): ----- -0.444 ----- 1.558 0.061 ----- RESID 88 (H): 3.787 -0.089 ----- -1.071 0.034 0.138 RESID 89 (A): 1.622 -0.044 ----- 0.581 -1.059 -0.157 RESID 90 (P): ----- -0.067 ----- 0.753 0.316 ----- RESID 91 (L): -2.469 -0.918 ----- 0.010 0.432 -0.315 RESID 92 (F): -0.846 -0.061 ----- 0.923 -0.907 -0.618 RESID 93 (T): -4.384 0.189 ----- 0.112 0.778 -0.612 RESID 94 (I): 0.824 0.471 ----- -1.754 1.304 -0.023 RESID 95 (S): -3.282 0.568 ----- -2.225 3.210 0.290 RESID 96 (V): -7.725 -0.244 ----- -0.001 0.390 -0.453 RESID 97 (E): -1.358 0.350 ----- -0.960 0.148 -0.525 RESID 98 (V): -1.591 -0.273 ----- 0.054 -0.299 -0.118 RESID 99 (D): 3.055 -0.069 ----- -0.163 -1.711 0.070 RESID 100 (G): -0.738 ----- ----- 0.405 ----- 0.009 RESID 101 (Q): -1.505 0.066 ----- -0.623 1.040 -0.267 RESID 102 (K): -3.115 -0.202 ----- 1.186 1.510 -0.176 RESID 103 (Y): -0.326 0.079 ----- 0.407 -0.038 -0.463 RESID 104 (L): -1.146 0.008 ----- 0.544 -0.866 -0.166 RESID 105 (G): -3.343 ----- ----- -0.880 ----- -0.047 RESID 106 (Q): -4.553 0.445 ----- -0.742 2.233 -0.164 RESID 107 (G): -6.499 ----- ----- 1.339 ----- -0.637 RESID 108 (R): 1.178 -0.404 ----- 0.680 -1.275 0.422 RESID 109 (S): -1.348 1.007 ----- -1.093 0.090 0.249 RESID 110 (K): 0.503 -0.540 ----- -0.044 -0.690 0.503 RESID 111 (K): -1.599 -0.181 ----- -0.174 0.604 -0.082 RESID 112 (V): -0.761 -0.087 ----- 0.162 0.646 -0.470 RESID 113 (A): -0.430 -0.394 ----- 0.145 -0.195 -0.729 RESID 114 (R): -1.825 -0.331 ----- 0.856 0.446 -0.027 RESID 115 (I): -1.043 -0.184 ----- -0.873 -0.024 -0.642 RESID 116 (E): 0.927 0.250 ----- -1.072 0.546 -0.081 RESID 117 (A): 4.854 -0.488 ----- 0.452 -0.926 0.004 RESID 118 (A): -2.401 -0.211 ----- 0.105 -0.956 0.224 RESID 119 (A): -2.026 -0.171 ----- 0.071 0.317 -0.005 RESID 120 (T): 0.432 -0.113 ----- -0.717 -0.103 0.588 RESID 121 (A): 1.661 0.389 ----- 0.581 1.319 0.728 RESID 122 (L): 0.281 -0.253 ----- 0.254 0.432 0.427 RESID 123 (R): -0.403 -0.327 ----- 0.367 0.521 -0.266 RESID 124 (S): -0.484 -0.033 ----- 0.013 0.747 -0.034 RESID 125 (F): 1.102 0.083 ----- -1.233 -0.306 0.425 RESID 126 (I): 4.020 -0.523 ----- 2.619 -0.938 -0.286 RESID 127 (Q): ----- -0.287 ----- 1.295 -1.969 0.180 RESID 128 (F): ----- -0.083 ----- 0.359 -1.821 -0.589 RESID 129 (K): ----- -0.162 ----- -0.278 0.872 -0.758 RESID 130 (D): -0.756 -0.291 ----- 1.271 0.158 0.028 RESID 131 (G): -1.117 ----- ----- 0.091 ----- -0.335 RESID 132 (A): 0.502 -0.359 ----- 0.649 -1.287 -0.065 RESID 133 (V): 1.723 -0.393 ----- 1.327 1.923 -0.284 RESID 134 (L): 1.457 -0.262 ----- -0.158 1.146 0.585 RESID 135 (S): -4.403 -0.072 ----- -1.017 -0.671 -0.536 RESID 136 (P): ----- -0.325 ----- 0.313 0.583 ----- RESID 137 (L): -2.574 -0.240 ----- 1.040 -0.194 0.064 RESID 139 (P): ----- -0.098 ----- 1.018 0.026 ----- DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 66 Average Difference: 0.672 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 83 Average Difference: 0.102 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 77 Average Difference: -0.039 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 71 Average Difference: -0.082 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 69 Average Difference: 0.087 +/- 0.375 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.166 0.207 RESID 59 (I): CA 58.391 58.391 60.218 -1.827 RESID 59 (I): CB 38.566 38.566 37.213 1.353 RESID 60 (P): HA 4.361 4.361 4.830 -0.469 RESID 60 (P): CA 63.120 63.120 62.144 0.976 RESID 60 (P): CB 32.137 32.137 32.590 -0.453 RESID 61 (Q): HA 4.468 4.468 4.633 -0.165 RESID 61 (Q): CA 53.462 53.462 54.230 -0.768 RESID 61 (Q): CB 29.070 29.070 28.186 0.884 RESID 64 (N): N 112.666 112.666 117.838 -5.172 RESID 64 (N): HA 4.695 4.695 4.861 -0.166 RESID 64 (N): CA 51.708 51.708 51.975 -0.267 RESID 64 (N): CB 38.534 38.534 39.890 -1.356 RESID 64 (N): H 7.530 7.530 7.701 -0.171 RESID 65 (T): N 112.254 112.254 112.757 -0.503 RESID 65 (T): HA 3.693 3.693 4.144 -0.451 RESID 65 (T): CA 65.032 65.032 64.788 0.244 RESID 65 (T): CB 67.649 67.649 68.623 -0.974 RESID 65 (T): H 7.961 7.961 8.635 -0.674 RESID 66 (V): N 122.266 122.266 122.308 -0.042 RESID 66 (V): HA 3.391 3.391 3.833 -0.442 RESID 66 (V): CA 65.741 65.741 66.441 -0.700 RESID 66 (V): CB 31.830 31.830 30.832 0.998 RESID 66 (V): H 7.051 7.051 7.750 -0.699 RESID 67 (A): N 122.426 122.426 121.217 1.209 RESID 67 (A): HA 4.050 4.050 3.994 0.056 RESID 67 (A): CA 54.676 54.676 54.972 -0.296 RESID 67 (A): CB 18.280 18.280 18.323 -0.043 RESID 67 (A): H 7.571 7.571 7.609 -0.038 RESID 68 (M): N 117.336 117.336 117.483 -0.147 RESID 68 (M): HA 3.951 3.951 4.133 -0.182 RESID 68 (M): CA 58.956 58.956 57.755 1.201 RESID 68 (M): CB 33.342 33.342 31.772 1.570 RESID 68 (M): H 8.052 8.052 7.503 0.549 RESID 69 (L): N 120.553 120.553 119.085 1.468 RESID 69 (L): HA 3.979 3.979 4.013 -0.034 RESID 69 (L): CA 57.932 57.932 58.182 -0.251 RESID 69 (L): CB 40.890 40.890 41.649 -0.759 RESID 69 (L): H 8.300 8.300 8.436 -0.136 RESID 70 (N): N 116.388 116.388 114.489 1.899 RESID 70 (N): HA 4.609 4.609 4.723 -0.114 RESID 70 (N): CA 54.817 54.817 55.654 -0.837 RESID 70 (N): CB 38.505 38.505 38.377 0.128 RESID 70 (N): H 7.953 7.953 7.656 0.297 RESID 71 (E): N 115.648 115.648 117.664 -2.016 RESID 71 (E): HA 4.039 4.039 4.279 -0.240 RESID 71 (E): CA 57.909 57.909 57.517 0.392 RESID 71 (E): CB 29.791 29.791 29.786 0.005 RESID 71 (E): H 7.299 7.299 7.614 -0.315 RESID 72 (L): N 118.197 118.197 117.849 0.348 RESID 72 (L): HA 4.158 4.158 4.231 -0.073 RESID 72 (L): CA 56.127 56.127 55.888 0.239 RESID 72 (L): CB 43.514 43.514 43.199 0.315 RESID 72 (L): H 7.264 7.264 7.156 0.108 RESID 73 (R): N 120.223 120.223 116.085 4.138 RESID 73 (R): HA 4.490 4.490 4.448 0.042 RESID 73 (R): CA 53.213 53.213 53.177 0.036 RESID 73 (R): CB 32.939 32.939 33.785 -0.846 RESID 73 (R): H 8.130 8.130 8.188 -0.058 RESID 74 (H): N 120.786 120.786 118.315 2.471 RESID 74 (H): HA 4.698 4.698 4.896 -0.198 RESID 74 (H): CA 55.596 55.596 54.719 0.877 RESID 74 (H): CB 30.711 30.711 31.920 -1.209 RESID 74 (H): H 8.384 8.384 7.904 0.480 RESID 75 (G): N 110.040 110.040 108.987 1.053 RESID 75 (G): CA 46.436 46.436 44.845 1.591 RESID 75 (G): H 8.443 8.443 8.823 -0.380 RESID 76 (L): N 119.337 119.337 117.110 2.227 RESID 76 (L): HA 4.167 4.167 4.748 -0.581 RESID 76 (L): CA 55.160 55.160 54.165 0.995 RESID 76 (L): CB 41.859 41.859 42.719 -0.860 RESID 76 (L): H 8.004 8.004 7.334 0.670 RESID 77 (I): N 121.552 121.552 122.874 -1.322 RESID 77 (I): HA 4.211 4.211 4.440 -0.229 RESID 77 (I): CA 59.758 59.758 60.513 -0.755 RESID 77 (I): CB 39.896 39.896 39.820 0.076 RESID 77 (I): H 8.219 8.219 8.246 -0.027 RESID 78 (Y): N 127.812 127.812 128.565 -0.753 RESID 78 (Y): HA 5.079 5.079 4.807 0.272 RESID 78 (Y): CA 56.890 56.890 58.105 -1.215 RESID 78 (Y): CB 38.574 38.574 39.002 -0.428 RESID 78 (Y): H 8.660 8.660 8.870 -0.210 RESID 79 (K): N 125.857 125.857 124.101 1.756 RESID 79 (K): CB 35.505 35.505 35.721 -0.216 RESID 79 (K): H 9.271 9.271 8.734 0.537 RESID 80 (L): N 125.551 125.551 128.348 -2.797 RESID 80 (L): HA 4.441 4.441 4.619 -0.178 RESID 80 (L): CA 55.114 55.114 55.014 0.100 RESID 80 (L): CB 41.248 41.248 41.417 -0.169 RESID 80 (L): H 8.721 8.721 9.065 -0.344 RESID 81 (E): N 130.089 130.089 125.615 4.474 RESID 81 (E): HA 4.251 4.251 4.470 -0.219 RESID 81 (E): CA 57.379 57.379 56.763 0.616 RESID 81 (E): H 9.050 9.050 8.911 0.139 RESID 82 (S): N 107.868 107.868 114.761 -6.893 RESID 82 (S): HA 4.488 4.488 4.714 -0.226 RESID 82 (S): CA 57.958 57.958 57.932 0.026 RESID 82 (S): CB 64.920 64.920 66.837 -1.917 RESID 82 (S): H 7.612 7.612 7.577 0.035 RESID 83 (Q): HA 4.868 4.868 5.102 -0.234 RESID 83 (Q): CA 55.060 55.060 54.990 0.070 RESID 83 (Q): CB 30.969 30.969 31.059 -0.090 RESID 84 (T): N 116.989 116.989 116.950 0.039 RESID 84 (T): HA 4.667 4.667 4.739 -0.072 RESID 84 (T): CA 59.866 59.866 61.078 -1.212 RESID 84 (T): CB 71.445 71.445 72.316 -0.871 RESID 84 (T): H 8.478 8.478 8.797 -0.319 RESID 85 (G): N 107.727 107.727 108.258 -0.531 RESID 85 (G): CA 43.945 43.945 44.786 -0.841 RESID 85 (G): H 8.222 8.222 8.458 -0.236 RESID 86 (P): HA 4.396 4.396 4.662 -0.266 RESID 86 (P): CA 62.094 62.094 61.989 0.105 RESID 86 (P): CB 32.248 32.248 33.521 -1.273 RESID 87 (V): HA 3.575 3.575 3.965 -0.390 RESID 87 (V): CA 65.301 65.301 63.470 1.831 RESID 87 (V): CB 31.626 31.626 31.744 -0.118 RESID 88 (H): N 121.893 121.893 117.379 4.514 RESID 88 (H): HA 4.546 4.546 4.704 -0.158 RESID 88 (H): CA 56.088 56.088 57.136 -1.048 RESID 88 (H): CB 30.488 30.488 30.332 0.156 RESID 88 (H): H 8.350 8.350 8.177 0.173 RESID 89 (A): N 124.247 124.247 122.447 1.800 RESID 89 (A): HA 4.513 4.513 4.621 -0.108 RESID 89 (A): CA 50.759 50.759 50.225 0.534 RESID 89 (A): CB 18.473 18.473 19.748 -1.275 RESID 89 (A): H 7.248 7.248 7.493 -0.245 RESID 90 (P): HA 4.316 4.316 4.477 -0.161 RESID 90 (P): CA 62.981 62.981 62.630 0.351 RESID 90 (P): CB 32.934 32.934 32.609 0.325 RESID 91 (L): N 119.038 119.038 123.750 -4.712 RESID 91 (L): HA 4.394 4.394 5.165 -0.771 RESID 91 (L): CA 53.586 53.586 53.663 -0.077 RESID 91 (L): CB 44.063 44.063 43.137 0.926 RESID 91 (L): H 8.351 8.351 8.639 -0.288 RESID 92 (F): N 126.372 126.372 127.052 -0.680 RESID 92 (F): HA 4.876 4.876 5.064 -0.188 RESID 92 (F): CA 57.788 57.788 56.408 1.380 RESID 92 (F): CB 40.971 40.971 41.465 -0.493 RESID 92 (F): H 9.079 9.079 9.745 -0.666 RESID 93 (T): N 117.069 117.069 121.311 -4.242 RESID 93 (T): HA 5.264 5.264 5.087 0.177 RESID 93 (T): CA 62.174 62.174 62.120 0.054 RESID 93 (T): CB 69.926 69.926 69.379 0.547 RESID 93 (T): H 8.607 8.607 9.380 -0.773 RESID 94 (I): N 130.160 130.160 128.954 1.206 RESID 94 (I): HA 5.190 5.190 5.089 0.101 RESID 94 (I): CA 57.756 57.756 59.215 -1.459 RESID 94 (I): CB 40.495 40.495 39.212 1.283 RESID 94 (I): H 9.322 9.322 9.358 -0.036 RESID 95 (S): N 119.865 119.865 122.670 -2.805 RESID 95 (S): HA 5.880 5.880 5.493 0.387 RESID 95 (S): CA 54.841 54.841 56.671 -1.830 RESID 95 (S): CB 67.727 67.727 65.663 2.064 RESID 95 (S): H 9.673 9.673 9.211 0.462 RESID 96 (V): N 118.215 118.215 122.712 -4.497 RESID 96 (V): HA 4.568 4.568 4.922 -0.354 RESID 96 (V): CA 59.809 59.809 59.333 0.476 RESID 96 (V): CB 35.493 35.493 35.215 0.279 RESID 96 (V): H 8.877 8.877 9.063 -0.186 RESID 97 (E): N 128.740 128.740 129.501 -0.761 RESID 97 (E): HA 5.192 5.192 4.938 0.254 RESID 97 (E): CA 54.513 54.513 55.344 -0.831 RESID 97 (E): CB 31.012 31.012 31.002 0.010 RESID 97 (E): H 7.845 7.845 8.669 -0.824 RESID 98 (V): N 125.354 125.354 127.531 -2.177 RESID 98 (V): HA 4.208 4.208 4.428 -0.220 RESID 98 (V): CA 61.218 61.218 61.343 -0.125 RESID 98 (V): CB 34.395 34.395 34.204 0.191 RESID 98 (V): H 8.995 8.995 9.137 -0.142 RESID 99 (D): N 129.856 129.856 125.662 4.194 RESID 99 (D): HA 4.228 4.228 4.349 -0.121 RESID 99 (D): CA 55.141 55.141 55.476 -0.335 RESID 99 (D): CB 39.108 39.108 40.762 -1.654 RESID 99 (D): H 9.451 9.451 9.314 0.137 RESID 100 (G): N 103.064 103.064 103.488 -0.424 RESID 100 (G): CA 45.400 45.400 44.831 0.570 RESID 100 (G): H 8.645 8.645 8.012 0.633 RESID 101 (Q): N 119.911 119.911 120.929 -1.018 RESID 101 (Q): HA 4.412 4.412 4.386 0.026 RESID 101 (Q): CA 53.539 53.539 54.187 -0.648 RESID 101 (Q): CB 31.147 31.147 30.181 0.966 RESID 101 (Q): H 7.647 7.647 7.951 -0.304 RESID 102 (K): N 122.685 122.685 125.079 -2.394 RESID 102 (K): HA 4.456 4.456 4.590 -0.134 RESID 102 (K): CA 56.222 56.222 55.040 1.182 RESID 102 (K): CB 34.054 34.054 32.528 1.526 RESID 102 (K): H 8.211 8.211 8.300 -0.089 RESID 103 (Y): N 125.300 125.300 125.736 -0.436 RESID 103 (Y): HA 4.625 4.625 4.532 0.093 RESID 103 (Y): CA 57.718 57.718 57.344 0.374 RESID 103 (Y): CB 40.248 40.248 39.914 0.334 RESID 103 (Y): H 8.806 8.806 9.185 -0.379 RESID 104 (L): N 121.590 121.590 124.094 -2.504 RESID 104 (L): HA 5.330 5.330 5.141 0.189 RESID 104 (L): CA 54.086 54.086 53.751 0.335 RESID 104 (L): CB 45.352 45.352 45.130 0.222 RESID 104 (L): H 8.521 8.521 8.723 -0.202 RESID 105 (G): N 107.496 107.496 114.988 -7.492 RESID 105 (G): CA 44.243 44.243 44.873 -0.630 RESID 105 (G): H 9.071 9.071 9.223 -0.152 RESID 106 (Q): N 118.792 118.792 124.648 -5.856 RESID 106 (Q): HA 6.052 6.052 5.604 0.448 RESID 106 (Q): CA 53.454 53.454 54.014 -0.560 RESID 106 (Q): CB 33.812 33.812 31.848 1.964 RESID 106 (Q): H 8.423 8.423 8.632 -0.209 RESID 107 (G): N 103.848 103.848 109.697 -5.849 RESID 107 (G): CA 45.456 45.456 43.673 1.782 RESID 107 (G): H 8.378 8.378 9.033 -0.655 RESID 108 (R): N 118.986 118.986 118.599 0.387 RESID 108 (R): HA 4.772 4.772 5.224 -0.452 RESID 108 (R): CA 56.495 56.495 55.171 1.324 RESID 108 (R): CB 29.601 29.601 30.330 -0.729 RESID 108 (R): H 9.003 9.003 8.795 0.208 RESID 109 (S): N 110.100 110.100 111.946 -1.846 RESID 109 (S): HA 4.560 4.560 3.136 1.424 RESID 109 (S): CA 55.715 55.715 56.330 -0.615 RESID 109 (S): CB 66.321 66.321 65.834 0.487 RESID 109 (S): H 7.488 7.488 7.385 0.103 RESID 110 (K): N 123.195 123.195 123.296 -0.101 RESID 110 (K): HA 3.260 3.260 3.835 -0.575 RESID 110 (K): CA 60.516 60.516 61.128 -0.612 RESID 110 (K): CB 31.386 31.386 32.292 -0.906 RESID 110 (K): H 8.591 8.591 8.147 0.444 RESID 111 (K): N 117.995 117.995 119.849 -1.854 RESID 111 (K): HA 3.710 3.710 4.019 -0.309 RESID 111 (K): CA 59.755 59.755 59.389 0.366 RESID 111 (K): CB 32.413 32.413 31.965 0.448 RESID 111 (K): H 8.041 8.041 8.013 0.028 RESID 112 (V): N 117.800 117.800 118.347 -0.547 RESID 112 (V): HA 3.577 3.577 3.597 -0.020 RESID 112 (V): CA 66.038 66.038 65.671 0.367 RESID 112 (V): CB 32.084 32.084 31.451 0.633 RESID 112 (V): H 7.336 7.336 7.903 -0.567 RESID 113 (A): N 121.915 121.915 121.535 0.380 RESID 113 (A): HA 3.643 3.643 4.042 -0.399 RESID 113 (A): CA 55.665 55.665 55.445 0.220 RESID 113 (A): CB 18.194 18.194 18.393 -0.199 RESID 113 (A): H 7.863 7.863 8.468 -0.605 RESID 114 (R): N 117.110 117.110 119.320 -2.210 RESID 114 (R): HA 3.678 3.678 4.071 -0.393 RESID 114 (R): CA 60.340 60.340 59.642 0.698 RESID 114 (R): CB 30.525 30.525 30.271 0.254 RESID 114 (R): H 7.996 7.996 7.971 0.025 RESID 115 (I): N 119.448 119.448 120.468 -1.020 RESID 115 (I): HA 3.541 3.541 3.675 -0.134 RESID 115 (I): CA 64.389 64.389 65.428 -1.039 RESID 115 (I): CB 37.890 37.890 37.773 0.117 RESID 115 (I): H 7.359 7.359 8.353 -0.994 RESID 116 (E): N 120.002 120.002 119.101 0.901 RESID 116 (E): HA 4.226 4.226 3.939 0.287 RESID 116 (E): CA 58.472 58.472 60.103 -1.631 RESID 116 (E): CB 29.371 29.371 29.287 0.084 RESID 116 (E): H 8.441 8.441 8.444 -0.003 RESID 117 (A): N 126.793 126.793 122.094 4.699 RESID 117 (A): HA 3.816 3.816 4.141 -0.325 RESID 117 (A): CA 55.569 55.569 55.218 0.352 RESID 117 (A): CB 17.593 17.593 18.460 -0.867 RESID 117 (A): H 8.488 8.488 8.384 0.104 RESID 118 (A): N 118.014 118.014 120.645 -2.631 RESID 118 (A): HA 3.929 3.929 4.058 -0.129 RESID 118 (A): CA 54.789 54.789 54.883 -0.093 RESID 118 (A): CB 17.480 17.480 18.644 -1.164 RESID 118 (A): H 8.215 8.215 8.184 0.031 RESID 119 (A): N 119.217 119.217 120.972 -1.755 RESID 119 (A): HA 3.851 3.851 4.023 -0.172 RESID 119 (A): CA 55.400 55.400 55.282 0.118 RESID 119 (A): CB 18.510 18.510 18.226 0.284 RESID 119 (A): H 8.289 8.289 8.574 -0.285 RESID 120 (T): N 116.263 116.263 115.370 0.893 RESID 120 (T): HA 3.734 3.734 3.869 -0.135 RESID 120 (T): CA 66.564 66.564 66.951 -0.387 RESID 120 (T): CB 68.361 68.361 68.495 -0.133 RESID 120 (T): H 8.190 8.190 7.807 0.383 RESID 121 (A): N 125.118 125.118 123.458 1.660 RESID 121 (A): HA 2.482 2.482 2.077 0.405 RESID 121 (A): CA 54.697 54.697 54.045 0.652 RESID 121 (A): CB 18.985 18.985 17.571 1.414 RESID 121 (A): H 7.865 7.865 7.139 0.726 RESID 122 (L): N 118.442 118.442 118.102 0.340 RESID 122 (L): HA 3.724 3.724 4.023 -0.299 RESID 122 (L): CA 57.918 57.918 57.700 0.217 RESID 122 (L): CB 42.013 42.013 41.647 0.366 RESID 122 (L): H 8.483 8.483 8.136 0.347 RESID 123 (R): N 116.297 116.297 115.449 0.848 RESID 123 (R): HA 4.044 4.044 4.472 -0.428 RESID 123 (R): CA 58.671 58.671 57.915 0.756 RESID 123 (R): CB 30.166 30.166 29.631 0.535 RESID 123 (R): H 7.509 7.509 8.061 -0.552 RESID 124 (S): N 113.838 113.838 114.222 -0.384 RESID 124 (S): HA 4.275 4.275 4.339 -0.064 RESID 124 (S): CA 60.327 60.327 59.810 0.517 RESID 124 (S): CB 63.919 63.919 63.258 0.661 RESID 124 (S): H 7.446 7.446 7.522 -0.076 RESID 125 (F): N 120.535 120.535 121.389 -0.854 RESID 125 (F): HA 4.525 4.525 4.432 0.093 RESID 125 (F): CA 58.152 58.152 59.925 -1.773 RESID 125 (F): CB 39.241 39.241 39.352 -0.111 RESID 125 (F): H 7.629 7.629 7.223 0.406 RESID 126 (I): N 120.901 120.901 114.673 6.228 RESID 126 (I): HA 3.994 3.994 4.871 -0.877 RESID 126 (I): CA 61.870 61.870 59.319 2.551 RESID 126 (I): CB 38.626 38.626 40.298 -1.672 RESID 126 (I): H 7.917 7.917 8.585 -0.668 RESID 127 (Q): HA 4.187 4.187 4.605 -0.418 RESID 127 (Q): CA 56.224 56.224 55.437 0.787 RESID 127 (Q): CB 29.054 29.054 29.861 -0.807 RESID 127 (Q): H 8.264 8.264 8.550 -0.286 RESID 128 (F): HA 4.685 4.685 4.328 0.357 RESID 128 (F): CA 57.534 57.534 58.092 -0.558 RESID 128 (F): CB 39.673 39.673 38.007 1.666 RESID 128 (F): H 8.071 8.071 8.214 -0.143 RESID 129 (K): HA 4.188 4.188 4.467 -0.279 RESID 129 (K): CA 56.604 56.604 55.836 0.769 RESID 129 (K): CB 32.936 32.936 32.722 0.214 RESID 129 (K): H 8.072 8.072 8.038 0.034 RESID 130 (D): N 121.605 121.605 124.643 -3.038 RESID 130 (D): HA 4.458 4.458 4.540 -0.082 RESID 130 (D): CA 54.723 54.723 55.101 -0.378 RESID 130 (D): CB 40.968 40.968 41.448 -0.480 RESID 130 (D): H 8.335 8.335 8.855 -0.520 RESID 131 (G): N 108.666 108.666 107.795 0.871 RESID 131 (G): CA 45.471 45.471 45.064 0.407 RESID 131 (G): H 8.197 8.197 8.289 -0.092 RESID 132 (A): N 123.461 123.461 122.234 1.227 RESID 132 (A): HA 4.279 4.279 4.267 0.012 RESID 132 (A): CA 52.339 52.339 51.894 0.445 RESID 132 (A): CB 19.520 19.520 20.133 -0.613 RESID 132 (A): H 7.984 7.984 7.688 0.296 RESID 133 (V): N 118.946 118.946 122.482 -3.536 RESID 133 (V): HA 3.983 3.983 3.948 0.035 RESID 133 (V): CA 62.233 62.233 63.257 -1.024 RESID 133 (V): CB 32.664 32.664 30.968 1.696 RESID 133 (V): H 7.983 7.983 8.605 -0.622 RESID 134 (L): N 125.915 125.915 129.132 -3.217 RESID 134 (L): HA 4.307 4.307 4.504 -0.197 RESID 134 (L): CA 54.774 54.774 55.210 -0.436 RESID 134 (L): CB 42.328 42.328 42.790 -0.462 RESID 134 (L): H 8.217 8.217 8.272 -0.055 RESID 135 (S): N 117.832 117.832 111.476 6.356 RESID 135 (S): HA 4.667 4.667 4.827 -0.160 RESID 135 (S): CA 56.095 56.095 56.058 0.037 RESID 135 (S): CB 63.549 63.549 65.184 -1.635 RESID 135 (S): H 8.173 8.173 7.480 0.693 RESID 136 (P): HA 4.355 4.355 4.543 -0.188 RESID 136 (P): CA 63.091 63.091 63.247 -0.156 RESID 136 (P): CB 31.996 31.996 30.226 1.770 RESID 137 (L): N 121.777 121.777 118.070 3.707 RESID 137 (L): HA 4.271 4.271 4.736 -0.465 RESID 137 (L): CA 55.050 55.050 54.381 0.669 RESID 137 (L): CB 42.372 42.372 44.250 -1.878 RESID 137 (L): H 8.120 8.120 7.743 0.377 RESID 139 (P): HA 4.315 4.315 4.588 -0.273 RESID 139 (P): CA 63.811 63.811 62.469 1.342 RESID 139 (P): CB 32.027 32.027 32.441 -0.415 N HA C CA CB H RESID 60 (P): ----- -0.469 ----- 0.976 -0.453 ----- RESID 61 (Q): ----- -0.165 ----- -0.768 0.884 ----- RESID 64 (N): -5.172 -0.166 ----- -0.267 -1.356 -0.171 RESID 65 (T): -0.503 -0.451 ----- 0.244 -0.974 -0.674 RESID 66 (V): -0.042 -0.442 ----- -0.700 0.998 -0.699 RESID 67 (A): 1.209 0.056 ----- -0.296 -0.043 -0.038 RESID 68 (M): -0.147 -0.182 ----- 1.201 1.570 0.549 RESID 69 (L): 1.468 -0.034 ----- -0.251 -0.759 -0.136 RESID 70 (N): 1.899 -0.114 ----- -0.837 0.128 0.297 RESID 71 (E): -2.016 -0.240 ----- 0.392 0.005 -0.315 RESID 72 (L): 0.348 -0.073 ----- 0.239 0.315 0.108 RESID 73 (R): 4.138 0.042 ----- 0.036 -0.846 -0.058 RESID 74 (H): 2.471 -0.198 ----- 0.877 -1.209 0.480 RESID 75 (G): 1.053 ----- ----- 1.591 ----- -0.380 RESID 76 (L): 2.227 -0.581 ----- 0.995 -0.860 0.670 RESID 77 (I): -1.322 -0.229 ----- -0.755 0.076 -0.027 RESID 78 (Y): -0.753 0.272 ----- -1.215 -0.428 -0.210 RESID 79 (K): 1.756 ----- ----- ----- -0.216 0.537 RESID 80 (L): -2.797 -0.178 ----- 0.100 -0.169 -0.344 RESID 81 (E): 4.474 -0.219 ----- 0.616 ----- 0.139 RESID 82 (S): -6.893 -0.226 ----- 0.026 -1.917 0.035 RESID 83 (Q): ----- -0.234 ----- 0.070 -0.090 ----- RESID 84 (T): 0.039 -0.072 ----- -1.212 -0.871 -0.319 RESID 85 (G): -0.531 ----- ----- -0.841 ----- -0.236 RESID 86 (P): ----- -0.266 ----- 0.105 -1.273 ----- RESID 87 (V): ----- -0.390 ----- 1.831 -0.118 ----- RESID 88 (H): 4.514 -0.158 ----- -1.048 0.156 0.173 RESID 89 (A): 1.800 -0.108 ----- 0.534 -1.275 -0.245 RESID 90 (P): ----- -0.161 ----- 0.351 0.325 ----- RESID 91 (L): -4.712 -0.771 ----- -0.077 0.926 -0.288 RESID 92 (F): -0.680 -0.188 ----- 1.380 -0.493 -0.666 RESID 93 (T): -4.242 0.177 ----- 0.054 0.547 -0.773 RESID 94 (I): 1.206 0.101 ----- -1.459 1.283 -0.036 RESID 95 (S): -2.805 0.387 ----- -1.830 2.064 0.462 RESID 96 (V): -4.497 -0.354 ----- 0.476 0.279 -0.186 RESID 97 (E): -0.761 0.254 ----- -0.831 0.010 -0.824 RESID 98 (V): -2.177 -0.220 ----- -0.125 0.191 -0.142 RESID 99 (D): 4.194 -0.121 ----- -0.335 -1.654 0.137 RESID 100 (G): -0.424 ----- ----- 0.570 ----- 0.633 RESID 101 (Q): -1.018 0.026 ----- -0.648 0.966 -0.304 RESID 102 (K): -2.394 -0.134 ----- 1.182 1.526 -0.089 RESID 103 (Y): -0.436 0.093 ----- 0.374 0.334 -0.379 RESID 104 (L): -2.504 0.189 ----- 0.335 0.222 -0.202 RESID 105 (G): -7.492 ----- ----- -0.630 ----- -0.152 RESID 106 (Q): -5.856 0.448 ----- -0.560 1.964 -0.209 RESID 107 (G): -5.849 ----- ----- 1.782 ----- -0.655 RESID 108 (R): 0.387 -0.452 ----- 1.324 -0.729 0.208 RESID 109 (S): -1.846 1.424 ----- -0.615 0.487 0.103 RESID 110 (K): -0.101 -0.575 ----- -0.612 -0.906 0.444 RESID 111 (K): -1.854 -0.309 ----- 0.366 0.448 0.028 RESID 112 (V): -0.547 -0.020 ----- 0.367 0.633 -0.567 RESID 113 (A): 0.380 -0.399 ----- 0.220 -0.199 -0.605 RESID 114 (R): -2.210 -0.393 ----- 0.698 0.254 0.025 RESID 115 (I): -1.020 -0.134 ----- -1.039 0.117 -0.994 RESID 116 (E): 0.901 0.287 ----- -1.631 0.084 -0.003 RESID 117 (A): 4.699 -0.325 ----- 0.352 -0.867 0.104 RESID 118 (A): -2.631 -0.129 ----- -0.093 -1.164 0.031 RESID 119 (A): -1.755 -0.172 ----- 0.118 0.284 -0.285 RESID 120 (T): 0.893 -0.135 ----- -0.387 -0.133 0.383 RESID 121 (A): 1.660 0.405 ----- 0.652 1.414 0.726 RESID 122 (L): 0.340 -0.299 ----- 0.217 0.366 0.347 RESID 123 (R): 0.848 -0.428 ----- 0.756 0.535 -0.552 RESID 124 (S): -0.384 -0.064 ----- 0.517 0.661 -0.076 RESID 125 (F): -0.854 0.093 ----- -1.773 -0.111 0.406 RESID 126 (I): 6.228 -0.877 ----- 2.551 -1.672 -0.668 RESID 127 (Q): ----- -0.418 ----- 0.787 -0.807 -0.286 RESID 128 (F): ----- 0.357 ----- -0.558 1.666 -0.143 RESID 129 (K): ----- -0.279 ----- 0.769 0.214 0.034 RESID 130 (D): -3.038 -0.082 ----- -0.378 -0.480 -0.520 RESID 131 (G): 0.871 ----- ----- 0.407 ----- -0.092 RESID 132 (A): 1.227 0.012 ----- 0.445 -0.613 0.296 RESID 133 (V): -3.536 0.035 ----- -1.024 1.696 -0.622 RESID 134 (L): -3.217 -0.197 ----- -0.436 -0.462 -0.055 RESID 135 (S): 6.356 -0.160 ----- 0.037 -1.635 0.693 RESID 136 (P): ----- -0.188 ----- -0.156 1.770 ----- RESID 137 (L): 3.707 -0.465 ----- 0.669 -1.878 0.377 RESID 139 (P): ----- -0.273 ----- 1.342 -0.415 ----- DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 66 Average Difference: 0.420 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 83 Average Difference: 0.124 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 77 Average Difference: -0.048 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 71 Average Difference: 0.005 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 69 Average Difference: 0.084 +/- 0.403 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.761 -0.388 RESID 59 (I): CA 58.391 58.391 57.578 0.813 RESID 59 (I): CB 38.566 38.566 38.260 0.306 RESID 60 (P): HA 4.361 4.361 4.364 -0.003 RESID 60 (P): CA 63.120 63.120 62.834 0.286 RESID 60 (P): CB 32.137 32.137 32.026 0.111 RESID 61 (Q): HA 4.468 4.468 4.216 0.252 RESID 61 (Q): CA 53.462 53.462 55.896 -2.434 RESID 61 (Q): CB 29.070 29.070 26.909 2.161 RESID 64 (N): N 112.666 112.666 118.541 -5.875 RESID 64 (N): HA 4.695 4.695 4.765 -0.070 RESID 64 (N): CA 51.708 51.708 51.516 0.192 RESID 64 (N): CB 38.534 38.534 39.304 -0.770 RESID 64 (N): H 7.530 7.530 7.626 -0.096 RESID 65 (T): N 112.254 112.254 113.461 -1.207 RESID 65 (T): HA 3.693 3.693 4.025 -0.332 RESID 65 (T): CA 65.032 65.032 64.879 0.153 RESID 65 (T): CB 67.649 67.649 68.611 -0.962 RESID 65 (T): H 7.961 7.961 8.646 -0.685 RESID 66 (V): N 122.266 122.266 122.624 -0.358 RESID 66 (V): HA 3.391 3.391 3.922 -0.531 RESID 66 (V): CA 65.741 65.741 66.483 -0.742 RESID 66 (V): CB 31.830 31.830 31.228 0.602 RESID 66 (V): H 7.051 7.051 7.923 -0.872 RESID 67 (A): N 122.426 122.426 121.475 0.951 RESID 67 (A): HA 4.050 4.050 4.622 -0.572 RESID 67 (A): CA 54.676 54.676 54.536 0.140 RESID 67 (A): CB 18.280 18.280 18.540 -0.260 RESID 67 (A): H 7.571 7.571 7.696 -0.125 RESID 68 (M): N 117.336 117.336 117.700 -0.364 RESID 68 (M): HA 3.951 3.951 4.145 -0.194 RESID 68 (M): CA 58.956 58.956 57.904 1.052 RESID 68 (M): CB 33.342 33.342 31.811 1.531 RESID 68 (M): H 8.052 8.052 7.507 0.545 RESID 69 (L): N 120.553 120.553 119.490 1.063 RESID 69 (L): HA 3.979 3.979 3.949 0.030 RESID 69 (L): CA 57.932 57.932 57.793 0.139 RESID 69 (L): CB 40.890 40.890 41.421 -0.531 RESID 69 (L): H 8.300 8.300 8.370 -0.070 RESID 70 (N): N 116.388 116.388 116.773 -0.385 RESID 70 (N): HA 4.609 4.609 4.486 0.123 RESID 70 (N): CA 54.817 54.817 55.910 -1.093 RESID 70 (N): CB 38.505 38.505 38.499 0.006 RESID 70 (N): H 7.953 7.953 7.851 0.102 RESID 71 (E): N 115.648 115.648 119.016 -3.368 RESID 71 (E): HA 4.039 4.039 4.191 -0.152 RESID 71 (E): CA 57.909 57.909 58.153 -0.243 RESID 71 (E): CB 29.791 29.791 29.380 0.411 RESID 71 (E): H 7.299 7.299 7.683 -0.384 RESID 72 (L): N 118.197 118.197 118.784 -0.587 RESID 72 (L): HA 4.158 4.158 4.166 -0.008 RESID 72 (L): CA 56.127 56.127 56.285 -0.158 RESID 72 (L): CB 43.514 43.514 42.827 0.687 RESID 72 (L): H 7.264 7.264 7.106 0.158 RESID 73 (R): N 120.223 120.223 116.157 4.066 RESID 73 (R): HA 4.490 4.490 4.412 0.078 RESID 73 (R): CA 53.213 53.213 53.515 -0.302 RESID 73 (R): CB 32.939 32.939 32.622 0.317 RESID 73 (R): H 8.130 8.130 7.727 0.403 RESID 74 (H): N 120.786 120.786 117.572 3.214 RESID 74 (H): HA 4.698 4.698 4.635 0.063 RESID 74 (H): CA 55.596 55.596 54.929 0.667 RESID 74 (H): CB 30.711 30.711 31.079 -0.368 RESID 74 (H): H 8.384 8.384 8.090 0.294 RESID 75 (G): N 110.040 110.040 106.017 4.023 RESID 75 (G): CA 46.436 46.436 45.360 1.076 RESID 75 (G): H 8.443 8.443 8.384 0.059 RESID 76 (L): N 119.337 119.337 116.306 3.031 RESID 76 (L): HA 4.167 4.167 4.815 -0.648 RESID 76 (L): CA 55.160 55.160 54.265 0.895 RESID 76 (L): CB 41.859 41.859 42.068 -0.209 RESID 76 (L): H 8.004 8.004 7.501 0.503 RESID 77 (I): N 121.552 121.552 123.734 -2.182 RESID 77 (I): HA 4.211 4.211 4.542 -0.331 RESID 77 (I): CA 59.758 59.758 60.276 -0.518 RESID 77 (I): CB 39.896 39.896 39.647 0.249 RESID 77 (I): H 8.219 8.219 7.955 0.264 RESID 78 (Y): N 127.812 127.812 129.232 -1.420 RESID 78 (Y): HA 5.079 5.079 4.801 0.278 RESID 78 (Y): CA 56.890 56.890 58.037 -1.147 RESID 78 (Y): CB 38.574 38.574 38.488 0.086 RESID 78 (Y): H 8.660 8.660 8.935 -0.275 RESID 79 (K): N 125.857 125.857 123.596 2.261 RESID 79 (K): CB 35.505 35.505 35.538 -0.033 RESID 79 (K): H 9.271 9.271 9.075 0.196 RESID 80 (L): N 125.551 125.551 128.605 -3.054 RESID 80 (L): HA 4.441 4.441 4.521 -0.080 RESID 80 (L): CA 55.114 55.114 55.514 -0.400 RESID 80 (L): CB 41.248 41.248 41.636 -0.388 RESID 80 (L): H 8.721 8.721 9.084 -0.363 RESID 81 (E): N 130.089 130.089 126.109 3.980 RESID 81 (E): HA 4.251 4.251 4.438 -0.187 RESID 81 (E): CA 57.379 57.379 56.992 0.387 RESID 81 (E): H 9.050 9.050 9.099 -0.049 RESID 82 (S): N 107.868 107.868 114.800 -6.932 RESID 82 (S): HA 4.488 4.488 4.632 -0.144 RESID 82 (S): CA 57.958 57.958 57.804 0.154 RESID 82 (S): CB 64.920 64.920 65.963 -1.043 RESID 82 (S): H 7.612 7.612 7.663 -0.051 RESID 83 (Q): HA 4.868 4.868 4.771 0.097 RESID 83 (Q): CA 55.060 55.060 54.845 0.215 RESID 83 (Q): CB 30.969 30.969 31.001 -0.032 RESID 84 (T): N 116.989 116.989 117.667 -0.678 RESID 84 (T): HA 4.667 4.667 4.780 -0.113 RESID 84 (T): CA 59.866 59.866 60.554 -0.688 RESID 84 (T): CB 71.445 71.445 70.964 0.481 RESID 84 (T): H 8.478 8.478 8.721 -0.243 RESID 85 (G): N 107.727 107.727 106.978 0.749 RESID 85 (G): CA 43.945 43.945 44.485 -0.540 RESID 85 (G): H 8.222 8.222 8.412 -0.190 RESID 86 (P): HA 4.396 4.396 4.559 -0.163 RESID 86 (P): CA 62.094 62.094 61.971 0.123 RESID 86 (P): CB 32.248 32.248 33.346 -1.099 RESID 87 (V): HA 3.575 3.575 3.997 -0.422 RESID 87 (V): CA 65.301 65.301 63.336 1.965 RESID 87 (V): CB 31.626 31.626 32.083 -0.457 RESID 88 (H): N 121.893 121.893 118.278 3.615 RESID 88 (H): HA 4.546 4.546 4.632 -0.086 RESID 88 (H): CA 56.088 56.088 57.221 -1.133 RESID 88 (H): CB 30.488 30.488 30.401 0.088 RESID 88 (H): H 8.350 8.350 8.177 0.173 RESID 89 (A): N 124.247 124.247 122.061 2.186 RESID 89 (A): HA 4.513 4.513 4.596 -0.083 RESID 89 (A): CA 50.759 50.759 50.343 0.416 RESID 89 (A): CB 18.473 18.473 19.753 -1.280 RESID 89 (A): H 7.248 7.248 7.514 -0.266 RESID 90 (P): HA 4.316 4.316 4.483 -0.167 RESID 90 (P): CA 62.981 62.981 62.552 0.429 RESID 90 (P): CB 32.934 32.934 32.370 0.563 RESID 91 (L): N 119.038 119.038 123.100 -4.062 RESID 91 (L): HA 4.394 4.394 5.143 -0.749 RESID 91 (L): CA 53.586 53.586 53.711 -0.125 RESID 91 (L): CB 44.063 44.063 42.889 1.174 RESID 91 (L): H 8.351 8.351 8.468 -0.117 RESID 92 (F): N 126.372 126.372 126.961 -0.589 RESID 92 (F): HA 4.876 4.876 4.892 -0.016 RESID 92 (F): CA 57.788 57.788 56.619 1.169 RESID 92 (F): CB 40.971 40.971 41.451 -0.480 RESID 92 (F): H 9.079 9.079 9.684 -0.605 RESID 93 (T): N 117.069 117.069 121.646 -4.577 RESID 93 (T): HA 5.264 5.264 4.944 0.320 RESID 93 (T): CA 62.174 62.174 62.226 -0.052 RESID 93 (T): CB 69.926 69.926 68.952 0.974 RESID 93 (T): H 8.607 8.607 9.248 -0.641 RESID 94 (I): N 130.160 130.160 129.182 0.978 RESID 94 (I): HA 5.190 5.190 4.680 0.510 RESID 94 (I): CA 57.756 57.756 59.437 -1.681 RESID 94 (I): CB 40.495 40.495 39.098 1.397 RESID 94 (I): H 9.322 9.322 9.206 0.116 RESID 95 (S): N 119.865 119.865 123.904 -4.039 RESID 95 (S): HA 5.880 5.880 5.255 0.625 RESID 95 (S): CA 54.841 54.841 56.155 -1.314 RESID 95 (S): CB 67.727 67.727 64.271 3.456 RESID 95 (S): H 9.673 9.673 9.317 0.356 RESID 96 (V): N 118.215 118.215 126.025 -7.810 RESID 96 (V): HA 4.568 4.568 5.085 -0.517 RESID 96 (V): CA 59.809 59.809 59.743 0.066 RESID 96 (V): CB 35.493 35.493 34.825 0.668 RESID 96 (V): H 8.877 8.877 9.247 -0.370 RESID 97 (E): N 128.740 128.740 130.322 -1.582 RESID 97 (E): HA 5.192 5.192 4.897 0.295 RESID 97 (E): CA 54.513 54.513 55.339 -0.826 RESID 97 (E): CB 31.012 31.012 30.722 0.290 RESID 97 (E): H 7.845 7.845 8.232 -0.387 RESID 98 (V): N 125.354 125.354 126.954 -1.600 RESID 98 (V): HA 4.208 4.208 4.379 -0.171 RESID 98 (V): CA 61.218 61.218 61.527 -0.309 RESID 98 (V): CB 34.395 34.395 33.914 0.481 RESID 98 (V): H 8.995 8.995 9.236 -0.241 RESID 99 (D): N 129.856 129.856 126.738 3.118 RESID 99 (D): HA 4.228 4.228 4.321 -0.093 RESID 99 (D): CA 55.141 55.141 55.616 -0.475 RESID 99 (D): CB 39.108 39.108 40.695 -1.587 RESID 99 (D): H 9.451 9.451 9.388 0.063 RESID 100 (G): N 103.064 103.064 103.143 -0.079 RESID 100 (G): CA 45.400 45.400 44.882 0.518 RESID 100 (G): H 8.645 8.645 8.569 0.076 RESID 101 (Q): N 119.911 119.911 121.565 -1.654 RESID 101 (Q): HA 4.412 4.412 4.350 0.062 RESID 101 (Q): CA 53.539 53.539 53.950 -0.411 RESID 101 (Q): CB 31.147 31.147 30.119 1.028 RESID 101 (Q): H 7.647 7.647 7.965 -0.318 RESID 102 (K): N 122.685 122.685 127.950 -5.265 RESID 102 (K): HA 4.456 4.456 4.438 0.018 RESID 102 (K): CA 56.222 56.222 55.609 0.613 RESID 102 (K): CB 34.054 34.054 32.310 1.744 RESID 102 (K): H 8.211 8.211 8.508 -0.297 RESID 103 (Y): N 125.300 125.300 126.663 -1.363 RESID 103 (Y): HA 4.625 4.625 4.454 0.171 RESID 103 (Y): CA 57.718 57.718 57.325 0.393 RESID 103 (Y): CB 40.248 40.248 39.951 0.297 RESID 103 (Y): H 8.806 8.806 9.223 -0.417 RESID 104 (L): N 121.590 121.590 124.066 -2.476 RESID 104 (L): HA 5.330 5.330 5.096 0.234 RESID 104 (L): CA 54.086 54.086 53.898 0.188 RESID 104 (L): CB 45.352 45.352 45.448 -0.096 RESID 104 (L): H 8.521 8.521 8.709 -0.188 RESID 105 (G): N 107.496 107.496 112.312 -4.816 RESID 105 (G): CA 44.243 44.243 44.785 -0.542 RESID 105 (G): H 9.071 9.071 9.238 -0.167 RESID 106 (Q): N 118.792 118.792 124.314 -5.522 RESID 106 (Q): HA 6.052 6.052 5.581 0.471 RESID 106 (Q): CA 53.454 53.454 54.228 -0.775 RESID 106 (Q): CB 33.812 33.812 31.675 2.137 RESID 106 (Q): H 8.423 8.423 8.635 -0.212 RESID 107 (G): N 103.848 103.848 110.786 -6.938 RESID 107 (G): CA 45.456 45.456 44.605 0.851 RESID 107 (G): H 8.378 8.378 8.949 -0.571 RESID 108 (R): N 118.986 118.986 118.184 0.802 RESID 108 (R): HA 4.772 4.772 5.230 -0.458 RESID 108 (R): CA 56.495 56.495 55.220 1.275 RESID 108 (R): CB 29.601 29.601 30.966 -1.365 RESID 108 (R): H 9.003 9.003 8.558 0.445 RESID 109 (S): N 110.100 110.100 111.710 -1.610 RESID 109 (S): HA 4.560 4.560 3.310 1.250 RESID 109 (S): CA 55.715 55.715 56.515 -0.800 RESID 109 (S): CB 66.321 66.321 66.087 0.234 RESID 109 (S): H 7.488 7.488 7.182 0.306 RESID 110 (K): N 123.195 123.195 122.870 0.325 RESID 110 (K): HA 3.260 3.260 3.831 -0.571 RESID 110 (K): CA 60.516 60.516 60.694 -0.178 RESID 110 (K): CB 31.386 31.386 32.132 -0.746 RESID 110 (K): H 8.591 8.591 8.048 0.543 RESID 111 (K): N 117.995 117.995 119.678 -1.683 RESID 111 (K): HA 3.710 3.710 3.883 -0.173 RESID 111 (K): CA 59.755 59.755 59.849 -0.094 RESID 111 (K): CB 32.413 32.413 31.778 0.635 RESID 111 (K): H 8.041 8.041 8.168 -0.127 RESID 112 (V): N 117.800 117.800 118.262 -0.462 RESID 112 (V): HA 3.577 3.577 3.624 -0.047 RESID 112 (V): CA 66.038 66.038 65.631 0.407 RESID 112 (V): CB 32.084 32.084 31.507 0.577 RESID 112 (V): H 7.336 7.336 7.829 -0.493 RESID 113 (A): N 121.915 121.915 121.773 0.142 RESID 113 (A): HA 3.643 3.643 4.016 -0.373 RESID 113 (A): CA 55.665 55.665 55.452 0.213 RESID 113 (A): CB 18.194 18.194 18.337 -0.143 RESID 113 (A): H 7.863 7.863 8.592 -0.729 RESID 114 (R): N 117.110 117.110 119.071 -1.961 RESID 114 (R): HA 3.678 3.678 4.096 -0.418 RESID 114 (R): CA 60.340 60.340 59.564 0.776 RESID 114 (R): CB 30.525 30.525 30.179 0.346 RESID 114 (R): H 7.996 7.996 8.067 -0.071 RESID 115 (I): N 119.448 119.448 120.204 -0.756 RESID 115 (I): HA 3.541 3.541 3.740 -0.199 RESID 115 (I): CA 64.389 64.389 65.148 -0.759 RESID 115 (I): CB 37.890 37.890 37.923 -0.033 RESID 115 (I): H 7.359 7.359 7.700 -0.341 RESID 116 (E): N 120.002 120.002 118.879 1.123 RESID 116 (E): HA 4.226 4.226 3.998 0.228 RESID 116 (E): CA 58.472 58.472 59.411 -0.939 RESID 116 (E): CB 29.371 29.371 28.746 0.625 RESID 116 (E): H 8.441 8.441 8.515 -0.074 RESID 117 (A): N 126.793 126.793 122.310 4.483 RESID 117 (A): HA 3.816 3.816 4.292 -0.476 RESID 117 (A): CA 55.569 55.569 55.072 0.497 RESID 117 (A): CB 17.593 17.593 18.349 -0.756 RESID 117 (A): H 8.488 8.488 8.317 0.171 RESID 118 (A): N 118.014 118.014 120.518 -2.504 RESID 118 (A): HA 3.929 3.929 4.097 -0.168 RESID 118 (A): CA 54.789 54.789 54.775 0.014 RESID 118 (A): CB 17.480 17.480 18.411 -0.931 RESID 118 (A): H 8.215 8.215 8.026 0.189 RESID 119 (A): N 119.217 119.217 120.987 -1.770 RESID 119 (A): HA 3.851 3.851 4.037 -0.186 RESID 119 (A): CA 55.400 55.400 55.370 0.030 RESID 119 (A): CB 18.510 18.510 18.219 0.291 RESID 119 (A): H 8.289 8.289 8.467 -0.178 RESID 120 (T): N 116.263 116.263 115.104 1.159 RESID 120 (T): HA 3.734 3.734 3.944 -0.210 RESID 120 (T): CA 66.564 66.564 66.749 -0.184 RESID 120 (T): CB 68.361 68.361 68.582 -0.221 RESID 120 (T): H 8.190 8.190 7.578 0.612 RESID 121 (A): N 125.118 125.118 123.937 1.181 RESID 121 (A): HA 2.482 2.482 2.131 0.351 RESID 121 (A): CA 54.697 54.697 54.290 0.407 RESID 121 (A): CB 18.985 18.985 17.710 1.275 RESID 121 (A): H 7.865 7.865 7.396 0.469 RESID 122 (L): N 118.442 118.442 117.973 0.469 RESID 122 (L): HA 3.724 3.724 4.026 -0.302 RESID 122 (L): CA 57.918 57.918 57.740 0.178 RESID 122 (L): CB 42.013 42.013 41.674 0.339 RESID 122 (L): H 8.483 8.483 8.180 0.303 RESID 123 (R): N 116.297 116.297 114.816 1.481 RESID 123 (R): HA 4.044 4.044 4.472 -0.428 RESID 123 (R): CA 58.671 58.671 57.877 0.794 RESID 123 (R): CB 30.166 30.166 29.647 0.519 RESID 123 (R): H 7.509 7.509 7.785 -0.276 RESID 124 (S): N 113.838 113.838 113.447 0.391 RESID 124 (S): HA 4.275 4.275 4.449 -0.174 RESID 124 (S): CA 60.327 60.327 59.251 1.076 RESID 124 (S): CB 63.919 63.919 63.651 0.268 RESID 124 (S): H 7.446 7.446 7.489 -0.043 RESID 125 (F): N 120.535 120.535 119.854 0.681 RESID 125 (F): HA 4.525 4.525 4.423 0.102 RESID 125 (F): CA 58.152 58.152 59.768 -1.616 RESID 125 (F): CB 39.241 39.241 39.744 -0.503 RESID 125 (F): H 7.629 7.629 7.435 0.194 RESID 126 (I): N 120.901 120.901 115.820 5.081 RESID 126 (I): HA 3.994 3.994 4.455 -0.461 RESID 126 (I): CA 61.870 61.870 59.495 2.375 RESID 126 (I): CB 38.626 38.626 40.109 -1.483 RESID 126 (I): H 7.917 7.917 8.006 -0.089 RESID 127 (Q): HA 4.187 4.187 4.630 -0.443 RESID 127 (Q): CA 56.224 56.224 54.992 1.232 RESID 127 (Q): CB 29.054 29.054 31.058 -2.004 RESID 127 (Q): H 8.264 8.264 8.297 -0.033 RESID 128 (F): HA 4.685 4.685 4.704 -0.019 RESID 128 (F): CA 57.534 57.534 58.620 -1.087 RESID 128 (F): CB 39.673 39.673 39.653 0.021 RESID 128 (F): H 8.071 8.071 8.655 -0.584 RESID 129 (K): HA 4.188 4.188 4.427 -0.239 RESID 129 (K): CA 56.604 56.604 56.119 0.485 RESID 129 (K): CB 32.936 32.936 32.832 0.104 RESID 129 (K): H 8.072 8.072 7.795 0.277 RESID 130 (D): N 121.605 121.605 122.101 -0.496 RESID 130 (D): HA 4.458 4.458 4.695 -0.237 RESID 130 (D): CA 54.723 54.723 54.740 -0.017 RESID 130 (D): CB 40.968 40.968 41.145 -0.177 RESID 130 (D): H 8.335 8.335 8.802 -0.467 RESID 131 (G): N 108.666 108.666 108.571 0.095 RESID 131 (G): CA 45.471 45.471 45.153 0.319 RESID 131 (G): H 8.197 8.197 8.202 -0.005 RESID 132 (A): N 123.461 123.461 123.777 -0.316 RESID 132 (A): HA 4.279 4.279 4.649 -0.370 RESID 132 (A): CA 52.339 52.339 51.244 1.095 RESID 132 (A): CB 19.520 19.520 20.436 -0.916 RESID 132 (A): H 7.984 7.984 7.659 0.325 RESID 133 (V): N 118.946 118.946 118.518 0.428 RESID 133 (V): HA 3.983 3.983 4.396 -0.413 RESID 133 (V): CA 62.233 62.233 61.944 0.289 RESID 133 (V): CB 32.664 32.664 32.420 0.244 RESID 133 (V): H 7.983 7.983 8.125 -0.142 RESID 134 (L): N 125.915 125.915 125.156 0.759 RESID 134 (L): HA 4.307 4.307 4.770 -0.463 RESID 134 (L): CA 54.774 54.774 54.062 0.712 RESID 134 (L): CB 42.328 42.328 41.355 0.973 RESID 134 (L): H 8.217 8.217 8.382 -0.165 RESID 135 (S): N 117.832 117.832 121.518 -3.686 RESID 135 (S): HA 4.667 4.667 4.626 0.041 RESID 135 (S): CA 56.095 56.095 56.844 -0.749 RESID 135 (S): CB 63.549 63.549 63.282 0.267 RESID 135 (S): H 8.173 8.173 8.629 -0.456 RESID 136 (P): HA 4.355 4.355 4.490 -0.135 RESID 136 (P): CA 63.091 63.091 63.327 -0.236 RESID 136 (P): CB 31.996 31.996 31.677 0.319 RESID 137 (L): N 121.777 121.777 124.494 -2.717 RESID 137 (L): HA 4.271 4.271 4.691 -0.420 RESID 137 (L): CA 55.050 55.050 53.485 1.565 RESID 137 (L): CB 42.372 42.372 44.423 -2.051 RESID 137 (L): H 8.120 8.120 7.993 0.127 RESID 139 (P): HA 4.315 4.315 4.627 -0.312 RESID 139 (P): CA 63.811 63.811 62.439 1.372 RESID 139 (P): CB 32.027 32.027 30.183 1.844 N HA C CA CB H RESID 60 (P): ----- -0.003 ----- 0.286 0.111 ----- RESID 61 (Q): ----- 0.252 ----- -2.434 2.161 ----- RESID 64 (N): -5.875 -0.070 ----- 0.192 -0.770 -0.096 RESID 65 (T): -1.207 -0.332 ----- 0.153 -0.962 -0.685 RESID 66 (V): -0.358 -0.531 ----- -0.742 0.602 -0.872 RESID 67 (A): 0.951 -0.572 ----- 0.140 -0.260 -0.125 RESID 68 (M): -0.364 -0.194 ----- 1.052 1.531 0.545 RESID 69 (L): 1.063 0.030 ----- 0.139 -0.531 -0.070 RESID 70 (N): -0.385 0.123 ----- -1.093 0.006 0.102 RESID 71 (E): -3.368 -0.152 ----- -0.243 0.411 -0.384 RESID 72 (L): -0.587 -0.008 ----- -0.158 0.687 0.158 RESID 73 (R): 4.066 0.078 ----- -0.302 0.317 0.403 RESID 74 (H): 3.214 0.063 ----- 0.667 -0.368 0.294 RESID 75 (G): 4.023 ----- ----- 1.076 ----- 0.059 RESID 76 (L): 3.031 -0.648 ----- 0.895 -0.209 0.503 RESID 77 (I): -2.182 -0.331 ----- -0.518 0.249 0.264 RESID 78 (Y): -1.420 0.278 ----- -1.147 0.086 -0.275 RESID 79 (K): 2.261 ----- ----- ----- -0.033 0.196 RESID 80 (L): -3.054 -0.080 ----- -0.400 -0.388 -0.363 RESID 81 (E): 3.980 -0.187 ----- 0.387 ----- -0.049 RESID 82 (S): -6.932 -0.144 ----- 0.154 -1.043 -0.051 RESID 83 (Q): ----- 0.097 ----- 0.215 -0.032 ----- RESID 84 (T): -0.678 -0.113 ----- -0.688 0.481 -0.243 RESID 85 (G): 0.749 ----- ----- -0.540 ----- -0.190 RESID 86 (P): ----- -0.163 ----- 0.123 -1.099 ----- RESID 87 (V): ----- -0.422 ----- 1.965 -0.457 ----- RESID 88 (H): 3.615 -0.086 ----- -1.133 0.088 0.173 RESID 89 (A): 2.186 -0.083 ----- 0.416 -1.280 -0.266 RESID 90 (P): ----- -0.167 ----- 0.429 0.563 ----- RESID 91 (L): -4.062 -0.749 ----- -0.125 1.174 -0.117 RESID 92 (F): -0.589 -0.016 ----- 1.169 -0.480 -0.605 RESID 93 (T): -4.577 0.320 ----- -0.052 0.974 -0.641 RESID 94 (I): 0.978 0.510 ----- -1.681 1.397 0.116 RESID 