For BMRB entry 18332: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 52.849 0.728 RESID 23 (N): CB 38.913 38.913 38.434 0.479 RESID 24 (N): N 119.074 119.074 121.171 -2.097 RESID 24 (N): C 175.201 175.201 174.911 0.290 RESID 24 (N): CA 53.609 53.609 53.865 -0.256 RESID 24 (N): CB 38.885 38.885 39.128 -0.243 RESID 24 (N): H 8.546 8.546 8.647 -0.101 RESID 25 (E): N 120.681 120.681 125.429 -4.748 RESID 25 (E): HA 4.512 4.512 4.490 0.022 RESID 25 (E): C 176.957 176.957 175.273 1.684 RESID 25 (E): CA 57.107 57.107 56.671 0.436 RESID 25 (E): CB 30.502 30.502 30.555 -0.053 RESID 25 (E): H 8.431 8.431 8.529 -0.098 RESID 26 (T): N 113.493 113.493 117.372 -3.879 RESID 26 (T): HA 4.332 4.332 4.562 -0.230 RESID 26 (T): C 174.268 174.268 174.117 0.151 RESID 26 (T): CA 61.970 61.970 61.888 0.083 RESID 26 (T): CB 70.089 70.089 69.315 0.774 RESID 26 (T): H 8.198 8.198 7.926 0.272 RESID 27 (S): N 117.653 117.653 121.195 -3.542 RESID 27 (S): HA 5.077 5.077 4.670 0.407 RESID 27 (S): C 174.087 174.087 175.109 -1.022 RESID 27 (S): CA 57.821 57.821 57.933 -0.112 RESID 27 (S): CB 64.827 64.827 64.015 0.812 RESID 27 (S): H 8.180 8.180 8.445 -0.265 RESID 29 (S): HA 5.455 5.455 4.646 0.809 RESID 29 (S): C 174.725 174.725 173.688 1.037 RESID 29 (S): CA 57.885 57.885 57.706 0.178 RESID 29 (S): CB 63.990 63.990 63.626 0.364 RESID 30 (V): N 118.961 118.961 124.146 -5.185 RESID 30 (V): HA 5.002 5.002 4.329 0.673 RESID 30 (V): C 175.300 175.300 175.174 0.126 RESID 30 (V): CA 58.828 58.828 61.527 -2.699 RESID 30 (V): CB 36.058 36.058 34.965 1.093 RESID 30 (V): H 9.435 9.435 8.490 0.945 RESID 31 (T): N 116.623 116.623 122.283 -5.660 RESID 31 (T): HA 4.726 4.726 4.574 0.152 RESID 31 (T): C 173.102 173.102 173.508 -0.406 RESID 31 (T): CA 63.291 63.291 61.013 2.279 RESID 31 (T): CB 69.490 69.490 69.188 0.302 RESID 31 (T): H 8.284 8.284 8.235 0.049 RESID 32 (F): N 129.214 129.214 124.805 4.409 RESID 32 (F): HA 4.167 4.167 4.956 -0.789 RESID 32 (F): C 172.082 172.082 172.917 -0.835 RESID 32 (F): CA 55.403 55.403 54.526 0.877 RESID 32 (F): CB 39.318 39.318 38.843 0.475 RESID 32 (F): H 8.029 8.029 8.008 0.022 RESID 33 (P): HA 4.130 4.130 4.612 -0.482 RESID 33 (P): CA 62.885 62.885 62.749 0.135 RESID 33 (P): CB 31.435 31.435 32.091 -0.656 RESID 34 (K): N 120.291 120.291 122.230 -1.939 RESID 34 (K): HA 4.172 4.172 4.335 -0.163 RESID 34 (K): CA 58.877 58.877 58.436 0.441 RESID 34 (K): CB 31.852 31.852 33.781 -1.929 RESID 34 (K): H 7.980 7.980 8.381 -0.401 RESID 35 (C): N 116.206 116.206 115.808 0.398 RESID 35 (C): HA 5.081 5.081 4.880 0.201 RESID 35 (C): CA 54.045 54.045 56.880 -2.835 RESID 35 (C): CB 40.904 40.904 27.786 13.118 RESID 35 (C): H 8.056 8.056 8.238 -0.182 RESID 36 (E): N 122.110 122.110 122.155 -0.045 RESID 36 (E): HA 4.017 4.017 4.147 -0.130 RESID 36 (E): CA 59.377 59.377 58.633 0.744 RESID 36 (E): CB 29.852 29.852 29.847 0.005 RESID 36 (E): H 8.949 8.949 8.822 0.127 RESID 37 (D): N 115.460 115.460 118.741 -3.281 RESID 37 (D): HA 4.586 4.586 4.660 -0.074 RESID 37 (D): CA 54.947 54.947 54.268 0.679 RESID 37 (D): CB 40.051 40.051 41.198 -1.147 RESID 37 (D): H 8.947 8.947 8.237 0.710 RESID 38 (L): N 119.514 119.514 121.485 -1.971 RESID 38 (L): HA 4.550 4.550 4.289 0.261 RESID 38 (L): CA 54.800 54.800 55.243 -0.443 RESID 38 (L): CB 43.291 43.291 42.773 0.518 RESID 38 (L): H 7.468 7.468 7.520 -0.052 RESID 39 (D): N 118.819 118.819 120.467 -1.648 RESID 39 (D): HA 4.831 4.831 4.813 0.018 RESID 39 (D): CA 51.261 51.261 52.884 -1.623 RESID 39 (D): CB 41.863 41.863 43.658 -1.795 RESID 39 (D): H 7.645 7.645 8.153 -0.508 RESID 40 (A): N 120.945 120.945 121.916 -0.971 RESID 40 (A): HA 3.202 3.202 3.223 -0.021 RESID 40 (A): CA 55.690 55.690 54.968 0.722 RESID 40 (A): CB 18.317 18.317 18.598 -0.281 RESID 40 (A): H 8.457 8.457 8.561 -0.104 RESID 41 (A): N 117.582 117.582 120.465 -2.883 RESID 41 (A): HA 3.921 3.921 4.033 -0.112 RESID 41 (A): CA 55.042 55.042 54.803 0.239 RESID 41 (A): CB 17.773 17.773 18.135 -0.362 RESID 41 (A): H 7.944 7.944 8.222 -0.278 RESID 42 (G): N 109.614 109.614 107.199 2.415 RESID 42 (G): CA 47.069 47.069 46.563 0.506 RESID 42 (G): H 8.278 8.278 7.673 0.605 RESID 43 (I): N 126.734 126.734 123.712 3.022 RESID 43 (I): HA 3.731 3.731 3.464 0.267 RESID 43 (I): CA 61.614 61.614 63.645 -2.031 RESID 43 (I): CB 35.840 35.840 36.901 -1.061 RESID 43 (I): H 8.631 8.631 8.212 0.419 RESID 44 (A): N 123.871 123.871 121.991 1.880 RESID 44 (A): HA 3.676 3.676 3.799 -0.123 RESID 44 (A): CA 55.788 55.788 55.493 0.295 RESID 44 (A): CB 18.707 18.707 17.844 0.863 RESID 44 (A): H 8.347 8.347 8.001 0.346 RESID 45 (A): N 117.860 117.860 120.028 -2.168 RESID 45 (A): HA 4.047 4.047 4.010 0.037 RESID 45 (A): CA 55.068 55.068 54.948 0.120 RESID 45 (A): CB 18.177 18.177 18.027 0.150 RESID 45 (A): H 7.593 7.593 7.710 -0.117 RESID 46 (S): N 115.177 115.177 114.670 0.507 RESID 46 (S): HA 4.103 4.103 4.209 -0.106 RESID 46 (S): CA 62.044 62.044 61.337 0.707 RESID 46 (S): CB 63.061 63.061 63.189 -0.128 RESID 46 (S): H 8.086 8.086 7.874 0.212 RESID 47 (V): N 123.762 123.762 121.743 2.019 RESID 47 (V): HA 3.831 3.831 3.508 0.323 RESID 47 (V): CA 67.401 67.401 66.187 1.214 RESID 47 (V): CB 31.775 31.775 31.057 0.718 RESID 47 (V): H 8.733 8.733 8.521 0.212 RESID 48 (K): N 118.412 118.412 119.510 -1.098 RESID 48 (K): HA 3.729 3.729 4.070 -0.341 RESID 48 (K): CA 61.242 61.242 60.206 1.036 RESID 48 (K): CB 32.696 32.696 32.007 0.689 RESID 48 (K): H 7.931 7.931 8.494 -0.563 RESID 49 (R): N 116.894 116.894 119.711 -2.817 RESID 49 (R): HA 4.123 4.123 3.882 0.241 RESID 49 (R): CA 59.414 59.414 59.455 -0.041 RESID 49 (R): CB 30.338 30.338 30.047 0.291 RESID 49 (R): H 7.941 7.941 8.072 -0.131 RESID 50 (D): N 119.598 119.598 118.697 0.901 RESID 50 (D): HA 4.161 4.161 4.365 -0.204 RESID 50 (D): CA 58.581 58.581 57.545 1.036 RESID 50 (D): CB 43.769 43.769 40.558 3.211 RESID 50 (D): H 8.250 8.250 7.999 0.251 RESID 51 (Y): N 119.757 119.757 117.412 2.345 RESID 51 (Y): CA 62.615 62.615 60.715 1.900 RESID 51 (Y): CB 38.668 38.668 38.108 0.560 RESID 51 (Y): H 8.680 8.680 7.416 1.264 RESID 52 (Q): N 115.572 115.572 118.842 -3.270 RESID 52 (Q): HA 4.126 4.126 4.000 0.126 RESID 52 (Q): C 178.235 178.235 178.771 -0.536 RESID 52 (Q): CA 59.256 59.256 58.417 0.839 RESID 52 (Q): H 8.287 8.287 8.717 -0.430 RESID 53 (Q): N 114.416 114.416 119.720 -5.304 RESID 53 (Q): C 177.224 177.224 176.937 0.287 RESID 53 (Q): CA 57.673 57.673 58.336 -0.663 RESID 53 (Q): CB 29.425 29.425 28.633 0.792 RESID 53 (Q): H 8.848 8.848 8.128 0.720 RESID 66 (V): HA 4.239 4.239 4.177 0.062 RESID 66 (V): CA 63.712 63.712 62.177 1.535 RESID 66 (V): CB 32.252 32.252 32.619 -0.367 RESID 67 (G): N 108.542 108.542 109.035 -0.493 RESID 67 (G): CA 45.910 45.910 44.225 1.685 RESID 67 (G): H 8.027 8.027 7.857 0.170 RESID 71 (P): HA 4.129 4.129 4.554 -0.425 RESID 71 (P): C 176.009 176.009 176.038 -0.029 RESID 71 (P): CA 62.889 62.889 62.578 0.311 RESID 71 (P): CB 32.769 32.769 32.316 0.453 RESID 72 (V): N 123.129 123.129 123.669 -0.540 RESID 72 (V): HA 4.166 4.166 4.083 0.083 RESID 72 (V): C 174.364 174.364 175.916 -1.552 RESID 72 (V): CA 62.794 62.794 61.932 0.862 RESID 72 (V): CB 32.947 32.947 32.436 0.511 RESID 72 (V): H 8.537 8.537 8.359 0.178 RESID 73 (A): N 128.689 128.689 131.656 -2.967 RESID 73 (A): HA 5.437 5.437 5.322 0.115 RESID 73 (A): C 176.104 176.104 176.801 -0.697 RESID 73 (A): CA 50.307 50.307 51.026 -0.719 RESID 73 (A): CB 21.672 21.672 19.933 1.739 RESID 73 (A): H 8.272 8.272 8.479 -0.207 RESID 74 (W): N 122.550 122.550 123.979 -1.429 RESID 74 (W): HA 4.890 4.890 5.122 -0.232 RESID 74 (W): C 174.515 174.515 173.479 1.036 RESID 74 (W): CA 56.883 56.883 55.136 1.747 RESID 74 (W): CB 32.120 32.120 31.561 0.559 RESID 74 (W): H 9.301 9.301 8.981 0.320 RESID 75 (V): HA 4.424 4.424 4.675 -0.251 RESID 75 (V): C 174.906 174.906 175.187 -0.281 RESID 75 (V): CA 60.326 60.326 59.663 0.663 RESID 75 (V): CB 34.985 34.985 34.610 0.375 RESID 76 (S): N 121.442 121.442 121.807 -0.365 RESID 76 (S): HA 4.427 4.427 4.818 -0.391 RESID 76 (S): CA 55.979 55.979 57.095 -1.116 RESID 76 (S): CB 62.223 62.223 63.727 -1.504 RESID 76 (S): H 7.855 7.855 8.536 -0.681 RESID 77 (L): N 129.932 129.932 130.166 -0.234 RESID 77 (L): HA 3.829 3.829 4.125 -0.296 RESID 77 (L): CA 58.257 58.257 57.967 0.291 RESID 77 (L): CB 41.844 41.844 41.557 0.287 RESID 77 (L): H 8.256 8.256 9.136 -0.880 RESID 78 (Q): N 115.179 115.179 117.339 -2.160 RESID 78 (Q): HA 4.186 4.186 4.186 0.000 RESID 78 (Q): CA 57.730 57.730 58.264 -0.534 RESID 78 (Q): CB 28.156 28.156 28.411 -0.255 RESID 78 (Q): H 8.614 8.614 8.582 0.031 RESID 79 (D): N 116.803 116.803 116.860 -0.057 RESID 79 (D): HA 4.901 4.901 4.752 0.149 RESID 79 (D): CA 54.261 54.261 53.604 0.657 RESID 79 (D): CB 43.008 43.008 42.093 0.915 RESID 79 (D): H 7.486 7.486 7.703 -0.217 RESID 80 (I): N 121.887 121.887 121.633 0.254 RESID 80 (I): HA 4.344 4.344 3.968 0.376 RESID 80 (I): CA 63.397 63.397 61.802 1.595 RESID 80 (I): CB 38.796 38.796 36.017 2.779 RESID 80 (I): H 7.278 7.278 7.584 -0.306 RESID 81 (Q): N 126.140 126.140 126.238 -0.098 RESID 81 (Q): HA 4.983 4.983 4.875 0.108 RESID 81 (Q): CA 54.165 54.165 54.263 -0.098 RESID 81 (Q): CB 32.639 32.639 33.476 -0.837 RESID 81 (Q): H 8.318 8.318 8.265 0.053 RESID 82 (G): N 111.215 111.215 108.070 3.145 RESID 82 (G): CA 45.844 45.844 45.096 0.748 RESID 82 (G): H 8.484 8.484 8.277 0.207 RESID 83 (K): N 119.467 119.467 120.271 -0.804 RESID 83 (K): HA 3.986 3.986 4.414 -0.428 RESID 83 (K): CA 56.248 56.248 54.574 1.674 RESID 83 (K): CB 34.501 34.501 34.819 -0.318 RESID 83 (K): H 7.669 7.669 8.081 -0.412 RESID 84 (D): N 124.240 124.240 125.002 -0.762 RESID 84 (D): HA 4.181 4.181 4.144 0.037 RESID 84 (D): CA 56.029 56.029 56.906 -0.877 RESID 84 (D): CB 39.258 39.258 40.329 -1.071 RESID 84 (D): H 9.052 9.052 9.010 0.042 RESID 85 (D): N 110.367 110.367 115.630 -5.263 RESID 85 (D): HA 4.240 4.240 4.734 -0.494 RESID 85 (D): CA 56.115 56.115 53.803 2.312 RESID 85 (D): CB 40.468 40.468 42.557 -2.089 RESID 85 (D): H 8.261 8.261 8.162 0.098 RESID 86 (K): N 119.587 119.587 121.207 -1.620 RESID 86 (K): HA 5.352 5.352 5.637 -0.285 RESID 86 (K): CA 55.218 55.218 55.234 -0.016 RESID 86 (K): CB 34.418 34.418 35.645 -1.227 RESID 86 (K): H 7.460 7.460 7.638 -0.178 RESID 87 (W): N 121.490 121.490 123.255 -1.765 RESID 87 (W): HA 5.307 5.307 5.215 0.092 RESID 87 (W): C 175.839 175.839 175.192 0.647 RESID 87 (W): CA 55.834 55.834 56.206 -0.372 RESID 87 (W): CB 34.217 34.217 33.746 0.471 RESID 87 (W): H 8.903 8.903 9.142 -0.239 RESID 88 (S): N 118.488 118.488 115.410 3.078 RESID 88 (S): HA 5.236 5.236 5.827 -0.591 RESID 88 (S): CA 57.197 57.197 55.849 1.348 RESID 88 (S): CB 63.945 63.945 65.180 -1.235 RESID 88 (S): H 9.382 9.382 9.525 -0.143 RESID 89 (V): N 127.693 127.693 126.494 1.199 RESID 89 (V): HA 4.620 4.620 4.560 0.060 RESID 89 (V): CA 59.246 59.246 58.546 0.700 RESID 89 (V): CB 35.649 35.649 32.976 2.673 RESID 89 (V): H 9.360 9.360 8.180 1.180 RESID 90 (P): HA 4.077 4.077 4.513 -0.436 RESID 90 (P): C 174.726 174.726 175.284 -0.558 RESID 90 (P): CA 61.967 61.967 62.615 -0.648 RESID 90 (P): CB 31.095 31.095 31.826 -0.731 RESID 91 (L): N 126.522 126.522 126.122 0.400 RESID 91 (L): HA 4.818 4.818 4.345 0.473 RESID 91 (L): C 173.906 173.906 176.588 -2.682 RESID 91 (L): CA 53.978 53.978 54.127 -0.149 RESID 91 (L): CB 46.386 46.386 42.497 3.889 RESID 91 (L): H 8.767 8.767 8.453 0.314 RESID 92 (T): HA 5.105 5.105 4.402 0.703 RESID 92 (T): H 9.034 9.034 8.108 0.926 RESID 93 (V): HA 4.532 4.532 4.817 -0.285 RESID 93 (V): CA 61.333 61.333 60.303 1.030 RESID 93 (V): CB 33.826 33.826 34.329 -0.503 RESID 94 (R): N 126.565 126.565 128.218 -1.653 RESID 94 (R): HA 4.900 4.900 4.399 0.501 RESID 94 (R): CA 55.931 55.931 56.531 -0.600 RESID 94 (R): CB 31.104 31.104 29.633 1.471 RESID 94 (R): H 8.833 8.833 8.306 0.527 RESID 95 (G): N 112.938 112.938 111.044 1.894 RESID 95 (G): CA 44.454 44.454 44.467 -0.013 RESID 95 (G): H 8.562 8.562 8.021 0.541 RESID 96 (K): N 119.229 119.229 119.740 -0.511 RESID 96 (K): HA 4.243 4.243 4.404 -0.161 RESID 96 (K): CA 59.295 59.295 57.164 2.131 RESID 96 (K): CB 32.597 32.597 32.776 -0.179 RESID 96 (K): H 8.074 8.074 8.299 -0.225 RESID 97 (S): N 111.880 111.880 114.892 -3.012 RESID 97 (S): HA 4.625 4.625 4.336 0.289 RESID 97 (S): CA 58.593 58.593 58.411 0.182 RESID 97 (S): CB 64.106 64.106 63.228 0.878 RESID 97 (S): H 8.828 8.828 8.147 0.681 RESID 98 (A): N 122.995 122.995 123.697 -0.702 RESID 98 (A): HA 4.121 4.121 4.579 -0.458 RESID 98 (A): CA 51.218 51.218 51.279 -0.061 RESID 98 (A): CB 21.866 21.866 20.308 1.558 RESID 98 (A): H 7.341 7.341 7.547 -0.206 RESID 99 (D): N 115.649 115.649 121.770 -6.121 RESID 99 (D): HA 5.435 5.435 4.774 0.661 RESID 99 (D): CA 52.144 52.144 53.596 -1.452 RESID 99 (D): CB 43.392 43.392 42.563 0.829 RESID 99 (D): H 8.206 8.206 8.387 -0.181 RESID 100 (I): N 120.032 120.032 116.103 3.929 RESID 100 (I): HA 4.177 4.177 4.650 -0.473 RESID 100 (I): CA 60.560 60.560 60.677 -0.117 RESID 100 (I): CB 41.095 41.095 38.954 2.141 RESID 100 (I): H 9.039 9.039 8.406 0.633 RESID 104 (V): HA 4.779 4.779 4.288 0.491 RESID 104 (V): CA 61.192 61.192 63.247 -2.055 RESID 104 (V): CB 31.896 31.896 32.474 -0.578 RESID 105 (S): N 124.376 124.376 123.529 0.847 RESID 105 (S): HA 5.393 5.393 5.255 0.138 RESID 105 (S): CA 56.419 56.419 57.729 -1.310 RESID 105 (S): CB 63.496 63.496 63.741 -0.245 RESID 105 (S): H 8.973 8.973 8.418 0.555 RESID 106 (V): N 127.349 127.349 128.123 -0.774 RESID 106 (V): HA 4.090 4.090 4.070 0.020 RESID 106 (V): CA 61.843 61.843 62.172 -0.329 RESID 106 (V): CB 34.995 34.995 33.053 1.942 RESID 106 (V): H 9.254 9.254 9.112 0.142 RESID 107 (D): N 126.522 126.522 128.287 -1.765 RESID 107 (D): HA 5.149 5.149 5.259 -0.110 RESID 107 (D): CA 52.528 52.528 53.874 -1.346 RESID 107 (D): CB 41.694 41.694 41.684 0.010 RESID 107 (D): H 8.877 8.877 8.511 0.366 RESID 108 (C): N 120.863 120.863 125.735 -4.872 RESID 108 (C): HA 4.828 4.828 4.325 0.503 RESID 108 (C): CA 57.070 57.070 61.366 -4.296 RESID 108 (C): CB 40.994 40.994 27.596 13.399 RESID 108 (C): H 8.989 8.989 9.392 -0.403 RESID 109 (K): N 118.800 118.800 120.350 -1.550 RESID 109 (K): HA 4.384 4.384 4.129 0.255 RESID 109 (K): CA 58.418 58.418 58.542 -0.124 RESID 109 (K): CB 32.625 32.625 31.746 0.879 RESID 109 (K): H 8.374 8.374 8.027 0.347 RESID 110 (A): N 119.495 119.495 118.964 0.531 RESID 110 (A): HA 4.285 4.285 4.304 -0.019 RESID 110 (A): CA 52.221 52.221 52.069 0.152 RESID 110 (A): CB 19.837 19.837 19.973 -0.136 RESID 110 (A): H 7.777 7.777 7.854 -0.077 RESID 111 (G): N 107.111 107.111 105.990 1.121 RESID 111 (G): CA 47.745 47.745 45.132 2.613 RESID 111 (G): H 8.084 8.084 7.707 0.377 RESID 112 (M): N 118.682 118.682 117.865 0.817 RESID 112 (M): HA 5.426 5.426 4.591 0.835 RESID 112 (M): CA 53.755 53.755 53.976 -0.221 RESID 112 (M): CB 37.293 37.293 37.122 0.171 RESID 112 (M): H 7.731 7.731 7.798 -0.067 RESID 113 (A): N 123.295 123.295 121.755 1.540 RESID 113 (A): HA 5.297 5.297 5.047 0.250 RESID 113 (A): CA 50.306 50.306 51.032 -0.726 RESID 113 (A): CB 23.342 23.342 21.015 2.327 RESID 113 (A): H 9.225 9.225 8.260 0.965 RESID 114 (E): N 120.553 120.553 124.994 -4.441 RESID 114 (E): HA 5.348 5.348 4.368 0.980 RESID 114 (E): CA 54.721 54.721 55.000 -0.279 RESID 114 (E): CB 32.530 32.530 30.813 1.717 RESID 114 (E): H 8.840 8.840 8.650 0.190 N HA C CA CB H RESID 24 (N): -2.097 ----- 0.290 -0.256 -0.243 -0.101 RESID 25 (E): -4.748 0.022 1.684 0.436 -0.053 -0.098 RESID 26 (T): -3.879 -0.230 0.151 0.083 0.774 0.272 RESID 27 (S): -3.542 0.407 -1.022 -0.112 0.812 -0.265 RESID 29 (S): ----- 0.809 1.037 0.178 0.364 ----- RESID 30 (V): -5.185 0.673 0.126 -2.699 1.093 0.945 RESID 31 (T): -5.660 0.152 -0.406 2.279 0.302 0.049 RESID 32 (F): 4.409 -0.789 -0.835 0.877 0.475 0.022 RESID 33 (P): ----- -0.482 ----- 0.135 -0.656 ----- RESID 34 (K): -1.939 -0.163 ----- 0.441 -1.929 -0.401 RESID 35 (C): 0.398 0.201 ----- -2.835 13.118 -0.182 RESID 36 (E): -0.045 -0.130 ----- 0.744 0.005 0.127 RESID 37 (D): -3.281 -0.074 ----- 0.679 -1.147 0.710 RESID 38 (L): -1.971 0.261 ----- -0.443 0.518 -0.052 RESID 39 (D): -1.648 0.018 ----- -1.623 -1.795 -0.508 RESID 40 (A): -0.971 -0.021 ----- 0.722 -0.281 -0.104 RESID 41 (A): -2.883 -0.112 ----- 0.239 -0.362 -0.278 RESID 42 (G): 2.415 ----- ----- 0.506 ----- 0.605 RESID 43 (I): 3.022 0.267 ----- -2.031 -1.061 0.419 RESID 44 (A): 1.880 -0.123 ----- 0.295 0.863 0.346 RESID 45 (A): -2.168 0.037 ----- 0.120 0.150 -0.117 RESID 46 (S): 0.507 -0.106 ----- 0.707 -0.128 0.212 RESID 47 (V): 2.019 0.323 ----- 1.214 0.718 0.212 RESID 48 (K): -1.098 -0.341 ----- 1.036 0.689 -0.563 RESID 49 (R): -2.817 0.241 ----- -0.041 0.291 -0.131 RESID 50 (D): 0.901 -0.204 ----- 1.036 3.211 0.251 RESID 51 (Y): 2.345 ----- ----- 1.900 0.560 1.264 RESID 52 (Q): -3.270 0.126 -0.536 0.839 ----- -0.430 RESID 53 (Q): -5.304 ----- 0.287 -0.663 0.792 0.720 RESID 66 (V): ----- 0.062 ----- 1.535 -0.367 ----- RESID 67 (G): -0.493 ----- ----- 1.685 ----- 0.170 RESID 71 (P): ----- -0.425 -0.029 0.311 0.453 ----- RESID 72 (V): -0.540 0.083 -1.552 0.862 0.511 0.178 RESID 73 (A): -2.967 0.115 -0.697 -0.719 1.739 -0.207 RESID 74 (W): -1.429 -0.232 1.036 1.747 0.559 0.320 RESID 75 (V): ----- -0.251 -0.281 0.663 0.375 ----- RESID 76 (S): -0.365 -0.391 ----- -1.116 -1.504 -0.681 RESID 77 (L): -0.234 -0.296 ----- 0.291 0.287 -0.880 RESID 78 (Q): -2.160 0.000 ----- -0.534 -0.255 0.031 RESID 79 (D): -0.057 0.149 ----- 0.657 0.915 -0.217 RESID 80 (I): 0.254 0.376 ----- 1.595 2.779 -0.306 RESID 81 (Q): -0.098 0.108 ----- -0.098 -0.837 0.053 RESID 82 (G): 3.145 ----- ----- 0.748 ----- 0.207 RESID 83 (K): -0.804 -0.428 ----- 1.674 -0.318 -0.412 RESID 84 (D): -0.762 0.037 ----- -0.877 -1.071 0.042 RESID 85 (D): -5.263 -0.494 ----- 2.312 -2.089 0.098 RESID 86 (K): -1.620 -0.285 ----- -0.016 -1.227 -0.178 RESID 87 (W): -1.765 0.092 0.647 -0.372 0.471 -0.239 RESID 88 (S): 3.078 -0.591 ----- 1.348 -1.235 -0.143 RESID 89 (V): 1.199 0.060 ----- 0.700 2.673 1.180 RESID 90 (P): ----- -0.436 -0.558 -0.648 -0.731 ----- RESID 91 (L): 0.400 0.473 -2.682 -0.149 3.889 0.314 RESID 92 (T): ----- 0.703 ----- ----- ----- 0.926 RESID 93 (V): ----- -0.285 ----- 1.030 -0.503 ----- RESID 94 (R): -1.653 0.501 ----- -0.600 1.471 0.527 RESID 95 (G): 1.894 ----- ----- -0.013 ----- 0.541 RESID 96 (K): -0.511 -0.161 ----- 2.131 -0.179 -0.225 RESID 97 (S): -3.012 0.289 ----- 0.182 0.878 0.681 RESID 98 (A): -0.702 -0.458 ----- -0.061 1.558 -0.206 RESID 99 (D): -6.121 0.661 ----- -1.452 0.829 -0.181 RESID 100 (I): 3.929 -0.473 ----- -0.117 2.141 0.633 RESID 104 (V): ----- 0.491 ----- -2.055 -0.578 ----- RESID 105 (S): 0.847 0.138 ----- -1.310 -0.245 0.555 RESID 106 (V): -0.774 0.020 ----- -0.329 1.942 0.142 RESID 107 (D): -1.765 -0.110 ----- -1.346 0.010 0.366 RESID 108 (C): -4.872 0.503 ----- -4.296 13.399 -0.403 RESID 109 (K): -1.550 0.255 ----- -0.124 0.879 0.347 RESID 110 (A): 0.531 -0.019 ----- 0.152 -0.136 -0.077 RESID 111 (G): 1.121 ----- ----- 2.613 ----- 0.377 RESID 112 (M): 0.817 0.835 ----- -0.221 0.171 -0.067 RESID 113 (A): 1.540 0.250 ----- -0.726 2.327 0.965 RESID 114 (E): -4.441 0.980 ----- -0.279 1.717 0.190 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 63 Average Difference: 0.949 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 72 Average Difference: -0.065 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 18 Average Difference: 0.186 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 72 Average Difference: -0.129 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 2.611 ppm Count: 66 Average Difference: -0.731 +/- 2.526 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 64 Average Difference: -0.115 +/- 0.444 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 52.907 0.669 RESID 23 (N): CB 38.913 38.913 39.031 -0.118 RESID 24 (N): N 119.074 119.074 123.042 -3.968 RESID 24 (N): C 175.201 175.201 174.260 0.941 RESID 24 (N): CA 53.609 53.609 53.115 0.494 RESID 24 (N): CB 38.885 38.885 39.014 -0.130 RESID 24 (N): H 8.546 8.546 8.698 -0.152 RESID 25 (E): N 120.681 120.681 124.064 -3.383 RESID 25 (E): HA 4.512 4.512 4.606 -0.094 RESID 25 (E): C 176.957 176.957 176.514 0.443 RESID 25 (E): CA 57.107 57.107 56.191 0.915 RESID 25 (E): CB 30.502 30.502 32.247 -1.745 RESID 25 (E): H 8.431 8.431 8.607 -0.176 RESID 26 (T): N 113.493 113.493 117.588 -4.095 RESID 26 (T): HA 4.332 4.332 4.530 -0.198 RESID 26 (T): C 174.268 174.268 174.829 -0.561 RESID 26 (T): CA 61.970 61.970 62.515 -0.545 RESID 26 (T): CB 70.089 70.089 68.905 1.184 RESID 26 (T): H 8.198 8.198 8.641 -0.443 RESID 27 (S): N 117.653 117.653 116.265 1.388 RESID 27 (S): HA 5.077 5.077 4.559 0.518 RESID 27 (S): C 174.087 174.087 174.280 -0.193 RESID 27 (S): CA 57.821 57.821 58.056 -0.235 RESID 27 (S): CB 64.827 64.827 63.602 1.225 RESID 27 (S): H 8.180 8.180 7.900 0.280 RESID 29 (S): HA 5.455 5.455 4.560 0.895 RESID 29 (S): C 174.725 174.725 173.799 0.926 RESID 29 (S): CA 57.885 57.885 58.251 -0.366 RESID 29 (S): CB 63.990 63.990 63.086 0.904 RESID 30 (V): N 118.961 118.961 125.301 -6.340 RESID 30 (V): HA 5.002 5.002 4.344 0.658 RESID 30 (V): C 175.300 175.300 174.285 1.015 RESID 30 (V): CA 58.828 58.828 61.843 -3.015 RESID 30 (V): CB 36.058 36.058 34.423 1.635 RESID 30 (V): H 9.435 9.435 8.488 0.947 RESID 31 (T): N 116.623 116.623 122.432 -5.809 RESID 31 (T): HA 4.726 4.726 4.547 0.179 RESID 31 (T): C 173.102 173.102 173.360 -0.258 RESID 31 (T): CA 63.291 63.291 61.742 1.549 RESID 31 (T): CB 69.490 69.490 69.695 -0.205 RESID 31 (T): H 8.284 8.284 8.169 0.115 RESID 32 (F): N 129.214 129.214 122.063 7.151 RESID 32 (F): HA 4.167 4.167 4.954 -0.787 RESID 32 (F): C 172.082 172.082 172.761 -0.679 RESID 32 (F): CA 55.403 55.403 54.479 0.924 RESID 32 (F): CB 39.318 39.318 39.239 0.079 RESID 32 (F): H 8.029 8.029 8.062 -0.033 RESID 33 (P): HA 4.130 4.130 4.745 -0.615 RESID 33 (P): CA 62.885 62.885 62.525 0.360 RESID 33 (P): CB 31.435 31.435 32.293 -0.858 RESID 34 (K): N 120.291 120.291 121.651 -1.360 RESID 34 (K): HA 4.172 4.172 4.344 -0.172 RESID 34 (K): CA 58.877 58.877 57.831 1.046 RESID 34 (K): CB 31.852 31.852 33.758 -1.906 RESID 34 (K): H 7.980 7.980 8.557 -0.577 RESID 35 (C): N 116.206 116.206 115.687 0.519 RESID 35 (C): HA 5.081 5.081 4.873 0.208 RESID 35 (C): CA 54.045 54.045 57.056 -3.011 RESID 35 (C): CB 40.904 40.904 28.207 12.697 RESID 35 (C): H 8.056 8.056 7.555 0.501 RESID 36 (E): N 122.110 122.110 121.884 0.226 RESID 36 (E): HA 4.017 4.017 4.205 -0.188 RESID 36 (E): CA 59.377 59.377 58.601 0.776 RESID 36 (E): CB 29.852 29.852 29.779 0.073 RESID 36 (E): H 8.949 8.949 8.825 0.124 RESID 37 (D): N 115.460 115.460 118.873 -3.413 RESID 37 (D): HA 4.586 4.586 4.677 -0.091 RESID 37 (D): CA 54.947 54.947 54.308 0.639 RESID 37 (D): CB 40.051 40.051 41.490 -1.439 RESID 37 (D): H 8.947 8.947 8.284 0.663 RESID 38 (L): N 119.514 119.514 121.881 -2.367 RESID 38 (L): HA 4.550 4.550 4.307 0.243 RESID 38 (L): CA 54.800 54.800 55.183 -0.383 RESID 38 (L): CB 43.291 43.291 42.919 0.372 RESID 38 (L): H 7.468 7.468 7.529 -0.061 RESID 39 (D): N 118.819 118.819 120.808 -1.989 RESID 39 (D): HA 4.831 4.831 4.840 -0.009 RESID 39 (D): CA 51.261 51.261 53.308 -2.047 RESID 39 (D): CB 41.863 41.863 41.870 -0.007 RESID 39 (D): H 7.645 7.645 8.209 -0.564 RESID 40 (A): N 120.945 120.945 123.052 -2.107 RESID 40 (A): HA 3.202 3.202 3.225 -0.023 RESID 40 (A): CA 55.690 55.690 55.171 0.519 RESID 40 (A): CB 18.317 18.317 18.242 0.075 RESID 40 (A): H 8.457 8.457 8.460 -0.003 RESID 41 (A): N 117.582 117.582 120.314 -2.732 RESID 41 (A): HA 3.921 3.921 4.095 -0.174 RESID 41 (A): CA 55.042 55.042 55.008 0.034 RESID 41 (A): CB 17.773 17.773 18.007 -0.234 RESID 41 (A): H 7.944 7.944 8.442 -0.498 RESID 42 (G): N 109.614 109.614 107.381 2.233 RESID 42 (G): CA 47.069 47.069 46.687 0.382 RESID 42 (G): H 8.278 8.278 7.598 0.680 RESID 43 (I): N 126.734 126.734 123.527 3.207 RESID 43 (I): HA 3.731 3.731 3.463 0.268 RESID 43 (I): CA 61.614 61.614 63.868 -2.254 RESID 43 (I): CB 35.840 35.840 36.860 -1.020 RESID 43 (I): H 8.631 8.631 8.295 0.336 RESID 44 (A): N 123.871 123.871 121.484 2.387 RESID 44 (A): HA 3.676 3.676 3.887 -0.211 RESID 44 (A): CA 55.788 55.788 55.498 0.290 RESID 44 (A): CB 18.707 18.707 17.797 0.910 RESID 44 (A): H 8.347 8.347 8.030 0.317 RESID 45 (A): N 117.860 117.860 120.278 -2.418 RESID 45 (A): HA 4.047 4.047 4.006 0.041 RESID 45 (A): CA 55.068 55.068 55.024 0.044 RESID 45 (A): CB 18.177 18.177 18.099 0.078 RESID 45 (A): H 7.593 7.593 7.713 -0.120 RESID 46 (S): N 115.177 115.177 114.830 0.347 RESID 46 (S): HA 4.103 4.103 4.149 -0.046 RESID 46 (S): CA 62.044 62.044 