For BMRB entry 17355: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.109 0.212 RESID 3 (R): CA 56.560 56.560 57.931 -1.371 RESID 4 (A): N 125.797 125.797 121.010 4.787 RESID 4 (A): HA 4.283 4.283 4.377 -0.094 RESID 4 (A): CA 52.900 52.900 51.959 0.941 RESID 4 (A): CB 19.411 19.411 20.042 -0.631 RESID 4 (A): H 8.563 8.563 7.674 0.889 RESID 5 (D): N 118.416 118.416 120.380 -1.964 RESID 5 (D): HA 4.584 4.584 4.477 0.107 RESID 5 (D): CA 54.337 54.337 54.373 -0.035 RESID 5 (D): CB 41.186 41.186 40.772 0.414 RESID 5 (D): H 8.208 8.208 8.313 -0.105 RESID 6 (D): N 120.632 120.632 120.808 -0.176 RESID 6 (D): HA 4.578 4.578 4.607 -0.029 RESID 6 (D): CA 54.589 54.589 53.347 1.242 RESID 6 (D): CB 41.239 41.239 41.973 -0.734 RESID 6 (D): H 8.140 8.140 8.508 -0.368 RESID 7 (T): N 113.693 113.693 111.970 1.723 RESID 7 (T): HA 4.245 4.245 4.336 -0.091 RESID 7 (T): CA 62.392 62.392 63.854 -1.462 RESID 7 (T): CB 69.721 69.721 68.825 0.896 RESID 7 (T): H 8.045 8.045 8.174 -0.129 RESID 8 (A): N 126.414 126.414 124.166 2.248 RESID 8 (A): HA 4.314 4.314 4.224 0.090 RESID 8 (A): CA 52.253 52.253 52.119 0.134 RESID 8 (A): CB 19.464 19.464 19.420 0.044 RESID 8 (A): H 8.139 8.139 7.519 0.620 RESID 9 (L): N 122.921 122.921 121.124 1.797 RESID 9 (L): HA 4.559 4.559 4.754 -0.195 RESID 9 (L): CA 53.088 53.088 52.460 0.628 RESID 9 (L): CB 41.929 41.929 42.575 -0.646 RESID 9 (L): H 8.113 8.113 8.244 -0.131 RESID 10 (P): HA 4.367 4.367 4.417 -0.050 RESID 10 (P): CA 63.373 63.373 63.515 -0.142 RESID 10 (P): CB 31.975 31.975 32.087 -0.112 RESID 11 (A): N 124.349 124.349 121.022 3.327 RESID 11 (A): HA 4.262 4.262 4.443 -0.181 RESID 11 (A): CA 52.496 52.496 52.131 0.365 RESID 11 (A): CB 19.424 19.424 19.741 -0.317 RESID 11 (A): H 8.317 8.317 7.723 0.594 RESID 12 (A): N 123.291 123.291 124.774 -1.483 RESID 12 (A): HA 4.380 4.380 4.768 -0.388 RESID 12 (A): CA 52.461 52.461 51.485 0.976 RESID 12 (A): CB 19.557 19.557 20.218 -0.661 RESID 12 (A): H 8.287 8.287 8.229 0.058 RESID 13 (T): N 112.758 112.758 112.316 0.442 RESID 13 (T): HA 4.350 4.350 4.576 -0.226 RESID 13 (T): CA 62.074 62.074 63.383 -1.309 RESID 13 (T): CB 70.070 70.070 71.409 -1.339 RESID 13 (T): H 8.074 8.074 8.845 -0.771 RESID 14 (G): N 110.774 110.774 108.671 2.103 RESID 14 (G): CA 45.692 45.692 45.818 -0.126 RESID 14 (G): H 8.405 8.405 7.670 0.735 RESID 15 (A): N 124.127 124.127 124.084 0.043 RESID 15 (A): HA 4.137 4.137 4.266 -0.129 RESID 15 (A): CA 55.368 55.368 54.415 0.953 RESID 15 (A): CB 20.100 20.100 19.250 0.850 RESID 15 (A): H 8.866 8.866 8.435 0.431 RESID 16 (L): N 118.013 118.013 119.723 -1.710 RESID 16 (L): HA 3.870 3.870 4.001 -0.131 RESID 16 (L): CA 58.820 58.820 57.744 1.076 RESID 16 (L): CB 41.332 41.332 41.437 -0.105 RESID 16 (L): H 8.414 8.414 8.579 -0.165 RESID 17 (E): N 117.730 117.730 115.561 2.169 RESID 17 (E): HA 3.978 3.978 4.146 -0.168 RESID 17 (E): CA 59.909 59.909 57.943 1.966 RESID 17 (E): CB 29.212 29.212 28.714 0.498 RESID 17 (E): H 8.088 8.088 8.096 -0.008 RESID 18 (L): N 121.355 121.355 121.579 -0.224 RESID 18 (L): HA 4.165 4.165 4.081 0.084 RESID 18 (L): CA 58.469 58.469 57.952 0.517 RESID 18 (L): CB 42.459 42.459 42.215 0.244 RESID 18 (L): H 7.767 7.767 7.285 0.482 RESID 19 (V): N 118.522 118.522 116.819 1.703 RESID 19 (V): HA 3.424 3.424 3.759 -0.335 RESID 19 (V): CA 67.958 67.958 66.004 1.954 RESID 19 (V): CB 31.922 31.922 31.935 -0.013 RESID 19 (V): H 8.661 8.661 7.519 1.142 RESID 20 (R): N 117.959 117.959 117.684 0.275 RESID 20 (R): HA 3.576 3.576 4.275 -0.699 RESID 20 (R): CA 60.994 60.994 56.823 4.171 RESID 20 (R): CB 30.703 30.703 28.011 2.692 RESID 20 (R): H 8.705 8.705 8.339 0.366 RESID 21 (H): N 115.245 115.245 116.467 -1.222 RESID 21 (H): HA 4.144 4.144 4.569 -0.425 RESID 21 (H): CA 60.536 60.536 57.077 3.459 RESID 21 (H): CB 29.099 29.099 32.673 -3.574 RESID 21 (H): H 7.811 7.811 8.240 -0.429 RESID 22 (L): N 119.884 119.884 120.298 -0.414 RESID 22 (L): HA 4.078 4.078 4.112 -0.034 RESID 22 (L): CA 58.164 58.164 58.087 0.077 RESID 22 (L): CB 42.889 42.889 41.961 0.929 RESID 22 (L): H 8.301 8.301 7.683 0.618 RESID 23 (V): N 119.391 119.391 118.764 0.627 RESID 23 (V): HA 3.429 3.429 3.656 -0.227 RESID 23 (V): CA 67.179 67.179 66.559 0.620 RESID 23 (V): CB 31.366 31.366 31.313 0.053 RESID 23 (V): H 8.897 8.897 7.398 1.499 RESID 24 (A): N 121.610 121.610 121.711 -0.101 RESID 24 (A): HA 3.851 3.851 3.956 -0.105 RESID 24 (A): CA 55.944 55.944 55.262 0.682 RESID 24 (A): CB 18.042 18.042 18.448 -0.406 RESID 24 (A): H 8.276 8.276 8.247 0.029 RESID 25 (E): N 114.822 114.822 116.582 -1.760 RESID 25 (E): HA 4.042 4.042 4.336 -0.294 RESID 25 (E): CA 59.255 59.255 58.504 0.751 RESID 25 (E): CB 29.951 29.951 29.231 0.720 RESID 25 (E): H 7.693 7.693 7.885 -0.192 RESID 26 (R): N 118.510 118.510 117.384 1.126 RESID 26 (R): HA 4.252 4.252 4.293 -0.041 RESID 26 (R): CA 57.090 57.090 56.525 0.565 RESID 26 (R): CB 30.080 30.080 30.099 -0.019 RESID 26 (R): H 7.783 7.783 7.620 0.163 RESID 27 (A): N 120.375 120.375 119.473 0.902 RESID 27 (A): HA 4.342 4.342 4.525 -0.183 RESID 27 (A): CA 52.134 52.134 52.256 -0.122 RESID 27 (A): CB 19.283 19.283 21.375 -2.092 RESID 27 (A): H 8.638 8.638 7.786 0.852 RESID 28 (E): N 115.494 115.494 116.259 -0.765 RESID 28 (E): HA 3.873 3.873 4.397 -0.524 RESID 28 (E): CA 56.940 56.940 57.132 -0.192 RESID 28 (E): CB 27.058 27.058 30.671 -3.613 RESID 28 (E): H 7.734 7.734 8.106 -0.372 RESID 29 (L): N 119.978 119.978 120.652 -0.674 RESID 29 (L): HA 4.898 4.898 4.989 -0.091 RESID 29 (L): CA 51.498 51.498 51.615 -0.117 RESID 29 (L): CB 45.348 45.348 45.441 -0.093 RESID 29 (L): H 8.075 8.075 8.256 -0.181 RESID 30 (P): HA 4.461 4.461 4.416 0.045 RESID 30 (P): CA 62.524 62.524 62.440 0.084 RESID 30 (P): CB 32.015 32.015 29.646 2.369 RESID 31 (V): N 123.773 123.773 118.604 5.169 RESID 31 (V): HA 3.540 3.540 3.849 -0.309 RESID 31 (V): CA 65.493 65.493 63.909 1.584 RESID 31 (V): CB 31.865 31.865 31.284 0.581 RESID 31 (V): H 8.432 8.432 8.238 0.194 RESID 32 (E): N 117.215 117.215 120.443 -3.228 RESID 32 (E): HA 4.053 4.053 4.785 -0.732 RESID 32 (E): CA 59.131 59.131 57.303 1.828 RESID 32 (E): CB 28.781 28.781 30.886 -2.105 RESID 32 (E): H 8.971 8.971 8.327 0.644 RESID 33 (V): N 113.611 113.611 119.220 -5.609 RESID 33 (V): HA 4.214 4.214 4.268 -0.054 RESID 33 (V): CA 61.795 61.795 61.767 0.028 RESID 33 (V): CB 32.094 32.094 30.292 1.802 RESID 33 (V): H 7.470 7.470 8.088 -0.618 RESID 34 (L): N 123.533 123.533 124.108 -0.575 RESID 34 (L): HA 4.114 4.114 4.511 -0.397 RESID 34 (L): CA 54.877 54.877 53.949 0.928 RESID 34 (L): CB 42.590 42.590 42.545 0.045 RESID 34 (L): H 7.300 7.300 7.532 -0.232 RESID 35 (R): N 125.820 125.820 126.301 -0.481 RESID 35 (R): HA 4.578 4.578 4.063 0.515 RESID 35 (R): CA 54.619 54.619 57.755 -3.136 RESID 35 (R): CB 31.909 31.909 31.033 0.876 RESID 35 (R): H 8.415 8.415 8.552 -0.137 RESID 36 (D): N 123.211 123.211 116.258 6.953 RESID 36 (D): HA 4.156 4.156 4.597 -0.441 RESID 36 (D): CA 57.258 57.258 55.692 1.566 RESID 36 (D): CB 40.400 40.400 41.664 -1.264 RESID 36 (D): H 8.880 8.880 8.482 0.398 RESID 37 (D): N 112.390 112.390 118.256 -5.866 RESID 37 (D): HA 4.614 4.614 4.729 -0.115 RESID 37 (D): CA 52.651 52.651 53.415 -0.764 RESID 37 (D): CB 40.100 40.100 40.624 -0.524 RESID 37 (D): H 7.800 7.800 8.246 -0.446 RESID 38 (S): N 116.534 116.534 116.281 0.253 RESID 38 (S): HA 4.147 4.147 4.273 -0.126 RESID 38 (S): CA 61.186 61.186 58.650 2.536 RESID 38 (S): CB 63.946 63.946 63.210 0.736 RESID 38 (S): H 7.376 7.376 7.812 -0.436 RESID 39 (R): N 124.337 124.337 124.146 0.191 RESID 39 (R): HA 4.521 4.521 4.470 0.051 RESID 39 (R): CA 55.049 55.049 55.098 -0.049 RESID 39 (R): CB 30.723 30.723 31.521 -0.798 RESID 39 (R): H 10.095 10.095 8.272 1.823 RESID 40 (F): N 122.834 122.834 118.616 4.218 RESID 40 (F): HA 3.916 3.916 4.693 -0.777 RESID 40 (F): CA 62.869 62.869 58.710 4.159 RESID 40 (F): CB 39.662 39.662 38.156 1.506 RESID 40 (F): H 7.498 7.498 8.288 -0.790 RESID 41 (L): N 117.682 117.682 117.364 0.318 RESID 41 (L): HA 4.519 4.519 4.263 0.256 RESID 41 (L): CA 58.111 58.111 55.795 2.316 RESID 41 (L): CB 41.087 41.087 42.786 -1.699 RESID 41 (L): H 8.619 8.619 7.679 0.940 RESID 42 (D): N 114.800 114.800 119.943 -5.143 RESID 42 (D): HA 4.185 4.185 4.422 -0.237 RESID 42 (D): CA 57.713 57.713 56.428 1.285 RESID 42 (D): CB 41.206 41.206 40.840 0.366 RESID 42 (D): H 8.239 8.239 8.086 0.153 RESID 43 (D): N 111.125 111.125 119.343 -8.218 RESID 43 (D): HA 4.915 4.915 4.601 0.314 RESID 43 (D): CA 56.105 56.105 54.977 1.128 RESID 43 (D): CB 41.703 41.703 40.775 0.928 RESID 43 (D): H 7.355 7.355 8.022 -0.667 RESID 44 (L): N 114.924 114.924 118.707 -3.783 RESID 44 (L): HA 4.273 4.273 4.076 0.197 RESID 44 (L): CA 54.480 54.480 56.464 -1.984 RESID 44 (L): CB 41.671 41.671 42.684 -1.014 RESID 44 (L): H 7.172 7.172 7.777 -0.605 RESID 45 (H): N 114.429 114.429 115.889 -1.460 RESID 45 (H): HA 4.581 4.581 4.382 0.199 RESID 45 (H): CA 56.189 56.189 56.825 -0.636 RESID 45 (H): CB 26.073 26.073 28.105 -2.032 RESID 45 (H): H 7.308 7.308 8.050 -0.742 RESID 46 (M): N 118.597 118.597 121.840 -3.243 RESID 46 (M): HA 4.614 4.614 4.768 -0.154 RESID 46 (M): CA 55.646 55.646 54.505 1.141 RESID 46 (M): CB 35.501 35.501 35.735 -0.234 RESID 46 (M): H 8.618 8.618 8.071 0.547 RESID 47 (S): N 116.110 116.110 119.147 -3.037 RESID 47 (S): HA 4.559 4.559 4.666 -0.107 RESID 47 (S): CA 56.696 56.696 58.072 -1.376 RESID 47 (S): CB 65.888 65.888 64.419 1.469 RESID 47 (S): H 8.446 8.446 8.951 -0.505 RESID 48 (S): N 116.756 116.756 117.720 -0.964 RESID 48 (S): HA 3.701 3.701 4.160 -0.459 RESID 48 (S): CA 62.260 62.260 62.347 -0.087 RESID 48 (S): CB 62.289 62.289 62.831 -0.542 RESID 48 (S): H 8.948 8.948 8.781 0.167 RESID 49 (I): N 122.227 122.227 122.296 -0.069 RESID 49 (I): HA 3.806 3.806 3.931 -0.125 RESID 49 (I): CA 64.215 64.215 64.304 -0.089 RESID 49 (I): CB 38.059 38.059 36.005 2.054 RESID 49 (I): H 7.595 7.595 8.061 -0.466 RESID 50 (T): N 120.233 120.233 115.735 4.498 RESID 50 (T): HA 3.878 3.878 3.965 -0.087 RESID 50 (T): CA 66.427 66.427 66.298 0.129 RESID 50 (T): CB 68.223 68.223 68.142 0.081 RESID 50 (T): H 7.539 7.539 8.044 -0.505 RESID 51 (V): N 121.320 121.320 120.720 0.600 RESID 51 (V): HA 3.090 3.090 3.642 -0.552 RESID 51 (V): CA 67.440 67.440 66.602 0.838 RESID 51 (V): CB 31.087 31.087 31.354 -0.267 RESID 51 (V): H 8.178 8.178 8.394 -0.216 RESID 52 (G): N 105.968 105.968 107.375 -1.407 RESID 52 (G): CA 47.339 47.339 46.679 0.660 RESID 52 (G): H 8.004 8.004 7.861 0.143 RESID 53 (Q): N 120.486 120.486 118.364 2.122 RESID 53 (Q): HA 4.086 4.086 4.316 -0.230 RESID 53 (Q): CA 58.919 58.919 56.404 2.515 RESID 53 (Q): CB 27.867 27.867 28.788 -0.921 RESID 53 (Q): H 7.675 7.675 7.693 -0.018 RESID 54 (L): N 121.901 121.901 116.518 5.383 RESID 54 (L): HA 4.049 4.049 4.465 -0.416 RESID 54 (L): CA 58.661 58.661 57.016 1.645 RESID 54 (L): CB 42.426 42.426 41.809 0.617 RESID 54 (L): H 8.038 8.038 7.145 0.893 RESID 55 (V): N 119.226 119.226 120.822 -1.596 RESID 55 (V): HA 3.543 3.543 3.680 -0.137 RESID 55 (V): CA 66.871 66.871 64.845 2.026 RESID 55 (V): CB 31.392 31.392 31.030 0.362 RESID 55 (V): H 8.375 8.375 8.465 -0.090 RESID 56 (N): N 117.987 117.987 117.322 0.665 RESID 56 (N): HA 4.473 4.473 4.486 -0.013 RESID 56 (N): CA 56.557 56.557 55.162 1.395 RESID 56 (N): CB 38.509 38.509 38.306 0.203 RESID 56 (N): H 7.521 7.521 8.388 -0.867 RESID 57 (E): N 121.765 121.765 119.888 1.877 RESID 57 (E): HA 4.070 4.070 4.227 -0.157 RESID 57 (E): CA 59.496 59.496 58.397 1.099 RESID 57 (E): CB 29.395 29.395 29.765 -0.370 RESID 57 (E): H 8.225 8.225 7.624 0.601 RESID 58 (A): N 123.779 123.779 121.922 1.857 RESID 58 (A): HA 3.874 3.874 4.275 -0.401 RESID 58 (A): CA 55.227 55.227 54.858 0.369 RESID 58 (A): CB 18.388 18.388 18.289 0.099 RESID 58 (A): H 8.659 8.659 7.460 1.199 RESID 59 (A): N 118.656 118.656 121.829 -3.173 RESID 59 (A): HA 3.819 3.819 3.940 -0.121 RESID 59 (A): CA 55.871 55.871 55.260 0.611 RESID 59 (A): CB 18.152 18.152 18.491 -0.339 RESID 59 (A): H 8.537 8.537 7.691 0.846 RESID 60 (R): N 117.701 117.701 118.412 -0.711 RESID 60 (R): HA 4.096 4.096 3.966 0.130 RESID 60 (R): CA 59.609 59.609 58.739 0.870 RESID 60 (R): CB 29.974 29.974 29.272 0.702 RESID 60 (R): H 7.923 7.923 7.599 0.324 RESID 61 (A): N 123.271 123.271 121.391 1.880 RESID 61 (A): HA 4.137 4.137 4.168 -0.031 RESID 61 (A): CA 54.912 54.912 54.094 0.818 RESID 61 (A): CB 18.304 18.304 18.426 -0.122 RESID 61 (A): H 8.044 8.044 7.446 0.598 RESID 62 (M): N 114.725 114.725 116.543 -1.818 RESID 62 (M): HA 4.297 4.297 4.314 -0.017 RESID 62 (M): CA 56.392 56.392 56.278 0.114 RESID 62 (M): CB 34.827 34.827 33.089 1.738 RESID 62 (M): H 7.710 7.710 8.079 -0.369 RESID 63 (G): N 108.268 108.268 107.432 0.836 RESID 63 (G): CA 46.079 46.079 45.269 0.810 RESID 63 (G): H 7.846 7.846 7.543 0.303 RESID 64 (L): N 119.547 119.547 119.603 -0.056 RESID 64 (L): HA 4.526 4.526 4.622 -0.096 RESID 64 (L): CA 53.605 53.605 54.329 -0.724 RESID 64 (L): CB 43.784 43.784 42.814 0.970 RESID 64 (L): H 8.183 8.183 8.146 0.037 RESID 65 (S): N 115.418 115.418 113.312 2.106 RESID 65 (S): HA 4.328 4.328 4.496 -0.168 RESID 65 (S): CA 58.319 58.319 58.275 0.044 RESID 65 (S): CB 64.181 64.181 63.642 0.539 RESID 65 (S): H 8.302 8.302 8.184 0.118 RESID 66 (A): N 124.266 124.266 124.571 -0.305 RESID 66 (A): HA 4.212 4.212 4.625 -0.413 RESID 66 (A): CA 52.624 52.624 52.905 -0.281 RESID 66 (A): CB 19.309 19.309 19.299 0.010 RESID 66 (A): H 8.262 8.262 8.149 0.113 RESID 67 (V): N 118.373 118.373 118.013 0.360 RESID 67 (V): HA 4.049 4.049 4.097 -0.048 RESID 67 (V): CA 62.010 62.010 63.293 -1.283 RESID 67 (V): CB 33.495 33.495 32.191 1.304 RESID 67 (V): H 7.949 7.949 7.402 0.547 RESID 68 (A): N 127.696 127.696 119.714 7.982 RESID 68 (A): HA 4.308 4.308 4.006 0.302 RESID 68 (A): CA 52.070 52.070 54.350 -2.280 RESID 68 (A): CB 19.220 19.220 17.585 1.635 RESID 68 (A): H 8.319 8.319 8.235 0.084 RESID 69 (M): N 120.285 120.285 113.838 6.447 RESID 69 (M): HA 4.664 4.664 5.077 -0.413 RESID 69 (M): CA 53.004 53.004 53.229 -0.225 RESID 69 (M): CB 32.678 32.678 34.137 -1.459 RESID 69 (M): H 8.224 8.224 7.993 0.231 RESID 70 (P): HA 4.446 4.446 4.414 0.032 RESID 70 (P): CA 63.452 63.452 64.684 -1.232 RESID 70 (P): CB 32.012 32.012 32.140 -0.128 RESID 71 (T): N 112.663 112.663 109.301 3.362 RESID 71 (T): HA 4.074 4.074 3.763 0.311 RESID 71 (T): CA 62.869 62.869 61.459 1.410 RESID 71 (T): CB 69.516 69.516 69.738 -0.222 RESID 71 (T): H 7.957 7.957 7.500 0.457 RESID 72 (N): N 120.054 120.054 118.942 1.112 RESID 72 (N): HA 4.695 4.695 3.929 0.766 RESID 72 (N): CA 52.856 52.856 56.138 -3.281 RESID 72 (N): CB 38.165 38.165 37.581 0.584 RESID 72 (N): H 8.227 8.227 8.237 -0.010 RESID 73 (F): N 121.570 121.570 115.245 6.325 RESID 73 (F): HA 4.342 4.342 3.741 0.601 RESID 73 (F): CA 59.609 59.609 60.438 -0.829 RESID 73 (F): CB 39.000 39.000 36.755 2.245 RESID 73 (F): H 8.331 8.331 8.249 0.082 RESID 74 (A): N 121.047 121.047 122.123 -1.076 RESID 74 (A): HA 4.074 4.074 4.161 -0.087 RESID 74 (A): CA 54.705 54.705 54.892 -0.187 RESID 74 (A): CB 19.159 19.159 19.023 0.136 RESID 74 (A): H 8.163 8.163 8.042 0.121 RESID 75 (T): N 104.824 104.824 113.199 -8.375 RESID 75 (T): HA 4.475 4.475 4.372 0.103 RESID 75 (T): CA 60.669 60.669 61.737 -1.068 RESID 75 (T): CB 69.543 69.543 66.821 2.722 RESID 75 (T): H 7.581 7.581 8.332 -0.751 RESID 76 (A): N 124.548 124.548 125.531 -0.983 RESID 76 (A): HA 4.714 4.714 4.802 -0.088 RESID 76 (A): CA 52.929 52.929 50.848 2.081 RESID 76 (A): CB 20.661 20.661 21.643 -0.982 RESID 76 (A): H 7.689 7.689 7.920 -0.231 RESID 77 (T): N 108.654 108.654 111.197 -2.543 RESID 77 (T): HA 5.017 5.017 4.584 0.433 RESID 77 (T): CA 58.847 58.847 59.710 -0.863 RESID 77 (T): CB 73.369 73.369 71.751 1.618 RESID 77 (T): H 7.495 7.495 8.216 -0.721 RESID 78 (V): N 120.107 120.107 118.151 1.956 RESID 78 (V): HA 3.418 3.418 3.992 -0.574 RESID 78 (V): CA 67.446 67.446 66.621 0.825 RESID 78 (V): CB 31.949 31.949 31.139 0.810 RESID 78 (V): H 7.373 7.373 8.223 -0.850 RESID 79 (R): N 117.131 117.131 119.195 -2.064 RESID 79 (R): HA 3.877 3.877 4.155 -0.278 RESID 79 (R): CA 59.566 59.566 58.065 1.501 RESID 79 (R): CB 30.174 30.174 29.417 0.757 RESID 79 (R): H 8.518 8.518 7.802 0.716 RESID 80 (E): N 118.542 118.542 120.544 -2.002 RESID 80 (E): HA 4.033 4.033 4.101 -0.068 RESID 80 (E): CA 59.427 59.427 59.611 -0.184 RESID 80 (E): CB 30.206 30.206 29.564 0.642 RESID 80 (E): H 7.847 7.847 7.965 -0.118 RESID 81 (M): N 119.630 119.630 119.021 0.609 RESID 81 (M): HA 4.158 4.158 4.133 0.025 RESID 81 (M): CA 59.025 59.025 59.062 -0.037 RESID 81 (M): CB 32.916 32.916 32.626 0.290 RESID 81 (M): H 8.211 8.211 8.329 -0.118 RESID 82 (A): N 120.463 120.463 121.828 -1.365 RESID 82 (A): HA 3.911 3.911 4.162 -0.251 RESID 82 (A): CA 56.004 56.004 54.539 1.465 RESID 82 (A): CB 18.430 18.430 18.315 0.115 RESID 82 (A): H 7.978 7.978 7.457 0.521 RESID 83 (E): N 116.663 116.663 119.786 -3.123 RESID 83 (E): HA 4.034 4.034 3.891 0.143 RESID 83 (E): CA 59.476 59.476 59.655 -0.179 RESID 83 (E): CB 29.470 29.470 29.669 -0.199 RESID 83 (E): H 8.608 8.608 8.136 0.472 RESID 84 (A): N 122.742 122.742 121.220 1.522 RESID 84 (A): HA 4.241 4.241 3.987 0.254 RESID 84 (A): CA 54.970 54.970 55.291 -0.321 RESID 84 (A): CB 18.150 18.150 18.121 0.029 RESID 84 (A): H 7.918 7.918 8.061 -0.143 RESID 85 (L): N 119.158 119.158 118.633 0.525 RESID 85 (L): HA 3.945 3.945 3.899 0.046 RESID 85 (L): CA 57.849 57.849 57.529 0.320 RESID 85 (L): CB 41.884 41.884 41.710 0.174 RESID 85 (L): H 7.692 7.692 7.695 -0.003 RESID 86 (E): N 118.441 118.441 120.389 -1.948 RESID 86 (E): HA 4.053 4.053 4.299 -0.246 RESID 86 (E): CA 59.131 59.131 58.867 0.264 RESID 86 (E): CB 29.868 29.868 29.374 0.494 RESID 86 (E): H 8.152 8.152 8.475 -0.323 RESID 87 (A): N 120.690 120.690 121.125 -0.435 RESID 87 (A): HA 4.139 4.139 4.434 -0.295 RESID 87 (A): CA 54.506 54.506 53.300 1.206 RESID 87 (A): CB 18.435 18.435 19.218 -0.783 RESID 87 (A): H 7.899 7.899 8.062 -0.163 RESID 88 (R): N 117.642 117.642 119.933 -2.291 RESID 88 (R): HA 4.204 4.204 3.941 0.263 RESID 88 (R): CA 57.435 57.435 59.542 -2.107 RESID 88 (R): CB 30.106 30.106 29.733 0.373 RESID 88 (R): H 7.593 7.593 8.478 -0.885 RESID 89 (E): N 121.080 121.080 118.565 2.515 RESID 89 (E): HA 4.047 4.047 3.981 0.066 RESID 89 (E): CA 58.858 58.858 59.246 -0.388 RESID 89 (E): CB 29.912 29.912 29.024 0.888 RESID 89 (E): H 8.222 8.222 7.917 0.305 RESID 90 (R): N 117.834 117.834 119.205 -1.371 RESID 90 (R): HA 4.212 4.212 4.093 0.118 RESID 90 (R): CA 57.409 57.409 58.281 -0.872 RESID 90 (R): CB 30.906 30.906 30.319 0.587 RESID 90 (R): H 7.924 7.924 7.804 0.120 RESID 91 (E): N 118.786 118.786 117.706 1.080 RESID 91 (E): HA 4.254 4.254 4.521 -0.267 RESID 91 (E): CA 56.693 56.693 54.837 1.856 RESID 91 (E): CB 30.416 30.416 28.970 1.446 RESID 91 (E): H 7.749 7.749 7.776 -0.027 RESID 92 (A): N 125.247 125.247 124.478 0.769 RESID 92 (A): HA 4.551 4.551 4.221 0.330 RESID 92 (A): CA 51.073 51.073 54.016 -2.942 RESID 92 (A): CB 18.443 18.443 17.147 1.296 RESID 92 (A): H 7.888 7.888 7.867 0.021 RESID 93 (P): HA 4.383 4.383 4.417 -0.034 RESID 93 (P): CA 63.744 63.744 63.613 0.131 RESID 93 (P): CB 32.122 32.122 31.582 0.540 RESID 94 (H): N 118.597 118.597 119.553 -0.956 RESID 94 (H): HA 4.639 4.639 4.638 0.001 RESID 94 (H): CA 56.044 56.044 55.543 0.501 RESID 94 (H): CB 29.789 29.789 31.660 -1.871 RESID 94 (H): H 8.392 8.392 8.391 0.001 RESID 95 (L): N 123.443 123.443 125.210 -1.767 RESID 95 (L): HA 4.287 4.287 4.396 -0.109 RESID 95 (L): CA 55.233 55.233 56.522 -1.289 RESID 95 (L): CB 42.710 42.710 43.109 -0.399 RESID 95 (L): H 8.061 8.061 8.858 -0.797 RESID 96 (E): N 121.295 121.295 120.580 0.715 RESID 96 (E): HA 4.176 4.176 4.441 -0.265 RESID 96 (E): CA 56.706 56.706 55.904 0.802 RESID 96 (E): CB 30.319 30.319 31.830 -1.511 RESID 96 (E): H 8.346 8.346 8.409 -0.063 RESID 97 (H): N 119.932 119.932 121.936 -2.004 RESID 97 (H): HA 4.555 4.555 5.099 -0.544 RESID 97 (H): CA 56.042 56.042 56.181 -0.139 RESID 97 (H): H 8.251 8.251 8.968 -0.717 RESID 98 (H): N 125.446 125.446 119.348 6.098 RESID 98 (H): HA 4.363 4.363 4.569 -0.206 RESID 98 (H): CA 57.303 57.303 56.575 0.728 RESID 98 (H): CB 30.319 30.319 31.343 -1.024 RESID 98 (H): H 8.054 8.054 8.782 -0.728 N HA C CA CB H RESID 4 (A): 4.787 -0.094 ----- 0.941 -0.631 0.889 RESID 5 (D): -1.964 0.107 ----- -0.035 0.414 -0.105 RESID 6 (D): -0.176 -0.029 ----- 1.242 -0.734 -0.368 RESID 7 (T): 1.723 -0.091 ----- -1.462 0.896 -0.129 RESID 8 (A): 2.248 0.090 ----- 0.134 0.044 0.620 RESID 9 (L): 1.797 -0.195 ----- 0.628 -0.646 -0.131 RESID 10 (P): ----- -0.050 ----- -0.142 -0.112 ----- RESID 11 (A): 3.327 -0.181 ----- 0.365 -0.317 0.594 RESID 12 (A): -1.483 -0.388 ----- 0.976 -0.661 0.058 RESID 13 (T): 0.442 -0.226 ----- -1.309 -1.339 -0.771 RESID 14 (G): 2.103 ----- ----- -0.126 ----- 0.735 RESID 15 (A): 0.043 -0.129 ----- 0.953 0.850 0.431 RESID 16 (L): -1.710 -0.131 ----- 1.076 -0.105 -0.165 RESID 17 (E): 2.169 -0.168 ----- 1.966 0.498 -0.008 RESID 18 (L): -0.224 0.084 ----- 0.517 0.244 0.482 RESID 19 (V): 1.703 -0.335 ----- 1.954 -0.013 1.142 RESID 20 (R): 0.275 -0.699 ----- 4.171 2.692 0.366 RESID 21 (H): -1.222 -0.425 ----- 3.459 -3.574 -0.429 RESID 22 (L): -0.414 -0.034 ----- 0.077 0.929 0.618 RESID 23 (V): 0.627 -0.227 ----- 0.620 0.053 1.499 RESID 24 (A): -0.101 -0.105 ----- 0.682 -0.406 0.029 RESID 25 (E): -1.760 -0.294 ----- 0.751 0.720 -0.192 RESID 26 (R): 1.126 -0.041 ----- 0.565 -0.019 0.163 RESID 27 (A): 0.902 -0.183 ----- -0.122 -2.092 0.852 RESID 28 (E): -0.765 -0.524 ----- -0.192 -3.613 -0.372 RESID 29 (L): -0.674 -0.091 ----- -0.117 -0.093 -0.181 RESID 30 (P): ----- 0.045 ----- 0.084 2.369 ----- RESID 31 (V): 5.169 -0.309 ----- 1.584 0.581 0.194 RESID 32 (E): -3.228 -0.732 ----- 1.828 -2.105 0.644 RESID 33 (V): -5.609 -0.054 ----- 0.028 1.802 -0.618 RESID 34 (L): -0.575 -0.397 ----- 0.928 0.045 -0.232 RESID 35 (R): -0.481 0.515 ----- -3.136 0.876 -0.137 RESID 36 (D): 6.953 -0.441 ----- 1.566 -1.264 0.398 RESID 37 (D): -5.866 -0.115 ----- -0.764 -0.524 -0.446 RESID 38 (S): 0.253 -0.126 ----- 2.536 0.736 -0.436 RESID 39 (R): 0.191 0.051 ----- -0.049 -0.798 1.823 RESID 40 (F): 4.218 -0.777 ----- 4.159 1.506 -0.790 RESID 41 (L): 0.318 0.256 ----- 2.316 -1.699 0.940 RESID 42 (D): -5.143 -0.237 ----- 1.285 0.366 0.153 RESID 43 (D): -8.218 0.314 ----- 1.128 0.928 -0.667 RESID 44 (L): -3.783 0.197 ----- -1.984 -1.014 -0.605 RESID 45 (H): -1.460 0.199 ----- -0.636 -2.032 -0.742 RESID 46 (M): -3.243 -0.154 ----- 1.141 -0.234 0.547 RESID 47 (S): -3.037 -0.107 ----- -1.376 1.469 -0.505 RESID 48 (S): -0.964 -0.459 ----- -0.087 -0.542 0.167 RESID 49 (I): -0.069 -0.125 ----- -0.089 2.054 -0.466 RESID 50 (T): 4.498 -0.087 ----- 0.129 0.081 -0.505 RESID 51 (V): 0.600 -0.552 ----- 0.838 -0.267 -0.216 RESID 52 (G): -1.407 ----- ----- 0.660 ----- 0.143 RESID 53 (Q): 2.122 -0.230 ----- 2.515 -0.921 -0.018 RESID 54 (L): 5.383 -0.416 ----- 1.645 0.617 0.893 RESID 55 (V): -1.596 -0.137 ----- 2.026 0.362 -0.090 RESID 56 (N): 0.665 -0.013 ----- 1.395 0.203 -0.867 RESID 57 (E): 1.877 -0.157 ----- 1.099 -0.370 0.601 RESID 58 (A): 1.857 -0.401 ----- 0.369 0.099 1.199 RESID 59 (A): -3.173 -0.121 ----- 0.611 -0.339 0.846 RESID 60 (R): -0.711 0.130 ----- 0.870 0.702 0.324 RESID 61 (A): 1.880 -0.031 ----- 0.818 -0.122 0.598 RESID 62 (M): -1.818 -0.017 ----- 0.114 1.738 -0.369 RESID 63 (G): 0.836 ----- ----- 0.810 ----- 0.303 RESID 64 (L): -0.056 -0.096 ----- -0.724 0.970 0.037 RESID 65 (S): 2.106 -0.168 ----- 0.044 0.539 0.118 RESID 66 (A): -0.305 -0.413 ----- -0.281 0.010 0.113 RESID 67 (V): 0.360 -0.048 ----- -1.283 1.304 0.547 RESID 68 (A): 7.982 0.302 ----- -2.280 1.635 0.084 RESID 69 (M): 6.447 -0.413 ----- -0.225 -1.459 0.231 RESID 70 (P): ----- 0.032 ----- -1.232 -0.128 ----- RESID 71 (T): 3.362 0.311 ----- 1.410 -0.222 0.457 RESID 72 (N): 1.112 0.766 ----- -3.281 0.584 -0.010 RESID 73 (F): 6.325 0.601 ----- -0.829 2.245 0.082 RESID 74 (A): -1.076 -0.087 ----- -0.187 0.136 0.121 RESID 75 (T): -8.375 0.103 ----- -1.068 2.722 -0.751 RESID 76 (A): -0.983 -0.088 ----- 2.081 -0.982 -0.231 RESID 77 (T): -2.543 0.433 ----- -0.863 1.618 -0.721 RESID 78 (V): 1.956 -0.574 ----- 0.825 0.810 -0.850 RESID 79 (R): -2.064 -0.278 ----- 1.501 0.757 0.716 RESID 80 (E): -2.002 -0.068 ----- -0.184 0.642 -0.118 RESID 81 (M): 0.609 0.025 ----- -0.037 0.290 -0.118 RESID 82 (A): -1.365 -0.251 ----- 1.465 0.115 0.521 RESID 83 (E): -3.123 0.143 ----- -0.179 -0.199 0.472 RESID 84 (A): 1.522 0.254 ----- -0.321 0.029 -0.143 RESID 85 (L): 0.525 0.046 ----- 0.320 0.174 -0.003 RESID 86 (E): -1.948 -0.246 ----- 0.264 0.494 -0.323 RESID 87 (A): -0.435 -0.295 ----- 1.206 -0.783 -0.163 RESID 88 (R): -2.291 0.263 ----- -2.107 0.373 -0.885 RESID 89 (E): 2.515 0.066 ----- -0.388 0.888 0.305 RESID 90 (R): -1.371 0.118 ----- -0.872 0.587 0.120 RESID 91 (E): 1.080 -0.267 ----- 1.856 1.446 -0.027 RESID 92 (A): 0.769 0.330 ----- -2.942 1.296 0.021 RESID 93 (P): ----- -0.034 ----- 0.131 0.540 ----- RESID 94 (H): -0.956 0.001 ----- 0.501 -1.871 0.001 RESID 95 (L): -1.767 -0.109 ----- -1.289 -0.399 -0.797 RESID 96 (E): 0.715 -0.265 ----- 0.802 -1.511 -0.063 RESID 97 (H): -2.004 -0.544 ----- -0.139 ----- -0.717 RESID 98 (H): 6.098 -0.206 ----- 0.728 -1.024 -0.728 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 91 Average Difference: -0.110 +/- 2.966 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 99 Average Difference: 0.079 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.393 ppm Count: 96 Average Difference: -0.344 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 91 Average Difference: -0.098 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 91 Average Difference: -0.055 +/- 0.558 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.415 -0.094 RESID 3 (R): CA 56.560 56.560 55.859 0.701 RESID 4 (A): N 125.797 125.797 124.028 1.769 RESID 4 (A): HA 4.283 4.283 4.532 -0.249 RESID 4 (A): CA 52.900 52.900 51.715 1.185 RESID 4 (A): CB 19.411 19.411 19.506 -0.095 RESID 4 (A): H 8.563 8.563 7.792 0.771 RESID 5 (D): N 118.416 118.416 120.827 -2.411 RESID 5 (D): HA 4.584 4.584 4.731 -0.147 RESID 5 (D): CA 54.337 54.337 53.325 1.012 RESID 5 (D): CB 41.186 41.186 41.368 -0.182 RESID 5 (D): H 8.208 8.208 8.031 0.177 RESID 6 (D): N 120.632 120.632 123.260 -2.628 RESID 6 (D): HA 4.578 4.578 4.484 0.094 RESID 6 (D): CA 54.589 54.589 53.693 0.896 RESID 6 (D): CB 41.239 41.239 41.081 0.158 RESID 6 (D): H 8.140 8.140 8.288 -0.148 RESID 7 (T): N 113.693 113.693 110.039 3.654 RESID 7 (T): HA 4.245 4.245 4.417 -0.172 RESID 7 (T): CA 62.392 62.392 61.236 1.156 RESID 7 (T): CB 69.721 69.721 67.374 2.347 RESID 7 (T): H 8.045 8.045 8.291 -0.246 RESID 8 (A): N 126.414 126.414 128.174 -1.760 RESID 8 (A): HA 4.314 4.314 4.375 -0.061 RESID 8 (A): CA 52.253 52.253 52.071 0.182 RESID 8 (A): CB 19.464 19.464 19.263 0.201 RESID 8 (A): H 8.139 8.139 7.852 0.287 RESID 9 (L): N 122.921 122.921 120.827 2.094 RESID 9 (L): HA 4.559 4.559 4.117 0.442 RESID 9 (L): CA 53.088 53.088 55.066 -1.978 RESID 9 (L): CB 41.929 41.929 41.928 0.001 RESID 9 (L): H 8.113 8.113 8.170 -0.057 RESID 10 (P): HA 4.367 4.367 4.393 -0.026 RESID 10 (P): CA 63.373 63.373 63.837 -0.465 RESID 10 (P): CB 31.975 31.975 32.237 -0.262 RESID 11 (A): N 124.349 124.349 120.114 4.235 RESID 11 (A): HA 4.262 4.262 4.394 -0.132 RESID 11 (A): CA 52.496 52.496 51.477 1.019 RESID 11 (A): CB 19.424 19.424 20.218 -0.794 RESID 11 (A): H 8.317 8.317 7.451 0.866 RESID 12 (A): N 123.291 123.291 120.806 2.485 RESID 12 (A): HA 4.380 4.380 4.790 -0.410 RESID 12 (A): CA 52.461 52.461 51.770 0.691 RESID 12 (A): CB 19.557 19.557 20.510 -0.953 RESID 12 (A): H 8.287 8.287 8.219 0.068 RESID 13 (T): N 112.758 112.758 112.369 0.389 RESID 13 (T): HA 4.350 4.350 4.367 -0.017 RESID 13 (T): CA 62.074 62.074 62.729 -0.655 RESID 13 (T): CB 70.070 70.070 70.838 -0.769 RESID 13 (T): H 8.074 8.074 8.519 -0.445 RESID 14 (G): N 110.774 110.774 109.426 1.348 RESID 14 (G): CA 45.692 45.692 45.094 0.598 RESID 14 (G): H 8.405 8.405 7.879 0.526 RESID 15 (A): N 124.127 124.127 125.192 -1.065 RESID 15 (A): HA 4.137 4.137 4.233 -0.096 RESID 15 (A): CA 55.368 55.368 54.261 1.107 RESID 15 (A): CB 20.100 20.100 19.102 0.998 RESID 15 (A): H 8.866 8.866 8.313 0.553 RESID 16 (L): N 118.013 118.013 119.759 -1.746 RESID 16 (L): HA 3.870 3.870 3.995 -0.125 RESID 16 (L): CA 58.820 58.820 57.832 0.988 RESID 16 (L): CB 41.332 41.332 41.380 -0.048 RESID 16 (L): H 8.414 8.414 8.601 -0.187 RESID 17 (E): N 117.730 117.730 115.379 2.351 RESID 17 (E): HA 3.978 3.978 4.149 -0.171 RESID 17 (E): CA 59.909 59.909 57.862 2.047 RESID 17 (E): CB 29.212 29.212 28.711 0.501 RESID 17 (E): H 8.088 8.088 8.113 -0.025 RESID 18 (L): N 121.355 121.355 120.503 0.852 RESID 18 (L): HA 4.165 4.165 4.094 0.071 RESID 18 (L): CA 58.469 58.469 57.870 0.599 RESID 18 (L): CB 42.459 42.459 42.245 0.214 RESID 18 (L): H 7.767 7.767 7.180 0.587 RESID 19 (V): N 118.522 118.522 116.720 1.802 RESID 19 (V): HA 3.424 3.424 3.759 -0.335 RESID 19 (V): CA 67.958 67.958 65.954 2.003 RESID 19 (V): CB 31.922 31.922 31.922 0.000 RESID 19 (V): H 8.661 8.661 7.572 1.089 RESID 20 (R): N 117.959 117.959 117.689 0.270 RESID 20 (R): HA 3.576 3.576 4.290 -0.714 RESID 20 (R): CA 60.994 60.994 57.073 3.921 RESID 20 (R): CB 30.703 30.703 28.110 2.593 RESID 20 (R): H 8.705 8.705 8.167 0.538 RESID 21 (H): N 115.245 115.245 116.202 -0.957 RESID 21 (H): HA 4.144 4.144 4.585 -0.441 RESID 21 (H): CA 60.536 60.536 56.961 3.575 RESID 21 (H): CB 29.099 29.099 32.360 -3.261 RESID 21 (H): H 7.811 7.811 8.396 -0.585 RESID 22 (L): N 119.884 119.884 121.580 -1.696 RESID 22 (L): HA 4.078 4.078 4.213 -0.135 RESID 22 (L): CA 58.164 58.164 57.648 0.516 RESID 22 (L): CB 42.889 42.889 42.387 0.502 RESID 22 (L): H 8.301 8.301 7.732 0.569 RESID 23 (V): N 119.391 119.391 118.775 0.616 RESID 23 (V): HA 3.429 3.429 3.570 -0.141 RESID 23 (V): CA 67.179 67.179 67.128 0.051 RESID 23 (V): CB 31.366 31.366 31.147 0.219 RESID 23 (V): H 8.897 8.897 7.429 1.468 RESID 24 (A): N 121.610 121.610 120.217 1.393 RESID 24 (A): HA 3.851 3.851 3.997 -0.146 RESID 24 (A): CA 55.944 55.944 55.326 0.618 RESID 24 (A): CB 18.042 18.042 18.154 -0.112 RESID 24 (A): H 8.276 8.276 8.429 -0.153 RESID 25 (E): N 114.822 114.822 115.862 -1.040 RESID 25 (E): HA 4.042 4.042 4.079 -0.037 RESID 25 (E): CA 59.255 59.255 58.530 0.725 RESID 25 (E): CB 29.951 29.951 29.432 0.519 RESID 25 (E): H 7.693 7.693 8.022 -0.329 RESID 26 (R): N 118.510 118.510 116.111 2.399 RESID 26 (R): HA 4.252 4.252 4.351 -0.099 RESID 26 (R): CA 57.090 57.090 56.220 0.870 RESID 26 (R): CB 30.080 30.080 31.038 -0.958 RESID 26 (R): H 7.783 7.783 7.804 -0.021 RESID 27 (A): N 120.375 120.375 120.908 -0.533 RESID 27 (A): HA 4.342 4.342 4.546 -0.204 RESID 27 (A): CA 52.134 52.134 51.287 0.847 RESID 27 (A): CB 19.283 19.283 20.330 -1.047 RESID 27 (A): H 8.638 8.638 7.934 0.704 RESID 28 (E): N 115.494 115.494 117.547 -2.053 RESID 28 (E): HA 3.873 3.873 4.055 -0.182 RESID 28 (E): CA 56.940 56.940 57.275 -0.335 RESID 28 (E): CB 27.058 27.058 28.119 -1.061 RESID 28 (E): H 7.734 7.734 8.221 -0.487 RESID 29 (L): N 119.978 119.978 121.105 -1.127 RESID 29 (L): HA 4.898 4.898 4.877 0.021 RESID 29 (L): CA 51.498 51.498 51.538 -0.040 RESID 29 (L): CB 45.348 45.348 44.935 0.413 RESID 29 (L): H 8.075 8.075 7.671 0.404 RESID 30 (P): HA 4.461 4.461 4.432 0.029 RESID 30 (P): CA 62.524 62.524 62.980 -0.456 RESID 30 (P): CB 32.015 32.015 30.509 1.506 RESID 31 (V): N 123.773 123.773 119.317 4.456 RESID 31 (V): HA 3.540 3.540 3.742 -0.202 RESID 31 (V): CA 65.493 65.493 63.716 1.777 RESID 31 (V): CB 31.865 31.865 31.547 0.318 RESID 31 (V): H 8.432 8.432 7.760 0.672 RESID 32 (E): N 117.215 117.215 121.546 -4.331 RESID 32 (E): HA 4.053 4.053 4.427 -0.374 RESID 32 (E): CA 59.131 59.131 56.991 2.140 RESID 32 (E): CB 28.781 28.781 30.176 -1.395 RESID 32 (E): H 8.971 8.971 8.149 0.822 RESID 33 (V): N 113.611 113.611 120.306 -6.695 RESID 33 (V): HA 4.214 4.214 3.975 0.239 RESID 33 (V): CA 61.795 61.795 63.150 -1.355 RESID 33 (V): CB 32.094 32.094 31.949 0.145 RESID 33 (V): H 