For BMRB entry 25125: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.100 0.333 RESID 2 (Q): CA 55.564 55.564 56.574 -1.010 RESID 2 (Q): CB 29.600 29.600 26.964 2.636 RESID 3 (R): N 121.252 121.252 117.852 3.400 RESID 3 (R): HA 4.365 4.365 4.281 0.084 RESID 3 (R): C 175.634 175.634 175.060 0.574 RESID 3 (R): CA 55.991 55.991 56.026 -0.035 RESID 3 (R): CB 31.297 31.297 30.147 1.150 RESID 3 (R): H 8.429 8.429 8.089 0.339 RESID 4 (G): N 107.663 107.663 107.947 -0.284 RESID 4 (G): C 171.041 171.041 173.389 -2.348 RESID 4 (G): CA 45.316 45.316 44.391 0.925 RESID 4 (G): H 7.963 7.963 7.730 0.233 RESID 5 (I): N 122.603 122.603 124.533 -1.930 RESID 5 (I): HA 4.699 4.699 4.041 0.658 RESID 5 (I): C 175.359 175.359 175.056 0.303 RESID 5 (I): CA 60.610 60.610 61.620 -1.010 RESID 5 (I): CB 39.576 39.576 39.322 0.254 RESID 5 (I): H 9.610 9.610 8.177 1.433 RESID 6 (V): N 127.905 127.905 124.652 3.253 RESID 6 (V): HA 4.812 4.812 5.090 -0.278 RESID 6 (V): C 174.204 174.204 175.657 -1.453 RESID 6 (V): CA 59.559 59.559 60.282 -0.723 RESID 6 (V): CB 34.526 34.526 33.276 1.250 RESID 6 (V): H 9.090 9.090 7.895 1.195 RESID 7 (W): N 127.467 127.467 127.711 -0.244 RESID 7 (W): HA 6.454 6.454 5.357 1.097 RESID 7 (W): C 175.056 175.056 175.272 -0.216 RESID 7 (W): CA 52.878 52.878 54.333 -1.454 RESID 7 (W): CB 33.134 33.134 32.643 0.491 RESID 7 (W): H 8.497 8.497 8.322 0.175 RESID 8 (V): N 122.068 122.068 116.466 5.602 RESID 8 (V): HA 5.086 5.086 4.565 0.521 RESID 8 (V): C 173.874 173.874 174.351 -0.477 RESID 8 (V): CA 60.486 60.486 61.060 -0.574 RESID 8 (V): CB 35.715 35.715 35.865 -0.151 RESID 8 (V): H 8.583 8.583 9.414 -0.831 RESID 9 (V): N 127.733 127.733 125.452 2.281 RESID 9 (V): HA 4.961 4.961 4.595 0.366 RESID 9 (V): C 173.131 173.131 173.473 -0.342 RESID 9 (V): CA 59.675 59.675 61.005 -1.329 RESID 9 (V): CB 32.911 32.911 32.641 0.270 RESID 9 (V): H 9.107 9.107 8.509 0.598 RESID 10 (D): N 124.306 124.306 125.093 -0.787 RESID 10 (D): HA 4.569 4.569 4.941 -0.372 RESID 10 (D): C 175.029 175.029 174.937 0.092 RESID 10 (D): CA 54.747 54.747 52.200 2.547 RESID 10 (D): CB 44.109 44.109 43.949 0.161 RESID 10 (D): H 7.775 7.775 7.721 0.054 RESID 11 (D): N 126.714 126.714 118.571 8.143 RESID 11 (D): HA 4.535 4.535 4.824 -0.289 RESID 11 (D): C 175.689 175.689 175.032 0.657 RESID 11 (D): CA 55.718 55.718 53.906 1.812 RESID 11 (D): CB 42.074 42.074 41.194 0.880 RESID 11 (D): H 9.033 9.033 8.647 0.386 RESID 12 (D): N 121.877 121.877 119.449 2.428 RESID 12 (D): HA 4.646 4.646 4.893 -0.247 RESID 12 (D): C 177.036 177.036 176.168 0.868 RESID 12 (D): CA 53.303 53.303 53.355 -0.052 RESID 12 (D): CB 41.164 41.164 44.313 -3.149 RESID 12 (D): H 9.570 9.570 7.673 1.897 RESID 13 (S): N 123.799 123.799 118.822 4.977 RESID 13 (S): HA 3.761 3.761 4.267 -0.506 RESID 13 (S): C 176.156 176.156 176.039 0.117 RESID 13 (S): CA 61.186 61.186 61.803 -0.617 RESID 13 (S): CB 62.749 62.749 63.526 -0.777 RESID 13 (S): H 8.850 8.850 8.823 0.027 RESID 14 (S): N 119.123 119.123 117.645 1.478 RESID 14 (S): HA 4.361 4.361 4.376 -0.015 RESID 14 (S): C 176.404 176.404 176.628 -0.224 RESID 14 (S): CA 61.730 61.730 60.962 0.768 RESID 14 (S): CB 62.548 62.548 62.575 -0.027 RESID 14 (S): H 8.531 8.531 8.870 -0.339 RESID 15 (I): N 123.637 123.637 121.051 2.586 RESID 15 (I): HA 3.945 3.945 3.984 -0.039 RESID 15 (I): C 177.861 177.861 177.560 0.301 RESID 15 (I): CA 61.200 61.200 62.506 -1.306 RESID 15 (I): CB 35.886 35.886 37.199 -1.313 RESID 15 (I): H 7.206 7.206 8.155 -0.949 RESID 16 (R): N 116.694 116.694 120.204 -3.510 RESID 16 (R): HA 3.723 3.723 4.375 -0.652 RESID 16 (R): C 177.448 177.448 178.507 -1.059 RESID 16 (R): CA 61.573 61.573 58.644 2.929 RESID 16 (R): CB 30.447 30.447 29.825 0.622 RESID 16 (R): H 7.562 7.562 7.423 0.139 RESID 17 (W): N 116.848 116.848 123.075 -6.227 RESID 17 (W): HA 4.471 4.471 4.220 0.251 RESID 17 (W): CA 60.440 60.440 61.786 -1.346 RESID 17 (W): CB 29.292 29.292 29.571 -0.279 RESID 17 (W): H 8.005 8.005 8.711 -0.706 RESID 18 (V): N 116.964 116.964 115.431 1.533 RESID 18 (V): HA 3.675 3.675 2.715 0.960 RESID 18 (V): C 179.181 179.181 177.795 1.386 RESID 18 (V): CA 65.708 65.708 65.444 0.264 RESID 18 (V): CB 31.637 31.637 31.069 0.568 RESID 18 (V): H 8.110 8.110 7.525 0.585 RESID 19 (L): N 120.186 120.186 118.620 1.566 RESID 19 (L): HA 4.075 4.075 4.067 0.008 RESID 19 (L): C 177.778 177.778 179.289 -1.511 RESID 19 (L): CA 57.822 57.822 57.167 0.655 RESID 19 (L): CB 41.781 41.781 41.462 0.319 RESID 19 (L): H 8.073 8.073 7.555 0.518 RESID 20 (E): N 120.193 120.193 120.673 -0.480 RESID 20 (E): HA 3.941 3.941 4.083 -0.142 RESID 20 (E): C 178.603 178.603 178.664 -0.061 RESID 20 (E): CA 60.610 60.610 59.389 1.221 RESID 20 (E): CB 29.088 29.088 29.917 -0.829 RESID 20 (E): H 8.387 8.387 8.187 0.200 RESID 21 (R): N 116.076 116.076 118.847 -2.771 RESID 21 (R): HA 3.893 3.893 3.878 0.015 RESID 21 (R): C 179.676 179.676 178.534 1.142 RESID 21 (R): CA 58.449 58.449 58.950 -0.501 RESID 21 (R): CB 29.853 29.853 29.024 0.829 RESID 21 (R): H 7.602 7.602 8.383 -0.781 RESID 22 (A): N 122.405 122.405 121.389 1.016 RESID 22 (A): HA 4.097 4.097 4.033 0.064 RESID 22 (A): C 180.501 180.501 179.530 0.971 RESID 22 (A): CA 54.578 54.578 54.594 -0.016 RESID 22 (A): CB 19.232 19.232 18.238 0.994 RESID 22 (A): H 7.992 7.992 7.605 0.387 RESID 23 (L): N 118.026 118.026 117.915 0.111 RESID 23 (L): HA 4.001 4.001 4.193 -0.192 RESID 23 (L): C 178.878 178.878 179.045 -0.167 RESID 23 (L): CA 57.721 57.721 56.510 1.211 RESID 23 (L): CB 39.655 39.655 42.047 -2.393 RESID 23 (L): H 8.825 8.825 7.484 1.341 RESID 24 (A): N 122.159 122.159 121.452 0.707 RESID 24 (A): HA 4.633 4.633 4.048 0.585 RESID 24 (A): C 183.141 183.141 178.683 4.458 RESID 24 (A): CA 54.747 54.747 54.393 0.354 RESID 24 (A): CB 17.702 17.702 18.656 -0.954 RESID 24 (A): H 8.125 8.125 8.332 -0.207 RESID 25 (G): N 106.891 106.891 105.356 1.535 RESID 25 (G): C 174.286 174.286 174.166 0.120 RESID 25 (G): CA 46.421 46.421 45.033 1.388 RESID 25 (G): H 7.870 7.870 7.815 0.055 RESID 26 (A): N 121.819 121.819 123.610 -1.791 RESID 26 (A): HA 4.499 4.499 4.601 -0.102 RESID 26 (A): C 176.953 176.953 177.288 -0.335 RESID 26 (A): CA 51.519 51.519 51.297 0.222 RESID 26 (A): CB 18.722 18.722 20.130 -1.408 RESID 26 (A): H 7.285 7.285 7.372 -0.087 RESID 27 (G): N 106.197 106.197 106.685 -0.488 RESID 27 (G): C 173.956 173.956 173.054 0.902 RESID 27 (G): CA 45.316 45.316 44.961 0.356 RESID 27 (G): H 7.824 7.824 8.409 -0.585 RESID 28 (L): N 120.291 120.291 118.555 1.736 RESID 28 (L): HA 4.575 4.575 4.767 -0.192 RESID 28 (L): C 175.881 175.881 176.043 -0.162 RESID 28 (L): CA 53.643 53.643 53.541 0.102 RESID 28 (L): CB 42.485 42.485 44.552 -2.067 RESID 28 (L): H 7.678 7.678 7.146 0.532 RESID 29 (T): N 118.040 118.040 115.962 2.078 RESID 29 (T): HA 4.335 4.335 4.305 0.030 RESID 29 (T): C 173.186 173.186 174.528 -1.342 RESID 29 (T): CA 62.479 62.479 64.213 -1.734 RESID 29 (T): CB 69.465 69.465 69.625 -0.160 RESID 29 (T): H 8.527 8.527 8.461 0.066 RESID 30 (C): N 128.387 128.387 122.623 5.764 RESID 30 (C): HA 5.943 5.943 5.534 0.409 RESID 30 (C): C 173.846 173.846 174.154 -0.308 RESID 30 (C): CA 56.362 56.362 56.120 0.242 RESID 30 (C): CB 29.480 29.480 30.698 -1.218 RESID 30 (C): H 8.968 8.968 8.414 0.554 RESID 31 (T): N 126.481 126.481 123.967 2.514 RESID 31 (T): HA 4.433 4.433 4.366 0.067 RESID 31 (T): C 172.609 172.609 173.271 -0.662 RESID 31 (T): CA 61.951 61.951 61.485 0.466 RESID 31 (T): CB 70.567 70.567 70.061 0.506 RESID 31 (T): H 8.614 8.614 8.509 0.105 RESID 32 (T): N 116.418 116.418 118.248 -1.830 RESID 32 (T): HA 5.330 5.330 4.721 0.609 RESID 32 (T): C 172.306 172.306 172.873 -0.567 RESID 32 (T): CA 59.173 59.173 60.361 -1.188 RESID 32 (T): CB 70.917 70.917 69.442 1.475 RESID 32 (T): H 8.299 8.299 8.244 0.055 RESID 33 (F): N 118.067 118.067 124.950 -6.883 RESID 33 (F): HA 4.643 4.643 4.836 -0.193 RESID 33 (F): C 174.341 174.341 175.058 -0.717 RESID 33 (F): CA 56.532 56.532 56.133 0.399 RESID 33 (F): CB 43.309 43.309 42.315 0.994 RESID 33 (F): H 8.890 8.890 8.439 0.451 RESID 34 (E): N 118.499 118.499 116.335 2.164 RESID 34 (E): HA 4.354 4.354 4.801 -0.447 RESID 34 (E): C 175.414 175.414 175.163 0.251 RESID 34 (E): CA 56.692 56.692 55.660 1.032 RESID 34 (E): CB 31.467 31.467 31.344 0.123 RESID 34 (E): H 9.023 9.023 9.017 0.006 RESID 35 (N): N 109.907 109.907 117.694 -7.787 RESID 35 (N): HA 4.781 4.781 4.846 -0.065 RESID 35 (N): C 175.139 175.139 176.235 -1.096 RESID 35 (N): CA 52.146 52.146 52.928 -0.782 RESID 35 (N): CB 41.323 41.323 39.603 1.720 RESID 35 (N): H 7.401 7.401 7.695 -0.294 RESID 36 (G): N 106.739 106.739 114.712 -7.973 RESID 36 (G): C 174.616 174.616 175.355 -0.739 RESID 36 (G): CA 47.016 47.016 47.375 -0.359 RESID 36 (G): H 8.877 8.877 8.851 0.026 RESID 37 (N): N 120.462 120.462 118.881 1.581 RESID 37 (N): HA 4.362 4.362 4.446 -0.084 RESID 37 (N): C 178.686 178.686 177.355 1.331 RESID 37 (N): CA 56.532 56.532 55.670 0.862 RESID 37 (N): CB 37.584 37.584 38.637 -1.053 RESID 37 (N): H 8.366 8.366 8.462 -0.096 RESID 38 (E): N 119.360 119.360 118.187 1.173 RESID 38 (E): HA 4.070 4.070 4.212 -0.142 RESID 38 (E): C 179.263 179.263 177.678 1.585 RESID 38 (E): CA 58.632 58.632 57.663 0.969 RESID 38 (E): CB 30.532 30.532 30.032 0.500 RESID 38 (E): H 7.990 7.990 8.034 -0.044 RESID 39 (V): N 119.259 119.259 119.258 0.001 RESID 39 (V): HA 2.768 2.768 3.159 -0.391 RESID 39 (V): C 176.431 176.431 177.466 -1.035 RESID 39 (V): CA 64.943 64.943 64.916 0.027 RESID 39 (V): CB 31.075 31.075 32.010 -0.935 RESID 39 (V): H 6.883 6.883 7.446 -0.563 RESID 40 (L): N 119.627 119.627 121.050 -1.423 RESID 40 (L): HA 3.927 3.927 4.004 -0.077 RESID 40 (L): C 179.538 179.538 177.881 1.657 RESID 40 (L): CA 57.940 57.940 58.090 -0.150 RESID 40 (L): CB 41.068 41.068 41.422 -0.354 RESID 40 (L): H 7.692 7.692 8.125 -0.433 RESID 41 (A): N 120.051 120.051 119.738 0.313 RESID 41 (A): HA 4.140 4.140 4.137 0.003 RESID 41 (A): C 180.528 180.528 179.595 0.933 RESID 41 (A): CA 54.650 54.650 54.356 0.294 RESID 41 (A): CB 17.866 17.866 17.980 -0.114 RESID 41 (A): H 7.553 7.553 7.910 -0.357 RESID 42 (A): N 122.731 122.731 122.510 0.221 RESID 42 (A): HA 4.199 4.199 4.069 0.130 RESID 42 (A): C 180.198 180.198 180.140 0.058 RESID 42 (A): CA 55.032 55.032 54.676 0.356 RESID 42 (A): CB 19.399 19.399 17.922 1.477 RESID 42 (A): H 7.604 7.604 7.623 -0.019 RESID 43 (L): N 119.131 119.131 118.747 0.384 RESID 43 (L): HA 5.206 5.206 3.969 1.237 RESID 43 (L): C 177.421 177.421 179.182 -1.761 RESID 43 (L): CA 55.545 55.545 57.461 -1.916 RESID 43 (L): CB 42.604 42.604 41.114 1.490 RESID 43 (L): H 8.288 8.288 7.996 0.292 RESID 44 (A): N 119.065 119.065 118.324 0.741 RESID 44 (A): HA 4.229 4.229 4.140 0.089 RESID 44 (A): C 178.686 178.686 178.357 0.329 RESID 44 (A): CA 54.238 54.238 54.032 0.206 RESID 44 (A): CB 18.516 18.516 18.226 0.290 RESID 44 (A): H 7.302 7.302 7.701 -0.399 RESID 45 (S): N 108.656 108.656 114.234 -5.578 RESID 45 (S): HA 4.742 4.742 4.385 0.357 RESID 45 (S): C 173.296 173.296 175.962 -2.666 RESID 45 (S): CA 58.656 58.656 60.953 -2.297 RESID 45 (S): CB 65.407 65.407 63.786 1.621 RESID 45 (S): H 7.728 7.728 8.085 -0.357 RESID 46 (K): N 123.016 123.016 116.759 6.257 RESID 46 (K): HA 4.586 4.586 4.627 -0.041 RESID 46 (K): C 172.719 172.719 175.753 -3.034 RESID 46 (K): CA 55.512 55.512 56.325 -0.813 RESID 46 (K): CB 36.225 36.225 34.529 1.696 RESID 46 (K): H 8.101 8.101 8.044 0.057 RESID 47 (T): N 111.780 111.780 114.897 -3.117 RESID 47 (T): HA 4.282 4.282 3.907 0.375 RESID 47 (T): CA 57.806 57.806 62.254 -4.448 RESID 47 (T): CB 70.594 70.594 67.879 2.715 RESID 47 (T): H 7.677 7.677 7.918 -0.241 RESID 48 (P): HA 3.905 3.905 4.007 -0.102 RESID 48 (P): C 172.966 172.966 175.336 -2.370 RESID 48 (P): CA 60.865 60.865 62.330 -1.465 RESID 48 (P): CB 30.277 30.277 31.556 -1.280 RESID 49 (D): N 115.035 115.035 118.832 -3.797 RESID 49 (D): HA 4.444 4.444 4.682 -0.238 RESID 49 (D): C 175.634 175.634 175.139 0.495 RESID 49 (D): CA 56.447 56.447 55.338 1.109 RESID 49 (D): CB 42.512 42.512 42.004 0.508 RESID 49 (D): H 8.502 8.502 8.192 0.310 RESID 50 (V): N 112.082 112.082 115.328 -3.246 RESID 50 (V): HA 4.280 4.280 4.497 -0.217 RESID 50 (V): C 171.454 171.454 172.912 -1.458 RESID 50 (V): CA 60.562 60.562 61.309 -0.746 RESID 50 (V): CB 34.636 34.636 34.307 0.329 RESID 50 (V): H 7.173 7.173 7.140 0.033 RESID 51 (L): N 128.247 128.247 125.656 2.591 RESID 51 (L): HA 5.319 5.319 5.260 0.059 RESID 51 (L): C 173.104 173.104 174.769 -1.665 RESID 51 (L): CA 53.218 53.218 53.239 -0.021 RESID 51 (L): CB 46.506 46.506 46.701 -0.195 RESID 51 (L): H 8.059 8.059 8.157 -0.098 RESID 52 (L): N 128.407 128.407 120.826 7.581 RESID 52 (L): HA 5.501 5.501 5.386 0.115 RESID 52 (L): C 175.414 175.414 176.189 -0.775 RESID 52 (L): CA 54.323 54.323 54.022 0.301 RESID 52 (L): CB 44.521 44.521 42.684 1.837 RESID 52 (L): H 9.242 9.242 8.286 0.956 RESID 53 (S): N 114.946 114.946 117.433 -2.487 RESID 53 (S): HA 5.595 5.595 4.670 0.925 RESID 53 (S): C 174.644 174.644 174.370 0.274 RESID 53 (S): CA 55.954 55.954 56.769 -0.815 RESID 53 (S): CB 66.473 66.473 64.759 1.714 RESID 53 (S): H 8.695 8.695 8.049 0.646 RESID 54 (D): N 128.341 128.341 125.798 2.543 RESID 54 (D): HA 5.325 5.325 4.699 0.626 RESID 54 (D): C 176.816 176.816 176.062 0.754 RESID 54 (D): CA 54.493 54.493 54.378 0.115 RESID 54 (D): CB 42.328 42.328 41.642 0.686 RESID 54 (D): H 7.886 7.886 8.861 -0.975 RESID 55 (I): N 121.229 121.229 117.894 3.335 RESID 55 (I): HA 4.185 4.185 3.767 0.418 RESID 55 (I): C 175.084 175.084 174.109 0.975 RESID 55 (I): CA 61.542 61.542 62.102 -0.560 RESID 55 (I): CB 39.029 39.029 35.506 3.523 RESID 55 (I): H 8.722 8.722 7.883 0.839 RESID 56 (R): N 124.188 124.188 121.766 2.422 RESID 56 (R): HA 4.505 4.505 4.612 -0.107 RESID 56 (R): C 175.661 175.661 174.961 0.700 RESID 56 (R): CA 55.441 55.441 54.725 0.716 RESID 56 (R): CB 30.362 30.362 30.593 -0.232 RESID 56 (R): H 8.499 8.499 8.716 -0.217 RESID 57 (M): N 122.581 122.581 120.457 2.124 RESID 57 (M): HA 4.821 4.821 5.009 -0.188 RESID 57 (M): CA 53.132 53.132 52.297 0.835 RESID 57 (M): CB 33.445 33.445 32.819 0.625 RESID 57 (M): H 7.956 7.956 7.766 0.190 RESID 58 (P): HA 4.393 4.393 4.427 -0.034 RESID 58 (P): C 177.806 177.806 177.673 0.133 RESID 58 (P): CA 63.499 63.499 65.201 -1.702 RESID 58 (P): CB 31.807 31.807 31.802 0.005 RESID 59 (G): N 111.082 111.082 108.345 2.737 RESID 59 (G): C 173.626 173.626 174.367 -0.741 RESID 59 (G): CA 45.590 45.590 45.469 0.121 RESID 59 (G): H 8.653 8.653 8.121 0.532 RESID 60 (M): N 120.052 120.052 119.296 0.756 RESID 60 (M): HA 4.525 4.525 4.526 -0.001 RESID 60 (M): C 173.956 173.956 175.536 -1.580 RESID 60 (M): CA 55.047 55.047 55.625 -0.578 RESID 60 (M): CB 34.506 34.506 33.997 0.509 RESID 60 (M): H 7.968 7.968 7.747 0.221 RESID 61 (D): N 121.306 121.306 120.197 1.109 RESID 61 (D): HA 4.704 4.704 4.684 0.020 RESID 61 (D): C 176.761 176.761 177.333 -0.572 RESID 61 (D): CA 53.729 53.729 54.413 -0.684 RESID 61 (D): CB 41.069 41.069 41.127 -0.058 RESID 61 (D): H 8.379 8.379 8.560 -0.181 RESID 62 (G): N 110.874 110.874 108.632 2.242 RESID 62 (G): C 175.194 175.194 175.751 -0.557 RESID 62 (G): CA 47.101 47.101 46.732 0.369 RESID 62 (G): H 8.707 8.707 8.297 0.410 RESID 63 (L): N 121.299 121.299 120.374 0.925 RESID 63 (L): HA 4.177 4.177 4.404 -0.227 RESID 63 (L): C 178.356 178.356 178.250 0.106 RESID 63 (L): CA 56.878 56.878 55.412 1.466 RESID 63 (L): CB 41.238 41.238 40.498 0.740 RESID 63 (L): H 8.045 8.045 7.697 0.348 RESID 64 (A): N 122.741 122.741 123.895 -1.154 RESID 64 (A): HA 4.062 4.062 4.015 0.047 RESID 64 (A): C 180.556 180.556 179.408 1.148 RESID 64 (A): CA 54.615 54.615 55.068 -0.453 RESID 64 (A): CB 18.000 18.000 17.865 0.135 RESID 64 (A): H 7.859 7.859 8.238 -0.379 RESID 65 (L): N 120.287 120.287 114.379 5.908 RESID 65 (L): HA 4.062 4.062 4.316 -0.254 RESID 65 (L): C 178.191 178.191 178.284 -0.093 RESID 65 (L): CA 58.019 58.019 56.585 1.434 RESID 65 (L): CB 41.238 41.238 41.865 -0.627 RESID 65 (L): H 8.022 8.022 7.829 0.193 RESID 66 (L): N 118.738 118.738 119.902 -1.164 RESID 66 (L): HA 3.858 3.858 4.184 -0.326 RESID 66 (L): C 178.631 178.631 178.778 -0.147 RESID 66 (L): CA 58.346 58.346 56.506 1.840 RESID 66 (L): CB 41.238 41.238 40.928 0.310 RESID 66 (L): H 8.101 8.101 7.734 0.367 RESID 67 (K): N 117.842 117.842 117.568 0.274 RESID 67 (K): HA 3.982 3.982 4.124 -0.142 RESID 67 (K): C 179.263 179.263 178.557 0.706 RESID 67 (K): CA 59.797 59.797 58.584 1.213 RESID 67 (K): CB 32.207 32.207 31.979 0.228 RESID 67 (K): H 8.010 8.010 8.177 -0.167 RESID 68 (Q): N 118.875 118.875 117.790 1.085 RESID 68 (Q): HA 4.056 4.056 4.289 -0.233 RESID 68 (Q): C 179.071 179.071 177.614 1.457 RESID 68 (Q): CA 59.073 59.073 58.214 0.859 RESID 68 (Q): CB 28.611 28.611 28.962 -0.351 RESID 68 (Q): H 7.809 7.809 7.582 0.227 RESID 69 (I): N 120.377 120.377 121.576 -1.199 RESID 69 (I): HA 3.530 3.530 4.005 -0.475 RESID 69 (I): C 177.421 177.421 178.265 -0.844 RESID 69 (I): CA 65.878 65.878 64.798 1.080 RESID 69 (I): CB 37.584 37.584 37.606 -0.022 RESID 69 (I): H 8.481 8.481 7.553 0.928 RESID 70 (K): N 117.873 117.873 118.406 -0.533 RESID 70 (K): HA 3.960 3.960 4.181 -0.221 RESID 70 (K): C 178.053 178.053 177.924 0.129 RESID 70 (K): CA 57.088 57.088 58.899 -1.811 RESID 70 (K): CB 31.212 31.212 32.117 -0.905 RESID 70 (K): H 8.220 8.220 7.920 0.300 RESID 71 (Q): N 116.315 116.315 117.240 -0.925 RESID 71 (Q): HA 3.992 3.992 4.219 -0.227 RESID 71 (Q): C 177.366 177.366 177.801 -0.435 RESID 71 (Q): CA 58.190 58.190 58.077 0.113 RESID 71 (Q): CB 28.665 28.665 29.170 -0.505 RESID 71 (Q): H 7.601 7.601 7.424 0.177 RESID 72 (R): N 116.530 116.530 117.811 -1.281 RESID 72 (R): HA 4.030 4.030 4.118 -0.088 RESID 72 (R): C 175.826 175.826 176.621 -0.795 RESID 72 (R): CA 57.222 57.222 57.581 -0.359 RESID 72 (R): CB 31.802 31.802 31.655 0.147 RESID 72 (R): H 7.301 7.301 8.104 -0.803 RESID 73 (H): N 116.755 116.755 116.501 0.254 RESID 73 (H): HA 4.960 4.960 5.016 -0.056 RESID 73 (H): CA 53.218 53.218 53.394 -0.176 RESID 73 (H): CB 30.562 30.562 30.049 0.513 RESID 73 (H): H 8.331 8.331 7.866 0.465 RESID 74 (P): HA 4.499 4.499 4.406 0.093 RESID 74 (P): C 178.466 178.466 177.331 1.135 RESID 74 (P): CA 65.113 65.113 64.794 0.319 RESID 74 (P): CB 32.095 32.095 32.101 -0.006 RESID 75 (M): N 114.814 114.814 116.506 -1.692 RESID 75 (M): HA 4.567 4.567 4.476 0.091 RESID 75 (M): C 176.046 176.046 175.593 0.453 RESID 75 (M): CA 54.266 54.266 55.349 -1.083 RESID 75 (M): CB 31.288 31.288 32.306 -1.018 RESID 75 (M): H 8.623 8.623 7.907 0.716 RESID 76 (L): N 125.533 125.533 122.400 3.133 RESID 76 (L): HA 4.305 4.305 4.712 -0.406 RESID 76 (L): CA 53.112 53.112 51.047 2.065 RESID 76 (L): CB 43.685 43.685 43.655 0.030 RESID 76 (L): H 7.337 7.337 7.223 0.114 RESID 77 (P): HA 4.446 4.446 4.500 -0.054 RESID 77 (P): C 174.974 174.974 175.338 -0.364 RESID 77 (P): CA 62.827 62.827 62.495 0.332 RESID 77 (P): CB 31.722 31.722 32.072 -0.350 RESID 78 (V): N 123.779 123.779 122.742 1.037 RESID 78 (V): HA 5.024 5.024 4.484 0.540 RESID 78 (V): C 175.441 175.441 175.442 -0.001 RESID 78 (V): CA 60.193 60.193 60.400 -0.207 RESID 78 (V): CB 34.294 34.294 34.983 -0.689 RESID 78 (V): H 8.317 8.317 8.187 0.130 RESID 79 (I): N 128.334 128.334 120.553 7.781 RESID 79 (I): HA 4.481 4.481 4.784 -0.303 RESID 79 (I): C 174.479 174.479 174.868 -0.389 RESID 79 (I): CA 59.522 59.522 60.112 -0.590 RESID 79 (I): CB 39.963 39.963 42.213 -2.250 RESID 79 (I): H 9.292 9.292 8.776 0.516 RESID 80 (I): N 127.023 127.023 125.991 1.032 RESID 80 (I): HA 4.859 4.859 4.361 0.498 RESID 80 (I): C 175.029 175.029 174.914 0.115 RESID 80 (I): CA 58.157 58.157 59.841 -1.684 RESID 80 (I): CB 37.944 37.944 39.670 -1.726 RESID 80 (I): H 7.938 7.938 8.844 -0.906 RESID 81 (M): N 127.255 127.255 124.866 2.389 RESID 81 (M): HA 5.521 5.521 5.318 0.203 RESID 81 (M): C 174.534 174.534 175.227 -0.693 RESID 81 (M): CA 53.513 53.513 55.208 -1.695 RESID 81 (M): CB 35.483 35.483 35.891 -0.408 RESID 81 (M): H 8.801 8.801 8.867 -0.066 RESID 82 (T): N 112.857 112.857 116.738 -3.881 RESID 82 (T): HA 4.914 4.914 4.472 0.442 RESID 82 (T): C 172.581 172.581 174.216 -1.635 RESID 82 (T): CA 59.561 59.561 63.466 -3.905 RESID 82 (T): CB 69.989 69.989 69.649 0.340 RESID 82 (T): H 7.623 7.623 8.425 -0.802 RESID 83 (A): N 129.541 129.541 123.406 6.135 RESID 83 (A): HA 4.708 4.708 3.941 0.767 RESID 83 (A): CA 52.538 52.538 54.180 -1.642 RESID 83 (A): CB 19.147 19.147 16.953 2.194 RESID 83 (A): H 9.149 9.149 8.249 0.900 RESID 84 (H): HA 4.272 4.272 4.480 -0.208 RESID 84 (H): CA 59.700 59.700 54.936 4.764 RESID 84 (H): CB 30.018 30.018 29.480 0.538 RESID 85 (S): N 112.633 112.633 115.928 -3.295 RESID 85 (S): HA 4.198 4.198 4.046 0.152 RESID 85 (S): C 174.506 174.506 173.311 1.195 RESID 85 (S): CA 59.823 59.823 60.544 -0.721 RESID 85 (S): CB 62.693 62.693 62.535 0.158 RESID 85 (S): H 8.224 8.224 8.593 -0.369 RESID 86 (D): N 120.886 120.886 124.187 -3.301 RESID 86 (D): HA 4.936 4.936 4.385 0.551 RESID 86 (D): C 175.881 175.881 176.924 -1.043 RESID 86 (D): CA 53.934 53.934 55.173 -1.239 RESID 86 (D): CB 42.003 42.003 40.459 1.544 RESID 86 (D): H 7.608 7.608 7.774 -0.166 RESID 87 (L): N 121.913 121.913 121.760 0.153 RESID 87 (L): HA 3.919 3.919 3.655 0.264 RESID 87 (L): C 177.586 177.586 177.990 -0.404 RESID 87 (L): CA 57.837 57.837 58.852 -1.015 RESID 87 (L): CB 42.315 42.315 41.485 0.830 RESID 87 (L): H 7.498 7.498 7.531 -0.033 RESID 88 (D): N 117.621 117.621 117.224 0.397 RESID 88 (D): HA 4.272 4.272 4.225 0.047 RESID 88 (D): C 178.246 178.246 177.681 0.565 RESID 88 (D): CA 56.810 56.810 57.368 -0.558 RESID 88 (D): CB 40.134 40.134 40.407 -0.273 RESID 88 (D): H 8.322 8.322 8.734 -0.412 RESID 89 (A): N 122.874 122.874 121.173 1.701 RESID 89 (A): HA 4.094 4.094 4.322 -0.228 RESID 89 (A): C 179.346 179.346 179.305 0.041 RESID 89 (A): CA 54.153 54.153 54.427 -0.274 RESID 89 (A): CB 18.261 18.261 18.711 -0.450 RESID 89 (A): H 7.838 7.838 7.357 0.481 RESID 90 (A): N 121.673 121.673 121.999 -0.326 RESID 90 (A): HA 3.933 3.933 4.039 -0.106 RESID 90 (A): C 178.686 178.686 179.822 -1.136 RESID 90 (A): CA 54.663 54.663 54.954 -0.291 RESID 90 (A): CB 18.382 18.382 18.030 0.352 RESID 90 (A): H 7.896 7.896 8.090 -0.194 RESID 91 (V): N 117.749 117.749 117.252 0.497 RESID 91 (V): HA 3.612 3.612 3.914 -0.302 RESID 91 (V): C 178.411 178.411 177.303 1.108 RESID 91 (V): CA 65.181 65.181 66.616 -1.435 RESID 91 (V): CB 31.637 31.637 31.960 -0.323 RESID 91 (V): H 8.098 8.098 8.527 -0.429 RESID 92 (S): N 114.942 114.942 113.758 1.184 RESID 92 (S): HA 4.231 4.231 4.465 -0.234 RESID 92 (S): C 175.826 175.826 175.602 0.224 RESID 92 (S): CA 60.649 60.649 60.043 0.606 RESID 92 (S): CB 63.063 63.063 64.320 -1.256 RESID 92 (S): H 7.825 7.825 7.767 0.058 RESID 93 (A): N 122.580 122.580 123.269 -0.689 RESID 93 (A): HA 4.057 4.057 4.243 -0.186 RESID 93 (A): C 178.906 178.906 179.446 -0.540 RESID 93 (A): CA 54.317 54.317 54.567 -0.250 RESID 93 (A): CB 18.297 18.297 18.693 -0.396 RESID 93 (A): H 7.861 7.861 8.437 -0.576 RESID 94 (Y): N 118.447 118.447 120.736 -2.289 RESID 94 (Y): HA 4.492 4.492 4.270 0.222 RESID 94 (Y): C 177.393 177.393 177.524 -0.131 RESID 94 (Y): CA 59.251 59.251 60.085 -0.834 RESID 94 (Y): CB 38.434 38.434 38.392 0.042 RESID 94 (Y): H 8.150 8.150 7.886 0.264 RESID 95 (Q): N 119.787 119.787 115.835 3.952 RESID 95 (Q): HA 4.043 4.043 4.065 -0.022 RESID 95 (Q): C 176.981 176.981 176.560 0.421 RESID 95 (Q): CA 57.466 57.466 56.975 0.491 RESID 95 (Q): CB 28.089 28.089 27.785 0.305 RESID 95 (Q): H 8.271 8.271 7.938 0.333 RESID 96 (Q): N 117.878 117.878 118.317 -0.439 RESID 96 (Q): HA 4.345 4.345 4.253 0.092 RESID 96 (Q): C 175.854 175.854 176.141 -0.287 RESID 96 (Q): CA 56.171 56.171 55.564 0.607 RESID 96 (Q): CB 28.475 28.475 27.962 0.513 RESID 96 (Q): H 7.944 7.944 7.683 0.261 RESID 97 (G): N 106.670 106.670 105.630 1.040 RESID 97 (G): C 174.231 174.231 173.298 0.933 RESID 97 (G): CA 45.486 45.486 44.873 0.613 RESID 97 (G): H 7.949 7.949 7.278 0.671 RESID 98 (A): N 122.898 122.898 120.644 2.254 RESID 98 (A): HA 4.375 4.375 4.422 -0.047 RESID 98 (A): C 175.991 175.991 175.614 0.377 RESID 98 (A): CA 52.168 52.168 50.078 2.090 RESID 98 (A): CB 18.969 18.969 20.435 -1.466 RESID 98 (A): H 7.808 7.808 7.146 0.662 RESID 99 (F): N 123.484 123.484 119.683 3.801 RESID 99 (F): HA 4.350 4.350 4.471 -0.121 RESID 99 (F): CA 59.456 59.456 57.503 1.953 RESID 99 (F): CB 40.440 40.440 41.141 -0.701 RESID 99 (F): H 7.704 7.704 8.353 -0.649 RESID 100 (D): HA 4.504 4.504 3.878 0.626 RESID 100 (D): CA 52.482 52.482 53.918 -1.436 RESID 100 (D): CB 44.200 44.200 40.365 3.835 RESID 101 (Y): N 118.148 118.148 121.863 -3.715 RESID 101 (Y): HA 5.448 5.448 4.457 0.991 RESID 101 (Y): C 173.159 173.159 174.154 -0.995 RESID 101 (Y): CA 55.987 55.987 56.236 -0.249 RESID 101 (Y): CB 41.898 41.898 39.414 2.484 RESID 101 (Y): H 9.546 9.546 7.430 2.116 RESID 102 (L): N 124.100 124.100 121.061 3.039 RESID 102 (L): HA 4.720 4.720 5.049 -0.329 RESID 102 (L): CA 50.499 50.499 51.252 -0.753 RESID 102 (L): CB 45.061 45.061 44.947 0.114 RESID 102 (L): H 8.901 8.901 8.839 0.062 RESID 103 (P): HA 4.893 4.893 4.549 0.344 RESID 103 (P): C 175.524 175.524 175.475 0.049 RESID 103 (P): CA 61.885 61.885 62.600 -0.715 RESID 103 (P): CB 31.807 31.807 32.373 -0.566 RESID 104 (K): N 118.848 118.848 120.294 -1.446 RESID 104 (K): HA 4.513 4.513 4.992 -0.479 RESID 104 (K): CA 53.218 53.218 52.757 0.461 RESID 104 (K): CB 34.744 34.744 32.618 2.126 RESID 104 (K): H 8.279 8.279 8.149 0.130 RESID 105 (P): HA 4.299 4.299 4.275 0.024 RESID 105 (P): C 175.001 175.001 175.852 -0.851 RESID 105 (P): CA 62.394 62.394 62.697 -0.303 RESID 105 (P): CB 34.095 34.095 32.097 1.998 RESID 106 (F): N 116.607 116.607 115.498 1.109 RESID 106 (F): HA 5.170 5.170 4.657 0.513 RESID 106 (F): C 175.221 175.221 174.151 1.070 RESID 106 (F): CA 53.435 53.435 56.301 -2.866 RESID 106 (F): CB 40.400 40.400 40.071 0.329 RESID 106 (F): H 7.457 7.457 7.695 -0.238 RESID 107 (D): N 122.214 122.214 122.158 0.056 RESID 107 (D): HA 4.832 4.832 5.022 -0.190 RESID 107 (D): C 177.778 177.778 176.969 0.809 RESID 107 (D): CA 53.242 53.242 53.689 -0.447 RESID 107 (D): CB 42.597 42.597 41.441 1.156 RESID 107 (D): H 9.022 9.022 8.567 0.455 RESID 108 (I): N 127.706 127.706 124.807 2.899 RESID 108 (I): HA 3.965 3.965 3.765 0.200 RESID 108 (I): C 176.046 176.046 177.342 -1.296 RESID 108 (I): CA 62.989 62.989 64.739 -1.750 RESID 108 (I): CB 37.754 37.754 38.128 -0.374 RESID 108 (I): H 8.860 8.860 8.786 0.074 RESID 109 (D): N 120.058 120.058 119.430 0.628 RESID 109 (D): HA 4.388 4.388 4.338 0.050 RESID 109 (D): C 179.786 179.786 178.567 1.219 RESID 109 (D): CA 57.494 57.494 57.623 -0.130 RESID 109 (D): CB 40.054 40.054 40.543 -0.489 RESID 109 (D): H 8.079 8.079 8.507 -0.428 RESID 110 (E): N 121.559 121.559 119.260 2.299 RESID 110 (E): HA 4.068 4.068 4.200 -0.132 RESID 110 (E): C 179.043 179.043 178.300 0.743 RESID 110 (E): CA 58.826 58.826 58.283 0.543 RESID 110 (E): CB 29.343 29.343 29.547 -0.204 RESID 110 (E): H 8.012 8.012 8.082 -0.070 RESID 111 (A): N 122.267 122.267 123.320 -1.053 RESID 111 (A): HA 3.754 3.754 3.978 -0.224 RESID 111 (A): C 178.493 178.493 179.561 -1.068 RESID 111 (A): CA 55.172 55.172 55.186 -0.014 RESID 111 (A): CB 18.382 18.382 18.230 0.152 RESID 111 (A): H 7.897 7.897 7.845 0.052 RESID 112 (V): N 116.527 116.527 117.445 -0.918 RESID 112 (V): HA 3.167 3.167 3.616 -0.449 RESID 112 (V): C 177.201 177.201 177.872 -0.671 RESID 112 (V): CA 67.145 67.145 66.571 0.574 RESID 112 (V): CB 31.552 31.552 31.075 0.477 RESID 112 (V): H 8.018 8.018 8.408 -0.390 RESID 113 (A): N 119.895 119.895 120.857 -0.962 RESID 113 (A): HA 4.138 4.138 4.191 -0.053 RESID 113 (A): CA 54.832 54.832 54.228 0.604 RESID 113 (A): CB 17.872 17.872 18.610 -0.738 RESID 113 (A): H 7.673 7.673 7.461 0.212 RESID 114 (L): N 120.650 120.650 120.613 0.037 RESID 114 (L): HA 4.083 4.083 4.114 -0.031 RESID 114 (L): C 178.466 178.466 178.624 -0.158 RESID 114 (L): CA 58.020 58.020 57.691 0.329 RESID 114 (L): CB 41.833 41.833 42.082 -0.249 RESID 114 (L): H 7.840 7.840 7.711 0.129 RESID 115 (V): N 119.480 119.480 118.308 1.172 RESID 115 (V): HA 3.212 3.212 3.588 -0.376 RESID 115 (V): C 177.448 177.448 177.308 0.140 RESID 115 (V): CA 67.201 67.201 65.919 1.282 RESID 115 (V): CB 30.672 30.672 31.882 -1.210 RESID 115 (V): H 7.824 7.824 8.007 -0.183 RESID 116 (E): N 117.473 117.473 118.882 -1.409 RESID 116 (E): HA 3.789 3.789 3.976 -0.187 RESID 116 (E): C 179.566 179.566 178.586 0.980 RESID 116 (E): CA 59.930 59.930 59.346 0.584 RESID 116 (E): CB 29.096 29.096 29.264 -0.168 RESID 116 (E): H 8.465 8.465 7.741 0.724 RESID 117 (R): N 120.128 120.128 119.227 0.901 RESID 117 (R): HA 4.064 4.064 4.055 0.009 RESID 117 (R): C 178.438 178.438 177.411 1.027 RESID 117 (R): CA 59.278 59.278 58.773 0.505 RESID 117 (R): CB 30.277 30.277 29.932 0.345 RESID 117 (R): H 8.012 8.012 7.411 0.601 RESID 118 (A): N 122.270 122.270 120.436 1.834 RESID 118 (A): HA 3.456 3.456 3.880 -0.424 RESID 118 (A): C 178.741 178.741 178.524 0.217 RESID 118 (A): CA 54.578 54.578 53.926 0.652 RESID 118 (A): CB 18.158 18.158 18.723 -0.565 RESID 118 (A): H 7.958 7.958 7.116 0.842 RESID 119 (I): N 115.269 115.269 116.400 -1.131 RESID 119 (I): HA 3.728 3.728 4.169 -0.441 RESID 119 (I): C 177.366 177.366 177.599 -0.233 RESID 119 (I): CA 63.669 63.669 63.733 -0.064 RESID 119 (I): CB 37.798 37.798 38.589 -0.791 RESID 119 (I): H 7.753 7.753 7.316 0.437 RESID 120 (S): N 115.135 115.135 115.275 -0.140 RESID 120 (S): HA 4.275 4.275 4.269 0.006 RESID 120 (S): C 175.084 175.084 175.472 -0.388 RESID 120 (S): CA 59.816 59.816 60.688 -0.872 RESID 120 (S): CB 63.380 63.380 63.008 0.372 RESID 120 (S): H 7.816 7.816 8.184 -0.368 RESID 121 (H): N 119.908 119.908 119.662 0.246 RESID 121 (H): HA 4.422 4.422 4.146 0.276 RESID 121 (H): C 175.029 175.029 175.281 -0.252 RESID 121 (H): CA 57.236 57.236 58.362 -1.127 RESID 121 (H): CB 29.428 29.428 29.837 -0.409 RESID 121 (H): H 7.910 7.910 7.758 0.152 RESID 122 (Y): N 118.880 118.880 115.814 3.066 RESID 122 (Y): HA 4.426 4.426 4.573 -0.147 RESID 122 (Y): C 175.276 175.276 176.984 -1.708 RESID 122 (Y): CA 58.449 58.449 58.804 -0.355 RESID 122 (Y): CB 38.604 38.604 38.797 -0.193 RESID 122 (Y): H 7.766 7.766 7.490 0.276 RESID 123 (Q): N 121.479 121.479 118.983 2.496 RESID 123 (Q): HA 4.270 4.270 4.222 0.048 RESID 123 (Q): C 174.534 174.534 176.077 -1.543 RESID 123 (Q): CA 55.512 55.512 56.803 -1.291 RESID 123 (Q): CB 29.768 29.768 29.803 -0.035 RESID 123 (Q): H 7.878 7.878 7.826 0.052 N HA C CA CB H RESID 3 (R): 3.400 0.084 0.574 -0.035 1.150 0.339 RESID 4 (G): -0.284 ----- -2.348 0.925 ----- 0.233 RESID 5 (I): -1.930 0.658 0.303 -1.010 0.254 1.433 RESID 6 (V): 3.253 -0.278 -1.453 -0.723 1.250 1.195 RESID 7 (W): -0.244 1.097 -0.216 -1.454 0.491 0.175 RESID 8 (V): 5.602 0.521 -0.477 -0.574 -0.151 -0.831 RESID 9 (V): 2.281 0.366 -0.342 -1.329 0.270 0.598 RESID 10 (D): -0.787 -0.372 0.092 2.547 0.161 0.054 RESID 11 (D): 8.143 -0.289 0.657 1.812 0.880 0.386 RESID 12 (D): 2.428 -0.247 0.868 -0.052 -3.149 1.897 RESID 13 (S): 4.977 -0.506 0.117 -0.617 -0.777 0.027 RESID 14 (S): 1.478 -0.015 -0.224 0.768 -0.027 -0.339 RESID 15 (I): 2.586 -0.039 0.301 -1.306 -1.313 -0.949 RESID 16 (R): -3.510 -0.652 -1.059 2.929 0.622 0.139 RESID 17 (W): -6.227 0.251 ----- -1.346 -0.279 -0.706 RESID 18 (V): 1.533 0.960 1.386 0.264 0.568 0.585 RESID 19 (L): 1.566 0.008 -1.511 0.655 0.319 0.518 RESID 20 (E): -0.480 -0.142 -0.061 1.221 -0.829 0.200 RESID 21 (R): -2.771 0.015 1.142 -0.501 0.829 -0.781 RESID 22 (A): 1.016 0.064 0.971 -0.016 0.994 0.387 RESID 23 (L): 0.111 -0.192 -0.167 1.211 -2.393 1.341 RESID 24 (A): 0.707 0.585 4.458 0.354 -0.954 -0.207 RESID 25 (G): 1.535 ----- 0.120 1.388 ----- 0.055 RESID 26 (A): -1.791 -0.102 -0.335 0.222 -1.408 -0.087 RESID 27 (G): -0.488 ----- 0.902 0.356 ----- -0.585 RESID 28 (L): 1.736 -0.192 -0.162 0.102 -2.067 0.532 RESID 29 (T): 2.078 0.030 -1.342 -1.734 -0.160 0.066 RESID 30 (C): 5.764 0.409 -0.308 0.242 -1.218 0.554 RESID 31 (T): 2.514 0.067 -0.662 0.466 0.506 0.105 RESID 32 (T): -1.830 0.609 -0.567 -1.188 1.475 0.055 RESID 33 (F): -6.883 -0.193 -0.717 0.399 0.994 0.451 RESID 34 (E): 2.164 -0.447 0.251 1.032 0.123 0.006 RESID 35 (N): -7.787 -0.065 -1.096 -0.782 1.720 -0.294 RESID 36 (G): -7.973 ----- -0.739 -0.359 ----- 0.026 RESID 37 (N): 1.581 -0.084 1.331 0.862 -1.053 -0.096 RESID 38 (E): 1.173 -0.142 1.585 0.969 0.500 -0.044 RESID 39 (V): 0.001 -0.391 -1.035 0.027 -0.935 -0.563 RESID 40 (L): -1.423 -0.077 1.657 -0.150 -0.354 -0.433 RESID 41 (A): 0.313 0.003 0.933 0.294 -0.114 -0.357 RESID 42 (A): 0.221 0.130 0.058 0.356 1.477 -0.019 RESID 43 (L): 0.384 1.237 -1.761 -1.916 1.490 0.292 RESID 44 (A): 0.741 0.089 0.329 0.206 0.290 -0.399 RESID 45 (S): -5.578 0.357 -2.666 -2.297 1.621 -0.357 RESID 46 (K): 6.257 -0.041 -3.034 -0.813 1.696 0.057 RESID 47 (T): -3.117 0.375 ----- -4.448 2.715 -0.241 RESID 48 (P): ----- -0.102 -2.370 -1.465 -1.280 ----- RESID 49 (D): -3.797 -0.238 0.495 1.109 0.508 0.310 RESID 50 (V): -3.246 -0.217 -1.458 -0.746 0.329 0.033 RESID 51 (L): 2.591 0.059 -1.665 -0.021 -0.195 -0.098 RESID 52 (L): 7.581 0.115 -0.775 0.301 1.837 0.956 RESID 53 (S): -2.487 0.925 0.274 -0.815 1.714 0.646 RESID 54 (D): 2.543 0.626 0.754 0.115 0.686 -0.975 RESID 55 (I): 3.335 0.418 0.975 -0.560 3.523 0.839 RESID 56 (R): 2.422 -0.107 0.700 0.716 -0.232 -0.217 RESID 57 (M): 2.124 -0.188 ----- 0.835 0.625 0.190 RESID 58 (P): ----- -0.034 0.133 -1.702 0.005 ----- RESID 59 (G): 2.737 ----- -0.741 0.121 ----- 0.532 RESID 60 (M): 0.756 -0.001 -1.580 -0.578 0.509 0.221 RESID 61 (D): 1.109 0.020 -0.572 -0.684 -0.058 -0.181 RESID 62 (G): 2.242 ----- -0.557 0.369 ----- 0.410 RESID 63 (L): 0.925 -0.227 0.106 1.466 0.740 0.348 RESID 64 (A): -1.154 0.047 1.148 -0.453 0.135 -0.379 RESID 65 (L): 5.908 -0.254 -0.093 1.434 -0.627 0.193 RESID 66 (L): -1.164 -0.326 -0.147 1.840 0.310 0.367 RESID 67 (K): 0.274 -0.142 0.706 1.213 0.228 -0.167 RESID 68 (Q): 1.085 -0.233 1.457 0.859 -0.351 0.227 RESID 69 (I): -1.199 -0.475 -0.844 1.080 -0.022 0.928 RESID 70 (K): -0.533 -0.221 0.129 -1.811 -0.905 0.300 RESID 71 (Q): -0.925 -0.227 -0.435 0.113 -0.505 0.177 RESID 72 (R): -1.281 -0.088 -0.795 -0.359 0.147 -0.803 RESID 73 (H): 0.254 -0.056 ----- -0.176 0.513 0.465 RESID 74 (P): ----- 0.093 1.135 0.319 -0.006 ----- RESID 75 (M): -1.692 0.091 0.453 -1.083 -1.018 0.716 RESID 76 (L): 3.133 -0.406 ----- 2.065 0.030 0.114 RESID 77 (P): ----- -0.054 -0.364 0.332 -0.350 ----- RESID 78 (V): 1.037 0.540 -0.001 -0.207 -0.689 0.130 RESID 79 (I): 7.781 -0.303 -0.389 -0.590 -2.250 0.516 RESID 80 (I): 1.032 0.498 0.115 -1.684 -1.726 -0.906 RESID 81 (M): 2.389 0.203 -0.693 -1.695 -0.408 -0.066 RESID 82 (T): -3.881 0.442 -1.635 -3.905 0.340 -0.802 RESID 83 (A): 6.135 0.767 ----- -1.642 2.194 0.900 RESID 84 (H): ----- -0.208 ----- 4.764 0.538 ----- RESID 