95 (S): -4.039 0.625 ----- -1.314 3.456 0.356 RESID 96 (V): -7.810 -0.517 ----- 0.066 0.668 -0.370 RESID 97 (E): -1.582 0.295 ----- -0.826 0.290 -0.387 RESID 98 (V): -1.600 -0.171 ----- -0.309 0.481 -0.241 RESID 99 (D): 3.118 -0.093 ----- -0.475 -1.587 0.063 RESID 100 (G): -0.079 ----- ----- 0.518 ----- 0.076 RESID 101 (Q): -1.654 0.062 ----- -0.411 1.028 -0.318 RESID 102 (K): -5.265 0.018 ----- 0.613 1.744 -0.297 RESID 103 (Y): -1.363 0.171 ----- 0.393 0.297 -0.417 RESID 104 (L): -2.476 0.234 ----- 0.188 -0.096 -0.188 RESID 105 (G): -4.816 ----- ----- -0.542 ----- -0.167 RESID 106 (Q): -5.522 0.471 ----- -0.775 2.137 -0.212 RESID 107 (G): -6.938 ----- ----- 0.851 ----- -0.571 RESID 108 (R): 0.802 -0.458 ----- 1.275 -1.365 0.445 RESID 109 (S): -1.610 1.250 ----- -0.800 0.234 0.306 RESID 110 (K): 0.325 -0.571 ----- -0.178 -0.746 0.543 RESID 111 (K): -1.683 -0.173 ----- -0.094 0.635 -0.127 RESID 112 (V): -0.462 -0.047 ----- 0.407 0.577 -0.493 RESID 113 (A): 0.142 -0.373 ----- 0.213 -0.143 -0.729 RESID 114 (R): -1.961 -0.418 ----- 0.776 0.346 -0.071 RESID 115 (I): -0.756 -0.199 ----- -0.759 -0.033 -0.341 RESID 116 (E): 1.123 0.228 ----- -0.939 0.625 -0.074 RESID 117 (A): 4.483 -0.476 ----- 0.497 -0.756 0.171 RESID 118 (A): -2.504 -0.168 ----- 0.014 -0.931 0.189 RESID 119 (A): -1.770 -0.186 ----- 0.030 0.291 -0.178 RESID 120 (T): 1.159 -0.210 ----- -0.184 -0.221 0.612 RESID 121 (A): 1.181 0.351 ----- 0.407 1.275 0.469 RESID 122 (L): 0.469 -0.302 ----- 0.178 0.339 0.303 RESID 123 (R): 1.481 -0.428 ----- 0.794 0.519 -0.276 RESID 124 (S): 0.391 -0.174 ----- 1.076 0.268 -0.043 RESID 125 (F): 0.681 0.102 ----- -1.616 -0.503 0.194 RESID 126 (I): 5.081 -0.461 ----- 2.375 -1.483 -0.089 RESID 127 (Q): ----- -0.443 ----- 1.232 -2.004 -0.033 RESID 128 (F): ----- -0.019 ----- -1.087 0.021 -0.584 RESID 129 (K): ----- -0.239 ----- 0.485 0.104 0.277 RESID 130 (D): -0.496 -0.237 ----- -0.017 -0.177 -0.467 RESID 131 (G): 0.095 ----- ----- 0.319 ----- -0.005 RESID 132 (A): -0.316 -0.370 ----- 1.095 -0.916 0.325 RESID 133 (V): 0.428 -0.413 ----- 0.289 0.244 -0.142 RESID 134 (L): 0.759 -0.463 ----- 0.712 0.973 -0.165 RESID 135 (S): -3.686 0.041 ----- -0.749 0.267 -0.456 RESID 136 (P): ----- -0.135 ----- -0.236 0.319 ----- RESID 137 (L): -2.717 -0.420 ----- 1.565 -2.051 0.127 RESID 139 (P): ----- -0.312 ----- 1.372 1.844 ----- DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 66 Average Difference: 0.680 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 83 Average Difference: 0.106 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.844 ppm Count: 77 Average Difference: -0.071 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 71 Average Difference: -0.130 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 69 Average Difference: 0.076 +/- 0.340 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.691 -0.318 RESID 59 (I): CA 58.391 58.391 58.358 0.033 RESID 59 (I): CB 38.566 38.566 38.224 0.343 RESID 60 (P): HA 4.361 4.361 4.325 0.036 RESID 60 (P): CA 63.120 63.120 64.197 -1.077 RESID 60 (P): CB 32.137 32.137 32.103 0.034 RESID 61 (Q): HA 4.468 4.468 4.635 -0.167 RESID 61 (Q): CA 53.462 53.462 54.033 -0.571 RESID 61 (Q): CB 29.070 29.070 30.305 -1.235 RESID 64 (N): N 112.666 112.666 119.253 -6.587 RESID 64 (N): HA 4.695 4.695 4.821 -0.126 RESID 64 (N): CA 51.708 51.708 52.140 -0.432 RESID 64 (N): CB 38.534 38.534 39.510 -0.975 RESID 64 (N): H 7.530 7.530 7.599 -0.069 RESID 65 (T): N 112.254 112.254 113.488 -1.234 RESID 65 (T): HA 3.693 3.693 4.058 -0.364 RESID 65 (T): CA 65.032 65.032 64.780 0.252 RESID 65 (T): CB 67.649 67.649 68.949 -1.300 RESID 65 (T): H 7.961 7.961 8.621 -0.660 RESID 66 (V): N 122.266 122.266 122.139 0.127 RESID 66 (V): HA 3.391 3.391 3.826 -0.435 RESID 66 (V): CA 65.741 65.741 65.493 0.248 RESID 66 (V): CB 31.830 31.830 31.293 0.537 RESID 66 (V): H 7.051 7.051 7.973 -0.922 RESID 67 (A): N 122.426 122.426 121.430 0.996 RESID 67 (A): HA 4.050 4.050 4.018 0.033 RESID 67 (A): CA 54.676 54.676 54.978 -0.302 RESID 67 (A): CB 18.280 18.280 18.344 -0.064 RESID 67 (A): H 7.571 7.571 7.657 -0.086 RESID 68 (M): N 117.336 117.336 117.808 -0.472 RESID 68 (M): HA 3.951 3.951 4.155 -0.204 RESID 68 (M): CA 58.956 58.956 57.859 1.097 RESID 68 (M): CB 33.342 33.342 31.762 1.580 RESID 68 (M): H 8.052 8.052 7.528 0.524 RESID 69 (L): N 120.553 120.553 119.754 0.799 RESID 69 (L): HA 3.979 3.979 4.020 -0.041 RESID 69 (L): CA 57.932 57.932 58.538 -0.606 RESID 69 (L): CB 40.890 40.890 41.754 -0.864 RESID 69 (L): H 8.300 8.300 8.655 -0.355 RESID 70 (N): N 116.388 116.388 114.166 2.222 RESID 70 (N): HA 4.609 4.609 4.687 -0.078 RESID 70 (N): CA 54.817 54.817 55.739 -0.922 RESID 70 (N): CB 38.505 38.505 38.241 0.264 RESID 70 (N): H 7.953 7.953 7.755 0.198 RESID 71 (E): N 115.648 115.648 118.350 -2.702 RESID 71 (E): HA 4.039 4.039 4.247 -0.208 RESID 71 (E): CA 57.909 57.909 57.491 0.418 RESID 71 (E): CB 29.791 29.791 29.864 -0.073 RESID 71 (E): H 7.299 7.299 7.619 -0.320 RESID 72 (L): N 118.197 118.197 119.148 -0.951 RESID 72 (L): HA 4.158 4.158 4.177 -0.019 RESID 72 (L): CA 56.127 56.127 57.119 -0.992 RESID 72 (L): CB 43.514 43.514 43.009 0.505 RESID 72 (L): H 7.264 7.264 7.592 -0.328 RESID 73 (R): N 120.223 120.223 115.640 4.583 RESID 73 (R): HA 4.490 4.490 4.495 -0.005 RESID 73 (R): CA 53.213 53.213 53.165 0.048 RESID 73 (R): CB 32.939 32.939 33.383 -0.444 RESID 73 (R): H 8.130 8.130 8.123 0.007 RESID 74 (H): N 120.786 120.786 118.312 2.474 RESID 74 (H): HA 4.698 4.698 4.832 -0.135 RESID 74 (H): CA 55.596 55.596 54.616 0.980 RESID 74 (H): CB 30.711 30.711 31.995 -1.284 RESID 74 (H): H 8.384 8.384 8.026 0.358 RESID 75 (G): N 110.040 110.040 107.871 2.169 RESID 75 (G): CA 46.436 46.436 44.962 1.474 RESID 75 (G): H 8.443 8.443 8.885 -0.442 RESID 76 (L): N 119.337 119.337 116.780 2.557 RESID 76 (L): HA 4.167 4.167 4.953 -0.786 RESID 76 (L): CA 55.160 55.160 53.308 1.852 RESID 76 (L): CB 41.859 41.859 42.175 -0.316 RESID 76 (L): H 8.004 8.004 7.463 0.541 RESID 77 (I): N 121.552 121.552 124.625 -3.073 RESID 77 (I): HA 4.211 4.211 4.412 -0.201 RESID 77 (I): CA 59.758 59.758 60.366 -0.608 RESID 77 (I): CB 39.896 39.896 38.680 1.216 RESID 77 (I): H 8.219 8.219 7.840 0.379 RESID 78 (Y): N 127.812 127.812 129.487 -1.675 RESID 78 (Y): HA 5.079 5.079 4.919 0.160 RESID 78 (Y): CA 56.890 56.890 58.002 -1.113 RESID 78 (Y): CB 38.574 38.574 39.415 -0.841 RESID 78 (Y): H 8.660 8.660 8.738 -0.078 RESID 79 (K): N 125.857 125.857 123.150 2.707 RESID 79 (K): CB 35.505 35.505 36.290 -0.785 RESID 79 (K): H 9.271 9.271 8.979 0.292 RESID 80 (L): N 125.551 125.551 127.064 -1.513 RESID 80 (L): HA 4.441 4.441 4.772 -0.331 RESID 80 (L): CA 55.114 55.114 54.676 0.438 RESID 80 (L): CB 41.248 41.248 41.838 -0.590 RESID 80 (L): H 8.721 8.721 8.861 -0.140 RESID 81 (E): N 130.089 130.089 125.990 4.099 RESID 81 (E): HA 4.251 4.251 4.426 -0.175 RESID 81 (E): CA 57.379 57.379 56.601 0.778 RESID 81 (E): H 9.050 9.050 9.243 -0.193 RESID 82 (S): N 107.868 107.868 114.658 -6.790 RESID 82 (S): HA 4.488 4.488 4.637 -0.149 RESID 82 (S): CA 57.958 57.958 57.864 0.094 RESID 82 (S): CB 64.920 64.920 65.998 -1.078 RESID 82 (S): H 7.612 7.612 7.683 -0.071 RESID 83 (Q): HA 4.868 4.868 5.080 -0.212 RESID 83 (Q): CA 55.060 55.060 55.197 -0.137 RESID 83 (Q): CB 30.969 30.969 31.384 -0.415 RESID 84 (T): N 116.989 116.989 117.303 -0.314 RESID 84 (T): HA 4.667 4.667 4.756 -0.089 RESID 84 (T): CA 59.866 59.866 60.420 -0.554 RESID 84 (T): CB 71.445 71.445 71.160 0.285 RESID 84 (T): H 8.478 8.478 8.891 -0.413 RESID 85 (G): N 107.727 107.727 109.065 -1.338 RESID 85 (G): CA 43.945 43.945 44.282 -0.337 RESID 85 (G): H 8.222 8.222 8.171 0.051 RESID 86 (P): HA 4.396 4.396 4.577 -0.181 RESID 86 (P): CA 62.094 62.094 61.927 0.167 RESID 86 (P): CB 32.248 32.248 32.917 -0.669 RESID 87 (V): HA 3.575 3.575 3.921 -0.346 RESID 87 (V): CA 65.301 65.301 63.684 1.617 RESID 87 (V): CB 31.626 31.626 31.995 -0.369 RESID 88 (H): N 121.893 121.893 118.141 3.752 RESID 88 (H): HA 4.546 4.546 4.595 -0.049 RESID 88 (H): CA 56.088 56.088 57.320 -1.232 RESID 88 (H): CB 30.488 30.488 30.200 0.288 RESID 88 (H): H 8.350 8.350 8.118 0.232 RESID 89 (A): N 124.247 124.247 122.708 1.539 RESID 89 (A): HA 4.513 4.513 4.680 -0.167 RESID 89 (A): CA 50.759 50.759 49.925 0.834 RESID 89 (A): CB 18.473 18.473 19.669 -1.196 RESID 89 (A): H 7.248 7.248 7.387 -0.139 RESID 90 (P): HA 4.316 4.316 4.493 -0.177 RESID 90 (P): CA 62.981 62.981 62.322 0.659 RESID 90 (P): CB 32.934 32.934 32.377 0.557 RESID 91 (L): N 119.038 119.038 125.391 -6.353 RESID 91 (L): HA 4.394 4.394 4.984 -0.590 RESID 91 (L): CA 53.586 53.586 53.878 -0.292 RESID 91 (L): CB 44.063 44.063 42.734 1.329 RESID 91 (L): H 8.351 8.351 8.436 -0.085 RESID 92 (F): N 126.372 126.372 127.206 -0.834 RESID 92 (F): HA 4.876 4.876 4.888 -0.012 RESID 92 (F): CA 57.788 57.788 56.790 0.998 RESID 92 (F): CB 40.971 40.971 41.517 -0.546 RESID 92 (F): H 9.079 9.079 9.674 -0.595 RESID 93 (T): N 117.069 117.069 121.246 -4.177 RESID 93 (T): HA 5.264 5.264 5.003 0.261 RESID 93 (T): CA 62.174 62.174 62.110 0.064 RESID 93 (T): CB 69.926 69.926 69.096 0.830 RESID 93 (T): H 8.607 8.607 9.313 -0.706 RESID 94 (I): N 130.160 130.160 128.673 1.487 RESID 94 (I): HA 5.190 5.190 5.021 0.169 RESID 94 (I): CA 57.756 57.756 59.352 -1.596 RESID 94 (I): CB 40.495 40.495 38.971 1.524 RESID 94 (I): H 9.322 9.322 9.261 0.060 RESID 95 (S): N 119.865 119.865 123.029 -3.164 RESID 95 (S): HA 5.880 5.880 5.549 0.331 RESID 95 (S): CA 54.841 54.841 56.795 -1.954 RESID 95 (S): CB 67.727 67.727 65.421 2.306 RESID 95 (S): H 9.673 9.673 9.394 0.279 RESID 96 (V): N 118.215 118.215 124.354 -6.139 RESID 96 (V): HA 4.568 4.568 4.957 -0.389 RESID 96 (V): CA 59.809 59.809 59.396 0.413 RESID 96 (V): CB 35.493 35.493 35.240 0.253 RESID 96 (V): H 8.877 8.877 9.026 -0.149 RESID 97 (E): N 128.740 128.740 130.171 -1.431 RESID 97 (E): HA 5.192 5.192 5.069 0.123 RESID 97 (E): CA 54.513 54.513 55.087 -0.575 RESID 97 (E): CB 31.012 31.012 30.877 0.135 RESID 97 (E): H 7.845 7.845 8.147 -0.302 RESID 98 (V): N 125.354 125.354 126.541 -1.187 RESID 98 (V): HA 4.208 4.208 4.447 -0.239 RESID 98 (V): CA 61.218 61.218 61.253 -0.035 RESID 98 (V): CB 34.395 34.395 34.287 0.108 RESID 98 (V): H 8.995 8.995 9.220 -0.225 RESID 99 (D): N 129.856 129.856 126.254 3.602 RESID 99 (D): HA 4.228 4.228 4.250 -0.022 RESID 99 (D): CA 55.141 55.141 55.593 -0.452 RESID 99 (D): CB 39.108 39.108 40.708 -1.600 RESID 99 (D): H 9.451 9.451 9.289 0.162 RESID 100 (G): N 103.064 103.064 103.202 -0.138 RESID 100 (G): CA 45.400 45.400 44.857 0.543 RESID 100 (G): H 8.645 8.645 8.371 0.274 RESID 101 (Q): N 119.911 119.911 121.423 -1.512 RESID 101 (Q): HA 4.412 4.412 4.335 0.077 RESID 101 (Q): CA 53.539 53.539 54.172 -0.632 RESID 101 (Q): CB 31.147 31.147 30.284 0.863 RESID 101 (Q): H 7.647 7.647 7.935 -0.288 RESID 102 (K): N 122.685 122.685 127.242 -4.557 RESID 102 (K): HA 4.456 4.456 4.523 -0.067 RESID 102 (K): CA 56.222 56.222 55.390 0.832 RESID 102 (K): CB 34.054 34.054 32.249 1.804 RESID 102 (K): H 8.211 8.211 8.393 -0.182 RESID 103 (Y): N 125.300 125.300 125.610 -0.310 RESID 103 (Y): HA 4.625 4.625 4.472 0.153 RESID 103 (Y): CA 57.718 57.718 57.593 0.124 RESID 103 (Y): CB 40.248 40.248 40.108 0.140 RESID 103 (Y): H 8.806 8.806 9.232 -0.426 RESID 104 (L): N 121.590 121.590 121.344 0.246 RESID 104 (L): HA 5.330 5.330 5.208 0.122 RESID 104 (L): CA 54.086 54.086 53.820 0.266 RESID 104 (L): CB 45.352 45.352 45.966 -0.614 RESID 104 (L): H 8.521 8.521 8.535 -0.014 RESID 105 (G): N 107.496 107.496 114.108 -6.612 RESID 105 (G): CA 44.243 44.243 44.999 -0.756 RESID 105 (G): H 9.071 9.071 9.081 -0.010 RESID 106 (Q): N 118.792 118.792 123.291 -4.499 RESID 106 (Q): HA 6.052 6.052 5.665 0.387 RESID 106 (Q): CA 53.454 53.454 54.187 -0.733 RESID 106 (Q): CB 33.812 33.812 32.289 1.523 RESID 106 (Q): H 8.423 8.423 8.606 -0.183 RESID 107 (G): N 103.848 103.848 110.319 -6.471 RESID 107 (G): CA 45.456 45.456 44.714 0.742 RESID 107 (G): H 8.378 8.378 8.728 -0.350 RESID 108 (R): N 118.986 118.986 118.067 0.919 RESID 108 (R): HA 4.772 4.772 5.061 -0.289 RESID 108 (R): CA 56.495 56.495 55.633 0.862 RESID 108 (R): CB 29.601 29.601 30.383 -0.782 RESID 108 (R): H 9.003 9.003 8.588 0.415 RESID 109 (S): N 110.100 110.100 111.261 -1.161 RESID 109 (S): HA 4.560 4.560 3.488 1.072 RESID 109 (S): CA 55.715 55.715 56.603 -0.888 RESID 109 (S): CB 66.321 66.321 66.083 0.238 RESID 109 (S): H 7.488 7.488 7.168 0.320 RESID 110 (K): N 123.195 123.195 122.819 0.376 RESID 110 (K): HA 3.260 3.260 3.772 -0.512 RESID 110 (K): CA 60.516 60.516 60.639 -0.123 RESID 110 (K): CB 31.386 31.386 32.087 -0.701 RESID 110 (K): H 8.591 8.591 7.921 0.670 RESID 111 (K): N 117.995 117.995 119.934 -1.939 RESID 111 (K): HA 3.710 3.710 3.980 -0.270 RESID 111 (K): CA 59.755 59.755 59.397 0.358 RESID 111 (K): CB 32.413 32.413 31.958 0.455 RESID 111 (K): H 8.041 8.041 8.035 0.006 RESID 112 (V): N 117.800 117.800 117.790 0.010 RESID 112 (V): HA 3.577 3.577 3.645 -0.068 RESID 112 (V): CA 66.038 66.038 65.588 0.450 RESID 112 (V): CB 32.084 32.084 31.498 0.586 RESID 112 (V): H 7.336 7.336 7.882 -0.546 RESID 113 (A): N 121.915 121.915 122.197 -0.282 RESID 113 (A): HA 3.643 3.643 4.000 -0.357 RESID 113 (A): CA 55.665 55.665 55.486 0.179 RESID 113 (A): CB 18.194 18.194 18.373 -0.179 RESID 113 (A): H 7.863 7.863 8.468 -0.605 RESID 114 (R): N 117.110 117.110 119.155 -2.045 RESID 114 (R): HA 3.678 3.678 4.095 -0.417 RESID 114 (R): CA 60.340 60.340 59.480 0.860 RESID 114 (R): CB 30.525 30.525 30.212 0.312 RESID 114 (R): H 7.996 7.996 8.075 -0.079 RESID 115 (I): N 119.448 119.448 120.627 -1.179 RESID 115 (I): HA 3.541 3.541 3.721 -0.180 RESID 115 (I): CA 64.389 64.389 65.249 -0.860 RESID 115 (I): CB 37.890 37.890 37.891 -0.001 RESID 115 (I): H 7.359 7.359 7.956 -0.597 RESID 116 (E): N 120.002 120.002 119.003 0.999 RESID 116 (E): HA 4.226 4.226 3.983 0.243 RESID 116 (E): CA 58.472 58.472 59.679 -1.207 RESID 116 (E): CB 29.371 29.371 28.955 0.416 RESID 116 (E): H 8.441 8.441 8.666 -0.225 RESID 117 (A): N 126.793 126.793 122.537 4.256 RESID 117 (A): HA 3.816 3.816 4.244 -0.428 RESID 117 (A): CA 55.569 55.569 55.249 0.320 RESID 117 (A): CB 17.593 17.593 18.405 -0.812 RESID 117 (A): H 8.488 8.488 8.292 0.196 RESID 118 (A): N 118.014 118.014 120.544 -2.530 RESID 118 (A): HA 3.929 3.929 4.106 -0.177 RESID 118 (A): CA 54.789 54.789 54.775 0.014 RESID 118 (A): CB 17.480 17.480 18.527 -1.047 RESID 118 (A): H 8.215 8.215 8.187 0.028 RESID 119 (A): N 119.217 119.217 120.921 -1.704 RESID 119 (A): HA 3.851 3.851 4.023 -0.172 RESID 119 (A): CA 55.400 55.400 55.330 0.070 RESID 119 (A): CB 18.510 18.510 18.226 0.284 RESID 119 (A): H 8.289 8.289 8.640 -0.351 RESID 120 (T): N 116.263 116.263 115.590 0.673 RESID 120 (T): HA 3.734 3.734 3.882 -0.148 RESID 120 (T): CA 66.564 66.564 67.195 -0.631 RESID 120 (T): CB 68.361 68.361 68.380 -0.019 RESID 120 (T): H 8.190 8.190 7.848 0.342 RESID 121 (A): N 125.118 125.118 123.875 1.243 RESID 121 (A): HA 2.482 2.482 2.377 0.105 RESID 121 (A): CA 54.697 54.697 54.257 0.440 RESID 121 (A): CB 18.985 18.985 17.523 1.462 RESID 121 (A): H 7.865 7.865 7.199 0.665 RESID 122 (L): N 118.442 118.442 118.174 0.268 RESID 122 (L): HA 3.724 3.724 3.908 -0.184 RESID 122 (L): CA 57.918 57.918 57.692 0.226 RESID 122 (L): CB 42.013 42.013 41.626 0.387 RESID 122 (L): H 8.483 8.483 8.138 0.345 RESID 123 (R): N 116.297 116.297 116.131 0.166 RESID 123 (R): HA 4.044 4.044 4.490 -0.446 RESID 123 (R): CA 58.671 58.671 58.012 0.659 RESID 123 (R): CB 30.166 30.166 29.750 0.416 RESID 123 (R): H 7.509 7.509 8.247 -0.738 RESID 124 (S): N 113.838 113.838 114.564 -0.726 RESID 124 (S): HA 4.275 4.275 4.331 -0.056 RESID 124 (S): CA 60.327 60.327 60.807 -0.480 RESID 124 (S): CB 63.919 63.919 63.379 0.540 RESID 124 (S): H 7.446 7.446 7.440 0.006 RESID 125 (F): N 120.535 120.535 120.101 0.434 RESID 125 (F): HA 4.525 4.525 4.424 0.101 RESID 125 (F): CA 58.152 58.152 59.857 -1.705 RESID 125 (F): CB 39.241 39.241 39.380 -0.139 RESID 125 (F): H 7.629 7.629 7.135 0.494 RESID 126 (I): N 120.901 120.901 114.486 6.415 RESID 126 (I): HA 3.994 3.994 4.570 -0.576 RESID 126 (I): CA 61.870 61.870 58.951 2.919 RESID 126 (I): CB 38.626 38.626 40.898 -2.272 RESID 126 (I): H 7.917 7.917 8.094 -0.177 RESID 127 (Q): HA 4.187 4.187 4.484 -0.297 RESID 127 (Q): CA 56.224 56.224 54.628 1.596 RESID 127 (Q): CB 29.054 29.054 32.256 -3.202 RESID 127 (Q): H 8.264 8.264 8.149 0.115 RESID 128 (F): HA 4.685 4.685 4.821 -0.136 RESID 128 (F): CA 57.534 57.534 58.172 -0.638 RESID 128 (F): CB 39.673 39.673 40.068 -0.395 RESID 128 (F): H 8.071 8.071 8.607 -0.536 RESID 129 (K): HA 4.188 4.188 4.417 -0.229 RESID 129 (K): CA 56.604 56.604 56.831 -0.227 RESID 129 (K): CB 32.936 32.936 33.953 -1.017 RESID 129 (K): H 8.072 8.072 7.692 0.380 RESID 130 (D): N 121.605 121.605 119.572 2.033 RESID 130 (D): HA 4.458 4.458 4.480 -0.022 RESID 130 (D): CA 54.723 54.723 54.783 -0.060 RESID 130 (D): CB 40.968 40.968 40.028 0.940 RESID 130 (D): H 8.335 8.335 8.482 -0.147 RESID 131 (G): N 108.666 108.666 107.356 1.310 RESID 131 (G): CA 45.471 45.471 44.699 0.772 RESID 131 (G): H 8.197 8.197 8.380 -0.183 RESID 132 (A): N 123.461 123.461 124.362 -0.901 RESID 132 (A): HA 4.279 4.279 4.607 -0.328 RESID 132 (A): CA 52.339 52.339 51.308 1.031 RESID 132 (A): CB 19.520 19.520 20.775 -1.255 RESID 132 (A): H 7.984 7.984 7.780 0.204 RESID 133 (V): N 118.946 118.946 119.669 -0.723 RESID 133 (V): HA 3.983 3.983 4.222 -0.239 RESID 133 (V): CA 62.233 62.233 62.382 -0.149 RESID 133 (V): CB 32.664 32.664 32.137 0.527 RESID 133 (V): H 7.983 7.983 8.250 -0.267 RESID 134 (L): N 125.915 125.915 120.801 5.114 RESID 134 (L): HA 4.307 4.307 4.646 -0.339 RESID 134 (L): CA 54.774 54.774 54.244 0.530 RESID 134 (L): CB 42.328 42.328 43.504 -1.176 RESID 134 (L): H 8.217 8.217 7.602 0.615 RESID 135 (S): N 117.832 117.832 122.343 -4.511 RESID 135 (S): HA 4.667 4.667 4.704 -0.037 RESID 135 (S): CA 56.095 56.095 56.224 -0.129 RESID 135 (S): CB 63.549 63.549 62.936 0.613 RESID 135 (S): H 8.173 8.173 8.481 -0.308 RESID 136 (P): HA 4.355 4.355 4.437 -0.082 RESID 136 (P): CA 63.091 63.091 63.290 -0.199 RESID 136 (P): CB 31.996 31.996 30.292 1.704 RESID 137 (L): N 121.777 121.777 125.014 -3.237 RESID 137 (L): HA 4.271 4.271 4.276 -0.005 RESID 137 (L): CA 55.050 55.050 54.718 0.332 RESID 137 (L): CB 42.372 42.372 40.484 1.888 RESID 137 (L): H 8.120 8.120 7.865 0.255 RESID 139 (P): HA 4.315 4.315 4.285 0.030 RESID 139 (P): CA 63.811 63.811 64.341 -0.530 RESID 139 (P): CB 32.027 32.027 31.907 0.120 N HA C CA CB H RESID 60 (P): ----- 0.036 ----- -1.077 0.034 ----- RESID 61 (Q): ----- -0.167 ----- -0.571 -1.235 ----- RESID 64 (N): -6.587 -0.126 ----- -0.432 -0.975 -0.069 RESID 65 (T): -1.234 -0.364 ----- 0.252 -1.300 -0.660 RESID 66 (V): 0.127 -0.435 ----- 0.248 0.537 -0.922 RESID 67 (A): 0.996 0.033 ----- -0.302 -0.064 -0.086 RESID 68 (M): -0.472 -0.204 ----- 1.097 1.580 0.524 RESID 69 (L): 0.799 -0.041 ----- -0.606 -0.864 -0.355 RESID 70 (N): 2.222 -0.078 ----- -0.922 0.264 0.198 RESID 71 (E): -2.702 -0.208 ----- 0.418 -0.073 -0.320 RESID 72 (L): -0.951 -0.019 ----- -0.992 0.505 -0.328 RESID 73 (R): 4.583 -0.005 ----- 0.048 -0.444 0.007 RESID 74 (H): 2.474 -0.135 ----- 0.980 -1.284 0.358 RESID 75 (G): 2.169 ----- ----- 1.474 ----- -0.442 RESID 76 (L): 2.557 -0.786 ----- 1.852 -0.316 0.541 RESID 77 (I): -3.073 -0.201 ----- -0.608 1.216 0.379 RESID 78 (Y): -1.675 0.160 ----- -1.113 -0.841 -0.078 RESID 79 (K): 2.707 ----- ----- ----- -0.785 0.292 RESID 80 (L): -1.513 -0.331 ----- 0.438 -0.590 -0.140 RESID 81 (E): 4.099 -0.175 ----- 0.778 ----- -0.193 RESID 82 (S): -6.790 -0.149 ----- 0.094 -1.078 -0.071 RESID 83 (Q): ----- -0.212 ----- -0.137 -0.415 ----- RESID 84 (T): -0.314 -0.089 ----- -0.554 0.285 -0.413 RESID 85 (G): -1.338 ----- ----- -0.337 ----- 0.051 RESID 86 (P): ----- -0.181 ----- 0.167 -0.669 ----- RESID 87 (V): ----- -0.346 ----- 1.617 -0.369 ----- RESID 88 (H): 3.752 -0.049 ----- -1.232 0.288 0.232 RESID 89 (A): 1.539 -0.167 ----- 0.834 -1.196 -0.139 RESID 90 (P): ----- -0.177 ----- 0.659 0.557 ----- RESID 91 (L): -6.353 -0.590 ----- -0.292 1.329 -0.085 RESID 92 (F): -0.834 -0.012 ----- 0.998 -0.546 -0.595 RESID 93 (T): -4.177 0.261 ----- 0.064 0.830 -0.706 RESID 94 (I): 1.487 0.169 ----- -1.596 1.524 0.060 RESID 95 (S): -3.164 0.331 ----- -1.954 2.306 0.279 RESID 96 (V): -6.139 -0.389 ----- 0.413 0.253 -0.149 RESID 97 (E): -1.431 0.123 ----- -0.575 0.135 -0.302 RESID 98 (V): -1.187 -0.239 ----- -0.035 0.108 -0.225 RESID 99 (D): 3.602 -0.022 ----- -0.452 -1.600 0.162 RESID 100 (G): -0.138 ----- ----- 0.543 ----- 0.274 RESID 101 (Q): -1.512 0.077 ----- -0.632 0.863 -0.288 RESID 102 (K): -4.557 -0.067 ----- 0.832 1.804 -0.182 RESID 103 (Y): -0.310 0.153 ----- 0.124 0.140 -0.426 RESID 104 (L): 0.246 0.122 ----- 0.266 -0.614 -0.014 RESID 105 (G): -6.612 ----- ----- -0.756 ----- -0.010 RESID 106 (Q): -4.499 0.387 ----- -0.733 1.523 -0.183 RESID 107 (G): -6.471 ----- ----- 0.742 ----- -0.350 RESID 108 (R): 0.919 -0.289 ----- 0.862 -0.782 0.415 RESID 109 (S): -1.161 1.072 ----- -0.888 0.238 0.320 RESID 110 (K): 0.376 -0.512 ----- -0.123 -0.701 0.670 RESID 111 (K): -1.939 -0.270 ----- 0.358 0.455 0.006 RESID 112 (V): 0.010 -0.068 ----- 0.450 0.586 -0.546 RESID 113 (A): -0.282 -0.357 ----- 0.179 -0.179 -0.605 RESID 114 (R): -2.045 -0.417 ----- 0.860 0.312 -0.079 RESID 115 (I): -1.179 -0.180 ----- -0.860 -0.001 -0.597 RESID 116 (E): 0.999 0.243 ----- -1.207 0.416 -0.225 RESID 117 (A): 4.256 -0.428 ----- 0.320 -0.812 0.196 RESID 118 (A): -2.530 -0.177 ----- 0.014 -1.047 0.028 RESID 119 (A): -1.704 -0.172 ----- 0.070 0.284 -0.351 RESID 120 (T): 0.673 -0.148 ----- -0.631 -0.019 0.342 RESID 121 (A): 1.243 0.105 ----- 0.440 1.462 0.665 RESID 122 (L): 0.268 -0.184 ----- 0.226 0.387 0.345 RESID 123 (R): 0.166 -0.446 ----- 0.659 0.416 -0.738 RESID 124 (S): -0.726 -0.056 ----- -0.480 0.540 0.006 RESID 125 (F): 0.434 0.101 ----- -1.705 -0.139 0.494 RESID 126 (I): 6.415 -0.576 ----- 2.919 -2.272 -0.177 RESID 127 (Q): ----- -0.297 ----- 1.596 -3.202 0.115 RESID 128 (F): ----- -0.136 ----- -0.638 -0.395 -0.536 RESID 129 (K): ----- -0.229 ----- -0.227 -1.017 0.380 RESID 130 (D): 2.033 -0.022 ----- -0.060 0.940 -0.147 RESID 131 (G): 1.310 ----- ----- 0.772 ----- -0.183 RESID 132 (A): -0.901 -0.328 ----- 1.031 -1.255 0.204 RESID 133 (V): -0.723 -0.239 ----- -0.149 0.527 -0.267 RESID 134 (L): 5.114 -0.339 ----- 0.530 -1.176 0.615 RESID 135 (S): -4.511 -0.037 ----- -0.129 0.613 -0.308 RESID 136 (P): ----- -0.082 ----- -0.199 1.704 ----- RESID 137 (L): -3.237 -0.005 ----- 0.332 1.888 0.255 RESID 139 (P): ----- 0.030 ----- -0.530 0.120 ----- DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 66 Average Difference: 0.567 +/- 2.993 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 83 Average Difference: 0.120 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 77 Average Difference: -0.037 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 71 Average Difference: 0.013 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 69 Average Difference: 0.059 +/- 0.367 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.526 -0.153 RESID 59 (I): CA 58.391 58.391 59.876 -1.485 RESID 59 (I): CB 38.566 38.566 37.939 0.627 RESID 60 (P): HA 4.361 4.361 4.459 -0.098 RESID 60 (P): CA 63.120 63.120 63.712 -0.592 RESID 60 (P): CB 32.137 32.137 32.120 0.017 RESID 61 (Q): HA 4.468 4.468 4.754 -0.286 RESID 61 (Q): CA 53.462 53.462 53.072 0.390 RESID 61 (Q): CB 29.070 29.070 28.989 0.081 RESID 64 (N): N 112.666 112.666 116.788 -4.122 RESID 64 (N): HA 4.695 4.695 4.787 -0.092 RESID 64 (N): CA 51.708 51.708 51.762 -0.054 RESID 64 (N): CB 38.534 38.534 39.371 -0.837 RESID 64 (N): H 7.530 7.530 7.671 -0.141 RESID 65 (T): N 112.254 112.254 111.552 0.702 RESID 65 (T): HA 3.693 3.693 4.035 -0.342 RESID 65 (T): CA 65.032 65.032 64.963 0.069 RESID 65 (T): CB 67.649 67.649 68.886 -1.237 RESID 65 (T): H 7.961 7.961 8.499 -0.538 RESID 66 (V): N 122.266 122.266 118.475 3.791 RESID 66 (V): HA 3.391 3.391 4.180 -0.789 RESID 66 (V): CA 65.741 65.741 65.082 0.659 RESID 66 (V): CB 31.830 31.830 30.742 1.088 RESID 66 (V): H 7.051 7.051 7.930 -0.879 RESID 67 (A): N 122.426 122.426 122.417 0.009 RESID 67 (A): HA 4.050 4.050 4.087 -0.037 RESID 67 (A): CA 54.676 54.676 54.686 -0.010 RESID 67 (A): CB 18.280 18.280 18.513 -0.233 RESID 67 (A): H 7.571 7.571 7.476 0.095 RESID 68 (M): N 117.336 117.336 117.796 -0.460 RESID 68 (M): HA 3.951 3.951 4.026 -0.075 RESID 68 (M): CA 58.956 58.956 58.861 0.095 RESID 68 (M): CB 33.342 33.342 32.324 1.018 RESID 68 (M): H 8.052 8.052 7.477 0.575 RESID 69 (L): N 120.553 120.553 119.683 0.870 RESID 69 (L): HA 3.979 3.979 3.883 0.096 RESID 69 (L): CA 57.932 57.932 57.992 -0.060 RESID 69 (L): CB 40.890 40.890 41.626 -0.736 RESID 69 (L): H 8.300 8.300 8.265 0.035 RESID 70 (N): N 116.388 116.388 115.009 1.379 RESID 70 (N): HA 4.609 4.609 4.509 0.100 RESID 70 (N): CA 54.817 54.817 55.653 -0.836 RESID 70 (N): CB 38.505 38.505 38.550 -0.045 RESID 70 (N): H 7.953 7.953 7.642 0.311 RESID 71 (E): N 115.648 115.648 117.334 -1.686 RESID 71 (E): HA 4.039 4.039 4.241 -0.202 RESID 71 (E): CA 57.909 57.909 57.352 0.557 RESID 71 (E): CB 29.791 29.791 29.944 -0.153 RESID 71 (E): H 7.299 7.299 7.710 -0.411 RESID 72 (L): N 118.197 118.197 118.176 0.021 RESID 72 (L): HA 4.158 4.158 4.224 -0.066 RESID 72 (L): CA 56.127 56.127 55.880 0.247 RESID 72 (L): CB 43.514 43.514 43.227 0.287 RESID 72 (L): H 7.264 7.264 7.364 -0.100 RESID 73 (R): N 120.223 120.223 116.169 4.054 RESID 73 (R): HA 4.490 4.490 4.483 0.007 RESID 73 (R): CA 53.213 53.213 53.653 -0.440 RESID 73 (R): CB 32.939 32.939 32.292 0.647 RESID 73 (R): H 8.130 8.130 8.146 -0.016 RESID 74 (H): N 120.786 120.786 121.270 -0.484 RESID 74 (H): HA 4.698 4.698 4.740 -0.042 RESID 74 (H): CA 55.596 55.596 55.083 0.513 RESID 74 (H): CB 30.711 30.711 30.910 -0.199 RESID 74 (H): H 8.384 8.384 8.087 0.297 RESID 75 (G): N 110.040 110.040 106.361 3.679 RESID 75 (G): CA 46.436 46.436 44.981 1.455 RESID 75 (G): H 8.443 8.443 8.869 -0.426 RESID 76 (L): N 119.337 119.337 116.502 2.835 RESID 76 (L): HA 4.167 4.167 4.628 -0.461 RESID 76 (L): CA 55.160 55.160 53.082 2.078 RESID 76 (L): CB 41.859 41.859 41.447 0.412 RESID 76 (L): H 8.004 8.004 7.559 0.445 RESID 77 (I): N 121.552 121.552 124.445 -2.893 RESID 77 (I): HA 4.211 4.211 4.245 -0.034 RESID 77 (I): CA 59.758 59.758 60.520 -0.762 RESID 77 (I): CB 39.896 39.896 37.789 2.107 RESID 77 (I): H 8.219 8.219 7.763 0.456 RESID 78 (Y): N 127.812 127.812 129.770 -1.958 RESID 78 (Y): HA 5.079 5.079 4.698 0.381 RESID 78 (Y): CA 56.890 56.890 57.987 -1.097 RESID 78 (Y): CB 38.574 38.574 39.709 -1.135 RESID 78 (Y): H 8.660 8.660 8.453 0.207 RESID 79 (K): N 125.857 125.857 121.039 4.818 RESID 79 (K): CB 35.505 35.505 35.777 -0.272 RESID 79 (K): H 9.271 9.271 8.635 0.636 RESID 80 (L): N 125.551 125.551 126.808 -1.257 RESID 80 (L): HA 4.441 4.441 4.643 -0.202 RESID 80 (L): CA 55.114 55.114 55.430 -0.316 RESID 80 (L): CB 41.248 41.248 41.744 -0.496 RESID 80 (L): H 8.721 8.721 8.743 -0.022 RESID 81 (E): N 130.089 130.089 126.022 4.067 RESID 81 (E): HA 4.251 4.251 4.386 -0.135 RESID 81 (E): CA 57.379 57.379 57.391 -0.012 RESID 81 (E): H 9.050 9.050 8.865 0.185 RESID 82 (S): N 107.868 107.868 116.588 -8.720 RESID 82 (S): HA 4.488 4.488 4.623 -0.135 RESID 82 (S): CA 57.958 57.958 57.971 -0.013 RESID 82 (S): CB 64.920 64.920 66.180 -1.260 RESID 82 (S): H 7.612 7.612 7.727 -0.115 RESID 83 (Q): HA 4.868 4.868 5.169 -0.301 RESID 83 (Q): CA 55.060 55.060 55.153 -0.093 RESID 83 (Q): CB 30.969 30.969 31.327 -0.358 RESID 84 (T): N 116.989 116.989 117.241 -0.252 RESID 84 (T): HA 4.667 4.667 4.717 -0.050 RESID 84 (T): CA 59.866 59.866 60.470 -0.604 RESID 84 (T): CB 71.445 71.445 71.791 -0.346 RESID 84 (T): H 8.478 8.478 8.831 -0.353 RESID 85 (G): N 107.727 107.727 107.836 -0.109 RESID 85 (G): CA 43.945 43.945 44.238 -0.293 RESID 85 (G): H 8.222 8.222 7.991 0.231 RESID 86 (P): HA 4.396 4.396 4.551 -0.155 RESID 86 (P): CA 62.094 62.094 61.852 0.242 RESID 86 (P): CB 32.248 32.248 32.732 -0.484 RESID 87 (V): HA 3.575 3.575 3.994 -0.419 RESID 87 (V): CA 65.301 65.301 63.493 1.808 RESID 87 (V): CB 31.626 31.626 31.804 -0.178 RESID 88 (H): N 121.893 121.893 117.852 4.041 RESID 88 (H): HA 4.546 4.546 4.558 -0.012 RESID 88 (H): CA 56.088 56.088 56.428 -0.341 RESID 88 (H): CB 30.488 30.488 30.499 -0.011 RESID 88 (H): H 8.350 8.350 8.130 0.220 RESID 89 (A): N 124.247 124.247 122.216 2.031 RESID 89 (A): HA 4.513 4.513 4.700 -0.187 RESID 89 (A): CA 50.759 50.759 49.989 0.770 RESID 89 (A): CB 18.473 18.473 19.490 -1.017 RESID 89 (A): H 7.248 7.248 7.444 -0.196 RESID 90 (P): HA 4.316 4.316 4.535 -0.219 RESID 90 (P): CA 62.981 62.981 62.117 0.864 RESID 90 (P): CB 32.934 32.934 32.821 0.113 RESID 91 (L): N 119.038 119.038 122.288 -3.250 RESID 91 (L): HA 4.394 4.394 5.106 -0.712 RESID 91 (L): CA 53.586 53.586 53.842 -0.256 RESID 91 (L): CB 44.063 44.063 44.183 -0.120 RESID 91 (L): H 8.351 8.351 8.741 -0.390 RESID 92 (F): N 126.372 126.372 126.415 -0.043 RESID 92 (F): HA 4.876 4.876 4.937 -0.061 RESID 92 (F): CA 57.788 57.788 56.477 1.311 RESID 92 (F): CB 40.971 40.971 41.663 -0.692 RESID 92 (F): H 9.079 9.079 9.781 -0.702 RESID 93 (T): N 117.069 117.069 121.285 -4.216 RESID 93 (T): HA 5.264 5.264 5.129 0.135 RESID 93 (T): CA 62.174 62.174 62.117 0.057 RESID 93 (T): CB 69.926 69.926 69.542 0.384 RESID 93 (T): H 8.607 8.607 9.326 -0.719 RESID 94 (I): N 130.160 130.160 128.826 1.334 RESID 94 (I): HA 5.190 5.190 5.143 0.047 RESID 94 (I): CA 57.756 57.756 59.142 -1.386 RESID 94 (I): CB 40.495 40.495 39.288 1.207 RESID 94 (I): H 9.322 9.322 9.339 -0.017 RESID 95 (S): N 119.865 119.865 123.145 -3.280 RESID 95 (S): HA 5.880 5.880 5.369 0.511 RESID 95 (S): CA 54.841 54.841 56.939 -2.098 RESID 95 (S): CB 67.727 67.727 64.949 2.778 RESID 95 (S): H 9.673 9.673 9.326 0.347 RESID 96 (V): N 118.215 118.215 125.039 -6.824 RESID 96 (V): HA 4.568 4.568 5.137 -0.569 RESID 96 (V): CA 59.809 59.809 59.263 0.546 RESID 96 (V): CB 35.493 35.493 35.415 0.078 RESID 96 (V): H 8.877 8.877 9.204 -0.327 RESID 97 (E): N 128.740 128.740 129.699 -0.959 RESID 97 (E): HA 5.192 5.192 4.983 0.209 RESID 97 (E): CA 54.513 54.513 54.745 -0.232 RESID 97 (E): CB 31.012 31.012 31.405 -0.394 RESID 97 (E): H 7.845 7.845 8.183 -0.338 RESID 98 (V): N 125.354 125.354 126.833 -1.479 RESID 98 (V): HA 4.208 4.208 4.512 -0.304 RESID 98 (V): CA 61.218 61.218 61.158 0.060 RESID 98 (V): CB 34.395 34.395 34.791 -0.396 RESID 98 (V): H 8.995 8.995 9.136 -0.141 RESID 99 (D): N 129.856 129.856 128.025 1.831 RESID 99 (D): HA 4.228 4.228 4.320 -0.092 RESID 99 (D): CA 55.141 55.141 55.559 -0.419 RESID 99 (D): CB 39.108 39.108 39.935 -0.827 RESID 99 (D): H 9.451 9.451 9.431 0.020 RESID 100 (G): N 103.064 103.064 103.565 -0.501 RESID 100 (G): CA 45.400 45.400 45.102 0.298 RESID 100 (G): H 8.645 8.645 8.564 0.081 RESID 101 (Q): N 119.911 119.911 121.972 -2.061 RESID 101 (Q): HA 4.412 4.412 4.294 0.118 RESID 101 (Q): CA 53.539 53.539 54.238 -0.699 RESID 101 (Q): CB 31.147 31.147 29.658 1.489 RESID 101 (Q): H 7.647 7.647 7.908 -0.261 RESID 102 (K): N 122.685 122.685 126.980 -4.295 RESID 102 (K): HA 4.456 4.456 4.652 -0.196 RESID 102 (K): CA 56.222 56.222 55.121 1.101 RESID 102 (K): CB 34.054 34.054 32.669 1.385 RESID 102 (K): H 8.211 8.211 8.424 -0.213 RESID 103 (Y): N 125.300 125.300 126.503 -1.203 RESID 103 (Y): HA 4.625 4.625 4.526 0.099 RESID 103 (Y): CA 57.718 57.718 57.067 0.651 RESID 103 (Y): CB 40.248 40.248 40.167 0.081 RESID 103 (Y): H 8.806 8.806 9.329 -0.523 RESID 104 (L): N 121.590 121.590 123.329 -1.739 RESID 104 (L): HA 5.330 5.330 5.318 0.012 RESID 104 (L): CA 54.086 54.086 53.622 0.464 RESID 104 (L): CB 45.352 45.352 45.913 -0.562 RESID 104 (L): H 8.521 8.521 8.706 -0.185 RESID 105 (G): N 107.496 107.496 111.354 -3.858 RESID 105 (G): CA 44.243 44.243 44.780 -0.537 RESID 105 (G): H 9.071 9.071 9.053 0.018 RESID 106 (Q): N 118.792 118.792 123.116 -4.324 RESID 106 (Q): HA 6.052 6.052 5.653 0.399 RESID 106 (Q): CA 53.454 53.454 54.115 -0.661 RESID 106 (Q): CB 33.812 33.812 32.466 1.346 RESID 106 (Q): H 8.423 8.423 8.584 -0.161 RESID 107 (G): N 103.848 103.848 110.287 -6.439 RESID 107 (G): CA 45.456 45.456 44.951 0.505 RESID 107 (G): H 8.378 8.378 9.118 -0.740 RESID 108 (R): N 118.986 118.986 118.099 0.887 RESID 108 (R): HA 4.772 4.772 5.011 -0.239 RESID 108 (R): CA 56.495 56.495 56.063 0.432 RESID 108 (R): CB 29.601 29.601 30.623 -1.022 RESID 108 (R): H 9.003 9.003 8.560 0.443 RESID 109 (S): N 110.100 110.100 110.899 -0.799 RESID 109 (S): HA 4.560 4.560 3.198 1.362 RESID 109 (S): CA 55.715 55.715 56.465 -0.750 RESID 109 (S): CB 66.321 66.321 66.116 0.205 RESID 109 (S): H 7.488 7.488 7.277 0.211 RESID 110 (K): N 123.195 123.195 123.506 -0.311 RESID 110 (K): HA 3.260 3.260 3.820 -0.560 RESID 110 (K): CA 60.516 60.516 60.785 -0.269 RESID 110 (K): CB 31.386 31.386 32.183 -0.797 RESID 110 (K): H 8.591 8.591 8.367 0.224 RESID 111 (K): N 117.995 117.995 120.004 -2.009 RESID 111 (K): HA 3.710 3.710 3.875 -0.165 RESID 111 (K): CA 59.755 59.755 59.633 0.122 RESID 111 (K): CB 32.413 32.413 31.934 0.479 RESID 111 (K): H 8.041 8.041 7.807 0.234 RESID 112 (V): N 117.800 117.800 119.196 -1.396 RESID 112 (V): HA 3.577 3.577 3.657 -0.080 RESID 112 (V): CA 66.038 66.038 66.085 -0.047 RESID 112 (V): CB 32.084 32.084 31.452 0.632 RESID 112 (V): H 7.336 7.336 7.770 -0.434 RESID 113 (A): N 121.915 121.915 121.582 0.333 RESID 113 (A): HA 3.643 3.643 3.982 -0.339 RESID 113 (A): CA 55.665 55.665 55.471 0.194 RESID 113 (A): CB 18.194 18.194 18.324 -0.130 RESID 113 (A): H 7.863 7.863 8.349 -0.486 RESID 114 (R): N 117.110 117.110 119.207 -2.097 RESID 114 (R): HA 3.678 3.678 3.943 -0.265 RESID 114 (R): CA 60.340 60.340 59.533 0.806 RESID 114 (R): CB 30.525 30.525 30.076 0.449 RESID 114 (R): H 7.996 7.996 7.987 0.009 RESID 115 (I): N 119.448 119.448 120.292 -0.844 RESID 115 (I): HA 3.541 3.541 3.710 -0.169 RESID 115 (I): CA 64.389 64.389 65.222 -0.834 RESID 115 (I): CB 37.890 37.890 37.883 0.007 RESID 115 (I): H 7.359 7.359 8.066 -0.707 RESID 116 (E): N 120.002 120.002 119.183 0.819 RESID 116 (E): HA 4.226 4.226 3.954 0.272 RESID 116 (E): CA 58.472 58.472 59.746 -1.274 RESID 116 (E): CB 29.371 29.371 29.005 0.367 RESID 116 (E): H 8.441 8.441 8.584 -0.143 RESID 117 (A): N 126.793 126.793 121.963 4.830 RESID 117 (A): HA 3.816 3.816 4.292 -0.476 RESID 117 (A): CA 55.569 55.569 54.994 0.575 RESID 117 (A): CB 17.593 17.593 18.577 -0.984 RESID 117 (A): H 8.488 8.488 8.373 0.115 RESID 118 (A): N 118.014 118.014 120.412 -2.398 RESID 118 (A): HA 3.929 3.929 4.141 -0.212 RESID 118 (A): CA 54.789 54.789 54.693 0.096 RESID 118 (A): CB 17.480 17.480 18.416 -0.936 RESID 118 (A): H 8.215 8.215 8.097 0.118 RESID 119 (A): N 119.217 119.217 121.793 -2.576 RESID 119 (A): HA 3.851 3.851 3.928 -0.077 RESID 119 (A): CA 55.400 55.400 55.186 0.214 RESID 119 (A): CB 18.510 18.510 18.243 0.267 RESID 119 (A): H 8.289 8.289 8.388 -0.099 RESID 120 (T): N 116.263 116.263 115.045 1.218 RESID 120 (T): HA 3.734 3.734 3.929 -0.195 RESID 120 (T): CA 66.564 66.564 66.862 -0.298 RESID 120 (T): CB 68.361 68.361 68.534 -0.173 RESID 120 (T): H 8.190 8.190 7.773 0.417 RESID 121 (A): N 125.118 125.118 123.832 1.286 RESID 121 (A): HA 2.482 2.482 2.246 0.236 RESID 121 (A): CA 54.697 54.697 54.269 0.428 RESID 121 (A): CB 18.985 18.985 17.811 1.174 RESID 121 (A): H 7.865 7.865 7.348 0.517 RESID 122 (L): N 118.442 118.442 118.344 0.098 RESID 122 (L): HA 3.724 3.724 4.047 -0.323 RESID 122 (L): CA 57.918 57.918 57.779 0.139 RESID 122 (L): CB 42.013 42.013 41.634 0.379 RESID 122 (L): H 8.483 8.483 8.318 0.165 RESID 123 (R): N 116.297 116.297 116.682 -0.385 RESID 123 (R): HA 4.044 4.044 4.590 -0.546 RESID 123 (R): CA 58.671 58.671 58.096 0.576 RESID 123 (R): CB 30.166 30.166 29.642 0.524 RESID 123 (R): H 7.509 7.509 8.109 -0.600 RESID 124 (S): N 113.838 113.838 114.146 -0.308 RESID 124 (S): HA 4.275 4.275 4.291 -0.016 RESID 124 (S): CA 60.327 60.327 60.270 0.057 RESID 124 (S): CB 63.919 63.919 63.617 0.302 RESID 124 (S): H 7.446 7.446 7.488 -0.042 RESID 125 (F): N 120.535 120.535 120.774 -0.239 RESID 125 (F): HA 4.525 4.525 4.474 0.051 RESID 125 (F): CA 58.152 58.152 60.091 -1.939 RESID 125 (F): CB 39.241 39.241 39.913 -0.672 RESID 125 (F): H 7.629 7.629 7.393 0.236 RESID 126 (I): N 120.901 120.901 113.870 7.031 RESID 126 (I): HA 3.994 3.994 4.722 -0.728 RESID 126 (I): CA 61.870 61.870 59.553 2.317 RESID 126 (I): CB 38.626 38.626 41.807 -3.181 RESID 126 (I): H 7.917 7.917 8.669 -0.752 RESID 127 (Q): HA 4.187 4.187 4.778 -0.591 RESID 127 (Q): CA 56.224 56.224 54.811 1.413 RESID 127 (Q): CB 29.054 29.054 30.623 -1.569 RESID 127 (Q): H 8.264 8.264 8.538 -0.274 RESID 128 (F): HA 4.685 4.685 4.844 -0.159 RESID 128 (F): CA 57.534 57.534 56.862 0.672 RESID 128 (F): CB 39.673 39.673 41.899 -2.226 RESID 128 (F): H 8.071 8.071 8.484 -0.413 RESID 129 (K): HA 4.188 4.188 4.579 -0.391 RESID 129 (K): CA 56.604 56.604 56.395 0.209 RESID 129 (K): CB 32.936 32.936 33.152 -0.216 RESID 129 (K): H 8.072 8.072 8.559 -0.487 RESID 130 (D): N 121.605 121.605 125.125 -3.520 RESID 130 (D): HA 4.458 4.458 4.666 -0.208 RESID 130 (D): CA 54.723 54.723 54.447 0.276 RESID 130 (D): CB 40.968 40.968 41.407 -0.439 RESID 130 (D): H 8.335 8.335 8.948 -0.613 RESID 131 (G): N 108.666 108.666 108.681 -0.015 RESID 131 (G): CA 45.471 45.471 44.885 0.586 RESID 131 (G): H 8.197 8.197 8.467 -0.270 RESID 132 (A): N 123.461 123.461 124.603 -1.142 RESID 132 (A): HA 4.279 4.279 4.247 0.032 RESID 132 (A): CA 52.339 52.339 52.631 -0.292 RESID 132 (A): CB 19.520 19.520 19.601 -0.081 RESID 132 (A): H 7.984 7.984 7.806 0.178 RESID 133 (V): N 118.946 118.946 123.303 -4.357 RESID 133 (V): HA 3.983 3.983 4.081 -0.098 RESID 133 (V): CA 62.233 62.233 62.706 -0.473 RESID 133 (V): CB 32.664 32.664 32.113 0.551 RESID 133 (V): H 7.983 7.983 8.261 -0.278 RESID 134 (L): N 125.915 125.915 132.457 -6.542 RESID 134 (L): HA 4.307 4.307 4.721 -0.414 RESID 134 (L): CA 54.774 54.774 54.447 0.327 RESID 134 (L): CB 42.328 42.328 41.217 1.111 RESID 134 (L): H 8.217 8.217 8.515 -0.298 RESID 135 (S): N 117.832 117.832 121.261 -3.429 RESID 135 (S): HA 4.667 4.667 4.925 -0.258 RESID 135 (S): CA 56.095 56.095 56.610 -0.515 RESID 135 (S): CB 63.549 63.549 63.875 -0.326 RESID 135 (S): H 8.173 8.173 7.994 0.179 RESID 136 (P): HA 4.355 4.355 4.669 -0.314 RESID 136 (P): CA 63.091 63.091 63.293 -0.202 RESID 136 (P): CB 31.996 31.996 30.161 1.835 RESID 137 (L): N 121.777 121.777 121.407 0.370 RESID 137 (L): HA 4.271 4.271 4.159 0.112 RESID 137 (L): CA 55.050 55.050 56.325 -1.275 RESID 137 (L): CB 42.372 42.372 42.286 0.086 RESID 137 (L): H 8.120 8.120 8.290 -0.170 RESID 139 (P): HA 4.315 4.315 4.535 -0.220 RESID 139 (P): CA 63.811 63.811 62.140 1.671 RESID 139 (P): CB 32.027 32.027 32.314 -0.287 N HA C CA CB H RESID 60 (P): ----- -0.098 ----- -0.592 0.017 ----- RESID 61 (Q): ----- -0.286 ----- 0.390 0.081 ----- RESID 64 (N): -4.122 -0.092 ----- -0.054 -0.837 -0.141 RESID 65 (T): 0.702 -0.342 ----- 0.069 -1.237 -0.538 RESID 66 (V): 3.791 -0.789 ----- 0.659 1.088 -0.879 RESID 67 (A): 0.009 -0.037 ----- -0.010 -0.233 0.095 RESID 68 (M): -0.460 -0.075 ----- 0.095 1.018 0.575 RESID 69 (L): 0.870 0.096 ----- -0.060 -0.736 0.035 RESID 70 (N): 1.379 0.100 ----- -0.836 -0.045 0.311 RESID 71 (E): -1.686 -0.202 ----- 0.557 -0.153 -0.411 RESID 72 (L): 0.021 -0.066 ----- 0.247 0.287 -0.100 RESID 73 (R): 4.054 0.007 ----- -0.440 0.647 -0.016 RESID 74 (H): -0.484 -0.042 ----- 0.513 -0.199 0.297 RESID 75 (G): 3.679 ----- ----- 1.455 ----- -0.426 RESID 76 (L): 2.835 -0.461 ----- 2.078 0.412 0.445 RESID 77 (I): -2.893 -0.034 ----- -0.762 2.107 0.456 RESID 78 (Y): -1.958 0.381 ----- -1.097 -1.135 0.207 RESID 79 (K): 4.818 ----- ----- ----- -0.272 0.636 RESID 80 (L): -1.257 -0.202 ----- -0.316 -0.496 -0.022 RESID 81 (E): 4.067 -0.135 ----- -0.012 ----- 0.185 RESID 82 (S): -8.720 -0.135 ----- -0.013 -1.260 -0.115 RESID 83 (Q): ----- -0.301 ----- -0.093 -0.358 ----- RESID 84 (T): -0.252 -0.050 ----- -0.604 -0.346 -0.353 RESID 85 (G): -0.109 ----- ----- -0.293 ----- 0.231 RESID 86 (P): ----- -0.155 ----- 0.242 -0.484 ----- RESID 87 (V): ----- -0.419 ----- 1.808 -0.178 ----- RESID 88 (H): 4.041 -0.012 ----- -0.341 -0.011 0.220 RESID 89 (A): 2.031 -0.187 ----- 0.770 -1.017 -0.196 RESID 90 (P): ----- -0.219 ----- 0.864 0.113 ----- RESID 91 (L): -3.250 -0.712 ----- -0.256 -0.120 -0.390 RESID 92 (F): -0.043 -0.061 ----- 1.311 -0.692 -0.702 RESID 93 (T): -4.216 0.135 ----- 0.057 0.384 -0.719 RESID 94 (I): 1.334 0.047 ----- -1.386 1.207 -0.017 RESID 95 (S): -3.280 0.511 ----- -2.098 2.778 0.347 RESID 96 (V): -6.824 -0.569 ----- 0.546 0.078 -0.327 RESID 97 (E): -0.959 0.209 ----- -0.232 -0.394 -0.338 RESID 98 (V): -1.479 -0.304 ----- 0.060 -0.396 -0.141 RESID 99 (D): 1.831 -0.092 ----- -0.419 -0.827 0.020 RESID 100 (G): -0.501 ----- ----- 0.298 ----- 0.081 RESID 101 (Q): -2.061 0.118 ----- -0.699 1.489 -0.261 RESID 102 (K): -4.295 -0.196 ----- 1.101 1.385 -0.213 RESID 103 (Y): -1.203 0.099 ----- 0.651 0.081 -0.523 RESID 104 (L): -1.739 0.012 ----- 0.464 -0.562 -0.185 RESID 105 (G): -3.858 ----- ----- -0.537 ----- 0.018 RESID 106 (Q): -4.324 0.399 ----- -0.661 1.346 -0.161 RESID 107 (G): -6.439 ----- ----- 0.505 ----- -0.740 RESID 108 (R): 0.887 -0.239 ----- 0.432 -1.022 0.443 RESID 109 (S): -0.799 1.362 ----- -0.750 0.205 0.211 RESID 110 (K): -0.311 -0.560 ----- -0.269 -0.797 0.224 RESID 111 (K): -2.009 -0.165 ----- 0.122 0.479 0.234 RESID 112 (V): -1.396 -0.080 ----- -0.047 0.632 -0.434 RESID 113 (A): 0.333 -0.339 ----- 0.194 -0.130 -0.486 RESID 114 (R): -2.097 -0.265 ----- 0.806 0.449 0.009 RESID 115 (I): -0.844 -0.169 ----- -0.834 0.007 -0.707 RESID 116 (E): 0.819 0.272 ----- -1.274 0.367 -0.143 RESID 117 (A): 4.830 -0.476 ----- 0.575 -0.984 0.115 RESID 118 (A): -2.398 -0.212 ----- 0.096 -0.936 0.118 RESID 119 (A): -2.576 -0.077 ----- 0.214 0.267 -0.099 RESID 120 (T): 1.218 -0.195 ----- -0.298 -0.173 0.417 RESID 121 (A): 1.286 0.236 ----- 0.428 1.174 0.517 RESID 122 (L): 0.098 -0.323 ----- 0.139 0.379 0.165 RESID 123 (R): -0.385 -0.546 ----- 0.576 0.524 -0.600 RESID 124 (S): -0.308 -0.016 ----- 0.057 0.302 -0.042 RESID 125 (F): -0.239 0.051 ----- -1.939 -0.672 0.236 RESID 126 (I): 7.031 -0.728 ----- 2.317 -3.181 -0.752 RESID 127 (Q): ----- -0.591 ----- 1.413 -1.569 -0.274 RESID 128 (F): ----- -0.159 ----- 0.672 -2.226 -0.413 RESID 129 (K): ----- -0.391 ----- 0.209 -0.216 -0.487 RESID 130 (D): -3.520 -0.208 ----- 0.276 -0.439 -0.613 RESID 131 (G): -0.015 ----- ----- 0.586 ----- -0.270 RESID 132 (A): -1.142 0.032 ----- -0.292 -0.081 0.178 RESID 133 (V): -4.357 -0.098 ----- -0.473 0.551 -0.278 RESID 134 (L): -6.542 -0.414 ----- 0.327 1.111 -0.298 RESID 135 (S): -3.429 -0.258 ----- -0.515 -0.326 0.179 RESID 136 (P): ----- -0.314 ----- -0.202 1.835 ----- RESID 137 (L): 0.370 0.112 ----- -1.275 0.086 -0.170 RESID 139 (P): ----- -0.220 ----- 1.671 -0.287 ----- DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 66 Average Difference: 0.704 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 83 Average Difference: 0.115 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 77 Average Difference: -0.057 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 71 Average Difference: 0.021 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 69 Average Difference: 0.098 +/- 0.363 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.050 0.323 RESID 59 (I): CA 58.391 58.391 58.419 -0.028 RESID 59 (I): CB 38.566 38.566 37.021 1.545 RESID 60 (P): HA 4.361 4.361 4.496 -0.135 RESID 60 (P): CA 63.120 63.120 62.946 0.174 RESID 60 (P): CB 32.137 32.137 32.341 -0.204 RESID 61 (Q): HA 4.468 4.468 4.052 0.416 RESID 61 (Q): CA 53.462 53.462 55.901 -2.439 RESID 61 (Q): CB 29.070 29.070 27.698 1.372 RESID 64 (N): N 112.666 112.666 115.349 -2.683 RESID 64 (N): HA 4.695 4.695 4.804 -0.109 RESID 64 (N): CA 51.708 51.708 51.943 -0.235 RESID 64 (N): CB 38.534 38.534 39.026 -0.492 RESID 64 (N): H 7.530 7.530 7.803 -0.273 RESID 65 (T): N 112.254 112.254 113.380 -1.126 RESID 65 (T): HA 3.693 3.693 4.003 -0.310 RESID 65 (T): CA 65.032 65.032 64.811 0.221 RESID 65 (T): CB 67.649 67.649 68.974 -1.325 RESID 65 (T): H 7.961 7.961 8.554 -0.593 RESID 66 (V): N 122.266 122.266 122.942 -0.676 RESID 66 (V): HA 3.391 3.391 3.902 -0.511 RESID 66 (V): CA 65.741 65.741 66.259 -0.518 RESID 66 (V): CB 31.830 31.830 31.192 0.638 RESID 66 (V): H 7.051 7.051 7.972 -0.921 RESID 67 (A): N 122.426 122.426 121.669 0.757 RESID 67 (A): HA 4.050 4.050 4.073 -0.023 RESID 67 (A): CA 54.676 54.676 55.038 -0.363 RESID 67 (A): CB 18.280 18.280 18.231 0.049 RESID 67 (A): H 7.571 7.571 7.554 0.017 RESID 68 (M): N 117.336 117.336 117.796 -0.460 RESID 68 (M): HA 3.951 3.951 4.099 -0.148 RESID 68 (M): CA 58.956 58.956 57.880 1.076 RESID 68 (M): CB 33.342 33.342 31.733 1.609 RESID 68 (M): H 8.052 8.052 7.457 0.595 RESID 69 (L): N 120.553 120.553 120.091 0.462 RESID 69 (L): HA 3.979 3.979 3.946 0.033 RESID 69 (L): CA 57.932 57.932 58.070 -0.138 RESID 69 (L): CB 40.890 40.890 41.723 -0.833 RESID 69 (L): H 8.300 8.300 8.710 -0.410 RESID 70 (N): N 116.388 116.388 115.182 1.206 RESID 70 (N): HA 4.609 4.609 4.522 0.087 RESID 70 (N): CA 54.817 54.817 56.245 -1.428 RESID 70 (N): CB 38.505 38.505 38.639 -0.134 RESID 70 (N): H 7.953 7.953 7.861 0.092 RESID 71 (E): N 115.648 115.648 118.239 -2.591 RESID 71 (E): HA 4.039 4.039 4.203 -0.164 RESID 71 (E): CA 57.909 57.909 57.798 0.111 RESID 71 (E): CB 29.791 29.791 29.949 -0.158 RESID 71 (E): H 7.299 7.299 7.689 -0.390 RESID 72 (L): N 118.197 118.197 118.461 -0.264 RESID 72 (L): HA 4.158 4.158 4.207 -0.049 RESID 72 (L): CA 56.127 56.127 56.008 0.119 RESID 72 (L): CB 43.514 43.514 42.927 0.587 RESID 72 (L): H 7.264 7.264 7.191 0.073 RESID 73 (R): N 120.223 120.223 118.479 1.744 RESID 73 (R): HA 4.490 4.490 4.245 0.245 RESID 73 (R): CA 53.213 53.213 54.210 -0.997 RESID 73 (R): CB 32.939 32.939 30.787 2.152 RESID 73 (R): H 8.130 8.130 7.716 0.414 RESID 74 (H): N 120.786 120.786 124.495 -3.709 RESID 74 (H): HA 4.698 4.698 4.719 -0.021 RESID 74 (H): CA 55.596 55.596 55.162 0.434 RESID 74 (H): CB 30.711 30.711 30.698 0.013 RESID 74 (H): H 8.384 8.384 7.930 0.454 RESID 75 (G): N 110.040 110.040 106.550 3.490 RESID 75 (G): CA 46.436 46.436 44.867 1.569 RESID 75 (G): H 8.443 8.443 8.872 -0.429 RESID 76 (L): N 119.337 119.337 116.933 2.404 RESID 76 (L): HA 4.167 4.167 5.152 -0.985 RESID 76 (L): CA 55.160 55.160 53.360 1.800 RESID 76 (L): CB 41.859 41.859 42.390 -0.531 RESID 76 (L): H 8.004 8.004 7.453 0.551 RESID 77 (I): N 121.552 121.552 124.974 -3.422 RESID 77 (I): HA 4.211 4.211 4.383 -0.172 RESID 77 (I): CA 59.758 59.758 60.386 -0.628 RESID 77 (I): CB 39.896 39.896 38.712 1.184 RESID 77 (I): H 8.219 8.219 7.825 0.394 RESID 78 (Y): N 127.812 127.812 129.438 -1.626 RESID 78 (Y): HA 5.079 5.079 4.799 0.280 RESID 78 (Y): CA 56.890 56.890 58.123 -1.233 RESID 78 (Y): CB 38.574 38.574 39.145 -0.571 RESID 78 (Y): H 8.660 8.660 8.773 -0.113 RESID 79 (K): N 125.857 125.857 122.980 2.877 RESID 79 (K): CB 35.505 35.505 35.806 -0.301 RESID 79 (K): H 9.271 9.271 9.019 0.252 RESID 80 (L): N 125.551 125.551 129.284 -3.733 RESID 80 (L): HA 4.441 4.441 4.684 -0.243 RESID 80 (L): CA 55.114 55.114 54.917 0.197 RESID 80 (L): CB 41.248 41.248 41.500 -0.252 RESID 80 (L): H 8.721 8.721 9.077 -0.356 RESID 81 (E): N 130.089 130.089 125.303 4.786 RESID 81 (E): HA 4.251 4.251 4.433 -0.182 RESID 81 (E): CA 57.379 57.379 57.261 0.118 RESID 81 (E): H 9.050 9.050 8.743 0.307 RESID 82 (S): N 107.868 107.868 116.172 -8.304 RESID 82 (S): HA 4.488 4.488 4.662 -0.174 RESID 82 (S): CA 57.958 57.958 58.167 -0.209 RESID 82 (S): CB 64.920 64.920 66.372 -1.452 RESID 82 (S): H 7.612 7.612 7.662 -0.050 RESID 83 (Q): HA 4.868 4.868 5.067 -0.199 RESID 83 (Q): CA 55.060 55.060 54.298 0.762 RESID 83 (Q): CB 30.969 30.969 31.511 -0.542 RESID 84 (T): N 116.989 116.989 116.891 0.098 RESID 84 (T): HA 4.667 4.667 4.627 0.040 RESID 84 (T): CA 59.866 59.866 60.947 -1.081 RESID 84 (T): CB 71.445 71.445 71.572 -0.127 RESID 84 (T): H 8.478 8.478 8.754 -0.276 RESID 85 (G): N 107.727 107.727 108.888 -1.161 RESID 85 (G): CA 43.945 43.945 44.336 -0.391 RESID 85 (G): H 8.222 8.222 7.867 0.355 RESID 86 (P): HA 4.396 4.396 4.476 -0.080 RESID 86 (P): CA 62.094 62.094 61.926 0.168 RESID 86 (P): CB 32.248 32.248 32.642 -0.394 RESID 87 (V): HA 3.575 3.575 3.853 -0.278 RESID 87 (V): CA 65.301 65.301 64.498 0.803 RESID 87 (V): CB 31.626 31.626 31.612 0.014 RESID 88 (H): N 121.893 121.893 118.011 3.882 RESID 88 (H): HA 4.546 4.546 4.549 -0.003 RESID 88 (H): CA 56.088 56.088 56.545 -0.457 RESID 88 (H): CB 30.488 30.488 30.046 0.442 RESID 88 (H): H 8.350 8.350 8.094 0.256 RESID 89 (A): N 124.247 124.247 123.083 1.164 RESID 89 (A): HA 4.513 4.513 4.640 -0.127 RESID 89 (A): CA 50.759 50.759 50.222 0.537 RESID 89 (A): CB 18.473 18.473 19.231 -0.758 RESID 89 (A): H 7.248 7.248 7.319 -0.071 RESID 90 (P): HA 4.316 4.316 4.563 -0.247 RESID 90 (P): CA 62.981 62.981 62.211 0.770 RESID 90 (P): CB 32.934 32.934 32.713 0.221 RESID 91 (L): N 119.038 119.038 123.518 -4.480 RESID 91 (L): HA 4.394 4.394 5.098 -0.704 RESID 91 (L): CA 53.586 53.586 53.465 0.121 RESID 91 (L): CB 44.063 44.063 43.737 0.326 RESID 91 (L): H 8.351 8.351 8.314 0.037 RESID 92 (F): N 126.372 126.372 127.014 -0.642 RESID 92 (F): HA 4.876 4.876 4.957 -0.081 RESID 92 (F): CA 57.788 57.788 56.824 0.964 RESID 92 (F): CB 40.971 40.971 41.788 -0.817 RESID 92 (F): H 9.079 9.079 9.762 -0.683 RESID 93 (T): N 117.069 117.069 121.231 -4.162 RESID 93 (T): HA 5.264 5.264 5.124 0.140 RESID 93 (T): CA 62.174 62.174 62.000 0.174 RESID 93 (T): CB 69.926 69.926 69.334 0.592 RESID 93 (T): H 8.607 8.607 9.193 -0.586 RESID 94 (I): N 130.160 130.160 129.406 0.754 RESID 94 (I): HA 5.190 5.190 4.943 0.247 RESID 94 (I): CA 57.756 57.756 59.325 -1.569 RESID 94 (I): CB 40.495 40.495 39.134 1.361 RESID 94 (I): H 9.322 9.322 9.388 -0.066 RESID 95 (S): N 119.865 119.865 123.452 -3.587 RESID 95 (S): HA 5.880 5.880 5.402 0.478 RESID 95 (S): CA 54.841 54.841 57.090 -2.249 RESID 95 (S): CB 67.727 67.727 65.098 2.629 RESID 95 (S): H 9.673 9.673 9.340 0.333 RESID 96 (V): N 118.215 118.215 124.515 -6.300 RESID 96 (V): HA 4.568 4.568 4.889 -0.321 RESID 96 (V): CA 59.809 59.809 59.190 0.619 RESID 96 (V): CB 35.493 35.493 35.028 0.465 RESID 96 (V): H 8.877 8.877 9.287 -0.410 RESID 97 (E): N 128.740 128.740 129.983 -1.243 RESID 97 (E): HA 5.192 5.192 5.057 0.135 RESID 97 (E): CA 54.513 54.513 54.876 -0.363 RESID 97 (E): CB 31.012 31.012 31.026 -0.014 RESID 97 (E): H 7.845 7.845 8.132 -0.287 RESID 98 (V): N 125.354 125.354 126.729 -1.375 RESID 98 (V): HA 4.208 4.208 4.463 -0.255 RESID 98 (V): CA 61.218 61.218 61.287 -0.069 RESID 98 (V): CB 34.395 34.395 34.031 0.364 RESID 98 (V): H 8.995 8.995 9.202 -0.207 RESID 99 (D): N 129.856 129.856 126.578 3.278 RESID 99 (D): HA 4.228 4.228 4.272 -0.044 RESID 99 (D): CA 55.141 55.141 55.837 -0.696 RESID 99 (D): CB 39.108 39.108 40.739 -1.631 RESID 99 (D): H 9.451 9.451 9.291 0.160 RESID 100 (G): N 103.064 103.064 103.291 -0.227 RESID 100 (G): CA 45.400 45.400 44.790 0.610 RESID 100 (G): H 8.645 8.645 8.298 0.347 RESID 101 (Q): N 119.911 119.911 121.051 -1.140 RESID 101 (Q): HA 4.412 4.412 4.382 0.030 RESID 101 (Q): CA 53.539 53.539 54.146 -0.607 RESID 101 (Q): CB 31.147 31.147 30.581 0.566 RESID 101 (Q): H 7.647 7.647 8.034 -0.387 RESID 102 (K): N 122.685 122.685 126.474 -3.789 RESID 102 (K): HA 4.456 4.456 4.713 -0.257 RESID 102 (K): CA 56.222 56.222 55.217 1.005 RESID 102 (K): CB 34.054 34.054 32.981 1.073 RESID 102 (K): H 8.211 8.211 8.321 -0.110 RESID 103 (Y): N 125.300 125.300 125.674 -0.374 RESID 103 (Y): HA 4.625 4.625 4.597 0.028 RESID 103 (Y): CA 57.718 57.718 57.183 0.535 RESID 103 (Y): CB 40.248 40.248 40.471 -0.223 RESID 103 (Y): H 8.806 8.806 9.319 -0.513 RESID 104 (L): N 121.590 121.590 123.330 -1.740 RESID 104 (L): HA 5.330 5.330 5.118 0.212 RESID 104 (L): CA 54.086 54.086 53.666 0.420 RESID 104 (L): CB 45.352 45.352 45.847 -0.495 RESID 104 (L): H 8.521 8.521 8.688 -0.167 RESID 105 (G): N 107.496 107.496 111.270 -3.774 RESID 105 (G): CA 44.243 44.243 44.787 -0.544 RESID 105 (G): H 9.071 9.071 9.067 0.004 RESID 106 (Q): N 118.792 118.792 124.373 -5.581 RESID 106 (Q): HA 6.052 6.052 5.573 0.479 RESID 106 (Q): CA 53.454 53.454 54.253 -0.799 RESID 106 (Q): CB 33.812 33.812 31.826 1.986 RESID 106 (Q): H 8.423 8.423 8.669 -0.246 RESID 107 (G): N 103.848 103.848 110.918 -7.070 RESID 107 (G): CA 45.456 45.456 44.603 0.853 RESID 107 (G): H 8.378 8.378 8.992 -0.614 RESID 108 (R): N 118.986 118.986 118.140 0.846 RESID 108 (R): HA 4.772 4.772 5.185 -0.413 RESID 108 (R): CA 56.495 56.495 55.335 1.160 RESID 108 (R): CB 29.601 29.601 30.718 -1.117 RESID 108 (R): H 9.003 9.003 8.618 0.385 RESID 109 (S): N 110.100 110.100 111.889 -1.789 RESID 109 (S): HA 4.560 4.560 3.792 0.768 RESID 109 (S): CA 55.715 55.715 56.732 -1.017 RESID 109 (S): CB 66.321 66.321 66.118 0.203 RESID 109 (S): H 7.488 7.488 7.260 0.228 RESID 110 (K): N 123.195 123.195 122.697 0.498 RESID 110 (K): HA 3.260 3.260 3.799 -0.539 RESID 110 (K): CA 60.516 60.516 60.191 0.325 RESID 110 (K): CB 31.386 31.386 32.118 -0.732 RESID 110 (K): H 8.591 8.591 8.113 0.478 RESID 111 (K): N 117.995 117.995 120.294 -2.299 RESID 111 (K): HA 3.710 3.710 4.030 -0.320 RESID 111 (K): CA 59.755 59.755 59.210 0.545 RESID 111 (K): CB 32.413 32.413 32.005 0.408 RESID 111 (K): H 8.041 8.041 7.994 0.047 RESID 112 (V): N 117.800 117.800 118.466 -0.666 RESID 112 (V): HA 3.577 3.577 3.563 0.014 RESID 112 (V): CA 66.038 66.038 65.869 0.169 RESID 112 (V): CB 32.084 32.084 31.445 0.639 RESID 112 (V): H 7.336 7.336 7.899 -0.563 RESID 113 (A): N 121.915 121.915 121.502 0.413 RESID 113 (A): HA 3.643 3.643 4.027 -0.384 RESID 113 (A): CA 55.665 55.665 55.446 0.219 RESID 113 (A): CB 18.194 18.194 18.348 -0.154 RESID 113 (A): H 7.863 7.863 8.409 -0.546 RESID 114 (R): N 117.110 117.110 118.871 -1.761 RESID 114 (R): HA 3.678 3.678 4.079 -0.401 RESID 114 (R): CA 60.340 60.340 59.328 1.012 RESID 114 (R): CB 30.525 30.525 30.110 0.415 RESID 114 (R): H 7.996 7.996 7.860 0.136 RESID 115 (I): N 119.448 119.448 120.415 -0.967 RESID 115 (I): HA 3.541 3.541 3.753 -0.212 RESID 115 (I): CA 64.389 64.389 65.248 -0.859 RESID 115 (I): CB 37.890 37.890 37.932 -0.042 RESID 115 (I): H 7.359 7.359 8.180 -0.821 RESID 116 (E): N 120.002 120.002 119.148 0.854 RESID 116 (E): HA 4.226 4.226 3.965 0.261 RESID 116 (E): CA 58.472 58.472 59.648 -1.176 RESID 116 (E): CB 29.371 29.371 28.979 0.392 RESID 116 (E): H 8.441 8.441 8.601 -0.160 RESID 117 (A): N 126.793 126.793 121.803 4.990 RESID 117 (A): HA 3.816 3.816 4.304 -0.488 RESID 117 (A): CA 55.569 55.569 54.976 0.593 RESID 117 (A): CB 17.593 17.593 18.533 -0.940 RESID 117 (A): H 8.488 8.488 8.084 0.404 RESID 118 (A): N 118.014 118.014 120.691 -2.677 RESID 118 (A): HA 3.929 3.929 4.056 -0.127 RESID 118 (A): CA 54.789 54.789 54.837 -0.049 RESID 118 (A): CB 17.480 17.480 18.611 -1.131 RESID 118 (A): H 8.215 8.215 7.857 0.358 RESID 119 (A): N 119.217 119.217 121.119 -1.902 RESID 119 (A): HA 3.851 3.851 3.983 -0.132 RESID 119 (A): CA 55.400 55.400 55.344 0.056 RESID 119 (A): CB 18.510 18.510 18.204 0.305 RESID 119 (A): H 8.289 8.289 8.481 -0.192 RESID 120 (T): N 116.263 116.263 115.347 0.916 RESID 120 (T): HA 3.734 3.734 3.857 -0.123 RESID 120 (T): CA 66.564 66.564 67.127 -0.563 RESID 120 (T): CB 68.361 68.361 68.390 -0.029 RESID 120 (T): H 8.190 8.190 7.761 0.429 RESID 121 (A): N 125.118 125.118 123.961 1.157 RESID 121 (A): HA 2.482 2.482 2.218 0.264 RESID 121 (A): CA 54.697 54.697 54.250 0.447 RESID 121 (A): CB 18.985 18.985 17.617 1.368 RESID 121 (A): H 7.865 7.865 7.196 0.669 RESID 122 (L): N 118.442 118.442 118.282 0.160 RESID 122 (L): HA 3.724 3.724 3.880 -0.156 RESID 122 (L): CA 57.918 57.918 57.669 0.249 RESID 122 (L): CB 42.013 42.013 41.512 0.501 RESID 122 (L): H 8.483 8.483 8.210 0.273 RESID 123 (R): N 116.297 116.297 115.938 0.359 RESID 123 (R): HA 4.044 4.044 4.419 -0.375 RESID 123 (R): CA 58.671 58.671 57.964 0.707 RESID 123 (R): CB 30.166 30.166 29.813 0.353 RESID 123 (R): H 7.509 7.509 7.864 -0.355 RESID 124 (S): N 113.838 113.838 114.012 -0.174 RESID 124 (S): HA 4.275 4.275 4.316 -0.041 RESID 124 (S): CA 60.327 60.327 60.505 -0.179 RESID 124 (S): CB 63.919 63.919 63.256 0.663 RESID 124 (S): H 7.446 7.446 7.340 0.106 RESID 125 (F): N 120.535 120.535 119.173 1.362 RESID 125 (F): HA 4.525 4.525 4.488 0.037 RESID 125 (F): CA 58.152 58.152 59.285 -1.133 RESID 125 (F): CB 39.241 39.241 39.749 -0.508 RESID 125 (F): H 7.629 7.629 7.162 0.467 RESID 126 (I): N 120.901 120.901 116.554 4.347 RESID 126 (I): HA 3.994 3.994 4.654 -0.660 RESID 126 (I): CA 61.870 61.870 59.386 2.484 RESID 126 (I): CB 38.626 38.626 40.170 -1.544 RESID 126 (I): H 7.917 7.917 8.476 -0.559 RESID 127 (Q): HA 4.187 4.187 4.662 -0.475 RESID 127 (Q): CA 56.224 56.224 55.038 1.186 RESID 127 (Q): CB 29.054 29.054 28.829 0.225 RESID 127 (Q): H 8.264 8.264 8.621 -0.357 RESID 128 (F): HA 4.685 4.685 4.594 0.091 RESID 128 (F): CA 57.534 57.534 57.993 -0.459 RESID 128 (F): CB 39.673 39.673 39.925 -0.252 RESID 128 (F): H 8.071 8.071 8.979 -0.908 RESID 129 (K): HA 4.188 4.188 4.470 -0.282 RESID 129 (K): CA 56.604 56.604 55.734 0.870 RESID 129 (K): CB 32.936 32.936 35.880 -2.945 RESID 129 (K): H 8.072 8.072 7.322 0.750 RESID 130 (D): N 121.605 121.605 119.262 2.343 RESID 130 (D): HA 4.458 4.458 4.413 0.045 RESID 130 (D): CA 54.723 54.723 55.475 -0.752 RESID 130 (D): CB 40.968 40.968 41.038 -0.070 RESID 130 (D): H 8.335 8.335 8.277 0.058 RESID 131 (G): N 108.666 108.666 105.182 3.484 RESID 131 (G): CA 45.471 45.471 44.686 0.785 RESID 131 (G): H 8.197 8.197 8.071 0.126 RESID 132 (A): N 123.461 123.461 123.244 0.217 RESID 132 (A): HA 4.279 4.279 4.618 -0.339 RESID 132 (A): CA 52.339 52.339 52.040 0.299 RESID 132 (A): CB 19.520 19.520 19.656 -0.136 RESID 132 (A): H 7.984 7.984 8.659 -0.675 RESID 133 (V): N 118.946 118.946 123.008 -4.062 RESID 133 (V): HA 3.983 3.983 4.317 -0.334 RESID 133 (V): CA 62.233 62.233 61.321 0.912 RESID 133 (V): CB 32.664 32.664 34.318 -1.653 RESID 133 (V): H 7.983 7.983 8.414 -0.431 RESID 134 (L): N 125.915 125.915 128.084 -2.169 RESID 134 (L): HA 4.307 4.307 4.405 -0.098 RESID 134 (L): CA 54.774 54.774 54.511 0.263 RESID 134 (L): CB 42.328 42.328 40.864 1.464 RESID 134 (L): H 8.217 8.217 8.526 -0.309 RESID 135 (S): N 117.832 117.832 123.280 -5.448 RESID 135 (S): HA 4.667 4.667 4.539 0.128 RESID 135 (S): CA 56.095 56.095 57.245 -1.150 RESID 135 (S): CB 63.549 63.549 63.328 0.221 RESID 135 (S): H 8.173 8.173 8.006 0.167 RESID 136 (P): HA 4.355 4.355 4.396 -0.041 RESID 136 (P): CA 63.091 63.091 63.154 -0.063 RESID 136 (P): CB 31.996 31.996 31.110 0.886 RESID 137 (L): N 121.777 121.777 126.806 -5.029 RESID 137 (L): HA 4.271 4.271 4.401 -0.130 RESID 137 (L): CA 55.050 55.050 54.572 0.478 RESID 137 (L): CB 42.372 42.372 41.702 0.670 RESID 137 (L): H 8.120 8.120 8.147 -0.027 RESID 139 (P): HA 4.315 4.315 5.130 -0.815 RESID 139 (P): CA 63.811 63.811 62.245 1.565 RESID 139 (P): CB 32.027 32.027 32.794 -0.767 N HA C CA CB H RESID 60 (P): ----- -0.135 ----- 0.174 -0.204 ----- RESID 61 (Q): ----- 0.416 ----- -2.439 1.372 ----- RESID 64 (N): -2.683 -0.109 ----- -0.235 -0.492 -0.273 RESID 65 (T): -1.126 -0.310 ----- 0.221 -1.325 -0.593 RESID 66 (V): -0.676 -0.511 ----- -0.518 0.638 -0.921 RESID 67 (A): 0.757 -0.023 ----- -0.363 0.049 0.017 RESID 68 (M): -0.460 -0.148 ----- 1.076 1.609 0.595 RESID 69 (L): 0.462 0.033 ----- -0.138 -0.833 -0.410 RESID 70 (N): 1.206 0.087 ----- -1.428 -0.134 0.092 RESID 71 (E): -2.591 -0.164 ----- 0.111 -0.158 -0.390 RESID 72 (L): -0.264 -0.049 ----- 0.119 0.587 0.073 RESID 73 (R): 1.744 0.245 ----- -0.997 2.152 0.414 RESID 74 (H): -3.709 -0.021 ----- 0.434 0.013 0.454 RESID 75 (G): 3.490 ----- ----- 1.569 ----- -0.429 RESID 76 (L): 2.404 -0.985 ----- 1.800 -0.531 0.551 RESID 77 (I): -3.422 -0.172 ----- -0.628 1.184 0.394 RESID 78 (Y): -1.626 0.280 ----- -1.233 -0.571 -0.113 RESID 79 (K): 2.877 ----- ----- ----- -0.301 0.252 RESID 80 (L): -3.733 -0.243 ----- 0.197 -0.252 -0.356 RESID 81 (E): 4.786 -0.182 ----- 0.118 ----- 0.307 RESID 82 (S): -8.304 -0.174 ----- -0.209 -1.452 -0.050 RESID 83 (Q): ----- -0.199 ----- 0.762 -0.542 ----- RESID 84 (T): 0.098 0.040 ----- -1.081 -0.127 -0.276 RESID 85 (G): -1.161 ----- ----- -0.391 ----- 0.355 RESID 86 (P): ----- -0.080 ----- 0.168 -0.394 ----- RESID 87 (V): ----- -0.278 ----- 0.803 0.014 ----- RESID 88 (H): 3.882 -0.003 ----- -0.457 0.442 0.256 RESID 89 (A): 1.164 -0.127 ----- 0.537 -0.758 -0.071 RESID 90 (P): ----- -0.247 ----- 0.770 0.221 ----- RESID 91 (L): -4.480 -0.704 ----- 0.121 0.326 0.037 RESID 92 (F): -0.642 -0.081 ----- 0.964 -0.817 -0.683 RESID 93 (T): -4.162 0.140 ----- 0.174 0.592 -0.586 RESID 94 (I): 0.754 0.247 ----- -1.569 1.361 -0.066 RESID 95 (S): -3.587 0.478 ----- -2.249 2.629 0.333 RESID 96 (V): -6.300 -0.321 ----- 0.619 0.465 -0.410 RESID 97 (E): -1.243 0.135 ----- -0.363 -0.014 -0.287 RESID 98 (V): -1.375 -0.255 ----- -0.069 0.364 -0.207 RESID 99 (D): 3.278 -0.044 ----- -0.696 -1.631 0.160 RESID 100 (G): -0.227 ----- ----- 0.610 ----- 0.347 RESID 101 (Q): -1.140 0.030 ----- -0.607 0.566 -0.387 RESID 102 (K): -3.789 -0.257 ----- 1.005 1.073 -0.110 RESID 103 (Y): -0.374 0.028 ----- 0.535 -0.223 -0.513 RESID 104 (L): -1.740 0.212 ----- 0.420 -0.495 -0.167 RESID 105 (G): -3.774 ----- ----- -0.544 ----- 0.004 RESID 106 (Q): -5.581 0.479 ----- -0.799 1.986 -0.246 RESID 107 (G): -7.070 ----- ----- 0.853 ----- -0.614 RESID 108 (R): 0.846 -0.413 ----- 1.160 -1.117 0.385 RESID 109 (S): -1.789 0.768 ----- -1.017 0.203 0.228 RESID 110 (K): 0.498 -0.539 ----- 0.325 -0.732 0.478 RESID 111 (K): -2.299 -0.320 ----- 0.545 0.408 0.047 RESID 112 (V): -0.666 0.014 ----- 0.169 0.639 -0.563 RESID 113 (A): 0.413 -0.384 ----- 0.219 -0.154 -0.546 RESID 114 (R): -1.761 -0.401 ----- 1.012 0.415 0.136 RESID 115 (I): -0.967 -0.212 ----- -0.859 -0.042 -0.821 RESID 116 (E): 0.854 0.261 ----- -1.176 0.392 -0.160 RESID 117 (A): 4.990 -0.488 ----- 0.593 -0.940 0.404 RESID 118 (A): -2.677 -0.127 ----- -0.049 -1.131 0.358 RESID 119 (A): -1.902 -0.132 ----- 0.056 0.305 -0.192 RESID 120 (T): 0.916 -0.123 ----- -0.563 -0.029 0.429 RESID 121 (A): 1.157 0.264 ----- 0.447 1.368 0.669 RESID 122 (L): 0.160 -0.156 ----- 0.249 0.501 0.273 RESID 123 (R): 0.359 -0.375 ----- 0.707 0.353 -0.355 RESID 124 (S): -0.174 -0.041 ----- -0.179 0.663 0.106 RESID 125 (F): 1.362 0.037 ----- -1.133 -0.508 0.467 RESID 126 (I): 4.347 -0.660 ----- 2.484 -1.544 -0.559 RESID 127 (Q): ----- -0.475 ----- 1.186 0.225 -0.357 RESID 128 (F): ----- 0.091 ----- -0.459 -0.252 -0.908 RESID 129 (K): ----- -0.282 ----- 0.870 -2.945 0.750 RESID 130 (D): 2.343 0.045 ----- -0.752 -0.070 0.058 RESID 131 (G): 3.484 ----- ----- 0.785 ----- 0.126 RESID 132 (A): 0.217 -0.339 ----- 0.299 -0.136 -0.675 RESID 133 (V): -4.062 -0.334 ----- 0.912 -1.653 -0.431 RESID 134 (L): -2.169 -0.098 ----- 0.263 1.464 -0.309 RESID 135 (S): -5.448 0.128 ----- -1.150 0.221 0.167 RESID 136 (P): ----- -0.041 ----- -0.063 0.886 ----- RESID 137 (L): -5.029 -0.130 ----- 0.478 0.670 -0.027 RESID 139 (P): ----- -0.815 ----- 1.565 -0.767 ----- DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 66 Average Difference: 0.838 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 83 Average Difference: 0.101 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 77 Average Difference: -0.052 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 71 Average Difference: -0.065 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 69 Average Difference: 0.063 +/- 0.408 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.540 -0.167 RESID 59 (I): CA 58.391 58.391 58.211 0.180 RESID 59 (I): CB 38.566 38.566 38.830 -0.264 RESID 60 (P): HA 4.361 4.361 4.340 0.021 RESID 60 (P): CA 63.120 63.120 62.611 0.509 RESID 60 (P): CB 32.137 32.137 32.387 -0.250 RESID 61 (Q): HA 4.468 4.468 4.613 -0.145 RESID 61 (Q): CA 53.462 53.462 53.107 0.355 RESID 61 (Q): CB 29.070 29.070 30.562 -1.492 RESID 64 (N): N 112.666 112.666 119.626 -6.960 RESID 64 (N): HA 4.695 4.695 4.523 0.172 RESID 64 (N): CA 51.708 51.708 53.583 -1.875 RESID 64 (N): CB 38.534 38.534 39.554 -1.020 RESID 64 (N): H 7.530 7.530 8.046 -0.516 RESID 65 (T): N 112.254 112.254 118.171 -5.917 RESID 65 (T): HA 3.693 3.693 4.108 -0.415 RESID 65 (T): CA 65.032 65.032 65.172 -0.141 RESID 65 (T): CB 67.649 67.649 68.778 -1.129 RESID 65 (T): H 7.961 7.961 8.455 -0.494 RESID 66 (V): N 122.266 122.266 122.797 -0.531 RESID 66 (V): HA 3.391 3.391 3.855 -0.464 RESID 66 (V): CA 65.741 65.741 65.843 -0.102 RESID 66 (V): CB 31.830 31.830 31.094 0.736 RESID 66 (V): H 7.051 7.051 8.620 -1.569 RESID 67 (A): N 122.426 122.426 121.933 0.493 RESID 67 (A): HA 4.050 4.050 4.041 0.009 RESID 67 (A): CA 54.676 54.676 55.039 -0.363 RESID 67 (A): CB 18.280 18.280 18.300 -0.020 RESID 67 (A): H 7.571 7.571 7.659 -0.088 RESID 68 (M): N 117.336 117.336 118.124 -0.788 RESID 68 (M): HA 3.951 3.951 4.356 -0.405 RESID 68 (M): CA 58.956 58.956 58.058 0.898 RESID 68 (M): CB 33.342 33.342 31.811 1.532 RESID 68 (M): H 8.052 8.052 7.675 0.377 RESID 69 (L): N 120.553 120.553 120.595 -0.042 RESID 69 (L): HA 3.979 3.979 3.893 0.086 RESID 69 (L): CA 57.932 57.932 58.279 -0.347 RESID 69 (L): CB 40.890 40.890 41.617 -0.727 RESID 69 (L): H 8.300 8.300 8.623 -0.323 RESID 70 (N): N 116.388 116.388 115.242 1.146 RESID 70 (N): HA 4.609 4.609 4.628 -0.019 RESID 70 (N): CA 54.817 54.817 56.067 -1.250 RESID 70 (N): CB 38.505 38.505 38.773 -0.268 RESID 70 (N): H 7.953 7.953 7.889 0.064 RESID 71 (E): N 115.648 115.648 118.142 -2.494 RESID 71 (E): HA 4.039 4.039 4.208 -0.169 RESID 71 (E): CA 57.909 57.909 57.708 0.202 RESID 71 (E): CB 29.791 29.791 30.085 -0.294 RESID 71 (E): H 7.299 7.299 7.507 -0.208 RESID 72 (L): N 118.197 118.197 119.279 -1.082 RESID 72 (L): HA 4.158 4.158 3.991 0.167 RESID 72 (L): CA 56.127 56.127 57.130 -1.003 RESID 72 (L): CB 43.514 43.514 42.445 1.069 RESID 72 (L): H 7.264 7.264 7.780 -0.516 RESID 73 (R): N 120.223 120.223 114.052 6.171 RESID 73 (R): HA 4.490 4.490 4.418 0.072 RESID 73 (R): CA 53.213 53.213 53.411 -0.198 RESID 73 (R): CB 32.939 32.939 33.548 -0.609 RESID 73 (R): H 8.130 8.130 8.052 0.078 RESID 74 (H): N 120.786 120.786 117.804 2.982 RESID 74 (H): HA 4.698 4.698 4.847 -0.149 RESID 74 (H): CA 55.596 55.596 54.645 0.951 RESID 74 (H): CB 30.711 30.711 32.007 -1.296 RESID 74 (H): H 8.384 8.384 7.958 0.426 RESID 75 (G): N 110.040 110.040 108.896 1.144 RESID 75 (G): CA 46.436 46.436 44.846 1.590 RESID 75 (G): H 8.443 8.443 8.872 -0.429 RESID 76 (L): N 119.337 119.337 117.197 2.140 RESID 76 (L): HA 4.167 4.167 5.311 -1.144 RESID 76 (L): CA 55.160 55.160 52.741 2.419 RESID 76 (L): CB 41.859 41.859 42.607 -0.748 RESID 76 (L): H 8.004 8.004 7.472 0.532 RESID 77 (I): N 121.552 121.552 124.812 -3.260 RESID 77 (I): HA 4.211 4.211 4.430 -0.219 RESID 77 (I): CA 59.758 59.758 60.442 -0.684 RESID 77 (I): CB 39.896 39.896 39.330 0.566 RESID 77 (I): H 8.219 8.219 7.830 0.389 RESID 78 (Y): N 127.812 127.812 129.017 -1.205 RESID 78 (Y): HA 5.079 5.079 4.954 0.125 RESID 78 (Y): CA 56.890 56.890 57.611 -0.721 RESID 78 (Y): CB 38.574 38.574 39.646 -1.072 RESID 78 (Y): H 8.660 8.660 8.839 -0.179 RESID 79 (K): N 125.857 125.857 123.428 2.429 RESID 79 (K): CB 35.505 35.505 36.080 -0.575 RESID 79 (K): H 9.271 9.271 9.042 0.229 RESID 80 (L): N 125.551 125.551 126.680 -1.129 RESID 80 (L): HA 4.441 4.441 4.650 -0.209 RESID 80 (L): CA 55.114 55.114 55.173 -0.059 RESID 80 (L): CB 41.248 41.248 41.929 -0.681 RESID 80 (L): H 8.721 8.721 8.969 -0.248 RESID 81 (E): N 130.089 130.089 126.503 3.586 RESID 81 (E): HA 4.251 4.251 4.480 -0.229 RESID 81 (E): CA 57.379 57.379 57.105 0.274 RESID 81 (E): H 9.050 9.050 9.017 0.033 RESID 82 (S): N 107.868 107.868 116.139 -8.271 RESID 82 (S): HA 4.488 4.488 4.625 -0.137 RESID 82 (S): CA 57.958 57.958 57.966 -0.008 RESID 82 (S): CB 64.920 64.920 66.373 -1.453 RESID 82 (S): H 7.612 7.612 7.764 -0.152 RESID 83 (Q): HA 4.868 4.868 4.968 -0.100 RESID 83 (Q): CA 55.060 55.060 54.402 0.658 RESID 83 (Q): CB 30.969 30.969 31.919 -0.950 RESID 84 (T): N 116.989 116.989 117.244 -0.255 RESID 84 (T): HA 4.667 4.667 4.634 0.033 RESID 84 (T): CA 59.866 59.866 61.090 -1.224 RESID 84 (T): CB 71.445 71.445 71.650 -0.205 RESID 84 (T): H 8.478 8.478 9.007 -0.529 RESID 85 (G): N 107.727 107.727 109.952 -2.225 RESID 85 (G): CA 43.945 43.945 44.538 -0.593 RESID 85 (G): H 8.222 8.222 8.057 0.165 RESID 86 (P): HA 4.396 4.396 4.620 -0.224 RESID 86 (P): CA 62.094 62.094 61.965 0.129 RESID 86 (P): CB 32.248 32.248 33.080 -0.832 RESID 87 (V): HA 3.575 3.575 3.897 -0.322 RESID 87 (V): CA 65.301 65.301 64.168 1.133 RESID 87 (V): CB 31.626 31.626 32.037 -0.411 RESID 88 (H): N 121.893 121.893 115.615 6.278 RESID 88 (H): HA 4.546 4.546 4.639 -0.093 RESID 88 (H): CA 56.088 56.088 56.989 -0.900 RESID 88 (H): CB 30.488 30.488 30.297 0.191 RESID 88 (H): H 8.350 8.350 8.128 0.222 RESID 89 (A): N 124.247 124.247 122.499 1.748 RESID 89 (A): HA 4.513 4.513 4.651 -0.138 RESID 89 (A): CA 50.759 50.759 49.988 0.771 RESID 89 (A): CB 18.473 18.473 19.504 -1.031 RESID 89 (A): H 7.248 7.248 7.542 -0.294 RESID 90 (P): HA 4.316 4.316 4.518 -0.202 RESID 90 (P): CA 62.981 62.981 62.624 0.357 RESID 90 (P): CB 32.934 32.934 32.581 0.353 RESID 91 (L): N 119.038 119.038 123.777 -4.739 RESID 91 (L): HA 4.394 4.394 5.134 -0.740 RESID 91 (L): CA 53.586 53.586 53.962 -0.376 RESID 91 (L): CB 44.063 44.063 44.531 -0.468 RESID 91 (L): H 8.351 8.351 8.007 0.344 RESID 92 (F): N 126.372 126.372 126.119 0.253 RESID 92 (F): HA 4.876 4.876 5.038 -0.162 RESID 92 (F): CA 57.788 57.788 56.177 1.611 RESID 92 (F): CB 40.971 40.971 42.464 -1.493 RESID 92 (F): H 9.079 9.079 9.754 -0.675 RESID 93 (T): N 117.069 117.069 120.328 -3.259 RESID 93 (T): HA 5.264 5.264 5.113 0.151 RESID 93 (T): CA 62.174 62.174 62.013 0.161 RESID 93 (T): CB 69.926 69.926 69.354 0.572 RESID 93 (T): H 8.607 8.607 9.284 -0.677 RESID 94 (I): N 130.160 130.160 128.617 1.543 RESID 94 (I): HA 5.190 5.190 4.933 0.257 RESID 94 (I): CA 57.756 57.756 59.339 -1.583 RESID 94 (I): CB 40.495 40.495 39.275 1.220 RESID 94 (I): H 9.322 9.322 9.326 -0.004 RESID 95 (S): N 119.865 119.865 122.802 -2.937 RESID 95 (S): HA 5.880 5.880 5.415 0.465 RESID 95 (S): CA 54.841 54.841 56.811 -1.970 RESID 95 (S): CB 67.727 67.727 64.877 2.850 RESID 95 (S): H 9.673 9.673 9.360 0.313 RESID 96 (V): N 118.215 118.215 124.576 -6.361 RESID 96 (V): HA 4.568 4.568 5.101 -0.533 RESID 96 (V): CA 59.809 59.809 59.678 0.131 RESID 96 (V): CB 35.493 35.493 35.866 -0.373 RESID 96 (V): H 8.877 8.877 8.881 -0.004 RESID 97 (E): N 128.740 128.740 129.490 -0.750 RESID 97 (E): HA 5.192 5.192 5.126 0.066 RESID 97 (E): CA 54.513 54.513 54.583 -0.070 RESID 97 (E): CB 31.012 31.012 31.370 -0.358 RESID 97 (E): H 7.845 7.845 8.123 -0.278 RESID 98 (V): N 125.354 125.354 127.105 -1.751 RESID 98 (V): HA 4.208 4.208 4.602 -0.394 RESID 98 (V): CA 61.218 61.218 61.177 0.041 RESID 98 (V): CB 34.395 34.395 33.797 0.598 RESID 98 (V): H 8.995 8.995 9.177 -0.182 RESID 99 (D): N 129.856 129.856 127.457 2.399 RESID 99 (D): HA 4.228 4.228 4.274 -0.046 RESID 99 (D): CA 55.141 55.141 55.739 -0.598 RESID 99 (D): CB 39.108 39.108 40.770 -1.662 RESID 99 (D): H 9.451 9.451 9.297 0.154 RESID 100 (G): N 103.064 103.064 103.414 -0.350 RESID 100 (G): CA 45.400 45.400 44.894 0.506 RESID 100 (G): H 8.645 8.645 8.501 0.144 RESID 101 (Q): N 119.911 119.911 120.729 -0.818 RESID 101 (Q): HA 4.412 4.412 4.414 -0.002 RESID 101 (Q): CA 53.539 53.539 53.856 -0.317 RESID 101 (Q): CB 31.147 31.147 30.792 0.355 RESID 101 (Q): H 7.647 7.647 8.091 -0.444 RESID 102 (K): N 122.685 122.685 125.903 -3.218 RESID 102 (K): HA 4.456 4.456 4.768 -0.312 RESID 102 (K): CA 56.222 56.222 55.044 1.178 RESID 102 (K): CB 34.054 34.054 32.463 1.591 RESID 102 (K): H 8.211 8.211 8.363 -0.152 RESID 103 (Y): N 125.300 125.300 125.129 0.171 RESID 103 (Y): HA 4.625 4.625 4.500 0.125 RESID 103 (Y): CA 57.718 57.718 57.278 0.440 RESID 103 (Y): CB 40.248 40.248 40.259 -0.011 RESID 103 (Y): H 8.806 8.806 9.211 -0.405 RESID 104 (L): N 121.590 121.590 121.412 0.178 RESID 104 (L): HA 5.330 5.330 5.192 0.138 RESID 104 (L): CA 54.086 54.086 53.845 0.241 RESID 104 (L): CB 45.352 45.352 45.831 -0.479 RESID 104 (L): H 8.521 8.521 8.550 -0.029 RESID 105 (G): N 107.496 107.496 114.047 -6.551 RESID 105 (G): CA 44.243 44.243 44.932 -0.689 RESID 105 (G): H 9.071 9.071 9.217 -0.146 RESID 106 (Q): N 118.792 118.792 123.401 -4.609 RESID 106 (Q): HA 6.052 6.052 5.692 0.360 RESID 106 (Q): CA 53.454 53.454 54.116 -0.662 RESID 106 (Q): CB 33.812 33.812 32.572 1.240 RESID 106 (Q): H 8.423 8.423 8.553 -0.130 RESID 107 (G): N 103.848 103.848 110.098 -6.250 RESID 107 (G): CA 45.456 45.456 44.850 0.606 RESID 107 (G): H 8.378 8.378 8.854 -0.476 RESID 108 (R): N 118.986 118.986 118.284 0.702 RESID 108 (R): HA 4.772 4.772 5.062 -0.290 RESID 108 (R): CA 56.495 56.495 55.830 0.665 RESID 108 (R): CB 29.601 29.601 30.275 -0.674 RESID 108 (R): H 9.003 9.003 8.542 0.461 RESID 109 (S): N 110.100 110.100 110.564 -0.464 RESID 109 (S): HA 4.560 4.560 3.317 1.243 RESID 109 (S): CA 55.715 55.715 56.682 -0.967 RESID 109 (S): CB 66.321 66.321 66.387 -0.066 RESID 109 (S): H 7.488 7.488 7.319 0.169 RESID 110 (K): N 123.195 123.195 123.627 -0.432 RESID 110 (K): HA 3.260 3.260 3.805 -0.545 RESID 110 (K): CA 60.516 60.516 60.471 0.044 RESID 110 (K): CB 31.386 31.386 32.176 -0.790 RESID 110 (K): H 8.591 8.591 8.279 0.312 RESID 111 (K): N 117.995 117.995 120.174 -2.179 RESID 111 (K): HA 3.710 3.710 3.864 -0.154 RESID 111 (K): CA 59.755 59.755 59.821 -0.066 RESID 111 (K): CB 32.413 32.413 31.909 0.504 RESID 111 (K): H 8.041 8.041 7.294 0.747 RESID 112 (V): N 117.800 117.800 119.526 -1.726 RESID 112 (V): HA 3.577 3.577 3.661 -0.084 RESID 112 (V): CA 66.038 66.038 65.897 0.141 RESID 112 (V): CB 32.084 32.084 31.487 0.597 RESID 112 (V): H 7.336 7.336 7.825 -0.489 RESID 113 (A): N 121.915 121.915 122.263 -0.348 RESID 113 (A): HA 3.643 3.643 4.048 -0.405 RESID 113 (A): CA 55.665 55.665 55.521 0.144 RESID 113 (A): CB 18.194 18.194 18.353 -0.159 RESID 113 (A): H 7.863 7.863 8.572 -0.709 RESID 114 (R): N 117.110 117.110 118.837 -1.727 RESID 114 (R): HA 3.678 3.678 4.123 -0.445 RESID 114 (R): CA 60.340 60.340 59.328 1.012 RESID 114 (R): CB 30.525 30.525 30.190 0.335 RESID 114 (R): H 7.996 7.996 7.912 0.084 RESID 115 (I): N 119.448 119.448 120.706 -1.258 RESID 115 (I): HA 3.541 3.541 3.739 -0.198 RESID 115 (I): CA 64.389 64.389 65.274 -0.885 RESID 115 (I): CB 37.890 37.890 37.924 -0.034 RESID 115 (I): H 7.359 7.359 8.089 -0.730 RESID 116 (E): N 120.002 120.002 119.237 0.765 RESID 116 (E): HA 4.226 4.226 3.965 0.261 RESID 116 (E): CA 58.472 58.472 59.775 -1.303 RESID 116 (E): CB 29.371 29.371 28.974 0.397 RESID 116 (E): H 8.441 8.441 8.737 -0.296 RESID 117 (A): N 126.793 126.793 121.935 4.858 RESID 117 (A): HA 3.816 3.816 4.341 -0.525 RESID 117 (A): CA 55.569 55.569 55.032 0.537 RESID 117 (A): CB 17.593 17.593 18.503 -0.910 RESID 117 (A): H 8.488 8.488 7.936 0.552 RESID 118 (A): N 118.014 118.014 120.735 -2.721 RESID 118 (A): HA 3.929 3.929 4.041 -0.112 RESID 118 (A): CA 54.789 54.789 54.877 -0.088 RESID 118 (A): CB 17.480 17.480 18.608 -1.128 RESID 118 (A): H 8.215 8.215 7.953 0.262 RESID 119 (A): N 119.217 119.217 121.089 -1.872 RESID 119 (A): HA 3.851 3.851 4.025 -0.174 RESID 119 (A): CA 55.400 55.400 55.317 0.083 RESID 119 (A): CB 18.510 18.510 18.250 0.260 RESID 119 (A): H 8.289 8.289 8.511 -0.222 RESID 120 (T): N 116.263 116.263 115.623 0.640 RESID 120 (T): HA 3.734 3.734 3.865 -0.131 RESID 120 (T): CA 66.564 66.564 67.166 -0.602 RESID 120 (T): CB 68.361 68.361 68.497 -0.136 RESID 120 (T): H 8.190 8.190 7.772 0.418 RESID 121 (A): N 125.118 125.118 123.665 1.453 RESID 121 (A): HA 2.482 2.482 2.396 0.086 RESID 121 (A): CA 54.697 54.697 54.262 0.435 RESID 121 (A): CB 18.985 18.985 17.622 1.363 RESID 121 (A): H 7.865 7.865 7.250 0.615 RESID 122 (L): N 118.442 118.442 118.265 0.177 RESID 122 (L): HA 3.724 3.724 4.062 -0.339 RESID 122 (L): CA 57.918 57.918 57.859 0.059 RESID 122 (L): CB 42.013 42.013 41.590 0.423 RESID 122 (L): H 8.483 8.483 8.229 0.254 RESID 123 (R): N 116.297 116.297 116.102 0.195 RESID 123 (R): HA 4.044 4.044 4.609 -0.565 RESID 123 (R): CA 58.671 58.671 57.885 0.786 RESID 123 (R): CB 30.166 30.166 29.737 0.429 RESID 123 (R): H 7.509 7.509 7.839 -0.330 RESID 124 (S): N 113.838 113.838 114.039 -0.201 RESID 124 (S): HA 4.275 4.275 4.290 -0.015 RESID 124 (S): CA 60.327 60.327 60.436 -0.109 RESID 124 (S): CB 63.919 63.919 63.408 0.511 RESID 124 (S): H 7.446 7.446 7.544 -0.098 RESID 125 (F): N 120.535 120.535 119.665 0.870 RESID 125 (F): HA 4.525 4.525 4.433 0.092 RESID 125 (F): CA 58.152 58.152 59.953 -1.801 RESID 125 (F): CB 39.241 39.241 39.787 -0.546 RESID 125 (F): H 7.629 7.629 7.191 0.438 RESID 126 (I): N 120.901 120.901 116.462 4.439 RESID 126 (I): HA 3.994 3.994 4.546 -0.552 RESID 126 (I): CA 61.870 61.870 59.649 2.221 RESID 126 (I): CB 38.626 38.626 40.089 -1.463 RESID 126 (I): H 7.917 7.917 8.020 -0.103 RESID 127 (Q): HA 4.187 4.187 4.655 -0.468 RESID 127 (Q): CA 56.224 56.224 55.190 1.034 RESID 127 (Q): CB 29.054 29.054 30.138 -1.084 RESID 127 (Q): H 8.264 8.264 8.367 -0.103 RESID 128 (F): HA 4.685 4.685 4.601 0.084 RESID 128 (F): CA 57.534 57.534 57.562 -0.028 RESID 128 (F): CB 39.673 39.673 39.067 0.606 RESID 128 (F): H 8.071 8.071 8.637 -0.566 RESID 129 (K): HA 4.188 4.188 4.035 0.153 RESID 129 (K): CA 56.604 56.604 56.773 -0.169 RESID 129 (K): CB 32.936 32.936 31.672 1.264 RESID 129 (K): H 8.072 8.072 8.735 -0.663 RESID 130 (D): N 121.605 121.605 119.140 2.465 RESID 130 (D): HA 4.458 4.458 4.540 -0.082 RESID 130 (D): CA 54.723 54.723 55.376 -0.653 RESID 130 (D): CB 40.968 40.968 41.514 -0.546 RESID 130 (D): H 8.335 8.335 8.303 0.032 RESID 131 (G): N 108.666 108.666 108.395 0.271 RESID 131 (G): CA 45.471 45.471 44.955 0.516 RESID 131 (G): H 8.197 8.197 8.126 0.071 RESID 132 (A): N 123.461 123.461 125.952 -2.491 RESID 132 (A): HA 4.279 4.279 4.712 -0.433 RESID 132 (A): CA 52.339 52.339 51.532 0.807 RESID 132 (A): CB 19.520 19.520 19.556 -0.036 RESID 132 (A): H 7.984 7.984 8.377 -0.393 RESID 133 (V): N 118.946 118.946 120.171 -1.225 RESID 133 (V): HA 3.983 3.983 4.346 -0.363 RESID 133 (V): CA 62.233 62.233 61.076 1.157 RESID 133 (V): CB 32.664 32.664 33.054 -0.390 RESID 133 (V): H 7.983 7.983 8.375 -0.392 RESID 134 (L): N 125.915 125.915 122.069 3.846 RESID 134 (L): HA 4.307 4.307 4.593 -0.286 RESID 134 (L): CA 54.774 54.774 55.219 -0.445 RESID 134 (L): CB 42.328 42.328 40.504 1.824 RESID 134 (L): H 8.217 8.217 8.412 -0.195 RESID 135 (S): N 117.832 117.832 118.555 -0.723 RESID 135 (S): HA 4.667 4.667 4.832 -0.166 RESID 135 (S): CA 56.095 56.095 56.020 0.075 RESID 135 (S): CB 63.549 63.549 64.669 -1.121 RESID 135 (S): H 8.173 8.173 8.126 0.047 RESID 136 (P): HA 4.355 4.355 4.396 -0.041 RESID 136 (P): CA 63.091 63.091 63.533 -0.442 RESID 136 (P): CB 31.996 31.996 31.135 0.861 RESID 137 (L): N 121.777 121.777 126.047 -4.270 RESID 137 (L): HA 4.271 4.271 4.431 -0.160 RESID 137 (L): CA 55.050 55.050 54.585 0.465 RESID 137 (L): CB 42.372 42.372 41.169 1.203 RESID 137 (L): H 8.120 8.120 8.210 -0.090 RESID 139 (P): HA 4.315 4.315 4.245 0.070 RESID 139 (P): CA 63.811 63.811 63.723 0.088 RESID 139 (P): CB 32.027 32.027 31.818 0.209 N HA C CA CB H RESID 60 (P): ----- 0.021 ----- 0.509 -0.250 ----- RESID 61 (Q): ----- -0.145 ----- 0.355 -1.492 ----- RESID 64 (N): -6.960 0.172 ----- -1.875 -1.020 -0.516 RESID 65 (T): -5.917 -0.415 ----- -0.141 -1.129 -0.494 RESID 66 (V): -0.531 -0.464 ----- -0.102 0.736 -1.569 RESID 67 (A): 0.493 0.009 ----- -0.363 -0.020 -0.088 RESID 68 (M): -0.788 -0.405 ----- 0.898 1.532 0.377 RESID 69 (L): -0.042 0.086 ----- -0.347 -0.727 -0.323 RESID 70 (N): 1.146 -0.019 ----- -1.250 -0.268 0.064 RESID 71 (E): -2.494 -0.169 ----- 0.202 -0.294 -0.208 RESID 72 (L): -1.082 0.167 ----- -1.003 1.069 -0.516 RESID 73 (R): 6.171 0.072 ----- -0.198 -0.609 0.078 RESID 74 (H): 2.982 -0.149 ----- 0.951 -1.296 0.426 RESID 75 (G): 1.144 ----- ----- 1.590 ----- -0.429 RESID 76 (L): 2.140 -1.144 ----- 2.419 -0.748 0.532 RESID 77 (I): -3.260 -0.219 ----- -0.684 0.566 0.389 RESID 78 (Y): -1.205 0.125 ----- -0.721 -1.072 -0.179 RESID 79 (K): 2.429 ----- ----- ----- -0.575 0.229 RESID 80 (L): -1.129 -0.209 ----- -0.059 -0.681 -0.248 RESID 81 (E): 3.586 -0.229 ----- 0.274 ----- 0.033 RESID 82 (S): -8.271 -0.137 ----- -0.008 -1.453 -0.152 RESID 83 (Q): ----- -0.100 ----- 0.658 -0.950 ----- RESID 84 (T): -0.255 0.033 ----- -1.224 -0.205 -0.529 RESID 85 (G): -2.225 ----- ----- -0.593 ----- 0.165 RESID 86 (P): ----- -0.224 ----- 0.129 -0.832 ----- RESID 87 (V): ----- -0.322 ----- 1.133 -0.411 ----- RESID 88 (H): 6.278 -0.093 ----- -0.900 0.191 0.222 RESID 89 (A): 1.748 -0.138 ----- 0.771 -1.031 -0.294 RESID 90 (P): ----- -0.202 ----- 0.357 0.353 ----- RESID 91 (L): -4.739 -0.740 ----- -0.376 -0.468 0.344 RESID 92 (F): 0.253 -0.162 ----- 1.611 -1.493 -0.675 RESID 93 (T): -3.259 0.151 ----- 0.161 0.572 -0.677 RESID 94 (I): 1.543 0.257 ----- -1.583 1.220 -0.004 RESID 95 (S): -2.937 0.465 ----- -1.970 2.850 0.313 RESID 96 (V): -6.361 -0.533 ----- 0.131 -0.373 -0.004 RESID 97 (E): -0.750 0.066 ----- -0.070 -0.358 -0.278 RESID 98 (V): -1.751 -0.394 ----- 0.041 0.598 -0.182 RESID 99 (D): 2.399 -0.046 ----- -0.598 -1.662 0.154 RESID 100 (G): -0.350 ----- ----- 0.506 ----- 0.144 RESID 101 (Q): -0.818 -0.002 ----- -0.317 0.355 -0.444 RESID 102 (K): -3.218 -0.312 ----- 1.178 1.591 -0.152 RESID 103 (Y): 0.171 0.125 ----- 0.440 -0.011 -0.405 RESID 104 (L): 0.178 0.138 ----- 0.241 -0.479 -0.029 RESID 105 (G): -6.551 ----- ----- -0.689 ----- -0.146 RESID 106 (Q): -4.609 0.360 ----- -0.662 1.240 -0.130 RESID 107 (G): -6.250 ----- ----- 0.606 ----- -0.476 RESID 108 (R): 0.702 -0.290 ----- 0.665 -0.674 0.461 RESID 109 (S): -0.464 