7.470 7.470 7.806 -0.336 RESID 34 (L): N 123.533 123.533 119.557 3.976 RESID 34 (L): HA 4.114 4.114 4.107 0.007 RESID 34 (L): CA 54.877 54.877 55.232 -0.355 RESID 34 (L): CB 42.590 42.590 41.489 1.101 RESID 34 (L): H 7.300 7.300 7.715 -0.415 RESID 35 (R): N 125.820 125.820 126.167 -0.347 RESID 35 (R): HA 4.578 4.578 4.216 0.362 RESID 35 (R): CA 54.619 54.619 55.913 -1.294 RESID 35 (R): CB 31.909 31.909 30.792 1.117 RESID 35 (R): H 8.415 8.415 8.416 -0.001 RESID 36 (D): N 123.211 123.211 115.376 7.835 RESID 36 (D): HA 4.156 4.156 4.650 -0.494 RESID 36 (D): CA 57.258 57.258 55.209 2.049 RESID 36 (D): CB 40.400 40.400 41.814 -1.414 RESID 36 (D): H 8.880 8.880 8.469 0.411 RESID 37 (D): N 112.390 112.390 118.793 -6.403 RESID 37 (D): HA 4.614 4.614 4.658 -0.044 RESID 37 (D): CA 52.651 52.651 53.667 -1.016 RESID 37 (D): CB 40.100 40.100 40.766 -0.666 RESID 37 (D): H 7.800 7.800 8.154 -0.354 RESID 38 (S): N 116.534 116.534 116.448 0.086 RESID 38 (S): HA 4.147 4.147 4.371 -0.224 RESID 38 (S): CA 61.186 61.186 58.278 2.908 RESID 38 (S): CB 63.946 63.946 63.238 0.708 RESID 38 (S): H 7.376 7.376 7.965 -0.589 RESID 39 (R): N 124.337 124.337 125.744 -1.407 RESID 39 (R): HA 4.521 4.521 4.370 0.151 RESID 39 (R): CA 55.049 55.049 55.275 -0.226 RESID 39 (R): CB 30.723 30.723 31.225 -0.502 RESID 39 (R): H 10.095 10.095 8.242 1.853 RESID 40 (F): N 122.834 122.834 119.157 3.677 RESID 40 (F): HA 3.916 3.916 4.686 -0.770 RESID 40 (F): CA 62.869 62.869 58.837 4.032 RESID 40 (F): CB 39.662 39.662 38.089 1.573 RESID 40 (F): H 7.498 7.498 8.238 -0.740 RESID 41 (L): N 117.682 117.682 118.137 -0.455 RESID 41 (L): HA 4.519 4.519 4.416 0.103 RESID 41 (L): CA 58.111 58.111 56.171 1.940 RESID 41 (L): CB 41.087 41.087 42.719 -1.632 RESID 41 (L): H 8.619 8.619 7.819 0.800 RESID 42 (D): N 114.800 114.800 120.048 -5.248 RESID 42 (D): HA 4.185 4.185 4.430 -0.245 RESID 42 (D): CA 57.713 57.713 56.593 1.120 RESID 42 (D): CB 41.206 41.206 41.099 0.107 RESID 42 (D): H 8.239 8.239 8.259 -0.020 RESID 43 (D): N 111.125 111.125 119.352 -8.227 RESID 43 (D): HA 4.915 4.915 4.517 0.398 RESID 43 (D): CA 56.105 56.105 56.315 -0.210 RESID 43 (D): CB 41.703 41.703 40.802 0.901 RESID 43 (D): H 7.355 7.355 8.283 -0.928 RESID 44 (L): N 114.924 114.924 118.190 -3.266 RESID 44 (L): HA 4.273 4.273 4.071 0.202 RESID 44 (L): CA 54.480 54.480 56.724 -2.244 RESID 44 (L): CB 41.671 41.671 42.467 -0.796 RESID 44 (L): H 7.172 7.172 7.574 -0.402 RESID 45 (H): N 114.429 114.429 114.551 -0.122 RESID 45 (H): HA 4.581 4.581 4.327 0.254 RESID 45 (H): CA 56.189 56.189 56.998 -0.809 RESID 45 (H): CB 26.073 26.073 28.112 -2.039 RESID 45 (H): H 7.308 7.308 7.919 -0.611 RESID 46 (M): N 118.597 118.597 121.605 -3.008 RESID 46 (M): HA 4.614 4.614 4.839 -0.225 RESID 46 (M): CA 55.646 55.646 54.363 1.283 RESID 46 (M): CB 35.501 35.501 37.149 -1.648 RESID 46 (M): H 8.618 8.618 8.240 0.378 RESID 47 (S): N 116.110 116.110 113.541 2.569 RESID 47 (S): HA 4.559 4.559 4.956 -0.397 RESID 47 (S): CA 56.696 56.696 57.133 -0.438 RESID 47 (S): CB 65.888 65.888 66.419 -0.531 RESID 47 (S): H 8.446 8.446 8.281 0.165 RESID 48 (S): N 116.756 116.756 117.802 -1.046 RESID 48 (S): HA 3.701 3.701 4.209 -0.508 RESID 48 (S): CA 62.260 62.260 61.538 0.723 RESID 48 (S): CB 62.289 62.289 62.792 -0.503 RESID 48 (S): H 8.948 8.948 8.845 0.103 RESID 49 (I): N 122.227 122.227 120.913 1.314 RESID 49 (I): HA 3.806 3.806 3.868 -0.062 RESID 49 (I): CA 64.215 64.215 64.221 -0.006 RESID 49 (I): CB 38.059 38.059 36.553 1.506 RESID 49 (I): H 7.595 7.595 8.271 -0.676 RESID 50 (T): N 120.233 120.233 115.960 4.273 RESID 50 (T): HA 3.878 3.878 3.968 -0.090 RESID 50 (T): CA 66.427 66.427 65.719 0.708 RESID 50 (T): CB 68.223 68.223 68.338 -0.115 RESID 50 (T): H 7.539 7.539 7.951 -0.412 RESID 51 (V): N 121.320 121.320 121.759 -0.439 RESID 51 (V): HA 3.090 3.090 3.565 -0.475 RESID 51 (V): CA 67.440 67.440 66.991 0.449 RESID 51 (V): CB 31.087 31.087 31.271 -0.184 RESID 51 (V): H 8.178 8.178 8.635 -0.457 RESID 52 (G): N 105.968 105.968 104.383 1.585 RESID 52 (G): CA 47.339 47.339 46.453 0.886 RESID 52 (G): H 8.004 8.004 7.767 0.237 RESID 53 (Q): N 120.486 120.486 117.802 2.684 RESID 53 (Q): HA 4.086 4.086 4.282 -0.196 RESID 53 (Q): CA 58.919 58.919 57.383 1.536 RESID 53 (Q): CB 27.867 27.867 29.373 -1.506 RESID 53 (Q): H 7.675 7.675 7.824 -0.149 RESID 54 (L): N 121.901 121.901 115.466 6.435 RESID 54 (L): HA 4.049 4.049 4.638 -0.589 RESID 54 (L): CA 58.661 58.661 56.740 1.921 RESID 54 (L): CB 42.426 42.426 42.512 -0.086 RESID 54 (L): H 8.038 8.038 7.395 0.643 RESID 55 (V): N 119.226 119.226 120.956 -1.730 RESID 55 (V): HA 3.543 3.543 3.713 -0.170 RESID 55 (V): CA 66.871 66.871 64.845 2.026 RESID 55 (V): CB 31.392 31.392 31.165 0.227 RESID 55 (V): H 8.375 8.375 8.561 -0.186 RESID 56 (N): N 117.987 117.987 117.383 0.604 RESID 56 (N): HA 4.473 4.473 4.547 -0.074 RESID 56 (N): CA 56.557 56.557 55.722 0.834 RESID 56 (N): CB 38.509 38.509 38.372 0.137 RESID 56 (N): H 7.521 7.521 8.270 -0.749 RESID 57 (E): N 121.765 121.765 120.009 1.756 RESID 57 (E): HA 4.070 4.070 4.192 -0.122 RESID 57 (E): CA 59.496 59.496 58.807 0.689 RESID 57 (E): CB 29.395 29.395 29.730 -0.335 RESID 57 (E): H 8.225 8.225 7.707 0.518 RESID 58 (A): N 123.779 123.779 122.091 1.688 RESID 58 (A): HA 3.874 3.874 4.284 -0.410 RESID 58 (A): CA 55.227 55.227 54.941 0.286 RESID 58 (A): CB 18.388 18.388 18.253 0.135 RESID 58 (A): H 8.659 8.659 7.438 1.221 RESID 59 (A): N 118.656 118.656 121.763 -3.107 RESID 59 (A): HA 3.819 3.819 3.928 -0.109 RESID 59 (A): CA 55.871 55.871 55.225 0.646 RESID 59 (A): CB 18.152 18.152 18.529 -0.377 RESID 59 (A): H 8.537 8.537 7.687 0.850 RESID 60 (R): N 117.701 117.701 118.176 -0.475 RESID 60 (R): HA 4.096 4.096 3.906 0.190 RESID 60 (R): CA 59.609 59.609 58.616 0.993 RESID 60 (R): CB 29.974 29.974 29.314 0.660 RESID 60 (R): H 7.923 7.923 7.665 0.258 RESID 61 (A): N 123.271 123.271 121.948 1.323 RESID 61 (A): HA 4.137 4.137 4.094 0.043 RESID 61 (A): CA 54.912 54.912 54.277 0.635 RESID 61 (A): CB 18.304 18.304 18.420 -0.116 RESID 61 (A): H 8.044 8.044 7.466 0.578 RESID 62 (M): N 114.725 114.725 116.080 -1.355 RESID 62 (M): HA 4.297 4.297 4.145 0.152 RESID 62 (M): CA 56.392 56.392 57.648 -1.256 RESID 62 (M): CB 34.827 34.827 33.140 1.687 RESID 62 (M): H 7.710 7.710 8.193 -0.483 RESID 63 (G): N 108.268 108.268 106.208 2.060 RESID 63 (G): CA 46.079 46.079 44.791 1.288 RESID 63 (G): H 7.846 7.846 7.584 0.262 RESID 64 (L): N 119.547 119.547 120.147 -0.600 RESID 64 (L): HA 4.526 4.526 4.549 -0.023 RESID 64 (L): CA 53.605 53.605 54.237 -0.632 RESID 64 (L): CB 43.784 43.784 42.483 1.301 RESID 64 (L): H 8.183 8.183 8.271 -0.088 RESID 65 (S): N 115.418 115.418 112.320 3.098 RESID 65 (S): HA 4.328 4.328 4.221 0.107 RESID 65 (S): CA 58.319 58.319 59.052 -0.733 RESID 65 (S): CB 64.181 64.181 63.348 0.833 RESID 65 (S): H 8.302 8.302 8.330 -0.028 RESID 66 (A): N 124.266 124.266 125.322 -1.056 RESID 66 (A): HA 4.212 4.212 4.584 -0.372 RESID 66 (A): CA 52.624 52.624 52.497 0.127 RESID 66 (A): CB 19.309 19.309 18.328 0.981 RESID 66 (A): H 8.262 8.262 8.558 -0.296 RESID 67 (V): N 118.373 118.373 117.664 0.709 RESID 67 (V): HA 4.049 4.049 4.144 -0.095 RESID 67 (V): CA 62.010 62.010 62.103 -0.094 RESID 67 (V): CB 33.495 33.495 32.288 1.207 RESID 67 (V): H 7.949 7.949 7.330 0.619 RESID 68 (A): N 127.696 127.696 119.886 7.810 RESID 68 (A): HA 4.308 4.308 4.033 0.275 RESID 68 (A): CA 52.070 52.070 53.967 -1.897 RESID 68 (A): CB 19.220 19.220 17.649 1.571 RESID 68 (A): H 8.319 8.319 8.147 0.172 RESID 69 (M): N 120.285 120.285 111.213 9.072 RESID 69 (M): HA 4.664 4.664 4.797 -0.133 RESID 69 (M): CA 53.004 53.004 54.042 -1.038 RESID 69 (M): CB 32.678 32.678 32.282 0.396 RESID 69 (M): H 8.224 8.224 7.360 0.864 RESID 70 (P): HA 4.446 4.446 4.437 0.009 RESID 70 (P): CA 63.452 63.452 64.687 -1.235 RESID 70 (P): CB 32.012 32.012 32.259 -0.247 RESID 71 (T): N 112.663 112.663 109.584 3.079 RESID 71 (T): HA 4.074 4.074 3.767 0.307 RESID 71 (T): CA 62.869 62.869 61.506 1.363 RESID 71 (T): CB 69.516 69.516 69.807 -0.291 RESID 71 (T): H 7.957 7.957 7.536 0.421 RESID 72 (N): N 120.054 120.054 119.455 0.599 RESID 72 (N): HA 4.695 4.695 3.972 0.723 RESID 72 (N): CA 52.856 52.856 55.896 -3.040 RESID 72 (N): CB 38.165 38.165 37.692 0.473 RESID 72 (N): H 8.227 8.227 8.219 0.008 RESID 73 (F): N 121.570 121.570 115.288 6.282 RESID 73 (F): HA 4.342 4.342 3.757 0.585 RESID 73 (F): CA 59.609 59.609 60.477 -0.868 RESID 73 (F): CB 39.000 39.000 36.772 2.228 RESID 73 (F): H 8.331 8.331 8.265 0.066 RESID 74 (A): N 121.047 121.047 122.079 -1.032 RESID 74 (A): HA 4.074 4.074 4.158 -0.084 RESID 74 (A): CA 54.705 54.705 54.987 -0.282 RESID 74 (A): CB 19.159 19.159 19.013 0.146 RESID 74 (A): H 8.163 8.163 8.087 0.076 RESID 75 (T): N 104.824 104.824 114.057 -9.233 RESID 75 (T): HA 4.475 4.475 4.370 0.105 RESID 75 (T): CA 60.669 60.669 61.472 -0.804 RESID 75 (T): CB 69.543 69.543 66.864 2.679 RESID 75 (T): H 7.581 7.581 8.216 -0.635 RESID 76 (A): N 124.548 124.548 125.802 -1.254 RESID 76 (A): HA 4.714 4.714 4.828 -0.114 RESID 76 (A): CA 52.929 52.929 50.602 2.326 RESID 76 (A): CB 20.661 20.661 22.195 -1.534 RESID 76 (A): H 7.689 7.689 7.935 -0.246 RESID 77 (T): N 108.654 108.654 110.911 -2.257 RESID 77 (T): HA 5.017 5.017 4.630 0.387 RESID 77 (T): CA 58.847 58.847 59.813 -0.966 RESID 77 (T): CB 73.369 73.369 71.955 1.414 RESID 77 (T): H 7.495 7.495 8.175 -0.680 RESID 78 (V): N 120.107 120.107 117.139 2.968 RESID 78 (V): HA 3.418 3.418 4.050 -0.632 RESID 78 (V): CA 67.446 67.446 66.494 0.952 RESID 78 (V): CB 31.949 31.949 31.560 0.389 RESID 78 (V): H 7.373 7.373 7.955 -0.582 RESID 79 (R): N 117.131 117.131 118.612 -1.481 RESID 79 (R): HA 3.877 3.877 4.186 -0.309 RESID 79 (R): CA 59.566 59.566 57.994 1.572 RESID 79 (R): CB 30.174 30.174 29.669 0.505 RESID 79 (R): H 8.518 8.518 7.910 0.608 RESID 80 (E): N 118.542 118.542 120.757 -2.215 RESID 80 (E): HA 4.033 4.033 4.133 -0.100 RESID 80 (E): CA 59.427 59.427 59.335 0.092 RESID 80 (E): CB 30.206 30.206 29.731 0.475 RESID 80 (E): H 7.847 7.847 8.063 -0.216 RESID 81 (M): N 119.630 119.630 119.070 0.560 RESID 81 (M): HA 4.158 4.158 4.150 0.008 RESID 81 (M): CA 59.025 59.025 59.051 -0.026 RESID 81 (M): CB 32.916 32.916 32.697 0.219 RESID 81 (M): H 8.211 8.211 8.324 -0.113 RESID 82 (A): N 120.463 120.463 120.941 -0.478 RESID 82 (A): HA 3.911 3.911 4.196 -0.285 RESID 82 (A): CA 56.004 56.004 54.473 1.531 RESID 82 (A): CB 18.430 18.430 18.378 0.052 RESID 82 (A): H 7.978 7.978 7.631 0.347 RESID 83 (E): N 116.663 116.663 119.949 -3.286 RESID 83 (E): HA 4.034 4.034 3.918 0.116 RESID 83 (E): CA 59.476 59.476 59.746 -0.270 RESID 83 (E): CB 29.470 29.470 29.588 -0.118 RESID 83 (E): H 8.608 8.608 7.846 0.762 RESID 84 (A): N 122.742 122.742 121.323 1.419 RESID 84 (A): HA 4.241 4.241 3.924 0.317 RESID 84 (A): CA 54.970 54.970 55.326 -0.356 RESID 84 (A): CB 18.150 18.150 18.298 -0.148 RESID 84 (A): H 7.918 7.918 7.691 0.227 RESID 85 (L): N 119.158 119.158 118.312 0.846 RESID 85 (L): HA 3.945 3.945 3.913 0.032 RESID 85 (L): CA 57.849 57.849 57.390 0.459 RESID 85 (L): CB 41.884 41.884 41.901 -0.017 RESID 85 (L): H 7.692 7.692 7.722 -0.030 RESID 86 (E): N 118.441 118.441 120.066 -1.625 RESID 86 (E): HA 4.053 4.053 4.055 -0.002 RESID 86 (E): CA 59.131 59.131 58.900 0.231 RESID 86 (E): CB 29.868 29.868 28.986 0.882 RESID 86 (E): H 8.152 8.152 8.684 -0.532 RESID 87 (A): N 120.690 120.690 121.320 -0.630 RESID 87 (A): HA 4.139 4.139 4.253 -0.114 RESID 87 (A): CA 54.506 54.506 54.111 0.396 RESID 87 (A): CB 18.435 18.435 18.439 -0.004 RESID 87 (A): H 7.899 7.899 8.198 -0.299 RESID 88 (R): N 117.642 117.642 118.666 -1.024 RESID 88 (R): HA 4.204 4.204 4.049 0.155 RESID 88 (R): CA 57.435 57.435 58.300 -0.865 RESID 88 (R): CB 30.106 30.106 29.344 0.762 RESID 88 (R): H 7.593 7.593 7.956 -0.363 RESID 89 (E): N 121.080 121.080 117.947 3.133 RESID 89 (E): HA 4.047 4.047 4.038 0.009 RESID 89 (E): CA 58.858 58.858 58.602 0.256 RESID 89 (E): CB 29.912 29.912 28.900 1.012 RESID 89 (E): H 8.222 8.222 7.809 0.413 RESID 90 (R): N 117.834 117.834 118.420 -0.586 RESID 90 (R): HA 4.212 4.212 4.149 0.063 RESID 90 (R): CA 57.409 57.409 58.182 -0.773 RESID 90 (R): CB 30.906 30.906 30.942 -0.036 RESID 90 (R): H 7.924 7.924 7.562 0.362 RESID 91 (E): N 118.786 118.786 117.218 1.568 RESID 91 (E): HA 4.254 4.254 4.381 -0.127 RESID 91 (E): CA 56.693 56.693 56.573 0.120 RESID 91 (E): CB 30.416 30.416 30.748 -0.332 RESID 91 (E): H 7.749 7.749 7.583 0.166 RESID 92 (A): N 125.247 125.247 128.222 -2.975 RESID 92 (A): HA 4.551 4.551 4.930 -0.379 RESID 92 (A): CA 51.073 51.073 50.251 0.822 RESID 92 (A): CB 18.443 18.443 19.042 -0.599 RESID 92 (A): H 7.888 7.888 8.350 -0.462 RESID 93 (P): HA 4.383 4.383 4.451 -0.068 RESID 93 (P): CA 63.744 63.744 62.807 0.937 RESID 93 (P): CB 32.122 32.122 32.217 -0.095 RESID 94 (H): N 118.597 118.597 117.617 0.980 RESID 94 (H): HA 4.639 4.639 4.902 -0.263 RESID 94 (H): CA 56.044 56.044 56.030 0.014 RESID 94 (H): CB 29.789 29.789 29.491 0.298 RESID 94 (H): H 8.392 8.392 8.491 -0.099 RESID 95 (L): N 123.443 123.443 122.799 0.644 RESID 95 (L): HA 4.287 4.287 4.853 -0.566 RESID 95 (L): CA 55.233 55.233 53.370 1.863 RESID 95 (L): CB 42.710 42.710 43.446 -0.736 RESID 95 (L): H 8.061 8.061 8.168 -0.107 RESID 96 (E): N 121.295 121.295 120.768 0.527 RESID 96 (E): HA 4.176 4.176 4.757 -0.581 RESID 96 (E): CA 56.706 56.706 56.163 0.543 RESID 96 (E): CB 30.319 30.319 30.766 -0.447 RESID 96 (E): H 8.346 8.346 8.496 -0.150 RESID 97 (H): N 119.932 119.932 121.303 -1.371 RESID 97 (H): HA 4.555 4.555 4.674 -0.119 RESID 97 (H): CA 56.042 56.042 54.886 1.156 RESID 97 (H): H 8.251 8.251 8.640 -0.389 RESID 98 (H): N 125.446 125.446 119.509 5.937 RESID 98 (H): HA 4.363 4.363 5.045 -0.682 RESID 98 (H): CA 57.303 57.303 55.063 2.240 RESID 98 (H): CB 30.319 30.319 30.503 -0.184 RESID 98 (H): H 8.054 8.054 7.929 0.125 N HA C CA CB H RESID 4 (A): 1.769 -0.249 ----- 1.185 -0.095 0.771 RESID 5 (D): -2.411 -0.147 ----- 1.012 -0.182 0.177 RESID 6 (D): -2.628 0.094 ----- 0.896 0.158 -0.148 RESID 7 (T): 3.654 -0.172 ----- 1.156 2.347 -0.246 RESID 8 (A): -1.760 -0.061 ----- 0.182 0.201 0.287 RESID 9 (L): 2.094 0.442 ----- -1.978 0.001 -0.057 RESID 10 (P): ----- -0.026 ----- -0.465 -0.262 ----- RESID 11 (A): 4.235 -0.132 ----- 1.019 -0.794 0.866 RESID 12 (A): 2.485 -0.410 ----- 0.691 -0.953 0.068 RESID 13 (T): 0.389 -0.017 ----- -0.655 -0.769 -0.445 RESID 14 (G): 1.348 ----- ----- 0.598 ----- 0.526 RESID 15 (A): -1.065 -0.096 ----- 1.107 0.998 0.553 RESID 16 (L): -1.746 -0.125 ----- 0.988 -0.048 -0.187 RESID 17 (E): 2.351 -0.171 ----- 2.047 0.501 -0.025 RESID 18 (L): 0.852 0.071 ----- 0.599 0.214 0.587 RESID 19 (V): 1.802 -0.335 ----- 2.003 0.000 1.089 RESID 20 (R): 0.270 -0.714 ----- 3.921 2.593 0.538 RESID 21 (H): -0.957 -0.441 ----- 3.575 -3.261 -0.585 RESID 22 (L): -1.696 -0.135 ----- 0.516 0.502 0.569 RESID 23 (V): 0.616 -0.141 ----- 0.051 0.219 1.468 RESID 24 (A): 1.393 -0.146 ----- 0.618 -0.112 -0.153 RESID 25 (E): -1.040 -0.037 ----- 0.725 0.519 -0.329 RESID 26 (R): 2.399 -0.099 ----- 0.870 -0.958 -0.021 RESID 27 (A): -0.533 -0.204 ----- 0.847 -1.047 0.704 RESID 28 (E): -2.053 -0.182 ----- -0.335 -1.061 -0.487 RESID 29 (L): -1.127 0.021 ----- -0.040 0.413 0.404 RESID 30 (P): ----- 0.029 ----- -0.456 1.506 ----- RESID 31 (V): 4.456 -0.202 ----- 1.777 0.318 0.672 RESID 32 (E): -4.331 -0.374 ----- 2.140 -1.395 0.822 RESID 33 (V): -6.695 0.239 ----- -1.355 0.145 -0.336 RESID 34 (L): 3.976 0.007 ----- -0.355 1.101 -0.415 RESID 35 (R): -0.347 0.362 ----- -1.294 1.117 -0.001 RESID 36 (D): 7.835 -0.494 ----- 2.049 -1.414 0.411 RESID 37 (D): -6.403 -0.044 ----- -1.016 -0.666 -0.354 RESID 38 (S): 0.086 -0.224 ----- 2.908 0.708 -0.589 RESID 39 (R): -1.407 0.151 ----- -0.226 -0.502 1.853 RESID 40 (F): 3.677 -0.770 ----- 4.032 1.573 -0.740 RESID 41 (L): -0.455 0.103 ----- 1.940 -1.632 0.800 RESID 42 (D): -5.248 -0.245 ----- 1.120 0.107 -0.020 RESID 43 (D): -8.227 0.398 ----- -0.210 0.901 -0.928 RESID 44 (L): -3.266 0.202 ----- -2.244 -0.796 -0.402 RESID 45 (H): -0.122 0.254 ----- -0.809 -2.039 -0.611 RESID 46 (M): -3.008 -0.225 ----- 1.283 -1.648 0.378 RESID 47 (S): 2.569 -0.397 ----- -0.438 -0.531 0.165 RESID 48 (S): -1.046 -0.508 ----- 0.723 -0.503 0.103 RESID 49 (I): 1.314 -0.062 ----- -0.006 1.506 -0.676 RESID 50 (T): 4.273 -0.090 ----- 0.708 -0.115 -0.412 RESID 51 (V): -0.439 -0.475 ----- 0.449 -0.184 -0.457 RESID 52 (G): 1.585 ----- ----- 0.886 ----- 0.237 RESID 53 (Q): 2.684 -0.196 ----- 1.536 -1.506 -0.149 RESID 54 (L): 6.435 -0.589 ----- 1.921 -0.086 0.643 RESID 55 (V): -1.730 -0.170 ----- 2.026 0.227 -0.186 RESID 56 (N): 0.604 -0.074 ----- 0.834 0.137 -0.749 RESID 57 (E): 1.756 -0.122 ----- 0.689 -0.335 0.518 RESID 58 (A): 1.688 -0.410 ----- 0.286 0.135 1.221 RESID 59 (A): -3.107 -0.109 ----- 0.646 -0.377 0.850 RESID 60 (R): -0.475 0.190 ----- 0.993 0.660 0.258 RESID 61 (A): 1.323 0.043 ----- 0.635 -0.116 0.578 RESID 62 (M): -1.355 0.152 ----- -1.256 1.687 -0.483 RESID 63 (G): 2.060 ----- ----- 1.288 ----- 0.262 RESID 64 (L): -0.600 -0.023 ----- -0.632 1.301 -0.088 RESID 65 (S): 3.098 0.107 ----- -0.733 0.833 -0.028 RESID 66 (A): -1.056 -0.372 ----- 0.127 0.981 -0.296 RESID 67 (V): 0.709 -0.095 ----- -0.094 1.207 0.619 RESID 68 (A): 7.810 0.275 ----- -1.897 1.571 0.172 RESID 69 (M): 9.072 -0.133 ----- -1.038 0.396 0.864 RESID 70 (P): ----- 0.009 ----- -1.235 -0.247 ----- RESID 71 (T): 3.079 0.307 ----- 1.363 -0.291 0.421 RESID 72 (N): 0.599 0.723 ----- -3.040 0.473 0.008 RESID 73 (F): 6.282 0.585 ----- -0.868 2.228 0.066 RESID 74 (A): -1.032 -0.084 ----- -0.282 0.146 0.076 RESID 75 (T): -9.233 0.105 ----- -0.804 2.679 -0.635 RESID 76 (A): -1.254 -0.114 ----- 2.326 -1.534 -0.246 RESID 77 (T): -2.257 0.387 ----- -0.966 1.414 -0.680 RESID 78 (V): 2.968 -0.632 ----- 0.952 0.389 -0.582 RESID 79 (R): -1.481 -0.309 ----- 1.572 0.505 0.608 RESID 80 (E): -2.215 -0.100 ----- 0.092 0.475 -0.216 RESID 81 (M): 0.560 0.008 ----- -0.026 0.219 -0.113 RESID 82 (A): -0.478 -0.285 ----- 1.531 0.052 0.347 RESID 83 (E): -3.286 0.116 ----- -0.270 -0.118 0.762 RESID 84 (A): 1.419 0.317 ----- -0.356 -0.148 0.227 RESID 85 (L): 0.846 0.032 ----- 0.459 -0.017 -0.030 RESID 86 (E): -1.625 -0.002 ----- 0.231 0.882 -0.532 RESID 87 (A): -0.630 -0.114 ----- 0.396 -0.004 -0.299 RESID 88 (R): -1.024 0.155 ----- -0.865 0.762 -0.363 RESID 89 (E): 3.133 0.009 ----- 0.256 1.012 0.413 RESID 90 (R): -0.586 0.063 ----- -0.773 -0.036 0.362 RESID 91 (E): 1.568 -0.127 ----- 0.120 -0.332 0.166 RESID 92 (A): -2.975 -0.379 ----- 0.822 -0.599 -0.462 RESID 93 (P): ----- -0.068 ----- 0.937 -0.095 ----- RESID 94 (H): 0.980 -0.263 ----- 0.014 0.298 -0.099 RESID 95 (L): 0.644 -0.566 ----- 1.863 -0.736 -0.107 RESID 96 (E): 0.527 -0.581 ----- 0.543 -0.447 -0.150 RESID 97 (H): -1.371 -0.119 ----- 1.156 ----- -0.389 RESID 98 (H): 5.937 -0.682 ----- 2.240 -0.184 0.125 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 91 Average Difference: -0.279 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 99 Average Difference: 0.075 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 96 Average Difference: -0.481 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 91 Average Difference: -0.111 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 91 Average Difference: -0.089 +/- 0.536 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.099 0.222 RESID 3 (R): CA 56.560 56.560 56.355 0.205 RESID 4 (A): N 125.797 125.797 123.158 2.639 RESID 4 (A): HA 4.283 4.283 4.374 -0.091 RESID 4 (A): CA 52.900 52.900 51.615 1.285 RESID 4 (A): CB 19.411 19.411 19.978 -0.567 RESID 4 (A): H 8.563 8.563 8.239 0.324 RESID 5 (D): N 118.416 118.416 119.216 -0.800 RESID 5 (D): HA 4.584 4.584 4.444 0.140 RESID 5 (D): CA 54.337 54.337 55.437 -1.100 RESID 5 (D): CB 41.186 41.186 41.086 0.100 RESID 5 (D): H 8.208 8.208 8.407 -0.199 RESID 6 (D): N 120.632 120.632 119.854 0.778 RESID 6 (D): HA 4.578 4.578 4.286 0.292 RESID 6 (D): CA 54.589 54.589 55.393 -0.804 RESID 6 (D): CB 41.239 41.239 40.466 0.773 RESID 6 (D): H 8.140 8.140 8.585 -0.445 RESID 7 (T): N 113.693 113.693 113.580 0.113 RESID 7 (T): HA 4.245 4.245 3.936 0.309 RESID 7 (T): CA 62.392 62.392 63.869 -1.477 RESID 7 (T): CB 69.721 69.721 67.742 1.979 RESID 7 (T): H 8.045 8.045 8.587 -0.542 RESID 8 (A): N 126.414 126.414 124.470 1.944 RESID 8 (A): HA 4.314 4.314 4.459 -0.145 RESID 8 (A): CA 52.253 52.253 51.638 0.615 RESID 8 (A): CB 19.464 19.464 20.741 -1.278 RESID 8 (A): H 8.139 8.139 8.197 -0.058 RESID 9 (L): N 122.921 122.921 117.727 5.194 RESID 9 (L): HA 4.559 4.559 4.849 -0.290 RESID 9 (L): CA 53.088 53.088 52.847 0.241 RESID 9 (L): CB 41.929 41.929 40.502 1.427 RESID 9 (L): H 8.113 8.113 8.260 -0.147 RESID 10 (P): HA 4.367 4.367 4.286 0.081 RESID 10 (P): CA 63.373 63.373 63.582 -0.209 RESID 10 (P): CB 31.975 31.975 31.891 0.084 RESID 11 (A): N 124.349 124.349 120.638 3.711 RESID 11 (A): HA 4.262 4.262 3.997 0.265 RESID 11 (A): CA 52.496 52.496 52.476 0.020 RESID 11 (A): CB 19.424 19.424 17.990 1.434 RESID 11 (A): H 8.317 8.317 8.051 0.266 RESID 12 (A): N 123.291 123.291 124.865 -1.574 RESID 12 (A): HA 4.380 4.380 4.406 -0.026 RESID 12 (A): CA 52.461 52.461 51.904 0.556 RESID 12 (A): CB 19.557 19.557 19.684 -0.127 RESID 12 (A): H 8.287 8.287 8.159 0.128 RESID 13 (T): N 112.758 112.758 114.211 -1.453 RESID 13 (T): HA 4.350 4.350 4.462 -0.112 RESID 13 (T): CA 62.074 62.074 61.968 0.107 RESID 13 (T): CB 70.070 70.070 68.606 1.464 RESID 13 (T): H 8.074 8.074 7.862 0.212 RESID 14 (G): N 110.774 110.774 113.275 -2.501 RESID 14 (G): CA 45.692 45.692 45.617 0.076 RESID 14 (G): H 8.405 8.405 8.017 0.388 RESID 15 (A): N 124.127 124.127 127.045 -2.918 RESID 15 (A): HA 4.137 4.137 3.855 0.282 RESID 15 (A): CA 55.368 55.368 54.102 1.266 RESID 15 (A): CB 20.100 20.100 17.727 2.373 RESID 15 (A): H 8.866 8.866 8.278 0.588 RESID 16 (L): N 118.013 118.013 122.225 -4.212 RESID 16 (L): HA 3.870 3.870 4.004 -0.134 RESID 16 (L): CA 58.820 58.820 58.059 0.760 RESID 16 (L): CB 41.332 41.332 41.301 0.031 RESID 16 (L): H 8.414 8.414 8.310 0.104 RESID 17 (E): N 117.730 117.730 117.563 0.167 RESID 17 (E): HA 3.978 3.978 4.147 -0.169 RESID 17 (E): CA 59.909 59.909 58.211 1.698 RESID 17 (E): CB 29.212 29.212 28.668 0.544 RESID 17 (E): H 8.088 8.088 8.352 -0.264 RESID 18 (L): N 121.355 121.355 120.528 0.827 RESID 18 (L): HA 4.165 4.165 4.082 0.083 RESID 18 (L): CA 58.469 58.469 58.011 0.458 RESID 18 (L): CB 42.459 42.459 42.115 0.344 RESID 18 (L): H 7.767 7.767 7.585 0.182 RESID 19 (V): N 118.522 118.522 116.617 1.905 RESID 19 (V): HA 3.424 3.424 3.758 -0.334 RESID 19 (V): CA 67.958 67.958 65.978 1.980 RESID 19 (V): CB 31.922 31.922 31.930 -0.007 RESID 19 (V): H 8.661 8.661 7.657 1.004 RESID 20 (R): N 117.959 117.959 117.640 0.319 RESID 20 (R): HA 3.576 3.576 4.281 -0.705 RESID 20 (R): CA 60.994 60.994 56.824 4.170 RESID 20 (R): CB 30.703 30.703 28.051 2.652 RESID 20 (R): H 8.705 8.705 8.260 0.445 RESID 21 (H): N 115.245 115.245 116.380 -1.135 RESID 21 (H): HA 4.144 4.144 4.572 -0.428 RESID 21 (H): CA 60.536 60.536 57.026 3.510 RESID 21 (H): CB 29.099 29.099 32.714 -3.615 RESID 21 (H): H 7.811 7.811 8.249 -0.438 RESID 22 (L): N 119.884 119.884 120.258 -0.374 RESID 22 (L): HA 4.078 4.078 4.133 -0.055 RESID 22 (L): CA 58.164 58.164 58.121 0.043 RESID 22 (L): CB 42.889 42.889 42.107 0.782 RESID 22 (L): H 8.301 8.301 7.655 0.646 RESID 23 (V): N 119.391 119.391 118.585 0.806 RESID 23 (V): HA 3.429 3.429 3.665 -0.236 RESID 23 (V): CA 67.179 67.179 66.700 0.479 RESID 23 (V): CB 31.366 31.366 31.501 -0.135 RESID 23 (V): H 8.897 8.897 7.374 1.523 RESID 24 (A): N 121.610 121.610 121.337 0.273 RESID 24 (A): HA 3.851 3.851 3.980 -0.129 RESID 24 (A): CA 55.944 55.944 55.054 0.890 RESID 24 (A): CB 18.042 18.042 18.492 -0.450 RESID 24 (A): H 8.276 8.276 8.165 0.111 RESID 25 (E): N 114.822 114.822 116.717 -1.895 RESID 25 (E): HA 4.042 4.042 4.269 -0.227 RESID 25 (E): CA 59.255 59.255 58.436 0.819 RESID 25 (E): CB 29.951 29.951 29.177 0.774 RESID 25 (E): H 7.693 7.693 8.074 -0.381 RESID 26 (R): N 118.510 118.510 117.087 1.423 RESID 26 (R): HA 4.252 4.252 4.361 -0.109 RESID 26 (R): CA 57.090 57.090 56.394 0.696 RESID 26 (R): CB 30.080 30.080 30.081 -0.001 RESID 26 (R): H 7.783 7.783 7.488 0.295 RESID 27 (A): N 120.375 120.375 119.663 0.712 RESID 27 (A): HA 4.342 4.342 4.555 -0.213 RESID 27 (A): CA 52.134 52.134 52.355 -0.221 RESID 27 (A): CB 19.283 19.283 21.395 -2.112 RESID 27 (A): H 8.638 8.638 7.954 0.684 RESID 28 (E): N 115.494 115.494 116.268 -0.774 RESID 28 (E): HA 3.873 3.873 4.399 -0.526 RESID 28 (E): CA 56.940 56.940 57.107 -0.167 RESID 28 (E): CB 27.058 27.058 30.687 -3.629 RESID 28 (E): H 7.734 7.734 8.076 -0.342 RESID 29 (L): N 119.978 119.978 120.812 -0.834 RESID 29 (L): HA 4.898 4.898 4.984 -0.086 RESID 29 (L): CA 51.498 51.498 51.601 -0.103 RESID 29 (L): CB 45.348 45.348 45.254 0.094 RESID 29 (L): H 8.075 8.075 7.974 0.101 RESID 30 (P): HA 4.461 4.461 4.465 -0.004 RESID 30 (P): CA 62.524 62.524 62.798 -0.274 RESID 30 (P): CB 32.015 32.015 30.154 1.861 RESID 31 (V): N 123.773 123.773 121.247 2.526 RESID 31 (V): HA 3.540 3.540 3.886 -0.346 RESID 31 (V): CA 65.493 65.493 64.264 1.229 RESID 31 (V): CB 31.865 31.865 31.672 0.193 RESID 31 (V): H 8.432 8.432 8.219 0.213 RESID 32 (E): N 117.215 117.215 120.125 -2.910 RESID 32 (E): HA 4.053 4.053 4.682 -0.629 RESID 32 (E): CA 59.131 59.131 56.833 2.298 RESID 32 (E): CB 28.781 28.781 30.233 -1.452 RESID 32 (E): H 8.971 8.971 8.332 0.639 RESID 33 (V): N 113.611 113.611 115.953 -2.342 RESID 33 (V): HA 4.214 4.214 4.467 -0.253 RESID 33 (V): CA 61.795 61.795 61.026 0.769 RESID 33 (V): CB 32.094 32.094 31.290 0.804 RESID 33 (V): H 7.470 7.470 7.564 -0.094 RESID 34 (L): N 123.533 123.533 123.114 0.419 RESID 34 (L): HA 4.114 4.114 4.404 -0.290 RESID 34 (L): CA 54.877 54.877 54.888 -0.011 RESID 34 (L): CB 42.590 42.590 42.111 0.479 RESID 34 (L): H 7.300 7.300 7.841 -0.541 RESID 35 (R): N 125.820 125.820 126.153 -0.333 RESID 35 (R): HA 4.578 4.578 4.089 0.489 RESID 35 (R): CA 54.619 54.619 56.620 -2.001 RESID 35 (R): CB 31.909 31.909 30.770 1.139 RESID 35 (R): H 8.415 8.415 8.440 -0.025 RESID 36 (D): N 123.211 123.211 116.886 6.325 RESID 36 (D): HA 4.156 4.156 4.609 -0.453 RESID 36 (D): CA 57.258 57.258 55.415 1.843 RESID 36 (D): CB 40.400 40.400 41.513 -1.113 RESID 36 (D): H 8.880 8.880 8.595 0.285 RESID 37 (D): N 112.390 112.390 118.603 -6.213 RESID 37 (D): HA 4.614 4.614 4.707 -0.093 RESID 37 (D): CA 52.651 52.651 53.403 -0.751 RESID 37 (D): CB 40.100 40.100 40.890 -0.790 RESID 37 (D): H 7.800 7.800 8.086 -0.286 RESID 38 (S): N 116.534 116.534 116.245 0.289 RESID 38 (S): HA 4.147 4.147 4.342 -0.195 RESID 38 (S): CA 61.186 61.186 58.102 3.084 RESID 38 (S): CB 63.946 63.946 62.461 1.485 RESID 38 (S): H 7.376 7.376 7.978 -0.602 RESID 39 (R): N 124.337 124.337 125.534 -1.197 RESID 39 (R): HA 4.521 4.521 4.223 0.298 RESID 39 (R): CA 55.049 55.049 55.864 -0.815 RESID 39 (R): CB 30.723 30.723 30.910 -0.188 RESID 39 (R): H 10.095 10.095 7.874 2.221 RESID 40 (F): N 122.834 122.834 118.876 3.958 RESID 40 (F): HA 3.916 3.916 4.666 -0.750 RESID 40 (F): CA 62.869 62.869 58.761 4.109 RESID 40 (F): CB 39.662 39.662 38.054 1.608 RESID 40 (F): H 7.498 7.498 8.225 -0.727 RESID 41 (L): N 117.682 117.682 117.573 0.109 RESID 41 (L): HA 4.519 4.519 4.164 0.355 RESID 41 (L): CA 58.111 58.111 55.907 2.204 RESID 41 (L): CB 41.087 41.087 42.711 -1.623 RESID 41 (L): H 8.619 8.619 7.732 0.887 RESID 42 (D): N 114.800 114.800 119.769 -4.969 RESID 42 (D): HA 4.185 4.185 4.487 -0.302 RESID 42 (D): CA 57.713 57.713 56.754 0.959 RESID 42 (D): CB 41.206 41.206 40.863 0.343 RESID 42 (D): H 8.239 8.239 8.235 0.004 RESID 43 (D): N 111.125 111.125 118.831 -7.706 RESID 43 (D): HA 4.915 4.915 4.613 0.302 RESID 43 (D): CA 56.105 56.105 55.350 0.755 RESID 43 (D): CB 41.703 41.703 40.748 0.955 RESID 43 (D): H 7.355 7.355 8.058 -0.703 RESID 44 (L): N 114.924 114.924 118.097 -3.173 RESID 44 (L): HA 4.273 4.273 4.046 0.227 RESID 44 (L): CA 54.480 54.480 57.006 -2.526 RESID 44 (L): CB 41.671 41.671 42.440 -0.769 RESID 44 (L): H 7.172 7.172 7.598 -0.426 RESID 45 (H): N 114.429 114.429 115.746 -1.317 RESID 45 (H): HA 4.581 4.581 4.354 0.227 RESID 45 (H): CA 56.189 56.189 56.828 -0.639 RESID 45 (H): CB 26.073 26.073 28.227 -2.154 RESID 45 (H): H 7.308 7.308 7.845 -0.537 RESID 46 (M): N 118.597 118.597 122.258 -3.661 RESID 46 (M): HA 4.614 4.614 4.866 -0.252 RESID 46 (M): CA 55.646 55.646 54.396 1.250 RESID 46 (M): CB 35.501 35.501 37.319 -1.818 RESID 46 (M): H 8.618 8.618 8.274 0.344 RESID 47 (S): N 116.110 116.110 114.941 1.169 RESID 47 (S): HA 4.559 4.559 4.889 -0.330 RESID 47 (S): CA 56.696 56.696 56.370 0.326 RESID 47 (S): CB 65.888 65.888 66.041 -0.153 RESID 47 (S): H 8.446 8.446 8.459 -0.013 RESID 48 (S): N 116.756 116.756 118.434 -1.678 RESID 48 (S): HA 3.701 3.701 4.228 -0.527 RESID 48 (S): CA 62.260 62.260 62.191 0.069 RESID 48 (S): CB 62.289 62.289 62.738 -0.449 RESID 48 (S): H 8.948 8.948 8.816 0.132 RESID 49 (I): N 122.227 122.227 121.276 0.951 RESID 49 (I): HA 3.806 3.806 3.775 0.031 RESID 49 (I): CA 64.215 64.215 64.786 -0.571 RESID 49 (I): CB 38.059 38.059 36.144 1.915 RESID 49 (I): H 7.595 7.595 8.180 -0.585 RESID 50 (T): N 120.233 120.233 116.058 4.175 RESID 50 (T): HA 3.878 3.878 3.972 -0.094 RESID 50 (T): CA 66.427 66.427 66.325 0.102 RESID 50 (T): CB 68.223 68.223 68.289 -0.066 RESID 50 (T): H 7.539 7.539 7.831 -0.292 RESID 51 (V): N 121.320 121.320 120.425 0.895 RESID 51 (V): HA 3.090 3.090 3.567 -0.477 RESID 51 (V): CA 67.440 67.440 66.878 0.562 RESID 51 (V): CB 31.087 31.087 31.272 -0.185 RESID 51 (V): H 8.178 8.178 8.658 -0.480 RESID 52 (G): N 105.968 105.968 105.500 0.468 RESID 52 (G): CA 47.339 47.339 46.387 0.952 RESID 52 (G): H 8.004 8.004 7.694 0.310 RESID 53 (Q): N 120.486 120.486 118.720 1.766 RESID 53 (Q): HA 4.086 4.086 4.262 -0.176 RESID 53 (Q): CA 58.919 58.919 57.136 1.783 RESID 53 (Q): CB 27.867 27.867 29.381 -1.514 RESID 53 (Q): H 7.675 7.675 7.673 0.002 RESID 54 (L): N 121.901 121.901 116.963 4.938 RESID 54 (L): HA 4.049 4.049 4.572 -0.523 RESID 54 (L): CA 58.661 58.661 56.823 1.838 RESID 54 (L): CB 42.426 42.426 42.368 0.058 RESID 54 (L): H 8.038 8.038 7.333 0.705 RESID 55 (V): N 119.226 119.226 120.774 -1.548 RESID 55 (V): HA 3.543 3.543 3.692 -0.149 RESID 55 (V): CA 66.871 66.871 64.857 2.014 RESID 55 (V): CB 31.392 31.392 30.980 0.412 RESID 55 (V): H 8.375 8.375 8.518 -0.143 RESID 56 (N): N 117.987 117.987 117.305 0.682 RESID 56 (N): HA 4.473 4.473 4.454 0.019 RESID 56 (N): CA 56.557 56.557 56.135 0.422 RESID 56 (N): CB 38.509 38.509 38.393 0.116 RESID 56 (N): H 7.521 7.521 8.409 -0.888 RESID 57 (E): N 121.765 121.765 120.066 1.699 RESID 57 (E): HA 4.070 4.070 4.175 -0.105 RESID 57 (E): CA 59.496 59.496 58.597 0.899 RESID 57 (E): CB 29.395 29.395 29.654 -0.259 RESID 57 (E): H 8.225 8.225 7.546 0.679 RESID 58 (A): N 123.779 123.779 121.814 1.965 RESID 58 (A): HA 3.874 3.874 4.225 -0.351 RESID 58 (A): CA 55.227 55.227 54.909 0.318 RESID 58 (A): CB 18.388 18.388 18.224 0.164 RESID 58 (A): H 8.659 8.659 7.557 1.102 RESID 59 (A): N 118.656 118.656 121.505 -2.849 RESID 59 (A): HA 3.819 3.819 3.930 -0.111 RESID 59 (A): CA 55.871 55.871 54.783 1.088 RESID 59 (A): CB 18.152 18.152 18.152 -0.000 RESID 59 (A): H 8.537 8.537 7.603 0.934 RESID 60 (R): N 117.701 117.701 118.710 -1.009 RESID 60 (R): HA 4.096 4.096 3.879 0.217 RESID 60 (R): CA 59.609 59.609 59.478 0.131 RESID 60 (R): CB 29.974 29.974 30.321 -0.347 RESID 60 (R): H 7.923 7.923 7.643 0.280 RESID 61 (A): N 123.271 123.271 120.781 2.490 RESID 61 (A): HA 4.137 4.137 4.138 -0.001 RESID 61 (A): CA 54.912 54.912 54.261 0.651 RESID 61 (A): CB 18.304 18.304 18.540 -0.236 RESID 61 (A): H 8.044 8.044 7.432 0.612 RESID 62 (M): N 114.725 114.725 116.761 -2.036 RESID 62 (M): HA 4.297 4.297 4.162 0.135 RESID 62 (M): CA 56.392 56.392 57.204 -0.812 RESID 62 (M): CB 34.827 34.827 33.107 1.720 RESID 62 (M): H 7.710 7.710 7.982 -0.272 RESID 63 (G): N 108.268 108.268 106.985 1.283 RESID 63 (G): CA 46.079 46.079 45.121 0.958 RESID 63 (G): H 7.846 7.846 7.700 0.146 