For BMRB entry 25729: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.765 -0.246 RESID 40 (S): C 173.575 173.575 174.062 -0.487 RESID 40 (S): CA 57.827 57.827 57.591 0.236 RESID 40 (S): CB 63.565 63.565 64.400 -0.834 RESID 41 (C): N 121.304 121.304 120.237 1.067 RESID 41 (C): HA 4.515 4.515 4.722 -0.207 RESID 41 (C): C 173.381 173.381 173.333 0.048 RESID 41 (C): CA 57.990 57.990 58.711 -0.721 RESID 41 (C): CB 27.624 27.624 29.922 -2.298 RESID 41 (C): H 8.537 8.537 8.455 0.082 RESID 42 (K): N 124.412 124.412 122.883 1.529 RESID 42 (K): HA 4.331 4.331 4.496 -0.165 RESID 42 (K): C 174.995 174.995 174.876 0.119 RESID 42 (K): CA 55.674 55.674 56.130 -0.456 RESID 42 (K): CB 32.667 32.667 33.025 -0.358 RESID 42 (K): H 8.523 8.523 8.329 0.194 RESID 43 (I): N 121.536 121.536 124.935 -3.399 RESID 43 (I): HA 4.315 4.315 4.343 -0.028 RESID 43 (I): CA 58.346 58.346 59.544 -1.198 RESID 43 (I): CB 37.839 37.839 38.104 -0.265 RESID 43 (I): H 8.068 8.068 8.391 -0.323 RESID 44 (P): HA 4.476 4.476 4.542 -0.066 RESID 44 (P): C 175.819 175.819 175.869 -0.050 RESID 44 (P): CA 62.849 62.849 62.450 0.399 RESID 44 (P): CB 31.778 31.778 32.546 -0.768 RESID 45 (S): N 115.182 115.182 112.956 2.226 RESID 45 (S): HA 4.375 4.375 4.516 -0.141 RESID 45 (S): C 174.800 174.800 176.239 -1.439 RESID 45 (S): CA 58.883 58.883 60.170 -1.287 RESID 45 (S): CB 63.066 63.066 63.486 -0.420 RESID 45 (S): H 8.273 8.273 8.245 0.028 RESID 46 (I): N 120.326 120.326 121.211 -0.885 RESID 46 (I): HA 4.109 4.109 3.830 0.279 RESID 46 (I): C 174.926 174.926 176.992 -2.066 RESID 46 (I): CA 61.639 61.639 63.665 -2.026 RESID 46 (I): CB 38.101 38.101 37.575 0.526 RESID 46 (I): H 8.160 8.160 8.021 0.139 RESID 47 (A): N 123.385 123.385 119.607 3.778 RESID 47 (A): HA 4.253 4.253 4.600 -0.347 RESID 47 (A): C 176.666 176.666 179.131 -2.465 RESID 47 (A): CA 52.860 52.860 54.396 -1.536 RESID 47 (A): CB 18.600 18.600 18.544 0.056 RESID 47 (A): H 8.081 8.081 8.022 0.059 RESID 48 (T): N 111.397 111.397 114.149 -2.752 RESID 48 (T): HA 4.022 4.022 4.029 -0.007 RESID 48 (T): C 175.201 175.201 176.861 -1.660 RESID 48 (T): CA 63.783 63.783 66.334 -2.551 RESID 48 (T): CB 68.435 68.435 68.469 -0.034 RESID 48 (T): H 7.774 7.774 7.346 0.428 RESID 49 (G): N 108.834 108.834 109.868 -1.034 RESID 49 (G): C 173.850 173.850 176.197 -2.347 RESID 49 (G): CA 46.181 46.181 47.433 -1.252 RESID 49 (G): H 8.451 8.451 7.909 0.542 RESID 50 (M): N 119.573 119.573 120.654 -1.081 RESID 50 (M): HA 4.183 4.183 4.193 -0.010 RESID 50 (M): C 176.826 176.826 178.541 -1.715 RESID 50 (M): CA 58.019 58.019 57.785 0.235 RESID 50 (M): CB 32.346 32.346 31.940 0.406 RESID 50 (M): H 8.381 8.381 7.758 0.623 RESID 51 (V): N 117.883 117.883 119.093 -1.210 RESID 51 (V): HA 3.562 3.562 3.544 0.018 RESID 51 (V): C 176.895 176.895 177.830 -0.935 RESID 51 (V): CA 66.560 66.560 66.715 -0.155 RESID 51 (V): CB 30.602 30.602 31.144 -0.542 RESID 51 (V): H 8.049 8.049 7.941 0.108 RESID 52 (G): N 105.810 105.810 106.546 -0.736 RESID 52 (G): C 173.610 173.610 175.504 -1.894 RESID 52 (G): CA 47.209 47.209 47.492 -0.283 RESID 52 (G): H 8.153 8.153 8.168 -0.015 RESID 53 (A): N 121.783 121.783 124.435 -2.652 RESID 53 (A): HA 3.939 3.939 4.200 -0.261 RESID 53 (A): C 177.811 177.811 179.667 -1.856 RESID 53 (A): CA 54.878 54.878 54.536 0.342 RESID 53 (A): CB 17.801 17.801 18.258 -0.457 RESID 53 (A): H 8.028 8.028 7.713 0.315 RESID 54 (L): N 116.652 116.652 120.092 -3.440 RESID 54 (L): HA 3.976 3.976 3.858 0.118 RESID 54 (L): C 177.570 177.570 179.229 -1.659 RESID 54 (L): CA 57.491 57.491 58.427 -0.936 RESID 54 (L): CB 41.040 41.040 41.979 -0.939 RESID 54 (L): H 7.949 7.949 8.219 -0.270 RESID 55 (L): N 117.915 117.915 118.370 -0.455 RESID 55 (L): HA 3.973 3.973 3.946 0.027 RESID 55 (L): C 177.559 177.559 179.087 -1.528 RESID 55 (L): CA 57.607 57.607 57.656 -0.049 RESID 55 (L): CB 41.063 41.063 41.183 -0.120 RESID 55 (L): H 8.214 8.214 7.968 0.246 RESID 56 (L): N 118.132 118.132 120.387 -2.255 RESID 56 (L): HA 3.926 3.926 3.920 0.006 RESID 56 (L): C 177.479 177.479 178.811 -1.332 RESID 56 (L): CA 57.796 57.796 58.504 -0.708 RESID 56 (L): CB 41.008 41.008 41.625 -0.617 RESID 56 (L): H 8.058 8.058 7.755 0.303 RESID 57 (L): N 118.105 118.105 118.204 -0.099 RESID 57 (L): HA 3.855 3.855 3.837 0.018 RESID 57 (L): C 177.536 177.536 179.163 -1.627 RESID 57 (L): CA 57.934 57.934 58.040 -0.106 RESID 57 (L): CB 40.994 40.994 41.370 -0.376 RESID 57 (L): H 8.111 8.111 8.147 -0.036 RESID 58 (L): N 118.189 118.189 119.824 -1.635 RESID 58 (L): HA 3.951 3.951 3.889 0.062 RESID 58 (L): C 177.593 177.593 179.344 -1.751 RESID 58 (L): CA 57.717 57.717 58.066 -0.349 RESID 58 (L): CB 41.086 41.086 41.678 -0.592 RESID 58 (L): H 8.194 8.194 7.637 0.557 RESID 59 (V): N 117.975 117.975 118.645 -0.670 RESID 59 (V): HA 3.518 3.518 3.688 -0.170 RESID 59 (V): C 177.055 177.055 178.254 -1.199 RESID 59 (V): CA 66.734 66.734 65.669 1.065 RESID 59 (V): CB 30.673 30.673 30.369 0.304 RESID 59 (V): H 8.195 8.195 8.250 -0.055 RESID 60 (V): N 119.320 119.320 121.259 -1.939 RESID 60 (V): HA 3.516 3.516 3.569 -0.053 RESID 60 (V): C 176.712 176.712 177.933 -1.221 RESID 60 (V): CA 66.691 66.691 67.098 -0.407 RESID 60 (V): CB 30.615 30.615 30.577 0.038 RESID 60 (V): H 8.294 8.294 8.592 -0.298 RESID 61 (A): N 121.465 121.465 121.034 0.431 RESID 61 (A): HA 3.903 3.903 4.067 -0.164 RESID 61 (A): C 178.692 178.692 180.063 -1.371 RESID 61 (A): CA 55.266 55.266 55.037 0.229 RESID 61 (A): CB 17.507 17.507 18.205 -0.698 RESID 61 (A): H 8.645 8.645 8.244 0.401 RESID 62 (L): N 117.067 117.067 119.777 -2.710 RESID 62 (L): HA 3.990 3.990 3.928 0.062 RESID 62 (L): C 178.280 178.280 179.036 -0.756 RESID 62 (L): CA 57.597 57.597 57.717 -0.120 RESID 62 (L): CB 41.239 41.239 41.748 -0.509 RESID 62 (L): H 8.513 8.513 7.988 0.525 RESID 63 (G): N 106.939 106.939 107.290 -0.351 RESID 63 (G): C 174.514 174.514 176.439 -1.925 RESID 63 (G): CA 47.296 47.296 47.400 -0.104 RESID 63 (G): H 8.711 8.711 8.577 0.134 RESID 64 (I): N 121.545 121.545 121.915 -0.370 RESID 64 (I): HA 3.716 3.716 3.766 -0.050 RESID 64 (I): C 177.845 177.845 178.093 -0.248 RESID 64 (I): CA 65.205 65.205 64.599 0.606 RESID 64 (I): CB 37.110 37.110 37.727 -0.618 RESID 64 (I): H 8.806 8.806 8.004 0.802 RESID 65 (G): N 107.883 107.883 109.096 -1.213 RESID 65 (G): C 174.617 174.617 176.164 -1.547 RESID 65 (G): CA 47.525 47.525 47.248 0.277 RESID 65 (G): H 8.766 8.766 8.238 0.528 RESID 66 (L): N 121.308 121.308 121.113 0.195 RESID 66 (L): HA 4.059 4.059 4.018 0.041 RESID 66 (L): C 178.406 178.406 178.243 0.163 RESID 66 (L): CA 57.620 57.620 57.282 0.338 RESID 66 (L): CB 41.391 41.391 42.030 -0.639 RESID 66 (L): H 8.770 8.770 8.390 0.380 RESID 67 (F): N 119.725 119.725 118.357 1.368 RESID 67 (F): HA 4.137 4.137 4.241 -0.104 RESID 67 (F): C 176.929 176.929 177.682 -0.753 RESID 67 (F): CA 61.254 61.254 61.091 0.163 RESID 67 (F): CB 39.058 39.058 40.076 -1.018 RESID 67 (F): H 8.451 8.451 7.639 0.812 RESID 68 (M): N 116.512 116.512 117.205 -0.693 RESID 68 (M): HA 4.066 4.066 4.172 -0.106 RESID 68 (M): C 177.833 177.833 178.216 -0.383 RESID 68 (M): CA 57.873 57.873 57.130 0.744 RESID 68 (M): CB 32.595 32.595 31.455 1.140 RESID 68 (M): H 8.712 8.712 8.719 -0.007 RESID 69 (R): N 118.468 118.468 118.076 0.392 RESID 69 (R): HA 4.224 4.224 4.210 0.014 RESID 69 (R): C 177.261 177.261 177.217 0.044 RESID 69 (R): CA 57.178 57.178 58.072 -0.894 RESID 69 (R): CB 29.641 29.641 29.858 -0.217 RESID 69 (R): H 8.068 8.068 7.666 0.402 RESID 70 (R): N 118.576 118.576 117.333 1.243 RESID 70 (R): HA 4.167 4.167 4.144 0.023 RESID 70 (R): C 176.128 176.128 177.969 -1.841 RESID 70 (R): CA 56.554 56.554 58.067 -1.513 RESID 70 (R): CB 29.594 29.594 30.239 -0.645 RESID 70 (R): H 8.064 8.064 7.378 0.686 RESID 71 (R): N 116.986 116.986 118.528 -1.542 RESID 71 (R): HA 4.123 4.123 4.267 -0.144 RESID 71 (R): C 175.029 175.029 178.341 -3.312 RESID 71 (R): CA 55.413 55.413 57.997 -2.584 RESID 71 (R): CB 29.588 29.588 30.119 -0.531 RESID 71 (R): H 7.783 7.783 7.712 0.071 RESID 72 (H): N 116.358 116.358 119.608 -3.250 RESID 72 (H): HA 4.487 4.487 4.368 0.119 RESID 72 (H): C 174.045 174.045 176.292 -2.247 RESID 72 (H): CA 55.467 55.467 58.300 -2.833 RESID 72 (H): CB 27.859 27.859 29.418 -1.559 RESID 72 (H): H 7.936 7.936 7.893 0.043 RESID 73 (I): N 118.896 118.896 115.866 3.030 RESID 73 (I): HA 4.089 4.089 3.894 0.195 RESID 73 (I): C 174.834 174.834 177.003 -2.169 RESID 73 (I): CA 61.309 61.309 62.210 -0.901 RESID 73 (I): CB 38.189 38.189 36.883 1.306 RESID 73 (I): H 8.026 8.026 7.900 0.126 RESID 74 (V): N 120.581 120.581 119.381 1.200 RESID 74 (V): HA 4.154 4.154 3.915 0.239 RESID 74 (V): C 174.457 174.457 175.576 -1.119 RESID 74 (V): CA 61.232 61.232 62.645 -1.413 RESID 74 (V): CB 32.306 32.306 32.349 -0.043 RESID 74 (V): H 7.787 7.787 7.403 0.384 RESID 75 (R): N 123.305 123.305 123.278 0.027 RESID 75 (R): HA 4.475 4.475 4.113 0.362 RESID 75 (R): C 176.277 176.277 177.611 -1.334 RESID 75 (R): CA 55.121 55.121 56.821 -1.700 RESID 75 (R): CB 30.602 30.602 29.238 1.364 RESID 75 (R): H 8.261 8.261 8.627 -0.366 RESID 76 (K): N 122.958 122.958 125.728 -2.770 RESID 76 (K): HA 4.005 4.005 3.964 0.041 RESID 76 (K): C 177.261 177.261 178.326 -1.065 RESID 76 (K): CA 58.744 58.744 59.574 -0.830 RESID 76 (K): CB 31.938 31.938 31.891 0.047 RESID 76 (K): H 8.867 8.867 8.773 0.094 RESID 77 (R): N 118.550 118.550 117.540 1.010 RESID 77 (R): HA 4.167 4.167 4.078 0.089 RESID 77 (R): C 176.700 176.700 178.189 -1.489 RESID 77 (R): CA 57.609 57.609 59.333 -1.724 RESID 77 (R): CB 29.917 29.917 29.599 0.318 RESID 77 (R): H 8.507 8.507 8.529 -0.022 RESID 78 (T): N 115.063 115.063 116.357 -1.294 RESID 78 (T): HA 4.081 4.081 4.016 0.065 RESID 78 (T): C 180.111 180.111 176.688 3.423 RESID 78 (T): CA 63.685 63.685 66.474 -2.789 RESID 78 (T): CB 68.405 68.405 68.147 0.258 RESID 78 (T): H 7.559 7.559 7.727 -0.168 RESID 79 (L): N 118.267 118.267 121.252 -2.985 RESID 79 (L): HA 4.051 4.051 4.059 -0.008 RESID 79 (L): C 177.330 177.330 178.883 -1.553 RESID 79 (L): CA 57.161 57.161 57.843 -0.682 RESID 79 (L): CB 40.992 40.992 40.985 0.007 RESID 79 (L): H 8.035 8.035 7.693 0.342 RESID 80 (R): N 117.320 117.320 118.861 -1.541 RESID 80 (R): HA 3.898 3.898 3.914 -0.016 RESID 80 (R): C 177.295 177.295 179.013 -1.718 RESID 80 (R): CA 58.897 58.897 59.812 -0.915 RESID 80 (R): CB 29.419 29.419 29.827 -0.408 RESID 80 (R): H 8.260 8.260 7.795 0.465 RESID 81 (R): N 118.403 118.403 118.429 -0.026 RESID 81 (R): HA 4.160 4.160 4.157 0.003 RESID 81 (R): C 177.559 177.559 178.765 -1.206 RESID 81 (R): CA 57.896 57.896 58.457 -0.561 RESID 81 (R): CB 29.390 29.390 29.799 -0.409 RESID 81 (R): H 7.767 7.767 7.862 -0.095 RESID 82 (L): N 119.452 119.452 121.006 -1.554 RESID 82 (L): HA 4.122 4.122 4.037 0.085 RESID 82 (L): C 177.501 177.501 178.976 -1.475 RESID 82 (L): CA 57.080 57.080 57.816 -0.736 RESID 82 (L): CB 41.619 41.619 41.790 -0.171 RESID 82 (L): H 7.892 7.892 7.473 0.419 RESID 83 (L): N 116.322 116.322 118.813 -2.491 RESID 83 (L): HA 4.132 4.132 3.785 0.347 RESID 83 (L): C 177.513 177.513 179.205 -1.692 RESID 83 (L): CA 56.148 56.148 58.049 -1.901 RESID 83 (L): CB 41.522 41.522 41.332 0.190 RESID 83 (L): H 7.785 7.785 8.220 -0.435 RESID 84 (Q): N 117.962 117.962 116.258 1.704 RESID 84 (Q): HA 4.217 4.217 3.947 0.270 RESID 84 (Q): C 176.963 176.963 177.856 -0.893 RESID 84 (Q): CA 56.883 56.883 58.919 -2.036 RESID 84 (Q): CB 28.679 28.679 28.452 0.227 RESID 84 (Q): H 8.022 8.022 7.852 0.170 RESID 85 (E): N 119.377 119.377 116.084 3.293 RESID 85 (E): HA 4.250 4.250 4.183 0.067 RESID 85 (E): C 176.300 176.300 178.078 -1.778 RESID 85 (E): CA 56.834 56.834 57.888 -1.054 RESID 85 (E): CB 28.778 28.778 29.692 -0.914 RESID 85 (E): H 8.266 8.266 7.483 0.783 RESID 86 (R): N 118.389 118.389 117.984 0.405 RESID 86 (R): HA 4.230 4.230 4.237 -0.007 RESID 86 (R): C 175.018 175.018 176.338 -1.320 RESID 86 (R): CA 56.158 56.158 56.547 -0.389 RESID 86 (R): CB 29.596 29.596 30.670 -1.074 RESID 86 (R): H 7.854 7.854 7.762 0.092 RESID 87 (E): N 117.855 117.855 115.622 2.233 RESID 87 (E): HA 4.202 4.202 4.033 0.169 RESID 87 (E): C 175.578 175.578 176.097 -0.519 RESID 87 (E): CA 56.448 56.448 57.279 -0.831 RESID 87 (E): CB 29.631 29.631 27.039 2.592 RESID 87 (E): H 8.092 8.092 8.247 -0.155 RESID 88 (L): N 120.769 120.769 117.685 3.084 RESID 88 (L): HA 4.305 4.305 4.483 -0.178 RESID 88 (L): C 176.254 176.254 176.844 -0.590 RESID 88 (L): CA 55.268 55.268 55.351 -0.083 RESID 88 (L): CB 42.121 42.121 43.916 -1.795 RESID 88 (L): H 8.094 8.094 8.139 -0.045 RESID 89 (V): N 116.879 116.879 119.099 -2.220 RESID 89 (V): HA 4.170 4.170 4.173 -0.003 RESID 89 (V): C 175.075 175.075 175.723 -0.648 RESID 89 (V): CA 61.217 61.217 61.770 -0.554 RESID 89 (V): CB 32.773 32.773 31.649 1.124 RESID 89 (V): H 7.683 7.683 7.859 -0.176 RESID 90 (E): N 123.265 123.265 126.198 -2.933 RESID 90 (E): HA 4.297 4.297 4.088 0.209 RESID 90 (E): C 176.071 176.071 175.205 0.866 RESID 90 (E): CA 56.148 56.148 57.020 -0.872 RESID 90 (E): CB 29.781 29.781 29.186 0.595 RESID 90 (E): H 8.401 8.401 8.756 -0.355 RESID 91 (G): N 110.143 110.143 107.280 2.863 RESID 91 (G): C 172.991 172.991 173.296 -0.305 RESID 91 (G): CA 44.869 44.869 44.919 -0.050 RESID 91 (G): H 8.328 8.328 7.969 0.359 N HA C CA CB H RESID 41 (C): 1.067 -0.207 0.048 -0.721 -2.298 0.082 RESID 42 (K): 1.529 -0.165 0.119 -0.456 -0.358 0.194 RESID 43 (I): -3.399 -0.028 ----- -1.198 -0.265 -0.323 RESID 44 (P): ----- -0.066 -0.050 0.399 -0.768 ----- RESID 45 (S): 2.226 -0.141 -1.439 -1.287 -0.420 0.028 RESID 46 (I): -0.885 0.279 -2.066 -2.026 0.526 0.139 RESID 47 (A): 3.778 -0.347 -2.465 -1.536 0.056 0.059 RESID 48 (T): -2.752 -0.007 -1.660 -2.551 -0.034 0.428 RESID 49 (G): -1.034 ----- -2.347 -1.252 ----- 0.542 RESID 50 (M): -1.081 -0.010 -1.715 0.235 0.406 0.623 RESID 51 (V): -1.210 0.018 -0.935 -0.155 -0.542 0.108 RESID 52 (G): -0.736 ----- -1.894 -0.283 ----- -0.015 RESID 53 (A): -2.652 -0.261 -1.856 0.342 -0.457 0.315 RESID 54 (L): -3.440 0.118 -1.659 -0.936 -0.939 -0.270 RESID 55 (L): -0.455 0.027 -1.528 -0.049 -0.120 0.246 RESID 56 (L): -2.255 0.006 -1.332 -0.708 -0.617 0.303 RESID 57 (L): -0.099 0.018 -1.627 -0.106 -0.376 -0.036 RESID 58 (L): -1.635 0.062 -1.751 -0.349 -0.592 0.557 RESID 59 (V): -0.670 -0.170 -1.199 1.065 0.304 -0.055 RESID 60 (V): -1.939 -0.053 -1.221 -0.407 0.038 -0.298 RESID 61 (A): 0.431 -0.164 -1.371 0.229 -0.698 0.401 RESID 62 (L): -2.710 0.062 -0.756 -0.120 -0.509 0.525 RESID 63 (G): -0.351 ----- -1.925 -0.104 ----- 0.134 RESID 64 (I): -0.370 -0.050 -0.248 0.606 -0.618 0.802 RESID 65 (G): -1.213 ----- -1.547 0.277 ----- 0.528 RESID 66 (L): 0.195 0.041 0.163 0.338 -0.639 0.380 RESID 67 (F): 1.368 -0.104 -0.753 0.163 -1.018 0.812 RESID 68 (M): -0.693 -0.106 -0.383 0.744 1.140 -0.007 RESID 69 (R): 0.392 0.014 0.044 -0.894 -0.217 0.402 RESID 70 (R): 1.243 0.023 -1.841 -1.513 -0.645 0.686 RESID 71 (R): -1.542 -0.144 -3.312 -2.584 -0.531 0.071 RESID 72 (H): -3.250 0.119 -2.247 -2.833 -1.559 0.043 RESID 73 (I): 3.030 0.195 -2.169 -0.901 1.306 0.126 RESID 74 (V): 1.200 0.239 -1.119 -1.413 -0.043 0.384 RESID 75 (R): 0.027 0.362 -1.334 -1.700 1.364 -0.366 RESID 76 (K): -2.770 0.041 -1.065 -0.830 0.047 0.094 RESID 77 (R): 1.010 0.089 -1.489 -1.724 0.318 -0.022 RESID 78 (T): -1.294 0.065 3.423 -2.789 0.258 -0.168 RESID 79 (L): -2.985 -0.008 -1.553 -0.682 0.007 0.342 RESID 80 (R): -1.541 -0.016 -1.718 -0.915 -0.408 0.465 RESID 81 (R): -0.026 0.003 -1.206 -0.561 -0.409 -0.095 RESID 82 (L): -1.554 0.085 -1.475 -0.736 -0.171 0.419 RESID 83 (L): -2.491 0.347 -1.692 -1.901 0.190 -0.435 RESID 84 (Q): 1.704 0.270 -0.893 -2.036 0.227 0.170 RESID 85 (E): 3.293 0.067 -1.778 -1.054 -0.914 0.783 RESID 86 (R): 0.405 -0.007 -1.320 -0.389 -1.074 0.092 RESID 87 (E): 2.233 0.169 -0.519 -0.831 2.592 -0.155 RESID 88 (L): 3.084 -0.178 -0.590 -0.083 -1.795 -0.045 RESID 89 (V): -2.220 -0.003 -0.648 -0.554 1.124 -0.176 RESID 90 (E): -2.933 0.209 0.866 -0.872 0.595 -0.355 RESID 91 (G): 2.863 ----- -0.305 -0.050 ----- 0.359 DATA CS_STAT_INFO N RMS: 1.976 ppm Count: 50 Average Difference: 0.422 +/- 1.950 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 57 Average Difference: -0.016 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 1.523 ppm Count: 51 Average Difference: 1.134 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 52 Average Difference: 0.720 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 47 Average Difference: 0.199 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 50 Average Difference: -0.176 +/- 0.321 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.216 0.303 RESID 40 (S): C 173.575 173.575 173.861 -0.286 RESID 40 (S): CA 57.827 57.827 58.578 -0.751 RESID 40 (S): CB 63.565 63.565 62.846 0.718 RESID 41 (C): N 121.304 121.304 120.123 1.181 RESID 41 (C): HA 4.515 4.515 4.554 -0.039 RESID 41 (C): C 173.381 173.381 174.353 -0.972 RESID 41 (C): CA 57.990 57.990 58.381 -0.391 RESID 41 (C): CB 27.624 27.624 30.381 -2.757 RESID 41 (C): H 8.537 8.537 7.772 0.765 RESID 42 (K): N 124.412 124.412 120.495 3.917 RESID 42 (K): HA 4.331 4.331 4.041 0.290 RESID 42 (K): C 174.995 174.995 175.066 -0.071 RESID 42 (K): CA 55.674 55.674 57.467 -1.793 RESID 42 (K): CB 32.667 32.667 30.267 2.400 RESID 42 (K): H 8.523 8.523 8.570 -0.047 RESID 43 (I): N 121.536 121.536 121.076 0.460 RESID 43 (I): HA 4.315 4.315 4.277 0.038 RESID 43 (I): CA 58.346 58.346 57.804 0.542 RESID 43 (I): CB 37.839 37.839 37.239 0.600 RESID 43 (I): H 8.068 8.068 7.968 0.100 RESID 44 (P): HA 4.476 4.476 4.609 -0.133 RESID 44 (P): C 175.819 175.819 175.835 -0.016 RESID 44 (P): CA 62.849 62.849 62.511 0.338 RESID 44 (P): CB 31.778 31.778 32.503 -0.725 RESID 45 (S): N 115.182 115.182 113.046 2.136 RESID 45 (S): HA 4.375 4.375 4.526 -0.151 RESID 45 (S): C 174.800 174.800 176.281 -1.481 RESID 45 (S): CA 58.883 58.883 59.864 -0.980 RESID 45 (S): CB 63.066 63.066 63.926 -0.860 RESID 45 (S): H 8.273 8.273 8.290 -0.017 RESID 46 (I): N 120.326 120.326 121.089 -0.763 RESID 46 (I): HA 4.109 4.109 3.906 0.203 RESID 46 (I): C 174.926 174.926 176.915 -1.989 RESID 46 (I): CA 61.639 61.639 63.114 -1.475 RESID 46 (I): CB 38.101 38.101 37.661 0.440 RESID 46 (I): H 8.160 8.160 8.000 0.160 RESID 47 (A): N 123.385 123.385 119.952 3.433 RESID 47 (A): HA 4.253 4.253 4.619 -0.366 RESID 47 (A): C 176.666 176.666 178.436 -1.770 RESID 47 (A): CA 52.860 52.860 53.606 -0.746 RESID 47 (A): CB 18.600 18.600 18.493 0.107 RESID 47 (A): H 8.081 8.081 8.072 0.009 RESID 48 (T): N 111.397 111.397 114.930 -3.533 RESID 48 (T): HA 4.022 4.022 3.953 0.069 RESID 48 (T): C 175.201 175.201 176.622 -1.421 RESID 48 (T): CA 63.783 63.783 66.614 -2.831 RESID 48 (T): CB 68.435 68.435 68.650 -0.214 RESID 48 (T): H 7.774 7.774 7.622 0.152 RESID 49 (G): N 108.834 108.834 109.412 -0.578 RESID 49 (G): C 173.850 173.850 176.199 -2.349 RESID 49 (G): CA 46.181 46.181 47.301 -1.120 RESID 49 (G): H 8.451 8.451 8.017 0.434 RESID 50 (M): N 119.573 119.573 120.468 -0.895 RESID 50 (M): HA 4.183 4.183 4.234 -0.051 RESID 50 (M): C 176.826 176.826 178.525 -1.699 RESID 50 (M): CA 58.019 58.019 57.931 0.088 RESID 50 (M): CB 32.346 32.346 31.895 0.451 RESID 50 (M): H 8.381 8.381 7.823 0.558 RESID 51 (V): N 117.883 117.883 118.911 -1.028 RESID 51 (V): HA 3.562 3.562 3.653 -0.091 RESID 51 (V): C 176.895 176.895 178.160 -1.265 RESID 51 (V): CA 66.560 66.560 65.837 0.723 RESID 51 (V): CB 30.602 30.602 30.325 0.277 RESID 51 (V): H 8.049 8.049 7.907 0.142 RESID 52 (G): N 105.810 105.810 106.956 -1.146 RESID 52 (G): C 173.610 173.610 175.574 -1.964 RESID 52 (G): CA 47.209 47.209 47.545 -0.336 RESID 52 (G): H 8.153 8.153 8.212 -0.059 RESID 53 (A): N 121.783 121.783 124.379 -2.596 RESID 53 (A): HA 3.939 3.939 4.216 -0.277 RESID 53 (A): C 177.811 177.811 179.663 -1.852 RESID 53 (A): CA 54.878 54.878 54.502 0.376 RESID 53 (A): CB 17.801 17.801 18.261 -0.460 RESID 53 (A): H 8.028 8.028 7.711 0.317 RESID 54 (L): N 116.652 116.652 120.113 -3.461 RESID 54 (L): HA 3.976 3.976 3.867 0.109 RESID 54 (L): C 177.570 177.570 179.234 -1.664 RESID 54 (L): CA 57.491 57.491 58.365 -0.875 RESID 54 (L): CB 41.040 41.040 41.984 -0.944 RESID 54 (L): H 7.949 7.949 8.187 -0.238 RESID 55 (L): N 117.915 117.915 118.385 -0.470 RESID 55 (L): HA 3.973 3.973 3.952 0.021 RESID 55 (L): C 177.559 177.559 179.061 -1.502 RESID 55 (L): CA 57.607 57.607 57.653 -0.046 RESID 55 (L): CB 41.063 41.063 41.201 -0.138 RESID 55 (L): H 8.214 8.214 7.985 0.229 RESID 56 (L): N 118.132 118.132 120.349 -2.217 RESID 56 (L): HA 3.926 3.926 3.907 0.019 RESID 56 (L): C 177.479 177.479 178.795 -1.316 RESID 56 (L): CA 57.796 57.796 58.594 -0.798 RESID 56 (L): CB 41.008 41.008 41.712 -0.704 RESID 56 (L): H 8.058 8.058 