For BMRB entry 18282: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.377 1.851 RESID 3 (Q): HA 3.896 3.896 4.142 -0.246 RESID 3 (Q): C 178.672 178.672 178.207 0.465 RESID 3 (Q): CA 58.794 58.794 57.613 1.181 RESID 3 (Q): H 9.310 9.310 8.486 0.824 RESID 4 (E): N 119.529 119.529 120.653 -1.124 RESID 4 (E): C 175.504 175.504 178.570 -3.066 RESID 4 (E): CA 59.561 59.561 58.649 0.912 RESID 4 (E): CB 28.876 28.876 29.050 -0.174 RESID 4 (E): H 8.489 8.489 8.692 -0.203 RESID 5 (L): N 114.832 114.832 121.484 -6.652 RESID 5 (L): HA 3.716 3.716 3.961 -0.245 RESID 5 (L): C 178.276 178.276 177.901 0.375 RESID 5 (L): CA 57.813 57.813 57.765 0.048 RESID 5 (L): CB 40.844 40.844 41.797 -0.953 RESID 5 (L): H 8.210 8.210 8.078 0.132 RESID 6 (S): N 109.726 109.726 114.576 -4.850 RESID 6 (S): HA 4.127 4.127 4.072 0.055 RESID 6 (S): C 178.508 178.508 177.166 1.342 RESID 6 (S): CA 60.401 60.401 61.660 -1.259 RESID 6 (S): CB 63.535 63.535 62.309 1.226 RESID 6 (S): H 8.247 8.247 8.001 0.246 RESID 7 (Q): N 117.203 117.203 120.526 -3.323 RESID 7 (Q): HA 4.026 4.026 4.067 -0.041 RESID 7 (Q): CA 58.474 58.474 58.621 -0.147 RESID 7 (Q): H 8.719 8.719 8.811 -0.092 RESID 8 (H): C 178.622 178.622 177.463 1.159 RESID 9 (E): N 120.357 120.357 118.966 1.391 RESID 9 (E): HA 3.969 3.969 4.095 -0.126 RESID 9 (E): C 178.408 178.408 179.265 -0.857 RESID 9 (E): CA 58.244 58.244 59.596 -1.352 RESID 9 (E): CB 29.013 29.013 29.518 -0.505 RESID 9 (E): H 7.701 7.701 7.898 -0.197 RESID 10 (R): N 118.791 118.791 118.122 0.669 RESID 10 (R): HA 4.124 4.124 4.095 0.029 RESID 10 (R): C 178.599 178.599 178.418 0.181 RESID 10 (R): CA 58.633 58.633 58.079 0.554 RESID 10 (R): CB 29.005 29.005 29.724 -0.719 RESID 10 (R): H 8.910 8.910 7.740 1.170 RESID 11 (Y): N 121.239 121.239 120.761 0.478 RESID 11 (Y): HA 4.186 4.186 4.123 0.063 RESID 11 (Y): C 176.644 176.644 177.839 -1.195 RESID 11 (Y): CA 61.311 61.311 61.952 -0.641 RESID 11 (Y): CB 37.956 37.956 37.961 -0.005 RESID 11 (Y): H 7.562 7.562 8.188 -0.626 RESID 12 (V): N 119.249 119.249 118.658 0.591 RESID 12 (V): HA 3.119 3.119 3.531 -0.412 RESID 12 (V): C 177.275 177.275 178.032 -0.757 RESID 12 (V): CA 66.925 66.925 66.064 0.861 RESID 12 (V): CB 30.981 30.981 31.716 -0.735 RESID 12 (V): H 8.087 8.087 7.491 0.596 RESID 13 (E): N 119.569 119.569 118.638 0.931 RESID 13 (E): HA 4.213 4.213 3.933 0.280 RESID 13 (E): C 175.207 175.207 178.760 -3.553 RESID 13 (E): CA 55.971 55.971 59.353 -3.382 RESID 13 (E): CB 28.439 28.439 29.620 -1.181 RESID 13 (E): H 8.312 8.312 7.524 0.787 RESID 14 (Q): N 119.375 119.375 120.377 -1.002 RESID 14 (Q): HA 3.657 3.657 4.139 -0.482 RESID 14 (Q): CA 54.294 54.294 58.528 -4.234 RESID 14 (Q): CB 29.681 29.681 28.295 1.386 RESID 14 (Q): H 7.690 7.690 8.765 -1.075 RESID 15 (L): HA 3.865 3.865 3.737 0.128 RESID 15 (L): CA 58.177 58.177 57.307 0.870 RESID 15 (L): CB 40.693 40.693 40.611 0.082 RESID 16 (K): HA 3.737 3.737 3.808 -0.071 RESID 16 (K): C 177.817 177.817 179.502 -1.685 RESID 16 (K): CA 60.352 60.352 59.422 0.930 RESID 16 (K): CB 32.106 32.106 32.074 0.032 RESID 17 (Q): N 117.498 117.498 118.448 -0.950 RESID 17 (Q): HA 3.864 3.864 4.005 -0.141 RESID 17 (Q): CA 58.307 58.307 58.445 -0.138 RESID 17 (Q): CB 27.788 27.788 28.587 -0.799 RESID 17 (Q): H 7.862 7.862 8.018 -0.156 RESID 18 (A): HA 3.793 3.793 3.948 -0.155 RESID 18 (A): C 179.147 179.147 179.157 -0.010 RESID 18 (A): CA 54.792 54.792 54.889 -0.097 RESID 18 (A): CB 17.693 17.693 18.332 -0.639 RESID 19 (L): N 117.278 117.278 117.056 0.222 RESID 19 (L): HA 3.784 3.784 3.804 -0.020 RESID 19 (L): C 174.935 174.935 178.646 -3.711 RESID 19 (L): CA 57.731 57.731 56.883 0.848 RESID 19 (L): CB 40.703 40.703 41.394 -0.691 RESID 19 (L): H 8.168 8.168 7.601 0.567 RESID 20 (K): N 118.025 118.025 120.535 -2.510 RESID 20 (K): C 177.982 177.982 179.320 -1.338 RESID 20 (K): CA 60.439 60.439 59.310 1.129 RESID 20 (K): H 8.345 8.345 7.548 0.797 RESID 21 (T): N 116.345 116.345 112.325 4.020 RESID 21 (T): HA 4.126 4.126 4.182 -0.056 RESID 21 (T): C 175.469 175.469 175.848 -0.379 RESID 21 (T): CA 64.643 64.643 63.538 1.105 RESID 21 (T): CB 68.652 68.652 68.575 0.077 RESID 21 (T): H 7.896 7.896 7.681 0.215 RESID 22 (R): N 118.792 118.792 119.017 -0.225 RESID 22 (R): HA 4.375 4.375 4.310 0.065 RESID 22 (R): C 176.364 176.364 177.118 -0.754 RESID 22 (R): CA 54.157 54.157 55.183 -1.026 RESID 22 (R): CB 29.453 29.453 29.997 -0.544 RESID 22 (R): H 7.317 7.317 7.609 -0.291 RESID 23 (G): N 108.428 108.428 106.902 1.526 RESID 23 (G): C 174.154 174.154 174.198 -0.044 RESID 23 (G): CA 45.953 45.953 44.942 1.011 RESID 23 (G): H 7.881 7.881 7.539 0.342 RESID 24 (V): N 117.319 117.319 119.538 -2.219 RESID 24 (V): HA 4.036 4.036 4.303 -0.267 RESID 24 (V): C 175.601 175.601 175.301 0.300 RESID 24 (V): CA 61.635 61.635 60.094 1.541 RESID 24 (V): CB 32.589 32.589 33.750 -1.161 RESID 24 (V): H 7.431 7.431 7.449 -0.018 RESID 25 (K): N 127.424 127.424 122.883 4.541 RESID 25 (K): HA 4.336 4.336 4.784 -0.448 RESID 25 (K): C 175.550 175.550 175.049 0.501 RESID 25 (K): CA 55.811 55.811 55.363 0.448 RESID 25 (K): CB 32.269 32.269 33.837 -1.568 RESID 25 (K): H 8.665 8.665 8.373 0.292 RESID 26 (V): N 120.764 120.764 118.913 1.851 RESID 26 (V): HA 4.140 4.140 4.452 -0.312 RESID 26 (V): C 174.206 174.206 175.067 -0.861 RESID 26 (V): CA 60.316 60.316 61.198 -0.882 RESID 26 (V): CB 33.920 33.920 31.751 2.169 RESID 26 (V): H 7.545 7.545 8.349 -0.804 RESID 27 (K): N 125.707 125.707 126.356 -0.649 RESID 27 (K): HA 4.115 4.115 4.614 -0.499 RESID 27 (K): CA 55.211 55.211 54.669 0.542 RESID 27 (K): CB 31.930 31.930 34.454 -2.524 RESID 27 (K): H 8.608 8.608 7.929 0.679 RESID 28 (Y): CA 56.418 56.418 61.228 -4.810 RESID 28 (Y): CB 37.036 37.036 37.590 -0.554 RESID 29 (A): N 120.712 120.712 119.593 1.119 RESID 29 (A): HA 3.712 3.712 3.867 -0.155 RESID 29 (A): C 180.210 180.210 179.518 0.692 RESID 29 (A): CA 54.911 54.911 54.549 0.362 RESID 29 (A): CB 18.034 18.034 17.314 0.720 RESID 29 (A): H 8.326 8.326 8.428 -0.102 RESID 30 (D): N 117.166 117.166 119.244 -2.078 RESID 30 (D): HA 4.379 4.379 4.367 0.012 RESID 30 (D): C 178.427 178.427 178.290 0.137 RESID 30 (D): CA 56.459 56.459 56.987 -0.528 RESID 30 (D): CB 39.962 39.962 40.633 -0.671 RESID 30 (D): H 6.913 6.913 8.449 -1.536 RESID 31 (L): N 123.105 123.105 120.058 3.047 RESID 31 (L): HA 3.491 3.491 4.172 -0.681 RESID 31 (L): CA 56.841 56.841 57.953 -1.112 RESID 31 (L): CB 40.888 40.888 41.967 -1.079 RESID 31 (L): H 7.543 7.543 7.383 0.160 RESID 32 (L): HA 3.611 3.611 3.791 -0.180 RESID 32 (L): C 179.120 179.120 179.334 -0.214 RESID 32 (L): CA 58.103 58.103 58.053 0.050 RESID 32 (L): CB 40.594 40.594 40.992 -0.398 RESID 33 (K): N 118.074 118.074 118.820 -0.746 RESID 33 (K): HA 4.202 4.202 4.016 0.186 RESID 33 (K): C 180.044 180.044 178.515 1.529 RESID 33 (K): CA 59.081 59.081 59.041 0.040 RESID 33 (K): CB 31.735 31.735 32.492 -0.757 RESID 33 (K): H 7.189 7.189 7.818 -0.629 RESID 34 (F): N 122.977 122.977 120.692 2.285 RESID 34 (F): CA 60.402 60.402 61.737 -1.335 RESID 34 (F): H 7.768 7.768 8.647 -0.879 RESID 35 (F): HA 3.800 3.800 4.054 -0.254 RESID 35 (F): C 176.355 176.355 177.161 -0.806 RESID 35 (F): CA 61.813 61.813 62.173 -0.360 RESID 35 (F): CB 37.164 37.164 39.087 -1.923 RESID 36 (D): N 119.969 119.969 119.928 0.041 RESID 36 (D): C 177.087 177.087 179.008 -1.921 RESID 36 (D): CA 58.278 58.278 57.438 0.840 RESID 36 (D): CB 39.578 39.578 40.417 -0.840 RESID 36 (D): H 8.338 8.338 7.895 0.443 RESID 37 (F): N 122.901 122.901 119.762 3.139 RESID 37 (F): C 178.788 178.788 177.545 1.243 RESID 37 (F): CA 61.416 61.416 60.705 0.711 RESID 37 (F): CB 38.369 38.369 38.489 -0.120 RESID 37 (F): H 7.860 7.860 8.502 -0.642 RESID 38 (V): N 122.329 122.329 114.767 7.562 RESID 38 (V): HA 3.100 3.100 3.576 -0.476 RESID 38 (V): C 176.147 176.147 177.926 -1.779 RESID 38 (V): CA 67.153 67.153 65.641 1.512 RESID 38 (V): CB 30.625 30.625 31.518 -0.893 RESID 38 (V): H 8.451 8.451 8.002 0.449 RESID 39 (K): N 118.837 118.837 118.426 0.411 RESID 39 (K): HA 3.473 3.473 3.919 -0.446 RESID 39 (K): C 176.361 176.361 178.395 -2.034 RESID 39 (K): CA 59.519 59.519 58.589 0.930 RESID 39 (K): CB 31.628 31.628 31.614 0.014 RESID 39 (K): H 7.581 7.581 7.648 -0.067 RESID 40 (D): N 116.210 116.210 118.518 -2.308 RESID 40 (D): HA 4.261 4.261 4.440 -0.179 RESID 40 (D): CA 56.580 56.580 56.626 -0.046 RESID 40 (D): CB 40.977 40.977 41.165 -0.188 RESID 40 (D): H 8.052 8.052 7.996 0.056 RESID 41 (T): N 109.215 109.215 107.667 1.548 RESID 41 (T): C 174.559 174.559 174.448 0.111 RESID 41 (T): H 7.232 7.232 7.621 -0.389 RESID 42 (C): N 117.927 117.927 120.647 -2.720 RESID 42 (C): CA 55.865 55.865 58.169 -2.304 RESID 42 (C): CB 28.500 28.500 25.417 3.083 RESID 42 (C): H 7.197 7.197 8.281 -1.084 RESID 43 (P): HA 3.987 3.987 4.005 -0.018 RESID 43 (P): C 176.688 176.688 176.564 0.124 RESID 43 (P): CA 65.206 65.206 64.214 0.992 RESID 43 (P): CB 30.767 30.767 31.692 -0.925 RESID 44 (W): N 113.805 113.805 116.972 -3.167 RESID 44 (W): HA 4.361 4.361 4.394 -0.033 RESID 44 (W): C 176.982 176.982 175.015 1.967 RESID 44 (W): CA 61.758 61.758 57.450 4.308 RESID 44 (W): CB 27.771 27.771 28.872 -1.101 RESID 44 (W): H 6.632 6.632 7.769 -1.137 RESID 45 (F): N 123.019 123.019 113.491 9.528 RESID 45 (F): HA 4.043 4.043 4.186 -0.143 RESID 45 (F): CA 62.990 62.990 57.627 5.363 RESID 45 (F): CB 35.109 35.109 36.086 -0.977 RESID 45 (F): H 7.302 7.302 6.899 0.403 RESID 46 (P): HA 4.015 4.015 4.155 -0.140 RESID 46 (P): C 176.462 176.462 176.902 -0.440 RESID 46 (P): CA 64.582 64.582 64.277 0.305 RESID 46 (P): CB 30.254 30.254 31.317 -1.063 RESID 47 (Q): N 114.404 114.404 117.937 -3.533 RESID 47 (Q): HA 3.941 3.941 4.068 -0.127 RESID 47 (Q): C 177.234 177.234 177.176 0.058 RESID 47 (Q): CA 58.328 58.328 58.294 0.034 RESID 47 (Q): CB 28.471 28.471 27.947 0.524 RESID 47 (Q): H 6.544 6.544 8.345 -1.801 RESID 48 (E): N 117.356 117.356 117.290 0.066 RESID 48 (E): HA 4.085 4.085 4.325 -0.240 RESID 48 (E): C 179.130 179.130 176.542 2.588 RESID 48 (E): CA 58.215 58.215 56.197 2.018 RESID 48 (E): CB 29.247 29.247 30.845 -1.598 RESID 48 (E): H 7.710 7.710 7.698 0.012 RESID 49 (G): N 105.456 105.456 108.152 -2.696 RESID 49 (G): C 171.006 171.006 173.843 -2.837 RESID 49 (G): CA 47.085 47.085 45.665 1.420 RESID 49 (G): H 7.296 7.296 7.552 -0.256 RESID 50 (T): N 114.015 114.015 114.492 -0.477 RESID 50 (T): HA 4.248 4.248 4.521 -0.273 RESID 50 (T): CA 61.830 61.830 59.609 2.221 RESID 50 (T): CB 70.692 70.692 71.364 -0.672 RESID 50 (T): H 7.599 7.599 7.760 -0.161 RESID 51 (I): HA 4.135 4.135 4.354 -0.219 RESID 51 (I): C 172.608 172.608 174.760 -2.152 RESID 51 (I): CA 59.075 59.075 60.334 -1.259 RESID 51 (I): CB 35.416 35.416 39.118 -3.702 RESID 52 (D): N 121.859 121.859 125.398 -3.539 RESID 52 (D): HA 4.625 4.625 4.994 -0.369 RESID 52 (D): C 175.770 175.770 175.622 0.148 RESID 52 (D): CA 51.634 51.634 53.104 -1.470 RESID 52 (D): CB 42.528 42.528 43.246 -0.718 RESID 52 (D): H 7.176 7.176 9.397 -2.221 RESID 53 (I): N 119.549 119.549 125.286 -5.737 RESID 53 (I): HA 4.150 4.150 4.318 -0.168 RESID 53 (I): C 176.961 176.961 177.746 -0.785 RESID 53 (I): CA 61.899 61.899 62.917 -1.018 RESID 53 (I): CB 37.700 37.700 38.365 -0.665 RESID 53 (I): H 8.777 8.777 8.836 -0.059 RESID 54 (K): N 123.515 123.515 121.928 1.587 RESID 54 (K): HA 4.116 4.116 4.058 0.058 RESID 54 (K): C 180.448 180.448 179.131 1.317 RESID 54 (K): CA 59.934 59.934 59.702 0.232 RESID 54 (K): CB 31.875 31.875 32.336 -0.461 RESID 54 (K): H 8.106 8.106 8.098 0.008 RESID 55 (R): N 120.371 120.371 117.910 2.461 RESID 55 (R): HA 4.422 4.422 4.007 0.415 RESID 55 (R): C 179.159 179.159 177.832 1.327 RESID 55 (R): CA 59.726 59.726 58.711 1.015 RESID 55 (R): CB 37.368 37.368 29.482 7.886 RESID 55 (R): H 9.183 9.183 9.284 -0.101 RESID 56 (W): N 120.755 120.755 120.704 0.051 RESID 56 (W): HA 4.747 4.747 3.800 0.947 RESID 56 (W): C 179.954 179.954 177.286 2.668 RESID 56 (W): CA 60.105 60.105 59.691 0.414 RESID 56 (W): CB 29.997 29.997 29.171 0.826 RESID 56 (W): H 8.927 8.927 7.816 1.111 RESID 57 (R): N 122.194 122.194 117.882 4.312 RESID 57 (R): HA 4.406 4.406 3.490 0.916 RESID 57 (R): C 178.101 178.101 178.259 -0.158 RESID 57 (R): CA 60.198 60.198 59.305 0.893 RESID 57 (R): CB 29.585 29.585 29.733 -0.148 RESID 57 (R): H 9.220 9.220 7.500 1.720 RESID 58 (R): N 120.674 120.674 120.125 0.549 RESID 58 (R): HA 4.186 4.186 3.915 0.271 RESID 58 (R): C 179.445 179.445 178.221 1.224 RESID 58 (R): CA 59.832 59.832 59.462 0.370 RESID 58 (R): CB 29.753 29.753 30.007 -0.254 RESID 58 (R): H 7.605 7.605 7.319 0.286 RESID 59 (V): N 121.833 121.833 118.115 3.718 RESID 59 (V): HA 3.675 3.675 3.741 -0.066 RESID 59 (V): C 176.565 176.565 177.127 -0.562 RESID 59 (V): CA 65.920 65.920 65.581 0.339 RESID 59 (V): CB 30.785 30.785 31.562 -0.777 RESID 59 (V): H 7.819 7.819 7.666 0.153 RESID 60 (G): N 106.521 106.521 106.510 0.011 RESID 60 (G): C 175.923 175.923 175.401 0.522 RESID 60 (G): CA 45.982 45.982 47.028 -1.046 RESID 60 (G): H 7.540 7.540 7.973 -0.433 RESID 61 (D): N 123.066 123.066 122.464 0.602 RESID 61 (D): HA 4.261 4.261 4.463 -0.202 RESID 61 (D): C 178.537 178.537 178.452 0.085 RESID 61 (D): CA 56.907 56.907 56.539 0.368 RESID 61 (D): CB 39.654 39.654 40.455 -0.801 RESID 61 (D): H 8.197 8.197 8.278 -0.082 RESID 62 (C): N 121.005 121.005 118.417 2.588 RESID 62 (C): C 177.083 177.083 177.280 -0.197 RESID 62 (C): CA 62.380 62.380 64.655 -2.275 RESID 62 (C): CB 26.011 26.011 27.093 -1.081 RESID 62 (C): H 7.858 7.858 7.715 0.143 RESID 63 (F): N 119.362 119.362 119.070 0.292 RESID 63 (F): HA 4.117 4.117 4.261 -0.144 RESID 63 (F): C 178.081 178.081 178.119 -0.038 RESID 63 (F): CA 57.843 57.843 62.170 -4.327 RESID 63 (F): CB 36.605 36.605 38.552 -1.947 RESID 63 (F): H 8.530 8.530 8.034 0.496 RESID 64 (Q): N 118.829 118.829 119.921 -1.092 RESID 64 (Q): HA 4.199 4.199 4.089 0.110 RESID 64 (Q): C 177.645 177.645 177.912 -0.267 RESID 64 (Q): CA 59.094 59.094 59.093 0.002 RESID 64 (Q): CB 28.337 28.337 28.112 0.225 RESID 64 (Q): H 8.236 8.236 8.555 -0.319 RESID 65 (D): N 120.234 120.234 120.283 -0.049 RESID 65 (D): HA 4.481 4.481 4.368 0.113 RESID 65 (D): CA 57.301 57.301 57.211 0.090 RESID 65 (D): CB 40.773 40.773 40.677 0.096 RESID 65 (D): H 8.257 8.257 8.298 -0.041 RESID 66 (Y): HA 4.598 4.598 4.183 0.415 RESID 66 (Y): C 178.524 178.524 176.992 1.532 RESID 66 (Y): CA 60.355 60.355 60.884 -0.529 RESID 66 (Y): CB 37.796 37.796 38.661 -0.865 RESID 67 (Y): N 122.741 122.741 118.371 4.370 RESID 67 (Y): HA 4.044 4.044 4.383 -0.339 RESID 67 (Y): C 178.220 178.220 178.099 0.121 RESID 67 (Y): CA 61.726 61.726 61.733 -0.007 RESID 67 (Y): CB 38.932 38.932 39.193 -0.261 RESID 67 (Y): H 9.083 9.083 8.300 0.783 RESID 68 (N): N 118.530 118.530 118.095 0.435 RESID 68 (N): HA 4.378 4.378 4.421 -0.043 RESID 68 (N): C 176.633 176.633 177.259 -0.626 RESID 68 (N): CA 55.293 55.293 55.929 -0.636 RESID 68 (N): CB 37.860 37.860 37.942 -0.082 RESID 68 (N): H 8.796 8.796 8.795 0.001 RESID 69 (T): N 114.328 114.328 113.434 0.894 RESID 69 (T): HA 3.872 3.872 3.845 0.027 RESID 69 (T): C 174.832 174.832 175.137 -0.305 RESID 69 (T): CA 65.224 65.224 64.936 0.288 RESID 69 (T): CB 69.484 69.484 67.864 1.620 RESID 69 (T): H 7.960 7.960 7.659 0.301 RESID 70 (F): N 118.107 118.107 120.239 -2.132 RESID 70 (F): HA 4.626 4.626 4.480 0.146 RESID 70 (F): C 176.495 176.495 175.611 0.884 RESID 70 (F): CA 58.409 58.409 57.611 0.798 RESID 70 (F): CB 40.742 40.742 38.290 2.452 RESID 70 (F): H 8.591 8.591 7.184 1.407 RESID 71 (G): N 109.309 109.309 109.512 -0.203 RESID 71 (G): CA 44.684 44.684 44.956 -0.272 RESID 71 (G): H 7.893 7.893 8.321 -0.428 RESID 72 (P): HA 4.691 4.691 4.516 0.175 RESID 72 (P): C 177.772 177.772 176.580 1.192 RESID 72 (P): CA 63.458 63.458 62.429 1.029 RESID 72 (P): CB 31.823 31.823 32.474 -0.651 RESID 73 (E): N 117.421 117.421 125.542 -8.121 RESID 73 (E): HA 4.061 4.061 4.217 -0.156 RESID 73 (E): C 177.236 177.236 177.276 -0.040 RESID 73 (E): CA 58.570 58.570 58.877 -0.307 RESID 73 (E): CB 28.853 28.853 29.462 -0.609 RESID 73 (E): H 8.595 8.595 9.001 -0.406 RESID 74 (K): N 116.846 116.846 119.360 -2.514 RESID 74 (K): HA 4.381 4.381 4.125 0.256 RESID 74 (K): C 175.662 175.662 176.636 -0.974 RESID 74 (K): CA 55.263 55.263 56.527 -1.264 RESID 74 (K): CB 33.891 33.891 31.636 2.255 RESID 74 (K): H 7.493 7.493 8.268 -0.775 RESID 75 (V): N 118.056 118.056 120.723 -2.667 RESID 75 (V): HA 4.423 4.423 4.057 0.366 RESID 75 (V): CA 58.438 58.438 61.820 -3.382 RESID 75 (V): CB 33.763 33.763 31.571 2.192 RESID 75 (V): H 7.342 7.342 8.245 -0.903 RESID 76 (P): HA 4.585 4.585 4.388 0.197 RESID 76 (P): C 178.543 178.543 177.626 0.917 RESID 76 (P): CA 61.911 61.911 63.124 -1.213 RESID 76 (P): CB 32.035 32.035 32.081 -0.046 RESID 77 (V): N 119.825 119.825 124.623 -4.798 RESID 77 (V): HA 3.921 3.921 3.836 0.085 RESID 77 (V): CA 65.316 65.316 64.913 0.403 RESID 77 (V): CB 31.316 31.316 31.205 0.111 RESID 77 (V): H 8.604 8.604 8.616 -0.012 RESID 78 (T): N 109.390 109.390 113.220 -3.830 RESID 78 (T): HA 3.914 3.914 4.127 -0.213 RESID 78 (T): C 175.732 175.732 176.321 -0.589 RESID 78 (T): CA 62.803 62.803 65.739 -2.936 RESID 78 (T): CB 68.357 68.357 67.834 0.523 RESID 78 (T): H 7.380 7.380 8.370 -0.990 RESID 79 (A): N 123.661 123.661 123.896 -0.235 RESID 79 (A): HA 4.001 4.001 4.326 -0.325 RESID 79 (A): C 179.527 179.527 180.030 -0.503 RESID 79 (A): CA 55.091 55.091 55.048 0.043 RESID 79 (A): CB 17.561 17.561 18.312 -0.751 RESID 79 (A): H 7.811 7.811 7.582 0.229 RESID 80 (F): N 114.258 114.258 118.135 -3.877 RESID 80 (F): HA 4.452 4.452 4.513 -0.061 RESID 80 (F): C 178.586 178.586 178.277 0.309 RESID 80 (F): CA 61.656 61.656 60.219 1.437 RESID 80 (F): CB 37.694 37.694 38.605 -0.911 RESID 80 (F): H 7.306 7.306 9.174 -1.868 RESID 81 (S): N 116.865 116.865 116.328 0.537 RESID 81 (S): CA 61.824 61.824 62.658 -0.834 RESID 81 (S): H 7.733 7.733 7.869 -0.136 RESID 82 (Y): N 121.932 121.932 122.108 -0.176 RESID 82 (Y): HA 4.133 4.133 4.121 0.012 RESID 82 (Y): C 177.701 177.701 177.471 0.230 RESID 82 (Y): CA 60.027 60.027 62.295 -2.268 RESID 82 (Y): CB 34.104 34.104 38.208 -4.104 RESID 82 (Y): H 8.151 8.151 7.989 0.162 RESID 83 (W): N 120.817 120.817 120.256 0.561 RESID 83 (W): HA 4.436 4.436 4.253 0.183 RESID 83 (W): CA 63.975 63.975 61.077 2.898 RESID 83 (W): CB 28.557 28.557 29.412 -0.855 RESID 83 (W): H 8.645 8.645 8.209 0.437 RESID 84 (N): HA 4.230 4.230 3.751 0.479 RESID 84 (N): C 176.140 176.140 177.594 -1.454 RESID 84 (N): CA 56.683 56.683 55.909 0.774 RESID 84 (N): CB 39.116 39.116 37.695 1.421 RESID 85 (L): N 121.884 121.884 122.022 -0.138 RESID 85 (L): HA 4.054 4.054 4.086 -0.032 RESID 85 (L): C 178.369 178.369 178.276 0.093 RESID 85 (L): CA 58.228 58.228 57.706 0.521 RESID 85 (L): CB 41.576 41.576 41.825 -0.249 RESID 85 (L): H 7.751 7.751 7.890 -0.139 RESID 86 (I): N 116.825 116.825 119.138 -2.313 RESID 86 (I): HA 3.462 3.462 3.588 -0.126 RESID 86 (I): C 176.809 176.809 178.066 -1.257 RESID 86 (I): CA 61.345 61.345 65.426 -4.081 RESID 86 (I): CB 34.099 34.099 37.636 -3.537 RESID 86 (I): H 7.952 7.952 8.585 -0.633 RESID 87 (K): N 121.846 121.846 120.234 1.612 RESID 87 (K): HA 3.231 3.231 3.855 -0.624 RESID 87 (K): C 177.221 177.221 178.039 -0.818 RESID 87 (K): CA 60.033 60.033 59.804 0.229 RESID 87 (K): CB 31.005 31.005 31.820 -0.815 RESID 87 (K): H 7.876 7.876 7.795 0.081 RESID 88 (E): N 116.331 116.331 119.181 -2.850 RESID 88 (E): HA 3.861 3.861 4.315 -0.454 RESID 88 (E): C 178.810 178.810 178.735 0.075 RESID 88 (E): CA 58.949 58.949 58.206 0.743 RESID 88 (E): CB 29.221 29.221 28.678 0.543 RESID 88 (E): H 7.679 7.679 7.487 0.192 RESID 89 (L): N 118.090 118.090 121.590 -3.500 RESID 89 (L): HA 3.909 3.909 4.060 -0.151 RESID 89 (L): CA 57.688 57.688 57.854 -0.166 RESID 89 (L): CB 41.436 41.436 41.433 0.003 RESID 89 (L): H 7.441 7.441 8.143 -0.702 RESID 90 (I): HA 3.344 3.344 3.723 -0.379 RESID 90 (I): CA 65.082 65.082 64.329 0.753 RESID 90 (I): CB 37.556 37.556 38.121 -0.565 RESID 91 (D): HA 3.894 3.894 4.392 -0.498 RESID 91 (D): CA 57.678 57.678 56.052 1.626 RESID 91 (D): CB 40.546 40.546 40.702 -0.156 RESID 92 (K): N 119.422 119.422 118.978 0.444 RESID 92 (K): CA 54.600 54.600 57.213 -2.613 RESID 92 (K): CB 32.014 32.014 33.089 -1.075 RESID 92 (K): H 7.903 7.903 7.491 0.412 RESID 93 (K): HA 4.541 4.541 4.226 0.315 RESID 93 (K): CA 55.202 55.202 57.667 -2.465 RESID 93 (K): CB 31.758 31.758 32.743 -0.986 RESID 94 (E): N 115.922 115.922 119.013 -3.091 RESID 94 (E): HA 4.283 4.283 4.203 0.080 RESID 94 (E): C 175.613 175.613 176.287 -0.674 RESID 94 (E): CA 56.296 56.296 57.282 -0.986 RESID 94 (E): CB 29.415 29.415 29.440 -0.025 RESID 94 (E): H 8.140 8.140 8.041 0.099 RESID 95 (V): N 121.304 121.304 120.011 1.293 RESID 95 (V): HA 3.773 3.773 3.771 0.002 RESID 95 (V): CA 62.257 62.257 63.632 -1.375 RESID 95 (V): CB 32.047 32.047 31.791 0.256 RESID 95 (V): H 8.003 8.003 7.555 0.448 RESID 96 (N): H 7.518 7.518 8.539 -1.021 RESID 97 (P): HA 4.319 4.319 4.106 0.213 RESID 97 (P): C 179.088 179.088 177.970 1.118 RESID 97 (P): CA 64.963 64.963 65.020 -0.057 RESID 97 (P): CB 32.035 32.035 31.501 0.534 RESID 98 (Q): N 117.793 117.793 117.810 -0.017 RESID 98 (Q): HA 3.952 3.952 3.983 -0.031 RESID 98 (Q): C 179.272 179.272 177.643 1.629 RESID 98 (Q): CA 55.691 55.691 58.753 -3.062 RESID 98 (Q): CB 28.378 28.378 27.451 0.927 RESID 98 (Q): H 8.351 8.351 8.537 -0.186 RESID 99 (V): N 121.247 121.247 120.281 0.966 RESID 99 (V): HA 3.440 3.440 3.784 -0.344 RESID 99 (V): CA 67.776 67.776 65.900 1.876 RESID 99 (V): CB 31.574 31.574 31.760 -0.186 RESID 99 (V): H 7.901 7.901 7.773 0.128 RESID 101 (A): HA 4.218 4.218 4.121 0.097 RESID 101 (A): C 179.599 179.599 179.245 0.354 RESID 101 (A): CA 54.685 54.685 54.892 -0.207 RESID 101 (A): CB 17.562 17.562 18.016 -0.454 RESID 102 (A): N 119.533 119.533 120.962 -1.429 RESID 102 (A): HA 4.005 4.005 4.520 -0.515 RESID 102 (A): C 180.970 180.970 179.311 1.659 RESID 102 (A): CA 55.013 55.013 54.118 0.895 RESID 102 (A): CB 17.422 17.422 18.282 -0.860 RESID 102 (A): H 7.559 7.559 8.090 -0.531 RESID 103 (V): N 122.669 122.669 119.540 3.129 RESID 103 (V): HA 4.087 4.087 3.748 0.339 RESID 103 (V): C 175.666 175.666 177.081 -1.415 RESID 103 (V): CA 61.850 61.850 64.645 -2.795 RESID 103 (V): CB 32.576 32.576 30.977 1.599 RESID 103 (V): H 8.851 8.851 7.484 1.367 RESID 104 (A): N 128.048 128.048 122.412 5.636 RESID 104 (A): HA 4.288 4.288 3.975 0.313 RESID 104 (A): C 177.344 177.344 178.610 -1.266 RESID 104 (A): CA 52.194 52.194 54.920 -2.726 RESID 104 (A): CB 19.021 19.021 18.491 0.530 RESID 104 (A): H 8.374 8.374 7.929 0.445 RESID 105 (Q): N 120.285 120.285 116.375 3.910 RESID 105 (Q): HA 4.281 4.281 3.965 0.316 RESID 105 (Q): CA 55.656 55.656 57.932 -2.276 RESID 105 (Q): CB 32.581 32.581 28.863 3.719 RESID 105 (Q): H 8.374 8.374 7.588 0.786 RESID 106 (T): HA 4.293 4.293 4.022 0.271 RESID 106 (T): C 174.384 174.384 175.551 -1.167 RESID 106 (T): CA 61.663 61.663 64.531 -2.868 RESID 106 (T): CB 69.458 69.458 69.093 0.365 RESID 107 (E): N 122.744 122.744 120.046 2.698 RESID 107 (E): HA 4.241 4.241 4.273 -0.032 RESID 107 (E): C 176.331 176.331 176.223 0.108 RESID 107 (E): CA 56.621 56.621 56.110 0.511 RESID 107 (E): CB 30.004 30.004 30.192 -0.188 RESID 107 (E): H 8.415 8.415 7.751 0.664 RESID 108 (E): N 121.993 121.993 119.026 2.967 RESID 108 (E): HA 4.184 4.184 4.519 -0.335 RESID 108 (E): C 176.404 176.404 177.851 -1.447 RESID 108 (E): CA 56.721 56.721 55.188 1.533 RESID 108 (E): CB 29.770 29.770 30.450 -0.679 RESID 108 (E): H 8.334 8.334 8.581 -0.247 RESID 109 (I): N 122.204 122.204 122.897 -0.693 RESID 109 (I): HA 4.052 4.052 3.754 0.298 RESID 109 (I): C 176.261 176.261 176.328 -0.067 RESID 109 (I): CA 61.245 61.245 63.371 -2.126 RESID 109 (I): CB 38.157 38.157 37.693 0.464 RESID 109 (I): H 8.068 8.068 8.940 -0.872 RESID 110 (L): N 125.608 125.608 119.200 6.408 RESID 110 (L): HA 4.295 4.295 4.071 0.224 RESID 110 (L): C 177.275 177.275 178.157 -0.882 RESID 110 (L): CA 55.103 55.103 56.258 -1.155 RESID 110 (L): CB 41.929 41.929 41.847 0.082 RESID 110 (L): H 8.187 8.187 7.496 0.691 RESID 111 (K): N 122.154 122.154 118.487 3.667 RESID 111 (K): HA 4.278 4.278 4.318 -0.040 RESID 111 (K): C 176.606 176.606 176.197 0.409 RESID 111 (K): CA 56.125 56.125 55.432 0.693 RESID 111 (K): CB 32.423 32.423 31.828 0.595 RESID 111 (K): H 8.206 8.206 7.995 0.211 RESID 112 (S): N 116.381 116.381 122.102 -5.721 RESID 112 (S): HA 4.395 4.395 4.283 0.112 RESID 112 (S): C 175.168 175.168 174.695 0.473 RESID 112 (S): CA 58.456 58.456 60.674 -2.218 RESID 112 (S): CB 63.495 63.495 63.664 -0.169 RESID 112 (S): H 8.217 8.217 8.616 -0.399 RESID 113 (N): N 119.799 119.799 115.846 3.953 RESID 113 (N): HA 4.699 4.699 4.981 -0.282 RESID 113 (N): C 175.552 175.552 174.270 1.282 RESID 113 (N): CA 53.592 53.592 52.069 1.523 RESID 113 (N): CB 38.772 38.772 40.364 -1.592 RESID 113 (N): H 7.950 7.950 7.860 0.090 RESID 114 (S): N 115.430 115.430 114.096 1.334 RESID 114 (S): HA 4.382 4.382 4.219 0.163 RESID 114 (S): C 174.558 174.558 175.267 -0.709 RESID 114 (S): CA 58.919 58.919 59.812 -0.893 RESID 114 (S): CB 63.494 63.494 63.566 -0.072 RESID 114 (S): H 7.970 7.970 8.492 -0.522 RESID 115 (Q): N 121.973 121.973 120.546 1.427 RESID 115 (Q): HA 4.347 4.347 4.182 0.165 RESID 115 (Q): C 176.246 176.246 176.319 -0.073 RESID 115 (Q): CA 56.036 56.036 56.944 -0.908 RESID 115 (Q): CB 29.196 29.196 29.187 0.009 RESID 115 (Q): H 8.382 8.382 7.771 0.611 RESID 116 (T): N 114.701 114.701 111.099 3.602 RESID 116 (T): HA 4.238 4.238 4.316 -0.078 RESID 116 (T): C 174.276 174.276 175.793 -1.517 RESID 116 (T): CA 62.221 62.221 61.215 1.006 RESID 116 (T): CB 69.405 69.405 69.899 -0.494 RESID 116 (T): H 8.070 8.070 8.370 -0.300 RESID 117 (D): N 122.566 122.566 117.894 4.672 RESID 117 (D): HA 4.575 4.575 4.385 0.190 RESID 117 (D): C 176.241 176.241 175.972 0.269 RESID 117 (D): CA 54.286 54.286 55.952 -1.666 RESID 117 (D): CB 40.609 40.609 40.441 0.168 RESID 117 (D): H 8.288 8.288 8.657 -0.369 RESID 118 (L): N 122.118 122.118 121.826 0.292 RESID 118 (L): HA 4.163 4.163 4.382 -0.219 RESID 118 (L): C 177.637 177.637 175.917 1.720 RESID 118 (L): CA 55.475 55.475 53.614 1.861 RESID 118 (L): CB 41.964 41.964 42.764 -0.800 RESID 118 (L): H 8.088 8.088 7.288 0.800 RESID 119 (E): N 119.527 119.527 122.871 -3.344 RESID 119 (E): HA 4.086 4.086 4.255 -0.169 RESID 119 (E): C 176.265 176.265 175.419 0.846 RESID 119 (E): CA 56.569 56.569 55.241 1.328 RESID 119 (E): CB 29.486 29.486 30.894 -1.408 RESID 119 (E): H 8.134 8.134 8.364 -0.230 RESID 120 (H): N 118.076 118.076 123.001 -4.925 RESID 120 (H): HA 4.485 4.485 4.887 -0.402 RESID 120 (H): CA 55.422 55.422 55.550 -0.128 RESID 120 (H): CB 28.628 28.628 31.315 -2.687 RESID 120 (H): H 8.134 8.134 7.975 0.159 RESID 121 (H): N 119.323 119.323 119.970 -0.647 RESID 121 (H): HA 4.242 4.242 4.948 -0.706 RESID 121 (H): CA 56.732 56.732 55.388 1.344 RESID 121 (H): H 8.372 8.372 8.767 -0.395 RESID 122 (H): N 126.032 126.032 122.599 3.433 RESID 122 (H): CA 57.036 57.036 59.071 -2.035 RESID 122 (H): CB 29.923 29.923 29.837 0.086 RESID 122 (H): H 7.900 7.900 9.048 -1.148 RESID 123 (H): N 121.012 121.012 116.324 4.688 RESID 123 (H): HA 4.595 4.595 4.354 0.241 RESID 123 (H): CA 55.372 55.372 59.100 -3.728 RESID 123 (H): CB 29.165 29.165 29.465 -0.300 RESID 123 (H): H 8.595 8.595 8.388 0.207 RESID 124 (H): N 120.343 120.343 115.616 4.727 RESID 124 (H): CA 57.380 57.380 58.385 -1.004 RESID 124 (H): CB 35.491 35.491 30.791 4.700 RESID 124 (H): H 8.558 8.558 8.205 0.353 N HA C CA CB H RESID 4 (E): -1.124 ----- -3.066 0.912 -0.174 -0.203 RESID 5 (L): -6.652 -0.245 0.375 0.048 -0.953 0.132 RESID 6 (S): -4.850 0.055 1.342 -1.259 1.226 0.246 RESID 7 (Q): -3.323 -0.041 ----- -0.147 ----- -0.092 RESID 8 (H): ----- ----- 1.159 ----- ----- ----- RESID 9 (E): 1.391 -0.126 -0.857 -1.352 -0.505 -0.197 RESID 10 (R): 0.669 0.029 0.181 0.554 -0.719 1.170 RESID 11 (Y): 0.478 0.063 -1.195 -0.641 -0.005 -0.626 RESID 12 (V): 0.591 -0.412 -0.757 0.861 -0.735 0.596 RESID 13 (E): 0.931 0.280 -3.553 -3.382 -1.181 0.787 RESID 14 (Q): -1.002 -0.482 ----- -4.234 1.386 -1.075 RESID 15 (L): ----- 0.128 ----- 0.870 0.082 ----- RESID 16 (K): ----- -0.071 -1.685 0.930 0.032 ----- RESID 17 (Q): -0.950 -0.141 ----- -0.138 -0.799 -0.156 RESID 18 (A): ----- -0.155 -0.010 -0.097 -0.639 ----- RESID 19 (L): 0.222 -0.020 -3.711 0.848 -0.691 0.567 RESID 20 (K): -2.510 ----- -1.338 1.129 ----- 0.797 RESID 21 (T): 4.020 -0.056 -0.379 1.105 0.077 0.215 RESID 22 (R): -0.225 0.065 -0.754 -1.026 -0.544 -0.291 RESID 23 (G): 1.526 ----- -0.044 1.011 ----- 0.342 RESID 24 (V): -2.219 -0.267 0.300 1.541 -1.161 -0.018 RESID 25 (K): 4.541 -0.448 0.501 0.448 -1.568 0.292 RESID 26 (V): 1.851 -0.312 -0.861 -0.882 2.169 -0.804 RESID 27 (K): -0.649 -0.499 ----- 0.542 -2.524 0.679 RESID 28 (Y): ----- ----- ----- -4.810 -0.554 ----- RESID 29 (A): 1.119 -0.155 0.692 0.362 0.720 -0.102 RESID 30 (D): -2.078 0.012 0.137 -0.528 -0.671 -1.536 RESID 31 (L): 3.047 -0.681 ----- -1.112 -1.079 0.160 RESID 32 (L): ----- -0.180 -0.214 0.050 -0.398 ----- RESID 33 (K): -0.746 0.186 1.529 0.040 -0.757 -0.629 RESID 34 (F): 2.285 ----- ----- -1.335 ----- -0.879 RESID 35 (F): ----- -0.254 -0.806 -0.360 -1.923 ----- RESID 36 (D): 0.041 ----- -1.921 0.840 -0.840 0.443 RESID 37 (F): 3.139 ----- 1.243 0.711 -0.120 -0.642 RESID 38 (V): 7.562 -0.476 -1.779 1.512 -0.893 0.449 RESID 39 (K): 0.411 -0.446 -2.034 0.930 0.014 -0.067 RESID 40 (D): -2.308 -0.179 ----- -0.046 -0.188 0.056 RESID 41 (T): 1.548 ----- 0.111 ----- ----- -0.389 RESID 42 (C): -2.720 ----- ----- -2.304 3.083 -1.084 RESID 43 (P): ----- -0.018 0.124 0.992 -0.925 ----- RESID 44 (W): -3.167 -0.033 1.967 4.308 -1.101 -1.137 RESID 45 (F): 9.528 -0.143 ----- 5.363 -0.977 0.403 RESID 46 (P): ----- -0.140 -0.440 0.305 -1.063 ----- RESID 47 (Q): -3.533 -0.127 0.058 0.034 0.524 -1.801 RESID 48 (E): 0.066 -0.240 2.588 2.018 -1.598 0.012 RESID 49 (G): -2.696 ----- -2.837 1.420 ----- -0.256 RESID 50 (T): -0.477 -0.273 ----- 2.221 -0.672 -0.161 RESID 51 (I): ----- -0.219 -2.152 -1.259 -3.702 ----- RESID 52 (D): -3.539 -0.369 0.148 -1.470 -0.718 -2.221 RESID 53 (I): -5.737 -0.168 -0.785 -1.018 -0.665 -0.059 RESID 54 (K): 1.587 0.058 1.317 0.232 -0.461 0.008 RESID 55 (R): 2.461 0.415 1.327 1.015 7.886 -0.101 RESID 56 (W): 0.051 0.947 2.668 0.414 0.826 1.111 RESID 57 (R): 4.312 0.916 -0.158 0.893 -0.148 1.720 RESID 58 (R): 0.549 0.271 1.224 0.370 -0.254 0.286 RESID 59 (V): 3.718 -0.066 -0.562 0.339 -0.777 0.153 RESID 60 (G): 0.011 ----- 0.522 -1.046 ----- -0.433 RESID 61 (D): 0.602 -0.202 0.085 0.368 -0.801 -0.082 RESID 62 (C): 2.588 ----- -0.197 -2.275 -1.081 0.143 RESID 63 (F): 0.292 -0.144 -0.038 -4.327 -1.947 0.496 RESID 64 (Q): -1.092 0.110 -0.267 0.002 0.225 -0.319 RESID 65 (D): -0.049 0.113 ----- 0.090 0.096 -0.041 RESID 66 (Y): ----- 0.415 1.532 -0.529 -0.865 ----- RESID 67 (Y): 4.370 -0.339 0.121 -0.007 -0.261 0.783 RESID 68 (N): 0.435 -0.043 -0.626 -0.636 -0.082 0.001 RESID 69 (T): 0.894 0.027 -0.305 0.288 1.620 0.301 RESID 70 (F): -2.132 0.146 0.884 0.798 2.452 1.407 RESID 71 (G): -0.203 ----- ----- -0.272 ----- -0.428 RESID 72 (P): ----- 0.175 1.192 1.029 -0.651 ----- RESID 73 (E): -8.121 -0.156 -0.040 -0.307 -0.609 -0.406 RESID 74 (K): -2.514 0.256 -0.974 -1.264 2.255 -0.775 RESID 75 (V): -2.667 0.366 ----- -3.382 2.192 -0.903 RESID 76 (P): ----- 0.197 0.917 -1.213 -0.046 ----- RESID 77 (V): -4.798 0.085 ----- 0.403 0.111 -0.012 RESID 78 (T): -3.830 -0.213 -0.589 -2.936 0.523 -0.990 RESID 79 (A): -0.235 -0.325 -0.503 0.043 -0.751 0.229 RESID 80 (F): -3.877 -0.061 0.309 1.437 -0.911 -1.868 RESID 81 (S): 0.537 ----- ----- -0.834 ----- -0.136 RESID 82 (Y): -0.176 0.012 0.230 -2.268 -4.104 0.162 RESID 83 (W): 0.561 0.183 ----- 2.898 -0.855 0.437 RESID 84 (N): ----- 0.479 -1.454 0.774 1.421 ----- RESID 85 (L): -0.138 -0.032 0.093 0.521 -0.249 -0.139 RESID 86 (I): -2.313 -0.126 -1.257 -4.081 -3.537 -0.633 RESID 87 (K): 1.612 -0.624 -0.818 0.229 -0.815 0.081 RESID 88 (E): -2.850 -0.454 0.075 0.743 0.543 0.192 RESID 89 (L): -3.500 -0.151 ----- -0.166 0.003 -0.702 RESID 90 (I): ----- -0.379 ----- 0.753 -0.565 ----- RESID 91 (D): ----- -0.498 ----- 1.626 -0.156 ----- RESID 92 (K): 0.444 ----- ----- -2.613 -1.075 0.412 RESID 93 (K): ----- 0.315 ----- -2.465 -0.986 ----- RESID 94 (E): -3.091 0.080 -0.674 -0.986 -0.025 0.099 RESID 95 (V): 1.293 0.002 ----- -1.375 0.256 0.448 RESID 96 (N): ----- ----- ----- ----- ----- -1.021 RESID 97 (P): ----- 0.213 1.118 -0.057 0.534 ----- RESID 98 (Q): -0.017 -0.031 1.629 -3.062 0.927 -0.186 RESID 99 (V): 0.966 -0.344 ----- 1.876 -0.186 0.128 RESID 101 (A): ----- 0.097 0.354 -0.207 -0.454 ----- RESID 102 (A): -1.429 -0.515 1.659 0.895 -0.860 -0.531 RESID 103 (V): 3.129 0.339 -1.415 -2.795 1.599 1.367 RESID 104 (A): 5.636 0.313 -1.266 -2.726 0.530 0.445 RESID 105 (Q): 3.910 0.316 ----- -2.276 3.719 0.786 RESID 106 (T): ----- 0.271 -1.167 -2.868 0.365 ----- RESID 107 (E): 2.698 -0.032 0.108 0.511 -0.188 0.664 RESID 108 (E): 2.967 -0.335 -1.447 1.533 -0.679 -0.247 RESID 109 (I): -0.693 0.298 -0.067 -2.126 0.464 -0.872 RESID 110 (L): 6.408 0.224 -0.882 -1.155 0.082 0.691 RESID 111 (K): 3.667 -0.040 0.409 0.693 0.595 0.211 RESID 112 (S): -5.721 0.112 0.473 -2.218 -0.169 -0.399 RESID 113 (N): 3.953 -0.282 1.282 1.523 -1.592 0.090 RESID 114 (S): 1.334 0.163 -0.709 -0.893 -0.072 -0.522 RESID 115 (Q): 1.427 0.165 -0.073 -0.908 0.009 0.611 RESID 116 (T): 3.602 -0.078 -1.517 1.006 -0.494 -0.300 RESID 117 (D): 4.672 0.190 0.269 -1.666 0.168 -0.369 RESID 118 (L): 0.292 -0.219 1.720 1.861 -0.800 0.800 RESID 119 (E): -3.344 -0.169 0.846 1.328 -1.408 -0.230 RESID 120 (H): -4.925 -0.402 ----- -0.128 -2.687 0.159 RESID 121 (H): -0.647 -0.706 ----- 1.344 ----- -0.395 RESID 122 (H): 3.433 ----- ----- -2.035 0.086 -1.148 RESID 123 (H): 4.688 0.241 ----- -3.728 -0.300 0.207 RESID 124 (H): 4.727 ----- ----- -1.004 4.700 0.353 DATA CS_STAT_INFO N RMS: 3.114 ppm Count: 100 Average Difference: -0.218 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 107 Average Difference: 0.043 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 89 Average Difference: 0.145 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 118 Average Difference: 0.248 +/- 1.698 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 108 Average Difference: 0.180 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 101 Average Difference: 0.054 +/- 0.685 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.268 1.960 RESID 3 (Q): HA 3.896 3.896 4.044 -0.148 RESID 3 (Q): C 178.672 178.672 178.136 0.536 RESID 3 (Q): CA 58.794 58.794 58.030 0.764 RESID 3 (Q): H 9.310 9.310 8.513 0.797 RESID 4 (E): N 119.529 119.529 120.002 -0.473 RESID 4 (E): C 175.504 175.504 178.435 -2.931 RESID 4 (E): CA 59.561 59.561 58.645 0.916 RESID 4 (E): CB 28.876 28.876 29.182 -0.306 RESID 4 (E): H 8.489 8.489 8.800 -0.311 RESID 5 (L): N 114.832 114.832 121.350 -6.518 RESID 5 (L): HA 3.716 3.716 3.976 -0.260 RESID 5 (L): C 178.276 178.276 178.154 0.122 RESID 5 (L): CA 57.813 57.813 57.699 0.114 RESID 5 (L): CB 40.844 40.844 41.813 -0.969 RESID 5 (L): H 8.210 8.210 7.587 0.623 RESID 6 (S): N 109.726 109.726 114.785 -5.059 RESID 6 (S): HA 4.127 4.127 4.071 0.056 RESID 6 (S): C 178.508 178.508 176.488 2.020 RESID 6 (S): CA 60.401 60.401 62.256 -1.855 RESID 6 (S): CB 63.535 63.535 62.990 0.545 RESID 6 (S): H 8.247 8.247 8.052 0.195 RESID 7 (Q): N 117.203 117.203 120.638 -3.435 RESID 7 (Q): HA 4.026 4.026 4.043 -0.017 RESID 7 (Q): CA 58.474 58.474 58.693 -0.219 RESID 7 (Q): H 8.719 8.719 8.763 -0.044 RESID 8 (H): C 178.622 178.622 177.264 1.358 RESID 9 (E): N 120.357 120.357 119.062 1.295 RESID 9 (E): HA 3.969 3.969 4.018 -0.049 RESID 9 (E): C 178.408 178.408 179.093 -0.685 RESID 9 (E): CA 58.244 58.244 59.535 -1.291 RESID 9 (E): CB 29.013 29.013 29.686 -0.672 RESID 9 (E): H 7.701 7.701 7.876 -0.175 RESID 10 (R): N 118.791 118.791 118.226 0.565 RESID 10 (R): HA 4.124 4.124 3.973 0.151 RESID 10 (R): C 178.599 178.599 178.564 0.035 RESID 10 (R): CA 58.633 58.633 59.194 -0.561 RESID 10 (R): CB 29.005 29.005 30.213 -1.208 RESID 10 (R): H 8.910 8.910 7.782 1.128 RESID 11 (Y): N 121.239 121.239 120.570 0.669 RESID 11 (Y): HA 4.186 4.186 4.064 0.122 RESID 11 (Y): C 176.644 176.644 177.768 -1.124 RESID 11 (Y): CA 61.311 61.311 61.889 -0.578 RESID 11 (Y): CB 37.956 37.956 38.144 -0.188 RESID 11 (Y): H 7.562 7.562 8.446 -0.884 RESID 12 (V): N 119.249 119.249 118.732 0.517 RESID 12 (V): HA 3.119 3.119 3.460 -0.341 RESID 12 (V): C 177.275 177.275 177.661 -0.386 RESID 12 (V): CA 66.925 66.925 66.129 0.796 RESID 12 (V): CB 30.981 30.981 31.712 -0.731 RESID 12 (V): H 8.087 8.087 7.512 0.575 RESID 13 (E): N 119.569 119.569 119.279 0.290 RESID 13 (E): HA 4.213 4.213 3.965 0.248 RESID 13 (E): C 175.207 175.207 178.617 -3.410 RESID 13 (E): CA 55.971 55.971 58.846 -2.875 RESID 13 (E): CB 28.439 28.439 29.766 -1.327 RESID 13 (E): H 8.312 8.312 7.479 0.833 RESID 14 (Q): N 119.375 119.375 119.880 -0.505 RESID 14 (Q): HA 3.657 3.657 3.949 -0.292 RESID 14 (Q): CA 54.294 54.294 58.547 -4.253 RESID 14 (Q): CB 29.681 29.681 28.174 1.507 RESID 14 (Q): H 7.690 7.690 8.657 -0.967 RESID 15 (L): HA 3.865 3.865 3.711 0.154 RESID 15 (L): CA 58.177 58.177 57.277 0.900 RESID 15 (L): CB 40.693 40.693 40.612 0.081 RESID 16 (K): HA 3.737 3.737 3.803 -0.066 RESID 16 (K): C 177.817 177.817 179.403 -1.586 RESID 16 (K): CA 60.352 60.352 59.373 0.979 RESID 16 (K): CB 32.106 32.106 31.942 0.164 RESID 17 (Q): N 117.498 117.498 118.041 -0.543 RESID 17 (Q): HA 3.864 3.864 4.004 -0.140 RESID 17 (Q): CA 58.307 58.307 58.207 0.100 RESID 17 (Q): CB 27.788 27.788 28.312 -0.524 RESID 17 (Q): H 7.862 7.862 7.872 -0.010 RESID 18 (A): HA 3.793 3.793 3.935 -0.142 RESID 18 (A): C 179.147 179.147 179.987 -0.840 RESID 18 (A): CA 54.792 54.792 54.844 -0.052 RESID 18 (A): CB 17.693 17.693 18.090 -0.397 RESID 19 (L): N 117.278 117.278 118.110 -0.832 RESID 19 (L): HA 3.784 3.784 3.740 0.044 RESID 19 (L): C 174.935 174.935 179.121 -4.186 RESID 19 (L): CA 57.731 57.731 57.121 0.610 RESID 19 (L): CB 40.703 40.703 41.364 -0.661 RESID 19 (L): H 8.168 8.168 7.745 0.423 RESID 20 (K): N 118.025 118.025 120.147 -2.122 RESID 20 (K): C 177.982 177.982 179.055 -1.073 RESID 20 (K): CA 60.439 60.439 59.246 1.193 RESID 20 (K): H 8.345 8.345 7.569 0.776 RESID 21 (T): N 116.345 116.345 112.757 3.588 RESID 21 (T): HA 4.126 4.126 4.112 0.014 RESID 21 (T): C 175.469 175.469 175.849 -0.380 RESID 21 (T): CA 64.643 64.643 64.450 0.193 RESID 21 (T): CB 68.652 68.652 68.505 0.147 RESID 21 (T): H 7.896 7.896 7.478 0.418 RESID 22 (R): N 118.792 118.792 120.060 -1.268 RESID 22 (R): HA 4.375 4.375 4.270 0.105 RESID 22 (R): C 176.364 176.364 176.965 -0.601 RESID 22 (R): CA 54.157 54.157 55.474 -1.317 RESID 22 (R): CB 29.453 29.453 29.808 -0.355 RESID 22 (R): H 7.317 7.317 7.883 -0.566 RESID 23 (G): N 108.428 108.428 106.550 1.878 RESID 23 (G): C 174.154 174.154 174.142 0.012 RESID 23 (G): CA 45.953 45.953 45.235 0.718 RESID 23 (G): H 7.881 7.881 7.607 0.274 RESID 24 (V): N 117.319 117.319 117.744 -0.425 RESID 24 (V): HA 4.036 4.036 4.102 -0.066 RESID 24 (V): C 175.601 175.601 175.120 0.481 RESID 24 (V): CA 61.635 61.635 60.597 1.038 RESID 24 (V): CB 32.589 32.589 33.191 -0.602 RESID 24 (V): H 7.431 7.431 7.098 0.333 RESID 25 (K): N 127.424 127.424 123.658 3.766 RESID 25 (K): HA 4.336 4.336 4.584 -0.248 RESID 25 (K): C 175.550 175.550 175.087 0.463 RESID 25 (K): CA 55.811 55.811 55.559 0.252 RESID 25 (K): CB 32.269 32.269 34.281 -2.012 RESID 25 (K): H 8.665 8.665 8.435 0.230 RESID 26 (V): N 120.764 120.764 118.826 1.938 RESID 26 (V): HA 4.140 4.140 4.247 -0.107 RESID 26 (V): C 174.206 174.206 174.951 -0.745 RESID 26 (V): CA 60.316 60.316 61.224 -0.908 RESID 26 (V): CB 33.920 33.920 32.253 1.667 RESID 26 (V): H 7.545 7.545 8.252 -0.707 RESID 27 (K): N 125.707 125.707 125.841 -0.134 RESID 27 (K): HA 4.115 4.115 4.363 -0.248 RESID 27 (K): CA 55.211 55.211 54.285 0.926 RESID 27 (K): CB 31.930 31.930 35.579 -3.649 RESID 27 (K): H 8.608 8.608 8.171 0.437 RESID 28 (Y): CA 56.418 56.418 62.028 -5.610 RESID 28 (Y): CB 37.036 37.036 37.453 -0.417 RESID 29 (A): N 120.712 120.712 121.161 -0.449 RESID 29 (A): HA 3.712 3.712 4.004 -0.292 RESID 29 (A): C 180.210 180.210 179.579 0.631 RESID 29 (A): CA 54.911 54.911 54.642 0.269 RESID 29 (A): CB 18.034 18.034 17.468 0.566 RESID 29 (A): H 8.326 8.326 8.354 -0.028 RESID 30 (D): N 117.166 117.166 119.234 -2.068 RESID 30 (D): HA 4.379 4.379 4.357 0.022 RESID 30 (D): C 178.427 178.427 178.310 0.117 RESID 30 (D): CA 56.459 56.459 57.141 -0.682 RESID 30 (D): CB 39.962 39.962 39.809 0.153 RESID 30 (D): H 6.913 6.913 8.887 -1.974 RESID 31 (L): N 123.105 123.105 120.833 2.272 RESID 31 (L): HA 3.491 3.491 4.271 -0.779 RESID 31 (L): CA 56.841 56.841 57.895 -1.054 RESID 31 (L): CB 40.888 40.888 42.091 -1.203 RESID 31 (L): H 7.543 7.543 7.569 -0.026 RESID 32 (L): HA 3.611 3.611 3.915 -0.304 RESID 32 (L): C 179.120 179.120 179.319 -0.199 RESID 32 (L): CA 58.103 58.103 58.197 -0.094 RESID 32 (L): CB 40.594 40.594 41.212 -0.618 RESID 33 (K): N 118.074 118.074 118.618 -0.544 RESID 33 (K): HA 4.202 4.202 4.177 0.025 RESID 33 (K): C 180.044 180.044 178.828 1.216 RESID 33 (K): CA 59.081 59.081 59.104 -0.023 RESID 33 (K): CB 31.735 31.735 32.835 -1.100 RESID 33 (K): H 7.189 7.189 8.155 -0.966 RESID 34 (F): N 122.977 122.977 120.523 2.454 RESID 34 (F): CA 60.402 60.402 61.953 -1.550 RESID 34 (F): H 7.768 7.768 8.827 -1.059 RESID 35 (F): HA 3.800 3.800 4.102 -0.302 RESID 35 (F): C 176.355 176.355 177.019 -0.664 RESID 35 (F): CA 61.813 61.813 62.005 -0.192 RESID 35 (F): CB 37.164 37.164 39.129 -1.965 RESID 36 (D): N 119.969 119.969 119.680 0.289 RESID 36 (D): C 177.087 177.087 178.724 -1.637 RESID 36 (D): CA 58.278 58.278 56.967 1.311 RESID 36 (D): CB 39.578 39.578 40.367 -0.789 RESID 36 (D): H 8.338 8.338 7.931 0.407 RESID 37 (F): N 122.901 122.901 121.235 1.666 RESID 37 (F): C 178.788 178.788 177.067 1.721 RESID 37 (F): CA 61.416 61.416 61.327 0.089 RESID 37 (F): CB 38.369 38.369 39.207 -0.838 RESID 37 (F): H 7.860 7.860 8.249 -0.389 RESID 38 (V): N 122.329 122.329 113.548 8.781 RESID 38 (V): HA 3.100 3.100 3.614 -0.514 RESID 38 (V): C 176.147 176.147 177.512 -1.365 RESID 38 (V): CA 67.153 67.153 64.851 2.302 RESID 38 (V): CB 30.625 30.625 31.542 -0.917 RESID 38 (V): H 8.451 8.451 7.478 0.973 RESID 39 (K): N 118.837 118.837 119.724 -0.887 RESID 39 (K): HA 3.473 3.473 3.886 -0.413 RESID 39 (K): C 176.361 176.361 177.823 -1.462 RESID 39 (K): CA 59.519 59.519 59.228 0.291 RESID 39 (K): CB 31.628 31.628 32.082 -0.454 RESID 39 (K): H 7.581 7.581 7.574 0.007 RESID 40 (D): N 116.210 116.210 118.350 -2.140 RESID 40 (D): HA 4.261 4.261 4.405 -0.144 RESID 40 (D): CA 56.580 56.580 56.844 -0.265 RESID 40 (D): CB 40.977 40.977 40.903 0.074 RESID 40 (D): H 8.052 8.052 7.813 0.239 RESID 41 (T): N 109.215 109.215 108.454 0.761 RESID 41 (T): C 174.559 174.559 174.339 0.220 RESID 41 (T): H 7.232 7.232 7.973 -0.741 RESID 42 (C): N 117.927 117.927 120.464 -2.537 RESID 42 (C): CA 55.865 55.865 57.923 -2.058 RESID 42 (C): CB 28.500 28.500 24.508 3.992 RESID 42 (C): H 7.197 7.197 8.510 -1.313 RESID 43 (P): HA 3.987 3.987 3.946 0.041 RESID 43 (P): C 176.688 176.688 177.364 -0.676 RESID 43 (P): CA 65.206 65.206 64.588 0.618 RESID 43 (P): CB 30.767 30.767 31.952 -1.185 RESID 44 (W): N 113.805 113.805 117.193 -3.388 RESID 44 (W): HA 4.361 4.361 4.658 -0.297 RESID 44 (W): C 176.982 176.982 175.480 1.502 RESID 44 (W): CA 61.758 61.758 57.141 4.617 RESID 44 (W): CB 27.771 27.771 28.440 -0.669 RESID 44 (W): H 6.632 6.632 8.011 -1.379 RESID 45 (F): N 123.019 123.019 115.890 7.129 RESID 45 (F): HA 4.043 4.043 4.148 -0.105 RESID 45 (F): CA 62.990 62.990 58.323 4.667 RESID 45 (F): CB 35.109 35.109 36.480 -1.371 RESID 45 (F): H 7.302 7.302 7.129 0.173 RESID 46 (P): HA 4.015 4.015 4.058 -0.043 RESID 46 (P): C 176.462 176.462 177.045 -0.583 RESID 46 (P): CA 64.582 64.582 64.288 0.294 RESID 46 (P): CB 30.254 30.254 31.347 -1.093 RESID 47 (Q): N 114.404 114.404 117.858 -3.454 RESID 47 (Q): HA 3.941 3.941 4.116 -0.175 RESID 47 (Q): C 177.234 177.234 177.219 0.015 RESID 47 (Q): CA 58.328 58.328 58.177 0.151 RESID 47 (Q): CB 28.471 28.471 28.390 0.082 RESID 47 (Q): H 6.544 6.544 8.548 -2.004 RESID 48 (E): N 117.356 117.356 117.941 -0.585 RESID 48 (E): HA 4.085 4.085 4.274 -0.189 RESID 48 (E): C 179.130 179.130 176.801 2.329 RESID 48 (E): CA 58.215 58.215 56.543 1.672 RESID 48 (E): CB 29.247 29.247 31.474 -2.227 RESID 48 (E): H 7.710 7.710 7.817 -0.107 RESID 49 (G): N 105.456 105.456 107.663 -2.207 RESID 49 (G): C 171.006 171.006 173.542 -2.536 RESID 49 (G): CA 47.085 47.085 44.940 2.145 RESID 49 (G): H 7.296 7.296 7.863 -0.567 RESID 50 (T): N 114.015 114.015 115.440 -1.425 RESID 50 (T): HA 4.248 4.248 4.692 -0.444 RESID 50 (T): CA 61.830 61.830 59.709 2.121 RESID 50 (T): CB 70.692 70.692 71.676 -0.984 RESID 50 (T): H 7.599 7.599 7.533 0.066 RESID 51 (I): HA 4.135 4.135 4.618 -0.483 RESID 51 (I): C 172.608 172.608 174.830 -2.222 RESID 51 (I): CA 59.075 59.075 61.135 -2.060 RESID 51 (I): CB 35.416 35.416 39.808 -4.392 RESID 52 (D): N 121.859 121.859 126.711 -4.852 RESID 52 (D): HA 4.625 4.625 5.018 -0.393 RESID 52 (D): C 175.770 175.770 175.659 0.111 RESID 52 (D): CA 51.634 51.634 53.438 -1.804 RESID 52 (D): CB 42.528 42.528 42.285 0.243 RESID 52 (D): H 7.176 7.176 9.395 -2.219 RESID 53 (I): N 119.549 119.549 122.151 -2.602 RESID 53 (I): HA 4.150 4.150 4.429 -0.279 RESID 53 (I): C 176.961 176.961 177.158 -0.197 RESID 53 (I): CA 61.899 61.899 62.633 -0.734 RESID 53 (I): CB 37.700 37.700 39.237 -1.538 RESID 53 (I): H 8.777 8.777 8.758 0.019 RESID 54 (K): N 123.515 123.515 120.906 2.609 RESID 54 (K): HA 4.116 4.116 4.242 -0.126 RESID 54 (K): C 180.448 180.448 178.802 1.646 RESID 54 (K): CA 59.934 59.934 59.792 0.142 RESID 54 (K): CB 31.875 31.875 32.035 -0.160 RESID 54 (K): H 8.106 8.106 8.437 -0.331 RESID 55 (R): N 120.371 120.371 120.323 0.048 RESID 55 (R): HA 4.422 4.422 4.048 0.374 RESID 55 (R): C 179.159 179.159 178.162 0.997 RESID 55 (R): CA 59.726 59.726 59.120 0.606 RESID 55 (R): CB 37.368 37.368 29.777 7.591 RESID 55 (R): H 9.183 9.183 8.634 0.549 RESID 56 (W): N 120.755 120.755 119.766 0.989 RESID 56 (W): HA 4.747 4.747 3.930 0.817 RESID 56 (W): C 179.954 179.954 176.977 2.977 RESID 56 (W): CA 60.105 60.105 59.874 0.231 RESID 56 (W): CB 29.997 29.997 29.014 0.983 RESID 56 (W): H 8.927 8.927 8.429 0.498 RESID 57 (R): N 122.194 122.194 118.495 3.699 RESID 57 (R): HA 4.406 4.406 3.519 0.887 RESID 57 (R): C 178.101 178.101 178.707 -0.606 RESID 57 (R): CA 60.198 60.198 59.355 0.843 RESID 57 (R): CB 29.585 29.585 29.693 -0.108 RESID 57 (R): H 9.220 9.220 7.516 1.704 RESID 58 (R): N 120.674 120.674 119.784 0.890 RESID 58 (R): HA 4.186 4.186 3.945 0.241 RESID 58 (R): C 179.445 179.445 178.647 0.798 RESID 58 (R): CA 59.832 59.832 59.566 0.265 RESID 58 (R): CB 29.753 29.753 30.000 -0.247 RESID 58 (R): H 7.605 7.605 7.400 0.205 RESID 59 (V): N 121.833 121.833 119.126 2.707 RESID 59 (V): HA 3.675 3.675 3.710 -0.035 RESID 59 (V): C 176.565 176.565 177.131 -0.566 RESID 59 (V): CA 65.920 65.920 65.418 0.502 RESID 59 (V): CB 30.785 30.785 31.514 -0.729 RESID 59 (V): H 7.819 7.819 7.365 0.454 RESID 60 (G): N 106.521 106.521 106.701 -0.180 RESID 60 (G): C 175.923 175.923 175.651 0.272 RESID 60 (G): CA 45.982 45.982 47.184 -1.202 RESID 60 (G): H 7.540 7.540 7.729 -0.189 RESID 61 (D): N 123.066 123.066 123.294 -0.228 RESID 61 (D): HA 4.261 4.261 4.481 -0.220 RESID 61 (D): C 178.537 178.537 178.669 -0.132 RESID 61 (D): CA 56.907 56.907 57.215 -0.308 RESID 61 (D): CB 39.654 39.654 40.200 -0.546 RESID 61 (D): H 8.197 8.197 8.357 -0.160 RESID 62 (C): N 121.005 121.005 119.403 1.602 RESID 62 (C): C 177.083 177.083 176.730 0.353 RESID 62 (C): CA 62.380 62.380 64.264 -1.885 RESID 62 (C): CB 26.011 26.011 27.241 -1.230 RESID 62 (C): H 7.858 7.858 7.562 0.296 RESID 63 (F): N 119.362 119.362 118.709 0.653 RESID 63 (F): HA 4.117 4.117 4.318 -0.201 RESID 63 (F): C 178.081 178.081 178.186 -0.105 RESID 63 (F): CA 57.843 57.843 62.385 -4.542 RESID 63 (F): CB 36.605 36.605 38.830 -2.224 RESID 63 (F): H 8.530 8.530 8.001 0.529 RESID 64 (Q): N 118.829 118.829 120.057 -1.228 RESID 64 (Q): HA 4.199 4.199 4.073 0.126 RESID 64 (Q): C 177.645 177.645 177.855 -0.210 RESID 64 (Q): CA 59.094 59.094 59.460 -0.366 RESID 64 (Q): CB 28.337 28.337 28.537 -0.200 RESID 64 (Q): H 8.236 8.236 8.776 -0.540 RESID 65 (D): N 120.234 120.234 120.645 -0.411 RESID 65 (D): HA 4.481 4.481 4.315 0.166 RESID 65 (D): CA 57.301 57.301 57.069 0.232 RESID 65 (D): CB 40.773 40.773 40.419 0.354 RESID 65 (D): H 8.257 8.257 8.033 0.224 RESID 66 (Y): HA 4.598 4.598 4.250 0.348 RESID 66 (Y): C 178.524 178.524 178.553 -0.029 RESID 66 (Y): CA 60.355 60.355 61.453 -1.099 RESID 66 (Y): CB 37.796 37.796 38.495 -0.699 RESID 67 (Y): N 122.741 122.741 120.148 2.593 RESID 67 (Y): HA 4.044 4.044 4.397 -0.353 RESID 67 (Y): C 178.220 178.220 178.274 -0.054 RESID 67 (Y): CA 61.726 61.726 61.664 0.062 RESID 67 (Y): CB 38.932 38.932 38.861 0.071 RESID 67 (Y): H 9.083 9.083 8.709 0.374 RESID 68 (N): N 118.530 118.530 118.026 0.504 RESID 68 (N): HA 4.378 4.378 4.433 -0.055 RESID 68 (N): C 176.633 176.633 177.635 -1.002 RESID 68 (N): CA 55.293 55.293 55.938 -0.645 RESID 68 (N): CB 37.860 37.860 38.116 -0.256 RESID 68 (N): H 8.796 8.796 8.781 0.015 RESID 69 (T): N 114.328 114.328 113.990 0.338 RESID 69 (T): HA 3.872 3.872 3.889 -0.017 RESID 69 (T): C 174.832 174.832 176.032 -1.200 RESID 69 (T): CA 65.224 65.224 64.877 0.347 RESID 69 (T): CB 69.484 69.484 68.531 0.953 RESID 69 (T): H 7.960 7.960 7.798 0.162 RESID 70 (F): N 118.107 118.107 120.650 -2.543 RESID 70 (F): HA 4.626 4.626 4.267 0.359 RESID 70 (F): C 176.495 176.495 176.692 -0.197 RESID 70 (F): CA 58.409 58.409 59.197 -0.788 RESID 70 (F): CB 40.742 40.742 39.433 1.309 RESID 70 (F): H 8.591 8.591 7.508 1.083 RESID 71 (G): N 109.309 109.309 106.431 2.878 RESID 71 (G): CA 44.684 44.684 44.463 0.221 RESID 71 (G): H 7.893 7.893 7.811 0.082 RESID 72 (P): HA 4.691 4.691 4.529 0.162 RESID 72 (P): C 177.772 177.772 176.549 1.223 RESID 72 (P): CA 63.458 63.458 62.478 0.980 RESID 72 (P): CB 31.823 31.823 32.047 -0.224 RESID 73 (E): N 117.421 117.421 123.414 -5.993 RESID 73 (E): HA 4.061 4.061 4.249 -0.188 RESID 73 (E): C 177.236 177.236 177.550 -0.314 RESID 73 (E): CA 58.570 58.570 58.497 0.073 RESID 73 (E): CB 28.853 28.853 29.214 -0.361 RESID 73 (E): H 8.595 8.595 8.796 -0.201 RESID 74 (K): N 116.846 116.846 120.037 -3.191 RESID 74 (K): HA 4.381 4.381 4.166 0.215 RESID 74 (K): C 175.662 175.662 176.777 -1.115 RESID 74 (K): CA 55.263 55.263 57.216 -1.953 RESID 74 (K): CB 33.891 33.891 31.948 1.943 RESID 74 (K): H 7.493 7.493 8.105 -0.612 RESID 75 (V): N 118.056 118.056 121.328 -3.272 RESID 75 (V): HA 4.423 4.423 4.132 0.291 RESID 75 (V): CA 58.438 58.438 62.503 -4.065 RESID 75 (V): CB 33.763 33.763 31.099 2.664 RESID 75 (V): H 7.342 7.342 8.305 -0.963 RESID 76 (P): HA 4.585 4.585 4.429 0.156 RESID 76 (P): C 178.543 178.543 177.960 0.583 RESID 76 (P): CA 61.911 61.911 63.396 -1.485 RESID 76 (P): CB 32.035 32.035 32.384 -0.349 RESID 77 (V): N 119.825 119.825 123.822 -3.997 RESID 77 (V): HA 3.921 3.921 3.960 -0.039 RESID 77 (V): CA 65.316 65.316 64.213 1.103 RESID 77 (V): CB 31.316 31.316 31.737 -0.421 RESID 77 (V): H 8.604 8.604 8.678 -0.074 RESID 78 (T): N 109.390 109.390 110.780 -1.390 RESID 78 (T): HA 3.914 3.914 3.969 -0.055 RESID 78 (T): C 175.732 175.732 175.886 -0.154 RESID 78 (T): CA 62.803 62.803 65.314 -2.511 RESID 78 (T): CB 68.357 68.357 68.463 -0.106 RESID 78 (T): H 7.380 7.380 8.370 -0.990 RESID 79 (A): N 123.661 123.661 124.450 -0.789 RESID 79 (A): HA 4.001 4.001 4.218 -0.217 RESID 79 (A): C 179.527 179.527 179.142 0.385 RESID 79 (A): CA 55.091 55.091 54.872 0.219 RESID 79 (A): CB 17.561 17.561 18.555 -0.994 RESID 79 (A): H 7.811 7.811 7.537 0.274 RESID 80 (F): N 114.258 114.258 119.398 -5.140 RESID 80 (F): HA 4.452 4.452 4.336 0.116 RESID 80 (F): C 178.586 178.586 177.124 1.462 RESID 80 (F): CA 61.656 61.656 60.545 1.111 RESID 80 (F): CB 37.694 37.694 39.358 -1.664 RESID 80 (F): H 7.306 7.306 9.082 -1.776 RESID 81 (S): N 116.865 116.865 116.284 0.581 RESID 81 (S): CA 61.824 61.824 61.953 -0.129 RESID 81 (S): H 7.733 7.733 7.913 -0.180 RESID 82 (Y): N 121.932 121.932 122.255 -0.323 RESID 82 (Y): HA 4.133 4.133 4.087 0.046 RESID 82 (Y): C 177.701 177.701 177.493 0.208 RESID 82 (Y): CA 60.027 60.027 61.927 -1.900 RESID 82 (Y): CB 34.104 34.104 38.283 -4.179 RESID 82 (Y): H 8.151 8.151 7.551 0.600 RESID 83 (W): N 120.817 120.817 120.004 0.813 RESID 83 (W): HA 4.436 4.436 4.272 0.164 RESID 83 (W): CA 63.975 63.975 61.447 2.528 RESID 83 (W): CB 28.557 28.557 29.333 -0.776 RESID 83 (W): H 8.645 8.645 8.135 0.510 RESID 84 (N): HA 4.230 4.230 3.896 0.334 RESID 84 (N): C 176.140 176.140 177.576 -1.436 RESID 84 (N): CA 56.683 56.683 55.922 0.761 RESID 84 (N): CB 39.116 39.116 37.593 1.523 RESID 85 (L): N 121.884 121.884 121.943 -0.059 RESID 85 (L): HA 4.054 4.054 4.074 -0.020 RESID 85 (L): C 178.369 178.369 178.241 0.128 RESID 85 (L): CA 58.228 58.228 57.654 0.574 RESID 85 (L): CB 41.576 41.576 41.822 -0.246 RESID 85 (L): H 7.751 7.751 7.728 0.023 RESID 86 (I): N 116.825 116.825 119.222 -2.397 RESID 86 (I): HA 3.462 3.462 3.570 -0.108 RESID 86 (I): C 176.809 176.809 177.976 -1.167 RESID 86 (I): CA 61.345 61.345 65.495 -4.150 RESID 86 (I): CB 34.099 34.099 37.662 -3.563 RESID 86 (I): H 7.952 7.952 8.523 -0.571 RESID 87 (K): N 121.846 121.846 119.991 1.855 RESID 87 (K): HA 3.231 3.231 3.725 -0.494 RESID 87 (K): C 177.221 177.221 177.990 -0.769 RESID 87 (K): CA 60.033 60.033 59.675 0.358 RESID 87 (K): CB 31.005 31.005 31.672 -0.666 RESID 87 (K): H 7.876 7.876 7.749 0.127 RESID 88 (E): N 116.331 116.331 119.458 -3.127 RESID 88 (E): HA 3.861 3.861 4.294 -0.433 RESID 88 (E): C 178.810 178.810 178.708 0.102 RESID 88 (E): CA 58.949 58.949 58.161 0.788 RESID 88 (E): CB 29.221 29.221 28.673 0.548 RESID 88 (E): H 7.679 7.679 7.509 0.170 RESID 89 (L): N 118.090 118.090 121.837 -3.747 RESID 89 (L): HA 3.909 3.909 4.045 -0.136 RESID 89 (L): CA 57.688 57.688 57.623 0.065 RESID 89 (L): CB 41.436 41.436 41.667 -0.231 RESID 89 (L): H 7.441 7.441 7.972 -0.531 RESID 90 (I): HA 3.344 3.344 3.701 -0.357 RESID 90 (I): CA 65.082 65.082 64.466 0.616 RESID 90 (I): CB 37.556 37.556 38.017 -0.461 RESID 91 (D): HA 3.894 3.894 4.336 -0.442 RESID 91 (D): CA 57.678 57.678 56.174 1.504 RESID 91 (D): CB 40.546 40.546 40.607 -0.061 RESID 92 (K): N 119.422 119.422 118.826 0.596 RESID 92 (K): CA 54.600 54.600 56.347 -1.747 RESID 92 (K): CB 32.014 32.014 33.174 -1.160 RESID 92 (K): H 7.903 7.903 7.473 0.430 RESID 93 (K): HA 4.541 4.541 4.191 0.350 RESID 93 (K): CA 55.202 55.202 56.854 -1.652 RESID 93 (K): CB 31.758 31.758 31.935 -0.177 RESID 94 (E): N 115.922 115.922 117.832 -1.910 RESID 94 (E): HA 4.283 4.283 4.136 0.147 RESID 94 (E): C 175.613 175.613 176.876 -1.263 RESID 94 (E): CA 56.296 56.296 57.557 -1.261 RESID 94 (E): CB 29.415 29.415 29.916 -0.501 RESID 94 (E): H 8.140 8.140 8.231 -0.091 RESID 95 (V): N 121.304 121.304 117.381 3.923 RESID 95 (V): HA 3.773 3.773 3.990 -0.217 RESID 95 (V): CA 62.257 62.257 62.319 -0.062 RESID 95 (V): CB 32.047 32.047 32.260 -0.213 RESID 95 (V): H 8.003 8.003 7.318 0.685 RESID 96 (N): H 7.518 7.518 8.212 -0.694 RESID 97 (P): HA 4.319 4.319 4.187 0.132 RESID 97 (P): C 179.088 179.088 177.804 1.284 RESID 97 (P): CA 64.963 64.963 65.040 -0.077 RESID 97 (P): CB 32.035 32.035 31.430 0.605 RESID 98 (Q): N 117.793 117.793 116.150 1.643 RESID 98 (Q): HA 3.952 3.952 3.983 -0.031 RESID 98 (Q): C 179.272 179.272 177.012 2.260 RESID 98 (Q): CA 55.691 55.691 58.342 -2.651 RESID 98 (Q): CB 28.378 28.378 27.320 1.058 RESID 98 (Q): H 8.351 8.351 8.441 -0.090 RESID 99 (V): N 121.247 121.247 120.166 1.081 RESID 99 (V): HA 3.440 3.440 3.861 -0.421 RESID 99 (V): CA 67.776 67.776 65.454 2.322 RESID 99 (V): CB 31.574 31.574 31.386 0.188 RESID 99 (V): H 7.901 7.901 7.579 0.322 RESID 101 (A): HA 4.218 4.218 4.046 0.172 RESID 101 (A): C 179.599 179.599 179.108 0.491 RESID 101 (A): CA 54.685 54.685 54.644 0.041 RESID 101 (A): CB 17.562 17.562 17.873 -0.311 RESID 102 (A): N 119.533 119.533 121.174 -1.641 RESID 102 (A): HA 4.005 4.005 3.978 0.027 RESID 102 (A): C 180.970 180.970 179.208 1.762 RESID 102 (A): CA 55.013 55.013 54.222 0.791 RESID 102 (A): CB 17.422 17.422 18.108 -0.686 RESID 102 (A): H 7.559 7.559 7.633 -0.074 RESID 103 (V): N 122.669 122.669 117.881 4.788 RESID 103 (V): HA 4.087 4.087 3.523 0.564 RESID 103 (V): C 175.666 175.666 176.735 -1.069 RESID 103 (V): CA 61.850 61.850 65.212 -3.362 RESID 103 (V): CB 32.576 32.576 30.947 1.629 RESID 103 (V): H 8.851 8.851 7.727 1.124 RESID 104 (A): N 128.048 128.048 119.305 8.743 RESID 104 (A): HA 4.288 4.288 4.029 0.259 RESID 104 (A): C 177.344 177.344 177.274 0.070 RESID 104 (A): CA 52.194 52.194 53.528 -1.334 RESID 104 (A): CB 19.021 19.021 19.266 -0.245 RESID 104 (A): H 8.374 8.374 7.679 0.695 RESID 105 (Q): N 120.285 120.285 115.163 5.122 RESID 105 (Q): HA 4.281 4.281 3.879 0.402 RESID 105 (Q): CA 55.656 55.656 57.442 -1.786 RESID 105 (Q): CB 32.581 32.581 27.699 4.882 RESID 105 (Q): H 8.374 8.374 7.659 0.715 RESID 106 (T): HA 4.293 4.293 4.568 -0.275 RESID 106 (T): C 174.384 174.384 174.436 -0.052 RESID 106 (T): CA 61.663 61.663 61.857 -0.194 RESID 106 (T): CB 69.458 69.458 69.273 0.185 RESID 107 (E): N 122.744 122.744 125.596 -2.852 RESID 107 (E): HA 4.241 4.241 4.446 -0.204 RESID 107 (E): C 176.331 176.331 176.234 0.097 RESID 107 (E): CA 56.621 56.621 56.092 0.529 RESID 107 (E): CB 30.004 30.004 30.545 -0.541 RESID 107 (E): H 8.415 8.415 8.538 -0.123 RESID 108 (E): N 121.993 121.993 120.071 1.922 RESID 108 (E): HA 4.184 4.184 4.616 -0.432 RESID 108 (E): C 176.404 176.404 177.335 -0.931 RESID 108 (E): CA 56.721 56.721 55.444 1.277 RESID 108 (E): CB 29.770 29.770 30.536 -0.766 RESID 108 (E): H 8.334 8.334 8.748 -0.414 RESID 109 (I): N 122.204 122.204 123.500 -1.296 RESID 109 (I): HA 4.052 4.052 3.776 0.276 RESID 109 (I): C 176.261 176.261 176.949 -0.688 RESID 109 (I): CA 61.245 61.245 63.623 -2.378 RESID 109 (I): CB 38.157 38.157 37.650 0.507 RESID 109 (I): H 8.068 8.068 9.035 -0.967 RESID 110 (L): N 125.608 125.608 121.486 4.122 RESID 110 (L): HA 4.295 4.295 3.897 0.398 RESID 110 (L): C 177.275 177.275 178.715 -1.440 RESID 110 (L): CA 55.103 55.103 57.735 -2.632 RESID 110 (L): CB 41.929 41.929 41.252 0.677 RESID 110 (L): H 8.187 8.187 7.725 0.462 RESID 111 (K): N 122.154 122.154 119.186 2.968 RESID 111 (K): HA 4.278 4.278 4.240 0.038 RESID 111 (K): C 176.606 176.606 177.746 -1.140 RESID 111 (K): CA 56.125 56.125 58.725 -2.600 RESID 111 (K): CB 32.423 32.423 32.455 -0.032 RESID 111 (K): H 8.206 8.206 8.240 -0.034 RESID 112 (S): N 116.381 116.381 113.102 3.279 RESID 112 (S): HA 4.395 4.395 4.247 0.148 RESID 112 (S): C 175.168 175.168 176.277 -1.109 RESID 112 (S): CA 58.456 58.456 61.030 -2.574 RESID 112 (S): CB 63.495 63.495 63.272 0.223 RESID 112 (S): H 8.217 8.217 7.736 0.481 RESID 113 (N): N 119.799 119.799 119.317 0.482 RESID 113 (N): HA 4.699 4.699 4.629 0.070 RESID 113 (N): C 175.552 175.552 174.933 0.619 RESID 113 (N): CA 53.592 53.592 54.718 -1.126 RESID 113 (N): CB 38.772 38.772 39.958 -1.186 RESID 113 (N): H 7.950 7.950 7.787 0.163 RESID 114 (S): N 115.430 115.430 111.090 4.340 RESID 114 (S): HA 4.382 4.382 4.717 -0.335 RESID 114 (S): C 174.558 174.558 172.612 1.946 RESID 114 (S): CA 58.919 58.919 57.881 1.038 RESID 114 (S): CB 63.494 63.494 64.481 -0.987 RESID 114 (S): H 7.970 7.970 7.825 0.145 RESID 115 (Q): N 121.973 121.973 120.486 1.487 RESID 115 (Q): HA 4.347 4.347 4.436 -0.089 RESID 115 (Q): C 176.246 176.246 176.595 -0.349 RESID 115 (Q): CA 56.036 56.036 56.529 -0.493 RESID 115 (Q): CB 29.196 29.196 29.174 0.022 RESID 115 (Q): H 8.382 8.382 8.769 -0.387 RESID 116 (T): N 114.701 114.701 111.151 3.550 RESID 116 (T): HA 4.238 4.238 4.111 0.127 RESID 116 (T): C 174.276 174.276 175.886 -1.610 RESID 116 (T): CA 62.221 62.221 64.555 -2.334 RESID 116 (T): CB 69.405 69.405 68.290 1.115 RESID 116 (T): H 8.070 8.070 7.952 0.118 RESID 117 (D): N 122.566 122.566 121.548 1.018 RESID 117 (D): HA 4.575 4.575 4.488 0.087 RESID 117 (D): C 176.241 176.241 176.054 0.187 RESID 117 (D): CA 54.286 54.286 56.419 -2.134 RESID 117 (D): CB 40.609 40.609 40.902 -0.293 RESID 117 (D): H 8.288 8.288 8.611 -0.323 RESID 118 (L): N 122.118 122.118 119.171 2.947 RESID 118 (L): HA 4.163 4.163 4.508 -0.345 RESID 118 (L): C 177.637 177.637 176.112 1.525 RESID 118 (L): CA 55.475 55.475 54.386 1.089 RESID 118 (L): CB 41.964 41.964 42.586 -0.622 RESID 118 (L): H 8.088 8.088 7.860 0.228 RESID 119 (E): N 119.527 119.527 123.256 -3.729 RESID 119 (E): HA 4.086 4.086 4.125 -0.039 RESID 119 (E): C 176.265 176.265 175.647 0.618 RESID 119 (E): CA 56.569 56.569 57.999 -1.430 RESID 119 (E): CB 29.486 29.486 29.864 -0.378 RESID 119 (E): H 8.134 8.134 8.517 -0.383 RESID 120 (H): N 118.076 118.076 116.788 1.288 RESID 120 (H): HA 4.485 4.485 4.715 -0.230 RESID 120 (H): CA 55.422 55.422 54.928 0.494 RESID 120 (H): CB 28.628 28.628 31.654 -3.026 RESID 120 (H): H 8.134 8.134 7.747 0.387 RESID 121 (H): N 119.323 119.323 119.725 -0.402 RESID 121 (H): HA 4.242 4.242 4.555 -0.313 RESID 121 (H): CA 56.732 56.732 55.892 0.841 RESID 121 (H): H 8.372 8.372 8.555 -0.183 RESID 122 (H): N 126.032 126.032 123.457 2.575 RESID 122 (H): CA 57.036 57.036 55.681 1.355 RESID 122 (H): CB 29.923 29.923 30.095 -0.172 RESID 122 (H): H 7.900 7.900 8.417 -0.517 RESID 123 (H): N 121.012 121.012 123.312 -2.300 RESID 123 (H): HA 4.595 4.595 4.642 -0.047 RESID 123 (H): CA 55.372 55.372 55.105 0.267 RESID 123 (H): CB 29.165 29.165 31.733 -2.568 RESID 123 (H): H 8.595 8.595 8.197 0.398 RESID 124 (H): N 120.343 120.343 120.794 -0.451 RESID 124 (H): CA 57.380 57.380 58.256 -0.876 RESID 124 (H): CB 35.491 35.491 30.015 5.476 RESID 124 (H): H 8.558 8.558 8.605 -0.047 N HA C CA CB H RESID 4 (E): -0.473 ----- -2.931 0.916 -0.306 -0.311 RESID 5 (L): -6.518 -0.260 0.122 0.114 -0.969 0.623 RESID 6 (S): -5.059 0.056 2.020 -1.855 0.545 0.195 RESID 7 (Q): -3.435 -0.017 ----- -0.219 ----- -0.044 RESID 8 (H): ----- ----- 1.358 ----- ----- ----- RESID 9 (E): 1.295 -0.049 -0.685 -1.291 -0.672 -0.175 RESID 10 (R): 0.565 0.151 0.035 -0.561 -1.208 1.128 RESID 11 (Y): 0.669 0.122 -1.124 -0.578 -0.188 -0.884 RESID 12 (V): 0.517 -0.341 -0.386 0.796 -0.731 0.575 RESID 13 (E): 0.290 0.248 -3.410 -2.875 -1.327 0.833 RESID 14 (Q): -0.505 -0.292 ----- -4.253 1.507 -0.967 RESID 15 (L): ----- 0.154 ----- 0.900 0.081 ----- RESID 16 (K): ----- -0.066 -1.586 0.979 0.164 ----- RESID 17 (Q): -0.543 -0.140 ----- 0.100 -0.524 -0.010 RESID 18 (A): ----- -0.142 -0.840 -0.052 -0.397 ----- RESID 19 (L): -0.832 0.044 -4.186 0.610 -0.661 0.423 RESID 20 (K): -2.122 ----- -1.073 1.193 ----- 0.776 RESID 21 (T): 3.588 0.014 -0.380 0.193 0.147 0.418 RESID 22 (R): -1.268 0.105 -0.601 -1.317 -0.355 -0.566 RESID 23 (G): 1.878 ----- 0.012 0.718 ----- 0.274 RESID 24 (V): -0.425 -0.066 0.481 1.038 -0.602 0.333 RESID 25 (K): 3.766 -0.248 0.463 0.252 -2.012 0.230 RESID 26 (V): 1.938 -0.107 -0.745 -0.908 1.667 -0.707 RESID 27 (K): -0.134 -0.248 ----- 0.926 -3.649 0.437 RESID 28 (Y): ----- ----- ----- -5.610 -0.417 ----- RESID 29 (A): -0.449 -0.292 0.631 0.269 0.566 -0.028 RESID 30 (D): -2.068 0.022 0.117 -0.682 0.153 -1.974 RESID 31 (L): 2.272 -0.779 ----- -1.054 -1.203 -0.026 RESID 32 (L): ----- -0.304 -0.199 -0.094 -0.618 ----- RESID 33 (K): -0.544 0.025 1.216 -0.023 -1.100 -0.966 RESID 34 (F): 2.454 ----- ----- -1.550 ----- -1.059 RESID 35 (F): ----- -0.302 -0.664 -0.192 -1.965 ----- RESID 36 (D): 0.289 ----- -1.637 1.311 -0.789 0.407 RESID 37 (F): 1.666 ----- 1.721 0.089 -0.838 -0.389 RESID 38 (V): 8.781 -0.514 -1.365 2.302 -0.917 0.973 RESID 39 (K): -0.887 -0.413 -1.462 0.291 -0.454 0.007 RESID 40 (D): -2.140 -0.144 ----- -0.265 0.074 0.239 RESID 41 (T): 0.761 ----- 0.220 ----- ----- -0.741 RESID 42 (C): -2.537 ----- ----- -2.058 3.992 -1.313 RESID 43 (P): ----- 0.041 -0.676 0.618 -1.185 ----- RESID 44 (W): -3.388 -0.297 1.502 4.617 -0.669 -1.379 RESID 45 (F): 7.129 -0.105 ----- 4.667 -1.371 0.173 RESID 46 (P): ----- -0.043 -0.583 0.294 -1.093 ----- RESID 47 (Q): -3.454 -0.175 0.015 0.151 0.082 -2.004 RESID 48 (E): -0.585 -0.189 2.329 1.672 -2.227 -0.107 RESID 49 (G): -2.207 ----- -2.536 2.145 ----- -0.567 RESID 50 (T): -1.425 -0.444 ----- 2.121 -0.984 0.066 RESID 51 (I): ----- -0.483 -2.222 -2.060 -4.392 ----- RESID 52 (D): -4.852 -0.393 0.111 -1.804 0.243 -2.219 RESID 53 (I): -2.602 -0.279 -0.197 -0.734 -1.538 0.019 RESID 54 (K): 2.609 -0.126 1.646 0.142 -0.160 -0.331 RESID 55 (R): 0.048 0.374 0.997 0.606 7.591 0.549 RESID 56 (W): 0.989 0.817 2.977 0.231 0.983 0.498 RESID 57 (R): 3.699 0.887 -0.606 0.843 -0.108 1.704 RESID 58 (R): 0.890 0.241 0.798 0.265 -0.247 0.205 RESID 59 (V): 2.707 -0.035 -0.566 0.502 -0.729 0.454 RESID 60 (G): -0.180 ----- 0.272 -1.202 ----- -0.189 RESID 61 (D): -0.228 -0.220 -0.132 -0.308 -0.546 -0.160 RESID 62 (C): 1.602 ----- 0.353 -1.885 -1.230 0.296 RESID 63 (F): 0.653 -0.201 -0.105 -4.542 -2.224 0.529 RESID 64 (Q): -1.228 0.126 -0.210 -0.366 -0.200 -0.540 RESID 65 (D): -0.411 0.166 ----- 0.232 0.354 0.224 RESID 66 (Y): ----- 0.348 -0.029 -1.099 -0.699 ----- RESID 67 (Y): 2.593 -0.353 -0.054 0.062 0.071 0.374 RESID 68 (N): 0.504 -0.055 -1.002 -0.645 -0.256 0.015 RESID 69 (T): 0.338 -0.017 -1.200 0.347 0.953 0.162 RESID 70 (F): -2.543 0.359 -0.197 -0.788 1.309 1.083 RESID 71 (G): 2.878 ----- ----- 0.221 ----- 0.082 RESID 72 (P): ----- 0.162 1.223 0.980 -0.224 ----- RESID 73 (E): -5.993 -0.188 -0.314 0.073 -0.361 -0.201 RESID 74 (K): -3.191 0.215 -1.115 -1.953 1.943 -0.612 RESID 75 (V): -3.272 0.291 ----- -4.065 2.664 -0.963 RESID 76 (P): ----- 0.156 0.583 -1.485 -0.349 ----- RESID 77 (V): -3.997 -0.039 ----- 1.103 -0.421 -0.074 RESID 78 (T): -1.390 -0.055 -0.154 -2.511 -0.106 -0.990 RESID 79 (A): -0.789 -0.217 0.385 0.219 -0.994 0.274 RESID 80 (F): -5.140 0.116 1.462 1.111 -1.664 -1.776 RESID 81 (S): 0.581 ----- ----- -0.129 ----- -0.180 RESID 82 (Y): -0.323 0.046 0.208 -1.900 -4.179 0.600 RESID 83 (W): 0.813 0.164 ----- 2.528 -0.776 0.510 RESID 84 (N): ----- 0.334 -1.436 0.761 1.523 ----- RESID 85 (L): -0.059 -0.020 0.128 0.574 -0.246 0.023 RESID 86 (I): -2.397 -0.108 -1.167 -4.150 -3.563 -0.571 RESID 87 (K): 1.855 -0.494 -0.769 0.358 -0.666 0.127 RESID 88 (E): -3.127 -0.433 0.102 0.788 0.548 0.170 RESID 89 (L): -3.747 -0.136 ----- 0.065 -0.231 -0.531 RESID 90 (I): ----- -0.357 ----- 0.616 -0.461 ----- RESID 91 (D): ----- -0.442 ----- 1.504 -0.061 ----- RESID 92 (K): 0.596 ----- ----- -1.747 -1.160 0.430 RESID 93 (K): ----- 0.350 ----- -1.652 -0.177 ----- RESID 94 (E): -1.910 0.147 -1.263 -1.261 -0.501 -0.091 RESID 95 (V): 3.923 -0.217 ----- -0.062 -0.213 0.685 RESID 96 (N): ----- ----- ----- ----- ----- -0.694 RESID 97 (P): ----- 0.132 1.284 -0.077 0.605 ----- RESID 98 (Q): 1.643 -0.031 2.260 -2.651 1.058 -0.090 RESID 99 (V): 1.081 -0.421 ----- 2.322 0.188 0.322 RESID 101 (A): ----- 0.172 0.491 0.041 -0.311 ----- RESID 102 (A): -1.641 0.027 1.762 0.791 -0.686 -0.074 RESID 103 (V): 4.788 0.564 -1.069 -3.362 1.629 1.124 RESID 104 (A): 8.743 0.259 0.070 -1.334 -0.245 0.695 RESID 105 (Q): 5.122 0.402 ----- -1.786 4.882 0.715 RESID 106 (T): ----- -0.275 -0.052 -0.194 0.185 ----- RESID 107 (E): -2.852 -0.204 0.097 0.529 -0.541 -0.123 RESID 108 (E): 1.922 -0.432 -0.931 1.277 -0.766 -0.414 RESID 109 (I): -1.296 0.276 -0.688 -2.378 0.507 -0.967 RESID 110 (L): 4.122 0.398 -1.440 -2.632 0.677 0.462 RESID 111 (K): 2.968 0.038 -1.140 -2.600 -0.032 -0.034 RESID 112 (S): 3.279 0.148 -1.109 -2.574 0.223 0.481 RESID 113 (N): 0.482 0.070 0.619 -1.126 -1.186 0.163 RESID 114 (S): 4.340 -0.335 1.946 1.038 -0.987 0.145 RESID 115 (Q): 1.487 -0.089 -0.349 -0.493 0.022 -0.387 RESID 116 (T): 3.550 0.127 -1.610 -2.334 1.115 0.118 RESID 117 (D): 1.018 0.087 0.187 -2.134 -0.293 -0.323 RESID 118 (L): 2.947 -0.345 1.525 1.089 -0.622 0.228 RESID 119 (E): -3.729 -0.039 0.618 -1.430 -0.378 -0.383 RESID 120 (H): 1.288 -0.230 ----- 0.494 -3.026 0.387 RESID 121 (H): -0.402 -0.313 ----- 0.841 ----- -0.183 RESID 122 (H): 2.575 ----- ----- 1.355 -0.172 -0.517 RESID 123 (H): -2.300 -0.047 ----- 0.267 -2.568 0.398 RESID 124 (H): -0.451 ----- ----- -0.876 5.476 -0.047 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 100 Average Difference: -0.174 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 107 Average Difference: 0.045 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 89 Average Difference: 0.150 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.675 ppm Count: 118 Average Difference: 0.301 +/- 1.655 ppm DATA CS_STAT_INFO CB RMS: 1.634 ppm Count: 108 Average Difference: 0.243 +/- 1.623 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 101 Average Difference: 0.047 +/- 0.685 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.178 2.050 RESID 3 (Q): HA 3.896 3.896 4.109 -0.213 RESID 3 (Q): C 178.672 178.672 178.015 0.657 RESID 3 (Q): CA 58.794 58.794 58.373 0.421 RESID 3 (Q): H 9.310 9.310 8.528 0.782 RESID 4 (E): N 119.529 119.529 119.638 -0.109 RESID 4 (E): C 175.504 175.504 178.745 -3.241 RESID 4 (E): CA 59.561 59.561 58.602 0.959 RESID 4 (E): CB 28.876 28.876 28.875 0.000 RESID 4 (E): H 8.489 8.489 8.823 -0.334 RESID 5 (L): N 114.832 114.832 121.442 -6.610 RESID 5 (L): HA 3.716 3.716 3.979 -0.263 RESID 5 (L): C 178.276 178.276 177.820 0.456 RESID 5 (L): CA 57.813 57.813 57.939 -0.126 RESID 5 (L): CB 40.844 40.844 41.845 -1.001 RESID 5 (L): H 8.210 8.210 7.655 0.555 RESID 6 (S): N 109.726 109.726 113.855 -4.129 RESID 6 (S): HA 4.127 4.127 4.057 0.070 RESID 6 (S): C 178.508 178.508 177.052 1.456 RESID 6 (S): CA 60.401 60.401 61.472 -1.071 RESID 6 (S): CB 63.535 63.535 62.571 0.965 RESID 6 (S): H 8.247 8.247 7.979 0.268 RESID 7 (Q): N 117.203 117.203 120.299 -3.096 RESID 7 (Q): HA 4.026 4.026 4.048 -0.022 RESID 7 (Q): CA 58.474 58.474 58.520 -0.046 RESID 7 (Q): H 8.719 8.719 8.739 -0.020 RESID 8 (H): C 178.622 178.622 177.511 1.111 RESID 9 (E): N 120.357 120.357 118.866 1.491 RESID 9 (E): HA 3.969 3.969 4.122 -0.153 RESID 9 (E): C 178.408 178.408 179.191 -0.783 RESID 9 (E): CA 58.244 58.244 59.681 -1.437 RESID 9 (E): CB 29.013 29.013 29.527 -0.514 RESID 9 (E): H 7.701 7.701 7.904 -0.203 RESID 10 (R): N 118.791 118.791 118.749 0.042 RESID 10 (R): HA 4.124 4.124 4.018 0.106 RESID 10 (R): C 178.599 178.599 178.490 0.109 RESID 10 (R): CA 58.633 58.633 59.214 -0.581 RESID 10 (R): CB 29.005 29.005 30.229 -1.224 RESID 10 (R): H 8.910 8.910 7.668 1.242 RESID 11 (Y): N 121.239 121.239 121.627 -0.388 RESID 11 (Y): HA 4.186 4.186 4.056 0.130 RESID 11 (Y): C 176.644 176.644 177.450 -0.806 RESID 11 (Y): CA 61.311 61.311 61.075 0.236 RESID 11 (Y): CB 37.956 37.956 37.785 0.172 RESID 11 (Y): H 7.562 7.562 8.340 -0.778 RESID 12 (V): N 119.249 119.249 118.766 0.483 RESID 12 (V): HA 3.119 3.119 2.671 0.448 RESID 12 (V): C 177.275 177.275 177.805 -0.530 RESID 12 (V): CA 66.925 66.925 66.413 0.512 RESID 12 (V): CB 30.981 30.981 31.028 -0.047 RESID 12 (V): H 8.087 8.087 7.365 0.722 RESID 13 (E): N 119.569 119.569 119.304 0.265 RESID 13 (E): HA 4.213 4.213 3.786 0.427 RESID 13 (E): C 175.207 175.207 178.591 -3.384 RESID 13 (E): CA 55.971 55.971 59.298 -3.327 RESID 13 (E): CB 28.439 28.439 29.543 -1.104 RESID 13 (E): H 8.312 8.312 7.429 0.883 RESID 14 (Q): N 119.375 119.375 120.179 -0.804 RESID 14 (Q): HA 3.657 3.657 3.973 -0.316 RESID 14 (Q): CA 54.294 54.294 58.450 -4.156 RESID 14 (Q): CB 29.681 29.681 28.288 1.393 RESID 14 (Q): H 7.690 7.690 8.746 -1.056 RESID 15 (L): HA 3.865 3.865 3.919 -0.054 RESID 15 (L): CA 58.177 58.177 57.957 0.220 RESID 15 (L): CB 40.693 40.693 41.331 -0.638 RESID 16 (K): HA 3.737 3.737 3.732 0.005 RESID 16 (K): C 177.817 177.817 179.311 -1.494 RESID 16 (K): CA 60.352 60.352 59.459 0.893 RESID 16 (K): CB 32.106 32.106 32.034 0.072 RESID 17 (Q): N 117.498 117.498 118.624 -1.126 RESID 17 (Q): HA 3.864 3.864 3.873 -0.009 RESID 17 (Q): CA 58.307 58.307 58.836 -0.529 RESID 17 (Q): CB 27.788 27.788 28.577 -0.789 RESID 17 (Q): H 7.862 7.862 8.296 -0.434 RESID 18 (A): HA 3.793 3.793 4.054 -0.261 RESID 18 (A): C 179.147 179.147 178.826 0.321 RESID 18 (A): CA 54.792 54.792 54.597 0.195 RESID 18 (A): CB 17.693 17.693 18.294 -0.601 RESID 19 (L): N 117.278 117.278 117.324 -0.046 RESID 19 (L): HA 3.784 3.784 3.900 -0.116 RESID 19 (L): C 174.935 174.935 178.606 -3.671 RESID 19 (L): CA 57.731 57.731 56.440 1.291 RESID 19 (L): CB 40.703 40.703 41.744 -1.041 RESID 19 (L): H 8.168 8.168 7.037 1.131 RESID 20 (K): N 118.025 118.025 119.621 -1.596 RESID 20 (K): C 177.982 177.982 179.565 -1.583 RESID 20 (K): CA 60.439 60.439 59.379 1.060 RESID 20 (K): H 8.345 8.345 7.612 0.733 RESID 21 (T): N 116.345 116.345 112.962 3.383 RESID 21 (T): HA 4.126 4.126 4.074 0.052 RESID 21 (T): C 175.469 175.469 176.008 -0.539 RESID 21 (T): CA 64.643 64.643 64.568 0.075 RESID 21 (T): CB 68.652 68.652 68.838 -0.186 RESID 21 (T): H 7.896 7.896 7.694 0.202 RESID 22 (R): N 118.792 118.792 118.871 -0.079 RESID 22 (R): HA 4.375 4.375 4.263 0.112 RESID 22 (R): C 176.364 176.364 177.203 -0.839 RESID 22 (R): CA 54.157 54.157 55.555 -1.398 RESID 22 (R): CB 29.453 29.453 30.170 -0.717 RESID 22 (R): H 7.317 7.317 7.556 -0.239 RESID 23 (G): N 108.428 108.428 107.003 1.425 RESID 23 (G): C 174.154 174.154 174.034 0.120 RESID 23 (G): CA 45.953 45.953 44.761 1.192 RESID 23 (G): H 7.881 7.881 7.845 0.036 RESID 24 (V): N 117.319 117.319 118.824 -1.505 RESID 24 (V): HA 4.036 4.036 4.251 -0.215 RESID 24 (V): C 175.601 175.601 174.891 0.710 RESID 24 (V): CA 61.635 61.635 60.498 1.137 RESID 24 (V): CB 32.589 32.589 34.138 -1.549 RESID 24 (V): H 7.431 7.431 7.273 0.158 RESID 25 (K): N 127.424 127.424 123.322 4.102 RESID 25 (K): HA 4.336 4.336 4.617 -0.281 RESID 25 (K): C 175.550 175.550 174.880 0.670 RESID 25 (K): CA 55.811 55.811 55.819 -0.008 RESID 25 (K): CB 32.269 32.269 33.336 -1.067 RESID 25 (K): H 8.665 8.665 8.538 0.127 RESID 26 (V): N 120.764 120.764 127.356 -6.592 RESID 26 (V): HA 4.140 4.140 4.269 -0.129 RESID 26 (V): C 174.206 174.206 174.908 -0.702 RESID 26 (V): CA 60.316 60.316 61.041 -0.724 RESID 26 (V): CB 33.920 33.920 32.707 1.213 RESID 26 (V): H 7.545 7.545 8.512 -0.967 RESID 27 (K): N 125.707 125.707 124.834 0.873 RESID 27 (K): HA 4.115 4.115 4.292 -0.177 RESID 27 (K): CA 55.211 55.211 55.901 -0.690 RESID 27 (K): CB 31.930 31.930 32.971 -1.042 RESID 27 (K): H 8.608 8.608 8.180 0.428 RESID 28 (Y): CA 56.418 56.418 62.001 -5.583 RESID 28 (Y): CB 37.036 37.036 36.880 0.156 RESID 29 (A): N 120.712 120.712 121.143 -0.431 RESID 29 (A): HA 3.712 3.712 4.003 -0.291 RESID 29 (A): C 180.210 180.210 179.629 0.581 RESID 29 (A): CA 54.911 54.911 54.616 0.295 RESID 29 (A): CB 18.034 18.034 17.479 0.555 RESID 29 (A): H 8.326 8.326 8.361 -0.035 RESID 30 (D): N 117.166 117.166 119.157 -1.991 RESID 30 (D): HA 4.379 4.379 4.424 -0.045 RESID 30 (D): C 178.427 178.427 178.426 0.001 RESID 30 (D): CA 56.459 56.459 56.971 -0.513 RESID 30 (D): CB 39.962 39.962 40.799 -0.837 RESID 30 (D): H 6.913 6.913 8.420 -1.507 RESID 31 (L): N 123.105 123.105 120.234 2.871 RESID 31 (L): HA 3.491 3.491 4.169 -0.678 RESID 31 (L): CA 56.841 56.841 58.335 -1.494 RESID 31 (L): CB 40.888 40.888 42.067 -1.179 RESID 31 (L): H 7.543 7.543 7.986 -0.443 RESID 32 (L): HA 3.611 3.611 3.974 -0.363 RESID 32 (L): C 179.120 179.120 179.330 -0.210 RESID 32 (L): CA 58.103 58.103 58.008 0.095 RESID 32 (L): CB 40.594 40.594 41.180 -0.586 RESID 33 (K): N 118.074 118.074 118.705 -0.631 RESID 33 (K): HA 4.202 4.202 4.084 0.118 RESID 33 (K): C 180.044 180.044 178.605 1.439 RESID 33 (K): CA 59.081 59.081 59.018 0.063 RESID 33 (K): CB 31.735 31.735 32.584 -0.849 RESID 33 (K): H 7.189 7.189 7.775 -0.586 RESID 34 (F): N 122.977 122.977 120.504 2.473 RESID 34 (F): CA 60.402 60.402 62.084 -1.682 RESID 34 (F): H 7.768 7.768 8.881 -1.113 RESID 35 (F): HA 3.800 3.800 4.156 -0.356 RESID 35 (F): C 176.355 176.355 177.240 -0.885 RESID 35 (F): CA 61.813 61.813 62.034 -0.221 RESID 35 (F): CB 37.164 37.164 38.992 -1.827 RESID 36 (D): N 119.969 119.969 119.914 0.055 RESID 36 (D): C 177.087 177.087 179.080 -1.993 RESID 36 (D): CA 58.278 58.278 57.425 0.853 RESID 36 (D): CB 39.578 39.578 40.351 -0.773 RESID 36 (D): H 8.338 8.338 8.009 0.329 RESID 37 (F): N 122.901 122.901 119.607 3.294 RESID 37 (F): C 178.788 178.788 178.013 0.775 RESID 37 (F): CA 61.416 61.416 60.146 1.270 RESID 37 (F): CB 38.369 38.369 38.923 -0.554 RESID 37 (F): H 7.860 7.860 8.378 -0.518 RESID 38 (V): N 122.329 122.329 114.940 7.389 RESID 38 (V): HA 3.100 3.100 3.581 -0.481 RESID 38 (V): C 176.147 176.147 177.712 -1.565 RESID 38 (V): CA 67.153 67.153 65.340 1.813 RESID 38 (V): CB 30.625 30.625 31.783 -1.158 RESID 38 (V): H 8.451 8.451 8.013 0.438 RESID 39 (K): N 118.837 118.837 120.458 -1.621 RESID 39 (K): HA 3.473 3.473 4.000 -0.527 RESID 39 (K): C 176.361 176.361 178.121 -1.760 RESID 39 (K): CA 59.519 59.519 59.515 0.004 RESID 39 (K): CB 31.628 31.628 32.278 -0.650 RESID 39 (K): H 7.581 7.581 8.273 -0.692 RESID 40 (D): N 116.210 116.210 118.841 -2.631 RESID 40 (D): HA 4.261 4.261 4.498 -0.237 RESID 40 (D): CA 56.580 56.580 56.747 -0.167 RESID 40 (D): CB 40.977 40.977 40.896 0.081 RESID 40 (D): H 8.052 8.052 8.017 0.035 RESID 41 (T): N 109.215 109.215 107.633 1.582 RESID 41 (T): C 174.559 174.559 174.704 -0.145 RESID 41 (T): H 7.232 7.232 7.569 -0.337 RESID 42 (C): N 117.927 117.927 119.716 -1.789 RESID 42 (C): CA 55.865 55.865 58.228 -2.363 RESID 42 (C): CB 28.500 28.500 26.725 1.775 RESID 42 (C): H 7.197 7.197 8.248 -1.051 RESID 43 (P): HA 3.987 3.987 3.878 0.109 RESID 43 (P): C 176.688 176.688 176.541 0.147 RESID 43 (P): CA 65.206 65.206 63.885 1.321 RESID 43 (P): CB 30.767 30.767 31.884 -1.117 RESID 44 (W): N 113.805 113.805 116.706 -2.901 RESID 44 (W): HA 4.361 4.361 4.729 -0.368 RESID 44 (W): C 176.982 176.982 175.874 1.108 RESID 44 (W): CA 61.758 61.758 57.423 4.335 RESID 44 (W): CB 27.771 27.771 28.994 -1.223 RESID 44 (W): H 6.632 6.632 7.998 -1.366 RESID 45 (F): N 123.019 123.019 112.827 10.192 RESID 45 (F): HA 4.043 4.043 4.182 -0.139 RESID 45 (F): CA 62.990 62.990 58.215 4.775 RESID 45 (F): CB 35.109 35.109 36.139 -1.030 RESID 45 (F): H 7.302 7.302 6.932 0.370 RESID 46 (P): HA 4.015 4.015 4.151 -0.136 RESID 46 (P): C 176.462 176.462 177.551 -1.089 RESID 46 (P): CA 64.582 64.582 64.865 -0.283 RESID 46 (P): CB 30.254 30.254 31.466 -1.212 RESID 47 (Q): N 114.404 114.404 117.328 -2.924 RESID 47 (Q): HA 3.941 3.941 4.059 -0.118 RESID 47 (Q): C 177.234 177.234 176.994 0.240 RESID 47 (Q): CA 58.328 58.328 58.351 -0.023 RESID 47 (Q): CB 28.471 28.471 28.470 0.001 RESID 47 (Q): H 6.544 6.544 8.305 -1.761 RESID 48 (E): N 117.356 117.356 116.820 0.536 RESID 48 (E): HA 4.085 4.085 4.298 -0.213 RESID 48 (E): C 179.130 179.130 176.585 2.545 RESID 48 (E): CA 58.215 58.215 56.266 1.950 RESID 48 (E): CB 29.247 29.247 30.779 -1.532 RESID 48 (E): H 7.710 7.710 7.924 -0.214 RESID 49 (G): N 105.456 105.456 108.128 -2.672 RESID 49 (G): C 171.006 171.006 174.038 -3.032 RESID 49 (G): CA 47.085 47.085 45.827 1.258 RESID 49 (G): H 7.296 7.296 7.674 -0.378 RESID 50 (T): N 114.015 114.015 116.573 -2.558 RESID 50 (T): HA 4.248 4.248 4.570 -0.322 RESID 50 (T): CA 61.830 61.830 59.919 1.911 RESID 50 (T): CB 70.692 70.692 71.270 -0.578 RESID 50 (T): H 7.599 7.599 7.848 -0.249 RESID 51 (I): HA 4.135 4.135 4.435 -0.300 RESID 51 (I): C 172.608 172.608 174.564 -1.956 RESID 51 (I): CA 59.075 59.075 60.619 -1.544 RESID 51 (I): CB 35.416 35.416 39.496 -4.080 RESID 52 (D): N 121.859 121.859 126.863 -5.004 RESID 52 (D): HA 4.625 4.625 4.962 -0.337 RESID 52 (D): C 175.770 175.770 175.460 0.310 RESID 52 (D): CA 51.634 51.634 53.411 -1.777 RESID 52 (D): CB 42.528 42.528 42.241 0.287 RESID 52 (D): H 7.176 7.176 9.444 -2.268 RESID 53 (I): N 119.549 119.549 122.973 -3.424 RESID 53 (I): HA 4.150 4.150 4.337 -0.187 RESID 53 (I): C 176.961 176.961 177.572 -0.611 RESID 53 (I): CA 61.899 61.899 62.552 -0.653 RESID 53 (I): CB 37.700 37.700 38.692 -0.992 RESID 53 (I): H 8.777 8.777 8.780 -0.003 RESID 54 (K): N 123.515 123.515 120.525 2.990 RESID 54 (K): HA 4.116 4.116 4.200 -0.084 RESID 54 (K): C 180.448 180.448 178.973 1.475 RESID 54 (K): CA 59.934 59.934 59.619 0.315 RESID 54 (K): CB 31.875 31.875 32.069 -0.195 RESID 54 (K): H 8.106 8.106 8.500 -0.394 RESID 55 (R): N 120.371 120.371 119.978 0.393 RESID 55 (R): HA 4.422 4.422 4.017 0.405 RESID 55 (R): C 179.159 179.159 178.264 0.895 RESID 55 (R): CA 59.726 59.726 59.329 0.397 RESID 55 (R): CB 37.368 37.368 29.825 7.543 RESID 55 (R): H 9.183 9.183 8.594 0.589 RESID 56 (W): N 120.755 120.755 119.745 1.010 RESID 56 (W): HA 4.747 4.747 3.864 0.883 RESID 56 (W): C 179.954 179.954 177.224 2.730 RESID 56 (W): CA 60.105 60.105 59.753 0.352 RESID 56 (W): CB 29.997 29.997 29.099 0.898 RESID 56 (W): H 8.927 8.927 8.476 0.451 RESID 57 (R): N 122.194 122.194 118.389 3.805 RESID 57 (R): HA 4.406 4.406 3.527 0.879 RESID 57 (R): C 178.101 178.101 178.430 -0.329 RESID 57 (R): CA 60.198 60.198 59.445 0.753 RESID 57 (R): CB 29.585 29.585 29.769 -0.184 RESID 57 (R): H 9.220 9.220 7.623 1.597 RESID 58 (R): N 120.674 120.674 119.445 1.229 RESID 58 (R): HA 4.186 4.186 3.906 0.280 RESID 58 (R): C 179.445 179.445 178.247 1.198 RESID 58 (R): CA 59.832 59.832 59.833 -0.001 RESID 58 (R): CB 29.753 29.753 29.996 -0.243 RESID 58 (R): H 7.605 7.605 7.326 0.279 RESID 59 (V): N 121.833 121.833 118.604 3.229 RESID 59 (V): HA 3.675 3.675 3.676 -0.001 RESID 59 (V): C 176.565 176.565 177.242 -0.677 RESID 59 (V): CA 65.920 65.920 65.284 0.636 RESID 59 (V): CB 30.785 30.785 31.264 -0.479 RESID 59 (V): H 7.819 7.819 7.303 0.516 RESID 60 (G): N 106.521 106.521 107.219 -0.698 RESID 60 (G): C 175.923 175.923 175.376 0.547 RESID 60 (G): CA 45.982 45.982 46.727 -0.745 RESID 60 (G): H 7.540 7.540 7.509 0.031 RESID 61 (D): N 123.066 123.066 122.551 0.515 RESID 61 (D): HA 4.261 4.261 4.448 -0.187 RESID 61 (D): C 178.537 178.537 178.381 0.156 RESID 61 (D): CA 56.907 56.907 56.700 0.207 RESID 61 (D): CB 39.654 39.654 40.636 -0.982 RESID 61 (D): H 8.197 8.197 8.265 -0.068 RESID 62 (C): N 121.005 121.005 118.439 2.566 RESID 62 (C): C 177.083 177.083 177.586 -0.503 RESID 62 (C): CA 62.380 62.380 63.443 -1.063 RESID 62 (C): CB 26.011 26.011 26.871 -0.860 RESID 62 (C): H 7.858 7.858 7.836 0.022 RESID 63 (F): N 119.362 119.362 119.719 -0.357 RESID 63 (F): HA 4.117 4.117 4.298 -0.181 RESID 63 (F): C 178.081 178.081 178.068 0.013 RESID 63 (F): CA 57.843 57.843 61.768 -3.925 RESID 63 (F): CB 36.605 36.605 38.284 -1.679 RESID 63 (F): H 8.530 8.530 8.496 0.034 RESID 64 (Q): N 118.829 118.829 119.832 -1.003 RESID 64 (Q): HA 4.199 4.199 4.091 0.108 RESID 64 (Q): C 177.645 177.645 177.834 -0.189 RESID 64 (Q): CA 59.094 59.094 59.160 -0.066 RESID 64 (Q): CB 28.337 28.337 27.975 0.362 RESID 64 (Q): H 8.236 8.236 8.258 -0.022 RESID 65 (D): N 120.234 120.234 120.345 -0.111 RESID 65 (D): HA 4.481 4.481 4.319 0.162 RESID 65 (D): CA 57.301 57.301 56.968 0.333 RESID 65 (D): CB 40.773 40.773 40.363 0.410 RESID 65 (D): H 8.257 8.257 7.610 0.647 RESID 66 (Y): HA 4.598 4.598 4.325 0.273 RESID 66 (Y): C 178.524 178.524 178.514 0.010 RESID 66 (Y): CA 60.355 60.355 60.955 -0.600 RESID 66 (Y): CB 37.796 37.796 38.102 -0.306 RESID 67 (Y): N 122.741 122.741 120.726 2.015 RESID 67 (Y): HA 4.044 4.044 4.117 -0.073 RESID 67 (Y): C 178.220 178.220 177.520 0.700 RESID 67 (Y): CA 61.726 61.726 61.837 -0.111 RESID 67 (Y): CB 38.932 38.932 38.498 0.434 RESID 67 (Y): H 9.083 9.083 8.732 0.351 RESID 68 (N): N 118.530 118.530 116.011 2.519 RESID 68 (N): HA 4.378 4.378 4.370 0.008 RESID 68 (N): C 176.633 176.633 177.672 -1.039 RESID 68 (N): CA 55.293 55.293 55.900 -0.607 RESID 68 (N): CB 37.860 37.860 38.163 -0.303 RESID 68 (N): H 8.796 8.796 8.120 0.676 RESID 69 (T): N 114.328 114.328 112.391 1.937 RESID 69 (T): HA 3.872 3.872 4.080 -0.208 RESID 69 (T): C 174.832 174.832 175.615 -0.783 RESID 69 (T): CA 65.224 65.224 64.941 0.283 RESID 69 (T): CB 69.484 69.484 68.656 0.828 RESID 69 (T): H 7.960 7.960 7.596 0.364 RESID 70 (F): N 118.107 118.107 121.700 -3.593 RESID 70 (F): HA 4.626 4.626 4.407 0.219 RESID 70 (F): C 176.495 176.495 176.079 0.416 RESID 70 (F): CA 58.409 58.409 59.741 -1.332 RESID 70 (F): CB 40.742 40.742 39.612 1.130 RESID 70 (F): H 8.591 8.591 7.477 1.114 RESID 71 (G): N 109.309 109.309 106.552 2.757 RESID 71 (G): CA 44.684 44.684 44.157 0.527 RESID 71 (G): H 7.893 7.893 7.618 0.275 RESID 72 (P): HA 4.691 4.691 4.422 0.269 RESID 72 (P): C 177.772 177.772 176.840 0.932 RESID 72 (P): CA 63.458 63.458 62.470 0.988 RESID 72 (P): CB 31.823 31.823 32.193 -0.370 RESID 73 (E): N 117.421 117.421 124.976 -7.555 RESID 73 (E): HA 4.061 4.061 4.137 -0.076 RESID 73 (E): C 177.236 177.236 177.175 0.061 RESID 73 (E): CA 58.570 58.570 58.545 0.025 RESID 73 (E): CB 28.853 28.853 30.033 -1.180 RESID 73 (E): H 8.595 8.595 9.025 -0.430 RESID 74 (K): N 116.846 116.846 116.186 0.660 RESID 74 (K): HA 4.381 4.381 4.418 -0.037 RESID 74 (K): C 175.662 175.662 175.907 -0.245 RESID 74 (K): CA 55.263 55.263 56.075 -0.812 RESID 74 (K): CB 33.891 33.891 33.533 0.358 RESID 74 (K): H 7.493 7.493 8.253 -0.760 RESID 75 (V): N 118.056 118.056 120.848 -2.792 RESID 75 (V): HA 4.423 4.423 4.147 0.276 RESID 75 (V): CA 58.438 58.438 62.582 -4.144 RESID 75 (V): CB 33.763 33.763 30.948 2.815 RESID 75 (V): H 7.342 7.342 8.347 -1.005 RESID 76 (P): HA 4.585 4.585 4.596 -0.011 RESID 76 (P): C 178.543 178.543 177.264 1.279 RESID 76 (P): CA 61.911 61.911 63.327 -1.416 RESID 76 (P): CB 32.035 32.035 32.513 -0.478 RESID 77 (V): N 119.825 119.825 125.821 -5.996 RESID 77 (V): HA 3.921 3.921 4.046 -0.125 RESID 77 (V): CA 65.316 65.316 64.338 0.978 RESID 77 (V): CB 31.316 31.316 31.670 -0.354 RESID 77 (V): H 8.604 8.604 8.473 0.131 RESID 78 (T): N 109.390 109.390 113.153 -3.763 RESID 78 (T): HA 3.914 3.914 4.123 -0.209 RESID 78 (T): C 175.732 175.732 175.876 -0.144 RESID 78 (T): CA 62.803 62.803 65.356 -2.553 RESID 78 (T): CB 68.357 68.357 67.900 0.457 RESID 78 (T): H 7.380 7.380 8.349 -0.969 RESID 79 (A): N 123.661 123.661 124.011 -0.350 RESID 79 (A): HA 4.001 4.001 4.238 -0.237 RESID 79 (A): C 179.527 179.527 179.546 -0.019 RESID 79 (A): CA 55.091 55.091 54.851 0.240 RESID 79 (A): CB 17.561 17.561 18.246 -0.685 RESID 79 (A): H 7.811 7.811 7.604 0.207 RESID 80 (F): N 114.258 114.258 118.780 -4.522 RESID 80 (F): HA 4.452 4.452 4.389 0.063 RESID 80 (F): C 178.586 178.586 177.218 1.368 RESID 80 (F): CA 61.656 61.656 60.503 1.153 RESID 80 (F): CB 37.694 37.694 39.154 -1.460 RESID 80 (F): H 7.306 7.306 9.074 -1.768 RESID 81 (S): N 116.865 116.865 116.002 0.863 RESID 81 (S): CA 61.824 61.824 62.534 -0.710 RESID 81 (S): H 7.733 7.733 7.662 0.071 RESID 82 (Y): N 121.932 121.932 121.998 -0.066 RESID 82 (Y): HA 4.133 4.133 4.103 0.030 RESID 82 (Y): C 177.701 177.701 177.463 0.238 RESID 82 (Y): CA 60.027 60.027 62.215 -2.188 RESID 82 (Y): CB 34.104 34.104 38.107 -4.003 RESID 82 (Y): H 8.151 8.151 7.853 0.298 RESID 83 (W): N 120.817 120.817 119.875 0.942 RESID 83 (W): HA 4.436 4.436 4.247 0.189 RESID 83 (W): CA 63.975 63.975 61.590 2.385 RESID 83 (W): CB 28.557 28.557 29.380 -0.823 RESID 83 (W): H 8.645 8.645 8.120 0.525 RESID 84 (N): HA 4.230 4.230 4.027 0.203 RESID 84 (N): C 176.140 176.140 177.600 -1.460 RESID 84 (N): CA 56.683 56.683 55.970 0.713 RESID 84 (N): CB 39.116 39.116 37.686 1.430 RESID 85 (L): N 121.884 121.884 121.916 -0.032 RESID 85 (L): HA 4.054 4.054 4.062 -0.008 RESID 85 (L): C 178.369 178.369 178.239 0.130 RESID 85 (L): CA 58.228 58.228 57.642 0.586 RESID 85 (L): CB 41.576 41.576 41.780 -0.204 RESID 85 (L): H 7.751 7.751 7.855 -0.104 RESID 86 (I): N 116.825 116.825 118.702 -1.877 RESID 86 (I): HA 3.462 3.462 3.438 0.024 RESID 86 (I): C 176.809 176.809 177.676 -0.867 RESID 86 (I): CA 61.345 61.345 65.234 -3.889 RESID 86 (I): CB 34.099 34.099 37.492 -3.393 RESID 86 (I): H 7.952 7.952 8.377 -0.425 RESID 87 (K): N 121.846 121.846 119.476 2.370 RESID 87 (K): HA 3.231 3.231 3.701 -0.470 RESID 87 (K): C 177.221 177.221 178.110 -0.889 RESID 87 (K): CA 60.033 60.033 59.630 0.403 RESID 87 (K): CB 31.005 31.005 31.570 -0.565 RESID 87 (K): H 7.876 7.876 7.692 0.184 RESID 88 (E): N 116.331 116.331 119.854 -3.523 RESID 88 (E): HA 3.861 3.861 4.080 -0.218 RESID 88 (E): C 178.810 178.810 178.608 0.202 RESID 88 (E): CA 58.949 58.949 58.378 0.571 RESID 88 (E): CB 29.221 29.221 28.815 0.406 RESID 88 (E): H 7.679 7.679 7.630 0.049 RESID 89 (L): N 118.090 118.090 121.283 -3.193 RESID 89 (L): HA 3.909 3.909 4.021 -0.112 RESID 89 (L): CA 57.688 57.688 57.574 0.114 RESID 89 (L): CB 41.436 41.436 41.645 -0.209 RESID 89 (L): H 7.441 7.441 7.983 -0.542 RESID 90 (I): HA 3.344 3.344 3.724 -0.380 RESID 90 (I): CA 65.082 65.082 64.099 0.983 RESID 90 (I): CB 37.556 37.556 38.178 -0.622 RESID 91 (D): HA 3.894 3.894 4.345 -0.451 RESID 91 (D): CA 57.678 57.678 55.786 1.892 RESID 91 (D): CB 40.546 40.546 41.116 -0.570 RESID 92 (K): N 119.422 119.422 119.201 0.221 RESID 92 (K): CA 54.600 54.600 56.628 -2.028 RESID 92 (K): CB 32.014 32.014 33.010 -0.996 RESID 92 (K): H 7.903 7.903 7.691 0.211 RESID 93 (K): HA 4.541 4.541 4.089 0.452 RESID 93 (K): CA 55.202 55.202 57.694 -2.493 RESID 93 (K): CB 31.758 31.758 32.373 -0.615 RESID 94 (E): N 115.922 115.922 119.305 -3.383 RESID 94 (E): HA 4.283 4.283 4.222 0.061 RESID 94 (E): C 175.613 175.613 175.718 -0.105 RESID 94 (E): CA 56.296 56.296 56.710 -0.414 RESID 94 (E): CB 29.415 29.415 27.761 1.654 RESID 94 (E): H 8.140 8.140 8.380 -0.240 RESID 95 (V): N 121.304 121.304 115.827 5.477 RESID 95 (V): HA 3.773 3.773 4.298 -0.525 RESID 95 (V): CA 62.257 62.257 60.138 2.119 RESID 95 (V): CB 32.047 32.047 34.366 -2.319 RESID 95 (V): H 8.003 8.003 7.717 0.286 RESID 96 (N): H 7.518 7.518 8.226 -0.708 RESID 97 (P): HA 4.319 4.319 4.186 0.133 RESID 97 (P): C 179.088 179.088 177.995 1.093 RESID 97 (P): CA 64.963 64.963 65.114 -0.151 RESID 97 (P): CB 32.035 32.035 31.556 0.479 RESID 98 (Q): N 117.793 117.793 117.059 0.734 RESID 98 (Q): HA 3.952 3.952 3.976 -0.024 RESID 98 (Q): C 179.272 179.272 177.338 1.934 RESID 98 (Q): CA 55.691 55.691 58.611 -2.920 RESID 98 (Q): CB 28.378 28.378 27.372 1.006 RESID 98 (Q): H 8.351 8.351 8.501 -0.150 RESID 99 (V): N 121.247 121.247 119.554 1.693 RESID 99 (V): HA 3.440 3.440 3.811 -0.371 RESID 99 (V): CA 67.776 67.776 65.916 1.859 RESID 99 (V): CB 31.574 31.574 31.377 0.197 RESID 99 (V): H 7.901 7.901 7.603 0.298 RESID 101 (A): HA 4.218 4.218 4.114 0.104 RESID 101 (A): C 179.599 179.599 179.231 0.368 RESID 101 (A): CA 54.685 54.685 54.707 -0.022 RESID 101 (A): CB 17.562 17.562 17.916 -0.354 RESID 102 (A): N 119.533 119.533 121.440 -1.907 RESID 102 (A): HA 4.005 4.005 4.347 -0.342 RESID 102 (A): C 180.970 180.970 179.405 1.565 RESID 102 (A): CA 55.013 55.013 53.876 1.137 RESID 102 (A): CB 17.422 17.422 18.148 -0.726 RESID 102 (A): H 7.559 7.559 7.822 -0.263 RESID 103 (V): N 122.669 122.669 119.161 3.508 RESID 103 (V): HA 4.087 4.087 3.554 0.533 RESID 103 (V): C 175.666 175.666 177.238 -1.572 RESID 103 (V): CA 61.850 61.850 65.446 -3.596 RESID 103 (V): CB 32.576 32.576 31.509 1.067 RESID 103 (V): H 8.851 8.851 7.694 1.157 RESID 104 (A): N 128.048 128.048 121.175 6.873 RESID 104 (A): HA 4.288 4.288 3.987 0.301 RESID 104 (A): C 177.344 177.344 178.290 -0.946 RESID 104 (A): CA 52.194 52.194 54.355 -2.161 RESID 104 (A): CB 19.021 19.021 18.509 0.512 RESID 104 (A): H 8.374 8.374 7.420 0.954 RESID 105 (Q): N 120.285 120.285 116.050 4.235 RESID 105 (Q): HA 4.281 4.281 4.353 -0.072 RESID 105 (Q): CA 55.656 55.656 54.750 0.906 RESID 105 (Q): CB 32.581 32.581 28.238 4.343 RESID 105 (Q): H 8.374 8.374 7.404 0.970 RESID 106 (T): HA 4.293 4.293 3.997 0.296 RESID 106 (T): C 174.384 174.384 175.317 -0.933 RESID 106 (T): CA 61.663 61.663 65.150 -3.486 RESID 106 (T): CB 69.458 69.458 69.189 0.270 RESID 107 (E): N 122.744 122.744 120.030 2.714 RESID 107 (E): HA 4.241 4.241 4.321 -0.080 RESID 107 (E): C 176.331 176.331 175.402 0.929 RESID 107 (E): CA 56.621 56.621 56.371 0.250 RESID 107 (E): CB 30.004 30.004 30.350 -0.346 RESID 107 (E): H 8.415 8.415 8.186 0.229 RESID 108 (E): N 121.993 121.993 118.724 3.269 RESID 108 (E): HA 4.184 4.184 4.679 -0.495 RESID 108 (E): C 176.404 176.404 177.583 -1.179 RESID 108 (E): CA 56.721 56.721 55.545 1.176 RESID 108 (E): CB 29.770 29.770 30.424 -0.654 RESID 108 (E): H 8.334 8.334 8.681 -0.347 RESID 109 (I): N 122.204 122.204 120.550 1.654 RESID 109 (I): HA 4.052 4.052 3.988 0.064 RESID 109 (I): C 176.261 176.261 175.775 0.486 RESID 109 (I): CA 61.245 61.245 62.858 -1.613 RESID 109 (I): CB 38.157 38.157 37.748 0.409 RESID 109 (I): H 8.068 8.068 8.908 -0.840 RESID 110 (L): N 125.608 125.608 119.837 5.771 RESID 110 (L): HA 4.295 4.295 4.358 -0.063 RESID 110 (L): C 177.275 177.275 177.194 0.081 RESID 110 (L): CA 55.103 55.103 55.197 -0.094 RESID 110 (L): CB 41.929 41.929 42.026 -0.097 RESID 110 (L): H 8.187 8.187 7.568 0.619 RESID 111 (K): N 122.154 122.154 119.283 2.871 RESID 111 (K): HA 4.278 4.278 4.552 -0.274 RESID 111 (K): C 176.606 176.606 175.178 1.428 RESID 111 (K): CA 56.125 56.125 54.821 1.304 RESID 111 (K): CB 32.423 32.423 36.134 -3.711 RESID 111 (K): H 8.206 8.206 8.046 0.160 RESID 112 (S): N 116.381 116.381 117.590 -1.209 RESID 112 (S): HA 4.395 4.395 4.350 0.045 RESID 112 (S): C 175.168 175.168 174.760 0.408 RESID 112 (S): CA 58.456 58.456 58.607 -0.151 RESID 112 (S): CB 63.495 63.495 64.315 -0.820 RESID 112 (S): H 8.217 8.217 8.438 -0.221 RESID 113 (N): N 119.799 119.799 117.108 2.691 RESID 113 (N): HA 4.699 4.699 4.675 0.024 RESID 113 (N): C 175.552 175.552 176.112 -0.560 RESID 113 (N): CA 53.592 53.592 54.929 -1.337 RESID 113 (N): CB 38.772 38.772 38.668 0.104 RESID 113 (N): H 7.950 7.950 8.536 -0.586 RESID 114 (S): N 115.430 115.430 117.612 -2.182 RESID 114 (S): HA 4.382 4.382 4.379 0.003 RESID 114 (S): C 174.558 174.558 173.806 0.752 RESID 114 (S): CA 58.919 58.919 59.546 -0.627 RESID 114 (S): CB 63.494 63.494 63.610 -0.116 RESID 114 (S): H 7.970 7.970 7.710 0.260 RESID 115 (Q): N 121.973 121.973 120.427 1.546 RESID 115 (Q): HA 4.347 4.347 4.182 0.165 RESID 115 (Q): C 176.246 176.246 175.210 1.036 RESID 115 (Q): CA 56.036 56.036 57.048 -1.012 RESID 115 (Q): CB 29.196 29.196 29.029 0.167 RESID 115 (Q): H 8.382 8.382 8.400 -0.018 RESID 116 (T): N 114.701 114.701 111.103 3.598 RESID 116 (T): HA 4.238 4.238 4.471 -0.233 RESID 116 (T): C 174.276 174.276 175.475 -1.199 RESID 116 (T): CA 62.221 62.221 60.910 1.311 RESID 116 (T): CB 69.405 69.405 70.529 -1.124 RESID 116 (T): H 8.070 8.070 8.450 -0.380 RESID 117 (D): N 122.566 122.566 120.412 2.154 RESID 117 (D): HA 4.575 4.575 4.338 0.237 RESID 117 (D): C 176.241 176.241 175.911 0.330 RESID 117 (D): CA 54.286 54.286 56.859 -2.573 RESID 117 (D): CB 40.609 40.609 40.782 -0.173 RESID 117 (D): H 8.288 8.288 8.712 -0.424 RESID 118 (L): N 122.118 122.118 119.505 2.613 RESID 118 (L): HA 4.163 4.163 4.470 -0.307 RESID 118 (L): C 177.637 177.637 176.963 0.674 RESID 118 (L): CA 55.475 55.475 53.618 1.857 RESID 118 (L): CB 41.964 41.964 42.808 -0.844 RESID 118 (L): H 8.088 8.088 7.342 0.746 RESID 119 (E): N 119.527 119.527 123.039 -3.512 RESID 119 (E): HA 4.086 4.086 3.925 0.161 RESID 119 (E): C 176.265 176.265 175.810 0.455 RESID 119 (E): CA 56.569 56.569 57.849 -1.280 RESID 119 (E): CB 29.486 29.486 30.199 -0.713 RESID 119 (E): H 8.134 8.134 8.741 -0.607 RESID 120 (H): N 118.076 118.076 115.307 2.769 RESID 120 (H): HA 4.485 4.485 4.630 -0.145 RESID 120 (H): CA 55.422 55.422 55.610 -0.188 RESID 120 (H): CB 28.628 28.628 31.042 -2.414 RESID 120 (H): H 8.134 8.134 7.645 0.489 RESID 121 (H): N 119.323 119.323 120.911 -1.588 RESID 121 (H): HA 4.242 4.242 4.811 -0.569 RESID 121 (H): CA 56.732 56.732 54.858 1.874 RESID 121 (H): H 8.372 8.372 8.296 0.076 RESID 122 (H): N 126.032 126.032 123.101 2.931 RESID 122 (H): CA 57.036 57.036 59.078 -2.042 RESID 122 (H): CB 29.923 29.923 30.019 -0.096 RESID 122 (H): H 7.900 7.900 8.822 -0.922 RESID 123 (H): N 121.012 121.012 116.543 4.469 RESID 123 (H): HA 4.595 4.595 4.278 0.317 RESID 123 (H): CA 55.372 55.372 58.262 -2.890 RESID 123 (H): CB 29.165 29.165 29.933 -0.768 RESID 123 (H): H 8.595 8.595 8.218 0.377 RESID 124 (H): N 120.343 120.343 115.607 4.736 RESID 124 (H): CA 57.380 57.380 55.255 2.125 RESID 124 (H): CB 35.491 35.491 31.204 4.287 RESID 124 (H): H 8.558 8.558 8.145 0.413 N HA C CA CB H RESID 4 (E): -0.109 ----- -3.241 0.959 0.000 -0.334 RESID 5 (L): -6.610 -0.263 0.456 -0.126 -1.001 0.555 RESID 6 (S): -4.129 0.070 1.456 -1.071 0.965 0.268 RESID 7 (Q): -3.096 -0.022 ----- -0.046 ----- -0.020 RESID 8 (H): ----- ----- 1.111 ----- ----- ----- RESID 9 (E): 1.491 -0.153 -0.783 -1.437 -0.514 -0.203 RESID 10 (R): 0.042 0.106 0.109 -0.581 -1.224 1.242 RESID 11 (Y): -0.388 0.130 -0.806 0.236 0.172 -0.778 RESID 12 (V): 0.483 0.448 -0.530 0.512 -0.047 0.722 RESID 13 (E): 0.265 0.427 -3.384 -3.327 -1.104 0.883 RESID 14 (Q): -0.804 -0.316 ----- -4.156 1.393 -1.056 RESID 15 (L): ----- -0.054 ----- 0.220 -0.638 ----- RESID 16 (K): ----- 0.005 -1.494 0.893 0.072 ----- RESID 17 (Q): -1.126 -0.009 ----- -0.529 -0.789 -0.434 RESID 18 (A): ----- -0.261 0.321 0.195 -0.601 ----- RESID 19 (L): -0.046 -0.116 -3.671 1.291 -1.041 1.131 RESID 20 (K): -1.596 ----- -1.583 1.060 ----- 0.733 RESID 21 (T): 3.383 0.052 -0.539 0.075 -0.186 0.202 RESID 22 (R): -0.079 0.112 -0.839 -1.398 -0.717 -0.239 RESID 23 (G): 1.425 ----- 0.120 1.192 ----- 0.036 RESID 24 (V): -1.505 -0.215 0.710 1.137 -1.549 0.158 RESID 25 (K): 4.102 -0.281 0.670 -0.008 -1.067 0.127 RESID 26 (V): -6.592 -0.129 -0.702 -0.724 1.213 -0.967 RESID 27 (K): 0.873 -0.177 ----- -0.690 -1.042 0.428 RESID 28 (Y): ----- ----- ----- -5.583 0.156 ----- RESID 29 (A): -0.431 -0.291 0.581 0.295 0.555 -0.035 RESID 30 (D): -1.991 -0.045 0.001 -0.513 -0.837 -1.507 RESID 31 (L): 2.871 -0.678 ----- -1.494 -1.179 -0.443 RESID 32 (L): ----- -0.363 -0.210 0.095 -0.586 ----- RESID 33 (K): -0.631 0.118 1.439 0.063 -0.849 -0.586 RESID 34 (F): 2.473 ----- ----- -1.682 ----- -1.113 RESID 35 (F): ----- -0.356 -0.885 -0.221 -1.827 ----- RESID 36 (D): 0.055 ----- -1.993 0.853 -0.773 0.329 RESID 37 (F): 3.294 ----- 0.775 1.270 -0.554 -0.518 RESID 38 (V): 7.389 -0.481 -1.565 1.813 -1.158 0.438 RESID 39 (K): -1.621 -0.527 -1.760 0.004 -0.650 -0.692 RESID 40 (D): -2.631 -0.237 ----- -0.167 0.081 0.035 RESID 41 (T): 1.582 ----- -0.145 ----- ----- -0.337 RESID 42 (C): -1.789 ----- ----- -2.363 1.775 -1.051 RESID 43 (P): ----- 0.109 0.147 1.321 -1.117 ----- RESID 44 (W): -2.901 -0.368 1.108 4.335 -1.223 -1.366 RESID 45 (F): 10.192 -0.139 ----- 4.775 -1.030 0.370 RESID 46 (P): ----- -0.136 -1.089 -0.283 -1.212 ----- RESID 47 (Q): -2.924 -0.118 0.240 -0.023 0.001 -1.761 RESID 48 (E): 0.536 -0.213 2.545 1.950 -1.532 -0.214 RESID 49 (G): -2.672 ----- -3.032 1.258 ----- -0.378 RESID 50 (T): -2.558 -0.322 ----- 1.911 -0.578 -0.249 RESID 51 (I): ----- -0.300 -1.956 -1.544 -4.080 ----- RESID 52 (D): -5.004 -0.337 0.310 -1.777 0.287 -2.268 RESID 53 (I): -3.424 -0.187 -0.611 -0.653 -0.992 -0.003 RESID 54 (K): 2.990 -0.084 1.475 0.315 -0.195 -0.394 RESID 55 (R): 0.393 0.405 0.895 0.397 7.543 0.589 RESID 56 (W): 1.010 0.883 2.730 0.352 0.898 0.451 RESID 57 (R): 3.805 0.879 -0.329 0.753 -0.184 1.597 RESID 58 (R): 1.229 0.280 1.198 -0.001 -0.243 0.279 RESID 59 (V): 3.229 -0.001 -0.677 0.636 -0.479 0.516 RESID 60 (G): -0.698 ----- 0.547 -0.745 ----- 0.031 RESID 61 (D): 0.515 -0.187 0.156 0.207 -0.982 -0.068 RESID 62 (C): 2.566 ----- -0.503 -1.063 -0.860 0.022 RESID 63 (F): -0.357 -0.181 0.013 -3.925 -1.679 0.034 RESID 64 (Q): -1.003 0.108 -0.189 -0.066 0.362 -0.022 RESID 65 (D): -0.111 0.162 ----- 0.333 0.410 0.647 RESID 66 (Y): ----- 0.273 0.010 -0.600 -0.306 ----- RESID 67 (Y): 2.015 -0.073 0.700 -0.111 0.434 0.351 RESID 68 (N): 2.519 0.008 -1.039 -0.607 -0.303 0.676 RESID 69 (T): 1.937 -0.208 -0.783 0.283 0.828 0.364 RESID 70 (F): -3.593 0.219 0.416 -1.332 1.130 1.114 RESID 71 (G): 2.757 ----- ----- 0.527 ----- 0.275 RESID 72 (P): ----- 0.269 0.932 0.988 -0.370 ----- RESID 73 (E): -7.555 -0.076 0.061 0.025 -1.180 -0.430 RESID 74 (K): 0.660 -0.037 -0.245 -0.812 0.358 -0.760 RESID 75 (V): -2.792 0.276 ----- -4.144 2.815 -1.005 RESID 76 (P): ----- -0.011 1.279 -1.416 -0.478 ----- RESID 77 (V): -5.996 -0.125 ----- 0.978 -0.354 0.131 RESID 78 (T): -3.763 -0.209 -0.144 -2.553 0.457 -0.969 RESID 79 (A): -0.350 -0.237 -0.019 0.240 -0.685 0.207 RESID 80 (F): -4.522 0.063 1.368 1.153 -1.460 -1.768 RESID 81 (S): 0.863 ----- ----- -0.710 ----- 0.071 RESID 82 (Y): -0.066 0.030 0.238 -2.188 -4.003 0.298 RESID 83 (W): 0.942 0.189 ----- 2.385 -0.823 0.525 RESID 84 (N): ----- 0.203 -1.460 0.713 1.430 ----- RESID 85 (L): -0.032 -0.008 0.130 0.586 -0.204 -0.104 RESID 86 (I): -1.877 0.024 -0.867 -3.889 -3.393 -0.425 RESID 87 (K): 2.370 -0.470 -0.889 0.403 -0.565 0.184 RESID 88 (E): -3.523 -0.218 0.202 0.571 0.406 0.049 RESID 89 (L): -3.193 -0.112 ----- 0.114 -0.209 -0.542 RESID 90 (I): ----- -0.380 ----- 0.983 -0.622 ----- RESID 91 (D): ----- -0.451 ----- 1.892 -0.570 ----- RESID 92 (K): 0.221 ----- ----- -2.028 -0.996 0.211 RESID 93 (K): ----- 0.452 ----- -2.493 -0.615 ----- RESID 94 (E): -3.383 0.061 -0.105 -0.414 1.654 -0.240 RESID 95 (V): 5.477 -0.525 ----- 2.119 -2.319 0.286 RESID 96 (N): ----- ----- ----- ----- ----- -0.708 RESID 97 (P): ----- 0.133 1.093 -0.151 0.479 ----- RESID 98 (Q): 0.734 -0.024 1.934 -2.920 1.006 -0.150 RESID 99 (V): 1.693 -0.371 ----- 1.859 0.197 0.298 RESID 101 (A): ----- 0.104 0.368 -0.022 -0.354 ----- RESID 102 (A): -1.907 -0.342 1.565 1.137 -0.726 -0.263 RESID 103 (V): 3.508 0.533 -1.572 -3.596 1.067 1.157 RESID 104 (A): 6.873 0.301 -0.946 -2.161 0.512 0.954 RESID 105 (Q): 4.235 -0.072 ----- 0.906 4.343 0.970 RESID 106 (T): ----- 0.296 -0.933 -3.486 0.270 ----- RESID 107 (E): 2.714 -0.080 0.929 0.250 -0.346 0.229 RESID 108 (E): 3.269 -0.495 -1.179 1.176 -0.654 -0.347 RESID 109 (I): 1.654 0.064 0.486 -1.613 0.409 -0.840 RESID 110 (L): 5.771 -0.063 0.081 -0.094 -0.097 0.619 RESID 111 (K): 2.871 -0.274 1.428 1.304 -3.711 0.160 RESID 112 (S): -1.209 0.045 0.408 -0.151 -0.820 -0.221 RESID 113 (N): 2.691 0.024 -0.560 -1.337 0.104 -0.586 RESID 114 (S): -2.182 0.003 0.752 -0.627 -0.116 0.260 RESID 115 (Q): 1.546 0.165 1.036 -1.012 0.167 -0.018 RESID 116 (T): 3.598 -0.233 -1.199 1.311 -1.124 -0.380 RESID 117 (D): 2.154 0.237 0.330 -2.573 -0.173 -0.424 RESID 118 (L): 2.613 -0.307 0.674 1.857 -0.844 0.746 RESID 119 (E): -3.512 0.161 0.455 -1.280 -0.713 -0.607 RESID 120 (H): 2.769 -0.145 ----- -0.188 -2.414 0.489 RESID 121 (H): -1.588 -0.569 ----- 1.874 ----- 0.076 RESID 122 (H): 2.931 ----- ----- -2.042 -0.096 -0.922 RESID 123 (H): 4.469 0.317 ----- -2.890 -0.768 0.377 RESID 124 (H): 4.736 ----- ----- 2.125 4.287 0.413 DATA CS_STAT_INFO N RMS: 3.132 ppm Count: 100 Average Difference: -0.310 +/- 3.132 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 107 Average Difference: 0.045 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 89 Average Difference: 0.088 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.683 ppm Count: 118 Average Difference: 0.227 +/- 1.675 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 108 Average Difference: 0.282 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 101 Average Difference: 0.046 +/- 0.685 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.472 1.756 RESID 3 (Q): HA 3.896 3.896 4.012 -0.116 RESID 3 (Q): C 178.672 178.672 178.006 0.666 RESID 3 (Q): CA 58.794 58.794 58.593 0.201 RESID 3 (Q): H 9.310 9.310 8.581 0.729 RESID 4 (E): N 119.529 119.529 119.323 0.206 RESID 4 (E): C 175.504 175.504 178.562 -3.058 RESID 4 (E): CA 59.561 59.561 58.219 1.341 RESID 4 (E): CB 28.876 28.876 28.890 -0.014 RESID 4 (E): H 8.489 8.489 8.727 -0.238 RESID 5 (L): N 114.832 114.832 122.291 -7.459 RESID 5 (L): HA 3.716 3.716 3.992 -0.276 RESID 5 (L): C 178.276 178.276 178.034 0.242 RESID 5 (L): CA 57.813 57.813 57.866 -0.053 RESID 5 (L): CB 40.844 40.844 41.631 -0.787 RESID 5 (L): H 8.210 8.210 8.026 0.184 RESID 6 (S): N 109.726 109.726 114.061 -4.335 RESID 6 (S): HA 4.127 4.127 4.074 0.053 RESID 6 (S): C 178.508 178.508 177.068 1.440 RESID 6 (S): CA 60.401 60.401 62.019 -1.618 RESID 6 (S): CB 63.535 63.535 62.868 0.667 RESID 6 (S): H 8.247 8.247 7.721 0.526 RESID 7 (Q): N 117.203 117.203 119.660 -2.457 RESID 7 (Q): HA 4.026 4.026 4.088 -0.062 RESID 7 (Q): CA 58.474 58.474 58.611 -0.137 RESID 7 (Q): H 8.719 8.719 8.637 0.082 RESID 8 (H): C 178.622 178.622 177.377 1.245 RESID 9 (E): N 120.357 120.357 118.505 1.852 RESID 9 (E): HA 3.969 3.969 4.048 -0.079 RESID 9 (E): C 178.408 178.408 179.187 -0.779 RESID 9 (E): CA 58.244 58.244 59.682 -1.438 RESID 9 (E): CB 29.013 29.013 29.425 -0.412 RESID 9 (E): H 7.701 7.701 7.874 -0.173 RESID 10 (R): N 118.791 118.791 118.811 -0.020 RESID 10 (R): HA 4.124 4.124 4.004 0.120 RESID 10 (R): C 178.599 178.599 178.536 0.063 RESID 10 (R): CA 58.633 58.633 59.286 -0.653 RESID 10 (R): CB 29.005 29.005 30.118 -1.113 RESID 10 (R): H 8.910 8.910 7.530 1.380 RESID 11 (Y): N 121.239 121.239 122.067 -0.828 RESID 11 (Y): HA 4.186 4.186 4.087 0.099 RESID 11 (Y): C 176.644 176.644 177.322 -0.678 RESID 11 (Y): CA 61.311 61.311 61.043 0.268 RESID 11 (Y): CB 37.956 37.956 37.725 0.231 RESID 11 (Y): H 7.562 7.562 8.423 -0.861 RESID 12 (V): N 119.249 119.249 119.322 -0.073 RESID 12 (V): HA 3.119 3.119 2.677 0.442 RESID 12 (V): C 177.275 177.275 178.203 -0.928 RESID 12 (V): CA 66.925 66.925 66.123 0.802 RESID 12 (V): CB 30.981 30.981 31.021 -0.040 RESID 12 (V): H 8.087 8.087 7.267 0.820 RESID 13 (E): N 119.569 119.569 118.414 1.155 RESID 13 (E): HA 4.213 4.213 3.968 0.245 RESID 13 (E): C 175.207 175.207 178.978 -3.771 RESID 13 (E): CA 55.971 55.971 59.217 -3.246 RESID 13 (E): CB 28.439 28.439 29.282 -0.843 RESID 13 (E): H 8.312 8.312 7.454 0.858 RESID 14 (Q): N 119.375 119.375 120.743 -1.368 RESID 14 (Q): HA 3.657 3.657 4.048 -0.391 RESID 14 (Q): CA 54.294 54.294 58.339 -4.045 RESID 14 (Q): CB 29.681 29.681 28.237 1.444 RESID 14 (Q): H 7.690 7.690 8.741 -1.051 RESID 15 (L): HA 3.865 3.865 3.977 -0.112 RESID 15 (L): CA 58.177 58.177 57.643 0.534 RESID 15 (L): CB 40.693 40.693 41.294 -0.601 RESID 16 (K): HA 3.737 3.737 3.916 -0.179 RESID 16 (K): C 177.817 177.817 179.617 -1.800 RESID 16 (K): CA 60.352 60.352 59.432 0.920 RESID 16 (K): CB 32.106 32.106 32.120 -0.014 RESID 17 (Q): N 117.498 117.498 118.586 -1.088 RESID 17 (Q): HA 3.864 3.864 4.056 -0.192 RESID 17 (Q): CA 58.307 58.307 58.293 0.014 RESID 17 (Q): CB 27.788 27.788 28.731 -0.943 RESID 17 (Q): H 7.862 7.862 7.981 -0.119 RESID 18 (A): HA 3.793 3.793 4.032 -0.239 RESID 18 (A): C 179.147 179.147 178.805 0.342 RESID 18 (A): CA 54.792 54.792 54.788 0.004 RESID 18 (A): CB 17.693 17.693 18.317 -0.624 RESID 19 (L): N 117.278 117.278 117.602 -0.324 RESID 19 (L): HA 3.784 3.784 3.990 -0.206 RESID 19 (L): C 174.935 174.935 179.004 -4.069 RESID 19 (L): CA 57.731 57.731 56.741 0.990 RESID 19 (L): CB 40.703 40.703 41.764 -1.060 RESID 19 (L): H 8.168 8.168 7.474 0.694 RESID 20 (K): N 118.025 118.025 121.114 -3.089 RESID 20 (K): C 177.982 177.982 178.997 -1.015 RESID 20 (K): CA 60.439 60.439 59.304 1.135 RESID 20 (K): H 8.345 8.345 7.627 0.718 RESID 21 (T): N 116.345 116.345 111.306 5.039 RESID 21 (T): HA 4.126 4.126 4.185 -0.059 RESID 21 (T): C 175.469 175.469 175.685 -0.216 RESID 21 (T): CA 64.643 64.643 64.152 0.491 RESID 21 (T): CB 68.652 68.652 68.581 0.071 RESID 21 (T): H 7.896 7.896 7.605 0.291 RESID 22 (R): N 118.792 118.792 119.779 -0.987 RESID 22 (R): HA 4.375 4.375 4.286 0.089 RESID 22 (R): C 176.364 176.364 176.623 -0.259 RESID 22 (R): CA 54.157 54.157 55.145 -0.988 RESID 22 (R): CB 29.453 29.453 29.455 -0.002 RESID 22 (R): H 7.317 7.317 7.958 -0.641 RESID 23 (G): N 108.428 108.428 106.734 1.694 RESID 23 (G): C 174.154 174.154 174.225 -0.071 RESID 23 (G): CA 45.953 45.953 45.056 0.896 RESID 23 (G): H 7.881 7.881 7.620 0.261 RESID 24 (V): N 117.319 117.319 119.023 -1.704 RESID 24 (V): HA 4.036 4.036 4.162 -0.126 RESID 24 (V): C 175.601 175.601 175.074 0.527 RESID 24 (V): CA 61.635 61.635 60.933 0.702 RESID 24 (V): CB 32.589 32.589 33.219 -0.630 RESID 24 (V): H 7.431 7.431 7.368 0.063 RESID 25 (K): N 127.424 127.424 122.333 5.091 RESID 25 (K): HA 4.336 4.336 4.668 -0.332 RESID 25 (K): C 175.550 175.550 174.825 0.725 RESID 25 (K): CA 55.811 55.811 55.400 0.411 RESID 25 (K): CB 32.269 32.269 33.949 -1.680 RESID 25 (K): H 8.665 8.665 8.322 0.343 RESID 26 (V): N 120.764 120.764 118.426 2.338 RESID 26 (V): HA 4.140 4.140 4.612 -0.472 RESID 26 (V): C 174.206 174.206 174.979 -0.773 RESID 26 (V): CA 60.316 60.316 60.496 -0.180 RESID 26 (V): CB 33.920 33.920 33.139 0.781 RESID 26 (V): H 7.545 7.545 8.275 -0.730 RESID 27 (K): N 125.707 125.707 124.752 0.955 RESID 27 (K): HA 4.115 4.115 4.513 -0.398 RESID 27 (K): CA 55.211 55.211 54.589 0.622 RESID 27 (K): CB 31.930 31.930 34.370 -2.440 RESID 27 (K): H 8.608 8.608 8.320 0.288 RESID 28 (Y): CA 56.418 56.418 61.955 -5.537 RESID 28 (Y): CB 37.036 37.036 37.271 -0.235 RESID 29 (A): N 120.712 120.712 121.242 -0.530 RESID 29 (A): HA 3.712 3.712 4.047 -0.335 RESID 29 (A): C 180.210 180.210 179.653 0.557 RESID 29 (A): CA 54.911 54.911 54.750 0.161 RESID 29 (A): CB 18.034 18.034 17.516 0.518 RESID 29 (A): H 8.326 8.326 8.556 -0.230 RESID 30 (D): N 117.166 117.166 119.671 -2.505 RESID 30 (D): HA 4.379 4.379 4.492 -0.113 RESID 30 (D): C 178.427 178.427 178.749 -0.322 RESID 30 (D): CA 56.459 56.459 57.422 -0.963 RESID 30 (D): CB 39.962 39.962 40.266 -0.304 RESID 30 (D): H 6.913 6.913 8.207 -1.294 RESID 31 (L): N 123.105 123.105 120.037 3.068 RESID 31 (L): HA 3.491 3.491 4.272 -0.781 RESID 31 (L): CA 56.841 56.841 58.038 -1.197 RESID 31 (L): CB 40.888 40.888 42.079 -1.191 RESID 31 (L): H 7.543 7.543 7.745 -0.202 RESID 32 (L): HA 3.611 3.611 3.991 -0.380 RESID 32 (L): C 179.120 179.120 179.669 -0.549 RESID 32 (L): CA 58.103 58.103 58.020 0.083 RESID 32 (L): CB 40.594 40.594 41.467 -0.873 RESID 33 (K): N 118.074 118.074 119.046 -0.972 RESID 33 (K): HA 4.202 4.202 4.577 -0.375 RESID 33 (K): C 180.044 180.044 179.226 0.818 RESID 33 (K): CA 59.081 59.081 58.680 0.401 RESID 33 (K): CB 31.735 31.735 33.206 -1.471 RESID 33 (K): H 7.189 7.189 8.267 -1.078 RESID 34 (F): N 122.977 122.977 120.383 2.594 RESID 34 (F): CA 60.402 60.402 62.191 -1.789 RESID 34 (F): H 7.768 7.768 8.747 -0.979 RESID 35 (F): HA 3.800 3.800 4.272 -0.472 RESID 35 (F): C 176.355 176.355 177.345 -0.990 RESID 35 (F): CA 61.813 61.813 61.212 0.602 RESID 35 (F): CB 37.164 37.164 39.102 -1.938 RESID 36 (D): N 119.969 119.969 119.830 0.139 RESID 36 (D): C 177.087 177.087 178.216 -1.129 RESID 36 (D): CA 58.278 58.278 57.453 0.825 RESID 36 (D): CB 39.578 39.578 40.653 -1.075 RESID 36 (D): H 8.338 8.338 7.996 0.342 RESID 37 (F): N 122.901 122.901 121.278 1.623 RESID 37 (F): C 178.788 178.788 177.251 1.537 RESID 37 (F): CA 61.416 61.416 61.880 -0.464 RESID 37 (F): CB 38.369 38.369 39.516 -1.147 RESID 37 (F): H 7.860 7.860 8.517 -0.657 RESID 38 (V): N 122.329 122.329 115.520 6.809 RESID 38 (V): HA 3.100 3.100 3.921 -0.821 RESID 38 (V): C 176.147 176.147 178.322 -2.175 RESID 38 (V): CA 67.153 67.153 65.440 1.713 RESID 38 (V): CB 30.625 30.625 31.467 -0.842 RESID 38 (V): H 8.451 8.451 8.037 0.414 RESID 39 (K): N 118.837 118.837 121.462 -2.625 RESID 39 (K): HA 3.473 3.473 4.136 -0.663 RESID 39 (K): C 176.361 176.361 178.245 -1.884 RESID 39 (K): CA 59.519 59.519 59.555 -0.036 RESID 39 (K): CB 31.628 31.628 32.367 -0.739 RESID 39 (K): H 7.581 7.581 7.830 -0.249 RESID 40 (D): N 116.210 116.210 118.180 -1.970 RESID 40 (D): HA 4.261 4.261 4.560 -0.299 RESID 40 (D): CA 56.580 56.580 56.511 0.069 RESID 40 (D): CB 40.977 40.977 40.717 0.260 RESID 40 (D): H 8.052 8.052 7.821 0.231 RESID 41 (T): N 109.215 109.215 111.924 -2.709 RESID 41 (T): C 174.559 174.559 175.877 -1.318 RESID 41 (T): H 7.232 7.232 7.883 -0.651 RESID 42 (C): N 117.927 117.927 121.031 -3.104 RESID 42 (C): CA 55.865 55.865 59.492 -3.627 RESID 42 (C): CB 28.500 28.500 25.902 2.598 RESID 42 (C): H 7.197 7.197 8.524 -1.327 RESID 43 (P): HA 3.987 3.987 4.100 -0.113 RESID 43 (P): C 176.688 176.688 175.608 1.080 RESID 43 (P): CA 65.206 65.206 64.313 0.893 RESID 43 (P): CB 30.767 30.767 31.884 -1.117 RESID 44 (W): N 113.805 113.805 117.520 -3.715 RESID 44 (W): HA 4.361 4.361 4.654 -0.293 RESID 44 (W): C 176.982 176.982 175.484 1.498 RESID 44 (W): CA 61.758 61.758 56.159 5.599 RESID 44 (W): CB 27.771 27.771 28.509 -0.738 RESID 44 (W): H 6.632 6.632 7.928 -1.296 RESID 45 (F): N 123.019 123.019 116.089 6.930 RESID 45 (F): HA 4.043 4.043 4.170 -0.127 RESID 45 (F): CA 62.990 62.990 57.986 5.003 RESID 45 (F): CB 35.109 35.109 36.518 -1.409 RESID 45 (F): H 7.302 7.302 7.161 0.141 RESID 46 (P): HA 4.015 4.015 4.051 -0.036 RESID 46 (P): C 176.462 176.462 177.127 -0.665 RESID 46 (P): CA 64.582 64.582 64.478 0.104 RESID 46 (P): CB 30.254 30.254 31.478 -1.224 RESID 47 (Q): N 114.404 114.404 117.486 -3.082 RESID 47 (Q): HA 3.941 3.941 4.113 -0.172 RESID 47 (Q): C 177.234 177.234 176.768 0.466 RESID 47 (Q): CA 58.328 58.328 58.422 -0.094 RESID 47 (Q): CB 28.471 28.471 29.056 -0.585 RESID 47 (Q): H 6.544 6.544 8.463 -1.919 RESID 48 (E): N 117.356 117.356 115.102 2.254 RESID 48 (E): HA 4.085 4.085 4.275 -0.190 RESID 48 (E): C 179.130 179.130 177.080 2.050 RESID 48 (E): CA 58.215 58.215 56.419 1.796 RESID 48 (E): CB 29.247 29.247 31.084 -1.837 RESID 48 (E): H 7.710 7.710 7.738 -0.028 RESID 49 (G): N 105.456 105.456 110.270 -4.814 RESID 49 (G): C 171.006 171.006 173.201 -2.195 RESID 49 (G): CA 47.085 47.085 45.476 1.609 RESID 49 (G): H 7.296 7.296 8.162 -0.866 RESID 50 (T): N 114.015 114.015 112.902 1.113 RESID 50 (T): HA 4.248 4.248 4.852 -0.604 RESID 50 (T): CA 61.830 61.830 59.057 2.773 RESID 50 (T): CB 70.692 70.692 71.222 -0.530 RESID 50 (T): H 7.599 7.599 7.452 0.147 RESID 51 (I): HA 4.135 4.135 4.245 -0.110 RESID 51 (I): C 172.608 172.608 174.612 -2.004 RESID 51 (I): CA 59.075 59.075 60.743 -1.668 RESID 51 (I): CB 35.416 35.416 39.283 -3.867 RESID 52 (D): N 121.859 121.859 126.578 -4.719 RESID 52 (D): HA 4.625 4.625 4.974 -0.349 RESID 52 (D): C 175.770 175.770 176.114 -0.344 RESID 52 (D): CA 51.634 51.634 52.763 -1.129 RESID 52 (D): CB 42.528 42.528 43.053 -0.525 RESID 52 (D): H 7.176 7.176 9.499 -2.323 RESID 53 (I): N 119.549 119.549 124.556 -5.007 RESID 53 (I): HA 4.150 4.150 4.122 0.028 RESID 53 (I): C 176.961 176.961 177.285 -0.324 RESID 53 (I): CA 61.899 61.899 61.842 0.057 RESID 53 (I): CB 37.700 37.700 37.834 -0.134 RESID 53 (I): H 8.777 8.777 8.941 -0.164 RESID 54 (K): N 123.515 123.515 120.630 2.885 RESID 54 (K): HA 4.116 4.116 4.164 -0.048 RESID 54 (K): C 180.448 180.448 178.797 1.651 RESID 54 (K): CA 59.934 59.934 59.081 0.852 RESID 54 (K): CB 31.875 31.875 32.553 -0.679 RESID 54 (K): H 8.106 8.106 8.190 -0.084 RESID 55 (R): N 120.371 120.371 119.227 1.144 RESID 55 (R): HA 4.422 4.422 3.899 0.523 RESID 55 (R): C 179.159 179.159 177.794 1.365 RESID 55 (R): CA 59.726 59.726 59.099 0.627 RESID 55 (R): CB 37.368 37.368 29.956 7.412 RESID 55 (R): H 9.183 9.183 8.856 0.327 RESID 56 (W): N 120.755 120.755 120.501 0.254 RESID 56 (W): HA 4.747 4.747 3.725 1.022 RESID 56 (W): C 179.954 179.954 177.119 2.835 RESID 56 (W): CA 60.105 60.105 59.566 0.539 RESID 56 (W): CB 29.997 29.997 29.206 0.791 RESID 56 (W): H 8.927 8.927 7.512 1.415 RESID 57 (R): N 122.194 122.194 117.526 4.668 RESID 57 (R): HA 4.406 4.406 3.283 1.123 RESID 57 (R): C 178.101 178.101 177.995 0.106 RESID 57 (R): CA 60.198 60.198 59.532 0.666 RESID 57 (R): CB 29.585 29.585 29.306 0.279 RESID 57 (R): H 9.220 9.220 7.405 1.815 RESID 58 (R): N 120.674 120.674 119.768 0.906 RESID 58 (R): HA 4.186 4.186 3.922 0.264 RESID 58 (R): C 179.445 179.445 178.064 1.381 RESID 58 (R): CA 59.832 59.832 59.416 0.416 RESID 58 (R): CB 29.753 29.753 29.710 0.043 RESID 58 (R): H 7.605 7.605 7.231 0.374 RESID 59 (V): N 121.833 121.833 118.184 3.649 RESID 59 (V): HA 3.675 3.675 3.863 -0.188 RESID 59 (V): C 176.565 176.565 177.159 -0.594 RESID 59 (V): CA 65.920 65.920 64.956 0.964 RESID 59 (V): CB 30.785 30.785 31.145 -0.360 RESID 59 (V): H 7.819 7.819 7.407 0.412 RESID 60 (G): N 106.521 106.521 107.239 -0.718 RESID 60 (G): C 175.923 175.923 175.504 0.419 RESID 60 (G): CA 45.982 45.982 46.751 -0.769 RESID 60 (G): H 7.540 7.540 7.867 -0.327 RESID 61 (D): N 123.066 123.066 123.148 -0.082 RESID 61 (D): HA 4.261 4.261 4.441 -0.180 RESID 61 (D): C 178.537 178.537 178.107 0.430 RESID 61 (D): CA 56.907 56.907 56.558 0.349 RESID 61 (D): CB 39.654 39.654 40.496 -0.842 RESID 61 (D): H 8.197 8.197 8.266 -0.069 RESID 62 (C): N 121.005 121.005 118.696 2.309 RESID 62 (C): C 177.083 177.083 177.219 -0.136 RESID 62 (C): CA 62.380 62.380 63.742 -1.362 RESID 62 (C): CB 26.011 26.011 27.453 -1.442 RESID 62 (C): H 7.858 7.858 7.501 0.357 RESID 63 (F): N 119.362 119.362 119.476 -0.114 RESID 63 (F): HA 4.117 4.117 4.290 -0.173 RESID 63 (F): C 178.081 178.081 178.015 0.066 RESID 63 (F): CA 57.843 57.843 61.612 -3.769 RESID 63 (F): CB 36.605 36.605 38.364 -1.759 RESID 63 (F): H 8.530 8.530 7.924 0.606 RESID 64 (Q): N 118.829 118.829 119.916 -1.087 RESID 64 (Q): HA 4.199 4.199 4.016 0.183 RESID 64 (Q): C 177.645 177.645 177.788 -0.143 RESID 64 (Q): CA 59.094 59.094 59.524 -0.430 RESID 64 (Q): CB 28.337 28.337 28.554 -0.217 RESID 64 (Q): H 8.236 8.236 7.810 0.426 RESID 65 (D): N 120.234 120.234 120.583 -0.349 RESID 65 (D): HA 4.481 4.481 4.332 0.149 RESID 65 (D): CA 57.301 57.301 57.050 0.251 RESID 65 (D): CB 40.773 40.773 40.425 0.348 RESID 65 (D): H 8.257 8.257 7.748 0.509 RESID 66 (Y): HA 4.598 4.598 4.186 0.412 RESID 66 (Y): C 178.524 178.524 178.523 0.001 RESID 66 (Y): CA 60.355 60.355 61.603 -1.248 RESID 66 (Y): CB 37.796 37.796 38.231 -0.435 RESID 67 (Y): N 122.741 122.741 120.667 2.074 RESID 67 (Y): HA 4.044 4.044 4.258 -0.214 RESID 67 (Y): C 178.220 178.220 177.754 0.466 RESID 67 (Y): CA 61.726 61.726 62.341 -0.615 RESID 67 (Y): CB 38.932 38.932 38.527 0.405 RESID 67 (Y): H 9.083 9.083 8.895 0.188 RESID 68 (N): N 118.530 118.530 115.638 2.892 RESID 68 (N): HA 4.378 4.378 4.691 -0.313 RESID 68 (N): C 176.633 176.633 176.648 -0.015 RESID 68 (N): CA 55.293 55.293 56.187 -0.894 RESID 68 (N): CB 37.860 37.860 38.049 -0.189 RESID 68 (N): H 8.796 8.796 8.679 0.117 RESID 69 (T): N 114.328 114.328 109.405 4.923 RESID 69 (T): HA 3.872 3.872 4.026 -0.154 RESID 69 (T): C 174.832 174.832 174.896 -0.064 RESID 69 (T): CA 65.224 65.224 64.104 1.120 RESID 69 (T): CB 69.484 69.484 68.915 0.569 RESID 69 (T): H 7.960 7.960 7.396 0.564 RESID 70 (F): N 118.107 118.107 120.959 -2.852 RESID 70 (F): HA 4.626 4.626 4.681 -0.055 RESID 70 (F): C 176.495 176.495 176.458 0.037 RESID 70 (F): CA 58.409 58.409 58.884 -0.475 RESID 70 (F): CB 40.742 40.742 40.809 -0.067 RESID 70 (F): H 8.591 8.591 7.907 0.684 RESID 71 (G): N 109.309 109.309 105.400 3.909 RESID 71 (G): CA 44.684 44.684 43.917 0.767 RESID 71 (G): H 7.893 7.893 8.488 -0.595 RESID 72 (P): HA 4.691 4.691 4.988 -0.297 RESID 72 (P): C 177.772 177.772 177.078 0.694 RESID 72 (P): CA 63.458 63.458 64.099 -0.641 RESID 72 (P): CB 31.823 31.823 32.184 -0.361 RESID 73 (E): N 117.421 117.421 118.735 -1.314 RESID 73 (E): HA 4.061 4.061 4.206 -0.145 RESID 73 (E): C 177.236 177.236 177.212 0.024 RESID 73 (E): CA 58.570 58.570 58.147 0.423 RESID 73 (E): CB 28.853 28.853 29.026 -0.173 RESID 73 (E): H 8.595 8.595 8.609 -0.014 RESID 74 (K): N 116.846 116.846 118.388 -1.542 RESID 74 (K): HA 4.381 4.381 4.222 0.159 RESID 74 (K): C 175.662 175.662 177.118 -1.456 RESID 74 (K): CA 55.263 55.263 56.313 -1.050 RESID 74 (K): CB 33.891 33.891 32.482 1.409 RESID 74 (K): H 7.493 7.493 8.114 -0.621 RESID 75 (V): N 118.056 118.056 119.495 -1.439 RESID 75 (V): HA 4.423 4.423 3.681 0.742 RESID 75 (V): CA 58.438 58.438 62.217 -3.779 RESID 75 (V): CB 33.763 33.763 30.297 3.466 RESID 75 (V): H 7.342 7.342 7.600 -0.258 RESID 76 (P): HA 4.585 4.585 4.294 0.291 RESID 76 (P): C 178.543 178.543 177.843 0.700 RESID 76 (P): CA 61.911 61.911 63.074 -1.163 RESID 76 (P): CB 32.035 32.035 32.200 -0.165 RESID 77 (V): N 119.825 119.825 123.908 -4.083 RESID 77 (V): HA 3.921 3.921 3.720 0.201 RESID 77 (V): CA 65.316 65.316 64.438 0.878 RESID 77 (V): CB 31.316 31.316 31.474 -0.158 RESID 77 (V): H 8.604 8.604 8.428 0.176 RESID 78 (T): N 109.390 109.390 112.936 -3.546 RESID 78 (T): HA 3.914 3.914 4.023 -0.109 RESID 78 (T): C 175.732 175.732 175.832 -0.100 RESID 78 (T): CA 62.803 62.803 65.329 -2.526 RESID 78 (T): CB 68.357 68.357 67.768 0.589 RESID 78 (T): H 7.380 7.380 8.196 -0.816 RESID 79 (A): N 123.661 123.661 123.513 0.148 RESID 79 (A): HA 4.001 4.001 4.055 -0.054 RESID 79 (A): C 179.527 179.527 178.922 0.605 RESID 79 (A): CA 55.091 55.091 54.534 0.557 RESID 79 (A): CB 17.561 17.561 17.970 -0.409 RESID 79 (A): H 7.811 7.811 7.372 0.439 RESID 80 (F): N 114.258 114.258 117.244 -2.986 RESID 80 (F): HA 4.452 4.452 3.212 1.240 RESID 80 (F): C 178.586 178.586 177.622 0.964 RESID 80 (F): CA 61.656 61.656 60.125 1.531 RESID 80 (F): CB 37.694 37.694 38.192 -0.498 RESID 80 (F): H 7.306 7.306 8.329 -1.023 RESID 81 (S): N 116.865 116.865 115.929 0.936 RESID 81 (S): CA 61.824 61.824 62.290 -0.466 RESID 81 (S): H 7.733 7.733 7.619 0.114 RESID 82 (Y): N 121.932 121.932 122.337 -0.405 RESID 82 (Y): HA 4.133 4.133 4.093 0.040 RESID 82 (Y): C 177.701 177.701 177.906 -0.205 RESID 82 (Y): CA 60.027 60.027 62.309 -2.282 RESID 82 (Y): CB 34.104 34.104 38.393 -4.289 RESID 82 (Y): H 8.151 8.151 7.441 0.710 RESID 83 (W): N 120.817 120.817 117.584 3.233 RESID 83 (W): HA 4.436 4.436 4.422 0.014 RESID 83 (W): CA 63.975 63.975 58.156 5.819 RESID 83 (W): CB 28.557 28.557 28.157 0.400 RESID 83 (W): H 8.645 8.645 7.535 1.110 RESID 84 (N): HA 4.230 4.230 4.547 -0.317 RESID 84 (N): C 176.140 176.140 177.955 -1.815 RESID 84 (N): CA 56.683 56.683 56.257 0.426 RESID 84 (N): CB 39.116 39.116 37.907 1.210 RESID 85 (L): N 121.884 121.884 122.054 -0.170 RESID 85 (L): HA 4.054 4.054 4.173 -0.119 RESID 85 (L): C 178.369 178.369 178.484 -0.115 RESID 85 (L): CA 58.228 58.228 57.872 0.356 RESID 85 (L): CB 41.576 41.576 41.989 -0.413 RESID 85 (L): H 7.751 7.751 8.027 -0.276 RESID 86 (I): N 116.825 116.825 118.746 -1.921 RESID 86 (I): HA 3.462 3.462 3.565 -0.103 RESID 86 (I): C 176.809 176.809 177.681 -0.872 RESID 86 (I): CA 61.345 61.345 65.421 -4.076 RESID 86 (I): CB 34.099 34.099 37.643 -3.544 RESID 86 (I): H 7.952 7.952 8.627 -0.675 RESID 87 (K): N 121.846 121.846 120.798 1.048 RESID 87 (K): HA 3.231 3.231 4.006 -0.775 RESID 87 (K): C 177.221 177.221 178.352 -1.131 RESID 87 (K): CA 60.033 60.033 59.915 0.118 RESID 87 (K): CB 31.005 31.005 32.436 -1.431 RESID 87 (K): H 7.876 7.876 8.135 -0.259 RESID 88 (E): N 116.331 116.331 118.738 -2.407 RESID 88 (E): HA 3.861 3.861 4.398 -0.537 RESID 88 (E): C 178.810 178.810 178.609 0.201 RESID 88 (E): CA 58.949 58.949 58.080 0.869 RESID 88 (E): CB 29.221 29.221 28.973 0.248 RESID 88 (E): H 7.679 7.679 7.691 -0.012 RESID 89 (L): N 118.090 118.090 120.736 -2.646 RESID 89 (L): HA 3.909 3.909 4.051 -0.142 RESID 89 (L): CA 57.688 57.688 58.052 -0.364 RESID 89 (L): CB 41.436 41.436 42.077 -0.641 RESID 89 (L): H 7.441 7.441 8.022 -0.581 RESID 90 (I): HA 3.344 3.344 3.707 -0.363 RESID 90 (I): CA 65.082 65.082 64.610 0.472 RESID 90 (I): CB 37.556 37.556 37.659 -0.103 RESID 91 (D): HA 3.894 3.894 4.407 -0.513 RESID 91 (D): CA 57.678 57.678 55.633 2.045 RESID 91 (D): CB 40.546 40.546 40.591 -0.045 RESID 92 (K): N 119.422 119.422 120.690 -1.268 RESID 92 (K): CA 54.600 54.600 56.565 -1.965 RESID 92 (K): CB 32.014 32.014 33.145 -1.131 RESID 92 (K): H 7.903 7.903 7.410 0.493 RESID 93 (K): HA 4.541 4.541 4.083 0.458 RESID 93 (K): CA 55.202 55.202 58.685 -3.483 RESID 93 (K): CB 31.758 31.758 32.596 -0.838 RESID 94 (E): N 115.922 115.922 119.283 -3.361 RESID 94 (E): HA 4.283 4.283 4.398 -0.115 RESID 94 (E): C 175.613 175.613 176.366 -0.753 RESID 94 (E): CA 56.296 56.296 55.047 1.249 RESID 94 (E): CB 29.415 29.415 28.826 0.589 RESID 94 (E): H 8.140 8.140 8.418 -0.278 RESID 95 (V): N 121.304 121.304 119.354 1.950 RESID 95 (V): HA 3.773 3.773 3.684 0.089 RESID 95 (V): CA 62.257 62.257 64.998 -2.740 RESID 95 (V): CB 32.047 32.047 32.189 -0.142 RESID 95 (V): H 8.003 8.003 7.468 0.535 RESID 96 (N): H 7.518 7.518 7.873 -0.355 RESID 97 (P): HA 4.319 4.319 4.217 0.102 RESID 97 (P): C 179.088 179.088 177.853 1.235 RESID 97 (P): CA 64.963 64.963 64.790 0.173 RESID 97 (P): CB 32.035 32.035 31.830 0.205 RESID 98 (Q): N 117.793 117.793 117.005 0.788 RESID 98 (Q): HA 3.952 3.952 4.010 -0.058 RESID 98 (Q): C 179.272 179.272 177.510 1.762 RESID 98 (Q): CA 55.691 55.691 58.422 -2.731 RESID 98 (Q): CB 28.378 28.378 26.992 1.386 RESID 98 (Q): H 8.351 8.351 8.463 -0.112 RESID 99 (V): N 121.247 121.247 120.834 0.413 RESID 99 (V): HA 3.440 3.440 3.716 -0.276 RESID 99 (V): CA 67.776 67.776 66.048 1.728 RESID 99 (V): CB 31.574 31.574 31.492 0.082 RESID 99 (V): H 7.901 7.901 7.480 0.421 RESID 101 (A): HA 4.218 4.218 4.088 0.130 RESID 101 (A): C 179.599 179.599 179.428 0.171 RESID 101 (A): CA 54.685 54.685 54.777 -0.092 RESID 101 (A): CB 17.562 17.562 17.992 -0.430 RESID 102 (A): N 119.533 119.533 120.568 -1.035 RESID 102 (A): HA 4.005 4.005 4.112 -0.107 RESID 102 (A): C 180.970 180.970 178.642 2.328 RESID 102 (A): CA 55.013 55.013 54.001 1.012 RESID 102 (A): CB 17.422 17.422 18.268 -0.846 RESID 102 (A): H 7.559 7.559 7.818 -0.259 RESID 103 (V): N 122.669 122.669 118.129 4.540 RESID 103 (V): HA 4.087 4.087 3.612 0.475 RESID 103 (V): C 175.666 175.666 177.565 -1.899 RESID 103 (V): CA 61.850 61.850 65.662 -3.812 RESID 103 (V): CB 32.576 32.576 32.010 0.566 RESID 103 (V): H 8.851 8.851 7.792 1.059 RESID 104 (A): N 128.048 128.048 120.821 7.227 RESID 104 (A): HA 4.288 4.288 4.064 0.225 RESID 104 (A): C 177.344 177.344 177.766 -0.422 RESID 104 (A): CA 52.194 52.194 54.126 -1.931 RESID 104 (A): CB 19.021 19.021 19.100 -0.079 RESID 104 (A): H 8.374 8.374 7.503 0.871 RESID 105 (Q): N 120.285 120.285 116.565 3.720 RESID 105 (Q): HA 4.281 4.281 4.536 -0.255 RESID 105 (Q): CA 55.656 55.656 55.258 0.398 RESID 105 (Q): CB 32.581 32.581 32.055 0.526 RESID 105 (Q): H 8.374 8.374 7.960 0.414 RESID 106 (T): HA 4.293 4.293 4.467 -0.174 RESID 106 (T): C 174.384 174.384 173.684 0.700 RESID 106 (T): CA 61.663 61.663 61.043 0.620 RESID 106 (T): CB 69.458 69.458 70.092 -0.634 RESID 107 (E): N 122.744 122.744 123.075 -0.331 RESID 107 (E): HA 4.241 4.241 3.906 0.335 RESID 107 (E): C 176.331 176.331 175.439 0.892 RESID 107 (E): CA 56.621 56.621 57.692 -1.071 RESID 107 (E): CB 30.004 30.004 29.511 0.493 RESID 107 (E): H 8.415 8.415 8.555 -0.140 RESID 108 (E): N 121.993 121.993 120.926 1.067 RESID 108 (E): HA 4.184 4.184 4.593 -0.409 RESID 108 (E): C 176.404 176.404 177.544 -1.140 RESID 108 (E): CA 56.721 56.721 55.239 1.482 RESID 108 (E): CB 29.770 29.770 30.813 -1.043 RESID 108 (E): H 8.334 8.334 8.496 -0.162 RESID 109 (I): N 122.204 122.204 123.609 -1.405 RESID 109 (I): HA 4.052 4.052 3.768 0.284 RESID 109 (I): C 176.261 176.261 176.932 -0.671 RESID 109 (I): CA 61.245 61.245 63.602 -2.357 RESID 109 (I): CB 38.157 38.157 37.744 0.413 RESID 109 (I): H 8.068 8.068 9.062 -0.994 RESID 110 (L): N 125.608 125.608 121.337 4.271 RESID 110 (L): HA 4.295 4.295 3.949 0.346 RESID 110 (L): C 177.275 177.275 178.947 -1.672 RESID 110 (L): CA 55.103 55.103 57.803 -2.700 RESID 110 (L): CB 41.929 41.929 41.344 0.585 RESID 110 (L): H 8.187 8.187 7.631 0.556 RESID 111 (K): N 122.154 122.154 119.183 2.971 RESID 111 (K): HA 4.278 4.278 4.235 0.043 RESID 111 (K): C 176.606 176.606 177.724 -1.118 RESID 111 (K): CA 56.125 56.125 58.843 -2.718 RESID 111 (K): CB 32.423 32.423 32.405 0.018 RESID 111 (K): H 8.206 8.206 8.340 -0.134 RESID 112 (S): N 116.381 116.381 113.018 3.363 RESID 112 (S): HA 4.395 4.395 4.237 0.158 RESID 112 (S): C 175.168 175.168 176.333 -1.165 RESID 112 (S): CA 58.456 58.456 60.814 -2.358 RESID 112 (S): CB 63.495 63.495 63.118 0.377 RESID 112 (S): H 8.217 8.217 7.689 0.528 RESID 113 (N): N 119.799 119.799 119.755 0.044 RESID 113 (N): HA 4.699 4.699 4.635 0.064 RESID 113 (N): C 175.552 175.552 175.203 0.349 RESID 113 (N): CA 53.592 53.592 54.766 -1.174 RESID 113 (N): CB 38.772 38.772 39.660 -0.888 RESID 113 (N): H 7.950 7.950 7.711 0.239 RESID 114 (S): N 115.430 115.430 110.740 4.690 RESID 114 (S): HA 4.382 4.382 4.663 -0.281 RESID 114 (S): C 174.558 174.558 172.581 1.977 RESID 114 (S): CA 58.919 58.919 58.040 0.879 RESID 114 (S): CB 63.494 63.494 65.467 -1.973 RESID 114 (S): H 7.970 7.970 7.733 0.237 RESID 115 (Q): N 121.973 121.973 122.259 -0.286 RESID 115 (Q): HA 4.347 4.347 4.393 -0.046 RESID 115 (Q): C 176.246 176.246 176.579 -0.333 RESID 115 (Q): CA 56.036 56.036 56.532 -0.496 RESID 115 (Q): CB 29.196 29.196 29.089 0.107 RESID 115 (Q): H 8.382 8.382 8.760 -0.378 RESID 116 (T): N 114.701 114.701 110.943 3.758 RESID 116 (T): HA 4.238 4.238 4.065 0.173 RESID 116 (T): C 174.276 174.276 175.540 -1.264 RESID 116 (T): CA 62.221 62.221 64.265 -2.044 RESID 116 (T): CB 69.405 69.405 68.676 0.729 RESID 116 (T): H 8.070 8.070 7.957 0.113 RESID 117 (D): N 122.566 122.566 122.076 0.490 RESID 117 (D): HA 4.575 4.575 4.531 0.044 RESID 117 (D): C 176.241 176.241 175.703 0.538 RESID 117 (D): CA 54.286 54.286 55.941 -1.655 RESID 117 (D): CB 40.609 40.609 40.968 -0.359 RESID 117 (D): H 8.288 8.288 8.626 -0.338 RESID 118 (L): N 122.118 122.118 120.123 1.995 RESID 118 (L): HA 4.163 4.163 4.604 -0.441 RESID 118 (L): C 177.637 177.637 174.384 3.253 RESID 118 (L): CA 55.475 55.475 54.558 0.917 RESID 118 (L): CB 41.964 41.964 44.196 -2.232 RESID 118 (L): H 8.088 8.088 7.899 0.189 RESID 119 (E): N 119.527 119.527 124.074 -4.547 RESID 119 (E): HA 4.086 4.086 4.484 -0.398 RESID 119 (E): C 176.265 176.265 175.128 1.137 RESID 119 (E): CA 56.569 56.569 54.978 1.591 RESID 119 (E): CB 29.486 29.486 31.933 -2.447 RESID 119 (E): H 8.134 8.134 8.494 -0.360 RESID 120 (H): N 118.076 118.076 124.019 -5.943 RESID 120 (H): HA 4.485 4.485 4.673 -0.188 RESID 120 (H): CA 55.422 55.422 55.872 -0.450 RESID 120 (H): CB 28.628 28.628 30.532 -1.904 RESID 120 (H): H 8.134 8.134 8.597 -0.463 RESID 121 (H): N 119.323 119.323 123.710 -4.387 RESID 121 (H): HA 4.242 4.242 4.657 -0.415 RESID 121 (H): CA 56.732 56.732 54.486 2.245 RESID 121 (H): H 8.372 8.372 8.187 0.185 RESID 122 (H): N 126.032 126.032 119.615 6.417 RESID 122 (H): CA 57.036 57.036 55.741 1.295 RESID 122 (H): CB 29.923 29.923 31.547 -1.624 RESID 122 (H): H 7.900 7.900 8.471 -0.571 RESID 123 (H): N 121.012 121.012 121.025 -0.013 RESID 123 (H): HA 4.595 4.595 4.829 -0.234 RESID 123 (H): CA 55.372 55.372 55.404 -0.031 RESID 123 (H): CB 29.165 29.165 31.521 -2.356 RESID 123 (H): H 8.595 8.595 8.635 -0.040 RESID 124 (H): N 120.343 120.343 121.055 -0.712 RESID 124 (H): CA 57.380 57.380 55.592 1.788 RESID 124 (H): CB 35.491 35.491 29.883 5.608 RESID 124 (H): H 8.558 8.558 8.596 -0.038 N HA C CA CB H RESID 4 (E): 0.206 ----- -3.058 1.341 -0.014 -0.238 RESID 5 (L): -7.459 -0.276 0.242 -0.053 -0.787 0.184 RESID 6 (S): -4.335 0.053 1.440 -1.618 0.667 0.526 RESID 7 (Q): -2.457 -0.062 ----- -0.137 ----- 0.082 RESID 8 (H): ----- ----- 1.245 ----- ----- ----- RESID 9 (E): 1.852 -0.079 -0.779 -1.438 -0.412 -0.173 RESID 10 (R): -0.020 0.120 0.063 -0.653 -1.113 1.380 RESID 11 (Y): -0.828 0.099 -0.678 0.268 0.231 -0.861 RESID 12 (V): -0.073 0.442 -0.928 0.802 -0.040 0.820 RESID 13 (E): 1.155 0.245 -3.771 -3.246 -0.843 0.858 RESID 14 (Q): -1.368 -0.391 ----- -4.045 1.444 -1.051 RESID 15 (L): ----- -0.112 ----- 0.534 -0.601 ----- RESID 16 (K): ----- -0.179 -1.800 0.920 -0.014 ----- RESID 17 (Q): -1.088 -0.192 ----- 0.014 -0.943 -0.119 RESID 18 (A): ----- -0.239 0.342 0.004 -0.624 ----- RESID 19 (L): -0.324 -0.206 -4.069 0.990 -1.060 0.694 RESID 20 (K): -3.089 ----- -1.015 1.135 ----- 0.718 RESID 21 (T): 5.039 -0.059 -0.216 0.491 0.071 0.291 RESID 22 (R): -0.987 0.089 -0.259 -0.988 -0.002 -0.641 RESID 23 (G): 1.694 ----- -0.071 0.896 ----- 0.261 RESID 24 (V): -1.704 -0.126 0.527 0.702 -0.630 0.063 RESID 25 (K): 5.091 -0.332 0.725 0.411 -1.680 0.343 RESID 26 (V): 2.338 -0.472 -0.773 -0.180 0.781 -0.730 RESID 27 (K): 0.955 -0.398 ----- 0.622 -2.440 0.288 RESID 28 (Y): ----- ----- ----- -5.537 -0.235 ----- RESID 29 (A): -0.530 -0.335 0.557 0.161 0.518 -0.230 RESID 30 (D): -2.505 -0.113 -0.322 -0.963 -0.304 -1.294 RESID 31 (L): 3.068 -0.781 ----- -1.197 -1.191 -0.202 RESID 32 (L): ----- -0.380 -0.549 0.083 -0.873 ----- RESID 33 (K): -0.972 -0.375 0.818 0.401 -1.471 -1.078 RESID 34 (F): 2.594 ----- ----- -1.789 ----- -0.979 RESID 35 (F): ----- -0.472 -0.990 0.602 -1.938 ----- RESID 36 (D): 0.139 ----- -1.129 0.825 -1.075 0.342 RESID 37 (F): 1.623 ----- 1.537 -0.464 -1.147 -0.657 RESID 38 (V): 6.809 -0.821 -2.175 1.713 -0.842 0.414 RESID 39 (K): -2.625 -0.663 -1.884 -0.036 -0.739 -0.249 RESID 40 (D): -1.970 -0.299 ----- 0.069 0.260 0.231 RESID 41 (T): -2.709 ----- -1.318 ----- ----- -0.651 RESID 42 (C): -3.104 ----- ----- -3.627 2.598 -1.327 RESID 43 (P): ----- -0.113 1.080 0.893 -1.117 ----- RESID 44 (W): -3.715 -0.293 1.498 5.599 -0.738 -1.296 RESID 45 (F): 6.930 -0.127 ----- 5.003 -1.409 0.141 RESID 46 (P): ----- -0.036 -0.665 0.104 -1.224 ----- RESID 47 (Q): -3.082 -0.172 0.466 -0.094 -0.585 -1.919 RESID 48 (E): 2.254 -0.190 2.050 1.796 -1.837 -0.028 RESID 49 (G): -4.814 ----- -2.195 1.609 ----- -0.866 RESID 50 (T): 1.113 -0.604 ----- 2.773 -0.530 0.147 RESID 51 (I): ----- -0.110 -2.004 -1.668 -3.867 ----- RESID 52 (D): -4.719 -0.349 -0.344 -1.129 -0.525 -2.323 RESID 53 (I): -5.007 0.028 -0.324 0.057 -0.134 -0.164 RESID 54 (K): 2.885 -0.048 1.651 0.852 -0.679 -0.084 RESID 55 (R): 1.144 0.523 1.365 0.627 7.412 0.327 RESID 56 (W): 0.254 1.022 2.835 0.539 0.791 1.415 RESID 57 (R): 4.668 1.123 0.106 0.666 0.279 1.815 RESID 58 (R): 0.906 0.264 1.381 0.416 0.043 0.374 RESID 59 (V): 3.649 -0.188 -0.594 0.964 -0.360 0.412 RESID 60 (G): -0.718 ----- 0.419 -0.769 ----- -0.327 RESID 61 (D): -0.082 -0.180 0.430 0.349 -0.842 -0.069 RESID 62 (C): 2.309 ----- -0.136 -1.362 -1.442 0.357 RESID 63 (F): -0.114 -0.173 0.066 -3.769 -1.759 0.606 RESID 64 (Q): -1.087 0.183 -0.143 -0.430 -0.217 0.426 RESID 65 (D): -0.349 0.149 ----- 0.251 0.348 0.509 RESID 66 (Y): ----- 0.412 0.001 -1.248 -0.435 ----- RESID 67 (Y): 2.074 -0.214 0.466 -0.615 0.405 0.188 RESID 68 (N): 2.892 -0.313 -0.015 -0.894 -0.189 0.117 RESID 69 (T): 4.923 -0.154 -0.064 1.120 0.569 0.564 RESID 70 (F): -2.852 -0.055 0.037 -0.475 -0.067 0.684 RESID 71 (G): 3.909 ----- ----- 0.767 ----- -0.595 RESID 72 (P): ----- -0.297 0.694 -0.641 -0.361 ----- RESID 73 (E): -1.314 -0.145 0.024 0.423 -0.173 -0.014 RESID 74 (K): -1.542 0.159 -1.456 -1.050 1.409 -0.621 RESID 75 (V): -1.439 0.742 ----- -3.779 3.466 -0.258 RESID 76 (P): ----- 0.291 0.700 -1.163 -0.165 ----- RESID 77 (V): -4.083 0.201 ----- 0.878 -0.158 0.176 RESID 78 (T): -3.546 -0.109 -0.100 -2.526 0.589 -0.816 RESID 79 (A): 0.148 -0.054 0.605 0.557 -0.409 0.439 RESID 80 (F): -2.986 1.240 0.964 1.531 -0.498 -1.023 RESID 81 (S): 0.936 ----- ----- -0.466 ----- 0.114 RESID 82 (Y): -0.405 0.040 -0.205 -2.282 -4.289 0.710 RESID 83 (W): 3.233 0.014 ----- 5.819 0.400 1.110 RESID 84 (N): ----- -0.317 -1.815 0.426 1.210 ----- RESID 85 (L): -0.170 -0.119 -0.115 0.356 -0.413 -0.276 RESID 86 (I): -1.921 -0.103 -0.872 -4.076 -3.544 -0.675 RESID 87 (K): 1.048 -0.775 -1.131 0.118 -1.431 -0.259 RESID 88 (E): -2.407 -0.537 0.201 0.869 0.248 -0.012 RESID 89 (L): -2.646 -0.142 ----- -0.364 -0.641 -0.581 RESID 90 (I): ----- -0.363 ----- 0.472 -0.103 ----- RESID 91 (D): ----- -0.513 ----- 2.045 -0.045 ----- RESID 92 (K): -1.268 ----- ----- -1.965 -1.131 0.493 RESID 93 (K): ----- 0.458 ----- -3.483 -0.838 ----- RESID 94 (E): -3.361 -0.115 -0.753 1.249 0.589 -0.278 RESID 95 (V): 1.950 0.089 ----- -2.740 -0.142 0.535 RESID 96 (N): ----- ----- ----- ----- ----- -0.355 RESID 97 (P): ----- 0.102 1.235 0.173 0.205 ----- RESID 98 (Q): 0.788 -0.058 1.762 -2.731 1.386 -0.112 RESID 99 (V): 0.413 -0.276 ----- 1.728 0.082 0.421 RESID 101 (A): ----- 0.130 0.171 -0.092 -0.430 ----- RESID 102 (A): -1.035 -0.107 2.328 1.012 -0.846 -0.259 RESID 103 (V): 4.540 0.475 -1.899 -3.812 0.566 1.059 RESID 104 (A): 7.227 0.225 -0.422 -1.931 -0.079 0.871 RESID 105 (Q): 3.720 -0.255 ----- 0.398 0.526 0.414 RESID 106 (T): ----- -0.174 0.700 0.620 -0.634 ----- RESID 107 (E): -0.331 0.335 0.892 -1.071 0.493 -0.140 RESID 108 (E): 1.067 -0.409 -1.140 1.482 -1.043 -0.162 RESID 109 (I): -1.405 0.284 -0.671 -2.357 0.413 -0.994 RESID 110 (L): 4.271 0.346 -1.672 -2.700 0.585 0.556 RESID 111 (K): 2.971 0.043 -1.118 -2.718 0.018 -0.134 RESID 112 (S): 3.363 0.158 -1.165 -2.358 0.377 0.528 RESID 113 (N): 0.044 0.064 0.349 -1.174 -0.888 0.239 RESID 114 (S): 4.690 -0.281 1.977 0.879 -1.973 0.237 RESID 115 (Q): -0.286 -0.046 -0.333 -0.496 0.107 -0.378 RESID 116 (T): 3.758 0.173 -1.264 -2.044 0.729 0.113 RESID 117 (D): 0.490 0.044 0.538 -1.655 -0.359 -0.338 RESID 118 (L): 1.995 -0.441 3.253 0.917 -2.232 0.189 RESID 119 (E): -4.547 -0.398 1.137 1.591 -2.447 -0.360 RESID 120 (H): -5.943 -0.188 ----- -0.450 -1.904 -0.463 RESID 121 (H): -4.387 -0.415 ----- 2.245 ----- 0.185 RESID 122 (H): 6.417 ----- ----- 1.295 -1.624 -0.571 RESID 123 (H): -0.013 -0.234 ----- -0.031 -2.356 -0.040 RESID 124 (H): -0.712 ----- ----- 1.788 5.608 -0.038 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 100 Average Difference: -0.169 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 107 Average Difference: 0.065 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 89 Average Difference: 0.100 +/- 1.309 ppm DATA CS_STAT_INFO CA RMS: 1.819 ppm Count: 118 Average Difference: 0.188 +/- 1.817 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 108 Average Difference: 0.321 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 101 Average Difference: 0.026 +/- 0.676 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.232 1.996 RESID 3 (Q): HA 3.896 3.896 4.044 -0.148 RESID 3 (Q): C 178.672 178.672 177.998 0.674 RESID 3 (Q): CA 58.794 58.794 58.006 0.788 RESID 3 (Q): H 9.310 9.310 8.411 0.899 RESID 4 (E): N 119.529 119.529 120.740 -1.211 RESID 4 (E): C 175.504 175.504 178.413 -2.909 RESID 4 (E): CA 59.561 59.561 58.556 1.005 RESID 4 (E): CB 28.876 28.876 29.099 -0.223 RESID 4 (E): H 8.489 8.489 8.630 -0.141 RESID 5 (L): N 114.832 114.832 121.572 -6.740 RESID 5 (L): HA 3.716 3.716 3.907 -0.191 RESID 5 (L): C 178.276 178.276 177.975 0.301 RESID 5 (L): CA 57.813 57.813 57.678 0.134 RESID 5 (L): CB 40.844 40.844 41.740 -0.896 RESID 5 (L): H 8.210 8.210 7.985 0.225 RESID 6 (S): N 109.726 109.726 114.265 -4.539 RESID 6 (S): HA 4.127 4.127 4.048 0.079 RESID 6 (S): C 178.508 178.508 177.081 1.427 RESID 6 (S): CA 60.401 60.401 61.767 -1.366 RESID 6 (S): CB 63.535 63.535 62.515 1.020 RESID 6 (S): H 8.247 8.247 7.945 0.302 RESID 7 (Q): N 117.203 117.203 120.363 -3.160 RESID 7 (Q): HA 4.026 4.026 4.109 -0.083 RESID 7 (Q): CA 58.474 58.474 58.306 0.168 RESID 7 (Q): H 8.719 8.719 8.902 -0.183 RESID 8 (H): C 178.622 178.622 177.515 1.107 RESID 9 (E): N 120.357 120.357 118.136 2.221 RESID 9 (E): HA 3.969 3.969 4.078 -0.109 RESID 9 (E): C 178.408 178.408 179.314 -0.906 RESID 9 (E): CA 58.244 58.244 59.562 -1.318 RESID 9 (E): CB 29.013 29.013 29.157 -0.144 RESID 9 (E): H 7.701 7.701 7.857 -0.156 RESID 10 (R): N 118.791 118.791 118.949 -0.158 RESID 10 (R): HA 4.124 4.124 4.041 0.083 RESID 10 (R): C 178.599 178.599 178.624 -0.025 RESID 10 (R): CA 58.633 58.633 59.120 -0.487 RESID 10 (R): CB 29.005 29.005 30.157 -1.152 RESID 10 (R): H 8.910 8.910 7.583 1.327 RESID 11 (Y): N 121.239 121.239 121.979 -0.740 RESID 11 (Y): HA 4.186 4.186 4.044 0.142 RESID 11 (Y): C 176.644 176.644 177.787 -1.143 RESID 11 (Y): CA 61.311 61.311 61.663 -0.353 RESID 11 (Y): CB 37.956 37.956 38.196 -0.240 RESID 11 (Y): H 7.562 7.562 8.416 -0.854 RESID 12 (V): N 119.249 119.249 118.446 0.803 RESID 12 (V): HA 3.119 3.119 3.462 -0.343 RESID 12 (V): C 177.275 177.275 178.351 -1.076 RESID 12 (V): CA 66.925 66.925 66.860 0.065 RESID 12 (V): CB 30.981 30.981 31.307 -0.326 RESID 12 (V): H 8.087 8.087 7.600 0.487 RESID 13 (E): N 119.569 119.569 118.273 1.296 RESID 13 (E): HA 4.213 4.213 3.932 0.281 RESID 13 (E): C 175.207 175.207 178.919 -3.712 RESID 13 (E): CA 55.971 55.971 59.033 -3.062 RESID 13 (E): CB 28.439 28.439 29.441 -1.002 RESID 13 (E): H 8.312 8.312 7.523 0.789 RESID 14 (Q): N 119.375 119.375 120.061 -0.686 RESID 14 (Q): HA 3.657 3.657 4.001 -0.344 RESID 14 (Q): CA 54.294 54.294 58.305 -4.011 RESID 14 (Q): CB 29.681 29.681 28.351 1.330 RESID 14 (Q): H 7.690 7.690 8.681 -0.991 RESID 15 (L): HA 3.865 3.865 3.714 0.151 RESID 15 (L): CA 58.177 58.177 57.244 0.933 RESID 15 (L): CB 40.693 40.693 40.762 -0.069 RESID 16 (K): HA 3.737 3.737 3.822 -0.085 RESID 16 (K): C 177.817 177.817 179.227 -1.410 RESID 16 (K): CA 60.352 60.352 59.373 0.979 RESID 16 (K): CB 32.106 32.106 31.899 0.207 RESID 17 (Q): N 117.498 117.498 119.185 -1.687 RESID 17 (Q): HA 3.864 3.864 3.942 -0.078 RESID 17 (Q): CA 58.307 58.307 58.633 -0.326 RESID 17 (Q): CB 27.788 27.788 28.554 -0.766 RESID 17 (Q): H 7.862 7.862 7.477 0.385 RESID 18 (A): HA 3.793 3.793 3.992 -0.199 RESID 18 (A): C 179.147 179.147 179.495 -0.348 RESID 18 (A): CA 54.792 54.792 54.589 0.203 RESID 18 (A): CB 17.693 17.693 18.108 -0.415 RESID 19 (L): N 117.278 117.278 117.865 -0.587 RESID 19 (L): HA 3.784 3.784 3.842 -0.058 RESID 19 (L): C 174.935 174.935 178.998 -4.063 RESID 19 (L): CA 57.731 57.731 56.789 0.942 RESID 19 (L): CB 40.703 40.703 41.743 -1.040 RESID 19 (L): H 8.168 8.168 7.404 0.764 RESID 20 (K): N 118.025 118.025 119.774 -1.749 RESID 20 (K): C 177.982 177.982 179.295 -1.313 RESID 20 (K): CA 60.439 60.439 59.528 0.911 RESID 20 (K): H 8.345 8.345 7.634 0.711 RESID 21 (T): N 116.345 116.345 111.911 4.434 RESID 21 (T): HA 4.126 4.126 4.044 0.082 RESID 21 (T): C 175.469 175.469 176.000 -0.531 RESID 21 (T): CA 64.643 64.643 64.536 0.107 RESID 21 (T): CB 68.652 68.652 68.762 -0.110 RESID 21 (T): H 7.896 7.896 7.542 0.354 RESID 22 (R): N 118.792 118.792 119.501 -0.709 RESID 22 (R): HA 4.375 4.375 4.172 0.203 RESID 22 (R): C 176.364 176.364 176.702 -0.338 RESID 22 (R): CA 54.157 54.157 55.231 -1.074 RESID 22 (R): CB 29.453 29.453 29.147 0.306 RESID 22 (R): H 7.317 7.317 7.949 -0.632 RESID 23 (G): N 108.428 108.428 106.271 2.157 RESID 23 (G): C 174.154 174.154 173.934 0.220 RESID 23 (G): CA 45.953 45.953 45.223 0.730 RESID 23 (G): H 7.881 7.881 7.745 0.136 RESID 24 (V): N 117.319 117.319 119.560 -2.241 RESID 24 (V): HA 4.036 4.036 4.335 -0.299 RESID 24 (V): C 175.601 175.601 175.475 0.126 RESID 24 (V): CA 61.635 61.635 60.416 1.219 RESID 24 (V): CB 32.589 32.589 34.063 -1.474 RESID 24 (V): H 7.431 7.431 7.400 0.031 RESID 25 (K): N 127.424 127.424 123.406 4.018 RESID 25 (K): HA 4.336 4.336 4.626 -0.290 RESID 25 (K): C 175.550 175.550 174.942 0.608 RESID 25 (K): CA 55.811 55.811 55.727 0.084 RESID 25 (K): CB 32.269 32.269 33.283 -1.014 RESID 25 (K): H 8.665 8.665 8.441 0.224 RESID 26 (V): N 120.764 120.764 125.968 -5.204 RESID 26 (V): HA 4.140 4.140 4.180 -0.040 RESID 26 (V): C 174.206 174.206 174.784 -0.578 RESID 26 (V): CA 60.316 60.316 60.823 -0.507 RESID 26 (V): CB 33.920 33.920 32.101 1.819 RESID 26 (V): H 7.545 7.545 8.405 -0.860 RESID 27 (K): N 125.707 125.707 124.911 0.796 RESID 27 (K): HA 4.115 4.115 4.317 -0.202 RESID 27 (K): CA 55.211 55.211 55.780 -0.569 RESID 27 (K): CB 31.930 31.930 33.012 -1.082 RESID 27 (K): H 8.608 8.608 8.023 0.585 RESID 28 (Y): CA 56.418 56.418 62.106 -5.688 RESID 28 (Y): CB 37.036 37.036 36.954 0.082 RESID 29 (A): N 120.712 120.712 120.817 -0.105 RESID 29 (A): HA 3.712 3.712 4.030 -0.318 RESID 29 (A): C 180.210 180.210 179.622 0.588 RESID 29 (A): CA 54.911 54.911 54.576 0.335 RESID 29 (A): CB 18.034 18.034 17.504 0.530 RESID 29 (A): H 8.326 8.326 8.304 0.022 RESID 30 (D): N 117.166 117.166 119.084 -1.918 RESID 30 (D): HA 4.379 4.379 4.424 -0.045 RESID 30 (D): C 178.427 178.427 178.348 0.079 RESID 30 (D): CA 56.459 56.459 57.053 -0.594 RESID 30 (D): CB 39.962 39.962 40.805 -0.843 RESID 30 (D): H 6.913 6.913 8.498 -1.585 RESID 31 (L): N 123.105 123.105 120.186 2.919 RESID 31 (L): HA 3.491 3.491 4.237 -0.746 RESID 31 (L): CA 56.841 56.841 58.253 -1.412 RESID 31 (L): CB 40.888 40.888 42.125 -1.237 RESID 31 (L): H 7.543 7.543 7.711 -0.168 RESID 32 (L): HA 3.611 3.611 3.965 -0.354 RESID 32 (L): C 179.120 179.120 179.368 -0.248 RESID 32 (L): CA 58.103 58.103 58.109 -0.006 RESID 32 (L): CB 40.594 40.594 41.142 -0.548 RESID 33 (K): N 118.074 118.074 118.754 -0.680 RESID 33 (K): HA 4.202 4.202 4.139 0.063 RESID 33 (K): C 180.044 180.044 178.659 1.385 RESID 33 (K): CA 59.081 59.081 59.035 0.046 RESID 33 (K): CB 31.735 31.735 32.614 -0.879 RESID 33 (K): H 7.189 7.189 7.666 -0.477 RESID 34 (F): N 122.977 122.977 120.750 2.227 RESID 34 (F): CA 60.402 60.402 61.984 -1.582 RESID 34 (F): H 7.768 7.768 8.877 -1.109 RESID 35 (F): HA 3.800 3.800 4.142 -0.342 RESID 35 (F): C 176.355 176.355 177.236 -0.881 RESID 35 (F): CA 61.813 61.813 62.106 -0.293 RESID 35 (F): CB 37.164 37.164 39.008 -1.844 RESID 36 (D): N 119.969 119.969 120.087 -0.118 RESID 36 (D): C 177.087 177.087 179.210 -2.123 RESID 36 (D): CA 58.278 58.278 57.632 0.646 RESID 36 (D): CB 39.578 39.578 40.397 -0.819 RESID 36 (D): H 8.338 8.338 8.004 0.334 RESID 37 (F): N 122.901 122.901 119.160 3.741 RESID 37 (F): C 178.788 178.788 177.570 1.218 RESID 37 (F): CA 61.416 61.416 60.956 0.460 RESID 37 (F): CB 38.369 38.369 38.782 -0.413 RESID 37 (F): H 7.860 7.860 8.464 -0.604 RESID 38 (V): N 122.329 122.329 114.503 7.826 RESID 38 (V): HA 3.100 3.100 3.669 -0.569 RESID 38 (V): C 176.147 176.147 177.548 -1.401 RESID 38 (V): CA 67.153 67.153 65.427 1.726 RESID 38 (V): CB 30.625 30.625 31.742 -1.117 RESID 38 (V): H 8.451 8.451 7.900 0.551 RESID 39 (K): N 118.837 118.837 119.959 -1.122 RESID 39 (K): HA 3.473 3.473 3.917 -0.444 RESID 39 (K): C 176.361 176.361 177.964 -1.603 RESID 39 (K): CA 59.519 59.519 59.266 0.253 RESID 39 (K): CB 31.628 31.628 32.216 -0.588 RESID 39 (K): H 7.581 7.581 8.268 -0.687 RESID 40 (D): N 116.210 116.210 117.951 -1.741 RESID 40 (D): HA 4.261 4.261 4.460 -0.199 RESID 40 (D): CA 56.580 56.580 56.827 -0.247 RESID 40 (D): CB 40.977 40.977 41.041 -0.064 RESID 40 (D): H 8.052 8.052 7.986 0.066 RESID 41 (T): N 109.215 109.215 108.989 0.226 RESID 41 (T): C 174.559 174.559 174.680 -0.121 RESID 41 (T): H 7.232 7.232 7.942 -0.710 RESID 42 (C): N 117.927 117.927 121.017 -3.090 RESID 42 (C): CA 55.865 55.865 58.825 -2.960 RESID 42 (C): CB 28.500 28.500 25.813 2.687 RESID 42 (C): H 7.197 7.197 8.591 -1.394 RESID 43 (P): HA 3.987 3.987 4.394 -0.407 RESID 43 (P): C 176.688 176.688 177.496 -0.808 RESID 43 (P): CA 65.206 65.206 64.591 0.615 RESID 43 (P): CB 30.767 30.767 31.925 -1.158 RESID 44 (W): N 113.805 113.805 117.356 -3.551 RESID 44 (W): HA 4.361 4.361 4.740 -0.379 RESID 44 (W): C 176.982 176.982 176.107 0.875 RESID 44 (W): CA 61.758 61.758 57.982 3.776 RESID 44 (W): CB 27.771 27.771 28.998 -1.227 RESID 44 (W): H 6.632 6.632 7.854 -1.222 RESID 45 (F): N 123.019 123.019 118.506 4.513 RESID 45 (F): HA 4.043 4.043 4.154 -0.111 RESID 45 (F): CA 62.990 62.990 57.793 5.197 RESID 45 (F): CB 35.109 35.109 37.466 -2.357 RESID 45 (F): H 7.302 7.302 7.669 -0.367 RESID 46 (P): HA 4.015 4.015 4.085 -0.070 RESID 46 (P): C 176.462 176.462 176.522 -0.060 RESID 46 (P): CA 64.582 64.582 63.708 0.874 RESID 46 (P): CB 30.254 30.254 31.128 -0.874 RESID 47 (Q): N 114.404 114.404 117.179 -2.775 RESID 47 (Q): HA 3.941 3.941 3.730 0.211 RESID 47 (Q): C 177.234 177.234 177.157 0.077 RESID 47 (Q): CA 58.328 58.328 58.319 0.009 RESID 47 (Q): CB 28.471 28.471 27.279 1.192 RESID 47 (Q): H 6.544 6.544 7.800 -1.256 RESID 48 (E): N 117.356 117.356 117.371 -0.015 RESID 48 (E): HA 4.085 4.085 4.159 -0.074 RESID 48 (E): C 179.130 179.130 176.453 2.677 RESID 48 (E): CA 58.215 58.215 55.908 2.307 RESID 48 (E): CB 29.247 29.247 30.772 -1.525 RESID 48 (E): H 7.710 7.710 6.941 0.769 RESID 49 (G): N 105.456 105.456 107.717 -2.261 RESID 49 (G): C 171.006 171.006 173.719 -2.713 RESID 49 (G): CA 47.085 47.085 45.394 1.691 RESID 49 (G): H 7.296 7.296 7.385 -0.089 RESID 50 (T): N 114.015 114.015 114.593 -0.578 RESID 50 (T): HA 4.248 4.248 4.597 -0.349 RESID 50 (T): CA 61.830 61.830 59.870 1.960 RESID 50 (T): CB 70.692 70.692 71.582 -0.890 RESID 50 (T): H 7.599 7.599 7.625 -0.026 RESID 51 (I): HA 4.135 4.135 4.538 -0.403 RESID 51 (I): C 172.608 172.608 174.960 -2.352 RESID 51 (I): CA 59.075 59.075 60.927 -1.852 RESID 51 (I): CB 35.416 35.416 39.158 -3.742 RESID 52 (D): N 121.859 121.859 126.127 -4.268 RESID 52 (D): HA 4.625 4.625 4.873 -0.248 RESID 52 (D): C 175.770 175.770 175.536 0.234 RESID 52 (D): CA 51.634 51.634 53.313 -1.679 RESID 52 (D): CB 42.528 42.528 42.022 0.506 RESID 52 (D): H 7.176 7.176 8.962 -1.786 RESID 53 (I): N 119.549 119.549 122.284 -2.735 RESID 53 (I): HA 4.150 4.150 4.350 -0.200 RESID 53 (I): C 176.961 176.961 177.124 -0.163 RESID 53 (I): CA 61.899 61.899 62.509 -0.610 RESID 53 (I): CB 37.700 37.700 39.157 -1.458 RESID 53 (I): H 8.777 8.777 8.677 0.100 RESID 54 (K): N 123.515 123.515 120.877 2.638 RESID 54 (K): HA 4.116 4.116 4.218 -0.102 RESID 54 (K): C 180.448 180.448 178.771 1.677 RESID 54 (K): CA 59.934 59.934 59.638 0.296 RESID 54 (K): CB 31.875 31.875 32.026 -0.151 RESID 54 (K): H 8.106 8.106 8.408 -0.302 RESID 55 (R): N 120.371 120.371 120.276 0.095 RESID 55 (R): HA 4.422 4.422 4.034 0.388 RESID 55 (R): C 179.159 179.159 178.146 1.013 RESID 55 (R): CA 59.726 59.726 59.034 0.692 RESID 55 (R): CB 37.368 37.368 29.778 7.590 RESID 55 (R): H 9.183 9.183 8.588 0.595 RESID 56 (W): N 120.755 120.755 120.038 0.717 RESID 56 (W): HA 4.747 4.747 3.939 0.808 RESID 56 (W): C 179.954 179.954 177.105 2.849 RESID 56 (W): CA 60.105 60.105 59.604 0.501 RESID 56 (W): CB 29.997 29.997 28.886 1.111 RESID 56 (W): H 8.927 8.927 8.287 0.640 RESID 57 (R): N 122.194 122.194 119.595 2.599 RESID 57 (R): HA 4.406 4.406 3.479 0.927 RESID 57 (R): C 178.101 178.101 178.210 -0.109 RESID 57 (R): CA 60.198 60.198 59.192 1.006 RESID 57 (R): CB 29.585 29.585 29.903 -0.318 RESID 57 (R): H 9.220 9.220 7.560 1.660 RESID 58 (R): N 120.674 120.674 118.998 1.676 RESID 58 (R): HA 4.186 4.186 3.914 0.272 RESID 58 (R): C 179.445 179.445 178.533 0.912 RESID 58 (R): CA 59.832 59.832 59.483 0.349 RESID 58 (R): CB 29.753 29.753 29.901 -0.148 RESID 58 (R): H 7.605 7.605 7.471 0.134 RESID 59 (V): N 121.833 121.833 118.721 3.112 RESID 59 (V): HA 3.675 3.675 3.783 -0.108 RESID 59 (V): C 176.565 176.565 177.334 -0.769 RESID 59 (V): CA 65.920 65.920 65.490 0.430 RESID 59 (V): CB 30.785 30.785 31.157 -0.372 RESID 59 (V): H 7.819 7.819 7.347 0.472 RESID 60 (G): N 106.521 106.521 107.870 -1.349 RESID 60 (G): C 175.923 175.923 175.780 0.143 RESID 60 (G): CA 45.982 45.982 47.026 -1.044 RESID 60 (G): H 7.540 7.540 7.427 0.113 RESID 61 (D): N 123.066 123.066 123.301 -0.235 RESID 61 (D): HA 4.261 4.261 4.516 -0.255 RESID 61 (D): C 178.537 178.537 178.525 0.012 RESID 61 (D): CA 56.907 56.907 56.848 0.059 RESID 61 (D): CB 39.654 39.654 40.294 -0.640 RESID 61 (D): H 8.197 8.197 8.326 -0.129 RESID 62 (C): N 121.005 121.005 118.544 2.461 RESID 62 (C): C 177.083 177.083 177.380 -0.297 RESID 62 (C): CA 62.380 62.380 63.142 -0.762 RESID 62 (C): CB 26.011 26.011 26.885 -0.874 RESID 62 (C): H 7.858 7.858 7.690 0.168 RESID 63 (F): N 119.362 119.362 119.832 -0.470 RESID 63 (F): HA 4.117 4.117 4.315 -0.198 RESID 63 (F): C 178.081 178.081 178.055 0.026 RESID 63 (F): CA 57.843 57.843 61.710 -3.867 RESID 63 (F): CB 36.605 36.605 38.440 -1.835 RESID 63 (F): H 8.530 8.530 8.603 -0.073 RESID 64 (Q): N 118.829 118.829 120.415 -1.586 RESID 64 (Q): HA 4.199 4.199 4.027 0.172 RESID 64 (Q): C 177.645 177.645 178.003 -0.358 RESID 64 (Q): CA 59.094 59.094 59.574 -0.480 RESID 64 (Q): CB 28.337 28.337 28.529 -0.192 RESID 64 (Q): H 8.236 8.236 8.406 -0.170 RESID 65 (D): N 120.234 120.234 120.292 -0.058 RESID 65 (D): HA 4.481 4.481 4.332 0.149 RESID 65 (D): CA 57.301 57.301 56.963 0.338 RESID 65 (D): CB 40.773 40.773 40.437 0.336 RESID 65 (D): H 8.257 8.257 7.710 0.547 RESID 66 (Y): HA 4.598 4.598 4.091 0.507 RESID 66 (Y): C 178.524 178.524 178.374 0.150 RESID 66 (Y): CA 60.355 60.355 61.656 -1.301 RESID 66 (Y): CB 37.796 37.796 38.367 -0.571 RESID 67 (Y): N 122.741 122.741 120.200 2.541 RESID 67 (Y): HA 4.044 4.044 4.358 -0.314 RESID 67 (Y): C 178.220 178.220 177.476 0.744 RESID 67 (Y): CA 61.726 61.726 62.068 -0.342 RESID 67 (Y): CB 38.932 38.932 38.653 0.279 RESID 67 (Y): H 9.083 9.083 8.846 0.237 RESID 68 (N): N 118.530 118.530 116.310 2.220 RESID 68 (N): HA 4.378 4.378 4.485 -0.107 RESID 68 (N): C 176.633 176.633 176.516 0.117 RESID 68 (N): CA 55.293 55.293 56.143 -0.850 RESID 68 (N): CB 37.860 37.860 37.390 0.470 RESID 68 (N): H 8.796 8.796 8.300 0.496 RESID 69 (T): N 114.328 114.328 110.262 4.066 RESID 69 (T): HA 3.872 3.872 3.952 -0.080 RESID 69 (T): C 174.832 174.832 174.623 0.209 RESID 69 (T): CA 65.224 65.224 64.127 1.097 RESID 69 (T): CB 69.484 69.484 68.158 1.326 RESID 69 (T): H 7.960 7.960 7.367 0.593 RESID 70 (F): N 118.107 118.107 120.451 -2.344 RESID 70 (F): HA 4.626 4.626 4.656 -0.030 RESID 70 (F): C 176.495 176.495 176.361 0.134 RESID 70 (F): CA 58.409 58.409 58.964 -0.555 RESID 70 (F): CB 40.742 40.742 40.576 0.166 RESID 70 (F): H 8.591 8.591 7.449 1.142 RESID 71 (G): N 109.309 109.309 105.040 4.269 RESID 71 (G): CA 44.684 44.684 45.215 -0.532 RESID 71 (G): H 7.893 7.893 7.867 0.026 RESID 72 (P): HA 4.691 4.691 4.905 -0.214 RESID 72 (P): C 177.772 177.772 176.530 1.242 RESID 72 (P): CA 63.458 63.458 63.526 -0.068 RESID 72 (P): CB 31.823 31.823 31.909 -0.086 RESID 73 (E): N 117.421 117.421 119.446 -2.025 RESID 73 (E): HA 4.061 4.061 4.228 -0.167 RESID 73 (E): C 177.236 177.236 177.653 -0.417 RESID 73 (E): CA 58.570 58.570 58.010 0.560 RESID 73 (E): CB 28.853 28.853 29.302 -0.449 RESID 73 (E): H 8.595 8.595 8.036 0.559 RESID 74 (K): N 116.846 116.846 119.954 -3.108 RESID 74 (K): HA 4.381 4.381 4.225 0.156 RESID 74 (K): C 175.662 175.662 176.978 -1.316 RESID 74 (K): CA 55.263 55.263 57.127 -1.865 RESID 74 (K): CB 33.891 33.891 33.082 0.809 RESID 74 (K): H 7.493 7.493 8.165 -0.672 RESID 75 (V): N 118.056 118.056 119.821 -1.765 RESID 75 (V): HA 4.423 4.423 3.857 0.566 RESID 75 (V): CA 58.438 58.438 62.660 -4.222 RESID 75 (V): CB 33.763 33.763 30.785 2.978 RESID 75 (V): H 7.342 7.342 8.354 -1.012 RESID 76 (P): HA 4.585 4.585 4.417 0.168 RESID 76 (P): C 178.543 178.543 177.703 0.840 RESID 76 (P): CA 61.911 61.911 63.042 -1.131 RESID 76 (P): CB 32.035 32.035 32.239 -0.204 RESID 77 (V): N 119.825 119.825 124.759 -4.934 RESID 77 (V): HA 3.921 3.921 3.974 -0.053 RESID 77 (V): CA 65.316 65.316 65.257 0.059 RESID 77 (V): CB 31.316 31.316 31.587 -0.271 RESID 77 (V): H 8.604 8.604 8.578 0.026 RESID 78 (T): N 109.390 109.390 113.107 -3.717 RESID 78 (T): HA 3.914 3.914 4.144 -0.230 RESID 78 (T): C 175.732 175.732 176.039 -0.307 RESID 78 (T): CA 62.803 62.803 65.400 -2.597 RESID 78 (T): CB 68.357 68.357 68.530 -0.173 RESID 78 (T): H 7.380 7.380 8.368 -0.988 RESID 79 (A): N 123.661 123.661 124.205 -0.544 RESID 79 (A): HA 4.001 4.001 4.263 -0.262 RESID 79 (A): C 179.527 179.527 179.659 -0.132 RESID 79 (A): CA 55.091 55.091 54.875 0.216 RESID 79 (A): CB 17.561 17.561 18.312 -0.751 RESID 79 (A): H 7.811 7.811 7.723 0.088 RESID 80 (F): N 114.258 114.258 119.485 -5.227 RESID 80 (F): HA 4.452 4.452 4.372 0.080 RESID 80 (F): C 178.586 178.586 177.453 1.133 RESID 80 (F): CA 61.656 61.656 60.389 1.267 RESID 80 (F): CB 37.694 37.694 39.317 -1.623 RESID 80 (F): H 7.306 7.306 8.929 -1.623 RESID 81 (S): N 116.865 116.865 116.113 0.752 RESID 81 (S): CA 61.824 61.824 62.212 -0.388 RESID 81 (S): H 7.733 7.733 7.822 -0.089 RESID 82 (Y): N 121.932 121.932 121.575 0.357 RESID 82 (Y): HA 4.133 4.133 4.161 -0.028 RESID 82 (Y): C 177.701 177.701 177.678 0.023 RESID 82 (Y): CA 60.027 60.027 61.867 -1.840 RESID 82 (Y): CB 34.104 34.104 38.103 -3.999 RESID 82 (Y): H 8.151 8.151 7.942 0.209 RESID 83 (W): N 120.817 120.817 120.383 0.434 RESID 83 (W): HA 4.436 4.436 4.230 0.206 RESID 83 (W): CA 63.975 63.975 61.583 2.392 RESID 83 (W): CB 28.557 28.557 29.324 -0.767 RESID 83 (W): H 8.645 8.645 8.417 0.228 RESID 84 (N): HA 4.230 4.230 3.901 0.329 RESID 84 (N): C 176.140 176.140 177.559 -1.419 RESID 84 (N): CA 56.683 56.683 55.882 0.801 RESID 84 (N): CB 39.116 39.116 37.501 1.615 RESID 85 (L): N 121.884 121.884 121.814 0.070 RESID 85 (L): HA 4.054 4.054 4.063 -0.009 RESID 85 (L): C 178.369 178.369 178.334 0.035 RESID 85 (L): CA 58.228 58.228 57.619 0.609 RESID 85 (L): CB 41.576 41.576 41.852 -0.276 RESID 85 (L): H 7.751 7.751 7.474 0.277 RESID 86 (I): N 116.825 116.825 119.204 -2.379 RESID 86 (I): HA 3.462 3.462 3.574 -0.112 RESID 86 (I): C 176.809 176.809 177.857 -1.048 RESID 86 (I): CA 61.345 61.345 65.483 -4.138 RESID 86 (I): CB 34.099 34.099 37.710 -3.611 RESID 86 (I): H 7.952 7.952 8.619 -0.667 RESID 87 (K): N 121.846 121.846 119.837 2.009 RESID 87 (K): HA 3.231 3.231 3.733 -0.502 RESID 87 (K): C 177.221 177.221 177.994 -0.773 RESID 87 (K): CA 60.033 60.033 59.941 0.092 RESID 87 (K): CB 31.005 31.005 31.607 -0.602 RESID 87 (K): H 7.876 7.876 7.714 0.162 RESID 88 (E): N 116.331 116.331 118.520 -2.189 RESID 88 (E): HA 3.861 3.861 4.078 -0.217 RESID 88 (E): C 178.810 178.810 178.728 0.082 RESID 88 (E): CA 58.949 58.949 58.152 0.797 RESID 88 (E): CB 29.221 29.221 28.433 0.788 RESID 88 (E): H 7.679 7.679 7.488 0.191 RESID 89 (L): N 118.090 118.090 121.357 -3.267 RESID 89 (L): HA 3.909 3.909 4.015 -0.106 RESID 89 (L): CA 57.688 57.688 58.173 -0.485 RESID 89 (L): CB 41.436 41.436 41.974 -0.538 RESID 89 (L): H 7.441 7.441 8.110 -0.669 RESID 90 (I): HA 3.344 3.344 3.720 -0.376 RESID 90 (I): CA 65.082 65.082 64.669 0.413 RESID 90 (I): CB 37.556 37.556 37.686 -0.130 RESID 91 (D): HA 3.894 3.894 4.486 -0.592 RESID 91 (D): CA 57.678 57.678 55.243 2.435 RESID 91 (D): CB 40.546 40.546 40.717 -0.171 RESID 92 (K): N 119.422 119.422 120.088 -0.666 RESID 92 (K): CA 54.600 54.600 56.371 -1.771 RESID 92 (K): CB 32.014 32.014 33.189 -1.175 RESID 92 (K): H 7.903 7.903 7.484 0.419 RESID 93 (K): HA 4.541 4.541 4.327 0.214 RESID 93 (K): CA 55.202 55.202 58.005 -2.803 RESID 93 (K): CB 31.758 31.758 32.486 -0.728 RESID 94 (E): N 115.922 115.922 117.195 -1.273 RESID 94 (E): HA 4.283 4.283 4.163 0.120 RESID 94 (E): C 175.613 175.613 176.324 -0.711 RESID 94 (E): CA 56.296 56.296 57.051 -0.755 RESID 94 (E): CB 29.415 29.415 29.596 -0.181 RESID 94 (E): H 8.140 8.140 8.300 -0.160 RESID 95 (V): N 121.304 121.304 119.584 1.720 RESID 95 (V): HA 3.773 3.773 3.910 -0.137 RESID 95 (V): CA 62.257 62.257 62.636 -0.380 RESID 95 (V): CB 32.047 32.047 31.970 0.077 RESID 95 (V): H 8.003 8.003 7.428 0.575 RESID 96 (N): H 7.518 7.518 8.566 -1.048 RESID 97 (P): HA 4.319 4.319 4.111 0.208 RESID 97 (P): C 179.088 179.088 177.901 1.187 RESID 97 (P): CA 64.963 64.963 65.067 -0.103 RESID 97 (P): CB 32.035 32.035 31.526 0.509 RESID 98 (Q): N 117.793 117.793 117.024 0.769 RESID 98 (Q): HA 3.952 3.952 3.992 -0.040 RESID 98 (Q): C 179.272 179.272 177.413 1.859 RESID 98 (Q): CA 55.691 55.691 58.721 -3.030 RESID 98 (Q): CB 28.378 28.378 27.547 0.832 RESID 98 (Q): H 8.351 8.351 8.402 -0.051 RESID 99 (V): N 121.247 121.247 120.291 0.956 RESID 99 (V): HA 3.440 3.440 3.837 -0.397 RESID 99 (V): CA 67.776 67.776 66.003 1.773 RESID 99 (V): CB 31.574 31.574 31.347 0.227 RESID 99 (V): H 7.901 7.901 8.039 -0.138 RESID 101 (A): HA 4.218 4.218 4.140 0.078 RESID 101 (A): C 179.599 179.599 179.385 0.214 RESID 101 (A): CA 54.685 54.685 54.974 -0.289 RESID 101 (A): CB 17.562 17.562 18.116 -0.554 RESID 102 (A): N 119.533 119.533 121.201 -1.668 RESID 102 (A): HA 4.005 4.005 4.465 -0.460 RESID 102 (A): C 180.970 180.970 179.738 1.232 RESID 102 (A): CA 55.013 55.013 54.225 0.788 RESID 102 (A): CB 17.422 17.422 18.247 -0.825 RESID 102 (A): H 7.559 7.559 8.179 -0.620 RESID 103 (V): N 122.669 122.669 118.468 4.201 RESID 103 (V): HA 4.087 4.087 3.688 0.399 RESID 103 (V): C 175.666 175.666 176.869 -1.203 RESID 103 (V): CA 61.850 61.850 65.259 -3.409 RESID 103 (V): CB 32.576 32.576 31.608 0.968 RESID 103 (V): H 8.851 8.851 7.436 1.415 RESID 104 (A): N 128.048 128.048 120.133 7.915 RESID 104 (A): HA 4.288 4.288 3.989 0.299 RESID 104 (A): C 177.344 177.344 177.818 -0.474 RESID 104 (A): CA 52.194 52.194 54.014 -1.820 RESID 104 (A): CB 19.021 19.021 19.240 -0.219 RESID 104 (A): H 8.374 8.374 8.002 0.372 RESID 105 (Q): N 120.285 120.285 114.878 5.407 RESID 105 (Q): HA 4.281 4.281 3.626 0.655 RESID 105 (Q): CA 55.656 55.656 57.941 -2.285 RESID 105 (Q): CB 32.581 32.581 26.697 5.884 RESID 105 (Q): H 8.374 8.374 8.122 0.252 RESID 106 (T): HA 4.293 4.293 4.470 -0.177 RESID 106 (T): C 174.384 174.384 173.810 0.574 RESID 106 (T): CA 61.663 61.663 62.248 -0.585 RESID 106 (T): CB 69.458 69.458 70.369 -0.911 RESID 107 (E): N 122.744 122.744 119.838 2.906 RESID 107 (E): HA 4.241 4.241 4.536 -0.295 RESID 107 (E): C 176.331 176.331 175.155 1.176 RESID 107 (E): CA 56.621 56.621 55.344 1.277 RESID 107 (E): CB 30.004 30.004 31.709 -1.705 RESID 107 (E): H 8.415 8.415 8.296 0.119 RESID 108 (E): N 121.993 121.993 121.319 0.674 RESID 108 (E): HA 4.184 4.184 4.645 -0.461 RESID 108 (E): C 176.404 176.404 177.307 -0.903 RESID 108 (E): CA 56.721 56.721 55.502 1.219 RESID 108 (E): CB 29.770 29.770 30.110 -0.340 RESID 108 (E): H 8.334 8.334 8.830 -0.496 RESID 109 (I): N 122.204 122.204 122.293 -0.089 RESID 109 (I): HA 4.052 4.052 3.731 0.321 RESID 109 (I): C 176.261 176.261 175.636 0.625 RESID 109 (I): CA 61.245 61.245 62.822 -1.577 RESID 109 (I): CB 38.157 38.157 37.916 0.241 RESID 109 (I): H 8.068 8.068 8.792 -0.724 RESID 110 (L): N 125.608 125.608 119.391 6.217 RESID 110 (L): HA 4.295 4.295 4.129 0.166 RESID 110 (L): C 177.275 177.275 178.642 -1.367 RESID 110 (L): CA 55.103 55.103 56.755 -1.652 RESID 110 (L): CB 41.929 41.929 41.895 0.034 RESID 110 (L): H 8.187 8.187 7.472 0.715 RESID 111 (K): N 122.154 122.154 117.260 4.894 RESID 111 (K): HA 4.278 4.278 4.005 0.273 RESID 111 (K): C 176.606 176.606 177.654 -1.048 RESID 111 (K): CA 56.125 56.125 58.541 -2.416 RESID 111 (K): CB 32.423 32.423 32.928 -0.505 RESID 111 (K): H 8.206 8.206 8.241 -0.035 RESID 112 (S): N 116.381 116.381 115.168 1.213 RESID 112 (S): HA 4.395 4.395 4.105 0.290 RESID 112 (S): C 175.168 175.168 174.933 0.235 RESID 112 (S): CA 58.456 58.456 59.962 -1.506 RESID 112 (S): CB 63.495 63.495 62.149 1.346 RESID 112 (S): H 8.217 8.217 7.806 0.411 RESID 113 (N): N 119.799 119.799 120.382 -0.583 RESID 113 (N): HA 4.699 4.699 4.683 0.016 RESID 113 (N): C 175.552 175.552 175.928 -0.376 RESID 113 (N): CA 53.592 53.592 55.028 -1.436 RESID 113 (N): CB 38.772 38.772 38.689 0.083 RESID 113 (N): H 7.950 7.950 8.635 -0.685 RESID 114 (S): N 115.430 115.430 116.223 -0.793 RESID 114 (S): HA 4.382 4.382 4.626 -0.244 RESID 114 (S): C 174.558 174.558 174.119 0.439 RESID 114 (S): CA 58.919 58.919 57.915 1.004 RESID 114 (S): CB 63.494 63.494 63.944 -0.450 RESID 114 (S): H 7.970 7.970 7.721 0.249 RESID 115 (Q): N 121.973 121.973 126.240 -4.267 RESID 115 (Q): HA 4.347 4.347 4.431 -0.083 RESID 115 (Q): C 176.246 176.246 176.788 -0.542 RESID 115 (Q): CA 56.036 56.036 56.140 -0.104 RESID 115 (Q): CB 29.196 29.196 28.102 1.094 RESID 115 (Q): H 8.382 8.382 8.897 -0.515 RESID 116 (T): N 114.701 114.701 111.899 2.802 RESID 116 (T): HA 4.238 4.238 4.317 -0.079 RESID 116 (T): C 174.276 174.276 175.099 -0.823 RESID 116 (T): CA 62.221 62.221 64.373 -2.151 RESID 116 (T): CB 69.405 69.405 68.308 1.097 RESID 116 (T): H 8.070 8.070 8.122 -0.052 RESID 117 (D): N 122.566 122.566 120.860 1.706 RESID 117 (D): HA 4.575 4.575 4.565 0.010 RESID 117 (D): C 176.241 176.241 177.200 -0.959 RESID 117 (D): CA 54.286 54.286 55.886 -1.601 RESID 117 (D): CB 40.609 40.609 40.264 0.345 RESID 117 (D): H 8.288 8.288 8.165 0.123 RESID 118 (L): N 122.118 122.118 120.001 2.117 RESID 118 (L): HA 4.163 4.163 4.186 -0.023 RESID 118 (L): C 177.637 177.637 176.870 0.767 RESID 118 (L): CA 55.475 55.475 56.191 -0.716 RESID 118 (L): CB 41.964 41.964 42.983 -1.019 RESID 118 (L): H 8.088 8.088 7.833 0.255 RESID 119 (E): N 119.527 119.527 115.797 3.730 RESID 119 (E): HA 4.086 4.086 3.886 0.200 RESID 119 (E): C 176.265 176.265 174.707 1.558 RESID 119 (E): CA 56.569 56.569 57.281 -0.712 RESID 119 (E): CB 29.486 29.486 26.667 2.819 RESID 119 (E): H 8.134 8.134 8.165 -0.031 RESID 120 (H): N 118.076 118.076 118.382 -0.306 RESID 120 (H): HA 4.485 4.485 4.413 0.072 RESID 120 (H): CA 55.422 55.422 56.532 -1.110 RESID 120 (H): CB 28.628 28.628 30.422 -1.794 RESID 120 (H): H 8.134 8.134 7.872 0.262 RESID 121 (H): N 119.323 119.323 123.064 -3.741 RESID 121 (H): HA 4.242 4.242 4.700 -0.458 RESID 121 (H): CA 56.732 56.732 54.491 2.241 RESID 121 (H): H 8.372 8.372 7.961 0.411 RESID 122 (H): N 126.032 126.032 119.979 6.053 RESID 122 (H): CA 57.036 57.036 55.355 1.681 RESID 122 (H): CB 29.923 29.923 31.423 -1.500 RESID 122 (H): H 7.900 7.900 8.497 -0.597 RESID 123 (H): N 121.012 121.012 121.057 -0.045 RESID 123 (H): HA 4.595 4.595 4.578 0.017 RESID 123 (H): CA 55.372 55.372 55.087 0.285 RESID 123 (H): CB 29.165 29.165 31.097 -1.932 RESID 123 (H): H 8.595 8.595 8.402 0.193 RESID 124 (H): N 120.343 120.343 120.148 0.195 RESID 124 (H): CA 57.380 57.380 55.491 1.889 RESID 124 (H): CB 35.491 35.491 30.988 4.503 RESID 124 (H): H 8.558 8.558 8.394 0.164 N HA C CA CB H RESID 4 (E): -1.211 ----- -2.909 1.005 -0.223 -0.141 RESID 5 (L): -6.740 -0.191 0.301 0.134 -0.896 0.225 RESID 6 (S): -4.539 0.079 1.427 -1.366 1.020 0.302 RESID 7 (Q): -3.160 -0.083 ----- 0.168 ----- -0.183 RESID 8 (H): ----- ----- 1.107 ----- ----- ----- RESID 9 (E): 2.221 -0.109 -0.906 -1.318 -0.144 -0.156 RESID 10 (R): -0.158 0.083 -0.025 -0.487 -1.152 1.327 RESID 11 (Y): -0.740 0.142 -1.143 -0.353 -0.240 -0.854 RESID 12 (V): 0.803 -0.343 -1.076 0.065 -0.326 0.487 RESID 13 (E): 1.296 0.281 -3.712 -3.062 -1.002 0.789 RESID 14 (Q): -0.686 -0.344 ----- -4.011 1.330 -0.991 RESID 15 (L): ----- 0.151 ----- 0.933 -0.069 ----- RESID 16 (K): ----- -0.085 -1.410 0.979 0.207 ----- RESID 17 (Q): -1.687 -0.078 ----- -0.326 -0.766 0.385 RESID 18 (A): ----- -0.199 -0.348 0.203 -0.415 ----- RESID 19 (L): -0.587 -0.058 -4.063 0.942 -1.040 0.764 RESID 20 (K): -1.749 ----- -1.313 0.911 ----- 0.711 RESID 21 (T): 4.434 0.082 -0.531 0.107 -0.110 0.354 RESID 22 (R): -0.709 0.203 -0.338 -1.074 0.306 -0.632 RESID 23 (G): 2.157 ----- 0.220 0.730 ----- 0.136 RESID 24 (V): -2.241 -0.299 0.126 1.219 -1.474 0.031 RESID 25 (K): 4.018 -0.290 0.608 0.084 -1.014 0.224 RESID 26 (V): -5.204 -0.040 -0.578 -0.507 1.819 -0.860 RESID 27 (K): 0.796 -0.202 ----- -0.569 -1.082 0.585 RESID 28 (Y): ----- ----- ----- -5.688 0.082 ----- RESID 29 (A): -0.105 -0.318 0.588 0.335 0.530 0.022 RESID 30 (D): -1.918 -0.045 0.079 -0.594 -0.843 -1.585 RESID 31 (L): 2.919 -0.746 ----- -1.412 -1.237 -0.168 RESID 32 (L): ----- -0.354 -0.248 -0.006 -0.548 ----- RESID 33 (K): -0.680 0.063 1.385 0.046 -0.879 -0.477 RESID 34 (F): 2.227 ----- ----- -1.582 ----- -1.109 RESID 35 (F): ----- -0.342 -0.881 -0.293 -1.844 ----- RESID 36 (D): -0.118 ----- -2.123 0.646 -0.819 0.334 RESID 37 (F): 3.741 ----- 1.218 0.460 -0.413 -0.604 RESID 38 (V): 7.826 -0.569 -1.401 1.726 -1.117 0.551 RESID 39 (K): -1.122 -0.444 -1.603 0.253 -0.588 -0.687 RESID 40 (D): -1.741 -0.199 ----- -0.247 -0.064 0.066 RESID 41 (T): 0.226 ----- -0.121 ----- ----- -0.710 RESID 42 (C): -3.090 ----- ----- -2.960 2.687 -1.394 RESID 43 (P): ----- -0.407 -0.808 0.615 -1.158 ----- RESID 44 (W): -3.551 -0.379 0.875 3.776 -1.227 -1.222 RESID 45 (F): 4.513 -0.111 ----- 5.197 -2.357 -0.367 RESID 46 (P): ----- -0.070 -0.060 0.874 -0.874 ----- RESID 47 (Q): -2.775 0.211 0.077 0.009 1.192 -1.256 RESID 48 (E): -0.015 -0.074 2.677 2.307 -1.525 0.769 RESID 49 (G): -2.261 ----- -2.713 1.691 ----- -0.089 RESID 50 (T): -0.578 -0.349 ----- 1.960 -0.890 -0.026 RESID 51 (I): ----- -0.403 -2.352 -1.852 -3.742 ----- RESID 52 (D): -4.268 -0.248 0.234 -1.679 0.506 -1.786 RESID 53 (I): -2.735 -0.200 -0.163 -0.610 -1.458 0.100 RESID 54 (K): 2.638 -0.102 1.677 0.296 -0.151 -0.302 RESID 55 (R): 0.095 0.388 1.013 0.692 7.590 0.595 RESID 56 (W): 0.717 0.808 2.849 0.501 1.111 0.640 RESID 57 (R): 2.599 0.927 -0.109 1.006 -0.318 1.660 RESID 58 (R): 1.676 0.272 0.912 0.349 -0.148 0.134 RESID 59 (V): 3.112 -0.108 -0.769 0.430 -0.372 0.472 RESID 60 (G): -1.349 ----- 0.143 -1.044 ----- 0.113 RESID 61 (D): -0.235 -0.255 0.012 0.059 -0.640 -0.129 RESID 62 (C): 2.461 ----- -0.297 -0.762 -0.874 0.168 RESID 63 (F): -0.470 -0.198 0.026 -3.867 -1.835 -0.073 RESID 64 (Q): -1.586 0.172 -0.358 -0.480 -0.192 -0.170 RESID 65 (D): -0.058 0.149 ----- 0.338 0.336 0.547 RESID 66 (Y): ----- 0.507 0.150 -1.301 -0.571 ----- RESID 67 (Y): 2.541 -0.314 0.744 -0.342 0.279 0.237 RESID 68 (N): 2.220 -0.107 0.117 -0.850 0.470 0.496 RESID 69 (T): 4.066 -0.080 0.209 1.097 1.326 0.593 RESID 70 (F): -2.344 -0.030 0.134 -0.555 0.166 1.142 RESID 71 (G): 4.269 ----- ----- -0.532 ----- 0.026 RESID 72 (P): ----- -0.214 1.242 -0.068 -0.086 ----- RESID 73 (E): -2.025 -0.167 -0.417 0.560 -0.449 0.559 RESID 74 (K): -3.108 0.156 -1.316 -1.865 0.809 -0.672 RESID 75 (V): -1.765 0.566 ----- -4.222 2.978 -1.012 RESID 76 (P): ----- 0.168 0.840 -1.131 -0.204 ----- RESID 77 (V): -4.934 -0.053 ----- 0.059 -0.271 0.026 RESID 78 (T): -3.717 -0.230 -0.307 -2.597 -0.173 -0.988 RESID 79 (A): -0.544 -0.262 -0.132 0.216 -0.751 0.088 RESID 80 (F): -5.227 0.080 1.133 1.267 -1.623 -1.623 RESID 81 (S): 0.752 ----- ----- -0.388 ----- -0.089 RESID 82 (Y): 0.357 -0.028 0.023 -1.840 -3.999 0.209 RESID 83 (W): 0.434 0.206 ----- 2.392 -0.767 0.228 RESID 84 (N): ----- 0.329 -1.419 0.801 1.615 ----- RESID 85 (L): 0.070 -0.009 0.035 0.609 -0.276 0.277 RESID 86 (I): -2.379 -0.112 -1.048 -4.138 -3.611 -0.667 RESID 87 (K): 2.009 -0.502 -0.773 0.092 -0.602 0.162 RESID 88 (E): -2.189 -0.217 0.082 0.797 0.788 0.191 RESID 89 (L): -3.267 -0.106 ----- -0.485 -0.538 -0.669 RESID 90 (I): ----- -0.376 ----- 0.413 -0.130 ----- RESID 91 (D): ----- -0.592 ----- 2.435 -0.171 ----- RESID 92 (K): -0.666 ----- ----- -1.771 -1.175 0.419 RESID 93 (K): ----- 0.214 ----- -2.803 -0.728 ----- RESID 94 (E): -1.273 0.120 -0.711 -0.755 -0.181 -0.160 RESID 95 (V): 1.720 -0.137 ----- -0.380 0.077 0.575 RESID 96 (N): ----- ----- ----- ----- ----- -1.048 RESID 97 (P): ----- 0.208 1.187 -0.103 0.509 ----- RESID 98 (Q): 0.769 -0.040 1.859 -3.030 0.832 -0.051 RESID 99 (V): 0.956 -0.397 ----- 1.773 0.227 -0.138 RESID 101 (A): ----- 0.078 0.214 -0.289 -0.554 ----- RESID 102 (A): -1.668 -0.460 1.232 0.788 -0.825 -0.620 RESID 103 (V): 4.201 0.399 -1.203 -3.409 0.968 1.415 RESID 104 (A): 7.915 0.299 -0.474 -1.820 -0.219 0.372 RESID 105 (Q): 5.407 0.655 ----- -2.285 5.884 0.252 RESID 106 (T): ----- -0.177 0.574 -0.585 -0.911 ----- RESID 107 (E): 2.906 -0.295 1.176 1.277 -1.705 0.119 RESID 108 (E): 0.674 -0.461 -0.903 1.219 -0.340 -0.496 RESID 109 (I): -0.089 0.321 0.625 -1.577 0.241 -0.724 RESID 110 (L): 6.217 0.166 -1.367 -1.652 0.034 0.715 RESID 111 (K): 4.894 0.273 -1.048 -2.416 -0.505 -0.035 RESID 112 (S): 1.213 0.290 0.235 -1.506 1.346 0.411 RESID 113 (N): -0.583 0.016 -0.376 -1.436 0.083 -0.685 RESID 114 (S): -0.793 -0.244 0.439 1.004 -0.450 0.249 RESID 115 (Q): -4.267 -0.083 -0.542 -0.104 1.094 -0.515 RESID 116 (T): 2.802 -0.079 -0.823 -2.151 1.097 -0.052 RESID 117 (D): 1.706 0.010 -0.959 -1.601 0.345 0.123 RESID 118 (L): 2.117 -0.023 0.767 -0.716 -1.019 0.255 RESID 119 (E): 3.730 0.200 1.558 -0.712 2.819 -0.031 RESID 120 (H): -0.306 0.072 ----- -1.110 -1.794 0.262 RESID 121 (H): -3.741 -0.458 ----- 2.241 ----- 0.411 RESID 122 (H): 6.053 ----- ----- 1.681 -1.500 -0.597 RESID 123 (H): -0.045 0.017 ----- 0.285 -1.932 0.193 RESID 124 (H): 0.195 ----- ----- 1.889 4.503 0.164 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 100 Average Difference: -0.197 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 107 Average Difference: 0.049 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 89 Average Difference: 0.150 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.658 ppm Count: 118 Average Difference: 0.288 +/- 1.640 ppm DATA CS_STAT_INFO CB RMS: 1.558 ppm Count: 108 Average Difference: 0.157 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 101 Average Difference: 0.032 +/- 0.655 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.689 1.539 RESID 3 (Q): HA 3.896 3.896 4.045 -0.149 RESID 3 (Q): C 178.672 178.672 178.025 0.647 RESID 3 (Q): CA 58.794 58.794 58.174 0.620 RESID 3 (Q): H 9.310 9.310 8.584 0.726 RESID 4 (E): N 119.529 119.529 120.008 -0.479 RESID 4 (E): C 175.504 175.504 178.752 -3.248 RESID 4 (E): CA 59.561 59.561 58.773 0.788 RESID 4 (E): CB 28.876 28.876 28.805 0.071 RESID 4 (E): H 8.489 8.489 8.785 -0.296 RESID 5 (L): N 114.832 114.832 121.980 -7.148 RESID 5 (L): HA 3.716 3.716 3.949 -0.233 RESID 5 (L): C 178.276 178.276 178.086 0.190 RESID 5 (L): CA 57.813 57.813 57.808 0.005 RESID 5 (L): CB 40.844 40.844 41.690 -0.846 RESID 5 (L): H 8.210 8.210 7.561 0.649 RESID 6 (S): N 109.726 109.726 114.566 -4.840 RESID 6 (S): HA 4.127 4.127 4.118 0.009 RESID 6 (S): C 178.508 178.508 176.816 1.692 RESID 6 (S): CA 60.401 60.401 62.012 -1.611 RESID 6 (S): CB 63.535 63.535 62.802 0.733 RESID 6 (S): H 8.247 8.247 8.460 -0.213 RESID 7 (Q): N 117.203 117.203 119.025 -1.822 RESID 7 (Q): HA 4.026 4.026 4.139 -0.113 RESID 7 (Q): CA 58.474 58.474 58.197 0.277 RESID 7 (Q): H 8.719 8.719 8.314 0.405 RESID 8 (H): C 178.622 178.622 177.213 1.409 RESID 9 (E): N 120.357 120.357 119.456 0.901 RESID 9 (E): HA 3.969 3.969 4.158 -0.189 RESID 9 (E): C 178.408 178.408 179.116 -0.708 RESID 9 (E): CA 58.244 58.244 59.711 -1.467 RESID 9 (E): CB 29.013 29.013 29.652 -0.639 RESID 9 (E): H 7.701 7.701 7.851 -0.150 RESID 10 (R): N 118.791 118.791 117.981 0.810 RESID 10 (R): HA 4.124 4.124 4.001 0.123 RESID 10 (R): C 178.599 178.599 178.635 -0.036 RESID 10 (R): CA 58.633 58.633 59.097 -0.464 RESID 10 (R): CB 29.005 29.005 30.161 -1.156 RESID 10 (R): H 8.910 8.910 7.678 1.232 RESID 11 (Y): N 121.239 121.239 120.858 0.381 RESID 11 (Y): HA 4.186 4.186 4.054 0.132 RESID 11 (Y): C 176.644 176.644 177.495 -0.851 RESID 11 (Y): CA 61.311 61.311 61.602 -0.291 RESID 11 (Y): CB 37.956 37.956 38.123 -0.167 RESID 11 (Y): H 7.562 7.562 8.544 -0.982 RESID 12 (V): N 119.249 119.249 118.366 0.883 RESID 12 (V): HA 3.119 3.119 3.513 -0.394 RESID 12 (V): C 177.275 177.275 178.267 -0.992 RESID 12 (V): CA 66.925 66.925 66.434 0.491 RESID 12 (V): CB 30.981 30.981 31.444 -0.463 RESID 12 (V): H 8.087 8.087 7.550 0.537 RESID 13 (E): N 119.569 119.569 118.276 1.293 RESID 13 (E): HA 4.213 4.213 3.905 0.308 RESID 13 (E): C 175.207 175.207 178.847 -3.640 RESID 13 (E): CA 55.971 55.971 59.150 -3.179 RESID 13 (E): CB 28.439 28.439 29.451 -1.012 RESID 13 (E): H 8.312 8.312 7.528 0.784 RESID 14 (Q): N 119.375 119.375 120.138 -0.763 RESID 14 (Q): HA 3.657 3.657 4.014 -0.357 RESID 14 (Q): CA 54.294 54.294 58.265 -3.971 RESID 14 (Q): CB 29.681 29.681 28.370 1.311 RESID 14 (Q): H 7.690 7.690 8.688 -0.998 RESID 15 (L): HA 3.865 3.865 3.706 0.159 RESID 15 (L): CA 58.177 58.177 57.344 0.833 RESID 15 (L): CB 40.693 40.693 40.718 -0.025 RESID 16 (K): HA 3.737 3.737 3.867 -0.130 RESID 16 (K): C 177.817 177.817 179.474 -1.657 RESID 16 (K): CA 60.352 60.352 59.518 0.834 RESID 16 (K): CB 32.106 32.106 31.990 0.116 RESID 17 (Q): N 117.498 117.498 118.344 -0.846 RESID 17 (Q): HA 3.864 3.864 3.936 -0.072 RESID 17 (Q): CA 58.307 58.307 58.632 -0.325 RESID 17 (Q): CB 27.788 27.788 28.541 -0.753 RESID 17 (Q): H 7.862 7.862 7.442 0.420 RESID 18 (A): HA 3.793 3.793 3.968 -0.175 RESID 18 (A): C 179.147 179.147 180.081 -0.934 RESID 18 (A): CA 54.792 54.792 54.830 -0.038 RESID 18 (A): CB 17.693 17.693 18.156 -0.463 RESID 19 (L): N 117.278 117.278 118.936 -1.658 RESID 19 (L): HA 3.784 3.784 3.734 0.050 RESID 19 (L): C 174.935 174.935 178.885 -3.950 RESID 19 (L): CA 57.731 57.731 57.400 0.331 RESID 19 (L): CB 40.703 40.703 41.358 -0.655 RESID 19 (L): H 8.168 8.168 8.051 0.117 RESID 20 (K): N 118.025 118.025 119.073 -1.048 RESID 20 (K): C 177.982 177.982 179.006 -1.024 RESID 20 (K): CA 60.439 60.439 59.388 1.051 RESID 20 (K): H 8.345 8.345 7.632 0.713 RESID 21 (T): N 116.345 116.345 113.593 2.752 RESID 21 (T): HA 4.126 4.126 4.075 0.051 RESID 21 (T): C 175.469 175.469 175.925 -0.456 RESID 21 (T): CA 64.643 64.643 64.619 0.024 RESID 21 (T): CB 68.652 68.652 68.953 -0.301 RESID 21 (T): H 7.896 7.896 7.508 0.388 RESID 22 (R): N 118.792 118.792 119.717 -0.925 RESID 22 (R): HA 4.375 4.375 4.312 0.063 RESID 22 (R): C 176.364 176.364 177.007 -0.643 RESID 22 (R): CA 54.157 54.157 55.477 -1.320 RESID 22 (R): CB 29.453 29.453 29.717 -0.264 RESID 22 (R): H 7.317 7.317 8.068 -0.751 RESID 23 (G): N 108.428 108.428 106.479 1.949 RESID 23 (G): C 174.154 174.154 174.169 -0.015 RESID 23 (G): CA 45.953 45.953 45.111 0.842 RESID 23 (G): H 7.881 7.881 7.649 0.232 RESID 24 (V): N 117.319 117.319 118.066 -0.747 RESID 24 (V): HA 4.036 4.036 4.152 -0.116 RESID 24 (V): C 175.601 175.601 175.224 0.377 RESID 24 (V): CA 61.635 61.635 60.721 0.914 RESID 24 (V): CB 32.589 32.589 33.282 -0.693 RESID 24 (V): H 7.431 7.431 7.186 0.245 RESID 25 (K): N 127.424 127.424 123.005 4.419 RESID 25 (K): HA 4.336 4.336 4.701 -0.365 RESID 25 (K): C 175.550 175.550 174.944 0.606 RESID 25 (K): CA 55.811 55.811 55.444 0.367 RESID 25 (K): CB 32.269 32.269 33.871 -1.603 RESID 25 (K): H 8.665 8.665 8.419 0.246 RESID 26 (V): N 120.764 120.764 120.798 -0.034 RESID 26 (V): HA 4.140 4.140 4.377 -0.237 RESID 26 (V): C 174.206 174.206 175.050 -0.844 RESID 26 (V): CA 60.316 60.316 60.217 0.099 RESID 26 (V): CB 33.920 33.920 32.655 1.265 RESID 26 (V): H 7.545 7.545 8.267 -0.722 RESID 27 (K): N 125.707 125.707 124.339 1.368 RESID 27 (K): HA 4.115 4.115 4.588 -0.473 RESID 27 (K): CA 55.211 55.211 54.774 0.437 RESID 27 (K): CB 31.930 31.930 34.044 -2.114 RESID 27 (K): H 8.608 8.608 7.811 0.797 RESID 28 (Y): CA 56.418 56.418 61.786 -5.368 RESID 28 (Y): CB 37.036 37.036 37.060 -0.025 RESID 29 (A): N 120.712 120.712 120.536 0.176 RESID 29 (A): HA 3.712 3.712 4.049 -0.337 RESID 29 (A): C 180.210 180.210 179.642 0.568 RESID 29 (A): CA 54.911 54.911 54.608 0.303 RESID 29 (A): CB 18.034 18.034 17.459 0.575 RESID 29 (A): H 8.326 8.326 8.440 -0.114 RESID 30 (D): N 117.166 117.166 119.338 -2.172 RESID 30 (D): HA 4.379 4.379 4.419 -0.040 RESID 30 (D): C 178.427 178.427 178.401 0.026 RESID 30 (D): CA 56.459 56.459 57.034 -0.575 RESID 30 (D): CB 39.962 39.962 40.651 -0.689 RESID 30 (D): H 6.913 6.913 8.451 -1.538 RESID 31 (L): N 123.105 123.105 120.134 2.971 RESID 31 (L): HA 3.491 3.491 4.218 -0.727 RESID 31 (L): CA 56.841 56.841 58.072 -1.230 RESID 31 (L): CB 40.888 40.888 42.171 -1.283 RESID 31 (L): H 7.543 7.543 7.589 -0.046 RESID 32 (L): HA 3.611 3.611 3.959 -0.348 RESID 32 (L): C 179.120 179.120 179.404 -0.284 RESID 32 (L): CA 58.103 58.103 58.124 -0.021 RESID 32 (L): CB 40.594 40.594 41.158 -0.564 RESID 33 (K): N 118.074 118.074 118.907 -0.833 RESID 33 (K): HA 4.202 4.202 4.158 0.044 RESID 33 (K): C 180.044 180.044 178.618 1.426 RESID 33 (K): CA 59.081 59.081 59.072 0.010 RESID 33 (K): CB 31.735 31.735 32.625 -0.890 RESID 33 (K): H 7.189 7.189 7.949 -0.760 RESID 34 (F): N 122.977 122.977 120.721 2.256 RESID 34 (F): CA 60.402 60.402 61.934 -1.532 RESID 34 (F): H 7.768 7.768 8.697 -0.929 RESID 35 (F): HA 3.800 3.800 4.113 -0.313 RESID 35 (F): C 176.355 176.355 177.146 -0.791 RESID 35 (F): CA 61.813 61.813 62.016 -0.203 RESID 35 (F): CB 37.164 37.164 39.018 -1.854 RESID 36 (D): N 119.969 119.969 119.993 -0.024 RESID 36 (D): C 177.087 177.087 178.988 -1.901 RESID 36 (D): CA 58.278 58.278 57.469 0.809 RESID 36 (D): CB 39.578 39.578 40.292 -0.714 RESID 36 (D): H 8.338 8.338 7.974 0.364 RESID 37 (F): N 122.901 122.901 119.250 3.651 RESID 37 (F): C 178.788 178.788 177.846 0.942 RESID 37 (F): CA 61.416 61.416 60.703 0.713 RESID 37 (F): CB 38.369 38.369 38.846 -0.477 RESID 37 (F): H 7.860 7.860 8.327 -0.467 RESID 38 (V): N 122.329 122.329 114.126 8.203 RESID 38 (V): HA 3.100 3.100 3.640 -0.540 RESID 38 (V): C 176.147 176.147 177.455 -1.308 RESID 38 (V): CA 67.153 67.153 65.175 1.978 RESID 38 (V): CB 30.625 30.625 31.672 -1.047 RESID 38 (V): H 8.451 8.451 7.517 0.934 RESID 39 (K): N 118.837 118.837 120.038 -1.201 RESID 39 (K): HA 3.473 3.473 3.876 -0.403 RESID 39 (K): C 176.361 176.361 178.429 -2.068 RESID 39 (K): CA 59.519 59.519 59.598 -0.079 RESID 39 (K): CB 31.628 31.628 32.238 -0.610 RESID 39 (K): H 7.581 7.581 8.242 -0.661 RESID 40 (D): N 116.210 116.210 117.560 -1.350 RESID 40 (D): HA 4.261 4.261 4.449 -0.188 RESID 40 (D): CA 56.580 56.580 56.441 0.139 RESID 40 (D): CB 40.977 40.977 40.793 0.184 RESID 40 (D): H 8.052 8.052 7.950 0.102 RESID 41 (T): N 109.215 109.215 107.559 1.656 RESID 41 (T): C 174.559 174.559 175.201 -0.642 RESID 41 (T): H 7.232 7.232 7.842 -0.610 RESID 42 (C): N 117.927 117.927 119.948 -2.021 RESID 42 (C): CA 55.865 55.865 58.556 -2.691 RESID 42 (C): CB 28.500 28.500 26.205 2.295 RESID 42 (C): H 7.197 7.197 8.450 -1.253 RESID 43 (P): HA 3.987 3.987 4.426 -0.439 RESID 43 (P): C 176.688 176.688 178.292 -1.604 RESID 43 (P): CA 65.206 65.206 64.433 0.773 RESID 43 (P): CB 30.767 30.767 32.083 -1.316 RESID 44 (W): N 113.805 113.805 119.618 -5.813 RESID 44 (W): HA 4.361 4.361 4.595 -0.234 RESID 44 (W): C 176.982 176.982 175.857 1.125 RESID 44 (W): CA 61.758 61.758 58.605 3.153 RESID 44 (W): CB 27.771 27.771 28.880 -1.109 RESID 44 (W): H 6.632 6.632 8.117 -1.485 RESID 45 (F): N 123.019 123.019 117.617 5.402 RESID 45 (F): HA 4.043 4.043 4.169 -0.126 RESID 45 (F): CA 62.990 62.990 58.156 4.834 RESID 45 (F): CB 35.109 35.109 37.336 -2.227 RESID 45 (F): H 7.302 7.302 7.618 -0.316 RESID 46 (P): HA 4.015 4.015 4.276 -0.261 RESID 46 (P): C 176.462 176.462 176.720 -0.258 RESID 46 (P): CA 64.582 64.582 63.975 0.607 RESID 46 (P): CB 30.254 30.254 31.476 -1.222 RESID 47 (Q): N 114.404 114.404 118.229 -3.825 RESID 47 (Q): HA 3.941 3.941 3.870 0.071 RESID 47 (Q): C 177.234 177.234 176.823 0.411 RESID 47 (Q): CA 58.328 58.328 58.295 0.033 RESID 47 (Q): CB 28.471 28.471 27.764 0.707 RESID 47 (Q): H 6.544 6.544 7.990 -1.446 RESID 48 (E): N 117.356 117.356 117.084 0.272 RESID 48 (E): HA 4.085 4.085 4.266 -0.181 RESID 48 (E): C 179.130 179.130 176.586 2.544 RESID 48 (E): CA 58.215 58.215 55.886 2.329 RESID 48 (E): CB 29.247 29.247 30.942 -1.695 RESID 48 (E): H 7.710 7.710 7.355 0.355 RESID 49 (G): N 105.456 105.456 108.645 -3.189 RESID 49 (G): C 171.006 171.006 173.346 -2.340 RESID 49 (G): CA 47.085 47.085 45.545 1.540 RESID 49 (G): H 7.296 7.296 7.539 -0.243 RESID 50 (T): N 114.015 114.015 114.013 0.002 RESID 50 (T): HA 4.248 4.248 4.889 -0.641 RESID 50 (T): CA 61.830 61.830 59.872 1.958 RESID 50 (T): CB 70.692 70.692 71.347 -0.655 RESID 50 (T): H 7.599 7.599 7.650 -0.051 RESID 51 (I): HA 4.135 4.135 4.294 -0.159 RESID 51 (I): C 172.608 172.608 174.736 -2.128 RESID 51 (I): CA 59.075 59.075 61.330 -2.255 RESID 51 (I): CB 35.416 35.416 38.721 -3.305 RESID 52 (D): N 121.859 121.859 125.360 -3.501 RESID 52 (D): HA 4.625 4.625 4.667 -0.042 RESID 52 (D): C 175.770 175.770 175.234 0.536 RESID 52 (D): CA 51.634 51.634 53.011 -1.377 RESID 52 (D): CB 42.528 42.528 41.954 0.574 RESID 52 (D): H 7.176 7.176 7.627 -0.451 RESID 53 (I): N 119.549 119.549 122.411 -2.862 RESID 53 (I): HA 4.150 4.150 4.007 0.143 RESID 53 (I): C 176.961 176.961 177.059 -0.098 RESID 53 (I): CA 61.899 61.899 62.286 -0.387 RESID 53 (I): CB 37.700 37.700 38.858 -1.158 RESID 53 (I): H 8.777 8.777 8.477 0.300 RESID 54 (K): N 123.515 123.515 120.280 3.235 RESID 54 (K): HA 4.116 4.116 4.233 -0.117 RESID 54 (K): C 180.448 180.448 179.100 1.348 RESID 54 (K): CA 59.934 59.934 59.145 0.789 RESID 54 (K): CB 31.875 31.875 31.889 -0.014 RESID 54 (K): H 8.106 8.106 8.441 -0.335 RESID 55 (R): N 120.371 120.371 120.093 0.278 RESID 55 (R): HA 4.422 4.422 4.088 0.334 RESID 55 (R): C 179.159 179.159 178.520 0.639 RESID 55 (R): CA 59.726 59.726 59.467 0.259 RESID 55 (R): CB 37.368 37.368 29.844 7.524 RESID 55 (R): H 9.183 9.183 8.528 0.655 RESID 56 (W): N 120.755 120.755 120.739 0.016 RESID 56 (W): HA 4.747 4.747 4.267 0.480 RESID 56 (W): C 179.954 179.954 177.596 2.358 RESID 56 (W): CA 60.105 60.105 59.572 0.533 RESID 56 (W): CB 29.997 29.997 28.993 1.004 RESID 56 (W): H 8.927 8.927 8.221 0.706 RESID 57 (R): N 122.194 122.194 119.877 2.317 RESID 57 (R): HA 4.406 4.406 3.611 0.795 RESID 57 (R): C 178.101 178.101 178.355 -0.254 RESID 57 (R): CA 60.198 60.198 59.576 0.622 RESID 57 (R): CB 29.585 29.585 29.952 -0.367 RESID 57 (R): H 9.220 9.220 7.474 1.746 RESID 58 (R): N 120.674 120.674 118.884 1.790 RESID 58 (R): HA 4.186 4.186 3.985 0.201 RESID 58 (R): C 179.445 179.445 178.728 0.717 RESID 58 (R): CA 59.832 59.832 59.691 0.141 RESID 58 (R): CB 29.753 29.753 30.111 -0.358 RESID 58 (R): H 7.605 7.605 7.533 0.072 RESID 59 (V): N 121.833 121.833 118.753 3.080 RESID 59 (V): HA 3.675 3.675 3.933 -0.258 RESID 59 (V): C 176.565 176.565 177.358 -0.793 RESID 59 (V): CA 65.920 65.920 65.276 0.644 RESID 59 (V): CB 30.785 30.785 31.653 -0.868 RESID 59 (V): H 7.819 7.819 7.506 0.312 RESID 60 (G): N 106.521 106.521 107.970 -1.449 RESID 60 (G): C 175.923 175.923 175.550 0.373 RESID 60 (G): CA 45.982 45.982 47.161 -1.179 RESID 60 (G): H 7.540 7.540 8.239 -0.699 RESID 61 (D): N 123.066 123.066 123.082 -0.016 RESID 61 (D): HA 4.261 4.261 4.566 -0.305 RESID 61 (D): C 178.537 178.537 178.719 -0.182 RESID 61 (D): CA 56.907 56.907 56.768 0.139 RESID 61 (D): CB 39.654 39.654 40.385 -0.731 RESID 61 (D): H 8.197 8.197 8.466 -0.269 RESID 62 (C): N 121.005 121.005 119.664 1.341 RESID 62 (C): C 177.083 177.083 176.755 0.328 RESID 62 (C): CA 62.380 62.380 63.391 -1.011 RESID 62 (C): CB 26.011 26.011 26.732 -0.721 RESID 62 (C): H 7.858 7.858 7.728 0.130 RESID 63 (F): N 119.362 119.362 118.911 0.451 RESID 63 (F): HA 4.117 4.117 4.223 -0.106 RESID 63 (F): C 178.081 178.081 178.348 -0.267 RESID 63 (F): CA 57.843 57.843 62.325 -4.482 RESID 63 (F): CB 36.605 36.605 38.462 -1.857 RESID 63 (F): H 8.530 8.530 8.697 -0.167 RESID 64 (Q): N 118.829 118.829 119.540 -0.711 RESID 64 (Q): HA 4.199 4.199 4.205 -0.006 RESID 64 (Q): C 177.645 177.645 178.130 -0.485 RESID 64 (Q): CA 59.094 59.094 59.459 -0.365 RESID 64 (Q): CB 28.337 28.337 28.616 -0.279 RESID 64 (Q): H 8.236 8.236 8.710 -0.474 RESID 65 (D): N 120.234 120.234 120.457 -0.223 RESID 65 (D): HA 4.481 4.481 4.329 0.152 RESID 65 (D): CA 57.301 57.301 56.962 0.339 RESID 65 (D): CB 40.773 40.773 40.311 0.462 RESID 65 (D): H 8.257 8.257 8.168 0.089 RESID 66 (Y): HA 4.598 4.598 4.339 0.259 RESID 66 (Y): C 178.524 178.524 178.672 -0.148 RESID 66 (Y): CA 60.355 60.355 61.423 -1.068 RESID 66 (Y): CB 37.796 37.796 38.411 -0.615 RESID 67 (Y): N 122.741 122.741 120.565 2.176 RESID 67 (Y): HA 4.044 4.044 4.199 -0.155 RESID 67 (Y): C 178.220 178.220 177.050 1.170 RESID 67 (Y): CA 61.726 61.726 62.142 -0.416 RESID 67 (Y): CB 38.932 38.932 38.515 0.417 RESID 67 (Y): H 9.083 9.083 8.719 0.364 RESID 68 (N): N 118.530 118.530 115.722 2.808 RESID 68 (N): HA 4.378 4.378 4.556 -0.178 RESID 68 (N): C 176.633 176.633 177.808 -1.175 RESID 68 (N): CA 55.293 55.293 55.364 -0.071 RESID 68 (N): CB 37.860 37.860 38.815 -0.955 RESID 68 (N): H 8.796 8.796 8.575 0.221 RESID 69 (T): N 114.328 114.328 112.522 1.806 RESID 69 (T): HA 3.872 3.872 4.155 -0.283 RESID 69 (T): C 174.832 174.832 175.029 -0.197 RESID 69 (T): CA 65.224 65.224 64.604 0.620 RESID 69 (T): CB 69.484 69.484 68.383 1.101 RESID 69 (T): H 7.960 7.960 7.750 0.210 RESID 70 (F): N 118.107 118.107 119.959 -1.852 RESID 70 (F): HA 4.626 4.626 4.789 -0.163 RESID 70 (F): C 176.495 176.495 175.305 1.190 RESID 70 (F): CA 58.409 58.409 57.662 0.747 RESID 70 (F): CB 40.742 40.742 39.894 0.848 RESID 70 (F): H 8.591 8.591 8.137 0.454 RESID 71 (G): N 109.309 109.309 108.329 0.980 RESID 71 (G): CA 44.684 44.684 45.352 -0.668 RESID 71 (G): H 7.893 7.893 7.235 0.658 RESID 72 (P): HA 4.691 4.691 4.651 0.040 RESID 72 (P): C 177.772 177.772 176.629 1.143 RESID 72 (P): CA 63.458 63.458 62.398 1.060 RESID 72 (P): CB 31.823 31.823 33.179 -1.356 RESID 73 (E): N 117.421 117.421 123.458 -6.037 RESID 73 (E): HA 4.061 4.061 4.079 -0.018 RESID 73 (E): C 177.236 177.236 177.350 -0.114 RESID 73 (E): CA 58.570 58.570 58.252 0.318 RESID 73 (E): CB 28.853 28.853 30.090 -1.237 RESID 73 (E): H 8.595 8.595 8.612 -0.017 RESID 74 (K): N 116.846 116.846 119.685 -2.839 RESID 74 (K): HA 4.381 4.381 4.252 0.129 RESID 74 (K): C 175.662 175.662 175.564 0.098 RESID 74 (K): CA 55.263 55.263 57.184 -1.921 RESID 74 (K): CB 33.891 33.891 32.253 1.638 RESID 74 (K): H 7.493 7.493 8.205 -0.712 RESID 75 (V): N 118.056 118.056 119.566 -1.510 RESID 75 (V): HA 4.423 4.423 3.988 0.435 RESID 75 (V): CA 58.438 58.438 62.184 -3.746 RESID 75 (V): CB 33.763 33.763 31.306 2.457 RESID 75 (V): H 7.342 7.342 7.692 -0.350 RESID 76 (P): HA 4.585 4.585 4.536 0.049 RESID 76 (P): C 178.543 178.543 177.622 0.921 RESID 76 (P): CA 61.911 61.911 62.926 -1.015 RESID 76 (P): CB 32.035 32.035 32.485 -0.450 RESID 77 (V): N 119.825 119.825 125.657 -5.832 RESID 77 (V): HA 3.921 3.921 4.060 -0.139 RESID 77 (V): CA 65.316 65.316 64.672 0.644 RESID 77 (V): CB 31.316 31.316 31.318 -0.002 RESID 77 (V): H 8.604 8.604 8.541 0.063 RESID 78 (T): N 109.390 109.390 111.593 -2.203 RESID 78 (T): HA 3.914 3.914 4.164 -0.250 RESID 78 (T): C 175.732 175.732 175.955 -0.223 RESID 78 (T): CA 62.803 62.803 65.080 -2.277 RESID 78 (T): CB 68.357 68.357 68.492 -0.135 RESID 78 (T): H 7.380 7.380 8.306 -0.926 RESID 79 (A): N 123.661 123.661 123.741 -0.080 RESID 79 (A): HA 4.001 4.001 4.306 -0.305 RESID 79 (A): C 179.527 179.527 179.441 0.086 RESID 79 (A): CA 55.091 55.091 54.619 0.472 RESID 79 (A): CB 17.561 17.561 18.384 -0.823 RESID 79 (A): H 7.811 7.811 7.647 0.164 RESID 80 (F): N 114.258 114.258 119.269 -5.011 RESID 80 (F): HA 4.452 4.452 4.320 0.132 RESID 80 (F): C 178.586 178.586 177.024 1.562 RESID 80 (F): CA 61.656 61.656 60.888 0.768 RESID 80 (F): CB 37.694 37.694 39.134 -1.440 RESID 80 (F): H 7.306 7.306 9.133 -1.827 RESID 81 (S): N 116.865 116.865 115.759 1.106 RESID 81 (S): CA 61.824 61.824 62.240 -0.416 RESID 81 (S): H 7.733 7.733 7.922 -0.189 RESID 82 (Y): N 121.932 121.932 122.005 -0.073 RESID 82 (Y): HA 4.133 4.133 4.164 -0.031 RESID 82 (Y): C 177.701 177.701 177.549 0.152 RESID 82 (Y): CA 60.027 60.027 62.043 -2.016 RESID 82 (Y): CB 34.104 34.104 38.343 -4.239 RESID 82 (Y): H 8.151 8.151 7.588 0.563 RESID 83 (W): N 120.817 120.817 119.739 1.078 RESID 83 (W): HA 4.436 4.436 4.266 0.170 RESID 83 (W): CA 63.975 63.975 60.693 3.282 RESID 83 (W): CB 28.557 28.557 29.394 -0.837 RESID 83 (W): H 8.645 8.645 8.068 0.577 RESID 84 (N): HA 4.230 4.230 4.378 -0.148 RESID 84 (N): C 176.140 176.140 177.879 -1.739 RESID 84 (N): CA 56.683 56.683 56.192 0.491 RESID 84 (N): CB 39.116 39.116 37.676 1.440 RESID 85 (L): N 121.884 121.884 121.988 -0.104 RESID 85 (L): HA 4.054 4.054 4.135 -0.081 RESID 85 (L): C 178.369 178.369 178.344 0.025 RESID 85 (L): CA 58.228 58.228 57.788 0.440 RESID 85 (L): CB 41.576 41.576 41.911 -0.335 RESID 85 (L): H 7.751 7.751 8.090 -0.339 RESID 86 (I): N 116.825 116.825 119.236 -2.411 RESID 86 (I): HA 3.462 3.462 3.567 -0.105 RESID 86 (I): C 176.809 176.809 177.857 -1.048 RESID 86 (I): CA 61.345 61.345 65.528 -4.183 RESID 86 (I): CB 34.099 34.099 37.669 -3.570 RESID 86 (I): H 7.952 7.952 8.594 -0.642 RESID 87 (K): N 121.846 121.846 119.686 2.160 RESID 87 (K): HA 3.231 3.231 3.623 -0.392 RESID 87 (K): C 177.221 177.221 178.085 -0.864 RESID 87 (K): CA 60.033 60.033 59.867 0.167 RESID 87 (K): CB 31.005 31.005 31.923 -0.918 RESID 87 (K): H 7.876 7.876 7.840 0.036 RESID 88 (E): N 116.331 116.331 118.915 -2.584 RESID 88 (E): HA 3.861 3.861 4.518 -0.657 RESID 88 (E): C 178.810 178.810 178.771 0.039 RESID 88 (E): CA 58.949 58.949 58.112 0.837 RESID 88 (E): CB 29.221 29.221 28.578 0.643 RESID 88 (E): H 7.679 7.679 7.620 0.059 RESID 89 (L): N 118.090 118.090 120.575 -2.485 RESID 89 (L): HA 3.909 3.909 4.012 -0.103 RESID 89 (L): CA 57.688 57.688 57.888 -0.200 RESID 89 (L): CB 41.436 41.436 41.904 -0.468 RESID 89 (L): H 7.441 7.441 7.988 -0.547 RESID 90 (I): HA 3.344 3.344 3.680 -0.336 RESID 90 (I): CA 65.082 65.082 64.611 0.471 RESID 90 (I): CB 37.556 37.556 38.045 -0.489 RESID 91 (D): HA 3.894 3.894 4.481 -0.587 RESID 91 (D): CA 57.678 57.678 55.095 2.583 RESID 91 (D): CB 40.546 40.546 39.952 0.594 RESID 92 (K): N 119.422 119.422 119.315 0.107 RESID 92 (K): CA 54.600 54.600 57.890 -3.290 RESID 92 (K): CB 32.014 32.014 32.475 -0.461 RESID 92 (K): H 7.903 7.903 7.817 0.086 RESID 93 (K): HA 4.541 4.541 3.898 0.643 RESID 93 (K): CA 55.202 55.202 59.219 -4.017 RESID 93 (K): CB 31.758 31.758 30.993 0.765 RESID 94 (E): N 115.922 115.922 122.728 -6.806 RESID 94 (E): HA 4.283 4.283 4.267 0.016 RESID 94 (E): C 175.613 175.613 176.332 -0.719 RESID 94 (E): CA 56.296 56.296 55.701 0.595 RESID 94 (E): CB 29.415 29.415 28.904 0.511 RESID 94 (E): H 8.140 8.140 7.968 0.172 RESID 95 (V): N 121.304 121.304 120.639 0.665 RESID 95 (V): HA 3.773 3.773 4.144 -0.371 RESID 95 (V): CA 62.257 62.257 61.678 0.579 RESID 95 (V): CB 32.047 32.047 32.928 -0.881 RESID 95 (V): H 8.003 8.003 7.973 0.030 RESID 96 (N): H 7.518 7.518 8.550 -1.032 RESID 97 (P): HA 4.319 4.319 4.034 0.285 RESID 97 (P): C 179.088 179.088 178.325 0.763 RESID 97 (P): CA 64.963 64.963 65.516 -0.553 RESID 97 (P): CB 32.035 32.035 31.676 0.359 RESID 98 (Q): N 117.793 117.793 117.825 -0.032 RESID 98 (Q): HA 3.952 3.952 4.094 -0.142 RESID 98 (Q): C 179.272 179.272 178.163 1.109 RESID 98 (Q): CA 55.691 55.691 58.938 -3.247 RESID 98 (Q): CB 28.378 28.378 28.177 0.201 RESID 98 (Q): H 8.351 8.351 8.602 -0.251 RESID 99 (V): N 121.247 121.247 119.056 2.191 RESID 99 (V): HA 3.440 3.440 3.749 -0.309 RESID 99 (V): CA 67.776 67.776 66.218 1.558 RESID 99 (V): CB 31.574 31.574 31.372 0.202 RESID 99 (V): H 7.901 7.901 8.148 -0.247 RESID 101 (A): HA 4.218 4.218 4.050 0.168 RESID 101 (A): C 179.599 179.599 178.937 0.662 RESID 101 (A): CA 54.685 54.685 54.665 0.020 RESID 101 (A): CB 17.562 17.562 17.995 -0.433 RESID 102 (A): N 119.533 119.533 121.207 -1.674 RESID 102 (A): HA 4.005 4.005 4.344 -0.339 RESID 102 (A): C 180.970 180.970 179.547 1.423 RESID 102 (A): CA 55.013 55.013 54.435 0.578 RESID 102 (A): CB 17.422 17.422 18.235 -0.813 RESID 102 (A): H 7.559 7.559 7.920 -0.361 RESID 103 (V): N 122.669 122.669 118.455 4.214 RESID 103 (V): HA 4.087 4.087 3.723 0.364 RESID 103 (V): C 175.666 175.666 176.673 -1.007 RESID 103 (V): CA 61.850 61.850 64.422 -2.572 RESID 103 (V): CB 32.576 32.576 30.979 1.597 RESID 103 (V): H 8.851 8.851 7.733 1.118 RESID 104 (A): N 128.048 128.048 121.026 7.022 RESID 104 (A): HA 4.288 4.288 4.091 0.197 RESID 104 (A): C 177.344 177.344 178.110 -0.766 RESID 104 (A): CA 52.194 52.194 53.731 -1.537 RESID 104 (A): CB 19.021 19.021 18.891 0.130 RESID 104 (A): H 8.374 8.374 7.529 0.845 RESID 105 (Q): N 120.285 120.285 116.929 3.356 RESID 105 (Q): HA 4.281 4.281 4.192 0.089 RESID 105 (Q): CA 55.656 55.656 56.237 -0.581 RESID 105 (Q): CB 32.581 32.581 28.643 3.938 RESID 105 (Q): H 8.374 8.374 7.955 0.419 RESID 106 (T): HA 4.293 4.293 4.125 0.168 RESID 106 (T): C 174.384 174.384 174.955 -0.571 RESID 106 (T): CA 61.663 61.663 62.989 -1.326 RESID 106 (T): CB 69.458 69.458 69.077 0.381 RESID 107 (E): N 122.744 122.744 121.028 1.716 RESID 107 (E): HA 4.241 4.241 4.379 -0.138 RESID 107 (E): C 176.331 176.331 175.250 1.081 RESID 107 (E): CA 56.621 56.621 56.144 0.477 RESID 107 (E): CB 30.004 30.004 30.240 -0.236 RESID 107 (E): H 8.415 8.415 8.032 0.383 RESID 108 (E): N 121.993 121.993 119.981 2.012 RESID 108 (E): HA 4.184 4.184 4.523 -0.339 RESID 108 (E): C 176.404 176.404 177.925 -1.521 RESID 108 (E): CA 56.721 56.721 55.735 0.986 RESID 108 (E): CB 29.770 29.770 30.693 -0.923 RESID 108 (E): H 8.334 8.334 8.635 -0.301 RESID 109 (I): N 122.204 122.204 120.549 1.655 RESID 109 (I): HA 4.052 4.052 3.898 0.154 RESID 109 (I): C 176.261 176.261 175.620 0.641 RESID 109 (I): CA 61.245 61.245 63.465 -2.220 RESID 109 (I): CB 38.157 38.157 37.586 0.571 RESID 109 (I): H 8.068 8.068 8.844 -0.776 RESID 110 (L): N 125.608 125.608 118.300 7.308 RESID 110 (L): HA 4.295 4.295 4.444 -0.149 RESID 110 (L): C 177.275 177.275 177.640 -0.365 RESID 110 (L): CA 55.103 55.103 54.601 0.502 RESID 110 (L): CB 41.929 41.929 41.442 0.487 RESID 110 (L): H 8.187 8.187 7.396 0.791 RESID 111 (K): N 122.154 122.154 120.222 1.932 RESID 111 (K): HA 4.278 4.278 4.234 0.044 RESID 111 (K): C 176.606 176.606 177.108 -0.502 RESID 111 (K): CA 56.125 56.125 58.255 -2.130 RESID 111 (K): CB 32.423 32.423 32.372 0.051 RESID 111 (K): H 8.206 8.206 8.030 0.176 RESID 112 (S): N 116.381 116.381 113.936 2.445 RESID 112 (S): HA 4.395 4.395 4.251 0.144 RESID 112 (S): C 175.168 175.168 176.211 -1.043 RESID 112 (S): CA 58.456 58.456 60.776 -2.320 RESID 112 (S): CB 63.495 63.495 62.998 0.496 RESID 112 (S): H 8.217 8.217 8.144 0.073 RESID 113 (N): N 119.799 119.799 118.959 0.840 RESID 113 (N): HA 4.699 4.699 4.578 0.121 RESID 113 (N): C 175.552 175.552 175.627 -0.075 RESID 113 (N): CA 53.592 53.592 55.035 -1.443 RESID 113 (N): CB 38.772 38.772 39.118 -0.346 RESID 113 (N): H 7.950 7.950 8.015 -0.065 RESID 114 (S): N 115.430 115.430 110.159 5.271 RESID 114 (S): HA 4.382 4.382 4.648 -0.266 RESID 114 (S): C 174.558 174.558 173.327 1.231 RESID 114 (S): CA 58.919 58.919 57.095 1.824 RESID 114 (S): CB 63.494 63.494 64.364 -0.870 RESID 114 (S): H 7.970 7.970 7.534 0.436 RESID 115 (Q): N 121.973 121.973 120.034 1.939 RESID 115 (Q): HA 4.347 4.347 4.129 0.218 RESID 115 (Q): C 176.246 176.246 175.924 0.322 RESID 115 (Q): CA 56.036 56.036 58.711 -2.675 RESID 115 (Q): CB 29.196 29.196 29.329 -0.133 RESID 115 (Q): H 8.382 8.382 8.852 -0.470 RESID 116 (T): N 114.701 114.701 105.664 9.037 RESID 116 (T): HA 4.238 4.238 4.513 -0.275 RESID 116 (T): C 174.276 174.276 173.622 0.654 RESID 116 (T): CA 62.221 62.221 60.160 2.061 RESID 116 (T): CB 69.405 69.405 71.671 -2.266 RESID 116 (T): H 8.070 8.070 7.378 0.692 RESID 117 (D): N 122.566 122.566 120.764 1.802 RESID 117 (D): HA 4.575 4.575 4.430 0.145 RESID 117 (D): C 176.241 176.241 177.836 -1.595 RESID 117 (D): CA 54.286 54.286 56.975 -2.689 RESID 117 (D): CB 40.609 40.609 40.578 0.031 RESID 117 (D): H 8.288 8.288 8.711 -0.423 RESID 118 (L): N 122.118 122.118 119.462 2.656 RESID 118 (L): HA 4.163 4.163 4.159 0.004 RESID 118 (L): C 177.637 177.637 176.405 1.232 RESID 118 (L): CA 55.475 55.475 55.802 -0.327 RESID 118 (L): CB 41.964 41.964 42.661 -0.697 RESID 118 (L): H 8.088 8.088 7.596 0.492 RESID 119 (E): N 119.527 119.527 116.644 2.883 RESID 119 (E): HA 4.086 4.086 3.902 0.184 RESID 119 (E): C 176.265 176.265 174.483 1.782 RESID 119 (E): CA 56.569 56.569 57.146 -0.577 RESID 119 (E): CB 29.486 29.486 29.498 -0.012 RESID 119 (E): H 8.134 8.134 7.724 0.410 RESID 120 (H): N 118.076 118.076 122.631 -4.555 RESID 120 (H): HA 4.485 4.485 4.624 -0.139 RESID 120 (H): CA 55.422 55.422 55.281 0.142 RESID 120 (H): CB 28.628 28.628 31.770 -3.142 RESID 120 (H): H 8.134 8.134 8.377 -0.243 RESID 121 (H): N 119.323 119.323 121.621 -2.298 RESID 121 (H): HA 4.242 4.242 4.711 -0.469 RESID 121 (H): CA 56.732 56.732 55.394 1.338 RESID 121 (H): H 8.372 8.372 8.254 0.118 RESID 122 (H): N 126.032 126.032 121.159 4.873 RESID 122 (H): CA 57.036 57.036 55.120 1.916 RESID 122 (H): CB 29.923 29.923 31.439 -1.516 RESID 122 (H): H 7.900 7.900 8.469 -0.569 RESID 123 (H): N 121.012 121.012 120.344 0.668 RESID 123 (H): HA 4.595 4.595 4.604 -0.009 RESID 123 (H): CA 55.372 55.372 55.262 0.110 RESID 123 (H): CB 29.165 29.165 30.677 -1.512 RESID 123 (H): H 8.595 8.595 8.395 0.200 RESID 124 (H): N 120.343 120.343 120.163 0.180 RESID 124 (H): CA 57.380 57.380 55.545 1.835 RESID 124 (H): CB 35.491 35.491 31.166 4.325 RESID 124 (H): H 8.558 8.558 8.385 0.173 N HA C CA CB H RESID 4 (E): -0.479 ----- -3.248 0.788 0.071 -0.296 RESID 5 (L): -7.148 -0.233 0.190 0.005 -0.846 0.649 RESID 6 (S): -4.840 0.009 1.692 -1.611 0.733 -0.213 RESID 7 (Q): -1.822 -0.113 ----- 0.277 ----- 0.405 RESID 8 (H): ----- ----- 1.409 ----- ----- ----- RESID 9 (E): 0.901 -0.189 -0.708 -1.467 -0.639 -0.150 RESID 10 (R): 0.810 0.123 -0.036 -0.464 -1.156 1.232 RESID 11 (Y): 0.381 0.132 -0.851 -0.291 -0.167 -0.982 RESID 12 (V): 0.883 -0.394 -0.992 0.491 -0.463 0.537 RESID 13 (E): 1.293 0.308 -3.640 -3.179 -1.012 0.784 RESID 14 (Q): -0.763 -0.357 ----- -3.971 1.311 -0.998 RESID 15 (L): ----- 0.159 ----- 0.833 -0.025 ----- RESID 16 (K): ----- -0.130 -1.657 0.834 0.116 ----- RESID 17 (Q): -0.846 -0.072 ----- -0.325 -0.753 0.420 RESID 18 (A): ----- -0.175 -0.934 -0.038 -0.463 ----- RESID 19 (L): -1.658 0.050 -3.950 0.331 -0.655 0.117 RESID 20 (K): -1.048 ----- -1.024 1.051 ----- 0.713 RESID 21 (T): 2.752 0.051 -0.456 0.024 -0.301 0.388 RESID 22 (R): -0.925 0.063 -0.643 -1.320 -0.264 -0.751 RESID 23 (G): 1.949 ----- -0.015 0.842 ----- 0.232 RESID 24 (V): -0.747 -0.116 0.377 0.914 -0.693 0.245 RESID 25 (K): 4.419 -0.365 0.606 0.367 -1.603 0.246 RESID 26 (V): -0.034 -0.237 -0.844 0.099 1.265 -0.722 RESID 27 (K): 1.368 -0.473 ----- 0.437 -2.114 0.797 RESID 28 (Y): ----- ----- ----- -5.368 -0.025 ----- RESID 29 (A): 0.176 -0.337 0.568 0.303 0.575 -0.114 RESID 30 (D): -2.172 -0.040 0.026 -0.575 -0.689 -1.538 RESID 31 (L): 2.971 -0.727 ----- -1.230 -1.283 -0.046 RESID 32 (L): ----- -0.348 -0.284 -0.021 -0.564 ----- RESID 33 (K): -0.833 0.044 1.426 0.010 -0.890 -0.760 RESID 34 (F): 2.256 ----- ----- -1.532 ----- -0.929 RESID 35 (F): ----- -0.313 -0.791 -0.203 -1.854 ----- RESID 36 (D): -0.024 ----- -1.901 0.809 -0.714 0.364 RESID 37 (F): 3.651 ----- 0.942 0.713 -0.477 -0.467 RESID 38 (V): 8.203 -0.540 -1.308 1.978 -1.047 0.934 RESID 39 (K): -1.201 -0.403 -2.068 -0.079 -0.610 -0.661 RESID 40 (D): -1.350 -0.188 ----- 0.139 0.184 0.102 RESID 41 (T): 1.656 ----- -0.642 ----- ----- -0.610 RESID 42 (C): -2.021 ----- ----- -2.691 2.295 -1.253 RESID 43 (P): ----- -0.439 -1.604 0.773 -1.316 ----- RESID 44 (W): -5.813 -0.234 1.125 3.153 -1.109 -1.485 RESID 45 (F): 5.402 -0.126 ----- 4.834 -2.227 -0.316 RESID 46 (P): ----- -0.261 -0.258 0.607 -1.222 ----- RESID 47 (Q): -3.825 0.071 0.411 0.033 0.707 -1.446 RESID 48 (E): 0.272 -0.181 2.544 2.329 -1.695 0.355 RESID 49 (G): -3.189 ----- -2.340 1.540 ----- -0.243 RESID 50 (T): 0.002 -0.641 ----- 1.958 -0.655 -0.051 RESID 51 (I): ----- -0.159 -2.128 -2.255 -3.305 ----- RESID 52 (D): -3.501 -0.042 0.536 -1.377 0.574 -0.451 RESID 53 (I): -2.862 0.143 -0.098 -0.387 -1.158 0.300 RESID 54 (K): 3.235 -0.117 1.348 0.789 -0.014 -0.335 RESID 55 (R): 0.278 0.334 0.639 0.259 7.524 0.655 RESID 56 (W): 0.016 0.480 2.358 0.533 1.004 0.706 RESID 57 (R): 2.317 0.795 -0.254 0.622 -0.367 1.746 RESID 58 (R): 1.790 0.201 0.717 0.141 -0.358 0.072 RESID 59 (V): 3.080 -0.258 -0.793 0.644 -0.868 0.312 RESID 60 (G): -1.449 ----- 0.373 -1.179 ----- -0.699 RESID 61 (D): -0.016 -0.305 -0.182 0.139 -0.731 -0.269 RESID 62 (C): 1.341 ----- 0.328 -1.011 -0.721 0.130 RESID 63 (F): 0.451 -0.106 -0.267 -4.482 -1.857 -0.167 RESID 64 (Q): -0.711 -0.006 -0.485 -0.365 -0.279 -0.474 RESID 65 (D): -0.223 0.152 ----- 0.339 0.462 0.089 RESID 66 (Y): ----- 0.259 -0.148 -1.068 -0.615 ----- RESID 67 (Y): 2.176 -0.155 1.170 -0.416 0.417 0.364 RESID 68 (N): 2.808 -0.178 -1.175 -0.071 -0.955 0.221 RESID 69 (T): 1.806 -0.283 -0.197 0.620 1.101 0.210 RESID 70 (F): -1.852 -0.163 1.190 0.747 0.848 0.454 RESID 71 (G): 0.980 ----- ----- -0.668 ----- 0.658 RESID 72 (P): ----- 0.040 1.143 1.060 -1.356 ----- RESID 73 (E): -6.037 -0.018 -0.114 0.318 -1.237 -0.017 RESID 74 (K): -2.839 0.129 0.098 -1.921 1.638 -0.712 RESID 75 (V): -1.510 0.435 ----- -3.746 2.457 -0.350 RESID 76 (P): ----- 0.049 0.921 -1.015 -0.450 ----- RESID 77 (V): -5.832 -0.139 ----- 0.644 -0.002 0.063 RESID 78 (T): -2.203 -0.250 -0.223 -2.277 -0.135 -0.926 RESID 79 (A): -0.080 -0.305 0.086 0.472 -0.823 0.164 RESID 80 (F): -5.011 0.132 1.562 0.768 -1.440 -1.827 RESID 81 (S): 1.106 ----- ----- -0.416 ----- -0.189 RESID 82 (Y): -0.073 -0.031 0.152 -2.016 -4.239 0.563 RESID 83 (W): 1.078 0.170 ----- 3.282 -0.837 0.577 RESID 84 (N): ----- -0.148 -1.739 0.491 1.440 ----- RESID 85 (L): -0.104 -0.081 0.025 0.440 -0.335 -0.339 RESID 86 (I): -2.411 -0.105 -1.048 -4.183 -3.570 -0.642 RESID 87 (K): 2.160 -0.392 -0.864 0.167 -0.918 0.036 RESID 88 (E): -2.584 -0.657 0.039 0.837 0.643 0.059 RESID 89 (L): -2.485 -0.103 ----- -0.200 -0.468 -0.547 RESID 90 (I): ----- -0.336 ----- 0.471 -0.489 ----- RESID 91 (D): ----- -0.587 ----- 2.583 0.594 ----- RESID 92 (K): 0.107 ----- ----- -3.290 -0.461 0.086 RESID 93 (K): ----- 0.643 ----- -4.017 0.765 ----- RESID 94 (E): -6.806 0.016 -0.719 0.595 0.511 0.172 RESID 95 (V): 0.665 -0.371 ----- 0.579 -0.881 0.030 RESID 96 (N): ----- ----- ----- ----- ----- -1.032 RESID 97 (P): ----- 0.285 0.763 -0.553 0.359 ----- RESID 98 (Q): -0.032 -0.142 1.109 -3.247 0.201 -0.251 RESID 99 (V): 2.191 -0.309 ----- 1.558 0.202 -0.247 RESID 101 (A): ----- 0.168 0.662 0.020 -0.433 ----- RESID 102 (A): -1.674 -0.339 1.423 0.578 -0.813 -0.361 RESID 103 (V): 4.214 0.364 -1.007 -2.572 1.597 1.118 RESID 104 (A): 7.022 0.197 -0.766 -1.537 0.130 0.845 RESID 105 (Q): 3.356 0.089 ----- -0.581 3.938 0.419 RESID 106 (T): ----- 0.168 -0.571 -1.326 0.381 ----- RESID 107 (E): 1.716 -0.138 1.081 0.477 -0.236 0.383 RESID 108 (E): 2.012 -0.339 -1.521 0.986 -0.923 -0.301 RESID 109 (I): 1.655 0.154 0.641 -2.220 0.571 -0.776 RESID 110 (L): 7.308 -0.149 -0.365 0.502 0.487 0.791 RESID 111 (K): 1.932 0.044 -0.502 -2.130 0.051 0.176 RESID 112 (S): 2.445 0.144 -1.043 -2.320 0.496 0.073 RESID 113 (N): 0.840 0.121 -0.075 -1.443 -0.346 -0.065 RESID 114 (S): 5.271 -0.266 1.231 1.824 -0.870 0.436 RESID 115 (Q): 1.939 0.218 0.322 -2.675 -0.133 -0.470 RESID 116 (T): 9.037 -0.275 0.654 2.061 -2.266 0.692 RESID 117 (D): 1.802 0.145 -1.595 -2.689 0.031 -0.423 RESID 118 (L): 2.656 0.004 1.232 -0.327 -0.697 0.492 RESID 119 (E): 2.883 0.184 1.782 -0.577 -0.012 0.410 RESID 120 (H): -4.555 -0.139 ----- 0.142 -3.142 -0.243 RESID 121 (H): -2.298 -0.469 ----- 1.338 ----- 0.118 RESID 122 (H): 4.873 ----- ----- 1.916 -1.516 -0.569 RESID 123 (H): 0.668 -0.009 ----- 0.110 -1.512 0.200 RESID 124 (H): 0.180 ----- ----- 1.835 4.325 0.173 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 100 Average Difference: -0.324 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 107 Average Difference: 0.075 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 89 Average Difference: 0.141 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.681 ppm Count: 118 Average Difference: 0.228 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 108 Average Difference: 0.271 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 101 Average Difference: 0.034 +/- 0.631 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.647 1.581 RESID 3 (Q): HA 3.896 3.896 4.109 -0.213 RESID 3 (Q): C 178.672 178.672 178.240 0.432 RESID 3 (Q): CA 58.794 58.794 58.113 0.681 RESID 3 (Q): H 9.310 9.310 8.590 0.720 RESID 4 (E): N 119.529 119.529 120.032 -0.503 RESID 4 (E): C 175.504 175.504 178.627 -3.123 RESID 4 (E): CA 59.561 59.561 58.193 1.368 RESID 4 (E): CB 28.876 28.876 28.852 0.024 RESID 4 (E): H 8.489 8.489 8.668 -0.179 RESID 5 (L): N 114.832 114.832 122.091 -7.259 RESID 5 (L): HA 3.716 3.716 3.931 -0.215 RESID 5 (L): C 178.276 178.276 177.999 0.277 RESID 5 (L): CA 57.813 57.813 57.798 0.015 RESID 5 (L): CB 40.844 40.844 41.554 -0.710 RESID 5 (L): H 8.210 8.210 8.212 -0.002 RESID 6 (S): N 109.726 109.726 113.804 -4.078 RESID 6 (S): HA 4.127 4.127 4.063 0.064 RESID 6 (S): C 178.508 178.508 176.960 1.548 RESID 6 (S): CA 60.401 60.401 62.085 -1.684 RESID 6 (S): CB 63.535 63.535 62.867 0.668 RESID 6 (S): H 8.247 8.247 7.815 0.432 RESID 7 (Q): N 117.203 117.203 120.251 -3.048 RESID 7 (Q): HA 4.026 4.026 4.020 0.006 RESID 7 (Q): CA 58.474 58.474 58.770 -0.296 RESID 7 (Q): H 8.719 8.719 8.625 0.094 RESID 8 (H): C 178.622 178.622 177.546 1.076 RESID 9 (E): N 120.357 120.357 118.100 2.257 RESID 9 (E): HA 3.969 3.969 4.091 -0.122 RESID 9 (E): C 178.408 178.408 179.316 -0.908 RESID 9 (E): CA 58.244 58.244 59.506 -1.262 RESID 9 (E): CB 29.013 29.013 29.183 -0.170 RESID 9 (E): H 7.701 7.701 7.926 -0.225 RESID 10 (R): N 118.791 118.791 118.963 -0.172 RESID 10 (R): HA 4.124 4.124 4.003 0.121 RESID 10 (R): C 178.599 178.599 178.568 0.031 RESID 10 (R): CA 58.633 58.633 59.260 -0.627 RESID 10 (R): CB 29.005 29.005 30.122 -1.117 RESID 10 (R): H 8.910 8.910 7.592 1.318 RESID 11 (Y): N 121.239 121.239 121.772 -0.533 RESID 11 (Y): HA 4.186 4.186 4.063 0.123 RESID 11 (Y): C 176.644 176.644 177.859 -1.215 RESID 11 (Y): CA 61.311 61.311 61.841 -0.530 RESID 11 (Y): CB 37.956 37.956 38.135 -0.179 RESID 11 (Y): H 7.562 7.562 8.386 -0.824 RESID 12 (V): N 119.249 119.249 118.997 0.252 RESID 12 (V): HA 3.119 3.119 3.525 -0.406 RESID 12 (V): C 177.275 177.275 178.312 -1.037 RESID 12 (V): CA 66.925 66.925 66.546 0.379 RESID 12 (V): CB 30.981 30.981 31.467 -0.486 RESID 12 (V): H 8.087 8.087 7.543 0.544 RESID 13 (E): N 119.569 119.569 117.849 1.720 RESID 13 (E): HA 4.213 4.213 3.964 0.249 RESID 13 (E): C 175.207 175.207 178.944 -3.737 RESID 13 (E): CA 55.971 55.971 58.726 -2.755 RESID 13 (E): CB 28.439 28.439 29.343 -0.904 RESID 13 (E): H 8.312 8.312 7.516 0.796 RESID 14 (Q): N 119.375 119.375 120.462 -1.087 RESID 14 (Q): HA 3.657 3.657 4.008 -0.351 RESID 14 (Q): CA 54.294 54.294 58.293 -3.999 RESID 14 (Q): CB 29.681 29.681 28.230 1.451 RESID 14 (Q): H 7.690 7.690 8.746 -1.056 RESID 15 (L): HA 3.865 3.865 3.759 0.106 RESID 15 (L): CA 58.177 58.177 57.299 0.878 RESID 15 (L): CB 40.693 40.693 40.667 0.026 RESID 16 (K): HA 3.737 3.737 3.857 -0.120 RESID 16 (K): C 177.817 177.817 179.455 -1.638 RESID 16 (K): CA 60.352 60.352 59.519 0.833 RESID 16 (K): CB 32.106 32.106 32.011 0.095 RESID 17 (Q): N 117.498 117.498 118.596 -1.098 RESID 17 (Q): HA 3.864 3.864 3.981 -0.117 RESID 17 (Q): CA 58.307 58.307 58.436 -0.129 RESID 17 (Q): CB 27.788 27.788 28.602 -0.814 RESID 17 (Q): H 7.862 7.862 7.726 0.136 RESID 18 (A): HA 3.793 3.793 3.979 -0.186 RESID 18 (A): C 179.147 179.147 180.078 -0.931 RESID 18 (A): CA 54.792 54.792 54.808 -0.016 RESID 18 (A): CB 17.693 17.693 18.166 -0.473 RESID 19 (L): N 117.278 117.278 118.868 -1.590 RESID 19 (L): HA 3.784 3.784 3.742 0.042 RESID 19 (L): C 174.935 174.935 178.863 -3.928 RESID 19 (L): CA 57.731 57.731 57.352 0.379 RESID 19 (L): CB 40.703 40.703 41.392 -0.689 RESID 19 (L): H 8.168 8.168 7.829 0.339 RESID 20 (K): N 118.025 118.025 119.093 -1.068 RESID 20 (K): C 177.982 177.982 178.988 -1.006 RESID 20 (K): CA 60.439 60.439 59.403 1.036 RESID 20 (K): H 8.345 8.345 7.643 0.702 RESID 21 (T): N 116.345 116.345 113.757 2.588 RESID 21 (T): HA 4.126 4.126 4.057 0.069 RESID 21 (T): C 175.469 175.469 175.917 -0.448 RESID 21 (T): CA 64.643 64.643 64.700 -0.057 RESID 21 (T): CB 68.652 68.652 68.919 -0.267 RESID 21 (T): H 7.896 7.896 7.624 0.272 RESID 22 (R): N 118.792 118.792 119.298 -0.506 RESID 22 (R): HA 4.375 4.375 4.210 0.165 RESID 22 (R): C 176.364 176.364 176.599 -0.235 RESID 22 (R): CA 54.157 54.157 55.506 -1.349 RESID 22 (R): CB 29.453 29.453 29.685 -0.232 RESID 22 (R): H 7.317 7.317 8.032 -0.715 RESID 23 (G): N 108.428 108.428 107.139 1.289 RESID 23 (G): C 174.154 174.154 174.098 0.056 RESID 23 (G): CA 45.953 45.953 45.433 0.520 RESID 23 (G): H 7.881 7.881 7.713 0.168 RESID 24 (V): N 117.319 117.319 116.978 0.341 RESID 24 (V): HA 4.036 4.036 4.054 -0.018 RESID 24 (V): C 175.601 175.601 174.996 0.605 RESID 24 (V): CA 61.635 61.635 60.799 0.836 RESID 24 (V): CB 32.589 32.589 32.997 -0.408 RESID 24 (V): H 7.431 7.431 7.039 0.392 RESID 25 (K): N 127.424 127.424 123.974 3.450 RESID 25 (K): HA 4.336 4.336 4.497 -0.161 RESID 25 (K): C 175.550 175.550 174.798 0.752 RESID 25 (K): CA 55.811 55.811 55.605 0.206 RESID 25 (K): CB 32.269 32.269 33.918 -1.649 RESID 25 (K): H 8.665 8.665 8.371 0.294 RESID 26 (V): N 120.764 120.764 119.777 0.987 RESID 26 (V): HA 4.140 4.140 4.314 -0.174 RESID 26 (V): C 174.206 174.206 175.218 -1.012 RESID 26 (V): CA 60.316 60.316 60.603 -0.287 RESID 26 (V): CB 33.920 33.920 32.273 1.647 RESID 26 (V): H 7.545 7.545 8.289 -0.744 RESID 27 (K): N 125.707 125.707 127.424 -1.717 RESID 27 (K): HA 4.115 4.115 4.444 -0.329 RESID 27 (K): CA 55.211 55.211 54.427 0.784 RESID 27 (K): CB 31.930 31.930 35.436 -3.506 RESID 27 (K): H 8.608 8.608 7.937 0.671 RESID 28 (Y): CA 56.418 56.418 62.357 -5.939 RESID 28 (Y): CB 37.036 37.036 37.549 -0.513 RESID 29 (A): N 120.712 120.712 120.661 0.051 RESID 29 (A): HA 3.712 3.712 4.046 -0.334 RESID 29 (A): C 180.210 180.210 179.662 0.548 RESID 29 (A): CA 54.911 54.911 54.588 0.323 RESID 29 (A): CB 18.034 18.034 17.483 0.551 RESID 29 (A): H 8.326 8.326 8.380 -0.054 RESID 30 (D): N 117.166 117.166 119.374 -2.208 RESID 30 (D): HA 4.379 4.379 4.398 -0.019 RESID 30 (D): C 178.427 178.427 178.323 0.104 RESID 30 (D): CA 56.459 56.459 57.121 -0.662 RESID 30 (D): CB 39.962 39.962 40.502 -0.540 RESID 30 (D): H 6.913 6.913 8.561 -1.648 RESID 31 (L): N 123.105 123.105 120.194 2.911 RESID 31 (L): HA 3.491 3.491 4.145 -0.654 RESID 31 (L): CA 56.841 56.841 58.070 -1.229 RESID 31 (L): CB 40.888 40.888 42.078 -1.190 RESID 31 (L): H 7.543 7.543 7.515 0.028 RESID 32 (L): HA 3.611 3.611 3.984 -0.373 RESID 32 (L): C 179.120 179.120 179.712 -0.592 RESID 32 (L): CA 58.103 58.103 57.973 0.130 RESID 32 (L): CB 40.594 40.594 41.208 -0.614 RESID 33 (K): N 118.074 118.074 118.870 -0.796 RESID 33 (K): HA 4.202 4.202 3.841 0.361 RESID 33 (K): C 180.044 180.044 179.090 0.954 RESID 33 (K): CA 59.081 59.081 59.421 -0.340 RESID 33 (K): CB 31.735 31.735 32.393 -0.658 RESID 33 (K): H 7.189 7.189 8.106 -0.917 RESID 34 (F): N 122.977 122.977 119.562 3.415 RESID 34 (F): CA 60.402 60.402 61.345 -0.943 RESID 34 (F): H 7.768 7.768 8.844 -1.076 RESID 35 (F): HA 3.800 3.800 4.080 -0.280 RESID 35 (F): C 176.355 176.355 177.314 -0.959 RESID 35 (F): CA 61.813 61.813 62.267 -0.454 RESID 35 (F): CB 37.164 37.164 38.958 -1.794 RESID 36 (D): N 119.969 119.969 118.654 1.315 RESID 36 (D): C 177.087 177.087 179.049 -1.962 RESID 36 (D): CA 58.278 58.278 57.497 0.781 RESID 36 (D): CB 39.578 39.578 40.471 -0.893 RESID 36 (D): H 8.338 8.338 8.063 0.275 RESID 37 (F): N 122.901 122.901 119.817 3.084 RESID 37 (F): C 178.788 178.788 177.643 1.145 RESID 37 (F): CA 61.416 61.416 60.356 1.060 RESID 37 (F): CB 38.369 38.369 38.532 -0.163 RESID 37 (F): H 7.860 7.860 7.848 0.012 RESID 38 (V): N 122.329 122.329 115.012 7.317 RESID 38 (V): HA 3.100 3.100 3.725 -0.625 RESID 38 (V): C 176.147 176.147 177.941 -1.794 RESID 38 (V): CA 67.153 67.153 65.861 1.292 RESID 38 (V): CB 30.625 30.625 31.789 -1.164 RESID 38 (V): H 8.451 8.451 8.788 -0.337 RESID 39 (K): N 118.837 118.837 120.348 -1.511 RESID 39 (K): HA 3.473 3.473 3.960 -0.487 RESID 39 (K): C 176.361 176.361 179.201 -2.840 RESID 39 (K): CA 59.519 59.519 59.263 0.256 RESID 39 (K): CB 31.628 31.628 31.938 -0.310 RESID 39 (K): H 7.581 7.581 7.882 -0.301 RESID 40 (D): N 116.210 116.210 119.954 -3.744 RESID 40 (D): HA 4.261 4.261 4.473 -0.212 RESID 40 (D): CA 56.580 56.580 57.108 -0.528 RESID 40 (D): CB 40.977 40.977 40.870 0.107 RESID 40 (D): H 8.052 8.052 8.199 -0.147 RESID 41 (T): N 109.215 109.215 107.445 1.770 RESID 41 (T): C 174.559 174.559 174.871 -0.312 RESID 41 (T): H 7.232 7.232 7.599 -0.367 RESID 42 (C): N 117.927 117.927 121.345 -3.418 RESID 42 (C): CA 55.865 55.865 59.913 -4.048 RESID 42 (C): CB 28.500 28.500 26.442 2.058 RESID 42 (C): H 7.197 7.197 8.488 -1.291 RESID 43 (P): HA 3.987 3.987 4.383 -0.396 RESID 43 (P): C 176.688 176.688 176.185 0.503 RESID 43 (P): CA 65.206 65.206 63.940 1.266 RESID 43 (P): CB 30.767 30.767 32.149 -1.382 RESID 44 (W): N 113.805 113.805 118.406 -4.601 RESID 44 (W): HA 4.361 4.361 4.649 -0.288 RESID 44 (W): C 176.982 176.982 176.109 0.873 RESID 44 (W): CA 61.758 61.758 57.110 4.648 RESID 44 (W): CB 27.771 27.771 28.525 -0.754 RESID 44 (W): H 6.632 6.632 8.057 -1.425 RESID 45 (F): N 123.019 123.019 118.936 4.083 RESID 45 (F): HA 4.043 4.043 4.144 -0.101 RESID 45 (F): CA 62.990 62.990 57.698 5.292 RESID 45 (F): CB 35.109 35.109 37.585 -2.476 RESID 45 (F): H 7.302 7.302 7.683 -0.381 RESID 46 (P): HA 4.015 4.015 4.167 -0.152 RESID 46 (P): C 176.462 176.462 176.836 -0.374 RESID 46 (P): CA 64.582 64.582 63.944 0.638 RESID 46 (P): CB 30.254 30.254 31.479 -1.225 RESID 47 (Q): N 114.404 114.404 117.312 -2.908 RESID 47 (Q): HA 3.941 3.941 3.717 0.224 RESID 47 (Q): C 177.234 177.234 176.900 0.334 RESID 47 (Q): CA 58.328 58.328 58.202 0.126 RESID 47 (Q): CB 28.471 28.471 27.546 0.926 RESID 47 (Q): H 6.544 6.544 7.778 -1.234 RESID 48 (E): N 117.356 117.356 116.826 0.530 RESID 48 (E): HA 4.085 4.085 4.282 -0.197 RESID 48 (E): C 179.130 179.130 176.992 2.138 RESID 48 (E): CA 58.215 58.215 55.931 2.284 RESID 48 (E): CB 29.247 29.247 31.082 -1.835 RESID 48 (E): H 7.710 7.710 7.278 0.432 RESID 49 (G): N 105.456 105.456 108.580 -3.124 RESID 49 (G): C 171.006 171.006 174.192 -3.186 RESID 49 (G): CA 47.085 47.085 45.502 1.583 RESID 49 (G): H 7.296 7.296 7.616 -0.320 RESID 50 (T): N 114.015 114.015 113.937 0.078 RESID 50 (T): HA 4.248 4.248 4.535 -0.287 RESID 50 (T): CA 61.830 61.830 59.710 2.120 RESID 50 (T): CB 70.692 70.692 71.423 -0.731 RESID 50 (T): H 7.599 7.599 7.533 0.066 RESID 51 (I): HA 4.135 4.135 4.561 -0.426 RESID 51 (I): C 172.608 172.608 174.820 -2.212 RESID 51 (I): CA 59.075 59.075 61.608 -2.533 RESID 51 (I): CB 35.416 35.416 38.869 -3.453 RESID 52 (D): N 121.859 121.859 126.630 -4.771 RESID 52 (D): HA 4.625 4.625 4.884 -0.259 RESID 52 (D): C 175.770 175.770 175.436 0.334 RESID 52 (D): CA 51.634 51.634 52.938 -1.304 RESID 52 (D): CB 42.528 42.528 42.795 -0.267 RESID 52 (D): H 7.176 7.176 9.122 -1.946 RESID 53 (I): N 119.549 119.549 125.105 -5.556 RESID 53 (I): HA 4.150 4.150 4.279 -0.129 RESID 53 (I): C 176.961 176.961 177.597 -0.636 RESID 53 (I): CA 61.899 61.899 62.645 -0.746 RESID 53 (I): CB 37.700 37.700 38.482 -0.782 RESID 53 (I): H 8.777 8.777 8.738 0.039 RESID 54 (K): N 123.515 123.515 121.955 1.560 RESID 54 (K): HA 4.116 4.116 3.982 0.134 RESID 54 (K): C 180.448 180.448 179.082 1.366 RESID 54 (K): CA 59.934 59.934 59.789 0.145 RESID 54 (K): CB 31.875 31.875 32.243 -0.368 RESID 54 (K): H 8.106 8.106 8.149 -0.043 RESID 55 (R): N 120.371 120.371 117.599 2.772 RESID 55 (R): HA 4.422 4.422 4.005 0.417 RESID 55 (R): C 179.159 179.159 177.871 1.288 RESID 55 (R): CA 59.726 59.726 58.704 1.022 RESID 55 (R): CB 37.368 37.368 29.550 7.817 RESID 55 (R): H 9.183 9.183 8.863 0.320 RESID 56 (W): N 120.755 120.755 121.211 -0.456 RESID 56 (W): HA 4.747 4.747 3.813 0.934 RESID 56 (W): C 179.954 179.954 177.591 2.363 RESID 56 (W): CA 60.105 60.105 59.534 0.571 RESID 56 (W): CB 29.997 29.997 29.008 0.989 RESID 56 (W): H 8.927 8.927 7.692 1.235 RESID 57 (R): N 122.194 122.194 118.148 4.046 RESID 57 (R): HA 4.406 4.406 3.483 0.923 RESID 57 (R): C 178.101 178.101 178.599 -0.498 RESID 57 (R): CA 60.198 60.198 59.709 0.489 RESID 57 (R): CB 29.585 29.585 29.696 -0.111 RESID 57 (R): H 9.220 9.220 7.449 1.771 RESID 58 (R): N 120.674 120.674 119.199 1.475 RESID 58 (R): HA 4.186 4.186 3.960 0.226 RESID 58 (R): C 179.445 179.445 178.403 1.042 RESID 58 (R): CA 59.832 59.832 58.829 1.003 RESID 58 (R): CB 29.753 29.753 29.613 0.140 RESID 58 (R): H 7.605 7.605 7.383 0.222 RESID 59 (V): N 121.833 121.833 119.066 2.767 RESID 59 (V): HA 3.675 3.675 3.802 -0.127 RESID 59 (V): C 176.565 176.565 177.460 -0.895 RESID 59 (V): CA 65.920 65.920 65.432 0.488 RESID 59 (V): CB 30.785 30.785 31.012 -0.227 RESID 59 (V): H 7.819 7.819 7.627 0.192 RESID 60 (G): N 106.521 106.521 107.955 -1.434 RESID 60 (G): C 175.923 175.923 175.714 0.209 RESID 60 (G): CA 45.982 45.982 46.948 -0.966 RESID 60 (G): H 7.540 7.540 7.867 -0.327 RESID 61 (D): N 123.066 123.066 122.706 0.360 RESID 61 (D): HA 4.261 4.261 4.450 -0.189 RESID 61 (D): C 178.537 178.537 178.720 -0.183 RESID 61 (D): CA 56.907 56.907 57.006 -0.099 RESID 61 (D): CB 39.654 39.654 40.352 -0.698 RESID 61 (D): H 8.197 8.197 8.308 -0.111 RESID 62 (C): N 121.005 121.005 118.794 2.211 RESID 62 (C): C 177.083 177.083 177.388 -0.305 RESID 62 (C): CA 62.380 62.380 64.224 -1.844 RESID 62 (C): CB 26.011 26.011 27.674 -1.663 RESID 62 (C): H 7.858 7.858 7.887 -0.029 RESID 63 (F): N 119.362 119.362 119.388 -0.026 RESID 63 (F): HA 4.117 4.117 4.207 -0.090 RESID 63 (F): C 178.081 178.081 177.976 0.105 RESID 63 (F): CA 57.843 57.843 61.601 -3.758 RESID 63 (F): CB 36.605 36.605 38.337 -1.732 RESID 63 (F): H 8.530 8.530 8.546 -0.016 RESID 64 (Q): N 118.829 118.829 119.682 -0.853 RESID 64 (Q): HA 4.199 4.199 4.047 0.152 RESID 64 (Q): C 177.645 177.645 177.704 -0.059 RESID 64 (Q): CA 59.094 59.094 59.271 -0.177 RESID 64 (Q): CB 28.337 28.337 27.983 0.354 RESID 64 (Q): H 8.236 8.236 8.385 -0.149 RESID 65 (D): N 120.234 120.234 120.083 0.151 RESID 65 (D): HA 4.481 4.481 4.314 0.167 RESID 65 (D): CA 57.301 57.301 57.290 0.011 RESID 65 (D): CB 40.773 40.773 40.707 0.066 RESID 65 (D): H 8.257 8.257 7.757 0.500 RESID 66 (Y): HA 4.598 4.598 3.901 0.697 RESID 66 (Y): C 178.524 178.524 177.723 0.801 RESID 66 (Y): CA 60.355 60.355 61.228 -0.873 RESID 66 (Y): CB 37.796 37.796 38.200 -0.404 RESID 67 (Y): N 122.741 122.741 120.308 2.433 RESID 67 (Y): HA 4.044 4.044 4.262 -0.218 RESID 67 (Y): C 178.220 178.220 177.387 0.833 RESID 67 (Y): CA 61.726 61.726 61.589 0.137 RESID 67 (Y): CB 38.932 38.932 38.702 0.230 RESID 67 (Y): H 9.083 9.083 8.531 0.552 RESID 68 (N): N 118.530 118.530 116.617 1.913 RESID 68 (N): HA 4.378 4.378 4.251 0.127 RESID 68 (N): C 176.633 176.633 177.382 -0.749 RESID 68 (N): CA 55.293 55.293 55.780 -0.487 RESID 68 (N): CB 37.860 37.860 38.164 -0.304 RESID 68 (N): H 8.796 8.796 7.902 0.894 RESID 69 (T): N 114.328 114.328 112.817 1.511 RESID 69 (T): HA 3.872 3.872 3.822 0.050 RESID 69 (T): C 174.832 174.832 175.935 -1.103 RESID 69 (T): CA 65.224 65.224 64.909 0.315 RESID 69 (T): CB 69.484 69.484 68.384 1.100 RESID 69 (T): H 7.960 7.960 7.298 0.662 RESID 70 (F): N 118.107 118.107 121.345 -3.238 RESID 70 (F): HA 4.626 4.626 4.397 0.229 RESID 70 (F): C 176.495 176.495 176.724 -0.229 RESID 70 (F): CA 58.409 58.409 58.558 -0.149 RESID 70 (F): CB 40.742 40.742 38.816 1.926 RESID 70 (F): H 8.591 8.591 6.976 1.615 RESID 71 (G): N 109.309 109.309 106.510 2.799 RESID 71 (G): CA 44.684 44.684 44.192 0.492 RESID 71 (G): H 7.893 7.893 7.471 0.422 RESID 72 (P): HA 4.691 4.691 4.450 0.241 RESID 72 (P): C 177.772 177.772 176.874 0.898 RESID 72 (P): CA 63.458 63.458 62.536 0.922 RESID 72 (P): CB 31.823 31.823 32.360 -0.537 RESID 73 (E): N 117.421 117.421 125.981 -8.560 RESID 73 (E): HA 4.061 4.061 4.079 -0.018 RESID 73 (E): C 177.236 177.236 176.975 0.261 RESID 73 (E): CA 58.570 58.570 58.483 0.086 RESID 73 (E): CB 28.853 28.853 30.070 -1.217 RESID 73 (E): H 8.595 8.595 8.989 -0.394 RESID 74 (K): N 116.846 116.846 116.917 -0.071 RESID 74 (K): HA 4.381 4.381 4.420 -0.039 RESID 74 (K): C 175.662 175.662 175.764 -0.102 RESID 74 (K): CA 55.263 55.263 56.171 -0.908 RESID 74 (K): CB 33.891 33.891 32.385 1.506 RESID 74 (K): H 7.493 7.493 8.345 -0.852 RESID 75 (V): N 118.056 118.056 120.550 -2.494 RESID 75 (V): HA 4.423 4.423 4.091 0.332 RESID 75 (V): CA 58.438 58.438 62.143 -3.705 RESID 75 (V): CB 33.763 33.763 31.373 2.389 RESID 75 (V): H 7.342 7.342 8.140 -0.798 RESID 76 (P): HA 4.585 4.585 4.482 0.103 RESID 76 (P): C 178.543 178.543 177.369 1.174 RESID 76 (P): CA 61.911 61.911 63.036 -1.125 RESID 76 (P): CB 32.035 32.035 32.429 -0.394 RESID 77 (V): N 119.825 119.825 126.068 -6.243 RESID 77 (V): HA 3.921 3.921 3.910 0.011 RESID 77 (V): CA 65.316 65.316 64.774 0.542 RESID 77 (V): CB 31.316 31.316 31.301 0.015 RESID 77 (V): H 8.604 8.604 8.487 0.117 RESID 78 (T): N 109.390 109.390 113.081 -3.691 RESID 78 (T): HA 3.914 3.914 4.117 -0.203 RESID 78 (T): C 175.732 175.732 176.087 -0.355 RESID 78 (T): CA 62.803 62.803 65.563 -2.760 RESID 78 (T): CB 68.357 68.357 68.522 -0.165 RESID 78 (T): H 7.380 7.380 8.343 -0.963 RESID 79 (A): N 123.661 123.661 124.353 -0.692 RESID 79 (A): HA 4.001 4.001 4.416 -0.415 RESID 79 (A): C 179.527 179.527 179.643 -0.116 RESID 79 (A): CA 55.091 55.091 54.987 0.103 RESID 79 (A): CB 17.561 17.561 18.682 -1.121 RESID 79 (A): H 7.811 7.811 7.719 0.092 RESID 80 (F): N 114.258 114.258 118.437 -4.179 RESID 80 (F): HA 4.452 4.452 4.502 -0.050 RESID 80 (F): C 178.586 178.586 177.897 0.689 RESID 80 (F): CA 61.656 61.656 60.014 1.642 RESID 80 (F): CB 37.694 37.694 38.669 -0.975 RESID 80 (F): H 7.306 7.306 9.164 -1.858 RESID 81 (S): N 116.865 116.865 116.503 0.362 RESID 81 (S): CA 61.824 61.824 62.157 -0.333 RESID 81 (S): H 7.733 7.733 8.044 -0.311 RESID 82 (Y): N 121.932 121.932 122.346 -0.414 RESID 82 (Y): HA 4.133 4.133 4.208 -0.075 RESID 82 (Y): C 177.701 177.701 177.689 0.012 RESID 82 (Y): CA 60.027 60.027 61.592 -1.565 RESID 82 (Y): CB 34.104 34.104 38.253 -4.149 RESID 82 (Y): H 8.151 8.151 7.548 0.603 RESID 83 (W): N 120.817 120.817 120.235 0.582 RESID 83 (W): HA 4.436 4.436 4.246 0.190 RESID 83 (W): CA 63.975 63.975 61.043 2.932 RESID 83 (W): CB 28.557 28.557 29.424 -0.867 RESID 83 (W): H 8.645 8.645 8.171 0.474 RESID 84 (N): HA 4.230 4.230 3.751 0.479 RESID 84 (N): C 176.140 176.140 177.619 -1.479 RESID 84 (N): CA 56.683 56.683 55.932 0.750 RESID 84 (N): CB 39.116 39.116 37.745 1.371 RESID 85 (L): N 121.884 121.884 121.965 -0.081 RESID 85 (L): HA 4.054 4.054 4.084 -0.030 RESID 85 (L): C 178.369 178.369 178.395 -0.026 RESID 85 (L): CA 58.228 58.228 57.754 0.474 RESID 85 (L): CB 41.576 41.576 41.907 -0.331 RESID 85 (L): H 7.751 7.751 8.008 -0.257 RESID 86 (I): N 116.825 116.825 119.152 -2.327 RESID 86 (I): HA 3.462 3.462 3.598 -0.136 RESID 86 (I): C 176.809 176.809 177.895 -1.086 RESID 86 (I): CA 61.345 61.345 65.537 -4.192 RESID 86 (I): CB 34.099 34.099 37.758 -3.659 RESID 86 (I): H 7.952 7.952 8.630 -0.678 RESID 87 (K): N 121.846 121.846 120.162 1.684 RESID 87 (K): HA 3.231 3.231 3.886 -0.655 RESID 87 (K): C 177.221 177.221 178.410 -1.189 RESID 87 (K): CA 60.033 60.033 59.783 0.250 RESID 87 (K): CB 31.005 31.005 31.834 -0.829 RESID 87 (K): H 7.876 7.876 7.817 0.059 RESID 88 (E): N 116.331 116.331 119.313 -2.982 RESID 88 (E): HA 3.861 3.861 4.102 -0.241 RESID 88 (E): C 178.810 178.810 178.743 0.067 RESID 88 (E): CA 58.949 58.949 58.260 0.689 RESID 88 (E): CB 29.221 29.221 28.941 0.280 RESID 88 (E): H 7.679 7.679 7.560 0.119 RESID 89 (L): N 118.090 118.090 121.197 -3.107 RESID 89 (L): HA 3.909 3.909 4.049 -0.140 RESID 89 (L): CA 57.688 57.688 58.053 -0.365 RESID 89 (L): CB 41.436 41.436 42.042 -0.606 RESID 89 (L): H 7.441 7.441 8.077 -0.636 RESID 90 (I): HA 3.344 3.344 3.711 -0.367 RESID 90 (I): CA 65.082 65.082 64.932 0.150 RESID 90 (I): CB 37.556 37.556 37.785 -0.229 RESID 91 (D): HA 3.894 3.894 4.367 -0.473 RESID 91 (D): CA 57.678 57.678 55.864 1.814 RESID 91 (D): CB 40.546 40.546 41.093 -0.547 RESID 92 (K): N 119.422 119.422 119.162 0.260 RESID 92 (K): CA 54.600 54.600 56.102 -1.502 RESID 92 (K): CB 32.014 32.014 32.843 -0.829 RESID 92 (K): H 7.903 7.903 7.631 0.272 RESID 93 (K): HA 4.541 4.541 4.123 0.418 RESID 93 (K): CA 55.202 55.202 58.103 -2.901 RESID 93 (K): CB 31.758 31.758 32.456 -0.698 RESID 94 (E): N 115.922 115.922 118.898 -2.976 RESID 94 (E): HA 4.283 4.283 4.275 0.008 RESID 94 (E): C 175.613 175.613 175.705 -0.092 RESID 94 (E): CA 56.296 56.296 56.107 0.189 RESID 94 (E): CB 29.415 29.415 27.383 2.032 RESID 94 (E): H 8.140 8.140 8.298 -0.158 RESID 95 (V): N 121.304 121.304 116.958 4.346 RESID 95 (V): HA 3.773 3.773 4.353 -0.580 RESID 95 (V): CA 62.257 62.257 60.595 1.662 RESID 95 (V): CB 32.047 32.047 33.232 -1.185 RESID 95 (V): H 8.003 8.003 7.812 0.191 RESID 96 (N): H 7.518 7.518 8.594 -1.076 RESID 97 (P): HA 4.319 4.319 4.210 0.109 RESID 97 (P): C 179.088 179.088 177.966 1.122 RESID 97 (P): CA 64.963 64.963 64.523 0.440 RESID 97 (P): CB 32.035 32.035 31.717 0.318 RESID 98 (Q): N 117.793 117.793 117.371 0.422 RESID 98 (Q): HA 3.952 3.952 4.223 -0.271 RESID 98 (Q): C 179.272 179.272 177.573 1.699 RESID 98 (Q): CA 55.691 55.691 58.547 -2.856 RESID 98 (Q): CB 28.378 28.378 27.217 1.161 RESID 98 (Q): H 8.351 8.351 8.207 0.144 RESID 99 (V): N 121.247 121.247 120.293 0.954 RESID 99 (V): HA 3.440 3.440 3.881 -0.441 RESID 99 (V): CA 67.776 67.776 65.698 2.078 RESID 99 (V): CB 31.574 31.574 31.497 0.077 RESID 99 (V): H 7.901 7.901 7.602 0.299 RESID 101 (A): HA 4.218 4.218 4.148 0.070 RESID 101 (A): C 179.599 179.599 179.528 0.071 RESID 101 (A): CA 54.685 54.685 54.862 -0.177 RESID 101 (A): CB 17.562 17.562 17.953 -0.391 RESID 102 (A): N 119.533 119.533 121.195 -1.662 RESID 102 (A): HA 4.005 4.005 4.261 -0.256 RESID 102 (A): C 180.970 180.970 179.209 1.761 RESID 102 (A): CA 55.013 55.013 54.184 0.830 RESID 102 (A): CB 17.422 17.422 18.302 -0.880 RESID 102 (A): H 7.559 7.559 7.719 -0.160 RESID 103 (V): N 122.669 122.669 119.831 2.838 RESID 103 (V): HA 4.087 4.087 3.683 0.404 RESID 103 (V): C 175.666 175.666 177.448 -1.782 RESID 103 (V): CA 61.850 61.850 64.983 -3.133 RESID 103 (V): CB 32.576 32.576 31.105 1.471 RESID 103 (V): H 8.851 8.851 7.900 0.951 RESID 104 (A): N 128.048 128.048 121.961 6.087 RESID 104 (A): HA 4.288 4.288 3.954 0.335 RESID 104 (A): C 177.344 177.344 178.872 -1.528 RESID 104 (A): CA 52.194 52.194 54.568 -2.374 RESID 104 (A): CB 19.021 19.021 18.469 0.552 RESID 104 (A): H 8.374 8.374 7.666 0.708 RESID 105 (Q): N 120.285 120.285 117.086 3.199 RESID 105 (Q): HA 4.281 4.281 4.156 0.125 RESID 105 (Q): CA 55.656 55.656 57.410 -1.754 RESID 105 (Q): CB 32.581 32.581 29.186 3.395 RESID 105 (Q): H 8.374 8.374 7.696 0.678 RESID 106 (T): HA 4.293 4.293 4.504 -0.211 RESID 106 (T): C 174.384 174.384 173.148 1.236 RESID 106 (T): CA 61.663 61.663 61.068 0.595 RESID 106 (T): CB 69.458 69.458 70.682 -1.224 RESID 107 (E): N 122.744 122.744 119.798 2.946 RESID 107 (E): HA 4.241 4.241 4.482 -0.241 RESID 107 (E): C 176.331 176.331 175.553 0.778 RESID 107 (E): CA 56.621 56.621 54.847 1.774 RESID 107 (E): CB 30.004 30.004 32.057 -2.053 RESID 107 (E): H 8.415 8.415 8.337 0.078 RESID 108 (E): N 121.993 121.993 121.507 0.486 RESID 108 (E): HA 4.184 4.184 4.705 -0.521 RESID 108 (E): C 176.404 176.404 177.795 -1.391 RESID 108 (E): CA 56.721 56.721 55.334 1.387 RESID 108 (E): CB 29.770 29.770 30.472 -0.702 RESID 108 (E): H 8.334 8.334 8.760 -0.426 RESID 109 (I): N 122.204 122.204 121.344 0.860 RESID 109 (I): HA 4.052 4.052 3.753 0.299 RESID 109 (I): C 176.261 176.261 177.043 -0.782 RESID 109 (I): CA 61.245 61.245 63.563 -2.318 RESID 109 (I): CB 38.157 38.157 37.691 0.466 RESID 109 (I): H 8.068 8.068 8.915 -0.847 RESID 110 (L): N 125.608 125.608 120.901 4.707 RESID 110 (L): HA 4.295 4.295 3.940 0.355 RESID 110 (L): C 177.275 177.275 178.938 -1.663 RESID 110 (L): CA 55.103 55.103 57.607 -2.504 RESID 110 (L): CB 41.929 41.929 41.462 0.467 RESID 110 (L): H 8.187 8.187 7.623 0.564 RESID 111 (K): N 122.154 122.154 119.128 3.026 RESID 111 (K): HA 4.278 4.278 4.283 -0.005 RESID 111 (K): C 176.606 176.606 177.594 -0.988 RESID 111 (K): CA 56.125 56.125 58.570 -2.445 RESID 111 (K): CB 32.423 32.423 32.495 -0.072 RESID 111 (K): H 8.206 8.206 8.262 -0.056 RESID 112 (S): N 116.381 116.381 112.927 3.454 RESID 112 (S): HA 4.395 4.395 4.195 0.200 RESID 112 (S): C 175.168 175.168 176.702 -1.534 RESID 112 (S): CA 58.456 58.456 60.874 -2.418 RESID 112 (S): CB 63.495 63.495 63.408 0.087 RESID 112 (S): H 8.217 8.217 7.578 0.639 RESID 113 (N): N 119.799 119.799 119.114 0.685 RESID 113 (N): HA 4.699 4.699 4.631 0.068 RESID 113 (N): C 175.552 175.552 175.085 0.467 RESID 113 (N): CA 53.592 53.592 54.770 -1.178 RESID 113 (N): CB 38.772 38.772 39.598 -0.826 RESID 113 (N): H 7.950 7.950 7.719 0.231 RESID 114 (S): N 115.430 115.430 109.755 5.675 RESID 114 (S): HA 4.382 4.382 4.755 -0.373 RESID 114 (S): C 174.558 174.558 172.857 1.701 RESID 114 (S): CA 58.919 58.919 57.530 1.389 RESID 114 (S): CB 63.494 63.494 64.834 -1.340 RESID 114 (S): H 7.970 7.970 7.684 0.286 RESID 115 (Q): N 121.973 121.973 120.159 1.814 RESID 115 (Q): HA 4.347 4.347 4.502 -0.155 RESID 115 (Q): C 176.246 176.246 176.599 -0.353 RESID 115 (Q): CA 56.036 56.036 56.595 -0.559 RESID 115 (Q): CB 29.196 29.196 29.179 0.017 RESID 115 (Q): H 8.382 8.382 8.749 -0.367 RESID 116 (T): N 114.701 114.701 113.440 1.261 RESID 116 (T): HA 4.238 4.238 4.055 0.183 RESID 116 (T): C 174.276 174.276 175.219 -0.943 RESID 116 (T): CA 62.221 62.221 64.732 -2.511 RESID 116 (T): CB 69.405 69.405 68.870 0.535 RESID 116 (T): H 8.070 8.070 8.063 0.007 RESID 117 (D): N 122.566 122.566 119.025 3.541 RESID 117 (D): HA 4.575 4.575 4.553 0.022 RESID 117 (D): C 176.241 176.241 175.533 0.708 RESID 117 (D): CA 54.286 54.286 55.864 -1.578 RESID 117 (D): CB 40.609 40.609 41.152 -0.543 RESID 117 (D): H 8.288 8.288 8.619 -0.331 RESID 118 (L): N 122.118 122.118 119.477 2.641 RESID 118 (L): HA 4.163 4.163 4.568 -0.405 RESID 118 (L): C 177.637 177.637 175.190 2.447 RESID 118 (L): CA 55.475 55.475 53.718 1.757 RESID 118 (L): CB 41.964 41.964 44.580 -2.615 RESID 118 (L): H 8.088 8.088 7.873 0.215 RESID 119 (E): N 119.527 119.527 122.273 -2.746 RESID 119 (E): HA 4.086 4.086 4.495 -0.409 RESID 119 (E): C 176.265 176.265 174.921 1.344 RESID 119 (E): CA 56.569 56.569 55.300 1.269 RESID 119 (E): CB 29.486 29.486 32.569 -3.083 RESID 119 (E): H 8.134 8.134 8.410 -0.276 RESID 120 (H): N 118.076 118.076 120.990 -2.914 RESID 120 (H): HA 4.485 4.485 4.815 -0.330 RESID 120 (H): CA 55.422 55.422 55.269 0.153 RESID 120 (H): CB 28.628 28.628 31.519 -2.891 RESID 120 (H): H 8.134 8.134 8.334 -0.200 RESID 121 (H): N 119.323 119.323 120.463 -1.140 RESID 121 (H): HA 4.242 4.242 4.909 -0.667 RESID 121 (H): CA 56.732 56.732 55.370 1.362 RESID 121 (H): H 8.372 8.372 8.625 -0.253 RESID 122 (H): N 126.032 126.032 119.175 6.857 RESID 122 (H): CA 57.036 57.036 57.324 -0.288 RESID 122 (H): CB 29.923 29.923 30.274 -0.351 RESID 122 (H): H 7.900 7.900 8.493 -0.593 RESID 123 (H): N 121.012 121.012 116.403 4.609 RESID 123 (H): HA 4.595 4.595 4.780 -0.185 RESID 123 (H): CA 55.372 55.372 55.952 -0.580 RESID 123 (H): CB 29.165 29.165 30.734 -1.569 RESID 123 (H): H 8.595 8.595 8.207 0.388 RESID 124 (H): N 120.343 120.343 121.518 -1.175 RESID 124 (H): CA 57.380 57.380 58.686 -1.306 RESID 124 (H): CB 35.491 35.491 30.784 4.707 RESID 124 (H): H 8.558 8.558 8.919 -0.361 N HA C CA CB H RESID 4 (E): -0.503 ----- -3.123 1.368 0.024 -0.179 RESID 5 (L): -7.259 -0.215 0.277 0.015 -0.710 -0.002 RESID 6 (S): -4.078 0.064 1.548 -1.684 0.668 0.432 RESID 7 (Q): -3.048 0.006 ----- -0.296 ----- 0.094 RESID 8 (H): ----- ----- 1.076 ----- ----- ----- RESID 9 (E): 2.257 -0.122 -0.908 -1.262 -0.170 -0.225 RESID 10 (R): -0.172 0.121 0.031 -0.627 -1.117 1.318 RESID 11 (Y): -0.533 0.123 -1.215 -0.530 -0.179 -0.824 RESID 12 (V): 0.252 -0.406 -1.037 0.379 -0.486 0.544 RESID 13 (E): 1.720 0.249 -3.737 -2.755 -0.904 0.796 RESID 14 (Q): -1.087 -0.351 ----- -3.999 1.451 -1.056 RESID 15 (L): ----- 0.106 ----- 0.878 0.026 ----- RESID 16 (K): ----- -0.120 -1.638 0.833 0.095 ----- RESID 17 (Q): -1.098 -0.117 ----- -0.129 -0.814 0.136 RESID 18 (A): ----- -0.186 -0.931 -0.016 -0.473 ----- RESID 19 (L): -1.590 0.042 -3.928 0.379 -0.689 0.339 RESID 20 (K): -1.068 ----- -1.006 1.036 ----- 0.702 RESID 21 (T): 2.588 0.069 -0.448 -0.057 -0.267 0.272 RESID 22 (R): -0.506 0.165 -0.235 -1.349 -0.232 -0.715 RESID 23 (G): 1.289 ----- 0.056 0.520 ----- 0.168 RESID 24 (V): 0.341 -0.018 0.605 0.836 -0.408 0.392 RESID 25 (K): 3.450 -0.161 0.752 0.206 -1.649 0.294 RESID 26 (V): 0.987 -0.174 -1.012 -0.287 1.647 -0.744 RESID 27 (K): -1.717 -0.329 ----- 0.784 -3.506 0.671 RESID 28 (Y): ----- ----- ----- -5.939 -0.513 ----- RESID 29 (A): 0.051 -0.334 0.548 0.323 0.551 -0.054 RESID 30 (D): -2.208 -0.019 0.104 -0.662 -0.540 -1.648 RESID 31 (L): 2.911 -0.654 ----- -1.229 -1.190 0.028 RESID 32 (L): ----- -0.373 -0.592 0.130 -0.614 ----- RESID 33 (K): -0.796 0.361 0.954 -0.340 -0.658 -0.917 RESID 34 (F): 3.415 ----- ----- -0.943 ----- -1.076 RESID 35 (F): ----- -0.280 -0.959 -0.454 -1.794 ----- RESID 36 (D): 1.315 ----- -1.962 0.781 -0.893 0.275 RESID 37 (F): 3.084 ----- 1.145 1.060 -0.163 0.012 RESID 38 (V): 7.317 -0.625 -1.794 1.292 -1.164 -0.337 RESID 39 (K): -1.511 -0.487 -2.840 0.256 -0.310 -0.301 RESID 40 (D): -3.744 -0.212 ----- -0.528 0.107 -0.147 RESID 41 (T): 1.770 ----- -0.312 ----- ----- -0.367 RESID 42 (C): -3.418 ----- ----- -4.048 2.058 -1.291 RESID 43 (P): ----- -0.396 0.503 1.266 -1.382 ----- RESID 44 (W): -4.601 -0.288 0.873 4.648 -0.754 -1.425 RESID 45 (F): 4.083 -0.101 ----- 5.292 -2.476 -0.381 RESID 46 (P): ----- -0.152 -0.374 0.638 -1.225 ----- RESID 47 (Q): -2.908 0.224 0.334 0.126 0.926 -1.234 RESID 48 (E): 0.530 -0.197 2.138 2.284 -1.835 0.432 RESID 49 (G): -3.124 ----- -3.186 1.583 ----- -0.320 RESID 50 (T): 0.078 -0.287 ----- 2.120 -0.731 0.066 RESID 51 (I): ----- -0.426 -2.212 -2.533 -3.453 ----- RESID 52 (D): -4.771 -0.259 0.334 -1.304 -0.267 -1.946 RESID 53 (I): -5.556 -0.129 -0.636 -0.746 -0.782 0.039 RESID 54 (K): 1.560 0.134 1.366 0.145 -0.368 -0.043 RESID 55 (R): 2.772 0.417 1.288 1.022 7.817 0.320 RESID 56 (W): -0.456 0.934 2.363 0.571 0.989 1.235 RESID 57 (R): 4.046 0.923 -0.498 0.489 -0.111 1.771 RESID 58 (R): 1.475 0.226 1.042 1.003 0.140 0.222 RESID 59 (V): 2.767 -0.127 -0.895 0.488 -0.227 0.192 RESID 60 (G): -1.434 ----- 0.209 -0.966 ----- -0.327 RESID 61 (D): 0.360 -0.189 -0.183 -0.099 -0.698 -0.111 RESID 62 (C): 2.211 ----- -0.305 -1.844 -1.663 -0.029 RESID 63 (F): -0.026 -0.090 0.105 -3.758 -1.732 -0.016 RESID 64 (Q): -0.853 0.152 -0.059 -0.177 0.354 -0.149 RESID 65 (D): 0.151 0.167 ----- 0.011 0.066 0.500 RESID 66 (Y): ----- 0.697 0.801 -0.873 -0.404 ----- RESID 67 (Y): 2.433 -0.218 0.833 0.137 0.230 0.552 RESID 68 (N): 1.913 0.127 -0.749 -0.487 -0.304 0.894 RESID 69 (T): 1.511 0.050 -1.103 0.315 1.100 0.662 RESID 70 (F): -3.238 0.229 -0.229 -0.149 1.926 1.615 RESID 71 (G): 2.799 ----- ----- 0.492 ----- 0.422 RESID 72 (P): ----- 0.241 0.898 0.922 -0.537 ----- RESID 73 (E): -8.560 -0.018 0.261 0.086 -1.217 -0.394 RESID 74 (K): -0.071 -0.039 -0.102 -0.908 1.506 -0.852 RESID 75 (V): -2.494 0.332 ----- -3.705 2.389 -0.798 RESID 76 (P): ----- 0.103 1.174 -1.125 -0.394 ----- RESID 77 (V): -6.243 0.011 ----- 0.542 0.015 0.117 RESID 78 (T): -3.691 -0.203 -0.355 -2.760 -0.165 -0.963 RESID 79 (A): -0.692 -0.415 -0.116 0.103 -1.121 0.092 RESID 80 (F): -4.179 -0.050 0.689 1.642 -0.975 -1.858 RESID 81 (S): 0.362 ----- ----- -0.333 ----- -0.311 RESID 82 (Y): -0.414 -0.075 0.012 -1.565 -4.149 0.603 RESID 83 (W): 0.582 0.190 ----- 2.932 -0.867 0.474 RESID 84 (N): ----- 0.479 -1.479 0.750 1.371 ----- RESID 85 (L): -0.081 -0.030 -0.026 0.474 -0.331 -0.257 RESID 86 (I): -2.327 -0.136 -1.086 -4.192 -3.659 -0.678 RESID 87 (K): 1.684 -0.655 -1.189 0.250 -0.829 0.059 RESID 88 (E): -2.982 -0.241 0.067 0.689 0.280 0.119 RESID 89 (L): -3.107 -0.140 ----- -0.365 -0.606 -0.636 RESID 90 (I): ----- -0.367 ----- 0.150 -0.229 ----- RESID 91 (D): ----- -0.473 ----- 1.814 -0.547 ----- RESID 92 (K): 0.260 ----- ----- -1.502 -0.829 0.272 RESID 93 (K): ----- 0.418 ----- -2.901 -0.698 ----- RESID 94 (E): -2.976 0.008 -0.092 0.189 2.032 -0.158 RESID 95 (V): 4.346 -0.580 ----- 1.662 -1.185 0.191 RESID 96 (N): ----- ----- ----- ----- ----- -1.076 RESID 97 (P): ----- 0.109 1.122 0.440 0.318 ----- RESID 98 (Q): 0.422 -0.271 1.699 -2.856 1.161 0.144 RESID 99 (V): 0.954 -0.441 ----- 2.078 0.077 0.299 RESID 101 (A): ----- 0.070 0.071 -0.177 -0.391 ----- RESID 102 (A): -1.662 -0.256 1.761 0.830 -0.880 -0.160 RESID 103 (V): 2.838 0.404 -1.782 -3.133 1.471 0.951 RESID 104 (A): 6.087 0.335 -1.528 -2.374 0.552 0.708 RESID 105 (Q): 3.199 0.125 ----- -1.754 3.395 0.678 RESID 106 (T): ----- -0.211 1.236 0.595 -1.224 ----- RESID 107 (E): 2.946 -0.241 0.778 1.774 -2.053 0.078 RESID 108 (E): 0.486 -0.521 -1.391 1.387 -0.702 -0.426 RESID 109 (I): 0.860 0.299 -0.782 -2.318 0.466 -0.847 RESID 110 (L): 4.707 0.355 -1.663 -2.504 0.467 0.564 RESID 111 (K): 3.026 -0.005 -0.988 -2.445 -0.072 -0.056 RESID 112 (S): 3.454 0.200 -1.534 -2.418 0.087 0.639 RESID 113 (N): 0.685 0.068 0.467 -1.178 -0.826 0.231 RESID 114 (S): 5.675 -0.373 1.701 1.389 -1.340 0.286 RESID 115 (Q): 1.814 -0.155 -0.353 -0.559 0.017 -0.367 RESID 116 (T): 1.261 0.183 -0.943 -2.511 0.535 0.007 RESID 117 (D): 3.541 0.022 0.708 -1.578 -0.543 -0.331 RESID 118 (L): 2.641 -0.405 2.447 1.757 -2.615 0.215 RESID 119 (E): -2.746 -0.409 1.344 1.269 -3.083 -0.276 RESID 120 (H): -2.914 -0.330 ----- 0.153 -2.891 -0.200 RESID 121 (H): -1.140 -0.667 ----- 1.362 ----- -0.253 RESID 122 (H): 6.857 ----- ----- -0.288 -0.351 -0.593 RESID 123 (H): 4.609 -0.185 ----- -0.580 -1.569 0.388 RESID 124 (H): -1.175 ----- ----- -1.306 4.707 -0.361 DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 100 Average Difference: -0.176 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 107 Average Difference: 0.055 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 89 Average Difference: 0.195 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 1.716 ppm Count: 118 Average Difference: 0.235 +/- 1.707 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 108 Average Difference: 0.312 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 101 Average Difference: 0.044 +/- 0.674 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 119.980 2.248 RESID 3 (Q): HA 3.896 3.896 4.080 -0.184 RESID 3 (Q): C 178.672 178.672 177.829 0.843 RESID 3 (Q): CA 58.794 58.794 57.766 1.028 RESID 3 (Q): H 9.310 9.310 8.432 0.878 RESID 4 (E): N 119.529 119.529 120.556 -1.027 RESID 4 (E): C 175.504 175.504 178.430 -2.926 RESID 4 (E): CA 59.561 59.561 58.561 1.000 RESID 4 (E): CB 28.876 28.876 28.802 0.074 RESID 4 (E): H 8.489 8.489 8.660 -0.171 RESID 5 (L): N 114.832 114.832 121.836 -7.004 RESID 5 (L): HA 3.716 3.716 3.954 -0.238 RESID 5 (L): C 178.276 178.276 178.509 -0.233 RESID 5 (L): CA 57.813 57.813 58.148 -0.335 RESID 5 (L): CB 40.844 40.844 41.692 -0.848 RESID 5 (L): H 8.210 8.210 7.843 0.367 RESID 6 (S): N 109.726 109.726 115.588 -5.862 RESID 6 (S): HA 4.127 4.127 4.172 -0.045 RESID 6 (S): C 178.508 178.508 177.034 1.474 RESID 6 (S): CA 60.401 60.401 61.289 -0.888 RESID 6 (S): CB 63.535 63.535 62.158 1.377 RESID 6 (S): H 8.247 8.247 8.151 0.096 RESID 7 (Q): N 117.203 117.203 121.286 -4.083 RESID 7 (Q): HA 4.026 4.026 4.106 -0.080 RESID 7 (Q): CA 58.474 58.474 58.041 0.433 RESID 7 (Q): H 8.719 8.719 8.733 -0.014 RESID 8 (H): C 178.622 178.622 177.584 1.038 RESID 9 (E): N 120.357 120.357 119.024 1.333 RESID 9 (E): HA 3.969 3.969 4.112 -0.143 RESID 9 (E): C 178.408 178.408 179.318 -0.910 RESID 9 (E): CA 58.244 58.244 60.026 -1.782 RESID 9 (E): CB 29.013 29.013 29.168 -0.155 RESID 9 (E): H 7.701 7.701 7.944 -0.243 RESID 10 (R): N 118.791 118.791 119.467 -0.676 RESID 10 (R): HA 4.124 4.124 4.044 0.080 RESID 10 (R): C 178.599 178.599 178.558 0.041 RESID 10 (R): CA 58.633 58.633 59.133 -0.500 RESID 10 (R): CB 29.005 29.005 30.217 -1.212 RESID 10 (R): H 8.910 8.910 7.671 1.239 RESID 11 (Y): N 121.239 121.239 120.901 0.338 RESID 11 (Y): HA 4.186 4.186 4.106 0.080 RESID 11 (Y): C 176.644 176.644 177.589 -0.945 RESID 11 (Y): CA 61.311 61.311 62.013 -0.702 RESID 11 (Y): CB 37.956 37.956 38.151 -0.195 RESID 11 (Y): H 7.562 7.562 8.611 -1.049 RESID 12 (V): N 119.249 119.249 118.732 0.517 RESID 12 (V): HA 3.119 3.119 3.501 -0.382 RESID 12 (V): C 177.275 177.275 178.021 -0.746 RESID 12 (V): CA 66.925 66.925 66.067 0.858 RESID 12 (V): CB 30.981 30.981 31.669 -0.688 RESID 12 (V): H 8.087 8.087 7.487 0.600 RESID 13 (E): N 119.569 119.569 118.036 1.533 RESID 13 (E): HA 4.213 4.213 3.970 0.243 RESID 13 (E): C 175.207 175.207 178.841 -3.634 RESID 13 (E): CA 55.971 55.971 59.075 -3.104 RESID 13 (E): CB 28.439 28.439 29.600 -1.161 RESID 13 (E): H 8.312 8.312 7.546 0.766 RESID 14 (Q): N 119.375 119.375 120.154 -0.779 RESID 14 (Q): HA 3.657 3.657 4.028 -0.371 RESID 14 (Q): CA 54.294 54.294 58.266 -3.972 RESID 14 (Q): CB 29.681 29.681 28.436 1.245 RESID 14 (Q): H 7.690 7.690 8.739 -1.049 RESID 15 (L): HA 3.865 3.865 3.760 0.105 RESID 15 (L): CA 58.177 58.177 57.324 0.853 RESID 15 (L): CB 40.693 40.693 40.870 -0.177 RESID 16 (K): HA 3.737 3.737 3.854 -0.117 RESID 16 (K): C 177.817 177.817 179.184 -1.367 RESID 16 (K): CA 60.352 60.352 59.447 0.905 RESID 16 (K): CB 32.106 32.106 31.928 0.178 RESID 17 (Q): N 117.498 117.498 119.026 -1.528 RESID 17 (Q): HA 3.864 3.864 4.028 -0.164 RESID 17 (Q): CA 58.307 58.307 58.554 -0.247 RESID 17 (Q): CB 27.788 27.788 28.558 -0.770 RESID 17 (Q): H 7.862 7.862 7.481 0.381 RESID 18 (A): HA 3.793 3.793 3.950 -0.157 RESID 18 (A): C 179.147 179.147 179.311 -0.164 RESID 18 (A): CA 54.792 54.792 54.878 -0.086 RESID 18 (A): CB 17.693 17.693 18.286 -0.593 RESID 19 (L): N 117.278 117.278 116.968 0.310 RESID 19 (L): HA 3.784 3.784 3.850 -0.066 RESID 19 (L): C 174.935 174.935 178.616 -3.681 RESID 19 (L): CA 57.731 57.731 56.823 0.908 RESID 19 (L): CB 40.703 40.703 41.432 -0.730 RESID 19 (L): H 8.168 8.168 7.499 0.669 RESID 20 (K): N 118.025 118.025 120.554 -2.529 RESID 20 (K): C 177.982 177.982 179.367 -1.385 RESID 20 (K): CA 60.439 60.439 59.314 1.125 RESID 20 (K): H 8.345 8.345 7.576 0.769 RESID 21 (T): N 116.345 116.345 112.430 3.915 RESID 21 (T): HA 4.126 4.126 4.198 -0.072 RESID 21 (T): C 175.469 175.469 175.888 -0.419 RESID 21 (T): CA 64.643 64.643 63.615 1.028 RESID 21 (T): CB 68.652 68.652 68.635 0.017 RESID 21 (T): H 7.896 7.896 7.684 0.212 RESID 22 (R): N 118.792 118.792 119.094 -0.302 RESID 22 (R): HA 4.375 4.375 4.297 0.078 RESID 22 (R): C 176.364 176.364 177.198 -0.834 RESID 22 (R): CA 54.157 