85 (S): -3.295 0.152 1.195 -0.721 0.158 -0.369 RESID 86 (D): -3.301 0.551 -1.043 -1.239 1.544 -0.166 RESID 87 (L): 0.153 0.264 -0.404 -1.015 0.830 -0.033 RESID 88 (D): 0.397 0.047 0.565 -0.558 -0.273 -0.412 RESID 89 (A): 1.701 -0.228 0.041 -0.274 -0.450 0.481 RESID 90 (A): -0.326 -0.106 -1.136 -0.291 0.352 -0.194 RESID 91 (V): 0.497 -0.302 1.108 -1.435 -0.323 -0.429 RESID 92 (S): 1.184 -0.234 0.224 0.606 -1.256 0.058 RESID 93 (A): -0.689 -0.186 -0.540 -0.250 -0.396 -0.576 RESID 94 (Y): -2.289 0.222 -0.131 -0.834 0.042 0.264 RESID 95 (Q): 3.952 -0.022 0.421 0.491 0.305 0.333 RESID 96 (Q): -0.439 0.092 -0.287 0.607 0.513 0.261 RESID 97 (G): 1.040 ----- 0.933 0.613 ----- 0.671 RESID 98 (A): 2.254 -0.047 0.377 2.090 -1.466 0.662 RESID 99 (F): 3.801 -0.121 ----- 1.953 -0.701 -0.649 RESID 100 (D): ----- 0.626 ----- -1.436 3.835 ----- RESID 101 (Y): -3.715 0.991 -0.995 -0.249 2.484 2.116 RESID 102 (L): 3.039 -0.329 ----- -0.753 0.114 0.062 RESID 103 (P): ----- 0.344 0.049 -0.715 -0.566 ----- RESID 104 (K): -1.446 -0.479 ----- 0.461 2.126 0.130 RESID 105 (P): ----- 0.024 -0.851 -0.303 1.998 ----- RESID 106 (F): 1.109 0.513 1.070 -2.866 0.329 -0.238 RESID 107 (D): 0.056 -0.190 0.809 -0.447 1.156 0.455 RESID 108 (I): 2.899 0.200 -1.296 -1.750 -0.374 0.074 RESID 109 (D): 0.628 0.050 1.219 -0.130 -0.489 -0.428 RESID 110 (E): 2.299 -0.132 0.743 0.543 -0.204 -0.070 RESID 111 (A): -1.053 -0.224 -1.068 -0.014 0.152 0.052 RESID 112 (V): -0.918 -0.449 -0.671 0.574 0.477 -0.390 RESID 113 (A): -0.962 -0.053 ----- 0.604 -0.738 0.212 RESID 114 (L): 0.037 -0.031 -0.158 0.329 -0.249 0.129 RESID 115 (V): 1.172 -0.376 0.140 1.282 -1.210 -0.183 RESID 116 (E): -1.409 -0.187 0.980 0.584 -0.168 0.724 RESID 117 (R): 0.901 0.009 1.027 0.505 0.345 0.601 RESID 118 (A): 1.834 -0.424 0.217 0.652 -0.565 0.842 RESID 119 (I): -1.131 -0.441 -0.233 -0.064 -0.791 0.437 RESID 120 (S): -0.140 0.006 -0.388 -0.872 0.372 -0.368 RESID 121 (H): 0.246 0.276 -0.252 -1.127 -0.409 0.152 RESID 122 (Y): 3.066 -0.147 -1.708 -0.355 -0.193 0.276 RESID 123 (Q): 2.496 0.048 -1.543 -1.291 -0.035 0.052 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 113 Average Difference: -0.550 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 129 Average Difference: -0.043 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 109 Average Difference: 0.113 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 122 Average Difference: 0.101 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 115 Average Difference: -0.160 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 113 Average Difference: -0.123 +/- 0.542 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.627 -0.194 RESID 2 (Q): CA 55.564 55.564 55.313 0.251 RESID 2 (Q): CB 29.600 29.600 27.678 1.922 RESID 3 (R): N 121.252 121.252 119.450 1.802 RESID 3 (R): HA 4.365 4.365 4.255 0.110 RESID 3 (R): C 175.634 175.634 175.980 -0.346 RESID 3 (R): CA 55.991 55.991 56.360 -0.369 RESID 3 (R): CB 31.297 31.297 30.450 0.847 RESID 3 (R): H 8.429 8.429 7.508 0.921 RESID 4 (G): N 107.663 107.663 108.760 -1.097 RESID 4 (G): C 171.041 171.041 173.280 -2.239 RESID 4 (G): CA 45.316 45.316 44.539 0.777 RESID 4 (G): H 7.963 7.963 7.628 0.335 RESID 5 (I): N 122.603 122.603 126.309 -3.706 RESID 5 (I): HA 4.699 4.699 4.052 0.647 RESID 5 (I): C 175.359 175.359 174.808 0.551 RESID 5 (I): CA 60.610 60.610 61.623 -1.013 RESID 5 (I): CB 39.576 39.576 39.294 0.282 RESID 5 (I): H 9.610 9.610 8.021 1.589 RESID 6 (V): N 127.905 127.905 126.216 1.689 RESID 6 (V): HA 4.812 4.812 4.948 -0.136 RESID 6 (V): C 174.204 174.204 175.500 -1.296 RESID 6 (V): CA 59.559 59.559 60.791 -1.232 RESID 6 (V): CB 34.526 34.526 32.763 1.763 RESID 6 (V): H 9.090 9.090 7.979 1.111 RESID 7 (W): N 127.467 127.467 128.735 -1.268 RESID 7 (W): HA 6.454 6.454 5.276 1.178 RESID 7 (W): C 175.056 175.056 175.399 -0.343 RESID 7 (W): CA 52.878 52.878 54.345 -1.467 RESID 7 (W): CB 33.134 33.134 32.161 0.973 RESID 7 (W): H 8.497 8.497 8.463 0.034 RESID 8 (V): N 122.068 122.068 118.431 3.637 RESID 8 (V): HA 5.086 5.086 4.453 0.633 RESID 8 (V): C 173.874 173.874 173.804 0.070 RESID 8 (V): CA 60.486 60.486 61.229 -0.743 RESID 8 (V): CB 35.715 35.715 35.989 -0.274 RESID 8 (V): H 8.583 8.583 9.373 -0.790 RESID 9 (V): N 127.733 127.733 125.153 2.580 RESID 9 (V): HA 4.961 4.961 4.564 0.397 RESID 9 (V): C 173.131 173.131 173.345 -0.214 RESID 9 (V): CA 59.675 59.675 60.787 -1.112 RESID 9 (V): CB 32.911 32.911 35.180 -2.269 RESID 9 (V): H 9.107 9.107 8.427 0.680 RESID 10 (D): N 124.306 124.306 125.825 -1.519 RESID 10 (D): HA 4.569 4.569 5.051 -0.482 RESID 10 (D): C 175.029 175.029 174.485 0.544 RESID 10 (D): CA 54.747 54.747 53.333 1.414 RESID 10 (D): CB 44.109 44.109 43.539 0.570 RESID 10 (D): H 7.775 7.775 8.025 -0.250 RESID 11 (D): N 126.714 126.714 117.476 9.238 RESID 11 (D): HA 4.535 4.535 4.920 -0.385 RESID 11 (D): C 175.689 175.689 174.731 0.958 RESID 11 (D): CA 55.718 55.718 53.903 1.815 RESID 11 (D): CB 42.074 42.074 43.072 -0.998 RESID 11 (D): H 9.033 9.033 8.552 0.481 RESID 12 (D): N 121.877 121.877 118.780 3.097 RESID 12 (D): HA 4.646 4.646 4.962 -0.316 RESID 12 (D): C 177.036 177.036 176.561 0.475 RESID 12 (D): CA 53.303 53.303 53.465 -0.161 RESID 12 (D): CB 41.164 41.164 43.608 -2.444 RESID 12 (D): H 9.570 9.570 8.145 1.425 RESID 13 (S): N 123.799 123.799 117.795 6.004 RESID 13 (S): HA 3.761 3.761 4.292 -0.531 RESID 13 (S): C 176.156 176.156 176.039 0.117 RESID 13 (S): CA 61.186 61.186 60.883 0.303 RESID 13 (S): CB 62.749 62.749 63.362 -0.613 RESID 13 (S): H 8.850 8.850 8.716 0.134 RESID 14 (S): N 119.123 119.123 118.521 0.602 RESID 14 (S): HA 4.361 4.361 4.417 -0.056 RESID 14 (S): C 176.404 176.404 176.525 -0.121 RESID 14 (S): CA 61.730 61.730 61.261 0.469 RESID 14 (S): CB 62.548 62.548 62.988 -0.440 RESID 14 (S): H 8.531 8.531 8.484 0.047 RESID 15 (I): N 123.637 123.637 121.818 1.819 RESID 15 (I): HA 3.945 3.945 3.880 0.065 RESID 15 (I): C 177.861 177.861 178.109 -0.248 RESID 15 (I): CA 61.200 61.200 63.581 -2.381 RESID 15 (I): CB 35.886 35.886 36.575 -0.688 RESID 15 (I): H 7.206 7.206 8.385 -1.179 RESID 16 (R): N 116.694 116.694 117.917 -1.223 RESID 16 (R): HA 3.723 3.723 4.188 -0.465 RESID 16 (R): C 177.448 177.448 177.706 -0.258 RESID 16 (R): CA 61.573 61.573 59.133 2.440 RESID 16 (R): CB 30.447 30.447 30.098 0.349 RESID 16 (R): H 7.562 7.562 7.678 -0.116 RESID 17 (W): N 116.848 116.848 123.350 -6.502 RESID 17 (W): HA 4.471 4.471 4.539 -0.068 RESID 17 (W): CA 60.440 60.440 60.079 0.361 RESID 17 (W): CB 29.292 29.292 29.865 -0.573 RESID 17 (W): H 8.005 8.005 7.506 0.499 RESID 18 (V): N 116.964 116.964 117.229 -0.265 RESID 18 (V): HA 3.675 3.675 2.933 0.742 RESID 18 (V): C 179.181 179.181 176.989 2.192 RESID 18 (V): CA 65.708 65.708 65.799 -0.091 RESID 18 (V): CB 31.637 31.637 30.736 0.901 RESID 18 (V): H 8.110 8.110 8.721 -0.611 RESID 19 (L): N 120.186 120.186 119.031 1.155 RESID 19 (L): HA 4.075 4.075 4.278 -0.203 RESID 19 (L): C 177.778 177.778 178.739 -0.961 RESID 19 (L): CA 57.822 57.822 56.847 0.974 RESID 19 (L): CB 41.781 41.781 42.090 -0.309 RESID 19 (L): H 8.073 8.073 7.595 0.478 RESID 20 (E): N 120.193 120.193 120.778 -0.585 RESID 20 (E): HA 3.941 3.941 3.889 0.052 RESID 20 (E): C 178.603 178.603 178.610 -0.007 RESID 20 (E): CA 60.610 60.610 59.949 0.661 RESID 20 (E): CB 29.088 29.088 29.769 -0.681 RESID 20 (E): H 8.387 8.387 7.874 0.513 RESID 21 (R): N 116.076 116.076 117.480 -1.404 RESID 21 (R): HA 3.893 3.893 3.864 0.029 RESID 21 (R): C 179.676 179.676 178.202 1.474 RESID 21 (R): CA 58.449 58.449 58.878 -0.429 RESID 21 (R): CB 29.853 29.853 29.242 0.611 RESID 21 (R): H 7.602 7.602 8.225 -0.623 RESID 22 (A): N 122.405 122.405 122.120 0.285 RESID 22 (A): HA 4.097 4.097 4.004 0.093 RESID 22 (A): C 180.501 180.501 179.364 1.137 RESID 22 (A): CA 54.578 54.578 54.446 0.132 RESID 22 (A): CB 19.232 19.232 18.686 0.546 RESID 22 (A): H 7.992 7.992 7.377 0.615 RESID 23 (L): N 118.026 118.026 119.004 -0.978 RESID 23 (L): HA 4.001 4.001 3.961 0.040 RESID 23 (L): C 178.878 178.878 179.288 -0.410 RESID 23 (L): CA 57.721 57.721 57.425 0.296 RESID 23 (L): CB 39.655 39.655 41.769 -2.114 RESID 23 (L): H 8.825 8.825 7.460 1.365 RESID 24 (A): N 122.159 122.159 119.442 2.717 RESID 24 (A): HA 4.633 4.633 4.046 0.587 RESID 24 (A): C 183.141 183.141 178.562 4.579 RESID 24 (A): CA 54.747 54.747 54.285 0.463 RESID 24 (A): CB 17.702 17.702 18.640 -0.938 RESID 24 (A): H 8.125 8.125 8.271 -0.146 RESID 25 (G): N 106.891 106.891 105.448 1.443 RESID 25 (G): C 174.286 174.286 174.154 0.132 RESID 25 (G): CA 46.421 46.421 44.953 1.468 RESID 25 (G): H 7.870 7.870 7.707 0.163 RESID 26 (A): N 121.819 121.819 122.952 -1.133 RESID 26 (A): HA 4.499 4.499 4.621 -0.122 RESID 26 (A): C 176.953 176.953 178.083 -1.130 RESID 26 (A): CA 51.519 51.519 50.915 0.604 RESID 26 (A): CB 18.722 18.722 20.119 -1.397 RESID 26 (A): H 7.285 7.285 7.367 -0.082 RESID 27 (G): N 106.197 106.197 107.328 -1.131 RESID 27 (G): C 173.956 173.956 173.103 0.853 RESID 27 (G): CA 45.316 45.316 44.899 0.417 RESID 27 (G): H 7.824 7.824 8.691 -0.867 RESID 28 (L): N 120.291 120.291 118.434 1.857 RESID 28 (L): HA 4.575 4.575 4.725 -0.150 RESID 28 (L): C 175.881 175.881 176.379 -0.498 RESID 28 (L): CA 53.643 53.643 53.167 0.476 RESID 28 (L): CB 42.485 42.485 44.825 -2.340 RESID 28 (L): H 7.678 7.678 7.134 0.544 RESID 29 (T): N 118.040 118.040 116.844 1.196 RESID 29 (T): HA 4.335 4.335 4.278 0.057 RESID 29 (T): C 173.186 173.186 174.149 -0.963 RESID 29 (T): CA 62.479 62.479 63.805 -1.326 RESID 29 (T): CB 69.465 69.465 69.650 -0.186 RESID 29 (T): H 8.527 8.527 8.457 0.070 RESID 30 (C): N 128.387 128.387 120.274 8.113 RESID 30 (C): HA 5.943 5.943 5.404 0.539 RESID 30 (C): C 173.846 173.846 174.074 -0.228 RESID 30 (C): CA 56.362 56.362 56.429 -0.067 RESID 30 (C): CB 29.480 29.480 29.579 -0.099 RESID 30 (C): H 8.968 8.968 8.516 0.452 RESID 31 (T): N 126.481 126.481 123.705 2.776 RESID 31 (T): HA 4.433 4.433 4.406 0.027 RESID 31 (T): C 172.609 172.609 173.549 -0.940 RESID 31 (T): CA 61.951 61.951 61.804 0.147 RESID 31 (T): CB 70.567 70.567 69.915 0.652 RESID 31 (T): H 8.614 8.614 8.435 0.179 RESID 32 (T): N 116.418 116.418 117.636 -1.218 RESID 32 (T): HA 5.330 5.330 5.321 0.009 RESID 32 (T): C 172.306 172.306 173.246 -0.940 RESID 32 (T): CA 59.173 59.173 60.169 -0.996 RESID 32 (T): CB 70.917 70.917 69.906 1.011 RESID 32 (T): H 8.299 8.299 8.243 0.056 RESID 33 (F): N 118.067 118.067 126.618 -8.551 RESID 33 (F): HA 4.643 4.643 4.795 -0.152 RESID 33 (F): C 174.341 174.341 175.587 -1.246 RESID 33 (F): CA 56.532 56.532 56.683 -0.151 RESID 33 (F): CB 43.309 43.309 42.093 1.216 RESID 33 (F): H 8.890 8.890 8.869 0.021 RESID 34 (E): N 118.499 118.499 116.882 1.617 RESID 34 (E): HA 4.354 4.354 4.765 -0.411 RESID 34 (E): C 175.414 175.414 175.054 0.360 RESID 34 (E): CA 56.692 56.692 55.686 1.006 RESID 34 (E): CB 31.467 31.467 30.844 0.623 RESID 34 (E): H 9.023 9.023 8.701 0.322 RESID 35 (N): N 109.907 109.907 117.450 -7.543 RESID 35 (N): HA 4.781 4.781 4.958 -0.177 RESID 35 (N): C 175.139 175.139 176.161 -1.022 RESID 35 (N): CA 52.146 52.146 53.436 -1.290 RESID 35 (N): CB 41.323 41.323 40.559 0.764 RESID 35 (N): H 7.401 7.401 7.610 -0.209 RESID 36 (G): N 106.739 106.739 113.226 -6.487 RESID 36 (G): C 174.616 174.616 175.285 -0.669 RESID 36 (G): CA 47.016 47.016 47.334 -0.318 RESID 36 (G): H 8.877 8.877 9.055 -0.178 RESID 37 (N): N 120.462 120.462 118.711 1.751 RESID 37 (N): HA 4.362 4.362 4.469 -0.107 RESID 37 (N): C 178.686 178.686 176.962 1.724 RESID 37 (N): CA 56.532 56.532 55.701 0.831 RESID 37 (N): CB 37.584 37.584 38.257 -0.673 RESID 37 (N): H 8.366 8.366 8.682 -0.316 RESID 38 (E): N 119.360 119.360 118.307 1.053 RESID 38 (E): HA 4.070 4.070 4.271 -0.201 RESID 38 (E): C 179.263 179.263 177.625 1.638 RESID 38 (E): CA 58.632 58.632 57.785 0.847 RESID 38 (E): CB 30.532 30.532 30.066 0.466 RESID 38 (E): H 7.990 7.990 7.962 0.028 RESID 39 (V): N 119.259 119.259 118.926 0.333 RESID 39 (V): HA 2.768 2.768 3.151 -0.383 RESID 39 (V): C 176.431 176.431 177.227 -0.796 RESID 39 (V): CA 64.943 64.943 65.439 -0.496 RESID 39 (V): CB 31.075 31.075 31.964 -0.889 RESID 39 (V): H 6.883 6.883 7.670 -0.787 RESID 40 (L): N 119.627 119.627 121.358 -1.731 RESID 40 (L): HA 3.927 3.927 4.006 -0.079 RESID 40 (L): C 179.538 179.538 178.050 1.488 RESID 40 (L): CA 57.940 57.940 58.076 -0.136 RESID 40 (L): CB 41.068 41.068 41.480 -0.412 RESID 40 (L): H 7.692 7.692 7.821 -0.129 RESID 41 (A): N 120.051 120.051 119.821 0.230 RESID 41 (A): HA 4.140 4.140 4.174 -0.034 RESID 41 (A): C 180.528 180.528 178.543 1.985 RESID 41 (A): CA 54.650 54.650 54.226 0.424 RESID 41 (A): CB 17.866 17.866 18.084 -0.218 RESID 41 (A): H 7.553 7.553 7.836 -0.283 RESID 42 (A): N 122.731 122.731 121.315 1.416 RESID 42 (A): HA 4.199 4.199 4.189 0.010 RESID 42 (A): C 180.198 180.198 180.323 -0.125 RESID 42 (A): CA 55.032 55.032 54.500 0.532 RESID 42 (A): CB 19.399 19.399 18.358 1.041 RESID 42 (A): H 7.604 7.604 7.227 0.377 RESID 43 (L): N 119.131 119.131 119.063 0.068 RESID 43 (L): HA 5.206 5.206 3.971 1.235 RESID 43 (L): C 177.421 177.421 179.032 -1.611 RESID 43 (L): CA 55.545 55.545 57.408 -1.863 RESID 43 (L): CB 42.604 42.604 41.119 1.485 RESID 43 (L): H 8.288 8.288 8.079 0.209 RESID 44 (A): N 119.065 119.065 118.294 0.771 RESID 44 (A): HA 4.229 4.229 4.205 0.024 RESID 44 (A): C 178.686 178.686 178.471 0.215 RESID 44 (A): CA 54.238 54.238 53.776 0.462 RESID 44 (A): CB 18.516 18.516 18.350 0.166 RESID 44 (A): H 7.302 7.302 7.828 -0.526 RESID 45 (S): N 108.656 108.656 114.770 -6.114 RESID 45 (S): HA 4.742 4.742 4.360 0.382 RESID 45 (S): C 173.296 173.296 176.326 -3.030 RESID 45 (S): CA 58.656 58.656 60.947 -2.291 RESID 45 (S): CB 65.407 65.407 63.894 1.513 RESID 45 (S): H 7.728 7.728 8.139 -0.411 RESID 46 (K): N 123.016 123.016 116.510 6.506 RESID 46 (K): HA 4.586 4.586 4.591 -0.005 RESID 46 (K): C 172.719 172.719 175.794 -3.075 RESID 46 (K): CA 55.512 55.512 56.387 -0.875 RESID 46 (K): CB 36.225 36.225 34.658 1.567 RESID 46 (K): H 8.101 8.101 7.838 0.264 RESID 47 (T): N 111.780 111.780 115.605 -3.825 RESID 47 (T): HA 4.282 4.282 3.952 0.330 RESID 47 (T): CA 57.806 57.806 62.048 -4.242 RESID 47 (T): CB 70.594 70.594 68.121 2.473 RESID 47 (T): H 7.677 7.677 7.842 -0.165 RESID 48 (P): HA 3.905 3.905 3.971 -0.066 RESID 48 (P): C 172.966 172.966 175.041 -2.075 RESID 48 (P): CA 60.865 60.865 62.297 -1.432 RESID 48 (P): CB 30.277 30.277 31.486 -1.210 RESID 49 (D): N 115.035 115.035 117.927 -2.892 RESID 49 (D): HA 4.444 4.444 4.686 -0.242 RESID 49 (D): C 175.634 175.634 175.518 0.116 RESID 49 (D): CA 56.447 56.447 55.110 1.337 RESID 49 (D): CB 42.512 42.512 42.893 -0.381 RESID 49 (D): H 8.502 8.502 7.954 0.548 RESID 50 (V): N 112.082 112.082 116.346 -4.264 RESID 50 (V): HA 4.280 4.280 4.578 -0.298 RESID 50 (V): C 171.454 171.454 172.847 -1.393 RESID 50 (V): CA 60.562 60.562 61.899 -1.337 RESID 50 (V): CB 34.636 34.636 34.919 -0.283 RESID 50 (V): H 7.173 7.173 7.129 0.044 RESID 51 (L): N 128.247 128.247 126.340 1.907 RESID 51 (L): HA 5.319 5.319 5.342 -0.023 RESID 51 (L): C 173.104 173.104 175.057 -1.953 RESID 51 (L): CA 53.218 53.218 53.009 0.209 RESID 51 (L): CB 46.506 46.506 46.590 -0.084 RESID 51 (L): H 8.059 8.059 8.063 -0.004 RESID 52 (L): N 128.407 128.407 121.016 7.391 RESID 52 (L): HA 5.501 5.501 4.884 0.617 RESID 52 (L): C 175.414 175.414 176.078 -0.664 RESID 52 (L): CA 54.323 54.323 54.385 -0.061 RESID 52 (L): CB 44.521 44.521 42.595 1.926 RESID 52 (L): H 9.242 9.242 8.135 1.107 RESID 53 (S): N 114.946 114.946 117.516 -2.570 RESID 53 (S): HA 5.595 5.595 4.217 1.378 RESID 53 (S): C 174.644 174.644 173.653 0.991 RESID 53 (S): CA 55.954 55.954 59.999 -4.045 RESID 53 (S): CB 66.473 66.473 64.059 2.414 RESID 53 (S): H 8.695 8.695 8.138 0.557 RESID 54 (D): N 128.341 128.341 126.044 2.297 RESID 54 (D): HA 5.325 5.325 4.914 0.411 RESID 54 (D): C 176.816 176.816 175.676 1.140 RESID 54 (D): CA 54.493 54.493 52.931 1.562 RESID 54 (D): CB 42.328 42.328 42.782 -0.454 RESID 54 (D): H 7.886 7.886 8.086 -0.200 RESID 55 (I): N 121.229 121.229 126.061 -4.832 RESID 55 (I): HA 4.185 4.185 4.095 0.090 RESID 55 (I): C 175.084 175.084 175.114 -0.030 RESID 55 (I): CA 61.542 61.542 61.644 -0.102 RESID 55 (I): CB 39.029 39.029 37.032 1.997 RESID 55 (I): H 8.722 8.722 8.204 0.518 RESID 56 (R): N 124.188 124.188 124.918 -0.730 RESID 56 (R): HA 4.505 4.505 4.500 0.005 RESID 56 (R): C 175.661 175.661 174.944 0.717 RESID 56 (R): CA 55.441 55.441 56.219 -0.778 RESID 56 (R): CB 30.362 30.362 31.762 -1.401 RESID 56 (R): H 8.499 8.499 8.486 0.013 RESID 57 (M): N 122.581 122.581 116.844 5.737 RESID 57 (M): HA 4.821 4.821 5.158 -0.337 RESID 57 (M): CA 53.132 53.132 52.767 0.365 RESID 57 (M): CB 33.445 33.445 35.552 -2.107 RESID 57 (M): H 7.956 7.956 7.703 0.253 RESID 58 (P): HA 4.393 4.393 4.392 0.001 RESID 58 (P): C 177.806 177.806 177.454 0.352 RESID 58 (P): CA 63.499 63.499 64.294 -0.796 RESID 58 (P): CB 31.807 31.807 31.564 0.243 RESID 59 (G): N 111.082 111.082 108.369 2.713 RESID 59 (G): C 173.626 173.626 175.443 -1.817 RESID 59 (G): CA 45.590 45.590 46.122 -0.532 RESID 59 (G): H 8.653 8.653 8.238 0.415 RESID 60 (M): N 120.052 120.052 121.778 -1.726 RESID 60 (M): HA 4.525 4.525 4.494 0.031 RESID 60 (M): C 173.956 173.956 176.445 -2.489 RESID 60 (M): CA 55.047 55.047 55.210 -0.163 RESID 60 (M): CB 34.506 34.506 32.687 1.819 RESID 60 (M): H 7.968 7.968 8.014 -0.046 RESID 61 (D): N 121.306 121.306 118.926 2.380 RESID 61 (D): HA 4.704 4.704 4.252 0.452 RESID 61 (D): C 176.761 176.761 176.598 0.163 RESID 61 (D): CA 53.729 53.729 57.674 -3.945 RESID 61 (D): CB 41.069 41.069 39.916 1.153 RESID 61 (D): H 8.379 8.379 8.086 0.293 RESID 62 (G): N 110.874 110.874 105.758 5.116 RESID 62 (G): C 175.194 175.194 174.626 0.568 RESID 62 (G): CA 47.101 47.101 45.659 1.442 RESID 62 (G): H 8.707 8.707 8.470 0.237 RESID 63 (L): N 121.299 121.299 121.673 -0.374 RESID 63 (L): HA 4.177 4.177 4.588 -0.411 RESID 63 (L): C 178.356 178.356 178.055 0.301 RESID 63 (L): CA 56.878 56.878 55.198 1.680 RESID 63 (L): CB 41.238 41.238 40.172 1.066 RESID 63 (L): H 8.045 8.045 7.879 0.166 RESID 64 (A): N 122.741 122.741 123.671 -0.930 RESID 64 (A): HA 4.062 4.062 3.980 0.082 RESID 64 (A): C 180.556 180.556 179.296 1.260 RESID 64 (A): CA 54.615 54.615 55.398 -0.782 RESID 64 (A): CB 18.000 18.000 17.905 0.095 RESID 64 (A): H 7.859 7.859 8.019 -0.160 RESID 65 (L): N 120.287 120.287 115.032 5.255 RESID 65 (L): HA 4.062 4.062 4.330 -0.268 RESID 65 (L): C 178.191 178.191 178.434 -0.243 RESID 65 (L): CA 58.019 58.019 56.912 1.107 RESID 65 (L): CB 41.238 41.238 41.925 -0.687 RESID 65 (L): H 8.022 8.022 7.690 0.332 RESID 66 (L): N 118.738 118.738 120.147 -1.409 RESID 66 (L): HA 3.858 3.858 4.186 -0.328 RESID 66 (L): C 178.631 178.631 178.824 -0.193 RESID 66 (L): CA 58.346 58.346 56.688 1.659 RESID 66 (L): CB 41.238 41.238 40.880 0.357 RESID 66 (L): H 8.101 8.101 7.829 0.272 RESID 67 (K): N 117.842 117.842 117.576 0.266 RESID 67 (K): HA 3.982 3.982 4.108 -0.126 RESID 67 (K): C 179.263 179.263 178.803 0.460 RESID 67 (K): CA 59.797 59.797 58.848 0.949 RESID 67 (K): CB 32.207 32.207 31.944 0.264 RESID 67 (K): H 8.010 8.010 8.279 -0.269 RESID 68 (Q): N 118.875 118.875 117.977 0.898 RESID 68 (Q): HA 4.056 4.056 4.272 -0.216 RESID 68 (Q): C 179.071 179.071 177.784 1.287 RESID 68 (Q): CA 59.073 59.073 58.134 0.939 RESID 68 (Q): CB 28.611 28.611 28.736 -0.125 RESID 68 (Q): H 7.809 7.809 7.485 0.324 RESID 69 (I): N 120.377 120.377 121.717 -1.340 RESID 69 (I): HA 3.530 3.530 3.965 -0.435 RESID 69 (I): C 177.421 177.421 178.099 -0.678 RESID 69 (I): CA 65.878 65.878 65.038 0.840 RESID 69 (I): CB 37.584 37.584 37.785 -0.201 RESID 69 (I): H 8.481 8.481 7.643 0.838 RESID 70 (K): N 117.873 117.873 118.696 -0.823 RESID 70 (K): HA 3.960 3.960 4.214 -0.254 RESID 70 (K): C 178.053 178.053 178.243 -0.190 RESID 70 (K): CA 57.088 57.088 58.020 -0.932 RESID 70 (K): CB 31.212 31.212 32.125 -0.913 RESID 70 (K): H 8.220 8.220 7.608 0.612 RESID 71 (Q): N 116.315 116.315 116.816 -0.501 RESID 71 (Q): HA 3.992 3.992 4.235 -0.243 RESID 71 (Q): C 177.366 177.366 177.419 -0.053 RESID 71 (Q): CA 58.190 58.190 57.715 0.475 RESID 71 (Q): CB 28.665 28.665 28.891 -0.226 RESID 71 (Q): H 7.601 7.601 7.324 0.277 RESID 72 (R): N 116.530 116.530 118.453 -1.923 RESID 72 (R): HA 4.030 4.030 4.285 -0.255 RESID 72 (R): C 175.826 175.826 176.522 -0.696 RESID 72 (R): CA 57.222 57.222 56.710 0.512 RESID 72 (R): CB 31.802 31.802 32.126 -0.324 RESID 72 (R): H 7.301 7.301 8.047 -0.746 RESID 73 (H): N 116.755 116.755 117.856 -1.101 RESID 73 (H): HA 4.960 4.960 5.021 -0.061 RESID 73 (H): CA 53.218 53.218 53.631 -0.413 RESID 73 (H): CB 30.562 30.562 30.086 0.476 RESID 73 (H): H 8.331 8.331 7.967 0.364 RESID 74 (P): HA 4.499 4.499 4.364 0.135 RESID 74 (P): C 178.466 178.466 177.576 0.890 RESID 74 (P): CA 65.113 65.113 65.169 -0.056 RESID 74 (P): CB 32.095 32.095 32.206 -0.111 RESID 75 (M): N 114.814 114.814 113.327 1.487 RESID 75 (M): HA 4.567 4.567 4.467 0.100 RESID 75 (M): C 176.046 176.046 175.902 0.144 RESID 75 (M): CA 54.266 54.266 55.752 -1.486 RESID 75 (M): CB 31.288 31.288 31.988 -0.700 RESID 75 (M): H 8.623 8.623 7.728 0.895 RESID 76 (L): N 125.533 125.533 123.549 1.984 RESID 76 (L): HA 4.305 4.305 4.726 -0.421 RESID 76 (L): CA 53.112 53.112 51.291 1.821 RESID 76 (L): CB 43.685 43.685 44.274 -0.589 RESID 76 (L): H 7.337 7.337 7.116 0.221 RESID 77 (P): HA 4.446 4.446 4.596 -0.150 RESID 77 (P): C 174.974 174.974 175.621 -0.647 RESID 77 (P): CA 62.827 62.827 62.624 0.202 RESID 77 (P): CB 31.722 31.722 32.519 -0.797 RESID 78 (V): N 123.779 123.779 119.109 4.670 RESID 78 (V): HA 5.024 5.024 4.941 0.083 RESID 78 (V): C 175.441 175.441 175.162 0.279 RESID 78 (V): CA 60.193 60.193 60.448 -0.255 RESID 78 (V): CB 34.294 34.294 36.472 -2.178 RESID 78 (V): H 8.317 8.317 8.037 0.280 RESID 79 (I): N 128.334 128.334 120.457 7.877 RESID 79 (I): HA 4.481 4.481 4.789 -0.308 RESID 79 (I): C 174.479 174.479 174.895 -0.416 RESID 79 (I): CA 59.522 59.522 60.006 -0.484 RESID 79 (I): CB 39.963 39.963 41.759 -1.796 RESID 79 (I): H 9.292 9.292 8.017 1.275 RESID 80 (I): N 127.023 127.023 126.550 0.473 RESID 80 (I): HA 4.859 4.859 4.146 0.713 RESID 80 (I): C 175.029 175.029 174.909 0.120 RESID 80 (I): CA 58.157 58.157 60.513 -2.356 RESID 80 (I): CB 37.944 37.944 38.629 -0.685 RESID 80 (I): H 7.938 7.938 8.818 -0.880 RESID 81 (M): N 127.255 127.255 126.470 0.785 RESID 81 (M): HA 5.521 5.521 5.460 0.061 RESID 81 (M): C 174.534 174.534 175.546 -1.012 RESID 81 (M): CA 53.513 53.513 55.089 -1.576 RESID 81 (M): CB 35.483 35.483 35.883 -0.399 RESID 81 (M): H 8.801 8.801 8.360 0.441 RESID 82 (T): N 112.857 112.857 117.702 -4.845 RESID 82 (T): HA 4.914 4.914 4.450 0.464 RESID 82 (T): C 172.581 172.581 174.342 -1.761 RESID 82 (T): CA 59.561 59.561 64.435 -4.874 RESID 82 (T): CB 69.989 69.989 69.428 0.561 RESID 82 (T): H 7.623 7.623 8.480 -0.857 RESID 83 (A): N 129.541 129.541 124.308 5.233 RESID 83 (A): HA 4.708 4.708 3.959 0.749 RESID 83 (A): CA 52.538 52.538 54.182 -1.644 RESID 83 (A): CB 19.147 19.147 17.104 2.043 RESID 83 (A): H 9.149 9.149 8.297 0.852 RESID 84 (H): HA 4.272 4.272 4.570 -0.298 RESID 84 (H): CA 59.700 59.700 55.019 4.681 RESID 84 (H): CB 30.018 30.018 30.333 -0.315 RESID 85 (S): N 112.633 112.633 118.305 -5.672 RESID 85 (S): HA 4.198 4.198 4.132 0.066 RESID 85 (S): C 174.506 174.506 173.378 1.128 RESID 85 (S): CA 59.823 59.823 59.110 0.713 RESID 85 (S): CB 62.693 62.693 62.347 0.346 RESID 85 (S): H 8.224 8.224 8.791 -0.567 RESID 86 (D): N 120.886 120.886 118.982 1.904 RESID 86 (D): HA 4.936 4.936 4.427 0.509 RESID 86 (D): C 175.881 175.881 177.189 -1.308 RESID 86 (D): CA 53.934 53.934 55.384 -1.450 RESID 86 (D): CB 42.003 42.003 40.710 1.293 RESID 86 (D): H 7.608 7.608 8.300 -0.692 RESID 87 (L): N 121.913 121.913 121.744 0.169 RESID 87 (L): HA 3.919 3.919 3.633 0.286 RESID 87 (L): C 177.586 177.586 178.348 -0.762 RESID 87 (L): CA 57.837 57.837 58.530 -0.693 RESID 87 (L): CB 42.315 42.315 41.605 0.710 RESID 87 (L): H 7.498 7.498 8.017 -0.519 RESID 88 (D): N 117.621 117.621 118.217 -0.596 RESID 88 (D): HA 4.272 4.272 4.204 0.068 RESID 88 (D): C 178.246 178.246 177.843 0.403 RESID 88 (D): CA 56.810 56.810 57.989 -1.179 RESID 88 (D): CB 40.134 40.134 40.350 -0.216 RESID 88 (D): H 8.322 8.322 8.718 -0.396 RESID 89 (A): N 122.874 122.874 120.856 2.018 RESID 89 (A): HA 4.094 4.094 4.424 -0.330 RESID 89 (A): C 179.346 179.346 179.307 0.039 RESID 89 (A): CA 54.153 54.153 54.311 -0.158 RESID 89 (A): CB 18.261 18.261 18.771 -0.510 RESID 89 (A): H 7.838 7.838 7.706 0.132 RESID 90 (A): N 121.673 121.673 122.474 -0.801 RESID 90 (A): HA 3.933 3.933 4.061 -0.128 RESID 90 (A): C 178.686 178.686 180.371 -1.685 RESID 90 (A): CA 54.663 54.663 55.173 -0.510 RESID 90 (A): CB 18.382 18.382 18.106 0.276 RESID 90 (A): H 7.896 7.896 8.488 -0.592 RESID 91 (V): N 117.749 117.749 117.879 -0.130 RESID 91 (V): HA 3.612 3.612 3.967 -0.355 RESID 91 (V): C 178.411 178.411 177.402 1.009 RESID 91 (V): CA 65.181 65.181 66.814 -1.633 RESID 91 (V): CB 31.637 31.637 31.340 0.297 RESID 91 (V): H 8.098 8.098 8.597 -0.499 RESID 92 (S): N 114.942 114.942 113.760 1.182 RESID 92 (S): HA 4.231 4.231 4.480 -0.249 RESID 92 (S): C 175.826 175.826 175.736 0.090 RESID 92 (S): CA 60.649 60.649 59.644 1.005 RESID 92 (S): CB 63.063 63.063 64.159 -1.096 RESID 92 (S): H 7.825 7.825 7.859 -0.034 RESID 93 (A): N 122.580 122.580 123.191 -0.611 RESID 93 (A): HA 4.057 4.057 4.217 -0.160 RESID 93 (A): C 178.906 178.906 179.392 -0.486 RESID 93 (A): CA 54.317 54.317 54.626 -0.309 RESID 93 (A): CB 18.297 18.297 18.743 -0.446 RESID 93 (A): H 7.861 7.861 8.370 -0.509 RESID 94 (Y): N 118.447 118.447 120.741 -2.294 RESID 94 (Y): HA 4.492 4.492 4.270 0.222 RESID 94 (Y): C 177.393 177.393 177.542 -0.149 RESID 94 (Y): CA 59.251 59.251 60.090 -0.839 RESID 94 (Y): CB 38.434 38.434 38.407 0.027 RESID 94 (Y): H 8.150 8.150 7.935 0.215 RESID 95 (Q): N 119.787 119.787 115.823 3.964 RESID 95 (Q): HA 4.043 4.043 4.062 -0.019 RESID 95 (Q): C 176.981 176.981 176.501 0.480 RESID 95 (Q): CA 57.466 57.466 56.967 0.499 RESID 95 (Q): CB 28.089 28.089 27.802 0.287 RESID 95 (Q): H 8.271 8.271 7.932 0.339 RESID 96 (Q): N 117.878 117.878 118.765 -0.887 RESID 96 (Q): HA 4.345 4.345 4.260 0.085 RESID 96 (Q): C 175.854 175.854 176.074 -0.220 RESID 96 (Q): CA 56.171 56.171 56.055 0.116 RESID 96 (Q): CB 28.475 28.475 28.174 0.301 RESID 96 (Q): H 7.944 7.944 7.806 0.138 RESID 97 (G): N 106.670 106.670 106.022 0.648 RESID 97 (G): C 174.231 174.231 172.897 1.334 RESID 97 (G): CA 45.486 45.486 44.812 0.674 RESID 97 (G): H 7.949 7.949 8.180 -0.231 RESID 98 (A): N 122.898 122.898 121.574 1.324 RESID 98 (A): HA 4.375 4.375 4.499 -0.124 RESID 98 (A): C 175.991 175.991 175.441 0.550 RESID 98 (A): CA 52.168 52.168 49.951 2.217 RESID 98 (A): CB 18.969 18.969 20.322 -1.353 RESID 98 (A): H 7.808 7.808 7.164 0.644 RESID 99 (F): N 123.484 123.484 120.598 2.886 RESID 99 (F): HA 4.350 4.350 4.382 -0.032 RESID 99 (F): CA 59.456 59.456 57.893 1.563 RESID 99 (F): CB 40.440 40.440 41.025 -0.585 RESID 99 (F): H 7.704 7.704 8.413 -0.709 RESID 100 (D): HA 4.504 4.504 3.855 0.649 RESID 100 (D): CA 52.482 52.482 54.477 -1.995 RESID 100 (D): CB 44.200 44.200 40.229 3.971 RESID 101 (Y): N 118.148 118.148 119.880 -1.732 RESID 101 (Y): HA 5.448 5.448 4.459 0.989 RESID 101 (Y): C 173.159 173.159 174.717 -1.558 RESID 101 (Y): CA 55.987 55.987 56.610 -0.623 RESID 101 (Y): CB 41.898 41.898 39.025 2.873 RESID 101 (Y): H 9.546 9.546 7.405 2.141 RESID 102 (L): N 124.100 124.100 119.932 4.168 RESID 102 (L): HA 4.720 4.720 5.102 -0.382 RESID 102 (L): CA 50.499 50.499 51.652 -1.153 RESID 102 (L): CB 45.061 45.061 45.426 -0.365 RESID 102 (L): H 8.901 8.901 8.734 0.167 RESID 103 (P): HA 4.893 4.893 4.552 0.341 RESID 103 (P): C 175.524 175.524 175.533 -0.009 RESID 103 (P): CA 61.885 61.885 62.360 -0.475 RESID 103 (P): CB 31.807 31.807 32.351 -0.544 RESID 104 (K): N 118.848 118.848 121.480 -2.632 RESID 104 (K): HA 4.513 4.513 4.893 -0.380 RESID 104 (K): CA 53.218 53.218 53.384 -0.166 RESID 104 (K): CB 34.744 34.744 34.263 0.481 RESID 104 (K): H 8.279 8.279 8.239 0.040 RESID 105 (P): HA 4.299 4.299 4.375 -0.076 RESID 105 (P): C 175.001 175.001 175.565 -0.564 RESID 105 (P): CA 62.394 62.394 62.710 -0.316 RESID 105 (P): CB 34.095 34.095 32.173 1.921 RESID 106 (F): N 116.607 116.607 115.055 1.552 RESID 106 (F): HA 5.170 5.170 4.728 0.442 RESID 106 (F): C 175.221 175.221 174.188 1.033 RESID 106 (F): CA 53.435 53.435 56.087 -2.652 RESID 106 (F): CB 40.400 40.400 40.118 0.282 RESID 106 (F): H 7.457 7.457 7.423 0.034 RESID 107 (D): N 122.214 122.214 122.287 -0.073 RESID 107 (D): HA 4.832 4.832 4.951 -0.119 RESID 107 (D): C 177.778 177.778 177.150 0.628 RESID 107 (D): CA 53.242 53.242 53.938 -0.696 RESID 107 (D): CB 42.597 42.597 41.258 1.339 RESID 107 (D): H 9.022 9.022 8.584 0.438 RESID 108 (I): N 127.706 127.706 125.265 2.441 RESID 108 (I): HA 3.965 3.965 3.771 0.194 RESID 108 (I): C 176.046 176.046 177.180 -1.134 RESID 108 (I): CA 62.989 62.989 65.398 -2.409 RESID 108 (I): CB 37.754 37.754 38.086 -0.332 RESID 108 (I): H 8.860 8.860 8.758 0.102 RESID 109 (D): N 120.058 120.058 118.640 1.418 RESID 109 (D): HA 4.388 4.388 4.358 0.030 RESID 109 (D): C 179.786 179.786 179.281 0.505 RESID 109 (D): CA 57.494 57.494 57.498 -0.004 RESID 109 (D): CB 40.054 40.054 39.883 0.171 RESID 109 (D): H 8.079 8.079 8.705 -0.626 RESID 110 (E): N 121.559 121.559 119.026 2.533 RESID 110 (E): HA 4.068 4.068 4.233 -0.165 RESID 110 (E): C 179.043 179.043 178.545 0.498 RESID 110 (E): CA 58.826 58.826 58.343 0.484 RESID 110 (E): CB 29.343 29.343 30.061 -0.717 RESID 110 (E): H 8.012 8.012 8.024 -0.012 RESID 111 (A): N 122.267 122.267 123.823 -1.556 RESID 111 (A): HA 3.754 3.754 4.006 -0.252 RESID 111 (A): C 178.493 178.493 179.615 -1.122 RESID 111 (A): CA 55.172 55.172 55.347 -0.175 RESID 111 (A): CB 18.382 18.382 18.167 0.215 RESID 111 (A): H 7.897 7.897 8.090 -0.193 RESID 112 (V): N 116.527 116.527 117.579 -1.052 RESID 112 (V): HA 3.167 3.167 3.601 -0.434 RESID 112 (V): C 177.201 177.201 178.011 -0.810 RESID 112 (V): CA 67.145 67.145 66.671 0.474 RESID 112 (V): CB 31.552 31.552 31.038 0.514 RESID 112 (V): H 8.018 8.018 8.492 -0.474 RESID 113 (A): N 119.895 119.895 121.058 -1.163 RESID 113 (A): HA 4.138 4.138 4.224 -0.086 RESID 113 (A): CA 54.832 54.832 54.350 0.482 RESID 113 (A): CB 17.872 17.872 18.572 -0.700 RESID 113 (A): H 7.673 7.673 7.429 0.244 RESID 114 (L): N 120.650 120.650 120.740 -0.090 RESID 114 (L): HA 4.083 4.083 4.083 -0.000 RESID 114 (L): C 178.466 178.466 178.626 -0.160 RESID 114 (L): CA 58.020 58.020 57.821 0.200 RESID 114 (L): CB 41.833 41.833 42.053 -0.220 RESID 114 (L): H 7.840 7.840 7.734 0.106 RESID 115 (V): N 119.480 119.480 118.398 1.082 RESID 115 (V): HA 3.212 3.212 3.462 -0.250 RESID 115 (V): C 177.448 177.448 177.083 0.365 RESID 115 (V): CA 67.201 67.201 66.220 0.981 RESID 115 (V): CB 30.672 30.672 31.906 -1.234 RESID 115 (V): H 7.824 7.824 8.040 -0.216 RESID 116 (E): N 117.473 117.473 118.455 -0.982 RESID 116 (E): HA 3.789 3.789 3.981 -0.192 RESID 116 (E): C 179.566 179.566 178.680 0.886 RESID 116 (E): CA 59.930 59.930 59.303 0.627 RESID 116 (E): CB 29.096 29.096 29.283 -0.187 RESID 116 (E): H 8.465 8.465 7.786 0.679 RESID 117 (R): N 120.128 120.128 119.104 1.024 RESID 117 (R): HA 4.064 4.064 4.106 -0.042 RESID 117 (R): C 178.438 178.438 177.610 0.828 RESID 117 (R): CA 59.278 59.278 58.613 0.665 RESID 117 (R): CB 30.277 30.277 30.069 0.208 RESID 117 (R): H 8.012 8.012 7.461 0.551 RESID 118 (A): N 122.270 122.270 121.006 1.264 RESID 118 (A): HA 3.456 3.456 3.872 -0.416 RESID 118 (A): C 178.741 178.741 178.493 0.248 RESID 118 (A): CA 54.578 54.578 53.960 0.618 RESID 118 (A): CB 18.158 18.158 18.796 -0.637 RESID 118 (A): H 7.958 7.958 7.351 0.607 RESID 119 (I): N 115.269 115.269 117.729 -2.460 RESID 119 (I): HA 3.728 3.728 4.018 -0.290 RESID 119 (I): C 177.366 177.366 178.027 -0.661 RESID 119 (I): CA 63.669 63.669 64.531 -0.862 RESID 119 (I): CB 37.798 37.798 38.684 -0.886 RESID 119 (I): H 7.753 7.753 7.580 0.173 RESID 120 (S): N 115.135 115.135 114.948 0.187 RESID 120 (S): HA 4.275 4.275 4.016 0.259 RESID 120 (S): C 175.084 175.084 175.555 -0.471 RESID 120 (S): CA 59.816 59.816 61.018 -1.202 RESID 120 (S): CB 63.380 63.380 63.021 0.359 RESID 120 (S): H 7.816 7.816 8.199 -0.383 RESID 121 (H): N 119.908 119.908 117.634 2.274 RESID 121 (H): HA 4.422 4.422 4.122 0.300 RESID 121 (H): C 175.029 175.029 176.173 -1.144 RESID 121 (H): CA 57.236 57.236 58.637 -1.401 RESID 121 (H): CB 29.428 29.428 29.553 -0.125 RESID 121 (H): H 7.910 7.910 7.727 0.183 RESID 122 (Y): N 118.880 118.880 116.457 2.423 RESID 122 (Y): HA 4.426 4.426 4.649 -0.223 RESID 122 (Y): C 175.276 175.276 177.501 -2.225 RESID 122 (Y): CA 58.449 58.449 59.399 -0.950 RESID 122 (Y): CB 38.604 38.604 39.449 -0.845 RESID 122 (Y): H 7.766 7.766 7.721 0.045 RESID 123 (Q): N 121.479 121.479 118.373 3.106 RESID 123 (Q): HA 4.270 4.270 4.467 -0.197 RESID 123 (Q): C 174.534 174.534 176.129 -1.595 RESID 123 (Q): CA 55.512 55.512 55.007 0.505 RESID 123 (Q): CB 29.768 29.768 27.488 2.280 RESID 123 (Q): H 7.878 7.878 7.878 -0.000 N HA C CA CB H RESID 3 (R): 1.802 0.110 -0.346 -0.369 0.847 0.921 RESID 4 (G): -1.097 ----- -2.239 0.777 ----- 0.335 RESID 5 (I): -3.706 0.647 0.551 -1.013 0.282 1.589 RESID 6 (V): 1.689 -0.136 -1.296 -1.232 1.763 1.111 RESID 7 (W): -1.268 1.178 -0.343 -1.467 0.973 0.034 RESID 8 (V): 3.637 0.633 0.070 -0.743 -0.274 -0.790 RESID 9 (V): 2.580 0.397 -0.214 -1.112 -2.269 0.680 RESID 10 (D): -1.519 -0.482 0.544 1.414 0.570 -0.250 RESID 11 (D): 9.238 -0.385 0.958 1.815 -0.998 0.481 RESID 12 (D): 3.097 -0.316 0.475 -0.161 -2.444 1.425 RESID 13 (S): 6.004 -0.531 0.117 0.303 -0.613 0.134 RESID 14 (S): 0.602 -0.056 -0.121 0.469 -0.440 0.047 RESID 15 (I): 1.819 0.065 -0.248 -2.381 -0.688 -1.179 RESID 16 (R): -1.223 -0.465 -0.258 2.440 0.349 -0.116 RESID 17 (W): -6.502 -0.068 ----- 0.361 -0.573 0.499 RESID 18 (V): -0.265 0.742 2.192 -0.091 0.901 -0.611 RESID 19 (L): 1.155 -0.203 -0.961 0.974 -0.309 0.478 RESID 20 (E): -0.585 0.052 -0.007 0.661 -0.681 0.513 RESID 21 (R): -1.404 0.029 1.474 -0.429 0.611 -0.623 RESID 22 (A): 0.285 0.093 1.137 0.132 0.546 0.615 RESID 23 (L): -0.978 0.040 -0.410 0.296 -2.114 1.365 RESID 24 (A): 2.717 0.587 4.579 0.463 -0.938 -0.146 RESID 25 (G): 1.443 ----- 0.132 1.468 ----- 0.163 RESID 26 (A): -1.133 -0.122 -1.130 0.604 -1.397 -0.082 RESID 27 (G): -1.131 ----- 0.853 0.417 ----- -0.867 RESID 28 (L): 1.857 -0.150 -0.498 0.476 -2.340 0.544 RESID 29 (T): 1.196 0.057 -0.963 -1.326 -0.186 0.070 RESID 30 (C): 8.113 0.539 -0.228 -0.067 -0.099 0.452 RESID 31 (T): 2.776 0.027 -0.940 0.147 0.652 0.179 RESID 32 (T): -1.218 0.009 -0.940 -0.996 1.011 0.056 RESID 33 (F): -8.551 -0.152 -1.246 -0.151 1.216 0.021 RESID 34 (E): 1.617 -0.411 0.360 1.006 0.623 0.322 RESID 35 (N): -7.543 -0.177 -1.022 -1.290 0.764 -0.209 RESID 36 (G): -6.487 ----- -0.669 -0.318 ----- -0.178 RESID 37 (N): 1.751 -0.107 1.724 0.831 -0.673 -0.316 RESID 38 (E): 1.053 -0.201 1.638 0.847 0.466 0.028 RESID 39 (V): 0.333 -0.383 -0.796 -0.496 -0.889 -0.787 RESID 40 (L): -1.731 -0.079 1.488 -0.136 -0.412 -0.129 RESID 41 (A): 0.230 -0.034 1.985 0.424 -0.218 -0.283 RESID 42 (A): 1.416 0.010 -0.125 0.532 1.041 0.377 RESID 43 (L): 0.068 1.235 -1.611 -1.863 1.485 0.209 RESID 44 (A): 0.771 0.024 0.215 0.462 0.166 -0.526 RESID 45 (S): -6.114 0.382 -3.030 -2.291 1.513 -0.411 RESID 46 (K): 6.506 -0.005 -3.075 -0.875 1.567 0.264 RESID 47 (T): -3.825 0.330 ----- -4.242 2.473 -0.165 RESID 48 (P): ----- -0.066 -2.075 -1.432 -1.210 ----- RESID 49 (D): -2.892 -0.242 0.116 1.337 -0.381 0.548 RESID 50 (V): -4.264 -0.298 -1.393 -1.337 -0.283 0.044 RESID 51 (L): 1.907 -0.023 -1.953 0.209 -0.084 -0.004 RESID 52 (L): 7.391 0.617 -0.664 -0.061 1.926 1.107 RESID 53 (S): -2.570 1.378 0.991 -4.045 2.414 0.557 RESID 54 (D): 2.297 0.411 1.140 1.562 -0.454 -0.200 RESID 55 (I): -4.832 0.090 -0.030 -0.102 1.997 0.518 RESID 56 (R): -0.730 0.005 0.717 -0.778 -1.401 0.013 RESID 57 (M): 5.737 -0.337 ----- 0.365 -2.107 0.253 RESID 58 (P): ----- 0.001 0.352 -0.796 0.243 ----- RESID 59 (G): 2.713 ----- -1.817 -0.532 ----- 0.415 RESID 60 (M): -1.726 0.031 -2.489 -0.163 1.819 -0.046 RESID 61 (D): 2.380 0.452 0.163 -3.945 1.153 0.293 RESID 62 (G): 5.116 ----- 0.568 1.442 ----- 0.237 RESID 63 (L): -0.374 -0.411 0.301 1.680 1.066 0.166 RESID 64 (A): -0.930 0.082 1.260 -0.782 0.095 -0.160 RESID 65 (L): 5.255 -0.268 -0.243 1.107 -0.687 0.332 RESID 66 (L): -1.409 -0.328 -0.193 1.659 0.357 0.272 RESID 67 (K): 0.266 -0.126 0.460 0.949 0.264 -0.269 RESID 68 (Q): 0.898 -0.216 1.287 0.939 -0.125 0.324 RESID 69 (I): -1.340 -0.435 -0.678 0.840 -0.201 0.838 RESID 70 (K): -0.823 -0.254 -0.190 -0.932 -0.913 0.612 RESID 71 (Q): -0.501 -0.243 -0.053 0.475 -0.226 0.277 RESID 72 (R): -1.923 -0.255 -0.696 0.512 -0.324 -0.746 RESID 73 (H): -1.101 -0.061 ----- -0.413 0.476 0.364 RESID 74 (P): ----- 0.135 0.890 -0.056 -0.111 ----- RESID 75 (M): 1.487 0.100 0.144 -1.486 -0.700 0.895 RESID 76 (L): 1.984 -0.421 ----- 1.821 -0.589 0.221 RESID 77 (P): ----- -0.150 -0.647 0.202 -0.797 ----- RESID 78 (V): 4.670 0.083 0.279 -0.255 -2.178 0.280 RESID 79 (I): 7.877 -0.308 -0.416 -0.484 -1.796 1.275 RESID 80 (I): 0.473 0.713 0.120 -2.356 -0.685 -0.880 RESID 81 (M): 0.785 0.061 -1.012 -1.576 -0.399 0.441 RESID 82 (T): -4.845 0.464 -1.761 -4.874 0.561 -0.857 RESID 83 (A): 5.233 0.749 ----- -1.644 2.043 0.852 RESID 84 (H): ----- -0.298 ----- 4.681 -0.315 ----- RESID 85 (S): -5.672 0.066 1.128 0.713 0.346 -0.567 RESID 86 (D): 1.904 0.509 -1.308 -1.450 1.293 -0.692 RESID 87 (L): 0.169 0.286 -0.762 -0.693 0.710 -0.519 RESID 88 (D): -0.596 0.068 0.403 -1.179 -0.216 -0.396 RESID 89 (A): 2.018 -0.330 0.039 -0.158 -0.510 0.132 RESID 90 (A): -0.801 -0.128 -1.685 -0.510 0.276 -0.592 RESID 91 (V): -0.130 -0.355 1.009 -1.633 0.297 -0.499 RESID 92 (S): 1.182 -0.249 0.090 1.005 -1.096 -0.034 RESID 93 (A): -0.611 -0.160 -0.486 -0.309 -0.446 -0.509 RESID 94 (Y): -2.294 0.222 -0.149 -0.839 0.027 0.215 RESID 95 (Q): 3.964 -0.019 0.480 0.499 0.287 0.339 RESID 96 (Q): -0.887 0.085 -0.220 0.116 0.301 0.138 RESID 97 (G): 0.648 ----- 1.334 0.674 ----- -0.231 RESID 98 (A): 1.324 -0.124 0.550 2.217 -1.353 0.644 RESID 99 (F): 2.886 -0.032 ----- 1.563 -0.585 -0.709 RESID 100 (D): ----- 0.649 ----- -1.995 3.971 ----- RESID 101 (Y): -1.732 0.989 -1.558 -0.623 2.873 2.141 RESID 102 (L): 4.168 -0.382 ----- -1.153 -0.365 0.167 RESID 103 (P): ----- 0.341 -0.009 -0.475 -0.544 ----- RESID 104 (K): -2.632 -0.380 ----- -0.166 0.481 0.040 RESID 105 (P): ----- -0.076 -0.564 -0.316 1.921 ----- RESID 106 (F): 1.552 0.442 1.033 -2.652 0.282 0.034 RESID 107 (D): -0.073 -0.119 0.628 -0.696 1.339 0.438 RESID 108 (I): 2.441 0.194 -1.134 -2.409 -0.332 0.102 RESID 109 (D): 1.418 0.030 0.505 -0.004 0.171 -0.626 RESID 110 (E): 2.533 -0.165 0.498 0.484 -0.717 -0.012 RESID 111 (A): -1.556 -0.252 -1.122 -0.175 0.215 -0.193 RESID 112 (V): -1.052 -0.434 -0.810 0.474 0.514 -0.474 RESID 113 (A): -1.163 -0.086 ----- 0.482 -0.700 0.244 RESID 114 (L): -0.090 -0.000 -0.160 0.200 -0.220 0.106 RESID 115 (V): 1.082 -0.250 0.365 0.981 -1.234 -0.216 RESID 116 (E): -0.982 -0.192 0.886 0.627 -0.187 0.679 RESID 117 (R): 1.024 -0.042 0.828 0.665 0.208 0.551 RESID 118 (A): 1.264 -0.416 0.248 0.618 -0.637 0.607 RESID 119 (I): -2.460 -0.290 -0.661 -0.862 -0.886 0.173 RESID 120 (S): 0.187 0.259 -0.471 -1.202 0.359 -0.383 RESID 121 (H): 2.274 0.300 -1.144 -1.401 -0.125 0.183 RESID 122 (Y): 2.423 -0.223 -2.225 -0.950 -0.845 0.045 RESID 123 (Q): 3.106 -0.197 -1.595 0.505 2.280 -0.000 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 113 Average Difference: -0.429 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 129 Average Difference: -0.027 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 109 Average Difference: 0.145 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 122 Average Difference: 0.195 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 115 Average Difference: -0.076 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 113 Average Difference: -0.120 +/- 0.557 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 3.948 0.485 RESID 2 (Q): CA 55.564 55.564 56.184 -0.620 RESID 2 (Q): CB 29.600 29.600 26.685 2.915 RESID 3 (R): N 121.252 121.252 117.133 4.119 RESID 3 (R): HA 4.365 4.365 4.223 0.142 RESID 3 (R): C 175.634 175.634 175.673 -0.039 RESID 3 (R): CA 55.991 55.991 56.708 -0.717 RESID 3 (R): CB 31.297 31.297 30.344 0.953 RESID 3 (R): H 8.429 8.429 8.240 0.189 RESID 4 (G): N 107.663 107.663 106.648 1.015 RESID 4 (G): C 171.041 171.041 173.527 -2.486 RESID 4 (G): CA 45.316 45.316 44.340 0.976 RESID 4 (G): H 7.963 7.963 7.643 0.320 RESID 5 (I): N 122.603 122.603 125.351 -2.748 RESID 5 (I): HA 4.699 4.699 4.045 0.654 RESID 5 (I): C 175.359 175.359 175.045 0.314 RESID 5 (I): CA 60.610 60.610 61.727 -1.117 RESID 5 (I): CB 39.576 39.576 39.303 0.273 RESID 5 (I): H 9.610 9.610 8.338 1.272 RESID 6 (V): N 127.905 127.905 124.292 3.613 RESID 6 (V): HA 4.812 4.812 4.964 -0.152 RESID 6 (V): C 174.204 174.204 175.330 -1.126 RESID 6 (V): CA 59.559 59.559 60.545 -0.986 RESID 6 (V): CB 34.526 34.526 34.220 0.306 RESID 6 (V): H 9.090 9.090 7.848 1.242 RESID 7 (W): N 127.467 127.467 126.894 0.573 RESID 7 (W): HA 6.454 6.454 5.328 1.126 RESID 7 (W): C 175.056 175.056 175.068 -0.012 RESID 7 (W): CA 52.878 52.878 54.415 -1.537 RESID 7 (W): CB 33.134 33.134 32.771 0.363 RESID 7 (W): H 8.497 8.497 8.457 0.040 RESID 8 (V): N 122.068 122.068 117.841 4.227 RESID 8 (V): HA 5.086 5.086 4.521 0.565 RESID 8 (V): C 173.874 173.874 174.173 -0.299 RESID 8 (V): CA 60.486 60.486 61.810 -1.324 RESID 8 (V): CB 35.715 35.715 36.301 -0.586 RESID 8 (V): H 8.583 8.583 9.558 -0.975 RESID 9 (V): N 127.733 127.733 124.899 2.834 RESID 9 (V): HA 4.961 4.961 4.572 0.389 RESID 9 (V): C 173.131 173.131 173.733 -0.602 RESID 9 (V): CA 59.675 59.675 61.078 -1.403 RESID 9 (V): CB 32.911 32.911 32.347 0.564 RESID 9 (V): H 9.107 9.107 8.839 0.268 RESID 10 (D): N 124.306 124.306 126.050 -1.744 RESID 10 (D): HA 4.569 4.569 4.931 -0.362 RESID 10 (D): C 175.029 175.029 174.444 0.585 RESID 10 (D): CA 54.747 54.747 52.538 2.209 RESID 10 (D): CB 44.109 44.109 44.210 -0.101 RESID 10 (D): H 7.775 7.775 7.896 -0.121 RESID 11 (D): N 126.714 126.714 118.452 8.262 RESID 11 (D): HA 4.535 4.535 4.980 -0.445 RESID 11 (D): C 175.689 175.689 174.777 0.912 RESID 11 (D): CA 55.718 55.718 53.422 2.296 RESID 11 (D): CB 42.074 42.074 41.949 0.125 RESID 11 (D): H 9.033 9.033 8.468 0.565 RESID 12 (D): N 121.877 121.877 119.229 2.648 RESID 12 (D): HA 4.646 4.646 4.952 -0.306 RESID 12 (D): C 177.036 177.036 176.568 0.468 RESID 12 (D): CA 53.303 53.303 53.051 0.252 RESID 12 (D): CB 41.164 41.164 43.835 -2.671 RESID 12 (D): H 9.570 9.570 7.977 1.593 RESID 13 (S): N 123.799 123.799 117.756 6.043 RESID 13 (S): HA 3.761 3.761 4.374 -0.613 RESID 13 (S): C 176.156 176.156 176.116 0.040 RESID 13 (S): CA 61.186 61.186 61.489 -0.303 RESID 13 (S): CB 62.749 62.749 63.488 -0.739 RESID 13 (S): H 8.850 8.850 8.843 0.007 RESID 14 (S): N 119.123 119.123 119.139 -0.016 RESID 14 (S): HA 4.361 4.361 4.419 -0.058 RESID 14 (S): C 176.404 176.404 176.698 -0.294 RESID 14 (S): CA 61.730 61.730 61.399 0.331 RESID 14 (S): CB 62.548 62.548 62.776 -0.228 RESID 14 (S): H 8.531 8.531 8.652 -0.121 RESID 15 (I): N 123.637 123.637 122.060 1.577 RESID 15 (I): HA 3.945 3.945 3.809 0.136 RESID 15 (I): C 177.861 177.861 178.490 -0.629 RESID 15 (I): CA 61.200 61.200 64.418 -3.218 RESID 15 (I): CB 35.886 35.886 36.549 -0.663 RESID 15 (I): H 7.206 7.206 8.265 -1.059 RESID 16 (R): N 116.694 116.694 119.164 -2.470 RESID 16 (R): HA 3.723 3.723 4.221 -0.498 RESID 16 (R): C 177.448 177.448 178.315 -0.867 RESID 16 (R): CA 61.573 61.573 58.758 2.815 RESID 16 (R): CB 30.447 30.447 29.610 0.837 RESID 16 (R): H 7.562 7.562 7.793 -0.231 RESID 17 (W): N 116.848 116.848 123.094 -6.246 RESID 17 (W): HA 4.471 4.471 4.278 0.193 RESID 17 (W): CA 60.440 60.440 61.116 -0.676 RESID 17 (W): CB 29.292 29.292 29.307 -0.015 RESID 17 (W): H 8.005 8.005 8.295 -0.290 RESID 18 (V): N 116.964 116.964 119.146 -2.182 RESID 18 (V): HA 3.675 3.675 2.684 0.991 RESID 18 (V): C 179.181 179.181 177.655 1.526 RESID 18 (V): CA 65.708 65.708 65.232 0.476 RESID 18 (V): CB 31.637 31.637 31.288 0.349 RESID 18 (V): H 8.110 8.110 8.490 -0.380 RESID 19 (L): N 120.186 120.186 117.370 2.816 RESID 19 (L): HA 4.075 4.075 4.154 -0.079 RESID 19 (L): C 177.778 177.778 178.941 -1.163 RESID 19 (L): CA 57.822 57.822 57.181 0.641 RESID 19 (L): CB 41.781 41.781 41.492 0.289 RESID 19 (L): H 8.073 8.073 7.353 0.720 RESID 20 (E): N 120.193 120.193 120.532 -0.339 RESID 20 (E): HA 3.941 3.941 4.088 -0.147 RESID 20 (E): C 178.603 178.603 178.655 -0.052 RESID 20 (E): CA 60.610 60.610 59.495 1.115 RESID 20 (E): CB 29.088 29.088 30.018 -0.930 RESID 20 (E): H 8.387 8.387 8.178 0.209 RESID 21 (R): N 116.076 116.076 118.437 -2.361 RESID 21 (R): HA 3.893 3.893 3.949 -0.056 RESID 21 (R): C 179.676 179.676 178.397 1.279 RESID 21 (R): CA 58.449 58.449 59.086 -0.637 RESID 21 (R): CB 29.853 29.853 29.223 0.630 RESID 21 (R): H 7.602 7.602 8.180 -0.578 RESID 22 (A): N 122.405 122.405 122.310 0.095 RESID 22 (A): HA 4.097 4.097 4.047 0.050 RESID 22 (A): C 180.501 180.501 179.073 1.428 RESID 22 (A): CA 54.578 54.578 54.606 -0.028 RESID 22 (A): CB 19.232 19.232 18.237 0.995 RESID 22 (A): H 7.992 7.992 7.669 0.323 RESID 23 (L): N 118.026 118.026 117.910 0.116 RESID 23 (L): HA 4.001 4.001 4.250 -0.249 RESID 23 (L): C 178.878 178.878 179.036 -0.158 RESID 23 (L): CA 57.721 57.721 56.485 1.236 RESID 23 (L): CB 39.655 39.655 42.180 -2.525 RESID 23 (L): H 8.825 8.825 7.382 1.443 RESID 24 (A): N 122.159 122.159 123.019 -0.860 RESID 24 (A): HA 4.633 4.633 3.977 0.656 RESID 24 (A): C 183.141 183.141 179.548 3.593 RESID 24 (A): CA 54.747 54.747 54.922 -0.175 RESID 24 (A): CB 17.702 17.702 18.415 -0.713 RESID 24 (A): H 8.125 8.125 8.062 0.063 RESID 25 (G): N 106.891 106.891 103.806 3.085 RESID 25 (G): C 174.286 174.286 174.613 -0.327 RESID 25 (G): CA 46.421 46.421 45.155 1.266 RESID 25 (G): H 7.870 7.870 8.079 -0.209 RESID 26 (A): N 121.819 121.819 123.495 -1.676 RESID 26 (A): HA 4.499 4.499 4.627 -0.128 RESID 26 (A): C 176.953 176.953 177.761 -0.808 RESID 26 (A): CA 51.519 51.519 51.492 0.028 RESID 26 (A): CB 18.722 18.722 19.558 -0.837 RESID 26 (A): H 7.285 7.285 7.414 -0.129 RESID 27 (G): N 106.197 106.197 106.760 -0.563 RESID 27 (G): C 173.956 173.956 173.703 0.253 RESID 27 (G): CA 45.316 45.316 45.187 0.129 RESID 27 (G): H 7.824 7.824 7.785 0.039 RESID 28 (L): N 120.291 120.291 117.970 2.321 RESID 28 (L): HA 4.575 4.575 4.810 -0.235 RESID 28 (L): C 175.881 175.881 176.463 -0.582 RESID 28 (L): CA 53.643 53.643 52.778 0.865 RESID 28 (L): CB 42.485 42.485 44.229 -1.744 RESID 28 (L): H 7.678 7.678 7.629 0.049 RESID 29 (T): N 118.040 118.040 116.770 1.270 RESID 29 (T): HA 4.335 4.335 4.180 0.155 RESID 29 (T): C 173.186 173.186 174.041 -0.855 RESID 29 (T): CA 62.479 62.479 64.493 -2.014 RESID 29 (T): CB 69.465 69.465 69.556 -0.091 RESID 29 (T): H 8.527 8.527 8.522 0.005 RESID 30 (C): N 128.387 128.387 119.048 9.339 RESID 30 (C): HA 5.943 5.943 5.475 0.468 RESID 30 (C): C 173.846 173.846 173.984 -0.138 RESID 30 (C): CA 56.362 56.362 56.304 0.058 RESID 30 (C): CB 29.480 29.480 31.295 -1.815 RESID 30 (C): H 8.968 8.968 8.356 0.612 RESID 31 (T): N 126.481 126.481 122.359 4.122 RESID 31 (T): HA 4.433 4.433 4.416 0.017 RESID 31 (T): C 172.609 172.609 173.539 -0.930 RESID 31 (T): CA 61.951 61.951 61.901 0.050 RESID 31 (T): CB 70.567 70.567 69.916 0.651 RESID 31 (T): H 8.614 8.614 8.567 0.047 RESID 32 (T): N 116.418 116.418 117.545 -1.127 RESID 32 (T): HA 5.330 5.330 4.916 0.414 RESID 32 (T): C 172.306 172.306 173.245 -0.939 RESID 32 (T): CA 59.173 59.173 60.901 -1.728 RESID 32 (T): CB 70.917 70.917 70.095 0.822 RESID 32 (T): H 8.299 8.299 8.089 0.210 RESID 33 (F): N 118.067 118.067 123.634 -5.567 RESID 33 (F): HA 4.643 4.643 4.642 0.001 RESID 33 (F): C 174.341 174.341 175.289 -0.948 RESID 33 (F): CA 56.532 56.532 56.463 0.069 RESID 33 (F): CB 43.309 43.309 42.201 1.108 RESID 33 (F): H 8.890 8.890 8.755 0.135 RESID 34 (E): N 118.499 118.499 116.431 2.068 RESID 34 (E): HA 4.354 4.354 4.753 -0.399 RESID 34 (E): C 175.414 175.414 174.883 0.531 RESID 34 (E): CA 56.692 56.692 55.441 1.251 RESID 34 (E): CB 31.467 31.467 30.628 0.839 RESID 34 (E): H 9.023 9.023 8.713 0.310 RESID 35 (N): N 109.907 109.907 115.960 -6.053 RESID 35 (N): HA 4.781 4.781 4.879 -0.098 RESID 35 (N): C 175.139 175.139 175.992 -0.853 RESID 35 (N): CA 52.146 52.146 53.501 -1.355 RESID 35 (N): CB 41.323 41.323 40.946 0.377 RESID 35 (N): H 7.401 7.401 7.699 -0.298 RESID 36 (G): N 106.739 106.739 111.879 -5.140 RESID 36 (G): C 174.616 174.616 175.562 -0.946 RESID 36 (G): CA 47.016 47.016 46.992 0.024 RESID 36 (G): H 8.877 8.877 9.015 -0.138 RESID 37 (N): N 120.462 120.462 118.463 1.999 RESID 37 (N): HA 4.362 4.362 4.469 -0.107 RESID 37 (N): C 178.686 178.686 177.445 1.241 RESID 37 (N): CA 56.532 56.532 56.149 0.383 RESID 37 (N): CB 37.584 37.584 37.705 -0.121 RESID 37 (N): H 8.366 8.366 8.823 -0.457 RESID 38 (E): N 119.360 119.360 118.666 0.694 RESID 38 (E): HA 4.070 4.070 4.314 -0.244 RESID 38 (E): C 179.263 179.263 177.748 1.515 RESID 38 (E): CA 58.632 58.632 57.593 1.039 RESID 38 (E): CB 30.532 30.532 29.877 0.655 RESID 38 (E): H 7.990 7.990 7.786 0.204 RESID 39 (V): N 119.259 119.259 119.445 -0.186 RESID 39 (V): HA 2.768 2.768 3.105 -0.337 RESID 39 (V): C 176.431 176.431 177.362 -0.931 RESID 39 (V): CA 64.943 64.943 65.069 -0.126 RESID 39 (V): CB 31.075 31.075 31.921 -0.846 RESID 39 (V): H 6.883 6.883 7.079 -0.196 RESID 40 (L): N 119.627 119.627 120.980 -1.353 RESID 40 (L): HA 3.927 3.927 3.975 -0.048 RESID 40 (L): C 179.538 179.538 177.989 1.549 RESID 40 (L): CA 57.940 57.940 58.013 -0.073 RESID 40 (L): CB 41.068 41.068 41.524 -0.456 RESID 40 (L): H 7.692 7.692 8.469 -0.777 RESID 41 (A): N 120.051 120.051 120.129 -0.078 RESID 41 (A): HA 4.140 4.140 4.122 0.018 RESID 41 (A): C 180.528 180.528 179.694 0.834 RESID 41 (A): CA 54.650 54.650 54.590 0.060 RESID 41 (A): CB 17.866 17.866 17.859 0.007 RESID 41 (A): H 7.553 7.553 7.946 -0.393 RESID 42 (A): N 122.731 122.731 122.357 0.374 RESID 42 (A): HA 4.199 4.199 4.168 0.031 RESID 42 (A): C 180.198 180.198 180.162 0.036 RESID 42 (A): CA 55.032 55.032 54.626 0.406 RESID 42 (A): CB 19.399 19.399 18.010 1.389 RESID 42 (A): H 7.604 7.604 7.283 0.321 RESID 43 (L): N 119.131 119.131 117.733 1.398 RESID 43 (L): HA 5.206 5.206 4.147 1.059 RESID 43 (L): C 177.421 177.421 178.147 -0.726 RESID 43 (L): CA 55.545 55.545 57.168 -1.623 RESID 43 (L): CB 42.604 42.604 41.174 1.430 RESID 43 (L): H 8.288 8.288 7.894 0.394 RESID 44 (A): N 119.065 119.065 118.918 0.147 RESID 44 (A): HA 4.229 4.229 4.348 -0.119 RESID 44 (A): C 178.686 178.686 178.066 0.620 RESID 44 (A): CA 54.238 54.238 53.461 0.777 RESID 44 (A): CB 18.516 18.516 18.795 -0.279 RESID 44 (A): H 7.302 7.302 7.765 -0.463 RESID 45 (S): N 108.656 108.656 112.009 -3.353 RESID 45 (S): HA 4.742 4.742 4.664 0.078 RESID 45 (S): C 173.296 173.296 173.884 -0.588 RESID 45 (S): CA 58.656 58.656 58.641 0.015 RESID 45 (S): CB 65.407 65.407 63.981 1.426 RESID 45 (S): H 7.728 7.728 7.657 0.071 RESID 46 (K): N 123.016 123.016 119.683 3.333 RESID 46 (K): HA 4.586 4.586 4.424 0.162 RESID 46 (K): C 172.719 172.719 175.094 -2.375 RESID 46 (K): CA 55.512 55.512 56.918 -1.406 RESID 46 (K): CB 36.225 36.225 34.186 2.039 RESID 46 (K): H 8.101 8.101 7.704 0.397 RESID 47 (T): N 111.780 111.780 115.020 -3.240 RESID 47 (T): HA 4.282 4.282 3.811 0.471 RESID 47 (T): CA 57.806 57.806 61.686 -3.880 RESID 47 (T): CB 70.594 70.594 67.470 3.124 RESID 47 (T): H 7.677 7.677 7.803 -0.126 RESID 48 (P): HA 3.905 3.905 3.867 0.038 RESID 48 (P): C 172.966 172.966 175.973 -3.007 RESID 48 (P): CA 60.865 60.865 62.029 -1.164 RESID 48 (P): CB 30.277 30.277 31.685 -1.408 RESID 49 (D): N 115.035 115.035 118.577 -3.542 RESID 49 (D): HA 4.444 4.444 4.651 -0.207 RESID 49 (D): C 175.634 175.634 174.797 0.837 RESID 49 (D): CA 56.447 56.447 55.462 0.985 RESID 49 (D): CB 42.512 42.512 42.086 0.426 RESID 49 (D): H 8.502 8.502 8.226 0.276 RESID 50 (V): N 112.082 112.082 115.233 -3.151 RESID 50 (V): HA 4.280 4.280 4.640 -0.360 RESID 50 (V): C 171.454 171.454 173.051 -1.597 RESID 50 (V): CA 60.562 60.562 60.953 -0.391 RESID 50 (V): CB 34.636 34.636 33.841 0.795 RESID 50 (V): H 7.173 7.173 7.118 0.055 RESID 51 (L): N 128.247 128.247 124.811 3.436 RESID 51 (L): HA 5.319 5.319 5.227 0.092 RESID 51 (L): C 173.104 173.104 174.525 -1.421 RESID 51 (L): CA 53.218 53.218 53.665 -0.447 RESID 51 (L): CB 46.506 46.506 47.158 -0.652 RESID 51 (L): H 8.059 8.059 8.095 -0.036 RESID 52 (L): N 128.407 128.407 122.609 5.798 RESID 52 (L): HA 5.501 5.501 5.336 0.165 RESID 52 (L): C 175.414 175.414 176.382 -0.968 RESID 52 (L): CA 54.323 54.323 53.793 0.530 RESID 52 (L): CB 44.521 44.521 42.402 2.119 RESID 52 (L): H 9.242 9.242 8.527 0.715 RESID 53 (S): N 114.946 114.946 118.769 -3.823 RESID 53 (S): HA 5.595 5.595 4.459 1.136 RESID 53 (S): C 174.644 174.644 173.609 1.035 RESID 53 (S): CA 55.954 55.954 58.273 -2.319 RESID 53 (S): CB 66.473 66.473 65.093 1.380 RESID 53 (S): H 8.695 8.695 8.141 0.554 RESID 54 (D): N 128.341 128.341 125.501 2.840 RESID 54 (D): HA 5.325 5.325 4.875 0.450 RESID 54 (D): C 176.816 176.816 176.394 0.422 RESID 54 (D): CA 54.493 54.493 53.869 0.624 RESID 54 (D): CB 42.328 42.328 42.578 -0.249 RESID 54 (D): H 7.886 7.886 8.085 -0.199 RESID 55 (I): N 121.229 121.229 117.779 3.450 RESID 55 (I): HA 4.185 4.185 3.772 0.413 RESID 55 (I): C 175.084 175.084 174.508 0.576 RESID 55 (I): CA 61.542 61.542 62.113 -0.571 RESID 55 (I): CB 39.029 39.029 36.135 2.894 RESID 55 (I): H 8.722 8.722 7.857 0.865 RESID 56 (R): N 124.188 124.188 121.916 2.272 RESID 56 (R): HA 4.505 4.505 4.368 0.137 RESID 56 (R): C 175.661 175.661 175.894 -0.233 RESID 56 (R): CA 55.441 55.441 56.225 -0.784 RESID 56 (R): CB 30.362 30.362 32.943 -2.581 RESID 56 (R): H 8.499 8.499 8.540 -0.041 RESID 57 (M): N 122.581 122.581 118.632 3.949 RESID 57 (M): HA 4.821 4.821 4.492 0.329 RESID 57 (M): CA 53.132 53.132 55.122 -1.990 RESID 57 (M): CB 33.445 33.445 31.998 1.447 RESID 57 (M): H 7.956 7.956 8.013 -0.057 RESID 58 (P): HA 4.393 4.393 4.423 -0.030 RESID 58 (P): C 177.806 177.806 178.318 -0.512 RESID 58 (P): CA 63.499 63.499 64.541 -1.042 RESID 58 (P): CB 31.807 31.807 31.939 -0.132 RESID 59 (G): N 111.082 111.082 108.259 2.823 RESID 59 (G): C 173.626 173.626 174.523 -0.897 RESID 59 (G): CA 45.590 45.590 45.310 0.280 RESID 59 (G): H 8.653 8.653 8.318 0.335 RESID 60 (M): N 120.052 120.052 120.250 -0.198 RESID 60 (M): HA 4.525 4.525 4.452 0.073 RESID 60 (M): C 173.956 173.956 176.083 -2.127 RESID 60 (M): CA 55.047 55.047 55.136 -0.089 RESID 60 (M): CB 34.506 34.506 33.114 1.392 RESID 60 (M): H 7.968 7.968 8.075 -0.107 RESID 61 (D): N 121.306 121.306 121.775 -0.469 RESID 61 (D): HA 4.704 4.704 4.561 0.143 RESID 61 (D): C 176.761 176.761 177.331 -0.570 RESID 61 (D): CA 53.729 53.729 55.069 -1.340 RESID 61 (D): CB 41.069 41.069 41.689 -0.620 RESID 61 (D): H 8.379 8.379 8.622 -0.243 RESID 62 (G): N 110.874 110.874 107.193 3.681 RESID 62 (G): C 175.194 175.194 175.455 -0.261 RESID 62 (G): CA 47.101 47.101 45.853 1.248 RESID 62 (G): H 8.707 8.707 8.117 0.590 RESID 63 (L): N 121.299 121.299 121.863 -0.564 RESID 63 (L): HA 4.177 4.177 4.641 -0.464 RESID 63 (L): C 178.356 178.356 178.098 0.258 RESID 63 (L): CA 56.878 56.878 55.649 1.229 RESID 63 (L): CB 41.238 41.238 40.565 0.673 RESID 63 (L): H 8.045 8.045 7.871 0.174 RESID 64 (A): N 122.741 122.741 122.856 -0.115 RESID 64 (A): HA 4.062 4.062 4.109 -0.047 RESID 64 (A): C 180.556 180.556 179.340 1.216 RESID 64 (A): CA 54.615 54.615 55.114 -0.499 RESID 64 (A): CB 18.000 18.000 17.778 0.222 RESID 64 (A): H 7.859 7.859 8.251 -0.392 RESID 65 (L): N 120.287 120.287 115.012 5.275 RESID 65 (L): HA 4.062 4.062 4.421 -0.359 RESID 65 (L): C 178.191 178.191 178.462 -0.271 RESID 65 (L): CA 58.019 58.019 56.816 1.203 RESID 65 (L): CB 41.238 41.238 42.179 -0.941 RESID 65 (L): H 8.022 8.022 7.647 0.375 RESID 66 (L): N 118.738 118.738 120.737 -1.999 RESID 66 (L): HA 3.858 3.858 4.188 -0.330 RESID 66 (L): C 178.631 178.631 178.873 -0.242 RESID 66 (L): CA 58.346 58.346 56.482 1.864 RESID 66 (L): CB 41.238 41.238 40.779 0.459 RESID 66 (L): H 8.101 8.101 7.716 0.385 RESID 67 (K): N 117.842 117.842 117.791 0.051 RESID 67 (K): HA 3.982 3.982 4.116 -0.134 RESID 67 (K): C 179.263 179.263 178.851 0.412 RESID 67 (K): CA 59.797 59.797 59.219 0.578 RESID 67 (K): CB 32.207 32.207 32.260 -0.053 RESID 67 (K): H 8.010 8.010 8.374 -0.364 RESID 68 (Q): N 118.875 118.875 118.299 0.576 RESID 68 (Q): HA 4.056 4.056 4.264 -0.208 RESID 68 (Q): C 179.071 179.071 177.473 1.598 RESID 68 (Q): CA 59.073 59.073 58.281 0.792 RESID 68 (Q): CB 28.611 28.611 28.609 0.002 RESID 68 (Q): H 7.809 7.809 7.514 0.295 RESID 69 (I): N 120.377 120.377 121.867 -1.490 RESID 69 (I): HA 3.530 3.530 3.969 -0.439 RESID 69 (I): C 177.421 177.421 178.326 -0.905 RESID 69 (I): CA 65.878 65.878 64.825 1.053 RESID 69 (I): CB 37.584 37.584 37.746 -0.162 RESID 69 (I): H 8.481 8.481 7.667 0.814 RESID 70 (K): N 117.873 117.873 118.811 -0.938 RESID 70 (K): HA 3.960 3.960 4.103 -0.143 RESID 70 (K): C 178.053 178.053 178.327 -0.274 RESID 70 (K): CA 57.088 57.088 58.955 -1.867 RESID 70 (K): CB 31.212 31.212 32.028 -0.816 RESID 70 (K): H 8.220 8.220 7.708 0.512 RESID 71 (Q): N 116.315 116.315 118.669 -2.354 RESID 71 (Q): HA 3.992 3.992 4.096 -0.104 RESID 71 (Q): C 177.366 177.366 177.783 -0.417 RESID 71 (Q): CA 58.190 58.190 58.319 -0.129 RESID 71 (Q): CB 28.665 28.665 28.911 -0.246 RESID 71 (Q): H 7.601 7.601 7.669 -0.068 RESID 72 (R): N 116.530 116.530 117.089 -0.559 RESID 72 (R): HA 4.030 4.030 4.000 0.030 RESID 72 (R): C 175.826 175.826 176.198 -0.372 RESID 72 (R): CA 57.222 57.222 57.015 0.207 RESID 72 (R): CB 31.802 31.802 30.975 0.827 RESID 72 (R): H 7.301 7.301 8.001 -0.700 RESID 73 (H): N 116.755 116.755 116.537 0.218 RESID 73 (H): HA 4.960 4.960 4.864 0.096 RESID 73 (H): CA 53.218 53.218 53.160 0.058 RESID 73 (H): CB 30.562 30.562 30.295 0.267 RESID 73 (H): H 8.331 8.331 7.643 0.688 RESID 74 (P): HA 4.499 4.499 4.447 0.052 RESID 74 (P): C 178.466 178.466 178.043 0.423 RESID 74 (P): CA 65.113 65.113 65.044 0.068 RESID 74 (P): CB 32.095 32.095 32.277 -0.182 RESID 75 (M): N 114.814 114.814 114.299 0.515 RESID 75 (M): HA 4.567 4.567 4.601 -0.034 RESID 75 (M): C 176.046 176.046 175.728 0.318 RESID 75 (M): CA 54.266 54.266 55.457 -1.191 RESID 75 (M): CB 31.288 31.288 32.237 -0.949 RESID 75 (M): H 8.623 8.623 7.726 0.897 RESID 76 (L): N 125.533 125.533 123.774 1.759 RESID 76 (L): HA 4.305 4.305 4.776 -0.471 RESID 76 (L): CA 53.112 53.112 51.004 2.108 RESID 76 (L): CB 43.685 43.685 44.017 -0.331 RESID 76 (L): H 7.337 7.337 7.233 0.104 RESID 77 (P): HA 4.446 4.446 4.537 -0.091 RESID 77 (P): C 174.974 174.974 175.686 -0.712 RESID 77 (P): CA 62.827 62.827 62.694 0.133 RESID 77 (P): CB 31.722 31.722 32.033 -0.311 RESID 78 (V): N 123.779 123.779 122.367 1.412 RESID 78 (V): HA 5.024 5.024 4.577 0.447 RESID 78 (V): C 175.441 175.441 175.262 0.179 RESID 78 (V): CA 60.193 60.193 60.610 -0.417 RESID 78 (V): CB 34.294 34.294 35.416 -1.122 RESID 78 (V): H 8.317 8.317 8.089 0.228 RESID 79 (I): N 128.334 128.334 120.323 8.011 RESID 79 (I): HA 4.481 4.481 4.830 -0.349 RESID 79 (I): C 174.479 174.479 174.595 -0.116 RESID 79 (I): CA 59.522 59.522 60.056 -0.534 RESID 79 (I): CB 39.963 39.963 42.231 -2.268 RESID 79 (I): H 9.292 9.292 8.815 0.477 RESID 80 (I): N 127.023 127.023 125.361 1.662 RESID 80 (I): HA 4.859 4.859 4.299 0.560 RESID 80 (I): C 175.029 175.029 175.284 -0.255 RESID 80 (I): CA 58.157 58.157 59.760 -1.603 RESID 80 (I): CB 37.944 37.944 39.356 -1.412 RESID 80 (I): H 7.938 7.938 8.853 -0.915 RESID 81 (M): N 127.255 127.255 124.672 2.583 RESID 81 (M): HA 5.521 5.521 5.403 0.118 RESID 81 (M): C 174.534 174.534 175.884 -1.350 RESID 81 (M): CA 53.513 53.513 54.967 -1.454 RESID 81 (M): CB 35.483 35.483 35.777 -0.294 RESID 81 (M): H 8.801 8.801 8.780 0.021 RESID 82 (T): N 112.857 112.857 117.225 -4.368 RESID 82 (T): HA 4.914 4.914 4.433 0.481 RESID 82 (T): C 172.581 172.581 174.393 -1.812 RESID 82 (T): CA 59.561 59.561 64.527 -4.966 RESID 82 (T): CB 69.989 69.989 69.584 0.405 RESID 82 (T): H 7.623 7.623 8.480 -0.857 RESID 83 (A): N 129.541 129.541 123.658 5.883 RESID 83 (A): HA 4.708 4.708 3.942 0.766 RESID 83 (A): CA 52.538 52.538 54.179 -1.641 RESID 83 (A): CB 19.147 19.147 16.901 2.246 RESID 83 (A): H 9.149 9.149 8.260 0.889 RESID 84 (H): HA 4.272 4.272 4.475 -0.203 RESID 84 (H): CA 59.700 59.700 55.223 4.477 RESID 84 (H): CB 30.018 30.018 29.390 0.628 RESID 85 (S): N 112.633 112.633 114.166 -1.533 RESID 85 (S): HA 4.198 4.198 4.061 0.137 RESID 85 (S): C 174.506 174.506 173.434 1.072 RESID 85 (S): CA 59.823 59.823 60.319 -0.496 RESID 85 (S): CB 62.693 62.693 62.362 0.331 RESID 85 (S): H 8.224 8.224 8.604 -0.380 RESID 86 (D): N 120.886 120.886 123.885 -2.999 RESID 86 (D): HA 4.936 4.936 4.399 0.537 RESID 86 (D): C 175.881 175.881 176.541 -0.660 RESID 86 (D): CA 53.934 53.934 55.763 -1.829 RESID 86 (D): CB 42.003 42.003 40.995 1.008 RESID 86 (D): H 7.608 7.608 8.088 -0.480 RESID 87 (L): N 121.913 121.913 121.713 0.200 RESID 87 (L): HA 3.919 3.919 3.781 0.138 RESID 87 (L): C 177.586 177.586 177.774 -0.188 RESID 87 (L): CA 57.837 57.837 58.298 -0.461 RESID 87 (L): CB 42.315 42.315 41.674 0.641 RESID 87 (L): H 7.498 7.498 7.508 -0.010 RESID 88 (D): N 117.621 117.621 117.788 -0.167 RESID 88 (D): HA 4.272 4.272 4.222 0.050 RESID 88 (D): C 178.246 178.246 177.615 0.631 RESID 88 (D): CA 56.810 56.810 57.332 -0.522 RESID 88 (D): CB 40.134 40.134 40.514 -0.380 RESID 88 (D): H 8.322 8.322 8.789 -0.467 RESID 89 (A): N 122.874 122.874 120.552 2.322 RESID 89 (A): HA 4.094 4.094 4.344 -0.250 RESID 89 (A): C 179.346 179.346 179.165 0.181 RESID 89 (A): CA 54.153 54.153 54.265 -0.112 RESID 89 (A): CB 18.261 18.261 18.656 -0.395 RESID 89 (A): H 7.838 7.838 7.125 0.713 RESID 90 (A): N 121.673 121.673 121.495 0.178 RESID 90 (A): HA 3.933 3.933 4.109 -0.176 RESID 90 (A): C 178.686 178.686 179.990 -1.304 RESID 90 (A): CA 54.663 54.663 54.441 0.222 RESID 90 (A): CB 18.382 18.382 18.478 -0.096 RESID 90 (A): H 7.896 7.896 7.574 0.322 RESID 91 (V): N 117.749 117.749 119.502 -1.753 RESID 91 (V): HA 3.612 3.612 3.972 -0.360 RESID 91 (V): C 178.411 178.411 177.349 1.062 RESID 91 (V): CA 65.181 65.181 66.088 -0.907 RESID 91 (V): CB 31.637 31.637 31.758 -0.121 RESID 91 (V): H 8.098 8.098 8.696 -0.598 RESID 92 (S): N 114.942 114.942 113.331 1.611 RESID 92 (S): HA 4.231 4.231 4.450 -0.219 RESID 92 (S): C 175.826 175.826 175.318 0.508 RESID 92 (S): CA 60.649 60.649 59.944 0.705 RESID 92 (S): CB 63.063 63.063 63.788 -0.726 RESID 92 (S): H 7.825 7.825 7.815 0.010 RESID 93 (A): N 122.580 122.580 124.566 -1.986 RESID 93 (A): HA 4.057 4.057 4.183 -0.126 RESID 93 (A): C 178.906 178.906 179.293 -0.387 RESID 93 (A): CA 54.317 54.317 54.571 -0.254 RESID 93 (A): CB 18.297 18.297 18.343 -0.045 RESID 93 (A): H 7.861 7.861 7.965 -0.104 RESID 94 (Y): N 118.447 118.447 120.686 -2.239 RESID 94 (Y): HA 4.492 4.492 4.348 0.144 RESID 94 (Y): C 177.393 177.393 177.571 -0.178 RESID 94 (Y): CA 59.251 59.251 59.767 -0.516 RESID 94 (Y): CB 38.434 38.434 38.199 0.235 RESID 94 (Y): H 8.150 8.150 7.976 0.174 RESID 95 (Q): N 119.787 119.787 115.719 4.068 RESID 95 (Q): HA 4.043 4.043 4.031 0.012 RESID 95 (Q): C 176.981 176.981 176.384 0.597 RESID 95 (Q): CA 57.466 57.466 56.867 0.599 RESID 95 (Q): CB 28.089 28.089 27.945 0.144 RESID 95 (Q): H 8.271 8.271 8.101 0.170 RESID 96 (Q): N 117.878 117.878 117.232 0.646 RESID 96 (Q): HA 4.345 4.345 4.219 0.126 RESID 96 (Q): C 175.854 175.854 176.305 -0.451 RESID 96 (Q): CA 56.171 56.171 56.194 -0.023 RESID 96 (Q): CB 28.475 28.475 28.242 0.233 RESID 96 (Q): H 7.944 7.944 7.675 0.269 RESID 97 (G): N 106.670 106.670 106.008 0.662 RESID 97 (G): C 174.231 174.231 173.048 1.183 RESID 97 (G): CA 45.486 45.486 44.737 0.749 RESID 97 (G): H 7.949 7.949 7.866 0.083 RESID 98 (A): N 122.898 122.898 121.214 1.684 RESID 98 (A): HA 4.375 4.375 4.458 -0.083 RESID 98 (A): C 175.991 175.991 175.589 0.402 RESID 98 (A): CA 52.168 52.168 50.042 2.126 RESID 98 (A): CB 18.969 18.969 20.157 -1.188 RESID 98 (A): H 7.808 7.808 7.152 0.656 RESID 99 (F): N 123.484 123.484 120.239 3.245 RESID 99 (F): HA 4.350 4.350 4.386 -0.036 RESID 99 (F): CA 59.456 59.456 57.730 1.726 RESID 99 (F): CB 40.440 40.440 41.024 -0.584 RESID 99 (F): H 7.704 7.704 8.331 -0.627 RESID 100 (D): HA 4.504 4.504 3.879 0.625 RESID 100 (D): CA 52.482 52.482 54.681 -2.199 RESID 100 (D): CB 44.200 44.200 40.338 3.862 RESID 101 (Y): N 118.148 118.148 119.235 -1.087 RESID 101 (Y): HA 5.448 5.448 4.505 0.943 RESID 101 (Y): C 173.159 173.159 174.495 -1.336 RESID 101 (Y): CA 55.987 55.987 56.580 -0.593 RESID 101 (Y): CB 41.898 41.898 39.118 2.780 RESID 101 (Y): H 9.546 9.546 7.394 2.152 RESID 102 (L): N 124.100 124.100 120.721 3.379 RESID 102 (L): HA 4.720 4.720 5.064 -0.344 RESID 102 (L): CA 50.499 50.499 51.398 -0.898 RESID 102 (L): CB 45.061 45.061 45.715 -0.654 RESID 102 (L): H 8.901 8.901 8.854 0.047 RESID 103 (P): HA 4.893 4.893 4.548 0.344 RESID 103 (P): C 175.524 175.524 175.498 0.026 RESID 103 (P): CA 61.885 61.885 62.539 -0.654 RESID 103 (P): CB 31.807 31.807 32.329 -0.522 RESID 104 (K): N 118.848 118.848 120.216 -1.368 RESID 104 (K): HA 4.513 4.513 4.975 -0.462 RESID 104 (K): CA 53.218 53.218 52.846 0.372 RESID 104 (K): CB 34.744 34.744 32.742 2.002 RESID 104 (K): H 8.279 8.279 8.144 0.135 RESID 105 (P): HA 4.299 4.299 4.323 -0.024 RESID 105 (P): C 175.001 175.001 175.577 -0.576 RESID 105 (P): CA 62.394 62.394 62.875 -0.481 RESID 105 (P): CB 34.095 34.095 32.079 2.016 RESID 106 (F): N 116.607 116.607 115.847 0.760 RESID 106 (F): HA 5.170 5.170 4.728 0.442 RESID 106 (F): C 175.221 175.221 174.202 1.019 RESID 106 (F): CA 53.435 53.435 56.157 -2.721 RESID 106 (F): CB 40.400 40.400 40.210 0.190 RESID 106 (F): H 7.457 7.457 7.618 -0.161 RESID 107 (D): N 122.214 122.214 121.987 0.227 RESID 107 (D): HA 4.832 4.832 5.077 -0.245 RESID 107 (D): C 177.778 177.778 177.191 0.587 RESID 107 (D): CA 53.242 53.242 53.562 -0.320 RESID 107 (D): CB 42.597 42.597 41.571 1.026 RESID 107 (D): H 9.022 9.022 8.511 0.511 RESID 108 (I): N 127.706 127.706 124.860 2.846 RESID 108 (I): HA 3.965 3.965 3.728 0.237 RESID 108 (I): C 176.046 176.046 177.496 -1.450 RESID 108 (I): CA 62.989 62.989 64.615 -1.626 RESID 108 (I): CB 37.754 37.754 38.067 -0.313 RESID 108 (I): H 8.860 8.860 8.864 -0.004 RESID 109 (D): N 120.058 120.058 119.174 0.884 RESID 109 (D): HA 4.388 4.388 4.380 0.008 RESID 109 (D): C 179.786 179.786 178.704 1.082 RESID 109 (D): CA 57.494 57.494 57.561 -0.067 RESID 109 (D): CB 40.054 40.054 40.497 -0.443 RESID 109 (D): H 8.079 8.079 8.598 -0.519 RESID 110 (E): N 121.559 121.559 119.445 2.114 RESID 110 (E): HA 4.068 4.068 4.177 -0.109 RESID 110 (E): C 179.043 179.043 178.390 0.653 RESID 110 (E): CA 58.826 58.826 58.382 0.444 RESID 110 (E): CB 29.343 29.343 29.859 -0.516 RESID 110 (E): H 8.012 8.012 7.998 0.014 RESID 111 (A): N 122.267 122.267 123.630 -1.363 RESID 111 (A): HA 3.754 3.754 3.923 -0.169 RESID 111 (A): C 178.493 178.493 179.435 -0.942 RESID 111 (A): CA 55.172 55.172 55.258 -0.086 RESID 111 (A): CB 18.382 18.382 18.087 0.295 RESID 111 (A): H 7.897 7.897 8.285 -0.388 RESID 112 (V): N 116.527 116.527 117.870 -1.343 RESID 112 (V): HA 3.167 3.167 3.623 -0.456 RESID 112 (V): C 177.201 177.201 178.176 -0.975 RESID 112 (V): CA 67.145 67.145 66.567 0.578 RESID 112 (V): CB 31.552 31.552 31.092 0.460 RESID 112 (V): H 8.018 8.018 8.327 -0.309 RESID 113 (A): N 119.895 119.895 121.525 -1.630 RESID 113 (A): HA 4.138 4.138 4.167 -0.029 RESID 113 (A): CA 54.832 54.832 54.557 0.275 RESID 113 (A): CB 17.872 17.872 18.526 -0.654 RESID 113 (A): H 7.673 7.673 7.368 0.305 RESID 114 (L): N 120.650 120.650 120.554 0.096 RESID 114 (L): HA 4.083 4.083 4.062 0.021 RESID 114 (L): C 178.466 178.466 178.544 -0.078 RESID 114 (L): CA 58.020 58.020 57.732 0.288 RESID 114 (L): CB 41.833 41.833 41.965 -0.132 RESID 114 (L): H 7.840 7.840 7.720 0.120 RESID 115 (V): N 119.480 119.480 118.237 1.243 RESID 115 (V): HA 3.212 3.212 3.494 -0.282 RESID 115 (V): C 177.448 177.448 177.052 0.396 RESID 115 (V): CA 67.201 67.201 66.100 1.101 RESID 115 (V): CB 30.672 30.672 31.686 -1.014 RESID 115 (V): H 7.824 7.824 7.842 -0.018 RESID 116 (E): N 117.473 117.473 118.342 -0.869 RESID 116 (E): HA 3.789 3.789 3.876 -0.087 RESID 116 (E): C 179.566 179.566 178.642 0.924 RESID 116 (E): CA 59.930 59.930 59.769 0.161 RESID 116 (E): CB 29.096 29.096 29.323 -0.227 RESID 116 (E): H 8.465 8.465 7.661 0.804 RESID 117 (R): N 120.128 120.128 117.993 2.135 RESID 117 (R): HA 4.064 4.064 4.051 0.013 RESID 117 (R): C 178.438 178.438 178.280 0.158 RESID 117 (R): CA 59.278 59.278 58.661 0.617 RESID 117 (R): CB 30.277 30.277 29.897 0.380 RESID 117 (R): H 8.012 8.012 7.494 0.518 RESID 118 (A): N 122.270 122.270 120.974 1.296 RESID 118 (A): HA 3.456 3.456 3.850 -0.394 RESID 118 (A): C 178.741 178.741 178.600 0.141 RESID 118 (A): CA 54.578 54.578 54.089 0.489 RESID 118 (A): CB 18.158 18.158 18.262 -0.104 RESID 118 (A): H 7.958 7.958 7.194 0.764 RESID 119 (I): N 115.269 115.269 117.388 -2.119 RESID 119 (I): HA 3.728 3.728 3.350 0.378 RESID 119 (I): C 177.366 177.366 177.918 -0.552 RESID 119 (I): CA 63.669 63.669 64.540 -0.871 RESID 119 (I): CB 37.798 37.798 38.150 -0.352 RESID 119 (I): H 7.753 7.753 7.639 0.114 RESID 120 (S): N 115.135 115.135 114.641 0.494 RESID 120 (S): HA 4.275 4.275 4.112 0.163 RESID 120 (S): C 175.084 175.084 176.552 -1.468 RESID 120 (S): CA 59.816 59.816 61.222 -1.406 RESID 120 (S): CB 