7.728 0.330 RESID 57 (L): N 118.105 118.105 118.247 -0.142 RESID 57 (L): HA 3.855 3.855 3.833 0.022 RESID 57 (L): C 177.536 177.536 179.118 -1.582 RESID 57 (L): CA 57.934 57.934 58.068 -0.134 RESID 57 (L): CB 40.994 40.994 41.363 -0.369 RESID 57 (L): H 8.111 8.111 8.098 0.013 RESID 58 (L): N 118.189 118.189 119.585 -1.396 RESID 58 (L): HA 3.951 3.951 3.859 0.092 RESID 58 (L): C 177.593 177.593 179.274 -1.681 RESID 58 (L): CA 57.717 57.717 58.093 -0.376 RESID 58 (L): CB 41.086 41.086 41.743 -0.658 RESID 58 (L): H 8.194 8.194 7.606 0.588 RESID 59 (V): N 117.975 117.975 118.698 -0.723 RESID 59 (V): HA 3.518 3.518 3.605 -0.087 RESID 59 (V): C 177.055 177.055 177.932 -0.877 RESID 59 (V): CA 66.734 66.734 67.205 -0.471 RESID 59 (V): CB 30.673 30.673 31.417 -0.744 RESID 59 (V): H 8.195 8.195 8.204 -0.009 RESID 60 (V): N 119.320 119.320 120.300 -0.980 RESID 60 (V): HA 3.516 3.516 3.523 -0.007 RESID 60 (V): C 176.712 176.712 178.069 -1.357 RESID 60 (V): CA 66.691 66.691 66.816 -0.125 RESID 60 (V): CB 30.615 30.615 30.603 0.012 RESID 60 (V): H 8.294 8.294 8.497 -0.203 RESID 61 (A): N 121.465 121.465 121.510 -0.045 RESID 61 (A): HA 3.903 3.903 4.048 -0.145 RESID 61 (A): C 178.692 178.692 180.120 -1.428 RESID 61 (A): CA 55.266 55.266 55.125 0.141 RESID 61 (A): CB 17.507 17.507 18.269 -0.762 RESID 61 (A): H 8.645 8.645 8.281 0.364 RESID 62 (L): N 117.067 117.067 119.749 -2.682 RESID 62 (L): HA 3.990 3.990 3.925 0.065 RESID 62 (L): C 178.280 178.280 179.031 -0.751 RESID 62 (L): CA 57.597 57.597 57.613 -0.016 RESID 62 (L): CB 41.239 41.239 41.716 -0.477 RESID 62 (L): H 8.513 8.513 8.016 0.497 RESID 63 (G): N 106.939 106.939 107.292 -0.353 RESID 63 (G): C 174.514 174.514 176.444 -1.930 RESID 63 (G): CA 47.296 47.296 47.401 -0.105 RESID 63 (G): H 8.711 8.711 8.576 0.135 RESID 64 (I): N 121.545 121.545 121.916 -0.371 RESID 64 (I): HA 3.716 3.716 3.787 -0.071 RESID 64 (I): C 177.845 177.845 178.075 -0.230 RESID 64 (I): CA 65.205 65.205 64.598 0.607 RESID 64 (I): CB 37.110 37.110 37.734 -0.624 RESID 64 (I): H 8.806 8.806 8.016 0.790 RESID 65 (G): N 107.883 107.883 109.107 -1.224 RESID 65 (G): C 174.617 174.617 176.154 -1.537 RESID 65 (G): CA 47.525 47.525 47.189 0.336 RESID 65 (G): H 8.766 8.766 8.222 0.544 RESID 66 (L): N 121.308 121.308 121.592 -0.284 RESID 66 (L): HA 4.059 4.059 4.044 0.015 RESID 66 (L): C 178.406 178.406 178.140 0.266 RESID 66 (L): CA 57.620 57.620 57.459 0.161 RESID 66 (L): CB 41.391 41.391 42.054 -0.663 RESID 66 (L): H 8.770 8.770 8.415 0.355 RESID 67 (F): N 119.725 119.725 118.396 1.329 RESID 67 (F): HA 4.137 4.137 4.313 -0.176 RESID 67 (F): C 176.929 176.929 176.984 -0.055 RESID 67 (F): CA 61.254 61.254 60.978 0.276 RESID 67 (F): CB 39.058 39.058 40.234 -1.176 RESID 67 (F): H 8.451 8.451 7.607 0.844 RESID 68 (M): N 116.512 116.512 115.744 0.768 RESID 68 (M): HA 4.066 4.066 4.352 -0.286 RESID 68 (M): C 177.833 177.833 178.525 -0.692 RESID 68 (M): CA 57.873 57.873 57.124 0.749 RESID 68 (M): CB 32.595 32.595 31.479 1.117 RESID 68 (M): H 8.712 8.712 8.697 0.015 RESID 69 (R): N 118.468 118.468 118.299 0.169 RESID 69 (R): HA 4.224 4.224 4.217 0.007 RESID 69 (R): C 177.261 177.261 177.207 0.054 RESID 69 (R): CA 57.178 57.178 58.103 -0.925 RESID 69 (R): CB 29.641 29.641 30.234 -0.593 RESID 69 (R): H 8.068 8.068 7.786 0.282 RESID 70 (R): N 118.576 118.576 117.860 0.716 RESID 70 (R): HA 4.167 4.167 4.435 -0.268 RESID 70 (R): C 176.128 176.128 178.426 -2.298 RESID 70 (R): CA 56.554 56.554 57.043 -0.489 RESID 70 (R): CB 29.594 29.594 31.336 -1.742 RESID 70 (R): H 8.064 8.064 7.620 0.444 RESID 71 (R): N 116.986 116.986 120.230 -3.244 RESID 71 (R): HA 4.123 4.123 4.010 0.113 RESID 71 (R): C 175.029 175.029 178.516 -3.487 RESID 71 (R): CA 55.413 55.413 58.519 -3.106 RESID 71 (R): CB 29.588 29.588 29.571 0.017 RESID 71 (R): H 7.783 7.783 7.968 -0.185 RESID 72 (H): N 116.358 116.358 116.577 -0.219 RESID 72 (H): HA 4.487 4.487 4.476 0.011 RESID 72 (H): C 174.045 174.045 175.996 -1.951 RESID 72 (H): CA 55.467 55.467 58.069 -2.602 RESID 72 (H): CB 27.859 27.859 30.126 -2.267 RESID 72 (H): H 7.936 7.936 7.577 0.359 RESID 73 (I): N 118.896 118.896 117.067 1.829 RESID 73 (I): HA 4.089 4.089 3.948 0.141 RESID 73 (I): C 174.834 174.834 176.801 -1.967 RESID 73 (I): CA 61.309 61.309 61.789 -0.480 RESID 73 (I): CB 38.189 38.189 37.670 0.519 RESID 73 (I): H 8.026 8.026 7.461 0.565 RESID 74 (V): N 120.581 120.581 120.188 0.393 RESID 74 (V): HA 4.154 4.154 3.897 0.257 RESID 74 (V): C 174.457 174.457 175.877 -1.420 RESID 74 (V): CA 61.232 61.232 62.349 -1.117 RESID 74 (V): CB 32.306 32.306 31.951 0.355 RESID 74 (V): H 7.787 7.787 7.232 0.555 RESID 75 (R): N 123.305 123.305 122.993 0.312 RESID 75 (R): HA 4.475 4.475 4.093 0.382 RESID 75 (R): C 176.277 176.277 177.847 -1.570 RESID 75 (R): CA 55.121 55.121 56.666 -1.545 RESID 75 (R): CB 30.602 30.602 29.560 1.042 RESID 75 (R): H 8.261 8.261 8.532 -0.271 RESID 76 (K): N 122.958 122.958 125.872 -2.914 RESID 76 (K): HA 4.005 4.005 3.988 0.017 RESID 76 (K): C 177.261 177.261 178.718 -1.457 RESID 76 (K): CA 58.744 58.744 59.177 -0.433 RESID 76 (K): CB 31.938 31.938 31.962 -0.024 RESID 76 (K): H 8.867 8.867 8.771 0.096 RESID 77 (R): N 118.550 118.550 119.622 -1.072 RESID 77 (R): HA 4.167 4.167 4.027 0.140 RESID 77 (R): C 176.700 176.700 178.182 -1.482 RESID 77 (R): CA 57.609 57.609 59.328 -1.719 RESID 77 (R): CB 29.917 29.917 29.604 0.313 RESID 77 (R): H 8.507 8.507 8.381 0.126 RESID 78 (T): N 115.063 115.063 115.531 -0.468 RESID 78 (T): HA 4.081 4.081 4.073 0.008 RESID 78 (T): C 180.111 180.111 176.366 3.745 RESID 78 (T): CA 63.685 63.685 65.647 -1.962 RESID 78 (T): CB 68.405 68.405 68.462 -0.057 RESID 78 (T): H 7.559 7.559 7.733 -0.174 RESID 79 (L): N 118.267 118.267 120.596 -2.329 RESID 79 (L): HA 4.051 4.051 4.099 -0.048 RESID 79 (L): C 177.330 177.330 179.069 -1.739 RESID 79 (L): CA 57.161 57.161 58.203 -1.042 RESID 79 (L): CB 40.992 40.992 41.489 -0.497 RESID 79 (L): H 8.035 8.035 7.871 0.164 RESID 80 (R): N 117.320 117.320 119.157 -1.837 RESID 80 (R): HA 3.898 3.898 4.115 -0.217 RESID 80 (R): C 177.295 177.295 179.059 -1.764 RESID 80 (R): CA 58.897 58.897 58.741 0.156 RESID 80 (R): CB 29.419 29.419 29.661 -0.242 RESID 80 (R): H 8.260 8.260 7.815 0.445 RESID 81 (R): N 118.403 118.403 119.913 -1.510 RESID 81 (R): HA 4.160 4.160 4.207 -0.047 RESID 81 (R): C 177.559 177.559 178.729 -1.170 RESID 81 (R): CA 57.896 57.896 57.975 -0.079 RESID 81 (R): CB 29.390 29.390 29.985 -0.595 RESID 81 (R): H 7.767 7.767 7.981 -0.214 RESID 82 (L): N 119.452 119.452 120.448 -0.996 RESID 82 (L): HA 4.122 4.122 3.986 0.136 RESID 82 (L): C 177.501 177.501 179.006 -1.505 RESID 82 (L): CA 57.080 57.080 58.032 -0.952 RESID 82 (L): CB 41.619 41.619 41.704 -0.085 RESID 82 (L): H 7.892 7.892 8.310 -0.418 RESID 83 (L): N 116.322 116.322 118.689 -2.367 RESID 83 (L): HA 4.132 4.132 3.877 0.255 RESID 83 (L): C 177.513 177.513 179.060 -1.547 RESID 83 (L): CA 56.148 56.148 57.851 -1.703 RESID 83 (L): CB 41.522 41.522 41.524 -0.002 RESID 83 (L): H 7.785 7.785 7.527 0.258 RESID 84 (Q): N 117.962 117.962 118.109 -0.147 RESID 84 (Q): HA 4.217 4.217 4.189 0.028 RESID 84 (Q): C 176.963 176.963 179.147 -2.184 RESID 84 (Q): CA 56.883 56.883 58.654 -1.771 RESID 84 (Q): CB 28.679 28.679 28.043 0.636 RESID 84 (Q): H 8.022 8.022 7.639 0.383 RESID 85 (E): N 119.377 119.377 119.499 -0.122 RESID 85 (E): HA 4.250 4.250 4.107 0.143 RESID 85 (E): C 176.300 176.300 179.011 -2.711 RESID 85 (E): CA 56.834 56.834 58.918 -2.084 RESID 85 (E): CB 28.778 28.778 29.569 -0.791 RESID 85 (E): H 8.266 8.266 7.595 0.671 RESID 86 (R): N 118.389 118.389 117.935 0.454 RESID 86 (R): HA 4.230 4.230 4.072 0.158 RESID 86 (R): C 175.018 175.018 178.968 -3.950 RESID 86 (R): CA 56.158 56.158 58.667 -2.509 RESID 86 (R): CB 29.596 29.596 30.042 -0.446 RESID 86 (R): H 7.854 7.854 7.889 -0.035 RESID 87 (E): N 117.855 117.855 117.503 0.352 RESID 87 (E): HA 4.202 4.202 4.304 -0.102 RESID 87 (E): C 175.578 175.578 177.969 -2.391 RESID 87 (E): CA 56.448 56.448 57.977 -1.529 RESID 87 (E): CB 29.631 29.631 29.277 0.354 RESID 87 (E): H 8.092 8.092 8.093 -0.001 RESID 88 (L): N 120.769 120.769 121.249 -0.480 RESID 88 (L): HA 4.305 4.305 4.115 0.190 RESID 88 (L): C 176.254 176.254 178.288 -2.034 RESID 88 (L): CA 55.268 55.268 57.719 -2.451 RESID 88 (L): CB 42.121 42.121 42.510 -0.389 RESID 88 (L): H 8.094 8.094 7.588 0.506 RESID 89 (V): N 116.879 116.879 116.448 0.431 RESID 89 (V): HA 4.170 4.170 3.912 0.258 RESID 89 (V): C 175.075 175.075 176.170 -1.095 RESID 89 (V): CA 61.217 61.217 64.039 -2.822 RESID 89 (V): CB 32.773 32.773 32.312 0.461 RESID 89 (V): H 7.683 7.683 7.478 0.205 RESID 90 (E): N 123.265 123.265 118.164 5.101 RESID 90 (E): HA 4.297 4.297 4.044 0.253 RESID 90 (E): C 176.071 176.071 176.313 -0.242 RESID 90 (E): CA 56.148 56.148 56.974 -0.826 RESID 90 (E): CB 29.781 29.781 28.528 1.253 RESID 90 (E): H 8.401 8.401 7.836 0.565 RESID 91 (G): N 110.143 110.143 106.430 3.713 RESID 91 (G): C 172.991 172.991 174.218 -1.227 RESID 91 (G): CA 44.869 44.869 45.091 -0.222 RESID 91 (G): H 8.328 8.328 8.409 -0.081 N HA C CA CB H RESID 41 (C): 1.181 -0.039 -0.972 -0.391 -2.757 0.765 RESID 42 (K): 3.917 0.290 -0.071 -1.793 2.400 -0.047 RESID 43 (I): 0.460 0.038 ----- 0.542 0.600 0.100 RESID 44 (P): ----- -0.133 -0.016 0.338 -0.725 ----- RESID 45 (S): 2.136 -0.151 -1.481 -0.980 -0.860 -0.017 RESID 46 (I): -0.763 0.203 -1.989 -1.475 0.440 0.160 RESID 47 (A): 3.433 -0.366 -1.770 -0.746 0.107 0.009 RESID 48 (T): -3.533 0.069 -1.421 -2.831 -0.214 0.152 RESID 49 (G): -0.578 ----- -2.349 -1.120 ----- 0.434 RESID 50 (M): -0.895 -0.051 -1.699 0.088 0.451 0.558 RESID 51 (V): -1.028 -0.091 -1.265 0.723 0.277 0.142 RESID 52 (G): -1.146 ----- -1.964 -0.336 ----- -0.059 RESID 53 (A): -2.596 -0.277 -1.852 0.376 -0.460 0.317 RESID 54 (L): -3.461 0.109 -1.664 -0.875 -0.944 -0.238 RESID 55 (L): -0.470 0.021 -1.502 -0.046 -0.138 0.229 RESID 56 (L): -2.217 0.019 -1.316 -0.798 -0.704 0.330 RESID 57 (L): -0.142 0.022 -1.582 -0.134 -0.369 0.013 RESID 58 (L): -1.396 0.092 -1.681 -0.376 -0.658 0.588 RESID 59 (V): -0.723 -0.087 -0.877 -0.471 -0.744 -0.009 RESID 60 (V): -0.980 -0.007 -1.357 -0.125 0.012 -0.203 RESID 61 (A): -0.045 -0.145 -1.428 0.141 -0.762 0.364 RESID 62 (L): -2.682 0.065 -0.751 -0.016 -0.477 0.497 RESID 63 (G): -0.353 ----- -1.930 -0.105 ----- 0.135 RESID 64 (I): -0.371 -0.071 -0.230 0.607 -0.624 0.790 RESID 65 (G): -1.224 ----- -1.537 0.336 ----- 0.544 RESID 66 (L): -0.284 0.015 0.266 0.161 -0.663 0.355 RESID 67 (F): 1.329 -0.176 -0.055 0.276 -1.176 0.844 RESID 68 (M): 0.768 -0.286 -0.692 0.749 1.117 0.015 RESID 69 (R): 0.169 0.007 0.054 -0.925 -0.593 0.282 RESID 70 (R): 0.716 -0.268 -2.298 -0.489 -1.742 0.444 RESID 71 (R): -3.244 0.113 -3.487 -3.106 0.017 -0.185 RESID 72 (H): -0.219 0.011 -1.951 -2.602 -2.267 0.359 RESID 73 (I): 1.829 0.141 -1.967 -0.480 0.519 0.565 RESID 74 (V): 0.393 0.257 -1.420 -1.117 0.355 0.555 RESID 75 (R): 0.312 0.382 -1.570 -1.545 1.042 -0.271 RESID 76 (K): -2.914 0.017 -1.457 -0.433 -0.024 0.096 RESID 77 (R): -1.072 0.140 -1.482 -1.719 0.313 0.126 RESID 78 (T): -0.468 0.008 3.745 -1.962 -0.057 -0.174 RESID 79 (L): -2.329 -0.048 -1.739 -1.042 -0.497 0.164 RESID 80 (R): -1.837 -0.217 -1.764 0.156 -0.242 0.445 RESID 81 (R): -1.510 -0.047 -1.170 -0.079 -0.595 -0.214 RESID 82 (L): -0.996 0.136 -1.505 -0.952 -0.085 -0.418 RESID 83 (L): -2.367 0.255 -1.547 -1.703 -0.002 0.258 RESID 84 (Q): -0.147 0.028 -2.184 -1.771 0.636 0.383 RESID 85 (E): -0.122 0.143 -2.711 -2.084 -0.791 0.671 RESID 86 (R): 0.454 0.158 -3.950 -2.509 -0.446 -0.035 RESID 87 (E): 0.352 -0.102 -2.391 -1.529 0.354 -0.001 RESID 88 (L): -0.480 0.190 -2.034 -2.451 -0.389 0.506 RESID 89 (V): 0.431 0.258 -1.095 -2.822 0.461 0.205 RESID 90 (E): 5.101 0.253 -0.242 -0.826 1.253 0.565 RESID 91 (G): 3.713 ----- -1.227 -0.222 ----- -0.081 DATA CS_STAT_INFO N RMS: 1.851 ppm Count: 50 Average Difference: 0.318 +/- 1.842 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 57 Average Difference: -0.045 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 1.738 ppm Count: 51 Average Difference: 1.350 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 52 Average Difference: 0.793 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 47 Average Difference: 0.190 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 50 Average Difference: -0.220 +/- 0.304 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.815 -0.296 RESID 40 (S): C 173.575 173.575 174.990 -1.415 RESID 40 (S): CA 57.827 57.827 57.847 -0.020 RESID 40 (S): CB 63.565 63.565 66.270 -2.705 RESID 41 (C): N 121.304 121.304 120.460 0.844 RESID 41 (C): HA 4.515 4.515 4.308 0.207 RESID 41 (C): C 173.381 173.381 174.613 -1.232 RESID 41 (C): CA 57.990 57.990 59.930 -1.940 RESID 41 (C): CB 27.624 27.624 28.191 -0.567 RESID 41 (C): H 8.537 8.537 8.675 -0.138 RESID 42 (K): N 124.412 124.412 119.987 4.425 RESID 42 (K): HA 4.331 4.331 4.466 -0.135 RESID 42 (K): C 174.995 174.995 174.979 0.016 RESID 42 (K): CA 55.674 55.674 55.672 0.002 RESID 42 (K): CB 32.667 32.667 33.215 -0.548 RESID 42 (K): H 8.523 8.523 7.521 1.002 RESID 43 (I): N 121.536 121.536 124.754 -3.218 RESID 43 (I): HA 4.315 4.315 4.382 -0.067 RESID 43 (I): CA 58.346 58.346 59.375 -1.029 RESID 43 (I): CB 37.839 37.839 37.596 0.243 RESID 43 (I): H 8.068 8.068 8.437 -0.369 RESID 44 (P): HA 4.476 4.476 4.584 -0.108 RESID 44 (P): C 175.819 175.819 175.981 -0.162 RESID 44 (P): CA 62.849 62.849 62.569 0.280 RESID 44 (P): CB 31.778 31.778 32.756 -0.978 RESID 45 (S): N 115.182 115.182 112.615 2.567 RESID 45 (S): HA 4.375 4.375 4.533 -0.158 RESID 45 (S): C 174.800 174.800 176.081 -1.281 RESID 45 (S): CA 58.883 58.883 59.503 -0.620 RESID 45 (S): CB 63.066 63.066 63.624 -0.558 RESID 45 (S): H 8.273 8.273 8.228 0.045 RESID 46 (I): N 120.326 120.326 120.577 -0.251 RESID 46 (I): HA 4.109 4.109 3.960 0.149 RESID 46 (I): C 174.926 174.926 176.294 -1.368 RESID 46 (I): CA 61.639 61.639 62.854 -1.215 RESID 46 (I): CB 38.101 38.101 37.891 0.210 RESID 46 (I): H 8.160 8.160 7.982 0.178 RESID 47 (A): N 123.385 123.385 119.586 3.799 RESID 47 (A): HA 4.253 4.253 4.687 -0.434 RESID 47 (A): C 176.666 176.666 178.472 -1.806 RESID 47 (A): CA 52.860 52.860 53.314 -0.454 RESID 47 (A): CB 18.600 18.600 18.465 0.135 RESID 47 (A): H 8.081 8.081 8.039 0.042 RESID 48 (T): N 111.397 111.397 114.912 -3.515 RESID 48 (T): HA 4.022 4.022 3.958 0.064 RESID 48 (T): C 175.201 175.201 176.596 -1.395 RESID 48 (T): CA 63.783 63.783 66.732 -2.949 RESID 48 (T): CB 68.435 68.435 68.678 -0.243 RESID 48 (T): H 7.774 7.774 7.626 0.148 RESID 49 (G): N 108.834 108.834 109.566 -0.732 RESID 49 (G): C 173.850 173.850 176.159 -2.309 RESID 49 (G): CA 46.181 46.181 47.457 -1.276 RESID 49 (G): H 8.451 8.451 8.248 0.203 RESID 50 (M): N 119.573 119.573 120.261 -0.688 RESID 50 (M): HA 4.183 4.183 4.206 -0.023 RESID 50 (M): C 176.826 176.826 178.651 -1.825 RESID 50 (M): CA 58.019 58.019 56.715 1.304 RESID 50 (M): CB 32.346 32.346 31.439 0.907 RESID 50 (M): H 8.381 8.381 7.816 0.565 RESID 51 (V): N 117.883 117.883 119.416 -1.533 RESID 51 (V): HA 3.562 3.562 3.554 0.008 RESID 51 (V): C 176.895 176.895 177.931 -1.036 RESID 51 (V): CA 66.560 66.560 67.804 -1.244 RESID 51 (V): CB 30.602 30.602 31.123 -0.521 RESID 51 (V): H 8.049 8.049 7.944 0.105 RESID 52 (G): N 105.810 105.810 106.162 -0.352 RESID 52 (G): C 173.610 173.610 175.491 -1.881 RESID 52 (G): CA 47.209 47.209 47.483 -0.274 RESID 52 (G): H 8.153 8.153 8.124 0.029 RESID 53 (A): N 121.783 121.783 124.542 -2.759 RESID 53 (A): HA 3.939 3.939 4.185 -0.246 RESID 53 (A): C 177.811 177.811 179.679 -1.868 RESID 53 (A): CA 54.878 54.878 54.598 0.280 RESID 53 (A): CB 17.801 17.801 18.232 -0.431 RESID 53 (A): H 8.028 8.028 7.701 0.327 RESID 54 (L): N 116.652 116.652 120.071 -3.419 RESID 54 (L): HA 3.976 3.976 3.882 0.094 RESID 54 (L): C 177.570 177.570 179.222 -1.652 RESID 54 (L): CA 57.491 57.491 58.068 -0.577 RESID 54 (L): CB 41.040 41.040 41.867 -0.827 RESID 54 (L): H 7.949 7.949 8.298 -0.349 RESID 55 (L): N 117.915 117.915 118.315 -0.400 RESID 55 (L): HA 3.973 3.973 3.947 0.026 RESID 55 (L): C 177.559 177.559 179.105 -1.546 RESID 55 (L): CA 57.607 57.607 57.629 -0.022 RESID 55 (L): CB 41.063 41.063 41.217 -0.154 RESID 55 (L): H 8.214 8.214 7.952 0.262 RESID 56 (L): N 118.132 118.132 120.350 -2.218 RESID 56 (L): HA 3.926 3.926 3.900 0.026 RESID 56 (L): C 177.479 177.479 178.797 -1.318 RESID 56 (L): CA 57.796 57.796 58.621 -0.825 RESID 56 (L): CB 41.008 41.008 41.749 -0.741 RESID 56 (L): H 8.058 8.058 7.817 0.241 RESID 57 (L): N 118.105 118.105 118.302 -0.197 RESID 57 (L): HA 3.855 3.855 3.824 0.031 RESID 57 (L): C 177.536 177.536 179.114 -1.578 RESID 57 (L): CA 57.934 57.934 58.055 -0.121 RESID 57 (L): CB 40.994 40.994 41.368 -0.374 RESID 57 (L): H 8.111 8.111 8.176 -0.065 RESID 58 (L): N 118.189 118.189 119.537 -1.348 RESID 58 (L): HA 3.951 3.951 3.858 0.093 RESID 58 (L): C 177.593 177.593 179.247 -1.654 RESID 58 (L): CA 57.717 57.717 58.144 -0.427 RESID 58 (L): CB 41.086 41.086 41.776 -0.690 RESID 58 (L): H 8.194 8.194 7.611 0.583 RESID 59 (V): N 117.975 117.975 118.605 -0.630 RESID 59 (V): HA 3.518 3.518 3.572 -0.054 RESID 59 (V): C 177.055 177.055 177.966 -0.911 RESID 59 (V): CA 66.734 66.734 66.913 -0.179 RESID 59 (V): CB 30.673 30.673 31.493 -0.820 RESID 59 (V): H 8.195 8.195 8.109 0.086 RESID 60 (V): N 119.320 119.320 120.425 -1.105 RESID 60 (V): HA 3.516 3.516 3.520 -0.004 RESID 60 (V): C 176.712 176.712 178.039 -1.327 RESID 60 (V): CA 66.691 66.691 66.805 -0.114 RESID 60 (V): CB 30.615 30.615 30.650 -0.035 RESID 60 (V): H 8.294 8.294 8.545 -0.251 RESID 61 (A): N 121.465 121.465 121.445 0.020 RESID 61 (A): HA 3.903 3.903 4.031 -0.128 RESID 61 (A): C 178.692 178.692 180.086 -1.394 RESID 61 (A): CA 55.266 55.266 55.105 0.161 RESID 61 (A): CB 17.507 17.507 18.265 -0.758 RESID 61 (A): H 8.645 8.645 8.232 0.413 RESID 62 (L): N 117.067 117.067 119.742 -2.675 RESID 62 (L): HA 3.990 3.990 3.908 0.082 RESID 62 (L): C 178.280 178.280 179.017 -0.737 RESID 62 (L): CA 57.597 57.597 57.679 -0.083 RESID 62 (L): CB 41.239 41.239 41.736 -0.497 RESID 62 (L): H 8.513 8.513 7.884 0.629 RESID 63 (G): N 106.939 106.939 107.306 -0.367 RESID 63 (G): C 174.514 174.514 176.395 -1.881 RESID 63 (G): CA 47.296 47.296 47.384 -0.088 RESID 63 (G): H 8.711 8.711 8.573 0.138 RESID 64 (I): N 121.545 121.545 121.849 -0.304 RESID 64 (I): HA 3.716 3.716 3.752 -0.036 RESID 64 (I): C 177.845 177.845 178.063 -0.218 RESID 64 (I): CA 65.205 65.205 64.583 0.622 RESID 64 (I): CB 37.110 37.110 37.686 -0.576 RESID 64 (I): H 8.806 8.806 7.979 0.827 RESID 65 (G): N 107.883 107.883 109.111 -1.228 RESID 65 (G): C 174.617 174.617 176.093 -1.476 RESID 65 (G): CA 47.525 47.525 47.158 0.367 RESID 65 (G): H 8.766 8.766 8.201 0.565 RESID 66 (L): N 121.308 121.308 121.855 -0.547 RESID 66 (L): HA 4.059 4.059 4.000 0.059 RESID 66 (L): C 178.406 178.406 178.763 -0.357 RESID 66 (L): CA 57.620 57.620 57.317 0.303 RESID 66 (L): CB 41.391 41.391 42.026 -0.635 RESID 66 (L): H 8.770 8.770 8.506 0.264 RESID 67 (F): N 119.725 119.725 119.500 0.225 RESID 67 (F): HA 4.137 4.137 4.236 -0.099 RESID 67 (F): C 176.929 176.929 177.719 -0.790 RESID 67 (F): CA 61.254 61.254 61.280 -0.026 RESID 67 (F): CB 39.058 39.058 39.730 -0.672 RESID 67 (F): H 8.451 8.451 7.691 0.760 RESID 68 (M): N 116.512 116.512 117.359 -0.847 RESID 68 (M): HA 4.066 4.066 4.186 -0.120 RESID 68 (M): C 177.833 177.833 178.558 -0.725 RESID 68 (M): CA 57.873 57.873 56.995 0.878 RESID 68 (M): CB 32.595 32.595 31.393 1.202 RESID 68 (M): H 8.712 8.712 8.647 0.065 RESID 69 (R): N 118.468 118.468 119.922 -1.454 RESID 69 (R): HA 4.224 4.224 3.875 0.349 RESID 69 (R): C 177.261 177.261 178.221 -0.960 RESID 69 (R): CA 57.178 57.178 59.839 -2.661 RESID 69 (R): CB 29.641 29.641 29.704 -0.063 RESID 69 (R): H 8.068 8.068 7.993 0.075 RESID 70 (R): N 118.576 118.576 117.915 0.661 RESID 70 (R): HA 4.167 4.167 4.014 0.153 RESID 70 (R): C 176.128 176.128 178.967 -2.839 RESID 70 (R): CA 56.554 56.554 58.914 -2.360 RESID 70 (R): CB 29.594 29.594 29.614 -0.020 RESID 70 (R): H 8.064 8.064 7.479 0.585 RESID 71 (R): N 116.986 116.986 117.953 -0.967 RESID 71 (R): HA 4.123 4.123 4.244 -0.121 RESID 71 (R): C 175.029 175.029 178.722 -3.693 RESID 71 (R): CA 55.413 55.413 58.975 -3.562 RESID 71 (R): CB 29.588 29.588 30.333 -0.745 RESID 71 (R): H 7.783 7.783 7.761 0.022 RESID 72 (H): N 116.358 116.358 118.726 -2.368 RESID 72 (H): HA 4.487 4.487 4.414 0.073 RESID 72 (H): C 174.045 174.045 176.663 -2.618 RESID 72 (H): CA 55.467 55.467 57.988 -2.521 RESID 72 (H): CB 27.859 27.859 28.811 -0.952 RESID 72 (H): H 7.936 7.936 7.503 0.433 RESID 73 (I): N 118.896 118.896 118.106 0.790 RESID 73 (I): HA 4.089 4.089 3.843 0.246 RESID 73 (I): C 174.834 174.834 176.805 -1.971 RESID 73 (I): CA 61.309 61.309 62.722 -1.413 RESID 73 (I): CB 38.189 38.189 36.811 1.378 RESID 73 (I): H 8.026 8.026 7.614 0.412 RESID 74 (V): N 120.581 120.581 119.253 1.328 RESID 74 (V): HA 4.154 4.154 3.924 0.230 RESID 74 (V): C 174.457 174.457 176.032 -1.575 RESID 74 (V): CA 61.232 61.232 62.652 -1.420 RESID 74 (V): CB 32.306 32.306 32.108 0.198 RESID 74 (V): H 7.787 7.787 7.325 0.462 RESID 75 (R): N 123.305 123.305 123.110 0.195 RESID 75 (R): HA 4.475 4.475 4.088 0.387 RESID 75 (R): C 176.277 176.277 177.920 -1.643 RESID 75 (R): CA 55.121 55.121 56.446 -1.325 RESID 75 (R): CB 30.602 30.602 29.565 1.037 RESID 75 (R): H 8.261 8.261 8.508 -0.247 RESID 76 (K): N 122.958 122.958 126.229 -3.271 RESID 76 (K): HA 4.005 4.005 3.916 0.089 RESID 76 (K): C 177.261 177.261 178.638 -1.377 RESID 76 (K): CA 58.744 58.744 59.454 -0.710 RESID 76 (K): CB 31.938 31.938 32.004 -0.066 RESID 76 (K): H 8.867 8.867 8.753 0.114 RESID 77 (R): N 118.550 118.550 120.050 -1.500 RESID 77 (R): HA 4.167 4.167 4.009 0.158 RESID 77 (R): C 176.700 176.700 178.032 -1.332 RESID 77 (R): CA 57.609 57.609 59.229 -1.620 RESID 77 (R): CB 29.917 29.917 29.582 0.335 RESID 77 (R): H 8.507 8.507 8.450 0.057 RESID 78 (T): N 115.063 115.063 115.651 -0.588 RESID 78 (T): HA 4.081 4.081 3.999 0.082 RESID 78 (T): C 180.111 180.111 176.064 4.047 RESID 78 (T): CA 63.685 63.685 66.452 -2.767 RESID 78 (T): CB 68.405 68.405 68.668 -0.263 RESID 78 (T): H 7.559 7.559 7.671 -0.112 RESID 79 (L): N 118.267 118.267 120.670 -2.403 RESID 79 (L): HA 4.051 4.051 4.056 -0.005 RESID 79 (L): C 177.330 177.330 178.848 -1.518 RESID 79 (L): CA 57.161 57.161 58.312 -1.151 RESID 79 (L): CB 40.992 40.992 41.509 -0.517 RESID 79 (L): H 8.035 8.035 7.754 0.281 RESID 80 (R): N 117.320 117.320 118.720 -1.400 RESID 80 (R): HA 3.898 3.898 4.072 -0.174 RESID 80 (R): C 177.295 177.295 179.068 -1.773 RESID 80 (R): CA 58.897 58.897 59.076 -0.179 RESID 80 (R): CB 29.419 29.419 29.988 -0.569 RESID 80 (R): H 8.260 8.260 7.634 0.626 RESID 81 (R): N 118.403 118.403 119.658 -1.255 RESID 81 (R): HA 4.160 4.160 4.158 0.002 RESID 81 (R): C 177.559 177.559 178.709 -1.150 RESID 81 (R): CA 57.896 57.896 57.980 -0.084 RESID 81 (R): CB 29.390 29.390 29.985 -0.595 RESID 81 (R): H 7.767 7.767 8.184 -0.417 RESID 82 (L): N 119.452 119.452 120.745 -1.293 RESID 82 (L): HA 4.122 4.122 3.965 0.157 RESID 82 (L): C 177.501 177.501 178.774 -1.273 RESID 82 (L): CA 57.080 57.080 58.200 -1.120 RESID 82 (L): CB 41.619 41.619 41.648 -0.028 RESID 82 (L): H 7.892 7.892 8.427 -0.535 RESID 83 (L): N 116.322 116.322 117.389 -1.067 RESID 83 (L): HA 4.132 4.132 3.896 0.236 RESID 83 (L): C 177.513 177.513 179.372 -1.859 RESID 83 (L): CA 56.148 56.148 57.623 -1.476 RESID 83 (L): CB 41.522 41.522 41.505 0.017 RESID 83 (L): H 7.785 7.785 7.583 0.202 RESID 84 (Q): N 117.962 117.962 116.762 1.200 RESID 84 (Q): HA 4.217 4.217 4.271 -0.054 RESID 84 (Q): C 176.963 176.963 177.927 -0.964 RESID 84 (Q): CA 56.883 56.883 58.033 -1.150 RESID 84 (Q): CB 28.679 28.679 28.994 -0.315 RESID 84 (Q): H 8.022 8.022 7.912 0.110 RESID 85 (E): N 119.377 119.377 119.260 0.117 RESID 85 (E): HA 4.250 4.250 4.124 0.126 RESID 85 (E): C 176.300 176.300 178.551 -2.251 RESID 85 (E): CA 56.834 56.834 58.603 -1.769 RESID 85 (E): CB 28.778 28.778 29.777 -0.999 RESID 85 (E): H 8.266 8.266 7.641 0.625 RESID 86 (R): N 118.389 118.389 117.855 0.534 RESID 86 (R): HA 4.230 4.230 4.284 -0.054 RESID 86 (R): C 175.018 175.018 176.517 -1.499 RESID 86 (R): CA 56.158 56.158 57.794 -1.636 RESID 86 (R): CB 29.596 29.596 31.379 -1.783 RESID 86 (R): H 7.854 7.854 8.032 -0.178 RESID 87 (E): N 117.855 117.855 119.537 -1.682 RESID 87 (E): HA 4.202 4.202 4.394 -0.192 RESID 87 (E): C 175.578 175.578 176.772 -1.194 RESID 87 (E): CA 56.448 56.448 55.346 1.102 RESID 87 (E): CB 29.631 29.631 30.954 -1.323 RESID 87 (E): H 8.092 8.092 7.899 0.194 RESID 88 (L): N 120.769 120.769 125.235 -4.466 RESID 88 (L): HA 4.305 4.305 4.229 0.076 RESID 88 (L): C 176.254 176.254 177.491 -1.237 RESID 88 (L): CA 55.268 55.268 56.937 -1.669 RESID 88 (L): CB 42.121 42.121 42.574 -0.453 RESID 88 (L): H 8.094 8.094 8.780 -0.686 RESID 89 (V): N 116.879 116.879 115.012 1.867 RESID 89 (V): HA 4.170 4.170 4.159 0.011 RESID 89 (V): C 175.075 175.075 175.696 -0.621 RESID 89 (V): CA 61.217 61.217 61.120 0.097 RESID 89 (V): CB 32.773 32.773 33.897 -1.124 RESID 89 (V): H 7.683 7.683 7.743 -0.060 RESID 90 (E): N 123.265 123.265 127.331 -4.066 RESID 90 (E): HA 4.297 4.297 4.366 -0.069 RESID 90 (E): C 176.071 176.071 177.299 -1.228 RESID 90 (E): CA 56.148 56.148 58.467 -2.319 RESID 90 (E): CB 29.781 29.781 29.981 -0.200 RESID 90 (E): H 8.401 8.401 8.809 -0.408 RESID 91 (G): N 110.143 110.143 102.879 7.264 RESID 91 (G): C 172.991 172.991 174.408 -1.417 RESID 91 (G): CA 44.869 44.869 45.230 -0.360 RESID 91 (G): H 8.328 8.328 8.610 -0.282 N HA C CA CB H RESID 41 (C): 0.844 0.207 -1.232 -1.940 -0.567 -0.138 RESID 42 (K): 4.425 -0.135 0.016 0.002 -0.548 1.002 RESID 43 (I): -3.218 -0.067 ----- -1.029 0.243 -0.369 RESID 44 (P): ----- -0.108 -0.162 0.280 -0.978 ----- RESID 45 (S): 2.567 -0.158 -1.281 -0.620 -0.558 0.045 RESID 46 (I): -0.251 0.149 -1.368 -1.215 0.210 0.178 RESID 47 (A): 3.799 -0.434 -1.806 -0.454 0.135 0.042 RESID 48 (T): -3.515 0.064 -1.395 -2.949 -0.243 0.148 RESID 49 (G): -0.732 ----- -2.309 -1.276 ----- 0.203 RESID 50 (M): -0.688 -0.023 -1.825 1.304 0.907 0.565 RESID 51 (V): -1.533 0.008 -1.036 -1.244 -0.521 0.105 RESID 52 (G): -0.352 ----- -1.881 -0.274 ----- 0.029 RESID 53 (A): -2.759 -0.246 -1.868 0.280 -0.431 0.327 RESID 54 (L): -3.419 0.094 -1.652 -0.577 -0.827 -0.349 RESID 55 (L): -0.400 0.026 -1.546 -0.022 -0.154 0.262 RESID 56 (L): -2.218 0.026 -1.318 -0.825 -0.741 0.241 RESID 57 (L): -0.197 0.031 -1.578 -0.121 -0.374 -0.065 RESID 58 (L): -1.348 0.093 -1.654 -0.427 -0.690 0.583 RESID 59 (V): -0.630 -0.054 -0.911 -0.179 -0.820 0.086 RESID 60 (V): -1.105 -0.004 -1.327 -0.114 -0.035 -0.251 RESID 61 (A): 0.020 -0.128 -1.394 0.161 -0.758 0.413 RESID 62 (L): -2.675 0.082 -0.737 -0.083 -0.497 0.629 RESID 63 (G): -0.367 ----- -1.881 -0.088 ----- 0.138 RESID 64 (I): -0.304 -0.036 -0.218 0.622 -0.576 0.827 RESID 65 (G): -1.228 ----- -1.476 0.367 ----- 0.565 RESID 66 (L): -0.547 0.059 -0.357 0.303 -0.635 0.264 RESID 67 (F): 0.225 -0.099 -0.790 -0.026 -0.672 0.760 RESID 68 (M): -0.847 -0.120 -0.725 0.878 1.202 0.065 RESID 69 (R): -1.454 0.349 -0.960 -2.661 -0.063 0.075 RESID 70 (R): 0.661 0.153 -2.839 -2.360 -0.020 0.585 RESID 71 (R): -0.967 -0.121 -3.693 -3.562 -0.745 0.022 RESID 72 (H): -2.368 0.073 -2.618 -2.521 -0.952 0.433 RESID 73 (I): 0.790 0.246 -1.971 -1.413 1.378 0.412 RESID 74 (V): 1.328 0.230 -1.575 -1.420 0.198 0.462 RESID 75 (R): 0.195 0.387 -1.643 -1.325 1.037 -0.247 RESID 76 (K): -3.271 0.089 -1.377 -0.710 -0.066 0.114 RESID 77 (R): -1.500 0.158 -1.332 -1.620 0.335 0.057 RESID 78 (T): -0.588 0.082 4.047 -2.767 -0.263 -0.112 RESID 79 (L): -2.403 -0.005 -1.518 -1.151 -0.517 0.281 RESID 80 (R): -1.400 -0.174 -1.773 -0.179 -0.569 0.626 RESID 81 (R): -1.255 0.002 -1.150 -0.084 -0.595 -0.417 RESID 82 (L): -1.293 0.157 -1.273 -1.120 -0.028 -0.535 RESID 83 (L): -1.067 0.236 -1.859 -1.476 0.017 0.202 RESID 84 (Q): 1.200 -0.054 -0.964 -1.150 -0.315 0.110 RESID 85 (E): 0.117 0.126 -2.251 -1.769 -0.999 0.625 RESID 86 (R): 0.534 -0.054 -1.499 -1.636 -1.783 -0.178 RESID 87 (E): -1.682 -0.192 -1.194 1.102 -1.323 0.194 RESID 88 (L): -4.466 0.076 -1.237 -1.669 -0.453 -0.686 RESID 89 (V): 1.867 0.011 -0.621 0.097 -1.124 -0.060 RESID 90 (E): -4.066 -0.069 -1.228 -2.319 -0.200 -0.408 RESID 91 (G): 7.264 ----- -1.417 -0.360 ----- -0.282 DATA CS_STAT_INFO N RMS: 2.189 ppm Count: 50 Average Difference: 0.606 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 57 Average Difference: -0.029 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 1.650 ppm Count: 51 Average Difference: 1.315 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 52 Average Difference: 0.795 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 47 Average Difference: 0.376 +/- 0.710 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 50 Average Difference: -0.152 +/- 0.368 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.695 -0.176 RESID 40 (S): C 173.575 173.575 173.236 0.339 RESID 40 (S): CA 57.827 57.827 58.021 -0.194 RESID 40 (S): CB 63.565 63.565 65.398 -1.833 RESID 41 (C): N 121.304 121.304 122.129 -0.825 RESID 41 (C): HA 4.515 4.515 4.555 -0.040 RESID 41 (C): C 173.381 173.381 173.613 -0.232 RESID 41 (C): CA 57.990 57.990 58.984 -0.994 RESID 41 (C): CB 27.624 27.624 28.390 -0.766 RESID 41 (C): H 8.537 8.537 8.553 -0.016 RESID 42 (K): N 124.412 124.412 126.876 -2.464 RESID 42 (K): HA 4.331 4.331 4.434 -0.103 RESID 42 (K): C 174.995 174.995 174.762 0.233 RESID 42 (K): CA 55.674 55.674 55.615 0.059 RESID 42 (K): CB 32.667 32.667 32.758 -0.091 RESID 42 (K): H 8.523 8.523 8.351 0.172 RESID 43 (I): N 121.536 121.536 122.538 -1.002 RESID 43 (I): HA 4.315 4.315 4.148 0.167 RESID 43 (I): CA 58.346 58.346 59.732 -1.386 RESID 43 (I): CB 37.839 37.839 36.731 1.108 RESID 43 (I): H 8.068 8.068 8.406 -0.338 RESID 44 (P): HA 4.476 4.476 4.645 -0.169 RESID 44 (P): C 175.819 175.819 175.807 0.012 RESID 44 (P): CA 62.849 62.849 62.343 0.506 RESID 44 (P): CB 31.778 31.778 33.129 -1.351 RESID 45 (S): N 115.182 115.182 112.598 2.584 RESID 45 (S): HA 4.375 4.375 4.546 -0.171 RESID 45 (S): C 174.800 174.800 176.366 -1.566 RESID 45 (S): CA 58.883 58.883 59.016 -0.133 RESID 45 (S): CB 63.066 63.066 64.079 -1.012 RESID 45 (S): H 8.273 8.273 8.149 0.124 RESID 46 (I): N 120.326 120.326 120.717 -0.391 RESID 46 (I): HA 4.109 4.109 3.912 0.197 RESID 46 (I): C 174.926 174.926 176.775 -1.849 RESID 46 (I): CA 61.639 61.639 62.980 -1.341 RESID 46 (I): CB 38.101 38.101 37.771 0.330 RESID 46 (I): H 8.160 8.160 7.972 0.188 RESID 47 (A): N 123.385 123.385 119.942 3.443 RESID 47 (A): HA 4.253 4.253 4.620 -0.367 RESID 47 (A): C 176.666 176.666 178.815 -2.149 RESID 47 (A): CA 52.860 52.860 53.778 -0.918 RESID 47 (A): CB 18.600 18.600 18.603 -0.003 RESID 47 (A): H 8.081 8.081 8.073 0.008 RESID 48 (T): N 111.397 111.397 115.284 -3.887 RESID 48 (T): HA 4.022 4.022 4.004 0.018 RESID 48 (T): C 175.201 175.201 176.493 -1.292 RESID 48 (T): CA 63.783 63.783 66.740 -2.958 RESID 48 (T): CB 68.435 68.435 68.469 -0.034 RESID 48 (T): H 7.774 7.774 7.651 0.123 RESID 49 (G): N 108.834 108.834 109.896 -1.062 RESID 49 (G): C 173.850 173.850 176.171 -2.321 RESID 49 (G): CA 46.181 46.181 47.360 -1.179 RESID 49 (G): H 8.451 8.451 8.026 0.425 RESID 50 (M): N 119.573 119.573 120.595 -1.022 RESID 50 (M): HA 4.183 4.183 4.206 -0.023 RESID 50 (M): C 176.826 176.826 178.533 -1.707 RESID 50 (M): CA 58.019 58.019 57.784 0.235 RESID 50 (M): CB 32.346 32.346 31.947 0.400 RESID 50 (M): H 8.381 8.381 7.789 0.592 RESID 51 (V): N 117.883 117.883 118.991 -1.108 RESID 51 (V): HA 3.562 3.562 3.564 -0.002 RESID 51 (V): C 176.895 176.895 177.879 -0.984 RESID 51 (V): CA 66.560 66.560 67.041 -0.481 RESID 51 (V): CB 30.602 30.602 31.037 -0.435 RESID 51 (V): H 8.049 8.049 7.902 0.147 RESID 52 (G): N 105.810 105.810 106.757 -0.947 RESID 52 (G): C 173.610 173.610 175.529 -1.919 RESID 52 (G): CA 47.209 47.209 47.507 -0.298 RESID 52 (G): H 8.153 8.153 8.199 -0.046 RESID 53 (A): N 121.783 121.783 124.364 -2.581 RESID 53 (A): HA 3.939 3.939 4.218 -0.279 RESID 53 (A): C 177.811 177.811 179.662 -1.851 RESID 53 (A): CA 54.878 54.878 54.516 0.362 RESID 53 (A): CB 17.801 17.801 18.240 -0.439 RESID 53 (A): H 8.028 8.028 7.705 0.323 RESID 54 (L): N 116.652 116.652 120.036 -3.384 RESID 54 (L): HA 3.976 3.976 3.866 0.110 RESID 54 (L): C 177.570 177.570 179.230 -1.660 RESID 54 (L): CA 57.491 57.491 58.223 -0.732 RESID 54 (L): CB 41.040 41.040 41.953 -0.912 RESID 54 (L): H 7.949 7.949 8.188 -0.239 RESID 55 (L): N 117.915 117.915 118.381 -0.466 RESID 55 (L): HA 3.973 3.973 3.954 0.019 RESID 55 (L): C 177.559 177.559 179.059 -1.500 RESID 55 (L): CA 57.607 57.607 57.654 -0.047 RESID 55 (L): CB 41.063 41.063 41.239 -0.176 RESID 55 (L): H 8.214 8.214 7.989 0.225 RESID 56 (L): N 118.132 118.132 120.332 -2.200 RESID 56 (L): HA 3.926 3.926 3.893 0.033 RESID 56 (L): C 177.479 177.479 178.791 -1.312 RESID 56 (L): CA 57.796 57.796 58.663 -0.866 RESID 56 (L): CB 41.008 41.008 41.791 -0.784 RESID 56 (L): H 8.058 8.058 7.721 0.337 RESID 57 (L): N 118.105 118.105 118.273 -0.168 RESID 57 (L): HA 3.855 3.855 3.831 0.024 RESID 57 (L): C 177.536 177.536 179.106 -1.570 RESID 57 (L): CA 57.934 57.934 58.064 -0.130 RESID 57 (L): CB 40.994 40.994 41.364 -0.370 RESID 57 (L): H 8.111 8.111 8.107 0.004 RESID 58 (L): N 118.189 118.189 119.544 -1.355 RESID 58 (L): HA 3.951 3.951 3.861 0.090 RESID 58 (L): C 177.593 177.593 179.279 -1.686 RESID 58 (L): CA 57.717 57.717 58.129 -0.412 RESID 58 (L): CB 41.086 41.086 41.717 -0.631 RESID 58 (L): H 8.194 8.194 7.678 0.516 RESID 59 (V): N 117.975 117.975 118.773 -0.798 RESID 59 (V): HA 3.518 3.518 3.555 -0.037 RESID 59 (V): C 177.055 177.055 177.955 -0.900 RESID 59 (V): CA 66.734 66.734 66.719 0.016 RESID 59 (V): CB 30.673 30.673 31.530 -0.857 RESID 59 (V): H 8.195 8.195 8.209 -0.014 RESID 60 (V): N 119.320 119.320 120.670 -1.350 RESID 60 (V): HA 3.516 3.516 3.539 -0.023 RESID 60 (V): C 176.712 176.712 177.853 -1.141 RESID 60 (V): CA 66.691 66.691 66.824 -0.133 RESID 60 (V): CB 30.615 30.615 30.719 -0.104 RESID 60 (V): H 8.294 8.294 8.511 -0.217 RESID 61 (A): N 121.465 121.465 121.010 0.455 RESID 61 (A): HA 3.903 3.903 4.056 -0.153 RESID 61 (A): C 178.692 178.692 180.066 -1.374 RESID 61 (A): CA 55.266 55.266 55.034 0.232 RESID 61 (A): CB 17.507 17.507 18.201 -0.694 RESID 61 (A): H 8.645 8.645 8.237 0.408 RESID 62 (L): N 117.067 117.067 119.750 -2.683 RESID 62 (L): HA 3.990 3.990 3.916 0.074 RESID 62 (L): C 178.280 178.280 179.021 -0.741 RESID 62 (L): CA 57.597 57.597 57.660 -0.063 RESID 62 (L): CB 41.239 41.239 41.725 -0.486 RESID 62 (L): H 8.513 8.513 8.008 0.505 RESID 63 (G): N 106.939 106.939 107.280 -0.341 RESID 63 (G): C 174.514 174.514 176.414 -1.900 RESID 63 (G): CA 47.296 47.296 47.381 -0.085 RESID 63 (G): H 8.711 8.711 8.564 0.147 RESID 64 (I): N 121.545 121.545 121.910 -0.365 RESID 64 (I): HA 3.716 3.716 3.735 -0.019 RESID 64 (I): C 177.845 177.845 178.070 -0.225 RESID 64 (I): CA 65.205 65.205 64.577 0.628 RESID 64 (I): CB 37.110 37.110 37.703 -0.593 RESID 64 (I): H 8.806 8.806 7.972 0.834 RESID 65 (G): N 107.883 107.883 109.040 -1.157 RESID 65 (G): C 174.617 174.617 176.161 -1.544 RESID 65 (G): CA 47.525 47.525 47.151 0.374 RESID 65 (G): H 8.766 8.766 8.183 0.583 RESID 66 (L): N 121.308 121.308 121.621 -0.313 RESID 66 (L): HA 4.059 4.059 4.034 0.025 RESID 66 (L): C 178.406 178.406 178.928 -0.522 RESID 66 (L): CA 57.620 57.620 57.209 0.411 RESID 66 (L): CB 41.391 41.391 41.926 -0.535 RESID 66 (L): H 8.770 8.770 8.443 0.327 RESID 67 (F): N 119.725 119.725 119.563 0.162 RESID 67 (F): HA 4.137 4.137 4.276 -0.139 RESID 67 (F): C 176.929 176.929 177.400 -0.471 RESID 67 (F): CA 61.254 61.254 61.133 0.121 RESID 67 (F): CB 39.058 39.058 39.853 -0.795 RESID 67 (F): H 8.451 8.451 7.697 0.754 RESID 68 (M): N 116.512 116.512 116.857 -0.345 RESID 68 (M): HA 4.066 4.066 4.090 -0.024 RESID 68 (M): C 177.833 177.833 178.161 -0.328 RESID 68 (M): CA 57.873 57.873 56.811 1.062 RESID 68 (M): CB 32.595 32.595 31.181 1.414 RESID 68 (M): H 8.712 8.712 8.607 0.105 RESID 69 (R): N 118.468 118.468 117.886 0.582 RESID 69 (R): HA 4.224 4.224 4.109 0.115 RESID 69 (R): C 177.261 177.261 177.077 0.184 RESID 69 (R): CA 57.178 57.178 58.203 -1.026 RESID 69 (R): CB 29.641 29.641 29.893 -0.252 RESID 69 (R): H 8.068 8.068 7.438 0.630 RESID 70 (R): N 118.576 118.576 116.029 2.547 RESID 70 (R): HA 4.167 4.167 4.388 -0.221 RESID 70 (R): C 176.128 176.128 178.450 -2.322 RESID 70 (R): CA 56.554 56.554 56.459 0.095 RESID 70 (R): CB 29.594 29.594 30.473 -0.879 RESID 70 (R): H 8.064 8.064 7.395 0.669 RESID 71 (R): N 116.986 116.986 120.155 -3.169 RESID 71 (R): HA 4.123 4.123 4.193 -0.070 RESID 71 (R): C 175.029 175.029 178.667 -3.638 RESID 71 (R): CA 55.413 55.413 58.255 -2.842 RESID 71 (R): CB 29.588 29.588 29.830 -0.242 RESID 71 (R): H 7.783 7.783 7.610 0.173 RESID 72 (H): N 116.358 116.358 117.397 -1.039 RESID 72 (H): HA 4.487 4.487 4.412 0.075 RESID 72 (H): C 174.045 174.045 176.193 -2.148 RESID 72 (H): CA 55.467 55.467 57.019 -1.552 RESID 72 (H): CB 27.859 27.859 30.071 -2.212 RESID 72 (H): H 7.936 7.936 7.728 0.208 RESID 73 (I): N 118.896 118.896 116.757 2.139 RESID 73 (I): HA 4.089 4.089 3.927 0.162 RESID 73 (I): C 174.834 174.834 176.464 -1.630 RESID 73 (I): CA 61.309 61.309 61.701 -0.392 RESID 73 (I): CB 38.189 38.189 36.795 1.394 RESID 73 (I): H 8.026 8.026 7.265 0.761 RESID 74 (V): N 120.581 120.581 119.225 1.356 RESID 74 (V): HA 4.154 4.154 3.897 0.257 RESID 74 (V): C 174.457 174.457 175.570 -1.113 RESID 74 (V): CA 61.232 61.232 62.567 -1.335 RESID 74 (V): CB 32.306 32.306 32.429 -0.123 RESID 74 (V): H 7.787 7.787 7.242 0.545 RESID 75 (R): N 123.305 123.305 123.073 0.232 RESID 75 (R): HA 4.475 4.475 4.085 0.390 RESID 75 (R): C 176.277 176.277 177.947 -1.670 RESID 75 (R): CA 55.121 55.121 56.529 -1.408 RESID 75 (R): CB 30.602 30.602 29.617 0.985 RESID 75 (R): H 8.261 8.261 8.463 -0.202 RESID 76 (K): N 122.958 122.958 126.497 -3.539 RESID 76 (K): HA 4.005 4.005 3.964 0.041 RESID 76 (K): C 177.261 177.261 178.697 -1.436 RESID 76 (K): CA 58.744 58.744 59.037 -0.293 RESID 76 (K): CB 31.938 31.938 32.048 -0.110 RESID 76 (K): H 8.867 8.867 8.803 0.064 RESID 77 (R): N 118.550 118.550 119.532 -0.982 RESID 77 (R): HA 4.167 4.167 4.063 0.104 RESID 77 (R): C 176.700 176.700 178.116 -1.416 RESID 77 (R): CA 57.609 57.609 59.212 -1.603 RESID 77 (R): CB 29.917 29.917 29.640 0.277 RESID 77 (R): H 8.507 8.507 8.344 0.163 RESID 78 (T): N 115.063 115.063 115.833 -0.770 RESID 78 (T): HA 4.081 4.081 4.041 0.040 RESID 78 (T): C 180.111 180.111 176.395 3.716 RESID 78 (T): CA 63.685 63.685 66.610 -2.925 RESID 78 (T): CB 68.405 68.405 68.627 -0.222 RESID 78 (T): H 7.559 7.559 7.844 -0.285 RESID 79 (L): N 118.267 118.267 119.874 -1.607 RESID 79 (L): HA 4.051 4.051 4.199 -0.148 RESID 79 (L): C 177.330 177.330 178.979 -1.649 RESID 79 (L): CA 57.161 57.161 57.763 -0.602 RESID 79 (L): CB 40.992 40.992 41.013 -0.021 RESID 79 (L): H 8.035 8.035 7.865 0.170 RESID 80 (R): N 117.320 117.320 119.721 -2.401 RESID 80 (R): HA 3.898 3.898 4.077 -0.179 RESID 80 (R): C 177.295 177.295 179.063 -1.768 RESID 80 (R): CA 58.897 58.897 58.955 -0.058 RESID 80 (R): CB 29.419 29.419 29.817 -0.398 RESID 80 (R): H 8.260 8.260 7.838 0.422 RESID 81 (R): N 118.403 118.403 119.100 -0.697 RESID 81 (R): HA 4.160 4.160 4.183 -0.023 RESID 81 (R): C 177.559 177.559 178.701 -1.142 RESID 81 (R): CA 57.896 57.896 57.827 0.069 RESID 81 (R): CB 29.390 29.390 29.903 -0.513 RESID 81 (R): H 7.767 7.767 8.028 -0.261 RESID 82 (L): N 119.452 119.452 120.376 -0.924 RESID 82 (L): HA 4.122 4.122 4.093 0.029 RESID 82 (L): C 177.501 177.501 179.381 -1.880 RESID 82 (L): CA 57.080 57.080 57.853 -0.773 RESID 82 (L): CB 41.619 41.619 41.795 -0.176 RESID 82 (L): H 7.892 7.892 8.292 -0.400 RESID 83 (L): N 116.322 116.322 118.999 -2.677 RESID 83 (L): HA 4.132 4.132 3.887 0.245 RESID 83 (L): C 177.513 177.513 178.899 -1.386 RESID 83 (L): CA 56.148 56.148 57.922 -1.774 RESID 83 (L): CB 41.522 41.522 41.513 0.009 RESID 83 (L): H 7.785 7.785 8.004 -0.219 RESID 84 (Q): N 117.962 117.962 118.310 -0.348 RESID 84 (Q): HA 4.217 4.217 3.867 0.350 RESID 84 (Q): C 176.963 176.963 177.920 -0.957 RESID 84 (Q): CA 56.883 56.883 58.937 -2.054 RESID 84 (Q): CB 28.679 28.679 28.563 0.116 RESID 84 (Q): H 8.022 8.022 7.644 0.378 RESID 85 (E): N 119.377 119.377 116.500 2.877 RESID 85 (E): HA 4.250 4.250 4.176 0.074 RESID 85 (E): C 176.300 176.300 178.399 -2.099 RESID 85 (E): CA 56.834 56.834 58.297 -1.463 RESID 85 (E): CB 28.778 28.778 29.748 -0.970 RESID 85 (E): H 8.266 8.266 7.476 0.790 RESID 86 (R): N 118.389 118.389 118.501 -0.112 RESID 86 (R): HA 4.230 4.230 4.112 0.118 RESID 86 (R): C 175.018 175.018 177.593 -2.575 RESID 86 (R): CA 56.158 56.158 57.765 -1.607 RESID 86 (R): CB 29.596 29.596 30.486 -0.890 RESID 86 (R): H 7.854 7.854 7.671 0.183 RESID 87 (E): N 117.855 117.855 117.846 0.009 RESID 87 (E): HA 4.202 4.202 4.269 -0.067 RESID 87 (E): C 175.578 175.578 176.108 -0.530 RESID 87 (E): CA 56.448 56.448 56.082 0.366 RESID 87 (E): CB 29.631 29.631 30.264 -0.633 RESID 87 (E): H 8.092 8.092 8.177 -0.085 RESID 88 (L): N 120.769 120.769 119.717 1.052 RESID 88 (L): HA 4.305 4.305 4.535 -0.230 RESID 88 (L): C 176.254 176.254 177.321 -1.067 RESID 88 (L): CA 55.268 55.268 55.773 -0.505 RESID 88 (L): CB 