1.243 ----- -0.967 -0.066 0.169 RESID 110 (K): -0.432 -0.545 ----- 0.044 -0.790 0.312 RESID 111 (K): -2.179 -0.154 ----- -0.066 0.504 0.747 RESID 112 (V): -1.726 -0.084 ----- 0.141 0.597 -0.489 RESID 113 (A): -0.348 -0.405 ----- 0.144 -0.159 -0.709 RESID 114 (R): -1.727 -0.445 ----- 1.012 0.335 0.084 RESID 115 (I): -1.258 -0.198 ----- -0.885 -0.034 -0.730 RESID 116 (E): 0.765 0.261 ----- -1.303 0.397 -0.296 RESID 117 (A): 4.858 -0.525 ----- 0.537 -0.910 0.552 RESID 118 (A): -2.721 -0.112 ----- -0.088 -1.128 0.262 RESID 119 (A): -1.872 -0.174 ----- 0.083 0.260 -0.222 RESID 120 (T): 0.640 -0.131 ----- -0.602 -0.136 0.418 RESID 121 (A): 1.453 0.086 ----- 0.435 1.363 0.615 RESID 122 (L): 0.177 -0.339 ----- 0.059 0.423 0.254 RESID 123 (R): 0.195 -0.565 ----- 0.786 0.429 -0.330 RESID 124 (S): -0.201 -0.015 ----- -0.109 0.511 -0.098 RESID 125 (F): 0.870 0.092 ----- -1.801 -0.546 0.438 RESID 126 (I): 4.439 -0.552 ----- 2.221 -1.463 -0.103 RESID 127 (Q): ----- -0.468 ----- 1.034 -1.084 -0.103 RESID 128 (F): ----- 0.084 ----- -0.028 0.606 -0.566 RESID 129 (K): ----- 0.153 ----- -0.169 1.264 -0.663 RESID 130 (D): 2.465 -0.082 ----- -0.653 -0.546 0.032 RESID 131 (G): 0.271 ----- ----- 0.516 ----- 0.071 RESID 132 (A): -2.491 -0.433 ----- 0.807 -0.036 -0.393 RESID 133 (V): -1.225 -0.363 ----- 1.157 -0.390 -0.392 RESID 134 (L): 3.846 -0.286 ----- -0.445 1.824 -0.195 RESID 135 (S): -0.723 -0.166 ----- 0.075 -1.121 0.047 RESID 136 (P): ----- -0.041 ----- -0.442 0.861 ----- RESID 137 (L): -4.270 -0.160 ----- 0.465 1.203 -0.090 RESID 139 (P): ----- 0.070 ----- 0.088 0.209 ----- DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 66 Average Difference: 0.667 +/- 3.018 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 83 Average Difference: 0.122 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 77 Average Difference: -0.030 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 0.912 ppm Count: 71 Average Difference: 0.079 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 69 Average Difference: 0.096 +/- 0.403 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.754 -0.381 RESID 59 (I): CA 58.391 58.391 57.454 0.937 RESID 59 (I): CB 38.566 38.566 40.211 -1.645 RESID 60 (P): HA 4.361 4.361 4.504 -0.143 RESID 60 (P): CA 63.120 63.120 62.520 0.600 RESID 60 (P): CB 32.137 32.137 32.390 -0.253 RESID 61 (Q): HA 4.468 4.468 4.607 -0.139 RESID 61 (Q): CA 53.462 53.462 54.383 -0.921 RESID 61 (Q): CB 29.070 29.070 28.576 0.494 RESID 64 (N): N 112.666 112.666 121.874 -9.208 RESID 64 (N): HA 4.695 4.695 4.564 0.131 RESID 64 (N): CA 51.708 51.708 52.591 -0.883 RESID 64 (N): CB 38.534 38.534 38.995 -0.461 RESID 64 (N): H 7.530 7.530 7.922 -0.392 RESID 65 (T): N 112.254 112.254 115.102 -2.848 RESID 65 (T): HA 3.693 3.693 4.011 -0.318 RESID 65 (T): CA 65.032 65.032 65.207 -0.175 RESID 65 (T): CB 67.649 67.649 68.889 -1.240 RESID 65 (T): H 7.961 7.961 8.533 -0.572 RESID 66 (V): N 122.266 122.266 123.350 -1.084 RESID 66 (V): HA 3.391 3.391 3.979 -0.588 RESID 66 (V): CA 65.741 65.741 66.343 -0.602 RESID 66 (V): CB 31.830 31.830 31.037 0.793 RESID 66 (V): H 7.051 7.051 7.973 -0.922 RESID 67 (A): N 122.426 122.426 121.320 1.106 RESID 67 (A): HA 4.050 4.050 3.990 0.060 RESID 67 (A): CA 54.676 54.676 55.011 -0.335 RESID 67 (A): CB 18.280 18.280 18.299 -0.019 RESID 67 (A): H 7.571 7.571 7.549 0.022 RESID 68 (M): N 117.336 117.336 117.638 -0.302 RESID 68 (M): HA 3.951 3.951 4.110 -0.159 RESID 68 (M): CA 58.956 58.956 57.705 1.251 RESID 68 (M): CB 33.342 33.342 31.727 1.615 RESID 68 (M): H 8.052 8.052 7.598 0.454 RESID 69 (L): N 120.553 120.553 119.055 1.498 RESID 69 (L): HA 3.979 3.979 3.833 0.146 RESID 69 (L): CA 57.932 57.932 58.008 -0.076 RESID 69 (L): CB 40.890 40.890 41.494 -0.604 RESID 69 (L): H 8.300 8.300 8.530 -0.230 RESID 70 (N): N 116.388 116.388 114.683 1.705 RESID 70 (N): HA 4.609 4.609 4.470 0.139 RESID 70 (N): CA 54.817 54.817 55.085 -0.268 RESID 70 (N): CB 38.505 38.505 38.497 0.008 RESID 70 (N): H 7.953 7.953 7.538 0.415 RESID 71 (E): N 115.648 115.648 118.099 -2.451 RESID 71 (E): HA 4.039 4.039 4.190 -0.151 RESID 71 (E): CA 57.909 57.909 57.484 0.425 RESID 71 (E): CB 29.791 29.791 29.683 0.108 RESID 71 (E): H 7.299 7.299 7.677 -0.378 RESID 72 (L): N 118.197 118.197 118.257 -0.060 RESID 72 (L): HA 4.158 4.158 4.169 -0.011 RESID 72 (L): CA 56.127 56.127 56.049 0.078 RESID 72 (L): CB 43.514 43.514 42.897 0.617 RESID 72 (L): H 7.264 7.264 7.028 0.236 RESID 73 (R): N 120.223 120.223 116.107 4.116 RESID 73 (R): HA 4.490 4.490 4.339 0.151 RESID 73 (R): CA 53.213 53.213 53.358 -0.145 RESID 73 (R): CB 32.939 32.939 33.233 -0.294 RESID 73 (R): H 8.130 8.130 7.960 0.170 RESID 74 (H): N 120.786 120.786 118.713 2.073 RESID 74 (H): HA 4.698 4.698 4.622 0.076 RESID 74 (H): CA 55.596 55.596 55.226 0.370 RESID 74 (H): CB 30.711 30.711 30.396 0.315 RESID 74 (H): H 8.384 8.384 8.050 0.334 RESID 75 (G): N 110.040 110.040 107.050 2.990 RESID 75 (G): CA 46.436 46.436 45.343 1.093 RESID 75 (G): H 8.443 8.443 8.805 -0.362 RESID 76 (L): N 119.337 119.337 117.085 2.252 RESID 76 (L): HA 4.167 4.167 5.300 -1.133 RESID 76 (L): CA 55.160 55.160 52.469 2.691 RESID 76 (L): CB 41.859 41.859 42.240 -0.381 RESID 76 (L): H 8.004 8.004 7.495 0.509 RESID 77 (I): N 121.552 121.552 124.898 -3.346 RESID 77 (I): HA 4.211 4.211 4.376 -0.165 RESID 77 (I): CA 59.758 59.758 60.438 -0.680 RESID 77 (I): CB 39.896 39.896 38.693 1.203 RESID 77 (I): H 8.219 8.219 8.199 0.020 RESID 78 (Y): N 127.812 127.812 129.558 -1.746 RESID 78 (Y): HA 5.079 5.079 4.826 0.253 RESID 78 (Y): CA 56.890 56.890 58.011 -1.121 RESID 78 (Y): CB 38.574 38.574 39.114 -0.539 RESID 78 (Y): H 8.660 8.660 8.744 -0.084 RESID 79 (K): N 125.857 125.857 123.829 2.028 RESID 79 (K): CB 35.505 35.505 35.844 -0.339 RESID 79 (K): H 9.271 9.271 9.006 0.265 RESID 80 (L): N 125.551 125.551 127.709 -2.158 RESID 80 (L): HA 4.441 4.441 4.622 -0.181 RESID 80 (L): CA 55.114 55.114 55.128 -0.014 RESID 80 (L): CB 41.248 41.248 41.553 -0.305 RESID 80 (L): H 8.721 8.721 9.013 -0.292 RESID 81 (E): N 130.089 130.089 126.236 3.853 RESID 81 (E): HA 4.251 4.251 4.407 -0.156 RESID 81 (E): CA 57.379 57.379 57.201 0.178 RESID 81 (E): H 9.050 9.050 8.962 0.088 RESID 82 (S): N 107.868 107.868 114.489 -6.621 RESID 82 (S): HA 4.488 4.488 4.627 -0.139 RESID 82 (S): CA 57.958 57.958 57.856 0.102 RESID 82 (S): CB 64.920 64.920 65.891 -0.972 RESID 82 (S): H 7.612 7.612 7.646 -0.034 RESID 83 (Q): HA 4.868 4.868 4.893 -0.025 RESID 83 (Q): CA 55.060 55.060 54.661 0.399 RESID 83 (Q): CB 30.969 30.969 31.607 -0.638 RESID 84 (T): N 116.989 116.989 117.475 -0.486 RESID 84 (T): HA 4.667 4.667 4.717 -0.050 RESID 84 (T): CA 59.866 59.866 60.702 -0.836 RESID 84 (T): CB 71.445 71.445 72.094 -0.649 RESID 84 (T): H 8.478 8.478 8.822 -0.344 RESID 85 (G): N 107.727 107.727 108.679 -0.952 RESID 85 (G): CA 43.945 43.945 44.327 -0.382 RESID 85 (G): H 8.222 8.222 8.084 0.138 RESID 86 (P): HA 4.396 4.396 4.695 -0.299 RESID 86 (P): CA 62.094 62.094 61.980 0.114 RESID 86 (P): CB 32.248 32.248 32.609 -0.361 RESID 87 (V): HA 3.575 3.575 3.965 -0.390 RESID 87 (V): CA 65.301 65.301 63.980 1.321 RESID 87 (V): CB 31.626 31.626 32.066 -0.440 RESID 88 (H): N 121.893 121.893 115.619 6.274 RESID 88 (H): HA 4.546 4.546 4.532 0.014 RESID 88 (H): CA 56.088 56.088 56.568 -0.480 RESID 88 (H): CB 30.488 30.488 30.227 0.261 RESID 88 (H): H 8.350 8.350 7.865 0.485 RESID 89 (A): N 124.247 124.247 123.018 1.229 RESID 89 (A): HA 4.513 4.513 4.630 -0.117 RESID 89 (A): CA 50.759 50.759 49.836 0.923 RESID 89 (A): CB 18.473 18.473 19.548 -1.075 RESID 89 (A): H 7.248 7.248 7.408 -0.160 RESID 90 (P): HA 4.316 4.316 4.523 -0.207 RESID 90 (P): CA 62.981 62.981 62.149 0.832 RESID 90 (P): CB 32.934 32.934 32.791 0.143 RESID 91 (L): N 119.038 119.038 122.512 -3.474 RESID 91 (L): HA 4.394 4.394 5.174 -0.780 RESID 91 (L): CA 53.586 53.586 53.657 -0.071 RESID 91 (L): CB 44.063 44.063 43.869 0.194 RESID 91 (L): H 8.351 8.351 8.358 -0.007 RESID 92 (F): N 126.372 126.372 126.596 -0.224 RESID 92 (F): HA 4.876 4.876 4.850 0.026 RESID 92 (F): CA 57.788 57.788 56.659 1.129 RESID 92 (F): CB 40.971 40.971 41.429 -0.458 RESID 92 (F): H 9.079 9.079 9.776 -0.697 RESID 93 (T): N 117.069 117.069 121.638 -4.569 RESID 93 (T): HA 5.264 5.264 5.011 0.253 RESID 93 (T): CA 62.174 62.174 62.181 -0.007 RESID 93 (T): CB 69.926 69.926 69.112 0.814 RESID 93 (T): H 8.607 8.607 9.110 -0.503 RESID 94 (I): N 130.160 130.160 128.803 1.357 RESID 94 (I): HA 5.190 5.190 4.844 0.346 RESID 94 (I): CA 57.756 57.756 59.526 -1.770 RESID 94 (I): CB 40.495 40.495 38.940 1.555 RESID 94 (I): H 9.322 9.322 9.210 0.112 RESID 95 (S): N 119.865 119.865 123.403 -3.538 RESID 95 (S): HA 5.880 5.880 5.411 0.469 RESID 95 (S): CA 54.841 54.841 57.002 -2.161 RESID 95 (S): CB 67.727 67.727 65.082 2.645 RESID 95 (S): H 9.673 9.673 9.382 0.291 RESID 96 (V): N 118.215 118.215 125.225 -7.010 RESID 96 (V): HA 4.568 4.568 5.005 -0.437 RESID 96 (V): CA 59.809 59.809 59.349 0.460 RESID 96 (V): CB 35.493 35.493 34.722 0.771 RESID 96 (V): H 8.877 8.877 9.252 -0.375 RESID 97 (E): N 128.740 128.740 130.470 -1.730 RESID 97 (E): HA 5.192 5.192 5.053 0.139 RESID 97 (E): CA 54.513 54.513 55.047 -0.534 RESID 97 (E): CB 31.012 31.012 31.138 -0.126 RESID 97 (E): H 7.845 7.845 8.350 -0.505 RESID 98 (V): N 125.354 125.354 127.634 -2.280 RESID 98 (V): HA 4.208 4.208 4.893 -0.685 RESID 98 (V): CA 61.218 61.218 60.757 0.461 RESID 98 (V): CB 34.395 34.395 33.409 0.986 RESID 98 (V): H 8.995 8.995 9.242 -0.247 RESID 99 (D): N 129.856 129.856 128.046 1.810 RESID 99 (D): HA 4.228 4.228 4.295 -0.067 RESID 99 (D): CA 55.141 55.141 55.560 -0.419 RESID 99 (D): CB 39.108 39.108 40.596 -1.488 RESID 99 (D): H 9.451 9.451 8.926 0.525 RESID 100 (G): N 103.064 103.064 103.919 -0.855 RESID 100 (G): CA 45.400 45.400 45.005 0.395 RESID 100 (G): H 8.645 8.645 8.615 0.030 RESID 101 (Q): N 119.911 119.911 122.322 -2.411 RESID 101 (Q): HA 4.412 4.412 4.284 0.128 RESID 101 (Q): CA 53.539 53.539 54.578 -1.039 RESID 101 (Q): CB 31.147 31.147 29.835 1.312 RESID 101 (Q): H 7.647 7.647 7.773 -0.126 RESID 102 (K): N 122.685 122.685 127.047 -4.362 RESID 102 (K): HA 4.456 4.456 4.578 -0.122 RESID 102 (K): CA 56.222 56.222 54.987 1.235 RESID 102 (K): CB 34.054 34.054 32.751 1.303 RESID 102 (K): H 8.211 8.211 8.312 -0.101 RESID 103 (Y): N 125.300 125.300 125.789 -0.489 RESID 103 (Y): HA 4.625 4.625 4.585 0.040 RESID 103 (Y): CA 57.718 57.718 57.140 0.578 RESID 103 (Y): CB 40.248 40.248 40.423 -0.175 RESID 103 (Y): H 8.806 8.806 9.346 -0.540 RESID 104 (L): N 121.590 121.590 122.739 -1.149 RESID 104 (L): HA 5.330 5.330 5.228 0.102 RESID 104 (L): CA 54.086 54.086 53.693 0.393 RESID 104 (L): CB 45.352 45.352 45.961 -0.609 RESID 104 (L): H 8.521 8.521 8.761 -0.240 RESID 105 (G): N 107.496 107.496 110.752 -3.256 RESID 105 (G): CA 44.243 44.243 44.788 -0.545 RESID 105 (G): H 9.071 9.071 8.963 0.108 RESID 106 (Q): N 118.792 118.792 122.165 -3.373 RESID 106 (Q): HA 6.052 6.052 5.602 0.450 RESID 106 (Q): CA 53.454 53.454 54.098 -0.644 RESID 106 (Q): CB 33.812 33.812 32.231 1.581 RESID 106 (Q): H 8.423 8.423 8.497 -0.074 RESID 107 (G): N 103.848 103.848 110.211 -6.363 RESID 107 (G): CA 45.456 45.456 44.588 0.868 RESID 107 (G): H 8.378 8.378 9.068 -0.690 RESID 108 (R): N 118.986 118.986 117.625 1.361 RESID 108 (R): HA 4.772 4.772 5.062 -0.290 RESID 108 (R): CA 56.495 56.495 55.697 0.798 RESID 108 (R): CB 29.601 29.601 30.605 -1.004 RESID 108 (R): H 9.003 9.003 8.586 0.417 RESID 109 (S): N 110.100 110.100 110.213 -0.113 RESID 109 (S): HA 4.560 4.560 3.285 1.275 RESID 109 (S): CA 55.715 55.715 56.446 -0.731 RESID 109 (S): CB 66.321 66.321 66.304 0.017 RESID 109 (S): H 7.488 7.488 7.195 0.293 RESID 110 (K): N 123.195 123.195 123.108 0.087 RESID 110 (K): HA 3.260 3.260 3.766 -0.506 RESID 110 (K): CA 60.516 60.516 60.999 -0.483 RESID 110 (K): CB 31.386 31.386 32.278 -0.892 RESID 110 (K): H 8.591 8.591 7.690 0.901 RESID 111 (K): N 117.995 117.995 119.605 -1.610 RESID 111 (K): HA 3.710 3.710 3.939 -0.229 RESID 111 (K): CA 59.755 59.755 59.452 0.303 RESID 111 (K): CB 32.413 32.413 31.810 0.603 RESID 111 (K): H 8.041 8.041 8.093 -0.052 RESID 112 (V): N 117.800 117.800 119.049 -1.249 RESID 112 (V): HA 3.577 3.577 3.665 -0.088 RESID 112 (V): CA 66.038 66.038 66.353 -0.315 RESID 112 (V): CB 32.084 32.084 31.319 0.765 RESID 112 (V): H 7.336 7.336 7.715 -0.379 RESID 113 (A): N 121.915 121.915 121.796 0.119 RESID 113 (A): HA 3.643 3.643 4.000 -0.357 RESID 113 (A): CA 55.665 55.665 55.480 0.185 RESID 113 (A): CB 18.194 18.194 18.401 -0.207 RESID 113 (A): H 7.863 7.863 8.451 -0.588 RESID 114 (R): N 117.110 117.110 119.083 -1.973 RESID 114 (R): HA 3.678 3.678 4.056 -0.378 RESID 114 (R): CA 60.340 60.340 59.496 0.844 RESID 114 (R): CB 30.525 30.525 30.086 0.439 RESID 114 (R): H 7.996 7.996 8.106 -0.110 RESID 115 (I): N 119.448 119.448 120.167 -0.719 RESID 115 (I): HA 3.541 3.541 3.762 -0.221 RESID 115 (I): CA 64.389 64.389 65.149 -0.760 RESID 115 (I): CB 37.890 37.890 37.964 -0.074 RESID 115 (I): H 7.359 7.359 7.705 -0.346 RESID 116 (E): N 120.002 120.002 119.149 0.853 RESID 116 (E): HA 4.226 4.226 3.983 0.243 RESID 116 (E): CA 58.472 58.472 59.604 -1.132 RESID 116 (E): CB 29.371 29.371 28.852 0.519 RESID 116 (E): H 8.441 8.441 8.452 -0.011 RESID 117 (A): N 126.793 126.793 122.005 4.788 RESID 117 (A): HA 3.816 3.816 4.396 -0.580 RESID 117 (A): CA 55.569 55.569 54.935 0.634 RESID 117 (A): CB 17.593 17.593 18.586 -0.993 RESID 117 (A): H 8.488 8.488 8.426 0.062 RESID 118 (A): N 118.014 118.014 120.316 -2.302 RESID 118 (A): HA 3.929 3.929 4.150 -0.221 RESID 118 (A): CA 54.789 54.789 54.645 0.144 RESID 118 (A): CB 17.480 17.480 18.410 -0.930 RESID 118 (A): H 8.215 8.215 8.028 0.187 RESID 119 (A): N 119.217 119.217 121.673 -2.456 RESID 119 (A): HA 3.851 3.851 3.921 -0.070 RESID 119 (A): CA 55.400 55.400 55.330 0.070 RESID 119 (A): CB 18.510 18.510 18.262 0.248 RESID 119 (A): H 8.289 8.289 8.119 0.170 RESID 120 (T): N 116.263 116.263 115.325 0.938 RESID 120 (T): HA 3.734 3.734 3.922 -0.188 RESID 120 (T): CA 66.564 66.564 67.058 -0.494 RESID 120 (T): CB 68.361 68.361 68.516 -0.155 RESID 120 (T): H 8.190 8.190 7.563 0.627 RESID 121 (A): N 125.118 125.118 124.055 1.063 RESID 121 (A): HA 2.482 2.482 2.054 0.428 RESID 121 (A): CA 54.697 54.697 54.353 0.344 RESID 121 (A): CB 18.985 18.985 17.836 1.149 RESID 121 (A): H 7.865 7.865 7.243 0.622 RESID 122 (L): N 118.442 118.442 118.335 0.107 RESID 122 (L): HA 3.724 3.724 4.021 -0.297 RESID 122 (L): CA 57.918 57.918 57.840 0.078 RESID 122 (L): CB 42.013 42.013 41.557 0.456 RESID 122 (L): H 8.483 8.483 8.095 0.388 RESID 123 (R): N 116.297 116.297 115.561 0.736 RESID 123 (R): HA 4.044 4.044 4.356 -0.312 RESID 123 (R): CA 58.671 58.671 58.283 0.388 RESID 123 (R): CB 30.166 30.166 29.641 0.525 RESID 123 (R): H 7.509 7.509 7.628 -0.119 RESID 124 (S): N 113.838 113.838 113.758 0.080 RESID 124 (S): HA 4.275 4.275 4.355 -0.080 RESID 124 (S): CA 60.327 60.327 60.127 0.201 RESID 124 (S): CB 63.919 63.919 63.525 0.394 RESID 124 (S): H 7.446 7.446 7.633 -0.187 RESID 125 (F): N 120.535 120.535 119.697 0.838 RESID 125 (F): HA 4.525 4.525 4.363 0.162 RESID 125 (F): CA 58.152 58.152 60.539 -2.387 RESID 125 (F): CB 39.241 39.241 39.634 -0.393 RESID 125 (F): H 7.629 7.629 7.368 0.261 RESID 126 (I): N 120.901 120.901 117.373 3.528 RESID 126 (I): HA 3.994 3.994 4.531 -0.537 RESID 126 (I): CA 61.870 61.870 59.403 2.467 RESID 126 (I): CB 38.626 38.626 39.210 -0.584 RESID 126 (I): H 7.917 7.917 8.074 -0.157 RESID 127 (Q): HA 4.187 4.187 4.683 -0.496 RESID 127 (Q): CA 56.224 56.224 54.960 1.264 RESID 127 (Q): CB 29.054 29.054 30.398 -1.344 RESID 127 (Q): H 8.264 8.264 8.091 0.173 RESID 128 (F): HA 4.685 4.685 4.697 -0.013 RESID 128 (F): CA 57.534 57.534 56.560 0.973 RESID 128 (F): CB 39.673 39.673 42.180 -2.507 RESID 128 (F): H 8.071 8.071 8.527 -0.456 RESID 129 (K): HA 4.188 4.188 4.297 -0.109 RESID 129 (K): CA 56.604 56.604 57.663 -1.060 RESID 129 (K): CB 32.936 32.936 32.142 0.793 RESID 129 (K): H 8.072 8.072 8.653 -0.581 RESID 130 (D): N 121.605 121.605 120.009 1.596 RESID 130 (D): HA 4.458 4.458 4.406 0.052 RESID 130 (D): CA 54.723 54.723 55.022 -0.299 RESID 130 (D): CB 40.968 40.968 40.176 0.792 RESID 130 (D): H 8.335 8.335 8.825 -0.490 RESID 131 (G): N 108.666 108.666 108.630 0.036 RESID 131 (G): CA 45.471 45.471 44.535 0.936 RESID 131 (G): H 8.197 8.197 7.900 0.297 RESID 132 (A): N 123.461 123.461 123.346 0.115 RESID 132 (A): HA 4.279 4.279 4.408 -0.129 RESID 132 (A): CA 52.339 52.339 51.683 0.656 RESID 132 (A): CB 19.520 19.520 19.917 -0.397 RESID 132 (A): H 7.984 7.984 7.472 0.512 RESID 133 (V): N 118.946 118.946 119.497 -0.551 RESID 133 (V): HA 3.983 3.983 4.403 -0.420 RESID 133 (V): CA 62.233 62.233 61.899 0.334 RESID 133 (V): CB 32.664 32.664 33.109 -0.445 RESID 133 (V): H 7.983 7.983 8.156 -0.173 RESID 134 (L): N 125.915 125.915 128.174 -2.259 RESID 134 (L): HA 4.307 4.307 4.682 -0.375 RESID 134 (L): CA 54.774 54.774 54.792 -0.018 RESID 134 (L): CB 42.328 42.328 41.574 0.754 RESID 134 (L): H 8.217 8.217 8.483 -0.266 RESID 135 (S): N 117.832 117.832 117.918 -0.086 RESID 135 (S): HA 4.667 4.667 4.999 -0.332 RESID 135 (S): CA 56.095 56.095 55.326 0.769 RESID 135 (S): CB 63.549 63.549 64.547 -0.998 RESID 135 (S): H 8.173 8.173 8.289 -0.116 RESID 136 (P): HA 4.355 4.355 4.611 -0.256 RESID 136 (P): CA 63.091 63.091 62.766 0.325 RESID 136 (P): CB 31.996 31.996 30.000 1.996 RESID 137 (L): N 121.777 121.777 118.251 3.526 RESID 137 (L): HA 4.271 4.271 4.255 0.016 RESID 137 (L): CA 55.050 55.050 56.138 -1.088 RESID 137 (L): CB 42.372 42.372 42.466 -0.094 RESID 137 (L): H 8.120 8.120 8.028 0.092 RESID 139 (P): HA 4.315 4.315 4.476 -0.161 RESID 139 (P): CA 63.811 63.811 63.893 -0.082 RESID 139 (P): CB 32.027 32.027 32.266 -0.239 N HA C CA CB H RESID 60 (P): ----- -0.143 ----- 0.600 -0.253 ----- RESID 61 (Q): ----- -0.139 ----- -0.921 0.494 ----- RESID 64 (N): -9.208 0.131 ----- -0.883 -0.461 -0.392 RESID 65 (T): -2.848 -0.318 ----- -0.175 -1.240 -0.572 RESID 66 (V): -1.084 -0.588 ----- -0.602 0.793 -0.922 RESID 67 (A): 1.106 0.060 ----- -0.335 -0.019 0.022 RESID 68 (M): -0.302 -0.159 ----- 1.251 1.615 0.454 RESID 69 (L): 1.498 0.146 ----- -0.076 -0.604 -0.230 RESID 70 (N): 1.705 0.139 ----- -0.268 0.008 0.415 RESID 71 (E): -2.451 -0.151 ----- 0.425 0.108 -0.378 RESID 72 (L): -0.060 -0.011 ----- 0.078 0.617 0.236 RESID 73 (R): 4.116 0.151 ----- -0.145 -0.294 0.170 RESID 74 (H): 2.073 0.076 ----- 0.370 0.315 0.334 RESID 75 (G): 2.990 ----- ----- 1.093 ----- -0.362 RESID 76 (L): 2.252 -1.133 ----- 2.691 -0.381 0.509 RESID 77 (I): -3.346 -0.165 ----- -0.680 1.203 0.020 RESID 78 (Y): -1.746 0.253 ----- -1.121 -0.539 -0.084 RESID 79 (K): 2.028 ----- ----- ----- -0.339 0.265 RESID 80 (L): -2.158 -0.181 ----- -0.014 -0.305 -0.292 RESID 81 (E): 3.853 -0.156 ----- 0.178 ----- 0.088 RESID 82 (S): -6.621 -0.139 ----- 0.102 -0.972 -0.034 RESID 83 (Q): ----- -0.025 ----- 0.399 -0.638 ----- RESID 84 (T): -0.486 -0.050 ----- -0.836 -0.649 -0.344 RESID 85 (G): -0.952 ----- ----- -0.382 ----- 0.138 RESID 86 (P): ----- -0.299 ----- 0.114 -0.361 ----- RESID 87 (V): ----- -0.390 ----- 1.321 -0.440 ----- RESID 88 (H): 6.274 0.014 ----- -0.480 0.261 0.485 RESID 89 (A): 1.229 -0.117 ----- 0.923 -1.075 -0.160 RESID 90 (P): ----- -0.207 ----- 0.832 0.143 ----- RESID 91 (L): -3.474 -0.780 ----- -0.071 0.194 -0.007 RESID 92 (F): -0.224 0.026 ----- 1.129 -0.458 -0.697 RESID 93 (T): -4.569 0.253 ----- -0.007 0.814 -0.503 RESID 94 (I): 1.357 0.346 ----- -1.770 1.555 0.112 RESID 95 (S): -3.538 0.469 ----- -2.161 2.645 0.291 RESID 96 (V): -7.010 -0.437 ----- 0.460 0.771 -0.375 RESID 97 (E): -1.730 0.139 ----- -0.534 -0.126 -0.505 RESID 98 (V): -2.280 -0.685 ----- 0.461 0.986 -0.247 RESID 99 (D): 1.810 -0.067 ----- -0.419 -1.488 0.525 RESID 100 (G): -0.855 ----- ----- 0.395 ----- 0.030 RESID 101 (Q): -2.411 0.128 ----- -1.039 1.312 -0.126 RESID 102 (K): -4.362 -0.122 ----- 1.235 1.303 -0.101 RESID 103 (Y): -0.489 0.040 ----- 0.578 -0.175 -0.540 RESID 104 (L): -1.149 0.102 ----- 0.393 -0.609 -0.240 RESID 105 (G): -3.256 ----- ----- -0.545 ----- 0.108 RESID 106 (Q): -3.373 0.450 ----- -0.644 1.581 -0.074 RESID 107 (G): -6.363 ----- ----- 0.868 ----- -0.690 RESID 108 (R): 1.361 -0.290 ----- 0.798 -1.004 0.417 RESID 109 (S): -0.113 1.275 ----- -0.731 0.017 0.293 RESID 110 (K): 0.087 -0.506 ----- -0.483 -0.892 0.901 RESID 111 (K): -1.610 -0.229 ----- 0.303 0.603 -0.052 RESID 112 (V): -1.249 -0.088 ----- -0.315 0.765 -0.379 RESID 113 (A): 0.119 -0.357 ----- 0.185 -0.207 -0.588 RESID 114 (R): -1.973 -0.378 ----- 0.844 0.439 -0.110 RESID 115 (I): -0.719 -0.221 ----- -0.760 -0.074 -0.346 RESID 116 (E): 0.853 0.243 ----- -1.132 0.519 -0.011 RESID 117 (A): 4.788 -0.580 ----- 0.634 -0.993 0.062 RESID 118 (A): -2.302 -0.221 ----- 0.144 -0.930 0.187 RESID 119 (A): -2.456 -0.070 ----- 0.070 0.248 0.170 RESID 120 (T): 0.938 -0.188 ----- -0.494 -0.155 0.627 RESID 121 (A): 1.063 0.428 ----- 0.344 1.149 0.622 RESID 122 (L): 0.107 -0.297 ----- 0.078 0.456 0.388 RESID 123 (R): 0.736 -0.312 ----- 0.388 0.525 -0.119 RESID 124 (S): 0.080 -0.080 ----- 0.201 0.394 -0.187 RESID 125 (F): 0.838 0.162 ----- -2.387 -0.393 0.261 RESID 126 (I): 3.528 -0.537 ----- 2.467 -0.584 -0.157 RESID 127 (Q): ----- -0.496 ----- 1.264 -1.344 0.173 RESID 128 (F): ----- -0.013 ----- 0.973 -2.507 -0.456 RESID 129 (K): ----- -0.109 ----- -1.060 0.793 -0.581 RESID 130 (D): 1.596 0.052 ----- -0.299 0.792 -0.490 RESID 131 (G): 0.036 ----- ----- 0.936 ----- 0.297 RESID 132 (A): 0.115 -0.129 ----- 0.656 -0.397 0.512 RESID 133 (V): -0.551 -0.420 ----- 0.334 -0.445 -0.173 RESID 134 (L): -2.259 -0.375 ----- -0.018 0.754 -0.266 RESID 135 (S): -0.086 -0.332 ----- 0.769 -0.998 -0.116 RESID 136 (P): ----- -0.256 ----- 0.325 1.996 ----- RESID 137 (L): 3.526 0.016 ----- -1.088 -0.094 0.092 RESID 139 (P): ----- -0.161 ----- -0.082 -0.239 ----- DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 66 Average Difference: 0.570 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 83 Average Difference: 0.118 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 77 Average Difference: -0.073 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 71 Average Difference: -0.026 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 69 Average Difference: 0.039 +/- 0.374 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.527 -0.154 RESID 59 (I): CA 58.391 58.391 57.795 0.596 RESID 59 (I): CB 38.566 38.566 37.948 0.618 RESID 60 (P): HA 4.361 4.361 4.336 0.025 RESID 60 (P): CA 63.120 63.120 63.968 -0.848 RESID 60 (P): CB 32.137 32.137 31.985 0.152 RESID 61 (Q): HA 4.468 4.468 4.682 -0.214 RESID 61 (Q): CA 53.462 53.462 52.540 0.922 RESID 61 (Q): CB 29.070 29.070 28.978 0.092 RESID 64 (N): N 112.666 112.666 117.057 -4.391 RESID 64 (N): HA 4.695 4.695 4.883 -0.188 RESID 64 (N): CA 51.708 51.708 52.015 -0.307 RESID 64 (N): CB 38.534 38.534 41.310 -2.776 RESID 64 (N): H 7.530 7.530 7.887 -0.357 RESID 65 (T): N 112.254 112.254 112.593 -0.339 RESID 65 (T): HA 3.693 3.693 4.113 -0.420 RESID 65 (T): CA 65.032 65.032 64.458 0.574 RESID 65 (T): CB 67.649 67.649 68.779 -1.130 RESID 65 (T): H 7.961 7.961 8.758 -0.797 RESID 66 (V): N 122.266 122.266 123.282 -1.016 RESID 66 (V): HA 3.391 3.391 3.967 -0.576 RESID 66 (V): CA 65.741 65.741 66.118 -0.377 RESID 66 (V): CB 31.830 31.830 31.223 0.607 RESID 66 (V): H 7.051 7.051 7.714 -0.663 RESID 67 (A): N 122.426 122.426 121.436 0.990 RESID 67 (A): HA 4.050 4.050 3.976 0.074 RESID 67 (A): CA 54.676 54.676 55.062 -0.387 RESID 67 (A): CB 18.280 18.280 18.199 0.081 RESID 67 (A): H 7.571 7.571 7.524 0.047 RESID 68 (M): N 117.336 117.336 117.348 -0.012 RESID 68 (M): HA 3.951 3.951 4.123 -0.172 RESID 68 (M): CA 58.956 58.956 57.930 1.026 RESID 68 (M): CB 33.342 33.342 31.777 1.565 RESID 68 (M): H 8.052 8.052 7.501 0.551 RESID 69 (L): N 120.553 120.553 119.128 1.425 RESID 69 (L): HA 3.979 3.979 3.947 0.032 RESID 69 (L): CA 57.932 57.932 58.191 -0.259 RESID 69 (L): CB 40.890 40.890 41.614 -0.724 RESID 69 (L): H 8.300 8.300 8.285 0.015 RESID 70 (N): N 116.388 116.388 114.403 1.985 RESID 70 (N): HA 4.609 4.609 4.716 -0.107 RESID 70 (N): CA 54.817 54.817 55.267 -0.450 RESID 70 (N): CB 38.505 38.505 38.458 0.047 RESID 70 (N): H 7.953 7.953 7.578 0.375 RESID 71 (E): N 115.648 115.648 117.555 -1.907 RESID 71 (E): HA 4.039 4.039 4.258 -0.219 RESID 71 (E): CA 57.909 57.909 57.747 0.162 RESID 71 (E): CB 29.791 29.791 29.985 -0.194 RESID 71 (E): H 7.299 7.299 7.505 -0.205 RESID 72 (L): N 118.197 118.197 117.521 0.676 RESID 72 (L): HA 4.158 4.158 4.139 0.019 RESID 72 (L): CA 56.127 56.127 56.114 0.013 RESID 72 (L): CB 43.514 43.514 42.654 0.860 RESID 72 (L): H 7.264 7.264 7.063 0.201 RESID 73 (R): N 120.223 120.223 114.619 5.604 RESID 73 (R): HA 4.490 4.490 4.410 0.080 RESID 73 (R): CA 53.213 53.213 53.820 -0.607 RESID 73 (R): CB 32.939 32.939 34.118 -1.179 RESID 73 (R): H 8.130 8.130 8.126 0.004 RESID 74 (H): N 120.786 120.786 115.789 4.997 RESID 74 (H): HA 4.698 4.698 4.761 -0.063 RESID 74 (H): CA 55.596 55.596 54.310 1.286 RESID 74 (H): CB 30.711 30.711 32.304 -1.593 RESID 74 (H): H 8.384 8.384 8.244 0.140 RESID 75 (G): N 110.040 110.040 107.487 2.553 RESID 75 (G): CA 46.436 46.436 45.420 1.016 RESID 75 (G): H 8.443 8.443 8.728 -0.285 RESID 76 (L): N 119.337 119.337 116.926 2.411 RESID 76 (L): HA 4.167 4.167 5.155 -0.988 RESID 76 (L): CA 55.160 55.160 53.617 1.544 RESID 76 (L): CB 41.859 41.859 42.867 -1.008 RESID 76 (L): H 8.004 8.004 7.360 0.644 RESID 77 (I): N 121.552 121.552 124.246 -2.694 RESID 77 (I): HA 4.211 4.211 4.478 -0.267 RESID 77 (I): CA 59.758 59.758 60.328 -0.570 RESID 77 (I): CB 39.896 39.896 39.646 0.250 RESID 77 (I): H 8.219 8.219 7.906 0.313 RESID 78 (Y): N 127.812 127.812 128.882 -1.070 RESID 78 (Y): HA 5.079 5.079 5.090 -0.011 RESID 78 (Y): CA 56.890 56.890 57.794 -0.904 RESID 78 (Y): CB 38.574 38.574 39.434 -0.861 RESID 78 (Y): H 8.660 8.660 8.900 -0.240 RESID 79 (K): N 125.857 125.857 122.552 3.305 RESID 79 (K): CB 35.505 35.505 35.935 -0.430 RESID 79 (K): H 9.271 9.271 9.221 0.050 RESID 80 (L): N 125.551 125.551 128.537 -2.986 RESID 80 (L): HA 4.441 4.441 4.653 -0.212 RESID 80 (L): CA 55.114 55.114 55.186 -0.072 RESID 80 (L): CB 41.248 41.248 41.629 -0.381 RESID 80 (L): H 8.721 8.721 8.941 -0.220 RESID 81 (E): N 130.089 130.089 125.911 4.178 RESID 81 (E): HA 4.251 4.251 4.441 -0.190 RESID 81 (E): CA 57.379 57.379 56.815 0.565 RESID 81 (E): H 9.050 9.050 8.874 0.176 RESID 82 (S): N 107.868 107.868 116.356 -8.488 RESID 82 (S): HA 4.488 4.488 4.665 -0.177 RESID 82 (S): CA 57.958 57.958 57.843 0.115 RESID 82 (S): CB 64.920 64.920 66.310 -1.390 RESID 82 (S): H 7.612 7.612 7.777 -0.165 RESID 83 (Q): HA 4.868 4.868 4.970 -0.102 RESID 83 (Q): CA 55.060 55.060 55.245 -0.184 RESID 83 (Q): CB 30.969 30.969 31.621 -0.652 RESID 84 (T): N 116.989 116.989 117.024 -0.035 RESID 84 (T): HA 4.667 4.667 4.780 -0.113 RESID 84 (T): CA 59.866 59.866 60.505 -0.639 RESID 84 (T): CB 71.445 71.445 71.336 0.109 RESID 84 (T): H 8.478 8.478 8.980 -0.502 RESID 85 (G): N 107.727 107.727 108.364 -0.637 RESID 85 (G): CA 43.945 43.945 44.139 -0.194 RESID 85 (G): H 8.222 8.222 8.230 -0.008 RESID 86 (P): HA 4.396 4.396 4.617 -0.221 RESID 86 (P): CA 62.094 62.094 61.913 0.181 RESID 86 (P): CB 32.248 32.248 32.231 0.017 RESID 87 (V): HA 3.575 3.575 3.876 -0.301 RESID 87 (V): CA 65.301 65.301 64.677 0.624 RESID 87 (V): CB 31.626 31.626 31.064 0.562 RESID 88 (H): N 121.893 121.893 118.585 3.308 RESID 88 (H): HA 4.546 4.546 4.577 -0.031 RESID 88 (H): CA 56.088 56.088 56.531 -0.443 RESID 88 (H): CB 30.488 30.488 30.246 0.242 RESID 88 (H): H 8.350 8.350 8.342 0.008 RESID 89 (A): N 124.247 124.247 123.342 0.905 RESID 89 (A): HA 4.513 4.513 4.659 -0.146 RESID 89 (A): CA 50.759 50.759 49.683 1.076 RESID 89 (A): CB 18.473 18.473 19.557 -1.084 RESID 89 (A): H 7.248 7.248 6.964 0.284 RESID 90 (P): HA 4.316 4.316 4.429 -0.113 RESID 90 (P): CA 62.981 62.981 61.982 0.999 RESID 90 (P): CB 32.934 32.934 33.013 -0.079 RESID 91 (L): N 119.038 119.038 121.373 -2.335 RESID 91 (L): HA 4.394 4.394 5.087 -0.693 RESID 91 (L): CA 53.586 53.586 53.637 -0.051 RESID 91 (L): CB 44.063 44.063 43.929 0.134 RESID 91 (L): H 8.351 8.351 8.690 -0.339 RESID 92 (F): N 126.372 126.372 126.629 -0.257 RESID 92 (F): HA 4.876 4.876 4.941 -0.065 RESID 92 (F): CA 57.788 57.788 56.943 0.845 RESID 92 (F): CB 40.971 40.971 42.046 -1.075 RESID 92 (F): H 9.079 9.079 9.735 -0.656 RESID 93 (T): N 117.069 117.069 121.740 -4.671 RESID 93 (T): HA 5.264 5.264 5.096 0.168 RESID 93 (T): CA 62.174 62.174 61.870 0.305 RESID 93 (T): CB 69.926 69.926 69.507 0.419 RESID 93 (T): H 8.607 8.607 9.234 -0.627 RESID 94 (I): N 130.160 130.160 129.094 1.066 RESID 94 (I): HA 5.190 5.190 4.932 0.258 RESID 94 (I): CA 57.756 57.756 59.267 -1.511 RESID 94 (I): CB 40.495 40.495 39.074 1.421 RESID 94 (I): H 9.322 9.322 9.159 0.163 RESID 95 (S): N 119.865 119.865 122.747 -2.882 RESID 95 (S): HA 5.880 5.880 5.446 0.434 RESID 95 (S): CA 54.841 54.841 56.686 -1.845 RESID 95 (S): CB 67.727 67.727 65.653 2.074 RESID 95 (S): H 9.673 9.673 9.344 0.329 RESID 96 (V): N 118.215 118.215 122.347 -4.132 RESID 96 (V): HA 4.568 4.568 4.946 -0.378 RESID 96 (V): CA 59.809 59.809 59.981 -0.173 RESID 96 (V): CB 35.493 35.493 35.900 -0.407 RESID 96 (V): H 8.877 8.877 8.808 0.069 RESID 97 (E): N 128.740 128.740 129.909 -1.169 RESID 97 (E): HA 5.192 5.192 4.982 0.210 RESID 97 (E): CA 54.513 54.513 55.066 -0.553 RESID 97 (E): CB 31.012 31.012 30.973 0.039 RESID 97 (E): H 7.845 7.845 8.266 -0.421 RESID 98 (V): N 125.354 125.354 127.502 -2.148 RESID 98 (V): HA 4.208 4.208 4.442 -0.234 RESID 98 (V): CA 61.218 61.218 61.391 -0.173 RESID 98 (V): CB 34.395 34.395 33.822 0.573 RESID 98 (V): H 8.995 8.995 9.197 -0.202 RESID 99 (D): N 129.856 129.856 126.462 3.394 RESID 99 (D): HA 4.228 4.228 4.332 -0.104 RESID 99 (D): CA 55.141 55.141 55.386 -0.245 RESID 99 (D): CB 39.108 39.108 40.590 -1.482 RESID 99 (D): H 9.451 9.451 9.366 0.085 RESID 100 (G): N 103.064 103.064 103.582 -0.518 RESID 100 (G): CA 45.400 45.400 45.018 0.382 RESID 100 (G): H 8.645 8.645 8.531 0.114 RESID 101 (Q): N 119.911 119.911 121.971 -2.060 RESID 101 (Q): HA 4.412 4.412 4.260 0.152 RESID 101 (Q): CA 53.539 53.539 54.580 -1.040 RESID 101 (Q): CB 31.147 31.147 29.359 1.788 RESID 101 (Q): H 7.647 7.647 7.828 -0.181 RESID 102 (K): N 122.685 122.685 126.239 -3.554 RESID 102 (K): HA 4.456 4.456 4.539 -0.083 RESID 102 (K): CA 56.222 56.222 55.005 1.217 RESID 102 (K): CB 34.054 34.054 32.428 1.626 RESID 102 (K): H 8.211 8.211 8.346 -0.135 RESID 103 (Y): N 125.300 125.300 125.730 -0.430 RESID 103 (Y): HA 4.625 4.625 4.496 0.129 RESID 103 (Y): CA 57.718 57.718 57.158 0.560 RESID 103 (Y): CB 40.248 40.248 40.830 -0.582 RESID 103 (Y): H 8.806 8.806 9.153 -0.347 RESID 104 (L): N 121.590 121.590 120.152 1.438 RESID 104 (L): HA 5.330 5.330 5.164 0.166 RESID 104 (L): CA 54.086 54.086 54.061 0.025 RESID 104 (L): CB 45.352 45.352 46.950 -1.597 RESID 104 (L): H 8.521 8.521 8.589 -0.068 RESID 105 (G): N 107.496 107.496 110.108 -2.612 RESID 105 (G): CA 44.243 44.243 45.029 -0.786 RESID 105 (G): H 9.071 9.071 9.062 0.009 RESID 106 (Q): N 118.792 118.792 123.201 -4.409 RESID 106 (Q): HA 6.052 6.052 5.579 0.473 RESID 106 (Q): CA 53.454 53.454 54.255 -0.801 RESID 106 (Q): CB 33.812 33.812 31.939 1.873 RESID 106 (Q): H 8.423 8.423 8.544 -0.121 RESID 107 (G): N 103.848 103.848 110.401 -6.553 RESID 107 (G): CA 45.456 45.456 44.505 0.951 RESID 107 (G): H 8.378 8.378 9.112 -0.734 RESID 108 (R): N 118.986 118.986 118.275 0.711 RESID 108 (R): HA 4.772 4.772 5.092 -0.320 RESID 108 (R): CA 56.495 56.495 55.781 0.714 RESID 108 (R): CB 29.601 29.601 30.489 -0.888 RESID 108 (R): H 9.003 9.003 8.601 0.402 RESID 109 (S): N 110.100 110.100 111.249 -1.149 RESID 109 (S): HA 4.560 4.560 4.068 0.492 RESID 109 (S): CA 55.715 55.715 56.858 -1.143 RESID 109 (S): CB 66.321 66.321 66.309 0.012 RESID 109 (S): H 7.488 7.488 7.317 0.171 RESID 110 (K): N 123.195 123.195 122.490 0.705 RESID 110 (K): HA 3.260 3.260 3.720 -0.460 RESID 110 (K): CA 60.516 60.516 60.029 0.487 RESID 110 (K): CB 31.386 31.386 31.978 -0.592 RESID 110 (K): H 8.591 8.591 8.005 0.586 RESID 111 (K): N 117.995 117.995 119.909 -1.914 RESID 111 (K): HA 3.710 3.710 3.977 -0.267 RESID 111 (K): CA 59.755 59.755 59.410 0.345 RESID 111 (K): CB 32.413 32.413 31.720 0.693 RESID 111 (K): H 8.041 8.041 8.206 -0.165 RESID 112 (V): N 117.800 117.800 118.470 -0.670 RESID 112 (V): HA 3.577 3.577 3.657 -0.080 RESID 112 (V): CA 66.038 66.038 65.778 0.260 RESID 112 (V): CB 32.084 32.084 31.493 0.591 RESID 112 (V): H 7.336 7.336 7.732 -0.396 RESID 113 (A): N 121.915 121.915 121.718 0.197 RESID 113 (A): HA 3.643 3.643 3.984 -0.341 RESID 113 (A): CA 55.665 55.665 55.513 0.152 RESID 113 (A): CB 18.194 18.194 18.330 -0.136 RESID 113 (A): H 7.863 7.863 8.402 -0.539 RESID 114 (R): N 117.110 117.110 118.504 -1.394 RESID 114 (R): HA 3.678 3.678 4.104 -0.426 RESID 114 (R): CA 60.340 60.340 59.714 0.626 RESID 114 (R): CB 30.525 30.525 30.093 0.432 RESID 114 (R): H 7.996 7.996 7.834 0.162 RESID 115 (I): N 119.448 119.448 119.263 0.185 RESID 115 (I): HA 3.541 3.541 3.782 -0.241 RESID 115 (I): CA 64.389 64.389 64.820 -0.431 RESID 115 (I): CB 37.890 37.890 37.876 0.014 RESID 115 (I): H 7.359 7.359 7.301 0.058 RESID 116 (E): N 120.002 120.002 119.027 0.975 RESID 116 (E): HA 4.226 4.226 3.981 0.245 RESID 116 (E): CA 58.472 58.472 59.574 -1.102 RESID 116 (E): CB 29.371 29.371 28.896 0.475 RESID 116 (E): H 8.441 8.441 8.540 -0.099 RESID 117 (A): N 126.793 126.793 121.831 4.962 RESID 117 (A): HA 3.816 3.816 4.369 -0.553 RESID 117 (A): CA 55.569 55.569 54.936 0.633 RESID 117 (A): CB 17.593 17.593 18.524 -0.931 RESID 117 (A): H 8.488 8.488 8.311 0.177 RESID 118 (A): N 118.014 118.014 120.384 -2.370 RESID 118 (A): HA 3.929 3.929 4.068 -0.139 RESID 118 (A): CA 54.789 54.789 54.679 0.110 RESID 118 (A): CB 17.480 17.480 18.566 -1.085 RESID 118 (A): H 8.215 8.215 7.689 0.526 RESID 119 (A): N 119.217 119.217 121.582 -2.365 RESID 119 (A): HA 3.851 3.851 4.001 -0.150 RESID 119 (A): CA 55.400 55.400 55.406 -0.006 RESID 119 (A): CB 18.510 18.510 18.116 0.394 RESID 119 (A): H 8.289 8.289 8.319 -0.030 RESID 120 (T): N 116.263 116.263 115.151 1.112 RESID 120 (T): HA 3.734 3.734 3.830 -0.096 RESID 120 (T): CA 66.564 66.564 66.698 -0.134 RESID 120 (T): CB 68.361 68.361 68.697 -0.336 RESID 120 (T): H 8.190 8.190 7.660 0.530 RESID 121 (A): N 125.118 125.118 123.853 1.265 RESID 121 (A): HA 2.482 2.482 2.274 0.208 RESID 121 (A): CA 54.697 54.697 54.251 0.446 RESID 121 (A): CB 18.985 18.985 17.805 1.180 RESID 121 (A): H 7.865 7.865 7.118 0.747 RESID 122 (L): N 118.442 118.442 118.462 -0.020 RESID 122 (L): HA 3.724 3.724 4.078 -0.354 RESID 122 (L): CA 57.918 57.918 57.772 0.146 RESID 122 (L): CB 42.013 42.013 41.654 0.359 RESID 122 (L): H 8.483 8.483 8.137 0.346 RESID 123 (R): N 116.297 116.297 117.466 -1.169 RESID 123 (R): HA 4.044 4.044 4.425 -0.381 RESID 123 (R): CA 58.671 58.671 58.244 0.427 RESID 123 (R): CB 30.166 30.166 29.677 0.489 RESID 123 (R): H 7.509 7.509 7.893 -0.384 RESID 124 (S): N 113.838 113.838 113.847 -0.009 RESID 124 (S): HA 4.275 4.275 4.228 0.047 RESID 124 (S): CA 60.327 60.327 60.356 -0.029 RESID 124 (S): CB 63.919 63.919 63.311 0.608 RESID 124 (S): H 7.446 7.446 7.450 -0.004 RESID 125 (F): N 120.535 120.535 119.332 1.203 RESID 125 (F): HA 4.525 4.525 4.405 0.120 RESID 125 (F): CA 58.152 58.152 60.038 -1.887 RESID 125 (F): CB 39.241 39.241 39.812 -0.571 RESID 125 (F): H 7.629 7.629 7.272 0.357 RESID 126 (I): N 120.901 120.901 116.131 4.770 RESID 126 (I): HA 3.994 3.994 4.463 -0.469 RESID 126 (I): CA 61.870 61.870 59.758 2.112 RESID 126 (I): CB 38.626 38.626 39.949 -1.323 RESID 126 (I): H 7.917 7.917 8.152 -0.235 RESID 127 (Q): HA 4.187 4.187 4.619 -0.432 RESID 127 (Q): CA 56.224 56.224 55.553 0.671 RESID 127 (Q): CB 29.054 29.054 31.488 -2.434 RESID 127 (Q): H 8.264 8.264 8.412 -0.148 RESID 128 (F): HA 4.685 4.685 4.800 -0.115 RESID 128 (F): CA 57.534 57.534 58.305 -0.771 RESID 128 (F): CB 39.673 39.673 40.245 -0.572 RESID 128 (F): H 8.071 8.071 8.454 -0.383 RESID 129 (K): HA 4.188 4.188 4.469 -0.281 RESID 129 (K): CA 56.604 56.604 55.565 1.039 RESID 129 (K): CB 32.936 32.936 34.668 -1.732 RESID 129 (K): H 8.072 8.072 7.570 0.502 RESID 130 (D): N 121.605 121.605 120.968 0.637 RESID 130 (D): HA 4.458 4.458 4.455 0.003 RESID 130 (D): CA 54.723 54.723 56.059 -1.335 RESID 130 (D): CB 40.968 40.968 40.983 -0.016 RESID 130 (D): H 8.335 8.335 8.430 -0.095 RESID 131 (G): N 108.666 108.666 105.988 2.678 RESID 131 (G): CA 45.471 45.471 45.114 0.357 RESID 131 (G): H 8.197 8.197 8.305 -0.108 RESID 132 (A): N 123.461 123.461 120.478 2.983 RESID 132 (A): HA 4.279 4.279 4.809 -0.530 RESID 132 (A): CA 52.339 52.339 51.350 0.989 RESID 132 (A): CB 19.520 19.520 21.386 -1.866 RESID 132 (A): H 7.984 7.984 7.467 0.517 RESID 133 (V): N 118.946 118.946 117.997 0.949 RESID 133 (V): HA 3.983 3.983 4.522 -0.539 RESID 133 (V): CA 62.233 62.233 61.584 0.649 RESID 133 (V): CB 32.664 32.664 33.425 -0.761 RESID 133 (V): H 7.983 7.983 8.379 -0.396 RESID 134 (L): N 125.915 125.915 128.513 -2.598 RESID 134 (L): HA 4.307 4.307 4.489 -0.182 RESID 134 (L): CA 54.774 54.774 54.722 0.051 RESID 134 (L): CB 42.328 42.328 40.722 1.606 RESID 134 (L): H 8.217 8.217 8.694 -0.476 RESID 135 (S): N 117.832 117.832 120.470 -2.638 RESID 135 (S): HA 4.667 4.667 4.890 -0.223 RESID 135 (S): CA 56.095 56.095 55.771 0.324 RESID 135 (S): CB 63.549 63.549 64.164 -0.615 RESID 135 (S): H 8.173 8.173 8.012 0.161 RESID 136 (P): HA 4.355 4.355 4.526 -0.171 RESID 136 (P): CA 63.091 63.091 63.415 -0.324 RESID 136 (P): CB 31.996 31.996 30.156 1.840 RESID 137 (L): N 121.777 121.777 118.388 3.389 RESID 137 (L): HA 4.271 4.271 4.491 -0.220 RESID 137 (L): CA 55.050 55.050 55.765 -0.715 RESID 137 (L): CB 42.372 42.372 42.392 -0.020 RESID 137 (L): H 8.120 8.120 8.215 -0.095 RESID 139 (P): HA 4.315 4.315 4.517 -0.202 RESID 139 (P): CA 63.811 63.811 62.919 0.892 RESID 139 (P): CB 32.027 32.027 31.383 0.644 N HA C CA CB H RESID 60 (P): ----- 0.025 ----- -0.848 0.152 ----- RESID 61 (Q): ----- -0.214 ----- 0.922 0.092 ----- RESID 64 (N): -4.391 -0.188 ----- -0.307 -2.776 -0.357 RESID 65 (T): -0.339 -0.420 ----- 0.574 -1.130 -0.797 RESID 66 (V): -1.016 -0.576 ----- -0.377 0.607 -0.663 RESID 67 (A): 0.990 0.074 ----- -0.387 0.081 0.047 RESID 68 (M): -0.012 -0.172 ----- 1.026 1.565 0.551 RESID 69 (L): 1.425 0.032 ----- -0.259 -0.724 0.015 RESID 70 (N): 1.985 -0.107 ----- -0.450 0.047 0.375 RESID 71 (E): -1.907 -0.219 ----- 0.162 -0.194 -0.205 RESID 72 (L): 0.676 0.019 ----- 0.013 0.860 0.201 RESID 73 (R): 5.604 0.080 ----- -0.607 -1.179 0.004 RESID 74 (H): 4.997 -0.063 ----- 1.286 -1.593 0.140 RESID 75 (G): 2.553 ----- ----- 1.016 ----- -0.285 RESID 76 (L): 2.411 -0.988 ----- 1.544 -1.008 0.644 RESID 77 (I): -2.694 -0.267 ----- -0.570 0.250 0.313 RESID 78 (Y): -1.070 -0.011 ----- -0.904 -0.861 -0.240 RESID 79 (K): 3.305 ----- ----- ----- -0.430 0.050 RESID 80 (L): -2.986 -0.212 ----- -0.072 -0.381 -0.220 RESID 81 (E): 4.178 -0.190 ----- 0.565 ----- 0.176 RESID 82 (S): -8.488 -0.177 ----- 0.115 -1.390 -0.165 RESID 83 (Q): ----- -0.102 ----- -0.184 -0.652 ----- RESID 84 (T): -0.035 -0.113 ----- -0.639 0.109 -0.502 RESID 85 (G): -0.637 ----- ----- -0.194 ----- -0.008 RESID 86 (P): ----- -0.221 ----- 0.181 0.017 ----- RESID 87 (V): ----- -0.301 ----- 0.624 0.562 ----- RESID 88 (H): 3.308 -0.031 ----- -0.443 0.242 0.008 RESID 89 (A): 0.905 -0.146 ----- 1.076 -1.084 0.284 RESID 90 (P): ----- -0.113 ----- 0.999 -0.079 ----- RESID 91 (L): -2.335 -0.693 ----- -0.051 0.134 -0.339 RESID 92 (F): -0.257 -0.065 ----- 0.845 -1.075 -0.656 RESID 93 (T): -4.671 0.168 ----- 0.305 0.419 -0.627 RESID 94 (I): 1.066 0.258 ----- -1.511 1.421 0.163 RESID 95 (S): -2.882 0.434 ----- -1.845 2.074 0.329 RESID 96 (V): -4.132 -0.378 ----- -0.173 -0.407 0.069 RESID 97 (E): -1.169 0.210 ----- -0.553 0.039 -0.421 RESID 98 (V): -2.148 -0.234 ----- -0.173 0.573 -0.202 RESID 99 (D): 3.394 -0.104 ----- -0.245 -1.482 0.085 RESID 100 (G): -0.518 ----- ----- 0.382 ----- 0.114 RESID 101 (Q): -2.060 0.152 ----- -1.040 1.788 -0.181 RESID 102 (K): -3.554 -0.083 ----- 1.217 1.626 -0.135 RESID 103 (Y): -0.430 0.129 ----- 0.560 -0.582 -0.347 RESID 104 (L): 1.438 0.166 ----- 0.025 -1.597 -0.068 RESID 105 (G): -2.612 ----- ----- -0.786 ----- 0.009 RESID 106 (Q): -4.409 0.473 ----- -0.801 1.873 -0.121 RESID 107 (G): -6.553 ----- ----- 0.951 ----- -0.734 RESID 108 (R): 0.711 -0.320 ----- 0.714 -0.888 0.402 RESID 109 (S): -1.149 0.492 ----- -1.143 0.012 0.171 RESID 110 (K): 0.705 -0.460 ----- 0.487 -0.592 0.586 RESID 111 (K): -1.914 -0.267 ----- 0.345 0.693 -0.165 RESID 112 (V): -0.670 -0.080 ----- 0.260 0.591 -0.396 RESID 113 (A): 0.197 -0.341 ----- 0.152 -0.136 -0.539 RESID 114 (R): -1.394 -0.426 ----- 0.626 0.432 0.162 RESID 115 (I): 0.185 -0.241 ----- -0.431 0.014 0.058 RESID 116 (E): 0.975 0.245 ----- -1.102 