63.380 63.380 62.779 0.601 RESID 120 (S): H 7.816 7.816 8.395 -0.579 RESID 121 (H): N 119.908 119.908 121.079 -1.171 RESID 121 (H): HA 4.422 4.422 4.222 0.200 RESID 121 (H): C 175.029 175.029 175.175 -0.146 RESID 121 (H): CA 57.236 57.236 58.244 -1.008 RESID 121 (H): CB 29.428 29.428 30.084 -0.656 RESID 121 (H): H 7.910 7.910 7.304 0.606 RESID 122 (Y): N 118.880 118.880 114.007 4.873 RESID 122 (Y): HA 4.426 4.426 4.887 -0.461 RESID 122 (Y): C 175.276 175.276 174.364 0.912 RESID 122 (Y): CA 58.449 58.449 56.655 1.794 RESID 122 (Y): CB 38.604 38.604 37.629 0.975 RESID 122 (Y): H 7.766 7.766 7.318 0.448 RESID 123 (Q): N 121.479 121.479 117.662 3.817 RESID 123 (Q): HA 4.270 4.270 4.315 -0.045 RESID 123 (Q): C 174.534 174.534 175.536 -1.002 RESID 123 (Q): CA 55.512 55.512 55.847 -0.335 RESID 123 (Q): CB 29.768 29.768 31.181 -1.413 RESID 123 (Q): H 7.878 7.878 7.923 -0.045 N HA C CA CB H RESID 3 (R): 4.119 0.142 -0.039 -0.717 0.953 0.189 RESID 4 (G): 1.015 ----- -2.486 0.976 ----- 0.320 RESID 5 (I): -2.748 0.654 0.314 -1.117 0.273 1.272 RESID 6 (V): 3.613 -0.152 -1.126 -0.986 0.306 1.242 RESID 7 (W): 0.573 1.126 -0.012 -1.537 0.363 0.040 RESID 8 (V): 4.227 0.565 -0.299 -1.324 -0.586 -0.975 RESID 9 (V): 2.834 0.389 -0.602 -1.403 0.564 0.268 RESID 10 (D): -1.744 -0.362 0.585 2.209 -0.101 -0.121 RESID 11 (D): 8.262 -0.445 0.912 2.296 0.125 0.565 RESID 12 (D): 2.648 -0.306 0.468 0.252 -2.671 1.593 RESID 13 (S): 6.043 -0.613 0.040 -0.303 -0.739 0.007 RESID 14 (S): -0.016 -0.058 -0.294 0.331 -0.228 -0.121 RESID 15 (I): 1.577 0.136 -0.629 -3.218 -0.663 -1.059 RESID 16 (R): -2.470 -0.498 -0.867 2.815 0.837 -0.231 RESID 17 (W): -6.246 0.193 ----- -0.676 -0.015 -0.290 RESID 18 (V): -2.182 0.991 1.526 0.476 0.349 -0.380 RESID 19 (L): 2.816 -0.079 -1.163 0.641 0.289 0.720 RESID 20 (E): -0.339 -0.147 -0.052 1.115 -0.930 0.209 RESID 21 (R): -2.361 -0.056 1.279 -0.637 0.630 -0.578 RESID 22 (A): 0.095 0.050 1.428 -0.028 0.995 0.323 RESID 23 (L): 0.116 -0.249 -0.158 1.236 -2.525 1.443 RESID 24 (A): -0.860 0.656 3.593 -0.175 -0.713 0.063 RESID 25 (G): 3.085 ----- -0.327 1.266 ----- -0.209 RESID 26 (A): -1.676 -0.128 -0.808 0.028 -0.837 -0.129 RESID 27 (G): -0.563 ----- 0.253 0.129 ----- 0.039 RESID 28 (L): 2.321 -0.235 -0.582 0.865 -1.744 0.049 RESID 29 (T): 1.270 0.155 -0.855 -2.014 -0.091 0.005 RESID 30 (C): 9.339 0.468 -0.138 0.058 -1.815 0.612 RESID 31 (T): 4.122 0.017 -0.930 0.050 0.651 0.047 RESID 32 (T): -1.127 0.414 -0.939 -1.728 0.822 0.210 RESID 33 (F): -5.567 0.001 -0.948 0.069 1.108 0.135 RESID 34 (E): 2.068 -0.399 0.531 1.251 0.839 0.310 RESID 35 (N): -6.053 -0.098 -0.853 -1.355 0.377 -0.298 RESID 36 (G): -5.140 ----- -0.946 0.024 ----- -0.138 RESID 37 (N): 1.999 -0.107 1.241 0.383 -0.121 -0.457 RESID 38 (E): 0.694 -0.244 1.515 1.039 0.655 0.204 RESID 39 (V): -0.186 -0.337 -0.931 -0.126 -0.846 -0.196 RESID 40 (L): -1.353 -0.048 1.549 -0.073 -0.456 -0.777 RESID 41 (A): -0.078 0.018 0.834 0.060 0.007 -0.393 RESID 42 (A): 0.374 0.031 0.036 0.406 1.389 0.321 RESID 43 (L): 1.398 1.059 -0.726 -1.623 1.430 0.394 RESID 44 (A): 0.147 -0.119 0.620 0.777 -0.279 -0.463 RESID 45 (S): -3.353 0.078 -0.588 0.015 1.426 0.071 RESID 46 (K): 3.333 0.162 -2.375 -1.406 2.039 0.397 RESID 47 (T): -3.240 0.471 ----- -3.880 3.124 -0.126 RESID 48 (P): ----- 0.038 -3.007 -1.164 -1.408 ----- RESID 49 (D): -3.542 -0.207 0.837 0.985 0.426 0.276 RESID 50 (V): -3.151 -0.360 -1.597 -0.391 0.795 0.055 RESID 51 (L): 3.436 0.092 -1.421 -0.447 -0.652 -0.036 RESID 52 (L): 5.798 0.165 -0.968 0.530 2.119 0.715 RESID 53 (S): -3.823 1.136 1.035 -2.319 1.380 0.554 RESID 54 (D): 2.840 0.450 0.422 0.624 -0.249 -0.199 RESID 55 (I): 3.450 0.413 0.576 -0.571 2.894 0.865 RESID 56 (R): 2.272 0.137 -0.233 -0.784 -2.581 -0.041 RESID 57 (M): 3.949 0.329 ----- -1.990 1.447 -0.057 RESID 58 (P): ----- -0.030 -0.512 -1.042 -0.132 ----- RESID 59 (G): 2.823 ----- -0.897 0.280 ----- 0.335 RESID 60 (M): -0.198 0.073 -2.127 -0.089 1.392 -0.107 RESID 61 (D): -0.469 0.143 -0.570 -1.340 -0.620 -0.243 RESID 62 (G): 3.681 ----- -0.261 1.248 ----- 0.590 RESID 63 (L): -0.564 -0.464 0.258 1.229 0.673 0.174 RESID 64 (A): -0.115 -0.047 1.216 -0.499 0.222 -0.392 RESID 65 (L): 5.275 -0.359 -0.271 1.203 -0.941 0.375 RESID 66 (L): -1.999 -0.330 -0.242 1.864 0.459 0.385 RESID 67 (K): 0.051 -0.134 0.412 0.578 -0.053 -0.364 RESID 68 (Q): 0.576 -0.208 1.598 0.792 0.002 0.295 RESID 69 (I): -1.490 -0.439 -0.905 1.053 -0.162 0.814 RESID 70 (K): -0.938 -0.143 -0.274 -1.867 -0.816 0.512 RESID 71 (Q): -2.354 -0.104 -0.417 -0.129 -0.246 -0.068 RESID 72 (R): -0.559 0.030 -0.372 0.207 0.827 -0.700 RESID 73 (H): 0.218 0.096 ----- 0.058 0.267 0.688 RESID 74 (P): ----- 0.052 0.423 0.068 -0.182 ----- RESID 75 (M): 0.515 -0.034 0.318 -1.191 -0.949 0.897 RESID 76 (L): 1.759 -0.471 ----- 2.108 -0.331 0.104 RESID 77 (P): ----- -0.091 -0.712 0.133 -0.311 ----- RESID 78 (V): 1.412 0.447 0.179 -0.417 -1.122 0.228 RESID 79 (I): 8.011 -0.349 -0.116 -0.534 -2.268 0.477 RESID 80 (I): 1.662 0.560 -0.255 -1.603 -1.412 -0.915 RESID 81 (M): 2.583 0.118 -1.350 -1.454 -0.294 0.021 RESID 82 (T): -4.368 0.481 -1.812 -4.966 0.405 -0.857 RESID 83 (A): 5.883 0.766 ----- -1.641 2.246 0.889 RESID 84 (H): ----- -0.203 ----- 4.477 0.628 ----- RESID 85 (S): -1.533 0.137 1.072 -0.496 0.331 -0.380 RESID 86 (D): -2.999 0.537 -0.660 -1.829 1.008 -0.480 RESID 87 (L): 0.200 0.138 -0.188 -0.461 0.641 -0.010 RESID 88 (D): -0.167 0.050 0.631 -0.522 -0.380 -0.467 RESID 89 (A): 2.322 -0.250 0.181 -0.112 -0.395 0.713 RESID 90 (A): 0.178 -0.176 -1.304 0.222 -0.096 0.322 RESID 91 (V): -1.753 -0.360 1.062 -0.907 -0.121 -0.598 RESID 92 (S): 1.611 -0.219 0.508 0.705 -0.726 0.010 RESID 93 (A): -1.986 -0.126 -0.387 -0.254 -0.045 -0.104 RESID 94 (Y): -2.239 0.144 -0.178 -0.516 0.235 0.174 RESID 95 (Q): 4.068 0.012 0.597 0.599 0.144 0.170 RESID 96 (Q): 0.646 0.126 -0.451 -0.023 0.233 0.269 RESID 97 (G): 0.662 ----- 1.183 0.749 ----- 0.083 RESID 98 (A): 1.684 -0.083 0.402 2.126 -1.188 0.656 RESID 99 (F): 3.245 -0.036 ----- 1.726 -0.584 -0.627 RESID 100 (D): ----- 0.625 ----- -2.199 3.862 ----- RESID 101 (Y): -1.087 0.943 -1.336 -0.593 2.780 2.152 RESID 102 (L): 3.379 -0.344 ----- -0.898 -0.654 0.047 RESID 103 (P): ----- 0.344 0.026 -0.654 -0.522 ----- RESID 104 (K): -1.368 -0.462 ----- 0.372 2.002 0.135 RESID 105 (P): ----- -0.024 -0.576 -0.481 2.016 ----- RESID 106 (F): 0.760 0.442 1.019 -2.721 0.190 -0.161 RESID 107 (D): 0.227 -0.245 0.587 -0.320 1.026 0.511 RESID 108 (I): 2.846 0.237 -1.450 -1.626 -0.313 -0.004 RESID 109 (D): 0.884 0.008 1.082 -0.067 -0.443 -0.519 RESID 110 (E): 2.114 -0.109 0.653 0.444 -0.516 0.014 RESID 111 (A): -1.363 -0.169 -0.942 -0.086 0.295 -0.388 RESID 112 (V): -1.343 -0.456 -0.975 0.578 0.460 -0.309 RESID 113 (A): -1.630 -0.029 ----- 0.275 -0.654 0.305 RESID 114 (L): 0.096 0.021 -0.078 0.288 -0.132 0.120 RESID 115 (V): 1.243 -0.282 0.396 1.101 -1.014 -0.018 RESID 116 (E): -0.869 -0.087 0.924 0.161 -0.227 0.804 RESID 117 (R): 2.135 0.013 0.158 0.617 0.380 0.518 RESID 118 (A): 1.296 -0.394 0.141 0.489 -0.104 0.764 RESID 119 (I): -2.119 0.378 -0.552 -0.871 -0.352 0.114 RESID 120 (S): 0.494 0.163 -1.468 -1.406 0.601 -0.579 RESID 121 (H): -1.171 0.200 -0.146 -1.008 -0.656 0.606 RESID 122 (Y): 4.873 -0.461 0.912 1.794 0.975 0.448 RESID 123 (Q): 3.817 -0.045 -1.002 -0.335 -1.413 -0.045 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 113 Average Difference: -0.624 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 129 Average Difference: -0.057 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 109 Average Difference: 0.130 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 122 Average Difference: 0.158 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 115 Average Difference: -0.132 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 113 Average Difference: -0.121 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.620 -0.187 RESID 2 (Q): CA 55.564 55.564 55.481 0.083 RESID 2 (Q): CB 29.600 29.600 27.181 2.419 RESID 3 (R): N 121.252 121.252 120.141 1.111 RESID 3 (R): HA 4.365 4.365 4.158 0.207 RESID 3 (R): C 175.634 175.634 176.078 -0.444 RESID 3 (R): CA 55.991 55.991 57.092 -1.101 RESID 3 (R): CB 31.297 31.297 30.301 0.996 RESID 3 (R): H 8.429 8.429 7.632 0.797 RESID 4 (G): N 107.663 107.663 108.359 -0.696 RESID 4 (G): C 171.041 171.041 173.123 -2.082 RESID 4 (G): CA 45.316 45.316 44.239 1.077 RESID 4 (G): H 7.963 7.963 7.819 0.144 RESID 5 (I): N 122.603 122.603 124.898 -2.295 RESID 5 (I): HA 4.699 4.699 4.025 0.674 RESID 5 (I): C 175.359 175.359 175.100 0.259 RESID 5 (I): CA 60.610 60.610 61.552 -0.942 RESID 5 (I): CB 39.576 39.576 39.385 0.191 RESID 5 (I): H 9.610 9.610 8.348 1.262 RESID 6 (V): N 127.905 127.905 124.892 3.013 RESID 6 (V): HA 4.812 4.812 4.935 -0.123 RESID 6 (V): C 174.204 174.204 175.398 -1.194 RESID 6 (V): CA 59.559 59.559 60.799 -1.240 RESID 6 (V): CB 34.526 34.526 33.765 0.761 RESID 6 (V): H 9.090 9.090 7.893 1.197 RESID 7 (W): N 127.467 127.467 128.380 -0.913 RESID 7 (W): HA 6.454 6.454 5.268 1.186 RESID 7 (W): C 175.056 175.056 175.446 -0.390 RESID 7 (W): CA 52.878 52.878 54.458 -1.579 RESID 7 (W): CB 33.134 33.134 31.776 1.358 RESID 7 (W): H 8.497 8.497 8.656 -0.159 RESID 8 (V): N 122.068 122.068 118.046 4.022 RESID 8 (V): HA 5.086 5.086 4.484 0.602 RESID 8 (V): C 173.874 173.874 173.864 0.010 RESID 8 (V): CA 60.486 60.486 61.586 -1.099 RESID 8 (V): CB 35.715 35.715 35.749 -0.034 RESID 8 (V): H 8.583 8.583 9.381 -0.798 RESID 9 (V): N 127.733 127.733 124.128 3.605 RESID 9 (V): HA 4.961 4.961 4.624 0.337 RESID 9 (V): C 173.131 173.131 173.507 -0.376 RESID 9 (V): CA 59.675 59.675 60.766 -1.091 RESID 9 (V): CB 32.911 32.911 35.370 -2.459 RESID 9 (V): H 9.107 9.107 8.477 0.630 RESID 10 (D): N 124.306 124.306 127.059 -2.753 RESID 10 (D): HA 4.569 4.569 5.059 -0.490 RESID 10 (D): C 175.029 175.029 174.834 0.195 RESID 10 (D): CA 54.747 54.747 53.250 1.497 RESID 10 (D): CB 44.109 44.109 43.953 0.156 RESID 10 (D): H 7.775 7.775 8.036 -0.261 RESID 11 (D): N 126.714 126.714 117.341 9.373 RESID 11 (D): HA 4.535 4.535 4.894 -0.359 RESID 11 (D): C 175.689 175.689 175.208 0.481 RESID 11 (D): CA 55.718 55.718 52.992 2.726 RESID 11 (D): CB 42.074 42.074 42.281 -0.207 RESID 11 (D): H 9.033 9.033 8.558 0.475 RESID 12 (D): N 121.877 121.877 119.121 2.756 RESID 12 (D): HA 4.646 4.646 4.927 -0.281 RESID 12 (D): C 177.036 177.036 176.586 0.450 RESID 12 (D): CA 53.303 53.303 52.993 0.310 RESID 12 (D): CB 41.164 41.164 43.769 -2.605 RESID 12 (D): H 9.570 9.570 8.463 1.107 RESID 13 (S): N 123.799 123.799 117.667 6.132 RESID 13 (S): HA 3.761 3.761 4.294 -0.533 RESID 13 (S): C 176.156 176.156 176.077 0.079 RESID 13 (S): CA 61.186 61.186 61.618 -0.432 RESID 13 (S): CB 62.749 62.749 63.545 -0.796 RESID 13 (S): H 8.850 8.850 8.819 0.031 RESID 14 (S): N 119.123 119.123 116.959 2.164 RESID 14 (S): HA 4.361 4.361 4.439 -0.078 RESID 14 (S): C 176.404 176.404 176.727 -0.323 RESID 14 (S): CA 61.730 61.730 61.047 0.683 RESID 14 (S): CB 62.548 62.548 62.876 -0.328 RESID 14 (S): H 8.531 8.531 8.542 -0.011 RESID 15 (I): N 123.637 123.637 122.153 1.484 RESID 15 (I): HA 3.945 3.945 3.869 0.076 RESID 15 (I): C 177.861 177.861 177.825 0.036 RESID 15 (I): CA 61.200 61.200 63.837 -2.637 RESID 15 (I): CB 35.886 35.886 36.985 -1.099 RESID 15 (I): H 7.206 7.206 8.205 -0.999 RESID 16 (R): N 116.694 116.694 118.420 -1.726 RESID 16 (R): HA 3.723 3.723 4.301 -0.578 RESID 16 (R): C 177.448 177.448 178.108 -0.660 RESID 16 (R): CA 61.573 61.573 58.680 2.893 RESID 16 (R): CB 30.447 30.447 30.188 0.259 RESID 16 (R): H 7.562 7.562 7.531 0.031 RESID 17 (W): N 116.848 116.848 122.826 -5.978 RESID 17 (W): HA 4.471 4.471 4.406 0.065 RESID 17 (W): CA 60.440 60.440 60.693 -0.253 RESID 17 (W): CB 29.292 29.292 29.607 -0.315 RESID 17 (W): H 8.005 8.005 7.738 0.267 RESID 18 (V): N 116.964 116.964 119.499 -2.535 RESID 18 (V): HA 3.675 3.675 2.664 1.011 RESID 18 (V): C 179.181 179.181 177.718 1.463 RESID 18 (V): CA 65.708 65.708 65.883 -0.175 RESID 18 (V): CB 31.637 31.637 31.441 0.196 RESID 18 (V): H 8.110 8.110 8.673 -0.563 RESID 19 (L): N 120.186 120.186 118.168 2.018 RESID 19 (L): HA 4.075 4.075 4.215 -0.140 RESID 19 (L): C 177.778 177.778 178.984 -1.206 RESID 19 (L): CA 57.822 57.822 57.304 0.518 RESID 19 (L): CB 41.781 41.781 41.644 0.137 RESID 19 (L): H 8.073 8.073 7.587 0.486 RESID 20 (E): N 120.193 120.193 119.904 0.289 RESID 20 (E): HA 3.941 3.941 4.195 -0.254 RESID 20 (E): C 178.603 178.603 178.771 -0.168 RESID 20 (E): CA 60.610 60.610 58.968 1.642 RESID 20 (E): CB 29.088 29.088 29.905 -0.817 RESID 20 (E): H 8.387 8.387 8.120 0.267 RESID 21 (R): N 116.076 116.076 118.899 -2.823 RESID 21 (R): HA 3.893 3.893 3.951 -0.058 RESID 21 (R): C 179.676 179.676 178.412 1.264 RESID 21 (R): CA 58.449 58.449 58.572 -0.123 RESID 21 (R): CB 29.853 29.853 29.230 0.623 RESID 21 (R): H 7.602 7.602 7.804 -0.202 RESID 22 (A): N 122.405 122.405 122.861 -0.456 RESID 22 (A): HA 4.097 4.097 4.066 0.031 RESID 22 (A): C 180.501 180.501 179.092 1.409 RESID 22 (A): CA 54.578 54.578 54.611 -0.033 RESID 22 (A): CB 19.232 19.232 18.093 1.139 RESID 22 (A): H 7.992 7.992 7.792 0.200 RESID 23 (L): N 118.026 118.026 118.032 -0.006 RESID 23 (L): HA 4.001 4.001 4.354 -0.353 RESID 23 (L): C 178.878 178.878 179.385 -0.507 RESID 23 (L): CA 57.721 57.721 56.127 1.594 RESID 23 (L): CB 39.655 39.655 42.014 -2.359 RESID 23 (L): H 8.825 8.825 7.687 1.138 RESID 24 (A): N 122.159 122.159 123.128 -0.969 RESID 24 (A): HA 4.633 4.633 4.074 0.559 RESID 24 (A): C 183.141 183.141 178.888 4.253 RESID 24 (A): CA 54.747 54.747 54.606 0.141 RESID 24 (A): CB 17.702 17.702 18.387 -0.685 RESID 24 (A): H 8.125 8.125 7.891 0.234 RESID 25 (G): N 106.891 106.891 104.354 2.537 RESID 25 (G): C 174.286 174.286 174.312 -0.026 RESID 25 (G): CA 46.421 46.421 45.091 1.330 RESID 25 (G): H 7.870 7.870 7.822 0.048 RESID 26 (A): N 121.819 121.819 123.685 -1.866 RESID 26 (A): HA 4.499 4.499 4.686 -0.187 RESID 26 (A): C 176.953 176.953 177.479 -0.526 RESID 26 (A): CA 51.519 51.519 52.506 -0.987 RESID 26 (A): CB 18.722 18.722 20.253 -1.531 RESID 26 (A): H 7.285 7.285 7.829 -0.544 RESID 27 (G): N 106.197 106.197 106.071 0.126 RESID 27 (G): C 173.956 173.956 172.477 1.479 RESID 27 (G): CA 45.316 45.316 45.553 -0.237 RESID 27 (G): H 7.824 7.824 7.838 -0.014 RESID 28 (L): N 120.291 120.291 119.133 1.158 RESID 28 (L): HA 4.575 4.575 4.769 -0.194 RESID 28 (L): C 175.881 175.881 176.461 -0.580 RESID 28 (L): CA 53.643 53.643 53.438 0.205 RESID 28 (L): CB 42.485 42.485 44.716 -2.231 RESID 28 (L): H 7.678 7.678 7.329 0.349 RESID 29 (T): N 118.040 118.040 116.613 1.427 RESID 29 (T): HA 4.335 4.335 4.154 0.181 RESID 29 (T): C 173.186 173.186 174.149 -0.963 RESID 29 (T): CA 62.479 62.479 64.184 -1.705 RESID 29 (T): CB 69.465 69.465 69.516 -0.052 RESID 29 (T): H 8.527 8.527 8.500 0.027 RESID 30 (C): N 128.387 128.387 123.201 5.186 RESID 30 (C): HA 5.943 5.943 5.319 0.624 RESID 30 (C): C 173.846 173.846 174.003 -0.157 RESID 30 (C): CA 56.362 56.362 58.202 -1.839 RESID 30 (C): CB 29.480 29.480 29.645 -0.165 RESID 30 (C): H 8.968 8.968 8.623 0.345 RESID 31 (T): N 126.481 126.481 123.814 2.667 RESID 31 (T): HA 4.433 4.433 4.278 0.155 RESID 31 (T): C 172.609 172.609 173.329 -0.720 RESID 31 (T): CA 61.951 61.951 62.260 -0.309 RESID 31 (T): CB 70.567 70.567 69.167 1.400 RESID 31 (T): H 8.614 8.614 8.467 0.147 RESID 32 (T): N 116.418 116.418 118.161 -1.743 RESID 32 (T): HA 5.330 5.330 5.397 -0.067 RESID 32 (T): C 172.306 172.306 173.494 -1.188 RESID 32 (T): CA 59.173 59.173 60.139 -0.966 RESID 32 (T): CB 70.917 70.917 70.150 0.767 RESID 32 (T): H 8.299 8.299 8.135 0.164 RESID 33 (F): N 118.067 118.067 124.807 -6.740 RESID 33 (F): HA 4.643 4.643 4.776 -0.133 RESID 33 (F): C 174.341 174.341 175.175 -0.834 RESID 33 (F): CA 56.532 56.532 56.482 0.050 RESID 33 (F): CB 43.309 43.309 42.644 0.665 RESID 33 (F): H 8.890 8.890 9.021 -0.131 RESID 34 (E): N 118.499 118.499 118.045 0.454 RESID 34 (E): HA 4.354 4.354 4.854 -0.500 RESID 34 (E): C 175.414 175.414 175.067 0.347 RESID 34 (E): CA 56.692 56.692 56.419 0.273 RESID 34 (E): CB 31.467 31.467 28.926 2.541 RESID 34 (E): H 9.023 9.023 8.821 0.202 RESID 35 (N): N 109.907 109.907 118.217 -8.310 RESID 35 (N): HA 4.781 4.781 4.676 0.105 RESID 35 (N): C 175.139 175.139 175.834 -0.695 RESID 35 (N): CA 52.146 52.146 54.181 -2.035 RESID 35 (N): CB 41.323 41.323 39.867 1.456 RESID 35 (N): H 7.401 7.401 8.238 -0.837 RESID 36 (G): N 106.739 106.739 108.828 -2.089 RESID 36 (G): C 174.616 174.616 175.574 -0.958 RESID 36 (G): CA 47.016 47.016 45.955 1.061 RESID 36 (G): H 8.877 8.877 8.442 0.435 RESID 37 (N): N 120.462 120.462 120.363 0.099 RESID 37 (N): HA 4.362 4.362 4.561 -0.199 RESID 37 (N): C 178.686 178.686 176.109 2.577 RESID 37 (N): CA 56.532 56.532 55.026 1.506 RESID 37 (N): CB 37.584 37.584 38.493 -0.909 RESID 37 (N): H 8.366 8.366 8.090 0.276 RESID 38 (E): N 119.360 119.360 117.893 1.467 RESID 38 (E): HA 4.070 4.070 4.137 -0.067 RESID 38 (E): C 179.263 179.263 177.559 1.704 RESID 38 (E): CA 58.632 58.632 58.455 0.177 RESID 38 (E): CB 30.532 30.532 29.272 1.260 RESID 38 (E): H 7.990 7.990 8.755 -0.765 RESID 39 (V): N 119.259 119.259 118.374 0.885 RESID 39 (V): HA 2.768 2.768 3.058 -0.290 RESID 39 (V): C 176.431 176.431 177.012 -0.581 RESID 39 (V): CA 64.943 64.943 64.969 -0.026 RESID 39 (V): CB 31.075 31.075 31.707 -0.632 RESID 39 (V): H 6.883 6.883 7.155 -0.272 RESID 40 (L): N 119.627 119.627 121.950 -2.323 RESID 40 (L): HA 3.927 3.927 3.968 -0.041 RESID 40 (L): C 179.538 179.538 178.059 1.479 RESID 40 (L): CA 57.940 57.940 58.032 -0.092 RESID 40 (L): CB 41.068 41.068 41.374 -0.306 RESID 40 (L): H 7.692 7.692 7.295 0.397 RESID 41 (A): N 120.051 120.051 119.685 0.366 RESID 41 (A): HA 4.140 4.140 4.153 -0.013 RESID 41 (A): C 180.528 180.528 179.647 0.881 RESID 41 (A): CA 54.650 54.650 54.432 0.218 RESID 41 (A): CB 17.866 17.866 17.980 -0.114 RESID 41 (A): H 7.553 7.553 7.669 -0.116 RESID 42 (A): N 122.731 122.731 122.617 0.114 RESID 42 (A): HA 4.199 4.199 4.155 0.044 RESID 42 (A): C 180.198 180.198 180.155 0.043 RESID 42 (A): CA 55.032 55.032 54.600 0.432 RESID 42 (A): CB 19.399 19.399 17.983 1.416 RESID 42 (A): H 7.604 7.604 7.288 0.316 RESID 43 (L): N 119.131 119.131 118.544 0.587 RESID 43 (L): HA 5.206 5.206 4.007 1.199 RESID 43 (L): C 177.421 177.421 178.929 -1.508 RESID 43 (L): CA 55.545 55.545 57.530 -1.985 RESID 43 (L): CB 42.604 42.604 41.048 1.556 RESID 43 (L): H 8.288 8.288 8.029 0.259 RESID 44 (A): N 119.065 119.065 118.477 0.588 RESID 44 (A): HA 4.229 4.229 4.185 0.044 RESID 44 (A): C 178.686 178.686 178.627 0.059 RESID 44 (A): CA 54.238 54.238 53.867 0.371 RESID 44 (A): CB 18.516 18.516 18.405 0.111 RESID 44 (A): H 7.302 7.302 7.712 -0.410 RESID 45 (S): N 108.656 108.656 114.963 -6.307 RESID 45 (S): HA 4.742 4.742 4.383 0.359 RESID 45 (S): C 173.296 173.296 176.239 -2.943 RESID 45 (S): CA 58.656 58.656 60.728 -2.072 RESID 45 (S): CB 65.407 65.407 64.053 1.354 RESID 45 (S): H 7.728 7.728 8.102 -0.374 RESID 46 (K): N 123.016 123.016 116.868 6.148 RESID 46 (K): HA 4.586 4.586 4.589 -0.003 RESID 46 (K): C 172.719 172.719 175.668 -2.949 RESID 46 (K): CA 55.512 55.512 56.253 -0.741 RESID 46 (K): CB 36.225 36.225 34.689 1.536 RESID 46 (K): H 8.101 8.101 7.833 0.268 RESID 47 (T): N 111.780 111.780 114.511 -2.731 RESID 47 (T): HA 4.282 4.282 3.996 0.286 RESID 47 (T): CA 57.806 57.806 61.762 -3.956 RESID 47 (T): CB 70.594 70.594 67.793 2.801 RESID 47 (T): H 7.677 7.677 7.781 -0.104 RESID 48 (P): HA 3.905 3.905 3.886 0.019 RESID 48 (P): C 172.966 172.966 175.147 -2.181 RESID 48 (P): CA 60.865 60.865 62.210 -1.345 RESID 48 (P): CB 30.277 30.277 31.565 -1.288 RESID 49 (D): N 115.035 115.035 118.016 -2.981 RESID 49 (D): HA 4.444 4.444 4.767 -0.323 RESID 49 (D): C 175.634 175.634 175.320 0.314 RESID 49 (D): CA 56.447 56.447 54.194 2.253 RESID 49 (D): CB 42.512 42.512 43.406 -0.894 RESID 49 (D): H 8.502 8.502 7.843 0.659 RESID 50 (V): N 112.082 112.082 116.184 -4.102 RESID 50 (V): HA 4.280 4.280 4.490 -0.210 RESID 50 (V): C 171.454 171.454 172.721 -1.267 RESID 50 (V): CA 60.562 60.562 61.918 -1.356 RESID 50 (V): CB 34.636 34.636 34.630 0.006 RESID 50 (V): H 7.173 7.173 7.071 0.102 RESID 51 (L): N 128.247 128.247 126.747 1.500 RESID 51 (L): HA 5.319 5.319 5.515 -0.196 RESID 51 (L): C 173.104 173.104 174.956 -1.852 RESID 51 (L): CA 53.218 53.218 53.129 0.089 RESID 51 (L): CB 46.506 46.506 46.588 -0.082 RESID 51 (L): H 8.059 8.059 7.953 0.106 RESID 52 (L): N 128.407 128.407 122.676 5.731 RESID 52 (L): HA 5.501 5.501 4.926 0.575 RESID 52 (L): C 175.414 175.414 176.349 -0.935 RESID 52 (L): CA 54.323 54.323 53.979 0.344 RESID 52 (L): CB 44.521 44.521 42.261 2.260 RESID 52 (L): H 9.242 9.242 8.853 0.389 RESID 53 (S): N 114.946 114.946 117.460 -2.514 RESID 53 (S): HA 5.595 5.595 4.409 1.186 RESID 53 (S): C 174.644 174.644 173.695 0.949 RESID 53 (S): CA 55.954 55.954 59.636 -3.682 RESID 53 (S): CB 66.473 66.473 64.419 2.054 RESID 53 (S): H 8.695 8.695 7.998 0.697 RESID 54 (D): N 128.341 128.341 122.947 5.394 RESID 54 (D): HA 5.325 5.325 5.132 0.193 RESID 54 (D): C 176.816 176.816 175.778 1.038 RESID 54 (D): CA 54.493 54.493 52.830 1.663 RESID 54 (D): CB 42.328 42.328 44.256 -1.928 RESID 54 (D): H 7.886 7.886 8.536 -0.650 RESID 55 (I): N 121.229 121.229 122.482 -1.253 RESID 55 (I): HA 4.185 4.185 4.250 -0.065 RESID 55 (I): C 175.084 175.084 174.249 0.835 RESID 55 (I): CA 61.542 61.542 60.604 0.938 RESID 55 (I): CB 39.029 39.029 38.044 0.985 RESID 55 (I): H 8.722 8.722 8.839 -0.117 RESID 56 (R): N 124.188 124.188 122.295 1.893 RESID 56 (R): HA 4.505 4.505 4.484 0.021 RESID 56 (R): C 175.661 175.661 174.747 0.914 RESID 56 (R): CA 55.441 55.441 56.143 -0.702 RESID 56 (R): CB 30.362 30.362 30.362 0.000 RESID 56 (R): H 8.499 8.499 8.519 -0.020 RESID 57 (M): N 122.581 122.581 118.374 4.207 RESID 57 (M): HA 4.821 4.821 4.968 -0.147 RESID 57 (M): CA 53.132 53.132 52.123 1.010 RESID 57 (M): CB 33.445 33.445 32.731 0.714 RESID 57 (M): H 7.956 7.956 7.827 0.129 RESID 58 (P): HA 4.393 4.393 4.525 -0.132 RESID 58 (P): C 177.806 177.806 178.401 -0.595 RESID 58 (P): CA 63.499 63.499 63.052 0.447 RESID 58 (P): CB 31.807 31.807 32.603 -0.796 RESID 59 (G): N 111.082 111.082 107.904 3.178 RESID 59 (G): C 173.626 173.626 174.537 -0.911 RESID 59 (G): CA 45.590 45.590 45.648 -0.058 RESID 59 (G): H 8.653 8.653 8.454 0.199 RESID 60 (M): N 120.052 120.052 123.351 -3.299 RESID 60 (M): HA 4.525 4.525 4.468 0.057 RESID 60 (M): C 173.956 173.956 175.533 -1.577 RESID 60 (M): CA 55.047 55.047 55.675 -0.628 RESID 60 (M): CB 34.506 34.506 33.584 0.922 RESID 60 (M): H 7.968 7.968 8.067 -0.099 RESID 61 (D): N 121.306 121.306 120.711 0.595 RESID 61 (D): HA 4.704 4.704 4.703 0.001 RESID 61 (D): C 176.761 176.761 177.405 -0.644 RESID 61 (D): CA 53.729 53.729 54.162 -0.433 RESID 61 (D): CB 41.069 41.069 41.129 -0.060 RESID 61 (D): H 8.379 8.379 8.453 -0.074 RESID 62 (G): N 110.874 110.874 108.837 2.037 RESID 62 (G): C 175.194 175.194 175.911 -0.717 RESID 62 (G): CA 47.101 47.101 46.818 0.283 RESID 62 (G): H 8.707 8.707 8.373 0.334 RESID 63 (L): N 121.299 121.299 120.897 0.402 RESID 63 (L): HA 4.177 4.177 4.581 -0.404 RESID 63 (L): C 178.356 178.356 178.268 0.088 RESID 63 (L): CA 56.878 56.878 55.750 1.128 RESID 63 (L): CB 41.238 41.238 40.556 0.682 RESID 63 (L): H 8.045 8.045 8.011 0.034 RESID 64 (A): N 122.741 122.741 123.477 -0.736 RESID 64 (A): HA 4.062 4.062 4.071 -0.009 RESID 64 (A): C 180.556 180.556 179.099 1.457 RESID 64 (A): CA 54.615 54.615 55.015 -0.400 RESID 64 (A): CB 18.000 18.000 18.112 -0.112 RESID 64 (A): H 7.859 7.859 8.239 -0.380 RESID 65 (L): N 120.287 120.287 114.603 5.684 RESID 65 (L): HA 4.062 4.062 4.326 -0.264 RESID 65 (L): C 178.191 178.191 179.000 -0.809 RESID 65 (L): CA 58.019 58.019 56.555 1.464 RESID 65 (L): CB 41.238 41.238 41.847 -0.609 RESID 65 (L): H 8.022 8.022 7.684 0.338 RESID 66 (L): N 118.738 118.738 121.476 -2.738 RESID 66 (L): HA 3.858 3.858 4.003 -0.145 RESID 66 (L): C 178.631 178.631 178.572 0.059 RESID 66 (L): CA 58.346 58.346 57.595 0.751 RESID 66 (L): CB 41.238 41.238 41.796 -0.558 RESID 66 (L): H 8.101 8.101 7.711 0.390 RESID 67 (K): N 117.842 117.842 118.439 -0.597 RESID 67 (K): HA 3.982 3.982 4.083 -0.101 RESID 67 (K): C 179.263 179.263 178.093 1.170 RESID 67 (K): CA 59.797 59.797 58.656 1.141 RESID 67 (K): CB 32.207 32.207 32.089 0.118 RESID 67 (K): H 8.010 8.010 7.963 0.047 RESID 68 (Q): N 118.875 118.875 117.167 1.708 RESID 68 (Q): HA 4.056 4.056 4.250 -0.194 RESID 68 (Q): C 179.071 179.071 177.505 1.566 RESID 68 (Q): CA 59.073 59.073 58.221 0.852 RESID 68 (Q): CB 28.611 28.611 29.008 -0.397 RESID 68 (Q): H 7.809 7.809 8.192 -0.383 RESID 69 (I): N 120.377 120.377 121.356 -0.979 RESID 69 (I): HA 3.530 3.530 3.898 -0.368 RESID 69 (I): C 177.421 177.421 178.086 -0.665 RESID 69 (I): CA 65.878 65.878 64.916 0.962 RESID 69 (I): CB 37.584 37.584 37.644 -0.060 RESID 69 (I): H 8.481 8.481 7.480 1.001 RESID 70 (K): N 117.873 117.873 116.671 1.202 RESID 70 (K): HA 3.960 3.960 4.253 -0.293 RESID 70 (K): C 178.053 178.053 178.046 0.007 RESID 70 (K): CA 57.088 57.088 57.361 -0.273 RESID 70 (K): CB 31.212 31.212 31.866 -0.654 RESID 70 (K): H 8.220 8.220 7.994 0.226 RESID 71 (Q): N 116.315 116.315 117.907 -1.592 RESID 71 (Q): HA 3.992 3.992 4.256 -0.264 RESID 71 (Q): C 177.366 177.366 177.678 -0.312 RESID 71 (Q): CA 58.190 58.190 57.465 0.725 RESID 71 (Q): CB 28.665 28.665 29.048 -0.383 RESID 71 (Q): H 7.601 7.601 7.658 -0.057 RESID 72 (R): N 116.530 116.530 117.538 -1.008 RESID 72 (R): HA 4.030 4.030 4.254 -0.224 RESID 72 (R): C 175.826 175.826 176.636 -0.810 RESID 72 (R): CA 57.222 57.222 57.209 0.014 RESID 72 (R): CB 31.802 31.802 32.223 -0.421 RESID 72 (R): H 7.301 7.301 8.149 -0.848 RESID 73 (H): N 116.755 116.755 117.150 -0.395 RESID 73 (H): HA 4.960 4.960 5.017 -0.057 RESID 73 (H): CA 53.218 53.218 53.570 -0.352 RESID 73 (H): CB 30.562 30.562 30.168 0.394 RESID 73 (H): H 8.331 8.331 7.955 0.376 RESID 74 (P): HA 4.499 4.499 4.359 0.140 RESID 74 (P): C 178.466 178.466 177.886 0.580 RESID 74 (P): CA 65.113 65.113 65.237 -0.124 RESID 74 (P): CB 32.095 32.095 32.164 -0.069 RESID 75 (M): N 114.814 114.814 113.717 1.097 RESID 75 (M): HA 4.567 4.567 4.469 0.098 RESID 75 (M): C 176.046 176.046 175.738 0.308 RESID 75 (M): CA 54.266 54.266 55.698 -1.432 RESID 75 (M): CB 31.288 31.288 31.937 -0.649 RESID 75 (M): H 8.623 8.623 7.780 0.843 RESID 76 (L): N 125.533 125.533 123.610 1.923 RESID 76 (L): HA 4.305 4.305 4.741 -0.436 RESID 76 (L): CA 53.112 53.112 51.256 1.856 RESID 76 (L): CB 43.685 43.685 44.475 -0.790 RESID 76 (L): H 7.337 7.337 7.134 0.203 RESID 77 (P): HA 4.446 4.446 4.551 -0.105 RESID 77 (P): C 174.974 174.974 175.556 -0.582 RESID 77 (P): CA 62.827 62.827 62.702 0.125 RESID 77 (P): CB 31.722 31.722 31.986 -0.264 RESID 78 (V): N 123.779 123.779 123.091 0.688 RESID 78 (V): HA 5.024 5.024 4.721 0.303 RESID 78 (V): C 175.441 175.441 175.320 0.121 RESID 78 (V): CA 60.193 60.193 60.604 -0.411 RESID 78 (V): CB 34.294 34.294 35.476 -1.182 RESID 78 (V): H 8.317 8.317 8.138 0.179 RESID 79 (I): N 128.334 128.334 121.725 6.609 RESID 79 (I): HA 4.481 4.481 4.804 -0.323 RESID 79 (I): C 174.479 174.479 175.084 -0.605 RESID 79 (I): CA 59.522 59.522 59.897 -0.375 RESID 79 (I): CB 39.963 39.963 41.666 -1.703 RESID 79 (I): H 9.292 9.292 8.815 0.477 RESID 80 (I): N 127.023 127.023 125.207 1.816 RESID 80 (I): HA 4.859 4.859 4.361 0.498 RESID 80 (I): C 175.029 175.029 175.113 -0.084 RESID 80 (I): CA 58.157 58.157 59.683 -1.526 RESID 80 (I): CB 37.944 37.944 39.481 -1.537 RESID 80 (I): H 7.938 7.938 8.856 -0.918 RESID 81 (M): N 127.255 127.255 124.427 2.828 RESID 81 (M): HA 5.521 5.521 5.599 -0.078 RESID 81 (M): C 174.534 174.534 175.673 -1.139 RESID 81 (M): CA 53.513 53.513 54.788 -1.275 RESID 81 (M): CB 35.483 35.483 35.559 -0.076 RESID 81 (M): H 8.801 8.801 8.251 0.550 RESID 82 (T): N 112.857 112.857 117.012 -4.155 RESID 82 (T): HA 4.914 4.914 4.389 0.525 RESID 82 (T): C 172.581 172.581 173.231 -0.650 RESID 82 (T): CA 59.561 59.561 62.453 -2.892 RESID 82 (T): CB 69.989 69.989 69.638 0.351 RESID 82 (T): H 7.623 7.623 8.550 -0.927 RESID 83 (A): N 129.541 129.541 123.668 5.873 RESID 83 (A): HA 4.708 4.708 3.911 0.797 RESID 83 (A): CA 52.538 52.538 52.776 -0.238 RESID 83 (A): CB 19.147 19.147 17.998 1.149 RESID 83 (A): H 9.149 9.149 7.808 1.341 RESID 84 (H): HA 4.272 4.272 4.203 0.069 RESID 84 (H): CA 59.700 59.700 56.522 3.178 RESID 84 (H): CB 30.018 30.018 28.293 1.725 RESID 85 (S): N 112.633 112.633 117.692 -5.059 RESID 85 (S): HA 4.198 4.198 4.048 0.150 RESID 85 (S): C 174.506 174.506 173.719 0.787 RESID 85 (S): CA 59.823 59.823 60.499 -0.676 RESID 85 (S): CB 62.693 62.693 62.843 -0.150 RESID 85 (S): H 8.224 8.224 8.665 -0.441 RESID 86 (D): N 120.886 120.886 124.503 -3.617 RESID 86 (D): HA 4.936 4.936 4.397 0.539 RESID 86 (D): C 175.881 175.881 176.966 -1.085 RESID 86 (D): CA 53.934 53.934 55.479 -1.545 RESID 86 (D): CB 42.003 42.003 40.756 1.247 RESID 86 (D): H 7.608 7.608 8.256 -0.648 RESID 87 (L): N 121.913 121.913 121.475 0.438 RESID 87 (L): HA 3.919 3.919 3.715 0.204 RESID 87 (L): C 177.586 177.586 177.780 -0.194 RESID 87 (L): CA 57.837 57.837 58.015 -0.178 RESID 87 (L): CB 42.315 42.315 41.795 0.520 RESID 87 (L): H 7.498 7.498 7.579 -0.081 RESID 88 (D): N 117.621 117.621 117.950 -0.329 RESID 88 (D): HA 4.272 4.272 4.246 0.026 RESID 88 (D): C 178.246 178.246 177.341 0.905 RESID 88 (D): CA 56.810 56.810 57.073 -0.263 RESID 88 (D): CB 40.134 40.134 40.561 -0.427 RESID 88 (D): H 8.322 8.322 8.641 -0.319 RESID 89 (A): N 122.874 122.874 119.984 2.890 RESID 89 (A): HA 4.094 4.094 4.379 -0.285 RESID 89 (A): C 179.346 179.346 178.992 0.354 RESID 89 (A): CA 54.153 54.153 54.249 -0.096 RESID 89 (A): CB 18.261 18.261 18.732 -0.471 RESID 89 (A): H 7.838 7.838 7.488 0.350 RESID 90 (A): N 121.673 121.673 121.713 -0.040 RESID 90 (A): HA 3.933 3.933 4.358 -0.425 RESID 90 (A): C 178.686 178.686 180.100 -1.414 RESID 90 (A): CA 54.663 54.663 54.133 0.530 RESID 90 (A): CB 18.382 18.382 18.352 0.030 RESID 90 (A): H 7.896 7.896 7.498 0.398 RESID 91 (V): N 117.749 117.749 119.505 -1.756 RESID 91 (V): HA 3.612 3.612 3.992 -0.380 RESID 91 (V): C 178.411 178.411 177.541 0.870 RESID 91 (V): CA 65.181 65.181 66.211 -1.030 RESID 91 (V): CB 31.637 31.637 31.645 -0.008 RESID 91 (V): H 8.098 8.098 8.645 -0.546 RESID 92 (S): N 114.942 114.942 114.467 0.475 RESID 92 (S): HA 4.231 4.231 4.414 -0.183 RESID 92 (S): C 175.826 175.826 175.436 0.390 RESID 92 (S): CA 60.649 60.649 59.994 0.655 RESID 92 (S): CB 63.063 63.063 64.044 -0.981 RESID 92 (S): H 7.825 7.825 8.308 -0.483 RESID 93 (A): N 122.580 122.580 123.417 -0.837 RESID 93 (A): HA 4.057 4.057 4.225 -0.168 RESID 93 (A): C 178.906 178.906 179.576 -0.670 RESID 93 (A): CA 54.317 54.317 54.590 -0.273 RESID 93 (A): CB 18.297 18.297 18.738 -0.441 RESID 93 (A): H 7.861 7.861 7.626 0.235 RESID 94 (Y): N 118.447 118.447 120.639 -2.192 RESID 94 (Y): HA 4.492 4.492 4.294 0.198 RESID 94 (Y): C 177.393 177.393 177.441 -0.048 RESID 94 (Y): CA 59.251 59.251 59.838 -0.587 RESID 94 (Y): CB 38.434 38.434 38.414 0.020 RESID 94 (Y): H 8.150 8.150 7.906 0.244 RESID 95 (Q): N 119.787 119.787 116.082 3.705 RESID 95 (Q): HA 4.043 4.043 4.066 -0.023 RESID 95 (Q): C 176.981 176.981 176.627 0.354 RESID 95 (Q): CA 57.466 57.466 56.958 0.508 RESID 95 (Q): CB 28.089 28.089 27.738 0.351 RESID 95 (Q): H 8.271 8.271 8.049 0.222 RESID 96 (Q): N 117.878 117.878 118.449 -0.571 RESID 96 (Q): HA 4.345 4.345 4.245 0.100 RESID 96 (Q): C 175.854 175.854 176.118 -0.264 RESID 96 (Q): CA 56.171 56.171 55.904 0.267 RESID 96 (Q): CB 28.475 28.475 28.087 0.388 RESID 96 (Q): H 7.944 7.944 7.693 0.251 RESID 97 (G): N 106.670 106.670 105.633 1.037 RESID 97 (G): C 174.231 174.231 173.001 1.230 RESID 97 (G): CA 45.486 45.486 44.731 0.755 RESID 97 (G): H 7.949 7.949 7.809 0.140 RESID 98 (A): N 122.898 122.898 121.412 1.486 RESID 98 (A): HA 4.375 4.375 4.456 -0.081 RESID 98 (A): C 175.991 175.991 175.502 0.489 RESID 98 (A): CA 52.168 52.168 49.959 2.209 RESID 98 (A): CB 18.969 18.969 20.161 -1.192 RESID 98 (A): H 7.808 7.808 7.162 0.646 RESID 99 (F): N 123.484 123.484 119.088 4.396 RESID 99 (F): HA 4.350 4.350 4.424 -0.074 RESID 99 (F): CA 59.456 59.456 57.745 1.711 RESID 99 (F): CB 40.440 40.440 41.234 -0.794 RESID 99 (F): H 7.704 7.704 8.277 -0.573 RESID 100 (D): HA 4.504 4.504 3.941 0.563 RESID 100 (D): CA 52.482 52.482 54.351 -1.869 RESID 100 (D): CB 44.200 44.200 40.427 3.773 RESID 101 (Y): N 118.148 118.148 121.374 -3.226 RESID 101 (Y): HA 5.448 5.448 4.532 0.916 RESID 101 (Y): C 173.159 173.159 174.444 -1.285 RESID 101 (Y): CA 55.987 55.987 57.225 -1.238 RESID 101 (Y): CB 41.898 41.898 38.972 2.926 RESID 101 (Y): H 9.546 9.546 7.373 2.173 RESID 102 (L): N 124.100 124.100 119.192 4.908 RESID 102 (L): HA 4.720 4.720 5.127 -0.406 RESID 102 (L): CA 50.499 50.499 51.660 -1.161 RESID 102 (L): CB 45.061 45.061 46.080 -1.019 RESID 102 (L): H 8.901 8.901 8.897 0.004 RESID 103 (P): HA 4.893 4.893 4.482 0.410 RESID 103 (P): C 175.524 175.524 175.422 0.102 RESID 103 (P): CA 61.885 61.885 62.558 -0.673 RESID 103 (P): CB 31.807 31.807 32.356 -0.549 RESID 104 (K): N 118.848 118.848 121.636 -2.788 RESID 104 (K): HA 4.513 4.513 4.849 -0.336 RESID 104 (K): CA 53.218 53.218 53.421 -0.203 RESID 104 (K): CB 34.744 34.744 33.111 1.633 RESID 104 (K): H 8.279 8.279 7.948 0.331 RESID 105 (P): HA 4.299 4.299 4.524 -0.225 RESID 105 (P): C 175.001 175.001 175.384 -0.383 RESID 105 (P): CA 62.394 62.394 62.569 -0.175 RESID 105 (P): CB 34.095 34.095 32.309 1.786 RESID 106 (F): N 116.607 116.607 114.432 2.175 RESID 106 (F): HA 5.170 5.170 4.791 0.379 RESID 106 (F): C 175.221 175.221 173.874 1.347 RESID 106 (F): CA 53.435 53.435 55.668 -2.233 RESID 106 (F): CB 40.400 40.400 40.893 -0.493 RESID 106 (F): H 7.457 7.457 7.486 -0.029 RESID 107 (D): N 122.214 122.214 122.726 -0.512 RESID 107 (D): HA 4.832 4.832 5.010 -0.178 RESID 107 (D): C 177.778 177.778 176.997 0.781 RESID 107 (D): CA 53.242 53.242 53.643 -0.401 RESID 107 (D): CB 42.597 42.597 41.201 1.396 RESID 107 (D): H 9.022 9.022 8.759 0.263 RESID 108 (I): N 127.706 127.706 125.416 2.290 RESID 108 (I): HA 3.965 3.965 3.768 0.197 RESID 108 (I): C 176.046 176.046 177.106 -1.060 RESID 108 (I): CA 62.989 62.989 64.938 -1.949 RESID 108 (I): CB 37.754 37.754 38.028 -0.273 RESID 108 (I): H 8.860 8.860 8.819 0.041 RESID 109 (D): N 120.058 120.058 118.718 1.340 RESID 109 (D): HA 4.388 4.388 4.405 -0.017 RESID 109 (D): C 179.786 179.786 179.067 0.719 RESID 109 (D): CA 57.494 57.494 57.751 -0.257 RESID 109 (D): CB 40.054 40.054 39.978 0.076 RESID 109 (D): H 8.079 8.079 8.636 -0.557 RESID 110 (E): N 121.559 121.559 119.890 1.669 RESID 110 (E): HA 4.068 4.068 4.308 -0.240 RESID 110 (E): C 179.043 179.043 178.355 0.688 RESID 110 (E): CA 58.826 58.826 58.152 0.674 RESID 110 (E): CB 29.343 29.343 29.694 -0.351 RESID 110 (E): H 8.012 