61.950 0.094 RESID 46 (S): CB 63.061 63.061 63.409 -0.348 RESID 46 (S): H 8.086 8.086 8.196 -0.110 RESID 47 (V): N 123.762 123.762 122.888 0.874 RESID 47 (V): HA 3.831 3.831 3.536 0.295 RESID 47 (V): CA 67.401 67.401 65.616 1.785 RESID 47 (V): CB 31.775 31.775 31.685 0.090 RESID 47 (V): H 8.733 8.733 8.463 0.270 RESID 48 (K): N 118.412 118.412 120.573 -2.161 RESID 48 (K): HA 3.729 3.729 4.092 -0.363 RESID 48 (K): CA 61.242 61.242 60.663 0.579 RESID 48 (K): CB 32.696 32.696 32.197 0.499 RESID 48 (K): H 7.931 7.931 8.555 -0.624 RESID 49 (R): N 116.894 116.894 119.042 -2.148 RESID 49 (R): HA 4.123 4.123 3.963 0.160 RESID 49 (R): CA 59.414 59.414 59.394 0.021 RESID 49 (R): CB 30.338 30.338 29.930 0.408 RESID 49 (R): H 7.941 7.941 8.092 -0.151 RESID 50 (D): N 119.598 119.598 119.697 -0.099 RESID 50 (D): HA 4.161 4.161 4.370 -0.209 RESID 50 (D): CA 58.581 58.581 57.347 1.234 RESID 50 (D): CB 43.769 43.769 40.346 3.423 RESID 50 (D): H 8.250 8.250 8.047 0.203 RESID 51 (Y): N 119.757 119.757 118.057 1.700 RESID 51 (Y): CA 62.615 62.615 60.868 1.747 RESID 51 (Y): CB 38.668 38.668 38.128 0.540 RESID 51 (Y): H 8.680 8.680 7.638 1.042 RESID 52 (Q): N 115.572 115.572 117.860 -2.288 RESID 52 (Q): HA 4.126 4.126 4.077 0.049 RESID 52 (Q): C 178.235 178.235 178.122 0.113 RESID 52 (Q): CA 59.256 59.256 58.087 1.169 RESID 52 (Q): H 8.287 8.287 8.736 -0.449 RESID 53 (Q): N 114.416 114.416 118.393 -3.977 RESID 53 (Q): C 177.224 177.224 176.325 0.899 RESID 53 (Q): CA 57.673 57.673 57.405 0.268 RESID 53 (Q): CB 29.425 29.425 29.083 0.342 RESID 53 (Q): H 8.848 8.848 7.983 0.865 RESID 66 (V): HA 4.239 4.239 4.105 0.134 RESID 66 (V): CA 63.712 63.712 62.825 0.887 RESID 66 (V): CB 32.252 32.252 31.976 0.276 RESID 67 (G): N 108.542 108.542 107.413 1.129 RESID 67 (G): CA 45.910 45.910 44.566 1.344 RESID 67 (G): H 8.027 8.027 7.719 0.308 RESID 71 (P): HA 4.129 4.129 4.551 -0.422 RESID 71 (P): C 176.009 176.009 176.687 -0.678 RESID 71 (P): CA 62.889 62.889 63.241 -0.352 RESID 71 (P): CB 32.769 32.769 32.173 0.596 RESID 72 (V): N 123.129 123.129 124.933 -1.804 RESID 72 (V): HA 4.166 4.166 4.141 0.025 RESID 72 (V): C 174.364 174.364 175.137 -0.773 RESID 72 (V): CA 62.794 62.794 62.011 0.782 RESID 72 (V): CB 32.947 32.947 32.443 0.504 RESID 72 (V): H 8.537 8.537 8.252 0.285 RESID 73 (A): N 128.689 128.689 132.180 -3.491 RESID 73 (A): HA 5.437 5.437 5.244 0.193 RESID 73 (A): C 176.104 176.104 176.820 -0.716 RESID 73 (A): CA 50.307 50.307 51.006 -0.699 RESID 73 (A): CB 21.672 21.672 20.399 1.273 RESID 73 (A): H 8.272 8.272 8.557 -0.285 RESID 74 (W): N 122.550 122.550 122.408 0.142 RESID 74 (W): HA 4.890 4.890 5.050 -0.160 RESID 74 (W): C 174.515 174.515 173.692 0.823 RESID 74 (W): CA 56.883 56.883 54.513 2.370 RESID 74 (W): CB 32.120 32.120 31.164 0.956 RESID 74 (W): H 9.301 9.301 8.901 0.400 RESID 75 (V): HA 4.424 4.424 4.833 -0.409 RESID 75 (V): C 174.906 174.906 175.341 -0.435 RESID 75 (V): CA 60.326 60.326 59.546 0.780 RESID 75 (V): CB 34.985 34.985 34.307 0.678 RESID 76 (S): N 121.442 121.442 123.808 -2.366 RESID 76 (S): HA 4.427 4.427 4.383 0.044 RESID 76 (S): CA 55.979 55.979 57.394 -1.415 RESID 76 (S): CB 62.223 62.223 63.427 -1.204 RESID 76 (S): H 7.855 7.855 8.075 -0.220 RESID 77 (L): N 129.932 129.932 129.763 0.169 RESID 77 (L): HA 3.829 3.829 4.047 -0.218 RESID 77 (L): CA 58.257 58.257 58.566 -0.310 RESID 77 (L): CB 41.844 41.844 41.683 0.161 RESID 77 (L): H 8.256 8.256 9.146 -0.890 RESID 78 (Q): N 115.179 115.179 117.114 -1.935 RESID 78 (Q): HA 4.186 4.186 4.166 0.020 RESID 78 (Q): CA 57.730 57.730 57.876 -0.145 RESID 78 (Q): CB 28.156 28.156 28.327 -0.171 RESID 78 (Q): H 8.614 8.614 8.601 0.013 RESID 79 (D): N 116.803 116.803 117.323 -0.520 RESID 79 (D): HA 4.901 4.901 4.761 0.140 RESID 79 (D): CA 54.261 54.261 53.123 1.138 RESID 79 (D): CB 43.008 43.008 42.032 0.976 RESID 79 (D): H 7.486 7.486 7.650 -0.164 RESID 80 (I): N 121.887 121.887 121.727 0.160 RESID 80 (I): HA 4.344 4.344 3.904 0.440 RESID 80 (I): CA 63.397 63.397 61.895 1.502 RESID 80 (I): CB 38.796 38.796 36.149 2.647 RESID 80 (I): H 7.278 7.278 7.606 -0.328 RESID 81 (Q): N 126.140 126.140 126.278 -0.138 RESID 81 (Q): HA 4.983 4.983 4.821 0.162 RESID 81 (Q): CA 54.165 54.165 54.222 -0.057 RESID 81 (Q): CB 32.639 32.639 33.111 -0.472 RESID 81 (Q): H 8.318 8.318 8.320 -0.002 RESID 82 (G): N 111.215 111.215 108.091 3.124 RESID 82 (G): CA 45.844 45.844 44.851 0.993 RESID 82 (G): H 8.484 8.484 8.302 0.182 RESID 83 (K): N 119.467 119.467 120.308 -0.841 RESID 83 (K): HA 3.986 3.986 4.412 -0.426 RESID 83 (K): CA 56.248 56.248 54.734 1.514 RESID 83 (K): CB 34.501 34.501 35.102 -0.601 RESID 83 (K): H 7.669 7.669 8.042 -0.373 RESID 84 (D): N 124.240 124.240 123.382 0.858 RESID 84 (D): HA 4.181 4.181 4.184 -0.003 RESID 84 (D): CA 56.029 56.029 56.851 -0.822 RESID 84 (D): CB 39.258 39.258 40.291 -1.033 RESID 84 (D): H 9.052 9.052 8.929 0.123 RESID 85 (D): N 110.367 110.367 115.541 -5.174 RESID 85 (D): HA 4.240 4.240 4.661 -0.421 RESID 85 (D): CA 56.115 56.115 54.004 2.111 RESID 85 (D): CB 40.468 40.468 42.696 -2.228 RESID 85 (D): H 8.261 8.261 8.157 0.104 RESID 86 (K): N 119.587 119.587 121.467 -1.880 RESID 86 (K): HA 5.352 5.352 5.280 0.072 RESID 86 (K): CA 55.218 55.218 55.258 -0.040 RESID 86 (K): CB 34.418 34.418 34.250 0.168 RESID 86 (K): H 7.460 7.460 7.694 -0.234 RESID 87 (W): N 121.490 121.490 124.066 -2.576 RESID 87 (W): HA 5.307 5.307 5.159 0.148 RESID 87 (W): C 175.839 175.839 175.296 0.543 RESID 87 (W): CA 55.834 55.834 55.986 -0.152 RESID 87 (W): CB 34.217 34.217 33.523 0.694 RESID 87 (W): H 8.903 8.903 9.130 -0.227 RESID 88 (S): N 118.488 118.488 115.348 3.140 RESID 88 (S): HA 5.236 5.236 5.674 -0.438 RESID 88 (S): CA 57.197 57.197 56.389 0.808 RESID 88 (S): CB 63.945 63.945 64.733 -0.788 RESID 88 (S): H 9.382 9.382 9.453 -0.071 RESID 89 (V): N 127.693 127.693 127.706 -0.013 RESID 89 (V): HA 4.620 4.620 4.432 0.188 RESID 89 (V): CA 59.246 59.246 59.890 -0.644 RESID 89 (V): CB 35.649 35.649 32.853 2.796 RESID 89 (V): H 9.360 9.360 8.650 0.710 RESID 90 (P): HA 4.077 4.077 4.483 -0.406 RESID 90 (P): C 174.726 174.726 175.601 -0.875 RESID 90 (P): CA 61.967 61.967 62.199 -0.232 RESID 90 (P): CB 31.095 31.095 31.856 -0.761 RESID 91 (L): N 126.522 126.522 127.104 -0.582 RESID 91 (L): HA 4.818 4.818 4.384 0.434 RESID 91 (L): C 173.906 173.906 176.969 -3.063 RESID 91 (L): CA 53.978 53.978 54.621 -0.643 RESID 91 (L): CB 46.386 46.386 42.131 4.255 RESID 91 (L): H 8.767 8.767 8.281 0.486 RESID 92 (T): HA 5.105 5.105 4.435 0.670 RESID 92 (T): H 9.034 9.034 8.758 0.276 RESID 93 (V): HA 4.532 4.532 4.721 -0.189 RESID 93 (V): CA 61.333 61.333 60.758 0.575 RESID 93 (V): CB 33.826 33.826 33.979 -0.153 RESID 94 (R): N 126.565 126.565 127.743 -1.178 RESID 94 (R): HA 4.900 4.900 4.552 0.348 RESID 94 (R): CA 55.931 55.931 55.566 0.366 RESID 94 (R): CB 31.104 31.104 31.037 0.067 RESID 94 (R): H 8.833 8.833 8.329 0.504 RESID 95 (G): N 112.938 112.938 110.367 2.571 RESID 95 (G): CA 44.454 44.454 45.307 -0.853 RESID 95 (G): H 8.562 8.562 8.250 0.312 RESID 96 (K): N 119.229 119.229 121.408 -2.179 RESID 96 (K): HA 4.243 4.243 4.225 0.018 RESID 96 (K): CA 59.295 59.295 58.045 1.250 RESID 96 (K): CB 32.597 32.597 32.667 -0.070 RESID 96 (K): H 8.074 8.074 8.714 -0.640 RESID 97 (S): N 111.880 111.880 113.573 -1.693 RESID 97 (S): HA 4.625 4.625 4.539 0.086 RESID 97 (S): CA 58.593 58.593 57.621 0.972 RESID 97 (S): CB 64.106 64.106 63.478 0.628 RESID 97 (S): H 8.828 8.828 7.912 0.916 RESID 98 (A): N 122.995 122.995 124.789 -1.794 RESID 98 (A): HA 4.121 4.121 4.531 -0.410 RESID 98 (A): CA 51.218 51.218 51.988 -0.770 RESID 98 (A): CB 21.866 21.866 19.794 2.072 RESID 98 (A): H 7.341 7.341 7.248 0.093 RESID 99 (D): N 115.649 115.649 122.587 -6.938 RESID 99 (D): HA 5.435 5.435 4.787 0.648 RESID 99 (D): CA 52.144 52.144 53.867 -1.723 RESID 99 (D): CB 43.392 43.392 42.987 0.405 RESID 99 (D): H 8.206 8.206 8.557 -0.351 RESID 100 (I): N 120.032 120.032 124.172 -4.140 RESID 100 (I): HA 4.177 4.177 4.488 -0.311 RESID 100 (I): CA 60.560 60.560 60.807 -0.247 RESID 100 (I): CB 41.095 41.095 39.891 1.204 RESID 100 (I): H 9.039 9.039 8.254 0.785 RESID 104 (V): HA 4.779 4.779 4.435 0.344 RESID 104 (V): CA 61.192 61.192 62.250 -1.058 RESID 104 (V): CB 31.896 31.896 32.414 -0.518 RESID 105 (S): N 124.376 124.376 124.692 -0.316 RESID 105 (S): HA 5.393 5.393 4.901 0.492 RESID 105 (S): CA 56.419 56.419 57.977 -1.558 RESID 105 (S): CB 63.496 63.496 62.700 0.796 RESID 105 (S): H 8.973 8.973 8.526 0.447 RESID 106 (V): N 127.349 127.349 127.983 -0.634 RESID 106 (V): HA 4.090 4.090 4.318 -0.228 RESID 106 (V): CA 61.843 61.843 61.802 0.041 RESID 106 (V): CB 34.995 34.995 33.547 1.448 RESID 106 (V): H 9.254 9.254 9.326 -0.072 RESID 107 (D): N 126.522 126.522 128.035 -1.513 RESID 107 (D): HA 5.149 5.149 5.066 0.083 RESID 107 (D): CA 52.528 52.528 53.549 -1.021 RESID 107 (D): CB 41.694 41.694 42.912 -1.218 RESID 107 (D): H 8.877 8.877 8.839 0.038 RESID 108 (C): N 120.863 120.863 125.545 -4.682 RESID 108 (C): HA 4.828 4.828 4.357 0.471 RESID 108 (C): CA 57.070 57.070 60.924 -3.854 RESID 108 (C): CB 40.994 40.994 27.953 13.041 RESID 108 (C): H 8.989 8.989 9.383 -0.394 RESID 109 (K): N 118.800 118.800 119.486 -0.686 RESID 109 (K): HA 4.384 4.384 4.242 0.142 RESID 109 (K): CA 58.418 58.418 58.367 0.051 RESID 109 (K): CB 32.625 32.625 31.983 0.642 RESID 109 (K): H 8.374 8.374 8.773 -0.399 RESID 110 (A): N 119.495 119.495 119.263 0.232 RESID 110 (A): HA 4.285 4.285 4.456 -0.171 RESID 110 (A): CA 52.221 52.221 51.987 0.234 RESID 110 (A): CB 19.837 19.837 19.490 0.347 RESID 110 (A): H 7.777 7.777 7.713 0.064 RESID 111 (G): N 107.111 107.111 107.657 -0.546 RESID 111 (G): CA 47.745 47.745 45.177 2.568 RESID 111 (G): H 8.084 8.084 7.677 0.407 RESID 112 (M): N 118.682 118.682 118.155 0.527 RESID 112 (M): HA 5.426 5.426 4.660 0.766 RESID 112 (M): CA 53.755 53.755 54.124 -0.369 RESID 112 (M): CB 37.293 37.293 36.550 0.743 RESID 112 (M): H 7.731 7.731 7.845 -0.114 RESID 113 (A): N 123.295 123.295 121.986 1.309 RESID 113 (A): HA 5.297 5.297 5.258 0.039 RESID 113 (A): CA 50.306 50.306 51.330 -1.024 RESID 113 (A): CB 23.342 23.342 21.606 1.736 RESID 113 (A): H 9.225 9.225 8.332 0.893 RESID 114 (E): N 120.553 120.553 122.988 -2.435 RESID 114 (E): HA 5.348 5.348 4.631 0.717 RESID 114 (E): CA 54.721 54.721 54.777 -0.056 RESID 114 (E): CB 32.530 32.530 32.484 0.045 RESID 114 (E): H 8.840 8.840 8.467 0.373 N HA C CA CB H RESID 24 (N): -3.968 ----- 0.941 0.494 -0.130 -0.152 RESID 25 (E): -3.383 -0.094 0.443 0.915 -1.745 -0.176 RESID 26 (T): -4.095 -0.198 -0.561 -0.545 1.184 -0.443 RESID 27 (S): 1.388 0.518 -0.193 -0.235 1.225 0.280 RESID 29 (S): ----- 0.895 0.926 -0.366 0.904 ----- RESID 30 (V): -6.340 0.658 1.015 -3.015 1.635 0.947 RESID 31 (T): -5.809 0.179 -0.258 1.549 -0.205 0.115 RESID 32 (F): 7.151 -0.787 -0.679 0.924 0.079 -0.033 RESID 33 (P): ----- -0.615 ----- 0.360 -0.858 ----- RESID 34 (K): -1.360 -0.172 ----- 1.046 -1.906 -0.577 RESID 35 (C): 0.519 0.208 ----- -3.011 12.697 0.501 RESID 36 (E): 0.226 -0.188 ----- 0.776 0.073 0.124 RESID 37 (D): -3.413 -0.091 ----- 0.639 -1.439 0.663 RESID 38 (L): -2.367 0.243 ----- -0.383 0.372 -0.061 RESID 39 (D): -1.989 -0.009 ----- -2.047 -0.007 -0.564 RESID 40 (A): -2.107 -0.023 ----- 0.519 0.075 -0.003 RESID 41 (A): -2.732 -0.174 ----- 0.034 -0.234 -0.498 RESID 42 (G): 2.233 ----- ----- 0.382 ----- 0.680 RESID 43 (I): 3.207 0.268 ----- -2.254 -1.020 0.336 RESID 44 (A): 2.387 -0.211 ----- 0.290 0.910 0.317 RESID 45 (A): -2.418 0.041 ----- 0.044 0.078 -0.120 RESID 46 (S): 0.347 -0.046 ----- 0.094 -0.348 -0.110 RESID 47 (V): 0.874 0.295 ----- 1.785 0.090 0.270 RESID 48 (K): -2.161 -0.363 ----- 0.579 0.499 -0.624 RESID 49 (R): -2.148 0.160 ----- 0.021 0.408 -0.151 RESID 50 (D): -0.099 -0.209 ----- 1.234 3.423 0.203 RESID 51 (Y): 1.700 ----- ----- 1.747 0.540 1.042 RESID 52 (Q): -2.288 0.049 0.113 1.169 ----- -0.449 RESID 53 (Q): -3.977 ----- 0.899 0.268 0.342 0.865 RESID 66 (V): ----- 0.134 ----- 0.887 0.276 ----- RESID 67 (G): 1.129 ----- ----- 1.344 ----- 0.308 RESID 71 (P): ----- -0.422 -0.678 -0.352 0.596 ----- RESID 72 (V): -1.804 0.025 -0.773 0.782 0.504 0.285 RESID 73 (A): -3.491 0.193 -0.716 -0.699 1.273 -0.285 RESID 74 (W): 0.142 -0.160 0.823 2.370 0.956 0.400 RESID 75 (V): ----- -0.409 -0.435 0.780 0.678 ----- RESID 76 (S): -2.366 0.044 ----- -1.415 -1.204 -0.220 RESID 77 (L): 0.169 -0.218 ----- -0.310 0.161 -0.890 RESID 78 (Q): -1.935 0.020 ----- -0.145 -0.171 0.013 RESID 79 (D): -0.520 0.140 ----- 1.138 0.976 -0.164 RESID 80 (I): 0.160 0.440 ----- 1.502 2.647 -0.328 RESID 81 (Q): -0.138 0.162 ----- -0.057 -0.472 -0.002 RESID 82 (G): 3.124 ----- ----- 0.993 ----- 0.182 RESID 83 (K): -0.841 -0.426 ----- 1.514 -0.601 -0.373 RESID 84 (D): 0.858 -0.003 ----- -0.822 -1.033 0.123 RESID 85 (D): -5.174 -0.421 ----- 2.111 -2.228 0.104 RESID 86 (K): -1.880 0.072 ----- -0.040 0.168 -0.234 RESID 87 (W): -2.576 0.148 0.543 -0.152 0.694 -0.227 RESID 88 (S): 3.140 -0.438 ----- 0.808 -0.788 -0.071 RESID 89 (V): -0.013 0.188 ----- -0.644 2.796 0.710 RESID 90 (P): ----- -0.406 -0.875 -0.232 -0.761 ----- RESID 91 (L): -0.582 0.434 -3.063 -0.643 4.255 0.486 RESID 92 (T): ----- 0.670 ----- ----- ----- 0.276 RESID 93 (V): ----- -0.189 ----- 0.575 -0.153 ----- RESID 94 (R): -1.178 0.348 ----- 0.366 0.067 0.504 RESID 95 (G): 2.571 ----- ----- -0.853 ----- 0.312 RESID 96 (K): -2.179 0.018 ----- 1.250 -0.070 -0.640 RESID 97 (S): -1.693 0.086 ----- 0.972 0.628 0.916 RESID 98 (A): -1.794 -0.410 ----- -0.770 2.072 0.093 RESID 99 (D): -6.938 0.648 ----- -1.723 0.405 -0.351 RESID 100 (I): -4.140 -0.311 ----- -0.247 1.204 0.785 RESID 104 (V): ----- 0.344 ----- -1.058 -0.518 ----- RESID 105 (S): -0.316 0.492 ----- -1.558 0.796 0.447 RESID 106 (V): -0.634 -0.228 ----- 0.041 1.448 -0.072 RESID 107 (D): -1.513 0.083 ----- -1.021 -1.218 0.038 RESID 108 (C): -4.682 0.471 ----- -3.854 13.041 -0.394 RESID 109 (K): -0.686 0.142 ----- 0.051 0.642 -0.399 RESID 110 (A): 0.232 -0.171 ----- 0.234 0.347 0.064 RESID 111 (G): -0.546 ----- ----- 2.568 ----- 0.407 RESID 112 (M): 0.527 0.766 ----- -0.369 0.743 -0.114 RESID 113 (A): 1.309 0.039 ----- -1.024 1.736 0.893 RESID 114 (E): -2.435 0.717 ----- -0.056 0.045 0.373 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 63 Average Difference: 1.068 +/- 2.532 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 72 Average Difference: -0.064 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 18 Average Difference: 0.140 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 72 Average Difference: -0.082 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 2.535 ppm Count: 66 Average Difference: -0.704 +/- 2.454 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 64 Average Difference: -0.083 +/- 0.440 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 52.299 1.277 RESID 23 (N): CB 38.913 38.913 40.693 -1.780 RESID 24 (N): N 119.074 119.074 121.151 -2.077 RESID 24 (N): C 175.201 175.201 175.029 0.172 RESID 24 (N): CA 53.609 53.609 53.437 0.172 RESID 24 (N): CB 38.885 38.885 38.442 0.443 RESID 24 (N): H 8.546 8.546 8.747 -0.201 RESID 25 (E): N 120.681 120.681 122.895 -2.214 RESID 25 (E): HA 4.512 4.512 4.452 0.060 RESID 25 (E): C 176.957 176.957 176.035 0.922 RESID 25 (E): CA 57.107 57.107 56.326 0.781 RESID 25 (E): CB 30.502 30.502 30.150 0.352 RESID 25 (E): H 8.431 8.431 8.257 0.174 RESID 26 (T): N 113.493 113.493 113.489 0.004 RESID 26 (T): HA 4.332 4.332 4.394 -0.062 RESID 26 (T): C 174.268 174.268 174.544 -0.276 RESID 26 (T): CA 61.970 61.970 62.423 -0.453 RESID 26 (T): CB 70.089 70.089 68.747 1.342 RESID 26 (T): H 8.198 8.198 7.702 0.496 RESID 27 (S): N 117.653 117.653 121.924 -4.271 RESID 27 (S): HA 5.077 5.077 4.672 0.405 RESID 27 (S): C 174.087 174.087 174.623 -0.536 RESID 27 (S): CA 57.821 57.821 57.846 -0.025 RESID 27 (S): CB 64.827 64.827 64.058 0.769 RESID 27 (S): H 8.180 8.180 8.562 -0.382 RESID 29 (S): HA 5.455 5.455 4.696 0.759 RESID 29 (S): C 174.725 174.725 173.191 1.534 RESID 29 (S): CA 57.885 57.885 58.185 -0.300 RESID 29 (S): CB 63.990 63.990 63.597 0.393 RESID 30 (V): N 118.961 118.961 124.155 -5.194 RESID 30 (V): HA 5.002 5.002 4.338 0.664 RESID 30 (V): C 175.300 175.300 174.391 0.909 RESID 30 (V): CA 58.828 58.828 61.541 -2.712 RESID 30 (V): CB 36.058 36.058 34.528 1.530 RESID 30 (V): H 9.435 9.435 8.410 1.025 RESID 31 (T): N 116.623 116.623 123.513 -6.890 RESID 31 (T): HA 4.726 4.726 4.749 -0.023 RESID 31 (T): C 173.102 173.102 173.617 -0.515 RESID 31 (T): CA 63.291 63.291 61.886 1.405 RESID 31 (T): CB 69.490 69.490 68.648 0.842 RESID 31 (T): H 8.284 8.284 8.262 0.022 RESID 32 (F): N 129.214 129.214 123.051 6.163 RESID 32 (F): HA 4.167 4.167 4.913 -0.746 RESID 32 (F): C 172.082 172.082 172.443 -0.361 RESID 32 (F): CA 55.403 55.403 54.000 1.403 RESID 32 (F): CB 39.318 39.318 39.741 -0.423 RESID 32 (F): H 8.029 8.029 7.920 0.109 RESID 33 (P): HA 4.130 4.130 4.801 -0.671 RESID 33 (P): CA 62.885 62.885 62.367 0.518 RESID 33 (P): CB 31.435 31.435 32.307 -0.872 RESID 34 (K): N 120.291 120.291 122.121 -1.830 RESID 34 (K): HA 4.172 4.172 4.378 -0.206 RESID 34 (K): CA 58.877 58.877 57.712 1.165 RESID 34 (K): CB 31.852 31.852 33.724 -1.871 RESID 34 (K): H 7.980 7.980 8.895 -0.915 RESID 35 (C): N 116.206 116.206 117.054 -0.848 RESID 35 (C): HA 5.081 5.081 4.900 0.181 RESID 35 (C): CA 54.045 54.045 56.777 -2.732 RESID 35 (C): CB 40.904 40.904 28.130 12.774 RESID 35 (C): H 8.056 8.056 7.544 0.512 RESID 36 (E): N 122.110 122.110 124.631 -2.521 RESID 36 (E): HA 4.017 4.017 4.112 -0.095 RESID 36 (E): CA 59.377 59.377 58.766 0.611 RESID 36 (E): CB 29.852 29.852 29.818 0.034 RESID 36 (E): H 8.949 8.949 8.706 0.243 RESID 37 (D): N 115.460 115.460 118.653 -3.193 RESID 37 (D): HA 4.586 4.586 4.713 -0.127 RESID 37 (D): CA 54.947 54.947 54.136 0.811 RESID 37 (D): CB 40.051 40.051 41.233 -1.182 RESID 37 (D): H 8.947 8.947 8.198 0.749 RESID 38 (L): N 119.514 119.514 121.670 -2.156 RESID 38 (L): HA 4.550 4.550 4.260 0.290 RESID 38 (L): CA 54.800 54.800 55.425 -0.625 RESID 38 (L): CB 43.291 43.291 42.745 0.546 RESID 38 (L): H 7.468 7.468 7.549 -0.081 RESID 39 (D): N 118.819 118.819 121.069 -2.250 RESID 39 (D): HA 4.831 4.831 4.828 0.003 RESID 39 (D): CA 51.261 51.261 53.134 -1.873 RESID 39 (D): CB 41.863 41.863 43.994 -2.131 RESID 39 (D): H 7.645 7.645 8.133 -0.488 RESID 40 (A): N 120.945 120.945 122.094 -1.149 RESID 40 (A): HA 3.202 3.202 3.350 -0.148 RESID 40 (A): CA 55.690 55.690 55.111 0.579 RESID 40 (A): CB 18.317 18.317 18.700 -0.383 RESID 40 (A): H 8.457 8.457 8.622 -0.165 RESID 41 (A): N 117.582 117.582 120.425 -2.843 RESID 41 (A): HA 3.921 3.921 4.044 -0.123 RESID 41 (A): CA 55.042 55.042 54.830 0.212 RESID 41 (A): CB 17.773 17.773 18.129 -0.356 RESID 41 (A): H 7.944 7.944 8.270 -0.326 RESID 42 (G): N 109.614 109.614 107.205 2.409 RESID 42 (G): CA 47.069 47.069 46.560 0.509 RESID 42 (G): H 8.278 8.278 7.541 0.737 RESID 43 (I): N 126.734 126.734 123.639 3.095 RESID 43 (I): HA 3.731 3.731 3.424 0.307 RESID 43 (I): CA 61.614 61.614 63.402 -1.788 RESID 43 (I): CB 35.840 35.840 36.803 -0.963 RESID 43 (I): H 8.631 8.631 8.171 0.460 RESID 44 (A): N 123.871 123.871 121.196 2.675 RESID 44 (A): HA 3.676 3.676 3.875 -0.199 RESID 44 (A): CA 55.788 55.788 55.480 0.307 RESID 44 (A): CB 18.707 18.707 17.756 0.951 RESID 44 (A): H 8.347 8.347 8.016 0.331 RESID 45 (A): N 117.860 117.860 119.991 -2.131 RESID 45 (A): HA 4.047 4.047 4.032 0.015 RESID 45 (A): CA 55.068 55.068 54.806 0.262 RESID 45 (A): CB 18.177 18.177 18.035 0.142 RESID 45 (A): H 7.593 7.593 7.692 -0.099 RESID 46 (S): N 115.177 115.177 114.807 0.370 RESID 46 (S): HA 4.103 4.103 4.199 -0.096 RESID 46 (S): CA 62.044 62.044 61.375 0.669 RESID 46 (S): CB 63.061 63.061 63.160 -0.099 RESID 46 (S): H 8.086 8.086 7.916 0.170 RESID 47 (V): N 123.762 123.762 122.355 1.407 RESID 47 (V): HA 3.831 3.831 3.512 0.319 RESID 47 (V): CA 67.401 67.401 66.894 0.507 RESID 47 (V): CB 31.775 31.775 31.706 0.069 RESID 47 (V): H 8.733 8.733 8.487 0.246 RESID 48 (K): N 118.412 118.412 119.253 -0.841 RESID 48 (K): HA 3.729 3.729 4.007 -0.278 RESID 48 (K): CA 61.242 61.242 60.065 1.177 RESID 48 (K): CB 32.696 32.696 31.955 0.741 RESID 48 (K): H 7.931 7.931 8.182 -0.251 RESID 49 (R): N 116.894 116.894 119.025 -2.131 RESID 49 (R): HA 4.123 4.123 3.922 0.201 RESID 49 (R): CA 59.414 59.414 59.318 0.096 RESID 49 (R): CB 30.338 30.338 30.075 0.263 RESID 49 (R): H 7.941 7.941 8.083 -0.142 RESID 50 (D): N 119.598 119.598 119.305 0.293 RESID 50 (D): HA 4.161 4.161 4.349 -0.188 RESID 50 (D): CA 58.581 58.581 57.038 1.543 RESID 50 (D): CB 43.769 43.769 40.393 3.376 RESID 50 (D): H 8.250 8.250 8.005 0.245 RESID 51 (Y): N 119.757 119.757 116.975 2.782 RESID 51 (Y): CA 62.615 62.615 60.649 1.966 RESID 51 (Y): CB 38.668 38.668 38.509 0.159 RESID 51 (Y): H 8.680 8.680 7.432 1.248 RESID 52 (Q): N 115.572 115.572 120.507 -4.935 RESID 52 (Q): HA 4.126 4.126 3.979 0.147 RESID 52 (Q): C 178.235 178.235 177.846 0.389 RESID 52 (Q): CA 59.256 59.256 58.814 0.442 RESID 52 (Q): H 8.287 8.287 8.420 -0.133 RESID 53 (Q): N 114.416 114.416 117.880 -3.464 RESID 53 (Q): C 177.224 177.224 177.322 -0.098 RESID 53 (Q): CA 57.673 57.673 56.687 0.986 RESID 53 (Q): CB 29.425 29.425 28.758 0.667 RESID 53 (Q): H 8.848 8.848 8.160 0.688 RESID 66 (V): HA 4.239 4.239 3.956 0.283 RESID 66 (V): CA 63.712 63.712 63.570 0.142 RESID 66 (V): CB 32.252 32.252 31.522 0.730 RESID 67 (G): N 108.542 108.542 105.867 2.675 RESID 67 (G): CA 45.910 45.910 44.785 1.125 RESID 67 (G): H 8.027 8.027 7.623 0.404 RESID 71 (P): HA 4.129 4.129 4.785 -0.656 RESID 71 (P): C 176.009 176.009 176.595 -0.586 RESID 71 (P): CA 62.889 62.889 62.616 0.273 RESID 71 (P): CB 32.769 32.769 32.576 0.193 RESID 72 (V): N 123.129 123.129 124.670 -1.541 RESID 72 (V): HA 4.166 4.166 4.283 -0.117 RESID 72 (V): C 174.364 174.364 175.242 -0.878 RESID 72 (V): CA 62.794 62.794 61.359 1.435 RESID 72 (V): CB 32.947 32.947 33.756 -0.809 RESID 72 (V): H 8.537 8.537 8.167 0.370 RESID 73 (A): N 128.689 128.689 131.653 -2.964 RESID 73 (A): HA 5.437 5.437 5.293 0.144 RESID 73 (A): C 176.104 176.104 176.956 -0.852 RESID 73 (A): CA 50.307 50.307 51.164 -0.857 RESID 73 (A): CB 21.672 21.672 20.632 1.040 RESID 73 (A): H 8.272 8.272 8.638 -0.366 RESID 74 (W): N 122.550 122.550 121.480 1.070 RESID 74 (W): HA 4.890 4.890 5.026 -0.136 RESID 74 (W): C 174.515 174.515 173.582 0.933 RESID 74 (W): CA 56.883 56.883 55.229 1.654 RESID 74 (W): CB 32.120 32.120 31.148 0.972 RESID 74 (W): H 9.301 9.301 9.062 0.239 RESID 75 (V): HA 4.424 4.424 4.238 0.186 RESID 75 (V): C 174.906 174.906 174.951 -0.045 RESID 75 (V): CA 60.326 60.326 60.386 -0.060 RESID 75 (V): CB 34.985 34.985 34.091 0.894 RESID 76 (S): N 121.442 121.442 122.339 -0.897 RESID 76 (S): HA 4.427 4.427 4.547 -0.120 RESID 76 (S): CA 55.979 55.979 56.820 -0.841 RESID 76 (S): CB 62.223 62.223 63.545 -1.322 RESID 76 (S): H 7.855 7.855 8.272 -0.417 RESID 77 (L): N 129.932 129.932 130.010 -0.078 RESID 77 (L): HA 3.829 3.829 4.116 -0.287 RESID 77 (L): CA 58.257 58.257 58.111 0.146 RESID 77 (L): CB 41.844 41.844 41.533 0.311 RESID 77 (L): H 8.256 8.256 9.151 -0.895 RESID 78 (Q): N 115.179 115.179 117.577 -2.398 RESID 78 (Q): HA 4.186 4.186 4.157 0.029 RESID 78 (Q): CA 57.730 57.730 58.336 -0.606 RESID 78 (Q): CB 28.156 28.156 28.371 -0.215 RESID 78 (Q): H 8.614 8.614 8.529 0.085 RESID 79 (D): N 116.803 116.803 116.735 0.068 RESID 79 (D): HA 4.901 4.901 4.723 0.178 RESID 79 (D): CA 54.261 54.261 53.110 1.151 RESID 79 (D): CB 43.008 43.008 41.689 1.319 RESID 79 (D): H 7.486 7.486 7.713 -0.227 RESID 80 (I): N 121.887 121.887 121.472 0.415 RESID 80 (I): HA 4.344 4.344 3.966 0.378 RESID 80 (I): CA 63.397 63.397 61.924 1.473 RESID 80 (I): CB 38.796 38.796 36.129 2.667 RESID 80 (I): H 7.278 7.278 7.578 -0.300 RESID 81 (Q): N 126.140 126.140 127.773 -1.633 RESID 81 (Q): HA 4.983 4.983 4.859 0.124 RESID 81 (Q): CA 54.165 54.165 54.263 -0.098 RESID 81 (Q): CB 32.639 32.639 33.122 -0.483 RESID 81 (Q): H 8.318 8.318 8.185 0.133 RESID 82 (G): N 111.215 111.215 107.560 3.655 RESID 82 (G): CA 45.844 45.844 45.014 0.830 RESID 82 (G): H 8.484 8.484 8.158 0.326 RESID 83 (K): N 119.467 119.467 120.784 -1.317 RESID 83 (K): HA 3.986 3.986 4.537 -0.551 RESID 83 (K): CA 56.248 56.248 54.956 1.292 RESID 83 (K): CB 34.501 34.501 35.320 -0.819 RESID 83 (K): H 7.669 7.669 8.276 -0.607 RESID 84 (D): N 124.240 124.240 123.632 0.608 RESID 84 (D): HA 4.181 4.181 4.226 -0.045 RESID 84 (D): CA 56.029 56.029 56.834 -0.805 RESID 84 (D): CB 39.258 39.258 40.336 -1.078 RESID 84 (D): H 9.052 9.052 9.009 0.043 RESID 85 (D): N 110.367 110.367 