RESID 64 (L): N 119.547 119.547 119.399 0.148 RESID 64 (L): HA 4.526 4.526 4.619 -0.093 RESID 64 (L): CA 53.605 53.605 53.810 -0.206 RESID 64 (L): CB 43.784 43.784 42.781 1.004 RESID 64 (L): H 8.183 8.183 7.860 0.323 RESID 65 (S): N 115.418 115.418 113.300 2.118 RESID 65 (S): HA 4.328 4.328 4.439 -0.111 RESID 65 (S): CA 58.319 58.319 58.465 -0.146 RESID 65 (S): CB 64.181 64.181 63.682 0.499 RESID 65 (S): H 8.302 8.302 8.045 0.257 RESID 66 (A): N 124.266 124.266 124.451 -0.185 RESID 66 (A): HA 4.212 4.212 4.611 -0.399 RESID 66 (A): CA 52.624 52.624 52.596 0.028 RESID 66 (A): CB 19.309 19.309 19.178 0.131 RESID 66 (A): H 8.262 8.262 8.116 0.146 RESID 67 (V): N 118.373 118.373 119.134 -0.761 RESID 67 (V): HA 4.049 4.049 3.967 0.082 RESID 67 (V): CA 62.010 62.010 62.572 -0.562 RESID 67 (V): CB 33.495 33.495 31.816 1.679 RESID 67 (V): H 7.949 7.949 7.568 0.381 RESID 68 (A): N 127.696 127.696 122.761 4.935 RESID 68 (A): HA 4.308 4.308 4.066 0.242 RESID 68 (A): CA 52.070 52.070 52.748 -0.678 RESID 68 (A): CB 19.220 19.220 17.384 1.836 RESID 68 (A): H 8.319 8.319 7.986 0.333 RESID 69 (M): N 120.285 120.285 118.557 1.728 RESID 69 (M): HA 4.664 4.664 4.130 0.534 RESID 69 (M): CA 53.004 53.004 55.352 -2.348 RESID 69 (M): CB 32.678 32.678 31.727 0.951 RESID 69 (M): H 8.224 8.224 8.402 -0.178 RESID 70 (P): HA 4.446 4.446 4.478 -0.032 RESID 70 (P): CA 63.452 63.452 65.017 -1.565 RESID 70 (P): CB 32.012 32.012 32.371 -0.359 RESID 71 (T): N 112.663 112.663 109.249 3.414 RESID 71 (T): HA 4.074 4.074 3.810 0.264 RESID 71 (T): CA 62.869 62.869 60.996 1.873 RESID 71 (T): CB 69.516 69.516 69.297 0.219 RESID 71 (T): H 7.957 7.957 7.401 0.556 RESID 72 (N): N 120.054 120.054 118.797 1.257 RESID 72 (N): HA 4.695 4.695 3.912 0.783 RESID 72 (N): CA 52.856 52.856 56.124 -3.268 RESID 72 (N): CB 38.165 38.165 37.544 0.621 RESID 72 (N): H 8.227 8.227 8.216 0.011 RESID 73 (F): N 121.570 121.570 115.349 6.221 RESID 73 (F): HA 4.342 4.342 3.729 0.613 RESID 73 (F): CA 59.609 59.609 60.382 -0.773 RESID 73 (F): CB 39.000 39.000 36.741 2.259 RESID 73 (F): H 8.331 8.331 8.203 0.128 RESID 74 (A): N 121.047 121.047 122.082 -1.035 RESID 74 (A): HA 4.074 4.074 4.118 -0.044 RESID 74 (A): CA 54.705 54.705 54.900 -0.195 RESID 74 (A): CB 19.159 19.159 18.987 0.172 RESID 74 (A): H 8.163 8.163 8.044 0.119 RESID 75 (T): N 104.824 104.824 113.458 -8.634 RESID 75 (T): HA 4.475 4.475 4.292 0.183 RESID 75 (T): CA 60.669 60.669 61.458 -0.789 RESID 75 (T): CB 69.543 69.543 66.380 3.163 RESID 75 (T): H 7.581 7.581 8.433 -0.852 RESID 76 (A): N 124.548 124.548 127.187 -2.639 RESID 76 (A): HA 4.714 4.714 4.800 -0.086 RESID 76 (A): CA 52.929 52.929 51.092 1.837 RESID 76 (A): CB 20.661 20.661 22.029 -1.368 RESID 76 (A): H 7.689 7.689 7.960 -0.271 RESID 77 (T): N 108.654 108.654 110.873 -2.219 RESID 77 (T): HA 5.017 5.017 4.511 0.506 RESID 77 (T): CA 58.847 58.847 59.844 -0.997 RESID 77 (T): CB 73.369 73.369 71.727 1.642 RESID 77 (T): H 7.495 7.495 8.191 -0.696 RESID 78 (V): N 120.107 120.107 117.748 2.359 RESID 78 (V): HA 3.418 3.418 4.019 -0.601 RESID 78 (V): CA 67.446 67.446 66.638 0.808 RESID 78 (V): CB 31.949 31.949 31.551 0.398 RESID 78 (V): H 7.373 7.373 7.750 -0.377 RESID 79 (R): N 117.131 117.131 118.763 -1.632 RESID 79 (R): HA 3.877 3.877 4.117 -0.240 RESID 79 (R): CA 59.566 59.566 58.186 1.380 RESID 79 (R): CB 30.174 30.174 29.407 0.767 RESID 79 (R): H 8.518 8.518 7.801 0.717 RESID 80 (E): N 118.542 118.542 120.462 -1.920 RESID 80 (E): HA 4.033 4.033 4.091 -0.058 RESID 80 (E): CA 59.427 59.427 59.583 -0.156 RESID 80 (E): CB 30.206 30.206 29.559 0.647 RESID 80 (E): H 7.847 7.847 7.977 -0.130 RESID 81 (M): N 119.630 119.630 119.228 0.402 RESID 81 (M): HA 4.158 4.158 4.119 0.039 RESID 81 (M): CA 59.025 59.025 59.136 -0.111 RESID 81 (M): CB 32.916 32.916 32.655 0.261 RESID 81 (M): H 8.211 8.211 8.363 -0.152 RESID 82 (A): N 120.463 120.463 121.549 -1.086 RESID 82 (A): HA 3.911 3.911 4.139 -0.228 RESID 82 (A): CA 56.004 56.004 54.565 1.439 RESID 82 (A): CB 18.430 18.430 18.260 0.170 RESID 82 (A): H 7.978 7.978 7.576 0.402 RESID 83 (E): N 116.663 116.663 120.016 -3.353 RESID 83 (E): HA 4.034 4.034 3.850 0.184 RESID 83 (E): CA 59.476 59.476 59.915 -0.439 RESID 83 (E): CB 29.470 29.470 29.701 -0.231 RESID 83 (E): H 8.608 8.608 8.042 0.566 RESID 84 (A): N 122.742 122.742 121.152 1.590 RESID 84 (A): HA 4.241 4.241 3.990 0.251 RESID 84 (A): CA 54.970 54.970 55.256 -0.286 RESID 84 (A): CB 18.150 18.150 18.178 -0.028 RESID 84 (A): H 7.918 7.918 8.040 -0.122 RESID 85 (L): N 119.158 119.158 118.389 0.769 RESID 85 (L): HA 3.945 3.945 3.914 0.031 RESID 85 (L): CA 57.849 57.849 57.495 0.354 RESID 85 (L): CB 41.884 41.884 41.699 0.185 RESID 85 (L): H 7.692 7.692 7.710 -0.018 RESID 86 (E): N 118.441 118.441 120.766 -2.325 RESID 86 (E): HA 4.053 4.053 4.332 -0.279 RESID 86 (E): CA 59.131 59.131 58.807 0.324 RESID 86 (E): CB 29.868 29.868 29.441 0.427 RESID 86 (E): H 8.152 8.152 8.456 -0.304 RESID 87 (A): N 120.690 120.690 120.665 0.025 RESID 87 (A): HA 4.139 4.139 4.504 -0.365 RESID 87 (A): CA 54.506 54.506 52.905 1.601 RESID 87 (A): CB 18.435 18.435 19.347 -0.912 RESID 87 (A): H 7.899 7.899 7.873 0.026 RESID 88 (R): N 117.642 117.642 120.304 -2.662 RESID 88 (R): HA 4.204 4.204 3.956 0.248 RESID 88 (R): CA 57.435 57.435 59.405 -1.970 RESID 88 (R): CB 30.106 30.106 29.887 0.219 RESID 88 (R): H 7.593 7.593 8.479 -0.886 RESID 89 (E): N 121.080 121.080 118.778 2.302 RESID 89 (E): HA 4.047 4.047 4.020 0.027 RESID 89 (E): CA 58.858 58.858 58.918 -0.060 RESID 89 (E): CB 29.912 29.912 29.058 0.854 RESID 89 (E): H 8.222 8.222 7.807 0.415 RESID 90 (R): N 117.834 117.834 119.581 -1.747 RESID 90 (R): HA 4.212 4.212 4.089 0.123 RESID 90 (R): CA 57.409 57.409 58.302 -0.893 RESID 90 (R): CB 30.906 30.906 30.220 0.686 RESID 90 (R): H 7.924 7.924 7.704 0.220 RESID 91 (E): N 118.786 118.786 119.621 -0.835 RESID 91 (E): HA 4.254 4.254 4.212 0.042 RESID 91 (E): CA 56.693 56.693 55.671 1.022 RESID 91 (E): CB 30.416 30.416 30.160 0.256 RESID 91 (E): H 7.749 7.749 7.756 -0.007 RESID 92 (A): N 125.247 125.247 121.031 4.216 RESID 92 (A): HA 4.551 4.551 4.052 0.499 RESID 92 (A): CA 51.073 51.073 52.017 -0.944 RESID 92 (A): CB 18.443 18.443 17.141 1.302 RESID 92 (A): H 7.888 7.888 7.578 0.310 RESID 93 (P): HA 4.383 4.383 4.290 0.093 RESID 93 (P): CA 63.744 63.744 62.528 1.216 RESID 93 (P): CB 32.122 32.122 32.237 -0.115 RESID 94 (H): N 118.597 118.597 116.187 2.410 RESID 94 (H): HA 4.639 4.639 4.540 0.099 RESID 94 (H): CA 56.044 56.044 57.571 -1.526 RESID 94 (H): CB 29.789 29.789 30.461 -0.672 RESID 94 (H): H 8.392 8.392 8.511 -0.119 RESID 95 (L): N 123.443 123.443 116.885 6.558 RESID 95 (L): HA 4.287 4.287 4.753 -0.466 RESID 95 (L): CA 55.233 55.233 53.046 2.187 RESID 95 (L): CB 42.710 42.710 44.435 -1.725 RESID 95 (L): H 8.061 8.061 7.433 0.628 RESID 96 (E): N 121.295 121.295 120.775 0.520 RESID 96 (E): HA 4.176 4.176 4.658 -0.482 RESID 96 (E): CA 56.706 56.706 56.219 0.487 RESID 96 (E): CB 30.319 30.319 30.275 0.044 RESID 96 (E): H 8.346 8.346 8.588 -0.242 RESID 97 (H): N 119.932 119.932 122.107 -2.175 RESID 97 (H): HA 4.555 4.555 4.772 -0.217 RESID 97 (H): CA 56.042 56.042 55.246 0.796 RESID 97 (H): H 8.251 8.251 8.677 -0.426 RESID 98 (H): N 125.446 125.446 117.149 8.297 RESID 98 (H): HA 4.363 4.363 4.784 -0.421 RESID 98 (H): CA 57.303 57.303 55.030 2.273 RESID 98 (H): CB 30.319 30.319 30.825 -0.506 RESID 98 (H): H 8.054 8.054 7.960 0.094 N HA C CA CB H RESID 4 (A): 2.639 -0.091 ----- 1.285 -0.567 0.324 RESID 5 (D): -0.800 0.140 ----- -1.100 0.100 -0.199 RESID 6 (D): 0.778 0.292 ----- -0.804 0.773 -0.445 RESID 7 (T): 0.113 0.309 ----- -1.477 1.979 -0.542 RESID 8 (A): 1.944 -0.145 ----- 0.615 -1.278 -0.058 RESID 9 (L): 5.194 -0.290 ----- 0.241 1.427 -0.147 RESID 10 (P): ----- 0.081 ----- -0.209 0.084 ----- RESID 11 (A): 3.711 0.265 ----- 0.020 1.434 0.266 RESID 12 (A): -1.574 -0.026 ----- 0.556 -0.127 0.128 RESID 13 (T): -1.453 -0.112 ----- 0.107 1.464 0.212 RESID 14 (G): -2.501 ----- ----- 0.076 ----- 0.388 RESID 15 (A): -2.918 0.282 ----- 1.266 2.373 0.588 RESID 16 (L): -4.212 -0.134 ----- 0.760 0.031 0.104 RESID 17 (E): 0.167 -0.169 ----- 1.698 0.544 -0.264 RESID 18 (L): 0.827 0.083 ----- 0.458 0.344 0.182 RESID 19 (V): 1.905 -0.334 ----- 1.980 -0.007 1.004 RESID 20 (R): 0.319 -0.705 ----- 4.170 2.652 0.445 RESID 21 (H): -1.135 -0.428 ----- 3.510 -3.615 -0.438 RESID 22 (L): -0.374 -0.055 ----- 0.043 0.782 0.646 RESID 23 (V): 0.806 -0.236 ----- 0.479 -0.135 1.523 RESID 24 (A): 0.273 -0.129 ----- 0.890 -0.450 0.111 RESID 25 (E): -1.895 -0.227 ----- 0.819 0.774 -0.381 RESID 26 (R): 1.423 -0.109 ----- 0.696 -0.001 0.295 RESID 27 (A): 0.712 -0.213 ----- -0.221 -2.112 0.684 RESID 28 (E): -0.774 -0.526 ----- -0.167 -3.629 -0.342 RESID 29 (L): -0.834 -0.086 ----- -0.103 0.094 0.101 RESID 30 (P): ----- -0.004 ----- -0.274 1.861 ----- RESID 31 (V): 2.526 -0.346 ----- 1.229 0.193 0.213 RESID 32 (E): -2.910 -0.629 ----- 2.298 -1.452 0.639 RESID 33 (V): -2.342 -0.253 ----- 0.769 0.804 -0.094 RESID 34 (L): 0.419 -0.290 ----- -0.011 0.479 -0.541 RESID 35 (R): -0.333 0.489 ----- -2.001 1.139 -0.025 RESID 36 (D): 6.325 -0.453 ----- 1.843 -1.113 0.285 RESID 37 (D): -6.213 -0.093 ----- -0.751 -0.790 -0.286 RESID 38 (S): 0.289 -0.195 ----- 3.084 1.485 -0.602 RESID 39 (R): -1.197 0.298 ----- -0.815 -0.188 2.221 RESID 40 (F): 3.958 -0.750 ----- 4.109 1.608 -0.727 RESID 41 (L): 0.109 0.355 ----- 2.204 -1.623 0.887 RESID 42 (D): -4.969 -0.302 ----- 0.959 0.343 0.004 RESID 43 (D): -7.706 0.302 ----- 0.755 0.955 -0.703 RESID 44 (L): -3.173 0.227 ----- -2.526 -0.769 -0.426 RESID 45 (H): -1.317 0.227 ----- -0.639 -2.154 -0.537 RESID 46 (M): -3.661 -0.252 ----- 1.250 -1.818 0.344 RESID 47 (S): 1.169 -0.330 ----- 0.326 -0.153 -0.013 RESID 48 (S): -1.678 -0.527 ----- 0.069 -0.449 0.132 RESID 49 (I): 0.951 0.031 ----- -0.571 1.915 -0.585 RESID 50 (T): 4.175 -0.094 ----- 0.102 -0.066 -0.292 RESID 51 (V): 0.895 -0.477 ----- 0.562 -0.185 -0.480 RESID 52 (G): 0.468 ----- ----- 0.952 ----- 0.310 RESID 53 (Q): 1.766 -0.176 ----- 1.783 -1.514 0.002 RESID 54 (L): 4.938 -0.523 ----- 1.838 0.058 0.705 RESID 55 (V): -1.548 -0.149 ----- 2.014 0.412 -0.143 RESID 56 (N): 0.682 0.019 ----- 0.422 0.116 -0.888 RESID 57 (E): 1.699 -0.105 ----- 0.899 -0.259 0.679 RESID 58 (A): 1.965 -0.351 ----- 0.318 0.164 1.102 RESID 59 (A): -2.849 -0.111 ----- 1.088 -0.000 0.934 RESID 60 (R): -1.009 0.217 ----- 0.131 -0.347 0.280 RESID 61 (A): 2.490 -0.001 ----- 0.651 -0.236 0.612 RESID 62 (M): -2.036 0.135 ----- -0.812 1.720 -0.272 RESID 63 (G): 1.283 ----- ----- 0.958 ----- 0.146 RESID 64 (L): 0.148 -0.093 ----- -0.206 1.004 0.323 RESID 65 (S): 2.118 -0.111 ----- -0.146 0.499 0.257 RESID 66 (A): -0.185 -0.399 ----- 0.028 0.131 0.146 RESID 67 (V): -0.761 0.082 ----- -0.562 1.679 0.381 RESID 68 (A): 4.935 0.242 ----- -0.678 1.836 0.333 RESID 69 (M): 1.728 0.534 ----- -2.348 0.951 -0.178 RESID 70 (P): ----- -0.032 ----- -1.565 -0.359 ----- RESID 71 (T): 3.414 0.264 ----- 1.873 0.219 0.556 RESID 72 (N): 1.257 0.783 ----- -3.268 0.621 0.011 RESID 73 (F): 6.221 0.613 ----- -0.773 2.259 0.128 RESID 74 (A): -1.035 -0.044 ----- -0.195 0.172 0.119 RESID 75 (T): -8.634 0.183 ----- -0.789 3.163 -0.852 RESID 76 (A): -2.639 -0.086 ----- 1.837 -1.368 -0.271 RESID 77 (T): -2.219 0.506 ----- -0.997 1.642 -0.696 RESID 78 (V): 2.359 -0.601 ----- 0.808 0.398 -0.377 RESID 79 (R): -1.632 -0.240 ----- 1.380 0.767 0.717 RESID 80 (E): -1.920 -0.058 ----- -0.156 0.647 -0.130 RESID 81 (M): 0.402 0.039 ----- -0.111 0.261 -0.152 RESID 82 (A): -1.086 -0.228 ----- 1.439 0.170 0.402 RESID 83 (E): -3.353 0.184 ----- -0.439 -0.231 0.566 RESID 84 (A): 1.590 0.251 ----- -0.286 -0.028 -0.122 RESID 85 (L): 0.769 0.031 ----- 0.354 0.185 -0.018 RESID 86 (E): -2.325 -0.279 ----- 0.324 0.427 -0.304 RESID 87 (A): 0.025 -0.365 ----- 1.601 -0.912 0.026 RESID 88 (R): -2.662 0.248 ----- -1.970 0.219 -0.886 RESID 89 (E): 2.302 0.027 ----- -0.060 0.854 0.415 RESID 90 (R): -1.747 0.123 ----- -0.893 0.686 0.220 RESID 91 (E): -0.835 0.042 ----- 1.022 0.256 -0.007 RESID 92 (A): 4.216 0.499 ----- -0.944 1.302 0.310 RESID 93 (P): ----- 0.093 ----- 1.216 -0.115 ----- RESID 94 (H): 2.410 0.099 ----- -1.526 -0.672 -0.119 RESID 95 (L): 6.558 -0.466 ----- 2.187 -1.725 0.628 RESID 96 (E): 0.520 -0.482 ----- 0.487 0.044 -0.242 RESID 97 (H): -2.175 -0.217 ----- 0.796 ----- -0.426 RESID 98 (H): 8.297 -0.421 ----- 2.273 -0.506 0.094 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 91 Average Difference: -0.127 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 99 Average Difference: 0.038 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 96 Average Difference: -0.393 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 91 Average Difference: -0.193 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 91 Average Difference: -0.087 +/- 0.523 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.432 -0.111 RESID 3 (R): CA 56.560 56.560 56.310 0.250 RESID 4 (A): N 125.797 125.797 126.485 -0.688 RESID 4 (A): HA 4.283 4.283 4.063 0.220 RESID 4 (A): CA 52.900 52.900 52.819 0.081 RESID 4 (A): CB 19.411 19.411 18.222 1.189 RESID 4 (A): H 8.563 8.563 8.742 -0.179 RESID 5 (D): N 118.416 118.416 118.975 -0.559 RESID 5 (D): HA 4.584 4.584 4.638 -0.054 RESID 5 (D): CA 54.337 54.337 53.463 0.874 RESID 5 (D): CB 41.186 41.186 41.631 -0.445 RESID 5 (D): H 8.208 8.208 8.310 -0.102 RESID 6 (D): N 120.632 120.632 121.232 -0.600 RESID 6 (D): HA 4.578 4.578 4.490 0.088 RESID 6 (D): CA 54.589 54.589 53.854 0.735 RESID 6 (D): CB 41.239 41.239 41.334 -0.095 RESID 6 (D): H 8.140 8.140 8.238 -0.098 RESID 7 (T): N 113.693 113.693 112.596 1.097 RESID 7 (T): HA 4.245 4.245 4.556 -0.311 RESID 7 (T): CA 62.392 62.392 61.155 1.237 RESID 7 (T): CB 69.721 69.721 68.168 1.554 RESID 7 (T): H 8.045 8.045 8.313 -0.268 RESID 8 (A): N 126.414 126.414 128.271 -1.857 RESID 8 (A): HA 4.314 4.314 4.320 -0.006 RESID 8 (A): CA 52.253 52.253 52.945 -0.692 RESID 8 (A): CB 19.464 19.464 19.262 0.202 RESID 8 (A): H 8.139 8.139 7.876 0.263 RESID 9 (L): N 122.921 122.921 121.313 1.608 RESID 9 (L): HA 4.559 4.559 4.269 0.290 RESID 9 (L): CA 53.088 53.088 58.387 -5.299 RESID 9 (L): CB 41.929 41.929 40.235 1.694 RESID 9 (L): H 8.113 8.113 8.152 -0.039 RESID 10 (P): HA 4.367 4.367 4.342 0.025 RESID 10 (P): CA 63.373 63.373 64.468 -1.095 RESID 10 (P): CB 31.975 31.975 31.672 0.303 RESID 11 (A): N 124.349 124.349 120.082 4.267 RESID 11 (A): HA 4.262 4.262 4.224 0.038 RESID 11 (A): CA 52.496 52.496 52.274 0.222 RESID 11 (A): CB 19.424 19.424 19.738 -0.313 RESID 11 (A): H 8.317 8.317 7.646 0.671 RESID 12 (A): N 123.291 123.291 119.852 3.439 RESID 12 (A): HA 4.380 4.380 3.855 0.525 RESID 12 (A): CA 52.461 52.461 54.553 -2.092 RESID 12 (A): CB 19.557 19.557 17.172 2.385 RESID 12 (A): H 8.287 8.287 8.024 0.263 RESID 13 (T): N 112.758 112.758 113.620 -0.862 RESID 13 (T): HA 4.350 4.350 3.867 0.483 RESID 13 (T): CA 62.074 62.074 64.549 -2.475 RESID 13 (T): CB 70.070 70.070 68.444 1.626 RESID 13 (T): H 8.074 8.074 8.650 -0.576 RESID 14 (G): N 110.774 110.774 108.832 1.942 RESID 14 (G): CA 45.692 45.692 44.751 0.941 RESID 14 (G): H 8.405 8.405 7.993 0.412 RESID 15 (A): N 124.127 124.127 124.524 -0.397 RESID 15 (A): HA 4.137 4.137 4.179 -0.042 RESID 15 (A): CA 55.368 55.368 54.395 0.973 RESID 15 (A): CB 20.100 20.100 18.917 1.183 RESID 15 (A): H 8.866 8.866 8.511 0.355 RESID 16 (L): N 118.013 118.013 117.783 0.230 RESID 16 (L): HA 3.870 3.870 4.091 -0.221 RESID 16 (L): CA 58.820 58.820 57.288 1.532 RESID 16 (L): CB 41.332 41.332 41.325 0.007 RESID 16 (L): H 8.414 8.414 8.547 -0.133 RESID 17 (E): N 117.730 117.730 116.829 0.901 RESID 17 (E): HA 3.978 3.978 4.225 -0.247 RESID 17 (E): CA 59.909 59.909 57.956 1.952 RESID 17 (E): CB 29.212 29.212 29.135 0.077 RESID 17 (E): H 8.088 8.088 7.580 0.508 RESID 18 (L): N 121.355 121.355 121.276 0.079 RESID 18 (L): HA 4.165 4.165 4.101 0.064 RESID 18 (L): CA 58.469 58.469 57.950 0.520 RESID 18 (L): CB 42.459 42.459 42.324 0.135 RESID 18 (L): H 7.767 7.767 7.543 0.224 RESID 19 (V): N 118.522 118.522 116.794 1.728 RESID 19 (V): HA 3.424 3.424 3.766 -0.342 RESID 19 (V): CA 67.958 67.958 66.015 1.943 RESID 19 (V): CB 31.922 31.922 31.924 -0.002 RESID 19 (V): H 8.661 8.661 7.512 1.149 RESID 20 (R): N 117.959 117.959 117.551 0.408 RESID 20 (R): HA 3.576 3.576 4.285 -0.709 RESID 20 (R): CA 60.994 60.994 56.883 4.112 RESID 20 (R): CB 30.703 30.703 28.067 2.636 RESID 20 (R): H 8.705 8.705 8.235 0.470 RESID 21 (H): N 115.245 115.245 116.467 -1.222 RESID 21 (H): HA 4.144 4.144 4.587 -0.443 RESID 21 (H): CA 60.536 60.536 57.056 3.480 RESID 21 (H): CB 29.099 29.099 32.748 -3.649 RESID 21 (H): H 7.811 7.811 8.258 -0.447 RESID 22 (L): N 119.884 119.884 120.308 -0.424 RESID 22 (L): HA 4.078 4.078 4.123 -0.045 RESID 22 (L): CA 58.164 58.164 57.960 0.204 RESID 22 (L): CB 42.889 42.889 41.753 1.136 RESID 22 (L): H 8.301 8.301 7.620 0.681 RESID 23 (V): N 119.391 119.391 118.770 0.621 RESID 23 (V): HA 3.429 3.429 3.693 -0.264 RESID 23 (V): CA 67.179 67.179 66.474 0.705 RESID 23 (V): CB 31.366 31.366 31.375 -0.009 RESID 23 (V): H 8.897 8.897 7.397 1.500 RESID 24 (A): N 121.610 121.610 121.307 0.303 RESID 24 (A): HA 3.851 3.851 3.968 -0.117 RESID 24 (A): CA 55.944 55.944 55.187 0.757 RESID 24 (A): CB 18.042 18.042 18.542 -0.500 RESID 24 (A): H 8.276 8.276 8.241 0.035 RESID 25 (E): N 114.822 114.822 116.992 -2.170 RESID 25 (E): HA 4.042 4.042 4.338 -0.296 RESID 25 (E): CA 59.255 59.255 58.453 0.803 RESID 25 (E): CB 29.951 29.951 29.140 0.811 RESID 25 (E): H 7.693 7.693 7.912 -0.219 RESID 26 (R): N 118.510 118.510 117.650 0.860 RESID 26 (R): HA 4.252 4.252 4.316 -0.064 RESID 26 (R): CA 57.090 57.090 56.410 0.680 RESID 26 (R): CB 30.080 30.080 29.990 0.090 RESID 26 (R): H 7.783 7.783 7.630 0.153 RESID 27 (A): N 120.375 120.375 118.825 1.550 RESID 27 (A): HA 4.342 4.342 4.553 -0.211 RESID 27 (A): CA 52.134 52.134 52.193 -0.059 RESID 27 (A): CB 19.283 19.283 21.694 -2.411 RESID 27 (A): H 8.638 8.638 7.672 0.966 RESID 28 (E): N 115.494 115.494 116.503 -1.009 RESID 28 (E): HA 3.873 3.873 4.421 -0.548 RESID 28 (E): CA 56.940 56.940 56.916 0.024 RESID 28 (E): CB 27.058 27.058 30.817 -3.759 RESID 28 (E): H 7.734 7.734 8.177 -0.443 RESID 29 (L): N 119.978 119.978 120.656 -0.678 RESID 29 (L): HA 4.898 4.898 4.938 -0.040 RESID 29 (L): CA 51.498 51.498 51.724 -0.226 RESID 29 (L): CB 45.348 45.348 45.224 0.124 RESID 29 (L): H 8.075 8.075 8.293 -0.218 RESID 30 (P): HA 4.461 4.461 4.467 -0.006 RESID 30 (P): CA 62.524 62.524 62.875 -0.351 RESID 30 (P): CB 32.015 32.015 30.188 1.827 RESID 31 (V): N 123.773 123.773 120.719 3.054 RESID 31 (V): HA 3.540 3.540 3.879 -0.339 RESID 31 (V): CA 65.493 65.493 64.153 1.340 RESID 31 (V): CB 31.865 31.865 31.584 0.281 RESID 31 (V): H 8.432 8.432 8.234 0.198 RESID 32 (E): N 117.215 117.215 122.493 -5.278 RESID 32 (E): HA 4.053 4.053 4.710 -0.657 RESID 32 (E): CA 59.131 59.131 56.726 2.405 RESID 32 (E): CB 28.781 28.781 30.491 -1.710 RESID 32 (E): H 8.971 8.971 8.363 0.608 RESID 33 (V): N 113.611 113.611 123.132 -9.521 RESID 33 (V): HA 4.214 4.214 4.228 -0.014 RESID 33 (V): CA 61.795 61.795 61.465 0.330 RESID 33 (V): CB 32.094 32.094 30.881 1.213 RESID 33 (V): H 7.470 7.470 8.169 -0.699 RESID 34 (L): N 123.533 123.533 125.426 -1.893 RESID 34 (L): HA 4.114 4.114 4.645 -0.531 RESID 34 (L): CA 54.877 54.877 53.522 1.355 RESID 34 (L): CB 42.590 42.590 43.268 -0.678 RESID 34 (L): H 7.300 7.300 7.772 -0.472 RESID 35 (R): N 125.820 125.820 125.755 0.065 RESID 35 (R): HA 4.578 4.578 4.115 0.463 RESID 35 (R): CA 54.619 54.619 57.385 -2.766 RESID 35 (R): CB 31.909 31.909 30.688 1.221 RESID 35 (R): H 8.415 8.415 8.542 -0.127 RESID 36 (D): N 123.211 123.211 116.635 6.576 RESID 36 (D): HA 4.156 4.156 4.594 -0.438 RESID 36 (D): CA 57.258 57.258 55.926 1.332 RESID 36 (D): CB 40.400 40.400 41.655 -1.255 RESID 36 (D): H 8.880 8.880 8.604 0.276 RESID 37 (D): N 112.390 112.390 119.087 -6.697 RESID 37 (D): HA 4.614 4.614 4.691 -0.077 RESID 37 (D): CA 52.651 52.651 53.925 -1.274 RESID 37 (D): CB 40.100 40.100 40.834 -0.734 RESID 37 (D): H 7.800 7.800 8.278 -0.478 RESID 38 (S): N 116.534 116.534 115.786 0.748 RESID 38 (S): HA 4.147 4.147 4.301 -0.154 RESID 38 (S): CA 61.186 61.186 58.518 2.668 RESID 38 (S): CB 63.946 63.946 63.395 0.551 RESID 38 (S): H 7.376 7.376 7.880 -0.504 RESID 39 (R): N 124.337 124.337 123.898 0.439 RESID 39 (R): HA 4.521 4.521 4.687 -0.166 RESID 39 (R): CA 55.049 55.049 54.724 0.326 RESID 39 (R): CB 30.723 30.723 31.994 -1.271 RESID 39 (R): H 10.095 10.095 8.551 1.544 RESID 40 (F): N 122.834 122.834 120.149 2.685 RESID 40 (F): HA 3.916 3.916 4.695 -0.779 RESID 40 (F): CA 62.869 62.869 58.542 4.327 RESID 40 (F): CB 39.662 39.662 37.536 2.126 RESID 40 (F): H 7.498 7.498 8.384 -0.886 RESID 41 (L): N 117.682 117.682 117.416 0.266 RESID 41 (L): HA 4.519 4.519 4.548 -0.029 RESID 41 (L): CA 58.111 58.111 55.767 2.344 RESID 41 (L): CB 41.087 41.087 43.518 -2.431 RESID 41 (L): H 8.619 8.619 7.156 1.463 RESID 42 (D): N 114.800 114.800 120.727 -5.927 RESID 42 (D): HA 4.185 4.185 4.356 -0.171 RESID 42 (D): CA 57.713 57.713 55.489 2.224 RESID 42 (D): CB 41.206 41.206 41.120 0.086 RESID 42 (D): H 8.239 8.239 8.320 -0.081 RESID 43 (D): N 111.125 111.125 120.028 -8.903 RESID 43 (D): HA 4.915 4.915 4.479 0.436 RESID 43 (D): CA 56.105 56.105 56.425 -0.320 RESID 43 (D): CB 41.703 41.703 40.843 0.860 RESID 43 (D): H 7.355 7.355 8.240 -0.885 RESID 44 (L): N 114.924 114.924 116.721 -1.797 RESID 44 (L): HA 4.273 4.273 4.243 0.030 RESID 44 (L): CA 54.480 54.480 55.715 -1.235 RESID 44 (L): CB 41.671 41.671 42.699 -1.028 RESID 44 (L): H 7.172 7.172 7.799 -0.627 RESID 45 (H): N 114.429 114.429 114.982 -0.553 RESID 45 (H): HA 4.581 4.581 4.265 0.316 RESID 45 (H): CA 56.189 56.189 55.662 0.527 RESID 45 (H): CB 26.073 26.073 28.756 -2.683 RESID 45 (H): H 7.308 7.308 7.825 -0.517 RESID 46 (M): N 118.597 118.597 117.375 1.222 RESID 46 (M): HA 4.614 4.614 4.739 -0.125 RESID 46 (M): CA 55.646 55.646 54.772 0.874 RESID 46 (M): CB 35.501 35.501 35.296 0.205 RESID 46 (M): H 8.618 8.618 8.186 0.432 RESID 47 (S): N 116.110 116.110 112.739 3.371 RESID 47 (S): HA 4.559 4.559 4.836 -0.277 RESID 47 (S): CA 56.696 56.696 57.246 -0.550 RESID 47 (S): CB 65.888 65.888 66.172 -0.284 RESID 47 (S): H 8.446 8.446 8.254 0.192 RESID 48 (S): N 116.756 116.756 117.795 -1.039 RESID 48 (S): HA 3.701 3.701 4.220 -0.519 RESID 48 (S): CA 62.260 62.260 61.805 0.455 RESID 48 (S): CB 62.289 62.289 63.054 -0.765 RESID 48 (S): H 8.948 8.948 8.800 0.148 RESID 49 (I): N 122.227 122.227 121.246 0.981 RESID 49 (I): HA 3.806 3.806 3.922 -0.116 RESID 49 (I): CA 64.215 64.215 64.048 0.167 RESID 49 (I): CB 38.059 38.059 35.943 2.116 RESID 49 (I): H 7.595 7.595 8.063 -0.468 RESID 50 (T): N 120.233 120.233 116.911 3.322 RESID 50 (T): HA 3.878 3.878 3.994 -0.116 RESID 50 (T): CA 66.427 66.427 66.500 -0.073 RESID 50 (T): CB 68.223 68.223 68.037 0.186 RESID 50 (T): H 7.539 7.539 8.151 -0.612 RESID 51 (V): N 121.320 121.320 121.046 0.274 RESID 51 (V): HA 3.090 3.090 3.564 -0.474 RESID 51 (V): CA 67.440 67.440 66.923 0.517 RESID 51 (V): CB 31.087 31.087 31.509 -0.423 RESID 51 (V): H 8.178 8.178 8.518 -0.340 RESID 52 (G): N 105.968 105.968 106.624 -0.656 RESID 52 (G): CA 47.339 47.339 47.127 0.212 RESID 52 (G): H 8.004 8.004 7.540 0.464 RESID 53 (Q): N 120.486 120.486 120.859 -0.373 RESID 53 (Q): HA 4.086 4.086 4.088 -0.002 RESID 53 (Q): CA 58.919 58.919 58.264 0.655 RESID 53 (Q): CB 27.867 27.867 28.093 -0.226 RESID 53 (Q): H 7.675 7.675 8.139 -0.464 RESID 54 (L): N 121.901 121.901 117.909 3.992 RESID 54 (L): HA 4.049 4.049 4.290 -0.241 RESID 54 (L): CA 58.661 58.661 57.521 1.140 RESID 54 (L): CB 42.426 42.426 41.513 0.913 RESID 54 (L): H 8.038 8.038 7.573 0.465 RESID 55 (V): N 119.226 119.226 119.881 -0.655 RESID 55 (V): HA 3.543 3.543 3.731 -0.188 RESID 55 (V): CA 66.871 66.871 64.540 2.331 RESID 55 (V): CB 31.392 31.392 30.429 0.963 RESID 55 (V): H 8.375 8.375 8.336 0.039 RESID 56 (N): N 117.987 117.987 116.535 1.452 RESID 56 (N): HA 4.473 4.473 4.566 -0.093 RESID 56 (N): CA 56.557 56.557 55.562 0.995 RESID 56 (N): CB 38.509 38.509 38.722 -0.213 RESID 56 (N): H 7.521 7.521 7.722 -0.201 RESID 57 (E): N 121.765 121.765 118.472 3.293 RESID 57 (E): HA 4.070 4.070 4.342 -0.272 RESID 57 (E): CA 59.496 59.496 57.400 2.096 RESID 57 (E): CB 29.395 29.395 30.388 -0.993 RESID 57 (E): H 8.225 8.225 7.461 0.764 RESID 58 (A): N 123.779 123.779 122.622 1.157 RESID 58 (A): HA 3.874 3.874 4.369 -0.495 RESID 58 (A): CA 55.227 55.227 54.731 0.496 RESID 58 (A): CB 18.388 18.388 18.663 -0.275 RESID 58 (A): H 8.659 8.659 7.339 1.320 RESID 59 (A): N 118.656 118.656 121.140 -2.484 RESID 59 (A): HA 3.819 3.819 3.934 -0.115 RESID 59 (A): CA 55.871 55.871 55.620 0.251 RESID 59 (A): CB 18.152 18.152 18.485 -0.333 RESID 59 (A): H 8.537 8.537 7.799 0.738 RESID 60 (R): N 117.701 117.701 117.850 -0.149 RESID 60 (R): HA 4.096 4.096 4.000 0.096 RESID 60 (R): CA 59.609 59.609 58.745 0.864 RESID 60 (R): CB 29.974 29.974 29.051 0.923 RESID 60 (R): H 7.923 7.923 8.193 -0.270 RESID 61 (A): N 123.271 123.271 121.442 1.829 RESID 61 (A): HA 4.137 4.137 4.178 -0.041 RESID 61 (A): CA 54.912 54.912 54.037 0.875 RESID 61 (A): CB 18.304 18.304 18.264 0.040 RESID 61 (A): H 8.044 8.044 7.394 0.650 RESID 62 (M): N 114.725 114.725 116.704 -1.979 RESID 62 (M): HA 4.297 4.297 4.360 -0.063 RESID 62 (M): CA 56.392 56.392 56.191 0.201 RESID 62 (M): CB 34.827 34.827 33.077 1.750 RESID 62 (M): H 7.710 7.710 8.225 -0.515 RESID 63 (G): N 108.268 108.268 107.613 0.655 RESID 63 (G): CA 46.079 46.079 45.478 0.601 RESID 63 (G): H 7.846 7.846 7.550 0.296 RESID 64 (L): N 119.547 119.547 119.193 0.354 RESID 64 (L): HA 4.526 4.526 4.583 -0.057 RESID 64 (L): CA 53.605 53.605 54.717 -1.112 RESID 64 (L): CB 43.784 43.784 42.873 0.911 RESID 64 (L): H 8.183 8.183 8.094 0.089 RESID 65 (S): N 115.418 115.418 113.145 2.273 RESID 65 (S): HA 4.328 4.328 4.543 -0.215 RESID 65 (S): CA 58.319 58.319 58.514 -0.195 RESID 65 (S): CB 64.181 64.181 63.761 0.420 RESID 65 (S): H 8.302 8.302 8.344 -0.042 RESID 66 (A): N 124.266 124.266 123.385 0.881 RESID 66 (A): HA 4.212 4.212 4.554 -0.342 RESID 66 (A): CA 52.624 52.624 52.755 -0.131 RESID 66 (A): CB 19.309 19.309 19.283 0.026 RESID 66 (A): H 8.262 8.262 8.004 0.258 RESID 67 (V): N 118.373 118.373 116.731 1.642 RESID 67 (V): HA 4.049 4.049 4.090 -0.041 RESID 67 (V): CA 62.010 62.010 62.431 -0.421 RESID 67 (V): CB 33.495 33.495 32.933 0.562 RESID 67 (V): H 7.949 7.949 7.574 0.375 RESID 68 (A): N 127.696 127.696 120.006 7.690 RESID 68 (A): HA 4.308 4.308 4.120 0.188 RESID 68 (A): CA 52.070 52.070 54.456 -2.386 RESID 68 (A): CB 19.220 19.220 17.742 1.478 RESID 68 (A): H 8.319 8.319 8.267 0.052 RESID 69 (M): N 120.285 120.285 114.332 5.953 RESID 69 (M): HA 4.664 4.664 5.058 -0.394 RESID 69 (M): CA 53.004 53.004 53.194 -0.190 RESID 69 (M): CB 32.678 32.678 34.089 -1.411 RESID 69 (M): H 8.224 8.224 7.998 0.226 RESID 70 (P): HA 4.446 4.446 4.425 0.021 RESID 70 (P): CA 63.452 63.452 64.549 -1.097 RESID 70 (P): CB 32.012 32.012 32.200 -0.188 RESID 71 (T): N 112.663 112.663 109.765 2.898 RESID 71 (T): HA 4.074 4.074 3.758 0.316 RESID 71 (T): CA 62.869 62.869 61.505 1.363 RESID 71 (T): CB 69.516 69.516 69.806 -0.291 RESID 71 (T): H 7.957 7.957 7.550 0.407 RESID 72 (N): N 120.054 120.054 119.181 0.873 RESID 72 (N): HA 4.695 4.695 3.976 0.719 RESID 72 (N): CA 52.856 52.856 55.877 -3.021 RESID 72 (N): CB 38.165 38.165 37.688 0.477 RESID 72 (N): H 8.227 8.227 8.221 0.006 RESID 73 (F): N 121.570 121.570 115.281 6.289 RESID 73 (F): HA 4.342 4.342 3.750 0.592 RESID 73 (F): CA 59.609 59.609 60.451 -0.842 RESID 73 (F): CB 39.000 39.000 36.765 2.235 RESID 73 (F): H 8.331 8.331 8.258 0.073 RESID 74 (A): N 121.047 121.047 122.083 -1.036 RESID 74 (A): HA 4.074 4.074 4.167 -0.093 RESID 74 (A): CA 54.705 54.705 54.996 -0.291 RESID 74 (A): CB 19.159 19.159 19.025 0.134 RESID 74 (A): H 8.163 8.163 8.075 0.088 RESID 75 (T): N 104.824 104.824 114.113 -9.289 RESID 75 (T): HA 4.475 4.475 4.403 0.072 RESID 75 (T): CA 60.669 60.669 61.725 -1.056 RESID 75 (T): CB 69.543 69.543 66.619 2.924 RESID 75 (T): H 7.581 7.581 8.110 -0.529 RESID 76 (A): N 124.548 124.548 127.177 -2.629 RESID 76 (A): HA 4.714 4.714 4.795 -0.081 RESID 76 (A): CA 52.929 52.929 50.802 2.127 RESID 76 (A): CB 20.661 20.661 22.276 -1.615 RESID 76 (A): H 7.689 7.689 7.863 -0.174 RESID 77 (T): N 108.654 108.654 111.402 -2.748 RESID 77 (T): HA 5.017 5.017 4.790 0.227 RESID 77 (T): CA 58.847 58.847 59.754 -0.907 RESID 77 (T): CB 73.369 73.369 71.788 1.581 RESID 77 (T): H 7.495 7.495 8.212 -0.717 RESID 78 (V): N 120.107 120.107 117.408 2.699 RESID 78 (V): HA 3.418 3.418 4.001 -0.583 RESID 78 (V): CA 67.446 67.446 66.418 1.028 RESID 78 (V): CB 31.949 31.949 31.401 0.548 RESID 78 (V): H 7.373 7.373 8.274 -0.901 RESID 79 (R): N 117.131 117.131 119.135 -2.004 RESID 79 (R): HA 3.877 3.877 4.117 -0.240 RESID 79 (R): CA 59.566 59.566 58.599 0.967 RESID 79 (R): CB 30.174 30.174 29.642 0.531 RESID 79 (R): H 8.518 8.518 7.813 0.705 RESID 80 (E): N 118.542 118.542 120.432 -1.890 RESID 80 (E): HA 4.033 4.033 4.075 -0.042 RESID 80 (E): CA 59.427 59.427 59.622 -0.195 RESID 80 (E): CB 30.206 30.206 29.539 0.667 RESID 80 (E): H 7.847 7.847 7.960 -0.113 RESID 81 (M): N 119.630 119.630 119.069 0.561 RESID 81 (M): HA 4.158 4.158 4.137 0.021 RESID 81 (M): CA 59.025 59.025 59.076 -0.051 RESID 81 (M): CB 32.916 32.916 32.648 0.269 RESID 81 (M): H 8.211 8.211 8.337 -0.126 RESID 82 (A): N 120.463 120.463 121.831 -1.368 RESID 82 (A): HA 3.911 3.911 4.169 -0.258 RESID 82 (A): CA 56.004 56.004 54.532 1.472 RESID 82 (A): CB 18.430 18.430 18.317 0.113 RESID 82 (A): H 7.978 7.978 7.465 0.513 RESID 83 (E): N 116.663 116.663 119.841 -3.178 RESID 83 (E): HA 4.034 4.034 3.899 0.135 RESID 83 (E): CA 59.476 59.476 59.662 -0.186 RESID 83 (E): CB 29.470 29.470 29.744 -0.274 RESID 83 (E): H 8.608 8.608 8.078 0.530 RESID 84 (A): N 122.742 122.742 121.215 1.527 RESID 84 (A): HA 4.241 4.241 3.999 0.242 RESID 84 (A): CA 54.970 54.970 55.285 -0.315 RESID 84 (A): CB 18.150 18.150 18.161 -0.011 RESID 84 (A): H 7.918 7.918 8.164 -0.246 RESID 85 (L): N 119.158 119.158 118.709 0.449 RESID 85 (L): HA 3.945 3.945 3.916 0.029 RESID 85 (L): CA 57.849 57.849 57.639 0.210 RESID 85 (L): CB 41.884 41.884 41.748 0.136 RESID 85 (L): H 7.692 7.692 7.740 -0.048 RESID 86 (E): N 118.441 118.441 120.460 -2.019 RESID 86 (E): HA 4.053 4.053 4.281 -0.228 RESID 86 (E): CA 59.131 59.131 58.822 0.309 RESID 86 (E): CB 29.868 29.868 29.491 0.377 RESID 86 (E): H 8.152 8.152 8.490 -0.338 RESID 87 (A): N 120.690 120.690 121.067 -0.377 RESID 87 (A): HA 4.139 4.139 4.522 -0.383 RESID 87 (A): CA 54.506 54.506 53.150 1.356 RESID 87 (A): CB 18.435 18.435 19.470 -1.035 RESID 87 (A): H 7.899 7.899 8.001 -0.102 RESID 88 (R): N 117.642 117.642 119.528 -1.886 RESID 88 (R): HA 4.204 4.204 4.006 0.198 RESID 88 (R): CA 57.435 57.435 59.289 -1.854 RESID 88 (R): CB 30.106 30.106 30.140 -0.034 RESID 88 (R): H 7.593 7.593 8.340 -0.747 RESID 89 (E): N 121.080 121.080 116.358 4.722 RESID 89 (E): HA 4.047 4.047 4.110 -0.063 RESID 89 (E): CA 58.858 58.858 58.692 0.166 RESID 89 (E): CB 29.912 29.912 29.513 0.399 RESID 89 (E): H 8.222 8.222 7.693 0.529 RESID 90 (R): N 117.834 117.834 119.442 -1.608 RESID 90 (R): HA 4.212 4.212 4.298 -0.086 RESID 90 (R): CA 57.409 57.409 57.510 -0.100 RESID 90 (R): CB 30.906 30.906 30.967 -0.061 RESID 90 (R): H 7.924 7.924 7.780 0.144 RESID 91 (E): N 118.786 118.786 120.147 -1.361 RESID 91 (E): HA 4.254 4.254 4.170 0.084 RESID 91 (E): CA 56.693 56.693 56.916 -0.223 RESID 91 (E): CB 30.416 30.416 30.024 0.392 RESID 91 (E): H 7.749 7.749 8.107 -0.358 RESID 92 (A): N 125.247 125.247 120.955 4.292 RESID 92 (A): HA 4.551 4.551 4.195 0.356 RESID 92 (A): CA 51.073 51.073 52.106 -1.033 RESID 92 (A): CB 18.443 18.443 17.552 0.891 RESID 92 (A): H 7.888 7.888 7.576 0.312 RESID 93 (P): HA 4.383 4.383 4.280 0.103 RESID 93 (P): CA 63.744 63.744 65.176 -1.432 RESID 93 (P): CB 32.122 32.122 32.307 -0.185 RESID 94 (H): N 118.597 118.597 114.451 4.146 RESID 94 (H): HA 4.639 4.639 4.659 -0.020 RESID 94 (H): CA 56.044 56.044 56.473 -0.429 RESID 94 (H): CB 29.789 29.789 30.817 -1.028 RESID 94 (H): H 8.392 8.392 7.911 0.481 RESID 95 (L): N 123.443 123.443 121.679 1.764 RESID 95 (L): HA 4.287 4.287 4.592 -0.305 RESID 95 (L): CA 55.233 55.233 55.038 0.195 RESID 95 (L): CB 42.710 42.710 45.320 -2.610 RESID 95 (L): H 8.061 8.061 8.280 -0.219 RESID 96 (E): N 121.295 121.295 122.798 -1.503 RESID 96 (E): HA 4.176 4.176 4.725 -0.549 RESID 96 (E): CA 56.706 56.706 56.168 0.538 RESID 96 (E): CB 30.319 30.319 31.844 -1.525 RESID 96 (E): H 8.346 8.346 8.678 -0.332 RESID 97 (H): N 119.932 119.932 116.544 3.388 RESID 97 (H): HA 4.555 4.555 4.702 -0.147 RESID 97 (H): CA 56.042 56.042 55.864 0.178 RESID 97 (H): H 8.251 8.251 8.662 -0.411 RESID 98 (H): N 125.446 125.446 118.359 7.087 RESID 98 (H): HA 4.363 4.363 4.461 -0.098 RESID 98 (H): CA 57.303 57.303 55.344 1.959 RESID 98 (H): CB 30.319 30.319 31.808 -1.489 RESID 98 (H): H 8.054 8.054 7.815 0.239 N HA C CA CB H RESID 4 (A): -0.688 0.220 ----- 0.081 1.189 -0.179 RESID 5 (D): -0.559 -0.054 ----- 0.874 -0.445 -0.102 RESID 6 (D): -0.600 0.088 ----- 0.735 -0.095 -0.098 RESID 7 (T): 1.097 -0.311 ----- 1.237 1.554 -0.268 RESID 8 (A): -1.857 -0.006 ----- -0.692 0.202 0.263 RESID 9 (L): 1.608 0.290 ----- -5.299 1.694 -0.039 RESID 10 (P): ----- 0.025 ----- -1.095 0.303 ----- RESID 11 (A): 4.267 0.038 ----- 0.222 -0.313 0.671 RESID 12 (A): 3.439 0.525 ----- -2.092 2.385 0.263 RESID 13 (T): -0.862 0.483 ----- -2.475 1.626 -0.576 RESID 14 (G): 1.942 ----- ----- 0.941 ----- 0.412 RESID 15 (A): -0.397 -0.042 ----- 0.973 1.183 0.355 RESID 16 (L): 0.230 -0.221 ----- 1.532 0.007 -0.133 RESID 17 (E): 0.901 -0.247 ----- 1.952 0.077 0.508 RESID 18 (L): 0.079 0.064 ----- 0.520 0.135 0.224 RESID 19 (V): 1.728 -0.342 ----- 1.943 -0.002 1.149 RESID 20 (R): 0.408 -0.709 ----- 4.112 2.636 0.470 RESID 21 (H): -1.222 -0.443 ----- 3.480 -3.649 -0.447 RESID 22 (L): -0.424 -0.045 ----- 0.204 1.136 0.681 RESID 23 (V): 0.621 -0.264 ----- 0.705 -0.009 1.500 RESID 24 (A): 0.303 -0.117 ----- 0.757 -0.500 0.035 RESID 25 (E): -2.170 -0.296 ----- 0.803 0.811 -0.219 RESID 26 (R): 0.860 -0.064 ----- 0.680 0.090 0.153 RESID 27 (A): 1.550 -0.211 ----- -0.059 -2.411 0.966 RESID 28 (E): -1.009 -0.548 ----- 0.024 -3.759 -0.443 RESID 29 (L): -0.678 -0.040 ----- -0.226 0.124 -0.218 RESID 30 (P): ----- -0.006 ----- -0.351 1.827 ----- RESID 31 (V): 3.054 -0.339 ----- 1.340 0.281 0.198 RESID 32 (E): -5.278 -0.657 ----- 2.405 -1.710 0.608 RESID 33 (V): -9.521 -0.014 ----- 0.330 1.213 -0.699 RESID 34 (L): -1.893 -0.531 ----- 1.355 -0.678 -0.472 RESID 35 (R): 0.065 0.463 ----- -2.766 1.221 -0.127 RESID 36 (D): 6.576 -0.438 ----- 1.332 -1.255 0.276 RESID 37 (D): -6.697 -0.077 ----- -1.274 -0.734 -0.478 RESID 38 (S): 0.748 -0.154 ----- 2.668 0.551 -0.504 RESID 39 (R): 0.439 -0.166 ----- 0.326 -1.271 1.544 RESID 40 (F): 2.685 -0.779 ----- 4.327 2.126 -0.886 RESID 41 (L): 0.266 -0.029 ----- 2.344 -2.431 1.463 RESID 42 (D): -5.927 -0.171 ----- 2.224 0.086 -0.081 RESID 43 (D): -8.903 0.436 ----- -0.320 0.860 -0.885 RESID 44 (L): -1.797 0.030 ----- -1.235 -1.028 -0.627 RESID 45 (H): -0.553 0.316 ----- 0.527 -2.683 -0.517 RESID 46 (M): 1.222 -0.125 ----- 0.874 0.205 0.432 RESID 47 (S): 3.371 -0.277 ----- -0.550 -0.284 0.192 RESID 48 (S): -1.039 -0.519 ----- 0.455 -0.765 0.148 RESID 49 (I): 0.981 -0.116 ----- 0.167 2.116 -0.468 RESID 50 (T): 3.322 -0.116 ----- -0.073 0.186 -0.612 RESID 51 (V): 0.274 -0.474 ----- 0.517 -0.423 -0.340 RESID 52 (G): -0.656 ----- ----- 0.212 ----- 0.464 RESID 53 (Q): -0.373 -0.002 ----- 0.655 -0.226 -0.464 RESID 54 (L): 3.992 -0.241 ----- 1.140 0.913 0.465 RESID 55 (V): -0.655 -0.188 ----- 2.331 0.963 0.039 RESID 56 (N): 1.452 -0.093 ----- 0.995 -0.213 -0.201 RESID 57 (E): 3.293 -0.272 ----- 2.096 -0.993 0.764 RESID 58 (A): 1.157 -0.495 ----- 0.496 -0.275 1.320 RESID 59 (A): -2.484 -0.115 ----- 0.251 -0.333 0.738 RESID 60 (R): -0.149 0.096 ----- 0.864 0.923 -0.270 RESID 61 (A): 1.829 -0.041 ----- 0.875 0.040 0.650 RESID 62 (M): -1.979 -0.063 ----- 0.201 1.750 -0.515 RESID 63 (G): 0.655 ----- ----- 0.601 ----- 0.296 RESID 64 (L): 0.354 -0.057 ----- -1.112 0.911 0.089 RESID 65 (S): 2.273 -0.215 ----- -0.195 0.420 -0.042 RESID 66 (A): 0.881 -0.342 ----- -0.131 0.026 0.258 RESID 67 (V): 1.642 -0.041 ----- -0.421 0.562 0.375 RESID 68 (A): 7.690 0.188 ----- -2.386 1.478 0.052 RESID 69 (M): 5.953 -0.394 ----- -0.190 -1.411 0.226 RESID 70 (P): ----- 0.021 ----- -1.097 -0.188 ----- RESID 71 (T): 2.898 0.316 ----- 1.363 -0.291 0.407 RESID 72 (N): 0.873 0.719 ----- -3.021 0.477 0.006 RESID 73 (F): 6.289 0.592 ----- -0.842 2.235 0.073 RESID 74 (A): -1.036 -0.093 ----- -0.291 0.134 0.088 RESID 75 (T): -9.289 0.072 ----- -1.056 2.924 -0.529 RESID 76 (A): -2.629 -0.081 ----- 2.127 -1.615 -0.174 RESID 77 (T): -2.748 0.227 ----- -0.907 1.581 -0.717 RESID 78 (V): 2.699 -0.583 ----- 1.028 0.548 -0.901 RESID 79 (R): -2.004 -0.240 ----- 0.967 0.531 0.705 RESID 80 (E): -1.890 -0.042 ----- -0.195 0.667 -0.113 RESID 81 (M): 0.561 0.021 ----- -0.051 0.269 -0.126 RESID 82 (A): -1.368 -0.258 ----- 1.472 0.113 0.513 RESID 83 (E): -3.178 0.135 ----- -0.186 -0.274 0.530 RESID 84 (A): 1.527 0.242 ----- -0.315 -0.011 -0.246 RESID 85 (L): 0.449 0.029 ----- 0.210 0.136 -0.048 RESID 86 (E): -2.019 -0.228 ----- 0.309 0.377 -0.338 RESID 87 (A): -0.377 -0.383 ----- 1.356 -1.035 -0.102 RESID 88 (R): -1.886 0.198 ----- -1.854 -0.034 -0.747 RESID 89 (E): 4.722 -0.063 ----- 0.166 0.399 0.529 RESID 90 (R): -1.608 -0.086 ----- -0.100 -0.061 0.144 RESID 91 (E): -1.361 0.084 ----- -0.223 0.392 -0.358 RESID 92 (A): 4.292 0.356 ----- -1.033 0.891 0.312 RESID 93 (P): ----- 0.103 ----- -1.432 -0.185 ----- RESID 94 (H): 4.146 -0.020 ----- -0.429 -1.028 0.481 RESID 95 (L): 1.764 -0.305 ----- 0.195 -2.610 -0.219 RESID 96 (E): -1.503 -0.549 ----- 0.538 -1.525 -0.332 RESID 97 (H): 3.388 -0.147 ----- 0.178 ----- -0.411 RESID 98 (H): 7.087 -0.098 ----- 1.959 -1.489 0.239 DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 91 Average Difference: -0.249 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 99 Average Difference: 0.064 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 96 Average Difference: -0.311 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 91 Average Difference: -0.079 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 91 Average Difference: -0.066 +/- 0.536 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.476 -0.155 RESID 3 (R): CA 56.560 56.560 55.700 0.860 RESID 4 (A): N 125.797 125.797 123.589 2.208 RESID 4 (A): HA 4.283 4.283 4.688 -0.405 RESID 4 (A): CA 52.900 52.900 52.302 0.598 RESID 4 (A): CB 19.411 19.411 19.367 0.043 RESID 4 (A): H 8.563 8.563 8.529 0.034 RESID 5 (D): N 118.416 118.416 118.004 0.412 RESID 5 (D): HA 4.584 4.584 4.759 -0.175 RESID 5 (D): CA 54.337 54.337 53.582 0.755 RESID 5 (D): CB 41.186 41.186 40.663 0.523 RESID 5 (D): H 8.208 8.208 8.235 -0.027 RESID 6 (D): N 120.632 120.632 119.998 0.634 RESID 6 (D): HA 4.578 4.578 4.615 -0.037 RESID 6 (D): CA 54.589 54.589 54.784 -0.195 RESID 6 (D): CB 41.239 41.239 42.322 -1.083 RESID 6 (D): H 8.140 8.140 7.985 0.155 RESID 7 (T): N 113.693 113.693 109.979 3.714 RESID 7 (T): HA 4.245 4.245 4.247 -0.002 RESID 7 (T): CA 62.392 62.392 63.318 -0.926 RESID 7 (T): CB 69.721 69.721 69.021 0.700 RESID 7 (T): H 8.045 8.045 8.201 -0.156 RESID 8 (A): N 126.414 126.414 125.873 0.541 RESID 8 (A): HA 4.314 4.314 4.163 0.151 RESID 8 (A): CA 52.253 52.253 54.233 -1.980 RESID 8 (A): CB 19.464 19.464 18.994 0.470 RESID 8 (A): H 8.139 8.139 8.146 -0.007 RESID 9 (L): N 122.921 122.921 119.782 3.139 RESID 9 (L): HA 4.559 4.559 4.679 -0.120 RESID 9 (L): CA 53.088 53.088 53.466 -0.378 RESID 9 (L): CB 41.929 41.929 41.312 0.617 RESID 9 (L): H 8.113 8.113 8.001 0.112 RESID 10 (P): HA 4.367 4.367 4.795 -0.428 RESID 10 (P): CA 63.373 63.373 62.651 0.722 RESID 10 (P): CB 31.975 31.975 32.868 -0.893 RESID 11 (A): N 124.349 124.349 120.668 3.681 RESID 11 (A): HA 4.262 4.262 4.394 -0.132 RESID 11 (A): CA 52.496 52.496 51.793 0.703 RESID 11 (A): CB 19.424 19.424 19.161 0.263 RESID 11 (A): H 8.317 8.317 8.477 -0.160 RESID 12 (A): N 123.291 123.291 121.747 1.544 RESID 12 (A): HA 4.380 4.380 4.014 0.366 RESID 12 (A): CA 52.461 52.461 52.728 -0.267 RESID 12 (A): CB 19.557 19.557 18.296 1.261 RESID 12 (A): H 8.287 8.287 7.908 0.379 RESID 13 (T): N 112.758 112.758 112.727 0.031 RESID 13 (T): HA 4.350 4.350 4.320 0.030 RESID 13 (T): CA 62.074 62.074 62.186 -0.112 RESID 13 (T): CB 70.070 70.070 70.109 -0.039 RESID 13 (T): H 8.074 8.074 8.350 -0.276 RESID 14 (G): N 110.774 110.774 108.626 2.148 RESID 14 (G): CA 45.692 45.692 45.895 -0.203 RESID 14 (G): H 8.405 8.405 7.645 0.760 RESID 15 (A): N 124.127 124.127 124.003 0.124 RESID 15 (A): HA 4.137 4.137 4.235 -0.098 RESID 15 (A): CA 55.368 55.368 54.538 0.830 RESID 15 (A): CB 20.100 20.100 19.180 0.920 RESID 15 (A): H 8.866 8.866 8.454 0.412 RESID 16 (L): N 118.013 118.013 119.694 -1.681 RESID 16 (L): HA 3.870 3.870 3.996 -0.126 RESID 16 (L): CA 58.820 58.820 57.901 0.919 RESID 16 (L): CB 41.332 41.332 41.388 -0.056 RESID 16 (L): H 8.414 8.414 8.570 -0.156 RESID 17 (E): N 117.730 117.730 115.811 1.919 RESID 17 (E): HA 3.978 3.978 4.138 -0.160 RESID 17 (E): CA 59.909 59.909 57.954 1.955 RESID 17 (E): CB 29.212 29.212 28.656 0.556 RESID 17 (E): H 8.088 8.088 8.149 -0.061 RESID 18 (L): N 121.355 121.355 120.765 0.590 RESID 18 (L): HA 4.165 4.165 4.091 0.074 RESID 18 (L): CA 58.469 58.469 57.892 0.577 RESID 18 (L): CB 42.459 42.459 42.214 0.245 RESID 18 (L): H 7.767 7.767 7.117 0.650 RESID 19 (V): N 118.522 118.522 116.684 1.838 RESID 19 (V): HA 3.424 3.424 3.759 -0.335 RESID 19 (V): CA 67.958 67.958 65.902 2.056 RESID 19 (V): CB 31.922 31.922 31.916 0.007 RESID 19 (V): H 8.661 8.661 7.579 1.082 RESID 20 (R): N 117.959 117.959 118.595 -0.636 RESID 20 (R): HA 3.576 3.576 4.221 -0.645 RESID 20 (R): CA 60.994 60.994 56.946 4.048 RESID 20 (R): CB 30.703 30.703 28.339 2.364 RESID 20 (R): H 8.705 8.705 8.154 0.551 RESID 21 (H): N 115.245 115.245 116.580 -1.335 RESID 21 (H): HA 4.144 4.144 4.572 -0.428 RESID 21 (H): CA 60.536 60.536 57.152 3.384 RESID 21 (H): CB 29.099 29.099 32.449 -3.349 RESID 21 (H): H 7.811 7.811 8.332 -0.521 RESID 22 (L): N 119.884 119.884 120.368 -0.484 RESID 22 (L): HA 4.078 4.078 4.120 -0.042 RESID 22 (L): CA 58.164 58.164 57.882 0.282 RESID 22 (L): CB 42.889 42.889 41.590 1.299 RESID 22 (L): H 8.301 8.301 7.693 0.608 RESID 23 (V): N 119.391 119.391 118.866 0.525 RESID 23 (V): HA 3.429 3.429 3.739 -0.310 RESID 23 (V): CA 67.179 67.179 66.361 0.818 RESID 23 (V): CB 31.366 31.366 31.421 -0.055 RESID 23 (V): H 8.897 8.897 7.516 1.381 RESID 24 (A): N 121.610 121.610 121.825 -0.215 RESID 24 (A): HA 3.851 3.851 3.996 -0.145 RESID 24 (A): CA 55.944 55.944 55.350 0.594 RESID 24 (A): CB 18.042 18.042 18.232 -0.190 RESID 24 (A): H 8.276 8.276 7.761 0.515 RESID 25 (E): N 114.822 114.822 116.271 -1.449 RESID 25 (E): HA 4.042 4.042 4.233 -0.191 RESID 25 (E): CA 59.255 59.255 58.551 0.704 RESID 25 (E): CB 29.951 29.951 29.095 0.856 RESID 25 (E): H 7.693 7.693 7.933 -0.240 RESID 26 (R): N 118.510 118.510 117.366 1.144 RESID 26 (R): HA 4.252 4.252 4.251 0.001 RESID 26 (R): CA 57.090 57.090 56.842 0.248 RESID 26 (R): CB 30.080 30.080 30.230 -0.150 RESID 26 (R): H 7.783 7.783 7.885 -0.102 RESID 27 (A): N 120.375 120.375 119.370 1.005 RESID 27 (A): HA 4.342 4.342 4.449 -0.107 RESID 27 (A): CA 52.134 52.134 52.913 -0.778 RESID 27 (A): CB 19.283 19.283 21.052 -1.769 RESID 27 (A): H 8.638 8.638 7.938 0.700 RESID 28 (E): N 115.494 115.494 114.021 1.473 RESID 28 (E): HA 3.873 3.873 4.335 -0.463 RESID 28 (E): CA 56.940 56.940 56.806 0.134 RESID 28 (E): CB 27.058 27.058 32.024 -4.966 RESID 28 (E): H 7.734 7.734 8.459 -0.725 RESID 29 (L): N 119.978 119.978 122.856 -2.878 RESID 29 (L): HA 4.898 4.898 4.446 0.452 RESID 29 (L): CA 51.498 51.498 53.818 -2.320 RESID 29 (L): CB 45.348 45.348 41.766 3.582 RESID 29 (L): H 8.075 8.075 7.854 0.221 RESID 30 (P): HA 4.461 4.461 4.457 0.004 RESID 30 (P): CA 62.524 62.524 62.544 -0.020 RESID 30 (P): CB 32.015 32.015 30.135 1.880 RESID 31 (V): N 123.773 123.773 121.223 2.550 RESID 31 (V): HA 3.540 3.540 3.801 -0.261 RESID 31 (V): CA 65.493 65.493 64.277 1.216 RESID 31 (V): CB 31.865 31.865 31.653 0.212 RESID 31 (V): H 8.432 8.432 8.222 0.210 RESID 32 (E): N 117.215 117.215 119.687 -2.472 RESID 32 (E): HA 4.053 4.053 4.668 -0.615 RESID 32 (E): CA 59.131 59.131 56.698 2.433 RESID 32 (E): CB 28.781 28.781 30.275 -1.494 RESID 32 (E): H 8.971 8.971 8.214 0.757 RESID 33 (V): N 113.611 113.611 115.375 -1.764 RESID 33 (V): HA 4.214 4.214 4.233 -0.019 RESID 33 (V): CA 61.795 61.795 61.963 -0.168 RESID 33 (V): CB 32.094 32.094 31.707 0.387 RESID 33 (V): H 7.470 7.470 7.475 -0.005 RESID 34 (L): N 123.533 123.533 122.266 1.267 RESID 34 (L): HA 4.114 4.114 4.180 -0.066 RESID 34 (L): CA 54.877 54.877 56.061 -1.184 RESID 34 (L): CB 42.590 42.590 42.383 0.207 RESID 34 (L): H 7.300 7.300 7.656 -0.356 RESID 35 (R): N 125.820 125.820 126.064 -0.244 RESID 35 (R): HA 4.578 4.578 4.191 0.387 RESID 35 (R): CA 54.619 54.619 56.942 -2.323 RESID 35 (R): CB 31.909 31.909 31.063 0.846 RESID 35 (R): H 8.415 8.415 8.489 -0.074 RESID 36 (D): N 123.211 123.211 116.625 6.586 RESID 36 (D): HA 4.156 4.156 4.588 -0.432 RESID 36 (D): CA 57.258 57.258 55.644 1.614 RESID 36 (D): CB 40.400 40.400 41.666 -1.266 RESID 36 (D): H 8.880 8.880 8.493 0.387 RESID 37 (D): N 112.390 112.390 118.343 -5.953 RESID 37 (D): HA 4.614 4.614 4.741 -0.127 RESID 37 (D): CA 52.651 52.651 53.323 -0.672 RESID 37 (D): CB 40.100 40.100 40.689 -0.589 RESID 37 (D): H 7.800 7.800 8.229 -0.429 RESID 38 (S): N 116.534 116.534 115.734 0.800 RESID 38 (S): HA 4.147 4.147 4.276 -0.129 RESID 38 (S): CA 61.186 61.186 58.797 2.389 RESID 38 (S): CB 63.946 63.946 63.164 0.782 RESID 38 (S): H 7.376 7.376 7.743 -0.367 RESID 39 (R): N 124.337 124.337 124.083 0.254 RESID 39 (R): HA 4.521 4.521 4.632 -0.111 RESID 39 (R): CA 55.049 55.049 54.767 0.282 RESID 39 (R): CB 30.723 30.723 31.764 -1.041 RESID 39 (R): H 10.095 10.095 8.141 1.954 RESID 40 (F): N 122.834 122.834 119.286 3.548 RESID 40 (F): HA 3.916 3.916 4.688 -0.772 RESID 40 (F): CA 62.869 62.869 58.753 4.116 RESID 40 (F): CB 39.662 39.662 38.137 1.525 RESID 40 (F): H 7.498 7.498 8.277 -0.779 RESID 41 (L): N 117.682 117.682 117.722 -0.040 RESID 41 (L): HA 4.519 4.519 4.281 0.238 RESID 41 (L): CA 58.111 58.111 55.991 2.120 RESID 41 (L): CB 41.087 41.087 42.570 -1.483 RESID 41 (L): H 8.619 8.619 7.724 0.895 RESID 42 (D): N 114.800 114.800 119.521 -4.721 RESID 42 (D): HA 4.185 4.185 4.415 -0.230 RESID 42 (D): CA 57.713 57.713 56.721 0.993 RESID 42 (D): CB 41.206 41.206 40.762 0.444 RESID 42 (D): H 8.239 8.239 8.331 -0.092 RESID 43 (D): N 111.125 111.125 119.159 -8.034 RESID 43 (D): HA 4.915 4.915 4.616 0.299 RESID 43 (D): CA 56.105 56.105 55.585 0.520 RESID 43 (D): CB 41.703 41.703 41.367 0.336 RESID 43 (D): H 7.355 7.355 8.032 -0.677 RESID 44 (L): N 114.924 114.924 118.153 -3.229 RESID 44 (L): HA 4.273 4.273 4.082 0.191 RESID 44 (L): CA 54.480 54.480 56.726 -2.246 RESID 44 (L): CB 41.671 41.671 42.542 -0.871 RESID 44 (L): H 7.172 7.172 7.587 -0.415 RESID 45 (H): N 114.429 114.429 114.786 -0.357 RESID 45 (H): HA 4.581 4.581 4.310 0.271 RESID 45 (H): CA 56.189 56.189 55.935 0.254 RESID 45 (H): CB 26.073 26.073 28.721 -2.648 RESID 45 (H): H 7.308 7.308 7.959 -0.651 RESID 46 (M): N 118.597 118.597 121.732 -3.135 RESID 46 (M): HA 4.614 4.614 4.776 -0.162 RESID 46 (M): CA 55.646 55.646 54.475 1.171 RESID 46 (M): CB 35.501 35.501 36.291 -0.790 RESID 46 (M): H 8.618 8.618 8.058 0.560 RESID 47 (S): N 116.110 116.110 118.621 -2.511 RESID 47 (S): HA 4.559 4.559 4.737 -0.178 RESID 47 (S): CA 56.696 56.696 57.902 -1.206 RESID 47 (S): CB 65.888 65.888 64.496 1.391 RESID 47 (S): H 8.446 8.446 9.081 -0.635 RESID 48 (S): N 116.756 116.756 117.183 -0.427 RESID 48 (S): HA 3.701 3.701 4.171 -0.470 RESID 48 (S): CA 62.260 62.260 61.709 0.551 RESID 48 (S): CB 62.289 62.289 63.102 -0.813 RESID 48 (S): H 8.948 8.948 8.819 0.129 RESID 49 (I): N 122.227 122.227 120.630 1.597 RESID 49 (I): HA 3.806 3.806 3.725 0.081 RESID 49 (I): CA 64.215 64.215 64.788 -0.573 RESID 49 (I): CB 38.059 38.059 36.135 1.924 RESID 49 (I): H 7.595 7.595 8.127 -0.532 RESID 50 (T): N 120.233 120.233 115.620 4.613 RESID 50 (T): HA 3.878 3.878 4.001 -0.123 RESID 50 (T): CA 66.427 66.427 66.102 0.325 RESID 50 (T): CB 68.223 68.223 68.290 -0.066 RESID 50 (T): H 7.539 7.539 7.899 -0.360 RESID 51 (V): N 121.320 121.320 121.726 -0.406 RESID 51 (V): HA 3.090 3.090 3.553 -0.463 RESID 51 (V): CA 67.440 67.440 66.812 0.628 RESID 51 (V): CB 31.087 31.087 31.242 -0.155 RESID 51 (V): H 8.178 8.178 8.549 -0.371 RESID 52 (G): N 105.968 105.968 105.735 0.233 RESID 52 (G): CA 47.339 47.339 46.398 0.941 RESID 52 (G): H 8.004 8.004 7.964 0.040 RESID 53 (Q): N 120.486 120.486 118.282 2.204 RESID 53 (Q): HA 4.086 4.086 4.273 -0.187 RESID 53 (Q): CA 58.919 58.919 57.077 1.842 RESID 53 (Q): CB 27.867 27.867 29.411 -1.544 RESID 53 (Q): H 7.675 7.675 7.872 -0.197 RESID 54 (L): N 121.901 121.901 116.601 5.300 RESID 54 (L): HA 4.049 4.049 4.527 -0.478 RESID 54 (L): CA 58.661 58.661 56.913 1.748 RESID 54 (L): CB 42.426 42.426 42.168 0.258 RESID 54 (L): H 8.038 8.038 7.216 0.822 RESID 55 (V): N 119.226 119.226 120.819 -1.593 RESID 55 (V): HA 3.543 3.543 3.687 -0.144 RESID 55 (V): CA 66.871 66.871 64.897 1.974 RESID 55 (V): CB 31.392 31.392 31.015 0.377 RESID 55 (V): H 8.375 8.375 8.510 -0.135 RESID 56 (N): N 117.987 117.987 117.666 0.321 RESID 56 (N): HA 4.473 4.473 4.492 -0.019 RESID 56 (N): CA 56.557 56.557 55.492 1.065 RESID 56 (N): CB 38.509 38.509 38.318 0.191 RESID 56 (N): H 7.521 7.521 8.398 -0.877 RESID 57 (E): N 121.765 121.765 120.229 1.536 RESID 57 (E): HA 4.070 4.070 4.193 -0.123 RESID 57 (E): CA 59.496 59.496 58.773 0.723 RESID 57 (E): CB 29.395 29.395 29.730 -0.335 RESID 57 (E): H 8.225 8.225 7.649 0.576 RESID 58 (A): N 123.779 123.779 121.721 2.058 RESID 58 (A): HA 3.874 3.874 4.263 -0.389 RESID 58 (A): CA 55.227 55.227 54.942 0.285 RESID 58 (A): CB 18.388 18.388 18.157 0.231 RESID 58 (A): H 8.659 8.659 7.566 1.093 RESID 59 (A): N 118.656 118.656 122.420 -3.764 RESID 59 (A): HA 3.819 3.819 3.985 -0.166 RESID 59 (A): CA 55.871 55.871 55.120 0.751 RESID 59 (A): CB 18.152 18.152 18.504 -0.352 RESID 59 (A): H 8.537 8.537 7.655 0.882 RESID 60 (R): N 117.701 117.701 118.432 -0.731 RESID 60 (R): HA 4.096 4.096 3.981 0.115 RESID 60 (R): CA 59.609 59.609 58.875 0.734 RESID 60 (R): CB 29.974 29.974 29.543 0.431 RESID 60 (R): H 7.923 7.923 7.764 0.159 RESID 61 (A): N 123.271 123.271 121.330 1.941 RESID 61 (A): HA 4.137 4.137 4.247 -0.110 RESID 61 (A): CA 54.912 54.912 53.775 1.137 RESID 61 (A): CB 18.304 18.304 18.603 -0.299 RESID 61 (A): H 8.044 8.044 7.487 0.557 RESID 62 (M): N 114.725 114.725 116.409 -1.684 RESID 62 (M): HA 4.297 4.297 4.193 0.104 RESID 62 (M): CA 56.392 56.392 57.070 -0.678 RESID 62 (M): CB 34.827 34.827 33.196 1.631 RESID 62 (M): H 7.710 7.710 8.084 -0.374 RESID 63 (G): N 108.268 108.268 106.971 1.297 RESID 63 (G): CA 46.079 46.079 45.137 0.942 RESID 63 (G): H 7.846 7.846 7.759 0.087 RESID 64 (L): N 119.547 119.547 119.807 -0.260 RESID 64 (L): HA 4.526 4.526 4.692 -0.167 RESID 64 (L): CA 53.605 53.605 54.298 -0.693 RESID 64 (L): CB 43.784 43.784 42.646 1.138 RESID 64 (L): H 8.183 8.183 8.034 0.149 RESID 65 (S): N 115.418 115.418 114.245 1.173 RESID 65 (S): HA 4.328 4.328 4.511 -0.183 RESID 65 (S): CA 58.319 58.319 58.534 -0.215 RESID 65 (S): CB 64.181 64.181 63.757 0.424 RESID 65 (S): H 8.302 8.302 8.451 -0.149 RESID 66 (A): N 124.266 124.266 124.447 -0.181 RESID 66 (A): HA 4.212 4.212 4.634 -0.422 RESID 66 (A): CA 52.624 52.624 52.474 0.150 RESID 66 (A): CB 19.309 19.309 19.224 0.085 RESID 66 (A): H 8.262 8.262 8.175 0.087 RESID 67 (V): N 118.373 118.373 117.409 0.964 RESID 67 (V): HA 4.049 4.049 4.087 -0.038 RESID 67 (V): CA 62.010 62.010 61.881 0.129 RESID 67 (V): CB 33.495 33.495 32.075 1.420 RESID 67 (V): H 7.949 7.949 7.508 0.441 RESID 68 (A): N 127.696 127.696 119.048 8.648 RESID 68 (A): HA 4.308 4.308 4.143 0.165 RESID 68 (A): CA 52.070 52.070 53.855 -1.785 RESID 68 (A): CB 19.220 19.220 17.988 1.232 RESID 68 (A): H 8.319 8.319 8.219 0.100 RESID 69 (M): N 120.285 120.285 111.152 9.133 RESID 69 (M): HA 4.664 4.664 4.794 -0.130 RESID 69 (M): CA 53.004 53.004 53.995 -0.991 RESID 69 (M): CB 32.678 32.678 32.272 0.406 RESID 69 (M): H 8.224 8.224 7.354 0.870 RESID 70 (P): HA 4.446 4.446 4.417 0.029 RESID 70 (P): CA 63.452 63.452 64.677 -1.225 RESID 70 (P): CB 32.012 32.012 32.242 -0.230 RESID 71 (T): N 112.663 112.663 109.585 3.078 RESID 71 (T): HA 4.074 4.074 3.740 0.334 RESID 71 (T): CA 62.869 62.869 61.461 1.408 RESID 71 (T): CB 69.516 69.516 69.789 -0.273 RESID 71 (T): H 7.957 7.957 7.519 0.438 RESID 72 (N): N 120.054 120.054 119.307 0.747 RESID 72 (N): HA 4.695 4.695 3.961 0.734 RESID 72 (N): CA 52.856 52.856 55.876 -3.020 RESID 72 (N): CB 38.165 38.165 37.677 0.488 RESID 72 (N): H 8.227 8.227 8.202 0.025 RESID 73 (F): N 121.570 121.570 115.233 6.337 RESID 73 (F): HA 4.342 4.342 3.747 0.595 RESID 73 (F): CA 59.609 59.609 60.452 -0.843 RESID 73 (F): CB 39.000 39.000 36.755 2.245 RESID 73 (F): H 8.331 8.331 8.256 0.075 RESID 74 (A): N 121.047 121.047 122.119 -1.072 RESID 74 (A): HA 4.074 4.074 4.165 -0.091 RESID 74 (A): CA 54.705 54.705 54.904 -0.199 RESID 74 (A): CB 19.159 19.159 19.024 0.135 RESID 74 (A): H 8.163 8.163 8.053 0.110 RESID 75 (T): N 104.824 104.824 113.411 -8.587 RESID 75 (T): HA 4.475 4.475 4.370 0.105 RESID 75 (T): CA 60.669 60.669 61.638 -0.969 RESID 75 (T): CB 69.543 69.543 66.796 2.747 RESID 75 (T): H 7.581 7.581 8.269 -0.688 RESID 76 (A): N 124.548 124.548 125.461 -0.913 RESID 76 (A): HA 4.714 4.714 4.779 -0.065 RESID 76 (A): CA 52.929 52.929 50.836 2.093 RESID 76 (A): CB 20.661 20.661 21.812 -1.151 RESID 76 (A): H 7.689 7.689 7.872 -0.183 RESID 77 (T): N 108.654 108.654 111.253 -2.599 RESID 77 (T): HA 5.017 5.017 4.768 0.249 RESID 77 (T): CA 58.847 58.847 59.748 -0.902 RESID 77 (T): CB 73.369 73.369 71.783 1.586 RESID 77 (T): H 7.495 7.495 8.181 -0.686 RESID 78 (V): N 120.107 120.107 117.472 2.635 RESID 78 (V): HA 3.418 3.418 4.008 -0.590 RESID 78 (V): CA 67.446 67.446 66.493 0.953 RESID 78 (V): CB 31.949 31.949 31.477 0.472 RESID 78 (V): H 7.373 7.373 8.305 -0.932 RESID 79 (R): N 117.131 117.131 118.898 -1.767 RESID 79 (R): HA 3.877 3.877 4.133 -0.256 RESID 79 (R): CA 59.566 59.566 58.148 1.418 RESID 79 (R): CB 30.174 30.174 29.420 0.754 RESID 79 (R): H 8.518 8.518 7.819 0.699 RESID 80 (E): N 118.542 118.542 120.832 -2.290 RESID 80 (E): HA 4.033 4.033 4.086 -0.053 RESID 80 (E): CA 59.427 59.427 59.790 -0.363 RESID 80 (E): CB 30.206 30.206 29.540 0.666 RESID 80 (E): H 7.847 7.847 8.037 -0.190 RESID 81 (M): N 119.630 119.630 119.114 0.516 RESID 81 (M): HA 4.158 4.158 4.129 0.029 RESID 81 (M): CA 59.025 59.025 59.093 -0.068 RESID 81 (M): CB 32.916 32.916 32.630 0.286 RESID 81 (M): H 8.211 8.211 8.378 -0.167 RESID 82 (A): N 120.463 120.463 121.757 -1.294 RESID 82 (A): HA 3.911 3.911 4.163 -0.252 RESID 82 (A): CA 56.004 56.004 54.591 1.413 RESID 82 (A): CB 18.430 18.430 18.285 0.145 RESID 82 (A): H 7.978 7.978 7.495 0.483 RESID 83 (E): N 116.663 116.663 119.870 -3.207 RESID 83 (E): HA 4.034 4.034 3.898 0.136 RESID 83 (E): CA 59.476 59.476 59.684 -0.208 RESID 83 (E): CB 29.470 29.470 29.746 -0.276 RESID 83 (E): H 8.608 8.608 8.118 0.490 RESID 84 (A): N 122.742 122.742 121.224 1.518 RESID 84 (A): HA 4.241 4.241 3.991 0.250 RESID 84 (A): CA 54.970 54.970 55.295 -0.325 RESID 84 (A): CB 18.150 18.150 18.107 0.043 RESID 84 (A): H 7.918 7.918 8.125 -0.207 RESID 85 (L): N 119.158 119.158 118.679 0.479 RESID 85 (L): HA 3.945 3.945 3.890 0.055 RESID 85 (L): CA 57.849 57.849 57.547 0.302 RESID 85 (L): CB 41.884 41.884 41.729 0.155 RESID 85 (L): H 7.692 7.692 7.580 0.112 RESID 86 (E): N 118.441 118.441 119.989 -1.548 RESID 86 (E): HA 4.053 4.053 4.090 -0.037 RESID 86 (E): CA 59.131 59.131 58.882 0.249 RESID 86 (E): CB 29.868 29.868 29.318 0.550 RESID 86 (E): H 8.152 8.152 8.464 -0.312 RESID 87 (A): N 120.690 120.690 121.338 -0.648 RESID 87 (A): HA 4.139 4.139 4.414 -0.275 RESID 87 (A): CA 54.506 54.506 53.450 1.056 RESID 87 (A): CB 18.435 18.435 19.118 -0.683 RESID 87 (A): H 7.899 7.899 7.971 -0.072 RESID 88 (R): N 117.642 117.642 119.886 -2.244 RESID 88 (R): HA 4.204 4.204 3.953 0.251 RESID 88 (R): CA 57.435 57.435 59.411 -1.976 RESID 88 (R): CB 30.106 30.106 29.615 0.491 RESID 88 (R): H 7.593 7.593 8.406 -0.813 RESID 89 (E): N 121.080 121.080 118.125 2.955 RESID 89 (E): HA 4.047 4.047 3.949 0.098 RESID 89 (E): CA 58.858 58.858 59.193 -0.335 RESID 89 (E): CB 29.912 29.912 29.094 0.818 RESID 89 (E): H 8.222 8.222 7.912 0.310 RESID 90 (R): N 117.834 117.834 118.883 -1.049 RESID 90 (R): HA 4.212 4.212 4.115 0.097 RESID 90 (R): CA 57.409 57.409 58.400 -0.991 RESID 90 (R): CB 30.906 30.906 30.309 0.597 RESID 90 (R): H 7.924 7.924 7.638 0.286 RESID 91 (E): N 118.786 118.786 118.839 -0.053 RESID 91 (E): HA 4.254 4.254 4.492 -0.238 RESID 91 (E): CA 56.693 56.693 54.876 1.817 RESID 91 (E): CB 30.416 30.416 29.808 0.608 RESID 91 (E): H 7.749 7.749 7.821 -0.071 RESID 92 (A): N 125.247 125.247 126.510 -1.263 RESID 92 (A): HA 4.551 4.551 4.236 0.315 RESID 92 (A): CA 51.073 51.073 54.187 -3.114 RESID 92 (A): CB 18.443 18.443 16.803 1.640 RESID 92 (A): H 7.888 7.888 7.942 -0.054 RESID 93 (P): HA 4.383 4.383 4.381 0.002 RESID 93 (P): CA 63.744 63.744 62.358 1.386 RESID 93 (P): CB 32.122 32.122 32.053 0.069 RESID 94 (H): N 118.597 118.597 115.115 3.482 RESID 94 (H): HA 4.639 4.639 4.278 0.361 RESID 94 (H): CA 56.044 56.044 56.192 -0.148 RESID 94 (H): CB 29.789 29.789 29.700 0.089 RESID 94 (H): H 8.392 8.392 8.439 -0.047 RESID 95 (L): N 123.443 123.443 121.395 2.048 RESID 95 (L): HA 4.287 4.287 4.564 -0.277 RESID 95 (L): CA 55.233 55.233 54.515 0.718 RESID 95 (L): CB 42.710 42.710 43.740 -1.030 RESID 95 (L): H 8.061 8.061 7.675 0.386 RESID 96 (E): N 121.295 121.295 123.329 -2.034 RESID 96 (E): HA 4.176 4.176 4.819 -0.643 RESID 96 (E): CA 56.706 56.706 55.728 0.978 RESID 96 (E): CB 30.319 30.319 31.502 -1.183 RESID 96 (E): H 8.346 8.346 8.602 -0.256 RESID 97 (H): N 119.932 119.932 118.067 1.865 RESID 97 (H): HA 4.555 4.555 4.675 -0.120 RESID 97 (H): CA 56.042 56.042 55.851 0.191 RESID 97 (H): H 8.251 8.251 8.584 -0.333 RESID 98 (H): N 125.446 125.446 117.999 7.447 RESID 98 (H): HA 4.363 4.363 4.823 -0.460 RESID 98 (H): CA 57.303 57.303 55.500 1.803 RESID 98 (H): CB 30.319 30.319 30.723 -0.404 RESID 98 (H): H 8.054 8.054 8.287 -0.233 N HA C CA CB H RESID 4 (A): 2.208 -0.405 ----- 0.598 0.043 0.034 RESID 5 (D): 0.412 -0.175 ----- 0.755 0.523 -0.027 RESID 6 (D): 0.634 -0.037 ----- -0.195 -1.083 0.155 RESID 7 (T): 3.714 -0.002 ----- -0.926 0.700 -0.156 RESID 8 (A): 0.541 0.151 ----- -1.980 0.470 -0.007 RESID 9 (L): 3.139 -0.120 ----- -0.378 0.617 0.112 RESID 10 (P): ----- -0.428 ----- 0.722 -0.893 ----- RESID 11 (A): 3.681 -0.132 ----- 0.703 0.263 -0.160 RESID 12 (A): 1.544 0.366 ----- -0.267 1.261 0.379 RESID 13 (T): 0.031 0.030 ----- -0.112 -0.039 -0.276 RESID 14 (G): 2.148 ----- ----- -0.203 ----- 0.760 RESID 15 (A): 0.124 -0.098 ----- 0.830 0.920 0.412 RESID 16 (L): -1.681 -0.126 ----- 0.919 -0.056 -0.156 RESID 17 (E): 1.919 -0.160 ----- 1.955 0.556 -0.061 RESID 18 (L): 0.590 0.074 ----- 0.577 0.245 0.650 RESID 19 (V): 1.838 -0.335 ----- 2.056 0.007 1.082 RESID 20 (R): -0.636 -0.645 ----- 4.048 2.364 0.551 RESID 21 (H): -1.335 -0.428 ----- 3.384 -3.349 -0.521 RESID 22 (L): -0.484 -0.042 ----- 0.282 1.299 0.608 RESID 23 (V): 0.525 -0.310 ----- 0.818 -0.055 1.381 RESID 24 (A): -0.215 -0.145 ----- 0.594 -0.190 0.515 RESID 25 (E): -1.449 -0.191 ----- 0.704 0.856 -0.240 RESID 26 (R): 1.144 0.001 ----- 0.248 -0.150 -0.102 RESID 27 (A): 1.005 -0.107 ----- -0.778 -1.769 0.700 RESID 28 (E): 1.473 -0.463 ----- 0.134 -4.966 -0.725 RESID 29 (L): -2.878 0.452 ----- -2.320 3.582 0.221 RESID 30 (P): ----- 0.004 ----- -0.020 1.880 ----- RESID 31 (V): 2.550 -0.261 ----- 1.216 0.212 0.210 RESID 32 (E): -2.472 -0.615 ----- 2.433 -1.494 0.757 RESID 33 (V): -1.764 -0.019 ----- -0.168 0.387 -0.005 RESID 34 (L): 1.267 -0.066 ----- -1.184 0.207 -0.356 RESID 35 (R): -0.244 0.387 ----- -2.323 0.846 -0.074 RESID 36 (D): 6.586 -0.432 ----- 1.614 -1.266 0.387 RESID 37 (D): -5.953 -0.127 ----- -0.672 -0.589 -0.429 RESID 38 (S): 0.800 -0.129 ----- 2.389 0.782 -0.367 RESID 39 (R): 0.254 -0.111 ----- 0.282 -1.041 1.954 RESID 40 (F): 3.548 -0.772 ----- 4.116 1.525 -0.779 RESID 41 (L): -0.040 0.238 ----- 2.120 -1.483 0.895 RESID 42 (D): -4.721 -0.230 ----- 0.993 0.444 -0.092 RESID 43 (D): -8.034 0.299 ----- 0.520 0.336 -0.677 RESID 44 (L): -3.229 0.191 ----- -2.246 -0.871 -0.415 RESID 45 (H): -0.357 0.271 ----- 0.254 -2.648 -0.651 RESID 46 (M): -3.135 -0.162 ----- 1.171 -0.790 0.560 RESID 47 (S): -2.511 -0.178 ----- -1.206 1.391 -0.635 RESID 48 (S): -0.427 -0.470 ----- 0.551 -0.813 0.129 RESID 49 (I): 1.597 0.081 ----- -0.573 1.924 -0.532 RESID 50 (T): 4.613 -0.123 ----- 0.325 -0.066 -0.360 RESID 51 (V): -0.406 -0.463 ----- 0.628 -0.155 -0.371 RESID 52 (G): 0.233 ----- ----- 0.941 ----- 0.040 RESID 53 (Q): 2.204 -0.187 ----- 1.842 -1.544 -0.197 RESID 54 (L): 5.300 -0.478 ----- 1.748 0.258 0.822 RESID 55 (V): -1.593 -0.144 ----- 1.974 0.377 -0.135 RESID 56 (N): 0.321 -0.019 ----- 1.065 0.191 -0.877 RESID 57 (E): 1.536 -0.123 ----- 0.723 -0.335 0.576 RESID 58 (A): 2.058 -0.389 ----- 0.285 0.231 1.093 RESID 59 (A): -3.764 -0.166 ----- 0.751 -0.352 0.882 RESID 60 (R): -0.731 0.115 ----- 0.734 0.431 0.159 RESID 61 (A): 1.941 -0.110 ----- 1.137 -0.299 0.557 RESID 62 (M): -1.684 0.104 ----- -0.678 1.631 -0.374 RESID 63 (G): 1.297 ----- ----- 0.942 ----- 0.087 RESID 64 (L): -0.260 -0.167 ----- -0.693 1.138 0.149 RESID 65 (S): 1.173 -0.183 ----- -0.215 0.424 -0.149 RESID 66 (A): -0.181 -0.422 ----- 0.150 0.085 0.087 RESID 67 (V): 0.964 -0.038 ----- 0.129 1.420 0.441 RESID 68 (A): 8.648 0.165 ----- -1.785 1.232 0.100 RESID 69 (M): 9.133 -0.130 ----- -0.991 0.406 0.870 RESID 70 (P): ----- 0.029 ----- -1.225 -0.230 ----- RESID 71 (T): 3.078 0.334 ----- 1.408 -0.273 0.438 RESID 72 (N): 0.747 0.734 ----- -3.020 0.488 0.025 RESID 73 (F): 6.337 0.595 ----- -0.843 2.245 0.075 RESID 74 (A): -1.072 -0.091 ----- -0.199 0.135 0.110 RESID 75 (T): -8.587 0.105 ----- -0.969 2.747 -0.688 RESID 76 (A): -0.913 -0.065 ----- 2.093 -1.151 -0.183 RESID 77 (T): -2.599 0.249 ----- -0.902 1.586 -0.686 RESID 78 (V): 2.635 -0.590 ----- 0.953 0.472 -0.932 RESID 79 (R): -1.767 -0.256 ----- 1.418 0.754 0.699 RESID 80 (E): -2.290 -0.053 ----- -0.363 0.666 -0.190 RESID 81 (M): 0.516 0.029 ----- -0.068 0.286 -0.167 RESID 82 (A): -1.294 -0.252 ----- 1.413 0.145 0.483 RESID 83 (E): -3.207 0.136 ----- -0.208 -0.276 0.490 RESID 84 (A): 1.518 0.250 ----- -0.325 0.043 -0.207 RESID 85 (L): 0.479 0.055 ----- 0.302 0.155 0.112 RESID 86 (E): -1.548 -0.037 ----- 0.249 0.550 -0.312 RESID 87 (A): -0.648 -0.275 ----- 1.056 -0.683 -0.072 RESID 88 (R): -2.244 0.251 ----- -1.976 0.491 -0.813 RESID 89 (E): 2.955 0.098 ----- -0.335 0.818 0.310 RESID 90 (R): -1.049 0.097 ----- -0.991 0.597 0.286 RESID 91 (E): -0.053 -0.238 ----- 1.817 0.608 -0.071 RESID 92 (A): -1.263 0.315 ----- -3.114 1.640 -0.054 RESID 93 (P): ----- 0.002 ----- 1.386 0.069 ----- RESID 94 (H): 3.482 0.361 ----- -0.148 0.089 -0.047 RESID 95 (L): 2.048 -0.277 ----- 0.718 -1.030 0.386 RESID 96 (E): -2.034 -0.643 ----- 0.978 -1.183 -0.256 RESID 97 (H): 1.865 -0.120 ----- 0.191 ----- -0.333 RESID 98 (H): 7.447 -0.460 ----- 1.803 -0.404 -0.233 DATA CS_STAT_INFO N RMS: 2.988 ppm Count: 91 Average Difference: -0.385 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 99 Average Difference: 0.067 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 96 Average Difference: -0.338 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 91 Average Difference: -0.160 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 91 Average Difference: -0.072 +/- 0.527 