42.121 42.121 42.941 -0.820 RESID 88 (L): H 8.094 8.094 8.464 -0.370 RESID 89 (V): N 116.879 116.879 119.708 -2.829 RESID 89 (V): HA 4.170 4.170 4.271 -0.101 RESID 89 (V): C 175.075 175.075 174.925 0.150 RESID 89 (V): CA 61.217 61.217 61.477 -0.261 RESID 89 (V): CB 32.773 32.773 32.959 -0.186 RESID 89 (V): H 7.683 7.683 7.773 -0.090 RESID 90 (E): N 123.265 123.265 127.095 -3.830 RESID 90 (E): HA 4.297 4.297 4.445 -0.148 RESID 90 (E): C 176.071 176.071 177.016 -0.945 RESID 90 (E): CA 56.148 56.148 56.207 -0.059 RESID 90 (E): CB 29.781 29.781 30.423 -0.642 RESID 90 (E): H 8.401 8.401 8.531 -0.130 RESID 91 (G): N 110.143 110.143 110.954 -0.811 RESID 91 (G): C 172.991 172.991 173.933 -0.942 RESID 91 (G): CA 44.869 44.869 44.494 0.375 RESID 91 (G): H 8.328 8.328 8.488 -0.160 N HA C CA CB H RESID 41 (C): -0.825 -0.040 -0.232 -0.994 -0.766 -0.016 RESID 42 (K): -2.464 -0.103 0.233 0.059 -0.091 0.172 RESID 43 (I): -1.002 0.167 ----- -1.386 1.108 -0.338 RESID 44 (P): ----- -0.169 0.012 0.506 -1.351 ----- RESID 45 (S): 2.584 -0.171 -1.566 -0.133 -1.012 0.124 RESID 46 (I): -0.391 0.197 -1.849 -1.341 0.330 0.188 RESID 47 (A): 3.443 -0.367 -2.149 -0.918 -0.003 0.008 RESID 48 (T): -3.887 0.018 -1.292 -2.958 -0.034 0.123 RESID 49 (G): -1.062 ----- -2.321 -1.179 ----- 0.425 RESID 50 (M): -1.022 -0.023 -1.707 0.235 0.400 0.592 RESID 51 (V): -1.108 -0.002 -0.984 -0.481 -0.435 0.147 RESID 52 (G): -0.947 ----- -1.919 -0.298 ----- -0.046 RESID 53 (A): -2.581 -0.279 -1.851 0.362 -0.439 0.323 RESID 54 (L): -3.384 0.110 -1.660 -0.732 -0.912 -0.239 RESID 55 (L): -0.466 0.019 -1.500 -0.047 -0.176 0.225 RESID 56 (L): -2.200 0.033 -1.312 -0.866 -0.784 0.337 RESID 57 (L): -0.168 0.024 -1.570 -0.130 -0.370 0.004 RESID 58 (L): -1.355 0.090 -1.686 -0.412 -0.631 0.516 RESID 59 (V): -0.798 -0.037 -0.900 0.016 -0.857 -0.014 RESID 60 (V): -1.350 -0.023 -1.141 -0.133 -0.104 -0.217 RESID 61 (A): 0.455 -0.153 -1.374 0.232 -0.694 0.408 RESID 62 (L): -2.683 0.074 -0.741 -0.063 -0.486 0.505 RESID 63 (G): -0.341 ----- -1.900 -0.085 ----- 0.147 RESID 64 (I): -0.365 -0.019 -0.225 0.628 -0.593 0.834 RESID 65 (G): -1.157 ----- -1.544 0.374 ----- 0.583 RESID 66 (L): -0.313 0.025 -0.522 0.411 -0.535 0.327 RESID 67 (F): 0.162 -0.139 -0.471 0.121 -0.795 0.754 RESID 68 (M): -0.345 -0.024 -0.328 1.062 1.414 0.105 RESID 69 (R): 0.582 0.115 0.184 -1.026 -0.252 0.630 RESID 70 (R): 2.547 -0.221 -2.322 0.095 -0.879 0.669 RESID 71 (R): -3.169 -0.070 -3.638 -2.842 -0.242 0.173 RESID 72 (H): -1.039 0.075 -2.148 -1.552 -2.212 0.208 RESID 73 (I): 2.139 0.162 -1.630 -0.392 1.394 0.761 RESID 74 (V): 1.356 0.257 -1.113 -1.335 -0.123 0.545 RESID 75 (R): 0.232 0.390 -1.670 -1.408 0.985 -0.202 RESID 76 (K): -3.539 0.041 -1.436 -0.293 -0.110 0.064 RESID 77 (R): -0.982 0.104 -1.416 -1.603 0.277 0.163 RESID 78 (T): -0.770 0.040 3.716 -2.925 -0.222 -0.285 RESID 79 (L): -1.607 -0.148 -1.649 -0.602 -0.021 0.170 RESID 80 (R): -2.401 -0.179 -1.768 -0.058 -0.398 0.422 RESID 81 (R): -0.697 -0.023 -1.142 0.069 -0.513 -0.261 RESID 82 (L): -0.924 0.029 -1.880 -0.773 -0.176 -0.400 RESID 83 (L): -2.677 0.245 -1.386 -1.774 0.009 -0.219 RESID 84 (Q): -0.348 0.350 -0.957 -2.054 0.116 0.378 RESID 85 (E): 2.877 0.074 -2.099 -1.463 -0.970 0.790 RESID 86 (R): -0.112 0.118 -2.575 -1.607 -0.890 0.183 RESID 87 (E): 0.009 -0.067 -0.530 0.366 -0.633 -0.085 RESID 88 (L): 1.052 -0.230 -1.067 -0.505 -0.820 -0.370 RESID 89 (V): -2.829 -0.101 0.150 -0.261 -0.186 -0.090 RESID 90 (E): -3.830 -0.148 -0.945 -0.059 -0.642 -0.130 RESID 91 (G): -0.811 ----- -0.942 0.375 ----- -0.160 DATA CS_STAT_INFO N RMS: 1.848 ppm Count: 50 Average Difference: 0.770 +/- 1.697 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 57 Average Difference: -0.017 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 1.582 ppm Count: 51 Average Difference: 1.185 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 52 Average Difference: 0.576 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 0.772 ppm Count: 47 Average Difference: 0.344 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 50 Average Difference: -0.179 +/- 0.332 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.901 -0.382 RESID 40 (S): C 173.575 173.575 175.048 -1.473 RESID 40 (S): CA 57.827 57.827 57.430 0.397 RESID 40 (S): CB 63.565 63.565 65.235 -1.670 RESID 41 (C): N 121.304 121.304 121.578 -0.274 RESID 41 (C): HA 4.515 4.515 4.507 0.008 RESID 41 (C): C 173.381 173.381 175.038 -1.657 RESID 41 (C): CA 57.990 57.990 58.957 -0.967 RESID 41 (C): CB 27.624 27.624 28.192 -0.568 RESID 41 (C): H 8.537 8.537 8.606 -0.069 RESID 42 (K): N 124.412 124.412 120.439 3.973 RESID 42 (K): HA 4.331 4.331 4.466 -0.135 RESID 42 (K): C 174.995 174.995 175.033 -0.038 RESID 42 (K): CA 55.674 55.674 55.441 0.233 RESID 42 (K): CB 32.667 32.667 33.578 -0.911 RESID 42 (K): H 8.523 8.523 7.692 0.831 RESID 43 (I): N 121.536 121.536 125.580 -4.044 RESID 43 (I): HA 4.315 4.315 4.063 0.252 RESID 43 (I): CA 58.346 58.346 59.646 -1.300 RESID 43 (I): CB 37.839 37.839 36.482 1.357 RESID 43 (I): H 8.068 8.068 8.453 -0.385 RESID 44 (P): HA 4.476 4.476 4.624 -0.148 RESID 44 (P): C 175.819 175.819 175.816 0.003 RESID 44 (P): CA 62.849 62.849 62.306 0.543 RESID 44 (P): CB 31.778 31.778 33.104 -1.326 RESID 45 (S): N 115.182 115.182 112.544 2.638 RESID 45 (S): HA 4.375 4.375 4.543 -0.168 RESID 45 (S): C 174.800 174.800 176.263 -1.463 RESID 45 (S): CA 58.883 58.883 59.225 -0.342 RESID 45 (S): CB 63.066 63.066 64.118 -1.052 RESID 45 (S): H 8.273 8.273 8.163 0.110 RESID 46 (I): N 120.326 120.326 120.449 -0.123 RESID 46 (I): HA 4.109 4.109 3.910 0.199 RESID 46 (I): C 174.926 174.926 176.827 -1.901 RESID 46 (I): CA 61.639 61.639 63.000 -1.361 RESID 46 (I): CB 38.101 38.101 37.806 0.295 RESID 46 (I): H 8.160 8.160 7.960 0.200 RESID 47 (A): N 123.385 123.385 119.915 3.470 RESID 47 (A): HA 4.253 4.253 4.608 -0.355 RESID 47 (A): C 176.666 176.666 178.862 -2.196 RESID 47 (A): CA 52.860 52.860 54.015 -1.155 RESID 47 (A): CB 18.600 18.600 18.512 0.088 RESID 47 (A): H 8.081 8.081 8.088 -0.007 RESID 48 (T): N 111.397 111.397 115.341 -3.944 RESID 48 (T): HA 4.022 4.022 4.015 0.007 RESID 48 (T): C 175.201 175.201 176.508 -1.307 RESID 48 (T): CA 63.783 63.783 66.667 -2.884 RESID 48 (T): CB 68.435 68.435 68.382 0.052 RESID 48 (T): H 7.774 7.774 7.642 0.132 RESID 49 (G): N 108.834 108.834 109.953 -1.119 RESID 49 (G): C 173.850 173.850 176.108 -2.258 RESID 49 (G): CA 46.181 46.181 47.453 -1.272 RESID 49 (G): H 8.451 8.451 7.946 0.505 RESID 50 (M): N 119.573 119.573 120.516 -0.943 RESID 50 (M): HA 4.183 4.183 4.201 -0.018 RESID 50 (M): C 176.826 176.826 178.598 -1.772 RESID 50 (M): CA 58.019 58.019 56.725 1.294 RESID 50 (M): CB 32.346 32.346 31.454 0.892 RESID 50 (M): H 8.381 8.381 7.780 0.601 RESID 51 (V): N 117.883 117.883 119.345 -1.462 RESID 51 (V): HA 3.562 3.562 3.539 0.023 RESID 51 (V): C 176.895 176.895 177.927 -1.032 RESID 51 (V): CA 66.560 66.560 66.670 -0.110 RESID 51 (V): CB 30.602 30.602 31.054 -0.452 RESID 51 (V): H 8.049 8.049 7.956 0.093 RESID 52 (G): N 105.810 105.810 106.464 -0.654 RESID 52 (G): C 173.610 173.610 175.497 -1.887 RESID 52 (G): CA 47.209 47.209 47.480 -0.271 RESID 52 (G): H 8.153 8.153 8.161 -0.008 RESID 53 (A): N 121.783 121.783 124.501 -2.718 RESID 53 (A): HA 3.939 3.939 4.190 -0.251 RESID 53 (A): C 177.811 177.811 179.692 -1.881 RESID 53 (A): CA 54.878 54.878 54.584 0.294 RESID 53 (A): CB 17.801 17.801 18.234 -0.433 RESID 53 (A): H 8.028 8.028 7.700 0.328 RESID 54 (L): N 116.652 116.652 120.119 -3.467 RESID 54 (L): HA 3.976 3.976 3.895 0.081 RESID 54 (L): C 177.570 177.570 179.205 -1.635 RESID 54 (L): CA 57.491 57.491 58.073 -0.582 RESID 54 (L): CB 41.040 41.040 41.930 -0.890 RESID 54 (L): H 7.949 7.949 8.263 -0.314 RESID 55 (L): N 117.915 117.915 118.401 -0.486 RESID 55 (L): HA 3.973 3.973 3.956 0.017 RESID 55 (L): C 177.559 177.559 179.062 -1.503 RESID 55 (L): CA 57.607 57.607 57.658 -0.051 RESID 55 (L): CB 41.063 41.063 41.236 -0.173 RESID 55 (L): H 8.214 8.214 7.966 0.248 RESID 56 (L): N 118.132 118.132 120.362 -2.230 RESID 56 (L): HA 3.926 3.926 3.896 0.030 RESID 56 (L): C 177.479 177.479 178.798 -1.319 RESID 56 (L): CA 57.796 57.796 58.698 -0.902 RESID 56 (L): CB 41.008 41.008 41.794 -0.786 RESID 56 (L): H 8.058 8.058 7.851 0.207 RESID 57 (L): N 118.105 118.105 118.263 -0.158 RESID 57 (L): HA 3.855 3.855 3.837 0.018 RESID 57 (L): C 177.536 177.536 179.111 -1.575 RESID 57 (L): CA 57.934 57.934 58.054 -0.120 RESID 57 (L): CB 40.994 40.994 41.386 -0.392 RESID 57 (L): H 8.111 8.111 8.114 -0.003 RESID 58 (L): N 118.189 118.189 119.701 -1.512 RESID 58 (L): HA 3.951 3.951 3.877 0.074 RESID 58 (L): C 177.593 177.593 179.384 -1.791 RESID 58 (L): CA 57.717 57.717 58.023 -0.306 RESID 58 (L): CB 41.086 41.086 41.642 -0.556 RESID 58 (L): H 8.194 8.194 7.705 0.489 RESID 59 (V): N 117.975 117.975 118.565 -0.590 RESID 59 (V): HA 3.518 3.518 3.665 -0.147 RESID 59 (V): C 177.055 177.055 178.267 -1.212 RESID 59 (V): CA 66.734 66.734 66.166 0.568 RESID 59 (V): CB 30.673 30.673 30.574 0.099 RESID 59 (V): H 8.195 8.195 8.296 -0.101 RESID 60 (V): N 119.320 119.320 120.977 -1.657 RESID 60 (V): HA 3.516 3.516 3.562 -0.046 RESID 60 (V): C 176.712 176.712 178.125 -1.413 RESID 60 (V): CA 66.691 66.691 67.050 -0.359 RESID 60 (V): CB 30.615 30.615 30.439 0.176 RESID 60 (V): H 8.294 8.294 8.632 -0.338 RESID 61 (A): N 121.465 121.465 121.506 -0.041 RESID 61 (A): HA 3.903 3.903 4.051 -0.148 RESID 61 (A): C 178.692 178.692 180.130 -1.438 RESID 61 (A): CA 55.266 55.266 55.133 0.133 RESID 61 (A): CB 17.507 17.507 18.271 -0.764 RESID 61 (A): H 8.645 8.645 8.272 0.373 RESID 62 (L): N 117.067 117.067 119.733 -2.666 RESID 62 (L): HA 3.990 3.990 3.930 0.060 RESID 62 (L): C 178.280 178.280 179.033 -0.753 RESID 62 (L): CA 57.597 57.597 57.618 -0.021 RESID 62 (L): CB 41.239 41.239 41.717 -0.478 RESID 62 (L): H 8.513 8.513 8.006 0.507 RESID 63 (G): N 106.939 106.939 107.299 -0.360 RESID 63 (G): C 174.514 174.514 176.436 -1.922 RESID 63 (G): CA 47.296 47.296 47.408 -0.112 RESID 63 (G): H 8.711 8.711 8.570 0.141 RESID 64 (I): N 121.545 121.545 121.906 -0.361 RESID 64 (I): HA 3.716 3.716 3.759 -0.043 RESID 64 (I): C 177.845 177.845 178.082 -0.237 RESID 64 (I): CA 65.205 65.205 64.604 0.601 RESID 64 (I): CB 37.110 37.110 37.721 -0.611 RESID 64 (I): H 8.806 8.806 8.024 0.782 RESID 65 (G): N 107.883 107.883 109.086 -1.203 RESID 65 (G): C 174.617 174.617 176.169 -1.552 RESID 65 (G): CA 47.525 47.525 47.250 0.275 RESID 65 (G): H 8.766 8.766 8.239 0.527 RESID 66 (L): N 121.308 121.308 120.973 0.335 RESID 66 (L): HA 4.059 4.059 4.022 0.037 RESID 66 (L): C 178.406 178.406 178.097 0.309 RESID 66 (L): CA 57.620 57.620 57.184 0.437 RESID 66 (L): CB 41.391 41.391 42.012 -0.621 RESID 66 (L): H 8.770 8.770 8.345 0.425 RESID 67 (F): N 119.725 119.725 118.202 1.523 RESID 67 (F): HA 4.137 4.137 4.245 -0.108 RESID 67 (F): C 176.929 176.929 177.616 -0.687 RESID 67 (F): CA 61.254 61.254 61.001 0.253 RESID 67 (F): CB 39.058 39.058 40.203 -1.145 RESID 67 (F): H 8.451 8.451 7.621 0.830 RESID 68 (M): N 116.512 116.512 117.117 -0.605 RESID 68 (M): HA 4.066 4.066 4.120 -0.054 RESID 68 (M): C 177.833 177.833 178.138 -0.305 RESID 68 (M): CA 57.873 57.873 57.049 0.824 RESID 68 (M): CB 32.595 32.595 31.341 1.254 RESID 68 (M): H 8.712 8.712 8.720 -0.008 RESID 69 (R): N 118.468 118.468 118.193 0.275 RESID 69 (R): HA 4.224 4.224 4.264 -0.040 RESID 69 (R): C 177.261 177.261 176.875 0.386 RESID 69 (R): CA 57.178 57.178 58.021 -0.843 RESID 69 (R): CB 29.641 29.641 29.851 -0.210 RESID 69 (R): H 8.068 8.068 7.548 0.520 RESID 70 (R): N 118.576 118.576 116.558 2.018 RESID 70 (R): HA 4.167 4.167 4.160 0.007 RESID 70 (R): C 176.128 176.128 178.124 -1.996 RESID 70 (R): CA 56.554 56.554 57.887 -1.333 RESID 70 (R): CB 29.594 29.594 30.184 -0.590 RESID 70 (R): H 8.064 8.064 7.384 0.680 RESID 71 (R): N 116.986 116.986 118.279 -1.293 RESID 71 (R): HA 4.123 4.123 4.300 -0.177 RESID 71 (R): C 175.029 175.029 178.328 -3.299 RESID 71 (R): CA 55.413 55.413 58.144 -2.731 RESID 71 (R): CB 29.588 29.588 30.595 -1.007 RESID 71 (R): H 7.783 7.783 8.045 -0.262 RESID 72 (H): N 116.358 116.358 119.285 -2.927 RESID 72 (H): HA 4.487 4.487 4.302 0.185 RESID 72 (H): C 174.045 174.045 176.178 -2.133 RESID 72 (H): CA 55.467 55.467 58.084 -2.617 RESID 72 (H): CB 27.859 27.859 29.795 -1.936 RESID 72 (H): H 7.936 7.936 7.788 0.148 RESID 73 (I): N 118.896 118.896 115.863 3.033 RESID 73 (I): HA 4.089 4.089 3.904 0.185 RESID 73 (I): C 174.834 174.834 176.931 -2.097 RESID 73 (I): CA 61.309 61.309 61.892 -0.583 RESID 73 (I): CB 38.189 38.189 36.625 1.564 RESID 73 (I): H 8.026 8.026 7.937 0.089 RESID 74 (V): N 120.581 120.581 119.418 1.163 RESID 74 (V): HA 4.154 4.154 3.936 0.218 RESID 74 (V): C 174.457 174.457 175.791 -1.334 RESID 74 (V): CA 61.232 61.232 62.462 -1.230 RESID 74 (V): CB 32.306 32.306 32.125 0.181 RESID 74 (V): H 7.787 7.787 7.456 0.331 RESID 75 (R): N 123.305 123.305 123.140 0.165 RESID 75 (R): HA 4.475 4.475 4.068 0.407 RESID 75 (R): C 176.277 176.277 177.847 -1.570 RESID 75 (R): CA 55.121 55.121 56.860 -1.739 RESID 75 (R): CB 30.602 30.602 29.610 0.992 RESID 75 (R): H 8.261 8.261 8.530 -0.269 RESID 76 (K): N 122.958 122.958 125.593 -2.635 RESID 76 (K): HA 4.005 4.005 4.001 0.004 RESID 76 (K): C 177.261 177.261 178.559 -1.298 RESID 76 (K): CA 58.744 58.744 59.276 -0.532 RESID 76 (K): CB 31.938 31.938 31.910 0.028 RESID 76 (K): H 8.867 8.867 8.804 0.063 RESID 77 (R): N 118.550 118.550 119.308 -0.758 RESID 77 (R): HA 4.167 4.167 4.055 0.112 RESID 77 (R): C 176.700 176.700 178.329 -1.629 RESID 77 (R): CA 57.609 57.609 58.825 -1.216 RESID 77 (R): CB 29.917 29.917 29.230 0.687 RESID 77 (R): H 8.507 8.507 8.383 0.123 RESID 78 (T): N 115.063 115.063 115.755 -0.692 RESID 78 (T): HA 4.081 4.081 4.041 0.040 RESID 78 (T): C 180.111 180.111 176.431 3.680 RESID 78 (T): CA 63.685 63.685 66.571 -2.886 RESID 78 (T): CB 68.405 68.405 68.615 -0.210 RESID 78 (T): H 7.559 7.559 7.772 -0.213 RESID 79 (L): N 118.267 118.267 120.427 -2.160 RESID 79 (L): HA 4.051 4.051 4.050 0.001 RESID 79 (L): C 177.330 177.330 178.972 -1.642 RESID 79 (L): CA 57.161 57.161 58.389 -1.228 RESID 79 (L): CB 40.992 40.992 41.624 -0.632 RESID 79 (L): H 8.035 8.035 7.810 0.225 RESID 80 (R): N 117.320 117.320 118.427 -1.107 RESID 80 (R): HA 3.898 3.898 4.002 -0.104 RESID 80 (R): C 177.295 177.295 178.849 -1.554 RESID 80 (R): CA 58.897 58.897 59.384 -0.487 RESID 80 (R): CB 29.419 29.419 29.751 -0.332 RESID 80 (R): H 8.260 8.260 7.867 0.393 RESID 81 (R): N 118.403 118.403 119.811 -1.408 RESID 81 (R): HA 4.160 4.160 4.189 -0.029 RESID 81 (R): C 177.559 177.559 178.819 -1.260 RESID 81 (R): CA 57.896 57.896 57.888 0.008 RESID 81 (R): CB 29.390 29.390 30.057 -0.667 RESID 81 (R): H 7.767 7.767 7.793 -0.026 RESID 82 (L): N 119.452 119.452 120.607 -1.155 RESID 82 (L): HA 4.122 4.122 4.105 0.017 RESID 82 (L): C 177.501 177.501 178.927 -1.426 RESID 82 (L): CA 57.080 57.080 57.840 -0.760 RESID 82 (L): CB 41.619 41.619 41.839 -0.220 RESID 82 (L): H 7.892 7.892 8.432 -0.540 RESID 83 (L): N 116.322 116.322 119.544 -3.222 RESID 83 (L): HA 4.132 4.132 3.832 0.300 RESID 83 (L): C 177.513 177.513 178.964 -1.451 RESID 83 (L): CA 56.148 56.148 58.090 -1.942 RESID 83 (L): CB 41.522 41.522 41.513 0.009 RESID 83 (L): H 7.785 7.785 8.082 -0.297 RESID 84 (Q): N 117.962 117.962 117.878 0.084 RESID 84 (Q): HA 4.217 4.217 3.979 0.238 RESID 84 (Q): C 176.963 176.963 178.050 -1.087 RESID 84 (Q): CA 56.883 56.883 58.757 -1.874 RESID 84 (Q): CB 28.679 28.679 28.465 0.214 RESID 84 (Q): H 8.022 8.022 7.884 0.138 RESID 85 (E): N 119.377 119.377 117.796 1.581 RESID 85 (E): HA 4.250 4.250 4.133 0.117 RESID 85 (E): C 176.300 176.300 178.271 -1.971 RESID 85 (E): CA 56.834 56.834 58.036 -1.202 RESID 85 (E): CB 28.778 28.778 29.874 -1.096 RESID 85 (E): H 8.266 8.266 7.699 0.567 RESID 86 (R): N 118.389 118.389 118.444 -0.055 RESID 86 (R): HA 4.230 4.230 4.175 0.055 RESID 86 (R): C 175.018 175.018 176.856 -1.838 RESID 86 (R): CA 56.158 56.158 57.096 -0.938 RESID 86 (R): CB 29.596 29.596 30.586 -0.990 RESID 86 (R): H 7.854 7.854 7.793 0.061 RESID 87 (E): N 117.855 117.855 116.315 1.540 RESID 87 (E): HA 4.202 4.202 4.056 0.146 RESID 87 (E): C 175.578 175.578 176.121 -0.543 RESID 87 (E): CA 56.448 56.448 57.628 -1.180 RESID 87 (E): CB 29.631 29.631 28.465 1.166 RESID 87 (E): H 8.092 8.092 8.218 -0.126 RESID 88 (L): N 120.769 120.769 117.918 2.851 RESID 88 (L): HA 4.305 4.305 4.470 -0.165 RESID 88 (L): C 176.254 176.254 175.574 0.680 RESID 88 (L): CA 55.268 55.268 55.732 -0.464 RESID 88 (L): CB 42.121 42.121 43.977 -1.857 RESID 88 (L): H 8.094 8.094 8.245 -0.151 RESID 89 (V): N 116.879 116.879 119.259 -2.380 RESID 89 (V): HA 4.170 4.170 4.241 -0.071 RESID 89 (V): C 175.075 175.075 174.594 0.481 RESID 89 (V): CA 61.217 61.217 61.782 -0.565 RESID 89 (V): CB 32.773 32.773 32.108 0.665 RESID 89 (V): H 7.683 7.683 7.931 -0.248 RESID 90 (E): N 123.265 123.265 126.150 -2.885 RESID 90 (E): HA 4.297 4.297 4.570 -0.273 RESID 90 (E): C 176.071 176.071 177.072 -1.001 RESID 90 (E): CA 56.148 56.148 55.940 0.208 RESID 90 (E): CB 29.781 29.781 31.300 -1.519 RESID 90 (E): H 8.401 8.401 8.602 -0.201 RESID 91 (G): N 110.143 110.143 113.669 -3.526 RESID 91 (G): C 172.991 172.991 174.666 -1.675 RESID 91 (G): CA 44.869 44.869 44.724 0.145 RESID 91 (G): H 8.328 8.328 8.698 -0.370 N HA C CA CB H RESID 41 (C): -0.274 0.008 -1.657 -0.967 -0.568 -0.069 RESID 42 (K): 3.973 -0.135 -0.038 0.233 -0.911 0.831 RESID 43 (I): -4.044 0.252 ----- -1.300 1.357 -0.385 RESID 44 (P): ----- -0.148 0.003 0.543 -1.326 ----- RESID 45 (S): 2.638 -0.168 -1.463 -0.342 -1.052 0.110 RESID 46 (I): -0.123 0.199 -1.901 -1.361 0.295 0.200 RESID 47 (A): 3.470 -0.355 -2.196 -1.155 0.088 -0.007 RESID 48 (T): -3.944 0.007 -1.307 -2.884 0.052 0.132 RESID 49 (G): -1.119 ----- -2.258 -1.272 ----- 0.505 RESID 50 (M): -0.943 -0.018 -1.772 1.294 0.892 0.601 RESID 51 (V): -1.462 0.023 -1.032 -0.110 -0.452 0.093 RESID 52 (G): -0.654 ----- -1.887 -0.271 ----- -0.008 RESID 53 (A): -2.718 -0.251 -1.881 0.294 -0.433 0.328 RESID 54 (L): -3.467 0.081 -1.635 -0.582 -0.890 -0.314 RESID 55 (L): -0.486 0.017 -1.503 -0.051 -0.173 0.248 RESID 56 (L): -2.230 0.030 -1.319 -0.902 -0.786 0.207 RESID 57 (L): -0.158 0.018 -1.575 -0.120 -0.392 -0.003 RESID 58 (L): -1.512 0.074 -1.791 -0.306 -0.556 0.489 RESID 59 (V): -0.590 -0.147 -1.212 0.568 0.099 -0.101 RESID 60 (V): -1.657 -0.046 -1.413 -0.359 0.176 -0.338 RESID 61 (A): -0.041 -0.148 -1.438 0.133 -0.764 0.373 RESID 62 (L): -2.666 0.060 -0.753 -0.021 -0.478 0.507 RESID 63 (G): -0.360 ----- -1.922 -0.112 ----- 0.141 RESID 64 (I): -0.361 -0.043 -0.237 0.601 -0.611 0.782 RESID 65 (G): -1.203 ----- -1.552 0.275 ----- 0.527 RESID 66 (L): 0.335 0.037 0.309 0.437 -0.621 0.425 RESID 67 (F): 1.523 -0.108 -0.687 0.253 -1.145 0.830 RESID 68 (M): -0.605 -0.054 -0.305 0.824 1.254 -0.008 RESID 69 (R): 0.275 -0.040 0.386 -0.843 -0.210 0.520 RESID 70 (R): 2.018 0.007 -1.996 -1.333 -0.590 0.680 RESID 71 (R): -1.293 -0.177 -3.299 -2.731 -1.007 -0.262 RESID 72 (H): -2.927 0.185 -2.133 -2.617 -1.936 0.148 RESID 73 (I): 3.033 0.185 -2.097 -0.583 1.564 0.089 RESID 74 (V): 1.163 0.218 -1.334 -1.230 0.181 0.331 RESID 75 (R): 0.165 0.407 -1.570 -1.739 0.992 -0.269 RESID 76 (K): -2.635 0.004 -1.298 -0.532 0.028 0.063 RESID 77 (R): -0.758 0.112 -1.629 -1.216 0.687 0.123 RESID 78 (T): -0.692 0.040 3.680 -2.886 -0.210 -0.213 RESID 79 (L): -2.160 0.001 -1.642 -1.228 -0.632 0.225 RESID 80 (R): -1.107 -0.104 -1.554 -0.487 -0.332 0.393 RESID 81 (R): -1.408 -0.029 -1.260 0.008 -0.667 -0.026 RESID 82 (L): -1.155 0.017 -1.426 -0.760 -0.220 -0.540 RESID 83 (L): -3.222 0.300 -1.451 -1.942 0.009 -0.297 RESID 84 (Q): 0.084 0.238 -1.087 -1.874 0.214 0.138 RESID 85 (E): 1.581 0.117 -1.971 -1.202 -1.096 0.567 RESID 86 (R): -0.055 0.055 -1.838 -0.938 -0.990 0.061 RESID 87 (E): 1.540 0.146 -0.543 -1.180 1.166 -0.126 RESID 88 (L): 2.851 -0.165 0.680 -0.464 -1.857 -0.151 RESID 89 (V): -2.380 -0.071 0.481 -0.565 0.665 -0.248 RESID 90 (E): -2.885 -0.273 -1.001 0.208 -1.519 -0.201 RESID 91 (G): -3.526 ----- -1.675 0.145 ----- -0.370 DATA CS_STAT_INFO N RMS: 2.025 ppm Count: 50 Average Difference: 0.643 +/- 1.940 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 57 Average Difference: -0.025 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 1.591 ppm Count: 51 Average Difference: 1.205 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 52 Average Difference: 0.620 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 47 Average Difference: 0.306 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 50 Average Difference: -0.135 +/- 0.343 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.115 