116.226 -5.859 RESID 85 (D): HA 4.240 4.240 4.528 -0.288 RESID 85 (D): CA 56.115 56.115 53.792 2.323 RESID 85 (D): CB 40.468 40.468 42.592 -2.123 RESID 85 (D): H 8.261 8.261 8.400 -0.139 RESID 86 (K): N 119.587 119.587 121.639 -2.052 RESID 86 (K): HA 5.352 5.352 5.650 -0.298 RESID 86 (K): CA 55.218 55.218 55.135 0.083 RESID 86 (K): CB 34.418 34.418 34.110 0.308 RESID 86 (K): H 7.460 7.460 7.889 -0.429 RESID 87 (W): N 121.490 121.490 124.318 -2.828 RESID 87 (W): HA 5.307 5.307 5.298 0.009 RESID 87 (W): C 175.839 175.839 175.943 -0.104 RESID 87 (W): CA 55.834 55.834 55.980 -0.146 RESID 87 (W): CB 34.217 34.217 33.338 0.879 RESID 87 (W): H 8.903 8.903 9.173 -0.270 RESID 88 (S): N 118.488 118.488 116.088 2.400 RESID 88 (S): HA 5.236 5.236 5.604 -0.368 RESID 88 (S): CA 57.197 57.197 56.769 0.428 RESID 88 (S): CB 63.945 63.945 65.002 -1.058 RESID 88 (S): H 9.382 9.382 9.372 0.010 RESID 89 (V): N 127.693 127.693 127.698 -0.005 RESID 89 (V): HA 4.620 4.620 4.378 0.242 RESID 89 (V): CA 59.246 59.246 59.722 -0.476 RESID 89 (V): CB 35.649 35.649 32.020 3.629 RESID 89 (V): H 9.360 9.360 8.887 0.473 RESID 90 (P): HA 4.077 4.077 4.385 -0.308 RESID 90 (P): C 174.726 174.726 176.181 -1.455 RESID 90 (P): CA 61.967 61.967 62.361 -0.394 RESID 90 (P): CB 31.095 31.095 32.099 -1.004 RESID 91 (L): N 126.522 126.522 118.889 7.633 RESID 91 (L): HA 4.818 4.818 4.629 0.189 RESID 91 (L): C 173.906 173.906 175.880 -1.974 RESID 91 (L): CA 53.978 53.978 54.433 -0.455 RESID 91 (L): CB 46.386 46.386 41.057 5.329 RESID 91 (L): H 8.767 8.767 8.240 0.527 RESID 92 (T): HA 5.105 5.105 4.416 0.689 RESID 92 (T): H 9.034 9.034 8.172 0.862 RESID 93 (V): HA 4.532 4.532 5.071 -0.539 RESID 93 (V): CA 61.333 61.333 59.383 1.950 RESID 93 (V): CB 33.826 33.826 35.615 -1.789 RESID 94 (R): N 126.565 126.565 126.917 -0.352 RESID 94 (R): HA 4.900 4.900 4.623 0.277 RESID 94 (R): CA 55.931 55.931 55.540 0.391 RESID 94 (R): CB 31.104 31.104 30.502 0.602 RESID 94 (R): H 8.833 8.833 8.957 -0.124 RESID 95 (G): N 112.938 112.938 111.694 1.244 RESID 95 (G): CA 44.454 44.454 44.513 -0.059 RESID 95 (G): H 8.562 8.562 8.304 0.258 RESID 96 (K): N 119.229 119.229 121.628 -2.399 RESID 96 (K): HA 4.243 4.243 4.442 -0.199 RESID 96 (K): CA 59.295 59.295 57.234 2.061 RESID 96 (K): CB 32.597 32.597 32.788 -0.191 RESID 96 (K): H 8.074 8.074 8.456 -0.382 RESID 97 (S): N 111.880 111.880 115.068 -3.188 RESID 97 (S): HA 4.625 4.625 4.363 0.262 RESID 97 (S): CA 58.593 58.593 58.511 0.082 RESID 97 (S): CB 64.106 64.106 63.521 0.585 RESID 97 (S): H 8.828 8.828 8.022 0.806 RESID 98 (A): N 122.995 122.995 124.235 -1.240 RESID 98 (A): HA 4.121 4.121 4.500 -0.379 RESID 98 (A): CA 51.218 51.218 51.691 -0.473 RESID 98 (A): CB 21.866 21.866 19.694 2.172 RESID 98 (A): H 7.341 7.341 7.387 -0.046 RESID 99 (D): N 115.649 115.649 119.998 -4.349 RESID 99 (D): HA 5.435 5.435 4.834 0.601 RESID 99 (D): CA 52.144 52.144 53.644 -1.500 RESID 99 (D): CB 43.392 43.392 43.338 0.054 RESID 99 (D): H 8.206 8.206 8.368 -0.162 RESID 100 (I): N 120.032 120.032 118.819 1.213 RESID 100 (I): HA 4.177 4.177 4.757 -0.580 RESID 100 (I): CA 60.560 60.560 60.530 0.030 RESID 100 (I): CB 41.095 41.095 41.084 0.011 RESID 100 (I): H 9.039 9.039 8.340 0.699 RESID 104 (V): HA 4.779 4.779 5.108 -0.329 RESID 104 (V): CA 61.192 61.192 60.810 0.382 RESID 104 (V): CB 31.896 31.896 35.373 -3.477 RESID 105 (S): N 124.376 124.376 122.759 1.617 RESID 105 (S): HA 5.393 5.393 5.364 0.029 RESID 105 (S): CA 56.419 56.419 57.562 -1.143 RESID 105 (S): CB 63.496 63.496 63.389 0.107 RESID 105 (S): H 8.973 8.973 9.285 -0.312 RESID 106 (V): N 127.349 127.349 128.419 -1.070 RESID 106 (V): HA 4.090 4.090 4.283 -0.193 RESID 106 (V): CA 61.843 61.843 62.394 -0.551 RESID 106 (V): CB 34.995 34.995 32.926 2.069 RESID 106 (V): H 9.254 9.254 9.284 -0.030 RESID 107 (D): N 126.522 126.522 128.768 -2.246 RESID 107 (D): HA 5.149 5.149 4.950 0.199 RESID 107 (D): CA 52.528 52.528 53.846 -1.319 RESID 107 (D): CB 41.694 41.694 42.293 -0.599 RESID 107 (D): H 8.877 8.877 8.738 0.139 RESID 108 (C): N 120.863 120.863 125.859 -4.996 RESID 108 (C): HA 4.828 4.828 4.314 0.514 RESID 108 (C): CA 57.070 57.070 61.059 -3.989 RESID 108 (C): CB 40.994 40.994 27.944 13.050 RESID 108 (C): H 8.989 8.989 9.179 -0.190 RESID 109 (K): N 118.800 118.800 120.047 -1.247 RESID 109 (K): HA 4.384 4.384 4.187 0.197 RESID 109 (K): CA 58.418 58.418 58.531 -0.113 RESID 109 (K): CB 32.625 32.625 31.885 0.740 RESID 109 (K): H 8.374 8.374 9.203 -0.829 RESID 110 (A): N 119.495 119.495 118.936 0.559 RESID 110 (A): HA 4.285 4.285 4.442 -0.157 RESID 110 (A): CA 52.221 52.221 51.941 0.280 RESID 110 (A): CB 19.837 19.837 19.828 0.009 RESID 110 (A): H 7.777 7.777 7.709 0.068 RESID 111 (G): N 107.111 107.111 106.504 0.607 RESID 111 (G): CA 47.745 47.745 45.118 2.627 RESID 111 (G): H 8.084 8.084 7.621 0.463 RESID 112 (M): N 118.682 118.682 118.007 0.675 RESID 112 (M): HA 5.426 5.426 4.690 0.736 RESID 112 (M): CA 53.755 53.755 54.151 -0.396 RESID 112 (M): CB 37.293 37.293 36.712 0.581 RESID 112 (M): H 7.731 7.731 7.808 -0.077 RESID 113 (A): N 123.295 123.295 121.721 1.574 RESID 113 (A): HA 5.297 5.297 5.362 -0.065 RESID 113 (A): CA 50.306 50.306 51.688 -1.381 RESID 113 (A): CB 23.342 23.342 21.522 1.820 RESID 113 (A): H 9.225 9.225 8.336 0.889 RESID 114 (E): N 120.553 120.553 125.143 -4.590 RESID 114 (E): HA 5.348 5.348 4.767 0.581 RESID 114 (E): CA 54.721 54.721 54.490 0.230 RESID 114 (E): CB 32.530 32.530 31.892 0.638 RESID 114 (E): H 8.840 8.840 8.596 0.244 N HA C CA CB H RESID 24 (N): -2.077 ----- 0.172 0.172 0.443 -0.201 RESID 25 (E): -2.214 0.060 0.922 0.781 0.352 0.174 RESID 26 (T): 0.004 -0.062 -0.276 -0.453 1.342 0.496 RESID 27 (S): -4.271 0.405 -0.536 -0.025 0.769 -0.382 RESID 29 (S): ----- 0.759 1.534 -0.300 0.393 ----- RESID 30 (V): -5.194 0.664 0.909 -2.712 1.530 1.025 RESID 31 (T): -6.890 -0.023 -0.515 1.405 0.842 0.022 RESID 32 (F): 6.163 -0.746 -0.361 1.403 -0.423 0.109 RESID 33 (P): ----- -0.671 ----- 0.518 -0.872 ----- RESID 34 (K): -1.830 -0.206 ----- 1.165 -1.871 -0.915 RESID 35 (C): -0.848 0.181 ----- -2.732 12.774 0.512 RESID 36 (E): -2.521 -0.095 ----- 0.611 0.034 0.243 RESID 37 (D): -3.193 -0.127 ----- 0.811 -1.182 0.749 RESID 38 (L): -2.156 0.290 ----- -0.625 0.546 -0.081 RESID 39 (D): -2.250 0.003 ----- -1.873 -2.131 -0.488 RESID 40 (A): -1.149 -0.148 ----- 0.579 -0.383 -0.165 RESID 41 (A): -2.843 -0.123 ----- 0.212 -0.356 -0.326 RESID 42 (G): 2.409 ----- ----- 0.509 ----- 0.737 RESID 43 (I): 3.095 0.307 ----- -1.788 -0.963 0.460 RESID 44 (A): 2.675 -0.199 ----- 0.307 0.951 0.331 RESID 45 (A): -2.131 0.015 ----- 0.262 0.142 -0.099 RESID 46 (S): 0.370 -0.096 ----- 0.669 -0.099 0.170 RESID 47 (V): 1.407 0.319 ----- 0.507 0.069 0.246 RESID 48 (K): -0.841 -0.278 ----- 1.177 0.741 -0.251 RESID 49 (R): -2.131 0.201 ----- 0.096 0.263 -0.142 RESID 50 (D): 0.293 -0.188 ----- 1.543 3.376 0.245 RESID 51 (Y): 2.782 ----- ----- 1.966 0.159 1.248 RESID 52 (Q): -4.935 0.147 0.389 0.442 ----- -0.133 RESID 53 (Q): -3.464 ----- -0.098 0.986 0.667 0.688 RESID 66 (V): ----- 0.283 ----- 0.142 0.730 ----- RESID 67 (G): 2.675 ----- ----- 1.125 ----- 0.404 RESID 71 (P): ----- -0.656 -0.586 0.273 0.193 ----- RESID 72 (V): -1.541 -0.117 -0.878 1.435 -0.809 0.370 RESID 73 (A): -2.964 0.144 -0.852 -0.857 1.040 -0.366 RESID 74 (W): 1.070 -0.136 0.933 1.654 0.972 0.239 RESID 75 (V): ----- 0.186 -0.045 -0.060 0.894 ----- RESID 76 (S): -0.897 -0.120 ----- -0.841 -1.322 -0.417 RESID 77 (L): -0.078 -0.287 ----- 0.146 0.311 -0.895 RESID 78 (Q): -2.398 0.029 ----- -0.606 -0.215 0.085 RESID 79 (D): 0.068 0.178 ----- 1.151 1.319 -0.227 RESID 80 (I): 0.415 0.378 ----- 1.473 2.667 -0.300 RESID 81 (Q): -1.633 0.124 ----- -0.098 -0.483 0.133 RESID 82 (G): 3.655 ----- ----- 0.830 ----- 0.326 RESID 83 (K): -1.317 -0.551 ----- 1.292 -0.819 -0.607 RESID 84 (D): 0.608 -0.045 ----- -0.805 -1.078 0.043 RESID 85 (D): -5.859 -0.288 ----- 2.323 -2.123 -0.139 RESID 86 (K): -2.052 -0.298 ----- 0.083 0.308 -0.429 RESID 87 (W): -2.828 0.009 -0.104 -0.146 0.879 -0.270 RESID 88 (S): 2.400 -0.368 ----- 0.428 -1.058 0.010 RESID 89 (V): -0.005 0.242 ----- -0.476 3.629 0.473 RESID 90 (P): ----- -0.308 -1.455 -0.394 -1.004 ----- RESID 91 (L): 7.633 0.189 -1.974 -0.455 5.329 0.527 RESID 92 (T): ----- 0.689 ----- ----- ----- 0.862 RESID 93 (V): ----- -0.539 ----- 1.950 -1.789 ----- RESID 94 (R): -0.352 0.277 ----- 0.391 0.602 -0.124 RESID 95 (G): 1.244 ----- ----- -0.059 ----- 0.258 RESID 96 (K): -2.399 -0.199 ----- 2.061 -0.191 -0.382 RESID 97 (S): -3.188 0.262 ----- 0.082 0.585 0.806 RESID 98 (A): -1.240 -0.379 ----- -0.473 2.172 -0.046 RESID 99 (D): -4.349 0.601 ----- -1.500 0.054 -0.162 RESID 100 (I): 1.213 -0.580 ----- 0.030 0.011 0.699 RESID 104 (V): ----- -0.329 ----- 0.382 -3.477 ----- RESID 105 (S): 1.617 0.029 ----- -1.143 0.107 -0.312 RESID 106 (V): -1.070 -0.193 ----- -0.551 2.069 -0.030 RESID 107 (D): -2.246 0.199 ----- -1.319 -0.599 0.139 RESID 108 (C): -4.996 0.514 ----- -3.989 13.050 -0.190 RESID 109 (K): -1.247 0.197 ----- -0.113 0.740 -0.829 RESID 110 (A): 0.559 -0.157 ----- 0.280 0.009 0.068 RESID 111 (G): 0.607 ----- ----- 2.627 ----- 0.463 RESID 112 (M): 0.675 0.736 ----- -0.396 0.581 -0.077 RESID 113 (A): 1.574 -0.065 ----- -1.381 1.820 0.889 RESID 114 (E): -4.590 0.581 ----- 0.230 0.638 0.244 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 63 Average Difference: 0.841 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 72 Average Difference: -0.040 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 18 Average Difference: 0.157 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 72 Average Difference: -0.161 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 2.651 ppm Count: 66 Average Difference: -0.622 +/- 2.597 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 64 Average Difference: -0.086 +/- 0.458 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 53.592 -0.016 RESID 23 (N): CB 38.913 38.913 38.387 0.526 RESID 24 (N): N 119.074 119.074 119.133 -0.059 RESID 24 (N): C 175.201 175.201 173.872 1.329 RESID 24 (N): CA 53.609 53.609 53.349 0.260 RESID 24 (N): CB 38.885 38.885 38.464 0.421 RESID 24 (N): H 8.546 8.546 8.512 0.034 RESID 25 (E): N 120.681 120.681 120.908 -0.227 RESID 25 (E): HA 4.512 4.512 4.414 0.098 RESID 25 (E): C 176.957 176.957 176.529 0.428 RESID 25 (E): CA 57.107 57.107 55.630 1.477 RESID 25 (E): CB 30.502 30.502 29.932 0.570 RESID 25 (E): H 8.431 8.431 8.285 0.146 RESID 26 (T): N 113.493 113.493 116.548 -3.055 RESID 26 (T): HA 4.332 4.332 4.551 -0.219 RESID 26 (T): C 174.268 174.268 174.461 -0.193 RESID 26 (T): CA 61.970 61.970 61.406 0.564 RESID 26 (T): CB 70.089 70.089 69.023 1.066 RESID 26 (T): H 8.198 8.198 8.420 -0.222 RESID 27 (S): N 117.653 117.653 121.008 -3.355 RESID 27 (S): HA 5.077 5.077 4.606 0.471 RESID 27 (S): C 174.087 174.087 174.813 -0.726 RESID 27 (S): CA 57.821 57.821 58.324 -0.503 RESID 27 (S): CB 64.827 64.827 63.769 1.058 RESID 27 (S): H 8.180 8.180 8.667 -0.487 RESID 29 (S): HA 5.455 5.455 4.612 0.843 RESID 29 (S): C 174.725 174.725 173.752 0.973 RESID 29 (S): CA 57.885 57.885 57.934 -0.049 RESID 29 (S): CB 63.990 63.990 62.873 1.117 RESID 30 (V): N 118.961 118.961 124.545 -5.584 RESID 30 (V): HA 5.002 5.002 4.449 0.553 RESID 30 (V): C 175.300 175.300 175.251 0.049 RESID 30 (V): CA 58.828 58.828 61.544 -2.716 RESID 30 (V): CB 36.058 36.058 33.725 2.333 RESID 30 (V): H 9.435 9.435 8.208 1.227 RESID 31 (T): N 116.623 116.623 120.969 -4.346 RESID 31 (T): HA 4.726 4.726 4.540 0.186 RESID 31 (T): C 173.102 173.102 174.101 -0.999 RESID 31 (T): CA 63.291 63.291 61.471 1.820 RESID 31 (T): CB 69.490 69.490 68.706 0.784 RESID 31 (T): H 8.284 8.284 8.442 -0.158 RESID 32 (F): N 129.214 129.214 124.726 4.488 RESID 32 (F): HA 4.167 4.167 4.982 -0.815 RESID 32 (F): C 172.082 172.082 172.891 -0.809 RESID 32 (F): CA 55.403 55.403 53.983 1.420 RESID 32 (F): CB 39.318 39.318 39.785 -0.467 RESID 32 (F): H 8.029 8.029 7.829 0.200 RESID 33 (P): HA 4.130 4.130 4.784 -0.654 RESID 33 (P): CA 62.885 62.885 62.521 0.364 RESID 33 (P): CB 31.435 31.435 32.205 -0.770 RESID 34 (K): N 120.291 120.291 122.585 -2.294 RESID 34 (K): HA 4.172 4.172 4.377 -0.204 RESID 34 (K): CA 58.877 58.877 58.161 0.716 RESID 34 (K): CB 31.852 31.852 33.847 -1.995 RESID 34 (K): H 7.980 7.980 8.597 -0.617 RESID 35 (C): N 116.206 116.206 115.974 0.232 RESID 35 (C): HA 5.081 5.081 4.896 0.185 RESID 35 (C): CA 54.045 54.045 56.868 -2.823 RESID 35 (C): CB 40.904 40.904 27.705 13.199 RESID 35 (C): H 8.056 8.056 8.283 -0.227 RESID 36 (E): N 122.110 122.110 124.242 -2.132 RESID 36 (E): HA 4.017 4.017 4.187 -0.170 RESID 36 (E): CA 59.377 59.377 58.702 0.675 RESID 36 (E): CB 29.852 29.852 29.744 0.108 RESID 36 (E): H 8.949 8.949 8.719 0.230 RESID 37 (D): N 115.460 115.460 118.752 -3.292 RESID 37 (D): HA 4.586 4.586 4.729 -0.143 RESID 37 (D): CA 54.947 54.947 54.225 0.722 RESID 37 (D): CB 40.051 40.051 41.334 -1.283 RESID 37 (D): H 8.947 8.947 8.326 0.621 RESID 38 (L): N 119.514 119.514 122.095 -2.581 RESID 38 (L): HA 4.550 4.550 4.320 0.230 RESID 38 (L): CA 54.800 54.800 55.359 -0.559 RESID 38 (L): CB 43.291 43.291 42.658 0.633 RESID 38 (L): H 7.468 7.468 7.548 -0.080 RESID 39 (D): N 118.819 118.819 121.349 -2.530 RESID 39 (D): HA 4.831 4.831 4.829 0.002 RESID 39 (D): CA 51.261 51.261 53.076 -1.815 RESID 39 (D): CB 41.863 41.863 43.557 -1.694 RESID 39 (D): H 7.645 7.645 8.096 -0.451 RESID 40 (A): N 120.945 120.945 122.691 -1.746 RESID 40 (A): HA 3.202 3.202 3.309 -0.107 RESID 40 (A): CA 55.690 55.690 54.968 0.722 RESID 40 (A): CB 18.317 18.317 18.405 -0.088 RESID 40 (A): H 8.457 8.457 8.481 -0.024 RESID 41 (A): N 117.582 117.582 120.283 -2.701 RESID 41 (A): HA 3.921 3.921 4.100 -0.179 RESID 41 (A): CA 55.042 55.042 54.924 0.118 RESID 41 (A): CB 17.773 17.773 18.057 -0.284 RESID 41 (A): H 7.944 7.944 8.383 -0.439 RESID 42 (G): N 109.614 109.614 107.166 2.448 RESID 42 (G): CA 47.069 47.069 46.527 0.542 RESID 42 (G): H 8.278 8.278 7.569 0.709 RESID 43 (I): N 126.734 126.734 123.845 2.889 RESID 43 (I): HA 3.731 3.731 3.494 0.237 RESID 43 (I): CA 61.614 61.614 63.406 -1.792 RESID 43 (I): CB 35.840 35.840 36.906 -1.066 RESID 43 (I): H 8.631 8.631 8.113 0.518 RESID 44 (A): N 123.871 123.871 122.227 1.644 RESID 44 (A): HA 3.676 3.676 3.828 -0.152 RESID 44 (A): CA 55.788 55.788 55.713 0.075 RESID 44 (A): CB 18.707 18.707 17.910 0.797 RESID 44 (A): H 8.347 8.347 7.996 0.351 RESID 45 (A): N 117.860 117.860 120.123 -2.263 RESID 45 (A): HA 4.047 4.047 4.110 -0.063 RESID 45 (A): CA 55.068 55.068 54.896 0.172 RESID 45 (A): CB 18.177 18.177 18.138 0.039 RESID 45 (A): H 7.593 7.593 7.448 0.145 RESID 46 (S): N 115.177 115.177 114.957 0.220 RESID 46 (S): HA 4.103 4.103 4.184 -0.081 RESID 46 (S): CA 62.044 62.044 61.665 0.379 RESID 46 (S): CB 63.061 63.061 63.162 -0.101 RESID 46 (S): H 8.086 8.086 7.915 0.171 RESID 47 (V): N 123.762 123.762 121.982 1.780 RESID 47 (V): HA 3.831 3.831 3.465 0.366 RESID 47 (V): CA 67.401 67.401 66.684 0.717 RESID 47 (V): CB 31.775 31.775 31.576 0.199 RESID 47 (V): H 8.733 8.733 8.535 0.198 RESID 48 (K): N 118.412 118.412 120.062 -1.650 RESID 48 (K): HA 3.729 3.729 4.091 -0.362 RESID 48 (K): CA 61.242 61.242 60.438 0.804 RESID 48 (K): CB 32.696 32.696 32.186 0.510 RESID 48 (K): H 7.931 7.931 8.306 -0.375 RESID 49 (R): N 116.894 116.894 119.112 -2.218 RESID 49 (R): HA 4.123 4.123 4.000 0.123 RESID 49 (R): CA 59.414 59.414 59.533 -0.119 RESID 49 (R): CB 30.338 30.338 30.036 0.302 RESID 49 (R): H 7.941 7.941 8.040 -0.099 RESID 50 (D): N 119.598 119.598 118.983 0.615 RESID 50 (D): HA 4.161 4.161 4.389 -0.228 RESID 50 (D): CA 58.581 58.581 57.962 0.619 RESID 50 (D): CB 43.769 43.769 40.626 3.143 RESID 50 (D): H 8.250 8.250 8.054 0.196 RESID 51 (Y): N 119.757 119.757 116.959 2.798 RESID 51 (Y): CA 62.615 62.615 60.543 2.072 RESID 51 (Y): CB 38.668 38.668 38.295 0.373 RESID 51 (Y): H 8.680 8.680 7.364 1.316 RESID 52 (Q): N 115.572 115.572 118.771 -3.199 RESID 52 (Q): HA 4.126 4.126 3.967 0.159 RESID 52 (Q): C 178.235 178.235 177.921 0.314 RESID 52 (Q): CA 59.256 59.256 59.070 0.186 RESID 52 (Q): H 8.287 8.287 8.141 0.146 RESID 53 (Q): N 114.416 114.416 114.708 -0.292 RESID 53 (Q): C 177.224 177.224 176.334 0.890 RESID 53 (Q): CA 57.673 57.673 56.496 1.177 RESID 53 (Q): CB 29.425 29.425 29.055 0.370 RESID 53 (Q): H 8.848 8.848 7.923 0.925 RESID 66 (V): HA 4.239 4.239 3.760 0.479 RESID 66 (V): CA 63.712 63.712 64.529 -0.817 RESID 66 (V): CB 32.252 32.252 31.112 1.140 RESID 67 (G): N 108.542 108.542 108.404 0.138 RESID 67 (G): CA 45.910 45.910 45.533 0.377 RESID 67 (G): H 8.027 8.027 8.233 -0.206 RESID 71 (P): HA 4.129 4.129 4.336 -0.207 RESID 71 (P): C 176.009 176.009 176.145 -0.136 RESID 71 (P): CA 62.889 62.889 62.845 0.044 RESID 71 (P): CB 32.769 32.769 32.107 0.662 RESID 72 (V): N 123.129 123.129 123.848 -0.719 RESID 72 (V): HA 4.166 4.166 4.143 0.023 RESID 72 (V): C 174.364 174.364 175.383 -1.019 RESID 72 (V): CA 62.794 62.794 61.557 1.237 RESID 72 (V): CB 32.947 32.947 31.321 1.626 RESID 72 (V): H 8.537 8.537 8.483 0.054 RESID 73 (A): N 128.689 128.689 132.235 -3.546 RESID 73 (A): HA 5.437 5.437 5.088 0.349 RESID 73 (A): C 176.104 176.104 176.728 -0.624 RESID 73 (A): CA 50.307 50.307 51.246 -0.939 RESID 73 (A): CB 21.672 21.672 20.342 1.330 RESID 73 (A): H 8.272 8.272 8.585 -0.313 RESID 74 (W): N 122.550 122.550 123.492 -0.942 RESID 74 (W): HA 4.890 4.890 5.106 -0.216 RESID 74 (W): C 174.515 174.515 173.534 0.981 RESID 74 (W): CA 56.883 56.883 54.619 2.264 RESID 74 (W): CB 32.120 32.120 31.592 0.528 RESID 74 (W): H 9.301 9.301 9.030 0.271 RESID 75 (V): HA 4.424 4.424 4.280 0.144 RESID 75 (V): C 174.906 174.906 174.879 0.027 RESID 75 (V): CA 60.326 60.326 60.043 0.283 RESID 75 (V): CB 34.985 34.985 34.705 0.280 RESID 76 (S): N 121.442 121.442 121.249 0.193 RESID 76 (S): HA 4.427 4.427 4.657 -0.230 RESID 76 (S): CA 55.979 55.979 56.401 -0.422 RESID 76 (S): CB 62.223 62.223 63.657 -1.433 RESID 76 (S): H 7.855 7.855 8.563 -0.708 RESID 77 (L): N 129.932 129.932 129.703 0.229 RESID 77 (L): HA 3.829 3.829 4.155 -0.326 RESID 77 (L): CA 58.257 58.257 57.893 0.364 RESID 77 (L): CB 41.844 41.844 41.575 0.269 RESID 77 (L): H 8.256 8.256 9.122 -0.866 RESID 78 (Q): N 115.179 115.179 117.510 -2.331 RESID 78 (Q): HA 4.186 4.186 4.173 0.013 RESID 78 (Q): CA 57.730 57.730 58.209 -0.479 RESID 78 (Q): CB 28.156 28.156 28.478 -0.322 RESID 78 (Q): H 8.614 8.614 8.489 0.125 RESID 79 (D): N 116.803 116.803 116.613 0.190 RESID 79 (D): HA 4.901 4.901 4.759 0.142 RESID 79 (D): CA 54.261 54.261 53.742 0.519 RESID 79 (D): CB 43.008 43.008 42.514 0.494 RESID 79 (D): H 7.486 7.486 7.723 -0.237 RESID 80 (I): N 121.887 121.887 121.524 0.363 RESID 80 (I): HA 4.344 4.344 3.942 0.402 RESID 80 (I): CA 63.397 63.397 61.697 1.700 RESID 80 (I): CB 38.796 38.796 36.014 2.782 RESID 80 (I): H 7.278 7.278 7.639 -0.361 RESID 81 (Q): N 126.140 126.140 126.210 -0.070 RESID 81 (Q): HA 4.983 4.983 4.859 0.124 RESID 81 (Q): CA 54.165 54.165 54.217 -0.052 RESID 81 (Q): CB 32.639 32.639 33.264 -0.625 RESID 81 (Q): H 8.318 8.318 8.296 0.022 RESID 82 (G): N 111.215 111.215 107.984 3.231 RESID 82 (G): CA 45.844 45.844 45.010 0.834 RESID 82 (G): H 8.484 8.484 8.290 0.194 RESID 83 (K): N 119.467 119.467 120.301 -0.834 RESID 83 (K): HA 3.986 3.986 4.443 -0.457 RESID 83 (K): CA 56.248 56.248 54.678 1.570 RESID 83 (K): CB 34.501 34.501 35.223 -0.722 RESID 83 (K): H 7.669 7.669 8.037 -0.368 RESID 84 (D): N 124.240 124.240 122.609 1.631 RESID 84 (D): HA 4.181 4.181 4.225 -0.044 RESID 84 (D): CA 56.029 56.029 56.811 -0.782 RESID 84 (D): CB 39.258 39.258 40.419 -1.161 RESID 84 (D): H 9.052 9.052 8.988 0.064 RESID 85 (D): N 110.367 110.367 114.509 -4.142 RESID 85 (D): HA 4.240 4.240 4.613 -0.373 RESID 85 (D): CA 56.115 56.115 54.164 1.951 RESID 85 (D): CB 40.468 40.468 42.788 -2.320 RESID 85 (D): H 8.261 8.261 8.381 -0.120 RESID 86 (K): N 119.587 119.587 121.833 -2.246 RESID 86 (K): HA 5.352 5.352 5.661 -0.309 RESID 86 (K): CA 55.218 55.218 55.228 -0.010 RESID 86 (K): CB 34.418 34.418 34.118 0.300 RESID 86 (K): H 7.460 7.460 7.713 -0.253 RESID 87 (W): N 121.490 121.490 124.698 -3.208 RESID 87 (W): HA 5.307 5.307 5.179 0.128 RESID 87 (W): C 175.839 175.839 175.788 0.051 RESID 87 (W): CA 55.834 55.834 56.026 -0.192 RESID 87 (W): CB 34.217 34.217 33.102 1.115 RESID 87 (W): H 8.903 8.903 9.239 -0.336 RESID 88 (S): N 118.488 118.488 115.587 2.901 RESID 88 (S): HA 5.236 5.236 5.684 -0.448 RESID 88 (S): CA 57.197 57.197 56.184 1.013 RESID 88 (S): CB 63.945 63.945 65.025 -1.079 RESID 88 (S): H 9.382 9.382 9.428 -0.046 RESID 89 (V): N 127.693 127.693 127.268 0.425 RESID 89 (V): HA 4.620 4.620 4.482 0.138 RESID 89 (V): CA 59.246 59.246 59.679 -0.433 RESID 89 (V): CB 35.649 35.649 32.350 3.299 RESID 89 (V): H 9.360 9.360 8.415 0.945 RESID 90 (P): HA 4.077 4.077 4.432 -0.355 RESID 90 (P): C 174.726 174.726 175.910 -1.184 RESID 90 (P): CA 61.967 61.967 62.475 -0.508 RESID 90 (P): CB 31.095 31.095 32.125 -1.030 RESID 91 (L): N 126.522 126.522 119.937 6.585 RESID 91 (L): HA 4.818 4.818 4.475 0.343 RESID 91 (L): C 173.906 173.906 176.231 -2.325 RESID 91 (L): CA 53.978 53.978 54.795 -0.817 RESID 91 (L): CB 46.386 46.386 41.099 5.287 RESID 91 (L): H 8.767 8.767 8.157 0.610 RESID 92 (T): HA 5.105 5.105 4.370 0.735 RESID 92 (T): H 9.034 9.034 7.947 1.087 RESID 93 (V): HA 4.532 4.532 4.966 -0.434 RESID 93 (V): CA 61.333 61.333 58.933 2.400 RESID 93 (V): CB 33.826 33.826 35.033 -1.207 RESID 94 (R): N 126.565 126.565 126.823 -0.258 RESID 94 (R): HA 4.900 4.900 4.460 0.441 RESID 94 (R): CA 55.931 55.931 54.881 1.050 RESID 94 (R): CB 31.104 31.104 28.892 2.212 RESID 94 (R): H 8.833 8.833 8.692 0.141 RESID 95 (G): N 112.938 112.938 111.584 1.354 RESID 95 (G): CA 44.454 44.454 44.515 -0.061 RESID 95 (G): H 8.562 8.562 8.000 0.562 RESID 96 (K): N 119.229 119.229 122.483 -3.254 RESID 96 (K): HA 4.243 4.243 4.244 -0.001 RESID 96 (K): CA 59.295 59.295 57.579 1.716 RESID 96 (K): CB 32.597 32.597 32.750 -0.153 RESID 96 (K): H 8.074 8.074 8.454 -0.380 RESID 97 (S): N 111.880 111.880 112.592 -0.712 RESID 97 (S): HA 4.625 4.625 4.469 0.156 RESID 97 (S): CA 58.593 58.593 57.201 1.392 RESID 97 (S): CB 64.106 64.106 63.209 0.897 RESID 97 (S): H 8.828 8.828 7.926 0.902 RESID 98 (A): N 122.995 122.995 124.265 -1.270 RESID 98 (A): HA 4.121 4.121 4.496 -0.375 RESID 98 (A): CA 51.218 51.218 51.440 -0.222 RESID 98 (A): CB 21.866 21.866 20.251 1.615 RESID 98 (A): H 7.341 7.341 7.036 0.305 RESID 99 (D): N 115.649 115.649 121.514 -5.865 RESID 99 (D): HA 5.435 5.435 4.899 0.536 RESID 99 (D): CA 52.144 52.144 53.577 -1.433 RESID 99 (D): CB 43.392 43.392 43.120 0.272 RESID 99 (D): H 8.206 8.206 8.350 -0.144 RESID 100 (I): N 120.032 120.032 117.171 2.861 RESID 100 (I): HA 4.177 4.177 4.404 -0.227 RESID 100 (I): CA 60.560 60.560 58.917 1.643 RESID 100 (I): CB 41.095 41.095 39.797 1.298 RESID 100 (I): H 9.039 9.039 8.227 0.812 RESID 104 (V): HA 4.779 4.779 4.352 0.427 RESID 104 (V): CA 61.192 61.192 63.098 -1.906 RESID 104 (V): CB 31.896 31.896 32.298 -0.402 RESID 105 (S): N 124.376 124.376 124.956 -0.580 RESID 105 (S): HA 5.393 5.393 5.147 0.246 RESID 105 (S): CA 56.419 56.419 57.751 -1.332 RESID 105 (S): CB 63.496 63.496 63.504 -0.008 RESID 105 (S): H 8.973 8.973 8.650 0.323 RESID 106 (V): N 127.349 127.349 128.740 -1.391 RESID 106 (V): HA 4.090 4.090 4.356 -0.266 RESID 106 (V): CA 61.843 61.843 61.658 0.185 RESID 106 (V): CB 34.995 34.995 32.230 2.765 RESID 106 (V): H 9.254 9.254 9.180 0.074 RESID 107 (D): N 126.522 126.522 128.987 -2.465 RESID 107 (D): HA 5.149 5.149 5.026 0.123 RESID 107 (D): CA 52.528 52.528 54.097 -1.569 RESID 107 (D): CB 41.694 41.694 41.461 0.233 RESID 107 (D): H 8.877 8.877 8.503 0.374 RESID 108 (C): N 120.863 120.863 125.905 -5.042 RESID 108 (C): HA 4.828 4.828 4.329 0.499 RESID 108 (C): CA 57.070 57.070 61.183 -4.113 RESID 108 (C): CB 40.994 40.994 27.695 13.299 RESID 108 (C): H 8.989 8.989 9.341 -0.352 RESID 109 (K): N 118.800 118.800 120.289 -1.489 RESID 109 (K): HA 4.384 4.384 4.171 0.213 RESID 109 (K): CA 58.418 58.418 58.469 -0.051 RESID 109 (K): CB 32.625 32.625 31.964 0.661 RESID 109 (K): H 8.374 8.374 8.929 -0.555 RESID 110 (A): N 119.495 119.495 119.350 0.145 RESID 110 (A): HA 4.285 4.285 4.348 -0.063 RESID 110 (A): CA 52.221 52.221 52.248 -0.027 RESID 110 (A): CB 19.837 19.837 20.188 -0.351 RESID 110 (A): H 7.777 7.777 7.762 0.015 RESID 111 (G): N 107.111 107.111 106.066 1.045 RESID 111 (G): CA 47.745 47.745 44.896 2.849 RESID 111 (G): H 8.084 8.084 7.699 0.385 RESID 112 (M): N 118.682 118.682 118.322 0.360 RESID 112 (M): HA 5.426 5.426 4.603 0.823 RESID 112 (M): CA 