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 3.876 0.445 RESID 3 (R): CA 56.560 56.560 56.537 0.023 RESID 4 (A): N 125.797 125.797 121.284 4.513 RESID 4 (A): HA 4.283 4.283 3.992 0.291 RESID 4 (A): CA 52.900 52.900 53.444 -0.543 RESID 4 (A): CB 19.411 19.411 18.452 0.959 RESID 4 (A): H 8.563 8.563 8.923 -0.360 RESID 5 (D): N 118.416 118.416 118.355 0.061 RESID 5 (D): HA 4.584 4.584 4.748 -0.164 RESID 5 (D): CA 54.337 54.337 54.475 -0.138 RESID 5 (D): CB 41.186 41.186 41.606 -0.420 RESID 5 (D): H 8.208 8.208 8.428 -0.220 RESID 6 (D): N 120.632 120.632 119.195 1.437 RESID 6 (D): HA 4.578 4.578 4.708 -0.130 RESID 6 (D): CA 54.589 54.589 53.873 0.716 RESID 6 (D): CB 41.239 41.239 41.287 -0.048 RESID 6 (D): H 8.140 8.140 8.297 -0.157 RESID 7 (T): N 113.693 113.693 110.730 2.963 RESID 7 (T): HA 4.245 4.245 4.813 -0.568 RESID 7 (T): CA 62.392 62.392 61.093 1.299 RESID 7 (T): CB 69.721 69.721 71.348 -1.627 RESID 7 (T): H 8.045 8.045 7.434 0.611 RESID 8 (A): N 126.414 126.414 125.908 0.506 RESID 8 (A): HA 4.314 4.314 4.064 0.250 RESID 8 (A): CA 52.253 52.253 54.230 -1.977 RESID 8 (A): CB 19.464 19.464 18.025 1.439 RESID 8 (A): H 8.139 8.139 8.963 -0.824 RESID 9 (L): N 122.921 122.921 120.184 2.737 RESID 9 (L): HA 4.559 4.559 4.670 -0.111 RESID 9 (L): CA 53.088 53.088 53.957 -0.869 RESID 9 (L): CB 41.929 41.929 42.897 -0.968 RESID 9 (L): H 8.113 8.113 8.154 -0.041 RESID 10 (P): HA 4.367 4.367 4.501 -0.134 RESID 10 (P): CA 63.373 63.373 64.359 -0.986 RESID 10 (P): CB 31.975 31.975 32.568 -0.593 RESID 11 (A): N 124.349 124.349 119.384 4.965 RESID 11 (A): HA 4.262 4.262 4.369 -0.107 RESID 11 (A): CA 52.496 52.496 52.742 -0.246 RESID 11 (A): CB 19.424 19.424 19.145 0.279 RESID 11 (A): H 8.317 8.317 7.814 0.503 RESID 12 (A): N 123.291 123.291 123.582 -0.291 RESID 12 (A): HA 4.380 4.380 4.708 -0.328 RESID 12 (A): CA 52.461 52.461 52.168 0.293 RESID 12 (A): CB 19.557 19.557 20.002 -0.445 RESID 12 (A): H 8.287 8.287 8.021 0.266 RESID 13 (T): N 112.758 112.758 117.454 -4.696 RESID 13 (T): HA 4.350 4.350 4.227 0.123 RESID 13 (T): CA 62.074 62.074 62.605 -0.531 RESID 13 (T): CB 70.070 70.070 69.187 0.883 RESID 13 (T): H 8.074 8.074 8.381 -0.307 RESID 14 (G): N 110.774 110.774 107.905 2.869 RESID 14 (G): CA 45.692 45.692 44.647 1.045 RESID 14 (G): H 8.405 8.405 7.823 0.582 RESID 15 (A): N 124.127 124.127 125.966 -1.839 RESID 15 (A): HA 4.137 4.137 3.965 0.172 RESID 15 (A): CA 55.368 55.368 54.855 0.513 RESID 15 (A): CB 20.100 20.100 18.868 1.232 RESID 15 (A): H 8.866 8.866 8.808 0.058 RESID 16 (L): N 118.013 118.013 118.787 -0.774 RESID 16 (L): HA 3.870 3.870 4.047 -0.177 RESID 16 (L): CA 58.820 58.820 57.753 1.067 RESID 16 (L): CB 41.332 41.332 41.182 0.150 RESID 16 (L): H 8.414 8.414 8.381 0.033 RESID 17 (E): N 117.730 117.730 117.844 -0.114 RESID 17 (E): HA 3.978 3.978 4.186 -0.208 RESID 17 (E): CA 59.909 59.909 58.146 1.763 RESID 17 (E): CB 29.212 29.212 29.319 -0.107 RESID 17 (E): H 8.088 8.088 7.842 0.246 RESID 18 (L): N 121.355 121.355 120.878 0.477 RESID 18 (L): HA 4.165 4.165 4.018 0.147 RESID 18 (L): CA 58.469 58.469 58.029 0.440 RESID 18 (L): CB 42.459 42.459 42.406 0.053 RESID 18 (L): H 7.767 7.767 7.716 0.051 RESID 19 (V): N 118.522 118.522 116.333 2.189 RESID 19 (V): HA 3.424 3.424 3.783 -0.359 RESID 19 (V): CA 67.958 67.958 65.991 1.967 RESID 19 (V): CB 31.922 31.922 31.938 -0.016 RESID 19 (V): H 8.661 8.661 7.776 0.885 RESID 20 (R): N 117.959 117.959 118.609 -0.650 RESID 20 (R): HA 3.576 3.576 4.259 -0.683 RESID 20 (R): CA 60.994 60.994 56.833 4.161 RESID 20 (R): CB 30.703 30.703 28.405 2.298 RESID 20 (R): H 8.705 8.705 8.082 0.623 RESID 21 (H): N 115.245 115.245 117.217 -1.972 RESID 21 (H): HA 4.144 4.144 4.566 -0.422 RESID 21 (H): CA 60.536 60.536 57.036 3.500 RESID 21 (H): CB 29.099 29.099 32.743 -3.644 RESID 21 (H): H 7.811 7.811 8.302 -0.491 RESID 22 (L): N 119.884 119.884 120.153 -0.269 RESID 22 (L): HA 4.078 4.078 4.112 -0.034 RESID 22 (L): CA 58.164 58.164 58.035 0.129 RESID 22 (L): CB 42.889 42.889 41.718 1.171 RESID 22 (L): H 8.301 8.301 7.681 0.620 RESID 23 (V): N 119.391 119.391 117.719 1.672 RESID 23 (V): HA 3.429 3.429 3.751 -0.322 RESID 23 (V): CA 67.179 67.179 65.980 1.199 RESID 23 (V): CB 31.366 31.366 31.587 -0.222 RESID 23 (V): H 8.897 8.897 7.595 1.302 RESID 24 (A): N 121.610 121.610 121.966 -0.356 RESID 24 (A): HA 3.851 3.851 4.029 -0.178 RESID 24 (A): CA 55.944 55.944 55.267 0.677 RESID 24 (A): CB 18.042 18.042 18.108 -0.066 RESID 24 (A): H 8.276 8.276 7.670 0.606 RESID 25 (E): N 114.822 114.822 116.539 -1.717 RESID 25 (E): HA 4.042 4.042 4.330 -0.288 RESID 25 (E): CA 59.255 59.255 58.502 0.753 RESID 25 (E): CB 29.951 29.951 29.052 0.899 RESID 25 (E): H 7.693 7.693 8.033 -0.340 RESID 26 (R): N 118.510 118.510 116.871 1.639 RESID 26 (R): HA 4.252 4.252 4.366 -0.114 RESID 26 (R): CA 57.090 57.090 56.331 0.759 RESID 26 (R): CB 30.080 30.080 30.927 -0.847 RESID 26 (R): H 7.783 7.783 7.834 -0.051 RESID 27 (A): N 120.375 120.375 120.566 -0.191 RESID 27 (A): HA 4.342 4.342 4.547 -0.205 RESID 27 (A): CA 52.134 52.134 50.987 1.147 RESID 27 (A): CB 19.283 19.283 19.855 -0.572 RESID 27 (A): H 8.638 8.638 7.751 0.887 RESID 28 (E): N 115.494 115.494 117.496 -2.002 RESID 28 (E): HA 3.873 3.873 4.047 -0.174 RESID 28 (E): CA 56.940 56.940 57.216 -0.276 RESID 28 (E): CB 27.058 27.058 27.940 -0.882 RESID 28 (E): H 7.734 7.734 8.435 -0.701 RESID 29 (L): N 119.978 119.978 120.055 -0.077 RESID 29 (L): HA 4.898 4.898 4.831 0.067 RESID 29 (L): CA 51.498 51.498 51.694 -0.195 RESID 29 (L): CB 45.348 45.348 45.702 -0.354 RESID 29 (L): H 8.075 8.075 7.668 0.407 RESID 30 (P): HA 4.461 4.461 4.464 -0.003 RESID 30 (P): CA 62.524 62.524 62.863 -0.339 RESID 30 (P): CB 32.015 32.015 30.215 1.800 RESID 31 (V): N 123.773 123.773 119.532 4.241 RESID 31 (V): HA 3.540 3.540 3.723 -0.183 RESID 31 (V): CA 65.493 65.493 64.148 1.345 RESID 31 (V): CB 31.865 31.865 31.521 0.344 RESID 31 (V): H 8.432 8.432 8.035 0.397 RESID 32 (E): N 117.215 117.215 119.209 -1.994 RESID 32 (E): HA 4.053 4.053 4.692 -0.639 RESID 32 (E): CA 59.131 59.131 56.645 2.486 RESID 32 (E): CB 28.781 28.781 30.262 -1.481 RESID 32 (E): H 8.971 8.971 8.189 0.782 RESID 33 (V): N 113.611 113.611 120.231 -6.620 RESID 33 (V): HA 4.214 4.214 4.061 0.153 RESID 33 (V): CA 61.795 61.795 62.011 -0.216 RESID 33 (V): CB 32.094 32.094 32.023 0.071 RESID 33 (V): H 7.470 7.470 7.707 -0.237 RESID 34 (L): N 123.533 123.533 122.174 1.359 RESID 34 (L): HA 4.114 4.114 4.144 -0.030 RESID 34 (L): CA 54.877 54.877 55.476 -0.599 RESID 34 (L): CB 42.590 42.590 40.523 2.067 RESID 34 (L): H 7.300 7.300 7.983 -0.683 RESID 35 (R): N 125.820 125.820 124.954 0.866 RESID 35 (R): HA 4.578 4.578 4.130 0.448 RESID 35 (R): CA 54.619 54.619 56.358 -1.740 RESID 35 (R): CB 31.909 31.909 30.717 1.192 RESID 35 (R): H 8.415 8.415 7.977 0.438 RESID 36 (D): N 123.211 123.211 116.944 6.267 RESID 36 (D): HA 4.156 4.156 4.568 -0.412 RESID 36 (D): CA 57.258 57.258 56.126 1.133 RESID 36 (D): CB 40.400 40.400 41.359 -0.959 RESID 36 (D): H 8.880 8.880 8.628 0.252 RESID 37 (D): N 112.390 112.390 119.118 -6.728 RESID 37 (D): HA 4.614 4.614 4.662 -0.048 RESID 37 (D): CA 52.651 52.651 53.527 -0.876 RESID 37 (D): CB 40.100 40.100 40.556 -0.456 RESID 37 (D): H 7.800 7.800 8.185 -0.385 RESID 38 (S): N 116.534 116.534 116.499 0.035 RESID 38 (S): HA 4.147 4.147 4.321 -0.174 RESID 38 (S): CA 61.186 61.186 58.128 3.058 RESID 38 (S): CB 63.946 63.946 63.097 0.849 RESID 38 (S): H 7.376 7.376 7.971 -0.595 RESID 39 (R): N 124.337 124.337 124.470 -0.133 RESID 39 (R): HA 4.521 4.521 4.515 0.006 RESID 39 (R): CA 55.049 55.049 55.659 -0.610 RESID 39 (R): CB 30.723 30.723 31.710 -0.987 RESID 39 (R): H 10.095 10.095 7.811 2.284 RESID 40 (F): N 122.834 122.834 119.603 3.231 RESID 40 (F): HA 3.916 3.916 4.677 -0.761 RESID 40 (F): CA 62.869 62.869 59.070 3.799 RESID 40 (F): CB 39.662 39.662 38.249 1.413 RESID 40 (F): H 7.498 7.498 8.142 -0.644 RESID 41 (L): N 117.682 117.682 118.510 -0.828 RESID 41 (L): HA 4.519 4.519 4.430 0.089 RESID 41 (L): CA 58.111 58.111 56.267 1.844 RESID 41 (L): CB 41.087 41.087 42.658 -1.571 RESID 41 (L): H 8.619 8.619 7.667 0.952 RESID 42 (D): N 114.800 114.800 120.738 -5.938 RESID 42 (D): HA 4.185 4.185 4.405 -0.220 RESID 42 (D): CA 57.713 57.713 56.030 1.683 RESID 42 (D): CB 41.206 41.206 40.961 0.245 RESID 42 (D): H 8.239 8.239 8.306 -0.067 RESID 43 (D): N 111.125 111.125 119.743 -8.618 RESID 43 (D): HA 4.915 4.915 4.469 0.446 RESID 43 (D): CA 56.105 56.105 56.638 -0.533 RESID 43 (D): CB 41.703 41.703 40.780 0.923 RESID 43 (D): H 7.355 7.355 8.350 -0.995 RESID 44 (L): N 114.924 114.924 117.392 -2.468 RESID 44 (L): HA 4.273 4.273 4.114 0.159 RESID 44 (L): CA 54.480 54.480 56.260 -1.780 RESID 44 (L): CB 41.671 41.671 42.666 -0.995 RESID 44 (L): H 7.172 7.172 7.811 -0.639 RESID 45 (H): N 114.429 114.429 115.075 -0.646 RESID 45 (H): HA 4.581 4.581 4.308 0.273 RESID 45 (H): CA 56.189 56.189 57.047 -0.858 RESID 45 (H): CB 26.073 26.073 27.610 -1.538 RESID 45 (H): H 7.308 7.308 7.803 -0.495 RESID 46 (M): N 118.597 118.597 120.826 -2.229 RESID 46 (M): HA 4.614 4.614 4.868 -0.254 RESID 46 (M): CA 55.646 55.646 54.371 1.275 RESID 46 (M): CB 35.501 35.501 36.637 -1.136 RESID 46 (M): H 8.618 8.618 8.273 0.345 RESID 47 (S): N 116.110 116.110 113.411 2.699 RESID 47 (S): HA 4.559 4.559 4.925 -0.366 RESID 47 (S): CA 56.696 56.696 56.986 -0.290 RESID 47 (S): CB 65.888 65.888 66.068 -0.180 RESID 47 (S): H 8.446 8.446 8.297 0.149 RESID 48 (S): N 116.756 116.756 117.327 -0.571 RESID 48 (S): HA 3.701 3.701 4.208 -0.507 RESID 48 (S): CA 62.260 62.260 62.025 0.235 RESID 48 (S): CB 62.289 62.289 63.147 -0.858 RESID 48 (S): H 8.948 8.948 8.771 0.177 RESID 49 (I): N 122.227 122.227 120.519 1.708 RESID 49 (I): HA 3.806 3.806 3.715 0.091 RESID 49 (I): CA 64.215 64.215 65.036 -0.821 RESID 49 (I): CB 38.059 38.059 37.251 0.808 RESID 49 (I): H 7.595 7.595 7.904 -0.309 RESID 50 (T): N 120.233 120.233 115.557 4.676 RESID 50 (T): HA 3.878 3.878 4.018 -0.140 RESID 50 (T): CA 66.427 66.427 66.186 0.241 RESID 50 (T): CB 68.223 68.223 68.091 0.132 RESID 50 (T): H 7.539 7.539 7.808 -0.269 RESID 51 (V): N 121.320 121.320 120.997 0.323 RESID 51 (V): HA 3.090 3.090 3.694 -0.604 RESID 51 (V): CA 67.440 67.440 65.577 1.863 RESID 51 (V): CB 31.087 31.087 30.376 0.711 RESID 51 (V): H 8.178 8.178 8.650 -0.472 RESID 52 (G): N 105.968 105.968 104.201 1.767 RESID 52 (G): CA 47.339 47.339 46.392 0.947 RESID 52 (G): H 8.004 8.004 7.524 0.480 RESID 53 (Q): N 120.486 120.486 117.901 2.585 RESID 53 (Q): HA 4.086 4.086 4.255 -0.169 RESID 53 (Q): CA 58.919 58.919 57.481 1.438 RESID 53 (Q): CB 27.867 27.867 29.286 -1.419 RESID 53 (Q): H 7.675 7.675 7.818 -0.143 RESID 54 (L): N 121.901 121.901 116.790 5.111 RESID 54 (L): HA 4.049 4.049 4.540 -0.491 RESID 54 (L): CA 58.661 58.661 56.920 1.741 RESID 54 (L): CB 42.426 42.426 42.142 0.284 RESID 54 (L): H 8.038 8.038 7.329 0.709 RESID 55 (V): N 119.226 119.226 120.740 -1.514 RESID 55 (V): HA 3.543 3.543 3.676 -0.133 RESID 55 (V): CA 66.871 66.871 64.755 2.116 RESID 55 (V): CB 31.392 31.392 31.092 0.300 RESID 55 (V): H 8.375 8.375 8.417 -0.042 RESID 56 (N): N 117.987 117.987 117.520 0.467 RESID 56 (N): HA 4.473 4.473 4.477 -0.004 RESID 56 (N): CA 56.557 56.557 55.814 0.743 RESID 56 (N): CB 38.509 38.509 38.201 0.308 RESID 56 (N): H 7.521 7.521 8.256 -0.735 RESID 57 (E): N 121.765 121.765 120.163 1.602 RESID 57 (E): HA 4.070 4.070 4.163 -0.093 RESID 57 (E): CA 59.496 59.496 58.769 0.727 RESID 57 (E): CB 29.395 29.395 29.667 -0.272 RESID 57 (E): H 8.225 8.225 7.663 0.562 RESID 58 (A): N 123.779 123.779 121.758 2.021 RESID 58 (A): HA 3.874 3.874 4.238 -0.364 RESID 58 (A): CA 55.227 55.227 54.922 0.305 RESID 58 (A): CB 18.388 18.388 18.242 0.146 RESID 58 (A): H 8.659 8.659 7.419 1.240 RESID 59 (A): N 118.656 118.656 121.418 -2.762 RESID 59 (A): HA 3.819 3.819 3.965 -0.146 RESID 59 (A): CA 55.871 55.871 54.709 1.161 RESID 59 (A): CB 18.152 18.152 18.240 -0.088 RESID 59 (A): H 8.537 8.537 7.532 1.005 RESID 60 (R): N 117.701 117.701 119.429 -1.728 RESID 60 (R): HA 4.096 4.096 3.948 0.148 RESID 60 (R): CA 59.609 59.609 59.568 0.041 RESID 60 (R): CB 29.974 29.974 30.241 -0.267 RESID 60 (R): H 7.923 7.923 7.768 0.155 RESID 61 (A): N 123.271 123.271 121.989 1.282 RESID 61 (A): HA 4.137 4.137 4.094 0.043 RESID 61 (A): CA 54.912 54.912 54.634 0.278 RESID 61 (A): CB 18.304 18.304 18.380 -0.076 RESID 61 (A): H 8.044 8.044 7.634 0.410 RESID 62 (M): N 114.725 114.725 115.077 -0.352 RESID 62 (M): HA 4.297 4.297 4.198 0.099 RESID 62 (M): CA 56.392 56.392 56.790 -0.398 RESID 62 (M): CB 34.827 34.827 33.025 1.802 RESID 62 (M): H 7.710 7.710 7.799 -0.089 RESID 63 (G): N 108.268 108.268 107.213 1.055 RESID 63 (G): CA 46.079 46.079 45.227 0.852 RESID 63 (G): H 7.846 7.846 7.865 -0.019 RESID 64 (L): N 119.547 119.547 119.832 -0.285 RESID 64 (L): HA 4.526 4.526 4.514 0.012 RESID 64 (L): CA 53.605 53.605 54.536 -0.931 RESID 64 (L): CB 43.784 43.784 42.464 1.320 RESID 64 (L): H 8.183 8.183 8.223 -0.040 RESID 65 (S): N 115.418 115.418 114.344 1.074 RESID 65 (S): HA 4.328 4.328 4.440 -0.112 RESID 65 (S): CA 58.319 58.319 59.338 -1.019 RESID 65 (S): CB 64.181 64.181 63.827 0.354 RESID 65 (S): H 8.302 8.302 8.362 -0.060 RESID 66 (A): N 124.266 124.266 124.539 -0.273 RESID 66 (A): HA 4.212 4.212 4.571 -0.359 RESID 66 (A): CA 52.624 52.624 53.088 -0.464 RESID 66 (A): CB 19.309 19.309 18.885 0.424 RESID 66 (A): H 8.262 8.262 8.021 0.241 RESID 67 (V): N 118.373 118.373 117.477 0.896 RESID 67 (V): HA 4.049 4.049 4.080 -0.031 RESID 67 (V): CA 62.010 62.010 62.586 -0.576 RESID 67 (V): CB 33.495 33.495 32.615 0.880 RESID 67 (V): H 7.949 7.949 7.514 0.435 RESID 68 (A): N 127.696 127.696 119.693 8.003 RESID 68 (A): HA 4.308 4.308 4.022 0.286 RESID 68 (A): CA 52.070 52.070 54.355 -2.285 RESID 68 (A): CB 19.220 19.220 17.715 1.505 RESID 68 (A): H 8.319 8.319 8.251 0.068 RESID 69 (M): N 120.285 120.285 113.422 6.863 RESID 69 (M): HA 4.664 4.664 5.059 -0.395 RESID 69 (M): CA 53.004 53.004 53.386 -0.382 RESID 69 (M): CB 32.678 32.678 34.080 -1.402 RESID 69 (M): H 8.224 8.224 7.951 0.273 RESID 70 (P): HA 4.446 4.446 4.418 0.028 RESID 70 (P): CA 63.452 63.452 64.547 -1.095 RESID 70 (P): CB 32.012 32.012 32.198 -0.186 RESID 71 (T): N 112.663 112.663 109.810 2.853 RESID 71 (T): HA 4.074 4.074 3.751 0.323 RESID 71 (T): CA 62.869 62.869 61.511 1.358 RESID 71 (T): CB 69.516 69.516 69.797 -0.281 RESID 71 (T): H 7.957 7.957 7.541 0.416 RESID 72 (N): N 120.054 120.054 119.264 0.790 RESID 72 (N): HA 4.695 4.695 3.964 0.731 RESID 72 (N): CA 52.856 52.856 55.875 -3.019 RESID 72 (N): CB 38.165 38.165 37.651 0.514 RESID 72 (N): H 8.227 8.227 8.201 0.026 RESID 73 (F): N 121.570 121.570 115.259 6.311 RESID 73 (F): HA 4.342 4.342 3.715 0.627 RESID 73 (F): CA 59.609 59.609 60.452 -0.843 RESID 73 (F): CB 39.000 39.000 36.760 2.240 RESID 73 (F): H 8.331 8.331 8.207 0.124 RESID 74 (A): N 121.047 121.047 121.877 -0.830 RESID 74 (A): HA 4.074 4.074 4.139 -0.065 RESID 74 (A): CA 54.705 54.705 54.938 -0.233 RESID 74 (A): CB 19.159 19.159 19.014 0.145 RESID 74 (A): H 8.163 8.163 8.069 0.094 RESID 75 (T): N 104.824 104.824 114.158 -9.334 RESID 75 (T): HA 4.475 4.475 4.381 0.094 RESID 75 (T): CA 60.669 60.669 61.869 -1.200 RESID 75 (T): CB 69.543 69.543 66.629 2.914 RESID 75 (T): H 7.581 7.581 8.084 -0.503 RESID 76 (A): N 124.548 124.548 128.239 -3.691 RESID 76 (A): HA 4.714 4.714 4.921 -0.207 RESID 76 (A): CA 52.929 52.929 50.784 2.145 RESID 76 (A): CB 20.661 20.661 22.380 -1.719 RESID 76 (A): H 7.689 7.689 8.022 -0.333 RESID 77 (T): N 108.654 108.654 111.139 -2.485 RESID 77 (T): HA 5.017 5.017 4.699 0.318 RESID 77 (T): CA 58.847 58.847 59.803 -0.956 RESID 77 (T): CB 73.369 73.369 72.041 1.328 RESID 77 (T): H 7.495 7.495 8.156 -0.661 RESID 78 (V): N 120.107 120.107 118.031 2.076 RESID 78 (V): HA 3.418 3.418 3.987 -0.569 RESID 78 (V): CA 67.446 67.446 66.499 0.947 RESID 78 (V): CB 31.949 31.949 31.498 0.451 RESID 78 (V): H 7.373 7.373 8.039 -0.666 RESID 79 (R): N 117.131 117.131 119.345 -2.214 RESID 79 (R): HA 3.877 3.877 4.102 -0.225 RESID 79 (R): CA 59.566 59.566 58.972 0.594 RESID 79 (R): CB 30.174 30.174 29.915 0.259 RESID 79 (R): H 8.518 8.518 7.791 0.727 RESID 80 (E): N 118.542 118.542 120.618 -2.076 RESID 80 (E): HA 4.033 4.033 4.046 -0.013 RESID 80 (E): CA 59.427 59.427 59.484 -0.057 RESID 80 (E): CB 30.206 30.206 29.545 0.661 RESID 80 (E): H 7.847 7.847 8.077 -0.230 RESID 81 (M): N 119.630 119.630 119.002 0.628 RESID 81 (M): HA 4.158 4.158 4.145 0.013 RESID 81 (M): CA 59.025 59.025 58.956 0.069 RESID 81 (M): CB 32.916 32.916 32.651 0.265 RESID 81 (M): H 8.211 8.211 8.141 0.070 RESID 82 (A): N 120.463 120.463 122.121 -1.658 RESID 82 (A): HA 3.911 3.911 4.171 -0.260 RESID 82 (A): CA 56.004 56.004 54.587 1.417 RESID 82 (A): CB 18.430 18.430 18.254 0.176 RESID 82 (A): H 7.978 7.978 7.520 0.458 RESID 83 (E): N 116.663 116.663 119.875 -3.212 RESID 83 (E): HA 4.034 4.034 3.885 0.149 RESID 83 (E): CA 59.476 59.476 59.619 -0.143 RESID 83 (E): CB 29.470 29.470 29.144 0.326 RESID 83 (E): H 8.608 8.608 8.200 0.408 RESID 84 (A): N 122.742 122.742 121.242 1.500 RESID 84 (A): HA 4.241 4.241 4.000 0.241 RESID 84 (A): CA 54.970 54.970 55.217 -0.247 RESID 84 (A): CB 18.150 18.150 18.170 -0.020 RESID 84 (A): H 7.918 7.918 7.818 0.100 RESID 85 (L): N 119.158 119.158 118.702 0.456 RESID 85 (L): HA 3.945 3.945 3.909 0.036 RESID 85 (L): CA 57.849 57.849 57.395 0.453 RESID 85 (L): CB 41.884 41.884 41.784 0.100 RESID 85 (L): H 7.692 7.692 7.681 0.011 RESID 86 (E): N 118.441 118.441 119.969 -1.528 RESID 86 (E): HA 4.053 4.053 4.226 -0.173 RESID 86 (E): CA 59.131 59.131 58.762 0.369 RESID 86 (E): CB 29.868 29.868 29.276 0.592 RESID 86 (E): H 8.152 8.152 8.424 -0.272 RESID 87 (A): N 120.690 120.690 121.818 -1.128 RESID 87 (A): HA 4.139 4.139 4.172 -0.033 RESID 87 (A): CA 54.506 54.506 54.386 0.120 RESID 87 (A): CB 18.435 18.435 19.131 -0.696 RESID 87 (A): H 7.899 7.899 8.062 -0.163 RESID 88 (R): N 117.642 117.642 118.696 -1.054 RESID 88 (R): HA 4.204 4.204 4.102 0.102 RESID 88 (R): CA 57.435 57.435 58.614 -1.179 RESID 88 (R): CB 30.106 30.106 30.221 -0.115 RESID 88 (R): H 7.593 7.593 8.265 -0.672 RESID 89 (E): N 121.080 121.080 116.055 5.025 RESID 89 (E): HA 4.047 4.047 4.205 -0.158 RESID 89 (E): CA 58.858 58.858 57.953 0.905 RESID 89 (E): CB 29.912 29.912 29.161 0.751 RESID 89 (E): H 8.222 8.222 7.778 0.444 RESID 90 (R): N 117.834 117.834 118.667 -0.833 RESID 90 (R): HA 4.212 4.212 4.256 -0.044 RESID 90 (R): CA 57.409 57.409 57.731 -0.322 RESID 90 (R): CB 30.906 30.906 31.425 -0.519 RESID 90 (R): H 7.924 7.924 7.425 0.499 RESID 91 (E): N 118.786 118.786 118.657 0.129 RESID 91 (E): HA 4.254 4.254 4.411 -0.157 RESID 91 (E): CA 56.693 56.693 56.892 -0.199 RESID 91 (E): CB 30.416 30.416 32.062 -1.646 RESID 91 (E): H 7.749 7.749 7.904 -0.155 RESID 92 (A): N 125.247 125.247 127.720 -2.473 RESID 92 (A): HA 4.551 4.551 4.874 -0.323 RESID 92 (A): CA 51.073 51.073 49.372 1.701 RESID 92 (A): CB 18.443 18.443 19.402 -0.959 RESID 92 (A): H 7.888 7.888 8.112 -0.224 RESID 93 (P): HA 4.383 4.383 4.383 -0.000 RESID 93 (P): CA 63.744 63.744 63.767 -0.023 RESID 93 (P): CB 32.122 32.122 32.305 -0.183 RESID 94 (H): N 118.597 118.597 114.721 3.876 RESID 94 (H): HA 4.639 4.639 4.619 0.020 RESID 94 (H): CA 56.044 56.044 55.343 0.701 RESID 94 (H): CB 29.789 29.789 30.242 -0.453 RESID 94 (H): H 8.392 8.392 7.785 0.607 RESID 95 (L): N 123.443 123.443 121.035 2.408 RESID 95 (L): HA 4.287 4.287 4.564 -0.277 RESID 95 (L): CA 55.233 55.233 54.383 0.850 RESID 95 (L): CB 42.710 42.710 43.115 -0.405 RESID 95 (L): H 8.061 8.061 8.022 0.039 RESID 96 (E): N 121.295 121.295 118.882 2.413 RESID 96 (E): HA 4.176 4.176 4.513 -0.337 RESID 96 (E): CA 56.706 56.706 55.939 0.767 RESID 96 (E): CB 30.319 30.319 30.916 -0.597 RESID 96 (E): H 8.346 8.346 8.651 -0.305 RESID 97 (H): N 119.932 119.932 117.018 2.914 RESID 97 (H): HA 4.555 4.555 4.694 -0.139 RESID 97 (H): CA 56.042 56.042 56.293 -0.251 RESID 97 (H): H 8.251 8.251 8.646 -0.395 RESID 98 (H): N 125.446 125.446 116.114 9.332 RESID 98 (H): HA 4.363 4.363 4.459 -0.096 RESID 98 (H): CA 57.303 57.303 55.810 1.492 RESID 98 (H): CB 30.319 30.319 29.815 0.504 RESID 98 (H): H 8.054 8.054 7.825 0.229 N HA C CA CB H RESID 4 (A): 4.513 0.291 ----- -0.543 0.959 -0.360 RESID 5 (D): 0.061 -0.164 ----- -0.138 -0.420 -0.220 RESID 6 (D): 1.437 -0.130 ----- 0.716 -0.048 -0.157 RESID 7 (T): 2.963 -0.568 ----- 1.299 -1.627 0.611 RESID 8 (A): 0.506 0.250 ----- -1.977 1.439 -0.824 RESID 9 (L): 2.737 -0.111 ----- -0.869 -0.968 -0.041 RESID 10 (P): ----- -0.134 ----- -0.986 -0.593 ----- RESID 11 (A): 4.965 -0.107 ----- -0.246 0.279 0.503 RESID 12 (A): -0.291 -0.328 ----- 0.293 -0.445 0.266 RESID 13 (T): -4.696 0.123 ----- -0.531 0.883 -0.307 RESID 14 (G): 2.869 ----- ----- 1.045 ----- 0.582 RESID 15 (A): -1.839 0.172 ----- 0.513 1.232 0.058 RESID 16 (L): -0.774 -0.177 ----- 1.067 0.150 0.033 RESID 17 (E): -0.114 -0.208 ----- 1.763 -0.107 0.246 RESID 18 (L): 0.477 0.147 ----- 0.440 0.053 0.051 RESID 19 (V): 2.189 -0.359 ----- 1.967 -0.016 0.885 RESID 20 (R): -0.650 -0.683 ----- 4.161 2.298 0.623 RESID 21 (H): -1.972 -0.422 ----- 3.500 -3.644 -0.491 RESID 22 (L): -0.269 -0.034 ----- 0.129 1.171 0.620 RESID 23 (V): 1.672 -0.322 ----- 1.199 -0.222 1.302 RESID 24 (A): -0.356 -0.178 ----- 0.677 -0.066 0.606 RESID 25 (E): -1.717 -0.288 ----- 0.753 0.899 -0.340 RESID 26 (R): 1.639 -0.114 ----- 0.759 -0.847 -0.051 RESID 27 (A): -0.191 -0.205 ----- 1.147 -0.572 0.887 RESID 28 (E): -2.002 -0.174 ----- -0.276 -0.882 -0.701 RESID 29 (L): -0.077 0.067 ----- -0.195 -0.354 0.407 RESID 30 (P): ----- -0.003 ----- -0.339 1.800 ----- RESID 31 (V): 4.241 -0.183 ----- 1.345 0.344 0.397 RESID 32 (E): -1.994 -0.639 ----- 2.486 -1.481 0.782 RESID 33 (V): -6.620 0.153 ----- -0.216 0.071 -0.237 RESID 34 (L): 1.359 -0.030 ----- -0.599 2.067 -0.683 RESID 35 (R): 0.866 0.448 ----- -1.740 1.192 0.438 RESID 36 (D): 6.267 -0.412 ----- 1.133 -0.959 0.252 RESID 37 (D): -6.728 -0.048 ----- -0.876 -0.456 -0.385 RESID 38 (S): 0.035 -0.174 ----- 3.058 0.849 -0.595 RESID 39 (R): -0.133 0.006 ----- -0.610 -0.987 2.284 RESID 40 (F): 3.231 -0.761 ----- 3.799 1.413 -0.644 RESID 41 (L): -0.828 0.089 ----- 1.844 -1.571 0.952 RESID 42 (D): -5.938 -0.220 ----- 1.683 0.245 -0.067 RESID 43 (D): -8.618 0.446 ----- -0.533 0.923 -0.995 RESID 44 (L): -2.468 0.159 ----- -1.780 -0.995 -0.639 RESID 45 (H): -0.646 0.273 ----- -0.858 -1.538 -0.495 RESID 46 (M): -2.229 -0.254 ----- 1.275 -1.136 0.345 RESID 47 (S): 2.699 -0.366 ----- -0.290 -0.180 0.149 RESID 48 (S): -0.571 -0.507 ----- 0.235 -0.858 0.177 RESID 49 (I): 1.708 0.091 ----- -0.821 0.808 -0.309 RESID 50 (T): 4.676 -0.140 ----- 0.241 0.132 -0.269 RESID 51 (V): 0.323 -0.604 ----- 1.863 0.711 -0.472 RESID 52 (G): 1.767 ----- ----- 0.947 ----- 0.480 RESID 53 (Q): 2.585 -0.169 ----- 1.438 -1.419 -0.143 RESID 54 (L): 5.111 -0.491 ----- 1.741 0.284 0.709 RESID 55 (V): -1.514 -0.133 ----- 2.116 0.300 -0.042 RESID 56 (N): 0.467 -0.004 ----- 0.743 0.308 -0.735 RESID 57 (E): 1.602 -0.093 ----- 0.727 -0.272 0.562 RESID 58 (A): 2.021 -0.364 ----- 0.305 0.146 1.240 RESID 59 (A): -2.762 -0.146 ----- 1.161 -0.088 1.005 RESID 60 (R): -1.728 0.148 ----- 0.041 -0.267 0.155 RESID 61 (A): 1.282 0.043 ----- 0.278 -0.076 0.410 RESID 62 (M): -0.352 0.099 ----- -0.398 1.802 -0.089 RESID 63 (G): 1.055 ----- ----- 0.852 ----- -0.019 RESID 64 (L): -0.285 0.012 ----- -0.931 1.320 -0.040 RESID 65 (S): 1.074 -0.112 ----- -1.019 0.354 -0.060 RESID 66 (A): -0.273 -0.359 ----- -0.464 0.424 0.241 RESID 67 (V): 0.896 -0.031 ----- -0.576 0.880 0.435 RESID 68 (A): 8.003 0.286 ----- -2.285 1.505 0.068 RESID 69 (M): 6.863 -0.395 ----- -0.382 -1.402 0.273 RESID 70 (P): ----- 0.028 ----- -1.095 -0.186 ----- RESID 71 (T): 2.853 0.323 ----- 1.358 -0.281 0.416 RESID 72 (N): 0.790 0.731 ----- -3.019 0.514 0.026 RESID 73 (F): 6.311 0.627 ----- -0.843 2.240 0.124 RESID 74 (A): -0.830 -0.065 ----- -0.233 0.145 0.094 RESID 75 (T): -9.334 0.094 ----- -1.200 2.914 -0.503 RESID 76 (A): -3.691 -0.207 ----- 2.145 -1.719 -0.333 RESID 77 (T): -2.485 0.318 ----- -0.956 1.328 -0.661 RESID 78 (V): 2.076 -0.569 ----- 0.947 0.451 -0.666 RESID 79 (R): -2.214 -0.225 ----- 0.594 0.259 0.727 RESID 80 (E): -2.076 -0.013 ----- -0.057 0.661 -0.230 RESID 81 (M): 0.628 0.013 ----- 0.069 0.265 0.070 RESID 82 (A): -1.658 -0.260 ----- 1.417 0.176 0.458 RESID 83 (E): -3.212 0.149 ----- -0.143 0.326 0.408 RESID 84 (A): 1.500 0.241 ----- -0.247 -0.020 0.100 RESID 85 (L): 0.456 0.036 ----- 0.453 0.100 0.011 RESID 86 (E): -1.528 -0.173 ----- 0.369 0.592 -0.272 RESID 87 (A): -1.128 -0.033 ----- 0.120 -0.696 -0.163 RESID 88 (R): -1.054 0.102 ----- -1.179 -0.115 -0.672 RESID 89 (E): 5.025 -0.158 ----- 0.905 0.751 0.444 RESID 90 (R): -0.833 -0.044 ----- -0.322 -0.519 0.499 RESID 91 (E): 0.129 -0.157 ----- -0.199 -1.646 -0.155 RESID 92 (A): -2.473 -0.323 ----- 1.701 -0.959 -0.224 RESID 93 (P): ----- -0.000 ----- -0.023 -0.183 ----- RESID 94 (H): 3.876 0.020 ----- 0.701 -0.453 0.607 RESID 95 (L): 2.408 -0.277 ----- 0.850 -0.405 0.039 RESID 96 (E): 2.413 -0.337 ----- 0.767 -0.597 -0.305 RESID 97 (H): 2.914 -0.139 ----- -0.251 ----- -0.395 RESID 98 (H): 9.332 -0.096 ----- 1.492 0.504 0.229 DATA CS_STAT_INFO N RMS: 3.238 ppm Count: 91 Average Difference: -0.371 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 99 Average Difference: 0.062 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 96 Average Difference: -0.358 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 91 Average Difference: -0.068 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 91 Average Difference: -0.091 +/- 0.541 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.355 -0.034 RESID 3 (R): CA 56.560 56.560 56.821 -0.261 RESID 4 (A): N 125.797 125.797 124.056 1.741 RESID 4 (A): HA 4.283 4.283 4.406 -0.123 RESID 4 (A): CA 52.900 52.900 52.019 0.881 RESID 4 (A): CB 19.411 19.411 19.627 -0.216 RESID 4 (A): H 8.563 8.563 8.134 0.429 RESID 5 (D): N 118.416 118.416 121.228 -2.812 RESID 5 (D): HA 4.584 4.584 4.775 -0.191 RESID 5 (D): CA 54.337 54.337 53.859 0.478 RESID 5 (D): CB 41.186 41.186 42.762 -1.576 RESID 5 (D): H 8.208 8.208 7.985 0.223 RESID 6 (D): N 120.632 120.632 122.737 -2.105 RESID 6 (D): HA 4.578 4.578 4.495 0.083 RESID 6 (D): CA 54.589 54.589 54.094 0.494 RESID 6 (D): CB 41.239 41.239 41.771 -0.532 RESID 6 (D): H 8.140 8.140 8.420 -0.280 RESID 7 (T): N 113.693 113.693 109.104 4.589 RESID 7 (T): HA 4.245 4.245 4.262 -0.017 RESID 7 (T): CA 62.392 62.392 63.665 -1.273 RESID 7 (T): CB 69.721 69.721 69.109 0.612 RESID 7 (T): H 8.045 8.045 8.293 -0.248 RESID 8 (A): N 126.414 126.414 125.999 0.415 RESID 8 (A): HA 4.314 4.314 4.210 0.104 RESID 8 (A): CA 52.253 52.253 54.215 -1.962 RESID 8 (A): CB 19.464 19.464 19.136 0.328 RESID 8 (A): H 8.139 8.139 7.928 0.211 RESID 9 (L): N 122.921 122.921 116.939 5.982 RESID 9 (L): HA 4.559 4.559 4.670 -0.111 RESID 9 (L): CA 53.088 53.088 54.311 -1.223 RESID 9 (L): CB 41.929 41.929 44.019 -2.090 RESID 9 (L): H 8.113 8.113 7.856 0.257 RESID 10 (P): HA 4.367 4.367 4.419 -0.052 RESID 10 (P): CA 63.373 63.373 63.792 -0.419 RESID 10 (P): CB 31.975 31.975 32.395 -0.420 RESID 11 (A): N 124.349 124.349 119.595 4.754 RESID 11 (A): HA 4.262 4.262 4.337 -0.075 RESID 11 (A): CA 52.496 52.496 51.361 1.135 RESID 11 (A): CB 19.424 19.424 19.937 -0.513 RESID 11 (A): H 8.317 8.317 7.460 0.857 RESID 12 (A): N 123.291 123.291 121.587 1.704 RESID 12 (A): HA 4.380 4.380 4.749 -0.369 RESID 12 (A): CA 52.461 52.461 52.021 0.440 RESID 12 (A): CB 19.557 19.557 19.858 -0.301 RESID 12 (A): H 8.287 8.287 8.350 -0.063 RESID 13 (T): N 112.758 112.758 113.016 -0.258 RESID 13 (T): HA 4.350 4.350 4.426 -0.076 RESID 13 (T): CA 62.074 62.074 62.368 -0.294 RESID 13 (T): CB 70.070 70.070 70.161 -0.091 RESID 13 (T): H 8.074 8.074 8.592 -0.518 RESID 14 (G): N 110.774 110.774 109.220 1.554 RESID 14 (G): CA 45.692 45.692 45.020 0.672 RESID 14 (G): H 8.405 8.405 7.633 0.772 RESID 15 (A): N 124.127 124.127 124.324 -0.197 RESID 15 (A): HA 4.137 4.137 4.272 -0.135 RESID 15 (A): CA 55.368 55.368 54.324 1.044 RESID 15 (A): CB 20.100 20.100 19.064 1.036 RESID 15 (A): H 8.866 8.866 8.399 0.467 RESID 16 (L): N 118.013 118.013 119.342 -1.329 RESID 16 (L): HA 3.870 3.870 4.001 -0.131 RESID 16 (L): CA 58.820 58.820 58.069 0.751 RESID 16 (L): CB 41.332 41.332 41.370 -0.038 RESID 16 (L): H 8.414 8.414 8.650 -0.236 RESID 17 (E): N 117.730 117.730 115.635 2.095 RESID 17 (E): HA 3.978 3.978 4.157 -0.178 RESID 17 (E): CA 59.909 59.909 57.737 2.172 RESID 17 (E): CB 29.212 29.212 28.667 0.545 RESID 17 (E): H 8.088 8.088 7.900 0.188 RESID 18 (L): N 121.355 121.355 121.230 0.125 RESID 18 (L): HA 4.165 4.165 4.048 0.117 RESID 18 (L): CA 58.469 58.469 57.730 0.739 RESID 18 (L): CB 42.459 42.459 42.220 0.239 RESID 18 (L): H 7.767 7.767 7.417 0.350 RESID 19 (V): N 118.522 118.522 116.867 1.655 RESID 19 (V): HA 3.424 3.424 3.758 -0.334 RESID 19 (V): CA 67.958 67.958 65.971 1.987 RESID 19 (V): CB 31.922 31.922 31.970 -0.048 RESID 19 (V): H 8.661 8.661 7.595 1.066 RESID 20 (R): N 117.959 117.959 117.946 0.013 RESID 20 (R): HA 3.576 3.576 4.268 -0.692 RESID 20 (R): CA 60.994 60.994 57.025 3.969 RESID 20 (R): CB 30.703 30.703 28.104 2.599 RESID 20 (R): H 8.705 8.705 8.381 0.324 RESID 21 (H): N 115.245 115.245 116.840 -1.595 RESID 21 (H): HA 4.144 4.144 4.557 -0.413 RESID 21 (H): CA 60.536 60.536 57.126 3.410 RESID 21 (H): CB 29.099 29.099 32.449 -3.350 RESID 21 (H): H 7.811 7.811 8.415 -0.604 RESID 22 (L): N 119.884 119.884 120.730 -0.846 RESID 22 (L): HA 4.078 4.078 4.172 -0.094 RESID 22 (L): CA 58.164 58.164 58.185 -0.021 RESID 22 (L): CB 42.889 42.889 41.965 0.924 RESID 22 (L): H 8.301 8.301 7.693 0.608 RESID 23 (V): N 119.391 119.391 119.093 0.298 RESID 23 (V): HA 3.429 3.429 3.678 -0.249 RESID 23 (V): CA 67.179 67.179 67.160 0.019 RESID 23 (V): CB 31.366 31.366 31.500 -0.134 RESID 23 (V): H 8.897 8.897 7.503 1.394 RESID 24 (A): N 121.610 121.610 122.252 -0.642 RESID 24 (A): HA 3.851 3.851 3.997 -0.146 RESID 24 (A): CA 55.944 55.944 55.161 0.783 RESID 24 (A): CB 18.042 18.042 18.321 -0.279 RESID 24 (A): H 8.276 8.276 7.940 0.336 RESID 25 (E): N 114.822 114.822 116.533 -1.711 RESID 25 (E): HA 4.042 4.042 4.259 -0.217 RESID 25 (E): CA 59.255 59.255 58.592 0.663 RESID 25 (E): CB 29.951 29.951 29.004 0.947 RESID 25 (E): H 7.693 7.693 8.056 -0.363 RESID 26 (R): N 118.510 118.510 117.080 1.430 RESID 26 (R): HA 4.252 4.252 4.299 -0.047 RESID 26 (R): CA 57.090 57.090 56.758 0.332 RESID 26 (R): CB 30.080 30.080 30.709 -0.628 RESID 26 (R): H 7.783 7.783 7.778 0.005 RESID 27 (A): N 120.375 120.375 120.326 0.049 RESID 27 (A): HA 4.342 4.342 4.502 -0.160 RESID 27 (A): CA 52.134 52.134 51.206 0.928 RESID 27 (A): CB 19.283 19.283 19.652 -0.369 RESID 27 (A): H 8.638 8.638 7.785 0.853 RESID 28 (E): N 115.494 115.494 117.812 -2.318 RESID 28 (E): HA 3.873 3.873 4.038 -0.165 RESID 28 (E): CA 56.940 56.940 57.218 -0.278 RESID 28 (E): CB 27.058 27.058 27.938 -0.880 RESID 28 (E): H 7.734 7.734 8.265 -0.531 RESID 29 (L): N 119.978 119.978 120.294 -0.316 RESID 29 (L): HA 4.898 4.898 4.891 0.007 RESID 29 (L): CA 51.498 51.498 51.701 -0.203 RESID 29 (L): CB 45.348 45.348 45.568 -0.220 RESID 29 (L): H 8.075 8.075 7.623 0.452 RESID 30 (P): HA 4.461 4.461 4.422 0.039 RESID 30 (P): CA 62.524 62.524 63.528 -1.004 RESID 30 (P): CB 32.015 32.015 31.592 0.423 RESID 31 (V): N 123.773 123.773 119.267 4.506 RESID 31 (V): HA 3.540 3.540 3.861 -0.321 RESID 31 (V): CA 65.493 65.493 64.474 1.019 RESID 31 (V): CB 31.865 31.865 31.679 0.186 RESID 31 (V): H 8.432 8.432 7.856 0.576 RESID 32 (E): N 117.215 117.215 119.226 -2.011 RESID 32 (E): HA 4.053 4.053 4.608 -0.555 RESID 32 (E): CA 59.131 59.131 56.468 2.663 RESID 32 (E): CB 28.781 28.781 30.232 -1.451 RESID 32 (E): H 8.971 8.971 8.196 0.775 RESID 33 (V): N 113.611 113.611 116.552 -2.941 RESID 33 (V): HA 4.214 4.214 4.138 0.076 RESID 33 (V): CA 61.795 61.795 62.362 -0.567 RESID 33 (V): CB 32.094 32.094 31.569 0.525 RESID 33 (V): H 7.470 7.470 7.525 -0.055 RESID 34 (L): N 123.533 123.533 