0.404 RESID 40 (S): C 173.575 173.575 174.373 -0.798 RESID 40 (S): CA 57.827 57.827 58.476 -0.649 RESID 40 (S): CB 63.565 63.565 62.939 0.626 RESID 41 (C): N 121.304 121.304 119.171 2.133 RESID 41 (C): HA 4.515 4.515 4.321 0.194 RESID 41 (C): C 173.381 173.381 174.662 -1.281 RESID 41 (C): CA 57.990 57.990 59.449 -1.459 RESID 41 (C): CB 27.624 27.624 27.890 -0.266 RESID 41 (C): H 8.537 8.537 8.103 0.434 RESID 42 (K): N 124.412 124.412 120.783 3.629 RESID 42 (K): HA 4.331 4.331 4.498 -0.167 RESID 42 (K): C 174.995 174.995 175.479 -0.484 RESID 42 (K): CA 55.674 55.674 55.604 0.070 RESID 42 (K): CB 32.667 32.667 32.899 -0.232 RESID 42 (K): H 8.523 8.523 7.771 0.752 RESID 43 (I): N 121.536 121.536 126.232 -4.696 RESID 43 (I): HA 4.315 4.315 4.338 -0.023 RESID 43 (I): CA 58.346 58.346 59.883 -1.538 RESID 43 (I): CB 37.839 37.839 37.580 0.259 RESID 43 (I): H 8.068 8.068 8.403 -0.335 RESID 44 (P): HA 4.476 4.476 4.588 -0.112 RESID 44 (P): C 175.819 175.819 175.942 -0.123 RESID 44 (P): CA 62.849 62.849 62.464 0.385 RESID 44 (P): CB 31.778 31.778 32.828 -1.050 RESID 45 (S): N 115.182 115.182 112.504 2.678 RESID 45 (S): HA 4.375 4.375 4.498 -0.123 RESID 45 (S): C 174.800 174.800 176.307 -1.507 RESID 45 (S): CA 58.883 58.883 58.589 0.294 RESID 45 (S): CB 63.066 63.066 63.740 -0.674 RESID 45 (S): H 8.273 8.273 8.185 0.088 RESID 46 (I): N 120.326 120.326 120.665 -0.339 RESID 46 (I): HA 4.109 4.109 3.987 0.122 RESID 46 (I): C 174.926 174.926 176.828 -1.902 RESID 46 (I): CA 61.639 61.639 62.518 -0.879 RESID 46 (I): CB 38.101 38.101 36.941 1.159 RESID 46 (I): H 8.160 8.160 8.123 0.037 RESID 47 (A): N 123.385 123.385 120.000 3.385 RESID 47 (A): HA 4.253 4.253 4.620 -0.367 RESID 47 (A): C 176.666 176.666 178.958 -2.292 RESID 47 (A): CA 52.860 52.860 53.873 -1.013 RESID 47 (A): CB 18.600 18.600 18.992 -0.392 RESID 47 (A): H 8.081 8.081 8.088 -0.006 RESID 48 (T): N 111.397 111.397 115.283 -3.886 RESID 48 (T): HA 4.022 4.022 4.004 0.018 RESID 48 (T): C 175.201 175.201 176.494 -1.293 RESID 48 (T): CA 63.783 63.783 66.744 -2.961 RESID 48 (T): CB 68.435 68.435 68.468 -0.033 RESID 48 (T): H 7.774 7.774 7.652 0.122 RESID 49 (G): N 108.834 108.834 109.900 -1.066 RESID 49 (G): C 173.850 173.850 176.167 -2.317 RESID 49 (G): CA 46.181 46.181 47.374 -1.193 RESID 49 (G): H 8.451 8.451 8.022 0.429 RESID 50 (M): N 119.573 119.573 120.449 -0.876 RESID 50 (M): HA 4.183 4.183 4.234 -0.051 RESID 50 (M): C 176.826 176.826 178.560 -1.734 RESID 50 (M): CA 58.019 58.019 57.787 0.232 RESID 50 (M): CB 32.346 32.346 31.791 0.555 RESID 50 (M): H 8.381 8.381 7.801 0.580 RESID 51 (V): N 117.883 117.883 118.945 -1.062 RESID 51 (V): HA 3.562 3.562 3.648 -0.086 RESID 51 (V): C 176.895 176.895 178.189 -1.294 RESID 51 (V): CA 66.560 66.560 66.367 0.193 RESID 51 (V): CB 30.602 30.602 30.367 0.235 RESID 51 (V): H 8.049 8.049 7.929 0.120 RESID 52 (G): N 105.810 105.810 107.054 -1.244 RESID 52 (G): C 173.610 173.610 175.584 -1.974 RESID 52 (G): CA 47.209 47.209 47.539 -0.330 RESID 52 (G): H 8.153 8.153 8.226 -0.073 RESID 53 (A): N 121.783 121.783 124.380 -2.597 RESID 53 (A): HA 3.939 3.939 4.218 -0.279 RESID 53 (A): C 177.811 177.811 179.665 -1.854 RESID 53 (A): CA 54.878 54.878 54.520 0.357 RESID 53 (A): CB 17.801 17.801 18.242 -0.441 RESID 53 (A): H 8.028 8.028 7.710 0.318 RESID 54 (L): N 116.652 116.652 120.022 -3.370 RESID 54 (L): HA 3.976 3.976 3.862 0.114 RESID 54 (L): C 177.570 177.570 179.212 -1.642 RESID 54 (L): CA 57.491 57.491 58.235 -0.744 RESID 54 (L): CB 41.040 41.040 41.956 -0.916 RESID 54 (L): H 7.949 7.949 8.198 -0.249 RESID 55 (L): N 117.915 117.915 118.387 -0.472 RESID 55 (L): HA 3.973 3.973 3.955 0.018 RESID 55 (L): C 177.559 177.559 179.059 -1.500 RESID 55 (L): CA 57.607 57.607 57.658 -0.051 RESID 55 (L): CB 41.063 41.063 41.236 -0.173 RESID 55 (L): H 8.214 8.214 7.987 0.227 RESID 56 (L): N 118.132 118.132 120.339 -2.207 RESID 56 (L): HA 3.926 3.926 3.896 0.030 RESID 56 (L): C 177.479 177.479 178.795 -1.316 RESID 56 (L): CA 57.796 57.796 58.663 -0.866 RESID 56 (L): CB 41.008 41.008 41.779 -0.771 RESID 56 (L): H 8.058 8.058 7.726 0.332 RESID 57 (L): N 118.105 118.105 118.262 -0.157 RESID 57 (L): HA 3.855 3.855 3.834 0.021 RESID 57 (L): C 177.536 177.536 179.111 -1.575 RESID 57 (L): CA 57.934 57.934 58.050 -0.116 RESID 57 (L): CB 40.994 40.994 41.384 -0.390 RESID 57 (L): H 8.111 8.111 8.096 0.015 RESID 58 (L): N 118.189 118.189 119.660 -1.471 RESID 58 (L): HA 3.951 3.951 3.877 0.074 RESID 58 (L): C 177.593 177.593 179.372 -1.779 RESID 58 (L): CA 57.717 57.717 58.079 -0.362 RESID 58 (L): CB 41.086 41.086 41.659 -0.573 RESID 58 (L): H 8.194 8.194 7.706 0.488 RESID 59 (V): N 117.975 117.975 118.542 -0.567 RESID 59 (V): HA 3.518 3.518 3.644 -0.126 RESID 59 (V): C 177.055 177.055 178.219 -1.164 RESID 59 (V): CA 66.734 66.734 66.430 0.304 RESID 59 (V): CB 30.673 30.673 30.778 -0.105 RESID 59 (V): H 8.195 8.195 8.294 -0.099 RESID 60 (V): N 119.320 119.320 120.975 -1.655 RESID 60 (V): HA 3.516 3.516 3.562 -0.046 RESID 60 (V): C 176.712 176.712 178.113 -1.401 RESID 60 (V): CA 66.691 66.691 67.088 -0.397 RESID 60 (V): CB 30.615 30.615 30.510 0.105 RESID 60 (V): H 8.294 8.294 8.646 -0.352 RESID 61 (A): N 121.465 121.465 121.495 -0.030 RESID 61 (A): HA 3.903 3.903 4.054 -0.151 RESID 61 (A): C 178.692 178.692 180.097 -1.405 RESID 61 (A): CA 55.266 55.266 55.123 0.142 RESID 61 (A): CB 17.507 17.507 18.284 -0.777 RESID 61 (A): H 8.645 8.645 8.255 0.390 RESID 62 (L): N 117.067 117.067 119.793 -2.726 RESID 62 (L): HA 3.990 3.990 3.929 0.061 RESID 62 (L): C 178.280 178.280 179.034 -0.754 RESID 62 (L): CA 57.597 57.597 57.711 -0.114 RESID 62 (L): CB 41.239 41.239 41.748 -0.509 RESID 62 (L): H 8.513 8.513 7.999 0.514 RESID 63 (G): N 106.939 106.939 107.278 -0.339 RESID 63 (G): C 174.514 174.514 176.428 -1.914 RESID 63 (G): CA 47.296 47.296 47.398 -0.102 RESID 63 (G): H 8.711 8.711 8.581 0.130 RESID 64 (I): N 121.545 121.545 121.917 -0.372 RESID 64 (I): HA 3.716 3.716 3.781 -0.065 RESID 64 (I): C 177.845 177.845 178.094 -0.249 RESID 64 (I): CA 65.205 65.205 64.614 0.591 RESID 64 (I): CB 37.110 37.110 37.742 -0.632 RESID 64 (I): H 8.806 8.806 8.025 0.781 RESID 65 (G): N 107.883 107.883 109.114 -1.231 RESID 65 (G): C 174.617 174.617 176.167 -1.550 RESID 65 (G): CA 47.525 47.525 47.271 0.254 RESID 65 (G): H 8.766 8.766 8.250 0.516 RESID 66 (L): N 121.308 121.308 121.494 -0.186 RESID 66 (L): HA 4.059 4.059 4.039 0.020 RESID 66 (L): C 178.406 178.406 178.016 0.390 RESID 66 (L): CA 57.620 57.620 57.455 0.165 RESID 66 (L): CB 41.391 41.391 42.084 -0.693 RESID 66 (L): H 8.770 8.770 8.496 0.274 RESID 67 (F): N 119.725 119.725 118.378 1.347 RESID 67 (F): HA 4.137 4.137 4.252 -0.115 RESID 67 (F): C 176.929 176.929 177.332 -0.403 RESID 67 (F): CA 61.254 61.254 61.143 0.111 RESID 67 (F): CB 39.058 39.058 39.985 -0.927 RESID 67 (F): H 8.451 8.451 7.663 0.787 RESID 68 (M): N 116.512 116.512 116.745 -0.233 RESID 68 (M): HA 4.066 4.066 4.083 -0.017 RESID 68 (M): C 177.833 177.833 178.513 -0.680 RESID 68 (M): CA 57.873 57.873 57.452 0.421 RESID 68 (M): CB 32.595 32.595 31.786 0.809 RESID 68 (M): H 8.712 8.712 8.692 0.020 RESID 69 (R): N 118.468 118.468 118.321 0.147 RESID 69 (R): HA 4.224 4.224 4.233 -0.009 RESID 69 (R): C 177.261 177.261 178.590 -1.329 RESID 69 (R): CA 57.178 57.178 58.555 -1.377 RESID 69 (R): CB 29.641 29.641 29.782 -0.141 RESID 69 (R): H 8.068 8.068 8.213 -0.145 RESID 70 (R): N 118.576 118.576 118.374 0.202 RESID 70 (R): HA 4.167 4.167 4.090 0.077 RESID 70 (R): C 176.128 176.128 177.715 -1.587 RESID 70 (R): CA 56.554 56.554 58.623 -2.069 RESID 70 (R): CB 29.594 29.594 30.035 -0.441 RESID 70 (R): H 8.064 8.064 7.405 0.659 RESID 71 (R): N 116.986 116.986 117.232 -0.246 RESID 71 (R): HA 4.123 4.123 4.369 -0.246 RESID 71 (R): C 175.029 175.029 178.554 -3.525 RESID 71 (R): CA 55.413 55.413 56.663 -1.250 RESID 71 (R): CB 29.588 29.588 30.427 -0.839 RESID 71 (R): H 7.783 7.783 7.609 0.174 RESID 72 (H): N 116.358 116.358 119.138 -2.780 RESID 72 (H): HA 4.487 4.487 4.348 0.139 RESID 72 (H): C 174.045 174.045 176.382 -2.337 RESID 72 (H): CA 55.467 55.467 58.952 -3.485 RESID 72 (H): CB 27.859 27.859 29.478 -1.619 RESID 72 (H): H 7.936 7.936 8.219 -0.283 RESID 73 (I): N 118.896 118.896 116.152 2.744 RESID 73 (I): HA 4.089 4.089 4.080 0.009 RESID 73 (I): C 174.834 174.834 176.632 -1.798 RESID 73 (I): CA 61.309 61.309 61.189 0.120 RESID 73 (I): CB 38.189 38.189 38.188 0.001 RESID 73 (I): H 8.026 8.026 7.535 0.491 RESID 74 (V): N 120.581 120.581 120.097 0.484 RESID 74 (V): HA 4.154 4.154 3.955 0.199 RESID 74 (V): C 174.457 174.457 175.437 -0.980 RESID 74 (V): CA 61.232 61.232 62.084 -0.852 RESID 74 (V): CB 32.306 32.306 32.397 -0.091 RESID 74 (V): H 7.787 7.787 7.420 0.367 RESID 75 (R): N 123.305 123.305 122.424 0.881 RESID 75 (R): HA 4.475 4.475 4.103 0.372 RESID 75 (R): C 176.277 176.277 177.887 -1.610 RESID 75 (R): CA 55.121 55.121 56.910 -1.789 RESID 75 (R): CB 30.602 30.602 29.959 0.643 RESID 75 (R): H 8.261 8.261 8.519 -0.258 RESID 76 (K): N 122.958 122.958 125.213 -2.255 RESID 76 (K): HA 4.005 4.005 4.002 0.003 RESID 76 (K): C 177.261 177.261 178.571 -1.310 RESID 76 (K): CA 58.744 58.744 59.483 -0.740 RESID 76 (K): CB 31.938 31.938 31.949 -0.011 RESID 76 (K): H 8.867 8.867 8.753 0.114 RESID 77 (R): N 118.550 118.550 118.936 -0.386 RESID 77 (R): HA 4.167 4.167 4.036 0.131 RESID 77 (R): C 176.700 176.700 178.226 -1.526 RESID 77 (R): CA 57.609 57.609 59.520 -1.911 RESID 77 (R): CB 29.917 29.917 29.909 0.008 RESID 77 (R): H 8.507 8.507 8.555 -0.048 RESID 78 (T): N 115.063 115.063 117.111 -2.048 RESID 78 (T): HA 4.081 4.081 3.929 0.152 RESID 78 (T): C 180.111 180.111 176.536 3.575 RESID 78 (T): CA 63.685 63.685 66.305 -2.620 RESID 78 (T): CB 68.405 68.405 68.407 -0.002 RESID 78 (T): H 7.559 7.559 7.674 -0.115 RESID 79 (L): N 118.267 118.267 121.396 -3.129 RESID 79 (L): HA 4.051 4.051 3.970 0.081 RESID 79 (L): C 177.330 177.330 179.042 -1.712 RESID 79 (L): CA 57.161 57.161 58.297 -1.136 RESID 79 (L): CB 40.992 40.992 41.489 -0.497 RESID 79 (L): H 8.035 8.035 7.766 0.269 RESID 80 (R): N 117.320 117.320 118.897 -1.577 RESID 80 (R): HA 3.898 3.898 3.977 -0.079 RESID 80 (R): C 177.295 177.295 178.786 -1.491 RESID 80 (R): CA 58.897 58.897 59.548 -0.651 RESID 80 (R): CB 29.419 29.419 29.776 -0.357 RESID 80 (R): H 8.260 8.260 7.562 0.698 RESID 81 (R): N 118.403 118.403 119.400 -0.997 RESID 81 (R): HA 4.160 4.160 4.045 0.115 RESID 81 (R): C 177.559 177.559 179.083 -1.524 RESID 81 (R): CA 57.896 57.896 58.859 -0.963 RESID 81 (R): CB 29.390 29.390 29.764 -0.374 RESID 81 (R): H 7.767 7.767 8.442 -0.675 RESID 82 (L): N 119.452 119.452 119.803 -0.351 RESID 82 (L): HA 4.122 4.122 4.120 0.002 RESID 82 (L): C 177.501 177.501 178.939 -1.438 RESID 82 (L): CA 57.080 57.080 57.654 -0.574 RESID 82 (L): CB 41.619 41.619 41.839 -0.220 RESID 82 (L): H 7.892 7.892 7.777 0.115 RESID 83 (L): N 116.322 116.322 120.015 -3.693 RESID 83 (L): HA 4.132 4.132 3.877 0.255 RESID 83 (L): C 177.513 177.513 179.218 -1.705 RESID 83 (L): CA 56.148 56.148 57.972 -1.824 RESID 83 (L): CB 41.522 41.522 41.408 0.114 RESID 83 (L): H 7.785 7.785 8.086 -0.301 RESID 84 (Q): N 117.962 117.962 117.952 0.010 RESID 84 (Q): HA 4.217 4.217 3.952 0.265 RESID 84 (Q): C 176.963 176.963 178.609 -1.646 RESID 84 (Q): CA 56.883 56.883 59.259 -2.376 RESID 84 (Q): CB 28.679 28.679 28.190 0.489 RESID 84 (Q): H 8.022 8.022 8.251 -0.229 RESID 85 (E): N 119.377 119.377 118.339 1.038 RESID 85 (E): HA 4.250 4.250 4.208 0.042 RESID 85 (E): C 176.300 176.300 179.401 -3.101 RESID 85 (E): CA 56.834 56.834 58.301 -1.467 RESID 85 (E): CB 28.778 28.778 29.370 -0.592 RESID 85 (E): H 8.266 8.266 7.835 0.431 RESID 86 (R): N 118.389 118.389 120.129 -1.740 RESID 86 (R): HA 4.230 4.230 4.010 0.220 RESID 86 (R): C 175.018 175.018 178.224 -3.206 RESID 86 (R): CA 56.158 56.158 59.320 -3.162 RESID 86 (R): CB 29.596 29.596 30.157 -0.561 RESID 86 (R): H 7.854 7.854 8.014 -0.160 RESID 87 (E): N 117.855 117.855 117.113 0.742 RESID 87 (E): HA 4.202 4.202 4.144 0.058 RESID 87 (E): C 175.578 175.578 178.478 -2.900 RESID 87 (E): CA 56.448 56.448 58.239 -1.791 RESID 87 (E): CB 29.631 29.631 29.587 0.044 RESID 87 (E): H 8.092 8.092 8.031 0.061 RESID 88 (L): N 120.769 120.769 119.829 0.940 RESID 88 (L): HA 4.305 4.305 4.182 0.123 RESID 88 (L): C 176.254 176.254 176.986 -0.732 RESID 88 (L): CA 55.268 55.268 56.907 -1.639 RESID 88 (L): CB 42.121 42.121 42.573 -0.452 RESID 88 (L): H 8.094 8.094 7.644 0.450 RESID 89 (V): N 116.879 116.879 117.618 -0.739 RESID 89 (V): HA 4.170 4.170 4.224 -0.054 RESID 89 (V): C 175.075 175.075 175.039 0.036 RESID 89 (V): CA 61.217 61.217 61.153 0.064 RESID 89 (V): CB 32.773 32.773 31.428 1.345 RESID 89 (V): H 7.683 7.683 7.288 0.395 RESID 90 (E): N 123.265 123.265 125.709 -2.444 RESID 90 (E): HA 4.297 4.297 4.443 -0.146 RESID 90 (E): C 176.071 176.071 177.213 -1.142 RESID 90 (E): CA 56.148 56.148 56.206 -0.059 RESID 90 (E): CB 29.781 29.781 30.662 -0.881 RESID 90 (E): H 8.401 8.401 8.362 0.039 RESID 91 (G): N 110.143 110.143 109.696 0.447 RESID 91 (G): C 172.991 172.991 173.170 -0.179 RESID 91 (G): CA 44.869 44.869 44.948 -0.079 RESID 91 (G): H 8.328 8.328 8.632 -0.304 N HA C CA CB H RESID 41 (C): 2.133 0.194 -1.281 -1.459 -0.266 0.434 RESID 42 (K): 3.629 -0.167 -0.484 0.070 -0.232 0.752 RESID 43 (I): -4.696 -0.023 ----- -1.538 0.259 -0.335 RESID 44 (P): ----- -0.112 -0.123 0.385 -1.050 ----- RESID 45 (S): 2.678 -0.123 -1.507 0.294 -0.674 0.088 RESID 46 (I): -0.339 0.122 -1.902 -0.879 1.159 0.037 RESID 47 (A): 3.385 -0.367 -2.292 -1.013 -0.392 -0.006 RESID 48 (T): -3.886 0.018 -1.293 -2.961 -0.033 0.122 RESID 49 (G): -1.066 ----- -2.317 -1.193 ----- 0.429 RESID 50 (M): -0.876 -0.051 -1.734 0.232 0.555 0.580 RESID 51 (V): -1.062 -0.086 -1.294 0.193 0.235 0.120 RESID 52 (G): -1.244 ----- -1.974 -0.330 ----- -0.073 RESID 53 (A): -2.597 -0.279 -1.854 0.357 -0.441 0.318 RESID 54 (L): -3.370 0.114 -1.642 -0.744 -0.916 -0.249 RESID 55 (L): -0.472 0.018 -1.500 -0.051 -0.173 0.227 RESID 56 (L): -2.207 0.030 -1.316 -0.866 -0.771 0.332 RESID 57 (L): -0.157 0.021 -1.575 -0.116 -0.390 0.015 RESID 58 (L): -1.471 0.074 -1.779 -0.362 -0.573 0.488 RESID 59 (V): -0.567 -0.126 -1.164 0.304 -0.105 -0.099 RESID 60 (V): -1.655 -0.046 -1.401 -0.397 0.105 -0.352 RESID 61 (A): -0.030 -0.151 -1.405 0.142 -0.777 0.390 RESID 62 (L): -2.726 0.061 -0.754 -0.114 -0.509 0.514 RESID 63 (G): -0.339 ----- -1.914 -0.102 ----- 0.130 RESID 64 (I): -0.372 -0.065 -0.249 0.591 -0.632 0.781 RESID 65 (G): -1.231 ----- -1.550 0.254 ----- 0.516 RESID 66 (L): -0.186 0.020 0.390 0.165 -0.693 0.274 RESID 67 (F): 1.347 -0.115 -0.403 0.111 -0.927 0.787 RESID 68 (M): -0.233 -0.017 -0.680 0.421 0.809 0.020 RESID 69 (R): 0.147 -0.009 -1.329 -1.377 -0.141 -0.145 RESID 70 (R): 0.202 0.077 -1.587 -2.069 -0.441 0.659 RESID 71 (R): -0.246 -0.246 -3.525 -1.250 -0.839 0.174 RESID 72 (H): -2.780 0.139 -2.337 -3.485 -1.619 -0.283 RESID 73 (I): 2.744 0.009 -1.798 0.120 0.001 0.491 RESID 74 (V): 0.484 0.199 -0.980 -0.852 -0.091 0.367 RESID 75 (R): 0.881 0.372 -1.610 -1.789 0.643 -0.258 RESID 76 (K): -2.255 0.003 -1.310 -0.740 -0.011 0.114 RESID 77 (R): -0.386 0.131 -1.526 -1.911 0.008 -0.048 RESID 78 (T): -2.048 0.152 3.575 -2.620 -0.002 -0.115 RESID 79 (L): -3.129 0.081 -1.712 -1.136 -0.497 0.269 RESID 80 (R): -1.577 -0.079 -1.491 -0.651 -0.357 0.698 RESID 81 (R): -0.997 0.115 -1.524 -0.963 -0.374 -0.675 RESID 82 (L): -0.351 0.002 -1.438 -0.574 -0.220 0.115 RESID 83 (L): -3.693 0.255 -1.705 -1.824 0.114 -0.301 RESID 84 (Q): 0.010 0.265 -1.646 -2.376 0.489 -0.229 RESID 85 (E): 1.038 0.042 -3.101 -1.467 -0.592 0.431 RESID 86 (R): -1.740 0.220 -3.206 -3.162 -0.561 -0.160 RESID 87 (E): 0.742 0.058 -2.900 -1.791 0.044 0.061 RESID 88 (L): 0.940 0.123 -0.732 -1.639 -0.452 0.450 RESID 89 (V): -0.739 -0.054 0.036 0.064 1.345 0.395 RESID 90 (E): -2.444 -0.146 -1.142 -0.059 -0.881 0.039 RESID 91 (G): 0.447 ----- -0.179 -0.079 ----- -0.304 DATA CS_STAT_INFO N RMS: 1.912 ppm Count: 50 Average Difference: 0.647 +/- 1.818 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 57 Average Difference: -0.037 +/- 0.151 ppm DATA CS_STAT_INFO C RMS: 1.709 ppm Count: 51 Average Difference: 1.352 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 52 Average Difference: 0.786 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 0.613 ppm Count: 47 Average Difference: 0.218 +/- 0.579 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 50 Average Difference: -0.160 +/- 0.342 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.876 -0.357 RESID 40 (S): C 173.575 173.575 173.755 -0.180 RESID 40 (S): CA 57.827 57.827 58.346 -0.519 RESID 40 (S): CB 63.565 63.565 64.368 -0.803 RESID 41 (C): N 121.304 121.304 121.242 0.062 RESID 41 (C): HA 4.515 4.515 4.943 -0.428 RESID 41 (C): C 173.381 173.381 174.513 -1.132 RESID 41 (C): CA 57.990 57.990 57.842 0.148 RESID 41 (C): CB 27.624 27.624 28.987 -1.363 RESID 41 (C): H 8.537 8.537 8.407 0.130 RESID 42 (K): N 124.412 124.412 121.265 3.147 RESID 42 (K): HA 4.331 4.331 4.468 -0.137 RESID 42 (K): C 174.995 174.995 174.975 0.020 RESID 42 (K): CA 55.674 55.674 56.600 -0.926 RESID 42 (K): CB 32.667 32.667 33.039 -0.372 RESID 42 (K): H 8.523 8.523 8.215 0.308 RESID 43 (I): N 121.536 121.536 126.863 -5.327 RESID 43 (I): HA 4.315 4.315 4.139 0.176 RESID 43 (I): CA 58.346 58.346 60.060 -1.714 RESID 43 (I): CB 37.839 37.839 37.820 0.019 RESID 43 (I): H 8.068 8.068 8.311 -0.243 RESID 44 (P): HA 4.476 4.476 4.558 -0.082 RESID 44 (P): C 175.819 175.819 175.932 -0.113 RESID 44 (P): CA 62.849 62.849 62.315 0.534 RESID 44 (P): CB 31.778 31.778 32.764 -0.986 RESID 45 (S): N 115.182 115.182 112.983 2.199 RESID 45 (S): HA 4.375 4.375 4.371 0.004 RESID 45 (S): C 174.800 174.800 176.301 -1.501 RESID 45 (S): CA 58.883 58.883 60.434 -1.551 RESID 45 (S): CB 63.066 63.066 63.467 -0.401 RESID 45 (S): H 8.273 8.273 8.195 0.078 RESID 46 (I): N 120.326 120.326 119.837 0.489 RESID 46 (I): HA 4.109 4.109 3.888 0.221 RESID 46 (I): C 174.926 174.926 176.857 -1.931 RESID 46 (I): CA 61.639 61.639 63.429 -1.790 RESID 46 (I): CB 38.101 38.101 37.886 0.215 RESID 46 (I): H 8.160 8.160 7.931 0.229 RESID 47 (A): N 123.385 123.385 120.186 3.199 RESID 47 (A): HA 4.253 4.253 4.516 -0.263 RESID 47 (A): C 176.666 176.666 178.775 -2.109 RESID 47 (A): CA 52.860 52.860 53.965 -1.105 RESID 47 (A): CB 18.600 18.600 18.009 0.591 RESID 47 (A): H 8.081 8.081 8.150 -0.069 RESID 48 (T): N 111.397 111.397 114.670 -3.273 RESID 48 (T): HA 4.022 4.022 3.989 0.033 RESID 48 (T): C 175.201 175.201 176.484 -1.283 RESID 48 (T): CA 63.783 63.783 66.816 -3.033 RESID 48 (T): CB 68.435 68.435 68.494 -0.059 RESID 48 (T): H 7.774 7.774 7.661 0.113 RESID 49 (G): N 108.834 108.834 109.790 -0.956 RESID 49 (G): C 173.850 173.850 176.212 -2.362 RESID 49 (G): CA 46.181 46.181 47.230 -1.049 RESID 49 (G): H 8.451 8.451 8.451 0.000 RESID 50 (M): N 119.573 119.573 120.426 -0.853 RESID 50 (M): HA 4.183 4.183 4.176 0.007 RESID 50 (M): C 176.826 176.826 178.583 -1.757 RESID 50 (M): CA 58.019 58.019 57.731 0.288 RESID 50 (M): CB 32.346 32.346 31.934 0.412 RESID 50 (M): H 8.381 8.381 7.858 0.523 RESID 51 (V): N 117.883 117.883 119.068 -1.185 RESID 51 (V): HA 3.562 3.562 3.592 -0.030 RESID 51 (V): C 176.895 176.895 177.884 -0.989 RESID 51 (V): CA 66.560 66.560 67.617 -1.057 RESID 51 (V): CB 30.602 30.602 31.044 -0.442 RESID 51 (V): H 8.049 8.049 7.878 0.171 RESID 52 (G): N 105.810 105.810 106.376 -0.566 RESID 52 (G): C 173.610 173.610 175.515 -1.905 RESID 52 (G): CA 47.209 47.209 47.526 -0.317 RESID 52 (G): H 8.153 8.153 8.143 0.010 RESID 53 (A): N 121.783 121.783 124.361 -2.578 RESID 53 (A): HA 3.939 3.939 4.223 -0.284 RESID 53 (A): C 177.811 177.811 179.658 -1.847 RESID 53 (A): CA 54.878 54.878 54.498 0.380 RESID 53 (A): CB 17.801 17.801 18.256 -0.455 RESID 53 (A): H 8.028 8.028 7.708 0.320 RESID 54 (L): N 116.652 116.652 120.085 -3.433 RESID 54 (L): HA 3.976 3.976 3.868 0.108 RESID 54 (L): C 177.570 177.570 179.237 -1.667 RESID 54 (L): CA 57.491 57.491 58.300 -0.809 RESID 54 (L): CB 41.040 41.040 41.974 -0.934 RESID 54 (L): H 7.949 7.949 8.173 -0.224 RESID 55 (L): N 117.915 117.915 118.381 -0.466 RESID 55 (L): HA 3.973 3.973 3.957 0.016 RESID 55 (L): C 177.559 177.559 179.073 -1.514 RESID 55 (L): CA 57.607 57.607 57.647 -0.040 RESID 55 (L): CB 41.063 41.063 41.204 -0.141 RESID 55 (L): H 8.214 8.214 7.986 0.228 RESID 56 (L): N 118.132 118.132 120.368 -2.236 RESID 56 (L): HA 3.926 3.926 3.915 0.011 RESID 56 (L): C 177.479 177.479 178.799 -1.320 RESID 56 (L): CA 57.796 57.796 58.534 -0.738 RESID 56 (L): CB 41.008 41.008 41.648 -0.640 RESID 56 (L): H 8.058 8.058 7.711 0.347 RESID 57 (L): N 118.105 118.105 