53.755 53.755 54.133 -0.378 RESID 112 (M): CB 37.293 37.293 37.176 0.117 RESID 112 (M): H 7.731 7.731 7.832 -0.101 RESID 113 (A): N 123.295 123.295 121.713 1.582 RESID 113 (A): HA 5.297 5.297 5.353 -0.056 RESID 113 (A): CA 50.306 50.306 51.572 -1.266 RESID 113 (A): CB 23.342 23.342 21.415 1.927 RESID 113 (A): H 9.225 9.225 8.433 0.792 RESID 114 (E): N 120.553 120.553 124.758 -4.205 RESID 114 (E): HA 5.348 5.348 4.710 0.638 RESID 114 (E): CA 54.721 54.721 54.920 -0.200 RESID 114 (E): CB 32.530 32.530 30.988 1.542 RESID 114 (E): H 8.840 8.840 8.696 0.144 N HA C CA CB H RESID 24 (N): -0.059 ----- 1.329 0.260 0.421 0.034 RESID 25 (E): -0.227 0.098 0.428 1.477 0.570 0.146 RESID 26 (T): -3.055 -0.219 -0.193 0.564 1.066 -0.222 RESID 27 (S): -3.355 0.471 -0.726 -0.503 1.058 -0.487 RESID 29 (S): ----- 0.843 0.973 -0.049 1.117 ----- RESID 30 (V): -5.584 0.553 0.049 -2.716 2.333 1.227 RESID 31 (T): -4.346 0.186 -0.999 1.820 0.784 -0.158 RESID 32 (F): 4.488 -0.815 -0.809 1.420 -0.467 0.200 RESID 33 (P): ----- -0.654 ----- 0.364 -0.770 ----- RESID 34 (K): -2.294 -0.204 ----- 0.716 -1.995 -0.617 RESID 35 (C): 0.232 0.185 ----- -2.823 13.199 -0.227 RESID 36 (E): -2.132 -0.170 ----- 0.675 0.108 0.230 RESID 37 (D): -3.292 -0.143 ----- 0.722 -1.283 0.621 RESID 38 (L): -2.581 0.230 ----- -0.559 0.633 -0.080 RESID 39 (D): -2.530 0.002 ----- -1.815 -1.694 -0.451 RESID 40 (A): -1.746 -0.107 ----- 0.722 -0.088 -0.024 RESID 41 (A): -2.701 -0.179 ----- 0.118 -0.284 -0.439 RESID 42 (G): 2.448 ----- ----- 0.542 ----- 0.709 RESID 43 (I): 2.889 0.237 ----- -1.792 -1.066 0.518 RESID 44 (A): 1.644 -0.152 ----- 0.075 0.797 0.351 RESID 45 (A): -2.263 -0.063 ----- 0.172 0.039 0.145 RESID 46 (S): 0.220 -0.081 ----- 0.379 -0.101 0.171 RESID 47 (V): 1.780 0.366 ----- 0.717 0.199 0.198 RESID 48 (K): -1.650 -0.362 ----- 0.804 0.510 -0.375 RESID 49 (R): -2.218 0.123 ----- -0.119 0.302 -0.099 RESID 50 (D): 0.615 -0.228 ----- 0.619 3.143 0.196 RESID 51 (Y): 2.798 ----- ----- 2.072 0.373 1.316 RESID 52 (Q): -3.199 0.159 0.314 0.186 ----- 0.146 RESID 53 (Q): -0.292 ----- 0.890 1.177 0.370 0.925 RESID 66 (V): ----- 0.479 ----- -0.817 1.140 ----- RESID 67 (G): 0.138 ----- ----- 0.377 ----- -0.206 RESID 71 (P): ----- -0.207 -0.136 0.044 0.662 ----- RESID 72 (V): -0.719 0.023 -1.019 1.237 1.626 0.054 RESID 73 (A): -3.546 0.349 -0.624 -0.939 1.330 -0.313 RESID 74 (W): -0.942 -0.216 0.981 2.264 0.528 0.271 RESID 75 (V): ----- 0.144 0.027 0.283 0.280 ----- RESID 76 (S): 0.193 -0.230 ----- -0.422 -1.433 -0.708 RESID 77 (L): 0.229 -0.326 ----- 0.364 0.269 -0.866 RESID 78 (Q): -2.331 0.013 ----- -0.479 -0.322 0.125 RESID 79 (D): 0.190 0.142 ----- 0.519 0.494 -0.237 RESID 80 (I): 0.363 0.402 ----- 1.700 2.782 -0.361 RESID 81 (Q): -0.070 0.124 ----- -0.052 -0.625 0.022 RESID 82 (G): 3.231 ----- ----- 0.834 ----- 0.194 RESID 83 (K): -0.834 -0.457 ----- 1.570 -0.722 -0.368 RESID 84 (D): 1.631 -0.044 ----- -0.782 -1.161 0.064 RESID 85 (D): -4.142 -0.373 ----- 1.951 -2.320 -0.120 RESID 86 (K): -2.246 -0.309 ----- -0.010 0.300 -0.253 RESID 87 (W): -3.208 0.128 0.051 -0.192 1.115 -0.336 RESID 88 (S): 2.901 -0.448 ----- 1.013 -1.079 -0.046 RESID 89 (V): 0.425 0.138 ----- -0.433 3.299 0.945 RESID 90 (P): ----- -0.355 -1.184 -0.508 -1.030 ----- RESID 91 (L): 6.585 0.343 -2.325 -0.817 5.287 0.610 RESID 92 (T): ----- 0.735 ----- ----- ----- 1.087 RESID 93 (V): ----- -0.434 ----- 2.400 -1.207 ----- RESID 94 (R): -0.258 0.441 ----- 1.050 2.212 0.141 RESID 95 (G): 1.354 ----- ----- -0.061 ----- 0.562 RESID 96 (K): -3.254 -0.001 ----- 1.716 -0.153 -0.380 RESID 97 (S): -0.712 0.156 ----- 1.392 0.897 0.902 RESID 98 (A): -1.270 -0.375 ----- -0.222 1.615 0.305 RESID 99 (D): -5.865 0.536 ----- -1.433 0.272 -0.144 RESID 100 (I): 2.861 -0.227 ----- 1.643 1.298 0.812 RESID 104 (V): ----- 0.427 ----- -1.906 -0.402 ----- RESID 105 (S): -0.580 0.246 ----- -1.332 -0.008 0.323 RESID 106 (V): -1.391 -0.266 ----- 0.185 2.765 0.074 RESID 107 (D): -2.465 0.123 ----- -1.569 0.233 0.374 RESID 108 (C): -5.042 0.499 ----- -4.113 13.299 -0.352 RESID 109 (K): -1.489 0.213 ----- -0.051 0.661 -0.555 RESID 110 (A): 0.145 -0.063 ----- -0.027 -0.351 0.015 RESID 111 (G): 1.045 ----- ----- 2.849 ----- 0.385 RESID 112 (M): 0.360 0.823 ----- -0.378 0.117 -0.101 RESID 113 (A): 1.582 -0.056 ----- -1.266 1.927 0.792 RESID 114 (E): -4.205 0.638 ----- -0.200 1.542 0.144 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 63 Average Difference: 0.758 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 72 Average Difference: -0.074 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 18 Average Difference: 0.165 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 72 Average Difference: -0.147 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 2.687 ppm Count: 66 Average Difference: -0.832 +/- 2.574 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 64 Average Difference: -0.106 +/- 0.476 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 52.754 0.822 RESID 23 (N): CB 38.913 38.913 37.962 0.951 RESID 24 (N): N 119.074 119.074 119.383 -0.309 RESID 24 (N): C 175.201 175.201 174.756 0.445 RESID 24 (N): CA 53.609 53.609 53.117 0.492 RESID 24 (N): CB 38.885 38.885 39.353 -0.468 RESID 24 (N): H 8.546 8.546 8.333 0.213 RESID 25 (E): N 120.681 120.681 121.458 -0.777 RESID 25 (E): HA 4.512 4.512 4.231 0.281 RESID 25 (E): C 176.957 176.957 175.817 1.140 RESID 25 (E): CA 57.107 57.107 57.175 -0.068 RESID 25 (E): CB 30.502 30.502 29.412 1.091 RESID 25 (E): H 8.431 8.431 8.125 0.306 RESID 26 (T): N 113.493 113.493 120.511 -7.018 RESID 26 (T): HA 4.332 4.332 4.605 -0.273 RESID 26 (T): C 174.268 174.268 173.460 0.808 RESID 26 (T): CA 61.970 61.970 62.643 -0.673 RESID 26 (T): CB 70.089 70.089 69.376 0.713 RESID 26 (T): H 8.198 8.198 8.293 -0.096 RESID 27 (S): N 117.653 117.653 123.378 -5.725 RESID 27 (S): HA 5.077 5.077 4.627 0.450 RESID 27 (S): C 174.087 174.087 174.402 -0.315 RESID 27 (S): CA 57.821 57.821 58.204 -0.383 RESID 27 (S): CB 64.827 64.827 63.696 1.131 RESID 27 (S): H 8.180 8.180 8.448 -0.268 RESID 29 (S): HA 5.455 5.455 4.627 0.828 RESID 29 (S): C 174.725 174.725 173.678 1.047 RESID 29 (S): CA 57.885 57.885 57.744 0.141 RESID 29 (S): CB 63.990 63.990 62.933 1.057 RESID 30 (V): N 118.961 118.961 123.120 -4.159 RESID 30 (V): HA 5.002 5.002 4.488 0.514 RESID 30 (V): C 175.300 175.300 174.655 0.645 RESID 30 (V): CA 58.828 58.828 61.817 -2.989 RESID 30 (V): CB 36.058 36.058 33.359 2.699 RESID 30 (V): H 9.435 9.435 8.323 1.112 RESID 31 (T): N 116.623 116.623 120.319 -3.696 RESID 31 (T): HA 4.726 4.726 4.539 0.187 RESID 31 (T): C 173.102 173.102 173.789 -0.687 RESID 31 (T): CA 63.291 63.291 61.553 1.738 RESID 31 (T): CB 69.490 69.490 69.198 0.291 RESID 31 (T): H 8.284 8.284 8.385 -0.101 RESID 32 (F): N 129.214 129.214 123.052 6.162 RESID 32 (F): HA 4.167 4.167 5.009 -0.842 RESID 32 (F): C 172.082 172.082 172.721 -0.639 RESID 32 (F): CA 55.403 55.403 54.500 0.903 RESID 32 (F): CB 39.318 39.318 39.059 0.259 RESID 32 (F): H 8.029 8.029 8.082 -0.053 RESID 33 (P): HA 4.130 4.130 4.783 -0.653 RESID 33 (P): CA 62.885 62.885 62.528 0.357 RESID 33 (P): CB 31.435 31.435 32.157 -0.722 RESID 34 (K): N 120.291 120.291 122.186 -1.895 RESID 34 (K): HA 4.172 4.172 4.378 -0.206 RESID 34 (K): CA 58.877 58.877 57.992 0.885 RESID 34 (K): CB 31.852 31.852 33.681 -1.829 RESID 34 (K): H 7.980 7.980 8.625 -0.645 RESID 35 (C): N 116.206 116.206 116.794 -0.588 RESID 35 (C): HA 5.081 5.081 4.937 0.144 RESID 35 (C): CA 54.045 54.045 56.743 -2.698 RESID 35 (C): CB 40.904 40.904 28.153 12.751 RESID 35 (C): H 8.056 8.056 7.574 0.482 RESID 36 (E): N 122.110 122.110 123.636 -1.526 RESID 36 (E): HA 4.017 4.017 4.117 -0.100 RESID 36 (E): CA 59.377 59.377 58.584 0.793 RESID 36 (E): CB 29.852 29.852 29.896 -0.044 RESID 36 (E): H 8.949 8.949 8.624 0.325 RESID 37 (D): N 115.460 115.460 119.267 -3.807 RESID 37 (D): HA 4.586 4.586 4.686 -0.100 RESID 37 (D): CA 54.947 54.947 53.943 1.004 RESID 37 (D): CB 40.051 40.051 41.519 -1.468 RESID 37 (D): H 8.947 8.947 8.091 0.856 RESID 38 (L): N 119.514 119.514 122.095 -2.581 RESID 38 (L): HA 4.550 4.550 4.265 0.285 RESID 38 (L): CA 54.800 54.800 55.472 -0.672 RESID 38 (L): CB 43.291 43.291 42.542 0.749 RESID 38 (L): H 7.468 7.468 7.531 -0.063 RESID 39 (D): N 118.819 118.819 120.548 -1.729 RESID 39 (D): HA 4.831 4.831 4.797 0.034 RESID 39 (D): CA 51.261 51.261 53.283 -2.022 RESID 39 (D): CB 41.863 41.863 42.973 -1.110 RESID 39 (D): H 7.645 7.645 8.018 -0.373 RESID 40 (A): N 120.945 120.945 122.664 -1.719 RESID 40 (A): HA 3.202 3.202 3.245 -0.043 RESID 40 (A): CA 55.690 55.690 54.969 0.720 RESID 40 (A): CB 18.317 18.317 18.392 -0.075 RESID 40 (A): H 8.457 8.457 8.476 -0.019 RESID 41 (A): N 117.582 117.582 120.462 -2.880 RESID 41 (A): HA 3.921 3.921 4.086 -0.165 RESID 41 (A): CA 55.042 55.042 54.987 0.055 RESID 41 (A): CB 17.773 17.773 17.978 -0.205 RESID 41 (A): H 7.944 7.944 8.368 -0.424 RESID 42 (G): N 109.614 109.614 107.009 2.605 RESID 42 (G): CA 47.069 47.069 46.560 0.509 RESID 42 (G): H 8.278 8.278 7.535 0.743 RESID 43 (I): N 126.734 126.734 123.762 2.972 RESID 43 (I): HA 3.731 3.731 3.468 0.263 RESID 43 (I): CA 61.614 61.614 63.568 -1.954 RESID 43 (I): CB 35.840 35.840 36.895 -1.055 RESID 43 (I): H 8.631 8.631 8.182 0.449 RESID 44 (A): N 123.871 123.871 121.835 2.036 RESID 44 (A): HA 3.676 3.676 3.798 -0.122 RESID 44 (A): CA 55.788 55.788 55.453 0.335 RESID 44 (A): CB 18.707 18.707 17.860 0.847 RESID 44 (A): H 8.347 8.347 8.017 0.330 RESID 45 (A): N 117.860 117.860 120.083 -2.223 RESID 45 (A): HA 4.047 4.047 4.036 0.011 RESID 45 (A): CA 55.068 55.068 54.905 0.163 RESID 45 (A): CB 18.177 18.177 18.097 0.080 RESID 45 (A): H 7.593 7.593 7.617 -0.024 RESID 46 (S): N 115.177 115.177 114.705 0.472 RESID 46 (S): HA 4.103 4.103 4.198 -0.095 RESID 46 (S): CA 62.044 62.044 61.553 0.491 RESID 46 (S): CB 63.061 63.061 63.217 -0.156 RESID 46 (S): H 8.086 8.086 7.903 0.183 RESID 47 (V): N 123.762 123.762 121.736 2.026 RESID 47 (V): HA 3.831 3.831 3.566 0.265 RESID 47 (V): CA 67.401 67.401 66.283 1.118 RESID 47 (V): CB 31.775 31.775 31.064 0.711 RESID 47 (V): H 8.733 8.733 8.568 0.165 RESID 48 (K): N 118.412 118.412 120.213 -1.801 RESID 48 (K): HA 3.729 3.729 4.072 -0.343 RESID 48 (K): CA 61.242 61.242 60.317 0.925 RESID 48 (K): CB 32.696 32.696 32.123 0.573 RESID 48 (K): H 7.931 7.931 8.353 -0.422 RESID 49 (R): N 116.894 116.894 118.681 -1.787 RESID 49 (R): HA 4.123 4.123 4.052 0.071 RESID 49 (R): CA 59.414 59.414 58.695 0.719 RESID 49 (R): CB 30.338 30.338 29.479 0.859 RESID 49 (R): H 7.941 7.941 8.046 -0.105 RESID 50 (D): N 119.598 119.598 120.338 -0.740 RESID 50 (D): HA 4.161 4.161 4.311 -0.150 RESID 50 (D): CA 58.581 58.581 57.467 1.114 RESID 50 (D): CB 43.769 43.769 40.366 3.403 RESID 50 (D): H 8.250 8.250 8.068 0.182 RESID 51 (Y): N 119.757 119.757 117.902 1.855 RESID 51 (Y): CA 62.615 62.615 61.361 1.254 RESID 51 (Y): CB 38.668 38.668 38.020 0.648 RESID 51 (Y): H 8.680 8.680 7.413 1.267 RESID 52 (Q): N 115.572 115.572 117.100 -1.528 RESID 52 (Q): HA 4.126 4.126 4.016 0.110 RESID 52 (Q): C 178.235 178.235 177.639 0.596 RESID 52 (Q): CA 59.256 59.256 58.242 1.014 RESID 52 (Q): H 8.287 8.287 8.095 0.192 RESID 53 (Q): N 114.416 114.416 115.853 -1.437 RESID 53 (Q): C 177.224 177.224 177.420 -0.196 RESID 53 (Q): CA 57.673 57.673 57.189 0.484 RESID 53 (Q): CB 29.425 29.425 28.699 0.726 RESID 53 (Q): H 8.848 8.848 7.933 0.915 RESID 66 (V): HA 4.239 4.239 3.856 0.383 RESID 66 (V): CA 63.712 63.712 63.955 -0.243 RESID 66 (V): CB 32.252 32.252 31.882 0.370 RESID 67 (G): N 108.542 108.542 106.216 2.326 RESID 67 (G): CA 45.910 45.910 46.431 -0.521 RESID 67 (G): H 8.027 8.027 8.233 -0.206 RESID 71 (P): HA 4.129 4.129 4.485 -0.356 RESID 71 (P): C 176.009 176.009 176.115 -0.106 RESID 71 (P): CA 62.889 62.889 62.508 0.381 RESID 71 (P): CB 32.769 32.769 32.503 0.266 RESID 72 (V): N 123.129 123.129 124.216 -1.087 RESID 72 (V): HA 4.166 4.166 4.115 0.051 RESID 72 (V): C 174.364 174.364 175.065 -0.701 RESID 72 (V): CA 62.794 62.794 61.984 0.809 RESID 72 (V): CB 32.947 32.947 30.708 2.239 RESID 72 (V): H 8.537 8.537 8.620 -0.083 RESID 73 (A): N 128.689 128.689 132.171 -3.482 RESID 73 (A): HA 5.437 5.437 5.429 0.008 RESID 73 (A): C 176.104 176.104 176.919 -0.815 RESID 73 (A): CA 50.307 50.307 50.885 -0.578 RESID 73 (A): CB 21.672 21.672 20.279 1.393 RESID 73 (A): H 8.272 8.272 8.396 -0.124 RESID 74 (W): N 122.550 122.550 123.080 -0.530 RESID 74 (W): HA 4.890 4.890 5.100 -0.210 RESID 74 (W): C 174.515 174.515 173.814 0.701 RESID 74 (W): CA 56.883 56.883 55.214 1.669 RESID 74 (W): CB 32.120 32.120 31.136 0.984 RESID 74 (W): H 9.301 9.301 9.166 0.135 RESID 75 (V): HA 4.424 4.424 4.540 -0.116 RESID 75 (V): C 174.906 174.906 175.246 -0.340 RESID 75 (V): CA 60.326 60.326 60.041 0.285 RESID 75 (V): CB 34.985 34.985 34.009 0.976 RESID 76 (S): N 121.442 121.442 124.204 -2.762 RESID 76 (S): HA 4.427 4.427 4.760 -0.333 RESID 76 (S): CA 55.979 55.979 57.513 -1.534 RESID 76 (S): CB 62.223 62.223 63.860 -1.637 RESID 76 (S): H 7.855 7.855 8.597 -0.742 RESID 77 (L): N 129.932 129.932 129.111 0.821 RESID 77 (L): HA 3.829 3.829 4.088 -0.259 RESID 77 (L): CA 58.257 58.257 58.597 -0.340 RESID 77 (L): CB 41.844 41.844 41.431 0.413 RESID 77 (L): H 8.256 8.256 9.161 -0.905 RESID 78 (Q): N 115.179 115.179 117.390 -2.211 RESID 78 (Q): HA 4.186 4.186 4.231 -0.045 RESID 78 (Q): CA 57.730 57.730 57.891 -0.161 RESID 78 (Q): CB 28.156 28.156 28.005 0.151 RESID 78 (Q): H 8.614 8.614 8.618 -0.004 RESID 79 (D): N 116.803 116.803 117.290 -0.487 RESID 79 (D): HA 4.901 4.901 4.785 0.116 RESID 79 (D): CA 54.261 54.261 52.972 1.289 RESID 79 (D): CB 43.008 43.008 42.036 0.972 RESID 79 (D): H 7.486 7.486 7.689 -0.203 RESID 80 (I): N 121.887 121.887 121.744 0.143 RESID 80 (I): HA 4.344 4.344 3.958 0.386 RESID 80 (I): CA 63.397 63.397 61.698 1.699 RESID 80 (I): CB 38.796 38.796 36.114 2.682 RESID 80 (I): H 7.278 7.278 7.617 -0.339 RESID 81 (Q): N 126.140 126.140 126.292 -0.152 RESID 81 (Q): HA 4.983 4.983 4.839 0.144 RESID 81 (Q): CA 54.165 54.165 54.203 -0.037 RESID 81 (Q): CB 32.639 32.639 32.991 -0.352 RESID 81 (Q): H 8.318 8.318 8.350 -0.032 RESID 82 (G): N 111.215 111.215 107.885 3.330 RESID 82 (G): CA 45.844 45.844 44.919 0.925 RESID 82 (G): H 8.484 8.484 8.307 0.177 RESID 83 (K): N 119.467 119.467 120.078 -0.611 RESID 83 (K): HA 3.986 3.986 4.391 -0.405 RESID 83 (K): CA 56.248 56.248 54.590 1.658 RESID 83 (K): CB 34.501 34.501 34.748 -0.247 RESID 83 (K): H 7.669 7.669 8.028 -0.359 RESID 84 (D): N 124.240 124.240 124.173 0.067 RESID 84 (D): HA 4.181 4.181 4.132 0.049 RESID 84 (D): CA 56.029 56.029 56.948 -0.919 RESID 84 (D): CB 39.258 39.258 40.494 -1.236 RESID 84 (D): H 9.052 9.052 8.962 0.090 RESID 85 (D): N 110.367 110.367 114.211 -3.844 RESID 85 (D): HA 4.240 4.240 4.757 -0.517 RESID 85 (D): CA 56.115 56.115 53.882 2.233 RESID 85 (D): CB 40.468 40.468 42.611 -2.143 RESID 85 (D): H 8.261 8.261 8.270 -0.009 RESID 86 (K): N 119.587 119.587 121.204 -1.617 RESID 86 (K): HA 5.352 5.352 5.458 -0.106 RESID 86 (K): CA 55.218 55.218 55.212 0.006 RESID 86 (K): CB 34.418 34.418 35.092 -0.674 RESID 86 (K): H 7.460 7.460 7.628 -0.168 RESID 87 (W): N 121.490 121.490 123.591 -2.101 RESID 87 (W): HA 5.307 5.307 5.196 0.111 RESID 87 (W): C 175.839 175.839 175.184 0.655 RESID 87 (W): CA 55.834 55.834 56.189 -0.355 RESID 87 (W): CB 34.217 34.217 33.814 0.403 RESID 87 (W): H 8.903 8.903 9.263 -0.360 RESID 88 (S): N 118.488 118.488 115.897 2.591 RESID 88 (S): HA 5.236 5.236 5.724 -0.488 RESID 88 (S): CA 57.197 57.197 55.980 1.217 RESID 88 (S): CB 63.945 63.945 64.788 -0.843 RESID 88 (S): H 9.382 9.382 9.514 -0.132 RESID 89 (V): N 127.693 127.693 127.317 0.376 RESID 89 (V): HA 4.620 4.620 4.522 0.098 RESID 89 (V): CA 59.246 59.246 58.715 0.531 RESID 89 (V): CB 35.649 35.649 32.393 3.256 RESID 89 (V): H 9.360 9.360 8.872 0.488 RESID 90 (P): HA 4.077 4.077 4.406 -0.329 RESID 90 (P): C 174.726 174.726 175.404 -0.678 RESID 90 (P): CA 61.967 61.967 62.586 -0.619 RESID 90 (P): CB 31.095 31.095 31.721 -0.626 RESID 91 (L): N 126.522 126.522 125.927 0.595 RESID 91 (L): HA 4.818 4.818 4.343 0.475 RESID 91 (L): C 173.906 173.906 176.258 -2.352 RESID 91 (L): CA 53.978 53.978 54.552 -0.574 RESID 91 (L): CB 46.386 46.386 41.889 4.497 RESID 91 (L): H 8.767 8.767 8.370 0.397 RESID 92 (T): HA 5.105 5.105 4.371 0.734 RESID 92 (T): H 9.034 9.034 8.178 0.856 RESID 93 (V): HA 4.532 4.532 4.964 -0.432 RESID 93 (V): CA 61.333 61.333 58.895 2.438 RESID 93 (V): CB 33.826 33.826 34.167 -0.341 RESID 94 (R): N 126.565 126.565 128.924 -2.359 RESID 94 (R): HA 4.900 4.900 4.459 0.441 RESID 94 (R): CA 55.931 55.931 56.609 -0.678 RESID 94 (R): CB 31.104 31.104 29.686 1.418 RESID 94 (R): H 8.833 8.833 8.272 0.561 RESID 95 (G): N 112.938 112.938 111.847 1.091 RESID 95 (G): CA 44.454 44.454 45.253 -0.799 RESID 95 (G): H 8.562 8.562 7.885 0.677 RESID 96 (K): N 119.229 119.229 119.119 0.110 RESID 96 (K): HA 4.243 4.243 4.627 -0.384 RESID 96 (K): CA 59.295 59.295 57.927 1.368 RESID 96 (K): CB 32.597 32.597 33.069 -0.472 RESID 96 (K): H 8.074 8.074 8.405 -0.331 RESID 97 (S): N 111.880 111.880 115.232 -3.352 RESID 97 (S): HA 4.625 4.625 4.558 0.067 RESID 97 (S): CA 58.593 58.593 57.989 0.604 RESID 97 (S): CB 64.106 64.106 64.196 -0.090 RESID 97 (S): H 8.828 8.828 8.066 0.762 RESID 98 (A): N 122.995 122.995 125.025 -2.030 RESID 98 (A): HA 4.121 4.121 4.481 -0.360 RESID 98 (A): CA 51.218 51.218 52.142 -0.924 RESID 98 (A): CB 21.866 21.866 19.498 2.368 RESID 98 (A): H 7.341 7.341 7.496 -0.155 RESID 99 (D): N 115.649 115.649 121.402 -5.753 RESID 99 (D): HA 5.435 5.435 4.715 0.720 RESID 99 (D): CA 52.144 52.144 53.480 -1.336 RESID 99 (D): CB 43.392 43.392 43.178 0.214 RESID 99 (D): H 8.206 8.206 8.262 -0.056 RESID 100 (I): N 120.032 120.032 119.647 0.385 RESID 100 (I): HA 4.177 4.177 4.369 -0.192 RESID 100 (I): CA 60.560 60.560 59.943 0.617 RESID 100 (I): CB 41.095 41.095 39.400 1.695 RESID 100 (I): H 9.039 9.039 8.136 0.903 RESID 104 (V): HA 4.779 4.779 4.900 -0.121 RESID 104 (V): CA 61.192 61.192 61.144 0.048 RESID 104 (V): CB 31.896 31.896 32.604 -0.708 RESID 105 (S): N 124.376 124.376 121.851 2.525 RESID 105 (S): HA 5.393 5.393 5.405 -0.012 RESID 105 (S): CA 56.419 56.419 56.585 -0.166 RESID 105 (S): CB 63.496 63.496 64.094 -0.598 RESID 105 (S): H 8.973 8.973 8.633 0.340 RESID 106 (V): N 127.349 127.349 128.520 -1.171 RESID 106 (V): HA 4.090 4.090 4.628 -0.538 RESID 106 (V): CA 61.843 61.843 61.172 0.671 RESID 106 (V): CB 34.995 34.995 33.354 1.641 RESID 106 (V): H 9.254 9.254 9.403 -0.149 RESID 107 (D): N 126.522 126.522 127.890 -1.368 RESID 107 (D): HA 5.149 5.149 5.243 -0.094 RESID 107 (D): CA 52.528 52.528 53.265 -0.737 RESID 107 (D): CB 41.694 41.694 43.101 -1.407 RESID 107 (D): H 8.877 8.877 8.878 -0.001 RESID 108 (C): N 120.863 120.863 125.686 -4.823 RESID 108 (C): HA 4.828 4.828 4.382 0.446 RESID 108 (C): CA 57.070 57.070 60.741 -3.671 RESID 108 (C): CB 40.994 40.994 28.030 12.963 RESID 108 (C): H 8.989 8.989 9.393 -0.404 RESID 109 (K): N 118.800 118.800 120.164 -1.364 RESID 109 (K): HA 4.384 4.384 4.171 0.213 RESID 109 (K): CA 58.418 58.418 58.576 -0.158 RESID 109 (K): CB 32.625 32.625 31.960 0.665 RESID 109 (K): H 8.374 8.374 8.117 0.257 RESID 110 (A): N 119.495 119.495 119.734 -0.239 RESID 110 (A): HA 4.285 4.285 4.319 -0.034 RESID 110 (A): CA 52.221 52.221 52.249 -0.028 RESID 110 (A): CB 19.837 19.837 20.013 -0.176 RESID 110 (A): H 7.777 7.777 7.797 -0.020 RESID 111 (G): N 107.111 107.111 105.630 1.481 RESID 111 (G): CA 47.745 47.745 45.093 2.652 RESID 111 (G): H 8.084 8.084 7.369 0.715 RESID 112 (M): N 118.682 118.682 117.887 0.795 RESID 112 (M): HA 5.426 5.426 4.627 0.799 RESID 112 (M): CA 53.755 53.755 54.171 -0.416 RESID 112 (M): CB 37.293 37.293 37.273 0.020 RESID 112 (M): H 7.731 7.731 7.868 -0.137 RESID 113 (A): N 123.295 123.295 121.433 1.862 RESID 113 (A): HA 5.297 5.297 5.457 -0.160 RESID 113 (A): CA 50.306 50.306 51.559 -1.253 RESID 113 (A): CB 23.342 23.342 21.986 1.356 RESID 113 (A): H 9.225 9.225 8.317 0.908 RESID 114 (E): N 120.553 120.553 124.769 -4.216 RESID 114 (E): HA 5.348 5.348 4.605 0.743 RESID 114 (E): CA 54.721 54.721 54.711 0.010 RESID 114 (E): CB 32.530 32.530 31.279 1.251 RESID 114 (E): H 8.840 8.840 8.803 0.037 N HA C CA CB H RESID 24 (N): -0.309 ----- 0.445 0.492 -0.468 0.213 RESID 25 (E): -0.777 0.281 1.140 -0.068 1.091 0.306 RESID 26 (T): -7.018 -0.273 0.808 -0.673 0.713 -0.096 RESID 27 (S): -5.725 0.450 -0.315 -0.383 1.131 -0.268 RESID 29 (S): ----- 0.828 1.047 0.141 1.057 ----- RESID 30 (V): -4.159 0.514 0.645 -2.989 2.699 1.112 RESID 31 (T): -3.696 0.187 -0.687 1.738 0.291 -0.101 RESID 32 (F): 6.162 -0.842 -0.639 0.903 0.259 -0.053 RESID 33 (P): ----- -0.653 ----- 0.357 -0.722 ----- RESID 34 (K): -1.895 -0.206 ----- 0.885 -1.829 -0.645 RESID 35 (C): -0.588 0.144 ----- -2.698 12.751 0.482 RESID 36 (E): -1.526 -0.100 ----- 0.793 -0.044 0.325 RESID 37 (D): -3.807 -0.100 ----- 1.004 -1.468 0.856 RESID 38 (L): -2.581 0.285 ----- -0.672 0.749 -0.063 RESID 39 (D): -1.729 0.034 ----- -2.022 -1.110 -0.373 RESID 40 (A): -1.719 -0.043 ----- 0.720 -0.075 -0.019 RESID 41 (A): -2.880 -0.165 ----- 0.055 -0.205 -0.424 RESID 42 (G): 2.605 ----- ----- 0.509 ----- 0.743 RESID 43 (I): 2.972 0.263 ----- -1.954 -1.055 0.449 RESID 44 (A): 2.036 -0.122 ----- 0.335 0.847 0.330 RESID 45 (A): -2.223 0.011 ----- 0.163 0.080 -0.024 RESID 46 (S): 0.472 -0.095 ----- 0.491 -0.156 0.183 RESID 47 (V): 2.026 0.265 ----- 1.118 0.711 0.165 RESID 48 (K): -1.801 -0.343 ----- 0.925 0.573 -0.422 RESID 49 (R): -1.787 0.071 ----- 0.719 0.859 -0.105 RESID 50 (D): -0.740 -0.150 ----- 1.114 3.403 0.182 RESID 51 (Y): 1.855 ----- ----- 1.254 0.648 1.267 RESID 52 (Q): -1.528 0.110 0.596 1.014 ----- 0.192 RESID 53 (Q): -1.437 ----- -0.196 0.484 0.726 0.915 RESID 66 (V): ----- 0.383 ----- -0.243 0.370 ----- RESID 67 (G): 2.326 ----- ----- -0.521 ----- -0.206 RESID 71 (P): ----- -0.356 -0.106 0.381 0.266 ----- RESID 72 (V): -1.087 0.051 -0.701 0.809 2.239 -0.083 RESID 73 (A): -3.482 0.008 -0.815 -0.578 1.393 -0.124 RESID 74 (W): -0.530 -0.210 0.701 1.669 0.984 0.135 RESID 75 (V): ----- -0.116 -0.340 0.285 0.976 ----- RESID 76 (S): -2.762 -0.333 ----- -1.534 -1.637 -0.742 RESID 77 (L): 0.821 -0.259 ----- -0.340 0.413 -0.905 RESID 78 (Q): -2.211 -0.045 ----- -0.161 0.151 -0.004 RESID 79 (D): -0.487 0.116 ----- 1.289 0.972 -0.203 RESID 80 (I): 0.143 0.386 ----- 1.699 2.682 -0.339 RESID 81 (Q): -0.152 0.144 ----- -0.037 -0.352 -0.032 RESID 82 (G): 3.330 ----- ----- 0.925 ----- 0.177 RESID 83 (K): -0.611 -0.405 ----- 1.658 -0.247 -0.359 RESID 84 (D): 0.067 0.049 ----- -0.919 -1.236 0.090 RESID 85 (D): -3.844 -0.517 ----- 2.233 -2.143 -0.009 RESID 86 (K): -1.617 -0.106 ----- 0.006 -0.674 -0.168 RESID 87 (W): -2.101 0.111 0.655 -0.355 0.403 -0.360 RESID 88 (S): 2.591 -0.488 ----- 1.217 -0.843 -0.132 RESID 89 (V): 0.376 0.098 ----- 0.531 3.256 0.488 RESID 90 (P): ----- -0.329 -0.678 -0.619 -0.626 ----- RESID 91 (L): 0.595 0.475 -2.352 -0.574 4.497 0.397 RESID 92 (T): ----- 0.734 ----- ----- ----- 0.856 RESID 93 (V): ----- -0.432 ----- 2.438 -0.341 ----- RESID 94 (R): -2.359 0.441 ----- -0.678 1.418 0.561 RESID 95 (G): 1.091 ----- ----- -0.799 ----- 0.677 RESID 96 (K): 0.110 -0.384 ----- 1.368 -0.472 -0.331 RESID 97 (S): -3.352 0.067 ----- 0.604 -0.090 0.762 RESID 98 (A): -2.030 -0.360 ----- -0.924 2.368 -0.155 RESID 99 (D): -5.753 0.720 ----- -1.336 0.214 -0.056 RESID 100 (I): 0.385 -0.192 ----- 0.617 1.695 0.903 RESID 104 (V): ----- -0.121 ----- 0.048 -0.708 ----- RESID 105 (S): 2.525 -0.012 ----- -0.166 -0.598 0.340 RESID 106 (V): -1.171 -0.538 ----- 0.671 1.641 -0.149 RESID 107 (D): -1.368 -0.094 ----- -0.737 -1.407 -0.001 RESID 108 (C): -4.823 0.446 ----- -3.671 12.963 -0.404 RESID 109 (K): -1.364 0.213 ----- -0.158 0.665 0.257 RESID 110 (A): -0.239 -0.034 ----- -0.028 -0.176 -0.020 RESID 111 (G): 1.481 ----- ----- 2.652 ----- 0.715 RESID 112 (M): 0.795 0.799 ----- -0.416 0.020 -0.137 RESID 113 (A): 1.862 -0.160 ----- -1.253 1.356 0.908 RESID 114 (E): -4.216 0.743 ----- 0.010 1.251 0.037 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 63 Average Difference: 0.903 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 72 Average Difference: -0.031 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 18 Average Difference: 0.044 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 72 Average Difference: -0.134 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 2.601 ppm Count: 66 Average Difference: -0.804 +/- 2.492 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 64 Average Difference: -0.117 +/- 0.457 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 52.218 1.358 RESID 23 (N): CB 38.913 38.913 38.997 -0.084 RESID 24 (N): N 119.074 119.074 116.347 2.727 RESID 24 (N): C 175.201 175.201 174.482 0.719 RESID 24 (N): CA 53.609 53.609 53.355 0.254 RESID 24 (N): CB 38.885 38.885 38.839 0.046 RESID 24 (N): H 8.546 8.546 8.473 0.073 RESID 25 (E): N 120.681 120.681 119.072 1.609 RESID 25 (E): HA 4.512 4.512 4.536 -0.024 RESID 25 (E): C 176.957 176.957 175.920 1.037 RESID 25 (E): CA 57.107 57.107 56.071 1.036 RESID 25 (E): CB 30.502 30.502 29.018 1.484 RESID 25 (E): H 8.431 8.431 8.280 0.151 RESID 26 (T): N 113.493 113.493 113.444 0.049 RESID 26 (T): HA 4.332 4.332 4.379 -0.047 RESID 26 (T): C 174.268 174.268 174.867 -0.599 RESID 26 (T): CA 61.970 61.970 62.603 -0.633 RESID 26 (T): CB 70.089 70.089 69.419 0.670 RESID 26 (T): H 8.198 8.198 8.085 0.113 RESID 27 (S): N 117.653 117.653 117.203 0.450 RESID 27 (S): HA 5.077 5.077 4.528 0.549 RESID 27 (S): C 174.087 174.087 173.949 0.138 RESID 27 (S): CA 57.821 57.821 58.410 -0.589 RESID 27 (S): CB 64.827 64.827 64.431 0.396 RESID 27 (S): H 8.180 8.180 7.584 0.596 RESID 29 (S): HA 5.455 5.455 4.777 0.678 RESID 29 (S): C 174.725 174.725 173.808 0.917 RESID 29 (S): CA 57.885 57.885 57.979 -0.094 RESID 29 (S): CB 63.990 63.990 63.549 0.441 RESID 30 (V): N 118.961 118.961 124.854 -5.893 RESID 30 (V): HA 5.002 5.002 4.373 0.629 RESID 30 (V): C 175.300 175.300 174.652 0.648 RESID 30 (V): CA 58.828 58.828 61.722 -2.894 RESID 30 (V): CB 36.058 36.058 33.961 2.097 RESID 30 (V): H 9.435 9.435 8.215 1.220 RESID 31 (T): N 116.623 116.623 123.498 -6.875 RESID 31 (T): HA 4.726 4.726 4.692 0.034 RESID 31 (T): C 173.102 173.102 173.461 -0.359 RESID 31 (T): CA 63.291 63.291 62.047 1.244 RESID 31 (T): CB 69.490 69.490 69.492 -0.002 RESID 31 (T): H 8.284 8.284 8.159 0.125 RESID 32 (F): N 129.214 129.214 123.092 6.122 RESID 32 (F): HA 4.167 4.167 4.912 -0.745 RESID 32 (F): C 172.082 172.082 172.757 -0.675 RESID 32 (F): CA 55.403 55.403 54.562 0.841 RESID 32 (F): CB 39.318 39.318 39.714 -0.396 RESID 32 (F): H 8.029 8.029 8.073 -0.044 RESID 33 (P): HA 4.130 4.130 4.688 -0.558 RESID 33 (P): CA 62.885 62.885 62.587 0.298 RESID 33 (P): CB 31.435 31.435 32.279 -0.844 RESID 34 (K): N 120.291 120.291 122.397 -2.106 RESID 34 (K): HA 4.172 4.172 4.384 -0.212 RESID 34 (K): CA 58.877 58.877 57.229 1.648 RESID 34 (K): CB 31.852 31.852 33.523 -1.671 RESID 34 (K): H 7.980 7.980 8.559 -0.579 RESID 35 (C): N 116.206 116.206 118.054 -1.848 RESID 35 (C): HA 5.081 5.081 4.844 0.237 RESID 35 (C): CA 54.045 54.045 56.864 -2.818 RESID 35 (C): CB 40.904 40.904 28.177 12.727 RESID 35 (C): H 8.056 8.056 7.694 0.362 RESID 36 (E): N 122.110 122.110 123.816 -1.706 RESID 36 (E): HA 4.017 4.017 4.132 -0.115 RESID 36 (E): CA 59.377 59.377 58.651 0.726 RESID 36 (E): CB 29.852 29.852 29.848 0.004 RESID 36 (E): H 8.949 8.949 8.752 0.197 RESID 37 (D): N 115.460 115.460 118.747 -3.287 RESID 37 (D): HA 4.586 4.586 4.673 -0.087 RESID 37 (D): CA 54.947 54.947 54.263 0.684 RESID 37 (D): CB 40.051 40.051 41.211 -1.160 RESID 37 (D): H 8.947 8.947 8.209 0.738 RESID 38 (L): N 119.514 119.514 121.600 -2.086 RESID 38 (L): HA 4.550 4.550 4.309 0.241 RESID 38 (L): CA 54.800 54.800 55.114 -0.314 RESID 38 (L): CB 43.291 43.291 42.849 0.442 RESID 38 (L): H 7.468 7.468 7.529 -0.061 RESID 39 (D): N 118.819 118.819 120.823 -2.004 RESID 39 (D): HA 4.831 4.831 4.818 0.013 RESID 39 (D): CA 51.261 51.261 53.037 -1.776 RESID 39 (D): CB 41.863 41.863 43.705 -1.842 RESID 39 (D): H 7.645 7.645 8.173 -0.528 RESID 40 (A): N 120.945 120.945 122.030 -1.085 RESID 40 (A): HA 3.202 3.202 3.201 0.001 RESID 40 (A): CA 55.690 55.690 54.991 0.699 RESID 40 (A): CB 18.317 18.317 18.580 -0.263 RESID 40 (A): H 8.457 8.457 8.560 -0.103 RESID 41 (A): N 117.582 117.582 120.381 -2.799 RESID 41 (A): HA 3.921 3.921 4.039 -0.118 RESID 41 (A): CA 55.042 55.042 54.831 0.211 RESID 41 (A): CB 17.773 17.773 18.125 -0.352 RESID 41 (A): H 7.944 7.944 8.258 -0.314 RESID 42 (G): N 109.614 109.614 107.308 2.306 RESID 42 (G): CA 47.069 47.069 46.590 0.479 RESID 42 (G): H 8.278 8.278 7.470 0.808 RESID 43 (I): N 126.734 126.734 123.663 3.071 RESID 43 (I): HA 3.731 3.731 3.468 0.263 RESID 43 (I): CA 61.614 61.614 63.441 -1.827 RESID 43 (I): CB 35.840 35.840 36.867 -1.027 RESID 43 (I): H 8.631 8.631 8.261 0.370 RESID 44 (A): N 123.871 123.871 121.292 2.579 RESID 44 (A): HA 3.676 3.676 3.863 -0.187 RESID 44 (A): CA 55.788 55.788 55.486 0.302 RESID 44 (A): CB 18.707 18.707 17.733 0.974 RESID 44 (A): H 8.347 8.347 8.022 0.325 RESID 45 (A): N 117.860 117.860 120.302 -2.442 RESID 45 (A): HA 4.047 4.047 4.042 0.005 RESID 45 (A): CA 55.068 55.068 54.976 0.092 RESID 45 (A): CB 18.177 18.177 17.953 0.224 RESID 45 (A): H 7.593 7.593 7.683 -0.090 RESID 46 (S): N 115.177 115.177 114.703 0.474 RESID 46 (S): HA 4.103 4.103 4.261 -0.158 RESID 46 (S): CA 62.044 62.044 61.628 0.416 RESID 46 (S): CB 63.061 63.061 63.119 -0.058 RESID 46 (S): H 8.086 8.086 7.910 0.176 RESID 47 (V): N 123.762 123.762 122.192 1.570 RESID 47 (V): HA 3.831 3.831 3.485 0.346 RESID 47 (V): CA 67.401 67.401 66.592 0.809 RESID 47 (V): CB 31.775 31.775 31.456 0.319 RESID 47 (V): H 8.733 8.733 8.536 0.197 RESID 48 (K): N 118.412 118.412 120.034 -1.622 RESID 48 (K): HA 3.729 3.729 4.104 -0.375 RESID 48 (K): CA 61.242 61.242 60.300 0.942 RESID 48 (K): CB 32.696 32.696 32.139 0.557 RESID 48 (K): H 7.931 7.931 8.393 -0.462 RESID 49 (R): N 116.894 116.894 118.811 -1.917 RESID 49 (R): HA 4.123 4.123 4.027 0.096 RESID 49 (R): CA 59.414 59.414 59.339 0.075 RESID 49 (R): CB 30.338 30.338 29.939 0.399 RESID 49 (R): H 7.941 7.941 8.081 -0.140 RESID 50 (D): N 119.598 119.598 119.657 -0.059 RESID 50 (D): HA 4.161 4.161 4.358 -0.197 RESID 50 (D): CA 58.581 58.581 57.304 1.277 RESID 50 (D): CB 43.769 43.769 40.669 3.100 RESID 50 (D): H 8.250 8.250 8.061 0.189 RESID 51 (Y): N 119.757 119.757 117.422 2.335 RESID 51 (Y): CA 62.615 62.615 60.453 2.163 RESID 51 (Y): CB 38.668 38.668 38.114 0.555 RESID 51 (Y): H 8.680 8.680 7.500 1.180 RESID 52 (Q): N 115.572 115.572 118.387 -2.815 RESID 52 (Q): HA 4.126 4.126 4.086 0.040 RESID 52 (Q): C 178.235 178.235 178.337 -0.102 RESID 52 (Q): CA 59.256 59.256 58.758 0.498 RESID 52 (Q): H 8.287 8.287 8.502 -0.215 RESID 53 (Q): N 114.416 114.416 118.359 -3.943 RESID 53 (Q): C 177.224 177.224 176.366 0.858 RESID 53 (Q): CA 57.673 57.673 56.815 0.858 RESID 53 (Q): CB 29.425 29.425 28.953 0.472 RESID 53 (Q): H 8.848 8.848 7.924 0.924 RESID 66 (V): HA 4.239 4.239 3.974 0.265 RESID 66 (V): CA 63.712 63.712 63.086 0.626 RESID 66 (V): CB 32.252 32.252 31.215 1.037 RESID 67 (G): N 108.542 108.542 110.870 -2.328 RESID 67 (G): CA 45.910 45.910 44.646 1.264 RESID 67 (G): H 8.027 8.027 8.258 -0.231 RESID 71 (P): HA 4.129 4.129 4.544 -0.415 RESID 71 (P): C 176.009 176.009 175.982 0.027 RESID 71 (P): CA 62.889 62.889 62.986 -0.097 RESID 71 (P): CB 32.769 32.769 32.666 0.103 RESID 72 (V): N 123.129 123.129 124.884 -1.755 RESID 72 (V): HA 4.166 4.166 4.121 0.045 RESID 72 (V): C 174.364 174.364 175.201 -0.837 RESID 72 (V): CA 62.794 62.794 62.331 0.463 RESID 72 (V): CB 32.947 32.947 31.658 1.289 RESID 72 (V): H 8.537 8.537 8.144 0.393 RESID 73 (A): N 128.689 128.689 132.146 -3.457 RESID 73 (A): HA 5.437 5.437 5.058 0.379 RESID 73 (A): C 176.104 176.104 176.626 -0.522 RESID 73 (A): CA 50.307 50.307 51.305 -0.998 RESID 73 (A): CB 21.672 21.672 19.861 1.811 RESID 73 (A): H 8.272 8.272 8.396 -0.124 RESID 74 (W): N 122.550 122.550 124.332 -1.782 RESID 74 (W): HA 4.890 4.890 5.159 -0.269 RESID 74 (W): C 174.515 174.515 173.367 1.148 RESID 74 (W): CA 56.883 56.883 54.881 2.002 RESID 74 (W): CB 32.120 32.120 31.516 0.604 RESID 74 (W): H 9.301 9.301 8.813 0.488 RESID 75 (V): HA 4.424 4.424 4.181 0.243 RESID 75 (V): C 174.906 174.906 175.093 -0.187 RESID 75 (V): CA 60.326 60.326 60.255 0.071 RESID 75 (V): CB 34.985 34.985 33.894 1.091 RESID 76 (S): N 121.442 121.442 122.948 -1.506 RESID 76 (S): HA 4.427 4.427 4.656 -0.229 RESID 76 (S): CA 55.979 55.979 57.252 -1.273 RESID 76 (S): CB 62.223 62.223 63.572 -1.349 RESID 76 (S): H 7.855 7.855 8.475 -0.620 RESID 77 (L): N 129.932 129.932 128.800 1.132 RESID 77 (L): HA 3.829 3.829 4.059 -0.230 RESID 77 (L): CA 58.257 58.257 58.345 -0.088 RESID 77 (L): CB 41.844 41.844 41.581 0.263 RESID 77 (L): H 8.256 8.256 9.113 -0.857 RESID 78 (Q): N 115.179 115.179 116.742 -1.563 RESID 78 (Q): HA 4.186 4.186 4.206 -0.020 RESID 78 (Q): CA 57.730 57.730 57.682 0.048 RESID 78 (Q): CB 28.156 28.156 27.861 0.295 RESID 78 (Q): H 8.614 8.614 8.680 -0.066 RESID 79 (D): N 116.803 116.803 117.079 -0.276 RESID 79 (D): HA 4.901 4.901 4.725 0.176 RESID 79 (D): CA 54.261 54.261 53.663 0.598 RESID 79 (D): CB 43.008 43.008 42.233 0.776 RESID 79 (D): H 7.486 7.486 7.705 -0.219 RESID 80 (I): N 121.887 121.887 121.550 0.337 RESID 80 (I): HA 4.344 4.344 3.892 0.452 RESID 80 (I): CA 63.397 63.397 61.881 1.516 RESID 80 (I): CB 38.796 38.796 36.091 2.705 RESID 80 (I): H 7.278 7.278 7.563 -0.285 RESID 81 (Q): N 126.140 126.140 126.187 -0.047 RESID 81 (Q): HA 4.983 4.983 4.809 0.174 RESID 81 (Q): CA 54.165 54.165 54.180 -0.015 RESID 81 (Q): CB 32.639 32.639 32.807 -0.168 RESID 81 (Q): H 8.318 8.318 8.260 0.058 RESID 82 (G): N 111.215 111.215 108.075 3.140 RESID 82 (G): CA 45.844 45.844 44.745 1.099 RESID 82 (G): H 8.484 8.484 8.322 0.162 RESID 83 (K): N 119.467 119.467 120.192 -0.725 RESID 83 (K): HA 3.986 3.986 4.342 -0.356 RESID 83 (K): CA 56.248 56.248 54.662 1.586 RESID 83 (K): CB 34.501 34.501 35.087 -0.586 RESID 83 (K): H 7.669 7.669 7.870 -0.201 RESID 84 (D): N 124.240 124.240 122.982 1.258 RESID 84 (D): HA 4.181 4.181 4.172 0.009 RESID 84 (D): CA 56.029 56.029 56.873 -0.844 RESID 84 (D): CB 39.258 39.258 40.277 -1.019 RESID 84 (D): H 9.052 9.052 8.899 0.153 RESID 85 (D): N 110.367 110.367 116.199 -5.832 RESID 85 (D): HA 4.240 4.240 4.692 -0.452 RESID 85 (D): CA 56.115 56.115 54.064 2.051 RESID 85 (D): CB 40.468 40.468 42.934 -2.466 RESID 85 (D): H 8.261 8.261 8.165 0.096 RESID 86 (K): N 119.587 119.587 121.527 -1.940 RESID 86 (K): HA 5.352 5.352 5.401 -0.049 RESID 86 (K): CA 55.218 55.218 55.354 -0.136 RESID 86 (K): CB 34.418 34.418 34.949 -0.531 RESID 86 (K): H 7.460 7.460 7.649 -0.189 RESID 87 (W): N 121.490 121.490 123.689 -2.199 RESID 87 (W): HA 5.307 5.307 5.115 0.192 RESID 87 (W): C 175.839 175.839 175.165 0.674 RESID 87 (W): CA 55.834 55.834 56.014 -0.180 RESID 87 (W): CB 34.217 34.217 33.584 0.633 RESID 87 (W): H 8.903 8.903 9.129 -0.226 RESID 88 (S): N 118.488 118.488 115.910 2.578 RESID 88 (S): HA 5.236 5.236 5.565 -0.329 RESID 88 (S): CA 57.197 57.197 56.111 1.086 RESID 88 (S): CB 63.945 63.945 64.590 -0.645 RESID 88 (S): H 9.382 9.382 9.424 -0.042 RESID 89 (V): N 127.693 127.693 128.381 -0.688 RESID 89 (V): HA 4.620 4.620 4.323 0.297 RESID 89 (V): CA 59.246 59.246 60.698 -1.452 RESID 89 (V): CB 35.649 35.649 32.187 3.462 RESID 89 (V): H 9.360 9.360 8.609 0.751 RESID 90 (P): HA 4.077 4.077 4.287 -0.210 RESID 90 (P): C 174.726 174.726 176.593 -1.867 RESID 90 (P): CA 61.967 61.967 62.844 -0.878 RESID 90 (P): CB 31.095 31.095 31.642 -0.547 RESID 91 (L): N 126.522 126.522 120.680 5.842 RESID 91 (L): HA 4.818 4.818 4.213 0.605 RESID 91 (L): C 173.906 173.906 175.767 -1.861 RESID 91 (L): CA 53.978 53.978 54.610 -0.632 RESID 91 (L): CB 46.386 46.386 40.746 5.639 RESID 91 (L): H 8.767 8.767 8.147 0.620 RESID 92 (T): HA 5.105 5.105 4.396 0.709 RESID 92 (T): H 9.034 9.034 7.559 1.475 RESID 93 (V): HA 4.532 4.532 4.756 -0.224 RESID 93 (V): CA 61.333 61.333 60.785 0.548 RESID 93 (V): CB 33.826 33.826 35.025 -1.199 RESID 94 (R): N 126.565 126.565 128.041 -1.476 RESID 94 (R): HA 4.900 4.900 4.503 0.397 RESID 94 (R): CA 55.931 55.931 55.866 0.065 RESID 94 (R): CB 31.104 31.104 30.407 0.697 RESID 94 (R): H 8.833 8.833 9.264 -0.431 RESID 95 (G): N 112.938 112.938 111.999 0.939 RESID 95 (G): CA 44.454 44.454 44.884 -0.430 RESID 95 (G): H 8.562 8.562 8.257 0.305 RESID 96 (K): N 119.229 119.229 124.433 -5.204 RESID 96 (K): HA 4.243 4.243 4.336 -0.093 RESID 96 (K): CA 59.295 59.295 57.689 1.606 RESID 96 (K): CB 32.597 32.597 32.681 -0.084 RESID 96 (K): H 8.074 8.074 8.536 -0.462 RESID 97 (S): N 111.880 111.880 114.147 -2.267 RESID 97 (S): HA 4.625 4.625 4.480 0.145 RESID 97 (S): CA 58.593 58.593 58.456 0.137 RESID 97 (S): CB 64.106 64.106 63.263 0.843 RESID 97 (S): H 8.828 8.828 8.133 0.695 RESID 98 (A): N 122.995 122.995 124.550 -1.555 RESID 98 (A): HA 4.121 4.121 4.511 -0.390 RESID 98 (A): CA 51.218 51.218 51.215 0.003 RESID 98 (A): CB 21.866 21.866 20.377 1.489 RESID 98 (A): H 7.341 7.341 7.182 0.159 RESID 99 (D): N 115.649 115.649 119.202 -3.553 RESID 99 (D): HA 5.435 5.435 4.723 0.712 RESID 99 (D): CA 52.144 52.144 53.386 -1.242 RESID 99 (D): CB 43.392 43.392 42.952 0.440 RESID 99 (D): H 8.206 8.206 8.344 -0.138 RESID 100 (I): N 120.032 120.032 119.897 0.135 RESID 100 (I): HA 4.177 4.177 4.447 -0.270 RESID 100 (I): CA 60.560 60.560 60.295 0.265 RESID 100 (I): CB 41.095 41.095 41.052 0.043 RESID 100 (I): H 9.039 9.039 8.141 0.898 RESID 104 (V): HA 4.779 4.779 4.894 -0.115 RESID 104 (V): CA 61.192 61.192 61.123 0.069 RESID 104 (V): CB 31.896 31.896 35.330 -3.434 RESID 105 (S): N 124.376 124.376 123.466 0.910 RESID 105 (S): HA 5.393 5.393 5.084 0.309 RESID 105 (S): CA 56.419 56.419 58.055 -1.636 RESID 105 (S): CB 63.496 63.496 63.727 -0.231 RESID 105 (S): H 8.973 8.973 9.233 -0.260 RESID 106 (V): N 127.349 127.349 128.113 -0.764 RESID 106 (V): HA 4.090 4.090 4.259 -0.169 RESID 106 (V): CA 61.843 61.843 61.638 0.205 RESID 106 (V): CB 34.995 34.995 32.135 2.860 RESID 106 (V): H 9.254 9.254 9.077 0.177 RESID 107 (D): N 126.522 126.522 128.757 -2.235 RESID 107 (D): HA 5.149 5.149 5.047 0.102 RESID 107 (D): CA 52.528 52.528 54.047 -1.519 RESID 107 (D): CB 41.694 41.694 42.430 -0.736 RESID 107 (D): H 8.877 8.877 8.634 0.243 RESID 108 (C): N 120.863 120.863 126.304 -5.441 RESID 108 (C): HA 4.828 4.828 4.348 0.480 RESID 108 (C): CA 57.070 57.070 60.996 -3.926 RESID 108 (C): CB 40.994 40.994 27.625 13.369 RESID 108 (C): H 8.989 8.989 9.349 -0.360 RESID 109 (K): N 118.800 118.800 120.458 -1.658 RESID 109 (K): HA 4.384 4.384 4.134 0.250 RESID 109 (K): CA 58.418 58.418 58.584 -0.166 RESID 109 (K): CB 32.625 32.625 31.934 0.691 RESID 109 (K): H 8.374 8.374 8.875 -0.501 RESID 110 (A): N 119.495 119.495 118.850 0.645 RESID 110 (A): HA 4.285 4.285 4.401 -0.116 RESID 110 (A): CA 52.221 52.221 52.071 0.150 RESID 110 (A): CB 19.837 19.837 19.309 0.528 RESID 110 (A): H 7.777 7.777 7.662 0.115 RESID 111 (G): N 107.111 107.111 107.702 -0.591 RESID 111 (G): CA 47.745 47.745 45.204 2.541 RESID 111 (G): H 8.084 8.084 7.642 0.442 RESID 112 (M): N 118.682 118.682 117.789 0.893 RESID 112 (M): HA 5.426 5.426 4.602 0.824 RESID 112 (M): CA 53.755 53.755 53.980 -0.225 RESID 112 (M): CB 37.293 37.293 37.115 0.178 RESID 112 (M): H 7.731 7.731 7.829 -0.098 RESID 113 (A): N 123.295 123.295 121.907 1.388 RESID 113 (A): HA 5.297 5.297 5.173 0.124 RESID 113 (A): CA 50.306 50.306 50.963 -0.657 RESID 113 (A): CB 23.342 23.342 21.241 2.101 RESID 113 (A): H 9.225 9.225 8.289 0.936 RESID 114 (E): N 120.553 120.553 125.099 -4.546 RESID 114 (E): HA 5.348 5.348 4.596 0.752 RESID 114 (E): CA 54.721 54.721 54.545 0.176 RESID 114 (E): CB 32.530 32.530 31.843 0.687 RESID 114 (E): H 8.840 8.840 8.584 0.256 N HA C CA CB H RESID 24 (N): 2.727 ----- 0.719 0.254 0.046 0.073 RESID 25 (E): 1.609 -0.024 1.037 1.036 1.484 0.151 RESID 26 (T): 0.049 -0.047 -0.599 -0.633 0.670 0.113 RESID 27 (S): 0.450 0.549 0.138 -0.589 0.396 0.596 RESID 29 (S): ----- 0.678 0.917 -0.094 0.441 ----- RESID 30 (V): -5.893 0.629 0.648 -2.894 2.097 1.220 RESID 31 (T): -6.875 0.034 -0.359 1.244 -0.002 0.125 RESID 32 (F): 6.122 -0.745 -0.675 0.841 -0.396 -0.044 RESID 33 (P): ----- -0.558 ----- 0.298 -0.844 ----- RESID 34 (K): -2.106 -0.212 ----- 1.648 -1.671 -0.579 RESID 35 (C): -1.848 0.237 ----- -2.818 12.727 0.362 RESID 36 (E): -1.706 -0.115 ----- 0.726 0.004 0.197 RESID 37 (D): -3.287 -0.087 ----- 0.684 -1.160 0.738 RESID 38 (L): -2.086 0.241 ----- -0.314 0.442 -0.061 RESID 39 (D): -2.004 0.013 ----- -1.776 -1.842 -0.528 RESID 40 (A): -1.085 0.001 ----- 0.699 -0.263 -0.103 RESID 41 (A): -2.799 -0.118 ----- 0.211 -0.352 -0.314 RESID 42 (G): 2.306 ----- ----- 0.479 ----- 0.808 RESID 43 (I): 3.071 0.263 ----- -1.827 -1.027 0.370 RESID 44 (A): 2.579 -0.187 ----- 0.302 0.974 0.325 RESID 45 (A): -2.442 0.005 ----- 0.092 0.224 -0.090 RESID 46 (S): 0.474 -0.158 ----- 0.416 -0.058 0.176 RESID 47 (V): 1.570 0.346 ----- 0.809 0.319 0.197 RESID 48 (K): -1.622 -0.375 ----- 0.942 0.557 -0.462 RESID 49 (R): -1.917 0.096 ----- 0.075 0.399 -0.140 RESID 50 (D): -0.059 -0.197 ----- 1.277 3.100 0.189 RESID 51 (Y): 2.335 ----- ----- 2.163 0.555 1.180 RESID 52 (Q): -2.815 0.040 -0.102 0.498 ----- -0.215 RESID 53 (Q): -3.943 ----- 0.858 0.858 0.472 0.924 RESID 66 (V): ----- 0.265 ----- 0.626 1.037 ----- RESID 67 (G): -2.328 ----- ----- 1.264 ----- -0.231 RESID 71 (P): ----- -0.415 0.027 -0.097 0.103 ----- RESID 72 (V): -1.755 0.045 -0.837 0.463 1.289 0.393 RESID 73 (A): -3.457 0.379 -0.522 -0.998 1.811 -0.124 RESID 74 (W): -1.782 -0.269 1.148 2.002 0.604 0.488 RESID 75 (V): ----- 0.243 -0.187 0.071 1.091 ----- RESID 76 (S): -1.506 -0.229 ----- -1.273 -1.349 -0.620 RESID 77 (L): 1.132 -0.230 ----- -0.088 0.263 -0.857 RESID 78 (Q): -1.563 -0.020 ----- 0.048 0.295 -0.066 RESID 79 (D): -0.276 0.176 ----- 0.598 0.776 -0.219 RESID 80 (I): 0.337 0.452 ----- 1.516 2.705 -0.285 RESID 81 (Q): -0.047 0.174 ----- -0.015 -0.168 0.058 RESID 82 (G): 3.140 ----- ----- 1.099 ----- 0.162 RESID 83 (K): -0.725 -0.356 ----- 1.586 -0.586 -0.201 RESID 84 (D): 1.258 0.009 ----- -0.844 -1.019 0.153 RESID 85 (D): -5.832 -0.452 ----- 2.051 -2.466 0.096 RESID 86 (K): -1.940 -0.049 ----- -0.136 -0.531 -0.189 RESID 87 (W): -2.199 0.192 0.674 -0.180 0.633 -0.226 RESID 88 (S): 2.578 -0.329 ----- 1.086 -0.645 -0.042 RESID 89 (V): -0.688 0.297 ----- -1.452 3.462 0.751 RESID 90 (P): ----- -0.210 -1.867 -0.878 -0.547 ----- RESID 91 (L): 5.842 0.605 -1.861 -0.632 5.639 0.620 RESID 92 (T): ----- 0.709 ----- ----- ----- 1.475 RESID 93 (V): ----- -0.224 ----- 0.548 -1.199 ----- RESID 94 (R): -1.476 0.397 ----- 0.065 0.697 -0.431 RESID 95 (G): 0.939 ----- ----- -0.430 ----- 0.305 RESID 96 (K): -5.204 -0.093 ----- 1.606 -0.084 -0.462 RESID 97 (S): -2.267 0.145 ----- 0.137 0.843 0.695 RESID 98 (A): -1.555 -0.390 ----- 0.003 1.489 0.159 RESID 99 (D): -3.553 0.712 ----- -1.242 0.440 -0.138 RESID 100 (I): 0.135 -0.270 ----- 0.265 0.043 0.898 RESID 104 (V): ----- -0.115 ----- 0.069 -3.434 ----- RESID 105 (S): 0.910 0.309 ----- -1.636 -0.231 -0.260 RESID 106 (V): -0.764 -0.169 ----- 0.205 2.860 0.177 RESID 107 (D): -2.235 0.102 ----- -1.519 -0.736 0.243 RESID 108 (C): -5.441 0.480 ----- -3.926 13.369 -0.360 RESID 109 (K): -1.658 0.250 ----- -0.166 0.691 -0.501 RESID 110 (A): 0.645 -0.116 ----- 0.150 0.528 0.115 RESID 111 (G): -0.591 ----- ----- 2.541 ----- 0.442 RESID 112 (M): 0.893 0.824 ----- -0.225 0.178 -0.098 RESID 113 (A): 1.388 0.124 ----- -0.657 2.101 0.936 RESID 114 (E): -4.546 0.752 ----- 0.176 0.687 0.256 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 63 Average Difference: 0.847 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 72 Average Difference: -0.087 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 18 Average Difference: 0.047 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 72 Average Difference: -0.108 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 2.672 ppm Count: 66 Average Difference: -0.725 +/- 2.591 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.130 +/- 0.477 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 52.831 0.745 RESID 23 (N): CB 38.913 38.913 39.714 -0.801 RESID 24 (N): N 119.074 119.074 121.912 -2.838 RESID 24 (N): C 175.201 175.201 174.662 0.539 RESID 24 (N): CA 53.609 53.609 53.887 -0.278 RESID 24 (N): CB 38.885 38.885 38.874 0.011 RESID 24 (N): H 8.546 8.546 8.725 -0.179 RESID 25 (E): N 120.681 120.681 117.661 3.020 RESID 25 (E): HA 4.512 4.512 4.157 0.355 RESID 25 (E): C 176.957 176.957 175.184 1.773 RESID 25 (E): CA 57.107 57.107 56.120 0.987 RESID 25 (E): CB 30.502 30.502 29.410 1.093 RESID 25 (E): H 8.431 8.431 8.423 0.008 RESID 26 (T): N 113.493 113.493 111.957 1.536 RESID 26 (T): HA 4.332 4.332 4.399 -0.067 RESID 26 (T): C 174.268 174.268 174.685 -0.417 RESID 26 (T): CA 61.970 61.970 62.447 -0.477 RESID 26 (T): CB 70.089 70.089 69.211 0.878 RESID 26 (T): H 8.198 8.198 7.975 0.223 RESID 27 (S): N 117.653 117.653 120.733 -3.080 RESID 27 (S): HA 5.077 5.077 4.653 0.424 RESID 27 (S): C 174.087 174.087 174.725 -0.638 RESID 27 (S): CA 57.821 57.821 58.000 -0.179 RESID 27 (S): CB 64.827 64.827 63.758 1.069 RESID 27 (S): H 8.180 8.180 8.681 -0.501 RESID 29 (S): HA 5.455 5.455 4.695 0.760 RESID 29 (S): C 174.725 174.725 172.947 1.778 RESID 29 (S): CA 57.885 57.885 57.802 0.083 RESID 29 (S): CB 63.990 63.990 63.960 0.030 RESID 30 (V): N 118.961 118.961 123.937 -4.976 RESID 30 (V): HA 5.002 5.002 4.375 0.627 RESID 30 (V): C 175.300 175.300 174.662 0.638 RESID 30 (V): CA 58.828 58.828 62.538 -3.710 RESID 30 (V): CB 36.058 36.058 35.498 0.560 RESID 30 (V): H 9.435 9.435 8.439 0.996 RESID 31 (T): N 116.623 116.623 122.056 -5.433 RESID 31 (T): HA 4.726 4.726 4.631 0.095 RESID 31 (T): C 173.102 173.102 173.468 -0.366 RESID 31 (T): CA 63.291 63.291 60.458 2.833 RESID 31 (T): CB 69.490 69.490 69.334 0.156 RESID 31 (T): H 8.284 8.284 8.130 0.154 RESID 32 (F): N 129.214 129.214 124.075 5.139 RESID 32 (F): HA 4.167 4.167 5.083 -0.916 RESID 32 (F): C 172.082 172.082 172.880 -0.798 RESID 32 (F): CA 55.403 55.403 54.129 1.274 RESID 32 (F): CB 39.318 39.318 39.260 0.058 RESID 32 (F): H 8.029 8.029 7.435 0.594 RESID 33 (P): HA 4.130 4.130 4.835 -0.705 RESID 33 (P): CA 62.885 62.885 62.689 0.196 RESID 33 (P): CB 31.435 31.435 32.173 -0.738 RESID 34 (K): N 120.291 120.291 123.950 -3.659 RESID 34 (K): HA 4.172 4.172 4.403 -0.231 RESID 34 (K): CA 58.877 58.877 57.811 1.066 RESID 34 (K): CB 31.852 31.852 33.641 -1.789 RESID 34 (K): H 7.980 7.980 8.722 -0.742 RESID 35 (C): N 116.206 116.206 117.248 -1.042 RESID 35 (C): HA 5.081 5.081 4.894 0.187 RESID 35 (C): CA 54.045 54.045 56.681 -2.636 RESID 35 (C): CB 40.904 40.904 27.808 13.096 RESID 35 (C): H 8.056 8.056 8.233 -0.177 RESID 36 (E): N 122.110 122.110 124.297 -2.187 RESID 36 (E): HA 4.017 4.017 4.178 -0.161 RESID 36 (E): CA 59.377 59.377 58.691 0.686 RESID 36 (E): CB 29.852 29.852 29.771 0.081 RESID 36 (E): H 8.949 8.949 8.727 0.222 RESID 37 (D): N 115.460 115.460 118.756 -3.296 RESID 37 (D): HA 4.586 4.586 4.757 -0.171 RESID 37 (D): CA 54.947 54.947 54.131 0.816 RESID 37 (D): CB 40.051 40.051 41.425 -1.374 RESID 37 (D): H 8.947 8.947 8.260 0.687 RESID 38 (L): N 119.514 119.514 122.006 -2.492 RESID 38 (L): HA 4.550 4.550 4.312 0.238 RESID 38 (L): CA 54.800 54.800 55.634 -0.834 RESID 38 (L): CB 43.291 43.291 42.654 0.637 RESID 38 (L): H 7.468 7.468 7.586 -0.118 RESID 39 (D): N 118.819 118.819 121.314 -2.495 RESID 39 (D): HA 4.831 4.831 4.838 -0.007 RESID 39 (D): CA 51.261 51.261 53.115 -1.854 RESID 39 (D): CB 41.863 41.863 44.071 -2.208 RESID 39 (D): H 7.645 7.645 8.153 -0.508 RESID 40 (A): N 120.945 120.945 122.076 -1.131 RESID 40 (A): HA 3.202 3.202 3.269 -0.067 RESID 40 (A): CA 55.690 55.690 55.089 0.601 RESID 40 (A): CB 18.317 18.317 18.668 -0.351 RESID 40 (A): H 8.457 8.457 8.626 -0.169 RESID 41 (A): N 117.582 117.582 120.474 -2.892 RESID 41 (A): HA 3.921 3.921 4.032 -0.111 RESID 41 (A): CA 55.042 55.042 54.952 0.090 RESID 41 (A): CB 17.773 17.773 18.070 -0.297 RESID 41 (A): H 7.944 7.944 8.319 -0.375 RESID 42 (G): N 109.614 109.614 107.226 2.388 RESID 42 (G): CA 47.069 47.069 46.647 0.422 RESID 42 (G): H 8.278 8.278 7.511 0.767 RESID 43 (I): N 126.734 126.734 123.600 3.134 RESID 43 (I): HA 3.731 3.731 3.443 0.288 RESID 43 (I): CA 61.614 61.614 63.515 -1.901 RESID 43 (I): CB 35.840 35.840 36.779 -0.939 RESID 43 (I): H 8.631 8.631 8.342 0.289 RESID 44 (A): N 123.871 123.871 121.437 2.434 RESID 44 (A): HA 3.676 3.676 3.866 -0.190 RESID 44 (A): CA 55.788 55.788 55.551 0.237 RESID 44 (A): CB 18.707 18.707 17.782 0.925 RESID 44 (A): H 8.347 8.347 8.010 0.337 RESID 45 (A): N 117.860 117.860 120.146 -2.286 RESID 45 (A): HA 4.047 4.047 4.050 -0.003 RESID 45 (A): CA 55.068 55.068 54.924 0.144 RESID 45 (A): CB 18.177 18.177 18.082 0.095 RESID 45 (A): H 7.593 7.593 7.638 -0.045 RESID 46 (S): N 115.177 115.177 114.436 0.741 RESID 46 (S): HA 4.103 4.103 4.294 -0.191 RESID 46 (S): CA 62.044 62.044 61.486 0.558 RESID 46 (S): CB 63.061 63.061 63.239 -0.178 