54.157 55.361 -1.204 RESID 22 (R): CB 29.453 29.453 30.080 -0.627 RESID 22 (R): H 7.317 7.317 7.575 -0.258 RESID 23 (G): N 108.428 108.428 106.344 2.084 RESID 23 (G): C 174.154 174.154 174.129 0.025 RESID 23 (G): CA 45.953 45.953 44.822 1.131 RESID 23 (G): H 7.881 7.881 7.470 0.411 RESID 24 (V): N 117.319 117.319 118.908 -1.589 RESID 24 (V): HA 4.036 4.036 4.329 -0.293 RESID 24 (V): C 175.601 175.601 175.115 0.486 RESID 24 (V): CA 61.635 61.635 60.311 1.324 RESID 24 (V): CB 32.589 32.589 34.141 -1.552 RESID 24 (V): H 7.431 7.431 7.490 -0.059 RESID 25 (K): N 127.424 127.424 123.212 4.212 RESID 25 (K): HA 4.336 4.336 4.742 -0.406 RESID 25 (K): C 175.550 175.550 175.043 0.507 RESID 25 (K): CA 55.811 55.811 55.416 0.395 RESID 25 (K): CB 32.269 32.269 33.744 -1.475 RESID 25 (K): H 8.665 8.665 8.435 0.230 RESID 26 (V): N 120.764 120.764 119.313 1.451 RESID 26 (V): HA 4.140 4.140 4.626 -0.486 RESID 26 (V): C 174.206 174.206 174.762 -0.556 RESID 26 (V): CA 60.316 60.316 61.105 -0.788 RESID 26 (V): CB 33.920 33.920 32.361 1.559 RESID 26 (V): H 7.545 7.545 8.464 -0.919 RESID 27 (K): N 125.707 125.707 125.910 -0.203 RESID 27 (K): HA 4.115 4.115 4.638 -0.523 RESID 27 (K): CA 55.211 55.211 53.902 1.309 RESID 27 (K): CB 31.930 31.930 36.682 -4.752 RESID 27 (K): H 8.608 8.608 8.546 0.062 RESID 28 (Y): CA 56.418 56.418 61.343 -4.925 RESID 28 (Y): CB 37.036 37.036 37.782 -0.747 RESID 29 (A): N 120.712 120.712 119.976 0.736 RESID 29 (A): HA 3.712 3.712 3.845 -0.133 RESID 29 (A): C 180.210 180.210 179.511 0.699 RESID 29 (A): CA 54.911 54.911 54.563 0.347 RESID 29 (A): CB 18.034 18.034 17.603 0.431 RESID 29 (A): H 8.326 8.326 8.275 0.051 RESID 30 (D): N 117.166 117.166 119.442 -2.276 RESID 30 (D): HA 4.379 4.379 4.305 0.074 RESID 30 (D): C 178.427 178.427 178.306 0.121 RESID 30 (D): CA 56.459 56.459 58.284 -1.825 RESID 30 (D): CB 39.962 39.962 40.518 -0.556 RESID 30 (D): H 6.913 6.913 8.793 -1.880 RESID 31 (L): N 123.105 123.105 119.961 3.144 RESID 31 (L): HA 3.491 3.491 4.145 -0.654 RESID 31 (L): CA 56.841 56.841 58.080 -1.239 RESID 31 (L): CB 40.888 40.888 41.825 -0.937 RESID 31 (L): H 7.543 7.543 7.392 0.151 RESID 32 (L): HA 3.611 3.611 3.795 -0.184 RESID 32 (L): C 179.120 179.120 179.385 -0.265 RESID 32 (L): CA 58.103 58.103 58.027 0.076 RESID 32 (L): CB 40.594 40.594 40.976 -0.382 RESID 33 (K): N 118.074 118.074 118.688 -0.614 RESID 33 (K): HA 4.202 4.202 4.109 0.093 RESID 33 (K): C 180.044 180.044 178.683 1.361 RESID 33 (K): CA 59.081 59.081 59.027 0.054 RESID 33 (K): CB 31.735 31.735 32.570 -0.835 RESID 33 (K): H 7.189 7.189 7.576 -0.387 RESID 34 (F): N 122.977 122.977 120.552 2.425 RESID 34 (F): CA 60.402 60.402 61.856 -1.454 RESID 34 (F): H 7.768 7.768 8.663 -0.895 RESID 35 (F): HA 3.800 3.800 4.035 -0.235 RESID 35 (F): C 176.355 176.355 176.971 -0.616 RESID 35 (F): CA 61.813 61.813 62.150 -0.337 RESID 35 (F): CB 37.164 37.164 39.114 -1.950 RESID 36 (D): N 119.969 119.969 119.207 0.762 RESID 36 (D): C 177.087 177.087 178.837 -1.750 RESID 36 (D): CA 58.278 58.278 56.993 1.285 RESID 36 (D): CB 39.578 39.578 40.307 -0.729 RESID 36 (D): H 8.338 8.338 7.934 0.404 RESID 37 (F): N 122.901 122.901 120.205 2.696 RESID 37 (F): C 178.788 178.788 177.701 1.087 RESID 37 (F): CA 61.416 61.416 60.546 0.870 RESID 37 (F): CB 38.369 38.369 39.020 -0.651 RESID 37 (F): H 7.860 7.860 7.982 -0.122 RESID 38 (V): N 122.329 122.329 114.308 8.021 RESID 38 (V): HA 3.100 3.100 3.552 -0.452 RESID 38 (V): C 176.147 176.147 177.701 -1.554 RESID 38 (V): CA 67.153 67.153 65.676 1.477 RESID 38 (V): CB 30.625 30.625 31.393 -0.768 RESID 38 (V): H 8.451 8.451 7.514 0.937 RESID 39 (K): N 118.837 118.837 118.416 0.421 RESID 39 (K): HA 3.473 3.473 3.848 -0.375 RESID 39 (K): C 176.361 176.361 177.695 -1.334 RESID 39 (K): CA 59.519 59.519 58.668 0.851 RESID 39 (K): CB 31.628 31.628 31.447 0.181 RESID 39 (K): H 7.581 7.581 7.525 0.056 RESID 40 (D): N 116.210 116.210 117.801 -1.591 RESID 40 (D): HA 4.261 4.261 4.455 -0.194 RESID 40 (D): CA 56.580 56.580 56.543 0.037 RESID 40 (D): CB 40.977 40.977 40.840 0.137 RESID 40 (D): H 8.052 8.052 7.721 0.331 RESID 41 (T): N 109.215 109.215 107.550 1.665 RESID 41 (T): C 174.559 174.559 174.432 0.127 RESID 41 (T): H 7.232 7.232 7.704 -0.472 RESID 42 (C): N 117.927 117.927 119.736 -1.809 RESID 42 (C): CA 55.865 55.865 58.960 -3.095 RESID 42 (C): CB 28.500 28.500 25.494 3.006 RESID 42 (C): H 7.197 7.197 8.660 -1.463 RESID 43 (P): HA 3.987 3.987 4.378 -0.391 RESID 43 (P): C 176.688 176.688 176.858 -0.170 RESID 43 (P): CA 65.206 65.206 64.043 1.163 RESID 43 (P): CB 30.767 30.767 31.972 -1.205 RESID 44 (W): N 113.805 113.805 117.934 -4.129 RESID 44 (W): HA 4.361 4.361 4.563 -0.202 RESID 44 (W): C 176.982 176.982 176.201 0.781 RESID 44 (W): CA 61.758 61.758 57.692 4.066 RESID 44 (W): CB 27.771 27.771 29.119 -1.348 RESID 44 (W): H 6.632 6.632 8.004 -1.372 RESID 45 (F): N 123.019 123.019 117.259 5.760 RESID 45 (F): HA 4.043 4.043 4.160 -0.117 RESID 45 (F): CA 62.990 62.990 58.162 4.828 RESID 45 (F): CB 35.109 35.109 37.305 -2.196 RESID 45 (F): H 7.302 7.302 7.599 -0.297 RESID 46 (P): HA 4.015 4.015 4.284 -0.269 RESID 46 (P): C 176.462 176.462 176.651 -0.189 RESID 46 (P): CA 64.582 64.582 64.007 0.575 RESID 46 (P): CB 30.254 30.254 31.390 -1.136 RESID 47 (Q): N 114.404 114.404 118.167 -3.763 RESID 47 (Q): HA 3.941 3.941 3.872 0.069 RESID 47 (Q): C 177.234 177.234 176.750 0.484 RESID 47 (Q): CA 58.328 58.328 58.189 0.139 RESID 47 (Q): CB 28.471 28.471 27.993 0.478 RESID 47 (Q): H 6.544 6.544 8.013 -1.469 RESID 48 (E): N 117.356 117.356 116.820 0.536 RESID 48 (E): HA 4.085 4.085 4.260 -0.175 RESID 48 (E): C 179.130 179.130 176.510 2.620 RESID 48 (E): CA 58.215 58.215 55.964 2.251 RESID 48 (E): CB 29.247 29.247 30.931 -1.684 RESID 48 (E): H 7.710 7.710 7.309 0.401 RESID 49 (G): N 105.456 105.456 108.511 -3.055 RESID 49 (G): C 171.006 171.006 173.227 -2.221 RESID 49 (G): CA 47.085 47.085 45.400 1.685 RESID 49 (G): H 7.296 7.296 7.544 -0.248 RESID 50 (T): N 114.015 114.015 114.060 -0.045 RESID 50 (T): HA 4.248 4.248 4.946 -0.698 RESID 50 (T): CA 61.830 61.830 60.109 1.720 RESID 50 (T): CB 70.692 70.692 71.728 -1.036 RESID 50 (T): H 7.599 7.599 7.609 -0.010 RESID 51 (I): HA 4.135 4.135 4.440 -0.305 RESID 51 (I): C 172.608 172.608 174.607 -1.999 RESID 51 (I): CA 59.075 59.075 61.178 -2.103 RESID 51 (I): CB 35.416 35.416 38.873 -3.457 RESID 52 (D): N 121.859 121.859 125.992 -4.133 RESID 52 (D): HA 4.625 4.625 4.574 0.051 RESID 52 (D): C 175.770 175.770 174.969 0.801 RESID 52 (D): CA 51.634 51.634 52.998 -1.364 RESID 52 (D): CB 42.528 42.528 41.705 0.823 RESID 52 (D): H 7.176 7.176 7.606 -0.430 RESID 53 (I): N 119.549 119.549 122.914 -3.365 RESID 53 (I): HA 4.150 4.150 3.931 0.219 RESID 53 (I): C 176.961 176.961 177.260 -0.299 RESID 53 (I): CA 61.899 61.899 62.245 -0.346 RESID 53 (I): CB 37.700 37.700 38.372 -0.672 RESID 53 (I): H 8.777 8.777 8.466 0.311 RESID 54 (K): N 123.515 123.515 120.682 2.833 RESID 54 (K): HA 4.116 4.116 4.065 0.051 RESID 54 (K): C 180.448 180.448 178.571 1.877 RESID 54 (K): CA 59.934 59.934 59.549 0.385 RESID 54 (K): CB 31.875 31.875 31.921 -0.046 RESID 54 (K): H 8.106 8.106 8.197 -0.091 RESID 55 (R): N 120.371 120.371 120.133 0.238 RESID 55 (R): HA 4.422 4.422 4.009 0.413 RESID 55 (R): C 179.159 179.159 178.255 0.904 RESID 55 (R): CA 59.726 59.726 59.084 0.642 RESID 55 (R): CB 37.368 37.368 29.752 7.616 RESID 55 (R): H 9.183 9.183 8.501 0.682 RESID 56 (W): N 120.755 120.755 120.129 0.626 RESID 56 (W): HA 4.747 4.747 4.233 0.514 RESID 56 (W): C 179.954 179.954 177.114 2.840 RESID 56 (W): CA 60.105 60.105 59.872 0.233 RESID 56 (W): CB 29.997 29.997 28.962 1.035 RESID 56 (W): H 8.927 8.927 8.314 0.613 RESID 57 (R): N 122.194 122.194 118.648 3.546 RESID 57 (R): HA 4.406 4.406 3.402 1.004 RESID 57 (R): C 178.101 178.101 178.826 -0.725 RESID 57 (R): CA 60.198 60.198 59.757 0.441 RESID 57 (R): CB 29.585 29.585 29.602 -0.018 RESID 57 (R): H 9.220 9.220 7.201 2.019 RESID 58 (R): N 120.674 120.674 119.587 1.087 RESID 58 (R): HA 4.186 4.186 3.944 0.242 RESID 58 (R): C 179.445 179.445 178.508 0.937 RESID 58 (R): CA 59.832 59.832 59.947 -0.115 RESID 58 (R): CB 29.753 29.753 30.059 -0.306 RESID 58 (R): H 7.605 7.605 7.411 0.194 RESID 59 (V): N 121.833 121.833 118.797 3.036 RESID 59 (V): HA 3.675 3.675 3.944 -0.269 RESID 59 (V): C 176.565 176.565 177.485 -0.920 RESID 59 (V): CA 65.920 65.920 65.276 0.644 RESID 59 (V): CB 30.785 30.785 31.354 -0.569 RESID 59 (V): H 7.819 7.819 7.408 0.411 RESID 60 (G): N 106.521 106.521 108.127 -1.606 RESID 60 (G): C 175.923 175.923 175.540 0.383 RESID 60 (G): CA 45.982 45.982 47.178 -1.196 RESID 60 (G): H 7.540 7.540 8.238 -0.698 RESID 61 (D): N 123.066 123.066 123.035 0.031 RESID 61 (D): HA 4.261 4.261 4.535 -0.274 RESID 61 (D): C 178.537 178.537 178.490 0.047 RESID 61 (D): CA 56.907 56.907 56.974 -0.067 RESID 61 (D): CB 39.654 39.654 40.482 -0.828 RESID 61 (D): H 8.197 8.197 8.378 -0.181 RESID 62 (C): N 121.005 121.005 118.826 2.179 RESID 62 (C): C 177.083 177.083 177.571 -0.488 RESID 62 (C): CA 62.380 62.380 64.489 -2.109 RESID 62 (C): CB 26.011 26.011 27.693 -1.682 RESID 62 (C): H 7.858 7.858 7.634 0.224 RESID 63 (F): N 119.362 119.362 119.153 0.209 RESID 63 (F): HA 4.117 4.117 4.229 -0.112 RESID 63 (F): C 178.081 178.081 178.177 -0.096 RESID 63 (F): CA 57.843 57.843 62.249 -4.406 RESID 63 (F): CB 36.605 36.605 38.218 -1.613 RESID 63 (F): H 8.530 8.530 8.897 -0.367 RESID 64 (Q): N 118.829 118.829 119.709 -0.880 RESID 64 (Q): HA 4.199 4.199 4.221 -0.022 RESID 64 (Q): C 177.645 177.645 178.140 -0.495 RESID 64 (Q): CA 59.094 59.094 59.487 -0.393 RESID 64 (Q): CB 28.337 28.337 28.627 -0.290 RESID 64 (Q): H 8.236 8.236 8.859 -0.623 RESID 65 (D): N 120.234 120.234 120.338 -0.104 RESID 65 (D): HA 4.481 4.481 4.332 0.149 RESID 65 (D): CA 57.301 57.301 57.204 0.097 RESID 65 (D): CB 40.773 40.773 40.472 0.300 RESID 65 (D): H 8.257 8.257 8.223 0.034 RESID 66 (Y): HA 4.598 4.598 4.363 0.235 RESID 66 (Y): C 178.524 178.524 178.598 -0.074 RESID 66 (Y): CA 60.355 60.355 61.033 -0.678 RESID 66 (Y): CB 37.796 37.796 38.348 -0.552 RESID 67 (Y): N 122.741 122.741 120.830 1.911 RESID 67 (Y): HA 4.044 4.044 4.185 -0.141 RESID 67 (Y): C 178.220 178.220 177.240 0.980 RESID 67 (Y): CA 61.726 61.726 62.141 -0.415 RESID 67 (Y): CB 38.932 38.932 38.521 0.411 RESID 67 (Y): H 9.083 9.083 8.877 0.206 RESID 68 (N): N 118.530 118.530 115.815 2.715 RESID 68 (N): HA 4.378 4.378 4.505 -0.127 RESID 68 (N): C 176.633 176.633 178.052 -1.419 RESID 68 (N): CA 55.293 55.293 55.497 -0.204 RESID 68 (N): CB 37.860 37.860 38.871 -1.011 RESID 68 (N): H 8.796 8.796 8.560 0.236 RESID 69 (T): N 114.328 114.328 111.637 2.691 RESID 69 (T): HA 3.872 3.872 4.099 -0.227 RESID 69 (T): C 174.832 174.832 174.935 -0.103 RESID 69 (T): CA 65.224 65.224 65.141 0.083 RESID 69 (T): CB 69.484 69.484 68.707 0.777 RESID 69 (T): H 7.960 7.960 7.719 0.241 RESID 70 (F): N 118.107 118.107 120.008 -1.901 RESID 70 (F): HA 4.626 4.626 4.751 -0.125 RESID 70 (F): C 176.495 176.495 174.912 1.583 RESID 70 (F): CA 58.409 58.409 57.509 0.900 RESID 70 (F): CB 40.742 40.742 39.844 0.898 RESID 70 (F): H 8.591 8.591 7.977 0.614 RESID 71 (G): N 109.309 109.309 108.628 0.681 RESID 71 (G): CA 44.684 44.684 45.099 -0.415 RESID 71 (G): H 7.893 7.893 7.246 0.647 RESID 72 (P): HA 4.691 4.691 4.597 0.094 RESID 72 (P): C 177.772 177.772 176.972 0.800 RESID 72 (P): CA 63.458 63.458 62.437 1.021 RESID 72 (P): CB 31.823 31.823 32.623 -0.800 RESID 73 (E): N 117.421 117.421 122.867 -5.446 RESID 73 (E): HA 4.061 4.061 4.138 -0.077 RESID 73 (E): C 177.236 177.236 177.661 -0.425 RESID 73 (E): CA 58.570 58.570 58.511 0.058 RESID 73 (E): CB 28.853 28.853 29.390 -0.537 RESID 73 (E): H 8.595 8.595 8.666 -0.071 RESID 74 (K): N 116.846 116.846 120.049 -3.203 RESID 74 (K): HA 4.381 4.381 4.244 0.137 RESID 74 (K): C 175.662 175.662 175.680 -0.018 RESID 74 (K): CA 55.263 55.263 56.736 -1.473 RESID 74 (K): CB 33.891 33.891 32.338 1.553 RESID 74 (K): H 7.493 7.493 8.126 -0.633 RESID 75 (V): N 118.056 118.056 119.726 -1.670 RESID 75 (V): HA 4.423 4.423 3.959 0.464 RESID 75 (V): CA 58.438 58.438 61.939 -3.501 RESID 75 (V): CB 33.763 33.763 31.160 2.603 RESID 75 (V): H 7.342 7.342 7.701 -0.359 RESID 76 (P): HA 4.585 4.585 4.510 0.075 RESID 76 (P): C 178.543 178.543 177.620 0.923 RESID 76 (P): CA 61.911 61.911 62.812 -0.901 RESID 76 (P): CB 32.035 32.035 32.529 -0.494 RESID 77 (V): N 119.825 119.825 125.927 -6.102 RESID 77 (V): HA 3.921 3.921 3.946 -0.025 RESID 77 (V): CA 65.316 65.316 64.461 0.855 RESID 77 (V): CB 31.316 31.316 31.180 0.136 RESID 77 (V): H 8.604 8.604 8.539 0.065 RESID 78 (T): N 109.390 109.390 113.285 -3.895 RESID 78 (T): HA 3.914 3.914 4.080 -0.166 RESID 78 (T): C 175.732 175.732 176.424 -0.692 RESID 78 (T): CA 62.803 62.803 65.557 -2.754 RESID 78 (T): CB 68.357 68.357 67.880 0.477 RESID 78 (T): H 7.380 7.380 8.382 -1.002 RESID 79 (A): N 123.661 123.661 124.384 -0.723 RESID 79 (A): HA 4.001 4.001 4.070 -0.069 RESID 79 (A): C 179.527 179.527 178.991 0.536 RESID 79 (A): CA 55.091 55.091 54.521 0.570 RESID 79 (A): CB 17.561 17.561 17.811 -0.250 RESID 79 (A): H 7.811 7.811 7.465 0.346 RESID 80 (F): N 114.258 114.258 118.491 -4.233 RESID 80 (F): HA 4.452 4.452 3.840 0.612 RESID 80 (F): C 178.586 178.586 177.057 1.529 RESID 80 (F): CA 61.656 61.656 60.096 1.560 RESID 80 (F): CB 37.694 37.694 38.995 -1.301 RESID 80 (F): H 7.306 7.306 8.966 -1.660 RESID 81 (S): N 116.865 116.865 115.268 1.597 RESID 81 (S): CA 61.824 61.824 62.395 -0.571 RESID 81 (S): H 7.733 7.733 7.924 -0.191 RESID 82 (Y): N 121.932 121.932 121.740 0.192 RESID 82 (Y): HA 4.133 4.133 4.218 -0.085 RESID 82 (Y): C 177.701 177.701 178.065 -0.364 RESID 82 (Y): CA 60.027 60.027 62.365 -2.338 RESID 82 (Y): CB 34.104 34.104 38.086 -3.982 RESID 82 (Y): H 8.151 8.151 7.433 0.718 RESID 83 (W): N 120.817 120.817 118.273 2.544 RESID 83 (W): HA 4.436 4.436 4.394 0.042 RESID 83 (W): CA 63.975 63.975 58.814 5.161 RESID 83 (W): CB 28.557 28.557 28.273 0.284 RESID 83 (W): H 8.645 8.645 7.921 0.724 RESID 84 (N): HA 4.230 4.230 4.352 -0.122 RESID 84 (N): C 176.140 176.140 177.839 -1.699 RESID 84 (N): CA 56.683 56.683 56.132 0.551 RESID 84 (N): CB 39.116 39.116 37.758 1.358 RESID 85 (L): N 121.884 121.884 122.042 -0.158 RESID 85 (L): HA 4.054 4.054 4.165 -0.111 RESID 85 (L): C 178.369 178.369 178.518 -0.149 RESID 85 (L): CA 58.228 58.228 57.820 0.408 RESID 85 (L): CB 41.576 41.576 41.939 -0.363 RESID 85 (L): H 7.751 7.751 7.708 0.043 RESID 86 (I): N 116.825 116.825 119.195 -2.370 RESID 86 (I): HA 3.462 3.462 3.698 -0.236 RESID 86 (I): C 176.809 176.809 178.029 -1.220 RESID 86 (I): CA 61.345 61.345 65.583 -4.238 RESID 86 (I): CB 34.099 34.099 37.809 -3.710 RESID 86 (I): H 7.952 7.952 8.755 -0.803 RESID 87 (K): N 121.846 121.846 120.431 1.415 RESID 87 (K): HA 3.231 3.231 3.985 -0.754 RESID 87 (K): C 177.221 177.221 178.493 -1.272 RESID 87 (K): CA 60.033 60.033 60.001 0.032 RESID 87 (K): CB 31.005 31.005 32.312 -1.307 RESID 87 (K): H 7.876 7.876 8.069 -0.193 RESID 88 (E): N 116.331 116.331 119.882 -3.551 RESID 88 (E): HA 3.861 3.861 4.181 -0.320 RESID 88 (E): C 178.810 178.810 178.806 0.004 RESID 88 (E): CA 58.949 58.949 58.494 0.455 RESID 88 (E): CB 29.221 29.221 29.071 0.150 RESID 88 (E): H 7.679 7.679 7.773 -0.094 RESID 89 (L): N 118.090 118.090 121.962 -3.872 RESID 89 (L): HA 3.909 3.909 4.101 -0.192 RESID 89 (L): CA 57.688 57.688 58.027 -0.339 RESID 89 (L): CB 41.436 41.436 41.499 -0.063 RESID 89 (L): H 7.441 7.441 8.246 -0.805 RESID 90 (I): HA 3.344 3.344 3.756 -0.412 RESID 90 (I): CA 65.082 65.082 64.295 0.787 RESID 90 (I): CB 37.556 37.556 38.014 -0.458 RESID 91 (D): HA 3.894 3.894 4.432 -0.538 RESID 91 (D): CA 57.678 57.678 55.214 2.464 RESID 91 (D): CB 40.546 40.546 41.286 -0.740 RESID 92 (K): N 119.422 119.422 120.583 -1.161 RESID 92 (K): CA 54.600 54.600 57.447 -2.847 RESID 92 (K): CB 32.014 32.014 32.901 -0.887 RESID 92 (K): H 7.903 7.903 7.832 0.071 RESID 93 (K): HA 4.541 4.541 4.236 0.305 RESID 93 (K): CA 55.202 55.202 58.386 -3.184 RESID 93 (K): CB 31.758 31.758 32.602 -0.845 RESID 94 (E): N 115.922 115.922 118.777 -2.855 RESID 94 (E): HA 4.283 4.283 4.476 -0.193 RESID 94 (E): C 175.613 175.613 175.345 0.268 RESID 94 (E): CA 56.296 56.296 55.680 0.616 RESID 94 (E): CB 29.415 29.415 28.862 0.553 RESID 94 (E): H 8.140 8.140 8.303 -0.163 RESID 95 (V): N 121.304 121.304 120.086 1.218 RESID 95 (V): HA 3.773 3.773 4.012 -0.239 RESID 95 (V): CA 62.257 62.257 62.407 -0.151 RESID 95 (V): CB 32.047 32.047 32.350 -0.303 RESID 95 (V): H 8.003 8.003 7.408 0.595 RESID 96 (N): H 7.518 7.518 8.621 -1.103 RESID 97 (P): HA 4.319 4.319 4.050 0.269 RESID 97 (P): C 179.088 179.088 178.349 0.739 RESID 97 (P): CA 64.963 64.963 65.484 -0.521 RESID 97 (P): CB 32.035 32.035 31.693 0.342 RESID 98 (Q): N 117.793 117.793 117.684 0.109 RESID 98 (Q): HA 3.952 3.952 4.131 -0.179 RESID 98 (Q): C 179.272 179.272 178.272 1.000 RESID 98 (Q): CA 55.691 55.691 58.993 -3.302 RESID 98 (Q): CB 28.378 28.378 28.191 0.187 RESID 98 (Q): H 8.351 8.351 8.700 -0.349 RESID 99 (V): N 121.247 121.247 119.393 1.854 RESID 99 (V): HA 3.440 3.440 3.660 -0.220 RESID 99 (V): CA 67.776 67.776 66.037 1.740 RESID 99 (V): CB 31.574 31.574 31.650 -0.076 RESID 99 (V): H 7.901 7.901 7.896 0.005 RESID 101 (A): HA 4.218 4.218 4.124 0.094 RESID 101 (A): C 179.599 179.599 179.298 0.301 RESID 101 (A): CA 54.685 54.685 54.853 -0.168 RESID 101 (A): CB 17.562 17.562 17.977 -0.414 RESID 102 (A): N 119.533 119.533 121.369 -1.836 RESID 102 (A): HA 4.005 4.005 4.404 -0.399 RESID 102 (A): C 180.970 180.970 179.384 1.586 RESID 102 (A): CA 55.013 55.013 54.075 0.938 RESID 102 (A): CB 17.422 17.422 18.279 -0.857 RESID 102 (A): H 7.559 7.559 7.885 -0.326 RESID 103 (V): N 122.669 122.669 117.935 4.734 RESID 103 (V): HA 4.087 4.087 3.751 0.336 RESID 103 (V): C 175.666 175.666 176.766 -1.100 RESID 103 (V): CA 61.850 61.850 64.857 -3.007 RESID 103 (V): CB 32.576 32.576 30.894 1.682 RESID 103 (V): H 8.851 8.851 7.738 1.113 RESID 104 (A): N 128.048 128.048 120.340 7.708 RESID 104 (A): HA 4.288 4.288 4.145 0.143 RESID 104 (A): C 177.344 177.344 178.207 -0.863 RESID 104 (A): CA 52.194 52.194 53.145 -0.952 RESID 104 (A): CB 19.021 19.021 19.148 -0.127 RESID 104 (A): H 8.374 8.374 7.361 1.013 RESID 105 (Q): N 120.285 120.285 118.649 1.636 RESID 105 (Q): HA 4.281 4.281 4.173 0.108 RESID 105 (Q): CA 55.656 55.656 56.184 -0.529 RESID 105 (Q): CB 32.581 32.581 27.377 5.204 RESID 105 (Q): H 8.374 8.374 7.817 0.557 RESID 106 (T): HA 4.293 4.293 4.096 0.197 RESID 106 (T): C 174.384 174.384 175.281 -0.897 RESID 106 (T): CA 61.663 61.663 64.882 -3.219 RESID 106 (T): CB 69.458 69.458 69.302 0.156 RESID 107 (E): N 122.744 122.744 120.507 2.237 RESID 107 (E): HA 4.241 4.241 4.528 -0.287 RESID 107 (E): C 176.331 176.331 175.088 1.243 RESID 107 (E): CA 56.621 56.621 55.339 1.282 RESID 107 (E): CB 30.004 30.004 31.705 -1.701 RESID 107 (E): H 8.415 8.415 8.251 0.164 RESID 108 (E): N 121.993 121.993 122.248 -0.255 RESID 108 (E): HA 4.184 4.184 4.267 -0.083 RESID 108 (E): C 176.404 176.404 178.293 -1.889 RESID 108 (E): CA 56.721 56.721 56.251 0.470 RESID 108 (E): CB 29.770 29.770 30.400 -0.630 RESID 108 (E): H 8.334 8.334 8.582 -0.248 RESID 109 (I): N 122.204 122.204 121.211 0.993 RESID 109 (I): HA 4.052 4.052 3.854 0.198 RESID 109 (I): C 176.261 176.261 175.645 0.616 RESID 109 (I): CA 61.245 61.245 63.432 -2.187 RESID 109 (I): CB 38.157 38.157 37.701 0.456 RESID 109 (I): H 8.068 8.068 8.726 -0.658 RESID 110 (L): N 125.608 125.608 119.376 6.232 RESID 110 (L): HA 4.295 4.295 4.414 -0.119 RESID 110 (L): C 177.275 177.275 176.328 0.947 RESID 110 (L): CA 55.103 55.103 54.361 0.742 RESID 110 (L): CB 41.929 41.929 41.936 -0.007 RESID 110 (L): H 8.187 8.187 7.432 0.755 RESID 111 (K): N 122.154 122.154 120.367 1.787 RESID 111 (K): HA 4.278 4.278 4.467 -0.189 RESID 111 (K): C 176.606 176.606 175.524 1.082 RESID 111 (K): CA 56.125 56.125 55.875 0.250 RESID 111 (K): CB 32.423 32.423 34.221 -1.798 RESID 111 (K): H 8.206 8.206 7.878 0.328 RESID 112 (S): N 116.381 116.381 123.333 -6.952 RESID 112 (S): HA 4.395 4.395 4.601 -0.206 RESID 112 (S): C 175.168 175.168 175.313 -0.145 RESID 112 (S): CA 58.456 58.456 57.831 0.625 RESID 112 (S): CB 63.495 63.495 63.640 -0.145 RESID 112 (S): H 8.217 8.217 8.250 -0.033 RESID 113 (N): N 119.799 119.799 120.799 -1.000 RESID 113 (N): HA 4.699 4.699 4.635 0.064 RESID 113 (N): C 175.552 175.552 175.270 0.282 RESID 113 (N): CA 53.592 53.592 54.462 -0.870 RESID 113 (N): CB 38.772 38.772 38.999 -0.228 RESID 113 (N): H 7.950 7.950 8.507 -0.557 RESID 114 (S): N 115.430 115.430 113.992 1.438 RESID 114 (S): HA 4.382 4.382 4.710 -0.328 RESID 114 (S): C 174.558 174.558 172.749 1.809 RESID 114 (S): CA 58.919 58.919 57.592 1.327 RESID 114 (S): CB 63.494 63.494 65.299 -1.804 RESID 114 (S): H 7.970 7.970 7.947 0.024 RESID 115 (Q): N 121.973 121.973 123.966 -1.993 RESID 115 (Q): HA 4.347 4.347 4.393 -0.046 RESID 115 (Q): C 176.246 176.246 176.217 0.029 RESID 115 (Q): CA 56.036 56.036 55.389 0.647 RESID 115 (Q): CB 29.196 29.196 28.231 0.965 RESID 115 (Q): H 8.382 8.382 8.783 -0.401 RESID 116 (T): N 114.701 114.701 118.805 -4.104 RESID 116 (T): HA 4.238 4.238 4.023 0.215 RESID 116 (T): C 174.276 174.276 175.225 -0.949 RESID 116 (T): CA 62.221 62.221 65.040 -2.819 RESID 116 (T): CB 69.405 69.405 68.963 0.441 RESID 116 (T): H 8.070 8.070 8.045 0.025 RESID 117 (D): N 122.566 122.566 119.733 2.833 RESID 117 (D): HA 4.575 4.575 4.501 0.074 RESID 117 (D): C 176.241 176.241 175.392 0.849 RESID 117 (D): CA 54.286 54.286 56.118 -1.832 RESID 117 (D): CB 40.609 40.609 40.982 -0.373 RESID 117 (D): H 8.288 8.288 8.568 -0.280 RESID 118 (L): N 122.118 122.118 119.842 2.276 RESID 118 (L): HA 4.163 4.163 4.554 -0.391 RESID 118 (L): C 177.637 177.637 175.685 1.952 RESID 118 (L): CA 55.475 55.475 53.802 1.673 RESID 118 (L): CB 41.964 41.964 43.764 -1.800 RESID 118 (L): H 8.088 8.088 7.733 0.355 RESID 119 (E): N 119.527 119.527 123.512 -3.985 RESID 119 (E): HA 4.086 4.086 4.502 -0.416 RESID 119 (E): C 176.265 176.265 175.231 1.034 RESID 119 (E): CA 56.569 56.569 55.470 1.099 RESID 119 (E): CB 29.486 29.486 31.224 -1.738 RESID 119 (E): H 8.134 8.134 8.461 -0.327 RESID 120 (H): N 118.076 118.076 121.863 -3.787 RESID 120 (H): HA 4.485 4.485 4.600 -0.115 RESID 120 (H): CA 55.422 55.422 55.233 0.189 RESID 120 (H): CB 28.628 28.628 31.211 -2.583 RESID 120 (H): H 8.134 8.134 8.396 -0.262 RESID 121 (H): N 119.323 119.323 120.243 -0.920 RESID 121 (H): HA 4.242 4.242 4.776 -0.534 RESID 121 (H): CA 56.732 56.732 55.711 1.021 RESID 121 (H): H 8.372 8.372 8.559 -0.187 RESID 122 (H): N 126.032 126.032 120.489 5.543 RESID 122 (H): CA 57.036 57.036 57.891 -0.855 RESID 122 (H): CB 29.923 29.923 30.180 -0.257 RESID 122 (H): H 7.900 7.900 8.653 -0.753 RESID 123 (H): N 121.012 121.012 115.802 5.210 RESID 123 (H): HA 4.595 4.595 4.858 -0.263 RESID 123 (H): CA 55.372 55.372 54.993 0.379 RESID 123 (H): CB 29.165 29.165 31.672 -2.507 RESID 123 (H): H 8.595 8.595 7.917 0.678 RESID 124 (H): N 120.343 120.343 121.083 -0.740 RESID 124 (H): CA 57.380 57.380 57.986 -0.606 RESID 124 (H): CB 35.491 35.491 30.607 4.884 RESID 124 (H): H 8.558 8.558 8.888 -0.330 N HA C CA CB H RESID 4 (E): -1.027 ----- -2.926 1.000 0.074 -0.171 RESID 5 (L): -7.004 -0.238 -0.233 -0.335 -0.848 0.367 RESID 6 (S): -5.862 -0.045 1.474 -0.888 1.377 0.096 RESID 7 (Q): -4.083 -0.080 ----- 0.433 ----- -0.014 RESID 8 (H): ----- ----- 1.038 ----- ----- ----- RESID 9 (E): 1.333 -0.143 -0.910 -1.782 -0.155 -0.243 RESID 10 (R): -0.676 0.080 0.041 -0.500 -1.212 1.239 RESID 11 (Y): 0.338 0.080 -0.945 -0.702 -0.195 -1.049 RESID 12 (V): 0.517 -0.382 -0.746 0.858 -0.688 0.600 RESID 13 (E): 1.533 0.243 -3.634 -3.104 -1.161 0.766 RESID 14 (Q): -0.779 -0.371 ----- -3.972 1.245 -1.049 RESID 15 (L): ----- 0.105 ----- 0.853 -0.177 ----- RESID 16 (K): ----- -0.117 -1.367 0.905 0.178 ----- RESID 17 (Q): -1.528 -0.164 ----- -0.247 -0.770 0.381 RESID 18 (A): ----- -0.157 -0.164 -0.086 -0.593 ----- RESID 19 (L): 0.310 -0.066 -3.681 0.908 -0.730 0.669 RESID 20 (K): -2.529 ----- -1.385 1.125 ----- 0.769 RESID 21 (T): 3.915 -0.072 -0.419 1.028 0.017 0.212 RESID 22 (R): -0.302 0.078 -0.834 -1.204 -0.627 -0.258 RESID 23 (G): 2.084 ----- 0.025 1.131 ----- 0.411 RESID 24 (V): -1.589 -0.293 0.486 1.324 -1.552 -0.059 RESID 25 (K): 4.212 -0.406 0.507 0.395 -1.475 0.230 RESID 26 (V): 1.451 -0.486 -0.556 -0.788 1.559 -0.919 RESID 27 (K): -0.203 -0.523 ----- 1.309 -4.752 0.062 RESID 28 (Y): ----- ----- ----- -4.925 -0.747 ----- RESID 29 (A): 0.736 -0.133 0.699 0.347 0.431 0.051 RESID 30 (D): -2.276 0.074 0.121 -1.825 -0.556 -1.880 RESID 31 (L): 3.144 -0.654 ----- -1.239 -0.937 0.151 RESID 32 (L): ----- -0.184 -0.265 0.076 -0.382 ----- RESID 33 (K): -0.614 0.093 1.361 0.054 -0.835 -0.387 RESID 34 (F): 2.425 ----- ----- -1.454 ----- -0.895 RESID 35 (F): ----- -0.235 -0.616 -0.337 -1.950 ----- RESID 36 (D): 0.762 ----- -1.750 1.285 -0.729 0.404 RESID 37 (F): 2.696 ----- 1.087 0.870 -0.651 -0.122 RESID 38 (V): 8.021 -0.452 -1.554 1.477 -0.768 0.937 RESID 39 (K): 0.421 -0.375 -1.334 0.851 0.181 0.056 RESID 40 (D): -1.591 -0.194 ----- 0.037 0.137 0.331 RESID 41 (T): 1.665 ----- 0.127 ----- ----- -0.472 RESID 42 (C): -1.809 ----- ----- -3.095 3.006 -1.463 RESID 43 (P): ----- -0.391 -0.170 1.163 -1.205 ----- RESID 44 (W): -4.129 -0.202 0.781 4.066 -1.348 -1.372 RESID 45 (F): 5.760 -0.117 ----- 4.828 -2.196 -0.297 RESID 46 (P): ----- -0.269 -0.189 0.575 -1.136 ----- RESID 47 (Q): -3.763 0.069 0.484 0.139 0.478 -1.469 RESID 48 (E): 0.536 -0.175 2.620 2.251 -1.684 0.401 RESID 49 (G): -3.055 ----- -2.221 1.685 ----- -0.248 RESID 50 (T): -0.045 -0.698 ----- 1.720 -1.036 -0.010 RESID 51 (I): ----- -0.305 -1.999 -2.103 -3.457 ----- RESID 52 (D): -4.133 0.051 0.801 -1.364 0.823 -0.430 RESID 53 (I): -3.365 0.219 -0.299 -0.346 -0.672 0.311 RESID 54 (K): 2.833 0.051 1.877 0.385 -0.046 -0.091 RESID 55 (R): 0.238 0.413 0.904 0.642 7.616 0.682 RESID 56 (W): 0.626 0.514 2.840 0.233 1.035 0.613 RESID 57 (R): 3.546 1.004 -0.725 0.441 -0.018 2.019 RESID 58 (R): 1.087 0.242 0.937 -0.115 -0.306 0.194 RESID 59 (V): 3.036 -0.269 -0.920 0.644 -0.569 0.411 RESID 60 (G): -1.606 ----- 0.383 -1.196 ----- -0.698 RESID 61 (D): 0.031 -0.274 0.047 -0.067 -0.828 -0.181 RESID 62 (C): 2.179 ----- -0.488 -2.109 -1.682 0.224 RESID 63 (F): 0.209 -0.112 -0.096 -4.406 -1.613 -0.367 RESID 64 (Q): -0.880 -0.022 -0.495 -0.393 -0.290 -0.623 RESID 65 (D): -0.104 0.149 ----- 0.097 0.300 0.034 RESID 66 (Y): ----- 0.235 -0.074 -0.678 -0.552 ----- RESID 67 (Y): 1.911 -0.141 0.980 -0.415 0.411 0.206 RESID 68 (N): 2.715 -0.127 -1.419 -0.204 -1.011 0.236 RESID 69 (T): 2.691 -0.227 -0.103 0.083 0.777 0.241 RESID 70 (F): -1.901 -0.125 1.583 0.900 0.898 0.614 RESID 71 (G): 0.681 ----- ----- -0.415 ----- 0.647 RESID 72 (P): ----- 0.094 0.800 1.021 -0.800 ----- RESID 73 (E): -5.446 -0.077 -0.425 0.058 -0.537 -0.071 RESID 74 (K): -3.203 0.137 -0.018 -1.473 1.553 -0.633 RESID 75 (V): -1.670 0.464 ----- -3.501 2.603 -0.359 RESID 76 (P): ----- 0.075 0.923 -0.901 -0.494 ----- RESID 77 (V): -6.102 -0.025 ----- 0.855 0.136 0.065 RESID 78 (T): -3.895 -0.166 -0.692 -2.754 0.477 -1.002 RESID 79 (A): -0.723 -0.069 0.536 0.570 -0.250 0.346 RESID 80 (F): -4.233 0.612 1.529 1.560 -1.301 -1.660 RESID 81 (S): 1.597 ----- ----- -0.571 ----- -0.191 RESID 82 (Y): 0.192 -0.085 -0.364 -2.338 -3.982 0.718 RESID 83 (W): 2.544 0.042 ----- 5.161 0.284 0.724 RESID 84 (N): ----- -0.122 -1.699 0.551 1.358 ----- RESID 85 (L): -0.158 -0.111 -0.149 0.408 -0.363 0.043 RESID 86 (I): -2.370 -0.236 -1.220 -4.238 -3.710 -0.803 RESID 87 (K): 1.415 -0.754 -1.272 0.032 -1.307 -0.193 RESID 88 (E): -3.551 -0.320 0.004 0.455 0.150 -0.094 RESID 89 (L): -3.872 -0.192 ----- -0.339 -0.063 -0.805 RESID 90 (I): ----- -0.412 ----- 0.787 -0.458 ----- RESID 91 (D): ----- -0.538 ----- 2.464 -0.740 ----- RESID 92 (K): -1.161 ----- ----- -2.847 -0.887 0.071 RESID 93 (K): ----- 0.305 ----- -3.184 -0.845 ----- RESID 94 (E): -2.855 -0.193 0.268 0.616 0.553 -0.163 RESID 95 (V): 1.218 -0.239 ----- -0.151 -0.303 0.595 RESID 96 (N): ----- ----- ----- ----- ----- -1.103 RESID 97 (P): ----- 0.269 0.739 -0.521 0.342 ----- RESID 98 (Q): 0.109 -0.179 1.000 -3.302 0.187 -0.349 RESID 99 (V): 1.854 -0.220 ----- 1.740 -0.076 0.005 RESID 101 (A): ----- 0.094 0.301 -0.168 -0.414 ----- RESID 102 (A): -1.836 -0.399 1.586 0.938 -0.857 -0.326 RESID 103 (V): 4.734 0.336 -1.100 -3.007 1.682 1.113 RESID 104 (A): 7.708 0.143 -0.863 -0.952 -0.127 1.013 RESID 105 (Q): 1.636 0.108 ----- -0.529 5.204 0.557 RESID 106 (T): ----- 0.197 -0.897 -3.219 0.156 ----- RESID 107 (E): 2.237 -0.287 1.243 1.282 -1.701 0.164 RESID 108 (E): -0.255 -0.083 -1.889 0.470 -0.630 -0.248 RESID 109 (I): 0.993 0.198 0.616 -2.187 0.456 -0.658 RESID 110 (L): 6.232 -0.119 0.947 0.742 -0.007 0.755 RESID 111 (K): 1.787 -0.189 1.082 0.250 -1.798 0.328 RESID 112 (S): -6.952 -0.206 -0.145 0.625 -0.145 -0.033 RESID 113 (N): -1.000 0.064 0.282 -0.870 -0.228 -0.557 RESID 114 (S): 1.438 -0.328 1.809 1.327 -1.804 0.024 RESID 115 (Q): -1.993 -0.046 0.029 0.647 0.965 -0.401 RESID 116 (T): -4.104 0.215 -0.949 -2.819 0.441 0.025 RESID 117 (D): 2.833 0.074 0.849 -1.832 -0.373 -0.280 RESID 118 (L): 2.276 -0.391 1.952 1.673 -1.800 0.355 RESID 119 (E): -3.985 -0.416 1.034 1.099 -1.738 -0.327 RESID 120 (H): -3.787 -0.115 ----- 0.189 -2.583 -0.262 RESID 121 (H): -0.920 -0.534 ----- 1.021 ----- -0.187 RESID 122 (H): 5.543 ----- ----- -0.855 -0.257 -0.753 RESID 123 (H): 5.210 -0.263 ----- 0.379 -2.507 0.678 RESID 124 (H): -0.740 ----- ----- -0.606 4.884 -0.330 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 100 Average Difference: 0.022 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 107 Average Difference: 0.088 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 89 Average Difference: 0.052 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.713 ppm Count: 118 Average Difference: 0.164 +/- 1.712 ppm DATA CS_STAT_INFO CB RMS: 1.626 ppm Count: 108 Average Difference: 0.308 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 101 Average Difference: 0.035 +/- 0.650 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 119.550 2.678 RESID 3 (Q): HA 3.896 3.896 3.827 0.069 RESID 3 (Q): C 178.672 178.672 176.179 2.493 RESID 3 (Q): CA 58.794 58.794 58.578 0.216 RESID 3 (Q): H 9.310 9.310 8.671 0.639 RESID 4 (E): N 119.529 119.529 119.604 -0.075 RESID 4 (E): C 175.504 175.504 177.950 -2.446 RESID 4 (E): CA 59.561 59.561 58.558 1.003 RESID 4 (E): CB 28.876 28.876 29.357 -0.481 RESID 4 (E): H 8.489 8.489 8.504 -0.015 RESID 5 (L): N 114.832 114.832 115.555 -0.723 RESID 5 (L): HA 3.716 3.716 4.835 -1.119 RESID 5 (L): C 178.276 178.276 178.615 -0.339 RESID 5 (L): CA 57.813 57.813 57.229 0.584 RESID 5 (L): CB 40.844 40.844 42.047 -1.203 RESID 5 (L): H 8.210 8.210 7.787 0.423 RESID 6 (S): N 109.726 109.726 116.570 -6.844 RESID 6 (S): HA 4.127 4.127 4.029 0.098 RESID 6 (S): C 178.508 178.508 177.030 1.478 RESID 6 (S): CA 60.401 60.401 62.279 -1.877 RESID 6 (S): CB 63.535 63.535 62.284 1.251 RESID 6 (S): H 8.247 8.247 8.883 -0.636 RESID 7 (Q): N 117.203 117.203 119.650 -2.447 RESID 7 (Q): HA 4.026 4.026 4.057 -0.031 RESID 7 (Q): CA 58.474 58.474 58.579 -0.105 RESID 7 (Q): H 8.719 8.719 8.242 0.477 RESID 8 (H): C 178.622 178.622 178.036 0.586 RESID 9 (E): N 120.357 120.357 118.976 1.381 RESID 9 (E): HA 3.969 3.969 4.075 -0.106 RESID 9 (E): C 178.408 178.408 179.172 -0.764 RESID 9 (E): CA 58.244 58.244 59.333 -1.089 RESID 9 (E): CB 29.013 29.013 29.230 -0.217 RESID 9 (E): H 7.701 7.701 8.761 -1.060 RESID 10 (R): N 118.791 118.791 118.945 -0.154 RESID 10 (R): HA 4.124 4.124 4.097 0.027 RESID 10 (R): C 178.599 178.599 178.708 -0.109 RESID 10 (R): CA 58.633 58.633 59.162 -0.529 RESID 10 (R): CB 29.005 29.005 30.313 -1.308 RESID 10 (R): H 8.910 8.910 8.576 0.334 RESID 11 (Y): N 121.239 121.239 120.672 0.567 RESID 11 (Y): HA 4.186 4.186 4.102 0.084 RESID 11 (Y): C 176.644 176.644 177.307 -0.663 RESID 11 (Y): CA 61.311 61.311 60.904 0.407 RESID 11 (Y): CB 37.956 37.956 38.080 -0.124 RESID 11 (Y): H 7.562 7.562 7.727 -0.165 RESID 12 (V): N 119.249 119.249 117.318 1.931 RESID 12 (V): HA 3.119 3.119 3.453 -0.334 RESID 12 (V): C 177.275 177.275 178.194 -0.919 RESID 12 (V): CA 66.925 66.925 65.961 0.964 RESID 12 (V): CB 30.981 30.981 31.628 -0.646 RESID 12 (V): H 8.087 8.087 7.556 0.531 RESID 13 (E): N 119.569 119.569 118.554 1.015 RESID 13 (E): HA 4.213 4.213 3.982 0.231 RESID 13 (E): C 175.207 175.207 179.011 -3.804 RESID 13 (E): CA 55.971 55.971 59.148 -3.177 RESID 13 (E): CB 28.439 28.439 29.444 -1.005 RESID 13 (E): H 8.312 8.312 8.012 0.300 RESID 14 (Q): N 119.375 119.375 119.126 0.249 RESID 14 (Q): HA 3.657 3.657 4.022 -0.365 RESID 14 (Q): CA 54.294 54.294 58.894 -4.600 RESID 14 (Q): CB 29.681 29.681 28.267 1.413 RESID 14 (Q): H 7.690 7.690 8.472 -0.782 RESID 15 (L): HA 3.865 3.865 4.115 -0.250 RESID 15 (L): CA 58.177 58.177 57.199 0.978 RESID 15 (L): CB 40.693 40.693 41.273 -0.580 RESID 16 (K): HA 3.737 3.737 3.831 -0.094 RESID 16 (K): C 177.817 177.817 179.314 -1.497 RESID 16 (K): CA 60.352 60.352 59.555 0.797 RESID 16 (K): CB 32.106 32.106 31.965 0.141 RESID 17 (Q): N 117.498 117.498 118.565 -1.067 RESID 17 (Q): HA 3.864 3.864 3.942 -0.078 RESID 17 (Q): CA 58.307 58.307 58.778 -0.471 RESID 17 (Q): CB 27.788 27.788 28.646 -0.859 RESID 17 (Q): H 7.862 7.862 8.542 -0.680 RESID 18 (A): HA 3.793 3.793 4.048 -0.255 RESID 18 (A): C 179.147 179.147 179.610 -0.463 RESID 18 (A): CA 54.792 54.792 54.690 0.102 RESID 18 (A): CB 17.693 17.693 18.213 -0.520 RESID 19 (L): N 117.278 117.278 117.418 -0.140 RESID 19 (L): HA 3.784 3.784 4.046 -0.262 RESID 19 (L): C 174.935 174.935 178.485 -3.550 RESID 19 (L): CA 57.731 57.731 56.485 1.246 RESID 19 (L): CB 40.703 40.703 41.872 -1.169 RESID 19 (L): H 8.168 8.168 7.413 0.755 RESID 20 (K): N 118.025 118.025 120.934 -2.909 RESID 20 (K): C 177.982 177.982 179.393 -1.411 RESID 20 (K): CA 60.439 60.439 59.368 1.071 RESID 20 (K): H 8.345 8.345 7.787 0.558 RESID 21 (T): N 116.345 116.345 112.968 3.377 RESID 21 (T): HA 4.126 4.126 4.117 0.009 RESID 21 (T): C 175.469 175.469 176.181 -0.712 RESID 21 (T): CA 64.643 64.643 64.694 -0.051 RESID 21 (T): CB 68.652 68.652 68.850 -0.198 RESID 21 (T): H 7.896 7.896 7.804 0.092 RESID 22 (R): N 118.792 118.792 119.028 -0.236 RESID 22 (R): HA 4.375 4.375 4.175 0.200 RESID 22 (R): C 176.364 176.364 176.850 -0.486 RESID 22 (R): CA 54.157 54.157 55.604 -1.447 RESID 22 (R): CB 29.453 29.453 29.834 -0.381 RESID 22 (R): H 7.317 7.317 7.677 -0.360 RESID 23 (G): N 108.428 108.428 106.149 2.279 RESID 23 (G): C 174.154 174.154 174.112 0.042 RESID 23 (G): CA 45.953 45.953 44.862 1.091 RESID 23 (G): H 7.881 7.881 7.710 0.171 RESID 24 (V): N 117.319 117.319 119.371 -2.052 RESID 24 (V): HA 4.036 4.036 4.390 -0.354 RESID 24 (V): C 175.601 175.601 175.646 -0.045 RESID 24 (V): CA 61.635 61.635 61.072 0.563 RESID 24 (V): CB 32.589 32.589 34.260 -1.671 RESID 24 (V): H 7.431 7.431 7.547 -0.116 RESID 25 (K): N 127.424 127.424 122.161 5.263 RESID 25 (K): HA 4.336 4.336 4.733 -0.397 RESID 25 (K): C 175.550 175.550 174.918 0.632 RESID 25 (K): CA 55.811 55.811 55.359 0.452 RESID 25 (K): CB 32.269 32.269 34.077 -1.808 RESID 25 (K): H 8.665 8.665 8.345 0.320 RESID 26 (V): N 120.764 120.764 119.430 1.334 RESID 26 (V): HA 4.140 4.140 4.546 -0.406 RESID 26 (V): C 174.206 174.206 174.929 -0.723 RESID 26 (V): CA 60.316 60.316 60.683 -0.367 RESID 26 (V): CB 33.920 33.920 33.963 -0.043 RESID 26 (V): H 7.545 7.545 8.208 -0.663 RESID 27 (K): N 125.707 125.707 123.137 2.570 RESID 27 (K): HA 4.115 4.115 4.583 -0.468 RESID 27 (K): CA 55.211 55.211 54.356 0.855 RESID 27 (K): CB 31.930 31.930 34.141 -2.211 RESID 27 (K): H 8.608 8.608 8.025 0.583 RESID 28 (Y): CA 56.418 56.418 61.722 -5.304 RESID 28 (Y): CB 37.036 37.036 36.930 0.106 RESID 29 (A): N 120.712 120.712 121.174 -0.462 RESID 29 (A): HA 3.712 3.712 4.037 -0.325 RESID 29 (A): C 180.210 180.210 179.688 0.522 RESID 29 (A): CA 54.911 54.911 54.686 0.225 RESID 29 (A): CB 18.034 18.034 17.519 0.515 RESID 29 (A): H 8.326 8.326 8.443 -0.117 RESID 30 (D): N 117.166 117.166 119.402 -2.236 RESID 30 (D): HA 4.379 4.379 4.439 -0.060 RESID 30 (D): C 178.427 178.427 178.628 -0.201 RESID 30 (D): CA 56.459 56.459 57.358 -0.898 RESID 30 (D): CB 39.962 39.962 40.265 -0.303 RESID 30 (D): H 6.913 6.913 8.570 -1.657 RESID 31 (L): N 123.105 123.105 120.356 2.749 RESID 31 (L): HA 3.491 3.491 4.161 -0.670 RESID 31 (L): CA 56.841 56.841 58.038 -1.196 RESID 31 (L): CB 40.888 40.888 41.951 -1.063 RESID 31 (L): H 7.543 7.543 7.558 -0.015 RESID 32 (L): HA 3.611 3.611 3.973 -0.362 RESID 32 (L): C 179.120 179.120 179.742 -0.622 RESID 32 (L): CA 58.103 58.103 58.072 0.031 RESID 32 (L): CB 40.594 40.594 41.377 -0.783 RESID 33 (K): N 118.074 118.074 118.939 -0.865 RESID 33 (K): HA 4.202 4.202 4.207 -0.005 RESID 33 (K): C 180.044 180.044 179.062 0.982 RESID 33 (K): CA 59.081 59.081 59.029 0.052 RESID 33 (K): CB 31.735 31.735 32.887 -1.152 RESID 33 (K): H 7.189 7.189 7.761 -0.572 RESID 34 (F): N 122.977 122.977 120.557 2.420 RESID 34 (F): CA 60.402 60.402 61.899 -1.497 RESID 34 (F): H 7.768 7.768 8.893 -1.125 RESID 35 (F): HA 3.800 3.800 4.167 -0.367 RESID 35 (F): C 176.355 176.355 177.372 -1.017 RESID 35 (F): CA 61.813 61.813 61.564 0.249 RESID 35 (F): CB 37.164 37.164 38.966 -1.802 RESID 36 (D): N 119.969 119.969 119.692 0.277 RESID 36 (D): C 177.087 177.087 178.860 -1.773 RESID 36 (D): CA 58.278 58.278 56.551 1.727 RESID 36 (D): CB 39.578 39.578 40.656 -1.077 RESID 36 (D): H 8.338 8.338 7.946 0.392 RESID 37 (F): N 122.901 122.901 121.330 1.571 RESID 37 (F): C 178.788 178.788 176.620 2.168 RESID 37 (F): CA 61.416 61.416 60.201 1.215 RESID 37 (F): CB 38.369 38.369 39.077 -0.708 RESID 37 (F): H 7.860 7.860 8.102 -0.242 RESID 38 (V): N 122.329 122.329 114.513 7.816 RESID 38 (V): HA 3.100 3.100 3.279 -0.179 RESID 38 (V): C 176.147 176.147 177.497 -1.350 RESID 38 (V): CA 67.153 67.153 64.941 2.212 RESID 38 (V): CB 30.625 30.625 31.431 -0.806 RESID 38 (V): H 8.451 8.451 7.640 0.811 RESID 39 (K): N 118.837 118.837 119.385 -0.548 RESID 39 (K): HA 3.473 3.473 3.730 -0.257 RESID 39 (K): C 176.361 176.361 177.644 -1.283 RESID 39 (K): CA 59.519 59.519 58.631 0.888 RESID 39 (K): CB 31.628 31.628 31.768 -0.140 RESID 39 (K): H 7.581 7.581 7.956 -0.375 RESID 40 (D): N 116.210 116.210 118.061 -1.851 RESID 40 (D): HA 4.261 4.261 4.403 -0.142 RESID 40 (D): CA 56.580 56.580 56.529 0.051 RESID 40 (D): CB 40.977 40.977 41.026 -0.049 RESID 40 (D): H 8.052 8.052 7.660 0.392 RESID 41 (T): N 109.215 109.215 107.999 1.216 RESID 41 (T): C 174.559 174.559 174.770 -0.211 RESID 41 (T): H 7.232 7.232 7.463 -0.231 RESID 42 (C): N 117.927 117.927 121.713 -3.786 RESID 42 (C): CA 55.865 55.865 59.871 -4.006 RESID 42 (C): CB 28.500 28.500 26.512 1.988 RESID 42 (C): H 7.197 7.197 8.466 -1.269 RESID 43 (P): HA 3.987 3.987 4.375 -0.388 RESID 43 (P): C 176.688 176.688 176.905 -0.217 RESID 43 (P): CA 65.206 65.206 64.019 1.187 RESID 43 (P): CB 30.767 30.767 32.091 -1.324 RESID 44 (W): N 113.805 113.805 118.963 -5.158 RESID 44 (W): HA 4.361 4.361 4.577 -0.216 RESID 44 (W): C 176.982 176.982 175.604 1.378 RESID 44 (W): CA 61.758 61.758 57.940 3.818 RESID 44 (W): CB 27.771 27.771 28.013 -0.242 RESID 44 (W): H 6.632 6.632 7.942 -1.310 RESID 45 (F): N 123.019 123.019 118.819 4.200 RESID 45 (F): HA 4.043 4.043 4.129 -0.086 RESID 45 (F): CA 62.990 62.990 57.638 5.352 RESID 45 (F): CB 35.109 35.109 37.858 -2.749 RESID 45 (F): H 7.302 7.302 7.705 -0.403 RESID 46 (P): HA 4.015 4.015 4.287 -0.272 RESID 46 (P): C 176.462 176.462 176.300 0.162 RESID 46 (P): CA 64.582 64.582 63.506 1.076 RESID 46 (P): CB 30.254 30.254 31.584 -1.330 RESID 47 (Q): N 114.404 114.404 117.621 -3.217 RESID 47 (Q): HA 3.941 3.941 3.799 0.142 RESID 47 (Q): C 177.234 177.234 176.297 0.937 RESID 47 (Q): CA 58.328 58.328 58.203 0.125 RESID 47 (Q): CB 28.471 28.471 27.642 0.829 RESID 47 (Q): H 6.544 6.544 7.512 -0.968 RESID 48 (E): N 117.356 117.356 116.584 0.772 RESID 48 (E): HA 4.085 4.085 4.263 -0.178 RESID 48 (E): C 179.130 179.130 176.726 2.404 RESID 48 (E): CA 58.215 58.215 56.307 1.908 RESID 48 (E): CB 29.247 29.247 30.944 -1.697 RESID 48 (E): H 7.710 7.710 7.537 0.173 RESID 49 (G): N 105.456 105.456 108.575 -3.119 RESID 49 (G): C 171.006 171.006 173.448 -2.442 RESID 49 (G): CA 47.085 47.085 45.607 1.478 RESID 49 (G): H 7.296 7.296 7.583 -0.287 RESID 50 (T): N 114.015 114.015 112.839 1.176 RESID 50 (T): HA 4.248 4.248 4.718 -0.470 RESID 50 (T): CA 61.830 61.830 59.804 2.026 RESID 50 (T): CB 70.692 70.692 71.031 -0.339 RESID 50 (T): H 7.599 7.599 7.428 0.171 RESID 51 (I): HA 4.135 4.135 4.601 -0.466 RESID 51 (I): C 172.608 172.608 174.767 -2.159 RESID 51 (I): CA 59.075 59.075 61.774 -2.699 RESID 51 (I): CB 35.416 35.416 38.888 -3.471 RESID 52 (D): N 121.859 121.859 125.774 -3.915 RESID 52 (D): HA 4.625 4.625 4.781 -0.156 RESID 52 (D): C 175.770 175.770 175.382 0.388 RESID 52 (D): CA 51.634 51.634 53.191 -1.557 RESID 52 (D): CB 42.528 42.528 41.927 0.601 RESID 52 (D): H 7.176 7.176 8.548 -1.372 RESID 53 (I): N 119.549 119.549 122.011 -2.462 RESID 53 (I): HA 4.150 4.150 4.190 -0.040 RESID 53 (I): C 176.961 176.961 176.984 -0.023 RESID 53 (I): CA 61.899 61.899 62.542 -0.643 RESID 53 (I): CB 37.700 37.700 39.141 -1.441 RESID 53 (I): H 8.777 8.777 8.602 0.175 RESID 54 (K): N 123.515 123.515 120.903 2.612 RESID 54 (K): HA 4.116 4.116 4.034 0.082 RESID 54 (K): C 180.448 180.448 178.570 1.878 RESID 54 (K): CA 59.934 59.934 59.804 0.129 RESID 54 (K): CB 31.875 31.875 31.826 0.049 RESID 54 (K): H 8.106 8.106 8.237 -0.131 RESID 55 (R): N 120.371 120.371 119.891 0.480 RESID 55 (R): HA 4.422 4.422 3.958 0.464 RESID 55 (R): C 179.159 179.159 178.187 0.972 RESID 55 (R): CA 59.726 59.726 59.012 0.714 RESID 55 (R): CB 37.368 37.368 29.656 7.712 RESID 55 (R): H 9.183 9.183 8.513 0.670 RESID 56 (W): N 120.755 120.755 119.786 0.969 RESID 56 (W): HA 4.747 4.747 3.856 0.891 RESID 56 (W): C 179.954 179.954 176.791 3.163 RESID 56 (W): CA 60.105 60.105 59.581 0.524 RESID 56 (W): CB 29.997 29.997 28.767 1.230 RESID 56 (W): H 8.927 8.927 8.237 0.690 RESID 57 (R): N 122.194 122.194 118.469 3.725 RESID 57 (R): HA 4.406 4.406 3.126 1.280 RESID 57 (R): C 178.101 178.101 178.615 -0.514 RESID 57 (R): CA 60.198 60.198 59.160 1.038 RESID 57 (R): CB 29.585 29.585 29.407 0.178 RESID 57 (R): H 9.220 9.220 7.354 1.866 RESID 58 (R): N 120.674 120.674 119.565 1.109 RESID 58 (R): HA 4.186 4.186 3.898 0.288 RESID 58 (R): C 179.445 179.445 178.422 1.023 RESID 58 (R): CA 59.832 59.832 59.797 0.035 RESID 58 (R): CB 29.753 29.753 29.943 -0.190 RESID 58 (R): H 7.605 7.605 7.323 0.282 RESID 59 (V): N 121.833 121.833 118.976 2.857 RESID 59 (V): HA 3.675 3.675 3.943 -0.268 RESID 59 (V): C 176.565 176.565 177.741 -1.176 RESID 59 (V): CA 65.920 65.920 65.682 0.238 RESID 59 (V): CB 30.785 30.785 31.229 -0.444 RESID 59 (V): H 7.819 7.819 7.378 0.441 RESID 60 (G): N 106.521 106.521 107.946 -1.425 RESID 60 (G): C 175.923 175.923 175.747 0.176 RESID 60 (G): CA 45.982 45.982 46.937 -0.955 RESID 60 (G): H 7.540 7.540 7.906 -0.366 RESID 61 (D): N 123.066 123.066 123.564 -0.498 RESID 61 (D): HA 4.261 4.261 4.464 -0.203 RESID 61 (D): C 178.537 178.537 178.801 -0.264 RESID 61 (D): CA 56.907 56.907 57.276 -0.368 RESID 61 (D): CB 39.654 39.654 40.298 -0.644 RESID 61 (D): H 8.197 8.197 8.405 -0.208 RESID 62 (C): N 121.005 121.005 119.173 1.832 RESID 62 (C): C 177.083 177.083 176.973 0.110 RESID 62 (C): CA 62.380 62.380 64.698 -2.318 RESID 62 (C): CB 26.011 26.011 27.709 -1.698 RESID 62 (C): H 7.858 7.858 8.134 -0.276 RESID 63 (F): N 119.362 119.362 118.711 0.651 RESID 63 (F): HA 4.117 4.117 4.282 -0.165 RESID 63 (F): C 178.081 178.081 177.970 0.111 RESID 63 (F): CA 57.843 57.843 62.449 -4.606 RESID 63 (F): CB 36.605 36.605 38.794 -2.189 RESID 63 (F): H 8.530 8.530 8.069 0.461 RESID 64 (Q): N 118.829 118.829 119.768 -0.939 RESID 64 (Q): HA 4.199 4.199 4.092 0.107 RESID 64 (Q): C 177.645 177.645 178.242 -0.597 RESID 64 (Q): CA 59.094 59.094 59.471 -0.377 RESID 64 (Q): CB 28.337 28.337 28.510 -0.173 RESID 64 (Q): H 8.236 8.236 8.693 -0.457 RESID 65 (D): N 120.234 120.234 120.962 -0.728 RESID 65 (D): HA 4.481 4.481 4.487 -0.006 RESID 65 (D): CA 57.301 57.301 56.906 0.396 RESID 65 (D): CB 40.773 40.773 40.419 0.354 RESID 65 (D): H 8.257 8.257 8.198 0.059 RESID 66 (Y): HA 4.598 4.598 4.367 0.231 RESID 66 (Y): C 178.524 178.524 178.588 -0.064 RESID 66 (Y): CA 60.355 60.355 61.155 -0.800 RESID 66 (Y): CB 37.796 37.796 38.668 -0.872 RESID 67 (Y): N 122.741 122.741 120.040 2.701 RESID 67 (Y): HA 4.044 4.044 4.221 -0.177 RESID 67 (Y): C 178.220 178.220 178.543 -0.323 RESID 67 (Y): CA 61.726 61.726 61.918 -0.192 RESID 67 (Y): CB 38.932 38.932 38.737 0.195 RESID 67 (Y): H 9.083 9.083 9.022 0.061 RESID 68 (N): N 118.530 118.530 116.896 1.634 RESID 68 (N): HA 4.378 4.378 4.475 -0.097 RESID 68 (N): C 176.633 176.633 177.525 -0.892 RESID 68 (N): CA 55.293 55.293 56.449 -1.156 RESID 68 (N): CB 37.860 37.860 38.452 -0.592 RESID 68 (N): H 8.796 8.796 8.754 0.042 RESID 69 (T): N 114.328 114.328 110.513 3.815 RESID 69 (T): HA 3.872 3.872 4.132 -0.260 RESID 69 (T): C 174.832 174.832 175.217 -0.385 RESID 69 (T): CA 65.224 65.224 64.600 0.624 RESID 69 (T): CB 69.484 69.484 68.495 0.989 RESID 69 (T): H 7.960 7.960 7.696 0.264 RESID 70 (F): N 118.107 118.107 120.669 -2.562 RESID 70 (F): HA 4.626 4.626 4.597 0.029 RESID 70 (F): C 176.495 176.495 175.476 1.019 RESID 70 (F): CA 58.409 58.409 57.757 0.652 RESID 70 (F): CB 40.742 40.742 39.483 1.259 RESID 70 (F): H 8.591 8.591 7.674 0.917 RESID 71 (G): N 109.309 109.309 108.277 1.032 RESID 71 (G): CA 44.684 44.684 45.600 -0.916 RESID 71 (G): H 7.893 7.893 7.647 0.246 RESID 72 (P): HA 4.691 4.691 4.584 0.107 RESID 72 (P): C 177.772 177.772 175.908 1.864 RESID 72 (P): CA 63.458 63.458 63.049 0.409 RESID 72 (P): CB 31.823 31.823 31.904 -0.081 RESID 73 (E): N 117.421 117.421 123.047 -5.626 RESID 73 (E): HA 4.061 4.061 4.177 -0.116 RESID 73 (E): C 177.236 177.236 177.416 -0.180 RESID 73 (E): CA 58.570 58.570 58.395 0.175 RESID 73 (E): CB 28.853 28.853 29.639 -0.785 RESID 73 (E): H 8.595 8.595 8.481 0.114 RESID 74 (K): N 116.846 116.846 118.655 -1.809 RESID 74 (K): HA 4.381 4.381 4.364 0.017 RESID 74 (K): C 175.662 175.662 175.643 0.019 RESID 74 (K): CA 55.263 55.263 55.951 -0.688 RESID 74 (K): CB 33.891 33.891 32.868 1.023 RESID 74 (K): H 7.493 7.493 7.906 -0.413 RESID 75 (V): N 118.056 118.056 118.921 -0.865 RESID 75 (V): HA 4.423 4.423 4.029 0.394 RESID 75 (V): CA 58.438 58.438 62.428 -3.990 RESID 75 (V): CB 33.763 33.763 31.522 2.241 RESID 75 (V): H 7.342 7.342 7.932 -0.590 RESID 76 (P): HA 4.585 4.585 4.556 0.029 RESID 76 (P): C 178.543 178.543 177.563 0.980 RESID 76 (P): CA 61.911 61.911 63.173 -1.262 RESID 76 (P): CB 32.035 32.035 32.438 -0.403 RESID 77 (V): N 119.825 119.825 125.329 -5.504 RESID 77 (V): HA 3.921 3.921 3.863 0.058 RESID 77 (V): CA 65.316 65.316 64.439 0.877 RESID 77 (V): CB 31.316 31.316 31.475 -0.159 RESID 77 (V): H 8.604 8.604 8.430 0.174 RESID 78 (T): N 109.390 109.390 114.928 -5.538 RESID 78 (T): HA 3.914 3.914 4.037 -0.123 RESID 78 (T): C 175.732 175.732 175.531 0.201 RESID 78 (T): CA 62.803 62.803 65.680 -2.877 RESID 78 (T): CB 68.357 68.357 67.600 0.757 RESID 78 (T): H 7.380 7.380 8.260 -0.880 RESID 79 (A): N 123.661 123.661 123.907 -0.246 RESID 79 (A): HA 4.001 4.001 4.042 -0.041 RESID 79 (A): C 179.527 179.527 178.569 0.958 RESID 79 (A): CA 55.091 55.091 54.515 0.576 RESID 79 (A): CB 17.561 17.561 18.203 -0.642 RESID 79 (A): H 7.811 7.811 7.342 0.469 RESID 80 (F): N 114.258 114.258 117.216 -2.958 RESID 80 (F): HA 4.452 4.452 3.192 1.260 RESID 80 (F): C 178.586 178.586 177.287 1.299 RESID 80 (F): CA 61.656 61.656 60.452 1.204 RESID 80 (F): CB 37.694 37.694 38.153 -0.459 RESID 80 (F): H 7.306 7.306 8.860 -1.554 RESID 81 (S): N 116.865 116.865 115.948 0.917 RESID 81 (S): CA 61.824 61.824 61.986 -0.162 RESID 81 (S): H 7.733 7.733 7.697 0.036 RESID 82 (Y): N 121.932 121.932 122.782 -0.850 RESID 82 (Y): HA 4.133 4.133 4.240 -0.107 RESID 82 (Y): C 177.701 177.701 178.149 -0.448 RESID 82 (Y): CA 60.027 60.027 62.113 -2.086 RESID 82 (Y): CB 34.104 34.104 38.151 -4.047 RESID 82 (Y): H 8.151 8.151 7.478 0.673 RESID 83 (W): N 120.817 120.817 117.061 3.756 RESID 83 (W): HA 4.436 4.436 4.487 -0.051 RESID 83 (W): CA 63.975 63.975 58.213 5.762 RESID 83 (W): CB 28.557 28.557 28.301 0.256 RESID 83 (W): H 8.645 8.645 7.689 0.956 RESID 84 (N): HA 4.230 4.230 4.563 -0.333 RESID 84 (N): C 176.140 176.140 178.010 -1.870 RESID 84 (N): CA 56.683 56.683 56.356 0.327 RESID 84 (N): CB 39.116 39.116 38.142 0.975 RESID 85 (L): N 121.884 121.884 122.232 -0.348 RESID 85 (L): HA 4.054 4.054 4.155 -0.101 RESID 85 (L): C 178.369 178.369 178.555 -0.186 RESID 85 (L): CA 58.228 58.228 58.425 -0.197 RESID 85 (L): CB 41.576 41.576 42.246 -0.670 RESID 85 (L): H 7.751 7.751 8.086 -0.335 RESID 86 (I): N 116.825 116.825 118.896 -2.071 RESID 86 (I): HA 3.462 3.462 3.686 -0.224 RESID 86 (I): C 176.809 176.809 177.689 -0.880 RESID 86 (I): CA 61.345 61.345 65.388 -4.043 RESID 86 (I): CB 34.099 34.099 37.990 -3.892 RESID 86 (I): H 7.952 7.952 8.724 -0.772 RESID 87 (K): N 121.846 121.846 120.593 1.253 RESID 87 (K): HA 3.231 3.231 4.052 -0.821 RESID 87 (K): C 177.221 177.221 178.562 -1.341 RESID 87 (K): CA 60.033 60.033 60.096 -0.063 RESID 87 (K): CB 31.005 31.005 32.395 -1.390 RESID 87 (K): H 7.876 7.876 8.237 -0.361 RESID 88 (E): N 116.331 116.331 118.576 -2.245 RESID 88 (E): HA 3.861 3.861 4.237 -0.376 RESID 88 (E): C 178.810 178.810 178.863 -0.053 RESID 88 (E): CA 58.949 58.949 58.177 0.772 RESID 88 (E): CB 29.221 29.221 28.958 0.263 RESID 88 (E): H 7.679 7.679 7.753 -0.074 RESID 89 (L): N 118.090 118.090 121.388 -3.298 RESID 89 (L): HA 3.909 3.909 4.051 -0.142 RESID 89 (L): CA 57.688 57.688 58.239 -0.551 RESID 89 (L): CB 41.436 41.436 41.990 -0.554 RESID 89 (L): H 7.441 7.441 8.052 -0.611 RESID 90 (I): HA 3.344 3.344 3.715 -0.371 RESID 90 (I): CA 65.082 65.082 64.950 0.133 RESID 90 (I): CB 37.556 37.556 37.770 -0.214 RESID 91 (D): HA 3.894 3.894 4.509 -0.615 RESID 91 (D): CA 57.678 57.678 55.196 2.482 RESID 91 (D): CB 40.546 40.546 40.287 0.259 RESID 92 (K): N 119.422 119.422 120.249 -0.827 RESID 92 (K): CA 54.600 54.600 56.981 -2.381 RESID 92 (K): CB 32.014 32.014 33.293 -1.279 RESID 92 (K): H 7.903 7.903 7.356 0.547 RESID 93 (K): HA 4.541 4.541 4.067 0.474 RESID 93 (K): CA 55.202 55.202 59.093 -3.892 RESID 93 (K): CB 31.758 31.758 32.424 -0.666 RESID 94 (E): N 115.922 115.922 116.995 -1.073 RESID 94 (E): HA 4.283 4.283 4.269 0.014 RESID 94 (E): C 175.613 175.613 176.354 -0.741 RESID 94 (E): CA 56.296 56.296 56.353 -0.057 RESID 94 (E): CB 29.415 29.415 29.292 0.123 RESID 94 (E): H 8.140 8.140 8.239 -0.099 RESID 95 (V): N 121.304 121.304 115.219 6.085 RESID 95 (V): HA 3.773 3.773 3.611 0.162 RESID 95 (V): CA 62.257 62.257 64.576 -2.319 RESID 95 (V): CB 32.047 32.047 31.192 0.856 RESID 95 (V): H 8.003 8.003 7.554 0.449 RESID 96 (N): H 7.518 7.518 7.962 -0.444 RESID 97 (P): HA 4.319 4.319 4.176 0.143 RESID 97 (P): C 179.088 179.088 177.449 1.639 RESID 97 (P): CA 64.963 64.963 65.019 -0.056 RESID 97 (P): CB 32.035 32.035 31.687 0.348 RESID 98 (Q): N 117.793 117.793 115.762 2.031 RESID 98 (Q): HA 3.952 3.952 4.104 -0.152 RESID 98 (Q): C 179.272 179.272 177.335 1.937 RESID 98 (Q): CA 55.691 55.691 58.257 -2.566 RESID 98 (Q): CB 28.378 28.378 27.298 1.080 RESID 98 (Q): H 8.351 8.351 8.393 -0.042 RESID 99 (V): N 121.247 121.247 120.952 0.295 RESID 99 (V): HA 3.440 3.440 3.719 -0.279 RESID 99 (V): CA 67.776 67.776 66.058 1.718 RESID 99 (V): CB 31.574 31.574 31.423 0.151 RESID 99 (V): H 7.901 7.901 7.630 0.271 RESID 101 (A): HA 4.218 4.218 4.095 0.123 RESID 101 (A): C 179.599 179.599 178.985 0.614 RESID 101 (A): CA 54.685 54.685 54.435 0.250 RESID 101 (A): CB 17.562 17.562 17.963 -0.401 RESID 102 (A): N 119.533 119.533 121.905 -2.372 RESID 102 (A): HA 4.005 4.005 4.082 -0.077 RESID 102 (A): C 180.970 180.970 179.434 1.536 RESID 102 (A): CA 55.013 55.013 54.396 0.617 RESID 102 (A): CB 17.422 17.422 18.095 -0.673 RESID 102 (A): H 7.559 7.559 7.831 -0.272 RESID 103 (V): N 122.669 122.669 117.710 4.959 RESID 103 (V): HA 4.087 4.087 3.726 0.361 RESID 103 (V): C 175.666 175.666 176.994 -1.328 RESID 103 (V): CA 61.850 61.850 65.220 -3.370 RESID 103 (V): CB 32.576 32.576 30.949 1.627 RESID 103 (V): H 8.851 8.851 7.548 1.303 RESID 104 (A): N 128.048 128.048 121.103 6.945 RESID 104 (A): HA 4.288 4.288 4.086 0.202 RESID 104 (A): C 177.344 177.344 177.847 -0.503 RESID 104 (A): CA 52.194 52.194 54.011 -1.817 RESID 104 (A): CB 19.021 19.021 19.205 -0.184 RESID 104 (A): H 8.374 8.374 7.798 0.576 RESID 105 (Q): N 120.285 120.285 118.604 1.681 RESID 105 (Q): HA 4.281 4.281 4.355 -0.074 RESID 105 (Q): CA 55.656 55.656 55.544 0.112 RESID 105 (Q): CB 32.581 32.581 28.605 3.976 RESID 105 (Q): H 8.374 8.374 7.655 0.719 RESID 106 (T): HA 4.293 4.293 4.091 0.202 RESID 106 (T): C 174.384 174.384 175.192 -0.808 RESID 106 (T): CA 61.663 61.663 63.218 -1.555 RESID 106 (T): CB 69.458 69.458 69.269 0.189 RESID 107 (E): N 122.744 122.744 121.616 1.128 RESID 107 (E): HA 4.241 4.241 4.222 0.019 RESID 107 (E): C 176.331 176.331 175.693 0.638 RESID 107 (E): CA 56.621 56.621 56.492 0.129 RESID 107 (E): CB 30.004 30.004 30.462 -0.458 RESID 107 (E): H 8.415 8.415 8.236 0.179 RESID 108 (E): N 121.993 121.993 120.992 1.001 RESID 108 (E): HA 4.184 4.184 4.243 -0.059 RESID 108 (E): C 176.404 176.404 178.514 -2.110 RESID 108 (E): CA 56.721 56.721 56.301 0.420 RESID 108 (E): CB 29.770 29.770 30.084 -0.314 RESID 108 (E): H 8.334 8.334 8.641 -0.307 RESID 109 (I): N 122.204 122.204 119.068 3.136 RESID 109 (I): HA 4.052 4.052 3.979 0.073 RESID 109 (I): C 176.261 176.261 175.496 0.765 RESID 109 (I): CA 61.245 61.245 63.360 -2.115 RESID 109 (I): CB 38.157 38.157 37.283 0.874 RESID 109 (I): H 8.068 8.068 8.686 -0.618 RESID 110 (L): N 125.608 125.608 119.378 6.230 RESID 110 (L): HA 4.295 4.295 4.524 -0.229 RESID 110 (L): C 177.275 177.275 176.748 0.527 RESID 110 (L): CA 55.103 55.103 53.864 1.239 RESID 110 (L): CB 41.929 41.929 42.515 -0.586 RESID 110 (L): H 8.187 8.187 7.332 0.855 RESID 111 (K): N 122.154 122.154 120.367 1.787 RESID 111 (K): HA 4.278 4.278 4.536 -0.258 RESID 111 (K): C 176.606 176.606 176.001 0.605 RESID 111 (K): CA 56.125 56.125 55.652 0.473 RESID 111 (K): CB 32.423 32.423 34.202 -1.779 RESID 111 (K): H 8.206 8.206 7.957 0.249 RESID 112 (S): N 116.381 116.381 121.813 -5.432 RESID 112 (S): HA 4.395 4.395 4.625 -0.230 RESID 112 (S): C 175.168 175.168 175.739 -0.571 RESID 112 (S): CA 58.456 58.456 58.181 0.275 RESID 112 (S): CB 63.495 63.495 64.541 -1.046 RESID 112 (S): H 8.217 8.217 8.189 0.028 RESID 113 (N): N 119.799 119.799 117.997 1.802 RESID 113 (N): HA 4.699 4.699 4.556 0.143 RESID 113 (N): C 175.552 175.552 175.934 -0.382 RESID 113 (N): CA 53.592 53.592 55.600 -2.008 RESID 113 (N): CB 38.772 38.772 38.904 -0.132 RESID 113 (N): H 7.950 7.950 8.903 -0.953 RESID 114 (S): N 115.430 115.430 108.418 7.012 RESID 114 (S): HA 4.382 4.382 4.515 -0.133 RESID 114 (S): C 174.558 174.558 174.197 0.361 RESID 114 (S): CA 58.919 58.919 58.307 0.612 RESID 114 (S): CB 63.494 63.494 64.961 -1.467 RESID 114 (S): H 7.970 7.970 7.627 0.343 RESID 115 (Q): N 121.973 121.973 122.608 -0.635 RESID 115 (Q): HA 4.347 4.347 4.482 -0.135 RESID 115 (Q): C 176.246 176.246 176.408 -0.162 RESID 115 (Q): CA 56.036 56.036 55.982 0.054 RESID 115 (Q): CB 29.196 29.196 29.200 -0.004 RESID 115 (Q): H 8.382 8.382 7.843 0.539 RESID 116 (T): N 114.701 114.701 113.527 1.174 RESID 116 (T): HA 4.238 4.238 4.267 -0.029 RESID 116 (T): C 174.276 174.276 175.442 -1.166 RESID 116 (T): CA 62.221 62.221 61.708 0.513 RESID 116 (T): CB 69.405 69.405 69.635 -0.230 RESID 116 (T): H 8.070 8.070 8.352 -0.282 RESID 117 (D): N 122.566 122.566 119.350 3.216 RESID 117 (D): HA 4.575 4.575 4.730 -0.155 RESID 117 (D): C 176.241 176.241 176.828 -0.587 RESID 117 (D): CA 54.286 54.286 55.870 -1.584 RESID 117 (D): CB 40.609 40.609 40.328 0.281 RESID 117 (D): H 8.288 8.288 8.779 -0.491 RESID 118 (L): N 122.118 122.118 118.293 3.825 RESID 118 (L): HA 4.163 4.163 4.138 0.025 RESID 118 (L): C 177.637 177.637 177.226 0.411 RESID 118 (L): CA 55.475 55.475 55.950 -0.475 RESID 118 (L): CB 41.964 41.964 42.426 -0.462 RESID 118 (L): H 8.088 8.088 7.282 0.806 RESID 119 (E): N 119.527 119.527 114.740 4.787 RESID 119 (E): HA 4.086 4.086 3.952 0.134 RESID 119 (E): C 176.265 176.265 175.932 0.333 RESID 119 (E): CA 56.569 56.569 56.816 -0.247 RESID 119 (E): CB 29.486 29.486 27.758 1.728 RESID 119 (E): H 8.134 8.134 7.723 0.411 RESID 120 (H): N 118.076 118.076 120.372 -2.296 RESID 120 (H): HA 4.485 4.485 4.267 0.218 RESID 120 (H): CA 55.422 55.422 58.830 -3.408 RESID 120 (H): CB 28.628 28.628 30.371 -1.743 RESID 120 (H): H 8.134 8.134 8.679 -0.545 RESID 121 (H): N 119.323 119.323 116.398 2.925 RESID 121 (H): HA 4.242 4.242 4.660 -0.418 RESID 121 (H): CA 56.732 56.732 55.383 1.349 RESID 121 (H): H 8.372 8.372 8.183 0.189 RESID 122 (H): N 126.032 126.032 123.602 2.430 RESID 122 (H): CA 57.036 57.036 58.094 -1.058 RESID 122 (H): CB 29.923 29.923 30.260 -0.337 RESID 122 (H): H 7.900 7.900 8.709 -0.809 RESID 123 (H): N 121.012 121.012 116.937 4.075 RESID 123 (H): HA 4.595 4.595 4.773 -0.178 RESID 123 (H): CA 55.372 55.372 55.300 0.072 RESID 123 (H): CB 29.165 29.165 31.441 -2.276 RESID 123 (H): H 8.595 8.595 8.208 0.387 RESID 124 (H): N 120.343 120.343 120.604 -0.261 RESID 124 (H): CA 57.380 57.380 58.523 -1.143 RESID 124 (H): CB 35.491 35.491 30.180 5.311 RESID 124 (H): H 8.558 8.558 8.961 -0.403 N HA C CA CB H RESID 4 (E): -0.075 ----- -2.446 1.003 -0.481 -0.015 RESID 5 (L): -0.723 -1.119 -0.339 0.584 -1.203 0.423 RESID 6 (S): -6.844 0.098 1.478 -1.877 1.251 -0.636 RESID 7 (Q): -2.447 -0.031 ----- -0.105 ----- 0.477 RESID 8 (H): ----- ----- 0.586 ----- ----- ----- RESID 9 (E): 1.381 -0.106 -0.764 -1.089 -0.217 -1.060 RESID 10 (R): -0.154 0.027 -0.109 -0.529 -1.308 0.334 RESID 11 (Y): 0.567 0.084 -0.663 0.407 -0.124 -0.165 RESID 12 (V): 1.931 -0.334 -0.919 0.964 -0.646 0.531 RESID 13 (E): 1.015 0.231 -3.804 -3.177 -1.005 0.300 RESID 14 (Q): 0.249 -0.365 ----- -4.600 1.413 -0.782 RESID 15 (L): ----- -0.250 ----- 0.978 -0.580 ----- RESID 16 (K): ----- -0.094 -1.497 0.797 0.141 ----- RESID 17 (Q): -1.067 -0.078 ----- -0.471 -0.859 -0.680 RESID 18 (A): ----- -0.255 -0.463 0.102 -0.520 ----- RESID 19 (L): -0.140 -0.262 -3.550 1.246 -1.169 0.755 RESID 20 (K): -2.909 ----- -1.411 1.071 ----- 0.558 RESID 21 (T): 3.377 0.009 -0.712 -0.051 -0.198 0.092 RESID 22 (R): -0.236 0.200 -0.486 -1.447 -0.381 -0.360 RESID 23 (G): 2.279 ----- 0.042 1.091 ----- 0.171 RESID 24 (V): -2.052 -0.354 -0.045 0.563 -1.671 -0.116 RESID 25 (K): 5.263 -0.397 0.632 0.452 -1.808 0.320 RESID 26 (V): 1.334 -0.406 -0.723 -0.367 -0.043 -0.663 RESID 27 (K): 2.570 -0.468 ----- 0.855 -2.211 0.583 RESID 28 (Y): ----- ----- ----- -5.304 0.106 ----- RESID 29 (A): -0.462 -0.325 0.522 0.225 0.515 -0.117 RESID 30 (D): -2.236 -0.060 -0.201 -0.898 -0.303 -1.657 RESID 31 (L): 2.749 -0.670 ----- -1.196 -1.063 -0.015 RESID 32 (L): ----- -0.362 -0.622 0.031 -0.783 ----- RESID 33 (K): -0.865 -0.005 0.982 0.052 -1.152 -0.572 RESID 34 (F): 2.420 ----- ----- -1.497 ----- -1.125 RESID 35 (F): ----- -0.367 -1.017 0.249 -1.802 ----- RESID 36 (D): 0.277 ----- -1.773 1.727 -1.077 0.392 RESID 37 (F): 1.571 ----- 2.168 1.215 -0.708 -0.242 RESID 38 (V): 7.816 -0.179 -1.350 2.212 -0.806 0.811 RESID 39 (K): -0.548 -0.257 -1.283 0.888 -0.140 -0.375 RESID 40 (D): -1.851 -0.142 ----- 0.051 -0.049 0.392 RESID 41 (T): 1.216 ----- -0.211 ----- ----- -0.231 RESID 42 (C): -3.786 ----- ----- -4.006 1.988 -1.269 RESID 43 (P): ----- -0.388 -0.217 1.187 -1.324 ----- RESID 44 (W): -5.158 -0.216 1.378 3.818 -0.242 -1.310 RESID 45 (F): 4.200 -0.086 ----- 5.352 -2.749 -0.403 RESID 46 (P): ----- -0.272 0.162 1.076 -1.330 ----- RESID 47 (Q): -3.217 0.142 0.937 0.125 0.829 -0.968 RESID 48 (E): 0.772 -0.178 2.404 1.908 -1.697 0.173 RESID 49 (G): -3.119 ----- -2.442 1.478 ----- -0.287 RESID 50 (T): 1.176 -0.470 ----- 2.026 -0.339 0.171 RESID 51 (I): ----- -0.466 -2.159 -2.699 -3.471 ----- RESID 52 (D): -3.915 -0.156 0.388 -1.557 0.601 -1.372 RESID 53 (I): -2.462 -0.040 -0.023 -0.643 -1.441 0.175 RESID 54 (K): 2.612 0.082 1.878 0.129 0.049 -0.131 RESID 55 (R): 0.480 0.464 0.972 0.714 7.712 0.670 RESID 56 (W): 0.969 0.891 3.163 0.524 1.230 0.690 RESID 57 (R): 3.725 1.280 -0.514 1.038 0.178 1.866 RESID 58 (R): 1.109 0.288 1.023 0.035 -0.190 0.282 RESID 59 (V): 2.857 -0.268 -1.176 0.238 -0.444 0.441 RESID 60 (G): -1.425 ----- 0.176 -0.955 ----- -0.366 RESID 61 (D): -0.498 -0.203 -0.264 -0.368 -0.644 -0.208 RESID 62 (C): 1.832 ----- 0.110 -2.318 -1.698 -0.276 RESID 63 (F): 0.651 -0.165 0.111 -4.606 -2.189 0.461 RESID 64 (Q): -0.939 0.107 -0.597 -0.377 -0.173 -0.457 RESID 65 (D): -0.728 -0.006 ----- 0.396 0.354 0.059 RESID 66 (Y): ----- 0.231 -0.064 -0.800 -0.872 ----- RESID 67 (Y): 2.701 -0.177 -0.323 -0.192 0.195 0.061 RESID 68 (N): 1.634 -0.097 -0.892 -1.156 -0.592 0.042 RESID 69 (T): 3.815 -0.260 -0.385 0.624 0.989 0.264 RESID 70 (F): -2.562 0.029 1.019 0.652 1.259 0.917 RESID 71 (G): 1.032 ----- ----- -0.916 ----- 0.246 RESID 72 (P): ----- 0.107 1.864 0.409 -0.081 ----- RESID 73 (E): -5.626 -0.116 -0.180 0.175 -0.785 0.114 RESID 74 (K): -1.809 0.017 0.019 -0.688 1.023 -0.413 RESID 75 (V): -0.865 0.394 ----- -3.990 2.241 -0.590 RESID 76 (P): ----- 0.029 0.980 -1.262 -0.403 ----- RESID 77 (V): -5.504 0.058 ----- 0.877 -0.159 0.174 RESID 78 (T): -5.538 -0.123 0.201 -2.877 0.757 -0.880 RESID 79 (A): -0.246 -0.041 0.958 0.576 -0.642 0.469 RESID 80 (F): -2.958 1.260 1.299 1.204 -0.459 -1.554 RESID 81 (S): 0.917 ----- ----- -0.162 ----- 0.036 RESID 82 (Y): -0.850 -0.107 -0.448 -2.086 -4.047 0.673 RESID 83 (W): 3.756 -0.051 ----- 5.762 0.256 0.956 RESID 84 (N): ----- -0.333 -1.870 0.327 0.975 ----- RESID 85 (L): -0.348 -0.101 -0.186 -0.197 -0.670 -0.335 RESID 86 (I): -2.071 -0.224 -0.880 -4.043 -3.892 -0.772 RESID 87 (K): 1.253 -0.821 -1.341 -0.063 -1.390 -0.361 RESID 88 (E): -2.245 -0.376 -0.053 0.772 0.263 -0.074 RESID 89 (L): -3.298 -0.142 ----- -0.551 -0.554 -0.611 RESID 90 (I): ----- -0.371 ----- 0.133 -0.214 ----- RESID 91 (D): ----- -0.615 ----- 2.482 0.259 ----- RESID 92 (K): -0.827 ----- ----- -2.381 -1.279 0.547 RESID 93 (K): ----- 0.474 ----- -3.892 -0.666 ----- RESID 94 (E): -1.073 0.014 -0.741 -0.057 0.123 -0.099 RESID 95 (V): 6.085 0.162 ----- -2.319 0.856 0.449 RESID 96 (N): ----- ----- ----- ----- ----- -0.444 RESID 97 (P): ----- 0.143 1.639 -0.056 0.348 ----- RESID 98 (Q): 2.031 -0.152 1.937 -2.566 1.080 -0.042 RESID 99 (V): 0.295 -0.279 ----- 1.718 0.151 0.271 RESID 101 (A): ----- 0.123 0.614 0.250 -0.401 ----- RESID 102 (A): -2.372 -0.077 1.536 0.617 -0.673 -0.272 RESID 103 (V): 4.959 0.361 -1.328 -3.370 1.627 1.303 RESID 104 (A): 6.945 0.202 -0.503 -1.817 -0.184 0.576 RESID 105 (Q): 1.681 -0.074 ----- 0.112 3.976 0.719 RESID 106 (T): ----- 0.202 -0.808 -1.555 0.189 ----- RESID 107 (E): 1.128 0.019 0.638 0.129 -0.458 0.179 RESID 108 (E): 1.001 -0.059 -2.110 0.420 -0.314 -0.307 RESID 109 (I): 3.136 0.073 0.765 -2.115 0.874 -0.618 RESID 110 (L): 6.230 -0.229 0.527 1.239 -0.586 0.855 RESID 111 (K): 1.787 -0.258 0.605 0.473 -1.779 0.249 RESID 112 (S): -5.432 -0.230 -0.571 0.275 -1.046 0.028 RESID 113 (N): 1.802 0.143 -0.382 -2.008 -0.132 -0.953 RESID 114 (S): 7.012 -0.133 0.361 0.612 -1.467 0.343 RESID 115 (Q): -0.635 -0.135 -0.162 0.054 -0.004 0.539 RESID 116 (T): 1.174 -0.029 -1.166 0.513 -0.230 -0.282 RESID 117 (D): 3.216 -0.155 -0.587 -1.584 0.281 -0.491 RESID 118 (L): 3.825 0.025 0.411 -0.475 -0.462 0.806 RESID 119 (E): 4.787 0.134 0.333 -0.247 1.728 0.411 RESID 120 (H): -2.296 0.218 ----- -3.408 -1.743 -0.545 RESID 121 (H): 2.925 -0.418 ----- 1.349 ----- 0.189 RESID 122 (H): 2.430 ----- ----- -1.058 -0.337 -0.809 RESID 123 (H): 4.075 -0.178 ----- 0.072 -2.276 0.387 RESID 124 (H): -0.261 ----- ----- -1.143 5.311 -0.403 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 100 Average Difference: -0.460 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 107 Average Difference: 0.072 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.244 ppm Count: 89 Average Difference: 0.106 +/- 1.246 ppm DATA CS_STAT_INFO CA RMS: 1.793 ppm Count: 118 Average Difference: 0.257 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 1.528 ppm Count: 108 Average Difference: 0.258 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 101 Average Difference: 0.031 +/- 0.626 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.782 1.446 RESID 3 (Q): HA 3.896 3.896 4.050 -0.154 RESID 3 (Q): C 178.672 178.672 178.020 0.652 RESID 3 (Q): CA 58.794 58.794 58.287 0.507 RESID 3 (Q): H 9.310 9.310 8.593 0.717 RESID 4 (E): N 119.529 119.529 119.792 -0.263 RESID 4 (E): C 175.504 175.504 178.630 -3.126 RESID 4 (E): CA 59.561 59.561 58.623 0.938 RESID 4 (E): CB 28.876 28.876 28.805 0.071 RESID 4 (E): H 8.489 8.489 8.803 -0.314 RESID 5 (L): N 114.832 114.832 121.738 -6.906 RESID 5 (L): HA 3.716 3.716 3.898 -0.182 RESID 5 (L): C 178.276 178.276 177.932 0.344 RESID 5 (L): CA 57.813 57.813 57.899 -0.086 RESID 5 (L): CB 40.844 40.844 41.715 -0.871 RESID 5 (L): H 8.210 8.210 7.555 0.655 RESID 6 (S): N 109.726 109.726 114.471 -4.745 RESID 6 (S): HA 4.127 4.127 4.022 0.105 RESID 6 (S): C 178.508 178.508 176.890 1.618 RESID 6 (S): CA 60.401 60.401 61.576 -1.175 RESID 6 (S): CB 63.535 63.535 62.857 0.678 RESID 6 (S): H 8.247 8.247 8.281 -0.034 RESID 7 (Q): N 117.203 117.203 119.293 -2.090 RESID 7 (Q): HA 4.026 4.026 4.051 -0.025 RESID 7 (Q): CA 58.474 58.474 58.667 -0.193 RESID 7 (Q): H 8.719 8.719 8.548 0.171 RESID 8 (H): C 178.622 178.622 177.399 1.223 RESID 9 (E): N 120.357 120.357 118.426 1.931 RESID 9 (E): HA 3.969 3.969 4.189 -0.220 RESID 9 (E): C 178.408 178.408 179.252 -0.844 RESID 9 (E): CA 58.244 58.244 59.620 -1.376 RESID 9 (E): CB 29.013 29.013 29.163 -0.150 RESID 9 (E): H 7.701 7.701 7.778 -0.077 RESID 10 (R): N 118.791 118.791 118.358 0.433 RESID 10 (R): HA 4.124 4.124 4.024 0.100 RESID 10 (R): C 178.599 178.599 178.551 0.048 RESID 10 (R): CA 58.633 58.633 59.057 -0.424 RESID 10 (R): CB 29.005 29.005 29.970 -0.965 RESID 10 (R): H 8.910 8.910 7.631 1.279 RESID 11 (Y): N 121.239 121.239 121.001 0.238 RESID 11 (Y): HA 4.186 4.186 4.105 0.081 RESID 11 (Y): C 176.644 176.644 177.561 -0.917 RESID 11 (Y): CA 61.311 61.311 61.748 -0.438 RESID 11 (Y): CB 37.956 37.956 38.266 -0.310 RESID 11 (Y): H 7.562 7.562 8.148 -0.586 RESID 12 (V): N 119.249 119.249 118.537 0.712 RESID 12 (V): HA 3.119 3.119 3.634 -0.515 RESID 12 (V): C 177.275 177.275 178.390 -1.115 RESID 12 (V): CA 66.925 66.925 66.467 0.458 RESID 12 (V): CB 30.981 30.981 31.410 -0.429 RESID 12 (V): H 8.087 8.087 7.551 0.536 RESID 13 (E): N 119.569 119.569 117.963 1.606 RESID 13 (E): HA 4.213 4.213 4.071 0.142 RESID 13 (E): C 175.207 175.207 179.095 -3.888 RESID 13 (E): CA 55.971 55.971 58.555 -2.584 RESID 13 (E): CB 28.439 28.439 29.132 -0.693 RESID 13 (E): H 8.312 8.312 7.569 0.743 RESID 14 (Q): N 119.375 119.375 120.472 -1.097 RESID 14 (Q): HA 3.657 3.657 4.013 -0.356 RESID 14 (Q): CA 54.294 54.294 58.118 -3.824 RESID 14 (Q): CB 29.681 29.681 28.256 1.425 RESID 14 (Q): H 7.690 7.690 8.688 -0.998 RESID 15 (L): HA 3.865 3.865 3.732 0.133 RESID 15 (L): CA 58.177 58.177 57.161 1.016 RESID 15 (L): CB 40.693 40.693 40.796 -0.103 RESID 16 (K): HA 3.737 3.737 3.678 0.059 RESID 16 (K): C 177.817 177.817 178.954 -1.137 RESID 16 (K): CA 60.352 60.352 59.470 0.882 RESID 16 (K): CB 32.106 32.106 31.835 0.271 RESID 17 (Q): N 117.498 117.498 118.356 -0.858 RESID 17 (Q): HA 3.864 3.864 3.879 -0.015 RESID 17 (Q): CA 58.307 58.307 58.932 -0.625 RESID 17 (Q): CB 27.788 27.788 28.452 -0.664 RESID 17 (Q): H 7.862 7.862 7.616 0.246 RESID 18 (A): HA 3.793 3.793 4.015 -0.222 RESID 18 (A): C 179.147 179.147 179.340 -0.193 RESID 18 (A): CA 54.792 54.792 54.447 0.345 RESID 18 (A): CB 17.693 17.693 17.946 -0.253 RESID 19 (L): N 117.278 117.278 117.445 -0.167 RESID 19 (L): HA 3.784 3.784 3.960 -0.176 RESID 19 (L): C 174.935 174.935 178.442 -3.507 RESID 19 (L): CA 57.731 57.731 56.432 1.299 RESID 19 (L): CB 40.703 40.703 41.669 -0.966 RESID 19 (L): H 8.168 8.168 7.261 0.907 RESID 20 (K): N 118.025 118.025 120.997 -2.972 RESID 20 (K): C 177.982 177.982 179.285 -1.303 RESID 20 (K): CA 60.439 60.439 59.344 1.095 RESID 20 (K): H 8.345 8.345 7.787 0.558 RESID 21 (T): N 116.345 116.345 112.816 3.529 RESID 21 (T): HA 4.126 4.126 4.102 0.024 RESID 21 (T): C 175.469 175.469 176.188 -0.719 RESID 21 (T): CA 64.643 64.643 64.603 0.040 RESID 21 (T): CB 68.652 68.652 68.812 -0.160 RESID 21 (T): H 7.896 7.896 7.718 0.178 RESID 22 (R): N 118.792 118.792 119.035 -0.243 RESID 22 (R): HA 4.375 4.375 4.179 0.196 RESID 22 (R): C 176.364 176.364 176.794 -0.430 RESID 22 (R): CA 54.157 54.157 55.611 -1.454 RESID 22 (R): CB 29.453 29.453 29.944 -0.491 RESID 22 (R): H 7.317 7.317 7.715 -0.398 RESID 23 (G): N 108.428 108.428 106.754 1.674 RESID 23 (G): C 174.154 174.154 174.003 0.151 RESID 23 (G): CA 45.953 45.953 44.812 1.141 RESID 23 (G): H 7.881 7.881 7.737 0.144 RESID 24 (V): N 117.319 117.319 117.916 -0.597 RESID 24 (V): HA 4.036 4.036 4.229 -0.193 RESID 24 (V): C 175.601 175.601 175.349 0.252 RESID 24 (V): CA 61.635 61.635 60.216 1.419 RESID 24 (V): CB 32.589 32.589 33.672 -1.083 RESID 24 (V): H 7.431 7.431 7.236 0.195 RESID 25 (K): N 127.424 127.424 122.309 5.115 RESID 25 (K): HA 4.336 4.336 4.472 -0.136 RESID 25 (K): C 175.550 175.550 175.244 0.306 RESID 25 (K): CA 55.811 55.811 55.369 0.442 RESID 25 (K): CB 32.269 32.269 34.062 -1.793 RESID 25 (K): H 8.665 8.665 8.462 0.203 RESID 26 (V): N 120.764 120.764 117.286 3.478 RESID 26 (V): HA 4.140 4.140 4.292 -0.152 RESID 26 (V): C 174.206 174.206 175.717 -1.511 RESID 26 (V): CA 60.316 60.316 60.938 -0.622 RESID 26 (V): CB 33.920 33.920 31.603 2.317 RESID 26 (V): H 7.545 7.545 8.244 -0.699 RESID 27 (K): N 125.707 125.707 119.472 6.235 RESID 27 (K): HA 4.115 4.115 4.022 0.093 RESID 27 (K): CA 55.211 55.211 57.063 -1.852 RESID 27 (K): CB 31.930 31.930 32.429 -0.499 RESID 27 (K): H 8.608 8.608 7.207 1.401 RESID 28 (Y): CA 56.418 56.418 62.084 -5.666 RESID 28 (Y): CB 37.036 37.036 37.264 -0.228 RESID 29 (A): N 120.712 120.712 121.090 -0.378 RESID 29 (A): HA 3.712 3.712 4.027 -0.315 RESID 29 (A): C 180.210 180.210 179.595 0.615 RESID 29 (A): CA 54.911 54.911 54.754 0.157 RESID 29 (A): CB 18.034 18.034 17.439 0.595 RESID 29 (A): H 8.326 8.326 8.562 -0.236 RESID 30 (D): N 117.166 117.166 119.493 -2.327 RESID 30 (D): HA 4.379 4.379 4.373 0.006 RESID 30 (D): C 178.427 178.427 178.529 -0.102 RESID 30 (D): CA 56.459 56.459 57.559 -1.100 RESID 30 (D): CB 39.962 39.962 40.439 -0.477 RESID 30 (D): H 6.913 6.913 8.004 -1.091 RESID 31 (L): N 123.105 123.105 120.306 2.799 RESID 31 (L): HA 3.491 3.491 4.285 -0.794 RESID 31 (L): CA 56.841 56.841 58.030 -1.189 RESID 31 (L): CB 40.888 40.888 42.104 -1.216 RESID 31 (L): H 7.543 7.543 7.715 -0.172 RESID 32 (L): HA 3.611 3.611 3.952 -0.341 RESID 32 (L): C 179.120 179.120 179.404 -0.284 RESID 32 (L): CA 58.103 58.103 58.163 -0.060 RESID 32 (L): CB 40.594 40.594 41.154 -0.560 RESID 33 (K): N 118.074 118.074 118.767 -0.693 RESID 33 (K): HA 4.202 4.202 4.168 0.034 RESID 33 (K): C 180.044 180.044 178.666 1.378 RESID 33 (K): CA 59.081 59.081 59.059 0.022 RESID 33 (K): CB 31.735 31.735 32.634 -0.899 RESID 33 (K): H 7.189 7.189 7.789 -0.600 RESID 34 (F): N 122.977 122.977 120.743 2.234 RESID 34 (F): CA 60.402 60.402 61.522 -1.120 RESID 34 (F): H 7.768 7.768 8.678 -0.910 RESID 35 (F): HA 3.800 3.800 3.978 -0.177 RESID 35 (F): C 176.355 176.355 177.091 -0.736 RESID 35 (F): CA 61.813 61.813 62.070 -0.257 RESID 35 (F): CB 37.164 37.164 39.048 -1.885 RESID 36 (D): N 119.969 119.969 120.015 -0.046 RESID 36 (D): C 177.087 177.087 179.021 -1.934 RESID 36 (D): CA 58.278 58.278 57.388 0.890 RESID 36 (D): CB 39.578 39.578 40.326 -0.748 RESID 36 (D): H 8.338 8.338 7.969 0.369 RESID 37 (F): N 122.901 122.901 119.441 3.460 RESID 37 (F): C 178.788 178.788 177.913 0.875 RESID 37 (F): CA 61.416 61.416 60.544 0.872 RESID 37 (F): CB 38.369 38.369 38.791 -0.423 RESID 37 (F): H 7.860 7.860 8.294 -0.434 RESID 38 (V): N 122.329 122.329 114.232 8.097 RESID 38 (V): HA 3.100 3.100 3.711 -0.611 RESID 38 (V): C 176.147 176.147 177.518 -1.371 RESID 38 (V): CA 67.153 67.153 65.367 1.786 RESID 38 (V): CB 30.625 30.625 31.591 -0.966 RESID 38 (V): H 8.451 8.451 7.537 0.914 RESID 39 (K): N 118.837 118.837 119.908 -1.071 RESID 39 (K): HA 3.473 3.473 3.883 -0.410 RESID 39 (K): C 176.361 176.361 178.401 -2.040 RESID 39 (K): CA 59.519 59.519 59.521 -0.002 RESID 39 (K): CB 31.628 31.628 32.197 -0.569 RESID 39 (K): H 7.581 7.581 8.231 -0.650 RESID 40 (D): N 116.210 116.210 117.979 -1.769 RESID 40 (D): HA 4.261 4.261 4.493 -0.232 RESID 40 (D): CA 56.580 56.580 56.595 -0.015 RESID 40 (D): CB 40.977 40.977 40.898 0.079 RESID 40 (D): H 8.052 8.052 8.076 -0.024 RESID 41 (T): N 109.215 109.215 107.652 1.563 RESID 41 (T): C 174.559 174.559 174.983 -0.424 RESID 41 (T): H 7.232 7.232 7.828 -0.596 RESID 42 (C): N 117.927 117.927 119.920 -1.993 RESID 42 (C): CA 55.865 55.865 58.631 -2.766 RESID 42 (C): CB 28.500 28.500 25.762 2.738 RESID 42 (C): H 7.197 7.197 8.525 -1.328 RESID 43 (P): HA 3.987 3.987 4.439 -0.452 RESID 43 (P): C 176.688 176.688 176.452 0.236 RESID 43 (P): CA 65.206 65.206 64.127 1.079 RESID 43 (P): CB 30.767 30.767 32.002 -1.235 RESID 44 (W): N 113.805 113.805 117.793 -3.988 RESID 44 (W): HA 4.361 4.361 4.769 -0.408 RESID 44 (W): C 176.982 176.982 176.002 0.980 RESID 44 (W): CA 61.758 61.758 57.267 4.491 RESID 44 (W): CB 27.771 27.771 28.943 -1.172 RESID 44 (W): H 6.632 6.632 8.002 -1.370 RESID 45 (F): N 123.019 123.019 119.348 3.671 RESID 45 (F): HA 4.043 4.043 4.159 -0.116 RESID 45 (F): CA 62.990 62.990 57.801 5.189 RESID 45 (F): CB 35.109 35.109 37.647 -2.538 RESID 45 (F): H 7.302 7.302 7.602 -0.300 RESID 46 (P): HA 4.015 4.015 4.205 -0.190 RESID 46 (P): C 176.462 176.462 176.663 -0.201 RESID 46 (P): CA 64.582 64.582 63.912 0.670 RESID 46 (P): CB 30.254 30.254 31.296 -1.042 RESID 47 (Q): N 114.404 114.404 118.244 -3.840 RESID 47 (Q): HA 3.941 3.941 3.816 0.125 RESID 47 (Q): C 177.234 177.234 176.658 0.576 RESID 47 (Q): CA 58.328 58.328 58.181 0.146 RESID 47 (Q): CB 28.471 28.471 27.522 0.949 RESID 47 (Q): H 6.544 6.544 7.603 -1.059 RESID 48 (E): N 117.356 117.356 116.740 0.616 RESID 48 (E): HA 4.085 4.085 4.260 -0.175 RESID 48 (E): C 179.130 179.130 176.412 2.718 RESID 48 (E): CA 58.215 58.215 56.248 1.967 RESID 48 (E): CB 29.247 29.247 31.409 -2.162 RESID 48 (E): H 7.710 7.710 7.249 0.461 RESID 49 (G): N 105.456 105.456 108.608 -3.152 RESID 49 (G): C 171.006 171.006 173.292 -2.286 RESID 49 (G): CA 47.085 47.085 45.574 1.511 RESID 49 (G): H 7.296 7.296 7.578 -0.282 RESID 50 (T): N 114.015 114.015 113.248 0.767 RESID 50 (T): HA 4.248 4.248 4.922 -0.674 RESID 50 (T): CA 61.830 61.830 59.807 2.023 RESID 50 (T): CB 70.692 70.692 71.492 -0.800 RESID 50 (T): H 7.599 7.599 7.585 0.014 RESID 51 (I): HA 4.135 4.135 4.499 -0.364 RESID 51 (I): C 172.608 172.608 174.762 -2.154 RESID 51 (I): CA 59.075 59.075 61.755 -2.680 RESID 51 (I): CB 35.416 35.416 38.484 -3.068 RESID 52 (D): N 121.859 121.859 126.829 -4.970 RESID 52 (D): HA 4.625 4.625 4.830 -0.205 RESID 52 (D): C 175.770 175.770 175.493 0.277 RESID 52 (D): CA 51.634 51.634 52.910 -1.276 RESID 52 (D): CB 42.528 42.528 42.059 0.469 RESID 52 (D): H 7.176 7.176 8.336 -1.160 RESID 53 (I): N 119.549 119.549 122.355 -2.806 RESID 53 (I): HA 4.150 4.150 4.156 -0.006 RESID 53 (I): C 176.961 176.961 177.327 -0.366 RESID 53 (I): CA 61.899 61.899 62.543 -0.644 RESID 53 (I): CB 37.700 37.700 38.437 -0.737 RESID 53 (I): H 8.777 8.777 8.637 0.140 RESID 54 (K): N 123.515 123.515 121.455 2.060 RESID 54 (K): HA 4.116 4.116 4.008 0.108 RESID 54 (K): C 180.448 180.448 179.103 1.345 RESID 54 (K): CA 59.934 59.934 59.832 0.102 RESID 54 (K): CB 31.875 31.875 31.742 0.133 RESID 54 (K): H 8.106 8.106 8.365 -0.259 RESID 55 (R): N 120.371 120.371 118.529 1.842 RESID 55 (R): HA 4.422 4.422 4.027 0.395 RESID 55 (R): C 179.159 179.159 178.159 1.000 RESID 55 (R): CA 59.726 59.726 59.006 0.720 RESID 55 (R): CB 37.368 37.368 29.543 7.825 RESID 55 (R): H 9.183 9.183 8.272 0.911 RESID 56 (W): N 120.755 120.755 120.760 -0.005 RESID 56 (W): HA 4.747 4.747 3.922 0.825 RESID 56 (W): C 179.954 179.954 177.596 2.358 RESID 56 (W): CA 60.105 60.105 59.817 0.288 RESID 56 (W): CB 29.997 29.997 29.108 0.889 RESID 56 (W): H 8.927 8.927 7.447 1.480 RESID 57 (R): N 122.194 122.194 118.345 3.849 RESID 57 (R): HA 4.406 4.406 3.420 0.986 RESID 57 (R): C 178.101 178.101 178.622 -0.521 RESID 57 (R): CA 60.198 60.198 59.971 0.227 RESID 57 (R): CB 29.585 29.585 29.844 -0.259 RESID 57 (R): H 9.220 9.220 7.483 1.737 RESID 58 (R): N 120.674 120.674 120.072 0.602 RESID 58 (R): HA 4.186 4.186 4.171 0.015 RESID 58 (R): C 179.445 179.445 178.849 0.596 RESID 58 (R): CA 59.832 59.832 59.512 0.320 RESID 58 (R): CB 29.753 29.753 30.049 -0.296 RESID 58 (R): H 7.605 7.605 7.396 0.208 RESID 59 (V): N 121.833 121.833 118.773 3.060 RESID 59 (V): HA 3.675 3.675 3.928 -0.253 RESID 59 (V): C 176.565 176.565 177.513 -0.948 RESID 59 (V): CA 65.920 65.920 65.283 0.637 RESID 59 (V): CB 30.785 30.785 31.351 -0.566 RESID 59 (V): H 7.819 7.819 7.711 0.108 RESID 60 (G): N 106.521 106.521 107.706 -1.185 RESID 60 (G): C 175.923 175.923 175.499 0.424 RESID 60 (G): CA 45.982 45.982 47.033 -1.051 RESID 60 (G): H 7.540 7.540 8.011 -0.471 RESID 61 (D): N 123.066 123.066 122.179 0.887 RESID 61 (D): HA 4.261 4.261 4.411 -0.150 RESID 61 (D): C 178.537 178.537 178.427 0.110 RESID 61 (D): CA 56.907 56.907 56.357 0.550 RESID 61 (D): CB 39.654 39.654 40.270 -0.616 RESID 61 (D): H 8.197 8.197 8.288 -0.091 RESID 62 (C): N 121.005 121.005 119.125 1.880 RESID 62 (C): C 177.083 177.083 177.427 -0.344 RESID 62 (C): CA 62.380 62.380 63.897 -1.517 RESID 62 (C): CB 26.011 26.011 27.670 -1.659 RESID 62 (C): H 7.858 7.858 7.581 0.277 RESID 63 (F): N 119.362 119.362 119.128 0.234 RESID 63 (F): HA 4.117 4.117 4.314 -0.197 RESID 63 (F): C 178.081 178.081 177.896 0.185 RESID 63 (F): CA 57.843 57.843 62.143 -4.300 RESID 63 (F): CB 36.605 36.605 38.660 -2.055 RESID 63 (F): H 8.530 8.530 8.443 0.087 RESID 64 (Q): N 118.829 118.829 120.247 -1.418 RESID 64 (Q): HA 4.199 4.199 4.042 0.157 RESID 64 (Q): C 177.645 177.645 177.777 -0.132 RESID 64 (Q): CA 59.094 59.094 59.638 -0.544 RESID 64 (Q): CB 28.337 28.337 28.525 -0.188 RESID 64 (Q): H 8.236 8.236 8.249 -0.013 RESID 65 (D): N 120.234 120.234 120.221 0.013 RESID 65 (D): HA 4.481 4.481 4.340 0.141 RESID 65 (D): CA 57.301 57.301 56.911 0.390 RESID 65 (D): CB 40.773 40.773 40.410 0.363 RESID 65 (D): H 8.257 8.257 7.718 0.539 RESID 66 (Y): HA 4.598 4.598 4.169 0.429 RESID 66 (Y): C 178.524 178.524 178.434 0.090 RESID 66 (Y): CA 60.355 60.355 61.514 -1.159 RESID 66 (Y): CB 37.796 37.796 38.135 -0.338 RESID 67 (Y): N 122.741 122.741 120.155 2.586 RESID 67 (Y): HA 4.044 4.044 4.356 -0.312 RESID 67 (Y): C 178.220 178.220 177.715 0.505 RESID 67 (Y): CA 61.726 61.726 61.605 0.122 RESID 67 (Y): CB 38.932 38.932 38.666 0.266 RESID 67 (Y): H 9.083 9.083 8.661 0.422 RESID 68 (N): N 118.530 118.530 116.585 1.945 RESID 68 (N): HA 4.378 4.378 4.345 0.033 RESID 68 (N): C 176.633 176.633 177.464 -0.831 RESID 68 (N): CA 55.293 55.293 55.894 -0.601 RESID 68 (N): CB 37.860 37.860 38.073 -0.213 RESID 68 (N): H 8.796 8.796 7.970 0.826 RESID 69 (T): N 114.328 114.328 113.439 0.889 RESID 69 (T): HA 3.872 3.872 3.928 -0.056 RESID 69 (T): C 174.832 174.832 176.042 -1.210 RESID 69 (T): CA 65.224 65.224 64.694 0.530 RESID 69 (T): CB 69.484 69.484 68.469 1.015 RESID 69 (T): H 7.960 7.960 7.569 0.391 RESID 70 (F): N 118.107 118.107 121.190 -3.083 RESID 70 (F): HA 4.626 4.626 4.287 0.339 RESID 70 (F): C 176.495 176.495 176.747 -0.252 RESID 70 (F): CA 58.409 58.409 59.523 -1.114 RESID 70 (F): CB 40.742 40.742 39.486 1.256 RESID 70 (F): H 8.591 8.591 7.473 1.118 RESID 71 (G): N 109.309 109.309 106.690 2.619 RESID 71 (G): CA 44.684 44.684 44.216 0.468 RESID 71 (G): H 7.893 7.893 7.491 0.402 RESID 72 (P): HA 4.691 4.691 4.416 0.275 RESID 72 (P): C 177.772 177.772 177.165 0.607 RESID 72 (P): CA 63.458 63.458 62.731 0.727 RESID 72 (P): CB 31.823 31.823 32.565 -0.742 RESID 73 (E): N 117.421 117.421 125.471 -8.050 RESID 73 (E): HA 4.061 4.061 4.159 -0.098 RESID 73 (E): C 177.236 177.236 177.054 0.182 RESID 73 (E): CA 58.570 58.570 58.428 0.142 RESID 73 (E): CB 28.853 28.853 30.042 -1.189 RESID 73 (E): H 8.595 8.595 9.118 -0.523 RESID 74 (K): N 116.846 116.846 117.075 -0.229 RESID 74 (K): HA 4.381 4.381 4.420 -0.039 RESID 74 (K): C 175.662 175.662 175.715 -0.053 RESID 74 (K): CA 55.263 55.263 56.097 -0.834 RESID 74 (K): CB 33.891 33.891 32.654 1.237 RESID 74 (K): H 7.493 7.493 8.227 -0.734 RESID 75 (V): N 118.056 118.056 120.644 -2.588 RESID 75 (V): HA 4.423 4.423 4.061 0.362 RESID 75 (V): CA 58.438 58.438 62.052 -3.614 RESID 75 (V): CB 33.763 33.763 31.517 2.246 RESID 75 (V): H 7.342 7.342 8.104 -0.762 RESID 76 (P): HA 4.585 4.585 4.429 0.156 RESID 76 (P): C 178.543 178.543 177.151 1.392 RESID 76 (P): CA 61.911 61.911 62.955 -1.044 RESID 76 (P): CB 32.035 32.035 32.442 -0.407 RESID 77 (V): N 119.825 119.825 126.519 -6.694 RESID 77 (V): HA 3.921 3.921 3.891 0.030 RESID 77 (V): CA 65.316 65.316 64.382 0.934 RESID 77 (V): CB 31.316 31.316 31.101 0.215 RESID 77 (V): H 8.604 8.604 8.485 0.119 RESID 78 (T): N 109.390 109.390 113.957 -4.567 RESID 78 (T): HA 3.914 3.914 4.065 -0.151 RESID 78 (T): C 175.732 175.732 176.121 -0.389 RESID 78 (T): CA 62.803 62.803 66.101 -3.298 RESID 78 (T): CB 68.357 68.357 68.005 0.352 RESID 78 (T): H 7.380 7.380 8.391 -1.011 RESID 79 (A): N 123.661 123.661 124.221 -0.560 RESID 79 (A): HA 4.001 4.001 4.299 -0.298 RESID 79 (A): C 179.527 179.527 179.684 -0.157 RESID 79 (A): CA 55.091 55.091 55.029 0.062 RESID 79 (A): CB 17.561 17.561 18.578 -1.017 RESID 79 (A): H 7.811 7.811 7.456 0.355 RESID 80 (F): N 114.258 114.258 118.650 -4.392 RESID 80 (F): HA 4.452 4.452 4.488 -0.036 RESID 80 (F): C 178.586 178.586 177.815 0.771 RESID 80 (F): CA 61.656 61.656 59.721 1.935 RESID 80 (F): CB 37.694 37.694 38.694 -1.000 RESID 80 (F): H 7.306 7.306 9.051 -1.745 RESID 81 (S): N 116.865 116.865 116.412 0.453 RESID 81 (S): CA 61.824 61.824 62.100 -0.276 RESID 81 (S): H 7.733 7.733 8.112 -0.379 RESID 82 (Y): N 121.932 121.932 122.097 -0.165 RESID 82 (Y): HA 4.133 4.133 4.135 -0.002 RESID 82 (Y): C 177.701 177.701 177.608 0.093 RESID 82 (Y): CA 60.027 60.027 61.407 -1.380 RESID 82 (Y): CB 34.104 34.104 38.204 -4.100 RESID 82 (Y): H 8.151 8.151 7.578 0.573 RESID 83 (W): N 120.817 120.817 120.199 0.618 RESID 83 (W): HA 4.436 4.436 4.194 0.242 RESID 83 (W): CA 63.975 63.975 60.977 2.998 RESID 83 (W): CB 28.557 28.557 29.358 -0.801 RESID 83 (W): H 8.645 8.645 8.080 0.565 RESID 84 (N): HA 4.230 4.230 3.799 0.431 RESID 84 (N): C 176.140 176.140 177.583 -1.443 RESID 84 (N): CA 56.683 56.683 55.909 0.774 RESID 84 (N): CB 39.116 39.116 37.669 1.447 RESID 85 (L): N 121.884 121.884 121.873 0.011 RESID 85 (L): HA 4.054 4.054 4.068 -0.014 RESID 85 (L): C 178.369 178.369 178.422 -0.053 RESID 85 (L): CA 58.228 58.228 57.744 0.484 RESID 85 (L): CB 41.576 41.576 41.850 -0.274 RESID 85 (L): H 7.751 7.751 7.884 -0.133 RESID 86 (I): N 116.825 116.825 119.107 -2.282 RESID 86 (I): HA 3.462 3.462 3.622 -0.160 RESID 86 (I): C 176.809 176.809 177.886 -1.077 RESID 86 (I): CA 61.345 61.345 65.480 -4.135 RESID 86 (I): CB 34.099 34.099 37.741 -3.642 RESID 86 (I): H 7.952 7.952 8.629 -0.677 RESID 87 (K): N 121.846 121.846 120.416 1.430 RESID 87 (K): HA 3.231 3.231 3.832 -0.601 RESID 87 (K): C 177.221 177.221 178.219 -0.998 RESID 87 (K): CA 60.033 60.033 59.573 0.460 RESID 87 (K): CB 31.005 31.005 31.872 -0.867 RESID 87 (K): H 7.876 7.876 7.746 0.130 RESID 88 (E): N 116.331 116.331 118.977 -2.646 RESID 88 (E): HA 3.861 3.861 4.126 -0.265 RESID 88 (E): C 178.810 178.810 178.815 -0.005 RESID 88 (E): CA 58.949 58.949 58.076 0.873 RESID 88 (E): CB 29.221 29.221 28.982 0.239 RESID 88 (E): H 7.679 7.679 7.549 0.130 RESID 89 (L): N 118.090 118.090 121.431 -3.341 RESID 89 (L): HA 3.909 3.909 4.064 -0.155 RESID 89 (L): CA 57.688 57.688 57.834 -0.146 RESID 89 (L): CB 41.436 41.436 41.482 -0.046 RESID 89 (L): H 7.441 7.441 8.158 -0.717 RESID 90 (I): HA 3.344 3.344 3.759 -0.415 RESID 90 (I): CA 65.082 65.082 64.722 0.360 RESID 90 (I): CB 37.556 37.556 37.544 0.012 RESID 91 (D): HA 3.894 3.894 4.439 -0.545 RESID 91 (D): CA 57.678 57.678 55.641 2.037 RESID 91 (D): CB 40.546 40.546 40.395 0.151 RESID 92 (K): N 119.422 119.422 119.967 -0.545 RESID 92 (K): CA 54.600 54.600 56.791 -2.191 RESID 92 (K): CB 32.014 32.014 33.243 -1.229 RESID 92 (K): H 7.903 7.903 7.326 0.577 RESID 93 (K): HA 4.541 4.541 4.046 0.495 RESID 93 (K): CA 55.202 55.202 59.002 -3.800 RESID 93 (K): CB 31.758 31.758 32.366 -0.608 RESID 94 (E): N 115.922 115.922 116.018 -0.096 RESID 94 (E): HA 4.283 4.283 4.261 0.022 RESID 94 (E): C 175.613 175.613 177.166 -1.553 RESID 94 (E): CA 56.296 56.296 56.596 -0.299 RESID 94 (E): CB 29.415 29.415 28.960 0.455 RESID 94 (E): H 8.140 8.140 8.262 -0.122 RESID 95 (V): N 121.304 121.304 115.721 5.583 RESID 95 (V): HA 3.773 3.773 3.598 0.175 RESID 95 (V): CA 62.257 62.257 64.781 -2.524 RESID 95 (V): CB 32.047 32.047 30.532 1.515 RESID 95 (V): H 8.003 8.003 7.791 0.212 RESID 96 (N): H 7.518 7.518 7.987 -0.469 RESID 97 (P): HA 4.319 4.319 4.100 0.219 RESID 97 (P): C 179.088 179.088 177.669 1.419 RESID 97 (P): CA 64.963 64.963 65.016 -0.053 RESID 97 (P): CB 32.035 32.035 31.764 0.272 RESID 98 (Q): N 117.793 117.793 117.235 0.558 RESID 98 (Q): HA 3.952 3.952 4.072 -0.120 RESID 98 (Q): C 179.272 179.272 177.488 1.784 RESID 98 (Q): CA 55.691 55.691 58.436 -2.745 RESID 98 (Q): CB 28.378 28.378 27.351 1.027 RESID 98 (Q): H 8.351 8.351 8.522 -0.171 RESID 99 (V): N 121.247 121.247 120.751 0.496 RESID 99 (V): HA 3.440 3.440 3.723 -0.283 RESID 99 (V): CA 67.776 67.776 65.935 1.841 RESID 99 (V): CB 31.574 31.574 31.724 -0.150 RESID 99 (V): H 7.901 7.901 7.956 -0.055 RESID 101 (A): HA 4.218 4.218 4.103 0.115 RESID 101 (A): C 179.599 179.599 178.971 0.628 RESID 101 (A): CA 54.685 54.685 54.579 0.106 RESID 101 (A): CB 17.562 17.562 18.053 -0.491 RESID 102 (A): N 119.533 119.533 121.746 -2.213 RESID 102 (A): HA 4.005 4.005 4.237 -0.232 RESID 102 (A): C 180.970 180.970 179.762 1.208 RESID 102 (A): CA 55.013 55.013 54.671 0.342 RESID 102 (A): CB 17.422 17.422 17.998 -0.576 RESID 102 (A): H 7.559 7.559 7.919 -0.360 RESID 103 (V): N 122.669 122.669 118.307 4.362 RESID 103 (V): HA 4.087 4.087 3.769 0.318 RESID 103 (V): C 175.666 175.666 176.934 -1.268 RESID 103 (V): CA 61.850 61.850 64.771 -2.921 RESID 103 (V): CB 32.576 32.576 30.882 1.694 RESID 103 (V): H 8.851 8.851 7.523 1.328 RESID 104 (A): N 128.048 128.048 119.162 8.886 RESID 104 (A): HA 4.288 4.288 4.107 0.181 RESID 104 (A): C 177.344 177.344 176.909 0.435 RESID 104 (A): CA 52.194 52.194 53.474 -1.280 RESID 104 (A): CB 19.021 19.021 19.489 -0.468 RESID 104 (A): H 8.374 8.374 8.154 0.220 RESID 105 (Q): N 120.285 120.285 114.269 6.016 RESID 105 (Q): HA 4.281 4.281 4.048 0.233 RESID 105 (Q): CA 55.656 55.656 56.450 -0.795 RESID 105 (Q): CB 32.581 32.581 27.809 4.772 RESID 105 (Q): H 8.374 8.374 7.675 0.699 RESID 106 (T): HA 4.293 4.293 4.133 0.160 RESID 106 (T): C 174.384 174.384 174.869 -0.485 RESID 106 (T): CA 61.663 61.663 64.356 -2.692 RESID 106 (T): CB 69.458 69.458 69.069 0.389 RESID 107 (E): N 122.744 122.744 119.962 2.782 RESID 107 (E): HA 4.241 4.241 4.566 -0.325 RESID 107 (E): C 176.331 176.331 174.966 1.365 RESID 107 (E): CA 56.621 56.621 54.941 1.680 RESID 107 (E): CB 30.004 30.004 32.100 -2.096 RESID 107 (E): H 8.415 8.415 7.705 0.710 RESID 108 (E): N 121.993 121.993 120.806 1.187 RESID 108 (E): HA 4.184 4.184 4.503 -0.319 RESID 108 (E): C 176.404 176.404 177.967 -1.563 RESID 108 (E): CA 56.721 56.721 55.710 1.011 RESID 108 (E): CB 29.770 29.770 29.703 0.067 RESID 108 (E): H 8.334 8.334 8.816 -0.482 RESID 109 (I): N 122.204 122.204 124.056 -1.852 RESID 109 (I): HA 4.052 4.052 3.718 0.334 RESID 109 (I): C 176.261 176.261 176.927 -0.666 RESID 109 (I): CA 61.245 61.245 63.818 -2.572 RESID 109 (I): CB 38.157 38.157 37.753 0.404 RESID 109 (I): H 8.068 8.068 8.930 -0.862 RESID 110 (L): N 125.608 125.608 121.088 4.520 RESID 110 (L): HA 4.295 4.295 3.921 0.374 RESID 110 (L): C 177.275 177.275 179.051 -1.776 RESID 110 (L): CA 55.103 55.103 57.918 -2.815 RESID 110 (L): CB 41.929 41.929 41.293 0.636 RESID 110 (L): H 8.187 8.187 7.684 0.503 RESID 111 (K): N 122.154 122.154 119.231 2.923 RESID 111 (K): HA 4.278 4.278 4.246 0.032 RESID 111 (K): C 176.606 176.606 177.622 -1.016 RESID 111 (K): CA 56.125 56.125 58.732 -2.607 RESID 111 (K): CB 32.423 32.423 32.470 -0.047 RESID 111 (K): H 8.206 8.206 8.455 -0.249 RESID 112 (S): N 116.381 116.381 113.335 3.046 RESID 112 (S): HA 4.395 4.395 4.240 0.155 RESID 112 (S): C 175.168 175.168 176.440 -1.272 RESID 112 (S): CA 58.456 58.456 61.091 -2.635 RESID 112 (S): CB 63.495 63.495 63.409 0.086 RESID 112 (S): H 8.217 8.217 7.616 0.601 RESID 113 (N): N 119.799 119.799 119.150 0.649 RESID 113 (N): HA 4.699 4.699 4.638 0.061 RESID 113 (N): C 175.552 175.552 175.497 0.055 RESID 113 (N): CA 53.592 53.592 55.119 -1.527 RESID 113 (N): CB 38.772 38.772 39.339 -0.567 RESID 113 (N): H 7.950 7.950 7.981 -0.031 RESID 114 (S): N 115.430 115.430 112.287 3.143 RESID 114 (S): HA 4.382 4.382 4.666 -0.284 RESID 114 (S): C 174.558 174.558 173.120 1.438 RESID 114 (S): CA 58.919 58.919 58.202 0.717 RESID 114 (S): CB 63.494 63.494 64.480 -0.986 RESID 114 (S): H 7.970 7.970 7.936 0.034 RESID 115 (Q): N 121.973 121.973 126.595 -4.622 RESID 115 (Q): HA 4.347 4.347 4.379 -0.032 RESID 115 (Q): C 176.246 176.246 176.495 -0.249 RESID 115 (Q): CA 56.036 56.036 56.050 -0.014 RESID 115 (Q): CB 29.196 29.196 28.177 1.019 RESID 115 (Q): H 8.382 8.382 8.815 -0.433 RESID 116 (T): N 114.701 114.701 112.825 1.876 RESID 116 (T): HA 4.238 4.238 3.967 0.271 RESID 116 (T): C 174.276 174.276 176.348 -2.072 RESID 116 (T): CA 62.221 62.221 65.264 -3.043 RESID 116 (T): CB 69.405 69.405 68.649 0.756 RESID 116 (T): H 8.070 8.070 7.533 0.537 RESID 117 (D): N 122.566 122.566 122.825 -0.259 RESID 117 (D): HA 4.575 4.575 4.431 0.144 RESID 117 (D): C 176.241 176.241 175.846 0.395 RESID 117 (D): CA 54.286 54.286 56.205 -1.919 RESID 117 (D): CB 40.609 40.609 41.079 -0.470 RESID 117 (D): H 8.288 8.288 8.295 -0.007 RESID 118 (L): N 122.118 122.118 120.371 1.747 RESID 118 (L): HA 4.163 4.163 4.410 -0.247 RESID 118 (L): C 177.637 177.637 176.071 1.566 RESID 118 (L): CA 55.475 55.475 53.625 1.850 RESID 118 (L): CB 41.964 41.964 41.261 0.703 RESID 118 (L): H 8.088 8.088 7.979 0.109 RESID 119 (E): N 119.527 119.527 121.681 -2.154 RESID 119 (E): HA 4.086 4.086 4.143 -0.057 RESID 119 (E): C 176.265 176.265 175.787 0.478 RESID 119 (E): CA 56.569 56.569 58.017 -1.448 RESID 119 (E): CB 29.486 29.486 30.328 -0.842 RESID 119 (E): H 8.134 8.134 8.413 -0.279 RESID 120 (H): N 118.076 118.076 113.299 4.777 RESID 120 (H): HA 4.485 4.485 4.585 -0.100 RESID 120 (H): CA 55.422 55.422 54.816 0.606 RESID 120 (H): CB 28.628 28.628 30.203 -1.575 RESID 120 (H): H 8.134 8.134 7.393 0.741 RESID 121 (H): N 119.323 119.323 117.899 1.424 RESID 121 (H): HA 4.242 4.242 4.855 -0.613 RESID 121 (H): CA 56.732 56.732 55.456 1.276 RESID 121 (H): H 8.372 8.372 8.404 -0.032 RESID 122 (H): N 126.032 126.032 121.036 4.996 RESID 122 (H): CA 57.036 57.036 55.970 1.066 RESID 122 (H): CB 29.923 29.923 31.664 -1.741 RESID 122 (H): H 7.900 7.900 8.757 -0.857 RESID 123 (H): N 121.012 121.012 123.897 -2.885 RESID 123 (H): HA 4.595 4.595 4.374 0.221 RESID 123 (H): CA 55.372 55.372 57.852 -2.481 RESID 123 (H): CB 29.165 29.165 30.108 -0.943 RESID 123 (H): H 8.595 8.595 9.021 -0.426 RESID 124 (H): N 120.343 120.343 116.203 4.140 RESID 124 (H): CA 57.380 57.380 58.293 -0.913 RESID 124 (H): CB 35.491 35.491 29.730 5.761 RESID 124 (H): H 8.558 8.558 8.625 -0.067 N HA C CA CB H RESID 4 (E): -0.263 ----- -3.126 0.938 0.071 -0.314 RESID 5 (L): -6.906 -0.182 0.344 -0.086 -0.871 0.655 RESID 6 (S): -4.745 0.105 1.618 -1.175 0.678 -0.034 RESID 7 (Q): -2.090 -0.025 ----- -0.193 ----- 0.171 RESID 8 (H): ----- ----- 1.223 ----- ----- ----- RESID 9 (E): 1.931 -0.220 -0.844 -1.376 -0.150 -0.077 RESID 10 (R): 0.433 0.100 0.048 -0.424 -0.965 1.279 RESID 11 (Y): 0.238 0.081 -0.917 -0.438 -0.310 -0.586 RESID 12 (V): 0.712 -0.515 -1.115 0.458 -0.429 0.536 RESID 13 (E): 1.606 0.142 -3.888 -2.584 -0.693 0.743 RESID 14 (Q): -1.097 -0.356 ----- -3.824 1.425 -0.998 RESID 15 (L): ----- 0.133 ----- 1.016 -0.103 ----- RESID 16 (K): ----- 0.059 -1.137 0.882 0.271 ----- RESID 17 (Q): -0.858 -0.015 ----- -0.625 -0.664 0.246 RESID 18 (A): ----- -0.222 -0.193 0.345 -0.253 ----- RESID 19 (L): -0.167 -0.176 -3.507 1.299 -0.966 0.907 RESID 20 (K): -2.972 ----- -1.303 1.095 ----- 0.558 RESID 21 (T): 3.529 0.024 -0.719 0.040 -0.160 0.178 RESID 22 (R): -0.243 0.196 -0.430 -1.454 -0.491 -0.398 RESID 23 (G): 1.674 ----- 0.151 1.141 ----- 0.144 RESID 24 (V): -0.597 -0.193 0.252 1.419 -1.083 0.195 RESID 25 (K): 5.115 -0.136 0.306 0.442 -1.793 0.203 RESID 26 (V): 3.478 -0.152 -1.511 -0.622 2.317 -0.699 RESID 27 (K): 6.235 0.093 ----- -1.852 -0.499 1.401 RESID 28 (Y): ----- ----- ----- -5.666 -0.228 ----- RESID 29 (A): -0.378 -0.315 0.615 0.157 0.595 -0.236 RESID 30 (D): -2.327 0.006 -0.102 -1.100 -0.477 -1.091 RESID 31 (L): 2.799 -0.794 ----- -1.189 -1.216 -0.172 RESID 32 (L): ----- -0.341 -0.284 -0.060 -0.560 ----- RESID 33 (K): -0.693 0.034 1.378 0.022 -0.899 -0.600 RESID 34 (F): 2.234 ----- ----- -1.120 ----- -0.910 RESID 35 (F): ----- -0.177 -0.736 -0.257 -1.885 ----- RESID 36 (D): -0.046 ----- -1.934 0.890 -0.748 0.369 RESID 37 (F): 3.460 ----- 0.875 0.872 -0.423 -0.434 RESID 38 (V): 8.097 -0.611 -1.371 1.786 -0.966 0.914 RESID 39 (K): -1.071 -0.410 -2.040 -0.002 -0.569 -0.650 RESID 40 (D): -1.769 -0.232 ----- -0.015 0.079 -0.024 RESID 41 (T): 1.563 ----- -0.424 ----- ----- -0.596 RESID 42 (C): -1.993 ----- ----- -2.766 2.738 -1.328 RESID 43 (P): ----- -0.452 0.236 1.079 -1.235 ----- RESID 44 (W): -3.988 -0.408 0.980 4.491 -1.172 -1.370 RESID 45 (F): 3.671 -0.116 ----- 5.189 -2.538 -0.300 RESID 46 (P): ----- -0.190 -0.201 0.670 -1.042 ----- RESID 47 (Q): -3.840 0.125 0.576 0.146 0.949 -1.059 RESID 48 (E): 0.616 -0.175 2.718 1.967 -2.162 0.461 RESID 49 (G): -3.152 ----- -2.286 1.511 ----- -0.282 RESID 50 (T): 0.767 -0.674 ----- 2.023 -0.800 0.014 RESID 51 (I): ----- -0.364 -2.154 -2.680 -3.068 ----- RESID 52 (D): -4.970 -0.205 0.277 -1.276 0.469 -1.160 RESID 53 (I): -2.806 -0.006 -0.366 -0.644 -0.737 0.140 RESID 54 (K): 2.060 0.108 1.345 0.102 0.133 -0.259 RESID 55 (R): 1.842 0.395 1.000 0.720 7.825 0.911 RESID 56 (W): -0.005 0.825 2.358 0.288 0.889 1.480 RESID 57 (R): 3.849 0.986 -0.521 0.227 -0.259 1.737 RESID 58 (R): 0.602 0.015 0.596 0.320 -0.296 0.208 RESID 59 (V): 3.060 -0.253 -0.948 0.637 -0.566 0.108 RESID 60 (G): -1.185 ----- 0.424 -1.051 ----- -0.471 RESID 61 (D): 0.887 -0.150 0.110 0.550 -0.616 -0.091 RESID 62 (C): 1.880 ----- -0.344 -1.517 -1.659 0.277 RESID 63 (F): 0.234 -0.197 0.185 -4.300 -2.055 0.087 RESID 64 (Q): -1.418 0.157 -0.132 -0.544 -0.188 -0.013 RESID 65 (D): 0.013 0.141 ----- 0.390 0.363 0.539 RESID 66 (Y): ----- 0.429 0.090 -1.159 -0.338 ----- RESID 67 (Y): 2.586 -0.312 0.505 0.122 0.266 0.422 RESID 68 (N): 1.945 0.033 -0.831 -0.601 -0.213 0.826 RESID 69 (T): 0.889 -0.056 -1.210 0.530 1.015 0.391 RESID 70 (F): -3.083 0.339 -0.252 -1.114 1.256 1.118 RESID 71 (G): 2.619 ----- ----- 0.468 ----- 0.402 RESID 72 (P): ----- 0.275 0.607 0.727 -0.742 ----- RESID 73 (E): -8.050 -0.098 0.182 0.142 -1.189 -0.523 RESID 74 (K): -0.229 -0.039 -0.053 -0.834 1.237 -0.734 RESID 75 (V): -2.588 0.362 ----- -3.614 2.246 -0.762 RESID 76 (P): ----- 0.156 1.392 -1.044 -0.407 ----- RESID 77 (V): -6.694 0.030 ----- 0.934 0.215 0.119 RESID 78 (T): -4.567 -0.151 -0.389 -3.298 0.352 -1.011 RESID 79 (A): -0.560 -0.298 -0.157 0.062 -1.017 0.355 RESID 80 (F): -4.392 -0.036 0.771 1.935 -1.000 -1.745 RESID 81 (S): 0.453 ----- ----- -0.276 ----- -0.379 RESID 82 (Y): -0.165 -0.002 0.093 -1.380 -4.100 0.573 RESID 83 (W): 0.618 0.242 ----- 2.998 -0.801 0.565 RESID 84 (N): ----- 0.431 -1.443 0.774 1.447 ----- RESID 85 (L): 0.011 -0.014 -0.053 0.484 -0.274 -0.133 RESID 86 (I): -2.282 -0.160 -1.077 -4.135 -3.642 -0.677 RESID 87 (K): 1.430 -0.601 -0.998 0.460 -0.867 0.130 RESID 88 (E): -2.646 -0.265 -0.005 0.873 0.239 0.130 RESID 89 (L): -3.341 -0.155 ----- -0.146 -0.046 -0.717 RESID 90 (I): ----- -0.415 ----- 0.360 0.012 ----- RESID 91 (D): ----- -0.545 ----- 2.037 0.151 ----- RESID 92 (K): -0.545 ----- ----- -2.191 -1.229 0.577 RESID 93 (K): ----- 0.495 ----- -3.800 -0.608 ----- RESID 94 (E): -0.096 0.022 -1.553 -0.299 0.455 -0.122 RESID 95 (V): 5.583 0.175 ----- -2.524 1.515 0.212 RESID 96 (N): ----- ----- ----- ----- ----- -0.469 RESID 97 (P): ----- 0.219 1.419 -0.053 0.272 ----- RESID 98 (Q): 0.558 -0.120 1.784 -2.745 1.027 -0.171 RESID 99 (V): 0.496 -0.283 ----- 1.841 -0.150 -0.055 RESID 101 (A): ----- 0.115 0.628 0.106 -0.491 ----- RESID 102 (A): -2.213 -0.232 1.208 0.342 -0.576 -0.360 RESID 103 (V): 4.362 0.318 -1.268 -2.921 1.694 1.328 RESID 104 (A): 8.886 0.181 0.435 -1.280 -0.468 0.220 RESID 105 (Q): 6.016 0.233 ----- -0.795 4.772 0.699 RESID 106 (T): ----- 0.160 -0.485 -2.692 0.389 ----- RESID 107 (E): 2.782 -0.325 1.365 1.680 -2.096 0.710 RESID 108 (E): 1.187 -0.319 -1.563 1.011 0.067 -0.482 RESID 109 (I): -1.852 0.334 -0.666 -2.572 0.404 -0.862 RESID 110 (L): 4.520 0.374 -1.776 -2.815 0.636 0.503 RESID 111 (K): 2.923 0.032 -1.016 -2.607 -0.047 -0.249 RESID 112 (S): 3.046 0.155 -1.272 -2.635 0.086 0.601 RESID 113 (N): 0.649 0.061 0.055 -1.527 -0.567 -0.031 RESID 114 (S): 3.143 -0.284 1.438 0.717 -0.986 0.034 RESID 115 (Q): -4.622 -0.032 -0.249 -0.014 1.019 -0.433 RESID 116 (T): 1.876 0.271 -2.072 -3.043 0.756 0.537 RESID 117 (D): -0.259 0.144 0.395 -1.919 -0.470 -0.007 RESID 118 (L): 1.747 -0.247 1.566 1.850 0.703 0.109 RESID 119 (E): -2.154 -0.057 0.478 -1.448 -0.842 -0.279 RESID 120 (H): 4.777 -0.100 ----- 0.606 -1.575 0.741 RESID 121 (H): 1.424 -0.613 ----- 1.276 ----- -0.032 RESID 122 (H): 4.996 ----- ----- 1.066 -1.741 -0.857 RESID 123 (H): -2.885 0.221 ----- -2.481 -0.943 -0.426 RESID 124 (H): 4.140 ----- ----- -0.913 5.761 -0.067 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 100 Average Difference: -0.349 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 107 Average Difference: 0.038 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 89 Average Difference: 0.205 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 1.767 ppm Count: 118 Average Difference: 0.345 +/- 1.740 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 108 Average Difference: 0.152 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 101 Average Difference: -0.007 +/- 0.660 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.255 1.973 RESID 3 (Q): HA 3.896 3.896 4.068 -0.172 RESID 3 (Q): C 178.672 178.672 178.224 0.448 RESID 3 (Q): CA 58.794 58.794 58.150 0.644 RESID 3 (Q): H 9.310 9.310 8.597 0.713 RESID 4 (E): N 119.529 119.529 119.794 -0.265 RESID 4 (E): C 175.504 175.504 178.621 -3.117 RESID 4 (E): CA 59.561 59.561 58.352 1.209 RESID 4 (E): CB 28.876 28.876 28.819 0.057 RESID 4 (E): H 8.489 8.489 8.778 -0.289 RESID 5 (L): N 114.832 114.832 122.239 -7.407 RESID 5 (L): HA 3.716 3.716 3.961 -0.245 RESID 5 (L): C 178.276 178.276 178.016 0.260 RESID 5 (L): CA 57.813 57.813 57.905 -0.092 RESID 5 (L): CB 40.844 40.844 41.693 -0.849 RESID 5 (L): H 8.210 8.210 7.684 0.526 RESID 6 (S): N 109.726 109.726 114.586 -4.860 RESID 6 (S): HA 4.127 4.127 4.132 -0.005 RESID 6 (S): C 178.508 178.508 176.919 1.589 RESID 6 (S): CA 60.401 60.401 61.823 -1.422 RESID 6 (S): CB 63.535 63.535 62.726 0.809 RESID 6 (S): H 8.247 8.247 7.996 0.251 RESID 7 (Q): N 117.203 117.203 119.240 -2.037 RESID 7 (Q): HA 4.026 4.026 4.125 -0.099 RESID 7 (Q): CA 58.474 58.474 58.356 0.118 RESID 7 (Q): H 8.719 8.719 8.788 -0.069 RESID 8 (H): C 178.622 178.622 177.303 1.319 RESID 9 (E): N 120.357 120.357 119.370 0.987 RESID 9 (E): HA 3.969 3.969 4.153 -0.184 RESID 9 (E): C 178.408 178.408 179.122 -0.714 RESID 9 (E): CA 58.244 58.244 59.648 -1.404 RESID 9 (E): CB 29.013 29.013 29.663 -0.649 RESID 9 (E): H 7.701 7.701 7.861 -0.160 RESID 10 (R): N 118.791 118.791 118.188 0.603 RESID 10 (R): HA 4.124 4.124 3.993 0.131 RESID 10 (R): C 178.599 178.599 178.680 -0.081 RESID 10 (R): CA 58.633 58.633 59.146 -0.513 RESID 10 (R): CB 29.005 29.005 30.158 -1.153 RESID 10 (R): H 8.910 8.910 7.666 1.244 RESID 11 (Y): N 121.239 121.239 120.673 0.566 RESID 11 (Y): HA 4.186 4.186 4.078 0.108 RESID 11 (Y): C 176.644 176.644 177.709 -1.065 RESID 11 (Y): CA 61.311 61.311 61.705 -0.394 RESID 11 (Y): CB 37.956 37.956 38.060 -0.104 RESID 11 (Y): H 7.562 7.562 8.629 -1.067 RESID 12 (V): N 119.249 119.249 118.722 0.527 RESID 12 (V): HA 3.119 3.119 3.545 -0.426 RESID 12 (V): C 177.275 177.275 178.040 -0.765 RESID 12 (V): CA 66.925 66.925 66.123 0.802 RESID 12 (V): CB 30.981 30.981 31.750 -0.769 RESID 12 (V): H 8.087 8.087 7.524 0.563 RESID 13 (E): N 119.569 119.569 118.418 1.151 RESID 13 (E): HA 4.213 4.213 3.932 0.281 RESID 13 (E): C 175.207 175.207 178.732 -3.525 RESID 13 (E): CA 55.971 55.971 59.205 -3.234 RESID 13 (E): CB 28.439 28.439 29.636 -1.197 RESID 13 (E): H 8.312 8.312 7.536 0.776 RESID 14 (Q): N 119.375 119.375 120.280 -0.905 RESID 14 (Q): HA 3.657 3.657 3.984 -0.327 RESID 14 (Q): CA 54.294 54.294 58.495 -4.201 RESID 14 (Q): CB 29.681 29.681 28.320 1.361 RESID 14 (Q): H 7.690 7.690 8.844 -1.154 RESID 15 (L): HA 3.865 3.865 3.714 0.151 RESID 15 (L): CA 58.177 58.177 57.345 0.832 RESID 15 (L): CB 40.693 40.693 40.695 -0.002 RESID 16 (K): HA 3.737 3.737 3.785 -0.048 RESID 16 (K): C 177.817 177.817 179.462 -1.645 RESID 16 (K): CA 60.352 60.352 59.388 0.964 RESID 16 (K): CB 32.106 32.106 32.033 0.073 RESID 17 (Q): N 117.498 117.498 118.430 -0.932 RESID 17 (Q): HA 3.864 3.864 3.983 -0.119 RESID 17 (Q): CA 58.307 58.307 58.383 -0.076 RESID 17 (Q): CB 27.788 27.788 28.576 -0.788 RESID 17 (Q): H 7.862 7.862 7.816 0.046 RESID 18 (A): HA 3.793 3.793 3.990 -0.197 RESID 18 (A): C 179.147 179.147 179.184 -0.037 RESID 18 (A): CA 54.792 54.792 54.702 0.090 RESID 18 (A): CB 17.693 17.693 18.200 -0.507 RESID 19 (L): N 117.278 117.278 117.140 0.138 RESID 19 (L): HA 3.784 3.784 3.947 -0.163 RESID 19 (L): C 174.935 174.935 178.461 -3.526 RESID 19 (L): CA 57.731 57.731 56.435 1.296 RESID 19 (L): CB 40.703 40.703 41.716 -1.013 RESID 19 (L): H 8.168 8.168 7.398 0.770 RESID 20 (K): N 118.025 118.025 120.459 -2.434 RESID 20 (K): C 177.982 177.982 179.191 -1.209 RESID 20 (K): CA 60.439 60.439 59.304 1.135 RESID 20 (K): H 8.345 8.345 7.570 0.775 RESID 21 (T): N 116.345 116.345 111.305 5.040 RESID 21 (T): HA 4.126 4.126 4.120 0.006 RESID 21 (T): C 175.469 175.469 175.912 -0.443 RESID 21 (T): CA 64.643 64.643 64.132 0.511 RESID 21 (T): CB 68.652 68.652 68.776 -0.124 RESID 21 (T): H 7.896 7.896 7.573 0.323 RESID 22 (R): N 118.792 118.792 120.267 -1.475 RESID 22 (R): HA 4.375 4.375 4.298 0.077 RESID 22 (R): C 176.364 176.364 176.961 -0.597 RESID 22 (R): CA 54.157 54.157 54.980 -0.823 RESID 22 (R): CB 29.453 29.453 29.189 0.264 RESID 22 (R): H 7.317 7.317 7.738 -0.421 RESID 23 (G): N 108.428 108.428 106.695 1.733 RESID 23 (G): C 174.154 174.154 173.985 0.169 RESID 23 (G): CA 45.953 45.953 45.007 0.946 RESID 23 (G): H 7.881 7.881 7.637 0.244 RESID 24 (V): N 117.319 117.319 118.900 -1.581 RESID 24 (V): HA 4.036 4.036 4.231 -0.195 RESID 24 (V): C 175.601 175.601 175.256 0.345 RESID 24 (V): CA 61.635 61.635 60.665 0.970 RESID 24 (V): CB 32.589 32.589 33.476 -0.887 RESID 24 (V): H 7.431 7.431 7.269 0.162 RESID 25 (K): N 127.424 127.424 123.032 4.392 RESID 25 (K): HA 4.336 4.336 4.539 -0.203 RESID 25 (K): C 175.550 175.550 174.984 0.566 RESID 25 (K): CA 55.811 55.811 55.379 0.432 RESID 25 (K): CB 32.269 32.269 34.428 -2.159 RESID 25 (K): H 8.665 8.665 8.310 0.355 RESID 26 (V): N 120.764 120.764 117.814 2.950 RESID 26 (V): HA 4.140 4.140 4.564 -0.424 RESID 26 (V): C 174.206 174.206 174.617 -0.411 RESID 26 (V): CA 60.316 60.316 61.001 -0.684 RESID 26 (V): CB 33.920 33.920 32.319 1.601 RESID 26 (V): H 7.545 7.545 8.320 -0.775 RESID 27 (K): N 125.707 125.707 125.858 -0.151 RESID 27 (K): HA 4.115 4.115 4.600 -0.485 RESID 27 (K): CA 55.211 55.211 54.007 1.204 RESID 27 (K): CB 31.930 31.930 36.179 -4.249 RESID 27 (K): H 8.608 8.608 9.202 -0.594 RESID 28 (Y): CA 56.418 56.418 62.075 -5.657 RESID 28 (Y): CB 37.036 37.036 37.469 -0.433 RESID 29 (A): N 120.712 120.712 120.711 0.001 RESID 29 (A): HA 3.712 3.712 4.045 -0.333 RESID 29 (A): C 180.210 180.210 179.562 0.648 RESID 29 (A): CA 54.911 54.911 54.657 0.253 RESID 29 (A): CB 18.034 18.034 17.578 0.456 RESID 29 (A): H 8.326 8.326 8.317 0.009 RESID 30 (D): N 117.166 117.166 119.665 -2.499 RESID 30 (D): HA 4.379 4.379 4.316 0.063 RESID 30 (D): C 178.427 178.427 178.539 -0.112 RESID 30 (D): CA 56.459 56.459 58.475 -2.016 RESID 30 (D): CB 39.962 39.962 40.546 -0.584 RESID 30 (D): H 6.913 6.913 8.908 -1.995 RESID 31 (L): N 123.105 123.105 120.022 3.083 RESID 31 (L): HA 3.491 3.491 4.244 -0.753 RESID 31 (L): CA 56.841 56.841 58.304 -1.463 RESID 31 (L): CB 40.888 40.888 42.016 -1.128 RESID 31 (L): H 7.543 7.543 7.577 -0.034 RESID 32 (L): HA 3.611 3.611 3.954 -0.343 RESID 32 (L): C 179.120 179.120 179.417 -0.297 RESID 32 (L): CA 58.103 58.103 58.097 0.006 RESID 32 (L): CB 40.594 40.594 41.178 -0.584 RESID 33 (K): N 118.074 118.074 118.644 -0.570 RESID 33 (K): HA 4.202 4.202 4.154 0.048 RESID 33 (K): C 180.044 180.044 178.644 1.400 RESID 33 (K): CA 59.081 59.081 58.996 0.085 RESID 33 (K): CB 31.735 31.735 32.696 -0.960 RESID 33 (K): H 7.189 7.189 8.021 -0.832 RESID 34 (F): N 122.977 122.977 120.813 2.164 RESID 34 (F): CA 60.402 60.402 61.683 -1.281 RESID 34 (F): H 7.768 7.768 8.860 -1.092 RESID 35 (F): HA 3.800 3.800 4.078 -0.278 RESID 35 (F): C 176.355 176.355 177.185 -0.830 RESID 35 (F): CA 61.813 61.813 62.072 -0.259 RESID 35 (F): CB 37.164 37.164 39.027 -1.863 RESID 36 (D): N 119.969 119.969 119.927 0.042 RESID 36 (D): C 177.087 177.087 178.999 -1.912 RESID 36 (D): CA 58.278 58.278 57.446 0.832 RESID 36 (D): CB 39.578 39.578 40.289 -0.711 RESID 36 (D): H 8.338 8.338 7.978 0.360 RESID 37 (F): N 122.901 122.901 119.478 3.423 RESID 37 (F): C 178.788 178.788 178.007 0.781 RESID 37 (F): CA 61.416 61.416 60.706 0.710 RESID 37 (F): CB 38.369 38.369 38.717 -0.348 RESID 37 (F): H 7.860 7.860 8.323 -0.463 RESID 38 (V): N 122.329 122.329 114.631 7.698 RESID 38 (V): HA 3.100 3.100 3.691 -0.591 RESID 38 (V): C 176.147 176.147 177.693 -1.546 RESID 38 (V): CA 67.153 67.153 65.166 1.987 RESID 38 (V): CB 30.625 30.625 31.803 -1.178 RESID 38 (V): H 8.451 8.451 7.752 0.699 RESID 39 (K): N 118.837 118.837 120.580 -1.743 RESID 39 (K): HA 3.473 3.473 3.990 -0.517 RESID 39 (K): C 176.361 176.361 178.187 -1.826 RESID 39 (K): CA 59.519 59.519 59.524 -0.005 RESID 39 (K): CB 31.628 31.628 32.286 -0.658 RESID 39 (K): H 7.581 7.581 8.280 -0.699 RESID 40 (D): N 116.210 116.210 118.908 -2.698 RESID 40 (D): HA 4.261 4.261 4.474 -0.213 RESID 40 (D): CA 56.580 56.580 56.787 -0.207 RESID 40 (D): CB 40.977 40.977 40.841 0.136 RESID 40 (D): H 8.052 8.052 8.281 -0.229 RESID 41 (T): N 109.215 109.215 108.971 0.244 RESID 41 (T): C 174.559 174.559 174.391 0.168 RESID 41 (T): H 7.232 7.232 7.622 -0.390 RESID 42 (C): N 117.927 117.927 119.724 -1.797 RESID 42 (C): CA 55.865 55.865 58.296 -2.431 RESID 42 (C): CB 28.500 28.500 25.674 2.826 RESID 42 (C): H 7.197 7.197 8.264 -1.067 RESID 43 (P): HA 3.987 3.987 3.913 0.074 RESID 43 (P): C 176.688 176.688 176.433 0.255 RESID 43 (P): CA 65.206 65.206 63.854 1.352 RESID 43 (P): CB 30.767 30.767 32.037 -1.270 RESID 44 (W): N 113.805 113.805 115.871 -2.066 RESID 44 (W): HA 4.361 4.361 4.698 -0.337 RESID 44 (W): C 176.982 176.982 175.857 1.125 RESID 44 (W): CA 61.758 61.758 57.536 4.222 RESID 44 (W): CB 27.771 27.771 28.633 -0.862 RESID 44 (W): H 6.632 6.632 7.942 -1.310 RESID 45 (F): N 123.019 123.019 113.461 9.558 RESID 45 (F): HA 4.043 4.043 4.177 -0.134 RESID 45 (F): CA 62.990 62.990 58.158 4.832 RESID 45 (F): CB 35.109 35.109 36.183 -1.074 RESID 45 (F): H 7.302 7.302 6.926 0.376 RESID 46 (P): HA 4.015 4.015 4.165 -0.150 RESID 46 (P): C 176.462 176.462 177.503 -1.041 RESID 46 (P): CA 64.582 64.582 64.902 -0.320 RESID 46 (P): CB 30.254 30.254 31.543 -1.289 RESID 47 (Q): N 114.404 114.404 117.208 -2.804 RESID 47 (Q): HA 3.941 3.941 4.072 -0.131 RESID 47 (Q): C 177.234 177.234 177.284 -0.050 RESID 47 (Q): CA 58.328 58.328 58.404 -0.076 RESID 47 (Q): CB 28.471 28.471 28.401 0.070 RESID 47 (Q): H 6.544 6.544 8.220 -1.676 RESID 48 (E): N 117.356 117.356 116.877 0.479 RESID 48 (E): HA 4.085 4.085 4.340 -0.255 RESID 48 (E): C 179.130 179.130 177.301 1.829 RESID 48 (E): CA 58.215 58.215 56.376 1.839 RESID 48 (E): CB 29.247 29.247 31.165 -1.918 RESID 48 (E): H 7.710 7.710 8.211 -0.501 RESID 49 (G): N 105.456 105.456 108.519 -3.063 RESID 49 (G): C 171.006 171.006 173.739 -2.733 RESID 49 (G): CA 47.085 47.085 45.213 1.872 RESID 49 (G): H 7.296 7.296 7.954 -0.658 RESID 50 (T): N 114.015 114.015 114.454 -0.439 RESID 50 (T): HA 4.248 4.248 4.676 -0.428 RESID 50 (T): CA 61.830 61.830 59.532 2.298 RESID 50 (T): CB 70.692 70.692 71.564 -0.872 RESID 50 (T): H 7.599 7.599 7.517 0.082 RESID 51 (I): HA 4.135 4.135 4.485 -0.350 RESID 51 (I): C 172.608 172.608 174.724 -2.116 RESID 51 (I): CA 59.075 59.075 60.788 -1.713 RESID 51 (I): CB 35.416 35.416 39.648 -4.232 RESID 52 (D): N 121.859 121.859 127.420 -5.561 RESID 52 (D): HA 4.625 4.625 5.042 -0.417 RESID 52 (D): C 175.770 175.770 175.694 0.076 RESID 52 (D): CA 51.634 51.634 53.272 -1.637 RESID 52 (D): CB 42.528 42.528 42.375 0.153 RESID 52 (D): H 7.176 7.176 9.560 -2.384 RESID 53 (I): N 119.549 119.549 123.480 -3.931 RESID 53 (I): HA 4.150 4.150 4.363 -0.213 RESID 53 (I): C 176.961 176.961 177.465 -0.504 RESID 53 (I): CA 61.899 61.899 62.712 -0.813 RESID 53 (I): CB 37.700 37.700 38.695 -0.995 RESID 53 (I): H 8.777 8.777 8.750 0.027 RESID 54 (K): N 123.515 123.515 120.937 2.578 RESID 54 (K): HA 4.116 4.116 4.089 0.027 RESID 54 (K): C 180.448 180.448 178.682 1.766 RESID 54 (K): CA 59.934 59.934 59.733 0.201 RESID 54 (K): CB 31.875 31.875 32.350 -0.475 RESID 54 (K): H 8.106 8.106 8.363 -0.257 RESID 55 (R): N 120.371 120.371 119.556 0.815 RESID 55 (R): HA 4.422 4.422 4.003 0.419 RESID 55 (R): C 179.159 179.159 177.906 1.253 RESID 55 (R): CA 59.726 59.726 59.300 0.427 RESID 55 (R): CB 37.368 37.368 29.614 7.754 RESID 55 (R): H 9.183 9.183 8.478 0.705 RESID 56 (W): N 120.755 120.755 118.894 1.861 RESID 56 (W): HA 4.747 4.747 3.860 0.887 RESID 56 (W): C 179.954 179.954 177.443 2.511 RESID 56 (W): CA 60.105 60.105 59.995 0.110 RESID 56 (W): CB 29.997 29.997 29.138 0.859 RESID 56 (W): H 8.927 8.927 7.758 1.169 RESID 57 (R): N 122.194 122.194 117.587 4.607 RESID 57 (R): HA 4.406 4.406 3.498 0.908 RESID 57 (R): C 178.101 178.101 178.425 -0.324 RESID 57 (R): CA 60.198 60.198 59.630 0.568 RESID 57 (R): CB 29.585 29.585 29.741 -0.155 RESID 57 (R): H 9.220 9.220 7.442 1.778 RESID 58 (R): N 120.674 120.674 119.883 0.791 RESID 58 (R): HA 4.186 4.186 3.916 0.270 RESID 58 (R): C 179.445 179.445 178.745 0.700 RESID 58 (R): CA 59.832 59.832 59.475 0.357 RESID 58 (R): CB 29.753 29.753 29.843 -0.090 RESID 58 (R): H 7.605 7.605 7.428 0.177 RESID 59 (V): N 121.833 121.833 119.256 2.577 RESID 59 (V): HA 3.675 3.675 3.797 -0.122 RESID 59 (V): C 176.565 176.565 177.222 -0.657 RESID 59 (V): CA 65.920 65.920 65.414 0.506 RESID 59 (V): CB 30.785 30.785 31.267 -0.482 RESID 59 (V): H 7.819 7.819 7.716 0.103 RESID 60 (G): N 106.521 106.521 106.946 -0.425 RESID 60 (G): C 175.923 175.923 175.798 0.125 RESID 60 (G): CA 45.982 45.982 46.945 -0.963 RESID 60 (G): H 7.540 7.540 8.032 -0.492 RESID 61 (D): N 123.066 123.066 123.612 -0.546 RESID 61 (D): HA 4.261 4.261 4.508 -0.247 RESID 61 (D): C 178.537 178.537 178.365 0.172 RESID 61 (D): CA 56.907 56.907 57.238 -0.331 RESID 61 (D): CB 39.654 39.654 40.541 -0.887 RESID 61 (D): H 8.197 8.197 8.140 0.057 RESID 62 (C): N 121.005 121.005 119.130 1.875 RESID 62 (C): C 177.083 177.083 176.641 0.442 RESID 62 (C): CA 62.380 62.380 64.227 -1.847 RESID 62 (C): CB 26.011 26.011 27.211 -1.200 RESID 62 (C): H 7.858 7.858 7.593 0.266 RESID 63 (F): N 119.362 119.362 118.515 0.847 RESID 63 (F): HA 4.117 4.117 4.316 -0.199 RESID 63 (F): C 178.081 178.081 178.024 0.057 RESID 63 (F): CA 57.843 57.843 62.168 -4.325 RESID 63 (F): CB 36.605 36.605 38.773 -2.168 RESID 63 (F): H 8.530 8.530 7.925 0.605 RESID 64 (Q): N 118.829 118.829 120.339 -1.510 RESID 64 (Q): HA 4.199 4.199 4.023 0.176 RESID 64 (Q): C 177.645 177.645 177.853 -0.208 RESID 64 (Q): CA 59.094 59.094 59.516 -0.422 RESID 64 (Q): CB 28.337 28.337 28.474 -0.137 RESID 64 (Q): H 8.236 8.236 8.323 -0.087 RESID 65 (D): N 120.234 120.234 120.256 -0.022 RESID 65 (D): HA 4.481 4.481 4.335 0.146 RESID 65 (D): CA 57.301 57.301 56.915 0.386 RESID 65 (D): CB 40.773 40.773 40.423 0.350 RESID 65 (D): H 8.257 8.257 7.806 0.451 RESID 66 (Y): HA 4.598 4.598 4.259 0.339 RESID 66 (Y): C 178.524 178.524 178.484 0.040 RESID 66 (Y): CA 60.355 60.355 61.383 -1.028 RESID 66 (Y): CB 37.796 37.796 38.174 -0.378 RESID 67 (Y): N 122.741 122.741 120.203 2.538 RESID 67 (Y): HA 4.044 4.044 4.197 -0.153 RESID 67 (Y): C 178.220 178.220 177.621 0.599 RESID 67 (Y): CA 61.726 61.726 61.831 -0.105 RESID 67 (Y): CB 38.932 38.932 38.479 0.453 RESID 67 (Y): H 9.083 9.083 8.908 0.175 RESID 68 (N): N 118.530 118.530 116.237 2.293 RESID 68 (N): HA 4.378 4.378 4.361 0.017 RESID 68 (N): C 176.633 176.633 177.421 -0.788 RESID 68 (N): CA 55.293 55.293 55.833 -0.540 RESID 68 (N): CB 37.860 37.860 38.037 -0.177 RESID 68 (N): H 8.796 8.796 7.931 0.865 RESID 69 (T): N 114.328 114.328 113.622 0.706 RESID 69 (T): HA 3.872 3.872 4.023 -0.151 RESID 69 (T): C 174.832 174.832 176.326 -1.494 RESID 69 (T): CA 65.224 65.224 64.838 0.386 RESID 69 (T): CB 69.484 69.484 68.729 0.755 RESID 69 (T): H 7.960 7.960 7.501 0.459 RESID 70 (F): N 118.107 118.107 121.575 -3.468 RESID 70 (F): HA 4.626 4.626 4.285 0.341 RESID 70 (F): C 176.495 176.495 176.477 0.018 RESID 70 (F): CA 58.409 58.409 59.730 -1.321 RESID 70 (F): CB 40.742 40.742 39.642 1.100 RESID 70 (F): H 8.591 8.591 7.637 0.954 RESID 71 (G): N 109.309 109.309 106.884 2.425 RESID 71 (G): CA 44.684 44.684 44.130 0.554 RESID 71 (G): H 7.893 7.893 7.460 0.433 RESID 72 (P): HA 4.691 4.691 4.401 0.290 RESID 72 (P): C 177.772 177.772 176.866 0.906 RESID 72 (P): CA 63.458 63.458 62.537 0.921 RESID 72 (P): CB 31.823 31.823 32.164 -0.341 RESID 73 (E): N 117.421 117.421 125.309 -7.888 RESID 73 (E): HA 4.061 4.061 4.119 -0.058 RESID 73 (E): C 177.236 177.236 177.166 0.070 RESID 73 (E): CA 58.570 58.570 58.534 0.036 RESID 73 (E): CB 28.853 28.853 30.017 -1.164 RESID 73 (E): H 8.595 8.595 9.008 -0.413 RESID 74 (K): N 116.846 116.846 116.743 0.103 RESID 74 (K): HA 4.381 4.381 4.443 -0.062 RESID 74 (K): C 175.662 175.662 175.552 0.110 RESID 74 (K): CA 55.263 55.263 56.102 -0.839 RESID 74 (K): CB 33.891 33.891 32.932 0.959 RESID 74 (K): H 7.493 7.493 8.216 -0.723 RESID 75 (V): N 118.056 118.056 120.446 -2.390 RESID 75 (V): HA 4.423 4.423 4.070 0.353 RESID 75 (V): CA 58.438 58.438 62.546 -4.108 RESID 75 (V): CB 33.763 33.763 31.055 2.708 RESID 75 (V): H 7.342 7.342 8.139 -0.797 RESID 76 (P): HA 4.585 4.585 4.450 0.135 RESID 76 (P): C 178.543 178.543 177.392 1.151 RESID 76 (P): CA 61.911 61.911 62.854 -0.943 RESID 76 (P): CB 32.035 32.035 32.523 -0.488 RESID 77 (V): N 119.825 119.825 126.660 -6.835 RESID 77 (V): HA 3.921 3.921 3.910 0.011 RESID 77 (V): CA 65.316 65.316 64.162 1.154 RESID 77 (V): CB 31.316 31.316 31.104 0.212 RESID 77 (V): H 8.604 8.604 8.477 0.127 RESID 78 (T): N 109.390 109.390 113.423 -4.033 RESID 78 (T): HA 3.914 3.914 3.977 -0.063 RESID 78 (T): C 175.732 175.732 176.197 -0.465 RESID 78 (T): CA 62.803 62.803 65.955 -3.152 RESID 78 (T): CB 68.357 68.357 68.280 0.077 RESID 78 (T): H 7.380 7.380 8.398 -1.018 RESID 79 (A): N 123.661 123.661 124.194 -0.533 RESID 79 (A): HA 4.001 4.001 4.331 -0.330 RESID 79 (A): C 179.527 179.527 180.039 -0.512 RESID 79 (A): CA 55.091 55.091 55.007 0.084 RESID 79 (A): CB 17.561 17.561 18.354 -0.792 RESID 79 (A): H 7.811 7.811 7.614 0.197 RESID 80 (F): N 114.258 114.258 118.217 -3.959 RESID 80 (F): HA 4.452 4.452 4.603 -0.151 RESID 80 (F): C 178.586 178.586 178.084 0.502 RESID 80 (F): CA 61.656 61.656 59.746 1.910 RESID 80 (F): CB 37.694 37.694 38.626 -0.932 RESID 80 (F): H 7.306 7.306 9.092 -1.786 RESID 81 (S): N 116.865 116.865 116.100 0.765 RESID 81 (S): CA 61.824 61.824 62.039 -0.215 RESID 81 (S): H 7.733 7.733 7.868 -0.135 RESID 82 (Y): N 121.932 121.932 121.932 0.000 RESID 82 (Y): HA 4.133 4.133 4.125 0.008 RESID 82 (Y): C 177.701 177.701 177.497 0.204 RESID 82 (Y): CA 60.027 60.027 62.289 -2.262 RESID 82 (Y): CB 34.104 34.104 38.156 -4.051 RESID 82 (Y): H 8.151 8.151 7.853 0.298 RESID 83 (W): N 120.817 120.817 119.942 0.875 RESID 83 (W): HA 4.436 4.436 4.260 0.176 RESID 83 (W): CA 63.975 63.975 61.214 2.761 RESID 83 (W): CB 28.557 28.557 29.340 -0.783 RESID 83 (W): H 8.645 8.645 8.155 0.490 RESID 84 (N): HA 4.230 4.230 3.796 0.434 RESID 84 (N): C 176.140 176.140 177.578 -1.438 RESID 84 (N): CA 56.683 56.683 55.946 0.737 RESID 84 (N): CB 39.116 39.116 37.769 1.347 RESID 85 (L): N 121.884 121.884 121.964 -0.080 RESID 85 (L): HA 4.054 4.054 4.058 -0.004 RESID 85 (L): C 178.369 178.369 178.330 0.039 RESID 85 (L): CA 58.228 58.228 57.734 0.494 RESID 85 (L): CB 41.576 41.576 41.826 -0.250 RESID 85 (L): H 7.751 7.751 7.953 -0.202 RESID 86 (I): N 116.825 116.825 118.843 -2.018 RESID 86 (I): HA 3.462 3.462 3.582 -0.120 RESID 86 (I): C 176.809 176.809 177.998 -1.189 RESID 86 (I): CA 61.345 61.345 65.314 -3.969 RESID 86 (I): CB 34.099 34.099 37.633 -3.534 RESID 86 (I): H 7.952 7.952 8.487 -0.535 RESID 87 (K): N 121.846 121.846 119.661 2.185 RESID 87 (K): HA 3.231 3.231 3.877 -0.646 RESID 87 (K): C 177.221 177.221 178.113 -0.892 RESID 87 (K): CA 60.033 60.033 59.757 0.276 RESID 87 (K): CB 31.005 31.005 31.723 -0.718 RESID 87 (K): H 7.876 7.876 7.769 0.107 RESID 88 (E): N 116.331 116.331 119.586 -3.255 RESID 88 (E): HA 3.861 3.861 4.118 -0.257 RESID 88 (E): C 178.810 178.810 178.610 0.200 RESID 88 (E): CA 58.949 58.949 58.298 0.651 RESID 88 (E): CB 29.221 29.221 28.823 0.398 RESID 88 (E): H 7.679 7.679 7.593 0.086 RESID 89 (L): N 118.090 118.090 121.877 -3.787 RESID 89 (L): HA 3.909 3.909 4.052 -0.143 RESID 89 (L): CA 57.688 57.688 57.890 -0.202 RESID 89 (L): CB 41.436 41.436 41.480 -0.044 RESID 89 (L): H 7.441 7.441 8.174 -0.733 RESID 90 (I): HA 3.344 3.344 3.729 -0.385 RESID 90 (I): CA 65.082 65.082 64.343 0.739 RESID 90 (I): CB 37.556 37.556 37.990 -0.434 RESID 91 (D): HA 3.894 3.894 4.361 -0.467 RESID 91 (D): CA 57.678 57.678 55.865 1.813 RESID 91 (D): CB 40.546 40.546 41.059 -0.513 RESID 92 (K): N 119.422 119.422 118.558 0.864 RESID 92 (K): CA 54.600 54.600 56.165 -1.565 RESID 92 (K): CB 32.014 32.014 33.027 -1.013 RESID 92 (K): H 7.903 7.903 7.448 0.455 RESID 93 (K): HA 4.541 4.541 4.123 0.418 RESID 93 (K): CA 55.202 55.202 57.468 -2.266 RESID 93 (K): CB 31.758 31.758 32.086 -0.328 RESID 94 (E): N 115.922 115.922 118.304 -2.382 RESID 94 (E): HA 4.283 4.283 4.122 0.161 RESID 94 (E): C 175.613 175.613 177.214 -1.601 RESID 94 (E): CA 56.296 56.296 57.825 -1.530 RESID 94 (E): CB 29.415 29.415 29.678 -0.263 RESID 94 (E): H 8.140 8.140 8.307 -0.167 RESID 95 (V): N 121.304 121.304 117.883 3.421 RESID 95 (V): HA 3.773 3.773 3.964 -0.191 RESID 95 (V): CA 62.257 62.257 62.263 -0.006 RESID 95 (V): CB 32.047 32.047 31.973 0.074 RESID 95 (V): H 8.003 8.003 7.355 0.648 RESID 96 (N): H 7.518 7.518 8.121 -0.603 RESID 97 (P): HA 4.319 4.319 4.121 0.198 RESID 97 (P): C 179.088 179.088 177.812 1.276 RESID 97 (P): CA 64.963 64.963 65.249 -0.286 RESID 97 (P): CB 32.035 32.035 31.650 0.385 RESID 98 (Q): N 117.793 117.793 116.046 1.747 RESID 98 (Q): HA 3.952 3.952 4.162 -0.210 RESID 98 (Q): C 179.272 179.272 177.902 1.370 RESID 98 (Q): CA 55.691 55.691 58.592 -2.901 RESID 98 (Q): CB 28.378 28.378 27.605 0.773 RESID 98 (Q): H 8.351 8.351 8.683 -0.332 RESID 99 (V): N 121.247 121.247 120.591 0.656 RESID 99 (V): HA 3.440 3.440 3.774 -0.334 RESID 99 (V): CA 67.776 67.776 66.041 1.735 RESID 99 (V): CB 31.574 31.574 31.671 -0.097 RESID 99 (V): H 7.901 7.901 7.888 0.013 RESID 101 (A): HA 4.218 4.218 4.037 0.181 RESID 101 (A): C 179.599 179.599 179.220 0.379 RESID 101 (A): CA 54.685 54.685 54.690 -0.005 RESID 101 (A): CB 17.562 17.562 17.856 -0.294 RESID 102 (A): N 119.533 119.533 121.443 -1.910 RESID 102 (A): HA 4.005 4.005 4.033 -0.028 RESID 102 (A): C 180.970 180.970 179.124 1.846 RESID 102 (A): CA 55.013 55.013 54.075 0.938 RESID 102 (A): CB 17.422 17.422 18.170 -0.748 RESID 102 (A): H 7.559 7.559 7.605 -0.046 RESID 103 (V): N 122.669 122.669 118.762 3.907 RESID 103 (V): HA 4.087 4.087 3.586 0.501 RESID 103 (V): C 175.666 175.666 177.308 -1.642 RESID 103 (V): CA 61.850 61.850 65.247 -3.397 RESID 103 (V): CB 32.576 32.576 30.594 1.982 RESID 103 (V): H 8.851 8.851 7.966 0.885 RESID 104 (A): N 128.048 128.048 121.946 6.102 RESID 104 (A): HA 4.288 4.288 3.934 0.354 RESID 104 (A): C 177.344 177.344 179.621 -2.277 RESID 104 (A): CA 52.194 52.194 55.128 -2.934 RESID 104 (A): CB 19.021 19.021 18.296 0.725 RESID 104 (A): H 8.374 8.374 7.718 0.656 RESID 105 (Q): N 120.285 120.285 116.720 3.565 RESID 105 (Q): HA 4.281 4.281 4.110 0.171 RESID 105 (Q): CA 55.656 55.656 57.405 -1.749 RESID 105 (Q): CB 32.581 32.581 28.540 4.041 RESID 105 (Q): H 8.374 8.374 7.602 0.772 RESID 106 (T): HA 4.293 4.293 3.953 0.340 RESID 106 (T): C 174.384 174.384 174.825 -0.441 RESID 106 (T): CA 61.663 61.663 63.369 -1.706 RESID 106 (T): CB 69.458 69.458 69.083 0.375 RESID 107 (E): N 122.744 122.744 118.181 4.563 RESID 107 (E): HA 4.241 4.241 3.880 0.361 RESID 107 (E): C 176.331 176.331 175.273 1.058 RESID 107 (E): CA 56.621 56.621 57.886 -1.265 RESID 107 (E): CB 30.004 30.004 29.507 0.497 RESID 107 (E): H 8.415 8.415 7.496 0.919 RESID 108 (E): N 121.993 121.993 120.586 1.407 RESID 108 (E): HA 4.184 4.184 4.515 -0.331 RESID 108 (E): C 176.404 176.404 177.858 -1.454 RESID 108 (E): CA 56.721 56.721 55.993 0.728 RESID 108 (E): CB 29.770 29.770 29.720 0.050 RESID 108 (E): H 8.334 8.334 8.561 -0.227 RESID 109 (I): N 122.204 122.204 121.452 0.752 RESID 109 (I): HA 4.052 4.052 3.979 0.073 RESID 109 (I): C 176.261 176.261 175.987 0.274 RESID 109 (I): CA 61.245 61.245 63.554 -2.309 RESID 109 (I): CB 38.157 38.157 37.456 0.701 RESID 109 (I): H 8.068 8.068 8.930 -0.862 RESID 110 (L): N 125.608 125.608 119.191 6.417 RESID 110 (L): HA 4.295 4.295 4.359 -0.064 RESID 110 (L): C 177.275 177.275 175.566 1.709 RESID 110 (L): CA 55.103 55.103 54.382 0.721 RESID 110 (L): CB 41.929 41.929 41.846 0.083 RESID 110 (L): H 8.187 8.187 7.448 0.739 RESID 111 (K): N 122.154 122.154 118.703 3.451 RESID 111 (K): HA 4.278 4.278 4.532 -0.254 RESID 111 (K): C 176.606 176.606 175.328 1.278 RESID 111 (K): CA 56.125 56.125 55.512 0.613 RESID 111 (K): CB 32.423 32.423 34.636 -2.213 RESID 111 (K): H 8.206 8.206 7.785 0.421 RESID 112 (S): N 116.381 116.381 122.339 -5.958 RESID 112 (S): HA 4.395 4.395 4.669 -0.274 RESID 112 (S): C 175.168 175.168 175.681 -0.513 RESID 112 (S): CA 58.456 58.456 57.957 0.499 RESID 112 (S): CB 63.495 63.495 64.006 -0.511 RESID 112 (S): H 8.217 8.217 8.095 0.122 RESID 113 (N): N 119.799 119.799 120.279 -0.480 RESID 113 (N): HA 4.699 4.699 4.706 -0.007 RESID 113 (N): C 175.552 175.552 175.611 -0.059 RESID 113 (N): CA 53.592 53.592 54.742 -1.150 RESID 113 (N): CB 38.772 38.772 38.783 -0.011 RESID 113 (N): H 7.950 7.950 8.649 -0.699 RESID 114 (S): N 115.430 115.430 113.022 2.408 RESID 114 (S): HA 4.382 4.382 4.710 -0.328 RESID 114 (S): C 174.558 174.558 172.965 1.593 RESID 114 (S): CA 58.919 58.919 57.624 1.295 RESID 114 (S): CB 63.494 63.494 65.065 -1.571 RESID 114 (S): H 7.970 7.970 7.658 0.312 RESID 115 (Q): N 121.973 121.973 122.368 -0.395 RESID 115 (Q): HA 4.347 4.347 4.460 -0.113 RESID 115 (Q): C 176.246 176.246 175.713 0.533 RESID 115 (Q): CA 56.036 56.036 55.633 0.403 RESID 115 (Q): CB 29.196 29.196 29.850 -0.654 RESID 115 (Q): H 8.382 8.382 8.654 -0.272 RESID 116 (T): N 114.701 114.701 115.958 -1.257 RESID 116 (T): HA 4.238 4.238 4.432 -0.194 RESID 116 (T): C 174.276 174.276 175.228 -0.952 RESID 116 (T): CA 62.221 62.221 62.559 -0.338 RESID 116 (T): CB 69.405 69.405 69.804 -0.399 RESID 116 (T): H 8.070 8.070 8.705 -0.635 RESID 117 (D): N 122.566 122.566 121.679 0.887 RESID 117 (D): HA 4.575 4.575 4.575 -0.000 RESID 117 (D): C 176.241 176.241 177.825 -1.584 RESID 117 (D): CA 54.286 54.286 56.251 -1.964 RESID 117 (D): CB 40.609 40.609 40.323 0.286 RESID 117 (D): H 8.288 8.288 8.625 -0.337 RESID 118 (L): N 122.118 122.118 119.887 2.231 RESID 118 (L): HA 4.163 4.163 4.285 -0.122 RESID 118 (L): C 177.637 177.637 176.451 1.186 RESID 118 (L): CA 55.475 55.475 56.328 -0.853 RESID 118 (L): CB 41.964 41.964 42.296 -0.332 RESID 118 (L): H 8.088 8.088 8.176 -0.088 RESID 119 (E): N 119.527 119.527 118.067 1.460 RESID 119 (E): HA 4.086 4.086 3.875 0.211 RESID 119 (E): C 176.265 176.265 174.613 1.652 RESID 119 (E): CA 56.569 56.569 57.300 -0.731 RESID 119 (E): CB 29.486 29.486 29.677 -0.191 RESID 119 (E): H 8.134 8.134 8.263 -0.129 RESID 120 (H): N 118.076 118.076 121.393 -3.317 RESID 120 (H): HA 4.485 4.485 4.691 -0.206 RESID 120 (H): CA 55.422 55.422 54.511 0.911 RESID 120 (H): CB 28.628 28.628 30.831 -2.203 RESID 120 (H): H 8.134 8.134 7.576 0.558 RESID 121 (H): N 119.323 119.323 118.192 1.131 RESID 121 (H): HA 4.242 4.242 4.767 -0.525 RESID 121 (H): CA 56.732 56.732 55.422 1.310 RESID 121 (H): H 8.372 8.372 8.545 -0.173 RESID 122 (H): N 126.032 126.032 120.455 5.577 RESID 122 (H): CA 57.036 57.036 55.338 1.698 RESID 122 (H): CB 29.923 29.923 31.629 -1.706 RESID 122 (H): H 7.900 7.900 9.078 -1.178 RESID 123 (H): N 121.012 121.012 120.859 0.153 RESID 123 (H): HA 4.595 4.595 4.431 0.164 RESID 123 (H): CA 55.372 55.372 58.177 -2.805 RESID 123 (H): CB 29.165 29.165 30.060 -0.895 RESID 123 (H): H 8.595 8.595 8.855 -0.260 RESID 124 (H): N 120.343 120.343 116.453 3.890 RESID 124 (H): CA 57.380 57.380 58.427 -1.047 RESID 124 (H): CB 35.491 35.491 29.776 5.715 RESID 124 (H): H 8.558 8.558 8.552 0.006 N HA C CA CB H RESID 4 (E): -0.265 ----- -3.117 1.209 0.057 -0.289 RESID 5 (L): -7.407 -0.245 0.260 -0.092 -0.849 0.526 RESID 6 (S): -4.860 -0.005 1.589 -1.422 0.809 0.251 RESID 7 (Q): -2.037 -0.099 ----- 0.118 ----- -0.069 RESID 8 (H): ----- ----- 1.319 ----- ----- ----- RESID 9 (E): 0.987 -0.184 -0.714 -1.404 -0.649 -0.160 RESID 10 (R): 0.603 0.131 -0.081 -0.513 -1.153 1.244 RESID 11 (Y): 0.566 0.108 -1.065 -0.394 -0.104 -1.067 RESID 12 (V): 0.527 -0.426 -0.765 0.802 -0.769 0.563 RESID 13 (E): 1.151 0.281 -3.525 -3.234 -1.197 0.776 RESID 14 (Q): -0.905 -0.327 ----- -4.201 1.361 -1.154 RESID 15 (L): ----- 0.151 ----- 0.832 -0.002 ----- RESID 16 (K): ----- -0.048 -1.645 0.964 0.073 ----- RESID 17 (Q): -0.932 -0.119 ----- -0.076 -0.788 0.046 RESID 18 (A): ----- -0.197 -0.037 0.090 -0.507 ----- RESID 19 (L): 0.138 -0.163 -3.526 1.296 -1.013 0.770 RESID 20 (K): -2.434 ----- -1.209 1.135 ----- 0.775 RESID 21 (T): 5.040 0.006 -0.443 0.511 -0.124 0.323 RESID 22 (R): -1.475 0.077 -0.597 -0.823 0.264 -0.421 RESID 23 (G): 1.733 ----- 0.169 0.946 ----- 0.244 RESID 24 (V): -1.581 -0.195 0.345 0.970 -0.887 0.162 RESID 25 (K): 4.392 -0.203 0.566 0.432 -2.159 0.355 RESID 26 (V): 2.950 -0.424 -0.411 -0.684 1.601 -0.775 RESID 27 (K): -0.151 -0.485 ----- 1.204 -4.249 -0.594 RESID 28 (Y): ----- ----- ----- -5.657 -0.433 ----- RESID 29 (A): 0.001 -0.333 0.648 0.253 0.456 0.009 RESID 30 (D): -2.499 0.063 -0.112 -2.016 -0.584 -1.995 RESID 31 (L): 3.083 -0.753 ----- -1.463 -1.128 -0.034 RESID 32 (L): ----- -0.343 -0.297 0.006 -0.584 ----- RESID 33 (K): -0.570 0.048 1.400 0.085 -0.960 -0.832 RESID 34 (F): 2.164 ----- ----- -1.281 ----- -1.092 RESID 35 (F): ----- -0.278 -0.830 -0.259 -1.863 ----- RESID 36 (D): 0.042 ----- -1.912 0.832 -0.711 0.360 RESID 37 (F): 3.423 ----- 0.781 0.710 -0.348 -0.463 RESID 38 (V): 7.698 -0.591 -1.546 1.987 -1.178 0.699 RESID 39 (K): -1.743 -0.517 -1.826 -0.005 -0.658 -0.699 RESID 40 (D): -2.698 -0.213 ----- -0.207 0.136 -0.229 RESID 41 (T): 0.244 ----- 0.168 ----- ----- -0.390 RESID 42 (C): -1.797 ----- ----- -2.431 2.826 -1.067 RESID 43 (P): ----- 0.074 0.255 1.352 -1.270 ----- RESID 44 (W): -2.066 -0.337 1.125 4.222 -0.862 -1.310 RESID 45 (F): 9.558 -0.134 ----- 4.832 -1.074 0.376 RESID 46 (P): ----- -0.150 -1.041 -0.320 -1.289 ----- RESID 47 (Q): -2.804 -0.131 -0.050 -0.076 0.070 -1.676 RESID 48 (E): 0.479 -0.255 1.829 1.839 -1.918 -0.501 RESID 49 (G): -3.063 ----- -2.733 1.872 ----- -0.658 RESID 50 (T): -0.439 -0.428 ----- 2.298 -0.872 0.082 RESID 51 (I): ----- -0.350 -2.116 -1.713 -4.232 ----- RESID 52 (D): -5.561 -0.417 0.076 -1.637 0.153 -2.384 RESID 53 (I): -3.931 -0.213 -0.504 -0.813 -0.995 0.027 RESID 54 (K): 2.578 0.027 1.766 0.201 -0.475 -0.257 RESID 55 (R): 0.815 0.419 1.253 0.427 7.754 0.705 RESID 56 (W): 1.861 0.887 2.511 0.110 0.859 1.169 RESID 57 (R): 4.607 0.908 -0.324 0.568 -0.155 1.778 RESID 58 (R): 0.791 0.270 0.700 0.357 -0.090 0.177 RESID 59 (V): 2.577 -0.122 -0.657 0.506 -0.482 0.103 RESID 60 (G): -0.425 ----- 0.125 -0.963 ----- -0.492 RESID 61 (D): -0.546 -0.247 0.172 -0.331 -0.887 0.057 RESID 62 (C): 1.875 ----- 0.442 -1.847 -1.200 0.266 RESID 63 (F): 0.847 -0.199 0.057 -4.325 -2.168 0.605 RESID 64 (Q): -1.510 0.176 -0.208 -0.422 -0.137 -0.087 RESID 65 (D): -0.022 0.146 ----- 0.386 0.350 0.451 RESID 66 (Y): ----- 0.339 0.040 -1.028 -0.378 ----- RESID 67 (Y): 2.538 -0.153 0.599 -0.105 0.453 0.175 RESID 68 (N): 2.293 0.017 -0.788 -0.540 -0.177 0.865 RESID 69 (T): 0.706 -0.151 -1.494 0.386 0.755 0.459 RESID 70 (F): -3.468 0.341 0.018 -1.321 1.100 0.954 RESID 71 (G): 2.425 ----- ----- 0.554 ----- 0.433 RESID 72 (P): ----- 0.290 0.906 0.921 -0.341 ----- RESID 73 (E): -7.888 -0.058 0.070 0.036 -1.164 -0.413 RESID 74 (K): 0.103 -0.062 0.110 -0.839 0.959 -0.723 RESID 75 (V): -2.390 0.353 ----- -4.108 2.708 -0.797 RESID 76 (P): ----- 0.135 1.151 -0.943 -0.488 ----- RESID 77 (V): -6.835 0.011 ----- 1.154 0.212 0.127 RESID 78 (T): -4.033 -0.063 -0.465 -3.152 0.077 -1.018 RESID 79 (A): -0.533 -0.330 -0.512 0.084 -0.792 0.197 RESID 80 (F): -3.959 -0.151 0.502 1.910 -0.932 -1.786 RESID 81 (S): 0.765 ----- ----- -0.215 ----- -0.135 RESID 82 (Y): 0.000 0.008 0.204 -2.262 -4.051 0.298 RESID 83 (W): 0.875 0.176 ----- 2.761 -0.783 0.490 RESID 84 (N): ----- 0.434 -1.438 0.737 1.347 ----- RESID 85 (L): -0.080 -0.004 0.039 0.494 -0.250 -0.202 RESID 86 (I): -2.018 -0.120 -1.189 -3.969 -3.534 -0.535 RESID 87 (K): 2.185 -0.646 -0.892 0.276 -0.718 0.107 RESID 88 (E): -3.255 -0.257 0.200 0.651 0.398 0.086 RESID 89 (L): -3.787 -0.143 ----- -0.202 -0.044 -0.733 RESID 90 (I): ----- -0.385 ----- 0.739 -0.434 ----- RESID 91 (D): ----- -0.467 ----- 1.813 -0.513 ----- RESID 92 (K): 0.864 ----- ----- -1.565 -1.013 0.455 RESID 93 (K): ----- 0.418 ----- -2.266 -0.328 ----- RESID 94 (E): -2.382 0.161 -1.601 -1.530 -0.263 -0.167 RESID 95 (V): 3.421 -0.191 ----- -0.006 0.074 0.648 RESID 96 (N): ----- ----- ----- ----- ----- -0.603 RESID 97 (P): ----- 0.198 1.276 -0.286 0.385 ----- RESID 98 (Q): 1.747 -0.210 1.370 -2.901 0.773 -0.332 RESID 99 (V): 0.656 -0.334 ----- 1.735 -0.097 0.013 RESID 101 (A): ----- 0.181 0.379 -0.005 -0.294 ----- RESID 102 (A): -1.910 -0.028 1.846 0.938 -0.748 -0.046 RESID 103 (V): 3.907 0.501 -1.642 -3.397 1.982 0.885 RESID 104 (A): 6.102 0.354 -2.277 -2.934 0.725 0.656 RESID 105 (Q): 3.565 0.171 ----- -1.749 4.041 0.772 RESID 106 (T): ----- 0.340 -0.441 -1.706 0.375 ----- RESID 107 (E): 4.563 0.361 1.058 -1.265 0.497 0.919 RESID 108 (E): 1.407 -0.331 -1.454 0.728 0.050 -0.227 RESID 109 (I): 0.752 0.073 0.274 -2.309 0.701 -0.862 RESID 110 (L): 6.417 -0.064 1.709 0.721 0.083 0.739 RESID 111 (K): 3.451 -0.254 1.278 0.613 -2.213 0.421 RESID 112 (S): -5.958 -0.274 -0.513 0.499 -0.511 0.122 RESID 113 (N): -0.480 -0.007 -0.059 -1.150 -0.011 -0.699 RESID 114 (S): 2.408 -0.328 1.593 1.295 -1.571 0.312 RESID 115 (Q): -0.395 -0.113 0.533 0.403 -0.654 -0.272 RESID 116 (T): -1.257 -0.194 -0.952 -0.338 -0.399 -0.635 RESID 117 (D): 0.887 -0.000 -1.584 -1.964 0.286 -0.337 RESID 118 (L): 2.231 -0.122 1.186 -0.853 -0.332 -0.088 RESID 119 (E): 1.460 0.211 1.652 -0.731 -0.191 -0.129 RESID 120 (H): -3.317 -0.206 ----- 0.911 -2.203 0.558 RESID 121 (H): 1.131 -0.525 ----- 1.310 ----- -0.173 RESID 122 (H): 5.577 ----- ----- 1.698 -1.706 -1.178 RESID 123 (H): 0.153 0.164 ----- -2.805 -0.895 -0.260 RESID 124 (H): 3.890 ----- ----- -1.047 5.715 0.006 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 100 Average Difference: -0.235 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 107 Average Difference: 0.060 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 89 Average Difference: 0.142 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.680 ppm Count: 118 Average Difference: 0.261 +/- 1.666 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 108 Average Difference: 0.265 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 101 Average Difference: 0.067 +/- 0.714 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.659 1.569 RESID 3 (Q): HA 3.896 3.896 4.090 -0.194 RESID 3 (Q): C 178.672 178.672 178.146 0.526 RESID 3 (Q): CA 58.794 58.794 57.999 0.795 RESID 3 (Q): H 9.310 9.310 8.621 0.689 RESID 4 (E): N 119.529 119.529 119.675 -0.146 RESID 4 (E): C 175.504 175.504 178.752 -3.248 RESID 4 (E): CA 59.561 59.561 58.781 0.780 RESID 4 (E): CB 28.876 28.876 28.773 0.103 RESID 4 (E): H 8.489 8.489 8.868 -0.379 RESID 5 (L): N 114.832 114.832 122.303 -7.471 RESID 5 (L): HA 3.716 3.716 3.966 -0.250 RESID 5 (L): C 178.276 178.276 178.071 0.205 RESID 5 (L): CA 57.813 57.813 57.950 -0.137 RESID 5 (L): CB 40.844 40.844 41.725 -0.881 RESID 5 (L): H 8.210 8.210 7.712 0.498 RESID 6 (S): N 109.726 109.726 114.028 -4.302 RESID 6 (S): HA 4.127 4.127 4.082 0.045 RESID 6 (S): C 178.508 178.508 177.146 1.362 RESID 6 (S): CA 60.401 60.401 61.824 -1.423 RESID 6 (S): CB 63.535 63.535 62.562 0.973 RESID 6 (S): H 8.247 8.247 8.140 0.107 RESID 7 (Q): N 117.203 117.203 120.631 -3.428 RESID 7 (Q): HA 4.026 4.026 4.141 -0.115 RESID 7 (Q): CA 58.474 58.474 58.301 0.173 RESID 7 (Q): H 8.719 8.719 8.771 -0.052 RESID 8 (H): C 178.622 178.622 177.661 0.961 RESID 9 (E): N 120.357 120.357 118.757 1.600 RESID 9 (E): HA 3.969 3.969 3.939 0.030 RESID 9 (E): C 178.408 178.408 179.193 -0.785 RESID 9 (E): CA 58.244 58.244 59.656 -1.412 RESID 9 (E): CB 29.013 29.013 29.442 -0.429 RESID 9 (E): H 7.701 7.701 7.912 -0.211 RESID 10 (R): N 118.791 118.791 118.945 -0.154 RESID 10 (R): HA 4.124 4.124 3.979 0.145 RESID 10 (R): C 178.599 178.599 178.546 0.053 RESID 10 (R): CA 58.633 58.633 59.293 -0.660 RESID 10 (R): CB 29.005 29.005 30.237 -1.232 RESID 10 (R): H 8.910 8.910 7.539 1.371 RESID 11 (Y): N 121.239 121.239 121.674 -0.435 RESID 11 (Y): HA 4.186 4.186 4.082 0.104 RESID 11 (Y): C 176.644 176.644 177.651 -1.007 RESID 11 (Y): CA 61.311 61.311 60.910 0.401 RESID 11 (Y): CB 37.956 37.956 37.755 0.201 RESID 11 (Y): H 7.562 7.562 8.439 -0.877 RESID 12 (V): N 119.249 119.249 118.981 0.268 RESID 12 (V): HA 3.119 3.119 2.812 0.307 RESID 12 (V): C 177.275 177.275 177.656 -0.381 RESID 12 (V): CA 66.925 66.925 65.993 0.932 RESID 12 (V): CB 30.981 30.981 31.374 -0.393 RESID 12 (V): H 8.087 8.087 7.205 0.882 RESID 13 (E): N 119.569 119.569 118.901 0.668 RESID 13 (E): HA 4.213 4.213 3.791 0.422 RESID 13 (E): C 175.207 175.207 178.504 -3.297 RESID 13 (E): CA 55.971 55.971 59.269 -3.298 RESID 13 (E): CB 28.439 28.439 29.684 -1.246 RESID 13 (E): H 8.312 8.312 7.441 0.871 RESID 14 (Q): N 119.375 119.375 119.645 -0.270 RESID 14 (Q): HA 3.657 3.657 3.972 -0.315 RESID 14 (Q): CA 54.294 54.294 58.645 -4.351 RESID 14 (Q): CB 29.681 29.681 28.179 1.502 RESID 14 (Q): H 7.690 7.690 8.579 -0.889 RESID 15 (L): HA 3.865 3.865 3.970 -0.105 RESID 15 (L): CA 58.177 58.177 57.539 0.638 RESID 15 (L): CB 40.693 40.693 41.289 -0.596 RESID 16 (K): HA 3.737 3.737 3.812 -0.075 RESID 16 (K): C 177.817 177.817 179.474 -1.657 RESID 16 (K): CA 60.352 60.352 59.336 1.016 RESID 16 (K): CB 32.106 32.106 31.953 0.153 RESID 17 (Q): N 117.498 117.498 117.804 -0.306 RESID 17 (Q): HA 3.864 3.864 4.063 -0.199 RESID 17 (Q): CA 58.307 58.307 58.027 0.280 RESID 17 (Q): CB 27.788 27.788 28.282 -0.494 RESID 17 (Q): H 7.862 7.862 8.037 -0.175 RESID 18 (A): HA 3.793 3.793 3.968 -0.175 RESID 18 (A): C 179.147 179.147 178.606 0.541 RESID 18 (A): CA 54.792 54.792 54.825 -0.033 RESID 18 (A): CB 17.693 17.693 18.274 -0.581 RESID 19 (L): N 117.278 117.278 116.684 0.594 RESID 19 (L): HA 3.784 3.784 3.902 -0.118 RESID 19 (L): C 174.935 174.935 178.609 -3.674 RESID 19 (L): CA 57.731 57.731 56.742 0.989 RESID 19 (L): CB 40.703 40.703 41.630 -0.927 RESID 19 (L): H 8.168 8.168 7.440 0.728 RESID 20 (K): N 118.025 118.025 120.510 -2.485 RESID 20 (K): C 177.982 177.982 179.220 -1.238 RESID 20 (K): CA 60.439 60.439 59.296 1.143 RESID 20 (K): H 8.345 8.345 7.579 0.766 RESID 21 (T): N 116.345 116.345 111.338 5.007 RESID 21 (T): HA 4.126 4.126 4.134 -0.008 RESID 21 (T): C 175.469 175.469 175.845 -0.376 RESID 21 (T): CA 64.643 64.643 64.012 0.631 RESID 21 (T): CB 68.652 68.652 68.794 -0.142 RESID 21 (T): H 7.896 7.896 7.596 0.300 RESID 22 (R): N 118.792 118.792 120.194 -1.402 RESID 22 (R): HA 4.375 4.375 4.297 0.078 RESID 22 (R): C 176.364 176.364 176.643 -0.279 RESID 22 (R): CA 54.157 54.157 54.715 -0.558 RESID 22 (R): CB 29.453 29.453 28.973 0.480 RESID 22 (R): H 7.317 7.317 7.766 -0.449 RESID 23 (G): N 108.428 108.428 106.367 2.061 RESID 23 (G): C 174.154 174.154 174.117 0.037 RESID 23 (G): CA 45.953 45.953 45.386 0.567 RESID 23 (G): H 7.881 7.881 7.698 0.183 RESID 24 (V): N 117.319 117.319 118.668 -1.349 RESID 24 (V): HA 4.036 4.036 4.321 -0.285 RESID 24 (V): C 175.601 175.601 175.106 0.495 RESID 24 (V): CA 61.635 61.635 60.189 1.446 RESID 24 (V): CB 32.589 32.589 34.011 -1.423 RESID 24 (V): H 7.431 7.431 7.254 0.177 RESID 25 (K): N 127.424 127.424 123.213 4.211 RESID 25 (K): HA 4.336 4.336 4.710 -0.374 RESID 25 (K): C 175.550 175.550 175.028 0.522 RESID 25 (K): CA 55.811 55.811 54.788 1.023 RESID 25 (K): CB 32.269 32.269 33.781 -1.512 RESID 25 (K): H 8.665 8.665 8.357 0.308 RESID 26 (V): N 120.764 120.764 119.568 1.196 RESID 26 (V): HA 4.140 4.140 4.663 -0.523 RESID 26 (V): C 174.206 174.206 174.809 -0.603 RESID 26 (V): CA 60.316 60.316 61.227 -0.911 RESID 26 (V): CB 33.920 33.920 33.144 0.776 RESID 26 (V): H 7.545 7.545 8.238 -0.693 RESID 27 (K): N 125.707 125.707 124.420 1.287 RESID 27 (K): HA 4.115 4.115 4.612 -0.497 RESID 27 (K): CA 55.211 55.211 54.212 0.999 RESID 27 (K): CB 31.930 31.930 33.748 -1.818 RESID 27 (K): H 8.608 8.608 8.953 -0.345 RESID 28 (Y): CA 56.418 56.418 62.579 -6.161 RESID 28 (Y): CB 37.036 37.036 36.990 0.046 RESID 29 (A): N 120.712 120.712 120.739 -0.027 RESID 29 (A): HA 3.712 3.712 4.011 -0.299 RESID 29 (A): C 180.210 180.210 179.542 0.668 RESID 29 (A): CA 54.911 54.911 54.633 0.278 RESID 29 (A): CB 18.034 18.034 17.478 0.556 RESID 29 (A): H 8.326 8.326 8.361 -0.035 RESID 30 (D): N 117.166 117.166 119.706 -2.540 RESID 30 (D): HA 4.379 4.379 4.307 0.072 RESID 30 (D): C 178.427 178.427 178.488 -0.061 RESID 30 (D): CA 56.459 56.459 58.344 -1.885 RESID 30 (D): CB 39.962 39.962 40.513 -0.551 RESID 30 (D): H 6.913 6.913 8.744 -1.831 RESID 31 (L): N 123.105 123.105 119.988 3.117 RESID 31 (L): HA 3.491 3.491 4.210 -0.719 RESID 31 (L): CA 56.841 56.841 58.203 -1.362 RESID 31 (L): CB 40.888 40.888 41.960 -1.072 RESID 31 (L): H 7.543 7.543 7.566 -0.023 RESID 32 (L): HA 3.611 3.611 3.934 -0.323 RESID 32 (L): C 179.120 179.120 179.296 -0.176 RESID 32 (L): CA 58.103 58.103 58.147 -0.044 RESID 32 (L): CB 40.594 40.594 41.137 -0.543 RESID 33 (K): N 118.074 118.074 118.762 -0.688 RESID 33 (K): HA 4.202 4.202 4.015 0.187 RESID 33 (K): C 180.044 180.044 178.527 1.517 RESID 33 (K): CA 59.081 59.081 59.023 0.058 RESID 33 (K): CB 31.735 31.735 32.480 -0.745 RESID 33 (K): H 7.189 7.189 7.859 -0.670 RESID 34 (F): N 122.977 122.977 120.695 2.282 RESID 34 (F): CA 60.402 60.402 61.712 -1.310 RESID 34 (F): H 7.768 7.768 8.682 -0.914 RESID 35 (F): HA 3.800 3.800 4.051 -0.251 RESID 35 (F): C 176.355 176.355 177.257 -0.902 RESID 35 (F): CA 61.813 61.813 62.191 -0.378 RESID 35 (F): CB 37.164 37.164 39.069 -1.905 RESID 36 (D): N 119.969 119.969 120.002 -0.033 RESID 36 (D): C 177.087 177.087 178.935 -1.848 RESID 36 (D): CA 58.278 58.278 57.319 0.959 RESID 36 (D): CB 39.578 39.578 40.424 -0.846 RESID 36 (D): H 8.338 8.338 7.900 0.438 RESID 37 (F): N 122.901 122.901 119.763 3.138 RESID 37 (F): C 178.788 178.788 178.150 0.638 RESID 37 (F): CA 61.416 61.416 60.270 1.146 RESID 37 (F): CB 38.369 38.369 38.650 -0.281 RESID 37 (F): H 7.860 7.860 8.596 -0.736 RESID 38 (V): N 122.329 122.329 114.874 7.455 RESID 38 (V): HA 3.100 3.100 3.636 -0.536 RESID 38 (V): C 176.147 176.147 177.765 -1.618 RESID 38 (V): CA 67.153 67.153 65.530 1.623 RESID 38 (V): CB 30.625 30.625 31.553 -0.928 RESID 38 (V): H 8.451 8.451 8.250 0.201 RESID 39 (K): N 118.837 118.837 119.779 -0.942 RESID 39 (K): HA 3.473 3.473 3.841 -0.368 RESID 39 (K): C 176.361 176.361 178.271 -1.910 RESID 39 (K): CA 59.519 59.519 59.539 -0.020 RESID 39 (K): CB 31.628 31.628 31.990 -0.362 RESID 39 (K): H 7.581 7.581 7.759 -0.178 RESID 40 (D): N 116.210 116.210 117.781 -1.571 RESID 40 (D): HA 4.261 4.261 4.436 -0.175 RESID 40 (D): CA 56.580 56.580 56.684 -0.104 RESID 40 (D): CB 40.977 40.977 40.871 0.106 RESID 40 (D): H 8.052 8.052 8.116 -0.064 RESID 41 (T): N 109.215 109.215 106.045 3.170 RESID 41 (T): C 174.559 174.559 175.151 -0.592 RESID 41 (T): H 7.232 7.232 7.530 -0.298 RESID 42 (C): N 117.927 117.927 120.467 -2.540 RESID 42 (C): CA 55.865 55.865 58.554 -2.689 RESID 42 (C): CB 28.500 28.500 26.030 2.470 RESID 42 (C): H 7.197 7.197 8.373 -1.176 RESID 43 (P): HA 3.987 3.987 4.196 -0.208 RESID 43 (P): C 176.688 176.688 176.555 0.133 RESID 43 (P): CA 65.206 65.206 64.376 0.830 RESID 43 (P): CB 30.767 30.767 31.724 -0.957 RESID 44 (W): N 113.805 113.805 117.278 -3.473 RESID 44 (W): HA 4.361 4.361 4.528 -0.167 RESID 44 (W): C 176.982 176.982 175.211 1.771 RESID 44 (W): CA 61.758 61.758 57.439 4.319 RESID 44 (W): CB 27.771 27.771 28.418 -0.647 RESID 44 (W): H 6.632 6.632 7.792 -1.160 RESID 45 (F): N 123.019 123.019 114.423 8.596 RESID 45 (F): HA 4.043 4.043 4.181 -0.138 RESID 45 (F): CA 62.990 62.990 57.432 5.558 RESID 45 (F): CB 35.109 35.109 36.191 -1.083 RESID 45 (F): H 7.302 7.302 7.027 0.275 RESID 46 (P): HA 4.015 4.015 4.204 -0.189 RESID 46 (P): C 176.462 176.462 177.048 -0.586 RESID 46 (P): CA 64.582 64.582 64.394 0.188 RESID 46 (P): CB 30.254 30.254 31.523 -1.270 RESID 47 (Q): N 114.404 114.404 118.424 -4.020 RESID 47 (Q): HA 3.941 3.941 4.063 -0.122 RESID 47 (Q): C 177.234 177.234 177.125 0.109 RESID 47 (Q): CA 58.328 58.328 58.370 -0.042 RESID 47 (Q): CB 28.471 28.471 28.265 0.206 RESID 47 (Q): H 6.544 6.544 8.247 -1.703 RESID 48 (E): N 117.356 117.356 116.607 0.749 RESID 48 (E): HA 4.085 4.085 4.341 -0.256 RESID 48 (E): C 179.130 179.130 176.918 2.212 RESID 48 (E): CA 58.215 58.215 56.610 1.605 RESID 48 (E): CB 29.247 29.247 31.076 -1.829 RESID 48 (E): H 7.710 7.710 7.747 -0.037 RESID 49 (G): N 105.456 105.456 108.424 -2.968 RESID 49 (G): C 171.006 171.006 174.018 -3.012 RESID 49 (G): CA 47.085 47.085 45.376 1.709 RESID 49 (G): H 7.296 7.296 7.679 -0.383 RESID 50 (T): N 114.015 114.015 114.958 -0.943 RESID 50 (T): HA 4.248 4.248 4.624 -0.376 RESID 50 (T): CA 61.830 61.830 59.834 1.996 RESID 50 (T): CB 70.692 70.692 71.394 -0.702 RESID 50 (T): H 7.599 7.599 7.625 -0.026 RESID 51 (I): HA 4.135 4.135 4.364 -0.229 RESID 51 (I): C 172.608 172.608 174.826 -2.218 RESID 51 (I): CA 59.075 59.075 60.815 -1.740 RESID 51 (I): CB 35.416 35.416 39.282 -3.866 RESID 52 (D): N 121.859 121.859 126.936 -5.077 RESID 52 (D): HA 4.625 4.625 5.021 -0.396 RESID 52 (D): C 175.770 175.770 175.860 -0.090 RESID 52 (D): CA 51.634 51.634 53.169 -1.535 RESID 52 (D): CB 42.528 42.528 42.563 -0.035 RESID 52 (D): H 7.176 7.176 9.362 -2.186 RESID 53 (I): N 119.549 119.549 122.684 -3.135 RESID 53 (I): HA 4.150 4.150 4.216 -0.066 RESID 53 (I): C 176.961 176.961 177.458 -0.497 RESID 53 (I): CA 61.899 61.899 62.923 -1.024 RESID 53 (I): CB 37.700 37.700 38.305 -0.605 RESID 53 (I): H 8.777 8.777 8.759 0.018 RESID 54 (K): N 123.515 123.515 120.485 3.030 RESID 54 (K): HA 4.116 4.116 4.143 -0.027 RESID 54 (K): C 180.448 180.448 178.687 1.761 RESID 54 (K): CA 59.934 59.934 60.208 -0.274 RESID 54 (K): CB 31.875 31.875 31.735 0.140 RESID 54 (K): H 8.106 8.106 8.455 -0.349 RESID 55 (R): N 120.371 120.371 119.249 1.122 RESID 55 (R): HA 4.422 4.422 4.026 0.396 RESID 55 (R): C 179.159 179.159 177.771 1.388 RESID 55 (R): CA 59.726 59.726 58.477 1.249 RESID 55 (R): CB 37.368 37.368 29.178 8.190 RESID 55 (R): H 9.183 9.183 8.541 0.642 RESID 56 (W): N 120.755 120.755 120.876 -0.121 RESID 56 (W): HA 4.747 4.747 3.876 0.871 RESID 56 (W): C 179.954 179.954 177.302 2.652 RESID 56 (W): CA 60.105 60.105 59.554 0.551 RESID 56 (W): CB 29.997 29.997 29.196 0.801 RESID 56 (W): H 8.927 8.927 7.422 1.505 RESID 57 (R): N 122.194 122.194 119.407 2.787 RESID 57 (R): HA 4.406 4.406 3.592 0.814 RESID 57 (R): C 178.101 178.101 178.425 -0.324 RESID 57 (R): CA 60.198 60.198 59.337 0.862 RESID 57 (R): CB 29.585 29.585 29.892 -0.307 RESID 57 (R): H 9.220 9.220 7.346 1.874 RESID 58 (R): N 120.674 120.674 119.102 1.572 RESID 58 (R): HA 4.186 4.186 3.904 0.282 RESID 58 (R): C 179.445 179.445 178.672 0.773 RESID 58 (R): CA 59.832 59.832 59.500 0.332 RESID 58 (R): CB 29.753 29.753 29.984 -0.231 RESID 58 (R): H 7.605 7.605 7.438 0.167 RESID 59 (V): N 121.833 121.833 119.316 2.517 RESID 59 (V): HA 3.675 3.675 3.772 -0.097 RESID 59 (V): C 176.565 176.565 177.188 -0.623 RESID 59 (V): CA 65.920 65.920 65.372 0.548 RESID 59 (V): CB 30.785 30.785 31.220 -0.435 RESID 59 (V): H 7.819 7.819 7.709 0.110 RESID 60 (G): N 106.521 106.521 106.939 -0.418 RESID 60 (G): C 175.923 175.923 175.748 0.175 RESID 60 (G): CA 45.982 45.982 47.046 -1.064 RESID 60 (G): H 7.540 7.540 8.013 -0.473 RESID 61 (D): N 123.066 123.066 123.531 -0.465 RESID 61 (D): HA 4.261 4.261 4.504 -0.243 RESID 61 (D): C 178.537 178.537 178.450 0.087 RESID 61 (D): CA 56.907 56.907 56.713 0.194 RESID 61 (D): CB 39.654 39.654 40.300 -0.646 RESID 61 (D): H 8.197 8.197 8.229 -0.032 RESID 62 (C): N 121.005 121.005 119.351 1.654 RESID 62 (C): C 177.083 177.083 176.633 0.450 RESID 62 (C): CA 62.380 62.380 64.373 -1.993 RESID 62 (C): CB 26.011 26.011 27.190 -1.179 RESID 62 (C): H 7.858 7.858 7.634 0.224 RESID 63 (F): N 119.362 119.362 118.612 0.750 RESID 63 (F): HA 4.117 4.117 4.199 -0.082 RESID 63 (F): C 178.081 178.081 178.024 0.057 RESID 63 (F): CA 57.843 57.843 62.284 -4.441 RESID 63 (F): CB 36.605 36.605 38.667 -2.062 RESID 63 (F): H 8.530 8.530 7.889 0.641 RESID 64 (Q): N 118.829 118.829 119.972 -1.143 RESID 64 (Q): HA 4.199 4.199 4.049 0.150 RESID 64 (Q): C 177.645 177.645 178.145 -0.500 RESID 64 (Q): CA 59.094 59.094 59.493 -0.399 RESID 64 (Q): CB 28.337 28.337 28.446 -0.109 RESID 64 (Q): H 8.236 8.236 8.344 -0.108 RESID 65 (D): N 120.234 120.234 120.359 -0.125 RESID 65 (D): HA 4.481 4.481 4.365 0.116 RESID 65 (D): CA 57.301 57.301 57.027 0.274 RESID 65 (D): CB 40.773 40.773 40.551 0.222 RESID 65 (D): H 8.257 8.257 7.948 0.309 RESID 66 (Y): HA 4.598 4.598 4.341 0.257 RESID 66 (Y): C 178.524 178.524 178.586 -0.062 RESID 66 (Y): CA 60.355 60.355 61.515 -1.160 RESID 66 (Y): CB 37.796 37.796 38.615 -0.819 RESID 67 (Y): N 122.741 122.741 120.475 2.266 RESID 67 (Y): HA 4.044 4.044 4.106 -0.062 RESID 67 (Y): C 178.220 178.220 177.555 0.665 RESID 67 (Y): CA 61.726 61.726 61.651 0.075 RESID 67 (Y): CB 38.932 38.932 38.489 0.443 RESID 67 (Y): H 9.083 9.083 8.880 0.203 RESID 68 (N): N 118.530 118.530 116.521 2.009 RESID 68 (N): HA 4.378 4.378 4.335 0.043 RESID 68 (N): C 176.633 176.633 177.274 -0.641 RESID 68 (N): CA 55.293 55.293 56.064 -0.771 RESID 68 (N): CB 37.860 37.860 38.693 -0.833 RESID 68 (N): H 8.796 8.796 8.227 0.569 RESID 69 (T): N 114.328 114.328 112.343 1.985 RESID 69 (T): HA 3.872 3.872 4.041 -0.169 RESID 69 (T): C 174.832 174.832 176.112 -1.280 RESID 69 (T): CA 65.224 65.224 64.950 0.274 RESID 69 (T): CB 69.484 69.484 68.701 0.783 RESID 69 (T): H 7.960 7.960 7.594 0.366 RESID 70 (F): N 118.107 118.107 121.556 -3.449 RESID 70 (F): HA 4.626 4.626 4.348 0.278 RESID 70 (F): C 176.495 176.495 176.440 0.055 RESID 70 (F): CA 58.409 58.409 59.799 -1.390 RESID 70 (F): CB 40.742 40.742 39.865 0.876 RESID 70 (F): H 8.591 8.591 7.792 0.799 RESID 71 (G): N 109.309 109.309 106.942 2.367 RESID 71 (G): CA 44.684 44.684 44.062 0.622 RESID 71 (G): H 7.893 7.893 7.563 0.330 RESID 72 (P): HA 4.691 4.691 4.354 0.337 RESID 72 (P): C 177.772 177.772 176.770 1.002 RESID 72 (P): CA 63.458 63.458 62.567 0.891 RESID 72 (P): CB 31.823 31.823 32.139 -0.316 RESID 73 (E): N 117.421 117.421 124.842 -7.421 RESID 73 (E): HA 4.061 4.061 4.156 -0.095 RESID 73 (E): C 177.236 177.236 177.223 0.013 RESID 73 (E): CA 58.570 58.570 58.455 0.115 RESID 73 (E): CB 28.853 28.853 30.078 -1.225 RESID 73 (E): H 8.595 8.595 9.023 -0.428 RESID 74 (K): N 116.846 116.846 116.921 -0.075 RESID 74 (K): HA 4.381 4.381 4.458 -0.077 RESID 74 (K): C 175.662 175.662 175.757 -0.095 RESID 74 (K): CA 55.263 55.263 56.095 -0.832 RESID 74 (K): CB 33.891 33.891 33.158 0.733 RESID 74 (K): H 7.493 7.493 8.232 -0.739 RESID 75 (V): N 118.056 118.056 120.814 -2.758 RESID 75 (V): HA 4.423 4.423 4.095 0.328 RESID 75 (V): CA 58.438 58.438 62.663 -4.226 RESID 75 (V): CB 33.763 33.763 31.070 2.693 RESID 75 (V): H 7.342 7.342 8.211 -0.869 RESID 76 (P): HA 4.585 4.585 4.509 0.076 RESID 76 (P): C 178.543 178.543 177.679 0.864 RESID 76 (P): CA 61.911 61.911 63.070 -1.159 RESID 76 (P): CB 32.035 32.035 32.523 -0.488 RESID 77 (V): N 119.825 119.825 125.423 -5.598 RESID 77 (V): HA 3.921 3.921 3.976 -0.055 RESID 77 (V): CA 65.316 65.316 64.603 0.714 RESID 77 (V): CB 31.316 31.316 31.504 -0.188 RESID 77 (V): H 8.604 8.604 8.458 0.146 RESID 78 (T): N 109.390 109.390 112.901 -3.511 RESID 78 (T): HA 3.914 3.914 4.109 -0.195 RESID 78 (T): C 175.732 175.732 175.905 -0.173 RESID 78 (T): CA 62.803 62.803 65.492 -2.689 RESID 78 (T): CB 68.357 68.357 67.775 0.582 RESID 78 (T): H 7.380 7.380 8.343 -0.963 RESID 79 (A): N 123.661 123.661 123.757 -0.096 RESID 79 (A): HA 4.001 4.001 4.311 -0.310 RESID 79 (A): C 179.527 179.527 179.819 -0.292 RESID 79 (A): CA 55.091 55.091 54.859 0.232 RESID 79 (A): CB 17.561 17.561 18.377 -0.816 RESID 79 (A): H 7.811 7.811 7.636 0.175 RESID 80 (F): N 114.258 114.258 118.055 -3.797 RESID 80 (F): HA 4.452 4.452 4.498 -0.046 RESID 80 (F): C 178.586 178.586 178.250 0.336 RESID 80 (F): CA 61.656 61.656 60.925 0.731 RESID 80 (F): CB 37.694 37.694 38.672 -0.978 RESID 80 (F): H 7.306 7.306 9.149 -1.843 RESID 81 (S): N 116.865 116.865 116.775 0.090 RESID 81 (S): CA 61.824 61.824 62.737 -0.913 RESID 81 (S): H 7.733 7.733 7.908 -0.175 RESID 82 (Y): N 121.932 121.932 122.173 -0.241 RESID 82 (Y): HA 4.133 4.133 4.121 0.012 RESID 82 (Y): C 177.701 177.701 177.412 0.289 RESID 82 (Y): CA 60.027 60.027 62.312 -2.285 RESID 82 (Y): CB 34.104 34.104 38.176 -4.072 RESID 82 (Y): H 8.151 8.151 7.777 0.374 RESID 83 (W): N 120.817 120.817 120.210 0.607 RESID 83 (W): HA 4.436 4.436 4.197 0.239 RESID 83 (W): CA 63.975 63.975 61.451 2.524 RESID 83 (W): CB 28.557 28.557 29.320 -0.763 RESID 83 (W): H 8.645 8.645 8.128 0.517 RESID 84 (N): HA 4.230 4.230 3.806 0.424 RESID 84 (N): C 176.140 176.140 177.418 -1.278 RESID 84 (N): CA 56.683 56.683 56.705 -0.022 RESID 84 (N): CB 39.116 39.116 38.276 0.840 RESID 85 (L): N 121.884 121.884 121.696 0.188 RESID 85 (L): HA 4.054 4.054 4.047 0.007 RESID 85 (L): C 178.369 178.369 177.921 0.448 RESID 85 (L): CA 58.228 58.228 57.831 0.397 RESID 85 (L): CB 41.576 41.576 41.778 -0.202 RESID 85 (L): H 7.751 7.751 8.034 -0.283 RESID 86 (I): N 116.825 116.825 119.075 -2.250 RESID 86 (I): HA 3.462 3.462 3.483 -0.021 RESID 86 (I): C 176.809 176.809 177.602 -0.793 RESID 86 (I): CA 61.345 61.345 65.465 -4.120 RESID 86 (I): CB 34.099 34.099 37.635 -3.536 RESID 86 (I): H 7.952 7.952 8.541 -0.589 RESID 87 (K): N 121.846 121.846 119.621 2.225 RESID 87 (K): HA 3.231 3.231 3.836 -0.605 RESID 87 (K): C 177.221 177.221 178.137 -0.916 RESID 87 (K): CA 60.033 60.033 59.903 0.130 RESID 87 (K): CB 31.005 31.005 31.703 -0.698 RESID 87 (K): H 7.876 7.876 7.829 0.047 RESID 88 (E): N 116.331 116.331 118.983 -2.652 RESID 88 (E): HA 3.861 3.861 4.114 -0.253 RESID 88 (E): C 178.810 178.810 178.743 0.067 RESID 88 (E): CA 58.949 58.949 58.212 0.737 RESID 88 (E): CB 29.221 29.221 28.638 0.583 RESID 88 (E): H 7.679 7.679 7.572 0.107 RESID 89 (L): N 118.090 118.090 121.424 -3.334 RESID 89 (L): HA 3.909 3.909 4.021 -0.112 RESID 89 (L): CA 57.688 57.688 57.891 -0.203 RESID 89 (L): CB 41.436 41.436 41.392 0.044 RESID 89 (L): H 7.441 7.441 8.209 -0.768 RESID 90 (I): HA 3.344 3.344 3.714 -0.370 RESID 90 (I): CA 65.082 65.082 64.670 0.412 RESID 90 (I): CB 37.556 37.556 37.727 -0.171 RESID 91 (D): HA 3.894 3.894 4.496 -0.602 RESID 91 (D): CA 57.678 57.678 55.172 2.506 RESID 91 (D): CB 40.546 40.546 40.740 -0.194 RESID 92 (K): N 119.422 119.422 120.250 -0.828 RESID 92 (K): CA 54.600 54.600 56.596 -1.996 RESID 92 (K): CB 32.014 32.014 32.929 -0.915 RESID 92 (K): H 7.903 7.903 7.425 0.478 RESID 93 (K): HA 4.541 4.541 4.208 0.333 RESID 93 (K): CA 55.202 55.202 58.082 -2.880 RESID 93 (K): CB 31.758 31.758 32.420 -0.662 RESID 94 (E): N 115.922 115.922 118.592 -2.670 RESID 94 (E): HA 4.283 4.283 4.353 -0.070 RESID 94 (E): C 175.613 175.613 175.604 0.009 RESID 94 (E): CA 56.296 56.296 55.613 0.683 RESID 94 (E): CB 29.415 29.415 27.525 1.890 RESID 94 (E): H 8.140 8.140 8.342 -0.202 RESID 95 (V): N 121.304 121.304 117.265 4.039 RESID 95 (V): HA 3.773 3.773 4.355 -0.582 RESID 95 (V): CA 62.257 62.257 61.016 1.241 RESID 95 (V): CB 32.047 32.047 33.579 -1.532 RESID 95 (V): H 8.003 8.003 7.435 0.568 RESID 96 (N): H 7.518 7.518 8.602 -1.084 RESID 97 (P): HA 4.319 4.319 4.167 0.152 RESID 97 (P): C 179.088 179.088 178.031 1.057 RESID 97 (P): CA 64.963 64.963 64.823 0.140 RESID 97 (P): CB 32.035 32.035 31.711 0.324 RESID 98 (Q): N 117.793 117.793 117.677 0.116 RESID 98 (Q): HA 3.952 3.952 4.044 -0.092 RESID 98 (Q): C 179.272 179.272 177.503 1.769 RESID 98 (Q): CA 55.691 55.691 58.581 -2.890 RESID 98 (Q): CB 28.378 28.378 27.105 1.273 RESID 98 (Q): H 8.351 8.351 8.516 -0.165 RESID 99 (V): N 121.247 121.247 120.572 0.675 RESID 99 (V): HA 3.440 3.440 3.800 -0.360 RESID 99 (V): CA 67.776 67.776 65.821 1.955 RESID 99 (V): CB 31.574 31.574 31.808 -0.234 RESID 99 (V): H 7.901 7.901 7.577 0.324 RESID 101 (A): HA 4.218 4.218 4.128 0.090 RESID 101 (A): C 179.599 179.599 179.470 0.129 RESID 101 (A): CA 54.685 54.685 54.733 -0.048 RESID 101 (A): CB 17.562 17.562 17.941 -0.379 RESID 102 (A): N 119.533 119.533 121.212 -1.679 RESID 102 (A): HA 4.005 4.005 4.436 -0.431 RESID 102 (A): C 180.970 180.970 179.212 1.758 RESID 102 (A): CA 55.013 55.013 53.844 1.169 RESID 102 (A): CB 17.422 17.422 18.353 -0.931 RESID 102 (A): H 7.559 7.559 7.811 -0.252 RESID 103 (V): N 122.669 122.669 119.119 3.550 RESID 103 (V): HA 4.087 4.087 3.687 0.400 RESID 103 (V): C 175.666 175.666 176.398 -0.732 RESID 103 (V): CA 61.850 61.850 64.698 -2.848 RESID 103 (V): CB 32.576 32.576 31.055 1.521 RESID 103 (V): H 8.851 8.851 7.698 1.153 RESID 104 (A): N 128.048 128.048 120.535 7.513 RESID 104 (A): HA 4.288 4.288 4.076 0.212 RESID 104 (A): C 177.344 177.344 178.951 -1.607 RESID 104 (A): CA 52.194 52.194 54.336 -2.142 RESID 104 (A): CB 19.021 19.021 18.824 0.197 RESID 104 (A): H 8.374 8.374 7.354 1.020 RESID 105 (Q): N 120.285 120.285 117.705 2.580 RESID 105 (Q): HA 4.281 4.281 4.051 0.230 RESID 105 (Q): CA 55.656 55.656 57.639 -1.983 RESID 105 (Q): CB 32.581 32.581 29.309 3.272 RESID 105 (Q): H 8.374 8.374 7.690 0.684 RESID 106 (T): HA 4.293 4.293 4.389 -0.096 RESID 106 (T): C 174.384 174.384 173.363 1.021 RESID 106 (T): CA 61.663 61.663 62.809 -1.147 RESID 106 (T): CB 69.458 69.458 69.273 0.185 RESID 107 (E): N 122.744 122.744 124.504 -1.760 RESID 107 (E): HA 4.241 4.241 4.548 -0.307 RESID 107 (E): C 176.331 176.331 175.583 0.748 RESID 107 (E): CA 56.621 56.621 54.959 1.662 RESID 107 (E): CB 30.004 30.004 32.307 -2.303 RESID 107 (E): H 8.415 8.415 8.430 -0.015 RESID 108 (E): N 121.993 121.993 120.843 1.150 RESID 108 (E): HA 4.184 4.184 4.690 -0.506 RESID 108 (E): C 176.404 176.404 177.340 -0.936 RESID 108 (E): CA 56.721 56.721 55.349 1.371 RESID 108 (E): CB 29.770 29.770 30.553 -0.783 RESID 108 (E): H 8.334 8.334 8.791 -0.457 RESID 109 (I): N 122.204 122.204 121.877 0.327 RESID 109 (I): HA 4.052 4.052 3.716 0.336 RESID 109 (I): C 176.261 176.261 176.364 -0.103 RESID 109 (I): CA 61.245 61.245 63.732 -2.487 RESID 109 (I): CB 38.157 38.157 37.799 0.358 RESID 109 (I): H 8.068 8.068 8.938 -0.870 RESID 110 (L): N 125.608 125.608 121.353 4.255 RESID 110 (L): HA 4.295 4.295 4.015 0.280 RESID 110 (L): C 177.275 177.275 178.883 -1.608 RESID 110 (L): CA 55.103 55.103 57.457 -2.354 RESID 110 (L): CB 41.929 41.929 41.209 0.720 RESID 110 (L): H 8.187 8.187 7.563 0.624 RESID 111 (K): N 122.154 122.154 119.607 2.547 RESID 111 (K): HA 4.278 4.278 4.221 0.057 RESID 111 (K): C 176.606 176.606 178.229 -1.623 RESID 111 (K): CA 56.125 56.125 59.095 -2.970 RESID 111 (K): CB 32.423 32.423 32.350 0.073 RESID 111 (K): H 8.206 8.206 8.254 -0.048 RESID 112 (S): N 116.381 116.381 114.069 2.312 RESID 112 (S): HA 4.395 4.395 4.284 0.111 RESID 112 (S): C 175.168 175.168 176.630 -1.462 RESID 112 (S): CA 58.456 58.456 61.006 -2.550 RESID 112 (S): CB 63.495 63.495 63.461 0.034 RESID 112 (S): H 8.217 8.217 7.693 0.524 RESID 113 (N): N 119.799 119.799 119.149 0.650 RESID 113 (N): HA 4.699 4.699 4.564 0.135 RESID 113 (N): C 175.552 175.552 175.697 -0.145 RESID 113 (N): CA 53.592 53.592 55.007 -1.415 RESID 113 (N): CB 38.772 38.772 39.207 -0.435 RESID 113 (N): H 7.950 7.950 8.001 -0.051 RESID 114 (S): N 115.430 115.430 111.393 4.037 RESID 114 (S): HA 4.382 4.382 4.803 -0.421 RESID 114 (S): C 174.558 174.558 172.693 1.865 RESID 114 (S): CA 58.919 58.919 57.594 1.325 RESID 114 (S): CB 63.494 63.494 65.481 -1.987 RESID 114 (S): H 7.970 7.970 7.900 0.070 RESID 115 (Q): N 121.973 121.973 116.749 5.224 RESID 115 (Q): HA 4.347 4.347 4.419 -0.072 RESID 115 (Q): C 176.246 176.246 176.237 0.009 RESID 115 (Q): CA 56.036 56.036 56.569 -0.533 RESID 115 (Q): CB 29.196 29.196 29.188 0.008 RESID 115 (Q): H 8.382 8.382 8.714 -0.332 RESID 116 (T): N 114.701 114.701 114.166 0.535 RESID 116 (T): HA 4.238 4.238 4.101 0.137 RESID 116 (T): C 174.276 174.276 175.500 -1.224 RESID 116 (T): CA 62.221 62.221 65.269 -3.048 RESID 116 (T): CB 69.405 69.405 68.509 0.896 RESID 116 (T): H 8.070 8.070 7.938 0.132 RESID 117 (D): N 122.566 122.566 120.943 1.623 RESID 117 (D): HA 4.575 4.575 4.466 0.109 RESID 117 (D): C 176.241 176.241 175.619 0.622 RESID 117 (D): CA 54.286 54.286 55.841 -1.555 RESID 117 (D): CB 40.609 40.609 41.212 -0.603 RESID 117 (D): H 8.288 8.288 8.604 -0.316 RESID 118 (L): N 122.118 122.118 120.496 1.622 RESID 118 (L): HA 4.163 4.163 4.500 -0.337 RESID 118 (L): C 177.637 177.637 174.630 3.007 RESID 118 (L): CA 55.475 55.475 53.975 1.500 RESID 118 (L): CB 41.964 41.964 43.408 -1.444 RESID 118 (L): H 8.088 8.088 8.010 0.078 RESID 119 (E): N 119.527 119.527 120.528 -1.001 RESID 119 (E): HA 4.086 4.086 4.279 -0.193 RESID 119 (E): C 176.265 176.265 174.702 1.563 RESID 119 (E): CA 56.569 56.569 54.686 1.883 RESID 119 (E): CB 29.486 29.486 31.962 -2.476 RESID 119 (E): H 8.134 8.134 8.259 -0.125 RESID 120 (H): N 118.076 118.076 118.142 -0.066 RESID 120 (H): HA 4.485 4.485 4.898 -0.413 RESID 120 (H): CA 55.422 55.422 55.332 0.090 RESID 120 (H): CB 28.628 28.628 31.141 -2.513 RESID 120 (H): H 8.134 8.134 8.425 -0.291 RESID 121 (H): N 119.323 119.323 120.062 -0.739 RESID 121 (H): HA 4.242 4.242 4.830 -0.588 RESID 121 (H): CA 56.732 56.732 55.678 1.054 RESID 121 (H): H 8.372 8.372 8.519 -0.147 RESID 122 (H): N 126.032 126.032 120.189 5.843 RESID 122 (H): CA 57.036 57.036 55.532 1.504 RESID 122 (H): CB 29.923 29.923 31.318 -1.395 RESID 122 (H): H 7.900 7.900 8.692 -0.792 RESID 123 (H): N 121.012 121.012 121.049 -0.037 RESID 123 (H): HA 4.595 4.595 4.424 0.171 RESID 123 (H): CA 55.372 55.372 57.670 -2.298 RESID 123 (H): CB 29.165 29.165 30.577 -1.412 RESID 123 (H): H 8.595 8.595 8.647 -0.052 RESID 124 (H): N 120.343 120.343 116.416 3.927 RESID 124 (H): CA 57.380 57.380 55.566 1.814 RESID 124 (H): CB 35.491 35.491 31.215 4.276 RESID 124 (H): H 8.558 8.558 8.046 0.512 N HA C CA CB H RESID 4 (E): -0.146 ----- -3.248 0.780 0.103 -0.379 RESID 5 (L): -7.471 -0.250 0.205 -0.137 -0.881 0.498 RESID 6 (S): -4.302 0.045 1.362 -1.423 0.973 0.107 RESID 7 (Q): -3.428 -0.115 ----- 0.173 ----- -0.052 RESID 8 (H): ----- ----- 0.961 ----- ----- ----- RESID 9 (E): 1.600 0.030 -0.785 -1.412 -0.429 -0.211 RESID 10 (R): -0.154 0.145 0.053 -0.660 -1.232 1.371 RESID 11 (Y): -0.435 0.104 -1.007 0.401 0.201 -0.877 RESID 12 (V): 0.268 0.307 -0.381 0.932 -0.393 0.882 RESID 13 (E): 0.668 0.422 -3.297 -3.298 -1.246 0.871 RESID 14 (Q): -0.270 -0.315 ----- -4.351 1.502 -0.889 RESID 15 (L): ----- -0.105 ----- 0.638 -0.596 ----- RESID 16 (K): ----- -0.075 -1.657 1.016 0.153 ----- RESID 17 (Q): -0.306 -0.199 ----- 0.280 -0.494 -0.175 RESID 18 (A): ----- -0.175 0.541 -0.033 -0.581 ----- RESID 19 (L): 0.594 -0.118 -3.674 0.989 -0.927 0.728 RESID 20 (K): -2.485 ----- -1.238 1.143 ----- 0.766 RESID 21 (T): 5.007 -0.008 -0.376 0.631 -0.142 0.300 RESID 22 (R): -1.402 0.078 -0.279 -0.558 0.480 -0.449 RESID 23 (G): 2.061 ----- 0.037 0.567 ----- 0.183 RESID 24 (V): -1.349 -0.285 0.495 1.446 -1.423 0.177 RESID 25 (K): 4.211 -0.374 0.522 1.023 -1.512 0.308 RESID 26 (V): 1.196 -0.523 -0.603 -0.911 0.776 -0.693 RESID 27 (K): 1.287 -0.497 ----- 0.999 -1.818 -0.345 RESID 28 (Y): ----- ----- ----- -6.161 0.046 ----- RESID 29 (A): -0.027 -0.299 0.668 0.278 0.556 -0.035 RESID 30 (D): -2.540 0.072 -0.061 -1.885 -0.551 -1.831 RESID 31 (L): 3.117 -0.719 ----- -1.362 -1.072 -0.023 RESID 32 (L): ----- -0.323 -0.176 -0.044 -0.543 ----- RESID 33 (K): -0.688 0.187 1.517 0.058 -0.745 -0.670 RESID 34 (F): 2.282 ----- ----- -1.310 ----- -0.914 RESID 35 (F): ----- -0.251 -0.902 -0.378 -1.905 ----- RESID 36 (D): -0.033 ----- -1.848 0.959 -0.846 0.438 RESID 37 (F): 3.138 ----- 0.638 1.146 -0.281 -0.736 RESID 38 (V): 7.455 -0.536 -1.618 1.623 -0.928 0.201 RESID 39 (K): -0.942 -0.368 -1.910 -0.020 -0.362 -0.178 RESID 40 (D): -1.571 -0.175 ----- -0.104 0.106 -0.064 RESID 41 (T): 3.170 ----- -0.592 ----- ----- -0.298 RESID 42 (C): -2.540 ----- ----- -2.689 2.470 -1.176 RESID 43 (P): ----- -0.208 0.133 0.830 -0.957 ----- RESID 44 (W): -3.473 -0.167 1.771 4.319 -0.647 -1.160 RESID 45 (F): 8.596 -0.138 ----- 5.558 -1.083 0.275 RESID 46 (P): ----- -0.189 -0.586 0.188 -1.270 ----- RESID 47 (Q): -4.020 -0.122 0.109 -0.042 0.206 -1.703 RESID 48 (E): 0.749 -0.256 2.212 1.605 -1.829 -0.037 RESID 49 (G): -2.968 ----- -3.012 1.709 ----- -0.383 RESID 50 (T): -0.943 -0.376 ----- 1.996 -0.702 -0.026 RESID 51 (I): ----- -0.229 -2.218 -1.740 -3.866 ----- RESID 52 (D): -5.077 -0.396 -0.090 -1.535 -0.035 -2.186 