8.012 7.974 0.038 RESID 111 (A): N 122.267 122.267 123.231 -0.964 RESID 111 (A): HA 3.754 3.754 4.060 -0.306 RESID 111 (A): C 178.493 178.493 179.403 -0.910 RESID 111 (A): CA 55.172 55.172 55.252 -0.080 RESID 111 (A): CB 18.382 18.382 18.231 0.151 RESID 111 (A): H 7.897 7.897 8.504 -0.607 RESID 112 (V): N 116.527 116.527 118.329 -1.802 RESID 112 (V): HA 3.167 3.167 3.535 -0.368 RESID 112 (V): C 177.201 177.201 177.941 -0.740 RESID 112 (V): CA 67.145 67.145 66.518 0.627 RESID 112 (V): CB 31.552 31.552 31.637 -0.085 RESID 112 (V): H 8.018 8.018 8.175 -0.157 RESID 113 (A): N 119.895 119.895 120.989 -1.094 RESID 113 (A): HA 4.138 4.138 4.218 -0.081 RESID 113 (A): CA 54.832 54.832 54.440 0.392 RESID 113 (A): CB 17.872 17.872 18.550 -0.678 RESID 113 (A): H 7.673 7.673 7.484 0.189 RESID 114 (L): N 120.650 120.650 120.485 0.165 RESID 114 (L): HA 4.083 4.083 4.159 -0.076 RESID 114 (L): C 178.466 178.466 178.102 0.364 RESID 114 (L): CA 58.020 58.020 57.735 0.285 RESID 114 (L): CB 41.833 41.833 42.058 -0.225 RESID 114 (L): H 7.840 7.840 7.795 0.045 RESID 115 (V): N 119.480 119.480 116.661 2.819 RESID 115 (V): HA 3.212 3.212 3.710 -0.498 RESID 115 (V): C 177.448 177.448 177.188 0.260 RESID 115 (V): CA 67.201 67.201 64.728 2.473 RESID 115 (V): CB 30.672 30.672 31.790 -1.118 RESID 115 (V): H 7.824 7.824 7.792 0.032 RESID 116 (E): N 117.473 117.473 120.454 -2.981 RESID 116 (E): HA 3.789 3.789 3.872 -0.083 RESID 116 (E): C 179.566 179.566 178.754 0.812 RESID 116 (E): CA 59.930 59.930 60.242 -0.312 RESID 116 (E): CB 29.096 29.096 29.356 -0.260 RESID 116 (E): H 8.465 8.465 7.554 0.911 RESID 117 (R): N 120.128 120.128 116.724 3.404 RESID 117 (R): HA 4.064 4.064 4.153 -0.089 RESID 117 (R): C 178.438 178.438 177.420 1.018 RESID 117 (R): CA 59.278 59.278 58.394 0.884 RESID 117 (R): CB 30.277 30.277 29.732 0.545 RESID 117 (R): H 8.012 8.012 7.877 0.135 RESID 118 (A): N 122.270 122.270 121.224 1.046 RESID 118 (A): HA 3.456 3.456 4.052 -0.596 RESID 118 (A): C 178.741 178.741 178.426 0.315 RESID 118 (A): CA 54.578 54.578 53.557 1.021 RESID 118 (A): CB 18.158 18.158 19.237 -1.079 RESID 118 (A): H 7.958 7.958 7.514 0.444 RESID 119 (I): N 115.269 115.269 117.425 -2.156 RESID 119 (I): HA 3.728 3.728 4.018 -0.289 RESID 119 (I): C 177.366 177.366 178.173 -0.807 RESID 119 (I): CA 63.669 63.669 64.496 -0.827 RESID 119 (I): CB 37.798 37.798 38.649 -0.851 RESID 119 (I): H 7.753 7.753 7.806 -0.053 RESID 120 (S): N 115.135 115.135 115.521 -0.386 RESID 120 (S): HA 4.275 4.275 4.082 0.193 RESID 120 (S): C 175.084 175.084 175.008 0.076 RESID 120 (S): CA 59.816 59.816 61.039 -1.223 RESID 120 (S): CB 63.380 63.380 63.055 0.325 RESID 120 (S): H 7.816 7.816 8.348 -0.532 RESID 121 (H): N 119.908 119.908 117.671 2.237 RESID 121 (H): HA 4.422 4.422 4.155 0.267 RESID 121 (H): C 175.029 175.029 175.940 -0.911 RESID 121 (H): CA 57.236 57.236 58.304 -1.068 RESID 121 (H): CB 29.428 29.428 29.489 -0.061 RESID 121 (H): H 7.910 7.910 7.906 0.004 RESID 122 (Y): N 118.880 118.880 115.825 3.055 RESID 122 (Y): HA 4.426 4.426 4.646 -0.220 RESID 122 (Y): C 175.276 175.276 176.197 -0.921 RESID 122 (Y): CA 58.449 58.449 58.630 -0.181 RESID 122 (Y): CB 38.604 38.604 39.713 -1.109 RESID 122 (Y): H 7.766 7.766 7.791 -0.025 RESID 123 (Q): N 121.479 121.479 118.393 3.086 RESID 123 (Q): HA 4.270 4.270 4.459 -0.189 RESID 123 (Q): C 174.534 174.534 175.343 -0.809 RESID 123 (Q): CA 55.512 55.512 55.060 0.452 RESID 123 (Q): CB 29.768 29.768 29.233 0.535 RESID 123 (Q): H 7.878 7.878 7.851 0.027 N HA C CA CB H RESID 3 (R): 1.111 0.207 -0.444 -1.101 0.996 0.797 RESID 4 (G): -0.696 ----- -2.082 1.077 ----- 0.144 RESID 5 (I): -2.295 0.674 0.259 -0.942 0.191 1.262 RESID 6 (V): 3.013 -0.123 -1.194 -1.240 0.761 1.197 RESID 7 (W): -0.913 1.186 -0.390 -1.579 1.358 -0.159 RESID 8 (V): 4.022 0.602 0.010 -1.099 -0.034 -0.798 RESID 9 (V): 3.605 0.337 -0.376 -1.091 -2.459 0.630 RESID 10 (D): -2.753 -0.490 0.195 1.497 0.156 -0.261 RESID 11 (D): 9.373 -0.359 0.481 2.726 -0.207 0.475 RESID 12 (D): 2.756 -0.281 0.450 0.310 -2.605 1.107 RESID 13 (S): 6.132 -0.533 0.079 -0.432 -0.796 0.031 RESID 14 (S): 2.164 -0.078 -0.323 0.683 -0.328 -0.011 RESID 15 (I): 1.484 0.076 0.036 -2.637 -1.099 -0.999 RESID 16 (R): -1.726 -0.578 -0.660 2.893 0.259 0.031 RESID 17 (W): -5.978 0.065 ----- -0.253 -0.315 0.267 RESID 18 (V): -2.535 1.011 1.463 -0.175 0.196 -0.563 RESID 19 (L): 2.018 -0.140 -1.206 0.518 0.137 0.486 RESID 20 (E): 0.289 -0.254 -0.168 1.642 -0.817 0.267 RESID 21 (R): -2.823 -0.058 1.264 -0.123 0.623 -0.202 RESID 22 (A): -0.456 0.031 1.409 -0.033 1.139 0.200 RESID 23 (L): -0.006 -0.353 -0.507 1.594 -2.359 1.138 RESID 24 (A): -0.969 0.559 4.253 0.141 -0.685 0.234 RESID 25 (G): 2.537 ----- -0.026 1.330 ----- 0.048 RESID 26 (A): -1.866 -0.187 -0.526 -0.987 -1.531 -0.544 RESID 27 (G): 0.126 ----- 1.479 -0.237 ----- -0.014 RESID 28 (L): 1.158 -0.194 -0.580 0.205 -2.231 0.349 RESID 29 (T): 1.427 0.181 -0.963 -1.705 -0.052 0.027 RESID 30 (C): 5.186 0.624 -0.157 -1.839 -0.165 0.345 RESID 31 (T): 2.667 0.155 -0.720 -0.309 1.400 0.147 RESID 32 (T): -1.743 -0.067 -1.188 -0.966 0.767 0.164 RESID 33 (F): -6.740 -0.133 -0.834 0.050 0.665 -0.131 RESID 34 (E): 0.454 -0.500 0.347 0.273 2.541 0.202 RESID 35 (N): -8.310 0.105 -0.695 -2.035 1.456 -0.837 RESID 36 (G): -2.089 ----- -0.958 1.061 ----- 0.435 RESID 37 (N): 0.099 -0.199 2.577 1.506 -0.909 0.276 RESID 38 (E): 1.467 -0.067 1.704 0.177 1.260 -0.765 RESID 39 (V): 0.885 -0.290 -0.581 -0.026 -0.632 -0.272 RESID 40 (L): -2.323 -0.041 1.479 -0.092 -0.306 0.397 RESID 41 (A): 0.366 -0.013 0.881 0.218 -0.114 -0.116 RESID 42 (A): 0.114 0.044 0.043 0.432 1.416 0.316 RESID 43 (L): 0.587 1.199 -1.508 -1.985 1.556 0.259 RESID 44 (A): 0.588 0.044 0.059 0.371 0.111 -0.410 RESID 45 (S): -6.307 0.359 -2.943 -2.072 1.354 -0.374 RESID 46 (K): 6.148 -0.003 -2.949 -0.741 1.536 0.268 RESID 47 (T): -2.731 0.286 ----- -3.956 2.801 -0.104 RESID 48 (P): ----- 0.019 -2.181 -1.345 -1.288 ----- RESID 49 (D): -2.981 -0.323 0.314 2.253 -0.894 0.659 RESID 50 (V): -4.102 -0.210 -1.267 -1.356 0.006 0.102 RESID 51 (L): 1.500 -0.196 -1.852 0.089 -0.082 0.106 RESID 52 (L): 5.731 0.575 -0.935 0.344 2.260 0.389 RESID 53 (S): -2.514 1.186 0.949 -3.682 2.054 0.697 RESID 54 (D): 5.394 0.193 1.038 1.663 -1.928 -0.650 RESID 55 (I): -1.253 -0.065 0.835 0.938 0.985 -0.117 RESID 56 (R): 1.893 0.021 0.914 -0.702 0.000 -0.020 RESID 57 (M): 4.207 -0.147 ----- 1.010 0.714 0.129 RESID 58 (P): ----- -0.132 -0.595 0.447 -0.796 ----- RESID 59 (G): 3.178 ----- -0.911 -0.058 ----- 0.199 RESID 60 (M): -3.299 0.057 -1.577 -0.628 0.922 -0.099 RESID 61 (D): 0.595 0.001 -0.644 -0.433 -0.060 -0.074 RESID 62 (G): 2.037 ----- -0.717 0.283 ----- 0.334 RESID 63 (L): 0.402 -0.404 0.088 1.128 0.682 0.034 RESID 64 (A): -0.736 -0.009 1.457 -0.400 -0.112 -0.380 RESID 65 (L): 5.684 -0.264 -0.809 1.464 -0.609 0.338 RESID 66 (L): -2.738 -0.145 0.059 0.751 -0.558 0.390 RESID 67 (K): -0.597 -0.101 1.170 1.141 0.118 0.047 RESID 68 (Q): 1.708 -0.194 1.566 0.852 -0.397 -0.383 RESID 69 (I): -0.979 -0.368 -0.665 0.962 -0.060 1.001 RESID 70 (K): 1.202 -0.293 0.007 -0.273 -0.654 0.226 RESID 71 (Q): -1.592 -0.264 -0.312 0.725 -0.383 -0.057 RESID 72 (R): -1.008 -0.224 -0.810 0.014 -0.421 -0.848 RESID 73 (H): -0.395 -0.057 ----- -0.352 0.394 0.376 RESID 74 (P): ----- 0.140 0.580 -0.124 -0.069 ----- RESID 75 (M): 1.097 0.098 0.308 -1.432 -0.649 0.843 RESID 76 (L): 1.923 -0.436 ----- 1.856 -0.790 0.203 RESID 77 (P): ----- -0.105 -0.582 0.125 -0.264 ----- RESID 78 (V): 0.688 0.303 0.121 -0.411 -1.182 0.179 RESID 79 (I): 6.609 -0.323 -0.605 -0.375 -1.703 0.477 RESID 80 (I): 1.816 0.498 -0.084 -1.526 -1.537 -0.918 RESID 81 (M): 2.828 -0.078 -1.139 -1.275 -0.076 0.550 RESID 82 (T): -4.155 0.525 -0.650 -2.892 0.351 -0.927 RESID 83 (A): 5.873 0.797 ----- -0.238 1.149 1.341 RESID 84 (H): ----- 0.069 ----- 3.178 1.725 ----- RESID 85 (S): -5.059 0.150 0.787 -0.676 -0.150 -0.441 RESID 86 (D): -3.617 0.539 -1.085 -1.545 1.247 -0.648 RESID 87 (L): 0.438 0.204 -0.194 -0.178 0.520 -0.081 RESID 88 (D): -0.329 0.026 0.905 -0.263 -0.427 -0.319 RESID 89 (A): 2.890 -0.285 0.354 -0.096 -0.471 0.350 RESID 90 (A): -0.040 -0.425 -1.414 0.530 0.030 0.398 RESID 91 (V): -1.756 -0.380 0.870 -1.030 -0.008 -0.546 RESID 92 (S): 0.475 -0.183 0.390 0.655 -0.981 -0.483 RESID 93 (A): -0.837 -0.168 -0.670 -0.273 -0.441 0.235 RESID 94 (Y): -2.192 0.198 -0.048 -0.587 0.020 0.244 RESID 95 (Q): 3.705 -0.023 0.354 0.508 0.351 0.222 RESID 96 (Q): -0.571 0.100 -0.264 0.267 0.388 0.251 RESID 97 (G): 1.037 ----- 1.230 0.755 ----- 0.140 RESID 98 (A): 1.486 -0.081 0.489 2.209 -1.192 0.646 RESID 99 (F): 4.396 -0.074 ----- 1.711 -0.794 -0.573 RESID 100 (D): ----- 0.563 ----- -1.869 3.773 ----- RESID 101 (Y): -3.226 0.916 -1.285 -1.238 2.926 2.173 RESID 102 (L): 4.908 -0.406 ----- -1.161 -1.019 0.004 RESID 103 (P): ----- 0.410 0.102 -0.673 -0.549 ----- RESID 104 (K): -2.788 -0.336 ----- -0.203 1.633 0.331 RESID 105 (P): ----- -0.225 -0.383 -0.175 1.786 ----- RESID 106 (F): 2.175 0.379 1.347 -2.233 -0.493 -0.029 RESID 107 (D): -0.512 -0.178 0.781 -0.401 1.396 0.263 RESID 108 (I): 2.290 0.197 -1.060 -1.949 -0.273 0.041 RESID 109 (D): 1.340 -0.017 0.719 -0.257 0.076 -0.557 RESID 110 (E): 1.669 -0.240 0.688 0.674 -0.351 0.038 RESID 111 (A): -0.964 -0.306 -0.910 -0.080 0.151 -0.607 RESID 112 (V): -1.802 -0.368 -0.740 0.627 -0.085 -0.157 RESID 113 (A): -1.094 -0.081 ----- 0.392 -0.678 0.189 RESID 114 (L): 0.165 -0.076 0.364 0.285 -0.225 0.045 RESID 115 (V): 2.819 -0.498 0.260 2.473 -1.118 0.032 RESID 116 (E): -2.981 -0.083 0.812 -0.312 -0.260 0.911 RESID 117 (R): 3.404 -0.089 1.018 0.884 0.545 0.135 RESID 118 (A): 1.046 -0.596 0.315 1.021 -1.079 0.444 RESID 119 (I): -2.156 -0.289 -0.807 -0.827 -0.851 -0.053 RESID 120 (S): -0.386 0.193 0.076 -1.223 0.325 -0.532 RESID 121 (H): 2.237 0.267 -0.911 -1.068 -0.061 0.004 RESID 122 (Y): 3.055 -0.220 -0.921 -0.181 -1.109 -0.025 RESID 123 (Q): 3.086 -0.189 -0.809 0.452 0.535 0.027 DATA CS_STAT_INFO N RMS: 3.027 ppm Count: 113 Average Difference: -0.415 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 129 Average Difference: -0.027 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 109 Average Difference: 0.092 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 122 Average Difference: 0.100 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 115 Average Difference: -0.064 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 113 Average Difference: -0.099 +/- 0.516 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.605 -0.172 RESID 2 (Q): CA 55.564 55.564 55.415 0.149 RESID 2 (Q): CB 29.600 29.600 27.005 2.595 RESID 3 (R): N 121.252 121.252 119.273 1.979 RESID 3 (R): HA 4.365 4.365 4.136 0.229 RESID 3 (R): C 175.634 175.634 176.577 -0.943 RESID 3 (R): CA 55.991 55.991 56.876 -0.885 RESID 3 (R): CB 31.297 31.297 30.085 1.212 RESID 3 (R): H 8.429 8.429 7.788 0.641 RESID 4 (G): N 107.663 107.663 107.911 -0.248 RESID 4 (G): C 171.041 171.041 173.346 -2.305 RESID 4 (G): CA 45.316 45.316 44.509 0.807 RESID 4 (G): H 7.963 7.963 7.802 0.161 RESID 5 (I): N 122.603 122.603 125.008 -2.405 RESID 5 (I): HA 4.699 4.699 4.007 0.692 RESID 5 (I): C 175.359 175.359 175.066 0.293 RESID 5 (I): CA 60.610 60.610 61.806 -1.196 RESID 5 (I): CB 39.576 39.576 39.365 0.211 RESID 5 (I): H 9.610 9.610 8.189 1.421 RESID 6 (V): N 127.905 127.905 124.429 3.476 RESID 6 (V): HA 4.812 4.812 4.969 -0.157 RESID 6 (V): C 174.204 174.204 175.220 -1.016 RESID 6 (V): CA 59.559 59.559 60.403 -0.844 RESID 6 (V): CB 34.526 34.526 34.512 0.014 RESID 6 (V): H 9.090 9.090 7.914 1.176 RESID 7 (W): N 127.467 127.467 127.065 0.402 RESID 7 (W): HA 6.454 6.454 5.152 1.302 RESID 7 (W): C 175.056 175.056 175.175 -0.119 RESID 7 (W): CA 52.878 52.878 54.400 -1.522 RESID 7 (W): CB 33.134 33.134 31.696 1.438 RESID 7 (W): H 8.497 8.497 8.190 0.307 RESID 8 (V): N 122.068 122.068 119.913 2.155 RESID 8 (V): HA 5.086 5.086 4.562 0.524 RESID 8 (V): C 173.874 173.874 174.541 -0.667 RESID 8 (V): CA 60.486 60.486 60.940 -0.453 RESID 8 (V): CB 35.715 35.715 34.315 1.400 RESID 8 (V): H 8.583 8.583 9.233 -0.650 RESID 9 (V): N 127.733 127.733 123.160 4.573 RESID 9 (V): HA 4.961 4.961 4.512 0.449 RESID 9 (V): C 173.131 173.131 173.510 -0.379 RESID 9 (V): CA 59.675 59.675 61.620 -1.945 RESID 9 (V): CB 32.911 32.911 35.288 -2.377 RESID 9 (V): H 9.107 9.107 7.930 1.177 RESID 10 (D): N 124.306 124.306 127.217 -2.911 RESID 10 (D): HA 4.569 4.569 4.875 -0.306 RESID 10 (D): C 175.029 175.029 174.840 0.189 RESID 10 (D): CA 54.747 54.747 54.904 -0.157 RESID 10 (D): CB 44.109 44.109 42.109 2.000 RESID 10 (D): H 7.775 7.775 8.807 -1.032 RESID 11 (D): N 126.714 126.714 118.436 8.278 RESID 11 (D): HA 4.535 4.535 4.687 -0.152 RESID 11 (D): C 175.689 175.689 174.672 1.017 RESID 11 (D): CA 55.718 55.718 54.378 1.340 RESID 11 (D): CB 42.074 42.074 42.513 -0.439 RESID 11 (D): H 9.033 9.033 8.413 0.620 RESID 12 (D): N 121.877 121.877 120.431 1.446 RESID 12 (D): HA 4.646 4.646 4.873 -0.227 RESID 12 (D): C 177.036 177.036 177.339 -0.303 RESID 12 (D): CA 53.303 53.303 54.045 -0.742 RESID 12 (D): CB 41.164 41.164 43.019 -1.855 RESID 12 (D): H 9.570 9.570 7.970 1.600 RESID 13 (S): N 123.799 123.799 118.320 5.479 RESID 13 (S): HA 3.761 3.761 4.265 -0.504 RESID 13 (S): C 176.156 176.156 176.210 -0.054 RESID 13 (S): CA 61.186 61.186 61.301 -0.115 RESID 13 (S): CB 62.749 62.749 63.552 -0.803 RESID 13 (S): H 8.850 8.850 8.723 0.127 RESID 14 (S): N 119.123 119.123 119.190 -0.067 RESID 14 (S): HA 4.361 4.361 4.274 0.087 RESID 14 (S): C 176.404 176.404 176.798 -0.394 RESID 14 (S): CA 61.730 61.730 61.949 -0.219 RESID 14 (S): CB 62.548 62.548 62.550 -0.002 RESID 14 (S): H 8.531 8.531 8.498 0.033 RESID 15 (I): N 123.637 123.637 119.543 4.094 RESID 15 (I): HA 3.945 3.945 3.800 0.145 RESID 15 (I): C 177.861 177.861 178.199 -0.338 RESID 15 (I): CA 61.200 61.200 64.165 -2.965 RESID 15 (I): CB 35.886 35.886 36.701 -0.815 RESID 15 (I): H 7.206 7.206 8.572 -1.366 RESID 16 (R): N 116.694 116.694 117.800 -1.106 RESID 16 (R): HA 3.723 3.723 4.220 -0.497 RESID 16 (R): C 177.448 177.448 178.455 -1.007 RESID 16 (R): CA 61.573 61.573 59.010 2.563 RESID 16 (R): CB 30.447 30.447 30.347 0.100 RESID 16 (R): H 7.562 7.562 7.523 0.039 RESID 17 (W): N 116.848 116.848 122.595 -5.747 RESID 17 (W): HA 4.471 4.471 4.459 0.012 RESID 17 (W): CA 60.440 60.440 60.587 -0.148 RESID 17 (W): CB 29.292 29.292 29.564 -0.272 RESID 17 (W): H 8.005 8.005 7.425 0.580 RESID 18 (V): N 116.964 116.964 117.112 -0.148 RESID 18 (V): HA 3.675 3.675 2.895 0.780 RESID 18 (V): C 179.181 179.181 176.863 2.318 RESID 18 (V): CA 65.708 65.708 65.763 -0.055 RESID 18 (V): CB 31.637 31.637 30.702 0.935 RESID 18 (V): H 8.110 8.110 8.733 -0.623 RESID 19 (L): N 120.186 120.186 118.624 1.562 RESID 19 (L): HA 4.075 4.075 4.276 -0.201 RESID 19 (L): C 177.778 177.778 178.923 -1.145 RESID 19 (L): CA 57.822 57.822 56.795 1.027 RESID 19 (L): CB 41.781 41.781 42.105 -0.324 RESID 19 (L): H 8.073 8.073 7.581 0.492 RESID 20 (E): N 120.193 120.193 120.849 -0.656 RESID 20 (E): HA 3.941 3.941 3.953 -0.012 RESID 20 (E): C 178.603 178.603 178.791 -0.188 RESID 20 (E): CA 60.610 60.610 60.066 0.544 RESID 20 (E): CB 29.088 29.088 29.804 -0.716 RESID 20 (E): H 8.387 8.387 7.963 0.424 RESID 21 (R): N 116.076 116.076 117.556 -1.480 RESID 21 (R): HA 3.893 3.893 3.897 -0.004 RESID 21 (R): C 179.676 179.676 178.281 1.395 RESID 21 (R): CA 58.449 58.449 58.888 -0.438 RESID 21 (R): CB 29.853 29.853 29.186 0.667 RESID 21 (R): H 7.602 7.602 8.301 -0.699 RESID 22 (A): N 122.405 122.405 121.613 0.792 RESID 22 (A): HA 4.097 4.097 4.122 -0.025 RESID 22 (A): C 180.501 180.501 178.967 1.534 RESID 22 (A): CA 54.578 54.578 54.320 0.258 RESID 22 (A): CB 19.232 19.232 18.140 1.092 RESID 22 (A): H 7.992 7.992 7.786 0.206 RESID 23 (L): N 118.026 118.026 118.425 -0.399 RESID 23 (L): HA 4.001 4.001 4.079 -0.078 RESID 23 (L): C 178.878 178.878 178.810 0.068 RESID 23 (L): CA 57.721 57.721 56.627 1.094 RESID 23 (L): CB 39.655 39.655 41.996 -2.341 RESID 23 (L): H 8.825 8.825 7.393 1.432 RESID 24 (A): N 122.159 122.159 120.846 1.313 RESID 24 (A): HA 4.633 4.633 4.061 0.572 RESID 24 (A): C 183.141 183.141 178.598 4.543 RESID 24 (A): CA 54.747 54.747 54.345 0.402 RESID 24 (A): CB 17.702 17.702 18.645 -0.943 RESID 24 (A): H 8.125 8.125 8.304 -0.179 RESID 25 (G): N 106.891 106.891 105.357 1.534 RESID 25 (G): C 174.286 174.286 174.191 0.095 RESID 25 (G): CA 46.421 46.421 45.009 1.412 RESID 25 (G): H 7.870 7.870 7.944 -0.074 RESID 26 (A): N 121.819 121.819 123.586 -1.767 RESID 26 (A): HA 4.499 4.499 4.607 -0.108 RESID 26 (A): C 176.953 176.953 177.301 -0.348 RESID 26 (A): CA 51.519 51.519 51.278 0.242 RESID 26 (A): CB 18.722 18.722 20.133 -1.411 RESID 26 (A): H 7.285 7.285 7.388 -0.103 RESID 27 (G): N 106.197 106.197 106.785 -0.588 RESID 27 (G): C 173.956 173.956 173.210 0.746 RESID 27 (G): CA 45.316 45.316 44.993 0.323 RESID 27 (G): H 7.824 7.824 8.378 -0.554 RESID 28 (L): N 120.291 120.291 119.065 1.226 RESID 28 (L): HA 4.575 4.575 4.846 -0.271 RESID 28 (L): C 175.881 175.881 176.090 -0.209 RESID 28 (L): CA 53.643 53.643 52.988 0.655 RESID 28 (L): CB 42.485 42.485 44.646 -2.161 RESID 28 (L): H 7.678 7.678 7.184 0.494 RESID 29 (T): N 118.040 118.040 116.540 1.500 RESID 29 (T): HA 4.335 4.335 4.301 0.034 RESID 29 (T): C 173.186 173.186 174.354 -1.168 RESID 29 (T): CA 62.479 62.479 63.685 -1.206 RESID 29 (T): CB 69.465 69.465 69.491 -0.026 RESID 29 (T): H 8.527 8.527 8.573 -0.046 RESID 30 (C): N 128.387 128.387 121.703 6.684 RESID 30 (C): HA 5.943 5.943 5.598 0.345 RESID 30 (C): C 173.846 173.846 174.021 -0.175 RESID 30 (C): CA 56.362 56.362 56.636 -0.274 RESID 30 (C): CB 29.480 29.480 30.749 -1.269 RESID 30 (C): H 8.968 8.968 8.398 0.570 RESID 31 (T): N 126.481 126.481 123.153 3.328 RESID 31 (T): HA 4.433 4.433 4.413 0.020 RESID 31 (T): C 172.609 172.609 173.537 -0.928 RESID 31 (T): CA 61.951 61.951 61.558 0.393 RESID 31 (T): CB 70.567 70.567 69.988 0.579 RESID 31 (T): H 8.614 8.614 8.494 0.120 RESID 32 (T): N 116.418 116.418 118.283 -1.865 RESID 32 (T): HA 5.330 5.330 5.202 0.128 RESID 32 (T): C 172.306 172.306 173.411 -1.105 RESID 32 (T): CA 59.173 59.173 60.640 -1.467 RESID 32 (T): CB 70.917 70.917 69.965 0.952 RESID 32 (T): H 8.299 8.299 8.237 0.062 RESID 33 (F): N 118.067 118.067 125.295 -7.228 RESID 33 (F): HA 4.643 4.643 4.753 -0.110 RESID 33 (F): C 174.341 174.341 176.350 -2.009 RESID 33 (F): CA 56.532 56.532 56.296 0.236 RESID 33 (F): CB 43.309 43.309 41.546 1.763 RESID 33 (F): H 8.890 8.890 8.931 -0.041 RESID 34 (E): N 118.499 118.499 117.199 1.300 RESID 34 (E): HA 4.354 4.354 4.392 -0.038 RESID 34 (E): C 175.414 175.414 175.745 -0.331 RESID 34 (E): CA 56.692 56.692 56.972 -0.280 RESID 34 (E): CB 31.467 31.467 31.002 0.465 RESID 34 (E): H 9.023 9.023 8.734 0.289 RESID 35 (N): N 109.907 109.907 117.440 -7.533 RESID 35 (N): HA 4.781 4.781 4.974 -0.193 RESID 35 (N): C 175.139 175.139 176.676 -1.537 RESID 35 (N): CA 52.146 52.146 52.138 0.008 RESID 35 (N): CB 41.323 41.323 40.260 1.063 RESID 35 (N): H 7.401 7.401 8.124 -0.723 RESID 36 (G): N 106.739 106.739 112.138 -5.399 RESID 36 (G): C 174.616 174.616 175.586 -0.970 RESID 36 (G): CA 47.016 47.016 47.180 -0.164 RESID 36 (G): H 8.877 8.877 8.989 -0.113 RESID 37 (N): N 120.462 120.462 119.187 1.275 RESID 37 (N): HA 4.362 4.362 4.491 -0.129 RESID 37 (N): C 178.686 178.686 177.245 1.441 RESID 37 (N): CA 56.532 56.532 55.988 0.544 RESID 37 (N): CB 37.584 37.584 38.396 -0.812 RESID 37 (N): H 8.366 8.366 8.547 -0.181 RESID 38 (E): N 119.360 119.360 117.684 1.676 RESID 38 (E): HA 4.070 4.070 4.306 -0.236 RESID 38 (E): C 179.263 179.263 178.060 1.203 RESID 38 (E): CA 58.632 58.632 57.161 1.471 RESID 38 (E): CB 30.532 30.532 29.632 0.900 RESID 38 (E): H 7.990 7.990 8.199 -0.209 RESID 39 (V): N 119.259 119.259 119.526 -0.267 RESID 39 (V): HA 2.768 2.768 3.140 -0.372 RESID 39 (V): C 176.431 176.431 177.506 -1.075 RESID 39 (V): CA 64.943 64.943 64.757 0.186 RESID 39 (V): CB 31.075 31.075 31.816 -0.741 RESID 39 (V): H 6.883 6.883 7.680 -0.797 RESID 40 (L): N 119.627 119.627 121.150 -1.523 RESID 40 (L): HA 3.927 3.927 4.005 -0.078 RESID 40 (L): C 179.538 179.538 177.905 1.633 RESID 40 (L): CA 57.940 57.940 58.082 -0.142 RESID 40 (L): CB 41.068 41.068 41.432 -0.364 RESID 40 (L): H 7.692 7.692 7.984 -0.292 RESID 41 (A): N 120.051 120.051 120.374 -0.323 RESID 41 (A): HA 4.140 4.140 4.126 0.014 RESID 41 (A): C 180.528 180.528 179.654 0.874 RESID 41 (A): CA 54.650 54.650 54.621 0.029 RESID 41 (A): CB 17.866 17.866 17.872 -0.006 RESID 41 (A): H 7.553 7.553 7.984 -0.431 RESID 42 (A): N 122.731 122.731 122.207 0.524 RESID 42 (A): HA 4.199 4.199 4.132 0.067 RESID 42 (A): C 180.198 180.198 180.304 -0.106 RESID 42 (A): CA 55.032 55.032 54.527 0.505 RESID 42 (A): CB 19.399 19.399 18.204 1.195 RESID 42 (A): H 7.604 7.604 7.212 0.392 RESID 43 (L): N 119.131 119.131 118.661 0.470 RESID 43 (L): HA 5.206 5.206 3.936 1.270 RESID 43 (L): C 177.421 177.421 179.119 -1.698 RESID 43 (L): CA 55.545 55.545 57.449 -1.904 RESID 43 (L): CB 42.604 42.604 41.032 1.572 RESID 43 (L): H 8.288 8.288 8.039 0.249 RESID 44 (A): N 119.065 119.065 118.619 0.446 RESID 44 (A): HA 4.229 4.229 4.150 0.079 RESID 44 (A): C 178.686 178.686 178.521 0.165 RESID 44 (A): CA 54.238 54.238 53.883 0.355 RESID 44 (A): CB 18.516 18.516 18.314 0.202 RESID 44 (A): H 7.302 7.302 7.649 -0.347 RESID 45 (S): N 108.656 108.656 114.530 -5.874 RESID 45 (S): HA 4.742 4.742 4.363 0.379 RESID 45 (S): C 173.296 173.296 176.154 -2.858 RESID 45 (S): CA 58.656 58.656 60.783 -2.127 RESID 45 (S): CB 65.407 65.407 63.777 1.630 RESID 45 (S): H 7.728 7.728 8.131 -0.403 RESID 46 (K): N 123.016 123.016 117.367 5.649 RESID 46 (K): HA 4.586 4.586 4.616 -0.030 RESID 46 (K): C 172.719 172.719 175.597 -2.878 RESID 46 (K): CA 55.512 55.512 56.319 -0.807 RESID 46 (K): CB 36.225 36.225 34.078 2.147 RESID 46 (K): H 8.101 8.101 8.034 0.067 RESID 47 (T): N 111.780 111.780 114.362 -2.582 RESID 47 (T): HA 4.282 4.282 3.858 0.424 RESID 47 (T): CA 57.806 57.806 62.269 -4.463 RESID 47 (T): CB 70.594 70.594 67.932 2.662 RESID 47 (T): H 7.677 7.677 7.830 -0.153 RESID 48 (P): HA 3.905 3.905 3.894 0.011 RESID 48 (P): C 172.966 172.966 175.572 -2.606 RESID 48 (P): CA 60.865 60.865 62.267 -1.402 RESID 48 (P): CB 30.277 30.277 31.627 -1.350 RESID 49 (D): N 115.035 115.035 118.781 -3.746 RESID 49 (D): HA 4.444 4.444 4.597 -0.153 RESID 49 (D): C 175.634 175.634 175.198 0.436 RESID 49 (D): CA 56.447 56.447 55.687 0.760 RESID 49 (D): CB 42.512 42.512 42.071 0.441 RESID 49 (D): H 8.502 8.502 8.238 0.264 RESID 50 (V): N 112.082 112.082 114.209 -2.127 RESID 50 (V): HA 4.280 4.280 4.495 -0.215 RESID 50 (V): C 171.454 171.454 172.872 -1.418 RESID 50 (V): CA 60.562 60.562 61.625 -1.063 RESID 50 (V): CB 34.636 34.636 34.701 -0.065 RESID 50 (V): H 7.173 7.173 7.070 0.103 RESID 51 (L): N 128.247 128.247 125.420 2.827 RESID 51 (L): HA 5.319 5.319 5.410 -0.091 RESID 51 (L): C 173.104 173.104 174.951 -1.847 RESID 51 (L): CA 53.218 53.218 52.925 0.293 RESID 51 (L): CB 46.506 46.506 46.883 -0.377 RESID 51 (L): H 8.059 8.059 8.062 -0.003 RESID 52 (L): N 128.407 128.407 120.509 7.898 RESID 52 (L): HA 5.501 5.501 5.243 0.258 RESID 52 (L): C 175.414 175.414 175.780 -0.366 RESID 52 (L): CA 54.323 54.323 54.254 0.069 RESID 52 (L): CB 44.521 44.521 42.673 1.848 RESID 52 (L): H 9.242 9.242 8.291 0.951 RESID 53 (S): N 114.946 114.946 117.943 -2.997 RESID 53 (S): HA 5.595 5.595 5.287 0.308 RESID 53 (S): C 174.644 174.644 174.302 0.342 RESID 53 (S): CA 55.954 55.954 56.243 -0.289 RESID 53 (S): CB 66.473 66.473 65.680 0.793 RESID 53 (S): H 8.695 8.695 7.955 0.740 RESID 54 (D): N 128.341 128.341 127.485 0.856 RESID 54 (D): HA 5.325 5.325 4.840 0.485 RESID 54 (D): C 176.816 176.816 175.958 0.858 RESID 54 (D): CA 54.493 54.493 54.365 0.128 RESID 54 (D): CB 42.328 42.328 42.234 0.094 RESID 54 (D): H 7.886 7.886 8.175 -0.289 RESID 55 (I): N 121.229 121.229 118.755 2.474 RESID 55 (I): HA 4.185 4.185 3.703 0.482 RESID 55 (I): C 175.084 175.084 174.248 0.836 RESID 55 (I): CA 61.542 61.542 62.326 -0.784 RESID 55 (I): CB 39.029 39.029 36.143 2.886 RESID 55 (I): H 8.722 8.722 7.572 1.150 RESID 56 (R): N 124.188 124.188 124.794 -0.606 RESID 56 (R): HA 4.505 4.505 4.534 -0.029 RESID 56 (R): C 175.661 175.661 175.018 0.643 RESID 56 (R): CA 55.441 55.441 55.815 -0.374 RESID 56 (R): CB 30.362 30.362 31.560 -1.198 RESID 56 (R): H 8.499 8.499 8.602 -0.103 RESID 57 (M): N 122.581 122.581 118.946 3.635 RESID 57 (M): HA 4.821 4.821 5.339 -0.518 RESID 57 (M): CA 53.132 53.132 52.068 1.064 RESID 57 (M): CB 33.445 33.445 32.930 0.515 RESID 57 (M): H 7.956 7.956 7.959 -0.003 RESID 58 (P): HA 4.393 4.393 4.323 0.070 RESID 58 (P): C 177.806 177.806 177.746 0.060 RESID 58 (P): CA 63.499 63.499 64.927 -1.429 RESID 58 (P): CB 31.807 31.807 31.700 0.107 RESID 59 (G): N 111.082 111.082 108.499 2.583 RESID 59 (G): C 173.626 173.626 174.454 -0.828 RESID 59 (G): CA 45.590 45.590 45.292 0.298 RESID 59 (G): H 8.653 8.653 8.458 0.195 RESID 60 (M): N 120.052 120.052 119.711 0.341 RESID 60 (M): HA 4.525 4.525 4.512 0.013 RESID 60 (M): C 173.956 173.956 175.284 -1.328 RESID 60 (M): CA 55.047 55.047 55.865 -0.818 RESID 60 (M): CB 34.506 34.506 34.072 0.435 RESID 60 (M): H 7.968 7.968 7.925 0.043 RESID 61 (D): N 121.306 121.306 120.597 0.709 RESID 61 (D): HA 4.704 4.704 4.674 0.030 RESID 61 (D): C 176.761 176.761 177.501 -0.740 RESID 61 (D): CA 53.729 53.729 54.458 -0.729 RESID 61 (D): CB 41.069 41.069 41.071 -0.002 RESID 61 (D): H 8.379 8.379 8.673 -0.294 RESID 62 (G): N 110.874 110.874 107.892 2.982 RESID 62 (G): C 175.194 175.194 175.534 -0.340 RESID 62 (G): CA 47.101 47.101 46.052 1.049 RESID 62 (G): H 8.707 8.707 8.067 0.640 RESID 63 (L): N 121.299 121.299 122.598 -1.299 RESID 63 (L): HA 4.177 4.177 4.222 -0.045 RESID 63 (L): C 178.356 178.356 178.408 -0.052 RESID 63 (L): CA 56.878 56.878 56.538 0.340 RESID 63 (L): CB 41.238 41.238 40.270 0.968 RESID 63 (L): H 8.045 8.045 7.683 0.362 RESID 64 (A): N 122.741 122.741 123.293 -0.552 RESID 64 (A): HA 4.062 4.062 4.024 0.038 RESID 64 (A): C 180.556 180.556 178.717 1.839 RESID 64 (A): CA 54.615 54.615 54.934 -0.320 RESID 64 (A): CB 18.000 18.000 18.056 -0.056 RESID 64 (A): H 7.859 7.859 8.040 -0.181 RESID 65 (L): N 120.287 120.287 114.696 5.591 RESID 65 (L): HA 4.062 4.062 4.448 -0.386 RESID 65 (L): C 178.191 178.191 179.082 -0.891 RESID 65 (L): CA 58.019 58.019 56.364 1.655 RESID 65 (L): CB 41.238 41.238 42.289 -1.051 RESID 65 (L): H 8.022 8.022 7.629 0.393 RESID 66 (L): N 118.738 118.738 121.216 -2.478 RESID 66 (L): HA 3.858 3.858 4.171 -0.313 RESID 66 (L): C 178.631 178.631 178.542 0.089 RESID 66 (L): CA 58.346 58.346 56.431 1.915 RESID 66 (L): CB 41.238 41.238 40.674 0.564 RESID 66 (L): H 8.101 8.101 7.690 0.411 RESID 67 (K): N 117.842 117.842 118.401 -0.559 RESID 67 (K): HA 3.982 3.982 4.105 -0.123 RESID 67 (K): C 179.263 179.263 178.806 0.457 RESID 67 (K): CA 59.797 59.797 59.020 0.777 RESID 67 (K): CB 32.207 32.207 32.281 -0.074 RESID 67 (K): H 8.010 8.010 8.193 -0.183 RESID 68 (Q): N 118.875 118.875 118.488 0.387 RESID 68 (Q): HA 4.056 4.056 4.210 -0.154 RESID 68 (Q): C 179.071 179.071 177.728 1.343 RESID 68 (Q): CA 59.073 59.073 58.239 0.835 RESID 68 (Q): CB 28.611 28.611 28.645 -0.035 RESID 68 (Q): H 7.809 7.809 7.724 0.085 RESID 69 (I): N 120.377 120.377 121.482 -1.105 RESID 69 (I): HA 3.530 3.530 3.918 -0.388 RESID 69 (I): C 177.421 177.421 178.238 -0.817 RESID 69 (I): CA 65.878 65.878 65.049 0.829 RESID 69 (I): CB 37.584 37.584 37.735 -0.151 RESID 69 (I): H 8.481 8.481 7.520 0.961 RESID 70 (K): N 117.873 117.873 117.961 -0.088 RESID 70 (K): HA 3.960 3.960 4.192 -0.232 RESID 70 (K): C 178.053 178.053 177.780 0.273 RESID 70 (K): CA 57.088 57.088 58.491 -1.403 RESID 70 (K): CB 31.212 31.212 32.349 -1.137 RESID 70 (K): H 8.220 8.220 7.776 0.444 RESID 71 (Q): N 116.315 116.315 116.466 -0.151 RESID 71 (Q): HA 3.992 3.992 4.173 -0.181 RESID 71 (Q): C 177.366 177.366 177.325 0.041 RESID 71 (Q): CA 58.190 58.190 57.914 0.276 RESID 71 (Q): CB 28.665 28.665 29.515 -0.850 RESID 71 (Q): H 7.601 7.601 7.697 -0.096 RESID 72 (R): N 116.530 116.530 118.317 -1.787 RESID 72 (R): HA 4.030 4.030 4.261 -0.231 RESID 72 (R): C 175.826 175.826 176.501 -0.675 RESID 72 (R): CA 57.222 57.222 56.696 0.526 RESID 72 (R): CB 31.802 31.802 32.208 -0.406 RESID 72 (R): H 7.301 7.301 7.959 -0.658 RESID 73 (H): N 116.755 116.755 117.727 -0.972 RESID 73 (H): HA 4.960 4.960 5.010 -0.050 RESID 73 (H): CA 53.218 53.218 53.529 -0.311 RESID 73 (H): CB 30.562 30.562 29.670 0.892 RESID 73 (H): H 8.331 8.331 7.834 0.497 RESID 74 (P): HA 4.499 4.499 4.327 0.172 RESID 74 (P): C 178.466 178.466 178.003 0.463 RESID 74 (P): CA 65.113 65.113 65.390 -0.277 RESID 74 (P): CB 32.095 32.095 32.181 -0.086 RESID 75 (M): N 114.814 114.814 114.148 0.666 RESID 75 (M): HA 4.567 4.567 4.449 0.118 RESID 75 (M): C 176.046 176.046 176.048 -0.002 RESID 75 (M): CA 54.266 54.266 56.414 -2.148 RESID 75 (M): CB 31.288 31.288 31.991 -0.703 RESID 75 (M): H 8.623 8.623 7.911 0.712 RESID 76 (L): N 125.533 125.533 123.576 1.957 RESID 76 (L): HA 4.305 4.305 4.696 -0.391 RESID 76 (L): CA 53.112 53.112 51.321 1.791 RESID 76 (L): CB 43.685 43.685 42.929 0.756 RESID 76 (L): H 7.337 7.337 7.163 0.174 RESID 77 (P): HA 4.446 4.446 4.519 -0.073 RESID 77 (P): C 174.974 174.974 175.288 -0.314 RESID 77 (P): CA 62.827 62.827 62.602 0.225 RESID 77 (P): CB 31.722 31.722 32.427 -0.705 RESID 78 (V): N 123.779 123.779 121.055 2.724 RESID 78 (V): HA 5.024 5.024 4.507 0.517 RESID 78 (V): C 175.441 175.441 175.794 -0.353 RESID 78 (V): CA 60.193 60.193 60.809 -0.615 RESID 78 (V): CB 34.294 34.294 35.706 -1.412 RESID 78 (V): H 8.317 8.317 8.188 0.129 RESID 79 (I): N 128.334 128.334 124.586 3.748 RESID 79 (I): HA 4.481 4.481 4.763 -0.282 RESID 79 (I): C 174.479 174.479 174.851 -0.372 RESID 79 (I): CA 59.522 59.522 60.357 -0.835 RESID 79 (I): CB 39.963 39.963 42.008 -2.045 RESID 79 (I): H 9.292 9.292 8.806 0.486 RESID 80 (I): N 127.023 127.023 125.872 1.151 RESID 80 (I): HA 4.859 4.859 4.375 0.484 RESID 80 (I): C 175.029 175.029 175.008 0.021 RESID 80 (I): CA 58.157 58.157 59.697 -1.540 RESID 80 (I): CB 37.944 37.944 38.998 -1.054 RESID 80 (I): H 7.938 7.938 8.842 -0.904 RESID 81 (M): N 127.255 127.255 124.800 2.455 RESID 81 (M): HA 5.521 5.521 5.344 0.177 RESID 81 (M): C 174.534 174.534 175.561 -1.027 RESID 81 (M): CA 53.513 53.513 55.244 -1.731 RESID 81 (M): CB 35.483 35.483 36.153 -0.670 RESID 81 (M): H 8.801 8.801 8.838 -0.037 RESID 82 (T): N 112.857 112.857 116.882 -4.025 RESID 82 (T): HA 4.914 4.914 4.452 0.462 RESID 82 (T): C 172.581 172.581 174.283 -1.702 RESID 82 (T): CA 59.561 59.561 63.752 -4.191 RESID 82 (T): CB 69.989 69.989 69.350 0.639 RESID 82 (T): H 7.623 7.623 8.544 -0.921 RESID 83 (A): N 129.541 129.541 123.845 5.696 RESID 83 (A): HA 4.708 4.708 3.967 0.741 RESID 83 (A): CA 52.538 52.538 54.203 -1.665 RESID 83 (A): CB 19.147 19.147 16.927 2.220 RESID 83 (A): H 9.149 9.149 8.322 0.827 RESID 84 (H): HA 4.272 4.272 4.487 -0.215 RESID 84 (H): CA 59.700 59.700 55.189 4.511 RESID 84 (H): CB 30.018 30.018 29.418 0.600 RESID 85 (S): N 112.633 112.633 116.642 -4.009 RESID 85 (S): HA 4.198 4.198 3.996 0.202 RESID 85 (S): C 174.506 174.506 173.390 1.116 RESID 85 (S): CA 59.823 59.823 60.406 -0.583 RESID 85 (S): CB 62.693 62.693 62.341 0.352 RESID 85 (S): H 8.224 8.224 8.672 -0.448 RESID 86 (D): N 120.886 120.886 123.974 -3.088 RESID 86 (D): HA 4.936 4.936 4.405 0.531 RESID 86 (D): C 175.881 175.881 176.569 -0.688 RESID 86 (D): CA 53.934 53.934 55.408 -1.474 RESID 86 (D): CB 42.003 42.003 40.798 1.205 RESID 86 (D): H 7.608 7.608 8.213 -0.605 RESID 87 (L): N 121.913 121.913 121.429 0.484 RESID 87 (L): HA 3.919 3.919 3.766 0.153 RESID 87 (L): C 177.586 177.586 177.679 -0.093 RESID 87 (L): CA 57.837 57.837 58.392 -0.555 RESID 87 (L): CB 42.315 42.315 41.907 0.408 RESID 87 (L): H 7.498 7.498 7.409 0.089 RESID 88 (D): N 117.621 117.621 118.137 -0.516 RESID 88 (D): HA 4.272 4.272 4.174 0.098 RESID 88 (D): C 178.246 178.246 177.454 0.792 RESID 88 (D): CA 56.810 56.810 57.537 -0.727 RESID 88 (D): CB 40.134 40.134 40.696 -0.562 RESID 88 (D): H 8.322 8.322 8.827 -0.505 RESID 89 (A): N 122.874 122.874 120.467 2.407 RESID 89 (A): HA 4.094 4.094 4.346 -0.252 RESID 89 (A): C 179.346 179.346 179.177 0.169 RESID 89 (A): CA 54.153 54.153 54.251 -0.098 RESID 89 (A): CB 18.261 18.261 18.605 -0.344 RESID 89 (A): H 7.838 7.838 7.257 0.581 RESID 90 (A): N 121.673 121.673 121.767 -0.094 RESID 90 (A): HA 3.933 3.933 4.141 -0.208 RESID 90 (A): C 178.686 178.686 180.263 -1.577 RESID 90 (A): CA 54.663 54.663 54.731 -0.068 RESID 90 (A): CB 18.382 18.382 18.155 0.227 RESID 90 (A): H 7.896 7.896 7.630 0.266 RESID 91 (V): N 117.749 117.749 119.252 -1.503 RESID 91 (V): HA 3.612 3.612 4.013 -0.401 RESID 91 (V): C 178.411 178.411 177.246 1.165 RESID 91 (V): CA 65.181 65.181 66.340 -1.159 RESID 91 (V): CB 31.637 31.637 31.624 0.013 RESID 91 (V): H 8.098 8.098 8.606 -0.508 RESID 92 (S): N 114.942 114.942 113.920 1.022 RESID 92 (S): HA 4.231 4.231 4.425 -0.194 RESID 92 (S): C 175.826 175.826 175.217 0.609 RESID 92 (S): CA 60.649 60.649 59.948 0.701 RESID 92 (S): CB 63.063 63.063 64.205 -1.142 RESID 92 (S): H 7.825 7.825 7.911 -0.086 RESID 93 (A): N 122.580 122.580 123.037 -0.457 RESID 93 (A): HA 4.057 4.057 4.196 -0.139 RESID 93 (A): C 178.906 178.906 179.724 -0.818 RESID 93 (A): CA 54.317 54.317 54.566 -0.249 RESID 93 (A): CB 18.297 18.297 18.634 -0.337 RESID 93 (A): H 7.861 7.861 8.125 -0.264 RESID 94 (Y): N 118.447 118.447 120.550 -2.103 RESID 94 (Y): HA 4.492 4.492 4.297 0.195 RESID 94 (Y): C 177.393 177.393 177.395 -0.002 RESID 94 (Y): CA 59.251 59.251 59.876 -0.625 RESID 94 (Y): CB 38.434 38.434 38.418 0.016 RESID 94 (Y): H 8.150 8.150 7.862 0.288 RESID 95 (Q): N 119.787 119.787 116.051 3.736 RESID 95 (Q): HA 4.043 4.043 4.065 -0.022 RESID 95 (Q): C 176.981 176.981 176.676 0.305 RESID 95 (Q): CA 57.466 57.466 57.042 0.423 RESID 95 (Q): CB 28.089 28.089 27.710 0.379 RESID 95 (Q): H 8.271 8.271 8.185 0.086 RESID 96 (Q): N 117.878 117.878 118.030 -0.152 RESID 96 (Q): HA 4.345 4.345 4.222 0.123 RESID 96 (Q): C 175.854 175.854 176.579 -0.725 RESID 96 (Q): CA 56.171 56.171 56.531 -0.360 RESID 96 (Q): CB 28.475 28.475 28.402 0.073 RESID 96 (Q): H 7.944 7.944 7.684 0.260 RESID 97 (G): N 106.670 106.670 105.813 0.857 RESID 97 (G): C 174.231 174.231 173.189 1.042 RESID 97 (G): CA 45.486 45.486 44.613 0.873 RESID 97 (G): H 7.949 7.949 7.720 0.229 RESID 98 (A): N 122.898 122.898 122.424 0.474 RESID 98 (A): HA 4.375 4.375 4.448 -0.073 RESID 98 (A): C 175.991 175.991 175.489 0.502 RESID 98 (A): CA 52.168 52.168 50.273 1.895 RESID 98 (A): CB 18.969 18.969 19.925 -0.956 RESID 98 (A): H 7.808 7.808 7.208 0.600 RESID 99 (F): N 123.484 123.484 118.358 5.126 RESID 99 (F): HA 4.350 4.350 4.546 -0.196 RESID 99 (F): CA 59.456 59.456 57.072 2.385 RESID 99 (F): CB 40.440 40.440 41.736 -1.296 RESID 99 (F): H 7.704 7.704 8.126 -0.422 RESID 100 (D): HA 4.504 4.504 3.873 0.631 RESID 100 (D): CA 52.482 52.482 53.676 -1.194 RESID 100 (D): CB 44.200 44.200 40.789 3.411 RESID 101 (Y): N 118.148 118.148 120.519 -2.371 RESID 101 (Y): HA 5.448 5.448 4.506 0.942 RESID 101 (Y): C 173.159 173.159 174.717 -1.558 RESID 101 (Y): CA 55.987 55.987 55.683 0.304 RESID 101 (Y): CB 41.898 41.898 38.872 3.026 RESID 101 (Y): H 9.546 9.546 7.338 2.208 RESID 102 (L): N 124.100 124.100 122.088 2.012 RESID 102 (L): HA 4.720 4.720 5.062 -0.342 RESID 102 (L): CA 50.499 50.499 50.944 -0.445 RESID 102 (L): CB 45.061 45.061 44.579 0.482 RESID 102 (L): H 8.901 8.901 8.688 0.213 RESID 103 (P): HA 4.893 4.893 4.553 0.340 RESID 103 (P): C 175.524 175.524 175.693 -0.169 RESID 103 (P): CA 61.885 61.885 62.765 -0.880 RESID 103 (P): CB 31.807 31.807 32.524 -0.717 RESID 104 (K): N 118.848 118.848 120.584 -1.736 RESID 104 (K): HA 4.513 4.513 5.048 -0.535 RESID 104 (K): CA 53.218 53.218 52.784 0.434 RESID 104 (K): CB 34.744 34.744 32.562 2.182 RESID 104 (K): H 8.279 8.279 8.245 0.034 RESID 105 (P): HA 4.299 4.299 4.338 -0.039 RESID 105 (P): C 175.001 175.001 175.883 -0.882 RESID 105 (P): CA 62.394 62.394 62.670 -0.276 RESID 105 (P): CB 34.095 34.095 32.102 1.993 RESID 106 (F): N 116.607 116.607 116.068 0.539 RESID 106 (F): HA 5.170 5.170 4.697 0.473 RESID 106 (F): C 175.221 175.221 174.201 1.020 RESID 106 (F): CA 53.435 53.435 56.118 -2.683 RESID 106 (F): CB 40.400 40.400 40.355 0.045 RESID 106 (F): H 7.457 7.457 7.637 -0.180 RESID 107 (D): N 122.214 122.214 122.145 0.069 RESID 107 (D): HA 4.832 4.832 5.005 -0.173 RESID 107 (D): C 177.778 177.778 176.929 0.849 RESID 107 (D): CA 53.242 53.242 53.842 -0.600 RESID 107 (D): CB 42.597 42.597 41.683 0.914 RESID 107 (D): H 9.022 9.022 8.590 0.432 RESID 108 (I): N 127.706 127.706 124.887 2.819 RESID 108 (I): HA 3.965 3.965 3.775 0.190 RESID 108 (I): C 176.046 176.046 177.370 -1.324 RESID 108 (I): CA 62.989 62.989 64.787 -1.798 RESID 108 (I): CB 37.754 37.754 38.115 -0.361 RESID 108 (I): H 8.860 8.860 8.800 0.060 RESID 109 (D): N 120.058 120.058 119.336 0.722 RESID 109 (D): HA 4.388 4.388 4.349 0.039 RESID 109 (D): C 179.786 179.786 178.703 1.083 RESID 109 (D): CA 57.494 57.494 57.582 -0.088 RESID 109 (D): CB 40.054 40.054 40.507 -0.453 RESID 109 (D): H 8.079 8.079 8.528 -0.449 RESID 110 (E): N 121.559 121.559 119.307 2.252 RESID 110 (E): HA 4.068 4.068 4.206 -0.138 RESID 110 (E): C 179.043 179.043 178.380 0.663 RESID 110 (E): CA 58.826 58.826 58.557 0.269 RESID 110 (E): CB 29.343 29.343 29.712 -0.369 RESID 110 (E): H 8.012 8.012 8.070 -0.058 RESID 111 (A): N 122.267 122.267 123.287 -1.020 RESID 111 (A): HA 3.754 3.754 3.980 -0.226 RESID 111 (A): C 178.493 178.493 179.470 -0.977 RESID 111 (A): CA 55.172 55.172 55.217 -0.044 RESID 111 (A): CB 18.382 18.382 18.282 0.100 RESID 111 (A): H 7.897 7.897 7.817 0.080 RESID 112 (V): N 116.527 116.527 117.914 -1.387 RESID 112 (V): HA 3.167 3.167 3.528 -0.361 RESID 112 (V): C 177.201 177.201 177.761 -0.560 RESID 112 (V): CA 67.145 67.145 66.496 0.648 RESID 112 (V): CB 31.552 31.552 31.621 -0.069 RESID 112 (V): H 8.018 8.018 8.427 -0.409 RESID 113 (A): N 119.895 119.895 120.906 -1.011 RESID 113 (A): HA 4.138 4.138 4.360 -0.222 RESID 113 (A): CA 54.832 54.832 54.239 0.593 RESID 113 (A): CB 17.872 17.872 18.611 -0.739 RESID 113 (A): H 7.673 7.673 7.397 0.276 RESID 114 (L): N 120.650 120.650 120.606 0.044 RESID 114 (L): HA 4.083 4.083 4.135 -0.052 RESID 114 (L): C 178.466 178.466 178.541 -0.075 RESID 114 (L): CA 58.020 58.020 57.685 0.335 RESID 114 (L): CB 41.833 41.833 42.106 -0.273 RESID 114 (L): H 7.840 7.840 7.809 0.032 RESID 115 (V): N 119.480 119.480 118.228 1.252 RESID 115 (V): HA 3.212 3.212 3.536 -0.324 RESID 115 (V): C 177.448 177.448 177.059 0.389 RESID 115 (V): CA 67.201 67.201 65.972 1.229 RESID 115 (V): CB 30.672 30.672 31.834 -1.162 RESID 115 (V): H 7.824 7.824 8.033 -0.209 RESID 116 (E): N 117.473 117.473 119.396 -1.923 RESID 116 (E): HA 3.789 3.789 3.891 -0.102 RESID 116 (E): C 179.566 179.566 178.715 0.851 RESID 116 (E): CA 59.930 59.930 59.787 0.143 RESID 116 (E): CB 29.096 29.096 29.187 -0.091 RESID 116 (E): H 8.465 8.465 7.598 0.867 RESID 117 (R): N 120.128 120.128 119.364 0.764 RESID 117 (R): HA 4.064 4.064 4.039 0.025 RESID 117 (R): C 178.438 178.438 176.985 1.453 RESID 117 (R): CA 59.278 59.278 58.912 0.366 RESID 117 (R): CB 30.277 30.277 30.067 0.210 RESID 117 (R): H 8.012 8.012 7.628 0.385 RESID 118 (A): N 122.270 122.270 120.692 1.578 RESID 118 (A): HA 3.456 3.456 3.909 -0.453 RESID 118 (A): C 178.741 178.741 178.815 -0.074 RESID 118 (A): CA 54.578 54.578 53.715 0.862 RESID 118 (A): CB 18.158 18.158 19.155 -0.997 RESID 118 (A): H 7.958 7.958 7.112 0.846 RESID 119 (I): N 115.269 115.269 118.214 -2.945 RESID 119 (I): HA 3.728 3.728 3.819 -0.091 RESID 119 (I): C 177.366 177.366 178.604 -1.238 RESID 119 (I): CA 63.669 63.669 64.806 -1.137 RESID 119 (I): CB 37.798 37.798 38.003 -0.205 RESID 119 (I): H 7.753 7.753 7.861 -0.108 RESID 120 (S): N 115.135 115.135 114.803 0.332 RESID 120 (S): HA 4.275 4.275 4.161 0.114 RESID 120 (S): C 175.084 175.084 176.429 -1.345 RESID 120 (S): CA 59.816 59.816 61.553 -1.737 RESID 120 (S): CB 63.380 63.380 62.316 1.064 RESID 120 (S): H 7.816 7.816 8.448 -0.632 RESID 121 (H): N 119.908 119.908 119.722 0.186 RESID 121 (H): HA 4.422 4.422 4.341 0.081 RESID 121 (H): C 175.029 175.029 175.395 -0.366 RESID 121 (H): CA 57.236 57.236 57.958 -0.722 RESID 121 (H): CB 29.428 29.428 29.117 0.311 RESID 121 (H): H 7.910 7.910 7.658 0.252 RESID 122 (Y): N 118.880 118.880 115.795 3.085 RESID 122 (Y): HA 4.426 4.426 4.813 -0.387 RESID 122 (Y): C 175.276 175.276 175.035 0.241 RESID 122 (Y): CA 58.449 58.449 57.786 0.663 RESID 122 (Y): CB 38.604 38.604 38.672 -0.069 RESID 122 (Y): H 7.766 7.766 7.840 -0.074 RESID 123 (Q): N 121.479 121.479 117.468 4.011 RESID 123 (Q): HA 4.270 4.270 4.393 -0.123 RESID 123 (Q): C 174.534 174.534 175.454 -0.920 RESID 123 (Q): CA 55.512 55.512 55.769 -0.257 RESID 123 (Q): CB 29.768 29.768 31.743 -1.975 RESID 123 (Q): H 7.878 7.878 8.032 -0.154 N HA C CA CB H RESID 3 (R): 1.979 0.229 -0.943 -0.885 1.212 0.641 RESID 4 (G): -0.248 ----- -2.305 0.807 ----- 0.161 RESID 5 (I): -2.405 0.692 0.293 -1.196 0.211 1.421 RESID 6 (V): 3.476 -0.157 -1.016 -0.844 0.014 1.176 RESID 7 (W): 0.402 1.302 -0.119 -1.522 1.438 0.307 RESID 8 (V): 2.155 0.524 -0.667 -0.453 1.400 -0.650 RESID 9 (V): 4.573 0.449 -0.379 -1.945 -2.377 1.177 RESID 10 (D): -2.911 -0.306 0.189 -0.157 2.000 -1.032 RESID 11 (D): 8.278 -0.152 1.017 1.340 -0.439 0.620 RESID 12 (D): 1.446 -0.227 -0.303 -0.742 -1.855 1.600 RESID 13 (S): 5.479 -0.504 -0.054 -0.115 -0.803 0.127 RESID 14 (S): -0.067 0.087 -0.394 -0.219 -0.002 0.033 RESID 15 (I): 4.094 0.145 -0.338 -2.965 -0.815 -1.366 RESID 16 (R): -1.106 -0.497 -1.007 2.563 0.100 0.039 RESID 17 (W): -5.747 0.012 ----- -0.148 -0.272 0.580 RESID 18 (V): -0.148 0.780 2.318 -0.055 0.935 -0.623 RESID 19 (L): 1.562 -0.201 -1.145 1.027 -0.324 0.492 RESID 20 (E): -0.656 -0.012 -0.188 0.544 -0.716 0.424 RESID 21 (R): -1.480 -0.004 1.395 -0.438 0.667 -0.699 RESID 22 (A): 0.792 -0.025 1.534 0.258 1.092 0.206 RESID 23 (L): -0.399 -0.078 0.068 1.094 -2.341 1.432 RESID 24 (A): 1.313 0.572 4.543 0.402 -0.943 -0.179 RESID 25 (G): 1.534 ----- 0.095 1.412 ----- -0.074 RESID 26 (A): -1.767 -0.108 -0.348 0.242 -1.411 -0.103 RESID 27 (G): -0.588 ----- 0.746 0.323 ----- -0.554 RESID 28 (L): 1.226 -0.271 -0.209 0.655 -2.161 0.494 RESID 29 (T): 1.500 0.034 -1.168 -1.206 -0.026 -0.046 RESID 30 (C): 6.684 0.345 -0.175 -0.274 -1.269 0.570 RESID 31 (T): 3.328 0.020 -0.928 0.393 0.579 0.120 RESID 32 (T): -1.865 0.128 -1.105 -1.467 0.952 0.062 RESID 33 (F): -7.228 -0.110 -2.009 0.236 1.763 -0.041 RESID 34 (E): 1.300 -0.038 -0.331 -0.280 0.465 0.289 RESID 35 (N): -7.533 -0.193 -1.537 0.008 1.063 -0.723 RESID 36 (G): -5.399 ----- -0.970 -0.164 ----- -0.113 RESID 37 (N): 1.275 -0.129 1.441 0.544 -0.812 -0.181 RESID 38 (E): 1.676 -0.236 1.203 1.471 0.900 -0.209 RESID 39 (V): -0.267 -0.372 -1.075 0.186 -0.741 -0.797 RESID 40 (L): -1.523 -0.078 1.633 -0.142 -0.364 -0.292 RESID 41 (A): -0.323 0.014 0.874 0.029 -0.006 -0.431 RESID 42 (A): 0.524 0.067 -0.106 0.505 1.195 0.392 RESID 43 (L): 0.470 1.270 -1.698 -1.904 1.572 0.249 RESID 44 (A): 0.446 0.079 0.165 0.355 0.202 -0.347 RESID 45 (S): -5.874 0.379 -2.858 -2.127 1.630 -0.403 RESID 46 (K): 5.649 -0.030 -2.878 -0.807 2.147 0.067 RESID 47 (T): -2.582 0.424 ----- -4.463 2.662 -0.153 RESID 48 (P): ----- 0.011 -2.606 -1.402 -1.350 ----- RESID 49 (D): -3.746 -0.153 0.436 0.760 0.441 0.264 RESID 50 (V): -2.127 -0.215 -1.418 -1.063 -0.065 0.103 RESID 51 (L): 2.827 -0.091 -1.847 0.293 -0.377 -0.003 RESID 52 (L): 7.898 0.258 -0.366 0.069 1.848 0.951 RESID 53 (S): -2.997 0.308 0.342 -0.289 0.793 0.740 RESID 54 (D): 0.856 0.485 0.858 0.128 0.094 -0.289 RESID 55 (I): 2.474 0.482 0.836 -0.784 2.886 1.150 RESID 56 (R): -0.606 -0.029 0.643 -0.374 -1.198 -0.103 RESID 57 (M): 3.635 -0.518 ----- 1.064 0.515 -0.003 RESID 58 (P): ----- 0.070 0.060 -1.429 0.107 ----- RESID 59 (G): 2.583 ----- -0.828 0.298 ----- 0.195 RESID 60 (M): 0.341 0.013 -1.328 -0.818 0.435 0.043 RESID 61 (D): 0.709 0.030 -0.740 -0.729 -0.002 -0.294 RESID 62 (G): 2.982 ----- -0.340 1.049 ----- 0.640 RESID 63 (L): -1.299 -0.045 -0.052 0.340 0.968 0.362 RESID 64 (A): -0.552 0.038 1.839 -0.320 -0.056 -0.181 RESID 65 (L): 5.591 -0.386 -0.891 1.655 -1.051 0.393 RESID 66 (L): -2.478 -0.313 0.089 1.915 0.564 0.411 RESID 67 (K): -0.559 -0.123 0.457 0.777 -0.074 -0.183 RESID 68 (Q): 0.387 -0.154 1.343 0.835 -0.035 0.085 RESID 69 (I): -1.105 -0.388 -0.817 0.829 -0.151 0.961 RESID 70 (K): -0.088 -0.232 0.273 -1.403 -1.137 0.444 RESID 71 (Q): -0.151 -0.181 0.041 0.276 -0.850 -0.096 RESID 72 (R): -1.787 -0.231 -0.675 0.526 -0.406 -0.658 RESID 73 (H): -0.972 -0.050 ----- -0.311 0.892 0.497 RESID 74 (P): ----- 0.172 0.463 -0.277 -0.086 ----- RESID 75 (M): 0.666 0.118 -0.002 -2.148 -0.703 0.712 RESID 76 (L): 1.957 -0.391 ----- 1.791 0.756 0.174 RESID 77 (P): ----- -0.073 -0.314 0.225 -0.705 ----- RESID 78 (V): 2.724 0.517 -0.353 -0.615 -1.412 0.129 RESID 79 (I): 3.748 -0.282 -0.372 -0.835 -2.045 0.486 RESID 80 (I): 1.151 0.484 0.021 -1.540 -1.054 -0.904 RESID 81 (M): 2.455 0.177 -1.027 -1.731 -0.670 -0.037 RESID 82 (T): -4.025 0.462 -1.702 -4.191 0.639 -0.921 RESID 83 (A): 5.696 0.741 ----- -1.665 2.220 0.827 RESID 84 (H): ----- -0.215 ----- 4.511 0.600 ----- RESID 85 (S): -4.009 0.202 1.116 -0.583 0.352 -0.448 RESID 86 (D): -3.088 0.531 -0.688 -1.474 1.205 -0.605 RESID 87 (L): 0.484 0.153 -0.093 -0.555 0.408 0.089 RESID 88 (D): -0.516 0.098 0.792 -0.727 -0.562 -0.505 RESID 89 (A): 2.407 -0.252 0.169 -0.098 -0.344 0.581 RESID 90 (A): -0.094 -0.208 -1.577 -0.068 0.227 0.266 RESID 91 (V): -1.503 -0.401 1.165 -1.159 0.013 -0.508 RESID 92 (S): 1.022 -0.194 0.609 0.701 -1.142 -0.086 RESID 93 (A): -0.457 -0.139 -0.818 -0.249 -0.337 -0.264 RESID 94 (Y): -2.103 0.195 -0.002 -0.625 0.016 0.288 RESID 95 (Q): 3.736 -0.022 0.305 0.423 0.379 0.086 RESID 96 (Q): -0.152 0.123 -0.725 -0.360 0.073 0.260 RESID 97 (G): 0.857 ----- 1.042 0.873 ----- 0.229 RESID 98 (A): 0.474 -0.073 0.502 1.895 -0.956 0.600 RESID 99 (F): 5.126 -0.196 ----- 2.385 -1.296 -0.422 RESID 100 (D): ----- 0.631 ----- -1.194 3.411 ----- RESID 101 (Y): -2.371 0.942 -1.558 0.304 3.026 2.208 RESID 102 (L): 2.012 -0.342 ----- -0.445 0.482 0.213 RESID 103 (P): ----- 0.340 -0.169 -0.880 -0.717 ----- RESID 104 (K): -1.736 -0.535 ----- 0.434 2.182 0.034 RESID 105 (P): ----- -0.039 -0.882 -0.276 1.993 ----- RESID 106 (F): 0.539 0.473 1.020 -2.683 0.045 -0.180 RESID 107 (D): 0.069 -0.173 0.849 -0.600 0.914 0.432 RESID 108 (I): 2.819 0.190 -1.324 -1.798 -0.361 0.060 RESID 109 (D): 0.722 0.039 1.083 -0.088 -0.453 -0.449 RESID 110 (E): 2.252 -0.138 0.663 0.269 -0.369 -0.058 RESID 111 (A): -1.020 -0.226 -0.977 -0.044 0.100 0.080 RESID 112 (V): -1.387 -0.361 -0.560 0.648 -0.069 -0.409 RESID 113 (A): -1.011 -0.222 ----- 0.593 -0.739 0.276 RESID 114 (L): 0.044 -0.052 -0.075 0.335 -0.273 0.032 RESID 115 (V): 1.252 -0.324 0.389 1.229 -1.162 -0.209 RESID 116 (E): -1.923 -0.102 0.851 0.143 -0.091 0.867 RESID 117 (R): 0.764 0.025 1.453 0.366 0.210 0.385 RESID 118 (A): 1.578 -0.453 -0.074 0.862 -0.997 0.846 RESID 119 (I): -2.945 -0.091 -1.238 -1.137 -0.205 -0.108 RESID 120 (S): 0.332 0.114 -1.345 -1.737 1.064 -0.632 RESID 121 (H): 0.186 0.081 -0.366 -0.722 0.311 0.252 RESID 122 (Y): 3.085 -0.387 0.241 0.663 -0.069 -0.074 RESID 123 (Q): 4.011 -0.123 -0.920 -0.257 -1.975 -0.154 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 113 Average Difference: -0.413 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 129 Average Difference: -0.031 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 109 Average Difference: 0.164 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 122 Average Difference: 0.166 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 115 Average Difference: -0.120 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 113 Average Difference: -0.111 +/- 0.568 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 3.907 0.526 RESID 2 (Q): CA 55.564 55.564 56.194 -0.630 RESID 2 (Q): CB 29.600 29.600 27.315 2.285 RESID 3 (R): N 121.252 121.252 117.100 4.152 RESID 3 (R): HA 4.365 4.365 4.093 0.272 RESID 3 (R): C 175.634 175.634 175.443 0.191 RESID 3 (R): CA 55.991 55.991 56.786 -0.795 RESID 3 (R): CB 31.297 31.297 30.253 1.044 RESID 3 (R): H 8.429 8.429 8.199 0.230 RESID 4 (G): N 107.663 107.663 106.557 1.106 RESID 4 (G): C 171.041 171.041 173.371 -2.330 RESID 4 (G): CA 45.316 45.316 44.392 0.924 RESID 4 (G): H 7.963 7.963 7.660 0.303 RESID 5 (I): N 122.603 122.603 124.530 -1.927 RESID 5 (I): HA 4.699 4.699 4.013 0.686 RESID 5 (I): C 175.359 175.359 174.855 0.504 RESID 5 (I): CA 60.610 60.610 61.587 -0.977 RESID 5 (I): CB 39.576 39.576 39.376 0.200 RESID 5 (I): H 9.610 9.610 8.333 1.277 RESID 6 (V): N 127.905 127.905 124.613 3.292 RESID 6 (V): HA 4.812 4.812 4.946 -0.134 RESID 6 (V): C 174.204 174.204 175.131 -0.927 RESID 6 (V): CA 59.559 59.559 60.790 -1.231 RESID 6 (V): CB 34.526 34.526 33.793 0.733 RESID 6 (V): H 9.090 9.090 7.898 1.192 RESID 7 (W): N 127.467 127.467 126.952 0.515 RESID 7 (W): HA 6.454 6.454 5.336 1.118 RESID 7 (W): C 175.056 175.056 175.142 -0.086 RESID 7 (W): CA 52.878 52.878 54.352 -1.474 RESID 7 (W): CB 33.134 33.134 33.056 0.077 RESID 7 (W): H 8.497 8.497 8.535 -0.038 RESID 8 (V): N 122.068 122.068 117.732 4.336 RESID 8 (V): HA 5.086 5.086 4.686 0.400 RESID 8 (V): C 173.874 173.874 174.200 -0.326 RESID 8 (V): CA 60.486 60.486 61.292 -0.806 RESID 8 (V): CB 35.715 35.715 36.236 -0.521 RESID 8 (V): H 8.583 8.583 9.515 -0.932 RESID 9 (V): N 127.733 127.733 124.510 3.223 RESID 9 (V): HA 4.961 4.961 4.648 0.313 RESID 9 (V): C 173.131 173.131 173.922 -0.791 RESID 9 (V): CA 59.675 59.675 60.774 -1.099 RESID 9 (V): CB 32.911 32.911 32.809 0.102 RESID 9 (V): H 9.107 9.107 8.670 0.437 RESID 10 (D): N 124.306 124.306 124.938 -0.632 RESID 10 (D): HA 4.569 4.569 4.899 -0.330 RESID 10 (D): C 175.029 175.029 174.702 0.327 RESID 10 (D): CA 54.747 54.747 52.573 2.174 RESID 10 (D): CB 44.109 44.109 43.545 0.564 RESID 10 (D): H 7.775 7.775 7.956 -0.181 RESID 11 (D): N 126.714 126.714 118.100 8.614 RESID 11 (D): HA 4.535 4.535 4.908 -0.373 RESID 11 (D): C 175.689 175.689 174.821 0.868 RESID 11 (D): CA 55.718 55.718 53.258 2.460 RESID 11 (D): CB 42.074 42.074 41.864 0.210 RESID 11 (D): H 9.033 9.033 8.637 0.396 RESID 12 (D): N 121.877 121.877 119.903 1.974 RESID 12 (D): HA 4.646 4.646 4.990 -0.344 RESID 12 (D): C 177.036 177.036 176.133 0.903 RESID 12 (D): CA 53.303 53.303 53.137 0.166 RESID 12 (D): CB 41.164 41.164 44.388 -3.224 RESID 12 (D): H 9.570 9.570 8.166 1.404 RESID 13 (S): N 123.799 123.799 117.778 6.021 RESID 13 (S): HA 3.761 3.761 4.264 -0.503 RESID 13 (S): C 176.156 176.156 176.164 -0.008 RESID 13 (S): CA 61.186 61.186 61.467 -0.281 RESID 13 (S): CB 62.749 62.749 63.464 -0.715 RESID 13 (S): H 8.850 8.850 8.759 0.091 RESID 14 (S): N 119.123 119.123 116.977 2.146 RESID 14 (S): HA 4.361 4.361 4.350 0.011 RESID 14 (S): C 176.404 176.404 176.525 -0.121 RESID 14 (S): CA 61.730 61.730 61.582 0.148 RESID 14 (S): CB 62.548 62.548 62.615 -0.067 RESID 14 (S): H 8.531 8.531 8.665 -0.134 RESID 15 (I): N 123.637 123.637 120.431 3.206 RESID 15 (I): HA 3.945 3.945 3.875 0.070 RESID 15 (I): C 177.861 177.861 178.059 -0.198 RESID 15 (I): CA 61.200 61.200 64.220 -3.020 RESID 15 (I): CB 35.886 35.886 36.986 -1.100 RESID 15 (I): H 7.206 7.206 8.170 -0.964 RESID 16 (R): N 116.694 116.694 118.999 -2.305 RESID 16 (R): HA 3.723 3.723 4.264 -0.541 RESID 16 (R): C 177.448 177.448 178.473 -1.025 RESID 16 (R): CA 61.573 61.573 58.880 2.693 RESID 16 (R): CB 30.447 30.447 30.182 0.265 RESID 16 (R): H 7.562 7.562 7.507 0.055 RESID 17 (W): N 116.848 116.848 123.146 -6.298 RESID 17 (W): HA 4.471 4.471 4.262 0.209 RESID 17 (W): CA 60.440 60.440 61.169 -0.729 RESID 17 (W): CB 29.292 29.292 29.297 -0.004 RESID 17 (W): H 8.005 8.005 8.356 -0.351 RESID 18 (V): N 116.964 116.964 118.974 -2.010 RESID 18 (V): HA 3.675 3.675 2.705 0.970 RESID 18 (V): C 179.181 179.181 177.686 1.495 RESID 18 (V): CA 65.708 65.708 65.140 0.568 RESID 18 (V): CB 31.637 31.637 31.279 0.358 RESID 18 (V): H 8.110 8.110 8.364 -0.254 RESID 19 (L): N 120.186 120.186 117.585 2.601 RESID 19 (L): HA 4.075 4.075 4.149 -0.074 RESID 19 (L): C 177.778 177.778 178.949 -1.171 RESID 19 (L): CA 57.822 57.822 57.188 0.634 RESID 19 (L): CB 41.781 41.781 41.515 0.266 RESID 19 (L): H 8.073 8.073 7.386 0.687 RESID 20 (E): N 120.193 120.193 120.416 -0.223 RESID 20 (E): HA 3.941 3.941 4.090 -0.149 RESID 20 (E): C 178.603 178.603 178.664 -0.061 RESID 20 (E): CA 60.610 60.610 59.365 1.245 RESID 20 (E): CB 29.088 29.088 30.002 -0.914 RESID 20 (E): H 8.387 8.387 8.137 0.250 RESID 21 (R): N 116.076 116.076 118.418 -2.342 RESID 21 (R): HA 3.893 3.893 3.961 -0.068 RESID 21 (R): C 179.676 179.676 178.380 1.296 RESID 21 (R): CA 58.449 58.449 59.040 -0.591 RESID 21 (R): CB 29.853 29.853 29.303 0.550 RESID 21 (R): H 7.602 7.602 7.948 -0.346 RESID 22 (A): N 122.405 122.405 122.420 -0.015 RESID 22 (A): HA 4.097 4.097 4.045 0.052 RESID 22 (A): C 180.501 180.501 179.072 1.429 RESID 22 (A): CA 54.578 54.578 54.622 -0.044 RESID 22 (A): CB 19.232 19.232 18.246 0.986 RESID 22 (A): H 7.992 7.992 7.772 0.220 RESID 23 (L): N 118.026 118.026 117.792 0.234 RESID 23 (L): HA 4.001 4.001 4.250 -0.249 RESID 23 (L): C 178.878 178.878 178.976 -0.098 RESID 23 (L): CA 57.721 57.721 56.402 1.319 RESID 23 (L): CB 39.655 39.655 42.171 -2.516 RESID 23 (L): H 8.825 8.825 7.462 1.363 RESID 24 (A): N 122.159 122.159 123.160 -1.001 RESID 24 (A): HA 4.633 4.633 4.032 0.601 RESID 24 (A): C 183.141 183.141 180.276 2.865 RESID 24 (A): CA 54.747 54.747 54.891 -0.144 RESID 24 (A): CB 17.702 17.702 18.310 -0.608 RESID 24 (A): H 8.125 8.125 7.935 0.190 RESID 25 (G): N 106.891 106.891 104.641 2.250 RESID 25 (G): C 174.286 174.286 174.446 -0.160 RESID 25 (G): CA 46.421 46.421 45.351 1.070 RESID 25 (G): H 7.870 7.870 8.211 -0.341 RESID 26 (A): N 121.819 121.819 123.566 -1.747 RESID 26 (A): HA 4.499 4.499 4.408 0.091 RESID 26 (A): C 176.953 176.953 177.344 -0.391 RESID 26 (A): CA 51.519 51.519 51.496 0.023 RESID 26 (A): CB 18.722 18.722 20.089 -1.367 RESID 26 (A): H 7.285 7.285 7.447 -0.162 RESID 27 (G): N 106.197 106.197 106.816 -0.619 RESID 27 (G): C 173.956 173.956 173.680 0.276 RESID 27 (G): CA 45.316 45.316 45.263 0.053 RESID 27 (G): H 7.824 7.824 7.750 0.074 RESID 28 (L): N 120.291 120.291 117.865 2.426 RESID 28 (L): HA 4.575 4.575 4.767 -0.192 RESID 28 (L): C 175.881 175.881 176.255 -0.374 RESID 28 (L): CA 53.643 53.643 52.875 0.768 RESID 28 (L): CB 42.485 42.485 44.340 -1.855 RESID 28 (L): H 7.678 7.678 7.575 0.103 RESID 29 (T): N 118.040 118.040 116.365 1.675 RESID 29 (T): HA 4.335 4.335 4.184 0.151 RESID 29 (T): C 173.186 173.186 174.030 -0.844 RESID 29 (T): CA 62.479 62.479 64.769 -2.290 RESID 29 (T): CB 69.465 69.465 69.499 -0.035 RESID 29 (T): H 8.527 8.527 8.516 0.011 RESID 30 (C): N 128.387 128.387 120.455 7.932 RESID 30 (C): HA 5.943 5.943 5.521 0.422 RESID 30 (C): C 173.846 173.846 174.083 -0.237 RESID 30 (C): CA 56.362 56.362 56.696 -0.334 RESID 30 (C): CB 29.480 29.480 31.465 -1.985 RESID 30 (C): H 8.968 8.968 8.282 0.686 RESID 31 (T): N 126.481 126.481 123.344 3.137 RESID 31 (T): HA 4.433 4.433 4.338 0.095 RESID 31 (T): C 172.609 172.609 173.265 -0.656 RESID 31 (T): CA 61.951 61.951 61.316 0.635 RESID 31 (T): CB 70.567 70.567 69.380 1.187 RESID 31 (T): H 8.614 8.614 8.407 0.207 RESID 32 (T): N 116.418 116.418 118.247 -1.829 RESID 32 (T): HA 5.330 5.330 4.777 0.553 RESID 32 (T): C 172.306 172.306 173.195 -0.889 RESID 32 (T): CA 59.173 59.173 60.738 -1.565 RESID 32 (T): CB 70.917 70.917 69.902 1.015 RESID 32 (T): H 8.299 8.299 8.251 0.048 RESID 33 (F): N 118.067 118.067 124.481 -6.414 RESID 33 (F): HA 4.643 4.643 4.904 -0.261 RESID 33 (F): C 174.341 174.341 174.463 -0.122 RESID 33 (F): CA 56.532 56.532 56.483 0.049 RESID 33 (F): CB 43.309 43.309 42.399 0.910 RESID 33 (F): H 8.890 8.890 8.831 0.059 RESID 34 (E): N 118.499 118.499 116.555 1.944 RESID 34 (E): HA 4.354 4.354 4.873 -0.519 RESID 34 (E): C 175.414 175.414 174.935 0.479 RESID 34 (E): CA 56.692 56.692 56.490 0.202 RESID 34 (E): CB 31.467 31.467 30.310 1.157 RESID 34 (E): H 9.023 9.023 9.031 -0.008 RESID 35 (N): N 109.907 109.907 118.444 -8.537 RESID 35 (N): HA 4.781 4.781 4.717 0.064 RESID 35 (N): C 175.139 175.139 174.793 0.346 RESID 35 (N): CA 52.146 52.146 53.505 -1.359 RESID 35 (N): CB 41.323 41.323 39.283 2.040 RESID 35 (N): H 7.401 7.401 8.264 -0.863 RESID 36 (G): N 106.739 106.739 106.031 0.708 RESID 36 (G): C 174.616 174.616 175.197 -0.581 RESID 36 (G): CA 47.016 47.016 45.255 1.761 RESID 36 (G): H 8.877 8.877 8.041 0.836 RESID 37 (N): N 120.462 120.462 121.541 -1.079 RESID 37 (N): HA 4.362 4.362 4.378 -0.016 RESID 37 (N): C 178.686 178.686 176.322 2.364 RESID 37 (N): CA 56.532 56.532 55.743 0.789 RESID 37 (N): CB 37.584 37.584 38.448 -0.864 RESID 37 (N): H 8.366 8.366 8.692 -0.326 RESID 38 (E): N 119.360 119.360 117.536 1.824 RESID 38 (E): HA 4.070 4.070 4.111 -0.041 RESID 38 (E): C 179.263 179.263 177.562 1.701 RESID 38 (E): CA 58.632 58.632 58.450 0.181 RESID 38 (E): CB 30.532 30.532 28.936 1.595 RESID 38 (E): H 7.990 7.990 8.331 -0.341 RESID 39 (V): N 119.259 119.259 119.739 -0.480 RESID 39 (V): HA 2.768 2.768 3.228 -0.460 RESID 39 (V): C 176.431 176.431 177.533 -1.102 RESID 39 (V): CA 64.943 64.943 63.477 1.466 RESID 39 (V): CB 31.075 31.075 30.953 0.122 RESID 39 (V): H 6.883 6.883 7.784 -0.901 RESID 40 (L): N 119.627 119.627 121.979 -2.352 RESID 40 (L): HA 3.927 3.927 4.004 -0.077 RESID 40 (L): C 179.538 179.538 178.350 1.188 RESID 40 (L): CA 57.940 57.940 58.206 -0.266 RESID 40 (L): CB 41.068 41.068 41.217 -0.149 RESID 40 (L): H 7.692 7.692 7.546 0.146 RESID 41 (A): N 120.051 120.051 119.592 0.459 RESID 41 (A): HA 4.140 4.140 4.128 0.012 RESID 41 (A): C 180.528 180.528 179.655 0.873 RESID 41 (A): CA 54.650 54.650 54.459 0.191 RESID 41 (A): CB 17.866 17.866 18.038 -0.172 RESID 41 (A): H 7.553 7.553 7.591 -0.038 RESID 42 (A): N 122.731 122.731 122.507 0.224 RESID 42 (A): HA 4.199 4.199 4.137 0.062 RESID 42 (A): C 180.198 180.198 180.159 0.039 RESID 42 (A): CA 55.032 55.032 54.549 0.483 RESID 42 (A): CB 19.399 19.399 18.294 1.105 RESID 42 (A): H 7.604 7.604 7.580 0.024 RESID 43 (L): N 119.131 119.131 118.635 0.496 RESID 43 (L): HA 5.206 5.206 3.950 1.256 RESID 43 (L): C 177.421 177.421 178.483 -1.062 RESID 43 (L): CA 55.545 55.545 57.462 -1.917 RESID 43 (L): CB 42.604 42.604 41.027 1.577 RESID 43 (L): H 8.288 8.288 7.959 0.329 RESID 44 (A): N 119.065 119.065 119.553 -0.488 RESID 44 (A): HA 4.229 4.229 4.165 0.064 RESID 44 (A): C 178.686 178.686 178.631 0.055 RESID 44 (A): CA 54.238 54.238 54.060 0.178 RESID 44 (A): CB 18.516 18.516 18.311 0.205 RESID 44 (A): H 7.302 7.302 7.874 -0.572 RESID 45 (S): N 108.656 108.656 114.903 -6.247 RESID 45 (S): HA 4.742 4.742 4.322 0.420 RESID 45 (S): C 173.296 173.296 176.493 -3.197 RESID 45 (S): CA 58.656 58.656 60.632 -1.976 RESID 45 (S): CB 65.407 65.407 63.827 1.580 RESID 45 (S): H 7.728 7.728 8.067 -0.339 RESID 46 (K): N 123.016 123.016 117.138 5.878 RESID 46 (K): HA 4.586 4.586 4.556 0.030 RESID 46 (K): C 172.719 172.719 175.509 -2.790 RESID 46 (K): CA 55.512 55.512 56.642 -1.130 RESID 46 (K): CB 36.225 36.225 33.810 2.415 RESID 46 (K): H 8.101 8.101 7.963 0.138 RESID 47 (T): N 111.780 111.780 113.097 -1.317 RESID 47 (T): HA 4.282 4.282 3.880 0.402 RESID 47 (T): CA 57.806 57.806 61.945 -4.139 RESID 47 (T): CB 70.594 70.594 68.053 2.541 RESID 47 (T): H 7.677 7.677 7.580 0.097 RESID 48 (P): HA 3.905 3.905 3.912 -0.007 RESID 48 (P): C 172.966 172.966 175.899 -2.933 RESID 48 (P): CA 60.865 60.865 61.810 -0.945 RESID 48 (P): CB 30.277 30.277 31.450 -1.173 RESID 49 (D): N 115.035 115.035 120.134 -5.099 RESID 49 (D): HA 4.444 4.444 4.516 -0.072 RESID 49 (D): C 175.634 175.634 175.296 0.338 RESID 49 (D): CA 56.447 56.447 54.936 1.511 RESID 49 (D): CB 42.512 42.512 41.874 0.638 RESID 49 (D): H 8.502 8.502 8.199 0.303 RESID 50 (V): N 112.082 112.082 115.414 -3.332 RESID 50 (V): HA 4.280 4.280 4.503 -0.223 RESID 50 (V): C 171.454 171.454 172.912 -1.458 RESID 50 (V): CA 60.562 60.562 61.093 -0.531 RESID 50 (V): CB 34.636 34.636 34.010 0.626 RESID 50 (V): H 7.173 7.173 7.119 0.054 RESID 51 (L): N 128.247 128.247 125.902 2.345 RESID 51 (L): HA 5.319 5.319 5.174 0.145 RESID 51 (L): C 173.104 173.104 174.845 -1.741 RESID 51 (L): CA 53.218 53.218 53.344 -0.127 RESID 51 (L): CB 46.506 46.506 46.411 0.095 RESID 51 (L): H 8.059 8.059 7.982 0.077 RESID 52 (L): N 128.407 128.407 122.864 5.543 RESID 52 (L): HA 5.501 5.501 5.032 0.469 RESID 52 (L): C 175.414 175.414 175.832 -0.418 RESID 52 (L): CA 54.323 54.323 54.300 0.023 RESID 52 (L): CB 44.521 44.521 43.064 1.457 RESID 52 (L): H 9.242 9.242 8.612 0.630 RESID 53 (S): N 114.946 114.946 118.068 -3.122 RESID 53 (S): HA 5.595 5.595 4.456 1.139 RESID 53 (S): C 174.644 174.644 173.942 0.702 RESID 53 (S): CA 55.954 55.954 59.252 -3.298 RESID 53 (S): CB 66.473 66.473 64.852 1.621 RESID 53 (S): H 8.695 8.695 7.864 0.831 RESID 54 (D): N 128.341 128.341 125.964 2.377 RESID 54 (D): HA 5.325 5.325 4.987 0.338 RESID 54 (D): C 176.816 176.816 175.804 1.012 RESID 54 (D): CA 54.493 54.493 53.085 1.408 RESID 54 (D): CB 42.328 42.328 42.606 -0.278 RESID 54 (D): H 7.886 7.886 8.262 -0.376 RESID 55 (I): N 121.229 121.229 118.957 2.272 RESID 55 (I): HA 4.185 4.185 3.791 0.394 RESID 55 (I): C 175.084 175.084 174.259 0.825 RESID 55 (I): CA 61.542 61.542 62.118 -0.576 RESID 55 (I): CB 39.029 39.029 35.617 3.412 RESID 55 (I): H 8.722 8.722 7.444 1.278 RESID 56 (R): N 124.188 124.188 120.491 3.697 RESID 56 (R): HA 4.505 4.505 4.642 -0.137 RESID 56 (R): C 175.661 175.661 174.996 0.665 RESID 56 (R): CA 55.441 55.441 54.666 0.776 RESID 56 (R): CB 30.362 30.362 30.668 -0.305 RESID 56 (R): H 8.499 8.499 8.678 -0.179 RESID 57 (M): N 122.581 122.581 120.018 2.563 RESID 57 (M): HA 4.821 4.821 5.020 -0.199 RESID 57 (M): CA 53.132 53.132 52.307 0.825 RESID 57 (M): CB 33.445 33.445 33.582 -0.137 RESID 57 (M): H 7.956 7.956 7.899 0.057 RESID 58 (P): HA 4.393 4.393 4.306 0.087 RESID 58 (P): C 177.806 177.806 177.715 0.091 RESID 58 (P): CA 63.499 63.499 64.845 -1.346 RESID 58 (P): CB 31.807 31.807 31.718 0.089 RESID 59 (G): N 111.082 111.082 108.953 2.129 RESID 59 (G): C 173.626 173.626 174.245 -0.619 RESID 59 (G): CA 45.590 45.590 45.410 0.180 RESID 59 (G): H 8.653 8.653 8.440 0.213 RESID 60 (M): N 120.052 120.052 119.662 0.390 RESID 60 (M): HA 4.525 4.525 4.510 0.015 RESID 60 (M): C 173.956 173.956 175.301 -1.345 RESID 60 (M): CA 55.047 55.047 55.902 -0.855 RESID 60 (M): CB 34.506 34.506 33.834 0.672 RESID 60 (M): H 7.968 7.968 7.771 0.197 RESID 61 (D): N 121.306 121.306 120.595 0.711 RESID 61 (D): HA 4.704 4.704 4.725 -0.021 RESID 61 (D): C 176.761 176.761 177.555 -0.794 RESID 61 (D): CA 53.729 53.729 53.917 -0.188 RESID 61 (D): CB 41.069 41.069 40.754 0.315 RESID 61 (D): H 8.379 8.379 8.579 -0.200 RESID 62 (G): N 110.874 110.874 108.436 2.438 RESID 62 (G): C 175.194 175.194 175.748 -0.554 RESID 62 (G): CA 47.101 47.101 46.755 0.346 RESID 62 (G): H 8.707 8.707 8.362 0.345 RESID 63 (L): N 121.299 121.299 121.091 0.208 RESID 63 (L): HA 4.177 4.177 4.425 -0.248 RESID 63 (L): C 178.356 178.356 178.267 0.089 RESID 63 (L): CA 56.878 56.878 56.222 0.656 RESID 63 (L): CB 41.238 41.238 40.374 0.864 RESID 63 (L): H 8.045 8.045 7.673 0.372 RESID 64 (A): N 122.741 122.741 124.086 -1.345 RESID 64 (A): HA 4.062 4.062 4.017 0.045 RESID 64 (A): C 180.556 180.556 178.813 1.743 RESID 64 (A): CA 54.615 54.615 55.087 -0.472 RESID 64 (A): CB 18.000 18.000 17.901 0.099 RESID 64 (A): H 7.859 7.859 8.217 -0.358 RESID 65 (L): N 120.287 120.287 113.751 6.536 RESID 65 (L): HA 4.062 4.062 4.407 -0.345 RESID 65 (L): C 178.191 178.191 178.520 -0.329 RESID 65 (L): CA 58.019 58.019 56.298 1.721 RESID 65 (L): CB 41.238 41.238 42.111 -0.873 RESID 65 (L): H 8.022 8.022 7.771 0.251 RESID 66 (L): N 118.738 118.738 120.507 -1.769 RESID 66 (L): HA 3.858 3.858 4.198 -0.340 RESID 66 (L): C 178.631 178.631 178.899 -0.268 RESID 66 (L): CA 58.346 58.346 56.324 2.022 RESID 66 (L): CB 41.238 41.238 40.724 0.514 RESID 66 (L): H 8.101 8.101 7.649 0.452 RESID 67 (K): N 117.842 117.842 118.513 -0.671 RESID 67 (K): HA 3.982 3.982 4.121 -0.139 RESID 67 (K): C 179.263 179.263 178.104 1.159 RESID 67 (K): CA 59.797 59.797 58.915 0.882 RESID 67 (K): CB 32.207 32.207 32.299 -0.092 RESID 67 (K): H 8.010 8.010 8.242 -0.232 RESID 68 (Q): N 118.875 118.875 117.856 1.019 RESID 68 (Q): HA 4.056 4.056 4.237 -0.181 RESID 68 (Q): C 179.071 179.071 177.497 1.574 RESID 68 (Q): CA 59.073 59.073 58.116 0.957 RESID 68 (Q): CB 28.611 28.611 28.916 -0.305 RESID 68 (Q): H 7.809 7.809 7.609 0.200 RESID 69 (I): N 120.377 120.377 121.870 -1.493 RESID 69 (I): HA 3.530 3.530 3.937 -0.407 RESID 69 (I): C 177.421 177.421 178.346 -0.925 RESID 69 (I): CA 65.878 65.878 64.969 0.909 RESID 69 (I): CB 37.584 37.584 37.682 -0.098 RESID 69 (I): H 8.481 8.481 7.559 0.922 RESID 70 (K): N 117.873 117.873 118.298 -0.425 RESID 70 (K): HA 3.960 3.960 4.100 -0.140 RESID 70 (K): C 178.053 178.053 178.280 -0.227 RESID 70 (K): CA 57.088 57.088 58.983 -1.895 RESID 70 (K): CB 31.212 31.212 32.248 -1.036 RESID 70 (K): H 8.220 8.220 8.003 0.217 RESID 71 (Q): N 116.315 116.315 118.756 -2.441 RESID 71 (Q): HA 3.992 3.992 4.160 -0.168 RESID 71 (Q): C 177.366 177.366 177.703 -0.337 RESID 71 (Q): CA 58.190 58.190 58.157 0.033 RESID 71 (Q): CB 28.665 28.665 28.970 -0.305 RESID 71 (Q): H 7.601 7.601 7.564 0.037 RESID 72 (R): N 116.530 116.530 117.405 -0.875 RESID 72 (R): HA 4.030 4.030 3.989 0.041 RESID 72 (R): C 175.826 175.826 176.327 -0.501 RESID 72 (R): CA 57.222 57.222 57.289 -0.067 RESID 72 (R): CB 31.802 31.802 31.080 0.722 RESID 72 (R): H 7.301 7.301 8.131 -0.830 RESID 73 (H): N 116.755 116.755 116.365 0.390 RESID 73 (H): HA 4.960 4.960 4.865 0.095 RESID 73 (H): CA 53.218 53.218 52.992 0.226 RESID 73 (H): CB 30.562 30.562 30.169 0.393 RESID 73 (H): H 8.331 8.331 7.682 0.649 RESID 74 (P): HA 4.499 4.499 4.432 0.067 RESID 74 (P): C 178.466 178.466 177.468 0.998 RESID 74 (P): CA 65.113 65.113 64.960 0.153 RESID 74 (P): CB 32.095 32.095 32.208 -0.113 RESID 75 (M): N 114.814 114.814 113.232 1.582 RESID 75 (M): HA 4.567 4.567 4.581 -0.014 RESID 75 (M): C 176.046 176.046 175.503 0.543 RESID 75 (M): CA 54.266 54.266 55.489 -1.224 RESID 75 (M): CB 31.288 31.288 31.939 -0.651 RESID 75 (M): H 8.623 8.623 7.708 0.915 RESID 76 (L): N 125.533 125.533 124.001 1.532 RESID 76 (L): HA 4.305 4.305 4.727 -0.422 RESID 76 (L): CA 53.112 53.112 51.063 2.049 RESID 76 (L): CB 43.685 43.685 43.284 0.401 RESID 76 (L): H 7.337 7.337 7.182 0.155 RESID 77 (P): HA 4.446 4.446 4.519 -0.073 RESID 77 (P): C 174.974 174.974 175.310 -0.336 RESID 77 (P): CA 62.827 62.827 62.446 0.381 RESID 77 (P): CB 31.722 31.722 32.075 -0.353 RESID 78 (V): N 123.779 123.779 122.659 1.120 RESID 78 (V): HA 5.024 5.024 4.473 0.551 RESID 78 (V): C 175.441 175.441 175.316 0.125 RESID 78 (V): CA 60.193 60.193 60.917 -0.724 RESID 78 (V): CB 34.294 34.294 35.334 -1.040 RESID 78 (V): H 8.317 8.317 8.250 0.067 RESID 79 (I): N 128.334 128.334 121.674 6.660 RESID 79 (I): HA 4.481 4.481 4.792 -0.311 RESID 79 (I): C 174.479 174.479 174.585 -0.106 RESID 79 (I): CA 59.522 59.522 59.898 -0.376 RESID 79 (I): CB 39.963 39.963 41.959 -1.996 RESID 79 (I): H 9.292 9.292 8.871 0.421 RESID 80 (I): N 127.023 127.023 123.286 3.737 RESID 80 (I): HA 4.859 4.859 4.561 0.298 RESID 80 (I): C 175.029 175.029 175.095 -0.066 RESID 80 (I): CA 58.157 58.157 59.385 -1.228 RESID 80 (I): CB 37.944 37.944 39.864 -1.920 RESID 80 (I): H 7.938 7.938 8.729 -0.791 RESID 81 (M): N 127.255 127.255 124.763 2.492 RESID 81 (M): HA 5.521 5.521 5.605 -0.084 RESID 81 (M): C 174.534 174.534 175.723 -1.189 RESID 81 (M): CA 53.513 53.513 54.796 -1.283 RESID 81 (M): CB 35.483 35.483 35.651 -0.168 RESID 81 (M): H 8.801 8.801 8.884 -0.083 RESID 82 (T): N 112.857 112.857 117.412 -4.555 RESID 82 (T): HA 4.914 4.914 4.477 0.437 RESID 82 (T): C 172.581 172.581 173.495 -0.914 RESID 82 (T): CA 59.561 59.561 63.434 -3.873 RESID 82 (T): CB 69.989 69.989 69.674 0.315 RESID 82 (T): H 7.623 7.623 8.387 -0.764 RESID 83 (A): N 129.541 129.541 126.085 3.456 RESID 83 (A): HA 4.708 4.708 4.015 0.693 RESID 83 (A): CA 52.538 52.538 53.828 -1.290 RESID 83 (A): CB 19.147 19.147 16.846 2.301 RESID 83 (A): H 9.149 9.149 8.324 0.825 RESID 84 (H): HA 4.272 4.272 4.553 -0.281 RESID 84 (H): CA 59.700 59.700 55.953 3.747 RESID 84 (H): CB 30.018 30.018 30.962 -0.944 RESID 85 (S): N 112.633 112.633 114.038 -1.405 RESID 85 (S): HA 4.198 4.198 4.450 -0.252 RESID 85 (S): C 174.506 174.506 172.982 1.524 RESID 85 (S): CA 59.823 59.823 58.768 1.055 RESID 85 (S): CB 62.693 62.693 63.593 -0.900 RESID 85 (S): H 8.224 8.224 7.224 1.000 RESID 86 (D): N 120.886 120.886 120.333 0.553 RESID 86 (D): HA 4.936 4.936 4.643 0.293 RESID 86 (D): C 175.881 175.881 176.493 -0.612 RESID 86 (D): CA 53.934 53.934 54.852 -0.918 RESID 86 (D): CB 42.003 42.003 41.721 0.282 RESID 86 (D): H 7.608 7.608 8.081 -0.473 RESID 87 (L): N 121.913 121.913 121.224 0.689 RESID 87 (L): HA 3.919 3.919 3.574 0.345 RESID 87 (L): C 177.586 177.586 177.980 -0.394 RESID 87 (L): CA 57.837 57.837 58.721 -0.884 RESID 87 (L): CB 42.315 42.315 41.343 0.972 RESID 87 (L): H 7.498 7.498 8.138 -0.640 RESID 88 (D): N 117.621 117.621 117.484 0.137 RESID 88 (D): HA 4.272 4.272 4.221 0.051 RESID 88 (D): C 178.246 178.246 177.440 0.806 RESID 88 (D): CA 56.810 56.810 57.330 -0.519 RESID 88 (D): CB 40.134 40.134 40.270 -0.137 RESID 88 (D): H 8.322 8.322 8.518 -0.196 RESID 89 (A): N 122.874 122.874 121.258 1.616 RESID 89 (A): HA 4.094 4.094 4.333 -0.239 