118.257 -0.152 RESID 57 (L): HA 3.855 3.855 3.831 0.024 RESID 57 (L): C 177.536 177.536 179.112 -1.576 RESID 57 (L): CA 57.934 57.934 58.072 -0.138 RESID 57 (L): CB 40.994 40.994 41.371 -0.377 RESID 57 (L): H 8.111 8.111 8.101 0.010 RESID 58 (L): N 118.189 118.189 119.596 -1.407 RESID 58 (L): HA 3.951 3.951 3.870 0.081 RESID 58 (L): C 177.593 177.593 179.317 -1.724 RESID 58 (L): CA 57.717 57.717 58.158 -0.441 RESID 58 (L): CB 41.086 41.086 41.689 -0.603 RESID 58 (L): H 8.194 8.194 7.702 0.492 RESID 59 (V): N 117.975 117.975 118.438 -0.463 RESID 59 (V): HA 3.518 3.518 3.558 -0.040 RESID 59 (V): C 177.055 177.055 177.932 -0.877 RESID 59 (V): CA 66.734 66.734 66.905 -0.171 RESID 59 (V): CB 30.673 30.673 31.400 -0.727 RESID 59 (V): H 8.195 8.195 8.241 -0.046 RESID 60 (V): N 119.320 119.320 120.674 -1.354 RESID 60 (V): HA 3.516 3.516 3.483 0.033 RESID 60 (V): C 176.712 176.712 177.799 -1.087 RESID 60 (V): CA 66.691 66.691 67.173 -0.482 RESID 60 (V): CB 30.615 30.615 31.291 -0.676 RESID 60 (V): H 8.294 8.294 8.570 -0.276 RESID 61 (A): N 121.465 121.465 121.174 0.291 RESID 61 (A): HA 3.903 3.903 4.052 -0.149 RESID 61 (A): C 178.692 178.692 179.836 -1.144 RESID 61 (A): CA 55.266 55.266 55.098 0.168 RESID 61 (A): CB 17.507 17.507 18.245 -0.738 RESID 61 (A): H 8.645 8.645 8.214 0.431 RESID 62 (L): N 117.067 117.067 119.767 -2.700 RESID 62 (L): HA 3.990 3.990 3.928 0.062 RESID 62 (L): C 178.280 178.280 179.037 -0.757 RESID 62 (L): CA 57.597 57.597 57.693 -0.096 RESID 62 (L): CB 41.239 41.239 41.741 -0.502 RESID 62 (L): H 8.513 8.513 8.000 0.513 RESID 63 (G): N 106.939 106.939 107.290 -0.351 RESID 63 (G): C 174.514 174.514 176.434 -1.920 RESID 63 (G): CA 47.296 47.296 47.396 -0.100 RESID 63 (G): H 8.711 8.711 8.575 0.136 RESID 64 (I): N 121.545 121.545 121.923 -0.378 RESID 64 (I): HA 3.716 3.716 3.784 -0.068 RESID 64 (I): C 177.845 177.845 178.097 -0.252 RESID 64 (I): CA 65.205 65.205 64.617 0.588 RESID 64 (I): CB 37.110 37.110 37.742 -0.632 RESID 64 (I): H 8.806 8.806 8.029 0.777 RESID 65 (G): N 107.883 107.883 109.105 -1.222 RESID 65 (G): C 174.617 174.617 176.172 -1.555 RESID 65 (G): CA 47.525 47.525 47.272 0.253 RESID 65 (G): H 8.766 8.766 8.253 0.513 RESID 66 (L): N 121.308 121.308 121.753 -0.445 RESID 66 (L): HA 4.059 4.059 4.027 0.032 RESID 66 (L): C 178.406 178.406 178.924 -0.518 RESID 66 (L): CA 57.620 57.620 57.511 0.109 RESID 66 (L): CB 41.391 41.391 41.953 -0.562 RESID 66 (L): H 8.770 8.770 8.557 0.213 RESID 67 (F): N 119.725 119.725 120.111 -0.386 RESID 67 (F): HA 4.137 4.137 4.227 -0.090 RESID 67 (F): C 176.929 176.929 177.801 -0.872 RESID 67 (F): CA 61.254 61.254 61.544 -0.290 RESID 67 (F): CB 39.058 39.058 39.584 -0.526 RESID 67 (F): H 8.451 8.451 7.807 0.644 RESID 68 (M): N 116.512 116.512 117.385 -0.873 RESID 68 (M): HA 4.066 4.066 4.134 -0.068 RESID 68 (M): C 177.833 177.833 178.232 -0.399 RESID 68 (M): CA 57.873 57.873 57.187 0.686 RESID 68 (M): CB 32.595 32.595 31.528 1.067 RESID 68 (M): H 8.712 8.712 8.760 -0.048 RESID 69 (R): N 118.468 118.468 118.350 0.118 RESID 69 (R): HA 4.224 4.224 4.223 0.001 RESID 69 (R): C 177.261 177.261 178.051 -0.790 RESID 69 (R): CA 57.178 57.178 58.447 -1.268 RESID 69 (R): CB 29.641 29.641 29.787 -0.146 RESID 69 (R): H 8.068 8.068 7.811 0.257 RESID 70 (R): N 118.576 118.576 117.552 1.024 RESID 70 (R): HA 4.167 4.167 4.161 0.006 RESID 70 (R): C 176.128 176.128 177.684 -1.556 RESID 70 (R): CA 56.554 56.554 58.007 -1.453 RESID 70 (R): CB 29.594 29.594 29.780 -0.187 RESID 70 (R): H 8.064 8.064 7.382 0.682 RESID 71 (R): N 116.986 116.986 117.731 -0.745 RESID 71 (R): HA 4.123 4.123 4.401 -0.278 RESID 71 (R): C 175.029 175.029 178.264 -3.235 RESID 71 (R): CA 55.413 55.413 56.433 -1.020 RESID 71 (R): CB 29.588 29.588 30.370 -0.782 RESID 71 (R): H 7.783 7.783 7.616 0.167 RESID 72 (H): N 116.358 116.358 120.742 -4.384 RESID 72 (H): HA 4.487 4.487 4.355 0.132 RESID 72 (H): C 174.045 174.045 176.782 -2.737 RESID 72 (H): CA 55.467 55.467 58.584 -3.117 RESID 72 (H): CB 27.859 27.859 29.281 -1.422 RESID 72 (H): H 7.936 7.936 8.104 -0.168 RESID 73 (I): N 118.896 118.896 117.922 0.974 RESID 73 (I): HA 4.089 4.089 3.802 0.287 RESID 73 (I): C 174.834 174.834 177.262 -2.428 RESID 73 (I): CA 61.309 61.309 62.563 -1.254 RESID 73 (I): CB 38.189 38.189 36.670 1.518 RESID 73 (I): H 8.026 8.026 7.788 0.238 RESID 74 (V): N 120.581 120.581 119.302 1.279 RESID 74 (V): HA 4.154 4.154 3.900 0.254 RESID 74 (V): C 174.457 174.457 176.421 -1.964 RESID 74 (V): CA 61.232 61.232 63.019 -1.786 RESID 74 (V): CB 32.306 32.306 31.817 0.489 RESID 74 (V): H 7.787 7.787 7.433 0.354 RESID 75 (R): N 123.305 123.305 124.928 -1.623 RESID 75 (R): HA 4.475 4.475 4.036 0.439 RESID 75 (R): C 176.277 176.277 177.734 -1.457 RESID 75 (R): CA 55.121 55.121 57.421 -2.300 RESID 75 (R): CB 30.602 30.602 29.895 0.707 RESID 75 (R): H 8.261 8.261 8.629 -0.368 RESID 76 (K): N 122.958 122.958 125.925 -2.967 RESID 76 (K): HA 4.005 4.005 3.974 0.031 RESID 76 (K): C 177.261 177.261 178.604 -1.343 RESID 76 (K): CA 58.744 58.744 59.009 -0.265 RESID 76 (K): CB 31.938 31.938 31.989 -0.051 RESID 76 (K): H 8.867 8.867 8.839 0.028 RESID 77 (R): N 118.550 118.550 118.706 -0.156 RESID 77 (R): HA 4.167 4.167 4.048 0.119 RESID 77 (R): C 176.700 176.700 178.453 -1.753 RESID 77 (R): CA 57.609 57.609 59.584 -1.975 RESID 77 (R): CB 29.917 29.917 29.846 0.071 RESID 77 (R): H 8.507 8.507 8.518 -0.011 RESID 78 (T): N 115.063 115.063 116.697 -1.634 RESID 78 (T): HA 4.081 4.081 3.969 0.112 RESID 78 (T): C 180.111 180.111 176.558 3.553 RESID 78 (T): CA 63.685 63.685 66.856 -3.171 RESID 78 (T): CB 68.405 68.405 68.099 0.306 RESID 78 (T): H 7.559 7.559 7.986 -0.427 RESID 79 (L): N 118.267 118.267 121.303 -3.036 RESID 79 (L): HA 4.051 4.051 3.981 0.070 RESID 79 (L): C 177.330 177.330 178.820 -1.490 RESID 79 (L): CA 57.161 57.161 58.565 -1.404 RESID 79 (L): CB 40.992 40.992 41.224 -0.232 RESID 79 (L): H 8.035 8.035 7.549 0.486 RESID 80 (R): N 117.320 117.320 119.146 -1.826 RESID 80 (R): HA 3.898 3.898 3.947 -0.049 RESID 80 (R): C 177.295 177.295 179.063 -1.768 RESID 80 (R): CA 58.897 58.897 59.620 -0.723 RESID 80 (R): CB 29.419 29.419 29.828 -0.409 RESID 80 (R): H 8.260 8.260 7.778 0.482 RESID 81 (R): N 118.403 118.403 118.889 -0.486 RESID 81 (R): HA 4.160 4.160 4.141 0.019 RESID 81 (R): C 177.559 177.559 178.849 -1.290 RESID 81 (R): CA 57.896 57.896 58.446 -0.550 RESID 81 (R): CB 29.390 29.390 29.851 -0.461 RESID 81 (R): H 7.767 7.767 8.495 -0.728 RESID 82 (L): N 119.452 119.452 121.556 -2.104 RESID 82 (L): HA 4.122 4.122 3.988 0.134 RESID 82 (L): C 177.501 177.501 179.018 -1.517 RESID 82 (L): CA 57.080 57.080 58.403 -1.323 RESID 82 (L): CB 41.619 41.619 41.838 -0.219 RESID 82 (L): H 7.892 7.892 8.243 -0.351 RESID 83 (L): N 116.322 116.322 118.250 -1.928 RESID 83 (L): HA 4.132 4.132 3.864 0.268 RESID 83 (L): C 177.513 177.513 179.276 -1.763 RESID 83 (L): CA 56.148 56.148 58.042 -1.894 RESID 83 (L): CB 41.522 41.522 41.453 0.069 RESID 83 (L): H 7.785 7.785 8.054 -0.269 RESID 84 (Q): N 117.962 117.962 117.883 0.079 RESID 84 (Q): HA 4.217 4.217 4.002 0.215 RESID 84 (Q): C 176.963 176.963 177.746 -0.783 RESID 84 (Q): CA 56.883 56.883 58.756 -1.873 RESID 84 (Q): CB 28.679 28.679 28.858 -0.179 RESID 84 (Q): H 8.022 8.022 7.824 0.198 RESID 85 (E): N 119.377 119.377 116.682 2.695 RESID 85 (E): HA 4.250 4.250 4.153 0.097 RESID 85 (E): C 176.300 176.300 178.392 -2.092 RESID 85 (E): CA 56.834 56.834 57.899 -1.065 RESID 85 (E): CB 28.778 28.778 29.938 -1.160 RESID 85 (E): H 8.266 8.266 7.963 0.303 RESID 86 (R): N 118.389 118.389 118.447 -0.058 RESID 86 (R): HA 4.230 4.230 4.134 0.096 RESID 86 (R): C 175.018 175.018 177.906 -2.888 RESID 86 (R): CA 56.158 56.158 57.131 -0.973 RESID 86 (R): CB 29.596 29.596 30.627 -1.031 RESID 86 (R): H 7.854 7.854 7.850 0.004 RESID 87 (E): N 117.855 117.855 120.070 -2.215 RESID 87 (E): HA 4.202 4.202 4.122 0.080 RESID 87 (E): C 175.578 175.578 176.481 -0.903 RESID 87 (E): CA 56.448 56.448 56.776 -0.328 RESID 87 (E): CB 29.631 29.631 28.941 0.690 RESID 87 (E): H 8.092 8.092 7.821 0.271 RESID 88 (L): N 120.769 120.769 127.391 -6.622 RESID 88 (L): HA 4.305 4.305 4.173 0.132 RESID 88 (L): C 176.254 176.254 178.039 -1.785 RESID 88 (L): CA 55.268 55.268 57.255 -1.987 RESID 88 (L): CB 42.121 42.121 42.392 -0.271 RESID 88 (L): H 8.094 8.094 7.979 0.115 RESID 89 (V): N 116.879 116.879 117.203 -0.324 RESID 89 (V): HA 4.170 4.170 3.828 0.342 RESID 89 (V): C 175.075 175.075 176.183 -1.108 RESID 89 (V): CA 61.217 61.217 64.386 -3.169 RESID 89 (V): CB 32.773 32.773 31.867 0.906 RESID 89 (V): H 7.683 7.683 7.891 -0.208 RESID 90 (E): N 123.265 123.265 120.806 2.459 RESID 90 (E): HA 4.297 4.297 4.323 -0.026 RESID 90 (E): C 176.071 176.071 176.197 -0.126 RESID 90 (E): CA 56.148 56.148 56.492 -0.344 RESID 90 (E): CB 29.781 29.781 29.918 -0.137 RESID 90 (E): H 8.401 8.401 8.102 0.299 RESID 91 (G): N 110.143 110.143 111.844 -1.701 RESID 91 (G): C 172.991 172.991 173.487 -0.496 RESID 91 (G): CA 44.869 44.869 44.913 -0.045 RESID 91 (G): H 8.328 8.328 8.135 0.193 N HA C CA CB H RESID 41 (C): 0.062 -0.428 -1.132 0.148 -1.363 0.130 RESID 42 (K): 3.147 -0.137 0.020 -0.926 -0.372 0.308 RESID 43 (I): -5.327 0.176 ----- -1.714 0.019 -0.243 RESID 44 (P): ----- -0.082 -0.113 0.534 -0.986 ----- RESID 45 (S): 2.199 0.004 -1.501 -1.551 -0.401 0.078 RESID 46 (I): 0.489 0.221 -1.931 -1.790 0.215 0.229 RESID 47 (A): 3.199 -0.263 -2.109 -1.105 0.591 -0.069 RESID 48 (T): -3.273 0.033 -1.283 -3.033 -0.059 0.113 RESID 49 (G): -0.956 ----- -2.362 -1.049 ----- 0.000 RESID 50 (M): -0.853 0.007 -1.757 0.288 0.412 0.523 RESID 51 (V): -1.185 -0.030 -0.989 -1.057 -0.442 0.171 RESID 52 (G): -0.566 ----- -1.905 -0.317 ----- 0.010 RESID 53 (A): -2.578 -0.284 -1.847 0.380 -0.455 0.320 RESID 54 (L): -3.433 0.108 -1.667 -0.809 -0.934 -0.224 RESID 55 (L): -0.466 0.016 -1.514 -0.040 -0.141 0.228 RESID 56 (L): -2.236 0.011 -1.320 -0.738 -0.640 0.347 RESID 57 (L): -0.152 0.024 -1.576 -0.138 -0.377 0.010 RESID 58 (L): -1.407 0.081 -1.724 -0.441 -0.603 0.492 RESID 59 (V): -0.463 -0.040 -0.877 -0.171 -0.727 -0.046 RESID 60 (V): -1.354 0.033 -1.087 -0.482 -0.676 -0.276 RESID 61 (A): 0.291 -0.149 -1.144 0.168 -0.738 0.431 RESID 62 (L): -2.700 0.062 -0.757 -0.096 -0.502 0.513 RESID 63 (G): -0.351 ----- -1.920 -0.100 ----- 0.136 RESID 64 (I): -0.378 -0.068 -0.252 0.588 -0.632 0.777 RESID 65 (G): -1.222 ----- -1.555 0.253 ----- 0.513 RESID 66 (L): -0.445 0.032 -0.518 0.109 -0.562 0.213 RESID 67 (F): -0.386 -0.090 -0.872 -0.290 -0.526 0.644 RESID 68 (M): -0.873 -0.068 -0.399 0.686 1.067 -0.048 RESID 69 (R): 0.118 0.001 -0.790 -1.268 -0.146 0.257 RESID 70 (R): 1.024 0.006 -1.556 -1.453 -0.187 0.682 RESID 71 (R): -0.745 -0.278 -3.235 -1.020 -0.782 0.167 RESID 72 (H): -4.384 0.132 -2.737 -3.117 -1.422 -0.168 RESID 73 (I): 0.974 0.287 -2.428 -1.254 1.518 0.238 RESID 74 (V): 1.279 0.254 -1.964 -1.786 0.489 0.354 RESID 75 (R): -1.623 0.439 -1.457 -2.300 0.707 -0.368 RESID 76 (K): -2.967 0.031 -1.343 -0.265 -0.051 0.028 RESID 77 (R): -0.156 0.119 -1.753 -1.975 0.071 -0.011 RESID 78 (T): -1.634 0.112 3.553 -3.171 0.306 -0.427 RESID 79 (L): -3.036 0.070 -1.490 -1.404 -0.232 0.486 RESID 80 (R): -1.826 -0.049 -1.768 -0.723 -0.409 0.482 RESID 81 (R): -0.486 0.019 -1.290 -0.550 -0.461 -0.728 RESID 82 (L): -2.104 0.134 -1.517 -1.323 -0.219 -0.351 RESID 83 (L): -1.928 0.268 -1.763 -1.894 0.069 -0.269 RESID 84 (Q): 0.079 0.215 -0.783 -1.873 -0.179 0.198 RESID 85 (E): 2.695 0.097 -2.092 -1.065 -1.160 0.303 RESID 86 (R): -0.058 0.096 -2.888 -0.973 -1.031 0.004 RESID 87 (E): -2.215 0.080 -0.903 -0.328 0.690 0.271 RESID 88 (L): -6.622 0.132 -1.785 -1.987 -0.271 0.115 RESID 89 (V): -0.324 0.342 -1.108 -3.169 0.906 -0.208 RESID 90 (E): 2.459 -0.026 -0.126 -0.344 -0.137 0.299 RESID 91 (G): -1.701 ----- -0.496 -0.045 ----- 0.193 DATA CS_STAT_INFO N RMS: 2.141 ppm Count: 50 Average Difference: 0.888 +/- 1.968 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 57 Average Difference: -0.038 +/- 0.165 ppm DATA CS_STAT_INFO C RMS: 1.628 ppm Count: 51 Average Difference: 1.294 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 52 Average Difference: 0.894 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 0.662 ppm Count: 47 Average Difference: 0.246 +/- 0.622 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 50 Average Difference: -0.137 +/- 0.311 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.136 0.384 RESID 40 (S): C 173.575 173.575 175.270 -1.695 RESID 40 (S): CA 57.827 57.827 58.679 -0.852 RESID 40 (S): CB 63.565 63.565 62.363 1.202 RESID 41 (C): N 121.304 121.304 117.365 3.939 RESID 41 (C): HA 4.515 4.515 4.441 0.074 RESID 41 (C): C 173.381 173.381 174.612 -1.231 RESID 41 (C): CA 57.990 57.990 58.991 -1.001 RESID 41 (C): CB 27.624 27.624 29.163 -1.538 RESID 41 (C): H 8.537 8.537 7.940 0.597 RESID 42 (K): N 124.412 124.412 122.329 2.083 RESID 42 (K): HA 4.331 4.331 4.511 -0.180 RESID 42 (K): C 174.995 174.995 175.339 -0.344 RESID 42 (K): CA 55.674 55.674 55.208 0.466 RESID 42 (K): CB 32.667 32.667 32.703 -0.036 RESID 42 (K): H 8.523 8.523 7.661 0.862 RESID 43 (I): N 121.536 121.536 125.478 -3.942 RESID 43 (I): HA 4.315 4.315 4.516 -0.201 RESID 43 (I): CA 58.346 58.346 58.630 -0.284 RESID 43 (I): CB 37.839 37.839 37.019 0.820 RESID 43 (I): H 8.068 8.068 8.711 -0.643 RESID 44 (P): HA 4.476 4.476 4.682 -0.206 RESID 44 (P): C 175.819 175.819 175.844 -0.025 RESID 44 (P): CA 62.849 62.849 62.459 0.390 RESID 44 (P): CB 31.778 31.778 32.804 -1.026 RESID 45 (S): N 115.182 115.182 112.966 2.216 RESID 45 (S): HA 4.375 4.375 4.531 -0.156 RESID 45 (S): C 174.800 174.800 176.370 -1.570 RESID 45 (S): CA 58.883 58.883 59.260 -0.377 RESID 45 (S): CB 63.066 63.066 64.394 -1.328 RESID 45 (S): H 8.273 8.273 8.223 0.050 RESID 46 (I): N 120.326 120.326 121.290 -0.964 RESID 46 (I): HA 4.109 4.109 3.933 0.176 RESID 46 (I): C 174.926 174.926 176.411 -1.485 RESID 46 (I): CA 61.639 61.639 63.214 -1.575 RESID 46 (I): CB 38.101 38.101 37.677 0.424 RESID 46 (I): H 8.160 8.160 8.056 0.104 RESID 47 (A): N 123.385 123.385 119.730 3.655 RESID 47 (A): HA 4.253 4.253 4.693 -0.440 RESID 47 (A): C 176.666 176.666 178.548 -1.882 RESID 47 (A): CA 52.860 52.860 53.542 -0.682 RESID 47 (A): CB 18.600 18.600 18.570 0.030 RESID 47 (A): H 8.081 8.081 8.018 0.064 RESID 48 (T): N 111.397 111.397 115.365 -3.968 RESID 48 (T): HA 4.022 4.022 3.998 0.024 RESID 48 (T): C 175.201 175.201 176.570 -1.369 RESID 48 (T): CA 63.783 63.783 66.316 -2.533 RESID 48 (T): CB 68.435 68.435 68.106 0.329 RESID 48 (T): H 7.774 7.774 7.613 0.161 RESID 49 (G): N 108.834 108.834 109.636 -0.802 RESID 49 (G): C 173.850 173.850 175.991 -2.141 RESID 49 (G): CA 46.181 46.181 47.320 -1.139 RESID 49 (G): H 8.451 8.451 8.138 0.313 RESID 50 (M): N 119.573 119.573 120.575 -1.002 RESID 50 (M): HA 4.183 4.183 4.200 -0.017 RESID 50 (M): C 176.826 176.826 178.503 -1.677 RESID 50 (M): CA 58.019 58.019 58.053 -0.034 RESID 50 (M): CB 32.346 32.346 32.060 0.286 RESID 50 (M): H 8.381 8.381 7.785 0.596 RESID 51 (V): N 117.883 117.883 118.946 -1.063 RESID 51 (V): HA 3.562 3.562 3.559 0.003 RESID 51 (V): C 176.895 176.895 177.870 -0.975 RESID 51 (V): CA 66.560 66.560 67.043 -0.483 RESID 51 (V): CB 30.602 30.602 31.057 -0.455 RESID 51 (V): H 8.049 8.049 7.968 0.081 RESID 52 (G): N 105.810 105.810 106.734 -0.924 RESID 52 (G): C 173.610 173.610 175.528 -1.918 RESID 52 (G): CA 47.209 47.209 47.506 -0.297 RESID 52 (G): H 8.153 8.153 8.209 -0.056 RESID 53 (A): N 121.783 121.783 124.401 -2.618 RESID 53 (A): HA 3.939 3.939 4.210 -0.271 RESID 53 (A): C 177.811 177.811 179.669 -1.858 RESID 53 (A): CA 54.878 54.878 54.516 0.362 RESID 53 (A): CB 17.801 17.801 18.262 -0.461 RESID 53 (A): H 8.028 8.028 7.711 0.317 RESID 54 (L): N 116.652 116.652 120.101 -3.449 RESID 54 (L): HA 3.976 3.976 3.866 0.110 RESID 54 (L): C 177.570 177.570 179.228 -1.658 RESID 54 (L): CA 57.491 57.491 58.398 -0.907 RESID 54 (L): CB 41.040 41.040 41.982 -0.942 RESID 54 (L): H 7.949 7.949 8.201 -0.252 RESID 55 (L): N 117.915 117.915 118.397 -0.482 RESID 55 (L): HA 3.973 3.973 3.953 0.020 RESID 55 (L): C 177.559 177.559 179.060 -1.501 RESID 55 (L): CA 57.607 57.607 57.657 -0.051 RESID 55 (L): CB 41.063 41.063 41.203 -0.140 RESID 55 (L): H 8.214 8.214 7.983 0.231 RESID 56 (L): N 118.132 118.132 120.352 -2.220 RESID 56 (L): HA 3.926 3.926 3.906 0.020 RESID 56 (L): C 177.479 177.479 178.797 -1.318 RESID 56 (L): CA 57.796 57.796 58.614 -0.818 RESID 56 (L): CB 41.008 41.008 41.724 -0.716 RESID 56 (L): H 8.058 8.058 7.739 0.319 RESID 57 (L): N 118.105 118.105 118.262 -0.157 RESID 57 (L): HA 3.855 3.855 3.835 0.020 RESID 57 (L): C 177.536 177.536 179.121 -1.585 RESID 57 (L): CA 57.934 57.934 58.070 -0.136 RESID 57 (L): CB 40.994 40.994 41.370 -0.376 RESID 57 (L): H 8.111 8.111 8.114 -0.003 RESID 58 (L): N 118.189 118.189 119.576 -1.387 RESID 58 (L): HA 3.951 3.951 3.859 0.092 RESID 58 (L): C 177.593 177.593 179.275 -1.682 RESID 58 (L): CA 57.717 57.717 58.100 -0.383 RESID 58 (L): CB 41.086 41.086 41.752 -0.666 RESID 58 (L): H 8.194 8.194 7.691 0.503 RESID 59 (V): N 117.975 117.975 118.695 -0.720 RESID 59 (V): HA 3.518 3.518 3.602 -0.084 RESID 59 (V): C 177.055 177.055 177.930 -0.875 RESID 59 (V): CA 66.734 66.734 67.218 -0.484 RESID 59 (V): CB 30.673 30.673 31.443 -0.770 RESID 59 (V): H 8.195 8.195 8.213 -0.018 RESID 60 (V): N 119.320 119.320 120.289 -0.969 RESID 60 (V): HA 3.516 3.516 3.526 -0.010 RESID 60 (V): C 176.712 176.712 178.077 -1.365 RESID 60 (V): CA 66.691 66.691 66.784 -0.093 RESID 60 (V): CB 30.615 30.615 30.593 0.022 RESID 60 (V): H 8.294 8.294 8.511 -0.217 RESID 61 (A): N 121.465 121.465 121.517 -0.052 RESID 61 (A): HA 3.903 3.903 4.052 -0.149 RESID 61 (A): C 178.692 178.692 180.102 -1.410 RESID 61 (A): CA 55.266 55.266 55.145 0.121 RESID 61 (A): CB 17.507 17.507 18.262 -0.755 RESID 61 (A): H 8.645 8.645 8.296 0.349 RESID 62 (L): N 117.067 117.067 119.772 -2.705 RESID 62 (L): HA 3.990 3.990 3.934 0.056 RESID 62 (L): C 178.280 178.280 179.050 -0.770 RESID 62 (L): CA 57.597 57.597 57.640 -0.043 RESID 62 (L): CB 41.239 41.239 41.733 -0.494 RESID 62 (L): H 8.513 8.513 7.991 0.522 RESID 63 (G): N 106.939 106.939 107.271 -0.332 RESID 63 (G): C 174.514 174.514 176.463 -1.949 RESID 63 (G): CA 47.296 47.296 47.425 -0.129 RESID 63 (G): H 8.711 8.711 8.576 0.135 RESID 64 (I): N 121.545 121.545 121.929 -0.384 RESID 64 (I): HA 3.716 3.716 3.785 -0.069 RESID 64 (I): C 177.845 177.845 178.083 -0.238 RESID 64 (I): CA 65.205 65.205 64.659 0.546 RESID 64 (I): CB 37.110 37.110 37.756 -0.646 RESID 64 (I): H 8.806 8.806 8.003 0.803 RESID 65 (G): N 107.883 107.883 108.748 -0.865 RESID 65 (G): C 174.617 174.617 176.143 -1.526 RESID 65 (G): CA 47.525 47.525 47.297 0.228 RESID 65 (G): H 8.766 8.766 8.310 0.456 RESID 66 (L): N 121.308 121.308 120.993 0.315 RESID 66 (L): HA 4.059 4.059 4.103 -0.044 RESID 66 (L): C 178.406 178.406 178.224 0.182 RESID 66 (L): CA 57.620 57.620 56.998 0.622 RESID 66 (L): CB 41.391 41.391 41.994 -0.603 RESID 66 (L): H 8.770 8.770 8.434 0.336 RESID 67 (F): N 119.725 119.725 118.811 0.914 RESID 67 (F): HA 4.137 4.137 4.307 -0.170 RESID 67 (F): C 176.929 176.929 177.507 -0.578 RESID 67 (F): CA 61.254 61.254 60.964 0.290 RESID 67 (F): CB 39.058 39.058 40.099 -1.040 RESID 67 (F): H 8.451 8.451 7.630 0.821 RESID 68 (M): N 116.512 116.512 117.271 -0.759 RESID 68 (M): HA 4.066 4.066 4.174 -0.108 RESID 68 (M): C 177.833 177.833 178.213 -0.380 RESID 68 (M): CA 57.873 57.873 56.859 1.014 RESID 68 (M): CB 32.595 32.595 31.073 1.522 RESID 68 (M): H 8.712 8.712 8.933 -0.221 RESID 69 (R): N 118.468 118.468 120.206 -1.738 RESID 69 (R): HA 4.224 4.224 4.103 0.121 RESID 69 (R): C 177.261 177.261 178.747 -1.486 RESID 69 (R): CA 57.178 57.178 59.670 -2.492 RESID 69 (R): CB 29.641 29.641 29.588 0.053 RESID 69 (R): H 8.068 8.068 7.762 0.306 RESID 70 (R): N 118.576 118.576 117.827 0.749 RESID 70 (R): HA 4.167 4.167 4.059 0.108 RESID 70 (R): C 176.128 176.128 178.422 -2.294 RESID 70 (R): CA 56.554 56.554 58.651 -2.097 RESID 70 (R): CB 29.594 29.594 29.873 -0.279 RESID 70 (R): H 8.064 8.064 7.471 0.593 RESID 71 (R): N 116.986 116.986 117.863 -0.877 RESID 71 (R): HA 4.123 4.123 4.304 -0.181 RESID 71 (R): C 175.029 175.029 178.522 -3.493 RESID 71 (R): CA 55.413 55.413 58.038 -2.624 RESID 71 (R): CB 29.588 29.588 30.680 -1.092 RESID 71 (R): H 7.783 7.783 7.885 -0.102 RESID 72 (H): N 116.358 116.358 120.555 -4.197 RESID 72 (H): HA 4.487 4.487 4.314 0.173 RESID 72 (H): C 174.045 174.045 177.320 -3.275 RESID 72 (H): CA 55.467 55.467 58.955 -3.488 RESID 72 (H): CB 27.859 27.859 29.533 -1.674 RESID 72 (H): H 7.936 7.936 8.457 -0.521 RESID 73 (I): N 118.896 118.896 118.870 0.026 RESID 73 (I): HA 4.089 4.089 