RESID 53 (I): -3.135 -0.066 -0.497 -1.024 -0.605 0.018 RESID 54 (K): 3.030 -0.027 1.761 -0.274 0.140 -0.349 RESID 55 (R): 1.122 0.396 1.388 1.249 8.190 0.642 RESID 56 (W): -0.121 0.871 2.652 0.551 0.801 1.505 RESID 57 (R): 2.787 0.814 -0.324 0.862 -0.307 1.874 RESID 58 (R): 1.572 0.282 0.773 0.332 -0.231 0.167 RESID 59 (V): 2.517 -0.097 -0.623 0.548 -0.435 0.110 RESID 60 (G): -0.418 ----- 0.175 -1.064 ----- -0.473 RESID 61 (D): -0.465 -0.243 0.087 0.194 -0.646 -0.032 RESID 62 (C): 1.654 ----- 0.450 -1.993 -1.179 0.224 RESID 63 (F): 0.750 -0.082 0.057 -4.441 -2.062 0.641 RESID 64 (Q): -1.143 0.150 -0.500 -0.399 -0.109 -0.108 RESID 65 (D): -0.125 0.116 ----- 0.274 0.222 0.309 RESID 66 (Y): ----- 0.257 -0.062 -1.160 -0.819 ----- RESID 67 (Y): 2.266 -0.062 0.665 0.075 0.443 0.203 RESID 68 (N): 2.009 0.043 -0.641 -0.771 -0.833 0.569 RESID 69 (T): 1.985 -0.169 -1.280 0.274 0.783 0.366 RESID 70 (F): -3.449 0.278 0.055 -1.390 0.876 0.799 RESID 71 (G): 2.367 ----- ----- 0.622 ----- 0.330 RESID 72 (P): ----- 0.337 1.002 0.891 -0.316 ----- RESID 73 (E): -7.421 -0.095 0.013 0.115 -1.225 -0.428 RESID 74 (K): -0.075 -0.077 -0.095 -0.832 0.733 -0.739 RESID 75 (V): -2.758 0.328 ----- -4.226 2.693 -0.869 RESID 76 (P): ----- 0.076 0.864 -1.159 -0.488 ----- RESID 77 (V): -5.598 -0.055 ----- 0.714 -0.188 0.146 RESID 78 (T): -3.511 -0.195 -0.173 -2.689 0.582 -0.963 RESID 79 (A): -0.096 -0.310 -0.292 0.232 -0.816 0.175 RESID 80 (F): -3.797 -0.046 0.336 0.731 -0.978 -1.843 RESID 81 (S): 0.090 ----- ----- -0.913 ----- -0.175 RESID 82 (Y): -0.241 0.012 0.289 -2.285 -4.072 0.374 RESID 83 (W): 0.607 0.239 ----- 2.524 -0.763 0.517 RESID 84 (N): ----- 0.424 -1.278 -0.022 0.840 ----- RESID 85 (L): 0.188 0.007 0.448 0.397 -0.202 -0.283 RESID 86 (I): -2.250 -0.021 -0.793 -4.120 -3.536 -0.589 RESID 87 (K): 2.225 -0.605 -0.916 0.130 -0.698 0.047 RESID 88 (E): -2.652 -0.253 0.067 0.737 0.583 0.107 RESID 89 (L): -3.334 -0.112 ----- -0.203 0.044 -0.768 RESID 90 (I): ----- -0.370 ----- 0.412 -0.171 ----- RESID 91 (D): ----- -0.602 ----- 2.506 -0.194 ----- RESID 92 (K): -0.828 ----- ----- -1.996 -0.915 0.478 RESID 93 (K): ----- 0.333 ----- -2.880 -0.662 ----- RESID 94 (E): -2.670 -0.070 0.009 0.683 1.890 -0.202 RESID 95 (V): 4.039 -0.582 ----- 1.241 -1.532 0.568 RESID 96 (N): ----- ----- ----- ----- ----- -1.084 RESID 97 (P): ----- 0.152 1.057 0.140 0.324 ----- RESID 98 (Q): 0.116 -0.092 1.769 -2.890 1.273 -0.165 RESID 99 (V): 0.675 -0.360 ----- 1.955 -0.234 0.324 RESID 101 (A): ----- 0.090 0.129 -0.048 -0.379 ----- RESID 102 (A): -1.679 -0.431 1.758 1.169 -0.931 -0.252 RESID 103 (V): 3.550 0.400 -0.732 -2.848 1.521 1.153 RESID 104 (A): 7.513 0.212 -1.607 -2.142 0.197 1.020 RESID 105 (Q): 2.580 0.230 ----- -1.983 3.272 0.684 RESID 106 (T): ----- -0.096 1.021 -1.147 0.185 ----- RESID 107 (E): -1.760 -0.307 0.748 1.662 -2.303 -0.015 RESID 108 (E): 1.150 -0.506 -0.936 1.371 -0.783 -0.457 RESID 109 (I): 0.327 0.336 -0.103 -2.487 0.358 -0.870 RESID 110 (L): 4.255 0.280 -1.608 -2.354 0.720 0.624 RESID 111 (K): 2.547 0.057 -1.623 -2.970 0.073 -0.048 RESID 112 (S): 2.312 0.111 -1.462 -2.550 0.034 0.524 RESID 113 (N): 0.650 0.135 -0.145 -1.415 -0.435 -0.051 RESID 114 (S): 4.037 -0.421 1.865 1.325 -1.987 0.070 RESID 115 (Q): 5.224 -0.072 0.009 -0.533 0.008 -0.332 RESID 116 (T): 0.535 0.137 -1.224 -3.048 0.896 0.132 RESID 117 (D): 1.623 0.109 0.622 -1.555 -0.603 -0.316 RESID 118 (L): 1.622 -0.337 3.007 1.500 -1.444 0.078 RESID 119 (E): -1.001 -0.193 1.563 1.883 -2.476 -0.125 RESID 120 (H): -0.066 -0.413 ----- 0.090 -2.513 -0.291 RESID 121 (H): -0.739 -0.588 ----- 1.054 ----- -0.147 RESID 122 (H): 5.843 ----- ----- 1.504 -1.395 -0.792 RESID 123 (H): -0.037 0.171 ----- -2.298 -1.412 -0.052 RESID 124 (H): 3.927 ----- ----- 1.814 4.276 0.512 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 100 Average Difference: -0.287 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 107 Average Difference: 0.063 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 89 Average Difference: 0.113 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 1.792 ppm Count: 118 Average Difference: 0.257 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 108 Average Difference: 0.284 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 101 Average Difference: 0.052 +/- 0.688 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 119.986 2.242 RESID 3 (Q): HA 3.896 3.896 4.120 -0.224 RESID 3 (Q): C 178.672 178.672 177.761 0.911 RESID 3 (Q): CA 58.794 58.794 57.713 1.081 RESID 3 (Q): H 9.310 9.310 8.519 0.791 RESID 4 (E): N 119.529 119.529 119.960 -0.431 RESID 4 (E): C 175.504 175.504 178.722 -3.218 RESID 4 (E): CA 59.561 59.561 58.828 0.733 RESID 4 (E): CB 28.876 28.876 28.729 0.147 RESID 4 (E): H 8.489 8.489 8.788 -0.299 RESID 5 (L): N 114.832 114.832 121.319 -6.487 RESID 5 (L): HA 3.716 3.716 3.939 -0.223 RESID 5 (L): C 178.276 178.276 177.838 0.438 RESID 5 (L): CA 57.813 57.813 57.913 -0.100 RESID 5 (L): CB 40.844 40.844 41.825 -0.980 RESID 5 (L): H 8.210 8.210 7.537 0.673 RESID 6 (S): N 109.726 109.726 113.556 -3.830 RESID 6 (S): HA 4.127 4.127 4.032 0.095 RESID 6 (S): C 178.508 178.508 176.885 1.623 RESID 6 (S): CA 60.401 60.401 61.556 -1.155 RESID 6 (S): CB 63.535 63.535 62.705 0.831 RESID 6 (S): H 8.247 8.247 8.385 -0.138 RESID 7 (Q): N 117.203 117.203 120.943 -3.740 RESID 7 (Q): HA 4.026 4.026 4.024 0.002 RESID 7 (Q): CA 58.474 58.474 58.951 -0.477 RESID 7 (Q): H 8.719 8.719 8.488 0.231 RESID 8 (H): C 178.622 178.622 177.679 0.943 RESID 9 (E): N 120.357 120.357 118.470 1.887 RESID 9 (E): HA 3.969 3.969 4.027 -0.058 RESID 9 (E): C 178.408 178.408 179.244 -0.836 RESID 9 (E): CA 58.244 58.244 59.584 -1.340 RESID 9 (E): CB 29.013 29.013 29.518 -0.505 RESID 9 (E): H 7.701 7.701 7.873 -0.172 RESID 10 (R): N 118.791 118.791 118.936 -0.145 RESID 10 (R): HA 4.124 4.124 4.042 0.082 RESID 10 (R): C 178.599 178.599 178.549 0.050 RESID 10 (R): CA 58.633 58.633 59.130 -0.497 RESID 10 (R): CB 29.005 29.005 30.212 -1.207 RESID 10 (R): H 8.910 8.910 7.539 1.371 RESID 11 (Y): N 121.239 121.239 120.919 0.320 RESID 11 (Y): HA 4.186 4.186 4.097 0.089 RESID 11 (Y): C 176.644 176.644 177.608 -0.964 RESID 11 (Y): CA 61.311 61.311 62.014 -0.703 RESID 11 (Y): CB 37.956 37.956 38.178 -0.222 RESID 11 (Y): H 7.562 7.562 8.610 -1.048 RESID 12 (V): N 119.249 119.249 118.648 0.601 RESID 12 (V): HA 3.119 3.119 3.553 -0.434 RESID 12 (V): C 177.275 177.275 177.994 -0.719 RESID 12 (V): CA 66.925 66.925 66.050 0.875 RESID 12 (V): CB 30.981 30.981 31.720 -0.739 RESID 12 (V): H 8.087 8.087 7.408 0.679 RESID 13 (E): N 119.569 119.569 117.967 1.602 RESID 13 (E): HA 4.213 4.213 3.970 0.243 RESID 13 (E): C 175.207 175.207 178.755 -3.548 RESID 13 (E): CA 55.971 55.971 58.989 -3.018 RESID 13 (E): CB 28.439 28.439 29.605 -1.166 RESID 13 (E): H 8.312 8.312 7.548 0.764 RESID 14 (Q): N 119.375 119.375 120.127 -0.752 RESID 14 (Q): HA 3.657 3.657 4.039 -0.382 RESID 14 (Q): CA 54.294 54.294 58.190 -3.896 RESID 14 (Q): CB 29.681 29.681 28.477 1.204 RESID 14 (Q): H 7.690 7.690 8.844 -1.154 RESID 15 (L): HA 3.865 3.865 3.727 0.138 RESID 15 (L): CA 58.177 58.177 57.300 0.877 RESID 15 (L): CB 40.693 40.693 40.735 -0.042 RESID 16 (K): HA 3.737 3.737 3.825 -0.088 RESID 16 (K): C 177.817 177.817 179.153 -1.336 RESID 16 (K): CA 60.352 60.352 59.392 0.959 RESID 16 (K): CB 32.106 32.106 31.926 0.180 RESID 17 (Q): N 117.498 117.498 119.005 -1.507 RESID 17 (Q): HA 3.864 3.864 3.946 -0.082 RESID 17 (Q): CA 58.307 58.307 58.621 -0.314 RESID 17 (Q): CB 27.788 27.788 28.475 -0.687 RESID 17 (Q): H 7.862 7.862 7.492 0.370 RESID 18 (A): HA 3.793 3.793 3.986 -0.193 RESID 18 (A): C 179.147 179.147 179.592 -0.445 RESID 18 (A): CA 54.792 54.792 54.695 0.097 RESID 18 (A): CB 17.693 17.693 18.160 -0.467 RESID 19 (L): N 117.278 117.278 117.660 -0.382 RESID 19 (L): HA 3.784 3.784 3.912 -0.128 RESID 19 (L): C 174.935 174.935 178.285 -3.350 RESID 19 (L): CA 57.731 57.731 56.581 1.151 RESID 19 (L): CB 40.703 40.703 41.618 -0.915 RESID 19 (L): H 8.168 8.168 7.411 0.757 RESID 20 (K): N 118.025 118.025 120.321 -2.296 RESID 20 (K): C 177.982 177.982 178.750 -0.768 RESID 20 (K): CA 60.439 60.439 59.401 1.038 RESID 20 (K): H 8.345 8.345 7.567 0.778 RESID 21 (T): N 116.345 116.345 111.360 4.985 RESID 21 (T): HA 4.126 4.126 4.174 -0.048 RESID 21 (T): C 175.469 175.469 175.901 -0.432 RESID 21 (T): CA 64.643 64.643 63.841 0.802 RESID 21 (T): CB 68.652 68.652 68.839 -0.187 RESID 21 (T): H 7.896 7.896 7.555 0.341 RESID 22 (R): N 118.792 118.792 120.630 -1.838 RESID 22 (R): HA 4.375 4.375 4.193 0.182 RESID 22 (R): C 176.364 176.364 176.705 -0.341 RESID 22 (R): CA 54.157 54.157 55.281 -1.124 RESID 22 (R): CB 29.453 29.453 28.717 0.736 RESID 22 (R): H 7.317 7.317 7.766 -0.449 RESID 23 (G): N 108.428 108.428 105.994 2.434 RESID 23 (G): C 174.154 174.154 174.193 -0.039 RESID 23 (G): CA 45.953 45.953 45.287 0.666 RESID 23 (G): H 7.881 7.881 7.728 0.153 RESID 24 (V): N 117.319 117.319 117.810 -0.491 RESID 24 (V): HA 4.036 4.036 4.168 -0.132 RESID 24 (V): C 175.601 175.601 174.670 0.931 RESID 24 (V): CA 61.635 61.635 60.441 1.194 RESID 24 (V): CB 32.589 32.589 33.697 -1.108 RESID 24 (V): H 7.431 7.431 7.187 0.244 RESID 25 (K): N 127.424 127.424 123.190 4.234 RESID 25 (K): HA 4.336 4.336 4.478 -0.142 RESID 25 (K): C 175.550 175.550 174.987 0.563 RESID 25 (K): CA 55.811 55.811 55.357 0.454 RESID 25 (K): CB 32.269 32.269 33.992 -1.723 RESID 25 (K): H 8.665 8.665 8.338 0.327 RESID 26 (V): N 120.764 120.764 120.878 -0.114 RESID 26 (V): HA 4.140 4.140 4.308 -0.168 RESID 26 (V): C 174.206 174.206 175.487 -1.281 RESID 26 (V): CA 60.316 60.316 59.981 0.335 RESID 26 (V): CB 33.920 33.920 32.879 1.041 RESID 26 (V): H 7.545 7.545 8.212 -0.667 RESID 27 (K): N 125.707 125.707 124.571 1.136 RESID 27 (K): HA 4.115 4.115 4.482 -0.367 RESID 27 (K): CA 55.211 55.211 54.570 0.641 RESID 27 (K): CB 31.930 31.930 33.616 -1.686 RESID 27 (K): H 8.608 8.608 7.997 0.611 RESID 28 (Y): CA 56.418 56.418 61.690 -5.272 RESID 28 (Y): CB 37.036 37.036 36.894 0.142 RESID 29 (A): N 120.712 120.712 120.406 0.306 RESID 29 (A): HA 3.712 3.712 4.054 -0.343 RESID 29 (A): C 180.210 180.210 179.633 0.577 RESID 29 (A): CA 54.911 54.911 54.568 0.343 RESID 29 (A): CB 18.034 18.034 17.474 0.560 RESID 29 (A): H 8.326 8.326 8.409 -0.083 RESID 30 (D): N 117.166 117.166 119.289 -2.123 RESID 30 (D): HA 4.379 4.379 4.393 -0.014 RESID 30 (D): C 178.427 178.427 178.384 0.043 RESID 30 (D): CA 56.459 56.459 57.018 -0.559 RESID 30 (D): CB 39.962 39.962 40.623 -0.661 RESID 30 (D): H 6.913 6.913 8.458 -1.545 RESID 31 (L): N 123.105 123.105 120.257 2.848 RESID 31 (L): HA 3.491 3.491 4.211 -0.720 RESID 31 (L): CA 56.841 56.841 58.139 -1.298 RESID 31 (L): CB 40.888 40.888 42.156 -1.268 RESID 31 (L): H 7.543 7.543 7.587 -0.044 RESID 32 (L): HA 3.611 3.611 3.943 -0.332 RESID 32 (L): C 179.120 179.120 179.408 -0.288 RESID 32 (L): CA 58.103 58.103 58.052 0.051 RESID 32 (L): CB 40.594 40.594 41.133 -0.539 RESID 33 (K): N 118.074 118.074 118.848 -0.774 RESID 33 (K): HA 4.202 4.202 4.099 0.103 RESID 33 (K): C 180.044 180.044 178.537 1.507 RESID 33 (K): CA 59.081 59.081 59.014 0.067 RESID 33 (K): CB 31.735 31.735 32.621 -0.886 RESID 33 (K): H 7.189 7.189 7.926 -0.737 RESID 34 (F): N 122.977 122.977 120.805 2.172 RESID 34 (F): CA 60.402 60.402 61.608 -1.206 RESID 34 (F): H 7.768 7.768 8.676 -0.908 RESID 35 (F): HA 3.800 3.800 4.002 -0.202 RESID 35 (F): C 176.355 176.355 177.141 -0.786 RESID 35 (F): CA 61.813 61.813 61.974 -0.161 RESID 35 (F): CB 37.164 37.164 38.982 -1.818 RESID 36 (D): N 119.969 119.969 119.962 0.007 RESID 36 (D): C 177.087 177.087 179.011 -1.924 RESID 36 (D): CA 58.278 58.278 57.439 0.839 RESID 36 (D): CB 39.578 39.578 40.372 -0.794 RESID 36 (D): H 8.338 8.338 7.928 0.410 RESID 37 (F): N 122.901 122.901 119.630 3.271 RESID 37 (F): C 178.788 178.788 177.379 1.409 RESID 37 (F): CA 61.416 61.416 60.659 0.757 RESID 37 (F): CB 38.369 38.369 38.468 -0.099 RESID 37 (F): H 7.860 7.860 8.234 -0.374 RESID 38 (V): N 122.329 122.329 114.511 7.818 RESID 38 (V): HA 3.100 3.100 3.608 -0.508 RESID 38 (V): C 176.147 176.147 177.686 -1.539 RESID 38 (V): CA 67.153 67.153 65.633 1.520 RESID 38 (V): CB 30.625 30.625 31.472 -0.847 RESID 38 (V): H 8.451 8.451 7.826 0.625 RESID 39 (K): N 118.837 118.837 119.446 -0.609 RESID 39 (K): HA 3.473 3.473 3.913 -0.440 RESID 39 (K): C 176.361 176.361 178.248 -1.887 RESID 39 (K): CA 59.519 59.519 59.377 0.142 RESID 39 (K): CB 31.628 31.628 32.166 -0.538 RESID 39 (K): H 7.581 7.581 7.906 -0.325 RESID 40 (D): N 116.210 116.210 117.707 -1.497 RESID 40 (D): HA 4.261 4.261 4.475 -0.214 RESID 40 (D): CA 56.580 56.580 56.567 0.013 RESID 40 (D): CB 40.977 40.977 41.047 -0.070 RESID 40 (D): H 8.052 8.052 7.808 0.244 RESID 41 (T): N 109.215 109.215 106.923 2.292 RESID 41 (T): C 174.559 174.559 175.072 -0.513 RESID 41 (T): H 7.232 7.232 7.618 -0.386 RESID 42 (C): N 117.927 117.927 121.083 -3.156 RESID 42 (C): CA 55.865 55.865 58.770 -2.905 RESID 42 (C): CB 28.500 28.500 26.063 2.437 RESID 42 (C): H 7.197 7.197 8.529 -1.332 RESID 43 (P): HA 3.987 3.987 4.443 -0.456 RESID 43 (P): C 176.688 176.688 177.627 -0.939 RESID 43 (P): CA 65.206 65.206 64.380 0.826 RESID 43 (P): CB 30.767 30.767 32.187 -1.420 RESID 44 (W): N 113.805 113.805 118.625 -4.820 RESID 44 (W): HA 4.361 4.361 4.800 -0.439 RESID 44 (W): C 176.982 176.982 176.126 0.856 RESID 44 (W): CA 61.758 61.758 58.007 3.751 RESID 44 (W): CB 27.771 27.771 28.643 -0.872 RESID 44 (W): H 6.632 6.632 8.124 -1.492 RESID 45 (F): N 123.019 123.019 118.530 4.489 RESID 45 (F): HA 4.043 4.043 4.168 -0.125 RESID 45 (F): CA 62.990 62.990 57.543 5.447 RESID 45 (F): CB 35.109 35.109 37.520 -2.411 RESID 45 (F): H 7.302 7.302 7.570 -0.268 RESID 46 (P): HA 4.015 4.015 4.106 -0.091 RESID 46 (P): C 176.462 176.462 176.682 -0.220 RESID 46 (P): CA 64.582 64.582 63.861 0.721 RESID 46 (P): CB 30.254 30.254 31.348 -1.094 RESID 47 (Q): N 114.404 114.404 118.036 -3.632 RESID 47 (Q): HA 3.941 3.941 3.740 0.201 RESID 47 (Q): C 177.234 177.234 176.515 0.719 RESID 47 (Q): CA 58.328 58.328 58.029 0.299 RESID 47 (Q): CB 28.471 28.471 27.601 0.870 RESID 47 (Q): H 6.544 6.544 7.633 -1.089 RESID 48 (E): N 117.356 117.356 116.387 0.969 RESID 48 (E): HA 4.085 4.085 4.265 -0.180 RESID 48 (E): C 179.130 179.130 176.803 2.327 RESID 48 (E): CA 58.215 58.215 56.017 2.198 RESID 48 (E): CB 29.247 29.247 31.114 -1.867 RESID 48 (E): H 7.710 7.710 7.136 0.574 RESID 49 (G): N 105.456 105.456 108.576 -3.120 RESID 49 (G): C 171.006 171.006 173.771 -2.765 RESID 49 (G): CA 47.085 47.085 45.406 1.679 RESID 49 (G): H 7.296 7.296 7.594 -0.298 RESID 50 (T): N 114.015 114.015 114.217 -0.202 RESID 50 (T): HA 4.248 4.248 4.601 -0.353 RESID 50 (T): CA 61.830 61.830 59.294 2.536 RESID 50 (T): CB 70.692 70.692 71.921 -1.229 RESID 50 (T): H 7.599 7.599 7.660 -0.061 RESID 51 (I): HA 4.135 4.135 4.581 -0.446 RESID 51 (I): C 172.608 172.608 174.934 -2.326 RESID 51 (I): CA 59.075 59.075 60.858 -1.783 RESID 51 (I): CB 35.416 35.416 39.152 -3.736 RESID 52 (D): N 121.859 121.859 125.762 -3.903 RESID 52 (D): HA 4.625 4.625 4.902 -0.277 RESID 52 (D): C 175.770 175.770 175.366 0.404 RESID 52 (D): CA 51.634 51.634 53.283 -1.649 RESID 52 (D): CB 42.528 42.528 42.382 0.146 RESID 52 (D): H 7.176 7.176 8.990 -1.814 RESID 53 (I): N 119.549 119.549 122.151 -2.602 RESID 53 (I): HA 4.150 4.150 4.402 -0.252 RESID 53 (I): C 176.961 176.961 177.137 -0.176 RESID 53 (I): CA 61.899 61.899 62.477 -0.578 RESID 53 (I): CB 37.700 37.700 39.241 -1.541 RESID 53 (I): H 8.777 8.777 8.693 0.084 RESID 54 (K): N 123.515 123.515 120.604 2.911 RESID 54 (K): HA 4.116 4.116 4.080 0.036 RESID 54 (K): C 180.448 180.448 178.930 1.518 RESID 54 (K): CA 59.934 59.934 59.634 0.300 RESID 54 (K): CB 31.875 31.875 31.986 -0.111 RESID 54 (K): H 8.106 8.106 8.441 -0.335 RESID 55 (R): N 120.371 120.371 119.861 0.510 RESID 55 (R): HA 4.422 4.422 3.998 0.424 RESID 55 (R): C 179.159 179.159 178.232 0.927 RESID 55 (R): CA 59.726 59.726 59.380 0.346 RESID 55 (R): CB 37.368 37.368 29.853 7.515 RESID 55 (R): H 9.183 9.183 8.486 0.697 RESID 56 (W): N 120.755 120.755 120.217 0.538 RESID 56 (W): HA 4.747 4.747 3.909 0.838 RESID 56 (W): C 179.954 179.954 177.214 2.740 RESID 56 (W): CA 60.105 60.105 59.529 0.576 RESID 56 (W): CB 29.997 29.997 28.895 1.103 RESID 56 (W): H 8.927 8.927 8.282 0.645 RESID 57 (R): N 122.194 122.194 118.679 3.515 RESID 57 (R): HA 4.406 4.406 3.409 0.997 RESID 57 (R): C 178.101 178.101 178.715 -0.614 RESID 57 (R): CA 60.198 60.198 59.373 0.825 RESID 57 (R): CB 29.585 29.585 29.592 -0.007 RESID 57 (R): H 9.220 9.220 7.275 1.945 RESID 58 (R): N 120.674 120.674 119.311 1.363 RESID 58 (R): HA 4.186 4.186 3.904 0.282 RESID 58 (R): C 179.445 179.445 178.598 0.847 RESID 58 (R): CA 59.832 59.832 59.605 0.227 RESID 58 (R): CB 29.753 29.753 29.997 -0.244 RESID 58 (R): H 7.605 7.605 7.338 0.267 RESID 59 (V): N 121.833 121.833 118.728 3.105 RESID 59 (V): HA 3.675 3.675 3.809 -0.134 RESID 59 (V): C 176.565 176.565 177.311 -0.746 RESID 59 (V): CA 65.920 65.920 65.750 0.170 RESID 59 (V): CB 30.785 30.785 31.616 -0.831 RESID 59 (V): H 7.819 7.819 7.390 0.429 RESID 60 (G): N 106.521 106.521 106.712 -0.191 RESID 60 (G): C 175.923 175.923 175.689 0.234 RESID 60 (G): CA 45.982 45.982 47.118 -1.136 RESID 60 (G): H 7.540 7.540 8.121 -0.581 RESID 61 (D): N 123.066 123.066 122.407 0.659 RESID 61 (D): HA 4.261 4.261 4.494 -0.233 RESID 61 (D): C 178.537 178.537 178.737 -0.200 RESID 61 (D): CA 56.907 56.907 56.731 0.176 RESID 61 (D): CB 39.654 39.654 40.296 -0.642 RESID 61 (D): H 8.197 8.197 8.367 -0.170 RESID 62 (C): N 121.005 121.005 119.293 1.712 RESID 62 (C): C 177.083 177.083 176.974 0.109 RESID 62 (C): CA 62.380 62.380 63.201 -0.821 RESID 62 (C): CB 26.011 26.011 26.414 -0.403 RESID 62 (C): H 7.858 7.858 7.742 0.116 RESID 63 (F): N 119.362 119.362 119.147 0.215 RESID 63 (F): HA 4.117 4.117 4.180 -0.063 RESID 63 (F): C 178.081 178.081 178.116 -0.035 RESID 63 (F): CA 57.843 57.843 62.669 -4.825 RESID 63 (F): CB 36.605 36.605 38.721 -2.116 RESID 63 (F): H 8.530 8.530 8.280 0.250 RESID 64 (Q): N 118.829 118.829 119.444 -0.615 RESID 64 (Q): HA 4.199 4.199 4.102 0.097 RESID 64 (Q): C 177.645 177.645 178.226 -0.581 RESID 64 (Q): CA 59.094 59.094 59.259 -0.165 RESID 64 (Q): CB 28.337 28.337 28.497 -0.160 RESID 64 (Q): H 8.236 8.236 8.599 -0.363 RESID 65 (D): N 120.234 120.234 120.832 -0.598 RESID 65 (D): HA 4.481 4.481 4.298 0.183 RESID 65 (D): CA 57.301 57.301 57.044 0.257 RESID 65 (D): CB 40.773 40.773 40.339 0.434 RESID 65 (D): H 8.257 8.257 8.044 0.213 RESID 66 (Y): HA 4.598 4.598 4.292 0.306 RESID 66 (Y): C 178.524 178.524 178.302 0.222 RESID 66 (Y): CA 60.355 60.355 61.020 -0.665 RESID 66 (Y): CB 37.796 37.796 38.219 -0.423 RESID 67 (Y): N 122.741 122.741 120.194 2.547 RESID 67 (Y): HA 4.044 4.044 3.919 0.125 RESID 67 (Y): C 178.220 178.220 176.967 1.253 RESID 67 (Y): CA 61.726 61.726 61.438 0.288 RESID 67 (Y): CB 38.932 38.932 38.684 0.248 RESID 67 (Y): H 9.083 9.083 8.495 0.588 RESID 68 (N): N 118.530 118.530 116.227 2.303 RESID 68 (N): HA 4.378 4.378 4.655 -0.277 RESID 68 (N): C 176.633 176.633 177.982 -1.349 RESID 68 (N): CA 55.293 55.293 55.557 -0.264 RESID 68 (N): CB 37.860 37.860 38.923 -1.063 RESID 68 (N): H 8.796 8.796 8.276 0.520 RESID 69 (T): N 114.328 114.328 112.160 2.168 RESID 69 (T): HA 3.872 3.872 4.182 -0.310 RESID 69 (T): C 174.832 174.832 176.339 -1.507 RESID 69 (T): CA 65.224 65.224 65.091 0.133 RESID 69 (T): CB 69.484 69.484 68.734 0.751 RESID 69 (T): H 7.960 7.960 7.792 0.168 RESID 70 (F): N 118.107 118.107 120.833 -2.726 RESID 70 (F): HA 4.626 4.626 4.302 0.324 RESID 70 (F): C 176.495 176.495 176.007 0.488 RESID 70 (F): CA 58.409 58.409 57.644 0.765 RESID 70 (F): CB 40.742 40.742 38.994 1.748 RESID 70 (F): H 8.591 8.591 7.939 0.652 RESID 71 (G): N 109.309 109.309 106.833 2.476 RESID 71 (G): CA 44.684 44.684 45.224 -0.540 RESID 71 (G): H 7.893 7.893 7.610 0.283 RESID 72 (P): HA 4.691 4.691 4.305 0.386 RESID 72 (P): C 177.772 177.772 176.505 1.267 RESID 72 (P): CA 63.458 63.458 63.343 0.115 RESID 72 (P): CB 31.823 31.823 30.958 0.865 RESID 73 (E): N 117.421 117.421 124.494 -7.073 RESID 73 (E): HA 4.061 4.061 4.007 0.054 RESID 73 (E): C 177.236 177.236 177.325 -0.089 RESID 73 (E): CA 58.570 58.570 58.511 0.059 RESID 73 (E): CB 28.853 28.853 30.044 -1.191 RESID 73 (E): H 8.595 8.595 8.306 0.289 RESID 74 (K): N 116.846 116.846 117.334 -0.488 RESID 74 (K): HA 4.381 4.381 4.261 0.120 RESID 74 (K): C 175.662 175.662 175.385 0.277 RESID 74 (K): CA 55.263 55.263 56.482 -1.219 RESID 74 (K): CB 33.891 33.891 32.525 1.366 RESID 74 (K): H 7.493 7.493 8.018 -0.525 RESID 75 (V): N 118.056 118.056 118.831 -0.775 RESID 75 (V): HA 4.423 4.423 4.061 0.362 RESID 75 (V): CA 58.438 58.438 62.130 -3.692 RESID 75 (V): CB 33.763 33.763 31.328 2.435 RESID 75 (V): H 7.342 7.342 7.780 -0.438 RESID 76 (P): HA 4.585 4.585 4.532 0.053 RESID 76 (P): C 178.543 178.543 177.626 0.917 RESID 76 (P): CA 61.911 61.911 63.115 -1.204 RESID 76 (P): CB 32.035 32.035 32.366 -0.331 RESID 77 (V): N 119.825 119.825 126.415 -6.590 RESID 77 (V): HA 3.921 3.921 3.777 0.144 RESID 77 (V): CA 65.316 65.316 64.872 0.444 RESID 77 (V): CB 31.316 31.316 31.326 -0.010 RESID 77 (V): H 8.604 8.604 8.410 0.194 RESID 78 (T): N 109.390 109.390 112.769 -3.379 RESID 78 (T): HA 3.914 3.914 4.090 -0.176 RESID 78 (T): C 175.732 175.732 175.837 -0.105 RESID 78 (T): CA 62.803 62.803 65.362 -2.558 RESID 78 (T): CB 68.357 68.357 68.619 -0.262 RESID 78 (T): H 7.380 7.380 8.314 -0.934 RESID 79 (A): N 123.661 123.661 123.764 -0.103 RESID 79 (A): HA 4.001 4.001 4.306 -0.305 RESID 79 (A): C 179.527 179.527 179.864 -0.337 RESID 79 (A): CA 55.091 55.091 55.039 0.052 RESID 79 (A): CB 17.561 17.561 18.619 -1.058 RESID 79 (A): H 7.811 7.811 7.477 0.334 RESID 80 (F): N 114.258 114.258 118.782 -4.524 RESID 80 (F): HA 4.452 4.452 4.445 0.007 RESID 80 (F): C 178.586 178.586 177.851 0.735 RESID 80 (F): CA 61.656 61.656 59.787 1.869 RESID 80 (F): CB 37.694 37.694 38.606 -0.912 RESID 80 (F): H 7.306 7.306 9.105 -1.799 RESID 81 (S): N 116.865 116.865 116.400 0.465 RESID 81 (S): CA 61.824 61.824 62.037 -0.213 RESID 81 (S): H 7.733 7.733 8.058 -0.325 RESID 82 (Y): N 121.932 121.932 122.507 -0.575 RESID 82 (Y): HA 4.133 4.133 4.221 -0.088 RESID 82 (Y): C 177.701 177.701 177.688 0.013 RESID 82 (Y): CA 60.027 60.027 62.332 -2.305 RESID 82 (Y): CB 34.104 34.104 38.078 -3.974 RESID 82 (Y): H 8.151 8.151 7.446 0.705 RESID 83 (W): N 120.817 120.817 120.339 0.478 RESID 83 (W): HA 4.436 4.436 4.355 0.081 RESID 83 (W): CA 63.975 63.975 61.325 2.650 RESID 83 (W): CB 28.557 28.557 29.301 -0.744 RESID 83 (W): H 8.645 8.645 8.179 0.466 RESID 84 (N): HA 4.230 4.230 3.861 0.369 RESID 84 (N): C 176.140 176.140 177.607 -1.467 RESID 84 (N): CA 56.683 56.683 55.958 0.725 RESID 84 (N): CB 39.116 39.116 37.632 1.484 RESID 85 (L): N 121.884 121.884 121.885 -0.001 RESID 85 (L): HA 4.054 4.054 4.107 -0.053 RESID 85 (L): C 178.369 178.369 178.366 0.003 RESID 85 (L): CA 58.228 58.228 57.734 0.494 RESID 85 (L): CB 41.576 41.576 41.878 -0.302 RESID 85 (L): H 7.751 7.751 7.708 0.043 RESID 86 (I): N 116.825 116.825 119.142 -2.317 RESID 86 (I): HA 3.462 3.462 3.654 -0.192 RESID 86 (I): C 176.809 176.809 178.050 -1.241 RESID 86 (I): CA 61.345 61.345 65.430 -4.085 RESID 86 (I): CB 34.099 34.099 37.734 -3.635 RESID 86 (I): H 7.952 7.952 8.599 -0.647 RESID 87 (K): N 121.846 121.846 120.200 1.646 RESID 87 (K): HA 3.231 3.231 3.875 -0.644 RESID 87 (K): C 177.221 177.221 178.336 -1.115 RESID 87 (K): CA 60.033 60.033 59.754 0.279 RESID 87 (K): CB 31.005 31.005 31.784 -0.779 RESID 87 (K): H 7.876 7.876 7.870 0.006 RESID 88 (E): N 116.331 116.331 119.038 -2.707 RESID 88 (E): HA 3.861 3.861 4.128 -0.267 RESID 88 (E): C 178.810 178.810 178.810 0.000 RESID 88 (E): CA 58.949 58.949 58.210 0.739 RESID 88 (E): CB 29.221 29.221 28.887 0.334 RESID 88 (E): H 7.679 7.679 7.527 0.152 RESID 89 (L): N 118.090 118.090 121.387 -3.297 RESID 89 (L): HA 3.909 3.909 4.063 -0.154 RESID 89 (L): CA 57.688 57.688 57.974 -0.286 RESID 89 (L): CB 41.436 41.436 41.427 0.009 RESID 89 (L): H 7.441 7.441 8.237 -0.796 RESID 90 (I): HA 3.344 3.344 3.779 -0.435 RESID 90 (I): CA 65.082 65.082 64.393 0.689 RESID 90 (I): CB 37.556 37.556 37.851 -0.295 RESID 91 (D): HA 3.894 3.894 4.513 -0.619 RESID 91 (D): CA 57.678 57.678 55.150 2.528 RESID 91 (D): CB 40.546 40.546 40.689 -0.143 RESID 92 (K): N 119.422 119.422 120.688 -1.266 RESID 92 (K): CA 54.600 54.600 56.453 -1.853 RESID 92 (K): CB 32.014 32.014 33.306 -1.292 RESID 92 (K): H 7.903 7.903 7.431 0.472 RESID 93 (K): HA 4.541 4.541 4.205 0.336 RESID 93 (K): CA 55.202 55.202 58.158 -2.956 RESID 93 (K): CB 31.758 31.758 32.285 -0.527 RESID 94 (E): N 115.922 115.922 119.499 -3.577 RESID 94 (E): HA 4.283 4.283 4.332 -0.049 RESID 94 (E): C 175.613 175.613 175.370 0.243 RESID 94 (E): CA 56.296 56.296 55.445 0.851 RESID 94 (E): CB 29.415 29.415 28.213 1.202 RESID 94 (E): H 8.140 8.140 8.303 -0.163 RESID 95 (V): N 121.304 121.304 116.115 5.189 RESID 95 (V): HA 3.773 3.773 4.300 -0.527 RESID 95 (V): CA 62.257 62.257 60.450 1.807 RESID 95 (V): CB 32.047 32.047 33.404 -1.357 RESID 95 (V): H 8.003 8.003 7.533 0.470 RESID 96 (N): H 7.518 7.518 8.393 -0.875 RESID 97 (P): HA 4.319 4.319 4.123 0.196 RESID 97 (P): C 179.088 179.088 177.853 1.235 RESID 97 (P): CA 64.963 64.963 65.343 -0.380 RESID 97 (P): CB 32.035 32.035 31.651 0.384 RESID 98 (Q): N 117.793 117.793 117.192 0.601 RESID 98 (Q): HA 3.952 3.952 4.293 -0.341 RESID 98 (Q): C 179.272 179.272 178.266 1.006 RESID 98 (Q): CA 55.691 55.691 58.656 -2.965 RESID 98 (Q): CB 28.378 28.378 27.809 0.569 RESID 98 (Q): H 8.351 8.351 8.667 -0.316 RESID 99 (V): N 121.247 121.247 119.946 1.301 RESID 99 (V): HA 3.440 3.440 3.828 -0.388 RESID 99 (V): CA 67.776 67.776 65.518 2.258 RESID 99 (V): CB 31.574 31.574 31.753 -0.179 RESID 99 (V): H 7.901 7.901 8.211 -0.310 RESID 101 (A): HA 4.218 4.218 4.081 0.137 RESID 101 (A): C 179.599 179.599 179.299 0.300 RESID 101 (A): CA 54.685 54.685 54.953 -0.268 RESID 101 (A): CB 17.562 17.562 17.827 -0.265 RESID 102 (A): N 119.533 119.533 121.252 -1.719 RESID 102 (A): HA 4.005 4.005 4.314 -0.309 RESID 102 (A): C 180.970 180.970 179.315 1.655 RESID 102 (A): CA 55.013 55.013 54.277 0.736 RESID 102 (A): CB 17.422 17.422 18.286 -0.864 RESID 102 (A): H 7.559 7.559 7.659 -0.100 RESID 103 (V): N 122.669 122.669 118.068 4.601 RESID 103 (V): HA 4.087 4.087 3.676 0.411 RESID 103 (V): C 175.666 175.666 176.807 -1.141 RESID 103 (V): CA 61.850 61.850 64.992 -3.142 RESID 103 (V): CB 32.576 32.576 30.855 1.721 RESID 103 (V): H 8.851 8.851 8.033 0.818 RESID 104 (A): N 128.048 128.048 120.267 7.781 RESID 104 (A): HA 4.288 4.288 4.007 0.281 RESID 104 (A): C 177.344 177.344 177.693 -0.349 RESID 104 (A): CA 52.194 52.194 53.690 -1.496 RESID 104 (A): CB 19.021 19.021 19.384 -0.363 RESID 104 (A): H 8.374 8.374 7.765 0.609 RESID 105 (Q): N 120.285 120.285 115.923 4.362 RESID 105 (Q): HA 4.281 4.281 3.644 0.637 RESID 105 (Q): CA 55.656 55.656 57.352 -1.696 RESID 105 (Q): CB 32.581 32.581 27.198 5.383 RESID 105 (Q): H 8.374 8.374 7.770 0.604 RESID 106 (T): HA 4.293 4.293 4.284 0.009 RESID 106 (T): C 174.384 174.384 174.066 0.318 RESID 106 (T): CA 61.663 61.663 63.611 -1.948 RESID 106 (T): CB 69.458 69.458 69.190 0.268 RESID 107 (E): N 122.744 122.744 123.300 -0.556 RESID 107 (E): HA 4.241 4.241 4.498 -0.257 RESID 107 (E): C 176.331 176.331 175.717 0.614 RESID 107 (E): CA 56.621 56.621 55.166 1.455 RESID 107 (E): CB 30.004 30.004 31.940 -1.936 RESID 107 (E): H 8.415 8.415 8.318 0.097 RESID 108 (E): N 121.993 121.993 121.333 0.660 RESID 108 (E): HA 4.184 4.184 4.720 -0.536 RESID 108 (E): C 176.404 176.404 177.405 -1.001 RESID 108 (E): CA 56.721 56.721 55.198 1.523 RESID 108 (E): CB 29.770 29.770 30.440 -0.670 RESID 108 (E): H 8.334 8.334 8.733 -0.399 RESID 109 (I): N 122.204 122.204 121.986 0.218 RESID 109 (I): HA 4.052 4.052 3.788 0.265 RESID 109 (I): C 176.261 176.261 176.945 -0.684 RESID 109 (I): CA 61.245 61.245 63.455 -2.210 RESID 109 (I): CB 38.157 38.157 37.716 0.441 RESID 109 (I): H 8.068 8.068 8.978 -0.910 RESID 110 (L): N 125.608 125.608 121.230 4.378 RESID 110 (L): HA 4.295 4.295 3.945 0.350 RESID 110 (L): C 177.275 177.275 178.877 -1.602 RESID 110 (L): CA 55.103 55.103 57.739 -2.636 RESID 110 (L): CB 41.929 41.929 41.468 0.461 RESID 110 (L): H 8.187 8.187 7.626 0.561 RESID 111 (K): N 122.154 122.154 119.240 2.914 RESID 111 (K): HA 4.278 4.278 4.157 0.121 RESID 111 (K): C 176.606 176.606 177.669 -1.063 RESID 111 (K): CA 56.125 56.125 58.876 -2.751 RESID 111 (K): CB 32.423 32.423 32.589 -0.166 RESID 111 (K): H 8.206 8.206 8.328 -0.122 RESID 112 (S): N 116.381 116.381 112.754 3.627 RESID 112 (S): HA 4.395 4.395 4.196 0.199 RESID 112 (S): C 175.168 175.168 176.703 -1.535 RESID 112 (S): CA 58.456 58.456 60.500 -2.044 RESID 112 (S): CB 63.495 63.495 63.464 0.031 RESID 112 (S): H 8.217 8.217 7.580 0.637 RESID 113 (N): N 119.799 119.799 120.185 -0.386 RESID 113 (N): HA 4.699 4.699 4.601 0.098 RESID 113 (N): C 175.552 175.552 175.613 -0.061 RESID 113 (N): CA 53.592 53.592 54.951 -1.359 RESID 113 (N): CB 38.772 38.772 39.381 -0.609 RESID 113 (N): H 7.950 7.950 7.781 0.169 RESID 114 (S): N 115.430 115.430 112.078 3.352 RESID 114 (S): HA 4.382 4.382 4.648 -0.266 RESID 114 (S): C 174.558 174.558 173.197 1.361 RESID 114 (S): CA 58.919 58.919 58.259 0.660 RESID 114 (S): CB 63.494 63.494 64.015 -0.521 RESID 114 (S): H 7.970 7.970 7.971 -0.001 RESID 115 (Q): N 121.973 121.973 127.549 -5.576 RESID 115 (Q): HA 4.347 4.347 4.268 0.079 RESID 115 (Q): C 176.246 176.246 176.397 -0.151 RESID 115 (Q): CA 56.036 56.036 56.708 -0.672 RESID 115 (Q): CB 29.196 29.196 28.081 1.115 RESID 115 (Q): H 8.382 8.382 8.711 -0.329 RESID 116 (T): N 114.701 114.701 115.641 -0.940 RESID 116 (T): HA 4.238 4.238 3.954 0.284 RESID 116 (T): C 174.276 174.276 176.582 -2.306 RESID 116 (T): CA 62.221 62.221 67.007 -4.786 RESID 116 (T): CB 69.405 69.405 68.442 0.963 RESID 116 (T): H 8.070 8.070 8.037 0.033 RESID 117 (D): N 122.566 122.566 122.283 0.283 RESID 117 (D): HA 4.575 4.575 4.433 0.142 RESID 117 (D): C 176.241 176.241 176.623 -0.382 RESID 117 (D): CA 54.286 54.286 56.991 -2.705 RESID 117 (D): CB 40.609 40.609 40.560 0.049 RESID 117 (D): H 8.288 8.288 8.223 0.066 RESID 118 (L): N 122.118 122.118 118.997 3.121 RESID 118 (L): HA 4.163 4.163 4.446 -0.283 RESID 118 (L): C 177.637 177.637 175.728 1.909 RESID 118 (L): CA 55.475 55.475 53.804 1.671 RESID 118 (L): CB 41.964 41.964 42.025 -0.061 RESID 118 (L): H 8.088 8.088 7.618 0.470 RESID 119 (E): N 119.527 119.527 120.734 -1.207 RESID 119 (E): HA 4.086 4.086 3.946 0.140 RESID 119 (E): C 176.265 176.265 175.049 1.216 RESID 119 (E): CA 56.569 56.569 57.365 -0.796 RESID 119 (E): CB 29.486 29.486 29.885 -0.399 RESID 119 (E): H 8.134 8.134 7.082 1.052 RESID 120 (H): N 118.076 118.076 124.691 -6.615 RESID 120 (H): HA 4.485 4.485 4.801 -0.316 RESID 120 (H): CA 55.422 55.422 55.054 0.368 RESID 120 (H): CB 28.628 28.628 31.392 -2.764 RESID 120 (H): H 8.134 8.134 8.322 -0.188 RESID 121 (H): N 119.323 119.323 121.291 -1.968 RESID 121 (H): HA 4.242 4.242 4.763 -0.521 RESID 121 (H): CA 56.732 56.732 55.133 1.599 RESID 121 (H): H 8.372 8.372 8.765 -0.393 RESID 122 (H): N 126.032 126.032 120.463 5.569 RESID 122 (H): CA 57.036 57.036 58.712 -1.676 RESID 122 (H): CB 29.923 29.923 30.422 -0.499 RESID 122 (H): H 7.900 7.900 8.651 -0.751 RESID 123 (H): N 121.012 121.012 117.606 3.406 RESID 123 (H): HA 4.595 4.595 4.598 -0.003 RESID 123 (H): CA 55.372 55.372 55.122 0.250 RESID 123 (H): CB 29.165 29.165 30.168 -1.003 RESID 123 (H): H 8.595 8.595 8.001 0.594 RESID 124 (H): N 120.343 120.343 122.813 -2.470 RESID 124 (H): CA 57.380 57.380 54.918 2.462 RESID 124 (H): CB 35.491 35.491 30.712 4.779 RESID 124 (H): H 8.558 8.558 8.248 0.310 N HA C CA CB H RESID 4 (E): -0.431 ----- -3.218 0.733 0.147 -0.299 RESID 5 (L): -6.487 -0.223 0.438 -0.100 -0.980 0.673 RESID 6 (S): -3.830 0.095 1.623 -1.155 0.831 -0.138 RESID 7 (Q): -3.740 0.002 ----- -0.477 ----- 0.231 RESID 8 (H): ----- ----- 0.943 ----- ----- ----- RESID 9 (E): 1.887 -0.058 -0.836 -1.340 -0.505 -0.172 RESID 10 (R): -0.145 0.082 0.050 -0.497 -1.207 1.371 RESID 11 (Y): 0.320 0.089 -0.964 -0.703 -0.222 -1.048 RESID 12 (V): 0.601 -0.434 -0.719 0.875 -0.739 0.679 RESID 13 (E): 1.602 0.243 -3.548 -3.018 -1.166 0.764 RESID 14 (Q): -0.752 -0.382 ----- -3.896 1.204 -1.154 RESID 15 (L): ----- 0.138 ----- 0.877 -0.042 ----- RESID 16 (K): ----- -0.088 -1.336 0.959 0.180 ----- RESID 17 (Q): -1.507 -0.082 ----- -0.314 -0.687 0.370 RESID 18 (A): ----- -0.193 -0.445 0.097 -0.467 ----- RESID 19 (L): -0.382 -0.128 -3.350 1.151 -0.915 0.757 RESID 20 (K): -2.296 ----- -0.768 1.038 ----- 0.778 RESID 21 (T): 4.985 -0.048 -0.432 0.802 -0.187 0.341 RESID 22 (R): -1.838 0.182 -0.341 -1.124 0.736 -0.449 RESID 23 (G): 2.434 ----- -0.039 0.666 ----- 0.153 RESID 24 (V): -0.491 -0.132 0.931 1.194 -1.108 0.244 RESID 25 (K): 4.234 -0.142 0.563 0.454 -1.723 0.327 RESID 26 (V): -0.114 -0.168 -1.281 0.335 1.041 -0.667 RESID 27 (K): 1.136 -0.367 ----- 0.641 -1.686 0.611 RESID 28 (Y): ----- ----- ----- -5.272 0.142 ----- RESID 29 (A): 0.306 -0.343 0.577 0.343 0.560 -0.083 RESID 30 (D): -2.123 -0.014 0.043 -0.559 -0.661 -1.545 RESID 31 (L): 2.848 -0.720 ----- -1.298 -1.268 -0.044 RESID 32 (L): ----- -0.332 -0.288 0.051 -0.539 ----- RESID 33 (K): -0.774 0.103 1.507 0.067 -0.886 -0.737 RESID 34 (F): 2.172 ----- ----- -1.206 ----- -0.908 RESID 35 (F): ----- -0.202 -0.786 -0.161 -1.818 ----- RESID 36 (D): 0.007 ----- -1.924 0.839 -0.794 0.410 RESID 37 (F): 3.271 ----- 1.409 0.757 -0.099 -0.374 RESID 38 (V): 7.818 -0.508 -1.539 1.520 -0.847 0.625 RESID 39 (K): -0.609 -0.440 -1.887 0.142 -0.538 -0.325 RESID 40 (D): -1.497 -0.214 ----- 0.013 -0.070 0.244 RESID 41 (T): 2.292 ----- -0.513 ----- ----- -0.386 RESID 42 (C): -3.156 ----- ----- -2.905 2.437 -1.332 RESID 43 (P): ----- -0.456 -0.939 0.826 -1.420 ----- RESID 44 (W): -4.820 -0.439 0.856 3.751 -0.872 -1.492 RESID 45 (F): 4.489 -0.125 ----- 5.447 -2.411 -0.268 RESID 46 (P): ----- -0.091 -0.220 0.721 -1.094 ----- RESID 47 (Q): -3.632 0.201 0.719 0.299 0.870 -1.089 RESID 48 (E): 0.969 -0.180 2.327 2.198 -1.867 0.574 RESID 49 (G): -3.120 ----- -2.765 1.679 ----- -0.298 RESID 50 (T): -0.202 -0.353 ----- 2.536 -1.229 -0.061 RESID 51 (I): ----- -0.446 -2.326 -1.783 -3.736 ----- RESID 52 (D): -3.903 -0.277 0.404 -1.649 0.146 -1.814 RESID 53 (I): -2.602 -0.252 -0.176 -0.578 -1.541 0.084 RESID 54 (K): 2.911 0.036 1.518 0.300 -0.111 -0.335 RESID 55 (R): 0.510 0.424 0.927 0.346 7.515 0.697 RESID 56 (W): 0.538 0.838 2.740 0.576 1.103 0.645 RESID 57 (R): 3.515 0.997 -0.614 0.825 -0.007 1.945 RESID 58 (R): 1.363 0.282 0.847 0.227 -0.244 0.267 RESID 59 (V): 3.105 -0.134 -0.746 0.170 -0.831 0.429 RESID 60 (G): -0.191 ----- 0.234 -1.136 ----- -0.581 RESID 61 (D): 0.659 -0.233 -0.200 0.176 -0.642 -0.170 RESID 62 (C): 1.712 ----- 0.109 -0.821 -0.403 0.116 RESID 63 (F): 0.215 -0.063 -0.035 -4.825 -2.116 0.250 RESID 64 (Q): -0.615 0.097 -0.581 -0.165 -0.160 -0.363 RESID 65 (D): -0.598 0.183 ----- 0.257 0.434 0.213 RESID 66 (Y): ----- 0.306 0.222 -0.665 -0.423 ----- RESID 67 (Y): 2.547 0.125 1.253 0.288 0.248 0.588 RESID 68 (N): 2.303 -0.277 -1.349 -0.264 -1.063 0.520 RESID 69 (T): 2.168 -0.310 -1.507 0.133 0.751 0.168 RESID 70 (F): -2.726 0.324 0.488 0.765 1.748 0.652 RESID 71 (G): 2.476 ----- ----- -0.540 ----- 0.283 RESID 72 (P): ----- 0.386 1.267 0.115 0.865 ----- RESID 73 (E): -7.073 0.054 -0.089 0.059 -1.191 0.289 RESID 74 (K): -0.488 0.120 0.277 -1.219 1.366 -0.525 RESID 75 (V): -0.775 0.362 ----- -3.692 2.435 -0.438 RESID 76 (P): ----- 0.053 0.917 -1.204 -0.331 ----- RESID 77 (V): -6.590 0.144 ----- 0.444 -0.010 0.194 RESID 78 (T): -3.379 -0.176 -0.105 -2.558 -0.262 -0.934 RESID 79 (A): -0.103 -0.305 -0.337 0.052 -1.058 0.334 RESID 80 (F): -4.524 0.007 0.735 1.869 -0.912 -1.799 RESID 81 (S): 0.465 ----- ----- -0.213 ----- -0.325 RESID 82 (Y): -0.575 -0.088 0.013 -2.305 -3.974 0.705 RESID 83 (W): 0.478 0.081 ----- 2.650 -0.744 0.466 RESID 84 (N): ----- 0.369 -1.467 0.725 1.484 ----- RESID 85 (L): -0.001 -0.053 0.003 0.494 -0.302 0.043 RESID 86 (I): -2.317 -0.192 -1.241 -4.085 -3.635 -0.647 RESID 87 (K): 1.646 -0.644 -1.115 0.279 -0.779 0.006 RESID 88 (E): -2.707 -0.267 0.000 0.739 0.334 0.152 RESID 89 (L): -3.297 -0.154 ----- -0.286 0.009 -0.796 RESID 90 (I): ----- -0.435 ----- 0.689 -0.295 ----- RESID 91 (D): ----- -0.619 ----- 2.528 -0.143 ----- RESID 92 (K): -1.266 ----- ----- -1.853 -1.292 0.472 RESID 93 (K): ----- 0.336 ----- -2.956 -0.527 ----- RESID 94 (E): -3.577 -0.049 0.243 0.851 1.202 -0.163 RESID 95 (V): 5.189 -0.527 ----- 1.807 -1.357 0.470 RESID 96 (N): ----- ----- ----- ----- ----- -0.875 RESID 97 (P): ----- 0.196 1.235 -0.380 0.384 ----- RESID 98 (Q): 0.601 -0.341 1.006 -2.965 0.569 -0.316 RESID 99 (V): 1.301 -0.388 ----- 2.258 -0.179 -0.310 RESID 101 (A): ----- 0.137 0.300 -0.268 -0.265 ----- RESID 102 (A): -1.719 -0.309 1.655 0.736 -0.864 -0.100 RESID 103 (V): 4.601 0.411 -1.141 -3.142 1.721 0.818 RESID 104 (A): 7.781 0.281 -0.349 -1.496 -0.363 0.609 RESID 105 (Q): 4.362 0.637 ----- -1.696 5.383 0.604 RESID 106 (T): ----- 0.009 0.318 -1.948 0.268 ----- RESID 107 (E): -0.556 -0.257 0.614 1.455 -1.936 0.097 RESID 108 (E): 0.660 -0.536 -1.001 1.523 -0.670 -0.399 RESID 109 (I): 0.218 0.265 -0.684 -2.210 0.441 -0.910 RESID 110 (L): 4.378 0.350 -1.602 -2.636 0.461 0.561 RESID 111 (K): 2.914 0.121 -1.063 -2.751 -0.166 -0.122 RESID 112 (S): 3.627 0.199 -1.535 -2.044 0.031 0.637 RESID 113 (N): -0.386 0.098 -0.061 -1.359 -0.609 0.169 RESID 114 (S): 3.352 -0.266 1.361 0.660 -0.521 -0.001 RESID 115 (Q): -5.576 0.079 -0.151 -0.672 1.115 -0.329 RESID 116 (T): -0.940 0.284 -2.306 -4.786 0.963 0.033 RESID 117 (D): 0.283 0.142 -0.382 -2.705 0.049 0.066 RESID 118 (L): 3.121 -0.283 1.909 1.671 -0.061 0.470 RESID 119 (E): -1.207 0.140 1.216 -0.796 -0.399 1.052 RESID 120 (H): -6.615 -0.316 ----- 0.368 -2.764 -0.188 RESID 121 (H): -1.968 -0.521 ----- 1.599 ----- -0.393 RESID 122 (H): 5.569 ----- ----- -1.676 -0.499 -0.751 RESID 123 (H): 3.406 -0.003 ----- 0.250 -1.003 0.594 RESID 124 (H): -2.470 ----- ----- 2.462 4.779 0.310 DATA CS_STAT_INFO N RMS: 3.002 ppm Count: 100 Average Difference: -0.109 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 107 Average Difference: 0.048 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 89 Average Difference: 0.175 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.762 ppm Count: 118 Average Difference: 0.237 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 108 Average Difference: 0.208 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 101 Average Difference: 0.005 +/- 0.662 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.591 1.637 RESID 3 (Q): HA 3.896 3.896 4.171 -0.275 RESID 3 (Q): C 178.672 178.672 177.838 0.834 RESID 3 (Q): CA 58.794 58.794 58.157 0.637 RESID 3 (Q): H 9.310 9.310 8.506 0.804 RESID 4 (E): N 119.529 119.529 119.628 -0.099 RESID 4 (E): C 175.504 175.504 178.735 -3.231 RESID 4 (E): CA 59.561 59.561 58.642 0.918 RESID 4 (E): CB 28.876 28.876 28.954 -0.078 RESID 4 (E): H 8.489 8.489 8.817 -0.328 RESID 5 (L): N 114.832 114.832 121.813 -6.981 RESID 5 (L): HA 3.716 3.716 3.973 -0.257 RESID 5 (L): C 178.276 178.276 177.873 0.403 RESID 5 (L): CA 57.813 57.813 57.939 -0.126 RESID 5 (L): CB 40.844 40.844 41.817 -0.973 RESID 5 (L): H 8.210 8.210 7.785 0.425 RESID 6 (S): N 109.726 109.726 113.955 -4.229 RESID 6 (S): HA 4.127 4.127 4.047 0.080 RESID 6 (S): C 178.508 178.508 177.104 1.404 RESID 6 (S): CA 60.401 60.401 61.635 -1.234 RESID 6 (S): CB 63.535 63.535 62.253 1.282 RESID 6 (S): H 8.247 8.247 8.021 0.226 RESID 7 (Q): N 117.203 117.203 121.298 -4.095 RESID 7 (Q): HA 4.026 4.026 4.106 -0.080 RESID 7 (Q): CA 58.474 58.474 58.296 0.178 RESID 7 (Q): H 8.719 8.719 8.691 0.028 RESID 8 (H): C 178.622 178.622 177.636 0.986 RESID 9 (E): N 120.357 120.357 118.816 1.541 RESID 9 (E): HA 3.969 3.969 3.936 0.033 RESID 9 (E): C 178.408 178.408 179.233 -0.825 RESID 9 (E): CA 58.244 58.244 59.693 -1.449 RESID 9 (E): CB 29.013 29.013 29.475 -0.462 RESID 9 (E): H 7.701 7.701 7.928 -0.227 RESID 10 (R): N 118.791 118.791 118.899 -0.108 RESID 10 (R): HA 4.124 4.124 4.042 0.082 RESID 10 (R): C 178.599 178.599 178.531 0.068 RESID 10 (R): CA 58.633 58.633 59.163 -0.530 RESID 10 (R): CB 29.005 29.005 30.281 -1.276 RESID 10 (R): H 8.910 8.910 7.668 1.242 RESID 11 (Y): N 121.239 121.239 120.226 1.013 RESID 11 (Y): HA 4.186 4.186 4.110 0.076 RESID 11 (Y): C 176.644 176.644 177.610 -0.966 RESID 11 (Y): CA 61.311 61.311 61.775 -0.464 RESID 11 (Y): CB 37.956 37.956 38.291 -0.335 RESID 11 (Y): H 7.562 7.562 8.638 -1.076 RESID 12 (V): N 119.249 119.249 118.761 0.488 RESID 12 (V): HA 3.119 3.119 3.631 -0.512 RESID 12 (V): C 177.275 177.275 177.759 -0.484 RESID 12 (V): CA 66.925 66.925 65.780 1.145 RESID 12 (V): CB 30.981 30.981 31.831 -0.850 RESID 12 (V): H 8.087 8.087 7.356 0.731 RESID 13 (E): N 119.569 119.569 117.889 1.680 RESID 13 (E): HA 4.213 4.213 3.984 0.229 RESID 13 (E): C 175.207 175.207 178.810 -3.603 RESID 13 (E): CA 55.971 55.971 58.843 -2.872 RESID 13 (E): CB 28.439 28.439 29.538 -1.099 RESID 13 (E): H 8.312 8.312 7.572 0.740 RESID 14 (Q): N 119.375 119.375 120.093 -0.718 RESID 14 (Q): HA 3.657 3.657 4.072 -0.415 RESID 14 (Q): CA 54.294 54.294 58.172 -3.878 RESID 14 (Q): CB 29.681 29.681 28.556 1.125 RESID 14 (Q): H 7.690 7.690 8.752 -1.062 RESID 15 (L): HA 3.865 3.865 3.776 0.089 RESID 15 (L): CA 58.177 58.177 57.330 0.848 RESID 15 (L): CB 40.693 40.693 41.017 -0.323 RESID 16 (K): HA 3.737 3.737 3.911 -0.174 RESID 16 (K): C 177.817 177.817 179.370 -1.553 RESID 16 (K): CA 60.352 60.352 59.507 0.845 RESID 16 (K): CB 32.106 32.106 32.051 0.055 RESID 17 (Q): N 117.498 117.498 118.819 -1.321 RESID 17 (Q): HA 3.864 3.864 4.027 -0.163 RESID 17 (Q): CA 58.307 58.307 58.421 -0.114 RESID 17 (Q): CB 27.788 27.788 28.642 -0.854 RESID 17 (Q): H 7.862 7.862 7.444 0.418 RESID 18 (A): HA 3.793 3.793 4.010 -0.217 RESID 18 (A): C 179.147 179.147 179.339 -0.192 RESID 18 (A): CA 54.792 54.792 54.666 0.126 RESID 18 (A): CB 17.693 17.693 18.176 -0.483 RESID 19 (L): N 117.278 117.278 117.756 -0.478 RESID 19 (L): HA 3.784 3.784 3.909 -0.125 RESID 19 (L): C 174.935 174.935 179.095 -4.160 RESID 19 (L): CA 57.731 57.731 56.696 1.035 RESID 19 (L): CB 40.703 40.703 41.776 -1.073 RESID 19 (L): H 8.168 8.168 7.392 0.776 RESID 20 (K): N 118.025 118.025 120.167 -2.142 RESID 20 (K): C 177.982 177.982 179.422 -1.440 RESID 20 (K): CA 60.439 60.439 59.528 0.911 RESID 20 (K): H 8.345 8.345 7.659 0.686 RESID 21 (T): N 116.345 116.345 113.833 2.512 RESID 21 (T): HA 4.126 4.126 4.057 0.069 RESID 21 (T): C 175.469 175.469 176.149 -0.680 RESID 21 (T): CA 64.643 64.643 64.757 -0.115 RESID 21 (T): CB 68.652 68.652 68.700 -0.048 RESID 21 (T): H 7.896 7.896 7.737 0.159 RESID 22 (R): N 118.792 118.792 119.123 -0.331 RESID 22 (R): HA 4.375 4.375 4.178 0.197 RESID 22 (R): C 176.364 176.364 177.023 -0.659 RESID 22 (R): CA 54.157 54.157 55.690 -1.533 RESID 22 (R): CB 29.453 29.453 29.985 -0.532 RESID 22 (R): H 7.317 7.317 7.906 -0.589 RESID 23 (G): N 108.428 108.428 106.247 2.181 RESID 23 (G): C 174.154 174.154 173.868 0.286 RESID 23 (G): CA 45.953 45.953 44.919 1.034 RESID 23 (G): H 7.881 7.881 8.067 -0.186 RESID 24 (V): N 117.319 117.319 119.720 -2.401 RESID 24 (V): HA 4.036 4.036 4.377 -0.341 RESID 24 (V): C 175.601 175.601 175.495 0.106 RESID 24 (V): CA 61.635 61.635 60.472 1.163 RESID 24 (V): CB 32.589 32.589 33.953 -1.364 RESID 24 (V): H 7.431 7.431 7.424 0.007 RESID 25 (K): N 127.424 127.424 122.965 4.459 RESID 25 (K): HA 4.336 4.336 4.742 -0.406 RESID 25 (K): C 175.550 175.550 174.860 0.690 RESID 25 (K): CA 55.811 55.811 55.475 0.336 RESID 25 (K): CB 32.269 32.269 33.928 -1.659 RESID 25 (K): H 8.665 8.665 8.355 0.310 RESID 26 (V): N 120.764 120.764 119.489 1.275 RESID 26 (V): HA 4.140 4.140 4.502 -0.362 RESID 26 (V): C 174.206 174.206 174.967 -0.761 RESID 26 (V): CA 60.316 60.316 60.021 0.295 RESID 26 (V): CB 33.920 33.920 33.526 0.394 RESID 26 (V): H 7.545 7.545 8.294 -0.749 RESID 27 (K): N 125.707 125.707 125.013 0.694 RESID 27 (K): HA 4.115 4.115 4.505 -0.390 RESID 27 (K): CA 55.211 55.211 54.218 0.994 RESID 27 (K): CB 31.930 31.930 35.686 -3.756 RESID 27 (K): H 8.608 8.608 7.917 0.691 RESID 28 (Y): CA 56.418 56.418 61.678 -5.260 RESID 28 (Y): CB 37.036 37.036 37.404 -0.368 RESID 29 (A): N 120.712 120.712 121.286 -0.574 RESID 29 (A): HA 3.712 3.712 4.053 -0.341 RESID 29 (A): C 180.210 180.210 179.682 0.528 RESID 29 (A): CA 54.911 54.911 54.697 0.214 RESID 29 (A): CB 18.034 18.034 17.519 0.515 RESID 29 (A): H 8.326 8.326 8.489 -0.163 RESID 30 (D): N 117.166 117.166 119.714 -2.548 RESID 30 (D): HA 4.379 4.379 4.437 -0.058 RESID 30 (D): C 178.427 178.427 178.664 -0.237 RESID 30 (D): CA 56.459 56.459 57.496 -1.037 RESID 30 (D): CB 39.962 39.962 40.237 -0.275 RESID 30 (D): H 6.913 6.913 8.642 -1.729 RESID 31 (L): N 123.105 123.105 120.125 2.980 RESID 31 (L): HA 3.491 3.491 4.290 -0.799 RESID 31 (L): CA 56.841 56.841 58.183 -1.342 RESID 31 (L): CB 40.888 40.888 42.097 -1.209 RESID 31 (L): H 7.543 7.543 7.680 -0.137 RESID 32 (L): HA 3.611 3.611 3.961 -0.350 RESID 32 (L): C 179.120 179.120 179.462 -0.342 RESID 32 (L): CA 58.103 58.103 58.157 -0.054 RESID 32 (L): CB 40.594 40.594 41.247 -0.653 RESID 33 (K): N 118.074 118.074 119.297 -1.223 RESID 33 (K): HA 4.202 4.202 4.210 -0.008 RESID 33 (K): C 180.044 180.044 179.096 0.948 RESID 33 (K): CA 59.081 59.081 59.174 -0.093 RESID 33 (K): CB 31.735 31.735 32.884 -1.149 RESID 33 (K): H 7.189 7.189 8.095 -0.906 RESID 34 (F): N 122.977 122.977 120.948 2.029 RESID 34 (F): CA 60.402 60.402 61.816 -1.414 RESID 34 (F): H 7.768 7.768 8.936 -1.168 RESID 35 (F): HA 3.800 3.800 4.029 -0.229 RESID 35 (F): C 176.355 176.355 177.258 -0.903 RESID 35 (F): CA 61.813 61.813 62.229 -0.416 RESID 35 (F): CB 37.164 37.164 39.178 -2.014 RESID 36 (D): N 119.969 119.969 119.630 0.339 RESID 36 (D): C 177.087 177.087 178.691 -1.604 RESID 36 (D): CA 58.278 58.278 56.488 1.790 RESID 36 (D): CB 39.578 39.578 40.789 -1.211 RESID 36 (D): H 8.338 8.338 7.934 0.404 RESID 37 (F): N 122.901 122.901 120.945 1.956 RESID 37 (F): C 178.788 178.788 176.988 1.800 RESID 37 (F): CA 61.416 61.416 60.233 1.183 RESID 37 (F): CB 38.369 38.369 39.015 -0.646 RESID 37 (F): H 7.860 7.860 8.338 -0.478 RESID 38 (V): N 122.329 122.329 114.095 8.234 RESID 38 (V): HA 3.100 3.100 3.075 0.025 RESID 38 (V): C 176.147 176.147 177.371 -1.224 RESID 38 (V): CA 67.153 67.153 64.868 2.285 RESID 38 (V): CB 30.625 30.625 31.322 -0.697 RESID 38 (V): H 8.451 8.451 7.672 0.779 RESID 39 (K): N 118.837 118.837 119.698 -0.861 RESID 39 (K): HA 3.473 3.473 3.723 -0.250 RESID 39 (K): C 176.361 176.361 177.757 -1.396 RESID 39 (K): CA 59.519 59.519 59.005 0.514 RESID 39 (K): CB 31.628 31.628 31.950 -0.322 RESID 39 (K): H 7.581 7.581 7.574 0.007 RESID 40 (D): N 116.210 116.210 117.755 -1.545 RESID 40 (D): HA 4.261 4.261 4.401 -0.140 RESID 40 (D): CA 56.580 56.580 56.689 -0.109 RESID 40 (D): CB 40.977 40.977 40.860 0.117 RESID 40 (D): H 8.052 8.052 7.742 0.310 RESID 41 (T): N 109.215 109.215 108.678 0.537 RESID 41 (T): C 174.559 174.559 174.696 -0.137 RESID 41 (T): H 7.232 7.232 7.701 -0.469 RESID 42 (C): N 117.927 117.927 120.834 -2.907 RESID 42 (C): CA 55.865 55.865 58.706 -2.841 RESID 42 (C): CB 28.500 28.500 25.158 3.342 RESID 42 (C): H 7.197 7.197 8.420 -1.223 RESID 43 (P): HA 3.987 3.987 3.817 0.170 RESID 43 (P): C 176.688 176.688 176.486 0.202 RESID 43 (P): CA 65.206 65.206 64.644 0.562 RESID 43 (P): CB 30.767 30.767 31.376 -0.609 RESID 44 (W): N 113.805 113.805 115.876 -2.071 RESID 44 (W): HA 4.361 4.361 4.472 -0.111 RESID 44 (W): C 176.982 176.982 175.101 1.881 RESID 44 (W): CA 61.758 61.758 57.367 4.391 RESID 44 (W): CB 27.771 27.771 28.636 -0.865 RESID 44 (W): H 6.632 6.632 7.642 -1.010 RESID 45 (F): N 123.019 123.019 114.225 8.794 RESID 45 (F): HA 4.043 4.043 4.110 -0.067 RESID 45 (F): CA 62.990 62.990 57.650 5.340 RESID 45 (F): CB 35.109 35.109 36.153 -1.044 RESID 45 (F): H 7.302 7.302 6.987 0.315 RESID 46 (P): HA 4.015 4.015 4.059 -0.044 RESID 46 (P): C 176.462 176.462 176.953 -0.491 RESID 46 (P): CA 64.582 64.582 64.221 0.361 RESID 46 (P): CB 30.254 30.254 31.198 -0.944 RESID 47 (Q): N 114.404 114.404 117.431 -3.027 RESID 47 (Q): HA 3.941 3.941 4.082 -0.141 RESID 47 (Q): C 177.234 177.234 177.390 -0.156 RESID 47 (Q): CA 58.328 58.328 58.102 0.226 RESID 47 (Q): CB 28.471 28.471 28.088 0.383 RESID 47 (Q): H 6.544 6.544 8.214 -1.670 RESID 48 (E): N 117.356 117.356 115.824 1.532 RESID 48 (E): HA 4.085 4.085 4.342 -0.257 RESID 48 (E): C 179.130 179.130 177.222 1.908 RESID 48 (E): CA 58.215 58.215 56.164 2.051 RESID 48 (E): CB 29.247 29.247 30.564 -1.317 RESID 48 (E): H 7.710 7.710 7.821 -0.111 RESID 49 (G): N 105.456 105.456 110.332 -4.876 RESID 49 (G): C 171.006 171.006 173.159 -2.153 RESID 49 (G): CA 47.085 47.085 45.381 1.704 RESID 49 (G): H 7.296 7.296 7.831 -0.535 RESID 50 (T): N 114.015 114.015 113.531 0.484 RESID 50 (T): HA 4.248 4.248 4.788 -0.540 RESID 50 (T): CA 61.830 61.830 59.194 2.636 RESID 50 (T): CB 70.692 70.692 71.230 -0.538 RESID 50 (T): H 7.599 7.599 7.541 0.058 RESID 51 (I): HA 4.135 4.135 4.433 -0.298 RESID 51 (I): C 172.608 172.608 174.686 -2.078 RESID 51 (I): CA 59.075 59.075 60.504 -1.429 RESID 51 (I): CB 35.416 35.416 39.385 -3.969 RESID 52 (D): N 121.859 121.859 126.298 -4.439 RESID 52 (D): HA 4.625 4.625 4.925 -0.300 RESID 52 (D): C 175.770 175.770 175.511 0.259 RESID 52 (D): CA 51.634 51.634 53.266 -1.632 RESID 52 (D): CB 42.528 42.528 41.961 0.567 RESID 52 (D): H 7.176 7.176 9.294 -2.118 RESID 53 (I): N 119.549 119.549 122.345 -2.796 RESID 53 (I): HA 4.150 4.150 4.190 -0.040 RESID 53 (I): C 176.961 176.961 177.466 -0.505 RESID 53 (I): CA 61.899 61.899 62.672 -0.773 RESID 53 (I): CB 37.700 37.700 38.596 -0.895 RESID 53 (I): H 8.777 8.777 8.694 0.083 RESID 54 (K): N 123.515 123.515 120.823 2.692 RESID 54 (K): HA 4.116 4.116 4.318 -0.202 RESID 54 (K): C 180.448 180.448 178.757 1.691 RESID 54 (K): CA 59.934 59.934 59.795 0.139 RESID 54 (K): CB 31.875 31.875 32.058 -0.183 RESID 54 (K): H 8.106 8.106 8.371 -0.265 RESID 55 (R): N 120.371 120.371 120.320 0.051 RESID 55 (R): HA 4.422 4.422 4.058 0.364 RESID 55 (R): C 179.159 179.159 178.190 0.969 RESID 55 (R): CA 59.726 59.726 59.123 0.603 RESID 55 (R): CB 37.368 37.368 29.771 7.597 RESID 55 (R): H 9.183 9.183 8.640 0.543 RESID 56 (W): N 120.755 120.755 119.991 0.764 RESID 56 (W): HA 4.747 4.747 3.898 0.849 RESID 56 (W): C 179.954 179.954 176.927 3.027 RESID 56 (W): CA 60.105 60.105 59.813 0.291 RESID 56 (W): CB 29.997 29.997 29.045 0.952 RESID 56 (W): H 8.927 8.927 8.443 0.484 RESID 57 (R): N 122.194 122.194 118.586 3.608 RESID 57 (R): HA 4.406 4.406 3.547 0.859 RESID 57 (R): C 178.101 178.101 178.659 -0.558 RESID 57 (R): CA 60.198 60.198 59.344 0.854 RESID 57 (R): CB 29.585 29.585 29.608 -0.024 RESID 57 (R): H 9.220 9.220 7.621 1.599 RESID 58 (R): N 120.674 120.674 120.717 -0.043 RESID 58 (R): HA 4.186 4.186 3.961 0.225 RESID 58 (R): C 179.445 179.445 178.008 1.437 RESID 58 (R): CA 59.832 59.832 59.814 0.018 RESID 58 (R): CB 29.753 29.753 30.035 -0.281 RESID 58 (R): H 7.605 7.605 7.389 0.216 RESID 59 (V): N 121.833 121.833 118.245 3.588 RESID 59 (V): HA 3.675 3.675 3.808 -0.133 RESID 59 (V): C 176.565 176.565 177.462 -0.897 RESID 59 (V): CA 65.920 65.920 65.655 0.265 RESID 59 (V): CB 30.785 30.785 31.423 -0.638 RESID 59 (V): H 7.819 7.819 7.382 0.437 RESID 60 (G): N 106.521 106.521 107.104 -0.583 RESID 60 (G): C 175.923 175.923 175.552 0.371 RESID 60 (G): CA 45.982 45.982 47.181 -1.198 RESID 60 (G): H 7.540 7.540 8.140 -0.600 RESID 61 (D): N 123.066 123.066 123.051 0.015 RESID 61 (D): HA 4.261 4.261 4.449 -0.188 RESID 61 (D): C 178.537 178.537 178.834 -0.297 RESID 61 (D): CA 56.907 56.907 57.066 -0.159 RESID 61 (D): CB 39.654 39.654 40.328 -0.674 RESID 61 (D): H 8.197 8.197 8.525 -0.328 RESID 62 (C): N 121.005 121.005 119.505 1.500 RESID 62 (C): C 177.083 177.083 176.864 0.219 RESID 62 (C): CA 62.380 62.380 64.437 -2.057 RESID 62 (C): CB 26.011 26.011 27.416 -1.405 RESID 62 (C): H 7.858 7.858 7.701 0.157 RESID 63 (F): N 119.362 119.362 118.632 0.730 RESID 63 (F): HA 4.117 4.117 4.237 -0.120 RESID 63 (F): C 178.081 178.081 178.088 -0.007 RESID 63 (F): CA 57.843 57.843 62.037 -4.194 RESID 63 (F): CB 36.605 36.605 38.376 -1.771 RESID 63 (F): H 8.530 8.530 8.195 0.335 RESID 64 (Q): N 118.829 118.829 120.188 -1.359 RESID 64 (Q): HA 4.199 4.199 4.001 0.198 RESID 64 (Q): C 177.645 177.645 178.073 -0.428 RESID 64 (Q): CA 59.094 59.094 59.221 -0.127 RESID 64 (Q): CB 28.337 28.337 28.620 -0.283 RESID 64 (Q): H 8.236 8.236 8.815 -0.579 RESID 65 (D): N 120.234 120.234 120.532 -0.298 RESID 65 (D): HA 4.481 4.481 4.304 0.177 RESID 65 (D): CA 57.301 57.301 57.134 0.167 RESID 65 (D): CB 40.773 40.773 40.395 0.378 RESID 65 (D): H 8.257 8.257 8.194 0.063 RESID 66 (Y): HA 4.598 4.598 4.312 0.286 RESID 66 (Y): C 178.524 178.524 178.622 -0.098 RESID 66 (Y): CA 60.355 60.355 61.444 -1.089 RESID 66 (Y): CB 37.796 37.796 38.466 -0.670 RESID 67 (Y): N 122.741 122.741 120.176 2.565 RESID 67 (Y): HA 4.044 4.044 4.167 -0.123 RESID 67 (Y): C 178.220 178.220 177.794 0.426 RESID 67 (Y): CA 61.726 61.726 61.752 -0.026 RESID 67 (Y): CB 38.932 38.932 38.460 0.472 RESID 67 (Y): H 9.083 9.083 8.776 0.307 RESID 68 (N): N 118.530 118.530 115.610 2.920 RESID 68 (N): HA 4.378 4.378 4.580 -0.202 RESID 68 (N): C 176.633 176.633 177.676 -1.043 RESID 68 (N): CA 55.293 55.293 55.616 -0.323 RESID 68 (N): CB 37.860 37.860 38.185 -0.325 RESID 68 (N): H 8.796 8.796 8.572 0.224 RESID 69 (T): N 114.328 114.328 112.475 1.853 RESID 69 (T): HA 3.872 3.872 4.158 -0.286 RESID 69 (T): C 174.832 174.832 175.394 -0.562 RESID 69 (T): CA 65.224 65.224 64.735 0.489 RESID 69 (T): CB 69.484 69.484 68.033 1.451 RESID 69 (T): H 7.960 7.960 7.607 0.353 RESID 70 (F): N 118.107 118.107 120.677 -2.570 RESID 70 (F): HA 4.626 4.626 4.478 0.148 RESID 70 (F): C 176.495 176.495 175.684 0.811 RESID 70 (F): CA 58.409 58.409 58.458 -0.049 RESID 70 (F): CB 40.742 40.742 39.159 1.583 RESID 70 (F): H 8.591 8.591 7.920 0.671 RESID 71 (G): N 109.309 109.309 108.156 1.153 RESID 71 (G): CA 44.684 44.684 45.376 -0.692 RESID 71 (G): H 7.893 7.893 7.511 0.382 RESID 72 (P): HA 4.691 4.691 4.479 0.212 RESID 72 (P): C 177.772 177.772 176.690 1.082 RESID 72 (P): CA 63.458 63.458 62.931 0.527 RESID 72 (P): CB 31.823 31.823 31.610 0.213 RESID 73 (E): N 117.421 117.421 124.361 -6.940 RESID 73 (E): HA 4.061 4.061 4.102 -0.041 RESID 73 (E): C 177.236 177.236 177.615 -0.379 RESID 73 (E): CA 58.570 58.570 58.693 -0.123 RESID 73 (E): CB 28.853 28.853 29.499 -0.646 RESID 73 (E): H 8.595 8.595 8.601 -0.006 RESID 74 (K): N 116.846 116.846 118.808 -1.962 RESID 74 (K): HA 4.381 4.381 4.214 0.167 RESID 74 (K): C 175.662 175.662 175.632 0.030 RESID 74 (K): CA 55.263 55.263 56.030 -0.767 RESID 74 (K): CB 33.891 33.891 32.687 1.204 RESID 74 (K): H 7.493 7.493 8.003 -0.510 RESID 75 (V): N 118.056 118.056 118.623 -0.567 RESID 75 (V): HA 4.423 4.423 4.013 0.410 RESID 75 (V): CA 58.438 58.438 61.841 -3.403 RESID 75 (V): CB 33.763 33.763 31.627 2.136 RESID 75 (V): H 7.342 7.342 7.643 -0.301 RESID 76 (P): HA 4.585 4.585 4.461 0.124 RESID 76 (P): C 178.543 178.543 177.286 1.257 RESID 76 (P): CA 61.911 61.911 63.288 -1.377 RESID 76 (P): CB 32.035 32.035 32.386 -0.351 RESID 77 (V): N 119.825 119.825 126.091 -6.266 RESID 77 (V): HA 3.921 3.921 3.778 0.143 RESID 77 (V): CA 65.316 65.316 64.132 1.184 RESID 77 (V): CB 31.316 31.316 31.536 -0.220 RESID 77 (V): H 8.604 8.604 8.368 0.236 RESID 78 (T): N 109.390 109.390 113.753 -4.363 RESID 78 (T): HA 3.914 3.914 4.105 -0.191 RESID 78 (T): C 175.732 175.732 176.005 -0.273 RESID 78 (T): CA 62.803 62.803 65.714 -2.911 RESID 78 (T): CB 68.357 68.357 68.287 0.070 RESID 78 (T): H 7.380 7.380 8.353 -0.973 RESID 79 (A): N 123.661 123.661 124.070 -0.409 RESID 79 (A): HA 4.001 4.001 4.317 -0.316 RESID 79 (A): C 179.527 179.527 179.944 -0.417 RESID 79 (A): CA 55.091 55.091 54.872 0.219 RESID 79 (A): CB 17.561 17.561 18.410 -0.849 RESID 79 (A): H 7.811 7.811 7.584 0.227 RESID 80 (F): N 114.258 114.258 117.735 -3.477 RESID 80 (F): HA 4.452 4.452 4.404 0.048 RESID 80 (F): C 178.586 178.586 177.913 0.673 RESID 80 (F): CA 61.656 61.656 60.339 1.317 RESID 80 (F): CB 37.694 37.694 38.272 -0.578 RESID 80 (F): H 7.306 7.306 9.388 -2.082 RESID 81 (S): N 116.865 116.865 115.091 1.774 RESID 81 (S): CA 61.824 61.824 61.859 -0.035 RESID 81 (S): H 7.733 7.733 7.902 -0.169 RESID 82 (Y): N 121.932 121.932 121.911 0.021 RESID 82 (Y): HA 4.133 4.133 4.215 -0.082 RESID 82 (Y): C 177.701 177.701 177.792 -0.091 RESID 82 (Y): CA 60.027 60.027 61.976 -1.949 RESID 82 (Y): CB 34.104 34.104 38.057 -3.953 RESID 82 (Y): H 8.151 8.151 7.711 0.440 RESID 83 (W): N 120.817 120.817 120.084 0.733 RESID 83 (W): HA 4.436 4.436 4.252 0.184 RESID 83 (W): CA 63.975 63.975 60.737 3.238 RESID 83 (W): CB 28.557 28.557 29.379 -0.822 RESID 83 (W): H 8.645 8.645 8.128 0.517 RESID 84 (N): HA 4.230 4.230 4.464 -0.234 RESID 84 (N): C 176.140 176.140 177.895 -1.755 RESID 84 (N): CA 56.683 56.683 56.330 0.353 RESID 84 (N): CB 39.116 39.116 37.915 1.201 RESID 85 (L): N 121.884 121.884 122.114 -0.230 RESID 85 (L): HA 4.054 4.054 4.150 -0.096 RESID 85 (L): C 178.369 178.369 178.326 0.043 RESID 85 (L): CA 58.228 58.228 57.737 0.491 RESID 85 (L): CB 41.576 41.576 41.891 -0.315 RESID 85 (L): H 7.751 7.751 7.795 -0.044 RESID 86 (I): N 116.825 116.825 119.097 -2.272 RESID 86 (I): HA 3.462 3.462 3.515 -0.053 RESID 86 (I): C 176.809 176.809 177.762 -0.953 RESID 86 (I): CA 61.345 61.345 65.432 -4.087 RESID 86 (I): CB 34.099 34.099 37.599 -3.500 RESID 86 (I): H 7.952 7.952 8.584 -0.632 RESID 87 (K): N 121.846 121.846 119.999 1.847 RESID 87 (K): HA 3.231 3.231 3.619 -0.388 RESID 87 (K): C 177.221 177.221 178.302 -1.081 RESID 87 (K): CA 60.033 60.033 59.638 0.396 RESID 87 (K): CB 31.005 31.005 31.892 -0.888 RESID 87 (K): H 7.876 7.876 7.724 0.152 RESID 88 (E): N 116.331 116.331 119.393 -3.062 RESID 88 (E): HA 3.861 3.861 4.153 -0.292 RESID 88 (E): C 178.810 178.810 178.737 0.073 RESID 88 (E): CA 58.949 58.949 58.218 0.731 RESID 88 (E): CB 29.221 29.221 29.001 0.220 RESID 88 (E): H 7.679 7.679 7.604 0.075 RESID 89 (L): N 118.090 118.090 121.828 -3.738 RESID 89 (L): HA 3.909 3.909 4.053 -0.144 RESID 89 (L): CA 57.688 57.688 57.936 -0.248 RESID 89 (L): CB 41.436 41.436 41.414 0.022 RESID 89 (L): H 7.441 7.441 8.148 -0.707 RESID 90 (I): HA 3.344 3.344 3.715 -0.371 RESID 90 (I): CA 65.082 65.082 64.183 0.899 RESID 90 (I): CB 37.556 37.556 38.029 -0.473 RESID 91 (D): HA 3.894 3.894 4.409 -0.515 RESID 91 (D): CA 57.678 57.678 55.794 1.885 RESID 91 (D): CB 40.546 40.546 40.716 -0.170 RESID 92 (K): N 119.422 119.422 119.800 -0.378 RESID 92 (K): CA 54.600 54.600 56.690 -2.090 RESID 92 (K): CB 32.014 32.014 32.614 -0.600 RESID 92 (K): H 7.903 7.903 7.703 0.200 RESID 93 (K): HA 4.541 4.541 4.035 0.506 RESID 93 (K): CA 55.202 55.202 58.803 -3.602 RESID 93 (K): CB 31.758 31.758 32.654 -0.896 RESID 94 (E): N 115.922 115.922 120.517 -4.595 RESID 94 (E): HA 4.283 4.283 4.227 0.056 RESID 94 (E): C 175.613 175.613 175.961 -0.348 RESID 94 (E): CA 56.296 56.296 55.358 0.938 RESID 94 (E): CB 29.415 29.415 28.205 1.210 RESID 94 (E): H 8.140 8.140 8.298 -0.158 RESID 95 (V): N 121.304 121.304 117.968 3.336 RESID 95 (V): HA 3.773 3.773 4.063 -0.290 RESID 95 (V): CA 62.257 62.257 62.377 -0.119 RESID 95 (V): CB 32.047 32.047 32.491 -0.444 RESID 95 (V): H 8.003 8.003 7.919 0.084 RESID 96 (N): H 7.518 7.518 8.572 -1.054 RESID 97 (P): HA 4.319 4.319 4.200 0.119 RESID 97 (P): C 179.088 179.088 178.091 0.997 RESID 97 (P): CA 64.963 64.963 64.707 0.256 RESID 97 (P): CB 32.035 32.035 31.788 0.247 RESID 98 (Q): N 117.793 117.793 117.587 0.206 RESID 98 (Q): HA 3.952 3.952 4.017 -0.065 RESID 98 (Q): C 179.272 179.272 177.573 1.699 RESID 98 (Q): CA 55.691 55.691 58.608 -2.917 RESID 98 (Q): CB 28.378 28.378 27.146 1.232 RESID 98 (Q): H 8.351 8.351 8.509 -0.158 RESID 99 (V): N 121.247 121.247 120.037 1.210 RESID 99 (V): HA 3.440 3.440 3.762 -0.322 RESID 99 (V): CA 67.776 67.776 65.691 2.085 RESID 99 (V): CB 31.574 31.574 31.208 0.366 RESID 99 (V): H 7.901 7.901 7.573 0.328 RESID 101 (A): HA 4.218 4.218 4.105 0.113 RESID 101 (A): C 179.599 179.599 178.952 0.647 RESID 101 (A): CA 54.685 54.685 54.732 -0.047 RESID 101 (A): CB 17.562 17.562 18.213 -0.651 RESID 102 (A): N 119.533 119.533 120.883 -1.350 RESID 102 (A): HA 4.005 4.005 4.101 -0.096 RESID 102 (A): C 180.970 180.970 179.229 1.741 RESID 102 (A): CA 55.013 55.013 54.093 0.920 RESID 102 (A): CB 17.422 17.422 18.226 -0.804 RESID 102 (A): H 7.559 7.559 7.886 -0.327 RESID 103 (V): N 122.669 122.669 118.808 3.861 RESID 103 (V): HA 4.087 4.087 3.723 0.364 RESID 103 (V): C 175.666 175.666 177.389 -1.723 RESID 103 (V): CA 61.850 61.850 65.216 -3.366 RESID 103 (V): CB 32.576 32.576 30.834 1.742 RESID 103 (V): H 8.851 8.851 7.601 1.250 RESID 104 (A): N 128.048 128.048 122.562 5.486 RESID 104 (A): HA 4.288 4.288 4.076 0.212 RESID 104 (A): C 177.344 177.344 177.621 -0.277 RESID 104 (A): CA 52.194 52.194 54.058 -1.864 RESID 104 (A): CB 19.021 19.021 19.066 -0.045 RESID 104 (A): H 8.374 8.374 7.567 0.807 RESID 105 (Q): N 120.285 120.285 119.288 0.997 RESID 105 (Q): HA 4.281 4.281 4.352 -0.071 RESID 105 (Q): CA 55.656 55.656 55.580 0.076 RESID 105 (Q): CB 32.581 32.581 28.226 4.356 RESID 105 (Q): H 8.374 8.374 7.570 0.804 RESID 106 (T): HA 4.293 4.293 4.462 -0.169 RESID 106 (T): C 174.384 174.384 174.041 0.343 RESID 106 (T): CA 61.663 61.663 60.779 0.884 RESID 106 (T): CB 69.458 69.458 70.362 -0.904 RESID 107 (E): N 122.744 122.744 123.175 -0.431 RESID 107 (E): HA 4.241 4.241 4.495 -0.254 RESID 107 (E): C 176.331 176.331 175.808 0.523 RESID 107 (E): CA 56.621 56.621 55.839 0.782 RESID 107 (E): CB 30.004 30.004 30.636 -0.632 RESID 107 (E): H 8.415 8.415 8.439 -0.024 RESID 108 (E): N 121.993 121.993 120.818 1.175 RESID 108 (E): HA 4.184 4.184 4.348 -0.164 RESID 108 (E): C 176.404 176.404 177.912 -1.508 RESID 108 (E): CA 56.721 56.721 56.017 0.704 RESID 108 (E): CB 29.770 29.770 30.375 -0.605 RESID 108 (E): H 8.334 8.334 8.608 -0.274 RESID 109 (I): N 122.204 122.204 118.990 3.214 RESID 109 (I): HA 4.052 4.052 3.904 0.148 RESID 109 (I): C 176.261 176.261 174.991 1.270 RESID 109 (I): CA 61.245 61.245 62.631 -1.386 RESID 109 (I): CB 38.157 38.157 37.585 0.572 RESID 109 (I): H 8.068 8.068 8.378 -0.310 RESID 110 (L): N 125.608 125.608 114.889 10.719 RESID 110 (L): HA 4.295 4.295 4.501 -0.206 RESID 110 (L): C 177.275 177.275 174.616 2.659 RESID 110 (L): CA 55.103 55.103 54.661 0.442 RESID 110 (L): CB 41.929 41.929 43.900 -1.970 RESID 110 (L): H 8.187 8.187 7.233 0.954 RESID 111 (K): N 122.154 122.154 120.489 1.665 RESID 111 (K): HA 4.278 4.278 4.755 -0.477 RESID 111 (K): C 176.606 176.606 176.563 0.043 RESID 111 (K): CA 56.125 56.125 54.339 1.786 RESID 111 (K): CB 32.423 32.423 35.597 -3.174 RESID 111 (K): H 8.206 8.206 7.677 0.529 RESID 112 (S): N 116.381 116.381 117.631 -1.250 RESID 112 (S): HA 4.395 4.395 4.286 0.109 RESID 112 (S): C 175.168 175.168 175.343 -0.175 RESID 112 (S): CA 58.456 58.456 60.240 -1.784 RESID 112 (S): CB 63.495 63.495 62.828 0.666 RESID 112 (S): H 8.217 8.217 8.813 -0.596 RESID 113 (N): N 119.799 119.799 117.041 2.758 RESID 113 (N): HA 4.699 4.699 4.583 0.116 RESID 113 (N): C 175.552 175.552 175.579 -0.027 RESID 113 (N): CA 53.592 53.592 55.285 -1.693 RESID 113 (N): CB 38.772 38.772 38.383 0.389 RESID 113 (N): H 7.950 7.950 8.208 -0.258 RESID 114 (S): N 115.430 115.430 112.556 2.874 RESID 114 (S): HA 4.382 4.382 4.425 -0.043 RESID 114 (S): C 174.558 174.558 173.822 0.736 RESID 114 (S): CA 58.919 58.919 58.712 0.207 RESID 114 (S): CB 63.494 63.494 64.725 -1.231 RESID 114 (S): H 7.970 7.970 7.577 0.393 RESID 115 (Q): N 121.973 121.973 119.293 2.680 RESID 115 (Q): HA 4.347 4.347 3.909 0.438 RESID 115 (Q): C 176.246 176.246 175.458 0.788 RESID 115 (Q): CA 56.036 56.036 56.108 -0.072 RESID 115 (Q): CB 29.196 29.196 28.533 0.663 RESID 115 (Q): H 8.382 8.382 7.962 0.420 RESID 116 (T): N 114.701 114.701 112.131 2.570 RESID 116 (T): HA 4.238 4.238 4.074 0.164 RESID 116 (T): C 174.276 174.276 174.742 -0.466 RESID 116 (T): CA 62.221 62.221 63.819 -1.597 RESID 116 (T): CB 69.405 69.405 68.955 0.450 RESID 116 (T): H 8.070 8.070 8.407 -0.337 RESID 117 (D): N 122.566 122.566 119.943 2.623 RESID 117 (D): HA 4.575 4.575 4.482 0.093 RESID 117 (D): C 176.241 176.241 176.919 -0.678 RESID 117 (D): CA 54.286 54.286 56.097 -1.811 RESID 117 (D): CB 40.609 40.609 39.700 0.909 RESID 117 (D): H 8.288 8.288 8.228 0.060 RESID 118 (L): N 122.118 122.118 120.791 1.327 RESID 118 (L): HA 4.163 4.163 3.994 0.169 RESID 118 (L): C 177.637 177.637 176.827 0.810 RESID 118 (L): CA 55.475 55.475 56.143 -0.668 RESID 118 (L): CB 41.964 41.964 42.361 -0.397 RESID 118 (L): H 8.088 8.088 8.033 0.055 RESID 119 (E): N 119.527 119.527 114.154 5.373 RESID 119 (E): HA 4.086 4.086 3.853 0.233 RESID 119 (E): C 176.265 176.265 176.052 0.213 RESID 119 (E): CA 56.569 56.569 57.495 -0.926 RESID 119 (E): CB 29.486 29.486 28.652 0.834 RESID 119 (E): H 8.134 8.134 7.543 0.591 RESID 120 (H): N 118.076 118.076 118.258 -0.182 RESID 120 (H): HA 4.485 4.485 4.247 0.238 RESID 120 (H): CA 55.422 55.422 57.756 -2.334 RESID 120 (H): CB 28.628 28.628 29.924 -1.296 RESID 120 (H): H 8.134 8.134 8.232 -0.098 RESID 121 (H): N 119.323 119.323 116.039 3.284 RESID 121 (H): HA 4.242 4.242 4.707 -0.465 RESID 121 (H): CA 56.732 56.732 55.018 1.714 RESID 121 (H): H 8.372 8.372 8.033 0.339 RESID 122 (H): N 126.032 126.032 119.557 6.475 RESID 122 (H): CA 57.036 57.036 58.764 -1.728 RESID 122 (H): CB 29.923 29.923 30.651 -0.729 RESID 122 (H): H 7.900 7.900 8.658 -0.758 RESID 123 (H): N 121.012 121.012 114.632 6.380 RESID 123 (H): HA 4.595 4.595 4.755 -0.160 RESID 123 (H): CA 55.372 55.372 54.870 0.502 RESID 123 (H): CB 29.165 29.165 31.635 -2.470 RESID 123 (H): H 8.595 8.595 8.133 0.462 RESID 124 (H): N 120.343 120.343 119.470 0.873 RESID 124 (H): CA 57.380 57.380 58.316 -0.936 RESID 124 (H): CB 35.491 35.491 30.357 5.134 RESID 124 (H): H 8.558 8.558 8.729 -0.171 N HA C CA CB H RESID 4 (E): -0.099 ----- -3.231 0.918 -0.078 -0.328 RESID 5 (L): -6.981 -0.257 0.403 -0.126 -0.973 0.425 RESID 6 (S): -4.229 0.080 1.404 -1.234 1.282 0.226 RESID 7 (Q): -4.095 -0.080 ----- 0.178 ----- 0.028 RESID 8 (H): ----- ----- 0.986 ----- ----- ----- RESID 9 (E): 1.541 0.033 -0.825 -1.449 -0.462 -0.227 RESID 10 (R): -0.108 0.082 0.068 -0.530 -1.276 1.242 RESID 11 (Y): 1.013 0.076 -0.966 -0.464 -0.335 -1.076 RESID 12 (V): 0.488 -0.512 -0.484 1.145 -0.850 0.731 RESID 13 (E): 1.680 0.229 -3.603 -2.872 -1.099 0.740 RESID 14 (Q): -0.718 -0.415 ----- -3.878 1.125 -1.062 RESID 15 (L): ----- 0.089 ----- 0.848 -0.323 ----- RESID 16 (K): ----- -0.174 -1.553 0.845 0.055 ----- RESID 17 (Q): -1.321 -0.163 ----- -0.114 -0.854 0.418 RESID 18 (A): ----- -0.217 -0.192 0.126 -0.483 ----- RESID 19 (L): -0.478 -0.125 -4.160 1.035 -1.073 0.776 RESID 20 (K): -2.142 ----- -1.440 0.911 ----- 0.686 RESID 21 (T): 2.512 0.069 -0.680 -0.115 -0.048 0.159 RESID 22 (R): -0.331 0.197 -0.659 -1.533 -0.532 -0.589 RESID 23 (G): 2.181 ----- 0.286 1.034 ----- -0.186 RESID 24 (V): -2.401 -0.341 0.106 1.163 -1.364 0.007 RESID 25 (K): 4.459 -0.406 0.690 0.336 -1.659 0.310 RESID 26 (V): 1.275 -0.362 -0.761 0.295 0.394 -0.749 RESID 27 (K): 0.694 -0.390 ----- 0.994 -3.756 0.691 RESID 28 (Y): ----- ----- ----- -5.260 -0.368 ----- RESID 29 (A): -0.574 -0.341 0.528 0.214 0.515 -0.163 RESID 30 (D): -2.548 -0.058 -0.237 -1.037 -0.275 -1.729 RESID 31 (L): 2.980 -0.799 ----- -1.342 -1.209 -0.137 RESID 32 (L): ----- -0.350 -0.342 -0.054 -0.653 ----- RESID 33 (K): -1.223 -0.008 0.948 -0.093 -1.149 -0.906 RESID 34 (F): 2.029 ----- ----- -1.414 ----- -1.168 RESID 35 (F): ----- -0.229 -0.903 -0.416 -2.014 ----- RESID 36 (D): 0.339 ----- -1.604 1.790 -1.211 0.404 RESID 37 (F): 1.956 ----- 1.800 1.183 -0.646 -0.478 RESID 38 (V): 8.234 0.025 -1.224 2.285 -0.697 0.779 RESID 39 (K): -0.861 -0.250 -1.396 0.514 -0.322 0.007 RESID 40 (D): -1.545 -0.140 ----- -0.109 0.117 0.310 RESID 41 (T): 0.537 ----- -0.137 ----- ----- -0.469 RESID 42 (C): -2.907 ----- ----- -2.841 3.342 -1.223 RESID 43 (P): ----- 0.170 0.202 0.562 -0.609 ----- RESID 44 (W): -2.071 -0.111 1.881 4.391 -0.865 -1.010 RESID 45 (F): 8.794 -0.067 ----- 5.340 -1.044 0.315 RESID 46 (P): ----- -0.044 -0.491 0.361 -0.944 ----- RESID 47 (Q): -3.027 -0.141 -0.156 0.226 0.383 -1.670 RESID 48 (E): 1.532 -0.257 1.908 2.051 -1.317 -0.111 RESID 49 (G): -4.876 ----- -2.153 1.704 ----- -0.535 RESID 50 (T): 0.484 -0.540 ----- 2.636 -0.538 0.058 RESID 51 (I): ----- -0.298 -2.078 -1.429 -3.969 ----- RESID 52 (D): -4.439 -0.300 0.259 -1.632 0.567 -2.118 RESID 53 (I): -2.796 -0.040 -0.505 -0.773 -0.895 0.083 RESID 54 (K): 2.692 -0.202 1.691 0.139 -0.183 -0.265 RESID 55 (R): 0.051 0.364 0.969 0.603 7.597 0.543 RESID 56 (W): 0.764 0.849 3.027 0.291 0.952 0.484 RESID 57 (R): 3.608 0.859 -0.558 0.854 -0.024 1.599 RESID 58 (R): -0.043 0.225 1.437 0.018 -0.281 0.216 RESID 59 (V): 3.588 -0.133 -0.897 0.265 -0.638 0.437 RESID 60 (G): -0.583 ----- 0.371 -1.198 ----- -0.600 RESID 61 (D): 0.015 -0.188 -0.297 -0.159 -0.674 -0.328 RESID 62 (C): 1.500 ----- 0.219 -2.057 -1.405 0.157 RESID 63 (F): 0.730 -0.120 -0.007 -4.194 -1.771 0.335 RESID 64 (Q): -1.359 0.198 -0.428 -0.127 -0.283 -0.579 RESID 65 (D): -0.298 0.177 ----- 0.167 0.378 0.063 RESID 66 (Y): ----- 0.286 -0.098 -1.089 -0.670 ----- RESID 67 (Y): 2.565 -0.123 0.426 -0.026 0.472 0.307 RESID 68 (N): 2.920 -0.202 -1.043 -0.323 -0.325 0.224 RESID 69 (T): 1.853 -0.286 -0.562 0.489 1.451 0.353 RESID 70 (F): -2.570 0.148 0.811 -0.049 1.583 0.671 RESID 71 (G): 1.153 ----- ----- -0.692 ----- 0.382 RESID 72 (P): ----- 0.212 1.082 0.527 0.213 ----- RESID 73 (E): -6.940 -0.041 -0.379 -0.123 -0.646 -0.006 RESID 74 (K): -1.962 0.167 0.030 -0.767 1.204 -0.510 RESID 75 (V): -0.567 0.410 ----- -3.403 2.136 -0.301 RESID 76 (P): ----- 0.124 1.257 -1.377 -0.351 ----- RESID 77 (V): -6.266 0.143 ----- 1.184 -0.220 0.236 RESID 78 (T): -4.363 -0.191 -0.273 -2.911 0.070 -0.973 RESID 79 (A): -0.409 -0.316 -0.417 0.219 -0.849 0.227 RESID 80 (F): -3.477 0.048 0.673 1.317 -0.578 -2.082 RESID 81 (S): 1.774 ----- ----- -0.035 ----- -0.169 RESID 82 (Y): 0.021 -0.082 -0.091 -1.949 -3.953 0.440 RESID 83 (W): 0.733 0.184 ----- 3.238 -0.822 0.517 RESID 84 (N): ----- -0.234 -1.755 0.353 1.201 ----- RESID 85 (L): -0.230 -0.096 0.043 0.491 -0.315 -0.044 RESID 86 (I): -2.272 -0.053 -0.953 -4.087 -3.500 -0.632 RESID 87 (K): 1.847 -0.388 -1.081 0.396 -0.888 0.152 RESID 88 (E): -3.062 -0.292 0.073 0.731 0.220 0.075 RESID 89 (L): -3.738 -0.144 ----- -0.248 0.022 -0.707 RESID 90 (I): ----- -0.371 ----- 0.899 -0.473 ----- RESID 91 (D): ----- -0.515 ----- 1.885 -0.170 ----- RESID 92 (K): -0.378 ----- ----- -2.090 -0.600 0.200 RESID 93 (K): ----- 0.506 ----- -3.602 -0.896 ----- RESID 94 (E): -4.595 0.056 -0.348 0.938 1.210 -0.158 RESID 95 (V): 3.336 -0.290 ----- -0.119 -0.444 0.084 RESID 96 (N): ----- ----- ----- ----- ----- -1.054 RESID 97 (P): ----- 0.119 0.997 0.256 0.247 ----- RESID 98 (Q): 0.206 -0.065 1.699 -2.917 1.232 -0.158 RESID 99 (V): 1.210 -0.322 ----- 2.085 0.366 0.328 RESID 101 (A): ----- 0.113 0.647 -0.047 -0.651 ----- RESID 102 (A): -1.350 -0.096 1.741 0.920 -0.804 -0.327 RESID 103 (V): 3.861 0.364 -1.723 -3.366 1.742 1.250 RESID 104 (A): 5.486 0.212 -0.277 -1.864 -0.045 0.807 RESID 105 (Q): 0.997 -0.071 ----- 0.076 4.356 0.804 RESID 106 (T): ----- -0.169 0.343 0.884 -0.904 ----- RESID 107 (E): -0.431 -0.254 0.523 0.782 -0.632 -0.024 RESID 108 (E): 1.175 -0.164 -1.508 0.704 -0.605 -0.274 RESID 109 (I): 3.214 0.148 1.270 -1.386 0.572 -0.310 RESID 110 (L): 10.719 -0.206 2.659 0.442 -1.970 0.954 RESID 111 (K): 1.665 -0.477 0.043 1.786 -3.174 0.529 RESID 112 (S): -1.250 0.109 -0.175 -1.784 0.666 -0.596 RESID 113 (N): 2.758 0.116 -0.027 -1.693 0.389 -0.258 RESID 114 (S): 2.874 -0.043 0.736 0.207 -1.231 0.393 RESID 115 (Q): 2.680 0.438 0.788 -0.072 0.663 0.420 RESID 116 (T): 2.570 0.164 -0.466 -1.597 0.450 -0.337 RESID 117 (D): 2.623 0.093 -0.678 -1.811 0.909 0.060 RESID 118 (L): 1.327 0.169 0.810 -0.668 -0.397 0.055 RESID 119 (E): 5.373 0.233 0.213 -0.926 0.834 0.591 RESID 120 (H): -0.182 0.238 ----- -2.334 -1.296 -0.098 RESID 121 (H): 3.284 -0.465 ----- 1.714 ----- 0.339 RESID 122 (H): 6.475 ----- ----- -1.728 -0.729 -0.758 RESID 123 (H): 6.380 -0.160 ----- 0.502 -2.470 0.462 RESID 124 (H): 0.873 ----- ----- -0.936 5.134 -0.171 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 100 Average Difference: -0.432 +/- 3.126 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 107 Average Difference: 0.051 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 89 Average Difference: 0.078 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 118 Average Difference: 0.198 +/- 1.659 ppm DATA CS_STAT_INFO CB RMS: 1.565 ppm Count: 108 Average Difference: 0.238 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 101 Average Difference: 0.037 +/- 0.675 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.568 1.660 RESID 3 (Q): HA 3.896 3.896 4.107 -0.211 RESID 3 (Q): C 178.672 178.672 178.011 0.661 RESID 3 (Q): CA 58.794 58.794 58.460 0.334 RESID 3 (Q): H 9.310 9.310 8.553 0.757 RESID 4 (E): N 119.529 119.529 119.622 -0.093 RESID 4 (E): C 175.504 175.504 178.693 -3.189 RESID 4 (E): CA 59.561 59.561 58.494 1.067 RESID 4 (E): CB 28.876 28.876 28.714 0.162 RESID 4 (E): H 8.489 8.489 8.751 -0.262 RESID 5 (L): N 114.832 114.832 121.756 -6.924 RESID 5 (L): HA 3.716 3.716 3.982 -0.266 RESID 5 (L): C 178.276 178.276 178.100 0.176 RESID 5 (L): CA 57.813 57.813 57.592 0.221 RESID 5 (L): CB 40.844 40.844 41.658 -0.814 RESID 5 (L): H 8.210 8.210 8.085 0.125 RESID 6 (S): N 109.726 109.726 114.376 -4.650 RESID 6 (S): HA 4.127 4.127 4.076 0.051 RESID 6 (S): C 178.508 178.508 176.620 1.888 RESID 6 (S): CA 60.401 60.401 61.388 -0.987 RESID 6 (S): CB 63.535 63.535 63.053 0.482 RESID 6 (S): H 8.247 8.247 8.155 0.092 RESID 7 (Q): N 117.203 117.203 119.097 -1.894 RESID 7 (Q): HA 4.026 4.026 4.048 -0.022 RESID 7 (Q): CA 58.474 58.474 58.795 -0.321 RESID 7 (Q): H 8.719 8.719 8.572 0.146 RESID 8 (H): C 178.622 178.622 177.116 1.506 RESID 9 (E): N 120.357 120.357 119.214 1.143 RESID 9 (E): HA 3.969 3.969 3.978 -0.009 RESID 9 (E): C 178.408 178.408 179.072 -0.664 RESID 9 (E): CA 58.244 58.244 59.616 -1.372 RESID 9 (E): CB 29.013 29.013 29.660 -0.647 RESID 9 (E): H 7.701 7.701 7.878 -0.177 RESID 10 (R): N 118.791 118.791 118.039 0.752 RESID 10 (R): HA 4.124 4.124 3.988 0.136 RESID 10 (R): C 178.599 178.599 178.622 -0.023 RESID 10 (R): CA 58.633 58.633 59.111 -0.478 RESID 10 (R): CB 29.005 29.005 30.162 -1.157 RESID 10 (R): H 8.910 8.910 7.681 1.229 RESID 11 (Y): N 121.239 121.239 120.815 0.424 RESID 11 (Y): HA 4.186 4.186 4.109 0.077 RESID 11 (Y): C 176.644 176.644 177.609 -0.965 RESID 11 (Y): CA 61.311 61.311 61.749 -0.438 RESID 11 (Y): CB 37.956 37.956 38.295 -0.339 RESID 11 (Y): H 7.562 7.562 8.350 -0.788 RESID 12 (V): N 119.249 119.249 118.274 0.975 RESID 12 (V): HA 3.119 3.119 3.533 -0.414 RESID 12 (V): C 177.275 177.275 178.260 -0.985 RESID 12 (V): CA 66.925 66.925 66.415 0.510 RESID 12 (V): CB 30.981 30.981 31.403 -0.422 RESID 12 (V): H 8.087 8.087 7.495 0.592 RESID 13 (E): N 119.569 119.569 118.600 0.969 RESID 13 (E): HA 4.213 4.213 4.006 0.207 RESID 13 (E): C 175.207 175.207 178.934 -3.727 RESID 13 (E): CA 55.971 55.971 58.925 -2.954 RESID 13 (E): CB 28.439 28.439 29.502 -1.062 RESID 13 (E): H 8.312 8.312 7.537 0.775 RESID 14 (Q): N 119.375 119.375 120.204 -0.829 RESID 14 (Q): HA 3.657 3.657 4.065 -0.408 RESID 14 (Q): CA 54.294 54.294 58.299 -4.005 RESID 14 (Q): CB 29.681 29.681 28.365 1.316 RESID 14 (Q): H 7.690 7.690 8.659 -0.969 RESID 15 (L): HA 3.865 3.865 3.752 0.113 RESID 15 (L): CA 58.177 58.177 57.259 0.918 RESID 15 (L): CB 40.693 40.693 40.902 -0.209 RESID 16 (K): HA 3.737 3.737 3.751 -0.014 RESID 16 (K): C 177.817 177.817 179.077 -1.260 RESID 16 (K): CA 60.352 60.352 59.535 0.817 RESID 16 (K): CB 32.106 32.106 31.927 0.179 RESID 17 (Q): N 117.498 117.498 118.290 -0.792 RESID 17 (Q): HA 3.864 3.864 4.008 -0.144 RESID 17 (Q): CA 58.307 58.307 58.382 -0.075 RESID 17 (Q): CB 27.788 27.788 28.380 -0.592 RESID 17 (Q): H 7.862 7.862 7.405 0.457 RESID 18 (A): HA 3.793 3.793 4.021 -0.228 RESID 18 (A): C 179.147 179.147 179.668 -0.521 RESID 18 (A): CA 54.792 54.792 54.559 0.232 RESID 18 (A): CB 17.693 17.693 18.134 -0.441 RESID 19 (L): N 117.278 117.278 118.219 -0.941 RESID 19 (L): HA 3.784 3.784 3.795 -0.011 RESID 19 (L): C 174.935 174.935 178.685 -3.750 RESID 19 (L): CA 57.731 57.731 57.144 0.587 RESID 19 (L): CB 40.703 40.703 41.650 -0.947 RESID 19 (L): H 8.168 8.168 7.462 0.706 RESID 20 (K): N 118.025 118.025 119.604 -1.579 RESID 20 (K): C 177.982 177.982 179.490 -1.508 RESID 20 (K): CA 60.439 60.439 59.310 1.129 RESID 20 (K): H 8.345 8.345 7.549 0.796 RESID 21 (T): N 116.345 116.345 114.396 1.949 RESID 21 (T): HA 4.126 4.126 4.069 0.057 RESID 21 (T): C 175.469 175.469 175.830 -0.361 RESID 21 (T): CA 64.643 64.643 64.683 -0.040 RESID 21 (T): CB 68.652 68.652 68.701 -0.049 RESID 21 (T): H 7.896 7.896 7.504 0.392 RESID 22 (R): N 118.792 118.792 119.236 -0.444 RESID 22 (R): HA 4.375 4.375 4.268 0.107 RESID 22 (R): C 176.364 176.364 176.364 0.000 RESID 22 (R): CA 54.157 54.157 55.419 -1.262 RESID 22 (R): CB 29.453 29.453 29.990 -0.537 RESID 22 (R): H 7.317 7.317 7.654 -0.337 RESID 23 (G): N 108.428 108.428 107.326 1.102 RESID 23 (G): C 174.154 174.154 174.260 -0.106 RESID 23 (G): CA 45.953 45.953 45.452 0.501 RESID 23 (G): H 7.881 7.881 7.833 0.048 RESID 24 (V): N 117.319 117.319 117.801 -0.482 RESID 24 (V): HA 4.036 4.036 4.075 -0.039 RESID 24 (V): C 175.601 175.601 175.030 0.571 RESID 24 (V): CA 61.635 61.635 61.593 0.042 RESID 24 (V): CB 32.589 32.589 32.910 -0.321 RESID 24 (V): H 7.431 7.431 7.151 0.280 RESID 25 (K): N 127.424 127.424 123.605 3.819 RESID 25 (K): HA 4.336 4.336 4.557 -0.221 RESID 25 (K): C 175.550 175.550 174.903 0.647 RESID 25 (K): CA 55.811 55.811 55.575 0.236 RESID 25 (K): CB 32.269 32.269 34.394 -2.125 RESID 25 (K): H 8.665 8.665 8.369 0.296 RESID 26 (V): N 120.764 120.764 118.527 2.237 RESID 26 (V): HA 4.140 4.140 4.541 -0.401 RESID 26 (V): C 174.206 174.206 174.726 -0.520 RESID 26 (V): CA 60.316 60.316 60.857 -0.541 RESID 26 (V): CB 33.920 33.920 34.245 -0.326 RESID 26 (V): H 7.545 7.545 8.348 -0.803 RESID 27 (K): N 125.707 125.707 125.105 0.602 RESID 27 (K): HA 4.115 4.115 4.546 -0.431 RESID 27 (K): CA 55.211 55.211 53.686 1.525 RESID 27 (K): CB 31.930 31.930 36.210 -4.280 RESID 27 (K): H 8.608 8.608 9.035 -0.427 RESID 28 (Y): CA 56.418 56.418 61.862 -5.444 RESID 28 (Y): CB 37.036 37.036 37.280 -0.244 RESID 29 (A): N 120.712 120.712 121.240 -0.528 RESID 29 (A): HA 3.712 3.712 4.002 -0.290 RESID 29 (A): C 180.210 180.210 179.647 0.563 RESID 29 (A): CA 54.911 54.911 54.549 0.362 RESID 29 (A): CB 18.034 18.034 17.467 0.567 RESID 29 (A): H 8.326 8.326 8.431 -0.105 RESID 30 (D): N 117.166 117.166 119.748 -2.582 RESID 30 (D): HA 4.379 4.379 4.289 0.090 RESID 30 (D): C 178.427 178.427 178.605 -0.178 RESID 30 (D): CA 56.459 56.459 58.185 -1.726 RESID 30 (D): CB 39.962 39.962 40.600 -0.638 RESID 30 (D): H 6.913 6.913 8.787 -1.874 RESID 31 (L): N 123.105 123.105 120.027 3.078 RESID 31 (L): HA 3.491 3.491 4.238 -0.747 RESID 31 (L): CA 56.841 56.841 57.993 -1.153 RESID 31 (L): CB 40.888 40.888 42.098 -1.210 RESID 31 (L): H 7.543 7.543 7.644 -0.101 RESID 32 (L): HA 3.611 3.611 3.936 -0.325 RESID 32 (L): C 179.120 179.120 179.443 -0.323 RESID 32 (L): CA 58.103 58.103 58.106 -0.003 RESID 32 (L): CB 40.594 40.594 41.236 -0.642 RESID 33 (K): N 118.074 118.074 118.797 -0.723 RESID 33 (K): HA 4.202 4.202 4.174 0.028 RESID 33 (K): C 180.044 180.044 179.033 1.011 RESID 33 (K): CA 59.081 59.081 58.645 0.436 RESID 33 (K): CB 31.735 31.735 32.715 -0.980 RESID 33 (K): H 7.189 7.189 8.247 -1.058 RESID 34 (F): N 122.977 122.977 120.703 2.274 RESID 34 (F): CA 60.402 60.402 61.334 -0.932 RESID 34 (F): H 7.768 7.768 8.629 -0.861 RESID 35 (F): HA 3.800 3.800 3.944 -0.144 RESID 35 (F): C 176.355 176.355 176.858 -0.503 RESID 35 (F): CA 61.813 61.813 62.050 -0.237 RESID 35 (F): CB 37.164 37.164 39.333 -2.169 RESID 36 (D): N 119.969 119.969 119.306 0.663 RESID 36 (D): C 177.087 177.087 178.262 -1.175 RESID 36 (D): CA 58.278 58.278 56.918 1.360 RESID 36 (D): CB 39.578 39.578 39.999 -0.421 RESID 36 (D): H 8.338 8.338 8.058 0.280 RESID 37 (F): N 122.901 122.901 120.278 2.623 RESID 37 (F): C 178.788 178.788 177.696 1.092 RESID 37 (F): CA 61.416 61.416 59.828 1.589 RESID 37 (F): CB 38.369 38.369 38.716 -0.347 RESID 37 (F): H 7.860 7.860 7.549 0.311 RESID 38 (V): N 122.329 122.329 113.955 8.374 RESID 38 (V): HA 3.100 3.100 3.500 -0.400 RESID 38 (V): C 176.147 176.147 177.519 -1.372 RESID 38 (V): CA 67.153 67.153 65.389 1.764 RESID 38 (V): CB 30.625 30.625 31.330 -0.705 RESID 38 (V): H 8.451 8.451 7.575 0.876 RESID 39 (K): N 118.837 118.837 119.539 -0.702 RESID 39 (K): HA 3.473 3.473 3.792 -0.319 RESID 39 (K): C 176.361 176.361 178.269 -1.908 RESID 39 (K): CA 59.519 59.519 59.334 0.185 RESID 39 (K): CB 31.628 31.628 32.032 -0.404 RESID 39 (K): H 7.581 7.581 7.610 -0.029 RESID 40 (D): N 116.210 116.210 117.799 -1.589 RESID 40 (D): HA 4.261 4.261 4.422 -0.161 RESID 40 (D): CA 56.580 56.580 56.549 0.031 RESID 40 (D): CB 40.977 40.977 40.656 0.321 RESID 40 (D): H 8.052 8.052 7.725 0.327 RESID 41 (T): N 109.215 109.215 108.244 0.971 RESID 41 (T): C 174.559 174.559 174.795 -0.236 RESID 41 (T): H 7.232 7.232 7.839 -0.607 RESID 42 (C): N 117.927 117.927 119.595 -1.668 RESID 42 (C): CA 55.865 55.865 58.351 -2.486 RESID 42 (C): CB 28.500 28.500 24.904 3.596 RESID 42 (C): H 7.197 7.197 8.361 -1.164 RESID 43 (P): HA 3.987 3.987 3.940 0.047 RESID 43 (P): C 176.688 176.688 177.051 -0.363 RESID 43 (P): CA 65.206 65.206 64.156 1.050 RESID 43 (P): CB 30.767 30.767 31.750 -0.983 RESID 44 (W): N 113.805 113.805 117.625 -3.820 RESID 44 (W): HA 4.361 4.361 4.431 -0.070 RESID 44 (W): C 176.982 176.982 175.062 1.920 RESID 44 (W): CA 61.758 61.758 58.269 3.489 RESID 44 (W): CB 27.771 27.771 29.254 -1.483 RESID 44 (W): H 6.632 6.632 7.802 -1.170 RESID 45 (F): N 123.019 123.019 113.427 9.592 RESID 45 (F): HA 4.043 4.043 4.141 -0.098 RESID 45 (F): CA 62.990 62.990 58.155 4.835 RESID 45 (F): CB 35.109 35.109 36.033 -0.924 RESID 45 (F): H 7.302 7.302 6.992 0.310 RESID 46 (P): HA 4.015 4.015 3.999 0.016 RESID 46 (P): C 176.462 176.462 177.513 -1.051 RESID 46 (P): CA 64.582 64.582 64.795 -0.213 RESID 46 (P): CB 30.254 30.254 31.346 -1.092 RESID 47 (Q): N 114.404 114.404 117.334 -2.930 RESID 47 (Q): HA 3.941 3.941 4.104 -0.163 RESID 47 (Q): C 177.234 177.234 176.915 0.319 RESID 47 (Q): CA 58.328 58.328 58.385 -0.057 RESID 47 (Q): CB 28.471 28.471 28.395 0.076 RESID 47 (Q): H 6.544 6.544 8.290 -1.746 RESID 48 (E): N 117.356 117.356 117.511 -0.155 RESID 48 (E): HA 4.085 4.085 4.293 -0.208 RESID 48 (E): C 179.130 179.130 176.707 2.423 RESID 48 (E): CA 58.215 58.215 56.501 1.714 RESID 48 (E): CB 29.247 29.247 31.757 -2.510 RESID 48 (E): H 7.710 7.710 7.989 -0.279 RESID 49 (G): N 105.456 105.456 108.450 -2.994 RESID 49 (G): C 171.006 171.006 173.826 -2.820 RESID 49 (G): CA 47.085 47.085 45.684 1.401 RESID 49 (G): H 7.296 7.296 8.220 -0.924 RESID 50 (T): N 114.015 114.015 112.838 1.177 RESID 50 (T): HA 4.248 4.248 4.877 -0.629 RESID 50 (T): CA 61.830 61.830 59.468 2.362 RESID 50 (T): CB 70.692 70.692 71.277 -0.585 RESID 50 (T): H 7.599 7.599 7.521 0.078 RESID 51 (I): HA 4.135 4.135 4.144 -0.009 RESID 51 (I): C 172.608 172.608 174.820 -2.212 RESID 51 (I): CA 59.075 59.075 61.076 -2.001 RESID 51 (I): CB 35.416 35.416 38.968 -3.552 RESID 52 (D): N 121.859 121.859 126.189 -4.330 RESID 52 (D): HA 4.625 4.625 4.736 -0.111 RESID 52 (D): C 175.770 175.770 175.558 0.212 RESID 52 (D): CA 51.634 51.634 53.053 -1.419 RESID 52 (D): CB 42.528 42.528 41.424 1.104 RESID 52 (D): H 7.176 7.176 7.605 -0.429 RESID 53 (I): N 119.549 119.549 122.119 -2.570 RESID 53 (I): HA 4.150 4.150 4.375 -0.225 RESID 53 (I): C 176.961 176.961 177.209 -0.248 RESID 53 (I): CA 61.899 61.899 62.682 -0.783 RESID 53 (I): CB 37.700 37.700 39.222 -1.522 RESID 53 (I): H 8.777 8.777 8.639 0.138 RESID 54 (K): N 123.515 123.515 120.897 2.618 RESID 54 (K): HA 4.116 4.116 4.282 -0.166 RESID 54 (K): C 180.448 180.448 178.747 1.701 RESID 54 (K): CA 59.934 59.934 59.771 0.163 RESID 54 (K): CB 31.875 31.875 32.049 -0.174 RESID 54 (K): H 8.106 8.106 8.395 -0.289 RESID 55 (R): N 120.371 120.371 120.324 0.047 RESID 55 (R): HA 4.422 4.422 4.130 0.292 RESID 55 (R): C 179.159 179.159 178.373 0.786 RESID 55 (R): CA 59.726 59.726 59.212 0.514 RESID 55 (R): CB 37.368 37.368 29.883 7.485 RESID 55 (R): H 9.183 9.183 8.677 0.506 RESID 56 (W): N 120.755 120.755 120.299 0.456 RESID 56 (W): HA 4.747 4.747 4.395 0.352 RESID 56 (W): C 179.954 179.954 177.284 2.670 RESID 56 (W): CA 60.105 60.105 60.072 0.033 RESID 56 (W): CB 29.997 29.997 29.315 0.682 RESID 56 (W): H 8.927 8.927 8.537 0.390 RESID 57 (R): N 122.194 122.194 118.661 3.533 RESID 57 (R): HA 4.406 4.406 3.516 0.890 RESID 57 (R): C 178.101 178.101 178.786 -0.685 RESID 57 (R): CA 60.198 60.198 59.698 0.500 RESID 57 (R): CB 29.585 29.585 29.713 -0.128 RESID 57 (R): H 9.220 9.220 7.412 1.808 RESID 58 (R): N 120.674 120.674 119.330 1.344 RESID 58 (R): HA 4.186 4.186 3.965 0.221 RESID 58 (R): C 179.445 179.445 178.663 0.782 RESID 58 (R): CA 59.832 59.832 59.708 0.124 RESID 58 (R): CB 29.753 29.753 30.088 -0.335 RESID 58 (R): H 7.605 7.605 7.472 0.133 RESID 59 (V): N 121.833 121.833 118.797 3.036 RESID 59 (V): HA 3.675 3.675 3.844 -0.169 RESID 59 (V): C 176.565 176.565 177.343 -0.778 RESID 59 (V): CA 65.920 65.920 65.882 0.038 RESID 59 (V): CB 30.785 30.785 31.710 -0.925 RESID 59 (V): H 7.819 7.819 7.584 0.235 RESID 60 (G): N 106.521 106.521 107.104 -0.583 RESID 60 (G): C 175.923 175.923 175.750 0.173 RESID 60 (G): CA 45.982 45.982 47.237 -1.255 RESID 60 (G): H 7.540 7.540 8.286 -0.746 RESID 61 (D): N 123.066 123.066 122.483 0.583 RESID 61 (D): HA 4.261 4.261 4.525 -0.264 RESID 61 (D): C 178.537 178.537 178.780 -0.243 RESID 61 (D): CA 56.907 56.907 56.857 0.050 RESID 61 (D): CB 39.654 39.654 40.377 -0.723 RESID 61 (D): H 8.197 8.197 8.391 -0.194 RESID 62 (C): N 121.005 121.005 119.566 1.439 RESID 62 (C): C 177.083 177.083 176.785 0.298 RESID 62 (C): CA 62.380 62.380 63.149 -0.769 RESID 62 (C): CB 26.011 26.011 26.536 -0.525 RESID 62 (C): H 7.858 7.858 7.707 0.151 RESID 63 (F): N 119.362 119.362 118.941 0.421 RESID 63 (F): HA 4.117 4.117 4.193 -0.076 RESID 63 (F): C 178.081 178.081 178.201 -0.120 RESID 63 (F): CA 57.843 57.843 62.458 -4.615 RESID 63 (F): CB 36.605 36.605 38.324 -1.719 RESID 63 (F): H 8.530 8.530 8.289 0.241 RESID 64 (Q): N 118.829 118.829 119.677 -0.848 RESID 64 (Q): HA 4.199 4.199 4.242 -0.043 RESID 64 (Q): C 177.645 177.645 178.304 -0.659 RESID 64 (Q): CA 59.094 59.094 59.447 -0.352 RESID 64 (Q): CB 28.337 28.337 28.557 -0.220 RESID 64 (Q): H 8.236 8.236 8.729 -0.493 RESID 65 (D): N 120.234 120.234 120.817 -0.583 RESID 65 (D): HA 4.481 4.481 4.317 0.164 RESID 65 (D): CA 57.301 57.301 57.037 0.264 RESID 65 (D): CB 40.773 40.773 40.363 0.410 RESID 65 (D): H 8.257 8.257 8.036 0.221 RESID 66 (Y): HA 4.598 4.598 4.405 0.193 RESID 66 (Y): C 178.524 178.524 178.680 -0.156 RESID 66 (Y): CA 60.355 60.355 61.259 -0.904 RESID 66 (Y): CB 37.796 37.796 38.532 -0.736 RESID 67 (Y): N 122.741 122.741 120.867 1.874 RESID 67 (Y): HA 4.044 4.044 4.247 -0.203 RESID 67 (Y): C 178.220 178.220 177.055 1.165 RESID 67 (Y): CA 61.726 61.726 61.711 0.015 RESID 67 (Y): CB 38.932 38.932 38.830 0.102 RESID 67 (Y): H 9.083 9.083 8.911 0.172 RESID 68 (N): N 118.530 118.530 115.832 2.698 RESID 68 (N): HA 4.378 4.378 4.588 -0.210 RESID 68 (N): C 176.633 176.633 178.217 -1.584 RESID 68 (N): CA 55.293 55.293 55.715 -0.422 RESID 68 (N): CB 37.860 37.860 38.668 -0.808 RESID 68 (N): H 8.796 8.796 8.420 0.376 RESID 69 (T): N 114.328 114.328 113.123 1.205 RESID 69 (T): HA 3.872 3.872 4.130 -0.258 RESID 69 (T): C 174.832 174.832 175.333 -0.501 RESID 69 (T): CA 65.224 65.224 64.472 0.752 RESID 69 (T): CB 69.484 69.484 68.170 1.314 RESID 69 (T): H 7.960 7.960 7.721 0.239 RESID 70 (F): N 118.107 118.107 119.920 -1.813 RESID 70 (F): HA 4.626 4.626 4.773 -0.147 RESID 70 (F): C 176.495 176.495 175.318 1.177 RESID 70 (F): CA 58.409 58.409 57.714 0.695 RESID 70 (F): CB 40.742 40.742 39.941 0.801 RESID 70 (F): H 8.591 8.591 8.087 0.504 RESID 71 (G): N 109.309 109.309 108.248 1.061 RESID 71 (G): CA 44.684 44.684 45.458 -0.774 RESID 71 (G): H 7.893 7.893 7.320 0.573 RESID 72 (P): HA 4.691 4.691 4.682 0.009 RESID 72 (P): C 177.772 177.772 176.954 0.818 RESID 72 (P): CA 63.458 63.458 62.449 1.009 RESID 72 (P): CB 31.823 31.823 33.112 -1.290 RESID 73 (E): N 117.421 117.421 121.612 -4.191 RESID 73 (E): HA 4.061 4.061 4.305 -0.244 RESID 73 (E): C 177.236 177.236 177.323 -0.087 RESID 73 (E): CA 58.570 58.570 58.232 0.338 RESID 73 (E): CB 28.853 28.853 29.982 -1.129 RESID 73 (E): H 8.595 8.595 8.558 0.037 RESID 74 (K): N 116.846 116.846 118.146 -1.300 RESID 74 (K): HA 4.381 4.381 4.277 0.104 RESID 74 (K): C 175.662 175.662 175.316 0.346 RESID 74 (K): CA 55.263 55.263 56.502 -1.238 RESID 74 (K): CB 33.891 33.891 32.696 1.195 RESID 74 (K): H 7.493 7.493 7.995 -0.502 RESID 75 (V): N 118.056 118.056 118.199 -0.143 RESID 75 (V): HA 4.423 4.423 4.067 0.356 RESID 75 (V): CA 58.438 58.438 62.194 -3.756 RESID 75 (V): CB 33.763 33.763 31.506 2.257 RESID 75 (V): H 7.342 7.342 7.743 -0.401 RESID 76 (P): HA 4.585 4.585 4.563 0.022 RESID 76 (P): C 178.543 178.543 177.658 0.885 RESID 76 (P): CA 61.911 61.911 63.045 -1.134 RESID 76 (P): CB 32.035 32.035 32.394 -0.359 RESID 77 (V): N 119.825 119.825 126.013 -6.188 RESID 77 (V): HA 3.921 3.921 3.998 -0.077 RESID 77 (V): CA 65.316 65.316 64.430 0.886 RESID 77 (V): CB 31.316 31.316 31.333 -0.017 RESID 77 (V): H 8.604 8.604 8.497 0.107 RESID 78 (T): N 109.390 109.390 114.540 -5.150 RESID 78 (T): HA 3.914 3.914 4.156 -0.242 RESID 78 (T): C 175.732 175.732 176.037 -0.305 RESID 78 (T): CA 62.803 62.803 65.779 -2.976 RESID 78 (T): CB 68.357 68.357 68.168 0.189 RESID 78 (T): H 7.380 7.380 8.416 -1.036 RESID 79 (A): N 123.661 123.661 124.569 -0.908 RESID 79 (A): HA 4.001 4.001 4.200 -0.199 RESID 79 (A): C 179.527 179.527 179.060 0.467 RESID 79 (A): CA 55.091 55.091 54.843 0.248 RESID 79 (A): CB 17.561 17.561 18.168 -0.607 RESID 79 (A): H 7.811 7.811 7.580 0.231 RESID 80 (F): N 114.258 114.258 119.525 -5.267 RESID 80 (F): HA 4.452 4.452 4.332 0.120 RESID 80 (F): C 178.586 178.586 176.964 1.622 RESID 80 (F): CA 61.656 61.656 60.245 1.411 RESID 80 (F): CB 37.694 37.694 39.239 -1.545 RESID 80 (F): H 7.306 7.306 9.117 -1.811 RESID 81 (S): N 116.865 116.865 116.196 0.669 RESID 81 (S): CA 61.824 61.824 62.261 -0.437 RESID 81 (S): H 7.733 7.733 8.145 -0.412 RESID 82 (Y): N 121.932 121.932 122.221 -0.289 RESID 82 (Y): HA 4.133 4.133 4.202 -0.069 RESID 82 (Y): C 177.701 177.701 177.781 -0.080 RESID 82 (Y): CA 60.027 60.027 61.593 -1.566 RESID 82 (Y): CB 34.104 34.104 37.992 -3.888 RESID 82 (Y): H 8.151 8.151 7.485 0.666 RESID 83 (W): N 120.817 120.817 120.139 0.678 RESID 83 (W): HA 4.436 4.436 4.290 0.146 RESID 83 (W): CA 63.975 63.975 61.731 2.244 RESID 83 (W): CB 28.557 28.557 29.371 -0.814 RESID 83 (W): H 8.645 8.645 8.186 0.459 RESID 84 (N): HA 4.230 4.230 4.028 0.202 RESID 84 (N): C 176.140 176.140 177.608 -1.468 RESID 84 (N): CA 56.683 56.683 55.942 0.741 RESID 84 (N): CB 39.116 39.116 37.669 1.447 RESID 85 (L): N 121.884 121.884 121.980 -0.096 RESID 85 (L): HA 4.054 4.054 4.071 -0.017 RESID 85 (L): C 178.369 178.369 178.399 -0.030 RESID 85 (L): CA 58.228 58.228 57.772 0.456 RESID 85 (L): CB 41.576 41.576 41.858 -0.282 RESID 85 (L): H 7.751 7.751 7.863 -0.112 RESID 86 (I): N 116.825 116.825 119.004 -2.179 RESID 86 (I): HA 3.462 3.462 3.599 -0.137 RESID 86 (I): C 176.809 176.809 177.821 -1.012 RESID 86 (I): CA 61.345 61.345 65.448 -4.103 RESID 86 (I): CB 34.099 34.099 37.701 -3.602 RESID 86 (I): H 7.952 7.952 8.600 -0.648 RESID 87 (K): N 121.846 121.846 120.353 1.493 RESID 87 (K): HA 3.231 3.231 3.683 -0.452 RESID 87 (K): C 177.221 177.221 178.150 -0.929 RESID 87 (K): CA 60.033 60.033 59.489 0.544 RESID 87 (K): CB 31.005 31.005 31.718 -0.713 RESID 87 (K): H 7.876 7.876 7.678 0.198 RESID 88 (E): N 116.331 116.331 119.310 -2.979 RESID 88 (E): HA 3.861 3.861 4.315 -0.454 RESID 88 (E): C 178.810 178.810 178.802 0.008 RESID 88 (E): CA 58.949 58.949 58.103 0.846 RESID 88 (E): CB 29.221 29.221 28.976 0.245 RESID 88 (E): H 7.679 7.679 7.552 0.127 RESID 89 (L): N 118.090 118.090 121.807 -3.717 RESID 89 (L): HA 3.909 3.909 4.061 -0.152 RESID 89 (L): CA 57.688 57.688 57.901 -0.213 RESID 89 (L): CB 41.436 41.436 41.532 -0.096 RESID 89 (L): H 7.441 7.441 8.123 -0.682 RESID 90 (I): HA 3.344 3.344 3.733 -0.389 RESID 90 (I): CA 65.082 65.082 64.407 0.674 RESID 90 (I): CB 37.556 37.556 37.758 -0.202 RESID 91 (D): HA 3.894 3.894 4.371 -0.477 RESID 91 (D): CA 57.678 57.678 55.995 1.683 RESID 91 (D): CB 40.546 40.546 40.448 0.098 RESID 92 (K): N 119.422 119.422 119.612 -0.190 RESID 92 (K): CA 54.600 54.600 57.106 -2.506 RESID 92 (K): CB 32.014 32.014 32.816 -0.802 RESID 92 (K): H 7.903 7.903 7.478 0.425 RESID 93 (K): HA 4.541 4.541 4.016 0.525 RESID 93 (K): CA 55.202 55.202 59.086 -3.884 RESID 93 (K): CB 31.758 31.758 32.421 -0.663 RESID 94 (E): N 115.922 115.922 116.280 -0.358 RESID 94 (E): HA 4.283 4.283 4.159 0.124 RESID 94 (E): C 175.613 175.613 177.289 -1.676 RESID 94 (E): CA 56.296 56.296 56.778 -0.482 RESID 94 (E): CB 29.415 29.415 29.213 0.202 RESID 94 (E): H 8.140 8.140 8.249 -0.109 RESID 95 (V): N 121.304 121.304 115.433 5.871 RESID 95 (V): HA 3.773 3.773 3.535 0.238 RESID 95 (V): CA 62.257 62.257 64.640 -2.383 RESID 95 (V): CB 32.047 32.047 31.194 0.853 RESID 95 (V): H 8.003 8.003 7.702 0.301 RESID 96 (N): H 7.518 7.518 7.919 -0.401 RESID 97 (P): HA 4.319 4.319 4.137 0.182 RESID 97 (P): C 179.088 179.088 177.757 1.331 RESID 97 (P): CA 64.963 64.963 65.397 -0.434 RESID 97 (P): CB 32.035 32.035 31.650 0.385 RESID 98 (Q): N 117.793 117.793 117.645 0.148 RESID 98 (Q): HA 3.952 3.952 4.218 -0.266 RESID 98 (Q): C 179.272 179.272 177.623 1.649 RESID 98 (Q): CA 55.691 55.691 58.452 -2.761 RESID 98 (Q): CB 28.378 28.378 27.407 0.972 RESID 98 (Q): H 8.351 8.351 8.536 -0.185 RESID 99 (V): N 121.247 121.247 120.171 1.076 RESID 99 (V): HA 3.440 3.440 3.738 -0.298 RESID 99 (V): CA 67.776 67.776 65.862 1.914 RESID 99 (V): CB 31.574 31.574 31.724 -0.150 RESID 99 (V): H 7.901 7.901 7.924 -0.023 RESID 101 (A): HA 4.218 4.218 4.076 0.142 RESID 101 (A): C 179.599 179.599 179.252 0.347 RESID 101 (A): CA 54.685 54.685 54.765 -0.080 RESID 101 (A): CB 17.562 17.562 17.843 -0.281 RESID 102 (A): N 119.533 119.533 121.474 -1.941 RESID 102 (A): HA 4.005 4.005 4.023 -0.018 RESID 102 (A): C 180.970 180.970 179.343 1.627 RESID 102 (A): CA 55.013 55.013 54.331 0.682 RESID 102 (A): CB 17.422 17.422 18.162 -0.740 RESID 102 (A): H 7.559 7.559 7.818 -0.259 RESID 103 (V): N 122.669 122.669 118.114 4.555 RESID 103 (V): HA 4.087 4.087 3.677 0.410 RESID 103 (V): C 175.666 175.666 176.961 -1.295 RESID 103 (V): CA 61.850 61.850 65.028 -3.178 RESID 103 (V): CB 32.576 32.576 31.181 1.395 RESID 103 (V): H 8.851 8.851 7.794 1.057 RESID 104 (A): N 128.048 128.048 121.590 6.458 RESID 104 (A): HA 4.288 4.288 4.025 0.263 RESID 104 (A): C 177.344 177.344 178.625 -1.281 RESID 104 (A): CA 52.194 52.194 54.254 -2.060 RESID 104 (A): CB 19.021 19.021 18.919 0.102 RESID 104 (A): H 8.374 8.374 7.945 0.429 RESID 105 (Q): N 120.285 120.285 117.325 2.960 RESID 105 (Q): HA 4.281 4.281 4.374 -0.093 RESID 105 (Q): CA 55.656 55.656 55.015 0.641 RESID 105 (Q): CB 32.581 32.581 27.805 4.776 RESID 105 (Q): H 8.374 8.374 7.616 0.758 RESID 106 (T): HA 4.293 4.293 4.069 0.224 RESID 106 (T): C 174.384 174.384 174.803 -0.419 RESID 106 (T): CA 61.663 61.663 64.284 -2.621 RESID 106 (T): CB 69.458 69.458 69.537 -0.079 RESID 107 (E): N 122.744 122.744 116.641 6.103 RESID 107 (E): HA 4.241 4.241 3.921 0.320 RESID 107 (E): C 176.331 176.331 174.812 1.519 RESID 107 (E): CA 56.621 56.621 57.227 -0.606 RESID 107 (E): CB 30.004 30.004 29.662 0.342 RESID 107 (E): H 8.415 8.415 8.450 -0.035 RESID 108 (E): N 121.993 121.993 120.093 1.900 RESID 108 (E): HA 4.184 4.184 4.637 -0.453 RESID 108 (E): C 176.404 176.404 177.152 -0.748 RESID 108 (E): CA 56.721 56.721 55.449 1.272 RESID 108 (E): CB 29.770 29.770 30.031 -0.261 RESID 108 (E): H 8.334 8.334 8.683 -0.349 RESID 109 (I): N 122.204 122.204 122.969 -0.765 RESID 109 (I): HA 4.052 4.052 3.715 0.337 RESID 109 (I): C 176.261 176.261 176.597 -0.336 RESID 109 (I): CA 61.245 61.245 63.818 -2.573 RESID 109 (I): CB 38.157 38.157 37.684 0.473 RESID 109 (I): H 8.068 8.068 8.900 -0.832 RESID 110 (L): N 125.608 125.608 121.731 3.877 RESID 110 (L): HA 4.295 4.295 3.955 0.340 RESID 110 (L): C 177.275 177.275 179.016 -1.741 RESID 110 (L): CA 55.103 55.103 57.800 -2.697 RESID 110 (L): CB 41.929 41.929 41.315 0.614 RESID 110 (L): H 8.187 8.187 7.766 0.421 RESID 111 (K): N 122.154 122.154 119.276 2.878 RESID 111 (K): HA 4.278 4.278 4.181 0.097 RESID 111 (K): C 176.606 176.606 177.662 -1.056 RESID 111 (K): CA 56.125 56.125 58.734 -2.609 RESID 111 (K): CB 32.423 32.423 32.398 0.025 RESID 111 (K): H 8.206 8.206 8.273 -0.067 RESID 112 (S): N 116.381 116.381 113.249 3.132 RESID 112 (S): HA 4.395 4.395 4.235 0.160 RESID 112 (S): C 175.168 175.168 176.693 -1.525 RESID 112 (S): CA 58.456 58.456 60.895 -2.439 RESID 112 (S): CB 63.495 63.495 63.593 -0.098 RESID 112 (S): H 8.217 8.217 7.592 0.625 RESID 113 (N): N 119.799 119.799 118.567 1.232 RESID 113 (N): HA 4.699 4.699 4.575 0.124 RESID 113 (N): C 175.552 175.552 175.604 -0.052 RESID 113 (N): CA 53.592 53.592 55.284 -1.692 RESID 113 (N): CB 38.772 38.772 39.318 -0.546 RESID 113 (N): H 7.950 7.950 7.874 0.076 RESID 114 (S): N 115.430 115.430 112.161 3.269 RESID 114 (S): HA 4.382 4.382 4.665 -0.283 RESID 114 (S): C 174.558 174.558 173.231 1.327 RESID 114 (S): CA 58.919 58.919 57.684 1.236 RESID 114 (S): CB 63.494 63.494 64.472 -0.978 RESID 114 (S): H 7.970 7.970 7.946 0.024 RESID 115 (Q): N 121.973 121.973 126.127 -4.154 RESID 115 (Q): HA 4.347 4.347 4.291 0.056 RESID 115 (Q): C 176.246 176.246 176.808 -0.562 RESID 115 (Q): CA 56.036 56.036 57.636 -1.600 RESID 115 (Q): CB 29.196 29.196 28.695 0.501 RESID 115 (Q): H 8.382 8.382 8.675 -0.293 RESID 116 (T): N 114.701 114.701 115.550 -0.849 RESID 116 (T): HA 4.238 4.238 3.963 0.275 RESID 116 (T): C 174.276 174.276 175.880 -1.604 RESID 116 (T): CA 62.221 62.221 66.758 -4.537 RESID 116 (T): CB 69.405 69.405 68.523 0.882 RESID 116 (T): H 8.070 8.070 7.527 0.543 RESID 117 (D): N 122.566 122.566 119.872 2.694 RESID 117 (D): HA 4.575 4.575 4.492 0.083 RESID 117 (D): C 176.241 176.241 176.114 0.127 RESID 117 (D): CA 54.286 54.286 56.343 -2.057 RESID 117 (D): CB 40.609 40.609 41.034 -0.425 RESID 117 (D): H 8.288 8.288 8.390 -0.102 RESID 118 (L): N 122.118 122.118 120.077 2.041 RESID 118 (L): HA 4.163 4.163 4.585 -0.422 RESID 118 (L): C 177.637 177.637 176.086 1.551 RESID 118 (L): CA 55.475 55.475 54.430 1.045 RESID 118 (L): CB 41.964 41.964 42.829 -0.865 RESID 118 (L): H 8.088 8.088 7.584 0.504 RESID 119 (E): N 119.527 119.527 123.140 -3.613 RESID 119 (E): HA 4.086 4.086 4.023 0.063 RESID 119 (E): C 176.265 176.265 175.465 0.800 RESID 119 (E): CA 56.569 56.569 58.394 -1.825 RESID 119 (E): CB 29.486 29.486 30.061 -0.575 RESID 119 (E): H 8.134 8.134 8.720 -0.586 RESID 120 (H): N 118.076 118.076 115.292 2.784 RESID 120 (H): HA 4.485 4.485 4.621 -0.136 RESID 120 (H): CA 55.422 55.422 54.967 0.455 RESID 120 (H): CB 28.628 28.628 31.813 -3.185 RESID 120 (H): H 8.134 8.134 7.750 0.384 RESID 121 (H): N 119.323 119.323 121.268 -1.945 RESID 121 (H): HA 4.242 4.242 4.632 -0.390 RESID 121 (H): CA 56.732 56.732 56.756 -0.024 RESID 121 (H): H 8.372 8.372 8.444 -0.072 RESID 122 (H): N 126.032 126.032 123.283 2.749 RESID 122 (H): CA 57.036 57.036 58.194 -1.158 RESID 122 (H): CB 29.923 29.923 30.147 -0.224 RESID 122 (H): H 7.900 7.900 8.703 -0.803 RESID 123 (H): N 121.012 121.012 116.453 4.559 RESID 123 (H): HA 4.595 4.595 4.642 -0.047 RESID 123 (H): CA 55.372 55.372 55.633 -0.261 RESID 123 (H): CB 29.165 29.165 30.255 -1.090 RESID 123 (H): H 8.595 8.595 7.968 0.627 RESID 124 (H): N 120.343 120.343 125.271 -4.928 RESID 124 (H): CA 57.380 57.380 58.426 -1.046 RESID 124 (H): CB 35.491 35.491 30.339 5.152 RESID 124 (H): H 8.558 8.558 8.989 -0.431 N HA C CA CB H RESID 4 (E): -0.093 ----- -3.189 1.067 0.162 -0.262 RESID 5 (L): -6.924 -0.266 0.176 0.221 -0.814 0.125 RESID 6 (S): -4.650 0.051 1.888 -0.987 0.482 0.092 RESID 7 (Q): -1.894 -0.022 ----- -0.321 ----- 0.146 RESID 8 (H): ----- ----- 1.506 ----- ----- ----- RESID 9 (E): 1.143 -0.009 -0.664 -1.372 -0.647 -0.177 RESID 10 (R): 0.752 0.136 -0.023 -0.478 -1.157 1.229 RESID 11 (Y): 0.424 0.077 -0.965 -0.438 -0.339 -0.788 RESID 12 (V): 0.975 -0.414 -0.985 0.510 -0.422 0.592 RESID 13 (E): 0.969 0.207 -3.727 -2.954 -1.062 0.775 RESID 14 (Q): -0.829 -0.408 ----- -4.005 1.316 -0.969 RESID 15 (L): ----- 0.113 ----- 0.918 -0.209 ----- RESID 16 (K): ----- -0.014 -1.260 0.817 0.179 ----- RESID 17 (Q): -0.792 -0.144 ----- -0.075 -0.592 0.457 RESID 18 (A): ----- -0.228 -0.521 0.232 -0.441 ----- RESID 19 (L): -0.941 -0.011 -3.750 0.587 -0.947 0.706 RESID 20 (K): -1.579 ----- -1.508 1.129 ----- 0.796 RESID 21 (T): 1.949 0.057 -0.361 -0.040 -0.049 0.392 RESID 22 (R): -0.444 0.107 0.000 -1.262 -0.537 -0.337 RESID 23 (G): 1.102 ----- -0.106 0.501 ----- 0.048 RESID 24 (V): -0.482 -0.039 0.571 0.042 -0.321 0.280 RESID 25 (K): 3.819 -0.221 0.647 0.236 -2.125 0.296 RESID 26 (V): 2.237 -0.401 -0.520 -0.541 -0.326 -0.803 RESID 27 (K): 0.602 -0.431 ----- 1.525 -4.280 -0.427 RESID 28 (Y): ----- ----- ----- -5.444 -0.244 ----- RESID 29 (A): -0.528 -0.290 0.563 0.362 0.567 -0.105 RESID 30 (D): -2.582 0.090 -0.178 -1.726 -0.638 -1.874 RESID 31 (L): 3.078 -0.747 ----- -1.153 -1.210 -0.101 RESID 32 (L): ----- -0.325 -0.323 -0.003 -0.642 ----- RESID 33 (K): -0.723 0.028 1.011 0.436 -0.980 -1.058 RESID 34 (F): 2.274 ----- ----- -0.932 ----- -0.861 RESID 35 (F): ----- -0.144 -0.503 -0.237 -2.169 ----- RESID 36 (D): 0.663 ----- -1.175 1.360 -0.421 0.280 RESID 37 (F): 2.623 ----- 1.092 1.589 -0.347 0.311 RESID 38 (V): 8.374 -0.400 -1.372 1.764 -0.705 0.876 RESID 39 (K): -0.702 -0.319 -1.908 0.185 -0.404 -0.029 RESID 40 (D): -1.589 -0.161 ----- 0.031 0.321 0.327 RESID 41 (T): 0.971 ----- -0.236 ----- ----- -0.607 RESID 42 (C): -1.668 ----- ----- -2.486 3.596 -1.164 RESID 43 (P): ----- 0.047 -0.363 1.050 -0.983 ----- RESID 44 (W): -3.820 -0.070 1.920 3.489 -1.483 -1.170 RESID 45 (F): 9.592 -0.098 ----- 4.835 -0.924 0.310 RESID 46 (P): ----- 0.016 -1.051 -0.213 -1.092 ----- RESID 47 (Q): -2.930 -0.163 0.319 -0.057 0.076 -1.746 RESID 48 (E): -0.155 -0.208 2.423 1.714 -2.510 -0.279 RESID 49 (G): -2.994 ----- -2.820 1.401 ----- -0.924 RESID 50 (T): 1.177 -0.629 ----- 2.362 -0.585 0.078 RESID 51 (I): ----- -0.009 -2.212 -2.001 -3.552 ----- RESID 52 (D): -4.330 -0.111 0.212 -1.419 1.104 -0.429 RESID 53 (I): -2.570 -0.225 -0.248 -0.783 -1.522 0.138 RESID 54 (K): 2.618 -0.166 1.701 0.163 -0.174 -0.289 RESID 55 (R): 0.047 0.292 0.786 0.514 7.485 0.506 RESID 56 (W): 0.456 0.352 2.670 0.033 0.682 0.390 RESID 57 (R): 3.533 0.890 -0.685 0.500 -0.128 1.808 RESID 58 (R): 1.344 0.221 0.782 0.124 -0.335 0.133 RESID 59 (V): 3.036 -0.169 -0.778 0.038 -0.925 0.235 RESID 60 (G): -0.583 ----- 0.173 -1.255 ----- -0.746 RESID 61 (D): 0.583 -0.264 -0.243 0.050 -0.723 -0.194 RESID 62 (C): 1.439 ----- 0.298 -0.769 -0.525 0.151 RESID 63 (F): 0.421 -0.076 -0.120 -4.615 -1.719 0.241 RESID 64 (Q): -0.848 -0.043 -0.659 -0.352 -0.220 -0.493 RESID 65 (D): -0.583 0.164 ----- 0.264 0.410 0.221 RESID 66 (Y): ----- 0.193 -0.156 -0.904 -0.736 ----- RESID 67 (Y): 1.874 -0.203 1.165 0.015 0.102 0.172 RESID 68 (N): 2.698 -0.210 -1.584 -0.422 -0.808 0.376 RESID 69 (T): 1.205 -0.258 -0.501 0.752 1.314 0.239 RESID 70 (F): -1.813 -0.147 1.177 0.695 0.801 0.504 RESID 71 (G): 1.061 ----- ----- -0.774 ----- 0.573 RESID 72 (P): ----- 0.009 0.818 1.009 -1.290 ----- RESID 73 (E): -4.191 -0.244 -0.087 0.338 -1.129 0.037 RESID 74 (K): -1.300 0.104 0.346 -1.238 1.195 -0.502 RESID 75 (V): -0.143 0.356 ----- -3.756 2.257 -0.401 RESID 76 (P): ----- 0.022 0.885 -1.134 -0.359 ----- RESID 77 (V): -6.188 -0.077 ----- 0.886 -0.017 0.107 RESID 78 (T): -5.150 -0.242 -0.305 -2.976 0.189 -1.036 RESID 79 (A): -0.908 -0.199 0.467 0.248 -0.607 0.231 RESID 80 (F): -5.267 0.120 1.622 1.411 -1.545 -1.811 RESID 81 (S): 0.669 ----- ----- -0.437 ----- -0.412 RESID 82 (Y): -0.289 -0.069 -0.080 -1.566 -3.888 0.666 RESID 83 (W): 0.678 0.146 ----- 2.244 -0.814 0.459 RESID 84 (N): ----- 0.202 -1.468 0.741 1.447 ----- RESID 85 (L): -0.096 -0.017 -0.030 0.456 -0.282 -0.112 RESID 86 (I): -2.179 -0.137 -1.012 -4.103 -3.602 -0.648 RESID 87 (K): 1.493 -0.452 -0.929 0.544 -0.713 0.198 RESID 88 (E): -2.979 -0.454 0.008 0.846 0.245 0.127 RESID 89 (L): -3.717 -0.152 ----- -0.213 -0.096 -0.682 RESID 90 (I): ----- -0.389 ----- 0.674 -0.202 ----- RESID 91 (D): ----- -0.477 ----- 1.683 0.098 ----- RESID 92 (K): -0.190 ----- ----- -2.506 -0.802 0.425 RESID 93 (K): ----- 0.525 ----- -3.884 -0.663 ----- RESID 94 (E): -0.358 0.124 -1.676 -0.482 0.202 -0.109 RESID 95 (V): 5.871 0.238 ----- -2.383 0.853 0.301 RESID 96 (N): ----- ----- ----- ----- ----- -0.401 RESID 97 (P): ----- 0.182 1.331 -0.434 0.385 ----- RESID 98 (Q): 0.148 -0.266 1.649 -2.761 0.972 -0.185 RESID 99 (V): 1.076 -0.298 ----- 1.914 -0.150 -0.023 RESID 101 (A): ----- 0.142 0.347 -0.080 -0.281 ----- RESID 102 (A): -1.941 -0.018 1.627 0.682 -0.740 -0.259 RESID 103 (V): 4.555 0.410 -1.295 -3.178 1.395 1.057 RESID 104 (A): 6.458 0.263 -1.281 -2.060 0.102 0.429 RESID 105 (Q): 2.960 -0.093 ----- 0.641 4.776 0.758 RESID 106 (T): ----- 0.224 -0.419 -2.621 -0.079 ----- RESID 107 (E): 6.103 0.320 1.519 -0.606 0.342 -0.035 RESID 108 (E): 1.900 -0.453 -0.748 1.272 -0.261 -0.349 RESID 109 (I): -0.765 0.337 -0.336 -2.573 0.473 -0.832 RESID 110 (L): 3.877 0.340 -1.741 -2.697 0.614 0.421 RESID 111 (K): 2.878 0.097 -1.056 -2.609 0.025 -0.067 RESID 112 (S): 3.132 0.160 -1.525 -2.439 -0.098 0.625 RESID 113 (N): 1.232 0.124 -0.052 -1.692 -0.546 0.076 RESID 114 (S): 3.269 -0.283 1.327 1.236 -0.978 0.024 RESID 115 (Q): -4.154 0.056 -0.562 -1.600 0.501 -0.293 RESID 116 (T): -0.849 0.275 -1.604 -4.537 0.882 0.543 RESID 117 (D): 2.694 0.083 0.127 -2.057 -0.425 -0.102 RESID 118 (L): 2.041 -0.422 1.551 1.045 -0.865 0.504 RESID 119 (E): -3.613 0.063 0.800 -1.825 -0.575 -0.586 RESID 120 (H): 2.784 -0.136 ----- 0.455 -3.185 0.384 RESID 121 (H): -1.945 -0.390 ----- -0.024 ----- -0.072 RESID 122 (H): 2.749 ----- ----- -1.158 -0.224 -0.803 RESID 123 (H): 4.559 -0.047 ----- -0.261 -1.090 0.627 RESID 124 (H): -4.928 ----- ----- -1.046 5.152 -0.431 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 100 Average Difference: -0.276 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 107 Average Difference: 0.049 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 89 Average Difference: 0.166 +/- 1.266 ppm DATA CS_STAT_INFO CA RMS: 1.734 ppm Count: 118 Average Difference: 0.413 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 108 Average Difference: 0.239 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 101 Average Difference: 0.034 +/- 0.628 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.693 1.535 RESID 3 (Q): HA 3.896 3.896 4.095 -0.199 RESID 3 (Q): C 178.672 178.672 177.894 0.778 RESID 3 (Q): CA 58.794 58.794 57.870 0.924 RESID 3 (Q): H 9.310 9.310 8.561 0.749 RESID 4 (E): N 119.529 119.529 119.589 -0.060 RESID 4 (E): C 175.504 175.504 178.665 -3.161 RESID 4 (E): CA 59.561 59.561 58.181 1.381 RESID 4 (E): CB 28.876 28.876 28.677 0.199 RESID 4 (E): H 8.489 8.489 8.734 -0.245 RESID 5 (L): N 114.832 114.832 121.732 -6.900 RESID 5 (L): HA 3.716 3.716 3.952 -0.236 RESID 5 (L): C 178.276 178.276 178.013 0.263 RESID 5 (L): CA 57.813 57.813 57.773 0.041 RESID 5 (L): CB 40.844 40.844 41.679 -0.835 RESID 5 (L): H 8.210 8.210 7.853 0.357 RESID 6 (S): N 109.726 109.726 114.629 -4.903 RESID 6 (S): HA 4.127 4.127 4.058 0.069 RESID 6 (S): C 178.508 178.508 176.854 1.654 RESID 6 (S): CA 60.401 60.401 62.161 -1.760 RESID 6 (S): CB 63.535 63.535 62.904 0.631 RESID 6 (S): H 8.247 8.247 7.922 0.325 RESID 7 (Q): N 117.203 117.203 119.663 -2.460 RESID 7 (Q): HA 4.026 4.026 4.045 -0.019 RESID 7 (Q): CA 58.474 58.474 58.839 -0.365 RESID 7 (Q): H 8.719 8.719 8.585 0.134 RESID 8 (H): C 178.622 178.622 177.401 1.221 RESID 9 (E): N 120.357 120.357 118.793 1.564 RESID 9 (E): HA 3.969 3.969 3.969 -0.000 RESID 9 (E): C 178.408 178.408 179.206 -0.798 RESID 9 (E): CA 58.244 58.244 59.623 -1.379 RESID 9 (E): CB 29.013 29.013 29.476 -0.463 RESID 9 (E): H 7.701 7.701 7.912 -0.211 RESID 10 (R): N 118.791 118.791 118.914 -0.123 RESID 10 (R): HA 4.124 4.124 4.016 0.108 RESID 10 (R): C 178.599 178.599 178.441 0.158 RESID 10 (R): CA 58.633 58.633 59.287 -0.654 RESID 10 (R): CB 29.005 29.005 30.201 -1.196 RESID 10 (R): H 8.910 8.910 7.657 1.253 RESID 11 (Y): N 121.239 121.239 120.866 0.373 RESID 11 (Y): HA 4.186 4.186 4.078 0.108 RESID 11 (Y): C 176.644 176.644 177.645 -1.001 RESID 11 (Y): CA 61.311 61.311 61.840 -0.529 RESID 11 (Y): CB 37.956 37.956 38.195 -0.239 RESID 11 (Y): H 7.562 7.562 8.396 -0.834 RESID 12 (V): N 119.249 119.249 118.226 1.023 RESID 12 (V): HA 3.119 3.119 3.529 -0.410 RESID 12 (V): C 177.275 177.275 178.328 -1.053 RESID 12 (V): CA 66.925 66.925 66.457 0.468 RESID 12 (V): CB 30.981 30.981 31.354 -0.373 RESID 12 (V): H 8.087 8.087 7.367 0.720 RESID 13 (E): N 119.569 119.569 119.622 -0.053 RESID 13 (E): HA 4.213 4.213 3.887 0.326 RESID 13 (E): C 175.207 175.207 178.481 -3.274 RESID 13 (E): CA 55.971 55.971 59.082 -3.111 RESID 13 (E): CB 28.439 28.439 29.554 -1.115 RESID 13 (E): H 8.312 8.312 7.568 0.744 RESID 14 (Q): N 119.375 119.375 120.185 -0.810 RESID 14 (Q): HA 3.657 3.657 4.109 -0.452 RESID 14 (Q): CA 54.294 54.294 58.273 -3.979 RESID 14 (Q): CB 29.681 29.681 28.306 1.375 RESID 14 (Q): H 7.690 7.690 8.681 -0.991 RESID 15 (L): HA 3.865 3.865 3.705 0.160 RESID 15 (L): CA 58.177 58.177 57.264 0.913 RESID 15 (L): CB 40.693 40.693 40.776 -0.083 RESID 16 (K): HA 3.737 3.737 3.861 -0.124 RESID 16 (K): C 177.817 177.817 179.501 -1.684 RESID 16 (K): CA 60.352 60.352 59.343 1.009 RESID 16 (K): CB 32.106 32.106 32.004 0.102 RESID 17 (Q): N 117.498 117.498 118.533 -1.035 RESID 17 (Q): HA 3.864 3.864 4.012 -0.148 RESID 17 (Q): CA 58.307 58.307 58.320 -0.013 RESID 17 (Q): CB 27.788 27.788 28.591 -0.803 RESID 17 (Q): H 7.862 7.862 7.615 0.247 RESID 18 (A): HA 3.793 3.793 3.984 -0.191 RESID 18 (A): C 179.147 179.147 179.212 -0.065 RESID 18 (A): CA 54.792 54.792 54.756 0.036 RESID 18 (A): CB 17.693 17.693 18.203 -0.510 RESID 19 (L): N 117.278 117.278 117.470 -0.192 RESID 19 (L): HA 3.784 3.784 3.916 -0.132 RESID 19 (L): C 174.935 174.935 178.362 -3.427 RESID 19 (L): CA 57.731 57.731 56.619 1.112 RESID 19 (L): CB 40.703 40.703 41.640 -0.937 RESID 19 (L): H 8.168 8.168 7.380 0.788 RESID 20 (K): N 118.025 118.025 120.411 -2.386 RESID 20 (K): C 177.982 177.982 179.069 -1.087 RESID 20 (K): CA 60.439 60.439 59.282 1.157 RESID 20 (K): H 8.345 8.345 7.527 0.818 RESID 21 (T): N 116.345 116.345 111.809 4.536 RESID 21 (T): HA 4.126 4.126 4.170 -0.044 RESID 21 (T): C 175.469 175.469 175.872 -0.403 RESID 21 (T): CA 64.643 64.643 63.688 0.955 RESID 21 (T): CB 68.652 68.652 68.694 -0.042 RESID 21 (T): H 7.896 7.896 7.600 0.296 RESID 22 (R): N 118.792 118.792 120.380 -1.588 RESID 22 (R): HA 4.375 4.375 4.230 0.145 RESID 22 (R): C 176.364 176.364 176.704 -0.340 RESID 22 (R): CA 54.157 54.157 55.037 -0.880 RESID 22 (R): CB 29.453 29.453 28.855 0.598 RESID 22 (R): H 7.317 7.317 7.817 -0.500 RESID 23 (G): N 108.428 108.428 106.477 1.951 RESID 23 (G): C 174.154 174.154 174.051 0.103 RESID 23 (G): CA 45.953 45.953 45.284 0.669 RESID 23 (G): H 7.881 7.881 7.771 0.110 RESID 24 (V): N 117.319 117.319 118.420 -1.101 RESID 24 (V): HA 4.036 4.036 4.259 -0.223 RESID 24 (V): C 175.601 175.601 174.963 0.638 RESID 24 (V): CA 61.635 61.635 60.292 1.343 RESID 24 (V): CB 32.589 32.589 34.227 -1.638 RESID 24 (V): H 7.431 7.431 7.166 0.265 RESID 25 (K): N 127.424 127.424 122.982 4.442 RESID 25 (K): HA 4.336 4.336 4.618 -0.282 RESID 25 (K): C 175.550 175.550 174.872 0.678 RESID 25 (K): CA 55.811 55.811 55.574 0.237 RESID 25 (K): CB 32.269 32.269 33.892 -1.623 RESID 25 (K): H 8.665 8.665 8.403 0.262 RESID 26 (V): N 120.764 120.764 120.321 0.443 RESID 26 (V): HA 4.140 4.140 4.497 -0.357 RESID 26 (V): C 174.206 174.206 174.717 -0.511 RESID 26 (V): CA 60.316 60.316 59.732 0.584 RESID 26 (V): CB 33.920 33.920 32.933 0.987 RESID 26 (V): H 7.545 7.545 8.271 -0.726 RESID 27 (K): N 125.707 125.707 125.876 -0.169 RESID 27 (K): HA 4.115 4.115 4.489 -0.374 RESID 27 (K): CA 55.211 55.211 53.992 1.220 RESID 27 (K): CB 31.930 31.930 35.893 -3.963 RESID 27 (K): H 8.608 8.608 8.235 0.373 RESID 28 (Y): CA 56.418 56.418 61.850 -5.433 RESID 28 (Y): CB 37.036 37.036 37.374 -0.338 RESID 29 (A): N 120.712 120.712 121.109 -0.397 RESID 29 (A): HA 3.712 3.712 4.069 -0.357 RESID 29 (A): C 180.210 180.210 179.771 0.439 RESID 29 (A): CA 54.911 54.911 54.637 0.274 RESID 29 (A): CB 18.034 18.034 17.617 0.417 RESID 29 (A): H 8.326 8.326 8.311 0.015 RESID 30 (D): N 117.166 117.166 119.528 -2.362 RESID 30 (D): HA 4.379 4.379 4.457 -0.078 RESID 30 (D): C 178.427 178.427 178.585 -0.158 RESID 30 (D): CA 56.459 56.459 57.718 -1.260 RESID 30 (D): CB 39.962 39.962 40.369 -0.407 RESID 30 (D): H 6.913 6.913 8.881 -1.968 RESID 31 (L): N 123.105 123.105 120.170 2.935 RESID 31 (L): HA 3.491 3.491 4.286 -0.795 RESID 31 (L): CA 56.841 56.841 58.225 -1.384 RESID 31 (L): CB 40.888 40.888 42.108 -1.220 RESID 31 (L): H 7.543 7.543 7.594 -0.051 RESID 32 (L): HA 3.611 3.611 3.965 -0.354 RESID 32 (L): C 179.120 179.120 179.470 -0.350 RESID 32 (L): CA 58.103 58.103 58.103 0.000 RESID 32 (L): CB 40.594 40.594 41.232 -0.638 RESID 33 (K): N 118.074 118.074 119.349 -1.275 RESID 33 (K): HA 4.202 4.202 4.211 -0.009 RESID 33 (K): C 180.044 180.044 179.082 0.962 RESID 33 (K): CA 59.081 59.081 59.168 -0.087 RESID 33 (K): CB 31.735 31.735 32.900 -1.165 RESID 33 (K): H 7.189 7.189 7.982 -0.793 RESID 34 (F): N 122.977 122.977 121.094 1.883 RESID 34 (F): CA 60.402 60.402 62.036 -1.634 RESID 34 (F): H 7.768 7.768 9.023 -1.255 RESID 35 (F): HA 3.800 3.800 4.092 -0.292 RESID 35 (F): C 176.355 176.355 177.455 -1.100 RESID 35 (F): CA 61.813 61.813 61.821 -0.007 RESID 35 (F): CB 37.164 37.164 39.098 -1.934 RESID 36 (D): N 119.969 119.969 119.851 0.118 RESID 36 (D): C 177.087 177.087 178.715 -1.628 RESID 36 (D): CA 58.278 58.278 56.609 1.669 RESID 36 (D): CB 39.578 39.578 40.827 -1.248 RESID 36 (D): H 8.338 8.338 7.943 0.395 RESID 37 (F): N 122.901 122.901 120.993 1.908 RESID 37 (F): C 178.788 178.788 177.089 1.699 RESID 37 (F): CA 61.416 61.416 60.245 1.171 RESID 37 (F): CB 38.369 38.369 39.030 -0.661 RESID 37 (F): H 7.860 7.860 8.350 -0.490 RESID 38 (V): N 122.329 122.329 114.021 8.308 RESID 38 (V): HA 3.100 3.100 3.079 0.021 RESID 38 (V): C 176.147 176.147 177.399 -1.252 RESID 38 (V): CA 67.153 67.153 64.949 2.204 RESID 38 (V): CB 30.625 30.625 31.284 -0.659 RESID 38 (V): H 8.451 8.451 7.811 0.640 RESID 39 (K): N 118.837 118.837 119.830 -0.993 RESID 39 (K): HA 3.473 3.473 3.796 -0.323 RESID 39 (K): C 176.361 176.361 178.060 -1.699 RESID 39 (K): CA 59.519 59.519 59.402 0.117 RESID 39 (K): CB 31.628 31.628 32.070 -0.442 RESID 39 (K): H 7.581 7.581 7.555 0.026 RESID 40 (D): N 116.210 116.210 118.314 -2.104 RESID 40 (D): HA 4.261 4.261 4.443 -0.182 RESID 40 (D): CA 56.580 56.580 56.663 -0.083 RESID 40 (D): CB 40.977 40.977 41.006 -0.029 RESID 40 (D): H 8.052 8.052 7.661 0.391 RESID 41 (T): N 109.215 109.215 108.167 1.048 RESID 41 (T): C 174.559 174.559 174.519 0.040 RESID 41 (T): H 7.232 7.232 7.567 -0.335 RESID 42 (C): N 117.927 117.927 119.688 -1.761 RESID 42 (C): CA 55.865 55.865 58.389 -2.524 RESID 42 (C): CB 28.500 28.500 25.627 2.873 RESID 42 (C): H 7.197 7.197 8.397 -1.200 RESID 43 (P): HA 3.987 3.987 3.797 0.190 RESID 43 (P): C 176.688 176.688 176.325 0.363 RESID 43 (P): CA 65.206 65.206 64.229 0.977 RESID 43 (P): CB 30.767 30.767 31.597 -0.830 RESID 44 (W): N 113.805 113.805 114.255 -0.450 RESID 44 (W): HA 4.361 4.361 4.560 -0.199 RESID 44 (W): C 176.982 176.982 175.699 1.283 RESID 44 (W): CA 61.758 61.758 57.038 4.721 RESID 44 (W): CB 27.771 27.771 28.710 -0.939 RESID 44 (W): H 6.632 6.632 7.810 -1.178 RESID 45 (F): N 123.019 123.019 113.755 9.264 RESID 45 (F): HA 4.043 4.043 4.171 -0.128 RESID 45 (F): CA 62.990 62.990 58.107 4.883 RESID 45 (F): CB 35.109 35.109 35.821 -0.712 RESID 45 (F): H 7.302 7.302 7.173 0.129 RESID 46 (P): HA 4.015 4.015 3.927 0.088 RESID 46 (P): C 176.462 176.462 177.337 -0.875 RESID 46 (P): CA 64.582 64.582 64.764 -0.182 RESID 46 (P): CB 30.254 30.254 31.253 -0.999 RESID 47 (Q): N 114.404 114.404 116.398 -1.994 RESID 47 (Q): HA 3.941 3.941 3.913 0.028 RESID 47 (Q): C 177.234 177.234 177.015 0.219 RESID 47 (Q): CA 58.328 58.328 58.740 -0.412 RESID 47 (Q): CB 28.471 28.471 28.350 0.121 RESID 47 (Q): H 6.544 6.544 8.239 -1.695 RESID 48 (E): N 117.356 117.356 116.942 0.414 RESID 48 (E): HA 4.085 4.085 4.236 -0.151 RESID 48 (E): C 179.130 179.130 176.840 2.290 RESID 48 (E): CA 58.215 58.215 55.882 2.333 RESID 48 (E): CB 29.247 29.247 31.155 -1.908 RESID 48 (E): H 7.710 7.710 7.877 -0.167 RESID 49 (G): N 105.456 105.456 108.973 -3.517 RESID 49 (G): C 171.006 171.006 173.275 -2.269 RESID 49 (G): CA 47.085 47.085 45.317 1.768 RESID 49 (G): H 7.296 7.296 7.853 -0.557 RESID 50 (T): N 114.015 114.015 114.426 -0.411 RESID 50 (T): HA 4.248 4.248 4.630 -0.382 RESID 50 (T): CA 61.830 61.830 59.443 2.387 RESID 50 (T): CB 70.692 70.692 71.285 -0.593 RESID 50 (T): H 7.599 7.599 7.431 0.168 RESID 51 (I): HA 4.135 4.135 4.505 -0.370 RESID 51 (I): C 172.608 172.608 174.686 -2.078 RESID 51 (I): CA 59.075 59.075 61.045 -1.970 RESID 51 (I): CB 35.416 35.416 39.823 -4.407 RESID 52 (D): N 121.859 121.859 125.589 -3.730 RESID 52 (D): HA 4.625 4.625 4.981 -0.356 RESID 52 (D): C 175.770 175.770 175.583 0.187 RESID 52 (D): CA 51.634 51.634 53.319 -1.685 RESID 52 (D): CB 42.528 42.528 42.407 0.121 RESID 52 (D): H 7.176 7.176 9.433 -2.257 RESID 53 (I): N 119.549 119.549 123.182 -3.633 RESID 53 (I): HA 4.150 4.150 4.382 -0.232 RESID 53 (I): C 176.961 176.961 177.573 -0.612 RESID 53 (I): CA 61.899 61.899 62.790 -0.891 RESID 53 (I): CB 37.700 37.700 38.764 -1.064 RESID 53 (I): H 8.777 8.777 8.704 0.073 RESID 54 (K): N 123.515 123.515 121.347 2.168 RESID 54 (K): HA 4.116 4.116 4.236 -0.120 RESID 54 (K): C 180.448 180.448 178.631 1.817 RESID 54 (K): CA 59.934 59.934 59.349 0.585 RESID 54 (K): CB 31.875 31.875 32.335 -0.460 RESID 54 (K): H 8.106 8.106 8.406 -0.300 RESID 55 (R): N 120.371 120.371 119.510 0.861 RESID 55 (R): HA 4.422 4.422 4.030 0.392 RESID 55 (R): C 179.159 179.159 178.128 1.031 RESID 55 (R): CA 59.726 59.726 59.155 0.571 RESID 55 (R): CB 37.368 37.368 29.672 7.696 RESID 55 (R): H 9.183 9.183 8.654 0.529 RESID 56 (W): N 120.755 120.755 119.997 0.758 RESID 56 (W): HA 4.747 4.747 3.851 0.896 RESID 56 (W): C 179.954 179.954 177.162 2.792 RESID 56 (W): CA 60.105 60.105 59.586 0.519 RESID 56 (W): CB 29.997 29.997 28.943 1.054 RESID 56 (W): H 8.927 8.927 8.342 0.585 RESID 57 (R): N 122.194 122.194 119.760 2.434 RESID 57 (R): HA 4.406 4.406 3.542 0.864 RESID 57 (R): C 178.101 178.101 178.422 -0.321 RESID 57 (R): CA 60.198 60.198 59.233 0.965 RESID 57 (R): CB 29.585 29.585 29.900 -0.315 RESID 57 (R): H 9.220 9.220 7.439 1.781 RESID 58 (R): N 120.674 120.674 119.258 1.416 RESID 58 (R): HA 4.186 4.186 3.917 0.269 RESID 58 (R): C 179.445 179.445 178.417 1.028 RESID 58 (R): CA 59.832 59.832 59.795 0.037 RESID 58 (R): CB 29.753 29.753 29.946 -0.193 RESID 58 (R): H 7.605 7.605 7.463 0.142 RESID 59 (V): N 121.833 121.833 119.012 2.821 RESID 59 (V): HA 3.675 3.675 3.794 -0.119 RESID 59 (V): C 176.565 176.565 177.586 -1.021 RESID 59 (V): CA 65.920 65.920 65.836 0.084 RESID 59 (V): CB 30.785 30.785 31.058 -0.273 RESID 59 (V): H 7.819 7.819 7.450 0.369 RESID 60 (G): N 106.521 106.521 107.285 -0.764 RESID 60 (G): C 175.923 175.923 175.778 0.145 RESID 60 (G): CA 45.982 45.982 47.042 -1.060 RESID 60 (G): H 7.540 7.540 7.715 -0.175 RESID 61 (D): N 123.066 123.066 123.464 -0.398 RESID 61 (D): HA 4.261 4.261 4.560 -0.299 RESID 61 (D): C 178.537 178.537 178.623 -0.086 RESID 61 (D): CA 56.907 56.907 56.910 -0.003 RESID 61 (D): CB 39.654 39.654 40.417 -0.763 RESID 61 (D): H 8.197 8.197 8.447 -0.250 RESID 62 (C): N 121.005 121.005 119.053 1.952 RESID 62 (C): C 177.083 177.083 177.150 -0.067 RESID 62 (C): CA 62.380 62.380 64.857 -2.477 RESID 62 (C): CB 26.011 26.011 27.224 -1.213 RESID 62 (C): H 7.858 7.858 8.280 -0.422 RESID 63 (F): N 119.362 119.362 118.821 0.541 RESID 63 (F): HA 4.117 4.117 4.288 -0.171 RESID 63 (F): C 178.081 178.081 178.061 0.020 RESID 63 (F): CA 57.843 57.843 62.042 -4.199 RESID 63 (F): CB 36.605 36.605 38.429 -1.824 RESID 63 (F): H 8.530 8.530 8.224 0.306 RESID 64 (Q): N 118.829 118.829 120.243 -1.414 RESID 64 (Q): HA 4.199 4.199 4.003 0.196 RESID 64 (Q): C 177.645 177.645 177.886 -0.241 RESID 64 (Q): CA 59.094 59.094 59.391 -0.297 RESID 64 (Q): CB 28.337 28.337 28.564 -0.227 RESID 64 (Q): H 8.236 8.236 8.641 -0.405 RESID 65 (D): N 120.234 120.234 120.617 -0.383 RESID 65 (D): HA 4.481 4.481 4.328 0.153 RESID 65 (D): CA 57.301 57.301 57.093 0.208 RESID 65 (D): CB 40.773 40.773 40.533 0.240 RESID 65 (D): H 8.257 8.257 8.318 -0.061 RESID 66 (Y): HA 4.598 4.598 4.184 0.414 RESID 66 (Y): C 178.524 178.524 178.056 0.468 RESID 66 (Y): CA 60.355 60.355 61.614 -1.259 RESID 66 (Y): CB 37.796 37.796 38.542 -0.746 RESID 67 (Y): N 122.741 122.741 119.081 3.660 RESID 67 (Y): HA 4.044 4.044 4.393 -0.349 RESID 67 (Y): C 178.220 178.220 178.120 0.100 RESID 67 (Y): CA 61.726 61.726 61.530 0.196 RESID 67 (Y): CB 38.932 38.932 38.919 0.013 RESID 67 (Y): H 9.083 9.083 8.408 0.675 RESID 68 (N): N 118.530 118.530 118.416 0.114 RESID 68 (N): HA 4.378 4.378 4.368 0.010 RESID 68 (N): C 176.633 176.633 177.303 -0.670 RESID 68 (N): CA 55.293 55.293 56.012 -0.719 RESID 68 (N): CB 37.860 37.860 37.986 -0.126 RESID 68 (N): H 8.796 8.796 8.689 0.107 RESID 69 (T): N 114.328 114.328 112.948 1.380 RESID 69 (T): HA 3.872 3.872 3.893 -0.021 RESID 69 (T): C 174.832 174.832 175.493 -0.661 RESID 69 (T): CA 65.224 65.224 65.064 0.160 RESID 69 (T): CB 69.484 69.484 68.281 1.203 RESID 69 (T): H 7.960 7.960 7.689 0.271 RESID 70 (F): N 118.107 118.107 120.067 -1.960 RESID 70 (F): HA 4.626 4.626 4.547 0.079 RESID 70 (F): C 176.495 176.495 175.489 1.006 RESID 70 (F): CA 58.409 58.409 57.590 0.820 RESID 70 (F): CB 40.742 40.742 38.487 2.255 RESID 70 (F): H 8.591 8.591 7.292 1.299 RESID 71 (G): N 109.309 109.309 109.399 -0.090 RESID 71 (G): CA 44.684 44.684 44.911 -0.227 RESID 71 (G): H 7.893 7.893 8.174 -0.281 RESID 72 (P): HA 4.691 4.691 4.450 0.241 RESID 72 (P): C 177.772 177.772 176.684 1.088 RESID 72 (P): CA 63.458 63.458 62.378 1.080 RESID 72 (P): CB 31.823 31.823 32.332 -0.509 RESID 73 (E): N 117.421 117.421 123.985 -6.564 RESID 73 (E): HA 4.061 4.061 4.256 -0.195 RESID 73 (E): C 177.236 177.236 177.138 0.098 RESID 73 (E): CA 58.570 58.570 58.162 0.408 RESID 73 (E): CB 28.853 28.853 29.946 -1.093 RESID 73 (E): H 8.595 8.595 8.880 -0.285 RESID 74 (K): N 116.846 116.846 118.525 -1.679 RESID 74 (K): HA 4.381 4.381 4.248 0.133 RESID 74 (K): C 175.662 175.662 176.757 -1.095 RESID 74 (K): CA 55.263 55.263 56.443 -1.180 RESID 74 (K): CB 33.891 33.891 32.373 1.518 RESID 74 (K): H 7.493 7.493 8.376 -0.883 RESID 75 (V): N 118.056 118.056 121.029 -2.973 RESID 75 (V): HA 4.423 4.423 4.042 0.381 RESID 75 (V): CA 58.438 58.438 62.114 -3.676 RESID 75 (V): CB 33.763 33.763 31.060 2.703 RESID 75 (V): H 7.342 7.342 8.374 -1.032 RESID 76 (P): HA 4.585 4.585 4.416 0.169 RESID 76 (P): C 178.543 178.543 177.741 0.802 RESID 76 (P): CA 61.911 61.911 63.126 -1.215 RESID 76 (P): CB 32.035 32.035 32.214 -0.179 RESID 77 (V): N 119.825 119.825 124.535 -4.710 RESID 77 (V): HA 3.921 3.921 3.997 -0.076 RESID 77 (V): CA 65.316 65.316 65.090 0.226 RESID 77 (V): CB 31.316 31.316 31.540 -0.224 RESID 77 (V): H 8.604 8.604 8.671 -0.067 RESID 78 (T): N 109.390 109.390 112.199 -2.809 RESID 78 (T): HA 3.914 3.914 4.159 -0.245 RESID 78 (T): C 175.732 175.732 176.037 -0.305 RESID 78 (T): CA 62.803 62.803 65.512 -2.709 RESID 78 (T): CB 68.357 68.357 68.303 0.054 RESID 78 (T): H 7.380 7.380 8.380 -1.000 RESID 79 (A): N 123.661 123.661 124.133 -0.472 RESID 79 (A): HA 4.001 4.001 4.260 -0.259 RESID 79 (A): C 179.527 179.527 179.605 -0.078 RESID 79 (A): CA 55.091 55.091 54.927 0.164 RESID 79 (A): CB 17.561 17.561 18.300 -0.739 RESID 79 (A): H 7.811 7.811 7.707 0.104 RESID 80 (F): N 114.258 114.258 118.996 -4.738 RESID 80 (F): HA 4.452 4.452 4.389 0.063 RESID 80 (F): C 178.586 178.586 177.398 1.188 RESID 80 (F): CA 61.656 61.656 60.678 0.978 RESID 80 (F): CB 37.694 37.694 39.300 -1.607 RESID 80 (F): H 7.306 7.306 8.934 -1.628 RESID 81 (S): N 116.865 116.865 116.598 0.267 RESID 81 (S): CA 61.824 61.824 61.797 0.027 RESID 81 (S): H 7.733 7.733 7.837 -0.104 RESID 82 (Y): N 121.932 121.932 122.076 -0.144 RESID 82 (Y): HA 4.133 4.133 4.118 0.015 RESID 82 (Y): C 177.701 177.701 177.618 0.083 RESID 82 (Y): CA 60.027 60.027 62.195 -2.168 RESID 82 (Y): CB 34.104 34.104 38.210 -4.106 RESID 82 (Y): H 8.151 8.151 8.281 -0.130 RESID 83 (W): N 120.817 120.817 120.601 0.216 RESID 83 (W): HA 4.436 4.436 4.327 0.109 RESID 83 (W): CA 63.975 63.975 62.366 1.609 RESID 83 (W): CB 28.557 28.557 29.354 -0.797 RESID 83 (W): H 8.645 8.645 8.390 0.255 RESID 84 (N): HA 4.230 4.230 3.962 0.268 RESID 84 (N): C 176.140 176.140 177.390 -1.250 RESID 84 (N): CA 56.683 56.683 56.537 0.146 RESID 84 (N): CB 39.116 39.116 38.051 1.065 RESID 85 (L): N 121.884 121.884 121.582 0.302 RESID 85 (L): HA 4.054 4.054 4.023 0.031 RESID 85 (L): C 178.369 178.369 177.938 0.431 RESID 85 (L): CA 58.228 58.228 57.830 0.398 RESID 85 (L): CB 41.576 41.576 41.831 -0.256 RESID 85 (L): H 7.751 7.751 7.679 0.072 RESID 86 (I): N 116.825 116.825 119.111 -2.286 RESID 86 (I): HA 3.462 3.462 3.549 -0.087 RESID 86 (I): C 176.809 176.809 177.917 -1.108 RESID 86 (I): CA 61.345 61.345 65.436 -4.091 RESID 86 (I): CB 34.099 34.099 37.649 -3.550 RESID 86 (I): H 7.952 7.952 8.567 -0.615 RESID 87 (K): N 121.846 121.846 120.263 1.583 RESID 87 (K): HA 3.231 3.231 3.685 -0.454 RESID 87 (K): C 177.221 177.221 178.124 -0.903 RESID 87 (K): CA 60.033 60.033 59.478 0.555 RESID 87 (K): CB 31.005 31.005 31.759 -0.754 RESID 87 (K): H 7.876 7.876 7.696 0.180 RESID 88 (E): N 116.331 116.331 119.143 -2.812 RESID 88 (E): HA 3.861 3.861 4.122 -0.261 RESID 88 (E): C 178.810 178.810 178.686 0.124 RESID 88 (E): CA 58.949 58.949 58.218 0.731 RESID 88 (E): CB 29.221 29.221 28.921 0.300 RESID 88 (E): H 7.679 7.679 7.502 0.177 RESID 89 (L): N 118.090 118.090 122.106 -4.016 RESID 89 (L): HA 3.909 3.909 4.040 -0.131 RESID 89 (L): CA 57.688 57.688 57.953 -0.265 RESID 89 (L): CB 41.436 41.436 41.481 -0.045 RESID 89 (L): H 7.441 7.441 8.181 -0.740 RESID 90 (I): HA 3.344 3.344 3.681 -0.337 RESID 90 (I): CA 65.082 65.082 64.550 0.532 RESID 90 (I): CB 37.556 37.556 37.889 -0.333 RESID 91 (D): HA 3.894 3.894 4.390 -0.496 RESID 91 (D): CA 57.678 57.678 55.964 1.714 RESID 91 (D): CB 40.546 40.546 40.801 -0.255 RESID 92 (K): N 119.422 119.422 119.453 -0.031 RESID 92 (K): CA 54.600 54.600 56.253 -1.653 RESID 92 (K): CB 32.014 32.014 32.959 -0.945 RESID 92 (K): H 7.903 7.903 7.769 0.134 RESID 93 (K): HA 4.541 4.541 4.132 0.409 RESID 93 (K): CA 55.202 55.202 57.620 -2.418 RESID 93 (K): CB 31.758 31.758 31.627 0.131 RESID 94 (E): N 115.922 115.922 118.226 -2.304 RESID 94 (E): HA 4.283 4.283 4.152 0.131 RESID 94 (E): C 175.613 175.613 177.209 -1.596 RESID 94 (E): CA 56.296 56.296 57.837 -1.542 RESID 94 (E): CB 29.415 29.415 29.779 -0.364 RESID 94 (E): H 8.140 8.140 8.191 -0.051 RESID 95 (V): N 121.304 121.304 117.032 4.272 RESID 95 (V): HA 3.773 3.773 3.987 -0.214 RESID 95 (V): CA 62.257 62.257 61.648 0.609 RESID 95 (V): CB 32.047 32.047 31.757 0.290 RESID 95 (V): H 8.003 8.003 7.381 0.622 RESID 96 (N): H 7.518 7.518 8.041 -0.523 RESID 97 (P): HA 4.319 4.319 4.133 0.186 RESID 97 (P): C 179.088 179.088 177.798 1.290 RESID 97 (P): CA 64.963 64.963 65.217 -0.254 RESID 97 (P): CB 32.035 32.035 31.599 0.436 RESID 98 (Q): N 117.793 117.793 116.127 1.666 RESID 98 (Q): HA 3.952 3.952 4.143 -0.191 RESID 98 (Q): C 179.272 179.272 177.892 1.380 RESID 98 (Q): CA 55.691 55.691 58.591 -2.900 RESID 98 (Q): CB 28.378 28.378 27.610 0.768 RESID 98 (Q): H 8.351 8.351 8.610 -0.259 RESID 99 (V): N 121.247 121.247 120.162 1.085 RESID 99 (V): HA 3.440 3.440 3.879 -0.439 RESID 99 (V): CA 67.776 67.776 65.241 2.535 RESID 99 (V): CB 31.574 31.574 31.335 0.239 RESID 99 (V): H 7.901 7.901 7.842 0.059 RESID 101 (A): HA 4.218 4.218 4.041 0.177 RESID 101 (A): C 179.599 179.599 179.221 0.378 RESID 101 (A): CA 54.685 54.685 54.828 -0.143 RESID 101 (A): CB 17.562 17.562 17.832 -0.270 RESID 102 (A): N 119.533 119.533 121.019 -1.486 RESID 102 (A): HA 4.005 4.005 4.035 -0.030 RESID 102 (A): C 180.970 180.970 179.165 1.805 RESID 102 (A): CA 55.013 55.013 54.143 0.870 RESID 102 (A): CB 17.422 17.422 18.268 -0.846 RESID 102 (A): H 7.559 7.559 7.630 -0.071 RESID 103 (V): N 122.669 122.669 117.602 5.067 RESID 103 (V): HA 4.087 4.087 3.593 0.494 RESID 103 (V): C 175.666 175.666 176.037 -0.371 RESID 103 (V): CA 61.850 61.850 64.034 -2.184 RESID 103 (V): CB 32.576 32.576 31.421 1.155 RESID 103 (V): H 8.851 8.851 7.609 1.242 RESID 104 (A): N 128.048 128.048 121.291 6.757 RESID 104 (A): HA 4.288 4.288 3.979 0.309 RESID 104 (A): C 177.344 177.344 178.715 -1.371 RESID 104 (A): CA 52.194 52.194 54.284 -2.090 RESID 104 (A): CB 19.021 19.021 18.707 0.314 RESID 104 (A): H 8.374 8.374 7.678 0.696 RESID 105 (Q): N 120.285 120.285 116.199 4.086 RESID 105 (Q): HA 4.281 4.281 4.022 0.259 RESID 105 (Q): CA 55.656 55.656 57.550 -1.894 RESID 105 (Q): CB 32.581 32.581 29.071 3.510 RESID 105 (Q): H 8.374 8.374 7.557 0.817 RESID 106 (T): HA 4.293 4.293 4.395 -0.102 RESID 106 (T): C 174.384 174.384 173.576 0.808 RESID 106 (T): CA 61.663 61.663 61.640 0.023 RESID 106 (T): CB 69.458 69.458 69.890 -0.432 RESID 107 (E): N 122.744 122.744 125.451 -2.707 RESID 107 (E): HA 4.241 4.241 4.241 -0.000 RESID 107 (E): C 176.331 176.331 176.316 0.015 RESID 107 (E): CA 56.621 56.621 56.518 0.103 RESID 107 (E): CB 30.004 30.004 30.258 -0.254 RESID 107 (E): H 8.415 8.415 8.475 -0.060 RESID 108 (E): N 121.993 121.993 120.171 1.822 RESID 108 (E): HA 4.184 4.184 4.480 -0.296 RESID 108 (E): C 176.404 176.404 177.502 -1.098 RESID 108 (E): CA 56.721 56.721 55.536 1.185 RESID 108 (E): CB 29.770 29.770 30.721 -0.951 RESID 108 (E): H 8.334 8.334 8.602 -0.268 RESID 109 (I): N 122.204 122.204 119.784 2.420 RESID 109 (I): HA 4.052 4.052 3.874 0.178 RESID 109 (I): C 176.261 176.261 175.342 0.919 RESID 109 (I): CA 61.245 61.245 62.828 -1.583 RESID 109 (I): CB 38.157 38.157 37.796 0.361 RESID 109 (I): H 8.068 8.068 8.601 -0.533 RESID 110 (L): N 125.608 125.608 120.156 5.452 RESID 110 (L): HA 4.295 4.295 4.676 -0.381 RESID 110 (L): C 177.275 177.275 176.424 0.851 RESID 110 (L): CA 55.103 55.103 53.657 1.446 RESID 110 (L): CB 41.929 41.929 40.980 0.949 RESID 110 (L): H 8.187 8.187 7.429 0.758 RESID 111 (K): N 122.154 122.154 119.542 2.612 RESID 111 (K): HA 4.278 4.278 4.262 0.016 RESID 111 (K): C 176.606 176.606 176.316 0.290 RESID 111 (K): CA 56.125 56.125 57.511 -1.386 RESID 111 (K): CB 32.423 32.423 32.897 -0.474 RESID 111 (K): H 8.206 8.206 7.444 0.762 RESID 112 (S): N 116.381 116.381 116.003 0.378 RESID 112 (S): HA 4.395 4.395 4.296 0.099 RESID 112 (S): C 175.168 175.168 173.670 1.498 RESID 112 (S): CA 58.456 58.456 57.555 0.901 RESID 112 (S): CB 63.495 63.495 64.695 -1.200 RESID 112 (S): H 8.217 8.217 8.349 -0.132 RESID 113 (N): N 119.799 119.799 119.686 0.113 RESID 113 (N): HA 4.699 4.699 4.621 0.078 RESID 113 (N): C 175.552 175.552 173.806 1.746 RESID 113 (N): CA 53.592 53.592 53.949 -0.357 RESID 113 (N): CB 38.772 38.772 38.114 0.658 RESID 113 (N): H 7.950 7.950 8.387 -0.437 RESID 114 (S): N 115.430 115.430 109.294 6.136 RESID 114 (S): HA 4.382 4.382 4.053 0.329 RESID 114 (S): C 174.558 174.558 173.401 1.157 RESID 114 (S): CA 58.919 58.919 58.838 0.081 RESID 114 (S): CB 63.494 63.494 62.477 1.018 RESID 114 (S): H 7.970 7.970 8.286 -0.316 RESID 115 (Q): N 121.973 121.973 122.025 -0.052 RESID 115 (Q): HA 4.347 4.347 4.576 -0.229 RESID 115 (Q): C 176.246 176.246 175.870 0.376 RESID 115 (Q): CA 56.036 56.036 54.556 1.480 RESID 115 (Q): CB 29.196 29.196 31.843 -2.647 RESID 115 (Q): H 8.382 8.382 7.962 0.420 RESID 116 (T): N 114.701 114.701 115.697 -0.996 RESID 116 (T): HA 4.238 4.238 4.102 0.136 RESID 116 (T): C 174.276 174.276 174.829 -0.553 RESID 116 (T): CA 62.221 62.221 63.983 -1.762 RESID 116 (T): CB 69.405 69.405 69.230 0.175 RESID 116 (T): H 8.070 8.070 8.514 -0.444 RESID 117 (D): N 122.566 122.566 119.752 2.814 RESID 117 (D): HA 4.575 4.575 4.635 -0.060 RESID 117 (D): C 176.241 176.241 175.827 0.414 RESID 117 (D): CA 54.286 54.286 53.799 0.487 RESID 117 (D): CB 40.609 40.609 41.500 -0.891 RESID 117 (D): H 8.288 8.288 8.129 0.159 RESID 118 (L): N 122.118 122.118 121.451 0.667 RESID 118 (L): HA 4.163 4.163 4.116 0.047 RESID 118 (L): C 177.637 177.637 177.552 0.085 RESID 118 (L): CA 55.475 55.475 55.292 0.183 RESID 118 (L): CB 41.964 41.964 41.856 0.108 RESID 118 (L): H 8.088 8.088 8.343 -0.255 RESID 119 (E): N 119.527 119.527 119.376 0.151 RESID 119 (E): HA 4.086 4.086 4.024 0.062 RESID 119 (E): C 176.265 176.265 175.607 0.658 RESID 119 (E): CA 56.569 56.569 58.175 -1.606 RESID 119 (E): CB 29.486 29.486 30.058 -0.572 RESID 119 (E): H 8.134 8.134 8.409 -0.275 RESID 120 (H): N 118.076 118.076 116.024 2.052 RESID 120 (H): HA 4.485 4.485 4.838 -0.353 RESID 120 (H): CA 55.422 55.422 54.976 0.446 RESID 120 (H): CB 28.628 28.628 31.005 -2.377 RESID 120 (H): H 8.134 8.134 7.655 0.479 RESID 121 (H): N 119.323 119.323 120.225 -0.902 RESID 121 (H): HA 4.242 4.242 4.783 -0.541 RESID 121 (H): CA 56.732 56.732 55.377 1.355 RESID 121 (H): H 8.372 8.372 8.478 -0.106 RESID 122 (H): N 126.032 126.032 121.510 4.522 RESID 122 (H): CA 57.036 57.036 55.859 1.177 RESID 122 (H): CB 29.923 29.923 31.777 -1.854 RESID 122 (H): H 7.900 7.900 8.762 -0.862 RESID 123 (H): N 121.012 121.012 122.508 -1.496 RESID 123 (H): HA 4.595 4.595 4.439 0.155 RESID 123 (H): CA 55.372 55.372 57.935 -2.563 RESID 123 (H): CB 29.165 29.165 30.494 -1.329 RESID 123 (H): H 8.595 8.595 8.831 -0.236 RESID 124 (H): N 120.343 120.343 117.799 2.544 RESID 124 (H): CA 57.380 57.380 55.642 1.738 RESID 124 (H): CB 35.491 35.491 30.617 4.874 RESID 124 (H): H 8.558 8.558 8.262 0.296 N HA C CA CB H RESID 4 (E): -0.060 ----- -3.161 1.381 0.199 -0.245 RESID 5 (L): -6.900 -0.236 0.263 0.041 -0.835 0.357 RESID 6 (S): -4.903 0.069 1.654 -1.760 0.631 0.325 RESID 7 (Q): -2.460 -0.019 ----- -0.365 ----- 0.134 RESID 8 (H): ----- ----- 1.221 ----- ----- ----- RESID 9 (E): 1.564 -0.000 -0.798 -1.379 -0.463 -0.211 RESID 10 (R): -0.123 0.108 0.158 -0.654 -1.196 1.253 RESID 11 (Y): 0.373 0.108 -1.001 -0.529 -0.239 -0.834 RESID 12 (V): 1.023 -0.410 -1.053 0.468 -0.373 0.720 RESID 13 (E): -0.053 0.326 -3.274 -3.111 -1.115 0.744 RESID 14 (Q): -0.810 -0.452 ----- -3.979 1.375 -0.991 RESID 15 (L): ----- 0.160 ----- 0.913 -0.083 ----- RESID 16 (K): ----- -0.124 -1.684 1.009 0.102 ----- RESID 17 (Q): -1.035 -0.148 ----- -0.013 -0.803 0.247 RESID 18 (A): ----- -0.191 -0.065 0.036 -0.510 ----- RESID 19 (L): -0.192 -0.132 -3.427 1.112 -0.937 0.788 RESID 20 (K): -2.386 ----- -1.087 1.157 ----- 0.818 RESID 21 (T): 4.536 -0.044 -0.403 0.955 -0.042 0.296 RESID 22 (R): -1.588 0.145 -0.340 -0.880 0.598 -0.500 RESID 23 (G): 1.951 ----- 0.103 0.669 ----- 0.110 RESID 24 (V): -1.101 -0.223 0.638 1.343 -1.638 0.265 RESID 25 (K): 4.442 -0.282 0.678 0.237 -1.623 0.262 RESID 26 (V): 0.443 -0.357 -0.511 0.584 0.987 -0.726 RESID 27 (K): -0.169 -0.374 ----- 1.220 -3.963 0.373 RESID 28 (Y): ----- ----- ----- -5.433 -0.338 ----- RESID 29 (A): -0.397 -0.357 0.439 0.274 0.417 0.015 RESID 30 (D): -2.362 -0.078 -0.158 -1.260 -0.407 -1.968 RESID 31 (L): 2.935 -0.795 ----- -1.384 -1.220 -0.051 RESID 32 (L): ----- -0.354 -0.350 0.000 -0.638 ----- RESID 33 (K): -1.275 -0.009 0.962 -0.087 -1.165 -0.793 RESID 34 (F): 1.883 ----- ----- -1.634 ----- -1.255 RESID 35 (F): ----- -0.292 -1.100 -0.007 -1.934 ----- RESID 36 (D): 0.118 ----- -1.628 1.669 -1.248 0.395 RESID 37 (F): 1.908 ----- 1.699 1.171 -0.661 -0.490 RESID 38 (V): 8.308 0.021 -1.252 2.204 -0.659 0.640 RESID 39 (K): -0.993 -0.323 -1.699 0.117 -0.442 0.026 RESID 40 (D): -2.104 -0.182 ----- -0.083 -0.029 0.391 RESID 41 (T): 1.048 ----- 0.040 ----- ----- -0.335 RESID 42 (C): -1.761 ----- ----- -2.524 2.873 -1.200 RESID 43 (P): ----- 0.190 0.363 0.977 -0.830 ----- RESID 44 (W): -0.450 -0.199 1.283 4.721 -0.939 -1.178 RESID 45 (F): 9.264 -0.128 ----- 4.883 -0.712 0.129 RESID 46 (P): ----- 0.088 -0.875 -0.182 -0.999 ----- RESID 47 (Q): -1.994 0.028 0.219 -0.412 0.121 -1.695 RESID 48 (E): 0.414 -0.151 2.290 2.333 -1.908 -0.167 RESID 49 (G): -3.517 ----- -2.269 1.768 ----- -0.557 RESID 50 (T): -0.411 -0.382 ----- 2.387 -0.593 0.168 RESID 51 (I): ----- -0.370 -2.078 -1.970 -4.407 ----- RESID 52 (D): -3.730 -0.356 0.187 -1.685 0.121 -2.257 RESID 53 (I): -3.633 -0.232 -0.612 -0.891 -1.064 0.073 RESID 54 (K): 2.168 -0.120 1.817 0.585 -0.460 -0.300 RESID 55 (R): 0.861 0.392 1.031 0.571 7.696 0.529 RESID 56 (W): 0.758 0.896 2.792 0.519 1.054 0.585 RESID 57 (R): 2.434 0.864 -0.321 0.965 -0.315 1.781 RESID 58 (R): 1.416 0.269 1.028 0.037 -0.193 0.142 RESID 59 (V): 2.821 -0.119 -1.021 0.084 -0.273 0.369 RESID 60 (G): -0.764 ----- 0.145 -1.060 ----- -0.175 RESID 61 (D): -0.398 -0.299 -0.086 -0.003 -0.763 -0.250 RESID 62 (C): 1.952 ----- -0.067 -2.477 -1.213 -0.422 RESID 63 (F): 0.541 -0.171 0.020 -4.199 -1.824 0.306 RESID 64 (Q): -1.414 0.196 -0.241 -0.297 -0.227 -0.405 RESID 65 (D): -0.383 0.153 ----- 0.208 0.240 -0.061 RESID 66 (Y): ----- 0.414 0.468 -1.259 -0.746 ----- RESID 67 (Y): 3.660 -0.349 0.100 0.196 0.013 0.675 RESID 68 (N): 0.114 0.010 -0.670 -0.719 -0.126 0.107 RESID 69 (T): 1.380 -0.021 -0.661 0.160 1.203 0.271 RESID 70 (F): -1.960 0.079 1.006 0.820 2.255 1.299 RESID 71 (G): -0.090 ----- ----- -0.227 ----- -0.281 RESID 72 (P): ----- 0.241 1.088 1.080 -0.509 ----- RESID 73 (E): -6.564 -0.195 0.098 0.408 -1.093 -0.285 RESID 74 (K): -1.679 0.133 -1.095 -1.180 1.518 -0.883 RESID 75 (V): -2.973 0.381 ----- -3.676 2.703 -1.032 RESID 76 (P): ----- 0.169 0.802 -1.215 -0.179 ----- RESID 77 (V): -4.710 -0.076 ----- 0.226 -0.224 -0.067 RESID 78 (T): -2.809 -0.245 -0.305 -2.709 0.054 -1.000 RESID 79 (A): -0.472 -0.259 -0.078 0.164 -0.739 0.104 RESID 80 (F): -4.738 0.063 1.188 0.978 -1.607 -1.628 RESID 81 (S): 0.267 ----- ----- 0.027 ----- -0.104 RESID 82 (Y): -0.144 0.015 0.083 -2.168 -4.106 -0.130 RESID 83 (W): 0.216 0.109 ----- 1.609 -0.797 0.255 RESID 84 (N): ----- 0.268 -1.250 0.146 1.065 ----- RESID 85 (L): 0.302 0.031 0.431 0.398 -0.256 0.072 RESID 86 (I): -2.286 -0.087 -1.108 -4.091 -3.550 -0.615 RESID 87 (K): 1.583 -0.454 -0.903 0.555 -0.754 0.180 RESID 88 (E): -2.812 -0.261 0.124 0.731 0.300 0.177 RESID 89 (L): -4.016 -0.131 ----- -0.265 -0.045 -0.740 RESID 90 (I): ----- -0.337 ----- 0.532 -0.333 ----- RESID 91 (D): ----- -0.496 ----- 1.714 -0.255 ----- RESID 92 (K): -0.031 ----- ----- -1.653 -0.945 0.134 RESID 93 (K): ----- 0.409 ----- -2.418 0.131 ----- RESID 94 (E): -2.304 0.131 -1.596 -1.542 -0.364 -0.051 RESID 95 (V): 4.272 -0.214 ----- 0.609 0.290 0.622 RESID 96 (N): ----- ----- ----- ----- ----- -0.523 RESID 97 (P): ----- 0.186 1.290 -0.254 0.436 ----- RESID 98 (Q): 1.666 -0.191 1.380 -2.900 0.768 -0.259 RESID 99 (V): 1.085 -0.439 ----- 2.535 0.239 0.059 RESID 101 (A): ----- 0.177 0.378 -0.143 -0.270 ----- RESID 102 (A): -1.486 -0.030 1.805 0.870 -0.846 -0.071 RESID 103 (V): 5.067 0.494 -0.371 -2.184 1.155 1.242 RESID 104 (A): 6.757 0.309 -1.371 -2.090 0.314 0.696 RESID 105 (Q): 4.086 0.259 ----- -1.894 3.510 0.817 RESID 106 (T): ----- -0.102 0.808 0.023 -0.432 ----- RESID 107 (E): -2.707 -0.000 0.015 0.103 -0.254 -0.060 RESID 108 (E): 1.822 -0.296 -1.098 1.185 -0.951 -0.268 RESID 109 (I): 2.420 0.178 0.919 -1.583 0.361 -0.533 RESID 110 (L): 5.452 -0.381 0.851 1.446 0.949 0.758 RESID 111 (K): 2.612 0.016 0.290 -1.386 -0.474 0.762 RESID 112 (S): 0.378 0.099 1.498 0.901 -1.200 -0.132 RESID 113 (N): 0.113 0.078 1.746 -0.357 0.658 -0.437 RESID 114 (S): 6.136 0.329 1.157 0.081 1.018 -0.316 RESID 115 (Q): -0.052 -0.229 0.376 1.480 -2.647 0.420 RESID 116 (T): -0.996 0.136 -0.553 -1.762 0.175 -0.444 RESID 117 (D): 2.814 -0.060 0.414 0.487 -0.891 0.159 RESID 118 (L): 0.667 0.047 0.085 0.183 0.108 -0.255 RESID 119 (E): 0.151 0.062 0.658 -1.606 -0.572 -0.275 RESID 120 (H): 2.052 -0.353 ----- 0.446 -2.377 0.479 RESID 121 (H): -0.902 -0.541 ----- 1.355 ----- -0.106 RESID 122 (H): 4.522 ----- ----- 1.177 -1.854 -0.862 RESID 123 (H): -1.496 0.155 ----- -2.563 -1.329 -0.236 RESID 124 (H): 2.544 ----- ----- 1.738 4.874 0.296 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 100 Average Difference: -0.242 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 107 Average Difference: 0.042 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 89 Average Difference: 0.031 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.644 ppm Count: 118 Average Difference: 0.154 +/- 1.643 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 108 Average Difference: 0.273 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 101 Average Difference: 0.060 +/- 0.680 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 120.392 1.836 RESID 3 (Q): HA 3.896 3.896 4.109 -0.213 RESID 3 (Q): C 178.672 178.672 178.078 0.594 RESID 3 (Q): CA 58.794 58.794 58.371 0.423 RESID 3 (Q): H 9.310 9.310 8.582 0.728 RESID 4 (E): N 119.529 119.529 119.937 -0.408 RESID 4 (E): C 175.504 175.504 178.789 -3.285 RESID 4 (E): CA 59.561 59.561 58.605 0.956 RESID 4 (E): CB 28.876 28.876 28.985 -0.109 RESID 4 (E): H 8.489 8.489 8.748 -0.260 RESID 5 (L): N 114.832 114.832 121.347 -6.515 RESID 5 (L): HA 3.716 3.716 4.006 -0.290 RESID 5 (L): C 178.276 178.276 177.685 0.591 RESID 5 (L): CA 57.813 57.813 57.861 -0.048 RESID 5 (L): CB 40.844 40.844 41.901 -1.057 RESID 5 (L): H 8.210 8.210 7.964 0.246 RESID 6 (S): N 109.726 109.726 113.724 -3.998 RESID 6 (S): HA 4.127 4.127 4.043 0.084 RESID 6 (S): C 178.508 178.508 176.880 1.628 RESID 6 (S): CA 60.401 60.401 61.488 -1.087 RESID 6 (S): CB 63.535 63.535 62.647 0.888 RESID 6 (S): H 8.247 8.247 7.871 0.376 RESID 7 (Q): N 117.203 117.203 120.795 -3.592 RESID 7 (Q): HA 4.026 4.026 4.108 -0.082 RESID 7 (Q): CA 58.474 58.474 58.162 0.312 RESID 7 (Q): H 8.719 8.719 8.659 0.060 RESID 8 (H): C 178.622 178.622 177.593 1.029 RESID 9 (E): N 120.357 120.357 118.823 1.534 RESID 9 (E): HA 3.969 3.969 4.025 -0.056 RESID 9 (E): C 178.408 178.408 179.234 -0.826 RESID 9 (E): CA 58.244 58.244 59.732 -1.488 RESID 9 (E): CB 29.013 29.013 29.520 -0.507 RESID 9 (E): H 7.701 7.701 7.934 -0.233 RESID 10 (R): N 118.791 118.791 118.793 -0.002 RESID 10 (R): HA 4.124 4.124 4.030 0.094 RESID 10 (R): C 178.599 178.599 178.520 0.079 RESID 10 (R): CA 58.633 58.633 59.197 -0.564 RESID 10 (R): CB 29.005 29.005 30.183 -1.179 RESID 10 (R): H 8.910 8.910 7.648 1.262 RESID 11 (Y): N 121.239 121.239 121.647 -0.408 RESID 11 (Y): HA 4.186 4.186 4.088 0.098 RESID 11 (Y): C 176.644 176.644 177.866 -1.222 RESID 11 (Y): CA 61.311 61.311 61.809 -0.498 RESID 11 (Y): CB 37.956 37.956 38.125 -0.169 RESID 11 (Y): H 7.562 7.562 8.329 -0.767 RESID 12 (V): N 119.249 119.249 119.045 0.204 RESID 12 (V): HA 3.119 3.119 3.437 -0.318 RESID 12 (V): C 177.275 177.275 178.035 -0.760 RESID 12 (V): CA 66.925 66.925 66.769 0.156 RESID 12 (V): CB 30.981 30.981 31.756 -0.775 RESID 12 (V): H 8.087 8.087 7.564 0.523 RESID 13 (E): N 119.569 119.569 117.730 1.839 RESID 13 (E): HA 4.213 4.213 3.931 0.282 RESID 13 (E): C 175.207 175.207 178.653 -3.446 RESID 13 (E): CA 55.971 55.971 59.006 -3.035 RESID 13 (E): CB 28.439 28.439 29.490 -1.051 RESID 13 (E): H 8.312 8.312 7.550 0.762 RESID 14 (Q): N 119.375 119.375 120.162 -0.787 RESID 14 (Q): HA 3.657 3.657 4.056 -0.399 RESID 14 (Q): CA 54.294 54.294 58.298 -4.004 RESID 14 (Q): CB 29.681 29.681 28.327 1.354 RESID 14 (Q): H 7.690 7.690 8.655 -0.965 RESID 15 (L): HA 3.865 3.865 3.758 0.107 RESID 15 (L): CA 58.177 58.177 57.357 0.820 RESID 15 (L): CB 40.693 40.693 40.862 -0.169 RESID 16 (K): HA 3.737 3.737 3.928 -0.191 RESID 16 (K): C 177.817 177.817 179.381 -1.564 RESID 16 (K): CA 60.352 60.352 59.442 0.910 RESID 16 (K): CB 32.106 32.106 31.962 0.144 RESID 17 (Q): N 117.498 117.498 118.148 -0.650 RESID 17 (Q): HA 3.864 3.864 4.044 -0.180 RESID 17 (Q): CA 58.307 58.307 58.166 0.140 RESID 17 (Q): CB 27.788 27.788 28.366 -0.577 RESID 17 (Q): H 7.862 7.862 7.370 0.492 RESID 18 (A): HA 3.793 3.793 3.970 -0.177 RESID 18 (A): C 179.147 179.147 180.330 -1.183 RESID 18 (A): CA 54.792 54.792 54.818 -0.026 RESID 18 (A): CB 17.693 17.693 18.112 -0.419 RESID 19 (L): N 117.278 117.278 118.625 -1.347 RESID 19 (L): HA 3.784 3.784 3.758 0.026 RESID 19 (L): C 174.935 174.935 179.041 -4.106 RESID 19 (L): CA 57.731 57.731 57.350 0.381 RESID 19 (L): CB 40.703 40.703 41.391 -0.688 RESID 19 (L): H 8.168 8.168 7.939 0.229 RESID 20 (K): N 118.025 118.025 119.052 -1.027 RESID 20 (K): C 177.982 177.982 179.005 -1.023 RESID 20 (K): CA 60.439 60.439 59.373 1.066 RESID 20 (K): H 8.345 8.345 7.617 0.728 RESID 21 (T): N 116.345 116.345 113.080 3.265 RESID 21 (T): HA 4.126 4.126 4.094 0.032 RESID 21 (T): C 175.469 175.469 175.954 -0.485 RESID 21 (T): CA 64.643 64.643 64.669 -0.026 RESID 21 (T): CB 68.652 68.652 68.808 -0.156 RESID 21 (T): H 7.896 7.896 7.466 0.430 RESID 22 (R): N 118.792 118.792 119.168 -0.376 RESID 22 (R): HA 4.375 4.375 4.252 0.123 RESID 22 (R): C 176.364 176.364 177.000 -0.636 RESID 22 (R): CA 54.157 54.157 55.565 -1.407 RESID 22 (R): CB 29.453 29.453 29.648 -0.195 RESID 22 (R): H 7.317 7.317 7.992 -0.675 RESID 23 (G): N 108.428 108.428 107.180 1.248 RESID 23 (G): C 174.154 174.154 173.669 0.485 RESID 23 (G): CA 45.953 45.953 45.191 0.762 RESID 23 (G): H 7.881 7.881 7.728 0.153 RESID 24 (V): N 117.319 117.319 118.516 -1.197 RESID 24 (V): HA 4.036 4.036 4.149 -0.113 RESID 24 (V): C 175.601 175.601 175.720 -0.119 RESID 24 (V): CA 61.635 61.635 61.583 0.052 RESID 24 (V): CB 32.589 32.589 32.867 -0.278 RESID 24 (V): H 7.431 7.431 7.116 0.315 RESID 25 (K): N 127.424 127.424 122.473 4.951 RESID 25 (K): HA 4.336 4.336 4.706 -0.370 RESID 25 (K): C 175.550 175.550 174.952 0.598 RESID 25 (K): CA 55.811 55.811 55.508 0.303 RESID 25 (K): CB 32.269 32.269 33.960 -1.691 RESID 25 (K): H 8.665 8.665 8.387 0.278 RESID 26 (V): N 120.764 120.764 119.662 1.102 RESID 26 (V): HA 4.140 4.140 4.584 -0.444 RESID 26 (V): C 174.206 174.206 174.983 -0.777 RESID 26 (V): CA 60.316 60.316 60.880 -0.564 RESID 26 (V): CB 33.920 33.920 33.879 0.041 RESID 26 (V): H 7.545 7.545 8.283 -0.738 RESID 27 (K): N 125.707 125.707 124.680 1.027 RESID 27 (K): HA 4.115 4.115 4.537 -0.422 RESID 27 (K): CA 55.211 55.211 54.092 1.119 RESID 27 (K): CB 31.930 31.930 35.830 -3.900 RESID 27 (K): H 8.608 8.608 8.176 0.432 RESID 28 (Y): CA 56.418 56.418 61.816 -5.397 RESID 28 (Y): CB 37.036 37.036 37.436 -0.400 RESID 29 (A): N 120.712 120.712 121.165 -0.453 RESID 29 (A): HA 3.712 3.712 4.016 -0.304 RESID 29 (A): C 180.210 180.210 179.633 0.577 RESID 29 (A): CA 54.911 54.911 54.657 0.254 RESID 29 (A): CB 18.034 18.034 17.498 0.536 RESID 29 (A): H 8.326 8.326 8.458 -0.132 RESID 30 (D): N 117.166 117.166 119.585 -2.419 RESID 30 (D): HA 4.379 4.379 4.331 0.048 RESID 30 (D): C 178.427 178.427 178.544 -0.117 RESID 30 (D): CA 56.459 56.459 57.378 -0.919 RESID 30 (D): CB 39.962 39.962 40.159 -0.197 RESID 30 (D): H 6.913 6.913 8.585 -1.672 RESID 31 (L): N 123.105 123.105 120.037 3.068 RESID 31 (L): HA 3.491 3.491 4.211 -0.720 RESID 31 (L): CA 56.841 56.841 58.113 -1.272 RESID 31 (L): CB 40.888 40.888 42.042 -1.154 RESID 31 (L): H 7.543 7.543 7.636 -0.093 RESID 32 (L): HA 3.611 3.611 3.933 -0.322 RESID 32 (L): C 179.120 179.120 179.350 -0.230 RESID 32 (L): CA 58.103 58.103 58.060 0.043 RESID 32 (L): CB 40.594 40.594 41.134 -0.540 RESID 33 (K): N 118.074 118.074 118.820 -0.746 RESID 33 (K): HA 4.202 4.202 4.102 0.100 RESID 33 (K): C 180.044 180.044 178.584 1.460 RESID 33 (K): CA 59.081 59.081 59.010 0.072 RESID 33 (K): CB 31.735 31.735 32.615 -0.880 RESID 33 (K): H 7.189 7.189 7.974 -0.785 RESID 34 (F): N 122.977 122.977 120.581 2.396 RESID 34 (F): CA 60.402 60.402 61.694 -1.292 RESID 34 (F): H 7.768 7.768 8.713 -0.945 RESID 35 (F): HA 3.800 3.800 3.964 -0.164 RESID 35 (F): C 176.355 176.355 177.108 -0.753 RESID 35 (F): CA 61.813 61.813 61.929 -0.116 RESID 35 (F): CB 37.164 37.164 38.996 -1.833 RESID 36 (D): N 119.969 119.969 119.939 0.030 RESID 36 (D): C 177.087 177.087 178.904 -1.817 RESID 36 (D): CA 58.278 58.278 57.431 0.847 RESID 36 (D): CB 39.578 39.578 40.245 -0.667 RESID 36 (D): H 8.338 8.338 7.872 0.466 RESID 37 (F): N 122.901 122.901 118.950 3.951 RESID 37 (F): C 178.788 178.788 177.593 1.195 RESID 37 (F): CA 61.416 61.416 60.852 0.564 RESID 37 (F): CB 38.369 38.369 38.736 -0.367 RESID 37 (F): H 7.860 7.860 8.283 -0.423 RESID 38 (V): N 122.329 122.329 113.047 9.282 RESID 38 (V): HA 3.100 3.100 3.752 -0.652 RESID 38 (V): C 176.147 176.147 177.444 -1.297 RESID 38 (V): CA 67.153 67.153 64.427 2.726 RESID 38 (V): CB 30.625 30.625 31.705 -1.080 RESID 38 (V): H 8.451 8.451 7.406 1.045 RESID 39 (K): N 118.837 118.837 120.191 -1.354 RESID 39 (K): HA 3.473 3.473 3.890 -0.417 RESID 39 (K): C 176.361 176.361 177.792 -1.431 RESID 39 (K): CA 59.519 59.519 59.223 0.296 RESID 39 (K): CB 31.628 31.628 32.126 -0.498 RESID 39 (K): H 7.581 7.581 7.935 -0.354 RESID 40 (D): N 116.210 116.210 118.077 -1.867 RESID 40 (D): HA 4.261 4.261 4.402 -0.141 RESID 40 (D): CA 56.580 56.580 56.877 -0.297 RESID 40 (D): CB 40.977 40.977 40.945 0.032 RESID 40 (D): H 8.052 8.052 7.816 0.236 RESID 41 (T): N 109.215 109.215 109.129 0.086 RESID 41 (T): C 174.559 174.559 174.536 0.023 RESID 41 (T): H 7.232 7.232 8.012 -0.780 RESID 42 (C): N 117.927 117.927 120.853 -2.926 RESID 42 (C): CA 55.865 55.865 57.962 -2.096 RESID 42 (C): CB 28.500 28.500 24.589 3.911 RESID 42 (C): H 7.197 7.197 8.467 -1.270 RESID 43 (P): HA 3.987 3.987 4.293 -0.306 RESID 43 (P): C 176.688 176.688 177.361 -0.673 RESID 43 (P): CA 65.206 65.206 64.672 0.534 RESID 43 (P): CB 30.767 30.767 31.868 -1.101 RESID 44 (W): N 113.805 113.805 117.789 -3.984 RESID 44 (W): HA 4.361 4.361 4.649 -0.288 RESID 44 (W): C 176.982 176.982 175.939 1.043 RESID 44 (W): CA 61.758 61.758 58.467 3.291 RESID 44 (W): CB 27.771 27.771 29.038 -1.268 RESID 44 (W): H 6.632 6.632 7.925 -1.293 RESID 45 (F): N 123.019 123.019 116.778 6.241 RESID 45 (F): HA 4.043 4.043 4.163 -0.120 RESID 45 (F): CA 62.990 62.990 58.057 4.933 RESID 45 (F): CB 35.109 35.109 37.307 -2.198 RESID 45 (F): H 7.302 7.302 7.467 -0.165 RESID 46 (P): HA 4.015 4.015 4.171 -0.156 RESID 46 (P): C 176.462 176.462 177.049 -0.587 RESID 46 (P): CA 64.582 64.582 64.232 0.350 RESID 46 (P): CB 30.254 30.254 31.901 -1.647 RESID 47 (Q): N 114.404 114.404 119.024 -4.620 RESID 47 (Q): HA 3.941 3.941 4.244 -0.303 RESID 47 (Q): C 177.234 177.234 176.995 0.239 RESID 47 (Q): CA 58.328 58.328 58.334 -0.006 RESID 47 (Q): CB 28.471 28.471 28.610 -0.139 RESID 47 (Q): H 6.544 6.544 8.542 -1.998 RESID 48 (E): N 117.356 117.356 117.249 0.107 RESID 48 (E): HA 4.085 4.085 4.213 -0.128 RESID 48 (E): C 179.130 179.130 176.403 2.727 RESID 48 (E): CA 58.215 58.215 56.307 1.908 RESID 48 (E): CB 29.247 29.247 30.532 -1.285 RESID 48 (E): H 7.710 7.710 8.226 -0.516 RESID 49 (G): N 105.456 105.456 108.599 -3.143 RESID 49 (G): C 171.006 171.006 174.034 -3.028 RESID 49 (G): CA 47.085 47.085 45.737 1.348 RESID 49 (G): H 7.296 7.296 8.224 -0.928 RESID 50 (T): N 114.015 114.015 113.773 0.242 RESID 50 (T): HA 4.248 4.248 4.932 -0.684 RESID 50 (T): CA 61.830 61.830 59.394 2.436 RESID 50 (T): CB 70.692 70.692 71.218 -0.526 RESID 50 (T): H 7.599 7.599 7.655 -0.056 RESID 51 (I): HA 4.135 4.135 4.240 -0.105 RESID 51 (I): C 172.608 172.608 175.099 -2.491 RESID 51 (I): CA 59.075 59.075 61.602 -2.527 RESID 51 (I): CB 35.416 35.416 38.792 -3.376 RESID 52 (D): N 121.859 121.859 126.185 -4.326 RESID 52 (D): HA 4.625 4.625 4.766 -0.141 RESID 52 (D): C 175.770 175.770 175.546 0.224 RESID 52 (D): CA 51.634 51.634 53.067 -1.433 RESID 52 (D): CB 42.528 42.528 41.566 0.962 RESID 52 (D): H 7.176 7.176 7.752 -0.576 RESID 53 (I): N 119.549 119.549 122.544 -2.995 RESID 53 (I): HA 4.150 4.150 4.330 -0.180 RESID 53 (I): C 176.961 176.961 177.125 -0.164 RESID 53 (I): CA 61.899 61.899 62.611 -0.712 RESID 53 (I): CB 37.700 37.700 39.305 -1.605 RESID 53 (I): H 8.777 8.777 8.600 0.177 RESID 54 (K): N 123.515 123.515 121.103 2.412 RESID 54 (K): HA 4.116 4.116 4.204 -0.088 RESID 54 (K): C 180.448 180.448 178.528 1.920 RESID 54 (K): CA 59.934 59.934 59.209 0.725 RESID 54 (K): CB 31.875 31.875 32.329 -0.454 RESID 54 (K): H 8.106 8.106 8.307 -0.201 RESID 55 (R): N 120.371 120.371 119.549 0.822 RESID 55 (R): HA 4.422 4.422 4.046 0.376 RESID 55 (R): C 179.159 179.159 178.263 0.896 RESID 55 (R): CA 59.726 59.726 59.202 0.524 RESID 55 (R): CB 37.368 37.368 29.696 7.672 RESID 55 (R): H 9.183 9.183 8.655 0.528 RESID 56 (W): N 120.755 120.755 119.926 0.829 RESID 56 (W): HA 4.747 4.747 4.247 0.500 RESID 56 (W): C 179.954 179.954 177.089 2.865 RESID 56 (W): CA 60.105 60.105 59.902 0.203 RESID 56 (W): CB 29.997 29.997 29.109 0.888 RESID 56 (W): H 8.927 8.927 8.485 0.442 RESID 57 (R): N 122.194 122.194 118.756 3.438 RESID 57 (R): HA 4.406 4.406 3.496 0.910 RESID 57 (R): C 178.101 178.101 178.837 -0.736 RESID 57 (R): CA 60.198 60.198 59.426 0.772 RESID 57 (R): CB 29.585 29.585 29.642 -0.058 RESID 57 (R): H 9.220 9.220 7.561 1.659 RESID 58 (R): N 120.674 120.674 119.572 1.102 RESID 58 (R): HA 4.186 4.186 3.934 0.252 RESID 58 (R): C 179.445 179.445 178.493 0.952 RESID 58 (R): CA 59.832 59.832 59.658 0.174 RESID 58 (R): CB 29.753 29.753 30.082 -0.329 RESID 58 (R): H 7.605 7.605 7.405 0.200 RESID 59 (V): N 121.833 121.833 118.888 2.945 RESID 59 (V): HA 3.675 3.675 3.799 -0.124 RESID 59 (V): C 176.565 176.565 177.236 -0.671 RESID 59 (V): CA 65.920 65.920 65.482 0.438 RESID 59 (V): CB 30.785 30.785 31.735 -0.950 RESID 59 (V): H 7.819 7.819 7.435 0.384 RESID 60 (G): N 106.521 106.521 106.835 -0.314 RESID 60 (G): C 175.923 175.923 175.512 0.411 RESID 60 (G): CA 45.982 45.982 47.053 -1.071 RESID 60 (G): H 7.540 7.540 8.142 -0.602 RESID 61 (D): N 123.066 123.066 122.566 0.500 RESID 61 (D): HA 4.261 4.261 4.449 -0.188 RESID 61 (D): C 178.537 178.537 178.659 -0.122 RESID 61 (D): CA 56.907 56.907 57.000 -0.093 RESID 61 (D): CB 39.654 39.654 40.195 -0.541 RESID 61 (D): H 8.197 8.197 8.250 -0.053 RESID 62 (C): N 121.005 121.005 119.101 1.904 RESID 62 (C): C 177.083 177.083 177.156 -0.073 RESID 62 (C): CA 62.380 62.380 64.230 -1.850 RESID 62 (C): CB 26.011 26.011 26.944 -0.933 RESID 62 (C): H 7.858 7.858 7.595 0.263 RESID 63 (F): N 119.362 119.362 118.972 0.390 RESID 63 (F): HA 4.117 4.117 4.188 -0.071 RESID 63 (F): C 178.081 178.081 178.102 -0.021 RESID 63 (F): CA 57.843 57.843 62.508 -4.665 RESID 63 (F): CB 36.605 36.605 38.007 -1.402 RESID 63 (F): H 8.530 8.530 7.823 0.707 RESID 64 (Q): N 118.829 118.829 120.314 -1.485 RESID 64 (Q): HA 4.199 4.199 4.117 0.082 RESID 64 (Q): C 177.645 177.645 178.032 -0.387 RESID 64 (Q): CA 59.094 59.094 59.347 -0.253 RESID 64 (Q): CB 28.337 28.337 28.556 -0.219 RESID 64 (Q): H 8.236 8.236 8.888 -0.652 RESID 65 (D): N 120.234 120.234 120.331 -0.097 RESID 65 (D): HA 4.481 4.481 4.308 0.173 RESID 65 (D): CA 57.301 57.301 57.354 -0.053 RESID 65 (D): CB 40.773 40.773 40.486 0.287 RESID 65 (D): H 8.257 8.257 8.135 0.122 RESID 66 (Y): HA 4.598 4.598 4.422 0.176 RESID 66 (Y): C 178.524 178.524 178.610 -0.086 RESID 66 (Y): CA 60.355 60.355 61.046 -0.691 RESID 66 (Y): CB 37.796 37.796 38.386 -0.590 RESID 67 (Y): N 122.741 122.741 120.724 2.017 RESID 67 (Y): HA 4.044 4.044 4.079 -0.035 RESID 67 (Y): C 178.220 178.220 177.414 0.806 RESID 67 (Y): CA 61.726 61.726 62.003 -0.277 RESID 67 (Y): CB 38.932 38.932 38.701 0.231 RESID 67 (Y): H 9.083 9.083 8.810 0.273 RESID 68 (N): N 118.530 118.530 116.095 2.435 RESID 68 (N): HA 4.378 4.378 4.603 -0.225 RESID 68 (N): C 176.633 176.633 178.068 -1.435 RESID 68 (N): CA 55.293 55.293 55.550 -0.257 RESID 68 (N): CB 37.860 37.860 38.440 -0.580 RESID 68 (N): H 8.796 8.796 8.623 0.173 RESID 69 (T): N 114.328 114.328 112.215 2.113 RESID 69 (T): HA 3.872 3.872 4.152 -0.280 RESID 69 (T): C 174.832 174.832 176.056 -1.224 RESID 69 (T): CA 65.224 65.224 64.824 0.400 RESID 69 (T): CB 69.484 69.484 68.737 0.747 RESID 69 (T): H 7.960 7.960 7.734 0.226 RESID 70 (F): N 118.107 118.107 121.280 -3.173 RESID 70 (F): HA 4.626 4.626 4.208 0.418 RESID 70 (F): C 176.495 176.495 175.989 0.506 RESID 70 (F): CA 58.409 58.409 59.454 -1.045 RESID 70 (F): CB 40.742 40.742 39.444 1.298 RESID 70 (F): H 8.591 8.591 7.950 0.641 RESID 71 (G): N 109.309 109.309 106.298 3.011 RESID 71 (G): CA 44.684 44.684 45.246 -0.562 RESID 71 (G): H 7.893 7.893 7.469 0.424 RESID 72 (P): HA 4.691 4.691 4.487 0.204 RESID 72 (P): C 177.772 177.772 176.622 1.150 RESID 72 (P): CA 63.458 63.458 63.098 0.360 RESID 72 (P): CB 31.823 31.823 31.479 0.344 RESID 73 (E): N 117.421 117.421 124.055 -6.634 RESID 73 (E): HA 4.061 4.061 4.072 -0.011 RESID 73 (E): C 177.236 177.236 177.490 -0.254 RESID 73 (E): CA 58.570 58.570 58.230 0.340 RESID 73 (E): CB 28.853 28.853 29.663 -0.810 RESID 73 (E): H 8.595 8.595 8.539 0.056 RESID 74 (K): N 116.846 116.846 118.375 -1.529 RESID 74 (K): HA 4.381 4.381 4.278 0.103 RESID 74 (K): C 175.662 175.662 175.354 0.308 RESID 74 (K): CA 55.263 55.263 56.332 -1.069 RESID 74 (K): CB 33.891 33.891 32.607 1.284 RESID 74 (K): H 7.493 7.493 7.979 -0.486 RESID 75 (V): N 118.056 118.056 117.579 0.477 RESID 75 (V): HA 4.423 4.423 4.058 0.365 RESID 75 (V): CA 58.438 58.438 61.941 -3.503 RESID 75 (V): CB 33.763 33.763 31.169 2.594 RESID 75 (V): H 7.342 7.342 7.675 -0.333 RESID 76 (P): HA 4.585 4.585 4.547 0.038 RESID 76 (P): C 178.543 178.543 177.542 1.001 RESID 76 (P): CA 61.911 61.911 63.036 -1.125 RESID 76 (P): CB 32.035 32.035 32.429 -0.394 RESID 77 (V): N 119.825 119.825 126.249 -6.424 RESID 77 (V): HA 3.921 3.921 3.847 0.074 RESID 77 (V): CA 65.316 65.316 64.737 0.579 RESID 77 (V): CB 31.316 31.316 31.384 -0.068 RESID 77 (V): H 8.604 8.604 8.395 0.209 RESID 78 (T): N 109.390 109.390 112.793 -3.403 RESID 78 (T): HA 3.914 3.914 4.115 -0.201 RESID 78 (T): C 175.732 175.732 176.028 -0.296 RESID 78 (T): CA 62.803 62.803 65.488 -2.685 RESID 78 (T): CB 68.357 68.357 68.497 -0.140 RESID 78 (T): H 7.380 7.380 8.343 -0.963 RESID 79 (A): N 123.661 123.661 124.075 -0.414 RESID 79 (A): HA 4.001 4.001 4.281 -0.280 RESID 79 (A): C 179.527 179.527 179.867 -0.340 RESID 79 (A): CA 55.091 55.091 54.786 0.305 RESID 79 (A): CB 17.561 17.561 18.478 -0.917 RESID 79 (A): H 7.811 7.811 7.660 0.151 RESID 80 (F): N 114.258 114.258 117.763 -3.505 RESID 80 (F): HA 4.452 4.452 4.401 0.051 RESID 80 (F): C 178.586 178.586 178.057 0.529 RESID 80 (F): CA 61.656 61.656 60.582 1.074 RESID 80 (F): CB 37.694 37.694 38.469 -0.775 RESID 80 (F): H 7.306 7.306 9.380 -2.074 RESID 81 (S): N 116.865 116.865 114.938 1.927 RESID 81 (S): CA 61.824 61.824 61.987 -0.163 RESID 81 (S): H 7.733 7.733 7.980 -0.247 RESID 82 (Y): N 121.932 121.932 121.303 0.629 RESID 82 (Y): HA 4.133 4.133 4.206 -0.073 RESID 82 (Y): C 177.701 177.701 177.575 0.126 RESID 82 (Y): CA 60.027 60.027 61.353 -1.326 RESID 82 (Y): CB 34.104 34.104 38.241 -4.137 RESID 82 (Y): H 8.151 8.151 7.696 0.455 RESID 83 (W): N 120.817 120.817 120.348 0.469 RESID 83 (W): HA 4.436 4.436 4.282 0.154 RESID 83 (W): CA 63.975 63.975 61.539 2.436 RESID 83 (W): CB 28.557 28.557 29.270 -0.713 RESID 83 (W): H 8.645 8.645 8.283 0.362 RESID 84 (N): HA 4.230 4.230 3.892 0.338 RESID 84 (N): C 176.140 176.140 177.617 -1.477 RESID 84 (N): CA 56.683 56.683 55.959 0.724 RESID 84 (N): CB 39.116 39.116 37.742 1.374 RESID 85 (L): N 121.884 121.884 121.928 -0.044 RESID 85 (L): HA 4.054 4.054 4.101 -0.047 RESID 85 (L): C 178.369 178.369 178.421 -0.052 RESID 85 (L): CA 58.228 58.228 57.721 0.507 RESID 85 (L): CB 41.576 41.576 41.923 -0.347 RESID 85 (L): H 7.751 7.751 7.715 0.036 RESID 86 (I): N 116.825 116.825 119.137 -2.312 RESID 86 (I): HA 3.462 3.462 3.618 -0.156 RESID 86 (I): C 176.809 176.809 177.842 -1.033 RESID 86 (I): CA 61.345 61.345 65.552 -4.207 RESID 86 (I): CB 34.099 34.099 37.767 -3.668 RESID 86 (I): H 7.952 7.952 8.636 -0.684 RESID 87 (K): N 121.846 121.846 119.901 1.945 RESID 87 (K): HA 3.231 3.231 3.798 -0.567 RESID 87 (K): C 177.221 177.221 178.062 -0.841 RESID 87 (K): CA 60.033 60.033 59.963 0.070 RESID 87 (K): CB 31.005 31.005 31.655 -0.650 RESID 87 (K): H 7.876 7.876 7.772 0.104 RESID 88 (E): N 116.331 116.331 119.005 -2.674 RESID 88 (E): HA 3.861 3.861 4.097 -0.236 RESID 88 (E): C 178.810 178.810 178.659 0.151 RESID 88 (E): CA 58.949 58.949 58.312 0.637 RESID 88 (E): CB 29.221 29.221 28.612 0.609 RESID 88 (E): H 7.679 7.679 7.521 0.158 RESID 89 (L): N 118.090 118.090 121.551 -3.461 RESID 89 (L): HA 3.909 3.909 4.040 -0.131 RESID 89 (L): CA 57.688 57.688 58.168 -0.480 RESID 89 (L): CB 41.436 41.436 42.008 -0.572 RESID 89 (L): H 7.441 7.441 8.111 -0.670 RESID 90 (I): HA 3.344 3.344 3.704 -0.360 RESID 90 (I): CA 65.082 65.082 64.683 0.399 RESID 90 (I): CB 37.556 37.556 37.646 -0.090 RESID 91 (D): HA 3.894 3.894 4.343 -0.449 RESID 91 (D): CA 57.678 57.678 55.697 1.981 RESID 91 (D): CB 40.546 40.546 40.959 -0.413 RESID 92 (K): N 119.422 119.422 118.822 0.600 RESID 92 (K): CA 54.600 54.600 56.452 -1.852 RESID 92 (K): CB 32.014 32.014 33.397 -1.383 RESID 92 (K): H 7.903 7.903 7.367 0.536 RESID 93 (K): HA 4.541 4.541 4.104 0.437 RESID 93 (K): CA 55.202 55.202 58.677 -3.475 RESID 93 (K): CB 31.758 31.758 32.539 -0.782 RESID 94 (E): N 115.922 115.922 119.340 -3.418 RESID 94 (E): HA 4.283 4.283 4.361 -0.078 RESID 94 (E): C 175.613 175.613 176.655 -1.042 RESID 94 (E): CA 56.296 56.296 54.811 1.485 RESID 94 (E): CB 29.415 29.415 28.341 1.074 RESID 94 (E): H 8.140 8.140 8.537 -0.397 RESID 95 (V): N 121.304 121.304 119.962 1.342 RESID 95 (V): HA 3.773 3.773 3.818 -0.045 RESID 95 (V): CA 62.257 62.257 64.393 -2.136 RESID 95 (V): CB 32.047 32.047 32.312 -0.265 RESID 95 (V): H 8.003 8.003 7.529 0.474 RESID 96 (N): H 7.518 7.518 7.845 -0.327 RESID 97 (P): HA 4.319 4.319 4.169 0.150 RESID 97 (P): C 179.088 179.088 178.011 1.077 RESID 97 (P): CA 64.963 64.963 65.030 -0.067 RESID 97 (P): CB 32.035 32.035 31.692 0.343 RESID 98 (Q): N 117.793 117.793 117.008 0.785 RESID 98 (Q): HA 3.952 3.952 4.142 -0.190 RESID 98 (Q): C 179.272 179.272 177.304 1.968 RESID 98 (Q): CA 55.691 55.691 58.404 -2.713 RESID 98 (Q): CB 28.378 28.378 27.208 1.170 RESID 98 (Q): H 8.351 8.351 8.511 -0.160 RESID 99 (V): N 121.247 121.247 120.013 1.234 RESID 99 (V): HA 3.440 3.440 3.755 -0.315 RESID 99 (V): CA 67.776 67.776 65.777 1.999 RESID 99 (V): CB 31.574 31.574 31.340 0.234 RESID 99 (V): H 7.901 7.901 7.436 