RESID 89 (A): C 179.346 179.346 179.348 -0.002 RESID 89 (A): CA 54.153 54.153 54.358 -0.206 RESID 89 (A): CB 18.261 18.261 18.755 -0.494 RESID 89 (A): H 7.838 7.838 7.583 0.255 RESID 90 (A): N 121.673 121.673 122.182 -0.509 RESID 90 (A): HA 3.933 3.933 4.012 -0.079 RESID 90 (A): C 178.686 178.686 179.837 -1.151 RESID 90 (A): CA 54.663 54.663 55.016 -0.353 RESID 90 (A): CB 18.382 18.382 17.992 0.390 RESID 90 (A): H 7.896 7.896 8.319 -0.423 RESID 91 (V): N 117.749 117.749 116.984 0.765 RESID 91 (V): HA 3.612 3.612 3.972 -0.360 RESID 91 (V): C 178.411 178.411 177.328 1.083 RESID 91 (V): CA 65.181 65.181 66.481 -1.300 RESID 91 (V): CB 31.637 31.637 31.997 -0.360 RESID 91 (V): H 8.098 8.098 8.491 -0.393 RESID 92 (S): N 114.942 114.942 113.451 1.491 RESID 92 (S): HA 4.231 4.231 4.431 -0.200 RESID 92 (S): C 175.826 175.826 175.334 0.492 RESID 92 (S): CA 60.649 60.649 60.142 0.506 RESID 92 (S): CB 63.063 63.063 64.507 -1.444 RESID 92 (S): H 7.825 7.825 7.837 -0.012 RESID 93 (A): N 122.580 122.580 122.726 -0.146 RESID 93 (A): HA 4.057 4.057 4.217 -0.160 RESID 93 (A): C 178.906 178.906 179.640 -0.734 RESID 93 (A): CA 54.317 54.317 54.518 -0.201 RESID 93 (A): CB 18.297 18.297 18.683 -0.386 RESID 93 (A): H 7.861 7.861 8.379 -0.518 RESID 94 (Y): N 118.447 118.447 120.704 -2.257 RESID 94 (Y): HA 4.492 4.492 4.289 0.203 RESID 94 (Y): C 177.393 177.393 177.491 -0.098 RESID 94 (Y): CA 59.251 59.251 59.989 -0.738 RESID 94 (Y): CB 38.434 38.434 38.394 0.040 RESID 94 (Y): H 8.150 8.150 7.904 0.246 RESID 95 (Q): N 119.787 119.787 116.121 3.666 RESID 95 (Q): HA 4.043 4.043 4.068 -0.025 RESID 95 (Q): C 176.981 176.981 176.719 0.262 RESID 95 (Q): CA 57.466 57.466 56.999 0.467 RESID 95 (Q): CB 28.089 28.089 27.743 0.346 RESID 95 (Q): H 8.271 8.271 8.028 0.243 RESID 96 (Q): N 117.878 117.878 118.058 -0.180 RESID 96 (Q): HA 4.345 4.345 4.232 0.113 RESID 96 (Q): C 175.854 175.854 176.582 -0.728 RESID 96 (Q): CA 56.171 56.171 56.373 -0.202 RESID 96 (Q): CB 28.475 28.475 28.303 0.172 RESID 96 (Q): H 7.944 7.944 7.811 0.133 RESID 97 (G): N 106.670 106.670 105.501 1.169 RESID 97 (G): C 174.231 174.231 173.138 1.093 RESID 97 (G): CA 45.486 45.486 44.776 0.710 RESID 97 (G): H 7.949 7.949 7.785 0.164 RESID 98 (A): N 122.898 122.898 120.913 1.985 RESID 98 (A): HA 4.375 4.375 4.387 -0.012 RESID 98 (A): C 175.991 175.991 175.706 0.285 RESID 98 (A): CA 52.168 52.168 50.198 1.970 RESID 98 (A): CB 18.969 18.969 20.227 -1.258 RESID 98 (A): H 7.808 7.808 7.180 0.628 RESID 99 (F): N 123.484 123.484 118.668 4.816 RESID 99 (F): HA 4.350 4.350 4.489 -0.139 RESID 99 (F): CA 59.456 59.456 57.458 1.998 RESID 99 (F): CB 40.440 40.440 41.360 -0.920 RESID 99 (F): H 7.704 7.704 8.230 -0.526 RESID 100 (D): HA 4.504 4.504 3.935 0.569 RESID 100 (D): CA 52.482 52.482 54.102 -1.620 RESID 100 (D): CB 44.200 44.200 40.979 3.221 RESID 101 (Y): N 118.148 118.148 121.278 -3.130 RESID 101 (Y): HA 5.448 5.448 4.548 0.900 RESID 101 (Y): C 173.159 173.159 174.712 -1.553 RESID 101 (Y): CA 55.987 55.987 56.001 -0.014 RESID 101 (Y): CB 41.898 41.898 38.730 3.168 RESID 101 (Y): H 9.546 9.546 7.401 2.145 RESID 102 (L): N 124.100 124.100 121.222 2.878 RESID 102 (L): HA 4.720 4.720 5.077 -0.357 RESID 102 (L): CA 50.499 50.499 51.130 -0.631 RESID 102 (L): CB 45.061 45.061 45.672 -0.611 RESID 102 (L): H 8.901 8.901 8.707 0.194 RESID 103 (P): HA 4.893 4.893 4.681 0.212 RESID 103 (P): C 175.524 175.524 175.365 0.159 RESID 103 (P): CA 61.885 61.885 62.424 -0.539 RESID 103 (P): CB 31.807 31.807 32.221 -0.415 RESID 104 (K): N 118.848 118.848 121.376 -2.528 RESID 104 (K): HA 4.513 4.513 4.849 -0.336 RESID 104 (K): CA 53.218 53.218 53.703 -0.485 RESID 104 (K): CB 34.744 34.744 33.026 1.718 RESID 104 (K): H 8.279 8.279 8.081 0.198 RESID 105 (P): HA 4.299 4.299 4.555 -0.256 RESID 105 (P): C 175.001 175.001 175.347 -0.346 RESID 105 (P): CA 62.394 62.394 62.519 -0.125 RESID 105 (P): CB 34.095 34.095 31.930 2.165 RESID 106 (F): N 116.607 116.607 114.421 2.186 RESID 106 (F): HA 5.170 5.170 4.727 0.443 RESID 106 (F): C 175.221 175.221 173.876 1.345 RESID 106 (F): CA 53.435 53.435 55.906 -2.471 RESID 106 (F): CB 40.400 40.400 40.434 -0.035 RESID 106 (F): H 7.457 7.457 7.512 -0.055 RESID 107 (D): N 122.214 122.214 122.638 -0.424 RESID 107 (D): HA 4.832 4.832 5.054 -0.222 RESID 107 (D): C 177.778 177.778 176.800 0.978 RESID 107 (D): CA 53.242 53.242 53.690 -0.448 RESID 107 (D): CB 42.597 42.597 41.650 0.947 RESID 107 (D): H 9.022 9.022 8.704 0.318 RESID 108 (I): N 127.706 127.706 124.924 2.782 RESID 108 (I): HA 3.965 3.965 3.749 0.216 RESID 108 (I): C 176.046 176.046 177.041 -0.995 RESID 108 (I): CA 62.989 62.989 65.003 -2.014 RESID 108 (I): CB 37.754 37.754 37.961 -0.207 RESID 108 (I): H 8.860 8.860 8.895 -0.035 RESID 109 (D): N 120.058 120.058 118.729 1.329 RESID 109 (D): HA 4.388 4.388 4.378 0.010 RESID 109 (D): C 179.786 179.786 179.099 0.687 RESID 109 (D): CA 57.494 57.494 57.730 -0.236 RESID 109 (D): CB 40.054 40.054 39.839 0.215 RESID 109 (D): H 8.079 8.079 8.680 -0.601 RESID 110 (E): N 121.559 121.559 119.952 1.607 RESID 110 (E): HA 4.068 4.068 4.238 -0.170 RESID 110 (E): C 179.043 179.043 178.382 0.661 RESID 110 (E): CA 58.826 58.826 58.481 0.345 RESID 110 (E): CB 29.343 29.343 29.806 -0.463 RESID 110 (E): H 8.012 8.012 8.022 -0.010 RESID 111 (A): N 122.267 122.267 123.460 -1.193 RESID 111 (A): HA 3.754 3.754 3.997 -0.243 RESID 111 (A): C 178.493 178.493 179.465 -0.972 RESID 111 (A): CA 55.172 55.172 55.297 -0.124 RESID 111 (A): CB 18.382 18.382 18.162 0.220 RESID 111 (A): H 7.897 7.897 8.382 -0.485 RESID 112 (V): N 116.527 116.527 117.753 -1.226 RESID 112 (V): HA 3.167 3.167 3.634 -0.467 RESID 112 (V): C 177.201 177.201 178.135 -0.934 RESID 112 (V): CA 67.145 67.145 66.489 0.656 RESID 112 (V): CB 31.552 31.552 31.082 0.470 RESID 112 (V): H 8.018 8.018 8.432 -0.414 RESID 113 (A): N 119.895 119.895 121.644 -1.749 RESID 113 (A): HA 4.138 4.138 4.190 -0.052 RESID 113 (A): CA 54.832 54.832 54.551 0.281 RESID 113 (A): CB 17.872 17.872 18.566 -0.694 RESID 113 (A): H 7.673 7.673 7.393 0.280 RESID 114 (L): N 120.650 120.650 120.343 0.307 RESID 114 (L): HA 4.083 4.083 4.091 -0.008 RESID 114 (L): C 178.466 178.466 178.334 0.132 RESID 114 (L): CA 58.020 58.020 57.743 0.277 RESID 114 (L): CB 41.833 41.833 42.001 -0.168 RESID 114 (L): H 7.840 7.840 7.850 -0.010 RESID 115 (V): N 119.480 119.480 117.752 1.728 RESID 115 (V): HA 3.212 3.212 3.560 -0.348 RESID 115 (V): C 177.448 177.448 176.883 0.565 RESID 115 (V): CA 67.201 67.201 65.500 1.701 RESID 115 (V): CB 30.672 30.672 31.573 -0.901 RESID 115 (V): H 7.824 7.824 7.759 0.065 RESID 116 (E): N 117.473 117.473 119.560 -2.087 RESID 116 (E): HA 3.789 3.789 3.972 -0.183 RESID 116 (E): C 179.566 179.566 179.139 0.427 RESID 116 (E): CA 59.930 59.930 59.646 0.284 RESID 116 (E): CB 29.096 29.096 29.075 0.022 RESID 116 (E): H 8.465 8.465 7.610 0.855 RESID 117 (R): N 120.128 120.128 118.645 1.483 RESID 117 (R): HA 4.064 4.064 4.095 -0.031 RESID 117 (R): C 178.438 178.438 178.296 0.142 RESID 117 (R): CA 59.278 59.278 59.090 0.188 RESID 117 (R): CB 30.277 30.277 29.780 0.497 RESID 117 (R): H 8.012 8.012 7.698 0.314 RESID 118 (A): N 122.270 122.270 121.430 0.840 RESID 118 (A): HA 3.456 3.456 3.849 -0.393 RESID 118 (A): C 178.741 178.741 179.110 -0.369 RESID 118 (A): CA 54.578 54.578 54.366 0.212 RESID 118 (A): CB 18.158 18.158 18.149 0.009 RESID 118 (A): H 7.958 7.958 7.243 0.715 RESID 119 (I): N 115.269 115.269 117.733 -2.464 RESID 119 (I): HA 3.728 3.728 3.965 -0.237 RESID 119 (I): C 177.366 177.366 178.658 -1.292 RESID 119 (I): CA 63.669 63.669 64.910 -1.241 RESID 119 (I): CB 37.798 37.798 38.039 -0.241 RESID 119 (I): H 7.753 7.753 7.629 0.124 RESID 120 (S): N 115.135 115.135 114.844 0.291 RESID 120 (S): HA 4.275 4.275 4.025 0.250 RESID 120 (S): C 175.084 175.084 176.547 -1.463 RESID 120 (S): CA 59.816 59.816 61.010 -1.194 RESID 120 (S): CB 63.380 63.380 62.827 0.553 RESID 120 (S): H 7.816 7.816 8.114 -0.298 RESID 121 (H): N 119.908 119.908 120.177 -0.269 RESID 121 (H): HA 4.422 4.422 4.169 0.253 RESID 121 (H): C 175.029 175.029 175.550 -0.521 RESID 121 (H): CA 57.236 57.236 58.143 -0.907 RESID 121 (H): CB 29.428 29.428 29.729 -0.301 RESID 121 (H): H 7.910 7.910 7.304 0.606 RESID 122 (Y): N 118.880 118.880 116.550 2.330 RESID 122 (Y): HA 4.426 4.426 4.734 -0.308 RESID 122 (Y): C 175.276 175.276 174.901 0.375 RESID 122 (Y): CA 58.449 58.449 57.618 0.831 RESID 122 (Y): CB 38.604 38.604 38.212 0.393 RESID 122 (Y): H 7.766 7.766 7.830 -0.064 RESID 123 (Q): N 121.479 121.479 117.389 4.090 RESID 123 (Q): HA 4.270 4.270 4.332 -0.062 RESID 123 (Q): C 174.534 174.534 175.296 -0.762 RESID 123 (Q): CA 55.512 55.512 55.872 -0.360 RESID 123 (Q): CB 29.768 29.768 31.001 -1.233 RESID 123 (Q): H 7.878 7.878 7.953 -0.075 N HA C CA CB H RESID 3 (R): 4.152 0.272 0.191 -0.795 1.044 0.230 RESID 4 (G): 1.106 ----- -2.330 0.924 ----- 0.303 RESID 5 (I): -1.927 0.686 0.504 -0.977 0.200 1.277 RESID 6 (V): 3.292 -0.134 -0.927 -1.231 0.733 1.192 RESID 7 (W): 0.515 1.118 -0.086 -1.474 0.077 -0.038 RESID 8 (V): 4.336 0.400 -0.326 -0.806 -0.521 -0.932 RESID 9 (V): 3.223 0.313 -0.791 -1.099 0.102 0.437 RESID 10 (D): -0.632 -0.330 0.327 2.174 0.564 -0.181 RESID 11 (D): 8.614 -0.373 0.868 2.460 0.210 0.396 RESID 12 (D): 1.974 -0.344 0.903 0.166 -3.224 1.404 RESID 13 (S): 6.021 -0.503 -0.008 -0.281 -0.715 0.091 RESID 14 (S): 2.146 0.011 -0.121 0.148 -0.067 -0.134 RESID 15 (I): 3.206 0.070 -0.198 -3.020 -1.100 -0.964 RESID 16 (R): -2.305 -0.541 -1.025 2.693 0.265 0.055 RESID 17 (W): -6.298 0.209 ----- -0.729 -0.004 -0.351 RESID 18 (V): -2.010 0.970 1.495 0.568 0.358 -0.254 RESID 19 (L): 2.601 -0.074 -1.171 0.634 0.266 0.687 RESID 20 (E): -0.223 -0.149 -0.061 1.245 -0.914 0.250 RESID 21 (R): -2.342 -0.068 1.296 -0.591 0.550 -0.346 RESID 22 (A): -0.015 0.052 1.429 -0.044 0.986 0.220 RESID 23 (L): 0.234 -0.249 -0.098 1.319 -2.516 1.363 RESID 24 (A): -1.001 0.601 2.865 -0.144 -0.608 0.190 RESID 25 (G): 2.250 ----- -0.160 1.070 ----- -0.341 RESID 26 (A): -1.747 0.091 -0.391 0.023 -1.367 -0.162 RESID 27 (G): -0.619 ----- 0.276 0.053 ----- 0.074 RESID 28 (L): 2.426 -0.192 -0.374 0.768 -1.855 0.103 RESID 29 (T): 1.675 0.151 -0.844 -2.290 -0.035 0.011 RESID 30 (C): 7.932 0.422 -0.237 -0.334 -1.985 0.686 RESID 31 (T): 3.137 0.095 -0.656 0.635 1.187 0.207 RESID 32 (T): -1.829 0.553 -0.889 -1.565 1.015 0.048 RESID 33 (F): -6.414 -0.261 -0.122 0.049 0.910 0.059 RESID 34 (E): 1.944 -0.519 0.479 0.202 1.157 -0.008 RESID 35 (N): -8.537 0.064 0.346 -1.359 2.040 -0.863 RESID 36 (G): 0.708 ----- -0.581 1.761 ----- 0.836 RESID 37 (N): -1.079 -0.016 2.364 0.789 -0.864 -0.326 RESID 38 (E): 1.824 -0.041 1.701 0.181 1.595 -0.341 RESID 39 (V): -0.480 -0.460 -1.102 1.466 0.122 -0.901 RESID 40 (L): -2.352 -0.077 1.188 -0.266 -0.149 0.146 RESID 41 (A): 0.459 0.012 0.873 0.191 -0.172 -0.038 RESID 42 (A): 0.224 0.062 0.039 0.483 1.105 0.024 RESID 43 (L): 0.496 1.256 -1.062 -1.917 1.577 0.329 RESID 44 (A): -0.488 0.064 0.055 0.178 0.205 -0.572 RESID 45 (S): -6.247 0.420 -3.197 -1.976 1.580 -0.339 RESID 46 (K): 5.878 0.030 -2.790 -1.130 2.415 0.138 RESID 47 (T): -1.317 0.402 ----- -4.139 2.541 0.097 RESID 48 (P): ----- -0.007 -2.933 -0.945 -1.173 ----- RESID 49 (D): -5.099 -0.072 0.338 1.511 0.638 0.303 RESID 50 (V): -3.332 -0.223 -1.458 -0.531 0.626 0.054 RESID 51 (L): 2.345 0.145 -1.741 -0.127 0.095 0.077 RESID 52 (L): 5.543 0.469 -0.418 0.023 1.457 0.630 RESID 53 (S): -3.122 1.139 0.702 -3.298 1.621 0.831 RESID 54 (D): 2.377 0.338 1.012 1.408 -0.278 -0.376 RESID 55 (I): 2.272 0.394 0.825 -0.576 3.412 1.278 RESID 56 (R): 3.697 -0.137 0.665 0.776 -0.305 -0.179 RESID 57 (M): 2.563 -0.199 ----- 0.825 -0.137 0.057 RESID 58 (P): ----- 0.087 0.091 -1.346 0.089 ----- RESID 59 (G): 2.129 ----- -0.619 0.180 ----- 0.213 RESID 60 (M): 0.390 0.015 -1.345 -0.855 0.672 0.197 RESID 61 (D): 0.711 -0.021 -0.794 -0.188 0.315 -0.200 RESID 62 (G): 2.438 ----- -0.554 0.346 ----- 0.345 RESID 63 (L): 0.208 -0.248 0.089 0.656 0.864 0.372 RESID 64 (A): -1.345 0.045 1.743 -0.472 0.099 -0.358 RESID 65 (L): 6.536 -0.345 -0.329 1.721 -0.873 0.251 RESID 66 (L): -1.769 -0.340 -0.268 2.022 0.514 0.452 RESID 67 (K): -0.671 -0.139 1.159 0.882 -0.092 -0.232 RESID 68 (Q): 1.019 -0.181 1.574 0.957 -0.305 0.200 RESID 69 (I): -1.493 -0.407 -0.925 0.909 -0.098 0.922 RESID 70 (K): -0.425 -0.140 -0.227 -1.895 -1.036 0.217 RESID 71 (Q): -2.441 -0.168 -0.337 0.033 -0.305 0.037 RESID 72 (R): -0.875 0.041 -0.501 -0.067 0.722 -0.830 RESID 73 (H): 0.390 0.095 ----- 0.226 0.393 0.649 RESID 74 (P): ----- 0.067 0.998 0.153 -0.113 ----- RESID 75 (M): 1.582 -0.014 0.543 -1.224 -0.651 0.915 RESID 76 (L): 1.532 -0.422 ----- 2.049 0.401 0.155 RESID 77 (P): ----- -0.073 -0.336 0.381 -0.353 ----- RESID 78 (V): 1.120 0.551 0.125 -0.724 -1.040 0.067 RESID 79 (I): 6.660 -0.311 -0.106 -0.376 -1.996 0.421 RESID 80 (I): 3.737 0.298 -0.066 -1.228 -1.920 -0.791 RESID 81 (M): 2.492 -0.084 -1.189 -1.283 -0.168 -0.083 RESID 82 (T): -4.555 0.437 -0.914 -3.873 0.315 -0.764 RESID 83 (A): 3.456 0.693 ----- -1.290 2.301 0.825 RESID 84 (H): ----- -0.281 ----- 3.747 -0.944 ----- RESID 85 (S): -1.405 -0.252 1.524 1.055 -0.900 1.000 RESID 86 (D): 0.553 0.293 -0.612 -0.918 0.282 -0.473 RESID 87 (L): 0.689 0.345 -0.394 -0.884 0.972 -0.640 RESID 88 (D): 0.137 0.051 0.806 -0.519 -0.137 -0.196 RESID 89 (A): 1.616 -0.239 -0.002 -0.206 -0.494 0.255 RESID 90 (A): -0.509 -0.079 -1.151 -0.353 0.390 -0.423 RESID 91 (V): 0.765 -0.360 1.083 -1.300 -0.360 -0.393 RESID 92 (S): 1.491 -0.200 0.492 0.506 -1.444 -0.012 RESID 93 (A): -0.146 -0.160 -0.734 -0.201 -0.386 -0.518 RESID 94 (Y): -2.257 0.203 -0.098 -0.738 0.040 0.246 RESID 95 (Q): 3.666 -0.025 0.262 0.467 0.346 0.243 RESID 96 (Q): -0.180 0.113 -0.728 -0.202 0.172 0.133 RESID 97 (G): 1.169 ----- 1.093 0.710 ----- 0.164 RESID 98 (A): 1.985 -0.012 0.285 1.970 -1.258 0.628 RESID 99 (F): 4.816 -0.139 ----- 1.998 -0.920 -0.526 RESID 100 (D): ----- 0.569 ----- -1.620 3.221 ----- RESID 101 (Y): -3.130 0.900 -1.553 -0.014 3.168 2.145 RESID 102 (L): 2.878 -0.357 ----- -0.631 -0.611 0.194 RESID 103 (P): ----- 0.212 0.159 -0.539 -0.415 ----- RESID 104 (K): -2.528 -0.336 ----- -0.485 1.718 0.198 RESID 105 (P): ----- -0.256 -0.346 -0.125 2.165 ----- RESID 106 (F): 2.186 0.443 1.345 -2.471 -0.035 -0.055 RESID 107 (D): -0.424 -0.222 0.978 -0.448 0.947 0.318 RESID 108 (I): 2.782 0.216 -0.995 -2.014 -0.207 -0.035 RESID 109 (D): 1.329 0.010 0.687 -0.236 0.215 -0.601 RESID 110 (E): 1.607 -0.170 0.661 0.345 -0.463 -0.010 RESID 111 (A): -1.193 -0.243 -0.972 -0.124 0.220 -0.485 RESID 112 (V): -1.226 -0.467 -0.934 0.656 0.470 -0.414 RESID 113 (A): -1.749 -0.052 ----- 0.281 -0.694 0.280 RESID 114 (L): 0.307 -0.008 0.132 0.277 -0.168 -0.010 RESID 115 (V): 1.728 -0.348 0.565 1.701 -0.901 0.065 RESID 116 (E): -2.087 -0.183 0.427 0.284 0.022 0.855 RESID 117 (R): 1.483 -0.031 0.142 0.188 0.497 0.314 RESID 118 (A): 0.840 -0.393 -0.369 0.212 0.009 0.715 RESID 119 (I): -2.464 -0.237 -1.292 -1.241 -0.241 0.124 RESID 120 (S): 0.291 0.250 -1.463 -1.194 0.553 -0.298 RESID 121 (H): -0.269 0.253 -0.521 -0.907 -0.301 0.606 RESID 122 (Y): 2.330 -0.308 0.375 0.831 0.393 -0.064 RESID 123 (Q): 4.090 -0.062 -0.762 -0.360 -1.233 -0.075 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 113 Average Difference: -0.617 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 129 Average Difference: -0.050 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 109 Average Difference: 0.087 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 122 Average Difference: 0.118 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 115 Average Difference: -0.142 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 113 Average Difference: -0.112 +/- 0.534 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.132 0.301 RESID 2 (Q): CA 55.564 55.564 56.703 -1.139 RESID 2 (Q): CB 29.600 29.600 27.073 2.527 RESID 3 (R): N 121.252 121.252 117.613 3.639 RESID 3 (R): HA 4.365 4.365 4.335 0.030 RESID 3 (R): C 175.634 175.634 175.208 0.426 RESID 3 (R): CA 55.991 55.991 56.059 -0.069 RESID 3 (R): CB 31.297 31.297 30.410 0.887 RESID 3 (R): H 8.429 8.429 8.058 0.371 RESID 4 (G): N 107.663 107.663 109.076 -1.413 RESID 4 (G): C 171.041 171.041 173.138 -2.097 RESID 4 (G): CA 45.316 45.316 44.710 0.606 RESID 4 (G): H 7.963 7.963 7.794 0.169 RESID 5 (I): N 122.603 122.603 124.036 -1.433 RESID 5 (I): HA 4.699 4.699 4.023 0.676 RESID 5 (I): C 175.359 175.359 174.961 0.398 RESID 5 (I): CA 60.610 60.610 61.498 -0.888 RESID 5 (I): CB 39.576 39.576 39.309 0.266 RESID 5 (I): H 9.610 9.610 8.103 1.507 RESID 6 (V): N 127.905 127.905 125.770 2.135 RESID 6 (V): HA 4.812 4.812 4.909 -0.097 RESID 6 (V): C 174.204 174.204 175.419 -1.215 RESID 6 (V): CA 59.559 59.559 60.852 -1.293 RESID 6 (V): CB 34.526 34.526 32.821 1.705 RESID 6 (V): H 9.090 9.090 7.986 1.104 RESID 7 (W): N 127.467 127.467 128.854 -1.387 RESID 7 (W): HA 6.454 6.454 5.260 1.194 RESID 7 (W): C 175.056 175.056 175.317 -0.261 RESID 7 (W): CA 52.878 52.878 54.281 -1.403 RESID 7 (W): CB 33.134 33.134 31.867 1.267 RESID 7 (W): H 8.497 8.497 8.532 -0.035 RESID 8 (V): N 122.068 122.068 119.293 2.775 RESID 8 (V): HA 5.086 5.086 4.536 0.550 RESID 8 (V): C 173.874 173.874 173.906 -0.032 RESID 8 (V): CA 60.486 60.486 61.036 -0.550 RESID 8 (V): CB 35.715 35.715 35.786 -0.071 RESID 8 (V): H 8.583 8.583 9.340 -0.757 RESID 9 (V): N 127.733 127.733 123.997 3.736 RESID 9 (V): HA 4.961 4.961 4.649 0.312 RESID 9 (V): C 173.131 173.131 173.554 -0.423 RESID 9 (V): CA 59.675 59.675 60.254 -0.579 RESID 9 (V): CB 32.911 32.911 34.301 -1.391 RESID 9 (V): H 9.107 9.107 8.457 0.650 RESID 10 (D): N 124.306 124.306 126.252 -1.946 RESID 10 (D): HA 4.569 4.569 5.072 -0.503 RESID 10 (D): C 175.029 175.029 174.361 0.668 RESID 10 (D): CA 54.747 54.747 53.278 1.469 RESID 10 (D): CB 44.109 44.109 43.280 0.829 RESID 10 (D): H 7.775 7.775 8.084 -0.309 RESID 11 (D): N 126.714 126.714 117.524 9.190 RESID 11 (D): HA 4.535 4.535 4.816 -0.281 RESID 11 (D): C 175.689 175.689 175.326 0.363 RESID 11 (D): CA 55.718 55.718 53.846 1.872 RESID 11 (D): CB 42.074 42.074 42.529 -0.455 RESID 11 (D): H 9.033 9.033 8.553 0.480 RESID 12 (D): N 121.877 121.877 118.776 3.101 RESID 12 (D): HA 4.646 4.646 4.865 -0.219 RESID 12 (D): C 177.036 177.036 176.520 0.516 RESID 12 (D): CA 53.303 53.303 53.504 -0.201 RESID 12 (D): CB 41.164 41.164 43.396 -2.232 RESID 12 (D): H 9.570 9.570 7.913 1.657 RESID 13 (S): N 123.799 123.799 119.003 4.796 RESID 13 (S): HA 3.761 3.761 4.256 -0.495 RESID 13 (S): C 176.156 176.156 175.951 0.205 RESID 13 (S): CA 61.186 61.186 61.961 -0.775 RESID 13 (S): CB 62.749 62.749 63.151 -0.402 RESID 13 (S): H 8.850 8.850 8.808 0.042 RESID 14 (S): N 119.123 119.123 117.679 1.444 RESID 14 (S): HA 4.361 4.361 4.364 -0.003 RESID 14 (S): C 176.404 176.404 176.309 0.095 RESID 14 (S): CA 61.730 61.730 61.001 0.729 RESID 14 (S): CB 62.548 62.548 62.696 -0.148 RESID 14 (S): H 8.531 8.531 8.536 -0.005 RESID 15 (I): N 123.637 123.637 121.566 2.071 RESID 15 (I): HA 3.945 3.945 3.968 -0.023 RESID 15 (I): C 177.861 177.861 177.660 0.201 RESID 15 (I): CA 61.200 61.200 63.329 -2.129 RESID 15 (I): CB 35.886 35.886 37.066 -1.180 RESID 15 (I): H 7.206 7.206 8.021 -0.815 RESID 16 (R): N 116.694 116.694 118.688 -1.994 RESID 16 (R): HA 3.723 3.723 4.203 -0.480 RESID 16 (R): C 177.448 177.448 178.112 -0.664 RESID 16 (R): CA 61.573 61.573 58.792 2.781 RESID 16 (R): CB 30.447 30.447 29.624 0.823 RESID 16 (R): H 7.562 7.562 7.459 0.103 RESID 17 (W): N 116.848 116.848 123.364 -6.516 RESID 17 (W): HA 4.471 4.471 4.340 0.131 RESID 17 (W): CA 60.440 60.440 62.211 -1.770 RESID 17 (W): CB 29.292 29.292 29.680 -0.388 RESID 17 (W): H 8.005 8.005 8.364 -0.359 RESID 18 (V): N 116.964 116.964 115.761 1.203 RESID 18 (V): HA 3.675 3.675 2.798 0.877 RESID 18 (V): C 179.181 179.181 177.668 1.513 RESID 18 (V): CA 65.708 65.708 65.423 0.285 RESID 18 (V): CB 31.637 31.637 31.287 0.350 RESID 18 (V): H 8.110 8.110 7.536 0.574 RESID 19 (L): N 120.186 120.186 119.000 1.186 RESID 19 (L): HA 4.075 4.075 4.223 -0.148 RESID 19 (L): C 177.778 177.778 178.802 -1.024 RESID 19 (L): CA 57.822 57.822 56.882 0.940 RESID 19 (L): CB 41.781 41.781 41.831 -0.050 RESID 19 (L): H 8.073 8.073 7.433 0.640 RESID 20 (E): N 120.193 120.193 120.717 -0.524 RESID 20 (E): HA 3.941 3.941 3.972 -0.031 RESID 20 (E): C 178.603 178.603 179.039 -0.436 RESID 20 (E): CA 60.610 60.610 59.995 0.615 RESID 20 (E): CB 29.088 29.088 29.616 -0.528 RESID 20 (E): H 8.387 8.387 8.225 0.162 RESID 21 (R): N 116.076 116.076 118.157 -2.081 RESID 21 (R): HA 3.893 3.893 3.925 -0.032 RESID 21 (R): C 179.676 179.676 178.460 1.216 RESID 21 (R): CA 58.449 58.449 59.253 -0.804 RESID 21 (R): CB 29.853 29.853 29.713 0.140 RESID 21 (R): H 7.602 7.602 8.139 -0.537 RESID 22 (A): N 122.405 122.405 122.165 0.240 RESID 22 (A): HA 4.097 4.097 4.040 0.057 RESID 22 (A): C 180.501 180.501 179.426 1.075 RESID 22 (A): CA 54.578 54.578 54.830 -0.252 RESID 22 (A): CB 19.232 19.232 18.221 1.011 RESID 22 (A): H 7.992 7.992 7.487 0.505 RESID 23 (L): N 118.026 118.026 116.848 1.178 RESID 23 (L): HA 4.001 4.001 4.229 -0.228 RESID 23 (L): C 178.878 178.878 179.140 -0.262 RESID 23 (L): CA 57.721 57.721 56.615 1.106 RESID 23 (L): CB 39.655 39.655 41.999 -2.344 RESID 23 (L): H 8.825 8.825 7.322 1.503 RESID 24 (A): N 122.159 122.159 122.533 -0.374 RESID 24 (A): HA 4.633 4.633 4.062 0.571 RESID 24 (A): C 183.141 183.141 179.037 4.104 RESID 24 (A): CA 54.747 54.747 54.537 0.210 RESID 24 (A): CB 17.702 17.702 18.698 -0.997 RESID 24 (A): H 8.125 8.125 8.259 -0.134 RESID 25 (G): N 106.891 106.891 105.317 1.574 RESID 25 (G): C 174.286 174.286 174.075 0.211 RESID 25 (G): CA 46.421 46.421 44.889 1.532 RESID 25 (G): H 7.870 7.870 8.112 -0.242 RESID 26 (A): N 121.819 121.819 123.546 -1.727 RESID 26 (A): HA 4.499 4.499 4.562 -0.063 RESID 26 (A): C 176.953 176.953 177.983 -1.030 RESID 26 (A): CA 51.519 51.519 51.092 0.427 RESID 26 (A): CB 18.722 18.722 19.993 -1.271 RESID 26 (A): H 7.285 7.285 7.198 0.087 RESID 27 (G): N 106.197 106.197 106.955 -0.758 RESID 27 (G): C 173.956 173.956 172.865 1.091 RESID 27 (G): CA 45.316 45.316 45.250 0.066 RESID 27 (G): H 7.824 7.824 8.586 -0.762 RESID 28 (L): N 120.291 120.291 117.427 2.864 RESID 28 (L): HA 4.575 4.575 4.710 -0.135 RESID 28 (L): C 175.881 175.881 176.752 -0.871 RESID 28 (L): CA 53.643 53.643 52.831 0.812 RESID 28 (L): CB 42.485 42.485 44.843 -2.357 RESID 28 (L): H 7.678 7.678 7.080 0.598 RESID 29 (T): N 118.040 118.040 117.990 0.050 RESID 29 (T): HA 4.335 4.335 4.241 0.094 RESID 29 (T): C 173.186 173.186 174.019 -0.833 RESID 29 (T): CA 62.479 62.479 64.448 -1.969 RESID 29 (T): CB 69.465 69.465 69.414 0.051 RESID 29 (T): H 8.527 8.527 8.675 -0.148 RESID 30 (C): N 128.387 128.387 121.778 6.609 RESID 30 (C): HA 5.943 5.943 5.251 0.692 RESID 30 (C): C 173.846 173.846 174.344 -0.498 RESID 30 (C): CA 56.362 56.362 56.954 -0.592 RESID 30 (C): CB 29.480 29.480 29.767 -0.287 RESID 30 (C): H 8.968 8.968 8.532 0.436 RESID 31 (T): N 126.481 126.481 123.519 2.962 RESID 31 (T): HA 4.433 4.433 4.407 0.026 RESID 31 (T): C 172.609 172.609 173.291 -0.682 RESID 31 (T): CA 61.951 61.951 61.547 0.404 RESID 31 (T): CB 70.567 70.567 69.913 0.654 RESID 31 (T): H 8.614 8.614 8.574 0.040 RESID 32 (T): N 116.418 116.418 118.397 -1.979 RESID 32 (T): HA 5.330 5.330 5.264 0.066 RESID 32 (T): C 172.306 172.306 172.829 -0.523 RESID 32 (T): CA 59.173 59.173 60.359 -1.186 RESID 32 (T): CB 70.917 70.917 69.648 1.269 RESID 32 (T): H 8.299 8.299 8.207 0.092 RESID 33 (F): N 118.067 118.067 123.623 -5.556 RESID 33 (F): HA 4.643 4.643 4.821 -0.178 RESID 33 (F): C 174.341 174.341 176.603 -2.262 RESID 33 (F): CA 56.532 56.532 55.980 0.552 RESID 33 (F): CB 43.309 43.309 41.990 1.319 RESID 33 (F): H 8.890 8.890 8.865 0.025 RESID 34 (E): N 118.499 118.499 118.232 0.267 RESID 34 (E): HA 4.354 4.354 4.703 -0.349 RESID 34 (E): C 175.414 175.414 175.639 -0.225 RESID 34 (E): CA 56.692 56.692 56.157 0.535 RESID 34 (E): CB 31.467 31.467 31.764 -0.297 RESID 34 (E): H 9.023 9.023 8.953 0.070 RESID 35 (N): N 109.907 109.907 118.828 -8.921 RESID 35 (N): HA 4.781 4.781 5.030 -0.249 RESID 35 (N): C 175.139 175.139 176.634 -1.495 RESID 35 (N): CA 52.146 52.146 52.415 -0.269 RESID 35 (N): CB 41.323 41.323 40.352 0.971 RESID 35 (N): H 7.401 7.401 7.690 -0.289 RESID 36 (G): N 106.739 106.739 113.114 -6.375 RESID 36 (G): C 174.616 174.616 175.355 -0.739 RESID 36 (G): CA 47.016 47.016 47.306 -0.290 RESID 36 (G): H 8.877 8.877 9.073 -0.196 RESID 37 (N): N 120.462 120.462 118.637 1.825 RESID 37 (N): HA 4.362 4.362 4.436 -0.074 RESID 37 (N): C 178.686 178.686 177.289 1.397 RESID 37 (N): CA 56.532 56.532 55.636 0.896 RESID 37 (N): CB 37.584 37.584 38.489 -0.904 RESID 37 (N): H 8.366 8.366 8.611 -0.245 RESID 38 (E): N 119.360 119.360 117.501 1.859 RESID 38 (E): HA 4.070 4.070 4.249 -0.179 RESID 38 (E): C 179.263 179.263 177.685 1.578 RESID 38 (E): CA 58.632 58.632 57.823 0.809 RESID 38 (E): CB 30.532 30.532 30.024 0.508 RESID 38 (E): H 7.990 7.990 8.229 -0.239 RESID 39 (V): N 119.259 119.259 119.526 -0.267 RESID 39 (V): HA 2.768 2.768 3.134 -0.366 RESID 39 (V): C 176.431 176.431 177.273 -0.842 RESID 39 (V): CA 64.943 64.943 65.449 -0.506 RESID 39 (V): CB 31.075 31.075 31.867 -0.792 RESID 39 (V): H 6.883 6.883 7.661 -0.778 RESID 40 (L): N 119.627 119.627 121.165 -1.538 RESID 40 (L): HA 3.927 3.927 3.989 -0.062 RESID 40 (L): C 179.538 179.538 178.034 1.504 RESID 40 (L): CA 57.940 57.940 58.077 -0.137 RESID 40 (L): CB 41.068 41.068 41.494 -0.426 RESID 40 (L): H 7.692 7.692 8.015 -0.323 RESID 41 (A): N 120.051 120.051 119.669 0.382 RESID 41 (A): HA 4.140 4.140 4.141 -0.001 RESID 41 (A): C 180.528 180.528 179.283 1.245 RESID 41 (A): CA 54.650 54.650 54.447 0.203 RESID 41 (A): CB 17.866 17.866 17.961 -0.095 RESID 41 (A): H 7.553 7.553 7.891 -0.338 RESID 42 (A): N 122.731 122.731 122.446 0.285 RESID 42 (A): HA 4.199 4.199 4.160 0.039 RESID 42 (A): C 180.198 180.198 180.413 -0.215 RESID 42 (A): CA 55.032 55.032 54.557 0.475 RESID 42 (A): CB 19.399 19.399 18.207 1.192 RESID 42 (A): H 7.604 7.604 7.204 0.400 RESID 43 (L): N 119.131 119.131 118.519 0.612 RESID 43 (L): HA 5.206 5.206 3.989 1.217 RESID 43 (L): C 177.421 177.421 179.066 -1.645 RESID 43 (L): CA 55.545 55.545 57.473 -1.928 RESID 43 (L): CB 42.604 42.604 41.034 1.570 RESID 43 (L): H 8.288 8.288 8.035 0.253 RESID 44 (A): N 119.065 119.065 119.207 -0.142 RESID 44 (A): HA 4.229 4.229 4.217 0.012 RESID 44 (A): C 178.686 178.686 178.563 0.123 RESID 44 (A): CA 54.238 54.238 53.766 0.472 RESID 44 (A): CB 18.516 18.516 18.384 0.132 RESID 44 (A): H 7.302 7.302 7.778 -0.476 RESID 45 (S): N 108.656 108.656 115.723 -7.067 RESID 45 (S): HA 4.742 4.742 4.387 0.355 RESID 45 (S): C 173.296 173.296 176.325 -3.029 RESID 45 (S): CA 58.656 58.656 60.904 -2.248 RESID 45 (S): CB 65.407 65.407 63.766 1.641 RESID 45 (S): H 7.728 7.728 8.174 -0.446 RESID 46 (K): N 123.016 123.016 117.138 5.878 RESID 46 (K): HA 4.586 4.586 4.584 0.002 RESID 46 (K): C 172.719 172.719 175.899 -3.180 RESID 46 (K): CA 55.512 55.512 56.263 -0.751 RESID 46 (K): CB 36.225 36.225 34.549 1.676 RESID 46 (K): H 8.101 8.101 7.857 0.244 RESID 47 (T): N 111.780 111.780 115.445 -3.665 RESID 47 (T): HA 4.282 4.282 3.975 0.307 RESID 47 (T): CA 57.806 57.806 62.239 -4.433 RESID 47 (T): CB 70.594 70.594 68.079 2.514 RESID 47 (T): H 7.677 7.677 7.884 -0.207 RESID 48 (P): HA 3.905 3.905 3.937 -0.032 RESID 48 (P): C 172.966 172.966 175.063 -2.097 RESID 48 (P): CA 60.865 60.865 62.032 -1.167 RESID 48 (P): CB 30.277 30.277 31.620 -1.343 RESID 49 (D): N 115.035 115.035 118.033 -2.998 RESID 49 (D): HA 4.444 4.444 4.722 -0.278 RESID 49 (D): C 175.634 175.634 175.818 -0.184 RESID 49 (D): CA 56.447 56.447 53.997 2.450 RESID 49 (D): CB 42.512 42.512 43.421 -0.909 RESID 49 (D): H 8.502 8.502 8.018 0.484 RESID 50 (V): N 112.082 112.082 116.123 -4.041 RESID 50 (V): HA 4.280 4.280 4.679 -0.399 RESID 50 (V): C 171.454 171.454 172.664 -1.210 RESID 50 (V): CA 60.562 60.562 61.239 -0.677 RESID 50 (V): CB 34.636 34.636 33.840 0.796 RESID 50 (V): H 7.173 7.173 7.222 -0.049 RESID 51 (L): N 128.247 128.247 125.022 3.225 RESID 51 (L): HA 5.319 5.319 5.497 -0.178 RESID 51 (L): C 173.104 173.104 174.906 -1.802 RESID 51 (L): CA 53.218 53.218 53.060 0.158 RESID 51 (L): CB 46.506 46.506 47.125 -0.619 RESID 51 (L): H 8.059 8.059 7.917 0.142 RESID 52 (L): N 128.407 128.407 120.821 7.586 RESID 52 (L): HA 5.501 5.501 5.197 0.304 RESID 52 (L): C 175.414 175.414 176.249 -0.835 RESID 52 (L): CA 54.323 54.323 54.065 0.258 RESID 52 (L): CB 44.521 44.521 42.001 2.520 RESID 52 (L): H 9.242 9.242 8.215 1.027 RESID 53 (S): N 114.946 114.946 118.428 -3.482 RESID 53 (S): HA 5.595 5.595 4.338 1.257 RESID 53 (S): C 174.644 174.644 173.613 1.031 RESID 53 (S): CA 55.954 55.954 58.670 -2.716 RESID 53 (S): CB 66.473 66.473 64.239 2.234 RESID 53 (S): H 8.695 8.695 8.177 0.518 RESID 54 (D): N 128.341 128.341 126.159 2.182 RESID 54 (D): HA 5.325 5.325 5.161 0.164 RESID 54 (D): C 176.816 176.816 175.819 0.997 RESID 54 (D): CA 54.493 54.493 52.809 1.684 RESID 54 (D): CB 42.328 42.328 42.230 0.098 RESID 54 (D): H 7.886 7.886 8.204 -0.318 RESID 55 (I): N 121.229 121.229 124.704 -3.475 RESID 55 (I): HA 4.185 4.185 3.943 0.242 RESID 55 (I): C 175.084 175.084 174.766 0.318 RESID 55 (I): CA 61.542 61.542 62.237 -0.695 RESID 55 (I): CB 39.029 39.029 37.446 1.583 RESID 55 (I): H 8.722 8.722 8.552 0.170 RESID 56 (R): N 124.188 124.188 123.240 0.948 RESID 56 (R): HA 4.505 4.505 4.436 0.069 RESID 56 (R): C 175.661 175.661 174.480 1.181 RESID 56 (R): CA 55.441 55.441 56.055 -0.614 RESID 56 (R): CB 30.362 30.362 29.655 0.707 RESID 56 (R): H 8.499 8.499 8.213 0.286 RESID 57 (M): N 122.581 122.581 117.433 5.148 RESID 57 (M): HA 4.821 4.821 5.017 -0.196 RESID 57 (M): CA 53.132 53.132 53.054 0.078 RESID 57 (M): CB 33.445 33.445 33.290 0.155 RESID 57 (M): H 7.956 7.956 7.710 0.246 RESID 58 (P): HA 4.393 4.393 4.479 -0.086 RESID 58 (P): C 177.806 177.806 178.043 -0.237 RESID 58 (P): CA 63.499 63.499 63.067 0.432 RESID 58 (P): CB 31.807 31.807 32.308 -0.501 RESID 59 (G): N 111.082 111.082 107.237 3.845 RESID 59 (G): C 173.626 173.626 175.036 -1.410 RESID 59 (G): CA 45.590 45.590 45.861 -0.271 RESID 59 (G): H 8.653 8.653 8.495 0.158 RESID 60 (M): N 120.052 120.052 121.369 -1.317 RESID 60 (M): HA 4.525 4.525 4.386 0.139 RESID 60 (M): C 173.956 173.956 175.570 -1.614 RESID 60 (M): CA 55.047 55.047 55.993 -0.946 RESID 60 (M): CB 34.506 34.506 33.260 1.246 RESID 60 (M): H 7.968 7.968 8.099 -0.131 RESID 61 (D): N 121.306 121.306 117.298 4.008 RESID 61 (D): HA 4.704 4.704 4.833 -0.129 RESID 61 (D): C 176.761 176.761 177.244 -0.483 RESID 61 (D): CA 53.729 53.729 54.071 -0.342 RESID 61 (D): CB 41.069 41.069 42.318 -1.249 RESID 61 (D): H 8.379 8.379 8.352 0.027 RESID 62 (G): N 110.874 110.874 109.379 1.495 RESID 62 (G): C 175.194 175.194 175.880 -0.686 RESID 62 (G): CA 47.101 47.101 46.762 0.339 RESID 62 (G): H 8.707 8.707 8.526 0.181 RESID 63 (L): N 121.299 121.299 119.309 1.990 RESID 63 (L): HA 4.177 4.177 4.525 -0.348 RESID 63 (L): C 178.356 178.356 178.356 0.000 RESID 63 (L): CA 56.878 56.878 55.278 1.601 RESID 63 (L): CB 41.238 41.238 40.567 0.671 RESID 63 (L): H 8.045 8.045 7.793 0.252 RESID 64 (A): N 122.741 122.741 122.432 0.309 RESID 64 (A): HA 4.062 4.062 4.084 -0.022 RESID 64 (A): C 180.556 180.556 179.244 1.312 RESID 64 (A): CA 54.615 54.615 55.087 -0.472 RESID 64 (A): CB 18.000 18.000 18.093 -0.093 RESID 64 (A): H 7.859 7.859 8.247 -0.388 RESID 65 (L): N 120.287 120.287 114.997 5.290 RESID 65 (L): HA 4.062 4.062 4.408 -0.346 RESID 65 (L): C 178.191 178.191 178.374 -0.183 RESID 65 (L): CA 58.019 58.019 56.693 1.326 RESID 65 (L): CB 41.238 41.238 42.208 -0.970 RESID 65 (L): H 8.022 8.022 7.568 0.454 RESID 66 (L): N 118.738 118.738 120.024 -1.286 RESID 66 (L): HA 3.858 3.858 4.196 -0.338 RESID 66 (L): C 178.631 178.631 178.773 -0.142 RESID 66 (L): CA 58.346 58.346 56.552 1.794 RESID 66 (L): CB 41.238 41.238 40.975 0.263 RESID 66 (L): H 8.101 8.101 7.837 0.264 RESID 67 (K): N 117.842 117.842 117.337 0.505 RESID 67 (K): HA 3.982 3.982 4.131 -0.149 RESID 67 (K): C 179.263 179.263 178.431 0.832 RESID 67 (K): CA 59.797 59.797 58.579 1.218 RESID 67 (K): CB 32.207 32.207 31.956 0.251 RESID 67 (K): H 8.010 8.010 8.191 -0.181 RESID 68 (Q): N 118.875 118.875 117.007 1.868 RESID 68 (Q): HA 4.056 4.056 4.341 -0.285 RESID 68 (Q): C 179.071 179.071 177.489 1.582 RESID 68 (Q): CA 59.073 59.073 58.137 0.936 RESID 68 (Q): CB 28.611 28.611 28.735 -0.124 RESID 68 (Q): H 7.809 7.809 7.467 0.342 RESID 69 (I): N 120.377 120.377 121.772 -1.395 RESID 69 (I): HA 3.530 3.530 3.970 -0.440 RESID 69 (I): C 177.421 177.421 178.072 -0.651 RESID 69 (I): CA 65.878 65.878 64.964 0.914 RESID 69 (I): CB 37.584 37.584 37.669 -0.085 RESID 69 (I): H 8.481 8.481 7.567 0.914 RESID 70 (K): N 117.873 117.873 117.080 0.793 RESID 70 (K): HA 3.960 3.960 4.222 -0.262 RESID 70 (K): C 178.053 178.053 177.734 0.319 RESID 70 (K): CA 57.088 57.088 57.722 -0.634 RESID 70 (K): CB 31.212 31.212 31.861 -0.649 RESID 70 (K): H 8.220 8.220 7.925 0.295 RESID 71 (Q): N 116.315 116.315 117.671 -1.356 RESID 71 (Q): HA 3.992 3.992 4.224 -0.232 RESID 71 (Q): C 177.366 177.366 177.921 -0.555 RESID 71 (Q): CA 58.190 58.190 57.746 0.444 RESID 71 (Q): CB 28.665 28.665 29.323 -0.658 RESID 71 (Q): H 7.601 7.601 7.534 0.067 RESID 72 (R): N 116.530 116.530 117.186 -0.656 RESID 72 (R): HA 4.030 4.030 4.171 -0.141 RESID 72 (R): C 175.826 175.826 176.474 -0.648 RESID 72 (R): CA 57.222 57.222 57.276 -0.054 RESID 72 (R): CB 31.802 31.802 31.956 -0.154 RESID 72 (R): H 7.301 7.301 8.202 -0.901 RESID 73 (H): N 116.755 116.755 116.759 -0.004 RESID 73 (H): HA 4.960 4.960 5.016 -0.056 RESID 73 (H): CA 53.218 53.218 53.639 -0.421 RESID 73 (H): CB 30.562 30.562 30.133 0.429 RESID 73 (H): H 8.331 8.331 7.876 0.455 RESID 74 (P): HA 4.499 4.499 4.420 0.079 RESID 74 (P): C 178.466 178.466 177.641 0.825 RESID 74 (P): CA 65.113 65.113 64.810 0.303 RESID 74 (P): CB 32.095 32.095 32.262 -0.167 RESID 75 (M): N 114.814 114.814 116.576 -1.762 RESID 75 (M): HA 4.567 4.567 4.440 0.127 RESID 75 (M): C 176.046 176.046 175.462 0.584 RESID 75 (M): CA 54.266 54.266 55.619 -1.353 RESID 75 (M): CB 31.288 31.288 32.553 -1.265 RESID 75 (M): H 8.623 8.623 8.024 0.599 RESID 76 (L): N 125.533 125.533 122.184 3.349 RESID 76 (L): HA 4.305 4.305 4.715 -0.410 RESID 76 (L): CA 53.112 53.112 51.354 1.758 RESID 76 (L): CB 43.685 43.685 43.111 0.574 RESID 76 (L): H 7.337 7.337 7.104 0.233 RESID 77 (P): HA 4.446 4.446 4.571 -0.125 RESID 77 (P): C 174.974 174.974 175.647 -0.673 RESID 77 (P): CA 62.827 62.827 62.831 -0.005 RESID 77 (P): CB 31.722 31.722 32.467 -0.745 RESID 78 (V): N 123.779 123.779 119.259 4.520 RESID 78 (V): HA 5.024 5.024 4.836 0.188 RESID 78 (V): C 175.441 175.441 175.096 0.345 RESID 78 (V): CA 60.193 60.193 60.973 -0.780 RESID 78 (V): CB 34.294 