0.475 -0.099 RESID 117 (A): 4.962 -0.553 ----- 0.633 -0.931 0.177 RESID 118 (A): -2.370 -0.139 ----- 0.110 -1.085 0.526 RESID 119 (A): -2.365 -0.150 ----- -0.006 0.394 -0.030 RESID 120 (T): 1.112 -0.096 ----- -0.134 -0.336 0.530 RESID 121 (A): 1.265 0.208 ----- 0.446 1.180 0.747 RESID 122 (L): -0.020 -0.354 ----- 0.146 0.359 0.346 RESID 123 (R): -1.169 -0.381 ----- 0.427 0.489 -0.384 RESID 124 (S): -0.009 0.047 ----- -0.029 0.608 -0.004 RESID 125 (F): 1.203 0.120 ----- -1.887 -0.571 0.357 RESID 126 (I): 4.770 -0.469 ----- 2.112 -1.323 -0.235 RESID 127 (Q): ----- -0.432 ----- 0.671 -2.434 -0.148 RESID 128 (F): ----- -0.115 ----- -0.771 -0.572 -0.383 RESID 129 (K): ----- -0.281 ----- 1.039 -1.732 0.502 RESID 130 (D): 0.637 0.003 ----- -1.335 -0.016 -0.095 RESID 131 (G): 2.678 ----- ----- 0.357 ----- -0.108 RESID 132 (A): 2.983 -0.530 ----- 0.989 -1.866 0.517 RESID 133 (V): 0.949 -0.539 ----- 0.649 -0.761 -0.396 RESID 134 (L): -2.598 -0.182 ----- 0.051 1.606 -0.476 RESID 135 (S): -2.638 -0.223 ----- 0.324 -0.615 0.161 RESID 136 (P): ----- -0.171 ----- -0.324 1.840 ----- RESID 137 (L): 3.389 -0.220 ----- -0.715 -0.020 -0.095 RESID 139 (P): ----- -0.202 ----- 0.892 0.644 ----- DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 66 Average Difference: 0.192 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 83 Average Difference: 0.134 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.774 ppm Count: 77 Average Difference: -0.066 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 71 Average Difference: 0.113 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 69 Average Difference: 0.029 +/- 0.356 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.420 -0.047 RESID 59 (I): CA 58.391 58.391 59.102 -0.711 RESID 59 (I): CB 38.566 38.566 38.502 0.064 RESID 60 (P): HA 4.361 4.361 4.634 -0.273 RESID 60 (P): CA 63.120 63.120 62.281 0.839 RESID 60 (P): CB 32.137 32.137 32.728 -0.591 RESID 61 (Q): HA 4.468 4.468 4.605 -0.137 RESID 61 (Q): CA 53.462 53.462 54.214 -0.752 RESID 61 (Q): CB 29.070 29.070 29.377 -0.307 RESID 64 (N): N 112.666 112.666 122.384 -9.718 RESID 64 (N): HA 4.695 4.695 4.732 -0.037 RESID 64 (N): CA 51.708 51.708 52.444 -0.736 RESID 64 (N): CB 38.534 38.534 39.690 -1.156 RESID 64 (N): H 7.530 7.530 8.262 -0.732 RESID 65 (T): N 112.254 112.254 112.650 -0.396 RESID 65 (T): HA 3.693 3.693 4.061 -0.368 RESID 65 (T): CA 65.032 65.032 65.025 0.007 RESID 65 (T): CB 67.649 67.649 68.828 -1.179 RESID 65 (T): H 7.961 7.961 8.697 -0.736 RESID 66 (V): N 122.266 122.266 122.461 -0.195 RESID 66 (V): HA 3.391 3.391 3.993 -0.602 RESID 66 (V): CA 65.741 65.741 65.874 -0.133 RESID 66 (V): CB 31.830 31.830 30.415 1.415 RESID 66 (V): H 7.051 7.051 7.877 -0.826 RESID 67 (A): N 122.426 122.426 121.841 0.585 RESID 67 (A): HA 4.050 4.050 4.101 -0.051 RESID 67 (A): CA 54.676 54.676 54.967 -0.291 RESID 67 (A): CB 18.280 18.280 18.375 -0.095 RESID 67 (A): H 7.571 7.571 7.707 -0.136 RESID 68 (M): N 117.336 117.336 118.085 -0.749 RESID 68 (M): HA 3.951 3.951 4.272 -0.321 RESID 68 (M): CA 58.956 58.956 57.897 1.059 RESID 68 (M): CB 33.342 33.342 31.831 1.512 RESID 68 (M): H 8.052 8.052 7.760 0.292 RESID 69 (L): N 120.553 120.553 119.425 1.128 RESID 69 (L): HA 3.979 3.979 3.973 0.006 RESID 69 (L): CA 57.932 57.932 58.377 -0.445 RESID 69 (L): CB 40.890 40.890 41.722 -0.832 RESID 69 (L): H 8.300 8.300 8.589 -0.289 RESID 70 (N): N 116.388 116.388 112.936 3.452 RESID 70 (N): HA 4.609 4.609 4.568 0.041 RESID 70 (N): CA 54.817 54.817 55.806 -0.989 RESID 70 (N): CB 38.505 38.505 38.302 0.203 RESID 70 (N): H 7.953 7.953 8.690 -0.737 RESID 71 (E): N 115.648 115.648 117.748 -2.100 RESID 71 (E): HA 4.039 4.039 4.299 -0.260 RESID 71 (E): CA 57.909 57.909 57.382 0.527 RESID 71 (E): CB 29.791 29.791 30.113 -0.321 RESID 71 (E): H 7.299 7.299 7.770 -0.471 RESID 72 (L): N 118.197 118.197 118.580 -0.383 RESID 72 (L): HA 4.158 4.158 4.326 -0.168 RESID 72 (L): CA 56.127 56.127 55.838 0.289 RESID 72 (L): CB 43.514 43.514 43.534 -0.020 RESID 72 (L): H 7.264 7.264 7.210 0.054 RESID 73 (R): N 120.223 120.223 117.251 2.972 RESID 73 (R): HA 4.490 4.490 4.439 0.051 RESID 73 (R): CA 53.213 53.213 54.151 -0.938 RESID 73 (R): CB 32.939 32.939 30.865 2.074 RESID 73 (R): H 8.130 8.130 8.056 0.074 RESID 74 (H): N 120.786 120.786 122.817 -2.031 RESID 74 (H): HA 4.698 4.698 4.723 -0.025 RESID 74 (H): CA 55.596 55.596 55.630 -0.034 RESID 74 (H): CB 30.711 30.711 30.635 0.076 RESID 74 (H): H 8.384 8.384 8.160 0.224 RESID 75 (G): N 110.040 110.040 108.394 1.646 RESID 75 (G): CA 46.436 46.436 44.730 1.706 RESID 75 (G): H 8.443 8.443 8.877 -0.434 RESID 76 (L): N 119.337 119.337 117.227 2.110 RESID 76 (L): HA 4.167 4.167 4.953 -0.786 RESID 76 (L): CA 55.160 55.160 53.592 1.568 RESID 76 (L): CB 41.859 41.859 42.671 -0.812 RESID 76 (L): H 8.004 8.004 7.481 0.523 RESID 77 (I): N 121.552 121.552 124.738 -3.186 RESID 77 (I): HA 4.211 4.211 4.446 -0.235 RESID 77 (I): CA 59.758 59.758 60.271 -0.513 RESID 77 (I): CB 39.896 39.896 38.798 1.097 RESID 77 (I): H 8.219 8.219 7.880 0.339 RESID 78 (Y): N 127.812 127.812 129.613 -1.801 RESID 78 (Y): HA 5.079 5.079 4.710 0.369 RESID 78 (Y): CA 56.890 56.890 58.447 -1.557 RESID 78 (Y): CB 38.574 38.574 39.618 -1.044 RESID 78 (Y): H 8.660 8.660 8.746 -0.086 RESID 79 (K): N 125.857 125.857 120.012 5.845 RESID 79 (K): CB 35.505 35.505 36.070 -0.565 RESID 79 (K): H 9.271 9.271 8.367 0.904 RESID 80 (L): N 125.551 125.551 125.912 -0.361 RESID 80 (L): HA 4.441 4.441 4.890 -0.449 RESID 80 (L): CA 55.114 55.114 54.852 0.262 RESID 80 (L): CB 41.248 41.248 42.195 -0.947 RESID 80 (L): H 8.721 8.721 8.698 0.023 RESID 81 (E): N 130.089 130.089 126.043 4.046 RESID 81 (E): HA 4.251 4.251 4.422 -0.171 RESID 81 (E): CA 57.379 57.379 56.619 0.760 RESID 81 (E): H 9.050 9.050 9.298 -0.248 RESID 82 (S): N 107.868 107.868 114.276 -6.408 RESID 82 (S): HA 4.488 4.488 4.624 -0.136 RESID 82 (S): CA 57.958 57.958 57.882 0.076 RESID 82 (S): CB 64.920 64.920 66.010 -1.090 RESID 82 (S): H 7.612 7.612 7.639 -0.027 RESID 83 (Q): HA 4.868 4.868 4.880 -0.012 RESID 83 (Q): CA 55.060 55.060 54.743 0.317 RESID 83 (Q): CB 30.969 30.969 31.774 -0.805 RESID 84 (T): N 116.989 116.989 116.461 0.528 RESID 84 (T): HA 4.667 4.667 4.673 -0.006 RESID 84 (T): CA 59.866 59.866 60.852 -0.986 RESID 84 (T): CB 71.445 71.445 71.272 0.173 RESID 84 (T): H 8.478 8.478 8.911 -0.433 RESID 85 (G): N 107.727 107.727 109.396 -1.669 RESID 85 (G): CA 43.945 43.945 44.352 -0.407 RESID 85 (G): H 8.222 8.222 8.172 0.050 RESID 86 (P): HA 4.396 4.396 4.584 -0.188 RESID 86 (P): CA 62.094 62.094 61.930 0.164 RESID 86 (P): CB 32.248 32.248 32.707 -0.459 RESID 87 (V): HA 3.575 3.575 3.934 -0.359 RESID 87 (V): CA 65.301 65.301 64.135 1.165 RESID 87 (V): CB 31.626 31.626 31.081 0.545 RESID 88 (H): N 121.893 121.893 114.520 7.373 RESID 88 (H): HA 4.546 4.546 4.491 0.055 RESID 88 (H): CA 56.088 56.088 55.938 0.150 RESID 88 (H): CB 30.488 30.488 30.123 0.365 RESID 88 (H): H 8.350 8.350 7.821 0.529 RESID 89 (A): N 124.247 124.247 123.122 1.125 RESID 89 (A): HA 4.513 4.513 4.647 -0.134 RESID 89 (A): CA 50.759 50.759 49.912 0.847 RESID 89 (A): CB 18.473 18.473 19.599 -1.126 RESID 89 (A): H 7.248 7.248 7.459 -0.211 RESID 90 (P): HA 4.316 4.316 4.519 -0.203 RESID 90 (P): CA 62.981 62.981 62.274 0.707 RESID 90 (P): CB 32.934 32.934 33.117 -0.183 RESID 91 (L): N 119.038 119.038 121.798 -2.760 RESID 91 (L): HA 4.394 4.394 5.488 -1.094 RESID 91 (L): CA 53.586 53.586 53.670 -0.084 RESID 91 (L): CB 44.063 44.063 45.386 -1.323 RESID 91 (L): H 8.351 8.351 8.336 0.015 RESID 92 (F): N 126.372 126.372 125.826 0.546 RESID 92 (F): HA 4.876 4.876 5.093 -0.217 RESID 92 (F): CA 57.788 57.788 56.203 1.585 RESID 92 (F): CB 40.971 40.971 42.850 -1.879 RESID 92 (F): H 9.079 9.079 9.687 -0.608 RESID 93 (T): N 117.069 117.069 120.728 -3.659 RESID 93 (T): HA 5.264 5.264 5.062 0.202 RESID 93 (T): CA 62.174 62.174 62.062 0.112 RESID 93 (T): CB 69.926 69.926 69.317 0.609 RESID 93 (T): H 8.607 8.607 9.140 -0.533 RESID 94 (I): N 130.160 130.160 129.227 0.933 RESID 94 (I): HA 5.190 5.190 5.123 0.067 RESID 94 (I): CA 57.756 57.756 59.173 -1.417 RESID 94 (I): CB 40.495 40.495 39.443 1.052 RESID 94 (I): H 9.322 9.322 9.291 0.031 RESID 95 (S): N 119.865 119.865 122.645 -2.780 RESID 95 (S): HA 5.880 5.880 5.345 0.535 RESID 95 (S): CA 54.841 54.841 56.903 -2.062 RESID 95 (S): CB 67.727 67.727 64.510 3.217 RESID 95 (S): H 9.673 9.673 9.308 0.365 RESID 96 (V): N 118.215 118.215 125.033 -6.818 RESID 96 (V): HA 4.568 4.568 4.800 -0.232 RESID 96 (V): CA 59.809 59.809 59.195 0.614 RESID 96 (V): CB 35.493 35.493 34.231 1.262 RESID 96 (V): H 8.877 8.877 9.087 -0.210 RESID 97 (E): N 128.740 128.740 129.777 -1.037 RESID 97 (E): HA 5.192 5.192 5.030 0.162 RESID 97 (E): CA 54.513 54.513 54.960 -0.447 RESID 97 (E): CB 31.012 31.012 31.479 -0.467 RESID 97 (E): H 7.845 7.845 8.230 -0.385 RESID 98 (V): N 125.354 125.354 127.055 -1.701 RESID 98 (V): HA 4.208 4.208 4.483 -0.275 RESID 98 (V): CA 61.218 61.218 60.847 0.371 RESID 98 (V): CB 34.395 34.395 34.668 -0.273 RESID 98 (V): H 8.995 8.995 9.123 -0.128 RESID 99 (D): N 129.856 129.856 127.688 2.168 RESID 99 (D): HA 4.228 4.228 4.298 -0.070 RESID 99 (D): CA 55.141 55.141 55.700 -0.560 RESID 99 (D): CB 39.108 39.108 40.315 -1.207 RESID 99 (D): H 9.451 9.451 9.374 0.077 RESID 100 (G): N 103.064 103.064 103.660 -0.596 RESID 100 (G): CA 45.400 45.400 45.147 0.253 RESID 100 (G): H 8.645 8.645 8.634 0.011 RESID 101 (Q): N 119.911 119.911 119.964 -0.053 RESID 101 (Q): HA 4.412 4.412 4.357 0.055 RESID 101 (Q): CA 53.539 53.539 53.813 -0.274 RESID 101 (Q): CB 31.147 31.147 30.994 0.153 RESID 101 (Q): H 7.647 7.647 7.819 -0.172 RESID 102 (K): N 122.685 122.685 126.993 -4.308 RESID 102 (K): HA 4.456 4.456 4.552 -0.096 RESID 102 (K): CA 56.222 56.222 55.396 0.826 RESID 102 (K): CB 34.054 34.054 32.309 1.745 RESID 102 (K): H 8.211 8.211 8.483 -0.272 RESID 103 (Y): N 125.300 125.300 126.709 -1.409 RESID 103 (Y): HA 4.625 4.625 4.466 0.159 RESID 103 (Y): CA 57.718 57.718 57.275 0.443 RESID 103 (Y): CB 40.248 40.248 39.788 0.460 RESID 103 (Y): H 8.806 8.806 9.234 -0.428 RESID 104 (L): N 121.590 121.590 123.851 -2.261 RESID 104 (L): HA 5.330 5.330 5.269 0.061 RESID 104 (L): CA 54.086 54.086 53.546 0.540 RESID 104 (L): CB 45.352 45.352 45.646 -0.294 RESID 104 (L): H 8.521 8.521 8.741 -0.220 RESID 105 (G): N 107.496 107.496 111.350 -3.854 RESID 105 (G): CA 44.243 44.243 45.139 -0.896 RESID 105 (G): H 9.071 9.071 8.997 0.074 RESID 106 (Q): N 118.792 118.792 123.952 -5.160 RESID 106 (Q): HA 6.052 6.052 5.597 0.455 RESID 106 (Q): CA 53.454 53.454 54.333 -0.879 RESID 106 (Q): CB 33.812 33.812 31.567 2.244 RESID 106 (Q): H 8.423 8.423 8.612 -0.189 RESID 107 (G): N 103.848 103.848 110.480 -6.632 RESID 107 (G): CA 45.456 45.456 44.407 1.048 RESID 107 (G): H 8.378 8.378 9.011 -0.633 RESID 108 (R): N 118.986 118.986 117.642 1.344 RESID 108 (R): HA 4.772 4.772 5.075 -0.303 RESID 108 (R): CA 56.495 56.495 55.731 0.764 RESID 108 (R): CB 29.601 29.601 30.776 -1.175 RESID 108 (R): H 9.003 9.003 8.612 0.391 RESID 109 (S): N 110.100 110.100 111.121 -1.021 RESID 109 (S): HA 4.560 4.560 3.354 1.206 RESID 109 (S): CA 55.715 55.715 56.521 -0.806 RESID 109 (S): CB 66.321 66.321 65.913 0.408 RESID 109 (S): H 7.488 7.488 7.175 0.313 RESID 110 (K): N 123.195 123.195 122.346 0.849 RESID 110 (K): HA 3.260 3.260 3.783 -0.523 RESID 110 (K): CA 60.516 60.516 60.620 -0.104 RESID 110 (K): CB 31.386 31.386 32.017 -0.631 RESID 110 (K): H 8.591 8.591 8.031 0.560 RESID 111 (K): N 117.995 117.995 119.737 -1.742 RESID 111 (K): HA 3.710 3.710 3.979 -0.269 RESID 111 (K): CA 59.755 59.755 59.411 0.344 RESID 111 (K): CB 32.413 32.413 31.675 0.738 RESID 111 (K): H 8.041 8.041 8.192 -0.151 RESID 112 (V): N 117.800 117.800 118.401 -0.601 RESID 112 (V): HA 3.577 3.577 3.635 -0.058 RESID 112 (V): CA 66.038 66.038 65.781 0.257 RESID 112 (V): CB 32.084 32.084 31.477 0.608 RESID 112 (V): H 7.336 7.336 7.839 -0.503 RESID 113 (A): N 121.915 121.915 121.988 -0.073 RESID 113 (A): HA 3.643 3.643 4.047 -0.404 RESID 113 (A): CA 55.665 55.665 55.455 0.210 RESID 113 (A): CB 18.194 18.194 18.406 -0.212 RESID 113 (A): H 7.863 7.863 8.501 -0.638 RESID 114 (R): N 117.110 117.110 119.078 -1.968 RESID 114 (R): HA 3.678 3.678 4.073 -0.395 RESID 114 (R): CA 60.340 60.340 59.477 0.863 RESID 114 (R): CB 30.525 30.525 30.120 0.405 RESID 114 (R): H 7.996 7.996 8.136 -0.140 RESID 115 (I): N 119.448 119.448 120.512 -1.064 RESID 115 (I): HA 3.541 3.541 3.752 -0.211 RESID 115 (I): CA 64.389 64.389 65.174 -0.785 RESID 115 (I): CB 37.890 37.890 37.890 0.000 RESID 115 (I): H 7.359 7.359 7.907 -0.548 RESID 116 (E): N 120.002 120.002 119.101 0.901 RESID 116 (E): HA 4.226 4.226 3.978 0.248 RESID 116 (E): CA 58.472 58.472 59.515 -1.043 RESID 116 (E): CB 29.371 29.371 28.808 0.563 RESID 116 (E): H 8.441 8.441 8.439 0.002 RESID 117 (A): N 126.793 126.793 122.201 4.592 RESID 117 (A): HA 3.816 3.816 4.277 -0.461 RESID 117 (A): CA 55.569 55.569 55.173 0.396 RESID 117 (A): CB 17.593 17.593 18.505 -0.912 RESID 117 (A): H 8.488 8.488 8.456 0.032 RESID 118 (A): N 118.014 118.014 120.472 -2.458 RESID 118 (A): HA 3.929 3.929 4.107 -0.178 RESID 118 (A): CA 54.789 54.789 54.728 0.061 RESID 118 (A): CB 17.480 17.480 18.491 -1.012 RESID 118 (A): H 8.215 8.215 8.112 0.103 RESID 119 (A): N 119.217 119.217 121.183 -1.966 RESID 119 (A): HA 3.851 3.851 4.000 -0.149 RESID 119 (A): CA 55.400 55.400 55.395 0.005 RESID 119 (A): CB 18.510 18.510 18.177 0.333 RESID 119 (A): H 8.289 8.289 8.571 -0.282 RESID 120 (T): N 116.263 116.263 115.276 0.987 RESID 120 (T): HA 3.734 3.734 3.830 -0.096 RESID 120 (T): CA 66.564 66.564 67.007 -0.443 RESID 120 (T): CB 68.361 68.361 68.474 -0.113 RESID 120 (T): H 8.190 8.190 7.727 0.463 RESID 121 (A): N 125.118 125.118 123.391 1.727 RESID 121 (A): HA 2.482 2.482 1.995 0.487 RESID 121 (A): CA 54.697 54.697 54.038 0.659 RESID 121 (A): CB 18.985 18.985 17.612 1.373 RESID 121 (A): H 7.865 7.865 7.110 0.755 RESID 122 (L): N 118.442 118.442 118.134 0.308 RESID 122 (L): HA 3.724 3.724 3.964 -0.240 RESID 122 (L): CA 57.918 57.918 57.676 0.242 RESID 122 (L): CB 42.013 42.013 41.625 0.388 RESID 122 (L): H 8.483 8.483 8.151 0.332 RESID 123 (R): N 116.297 116.297 115.351 0.946 RESID 123 (R): HA 4.044 4.044 4.390 -0.346 RESID 123 (R): CA 58.671 58.671 58.104 0.567 RESID 123 (R): CB 30.166 30.166 29.514 0.652 RESID 123 (R): H 7.509 7.509 8.082 -0.573 RESID 124 (S): N 113.838 113.838 113.770 0.068 RESID 124 (S): HA 4.275 4.275 4.341 -0.066 RESID 124 (S): CA 60.327 60.327 59.941 0.386 RESID 124 (S): CB 63.919 63.919 63.568 0.351 RESID 124 (S): H 7.446 7.446 7.402 0.044 RESID 125 (F): N 120.535 120.535 119.846 0.689 RESID 125 (F): HA 4.525 4.525 4.379 0.146 RESID 125 (F): CA 58.152 58.152 59.786 -1.635 RESID 125 (F): CB 39.241 39.241 39.523 -0.282 RESID 125 (F): H 7.629 7.629 7.188 0.441 RESID 126 (I): N 120.901 120.901 115.443 5.458 RESID 126 (I): HA 3.994 3.994 4.455 -0.461 RESID 126 (I): CA 61.870 61.870 59.761 2.109 RESID 126 (I): CB 38.626 38.626 40.343 -1.717 RESID 126 (I): H 7.917 7.917 8.114 -0.197 RESID 127 (Q): HA 4.187 4.187 4.552 -0.365 RESID 127 (Q): CA 56.224 56.224 55.531 0.693 RESID 127 (Q): CB 29.054 29.054 31.798 -2.744 RESID 127 (Q): H 8.264 8.264 8.341 -0.077 RESID 128 (F): HA 4.685 4.685 4.622 0.063 RESID 128 (F): CA 57.534 57.534 58.925 -1.391 RESID 128 (F): CB 39.673 39.673 39.675 -0.002 RESID 128 (F): H 8.071 8.071 8.742 -0.671 RESID 129 (K): HA 4.188 4.188 4.476 -0.288 RESID 129 (K): CA 56.604 56.604 55.533 1.071 RESID 129 (K): CB 32.936 32.936 34.016 -1.080 RESID 129 (K): H 8.072 8.072 7.758 0.314 RESID 130 (D): N 121.605 121.605 120.064 1.541 RESID 130 (D): HA 4.458 4.458 4.536 -0.078 RESID 130 (D): CA 54.723 54.723 55.423 -0.700 RESID 130 (D): CB 40.968 40.968 40.886 0.082 RESID 130 (D): H 8.335 8.335 8.661 -0.326 RESID 131 (G): N 108.666 108.666 108.155 0.511 RESID 131 (G): CA 45.471 45.471 45.080 0.392 RESID 131 (G): H 8.197 8.197 8.470 -0.273 RESID 132 (A): N 123.461 123.461 122.360 1.101 RESID 132 (A): HA 4.279 4.279 4.906 -0.627 RESID 132 (A): CA 52.339 52.339 51.455 0.884 RESID 132 (A): CB 19.520 19.520 20.697 -1.177 RESID 132 (A): H 7.984 7.984 7.875 0.109 RESID 133 (V): N 118.946 118.946 123.205 -4.259 RESID 133 (V): HA 3.983 3.983 4.327 -0.344 RESID 133 (V): CA 62.233 62.233 61.688 0.545 RESID 133 (V): CB 32.664 32.664 31.525 1.139 RESID 133 (V): H 7.983 7.983 8.591 -0.608 RESID 134 (L): N 125.915 125.915 131.710 -5.795 RESID 134 (L): HA 4.307 4.307 4.459 -0.152 RESID 134 (L): CA 54.774 54.774 54.780 -0.006 RESID 134 (L): CB 42.328 42.328 41.035 1.293 RESID 134 (L): H 8.217 8.217 8.558 -0.341 RESID 135 (S): N 117.832 117.832 120.384 -2.552 RESID 135 (S): HA 4.667 4.667 4.751 -0.084 RESID 135 (S): CA 56.095 56.095 56.341 -0.246 RESID 135 (S): CB 63.549 63.549 65.215 -1.666 RESID 135 (S): H 8.173 8.173 7.950 0.223 RESID 136 (P): HA 4.355 4.355 4.489 -0.134 RESID 136 (P): CA 63.091 63.091 63.325 -0.234 RESID 136 (P): CB 31.996 31.996 31.547 0.449 RESID 137 (L): N 121.777 121.777 126.434 -4.657 RESID 137 (L): HA 4.271 4.271 4.592 -0.321 RESID 137 (L): CA 55.050 55.050 53.934 1.116 RESID 137 (L): CB 42.372 42.372 43.773 -1.401 RESID 137 (L): H 8.120 8.120 8.272 -0.152 RESID 139 (P): HA 4.315 4.315 4.870 -0.555 RESID 139 (P): CA 63.811 63.811 62.379 1.432 RESID 139 (P): CB 32.027 32.027 32.582 -0.555 N HA C CA CB H RESID 60 (P): ----- -0.273 ----- 0.839 -0.591 ----- RESID 61 (Q): ----- -0.137 ----- -0.752 -0.307 ----- RESID 64 (N): -9.718 -0.037 ----- -0.736 -1.156 -0.732 RESID 65 (T): -0.396 -0.368 ----- 0.007 -1.179 -0.736 RESID 66 (V): -0.195 -0.602 ----- -0.133 1.415 -0.826 RESID 67 (A): 0.585 -0.051 ----- -0.291 -0.095 -0.136 RESID 68 (M): -0.749 -0.321 ----- 1.059 1.512 0.292 RESID 69 (L): 1.128 0.006 ----- -0.445 -0.832 -0.289 RESID 70 (N): 3.452 0.041 ----- -0.989 0.203 -0.737 RESID 71 (E): -2.100 -0.260 ----- 0.527 -0.321 -0.471 RESID 72 (L): -0.383 -0.168 ----- 0.289 -0.020 0.054 RESID 73 (R): 2.972 0.051 ----- -0.938 2.074 0.074 RESID 74 (H): -2.031 -0.025 ----- -0.034 0.076 0.224 RESID 75 (G): 1.646 ----- ----- 1.706 ----- -0.434 RESID 76 (L): 2.110 -0.786 ----- 1.568 -0.812 0.523 RESID 77 (I): -3.186 -0.235 ----- -0.513 1.097 0.339 RESID 78 (Y): -1.801 0.369 ----- -1.557 -1.044 -0.086 RESID 79 (K): 5.845 ----- ----- ----- -0.565 0.904 RESID 80 (L): -0.361 -0.449 ----- 0.262 -0.947 0.023 RESID 81 (E): 4.046 -0.171 ----- 0.760 ----- -0.248 RESID 82 (S): -6.408 -0.136 ----- 0.076 -1.090 -0.027 RESID 83 (Q): ----- -0.012 ----- 0.317 -0.805 ----- RESID 84 (T): 0.528 -0.006 ----- -0.986 0.173 -0.433 RESID 85 (G): -1.669 ----- ----- -0.407 ----- 0.050 RESID 86 (P): ----- -0.188 ----- 0.164 -0.459 ----- RESID 87 (V): ----- -0.359 ----- 1.165 0.545 ----- RESID 88 (H): 7.373 0.055 ----- 0.150 0.365 0.529 RESID 89 (A): 1.125 -0.134 ----- 0.847 -1.126 -0.211 RESID 90 (P): ----- -0.203 ----- 0.707 -0.183 ----- RESID 91 (L): -2.760 -1.094 ----- -0.084 -1.323 0.015 RESID 92 (F): 0.546 -0.217 ----- 1.585 -1.879 -0.608 RESID 93 (T): -3.659 0.202 ----- 0.112 0.609 -0.533 RESID 94 (I): 0.933 0.067 ----- -1.417 1.052 0.031 RESID 95 (S): -2.780 0.535 ----- -2.062 3.217 0.365 RESID 96 (V): -6.818 -0.232 ----- 0.614 1.262 -0.210 RESID 97 (E): -1.037 0.162 ----- -0.447 -0.467 -0.385 RESID 98 (V): -1.701 -0.275 ----- 0.371 -0.273 -0.128 RESID 99 (D): 2.168 -0.070 ----- -0.560 -1.207 0.077 RESID 100 (G): -0.596 ----- ----- 0.253 ----- 0.011 RESID 101 (Q): -0.053 0.055 ----- -0.274 0.153 -0.172 RESID 102 (K): -4.308 -0.096 ----- 0.826 1.745 -0.272 RESID 103 (Y): -1.409 0.159 ----- 0.443 0.460 -0.428 RESID 104 (L): -2.261 0.061 ----- 0.540 -0.294 -0.220 RESID 105 (G): -3.854 ----- ----- -0.896 ----- 0.074 RESID 106 (Q): -5.160 0.455 ----- -0.879 2.244 -0.189 RESID 107 (G): -6.632 ----- ----- 1.048 ----- -0.633 RESID 108 (R): 1.344 -0.303 ----- 0.764 -1.175 0.391 RESID 109 (S): -1.021 1.206 ----- -0.806 0.408 0.313 RESID 110 (K): 0.849 -0.523 ----- -0.104 -0.631 0.560 RESID 111 (K): -1.742 -0.269 ----- 0.344 0.738 -0.151 RESID 112 (V): -0.601 -0.058 ----- 0.257 0.608 -0.503 RESID 113 (A): -0.073 -0.404 ----- 0.210 -0.212 -0.638 RESID 114 (R): -1.968 -0.395 ----- 0.863 0.405 -0.140 RESID 115 (I): -1.064 -0.211 ----- -0.785 0.000 -0.548 RESID 116 (E): 0.901 0.248 ----- -1.043 0.563 0.002 RESID 117 (A): 4.592 -0.461 ----- 0.396 -0.912 0.032 RESID 118 (A): -2.458 -0.178 ----- 0.061 -1.012 0.103 RESID 119 (A): -1.966 -0.149 ----- 0.005 0.333 -0.282 RESID 120 (T): 0.987 -0.096 ----- -0.443 -0.113 0.463 RESID 121 (A): 1.727 0.487 ----- 0.659 1.373 0.755 RESID 122 (L): 0.308 -0.240 ----- 0.242 0.388 0.332 RESID 123 (R): 0.946 -0.346 ----- 0.567 0.652 -0.573 RESID 124 (S): 0.068 -0.066 ----- 0.386 0.351 0.044 RESID 125 (F): 0.689 0.146 ----- -1.635 -0.282 0.441 RESID 126 (I): 5.458 -0.461 ----- 2.109 -1.717 -0.197 RESID 127 (Q): ----- -0.365 ----- 0.693 -2.744 -0.077 RESID 128 (F): ----- 0.063 ----- -1.391 -0.002 -0.671 RESID 129 (K): ----- -0.288 ----- 1.071 -1.080 0.314 RESID 130 (D): 1.541 -0.078 ----- -0.700 0.082 -0.326 RESID 131 (G): 0.511 ----- ----- 0.392 ----- -0.273 RESID 132 (A): 1.101 -0.627 ----- 0.884 -1.177 0.109 RESID 133 (V): -4.259 -0.344 ----- 0.545 1.139 -0.608 RESID 134 (L): -5.795 -0.152 ----- -0.006 1.293 -0.341 RESID 135 (S): -2.552 -0.084 ----- -0.246 -1.666 0.223 RESID 136 (P): ----- -0.134 ----- -0.234 0.449 ----- RESID 137 (L): -4.657 -0.321 ----- 1.116 -1.401 -0.152 RESID 139 (P): ----- -0.555 ----- 1.432 -0.555 ----- DATA CS_STAT_INFO N RMS: 3.154 ppm Count: 66 Average Difference: 0.677 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 83 Average Difference: 0.125 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 77 Average Difference: -0.087 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 71 Average Difference: 0.065 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 69 Average Difference: 0.101 +/- 0.388 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.357 0.016 RESID 59 (I): CA 58.391 58.391 58.002 0.389 RESID 59 (I): CB 38.566 38.566 38.680 -0.114 RESID 60 (P): HA 4.361 4.361 4.498 -0.137 RESID 60 (P): CA 63.120 63.120 62.566 0.554 RESID 60 (P): CB 32.137 32.137 32.119 0.018 RESID 61 (Q): HA 4.468 4.468 4.160 0.307 RESID 61 (Q): CA 53.462 53.462 55.821 -2.359 RESID 61 (Q): CB 29.070 29.070 26.829 2.241 RESID 64 (N): N 112.666 112.666 116.779 -4.113 RESID 64 (N): HA 4.695 4.695 4.841 -0.146 RESID 64 (N): CA 51.708 51.708 51.790 -0.082 RESID 64 (N): CB 38.534 38.534 39.657 -1.123 RESID 64 (N): H 7.530 7.530 7.555 -0.025 RESID 65 (T): N 112.254 112.254 113.545 -1.291 RESID 65 (T): HA 3.693 3.693 4.032 -0.339 RESID 65 (T): CA 65.032 65.032 64.697 0.335 RESID 65 (T): CB 67.649 67.649 68.805 -1.155 RESID 65 (T): H 7.961 7.961 8.652 -0.691 RESID 66 (V): N 122.266 122.266 122.073 0.193 RESID 66 (V): HA 3.391 3.391 3.862 -0.471 RESID 66 (V): CA 65.741 65.741 65.429 0.312 RESID 66 (V): CB 31.830 31.830 31.334 0.496 RESID 66 (V): H 7.051 7.051 7.990 -0.939 RESID 67 (A): N 122.426 122.426 121.753 0.673 RESID 67 (A): HA 4.050 4.050 4.112 -0.062 RESID 67 (A): CA 54.676 54.676 54.993 -0.317 RESID 67 (A): CB 18.280 18.280 18.391 -0.111 RESID 67 (A): H 7.571 7.571 7.526 0.045 RESID 68 (M): N 117.336 117.336 118.202 -0.866 RESID 68 (M): HA 3.951 3.951 4.160 -0.209 RESID 68 (M): CA 58.956 58.956 57.732 1.224 RESID 68 (M): CB 33.342 33.342 31.713 1.629 RESID 68 (M): H 8.052 8.052 7.505 0.547 RESID 69 (L): N 120.553 120.553 119.970 0.583 RESID 69 (L): HA 3.979 3.979 3.944 0.035 RESID 69 (L): CA 57.932 57.932 58.198 -0.266 RESID 69 (L): CB 40.890 40.890 41.641 -0.751 RESID 69 (L): H 8.300 8.300 8.795 -0.495 RESID 70 (N): N 116.388 116.388 114.664 1.724 RESID 70 (N): HA 4.609 4.609 4.652 -0.043 RESID 70 (N): CA 54.817 54.817 55.894 -1.077 RESID 70 (N): CB 38.505 38.505 38.731 -0.226 RESID 70 (N): H 7.953 7.953 7.697 0.256 RESID 71 (E): N 115.648 115.648 117.398 -1.750 RESID 71 (E): HA 4.039 4.039 4.231 -0.192 RESID 71 (E): CA 57.909 57.909 57.431 0.478 RESID 71 (E): CB 29.791 29.791 29.918 -0.127 RESID 71 (E): H 7.299 7.299 7.792 -0.493 RESID 72 (L): N 118.197 118.197 118.083 0.114 RESID 72 (L): HA 4.158 4.158 4.298 -0.140 RESID 72 (L): CA 56.127 56.127 55.836 0.291 RESID 72 (L): CB 43.514 43.514 43.319 0.195 RESID 72 (L): H 7.264 7.264 7.347 -0.083 RESID 73 (R): N 120.223 120.223 116.254 3.969 RESID 73 (R): HA 4.490 4.490 4.373 0.117 RESID 73 (R): CA 53.213 53.213 53.703 -0.490 RESID 73 (R): CB 32.939 32.939 33.868 -0.929 RESID 73 (R): H 8.130 8.130 8.096 0.034 RESID 74 (H): N 120.786 120.786 118.294 2.492 RESID 74 (H): HA 4.698 4.698 4.861 -0.163 RESID 74 (H): CA 55.596 55.596 54.463 1.133 RESID 74 (H): CB 30.711 30.711 32.555 -1.844 RESID 74 (H): H 8.384 8.384 7.984 0.400 RESID 75 (G): N 110.040 110.040 107.583 2.457 RESID 75 (G): CA 46.436 46.436 45.107 1.329 RESID 75 (G): H 8.443 8.443 8.879 -0.436 RESID 76 (L): N 119.337 119.337 116.951 2.386 RESID 76 (L): HA 4.167 4.167 4.646 -0.479 RESID 76 (L): CA 55.160 55.160 53.683 1.477 RESID 76 (L): CB 41.859 41.859 41.600 0.259 RESID 76 (L): H 8.004 8.004 7.490 0.514 RESID 77 (I): N 121.552 121.552 124.413 -2.861 RESID 77 (I): HA 4.211 4.211 4.289 -0.078 RESID 77 (I): CA 59.758 59.758 60.659 -0.901 RESID 77 (I): CB 39.896 39.896 38.835 1.061 RESID 77 (I): H 8.219 8.219 7.747 0.472 RESID 78 (Y): N 127.812 127.812 129.084 -1.272 RESID 78 (Y): HA 5.079 5.079 4.951 0.128 RESID 78 (Y): CA 56.890 56.890 57.326 -0.436 RESID 78 (Y): CB 38.574 38.574 39.135 -0.561 RESID 78 (Y): H 8.660 8.660 8.868 -0.208 RESID 79 (K): N 125.857 125.857 123.257 2.600 RESID 79 (K): CB 35.505 35.505 36.172 -0.667 RESID 79 (K): H 9.271 9.271 8.960 0.311 RESID 80 (L): N 125.551 125.551 127.964 -2.413 RESID 80 (L): HA 4.441 4.441 4.700 -0.259 RESID 80 (L): CA 55.114 55.114 54.821 0.293 RESID 80 (L): CB 41.248 41.248 41.516 -0.268 RESID 80 (L): H 8.721 8.721 8.913 -0.192 RESID 81 (E): N 130.089 130.089 125.851 4.238 RESID 81 (E): HA 4.251 4.251 4.375 -0.124 RESID 81 (E): CA 57.379 57.379 56.753 0.626 RESID 81 (E): H 9.050 9.050 9.008 0.042 RESID 82 (S): N 107.868 107.868 114.277 -6.409 RESID 82 (S): HA 4.488 4.488 4.619 -0.131 RESID 82 (S): CA 57.958 57.958 57.916 0.042 RESID 82 (S): CB 64.920 64.920 65.901 -0.981 RESID 82 (S): H 7.612 7.612 7.686 -0.074 RESID 83 (Q): HA 4.868 4.868 4.713 0.155 RESID 83 (Q): CA 55.060 55.060 54.493 0.567 RESID 83 (Q): CB 30.969 30.969 31.371 -0.402 RESID 84 (T): N 116.989 116.989 118.191 -1.202 RESID 84 (T): HA 4.667 4.667 4.604 0.063 RESID 84 (T): CA 59.866 59.866 61.140 -1.274 RESID 84 (T): CB 71.445 71.445 71.040 0.405 RESID 84 (T): H 8.478 8.478 8.472 0.006 RESID 85 (G): N 107.727 107.727 110.493 -2.766 RESID 85 (G): CA 43.945 43.945 44.643 -0.698 RESID 85 (G): H 8.222 8.222 7.880 0.342 RESID 86 (P): HA 4.396 4.396 4.574 -0.178 RESID 86 (P): CA 62.094 62.094 61.712 0.382 RESID 86 (P): CB 32.248 32.248 32.809 -0.561 RESID 87 (V): HA 3.575 3.575 3.879 -0.304 RESID 87 (V): CA 65.301 65.301 64.267 1.034 RESID 87 (V): CB 31.626 31.626 31.650 -0.024 RESID 88 (H): N 121.893 121.893 117.734 4.159 RESID 88 (H): HA 4.546 4.546 4.635 -0.089 RESID 88 (H): CA 56.088 56.088 57.132 -1.044 RESID 88 (H): CB 30.488 30.488 30.332 0.156 RESID 88 (H): H 8.350 8.350 8.124 0.226 RESID 89 (A): N 124.247 124.247 122.856 1.391 RESID 89 (A): HA 4.513 4.513 4.680 -0.167 RESID 89 (A): CA 50.759 50.759 49.895 0.864 RESID 89 (A): CB 18.473 18.473 19.537 -1.064 RESID 89 (A): H 7.248 7.248 7.520 -0.272 RESID 90 (P): HA 4.316 4.316 4.471 -0.155 RESID 90 (P): CA 62.981 62.981 62.748 0.233 RESID 90 (P): CB 32.934 32.934 32.575 0.358 RESID 91 (L): N 119.038 119.038 122.871 -3.833 RESID 91 (L): HA 4.394 4.394 5.157 -0.763 RESID 91 (L): CA 53.586 53.586 53.970 -0.384 RESID 91 (L): CB 44.063 44.063 44.822 -0.759 RESID 91 (L): H 8.351 8.351 7.582 0.769 RESID 92 (F): N 126.372 126.372 124.889 1.483 RESID 92 (F): HA 4.876 4.876 4.953 -0.077 RESID 92 (F): CA 57.788 57.788 56.411 1.377 RESID 92 (F): CB 40.971 40.971 42.650 -1.679 RESID 92 (F): H 9.079 9.079 9.717 -0.638 RESID 93 (T): N 117.069 117.069 120.698 -3.629 RESID 93 (T): HA 5.264 5.264 5.055 0.209 RESID 93 (T): CA 62.174 62.174 61.826 0.348 RESID 93 (T): CB 69.926 69.926 69.591 0.335 RESID 93 (T): H 8.607 8.607 9.229 -0.622 RESID 94 (I): N 130.160 130.160 128.773 1.387 RESID 94 (I): HA 5.190 5.190 4.917 0.273 RESID 94 (I): CA 57.756 57.756 59.141 -1.385 RESID 94 (I): CB 40.495 40.495 39.128 1.367 RESID 94 (I): H 9.322 9.322 9.269 0.053 RESID 95 (S): N 119.865 119.865 122.991 -3.126 RESID 95 (S): HA 5.880 5.880 5.503 0.377 RESID 95 (S): CA 54.841 54.841 56.853 -2.012 RESID 95 (S): CB 67.727 67.727 65.421 2.306 RESID 95 (S): H 9.673 9.673 9.456 0.217 RESID 96 (V): N 118.215 118.215 124.085 -5.870 RESID 96 (V): HA 4.568 4.568 5.133 -0.565 RESID 96 (V): CA 59.809 59.809 59.483 0.325 RESID 96 (V): CB 35.493 35.493 35.459 0.034 RESID 96 (V): H 8.877 8.877 9.178 -0.301 RESID 97 (E): N 128.740 128.740 130.194 -1.454 RESID 97 (E): HA 5.192 5.192 5.032 0.160 RESID 97 (E): CA 54.513 54.513 55.204 -0.691 RESID 97 (E): CB 31.012 31.012 30.802 0.210 RESID 97 (E): H 7.845 7.845 8.252 -0.407 RESID 98 (V): N 125.354 125.354 127.239 -1.885 RESID 98 (V): HA 4.208 4.208 4.372 -0.164 RESID 98 (V): CA 61.218 61.218 61.327 -0.109 RESID 98 (V): CB 34.395 34.395 33.934 0.461 RESID 98 (V): H 8.995 8.995 9.200 -0.205 RESID 99 (D): N 129.856 129.856 128.006 1.850 RESID 99 (D): HA 4.228 4.228 4.177 0.051 RESID 99 (D): CA 55.141 55.141 55.816 -0.675 RESID 99 (D): CB 39.108 39.108 40.734 -1.626 RESID 99 (D): H 9.451 9.451 9.434 0.017 RESID 100 (G): N 103.064 103.064 103.092 -0.028 RESID 100 (G): CA 45.400 45.400 44.909 0.491 RESID 100 (G): H 8.645 8.645 8.341 0.304 RESID 101 (Q): N 119.911 119.911 121.573 -1.662 RESID 101 (Q): HA 4.412 4.412 4.225 0.187 RESID 101 (Q): CA 53.539 53.539 54.510 -0.971 RESID 101 (Q): CB 31.147 31.147 29.729 1.418 RESID 101 (Q): H 7.647 7.647 7.828 -0.181 RESID 102 (K): N 122.685 122.685 127.429 -4.744 RESID 102 (K): HA 4.456 4.456 4.466 -0.010 RESID 102 (K): CA 56.222 56.222 55.347 0.875 RESID 102 (K): CB 34.054 34.054 32.223 1.831 RESID 102 (K): H 8.211 8.211 8.369 -0.158 RESID 103 (Y): N 125.300 125.300 125.797 -0.497 RESID 103 (Y): HA 4.625 4.625 4.481 0.144 RESID 103 (Y): CA 57.718 57.718 57.672 0.046 RESID 103 (Y): CB 40.248 40.248 40.038 0.210 RESID 103 (Y): H 8.806 8.806 9.187 -0.381 RESID 104 (L): N 121.590 121.590 122.777 -1.187 RESID 104 (L): HA 5.330 5.330 5.201 0.129 RESID 104 (L): CA 54.086 54.086 53.872 0.214 RESID 104 (L): CB 45.352 45.352 46.143 -0.791 RESID 104 (L): H 8.521 8.521 8.608 -0.087 RESID 105 (G): N 107.496 107.496 112.014 -4.518 RESID 105 (G): CA 44.243 44.243 44.771 -0.528 RESID 105 (G): H 9.071 9.071 9.186 -0.115 RESID 106 (Q): N 118.792 118.792 123.106 -4.314 RESID 106 (Q): HA 6.052 6.052 5.656 0.396 RESID 106 (Q): CA 53.454 53.454 53.951 -0.497 RESID 106 (Q): CB 33.812 33.812 32.839 0.973 RESID 106 (Q): H 8.423 8.423 8.548 -0.125 RESID 107 (G): N 103.848 103.848 109.575 -5.727 RESID 107 (G): CA 45.456 45.456 45.084 0.372 RESID 107 (G): H 8.378 8.378 8.899 -0.521 RESID 108 (R): N 118.986 118.986 118.525 0.461 RESID 108 (R): HA 4.772 4.772 5.022 -0.250 RESID 108 (R): CA 56.495 56.495 55.777 0.718 RESID 108 (R): CB 29.601 29.601 30.272 -0.671 RESID 108 (R): H 9.003 9.003 8.580 0.423 RESID 109 (S): N 110.100 110.100 110.988 -0.888 RESID 109 (S): HA 4.560 4.560 3.481 1.079 RESID 109 (S): CA 55.715 55.715 56.633 -0.918 RESID 109 (S): CB 66.321 66.321 65.935 0.386 RESID 109 (S): H 7.488 7.488 7.151 0.337 RESID 110 (K): N 123.195 123.195 122.633 0.562 RESID 110 (K): HA 3.260 3.260 3.817 -0.557 RESID 110 (K): CA 60.516 60.516 60.419 0.097 RESID 110 (K): CB 31.386 31.386 32.144 -0.758 RESID 110 (K): H 8.591 8.591 8.088 0.503 RESID 111 (K): N 117.995 117.995 120.025 -2.030 RESID 111 (K): HA 3.710 3.710 3.999 -0.289 RESID 111 (K): CA 59.755 59.755 59.347 0.408 RESID 111 (K): CB 32.413 32.413 31.944 0.469 RESID 111 (K): H 8.041 8.041 8.043 -0.002 RESID 112 (V): N 117.800 117.800 118.244 -0.444 RESID 112 (V): HA 3.577 3.577 3.601 -0.024 RESID 112 (V): CA 66.038 66.038 65.758 0.280 RESID 112 (V): CB 32.084 32.084 31.459 0.625 RESID 112 (V): H 7.336 7.336 7.901 -0.565 RESID 113 (A): N 121.915 121.915 121.687 0.228 RESID 113 (A): HA 3.643 3.643 3.930 -0.287 RESID 113 (A): CA 55.665 55.665 55.431 0.234 RESID 113 (A): CB 18.194 18.194 18.357 -0.163 RESID 113 (A): H 7.863 7.863 8.297 -0.434 RESID 114 (R): N 117.110 117.110 119.156 -2.046 RESID 114 (R): HA 3.678 3.678 4.081 -0.403 RESID 114 (R): CA 60.340 60.340 59.433 0.907 RESID 114 (R): CB 30.525 30.525 30.181 0.344 RESID 114 (R): H 7.996 7.996 8.022 -0.026 RESID 115 (I): N 119.448 119.448 120.657 -1.209 RESID 115 (I): HA 3.541 3.541 3.717 -0.176 RESID 115 (I): CA 64.389 64.389 65.261 -0.872 RESID 115 (I): CB 37.890 37.890 37.893 -0.003 RESID 115 (I): H 7.359 7.359 8.292 -0.933 RESID 116 (E): N 120.002 120.002 119.155 0.847 RESID 116 (E): HA 4.226 4.226 3.989 0.237 RESID 116 (E): CA 58.472 58.472 59.565 -1.093 RESID 116 (E): CB 29.371 29.371 28.860 0.511 RESID 116 (E): H 8.441 8.441 8.685 -0.244 RESID 117 (A): N 126.793 126.793 122.478 4.315 RESID 117 (A): HA 3.816 3.816 4.254 -0.438 RESID 117 (A): CA 55.569 55.569 55.176 0.393 RESID 117 (A): CB 17.593 17.593 18.447 -0.854 RESID 117 (A): H 8.488 8.488 8.280 0.208 RESID 118 (A): N 118.014 118.014 120.650 -2.636 RESID 118 (A): HA 3.929 3.929 4.045 -0.116 RESID 118 (A): CA 54.789 54.789 54.984 -0.195 RESID 118 (A): CB 17.480 17.480 18.586 -1.106 RESID 118 (A): H 8.215 8.215 8.251 -0.036 RESID 119 (A): N 119.217 119.217 120.846 -1.629 RESID 119 (A): HA 3.851 3.851 4.033 -0.182 RESID 119 (A): CA 55.400 55.400 55.242 0.158 RESID 119 (A): CB 18.510 18.510 18.190 0.320 RESID 119 (A): H 8.289 8.289 8.506 -0.217 RESID 120 (T): N 116.263 116.263 116.913 -0.650 RESID 120 (T): HA 3.734 3.734 3.889 -0.155 RESID 120 (T): CA 66.564 66.564 67.606 -1.042 RESID 120 (T): CB 68.361 68.361 68.412 -0.051 RESID 120 (T): H 8.190 8.190 8.051 0.139 RESID 121 (A): N 125.118 125.118 123.859 1.259 RESID 121 (A): HA 2.482 2.482 2.214 0.268 RESID 121 (A): CA 54.697 54.697 54.256 0.441 RESID 121 (A): CB 18.985 18.985 17.578 1.407 RESID 121 (A): H 7.865 7.865 7.344 0.521 RESID 122 (L): N 118.442 118.442 118.101 0.341 RESID 122 (L): HA 3.724 3.724 3.908 -0.184 RESID 122 (L): CA 57.918 57.918 57.587 0.332 RESID 122 (L): CB 42.013 42.013 41.581 0.431 RESID 122 (L): H 8.483 8.483 8.186 0.297 RESID 123 (R): N 116.297 116.297 115.512 0.785 RESID 123 (R): HA 4.044 4.044 4.083 -0.039 RESID 123 (R): CA 58.671 58.671 58.317 0.354 RESID 123 (R): CB 30.166 30.166 29.681 0.485 RESID 123 (R): H 7.509 7.509 8.256 -0.747 RESID 124 (S): N 113.838 113.838 113.833 0.005 RESID 124 (S): HA 4.275 4.275 4.394 -0.119 RESID 124 (S): CA 60.327 60.327 60.503 -0.176 RESID 124 (S): CB 63.919 63.919 63.405 0.514 RESID 124 (S): H 7.446 7.446 7.275 0.171 RESID 125 (F): N 120.535 120.535 118.995 1.540 RESID 125 (F): HA 4.525 4.525 4.470 0.055 RESID 125 (F): CA 58.152 58.152 59.600 -1.448 RESID 125 (F): CB 39.241 39.241 39.381 -0.140 RESID 125 (F): H 7.629 7.629 7.365 0.264 RESID 126 (I): N 120.901 120.901 115.762 5.139 RESID 126 (I): HA 3.994 3.994 4.780 -0.786 RESID 126 (I): CA 61.870 61.870 59.257 2.614 RESID 126 (I): CB 38.626 38.626 38.871 -0.245 RESID 126 (I): H 7.917 7.917 7.991 -0.074 RESID 127 (Q): HA 4.187 4.187 4.306 -0.119 RESID 127 (Q): CA 56.224 56.224 56.222 0.002 RESID 127 (Q): CB 29.054 29.054 29.995 -0.941 RESID 127 (Q): H 8.264 8.264 8.291 -0.027 RESID 128 (F): HA 4.685 4.685 4.247 0.438 RESID 128 (F): CA 57.534 57.534 58.456 -0.922 RESID 128 (F): CB 39.673 39.673 37.840 1.833 RESID 128 (F): H 8.071 8.071 8.123 -0.052 RESID 129 (K): HA 4.188 4.188 4.592 -0.404 RESID 129 (K): CA 56.604 56.604 55.283 1.321 RESID 129 (K): CB 32.936 32.936 32.702 0.235 RESID 129 (K): H 8.072 8.072 7.903 0.169 RESID 130 (D): N 121.605 121.605 122.605 -1.000 RESID 130 (D): HA 4.458 4.458 4.271 0.187 RESID 130 (D): CA 54.723 54.723 56.679 -1.956 RESID 130 (D): CB 40.968 40.968 40.194 0.774 RESID 130 (D): H 8.335 8.335 8.672 -0.337 RESID 131 (G): N 108.666 108.666 106.812 1.854 RESID 131 (G): CA 45.471 45.471 44.976 0.495 RESID 131 (G): H 8.197 8.197 8.627 -0.430 RESID 132 (A): N 123.461 123.461 123.188 0.273 RESID 132 (A): HA 4.279 4.279 4.714 -0.435 RESID 132 (A): CA 52.339 52.339 51.464 0.875 RESID 132 (A): CB 19.520 19.520 20.480 -0.960 RESID 132 (A): H 7.984 7.984 7.803 0.181 RESID 133 (V): N 118.946 118.946 123.589 -4.643 RESID 133 (V): HA 3.983 3.983 4.357 -0.374 RESID 133 (V): CA 62.233 62.233 61.581 0.652 RESID 133 (V): CB 32.664 32.664 31.807 0.857 RESID 133 (V): H 7.983 7.983 8.527 -0.544 RESID 134 (L): N 125.915 125.915 129.803 -3.888 RESID 134 (L): HA 4.307 4.307 4.573 -0.266 RESID 134 (L): CA 54.774 54.774 54.864 -0.090 RESID 134 (L): CB 42.328 42.328 40.784 1.544 RESID 134 (L): H 8.217 8.217 8.619 -0.402 RESID 135 (S): N 117.832 117.832 121.873 -4.041 RESID 135 (S): HA 4.667 4.667 4.797 -0.130 RESID 135 (S): CA 56.095 56.095 56.662 -0.567 RESID 135 (S): CB 63.549 63.549 65.156 -1.607 RESID 135 (S): H 8.173 8.173 8.077 0.096 RESID 136 (P): HA 4.355 4.355 4.602 -0.247 RESID 136 (P): CA 63.091 63.091 63.301 -0.210 RESID 136 (P): CB 31.996 31.996 30.652 1.344 RESID 137 (L): N 121.777 121.777 121.941 -0.164 RESID 137 (L): HA 4.271 4.271 4.601 -0.330 RESID 137 (L): CA 55.050 55.050 54.304 0.745 RESID 137 (L): CB 42.372 42.372 44.089 -1.717 RESID 137 (L): H 8.120 8.120 7.632 0.488 RESID 139 (P): HA 4.315 4.315 4.613 -0.298 RESID 139 (P): CA 63.811 63.811 62.781 1.030 RESID 139 (P): CB 32.027 32.027 32.932 -0.905 N HA C CA CB H RESID 60 (P): ----- -0.137 ----- 0.554 0.018 ----- RESID 61 (Q): ----- 0.307 ----- -2.359 2.241 ----- RESID 64 (N): -4.113 -0.146 ----- -0.082 -1.123 -0.025 RESID 65 (T): -1.291 -0.339 ----- 0.335 -1.155 -0.691 RESID 66 (V): 0.193 -0.471 ----- 0.312 0.496 -0.939 RESID 67 (A): 0.673 -0.062 ----- -0.317 -0.111 0.045 RESID 68 (M): -0.866 -0.209 ----- 1.224 1.629 0.547 RESID 69 (L): 0.583 0.035 ----- -0.266 -0.751 -0.495 RESID 70 (N): 1.724 -0.043 ----- -1.077 -0.226 0.256 RESID 71 (E): -1.750 -0.192 ----- 0.478 -0.127 -0.493 RESID 72 (L): 0.114 -0.140 ----- 0.291 0.195 -0.083 RESID 73 (R): 3.969 0.117 ----- -0.490 -0.929 0.034 RESID 74 (H): 2.492 -0.163 ----- 1.133 -1.844 0.400 RESID 75 (G): 2.457 ----- ----- 1.329 ----- -0.436 RESID 76 (L): 2.386 -0.479 ----- 1.477 0.259 0.514 RESID 77 (I): -2.861 -0.078 ----- -0.901 1.061 0.472 RESID 78 (Y): -1.272 0.128 ----- -0.436 -0.561 -0.208 RESID 79 (K): 2.600 ----- ----- ----- -0.667 0.311 RESID 80 (L): -2.413 -0.259 ----- 0.293 -0.268 -0.192 RESID 81 (E): 4.238 -0.124 ----- 0.626 ----- 0.042 RESID 82 (S): -6.409 -0.131 ----- 0.042 -0.981 -0.074 RESID 83 (Q): ----- 0.155 ----- 0.567 -0.402 ----- RESID 84 (T): -1.202 0.063 ----- -1.274 0.405 0.006 RESID 85 (G): -2.766 ----- ----- -0.698 ----- 0.342 RESID 86 (P): ----- -0.178 ----- 0.382 -0.561 ----- RESID 87 (V): ----- -0.304 ----- 1.034 -0.024 ----- RESID 88 (H): 4.159 -0.089 ----- -1.044 0.156 0.226 RESID 89 (A): 1.391 -0.167 ----- 0.864 -1.064 -0.272 RESID 90 (P): ----- -0.155 ----- 0.233 0.358 ----- RESID 91 (L): -3.833 -0.763 ----- -0.384 -0.759 0.769 RESID 92 (F): 1.483 -0.077 ----- 1.377 -1.679 -0.638 RESID 93 (T): -3.629 0.209 ----- 0.348 0.335 -0.622 RESID 94 (I): 1.387 0.273 ----- -1.385 1.367 0.053 RESID 95 (S): -3.126 0.377 ----- -2.012 2.306 0.217 RESID 96 (V): -5.870 -0.565 ----- 0.325 0.034 -0.301 RESID 97 (E): -1.454 0.160 ----- -0.691 0.210 -0.407 RESID 98 (V): -1.885 -0.164 ----- -0.109 0.461 -0.205 RESID 99 (D): 1.850 0.051 ----- -0.675 -1.626 0.017 RESID 100 (G): -0.028 ----- ----- 0.491 ----- 0.304 RESID 101 (Q): -1.662 0.187 ----- -0.971 1.418 -0.181 RESID 102 (K): -4.744 -0.010 ----- 0.875 1.831 -0.158 RESID 103 (Y): -0.497 0.144 ----- 0.046 0.210 -0.381 RESID 104 (L): -1.187 0.129 ----- 0.214 -0.791 -0.087 RESID 105 (G): -4.518 ----- ----- -0.528 ----- -0.115 RESID 106 (Q): -4.314 0.396 ----- -0.497 0.973 -0.125 RESID 107 (G): -5.727 ----- ----- 0.372 ----- -0.521 RESID 108 (R): 0.461 -0.250 ----- 0.718 -0.671 0.423 RESID 109 (S): -0.888 1.079 ----- -0.918 0.386 0.337 RESID 110 (K): 0.562 -0.557 ----- 0.097 -0.758 0.503 RESID 111 (K): -2.030 -0.289 ----- 0.408 0.469 -0.002 RESID 112 (V): -0.444 -0.024 ----- 0.280 0.625 -0.565 RESID 113 (A): 0.228 -0.287 ----- 0.234 -0.163 -0.434 RESID 114 (R): -2.046 -0.403 ----- 0.907 0.344 -0.026 RESID 115 (I): -1.209 -0.176 ----- -0.872 -0.003 -0.933 RESID 116 (E): 0.847 0.237 ----- -1.093 0.511 -0.244 RESID 117 (A): 4.315 -0.438 ----- 0.393 -0.854 0.208 RESID 118 (A): -2.636 -0.116 ----- -0.195 -1.106 -0.036 RESID 119 (A): -1.629 -0.182 ----- 0.158 0.320 -0.217 RESID 120 (T): -0.650 -0.155 ----- -1.042 -0.051 0.139 RESID 121 (A): 1.259 0.268 ----- 0.441 1.407 0.521 RESID 122 (L): 0.341 -0.184 ----- 0.332 0.431 0.297 RESID 123 (R): 0.785 -0.039 ----- 0.354 0.485 -0.747 RESID 124 (S): 0.005 -0.119 ----- -0.176 0.514 0.171 RESID 125 (F): 1.540 0.055 ----- -1.448 -0.140 0.264 RESID 126 (I): 5.139 -0.786 ----- 2.614 -0.245 -0.074 RESID 127 (Q): ----- -0.119 ----- 0.002 -0.941 -0.027 RESID 128 (F): ----- 0.438 ----- -0.922 1.833 -0.052 RESID 129 (K): ----- -0.404 ----- 1.321 0.235 0.169 RESID 130 (D): -1.000 0.187 ----- -1.956 0.774 -0.337 RESID 131 (G): 1.854 ----- ----- 0.495 ----- -0.430 RESID 132 (A): 0.273 -0.435 ----- 0.875 -0.960 0.181 RESID 133 (V): -4.643 -0.374 ----- 0.652 0.857 -0.544 RESID 134 (L): -3.888 -0.266 ----- -0.090 1.544 -0.402 RESID 135 (S): -4.041 -0.130 ----- -0.567 -1.607 0.096 RESID 136 (P): ----- -0.247 ----- -0.210 1.344 ----- RESID 137 (L): -0.164 -0.330 ----- 0.745 -1.717 0.488 RESID 139 (P): ----- -0.298 ----- 1.030 -0.905 ----- DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 66 Average Difference: 0.657 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 83 Average Difference: 0.090 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 77 Average Difference: -0.026 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 71 Average Difference: -0.030 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 69 Average Difference: 0.063 +/- 0.378 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.470 -0.097 RESID 59 (I): CA 58.391 58.391 57.713 0.678 RESID 59 (I): CB 38.566 38.566 37.257 1.309 RESID 60 (P): HA 4.361 4.361 4.637 -0.276 RESID 60 (P): CA 63.120 63.120 62.095 1.025 RESID 60 (P): CB 32.137 32.137 32.288 -0.151 RESID 61 (Q): HA 4.468 4.468 4.444 0.024 RESID 61 (Q): CA 53.462 53.462 55.013 -1.551 RESID 61 (Q): CB 29.070 29.070 27.594 1.476 RESID 64 (N): N 112.666 112.666 117.863 -5.197 RESID 64 (N): HA 4.695 4.695 4.899 -0.204 RESID 64 (N): CA 51.708 51.708 51.579 0.129 RESID 64 (N): CB 38.534 38.534 40.261 -1.726 RESID 64 (N): H 7.530 7.530 7.705 -0.175 RESID 65 (T): N 112.254 112.254 114.004 -1.750 RESID 65 (T): HA 3.693 3.693 4.013 -0.320 RESID 65 (T): CA 65.032 65.032 64.870 0.162 RESID 65 (T): CB 67.649 67.649 68.575 -0.926 RESID 65 (T): H 7.961 7.961 8.722 -0.761 RESID 66 (V): N 122.266 122.266 122.527 -0.261 RESID 66 (V): HA 3.391 3.391 3.933 -0.542 RESID 66 (V): CA 65.741 65.741 66.342 -0.601 RESID 66 (V): CB 31.830 31.830 31.170 0.660 RESID 66 (V): H 7.051 7.051 7.924 -0.873 RESID 67 (A): N 122.426 122.426 121.548 0.878 RESID 67 (A): HA 4.050 4.050 4.103 -0.053 RESID 67 (A): CA 54.676 54.676 55.018 -0.342 RESID 67 (A): CB 18.280 18.280 18.314 -0.034 RESID 67 (A): H 7.571 7.571 7.632 -0.061 RESID 68 (M): N 117.336 117.336 117.930 -0.594 RESID 68 (M): HA 3.951 3.951 4.132 -0.181 RESID 68 (M): CA 58.956 58.956 57.786 1.170 RESID 68 (M): CB 33.342 33.342 31.643 1.699 RESID 68 (M): H 8.052 8.052 7.501 0.551 RESID 69 (L): N 120.553 120.553 120.268 0.285 RESID 69 (L): HA 3.979 3.979 3.814 0.165 RESID 69 (L): CA 57.932 57.932 58.108 -0.176 RESID 69 (L): CB 40.890 40.890 41.604 -0.714 RESID 69 (L): H 8.300 8.300 8.671 -0.371 RESID 70 (N): N 116.388 116.388 115.452 0.936 RESID 70 (N): HA 4.609 4.609 4.495 0.114 RESID 70 (N): CA 54.817 54.817 55.750 -0.933 RESID 70 (N): CB 38.505 38.505 38.687 -0.182 RESID 70 (N): H 7.953 7.953 7.666 0.287 RESID 71 (E): N 115.648 115.648 116.681 -1.033 RESID 71 (E): HA 4.039 4.039 4.206 -0.167 RESID 71 (E): CA 57.909 57.909 57.145 0.764 RESID 71 (E): CB 29.791 29.791 30.013 -0.222 RESID 71 (E): H 7.299 7.299 7.508 -0.209 RESID 72 (L): N 118.197 118.197 118.499 -0.302 RESID 72 (L): HA 4.158 4.158 4.117 0.041 RESID 72 (L): CA 56.127 56.127 55.942 0.185 RESID 72 (L): CB 43.514 43.514 42.827 0.687 RESID 72 (L): H 7.264 7.264 7.352 -0.088 RESID 73 (R): N 120.223 120.223 117.565 2.658 RESID 73 (R): HA 4.490 4.490 4.266 0.224 RESID 73 (R): CA 53.213 53.213 53.911 -0.698 RESID 73 (R): CB 32.939 32.939 31.967 0.972 RESID 73 (R): H 8.130 8.130 7.606 0.524 RESID 74 (H): N 120.786 120.786 123.985 -3.199 RESID 74 (H): HA 4.698 4.698 4.662 0.036 RESID 74 (H): CA 55.596 55.596 55.697 -0.101 RESID 74 (H): CB 30.711 30.711 30.410 0.301 RESID 74 (H): H 8.384 8.384 8.133 0.251 RESID 75 (G): N 110.040 110.040 108.363 1.677 RESID 75 (G): CA 46.436 46.436 44.881 1.555 RESID 75 (G): H 8.443 8.443 8.944 -0.501 RESID 76 (L): N 119.337 119.337 117.119 2.218 RESID 76 (L): HA 4.167 4.167 5.043 -0.876 RESID 76 (L): CA 55.160 55.160 52.676 2.484 RESID 76 (L): CB 41.859 41.859 41.859 -0.000 RESID 76 (L): H 8.004 8.004 7.678 0.326 RESID 77 (I): N 121.552 121.552 124.890 -3.338 RESID 77 (I): HA 4.211 4.211 4.360 -0.149 RESID 77 (I): CA 59.758 59.758 60.472 -0.714 RESID 77 (I): CB 39.896 39.896 38.388 1.508 RESID 77 (I): H 8.219 8.219 7.881 0.338 RESID 78 (Y): N 127.812 127.812 129.440 -1.628 RESID 78 (Y): HA 5.079 5.079 4.733 0.346 RESID 78 (Y): CA 56.890 56.890 58.157 -1.267 RESID 78 (Y): CB 38.574 38.574 39.230 -0.656 RESID 78 (Y): H 8.660 8.660 8.654 0.006 RESID 79 (K): N 125.857 125.857 123.688 2.169 RESID 79 (K): CB 35.505 35.505 35.676 -0.171 RESID 79 (K): H 9.271 9.271 8.898 0.373 RESID 80 (L): N 125.551 125.551 129.126 -3.575 RESID 80 (L): HA 4.441 4.441 4.694 -0.253 RESID 80 (L): CA 55.114 55.114 55.038 0.075 RESID 80 (L): CB 41.248 41.248 41.495 -0.247 RESID 80 (L): H 8.721 8.721 8.955 -0.234 RESID 81 (E): N 130.089 130.089 125.925 4.164 RESID 81 (E): HA 4.251 4.251 4.349 -0.098 RESID 81 (E): CA 57.379 57.379 57.055 0.324 RESID 81 (E): H 9.050 9.050 8.816 0.234 RESID 82 (S): N 107.868 107.868 116.561 -8.693 RESID 82 (S): HA 4.488 4.488 4.639 -0.151 RESID 82 (S): CA 57.958 57.958 58.006 -0.048 RESID 82 (S): CB 64.920 64.920 66.317 -1.397 RESID 82 (S): H 7.612 7.612 7.749 -0.137 RESID 83 (Q): HA 4.868 4.868 5.021 -0.153 RESID 83 (Q): CA 55.060 55.060 54.481 0.579 RESID 83 (Q): CB 30.969 30.969 32.275 -1.306 RESID 84 (T): N 116.989 116.989 116.831 0.158 RESID 84 (T): HA 4.667 4.667 4.643 0.024 RESID 84 (T): CA 59.866 59.866 61.059 -1.193 RESID 84 (T): CB 71.445 71.445 71.599 -0.154 RESID 84 (T): H 8.478 8.478 8.797 -0.319 RESID 85 (G): N 107.727 107.727 109.444 -1.717 RESID 85 (G): CA 43.945 43.945 44.341 -0.396 RESID 85 (G): H 8.222 8.222 7.931 0.291 RESID 86 (P): HA 4.396 4.396 4.637 -0.241 RESID 86 (P): CA 62.094 62.094 62.051 0.043 RESID 86 (P): CB 32.248 32.248 32.404 -0.156 RESID 87 (V): HA 3.575 3.575 4.029 -0.454 RESID 87 (V): CA 65.301 65.301 64.338 0.963 RESID 87 (V): CB 31.626 31.626 31.261 0.365 RESID 88 (H): N 121.893 121.893 118.503 3.390 RESID 88 (H): HA 4.546 4.546 4.687 -0.141 RESID 88 (H): CA 56.088 56.088 57.389 -1.301 RESID 88 (H): CB 30.488 30.488 30.396 0.092 RESID 88 (H): H 8.350 8.350 8.331 0.019 RESID 89 (A): N 124.247 124.247 122.655 1.592 RESID 89 (A): HA 4.513 4.513 4.617 -0.104 RESID 89 (A): CA 50.759 50.759 50.192 0.567 RESID 89 (A): CB 18.473 18.473 19.815 -1.342 RESID 89 (A): H 7.248 7.248 7.463 -0.215 RESID 90 (P): HA 4.316 4.316 4.560 -0.244 RESID 90 (P): CA 62.981 62.981 61.979 1.002 RESID 90 (P): CB 32.934 32.934 32.846 0.087 RESID 91 (L): N 119.038 119.038 124.043 -5.005 RESID 91 (L): HA 4.394 4.394 5.077 -0.683 RESID 91 (L): CA 53.586 53.586 54.001 -0.415 RESID 91 (L): CB 44.063 44.063 44.478 -0.415 RESID 91 (L): H 8.351 8.351 8.574 -0.223 RESID 92 (F): N 126.372 126.372 125.652 0.720 RESID 92 (F): HA 4.876 4.876 5.156 -0.280 RESID 92 (F): CA 57.788 57.788 56.312 1.476 RESID 92 (F): CB 40.971 40.971 42.619 -1.648 RESID 92 (F): H 9.079 9.079 9.720 -0.641 RESID 93 (T): N 117.069 117.069 120.849 -3.780 RESID 93 (T): HA 5.264 5.264 5.077 0.187 RESID 93 (T): CA 62.174 62.174 62.126 0.048 RESID 93 (T): CB 69.926 69.926 69.389 0.536 RESID 93 (T): H 8.607 8.607 9.319 -0.712 RESID 94 (I): N 130.160 130.160 128.716 1.444 RESID 94 (I): HA 5.190 5.190 4.943 0.247 RESID 94 (I): CA 57.756 57.756 59.319 -1.563 RESID 94 (I): CB 40.495 40.495 39.338 1.157 RESID 94 (I): H 9.322 9.322 9.377 -0.055 RESID 95 (S): N 119.865 119.865 122.891 -3.026 RESID 95 (S): HA 5.880 5.880 5.419 0.461 RESID 95 (S): CA 54.841 54.841 56.864 -2.023 RESID 95 (S): CB 67.727 67.727 64.808 2.919 RESID 95 (S): H 9.673 9.673 9.295 0.378 RESID 96 (V): N 118.215 118.215 124.902 -6.687 RESID 96 (V): HA 4.568 4.568 4.915 -0.347 RESID 96 (V): CA 59.809 59.809 59.263 0.546 RESID 96 (V): CB 35.493 35.493 34.331 1.162 RESID 96 (V): H 8.877 8.877 9.373 -0.496 RESID 97 (E): N 128.740 128.740 130.217 -1.477 RESID 97 (E): HA 5.192 5.192 5.033 0.159 RESID 97 (E): CA 54.513 54.513 54.921 -0.408 RESID 97 (E): CB 31.012 31.012 31.331 -0.319 RESID 97 (E): H 7.845 7.845 8.366 -0.521 RESID 98 (V): N 125.354 125.354 127.559 -2.205 RESID 98 (V): HA 4.208 4.208 4.846 -0.638 RESID 98 (V): CA 61.218 61.218 60.798 0.420 RESID 98 (V): CB 34.395 34.395 33.300 1.095 RESID 98 (V): H 8.995 8.995 9.227 -0.232 RESID 99 (D): N 129.856 129.856 127.195 2.661 RESID 99 (D): HA 4.228 4.228 4.323 -0.095 RESID 99 (D): CA 55.141 55.141 55.664 -0.524 RESID 99 (D): CB 39.108 39.108 40.788 -1.681 RESID 99 (D): H 9.451 9.451 8.881 0.570 RESID 100 (G): N 103.064 103.064 103.539 -0.475 RESID 100 (G): CA 45.400 45.400 44.845 0.555 RESID 100 (G): H 8.645 8.645 8.618 0.027 RESID 101 (Q): N 119.911 119.911 121.558 -1.647 RESID 101 (Q): HA 4.412 4.412 4.340 0.072 RESID 101 (Q): CA 53.539 53.539 54.245 -0.706 RESID 101 (Q): CB 31.147 31.147 29.689 1.458 RESID 101 (Q): H 7.647 7.647 8.128 -0.481 RESID 102 (K): N 122.685 122.685 126.478 -3.793 RESID 102 (K): HA 4.456 4.456 4.593 -0.137 RESID 102 (K): CA 56.222 56.222 55.108 1.114 RESID 102 (K): CB 34.054 34.054 32.839 1.215 RESID 102 (K): H 8.211 8.211 8.417 -0.206 RESID 103 (Y): N 125.300 125.300 125.796 -0.496 RESID 103 (Y): HA 4.625 4.625 4.603 0.022 RESID 103 (Y): CA 57.718 57.718 57.120 0.598 RESID 103 (Y): CB 40.248 40.248 40.385 -0.136 RESID 103 (Y): H 8.806 8.806 9.354 -0.548 RESID 104 (L): N 121.590 121.590 123.592 -2.002 RESID 104 (L): HA 5.330 5.330 5.226 0.104 RESID 104 (L): CA 54.086 54.086 53.687 0.399 RESID 104 (L): CB 45.352 45.352 45.147 0.205 RESID 104 (L): H 8.521 8.521 8.759 -0.238 RESID 105 (G): N 107.496 107.496 114.232 -6.736 RESID 105 (G): CA 44.243 44.243 45.125 -0.882 RESID 105 (G): H 9.071 9.071 9.223 -0.152 RESID 106 (Q): N 118.792 118.792 123.613 -4.821 RESID 106 (Q): HA 6.052 6.052 5.588 0.464 RESID 106 (Q): CA 53.454 53.454 54.264 -0.810 RESID 106 (Q): CB 33.812 33.812 32.313 1.499 RESID 106 (Q): H 8.423 8.423 8.582 -0.159 RESID 107 (G): N 103.848 103.848 109.956 -6.108 RESID 107 (G): CA 45.456 45.456 44.733 0.723 RESID 107 (G): H 8.378 8.378 9.021 -0.643 RESID 108 (R): N 118.986 118.986 118.274 0.712 RESID 108 (R): HA 4.772 4.772 5.010 -0.238 RESID 108 (R): CA 56.495 56.495 55.423 1.072 RESID 108 (R): CB 29.601 29.601 30.288 -0.687 RESID 108 (R): H 9.003 9.003 8.600 0.403 RESID 109 (S): N 110.100 110.100 111.667 -1.567 RESID 109 (S): HA 4.560 4.560 3.841 0.720 RESID 109 (S): CA 55.715 55.715 56.824 -1.109 RESID 109 (S): CB 66.321 66.321 66.231 0.090 RESID 109 (S): H 7.488 7.488 7.296 0.192 RESID 110 (K): N 123.195 123.195 123.115 0.080 RESID 110 (K): HA 3.260 3.260 3.766 -0.506 RESID 110 (K): CA 60.516 60.516 60.406 0.110 RESID 110 (K): CB 31.386 31.386 32.067 -0.681 RESID 110 (K): H 8.591 8.591 7.995 0.596 RESID 111 (K): N 117.995 117.995 119.902 -1.907 RESID 111 (K): HA 3.710 3.710 3.877 -0.167 RESID 111 (K): CA 59.755 59.755 59.878 -0.123 RESID 111 (K): CB 32.413 32.413 31.805 0.607 RESID 111 (K): H 8.041 8.041 8.176 -0.135 RESID 112 (V): N 117.800 117.800 118.545 -0.745 RESID 112 (V): HA 3.577 3.577 3.652 -0.075 RESID 112 (V): CA 66.038 66.038 65.352 0.686 RESID 112 (V): CB 32.084 32.084 31.471 0.613 RESID 112 (V): H 7.336 7.336 7.790 -0.454 RESID 113 (A): N 121.915 121.915 121.977 -0.062 RESID 113 (A): HA 3.643 3.643 3.991 -0.348 RESID 113 (A): CA 55.665 55.665 55.480 0.185 RESID 113 (A): CB 18.194 18.194 18.367 -0.173 RESID 113 (A): H 7.863 7.863 8.472 -0.609 RESID 114 (R): N 117.110 117.110 118.930 -1.820 RESID 114 (R): HA 3.678 3.678 4.091 -0.413 RESID 114 (R): CA 60.340 60.340 59.402 0.938 RESID 114 (R): CB 30.525 30.525 30.168 0.357 RESID 114 (R): H 7.996 7.996 8.003 -0.007 RESID 115 (I): N 119.448 119.448 120.891 -1.443 RESID 115 (I): HA 3.541 3.541 3.739 -0.198 RESID 115 (I): CA 64.389 64.389 65.375 -0.986 RESID 115 (I): CB 37.890 37.890 37.916 -0.026 RESID 115 (I): H 7.359 7.359 8.032 -0.673 RESID 116 (E): N 120.002 120.002 118.961 1.041 RESID 116 (E): HA 4.226 4.226 3.979 0.247 RESID 116 (E): CA 58.472 58.472 59.721 -1.249 RESID 116 (E): CB 29.371 29.371 28.994 0.377 RESID 116 (E): H 8.441 8.441 8.660 -0.219 RESID 117 (A): N 126.793 126.793 122.126 4.667 RESID 117 (A): HA 3.816 3.816 4.301 -0.485 RESID 117 (A): CA 55.569 55.569 55.058 0.511 RESID 117 (A): CB 17.593 17.593 18.493 -0.900 RESID 117 (A): H 8.488 8.488 8.309 0.179 RESID 118 (A): N 118.014 118.014 120.638 -2.624 RESID 118 (A): HA 3.929 3.929 4.145 -0.216 RESID 118 (A): CA 54.789 54.789 54.795 -0.006 RESID 118 (A): CB 17.480 17.480 18.485 -1.005 RESID 118 (A): H 8.215 8.215 8.144 0.071 RESID 119 (A): N 119.217 119.217 121.140 -1.923 RESID 119 (A): HA 3.851 3.851 4.033 -0.182 RESID 119 (A): CA 55.400 55.400 55.416 -0.016 RESID 119 (A): CB 18.510 18.510 18.238 0.272 RESID 119 (A): H 8.289 8.289 8.533 -0.244 RESID 120 (T): N 116.263 116.263 115.154 1.109 RESID 120 (T): HA 3.734 3.734 3.898 -0.164 RESID 120 (T): CA 66.564 66.564 66.928 -0.364 RESID 120 (T): CB 68.361 68.361 68.529 -0.168 RESID 120 (T): H 8.190 8.190 7.759 0.431 RESID 121 (A): N 125.118 125.118 123.778 1.340 RESID 121 (A): HA 2.482 2.482 2.207 0.275 RESID 121 (A): CA 54.697 54.697 54.417 0.280 RESID 121 (A): CB 18.985 18.985 17.892 1.093 RESID 121 (A): H 7.865 7.865 7.341 0.524 RESID 122 (L): N 118.442 118.442 118.264 0.178 RESID 122 (L): HA 3.724 3.724 4.061 -0.337 RESID 122 (L): CA 57.918 57.918 57.785 0.133 RESID 122 (L): CB 42.013 42.013 41.566 0.447 RESID 122 (L): H 8.483 8.483 8.256 0.227 RESID 123 (R): N 116.297 116.297 116.246 0.051 RESID 123 (R): HA 4.044 4.044 4.345 -0.301 RESID 123 (R): CA 58.671 58.671 58.184 0.487 RESID 123 (R): CB 30.166 30.166 29.786 0.380 RESID 123 (R): H 7.509 7.509 8.015 -0.506 RESID 124 (S): N 113.838 113.838 113.867 -0.029 RESID 124 (S): HA 4.275 4.275 4.406 -0.131 RESID 124 (S): CA 60.327 60.327 59.323 1.004 RESID 124 (S): CB 63.919 63.919 63.726 0.193 RESID 124 (S): H 7.446 7.446 7.612 -0.166 RESID 125 (F): N 120.535 120.535 120.126 0.409 RESID 125 (F): HA 4.525 4.525 4.350 0.175 RESID 125 (F): CA 58.152 58.152 60.678 -2.526 RESID 125 (F): CB 39.241 39.241 39.741 -0.500 RESID 125 (F): H 7.629 7.629 7.460 0.169 RESID 126 (I): N 120.901 120.901 116.173 4.728 RESID 126 (I): HA 3.994 3.994 4.443 -0.449 RESID 126 (I): CA 61.870 61.870 59.574 2.296 RESID 126 (I): CB 38.626 38.626 39.173 -0.547 RESID 126 (I): H 7.917 7.917 8.002 -0.085 RESID 127 (Q): HA 4.187 4.187 4.551 -0.364 RESID 127 (Q): CA 56.224 56.224 55.923 0.301 RESID 127 (Q): CB 29.054 29.054 29.935 -0.881 RESID 127 (Q): H 8.264 8.264 8.689 -0.425 RESID 128 (F): HA 4.685 4.685 4.241 0.444 RESID 128 (F): CA 57.534 57.534 57.943 -0.409 RESID 128 (F): CB 39.673 39.673 37.740 1.933 RESID 128 (F): H 8.071 8.071 8.107 -0.036 RESID 129 (K): HA 4.188 4.188 4.403 -0.215 RESID 129 (K): CA 56.604 56.604 55.881 0.723 RESID 129 (K): CB 32.936 32.936 33.493 -0.557 RESID 129 (K): H 8.072 8.072 7.667 0.405 RESID 130 (D): N 121.605 121.605 119.986 1.619 RESID 130 (D): HA 4.458 4.458 4.433 0.025 RESID 130 (D): CA 54.723 54.723 56.037 -1.314 RESID 130 (D): CB 40.968 40.968 40.996 -0.028 RESID 130 (D): H 8.335 8.335 8.748 -0.413 RESID 131 (G): N 108.666 108.666 107.394 1.272 RESID 131 (G): CA 45.471 45.471 45.102 0.369 RESID 131 (G): H 8.197 8.197 8.263 -0.066 RESID 132 (A): N 123.461 123.461 125.044 -1.583 RESID 132 (A): HA 4.279 4.279 4.507 -0.228 RESID 132 (A): CA 52.339 52.339 52.066 0.273 RESID 132 (A): CB 19.520 19.520 19.519 0.001 RESID 132 (A): H 7.984 7.984 7.614 0.370 RESID 133 (V): N 118.946 118.946 121.006 -2.060 RESID 133 (V): HA 3.983 3.983 4.396 -0.413 RESID 133 (V): CA 62.233 62.233 60.819 1.414 RESID 133 (V): CB 32.664 32.664 32.669 -0.005 RESID 133 (V): H 7.983 7.983 8.227 -0.244 RESID 134 (L): N 125.915 125.915 131.270 -5.355 RESID 134 (L): HA 4.307 4.307 4.588 -0.281 RESID 134 (L): CA 54.774 54.774 54.858 -0.084 RESID 134 (L): CB 42.328 42.328 40.851 1.477 RESID 134 (L): H 8.217 8.217 8.455 -0.238 RESID 135 (S): N 117.832 117.832 121.012 -3.180 RESID 135 (S): HA 4.667 4.667 4.708 -0.041 RESID 135 (S): CA 56.095 56.095 56.543 -0.448 RESID 135 (S): CB 63.549 63.549 64.047 -0.498 RESID 135 (S): H 8.173 8.173 8.024 0.149 RESID 136 (P): HA 4.355 4.355 4.658 -0.303 RESID 136 (P): CA 63.091 63.091 63.271 -0.180 RESID 136 (P): CB 31.996 31.996 30.443 1.553 RESID 137 (L): N 121.777 121.777 122.899 -1.122 RESID 137 (L): HA 4.271 4.271 4.927 -0.656 RESID 137 (L): CA 55.050 55.050 53.252 1.798 RESID 137 (L): CB 42.372 42.372 43.746 -1.374 RESID 137 (L): H 8.120 8.120 7.813 0.307 RESID 139 (P): HA 4.315 4.315 4.536 -0.221 RESID 139 (P): CA 63.811 63.811 62.889 0.922 RESID 139 (P): CB 32.027 32.027 32.989 -0.962 N HA C CA CB H RESID 60 (P): ----- -0.276 ----- 1.025 -0.151 ----- RESID 61 (Q): ----- 0.024 ----- -1.551 1.476 ----- RESID 64 (N): -5.197 -0.204 ----- 0.129 -1.726 -0.175 RESID 65 (T): -1.750 -0.320 ----- 0.162 -0.926 -0.761 RESID 66 (V): -0.261 -0.542 ----- -0.601 0.660 -0.873 RESID 67 (A): 0.878 -0.053 ----- -0.342 -0.034 -0.061 RESID 68 (M): -0.594 -0.181 ----- 1.170 1.699 0.551 RESID 69 (L): 0.285 0.165 ----- -0.176 -0.714 -0.371 RESID 70 (N): 0.936 0.114 ----- -0.933 -0.182 0.287 RESID 71 (E): -1.033 -0.167 ----- 0.764 -0.222 -0.209 RESID 72 (L): -0.302 0.041 ----- 0.185 0.687 -0.088 RESID 73 (R): 2.658 0.224 ----- -0.698 0.972 0.524 RESID 74 (H): -3.199 0.036 ----- -0.101 0.301 0.251 RESID 75 (G): 1.677 ----- ----- 1.555 ----- -0.501 RESID 76 (L): 2.218 -0.876 ----- 2.484 -0.000 0.326 RESID 77 (I): -3.338 -0.149 ----- -0.714 1.508 0.338 RESID 78 (Y): -1.628 0.346 ----- -1.267 -0.656 0.006 RESID 79 (K): 2.169 ----- ----- ----- -0.171 0.373 RESID 80 (L): -3.575 -0.253 ----- 0.075 -0.247 -0.234 RESID 81 (E): 4.164 -0.098 ----- 0.324 ----- 0.234 RESID 82 (S): -8.693 -0.151 ----- -0.048 -1.397 -0.137 RESID 83 (Q): ----- -0.153 ----- 0.579 -1.306 ----- RESID 84 (T): 0.158 0.024 ----- -1.193 -0.154 -0.319 RESID 85 (G): -1.717 ----- ----- -0.396 ----- 0.291 RESID 86 (P): ----- -0.241 ----- 0.043 -0.156 ----- RESID 87 (V): ----- -0.454 ----- 0.963 0.365 ----- RESID 88 (H): 3.390 -0.141 ----- -1.301 0.092 0.019 RESID 89 (A): 1.592 -0.104 ----- 0.567 -1.342 -0.215 RESID 90 (P): ----- -0.244 ----- 1.002 0.087 ----- RESID 91 (L): -5.005 -0.683 ----- -0.415 -0.415 -0.223 RESID 92 (F): 0.720 -0.280 ----- 1.476 -1.648 -0.641 RESID 93 (T): -3.780 0.187 ----- 0.048 0.536 -0.712 RESID 94 (I): 1.444 0.247 ----- -1.563 1.157 -0.055 RESID 95 (S): -3.026 0.461 ----- -2.023 2.919 0.378 RESID 96 (V): -6.687 -0.347 ----- 0.546 1.162 -0.496 RESID 97 (E): -1.477 0.159 ----- -0.408 -0.319 -0.521 RESID 98 (V): -2.205 -0.638 ----- 0.420 1.095 -0.232 RESID 99 (D): 2.661 -0.095 ----- -0.524 -1.681 0.570 RESID 100 (G): -0.475 ----- ----- 0.555 ----- 0.027 RESID 101 (Q): -1.647 0.072 ----- -0.706 1.458 -0.481 RESID 102 (K): -3.793 -0.137 ----- 1.114 1.215 -0.206 RESID 103 (Y): -0.496 0.022 ----- 0.598 -0.136 -0.548 RESID 104 (L): -2.002 0.104 ----- 0.399 0.205 -0.238 RESID 105 (G): -6.736 ----- ----- -0.882 ----- -0.152 RESID 106 (Q): -4.821 0.464 ----- -0.810 1.499 -0.159 RESID 107 (G): -6.108 ----- ----- 0.723 ----- -0.643 RESID 108 (R): 0.712 -0.238 ----- 1.072 -0.687 0.403 RESID 109 (S): -1.567 0.720 ----- -1.109 0.090 0.192 RESID 110 (K): 0.080 -0.506 ----- 0.110 -0.681 0.596 RESID 111 (K): -1.907 -0.167 ----- -0.123 0.607 -0.135 RESID 112 (V): -0.745 -0.075 ----- 0.686 0.613 -0.454 RESID 113 (A): -0.062 -0.348 ----- 0.185 -0.173 -0.609 RESID 114 (R): -1.820 -0.413 ----- 0.938 0.357 -0.007 RESID 115 (I): -1.443 -0.198 ----- -0.986 -0.026 -0.673 RESID 116 (E): 1.041 0.247 ----- -1.249 0.377 -0.219 RESID 117 (A): 4.667 -0.485 ----- 0.511 -0.900 0.179 RESID 118 (A): -2.624 -0.216 ----- -0.006 -1.005 0.071 RESID 119 (A): -1.923 -0.182 ----- -0.016 0.272 -0.244 RESID 120 (T): 1.109 -0.164 ----- -0.364 -0.168 0.431 RESID 121 (A): 1.340 0.275 ----- 0.280 1.093 0.524 RESID 122 (L): 0.178 -0.337 ----- 0.133 0.447 0.227 RESID 123 (R): 0.051 -0.301 ----- 0.487 0.380 -0.506 RESID 124 (S): -0.029 -0.131 ----- 1.004 0.193 -0.166 RESID 125 (F): 0.409 0.175 ----- -2.526 -0.500 0.169 RESID 126 (I): 4.728 -0.449 ----- 2.296 -0.547 -0.085 RESID 127 (Q): ----- -0.364 ----- 0.301 -0.881 -0.425 RESID 128 (F): ----- 0.444 ----- -0.409 1.933 -0.036 RESID 129 (K): ----- -0.215 ----- 0.723 -0.557 0.405 RESID 130 (D): 1.619 0.025 ----- -1.314 -0.028 -0.413 RESID 131 (G): 1.272 ----- ----- 0.369 ----- -0.066 RESID 132 (A): -1.583 -0.228 ----- 0.273 0.001 0.370 RESID 133 (V): -2.060 -0.413 ----- 1.414 -0.005 -0.244 RESID 134 (L): -5.355 -0.281 ----- -0.084 1.477 -0.238 RESID 135 (S): -3.180 -0.041 ----- -0.448 -0.498 0.149 RESID 136 (P): ----- -0.303 ----- -0.180 1.553 ----- RESID 137 (L): -1.122 -0.656 ----- 1.798 -1.374 0.307 RESID 139 (P): ----- -0.221 ----- 0.922 -0.962 ----- DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 66 Average Difference: 0.952 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 83 Average Difference: 0.117 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 77 Average Difference: -0.073 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 71 Average Difference: -0.102 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 69 Average Difference: 0.081 +/- 0.371 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.608 -0.235 RESID 59 (I): CA 58.391 58.391 58.646 -0.255 RESID 59 (I): CB 38.566 38.566 37.180 1.386 RESID 60 (P): HA 4.361 4.361 4.397 -0.036 RESID 60 (P): CA 63.120 63.120 62.903 0.217 RESID 60 (P): CB 32.137 32.137 32.156 -0.019 RESID 61 (Q): HA 4.468 4.468 4.573 -0.105 RESID 61 (Q): CA 53.462 53.462 53.955 -0.492 RESID 61 (Q): CB 29.070 29.070 29.689 -0.619 RESID 64 (N): N 112.666 112.666 118.883 -6.217 RESID 64 (N): HA 4.695 4.695 4.677 0.018 RESID 64 (N): CA 51.708 51.708 52.632 -0.924 RESID 64 (N): CB 38.534 38.534 38.974 -0.439 RESID 64 (N): H 7.530 7.530 8.088 -0.558 RESID 65 (T): N 112.254 112.254 111.922 0.332 RESID 65 (T): HA 3.693 3.693 4.019 -0.326 RESID 65 (T): CA 65.032 65.032 65.035 -0.003 RESID 65 (T): CB 67.649 67.649 68.870 -1.221 RESID 65 (T): H 7.961 7.961 8.550 -0.589 RESID 66 (V): N 122.266 122.266 122.398 -0.132 RESID 66 (V): HA 3.391 3.391 3.975 -0.584 RESID 66 (V): CA 65.741 65.741 66.016 -0.275 RESID 66 (V): CB 31.830 31.830 30.979 0.851 RESID 66 (V): H 7.051 7.051 7.832 -0.781 RESID 67 (A): N 122.426 122.426 121.639 0.787 RESID 67 (A): HA 4.050 4.050 4.117 -0.067 RESID 67 (A): CA 54.676 54.676 54.969 -0.293 RESID 67 (A): CB 18.280 18.280 18.292 -0.012 RESID 67 (A): H 7.571 7.571 7.654 -0.083 RESID 68 (M): N 117.336 117.336 117.640 -0.304 RESID 68 (M): HA 3.951 3.951 4.061 -0.110 RESID 68 (M): CA 58.956 58.956 58.837 0.119 RESID 68 (M): CB 33.342 33.342 32.414 0.928 RESID 68 (M): H 8.052 8.052 7.483 0.569 RESID 69 (L): N 120.553 120.553 120.076 0.477 RESID 69 (L): HA 3.979 3.979 3.861 0.118 RESID 69 (L): CA 57.932 57.932 58.035 -0.103 RESID 69 (L): CB 40.890 40.890 41.664 -0.774 RESID 69 (L): H 8.300 8.300 8.536 -0.236 RESID 70 (N): N 116.388 116.388 115.717 0.671 RESID 70 (N): HA 4.609 4.609 4.505 0.104 RESID 70 (N): CA 54.817 54.817 56.069 -1.252 RESID 70 (N): CB 38.505 38.505 38.648 -0.143 RESID 70 (N): H 7.953 7.953 7.640 0.313 RESID 71 (E): N 115.648 115.648 117.699 -2.051 RESID 71 (E): HA 4.039 4.039 4.225 -0.186 RESID 71 (E): CA 57.909 57.909 57.481 0.428 RESID 71 (E): CB 29.791 29.791 29.770 0.021 RESID 71 (E): H 7.299 7.299 7.435 -0.136 RESID 72 (L): N 118.197 118.197 118.526 -0.329 RESID 72 (L): HA 4.158 4.158 4.197 -0.039 RESID 72 (L): CA 56.127 56.127 56.096 0.031 RESID 72 (L): CB 43.514 43.514 43.139 0.375 RESID 72 (L): H 7.264 7.264 7.339 -0.075 RESID 73 (R): N 120.223 120.223 117.923 2.300 RESID 73 (R): HA 4.490 4.490 4.212 0.278 RESID 73 (R): CA 53.213 53.213 54.185 -0.972 RESID 73 (R): CB 32.939 32.939 31.560 1.379 RESID 73 (R): H 8.130 8.130 7.756 0.374 RESID 74 (H): N 120.786 120.786 124.008 -3.222 RESID 74 (H): HA 4.698 4.698 4.652 0.046 RESID 74 (H): CA 55.596 55.596 55.659 -0.063 RESID 74 (H): CB 30.711 30.711 30.712 -0.001 RESID 74 (H): H 8.384 8.384 7.999 0.385 RESID 75 (G): N 110.040 110.040 107.381 2.659 RESID 75 (G): CA 46.436 46.436 44.842 1.595 RESID 75 (G): H 8.443 8.443 8.901 -0.458 RESID 76 (L): N 119.337 119.337 117.295 2.042 RESID 76 (L): HA 4.167 4.167 5.266 -1.099 RESID 76 (L): CA 55.160 55.160 52.319 2.841 RESID 76 (L): CB 41.859 41.859 42.154 -0.295 RESID 76 (L): H 8.004 8.004 7.641 0.363 RESID 77 (I): N 121.552 121.552 124.771 -3.219 RESID 77 (I): HA 4.211 4.211 4.335 -0.124 RESID 77 (I): CA 59.758 59.758 60.569 -0.811 RESID 77 (I): CB 39.896 39.896 38.357 1.539 RESID 77 (I): H 8.219 8.219 8.587 -0.368 RESID 78 (Y): N 127.812 127.812 129.776 -1.964 RESID 78 (Y): HA 5.079 5.079 4.887 0.192 RESID 78 (Y): CA 56.890 56.890 57.687 -0.797 RESID 78 (Y): CB 38.574 38.574 39.458 -0.884 RESID 78 (Y): H 8.660 8.660 8.698 -0.038 RESID 79 (K): N 125.857 125.857 122.274 3.583 RESID 79 (K): CB 35.505 35.505 35.950 -0.445 RESID 79 (K): H 9.271 9.271 9.050 0.221 RESID 80 (L): N 125.551 125.551 126.531 -0.980 RESID 80 (L): HA 4.441 4.441 4.725 -0.284 RESID 80 (L): CA 55.114 55.114 55.610 -0.496 RESID 80 (L): CB 41.248 41.248 42.436 -1.188 RESID 80 (L): H 8.721 8.721 8.705 0.016 RESID 81 (E): N 130.089 130.089 126.004 4.085 RESID 81 (E): HA 4.251 4.251 4.489 -0.238 RESID 81 (E): CA 57.379 57.379 56.478 0.901 RESID 81 (E): H 9.050 9.050 9.089 -0.039 RESID 82 (S): N 107.868 107.868 116.673 -8.805 RESID 82 (S): HA 4.488 4.488 4.650 -0.162 RESID 82 (S): CA 57.958 57.958 57.844 0.114 RESID 82 (S): CB 64.920 64.920 65.775 -0.855 RESID 82 (S): H 7.612 7.612 7.746 -0.134 RESID 83 (Q): HA 4.868 4.868 5.053 -0.185 RESID 83 (Q): CA 55.060 55.060 55.099 -0.039 RESID 83 (Q): CB 30.969 30.969 31.996 -1.027 RESID 84 (T): N 116.989 116.989 117.251 -0.262 RESID 84 (T): HA 4.667 4.667 4.747 -0.080 RESID 84 (T): CA 59.866 59.866 60.864 -0.998 RESID 84 (T): CB 71.445 71.445 70.942 0.503 RESID 84 (T): H 8.478 8.478 8.793 -0.315 RESID 85 (G): N 107.727 107.727 107.447 0.280 RESID 85 (G): CA 43.945 43.945 44.315 -0.370 RESID 85 (G): H 8.222 8.222 8.215 0.007 RESID 86 (P): HA 4.396 4.396 4.630 -0.234 RESID 86 (P): CA 62.094 62.094 62.397 -0.303 RESID 86 (P): CB 32.248 32.248 32.481 -0.233 RESID 87 (V): HA 3.575 3.575 4.182 -0.607 RESID 87 (V): CA 65.301 65.301 63.652 1.649 RESID 87 (V): CB 31.626 31.626 32.536 -0.910 RESID 88 (H): N 121.893 121.893 116.389 5.504 RESID 88 (H): HA 4.546 4.546 4.708 -0.162 RESID 88 (H): CA 56.088 56.088 56.653 -0.565 RESID 88 (H): CB 30.488 30.488 30.414 0.074 RESID 88 (H): H 8.350 8.350 8.164 0.186 RESID 89 (A): N 124.247 124.247 122.758 1.489 RESID 89 (A): HA 4.513 4.513 4.580 -0.067 RESID 89 (A): CA 50.759 50.759 50.197 0.562 RESID 89 (A): CB 18.473 18.473 19.539 -1.066 RESID 89 (A): H 7.248 7.248 7.454 -0.206 RESID 90 (P): HA 4.316 4.316 4.802 -0.486 RESID 90 (P): CA 62.981 62.981 61.845 1.136 RESID 90 (P): CB 32.934 32.934 32.656 0.278 RESID 91 (L): N 119.038 119.038 119.625 -0.587 RESID 91 (L): HA 4.394 4.394 5.391 -0.997 RESID 91 (L): CA 53.586 53.586 53.993 -0.407 RESID 91 (L): CB 44.063 44.063 45.734 -1.671 RESID 91 (L): H 8.351 8.351 8.553 -0.202 RESID 92 (F): N 126.372 126.372 125.654 0.718 RESID 92 (F): HA 4.876 4.876 5.203 -0.327 RESID 92 (F): CA 57.788 57.788 56.139 1.649 RESID 92 (F): CB 40.971 40.971 42.847 -1.876 RESID 92 (F): H 9.079 9.079 9.747 -0.668 RESID 93 (T): N 117.069 117.069 120.814 -3.745 RESID 93 (T): HA 5.264 5.264 5.092 0.172 RESID 93 (T): CA 62.174 62.174 62.097 0.077 RESID 93 (T): CB 69.926 69.926 69.293 0.633 RESID 93 (T): H 8.607 8.607 9.341 -0.734 RESID 94 (I): N 130.160 130.160 128.820 1.340 RESID 94 (I): HA 5.190 5.190 4.898 0.292 RESID 94 (I): CA 57.756 57.756 59.379 -1.623 RESID 94 (I): CB 40.495 40.495 39.098 1.397 RESID 94 (I): H 9.322 9.322 9.220 0.102 RESID 95 (S): N 119.865 119.865 123.378 -3.513 RESID 95 (S): HA 5.880 5.880 5.323 0.557 RESID 95 (S): CA 54.841 54.841 57.178 -2.337 RESID 95 (S): CB 67.727 67.727 64.571 3.156 RESID 95 (S): H 9.673 9.673 9.299 0.374 RESID 96 (V): N 118.215 118.215 125.686 -7.471 RESID 96 (V): HA 4.568 4.568 4.815 -0.247 RESID 96 (V): CA 59.809 59.809 59.465 0.344 RESID 96 (V): CB 35.493 35.493 34.472 1.021 RESID 96 (V): H 8.877 8.877 9.250 -0.373 RESID 97 (E): N 128.740 128.740 130.371 -1.631 RESID 97 (E): HA 5.192 5.192 5.077 0.115 RESID 97 (E): CA 54.513 54.513 54.878 -0.365 RESID 97 (E): CB 31.012 31.012 31.121 -0.109 RESID 97 (E): H 7.845 7.845 8.792 -0.947 RESID 98 (V): N 125.354 125.354 127.323 -1.969 RESID 98 (V): HA 4.208 4.208 5.173 -0.965 RESID 98 (V): CA 61.218 61.218 60.669 0.549 RESID 98 (V): CB 34.395 34.395 34.090 0.305 RESID 98 (V): H 8.995 8.995 9.185 -0.190 RESID 99 (D): N 129.856 129.856 126.646 3.210 RESID 99 (D): HA 4.228 4.228 4.297 -0.069 RESID 99 (D): CA 55.141 55.141 56.051 -0.910 RESID 99 (D): CB 39.108 39.108 40.888 -1.780 RESID 99 (D): H 9.451 9.451 8.827 0.624 RESID 100 (G): N 103.064 103.064 104.224 -1.160 RESID 100 (G): CA 45.400 45.400 44.787 0.613 RESID 100 (G): H 8.645 8.645 8.468 0.177 RESID 101 (Q): N 119.911 119.911 120.385 -0.474 RESID 101 (Q): HA 4.412 4.412 4.478 -0.066 RESID 101 (Q): CA 53.539 53.539 53.937 -0.398 RESID 101 (Q): CB 31.147 31.147 30.875 0.272 RESID 101 (Q): H 7.647 7.647 8.316 -0.669 RESID 102 (K): N 122.685 122.685 124.854 -2.169 RESID 102 (K): HA 4.456 4.456 4.809 -0.353 RESID 102 (K): CA 56.222 56.222 54.933 1.289 RESID 102 (K): CB 34.054 34.054 32.938 1.115 RESID 102 (K): H 8.211 8.211 8.282 -0.071 RESID 103 (Y): N 125.300 125.300 125.861 -0.561 RESID 103 (Y): HA 4.625 4.625 4.568 0.057 RESID 103 (Y): CA 57.718 57.718 56.789 0.929 RESID 103 (Y): CB 40.248 40.248 40.575 -0.327 RESID 103 (Y): H 8.806 8.806 9.331 -0.525 RESID 104 (L): N 121.590 121.590 121.666 -0.076 RESID 104 (L): HA 5.330 5.330 5.293 0.037 RESID 104 (L): CA 54.086 54.086 53.553 0.533 RESID 104 (L): CB 45.352 45.352 46.320 -0.968 RESID 104 (L): H 8.521 8.521 8.665 -0.144 RESID 105 (G): N 107.496 107.496 110.044 -2.548 RESID 105 (G): CA 44.243 44.243 45.299 -1.056 RESID 105 (G): H 9.071 9.071 8.737 0.334 RESID 106 (Q): N 118.792 118.792 123.333 -4.541 RESID 106 (Q): HA 6.052 6.052 5.679 0.373 RESID 106 (Q): CA 53.454 53.454 54.174 -0.720 RESID 106 (Q): CB 33.812 33.812 32.268 1.544 RESID 106 (Q): H 8.423 8.423 8.693 -0.270 RESID 107 (G): N 103.848 103.848 110.440 -6.592 RESID 107 (G): CA 45.456 45.456 44.518 0.938 RESID 107 (G): H 8.378 8.378 9.081 -0.703 RESID 108 (R): N 118.986 118.986 117.853 1.133 RESID 108 (R): HA 4.772 4.772 5.058 -0.286 RESID 108 (R): CA 56.495 56.495 55.834 0.661 RESID 108 (R): CB 29.601 29.601 30.476 -0.875 RESID 108 (R): H 9.003 9.003 8.585 0.418 RESID 109 (S): N 110.100 110.100 110.724 -0.624 RESID 109 (S): HA 4.560 4.560 3.654 0.906 RESID 109 (S): CA 55.715 55.715 56.709 -0.994 RESID 109 (S): CB 66.321 66.321 66.253 0.068 RESID 109 (S): H 7.488 7.488 7.243 0.245 RESID 110 (K): N 123.195 123.195 122.536 0.659 RESID 110 (K): HA 3.260 3.260 3.768 -0.508 RESID 110 (K): CA 60.516 60.516 60.387 0.129 RESID 110 (K): CB 31.386 31.386 32.053 -0.667 RESID 110 (K): H 8.591 8.591 8.002 0.589 RESID 111 (K): N 117.995 117.995 120.177 -2.182 RESID 111 (K): HA 3.710 3.710 4.007 -0.297 RESID 111 (K): CA 59.755 59.755 59.237 0.518 RESID 111 (K): CB 32.413 32.413 32.004 0.409 RESID 111 (K): H 8.041 8.041 8.016 0.025 RESID 112 (V): N 117.800 117.800 118.309 -0.509 RESID 112 (V): HA 3.577 3.577 3.609 -0.032 RESID 112 (V): CA 66.038 66.038 65.694 0.344 RESID 112 (V): CB 32.084 32.084 31.513 0.571 RESID 112 (V): H 7.336 7.336 7.868 -0.532 RESID 113 (A): N 121.915 121.915 121.891 0.024 RESID 113 (A): HA 3.643 3.643 4.049 -0.406 RESID 113 (A): CA 55.665 55.665 55.461 0.204 RESID 113 (A): CB 18.194 18.194 18.355 -0.161 RESID 113 (A): H 7.863 7.863 8.620 -0.757 RESID 114 (R): N 117.110 117.110 119.525 -2.415 RESID 114 (R): HA 3.678 3.678 4.060 -0.382 RESID 114 (R): CA 60.340 60.340 59.325 1.015 RESID 114 (R): CB 30.525 30.525 29.988 0.537 RESID 114 (R): H 7.996 7.996 8.041 -0.045 RESID 115 (I): N 119.448 119.448 120.481 -1.033 RESID 115 (I): HA 3.541 3.541 3.758 -0.217 RESID 115 (I): CA 64.389 64.389 65.186 -0.797 RESID 115 (I): CB 37.890 37.890 37.934 -0.044 RESID 115 (I): H 7.359 7.359 7.845 -0.486 RESID 116 (E): N 120.002 120.002 119.382 0.620 RESID 116 (E): HA 4.226 4.226 3.966 0.260 RESID 116 (E): CA 58.472 58.472 59.781 -1.309 RESID 116 (E): CB 29.371 29.371 29.082 0.289 RESID 116 (E): H 8.441 8.441 8.508 -0.067 RESID 117 (A): N 126.793 126.793 121.463 5.330 RESID 117 (A): HA 3.816 3.816 4.384 -0.568 RESID 117 (A): CA 55.569 55.569 54.936 0.633 RESID 117 (A): CB 17.593 17.593 18.622 -1.029 RESID 117 (A): H 8.488 8.488 8.403 0.085 RESID 118 (A): N 118.014 118.014 120.622 -2.608 RESID 118 (A): HA 3.929 3.929 4.145 -0.216 RESID 118 (A): CA 54.789 54.789 54.775 0.014 RESID 118 (A): CB 17.480 17.480 18.414 -0.934 RESID 118 (A): H 8.215 8.215 7.912 0.303 RESID 119 (A): N 119.217 119.217 121.602 -2.385 RESID 119 (A): HA 3.851 3.851 3.947 -0.096 RESID 119 (A): CA 55.400 55.400 55.243 0.157 RESID 119 (A): CB 18.510 18.510 18.237 0.273 RESID 119 (A): H 8.289 8.289 8.239 0.050 RESID 120 (T): N 116.263 116.263 114.978 1.285 RESID 120 (T): HA 3.734 3.734 3.885 -0.151 RESID 120 (T): CA 66.564 66.564 66.843 -0.279 RESID 120 (T): CB 68.361 68.361 68.505 -0.144 RESID 120 (T): H 8.190 8.190 7.577 0.613 RESID 121 (A): N 125.118 125.118 123.840 1.278 RESID 121 (A): HA 2.482 2.482 2.016 0.466 RESID 121 (A): CA 54.697 54.697 54.263 0.434 RESID 121 (A): CB 18.985 18.985 17.854 1.131 RESID 121 (A): H 7.865 7.865 7.182 0.683 RESID 122 (L): N 118.442 118.442 118.299 0.143 RESID 122 (L): HA 3.724 3.724 4.066 -0.342 RESID 122 (L): CA 57.918 57.918 57.874 0.044 RESID 122 (L): CB 42.013 42.013 41.614 0.399 RESID 122 (L): H 8.483 8.483 8.342 0.141 RESID 123 (R): N 116.297 116.297 115.584 0.713 RESID 123 (R): HA 4.044 4.044 4.299 -0.255 RESID 123 (R): CA 58.671 58.671 58.198 0.473 RESID 123 (R): CB 30.166 30.166 29.423 0.743 RESID 123 (R): H 7.509 7.509 7.754 -0.245 RESID 124 (S): N 113.838 113.838 114.298 -0.460 RESID 124 (S): HA 4.275 4.275 4.225 0.050 RESID 124 (S): CA 60.327 60.327 60.496 -0.169 RESID 124 (S): CB 63.919 63.919 63.260 0.659 RESID 124 (S): H 7.446 7.446 7.521 -0.075 RESID 125 (F): N 120.535 120.535 119.738 0.797 RESID 125 (F): HA 4.525 4.525 4.366 0.159 RESID 125 (F): CA 58.152 58.152 60.431 -2.279 RESID 125 (F): CB 39.241 39.241 39.530 -0.289 RESID 125 (F): H 7.629 7.629 7.340 0.289 RESID 126 (I): N 120.901 120.901 116.922 3.979 RESID 126 (I): HA 3.994 3.994 4.528 -0.534 RESID 126 (I): CA 61.870 61.870 60.017 1.853 RESID 126 (I): CB 38.626 38.626 39.349 -0.723 RESID 126 (I): H 7.917 7.917 7.740 0.177 RESID 127 (Q): HA 4.187 4.187 4.558 -0.371 RESID 127 (Q): CA 56.224 56.224 54.820 1.404 RESID 127 (Q): CB 29.054 29.054 28.916 0.138 RESID 127 (Q): H 8.264 8.264 8.598 -0.334 RESID 128 (F): HA 4.685 4.685 4.981 -0.296 RESID 128 (F): CA 57.534 57.534 55.331 2.203 RESID 128 (F): CB 39.673 39.673 39.656 0.017 RESID 128 (F): H 8.071 8.071 7.983 0.088 RESID 129 (K): HA 4.188 4.188 4.303 -0.115 RESID 129 (K): CA 56.604 56.604 55.800 0.804 RESID 129 (K): CB 32.936 32.936 31.963 0.973 RESID 129 (K): H 8.072 8.072 8.551 -0.479 RESID 130 (D): N 121.605 121.605 123.420 -1.815 RESID 130 (D): HA 4.458 4.458 4.546 -0.088 RESID 130 (D): CA 54.723 54.723 54.529 0.194 RESID 130 (D): CB 40.968 40.968 40.633 0.335 RESID 130 (D): H 8.335 8.335 7.868 0.467 RESID 131 (G): N 108.666 108.666 109.353 -0.687 RESID 131 (G): CA 45.471 45.471 45.296 0.175 RESID 131 (G): H 8.197 8.197 8.389 -0.192 RESID 132 (A): N 123.461 123.461 121.802 1.659 RESID 132 (A): HA 4.279 4.279 4.430 -0.151 RESID 132 (A): CA 52.339 52.339 51.565 0.774 RESID 132 (A): CB 19.520 19.520 20.478 -0.958 RESID 132 (A): H 7.984 7.984 7.655 0.329 RESID 133 (V): N 118.946 118.946 120.690 -1.744 RESID 133 (V): HA 3.983 3.983 4.055 -0.072 RESID 133 (V): CA 62.233 62.233 61.913 0.320 RESID 133 (V): CB 32.664 32.664 32.081 0.583 RESID 133 (V): H 7.983 7.983 8.318 -0.335 RESID 134 (L): N 125.915 125.915 130.976 -5.061 RESID 134 (L): HA 4.307 4.307 4.304 0.003 RESID 134 (L): CA 54.774 54.774 54.584 0.190 RESID 134 (L): CB 42.328 42.328 42.124 0.204 RESID 134 (L): H 8.217 8.217 8.500 -0.283 RESID 135 (S): N 117.832 117.832 122.716 -4.884 RESID 135 (S): HA 4.667 4.667 4.500 0.167 RESID 135 (S): CA 56.095 56.095 57.038 -0.943 RESID 135 (S): CB 63.549 63.549 63.018 0.531 RESID 135 (S): H 8.173 8.173 8.160 0.013 RESID 136 (P): HA 4.355 4.355 4.497 -0.142 RESID 136 (P): CA 63.091 63.091 63.005 0.086 RESID 136 (P): CB 31.996 31.996 29.918 2.078 RESID 137 (L): N 121.777 121.777 117.718 4.059 RESID 137 (L): HA 4.271 4.271 4.629 -0.358 RESID 137 (L): CA 55.050 55.050 53.561 1.489 RESID 137 (L): CB 42.372 42.372 43.432 -1.060 RESID 137 (L): H 8.120 8.120 8.201 -0.081 RESID 139 (P): HA 4.315 4.315 4.459 -0.144 RESID 139 (P): CA 63.811 63.811 62.960 0.851 RESID 139 (P): CB 32.027 32.027 32.118 -0.091 N HA C CA CB H RESID 60 (P): ----- -0.036 ----- 0.217 -0.019 ----- RESID 61 (Q): ----- -0.105 ----- -0.492 -0.619 ----- RESID 64 (N): -6.217 0.018 ----- -0.924 -0.439 -0.558 RESID 65 (T): 0.332 -0.326 ----- -0.003 -1.221 -0.589 RESID 66 (V): -0.132 -0.584 ----- -0.275 0.851 -0.781 RESID 67 (A): 0.787 -0.067 ----- -0.293 -0.012 -0.083 RESID 68 (M): -0.304 -0.110 ----- 0.119 0.928 0.569 RESID 69 (L): 0.477 0.118 ----- -0.103 -0.774 -0.236 RESID 70 (N): 0.671 0.104 ----- -1.252 -0.143 0.313 RESID 71 (E): -2.051 -0.186 ----- 0.428 0.021 -0.136 RESID 72 (L): -0.329 -0.039 ----- 0.031 0.375 -0.075 RESID 73 (R): 2.300 0.278 ----- -0.972 1.379 0.374 RESID 74 (H): -3.222 0.046 ----- -0.063 -0.001 0.385 RESID 75 (G): 2.659 ----- ----- 1.595 ----- -0.458 RESID 76 (L): 2.042 -1.099 ----- 2.841 -0.295 0.363 RESID 77 (I): -3.219 -0.124 ----- -0.811 1.539 -0.368 RESID 78 (Y): -1.964 0.192 ----- -0.797 -0.884 -0.038 RESID 79 (K): 3.583 ----- ----- ----- -0.445 0.221 RESID 80 (L): -0.980 -0.284 ----- -0.496 -1.188 0.016 RESID 81 (E): 4.085 -0.238 ----- 0.901 ----- -0.039 RESID 82 (S): -8.805 -0.162 ----- 0.114 -0.855 -0.134 RESID 83 (Q): ----- -0.185 ----- -0.039 -1.027 ----- RESID 84 (T): -0.262 -0.080 ----- -0.998 0.503 -0.315 RESID 85 (G): 0.280 ----- ----- -0.370 ----- 0.007 RESID 86 (P): ----- -0.234 ----- -0.303 -0.233 ----- RESID 87 (V): ----- -0.607 ----- 1.649 -0.910 ----- RESID 88 (H): 5.504 -0.162 ----- -0.565 0.074 0.186 RESID 89 (A): 1.489 -0.067 ----- 0.562 -1.066 -0.206 RESID 90 (P): ----- -0.486 ----- 1.136 0.278 ----- RESID 91 (L): -0.587 -0.997 ----- -0.407 -1.671 -0.202 RESID 92 (F): 0.718 -0.327 ----- 1.649 -1.876 -0.668 RESID 93 (T): -3.745 0.172 ----- 0.077 0.633 -0.734 RESID 94 (I): 1.340 0.292 ----- -1.623 1.397 0.102 RESID 95 (S): -3.513 0.557 ----- -2.337 3.156 0.374 RESID 96 (V): -7.471 -0.247 ----- 0.344 1.021 -0.373 RESID 97 (E): -1.631 0.115 ----- -0.365 -0.109 -0.947 RESID 98 (V): -1.969 -0.965 ----- 0.549 0.305 -0.190 RESID 99 (D): 3.210 -0.069 ----- -0.910 -1.780 0.624 RESID 100 (G): -1.160 ----- ----- 0.613 ----- 0.177 RESID 101 (Q): -0.474 -0.066 ----- -0.398 0.272 -0.669 RESID 102 (K): -2.169 -0.353 ----- 1.289 1.115 -0.071 RESID 103 (Y): -0.561 0.057 ----- 0.929 -0.327 -0.525 RESID 104 (L): -0.076 0.037 ----- 0.533 -0.968 -0.144 RESID 105 (G): -2.548 ----- ----- -1.056 ----- 0.334 RESID 106 (Q): -4.541 0.373 ----- -0.720 1.544 -0.270 RESID 107 (G): -6.592 ----- ----- 0.938 ----- -0.703 RESID 108 (R): 1.133 -0.286 ----- 0.661 -0.875 0.418 RESID 109 (S): -0.624 0.906 ----- -0.994 0.068 0.245 RESID 110 (K): 0.659 -0.508 ----- 0.129 -0.667 0.589 RESID 111 (K): -2.182 -0.297 ----- 0.518 0.409 0.025 RESID 112 (V): -0.509 -0.032 ----- 0.344 0.571 -0.532 RESID 113 (A): 0.024 -0.406 ----- 0.204 -0.161 -0.757 RESID 114 (R): -2.415 -0.382 ----- 1.015 0.537 -0.045 RESID 115 (I): -1.033 -0.217 ----- -0.797 -0.044 -0.486 RESID 116 (E): 0.620 0.260 ----- -1.309 0.289 -0.067 RESID 117 (A): 5.330 -0.568 ----- 0.633 -1.029 0.085 RESID 118 (A): -2.608 -0.216 ----- 0.014 -0.934 0.303 RESID 119 (A): -2.385 -0.096 ----- 0.157 0.273 0.050 RESID 120 (T): 1.285 -0.151 ----- -0.279 -0.144 0.613 RESID 121 (A): 1.278 0.466 ----- 0.434 1.131 0.683 RESID 122 (L): 0.143 -0.342 ----- 0.044 0.399 0.141 RESID 123 (R): 0.713 -0.255 ----- 0.473 0.743 -0.245 RESID 124 (S): -0.460 0.050 ----- -0.169 0.659 -0.075 RESID 125 (F): 0.797 0.159 ----- -2.279 -0.289 0.289 RESID 126 (I): 3.979 -0.534 ----- 1.853 -0.723 0.177 RESID 127 (Q): ----- -0.371 ----- 1.404 0.138 -0.334 RESID 128 (F): ----- -0.296 ----- 2.203 0.017 0.088 RESID 129 (K): ----- -0.115 ----- 0.804 0.973 -0.479 RESID 130 (D): -1.815 -0.088 ----- 0.194 0.335 0.467 RESID 131 (G): -0.687 ----- ----- 0.175 ----- -0.192 RESID 