120.877 2.656 RESID 34 (L): HA 4.114 4.114 4.193 -0.079 RESID 34 (L): CA 54.877 54.877 55.560 -0.683 RESID 34 (L): CB 42.590 42.590 42.196 0.394 RESID 34 (L): H 7.300 7.300 7.793 -0.493 RESID 35 (R): N 125.820 125.820 126.240 -0.420 RESID 35 (R): HA 4.578 4.578 4.236 0.342 RESID 35 (R): CA 54.619 54.619 56.360 -1.741 RESID 35 (R): CB 31.909 31.909 30.996 0.913 RESID 35 (R): H 8.415 8.415 8.346 0.069 RESID 36 (D): N 123.211 123.211 116.913 6.298 RESID 36 (D): HA 4.156 4.156 4.619 -0.463 RESID 36 (D): CA 57.258 57.258 55.679 1.579 RESID 36 (D): CB 40.400 40.400 41.640 -1.240 RESID 36 (D): H 8.880 8.880 8.516 0.364 RESID 37 (D): N 112.390 112.390 118.370 -5.980 RESID 37 (D): HA 4.614 4.614 4.712 -0.098 RESID 37 (D): CA 52.651 52.651 53.602 -0.952 RESID 37 (D): CB 40.100 40.100 41.015 -0.915 RESID 37 (D): H 7.800 7.800 8.154 -0.354 RESID 38 (S): N 116.534 116.534 116.322 0.212 RESID 38 (S): HA 4.147 4.147 4.267 -0.120 RESID 38 (S): CA 61.186 61.186 58.274 2.912 RESID 38 (S): CB 63.946 63.946 63.251 0.695 RESID 38 (S): H 7.376 7.376 7.933 -0.557 RESID 39 (R): N 124.337 124.337 126.283 -1.946 RESID 39 (R): HA 4.521 4.521 4.430 0.091 RESID 39 (R): CA 55.049 55.049 54.944 0.105 RESID 39 (R): CB 30.723 30.723 31.249 -0.526 RESID 39 (R): H 10.095 10.095 8.237 1.858 RESID 40 (F): N 122.834 122.834 119.222 3.612 RESID 40 (F): HA 3.916 3.916 4.678 -0.762 RESID 40 (F): CA 62.869 62.869 58.761 4.108 RESID 40 (F): CB 39.662 39.662 38.083 1.579 RESID 40 (F): H 7.498 7.498 8.283 -0.785 RESID 41 (L): N 117.682 117.682 118.004 -0.322 RESID 41 (L): HA 4.519 4.519 4.175 0.344 RESID 41 (L): CA 58.111 58.111 55.946 2.165 RESID 41 (L): CB 41.087 41.087 42.557 -1.470 RESID 41 (L): H 8.619 8.619 7.678 0.941 RESID 42 (D): N 114.800 114.800 120.422 -5.622 RESID 42 (D): HA 4.185 4.185 4.383 -0.198 RESID 42 (D): CA 57.713 57.713 55.832 1.881 RESID 42 (D): CB 41.206 41.206 41.024 0.182 RESID 42 (D): H 8.239 8.239 8.354 -0.115 RESID 43 (D): N 111.125 111.125 120.091 -8.966 RESID 43 (D): HA 4.915 4.915 4.568 0.347 RESID 43 (D): CA 56.105 56.105 55.838 0.267 RESID 43 (D): CB 41.703 41.703 40.841 0.862 RESID 43 (D): H 7.355 7.355 8.252 -0.897 RESID 44 (L): N 114.924 114.924 118.336 -3.412 RESID 44 (L): HA 4.273 4.273 4.120 0.153 RESID 44 (L): CA 54.480 54.480 56.446 -1.966 RESID 44 (L): CB 41.671 41.671 42.414 -0.743 RESID 44 (L): H 7.172 7.172 7.578 -0.406 RESID 45 (H): N 114.429 114.429 115.667 -1.238 RESID 45 (H): HA 4.581 4.581 4.324 0.258 RESID 45 (H): CA 56.189 56.189 56.243 -0.055 RESID 45 (H): CB 26.073 26.073 28.742 -2.670 RESID 45 (H): H 7.308 7.308 7.906 -0.598 RESID 46 (M): N 118.597 118.597 123.289 -4.692 RESID 46 (M): HA 4.614 4.614 4.814 -0.200 RESID 46 (M): CA 55.646 55.646 54.325 1.321 RESID 46 (M): CB 35.501 35.501 35.943 -0.442 RESID 46 (M): H 8.618 8.618 8.073 0.545 RESID 47 (S): N 116.110 116.110 119.728 -3.618 RESID 47 (S): HA 4.559 4.559 4.509 0.050 RESID 47 (S): CA 56.696 56.696 58.625 -1.929 RESID 47 (S): CB 65.888 65.888 63.870 2.018 RESID 47 (S): H 8.446 8.446 9.041 -0.595 RESID 48 (S): N 116.756 116.756 118.928 -2.172 RESID 48 (S): HA 3.701 3.701 4.126 -0.425 RESID 48 (S): CA 62.260 62.260 62.203 0.057 RESID 48 (S): CB 62.289 62.289 63.024 -0.735 RESID 48 (S): H 8.948 8.948 8.854 0.094 RESID 49 (I): N 122.227 122.227 119.961 2.266 RESID 49 (I): HA 3.806 3.806 3.790 0.016 RESID 49 (I): CA 64.215 64.215 64.692 -0.477 RESID 49 (I): CB 38.059 38.059 36.512 1.547 RESID 49 (I): H 7.595 7.595 8.172 -0.577 RESID 50 (T): N 120.233 120.233 116.859 3.374 RESID 50 (T): HA 3.878 3.878 4.024 -0.146 RESID 50 (T): CA 66.427 66.427 66.195 0.232 RESID 50 (T): CB 68.223 68.223 68.255 -0.032 RESID 50 (T): H 7.539 7.539 7.448 0.091 RESID 51 (V): N 121.320 121.320 121.370 -0.050 RESID 51 (V): HA 3.090 3.090 3.535 -0.445 RESID 51 (V): CA 67.440 67.440 66.232 1.208 RESID 51 (V): CB 31.087 31.087 30.674 0.413 RESID 51 (V): H 8.178 8.178 8.492 -0.314 RESID 52 (G): N 105.968 105.968 106.061 -0.093 RESID 52 (G): CA 47.339 47.339 47.078 0.261 RESID 52 (G): H 8.004 8.004 7.793 0.211 RESID 53 (Q): N 120.486 120.486 120.101 0.385 RESID 53 (Q): HA 4.086 4.086 3.971 0.115 RESID 53 (Q): CA 58.919 58.919 58.735 0.184 RESID 53 (Q): CB 27.867 27.867 28.527 -0.660 RESID 53 (Q): H 7.675 7.675 7.795 -0.120 RESID 54 (L): N 121.901 121.901 114.640 7.261 RESID 54 (L): HA 4.049 4.049 4.507 -0.458 RESID 54 (L): CA 58.661 58.661 56.596 2.065 RESID 54 (L): CB 42.426 42.426 42.173 0.253 RESID 54 (L): H 8.038 8.038 7.510 0.528 RESID 55 (V): N 119.226 119.226 120.444 -1.218 RESID 55 (V): HA 3.543 3.543 3.698 -0.155 RESID 55 (V): CA 66.871 66.871 64.429 2.442 RESID 55 (V): CB 31.392 31.392 30.753 0.639 RESID 55 (V): H 8.375 8.375 7.958 0.417 RESID 56 (N): N 117.987 117.987 117.252 0.735 RESID 56 (N): HA 4.473 4.473 4.433 0.040 RESID 56 (N): CA 56.557 56.557 56.149 0.408 RESID 56 (N): CB 38.509 38.509 38.827 -0.318 RESID 56 (N): H 7.521 7.521 8.454 -0.933 RESID 57 (E): N 121.765 121.765 119.499 2.266 RESID 57 (E): HA 4.070 4.070 4.280 -0.210 RESID 57 (E): CA 59.496 59.496 58.627 0.869 RESID 57 (E): CB 29.395 29.395 29.207 0.188 RESID 57 (E): H 8.225 8.225 7.487 0.738 RESID 58 (A): N 123.779 123.779 122.790 0.989 RESID 58 (A): HA 3.874 3.874 4.169 -0.295 RESID 58 (A): CA 55.227 55.227 54.936 0.291 RESID 58 (A): CB 18.388 18.388 18.085 0.302 RESID 58 (A): H 8.659 8.659 7.559 1.100 RESID 59 (A): N 118.656 118.656 120.684 -2.028 RESID 59 (A): HA 3.819 3.819 3.924 -0.105 RESID 59 (A): CA 55.871 55.871 55.016 0.855 RESID 59 (A): CB 18.152 18.152 18.275 -0.123 RESID 59 (A): H 8.537 8.537 7.695 0.842 RESID 60 (R): N 117.701 117.701 119.008 -1.307 RESID 60 (R): HA 4.096 4.096 3.946 0.150 RESID 60 (R): CA 59.609 59.609 59.470 0.139 RESID 60 (R): CB 29.974 29.974 30.309 -0.335 RESID 60 (R): H 7.923 7.923 7.670 0.253 RESID 61 (A): N 123.271 123.271 121.674 1.597 RESID 61 (A): HA 4.137 4.137 4.123 0.014 RESID 61 (A): CA 54.912 54.912 54.541 0.371 RESID 61 (A): CB 18.304 18.304 18.484 -0.180 RESID 61 (A): H 8.044 8.044 7.620 0.424 RESID 62 (M): N 114.725 114.725 115.702 -0.977 RESID 62 (M): HA 4.297 4.297 4.201 0.096 RESID 62 (M): CA 56.392 56.392 56.862 -0.471 RESID 62 (M): CB 34.827 34.827 32.872 1.955 RESID 62 (M): H 7.710 7.710 8.011 -0.301 RESID 63 (G): N 108.268 108.268 106.349 1.919 RESID 63 (G): CA 46.079 46.079 45.034 1.045 RESID 63 (G): H 7.846 7.846 7.735 0.111 RESID 64 (L): N 119.547 119.547 119.756 -0.209 RESID 64 (L): HA 4.526 4.526 4.451 0.075 RESID 64 (L): CA 53.605 53.605 54.760 -1.155 RESID 64 (L): CB 43.784 43.784 42.202 1.583 RESID 64 (L): H 8.183 8.183 8.038 0.145 RESID 65 (S): N 115.418 115.418 113.281 2.137 RESID 65 (S): HA 4.328 4.328 4.491 -0.163 RESID 65 (S): CA 58.319 58.319 58.175 0.144 RESID 65 (S): CB 64.181 64.181 63.619 0.562 RESID 65 (S): H 8.302 8.302 8.122 0.180 RESID 66 (A): N 124.266 124.266 123.587 0.679 RESID 66 (A): HA 4.212 4.212 4.656 -0.444 RESID 66 (A): CA 52.624 52.624 52.699 -0.075 RESID 66 (A): CB 19.309 19.309 19.219 0.090 RESID 66 (A): H 8.262 8.262 8.123 0.139 RESID 67 (V): N 118.373 118.373 118.577 -0.204 RESID 67 (V): HA 4.049 4.049 4.097 -0.048 RESID 67 (V): CA 62.010 62.010 63.578 -1.568 RESID 67 (V): CB 33.495 33.495 32.229 1.266 RESID 67 (V): H 7.949 7.949 7.515 0.434 RESID 68 (A): N 127.696 127.696 119.875 7.821 RESID 68 (A): HA 4.308 4.308 4.032 0.276 RESID 68 (A): CA 52.070 52.070 54.362 -2.292 RESID 68 (A): CB 19.220 19.220 17.730 1.490 RESID 68 (A): H 8.319 8.319 8.234 0.085 RESID 69 (M): N 120.285 120.285 114.041 6.244 RESID 69 (M): HA 4.664 4.664 5.000 -0.336 RESID 69 (M): CA 53.004 53.004 53.348 -0.344 RESID 69 (M): CB 32.678 32.678 33.938 -1.260 RESID 69 (M): H 8.224 8.224 7.994 0.231 RESID 70 (P): HA 4.446 4.446 4.434 0.012 RESID 70 (P): CA 63.452 63.452 64.548 -1.096 RESID 70 (P): CB 32.012 32.012 32.222 -0.210 RESID 71 (T): N 112.663 112.663 110.262 2.401 RESID 71 (T): HA 4.074 4.074 3.746 0.328 RESID 71 (T): CA 62.869 62.869 61.008 1.861 RESID 71 (T): CB 69.516 69.516 70.002 -0.486 RESID 71 (T): H 7.957 7.957 7.590 0.367 RESID 72 (N): N 120.054 120.054 119.084 0.970 RESID 72 (N): HA 4.695 4.695 3.919 0.776 RESID 72 (N): CA 52.856 52.856 56.126 -3.270 RESID 72 (N): CB 38.165 38.165 37.548 0.617 RESID 72 (N): H 8.227 8.227 8.227 0.000 RESID 73 (F): N 121.570 121.570 115.204 6.366 RESID 73 (F): HA 4.342 4.342 3.746 0.596 RESID 73 (F): CA 59.609 59.609 60.404 -0.795 RESID 73 (F): CB 39.000 39.000 36.760 2.240 RESID 73 (F): H 8.331 8.331 8.276 0.055 RESID 74 (A): N 121.047 121.047 122.040 -0.993 RESID 74 (A): HA 4.074 4.074 4.160 -0.086 RESID 74 (A): CA 54.705 54.705 54.881 -0.176 RESID 74 (A): CB 19.159 19.159 19.023 0.137 RESID 74 (A): H 8.163 8.163 8.037 0.126 RESID 75 (T): N 104.824 104.824 113.430 -8.606 RESID 75 (T): HA 4.475 4.475 4.356 0.119 RESID 75 (T): CA 60.669 60.669 61.786 -1.117 RESID 75 (T): CB 69.543 69.543 66.765 2.778 RESID 75 (T): H 7.581 7.581 8.283 -0.702 RESID 76 (A): N 124.548 124.548 125.650 -1.102 RESID 76 (A): HA 4.714 4.714 4.811 -0.097 RESID 76 (A): CA 52.929 52.929 50.796 2.133 RESID 76 (A): CB 20.661 20.661 21.797 -1.136 RESID 76 (A): H 7.689 7.689 8.020 -0.331 RESID 77 (T): N 108.654 108.654 111.142 -2.488 RESID 77 (T): HA 5.017 5.017 4.686 0.331 RESID 77 (T): CA 58.847 58.847 59.804 -0.957 RESID 77 (T): CB 73.369 73.369 71.796 1.573 RESID 77 (T): H 7.495 7.495 8.191 -0.696 RESID 78 (V): N 120.107 120.107 117.559 2.548 RESID 78 (V): HA 3.418 3.418 4.025 -0.607 RESID 78 (V): CA 67.446 67.446 66.540 0.906 RESID 78 (V): CB 31.949 31.949 31.524 0.425 RESID 78 (V): H 7.373 7.373 8.177 -0.804 RESID 79 (R): N 117.131 117.131 118.882 -1.751 RESID 79 (R): HA 3.877 3.877 4.128 -0.251 RESID 79 (R): CA 59.566 59.566 58.404 1.162 RESID 79 (R): CB 30.174 30.174 29.584 0.590 RESID 79 (R): H 8.518 8.518 7.857 0.661 RESID 80 (E): N 118.542 118.542 120.739 -2.197 RESID 80 (E): HA 4.033 4.033 4.086 -0.053 RESID 80 (E): CA 59.427 59.427 59.778 -0.351 RESID 80 (E): CB 30.206 30.206 29.569 0.637 RESID 80 (E): H 7.847 7.847 8.062 -0.215 RESID 81 (M): N 119.630 119.630 119.133 0.497 RESID 81 (M): HA 4.158 4.158 4.138 0.020 RESID 81 (M): CA 59.025 59.025 59.066 -0.041 RESID 81 (M): CB 32.916 32.916 32.647 0.269 RESID 81 (M): H 8.211 8.211 8.254 -0.043 RESID 82 (A): N 120.463 120.463 121.334 -0.871 RESID 82 (A): HA 3.911 3.911 4.189 -0.278 RESID 82 (A): CA 56.004 56.004 54.485 1.519 RESID 82 (A): CB 18.430 18.430 18.353 0.077 RESID 82 (A): H 7.978 7.978 7.583 0.395 RESID 83 (E): N 116.663 116.663 119.717 -3.054 RESID 83 (E): HA 4.034 4.034 3.911 0.123 RESID 83 (E): CA 59.476 59.476 59.610 -0.134 RESID 83 (E): CB 29.470 29.470 29.740 -0.270 RESID 83 (E): H 8.608 8.608 8.022 0.586 RESID 84 (A): N 122.742 122.742 121.516 1.226 RESID 84 (A): HA 4.241 4.241 4.016 0.225 RESID 84 (A): CA 54.970 54.970 55.255 -0.285 RESID 84 (A): CB 18.150 18.150 18.107 0.043 RESID 84 (A): H 7.918 7.918 7.861 0.057 RESID 85 (L): N 119.158 119.158 118.503 0.655 RESID 85 (L): HA 3.945 3.945 3.897 0.048 RESID 85 (L): CA 57.849 57.849 57.287 0.562 RESID 85 (L): CB 41.884 41.884 41.458 0.426 RESID 85 (L): H 7.692 7.692 7.862 -0.170 RESID 86 (E): N 118.441 118.441 119.398 -0.957 RESID 86 (E): HA 4.053 4.053 4.098 -0.045 RESID 86 (E): CA 59.131 59.131 58.856 0.275 RESID 86 (E): CB 29.868 29.868 29.424 0.444 RESID 86 (E): H 8.152 8.152 8.278 -0.126 RESID 87 (A): N 120.690 120.690 120.252 0.438 RESID 87 (A): HA 4.139 4.139 4.579 -0.440 RESID 87 (A): CA 54.506 54.506 52.757 1.749 RESID 87 (A): CB 18.435 18.435 19.776 -1.341 RESID 87 (A): H 7.899 7.899 7.917 -0.018 RESID 88 (R): N 117.642 117.642 119.936 -2.294 RESID 88 (R): HA 4.204 4.204 3.963 0.241 RESID 88 (R): CA 57.435 57.435 59.512 -2.077 RESID 88 (R): CB 30.106 30.106 30.003 0.103 RESID 88 (R): H 7.593 7.593 8.445 -0.852 RESID 89 (E): N 121.080 121.080 116.956 4.124 RESID 89 (E): HA 4.047 4.047 4.085 -0.038 RESID 89 (E): CA 58.858 58.858 58.475 0.383 RESID 89 (E): CB 29.912 29.912 29.522 0.390 RESID 89 (E): H 8.222 8.222 7.508 0.714 RESID 90 (R): N 117.834 117.834 118.201 -0.367 RESID 90 (R): HA 4.212 4.212 4.135 0.077 RESID 90 (R): CA 57.409 57.409 58.299 -0.890 RESID 90 (R): CB 30.906 30.906 29.869 1.037 RESID 90 (R): H 7.924 7.924 8.039 -0.115 RESID 91 (E): N 118.786 118.786 116.707 2.079 RESID 91 (E): HA 4.254 4.254 4.369 -0.115 RESID 91 (E): CA 56.693 56.693 56.828 -0.135 RESID 91 (E): CB 30.416 30.416 31.370 -0.954 RESID 91 (E): H 7.749 7.749 7.644 0.105 RESID 92 (A): N 125.247 125.247 124.278 0.969 RESID 92 (A): HA 4.551 4.551 4.351 0.200 RESID 92 (A): CA 51.073 51.073 50.795 0.278 RESID 92 (A): CB 18.443 18.443 18.377 0.066 RESID 92 (A): H 7.888 7.888 7.453 0.435 RESID 93 (P): HA 4.383 4.383 4.223 0.160 RESID 93 (P): CA 63.744 63.744 62.366 1.378 RESID 93 (P): CB 32.122 32.122 32.277 -0.155 RESID 94 (H): N 118.597 118.597 118.633 -0.036 RESID 94 (H): HA 4.639 4.639 4.663 -0.024 RESID 94 (H): CA 56.044 56.044 55.728 0.316 RESID 94 (H): CB 29.789 29.789 30.382 -0.593 RESID 94 (H): H 8.392 8.392 8.281 0.111 RESID 95 (L): N 123.443 123.443 125.397 -1.954 RESID 95 (L): HA 4.287 4.287 4.167 0.120 RESID 95 (L): CA 55.233 55.233 55.956 -0.723 RESID 95 (L): CB 42.710 42.710 42.733 -0.023 RESID 95 (L): H 8.061 8.061 8.644 -0.583 RESID 96 (E): N 121.295 121.295 117.636 3.659 RESID 96 (E): HA 4.176 4.176 4.264 -0.088 RESID 96 (E): CA 56.706 56.706 56.834 -0.128 RESID 96 (E): CB 30.319 30.319 30.613 -0.294 RESID 96 (E): H 8.346 8.346 7.974 0.372 RESID 97 (H): N 119.932 119.932 123.280 -3.348 RESID 97 (H): HA 4.555 4.555 4.770 -0.215 RESID 97 (H): CA 56.042 56.042 56.228 -0.186 RESID 97 (H): H 8.251 8.251 8.856 -0.605 RESID 98 (H): N 125.446 125.446 125.331 0.115 RESID 98 (H): HA 4.363 4.363 4.812 -0.449 RESID 98 (H): CA 57.303 57.303 56.114 1.189 RESID 98 (H): CB 30.319 30.319 31.550 -1.231 RESID 98 (H): H 8.054 8.054 8.800 -0.746 N HA C CA CB H RESID 4 (A): 1.741 -0.123 ----- 0.881 -0.216 0.429 RESID 5 (D): -2.812 -0.191 ----- 0.478 -1.576 0.223 RESID 6 (D): -2.105 0.083 ----- 0.494 -0.532 -0.280 RESID 7 (T): 4.589 -0.017 ----- -1.273 0.612 -0.248 RESID 8 (A): 0.415 0.104 ----- -1.962 0.328 0.211 RESID 9 (L): 5.982 -0.111 ----- -1.223 -2.090 0.257 RESID 10 (P): ----- -0.052 ----- -0.419 -0.420 ----- RESID 11 (A): 4.754 -0.075 ----- 1.135 -0.513 0.857 RESID 12 (A): 1.704 -0.369 ----- 0.440 -0.301 -0.063 RESID 13 (T): -0.258 -0.076 ----- -0.294 -0.091 -0.518 RESID 14 (G): 1.554 ----- ----- 0.672 ----- 0.772 RESID 15 (A): -0.197 -0.135 ----- 1.044 1.036 0.467 RESID 16 (L): -1.329 -0.131 ----- 0.751 -0.038 -0.236 RESID 17 (E): 2.095 -0.178 ----- 2.172 0.545 0.188 RESID 18 (L): 0.125 0.117 ----- 0.739 0.239 0.350 RESID 19 (V): 1.655 -0.334 ----- 1.987 -0.048 1.066 RESID 20 (R): 0.013 -0.692 ----- 3.969 2.599 0.324 RESID 21 (H): -1.595 -0.413 ----- 3.410 -3.350 -0.604 RESID 22 (L): -0.846 -0.094 ----- -0.021 0.924 0.608 RESID 23 (V): 0.298 -0.249 ----- 0.019 -0.134 1.394 RESID 24 (A): -0.642 -0.146 ----- 0.783 -0.279 0.336 RESID 25 (E): -1.711 -0.217 ----- 0.663 0.947 -0.363 RESID 26 (R): 1.430 -0.047 ----- 0.332 -0.628 0.005 RESID 27 (A): 0.049 -0.160 ----- 0.928 -0.369 0.853 RESID 28 (E): -2.318 -0.165 ----- -0.278 -0.880 -0.531 RESID 29 (L): -0.316 0.007 ----- -0.203 -0.220 0.452 RESID 30 (P): ----- 0.039 ----- -1.004 0.423 ----- RESID 31 (V): 4.506 -0.321 ----- 1.019 0.186 0.576 RESID 32 (E): -2.011 -0.555 ----- 2.663 -1.451 0.775 RESID 33 (V): -2.941 0.076 ----- -0.567 0.525 -0.055 RESID 34 (L): 2.656 -0.079 ----- -0.683 0.394 -0.493 RESID 35 (R): -0.420 0.342 ----- -1.741 0.913 0.069 RESID 36 (D): 6.298 -0.463 ----- 1.579 -1.240 0.364 RESID 37 (D): -5.980 -0.098 ----- -0.952 -0.915 -0.354 RESID 38 (S): 0.212 -0.120 ----- 2.912 0.695 -0.557 RESID 39 (R): -1.946 0.091 ----- 0.105 -0.526 1.858 RESID 40 (F): 3.612 -0.762 ----- 4.108 1.579 -0.785 RESID 41 (L): -0.322 0.344 ----- 2.165 -1.470 0.941 RESID 42 (D): -5.622 -0.198 ----- 1.881 0.182 -0.115 RESID 43 (D): -8.966 0.347 ----- 0.267 0.862 -0.897 RESID 44 (L): -3.412 0.153 ----- -1.966 -0.743 -0.406 RESID 45 (H): -1.238 0.258 ----- -0.055 -2.670 -0.598 RESID 46 (M): -4.692 -0.200 ----- 1.321 -0.442 0.545 RESID 47 (S): -3.618 0.050 ----- -1.929 2.018 -0.595 RESID 48 (S): -2.172 -0.425 ----- 0.057 -0.735 0.094 RESID 49 (I): 2.266 0.016 ----- -0.477 1.547 -0.577 RESID 50 (T): 3.374 -0.146 ----- 0.232 -0.032 0.091 RESID 51 (V): -0.050 -0.445 ----- 1.208 0.413 -0.314 RESID 52 (G): -0.093 ----- ----- 0.261 ----- 0.211 RESID 53 (Q): 0.385 0.115 ----- 0.184 -0.660 -0.120 RESID 54 (L): 7.261 -0.458 ----- 2.065 0.253 0.528 RESID 55 (V): -1.218 -0.155 ----- 2.442 0.639 0.417 RESID 56 (N): 0.735 0.040 ----- 0.408 -0.318 -0.933 RESID 57 (E): 2.266 -0.210 ----- 0.869 0.188 0.738 RESID 58 (A): 0.989 -0.295 ----- 0.291 0.302 1.100 RESID 59 (A): -2.028 -0.105 ----- 0.855 -0.123 0.842 RESID 60 (R): -1.307 0.150 ----- 0.139 -0.335 0.253 RESID 61 (A): 1.597 0.014 ----- 0.371 -0.180 0.424 RESID 62 (M): -0.977 0.096 ----- -0.471 1.955 -0.301 RESID 63 (G): 1.919 ----- ----- 1.045 ----- 0.111 RESID 64 (L): -0.209 0.075 ----- -1.155 1.583 0.145 RESID 65 (S): 2.137 -0.163 ----- 0.144 0.562 0.180 RESID 66 (A): 0.679 -0.444 ----- -0.075 0.090 0.139 RESID 67 (V): -0.204 -0.048 ----- -1.568 1.266 0.434 RESID 68 (A): 7.821 0.276 ----- -2.292 1.490 0.085 RESID 69 (M): 6.244 -0.336 ----- -0.344 -1.260 0.231 RESID 70 (P): ----- 0.012 ----- -1.096 -0.210 ----- RESID 71 (T): 2.401 0.328 ----- 1.861 -0.486 0.367 RESID 72 (N): 0.970 0.776 ----- -3.270 0.617 0.000 RESID 73 (F): 6.366 0.596 ----- -0.795 2.240 0.055 RESID 74 (A): -0.993 -0.086 ----- -0.176 0.137 0.126 RESID 75 (T): -8.606 0.119 ----- -1.117 2.778 -0.702 RESID 76 (A): -1.102 -0.097 ----- 2.133 -1.136 -0.331 RESID 77 (T): -2.488 0.331 ----- -0.957 1.573 -0.696 RESID 78 (V): 2.548 -0.607 ----- 0.906 0.425 -0.804 RESID 79 (R): -1.751 -0.251 ----- 1.162 0.590 0.661 RESID 80 (E): -2.197 -0.053 ----- -0.351 0.637 -0.215 RESID 81 (M): 0.497 0.020 ----- -0.041 0.269 -0.043 RESID 82 (A): -0.871 -0.278 ----- 1.519 0.077 0.395 RESID 83 (E): -3.054 0.123 ----- -0.134 -0.270 0.586 RESID 84 (A): 1.226 0.225 ----- -0.285 0.043 0.057 RESID 85 (L): 0.655 0.048 ----- 0.562 0.426 -0.170 RESID 86 (E): -0.957 -0.045 ----- 0.275 0.444 -0.126 RESID 87 (A): 0.438 -0.440 ----- 1.749 -1.341 -0.018 RESID 88 (R): -2.294 0.241 ----- -2.077 0.103 -0.852 RESID 89 (E): 4.124 -0.038 ----- 0.383 0.390 0.714 RESID 90 (R): -0.367 0.077 ----- -0.890 1.037 -0.115 RESID 91 (E): 2.079 -0.115 ----- -0.135 -0.954 0.105 RESID 92 (A): 0.969 0.200 ----- 0.278 0.066 0.435 RESID 93 (P): ----- 0.160 ----- 1.378 -0.155 ----- RESID 94 (H): -0.036 -0.024 ----- 0.316 -0.593 0.111 RESID 95 (L): -1.954 0.120 ----- -0.723 -0.023 -0.583 RESID 96 (E): 3.659 -0.088 ----- -0.128 -0.294 0.372 RESID 97 (H): -3.348 -0.215 ----- -0.186 ----- -0.605 RESID 98 (H): 0.115 -0.449 ----- 1.189 -1.231 -0.746 DATA CS_STAT_INFO N RMS: 3.021 ppm Count: 91 Average Difference: -0.152 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 99 Average Difference: 0.049 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 96 Average Difference: -0.309 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 91 Average Difference: -0.062 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 91 Average Difference: -0.088 +/- 0.544 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.539 -0.218 RESID 3 (R): CA 56.560 56.560 55.861 0.699 RESID 4 (A): N 125.797 125.797 126.849 -1.052 RESID 4 (A): HA 4.283 4.283 4.443 -0.160 RESID 4 (A): CA 52.900 52.900 52.278 0.622 RESID 4 (A): CB 19.411 19.411 19.382 0.029 RESID 4 (A): H 8.563 8.563 8.651 -0.088 RESID 5 (D): N 118.416 118.416 119.779 -1.363 RESID 5 (D): HA 4.584 4.584 4.415 0.169 RESID 5 (D): CA 54.337 54.337 54.842 -0.504 RESID 5 (D): CB 41.186 41.186 40.866 0.320 RESID 5 (D): H 8.208 8.208 8.401 -0.193 RESID 6 (D): N 120.632 120.632 116.327 4.305 RESID 6 (D): HA 4.578 4.578 4.468 0.110 RESID 6 (D): CA 54.589 54.589 54.539 0.050 RESID 6 (D): CB 41.239 41.239 41.598 -0.359 RESID 6 (D): H 8.140 8.140 7.980 0.160 RESID 7 (T): N 113.693 113.693 115.236 -1.543 RESID 7 (T): HA 4.245 4.245 4.532 -0.287 RESID 7 (T): CA 62.392 62.392 62.169 0.223 RESID 7 (T): CB 69.721 69.721 68.498 1.223 RESID 7 (T): H 8.045 8.045 8.379 -0.334 RESID 8 (A): N 126.414 126.414 129.752 -3.338 RESID 8 (A): HA 4.314 4.314 4.374 -0.060 RESID 8 (A): CA 52.253 52.253 53.158 -0.905 RESID 8 (A): CB 19.464 19.464 20.077 -0.613 RESID 8 (A): H 8.139 8.139 8.635 -0.496 RESID 9 (L): N 122.921 122.921 121.126 1.795 RESID 9 (L): HA 4.559 4.559 4.636 -0.077 RESID 9 (L): CA 53.088 53.088 54.260 -1.172 RESID 9 (L): CB 41.929 41.929 43.375 -1.446 RESID 9 (L): H 8.113 8.113 8.136 -0.023 RESID 10 (P): HA 4.367 4.367 4.473 -0.106 RESID 10 (P): CA 63.373 63.373 63.520 -0.146 RESID 10 (P): CB 31.975 31.975 32.368 -0.393 RESID 11 (A): N 124.349 124.349 120.941 3.408 RESID 11 (A): HA 4.262 4.262 4.356 -0.095 RESID 11 (A): CA 52.496 52.496 51.556 0.940 RESID 11 (A): CB 19.424 19.424 20.588 -1.165 RESID 11 (A): H 8.317 8.317 7.356 0.961 RESID 12 (A): N 123.291 123.291 121.737 1.554 RESID 12 (A): HA 4.380 4.380 4.836 -0.456 RESID 12 (A): CA 52.461 52.461 52.437 0.024 RESID 12 (A): CB 19.557 19.557 20.114 -0.557 RESID 12 (A): H 8.287 8.287 8.160 0.127 RESID 13 (T): N 112.758 112.758 115.885 -3.127 RESID 13 (T): HA 4.350 4.350 4.402 -0.052 RESID 13 (T): CA 62.074 62.074 61.878 0.196 RESID 13 (T): CB 70.070 70.070 69.303 0.767 RESID 13 (T): H 8.074 8.074 8.343 -0.269 RESID 14 (G): N 110.774 110.774 110.083 0.691 RESID 14 (G): CA 45.692 45.692 45.313 0.379 RESID 14 (G): H 8.405 8.405 8.016 0.389 RESID 15 (A): N 124.127 124.127 125.558 -1.431 RESID 15 (A): HA 4.137 4.137 4.171 -0.034 RESID 15 (A): CA 55.368 55.368 54.291 1.077 RESID 15 (A): CB 20.100 20.100 19.149 0.951 RESID 15 (A): H 8.866 8.866 8.094 0.772 RESID 16 (L): N 118.013 118.013 118.959 -0.946 RESID 16 (L): HA 3.870 3.870 4.092 -0.222 RESID 16 (L): CA 58.820 58.820 57.818 1.002 RESID 16 (L): CB 41.332 41.332 41.372 -0.040 RESID 16 (L): H 8.414 8.414 8.013 0.401 RESID 17 (E): N 117.730 117.730 117.312 0.418 RESID 17 (E): HA 3.978 3.978 4.226 -0.248 RESID 17 (E): CA 59.909 59.909 58.005 1.904 RESID 17 (E): CB 29.212 29.212 28.912 0.300 RESID 17 (E): H 8.088 8.088 8.203 -0.115 RESID 18 (L): N 121.355 121.355 121.389 -0.034 RESID 18 (L): HA 4.165 4.165 4.103 0.062 RESID 18 (L): CA 58.469 58.469 57.933 0.536 RESID 18 (L): CB 42.459 42.459 42.239 0.220 RESID 18 (L): H 7.767 7.767 7.400 0.367 RESID 19 (V): N 118.522 118.522 116.850 1.672 RESID 19 (V): HA 3.424 3.424 3.764 -0.340 RESID 19 (V): CA 67.958 67.958 65.977 1.981 RESID 19 (V): CB 31.922 31.922 31.937 -0.015 RESID 19 (V): H 8.661 8.661 7.530 1.131 RESID 20 (R): N 117.959 117.959 118.542 -0.583 RESID 20 (R): HA 3.576 3.576 4.235 -0.659 RESID 20 (R): CA 60.994 60.994 56.929 4.065 RESID 20 (R): CB 30.703 30.703 28.336 2.367 RESID 20 (R): H 8.705 8.705 8.251 0.454 RESID 21 (H): N 115.245 115.245 116.472 -1.227 RESID 21 (H): HA 4.144 4.144 4.569 -0.425 RESID 21 (H): CA 60.536 60.536 57.056 3.480 RESID 21 (H): CB 29.099 29.099 32.609 -3.510 RESID 21 (H): H 7.811 7.811 8.334 -0.523 RESID 22 (L): N 119.884 119.884 120.083 -0.199 RESID 22 (L): HA 4.078 4.078 4.136 -0.058 RESID 22 (L): CA 58.164 58.164 57.924 0.240 RESID 22 (L): CB 42.889 42.889 42.043 0.846 RESID 22 (L): H 8.301 8.301 7.706 0.595 RESID 23 (V): N 119.391 119.391 118.506 0.885 RESID 23 (V): HA 3.429 3.429 3.727 -0.298 RESID 23 (V): CA 67.179 67.179 66.243 0.936 RESID 23 (V): CB 31.366 31.366 31.474 -0.108 RESID 23 (V): H 8.897 8.897 7.557 1.340 RESID 24 (A): N 121.610 121.610 122.702 -1.092 RESID 24 (A): HA 3.851 3.851 4.026 -0.175 RESID 24 (A): CA 55.944 55.944 55.171 0.773 RESID 24 (A): CB 18.042 18.042 18.348 -0.306 RESID 24 (A): H 8.276 8.276 7.782 0.494 RESID 25 (E): N 114.822 114.822 116.522 -1.700 RESID 25 (E): HA 4.042 4.042 4.325 -0.283 RESID 25 (E): CA 59.255 59.255 58.542 0.713 RESID 25 (E): CB 29.951 29.951 29.009 0.942 RESID 25 (E): H 7.693 7.693 8.142 -0.449 RESID 26 (R): N 118.510 118.510 116.898 1.612 RESID 26 (R): HA 4.252 4.252 4.338 -0.086 RESID 26 (R): CA 57.090 57.090 56.481 0.609 RESID 26 (R): CB 30.080 30.080 30.872 -0.792 RESID 26 (R): H 7.783 7.783 7.774 0.009 RESID 27 (A): N 120.375 120.375 120.525 -0.150 RESID 27 (A): HA 4.342 4.342 4.527 -0.185 RESID 27 (A): CA 52.134 52.134 51.041 1.093 RESID 27 (A): CB 19.283 19.283 19.836 -0.553 RESID 27 (A): H 8.638 8.638 7.739 0.899 RESID 28 (E): N 115.494 115.494 117.753 -2.259 RESID 28 (E): HA 3.873 3.873 4.045 -0.172 RESID 28 (E): CA 56.940 56.940 57.253 -0.313 RESID 28 (E): CB 27.058 27.058 28.079 -1.021 RESID 28 (E): H 7.734 7.734 8.399 -0.665 RESID 29 (L): N 119.978 119.978 120.700 -0.722 RESID 29 (L): HA 4.898 4.898 4.788 0.110 RESID 29 (L): CA 51.498 51.498 51.867 -0.369 RESID 29 (L): CB 45.348 45.348 45.637 -0.289 RESID 29 (L): H 8.075 8.075 7.622 0.453 RESID 30 (P): HA 4.461 4.461 4.469 -0.008 RESID 30 (P): CA 62.524 62.524 62.990 -0.466 RESID 30 (P): CB 32.015 32.015 30.329 1.686 RESID 31 (V): N 123.773 123.773 120.018 3.755 RESID 31 (V): HA 3.540 3.540 3.878 -0.338 RESID 31 (V): CA 65.493 65.493 64.094 1.399 RESID 31 (V): CB 31.865 31.865 31.545 0.320 RESID 31 (V): H 8.432 8.432 7.981 0.451 RESID 32 (E): N 117.215 117.215 121.767 -4.552 RESID 32 (E): HA 4.053 4.053 4.743 -0.690 RESID 32 (E): CA 59.131 59.131 57.017 2.114 RESID 32 (E): CB 28.781 28.781 30.313 -1.532 RESID 32 (E): H 8.971 8.971 8.402 0.569 RESID 33 (V): N 113.611 113.611 122.569 -8.958 RESID 33 (V): HA 4.214 4.214 4.166 0.048 RESID 33 (V): CA 61.795 61.795 61.182 0.613 RESID 33 (V): CB 32.094 32.094 31.552 0.542 RESID 33 (V): H 7.470 7.470 8.108 -0.638 RESID 34 (L): N 123.533 123.533 123.319 0.214 RESID 34 (L): HA 4.114 4.114 4.442 -0.328 RESID 34 (L): CA 54.877 54.877 53.925 0.952 RESID 34 (L): CB 42.590 42.590 42.188 0.402 RESID 34 (L): H 7.300 7.300 7.406 -0.106 RESID 35 (R): N 125.820 125.820 125.610 0.210 RESID 35 (R): HA 4.578 4.578 4.150 0.428 RESID 35 (R): CA 54.619 54.619 57.286 -2.667 RESID 35 (R): CB 31.909 31.909 31.155 0.754 RESID 35 (R): H 8.415 8.415 8.550 -0.135 RESID 36 (D): N 123.211 123.211 116.155 7.056 RESID 36 (D): HA 4.156 4.156 4.610 -0.454 RESID 36 (D): CA 57.258 57.258 55.512 1.746 RESID 36 (D): CB 40.400 40.400 41.862 -1.462 RESID 36 (D): H 8.880 8.880 8.551 0.329 RESID 37 (D): N 112.390 112.390 119.196 -6.806 RESID 37 (D): HA 4.614 4.614 4.696 -0.082 RESID 37 (D): CA 52.651 52.651 53.854 -1.203 RESID 37 (D): CB 40.100 40.100 40.920 -0.820 RESID 37 (D): H 7.800 7.800 8.214 -0.414 RESID 38 (S): N 116.534 116.534 117.063 -0.529 RESID 38 (S): HA 4.147 4.147 4.385 -0.238 RESID 38 (S): CA 61.186 61.186 58.294 2.892 RESID 38 (S): CB 63.946 63.946 62.818 1.128 RESID 38 (S): H 7.376 7.376 7.894 -0.518 RESID 39 (R): N 124.337 124.337 124.442 -0.105 RESID 39 (R): HA 4.521 4.521 4.374 0.147 RESID 39 (R): CA 55.049 55.049 55.571 -0.522 RESID 39 (R): CB 30.723 30.723 31.193 -0.470 RESID 39 (R): H 10.095 10.095 8.118 1.977 RESID 40 (F): N 122.834 122.834 118.853 3.981 RESID 40 (F): HA 3.916 3.916 4.759 -0.843 RESID 40 (F): CA 62.869 62.869 58.453 4.416 RESID 40 (F): CB 39.662 39.662 36.907 2.755 RESID 40 (F): H 7.498 7.498 8.466 -0.968 RESID 41 (L): N 117.682 117.682 117.313 0.369 RESID 41 (L): HA 4.519 4.519 4.395 0.124 RESID 41 (L): CA 58.111 58.111 56.022 2.089 RESID 41 (L): CB 41.087 41.087 43.394 -2.307 RESID 41 (L): H 8.619 8.619 7.266 1.353 RESID 42 (D): N 114.800 114.800 119.996 -5.196 RESID 42 (D): HA 4.185 4.185 4.391 -0.206 RESID 42 (D): CA 57.713 57.713 55.064 2.649 RESID 42 (D): CB 41.206 41.206 41.159 0.047 RESID 42 (D): H 8.239 8.239 8.187 0.052 RESID 43 (D): N 111.125 111.125 120.347 -9.222 RESID 43 (D): HA 4.915 4.915 4.464 0.451 RESID 43 (D): CA 56.105 56.105 56.572 -0.467 RESID 43 (D): CB 41.703 41.703 40.878 0.825 RESID 43 (D): H 7.355 7.355 8.230 -0.875 RESID 44 (L): N 114.924 114.924 116.050 -1.126 RESID 44 (L): HA 4.273 4.273 4.237 0.036 RESID 44 (L): CA 54.480 54.480 55.712 -1.232 RESID 44 (L): CB 41.671 41.671 42.776 -1.105 RESID 44 (L): H 7.172 7.172 7.881 -0.709 RESID 45 (H): N 114.429 114.429 116.724 -2.295 RESID 45 (H): HA 4.581 4.581 4.336 0.245 RESID 45 (H): CA 56.189 56.189 55.628 0.561 RESID 45 (H): CB 26.073 26.073 28.702 -2.629 RESID 45 (H): H 7.308 7.308 7.774 -0.466 RESID 46 (M): N 118.597 118.597 122.573 -3.976 RESID 46 (M): HA 4.614 4.614 4.705 -0.091 RESID 46 (M): CA 55.646 55.646 54.672 0.974 RESID 46 (M): CB 35.501 35.501 36.761 -1.260 RESID 46 (M): H 8.618 8.618 7.731 0.887 RESID 47 (S): N 116.110 116.110 119.002 -2.892 RESID 47 (S): HA 4.559 4.559 4.729 -0.170 RESID 47 (S): CA 56.696 56.696 57.837 -1.141 RESID 47 (S): CB 65.888 65.888 64.211 1.677 RESID 47 (S): H 8.446 8.446 9.012 -0.566 RESID 48 (S): N 116.756 116.756 118.639 -1.883 RESID 48 (S): HA 3.701 3.701 4.128 -0.427 RESID 48 (S): CA 62.260 62.260 61.675 0.585 RESID 48 (S): CB 62.289 62.289 62.933 -0.644 RESID 48 (S): H 8.948 8.948 8.905 0.043 RESID 49 (I): N 122.227 122.227 120.778 1.449 RESID 49 (I): HA 3.806 3.806 3.665 0.141 RESID 49 (I): CA 64.215 64.215 65.000 -0.785 RESID 49 (I): CB 38.059 38.059 37.475 0.584 RESID 49 (I): H 7.595 7.595 7.880 -0.285 RESID 50 (T): N 120.233 120.233 115.785 4.448 RESID 50 (T): HA 3.878 3.878 4.035 -0.157 RESID 50 (T): CA 66.427 66.427 65.910 0.517 RESID 50 (T): CB 68.223 68.223 68.179 0.044 RESID 50 (T): H 7.539 7.539 7.444 0.095 RESID 51 (V): N 121.320 121.320 119.770 1.550 RESID 51 (V): HA 3.090 3.090 3.773 -0.683 RESID 51 (V): CA 67.440 67.440 64.941 2.499 RESID 51 (V): CB 31.087 31.087 30.486 0.601 RESID 51 (V): H 8.178 8.178 8.394 -0.216 RESID 52 (G): N 105.968 105.968 106.515 -0.547 RESID 52 (G): CA 47.339 47.339 46.160 1.179 RESID 52 (G): H 8.004 8.004 7.867 0.137 RESID 53 (Q): N 120.486 120.486 118.678 1.808 RESID 53 (Q): HA 4.086 4.086 4.251 -0.165 RESID 53 (Q): CA 58.919 58.919 57.298 1.621 RESID 53 (Q): CB 27.867 27.867 29.265 -1.398 RESID 53 (Q): H 7.675 7.675 7.391 0.284 RESID 54 (L): N 121.901 121.901 116.597 5.304 RESID 54 (L): HA 4.049 4.049 4.551 -0.502 RESID 54 (L): CA 58.661 58.661 56.948 1.713 RESID 54 (L): CB 42.426 42.426 42.128 0.298 RESID 54 (L): H 8.038 8.038 7.353 0.685 RESID 55 (V): N 119.226 119.226 120.926 -1.700 RESID 55 (V): HA 3.543 3.543 3.691 -0.148 RESID 55 (V): CA 66.871 66.871 64.688 2.183 RESID 55 (V): CB 31.392 31.392 30.946 0.446 RESID 55 (V): H 8.375 8.375 7.909 0.466 RESID 56 (N): N 117.987 117.987 117.056 0.931 RESID 56 (N): HA 4.473 4.473 4.468 0.005 RESID 56 (N): CA 56.557 56.557 55.511 1.046 RESID 56 (N): CB 38.509 38.509 38.225 0.284 RESID 56 (N): H 7.521 7.521 8.435 -0.914 RESID 57 (E): N 121.765 121.765 119.832 1.933 RESID 57 (E): HA 4.070 4.070 4.209 -0.139 RESID 57 (E): CA 59.496 59.496 58.415 1.081 RESID 57 (E): CB 29.395 29.395 29.737 -0.342 RESID 57 (E): H 8.225 8.225 7.608 0.617 RESID 58 (A): N 123.779 123.779 122.100 1.679 RESID 58 (A): HA 3.874 3.874 4.319 -0.445 RESID 58 (A): CA 55.227 55.227 54.815 0.412 RESID 58 (A): CB 18.388 18.388 18.318 0.070 RESID 58 (A): H 8.659 8.659 7.433 1.226 RESID 59 (A): N 118.656 118.656 121.887 -3.231 RESID 59 (A): HA 3.819 3.819 3.926 -0.107 RESID 59 (A): CA 55.871 55.871 55.374 0.497 RESID 59 (A): CB 18.152 18.152 18.507 -0.355 RESID 59 (A): H 8.537 8.537 7.702 0.835 RESID 60 (R): N 117.701 117.701 118.111 -0.410 RESID 60 (R): HA 4.096 4.096 3.983 0.113 RESID 60 (R): CA 59.609 59.609 58.710 0.899 RESID 60 (R): CB 29.974 29.974 29.282 0.692 RESID 60 (R): H 7.923 7.923 7.626 0.297 RESID 61 (A): N 123.271 123.271 121.429 1.842 RESID 61 (A): HA 4.137 4.137 4.126 0.011 RESID 61 (A): CA 54.912 54.912 54.124 0.788 RESID 61 (A): CB 18.304 18.304 18.381 -0.077 RESID 61 (A): H 8.044 8.044 7.395 0.649 RESID 62 (M): N 114.725 114.725 114.921 -0.196 RESID 62 (M): HA 4.297 4.297 4.344 -0.047 RESID 62 (M): CA 56.392 56.392 56.218 0.174 RESID 62 (M): CB 34.827 34.827 33.137 1.690 RESID 62 (M): H 7.710 7.710 7.907 -0.197 RESID 63 (G): N 108.268 108.268 107.188 1.080 RESID 63 (G): CA 46.079 46.079 45.267 0.812 RESID 63 (G): H 7.846 7.846 7.514 0.332 RESID 64 (L): N 119.547 119.547 119.419 0.128 RESID 64 (L): HA 4.526 4.526 4.594 -0.068 RESID 64 (L): CA 53.605 53.605 53.894 -0.289 RESID 64 (L): CB 43.784 43.784 42.980 0.804 RESID 64 (L): H 8.183 8.183 8.096 0.087 RESID 65 (S): N 115.418 115.418 113.071 2.347 RESID 65 (S): HA 4.328 4.328 4.476 -0.148 RESID 65 (S): CA 58.319 58.319 58.704 -0.385 RESID 65 (S): CB 64.181 64.181 63.413 0.768 RESID 65 (S): H 8.302 8.302 8.316 -0.014 RESID 66 (A): N 124.266 124.266 124.801 -0.535 RESID 66 (A): HA 4.212 4.212 4.582 -0.370 RESID 66 (A): CA 52.624 52.624 52.697 -0.073 RESID 66 (A): CB 19.309 19.309 19.257 0.052 RESID 66 (A): H 8.262 8.262 8.163 0.099 RESID 67 (V): N 118.373 118.373 117.401 0.972 RESID 67 (V): HA 4.049 4.049 4.129 -0.080 RESID 67 (V): CA 62.010 62.010 62.880 -0.870 RESID 67 (V): CB 33.495 33.495 32.288 1.207 RESID 67 (V): H 7.949 7.949 7.332 0.617 RESID 68 (A): N 127.696 127.696 119.757 7.939 RESID 68 (A): HA 4.308 4.308 4.053 0.255 RESID 68 (A): CA 52.070 52.070 53.965 -1.895 RESID 68 (A): CB 19.220 19.220 17.653 1.567 RESID 68 (A): H 8.319 8.319 8.183 0.136 RESID 69 (M): N 120.285 120.285 111.275 9.010 RESID 69 (M): HA 4.664 4.664 4.796 -0.132 RESID 69 (M): CA 53.004 53.004 54.033 -1.029 RESID 69 (M): CB 32.678 32.678 32.291 0.388 RESID 69 (M): H 8.224 8.224 7.365 0.859 RESID 70 (P): HA 4.446 4.446 4.443 0.003 RESID 70 (P): CA 63.452 63.452 64.684 -1.232 RESID 70 (P): CB 32.012 32.012 32.259 -0.247 RESID 71 (T): N 112.663 112.663 109.659 3.004 RESID 71 (T): HA 4.074 4.074 3.785 0.289 RESID 71 (T): CA 62.869 62.869 61.528 1.341 RESID 71 (T): CB 69.516 69.516 69.822 -0.306 RESID 71 (T): H 7.957 7.957 7.537 0.420 RESID 72 (N): N 120.054 120.054 119.854 0.200 RESID 72 (N): HA 4.695 4.695 3.960 0.735 RESID 72 (N): CA 52.856 52.856 55.887 -3.031 RESID 72 (N): CB 38.165 38.165 37.699 0.466 RESID 72 (N): H 8.227 8.227 8.209 0.018 RESID 73 (F): N 121.570 121.570 115.244 6.326 RESID 73 (F): HA 4.342 4.342 3.738 0.604 RESID 73 (F): CA 59.609 59.609 60.482 -0.873 RESID 73 (F): CB 39.000 39.000 36.757 2.243 RESID 73 (F): H 8.331 8.331 8.260 0.071 RESID 74 (A): N 121.047 121.047 122.084 -1.037 RESID 74 (A): HA 4.074 4.074 4.280 -0.206 RESID 74 (A): CA 54.705 54.705 55.009 -0.304 RESID 74 (A): CB 19.159 19.159 18.993 0.166 RESID 74 (A): H 8.163 8.163 8.076 0.087 RESID 75 (T): N 104.824 104.824 114.156 -9.332 RESID 75 (T): HA 4.475 4.475 4.386 0.089 RESID 75 (T): CA 60.669 60.669 61.842 -1.173 RESID 75 (T): CB 69.543 69.543 66.602 2.941 RESID 75 (T): H 7.581 7.581 8.110 -0.529 RESID 76 (A): N 124.548 124.548 127.264 -2.716 RESID 76 (A): HA 4.714 4.714 4.937 -0.223 RESID 76 (A): CA 52.929 52.929 50.734 2.195 RESID 76 (A): CB 20.661 20.661 22.356 -1.695 RESID 76 (A): H 7.689 7.689 8.061 -0.372 RESID 77 (T): N 108.654 108.654 110.709 -2.055 RESID 77 (T): HA 5.017 5.017 4.539 0.478 RESID 77 (T): CA 58.847 58.847 59.950 -1.103 RESID 77 (T): CB 73.369 73.369 72.110 1.259 RESID 77 (T): H 7.495 7.495 8.195 -0.700 RESID 78 (V): N 120.107 120.107 118.042 2.065 RESID 78 (V): HA 3.418 3.418 4.006 -0.588 RESID 78 (V): CA 67.446 67.446 66.670 0.776 RESID 78 (V): CB 31.949 31.949 31.770 0.179 RESID 78 (V): H 7.373 7.373 7.736 -0.363 RESID 79 (R): N 117.131 117.131 118.069 -0.938 RESID 79 (R): HA 3.877 3.877 4.191 -0.314 RESID 79 (R): CA 59.566 59.566 58.322 1.244 RESID 79 (R): CB 30.174 30.174 29.828 0.346 RESID 79 (R): H 8.518 8.518 8.097 0.421 RESID 80 (E): N 118.542 118.542 121.007 -2.465 RESID 80 (E): HA 4.033 4.033 4.160 -0.127 RESID 80 (E): CA 59.427 59.427 59.294 0.133 RESID 80 (E): CB 30.206 30.206 29.794 0.412 RESID 80 (E): H 7.847 7.847 8.174 -0.327 RESID 81 (M): N 119.630 119.630 119.253 0.377 RESID 81 (M): HA 4.158 4.158 4.143 0.015 RESID 81 (M): CA 59.025 59.025 59.100 -0.075 RESID 81 (M): CB 32.916 32.916 32.695 0.221 RESID 81 (M): H 8.211 8.211 8.242 -0.031 RESID 82 (A): N 120.463 120.463 121.346 -0.883 RESID 82 (A): HA 3.911 3.911 4.162 -0.251 RESID 82 (A): CA 56.004 56.004 54.468 1.536 RESID 82 (A): CB 18.430 18.430 18.420 0.010 RESID 82 (A): H 7.978 7.978 7.630 0.348 RESID 83 (E): N 116.663 116.663 120.060 -3.397 RESID 83 (E): HA 4.034 4.034 3.877 0.157 RESID 83 (E): CA 59.476 59.476 59.837 -0.361 RESID 83 (E): CB 29.470 29.470 29.533 -0.063 RESID 83 (E): H 8.608 8.608 7.788 0.820 RESID 84 (A): N 122.742 122.742 121.343 1.399 RESID 84 (A): HA 4.241 4.241 4.002 0.239 RESID 84 (A): CA 54.970 54.970 55.274 -0.304 RESID 84 (A): CB 18.150 18.150 18.090 0.060 RESID 84 (A): H 7.918 7.918 7.946 -0.028 RESID 85 (L): N 119.158 119.158 118.573 0.585 RESID 85 (L): HA 3.945 3.945 3.897 0.048 RESID 85 (L): CA 57.849 57.849 57.453 0.397 RESID 85 (L): CB 41.884 41.884 41.657 0.227 RESID 85 (L): H 7.692 7.692 7.681 0.011 RESID 86 (E): N 118.441 118.441 119.409 -0.968 RESID 86 (E): HA 4.053 4.053 4.054 -0.001 RESID 86 (E): CA 59.131 59.131 59.000 0.131 RESID 86 (E): CB 29.868 29.868 29.166 0.702 RESID 86 (E): H 8.152 8.152 8.438 -0.286 RESID 87 (A): N 120.690 120.690 121.853 -1.163 RESID 87 (A): HA 4.139 4.139 4.170 -0.031 RESID 87 (A): CA 54.506 54.506 54.300 0.206 RESID 87 (A): CB 18.435 18.435 19.196 -0.761 RESID 87 (A): H 7.899 7.899 7.866 0.033 RESID 88 (R): N 117.642 117.642 119.025 -1.383 RESID 88 (R): HA 4.204 4.204 3.985 0.219 RESID 88 (R): CA 57.435 57.435 59.138 -1.703 RESID 88 (R): CB 30.106 30.106 29.759 0.347 RESID 88 (R): H 7.593 7.593 8.216 -0.623 RESID 89 (E): N 121.080 121.080 117.152 3.928 RESID 89 (E): HA 4.047 4.047 4.076 -0.029 RESID 89 (E): CA 58.858 58.858 58.602 0.256 RESID 89 (E): CB 29.912 29.912 29.235 0.677 RESID 89 (E): H 8.222 8.222 7.816 0.406 RESID 90 (R): N 117.834 117.834 118.289 -0.455 RESID 90 (R): HA 4.212 4.212 4.197 0.015 RESID 90 (R): CA 57.409 57.409 58.127 -0.718 RESID 90 (R): CB 30.906 30.906 30.913 -0.007 RESID 90 (R): H 7.924 7.924 7.476 0.448 RESID 91 (E): N 118.786 118.786 116.327 2.459 RESID 91 (E): HA 4.254 4.254 4.366 -0.112 RESID 91 (E): CA 56.693 56.693 56.783 -0.090 RESID 91 (E): CB 30.416 30.416 30.799 -0.383 RESID 91 (E): H 7.749 7.749 7.615 0.134 RESID 92 (A): N 125.247 125.247 127.377 -2.130 RESID 92 (A): HA 4.551 4.551 4.449 0.102 RESID 92 (A): CA 51.073 51.073 52.575 -1.502 RESID 92 (A): CB 18.443 18.443 17.818 0.625 RESID 92 (A): H 7.888 7.888 8.454 -0.566 RESID 93 (P): HA 4.383 4.383 4.491 -0.108 RESID 93 (P): CA 63.744 63.744 62.792 0.952 RESID 93 (P): CB 32.122 32.122 32.181 -0.059 RESID 94 (H): N 118.597 118.597 116.063 2.534 RESID 94 (H): HA 4.639 4.639 4.836 -0.197 RESID 94 (H): CA 56.044 56.044 55.837 0.207 RESID 94 (H): CB 29.789 29.789 29.713 0.076 RESID 94 (H): H 8.392 8.392 8.355 0.037 RESID 95 (L): N 123.443 123.443 119.149 4.294 RESID 95 (L): HA 4.287 4.287 4.749 -0.462 RESID 95 (L): CA 55.233 55.233 53.838 1.395 RESID 95 (L): CB 42.710 42.710 44.014 -1.304 RESID 95 (L): H 8.061 8.061 7.608 0.453 RESID 96 (E): N 121.295 121.295 118.682 2.613 RESID 96 (E): HA 4.176 4.176 4.661 -0.485 RESID 96 (E): CA 56.706 56.706 55.634 1.072 RESID 96 (E): CB 30.319 30.319 31.254 -0.935 RESID 96 (E): H 8.346 8.346 8.289 0.057 RESID 97 (H): N 119.932 119.932 120.319 -0.387 RESID 97 (H): HA 4.555 4.555 4.725 -0.170 RESID 97 (H): CA 56.042 56.042 56.674 -0.632 RESID 97 (H): H 8.251 8.251 8.497 -0.246 RESID 98 (H): N 125.446 125.446 117.495 7.951 RESID 98 (H): HA 4.363 4.363 4.416 -0.053 RESID 98 (H): CA 57.303 57.303 56.969 0.334 RESID 98 (H): CB 30.319 30.319 28.328 1.991 RESID 98 (H): H 8.054 8.054 8.811 -0.757 N HA C CA CB H RESID 4 (A): -1.052 -0.160 ----- 0.622 0.029 -0.088 RESID 5 (D): -1.363 0.169 ----- -0.504 0.320 -0.193 RESID 6 (D): 4.305 0.110 ----- 0.050 -0.359 0.160 RESID 7 (T): -1.543 -0.287 ----- 0.223 1.223 -0.334 RESID 8 (A): -3.338 -0.060 ----- -0.905 -0.613 -0.496 RESID 9 (L): 1.795 -0.077 ----- -1.172 -1.446 -0.023 RESID 10 (P): ----- -0.106 ----- -0.146 -0.393 ----- RESID 11 (A): 3.408 -0.095 ----- 0.940 -1.165 0.961 RESID 12 (A): 1.554 -0.456 ----- 0.024 -0.557 0.127 RESID 13 (T): -3.127 -0.052 ----- 0.196 0.767 -0.269 RESID 14 (G): 0.691 ----- ----- 0.379 ----- 0.389 RESID 15 (A): -1.431 -0.034 ----- 1.077 0.951 0.772 RESID 16 (L): -0.946 -0.222 ----- 1.002 -0.040 0.401 RESID 17 (E): 0.418 -0.248 ----- 1.904 0.300 -0.115 RESID 18 (L): -0.034 0.062 ----- 0.536 0.220 0.367 RESID 19 (V): 1.672 -0.340 ----- 1.981 -0.015 1.131 RESID 20 (R): -0.583 -0.659 ----- 4.065 2.367 0.454 RESID 21 (H): -1.227 -0.425 ----- 3.480 -3.510 -0.523 RESID 22 (L): -0.199 -0.058 ----- 0.240 0.846 0.595 RESID 23 (V): 0.885 -0.298 ----- 0.936 -0.108 1.340 RESID 24 (A): -1.092 -0.175 ----- 0.773 -0.306 0.494 RESID 25 (E): -1.700 -0.283 ----- 0.713 0.942 -0.449 RESID 26 (R): 1.612 -0.086 ----- 0.609 -0.792 0.009 RESID 27 (A): -0.150 -0.185 ----- 1.093 -0.553 0.899 RESID 28 (E): -2.259 -0.172 ----- -0.313 -1.021 -0.665 RESID 29 (L): -0.722 0.110 ----- -0.369 -0.289 0.453 RESID 30 (P): ----- -0.008 ----- -0.466 1.686 ----- RESID 31 (V): 3.755 -0.338 ----- 1.399 0.320 0.451 RESID 32 (E): -4.552 -0.690 ----- 2.114 -1.532 0.569 RESID 33 (V): -8.958 0.048 ----- 0.613 0.542 -0.638 RESID 34 (L): 0.214 -0.328 ----- 0.952 0.402 -0.106 RESID 35 (R): 0.210 0.428 ----- -2.667 0.754 -0.135 RESID 36 (D): 7.056 -0.454 ----- 1.746 -1.462 0.329 RESID 37 (D): -6.806 -0.082 ----- -1.203 -0.820 -0.414 RESID 38 (S): -0.529 -0.238 ----- 2.892 1.128 -0.518 RESID 39 (R): -0.105 0.147 ----- -0.522 -0.470 1.977 RESID 40 (F): 3.981 -0.843 ----- 4.416 2.755 -0.968 RESID 41 (L): 0.369 0.124 ----- 2.089 -2.307 1.353 RESID 42 (D): -5.196 -0.206 ----- 2.649 0.047 0.052 RESID 43 (D): -9.222 0.451 ----- -0.467 0.825 -0.875 RESID 44 (L): -1.126 0.036 ----- -1.232 -1.105 -0.709 RESID 45 (H): -2.295 0.245 ----- 0.561 -2.629 -0.466 RESID 46 (M): -3.976 -0.091 ----- 0.974 -1.260 0.887 RESID 47 (S): -2.892 -0.170 ----- -1.141 1.677 -0.566 RESID 48 (S): -1.883 -0.427 ----- 0.585 -0.644 0.043 RESID 49 (I): 1.449 0.141 ----- -0.785 0.584 -0.285 RESID 50 (T): 4.448 -0.157 ----- 0.517 0.044 0.095 RESID 51 (V): 1.550 -0.683 ----- 2.499 0.601 -0.216 RESID 52 (G): -0.547 ----- ----- 1.179 ----- 0.137 RESID 53 (Q): 1.808 -0.165 ----- 1.621 -1.398 0.284 RESID 54 (L): 5.304 -0.502 ----- 1.713 0.298 0.685 RESID 55 (V): -1.700 -0.148 ----- 2.183 0.446 0.466 RESID 56 (N): 0.931 0.005 ----- 1.046 0.284 -0.914 RESID 57 (E): 1.933 -0.139 ----- 1.081 -0.342 0.617 RESID 58 (A): 1.679 -0.445 ----- 0.412 0.070 1.226 RESID 59 (A): -3.231 -0.107 ----- 0.497 -0.355 0.835 RESID 60 (R): -0.410 0.113 ----- 0.899 0.692 0.297 RESID 61 (A): 1.842 0.011 ----- 0.788 -0.077 0.649 RESID 62 (M): -0.196 -0.047 ----- 0.174 1.690 -0.197 RESID 63 (G): 1.080 ----- ----- 0.812 ----- 0.332 RESID 64 (L): 0.128 -0.068 ----- -0.289 0.804 0.087 RESID 65 (S): 2.347 -0.148 ----- -0.385 0.768 -0.014 RESID 66 (A): -0.535 -0.370 ----- -0.073 0.052 0.099 RESID 67 (V): 0.972 -0.080 ----- -0.870 1.207 0.617 RESID 68 (A): 7.939 0.255 ----- -1.895 1.567 0.136 RESID 69 (M): 9.010 -0.132 ----- -1.029 0.388 0.859 RESID 70 (P): ----- 0.003 ----- -1.232 -0.247 ----- RESID 71 (T): 3.004 0.289 ----- 1.341 -0.306 0.420 RESID 72 (N): 0.200 0.735 ----- -3.031 0.466 0.018 RESID 73 (F): 6.326 0.604 ----- -0.873 2.243 0.071 RESID 74 (A): -1.037 -0.206 ----- -0.304 0.166 0.087 RESID 75 (T): -9.332 0.089 ----- -1.173 2.941 -0.529 RESID 76 (A): -2.716 -0.223 ----- 2.195 -1.695 -0.372 RESID 77 (T): -2.055 0.478 ----- -1.103 1.259 -0.700 RESID 78 (V): 2.065 -0.588 ----- 0.776 0.179 -0.363 RESID 79 (R): -0.938 -0.314 ----- 1.244 0.346 0.421 RESID 80 (E): -2.465 -0.127 ----- 0.133 0.412 -0.327 RESID 81 (M): 0.377 0.015 ----- -0.075 0.221 -0.031 RESID 82 (A): -0.883 -0.251 ----- 1.536 0.010 0.348 RESID 83 (E): -3.397 0.157 ----- -0.361 -0.063 0.820 RESID 84 (A): 1.399 0.239 ----- -0.304 0.060 -0.028 RESID 85 (L): 0.585 0.048 ----- 0.397 0.227 0.011 RESID 86 (E): -0.968 -0.001 ----- 0.131 0.702 -0.286 RESID 87 (A): -1.163 -0.031 ----- 0.206 -0.761 0.033 RESID 88 (R): -1.383 0.219 ----- -1.703 0.347 -0.623 RESID 89 (E): 3.928 -0.029 ----- 0.256 0.677 0.406 RESID 90 (R): -0.455 0.015 ----- -0.718 -0.007 0.448 RESID 91 (E): 2.459 -0.112 ----- -0.090 -0.383 0.134 RESID 92 (A): -2.130 0.102 ----- -1.502 0.625 -0.566 RESID 93 (P): ----- -0.108 ----- 0.952 -0.059 ----- RESID 94 (H): 2.534 -0.197 ----- 0.207 0.076 0.037 RESID 95 (L): 4.294 -0.462 ----- 1.395 -1.304 0.453 RESID 96 (E): 2.613 -0.485 ----- 1.072 -0.935 0.057 RESID 97 (H): -0.387 -0.170 ----- -0.632 ----- -0.246 RESID 98 (H): 7.951 -0.053 ----- 0.334 1.991 -0.757 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 91 Average Difference: -0.086 +/- 3.316 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 99 Average Difference: 0.085 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 96 Average Difference: -0.423 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 91 Average Difference: -0.101 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 91 Average Difference: -0.114 +/- 0.562 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.654 -0.333 RESID 3 (R): CA 56.560 56.560 55.881 0.679 RESID 4 (A): N 125.797 125.797 124.936 0.861 RESID 4 (A): HA 4.283 4.283 4.448 -0.165 RESID 4 (A): CA 52.900 52.900 51.986 0.915 RESID 4 (A): CB 19.411 19.411 20.180 -0.769 RESID 4 (A): H 8.563 8.563 8.560 0.003 RESID 5 (D): N 118.416 118.416 121.922 -3.506 RESID 5 (D): HA 4.584 4.584 4.587 -0.003 RESID 5 (D): CA 54.337 54.337 55.237 -0.900 RESID 5 (D): CB 41.186 41.186 39.365 1.821 RESID 5 (D): H 8.208 8.208 8.404 -0.196 RESID 6 (D): N 120.632 120.632 119.009 1.623 RESID 6 (D): HA 4.578 4.578 4.705 -0.127 RESID 6 (D): CA 54.589 54.589 52.886 1.703 RESID 6 (D): CB 41.239 41.239 42.180 -0.941 RESID 6 (D): H 8.140 8.140 8.049 0.092 RESID 7 (T): N 113.693 113.693 112.016 1.677 RESID 7 (T): HA 4.245 4.245 4.158 0.087 RESID 7 (T): CA 62.392 62.392 63.713 -1.321 RESID 7 (T): CB 69.721 69.721 68.121 1.601 RESID 7 (T): H 8.045 8.045 8.327 -0.282 RESID 8 (A): N 126.414 126.414 128.871 -2.457 RESID 8 (A): HA 4.314 4.314 4.337 -0.023 RESID 8 (A): CA 52.253 52.253 52.641 -0.388 RESID 8 (A): CB 19.464 19.464 20.144 -0.680 RESID 8 (A): H 8.139 8.139 8.703 -0.564 RESID 9 (L): N 122.921 122.921 119.741 3.180 RESID 9 (L): HA 4.559 4.559 4.632 -0.073 RESID 9 (L): CA 53.088 53.088 55.814 -2.726 RESID 9 (L): CB 41.929 41.929 42.081 -0.152 RESID 9 (L): H 8.113 8.113 7.928 0.185 RESID 10 (P): HA 4.367 4.367 4.515 -0.148 RESID 10 (P): CA 63.373 63.373 63.024 0.349 RESID 10 (P): CB 31.975 31.975 32.236 -0.261 RESID 11 (A): N 124.349 124.349 124.918 -0.569 RESID 11 (A): HA 4.262 4.262 4.657 -0.396 RESID 11 (A): CA 52.496 52.496 51.805 0.691 RESID 11 (A): CB 19.424 19.424 21.085 -1.661 RESID 11 (A): H 8.317 8.317 8.141 0.176 RESID 12 (A): N 123.291 123.291 123.357 -0.066 RESID 12 (A): HA 4.380 4.380 4.316 0.064 RESID 12 (A): CA 52.461 52.461 52.872 -0.411 RESID 12 (A): CB 19.557 19.557 18.717 0.840 RESID 12 (A): H 8.287 8.287 8.162 0.125 RESID 13 (T): N 112.758 112.758 113.509 -0.751 RESID 13 (T): HA 4.350 4.350 4.169 0.181 RESID 13 (T): CA 62.074 62.074 62.867 -0.793 RESID 13 (T): CB 70.070 70.070 67.774 2.296 RESID 13 (T): H 8.074 8.074 8.168 -0.094 RESID 14 (G): N 110.774 110.774 108.560 2.214 RESID 14 (G): CA 45.692 45.692 44.922 0.770 RESID 14 (G): H 8.405 8.405 8.134 0.271 RESID 15 (A): N 124.127 124.127 127.873 -3.746 RESID 15 (A): HA 4.137 4.137 3.877 0.260 RESID 15 (A): CA 55.368 55.368 54.129 1.240 RESID 15 (A): CB 20.100 20.100 17.773 2.327 RESID 15 (A): H 8.866 8.866 8.367 0.499 RESID 16 (L): N 118.013 118.013 120.270 -2.257 RESID 16 (L): HA 3.870 3.870 4.038 -0.168 RESID 16 (L): CA 58.820 58.820 58.239 0.581 RESID 16 (L): CB 41.332 41.332 40.982 0.350 RESID 16 (L): H 8.414 8.414 8.399 0.015 RESID 17 (E): N 117.730 117.730 117.391 0.339 RESID 17 (E): HA 3.978 3.978 4.180 -0.202 RESID 17 (E): CA 59.909 59.909 58.103 1.806 RESID 17 (E): CB 29.212 29.212 28.781 0.431 RESID 17 (E): H 8.088 8.088 8.382 -0.294 RESID 18 (L): N 121.355 121.355 119.836 1.519 RESID 18 (L): HA 4.165 4.165 4.142 0.023 RESID 18 (L): CA 58.469 58.469 57.951 0.518 RESID 18 (L): CB 42.459 42.459 42.196 0.263 RESID 18 (L): H 7.767 7.767 7.603 0.164 RESID 19 (V): N 118.522 118.522 116.602 1.920 RESID 19 (V): HA 3.424 3.424 3.801 -0.377 RESID 19 (V): CA 67.958 67.958 66.460 1.498 RESID 19 (V): CB 31.922 31.922 31.830 0.092 RESID 19 (V): H 8.661 8.661 7.856 0.805 RESID 20 (R): N 117.959 117.959 118.061 -0.102 RESID 20 (R): HA 3.576 3.576 4.268 -0.692 RESID 20 (R): CA 60.994 60.994 56.964 4.030 RESID 20 (R): CB 30.703 30.703 27.955 2.748 RESID 20 (R): H 8.705 8.705 8.355 0.350 RESID 21 (H): N 115.245 115.245 116.970 -1.725 RESID 21 (H): HA 4.144 4.144 4.568 -0.424 RESID 21 (H): CA 60.536 60.536 56.914 3.622 RESID 21 (H): CB 29.099 29.099 32.797 -3.698 RESID 21 (H): H 7.811 7.811 8.445 -0.634 RESID 22 (L): N 119.884 119.884 120.325 -0.441 RESID 22 (L): HA 4.078 4.078 4.132 -0.054 RESID 22 (L): CA 58.164 58.164 57.582 0.582 RESID 22 (L): CB 42.889 42.889 41.633 1.256 RESID 22 (L): H 8.301 8.301 7.920 0.381 RESID 23 (V): N 119.391 119.391 119.121 0.270 RESID 23 (V): HA 3.429 3.429 3.705 -0.276 RESID 23 (V): CA 67.179 67.179 66.619 0.560 RESID 23 (V): CB 31.366 31.366 31.238 0.128 RESID 23 (V): H 8.897 8.897 7.427 1.470 RESID 24 (A): N 121.610 121.610 122.760 -1.150 RESID 24 (A): HA 3.851 3.851 3.981 -0.130 RESID 24 (A): CA 55.944 55.944 55.211 0.733 RESID 24 (A): CB 18.042 18.042 18.425 -0.383 RESID 24 (A): H 8.276 8.276 8.367 -0.091 RESID 25 (E): N 114.822 114.822 116.330 -1.508 RESID 25 (E): HA 4.042 4.042 4.282 -0.240 RESID 25 (E): CA 59.255 59.255 58.377 0.878 RESID 25 (E): CB 29.951 29.951 29.211 0.740 RESID 25 (E): H 7.693 7.693 8.032 -0.339 RESID 26 (R): N 118.510 118.510 118.462 0.048 RESID 26 (R): HA 4.252 4.252 4.325 -0.073 RESID 26 (R): CA 57.090 57.090 56.266 0.824 RESID 26 (R): CB 30.080 30.080 30.374 -0.294 RESID 26 (R): H 7.783 7.783 7.583 0.200 RESID 27 (A): N 120.375 120.375 121.300 -0.925 RESID 27 (A): HA 4.342 4.342 4.427 -0.085 RESID 27 (A): CA 52.134 52.134 52.964 -0.830 RESID 27 (A): CB 19.283 19.283 21.160 -1.877 RESID 27 (A): H 8.638 8.638 7.998 0.640 RESID 28 (E): N 115.494 115.494 116.335 -0.841 RESID 28 (E): HA 3.873 3.873 4.405 -0.532 RESID 28 (E): CA 56.940 56.940 57.161 -0.221 RESID 28 (E): CB 27.058 27.058 30.676 -3.618 RESID 28 (E): H 7.734 7.734 8.088 -0.354 RESID 29 (L): N 119.978 119.978 120.756 -0.778 RESID 29 (L): HA 4.898 4.898 4.982 -0.084 RESID 29 (L): CA 51.498 51.498 51.650 -0.152 RESID 29 (L): CB 45.348 45.348 45.532 -0.184 RESID 29 (L): H 8.075 8.075 8.247 -0.172 RESID 30 (P): HA 4.461 4.461 4.465 -0.004 RESID 30 (P): CA 62.524 62.524 62.841 -0.317 RESID 30 (P): CB 32.015 32.015 30.185 1.830 RESID 31 (V): N 123.773 123.773 120.723 3.050 RESID 31 (V): HA 3.540 3.540 3.866 -0.326 RESID 31 (V): CA 65.493 65.493 64.170 1.323 RESID 31 (V): CB 31.865 31.865 31.578 0.286 RESID 31 (V): H 8.432 8.432 8.236 0.196 RESID 32 (E): N 117.215 117.215 122.884 -5.669 RESID 32 (E): HA 4.053 4.053 4.685 -0.632 RESID 32 (E): CA 59.131 59.131 56.661 2.470 RESID 32 (E): CB 28.781 28.781 30.459 -1.678 RESID 32 (E): H 8.971 8.971 8.351 0.620 RESID 33 (V): N 113.611 113.611 122.805 -9.194 RESID 33 (V): HA 4.214 4.214 4.181 0.033 RESID 33 (V): CA 61.795 61.795 61.664 0.131 RESID 33 (V): CB 32.094 32.094 30.322 1.772 RESID 33 (V): H 7.470 7.470 8.172 -0.702 RESID 34 (L): N 123.533 123.533 125.813 -2.280 RESID 34 (L): HA 4.114 4.114 4.758 -0.644 RESID 34 (L): CA 54.877 54.877 53.493 1.384 RESID 34 (L): CB 42.590 42.590 43.675 -1.085 RESID 34 (L): H 7.300 7.300 7.861 -0.561 RESID 35 (R): N 125.820 125.820 125.483 0.337 RESID 35 (R): HA 4.578 4.578 4.200 0.378 RESID 35 (R): CA 54.619 54.619 57.096 -2.477 RESID 35 (R): CB 31.909 31.909 30.727 1.182 RESID 35 (R): H 8.415 8.415 8.492 -0.077 RESID 36 (D): N 123.211 123.211 115.394 7.817 RESID 36 (D): HA 4.156 4.156 4.635 -0.479 RESID 36 (D): CA 57.258 57.258 55.368 1.890 RESID 36 (D): CB 40.400 40.400 41.635 -1.235 RESID 36 (D): H 8.880 8.880 8.527 0.353 RESID 37 (D): N 112.390 112.390 118.536 -6.146 RESID 37 (D): HA 4.614 4.614 4.710 -0.096 RESID 37 (D): CA 52.651 52.651 53.486 -0.835 RESID 37 (D): CB 40.100 40.100 40.929 -0.829 RESID 37 (D): H 7.800 7.800 8.125 -0.325 RESID 38 (S): N 116.534 116.534 116.280 0.254 RESID 38 (S): HA 4.147 4.147 4.344 -0.197 RESID 38 (S): CA 61.186 61.186 58.080 3.106 RESID 38 (S): CB 63.946 63.946 62.537 1.409 RESID 38 (S): H 7.376 7.376 7.989 -0.613 RESID 39 (R): N 124.337 124.337 125.413 -1.076 RESID 39 (R): HA 4.521 4.521 4.131 0.390 RESID 39 (R): CA 55.049 55.049 56.096 -1.047 RESID 39 (R): CB 30.723 30.723 30.803 -0.080 RESID 39 (R): H 10.095 10.095 7.751 2.344 RESID 40 (F): N 122.834 122.834 117.350 5.484 RESID 40 (F): HA 3.916 3.916 4.744 -0.828 RESID 40 (F): CA 62.869 62.869 58.600 4.269 RESID 40 (F): CB 39.662 39.662 37.860 1.802 RESID 40 (F): H 7.498 7.498 8.219 -0.721 RESID 41 (L): N 117.682 117.682 117.661 0.021 RESID 41 (L): HA 4.519 4.519 4.163 0.356 RESID 41 (L): CA 58.111 58.111 55.768 2.343 RESID 41 (L): CB 41.087 41.087 42.901 -1.814 RESID 41 (L): H 8.619 8.619 7.634 0.985 RESID 42 (D): N 114.800 114.800 119.825 -5.025 RESID 42 (D): HA 4.185 4.185 4.414 -0.229 RESID 42 (D): CA 57.713 57.713 55.619 2.094 RESID 42 (D): CB 41.206 41.206 40.934 0.272 RESID 42 (D): H 8.239 8.239 8.089 0.150 RESID 43 (D): N 111.125 111.125 119.685 -8.560 RESID 43 (D): HA 4.915 4.915 4.490 0.425 RESID 43 (D): CA 56.105 56.105 56.220 -0.115 RESID 43 (D): CB 41.703 41.703 40.739 0.965 RESID 43 (D): H 7.355 7.355 8.343 -0.988 RESID 44 (L): N 114.924 114.924 117.948 -3.024 RESID 44 (L): HA 4.273 4.273 4.094 0.179 RESID 44 (L): CA 54.480 54.480 56.614 -2.134 RESID 44 (L): CB 41.671 41.671 42.595 -0.924 RESID 44 (L): H 7.172 7.172 7.614 -0.442 RESID 45 (H): N 114.429 114.429 116.791 -2.362 RESID 45 (H): HA 4.581 4.581 4.374 0.207 RESID 45 (H): CA 56.189 56.189 57.023 -0.834 RESID 45 (H): CB 26.073 26.073 28.204 -2.131 RESID 45 (H): H 7.308 7.308 7.913 -0.605 RESID 46 (M): N 118.597 118.597 122.387 -3.790 RESID 46 (M): HA 4.614 4.614 4.821 -0.207 RESID 46 (M): CA 55.646 55.646 54.962 0.684 RESID 46 (M): CB 35.501 35.501 37.308 -1.807 RESID 46 (M): H 8.618 8.618 8.253 0.365 RESID 47 (S): N 116.110 116.110 113.702 2.408 RESID 47 (S): HA 4.559 4.559 4.956 -0.397 RESID 47 (S): CA 56.696 56.696 56.785 -0.089 RESID 47 (S): CB 65.888 65.888 65.824 0.064 RESID 47 (S): H 8.446 8.446 8.281 0.165 RESID 48 (S): N 116.756 116.756 117.264 -0.508 RESID 48 (S): HA 3.701 3.701 4.123 -0.422 RESID 48 (S): CA 62.260 62.260 62.224 0.036 RESID 48 (S): CB 62.289 62.289 63.090 -0.801 RESID 48 (S): H 8.948 8.948 8.733 0.215 RESID 49 (I): N 122.227 122.227 121.093 1.134 RESID 49 (I): HA 3.806 3.806 3.880 -0.074 RESID 49 (I): CA 64.215 64.215 64.705 -0.490 RESID 49 (I): CB 38.059 38.059 36.093 1.966 RESID 49 (I): H 7.595 7.595 8.038 -0.443 RESID 50 (T): N 120.233 120.233 115.890 4.343 RESID 50 (T): HA 3.878 3.878 3.982 -0.104 RESID 50 (T): CA 66.427 66.427 66.246 0.182 RESID 50 (T): CB 68.223 68.223 68.244 -0.021 RESID 50 (T): H 7.539 7.539 7.884 -0.345 RESID 51 (V): N 121.320 121.320 120.310 1.010 RESID 51 (V): HA 3.090 3.090 3.561 -0.471 RESID 51 (V): CA 67.440 67.440 66.921 0.519 RESID 51 (V): CB 31.087 31.087 31.316 -0.229 RESID 51 (V): H 8.178 8.178 8.691 -0.513 RESID 52 (G): N 105.968 105.968 105.786 0.182 RESID 52 (G): CA 47.339 47.339 46.337 1.002 RESID 52 (G): H 8.004 8.004 7.843 0.161 RESID 53 (Q): N 120.486 120.486 118.122 2.364 RESID 53 (Q): HA 4.086 4.086 4.277 -0.191 RESID 53 (Q): CA 58.919 58.919 56.885 2.034 RESID 53 (Q): CB 27.867 27.867 29.469 -1.602 RESID 53 (Q): H 7.675 7.675 7.633 0.042 RESID 54 (L): N 121.901 121.901 116.150 5.751 RESID 54 (L): HA 4.049 4.049 4.548 -0.499 RESID 54 (L): CA 58.661 58.661 56.775 1.887 RESID 54 (L): CB 42.426 42.426 42.361 0.065 RESID 54 (L): H 8.038 8.038 7.226 0.812 RESID 55 (V): N 119.226 119.226 120.904 -1.678 RESID 55 (V): HA 3.543 3.543 3.690 -0.147 RESID 55 (V): CA 66.871 66.871 64.871 2.000 RESID 55 (V): CB 31.392 31.392 31.036 0.356 RESID 55 (V): H 8.375 8.375 8.511 -0.136 RESID 56 (N): N 117.987 117.987 117.310 0.677 RESID 56 (N): HA 4.473 4.473 4.501 -0.028 RESID 56 (N): CA 56.557 56.557 55.250 1.307 RESID 56 (N): CB 38.509 38.509 38.340 0.169 RESID 56 (N): H 7.521 7.521 8.387 -0.866 RESID 57 (E): N 121.765 121.765 119.976 1.789 RESID 57 (E): HA 4.070 4.070 4.242 -0.172 RESID 57 (E): CA 59.496 59.496 58.512 0.984 RESID 57 (E): CB 29.395 29.395 29.801 -0.406 RESID 57 (E): H 8.225 8.225 7.641 0.584 RESID 58 (A): N 123.779 123.779 121.886 1.893 RESID 58 (A): HA 3.874 3.874 4.268 -0.394 RESID 58 (A): CA 55.227 55.227 54.925 0.302 RESID 58 (A): CB 18.388 18.388 18.309 0.079 RESID 58 (A): H 8.659 8.659 7.445 1.214 RESID 59 (A): N 118.656 118.656 122.050 -3.394 RESID 59 (A): HA 3.819 3.819 3.961 -0.142 RESID 59 (A): CA 55.871 55.871 55.169 0.702 RESID 59 (A): CB 18.152 18.152 18.547 -0.395 RESID 59 (A): H 8.537 8.537 7.676 0.861 RESID 60 (R): N 117.701 117.701 118.657 -0.956 RESID 60 (R): HA 4.096 4.096 3.960 0.136 RESID 60 (R): CA 59.609 59.609 58.908 0.701 RESID 60 (R): CB 29.974 29.974 29.261 0.713 RESID 60 (R): H 7.923 7.923 7.735 0.188 RESID 61 (A): N 123.271 123.271 121.335 1.936 RESID 61 (A): HA 4.137 4.137 4.229 -0.092 RESID 61 (A): CA 54.912 54.912 54.050 0.862 RESID 61 (A): CB 18.304 18.304 18.547 -0.243 RESID 61 (A): H 8.044 8.044 7.502 0.542 RESID 62 (M): N 114.725 114.725 117.275 -2.550 RESID 62 (M): HA 4.297 4.297 4.187 0.110 RESID 62 (M): CA 56.392 56.392 57.462 -1.071 RESID 62 (M): CB 34.827 34.827 33.252 1.575 RESID 62 (M): H 7.710 7.710 8.149 -0.439 RESID 63 (G): N 108.268 108.268 106.359 1.909 RESID 63 (G): CA 46.079 46.079 45.595 0.484 RESID 63 (G): H 7.846 7.846 7.954 -0.108 RESID 64 (L): N 119.547 119.547 120.068 -0.521 RESID 64 (L): HA 4.526 4.526 4.603 -0.077 RESID 64 (L): CA 53.605 53.605 55.609 -2.004 RESID 64 (L): CB 43.784 43.784 42.452 1.332 RESID 64 (L): H 8.183 8.183 7.600 0.583 RESID 65 (S): N 115.418 115.418 114.240 1.178 RESID 65 (S): HA 4.328 4.328 4.123 0.205 RESID 65 (S): CA 58.319 58.319 59.973 -1.654 RESID 65 (S): CB 64.181 64.181 61.818 2.363 RESID 65 (S): H 8.302 8.302 8.469 -0.167 RESID 66 (A): N 124.266 124.266 123.484 0.782 RESID 66 (A): HA 4.212 4.212 4.464 -0.252 RESID 66 (A): CA 52.624 52.624 52.811 -0.187 RESID 66 (A): CB 19.309 19.309 19.490 -0.181 RESID 66 (A): H 8.262 8.262 7.974 0.288 RESID 67 (V): N 118.373 118.373 116.709 1.664 RESID 67 (V): HA 4.049 4.049 4.050 -0.001 RESID 67 (V): CA 62.010 62.010 63.511 -1.500 RESID 67 (V): CB 33.495 33.495 32.319 1.176 RESID 67 (V): H 7.949 7.949 7.313 0.636 RESID 68 (A): N 127.696 127.696 120.006 7.690 RESID 68 (A): HA 4.308 4.308 4.005 0.303 RESID 68 (A): CA 52.070 52.070 54.394 -2.324 RESID 68 (A): CB 19.220 19.220 17.660 1.560 RESID 68 (A): H 8.319 8.319 8.229 0.090 RESID 69 (M): N 120.285 120.285 113.749 6.536 RESID 69 (M): HA 4.664 4.664 5.084 -0.420 RESID 69 (M): CA 53.004 53.004 53.303 -0.299 RESID 69 (M): CB 32.678 32.678 34.189 -1.511 RESID 69 (M): H 8.224 8.224 7.980 0.244 RESID 70 (P): HA 4.446 4.446 4.418 0.028 RESID 70 (P): CA 63.452 63.452 64.528 -1.076 RESID 70 (P): CB 32.012 32.012 32.209 -0.197 RESID 71 (T): N 112.663 112.663 109.807 2.856 RESID 71 (T): HA 4.074 4.074 3.749 0.325 RESID 71 (T): CA 62.869 62.869 61.490 1.379 RESID 71 (T): CB 69.516 69.516 69.805 -0.289 RESID 71 (T): H 7.957 7.957 7.550 0.407 RESID 72 (N): N 120.054 120.054 119.134 0.920 RESID 72 (N): HA 4.695 4.695 3.962 0.733 RESID 72 (N): CA 52.856 52.856 55.858 -3.002 RESID 72 (N): CB 38.165 38.165 37.678 0.487 RESID 72 (N): H 8.227 8.227 8.207 0.020 RESID 73 (F): N 121.570 121.570 115.316 6.254 RESID 73 (F): HA 4.342 4.342 3.741 0.601 RESID 73 (F): CA 59.609 59.609 60.424 -0.815 RESID 73 (F): CB 39.000 39.000 36.756 2.244 RESID 73 (F): H 8.331 8.331 8.240 0.091 RESID 74 (A): N 121.047 121.047 122.052 -1.005 RESID 74 (A): HA 4.074 4.074 4.123 -0.049 RESID 74 (A): CA 54.705 54.705 54.927 -0.222 RESID 74 (A): CB 19.159 19.159 18.979 0.180 RESID 74 (A): H 8.163 8.163 8.048 0.115 RESID 75 (T): N 104.824 104.824 114.179 -9.355 RESID 75 (T): HA 4.475 4.475 4.337 0.138 RESID 75 (T): CA 60.669 60.669 61.543 -0.874 RESID 75 (T): CB 69.543 69.543 66.861 2.682 RESID 75 (T): H 7.581 7.581 8.220 -0.639 RESID 76 (A): N 124.548 124.548 126.000 -1.452 RESID 76 (A): HA 4.714 4.714 4.886 -0.172 RESID 76 (A): CA 52.929 52.929 50.539 2.390 RESID 76 (A): CB 20.661 20.661 22.358 -1.697 RESID 76 (A): H 7.689 7.689 8.037 -0.348 RESID 77 (T): N 108.654 108.654 110.577 -1.923 RESID 77 (T): HA 5.017 5.017 4.453 0.564 RESID 77 (T): CA 58.847 58.847 59.940 -1.093 RESID 77 (T): CB 73.369 73.369 71.863 1.506 RESID 77 (T): H 7.495 7.495 8.198 -0.703 RESID 78 (V): N 120.107 120.107 117.223 2.884 RESID 78 (V): HA 3.418 3.418 4.071 -0.653 RESID 78 (V): CA 67.446 67.446 66.536 0.910 RESID 78 (V): CB 31.949 31.949 31.599 0.350 RESID 78 (V): H 7.373 7.373 7.713 -0.340 RESID 79 (R): N 117.131 117.131 118.360 -1.229 RESID 79 (R): HA 3.877 3.877 4.191 -0.314 RESID 79 (R): CA 59.566 59.566 57.784 1.782 RESID 79 (R): CB 30.174 30.174 29.611 0.563 RESID 79 (R): H 8.518 8.518 7.976 0.542 RESID 80 (E): N 118.542 118.542 120.822 -2.280 RESID 80 (E): HA 4.033 4.033 4.181 -0.148 RESID 80 (E): CA 59.427 59.427 59.398 0.029 RESID 80 (E): CB 30.206 30.206 29.823 0.383 RESID 80 (E): H 7.847 7.847 8.096 -0.249 RESID 81 (M): N 119.630 119.630 119.086 0.544 RESID 81 (M): HA 4.158 4.158 4.176 -0.018 RESID 81 (M): CA 59.025 59.025 58.908 0.117 RESID 81 (M): CB 32.916 32.916 32.669 0.247 RESID 81 (M): H 8.211 8.211 8.378 -0.167 RESID 82 (A): N 120.463 120.463 121.731 -1.268 RESID 82 (A): HA 3.911 3.911 4.184 -0.273 RESID 82 (A): CA 56.004 56.004 54.315 1.689 RESID 82 (A): CB 18.430 18.430 18.482 -0.052 RESID 82 (A): H 7.978 7.978 7.613 0.365 RESID 83 (E): N 116.663 116.663 120.201 -3.538 RESID 83 (E): HA 4.034 4.034 3.866 0.168 RESID 83 (E): CA 59.476 59.476 59.962 -0.486 RESID 83 (E): CB 29.470 29.470 29.627 -0.157 RESID 83 (E): H 8.608 8.608 7.793 0.815 RESID 84 (A): N 122.742 122.742 121.040 1.702 RESID 84 (A): HA 4.241 4.241 4.006 0.235 RESID 84 (A): CA 54.970 54.970 55.287 -0.317 RESID 84 (A): CB 18.150 18.150 18.143 0.007 RESID 84 (A): H 7.918 7.918 7.870 0.048 RESID 85 (L): N 119.158 119.158 118.493 0.665 RESID 85 (L): HA 3.945 3.945 3.920 0.025 RESID 85 (L): CA 57.849 57.849 57.342 0.507 RESID 85 (L): CB 41.884 41.884 41.659 0.225 RESID 85 (L): H 7.692 7.692 7.831 -0.139 RESID 86 (E): N 118.441 118.441 120.442 -2.001 RESID 86 (E): HA 4.053 4.053 4.259 -0.206 RESID 86 (E): CA 59.131 59.131 58.913 0.218 RESID 86 (E): CB 29.868 29.868 29.389 0.479 RESID 86 (E): H 8.152 8.152 8.498 -0.346 RESID 87 (A): N 120.690 120.690 120.853 -0.163 RESID 87 (A): HA 4.139 4.139 4.367 -0.228 RESID 87 (A): CA 54.506 54.506 53.199 1.307 RESID 87 (A): CB 18.435 18.435 19.550 -1.115 RESID 87 (A): H 7.899 7.899 7.777 0.122 RESID 88 (R): N 117.642 117.642 120.354 -2.712 RESID 88 (R): HA 4.204 4.204 4.012 0.192 RESID 88 (R): CA 57.435 57.435 59.383 -1.948 RESID 88 (R): CB 30.106 30.106 29.798 0.308 RESID 88 (R): H 7.593 7.593 8.449 -0.856 RESID 89 (E): N 121.080 121.080 117.795 3.285 RESID 89 (E): HA 4.047 4.047 3.964 0.083 RESID 89 (E): CA 58.858 58.858 59.065 -0.207 RESID 89 (E): CB 29.912 29.912 29.113 0.799 RESID 89 (E): H 8.222 8.222 7.855 0.367 RESID 90 (R): N 117.834 117.834 118.064 -0.230 RESID 90 (R): HA 4.212 4.212 4.122 0.090 RESID 90 (R): CA 57.409 57.409 57.968 -0.559 RESID 90 (R): CB 30.906 30.906 30.669 0.237 RESID 90 (R): H 7.924 7.924 7.620 0.304 RESID 91 (E): N 118.786 118.786 118.478 0.308 RESID 91 (E): HA 4.254 4.254 4.426 -0.172 RESID 91 (E): CA 56.693 56.693 56.879 -0.186 RESID 91 (E): CB 30.416 30.416 31.986 -1.570 RESID 91 (E): H 7.749 7.749 7.870 -0.121 RESID 92 (A): N 125.247 125.247 128.470 -3.223 RESID 92 (A): HA 4.551 4.551 4.590 -0.039 RESID 92 (A): CA 51.073 51.073 52.843 -1.770 RESID 92 (A): CB 18.443 18.443 18.434 0.009 RESID 92 (A): H 7.888 7.888 8.291 -0.403 RESID 93 (P): HA 4.383 4.383 4.514 -0.131 RESID 93 (P): CA 63.744 63.744 63.189 0.555 RESID 93 (P): CB 32.122 32.122 32.316 -0.194 RESID 94 (H): N 118.597 118.597 118.934 -0.337 RESID 94 (H): HA 4.639 4.639 4.726 -0.087 RESID 94 (H): CA 56.044 56.044 55.758 0.286 RESID 94 (H): CB 29.789 29.789 30.000 -0.211 RESID 94 (H): H 8.392 8.392 8.597 -0.205 RESID 95 (L): N 123.443 123.443 116.775 6.668 RESID 95 (L): HA 4.287 4.287 4.705 -0.418 RESID 95 (L): CA 55.233 55.233 54.131 1.102 RESID 95 (L): CB 42.710 42.710 42.747 -0.037 RESID 95 (L): H 8.061 8.061 7.927 0.134 RESID 96 (E): N 121.295 121.295 118.699 2.596 RESID 96 (E): HA 4.176 4.176 4.785 -0.609 RESID 96 (E): CA 56.706 56.706 55.325 1.381 RESID 96 (E): CB 30.319 30.319 31.420 -1.101 RESID 96 (E): H 8.346 8.346 8.343 0.003 RESID 97 (H): N 119.932 119.932 116.920 3.012 RESID 97 (H): HA 4.555 4.555 4.809 -0.254 RESID 97 (H): CA 56.042 56.042 55.804 0.238 RESID 97 (H): H 8.251 8.251 8.735 -0.484 RESID 98 (H): N 125.446 125.446 117.224 8.222 RESID 98 (H): HA 4.363 4.363 4.804 -0.441 RESID 98 (H): CA 57.303 57.303 55.961 1.342 RESID 98 (H): CB 30.319 30.319 29.411 0.908 RESID 98 (H): H 8.054 8.054 8.815 -0.761 N HA C CA CB H RESID 4 (A): 0.861 -0.165 ----- 0.915 -0.769 0.003 RESID 5 (D): -3.506 -0.003 ----- -0.900 1.821 -0.196 RESID 6 (D): 1.623 -0.127 ----- 1.703 -0.941 0.092 RESID 7 (T): 1.677 0.087 ----- -1.321 1.601 -0.282 RESID 8 (A): -2.457 -0.023 ----- -0.388 -0.680 -0.564 RESID 9 (L): 3.180 -0.073 ----- -2.726 -0.152 0.185 RESID 10 (P): ----- -0.148 ----- 0.349 -0.261 ----- RESID 11 (A): -0.569 -0.396 ----- 0.691 -1.661 0.176 RESID 12 (A): -0.066 0.064 ----- -0.411 0.840 0.125 RESID 13 (T): -0.751 0.181 ----- -0.793 2.296 -0.094 RESID 14 (G): 2.214 ----- ----- 0.770 ----- 0.271 RESID 15 (A): -3.746 0.260 ----- 1.240 2.327 0.499 RESID 16 (L): -2.257 -0.168 ----- 0.581 0.350 0.015 RESID 17 (E): 0.339 -0.202 ----- 1.806 0.431 -0.294 RESID 18 (L): 1.519 0.023 ----- 0.518 0.263 0.164 RESID 19 (V): 1.920 -0.377 ----- 1.498 0.092 0.805 RESID 20 (R): -0.102 -0.692 ----- 4.030 2.748 0.350 RESID 21 (H): -1.725 -0.424 ----- 3.622 -3.698 -0.634 RESID 22 (L): -0.441 -0.054 ----- 0.582 1.256 0.381 RESID 23 (V): 0.270 -0.276 ----- 0.560 0.128 1.470 RESID 24 (A): -1.150 -0.130 ----- 0.733 -0.383 -0.091 RESID 25 (E): -1.508 -0.240 ----- 0.878 0.740 -0.339 RESID 26 (R): 0.048 -0.073 ----- 0.824 -0.294 0.200 RESID 27 (A): -0.925 -0.085 ----- -0.830 -1.877 0.640 RESID 28 (E): -0.841 -0.532 ----- -0.221 -3.618 -0.354 RESID 29 (L): -0.778 -0.084 ----- -0.152 -0.184 -0.172 RESID 30 (P): ----- -0.004 ----- -0.317 1.830 ----- RESID 31 (V): 3.050 -0.326 ----- 1.323 0.286 0.196 RESID 32 (E): -5.669 -0.632 ----- 2.470 -1.678 0.620 RESID 33 (V): -9.194 0.033 ----- 0.131 1.772 -0.702 RESID 34 (L): -2.280 -0.644 ----- 1.384 -1.085 -0.561 RESID 35 (R): 0.337 0.378 ----- -2.477 1.182 -0.077 RESID 36 (D): 7.817 -0.479 ----- 1.890 -1.235 0.353 RESID 37 (D): -6.146 -0.096 ----- -0.835 -0.829 -0.325 RESID 38 (S): 0.254 -0.197 ----- 3.106 1.409 -0.613 RESID 39 (R): -1.076 0.390 ----- -1.047 -0.080 2.344 RESID 40 (F): 5.484 -0.828 ----- 4.269 1.802 -0.721 RESID 41 (L): 0.021 0.356 ----- 2.343 -1.814 0.985 RESID 42 (D): -5.025 -0.229 ----- 2.094 0.272 0.150 RESID 43 (D): -8.560 0.425 ----- -0.115 0.965 -0.988 RESID 44 (L): -3.024 0.179 ----- -2.134 -0.924 -0.442 RESID 45 (H): -2.362 0.207 ----- -0.834 -2.131 -0.605 RESID 46 (M): -3.790 -0.207 ----- 0.684 -1.807 0.365 RESID 47 (S): 2.408 -0.397 ----- -0.089 0.064 0.165 RESID 48 (S): -0.508 -0.422 ----- 0.036 -0.801 0.215 RESID 49 (I): 1.134 -0.074 ----- -0.490 1.966 -0.443 RESID 50 (T): 4.343 -0.104 ----- 0.182 -0.021 -0.345 RESID 51 (V): 1.010 -0.471 ----- 0.519 -0.229 -0.513 RESID 52 (G): 0.182 ----- ----- 1.002 ----- 0.161 RESID 53 (Q): 2.364 -0.191 ----- 2.034 -1.602 0.042 RESID 54 (L): 5.751 -0.499 ----- 1.887 0.065 0.812 RESID 55 (V): -1.678 -0.147 ----- 2.000 0.356 -0.136 RESID 56 (N): 0.677 -0.028 ----- 1.307 0.169 -0.866 RESID 57 (E): 1.789 -0.172 ----- 0.984 -0.406 0.584 RESID 58 (A): 1.893 -0.394 ----- 0.302 0.079 1.214 RESID 59 (A): -3.394 -0.142 ----- 0.702 -0.395 0.861 RESID 60 (R): -0.956 0.136 ----- 0.701 0.713 0.188 RESID 61 (A): 1.936 -0.092 ----- 0.862 -0.243 0.542 RESID 62 (M): -2.550 0.110 ----- -1.071 1.575 -0.439 RESID 63 (G): 1.909 ----- ----- 0.484 ----- -0.108 RESID 64 (L): -0.521 -0.077 ----- -2.004 1.332 0.583 RESID 65 (S): 1.178 0.205 ----- -1.654 2.363 -0.167 RESID 66 (A): 0.782 -0.252 ----- -0.187 -0.181 0.288 RESID 67 (V): 1.664 -0.001 ----- -1.500 1.176 0.636 RESID 68 (A): 7.690 0.303 ----- -2.324 1.560 0.090 RESID 69 (M): 6.536 -0.420 ----- -0.299 -1.511 0.244 RESID 70 (P): ----- 0.028 ----- -1.076 -0.197 ----- RESID 71 (T): 2.856 0.325 ----- 1.379 -0.289 0.407 RESID 72 (N): 0.920 0.733 ----- -3.002 0.487 0.020 RESID 73 (F): 6.254 0.601 ----- -0.815 2.244 0.091 RESID 74 (A): -1.005 -0.049 ----- -0.222 0.180 0.115 RESID 75 (T): -9.355 0.138 ----- -0.874 2.682 -0.639 RESID 76 (A): -1.452 -0.172 ----- 2.390 -1.697 -0.348 RESID 77 (T): -1.923 0.564 ----- -1.093 1.506 -0.703 RESID 78 (V): 2.884 -0.653 ----- 0.910 0.350 -0.340 RESID 79 (R): -1.229 -0.314 ----- 1.782 0.563 0.542 RESID 80 (E): -2.280 -0.148 ----- 0.029 0.383 -0.249 RESID 81 (M): 0.544 -0.018 ----- 0.117 0.247 -0.167 RESID 82 (A): -1.268 -0.273 ----- 1.689 -0.052 0.365 RESID 83 (E): -3.538 0.168 ----- -0.486 -0.157 0.815 RESID 84 (A): 1.702 0.235 ----- -0.317 0.007 0.048 RESID 85 (L): 0.665 0.025 ----- 0.507 0.225 -0.139 RESID 86 (E): -2.001 -0.206 ----- 0.218 0.479 -0.346 RESID 87 (A): -0.163 -0.228 ----- 1.307 -1.115 0.122 RESID 88 (R): -2.712 0.192 ----- -1.948 0.308 -0.856 RESID 89 (E): 3.285 0.083 ----- -0.207 0.799 0.367 RESID 90 (R): -0.230 0.090 ----- -0.559 0.237 0.304 RESID 91 (E): 0.308 -0.172 ----- -0.186 -1.570 -0.121 RESID 92 (A): -3.223 -0.039 ----- -1.770 0.009 -0.403 RESID 93 (P): ----- -0.131 ----- 0.555 -0.194 ----- RESID 94 (H): -0.337 -0.087 ----- 0.286 -0.211 -0.205 RESID 95 (L): 6.668 -0.418 ----- 1.102 -0.037 0.134 RESID 96 (E): 2.596 -0.609 ----- 1.381 -1.101 0.003 RESID 97 (H): 3.012 -0.254 ----- 0.238 ----- -0.484 RESID 98 (H): 8.222 -0.441 ----- 1.342 0.908 -0.761 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 91 Average Difference: -0.060 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 99 Average Difference: 0.092 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.435 ppm Count: 96 Average Difference: -0.336 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 91 Average Difference: -0.103 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 91 Average Difference: -0.039 +/- 0.541 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.321 4.321 4.390 -0.069 RESID 3 (R): CA 56.560 56.560 56.532 0.028 RESID 4 (A): N 125.797 125.797 122.860 2.937 RESID 4 (A): HA 4.283 4.283 4.588 -0.305 RESID 4 (A): CA 52.900 52.900 52.257 0.643 RESID 4 (A): CB 19.411 19.411 19.946 -0.535 RESID 4 (A): H 8.563 8.563 8.166 0.397 RESID 5 (D): N 118.416 118.416 118.105 0.311 RESID 5 (D): HA 4.584 4.584 4.744 -0.160 RESID 5 (D): CA 54.337 54.337 52.875 1.462 RESID 5 (D): CB 41.186 41.186 41.883 -0.697 RESID 5 (D): H 8.208 8.208 8.034 0.174 RESID 6 (D): N 120.632 120.632 121.848 -1.216 RESID 6 (D): HA 4.578 4.578 4.474 0.104 RESID 6 (D): CA 54.589 54.589 54.776 -0.187 RESID 6 (D): CB 41.239 41.239 42.115 -0.876 RESID 6 (D): H 8.140 8.140 8.511 -0.371 RESID 7 (T): N 113.693 113.693 112.134 1.559 RESID 7 (T): HA 4.245 4.245 4.497 -0.252 RESID 7 (T): CA 62.392 62.392 61.671 0.721 RESID 7 (T): CB 69.721 69.721 68.929 0.792 RESID 7 (T): H 8.045 8.045 8.144 -0.099 RESID 8 (A): N 126.414 126.414 123.569 2.845 RESID 8 (A): HA 4.314 4.314 4.449 -0.135 RESID 8 (A): CA 52.253 52.253 52.665 -0.412 RESID 8 (A): CB 19.464 19.464 19.917 -0.453 RESID 8 (A): H 8.139 8.139 7.623 0.516 RESID 9 (L): N 122.921 122.921 115.926 6.995 RESID 9 (L): HA 4.559 4.559 5.005 -0.446 RESID 9 (L): CA 53.088 53.088 52.887 0.201 RESID 9 (L): CB 41.929 41.929 42.217 -0.288 RESID 9 (L): H 8.113 8.113 7.690 0.423 RESID 10 (P): HA 4.367 4.367 4.337 0.030 RESID 10 (P): CA 63.373 63.373 63.719 -0.346 RESID 10 (P): CB 31.975 31.975 32.059 -0.084 RESID 11 (A): N 124.349 124.349 119.590 4.759 RESID 11 (A): HA 4.262 4.262 4.359 -0.097 RESID 11 (A): CA 52.496 52.496 51.404 1.092 RESID 11 (A): CB 19.424 19.424 20.058 -0.634 RESID 11 (A): H 8.317 8.317 7.395 0.922 RESID 12 (A): N 123.291 123.291 123.154 0.137 RESID 12 (A): HA 4.380 4.380 4.551 -0.171 RESID 12 (A): CA 52.461 52.461 51.791 0.670 RESID 12 (A): CB 19.557 19.557 19.062 0.495 RESID 12 (A): H 8.287 8.287 8.233 0.054 RESID 13 (T): N 112.758 112.758 115.605 -2.847 RESID 13 (T): HA 4.350 4.350 4.152 0.198 RESID 13 (T): CA 62.074 62.074 63.146 -1.072 RESID 13 (T): CB 70.070 70.070 68.284 1.786 RESID 13 (T): H 8.074 8.074 8.518 -0.444 RESID 14 (G): N 110.774 110.774 112.710 -1.936 RESID 14 (G): CA 45.692 45.692 45.545 0.147 RESID 14 (G): H 8.405 8.405 7.865 0.540 RESID 15 (A): N 124.127 124.127 128.371 -4.244 RESID 15 (A): HA 4.137 4.137 3.915 0.222 RESID 15 (A): CA 55.368 55.368 53.876 1.492 RESID 15 (A): CB 20.100 20.100 17.743 2.357 RESID 15 (A): H 8.866 8.866 8.342 0.524 RESID 16 (L): N 118.013 118.013 122.387 -4.374 RESID 16 (L): HA 3.870 3.870 4.016 -0.146 RESID 16 (L): CA 58.820 58.820 58.108 0.712 RESID 16 (L): CB 41.332 41.332 41.249 0.083 RESID 16 (L): H 8.414 8.414 8.299 0.115 RESID 17 (E): N 117.730 117.730 117.287 0.443 RESID 17 (E): HA 3.978 3.978 4.162 -0.184 RESID 17 (E): CA 59.909 59.909 58.138 1.771 RESID 17 (E): CB 29.212 29.212 28.713 0.499 RESID 17 (E): H 8.088 8.088 8.431 -0.343 RESID 18 (L): N 121.355 121.355 121.219 0.136 RESID 18 (L): HA 4.165 4.165 4.079 0.086 RESID 18 (L): CA 58.469 58.469 57.966 0.503 RESID 18 (L): CB 42.459 42.459 42.169 0.290 RESID 18 (L): H 7.767 7.767 7.439 0.328 RESID 19 (V): N 118.522 118.522 116.951 1.571 RESID 19 (V): HA 3.424 3.424 3.763 -0.339 RESID 19 (V): CA 67.958 67.958 66.100 1.858 RESID 19 (V): CB 31.922 31.922 31.943 -0.021 RESID 19 (V): H 8.661 8.661 7.741 0.920 RESID 20 (R): N 117.959 117.959 117.790 0.169 RESID 20 (R): HA 3.576 3.576 4.283 -0.707 RESID 20 (R): CA 60.994 60.994 56.943 4.051 RESID 20 (R): CB 30.703 30.703 28.113 2.590 RESID 20 (R): H 8.705 8.705 8.275 0.430 RESID 21 (H): N 115.245 115.245 116.967 -1.722 RESID 21 (H): HA 4.144 4.144 4.574 -0.430 RESID 21 (H): CA 60.536 60.536 57.127 3.409 RESID 21 (H): CB 29.099 29.099 32.733 -3.634 RESID 21 (H): H 7.811 7.811 8.363 -0.552 RESID 22 (L): N 119.884 119.884 120.305 -0.421 RESID 22 (L): HA 4.078 4.078 4.100 -0.022 RESID 22 (L): CA 58.164 58.164 58.081 0.083 RESID 22 (L): CB 42.889 42.889 41.946 0.943 RESID 22 (L): H 8.301 8.301 7.707 0.594 RESID 23 (V): N 119.391 119.391 118.430 0.961 RESID 23 (V): HA 3.429 3.429 3.723 -0.294 RESID 23 (V): CA 67.179 67.179 66.300 0.879 RESID 23 (V): CB 31.366 31.366 31.425 -0.059 RESID 23 (V): H 8.897 8.897 7.526 1.371 RESID 24 (A): N 121.610 121.610 121.777 -0.167 RESID 24 (A): HA 3.851 3.851 4.044 -0.193 RESID 24 (A): CA 55.944 55.944 55.270 0.674 RESID 24 (A): CB 18.042 18.042 18.145 -0.103 RESID 24 (A): H 8.276 8.276 7.807 0.469 RESID 25 (E): N 114.822 114.822 116.512 -1.690 RESID 25 (E): HA 4.042 4.042 4.294 -0.252 RESID 25 (E): CA 59.255 59.255 58.550 0.706 RESID 25 (E): CB 29.951 29.951 29.034 0.917 RESID 25 (E): H 7.693 7.693 8.041 -0.348 RESID 26 (R): N 118.510 118.510 116.970 1.540 RESID 26 (R): HA 4.252 4.252 4.338 -0.086 RESID 26 (R): CA 57.090 57.090 56.530 0.560 RESID 26 (R): CB 30.080 30.080 30.898 -0.818 RESID 26 (R): H 7.783 7.783 7.841 -0.058 RESID 27 (A): N 120.375 120.375 120.663 -0.288 RESID 27 (A): HA 4.342 4.342 4.530 -0.188 RESID 27 (A): CA 52.134 52.134 50.980 1.154 RESID 27 (A): CB 19.283 19.283 19.831 -0.548 RESID 27 (A): H 8.638 8.638 7.728 0.910 RESID 28 (E): N 115.494 115.494 117.732 -2.238 RESID 28 (E): HA 3.873 3.873 4.037 -0.164 RESID 28 (E): CA 56.940 56.940 57.247 -0.307 RESID 28 (E): CB 27.058 27.058 28.121 -1.063 RESID 28 (E): H 7.734 7.734 8.399 -0.665 RESID 29 (L): N 119.978 119.978 120.788 -0.810 RESID 29 (L): HA 4.898 4.898 4.811 0.087 RESID 29 (L): CA 51.498 51.498 51.796 -0.298 RESID 29 (L): CB 45.348 45.348 45.588 -0.240 RESID 29 (L): H 8.075 8.075 7.629 0.446 RESID 30 (P): HA 4.461 4.461 4.467 -0.006 RESID 30 (P): CA 62.524 62.524 62.934 -0.410 RESID 30 (P): CB 32.015 32.015 30.324 1.691 RESID 31 (V): N 123.773 123.773 120.227 3.546 RESID 31 (V): HA 3.540 3.540 3.783 -0.243 RESID 31 (V): CA 65.493 65.493 64.123 1.370 RESID 31 (V): CB 31.865 31.865 31.604 0.261 RESID 31 (V): H 8.432 8.432 7.916 0.516 RESID 32 (E): N 117.215 117.215 122.383 -5.168 RESID 32 (E): HA 4.053 4.053 4.648 -0.595 RESID 32 (E): CA 59.131 59.131 57.022 2.109 RESID 32 (E): CB 28.781 28.781 30.385 -1.604 RESID 32 (E): H 8.971 8.971 8.167 0.804 RESID 33 (V): N 113.611 113.611 121.298 -7.687 RESID 33 (V): HA 4.214 4.214 4.091 0.123 RESID 33 (V): CA 61.795 61.795 62.360 -0.565 RESID 33 (V): CB 32.094 32.094 31.851 0.243 RESID 33 (V): H 7.470 7.470 7.787 -0.317 RESID 34 (L): N 123.533 123.533 120.508 3.025 RESID 34 (L): HA 4.114 4.114 4.135 -0.021 RESID 34 (L): CA 54.877 54.877 55.289 -0.412 RESID 34 (L): CB 42.590 42.590 42.046 0.544 RESID 34 (L): H 7.300 7.300 7.759 -0.459 RESID 35 (R): N 125.820 125.820 124.062 1.758 RESID 35 (R): HA 4.578 4.578 4.308 0.270 RESID 35 (R): CA 54.619 54.619 55.410 -0.791 RESID 35 (R): CB 31.909 31.909 31.336 0.573 RESID 35 (R): H 8.415 8.415 7.998 0.417 RESID 36 (D): N 123.211 123.211 116.986 6.225 RESID 36 (D): HA 4.156 4.156 4.700 -0.544 RESID 36 (D): CA 57.258 57.258 55.215 2.043 RESID 36 (D): CB 40.400 40.400 41.552 -1.152 RESID 36 (D): H 8.880 8.880 8.716 0.164 RESID 37 (D): N 112.390 112.390 119.048 -6.658 RESID 37 (D): HA 4.614 4.614 4.754 -0.140 RESID 37 (D): CA 52.651 52.651 53.871 -1.220 RESID 37 (D): CB 40.100 40.100 41.049 -0.949 RESID 37 (D): H 7.800 7.800 8.330 -0.530 RESID 38 (S): N 116.534 116.534 116.691 -0.157 RESID 38 (S): HA 4.147 4.147 4.367 -0.220 RESID 38 (S): CA 61.186 61.186 58.063 3.123 RESID 38 (S): CB 63.946 63.946 62.503 1.443 RESID 38 (S): H 7.376 7.376 7.912 -0.536 RESID 39 (R): N 124.337 124.337 124.853 -0.516 RESID 39 (R): HA 4.521 4.521 4.191 0.331 RESID 39 (R): CA 55.049 55.049 55.945 -0.896 RESID 39 (R): CB 30.723 30.723 30.946 -0.223 RESID 39 (R): H 10.095 10.095 7.769 2.326 RESID 40 (F): N 122.834 122.834 119.045 3.789 RESID 40 (F): HA 3.916 3.916 4.662 -0.746 RESID 40 (F): CA 62.869 62.869 59.097 3.772 RESID 40 (F): CB 39.662 39.662 38.131 1.531 RESID 40 (F): H 7.498 7.498 8.062 -0.564 RESID 41 (L): N 117.682 117.682 117.526 0.156 RESID 41 (L): HA 4.519 4.519 4.484 0.035 RESID 41 (L): CA 58.111 58.111 56.283 1.828 RESID 41 (L): CB 41.087 41.087 42.885 -1.798 RESID 41 (L): H 8.619 8.619 7.831 0.788 RESID 42 (D): N 114.800 114.800 119.558 -4.758 RESID 42 (D): HA 4.185 4.185 4.394 -0.209 RESID 42 (D): CA 57.713 57.713 56.536 1.177 RESID 42 (D): CB 41.206 41.206 41.129 0.077 RESID 42 (D): H 8.239 8.239 8.327 -0.088 RESID 43 (D): N 111.125 111.125 119.202 -8.077 RESID 43 (D): HA 4.915 4.915 4.571 0.344 RESID 43 (D): CA 56.105 56.105 55.698 0.407 RESID 43 (D): CB 41.703 41.703 41.191 0.512 RESID 43 (D): H 7.355 7.355 8.243 -0.888 RESID 44 (L): N 114.924 114.924 116.915 -1.991 RESID 44 (L): HA 4.273 4.273 4.058 0.215 RESID 44 (L): CA 54.480 54.480 56.597 -2.117 RESID 44 (L): CB 41.671 41.671 42.690 -1.019 RESID 44 (L): H 7.172 7.172 7.604 -0.432 RESID 45 (H): N 114.429 114.429 114.514 -0.085 RESID 45 (H): HA 4.581 4.581 4.243 0.338 RESID 45 (H): CA 56.189 56.189 55.810 0.379 RESID 45 (H): CB 26.073 26.073 28.674 -2.602 RESID 45 (H): H 7.308 7.308 7.916 -0.608 RESID 46 (M): N 118.597 118.597 121.710 -3.113 RESID 46 (M): HA 4.614 4.614 4.846 -0.232 RESID 46 (M): CA 55.646 55.646 54.304 1.342 RESID 46 (M): CB 35.501 35.501 37.028 -1.527 RESID 46 (M): H 8.618 8.618 8.485 0.133 RESID 47 (S): N 116.110 116.110 113.313 2.797 RESID 47 (S): HA 4.559 4.559 4.887 -0.328 RESID 47 (S): CA 56.696 56.696 56.835 -0.139 RESID 47 (S): CB 65.888 65.888 66.333 -0.445 RESID 47 (S): H 8.446 8.446 8.281 0.165 RESID 48 (S): N 116.756 116.756 118.149 -1.393 RESID 48 (S): HA 3.701 3.701 4.235 -0.534 RESID 48 (S): CA 62.260 62.260 62.396 -0.136 RESID 48 (S): CB 62.289 62.289 63.013 -0.724 RESID 48 (S): H 8.948 8.948 8.801 0.147 RESID 49 (I): N 122.227 122.227 121.359 0.868 RESID 49 (I): HA 3.806 3.806 3.735 0.071 RESID 49 (I): CA 64.215 64.215 65.161 -0.946 RESID 49 (I): CB 38.059 38.059 37.054 1.005 RESID 49 (I): H 7.595 7.595 8.010 -0.415 RESID 50 (T): N 120.233 120.233 115.639 4.594 RESID 50 (T): HA 3.878 3.878 3.946 -0.068 RESID 50 (T): CA 66.427 66.427 66.336 0.091 RESID 50 (T): CB 68.223 68.223 68.045 0.178 RESID 50 (T): H 7.539 7.539 7.766 -0.227 RESID 51 (V): N 121.320 121.320 120.460 0.860 RESID 51 (V): HA 3.090 3.090 3.568 -0.478 RESID 51 (V): CA 67.440 67.440 66.998 0.442 RESID 51 (V): CB 31.087 31.087 31.241 -0.154 RESID 51 (V): H 8.178 8.178 8.555 -0.377 RESID 52 (G): N 105.968 105.968 105.396 0.572 RESID 52 (G): CA 47.339 47.339 46.505 0.834 RESID 52 (G): H 8.004 8.004 7.666 0.338 RESID 53 (Q): N 120.486 120.486 118.875 1.611 RESID 53 (Q): HA 4.086 4.086 4.222 -0.136 RESID 53 (Q): CA 58.919 58.919 57.426 1.493 RESID 53 (Q): CB 27.867 27.867 29.284 -1.417 RESID 53 (Q): H 7.675 7.675 7.681 -0.006 RESID 54 (L): N 121.901 121.901 117.502 4.399 RESID 54 (L): HA 4.049 4.049 4.472 -0.423 RESID 54 (L): CA 58.661 58.661 57.288 1.373 RESID 54 (L): CB 42.426 42.426 42.001 0.425 RESID 54 (L): H 8.038 8.038 7.390 0.648 RESID 55 (V): N 119.226 119.226 120.415 -1.189 RESID 55 (V): HA 3.543 3.543 3.676 -0.133 RESID 55 (V): CA 66.871 66.871 65.074 1.797 RESID 55 (V): CB 31.392 31.392 30.907 0.485 RESID 55 (V): H 8.375 8.375 8.543 -0.168 RESID 56 (N): N 117.987 117.987 117.329 0.658 RESID 56 (N): HA 4.473 4.473 4.470 0.003 RESID 56 (N): CA 56.557 56.557 56.107 0.450 RESID 56 (N): CB 38.509 38.509 38.412 0.097 RESID 56 (N): H 7.521 7.521 8.383 -0.862 RESID 57 (E): N 121.765 121.765 120.054 1.711 RESID 57 (E): HA 4.070 4.070 4.198 -0.128 RESID 57 (E): CA 59.496 59.496 58.668 0.828 RESID 57 (E): CB 29.395 29.395 29.726 -0.331 RESID 57 (E): H 8.225 8.225 7.645 0.580 RESID 58 (A): N 123.779 123.779 121.542 2.237 RESID 58 (A): HA 3.874 3.874 4.260 -0.386 RESID 58 (A): CA 55.227 55.227 54.778 0.449 RESID 58 (A): CB 18.388 18.388 18.266 0.122 RESID 58 (A): H 8.659 8.659 7.509 1.150 RESID 59 (A): N 118.656 118.656 121.579 -2.923 RESID 59 (A): HA 3.819 3.819 3.981 -0.162 RESID 59 (A): CA 55.871 55.871 54.628 1.243 RESID 59 (A): CB 18.152 18.152 18.287 -0.135 RESID 59 (A): H 8.537 8.537 7.595 0.942 RESID 60 (R): N 117.701 117.701 119.045 -1.344 RESID 60 (R): HA 4.096 4.096 3.903 0.193 RESID 60 (R): CA 59.609 59.609 59.483 0.126 RESID 60 (R): CB 29.974 29.974 30.322 -0.348 RESID 60 (R): H 7.923 7.923 7.599 0.324 RESID 61 (A): N 123.271 123.271 120.785 2.486 RESID 61 (A): HA 4.137 4.137 4.092 0.045 RESID 61 (A): CA 54.912 54.912 54.492 0.420 RESID 61 (A): CB 18.304 18.304 18.426 -0.122 RESID 61 (A): H 8.044 8.044 7.473 0.571 RESID 62 (M): N 114.725 114.725 116.020 -1.295 RESID 62 (M): HA 4.297 4.297 4.203 0.094 RESID 62 (M): CA 56.392 56.392 56.608 -0.216 RESID 62 (M): CB 34.827 34.827 33.005 1.822 RESID 62 (M): H 7.710 7.710 7.752 -0.042 RESID 63 (G): N 108.268 108.268 107.664 0.604 RESID 63 (G): CA 46.079 46.079 45.229 0.850 RESID 63 (G): H 7.846 7.846 7.622 0.224 RESID 64 (L): N 119.547 119.547 119.705 -0.158 RESID 64 (L): HA 4.526 4.526 4.613 -0.087 RESID 64 (L): CA 53.605 53.605 53.751 -0.146 RESID 64 (L): CB 43.784 43.784 43.177 0.607 RESID 64 (L): H 8.183 8.183 7.783 0.400 RESID 65 (S): N 115.418 115.418 113.695 1.723 RESID 65 (S): HA 4.328 4.328 4.459 -0.131 RESID 65 (S): CA 58.319 58.319 58.796 -0.477 RESID 65 (S): CB 64.181 64.181 63.408 0.773 RESID 65 (S): H 8.302 8.302 8.205 0.097 RESID 66 (A): N 124.266 124.266 124.111 0.155 RESID 66 (A): HA 4.212 4.212 4.578 -0.366 RESID 66 (A): CA 52.624 52.624 52.561 0.063 RESID 66 (A): CB 19.309 19.309 19.197 0.112 RESID 66 (A): H 8.262 8.262 8.131 0.131 RESID 67 (V): N 118.373 118.373 118.694 -0.321 RESID 67 (V): HA 4.049 4.049 4.007 0.042 RESID 67 (V): CA 62.010 62.010 62.635 -0.625 RESID 67 (V): CB 33.495 33.495 31.823 1.673 RESID 67 (V): H 7.949 7.949 7.429 0.520 RESID 68 (A): N 127.696 127.696 122.764 4.932 RESID 68 (A): HA 4.308 4.308 4.018 0.290 RESID 68 (A): CA 52.070 52.070 52.882 -0.812 RESID 68 (A): CB 19.220 19.220 17.430 1.790 RESID 68 (A): H 8.319 8.319 8.041 0.278 RESID 69 (M): N 120.285 120.285 118.502 1.783 RESID 69 (M): HA 4.664 4.664 4.143 0.521 RESID 69 (M): CA 53.004 53.004 55.342 -2.337 RESID 69 (M): CB 32.678 32.678 31.723 0.955 RESID 69 (M): H 8.224 8.224 8.393 -0.169 RESID 70 (P): HA 4.446 4.446 4.483 -0.037 RESID 70 (P): CA 63.452 63.452 65.023 -1.571 RESID 70 (P): CB 32.012 32.012 32.382 -0.370 RESID 71 (T): N 112.663 112.663 109.249 3.414 RESID 71 (T): HA 4.074 4.074 3.812 0.262 RESID 71 (T): CA 62.869 62.869 61.002 1.867 RESID 71 (T): CB 69.516 69.516 69.293 0.223 RESID 71 (T): H 7.957 7.957 7.398 0.559 RESID 72 (N): N 120.054 120.054 118.805 1.249 RESID 72 (N): HA 4.695 4.695 3.920 0.775 RESID 72 (N): CA 52.856 52.856 56.135 -3.279 RESID 72 (N): CB 38.165 38.165 37.542 0.623 RESID 72 (N): H 8.227 8.227 8.222 0.005 RESID 73 (F): N 121.570 121.570 115.378 6.192 RESID 73 (F): HA 4.342 4.342 3.717 0.625 RESID 73 (F): CA 59.609 59.609 60.396 -0.787 RESID 73 (F): CB 39.000 39.000 36.744 2.256 RESID 73 (F): H 8.331 8.331 8.189 0.142 RESID 74 (A): N 121.047 121.047 122.122 -1.075 RESID 74 (A): HA 4.074 4.074 4.152 -0.078 RESID 74 (A): CA 54.705 54.705 54.931 -0.226 RESID 74 (A): CB 19.159 19.159 18.995 0.164 RESID 74 (A): H 8.163 8.163 8.065 0.098 RESID 75 (T): N 104.824 104.824 113.219 -8.395 RESID 75 (T): HA 4.475 4.475 4.316 0.159 RESID 75 (T): CA 60.669 60.669 61.411 -0.742 RESID 75 (T): CB 69.543 69.543 66.373 3.170 RESID 75 (T): H 7.581 7.581 8.304 -0.723 RESID 76 (A): N 124.548 124.548 128.889 -4.341 RESID 76 (A): HA 4.714 4.714 4.980 -0.266 RESID 76 (A): CA 52.929 52.929 50.356 2.573 RESID 76 (A): CB 20.661 20.661 22.435 -1.774 RESID 76 (A): H 7.689 7.689 8.090 -0.401 RESID 77 (T): N 108.654 108.654 110.267 -1.613 RESID 77 (T): HA 5.017 5.017 4.455 0.562 RESID 77 (T): CA 58.847 58.847 59.682 -0.835 RESID 77 (T): CB 73.369 73.369 72.401 0.968 RESID 77 (T): H 7.495 7.495 8.106 -0.611 RESID 78 (V): N 120.107 120.107 116.550 3.557 RESID 78 (V): HA 3.418 3.418 4.047 -0.629 RESID 78 (V): CA 67.446 67.446 66.314 1.132 RESID 78 (V): CB 31.949 31.949 31.342 0.607 RESID 78 (V): H 7.373 7.373 7.711 -0.338 RESID 79 (R): N 117.131 117.131 118.891 -1.760 RESID 79 (R): HA 3.877 3.877 4.179 -0.302 RESID 79 (R): CA 59.566 59.566 58.160 1.406 RESID 79 (R): CB 30.174 30.174 29.690 0.484 RESID 79 (R): H 8.518 8.518 8.285 0.233 RESID 80 (E): N 118.542 118.542 120.761 -2.219 RESID 80 (E): HA 4.033 4.033 4.153 -0.120 RESID 80 (E): CA 59.427 59.427 59.363 0.064 RESID 80 (E): CB 30.206 30.206 29.768 0.438 RESID 80 (E): H 7.847 7.847 8.153 -0.306 RESID 81 (M): N 119.630 119.630 119.276 0.354 RESID 81 (M): HA 4.158 4.158 4.146 0.012 RESID 81 (M): CA 59.025 59.025 59.078 -0.053 RESID 81 (M): CB 32.916 32.916 32.712 0.204 RESID 81 (M): H 8.211 8.211 8.309 -0.098 RESID 82 (A): N 120.463 120.463 121.225 -0.762 RESID 82 (A): HA 3.911 3.911 4.169 -0.258 RESID 82 (A): CA 56.004 56.004 54.537 1.467 RESID 82 (A): CB 18.430 18.430 18.318 0.112 RESID 82 (A): H 7.978 7.978 7.579 0.399 RESID 83 (E): N 116.663 116.663 120.047 -3.384 RESID 83 (E): HA 4.034 4.034 3.859 0.175 RESID 83 (E): CA 59.476 59.476 59.889 -0.413 RESID 83 (E): CB 29.470 29.470 29.579 -0.110 RESID 83 (E): H 8.608 8.608 7.804 0.804 RESID 84 (A): N 122.742 122.742 120.824 1.918 RESID 84 (A): HA 4.241 4.241 4.020 0.221 RESID 84 (A): CA 54.970 54.970 55.098 -0.128 RESID 84 (A): CB 18.150 18.150 18.145 0.005 RESID 84 (A): H 7.918 7.918 7.807 0.111 RESID 85 (L): N 119.158 119.158 118.930 0.228 RESID 85 (L): HA 3.945 3.945 3.905 0.040 RESID 85 (L): CA 57.849 57.849 57.350 0.499 RESID 85 (L): CB 41.884 41.884 41.674 0.210 RESID 85 (L): H 7.692 7.692 7.776 -0.084 RESID 86 (E): N 118.441 118.441 118.840 -0.399 RESID 86 (E): HA 4.053 4.053 4.028 0.025 RESID 86 (E): CA 59.131 59.131 58.953 0.178 RESID 86 (E): CB 29.868 29.868 29.330 0.538 RESID 86 (E): H 8.152 8.152 8.497 -0.345 RESID 87 (A): N 120.690 120.690 119.389 1.301 RESID 87 (A): HA 4.139 4.139 4.531 -0.392 RESID 87 (A): CA 54.506 54.506 52.319 2.187 RESID 87 (A): CB 18.435 18.435 19.544 -1.109 RESID 87 (A): H 7.899 7.899 7.741 0.158 RESID 88 (R): N 117.642 117.642 119.083 -1.441 RESID 88 (R): HA 4.204 4.204 4.179 0.025 RESID 88 (R): CA 57.435 57.435 58.126 -0.691 RESID 88 (R): CB 30.106 30.106 30.593 -0.487 RESID 88 (R): H 7.593 7.593 7.549 0.044 RESID 89 (E): N 121.080 121.080 117.719 3.361 RESID 89 (E): HA 4.047 4.047 4.435 -0.388 RESID 89 (E): CA 58.858 58.858 56.435 2.423 RESID 89 (E): CB 29.912 29.912 27.514 2.398 RESID 89 (E): H 8.222 8.222 7.855 0.367 RESID 90 (R): N 117.834 117.834 119.715 -1.881 RESID 90 (R): HA 4.212 4.212 4.411 -0.199 RESID 90 (R): CA 57.409 57.409 56.623 0.786 RESID 90 (R): CB 30.906 30.906 32.450 -1.544 RESID 90 (R): H 7.924 7.924 7.502 0.422 RESID 91 (E): N 118.786 118.786 118.856 -0.070 RESID 91 (E): HA 4.254 4.254 4.398 -0.144 RESID 91 (E): CA 56.693 56.693 56.791 -0.098 RESID 91 (E): CB 30.416 30.416 30.726 -0.310 RESID 91 (E): H 7.749 7.749 8.098 -0.349 RESID 92 (A): N 125.247 125.247 128.023 -2.776 RESID 92 (A): HA 4.551 4.551 4.539 0.012 RESID 92 (A): CA 51.073 51.073 52.213 -1.140 RESID 92 (A): CB 18.443 18.443 18.194 0.249 RESID 92 (A): H 7.888 7.888 8.178 -0.290 RESID 93 (P): HA 4.383 4.383 4.575 -0.192 RESID 93 (P): CA 63.744 63.744 62.726 1.018 RESID 93 (P): CB 32.122 32.122 32.450 -0.328 RESID 94 (H): N 118.597 118.597 118.394 0.203 RESID 94 (H): HA 4.639 4.639 4.624 0.015 RESID 94 (H): CA 56.044 56.044 56.123 -0.079 RESID 94 (H): CB 29.789 29.789 31.347 -1.558 RESID 94 (H): H 8.392 8.392 8.346 0.046 RESID 95 (L): N 123.443 123.443 126.307 -2.864 RESID 95 (L): HA 4.287 4.287 4.138 0.149 RESID 95 (L): CA 55.233 55.233 55.225 0.008 RESID 95 (L): CB 42.710 42.710 42.017 0.693 RESID 95 (L): H 8.061 8.061 8.456 -0.395 RESID 96 (E): N 121.295 121.295 121.865 -0.570 RESID 96 (E): HA 4.176 4.176 4.244 -0.068 RESID 96 (E): CA 56.706 56.706 55.302 1.404 RESID 96 (E): CB 30.319 30.319 30.723 -0.404 RESID 96 (E): H 8.346 8.346 8.096 0.250 RESID 97 (H): N 119.932 119.932 118.271 1.661 RESID 97 (H): HA 4.555 4.555 4.788 -0.233 RESID 97 (H): CA 56.042 56.042 56.059 -0.017 RESID 97 (H): H 8.251 8.251 8.641 -0.390 RESID 98 (H): N 125.446 125.446 117.934 7.512 RESID 98 (H): HA 4.363 4.363 4.793 -0.430 RESID 98 (H): CA 57.303 57.303 57.709 -0.406 RESID 98 (H): CB 30.319 30.319 31.408 -1.089 RESID 98 (H): H 8.054 8.054 8.857 -0.803 N HA C CA CB H RESID 4 (A): 2.937 -0.305 ----- 0.643 -0.535 0.397 RESID 5 (D): 0.311 -0.160 ----- 1.462 -0.697 0.174 RESID 6 (D): -1.216 0.104 ----- -0.187 -0.876 -0.371 RESID 7 (T): 1.559 -0.252 ----- 0.721 0.792 -0.099 RESID 8 (A): 2.845 -0.135 ----- -0.412 -0.453 0.516 RESID 9 (L): 6.995 -0.446 ----- 0.201 -0.288 0.423 RESID 10 (P): ----- 0.030 ----- -0.346 -0.084 ----- RESID 11 (A): 4.759 -0.097 ----- 1.092 -0.634 0.922 RESID 12 (A): 0.137 -0.171 ----- 0.670 0.495 0.054 RESID 13 (T): -2.847 0.198 ----- -1.072 1.786 -0.444 RESID 14 (G): -1.936 ----- ----- 0.147 ----- 0.540 RESID 15 (A): -4.244 0.222 ----- 1.492 2.357 0.524 RESID 16 (L): -4.374 -0.146 ----- 0.712 0.083 0.115 RESID 17 (E): 0.443 -0.184 ----- 1.771 0.499 -0.343 RESID 18 (L): 0.136 0.086 ----- 0.503 0.290 0.328 RESID 19 (V): 1.571 -0.339 ----- 1.858 -0.021 0.920 RESID 20 (R): 0.169 -0.707 ----- 4.051 2.590 0.430 RESID 21 (H): -1.722 -0.430 ----- 3.409 -3.634 -0.552 RESID 22 (L): -0.421 -0.022 ----- 0.083 0.943 0.594 RESID 23 (V): 0.961 -0.294 ----- 0.879 -0.059 1.371 RESID 24 (A): -0.167 -0.193 ----- 0.674 -0.103 0.469 RESID 25 (E): -1.690 -0.252 ----- 0.706 0.917 -0.348 RESID 26 (R): 1.540 -0.086 ----- 0.560 -0.818 -0.058 RESID 27 (A): -0.288 -0.188 ----- 1.154 -0.548 0.910 RESID 28 (E): -2.238 -0.164 ----- -0.307 -1.063 -0.665 RESID 29 (L): -0.810 0.087 ----- -0.298 -0.240 0.446 RESID 30 (P): ----- -0.006 ----- -0.410 1.691 ----- RESID 31 (V): 3.546 -0.243 ----- 1.370 0.261 0.516 RESID 32 (E): -5.168 -0.595 ----- 2.109 -1.604 0.804 RESID 33 (V): -7.687 0.123 ----- -0.565 0.243 -0.317 RESID 34 (L): 3.025 -0.021 ----- -0.412 0.544 -0.459 RESID 35 (R): 1.758 0.270 ----- -0.791 0.573 0.417 RESID 36 (D): 6.225 -0.544 ----- 2.043 -1.152 0.164 RESID 37 (D): -6.658 -0.140 ----- -1.220 -0.949 -0.530 RESID 38 (S): -0.157 -0.220 ----- 3.123 1.443 -0.536 RESID 39 (R): -0.516 0.331 ----- -0.896 -0.223 2.326 RESID 40 (F): 3.789 -0.746 ----- 3.772 1.531 -0.564 RESID 41 (L): 0.156 0.035 ----- 1.828 -1.798 0.788 RESID 42 (D): -4.758 -0.209 ----- 1.177 0.077 -0.088 RESID 43 (D): -8.077 0.344 ----- 0.407 0.512 -0.888 RESID 44 (L): -1.991 0.215 ----- -2.117 -1.019 -0.432 RESID 45 (H): -0.085 0.338 ----- 0.379 -2.602 -0.608 RESID 46 (M): -3.113 -0.232 ----- 1.342 -1.527 0.133 RESID 47 (S): 2.797 -0.328 ----- -0.139 -0.445 0.165 RESID 48 (S): -1.393 -0.534 ----- -0.136 -0.724 0.147 RESID 49 (I): 0.868 0.071 ----- -0.946 1.005 -0.415 RESID 50 (T): 4.594 -0.068 ----- 0.091 0.178 -0.227 RESID 51 (V): 0.860 -0.478 ----- 0.442 -0.154 -0.377 RESID 52 (G): 0.572 ----- ----- 0.834 ----- 0.338 RESID 53 (Q): 1.611 -0.136 ----- 1.493 -1.417 -0.006 RESID 54 (L): 4.399 -0.423 ----- 1.373 0.425 0.648 RESID 55 (V): -1.189 -0.133 ----- 1.797 0.485 -0.168 RESID 56 (N): 0.658 0.003 ----- 0.450 0.097 -0.862 RESID 57 (E): 1.711 -0.128 ----- 0.828 -0.331 0.580 RESID 58 (A): 2.237 -0.386 ----- 0.449 0.122 1.150 RESID 59 (A): -2.923 -0.162 ----- 1.243 -0.135 0.942 RESID 60 (R): -1.344 0.193 ----- 0.126 -0.348 0.324 RESID 61 (A): 2.486 0.045 ----- 0.420 -0.122 0.571 RESID 62 (M): -1.295 0.094 ----- -0.216 1.822 -0.042 RESID 63 (G): 0.604 ----- ----- 0.850 ----- 0.224 RESID 64 (L): -0.158 -0.087 ----- -0.146 0.607 0.400 RESID 65 (S): 1.723 -0.131 ----- -0.477 0.773 0.097 RESID 66 (A): 0.155 -0.366 ----- 0.063 0.112 0.131 RESID 67 (V): -0.321 0.042 ----- -0.625 1.673 0.520 RESID 68 (A): 4.932 0.290 ----- -0.812 1.790 0.278 RESID 69 (M): 1.783 0.521 ----- -2.337 0.955 -0.169 RESID 70 (P): ----- -0.037 ----- -1.571 -0.370 ----- RESID 71 (T): 3.414 0.262 ----- 1.867 0.223 0.559 RESID 72 (N): 1.249 0.775 ----- -3.279 0.623 0.005 RESID 73 (F): 6.192 0.625 ----- -0.787 2.256 0.142 RESID 74 (A): -1.075 -0.078 ----- -0.226 0.164 0.098 RESID 75 (T): -8.395 0.159 ----- -0.742 3.170 -0.723 RESID 76 (A): -4.341 -0.266 ----- 2.573 -1.774 -0.401 RESID 77 (T): -1.613 0.562 ----- -0.835 0.968 -0.611 RESID 78 (V): 3.557 -0.629 ----- 1.132 0.607 -0.338 RESID 79 (R): -1.760 -0.302 ----- 1.406 0.484 0.233 RESID 80 (E): -2.219 -0.120 ----- 0.064 0.438 -0.306 RESID 81 (M): 0.354 0.012 ----- -0.053 0.204 -0.098 RESID 82 (A): -0.762 -0.258 ----- 1.467 0.112 0.399 RESID 83 (E): -3.384 0.175 ----- -0.413 -0.110 0.804 RESID 84 (A): 1.918 0.221 ----- -0.128 0.005 0.111 RESID 85 (L): 0.228 0.040 ----- 0.499 0.210 -0.084 RESID 86 (E): -0.399 0.025 ----- 0.178 0.538 -0.345 RESID 87 (A): 1.301 -0.392 ----- 2.187 -1.109 0.158 RESID 88 (R): -1.441 0.025 ----- -0.691 -0.487 0.044 RESID 89 (E): 3.361 -0.388 ----- 2.423 2.398 0.367 RESID 90 (R): -1.881 -0.199 ----- 0.786 -1.544 0.422 RESID 91 (E): -0.070 -0.144 ----- -0.098 -0.310 -0.349 RESID 92 (A): -2.776 0.012 ----- -1.140 0.249 -0.290 RESID 93 (P): ----- -0.192 ----- 1.018 -0.328 ----- RESID 94 (H): 0.203 0.015 ----- -0.079 -1.558 0.046 RESID 95 (L): -2.864 0.149 ----- 0.008 0.693 -0.395 RESID 96 (E): -0.570 -0.068 ----- 1.404 -0.404 0.250 RESID 97 (H): 1.661 -0.233 ----- -0.017 ----- -0.390 RESID 98 (H): 7.512 -0.430 ----- -0.406 -1.089 -0.803 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 91 Average Difference: -0.038 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 99 Average Difference: 0.066 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 96 Average Difference: -0.443 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 91 Average Difference: -0.081 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 91 Average Difference: -0.107 +/- 0.539 ppm