RESID 46 (S): H 8.086 8.086 8.149 -0.063 RESID 47 (V): N 123.762 123.762 123.146 0.616 RESID 47 (V): HA 3.831 3.831 3.717 0.114 RESID 47 (V): CA 67.401 67.401 65.031 2.370 RESID 47 (V): CB 31.775 31.775 31.785 -0.010 RESID 47 (V): H 8.733 8.733 8.539 0.194 RESID 48 (K): N 118.412 118.412 120.245 -1.833 RESID 48 (K): HA 3.729 3.729 4.092 -0.363 RESID 48 (K): CA 61.242 61.242 60.408 0.834 RESID 48 (K): CB 32.696 32.696 32.047 0.649 RESID 48 (K): H 7.931 7.931 8.192 -0.261 RESID 49 (R): N 116.894 116.894 119.417 -2.523 RESID 49 (R): HA 4.123 4.123 4.035 0.088 RESID 49 (R): CA 59.414 59.414 59.043 0.371 RESID 49 (R): CB 30.338 30.338 29.644 0.694 RESID 49 (R): H 7.941 7.941 8.062 -0.121 RESID 50 (D): N 119.598 119.598 119.145 0.453 RESID 50 (D): HA 4.161 4.161 4.305 -0.144 RESID 50 (D): CA 58.581 58.581 57.780 0.801 RESID 50 (D): CB 43.769 43.769 40.762 3.007 RESID 50 (D): H 8.250 8.250 8.005 0.245 RESID 51 (Y): N 119.757 119.757 118.150 1.607 RESID 51 (Y): CA 62.615 62.615 60.835 1.780 RESID 51 (Y): CB 38.668 38.668 38.100 0.568 RESID 51 (Y): H 8.680 8.680 7.657 1.023 RESID 52 (Q): N 115.572 115.572 119.584 -4.012 RESID 52 (Q): HA 4.126 4.126 3.993 0.133 RESID 52 (Q): C 178.235 178.235 178.730 -0.495 RESID 52 (Q): CA 59.256 59.256 58.866 0.390 RESID 52 (Q): H 8.287 8.287 8.362 -0.075 RESID 53 (Q): N 114.416 114.416 119.830 -5.414 RESID 53 (Q): C 177.224 177.224 176.871 0.353 RESID 53 (Q): CA 57.673 57.673 57.898 -0.225 RESID 53 (Q): CB 29.425 29.425 28.724 0.701 RESID 53 (Q): H 8.848 8.848 8.133 0.715 RESID 66 (V): HA 4.239 4.239 4.346 -0.107 RESID 66 (V): CA 63.712 63.712 62.667 1.045 RESID 66 (V): CB 32.252 32.252 32.568 -0.316 RESID 67 (G): N 108.542 108.542 109.117 -0.575 RESID 67 (G): CA 45.910 45.910 45.284 0.626 RESID 67 (G): H 8.027 8.027 7.922 0.105 RESID 71 (P): HA 4.129 4.129 4.713 -0.584 RESID 71 (P): C 176.009 176.009 176.618 -0.609 RESID 71 (P): CA 62.889 62.889 62.820 0.069 RESID 71 (P): CB 32.769 32.769 32.409 0.360 RESID 72 (V): N 123.129 123.129 124.783 -1.654 RESID 72 (V): HA 4.166 4.166 4.191 -0.025 RESID 72 (V): C 174.364 174.364 174.906 -0.542 RESID 72 (V): CA 62.794 62.794 61.816 0.978 RESID 72 (V): CB 32.947 32.947 32.791 0.156 RESID 72 (V): H 8.537 8.537 7.926 0.612 RESID 73 (A): N 128.689 128.689 130.993 -2.304 RESID 73 (A): HA 5.437 5.437 5.357 0.080 RESID 73 (A): C 176.104 176.104 176.675 -0.571 RESID 73 (A): CA 50.307 50.307 50.700 -0.393 RESID 73 (A): CB 21.672 21.672 20.861 0.811 RESID 73 (A): H 8.272 8.272 8.507 -0.235 RESID 74 (W): N 122.550 122.550 122.870 -0.320 RESID 74 (W): HA 4.890 4.890 5.034 -0.144 RESID 74 (W): C 174.515 174.515 172.798 1.717 RESID 74 (W): CA 56.883 56.883 55.459 1.424 RESID 74 (W): CB 32.120 32.120 32.127 -0.007 RESID 74 (W): H 9.301 9.301 9.118 0.183 RESID 75 (V): HA 4.424 4.424 4.741 -0.317 RESID 75 (V): C 174.906 174.906 175.230 -0.324 RESID 75 (V): CA 60.326 60.326 59.391 0.935 RESID 75 (V): CB 34.985 34.985 34.985 0.000 RESID 76 (S): N 121.442 121.442 123.673 -2.231 RESID 76 (S): HA 4.427 4.427 4.749 -0.322 RESID 76 (S): CA 55.979 55.979 57.463 -1.484 RESID 76 (S): CB 62.223 62.223 63.387 -1.164 RESID 76 (S): H 7.855 7.855 8.250 -0.395 RESID 77 (L): N 129.932 129.932 129.834 0.098 RESID 77 (L): HA 3.829 3.829 4.056 -0.227 RESID 77 (L): CA 58.257 58.257 58.659 -0.402 RESID 77 (L): CB 41.844 41.844 41.598 0.246 RESID 77 (L): H 8.256 8.256 9.134 -0.878 RESID 78 (Q): N 115.179 115.179 117.363 -2.184 RESID 78 (Q): HA 4.186 4.186 4.215 -0.029 RESID 78 (Q): CA 57.730 57.730 58.026 -0.297 RESID 78 (Q): CB 28.156 28.156 28.092 0.064 RESID 78 (Q): H 8.614 8.614 8.673 -0.059 RESID 79 (D): N 116.803 116.803 117.025 -0.222 RESID 79 (D): HA 4.901 4.901 4.776 0.125 RESID 79 (D): CA 54.261 54.261 53.258 1.003 RESID 79 (D): CB 43.008 43.008 42.151 0.856 RESID 79 (D): H 7.486 7.486 7.700 -0.214 RESID 80 (I): N 121.887 121.887 121.769 0.118 RESID 80 (I): HA 4.344 4.344 3.967 0.377 RESID 80 (I): CA 63.397 63.397 61.800 1.597 RESID 80 (I): CB 38.796 38.796 36.148 2.648 RESID 80 (I): H 7.278 7.278 7.611 -0.333 RESID 81 (Q): N 126.140 126.140 126.345 -0.205 RESID 81 (Q): HA 4.983 4.983 4.852 0.131 RESID 81 (Q): CA 54.165 54.165 54.125 0.040 RESID 81 (Q): CB 32.639 32.639 33.105 -0.466 RESID 81 (Q): H 8.318 8.318 8.351 -0.033 RESID 82 (G): N 111.215 111.215 107.583 3.632 RESID 82 (G): CA 45.844 45.844 45.015 0.829 RESID 82 (G): H 8.484 8.484 8.154 0.330 RESID 83 (K): N 119.467 119.467 120.307 -0.840 RESID 83 (K): HA 3.986 3.986 4.417 -0.431 RESID 83 (K): CA 56.248 56.248 54.575 1.673 RESID 83 (K): CB 34.501 34.501 35.661 -1.160 RESID 83 (K): H 7.669 7.669 8.004 -0.335 RESID 84 (D): N 124.240 124.240 121.749 2.491 RESID 84 (D): HA 4.181 4.181 4.233 -0.052 RESID 84 (D): CA 56.029 56.029 56.840 -0.811 RESID 84 (D): CB 39.258 39.258 40.237 -0.979 RESID 84 (D): H 9.052 9.052 8.700 0.352 RESID 85 (D): N 110.367 110.367 116.868 -6.501 RESID 85 (D): HA 4.240 4.240 4.569 -0.329 RESID 85 (D): CA 56.115 56.115 53.782 2.333 RESID 85 (D): CB 40.468 40.468 42.771 -2.303 RESID 85 (D): H 8.261 8.261 8.305 -0.044 RESID 86 (K): N 119.587 119.587 121.397 -1.810 RESID 86 (K): HA 5.352 5.352 5.443 -0.091 RESID 86 (K): CA 55.218 55.218 55.312 -0.094 RESID 86 (K): CB 34.418 34.418 34.856 -0.438 RESID 86 (K): H 7.460 7.460 7.752 -0.292 RESID 87 (W): N 121.490 121.490 122.181 -0.691 RESID 87 (W): HA 5.307 5.307 5.143 0.164 RESID 87 (W): C 175.839 175.839 175.420 0.419 RESID 87 (W): CA 55.834 55.834 56.201 -0.367 RESID 87 (W): CB 34.217 34.217 33.817 0.400 RESID 87 (W): H 8.903 8.903 9.271 -0.368 RESID 88 (S): N 118.488 118.488 115.766 2.722 RESID 88 (S): HA 5.236 5.236 5.600 -0.364 RESID 88 (S): CA 57.197 57.197 56.658 0.539 RESID 88 (S): CB 63.945 63.945 64.805 -0.860 RESID 88 (S): H 9.382 9.382 9.537 -0.155 RESID 89 (V): N 127.693 127.693 127.639 0.054 RESID 89 (V): HA 4.620 4.620 4.461 0.159 RESID 89 (V): CA 59.246 59.246 59.477 -0.231 RESID 89 (V): CB 35.649 35.649 32.747 2.902 RESID 89 (V): H 9.360 9.360 8.970 0.390 RESID 90 (P): HA 4.077 4.077 4.431 -0.354 RESID 90 (P): C 174.726 174.726 175.207 -0.481 RESID 90 (P): CA 61.967 61.967 62.563 -0.596 RESID 90 (P): CB 31.095 31.095 31.903 -0.808 RESID 91 (L): N 126.522 126.522 125.833 0.689 RESID 91 (L): HA 4.818 4.818 4.316 0.502 RESID 91 (L): C 173.906 173.906 176.883 -2.977 RESID 91 (L): CA 53.978 53.978 53.730 0.248 RESID 91 (L): CB 46.386 46.386 41.134 5.252 RESID 91 (L): H 8.767 8.767 8.473 0.294 RESID 92 (T): HA 5.105 5.105 4.363 0.742 RESID 92 (T): H 9.034 9.034 8.799 0.235 RESID 93 (V): HA 4.532 4.532 5.169 -0.637 RESID 93 (V): CA 61.333 61.333 60.281 1.052 RESID 93 (V): CB 33.826 33.826 35.023 -1.197 RESID 94 (R): N 126.565 126.565 128.096 -1.531 RESID 94 (R): HA 4.900 4.900 4.479 0.421 RESID 94 (R): CA 55.931 55.931 55.931 -0.000 RESID 94 (R): CB 31.104 31.104 30.410 0.694 RESID 94 (R): H 8.833 8.833 8.900 -0.067 RESID 95 (G): N 112.938 112.938 110.957 1.981 RESID 95 (G): CA 44.454 44.454 45.105 -0.652 RESID 95 (G): H 8.562 8.562 8.049 0.513 RESID 96 (K): N 119.229 119.229 119.731 -0.502 RESID 96 (K): HA 4.243 4.243 4.372 -0.129 RESID 96 (K): CA 59.295 59.295 57.548 1.747 RESID 96 (K): CB 32.597 32.597 32.542 0.055 RESID 96 (K): H 8.074 8.074 8.502 -0.428 RESID 97 (S): N 111.880 111.880 115.571 -3.691 RESID 97 (S): HA 4.625 4.625 4.488 0.137 RESID 97 (S): CA 58.593 58.593 57.784 0.809 RESID 97 (S): CB 64.106 64.106 63.853 0.253 RESID 97 (S): H 8.828 8.828 8.040 0.788 RESID 98 (A): N 122.995 122.995 124.715 -1.720 RESID 98 (A): HA 4.121 4.121 4.579 -0.458 RESID 98 (A): CA 51.218 51.218 51.384 -0.166 RESID 98 (A): CB 21.866 21.866 19.980 1.887 RESID 98 (A): H 7.341 7.341 7.472 -0.131 RESID 99 (D): N 115.649 115.649 122.656 -7.007 RESID 99 (D): HA 5.435 5.435 4.774 0.661 RESID 99 (D): CA 52.144 52.144 53.181 -1.037 RESID 99 (D): CB 43.392 43.392 42.586 0.806 RESID 99 (D): H 8.206 8.206 8.494 -0.288 RESID 100 (I): N 120.032 120.032 117.653 2.379 RESID 100 (I): HA 4.177 4.177 4.549 -0.372 RESID 100 (I): CA 60.560 60.560 60.066 0.494 RESID 100 (I): CB 41.095 41.095 36.230 4.864 RESID 100 (I): H 9.039 9.039 8.153 0.886 RESID 104 (V): HA 4.779 4.779 4.710 0.069 RESID 104 (V): CA 61.192 61.192 61.528 -0.336 RESID 104 (V): CB 31.896 31.896 33.276 -1.380 RESID 105 (S): N 124.376 124.376 121.731 2.645 RESID 105 (S): HA 5.393 5.393 5.323 0.070 RESID 105 (S): CA 56.419 56.419 56.508 -0.089 RESID 105 (S): CB 63.496 63.496 63.969 -0.473 RESID 105 (S): H 8.973 8.973 8.579 0.394 RESID 106 (V): N 127.349 127.349 129.640 -2.291 RESID 106 (V): HA 4.090 4.090 4.430 -0.340 RESID 106 (V): CA 61.843 61.843 61.733 0.110 RESID 106 (V): CB 34.995 34.995 33.841 1.154 RESID 106 (V): H 9.254 9.254 9.285 -0.031 RESID 107 (D): N 126.522 126.522 128.044 -1.522 RESID 107 (D): HA 5.149 5.149 5.058 0.091 RESID 107 (D): CA 52.528 52.528 53.994 -1.466 RESID 107 (D): CB 41.694 41.694 41.481 0.213 RESID 107 (D): H 8.877 8.877 8.672 0.205 RESID 108 (C): N 120.863 120.863 125.872 -5.009 RESID 108 (C): HA 4.828 4.828 4.376 0.452 RESID 108 (C): CA 57.070 57.070 61.438 -4.368 RESID 108 (C): CB 40.994 40.994 27.716 13.278 RESID 108 (C): H 8.989 8.989 9.226 -0.237 RESID 109 (K): N 118.800 118.800 119.827 -1.027 RESID 109 (K): HA 4.384 4.384 4.171 0.213 RESID 109 (K): CA 58.418 58.418 58.340 0.078 RESID 109 (K): CB 32.625 32.625 32.143 0.482 RESID 109 (K): H 8.374 8.374 9.044 -0.670 RESID 110 (A): N 119.495 119.495 118.686 0.809 RESID 110 (A): HA 4.285 4.285 4.349 -0.064 RESID 110 (A): CA 52.221 52.221 52.184 0.037 RESID 110 (A): CB 19.837 19.837 20.057 -0.220 RESID 110 (A): H 7.777 7.777 7.551 0.226 RESID 111 (G): N 107.111 107.111 105.995 1.116 RESID 111 (G): CA 47.745 47.745 45.455 2.290 RESID 111 (G): H 8.084 8.084 7.620 0.464 RESID 112 (M): N 118.682 118.682 117.915 0.767 RESID 112 (M): HA 5.426 5.426 4.625 0.801 RESID 112 (M): CA 53.755 53.755 53.968 -0.212 RESID 112 (M): CB 37.293 37.293 37.074 0.219 RESID 112 (M): H 7.731 7.731 7.805 -0.074 RESID 113 (A): N 123.295 123.295 121.667 1.628 RESID 113 (A): HA 5.297 5.297 5.334 -0.037 RESID 113 (A): CA 50.306 50.306 51.608 -1.302 RESID 113 (A): CB 23.342 23.342 21.605 1.738 RESID 113 (A): H 9.225 9.225 8.358 0.867 RESID 114 (E): N 120.553 120.553 124.979 -4.426 RESID 114 (E): HA 5.348 5.348 4.593 0.755 RESID 114 (E): CA 54.721 54.721 55.623 -0.902 RESID 114 (E): CB 32.530 32.530 30.708 1.822 RESID 114 (E): H 8.840 8.840 8.978 -0.138 N HA C CA CB H RESID 24 (N): -2.838 ----- 0.539 -0.278 0.011 -0.179 RESID 25 (E): 3.020 0.355 1.773 0.987 1.093 0.008 RESID 26 (T): 1.536 -0.067 -0.417 -0.477 0.878 0.223 RESID 27 (S): -3.080 0.424 -0.638 -0.179 1.069 -0.501 RESID 29 (S): ----- 0.760 1.778 0.083 0.030 ----- RESID 30 (V): -4.976 0.627 0.638 -3.710 0.560 0.996 RESID 31 (T): -5.433 0.095 -0.366 2.833 0.156 0.154 RESID 32 (F): 5.139 -0.916 -0.798 1.274 0.058 0.594 RESID 33 (P): ----- -0.705 ----- 0.196 -0.738 ----- RESID 34 (K): -3.659 -0.231 ----- 1.066 -1.789 -0.742 RESID 35 (C): -1.042 0.187 ----- -2.636 13.096 -0.177 RESID 36 (E): -2.187 -0.161 ----- 0.686 0.081 0.222 RESID 37 (D): -3.296 -0.171 ----- 0.816 -1.374 0.687 RESID 38 (L): -2.492 0.238 ----- -0.834 0.637 -0.118 RESID 39 (D): -2.495 -0.007 ----- -1.854 -2.208 -0.508 RESID 40 (A): -1.131 -0.067 ----- 0.601 -0.351 -0.169 RESID 41 (A): -2.892 -0.111 ----- 0.090 -0.297 -0.375 RESID 42 (G): 2.388 ----- ----- 0.422 ----- 0.767 RESID 43 (I): 3.134 0.288 ----- -1.901 -0.939 0.289 RESID 44 (A): 2.434 -0.190 ----- 0.237 0.925 0.337 RESID 45 (A): -2.286 -0.003 ----- 0.144 0.095 -0.045 RESID 46 (S): 0.741 -0.191 ----- 0.558 -0.178 -0.063 RESID 47 (V): 0.616 0.114 ----- 2.370 -0.010 0.194 RESID 48 (K): -1.833 -0.363 ----- 0.834 0.649 -0.261 RESID 49 (R): -2.523 0.088 ----- 0.371 0.694 -0.121 RESID 50 (D): 0.453 -0.144 ----- 0.801 3.007 0.245 RESID 51 (Y): 1.607 ----- ----- 1.780 0.568 1.023 RESID 52 (Q): -4.012 0.133 -0.495 0.390 ----- -0.075 RESID 53 (Q): -5.414 ----- 0.353 -0.225 0.701 0.715 RESID 66 (V): ----- -0.107 ----- 1.045 -0.316 ----- RESID 67 (G): -0.575 ----- ----- 0.626 ----- 0.105 RESID 71 (P): ----- -0.584 -0.609 0.069 0.360 ----- RESID 72 (V): -1.654 -0.025 -0.542 0.978 0.156 0.612 RESID 73 (A): -2.304 0.080 -0.571 -0.393 0.811 -0.235 RESID 74 (W): -0.320 -0.144 1.717 1.424 -0.007 0.183 RESID 75 (V): ----- -0.317 -0.324 0.935 0.000 ----- RESID 76 (S): -2.231 -0.322 ----- -1.484 -1.164 -0.395 RESID 77 (L): 0.098 -0.227 ----- -0.402 0.246 -0.878 RESID 78 (Q): -2.184 -0.029 ----- -0.297 0.064 -0.059 RESID 79 (D): -0.222 0.125 ----- 1.003 0.856 -0.214 RESID 80 (I): 0.118 0.377 ----- 1.597 2.648 -0.333 RESID 81 (Q): -0.205 0.131 ----- 0.040 -0.466 -0.033 RESID 82 (G): 3.632 ----- ----- 0.829 ----- 0.330 RESID 83 (K): -0.840 -0.431 ----- 1.673 -1.160 -0.335 RESID 84 (D): 2.491 -0.052 ----- -0.811 -0.979 0.352 RESID 85 (D): -6.501 -0.329 ----- 2.333 -2.303 -0.044 RESID 86 (K): -1.810 -0.091 ----- -0.094 -0.438 -0.292 RESID 87 (W): -0.691 0.164 0.419 -0.367 0.400 -0.368 RESID 88 (S): 2.722 -0.364 ----- 0.539 -0.860 -0.155 RESID 89 (V): 0.054 0.159 ----- -0.231 2.902 0.390 RESID 90 (P): ----- -0.354 -0.481 -0.596 -0.808 ----- RESID 91 (L): 0.689 0.502 -2.977 0.248 5.252 0.294 RESID 92 (T): ----- 0.742 ----- ----- ----- 0.235 RESID 93 (V): ----- -0.637 ----- 1.052 -1.197 ----- RESID 94 (R): -1.531 0.421 ----- -0.000 0.694 -0.067 RESID 95 (G): 1.981 ----- ----- -0.652 ----- 0.513 RESID 96 (K): -0.502 -0.129 ----- 1.747 0.055 -0.428 RESID 97 (S): -3.691 0.137 ----- 0.809 0.253 0.788 RESID 98 (A): -1.720 -0.458 ----- -0.166 1.887 -0.131 RESID 99 (D): -7.007 0.661 ----- -1.037 0.806 -0.288 RESID 100 (I): 2.379 -0.372 ----- 0.494 4.864 0.886 RESID 104 (V): ----- 0.069 ----- -0.336 -1.380 ----- RESID 105 (S): 2.645 0.070 ----- -0.089 -0.473 0.394 RESID 106 (V): -2.291 -0.340 ----- 0.110 1.154 -0.031 RESID 107 (D): -1.522 0.091 ----- -1.466 0.213 0.205 RESID 108 (C): -5.009 0.452 ----- -4.368 13.278 -0.237 RESID 109 (K): -1.027 0.213 ----- 0.078 0.482 -0.670 RESID 110 (A): 0.809 -0.064 ----- 0.037 -0.220 0.226 RESID 111 (G): 1.116 ----- ----- 2.290 ----- 0.464 RESID 112 (M): 0.767 0.801 ----- -0.212 0.219 -0.074 RESID 113 (A): 1.628 -0.037 ----- -1.302 1.738 0.867 RESID 114 (E): -4.426 0.755 ----- -0.902 1.822 -0.138 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 63 Average Difference: 0.915 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 72 Average Difference: -0.032 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 18 Average Difference: 0.056 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 72 Average Difference: -0.138 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 2.672 ppm Count: 66 Average Difference: -0.682 +/- 2.603 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 64 Average Difference: -0.071 +/- 0.429 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 53.129 0.447 RESID 23 (N): CB 38.913 38.913 38.081 0.832 RESID 24 (N): N 119.074 119.074 122.594 -3.520 RESID 24 (N): C 175.201 175.201 173.805 1.396 RESID 24 (N): CA 53.609 53.609 53.661 -0.052 RESID 24 (N): CB 38.885 38.885 39.806 -0.921 RESID 24 (N): H 8.546 8.546 8.434 0.112 RESID 25 (E): N 120.681 120.681 125.034 -4.353 RESID 25 (E): HA 4.512 4.512 4.451 0.061 RESID 25 (E): C 176.957 176.957 175.700 1.257 RESID 25 (E): CA 57.107 57.107 56.517 0.590 RESID 25 (E): CB 30.502 30.502 30.037 0.465 RESID 25 (E): H 8.431 8.431 8.553 -0.122 RESID 26 (T): N 113.493 113.493 117.792 -4.299 RESID 26 (T): HA 4.332 4.332 4.560 -0.228 RESID 26 (T): C 174.268 174.268 173.419 0.849 RESID 26 (T): CA 61.970 61.970 62.435 -0.465 RESID 26 (T): CB 70.089 70.089 69.546 0.543 RESID 26 (T): H 8.198 8.198 8.433 -0.235 RESID 27 (S): N 117.653 117.653 122.366 -4.713 RESID 27 (S): HA 5.077 5.077 4.659 0.418 RESID 27 (S): C 174.087 174.087 174.447 -0.360 RESID 27 (S): CA 57.821 57.821 58.390 -0.569 RESID 27 (S): CB 64.827 64.827 64.299 0.528 RESID 27 (S): H 8.180 8.180 8.408 -0.228 RESID 29 (S): HA 5.455 5.455 4.551 0.904 RESID 29 (S): C 174.725 174.725 174.045 0.680 RESID 29 (S): CA 57.885 57.885 58.347 -0.462 RESID 29 (S): CB 63.990 63.990 62.864 1.125 RESID 30 (V): N 118.961 118.961 125.378 -6.417 RESID 30 (V): HA 5.002 5.002 4.303 0.699 RESID 30 (V): C 175.300 175.300 174.285 1.015 RESID 30 (V): CA 58.828 58.828 62.336 -3.508 RESID 30 (V): CB 36.058 36.058 34.567 1.491 RESID 30 (V): H 9.435 9.435 8.123 1.312 RESID 31 (T): N 116.623 116.623 122.967 -6.344 RESID 31 (T): HA 4.726 4.726 4.661 0.065 RESID 31 (T): C 173.102 173.102 173.476 -0.374 RESID 31 (T): CA 63.291 63.291 62.068 1.223 RESID 31 (T): CB 69.490 69.490 69.515 -0.025 RESID 31 (T): H 8.284 8.284 8.208 0.076 RESID 32 (F): N 129.214 129.214 122.103 7.111 RESID 32 (F): HA 4.167 4.167 4.992 -0.825 RESID 32 (F): C 172.082 172.082 172.821 -0.739 RESID 32 (F): CA 55.403 55.403 54.318 1.085 RESID 32 (F): CB 39.318 39.318 39.701 -0.383 RESID 32 (F): H 8.029 8.029 7.807 0.222 RESID 33 (P): HA 4.130 4.130 4.821 -0.691 RESID 33 (P): CA 62.885 62.885 62.480 0.405 RESID 33 (P): CB 31.435 31.435 32.316 -0.881 RESID 34 (K): N 120.291 120.291 122.966 -2.675 RESID 34 (K): HA 4.172 4.172 4.350 -0.178 RESID 34 (K): CA 58.877 58.877 58.364 0.513 RESID 34 (K): CB 31.852 31.852 33.683 -1.831 RESID 34 (K): H 7.980 7.980 8.741 -0.761 RESID 35 (C): N 116.206 116.206 116.082 0.124 RESID 35 (C): HA 5.081 5.081 4.960 0.121 RESID 35 (C): CA 54.045 54.045 56.641 -2.595 RESID 35 (C): CB 40.904 40.904 28.128 12.776 RESID 35 (C): H 8.056 8.056 8.172 -0.116 RESID 36 (E): N 122.110 122.110 124.050 -1.940 RESID 36 (E): HA 4.017 4.017 4.175 -0.158 RESID 36 (E): CA 59.377 59.377 58.595 0.782 RESID 36 (E): CB 29.852 29.852 29.764 0.088 RESID 36 (E): H 8.949 8.949 8.717 0.232 RESID 37 (D): N 115.460 115.460 118.854 -3.394 RESID 37 (D): HA 4.586 4.586 4.753 -0.167 RESID 37 (D): CA 54.947 54.947 54.106 0.841 RESID 37 (D): CB 40.051 40.051 41.335 -1.284 RESID 37 (D): H 8.947 8.947 8.269 0.678 RESID 38 (L): N 119.514 119.514 121.769 -2.255 RESID 38 (L): HA 4.550 4.550 4.279 0.271 RESID 38 (L): CA 54.800 54.800 55.537 -0.737 RESID 38 (L): CB 43.291 43.291 42.737 0.554 RESID 38 (L): H 7.468 7.468 7.552 -0.084 RESID 39 (D): N 118.819 118.819 120.586 -1.767 RESID 39 (D): HA 4.831 4.831 4.935 -0.104 RESID 39 (D): CA 51.261 51.261 53.198 -1.937 RESID 39 (D): CB 41.863 41.863 43.280 -1.417 RESID 39 (D): H 7.645 7.645 8.139 -0.494 RESID 40 (A): N 120.945 120.945 122.118 -1.173 RESID 40 (A): HA 3.202 3.202 3.159 0.043 RESID 40 (A): CA 55.690 55.690 55.067 0.623 RESID 40 (A): CB 18.317 18.317 18.529 -0.212 RESID 40 (A): H 8.457 8.457 8.569 -0.112 RESID 41 (A): N 117.582 117.582 120.357 -2.775 RESID 41 (A): HA 3.921 3.921 4.028 -0.107 RESID 41 (A): CA 55.042 55.042 54.876 0.166 RESID 41 (A): CB 17.773 17.773 18.129 -0.356 RESID 41 (A): H 7.944 7.944 8.273 -0.329 RESID 42 (G): N 109.614 109.614 107.251 2.363 RESID 42 (G): CA 47.069 47.069 46.641 0.429 RESID 42 (G): H 8.278 8.278 7.669 0.609 RESID 43 (I): N 126.734 126.734 123.489 3.245 RESID 43 (I): HA 3.731 3.731 3.486 0.245 RESID 43 (I): CA 61.614 61.614 63.577 -1.963 RESID 43 (I): CB 35.840 35.840 36.848 -1.008 RESID 43 (I): H 8.631 8.631 8.191 0.440 RESID 44 (A): N 123.871 123.871 122.324 1.547 RESID 44 (A): HA 3.676 3.676 3.811 -0.135 RESID 44 (A): CA 55.788 55.788 55.557 0.231 RESID 44 (A): CB 18.707 18.707 17.890 0.817 RESID 44 (A): H 8.347 8.347 7.997 0.350 RESID 45 (A): N 117.860 117.860 120.004 -2.144 RESID 45 (A): HA 4.047 4.047 3.990 0.057 RESID 45 (A): CA 55.068 55.068 54.962 0.106 RESID 45 (A): CB 18.177 18.177 18.015 0.162 RESID 45 (A): H 7.593 7.593 7.661 -0.068 RESID 46 (S): N 115.177 115.177 114.568 0.609 RESID 46 (S): HA 4.103 4.103 4.270 -0.167 RESID 46 (S): CA 62.044 62.044 61.162 0.882 RESID 46 (S): CB 63.061 63.061 63.357 -0.296 RESID 46 (S): H 8.086 8.086 8.040 0.046 RESID 47 (V): N 123.762 123.762 122.714 1.048 RESID 47 (V): HA 3.831 3.831 4.029 -0.198 RESID 47 (V): CA 67.401 67.401 64.503 2.898 RESID 47 (V): CB 31.775 31.775 31.310 0.465 RESID 47 (V): H 8.733 8.733 8.498 0.235 RESID 48 (K): N 118.412 118.412 120.304 -1.892 RESID 48 (K): HA 3.729 3.729 4.085 -0.356 RESID 48 (K): CA 61.242 61.242 60.529 0.713 RESID 48 (K): CB 32.696 32.696 32.053 0.643 RESID 48 (K): H 7.931 7.931 8.300 -0.369 RESID 49 (R): N 116.894 116.894 119.823 -2.929 RESID 49 (R): HA 4.123 4.123 4.194 -0.071 RESID 49 (R): CA 59.414 59.414 59.152 0.262 RESID 49 (R): CB 30.338 30.338 29.995 0.343 RESID 49 (R): H 7.941 7.941 8.083 -0.142 RESID 50 (D): N 119.598 119.598 119.275 0.323 RESID 50 (D): HA 4.161 4.161 4.349 -0.188 RESID 50 (D): CA 58.581 58.581 57.271 1.310 RESID 50 (D): CB 43.769 43.769 40.584 3.185 RESID 50 (D): H 8.250 8.250 8.025 0.225 RESID 51 (Y): N 119.757 119.757 117.752 2.005 RESID 51 (Y): CA 62.615 62.615 60.772 1.843 RESID 51 (Y): CB 38.668 38.668 38.311 0.357 RESID 51 (Y): H 8.680 8.680 7.459 1.221 RESID 52 (Q): N 115.572 115.572 118.231 -2.659 RESID 52 (Q): HA 4.126 4.126 3.996 0.130 RESID 52 (Q): C 178.235 178.235 177.534 0.701 RESID 52 (Q): CA 59.256 59.256 58.503 0.753 RESID 52 (Q): H 8.287 8.287 8.237 0.050 RESID 53 (Q): N 114.416 114.416 117.489 -3.073 RESID 53 (Q): C 177.224 177.224 176.348 0.876 RESID 53 (Q): CA 57.673 57.673 56.832 0.841 RESID 53 (Q): CB 29.425 29.425 28.707 0.718 RESID 53 (Q): H 8.848 8.848 7.876 0.972 RESID 66 (V): HA 4.239 4.239 3.984 0.255 RESID 66 (V): CA 63.712 63.712 63.189 0.523 RESID 66 (V): CB 32.252 32.252 32.084 0.168 RESID 67 (G): N 108.542 108.542 105.591 2.951 RESID 67 (G): CA 45.910 45.910 44.491 1.419 RESID 67 (G): H 8.027 8.027 7.515 0.512 RESID 71 (P): HA 4.129 4.129 4.359 -0.230 RESID 71 (P): C 176.009 176.009 176.157 -0.148 RESID 71 (P): CA 62.889 62.889 63.020 -0.131 RESID 71 (P): CB 32.769 32.769 32.119 0.650 RESID 72 (V): N 123.129 123.129 122.847 0.282 RESID 72 (V): HA 4.166 4.166 4.263 -0.097 RESID 72 (V): C 174.364 174.364 175.840 -1.476 RESID 72 (V): CA 62.794 62.794 61.144 1.650 RESID 72 (V): CB 32.947 32.947 32.846 0.101 RESID 72 (V): H 8.537 8.537 8.384 0.153 RESID 73 (A): N 128.689 128.689 128.678 0.011 RESID 73 (A): HA 5.437 5.437 5.223 0.214 RESID 73 (A): C 176.104 176.104 177.031 -0.927 RESID 73 (A): CA 50.307 50.307 51.106 -0.799 RESID 73 (A): CB 21.672 21.672 20.367 1.305 RESID 73 (A): H 8.272 8.272 8.324 -0.052 RESID 74 (W): N 122.550 122.550 121.677 0.873 RESID 74 (W): HA 4.890 4.890 5.071 -0.181 RESID 74 (W): C 174.515 174.515 173.569 0.946 RESID 74 (W): CA 56.883 56.883 55.676 1.207 RESID 74 (W): CB 32.120 32.120 31.160 0.960 RESID 74 (W): H 9.301 9.301 8.983 0.318 RESID 75 (V): HA 4.424 4.424 4.425 -0.001 RESID 75 (V): C 174.906 174.906 175.363 -0.457 RESID 75 (V): CA 60.326 60.326 59.877 0.449 RESID 75 (V): CB 34.985 34.985 33.843 1.142 RESID 76 (S): N 121.442 121.442 122.172 -0.730 RESID 76 (S): HA 4.427 4.427 4.784 -0.357 RESID 76 (S): CA 55.979 55.979 57.334 -1.355 RESID 76 (S): CB 62.223 62.223 64.249 -2.026 RESID 76 (S): H 7.855 7.855 8.606 -0.751 RESID 77 (L): N 129.932 129.932 128.922 1.010 RESID 77 (L): HA 3.829 3.829 4.133 -0.304 RESID 77 (L): CA 58.257 58.257 58.359 -0.102 RESID 77 (L): CB 41.844 41.844 41.768 0.076 RESID 77 (L): H 8.256 8.256 9.054 -0.798 RESID 78 (Q): N 115.179 115.179 115.339 -0.160 RESID 78 (Q): HA 4.186 4.186 4.177 0.009 RESID 78 (Q): CA 57.730 57.730 58.062 -0.333 RESID 78 (Q): CB 28.156 28.156 28.301 -0.145 RESID 78 (Q): H 8.614 8.614 8.624 -0.010 RESID 79 (D): N 116.803 116.803 116.174 0.629 RESID 79 (D): HA 4.901 4.901 4.687 0.214 RESID 79 (D): CA 54.261 54.261 54.770 -0.509 RESID 79 (D): CB 43.008 43.008 41.705 1.303 RESID 79 (D): H 7.486 7.486 7.724 -0.238 RESID 80 (I): N 121.887 121.887 121.242 0.645 RESID 80 (I): HA 4.344 4.344 3.952 0.392 RESID 80 (I): CA 63.397 63.397 61.347 2.050 RESID 80 (I): CB 38.796 38.796 36.125 2.671 RESID 80 (I): H 7.278 7.278 7.542 -0.264 RESID 81 (Q): N 126.140 126.140 127.892 -1.752 RESID 81 (Q): HA 4.983 4.983 4.795 0.188 RESID 81 (Q): CA 54.165 54.165 53.773 0.392 RESID 81 (Q): CB 32.639 32.639 31.963 0.676 RESID 81 (Q): H 8.318 8.318 8.274 0.044 RESID 82 (G): N 111.215 111.215 107.535 3.680 RESID 82 (G): CA 45.844 45.844 44.777 1.067 RESID 82 (G): H 8.484 8.484 8.267 0.217 RESID 83 (K): N 119.467 119.467 120.193 -0.726 RESID 83 (K): HA 3.986 3.986 4.406 -0.420 RESID 83 (K): CA 56.248 56.248 54.550 1.698 RESID 83 (K): CB 34.501 34.501 34.803 -0.302 RESID 83 (K): H 7.669 7.669 8.067 -0.398 RESID 84 (D): N 124.240 124.240 124.653 -0.413 RESID 84 (D): HA 4.181 4.181 4.217 -0.036 RESID 84 (D): CA 56.029 56.029 57.340 -1.311 RESID 84 (D): CB 39.258 39.258 40.546 -1.288 RESID 84 (D): H 9.052 9.052 8.941 0.111 RESID 85 (D): N 110.367 110.367 114.156 -3.789 RESID 85 (D): HA 4.240 4.240 4.794 -0.554 RESID 85 (D): CA 56.115 56.115 53.964 2.151 RESID 85 (D): CB 40.468 40.468 42.655 -2.187 RESID 85 (D): H 8.261 8.261 8.280 -0.019 RESID 86 (K): N 119.587 119.587 121.525 -1.938 RESID 86 (K): HA 5.352 5.352 5.392 -0.040 RESID 86 (K): CA 55.218 55.218 55.347 -0.129 RESID 86 (K): CB 34.418 34.418 34.570 -0.152 RESID 86 (K): H 7.460 7.460 7.612 -0.152 RESID 87 (W): N 121.490 121.490 124.451 -2.961 RESID 87 (W): HA 5.307 5.307 5.366 -0.059 RESID 87 (W): C 175.839 175.839 175.292 0.547 RESID 87 (W): CA 55.834 55.834 56.030 -0.196 RESID 87 (W): CB 34.217 34.217 33.823 0.394 RESID 87 (W): H 8.903 8.903 9.243 -0.340 RESID 88 (S): N 118.488 118.488 115.409 3.079 RESID 88 (S): HA 5.236 5.236 5.716 -0.480 RESID 88 (S): CA 57.197 57.197 56.345 0.852 RESID 88 (S): CB 63.945 63.945 65.012 -1.067 RESID 88 (S): H 9.382 9.382 9.539 -0.157 RESID 89 (V): N 127.693 127.693 126.763 0.930 RESID 89 (V): HA 4.620 4.620 4.526 0.094 RESID 89 (V): CA 59.246 59.246 59.148 0.097 RESID 89 (V): CB 35.649 35.649 33.168 2.481 RESID 89 (V): H 9.360 9.360 8.689 0.671 RESID 90 (P): HA 4.077 4.077 4.424 -0.347 RESID 90 (P): C 174.726 174.726 175.057 -0.331 RESID 90 (P): CA 61.967 61.967 62.663 -0.696 RESID 90 (P): CB 31.095 31.095 31.855 -0.760 RESID 91 (L): N 126.522 126.522 126.781 -0.259 RESID 91 (L): HA 4.818 4.818 4.420 0.398 RESID 91 (L): C 173.906 173.906 176.201 -2.295 RESID 91 (L): CA 53.978 53.978 54.436 -0.458 RESID 91 (L): CB 46.386 46.386 43.092 3.294 RESID 91 (L): H 8.767 8.767 8.336 0.431 RESID 92 (T): HA 5.105 5.105 4.388 0.717 RESID 92 (T): H 9.034 9.034 8.319 0.715 RESID 93 (V): HA 4.532 4.532 4.738 -0.206 RESID 93 (V): CA 61.333 61.333 60.738 0.595 RESID 93 (V): CB 33.826 33.826 33.536 0.290 RESID 94 (R): N 126.565 126.565 128.552 -1.987 RESID 94 (R): HA 4.900 4.900 4.501 0.399 RESID 94 (R): CA 55.931 55.931 56.279 -0.347 RESID 94 (R): CB 31.104 31.104 29.785 1.319 RESID 94 (R): H 8.833 8.833 8.307 0.526 RESID 95 (G): N 112.938 112.938 110.123 2.815 RESID 95 (G): CA 44.454 44.454 44.665 -0.211 RESID 95 (G): H 8.562 8.562 7.892 0.670 RESID 96 (K): N 119.229 119.229 119.625 -0.396 RESID 96 (K): HA 4.243 4.243 4.405 -0.162 RESID 96 (K): CA 59.295 59.295 56.889 2.406 RESID 96 (K): CB 32.597 32.597 32.980 -0.383 RESID 96 (K): H 8.074 8.074 8.265 -0.191 RESID 97 (S): N 111.880 111.880 114.144 -2.264 RESID 97 (S): HA 4.625 4.625 4.457 0.169 RESID 97 (S): CA 58.593 58.593 57.654 0.939 RESID 97 (S): CB 64.106 64.106 63.486 0.621 RESID 97 (S): H 8.828 8.828 7.952 0.876 RESID 98 (A): N 122.995 122.995 123.423 -0.428 RESID 98 (A): HA 4.121 4.121 4.590 -0.469 RESID 98 (A): CA 51.218 51.218 51.595 -0.377 RESID 98 (A): CB 21.866 21.866 20.662 1.204 RESID 98 (A): H 7.341 7.341 7.405 -0.064 RESID 99 (D): N 115.649 115.649 120.461 -4.812 RESID 99 (D): HA 5.435 5.435 4.778 0.657 RESID 99 (D): CA 52.144 52.144 54.263 -2.119 RESID 99 (D): CB 43.392 43.392 43.738 -0.346 RESID 99 (D): H 8.206 8.206 8.384 -0.178 RESID 100 (I): N 120.032 120.032 117.462 2.570 RESID 100 (I): HA 4.177 4.177 4.646 -0.469 RESID 100 (I): CA 60.560 60.560 59.637 0.923 RESID 100 (I): CB 41.095 41.095 38.324 2.771 RESID 100 (I): H 9.039 9.039 8.328 0.711 RESID 104 (V): HA 4.779 4.779 4.904 -0.125 RESID 104 (V): CA 61.192 61.192 62.352 -1.160 RESID 104 (V): CB 31.896 31.896 33.063 -1.167 RESID 105 (S): N 124.376 124.376 122.979 1.397 RESID 105 (S): HA 5.393 5.393 5.286 0.107 RESID 105 (S): CA 56.419 56.419 57.692 -1.273 RESID 105 (S): CB 63.496 63.496 64.398 -0.902 RESID 105 (S): H 8.973 8.973 9.239 -0.266 RESID 106 (V): N 127.349 127.349 127.605 -0.256 RESID 106 (V): HA 4.090 4.090 4.471 -0.381 RESID 106 (V): CA 61.843 61.843 61.797 0.046 RESID 106 (V): CB 34.995 34.995 33.576 1.419 RESID 106 (V): H 9.254 9.254 9.281 -0.027 RESID 107 (D): N 126.522 126.522 128.286 -1.764 RESID 107 (D): HA 5.149 5.149 5.121 0.028 RESID 107 (D): CA 52.528 52.528 54.180 -1.652 RESID 107 (D): CB 41.694 41.694 42.155 -0.461 RESID 107 (D): H 8.877 8.877 8.867 0.010 RESID 108 (C): N 120.863 120.863 126.336 -5.473 RESID 108 (C): HA 4.828 4.828 4.375 0.453 RESID 108 (C): CA 57.070 57.070 61.127 -4.056 RESID 108 (C): CB 40.994 40.994 27.769 13.225 RESID 108 (C): H 8.989 8.989 9.351 -0.362 RESID 109 (K): N 118.800 118.800 120.031 -1.231 RESID 109 (K): HA 4.384 4.384 4.176 0.208 RESID 109 (K): CA 58.418 58.418 58.487 -0.069 RESID 109 (K): CB 32.625 32.625 31.781 0.844 RESID 109 (K): H 8.374 8.374 8.534 -0.160 RESID 110 (A): N 119.495 119.495 119.370 0.125 RESID 110 (A): HA 4.285 4.285 4.468 -0.183 RESID 110 (A): CA 52.221 52.221 52.010 0.211 RESID 110 (A): CB 19.837 19.837 19.540 0.297 RESID 110 (A): H 7.777 7.777 7.960 -0.183 RESID 111 (G): N 107.111 107.111 107.559 -0.448 RESID 111 (G): CA 47.745 47.745 45.103 2.642 RESID 111 (G): H 8.084 8.084 7.730 0.354 RESID 112 (M): N 118.682 118.682 117.992 0.690 RESID 112 (M): HA 5.426 5.426 4.743 0.683 RESID 112 (M): CA 53.755 53.755 54.173 -0.418 RESID 112 (M): CB 37.293 37.293 36.598 0.695 RESID 112 (M): H 7.731 7.731 7.847 -0.116 RESID 113 (A): N 123.295 123.295 122.911 0.384 RESID 113 (A): HA 5.297 5.297 5.535 -0.238 RESID 113 (A): CA 50.306 50.306 51.551 -1.245 RESID 113 (A): CB 23.342 23.342 21.441 1.901 RESID 113 (A): H 9.225 9.225 8.481 0.744 RESID 114 (E): N 120.553 120.553 125.769 -5.216 RESID 114 (E): HA 5.348 5.348 4.651 0.697 RESID 114 (E): CA 54.721 54.721 55.126 -0.405 RESID 114 (E): CB 32.530 32.530 30.900 1.630 RESID 114 (E): H 8.840 8.840 8.818 0.022 N HA C CA CB H RESID 24 (N): -3.520 ----- 1.396 -0.052 -0.921 0.112 RESID 25 (E): -4.353 0.061 1.257 0.590 0.465 -0.122 RESID 26 (T): -4.299 -0.228 0.849 -0.465 0.543 -0.235 RESID 27 (S): -4.713 0.418 -0.360 -0.569 0.528 -0.228 RESID 29 (S): ----- 0.904 0.680 -0.462 1.125 ----- RESID 30 (V): -6.417 0.699 1.015 -3.508 1.491 1.312 RESID 31 (T): -6.344 0.065 -0.374 1.223 -0.025 0.076 RESID 32 (F): 7.111 -0.825 -0.739 1.085 -0.383 0.222 RESID 33 (P): ----- -0.691 ----- 0.405 -0.881 ----- RESID 34 (K): -2.675 -0.178 ----- 0.513 -1.831 -0.761 RESID 35 (C): 0.124 0.121 ----- -2.595 12.776 -0.116 RESID 36 (E): -1.940 -0.158 ----- 0.782 0.088 0.232 RESID 37 (D): -3.394 -0.167 ----- 0.841 -1.284 0.678 RESID 38 (L): -2.255 0.271 ----- -0.737 0.554 -0.084 RESID 39 (D): -1.767 -0.104 ----- -1.937 -1.417 -0.494 RESID 40 (A): -1.173 0.043 ----- 0.623 -0.212 -0.112 RESID 41 (A): -2.775 -0.107 ----- 0.166 -0.356 -0.329 RESID 42 (G): 2.363 ----- ----- 0.429 ----- 0.609 RESID 43 (I): 3.245 0.245 ----- -1.963 -1.008 0.440 RESID 44 (A): 1.547 -0.135 ----- 0.231 0.817 0.350 RESID 45 (A): -2.144 0.057 ----- 0.106 0.162 -0.068 RESID 46 (S): 0.609 -0.167 ----- 0.882 -0.296 0.046 RESID 47 (V): 1.048 -0.198 ----- 2.898 0.465 0.235 RESID 48 (K): -1.892 -0.356 ----- 0.713 0.643 -0.369 RESID 49 (R): -2.929 -0.071 ----- 0.262 0.343 -0.142 RESID 50 (D): 0.323 -0.188 ----- 1.310 3.185 0.225 RESID 51 (Y): 2.005 ----- ----- 1.843 0.357 1.221 RESID 52 (Q): -2.659 0.130 0.701 0.753 ----- 0.050 RESID 53 (Q): -3.073 ----- 0.876 0.841 0.718 0.972 RESID 66 (V): ----- 0.255 ----- 0.523 0.168 ----- RESID 67 (G): 2.951 ----- ----- 1.419 ----- 0.512 RESID 71 (P): ----- -0.230 -0.148 -0.131 0.650 ----- RESID 72 (V): 0.282 -0.097 -1.476 1.650 0.101 0.153 RESID 73 (A): 0.011 0.214 -0.927 -0.799 1.305 -0.052 RESID 74 (W): 0.873 -0.181 0.946 1.207 0.960 0.318 RESID 75 (V): ----- -0.001 -0.457 0.449 1.142 ----- RESID 76 (S): -0.730 -0.357 ----- -1.355 -2.026 -0.751 RESID 77 (L): 1.010 -0.304 ----- -0.102 0.076 -0.798 RESID 78 (Q): -0.160 0.009 ----- -0.333 -0.145 -0.010 RESID 79 (D): 0.629 0.214 ----- -0.509 1.303 -0.238 RESID 80 (I): 0.645 0.392 ----- 2.050 2.671 -0.264 RESID 81 (Q): -1.752 0.188 ----- 0.392 0.676 0.044 RESID 82 (G): 3.680 ----- ----- 1.067 ----- 0.217 RESID 83 (K): -0.726 -0.420 ----- 1.698 -0.302 -0.398 RESID 84 (D): -0.413 -0.036 ----- -1.311 -1.288 0.111 RESID 85 (D): -3.789 -0.554 ----- 2.151 -2.187 -0.019 RESID 86 (K): -1.938 -0.040 ----- -0.129 -0.152 -0.152 RESID 87 (W): -2.961 -0.059 0.547 -0.196 0.394 -0.340 RESID 88 (S): 3.079 -0.480 ----- 0.852 -1.067 -0.157 RESID 89 (V): 0.930 0.094 ----- 0.097 2.481 0.671 RESID 90 (P): ----- -0.347 -0.331 -0.696 -0.760 ----- RESID 91 (L): -0.259 0.398 -2.295 -0.458 3.294 0.431 RESID 92 (T): ----- 0.717 ----- ----- ----- 0.715 RESID 93 (V): ----- -0.206 ----- 0.595 0.290 ----- RESID 94 (R): -1.987 0.399 ----- -0.347 1.319 0.526 RESID 95 (G): 2.815 ----- ----- -0.211 ----- 0.670 RESID 96 (K): -0.396 -0.162 ----- 2.406 -0.383 -0.191 RESID 97 (S): -2.264 0.169 ----- 0.939 0.621 0.876 RESID 98 (A): -0.428 -0.469 ----- -0.377 1.204 -0.064 RESID 99 (D): -4.812 0.657 ----- -2.119 -0.346 -0.178 RESID 100 (I): 2.570 -0.469 ----- 0.923 2.771 0.711 RESID 104 (V): ----- -0.125 ----- -1.160 -1.167 ----- RESID 105 (S): 1.397 0.107 ----- -1.273 -0.902 -0.266 RESID 106 (V): -0.256 -0.381 ----- 0.046 1.419 -0.027 RESID 107 (D): -1.764 0.028 ----- -1.652 -0.461 0.010 RESID 108 (C): -5.473 0.453 ----- -4.056 13.225 -0.362 RESID 109 (K): -1.231 0.208 ----- -0.069 0.844 -0.160 RESID 110 (A): 0.125 -0.183 ----- 0.211 0.297 -0.183 RESID 111 (G): -0.448 ----- ----- 2.642 ----- 0.354 RESID 112 (M): 0.690 0.683 ----- -0.418 0.695 -0.116 RESID 113 (A): 0.384 -0.238 ----- -1.245 1.901 0.744 RESID 114 (E): -5.216 0.697 ----- -0.405 1.630 0.022 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 63 Average Difference: 0.871 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 72 Average Difference: -0.028 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 18 Average Difference: -0.064 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 72 Average Difference: -0.092 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 2.560 ppm Count: 66 Average Difference: -0.708 +/- 2.479 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 64 Average Difference: -0.095 +/- 0.445 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 55.109 -1.533 RESID 23 (N): CB 38.913 38.913 38.546 0.367 RESID 24 (N): N 119.074 119.074 116.705 2.369 RESID 24 (N): C 175.201 175.201 175.230 -0.029 RESID 24 (N): CA 53.609 53.609 53.750 -0.141 RESID 24 (N): CB 38.885 38.885 38.691 0.193 RESID 24 (N): H 8.546 8.546 8.549 -0.003 RESID 25 (E): N 120.681 120.681 118.693 1.988 RESID 25 (E): HA 4.512 4.512 4.326 0.186 RESID 25 (E): C 176.957 176.957 178.005 -1.048 RESID 25 (E): CA 57.107 57.107 58.880 -1.773 RESID 25 (E): CB 30.502 30.502 28.826 1.676 RESID 25 (E): H 8.431 8.431 8.116 0.315 RESID 26 (T): N 113.493 113.493 115.878 -2.385 RESID 26 (T): HA 4.332 4.332 4.188 0.144 RESID 26 (T): C 174.268 174.268 174.966 -0.698 RESID 26 (T): CA 61.970 61.970 64.010 -2.039 RESID 26 (T): CB 70.089 70.089 68.569 1.520 RESID 26 (T): H 8.198 8.198 8.354 -0.156 RESID 27 (S): N 117.653 117.653 117.918 -0.265 RESID 27 (S): HA 5.077 5.077 4.552 0.525 RESID 27 (S): C 174.087 174.087 173.826 0.261 RESID 27 (S): CA 57.821 57.821 58.353 -0.533 RESID 27 (S): CB 64.827 64.827 63.186 1.641 RESID 27 (S): H 8.180 8.180 8.286 -0.106 RESID 29 (S): HA 5.455 5.455 4.550 0.905 RESID 29 (S): C 174.725 174.725 173.808 0.917 RESID 29 (S): CA 57.885 57.885 58.258 -0.373 RESID 29 (S): CB 63.990 63.990 63.121 0.869 RESID 30 (V): N 118.961 118.961 126.615 -7.654 RESID 30 (V): HA 5.002 5.002 4.393 0.609 RESID 30 (V): C 175.300 175.300 174.351 0.949 RESID 30 (V): CA 58.828 58.828 61.943 -3.115 RESID 30 (V): CB 36.058 36.058 34.447 1.611 RESID 30 (V): H 9.435 9.435 8.242 1.193 RESID 31 (T): N 116.623 116.623 120.871 -4.248 RESID 31 (T): HA 4.726 4.726 4.669 0.057 RESID 31 (T): C 173.102 173.102 173.381 -0.279 RESID 31 (T): CA 63.291 63.291 61.798 1.493 RESID 31 (T): CB 69.490 69.490 69.533 -0.043 RESID 31 (T): H 8.284 8.284 8.216 0.068 RESID 32 (F): N 129.214 129.214 123.511 5.703 RESID 32 (F): HA 4.167 4.167 5.032 -0.865 RESID 32 (F): C 172.082 172.082 173.008 -0.926 RESID 32 (F): CA 55.403 55.403 54.183 1.220 RESID 32 (F): CB 39.318 39.318 39.835 -0.517 RESID 32 (F): H 8.029 8.029 8.216 -0.187 RESID 33 (P): HA 4.130 4.130 4.833 -0.703 RESID 33 (P): CA 62.885 62.885 62.464 0.421 RESID 33 (P): CB 31.435 31.435 32.579 -1.144 RESID 34 (K): N 120.291 120.291 121.968 -1.677 RESID 34 (K): HA 4.172 4.172 4.423 -0.251 RESID 34 (K): CA 58.877 58.877 58.790 0.087 RESID 34 (K): CB 31.852 31.852 33.793 -1.941 RESID 34 (K): H 7.980 7.980 8.521 -0.541 RESID 35 (C): N 116.206 116.206 116.420 -0.214 RESID 35 (C): HA 5.081 5.081 4.941 0.140 RESID 35 (C): CA 54.045 54.045 56.677 -2.632 RESID 35 (C): CB 40.904 40.904 27.897 13.007 RESID 35 (C): H 8.056 8.056 8.166 -0.110 RESID 36 (E): N 122.110 122.110 122.201 -0.091 RESID 36 (E): HA 4.017 4.017 4.166 -0.149 RESID 36 (E): CA 59.377 59.377 58.646 0.731 RESID 36 (E): CB 29.852 29.852 29.855 -0.003 RESID 36 (E): H 8.949 8.949 8.752 0.197 RESID 37 (D): N 115.460 115.460 118.758 -3.298 RESID 37 (D): HA 4.586 4.586 4.684 -0.098 RESID 37 (D): CA 54.947 54.947 54.164 0.783 RESID 37 (D): CB 40.051 40.051 41.273 -1.222 RESID 37 (D): H 8.947 8.947 8.231 0.716 RESID 38 (L): N 119.514 119.514 121.710 -2.196 RESID 38 (L): HA 4.550 4.550 4.246 0.304 RESID 38 (L): CA 54.800 54.800 55.451 -0.651 RESID 38 (L): CB 43.291 43.291 42.720 0.571 RESID 38 (L): H 7.468 7.468 7.556 -0.088 RESID 39 (D): N 118.819 118.819 121.498 -2.679 RESID 39 (D): HA 4.831 4.831 4.832 -0.001 RESID 39 (D): CA 51.261 51.261 53.108 -1.847 RESID 39 (D): CB 41.863 41.863 43.734 -1.871 RESID 39 (D): H 7.645 7.645 8.082 -0.437 RESID 40 (A): N 120.945 120.945 122.101 -1.156 RESID 40 (A): HA 3.202 3.202 3.337 -0.135 RESID 40 (A): CA 55.690 55.690 55.085 0.605 RESID 40 (A): CB 18.317 18.317 18.654 -0.338 RESID 40 (A): H 8.457 8.457 8.601 -0.144 RESID 41 (A): N 117.582 117.582 120.297 -2.715 RESID 41 (A): HA 3.921 3.921 4.011 -0.090 RESID 41 (A): CA 55.042 55.042 54.880 0.162 RESID 41 (A): CB 17.773 17.773 18.125 -0.352 RESID 41 (A): H 7.944 7.944 8.296 -0.352 RESID 42 (G): N 109.614 109.614 107.191 2.423 RESID 42 (G): CA 47.069 47.069 46.567 0.502 RESID 42 (G): H 8.278 8.278 7.558 0.720 RESID 43 (I): N 126.734 126.734 123.598 3.136 RESID 43 (I): HA 3.731 3.731 3.493 0.238 RESID 43 (I): CA 61.614 61.614 63.473 -1.859 RESID 43 (I): CB 35.840 35.840 36.848 -1.008 RESID 43 (I): H 8.631 8.631 8.142 0.489 RESID 44 (A): N 123.871 123.871 121.520 2.351 RESID 44 (A): HA 3.676 3.676 3.862 -0.186 RESID 44 (A): CA 55.788 55.788 55.548 0.240 RESID 44 (A): CB 18.707 18.707 17.751 0.956 RESID 44 (A): H 8.347 8.347 8.043 0.304 RESID 45 (A): N 117.860 117.860 119.845 -1.985 RESID 45 (A): HA 4.047 4.047 3.933 0.114 RESID 45 (A): CA 55.068 55.068 54.926 0.142 RESID 45 (A): CB 18.177 18.177 17.895 0.282 RESID 45 (A): H 7.593 7.593 7.674 -0.081 RESID 46 (S): N 115.177 115.177 114.498 0.679 RESID 46 (S): HA 4.103 4.103 4.317 -0.214 RESID 46 (S): CA 62.044 62.044 61.371 0.673 RESID 46 (S): CB 63.061 63.061 63.350 -0.289 RESID 46 (S): H 8.086 8.086 7.926 0.160 RESID 47 (V): N 123.762 123.762 122.360 1.402 RESID 47 (V): HA 3.831 3.831 3.712 0.119 RESID 47 (V): CA 67.401 67.401 64.953 2.448 RESID 47 (V): CB 31.775 31.775 31.797 -0.022 RESID 47 (V): H 8.733 8.733 8.388 0.345 RESID 48 (K): N 118.412 118.412 120.234 -1.822 RESID 48 (K): HA 3.729 3.729 4.085 -0.356 RESID 48 (K): CA 61.242 61.242 60.537 0.705 RESID 48 (K): CB 32.696 32.696 32.095 0.601 RESID 48 (K): H 7.931 7.931 8.427 -0.496 RESID 49 (R): N 116.894 116.894 120.252 -3.358 RESID 49 (R): HA 4.123 4.123 4.205 -0.082 RESID 49 (R): CA 59.414 59.414 59.758 -0.344 RESID 49 (R): CB 30.338 30.338 30.156 0.182 RESID 49 (R): H 7.941 7.941 8.309 -0.368 RESID 50 (D): N 119.598 119.598 118.668 0.930 RESID 50 (D): HA 4.161 4.161 4.408 -0.247 RESID 50 (D): CA 58.581 58.581 57.958 0.623 RESID 50 (D): CB 43.769 43.769 40.654 3.115 RESID 50 (D): H 8.250 8.250 8.078 0.172 RESID 51 (Y): N 119.757 119.757 117.736 2.021 RESID 51 (Y): CA 62.615 62.615 61.229 1.386 RESID 51 (Y): CB 38.668 38.668 38.238 0.430 RESID 51 (Y): H 8.680 8.680 7.370 1.310 RESID 52 (Q): N 115.572 115.572 119.113 -3.541 RESID 52 (Q): HA 4.126 4.126 3.915 0.211 RESID 52 (Q): C 178.235 178.235 177.995 0.240 RESID 52 (Q): CA 59.256 59.256 59.223 0.033 RESID 52 (Q): H 8.287 8.287 8.760 -0.473 RESID 53 (Q): N 114.416 114.416 119.675 -5.259 RESID 53 (Q): C 177.224 177.224 177.556 -0.332 RESID 53 (Q): CA 57.673 57.673 58.159 -0.486 RESID 53 (Q): CB 29.425 29.425 28.332 1.093 RESID 53 (Q): H 8.848 8.848 8.195 0.653 RESID 66 (V): HA 4.239 4.239 4.193 0.046 RESID 66 (V): CA 63.712 63.712 63.280 0.432 RESID 66 (V): CB 32.252 32.252 32.678 -0.426 RESID 67 (G): N 108.542 108.542 106.827 1.715 RESID 67 (G): CA 45.910 45.910 45.544 0.366 RESID 67 (G): H 8.027 8.027 7.598 0.429 RESID 71 (P): HA 4.129 4.129 4.650 -0.521 RESID 71 (P): C 176.009 176.009 176.310 -0.301 RESID 71 (P): CA 62.889 62.889 61.536 1.353 RESID 71 (P): CB 32.769 32.769 33.886 -1.117 RESID 72 (V): N 123.129 123.129 121.500 1.629 RESID 72 (V): HA 4.166 4.166 4.184 -0.018 RESID 72 (V): C 174.364 174.364 175.610 -1.246 RESID 72 (V): CA 62.794 62.794 61.669 1.125 RESID 72 (V): CB 32.947 32.947 32.486 0.461 RESID 72 (V): H 8.537 8.537 7.904 0.633 RESID 73 (A): N 128.689 128.689 131.528 -2.839 RESID 73 (A): HA 5.437 5.437 5.150 0.287 RESID 73 (A): C 176.104 176.104 177.030 -0.926 RESID 73 (A): CA 50.307 50.307 51.294 -0.987 RESID 73 (A): CB 21.672 21.672 20.360 1.312 RESID 73 (A): H 8.272 8.272 8.447 -0.175 RESID 74 (W): N 122.550 122.550 122.241 0.309 RESID 74 (W): HA 4.890 4.890 4.977 -0.087 RESID 74 (W): C 174.515 174.515 173.487 1.028 RESID 74 (W): CA 56.883 56.883 55.547 1.336 RESID 74 (W): CB 32.120 32.120 31.151 0.969 RESID 74 (W): H 9.301 9.301 8.632 0.669 RESID 75 (V): HA 4.424 4.424 4.505 -0.081 RESID 75 (V): C 174.906 174.906 175.268 -0.362 RESID 75 (V): CA 60.326 60.326 59.795 0.531 RESID 75 (V): CB 34.985 34.985 34.607 0.378 RESID 76 (S): N 121.442 121.442 123.898 -2.456 RESID 76 (S): HA 4.427 4.427 4.735 -0.308 RESID 76 (S): CA 55.979 55.979 57.291 -1.312 RESID 76 (S): CB 62.223 62.223 63.764 -1.541 RESID 76 (S): H 7.855 7.855 8.577 -0.722 RESID 77 (L): N 129.932 129.932 129.508 0.424 RESID 77 (L): HA 3.829 3.829 4.056 -0.227 RESID 77 (L): CA 58.257 58.257 58.726 -0.469 RESID 77 (L): CB 41.844 41.844 41.398 0.446 RESID 77 (L): H 8.256 8.256 9.179 -0.923 RESID 78 (Q): N 115.179 115.179 114.897 0.282 RESID 78 (Q): HA 4.186 4.186 4.181 0.005 RESID 78 (Q): CA 57.730 57.730 57.981 -0.251 RESID 78 (Q): CB 28.156 28.156 27.949 0.207 RESID 78 (Q): H 8.614 8.614 8.536 0.078 RESID 79 (D): N 116.803 116.803 116.074 0.729 RESID 79 (D): HA 4.901 4.901 4.693 0.208 RESID 79 (D): CA 54.261 54.261 53.506 0.755 RESID 79 (D): CB 43.008 43.008 42.333 0.675 RESID 79 (D): H 7.486 7.486 7.769 -0.283 RESID 80 (I): N 121.887 121.887 121.647 0.240 RESID 80 (I): HA 4.344 4.344 3.897 0.447 RESID 80 (I): CA 63.397 63.397 61.804 1.593 RESID 80 (I): CB 38.796 38.796 36.148 2.648 RESID 80 (I): H 7.278 7.278 7.633 -0.355 RESID 81 (Q): N 126.140 126.140 127.268 -1.128 RESID 81 (Q): HA 4.983 4.983 4.786 0.197 RESID 81 (Q): CA 54.165 54.165 54.109 0.056 RESID 81 (Q): CB 32.639 32.639 32.566 0.073 RESID 81 (Q): H 8.318 8.318 8.350 -0.032 RESID 82 (G): N 111.215 111.215 108.168 3.047 RESID 82 (G): CA 45.844 45.844 44.692 1.152 RESID 82 (G): H 8.484 8.484 8.328 0.156 RESID 83 (K): N 119.467 119.467 120.622 -1.155 RESID 83 (K): HA 3.986 3.986 4.307 -0.321 RESID 83 (K): CA 56.248 56.248 54.684 1.564 RESID 83 (K): CB 34.501 34.501 35.075 -0.574 RESID 83 (K): H 7.669 7.669 7.973 -0.304 RESID 84 (D): N 124.240 124.240 122.094 2.146 RESID 84 (D): HA 4.181 4.181 4.229 -0.048 RESID 84 (D): CA 56.029 56.029 56.783 -0.754 RESID 84 (D): CB 39.258 39.258 40.309 -1.051 RESID 84 (D): H 9.052 9.052 8.893 0.159 RESID 85 (D): N 110.367 110.367 115.213 -4.846 RESID 85 (D): HA 4.240 4.240 4.671 -0.431 RESID 85 (D): CA 56.115 56.115 54.177 1.938 RESID 85 (D): CB 40.468 40.468 43.051 -2.583 RESID 85 (D): H 8.261 8.261 8.336 -0.075 RESID 86 (K): N 119.587 119.587 121.640 -2.053 RESID 86 (K): HA 5.352 5.352 5.609 -0.257 RESID 86 (K): CA 55.218 55.218 55.403 -0.185 RESID 86 (K): CB 34.418 34.418 34.827 -0.409 RESID 86 (K): H 7.460 7.460 7.723 -0.263 RESID 87 (W): N 121.490 121.490 124.323 -2.833 RESID 87 (W): HA 5.307 5.307 5.176 0.131 RESID 87 (W): C 175.839 175.839 175.728 0.111 RESID 87 (W): CA 55.834 55.834 56.001 -0.167 RESID 87 (W): CB 34.217 34.217 33.419 0.798 RESID 87 (W): H 8.903 8.903 9.178 -0.276 RESID 88 (S): N 118.488 118.488 115.759 2.729 RESID 88 (S): HA 5.236 5.236 5.678 -0.442 RESID 88 (S): CA 57.197 57.197 56.552 0.645 RESID 88 (S): CB 63.945 63.945 65.343 -1.398 RESID 88 (S): H 9.382 9.382 9.478 -0.096 RESID 89 (V): N 127.693 127.693 127.215 0.478 RESID 89 (V): HA 4.620 4.620 4.453 0.167 RESID 89 (V): CA 59.246 59.246 58.660 0.586 RESID 89 (V): CB 35.649 35.649 31.581 4.068 RESID 89 (V): H 9.360 9.360 8.103 1.257 RESID 90 (P): HA 4.077 4.077 4.417 -0.340 RESID 90 (P): C 174.726 174.726 176.316 -1.590 RESID 90 (P): CA 61.967 61.967 62.641 -0.673 RESID 90 (P): CB 31.095 31.095 31.374 -0.279 RESID 91 (L): N 126.522 126.522 122.574 3.948 RESID 91 (L): HA 4.818 4.818 4.430 0.388 RESID 91 (L): C 173.906 173.906 176.087 -2.181 RESID 91 (L): CA 53.978 53.978 54.768 -0.790 RESID 91 (L): CB 46.386 46.386 41.562 4.824 RESID 91 (L): H 8.767 8.767 8.178 0.589 RESID 92 (T): HA 5.105 5.105 4.340 0.765 RESID 92 (T): H 9.034 9.034 8.166 0.868 RESID 93 (V): HA 4.532 4.532 4.238 0.294 RESID 93 (V): CA 61.333 61.333 61.091 0.242 RESID 93 (V): CB 33.826 33.826 34.182 -0.356 RESID 94 (R): N 126.565 126.565 127.400 -0.835 RESID 94 (R): HA 4.900 4.900 4.487 0.413 RESID 94 (R): CA 55.931 55.931 54.622 1.309 RESID 94 (R): CB 31.104 31.104 29.508 1.596 RESID 94 (R): H 8.833 8.833 9.037 -0.204 RESID 95 (G): N 112.938 112.938 110.514 2.424 RESID 95 (G): CA 44.454 44.454 45.027 -0.573 RESID 95 (G): H 8.562 8.562 7.943 0.619 RESID 96 (K): N 119.229 119.229 119.637 -0.408 RESID 96 (K): HA 4.243 4.243 4.419 -0.176 RESID 96 (K): CA 59.295 59.295 57.332 1.963 RESID 96 (K): CB 32.597 32.597 32.471 0.126 RESID 96 (K): H 8.074 8.074 8.570 -0.496 RESID 97 (S): N 111.880 111.880 114.630 -2.750 RESID 97 (S): HA 4.625 4.625 4.475 0.150 RESID 97 (S): CA 58.593 58.593 58.156 0.437 RESID 97 (S): CB 64.106 64.106 63.379 0.727 RESID 97 (S): H 8.828 8.828 8.126 0.702 RESID 98 (A): N 122.995 122.995 124.251 -1.256 RESID 98 (A): HA 4.121 4.121 4.533 -0.412 RESID 98 (A): CA 51.218 51.218 51.766 -0.548 RESID 98 (A): CB 21.866 21.866 19.924 1.942 RESID 98 (A): H 7.341 7.341 7.600 -0.259 RESID 99 (D): N 115.649 115.649 122.155 -6.506 RESID 99 (D): HA 5.435 5.435 4.785 0.650 RESID 99 (D): CA 52.144 52.144 54.034 -1.890 RESID 99 (D): CB 43.392 43.392 44.060 -0.668 RESID 99 (D): H 8.206 8.206 8.409 -0.203 RESID 100 (I): N 120.032 120.032 120.253 -0.221 RESID 100 (I): HA 4.177 4.177 4.448 -0.271 RESID 100 (I): CA 60.560 60.560 60.488 0.072 RESID 100 (I): CB 41.095 41.095 38.202 2.893 RESID 100 (I): H 9.039 9.039 8.326 0.713 RESID 104 (V): HA 4.779 4.779 4.470 0.309 RESID 104 (V): CA 61.192 61.192 62.454 -1.262 RESID 104 (V): CB 31.896 31.896 32.538 -0.641 RESID 105 (S): N 124.376 124.376 124.686 -0.310 RESID 105 (S): HA 5.393 5.393 5.330 0.063 RESID 105 (S): CA 56.419 56.419 57.131 -0.712 RESID 105 (S): CB 63.496 63.496 63.657 -0.161 RESID 105 (S): H 8.973 8.973 8.679 0.294 RESID 106 (V): N 127.349 127.349 128.941 -1.592 RESID 106 (V): HA 4.090 4.090 4.403 -0.313 RESID 106 (V): CA 61.843 61.843 62.490 -0.647 RESID 106 (V): CB 34.995 34.995 32.851 2.144 RESID 106 (V): H 9.254 9.254 9.145 0.109 RESID 107 (D): N 126.522 126.522 128.685 -2.163 RESID 107 (D): HA 5.149 5.149 5.248 -0.099 RESID 107 (D): CA 52.528 52.528 53.969 -1.441 RESID 107 (D): CB 41.694 41.694 42.204 -0.510 RESID 107 (D): H 8.877 8.877 8.682 0.195 RESID 108 (C): N 120.863 120.863 126.126 -5.263 RESID 108 (C): HA 4.828 4.828 4.369 0.459 RESID 108 (C): CA 57.070 57.070 61.217 -4.147 RESID 108 (C): CB 40.994 40.994 27.700 13.294 RESID 108 (C): H 8.989 8.989 9.461 -0.472 RESID 109 (K): N 118.800 118.800 120.225 -1.425 RESID 109 (K): HA 4.384 4.384 4.171 0.213 RESID 109 (K): CA 58.418 58.418 58.471 -0.053 RESID 109 (K): CB 32.625 32.625 31.876 0.749 RESID 109 (K): H 8.374 8.374 8.308 0.066 RESID 110 (A): N 119.495 119.495 118.863 0.632 RESID 110 (A): HA 4.285 4.285 4.385 -0.100 RESID 110 (A): CA 52.221 52.221 51.830 0.391 RESID 110 (A): CB 19.837 19.837 20.096 -0.259 RESID 110 (A): H 7.777 7.777 7.873 -0.096 RESID 111 (G): N 107.111 107.111 106.441 0.670 RESID 111 (G): CA 47.745 47.745 45.221 2.523 RESID 111 (G): H 8.084 8.084 7.654 0.430 RESID 112 (M): N 118.682 118.682 117.926 0.756 RESID 112 (M): HA 5.426 5.426 4.679 0.747 RESID 112 (M): CA 53.755 53.755 