132 (A): 1.659 -0.151 ----- 0.774 -0.958 0.329 RESID 133 (V): -1.744 -0.072 ----- 0.320 0.583 -0.335 RESID 134 (L): -5.061 0.003 ----- 0.190 0.204 -0.283 RESID 135 (S): -4.884 0.167 ----- -0.943 0.531 0.013 RESID 136 (P): ----- -0.142 ----- 0.086 2.078 ----- RESID 137 (L): 4.059 -0.358 ----- 1.489 -1.060 -0.081 RESID 139 (P): ----- -0.144 ----- 0.851 -0.091 ----- DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 66 Average Difference: 0.603 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 83 Average Difference: 0.128 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 77 Average Difference: -0.102 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 71 Average Difference: -0.040 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 69 Average Difference: 0.070 +/- 0.389 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 3.984 0.389 RESID 59 (I): CA 58.391 58.391 61.004 -2.613 RESID 59 (I): CB 38.566 38.566 37.767 0.799 RESID 60 (P): HA 4.361 4.361 4.599 -0.238 RESID 60 (P): CA 63.120 63.120 62.672 0.448 RESID 60 (P): CB 32.137 32.137 30.808 1.329 RESID 61 (Q): HA 4.468 4.468 4.656 -0.188 RESID 61 (Q): CA 53.462 53.462 52.542 0.920 RESID 61 (Q): CB 29.070 29.070 29.163 -0.093 RESID 64 (N): N 112.666 112.666 117.645 -4.979 RESID 64 (N): HA 4.695 4.695 4.858 -0.163 RESID 64 (N): CA 51.708 51.708 52.384 -0.676 RESID 64 (N): CB 38.534 38.534 40.152 -1.618 RESID 64 (N): H 7.530 7.530 7.776 -0.246 RESID 65 (T): N 112.254 112.254 112.712 -0.458 RESID 65 (T): HA 3.693 3.693 4.070 -0.377 RESID 65 (T): CA 65.032 65.032 65.131 -0.099 RESID 65 (T): CB 67.649 67.649 68.499 -0.850 RESID 65 (T): H 7.961 7.961 8.859 -0.898 RESID 66 (V): N 122.266 122.266 120.483 1.783 RESID 66 (V): HA 3.391 3.391 4.273 -0.882 RESID 66 (V): CA 65.741 65.741 64.579 1.162 RESID 66 (V): CB 31.830 31.830 30.127 1.703 RESID 66 (V): H 7.051 7.051 7.711 -0.660 RESID 67 (A): N 122.426 122.426 122.940 -0.514 RESID 67 (A): HA 4.050 4.050 4.142 -0.092 RESID 67 (A): CA 54.676 54.676 54.858 -0.183 RESID 67 (A): CB 18.280 18.280 18.560 -0.280 RESID 67 (A): H 7.571 7.571 7.680 -0.109 RESID 68 (M): N 117.336 117.336 118.158 -0.822 RESID 68 (M): HA 3.951 3.951 4.117 -0.166 RESID 68 (M): CA 58.956 58.956 57.822 1.134 RESID 68 (M): CB 33.342 33.342 31.791 1.551 RESID 68 (M): H 8.052 8.052 7.486 0.566 RESID 69 (L): N 120.553 120.553 119.576 0.977 RESID 69 (L): HA 3.979 3.979 3.924 0.055 RESID 69 (L): CA 57.932 57.932 58.064 -0.132 RESID 69 (L): CB 40.890 40.890 41.675 -0.785 RESID 69 (L): H 8.300 8.300 8.875 -0.575 RESID 70 (N): N 116.388 116.388 116.458 -0.070 RESID 70 (N): HA 4.609 4.609 4.545 0.064 RESID 70 (N): CA 54.817 54.817 55.733 -0.916 RESID 70 (N): CB 38.505 38.505 38.502 0.003 RESID 70 (N): H 7.953 7.953 7.801 0.152 RESID 71 (E): N 115.648 115.648 117.853 -2.205 RESID 71 (E): HA 4.039 4.039 4.247 -0.208 RESID 71 (E): CA 57.909 57.909 57.810 0.099 RESID 71 (E): CB 29.791 29.791 30.020 -0.229 RESID 71 (E): H 7.299 7.299 7.704 -0.405 RESID 72 (L): N 118.197 118.197 117.791 0.406 RESID 72 (L): HA 4.158 4.158 4.130 0.028 RESID 72 (L): CA 56.127 56.127 56.177 -0.050 RESID 72 (L): CB 43.514 43.514 42.716 0.798 RESID 72 (L): H 7.264 7.264 7.155 0.109 RESID 73 (R): N 120.223 120.223 115.177 5.046 RESID 73 (R): HA 4.490 4.490 4.452 0.038 RESID 73 (R): CA 53.213 53.213 53.554 -0.341 RESID 73 (R): CB 32.939 32.939 33.490 -0.551 RESID 73 (R): H 8.130 8.130 7.932 0.198 RESID 74 (H): N 120.786 120.786 118.298 2.488 RESID 74 (H): HA 4.698 4.698 4.846 -0.148 RESID 74 (H): CA 55.596 55.596 54.035 1.561 RESID 74 (H): CB 30.711 30.711 31.880 -1.169 RESID 74 (H): H 8.384 8.384 8.002 0.382 RESID 75 (G): N 110.040 110.040 106.975 3.065 RESID 75 (G): CA 46.436 46.436 45.173 1.262 RESID 75 (G): H 8.443 8.443 8.900 -0.457 RESID 76 (L): N 119.337 119.337 117.045 2.292 RESID 76 (L): HA 4.167 4.167 4.367 -0.200 RESID 76 (L): CA 55.160 55.160 53.603 1.557 RESID 76 (L): CB 41.859 41.859 40.380 1.479 RESID 76 (L): H 8.004 8.004 7.665 0.339 RESID 77 (I): N 121.552 121.552 123.598 -2.046 RESID 77 (I): HA 4.211 4.211 4.074 0.137 RESID 77 (I): CA 59.758 59.758 61.153 -1.395 RESID 77 (I): CB 39.896 39.896 37.658 2.238 RESID 77 (I): H 8.219 8.219 7.785 0.434 RESID 78 (Y): N 127.812 127.812 129.739 -1.927 RESID 78 (Y): HA 5.079 5.079 4.690 0.389 RESID 78 (Y): CA 56.890 56.890 58.007 -1.117 RESID 78 (Y): CB 38.574 38.574 37.971 0.603 RESID 78 (Y): H 8.660 8.660 8.418 0.242 RESID 79 (K): N 125.857 125.857 124.451 1.406 RESID 79 (K): CB 35.505 35.505 34.833 0.672 RESID 79 (K): H 9.271 9.271 9.054 0.217 RESID 80 (L): N 125.551 125.551 129.807 -4.256 RESID 80 (L): HA 4.441 4.441 4.588 -0.147 RESID 80 (L): CA 55.114 55.114 55.425 -0.312 RESID 80 (L): CB 41.248 41.248 42.042 -0.794 RESID 80 (L): H 8.721 8.721 9.005 -0.284 RESID 81 (E): N 130.089 130.089 126.233 3.856 RESID 81 (E): HA 4.251 4.251 4.443 -0.192 RESID 81 (E): CA 57.379 57.379 56.592 0.787 RESID 81 (E): H 9.050 9.050 9.254 -0.204 RESID 82 (S): N 107.868 107.868 114.301 -6.433 RESID 82 (S): HA 4.488 4.488 4.645 -0.157 RESID 82 (S): CA 57.958 57.958 57.904 0.055 RESID 82 (S): CB 64.920 64.920 66.067 -1.147 RESID 82 (S): H 7.612 7.612 7.653 -0.041 RESID 83 (Q): HA 4.868 4.868 4.879 -0.011 RESID 83 (Q): CA 55.060 55.060 55.368 -0.308 RESID 83 (Q): CB 30.969 30.969 31.829 -0.860 RESID 84 (T): N 116.989 116.989 116.980 0.009 RESID 84 (T): HA 4.667 4.667 4.690 -0.023 RESID 84 (T): CA 59.866 59.866 60.398 -0.532 RESID 84 (T): CB 71.445 71.445 71.882 -0.437 RESID 84 (T): H 8.478 8.478 8.543 -0.065 RESID 85 (G): N 107.727 107.727 108.501 -0.774 RESID 85 (G): CA 43.945 43.945 44.512 -0.567 RESID 85 (G): H 8.222 8.222 8.240 -0.018 RESID 86 (P): HA 4.396 4.396 4.643 -0.247 RESID 86 (P): CA 62.094 62.094 61.737 0.357 RESID 86 (P): CB 32.248 32.248 32.952 -0.704 RESID 87 (V): HA 3.575 3.575 3.935 -0.360 RESID 87 (V): CA 65.301 65.301 64.617 0.684 RESID 87 (V): CB 31.626 31.626 31.812 -0.186 RESID 88 (H): N 121.893 121.893 118.032 3.861 RESID 88 (H): HA 4.546 4.546 4.527 0.019 RESID 88 (H): CA 56.088 56.088 57.488 -1.400 RESID 88 (H): CB 30.488 30.488 29.690 0.798 RESID 88 (H): H 8.350 8.350 8.412 -0.062 RESID 89 (A): N 124.247 124.247 122.932 1.315 RESID 89 (A): HA 4.513 4.513 4.520 -0.007 RESID 89 (A): CA 50.759 50.759 50.533 0.226 RESID 89 (A): CB 18.473 18.473 19.197 -0.724 RESID 89 (A): H 7.248 7.248 7.300 -0.052 RESID 90 (P): HA 4.316 4.316 4.378 -0.062 RESID 90 (P): CA 62.981 62.981 62.389 0.592 RESID 90 (P): CB 32.934 32.934 32.797 0.137 RESID 91 (L): N 119.038 119.038 123.289 -4.251 RESID 91 (L): HA 4.394 4.394 5.286 -0.892 RESID 91 (L): CA 53.586 53.586 53.860 -0.274 RESID 91 (L): CB 44.063 44.063 44.605 -0.541 RESID 91 (L): H 8.351 8.351 8.096 0.255 RESID 92 (F): N 126.372 126.372 125.981 0.391 RESID 92 (F): HA 4.876 4.876 4.910 -0.034 RESID 92 (F): CA 57.788 57.788 56.428 1.360 RESID 92 (F): CB 40.971 40.971 42.255 -1.284 RESID 92 (F): H 9.079 9.079 9.643 -0.564 RESID 93 (T): N 117.069 117.069 121.258 -4.189 RESID 93 (T): HA 5.264 5.264 5.091 0.173 RESID 93 (T): CA 62.174 62.174 62.016 0.159 RESID 93 (T): CB 69.926 69.926 68.942 0.985 RESID 93 (T): H 8.607 8.607 9.235 -0.628 RESID 94 (I): N 130.160 130.160 129.823 0.337 RESID 94 (I): HA 5.190 5.190 4.579 0.611 RESID 94 (I): CA 57.756 57.756 59.383 -1.627 RESID 94 (I): CB 40.495 40.495 39.252 1.243 RESID 94 (I): H 9.322 9.322 9.277 0.045 RESID 95 (S): N 119.865 119.865 123.837 -3.972 RESID 95 (S): HA 5.880 5.880 5.325 0.555 RESID 95 (S): CA 54.841 54.841 56.117 -1.276 RESID 95 (S): CB 67.727 67.727 64.161 3.566 RESID 95 (S): H 9.673 9.673 9.293 0.380 RESID 96 (V): N 118.215 118.215 126.203 -7.988 RESID 96 (V): HA 4.568 4.568 5.006 -0.438 RESID 96 (V): CA 59.809 59.809 60.111 -0.302 RESID 96 (V): CB 35.493 35.493 34.913 0.580 RESID 96 (V): H 8.877 8.877 9.226 -0.349 RESID 97 (E): N 128.740 128.740 130.175 -1.435 RESID 97 (E): HA 5.192 5.192 5.156 0.036 RESID 97 (E): CA 54.513 54.513 54.768 -0.255 RESID 97 (E): CB 31.012 31.012 31.272 -0.260 RESID 97 (E): H 7.845 7.845 8.380 -0.535 RESID 98 (V): N 125.354 125.354 126.218 -0.864 RESID 98 (V): HA 4.208 4.208 4.418 -0.210 RESID 98 (V): CA 61.218 61.218 61.235 -0.017 RESID 98 (V): CB 34.395 34.395 34.275 0.120 RESID 98 (V): H 8.995 8.995 9.185 -0.190 RESID 99 (D): N 129.856 129.856 127.145 2.711 RESID 99 (D): HA 4.228 4.228 4.286 -0.058 RESID 99 (D): CA 55.141 55.141 55.712 -0.571 RESID 99 (D): CB 39.108 39.108 40.693 -1.585 RESID 99 (D): H 9.451 9.451 9.555 -0.104 RESID 100 (G): N 103.064 103.064 103.224 -0.160 RESID 100 (G): CA 45.400 45.400 45.022 0.378 RESID 100 (G): H 8.645 8.645 8.586 0.059 RESID 101 (Q): N 119.911 119.911 121.296 -1.385 RESID 101 (Q): HA 4.412 4.412 4.342 0.070 RESID 101 (Q): CA 53.539 53.539 54.228 -0.689 RESID 101 (Q): CB 31.147 31.147 29.690 1.457 RESID 101 (Q): H 7.647 7.647 8.149 -0.502 RESID 102 (K): N 122.685 122.685 125.651 -2.966 RESID 102 (K): HA 4.456 4.456 4.813 -0.357 RESID 102 (K): CA 56.222 56.222 54.964 1.258 RESID 102 (K): CB 34.054 34.054 33.167 0.887 RESID 102 (K): H 8.211 8.211 8.338 -0.127 RESID 103 (Y): N 125.300 125.300 126.226 -0.926 RESID 103 (Y): HA 4.625 4.625 4.561 0.064 RESID 103 (Y): CA 57.718 57.718 56.736 0.982 RESID 103 (Y): CB 40.248 40.248 40.374 -0.126 RESID 103 (Y): H 8.806 8.806 9.312 -0.506 RESID 104 (L): N 121.590 121.590 123.634 -2.044 RESID 104 (L): HA 5.330 5.330 5.184 0.146 RESID 104 (L): CA 54.086 54.086 53.613 0.473 RESID 104 (L): CB 45.352 45.352 45.363 -0.011 RESID 104 (L): H 8.521 8.521 8.656 -0.135 RESID 105 (G): N 107.496 107.496 113.377 -5.881 RESID 105 (G): CA 44.243 44.243 45.066 -0.824 RESID 105 (G): H 9.071 9.071 9.119 -0.048 RESID 106 (Q): N 118.792 118.792 123.445 -4.653 RESID 106 (Q): HA 6.052 6.052 5.694 0.358 RESID 106 (Q): CA 53.454 53.454 54.212 -0.758 RESID 106 (Q): CB 33.812 33.812 31.637 2.175 RESID 106 (Q): H 8.423 8.423 9.419 -0.996 RESID 107 (G): N 103.848 103.848 109.934 -6.086 RESID 107 (G): CA 45.456 45.456 43.270 2.186 RESID 107 (G): H 8.378 8.378 9.023 -0.645 RESID 108 (R): N 118.986 118.986 118.431 0.555 RESID 108 (R): HA 4.772 4.772 4.977 -0.205 RESID 108 (R): CA 56.495 56.495 55.496 0.999 RESID 108 (R): CB 29.601 29.601 29.783 -0.182 RESID 108 (R): H 9.003 9.003 8.704 0.299 RESID 109 (S): N 110.100 110.100 111.951 -1.851 RESID 109 (S): HA 4.560 4.560 3.435 1.125 RESID 109 (S): CA 55.715 55.715 56.819 -1.104 RESID 109 (S): CB 66.321 66.321 66.103 0.218 RESID 109 (S): H 7.488 7.488 7.391 0.097 RESID 110 (K): N 123.195 123.195 122.749 0.446 RESID 110 (K): HA 3.260 3.260 3.786 -0.526 RESID 110 (K): CA 60.516 60.516 61.018 -0.502 RESID 110 (K): CB 31.386 31.386 32.248 -0.862 RESID 110 (K): H 8.591 8.591 8.097 0.494 RESID 111 (K): N 117.995 117.995 119.898 -1.903 RESID 111 (K): HA 3.710 3.710 3.940 -0.230 RESID 111 (K): CA 59.755 59.755 59.738 0.017 RESID 111 (K): CB 32.413 32.413 31.924 0.489 RESID 111 (K): H 8.041 8.041 8.052 -0.011 RESID 112 (V): N 117.800 117.800 118.841 -1.041 RESID 112 (V): HA 3.577 3.577 3.615 -0.038 RESID 112 (V): CA 66.038 66.038 65.463 0.575 RESID 112 (V): CB 32.084 32.084 31.448 0.636 RESID 112 (V): H 7.336 7.336 7.815 -0.479 RESID 113 (A): N 121.915 121.915 121.740 0.175 RESID 113 (A): HA 3.643 3.643 3.991 -0.348 RESID 113 (A): CA 55.665 55.665 55.499 0.166 RESID 113 (A): CB 18.194 18.194 18.334 -0.140 RESID 113 (A): H 7.863 7.863 8.456 -0.593 RESID 114 (R): N 117.110 117.110 118.914 -1.804 RESID 114 (R): HA 3.678 3.678 4.005 -0.327 RESID 114 (R): CA 60.340 60.340 59.410 0.930 RESID 114 (R): CB 30.525 30.525 30.061 0.464 RESID 114 (R): H 7.996 7.996 7.876 0.120 RESID 115 (I): N 119.448 119.448 120.361 -0.913 RESID 115 (I): HA 3.541 3.541 3.764 -0.223 RESID 115 (I): CA 64.389 64.389 65.094 -0.705 RESID 115 (I): CB 37.890 37.890 37.963 -0.073 RESID 115 (I): H 7.359 7.359 8.198 -0.839 RESID 116 (E): N 120.002 120.002 119.660 0.342 RESID 116 (E): HA 4.226 4.226 3.941 0.285 RESID 116 (E): CA 58.472 58.472 59.932 -1.460 RESID 116 (E): CB 29.371 29.371 29.320 0.051 RESID 116 (E): H 8.441 8.441 8.584 -0.143 RESID 117 (A): N 126.793 126.793 122.134 4.659 RESID 117 (A): HA 3.816 3.816 4.149 -0.333 RESID 117 (A): CA 55.569 55.569 55.237 0.332 RESID 117 (A): CB 17.593 17.593 18.463 -0.870 RESID 117 (A): H 8.488 8.488 8.240 0.248 RESID 118 (A): N 118.014 118.014 120.669 -2.655 RESID 118 (A): HA 3.929 3.929 4.121 -0.192 RESID 118 (A): CA 54.789 54.789 54.828 -0.039 RESID 118 (A): CB 17.480 17.480 18.463 -0.983 RESID 118 (A): H 8.215 8.215 8.151 0.064 RESID 119 (A): N 119.217 119.217 120.561 -1.344 RESID 119 (A): HA 3.851 3.851 4.044 -0.193 RESID 119 (A): CA 55.400 55.400 55.271 0.129 RESID 119 (A): CB 18.510 18.510 18.278 0.232 RESID 119 (A): H 8.289 8.289 8.572 -0.283 RESID 120 (T): N 116.263 116.263 115.050 1.213 RESID 120 (T): HA 3.734 3.734 3.987 -0.253 RESID 120 (T): CA 66.564 66.564 66.643 -0.079 RESID 120 (T): CB 68.361 68.361 68.594 -0.233 RESID 120 (T): H 8.190 8.190 7.514 0.676 RESID 121 (A): N 125.118 125.118 123.879 1.239 RESID 121 (A): HA 2.482 2.482 2.153 0.329 RESID 121 (A): CA 54.697 54.697 54.177 0.520 RESID 121 (A): CB 18.985 18.985 17.722 1.263 RESID 121 (A): H 7.865 7.865 7.308 0.557 RESID 122 (L): N 118.442 118.442 118.106 0.336 RESID 122 (L): HA 3.724 3.724 4.044 -0.320 RESID 122 (L): CA 57.918 57.918 57.726 0.192 RESID 122 (L): CB 42.013 42.013 41.572 0.441 RESID 122 (L): H 8.483 8.483 8.314 0.169 RESID 123 (R): N 116.297 116.297 116.268 0.029 RESID 123 (R): HA 4.044 4.044 4.404 -0.360 RESID 123 (R): CA 58.671 58.671 58.166 0.505 RESID 123 (R): CB 30.166 30.166 29.617 0.549 RESID 123 (R): H 7.509 7.509 7.799 -0.290 RESID 124 (S): N 113.838 113.838 113.901 -0.063 RESID 124 (S): HA 4.275 4.275 4.305 -0.030 RESID 124 (S): CA 60.327 60.327 60.041 0.286 RESID 124 (S): CB 63.919 63.919 63.549 0.370 RESID 124 (S): H 7.446 7.446 7.432 0.014 RESID 125 (F): N 120.535 120.535 119.904 0.631 RESID 125 (F): HA 4.525 4.525 4.378 0.147 RESID 125 (F): CA 58.152 58.152 59.770 -1.618 RESID 125 (F): CB 39.241 39.241 39.472 -0.231 RESID 125 (F): H 7.629 7.629 7.348 0.281 RESID 126 (I): N 120.901 120.901 118.078 2.823 RESID 126 (I): HA 3.994 3.994 4.502 -0.508 RESID 126 (I): CA 61.870 61.870 59.521 2.349 RESID 126 (I): CB 38.626 38.626 38.404 0.222 RESID 126 (I): H 7.917 7.917 8.242 -0.325 RESID 127 (Q): HA 4.187 4.187 4.560 -0.373 RESID 127 (Q): CA 56.224 56.224 54.632 1.592 RESID 127 (Q): CB 29.054 29.054 30.940 -1.886 RESID 127 (Q): H 8.264 8.264 8.167 0.097 RESID 128 (F): HA 4.685 4.685 4.821 -0.136 RESID 128 (F): CA 57.534 57.534 57.856 -0.322 RESID 128 (F): CB 39.673 39.673 41.609 -1.936 RESID 128 (F): H 8.071 8.071 8.631 -0.560 RESID 129 (K): HA 4.188 4.188 4.573 -0.385 RESID 129 (K): CA 56.604 56.604 56.153 0.451 RESID 129 (K): CB 32.936 32.936 33.640 -0.704 RESID 129 (K): H 8.072 8.072 8.550 -0.478 RESID 130 (D): N 121.605 121.605 122.840 -1.235 RESID 130 (D): HA 4.458 4.458 4.623 -0.165 RESID 130 (D): CA 54.723 54.723 54.913 -0.190 RESID 130 (D): CB 40.968 40.968 39.495 1.473 RESID 130 (D): H 8.335 8.335 8.150 0.185 RESID 131 (G): N 108.666 108.666 111.716 -3.050 RESID 131 (G): CA 45.471 45.471 45.164 0.307 RESID 131 (G): H 8.197 8.197 8.414 -0.217 RESID 132 (A): N 123.461 123.461 122.422 1.039 RESID 132 (A): HA 4.279 4.279 4.829 -0.550 RESID 132 (A): CA 52.339 52.339 51.164 1.175 RESID 132 (A): CB 19.520 19.520 21.397 -1.877 RESID 132 (A): H 7.984 7.984 7.302 0.682 RESID 133 (V): N 118.946 118.946 117.254 1.692 RESID 133 (V): HA 3.983 3.983 4.587 -0.604 RESID 133 (V): CA 62.233 62.233 61.269 0.964 RESID 133 (V): CB 32.664 32.664 33.285 -0.620 RESID 133 (V): H 7.983 7.983 8.267 -0.284 RESID 134 (L): N 125.915 125.915 124.098 1.817 RESID 134 (L): HA 4.307 4.307 4.603 -0.296 RESID 134 (L): CA 54.774 54.774 54.199 0.575 RESID 134 (L): CB 42.328 42.328 40.473 1.855 RESID 134 (L): H 8.217 8.217 8.621 -0.404 RESID 135 (S): N 117.832 117.832 119.057 -1.225 RESID 135 (S): HA 4.667 4.667 4.586 0.081 RESID 135 (S): CA 56.095 56.095 57.359 -1.264 RESID 135 (S): CB 63.549 63.549 63.379 0.170 RESID 135 (S): H 8.173 8.173 7.958 0.215 RESID 136 (P): HA 4.355 4.355 4.455 -0.100 RESID 136 (P): CA 63.091 63.091 63.117 -0.026 RESID 136 (P): CB 31.996 31.996 30.696 1.300 RESID 137 (L): N 121.777 121.777 123.717 -1.940 RESID 137 (L): HA 4.271 4.271 4.658 -0.387 RESID 137 (L): CA 55.050 55.050 54.378 0.672 RESID 137 (L): CB 42.372 42.372 43.709 -1.337 RESID 137 (L): H 8.120 8.120 8.109 0.011 RESID 139 (P): HA 4.315 4.315 4.508 -0.193 RESID 139 (P): CA 63.811 63.811 62.693 1.118 RESID 139 (P): CB 32.027 32.027 29.928 2.099 N HA C CA CB H RESID 60 (P): ----- -0.238 ----- 0.448 1.329 ----- RESID 61 (Q): ----- -0.188 ----- 0.920 -0.093 ----- RESID 64 (N): -4.979 -0.163 ----- -0.676 -1.618 -0.246 RESID 65 (T): -0.458 -0.377 ----- -0.099 -0.850 -0.898 RESID 66 (V): 1.783 -0.882 ----- 1.162 1.703 -0.660 RESID 67 (A): -0.514 -0.092 ----- -0.183 -0.280 -0.109 RESID 68 (M): -0.822 -0.166 ----- 1.134 1.551 0.566 RESID 69 (L): 0.977 0.055 ----- -0.132 -0.785 -0.575 RESID 70 (N): -0.070 0.064 ----- -0.916 0.003 0.152 RESID 71 (E): -2.205 -0.208 ----- 0.099 -0.229 -0.405 RESID 72 (L): 0.406 0.028 ----- -0.050 0.798 0.109 RESID 73 (R): 5.046 0.038 ----- -0.341 -0.551 0.198 RESID 74 (H): 2.488 -0.148 ----- 1.561 -1.169 0.382 RESID 75 (G): 3.065 ----- ----- 1.262 ----- -0.457 RESID 76 (L): 2.292 -0.200 ----- 1.557 1.479 0.339 RESID 77 (I): -2.046 0.137 ----- -1.395 2.238 0.434 RESID 78 (Y): -1.927 0.389 ----- -1.117 0.603 0.242 RESID 79 (K): 1.406 ----- ----- ----- 0.672 0.217 RESID 80 (L): -4.256 -0.147 ----- -0.312 -0.794 -0.284 RESID 81 (E): 3.856 -0.192 ----- 0.787 ----- -0.204 RESID 82 (S): -6.433 -0.157 ----- 0.055 -1.147 -0.041 RESID 83 (Q): ----- -0.011 ----- -0.308 -0.860 ----- RESID 84 (T): 0.009 -0.023 ----- -0.532 -0.437 -0.065 RESID 85 (G): -0.774 ----- ----- -0.567 ----- -0.018 RESID 86 (P): ----- -0.247 ----- 0.357 -0.704 ----- RESID 87 (V): ----- -0.360 ----- 0.684 -0.186 ----- RESID 88 (H): 3.861 0.019 ----- -1.400 0.798 -0.062 RESID 89 (A): 1.315 -0.007 ----- 0.226 -0.724 -0.052 RESID 90 (P): ----- -0.062 ----- 0.592 0.137 ----- RESID 91 (L): -4.251 -0.892 ----- -0.274 -0.541 0.255 RESID 92 (F): 0.391 -0.034 ----- 1.360 -1.284 -0.564 RESID 93 (T): -4.189 0.173 ----- 0.159 0.985 -0.628 RESID 94 (I): 0.337 0.611 ----- -1.627 1.243 0.045 RESID 95 (S): -3.972 0.555 ----- -1.276 3.566 0.380 RESID 96 (V): -7.988 -0.438 ----- -0.302 0.580 -0.349 RESID 97 (E): -1.435 0.036 ----- -0.255 -0.260 -0.535 RESID 98 (V): -0.864 -0.210 ----- -0.017 0.120 -0.190 RESID 99 (D): 2.711 -0.058 ----- -0.571 -1.585 -0.104 RESID 100 (G): -0.160 ----- ----- 0.378 ----- 0.059 RESID 101 (Q): -1.385 0.070 ----- -0.689 1.457 -0.502 RESID 102 (K): -2.966 -0.357 ----- 1.258 0.887 -0.127 RESID 103 (Y): -0.926 0.064 ----- 0.982 -0.126 -0.506 RESID 104 (L): -2.044 0.146 ----- 0.473 -0.011 -0.135 RESID 105 (G): -5.881 ----- ----- -0.824 ----- -0.048 RESID 106 (Q): -4.653 0.358 ----- -0.758 2.175 -0.996 RESID 107 (G): -6.086 ----- ----- 2.186 ----- -0.645 RESID 108 (R): 0.555 -0.205 ----- 0.999 -0.182 0.299 RESID 109 (S): -1.851 1.125 ----- -1.104 0.218 0.097 RESID 110 (K): 0.446 -0.526 ----- -0.502 -0.862 0.494 RESID 111 (K): -1.903 -0.230 ----- 0.017 0.489 -0.011 RESID 112 (V): -1.041 -0.038 ----- 0.575 0.636 -0.479 RESID 113 (A): 0.175 -0.348 ----- 0.166 -0.140 -0.593 RESID 114 (R): -1.804 -0.327 ----- 0.930 0.464 0.120 RESID 115 (I): -0.913 -0.223 ----- -0.705 -0.073 -0.839 RESID 116 (E): 0.342 0.285 ----- -1.460 0.051 -0.143 RESID 117 (A): 4.659 -0.333 ----- 0.332 -0.870 0.248 RESID 118 (A): -2.655 -0.192 ----- -0.039 -0.983 0.064 RESID 119 (A): -1.344 -0.193 ----- 0.129 0.232 -0.283 RESID 120 (T): 1.213 -0.253 ----- -0.079 -0.233 0.676 RESID 121 (A): 1.239 0.329 ----- 0.520 1.263 0.557 RESID 122 (L): 0.336 -0.320 ----- 0.192 0.441 0.169 RESID 123 (R): 0.029 -0.360 ----- 0.505 0.549 -0.290 RESID 124 (S): -0.063 -0.030 ----- 0.286 0.370 0.014 RESID 125 (F): 0.631 0.147 ----- -1.618 -0.231 0.281 RESID 126 (I): 2.823 -0.508 ----- 2.349 0.222 -0.325 RESID 127 (Q): ----- -0.373 ----- 1.592 -1.886 0.097 RESID 128 (F): ----- -0.136 ----- -0.322 -1.936 -0.560 RESID 129 (K): ----- -0.385 ----- 0.451 -0.704 -0.478 RESID 130 (D): -1.235 -0.165 ----- -0.190 1.473 0.185 RESID 131 (G): -3.050 ----- ----- 0.307 ----- -0.217 RESID 132 (A): 1.039 -0.550 ----- 1.175 -1.877 0.682 RESID 133 (V): 1.692 -0.604 ----- 0.964 -0.620 -0.284 RESID 134 (L): 1.817 -0.296 ----- 0.575 1.855 -0.404 RESID 135 (S): -1.225 0.081 ----- -1.264 0.170 0.215 RESID 136 (P): ----- -0.100 ----- -0.026 1.300 ----- RESID 137 (L): -1.940 -0.387 ----- 0.672 -1.337 0.011 RESID 139 (P): ----- -0.193 ----- 1.118 2.099 ----- DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 66 Average Difference: 0.657 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 83 Average Difference: 0.101 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 77 Average Difference: -0.090 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 71 Average Difference: -0.124 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 69 Average Difference: 0.097 +/- 0.384 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.290 0.083 RESID 59 (I): CA 58.391 58.391 58.548 -0.157 RESID 59 (I): CB 38.566 38.566 37.858 0.708 RESID 60 (P): HA 4.361 4.361 4.356 0.005 RESID 60 (P): CA 63.120 63.120 62.662 0.458 RESID 60 (P): CB 32.137 32.137 32.346 -0.209 RESID 61 (Q): HA 4.468 4.468 4.688 -0.220 RESID 61 (Q): CA 53.462 53.462 53.443 0.019 RESID 61 (Q): CB 29.070 29.070 28.841 0.229 RESID 64 (N): N 112.666 112.666 122.310 -9.644 RESID 64 (N): HA 4.695 4.695 4.859 -0.164 RESID 64 (N): CA 51.708 51.708 52.519 -0.811 RESID 64 (N): CB 38.534 38.534 40.872 -2.338 RESID 64 (N): H 7.530 7.530 8.318 -0.788 RESID 65 (T): N 112.254 112.254 111.015 1.239 RESID 65 (T): HA 3.693 3.693 4.149 -0.456 RESID 65 (T): CA 65.032 65.032 64.648 0.384 RESID 65 (T): CB 67.649 67.649 68.890 -1.241 RESID 65 (T): H 7.961 7.961 8.621 -0.660 RESID 66 (V): N 122.266 122.266 117.482 4.784 RESID 66 (V): HA 3.391 3.391 4.205 -0.815 RESID 66 (V): CA 65.741 65.741 64.540 1.201 RESID 66 (V): CB 31.830 31.830 31.394 0.436 RESID 66 (V): H 7.051 7.051 7.833 -0.782 RESID 67 (A): N 122.426 122.426 122.606 -0.180 RESID 67 (A): HA 4.050 4.050 4.054 -0.004 RESID 67 (A): CA 54.676 54.676 54.783 -0.107 RESID 67 (A): CB 18.280 18.280 18.560 -0.280 RESID 67 (A): H 7.571 7.571 7.364 0.207 RESID 68 (M): N 117.336 117.336 117.692 -0.356 RESID 68 (M): HA 3.951 3.951 4.072 -0.121 RESID 68 (M): CA 58.956 58.956 57.802 1.154 RESID 68 (M): CB 33.342 33.342 31.659 1.683 RESID 68 (M): H 8.052 8.052 7.476 0.576 RESID 69 (L): N 120.553 120.553 118.921 1.632 RESID 69 (L): HA 3.979 3.979 3.887 0.092 RESID 69 (L): CA 57.932 57.932 58.016 -0.084 RESID 69 (L): CB 40.890 40.890 41.610 -0.720 RESID 69 (L): H 8.300 8.300 8.554 -0.254 RESID 70 (N): N 116.388 116.388 114.961 1.427 RESID 70 (N): HA 4.609 4.609 4.496 0.113 RESID 70 (N): CA 54.817 54.817 55.871 -1.054 RESID 70 (N): CB 38.505 38.505 38.457 0.048 RESID 70 (N): H 7.953 7.953 7.628 0.325 RESID 71 (E): N 115.648 115.648 117.742 -2.094 RESID 71 (E): HA 4.039 4.039 4.218 -0.179 RESID 71 (E): CA 57.909 57.909 57.584 0.326 RESID 71 (E): CB 29.791 29.791 29.587 0.204 RESID 71 (E): H 7.299 7.299 7.558 -0.259 RESID 72 (L): N 118.197 118.197 118.191 0.006 RESID 72 (L): HA 4.158 4.158 4.204 -0.046 RESID 72 (L): CA 56.127 56.127 56.029 0.098 RESID 72 (L): CB 43.514 43.514 43.094 0.420 RESID 72 (L): H 7.264 7.264 7.067 0.197 RESID 73 (R): N 120.223 120.223 117.309 2.914 RESID 73 (R): HA 4.490 4.490 4.319 0.171 RESID 73 (R): CA 53.213 53.213 54.140 -0.927 RESID 73 (R): CB 32.939 32.939 32.148 0.791 RESID 73 (R): H 8.130 8.130 8.055 0.075 RESID 74 (H): N 120.786 120.786 123.403 -2.617 RESID 74 (H): HA 4.698 4.698 4.765 -0.067 RESID 74 (H): CA 55.596 55.596 55.095 0.501 RESID 74 (H): CB 30.711 30.711 30.885 -0.174 RESID 74 (H): H 8.384 8.384 8.179 0.205 RESID 75 (G): N 110.040 110.040 106.609 3.431 RESID 75 (G): CA 46.436 46.436 45.038 1.398 RESID 75 (G): H 8.443 8.443 8.920 -0.477 RESID 76 (L): N 119.337 119.337 116.751 2.586 RESID 76 (L): HA 4.167 4.167 5.210 -1.043 RESID 76 (L): CA 55.160 55.160 53.090 2.070 RESID 76 (L): CB 41.859 41.859 41.806 0.053 RESID 76 (L): H 8.004 8.004 7.556 0.448 RESID 77 (I): N 121.552 121.552 124.520 -2.968 RESID 77 (I): HA 4.211 4.211 4.263 -0.052 RESID 77 (I): CA 59.758 59.758 60.866 -1.108 RESID 77 (I): CB 39.896 39.896 38.283 1.613 RESID 77 (I): H 8.219 8.219 7.768 0.451 RESID 78 (Y): N 127.812 127.812 129.565 -1.753 RESID 78 (Y): HA 5.079 5.079 4.970 0.109 RESID 78 (Y): CA 56.890 56.890 57.728 -0.839 RESID 78 (Y): CB 38.574 38.574 39.367 -0.792 RESID 78 (Y): H 8.660 8.660 8.648 0.012 RESID 79 (K): N 125.857 125.857 123.776 2.081 RESID 79 (K): CB 35.505 35.505 36.002 -0.497 RESID 79 (K): H 9.271 9.271 9.114 0.157 RESID 80 (L): N 125.551 125.551 128.270 -2.719 RESID 80 (L): HA 4.441 4.441 4.729 -0.288 RESID 80 (L): CA 55.114 55.114 54.839 0.275 RESID 80 (L): CB 41.248 41.248 41.776 -0.528 RESID 80 (L): H 8.721 8.721 9.027 -0.306 RESID 81 (E): N 130.089 130.089 125.526 4.563 RESID 81 (E): HA 4.251 4.251 4.436 -0.185 RESID 81 (E): CA 57.379 57.379 57.002 0.377 RESID 81 (E): H 9.050 9.050 9.011 0.039 RESID 82 (S): N 107.868 107.868 114.327 -6.459 RESID 82 (S): HA 4.488 4.488 4.663 -0.175 RESID 82 (S): CA 57.958 57.958 57.666 0.292 RESID 82 (S): CB 64.920 64.920 66.100 -1.180 RESID 82 (S): H 7.612 7.612 7.687 -0.075 RESID 83 (Q): HA 4.868 4.868 4.745 0.123 RESID 83 (Q): CA 55.060 55.060 55.323 -0.263 RESID 83 (Q): CB 30.969 30.969 31.637 -0.668 RESID 84 (T): N 116.989 116.989 117.810 -0.821 RESID 84 (T): HA 4.667 4.667 4.731 -0.064 RESID 84 (T): CA 59.866 59.866 60.481 -0.615 RESID 84 (T): CB 71.445 71.445 71.976 -0.531 RESID 84 (T): H 8.478 8.478 8.876 -0.398 RESID 85 (G): N 107.727 107.727 109.079 -1.352 RESID 85 (G): CA 43.945 43.945 44.477 -0.532 RESID 85 (G): H 8.222 8.222 8.104 0.118 RESID 86 (P): HA 4.396 4.396 4.655 -0.259 RESID 86 (P): CA 62.094 62.094 61.737 0.357 RESID 86 (P): CB 32.248 32.248 32.927 -0.679 RESID 87 (V): HA 3.575 3.575 3.917 -0.342 RESID 87 (V): CA 65.301 65.301 64.099 1.202 RESID 87 (V): CB 31.626 31.626 31.649 -0.023 RESID 88 (H): N 121.893 121.893 118.272 3.621 RESID 88 (H): HA 4.546 4.546 4.611 -0.065 RESID 88 (H): CA 56.088 56.088 57.369 -1.281 RESID 88 (H): CB 30.488 30.488 30.274 0.214 RESID 88 (H): H 8.350 8.350 8.232 0.118 RESID 89 (A): N 124.247 124.247 122.711 1.536 RESID 89 (A): HA 4.513 4.513 4.653 -0.140 RESID 89 (A): CA 50.759 50.759 49.780 0.979 RESID 89 (A): CB 18.473 18.473 19.514 -1.041 RESID 89 (A): H 7.248 7.248 7.535 -0.287 RESID 90 (P): HA 4.316 4.316 4.516 -0.200 RESID 90 (P): CA 62.981 62.981 62.668 0.313 RESID 90 (P): CB 32.934 32.934 32.453 0.481 RESID 91 (L): N 119.038 119.038 123.354 -4.316 RESID 91 (L): HA 4.394 4.394 5.309 -0.915 RESID 91 (L): CA 53.586 53.586 53.871 -0.285 RESID 91 (L): CB 44.063 44.063 44.570 -0.507 RESID 91 (L): H 8.351 8.351 8.204 0.147 RESID 92 (F): N 126.372 126.372 125.591 0.781 RESID 92 (F): HA 4.876 4.876 4.913 -0.037 RESID 92 (F): CA 57.788 57.788 56.369 1.419 RESID 92 (F): CB 40.971 40.971 42.443 -1.472 RESID 92 (F): H 9.079 9.079 9.715 -0.636 RESID 93 (T): N 117.069 117.069 120.530 -3.461 RESID 93 (T): HA 5.264 5.264 5.019 0.245 RESID 93 (T): CA 62.174 62.174 62.115 0.059 RESID 93 (T): CB 69.926 69.926 69.151 0.775 RESID 93 (T): H 8.607 8.607 9.152 -0.545 RESID 94 (I): N 130.160 130.160 128.727 1.433 RESID 94 (I): HA 5.190 5.190 4.938 0.252 RESID 94 (I): CA 57.756 57.756 59.384 -1.628 RESID 94 (I): CB 40.495 40.495 38.911 1.584 RESID 94 (I): H 9.322 9.322 9.214 0.108 RESID 95 (S): N 119.865 119.865 123.307 -3.442 RESID 95 (S): HA 5.880 5.880 5.415 0.465 RESID 95 (S): CA 54.841 54.841 57.018 -2.177 RESID 95 (S): CB 67.727 67.727 64.675 3.051 RESID 95 (S): H 9.673 9.673 9.350 0.323 RESID 96 (V): N 118.215 118.215 124.156 -5.941 RESID 96 (V): HA 4.568 4.568 5.021 -0.453 RESID 96 (V): CA 59.809 59.809 59.112 0.697 RESID 96 (V): CB 35.493 35.493 34.594 0.898 RESID 96 (V): H 8.877 8.877 9.043 -0.166 RESID 97 (E): N 128.740 128.740 129.923 -1.183 RESID 97 (E): HA 5.192 5.192 5.203 -0.011 RESID 97 (E): CA 54.513 54.513 54.901 -0.388 RESID 97 (E): CB 31.012 31.012 31.648 -0.636 RESID 97 (E): H 7.845 7.845 8.287 -0.442 RESID 98 (V): N 125.354 125.354 127.715 -2.361 RESID 98 (V): HA 4.208 4.208 4.444 -0.236 RESID 98 (V): CA 61.218 61.218 61.017 0.201 RESID 98 (V): CB 34.395 34.395 33.293 1.102 RESID 98 (V): H 8.995 8.995 9.289 -0.294 RESID 99 (D): N 129.856 129.856 126.654 3.202 RESID 99 (D): HA 4.228 4.228 4.296 -0.068 RESID 99 (D): CA 55.141 55.141 55.657 -0.516 RESID 99 (D): CB 39.108 39.108 40.816 -1.708 RESID 99 (D): H 9.451 9.451 9.499 -0.048 RESID 100 (G): N 103.064 103.064 103.518 -0.454 RESID 100 (G): CA 45.400 45.400 44.749 0.651 RESID 100 (G): H 8.645 8.645 8.441 0.204 RESID 101 (Q): N 119.911 119.911 121.850 -1.939 RESID 101 (Q): HA 4.412 4.412 4.193 0.219 RESID 101 (Q): CA 53.539 53.539 54.936 -1.397 RESID 101 (Q): CB 31.147 31.147 29.626 1.521 RESID 101 (Q): H 7.647 7.647 7.830 -0.183 RESID 102 (K): N 122.685 122.685 126.682 -3.997 RESID 102 (K): HA 4.456 4.456 4.642 -0.186 RESID 102 (K): CA 56.222 56.222 55.162 1.060 RESID 102 (K): CB 34.054 34.054 32.658 1.396 RESID 102 (K): H 8.211 8.211 8.299 -0.088 RESID 103 (Y): N 125.300 125.300 126.269 -0.969 RESID 103 (Y): HA 4.625 4.625 4.549 0.076 RESID 103 (Y): CA 57.718 57.718 56.790 0.928 RESID 103 (Y): CB 40.248 40.248 40.831 -0.583 RESID 103 (Y): H 8.806 8.806 9.374 -0.568 RESID 104 (L): N 121.590 121.590 120.905 0.685 RESID 104 (L): HA 5.330 5.330 5.249 0.081 RESID 104 (L): CA 54.086 54.086 53.766 0.320 RESID 104 (L): CB 45.352 45.352 46.734 -1.382 RESID 104 (L): H 8.521 8.521 8.562 -0.041 RESID 105 (G): N 107.496 107.496 109.963 -2.467 RESID 105 (G): CA 44.243 44.243 45.194 -0.952 RESID 105 (G): H 9.071 9.071 8.895 0.176 RESID 106 (Q): N 118.792 118.792 123.702 -4.910 RESID 106 (Q): HA 6.052 6.052 5.676 0.376 RESID 106 (Q): CA 53.454 53.454 54.135 -0.681 RESID 106 (Q): CB 33.812 33.812 32.000 1.812 RESID 106 (Q): H 8.423 8.423 8.559 -0.136 RESID 107 (G): N 103.848 103.848 110.489 -6.641 RESID 107 (G): CA 45.456 45.456 44.433 1.023 RESID 107 (G): H 8.378 8.378 8.862 -0.484 RESID 108 (R): N 118.986 118.986 118.008 0.978 RESID 108 (R): HA 4.772 4.772 5.002 -0.230 RESID 108 (R): CA 56.495 56.495 55.668 0.827 RESID 108 (R): CB 29.601 29.601 30.478 -0.877 RESID 108 (R): H 9.003 9.003 8.585 0.418 RESID 109 (S): N 110.100 110.100 110.899 -0.799 RESID 109 (S): HA 4.560 4.560 3.481 1.079 RESID 109 (S): CA 55.715 55.715 56.760 -1.045 RESID 109 (S): CB 66.321 66.321 66.065 0.256 RESID 109 (S): H 7.488 7.488 7.192 0.296 RESID 110 (K): N 123.195 123.195 121.973 1.222 RESID 110 (K): HA 3.260 3.260 3.798 -0.538 RESID 110 (K): CA 60.516 60.516 60.687 -0.171 RESID 110 (K): CB 31.386 31.386 32.191 -0.805 RESID 110 (K): H 8.591 8.591 8.092 0.499 RESID 111 (K): N 117.995 117.995 120.859 -2.864 RESID 111 (K): HA 3.710 3.710 4.002 -0.292 RESID 111 (K): CA 59.755 59.755 59.570 0.185 RESID 111 (K): CB 32.413 32.413 31.855 0.558 RESID 111 (K): H 8.041 8.041 7.850 0.191 RESID 112 (V): N 117.800 117.800 118.622 -0.822 RESID 112 (V): HA 3.577 3.577 3.663 -0.086 RESID 112 (V): CA 66.038 66.038 66.058 -0.020 RESID 112 (V): CB 32.084 32.084 31.491 0.593 RESID 112 (V): H 7.336 7.336 7.793 -0.457 RESID 113 (A): N 121.915 121.915 122.609 -0.694 RESID 113 (A): HA 3.643 3.643 4.065 -0.422 RESID 113 (A): CA 55.665 55.665 55.518 0.147 RESID 113 (A): CB 18.194 18.194 18.439 -0.246 RESID 113 (A): H 7.863 7.863 8.573 -0.710 RESID 114 (R): N 117.110 117.110 118.935 -1.825 RESID 114 (R): HA 3.678 3.678 4.058 -0.380 RESID 114 (R): CA 60.340 60.340 59.376 0.964 RESID 114 (R): CB 30.525 30.525 30.070 0.456 RESID 114 (R): H 7.996 7.996 7.832 0.164 RESID 115 (I): N 119.448 119.448 120.531 -1.083 RESID 115 (I): HA 3.541 3.541 3.738 -0.197 RESID 115 (I): CA 64.389 64.389 65.127 -0.738 RESID 115 (I): CB 37.890 37.890 37.974 -0.084 RESID 115 (I): H 7.359 7.359 7.710 -0.351 RESID 116 (E): N 120.002 120.002 119.091 0.911 RESID 116 (E): HA 4.226 4.226 3.972 0.254 RESID 116 (E): CA 58.472 58.472 59.803 -1.331 RESID 116 (E): CB 29.371 29.371 29.127 0.244 RESID 116 (E): H 8.441 8.441 8.626 -0.185 RESID 117 (A): N 126.793 126.793 121.867 4.926 RESID 117 (A): HA 3.816 3.816 4.424 -0.608 RESID 117 (A): CA 55.569 55.569 54.944 0.625 RESID 117 (A): CB 17.593 17.593 18.607 -1.014 RESID 117 (A): H 8.488 8.488 8.293 0.195 RESID 118 (A): N 118.014 118.014 120.469 -2.455 RESID 118 (A): HA 3.929 3.929 4.140 -0.211 RESID 118 (A): CA 54.789 54.789 54.645 0.144 RESID 118 (A): CB 17.480 17.480 18.424 -0.944 RESID 118 (A): H 8.215 8.215 7.879 0.336 RESID 119 (A): N 119.217 119.217 121.208 -1.991 RESID 119 (A): HA 3.851 3.851 4.022 -0.171 RESID 119 (A): CA 55.400 55.400 55.397 0.003 RESID 119 (A): CB 18.510 18.510 18.207 0.303 RESID 119 (A): H 8.289 8.289 8.374 -0.085 RESID 120 (T): N 116.263 116.263 115.116 1.147 RESID 120 (T): HA 3.734 3.734 3.926 -0.192 RESID 120 (T): CA 66.564 66.564 66.906 -0.342 RESID 120 (T): CB 68.361 68.361 68.554 -0.193 RESID 120 (T): H 8.190 8.190 7.627 0.563 RESID 121 (A): N 125.118 125.118 123.572 1.546 RESID 121 (A): HA 2.482 2.482 2.710 -0.228 RESID 121 (A): CA 54.697 54.697 54.304 0.393 RESID 121 (A): CB 18.985 18.985 17.677 1.308 RESID 121 (A): H 7.865 7.865 7.253 0.612 RESID 122 (L): N 118.442 118.442 118.378 0.064 RESID 122 (L): HA 3.724 3.724 4.074 -0.350 RESID 122 (L): CA 57.918 57.918 57.866 0.052 RESID 122 (L): CB 42.013 42.013 41.610 0.403 RESID 122 (L): H 8.483 8.483 8.408 0.075 RESID 123 (R): N 116.297 116.297 116.493 -0.196 RESID 123 (R): HA 4.044 4.044 4.570 -0.526 RESID 123 (R): CA 58.671 58.671 58.179 0.492 RESID 123 (R): CB 30.166 30.166 29.738 0.429 RESID 123 (R): H 7.509 7.509 7.942 -0.433 RESID 124 (S): N 113.838 113.838 114.018 -0.180 RESID 124 (S): HA 4.275 4.275 4.317 -0.042 RESID 124 (S): CA 60.327 60.327 60.077 0.250 RESID 124 (S): CB 63.919 63.919 63.544 0.375 RESID 124 (S): H 7.446 7.446 7.663 -0.217 RESID 125 (F): N 120.535 120.535 120.314 0.221 RESID 125 (F): HA 4.525 4.525 4.447 0.079 RESID 125 (F): CA 58.152 58.152 60.413 -2.261 RESID 125 (F): CB 39.241 39.241 39.897 -0.656 RESID 125 (F): H 7.629 7.629 7.319 0.310 RESID 126 (I): N 120.901 120.901 113.812 7.089 RESID 126 (I): HA 3.994 3.994 4.746 -0.752 RESID 126 (I): CA 61.870 61.870 59.290 2.580 RESID 126 (I): CB 38.626 38.626 41.604 -2.978 RESID 126 (I): H 7.917 7.917 8.671 -0.754 RESID 127 (Q): HA 4.187 4.187 4.752 -0.565 RESID 127 (Q): CA 56.224 56.224 54.891 1.333 RESID 127 (Q): CB 29.054 29.054 30.738 -1.684 RESID 127 (Q): H 8.264 8.264 8.325 -0.061 RESID 128 (F): HA 4.685 4.685 4.712 -0.027 RESID 128 (F): CA 57.534 57.534 57.507 0.027 RESID 128 (F): CB 39.673 39.673 40.379 -0.706 RESID 128 (F): H 8.071 8.071 8.752 -0.681 RESID 129 (K): HA 4.188 4.188 4.444 -0.256 RESID 129 (K): CA 56.604 56.604 56.321 0.283 RESID 129 (K): CB 32.936 32.936 32.396 0.540 RESID 129 (K): H 8.072 8.072 8.777 -0.705 RESID 130 (D): N 121.605 121.605 123.436 -1.831 RESID 130 (D): HA 4.458 4.458 4.691 -0.233 RESID 130 (D): CA 54.723 54.723 54.195 0.528 RESID 130 (D): CB 40.968 40.968 40.899 0.069 RESID 130 (D): H 8.335 8.335 8.660 -0.325 RESID 131 (G): N 108.666 108.666 111.048 -2.382 RESID 131 (G): CA 45.471 45.471 45.209 0.262 RESID 131 (G): H 8.197 8.197 8.490 -0.293 RESID 132 (A): N 123.461 123.461 123.408 0.053 RESID 132 (A): HA 4.279 4.279 4.564 -0.285 RESID 132 (A): CA 52.339 52.339 51.316 1.024 RESID 132 (A): CB 19.520 19.520 19.953 -0.433 RESID 132 (A): H 7.984 7.984 8.289 -0.305 RESID 133 (V): N 118.946 118.946 119.713 -0.767 RESID 133 (V): HA 3.983 3.983 3.772 0.211 RESID 133 (V): CA 62.233 62.233 62.864 -0.631 RESID 133 (V): CB 32.664 32.664 29.261 3.403 RESID 133 (V): H 7.983 7.983 8.669 -0.686 RESID 134 (L): N 125.915 125.915 120.748 5.167 RESID 134 (L): HA 4.307 4.307 4.544 -0.237 RESID 134 (L): CA 54.774 54.774 55.676 -0.902 RESID 134 (L): CB 42.328 42.328 42.272 0.056 RESID 134 (L): H 8.217 8.217 8.225 -0.008 RESID 135 (S): N 117.832 117.832 113.807 4.025 RESID 135 (S): HA 4.667 4.667 4.875 -0.208 RESID 135 (S): CA 56.095 56.095 55.008 1.087 RESID 135 (S): CB 63.549 63.549 63.898 -0.349 RESID 135 (S): H 8.173 8.173 7.788 0.385 RESID 136 (P): HA 4.355 4.355 4.621 -0.266 RESID 136 (P): CA 63.091 63.091 63.151 -0.060 RESID 136 (P): CB 31.996 31.996 30.450 1.546 RESID 137 (L): N 121.777 121.777 122.953 -1.176 RESID 137 (L): HA 4.271 4.271 4.311 -0.040 RESID 137 (L): CA 55.050 55.050 56.026 -0.976 RESID 137 (L): CB 42.372 42.372 42.656 -0.284 RESID 137 (L): H 8.120 8.120 8.309 -0.189 RESID 139 (P): HA 4.315 4.315 4.748 -0.433 RESID 139 (P): CA 63.811 63.811 62.400 1.411 RESID 139 (P): CB 32.027 32.027 32.748 -0.721 N HA C CA CB H RESID 60 (P): ----- 0.005 ----- 0.458 -0.209 ----- RESID 61 (Q): ----- -0.220 ----- 0.019 0.229 ----- RESID 64 (N): -9.644 -0.164 ----- -0.811 -2.338 -0.788 RESID 65 (T): 1.239 -0.456 ----- 0.384 -1.241 -0.660 RESID 66 (V): 4.784 -0.815 ----- 1.201 0.436 -0.782 RESID 67 (A): -0.180 -0.004 ----- -0.107 -0.280 0.207 RESID 68 (M): -0.356 -0.121 ----- 1.154 1.683 0.576 RESID 69 (L): 1.632 0.092 ----- -0.084 -0.720 -0.254 RESID 70 (N): 1.427 0.113 ----- -1.054 0.048 0.325 RESID 71 (E): -2.094 -0.179 ----- 0.326 0.204 -0.259 RESID 72 (L): 0.006 -0.046 ----- 0.098 0.420 0.197 RESID 73 (R): 2.914 0.171 ----- -0.927 0.791 0.075 RESID 74 (H): -2.617 -0.067 ----- 0.501 -0.174 0.205 RESID 75 (G): 3.431 ----- ----- 1.398 ----- -0.477 RESID 76 (L): 2.586 -1.043 ----- 2.070 0.053 0.448 RESID 77 (I): -2.968 -0.052 ----- -1.108 1.613 0.451 RESID 78 (Y): -1.753 0.109 ----- -0.839 -0.792 0.012 RESID 79 (K): 2.081 ----- ----- ----- -0.497 0.157 RESID 80 (L): -2.719 -0.288 ----- 0.275 -0.528 -0.306 RESID 81 (E): 4.563 -0.185 ----- 0.377 ----- 0.039 RESID 82 (S): -6.459 -0.175 ----- 0.292 -1.180 -0.075 RESID 83 (Q): ----- 0.123 ----- -0.263 -0.668 ----- RESID 84 (T): -0.821 -0.064 ----- -0.615 -0.531 -0.398 RESID 85 (G): -1.352 ----- ----- -0.532 ----- 0.118 RESID 86 (P): ----- -0.259 ----- 0.357 -0.679 ----- RESID 87 (V): ----- -0.342 ----- 1.202 -0.023 ----- RESID 88 (H): 3.621 -0.065 ----- -1.281 0.214 0.118 RESID 89 (A): 1.536 -0.140 ----- 0.979 -1.041 -0.287 RESID 90 (P): ----- -0.200 ----- 0.313 0.481 ----- RESID 91 (L): -4.316 -0.915 ----- -0.285 -0.507 0.147 RESID 92 (F): 0.781 -0.037 ----- 1.419 -1.472 -0.636 RESID 93 (T): -3.461 0.245 ----- 0.059 0.775 -0.545 RESID 94 (I): 1.433 0.252 ----- -1.628 1.584 0.108 RESID 95 (S): -3.442 0.465 ----- -2.177 3.051 0.323 RESID 96 (V): -5.941 -0.453 ----- 0.697 0.898 -0.166 RESID 97 (E): -1.183 -0.011 ----- -0.388 -0.636 -0.442 RESID 98 (V): -2.361 -0.236 ----- 0.201 1.102 -0.294 RESID 99 (D): 3.202 -0.068 ----- -0.516 -1.708 -0.048 RESID 100 (G): -0.454 ----- ----- 0.651 ----- 0.204 RESID 101 (Q): -1.939 0.219 ----- -1.397 1.521 -0.183 RESID 102 (K): -3.997 -0.186 ----- 1.060 1.396 -0.088 RESID 103 (Y): -0.969 0.076 ----- 0.928 -0.583 -0.568 RESID 104 (L): 0.685 0.081 ----- 0.320 -1.382 -0.041 RESID 105 (G): -2.467 ----- ----- -0.952 ----- 0.176 RESID 106 (Q): -4.910 0.376 ----- -0.681 1.812 -0.136 RESID 107 (G): -6.641 ----- ----- 1.023 ----- -0.484 RESID 108 (R): 0.978 -0.230 ----- 0.827 -0.877 0.418 RESID 109 (S): -0.799 1.079 ----- -1.045 0.256 0.296 RESID 110 (K): 1.222 -0.538 ----- -0.171 -0.805 0.499 RESID 111 (K): -2.864 -0.292 ----- 0.185 0.558 0.191 RESID 112 (V): -0.822 -0.086 ----- -0.020 0.593 -0.457 RESID 113 (A): -0.694 -0.422 ----- 0.147 -0.246 -0.710 RESID 114 (R): -1.825 -0.380 ----- 0.964 0.456 0.164 RESID 115 (I): -1.083 -0.197 ----- -0.738 -0.084 -0.351 RESID 116 (E): 0.911 0.254 ----- -1.331 0.244 -0.185 RESID 117 (A): 4.926 -0.608 ----- 0.625 -1.014 0.195 RESID 118 (A): -2.455 -0.211 ----- 0.144 -0.944 0.336 RESID 119 (A): -1.991 -0.171 ----- 0.003 0.303 -0.085 RESID 120 (T): 1.147 -0.192 ----- -0.342 -0.193 0.563 RESID 121 (A): 1.546 -0.228 ----- 0.393 1.308 0.612 RESID 122 (L): 0.064 -0.350 ----- 0.052 0.403 0.075 RESID 123 (R): -0.196 -0.526 ----- 0.492 0.429 -0.433 RESID 124 (S): -0.180 -0.042 ----- 0.250 0.375 -0.217 RESID 125 (F): 0.221 0.079 ----- -2.261 -0.656 0.310 RESID 126 (I): 7.089 -0.752 ----- 2.580 -2.978 -0.754 RESID 127 (Q): ----- -0.565 ----- 1.333 -1.684 -0.061 RESID 128 (F): ----- -0.027 ----- 0.027 -0.706 -0.681 RESID 129 (K): ----- -0.256 ----- 0.283 0.540 -0.705 RESID 130 (D): -1.831 -0.233 ----- 0.528 0.069 -0.325 RESID 131 (G): -2.382 ----- ----- 0.262 ----- -0.293 RESID 132 (A): 0.053 -0.285 ----- 1.024 -0.433 -0.305 RESID 133 (V): -0.767 0.211 ----- -0.631 3.403 -0.686 RESID 134 (L): 5.167 -0.237 ----- -0.902 0.056 -0.008 RESID 135 (S): 4.025 -0.208 ----- 1.087 -0.349 0.385 RESID 136 (P): ----- -0.266 ----- -0.060 1.546 ----- RESID 137 (L): -1.176 -0.040 ----- -0.976 -0.284 -0.189 RESID 139 (P): ----- -0.433 ----- 1.411 -0.721 ----- DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 