3.776 0.313 RESID 73 (I): C 174.834 174.834 176.621 -1.787 RESID 73 (I): CA 61.309 61.309 62.928 -1.619 RESID 73 (I): CB 38.189 38.189 36.439 1.750 RESID 73 (I): H 8.026 8.026 7.565 0.461 RESID 74 (V): N 120.581 120.581 118.800 1.781 RESID 74 (V): HA 4.154 4.154 3.904 0.250 RESID 74 (V): C 174.457 174.457 176.526 -2.069 RESID 74 (V): CA 61.232 61.232 62.967 -1.735 RESID 74 (V): CB 32.306 32.306 31.842 0.464 RESID 74 (V): H 7.787 7.787 7.406 0.381 RESID 75 (R): N 123.305 123.305 123.489 -0.184 RESID 75 (R): HA 4.475 4.475 4.073 0.402 RESID 75 (R): C 176.277 176.277 177.766 -1.489 RESID 75 (R): CA 55.121 55.121 57.190 -2.069 RESID 75 (R): CB 30.602 30.602 29.506 1.096 RESID 75 (R): H 8.261 8.261 8.762 -0.501 RESID 76 (K): N 122.958 122.958 125.898 -2.940 RESID 76 (K): HA 4.005 4.005 4.012 -0.007 RESID 76 (K): C 177.261 177.261 178.776 -1.515 RESID 76 (K): CA 58.744 58.744 59.556 -0.812 RESID 76 (K): CB 31.938 31.938 32.083 -0.145 RESID 76 (K): H 8.867 8.867 8.765 0.102 RESID 77 (R): N 118.550 118.550 119.823 -1.273 RESID 77 (R): HA 4.167 4.167 4.053 0.114 RESID 77 (R): C 176.700 176.700 178.210 -1.510 RESID 77 (R): CA 57.609 57.609 59.401 -1.792 RESID 77 (R): CB 29.917 29.917 29.706 0.211 RESID 77 (R): H 8.507 8.507 8.373 0.134 RESID 78 (T): N 115.063 115.063 115.842 -0.779 RESID 78 (T): HA 4.081 4.081 4.072 0.009 RESID 78 (T): C 180.111 180.111 176.344 3.767 RESID 78 (T): CA 63.685 63.685 65.794 -2.110 RESID 78 (T): CB 68.405 68.405 68.519 -0.114 RESID 78 (T): H 7.559 7.559 7.781 -0.222 RESID 79 (L): N 118.267 118.267 120.879 -2.612 RESID 79 (L): HA 4.051 4.051 4.165 -0.114 RESID 79 (L): C 177.330 177.330 179.158 -1.828 RESID 79 (L): CA 57.161 57.161 57.945 -0.784 RESID 79 (L): CB 40.992 40.992 41.128 -0.136 RESID 79 (L): H 8.035 8.035 7.926 0.109 RESID 80 (R): N 117.320 117.320 118.380 -1.060 RESID 80 (R): HA 3.898 3.898 4.039 -0.141 RESID 80 (R): C 177.295 177.295 179.219 -1.924 RESID 80 (R): CA 58.897 58.897 58.973 -0.076 RESID 80 (R): CB 29.419 29.419 29.636 -0.217 RESID 80 (R): H 8.260 8.260 7.420 0.840 RESID 81 (R): N 118.403 118.403 119.646 -1.243 RESID 81 (R): HA 4.160 4.160 4.215 -0.055 RESID 81 (R): C 177.559 177.559 178.769 -1.210 RESID 81 (R): CA 57.896 57.896 58.156 -0.260 RESID 81 (R): CB 29.390 29.390 30.034 -0.644 RESID 81 (R): H 7.767 7.767 8.325 -0.558 RESID 82 (L): N 119.452 119.452 120.309 -0.857 RESID 82 (L): HA 4.122 4.122 4.105 0.017 RESID 82 (L): C 177.501 177.501 179.470 -1.969 RESID 82 (L): CA 57.080 57.080 57.638 -0.558 RESID 82 (L): CB 41.619 41.619 41.722 -0.103 RESID 82 (L): H 7.892 7.892 8.164 -0.272 RESID 83 (L): N 116.322 116.322 119.794 -3.472 RESID 83 (L): HA 4.132 4.132 3.868 0.264 RESID 83 (L): C 177.513 177.513 178.883 -1.370 RESID 83 (L): CA 56.148 56.148 58.107 -1.959 RESID 83 (L): CB 41.522 41.522 41.608 -0.086 RESID 83 (L): H 7.785 7.785 8.032 -0.247 RESID 84 (Q): N 117.962 117.962 116.443 1.519 RESID 84 (Q): HA 4.217 4.217 3.972 0.245 RESID 84 (Q): C 176.963 176.963 177.623 -0.660 RESID 84 (Q): CA 56.883 56.883 58.642 -1.759 RESID 84 (Q): CB 28.679 28.679 28.293 0.386 RESID 84 (Q): H 8.022 8.022 7.735 0.287 RESID 85 (E): N 119.377 119.377 117.086 2.291 RESID 85 (E): HA 4.250 4.250 4.115 0.135 RESID 85 (E): C 176.300 176.300 178.051 -1.751 RESID 85 (E): CA 56.834 56.834 58.229 -1.395 RESID 85 (E): CB 28.778 28.778 29.843 -1.065 RESID 85 (E): H 8.266 8.266 7.376 0.890 RESID 86 (R): N 118.389 118.389 118.644 -0.255 RESID 86 (R): HA 4.230 4.230 4.159 0.071 RESID 86 (R): C 175.018 175.018 177.639 -2.621 RESID 86 (R): CA 56.158 56.158 58.008 -1.849 RESID 86 (R): CB 29.596 29.596 30.849 -1.253 RESID 86 (R): H 7.854 7.854 7.476 0.378 RESID 87 (E): N 117.855 117.855 119.506 -1.651 RESID 87 (E): HA 4.202 4.202 4.154 0.048 RESID 87 (E): C 175.578 175.578 175.931 -0.353 RESID 87 (E): CA 56.448 56.448 56.912 -0.464 RESID 87 (E): CB 29.631 29.631 30.256 -0.625 RESID 87 (E): H 8.092 8.092 7.854 0.238 RESID 88 (L): N 120.769 120.769 124.286 -3.517 RESID 88 (L): HA 4.305 4.305 4.392 -0.087 RESID 88 (L): C 176.254 176.254 176.913 -0.659 RESID 88 (L): CA 55.268 55.268 55.916 -0.648 RESID 88 (L): CB 42.121 42.121 42.971 -0.851 RESID 88 (L): H 8.094 8.094 8.231 -0.137 RESID 89 (V): N 116.879 116.879 119.946 -3.067 RESID 89 (V): HA 4.170 4.170 4.280 -0.110 RESID 89 (V): C 175.075 175.075 175.099 -0.024 RESID 89 (V): CA 61.217 61.217 61.386 -0.169 RESID 89 (V): CB 32.773 32.773 33.187 -0.414 RESID 89 (V): H 7.683 7.683 7.621 0.062 RESID 90 (E): N 123.265 123.265 126.011 -2.746 RESID 90 (E): HA 4.297 4.297 4.186 0.111 RESID 90 (E): C 176.071 176.071 176.882 -0.811 RESID 90 (E): CA 56.148 56.148 57.176 -1.028 RESID 90 (E): CB 29.781 29.781 30.241 -0.460 RESID 90 (E): H 8.401 8.401 8.455 -0.054 RESID 91 (G): N 110.143 110.143 109.068 1.075 RESID 91 (G): C 172.991 172.991 173.013 -0.022 RESID 91 (G): CA 44.869 44.869 44.536 0.333 RESID 91 (G): H 8.328 8.328 8.491 -0.163 N HA C CA CB H RESID 41 (C): 3.939 0.074 -1.231 -1.001 -1.538 0.597 RESID 42 (K): 2.083 -0.180 -0.344 0.466 -0.036 0.862 RESID 43 (I): -3.942 -0.201 ----- -0.284 0.820 -0.643 RESID 44 (P): ----- -0.206 -0.025 0.390 -1.026 ----- RESID 45 (S): 2.216 -0.156 -1.570 -0.377 -1.328 0.050 RESID 46 (I): -0.964 0.176 -1.485 -1.575 0.424 0.104 RESID 47 (A): 3.655 -0.440 -1.882 -0.682 0.030 0.064 RESID 48 (T): -3.968 0.024 -1.369 -2.533 0.329 0.161 RESID 49 (G): -0.802 ----- -2.141 -1.139 ----- 0.313 RESID 50 (M): -1.002 -0.017 -1.677 -0.034 0.286 0.596 RESID 51 (V): -1.063 0.003 -0.975 -0.483 -0.455 0.081 RESID 52 (G): -0.924 ----- -1.918 -0.297 ----- -0.056 RESID 53 (A): -2.618 -0.271 -1.858 0.362 -0.461 0.317 RESID 54 (L): -3.449 0.110 -1.658 -0.907 -0.942 -0.252 RESID 55 (L): -0.482 0.020 -1.501 -0.051 -0.140 0.231 RESID 56 (L): -2.220 0.020 -1.318 -0.818 -0.716 0.319 RESID 57 (L): -0.157 0.020 -1.585 -0.136 -0.376 -0.003 RESID 58 (L): -1.387 0.092 -1.682 -0.383 -0.666 0.503 RESID 59 (V): -0.720 -0.084 -0.875 -0.484 -0.770 -0.018 RESID 60 (V): -0.969 -0.010 -1.365 -0.093 0.022 -0.217 RESID 61 (A): -0.052 -0.149 -1.410 0.121 -0.755 0.349 RESID 62 (L): -2.705 0.056 -0.770 -0.043 -0.494 0.522 RESID 63 (G): -0.332 ----- -1.949 -0.129 ----- 0.135 RESID 64 (I): -0.384 -0.069 -0.238 0.546 -0.646 0.803 RESID 65 (G): -0.865 ----- -1.526 0.228 ----- 0.456 RESID 66 (L): 0.315 -0.044 0.182 0.622 -0.603 0.336 RESID 67 (F): 0.914 -0.170 -0.578 0.290 -1.040 0.821 RESID 68 (M): -0.759 -0.108 -0.380 1.014 1.522 -0.221 RESID 69 (R): -1.738 0.121 -1.486 -2.492 0.053 0.306 RESID 70 (R): 0.749 0.108 -2.294 -2.097 -0.279 0.593 RESID 71 (R): -0.877 -0.181 -3.493 -2.624 -1.092 -0.102 RESID 72 (H): -4.197 0.173 -3.275 -3.488 -1.674 -0.521 RESID 73 (I): 0.026 0.313 -1.787 -1.619 1.750 0.461 RESID 74 (V): 1.781 0.250 -2.069 -1.735 0.464 0.381 RESID 75 (R): -0.184 0.402 -1.489 -2.069 1.096 -0.501 RESID 76 (K): -2.940 -0.007 -1.515 -0.812 -0.145 0.102 RESID 77 (R): -1.273 0.114 -1.510 -1.792 0.211 0.134 RESID 78 (T): -0.779 0.009 3.767 -2.110 -0.114 -0.222 RESID 79 (L): -2.612 -0.114 -1.828 -0.784 -0.136 0.109 RESID 80 (R): -1.060 -0.141 -1.924 -0.076 -0.217 0.840 RESID 81 (R): -1.243 -0.055 -1.210 -0.260 -0.644 -0.558 RESID 82 (L): -0.857 0.017 -1.969 -0.558 -0.103 -0.272 RESID 83 (L): -3.472 0.264 -1.370 -1.959 -0.086 -0.247 RESID 84 (Q): 1.519 0.245 -0.660 -1.759 0.386 0.287 RESID 85 (E): 2.291 0.135 -1.751 -1.395 -1.065 0.890 RESID 86 (R): -0.255 0.071 -2.621 -1.849 -1.253 0.378 RESID 87 (E): -1.651 0.048 -0.353 -0.464 -0.625 0.238 RESID 88 (L): -3.517 -0.087 -0.659 -0.648 -0.851 -0.137 RESID 89 (V): -3.067 -0.110 -0.024 -0.169 -0.414 0.062 RESID 90 (E): -2.746 0.111 -0.811 -1.028 -0.460 -0.054 RESID 91 (G): 1.075 ----- -0.022 0.333 ----- -0.163 DATA CS_STAT_INFO N RMS: 2.051 ppm Count: 50 Average Difference: 0.833 +/- 1.893 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 57 Average Difference: -0.026 +/- 0.165 ppm DATA CS_STAT_INFO C RMS: 1.649 ppm Count: 51 Average Difference: 1.278 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 52 Average Difference: 0.764 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 47 Average Difference: 0.267 +/- 0.749 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 50 Average Difference: -0.164 +/- 0.381 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.727 -0.208 RESID 40 (S): C 173.575 173.575 174.727 -1.152 RESID 40 (S): CA 57.827 57.827 57.299 0.528 RESID 40 (S): CB 63.565 63.565 64.407 -0.842 RESID 41 (C): N 121.304 121.304 125.079 -3.775 RESID 41 (C): HA 4.515 4.515 4.477 0.038 RESID 41 (C): C 173.381 173.381 174.656 -1.275 RESID 41 (C): CA 57.990 57.990 59.711 -1.721 RESID 41 (C): CB 27.624 27.624 28.353 -0.729 RESID 41 (C): H 8.537 8.537 8.753 -0.216 RESID 42 (K): N 124.412 124.412 126.533 -2.121 RESID 42 (K): HA 4.331 4.331 4.545 -0.214 RESID 42 (K): C 174.995 174.995 175.181 -0.186 RESID 42 (K): CA 55.674 55.674 56.100 -0.426 RESID 42 (K): CB 32.667 32.667 32.528 0.139 RESID 42 (K): H 8.523 8.523 8.471 0.052 RESID 43 (I): N 121.536 121.536 122.897 -1.361 RESID 43 (I): HA 4.315 4.315 4.540 -0.225 RESID 43 (I): CA 58.346 58.346 57.763 0.583 RESID 43 (I): CB 37.839 37.839 37.547 0.291 RESID 43 (I): H 8.068 8.068 7.944 0.124 RESID 44 (P): HA 4.476 4.476 4.634 -0.158 RESID 44 (P): C 175.819 175.819 176.112 -0.293 RESID 44 (P): CA 62.849 62.849 62.398 0.451 RESID 44 (P): CB 31.778 31.778 32.611 -0.833 RESID 45 (S): N 115.182 115.182 113.351 1.831 RESID 45 (S): HA 4.375 4.375 4.488 -0.113 RESID 45 (S): C 174.800 174.800 176.181 -1.381 RESID 45 (S): CA 58.883 58.883 59.152 -0.269 RESID 45 (S): CB 63.066 63.066 63.683 -0.617 RESID 45 (S): H 8.273 8.273 8.323 -0.050 RESID 46 (I): N 120.326 120.326 121.499 -1.173 RESID 46 (I): HA 4.109 4.109 3.812 0.297 RESID 46 (I): C 174.926 174.926 176.964 -2.038 RESID 46 (I): CA 61.639 61.639 63.880 -2.241 RESID 46 (I): CB 38.101 38.101 37.674 0.427 RESID 46 (I): H 8.160 8.160 8.072 0.088 RESID 47 (A): N 123.385 123.385 120.158 3.227 RESID 47 (A): HA 4.253 4.253 4.495 -0.242 RESID 47 (A): C 176.666 176.666 179.082 -2.416 RESID 47 (A): CA 52.860 52.860 54.693 -1.833 RESID 47 (A): CB 18.600 18.600 18.401 0.199 RESID 47 (A): H 8.081 8.081 8.044 0.037 RESID 48 (T): N 111.397 111.397 113.810 -2.413 RESID 48 (T): HA 4.022 4.022 4.035 -0.013 RESID 48 (T): C 175.201 175.201 176.911 -1.710 RESID 48 (T): CA 63.783 63.783 66.168 -2.385 RESID 48 (T): CB 68.435 68.435 68.552 -0.117 RESID 48 (T): H 7.774 7.774 7.302 0.472 RESID 49 (G): N 108.834 108.834 109.708 -0.874 RESID 49 (G): C 173.850 173.850 176.245 -2.395 RESID 49 (G): CA 46.181 46.181 47.354 -1.173 RESID 49 (G): H 8.451 8.451 8.086 0.365 RESID 50 (M): N 119.573 119.573 120.672 -1.099 RESID 50 (M): HA 4.183 4.183 4.213 -0.030 RESID 50 (M): C 176.826 176.826 178.486 -1.660 RESID 50 (M): CA 58.019 58.019 58.271 -0.252 RESID 50 (M): CB 32.346 32.346 32.068 0.278 RESID 50 (M): H 8.381 8.381 7.679 0.702 RESID 51 (V): N 117.883 117.883 118.749 -0.866 RESID 51 (V): HA 3.562 3.562 3.628 -0.066 RESID 51 (V): C 176.895 176.895 178.152 -1.257 RESID 51 (V): CA 66.560 66.560 66.507 0.053 RESID 51 (V): CB 30.602 30.602 30.426 0.176 RESID 51 (V): H 8.049 8.049 7.977 0.072 RESID 52 (G): N 105.810 105.810 106.992 -1.182 RESID 52 (G): C 173.610 173.610 175.572 -1.962 RESID 52 (G): CA 47.209 47.209 47.527 -0.318 RESID 52 (G): H 8.153 8.153 8.237 -0.084 RESID 53 (A): N 121.783 121.783 124.475 -2.692 RESID 53 (A): HA 3.939 3.939 4.192 -0.253 RESID 53 (A): C 177.811 177.811 179.671 -1.860 RESID 53 (A): CA 54.878 54.878 54.547 0.331 RESID 53 (A): CB 17.801 17.801 18.259 -0.458 RESID 53 (A): H 8.028 8.028 7.696 0.332 RESID 54 (L): N 116.652 116.652 120.091 -3.439 RESID 54 (L): HA 3.976 3.976 3.858 0.118 RESID 54 (L): C 177.570 177.570 179.235 -1.665 RESID 54 (L): CA 57.491 57.491 58.478 -0.987 RESID 54 (L): CB 41.040 41.040 41.976 -0.936 RESID 54 (L): H 7.949 7.949 8.264 -0.315 RESID 55 (L): N 117.915 117.915 118.368 -0.453 RESID 55 (L): HA 3.973 3.973 3.945 0.028 RESID 55 (L): C 177.559 177.559 179.067 -1.508 RESID 55 (L): CA 57.607 57.607 57.658 -0.051 RESID 55 (L): CB 41.063 41.063 41.195 -0.132 RESID 55 (L): H 8.214 8.214 7.973 0.241 RESID 56 (L): N 118.132 118.132 120.363 -2.231 RESID 56 (L): HA 3.926 3.926 3.901 0.025 RESID 56 (L): C 177.479 177.479 178.802 -1.323 RESID 56 (L): CA 57.796 57.796 58.607 -0.811 RESID 56 (L): CB 41.008 41.008 41.716 -0.708 RESID 56 (L): H 8.058 8.058 7.762 0.296 RESID 57 (L): N 118.105 118.105 118.273 -0.168 RESID 57 (L): HA 3.855 3.855 3.824 0.031 RESID 57 (L): C 177.536 177.536 179.110 -1.574 RESID 57 (L): CA 57.934 57.934 58.059 -0.125 RESID 57 (L): CB 40.994 40.994 41.373 -0.379 RESID 57 (L): H 8.111 8.111 8.163 -0.052 RESID 58 (L): N 118.189 118.189 119.726 -1.537 RESID 58 (L): HA 3.951 3.951 3.874 0.077 RESID 58 (L): C 177.593 177.593 179.350 -1.757 RESID 58 (L): CA 57.717 57.717 58.075 -0.358 RESID 58 (L): CB 41.086 41.086 41.660 -0.574 RESID 58 (L): H 8.194 8.194 7.688 0.506 RESID 59 (V): N 117.975 117.975 118.596 -0.621 RESID 59 (V): HA 3.518 3.518 3.673 -0.155 RESID 59 (V): C 177.055 177.055 178.248 -1.193 RESID 59 (V): CA 66.734 66.734 65.708 1.026 RESID 59 (V): CB 30.673 30.673 30.367 0.306 RESID 59 (V): H 8.195 8.195 8.228 -0.033 RESID 60 (V): N 119.320 119.320 121.263 -1.943 RESID 60 (V): HA 3.516 3.516 3.560 -0.044 RESID 60 (V): C 176.712 176.712 177.956 -1.244 RESID 60 (V): CA 66.691 66.691 67.021 -0.330 RESID 60 (V): CB 30.615 30.615 30.548 0.067 RESID 60 (V): H 8.294 8.294 8.610 -0.316 RESID 61 (A): N 121.465 121.465 120.998 0.467 RESID 61 (A): HA 3.903 3.903 4.057 -0.154 RESID 61 (A): C 178.692 178.692 180.052 -1.360 RESID 61 (A): CA 55.266 55.266 55.016 0.250 RESID 61 (A): CB 17.507 17.507 18.212 -0.705 RESID 61 (A): H 8.645 8.645 8.305 0.340 RESID 62 (L): N 117.067 117.067 119.800 -2.733 RESID 62 (L): HA 3.990 3.990 3.909 0.081 RESID 62 (L): C 178.280 178.280 179.007 -0.727 RESID 62 (L): CA 57.597 57.597 57.719 -0.122 RESID 62 (L): CB 41.239 41.239 41.728 -0.489 RESID 62 (L): H 8.513 8.513 8.010 0.503 RESID 63 (G): N 106.939 106.939 107.213 -0.274 RESID 63 (G): C 174.514 174.514 176.413 -1.899 RESID 63 (G): CA 47.296 47.296 47.365 -0.069 RESID 63 (G): H 8.711 8.711 8.541 0.170 RESID 64 (I): N 121.545 121.545 121.894 -0.349 RESID 64 (I): HA 3.716 3.716 3.743 -0.027 RESID 64 (I): C 177.845 177.845 178.042 -0.197 RESID 64 (I): CA 65.205 65.205 64.561 0.644 RESID 64 (I): CB 37.110 37.110 37.702 -0.592 RESID 64 (I): H 8.806 8.806 7.958 0.848 RESID 65 (G): N 107.883 107.883 109.040 -1.157 RESID 65 (G): C 174.617 174.617 176.130 -1.513 RESID 65 (G): CA 47.525 47.525 47.126 0.399 RESID 65 (G): H 8.766 8.766 8.182 0.584 RESID 66 (L): N 121.308 121.308 121.731 -0.423 RESID 66 (L): HA 4.059 4.059 4.001 0.058 RESID 66 (L): C 178.406 178.406 178.289 0.117 RESID 66 (L): CA 57.620 57.620 57.194 0.426 RESID 66 (L): CB 41.391 41.391 41.876 -0.485 RESID 66 (L): H 8.770 8.770 8.405 0.365 RESID 67 (F): N 119.725 119.725 118.836 0.889 RESID 67 (F): HA 4.137 4.137 4.249 -0.112 RESID 67 (F): C 176.929 176.929 177.765 -0.836 RESID 67 (F): CA 61.254 61.254 60.900 0.354 RESID 67 (F): CB 39.058 39.058 39.842 -0.784 RESID 67 (F): H 8.451 8.451 7.602 0.849 RESID 68 (M): N 116.512 116.512 116.971 -0.459 RESID 68 (M): HA 4.066 4.066 4.084 -0.018 RESID 68 (M): C 177.833 177.833 177.980 -0.147 RESID 68 (M): CA 57.873 57.873 56.723 1.150 RESID 68 (M): CB 32.595 32.595 31.072 1.523 RESID 68 (M): H 8.712 8.712 8.632 0.080 RESID 69 (R): N 118.468 118.468 118.292 0.176 RESID 69 (R): HA 4.224 4.224 4.059 0.165 RESID 69 (R): C 177.261 177.261 177.275 -0.014 RESID 69 (R): CA 57.178 57.178 58.251 -1.073 RESID 69 (R): CB 29.641 29.641 29.762 -0.121 RESID 69 (R): H 8.068 8.068 7.458 0.610 RESID 70 (R): N 118.576 118.576 117.131 1.445 RESID 70 (R): HA 4.167 4.167 4.171 -0.004 RESID 70 (R): C 176.128 176.128 178.077 -1.949 RESID 70 (R): CA 56.554 56.554 57.936 -1.382 RESID 70 (R): CB 29.594 29.594 30.250 -0.656 RESID 70 (R): H 8.064 8.064 7.396 0.668 RESID 71 (R): N 116.986 116.986 118.833 -1.847 RESID 71 (R): HA 4.123 4.123 4.318 -0.195 RESID 71 (R): C 175.029 175.029 178.635 -3.606 RESID 71 (R): CA 55.413 55.413 58.351 -2.938 RESID 71 (R): CB 29.588 29.588 30.281 -0.693 RESID 71 (R): H 7.783 7.783 7.699 0.084 RESID 72 (H): N 116.358 116.358 119.422 -3.064 RESID 72 (H): HA 4.487 4.487 4.346 0.141 RESID 72 (H): C 174.045 174.045 176.399 -2.354 RESID 72 (H): CA 55.467 55.467 57.877 -2.410 RESID 72 (H): CB 27.859 27.859 29.233 -1.373 RESID 72 (H): H 7.936 7.936 8.269 -0.333 RESID 73 (I): N 118.896 118.896 115.512 3.384 RESID 73 (I): HA 4.089 4.089 3.914 0.175 RESID 73 (I): C 174.834 174.834 176.993 -2.159 RESID 73 (I): CA 61.309 61.309 62.184 -0.875 RESID 73 (I): CB 38.189 38.189 36.730 1.459 RESID 73 (I): H 8.026 8.026 7.868 0.158 RESID 74 (V): N 120.581 120.581 119.458 1.123 RESID 74 (V): HA 4.154 4.154 3.942 0.212 RESID 74 (V): C 174.457 174.457 176.061 -1.604 RESID 74 (V): CA 61.232 61.232 62.465 -1.233 RESID 74 (V): CB 32.306 32.306 32.075 0.231 RESID 74 (V): H 7.787 7.787 7.500 0.287 RESID 75 (R): N 123.305 123.305 123.234 0.071 RESID 75 (R): HA 4.475 4.475 4.084 0.391 RESID 75 (R): C 176.277 176.277 177.561 -1.284 RESID 75 (R): CA 55.121 55.121 56.212 -1.091 RESID 75 (R): CB 30.602 30.602 29.549 1.053 RESID 75 (R): H 8.261 8.261 8.504 -0.243 RESID 76 (K): N 122.958 122.958 125.610 -2.652 RESID 76 (K): HA 4.005 4.005 3.880 0.125 RESID 76 (K): C 177.261 177.261 178.623 -1.362 RESID 76 (K): CA 58.744 58.744 59.699 -0.955 RESID 76 (K): CB 31.938 31.938 31.886 0.052 RESID 76 (K): H 8.867 8.867 8.685 0.182 RESID 77 (R): N 118.550 118.550 118.992 -0.442 RESID 77 (R): HA 4.167 4.167 4.012 0.155 RESID 77 (R): C 176.700 176.700 178.256 -1.556 RESID 77 (R): CA 57.609 57.609 59.628 -2.019 RESID 77 (R): CB 29.917 29.917 29.877 0.040 RESID 77 (R): H 8.507 8.507 8.557 -0.050 RESID 78 (T): N 115.063 115.063 117.103 -2.040 RESID 78 (T): HA 4.081 4.081 3.944 0.137 RESID 78 (T): C 180.111 180.111 176.615 3.496 RESID 78 (T): CA 63.685 63.685 66.338 -2.653 RESID 78 (T): CB 68.405 68.405 68.402 0.003 RESID 78 (T): H 7.559 7.559 7.676 -0.117 RESID 79 (L): N 118.267 118.267 120.728 -2.461 RESID 79 (L): HA 4.051 4.051 4.114 -0.063 RESID 79 (L): C 177.330 177.330 179.029 -1.699 RESID 79 (L): CA 57.161 57.161 57.605 -0.444 RESID 79 (L): CB 40.992 40.992 40.803 0.189 RESID 79 (L): H 8.035 8.035 7.679 0.356 RESID 80 (R): N 117.320 117.320 119.515 -2.195 RESID 80 (R): HA 3.898 3.898 3.956 -0.058 RESID 80 (R): C 177.295 177.295 178.926 -1.631 RESID 80 (R): CA 58.897 58.897 59.199 -0.302 RESID 80 (R): CB 29.419 29.419 29.726 -0.307 RESID 80 (R): H 8.260 8.260 7.819 0.441 RESID 81 (R): N 118.403 118.403 118.760 -0.357 RESID 81 (R): HA 4.160 4.160 4.083 0.077 RESID 81 (R): C 177.559 177.559 178.944 -1.385 RESID 81 (R): CA 57.896 57.896 59.269 -1.373 RESID 81 (R): CB 29.390 29.390 30.045 -0.655 RESID 81 (R): H 7.767 7.767 8.383 -0.616 RESID 82 (L): N 119.452 119.452 120.300 -0.848 RESID 82 (L): HA 4.122 4.122 4.038 0.084 RESID 82 (L): C 177.501 177.501 178.863 -1.362 RESID 82 (L): CA 57.080 57.080 57.675 -0.595 RESID 82 (L): CB 41.619 41.619 41.876 -0.257 RESID 82 (L): H 7.892 7.892 7.453 0.439 RESID 83 (L): N 116.322 116.322 119.446 -3.124 RESID 83 (L): HA 4.132 4.132 3.824 0.308 RESID 83 (L): C 177.513 177.513 179.089 -1.576 RESID 83 (L): CA 56.148 56.148 57.942 -1.794 RESID 83 (L): CB 41.522 41.522 41.419 0.103 RESID 83 (L): H 7.785 7.785 7.703 0.082 RESID 84 (Q): N 117.962 117.962 116.441 1.521 RESID 84 (Q): HA 4.217 4.217 3.978 0.239 RESID 84 (Q): C 176.963 176.963 177.713 -0.750 RESID 84 (Q): CA 56.883 56.883 58.694 -1.810 RESID 84 (Q): CB 28.679 28.679 28.484 0.195 RESID 84 (Q): H 8.022 8.022 7.577 0.445 RESID 85 (E): N 119.377 119.377 116.713 2.664 RESID 85 (E): HA 4.250 4.250 4.400 -0.150 RESID 85 (E): C 176.300 176.300 178.135 -1.835 RESID 85 (E): CA 56.834 56.834 57.341 -0.507 RESID 85 (E): CB 28.778 28.778 29.817 -1.039 RESID 85 (E): H 8.266 8.266 7.538 0.728 RESID 86 (R): N 118.389 118.389 118.018 0.371 RESID 86 (R): HA 4.230 4.230 4.218 0.012 RESID 86 (R): C 175.018 175.018 175.864 -0.846 RESID 86 (R): CA 56.158 56.158 56.956 -0.798 RESID 86 (R): CB 29.596 29.596 30.764 -1.167 RESID 86 (R): H 7.854 7.854 7.633 0.221 RESID 87 (E): N 117.855 117.855 115.847 2.008 RESID 87 (E): HA 4.202 4.202 4.058 0.144 RESID 87 (E): C 175.578 175.578 175.702 -0.124 RESID 87 (E): CA 56.448 56.448 57.267 -0.819 RESID 87 (E): CB 29.631 29.631 26.884 2.747 RESID 87 (E): H 8.092 8.092 7.996 0.096 RESID 88 (L): N 120.769 120.769 119.208 1.561 RESID 88 (L): HA 4.305 4.305 4.463 -0.158 RESID 88 (L): C 176.254 176.254 176.695 -0.441 RESID 88 (L): CA 55.268 55.268 55.338 -0.070 RESID 88 (L): CB 42.121 42.121 43.549 -1.428 