54.115 -0.360 RESID 112 (M): CB 37.293 37.293 36.777 0.516 RESID 112 (M): H 7.731 7.731 7.896 -0.165 RESID 113 (A): N 123.295 123.295 122.167 1.128 RESID 113 (A): HA 5.297 5.297 5.407 -0.110 RESID 113 (A): CA 50.306 50.306 51.465 -1.159 RESID 113 (A): CB 23.342 23.342 21.503 1.839 RESID 113 (A): H 9.225 9.225 8.468 0.757 RESID 114 (E): N 120.553 120.553 126.774 -6.221 RESID 114 (E): HA 5.348 5.348 4.747 0.601 RESID 114 (E): CA 54.721 54.721 55.175 -0.453 RESID 114 (E): CB 32.530 32.530 31.205 1.325 RESID 114 (E): H 8.840 8.840 9.083 -0.243 N HA C CA CB H RESID 24 (N): 2.369 ----- -0.029 -0.141 0.193 -0.003 RESID 25 (E): 1.988 0.186 -1.048 -1.773 1.676 0.315 RESID 26 (T): -2.385 0.144 -0.698 -2.039 1.520 -0.156 RESID 27 (S): -0.265 0.525 0.261 -0.533 1.641 -0.106 RESID 29 (S): ----- 0.905 0.917 -0.373 0.869 ----- RESID 30 (V): -7.654 0.609 0.949 -3.115 1.611 1.193 RESID 31 (T): -4.248 0.057 -0.279 1.493 -0.043 0.068 RESID 32 (F): 5.703 -0.865 -0.926 1.220 -0.517 -0.187 RESID 33 (P): ----- -0.703 ----- 0.421 -1.144 ----- RESID 34 (K): -1.677 -0.251 ----- 0.087 -1.941 -0.541 RESID 35 (C): -0.214 0.140 ----- -2.632 13.007 -0.110 RESID 36 (E): -0.091 -0.149 ----- 0.731 -0.003 0.197 RESID 37 (D): -3.298 -0.098 ----- 0.783 -1.222 0.716 RESID 38 (L): -2.196 0.304 ----- -0.651 0.571 -0.088 RESID 39 (D): -2.679 -0.001 ----- -1.847 -1.871 -0.437 RESID 40 (A): -1.156 -0.135 ----- 0.605 -0.338 -0.144 RESID 41 (A): -2.715 -0.090 ----- 0.162 -0.352 -0.352 RESID 42 (G): 2.423 ----- ----- 0.502 ----- 0.720 RESID 43 (I): 3.136 0.238 ----- -1.859 -1.008 0.489 RESID 44 (A): 2.351 -0.186 ----- 0.240 0.956 0.304 RESID 45 (A): -1.985 0.114 ----- 0.142 0.282 -0.081 RESID 46 (S): 0.679 -0.214 ----- 0.673 -0.289 0.160 RESID 47 (V): 1.402 0.119 ----- 2.448 -0.022 0.345 RESID 48 (K): -1.822 -0.356 ----- 0.705 0.601 -0.496 RESID 49 (R): -3.358 -0.082 ----- -0.344 0.182 -0.368 RESID 50 (D): 0.930 -0.247 ----- 0.623 3.115 0.172 RESID 51 (Y): 2.021 ----- ----- 1.386 0.430 1.310 RESID 52 (Q): -3.541 0.211 0.240 0.033 ----- -0.473 RESID 53 (Q): -5.259 ----- -0.332 -0.486 1.093 0.653 RESID 66 (V): ----- 0.046 ----- 0.432 -0.426 ----- RESID 67 (G): 1.715 ----- ----- 0.366 ----- 0.429 RESID 71 (P): ----- -0.521 -0.301 1.353 -1.117 ----- RESID 72 (V): 1.629 -0.018 -1.246 1.125 0.461 0.633 RESID 73 (A): -2.839 0.287 -0.926 -0.987 1.312 -0.175 RESID 74 (W): 0.309 -0.087 1.028 1.336 0.969 0.669 RESID 75 (V): ----- -0.081 -0.362 0.531 0.378 ----- RESID 76 (S): -2.456 -0.308 ----- -1.312 -1.541 -0.722 RESID 77 (L): 0.424 -0.227 ----- -0.469 0.446 -0.923 RESID 78 (Q): 0.282 0.005 ----- -0.251 0.207 0.078 RESID 79 (D): 0.729 0.208 ----- 0.755 0.675 -0.283 RESID 80 (I): 0.240 0.447 ----- 1.593 2.648 -0.355 RESID 81 (Q): -1.128 0.197 ----- 0.056 0.073 -0.032 RESID 82 (G): 3.047 ----- ----- 1.152 ----- 0.156 RESID 83 (K): -1.155 -0.321 ----- 1.564 -0.574 -0.304 RESID 84 (D): 2.146 -0.048 ----- -0.754 -1.051 0.159 RESID 85 (D): -4.846 -0.431 ----- 1.938 -2.583 -0.075 RESID 86 (K): -2.053 -0.257 ----- -0.185 -0.409 -0.263 RESID 87 (W): -2.833 0.131 0.111 -0.167 0.798 -0.276 RESID 88 (S): 2.729 -0.442 ----- 0.645 -1.398 -0.096 RESID 89 (V): 0.478 0.167 ----- 0.586 4.068 1.257 RESID 90 (P): ----- -0.340 -1.590 -0.673 -0.279 ----- RESID 91 (L): 3.948 0.388 -2.181 -0.790 4.824 0.589 RESID 92 (T): ----- 0.765 ----- ----- ----- 0.868 RESID 93 (V): ----- 0.294 ----- 0.242 -0.356 ----- RESID 94 (R): -0.835 0.413 ----- 1.309 1.596 -0.204 RESID 95 (G): 2.424 ----- ----- -0.573 ----- 0.619 RESID 96 (K): -0.408 -0.176 ----- 1.963 0.126 -0.496 RESID 97 (S): -2.750 0.150 ----- 0.437 0.727 0.702 RESID 98 (A): -1.256 -0.412 ----- -0.548 1.942 -0.259 RESID 99 (D): -6.506 0.650 ----- -1.890 -0.668 -0.203 RESID 100 (I): -0.221 -0.271 ----- 0.072 2.893 0.713 RESID 104 (V): ----- 0.309 ----- -1.262 -0.641 ----- RESID 105 (S): -0.310 0.063 ----- -0.712 -0.161 0.294 RESID 106 (V): -1.592 -0.313 ----- -0.647 2.144 0.109 RESID 107 (D): -2.163 -0.099 ----- -1.441 -0.510 0.195 RESID 108 (C): -5.263 0.459 ----- -4.147 13.294 -0.472 RESID 109 (K): -1.425 0.213 ----- -0.053 0.749 0.066 RESID 110 (A): 0.632 -0.100 ----- 0.391 -0.259 -0.096 RESID 111 (G): 0.670 ----- ----- 2.523 ----- 0.430 RESID 112 (M): 0.756 0.747 ----- -0.360 0.516 -0.165 RESID 113 (A): 1.128 -0.110 ----- -1.159 1.839 0.757 RESID 114 (E): -6.221 0.601 ----- -0.453 1.325 -0.243 DATA CS_STAT_INFO N RMS: 2.758 ppm Count: 63 Average Difference: 0.707 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 72 Average Difference: -0.060 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 18 Average Difference: 0.356 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 72 Average Difference: 0.049 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 2.680 ppm Count: 66 Average Difference: -0.779 +/- 2.584 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 64 Average Difference: -0.097 +/- 0.482 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 23 (N): CA 53.576 53.576 52.678 0.898 RESID 23 (N): CB 38.913 38.913 40.002 -1.089 RESID 24 (N): N 119.074 119.074 121.506 -2.432 RESID 24 (N): C 175.201 175.201 174.647 0.554 RESID 24 (N): CA 53.609 53.609 53.286 0.323 RESID 24 (N): CB 38.885 38.885 38.955 -0.070 RESID 24 (N): H 8.546 8.546 8.619 -0.073 RESID 25 (E): N 120.681 120.681 124.732 -4.051 RESID 25 (E): HA 4.512 4.512 4.548 -0.036 RESID 25 (E): C 176.957 176.957 175.489 1.468 RESID 25 (E): CA 57.107 57.107 56.081 1.026 RESID 25 (E): CB 30.502 30.502 29.772 0.730 RESID 25 (E): H 8.431 8.431 8.393 0.038 RESID 26 (T): N 113.493 113.493 118.686 -5.193 RESID 26 (T): HA 4.332 4.332 4.471 -0.139 RESID 26 (T): C 174.268 174.268 173.293 0.975 RESID 26 (T): CA 61.970 61.970 61.609 0.361 RESID 26 (T): CB 70.089 70.089 69.928 0.161 RESID 26 (T): H 8.198 8.198 8.236 -0.038 RESID 27 (S): N 117.653 117.653 119.526 -1.873 RESID 27 (S): HA 5.077 5.077 4.664 0.413 RESID 27 (S): C 174.087 174.087 175.378 -1.291 RESID 27 (S): CA 57.821 57.821 57.824 -0.003 RESID 27 (S): CB 64.827 64.827 63.456 1.371 RESID 27 (S): H 8.180 8.180 8.595 -0.415 RESID 29 (S): HA 5.455 5.455 4.645 0.810 RESID 29 (S): C 174.725 174.725 173.684 1.041 RESID 29 (S): CA 57.885 57.885 58.151 -0.266 RESID 29 (S): CB 63.990 63.990 63.237 0.753 RESID 30 (V): N 118.961 118.961 122.429 -3.468 RESID 30 (V): HA 5.002 5.002 4.508 0.494 RESID 30 (V): C 175.300 175.300 175.227 0.073 RESID 30 (V): CA 58.828 58.828 60.774 -1.946 RESID 30 (V): CB 36.058 36.058 33.975 2.083 RESID 30 (V): H 9.435 9.435 7.978 1.457 RESID 31 (T): N 116.623 116.623 119.377 -2.754 RESID 31 (T): HA 4.726 4.726 4.601 0.125 RESID 31 (T): C 173.102 173.102 173.628 -0.526 RESID 31 (T): CA 63.291 63.291 61.993 1.298 RESID 31 (T): CB 69.490 69.490 69.141 0.349 RESID 31 (T): H 8.284 8.284 8.373 -0.089 RESID 32 (F): N 129.214 129.214 125.373 3.841 RESID 32 (F): HA 4.167 4.167 4.944 -0.777 RESID 32 (F): C 172.082 172.082 172.935 -0.853 RESID 32 (F): CA 55.403 55.403 54.537 0.866 RESID 32 (F): CB 39.318 39.318 39.339 -0.021 RESID 32 (F): H 8.029 8.029 7.849 0.180 RESID 33 (P): HA 4.130 4.130 4.591 -0.461 RESID 33 (P): CA 62.885 62.885 62.861 0.024 RESID 33 (P): CB 31.435 31.435 32.020 -0.586 RESID 34 (K): N 120.291 120.291 121.646 -1.355 RESID 34 (K): HA 4.172 4.172 4.329 -0.157 RESID 34 (K): CA 58.877 58.877 57.564 1.313 RESID 34 (K): CB 31.852 31.852 33.826 -1.974 RESID 34 (K): H 7.980 7.980 8.576 -0.596 RESID 35 (C): N 116.206 116.206 116.891 -0.685 RESID 35 (C): HA 5.081 5.081 4.928 0.153 RESID 35 (C): CA 54.045 54.045 56.722 -2.677 RESID 35 (C): CB 40.904 40.904 28.013 12.891 RESID 35 (C): H 8.056 8.056 7.504 0.552 RESID 36 (E): N 122.110 122.110 121.753 0.357 RESID 36 (E): HA 4.017 4.017 4.179 -0.162 RESID 36 (E): CA 59.377 59.377 58.641 0.736 RESID 36 (E): CB 29.852 29.852 29.762 0.090 RESID 36 (E): H 8.949 8.949 8.761 0.188 RESID 37 (D): N 115.460 115.460 118.801 -3.341 RESID 37 (D): HA 4.586 4.586 4.670 -0.084 RESID 37 (D): CA 54.947 54.947 54.275 0.672 RESID 37 (D): CB 40.051 40.051 41.448 -1.397 RESID 37 (D): H 8.947 8.947 8.270 0.677 RESID 38 (L): N 119.514 119.514 122.151 -2.637 RESID 38 (L): HA 4.550 4.550 4.313 0.237 RESID 38 (L): CA 54.800 54.800 55.429 -0.629 RESID 38 (L): CB 43.291 43.291 42.636 0.655 RESID 38 (L): H 7.468 7.468 7.562 -0.094 RESID 39 (D): N 118.819 118.819 121.050 -2.231 RESID 39 (D): HA 4.831 4.831 4.802 0.029 RESID 39 (D): CA 51.261 51.261 53.092 -1.831 RESID 39 (D): CB 41.863 41.863 43.639 -1.776 RESID 39 (D): H 7.645 7.645 8.171 -0.526 RESID 40 (A): N 120.945 120.945 122.101 -1.156 RESID 40 (A): HA 3.202 3.202 3.237 -0.035 RESID 40 (A): CA 55.690 55.690 55.061 0.629 RESID 40 (A): CB 18.317 18.317 18.582 -0.265 RESID 40 (A): H 8.457 8.457 8.553 -0.096 RESID 41 (A): N 117.582 117.582 120.402 -2.820 RESID 41 (A): HA 3.921 3.921 4.041 -0.120 RESID 41 (A): CA 55.042 55.042 54.762 0.280 RESID 41 (A): CB 17.773 17.773 18.164 -0.391 RESID 41 (A): H 7.944 7.944 8.217 -0.273 RESID 42 (G): N 109.614 109.614 107.292 2.322 RESID 42 (G): CA 47.069 47.069 46.563 0.506 RESID 42 (G): H 8.278 8.278 7.585 0.693 RESID 43 (I): N 126.734 126.734 123.699 3.035 RESID 43 (I): HA 3.731 3.731 3.482 0.249 RESID 43 (I): CA 61.614 61.614 63.446 -1.831 RESID 43 (I): CB 35.840 35.840 36.897 -1.056 RESID 43 (I): H 8.631 8.631 8.223 0.408 RESID 44 (A): N 123.871 123.871 121.228 2.643 RESID 44 (A): HA 3.676 3.676 3.888 -0.212 RESID 44 (A): CA 55.788 55.788 55.491 0.297 RESID 44 (A): CB 18.707 18.707 17.745 0.962 RESID 44 (A): H 8.347 8.347 8.030 0.317 RESID 45 (A): N 117.860 117.860 120.378 -2.518 RESID 45 (A): HA 4.047 4.047 3.956 0.091 RESID 45 (A): CA 55.068 55.068 54.882 0.186 RESID 45 (A): CB 18.177 18.177 18.186 -0.010 RESID 45 (A): H 7.593 7.593 7.746 -0.153 RESID 46 (S): N 115.177 115.177 114.526 0.651 RESID 46 (S): HA 4.103 4.103 4.235 -0.132 RESID 46 (S): CA 62.044 62.044 61.486 0.558 RESID 46 (S): CB 63.061 63.061 63.189 -0.128 RESID 46 (S): H 8.086 8.086 7.873 0.213 RESID 47 (V): N 123.762 123.762 122.261 1.501 RESID 47 (V): HA 3.831 3.831 3.575 0.256 RESID 47 (V): CA 67.401 67.401 66.909 0.492 RESID 47 (V): CB 31.775 31.775 31.623 0.152 RESID 47 (V): H 8.733 8.733 8.406 0.327 RESID 48 (K): N 118.412 118.412 119.742 -1.330 RESID 48 (K): HA 3.729 3.729 4.059 -0.330 RESID 48 (K): CA 61.242 61.242 60.330 0.912 RESID 48 (K): CB 32.696 32.696 32.074 0.622 RESID 48 (K): H 7.931 7.931 8.477 -0.546 RESID 49 (R): N 116.894 116.894 119.856 -2.962 RESID 49 (R): HA 4.123 4.123 4.063 0.060 RESID 49 (R): CA 59.414 59.414 59.324 0.090 RESID 49 (R): CB 30.338 30.338 30.076 0.262 RESID 49 (R): H 7.941 7.941 8.186 -0.245 RESID 50 (D): N 119.598 119.598 119.349 0.249 RESID 50 (D): HA 4.161 4.161 4.364 -0.203 RESID 50 (D): CA 58.581 58.581 57.546 1.035 RESID 50 (D): CB 43.769 43.769 40.516 3.253 RESID 50 (D): H 8.250 8.250 8.126 0.124 RESID 51 (Y): N 119.757 119.757 118.175 1.582 RESID 51 (Y): CA 62.615 62.615 60.928 1.687 RESID 51 (Y): CB 38.668 38.668 38.220 0.448 RESID 51 (Y): H 8.680 8.680 7.453 1.227 RESID 52 (Q): N 115.572 115.572 119.195 -3.623 RESID 52 (Q): HA 4.126 4.126 3.872 0.254 RESID 52 (Q): C 178.235 178.235 177.872 0.363 RESID 52 (Q): CA 59.256 59.256 59.273 -0.017 RESID 52 (Q): H 8.287 8.287 8.391 -0.104 RESID 53 (Q): N 114.416 114.416 117.240 -2.824 RESID 53 (Q): C 177.224 177.224 177.452 -0.228 RESID 53 (Q): CA 57.673 57.673 57.886 -0.213 RESID 53 (Q): CB 29.425 29.425 28.443 0.982 RESID 53 (Q): H 8.848 8.848 8.353 0.495 RESID 66 (V): HA 4.239 4.239 3.991 0.248 RESID 66 (V): CA 63.712 63.712 63.208 0.504 RESID 66 (V): CB 32.252 32.252 32.235 0.017 RESID 67 (G): N 108.542 108.542 107.057 1.485 RESID 67 (G): CA 45.910 45.910 44.867 1.043 RESID 67 (G): H 8.027 8.027 7.888 0.139 RESID 71 (P): HA 4.129 4.129 5.028 -0.899 RESID 71 (P): C 176.009 176.009 176.185 -0.176 RESID 71 (P): CA 62.889 62.889 62.532 0.357 RESID 71 (P): CB 32.769 32.769 32.617 0.152 RESID 72 (V): N 123.129 123.129 124.651 -1.522 RESID 72 (V): HA 4.166 4.166 4.305 -0.139 RESID 72 (V): C 174.364 174.364 175.054 -0.690 RESID 72 (V): CA 62.794 62.794 61.382 1.412 RESID 72 (V): CB 32.947 32.947 34.113 -1.166 RESID 72 (V): H 8.537 8.537 8.088 0.449 RESID 73 (A): N 128.689 128.689 132.043 -3.354 RESID 73 (A): HA 5.437 5.437 5.223 0.214 RESID 73 (A): C 176.104 176.104 176.885 -0.781 RESID 73 (A): CA 50.307 50.307 51.328 -1.021 RESID 73 (A): CB 21.672 21.672 19.610 2.062 RESID 73 (A): H 8.272 8.272 8.644 -0.372 RESID 74 (W): N 122.550 122.550 123.962 -1.412 RESID 74 (W): HA 4.890 4.890 5.060 -0.170 RESID 74 (W): C 174.515 174.515 173.447 1.068 RESID 74 (W): CA 56.883 56.883 54.701 2.182 RESID 74 (W): CB 32.120 32.120 31.622 0.497 RESID 74 (W): H 9.301 9.301 9.021 0.280 RESID 75 (V): HA 4.424 4.424 4.308 0.116 RESID 75 (V): C 174.906 174.906 175.029 -0.123 RESID 75 (V): CA 60.326 60.326 59.901 0.425 RESID 75 (V): CB 34.985 34.985 33.852 1.133 RESID 76 (S): N 121.442 121.442 123.763 -2.321 RESID 76 (S): HA 4.427 4.427 4.367 0.060 RESID 76 (S): CA 55.979 55.979 57.411 -1.432 RESID 76 (S): CB 62.223 62.223 63.495 -1.272 RESID 76 (S): H 7.855 7.855 8.317 -0.462 RESID 77 (L): N 129.932 129.932 129.498 0.434 RESID 77 (L): HA 3.829 3.829 4.013 -0.184 RESID 77 (L): CA 58.257 58.257 58.577 -0.320 RESID 77 (L): CB 41.844 41.844 41.522 0.322 RESID 77 (L): H 8.256 8.256 9.105 -0.849 RESID 78 (Q): N 115.179 115.179 117.386 -2.207 RESID 78 (Q): HA 4.186 4.186 4.181 0.005 RESID 78 (Q): CA 57.730 57.730 58.001 -0.271 RESID 78 (Q): CB 28.156 28.156 28.080 0.076 RESID 78 (Q): H 8.614 8.614 8.681 -0.067 RESID 79 (D): N 116.803 116.803 116.972 -0.169 RESID 79 (D): HA 4.901 4.901 4.681 0.220 RESID 79 (D): CA 54.261 54.261 53.871 0.390 RESID 79 (D): CB 43.008 43.008 41.979 1.029 RESID 79 (D): H 7.486 7.486 7.662 -0.176 RESID 80 (I): N 121.887 121.887 121.509 0.378 RESID 80 (I): HA 4.344 4.344 3.882 0.462 RESID 80 (I): CA 63.397 63.397 62.084 1.313 RESID 80 (I): CB 38.796 38.796 36.127 2.669 RESID 80 (I): H 7.278 7.278 7.534 -0.256 RESID 81 (Q): N 126.140 126.140 127.395 -1.255 RESID 81 (Q): HA 4.983 4.983 4.857 0.126 RESID 81 (Q): CA 54.165 54.165 54.066 0.099 RESID 81 (Q): CB 32.639 32.639 32.970 -0.331 RESID 81 (Q): H 8.318 8.318 8.125 0.193 RESID 82 (G): N 111.215 111.215 107.363 3.852 RESID 82 (G): CA 45.844 45.844 44.818 1.026 RESID 82 (G): H 8.484 8.484 8.237 0.247 RESID 83 (K): N 119.467 119.467 120.067 -0.600 RESID 83 (K): HA 3.986 3.986 4.360 -0.374 RESID 83 (K): CA 56.248 56.248 54.733 1.515 RESID 83 (K): CB 34.501 34.501 35.108 -0.607 RESID 83 (K): H 7.669 7.669 7.923 -0.254 RESID 84 (D): N 124.240 124.240 122.793 1.447 RESID 84 (D): HA 4.181 4.181 4.194 -0.013 RESID 84 (D): CA 56.029 56.029 56.856 -0.827 RESID 84 (D): CB 39.258 39.258 40.332 -1.074 RESID 84 (D): H 9.052 9.052 8.911 0.141 RESID 85 (D): N 110.367 110.367 115.365 -4.998 RESID 85 (D): HA 4.240 4.240 4.710 -0.470 RESID 85 (D): CA 56.115 56.115 54.098 2.017 RESID 85 (D): CB 40.468 40.468 42.800 -2.332 RESID 85 (D): H 8.261 8.261 8.184 0.077 RESID 86 (K): N 119.587 119.587 121.756 -2.169 RESID 86 (K): HA 5.352 5.352 5.516 -0.164 RESID 86 (K): CA 55.218 55.218 55.409 -0.191 RESID 86 (K): CB 34.418 34.418 34.340 0.078 RESID 86 (K): H 7.460 7.460 7.696 -0.236 RESID 87 (W): N 121.490 121.490 124.463 -2.973 RESID 87 (W): HA 5.307 5.307 5.245 0.062 RESID 87 (W): C 175.839 175.839 175.455 0.384 RESID 87 (W): CA 55.834 55.834 55.942 -0.108 RESID 87 (W): CB 34.217 34.217 33.615 0.602 RESID 87 (W): H 8.903 8.903 9.084 -0.181 RESID 88 (S): N 118.488 118.488 115.766 2.722 RESID 88 (S): HA 5.236 5.236 5.585 -0.349 RESID 88 (S): CA 57.197 57.197 56.740 0.457 RESID 88 (S): CB 63.945 63.945 65.393 -1.448 RESID 88 (S): H 9.382 9.382 9.377 0.005 RESID 89 (V): N 127.693 127.693 126.919 0.774 RESID 89 (V): HA 4.620 4.620 4.333 0.287 RESID 89 (V): CA 59.246 59.246 59.772 -0.526 RESID 89 (V): CB 35.649 35.649 31.903 3.746 RESID 89 (V): H 9.360 9.360 8.603 0.757 RESID 90 (P): HA 4.077 4.077 4.407 -0.330 RESID 90 (P): C 174.726 174.726 176.184 -1.458 RESID 90 (P): CA 61.967 61.967 62.513 -0.546 RESID 90 (P): CB 31.095 31.095 31.817 -0.722 RESID 91 (L): N 126.522 126.522 120.898 5.624 RESID 91 (L): HA 4.818 4.818 4.318 0.500 RESID 91 (L): C 173.906 173.906 175.861 -1.955 RESID 91 (L): CA 53.978 53.978 54.801 -0.823 RESID 91 (L): CB 46.386 46.386 41.220 5.166 RESID 91 (L): H 8.767 8.767 8.041 0.726 RESID 92 (T): HA 5.105 5.105 4.412 0.693 RESID 92 (T): H 9.034 9.034 7.923 1.111 RESID 93 (V): HA 4.532 4.532 5.303 -0.771 RESID 93 (V): CA 61.333 61.333 59.429 1.904 RESID 93 (V): CB 33.826 33.826 35.422 -1.596 RESID 94 (R): N 126.565 126.565 127.501 -0.936 RESID 94 (R): HA 4.900 4.900 4.772 0.128 RESID 94 (R): CA 55.931 55.931 53.896 2.035 RESID 94 (R): CB 31.104 31.104 29.957 1.147 RESID 94 (R): H 8.833 8.833 8.387 0.446 RESID 95 (G): N 112.938 112.938 111.666 1.272 RESID 95 (G): CA 44.454 44.454 45.346 -0.892 RESID 95 (G): H 8.562 8.562 8.338 0.224 RESID 96 (K): N 119.229 119.229 121.496 -2.267 RESID 96 (K): HA 4.243 4.243 4.449 -0.206 RESID 96 (K): CA 59.295 59.295 57.434 1.861 RESID 96 (K): CB 32.597 32.597 32.802 -0.205 RESID 96 (K): H 8.074 8.074 8.534 -0.460 RESID 97 (S): N 111.880 111.880 114.705 -2.825 RESID 97 (S): HA 4.625 4.625 4.453 0.172 RESID 97 (S): CA 58.593 58.593 57.888 0.705 RESID 97 (S): CB 64.106 64.106 63.351 0.755 RESID 97 (S): H 8.828 8.828 8.114 0.714 RESID 98 (A): N 122.995 122.995 123.777 -0.782 RESID 98 (A): HA 4.121 4.121 4.596 -0.475 RESID 98 (A): CA 51.218 51.218 51.432 -0.214 RESID 98 (A): CB 21.866 21.866 20.992 0.874 RESID 98 (A): H 7.341 7.341 7.299 0.042 RESID 99 (D): N 115.649 115.649 120.358 -4.709 RESID 99 (D): HA 5.435 5.435 4.815 0.620 RESID 99 (D): CA 52.144 52.144 53.287 -1.143 RESID 99 (D): CB 43.392 43.392 43.505 -0.113 RESID 99 (D): H 8.206 8.206 8.294 -0.088 RESID 100 (I): N 120.032 120.032 118.078 1.954 RESID 100 (I): HA 4.177 4.177 4.522 -0.345 RESID 100 (I): CA 60.560 60.560 60.914 -0.354 RESID 100 (I): CB 41.095 41.095 39.195 1.900 RESID 100 (I): H 9.039 9.039 8.403 0.636 RESID 104 (V): HA 4.779 4.779 5.154 -0.375 RESID 104 (V): CA 61.192 61.192 60.779 0.413 RESID 104 (V): CB 31.896 31.896 34.826 -2.930 RESID 105 (S): N 124.376 124.376 123.437 0.939 RESID 105 (S): HA 5.393 5.393 5.223 0.170 RESID 105 (S): CA 56.419 56.419 57.737 -1.319 RESID 105 (S): CB 63.496 63.496 63.817 -0.321 RESID 105 (S): H 8.973 8.973 8.740 0.233 RESID 106 (V): N 127.349 127.349 127.929 -0.580 RESID 106 (V): HA 4.090 4.090 4.427 -0.337 RESID 106 (V): CA 61.843 61.843 61.284 0.559 RESID 106 (V): CB 34.995 34.995 32.493 2.502 RESID 106 (V): H 9.254 9.254 9.218 0.036 RESID 107 (D): N 126.522 126.522 128.600 -2.078 RESID 107 (D): HA 5.149 5.149 5.179 -0.030 RESID 107 (D): CA 52.528 52.528 54.206 -1.678 RESID 107 (D): CB 41.694 41.694 42.205 -0.511 RESID 107 (D): H 8.877 8.877 8.749 0.128 RESID 108 (C): N 120.863 120.863 126.106 -5.243 RESID 108 (C): HA 4.828 4.828 4.345 0.483 RESID 108 (C): CA 57.070 57.070 61.089 -4.019 RESID 108 (C): CB 40.994 40.994 27.763 13.231 RESID 108 (C): H 8.989 8.989 9.382 -0.393 RESID 109 (K): N 118.800 118.800 120.146 -1.346 RESID 109 (K): HA 4.384 4.384 4.192 0.192 RESID 109 (K): CA 58.418 58.418 58.341 0.077 RESID 109 (K): CB 32.625 32.625 31.870 0.755 RESID 109 (K): H 8.374 8.374 8.931 -0.557 RESID 110 (A): N 119.495 119.495 119.484 0.011 RESID 110 (A): HA 4.285 4.285 4.399 -0.114 RESID 110 (A): CA 52.221 52.221 51.990 0.231 RESID 110 (A): CB 19.837 19.837 20.202 -0.365 RESID 110 (A): H 7.777 7.777 7.696 0.081 RESID 111 (G): N 107.111 107.111 106.108 1.003 RESID 111 (G): CA 47.745 47.745 45.097 2.648 RESID 111 (G): H 8.084 8.084 7.670 0.414 RESID 112 (M): N 118.682 118.682 118.548 0.134 RESID 112 (M): HA 5.426 5.426 4.857 0.569 RESID 112 (M): CA 53.755 53.755 54.351 -0.596 RESID 112 (M): CB 37.293 37.293 36.626 0.667 RESID 112 (M): H 7.731 7.731 7.783 -0.052 RESID 113 (A): N 123.295 123.295 122.553 0.742 RESID 113 (A): HA 5.297 5.297 5.290 0.007 RESID 113 (A): CA 50.306 50.306 51.244 -0.938 RESID 113 (A): CB 23.342 23.342 21.673 1.669 RESID 113 (A): H 9.225 9.225 8.258 0.967 RESID 114 (E): N 120.553 120.553 125.661 -5.108 RESID 114 (E): HA 5.348 5.348 4.529 0.819 RESID 114 (E): CA 54.721 54.721 54.593 0.128 RESID 114 (E): CB 32.530 32.530 31.026 1.504 RESID 114 (E): H 8.840 8.840 8.882 -0.042 N HA C CA CB H RESID 24 (N): -2.432 ----- 0.554 0.323 -0.070 -0.073 RESID 25 (E): -4.051 -0.036 1.468 1.026 0.730 0.038 RESID 26 (T): -5.193 -0.139 0.975 0.361 0.161 -0.038 RESID 27 (S): -1.873 0.413 -1.291 -0.003 1.371 -0.415 RESID 29 (S): ----- 0.810 1.041 -0.266 0.753 ----- RESID 30 (V): -3.468 0.494 0.073 -1.946 2.083 1.457 RESID 31 (T): -2.754 0.125 -0.526 1.298 0.349 -0.089 RESID 32 (F): 3.841 -0.777 -0.853 0.866 -0.021 0.180 RESID 33 (P): ----- -0.461 ----- 0.024 -0.586 ----- RESID 34 (K): -1.355 -0.157 ----- 1.313 -1.974 -0.596 RESID 35 (C): -0.685 0.153 ----- -2.677 12.891 0.552 RESID 36 (E): 0.357 -0.162 ----- 0.736 0.090 0.188 RESID 37 (D): -3.341 -0.084 ----- 0.672 -1.397 0.677 RESID 38 (L): -2.637 0.237 ----- -0.629 0.655 -0.094 RESID 39 (D): -2.231 0.029 ----- -1.831 -1.776 -0.526 RESID 40 (A): -1.156 -0.035 ----- 0.629 -0.265 -0.096 RESID 41 (A): -2.820 -0.120 ----- 0.280 -0.391 -0.273 RESID 42 (G): 2.322 ----- ----- 0.506 ----- 0.693 RESID 43 (I): 3.035 0.249 ----- -1.831 -1.056 0.408 RESID 44 (A): 2.643 -0.212 ----- 0.297 0.962 0.317 RESID 45 (A): -2.518 0.091 ----- 0.186 -0.010 -0.153 RESID 46 (S): 0.651 -0.132 ----- 0.558 -0.128 0.213 RESID 47 (V): 1.501 0.256 ----- 0.492 0.152 0.327 RESID 48 (K): -1.330 -0.330 ----- 0.912 0.622 -0.546 RESID 49 (R): -2.962 0.060 ----- 0.090 0.262 -0.245 RESID 50 (D): 0.249 -0.203 ----- 1.035 3.253 0.124 RESID 51 (Y): 1.582 ----- ----- 1.687 0.448 1.227 RESID 52 (Q): -3.623 0.254 0.363 -0.017 ----- -0.104 RESID 53 (Q): -2.824 ----- -0.228 -0.213 0.982 0.495 RESID 66 (V): ----- 0.248 ----- 0.504 0.017 ----- RESID 67 (G): 1.485 ----- ----- 1.043 ----- 0.139 RESID 71 (P): ----- -0.899 -0.176 0.357 0.152 ----- RESID 72 (V): -1.522 -0.139 -0.690 1.412 -1.166 0.449 RESID 73 (A): -3.354 0.214 -0.781 -1.021 2.062 -0.372 RESID 74 (W): -1.412 -0.170 1.068 2.182 0.497 0.280 RESID 75 (V): ----- 0.116 -0.123 0.425 1.133 ----- RESID 76 (S): -2.321 0.060 ----- -1.432 -1.272 -0.462 RESID 77 (L): 0.434 -0.184 ----- -0.320 0.322 -0.849 RESID 78 (Q): -2.207 0.005 ----- -0.271 0.076 -0.067 RESID 79 (D): -0.169 0.220 ----- 0.390 1.029 -0.176 RESID 80 (I): 0.378 0.462 ----- 1.313 2.669 -0.256 RESID 81 (Q): -1.255 0.126 ----- 0.099 -0.331 0.193 RESID 82 (G): 3.852 ----- ----- 1.026 ----- 0.247 RESID 83 (K): -0.600 -0.374 ----- 1.515 -0.607 -0.254 RESID 84 (D): 1.447 -0.013 ----- -0.827 -1.074 0.141 RESID 85 (D): -4.998 -0.470 ----- 2.017 -2.332 0.077 RESID 86 (K): -2.169 -0.164 ----- -0.191 0.078 -0.236 RESID 87 (W): -2.973 0.062 0.384 -0.108 0.602 -0.181 RESID 88 (S): 2.722 -0.349 ----- 0.457 -1.448 0.005 RESID 89 (V): 0.774 0.287 ----- -0.526 3.746 0.757 RESID 90 (P): ----- -0.330 -1.458 -0.546 -0.722 ----- RESID 91 (L): 5.624 0.500 -1.955 -0.823 5.166 0.726 RESID 92 (T): ----- 0.693 ----- ----- ----- 1.111 RESID 93 (V): ----- -0.771 ----- 1.904 -1.596 ----- RESID 94 (R): -0.936 0.128 ----- 2.035 1.147 0.446 RESID 95 (G): 1.272 ----- ----- -0.892 ----- 0.224 RESID 96 (K): -2.267 -0.206 ----- 1.861 -0.205 -0.460 RESID 97 (S): -2.825 0.172 ----- 0.705 0.755 0.714 RESID 98 (A): -0.782 -0.475 ----- -0.214 0.874 0.042 RESID 99 (D): -4.709 0.620 ----- -1.143 -0.113 -0.088 RESID 100 (I): 1.954 -0.345 ----- -0.354 1.900 0.636 RESID 104 (V): ----- -0.375 ----- 0.413 -2.930 ----- RESID 105 (S): 0.939 0.170 ----- -1.319 -0.321 0.233 RESID 106 (V): -0.580 -0.337 ----- 0.559 2.502 0.036 RESID 107 (D): -2.078 -0.030 ----- -1.678 -0.511 0.128 RESID 108 (C): -5.243 0.483 ----- -4.019 13.231 -0.393 RESID 109 (K): -1.346 0.192 ----- 0.077 0.755 -0.557 RESID 110 (A): 0.011 -0.114 ----- 0.231 -0.365 0.081 RESID 111 (G): 1.003 ----- ----- 2.648 ----- 0.414 RESID 112 (M): 0.134 0.569 ----- -0.596 0.667 -0.052 RESID 113 (A): 0.742 0.007 ----- -0.938 1.669 0.967 RESID 114 (E): -5.108 0.819 ----- 0.128 1.504 -0.042 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 63 Average Difference: 0.907 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 72 Average Difference: -0.045 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 18 Average Difference: 0.120 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 72 Average Difference: -0.151 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 2.675 ppm Count: 66 Average Difference: -0.675 +/- 2.608 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 64 Average Difference: -0.113 +/- 0.458 ppm