66 Average Difference: 0.437 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 83 Average Difference: 0.134 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 77 Average Difference: -0.079 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 71 Average Difference: -0.006 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 69 Average Difference: 0.093 +/- 0.378 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.410 -0.037 RESID 59 (I): CA 58.391 58.391 59.140 -0.749 RESID 59 (I): CB 38.566 38.566 38.636 -0.070 RESID 60 (P): HA 4.361 4.361 4.462 -0.101 RESID 60 (P): CA 63.120 63.120 63.595 -0.475 RESID 60 (P): CB 32.137 32.137 32.487 -0.350 RESID 61 (Q): HA 4.468 4.468 4.792 -0.324 RESID 61 (Q): CA 53.462 53.462 53.077 0.385 RESID 61 (Q): CB 29.070 29.070 29.615 -0.545 RESID 64 (N): N 112.666 112.666 116.467 -3.801 RESID 64 (N): HA 4.695 4.695 4.760 -0.065 RESID 64 (N): CA 51.708 51.708 52.237 -0.529 RESID 64 (N): CB 38.534 38.534 40.031 -1.497 RESID 64 (N): H 7.530 7.530 7.904 -0.374 RESID 65 (T): N 112.254 112.254 112.792 -0.538 RESID 65 (T): HA 3.693 3.693 4.101 -0.408 RESID 65 (T): CA 65.032 65.032 64.670 0.362 RESID 65 (T): CB 67.649 67.649 69.072 -1.423 RESID 65 (T): H 7.961 7.961 8.484 -0.523 RESID 66 (V): N 122.266 122.266 122.824 -0.558 RESID 66 (V): HA 3.391 3.391 3.923 -0.532 RESID 66 (V): CA 65.741 65.741 66.192 -0.451 RESID 66 (V): CB 31.830 31.830 31.177 0.652 RESID 66 (V): H 7.051 7.051 7.993 -0.942 RESID 67 (A): N 122.426 122.426 121.376 1.050 RESID 67 (A): HA 4.050 4.050 4.002 0.048 RESID 67 (A): CA 54.676 54.676 54.990 -0.314 RESID 67 (A): CB 18.280 18.280 18.262 0.019 RESID 67 (A): H 7.571 7.571 7.600 -0.029 RESID 68 (M): N 117.336 117.336 117.679 -0.343 RESID 68 (M): HA 3.951 3.951 4.138 -0.187 RESID 68 (M): CA 58.956 58.956 57.814 1.142 RESID 68 (M): CB 33.342 33.342 31.817 1.524 RESID 68 (M): H 8.052 8.052 7.504 0.548 RESID 69 (L): N 120.553 120.553 119.504 1.049 RESID 69 (L): HA 3.979 3.979 3.986 -0.007 RESID 69 (L): CA 57.932 57.932 58.394 -0.462 RESID 69 (L): CB 40.890 40.890 41.726 -0.836 RESID 69 (L): H 8.300 8.300 8.657 -0.357 RESID 70 (N): N 116.388 116.388 113.516 2.872 RESID 70 (N): HA 4.609 4.609 4.513 0.096 RESID 70 (N): CA 54.817 54.817 55.731 -0.914 RESID 70 (N): CB 38.505 38.505 38.249 0.256 RESID 70 (N): H 7.953 7.953 7.746 0.207 RESID 71 (E): N 115.648 115.648 117.368 -1.720 RESID 71 (E): HA 4.039 4.039 4.265 -0.226 RESID 71 (E): CA 57.909 57.909 57.215 0.694 RESID 71 (E): CB 29.791 29.791 29.763 0.028 RESID 71 (E): H 7.299 7.299 7.774 -0.475 RESID 72 (L): N 118.197 118.197 118.109 0.088 RESID 72 (L): HA 4.158 4.158 4.353 -0.195 RESID 72 (L): CA 56.127 56.127 55.575 0.552 RESID 72 (L): CB 43.514 43.514 43.483 0.031 RESID 72 (L): H 7.264 7.264 7.331 -0.067 RESID 73 (R): N 120.223 120.223 118.116 2.107 RESID 73 (R): HA 4.490 4.490 4.391 0.099 RESID 73 (R): CA 53.213 53.213 54.103 -0.890 RESID 73 (R): CB 32.939 32.939 32.006 0.933 RESID 73 (R): H 8.130 8.130 8.024 0.106 RESID 74 (H): N 120.786 120.786 124.060 -3.274 RESID 74 (H): HA 4.698 4.698 4.725 -0.027 RESID 74 (H): CA 55.596 55.596 55.362 0.234 RESID 74 (H): CB 30.711 30.711 30.834 -0.123 RESID 74 (H): H 8.384 8.384 8.279 0.105 RESID 75 (G): N 110.040 110.040 107.200 2.840 RESID 75 (G): CA 46.436 46.436 44.877 1.559 RESID 75 (G): H 8.443 8.443 8.900 -0.457 RESID 76 (L): N 119.337 119.337 116.867 2.470 RESID 76 (L): HA 4.167 4.167 4.939 -0.772 RESID 76 (L): CA 55.160 55.160 52.900 2.260 RESID 76 (L): CB 41.859 41.859 41.915 -0.056 RESID 76 (L): H 8.004 8.004 7.552 0.452 RESID 77 (I): N 121.552 121.552 124.873 -3.321 RESID 77 (I): HA 4.211 4.211 4.356 -0.145 RESID 77 (I): CA 59.758 59.758 60.498 -0.740 RESID 77 (I): CB 39.896 39.896 39.101 0.795 RESID 77 (I): H 8.219 8.219 7.726 0.493 RESID 78 (Y): N 127.812 127.812 129.017 -1.205 RESID 78 (Y): HA 5.079 5.079 5.013 0.066 RESID 78 (Y): CA 56.890 56.890 57.555 -0.665 RESID 78 (Y): CB 38.574 38.574 39.552 -0.978 RESID 78 (Y): H 8.660 8.660 8.757 -0.097 RESID 79 (K): N 125.857 125.857 123.542 2.315 RESID 79 (K): CB 35.505 35.505 36.040 -0.535 RESID 79 (K): H 9.271 9.271 9.071 0.200 RESID 80 (L): N 125.551 125.551 127.627 -2.076 RESID 80 (L): HA 4.441 4.441 4.760 -0.319 RESID 80 (L): CA 55.114 55.114 54.727 0.387 RESID 80 (L): CB 41.248 41.248 41.851 -0.603 RESID 80 (L): H 8.721 8.721 8.886 -0.165 RESID 81 (E): N 130.089 130.089 126.221 3.868 RESID 81 (E): HA 4.251 4.251 4.419 -0.168 RESID 81 (E): CA 57.379 57.379 56.669 0.710 RESID 81 (E): H 9.050 9.050 9.185 -0.135 RESID 82 (S): N 107.868 107.868 114.448 -6.580 RESID 82 (S): HA 4.488 4.488 4.653 -0.165 RESID 82 (S): CA 57.958 57.958 57.845 0.113 RESID 82 (S): CB 64.920 64.920 66.020 -1.100 RESID 82 (S): H 7.612 7.612 7.663 -0.051 RESID 83 (Q): HA 4.868 4.868 5.066 -0.198 RESID 83 (Q): CA 55.060 55.060 54.441 0.619 RESID 83 (Q): CB 30.969 30.969 32.036 -1.067 RESID 84 (T): N 116.989 116.989 116.707 0.282 RESID 84 (T): HA 4.667 4.667 4.664 0.003 RESID 84 (T): CA 59.866 59.866 60.907 -1.041 RESID 84 (T): CB 71.445 71.445 71.694 -0.249 RESID 84 (T): H 8.478 8.478 8.901 -0.423 RESID 85 (G): N 107.727 107.727 109.095 -1.368 RESID 85 (G): CA 43.945 43.945 44.392 -0.447 RESID 85 (G): H 8.222 8.222 7.928 0.294 RESID 86 (P): HA 4.396 4.396 4.674 -0.278 RESID 86 (P): CA 62.094 62.094 62.024 0.070 RESID 86 (P): CB 32.248 32.248 32.594 -0.346 RESID 87 (V): HA 3.575 3.575 4.093 -0.517 RESID 87 (V): CA 65.301 65.301 63.534 1.767 RESID 87 (V): CB 31.626 31.626 31.761 -0.135 RESID 88 (H): N 121.893 121.893 118.408 3.485 RESID 88 (H): HA 4.546 4.546 4.712 -0.166 RESID 88 (H): CA 56.088 56.088 56.997 -0.909 RESID 88 (H): CB 30.488 30.488 30.614 -0.126 RESID 88 (H): H 8.350 8.350 8.241 0.109 RESID 89 (A): N 124.247 124.247 122.717 1.530 RESID 89 (A): HA 4.513 4.513 4.617 -0.104 RESID 89 (A): CA 50.759 50.759 50.206 0.553 RESID 89 (A): CB 18.473 18.473 19.599 -1.127 RESID 89 (A): H 7.248 7.248 7.405 -0.157 RESID 90 (P): HA 4.316 4.316 4.449 -0.133 RESID 90 (P): CA 62.981 62.981 62.255 0.726 RESID 90 (P): CB 32.934 32.934 32.761 0.173 RESID 91 (L): N 119.038 119.038 122.486 -3.448 RESID 91 (L): HA 4.394 4.394 5.146 -0.752 RESID 91 (L): CA 53.586 53.586 53.665 -0.079 RESID 91 (L): CB 44.063 44.063 43.694 0.368 RESID 91 (L): H 8.351 8.351 8.373 -0.022 RESID 92 (F): N 126.372 126.372 126.796 -0.424 RESID 92 (F): HA 4.876 4.876 4.877 -0.001 RESID 92 (F): CA 57.788 57.788 56.840 0.948 RESID 92 (F): CB 40.971 40.971 41.780 -0.809 RESID 92 (F): H 9.079 9.079 9.778 -0.699 RESID 93 (T): N 117.069 117.069 121.396 -4.327 RESID 93 (T): HA 5.264 5.264 5.020 0.244 RESID 93 (T): CA 62.174 62.174 62.165 0.009 RESID 93 (T): CB 69.926 69.926 69.225 0.701 RESID 93 (T): H 8.607 8.607 9.184 -0.577 RESID 94 (I): N 130.160 130.160 128.829 1.331 RESID 94 (I): HA 5.190 5.190 4.970 0.220 RESID 94 (I): CA 57.756 57.756 59.321 -1.565 RESID 94 (I): CB 40.495 40.495 39.219 1.276 RESID 94 (I): H 9.322 9.322 9.330 -0.008 RESID 95 (S): N 119.865 119.865 123.249 -3.384 RESID 95 (S): HA 5.880 5.880 5.502 0.378 RESID 95 (S): CA 54.841 54.841 56.924 -2.083 RESID 95 (S): CB 67.727 67.727 65.443 2.284 RESID 95 (S): H 9.673 9.673 9.426 0.247 RESID 96 (V): N 118.215 118.215 124.322 -6.107 RESID 96 (V): HA 4.568 4.568 5.157 -0.589 RESID 96 (V): CA 59.809 59.809 59.349 0.460 RESID 96 (V): CB 35.493 35.493 35.313 0.180 RESID 96 (V): H 8.877 8.877 9.007 -0.130 RESID 97 (E): N 128.740 128.740 130.292 -1.552 RESID 97 (E): HA 5.192 5.192 5.141 0.051 RESID 97 (E): CA 54.513 54.513 54.993 -0.480 RESID 97 (E): CB 31.012 31.012 30.924 0.088 RESID 97 (E): H 7.845 7.845 8.179 -0.334 RESID 98 (V): N 125.354 125.354 127.585 -2.231 RESID 98 (V): HA 4.208 4.208 4.574 -0.366 RESID 98 (V): CA 61.218 61.218 60.914 0.304 RESID 98 (V): CB 34.395 34.395 33.424 0.971 RESID 98 (V): H 8.995 8.995 9.154 -0.159 RESID 99 (D): N 129.856 129.856 125.906 3.950 RESID 99 (D): HA 4.228 4.228 4.223 0.005 RESID 99 (D): CA 55.141 55.141 56.242 -1.101 RESID 99 (D): CB 39.108 39.108 40.541 -1.433 RESID 99 (D): H 9.451 9.451 9.171 0.280 RESID 100 (G): N 103.064 103.064 105.605 -2.541 RESID 100 (G): CA 45.400 45.400 44.835 0.565 RESID 100 (G): H 8.645 8.645 7.790 0.855 RESID 101 (Q): N 119.911 119.911 121.445 -1.534 RESID 101 (Q): HA 4.412 4.412 4.278 0.134 RESID 101 (Q): CA 53.539 53.539 54.463 -0.924 RESID 101 (Q): CB 31.147 31.147 29.956 1.191 RESID 101 (Q): H 7.647 7.647 7.880 -0.233 RESID 102 (K): N 122.685 122.685 126.440 -3.755 RESID 102 (K): HA 4.456 4.456 4.526 -0.070 RESID 102 (K): CA 56.222 56.222 55.319 0.902 RESID 102 (K): CB 34.054 34.054 32.364 1.690 RESID 102 (K): H 8.211 8.211 8.356 -0.145 RESID 103 (Y): N 125.300 125.300 126.462 -1.162 RESID 103 (Y): HA 4.625 4.625 4.511 0.114 RESID 103 (Y): CA 57.718 57.718 56.997 0.721 RESID 103 (Y): CB 40.248 40.248 40.679 -0.431 RESID 103 (Y): H 8.806 8.806 9.274 -0.468 RESID 104 (L): N 121.590 121.590 121.190 0.400 RESID 104 (L): HA 5.330 5.330 5.183 0.147 RESID 104 (L): CA 54.086 54.086 53.985 0.101 RESID 104 (L): CB 45.352 45.352 46.638 -1.286 RESID 104 (L): H 8.521 8.521 8.539 -0.018 RESID 105 (G): N 107.496 107.496 111.013 -3.517 RESID 105 (G): CA 44.243 44.243 44.840 -0.597 RESID 105 (G): H 9.071 9.071 9.206 -0.135 RESID 106 (Q): N 118.792 118.792 122.308 -3.516 RESID 106 (Q): HA 6.052 6.052 5.613 0.439 RESID 106 (Q): CA 53.454 53.454 54.408 -0.954 RESID 106 (Q): CB 33.812 33.812 31.825 1.987 RESID 106 (Q): H 8.423 8.423 8.552 -0.129 RESID 107 (G): N 103.848 103.848 110.874 -7.026 RESID 107 (G): CA 45.456 45.456 44.573 0.883 RESID 107 (G): H 8.378 8.378 8.984 -0.606 RESID 108 (R): N 118.986 118.986 118.245 0.741 RESID 108 (R): HA 4.772 4.772 5.124 -0.352 RESID 108 (R): CA 56.495 56.495 56.112 0.383 RESID 108 (R): CB 29.601 29.601 30.738 -1.137 RESID 108 (R): H 9.003 9.003 8.595 0.408 RESID 109 (S): N 110.100 110.100 111.489 -1.389 RESID 109 (S): HA 4.560 4.560 3.822 0.738 RESID 109 (S): CA 55.715 55.715 56.883 -1.168 RESID 109 (S): CB 66.321 66.321 66.234 0.087 RESID 109 (S): H 7.488 7.488 7.271 0.217 RESID 110 (K): N 123.195 123.195 122.519 0.676 RESID 110 (K): HA 3.260 3.260 3.790 -0.530 RESID 110 (K): CA 60.516 60.516 60.173 0.343 RESID 110 (K): CB 31.386 31.386 32.099 -0.713 RESID 110 (K): H 8.591 8.591 8.099 0.492 RESID 111 (K): N 117.995 117.995 120.179 -2.184 RESID 111 (K): HA 3.710 3.710 4.027 -0.317 RESID 111 (K): CA 59.755 59.755 59.255 0.500 RESID 111 (K): CB 32.413 32.413 32.003 0.410 RESID 111 (K): H 8.041 8.041 7.972 0.069 RESID 112 (V): N 117.800 117.800 118.894 -1.094 RESID 112 (V): HA 3.577 3.577 3.524 0.053 RESID 112 (V): CA 66.038 66.038 65.920 0.118 RESID 112 (V): CB 32.084 32.084 31.492 0.592 RESID 112 (V): H 7.336 7.336 7.919 -0.583 RESID 113 (A): N 121.915 121.915 121.365 0.550 RESID 113 (A): HA 3.643 3.643 3.990 -0.347 RESID 113 (A): CA 55.665 55.665 55.435 0.230 RESID 113 (A): CB 18.194 18.194 18.374 -0.180 RESID 113 (A): H 7.863 7.863 8.386 -0.523 RESID 114 (R): N 117.110 117.110 119.169 -2.059 RESID 114 (R): HA 3.678 3.678 4.056 -0.378 RESID 114 (R): CA 60.340 60.340 59.361 0.979 RESID 114 (R): CB 30.525 30.525 30.117 0.408 RESID 114 (R): H 7.996 7.996 7.729 0.267 RESID 115 (I): N 119.448 119.448 120.497 -1.049 RESID 115 (I): HA 3.541 3.541 3.713 -0.172 RESID 115 (I): CA 64.389 64.389 65.254 -0.865 RESID 115 (I): CB 37.890 37.890 37.894 -0.004 RESID 115 (I): H 7.359 7.359 8.420 -1.061 RESID 116 (E): N 120.002 120.002 119.010 0.992 RESID 116 (E): HA 4.226 4.226 3.982 0.244 RESID 116 (E): CA 58.472 58.472 59.694 -1.222 RESID 116 (E): CB 29.371 29.371 29.014 0.357 RESID 116 (E): H 8.441 8.441 8.612 -0.171 RESID 117 (A): N 126.793 126.793 122.102 4.691 RESID 117 (A): HA 3.816 3.816 4.334 -0.518 RESID 117 (A): CA 55.569 55.569 55.012 0.557 RESID 117 (A): CB 17.593 17.593 18.510 -0.917 RESID 117 (A): H 8.488 8.488 8.235 0.253 RESID 118 (A): N 118.014 118.014 120.478 -2.464 RESID 118 (A): HA 3.929 3.929 4.118 -0.189 RESID 118 (A): CA 54.789 54.789 54.747 0.042 RESID 118 (A): CB 17.480 17.480 18.474 -0.994 RESID 118 (A): H 8.215 8.215 8.087 0.128 RESID 119 (A): N 119.217 119.217 121.193 -1.976 RESID 119 (A): HA 3.851 3.851 4.050 -0.199 RESID 119 (A): CA 55.400 55.400 55.401 -0.001 RESID 119 (A): CB 18.510 18.510 18.239 0.271 RESID 119 (A): H 8.289 8.289 8.452 -0.163 RESID 120 (T): N 116.263 116.263 115.015 1.248 RESID 120 (T): HA 3.734 3.734 3.951 -0.217 RESID 120 (T): CA 66.564 66.564 66.906 -0.342 RESID 120 (T): CB 68.361 68.361 68.556 -0.195 RESID 120 (T): H 8.190 8.190 7.774 0.416 RESID 121 (A): N 125.118 125.118 123.747 1.371 RESID 121 (A): HA 2.482 2.482 2.443 0.039 RESID 121 (A): CA 54.697 54.697 54.233 0.464 RESID 121 (A): CB 18.985 18.985 17.700 1.285 RESID 121 (A): H 7.865 7.865 7.236 0.629 RESID 122 (L): N 118.442 118.442 118.250 0.192 RESID 122 (L): HA 3.724 3.724 4.043 -0.319 RESID 122 (L): CA 57.918 57.918 57.781 0.137 RESID 122 (L): CB 42.013 42.013 41.752 0.261 RESID 122 (L): H 8.483 8.483 8.247 0.236 RESID 123 (R): N 116.297 116.297 115.324 0.973 RESID 123 (R): HA 4.044 4.044 4.486 -0.442 RESID 123 (R): CA 58.671 58.671 57.919 0.752 RESID 123 (R): CB 30.166 30.166 29.701 0.465 RESID 123 (R): H 7.509 7.509 8.023 -0.514 RESID 124 (S): N 113.838 113.838 113.951 -0.113 RESID 124 (S): HA 4.275 4.275 4.332 -0.057 RESID 124 (S): CA 60.327 60.327 59.910 0.417 RESID 124 (S): CB 63.919 63.919 63.205 0.714 RESID 124 (S): H 7.446 7.446 7.373 0.073 RESID 125 (F): N 120.535 120.535 119.596 0.939 RESID 125 (F): HA 4.525 4.525 4.384 0.141 RESID 125 (F): CA 58.152 58.152 59.757 -1.605 RESID 125 (F): CB 39.241 39.241 39.586 -0.345 RESID 125 (F): H 7.629 7.629 7.263 0.366 RESID 126 (I): N 120.901 120.901 116.444 4.457 RESID 126 (I): HA 3.994 3.994 4.470 -0.476 RESID 126 (I): CA 61.870 61.870 59.051 2.819 RESID 126 (I): CB 38.626 38.626 39.758 -1.132 RESID 126 (I): H 7.917 7.917 8.171 -0.254 RESID 127 (Q): HA 4.187 4.187 4.136 0.051 RESID 127 (Q): CA 56.224 56.224 55.259 0.965 RESID 127 (Q): CB 29.054 29.054 29.644 -0.590 RESID 127 (Q): H 8.264 8.264 8.302 -0.038 RESID 128 (F): HA 4.685 4.685 4.856 -0.171 RESID 128 (F): CA 57.534 57.534 58.722 -1.188 RESID 128 (F): CB 39.673 39.673 39.638 0.035 RESID 128 (F): H 8.071 8.071 8.407 -0.336 RESID 129 (K): HA 4.188 4.188 4.629 -0.441 RESID 129 (K): CA 56.604 56.604 55.549 1.055 RESID 129 (K): CB 32.936 32.936 33.010 -0.074 RESID 129 (K): H 8.072 8.072 7.655 0.417 RESID 130 (D): N 121.605 121.605 118.211 3.394 RESID 130 (D): HA 4.458 4.458 4.640 -0.182 RESID 130 (D): CA 54.723 54.723 53.938 0.785 RESID 130 (D): CB 40.968 40.968 40.937 0.031 RESID 130 (D): H 8.335 8.335 8.428 -0.093 RESID 131 (G): N 108.666 108.666 109.047 -0.381 RESID 131 (G): CA 45.471 45.471 44.312 1.159 RESID 131 (G): H 8.197 8.197 8.201 -0.004 RESID 132 (A): N 123.461 123.461 123.222 0.239 RESID 132 (A): HA 4.279 4.279 4.381 -0.102 RESID 132 (A): CA 52.339 52.339 51.446 0.893 RESID 132 (A): CB 19.520 19.520 19.543 -0.023 RESID 132 (A): H 7.984 7.984 7.717 0.267 RESID 133 (V): N 118.946 118.946 119.999 -1.053 RESID 133 (V): HA 3.983 3.983 3.932 0.051 RESID 133 (V): CA 62.233 62.233 62.781 -0.548 RESID 133 (V): CB 32.664 32.664 31.769 0.895 RESID 133 (V): H 7.983 7.983 8.129 -0.146 RESID 134 (L): N 125.915 125.915 129.917 -4.002 RESID 134 (L): HA 4.307 4.307 4.292 0.015 RESID 134 (L): CA 54.774 54.774 55.676 -0.902 RESID 134 (L): CB 42.328 42.328 41.291 1.037 RESID 134 (L): H 8.217 8.217 8.396 -0.179 RESID 135 (S): N 117.832 117.832 121.476 -3.644 RESID 135 (S): HA 4.667 4.667 4.895 -0.228 RESID 135 (S): CA 56.095 56.095 56.371 -0.276 RESID 135 (S): CB 63.549 63.549 64.521 -0.972 RESID 135 (S): H 8.173 8.173 8.246 -0.073 RESID 136 (P): HA 4.355 4.355 4.511 -0.156 RESID 136 (P): CA 63.091 63.091 63.461 -0.370 RESID 136 (P): CB 31.996 31.996 31.608 0.388 RESID 137 (L): N 121.777 121.777 121.811 -0.034 RESID 137 (L): HA 4.271 4.271 4.398 -0.127 RESID 137 (L): CA 55.050 55.050 54.937 0.113 RESID 137 (L): CB 42.372 42.372 40.671 1.701 RESID 137 (L): H 8.120 8.120 7.717 0.403 RESID 139 (P): HA 4.315 4.315 4.608 -0.293 RESID 139 (P): CA 63.811 63.811 62.972 0.839 RESID 139 (P): CB 32.027 32.027 32.181 -0.154 N HA C CA CB H RESID 60 (P): ----- -0.101 ----- -0.475 -0.350 ----- RESID 61 (Q): ----- -0.324 ----- 0.385 -0.545 ----- RESID 64 (N): -3.801 -0.065 ----- -0.529 -1.497 -0.374 RESID 65 (T): -0.538 -0.408 ----- 0.362 -1.423 -0.523 RESID 66 (V): -0.558 -0.532 ----- -0.451 0.652 -0.942 RESID 67 (A): 1.050 0.048 ----- -0.314 0.019 -0.029 RESID 68 (M): -0.343 -0.187 ----- 1.142 1.524 0.548 RESID 69 (L): 1.049 -0.007 ----- -0.462 -0.836 -0.357 RESID 70 (N): 2.872 0.096 ----- -0.914 0.256 0.207 RESID 71 (E): -1.720 -0.226 ----- 0.694 0.028 -0.475 RESID 72 (L): 0.088 -0.195 ----- 0.552 0.031 -0.067 RESID 73 (R): 2.107 0.099 ----- -0.890 0.933 0.106 RESID 74 (H): -3.274 -0.027 ----- 0.234 -0.123 0.105 RESID 75 (G): 2.840 ----- ----- 1.559 ----- -0.457 RESID 76 (L): 2.470 -0.772 ----- 2.260 -0.056 0.452 RESID 77 (I): -3.321 -0.145 ----- -0.740 0.795 0.493 RESID 78 (Y): -1.205 0.066 ----- -0.665 -0.978 -0.097 RESID 79 (K): 2.315 ----- ----- ----- -0.535 0.200 RESID 80 (L): -2.076 -0.319 ----- 0.387 -0.603 -0.165 RESID 81 (E): 3.868 -0.168 ----- 0.710 ----- -0.135 RESID 82 (S): -6.580 -0.165 ----- 0.113 -1.100 -0.051 RESID 83 (Q): ----- -0.198 ----- 0.619 -1.067 ----- RESID 84 (T): 0.282 0.003 ----- -1.041 -0.249 -0.423 RESID 85 (G): -1.368 ----- ----- -0.447 ----- 0.294 RESID 86 (P): ----- -0.278 ----- 0.070 -0.346 ----- RESID 87 (V): ----- -0.517 ----- 1.767 -0.135 ----- RESID 88 (H): 3.485 -0.166 ----- -0.909 -0.126 0.109 RESID 89 (A): 1.530 -0.104 ----- 0.553 -1.127 -0.157 RESID 90 (P): ----- -0.133 ----- 0.726 0.173 ----- RESID 91 (L): -3.448 -0.752 ----- -0.079 0.368 -0.022 RESID 92 (F): -0.424 -0.001 ----- 0.948 -0.809 -0.699 RESID 93 (T): -4.327 0.244 ----- 0.009 0.701 -0.577 RESID 94 (I): 1.331 0.220 ----- -1.565 1.276 -0.008 RESID 95 (S): -3.384 0.378 ----- -2.083 2.284 0.247 RESID 96 (V): -6.107 -0.589 ----- 0.460 0.180 -0.130 RESID 97 (E): -1.552 0.051 ----- -0.480 0.088 -0.334 RESID 98 (V): -2.231 -0.366 ----- 0.304 0.971 -0.159 RESID 99 (D): 3.950 0.005 ----- -1.101 -1.433 0.280 RESID 100 (G): -2.541 ----- ----- 0.565 ----- 0.855 RESID 101 (Q): -1.534 0.134 ----- -0.924 1.191 -0.233 RESID 102 (K): -3.755 -0.070 ----- 0.902 1.690 -0.145 RESID 103 (Y): -1.162 0.114 ----- 0.721 -0.431 -0.468 RESID 104 (L): 0.400 0.147 ----- 0.101 -1.286 -0.018 RESID 105 (G): -3.517 ----- ----- -0.597 ----- -0.135 RESID 106 (Q): -3.516 0.439 ----- -0.954 1.987 -0.129 RESID 107 (G): -7.026 ----- ----- 0.883 ----- -0.606 RESID 108 (R): 0.741 -0.352 ----- 0.383 -1.137 0.408 RESID 109 (S): -1.389 0.738 ----- -1.168 0.087 0.217 RESID 110 (K): 0.676 -0.530 ----- 0.343 -0.713 0.492 RESID 111 (K): -2.184 -0.317 ----- 0.500 0.410 0.069 RESID 112 (V): -1.094 0.053 ----- 0.118 0.592 -0.583 RESID 113 (A): 0.550 -0.347 ----- 0.230 -0.180 -0.523 RESID 114 (R): -2.059 -0.378 ----- 0.979 0.408 0.267 RESID 115 (I): -1.049 -0.172 ----- -0.865 -0.004 -1.061 RESID 116 (E): 0.992 0.244 ----- -1.222 0.357 -0.171 RESID 117 (A): 4.691 -0.518 ----- 0.557 -0.917 0.253 RESID 118 (A): -2.464 -0.189 ----- 0.042 -0.994 0.128 RESID 119 (A): -1.976 -0.199 ----- -0.001 0.271 -0.163 RESID 120 (T): 1.248 -0.217 ----- -0.342 -0.195 0.416 RESID 121 (A): 1.371 0.039 ----- 0.464 1.285 0.629 RESID 122 (L): 0.192 -0.319 ----- 0.137 0.261 0.236 RESID 123 (R): 0.973 -0.442 ----- 0.752 0.465 -0.514 RESID 124 (S): -0.113 -0.057 ----- 0.417 0.714 0.073 RESID 125 (F): 0.939 0.141 ----- -1.605 -0.345 0.366 RESID 126 (I): 4.457 -0.476 ----- 2.819 -1.132 -0.254 RESID 127 (Q): ----- 0.051 ----- 0.965 -0.590 -0.038 RESID 128 (F): ----- -0.171 ----- -1.188 0.035 -0.336 RESID 129 (K): ----- -0.441 ----- 1.055 -0.074 0.417 RESID 130 (D): 3.394 -0.182 ----- 0.785 0.031 -0.093 RESID 131 (G): -0.381 ----- ----- 1.159 ----- -0.004 RESID 132 (A): 0.239 -0.102 ----- 0.893 -0.023 0.267 RESID 133 (V): -1.053 0.051 ----- -0.548 0.895 -0.146 RESID 134 (L): -4.002 0.015 ----- -0.902 1.037 -0.179 RESID 135 (S): -3.644 -0.228 ----- -0.276 -0.972 -0.073 RESID 136 (P): ----- -0.156 ----- -0.370 0.388 ----- RESID 137 (L): -0.034 -0.127 ----- 0.113 1.701 0.403 RESID 139 (P): ----- -0.293 ----- 0.839 -0.154 ----- DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 66 Average Difference: 0.616 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 83 Average Difference: 0.132 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 77 Average Difference: -0.074 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 71 Average Difference: -0.022 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 69 Average Difference: 0.051 +/- 0.374 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 59 (I): HA 4.373 4.373 4.039 0.334 RESID 59 (I): CA 58.391 58.391 60.472 -2.081 RESID 59 (I): CB 38.566 38.566 37.570 0.996 RESID 60 (P): HA 4.361 4.361 4.449 -0.088 RESID 60 (P): CA 63.120 63.120 62.418 0.702 RESID 60 (P): CB 32.137 32.137 32.240 -0.103 RESID 61 (Q): HA 4.468 4.468 4.722 -0.254 RESID 61 (Q): CA 53.462 53.462 53.541 -0.079 RESID 61 (Q): CB 29.070 29.070 28.618 0.452 RESID 64 (N): N 112.666 112.666 116.159 -3.493 RESID 64 (N): HA 4.695 4.695 4.732 -0.037 RESID 64 (N): CA 51.708 51.708 52.510 -0.801 RESID 64 (N): CB 38.534 38.534 39.294 -0.760 RESID 64 (N): H 7.530 7.530 7.765 -0.235 RESID 65 (T): N 112.254 112.254 113.657 -1.403 RESID 65 (T): HA 3.693 3.693 4.148 -0.455 RESID 65 (T): CA 65.032 65.032 64.981 0.051 RESID 65 (T): CB 67.649 67.649 68.590 -0.941 RESID 65 (T): H 7.961 7.961 8.651 -0.690 RESID 66 (V): N 122.266 122.266 123.224 -0.958 RESID 66 (V): HA 3.391 3.391 3.990 -0.599 RESID 66 (V): CA 65.741 65.741 66.243 -0.502 RESID 66 (V): CB 31.830 31.830 30.891 0.939 RESID 66 (V): H 7.051 7.051 7.817 -0.766 RESID 67 (A): N 122.426 122.426 121.764 0.662 RESID 67 (A): HA 4.050 4.050 4.086 -0.036 RESID 67 (A): CA 54.676 54.676 55.041 -0.365 RESID 67 (A): CB 18.280 18.280 18.253 0.027 RESID 67 (A): H 7.571 7.571 7.682 -0.111 RESID 68 (M): N 117.336 117.336 117.737 -0.401 RESID 68 (M): HA 3.951 3.951 4.314 -0.363 RESID 68 (M): CA 58.956 58.956 57.648 1.308 RESID 68 (M): CB 33.342 33.342 31.654 1.688 RESID 68 (M): H 8.052 8.052 7.506 0.546 RESID 69 (L): N 120.553 120.553 119.950 0.603 RESID 69 (L): HA 3.979 3.979 3.815 0.164 RESID 69 (L): CA 57.932 57.932 58.006 -0.074 RESID 69 (L): CB 40.890 40.890 41.508 -0.618 RESID 69 (L): H 8.300 8.300 8.573 -0.273 RESID 70 (N): N 116.388 116.388 114.591 1.797 RESID 70 (N): HA 4.609 4.609 4.675 -0.066 RESID 70 (N): CA 54.817 54.817 55.752 -0.935 RESID 70 (N): CB 38.505 38.505 38.733 -0.228 RESID 70 (N): H 7.953 7.953 7.714 0.239 RESID 71 (E): N 115.648 115.648 117.762 -2.114 RESID 71 (E): HA 4.039 4.039 4.216 -0.177 RESID 71 (E): CA 57.909 57.909 57.491 0.418 RESID 71 (E): CB 29.791 29.791 29.920 -0.129 RESID 71 (E): H 7.299 7.299 7.672 -0.373 RESID 72 (L): N 118.197 118.197 118.443 -0.246 RESID 72 (L): HA 4.158 4.158 4.140 0.018 RESID 72 (L): CA 56.127 56.127 56.391 -0.264 RESID 72 (L): CB 43.514 43.514 42.833 0.681 RESID 72 (L): H 7.264 7.264 7.155 0.109 RESID 73 (R): N 120.223 120.223 114.839 5.384 RESID 73 (R): HA 4.490 4.490 4.623 -0.133 RESID 73 (R): CA 53.213 53.213 53.861 -0.648 RESID 73 (R): CB 32.939 32.939 33.897 -0.958 RESID 73 (R): H 8.130 8.130 8.089 0.041 RESID 74 (H): N 120.786 120.786 115.325 5.461 RESID 74 (H): HA 4.698 4.698 4.840 -0.142 RESID 74 (H): CA 55.596 55.596 54.253 1.343 RESID 74 (H): CB 30.711 30.711 32.470 -1.759 RESID 74 (H): H 8.384 8.384 7.939 0.445 RESID 75 (G): N 110.040 110.040 107.136 2.904 RESID 75 (G): CA 46.436 46.436 45.115 1.321 RESID 75 (G): H 8.443 8.443 8.888 -0.445 RESID 76 (L): N 119.337 119.337 116.977 2.360 RESID 76 (L): HA 4.167 4.167 4.870 -0.703 RESID 76 (L): CA 55.160 55.160 53.705 1.455 RESID 76 (L): CB 41.859 41.859 41.220 0.639 RESID 76 (L): H 8.004 8.004 7.414 0.590 RESID 77 (I): N 121.552 121.552 124.871 -3.319 RESID 77 (I): HA 4.211 4.211 4.193 0.018 RESID 77 (I): CA 59.758 59.758 61.190 -1.432 RESID 77 (I): CB 39.896 39.896 38.226 1.670 RESID 77 (I): H 8.219 8.219 7.870 0.349 RESID 78 (Y): N 127.812 127.812 129.727 -1.915 RESID 78 (Y): HA 5.079 5.079 5.007 0.072 RESID 78 (Y): CA 56.890 56.890 57.731 -0.841 RESID 78 (Y): CB 38.574 38.574 38.883 -0.308 RESID 78 (Y): H 8.660 8.660 8.649 0.011 RESID 79 (K): N 125.857 125.857 123.996 1.861 RESID 79 (K): CB 35.505 35.505 35.869 -0.364 RESID 79 (K): H 9.271 9.271 9.143 0.128 RESID 80 (L): N 125.551 125.551 127.029 -1.478 RESID 80 (L): HA 4.441 4.441 4.660 -0.219 RESID 80 (L): CA 55.114 55.114 55.011 0.103 RESID 80 (L): CB 41.248 41.248 41.726 -0.478 RESID 80 (L): H 8.721 8.721 9.016 -0.295 RESID 81 (E): N 130.089 130.089 126.125 3.964 RESID 81 (E): HA 4.251 4.251 4.426 -0.175 RESID 81 (E): CA 57.379 57.379 57.419 -0.040 RESID 81 (E): H 9.050 9.050 8.631 0.419 RESID 82 (S): N 107.868 107.868 116.248 -8.380 RESID 82 (S): HA 4.488 4.488 4.645 -0.157 RESID 82 (S): CA 57.958 57.958 57.864 0.094 RESID 82 (S): CB 64.920 64.920 66.360 -1.440 RESID 82 (S): H 7.612 7.612 7.791 -0.179 RESID 83 (Q): HA 4.868 4.868 5.108 -0.240 RESID 83 (Q): CA 55.060 55.060 55.049 0.011 RESID 83 (Q): CB 30.969 30.969 32.279 -1.310 RESID 84 (T): N 116.989 116.989 116.978 0.011 RESID 84 (T): HA 4.667 4.667 4.636 0.031 RESID 84 (T): CA 59.866 59.866 60.633 -0.767 RESID 84 (T): CB 71.445 71.445 71.271 0.174 RESID 84 (T): H 8.478 8.478 8.919 -0.441 RESID 85 (G): N 107.727 107.727 107.672 0.055 RESID 85 (G): CA 43.945 43.945 44.281 -0.336 RESID 85 (G): H 8.222 8.222 8.220 0.002 RESID 86 (P): HA 4.396 4.396 4.625 -0.229 RESID 86 (P): CA 62.094 62.094 61.943 0.151 RESID 86 (P): CB 32.248 32.248 32.379 -0.131 RESID 87 (V): HA 3.575 3.575 4.006 -0.431 RESID 87 (V): CA 65.301 65.301 64.377 0.924 RESID 87 (V): CB 31.626 31.626 31.166 0.460 RESID 88 (H): N 121.893 121.893 118.702 3.191 RESID 88 (H): HA 4.546 4.546 4.708 -0.162 RESID 88 (H): CA 56.088 56.088 57.416 -1.328 RESID 88 (H): CB 30.488 30.488 30.491 -0.003 RESID 88 (H): H 8.350 8.350 8.353 -0.003 RESID 89 (A): N 124.247 124.247 122.526 1.721 RESID 89 (A): HA 4.513 4.513 4.620 -0.107 RESID 89 (A): CA 50.759 50.759 50.057 0.702 RESID 89 (A): CB 18.473 18.473 19.831 -1.358 RESID 89 (A): H 7.248 7.248 7.544 -0.296 RESID 90 (P): HA 4.316 4.316 4.433 -0.117 RESID 90 (P): CA 62.981 62.981 62.473 0.508 RESID 90 (P): CB 32.934 32.934 32.647 0.287 RESID 91 (L): N 119.038 119.038 121.681 -2.643 RESID 91 (L): HA 4.394 4.394 5.103 -0.709 RESID 91 (L): CA 53.586 53.586 53.578 0.008 RESID 91 (L): CB 44.063 44.063 43.528 0.535 RESID 91 (L): H 8.351 8.351 8.657 -0.306 RESID 92 (F): N 126.372 126.372 126.799 -0.427 RESID 92 (F): HA 4.876 4.876 4.876 0.000 RESID 92 (F): CA 57.788 57.788 56.812 0.976 RESID 92 (F): CB 40.971 40.971 42.040 -1.069 RESID 92 (F): H 9.079 9.079 9.768 -0.689 RESID 93 (T): N 117.069 117.069 121.074 -4.005 RESID 93 (T): HA 5.264 5.264 5.012 0.252 RESID 93 (T): CA 62.174 62.174 62.139 0.035 RESID 93 (T): CB 69.926 69.926 69.234 0.692 RESID 93 (T): H 8.607 8.607 9.157 -0.550 RESID 94 (I): N 130.160 130.160 128.596 1.564 RESID 94 (I): HA 5.190 5.190 4.830 0.360 RESID 94 (I): CA 57.756 57.756 59.534 -1.778 RESID 94 (I): CB 40.495 40.495 39.190 1.305 RESID 94 (I): H 9.322 9.322 9.139 0.183 RESID 95 (S): N 119.865 119.865 122.803 -2.938 RESID 95 (S): HA 5.880 5.880 5.575 0.305 RESID 95 (S): CA 54.841 54.841 56.726 -1.885 RESID 95 (S): CB 67.727 67.727 65.346 2.381 RESID 95 (S): H 9.673 9.673 9.341 0.332 RESID 96 (V): N 118.215 118.215 123.458 -5.243 RESID 96 (V): HA 4.568 4.568 5.150 -0.582 RESID 96 (V): CA 59.809 59.809 59.070 0.739 RESID 96 (V): CB 35.493 35.493 34.778 0.716 RESID 96 (V): H 8.877 8.877 9.084 -0.207 RESID 97 (E): N 128.740 128.740 129.849 -1.109 RESID 97 (E): HA 5.192 5.192 5.119 0.073 RESID 97 (E): CA 54.513 54.513 54.773 -0.260 RESID 97 (E): CB 31.012 31.012 31.457 -0.445 RESID 97 (E): H 7.845 7.845 8.376 -0.531 RESID 98 (V): N 125.354 125.354 126.677 -1.323 RESID 98 (V): HA 4.208 4.208 4.389 -0.181 RESID 98 (V): CA 61.218 61.218 61.355 -0.138 RESID 98 (V): CB 34.395 34.395 34.572 -0.177 RESID 98 (V): H 8.995 8.995 9.134 -0.139 RESID 99 (D): N 129.856 129.856 127.362 2.494 RESID 99 (D): HA 4.228 4.228 4.220 0.008 RESID 99 (D): CA 55.141 55.141 55.658 -0.517 RESID 99 (D): CB 39.108 39.108 40.677 -1.569 RESID 99 (D): H 9.451 9.451 9.425 0.026 RESID 100 (G): N 103.064 103.064 103.374 -0.310 RESID 100 (G): CA 45.400 45.400 44.949 0.452 RESID 100 (G): H 8.645 8.645 8.429 0.216 RESID 101 (Q): N 119.911 119.911 121.445 -1.534 RESID 101 (Q): HA 4.412 4.412 4.247 0.165 RESID 101 (Q): CA 53.539 53.539 54.373 -0.834 RESID 101 (Q): CB 31.147 31.147 29.726 1.421 RESID 101 (Q): H 7.647 7.647 7.975 -0.328 RESID 102 (K): N 122.685 122.685 126.135 -3.450 RESID 102 (K): HA 4.456 4.456 4.662 -0.206 RESID 102 (K): CA 56.222 56.222 54.920 1.302 RESID 102 (K): CB 34.054 34.054 32.481 1.573 RESID 102 (K): H 8.211 8.211 8.350 -0.139 RESID 103 (Y): N 125.300 125.300 126.315 -1.015 RESID 103 (Y): HA 4.625 4.625 4.524 0.101 RESID 103 (Y): CA 57.718 57.718 56.950 0.768 RESID 103 (Y): CB 40.248 40.248 40.630 -0.382 RESID 103 (Y): H 8.806 8.806 9.199 -0.393 RESID 104 (L): N 121.590 121.590 121.212 0.378 RESID 104 (L): HA 5.330 5.330 5.250 0.080 RESID 104 (L): CA 54.086 54.086 53.917 0.169 RESID 104 (L): CB 45.352 45.352 46.662 -1.310 RESID 104 (L): H 8.521 8.521 8.598 -0.077 RESID 105 (G): N 107.496 107.496 110.789 -3.293 RESID 105 (G): CA 44.243 44.243 44.920 -0.677 RESID 105 (G): H 9.071 9.071 9.169 -0.098 RESID 106 (Q): N 118.792 118.792 123.998 -5.206 RESID 106 (Q): HA 6.052 6.052 5.583 0.469 RESID 106 (Q): CA 53.454 53.454 54.389 -0.935 RESID 106 (Q): CB 33.812 33.812 32.342 1.470 RESID 106 (Q): H 8.423 8.423 8.564 -0.141 RESID 107 (G): N 103.848 103.848 110.183 -6.335 RESID 107 (G): CA 45.456 45.456 45.114 0.342 RESID 107 (G): H 8.378 8.378 9.081 -0.703 RESID 108 (R): N 118.986 118.986 118.342 0.644 RESID 108 (R): HA 4.772 4.772 5.189 -0.417 RESID 108 (R): CA 56.495 56.495 55.681 0.814 RESID 108 (R): CB 29.601 29.601 30.575 -0.974 RESID 108 (R): H 9.003 9.003 8.582 0.421 RESID 109 (S): N 110.100 110.100 111.295 -1.195 RESID 109 (S): HA 4.560 4.560 3.808 0.752 RESID 109 (S): CA 55.715 55.715 56.752 -1.037 RESID 109 (S): CB 66.321 66.321 66.252 0.069 RESID 109 (S): H 7.488 7.488 7.284 0.204 RESID 110 (K): N 123.195 123.195 122.319 0.876 RESID 110 (K): HA 3.260 3.260 3.777 -0.517 RESID 110 (K): CA 60.516 60.516 59.949 0.567 RESID 110 (K): CB 31.386 31.386 32.075 -0.689 RESID 110 (K): H 8.591 8.591 8.062 0.529 RESID 111 (K): N 117.995 117.995 120.252 -2.257 RESID 111 (K): HA 3.710 3.710 3.940 -0.230 RESID 111 (K): CA 59.755 59.755 59.768 -0.013 RESID 111 (K): CB 32.413 32.413 31.876 0.537 RESID 111 (K): H 8.041 8.041 8.060 -0.019 RESID 112 (V): N 117.800 117.800 118.297 -0.497 RESID 112 (V): HA 3.577 3.577 3.639 -0.062 RESID 112 (V): CA 66.038 66.038 65.619 0.419 RESID 112 (V): CB 32.084 32.084 31.509 0.575 RESID 112 (V): H 7.336 7.336 7.878 -0.542 RESID 113 (A): N 121.915 121.915 121.600 0.315 RESID 113 (A): HA 3.643 3.643 3.996 -0.353 RESID 113 (A): CA 55.665 55.665 55.451 0.214 RESID 113 (A): CB 18.194 18.194 18.343 -0.149 RESID 113 (A): H 7.863 7.863 8.278 -0.415 RESID 114 (R): N 117.110 117.110 119.312 -2.202 RESID 114 (R): HA 3.678 3.678 4.116 -0.438 RESID 114 (R): CA 60.340 60.340 59.318 1.022 RESID 114 (R): CB 30.525 30.525 30.072 0.453 RESID 114 (R): H 7.996 7.996 7.725 0.271 RESID 115 (I): N 119.448 119.448 120.385 -0.937 RESID 115 (I): HA 3.541 3.541 3.769 -0.228 RESID 115 (I): CA 64.389 64.389 65.126 -0.737 RESID 115 (I): CB 37.890 37.890 37.975 -0.085 RESID 115 (I): H 7.359 7.359 7.663 -0.304 RESID 116 (E): N 120.002 120.002 119.083 0.919 RESID 116 (E): HA 4.226 4.226 3.996 0.230 RESID 116 (E): CA 58.472 58.472 59.622 -1.150 RESID 116 (E): CB 29.371 29.371 28.896 0.475 RESID 116 (E): H 8.441 8.441 8.700 -0.259 RESID 117 (A): N 126.793 126.793 122.050 4.743 RESID 117 (A): HA 3.816 3.816 4.306 -0.490 RESID 117 (A): CA 55.569 55.569 55.173 0.396 RESID 117 (A): CB 17.593 17.593 18.458 -0.865 RESID 117 (A): H 8.488 8.488 8.278 0.210 RESID 118 (A): N 118.014 118.014 120.417 -2.403 RESID 118 (A): HA 3.929 3.929 4.133 -0.204 RESID 118 (A): CA 54.789 54.789 54.695 0.094 RESID 118 (A): CB 17.480 17.480 18.422 -0.942 RESID 118 (A): H 8.215 8.215 7.960 0.255 RESID 119 (A): N 119.217 119.217 121.439 -2.222 RESID 119 (A): HA 3.851 3.851 4.023 -0.172 RESID 119 (A): CA 55.400 55.400 55.430 -0.030 RESID 119 (A): CB 18.510 18.510 18.201 0.309 RESID 119 (A): H 8.289 8.289 8.330 -0.041 RESID 120 (T): N 116.263 116.263 114.977 1.286 RESID 120 (T): HA 3.734 3.734 3.891 -0.157 RESID 120 (T): CA 66.564 66.564 66.979 -0.415 RESID 120 (T): CB 68.361 68.361 68.539 -0.178 RESID 120 (T): H 8.190 8.190 7.684 0.506 RESID 121 (A): N 125.118 125.118 123.793 1.325 RESID 121 (A): HA 2.482 2.482 2.191 0.291 RESID 121 (A): CA 54.697 54.697 54.351 0.346 RESID 121 (A): CB 18.985 18.985 17.842 1.143 RESID 121 (A): H 7.865 7.865 7.259 0.606 RESID 122 (L): N 118.442 118.442 118.429 0.013 RESID 122 (L): HA 3.724 3.724 4.026 -0.302 RESID 122 (L): CA 57.918 57.918 57.824 0.094 RESID 122 (L): CB 42.013 42.013 41.569 0.445 RESID 122 (L): H 8.483 8.483 8.342 0.141 RESID 123 (R): N 116.297 116.297 115.661 0.636 RESID 123 (R): HA 4.044 4.044 4.400 -0.356 RESID 123 (R): CA 58.671 58.671 57.885 0.786 RESID 123 (R): CB 30.166 30.166 29.670 0.496 RESID 123 (R): H 7.509 7.509 7.705 -0.196 RESID 124 (S): N 113.838 113.838 113.646 0.192 RESID 124 (S): HA 4.275 4.275 4.276 -0.001 RESID 124 (S): CA 60.327 60.327 59.868 0.459 RESID 124 (S): CB 63.919 63.919 63.658 0.261 RESID 124 (S): H 7.446 7.446 7.570 -0.124 RESID 125 (F): N 120.535 120.535 119.838 0.697 RESID 125 (F): HA 4.525 4.525 4.359 0.166 RESID 125 (F): CA 58.152 58.152 60.359 -2.207 RESID 125 (F): CB 39.241 39.241 39.763 -0.522 RESID 125 (F): H 7.629 7.629 7.360 0.269 RESID 126 (I): N 120.901 120.901 115.989 4.912 RESID 126 (I): HA 3.994 3.994 4.534 -0.540 RESID 126 (I): CA 61.870 61.870 58.973 2.897 RESID 126 (I): CB 38.626 38.626 39.373 -0.747 RESID 126 (I): H 7.917 7.917 8.401 -0.484 RESID 127 (Q): HA 4.187 4.187 4.146 0.041 RESID 127 (Q): CA 56.224 56.224 54.752 1.472 RESID 127 (Q): CB 29.054 29.054 30.779 -1.725 RESID 127 (Q): H 8.264 8.264 8.076 0.188 RESID 128 (F): HA 4.685 4.685 4.784 -0.099 RESID 128 (F): CA 57.534 57.534 57.751 -0.217 RESID 128 (F): CB 39.673 39.673 40.019 -0.346 RESID 128 (F): H 8.071 8.071 8.273 -0.202 RESID 129 (K): HA 4.188 4.188 3.970 0.218 RESID 129 (K): CA 56.604 56.604 56.641 -0.037 RESID 129 (K): CB 32.936 32.936 30.518 2.418 RESID 129 (K): H 8.072 8.072 8.177 -0.105 RESID 130 (D): N 121.605 121.605 119.270 2.335 RESID 130 (D): HA 4.458 4.458 4.482 -0.024 RESID 130 (D): CA 54.723 54.723 55.791 -1.068 RESID 130 (D): CB 40.968 40.968 40.879 0.089 RESID 130 (D): H 8.335 8.335 8.399 -0.064 RESID 131 (G): N 108.666 108.666 107.155 1.511 RESID 131 (G): CA 45.471 45.471 45.616 -0.145 RESID 131 (G): H 8.197 8.197 8.653 -0.456 RESID 132 (A): N 123.461 123.461 121.979 1.482 RESID 132 (A): HA 4.279 4.279 4.764 -0.485 RESID 132 (A): CA 52.339 52.339 51.396 0.943 RESID 132 (A): CB 19.520 19.520 21.025 -1.505 RESID 132 (A): H 7.984 7.984 7.826 0.158 RESID 133 (V): N 118.946 118.946 116.657 2.289 RESID 133 (V): HA 3.983 3.983 4.484 -0.501 RESID 133 (V): CA 62.233 62.233 61.132 1.101 RESID 133 (V): CB 32.664 32.664 33.228 -0.564 RESID 133 (V): H 7.983 7.983 8.171 -0.188 RESID 134 (L): N 125.915 125.915 128.257 -2.342 RESID 134 (L): HA 4.307 4.307 4.419 -0.112 RESID 134 (L): CA 54.774 54.774 54.725 0.049 RESID 134 (L): CB 42.328 42.328 40.373 1.955 RESID 134 (L): H 8.217 8.217 8.707 -0.490 RESID 135 (S): N 117.832 117.832 120.080 -2.248 RESID 135 (S): HA 4.667 4.667 4.389 0.278 RESID 135 (S): CA 56.095 56.095 61.210 -5.115 RESID 135 (S): CB 63.549 63.549 61.593 1.956 RESID 135 (S): H 8.173 8.173 8.131 0.042 RESID 136 (P): HA 4.355 4.355 4.562 -0.207 RESID 136 (P): CA 63.091 63.091 62.260 0.831 RESID 136 (P): CB 31.996 31.996 29.999 1.997 RESID 137 (L): N 121.777 121.777 119.073 2.704 RESID 137 (L): HA 4.271 4.271 4.436 -0.165 RESID 137 (L): CA 55.050 55.050 54.994 0.056 RESID 137 (L): CB 42.372 42.372 42.574 -0.202 RESID 137 (L): H 8.120 8.120 7.579 0.541 RESID 139 (P): HA 4.315 4.315 4.495 -0.180 RESID 139 (P): CA 63.811 63.811 63.062 0.749 RESID 139 (P): CB 32.027 32.027 32.592 -0.565 N HA C CA CB H RESID 60 (P): ----- -0.088 ----- 0.702 -0.103 ----- RESID 61 (Q): ----- -0.254 ----- -0.079 0.452 ----- RESID 64 (N): -3.493 -0.037 ----- -0.801 -0.760 -0.235 RESID 65 (T): -1.403 -0.455 ----- 0.051 -0.941 -0.690 RESID 66 (V): -0.958 -0.599 ----- -0.502 0.939 -0.766 RESID 67 (A): 0.662 -0.036 ----- -0.365 0.027 -0.111 RESID 68 (M): -0.401 -0.363 ----- 1.308 1.688 0.546 RESID 69 (L): 0.603 0.164 ----- -0.074 -0.618 -0.273 RESID 70 (N): 1.797 -0.066 ----- -0.935 -0.228 0.239 RESID 71 (E): -2.114 -0.177 ----- 0.418 -0.129 -0.373 RESID 72 (L): -0.246 0.018 ----- -0.264 0.681 0.109 RESID 73 (R): 5.384 -0.133 ----- -0.648 -0.958 0.041 RESID 74 (H): 5.461 -0.142 ----- 1.343 -1.759 0.445 RESID 75 (G): 2.904 ----- ----- 1.321 ----- -0.445 RESID 76 (L): 2.360 -0.703 ----- 1.455 0.639 0.590 RESID 77 (I): -3.319 0.018 ----- -1.432 1.670 0.349 RESID 78 (Y): -1.915 0.072 ----- -0.841 -0.308 0.011 RESID 79 (K): 1.861 ----- ----- ----- -0.364 0.128 RESID 80 (L): -1.478 -0.219 ----- 0.103 -0.478 -0.295 RESID 81 (E): 3.964 -0.175 ----- -0.040 ----- 0.419 RESID 82 (S): -8.380 -0.157 ----- 0.094 -1.440 -0.179 RESID 83 (Q): ----- -0.240 ----- 0.011 -1.310 ----- RESID 84 (T): 0.011 0.031 ----- -0.767 0.174 -0.441 RESID 85 (G): 0.055 ----- ----- -0.336 ----- 0.002 RESID 86 (P): ----- -0.229 ----- 0.151 -0.131 ----- RESID 87 (V): ----- -0.431 ----- 0.924 0.460 ----- RESID 88 (H): 3.191 -0.162 ----- -1.328 -0.003 -0.003 RESID 89 (A): 1.721 -0.107 ----- 0.702 -1.358 -0.296 RESID 90 (P): ----- -0.117 ----- 0.508 0.287 ----- RESID 91 (L): -2.643 -0.709 ----- 0.008 0.535 -0.306 RESID 92 (F): -0.427 0.000 ----- 0.976 -1.069 -0.689 RESID 93 (T): -4.005 0.252 ----- 0.035 0.692 -0.550 RESID 94 (I): 1.564 0.360 ----- -1.778 1.305 0.183 RESID 95 (S): -2.938 0.305 ----- -1.885 2.381 0.332 RESID 96 (V): -5.243 -0.582 ----- 0.739 0.716 -0.207 RESID 97 (E): -1.109 0.073 ----- -0.260 -0.445 -0.531 RESID 98 (V): -1.323 -0.181 ----- -0.138 -0.177 -0.139 RESID 99 (D): 2.494 0.008 ----- -0.517 -1.569 0.026 RESID 100 (G): -0.310 ----- ----- 0.452 ----- 0.216 RESID 101 (Q): -1.534 0.165 ----- -0.834 1.421 -0.328 RESID 102 (K): -3.450 -0.206 ----- 1.302 1.573 -0.139 RESID 103 (Y): -1.015 0.101 ----- 0.768 -0.382 -0.393 RESID 104 (L): 0.378 0.080 ----- 0.169 -1.310 -0.077 RESID 105 (G): -3.293 ----- ----- -0.677 ----- -0.098 RESID 106 (Q): -5.206 0.469 ----- -0.935 1.470 -0.141 RESID 107 (G): -6.335 ----- ----- 0.342 ----- -0.703 RESID 108 (R): 0.644 -0.417 ----- 0.814 -0.974 0.421 RESID 109 (S): -1.195 0.752 ----- -1.037 0.069 0.204 RESID 110 (K): 0.876 -0.517 ----- 0.567 -0.689 0.529 RESID 111 (K): -2.257 -0.230 ----- -0.013 0.537 -0.019 RESID 112 (V): -0.497 -0.062 ----- 0.419 0.575 -0.542 RESID 113 (A): 0.315 -0.353 ----- 0.214 -0.149 -0.415 RESID 114 (R): -2.202 -0.438 ----- 1.022 0.453 0.271 RESID 115 (I): -0.937 -0.228 ----- -0.737 -0.085 -0.304 RESID 116 (E): 0.919 0.230 ----- -1.150 0.475 -0.259 RESID 117 (A): 4.743 -0.490 ----- 0.396 -0.865 0.210 RESID 118 (A): -2.403 -0.204 ----- 0.094 -0.942 0.255 RESID 119 (A): -2.222 -0.172 ----- -0.030 0.309 -0.041 RESID 120 (T): 1.286 -0.157 ----- -0.415 -0.178 0.506 RESID 121 (A): 1.325 0.291 ----- 0.346 1.143 0.606 RESID 122 (L): 0.013 -0.302 ----- 0.094 0.445 0.141 RESID 123 (R): 0.636 -0.356 ----- 0.786 0.496 -0.196 RESID 124 (S): 0.192 -0.001 ----- 0.459 0.261 -0.124 RESID 125 (F): 0.697 0.166 ----- -2.207 -0.522 0.269 RESID 126 (I): 4.912 -0.540 ----- 2.897 -0.747 -0.484 RESID 127 (Q): ----- 0.041 ----- 1.472 -1.725 0.188 RESID 128 (F): ----- -0.099 ----- -0.217 -0.346 -0.202 RESID 129 (K): ----- 0.218 ----- -0.037 2.418 -0.105 RESID 130 (D): 2.335 -0.024 ----- -1.068 0.089 -0.064 RESID 131 (G): 1.511 ----- ----- -0.145 ----- -0.456 RESID 132 (A): 1.482 -0.485 ----- 0.943 -1.505 0.158 RESID 133 (V): 2.289 -0.501 ----- 1.101 -0.564 -0.188 RESID 134 (L): -2.342 -0.112 ----- 0.049 1.955 -0.490 RESID 135 (S): -2.248 0.278 ----- -5.115 1.956 0.042 RESID 136 (P): ----- -0.207 ----- 0.831 1.997 ----- RESID 137 (L): 2.704 -0.165 ----- 0.056 -0.202 0.541 RESID 139 (P): ----- -0.180 ----- 0.749 -0.565 ----- DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 66 Average Difference: 0.266 +/- 2.732 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 83 Average Difference: 0.104 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 77 Average Difference: 0.032 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 71 Average Difference: -0.076 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 69 Average Difference: 0.063 +/- 0.350 ppm