RESID 88 (L): H 8.094 8.094 8.029 0.065 RESID 89 (V): N 116.879 116.879 119.067 -2.188 RESID 89 (V): HA 4.170 4.170 4.229 -0.059 RESID 89 (V): C 175.075 175.075 175.788 -0.713 RESID 89 (V): CA 61.217 61.217 61.716 -0.499 RESID 89 (V): CB 32.773 32.773 32.813 -0.040 RESID 89 (V): H 7.683 7.683 7.969 -0.286 RESID 90 (E): N 123.265 123.265 124.432 -1.167 RESID 90 (E): HA 4.297 4.297 4.087 0.210 RESID 90 (E): C 176.071 176.071 177.621 -1.550 RESID 90 (E): CA 56.148 56.148 57.976 -1.828 RESID 90 (E): CB 29.781 29.781 29.954 -0.173 RESID 90 (E): H 8.401 8.401 8.837 -0.436 RESID 91 (G): N 110.143 110.143 106.701 3.442 RESID 91 (G): C 172.991 172.991 173.561 -0.570 RESID 91 (G): CA 44.869 44.869 44.302 0.567 RESID 91 (G): H 8.328 8.328 7.993 0.335 N HA C CA CB H RESID 41 (C): -3.775 0.038 -1.275 -1.721 -0.729 -0.216 RESID 42 (K): -2.121 -0.214 -0.186 -0.426 0.139 0.052 RESID 43 (I): -1.361 -0.225 ----- 0.583 0.291 0.124 RESID 44 (P): ----- -0.158 -0.293 0.451 -0.833 ----- RESID 45 (S): 1.831 -0.113 -1.381 -0.269 -0.617 -0.050 RESID 46 (I): -1.173 0.297 -2.038 -2.241 0.427 0.088 RESID 47 (A): 3.227 -0.242 -2.416 -1.833 0.199 0.037 RESID 48 (T): -2.413 -0.013 -1.710 -2.385 -0.117 0.472 RESID 49 (G): -0.874 ----- -2.395 -1.173 ----- 0.365 RESID 50 (M): -1.099 -0.030 -1.660 -0.252 0.278 0.702 RESID 51 (V): -0.866 -0.066 -1.257 0.053 0.176 0.072 RESID 52 (G): -1.182 ----- -1.962 -0.318 ----- -0.084 RESID 53 (A): -2.692 -0.253 -1.860 0.331 -0.458 0.332 RESID 54 (L): -3.439 0.118 -1.665 -0.987 -0.936 -0.315 RESID 55 (L): -0.453 0.028 -1.508 -0.051 -0.132 0.241 RESID 56 (L): -2.231 0.025 -1.323 -0.811 -0.708 0.296 RESID 57 (L): -0.168 0.031 -1.574 -0.125 -0.379 -0.052 RESID 58 (L): -1.537 0.077 -1.757 -0.358 -0.574 0.506 RESID 59 (V): -0.621 -0.155 -1.193 1.026 0.306 -0.033 RESID 60 (V): -1.943 -0.044 -1.244 -0.330 0.067 -0.316 RESID 61 (A): 0.467 -0.154 -1.360 0.250 -0.705 0.340 RESID 62 (L): -2.733 0.081 -0.727 -0.122 -0.489 0.503 RESID 63 (G): -0.274 ----- -1.899 -0.069 ----- 0.170 RESID 64 (I): -0.349 -0.027 -0.197 0.644 -0.592 0.848 RESID 65 (G): -1.157 ----- -1.513 0.399 ----- 0.584 RESID 66 (L): -0.423 0.058 0.117 0.426 -0.485 0.365 RESID 67 (F): 0.889 -0.112 -0.836 0.354 -0.784 0.849 RESID 68 (M): -0.459 -0.018 -0.147 1.150 1.523 0.080 RESID 69 (R): 0.176 0.165 -0.014 -1.073 -0.121 0.610 RESID 70 (R): 1.445 -0.004 -1.949 -1.382 -0.656 0.668 RESID 71 (R): -1.847 -0.195 -3.606 -2.938 -0.693 0.084 RESID 72 (H): -3.064 0.141 -2.354 -2.410 -1.373 -0.333 RESID 73 (I): 3.384 0.175 -2.159 -0.875 1.459 0.158 RESID 74 (V): 1.123 0.212 -1.604 -1.233 0.231 0.287 RESID 75 (R): 0.071 0.391 -1.284 -1.091 1.053 -0.243 RESID 76 (K): -2.652 0.125 -1.362 -0.955 0.052 0.182 RESID 77 (R): -0.442 0.155 -1.556 -2.019 0.040 -0.050 RESID 78 (T): -2.040 0.137 3.496 -2.653 0.003 -0.117 RESID 79 (L): -2.461 -0.063 -1.699 -0.444 0.189 0.356 RESID 80 (R): -2.195 -0.058 -1.631 -0.302 -0.307 0.441 RESID 81 (R): -0.357 0.077 -1.385 -1.373 -0.655 -0.616 RESID 82 (L): -0.848 0.084 -1.362 -0.595 -0.257 0.439 RESID 83 (L): -3.124 0.308 -1.576 -1.794 0.103 0.082 RESID 84 (Q): 1.521 0.239 -0.750 -1.810 0.195 0.445 RESID 85 (E): 2.664 -0.150 -1.835 -0.507 -1.039 0.728 RESID 86 (R): 0.371 0.012 -0.846 -0.798 -1.167 0.221 RESID 87 (E): 2.008 0.144 -0.124 -0.819 2.747 0.096 RESID 88 (L): 1.561 -0.158 -0.441 -0.070 -1.428 0.065 RESID 89 (V): -2.188 -0.059 -0.713 -0.499 -0.040 -0.286 RESID 90 (E): -1.167 0.210 -1.550 -1.828 -0.173 -0.436 RESID 91 (G): 3.442 ----- -0.570 0.567 ----- 0.335 DATA CS_STAT_INFO N RMS: 1.905 ppm Count: 50 Average Difference: 0.631 +/- 1.816 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 57 Average Difference: -0.029 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 1.580 ppm Count: 51 Average Difference: 1.241 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 52 Average Difference: 0.657 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.772 ppm Count: 47 Average Difference: 0.166 +/- 0.762 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 50 Average Difference: -0.182 +/- 0.337 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 40 (S): HA 4.519 4.519 4.883 -0.364 RESID 40 (S): C 173.575 173.575 173.556 0.019 RESID 40 (S): CA 57.827 57.827 58.402 -0.575 RESID 40 (S): CB 63.565 63.565 63.386 0.179 RESID 41 (C): N 121.304 121.304 121.877 -0.573 RESID 41 (C): HA 4.515 4.515 4.859 -0.344 RESID 41 (C): C 173.381 173.381 173.899 -0.518 RESID 41 (C): CA 57.990 57.990 57.933 0.057 RESID 41 (C): CB 27.624 27.624 30.469 -2.845 RESID 41 (C): H 8.537 8.537 8.119 0.418 RESID 42 (K): N 124.412 124.412 120.850 3.562 RESID 42 (K): HA 4.331 4.331 4.549 -0.218 RESID 42 (K): C 174.995 174.995 175.128 -0.133 RESID 42 (K): CA 55.674 55.674 55.889 -0.215 RESID 42 (K): CB 32.667 32.667 32.766 -0.099 RESID 42 (K): H 8.523 8.523 8.302 0.221 RESID 43 (I): N 121.536 121.536 124.930 -3.394 RESID 43 (I): HA 4.315 4.315 4.659 -0.344 RESID 43 (I): CA 58.346 58.346 58.771 -0.425 RESID 43 (I): CB 37.839 37.839 39.281 -1.442 RESID 43 (I): H 8.068 8.068 8.543 -0.475 RESID 44 (P): HA 4.476 4.476 4.643 -0.167 RESID 44 (P): C 175.819 175.819 175.779 0.040 RESID 44 (P): CA 62.849 62.849 62.591 0.258 RESID 44 (P): CB 31.778 31.778 32.602 -0.824 RESID 45 (S): N 115.182 115.182 112.881 2.301 RESID 45 (S): HA 4.375 4.375 4.531 -0.156 RESID 45 (S): C 174.800 174.800 175.975 -1.175 RESID 45 (S): CA 58.883 58.883 59.800 -0.917 RESID 45 (S): CB 63.066 63.066 63.656 -0.590 RESID 45 (S): H 8.273 8.273 8.299 -0.026 RESID 46 (I): N 120.326 120.326 120.486 -0.160 RESID 46 (I): HA 4.109 4.109 3.918 0.191 RESID 46 (I): C 174.926 174.926 176.878 -1.952 RESID 46 (I): CA 61.639 61.639 62.947 -1.308 RESID 46 (I): CB 38.101 38.101 37.755 0.346 RESID 46 (I): H 8.160 8.160 7.940 0.220 RESID 47 (A): N 123.385 123.385 119.978 3.407 RESID 47 (A): HA 4.253 4.253 4.616 -0.363 RESID 47 (A): C 176.666 176.666 178.431 -1.765 RESID 47 (A): CA 52.860 52.860 53.611 -0.751 RESID 47 (A): CB 18.600 18.600 18.488 0.112 RESID 47 (A): H 8.081 8.081 8.075 0.006 RESID 48 (T): N 111.397 111.397 114.906 -3.509 RESID 48 (T): HA 4.022 4.022 3.953 0.069 RESID 48 (T): C 175.201 175.201 176.621 -1.420 RESID 48 (T): CA 63.783 63.783 66.616 -2.833 RESID 48 (T): CB 68.435 68.435 68.649 -0.214 RESID 48 (T): H 7.774 7.774 7.624 0.150 RESID 49 (G): N 108.834 108.834 109.405 -0.571 RESID 49 (G): C 173.850 173.850 176.196 -2.346 RESID 49 (G): CA 46.181 46.181 47.297 -1.116 RESID 49 (G): H 8.451 8.451 8.033 0.418 RESID 50 (M): N 119.573 119.573 120.327 -0.754 RESID 50 (M): HA 4.183 4.183 4.186 -0.003 RESID 50 (M): C 176.826 176.826 178.565 -1.739 RESID 50 (M): CA 58.019 58.019 57.960 0.059 RESID 50 (M): CB 32.346 32.346 31.993 0.353 RESID 50 (M): H 8.381 8.381 7.854 0.527 RESID 51 (V): N 117.883 117.883 119.099 -1.216 RESID 51 (V): HA 3.562 3.562 3.591 -0.029 RESID 51 (V): C 176.895 176.895 177.884 -0.989 RESID 51 (V): CA 66.560 66.560 67.623 -1.063 RESID 51 (V): CB 30.602 30.602 31.042 -0.440 RESID 51 (V): H 8.049 8.049 7.867 0.182 RESID 52 (G): N 105.810 105.810 106.369 -0.559 RESID 52 (G): C 173.610 173.610 175.511 -1.901 RESID 52 (G): CA 47.209 47.209 47.521 -0.312 RESID 52 (G): H 8.153 8.153 8.150 0.003 RESID 53 (A): N 121.783 121.783 124.372 -2.589 RESID 53 (A): HA 3.939 3.939 4.219 -0.280 RESID 53 (A): C 177.811 177.811 179.661 -1.850 RESID 53 (A): CA 54.878 54.878 54.520 0.358 RESID 53 (A): CB 17.801 17.801 18.240 -0.439 RESID 53 (A): H 8.028 8.028 7.706 0.322 RESID 54 (L): N 116.652 116.652 120.022 -3.370 RESID 54 (L): HA 3.976 3.976 3.867 0.109 RESID 54 (L): C 177.570 177.570 179.236 -1.666 RESID 54 (L): CA 57.491 57.491 58.214 -0.723 RESID 54 (L): CB 41.040 41.040 41.952 -0.912 RESID 54 (L): H 7.949 7.949 8.201 -0.252 RESID 55 (L): N 117.915 117.915 118.398 -0.483 RESID 55 (L): HA 3.973 3.973 3.954 0.019 RESID 55 (L): C 177.559 177.559 179.063 -1.504 RESID 55 (L): CA 57.607 57.607 57.656 -0.049 RESID 55 (L): CB 41.063 41.063 41.235 -0.172 RESID 55 (L): H 8.214 8.214 7.987 0.227 RESID 56 (L): N 118.132 118.132 120.336 -2.204 RESID 56 (L): HA 3.926 3.926 3.898 0.028 RESID 56 (L): C 177.479 177.479 178.794 -1.315 RESID 56 (L): CA 57.796 57.796 58.638 -0.842 RESID 56 (L): CB 41.008 41.008 41.763 -0.755 RESID 56 (L): H 8.058 8.058 7.718 0.340 RESID 57 (L): N 118.105 118.105 118.249 -0.144 RESID 57 (L): HA 3.855 3.855 3.833 0.022 RESID 57 (L): C 177.536 177.536 179.116 -1.580 RESID 57 (L): CA 57.934 57.934 58.055 -0.121 RESID 57 (L): CB 40.994 40.994 41.372 -0.378 RESID 57 (L): H 8.111 8.111 8.102 0.009 RESID 58 (L): N 118.189 118.189 119.602 -1.413 RESID 58 (L): HA 3.951 3.951 3.872 0.079 RESID 58 (L): C 177.593 177.593 179.326 -1.733 RESID 58 (L): CA 57.717 57.717 58.121 -0.404 RESID 58 (L): CB 41.086 41.086 41.671 -0.585 RESID 58 (L): H 8.194 8.194 7.629 0.565 RESID 59 (V): N 117.975 117.975 118.593 -0.618 RESID 59 (V): HA 3.518 3.518 3.585 -0.067 RESID 59 (V): C 177.055 177.055 178.119 -1.064 RESID 59 (V): CA 66.734 66.734 66.686 0.049 RESID 59 (V): CB 30.673 30.673 31.245 -0.572 RESID 59 (V): H 8.195 8.195 8.259 -0.064 RESID 60 (V): N 119.320 119.320 120.764 -1.444 RESID 60 (V): HA 3.516 3.516 3.551 -0.035 RESID 60 (V): C 176.712 176.712 178.083 -1.371 RESID 60 (V): CA 66.691 66.691 66.934 -0.243 RESID 60 (V): CB 30.615 30.615 30.584 0.031 RESID 60 (V): H 8.294 8.294 8.604 -0.310 RESID 61 (A): N 121.465 121.465 121.490 -0.025 RESID 61 (A): HA 3.903 3.903 4.043 -0.140 RESID 61 (A): C 178.692 178.692 180.097 -1.405 RESID 61 (A): CA 55.266 55.266 55.116 0.150 RESID 61 (A): CB 17.507 17.507 18.274 -0.767 RESID 61 (A): H 8.645 8.645 8.254 0.391 RESID 62 (L): N 117.067 117.067 119.768 -2.701 RESID 62 (L): HA 3.990 3.990 3.919 0.071 RESID 62 (L): C 178.280 178.280 179.020 -0.740 RESID 62 (L): CA 57.597 57.597 57.666 -0.069 RESID 62 (L): CB 41.239 41.239 41.731 -0.492 RESID 62 (L): H 8.513 8.513 8.011 0.502 RESID 63 (G): N 106.939 106.939 107.275 -0.336 RESID 63 (G): C 174.514 174.514 176.414 -1.900 RESID 63 (G): CA 47.296 47.296 47.385 -0.089 RESID 63 (G): H 8.711 8.711 8.585 0.126 RESID 64 (I): N 121.545 121.545 121.895 -0.350 RESID 64 (I): HA 3.716 3.716 3.749 -0.033 RESID 64 (I): C 177.845 177.845 178.039 -0.194 RESID 64 (I): CA 65.205 65.205 64.576 0.629 RESID 64 (I): CB 37.110 37.110 37.710 -0.600 RESID 64 (I): H 8.806 8.806 7.993 0.813 RESID 65 (G): N 107.883 107.883 109.082 -1.199 RESID 65 (G): C 174.617 174.617 176.144 -1.527 RESID 65 (G): CA 47.525 47.525 47.161 0.364 RESID 65 (G): H 8.766 8.766 8.204 0.562 RESID 66 (L): N 121.308 121.308 121.043 0.265 RESID 66 (L): HA 4.059 4.059 3.978 0.081 RESID 66 (L): C 178.406 178.406 177.631 0.775 RESID 66 (L): CA 57.620 57.620 57.134 0.486 RESID 66 (L): CB 41.391 41.391 41.999 -0.608 RESID 66 (L): H 8.770 8.770 8.370 0.400 RESID 67 (F): N 119.725 119.725 117.339 2.386 RESID 67 (F): HA 4.137 4.137 4.207 -0.070 RESID 67 (F): C 176.929 176.929 178.020 -1.091 RESID 67 (F): CA 61.254 61.254 60.857 0.397 RESID 67 (F): CB 39.058 39.058 40.020 -0.962 RESID 67 (F): H 8.451 8.451 7.563 0.888 RESID 68 (M): N 116.512 116.512 116.844 -0.332 RESID 68 (M): HA 4.066 4.066 4.054 0.012 RESID 68 (M): C 177.833 177.833 177.972 -0.139 RESID 68 (M): CA 57.873 57.873 56.870 1.003 RESID 68 (M): CB 32.595 32.595 31.115 1.480 RESID 68 (M): H 8.712 8.712 8.642 0.070 RESID 69 (R): N 118.468 118.468 118.281 0.187 RESID 69 (R): HA 4.224 4.224 4.192 0.032 RESID 69 (R): C 177.261 177.261 177.739 -0.478 RESID 69 (R): CA 57.178 57.178 58.004 -0.826 RESID 69 (R): CB 29.641 29.641 29.831 -0.190 RESID 69 (R): H 8.068 8.068 7.492 0.576 RESID 70 (R): N 118.576 118.576 118.275 0.301 RESID 70 (R): HA 4.167 4.167 4.137 0.030 RESID 70 (R): C 176.128 176.128 177.702 -1.574 RESID 70 (R): CA 56.554 56.554 58.148 -1.594 RESID 70 (R): CB 29.594 29.594 29.856 -0.262 RESID 70 (R): H 8.064 8.064 7.456 0.608 RESID 71 (R): N 116.986 116.986 117.803 -0.817 RESID 71 (R): HA 4.123 4.123 4.399 -0.276 RESID 71 (R): C 175.029 175.029 178.448 -3.419 RESID 71 (R): CA 55.413 55.413 57.611 -2.199 RESID 71 (R): CB 29.588 29.588 30.522 -0.934 RESID 71 (R): H 7.783 7.783 7.873 -0.090 RESID 72 (H): N 116.358 116.358 119.982 -3.624 RESID 72 (H): HA 4.487 4.487 4.314 0.173 RESID 72 (H): C 174.045 174.045 176.054 -2.009 RESID 72 (H): CA 55.467 55.467 57.843 -2.376 RESID 72 (H): CB 27.859 27.859 29.799 -1.940 RESID 72 (H): H 7.936 7.936 7.678 0.258 RESID 73 (I): N 118.896 118.896 116.885 2.011 RESID 73 (I): HA 4.089 4.089 3.857 0.232 RESID 73 (I): C 174.834 174.834 176.816 -1.982 RESID 73 (I): CA 61.309 61.309 62.093 -0.784 RESID 73 (I): CB 38.189 38.189 37.105 1.085 RESID 73 (I): H 8.026 8.026 7.960 0.066 RESID 74 (V): N 120.581 120.581 119.348 1.233 RESID 74 (V): HA 4.154 4.154 3.869 0.285 RESID 74 (V): C 174.457 174.457 175.859 -1.402 RESID 74 (V): CA 61.232 61.232 62.849 -1.617 RESID 74 (V): CB 32.306 32.306 32.155 0.151 RESID 74 (V): H 7.787 7.787 7.474 0.313 RESID 75 (R): N 123.305 123.305 123.443 -0.138 RESID 75 (R): HA 4.475 4.475 4.053 0.422 RESID 75 (R): C 176.277 176.277 177.978 -1.701 RESID 75 (R): CA 55.121 55.121 56.481 -1.360 RESID 75 (R): CB 30.602 30.602 29.608 0.994 RESID 75 (R): H 8.261 8.261 8.393 -0.132 RESID 76 (K): N 122.958 122.958 125.894 -2.936 RESID 76 (K): HA 4.005 4.005 3.881 0.124 RESID 76 (K): C 177.261 177.261 178.668 -1.407 RESID 76 (K): CA 58.744 58.744 58.968 -0.224 RESID 76 (K): CB 31.938 31.938 32.017 -0.079 RESID 76 (K): H 8.867 8.867 8.761 0.106 RESID 77 (R): N 118.550 118.550 118.887 -0.337 RESID 77 (R): HA 4.167 4.167 4.128 0.039 RESID 77 (R): C 176.700 176.700 178.452 -1.752 RESID 77 (R): CA 57.609 57.609 58.805 -1.196 RESID 77 (R): CB 29.917 29.917 29.372 0.545 RESID 77 (R): H 8.507 8.507 8.490 0.017 RESID 78 (T): N 115.063 115.063 117.371 -2.308 RESID 78 (T): HA 4.081 4.081 3.913 0.168 RESID 78 (T): C 180.111 180.111 176.382 3.729 RESID 78 (T): CA 63.685 63.685 66.638 -2.953 RESID 78 (T): CB 68.405 68.405 68.360 0.045 RESID 78 (T): H 7.559 7.559 7.899 -0.340 RESID 79 (L): N 118.267 118.267 119.996 -1.729 RESID 79 (L): HA 4.051 4.051 3.986 0.065 RESID 79 (L): C 177.330 177.330 179.137 -1.807 RESID 79 (L): CA 57.161 57.161 58.237 -1.076 RESID 79 (L): CB 40.992 40.992 41.204 -0.212 RESID 79 (L): H 8.035 8.035 7.811 0.224 RESID 80 (R): N 117.320 117.320 118.394 -1.074 RESID 80 (R): HA 3.898 3.898 4.094 -0.196 RESID 80 (R): C 177.295 177.295 178.854 -1.559 RESID 80 (R): CA 58.897 58.897 58.846 0.051 RESID 80 (R): CB 29.419 29.419 29.552 -0.133 RESID 80 (R): H 8.260 8.260 7.250 1.010 RESID 81 (R): N 118.403 118.403 119.962 -1.559 RESID 81 (R): HA 4.160 4.160 4.106 0.054 RESID 81 (R): C 177.559 177.559 178.915 -1.356 RESID 81 (R): CA 57.896 57.896 58.809 -0.913 RESID 81 (R): CB 29.390 29.390 29.950 -0.560 RESID 81 (R): H 7.767 7.767 8.158 -0.391 RESID 82 (L): N 119.452 119.452 119.638 -0.186 RESID 82 (L): HA 4.122 4.122 4.107 0.015 RESID 82 (L): C 177.501 177.501 179.113 -1.612 RESID 82 (L): CA 57.080 57.080 57.591 -0.511 RESID 82 (L): CB 41.619 41.619 41.873 -0.255 RESID 82 (L): H 7.892 7.892 8.033 -0.141 RESID 83 (L): N 116.322 116.322 119.407 -3.085 RESID 83 (L): HA 4.132 4.132 3.828 0.304 RESID 83 (L): C 177.513 177.513 178.939 -1.426 RESID 83 (L): CA 56.148 56.148 58.003 -1.855 RESID 83 (L): CB 41.522 41.522 41.332 0.190 RESID 83 (L): H 7.785 7.785 7.473 0.312 RESID 84 (Q): N 117.962 117.962 117.554 0.408 RESID 84 (Q): HA 4.217 4.217 3.906 0.311 RESID 84 (Q): C 176.963 176.963 178.033 -1.070 RESID 84 (Q): CA 56.883 56.883 59.152 -2.269 RESID 84 (Q): CB 28.679 28.679 28.617 0.062 RESID 84 (Q): H 8.022 8.022 7.648 0.374 RESID 85 (E): N 119.377 119.377 116.796 2.581 RESID 85 (E): HA 4.250 4.250 4.140 0.110 RESID 85 (E): C 176.300 176.300 178.484 -2.184 RESID 85 (E): CA 56.834 56.834 58.049 -1.215 RESID 85 (E): CB 28.778 28.778 29.626 -0.848 RESID 85 (E): H 8.266 8.266 7.435 0.831 RESID 86 (R): N 118.389 118.389 119.084 -0.695 RESID 86 (R): HA 4.230 4.230 4.250 -0.020 RESID 86 (R): C 175.018 175.018 177.263 -2.245 RESID 86 (R): CA 56.158 56.158 57.541 -1.383 RESID 86 (R): CB 29.596 29.596 31.044 -1.448 RESID 86 (R): H 7.854 7.854 7.552 0.302 RESID 87 (E): N 117.855 117.855 119.689 -1.834 RESID 87 (E): HA 4.202 4.202 4.367 -0.165 RESID 87 (E): C 175.578 175.578 176.734 -1.156 RESID 87 (E): CA 56.448 56.448 55.906 0.542 RESID 87 (E): CB 29.631 29.631 29.765 -0.134 RESID 87 (E): H 8.092 8.092 8.362 -0.270 RESID 88 (L): N 120.769 120.769 125.483 -4.714 RESID 88 (L): HA 4.305 4.305 4.312 -0.007 RESID 88 (L): C 176.254 176.254 177.590 -1.336 RESID 88 (L): CA 55.268 55.268 56.227 -0.959 RESID 88 (L): CB 42.121 42.121 43.010 -0.889 RESID 88 (L): H 8.094 8.094 8.579 -0.485 RESID 89 (V): N 116.879 116.879 118.566 -1.687 RESID 89 (V): HA 4.170 4.170 4.218 -0.048 RESID 89 (V): C 175.075 175.075 174.745 0.330 RESID 89 (V): CA 61.217 61.217 61.490 -0.273 RESID 89 (V): CB 32.773 32.773 32.091 0.682 RESID 89 (V): H 7.683 7.683 7.693 -0.010 RESID 90 (E): N 123.265 123.265 127.114 -3.849 RESID 90 (E): HA 4.297 4.297 4.502 -0.205 RESID 90 (E): C 176.071 176.071 176.934 -0.863 RESID 90 (E): CA 56.148 56.148 56.162 -0.014 RESID 90 (E): CB 29.781 29.781 30.532 -0.751 RESID 90 (E): H 8.401 8.401 8.468 -0.067 RESID 91 (G): N 110.143 110.143 112.825 -2.682 RESID 91 (G): C 172.991 172.991 174.324 -1.333 RESID 91 (G): CA 44.869 44.869 44.471 0.398 RESID 91 (G): H 8.328 8.328 8.533 -0.205 N HA C CA CB H RESID 41 (C): -0.573 -0.344 -0.518 0.057 -2.845 0.418 RESID 42 (K): 3.562 -0.218 -0.133 -0.215 -0.099 0.221 RESID 43 (I): -3.394 -0.344 ----- -0.425 -1.442 -0.475 RESID 44 (P): ----- -0.167 0.040 0.258 -0.824 ----- RESID 45 (S): 2.301 -0.156 -1.175 -0.917 -0.590 -0.026 RESID 46 (I): -0.160 0.191 -1.952 -1.308 0.346 0.220 RESID 47 (A): 3.407 -0.363 -1.765 -0.751 0.112 0.006 RESID 48 (T): -3.509 0.069 -1.420 -2.833 -0.214 0.150 RESID 49 (G): -0.571 ----- -2.346 -1.116 ----- 0.418 RESID 50 (M): -0.754 -0.003 -1.739 0.059 0.353 0.527 RESID 51 (V): -1.216 -0.029 -0.989 -1.063 -0.440 0.182 RESID 52 (G): -0.559 ----- -1.901 -0.312 ----- 0.003 RESID 53 (A): -2.589 -0.280 -1.850 0.358 -0.439 0.322 RESID 54 (L): -3.370 0.109 -1.666 -0.723 -0.912 -0.252 RESID 55 (L): -0.483 0.019 -1.504 -0.049 -0.172 0.227 RESID 56 (L): -2.204 0.028 -1.315 -0.842 -0.755 0.340 RESID 57 (L): -0.144 0.022 -1.580 -0.121 -0.378 0.009 RESID 58 (L): -1.413 0.079 -1.733 -0.404 -0.585 0.565 RESID 59 (V): -0.618 -0.067 -1.064 0.049 -0.572 -0.064 RESID 60 (V): -1.444 -0.035 -1.371 -0.243 0.031 -0.310 RESID 61 (A): -0.025 -0.140 -1.405 0.150 -0.767 0.391 RESID 62 (L): -2.701 0.071 -0.740 -0.069 -0.492 0.502 RESID 63 (G): -0.336 ----- -1.900 -0.089 ----- 0.126 RESID 64 (I): -0.350 -0.033 -0.194 0.629 -0.600 0.813 RESID 65 (G): -1.199 ----- -1.527 0.364 ----- 0.562 RESID 66 (L): 0.265 0.081 0.775 0.486 -0.608 0.400 RESID 67 (F): 2.386 -0.070 -1.091 0.397 -0.962 0.888 RESID 68 (M): -0.332 0.012 -0.139 1.003 1.480 0.070 RESID 69 (R): 0.187 0.032 -0.478 -0.826 -0.190 0.576 RESID 70 (R): 0.301 0.030 -1.574 -1.594 -0.262 0.608 RESID 71 (R): -0.817 -0.276 -3.419 -2.199 -0.934 -0.090 RESID 72 (H): -3.624 0.173 -2.009 -2.376 -1.940 0.258 RESID 73 (I): 2.011 0.232 -1.982 -0.784 1.085 0.066 RESID 74 (V): 1.233 0.285 -1.402 -1.617 0.151 0.313 RESID 75 (R): -0.138 0.422 -1.701 -1.360 0.994 -0.132 RESID 76 (K): -2.936 0.124 -1.407 -0.224 -0.079 0.106 RESID 77 (R): -0.337 0.039 -1.752 -1.196 0.545 0.017 RESID 78 (T): -2.308 0.168 3.729 -2.953 0.045 -0.340 RESID 79 (L): -1.729 0.065 -1.807 -1.076 -0.212 0.224 RESID 80 (R): -1.074 -0.196 -1.559 0.051 -0.133 1.010 RESID 81 (R): -1.559 0.054 -1.356 -0.913 -0.560 -0.391 RESID 82 (L): -0.186 0.015 -1.612 -0.511 -0.255 -0.141 RESID 83 (L): -3.085 0.304 -1.426 -1.855 0.190 0.312 RESID 84 (Q): 0.408 0.311 -1.070 -2.269 0.062 0.374 RESID 85 (E): 2.581 0.110 -2.184 -1.215 -0.848 0.831 RESID 86 (R): -0.695 -0.020 -2.245 -1.383 -1.448 0.302 RESID 87 (E): -1.834 -0.165 -1.156 0.542 -0.134 -0.270 RESID 88 (L): -4.714 -0.007 -1.336 -0.959 -0.889 -0.485 RESID 89 (V): -1.687 -0.048 0.330 -0.273 0.682 -0.010 RESID 90 (E): -3.849 -0.205 -0.863 -0.014 -0.751 -0.067 RESID 91 (G): -2.682 ----- -1.333 0.398 ----- -0.205 DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 50 Average Difference: 0.851 +/- 1.864 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 57 Average Difference: -0.014 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 1.583 ppm Count: 51 Average Difference: 1.212 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 52 Average Difference: 0.632 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.815 ppm Count: 47 Average Difference: 0.342 +/- 0.748 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 50 Average Difference: -0.182 +/- 0.353 ppm