0.466 RESID 101 (A): HA 4.218 4.218 4.056 0.162 RESID 101 (A): C 179.599 179.599 178.867 0.732 RESID 101 (A): CA 54.685 54.685 54.486 0.199 RESID 101 (A): CB 17.562 17.562 17.905 -0.344 RESID 102 (A): N 119.533 119.533 121.565 -2.032 RESID 102 (A): HA 4.005 4.005 4.093 -0.088 RESID 102 (A): C 180.970 180.970 179.260 1.710 RESID 102 (A): CA 55.013 55.013 54.130 0.883 RESID 102 (A): CB 17.422 17.422 18.092 -0.670 RESID 102 (A): H 7.559 7.559 7.629 -0.070 RESID 103 (V): N 122.669 122.669 118.474 4.195 RESID 103 (V): HA 4.087 4.087 3.703 0.384 RESID 103 (V): C 175.666 175.666 176.690 -1.024 RESID 103 (V): CA 61.850 61.850 64.363 -2.513 RESID 103 (V): CB 32.576 32.576 30.692 1.884 RESID 103 (V): H 8.851 8.851 7.660 1.191 RESID 104 (A): N 128.048 128.048 120.611 7.437 RESID 104 (A): HA 4.288 4.288 4.049 0.239 RESID 104 (A): C 177.344 177.344 178.351 -1.007 RESID 104 (A): CA 52.194 52.194 54.447 -2.253 RESID 104 (A): CB 19.021 19.021 18.716 0.305 RESID 104 (A): H 8.374 8.374 7.650 0.724 RESID 105 (Q): N 120.285 120.285 117.834 2.451 RESID 105 (Q): HA 4.281 4.281 4.121 0.160 RESID 105 (Q): CA 55.656 55.656 57.931 -2.275 RESID 105 (Q): CB 32.581 32.581 29.575 3.006 RESID 105 (Q): H 8.374 8.374 7.688 0.686 RESID 106 (T): HA 4.293 4.293 4.474 -0.181 RESID 106 (T): C 174.384 174.384 172.817 1.567 RESID 106 (T): CA 61.663 61.663 61.871 -0.208 RESID 106 (T): CB 69.458 69.458 70.040 -0.582 RESID 107 (E): N 122.744 122.744 124.937 -2.193 RESID 107 (E): HA 4.241 4.241 4.614 -0.373 RESID 107 (E): C 176.331 176.331 176.060 0.271 RESID 107 (E): CA 56.621 56.621 55.360 1.261 RESID 107 (E): CB 30.004 30.004 31.622 -1.618 RESID 107 (E): H 8.415 8.415 8.492 -0.077 RESID 108 (E): N 121.993 121.993 122.089 -0.096 RESID 108 (E): HA 4.184 4.184 4.303 -0.119 RESID 108 (E): C 176.404 176.404 178.155 -1.751 RESID 108 (E): CA 56.721 56.721 56.311 0.410 RESID 108 (E): CB 29.770 29.770 30.137 -0.367 RESID 108 (E): H 8.334 8.334 8.743 -0.409 RESID 109 (I): N 122.204 122.204 121.475 0.729 RESID 109 (I): HA 4.052 4.052 3.914 0.138 RESID 109 (I): C 176.261 176.261 175.702 0.559 RESID 109 (I): CA 61.245 61.245 63.391 -2.146 RESID 109 (I): CB 38.157 38.157 37.768 0.389 RESID 109 (I): H 8.068 8.068 8.760 -0.692 RESID 110 (L): N 125.608 125.608 119.304 6.304 RESID 110 (L): HA 4.295 4.295 4.427 -0.132 RESID 110 (L): C 177.275 177.275 176.483 0.792 RESID 110 (L): CA 55.103 55.103 54.474 0.629 RESID 110 (L): CB 41.929 41.929 42.148 -0.219 RESID 110 (L): H 8.187 8.187 7.460 0.727 RESID 111 (K): N 122.154 122.154 120.103 2.051 RESID 111 (K): HA 4.278 4.278 4.457 -0.179 RESID 111 (K): C 176.606 176.606 175.536 1.070 RESID 111 (K): CA 56.125 56.125 55.934 0.191 RESID 111 (K): CB 32.423 32.423 34.103 -1.680 RESID 111 (K): H 8.206 8.206 7.891 0.315 RESID 112 (S): N 116.381 116.381 123.407 -7.026 RESID 112 (S): HA 4.395 4.395 4.610 -0.215 RESID 112 (S): C 175.168 175.168 175.365 -0.197 RESID 112 (S): CA 58.456 58.456 57.916 0.541 RESID 112 (S): CB 63.495 63.495 64.147 -0.652 RESID 112 (S): H 8.217 8.217 8.276 -0.059 RESID 113 (N): N 119.799 119.799 119.394 0.405 RESID 113 (N): HA 4.699 4.699 4.621 0.078 RESID 113 (N): C 175.552 175.552 175.533 0.019 RESID 113 (N): CA 53.592 53.592 54.796 -1.204 RESID 113 (N): CB 38.772 38.772 38.840 -0.068 RESID 113 (N): H 7.950 7.950 8.485 -0.535 RESID 114 (S): N 115.430 115.430 113.791 1.639 RESID 114 (S): HA 4.382 4.382 4.659 -0.277 RESID 114 (S): C 174.558 174.558 173.032 1.526 RESID 114 (S): CA 58.919 58.919 57.663 1.256 RESID 114 (S): CB 63.494 63.494 65.043 -1.549 RESID 114 (S): H 7.970 7.970 7.790 0.180 RESID 115 (Q): N 121.973 121.973 127.379 -5.406 RESID 115 (Q): HA 4.347 4.347 4.389 -0.042 RESID 115 (Q): C 176.246 176.246 176.545 -0.299 RESID 115 (Q): CA 56.036 56.036 56.172 -0.136 RESID 115 (Q): CB 29.196 29.196 27.934 1.262 RESID 115 (Q): H 8.382 8.382 8.834 -0.452 RESID 116 (T): N 114.701 114.701 116.265 -1.564 RESID 116 (T): HA 4.238 4.238 4.093 0.145 RESID 116 (T): C 174.276 174.276 175.635 -1.359 RESID 116 (T): CA 62.221 62.221 64.641 -2.420 RESID 116 (T): CB 69.405 69.405 68.963 0.442 RESID 116 (T): H 8.070 8.070 8.275 -0.205 RESID 117 (D): N 122.566 122.566 122.542 0.024 RESID 117 (D): HA 4.575 4.575 4.441 0.134 RESID 117 (D): C 176.241 176.241 176.522 -0.281 RESID 117 (D): CA 54.286 54.286 55.630 -1.344 RESID 117 (D): CB 40.609 40.609 41.276 -0.667 RESID 117 (D): H 8.288 8.288 8.581 -0.293 RESID 118 (L): N 122.118 122.118 120.355 1.763 RESID 118 (L): HA 4.163 4.163 4.537 -0.374 RESID 118 (L): C 177.637 177.637 175.297 2.340 RESID 118 (L): CA 55.475 55.475 54.236 1.239 RESID 118 (L): CB 41.964 41.964 44.250 -2.286 RESID 118 (L): H 8.088 8.088 7.559 0.529 RESID 119 (E): N 119.527 119.527 123.352 -3.825 RESID 119 (E): HA 4.086 4.086 4.596 -0.510 RESID 119 (E): C 176.265 176.265 176.022 0.243 RESID 119 (E): CA 56.569 56.569 55.592 0.977 RESID 119 (E): CB 29.486 29.486 30.659 -1.173 RESID 119 (E): H 8.134 8.134 8.366 -0.232 RESID 120 (H): N 118.076 118.076 121.516 -3.440 RESID 120 (H): HA 4.485 4.485 4.231 0.254 RESID 120 (H): CA 55.422 55.422 58.488 -3.066 RESID 120 (H): CB 28.628 28.628 30.030 -1.402 RESID 120 (H): H 8.134 8.134 8.928 -0.794 RESID 121 (H): N 119.323 119.323 116.164 3.159 RESID 121 (H): HA 4.242 4.242 4.715 -0.473 RESID 121 (H): CA 56.732 56.732 54.740 1.992 RESID 121 (H): H 8.372 8.372 8.031 0.341 RESID 122 (H): N 126.032 126.032 124.378 1.654 RESID 122 (H): CA 57.036 57.036 55.729 1.307 RESID 122 (H): CB 29.923 29.923 29.952 -0.029 RESID 122 (H): H 7.900 7.900 8.589 -0.689 RESID 123 (H): N 121.012 121.012 125.826 -4.814 RESID 123 (H): HA 4.595 4.595 4.610 -0.015 RESID 123 (H): CA 55.372 55.372 55.425 -0.053 RESID 123 (H): CB 29.165 29.165 30.331 -1.166 RESID 123 (H): H 8.595 8.595 8.475 0.120 RESID 124 (H): N 120.343 120.343 124.368 -4.025 RESID 124 (H): CA 57.380 57.380 57.921 -0.541 RESID 124 (H): CB 35.491 35.491 30.522 4.969 RESID 124 (H): H 8.558 8.558 8.861 -0.303 N HA C CA CB H RESID 4 (E): -0.408 ----- -3.285 0.956 -0.109 -0.260 RESID 5 (L): -6.515 -0.290 0.591 -0.048 -1.057 0.246 RESID 6 (S): -3.998 0.084 1.628 -1.087 0.888 0.376 RESID 7 (Q): -3.592 -0.082 ----- 0.312 ----- 0.060 RESID 8 (H): ----- ----- 1.029 ----- ----- ----- RESID 9 (E): 1.534 -0.056 -0.826 -1.488 -0.507 -0.233 RESID 10 (R): -0.002 0.094 0.079 -0.564 -1.179 1.262 RESID 11 (Y): -0.408 0.098 -1.222 -0.498 -0.169 -0.767 RESID 12 (V): 0.204 -0.318 -0.760 0.156 -0.775 0.523 RESID 13 (E): 1.839 0.282 -3.446 -3.035 -1.051 0.762 RESID 14 (Q): -0.787 -0.399 ----- -4.004 1.354 -0.965 RESID 15 (L): ----- 0.107 ----- 0.820 -0.169 ----- RESID 16 (K): ----- -0.191 -1.564 0.910 0.144 ----- RESID 17 (Q): -0.650 -0.180 ----- 0.140 -0.577 0.492 RESID 18 (A): ----- -0.177 -1.183 -0.026 -0.419 ----- RESID 19 (L): -1.347 0.026 -4.106 0.381 -0.688 0.229 RESID 20 (K): -1.027 ----- -1.023 1.066 ----- 0.728 RESID 21 (T): 3.265 0.032 -0.485 -0.026 -0.156 0.430 RESID 22 (R): -0.376 0.123 -0.636 -1.407 -0.195 -0.675 RESID 23 (G): 1.248 ----- 0.485 0.762 ----- 0.153 RESID 24 (V): -1.197 -0.113 -0.119 0.052 -0.278 0.315 RESID 25 (K): 4.951 -0.370 0.598 0.303 -1.691 0.278 RESID 26 (V): 1.102 -0.444 -0.777 -0.564 0.041 -0.738 RESID 27 (K): 1.027 -0.422 ----- 1.119 -3.900 0.432 RESID 28 (Y): ----- ----- ----- -5.397 -0.400 ----- RESID 29 (A): -0.453 -0.304 0.577 0.254 0.536 -0.132 RESID 30 (D): -2.419 0.048 -0.117 -0.919 -0.197 -1.672 RESID 31 (L): 3.068 -0.720 ----- -1.272 -1.154 -0.093 RESID 32 (L): ----- -0.322 -0.230 0.043 -0.540 ----- RESID 33 (K): -0.746 0.100 1.460 0.072 -0.880 -0.785 RESID 34 (F): 2.396 ----- ----- -1.292 ----- -0.945 RESID 35 (F): ----- -0.164 -0.753 -0.116 -1.833 ----- RESID 36 (D): 0.030 ----- -1.817 0.847 -0.667 0.466 RESID 37 (F): 3.951 ----- 1.195 0.564 -0.367 -0.423 RESID 38 (V): 9.282 -0.652 -1.297 2.726 -1.080 1.045 RESID 39 (K): -1.354 -0.417 -1.431 0.296 -0.498 -0.354 RESID 40 (D): -1.867 -0.141 ----- -0.297 0.032 0.236 RESID 41 (T): 0.086 ----- 0.023 ----- ----- -0.780 RESID 42 (C): -2.926 ----- ----- -2.096 3.911 -1.270 RESID 43 (P): ----- -0.306 -0.673 0.534 -1.101 ----- RESID 44 (W): -3.984 -0.288 1.043 3.291 -1.268 -1.293 RESID 45 (F): 6.241 -0.120 ----- 4.933 -2.198 -0.165 RESID 46 (P): ----- -0.156 -0.587 0.350 -1.647 ----- RESID 47 (Q): -4.620 -0.303 0.239 -0.006 -0.139 -1.998 RESID 48 (E): 0.107 -0.128 2.727 1.908 -1.285 -0.516 RESID 49 (G): -3.143 ----- -3.028 1.348 ----- -0.928 RESID 50 (T): 0.242 -0.684 ----- 2.436 -0.526 -0.056 RESID 51 (I): ----- -0.105 -2.491 -2.527 -3.376 ----- RESID 52 (D): -4.326 -0.141 0.224 -1.433 0.962 -0.576 RESID 53 (I): -2.995 -0.180 -0.164 -0.712 -1.605 0.177 RESID 54 (K): 2.412 -0.088 1.920 0.725 -0.454 -0.201 RESID 55 (R): 0.822 0.376 0.896 0.524 7.672 0.528 RESID 56 (W): 0.829 0.500 2.865 0.203 0.888 0.442 RESID 57 (R): 3.438 0.910 -0.736 0.772 -0.058 1.659 RESID 58 (R): 1.102 0.252 0.952 0.174 -0.329 0.200 RESID 59 (V): 2.945 -0.124 -0.671 0.438 -0.950 0.384 RESID 60 (G): -0.314 ----- 0.411 -1.071 ----- -0.602 RESID 61 (D): 0.500 -0.188 -0.122 -0.093 -0.541 -0.053 RESID 62 (C): 1.904 ----- -0.073 -1.850 -0.933 0.263 RESID 63 (F): 0.390 -0.071 -0.021 -4.665 -1.402 0.707 RESID 64 (Q): -1.485 0.082 -0.387 -0.253 -0.219 -0.652 RESID 65 (D): -0.097 0.173 ----- -0.053 0.287 0.122 RESID 66 (Y): ----- 0.176 -0.086 -0.691 -0.590 ----- RESID 67 (Y): 2.017 -0.035 0.806 -0.277 0.231 0.273 RESID 68 (N): 2.435 -0.225 -1.435 -0.257 -0.580 0.173 RESID 69 (T): 2.113 -0.280 -1.224 0.400 0.747 0.226 RESID 70 (F): -3.173 0.418 0.506 -1.045 1.298 0.641 RESID 71 (G): 3.011 ----- ----- -0.562 ----- 0.424 RESID 72 (P): ----- 0.204 1.150 0.360 0.344 ----- RESID 73 (E): -6.634 -0.011 -0.254 0.340 -0.810 0.056 RESID 74 (K): -1.529 0.103 0.308 -1.069 1.284 -0.486 RESID 75 (V): 0.477 0.365 ----- -3.503 2.594 -0.333 RESID 76 (P): ----- 0.038 1.001 -1.125 -0.394 ----- RESID 77 (V): -6.424 0.074 ----- 0.579 -0.068 0.209 RESID 78 (T): -3.403 -0.201 -0.296 -2.685 -0.140 -0.963 RESID 79 (A): -0.414 -0.280 -0.340 0.305 -0.917 0.151 RESID 80 (F): -3.505 0.051 0.529 1.074 -0.775 -2.074 RESID 81 (S): 1.927 ----- ----- -0.163 ----- -0.247 RESID 82 (Y): 0.629 -0.073 0.126 -1.326 -4.137 0.455 RESID 83 (W): 0.469 0.154 ----- 2.436 -0.713 0.362 RESID 84 (N): ----- 0.338 -1.477 0.724 1.374 ----- RESID 85 (L): -0.044 -0.047 -0.052 0.507 -0.347 0.036 RESID 86 (I): -2.312 -0.156 -1.033 -4.207 -3.668 -0.684 RESID 87 (K): 1.945 -0.567 -0.841 0.070 -0.650 0.104 RESID 88 (E): -2.674 -0.236 0.151 0.637 0.609 0.158 RESID 89 (L): -3.461 -0.131 ----- -0.480 -0.572 -0.670 RESID 90 (I): ----- -0.360 ----- 0.399 -0.090 ----- RESID 91 (D): ----- -0.449 ----- 1.981 -0.413 ----- RESID 92 (K): 0.600 ----- ----- -1.852 -1.383 0.536 RESID 93 (K): ----- 0.437 ----- -3.475 -0.782 ----- RESID 94 (E): -3.418 -0.078 -1.042 1.485 1.074 -0.397 RESID 95 (V): 1.342 -0.045 ----- -2.136 -0.265 0.474 RESID 96 (N): ----- ----- ----- ----- ----- -0.327 RESID 97 (P): ----- 0.150 1.077 -0.067 0.343 ----- RESID 98 (Q): 0.785 -0.190 1.968 -2.713 1.170 -0.160 RESID 99 (V): 1.234 -0.315 ----- 1.999 0.234 0.466 RESID 101 (A): ----- 0.162 0.732 0.199 -0.344 ----- RESID 102 (A): -2.032 -0.088 1.710 0.883 -0.670 -0.070 RESID 103 (V): 4.195 0.384 -1.024 -2.513 1.884 1.191 RESID 104 (A): 7.437 0.239 -1.007 -2.253 0.305 0.724 RESID 105 (Q): 2.451 0.160 ----- -2.275 3.006 0.686 RESID 106 (T): ----- -0.181 1.567 -0.208 -0.582 ----- RESID 107 (E): -2.193 -0.373 0.271 1.261 -1.618 -0.077 RESID 108 (E): -0.096 -0.119 -1.751 0.410 -0.367 -0.409 RESID 109 (I): 0.729 0.138 0.559 -2.146 0.389 -0.692 RESID 110 (L): 6.304 -0.132 0.792 0.629 -0.219 0.727 RESID 111 (K): 2.051 -0.179 1.070 0.191 -1.680 0.315 RESID 112 (S): -7.026 -0.215 -0.197 0.541 -0.652 -0.059 RESID 113 (N): 0.405 0.078 0.019 -1.204 -0.068 -0.535 RESID 114 (S): 1.639 -0.277 1.526 1.256 -1.549 0.180 RESID 115 (Q): -5.406 -0.042 -0.299 -0.136 1.262 -0.452 RESID 116 (T): -1.564 0.145 -1.359 -2.420 0.442 -0.205 RESID 117 (D): 0.024 0.134 -0.281 -1.344 -0.667 -0.293 RESID 118 (L): 1.763 -0.374 2.340 1.239 -2.286 0.529 RESID 119 (E): -3.825 -0.510 0.243 0.977 -1.173 -0.232 RESID 120 (H): -3.440 0.254 ----- -3.066 -1.402 -0.794 RESID 121 (H): 3.159 -0.473 ----- 1.992 ----- 0.341 RESID 122 (H): 1.654 ----- ----- 1.307 -0.029 -0.689 RESID 123 (H): -4.814 -0.015 ----- -0.053 -1.166 0.120 RESID 124 (H): -4.025 ----- ----- -0.541 4.969 -0.303 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 100 Average Difference: 0.149 +/- 3.018 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 107 Average Difference: 0.070 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.278 ppm Count: 89 Average Difference: 0.113 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 118 Average Difference: 0.242 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 1.533 ppm Count: 108 Average Difference: 0.278 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 101 Average Difference: 0.054 +/- 0.648 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 119.785 2.443 RESID 3 (Q): HA 3.896 3.896 3.938 -0.042 RESID 3 (Q): C 178.672 178.672 178.055 0.617 RESID 3 (Q): CA 58.794 58.794 58.392 0.402 RESID 3 (Q): H 9.310 9.310 8.502 0.808 RESID 4 (E): N 119.529 119.529 120.987 -1.458 RESID 4 (E): C 175.504 175.504 178.604 -3.100 RESID 4 (E): CA 59.561 59.561 58.789 0.772 RESID 4 (E): CB 28.876 28.876 29.133 -0.257 RESID 4 (E): H 8.489 8.489 8.522 -0.033 RESID 5 (L): N 114.832 114.832 121.263 -6.431 RESID 5 (L): HA 3.716 3.716 3.964 -0.248 RESID 5 (L): C 178.276 178.276 177.916 0.360 RESID 5 (L): CA 57.813 57.813 57.840 -0.027 RESID 5 (L): CB 40.844 40.844 41.821 -0.977 RESID 5 (L): H 8.210 8.210 8.571 -0.361 RESID 6 (S): N 109.726 109.726 115.006 -5.280 RESID 6 (S): HA 4.127 4.127 4.150 -0.023 RESID 6 (S): C 178.508 178.508 176.912 1.596 RESID 6 (S): CA 60.401 60.401 61.139 -0.737 RESID 6 (S): CB 63.535 63.535 62.637 0.898 RESID 6 (S): H 8.247 8.247 8.086 0.161 RESID 7 (Q): N 117.203 117.203 120.271 -3.068 RESID 7 (Q): HA 4.026 4.026 4.077 -0.051 RESID 7 (Q): CA 58.474 58.474 58.658 -0.184 RESID 7 (Q): H 8.719 8.719 8.678 0.041 RESID 8 (H): C 178.622 178.622 177.219 1.403 RESID 9 (E): N 120.357 120.357 119.207 1.150 RESID 9 (E): HA 3.969 3.969 3.970 -0.001 RESID 9 (E): C 178.408 178.408 179.078 -0.670 RESID 9 (E): CA 58.244 58.244 59.559 -1.315 RESID 9 (E): CB 29.013 29.013 29.607 -0.594 RESID 9 (E): H 7.701 7.701 7.832 -0.131 RESID 10 (R): N 118.791 118.791 117.668 1.123 RESID 10 (R): HA 4.124 4.124 4.049 0.075 RESID 10 (R): C 178.599 178.599 178.563 0.036 RESID 10 (R): CA 58.633 58.633 57.646 0.987 RESID 10 (R): CB 29.005 29.005 29.482 -0.477 RESID 10 (R): H 8.910 8.910 7.674 1.236 RESID 11 (Y): N 121.239 121.239 121.918 -0.679 RESID 11 (Y): HA 4.186 4.186 4.148 0.038 RESID 11 (Y): C 176.644 176.644 177.989 -1.345 RESID 11 (Y): CA 61.311 61.311 61.950 -0.639 RESID 11 (Y): CB 37.956 37.956 38.072 -0.116 RESID 11 (Y): H 7.562 7.562 8.125 -0.563 RESID 12 (V): N 119.249 119.249 119.009 0.240 RESID 12 (V): HA 3.119 3.119 3.622 -0.502 RESID 12 (V): C 177.275 177.275 178.257 -0.982 RESID 12 (V): CA 66.925 66.925 66.448 0.477 RESID 12 (V): CB 30.981 30.981 31.519 -0.538 RESID 12 (V): H 8.087 8.087 7.633 0.454 RESID 13 (E): N 119.569 119.569 118.145 1.424 RESID 13 (E): HA 4.213 4.213 4.040 0.173 RESID 13 (E): C 175.207 175.207 178.966 -3.759 RESID 13 (E): CA 55.971 55.971 58.748 -2.777 RESID 13 (E): CB 28.439 28.439 29.519 -1.080 RESID 13 (E): H 8.312 8.312 7.543 0.769 RESID 14 (Q): N 119.375 119.375 120.399 -1.024 RESID 14 (Q): HA 3.657 3.657 4.072 -0.415 RESID 14 (Q): CA 54.294 54.294 58.043 -3.749 RESID 14 (Q): CB 29.681 29.681 28.559 1.122 RESID 14 (Q): H 7.690 7.690 8.709 -1.019 RESID 15 (L): HA 3.865 3.865 3.751 0.114 RESID 15 (L): CA 58.177 58.177 57.350 0.827 RESID 15 (L): CB 40.693 40.693 40.878 -0.185 RESID 16 (K): HA 3.737 3.737 3.835 -0.098 RESID 16 (K): C 177.817 177.817 179.312 -1.495 RESID 16 (K): CA 60.352 60.352 59.520 0.832 RESID 16 (K): CB 32.106 32.106 32.009 0.097 RESID 17 (Q): N 117.498 117.498 118.630 -1.132 RESID 17 (Q): HA 3.864 3.864 3.980 -0.116 RESID 17 (Q): CA 58.307 58.307 58.418 -0.111 RESID 17 (Q): CB 27.788 27.788 28.538 -0.750 RESID 17 (Q): H 7.862 7.862 7.426 0.436 RESID 18 (A): HA 3.793 3.793 3.991 -0.198 RESID 18 (A): C 179.147 179.147 179.201 -0.054 RESID 18 (A): CA 54.792 54.792 54.720 0.072 RESID 18 (A): CB 17.693 17.693 18.208 -0.515 RESID 19 (L): N 117.278 117.278 117.582 -0.304 RESID 19 (L): HA 3.784 3.784 3.931 -0.147 RESID 19 (L): C 174.935 174.935 178.363 -3.428 RESID 19 (L): CA 57.731 57.731 56.598 1.133 RESID 19 (L): CB 40.703 40.703 41.689 -0.986 RESID 19 (L): H 8.168 8.168 7.315 0.853 RESID 20 (K): N 118.025 118.025 120.528 -2.503 RESID 20 (K): C 177.982 177.982 179.266 -1.284 RESID 20 (K): CA 60.439 60.439 59.320 1.119 RESID 20 (K): H 8.345 8.345 7.653 0.692 RESID 21 (T): N 116.345 116.345 112.376 3.969 RESID 21 (T): HA 4.126 4.126 4.139 -0.013 RESID 21 (T): C 175.469 175.469 175.856 -0.387 RESID 21 (T): CA 64.643 64.643 63.899 0.744 RESID 21 (T): CB 68.652 68.652 68.576 0.076 RESID 21 (T): H 7.896 7.896 7.649 0.247 RESID 22 (R): N 118.792 118.792 120.019 -1.227 RESID 22 (R): HA 4.375 4.375 4.270 0.105 RESID 22 (R): C 176.364 176.364 176.917 -0.553 RESID 22 (R): CA 54.157 54.157 54.959 -0.802 RESID 22 (R): CB 29.453 29.453 29.016 0.437 RESID 22 (R): H 7.317 7.317 7.734 -0.417 RESID 23 (G): N 108.428 108.428 106.457 1.971 RESID 23 (G): C 174.154 174.154 174.148 0.006 RESID 23 (G): CA 45.953 45.953 45.325 0.628 RESID 23 (G): H 7.881 7.881 7.665 0.216 RESID 24 (V): N 117.319 117.319 119.269 -1.950 RESID 24 (V): HA 4.036 4.036 4.257 -0.221 RESID 24 (V): C 175.601 175.601 175.217 0.384 RESID 24 (V): CA 61.635 61.635 60.016 1.619 RESID 24 (V): CB 32.589 32.589 34.027 -1.438 RESID 24 (V): H 7.431 7.431 7.257 0.174 RESID 25 (K): N 127.424 127.424 122.811 4.613 RESID 25 (K): HA 4.336 4.336 4.721 -0.385 RESID 25 (K): C 175.550 175.550 174.929 0.621 RESID 25 (K): CA 55.811 55.811 55.408 0.403 RESID 25 (K): CB 32.269 32.269 33.950 -1.681 RESID 25 (K): H 8.665 8.665 8.345 0.320 RESID 26 (V): N 120.764 120.764 119.072 1.692 RESID 26 (V): HA 4.140 4.140 4.386 -0.246 RESID 26 (V): C 174.206 174.206 175.285 -1.079 RESID 26 (V): CA 60.316 60.316 60.253 0.063 RESID 26 (V): CB 33.920 33.920 32.166 1.754 RESID 26 (V): H 7.545 7.545 8.239 -0.694 RESID 27 (K): N 125.707 125.707 125.687 0.020 RESID 27 (K): HA 4.115 4.115 4.546 -0.431 RESID 27 (K): CA 55.211 55.211 54.775 0.436 RESID 27 (K): CB 31.930 31.930 34.117 -2.187 RESID 27 (K): H 8.608 8.608 7.820 0.788 RESID 28 (Y): CA 56.418 56.418 61.703 -5.285 RESID 28 (Y): CB 37.036 37.036 36.927 0.109 RESID 29 (A): N 120.712 120.712 120.618 0.094 RESID 29 (A): HA 3.712 3.712 4.044 -0.332 RESID 29 (A): C 180.210 180.210 179.690 0.520 RESID 29 (A): CA 54.911 54.911 54.574 0.337 RESID 29 (A): CB 18.034 18.034 17.461 0.573 RESID 29 (A): H 8.326 8.326 8.391 -0.065 RESID 30 (D): N 117.166 117.166 119.388 -2.222 RESID 30 (D): HA 4.379 4.379 4.498 -0.119 RESID 30 (D): C 178.427 178.427 178.298 0.129 RESID 30 (D): CA 56.459 56.459 57.208 -0.749 RESID 30 (D): CB 39.962 39.962 40.647 -0.685 RESID 30 (D): H 6.913 6.913 8.575 -1.662 RESID 31 (L): N 123.105 123.105 120.227 2.878 RESID 31 (L): HA 3.491 3.491 4.170 -0.679 RESID 31 (L): CA 56.841 56.841 57.975 -1.135 RESID 31 (L): CB 40.888 40.888 42.039 -1.151 RESID 31 (L): H 7.543 7.543 7.549 -0.006 RESID 32 (L): HA 3.611 3.611 3.918 -0.307 RESID 32 (L): C 179.120 179.120 179.407 -0.287 RESID 32 (L): CA 58.103 58.103 58.185 -0.082 RESID 32 (L): CB 40.594 40.594 41.075 -0.481 RESID 33 (K): N 118.074 118.074 118.996 -0.922 RESID 33 (K): HA 4.202 4.202 3.940 0.262 RESID 33 (K): C 180.044 180.044 178.702 1.342 RESID 33 (K): CA 59.081 59.081 58.991 0.090 RESID 33 (K): CB 31.735 31.735 32.400 -0.665 RESID 33 (K): H 7.189 7.189 7.577 -0.388 RESID 34 (F): N 122.977 122.977 118.831 4.146 RESID 34 (F): CA 60.402 60.402 62.223 -1.821 RESID 34 (F): H 7.768 7.768 8.745 -0.977 RESID 35 (F): HA 3.800 3.800 4.145 -0.345 RESID 35 (F): C 176.355 176.355 177.153 -0.798 RESID 35 (F): CA 61.813 61.813 62.171 -0.358 RESID 35 (F): CB 37.164 37.164 39.054 -1.890 RESID 36 (D): N 119.969 119.969 118.724 1.245 RESID 36 (D): C 177.087 177.087 178.869 -1.782 RESID 36 (D): CA 58.278 58.278 56.837 1.441 RESID 36 (D): CB 39.578 39.578 40.354 -0.776 RESID 36 (D): H 8.338 8.338 8.014 0.324 RESID 37 (F): N 122.901 122.901 120.555 2.346 RESID 37 (F): C 178.788 178.788 177.471 1.317 RESID 37 (F): CA 61.416 61.416 60.614 0.802 RESID 37 (F): CB 38.369 38.369 38.764 -0.395 RESID 37 (F): H 7.860 7.860 8.064 -0.204 RESID 38 (V): N 122.329 122.329 116.736 5.593 RESID 38 (V): HA 3.100 3.100 3.664 -0.564 RESID 38 (V): C 176.147 176.147 178.420 -2.273 RESID 38 (V): CA 67.153 67.153 65.799 1.354 RESID 38 (V): CB 30.625 30.625 31.488 -0.863 RESID 38 (V): H 8.451 8.451 8.459 -0.008 RESID 39 (K): N 118.837 118.837 120.284 -1.447 RESID 39 (K): HA 3.473 3.473 3.788 -0.315 RESID 39 (K): C 176.361 176.361 177.400 -1.039 RESID 39 (K): CA 59.519 59.519 58.930 0.589 RESID 39 (K): CB 31.628 31.628 32.020 -0.392 RESID 39 (K): H 7.581 7.581 7.653 -0.072 RESID 40 (D): N 116.210 116.210 117.898 -1.688 RESID 40 (D): HA 4.261 4.261 4.558 -0.297 RESID 40 (D): CA 56.580 56.580 56.138 0.442 RESID 40 (D): CB 40.977 40.977 41.029 -0.052 RESID 40 (D): H 8.052 8.052 7.824 0.228 RESID 41 (T): N 109.215 109.215 110.670 -1.455 RESID 41 (T): C 174.559 174.559 175.733 -1.174 RESID 41 (T): H 7.232 7.232 8.378 -1.146 RESID 42 (C): N 117.927 117.927 122.704 -4.777 RESID 42 (C): CA 55.865 55.865 59.620 -3.755 RESID 42 (C): CB 28.500 28.500 25.796 2.704 RESID 42 (C): H 7.197 7.197 8.259 -1.062 RESID 43 (P): HA 3.987 3.987 4.404 -0.417 RESID 43 (P): C 176.688 176.688 176.780 -0.092 RESID 43 (P): CA 65.206 65.206 64.836 0.370 RESID 43 (P): CB 30.767 30.767 32.648 -1.881 RESID 44 (W): N 113.805 113.805 115.602 -1.797 RESID 44 (W): HA 4.361 4.361 4.843 -0.482 RESID 44 (W): C 176.982 176.982 174.735 2.247 RESID 44 (W): CA 61.758 61.758 56.056 5.702 RESID 44 (W): CB 27.771 27.771 29.759 -1.988 RESID 44 (W): H 6.632 6.632 7.641 -1.009 RESID 45 (F): N 123.019 123.019 117.012 6.007 RESID 45 (F): HA 4.043 4.043 4.008 0.035 RESID 45 (F): CA 62.990 62.990 56.976 6.014 RESID 45 (F): CB 35.109 35.109 38.045 -2.936 RESID 45 (F): H 7.302 7.302 7.858 -0.556 RESID 46 (P): HA 4.015 4.015 3.955 0.060 RESID 46 (P): C 176.462 176.462 177.416 -0.954 RESID 46 (P): CA 64.582 64.582 63.511 1.071 RESID 46 (P): CB 30.254 30.254 31.377 -1.123 RESID 47 (Q): N 114.404 114.404 117.030 -2.626 RESID 47 (Q): HA 3.941 3.941 3.396 0.545 RESID 47 (Q): C 177.234 177.234 176.614 0.620 RESID 47 (Q): CA 58.328 58.328 58.153 0.175 RESID 47 (Q): CB 28.471 28.471 27.688 0.784 RESID 47 (Q): H 6.544 6.544 7.741 -1.197 RESID 48 (E): N 117.356 117.356 116.844 0.512 RESID 48 (E): HA 4.085 4.085 4.018 0.067 RESID 48 (E): C 179.130 179.130 176.689 2.441 RESID 48 (E): CA 58.215 58.215 57.791 0.424 RESID 48 (E): CB 29.247 29.247 30.110 -0.863 RESID 48 (E): H 7.710 7.710 7.161 0.549 RESID 49 (G): N 105.456 105.456 104.527 0.929 RESID 49 (G): C 171.006 171.006 175.072 -4.066 RESID 49 (G): CA 47.085 47.085 44.593 2.492 RESID 49 (G): H 7.296 7.296 7.135 0.161 RESID 50 (T): N 114.015 114.015 114.753 -0.738 RESID 50 (T): HA 4.248 4.248 4.309 -0.061 RESID 50 (T): CA 61.830 61.830 63.164 -1.334 RESID 50 (T): CB 70.692 70.692 69.933 0.759 RESID 50 (T): H 7.599 7.599 8.048 -0.449 RESID 51 (I): HA 4.135 4.135 4.384 -0.249 RESID 51 (I): C 172.608 172.608 173.785 -1.177 RESID 51 (I): CA 59.075 59.075 60.135 -1.060 RESID 51 (I): CB 35.416 35.416 41.074 -5.658 RESID 52 (D): N 121.859 121.859 124.952 -3.093 RESID 52 (D): HA 4.625 4.625 4.667 -0.042 RESID 52 (D): C 175.770 175.770 175.722 0.048 RESID 52 (D): CA 51.634 51.634 51.745 -0.111 RESID 52 (D): CB 42.528 42.528 42.431 0.097 RESID 52 (D): H 7.176 7.176 6.970 0.206 RESID 53 (I): N 119.549 119.549 125.936 -6.387 RESID 53 (I): HA 4.150 4.150 3.885 0.265 RESID 53 (I): C 176.961 176.961 177.535 -0.574 RESID 53 (I): CA 61.899 61.899 62.844 -0.945 RESID 53 (I): CB 37.700 37.700 37.832 -0.132 RESID 53 (I): H 8.777 8.777 8.766 0.011 RESID 54 (K): N 123.515 123.515 120.596 2.919 RESID 54 (K): HA 4.116 4.116 3.953 0.163 RESID 54 (K): C 180.448 180.448 178.902 1.546 RESID 54 (K): CA 59.934 59.934 59.819 0.115 RESID 54 (K): CB 31.875 31.875 32.320 -0.445 RESID 54 (K): H 8.106 8.106 8.094 0.012 RESID 55 (R): N 120.371 120.371 118.988 1.383 RESID 55 (R): HA 4.422 4.422 4.100 0.322 RESID 55 (R): C 179.159 179.159 178.207 0.952 RESID 55 (R): CA 59.726 59.726 59.123 0.604 RESID 55 (R): CB 37.368 37.368 30.321 7.047 RESID 55 (R): H 9.183 9.183 7.889 1.294 RESID 56 (W): N 120.755 120.755 121.344 -0.589 RESID 56 (W): HA 4.747 4.747 4.256 0.491 RESID 56 (W): C 179.954 179.954 177.522 2.432 RESID 56 (W): CA 60.105 60.105 59.711 0.394 RESID 56 (W): CB 29.997 29.997 29.258 0.739 RESID 56 (W): H 8.927 8.927 7.802 1.125 RESID 57 (R): N 122.194 122.194 119.416 2.778 RESID 57 (R): HA 4.406 4.406 3.404 1.002 RESID 57 (R): C 178.101 178.101 177.778 0.323 RESID 57 (R): CA 60.198 60.198 59.729 0.469 RESID 57 (R): CB 29.585 29.585 29.553 0.032 RESID 57 (R): H 9.220 9.220 7.561 1.659 RESID 58 (R): N 120.674 120.674 119.188 1.486 RESID 58 (R): HA 4.186 4.186 4.004 0.182 RESID 58 (R): C 179.445 179.445 178.344 1.101 RESID 58 (R): CA 59.832 59.832 59.414 0.418 RESID 58 (R): CB 29.753 29.753 29.691 0.062 RESID 58 (R): H 7.605 7.605 7.323 0.282 RESID 59 (V): N 121.833 121.833 118.383 3.450 RESID 59 (V): HA 3.675 3.675 3.959 -0.284 RESID 59 (V): C 176.565 176.565 177.512 -0.947 RESID 59 (V): CA 65.920 65.920 65.616 0.304 RESID 59 (V): CB 30.785 30.785 31.349 -0.564 RESID 59 (V): H 7.819 7.819 7.736 0.083 RESID 60 (G): N 106.521 106.521 108.346 -1.825 RESID 60 (G): C 175.923 175.923 175.796 0.127 RESID 60 (G): CA 45.982 45.982 47.115 -1.133 RESID 60 (G): H 7.540 7.540 7.696 -0.156 RESID 61 (D): N 123.066 123.066 122.507 0.559 RESID 61 (D): HA 4.261 4.261 4.510 -0.249 RESID 61 (D): C 178.537 178.537 178.621 -0.084 RESID 61 (D): CA 56.907 56.907 56.722 0.185 RESID 61 (D): CB 39.654 39.654 40.294 -0.640 RESID 61 (D): H 8.197 8.197 8.500 -0.303 RESID 62 (C): N 121.005 121.005 118.940 2.065 RESID 62 (C): C 177.083 177.083 176.860 0.223 RESID 62 (C): CA 62.380 62.380 63.494 -1.114 RESID 62 (C): CB 26.011 26.011 26.526 -0.515 RESID 62 (C): H 7.858 7.858 8.132 -0.274 RESID 63 (F): N 119.362 119.362 119.175 0.187 RESID 63 (F): HA 4.117 4.117 4.345 -0.228 RESID 63 (F): C 178.081 178.081 178.045 0.036 RESID 63 (F): CA 57.843 57.843 62.264 -4.421 RESID 63 (F): CB 36.605 36.605 38.696 -2.091 RESID 63 (F): H 8.530 8.530 8.205 0.325 RESID 64 (Q): N 118.829 118.829 120.029 -1.200 RESID 64 (Q): HA 4.199 4.199 4.053 0.146 RESID 64 (Q): C 177.645 177.645 177.836 -0.191 RESID 64 (Q): CA 59.094 59.094 59.172 -0.078 RESID 64 (Q): CB 28.337 28.337 28.069 0.268 RESID 64 (Q): H 8.236 8.236 8.317 -0.081 RESID 65 (D): N 120.234 120.234 120.226 0.008 RESID 65 (D): HA 4.481 4.481 4.326 0.155 RESID 65 (D): CA 57.301 57.301 57.063 0.238 RESID 65 (D): CB 40.773 40.773 40.441 0.332 RESID 65 (D): H 8.257 8.257 8.167 0.090 RESID 66 (Y): HA 4.598 4.598 4.194 0.404 RESID 66 (Y): C 178.524 178.524 178.488 0.036 RESID 66 (Y): CA 60.355 60.355 61.466 -1.111 RESID 66 (Y): CB 37.796 37.796 38.178 -0.382 RESID 67 (Y): N 122.741 122.741 121.128 1.613 RESID 67 (Y): HA 4.044 4.044 4.244 -0.200 RESID 67 (Y): C 178.220 178.220 178.237 -0.017 RESID 67 (Y): CA 61.726 61.726 62.092 -0.366 RESID 67 (Y): CB 38.932 38.932 38.488 0.444 RESID 67 (Y): H 9.083 9.083 8.868 0.215 RESID 68 (N): N 118.530 118.530 117.836 0.694 RESID 68 (N): HA 4.378 4.378 4.450 -0.072 RESID 68 (N): C 176.633 176.633 177.989 -1.356 RESID 68 (N): CA 55.293 55.293 55.958 -0.665 RESID 68 (N): CB 37.860 37.860 37.950 -0.090 RESID 68 (N): H 8.796 8.796 8.356 0.440 RESID 69 (T): N 114.328 114.328 113.940 0.388 RESID 69 (T): HA 3.872 3.872 3.928 -0.056 RESID 69 (T): C 174.832 174.832 176.145 -1.313 RESID 69 (T): CA 65.224 65.224 64.927 0.297 RESID 69 (T): CB 69.484 69.484 68.658 0.826 RESID 69 (T): H 7.960 7.960 7.641 0.319 RESID 70 (F): N 118.107 118.107 120.750 -2.643 RESID 70 (F): HA 4.626 4.626 4.256 0.370 RESID 70 (F): C 176.495 176.495 176.542 -0.047 RESID 70 (F): CA 58.409 58.409 59.256 -0.847 RESID 70 (F): CB 40.742 40.742 39.425 1.317 RESID 70 (F): H 8.591 8.591 7.660 0.931 RESID 71 (G): N 109.309 109.309 106.624 2.685 RESID 71 (G): CA 44.684 44.684 44.310 0.374 RESID 71 (G): H 7.893 7.893 7.724 0.169 RESID 72 (P): HA 4.691 4.691 4.603 0.088 RESID 72 (P): C 177.772 177.772 176.324 1.448 RESID 72 (P): CA 63.458 63.458 62.270 1.188 RESID 72 (P): CB 31.823 31.823 32.240 -0.417 RESID 73 (E): N 117.421 117.421 126.064 -8.643 RESID 73 (E): HA 4.061 4.061 4.137 -0.076 RESID 73 (E): C 177.236 177.236 177.039 0.197 RESID 73 (E): CA 58.570 58.570 57.832 0.738 RESID 73 (E): CB 28.853 28.853 29.976 -1.123 RESID 73 (E): H 8.595 8.595 9.068 -0.473 RESID 74 (K): N 116.846 116.846 117.982 -1.136 RESID 74 (K): HA 4.381 4.381 4.279 0.102 RESID 74 (K): C 175.662 175.662 176.284 -0.622 RESID 74 (K): CA 55.263 55.263 56.275 -1.012 RESID 74 (K): CB 33.891 33.891 32.027 1.864 RESID 74 (K): H 7.493 7.493 8.130 -0.637 RESID 75 (V): N 118.056 118.056 121.212 -3.156 RESID 75 (V): HA 4.423 4.423 4.090 0.333 RESID 75 (V): CA 58.438 58.438 61.989 -3.551 RESID 75 (V): CB 33.763 33.763 31.607 2.156 RESID 75 (V): H 7.342 7.342 8.186 -0.844 RESID 76 (P): HA 4.585 4.585 4.465 0.120 RESID 76 (P): C 178.543 178.543 177.548 0.995 RESID 76 (P): CA 61.911 61.911 63.198 -1.287 RESID 76 (P): CB 32.035 32.035 32.174 -0.139 RESID 77 (V): N 119.825 119.825 124.702 -4.877 RESID 77 (V): HA 3.921 3.921 4.035 -0.114 RESID 77 (V): CA 65.316 65.316 64.433 0.883 RESID 77 (V): CB 31.316 31.316 31.154 0.162 RESID 77 (V): H 8.604 8.604 8.594 0.010 RESID 78 (T): N 109.390 109.390 113.064 -3.674 RESID 78 (T): HA 3.914 3.914 4.103 -0.189 RESID 78 (T): C 175.732 175.732 176.344 -0.612 RESID 78 (T): CA 62.803 62.803 65.707 -2.904 RESID 78 (T): CB 68.357 68.357 67.835 0.521 RESID 78 (T): H 7.380 7.380 8.400 -1.020 RESID 79 (A): N 123.661 123.661 123.866 -0.205 RESID 79 (A): HA 4.001 4.001 4.359 -0.358 RESID 79 (A): C 179.527 179.527 179.583 -0.056 RESID 79 (A): CA 55.091 55.091 54.928 0.162 RESID 79 (A): CB 17.561 17.561 18.189 -0.628 RESID 79 (A): H 7.811 7.811 7.610 0.201 RESID 80 (F): N 114.258 114.258 119.690 -5.432 RESID 80 (F): HA 4.452 4.452 4.407 0.045 RESID 80 (F): C 178.586 178.586 177.627 0.959 RESID 80 (F): CA 61.656 61.656 60.800 0.856 RESID 80 (F): CB 37.694 37.694 39.067 -1.373 RESID 80 (F): H 7.306 7.306 8.942 -1.636 RESID 81 (S): N 116.865 116.865 116.520 0.345 RESID 81 (S): CA 61.824 61.824 61.905 -0.081 RESID 81 (S): H 7.733 7.733 7.744 -0.011 RESID 82 (Y): N 121.932 121.932 122.126 -0.194 RESID 82 (Y): HA 4.133 4.133 4.102 0.031 RESID 82 (Y): C 177.701 177.701 177.560 0.141 RESID 82 (Y): CA 60.027 60.027 62.280 -2.253 RESID 82 (Y): CB 34.104 34.104 38.379 -4.275 RESID 82 (Y): H 8.151 8.151 7.895 0.256 RESID 83 (W): N 120.817 120.817 120.210 0.607 RESID 83 (W): HA 4.436 4.436 4.246 0.190 RESID 83 (W): CA 63.975 63.975 60.213 3.762 RESID 83 (W): CB 28.557 28.557 29.219 -0.662 RESID 83 (W): H 8.645 8.645 8.214 0.431 RESID 84 (N): HA 4.230 4.230 3.684 0.546 RESID 84 (N): C 176.140 176.140 177.430 -1.290 RESID 84 (N): CA 56.683 56.683 56.608 0.075 RESID 84 (N): CB 39.116 39.116 37.552 1.564 RESID 85 (L): N 121.884 121.884 121.616 0.268 RESID 85 (L): HA 4.054 4.054 4.024 0.030 RESID 85 (L): C 178.369 178.369 178.135 0.234 RESID 85 (L): CA 58.228 58.228 57.914 0.314 RESID 85 (L): CB 41.576 41.576 41.864 -0.288 RESID 85 (L): H 7.751 7.751 8.026 -0.275 RESID 86 (I): N 116.825 116.825 119.078 -2.253 RESID 86 (I): HA 3.462 3.462 3.561 -0.099 RESID 86 (I): C 176.809 176.809 177.927 -1.118 RESID 86 (I): CA 61.345 61.345 65.445 -4.100 RESID 86 (I): CB 34.099 34.099 37.581 -3.482 RESID 86 (I): H 7.952 7.952 8.568 -0.616 RESID 87 (K): N 121.846 121.846 120.726 1.120 RESID 87 (K): HA 3.231 3.231 3.978 -0.747 RESID 87 (K): C 177.221 177.221 178.240 -1.019 RESID 87 (K): CA 60.033 60.033 59.791 0.242 RESID 87 (K): CB 31.005 31.005 32.138 -1.133 RESID 87 (K): H 7.876 7.876 7.985 -0.109 RESID 88 (E): N 116.331 116.331 119.073 -2.742 RESID 88 (E): HA 3.861 3.861 4.354 -0.493 RESID 88 (E): C 178.810 178.810 178.899 -0.089 RESID 88 (E): CA 58.949 58.949 58.062 0.887 RESID 88 (E): CB 29.221 29.221 28.850 0.371 RESID 88 (E): H 7.679 7.679 7.601 0.078 RESID 89 (L): N 118.090 118.090 121.547 -3.457 RESID 89 (L): HA 3.909 3.909 4.047 -0.138 RESID 89 (L): CA 57.688 57.688 58.115 -0.427 RESID 89 (L): CB 41.436 41.436 41.975 -0.539 RESID 89 (L): H 7.441 7.441 8.130 -0.689 RESID 90 (I): HA 3.344 3.344 3.705 -0.361 RESID 90 (I): CA 65.082 65.082 64.446 0.636 RESID 90 (I): CB 37.556 37.556 37.215 0.341 RESID 91 (D): HA 3.894 3.894 4.367 -0.473 RESID 91 (D): CA 57.678 57.678 55.955 1.723 RESID 91 (D): CB 40.546 40.546 40.522 0.024 RESID 92 (K): N 119.422 119.422 119.143 0.279 RESID 92 (K): CA 54.600 54.600 57.210 -2.610 RESID 92 (K): CB 32.014 32.014 32.976 -0.962 RESID 92 (K): H 7.903 7.903 7.528 0.375 RESID 93 (K): HA 4.541 4.541 4.105 0.436 RESID 93 (K): CA 55.202 55.202 58.620 -3.417 RESID 93 (K): CB 31.758 31.758 32.669 -0.911 RESID 94 (E): N 115.922 115.922 119.564 -3.642 RESID 94 (E): HA 4.283 4.283 4.447 -0.164 RESID 94 (E): C 175.613 175.613 176.401 -0.788 RESID 94 (E): CA 56.296 56.296 55.096 1.200 RESID 94 (E): CB 29.415 29.415 29.044 0.371 RESID 94 (E): H 8.140 8.140 8.435 -0.295 RESID 95 (V): N 121.304 121.304 119.215 2.089 RESID 95 (V): HA 3.773 3.773 3.732 0.041 RESID 95 (V): CA 62.257 62.257 64.225 -1.968 RESID 95 (V): CB 32.047 32.047 32.125 -0.078 RESID 95 (V): H 8.003 8.003 7.649 0.354 RESID 96 (N): H 7.518 7.518 7.833 -0.315 RESID 97 (P): HA 4.319 4.319 4.213 0.106 RESID 97 (P): C 179.088 179.088 177.851 1.237 RESID 97 (P): CA 64.963 64.963 65.121 -0.158 RESID 97 (P): CB 32.035 32.035 31.935 0.100 RESID 98 (Q): N 117.793 117.793 117.124 0.669 RESID 98 (Q): HA 3.952 3.952 4.073 -0.121 RESID 98 (Q): C 179.272 179.272 177.566 1.706 RESID 98 (Q): CA 55.691 55.691 58.508 -2.817 RESID 98 (Q): CB 28.378 28.378 27.198 1.179 RESID 98 (Q): H 8.351 8.351 8.466 -0.115 RESID 99 (V): N 121.247 121.247 120.957 0.290 RESID 99 (V): HA 3.440 3.440 3.831 -0.391 RESID 99 (V): CA 67.776 67.776 65.731 2.045 RESID 99 (V): CB 31.574 31.574 31.380 0.194 RESID 99 (V): H 7.901 7.901 7.843 0.058 RESID 101 (A): HA 4.218 4.218 4.103 0.115 RESID 101 (A): C 179.599 179.599 179.426 0.173 RESID 101 (A): CA 54.685 54.685 54.766 -0.081 RESID 101 (A): CB 17.562 17.562 17.917 -0.355 RESID 102 (A): N 119.533 119.533 121.290 -1.757 RESID 102 (A): HA 4.005 4.005 4.085 -0.080 RESID 102 (A): C 180.970 180.970 178.993 1.977 RESID 102 (A): CA 55.013 55.013 54.450 0.562 RESID 102 (A): CB 17.422 17.422 18.512 -1.090 RESID 102 (A): H 7.559 7.559 7.822 -0.263 RESID 103 (V): N 122.669 122.669 117.906 4.763 RESID 103 (V): HA 4.087 4.087 3.785 0.302 RESID 103 (V): C 175.666 175.666 176.352 -0.686 RESID 103 (V): CA 61.850 61.850 63.677 -1.827 RESID 103 (V): CB 32.576 32.576 30.529 2.047 RESID 103 (V): H 8.851 8.851 7.712 1.139 RESID 104 (A): N 128.048 128.048 121.818 6.230 RESID 104 (A): HA 4.288 4.288 4.093 0.195 RESID 104 (A): C 177.344 177.344 178.069 -0.725 RESID 104 (A): CA 52.194 52.194 54.043 -1.849 RESID 104 (A): CB 19.021 19.021 19.044 -0.023 RESID 104 (A): H 8.374 8.374 7.655 0.719 RESID 105 (Q): N 120.285 120.285 119.319 0.966 RESID 105 (Q): HA 4.281 4.281 4.149 0.132 RESID 105 (Q): CA 55.656 55.656 56.048 -0.392 RESID 105 (Q): CB 32.581 32.581 28.198 4.383 RESID 105 (Q): H 8.374 8.374 7.539 0.835 RESID 106 (T): HA 4.293 4.293 4.112 0.181 RESID 106 (T): C 174.384 174.384 174.806 -0.422 RESID 106 (T): CA 61.663 61.663 63.822 -2.159 RESID 106 (T): CB 69.458 69.458 69.359 0.099 RESID 107 (E): N 122.744 122.744 120.306 2.438 RESID 107 (E): HA 4.241 4.241 4.560 -0.319 RESID 107 (E): C 176.331 176.331 174.494 1.837 RESID 107 (E): CA 56.621 56.621 54.809 1.812 RESID 107 (E): CB 30.004 30.004 32.133 -2.129 RESID 107 (E): H 8.415 8.415 7.723 0.692 RESID 108 (E): N 121.993 121.993 119.984 2.009 RESID 108 (E): HA 4.184 4.184 4.571 -0.387 RESID 108 (E): C 176.404 176.404 177.756 -1.352 RESID 108 (E): CA 56.721 56.721 55.275 1.446 RESID 108 (E): CB 29.770 29.770 30.639 -0.869 RESID 108 (E): H 8.334 8.334 8.692 -0.358 RESID 109 (I): N 122.204 122.204 122.654 -0.450 RESID 109 (I): HA 4.052 4.052 3.699 0.353 RESID 109 (I): C 176.261 176.261 176.503 -0.242 RESID 109 (I): CA 61.245 61.245 63.477 -2.232 RESID 109 (I): CB 38.157 38.157 37.684 0.473 RESID 109 (I): H 8.068 8.068 8.903 -0.835 RESID 110 (L): N 125.608 125.608 120.920 4.688 RESID 110 (L): HA 4.295 4.295 4.019 0.276 RESID 110 (L): C 177.275 177.275 179.058 -1.783 RESID 110 (L): CA 55.103 55.103 57.284 -2.181 RESID 110 (L): CB 41.929 41.929 41.451 0.478 RESID 110 (L): H 8.187 8.187 7.598 0.589 RESID 111 (K): N 122.154 122.154 118.571 3.583 RESID 111 (K): HA 4.278 4.278 4.217 0.061 RESID 111 (K): C 176.606 176.606 177.182 -0.576 RESID 111 (K): CA 56.125 56.125 58.304 -2.179 RESID 111 (K): CB 32.423 32.423 32.255 0.168 RESID 111 (K): H 8.206 8.206 8.040 0.166 RESID 112 (S): N 116.381 116.381 113.219 3.162 RESID 112 (S): HA 4.395 4.395 4.225 0.170 RESID 112 (S): C 175.168 175.168 176.047 -0.879 RESID 112 (S): CA 58.456 58.456 60.902 -2.446 RESID 112 (S): CB 63.495 63.495 63.215 0.280 RESID 112 (S): H 8.217 8.217 7.524 0.693 RESID 113 (N): N 119.799 119.799 118.347 1.452 RESID 113 (N): HA 4.699 4.699 4.581 0.118 RESID 113 (N): C 175.552 175.552 175.487 0.065 RESID 113 (N): CA 53.592 53.592 54.885 -1.293 RESID 113 (N): CB 38.772 38.772 39.197 -0.425 RESID 113 (N): H 7.950 7.950 7.837 0.113 RESID 114 (S): N 115.430 115.430 111.561 3.869 RESID 114 (S): HA 4.382 4.382 4.780 -0.398 RESID 114 (S): C 174.558 174.558 173.524 1.034 RESID 114 (S): CA 58.919 58.919 57.303 1.616 RESID 114 (S): CB 63.494 63.494 65.161 -1.667 RESID 114 (S): H 7.970 7.970 7.455 0.515 RESID 115 (Q): N 121.973 121.973 118.802 3.171 RESID 115 (Q): HA 4.347 4.347 4.029 0.318 RESID 115 (Q): C 176.246 176.246 175.640 0.606 RESID 115 (Q): CA 56.036 56.036 58.857 -2.821 RESID 115 (Q): CB 29.196 29.196 28.951 0.245 RESID 115 (Q): H 8.382 8.382 8.731 -0.349 RESID 116 (T): N 114.701 114.701 105.698 9.003 RESID 116 (T): HA 4.238 4.238 4.423 -0.185 RESID 116 (T): C 174.276 174.276 173.184 1.092 RESID 116 (T): CA 62.221 62.221 60.433 1.788 RESID 116 (T): CB 69.405 69.405 70.365 -0.960 RESID 116 (T): H 8.070 8.070 7.072 0.998 RESID 117 (D): N 122.566 122.566 120.834 1.732 RESID 117 (D): HA 4.575 4.575 4.475 0.100 RESID 117 (D): C 176.241 176.241 176.080 0.161 RESID 117 (D): CA 54.286 54.286 56.277 -1.991 RESID 117 (D): CB 40.609 40.609 41.073 -0.464 RESID 117 (D): H 8.288 8.288 8.413 -0.125 RESID 118 (L): N 122.118 122.118 121.141 0.977 RESID 118 (L): HA 4.163 4.163 4.519 -0.356 RESID 118 (L): C 177.637 177.637 175.637 2.000 RESID 118 (L): CA 55.475 55.475 53.449 2.026 RESID 118 (L): CB 41.964 41.964 43.062 -1.098 RESID 118 (L): H 8.088 8.088 7.304 0.784 RESID 119 (E): N 119.527 119.527 123.440 -3.913 RESID 119 (E): HA 4.086 4.086 4.138 -0.052 RESID 119 (E): C 176.265 176.265 176.891 -0.626 RESID 119 (E): CA 56.569 56.569 57.044 -0.475 RESID 119 (E): CB 29.486 29.486 29.910 -0.424 RESID 119 (E): H 8.134 8.134 8.654 -0.520 RESID 120 (H): N 118.076 118.076 122.259 -4.183 RESID 120 (H): HA 4.485 4.485 4.351 0.134 RESID 120 (H): CA 55.422 55.422 58.907 -3.485 RESID 120 (H): CB 28.628 28.628 30.416 -1.788 RESID 120 (H): H 8.134 8.134 8.674 -0.540 RESID 121 (H): N 119.323 119.323 118.057 1.266 RESID 121 (H): HA 4.242 4.242 4.694 -0.452 RESID 121 (H): CA 56.732 56.732 55.518 1.214 RESID 121 (H): H 8.372 8.372 8.068 0.304 RESID 122 (H): N 126.032 126.032 125.430 0.602 RESID 122 (H): CA 57.036 57.036 55.594 1.442 RESID 122 (H): CB 29.923 29.923 30.144 -0.221 RESID 122 (H): H 7.900 7.900 8.218 -0.318 RESID 123 (H): N 121.012 121.012 123.863 -2.851 RESID 123 (H): HA 4.595 4.595 4.252 0.343 RESID 123 (H): CA 55.372 55.372 58.531 -3.159 RESID 123 (H): CB 29.165 29.165 30.294 -1.129 RESID 123 (H): H 8.595 8.595 8.631 -0.036 RESID 124 (H): N 120.343 120.343 116.688 3.655 RESID 124 (H): CA 57.380 57.380 55.096 2.284 RESID 124 (H): CB 35.491 35.491 30.727 4.764 RESID 124 (H): H 8.558 8.558 8.091 0.467 N HA C CA CB H RESID 4 (E): -1.458 ----- -3.100 0.772 -0.257 -0.033 RESID 5 (L): -6.431 -0.248 0.360 -0.027 -0.977 -0.361 RESID 6 (S): -5.280 -0.023 1.596 -0.737 0.898 0.161 RESID 7 (Q): -3.068 -0.051 ----- -0.184 ----- 0.041 RESID 8 (H): ----- ----- 1.403 ----- ----- ----- RESID 9 (E): 1.150 -0.001 -0.670 -1.315 -0.594 -0.131 RESID 10 (R): 1.123 0.075 0.036 0.987 -0.477 1.236 RESID 11 (Y): -0.679 0.038 -1.345 -0.639 -0.116 -0.563 RESID 12 (V): 0.240 -0.502 -0.982 0.477 -0.538 0.454 RESID 13 (E): 1.424 0.173 -3.759 -2.777 -1.080 0.769 RESID 14 (Q): -1.024 -0.415 ----- -3.749 1.122 -1.019 RESID 15 (L): ----- 0.114 ----- 0.827 -0.185 ----- RESID 16 (K): ----- -0.098 -1.495 0.832 0.097 ----- RESID 17 (Q): -1.132 -0.116 ----- -0.111 -0.750 0.436 RESID 18 (A): ----- -0.198 -0.054 0.072 -0.515 ----- RESID 19 (L): -0.304 -0.147 -3.428 1.133 -0.986 0.853 RESID 20 (K): -2.503 ----- -1.284 1.119 ----- 0.692 RESID 21 (T): 3.969 -0.013 -0.387 0.744 0.076 0.247 RESID 22 (R): -1.227 0.105 -0.553 -0.802 0.437 -0.417 RESID 23 (G): 1.971 ----- 0.006 0.628 ----- 0.216 RESID 24 (V): -1.950 -0.221 0.384 1.619 -1.438 0.174 RESID 25 (K): 4.613 -0.385 0.621 0.403 -1.681 0.320 RESID 26 (V): 1.692 -0.246 -1.079 0.063 1.754 -0.694 RESID 27 (K): 0.020 -0.431 ----- 0.436 -2.187 0.788 RESID 28 (Y): ----- ----- ----- -5.285 0.109 ----- RESID 29 (A): 0.094 -0.332 0.520 0.337 0.573 -0.065 RESID 30 (D): -2.222 -0.119 0.129 -0.749 -0.685 -1.662 RESID 31 (L): 2.878 -0.679 ----- -1.135 -1.151 -0.006 RESID 32 (L): ----- -0.307 -0.287 -0.082 -0.481 ----- RESID 33 (K): -0.922 0.262 1.342 0.090 -0.665 -0.388 RESID 34 (F): 4.146 ----- ----- -1.821 ----- -0.977 RESID 35 (F): ----- -0.345 -0.798 -0.358 -1.890 ----- RESID 36 (D): 1.245 ----- -1.782 1.441 -0.776 0.324 RESID 37 (F): 2.346 ----- 1.317 0.802 -0.395 -0.204 RESID 38 (V): 5.593 -0.564 -2.273 1.354 -0.863 -0.008 RESID 39 (K): -1.447 -0.315 -1.039 0.589 -0.392 -0.072 RESID 40 (D): -1.688 -0.297 ----- 0.442 -0.052 0.228 RESID 41 (T): -1.455 ----- -1.174 ----- ----- -1.146 RESID 42 (C): -4.777 ----- ----- -3.755 2.704 -1.062 RESID 43 (P): ----- -0.417 -0.092 0.370 -1.881 ----- RESID 44 (W): -1.797 -0.482 2.247 5.702 -1.988 -1.009 RESID 45 (F): 6.007 0.035 ----- 6.014 -2.936 -0.556 RESID 46 (P): ----- 0.060 -0.954 1.071 -1.123 ----- RESID 47 (Q): -2.626 0.545 0.620 0.175 0.784 -1.197 RESID 48 (E): 0.512 0.067 2.441 0.424 -0.863 0.549 RESID 49 (G): 0.929 ----- -4.066 2.492 ----- 0.161 RESID 50 (T): -0.738 -0.061 ----- -1.334 0.759 -0.449 RESID 51 (I): ----- -0.249 -1.177 -1.060 -5.658 ----- RESID 52 (D): -3.093 -0.042 0.048 -0.111 0.097 0.206 RESID 53 (I): -6.387 0.265 -0.574 -0.945 -0.132 0.011 RESID 54 (K): 2.919 0.163 1.546 0.115 -0.445 0.012 RESID 55 (R): 1.383 0.322 0.952 0.604 7.047 1.294 RESID 56 (W): -0.589 0.491 2.432 0.394 0.739 1.125 RESID 57 (R): 2.778 1.002 0.323 0.469 0.032 1.659 RESID 58 (R): 1.486 0.182 1.101 0.418 0.062 0.282 RESID 59 (V): 3.450 -0.284 -0.947 0.304 -0.564 0.083 RESID 60 (G): -1.825 ----- 0.127 -1.133 ----- -0.156 RESID 61 (D): 0.559 -0.249 -0.084 0.185 -0.640 -0.303 RESID 62 (C): 2.065 ----- 0.223 -1.114 -0.515 -0.274 RESID 63 (F): 0.187 -0.228 0.036 -4.421 -2.091 0.325 RESID 64 (Q): -1.200 0.146 -0.191 -0.078 0.268 -0.081 RESID 65 (D): 0.008 0.155 ----- 0.238 0.332 0.090 RESID 66 (Y): ----- 0.404 0.036 -1.111 -0.382 ----- RESID 67 (Y): 1.613 -0.200 -0.017 -0.366 0.444 0.215 RESID 68 (N): 0.694 -0.072 -1.356 -0.665 -0.090 0.440 RESID 69 (T): 0.388 -0.056 -1.313 0.297 0.826 0.319 RESID 70 (F): -2.643 0.370 -0.047 -0.847 1.317 0.931 RESID 71 (G): 2.685 ----- ----- 0.374 ----- 0.169 RESID 72 (P): ----- 0.088 1.448 1.188 -0.417 ----- RESID 73 (E): -8.643 -0.076 0.197 0.738 -1.123 -0.473 RESID 74 (K): -1.136 0.102 -0.622 -1.012 1.864 -0.637 RESID 75 (V): -3.156 0.333 ----- -3.551 2.156 -0.844 RESID 76 (P): ----- 0.120 0.995 -1.287 -0.139 ----- RESID 77 (V): -4.877 -0.114 ----- 0.883 0.162 0.010 RESID 78 (T): -3.674 -0.189 -0.612 -2.904 0.521 -1.020 RESID 79 (A): -0.205 -0.358 -0.056 0.162 -0.628 0.201 RESID 80 (F): -5.432 0.045 0.959 0.856 -1.373 -1.636 RESID 81 (S): 0.345 ----- ----- -0.081 ----- -0.011 RESID 82 (Y): -0.194 0.031 0.141 -2.253 -4.275 0.256 RESID 83 (W): 0.607 0.190 ----- 3.762 -0.662 0.431 RESID 84 (N): ----- 0.546 -1.290 0.075 1.564 ----- RESID 85 (L): 0.268 0.030 0.234 0.314 -0.288 -0.275 RESID 86 (I): -2.253 -0.099 -1.118 -4.100 -3.482 -0.616 RESID 87 (K): 1.120 -0.747 -1.019 0.242 -1.133 -0.109 RESID 88 (E): -2.742 -0.493 -0.089 0.887 0.371 0.078 RESID 89 (L): -3.457 -0.138 ----- -0.427 -0.539 -0.689 RESID 90 (I): ----- -0.361 ----- 0.636 0.341 ----- RESID 91 (D): ----- -0.473 ----- 1.723 0.024 ----- RESID 92 (K): 0.279 ----- ----- -2.610 -0.962 0.375 RESID 93 (K): ----- 0.436 ----- -3.417 -0.911 ----- RESID 94 (E): -3.642 -0.164 -0.788 1.200 0.371 -0.295 RESID 95 (V): 2.089 0.041 ----- -1.968 -0.078 0.354 RESID 96 (N): ----- ----- ----- ----- ----- -0.315 RESID 97 (P): ----- 0.106 1.237 -0.158 0.100 ----- RESID 98 (Q): 0.669 -0.121 1.706 -2.817 1.179 -0.115 RESID 99 (V): 0.290 -0.391 ----- 2.045 0.194 0.058 RESID 101 (A): ----- 0.115 0.173 -0.081 -0.355 ----- RESID 102 (A): -1.757 -0.080 1.977 0.562 -1.090 -0.263 RESID 103 (V): 4.763 0.302 -0.686 -1.827 2.047 1.139 RESID 104 (A): 6.230 0.195 -0.725 -1.849 -0.023 0.719 RESID 105 (Q): 0.966 0.132 ----- -0.392 4.383 0.835 RESID 106 (T): ----- 0.181 -0.422 -2.159 0.099 ----- RESID 107 (E): 2.438 -0.319 1.837 1.812 -2.129 0.692 RESID 108 (E): 2.009 -0.387 -1.352 1.446 -0.869 -0.358 RESID 109 (I): -0.450 0.353 -0.242 -2.232 0.473 -0.835 RESID 110 (L): 4.688 0.276 -1.783 -2.181 0.478 0.589 RESID 111 (K): 3.583 0.061 -0.576 -2.179 0.168 0.166 RESID 112 (S): 3.162 0.170 -0.879 -2.446 0.280 0.693 RESID 113 (N): 1.452 0.118 0.065 -1.293 -0.425 0.113 RESID 114 (S): 3.869 -0.398 1.034 1.616 -1.667 0.515 RESID 115 (Q): 3.171 0.318 0.606 -2.821 0.245 -0.349 RESID 116 (T): 9.003 -0.185 1.092 1.788 -0.960 0.998 RESID 117 (D): 1.732 0.100 0.161 -1.991 -0.464 -0.125 RESID 118 (L): 0.977 -0.356 2.000 2.026 -1.098 0.784 RESID 119 (E): -3.913 -0.052 -0.626 -0.475 -0.424 -0.520 RESID 120 (H): -4.183 0.134 ----- -3.485 -1.788 -0.540 RESID 121 (H): 1.266 -0.452 ----- 1.214 ----- 0.304 RESID 122 (H): 0.602 ----- ----- 1.442 -0.221 -0.318 RESID 123 (H): -2.851 0.343 ----- -3.159 -1.129 -0.036 RESID 124 (H): 3.655 ----- ----- 2.284 4.764 0.467 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 100 Average Difference: -0.108 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 107 Average Difference: 0.042 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 89 Average Difference: 0.145 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.817 ppm Count: 118 Average Difference: 0.235 +/- 1.810 ppm DATA CS_STAT_INFO CB RMS: 1.550 ppm Count: 108 Average Difference: 0.230 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 101 Average Difference: -0.022 +/- 0.625 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 122.228 122.228 119.866 2.362 RESID 3 (Q): HA 3.896 3.896 3.920 -0.024 RESID 3 (Q): C 178.672 178.672 178.052 0.620 RESID 3 (Q): CA 58.794 58.794 58.829 -0.035 RESID 3 (Q): H 9.310 9.310 8.626 0.684 RESID 4 (E): N 119.529 119.529 119.901 -0.372 RESID 4 (E): C 175.504 175.504 178.966 -3.462 RESID 4 (E): CA 59.561 59.561 58.751 0.810 RESID 4 (E): CB 28.876 28.876 28.888 -0.012 RESID 4 (E): H 8.489 8.489 8.579 -0.090 RESID 5 (L): N 114.832 114.832 121.791 -6.959 RESID 5 (L): HA 3.716 3.716 3.959 -0.243 RESID 5 (L): C 178.276 178.276 177.764 0.512 RESID 5 (L): CA 57.813 57.813 58.151 -0.338 RESID 5 (L): CB 40.844 40.844 41.838 -0.994 RESID 5 (L): H 8.210 8.210 8.565 -0.355 RESID 6 (S): N 109.726 109.726 113.600 -3.874 RESID 6 (S): HA 4.127 4.127 4.018 0.109 RESID 6 (S): C 178.508 178.508 177.085 1.423 RESID 6 (S): CA 60.401 60.401 61.178 -0.777 RESID 6 (S): CB 63.535 63.535 62.727 0.808 RESID 6 (S): H 8.247 8.247 7.975 0.272 RESID 7 (Q): N 117.203 117.203 120.173 -2.970 RESID 7 (Q): HA 4.026 4.026 4.055 -0.029 RESID 7 (Q): CA 58.474 58.474 58.622 -0.148 RESID 7 (Q): H 8.719 8.719 8.743 -0.024 RESID 8 (H): C 178.622 178.622 177.605 1.017 RESID 9 (E): N 120.357 120.357 118.682 1.675 RESID 9 (E): HA 3.969 3.969 4.158 -0.189 RESID 9 (E): C 178.408 178.408 179.186 -0.778 RESID 9 (E): CA 58.244 58.244 59.687 -1.443 RESID 9 (E): CB 29.013 29.013 29.485 -0.472 RESID 9 (E): H 7.701 7.701 7.957 -0.256 RESID 10 (R): N 118.791 118.791 119.183 -0.392 RESID 10 (R): HA 4.124 4.124 4.011 0.113 RESID 10 (R): C 178.599 178.599 178.574 0.025 RESID 10 (R): CA 58.633 58.633 59.316 -0.682 RESID 10 (R): CB 29.005 29.005 30.269 -1.264 RESID 10 (R): H 8.910 8.910 7.585 1.325 RESID 11 (Y): N 121.239 121.239 121.360 -0.121 RESID 11 (Y): HA 4.186 4.186 4.058 0.128 RESID 11 (Y): C 176.644 176.644 177.588 -0.944 RESID 11 (Y): CA 61.311 61.311 60.957 0.354 RESID 11 (Y): CB 37.956 37.956 37.753 0.203 RESID 11 (Y): H 7.562 7.562 8.512 -0.950 RESID 12 (V): N 119.249 119.249 118.421 0.828 RESID 12 (V): HA 3.119 3.119 2.660 0.459 RESID 12 (V): C 177.275 177.275 178.158 -0.883 RESID 12 (V): CA 66.925 66.925 66.184 0.741 RESID 12 (V): CB 30.981 30.981 31.044 -0.063 RESID 12 (V): H 8.087 8.087 7.225 0.862 RESID 13 (E): N 119.569 119.569 118.536 1.033 RESID 13 (E): HA 4.213 4.213 3.836 0.377 RESID 13 (E): C 175.207 175.207 178.722 -3.515 RESID 13 (E): CA 55.971 55.971 59.259 -3.288 RESID 13 (E): CB 28.439 28.439 29.480 -1.041 RESID 13 (E): H 8.312 8.312 7.419 0.893 RESID 14 (Q): N 119.375 119.375 120.269 -0.894 RESID 14 (Q): HA 3.657 3.657 4.111 -0.454 RESID 14 (Q): CA 54.294 54.294 58.699 -4.404 RESID 14 (Q): CB 29.681 29.681 28.174 1.507 RESID 14 (Q): H 7.690 7.690 8.712 -1.022 RESID 15 (L): HA 3.865 3.865 3.989 -0.124 RESID 15 (L): CA 58.177 58.177 57.557 0.620 RESID 15 (L): CB 40.693 40.693 41.281 -0.588 RESID 16 (K): HA 3.737 3.737 3.916 -0.179 RESID 16 (K): C 177.817 177.817 179.627 -1.810 RESID 16 (K): CA 60.352 60.352 59.444 0.908 RESID 16 (K): CB 32.106 32.106 32.040 0.066 RESID 17 (Q): N 117.498 117.498 118.530 -1.032 RESID 17 (Q): HA 3.864 3.864 4.051 -0.187 RESID 17 (Q): CA 58.307 58.307 58.364 -0.057 RESID 17 (Q): CB 27.788 27.788 28.666 -0.878 RESID 17 (Q): H 7.862 7.862 8.137 -0.275 RESID 18 (A): HA 3.793 3.793 4.034 -0.241 RESID 18 (A): C 179.147 179.147 179.515 -0.368 RESID 18 (A): CA 54.792 54.792 54.827 -0.035 RESID 18 (A): CB 17.693 17.693 18.273 -0.580 RESID 19 (L): N 117.278 117.278 117.775 -0.497 RESID 19 (L): HA 3.784 3.784 3.919 -0.135 RESID 19 (L): C 174.935 174.935 178.385 -3.450 RESID 19 (L): CA 57.731 57.731 56.775 0.956 RESID 19 (L): CB 40.703 40.703 41.643 -0.940 RESID 19 (L): H 8.168 8.168 7.533 0.635 RESID 20 (K): N 118.025 118.025 120.348 -2.323 RESID 20 (K): C 177.982 177.982 179.264 -1.282 RESID 20 (K): CA 60.439 60.439 59.272 1.167 RESID 20 (K): H 8.345 8.345 7.503 0.842 RESID 21 (T): N 116.345 116.345 112.128 4.217 RESID 21 (T): HA 4.126 4.126 4.125 0.001 RESID 21 (T): C 175.469 175.469 175.792 -0.323 RESID 21 (T): CA 64.643 64.643 64.794 -0.151 RESID 21 (T): CB 68.652 68.652 68.650 0.002 RESID 21 (T): H 7.896 7.896 7.639 0.257 RESID 22 (R): N 118.792 118.792 120.297 -1.505 RESID 22 (R): HA 4.375 4.375 4.217 0.158 RESID 22 (R): C 176.364 176.364 176.703 -0.339 RESID 22 (R): CA 54.157 54.157 55.291 -1.134 RESID 22 (R): CB 29.453 29.453 28.729 0.724 RESID 22 (R): H 7.317 7.317 7.835 -0.518 RESID 23 (G): N 108.428 108.428 106.292 2.136 RESID 23 (G): C 174.154 174.154 173.978 0.176 RESID 23 (G): CA 45.953 45.953 45.367 0.586 RESID 23 (G): H 7.881 7.881 7.795 0.086 RESID 24 (V): N 117.319 117.319 118.356 -1.037 RESID 24 (V): HA 4.036 4.036 4.213 -0.177 RESID 24 (V): C 175.601 175.601 174.927 0.674 RESID 24 (V): CA 61.635 61.635 60.175 1.460 RESID 24 (V): CB 32.589 32.589 33.953 -1.364 RESID 24 (V): H 7.431 7.431 7.225 0.206 RESID 25 (K): N 127.424 127.424 121.941 5.483 RESID 25 (K): HA 4.336 4.336 4.679 -0.343 RESID 25 (K): C 175.550 175.550 174.851 0.699 RESID 25 (K): CA 55.811 55.811 55.465 0.346 RESID 25 (K): CB 32.269 32.269 34.142 -1.873 RESID 25 (K): H 8.665 8.665 8.304 0.361 RESID 26 (V): N 120.764 120.764 117.062 3.702 RESID 26 (V): HA 4.140 4.140 4.509 -0.369 RESID 26 (V): C 174.206 174.206 175.161 -0.955 RESID 26 (V): CA 60.316 60.316 61.049 -0.733 RESID 26 (V): CB 33.920 33.920 33.555 0.365 RESID 26 (V): H 7.545 7.545 8.243 -0.698 RESID 27 (K): N 125.707 125.707 125.842 -0.135 RESID 27 (K): HA 4.115 4.115 4.406 -0.291 RESID 27 (K): CA 55.211 55.211 54.199 1.012 RESID 27 (K): CB 31.930 31.930 35.847 -3.917 RESID 27 (K): H 8.608 8.608 8.001 0.607 RESID 28 (Y): CA 56.418 56.418 61.586 -5.168 RESID 28 (Y): CB 37.036 37.036 37.346 -0.310 RESID 29 (A): N 120.712 120.712 121.284 -0.572 RESID 29 (A): HA 3.712 3.712 4.031 -0.319 RESID 29 (A): C 180.210 180.210 179.601 0.609 RESID 29 (A): CA 54.911 54.911 54.637 0.274 RESID 29 (A): CB 18.034 18.034 17.516 0.518 RESID 29 (A): H 8.326 8.326 8.421 -0.095 RESID 30 (D): N 117.166 117.166 119.607 -2.441 RESID 30 (D): HA 4.379 4.379 4.338 0.041 RESID 30 (D): C 178.427 178.427 178.518 -0.091 RESID 30 (D): CA 56.459 56.459 57.409 -0.950 RESID 30 (D): CB 39.962 39.962 40.152 -0.190 RESID 30 (D): H 6.913 6.913 8.556 -1.643 RESID 31 (L): N 123.105 123.105 120.021 3.084 RESID 31 (L): HA 3.491 3.491 4.224 -0.733 RESID 31 (L): CA 56.841 56.841 58.109 -1.268 RESID 31 (L): CB 40.888 40.888 42.040 -1.152 RESID 31 (L): H 7.543 7.543 7.582 -0.039 RESID 32 (L): HA 3.611 3.611 3.941 -0.330 RESID 32 (L): C 179.120 179.120 179.350 -0.230 RESID 32 (L): CA 58.103 58.103 58.149 -0.046 RESID 32 (L): CB 40.594 40.594 41.145 -0.551 RESID 33 (K): N 118.074 118.074 118.853 -0.779 RESID 33 (K): HA 4.202 4.202 4.147 0.055 RESID 33 (K): C 180.044 180.044 178.692 1.352 RESID 33 (K): CA 59.081 59.081 59.053 0.028 RESID 33 (K): CB 31.735 31.735 32.648 -0.912 RESID 33 (K): H 7.189 7.189 7.956 -0.767 RESID 34 (F): N 122.977 122.977 120.724 2.253 RESID 34 (F): CA 60.402 60.402 61.897 -1.495 RESID 34 (F): H 7.768 7.768 8.752 -0.984 RESID 35 (F): HA 3.800 3.800 4.128 -0.329 RESID 35 (F): C 176.355 176.355 177.159 -0.804 RESID 35 (F): CA 61.813 61.813 62.139 -0.326 RESID 35 (F): CB 37.164 37.164 39.137 -1.973 RESID 36 (D): N 119.969 119.969 119.898 0.071 RESID 36 (D): C 177.087 177.087 178.883 -1.796 RESID 36 (D): CA 58.278 58.278 57.399 0.879 RESID 36 (D): CB 39.578 39.578 40.303 -0.725 RESID 36 (D): H 8.338 8.338 7.959 0.379 RESID 37 (F): N 122.901 122.901 119.251 3.650 RESID 37 (F): C 178.788 178.788 177.824 0.964 RESID 37 (F): CA 61.416 61.416 60.636 0.780 RESID 37 (F): CB 38.369 38.369 38.828 -0.459 RESID 37 (F): H 7.860 7.860 8.230 -0.370 RESID 38 (V): N 122.329 122.329 114.156 8.173 RESID 38 (V): HA 3.100 3.100 3.651 -0.551 RESID 38 (V): C 176.147 176.147 177.605 -1.458 RESID 38 (V): CA 67.153 67.153 65.200 1.953 RESID 38 (V): CB 30.625 30.625 31.631 -1.006 RESID 38 (V): H 8.451 8.451 7.540 0.911 RESID 39 (K): N 118.837 118.837 119.604 -0.767 RESID 39 (K): HA 3.473 3.473 3.875 -0.402 RESID 39 (K): C 176.361 176.361 177.861 -1.500 RESID 39 (K): CA 59.519 59.519 59.085 0.434 RESID 39 (K): CB 31.628 31.628 32.070 -0.442 RESID 39 (K): H 7.581 7.581 7.966 -0.385 RESID 40 (D): N 116.210 116.210 118.680 -2.470 RESID 40 (D): HA 4.261 4.261 4.404 -0.143 RESID 40 (D): CA 56.580 56.580 56.645 -0.065 RESID 40 (D): CB 40.977 40.977 40.718 0.259 RESID 40 (D): H 8.052 8.052 7.790 0.262 RESID 41 (T): N 109.215 109.215 108.250 0.965 RESID 41 (T): C 174.559 174.559 174.494 0.065 RESID 41 (T): H 7.232 7.232 7.780 -0.548 RESID 42 (C): N 117.927 117.927 120.669 -2.742 RESID 42 (C): CA 55.865 55.865 58.509 -2.644 RESID 42 (C): CB 28.500 28.500 25.288 3.212 RESID 42 (C): H 7.197 7.197 8.623 -1.426 RESID 43 (P): HA 3.987 3.987 4.359 -0.372 RESID 43 (P): C 176.688 176.688 177.328 -0.640 RESID 43 (P): CA 65.206 65.206 64.616 0.590 RESID 43 (P): CB 30.767 30.767 31.955 -1.188 RESID 44 (W): N 113.805 113.805 118.184 -4.379 RESID 44 (W): HA 4.361 4.361 4.739 -0.378 RESID 44 (W): C 176.982 176.982 175.587 1.395 RESID 44 (W): CA 61.758 61.758 57.617 4.141 RESID 44 (W): CB 27.771 27.771 28.663 -0.892 RESID 44 (W): H 6.632 6.632 7.984 -1.352 RESID 45 (F): N 123.019 123.019 116.163 6.856 RESID 45 (F): HA 4.043 4.043 4.174 -0.131 RESID 45 (F): CA 62.990 62.990 58.566 4.424 RESID 45 (F): CB 35.109 35.109 36.637 -1.528 RESID 45 (F): H 7.302 7.302 7.431 -0.129 RESID 46 (P): HA 4.015 4.015 4.489 -0.473 RESID 46 (P): C 176.462 176.462 177.379 -0.917 RESID 46 (P): CA 64.582 64.582 64.981 -0.399 RESID 46 (P): CB 30.254 30.254 31.751 -1.497 RESID 47 (Q): N 114.404 114.404 116.120 -1.716 RESID 47 (Q): HA 3.941 3.941 4.134 -0.193 RESID 47 (Q): C 177.234 177.234 177.027 0.207 RESID 47 (Q): CA 58.328 58.328 58.295 0.033 RESID 47 (Q): CB 28.471 28.471 28.576 -0.105 RESID 47 (Q): H 6.544 6.544 8.590 -2.046 RESID 48 (E): N 117.356 117.356 117.570 -0.214 RESID 48 (E): HA 4.085 4.085 4.268 -0.183 RESID 48 (E): C 179.130 179.130 176.826 2.304 RESID 48 (E): CA 58.215 58.215 56.218 1.997 RESID 48 (E): CB 29.247 29.247 30.591 -1.344 RESID 48 (E): H 7.710 7.710 7.909 -0.199 RESID 49 (G): N 105.456 105.456 108.335 -2.879 RESID 49 (G): C 171.006 171.006 173.547 -2.541 RESID 49 (G): CA 47.085 47.085 45.734 1.351 RESID 49 (G): H 7.296 7.296 8.200 -0.904 RESID 50 (T): N 114.015 114.015 113.077 0.938 RESID 50 (T): HA 4.248 4.248 4.736 -0.488 RESID 50 (T): CA 61.830 61.830 59.635 2.195 RESID 50 (T): CB 70.692 70.692 71.567 -0.875 RESID 50 (T): H 7.599 7.599 7.485 0.114 RESID 51 (I): HA 4.135 4.135 4.508 -0.373 RESID 51 (I): C 172.608 172.608 174.670 -2.062 RESID 51 (I): CA 59.075 59.075 60.736 -1.661 RESID 51 (I): CB 35.416 35.416 39.398 -3.982 RESID 52 (D): N 121.859 121.859 126.632 -4.773 RESID 52 (D): HA 4.625 4.625 4.888 -0.263 RESID 52 (D): C 175.770 175.770 175.512 0.258 RESID 52 (D): CA 51.634 51.634 53.247 -1.613 RESID 52 (D): CB 42.528 42.528 41.890 0.638 RESID 52 (D): H 7.176 7.176 9.134 -1.958 RESID 53 (I): N 119.549 119.549 122.080 -2.531 RESID 53 (I): HA 4.150 4.150 4.178 -0.028 RESID 53 (I): C 176.961 176.961 176.979 -0.018 RESID 53 (I): CA 61.899 61.899 62.463 -0.564 RESID 53 (I): CB 37.700 37.700 39.029 -1.329 RESID 53 (I): H 8.777 8.777 8.635 0.142 RESID 54 (K): N 123.515 123.515 120.841 2.674 RESID 54 (K): HA 4.116 4.116 4.097 0.019 RESID 54 (K): C 180.448 180.448 178.650 1.798 RESID 54 (K): CA 59.934 59.934 59.502 0.431 RESID 54 (K): CB 31.875 31.875 31.954 -0.079 RESID 54 (K): H 8.106 8.106 8.308 -0.202 RESID 55 (R): N 120.371 120.371 120.286 0.085 RESID 55 (R): HA 4.422 4.422 4.000 0.422 RESID 55 (R): C 179.159 179.159 178.143 1.016 RESID 55 (R): CA 59.726 59.726 59.007 0.719 RESID 55 (R): CB 37.368 37.368 29.799 7.569 RESID 55 (R): H 9.183 9.183 8.543 0.640 RESID 56 (W): N 120.755 120.755 120.337 0.418 RESID 56 (W): HA 4.747 4.747 3.886 0.861 RESID 56 (W): C 179.954 179.954 177.052 2.902 RESID 56 (W): CA 60.105 60.105 59.394 0.711 RESID 56 (W): CB 29.997 29.997 28.670 1.327 RESID 56 (W): H 8.927 8.927 8.197 0.730 RESID 57 (R): N 122.194 122.194 120.033 2.161 RESID 57 (R): HA 4.406 4.406 3.131 1.275 RESID 57 (R): C 178.101 178.101 178.094 0.007 RESID 57 (R): CA 60.198 60.198 59.455 0.743 RESID 57 (R): CB 29.585 29.585 29.589 -0.004 RESID 57 (R): H 9.220 9.220 7.247 1.973 RESID 58 (R): N 120.674 120.674 119.230 1.444 RESID 58 (R): HA 4.186 4.186 3.862 0.324 RESID 58 (R): C 179.445 179.445 178.385 1.060 RESID 58 (R): CA 59.832 59.832 59.509 0.323 RESID 58 (R): CB 29.753 29.753 29.967 -0.214 RESID 58 (R): H 7.605 7.605 7.263 0.342 RESID 59 (V): N 121.833 121.833 117.879 3.954 RESID 59 (V): HA 3.675 3.675 3.788 -0.113 RESID 59 (V): C 176.565 176.565 177.074 -0.509 RESID 59 (V): CA 65.920 65.920 65.700 0.220 RESID 59 (V): CB 30.785 30.785 31.787 -1.002 RESID 59 (V): H 7.819 7.819 7.335 0.484 RESID 60 (G): N 106.521 106.521 106.736 -0.215 RESID 60 (G): C 175.923 175.923 175.346 0.577 RESID 60 (G): CA 45.982 45.982 46.996 -1.014 RESID 60 (G): H 7.540 7.540 8.006 -0.466 RESID 61 (D): N 123.066 123.066 123.255 -0.189 RESID 61 (D): HA 4.261 4.261 4.467 -0.206 RESID 61 (D): C 178.537 178.537 178.521 0.016 RESID 61 (D): CA 56.907 56.907 56.521 0.386 RESID 61 (D): CB 39.654 39.654 40.534 -0.880 RESID 61 (D): H 8.197 8.197 8.336 -0.139 RESID 62 (C): N 121.005 121.005 118.965 2.040 RESID 62 (C): C 177.083 177.083 176.921 0.162 RESID 62 (C): CA 62.380 62.380 63.210 -0.830 RESID 62 (C): CB 26.011 26.011 26.409 -0.398 RESID 62 (C): H 7.858 7.858 7.595 0.263 RESID 63 (F): N 119.362 119.362 118.738 0.624 RESID 63 (F): HA 4.117 4.117 4.251 -0.134 RESID 63 (F): C 178.081 178.081 178.349 -0.268 RESID 63 (F): CA 57.843 57.843 62.534 -4.691 RESID 63 (F): CB 36.605 36.605 38.537 -1.932 RESID 63 (F): H 8.530 8.530 7.839 0.691 RESID 64 (Q): N 118.829 118.829 120.237 -1.408 RESID 64 (Q): HA 4.199 4.199 4.193 0.006 RESID 64 (Q): C 177.645 177.645 178.190 -0.545 RESID 64 (Q): CA 59.094 59.094 59.344 -0.250 RESID 64 (Q): CB 28.337 28.337 28.710 -0.374 RESID 64 (Q): H 8.236 8.236 8.902 -0.666 RESID 65 (D): N 120.234 120.234 120.541 -0.307 RESID 65 (D): HA 4.481 4.481 4.343 0.138 RESID 65 (D): CA 57.301 57.301 57.102 0.199 RESID 65 (D): CB 40.773 40.773 40.363 0.410 RESID 65 (D): H 8.257 8.257 8.142 0.115 RESID 66 (Y): HA 4.598 4.598 4.371 0.227 RESID 66 (Y): C 178.524 178.524 178.656 -0.132 RESID 66 (Y): CA 60.355 60.355 61.358 -1.003 RESID 66 (Y): CB 37.796 37.796 38.412 -0.616 RESID 67 (Y): N 122.741 122.741 121.047 1.694 RESID 67 (Y): HA 4.044 4.044 4.199 -0.155 RESID 67 (Y): C 178.220 178.220 177.277 0.943 RESID 67 (Y): CA 61.726 61.726 62.230 -0.504 RESID 67 (Y): CB 38.932 38.932 38.718 0.214 RESID 67 (Y): H 9.083 9.083 9.019 0.064 RESID 68 (N): N 118.530 118.530 115.425 3.105 RESID 68 (N): HA 4.378 4.378 4.613 -0.235 RESID 68 (N): C 176.633 176.633 178.083 -1.450 RESID 68 (N): CA 55.293 55.293 55.474 -0.181 RESID 68 (N): CB 37.860 37.860 38.151 -0.291 RESID 68 (N): H 8.796 8.796 8.614 0.182 RESID 69 (T): N 114.328 114.328 113.270 1.058 RESID 69 (T): HA 3.872 3.872 4.151 -0.279 RESID 69 (T): C 174.832 174.832 174.954 -0.122 RESID 69 (T): CA 65.224 65.224 64.599 0.625 RESID 69 (T): CB 69.484 69.484 68.294 1.190 RESID 69 (T): H 7.960 7.960 7.777 0.183 RESID 70 (F): N 118.107 118.107 119.945 -1.838 RESID 70 (F): HA 4.626 4.626 4.810 -0.184 RESID 70 (F): C 176.495 176.495 175.127 1.368 RESID 70 (F): CA 58.409 58.409 57.723 0.686 RESID 70 (F): CB 40.742 40.742 40.167 0.575 RESID 70 (F): H 8.591 8.591 8.066 0.525 RESID 71 (G): N 109.309 109.309 108.458 0.851 RESID 71 (G): CA 44.684 44.684 45.252 -0.568 RESID 71 (G): H 7.893 7.893 7.244 0.649 RESID 72 (P): HA 4.691 4.691 4.657 0.034 RESID 72 (P): C 177.772 177.772 176.704 1.068 RESID 72 (P): CA 63.458 63.458 62.381 1.077 RESID 72 (P): CB 31.823 31.823 33.224 -1.401 RESID 73 (E): N 117.421 117.421 122.883 -5.462 RESID 73 (E): HA 4.061 4.061 4.090 -0.029 RESID 73 (E): C 177.236 177.236 177.301 -0.065 RESID 73 (E): CA 58.570 58.570 58.276 0.294 RESID 73 (E): CB 28.853 28.853 30.089 -1.236 RESID 73 (E): H 8.595 8.595 8.601 -0.006 RESID 74 (K): N 116.846 116.846 119.565 -2.719 RESID 74 (K): HA 4.381 4.381 4.275 0.106 RESID 74 (K): C 175.662 175.662 175.455 0.207 RESID 74 (K): CA 55.263 55.263 56.843 -1.581 RESID 74 (K): CB 33.891 33.891 32.288 1.603 RESID 74 (K): H 7.493 7.493 8.182 -0.689 RESID 75 (V): N 118.056 118.056 118.144 -0.088 RESID 75 (V): HA 4.423 4.423 3.937 0.486 RESID 75 (V): CA 58.438 58.438 62.141 -3.703 RESID 75 (V): CB 33.763 33.763 31.329 2.434 RESID 75 (V): H 7.342 7.342 7.630 -0.288 RESID 76 (P): HA 4.585 4.585 4.442 0.143 RESID 76 (P): C 178.543 178.543 177.328 1.215 RESID 76 (P): CA 61.911 61.911 62.818 -0.907 RESID 76 (P): CB 32.035 32.035 32.492 -0.457 RESID 77 (V): N 119.825 119.825 125.977 -6.152 RESID 77 (V): HA 3.921 3.921 3.869 0.052 RESID 77 (V): CA 65.316 65.316 63.825 1.492 RESID 77 (V): CB 31.316 31.316 30.885 0.431 RESID 77 (V): H 8.604 8.604 8.426 0.178 RESID 78 (T): N 109.390 109.390 110.879 -1.489 RESID 78 (T): HA 3.914 3.914 4.000 -0.086 RESID 78 (T): C 175.732 175.732 175.904 -0.172 RESID 78 (T): CA 62.803 62.803 65.155 -2.352 RESID 78 (T): CB 68.357 68.357 68.456 -0.099 RESID 78 (T): H 7.380 7.380 8.133 -0.753 RESID 79 (A): N 123.661 123.661 123.752 -0.091 RESID 79 (A): HA 4.001 4.001 4.068 -0.067 RESID 79 (A): C 179.527 179.527 179.037 0.490 RESID 79 (A): CA 55.091 55.091 54.395 0.696 RESID 79 (A): CB 17.561 17.561 18.174 -0.613 RESID 79 (A): H 7.811 7.811 7.445 0.366 RESID 80 (F): N 114.258 114.258 117.048 -2.790 RESID 80 (F): HA 4.452 4.452 3.549 0.903 RESID 80 (F): C 178.586 178.586 177.515 1.071 RESID 80 (F): CA 61.656 61.656 60.187 1.469 RESID 80 (F): CB 37.694 37.694 38.123 -0.429 RESID 80 (F): H 7.306 7.306 8.791 -1.485 RESID 81 (S): N 116.865 116.865 114.989 1.876 RESID 81 (S): CA 61.824 61.824 61.858 -0.034 RESID 81 (S): H 7.733 7.733 7.699 0.034 RESID 82 (Y): N 121.932 121.932 122.352 -0.420 RESID 82 (Y): HA 4.133 4.133 4.182 -0.049 RESID 82 (Y): C 177.701 177.701 177.992 -0.291 RESID 82 (Y): CA 60.027 60.027 62.367 -2.340 RESID 82 (Y): CB 34.104 34.104 38.147 -4.043 RESID 82 (Y): H 8.151 8.151 7.536 0.615 RESID 83 (W): N 120.817 120.817 116.948 3.869 RESID 83 (W): HA 4.436 4.436 4.480 -0.044 RESID 83 (W): CA 63.975 63.975 58.293 5.682 RESID 83 (W): CB 28.557 28.557 28.238 0.319 RESID 83 (W): H 8.645 8.645 7.786 0.859 RESID 84 (N): HA 4.230 4.230 4.563 -0.333 RESID 84 (N): C 176.140 176.140 177.927 -1.787 RESID 84 (N): CA 56.683 56.683 56.292 0.391 RESID 84 (N): CB 39.116 39.116 37.986 1.131 RESID 85 (L): N 121.884 121.884 122.175 -0.291 RESID 85 (L): HA 4.054 4.054 4.201 -0.147 RESID 85 (L): C 178.369 178.369 178.528 -0.159 RESID 85 (L): CA 58.228 58.228 57.856 0.372 RESID 85 (L): CB 41.576 41.576 41.952 -0.376 RESID 85 (L): H 7.751 7.751 7.866 -0.115 RESID 86 (I): N 116.825 116.825 119.011 -2.186 RESID 86 (I): HA 3.462 3.462 3.647 -0.185 RESID 86 (I): C 176.809 176.809 177.684 -0.875 RESID 86 (I): CA 61.345 61.345 65.550 -4.205 RESID 86 (I): CB 34.099 34.099 37.858 -3.759 RESID 86 (I): H 7.952 7.952 8.833 -0.881 RESID 87 (K): N 121.846 121.846 120.667 1.179 RESID 87 (K): HA 3.231 3.231 4.023 -0.792 RESID 87 (K): C 177.221 177.221 178.404 -1.183 RESID 87 (K): CA 60.033 60.033 59.891 0.143 RESID 87 (K): CB 31.005 31.005 32.450 -1.444 RESID 87 (K): H 7.876 7.876 8.093 -0.217 RESID 88 (E): N 116.331 116.331 119.388 -3.057 RESID 88 (E): HA 3.861 3.861 4.421 -0.560 RESID 88 (E): C 178.810 178.810 178.856 -0.046 RESID 88 (E): CA 58.949 58.949 58.235 0.714 RESID 88 (E): CB 29.221 29.221 29.108 0.113 RESID 88 (E): H 7.679 7.679 7.764 -0.085 RESID 89 (L): N 118.090 118.090 121.472 -3.382 RESID 89 (L): HA 3.909 3.909 4.106 -0.197 RESID 89 (L): CA 57.688 57.688 57.916 -0.228 RESID 89 (L): CB 41.436 41.436 41.490 -0.054 RESID 89 (L): H 7.441 7.441 8.290 -0.849 RESID 90 (I): HA 3.344 3.344 3.704 -0.360 RESID 90 (I): CA 65.082 65.082 64.615 0.467 RESID 90 (I): CB 37.556 37.556 37.888 -0.332 RESID 91 (D): HA 3.894 3.894 4.354 -0.460 RESID 91 (D): CA 57.678 57.678 56.040 1.638 RESID 91 (D): CB 40.546 40.546 40.589 -0.043 RESID 92 (K): N 119.422 119.422 119.250 0.172 RESID 92 (K): CA 54.600 54.600 56.991 -2.391 RESID 92 (K): CB 32.014 32.014 32.907 -0.893 RESID 92 (K): H 7.903 7.903 7.528 0.375 RESID 93 (K): HA 4.541 4.541 4.090 0.451 RESID 93 (K): CA 55.202 55.202 58.746 -3.544 RESID 93 (K): CB 31.758 31.758 32.552 -0.794 RESID 94 (E): N 115.922 115.922 120.119 -4.197 RESID 94 (E): HA 4.283 4.283 4.254 0.029 RESID 94 (E): C 175.613 175.613 175.686 -0.073 RESID 94 (E): CA 56.296 56.296 55.750 0.546 RESID 94 (E): CB 29.415 29.415 28.564 0.851 RESID 94 (E): H 8.140 8.140 8.492 -0.352 RESID 95 (V): N 121.304 121.304 120.688 0.616 RESID 95 (V): HA 3.773 3.773 4.034 -0.261 RESID 95 (V): CA 62.257 62.257 61.830 0.427 RESID 95 (V): CB 32.047 32.047 32.906 -0.858 RESID 95 (V): H 8.003 8.003 7.701 0.302 RESID 96 (N): H 7.518 7.518 8.586 -1.068 RESID 97 (P): HA 4.319 4.319 4.052 0.267 RESID 97 (P): C 179.088 179.088 178.079 1.009 RESID 97 (P): CA 64.963 64.963 65.351 -0.388 RESID 97 (P): CB 32.035 32.035 31.464 0.571 RESID 98 (Q): N 117.793 117.793 118.316 -0.523 RESID 98 (Q): HA 3.952 3.952 3.940 0.012 RESID 98 (Q): C 179.272 179.272 177.815 1.457 RESID 98 (Q): CA 55.691 55.691 58.995 -3.304 RESID 98 (Q): CB 28.378 28.378 28.015 0.363 RESID 98 (Q): H 8.351 8.351 8.258 0.093 RESID 99 (V): N 121.247 121.247 119.814 1.433 RESID 99 (V): HA 3.440 3.440 3.740 -0.300 RESID 99 (V): CA 67.776 67.776 66.293 1.484 RESID 99 (V): CB 31.574 31.574 31.492 0.082 RESID 99 (V): H 7.901 7.901 8.038 -0.137 RESID 101 (A): HA 4.218 4.218 4.023 0.195 RESID 101 (A): C 179.599 179.599 178.903 0.696 RESID 101 (A): CA 54.685 54.685 54.567 0.118 RESID 101 (A): CB 17.562 17.562 18.165 -0.603 RESID 102 (A): N 119.533 119.533 120.641 -1.108 RESID 102 (A): HA 4.005 4.005 4.086 -0.081 RESID 102 (A): C 180.970 180.970 179.431 1.539 RESID 102 (A): CA 55.013 55.013 54.087 0.926 RESID 102 (A): CB 17.422 17.422 18.237 -0.815 RESID 102 (A): H 7.559 7.559 7.753 -0.194 RESID 103 (V): N 122.669 122.669 119.090 3.579 RESID 103 (V): HA 4.087 4.087 3.646 0.441 RESID 103 (V): C 175.666 175.666 177.159 -1.493 RESID 103 (V): CA 61.850 61.850 66.016 -4.166 RESID 103 (V): CB 32.576 32.576 31.160 1.416 RESID 103 (V): H 8.851 8.851 7.935 0.916 RESID 104 (A): N 128.048 128.048 119.792 8.256 RESID 104 (A): HA 4.288 4.288 3.892 0.396 RESID 104 (A): C 177.344 177.344 178.258 -0.914 RESID 104 (A): CA 52.194 52.194 54.090 -1.897 RESID 104 (A): CB 19.021 19.021 18.818 0.203 RESID 104 (A): H 8.374 8.374 7.548 0.826 RESID 105 (Q): N 120.285 120.285 115.288 4.997 RESID 105 (Q): HA 4.281 4.281 3.867 0.414 RESID 105 (Q): CA 55.656 55.656 57.859 -2.203 RESID 105 (Q): CB 32.581 32.581 27.277 5.304 RESID 105 (Q): H 8.374 8.374 8.587 -0.213 RESID 106 (T): HA 4.293 4.293 4.544 -0.251 RESID 106 (T): C 174.384 174.384 173.625 0.759 RESID 106 (T): CA 61.663 61.663 61.102 0.561 RESID 106 (T): CB 69.458 69.458 70.674 -1.216 RESID 107 (E): N 122.744 122.744 121.808 0.936 RESID 107 (E): HA 4.241 4.241 4.494 -0.253 RESID 107 (E): C 176.331 176.331 176.334 -0.003 RESID 107 (E): CA 56.621 56.621 55.468 1.153 RESID 107 (E): CB 30.004 30.004 30.750 -0.746 RESID 107 (E): H 8.415 8.415 8.518 -0.103 RESID 108 (E): N 121.993 121.993 121.629 0.364 RESID 108 (E): HA 4.184 4.184 4.451 -0.267 RESID 108 (E): C 176.404 176.404 177.894 -1.490 RESID 108 (E): CA 56.721 56.721 55.839 0.882 RESID 108 (E): CB 29.770 29.770 30.202 -0.432 RESID 108 (E): H 8.334 8.334 8.626 -0.292 RESID 109 (I): N 122.204 122.204 121.388 0.816 RESID 109 (I): HA 4.052 4.052 3.794 0.258 RESID 109 (I): C 176.261 176.261 176.691 -0.430 RESID 109 (I): CA 61.245 61.245 63.469 -2.224 RESID 109 (I): CB 38.157 38.157 37.640 0.517 RESID 109 (I): H 8.068 8.068 8.853 -0.785 RESID 110 (L): N 125.608 125.608 120.395 5.213 RESID 110 (L): HA 4.295 4.295 4.032 0.263 RESID 110 (L): C 177.275 177.275 178.811 -1.536 RESID 110 (L): CA 55.103 55.103 57.225 -2.123 RESID 110 (L): CB 41.929 41.929 41.521 0.408 RESID 110 (L): H 8.187 8.187 7.693 0.494 RESID 111 (K): N 122.154 122.154 119.403 2.751 RESID 111 (K): HA 4.278 4.278 4.214 0.064 RESID 111 (K): C 176.606 176.606 177.680 -1.074 RESID 111 (K): CA 56.125 56.125 58.926 -2.801 RESID 111 (K): CB 32.423 32.423 32.496 -0.073 RESID 111 (K): H 8.206 8.206 8.173 0.033 RESID 112 (S): N 116.381 116.381 113.226 3.155 RESID 112 (S): HA 4.395 4.395 4.228 0.167 RESID 112 (S): C 175.168 175.168 176.462 -1.294 RESID 112 (S): CA 58.456 58.456 60.823 -2.367 RESID 112 (S): CB 63.495 63.495 63.127 0.367 RESID 112 (S): H 8.217 8.217 7.672 0.545 RESID 113 (N): N 119.799 119.799 120.735 -0.936 RESID 113 (N): HA 4.699 4.699 4.634 0.065 RESID 113 (N): C 175.552 175.552 175.234 0.318 RESID 113 (N): CA 53.592 53.592 54.862 -1.270 RESID 113 (N): CB 38.772 38.772 39.362 -0.590 RESID 113 (N): H 7.950 7.950 7.711 0.239 RESID 114 (S): N 115.430 115.430 110.717 4.713 RESID 114 (S): HA 4.382 4.382 4.654 -0.272 RESID 114 (S): C 174.558 174.558 172.696 1.862 RESID 114 (S): CA 58.919 58.919 58.009 0.910 RESID 114 (S): CB 63.494 63.494 64.430 -0.936 RESID 114 (S): H 7.970 7.970 7.691 0.279 RESID 115 (Q): N 121.973 121.973 120.373 1.600 RESID 115 (Q): HA 4.347 4.347 4.462 -0.115 RESID 115 (Q): C 176.246 176.246 176.416 -0.170 RESID 115 (Q): CA 56.036 56.036 55.945 0.091 RESID 115 (Q): CB 29.196 29.196 28.995 0.201 RESID 115 (Q): H 8.382 8.382 8.851 -0.469 RESID 116 (T): N 114.701 114.701 112.156 2.545 RESID 116 (T): HA 4.238 4.238 4.075 0.163 RESID 116 (T): C 174.276 174.276 176.332 -2.056 RESID 116 (T): CA 62.221 62.221 65.532 -3.311 RESID 116 (T): CB 69.405 69.405 68.601 0.804 RESID 116 (T): H 8.070 8.070 7.394 0.676 RESID 117 (D): N 122.566 122.566 123.020 -0.454 RESID 117 (D): HA 4.575 4.575 4.494 0.081 RESID 117 (D): C 176.241 176.241 175.853 0.388 RESID 117 (D): CA 54.286 54.286 56.672 -2.386 RESID 117 (D): CB 40.609 40.609 40.825 -0.216 RESID 117 (D): H 8.288 8.288 8.480 -0.192 RESID 118 (L): N 122.118 122.118 118.269 3.849 RESID 118 (L): HA 4.163 4.163 4.544 -0.381 RESID 118 (L): C 177.637 177.637 175.566 2.071 RESID 118 (L): CA 55.475 55.475 53.338 2.137 RESID 118 (L): CB 41.964 41.964 41.343 0.622 RESID 118 (L): H 8.088 8.088 7.865 0.223 RESID 119 (E): N 119.527 119.527 121.278 -1.751 RESID 119 (E): HA 4.086 4.086 4.096 -0.010 RESID 119 (E): C 176.265 176.265 175.826 0.439 RESID 119 (E): CA 56.569 56.569 55.999 0.570 RESID 119 (E): CB 29.486 29.486 30.540 -1.054 RESID 119 (E): H 8.134 8.134 7.537 0.597 RESID 120 (H): N 118.076 118.076 119.775 -1.699 RESID 120 (H): HA 4.485 4.485 4.256 0.229 RESID 120 (H): CA 55.422 55.422 58.634 -3.212 RESID 120 (H): CB 28.628 28.628 30.062 -1.434 RESID 120 (H): H 8.134 8.134 8.294 -0.160 RESID 121 (H): N 119.323 119.323 117.522 1.801 RESID 121 (H): HA 4.242 4.242 4.854 -0.612 RESID 121 (H): CA 56.732 56.732 55.276 1.456 RESID 121 (H): H 8.372 8.372 8.226 0.146 RESID 122 (H): N 126.032 126.032 122.366 3.666 RESID 122 (H): CA 57.036 57.036 57.856 -0.820 RESID 122 (H): CB 29.923 29.923 30.536 -0.613 RESID 122 (H): H 7.900 7.900 8.823 -0.923 RESID 123 (H): N 121.012 121.012 118.747 2.265 RESID 123 (H): HA 4.595 4.595 4.390 0.205 RESID 123 (H): CA 55.372 55.372 56.110 -0.738 RESID 123 (H): CB 29.165 29.165 30.336 -1.171 RESID 123 (H): H 8.595 8.595 8.095 0.500 RESID 124 (H): N 120.343 120.343 121.710 -1.367 RESID 124 (H): CA 57.380 57.380 55.348 2.032 RESID 124 (H): CB 35.491 35.491 30.981 4.510 RESID 124 (H): H 8.558 8.558 7.761 0.797 N HA C CA CB H RESID 4 (E): -0.372 ----- -3.462 0.810 -0.012 -0.090 RESID 5 (L): -6.959 -0.243 0.512 -0.338 -0.994 -0.355 RESID 6 (S): -3.874 0.109 1.423 -0.777 0.808 0.272 RESID 7 (Q): -2.970 -0.029 ----- -0.148 ----- -0.024 RESID 8 (H): ----- ----- 1.017 ----- ----- ----- RESID 9 (E): 1.675 -0.189 -0.778 -1.443 -0.472 -0.256 RESID 10 (R): -0.392 0.113 0.025 -0.682 -1.264 1.325 RESID 11 (Y): -0.121 0.128 -0.944 0.354 0.203 -0.950 RESID 12 (V): 0.828 0.459 -0.883 0.741 -0.063 0.862 RESID 13 (E): 1.033 0.377 -3.515 -3.288 -1.041 0.893 RESID 14 (Q): -0.894 -0.454 ----- -4.404 1.507 -1.022 RESID 15 (L): ----- -0.124 ----- 0.620 -0.588 ----- RESID 16 (K): ----- -0.179 -1.810 0.908 0.066 ----- RESID 17 (Q): -1.032 -0.187 ----- -0.057 -0.878 -0.275 RESID 18 (A): ----- -0.241 -0.368 -0.035 -0.580 ----- RESID 19 (L): -0.497 -0.135 -3.450 0.956 -0.940 0.635 RESID 20 (K): -2.323 ----- -1.282 1.167 ----- 0.842 RESID 21 (T): 4.217 0.001 -0.323 -0.151 0.002 0.257 RESID 22 (R): -1.505 0.158 -0.339 -1.134 0.724 -0.518 RESID 23 (G): 2.136 ----- 0.176 0.586 ----- 0.086 RESID 24 (V): -1.037 -0.177 0.674 1.460 -1.364 0.206 RESID 25 (K): 5.483 -0.343 0.699 0.346 -1.873 0.361 RESID 26 (V): 3.702 -0.369 -0.955 -0.733 0.365 -0.698 RESID 27 (K): -0.135 -0.291 ----- 1.012 -3.917 0.607 RESID 28 (Y): ----- ----- ----- -5.168 -0.310 ----- RESID 29 (A): -0.572 -0.319 0.609 0.274 0.518 -0.095 RESID 30 (D): -2.441 0.041 -0.091 -0.950 -0.190 -1.643 RESID 31 (L): 3.084 -0.733 ----- -1.268 -1.152 -0.039 RESID 32 (L): ----- -0.330 -0.230 -0.046 -0.551 ----- RESID 33 (K): -0.779 0.055 1.352 0.028 -0.912 -0.767 RESID 34 (F): 2.253 ----- ----- -1.495 ----- -0.984 RESID 35 (F): ----- -0.329 -0.804 -0.326 -1.973 ----- RESID 36 (D): 0.071 ----- -1.796 0.879 -0.725 0.379 RESID 37 (F): 3.650 ----- 0.964 0.780 -0.459 -0.370 RESID 38 (V): 8.173 -0.551 -1.458 1.953 -1.006 0.911 RESID 39 (K): -0.767 -0.402 -1.500 0.434 -0.442 -0.385 RESID 40 (D): -2.470 -0.143 ----- -0.065 0.259 0.262 RESID 41 (T): 0.965 ----- 0.065 ----- ----- -0.548 RESID 42 (C): -2.742 ----- ----- -2.644 3.212 -1.426 RESID 43 (P): ----- -0.372 -0.640 0.590 -1.188 ----- RESID 44 (W): -4.379 -0.378 1.395 4.141 -0.892 -1.352 RESID 45 (F): 6.856 -0.131 ----- 4.424 -1.528 -0.129 RESID 46 (P): ----- -0.473 -0.917 -0.399 -1.497 ----- RESID 47 (Q): -1.716 -0.193 0.207 0.033 -0.105 -2.046 RESID 48 (E): -0.214 -0.183 2.304 1.997 -1.344 -0.199 RESID 49 (G): -2.879 ----- -2.541 1.351 ----- -0.904 RESID 50 (T): 0.938 -0.488 ----- 2.195 -0.875 0.114 RESID 51 (I): ----- -0.373 -2.062 -1.661 -3.982 ----- RESID 52 (D): -4.773 -0.263 0.258 -1.613 0.638 -1.958 RESID 53 (I): -2.531 -0.028 -0.018 -0.564 -1.329 0.142 RESID 54 (K): 2.674 0.019 1.798 0.431 -0.079 -0.202 RESID 55 (R): 0.085 0.422 1.016 0.719 7.569 0.640 RESID 56 (W): 0.418 0.861 2.902 0.711 1.327 0.730 RESID 57 (R): 2.161 1.275 0.007 0.743 -0.004 1.973 RESID 58 (R): 1.444 0.324 1.060 0.323 -0.214 0.342 RESID 59 (V): 3.954 -0.113 -0.509 0.220 -1.002 0.484 RESID 60 (G): -0.215 ----- 0.577 -1.014 ----- -0.466 RESID 61 (D): -0.189 -0.206 0.016 0.386 -0.880 -0.139 RESID 62 (C): 2.040 ----- 0.162 -0.830 -0.398 0.263 RESID 63 (F): 0.624 -0.134 -0.268 -4.691 -1.932 0.691 RESID 64 (Q): -1.408 0.006 -0.545 -0.250 -0.374 -0.666 RESID 65 (D): -0.307 0.138 ----- 0.199 0.410 0.115 RESID 66 (Y): ----- 0.227 -0.132 -1.003 -0.616 ----- RESID 67 (Y): 1.694 -0.155 0.943 -0.504 0.214 0.064 RESID 68 (N): 3.105 -0.235 -1.450 -0.181 -0.291 0.182 RESID 69 (T): 1.058 -0.279 -0.122 0.625 1.190 0.183 RESID 70 (F): -1.838 -0.184 1.368 0.686 0.575 0.525 RESID 71 (G): 0.851 ----- ----- -0.568 ----- 0.649 RESID 72 (P): ----- 0.034 1.068 1.077 -1.401 ----- RESID 73 (E): -5.462 -0.029 -0.065 0.294 -1.236 -0.006 RESID 74 (K): -2.719 0.106 0.207 -1.581 1.603 -0.689 RESID 75 (V): -0.088 0.486 ----- -3.703 2.434 -0.288 RESID 76 (P): ----- 0.143 1.215 -0.907 -0.457 ----- RESID 77 (V): -6.152 0.052 ----- 1.492 0.431 0.178 RESID 78 (T): -1.489 -0.086 -0.172 -2.352 -0.099 -0.753 RESID 79 (A): -0.091 -0.067 0.490 0.696 -0.613 0.366 RESID 80 (F): -2.790 0.903 1.071 1.469 -0.429 -1.485 RESID 81 (S): 1.876 ----- ----- -0.034 ----- 0.034 RESID 82 (Y): -0.420 -0.049 -0.291 -2.340 -4.043 0.615 RESID 83 (W): 3.869 -0.044 ----- 5.682 0.319 0.859 RESID 84 (N): ----- -0.333 -1.787 0.391 1.131 ----- RESID 85 (L): -0.291 -0.147 -0.159 0.372 -0.376 -0.115 RESID 86 (I): -2.186 -0.185 -0.875 -4.205 -3.759 -0.881 RESID 87 (K): 1.179 -0.792 -1.183 0.143 -1.444 -0.217 RESID 88 (E): -3.057 -0.560 -0.046 0.714 0.113 -0.085 RESID 89 (L): -3.382 -0.197 ----- -0.228 -0.054 -0.849 RESID 90 (I): ----- -0.360 ----- 0.467 -0.332 ----- RESID 91 (D): ----- -0.460 ----- 1.638 -0.043 ----- RESID 92 (K): 0.172 ----- ----- -2.391 -0.893 0.375 RESID 93 (K): ----- 0.451 ----- -3.544 -0.794 ----- RESID 94 (E): -4.197 0.029 -0.073 0.546 0.851 -0.352 RESID 95 (V): 0.616 -0.261 ----- 0.427 -0.858 0.302 RESID 96 (N): ----- ----- ----- ----- ----- -1.068 RESID 97 (P): ----- 0.267 1.009 -0.388 0.571 ----- RESID 98 (Q): -0.523 0.012 1.457 -3.304 0.363 0.093 RESID 99 (V): 1.433 -0.300 ----- 1.484 0.082 -0.137 RESID 101 (A): ----- 0.195 0.696 0.118 -0.603 ----- RESID 102 (A): -1.108 -0.081 1.539 0.926 -0.815 -0.194 RESID 103 (V): 3.579 0.441 -1.493 -4.166 1.416 0.916 RESID 104 (A): 8.256 0.396 -0.914 -1.897 0.203 0.826 RESID 105 (Q): 4.997 0.414 ----- -2.203 5.304 -0.213 RESID 106 (T): ----- -0.251 0.759 0.561 -1.216 ----- RESID 107 (E): 0.936 -0.253 -0.003 1.153 -0.746 -0.103 RESID 108 (E): 0.364 -0.267 -1.490 0.882 -0.432 -0.292 RESID 109 (I): 0.816 0.258 -0.430 -2.224 0.517 -0.785 RESID 110 (L): 5.213 0.263 -1.536 -2.123 0.408 0.494 RESID 111 (K): 2.751 0.064 -1.074 -2.801 -0.073 0.033 RESID 112 (S): 3.155 0.167 -1.294 -2.367 0.367 0.545 RESID 113 (N): -0.936 0.065 0.318 -1.270 -0.590 0.239 RESID 114 (S): 4.713 -0.272 1.862 0.910 -0.936 0.279 RESID 115 (Q): 1.600 -0.115 -0.170 0.091 0.201 -0.469 RESID 116 (T): 2.545 0.163 -2.056 -3.311 0.804 0.676 RESID 117 (D): -0.454 0.081 0.388 -2.386 -0.216 -0.192 RESID 118 (L): 3.849 -0.381 2.071 2.137 0.622 0.223 RESID 119 (E): -1.751 -0.010 0.439 0.570 -1.054 0.597 RESID 120 (H): -1.699 0.229 ----- -3.212 -1.434 -0.160 RESID 121 (H): 1.801 -0.612 ----- 1.456 ----- 0.146 RESID 122 (H): 3.666 ----- ----- -0.820 -0.613 -0.923 RESID 123 (H): 2.265 0.205 ----- -0.738 -1.171 0.500 RESID 124 (H): -1.367 ----- ----- 2.032 4.510 0.797 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 100 Average Difference: -0.347 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 107 Average Difference: 0.051 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 89 Average Difference: 0.130 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.803 ppm Count: 118 Average Difference: 0.272 +/- 1.789 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 108 Average Difference: 0.233 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 101 Average Difference: 0.039 +/- 0.692 ppm