34.294 36.618 -2.325 RESID 78 (V): H 8.317 8.317 8.155 0.162 RESID 79 (I): N 128.334 128.334 120.387 7.947 RESID 79 (I): HA 4.481 4.481 4.818 -0.337 RESID 79 (I): C 174.479 174.479 174.896 -0.417 RESID 79 (I): CA 59.522 59.522 60.009 -0.487 RESID 79 (I): CB 39.963 39.963 41.927 -1.964 RESID 79 (I): H 9.292 9.292 8.317 0.975 RESID 80 (I): N 127.023 127.023 127.050 -0.027 RESID 80 (I): HA 4.859 4.859 4.174 0.685 RESID 80 (I): C 175.029 175.029 175.219 -0.190 RESID 80 (I): CA 58.157 58.157 60.397 -2.240 RESID 80 (I): CB 37.944 37.944 38.643 -0.699 RESID 80 (I): H 7.938 7.938 8.883 -0.945 RESID 81 (M): N 127.255 127.255 126.851 0.404 RESID 81 (M): HA 5.521 5.521 5.359 0.162 RESID 81 (M): C 174.534 174.534 175.326 -0.792 RESID 81 (M): CA 53.513 53.513 55.148 -1.635 RESID 81 (M): CB 35.483 35.483 35.572 -0.089 RESID 81 (M): H 8.801 8.801 8.686 0.115 RESID 82 (T): N 112.857 112.857 117.421 -4.564 RESID 82 (T): HA 4.914 4.914 4.421 0.493 RESID 82 (T): C 172.581 172.581 174.276 -1.695 RESID 82 (T): CA 59.561 59.561 63.450 -3.889 RESID 82 (T): CB 69.989 69.989 69.312 0.677 RESID 82 (T): H 7.623 7.623 8.474 -0.851 RESID 83 (A): N 129.541 129.541 123.876 5.665 RESID 83 (A): HA 4.708 4.708 3.961 0.747 RESID 83 (A): CA 52.538 52.538 54.080 -1.542 RESID 83 (A): CB 19.147 19.147 17.172 1.975 RESID 83 (A): H 9.149 9.149 8.236 0.913 RESID 84 (H): HA 4.272 4.272 4.637 -0.365 RESID 84 (H): CA 59.700 59.700 54.563 5.137 RESID 84 (H): CB 30.018 30.018 30.415 -0.397 RESID 85 (S): N 112.633 112.633 117.147 -4.514 RESID 85 (S): HA 4.198 4.198 4.089 0.109 RESID 85 (S): C 174.506 174.506 173.375 1.131 RESID 85 (S): CA 59.823 59.823 59.523 0.301 RESID 85 (S): CB 62.693 62.693 62.293 0.400 RESID 85 (S): H 8.224 8.224 8.834 -0.610 RESID 86 (D): N 120.886 120.886 117.556 3.330 RESID 86 (D): HA 4.936 4.936 4.538 0.398 RESID 86 (D): C 175.881 175.881 176.807 -0.926 RESID 86 (D): CA 53.934 53.934 55.224 -1.290 RESID 86 (D): CB 42.003 42.003 40.727 1.276 RESID 86 (D): H 7.608 7.608 8.363 -0.755 RESID 87 (L): N 121.913 121.913 122.069 -0.156 RESID 87 (L): HA 3.919 3.919 3.626 0.293 RESID 87 (L): C 177.586 177.586 178.252 -0.666 RESID 87 (L): CA 57.837 57.837 58.535 -0.698 RESID 87 (L): CB 42.315 42.315 41.452 0.863 RESID 87 (L): H 7.498 7.498 8.064 -0.566 RESID 88 (D): N 117.621 117.621 117.881 -0.260 RESID 88 (D): HA 4.272 4.272 4.214 0.058 RESID 88 (D): C 178.246 178.246 177.810 0.436 RESID 88 (D): CA 56.810 56.810 57.596 -0.785 RESID 88 (D): CB 40.134 40.134 40.473 -0.339 RESID 88 (D): H 8.322 8.322 8.666 -0.344 RESID 89 (A): N 122.874 122.874 121.273 1.601 RESID 89 (A): HA 4.094 4.094 4.373 -0.279 RESID 89 (A): C 179.346 179.346 179.364 -0.018 RESID 89 (A): CA 54.153 54.153 54.247 -0.094 RESID 89 (A): CB 18.261 18.261 18.860 -0.599 RESID 89 (A): H 7.838 7.838 7.780 0.058 RESID 90 (A): N 121.673 121.673 122.374 -0.701 RESID 90 (A): HA 3.933 3.933 4.046 -0.113 RESID 90 (A): C 178.686 178.686 180.336 -1.650 RESID 90 (A): CA 54.663 54.663 55.008 -0.345 RESID 90 (A): CB 18.382 18.382 18.078 0.304 RESID 90 (A): H 7.896 7.896 8.410 -0.514 RESID 91 (V): N 117.749 117.749 117.620 0.129 RESID 91 (V): HA 3.612 3.612 3.915 -0.303 RESID 91 (V): C 178.411 178.411 177.290 1.121 RESID 91 (V): CA 65.181 65.181 66.656 -1.474 RESID 91 (V): CB 31.637 31.637 31.947 -0.310 RESID 91 (V): H 8.098 8.098 8.493 -0.395 RESID 92 (S): N 114.942 114.942 113.554 1.388 RESID 92 (S): HA 4.231 4.231 4.470 -0.239 RESID 92 (S): C 175.826 175.826 175.647 0.179 RESID 92 (S): CA 60.649 60.649 59.995 0.654 RESID 92 (S): CB 63.063 63.063 64.407 -1.344 RESID 92 (S): H 7.825 7.825 7.850 -0.025 RESID 93 (A): N 122.580 122.580 123.244 -0.664 RESID 93 (A): HA 4.057 4.057 4.230 -0.173 RESID 93 (A): C 178.906 178.906 179.456 -0.550 RESID 93 (A): CA 54.317 54.317 54.601 -0.284 RESID 93 (A): CB 18.297 18.297 18.698 -0.401 RESID 93 (A): H 7.861 7.861 8.388 -0.527 RESID 94 (Y): N 118.447 118.447 120.778 -2.331 RESID 94 (Y): HA 4.492 4.492 4.268 0.224 RESID 94 (Y): C 177.393 177.393 177.556 -0.163 RESID 94 (Y): CA 59.251 59.251 60.118 -0.867 RESID 94 (Y): CB 38.434 38.434 38.400 0.034 RESID 94 (Y): H 8.150 8.150 7.931 0.219 RESID 95 (Q): N 119.787 119.787 115.846 3.941 RESID 95 (Q): HA 4.043 4.043 4.065 -0.022 RESID 95 (Q): C 176.981 176.981 176.542 0.439 RESID 95 (Q): CA 57.466 57.466 56.957 0.509 RESID 95 (Q): CB 28.089 28.089 27.790 0.299 RESID 95 (Q): H 8.271 8.271 7.915 0.356 RESID 96 (Q): N 117.878 117.878 118.747 -0.869 RESID 96 (Q): HA 4.345 4.345 4.269 0.076 RESID 96 (Q): C 175.854 175.854 176.057 -0.203 RESID 96 (Q): CA 56.171 56.171 55.878 0.293 RESID 96 (Q): CB 28.475 28.475 28.026 0.449 RESID 96 (Q): H 7.944 7.944 7.871 0.073 RESID 97 (G): N 106.670 106.670 105.459 1.211 RESID 97 (G): C 174.231 174.231 172.960 1.271 RESID 97 (G): CA 45.486 45.486 44.762 0.724 RESID 97 (G): H 7.949 7.949 7.867 0.082 RESID 98 (A): N 122.898 122.898 121.555 1.343 RESID 98 (A): HA 4.375 4.375 4.502 -0.127 RESID 98 (A): C 175.991 175.991 175.456 0.535 RESID 98 (A): CA 52.168 52.168 49.958 2.210 RESID 98 (A): CB 18.969 18.969 20.306 -1.337 RESID 98 (A): H 7.808 7.808 7.169 0.639 RESID 99 (F): N 123.484 123.484 121.531 1.953 RESID 99 (F): HA 4.350 4.350 4.378 -0.028 RESID 99 (F): CA 59.456 59.456 57.787 1.669 RESID 99 (F): CB 40.440 40.440 41.071 -0.631 RESID 99 (F): H 7.704 7.704 8.334 -0.630 RESID 100 (D): HA 4.504 4.504 3.856 0.648 RESID 100 (D): CA 52.482 52.482 54.334 -1.852 RESID 100 (D): CB 44.200 44.200 40.058 4.142 RESID 101 (Y): N 118.148 118.148 119.705 -1.557 RESID 101 (Y): HA 5.448 5.448 4.461 0.987 RESID 101 (Y): C 173.159 173.159 174.654 -1.495 RESID 101 (Y): CA 55.987 55.987 56.629 -0.642 RESID 101 (Y): CB 41.898 41.898 38.991 2.907 RESID 101 (Y): H 9.546 9.546 7.449 2.097 RESID 102 (L): N 124.100 124.100 120.240 3.860 RESID 102 (L): HA 4.720 4.720 5.090 -0.370 RESID 102 (L): CA 50.499 50.499 51.673 -1.174 RESID 102 (L): CB 45.061 45.061 45.403 -0.342 RESID 102 (L): H 8.901 8.901 8.665 0.236 RESID 103 (P): HA 4.893 4.893 4.561 0.332 RESID 103 (P): C 175.524 175.524 175.787 -0.263 RESID 103 (P): CA 61.885 61.885 62.674 -0.789 RESID 103 (P): CB 31.807 31.807 32.481 -0.674 RESID 104 (K): N 118.848 118.848 121.290 -2.442 RESID 104 (K): HA 4.513 4.513 4.782 -0.269 RESID 104 (K): CA 53.218 53.218 53.183 0.035 RESID 104 (K): CB 34.744 34.744 33.806 0.938 RESID 104 (K): H 8.279 8.279 8.181 0.098 RESID 105 (P): HA 4.299 4.299 4.267 0.032 RESID 105 (P): C 175.001 175.001 175.901 -0.900 RESID 105 (P): CA 62.394 62.394 62.621 -0.227 RESID 105 (P): CB 34.095 34.095 32.157 1.938 RESID 106 (F): N 116.607 116.607 114.830 1.777 RESID 106 (F): HA 5.170 5.170 4.784 0.386 RESID 106 (F): C 175.221 175.221 174.346 0.875 RESID 106 (F): CA 53.435 53.435 55.833 -2.398 RESID 106 (F): CB 40.400 40.400 39.931 0.469 RESID 106 (F): H 7.457 7.457 7.374 0.083 RESID 107 (D): N 122.214 122.214 121.996 0.218 RESID 107 (D): HA 4.832 4.832 5.067 -0.235 RESID 107 (D): C 177.778 177.778 177.295 0.483 RESID 107 (D): CA 53.242 53.242 53.346 -0.104 RESID 107 (D): CB 42.597 42.597 41.266 1.331 RESID 107 (D): H 9.022 9.022 8.641 0.381 RESID 108 (I): N 127.706 127.706 125.049 2.657 RESID 108 (I): HA 3.965 3.965 3.726 0.239 RESID 108 (I): C 176.046 176.046 177.410 -1.364 RESID 108 (I): CA 62.989 62.989 64.791 -1.802 RESID 108 (I): CB 37.754 37.754 38.139 -0.385 RESID 108 (I): H 8.860 8.860 8.767 0.093 RESID 109 (D): N 120.058 120.058 119.290 0.768 RESID 109 (D): HA 4.388 4.388 4.369 0.019 RESID 109 (D): C 179.786 179.786 178.921 0.865 RESID 109 (D): CA 57.494 57.494 57.465 0.029 RESID 109 (D): CB 40.054 40.054 40.338 -0.284 RESID 109 (D): H 8.079 8.079 8.567 -0.488 RESID 110 (E): N 121.559 121.559 119.093 2.466 RESID 110 (E): HA 4.068 4.068 4.204 -0.136 RESID 110 (E): C 179.043 179.043 178.538 0.505 RESID 110 (E): CA 58.826 58.826 58.342 0.484 RESID 110 (E): CB 29.343 29.343 30.014 -0.670 RESID 110 (E): H 8.012 8.012 8.020 -0.008 RESID 111 (A): N 122.267 122.267 123.487 -1.220 RESID 111 (A): HA 3.754 3.754 3.960 -0.206 RESID 111 (A): C 178.493 178.493 179.512 -1.019 RESID 111 (A): CA 55.172 55.172 55.205 -0.033 RESID 111 (A): CB 18.382 18.382 18.123 0.259 RESID 111 (A): H 7.897 7.897 8.084 -0.187 RESID 112 (V): N 116.527 116.527 117.951 -1.424 RESID 112 (V): HA 3.167 3.167 3.504 -0.337 RESID 112 (V): C 177.201 177.201 177.745 -0.544 RESID 112 (V): CA 67.145 67.145 66.465 0.680 RESID 112 (V): CB 31.552 31.552 31.598 -0.046 RESID 112 (V): H 8.018 8.018 8.395 -0.377 RESID 113 (A): N 119.895 119.895 120.626 -0.731 RESID 113 (A): HA 4.138 4.138 4.230 -0.092 RESID 113 (A): CA 54.832 54.832 53.870 0.962 RESID 113 (A): CB 17.872 17.872 18.974 -1.102 RESID 113 (A): H 7.673 7.673 7.477 0.196 RESID 114 (L): N 120.650 120.650 121.041 -0.391 RESID 114 (L): HA 4.083 4.083 4.069 0.014 RESID 114 (L): C 178.466 178.466 178.491 -0.025 RESID 114 (L): CA 58.020 58.020 57.683 0.337 RESID 114 (L): CB 41.833 41.833 41.972 -0.139 RESID 114 (L): H 7.840 7.840 7.731 0.109 RESID 115 (V): N 119.480 119.480 118.423 1.057 RESID 115 (V): HA 3.212 3.212 3.384 -0.172 RESID 115 (V): C 177.448 177.448 177.048 0.400 RESID 115 (V): CA 67.201 67.201 66.053 1.148 RESID 115 (V): CB 30.672 30.672 31.750 -1.078 RESID 115 (V): H 7.824 7.824 8.067 -0.243 RESID 116 (E): N 117.473 117.473 118.702 -1.229 RESID 116 (E): HA 3.789 3.789 3.948 -0.159 RESID 116 (E): C 179.566 179.566 178.471 1.095 RESID 116 (E): CA 59.930 59.930 59.447 0.483 RESID 116 (E): CB 29.096 29.096 29.248 -0.152 RESID 116 (E): H 8.465 8.465 7.794 0.671 RESID 117 (R): N 120.128 120.128 119.067 1.061 RESID 117 (R): HA 4.064 4.064 4.094 -0.030 RESID 117 (R): C 178.438 178.438 177.085 1.353 RESID 117 (R): CA 59.278 59.278 58.436 0.842 RESID 117 (R): CB 30.277 30.277 29.989 0.288 RESID 117 (R): H 8.012 8.012 7.395 0.617 RESID 118 (A): N 122.270 122.270 120.478 1.792 RESID 118 (A): HA 3.456 3.456 3.913 -0.457 RESID 118 (A): C 178.741 178.741 178.436 0.305 RESID 118 (A): CA 54.578 54.578 53.780 0.798 RESID 118 (A): CB 18.158 18.158 19.024 -0.866 RESID 118 (A): H 7.958 7.958 7.313 0.645 RESID 119 (I): N 115.269 115.269 117.569 -2.300 RESID 119 (I): HA 3.728 3.728 4.094 -0.366 RESID 119 (I): C 177.366 177.366 178.190 -0.824 RESID 119 (I): CA 63.669 63.669 64.092 -0.423 RESID 119 (I): CB 37.798 37.798 38.802 -1.004 RESID 119 (I): H 7.753 7.753 7.510 0.243 RESID 120 (S): N 115.135 115.135 115.880 -0.745 RESID 120 (S): HA 4.275 4.275 4.053 0.222 RESID 120 (S): C 175.084 175.084 175.290 -0.206 RESID 120 (S): CA 59.816 59.816 61.303 -1.487 RESID 120 (S): CB 63.380 63.380 62.978 0.402 RESID 120 (S): H 7.816 7.816 8.260 -0.444 RESID 121 (H): N 119.908 119.908 118.217 1.691 RESID 121 (H): HA 4.422 4.422 4.147 0.275 RESID 121 (H): C 175.029 175.029 176.321 -1.292 RESID 121 (H): CA 57.236 57.236 58.613 -1.377 RESID 121 (H): CB 29.428 29.428 29.612 -0.184 RESID 121 (H): H 7.910 7.910 7.849 0.061 RESID 122 (Y): N 118.880 118.880 117.003 1.877 RESID 122 (Y): HA 4.426 4.426 4.562 -0.136 RESID 122 (Y): C 175.276 175.276 176.701 -1.425 RESID 122 (Y): CA 58.449 58.449 59.213 -0.764 RESID 122 (Y): CB 38.604 38.604 39.311 -0.707 RESID 122 (Y): H 7.766 7.766 7.660 0.106 RESID 123 (Q): N 121.479 121.479 119.132 2.347 RESID 123 (Q): HA 4.270 4.270 4.387 -0.117 RESID 123 (Q): C 174.534 174.534 174.993 -0.459 RESID 123 (Q): CA 55.512 55.512 55.937 -0.425 RESID 123 (Q): CB 29.768 29.768 28.746 1.022 RESID 123 (Q): H 7.878 7.878 7.682 0.196 N HA C CA CB H RESID 3 (R): 3.639 0.030 0.426 -0.069 0.887 0.371 RESID 4 (G): -1.413 ----- -2.097 0.606 ----- 0.169 RESID 5 (I): -1.433 0.676 0.398 -0.888 0.266 1.507 RESID 6 (V): 2.135 -0.097 -1.215 -1.293 1.705 1.104 RESID 7 (W): -1.387 1.194 -0.261 -1.403 1.267 -0.035 RESID 8 (V): 2.775 0.550 -0.032 -0.550 -0.071 -0.757 RESID 9 (V): 3.736 0.312 -0.423 -0.579 -1.391 0.650 RESID 10 (D): -1.946 -0.503 0.668 1.469 0.829 -0.309 RESID 11 (D): 9.190 -0.281 0.363 1.872 -0.455 0.480 RESID 12 (D): 3.101 -0.219 0.516 -0.201 -2.232 1.657 RESID 13 (S): 4.796 -0.495 0.205 -0.775 -0.402 0.042 RESID 14 (S): 1.444 -0.003 0.095 0.729 -0.148 -0.005 RESID 15 (I): 2.071 -0.023 0.201 -2.129 -1.180 -0.815 RESID 16 (R): -1.994 -0.480 -0.664 2.781 0.823 0.103 RESID 17 (W): -6.516 0.131 ----- -1.770 -0.388 -0.359 RESID 18 (V): 1.203 0.877 1.513 0.285 0.350 0.574 RESID 19 (L): 1.186 -0.148 -1.024 0.940 -0.050 0.640 RESID 20 (E): -0.524 -0.031 -0.436 0.615 -0.528 0.162 RESID 21 (R): -2.081 -0.032 1.216 -0.804 0.140 -0.537 RESID 22 (A): 0.240 0.057 1.075 -0.252 1.011 0.505 RESID 23 (L): 1.178 -0.228 -0.262 1.106 -2.344 1.503 RESID 24 (A): -0.374 0.571 4.104 0.210 -0.997 -0.134 RESID 25 (G): 1.574 ----- 0.211 1.532 ----- -0.242 RESID 26 (A): -1.727 -0.063 -1.030 0.427 -1.271 0.087 RESID 27 (G): -0.758 ----- 1.091 0.066 ----- -0.762 RESID 28 (L): 2.864 -0.135 -0.871 0.812 -2.357 0.598 RESID 29 (T): 0.050 0.094 -0.833 -1.969 0.051 -0.148 RESID 30 (C): 6.609 0.692 -0.498 -0.592 -0.287 0.436 RESID 31 (T): 2.962 0.026 -0.682 0.404 0.654 0.040 RESID 32 (T): -1.979 0.066 -0.523 -1.186 1.269 0.092 RESID 33 (F): -5.556 -0.178 -2.262 0.552 1.319 0.025 RESID 34 (E): 0.267 -0.349 -0.225 0.535 -0.297 0.070 RESID 35 (N): -8.921 -0.249 -1.495 -0.269 0.971 -0.289 RESID 36 (G): -6.375 ----- -0.739 -0.290 ----- -0.196 RESID 37 (N): 1.825 -0.074 1.397 0.896 -0.904 -0.245 RESID 38 (E): 1.859 -0.179 1.578 0.809 0.508 -0.239 RESID 39 (V): -0.267 -0.366 -0.842 -0.506 -0.792 -0.778 RESID 40 (L): -1.538 -0.062 1.504 -0.137 -0.426 -0.323 RESID 41 (A): 0.382 -0.001 1.245 0.203 -0.095 -0.338 RESID 42 (A): 0.285 0.039 -0.215 0.475 1.192 0.400 RESID 43 (L): 0.612 1.217 -1.645 -1.928 1.570 0.253 RESID 44 (A): -0.142 0.012 0.123 0.472 0.132 -0.476 RESID 45 (S): -7.067 0.355 -3.029 -2.248 1.641 -0.446 RESID 46 (K): 5.878 0.002 -3.180 -0.751 1.676 0.244 RESID 47 (T): -3.665 0.307 ----- -4.433 2.514 -0.207 RESID 48 (P): ----- -0.032 -2.097 -1.167 -1.343 ----- RESID 49 (D): -2.998 -0.278 -0.184 2.450 -0.909 0.484 RESID 50 (V): -4.041 -0.399 -1.210 -0.677 0.796 -0.049 RESID 51 (L): 3.225 -0.178 -1.802 0.158 -0.619 0.142 RESID 52 (L): 7.586 0.304 -0.835 0.258 2.520 1.027 RESID 53 (S): -3.482 1.257 1.031 -2.716 2.234 0.518 RESID 54 (D): 2.182 0.164 0.997 1.684 0.098 -0.318 RESID 55 (I): -3.475 0.242 0.318 -0.695 1.583 0.170 RESID 56 (R): 0.948 0.069 1.181 -0.614 0.707 0.286 RESID 57 (M): 5.148 -0.196 ----- 0.078 0.155 0.246 RESID 58 (P): ----- -0.086 -0.237 0.432 -0.501 ----- RESID 59 (G): 3.845 ----- -1.410 -0.271 ----- 0.158 RESID 60 (M): -1.317 0.139 -1.614 -0.946 1.246 -0.131 RESID 61 (D): 4.008 -0.129 -0.483 -0.342 -1.249 0.027 RESID 62 (G): 1.495 ----- -0.686 0.339 ----- 0.181 RESID 63 (L): 1.990 -0.348 0.000 1.601 0.671 0.252 RESID 64 (A): 0.309 -0.022 1.312 -0.472 -0.093 -0.388 RESID 65 (L): 5.290 -0.346 -0.183 1.326 -0.970 0.454 RESID 66 (L): -1.286 -0.338 -0.142 1.794 0.263 0.264 RESID 67 (K): 0.505 -0.149 0.832 1.218 0.251 -0.181 RESID 68 (Q): 1.868 -0.285 1.582 0.936 -0.124 0.342 RESID 69 (I): -1.395 -0.440 -0.651 0.914 -0.085 0.914 RESID 70 (K): 0.793 -0.262 0.319 -0.634 -0.649 0.295 RESID 71 (Q): -1.356 -0.232 -0.555 0.444 -0.658 0.067 RESID 72 (R): -0.656 -0.141 -0.648 -0.054 -0.154 -0.901 RESID 73 (H): -0.004 -0.056 ----- -0.421 0.429 0.455 RESID 74 (P): ----- 0.079 0.825 0.303 -0.167 ----- RESID 75 (M): -1.762 0.127 0.584 -1.353 -1.265 0.599 RESID 76 (L): 3.349 -0.410 ----- 1.758 0.574 0.233 RESID 77 (P): ----- -0.125 -0.673 -0.005 -0.745 ----- RESID 78 (V): 4.520 0.188 0.345 -0.780 -2.325 0.162 RESID 79 (I): 7.947 -0.337 -0.417 -0.487 -1.964 0.975 RESID 80 (I): -0.027 0.685 -0.190 -2.240 -0.699 -0.945 RESID 81 (M): 0.404 0.162 -0.792 -1.635 -0.089 0.115 RESID 82 (T): -4.564 0.493 -1.695 -3.889 0.677 -0.851 RESID 83 (A): 5.665 0.747 ----- -1.542 1.975 0.913 RESID 84 (H): ----- -0.365 ----- 5.137 -0.397 ----- RESID 85 (S): -4.514 0.109 1.131 0.301 0.400 -0.610 RESID 86 (D): 3.330 0.398 -0.926 -1.290 1.276 -0.755 RESID 87 (L): -0.156 0.293 -0.666 -0.698 0.863 -0.566 RESID 88 (D): -0.260 0.058 0.436 -0.785 -0.339 -0.344 RESID 89 (A): 1.601 -0.279 -0.018 -0.094 -0.599 0.058 RESID 90 (A): -0.701 -0.113 -1.650 -0.345 0.304 -0.514 RESID 91 (V): 0.129 -0.303 1.121 -1.474 -0.310 -0.395 RESID 92 (S): 1.388 -0.239 0.179 0.654 -1.344 -0.025 RESID 93 (A): -0.664 -0.173 -0.550 -0.284 -0.401 -0.527 RESID 94 (Y): -2.331 0.224 -0.163 -0.867 0.034 0.219 RESID 95 (Q): 3.941 -0.022 0.439 0.509 0.299 0.356 RESID 96 (Q): -0.869 0.076 -0.203 0.293 0.449 0.073 RESID 97 (G): 1.211 ----- 1.271 0.724 ----- 0.082 RESID 98 (A): 1.343 -0.127 0.535 2.210 -1.337 0.639 RESID 99 (F): 1.953 -0.028 ----- 1.669 -0.631 -0.630 RESID 100 (D): ----- 0.648 ----- -1.852 4.142 ----- RESID 101 (Y): -1.557 0.987 -1.495 -0.642 2.907 2.097 RESID 102 (L): 3.860 -0.370 ----- -1.174 -0.342 0.236 RESID 103 (P): ----- 0.332 -0.263 -0.789 -0.674 ----- RESID 104 (K): -2.442 -0.269 ----- 0.035 0.938 0.098 RESID 105 (P): ----- 0.032 -0.900 -0.227 1.938 ----- RESID 106 (F): 1.777 0.386 0.875 -2.398 0.469 0.083 RESID 107 (D): 0.218 -0.235 0.483 -0.104 1.331 0.381 RESID 108 (I): 2.657 0.239 -1.364 -1.802 -0.385 0.093 RESID 109 (D): 0.768 0.019 0.865 0.029 -0.284 -0.488 RESID 110 (E): 2.466 -0.136 0.505 0.484 -0.670 -0.008 RESID 111 (A): -1.220 -0.206 -1.019 -0.033 0.259 -0.187 RESID 112 (V): -1.424 -0.337 -0.544 0.680 -0.046 -0.377 RESID 113 (A): -0.731 -0.092 ----- 0.962 -1.102 0.196 RESID 114 (L): -0.391 0.014 -0.025 0.337 -0.139 0.109 RESID 115 (V): 1.057 -0.172 0.400 1.148 -1.078 -0.243 RESID 116 (E): -1.229 -0.159 1.095 0.483 -0.152 0.671 RESID 117 (R): 1.061 -0.030 1.353 0.842 0.288 0.617 RESID 118 (A): 1.792 -0.457 0.305 0.798 -0.866 0.645 RESID 119 (I): -2.300 -0.366 -0.824 -0.423 -1.004 0.243 RESID 120 (S): -0.745 0.222 -0.206 -1.487 0.402 -0.444 RESID 121 (H): 1.691 0.275 -1.292 -1.377 -0.184 0.061 RESID 122 (Y): 1.877 -0.136 -1.425 -0.764 -0.707 0.106 RESID 123 (Q): 2.347 -0.117 -0.459 -0.425 1.022 0.196 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 113 Average Difference: -0.494 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 129 Average Difference: -0.036 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 109 Average Difference: 0.153 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 122 Average Difference: 0.128 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 115 Average Difference: -0.092 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 113 Average Difference: -0.095 +/- 0.537 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.560 -0.127 RESID 2 (Q): CA 55.564 55.564 56.046 -0.482 RESID 2 (Q): CB 29.600 29.600 27.039 2.561 RESID 3 (R): N 121.252 121.252 120.607 0.645 RESID 3 (R): HA 4.365 4.365 4.242 0.123 RESID 3 (R): C 175.634 175.634 175.764 -0.130 RESID 3 (R): CA 55.991 55.991 56.621 -0.630 RESID 3 (R): CB 31.297 31.297 30.414 0.883 RESID 3 (R): H 8.429 8.429 7.930 0.499 RESID 4 (G): N 107.663 107.663 108.566 -0.903 RESID 4 (G): C 171.041 171.041 172.982 -1.941 RESID 4 (G): CA 45.316 45.316 44.383 0.933 RESID 4 (G): H 7.963 7.963 7.721 0.242 RESID 5 (I): N 122.603 122.603 125.746 -3.143 RESID 5 (I): HA 4.699 4.699 3.987 0.712 RESID 5 (I): C 175.359 175.359 175.013 0.346 RESID 5 (I): CA 60.610 60.610 62.035 -1.425 RESID 5 (I): CB 39.576 39.576 38.865 0.711 RESID 5 (I): H 9.610 9.610 8.327 1.283 RESID 6 (V): N 127.905 127.905 126.892 1.013 RESID 6 (V): HA 4.812 4.812 4.971 -0.159 RESID 6 (V): C 174.204 174.204 175.435 -1.231 RESID 6 (V): CA 59.559 59.559 59.636 -0.078 RESID 6 (V): CB 34.526 34.526 33.140 1.386 RESID 6 (V): H 9.090 9.090 7.937 1.153 RESID 7 (W): N 127.467 127.467 126.945 0.522 RESID 7 (W): HA 6.454 6.454 5.334 1.120 RESID 7 (W): C 175.056 175.056 175.367 -0.311 RESID 7 (W): CA 52.878 52.878 54.422 -1.544 RESID 7 (W): CB 33.134 33.134 32.915 0.219 RESID 7 (W): H 8.497 8.497 8.091 0.406 RESID 8 (V): N 122.068 122.068 117.734 4.334 RESID 8 (V): HA 5.086 5.086 4.665 0.421 RESID 8 (V): C 173.874 173.874 174.029 -0.155 RESID 8 (V): CA 60.486 60.486 61.320 -0.834 RESID 8 (V): CB 35.715 35.715 36.381 -0.666 RESID 8 (V): H 8.583 8.583 9.434 -0.851 RESID 9 (V): N 127.733 127.733 124.702 3.031 RESID 9 (V): HA 4.961 4.961 4.639 0.322 RESID 9 (V): C 173.131 173.131 173.965 -0.834 RESID 9 (V): CA 59.675 59.675 60.576 -0.901 RESID 9 (V): CB 32.911 32.911 32.069 0.841 RESID 9 (V): H 9.107 9.107 8.786 0.321 RESID 10 (D): N 124.306 124.306 124.499 -0.193 RESID 10 (D): HA 4.569 4.569 4.889 -0.320 RESID 10 (D): C 175.029 175.029 174.928 0.101 RESID 10 (D): CA 54.747 54.747 52.699 2.048 RESID 10 (D): CB 44.109 44.109 43.827 0.282 RESID 10 (D): H 7.775 7.775 7.824 -0.049 RESID 11 (D): N 126.714 126.714 117.903 8.811 RESID 11 (D): HA 4.535 4.535 4.956 -0.421 RESID 11 (D): C 175.689 175.689 174.875 0.814 RESID 11 (D): CA 55.718 55.718 53.218 2.500 RESID 11 (D): CB 42.074 42.074 41.643 0.431 RESID 11 (D): H 9.033 9.033 8.633 0.400 RESID 12 (D): N 121.877 121.877 119.199 2.678 RESID 12 (D): HA 4.646 4.646 5.025 -0.379 RESID 12 (D): C 177.036 177.036 176.409 0.627 RESID 12 (D): CA 53.303 53.303 52.853 0.450 RESID 12 (D): CB 41.164 41.164 44.232 -3.068 RESID 12 (D): H 9.570 9.570 7.922 1.648 RESID 13 (S): N 123.799 123.799 117.696 6.103 RESID 13 (S): HA 3.761 3.761 4.242 -0.481 RESID 13 (S): C 176.156 176.156 176.036 0.120 RESID 13 (S): CA 61.186 61.186 61.399 -0.213 RESID 13 (S): CB 62.749 62.749 63.336 -0.587 RESID 13 (S): H 8.850 8.850 8.746 0.104 RESID 14 (S): N 119.123 119.123 117.837 1.286 RESID 14 (S): HA 4.361 4.361 4.322 0.039 RESID 14 (S): C 176.404 176.404 176.800 -0.396 RESID 14 (S): CA 61.730 61.730 61.911 -0.181 RESID 14 (S): CB 62.548 62.548 62.411 0.137 RESID 14 (S): H 8.531 8.531 8.534 -0.003 RESID 15 (I): N 123.637 123.637 120.465 3.172 RESID 15 (I): HA 3.945 3.945 3.789 0.156 RESID 15 (I): C 177.861 177.861 178.138 -0.277 RESID 15 (I): CA 61.200 61.200 64.746 -3.546 RESID 15 (I): CB 35.886 35.886 36.684 -0.798 RESID 15 (I): H 7.206 7.206 8.467 -1.261 RESID 16 (R): N 116.694 116.694 118.752 -2.058 RESID 16 (R): HA 3.723 3.723 4.250 -0.527 RESID 16 (R): C 177.448 177.448 178.431 -0.983 RESID 16 (R): CA 61.573 61.573 58.627 2.946 RESID 16 (R): CB 30.447 30.447 29.580 0.867 RESID 16 (R): H 7.562 7.562 7.843 -0.281 RESID 17 (W): N 116.848 116.848 122.939 -6.091 RESID 17 (W): HA 4.471 4.471 4.350 0.121 RESID 17 (W): CA 60.440 60.440 61.191 -0.751 RESID 17 (W): CB 29.292 29.292 29.523 -0.232 RESID 17 (W): H 8.005 8.005 7.979 0.026 RESID 18 (V): N 116.964 116.964 119.822 -2.858 RESID 18 (V): HA 3.675 3.675 2.983 0.692 RESID 18 (V): C 179.181 179.181 177.624 1.557 RESID 18 (V): CA 65.708 65.708 65.592 0.116 RESID 18 (V): CB 31.637 31.637 31.469 0.168 RESID 18 (V): H 8.110 8.110 8.610 -0.500 RESID 19 (L): N 120.186 120.186 117.965 2.221 RESID 19 (L): HA 4.075 4.075 4.088 -0.013 RESID 19 (L): C 177.778 177.778 179.040 -1.262 RESID 19 (L): CA 57.822 57.822 57.665 0.157 RESID 19 (L): CB 41.781 41.781 41.456 0.325 RESID 19 (L): H 8.073 8.073 7.481 0.592 RESID 20 (E): N 120.193 120.193 119.580 0.613 RESID 20 (E): HA 3.941 3.941 4.174 -0.233 RESID 20 (E): C 178.603 178.603 178.957 -0.354 RESID 20 (E): CA 60.610 60.610 58.562 2.048 RESID 20 (E): CB 29.088 29.088 29.542 -0.454 RESID 20 (E): H 8.387 8.387 7.999 0.388 RESID 21 (R): N 116.076 116.076 118.532 -2.456 RESID 21 (R): HA 3.893 3.893 3.876 0.017 RESID 21 (R): C 179.676 179.676 178.577 1.099 RESID 21 (R): CA 58.449 58.449 57.638 0.811 RESID 21 (R): CB 29.853 29.853 28.678 1.175 RESID 21 (R): H 7.602 7.602 8.047 -0.445 RESID 22 (A): N 122.405 122.405 122.805 -0.400 RESID 22 (A): HA 4.097 4.097 4.084 0.013 RESID 22 (A): C 180.501 180.501 179.153 1.348 RESID 22 (A): CA 54.578 54.578 54.743 -0.165 RESID 22 (A): CB 19.232 19.232 18.144 1.088 RESID 22 (A): H 7.992 7.992 7.686 0.306 RESID 23 (L): N 118.026 118.026 118.311 -0.285 RESID 23 (L): HA 4.001 4.001 4.271 -0.270 RESID 23 (L): C 178.878 178.878 179.218 -0.340 RESID 23 (L): CA 57.721 57.721 56.157 1.564 RESID 23 (L): CB 39.655 39.655 42.153 -2.498 RESID 23 (L): H 8.825 8.825 7.640 1.185 RESID 24 (A): N 122.159 122.159 122.383 -0.224 RESID 24 (A): HA 4.633 4.633 3.990 0.643 RESID 24 (A): C 183.141 183.141 179.315 3.826 RESID 24 (A): CA 54.747 54.747 54.776 -0.029 RESID 24 (A): CB 17.702 17.702 18.341 -0.639 RESID 24 (A): H 8.125 8.125 8.466 -0.341 RESID 25 (G): N 106.891 106.891 104.291 2.600 RESID 25 (G): C 174.286 174.286 174.112 0.174 RESID 25 (G): CA 46.421 46.421 45.038 1.383 RESID 25 (G): H 7.870 7.870 7.969 -0.099 RESID 26 (A): N 121.819 121.819 123.508 -1.689 RESID 26 (A): HA 4.499 4.499 4.720 -0.221 RESID 26 (A): C 176.953 176.953 177.298 -0.345 RESID 26 (A): CA 51.519 51.519 52.377 -0.858 RESID 26 (A): CB 18.722 18.722 20.285 -1.563 RESID 26 (A): H 7.285 7.285 7.745 -0.460 RESID 27 (G): N 106.197 106.197 106.276 -0.079 RESID 27 (G): C 173.956 173.956 172.523 1.433 RESID 27 (G): CA 45.316 45.316 45.468 -0.152 RESID 27 (G): H 7.824 7.824 7.965 -0.141 RESID 28 (L): N 120.291 120.291 118.962 1.329 RESID 28 (L): HA 4.575 4.575 4.766 -0.192 RESID 28 (L): C 175.881 175.881 176.275 -0.394 RESID 28 (L): CA 53.643 53.643 53.429 0.214 RESID 28 (L): CB 42.485 42.485 44.668 -2.183 RESID 28 (L): H 7.678 7.678 7.431 0.247 RESID 29 (T): N 118.040 118.040 116.310 1.730 RESID 29 (T): HA 4.335 4.335 4.178 0.157 RESID 29 (T): C 173.186 173.186 173.750 -0.564 RESID 29 (T): CA 62.479 62.479 64.126 -1.647 RESID 29 (T): CB 69.465 69.465 69.634 -0.169 RESID 29 (T): H 8.527 8.527 8.505 0.022 RESID 30 (C): N 128.387 128.387 121.875 6.512 RESID 30 (C): HA 5.943 5.943 5.566 0.377 RESID 30 (C): C 173.846 173.846 174.325 -0.479 RESID 30 (C): CA 56.362 56.362 57.991 -1.629 RESID 30 (C): CB 29.480 29.480 31.196 -1.716 RESID 30 (C): H 8.968 8.968 8.541 0.427 RESID 31 (T): N 126.481 126.481 123.674 2.807 RESID 31 (T): HA 4.433 4.433 4.407 0.026 RESID 31 (T): C 172.609 172.609 172.706 -0.097 RESID 31 (T): CA 61.951 61.951 61.274 0.677 RESID 31 (T): CB 70.567 70.567 69.876 0.691 RESID 31 (T): H 8.614 8.614 8.608 0.006 RESID 32 (T): N 116.418 116.418 118.519 -2.101 RESID 32 (T): HA 5.330 5.330 4.854 0.476 RESID 32 (T): C 172.306 172.306 173.260 -0.954 RESID 32 (T): CA 59.173 59.173 60.840 -1.667 RESID 32 (T): CB 70.917 70.917 69.844 1.073 RESID 32 (T): H 8.299 8.299 8.272 0.027 RESID 33 (F): N 118.067 118.067 124.002 -5.935 RESID 33 (F): HA 4.643 4.643 4.954 -0.311 RESID 33 (F): C 174.341 174.341 174.779 -0.438 RESID 33 (F): CA 56.532 56.532 56.564 -0.032 RESID 33 (F): CB 43.309 43.309 42.485 0.824 RESID 33 (F): H 8.890 8.890 8.802 0.088 RESID 34 (E): N 118.499 118.499 118.251 0.248 RESID 34 (E): HA 4.354 4.354 4.864 -0.510 RESID 34 (E): C 175.414 175.414 174.903 0.511 RESID 34 (E): CA 56.692 56.692 55.957 0.735 RESID 34 (E): CB 31.467 31.467 29.598 1.869 RESID 34 (E): H 9.023 9.023 9.141 -0.118 RESID 35 (N): N 109.907 109.907 119.042 -9.135 RESID 35 (N): HA 4.781 4.781 4.677 0.104 RESID 35 (N): C 175.139 175.139 174.549 0.590 RESID 35 (N): CA 52.146 52.146 53.717 -1.571 RESID 35 (N): CB 41.323 41.323 40.004 1.319 RESID 35 (N): H 7.401 7.401 8.529 -1.128 RESID 36 (G): N 106.739 106.739 106.333 0.406 RESID 36 (G): C 174.616 174.616 175.415 -0.799 RESID 36 (G): CA 47.016 47.016 45.492 1.524 RESID 36 (G): H 8.877 8.877 8.068 0.809 RESID 37 (N): N 120.462 120.462 122.575 -2.113 RESID 37 (N): HA 4.362 4.362 4.363 -0.001 RESID 37 (N): C 178.686 178.686 176.571 2.115 RESID 37 (N): CA 56.532 56.532 56.074 0.458 RESID 37 (N): CB 37.584 37.584 37.727 -0.143 RESID 37 (N): H 8.366 8.366 8.517 -0.151 RESID 38 (E): N 119.360 119.360 118.855 0.505 RESID 38 (E): HA 4.070 4.070 4.160 -0.090 RESID 38 (E): C 179.263 179.263 177.486 1.777 RESID 38 (E): CA 58.632 58.632 58.204 0.428 RESID 38 (E): CB 30.532 30.532 28.675 1.857 RESID 38 (E): H 7.990 7.990 8.361 -0.371 RESID 39 (V): N 119.259 119.259 119.113 0.146 RESID 39 (V): HA 2.768 2.768 3.182 -0.414 RESID 39 (V): C 176.431 176.431 177.248 -0.817 RESID 39 (V): CA 64.943 64.943 65.311 -0.368 RESID 39 (V): CB 31.075 31.075 31.815 -0.740 RESID 39 (V): H 6.883 6.883 7.623 -0.740 RESID 40 (L): N 119.627 119.627 121.789 -2.162 RESID 40 (L): HA 3.927 3.927 4.009 -0.082 RESID 40 (L): C 179.538 179.538 178.162 1.376 RESID 40 (L): CA 57.940 57.940 58.050 -0.111 RESID 40 (L): CB 41.068 41.068 41.439 -0.371 RESID 40 (L): H 7.692 7.692 7.539 0.153 RESID 41 (A): N 120.051 120.051 120.100 -0.049 RESID 41 (A): HA 4.140 4.140 4.148 -0.008 RESID 41 (A): C 180.528 180.528 179.684 0.844 RESID 41 (A): CA 54.650 54.650 54.544 0.106 RESID 41 (A): CB 17.866 17.866 17.932 -0.066 RESID 41 (A): H 7.553 7.553 7.573 -0.020 RESID 42 (A): N 122.731 122.731 122.476 0.255 RESID 42 (A): HA 4.199 4.199 4.138 0.061 RESID 42 (A): C 180.198 180.198 180.297 -0.099 RESID 42 (A): CA 55.032 55.032 54.546 0.486 RESID 42 (A): CB 19.399 19.399 18.226 1.173 RESID 42 (A): H 7.604 7.604 7.215 0.389 RESID 43 (L): N 119.131 119.131 118.475 0.656 RESID 43 (L): HA 5.206 5.206 3.973 1.233 RESID 43 (L): C 177.421 177.421 178.500 -1.079 RESID 43 (L): CA 55.545 55.545 57.571 -2.026 RESID 43 (L): CB 42.604 42.604 40.904 1.700 RESID 43 (L): H 8.288 8.288 8.013 0.275 RESID 44 (A): N 119.065 119.065 119.419 -0.354 RESID 44 (A): HA 4.229 4.229 4.186 0.043 RESID 44 (A): C 178.686 178.686 178.617 0.069 RESID 44 (A): CA 54.238 54.238 53.882 0.356 RESID 44 (A): CB 18.516 18.516 18.323 0.194 RESID 44 (A): H 7.302 7.302 7.819 -0.517 RESID 45 (S): N 108.656 108.656 115.072 -6.416 RESID 45 (S): HA 4.742 4.742 4.324 0.418 RESID 45 (S): C 173.296 173.296 176.523 -3.227 RESID 45 (S): CA 58.656 58.656 60.780 -2.124 RESID 45 (S): CB 65.407 65.407 63.813 1.594 RESID 45 (S): H 7.728 7.728 8.230 -0.502 RESID 46 (K): N 123.016 123.016 116.965 6.051 RESID 46 (K): HA 4.586 4.586 4.605 -0.019 RESID 46 (K): C 172.719 172.719 175.620 -2.901 RESID 46 (K): CA 55.512 55.512 56.511 -0.999 RESID 46 (K): CB 36.225 36.225 34.258 1.966 RESID 46 (K): H 8.101 8.101 8.013 0.088 RESID 47 (T): N 111.780 111.780 114.691 -2.911 RESID 47 (T): HA 4.282 4.282 3.897 0.385 RESID 47 (T): CA 57.806 57.806 62.133 -4.327 RESID 47 (T): CB 70.594 70.594 67.986 2.608 RESID 47 (T): H 7.677 7.677 7.764 -0.087 RESID 48 (P): HA 3.905 3.905 3.923 -0.018 RESID 48 (P): C 172.966 172.966 175.621 -2.655 RESID 48 (P): CA 60.865 60.865 62.029 -1.164 RESID 48 (P): CB 30.277 30.277 31.765 -1.488 RESID 49 (D): N 115.035 115.035 118.555 -3.520 RESID 49 (D): HA 4.444 4.444 4.569 -0.125 RESID 49 (D): C 175.634 175.634 175.013 0.621 RESID 49 (D): CA 56.447 56.447 55.386 1.061 RESID 49 (D): CB 42.512 42.512 42.914 -0.402 RESID 49 (D): H 8.502 8.502 8.309 0.193 RESID 50 (V): N 112.082 112.082 115.943 -3.861 RESID 50 (V): HA 4.280 4.280 4.410 -0.130 RESID 50 (V): C 171.454 171.454 172.985 -1.531 RESID 50 (V): CA 60.562 60.562 62.091 -1.529 RESID 50 (V): CB 34.636 34.636 34.017 0.619 RESID 50 (V): H 7.173 7.173 7.077 0.096 RESID 51 (L): N 128.247 128.247 127.389 0.858 RESID 51 (L): HA 5.319 5.319 5.105 0.214 RESID 51 (L): C 173.104 173.104 175.329 -2.225 RESID 51 (L): CA 53.218 53.218 53.863 -0.645 RESID 51 (L): CB 46.506 46.506 45.248 1.258 RESID 51 (L): H 8.059 8.059 8.141 -0.082 RESID 52 (L): N 128.407 128.407 120.861 7.546 RESID 52 (L): HA 5.501 5.501 4.945 0.556 RESID 52 (L): C 175.414 175.414 175.965 -0.551 RESID 52 (L): CA 54.323 54.323 54.335 -0.012 RESID 52 (L): CB 44.521 44.521 43.234 1.287 RESID 52 (L): H 9.242 9.242 8.472 0.770 RESID 53 (S): N 114.946 114.946 117.119 -2.173 RESID 53 (S): HA 5.595 5.595 4.406 1.189 RESID 53 (S): C 174.644 174.644 173.809 0.835 RESID 53 (S): CA 55.954 55.954 58.704 -2.750 RESID 53 (S): CB 66.473 66.473 64.772 1.700 RESID 53 (S): H 8.695 8.695 7.993 0.702 RESID 54 (D): N 128.341 128.341 124.159 4.182 RESID 54 (D): HA 5.325 5.325 4.866 0.459 RESID 54 (D): C 176.816 176.816 175.903 0.913 RESID 54 (D): CA 54.493 54.493 53.374 1.119 RESID 54 (D): CB 42.328 42.328 43.293 -0.965 RESID 54 (D): H 7.886 7.886 8.215 -0.329 RESID 55 (I): N 121.229 121.229 119.743 1.486 RESID 55 (I): HA 4.185 4.185 3.802 0.383 RESID 55 (I): C 175.084 175.084 173.874 1.210 RESID 55 (I): CA 61.542 61.542 62.172 -0.630 RESID 55 (I): CB 39.029 39.029 35.786 3.243 RESID 55 (I): H 8.722 8.722 7.648 1.074 RESID 56 (R): N 124.188 124.188 120.573 3.615 RESID 56 (R): HA 4.505 4.505 4.438 0.067 RESID 56 (R): C 175.661 175.661 174.492 1.169 RESID 56 (R): CA 55.441 55.441 55.811 -0.370 RESID 56 (R): CB 30.362 30.362 31.238 -0.875 RESID 56 (R): H 8.499 8.499 8.453 0.046 RESID 57 (M): N 122.581 122.581 118.018 4.563 RESID 57 (M): HA 4.821 4.821 5.264 -0.443 RESID 57 (M): CA 53.132 53.132 52.606 0.526 RESID 57 (M): CB 33.445 33.445 33.949 -0.504 RESID 57 (M): H 7.956 7.956 7.818 0.138 RESID 58 (P): HA 4.393 4.393 4.478 -0.085 RESID 58 (P): C 177.806 177.806 178.220 -0.414 RESID 58 (P): CA 63.499 63.499 63.157 0.342 RESID 58 (P): CB 31.807 31.807 32.373 -0.566 RESID 59 (G): N 111.082 111.082 107.465 3.617 RESID 59 (G): C 173.626 173.626 174.535 -0.909 RESID 59 (G): CA 45.590 45.590 45.627 -0.037 RESID 59 (G): H 8.653 8.653 8.464 0.189 RESID 60 (M): N 120.052 120.052 122.675 -2.623 RESID 60 (M): HA 4.525 4.525 4.485 0.040 RESID 60 (M): C 173.956 173.956 175.141 -1.185 RESID 60 (M): CA 55.047 55.047 55.547 -0.500 RESID 60 (M): CB 34.506 34.506 33.845 0.661 RESID 60 (M): H 7.968 7.968 8.039 -0.071 RESID 61 (D): N 121.306 121.306 120.049 1.257 RESID 61 (D): HA 4.704 4.704 4.724 -0.020 RESID 61 (D): C 176.761 176.761 177.269 -0.508 RESID 61 (D): CA 53.729 53.729 53.622 0.107 RESID 61 (D): CB 41.069 41.069 40.850 0.219 RESID 61 (D): H 8.379 8.379 8.360 0.019 RESID 62 (G): N 110.874 110.874 108.969 1.905 RESID 62 (G): C 175.194 175.194 175.873 -0.679 RESID 62 (G): CA 47.101 47.101 46.840 0.261 RESID 62 (G): H 8.707 8.707 8.380 0.327 RESID 63 (L): N 121.299 121.299 120.786 0.513 RESID 63 (L): HA 4.177 4.177 4.594 -0.417 RESID 63 (L): C 178.356 178.356 178.171 0.185 RESID 63 (L): CA 56.878 56.878 55.723 1.155 RESID 63 (L): CB 41.238 41.238 40.525 0.713 RESID 63 (L): H 8.045 8.045 7.988 0.057 RESID 64 (A): N 122.741 122.741 123.054 -0.313 RESID 64 (A): HA 4.062 4.062 4.089 -0.027 RESID 64 (A): C 180.556 180.556 179.501 1.055 RESID 64 (A): CA 54.615 54.615 55.178 -0.563 RESID 64 (A): CB 18.000 18.000 17.784 0.216 RESID 64 (A): H 7.859 7.859 8.213 -0.354 RESID 65 (L): N 120.287 120.287 114.404 5.883 RESID 65 (L): HA 4.062 4.062 4.303 -0.241 RESID 65 (L): C 178.191 178.191 178.306 -0.115 RESID 65 (L): CA 58.019 58.019 56.653 1.366 RESID 65 (L): CB 41.238 41.238 41.966 -0.728 RESID 65 (L): H 8.022 8.022 7.786 0.236 RESID 66 (L): N 118.738 118.738 120.397 -1.659 RESID 66 (L): HA 3.858 3.858 4.216 -0.358 RESID 66 (L): C 178.631 178.631 178.643 -0.012 RESID 66 (L): CA 58.346 58.346 56.294 2.052 RESID 66 (L): CB 41.238 41.238 40.777 0.461 RESID 66 (L): H 8.101 8.101 7.738 0.363 RESID 67 (K): N 117.842 117.842 117.592 0.250 RESID 67 (K): HA 3.982 3.982 4.146 -0.164 RESID 67 (K): C 179.263 179.263 178.293 0.970 RESID 67 (K): CA 59.797 59.797 58.777 1.020 RESID 67 (K): CB 32.207 32.207 32.234 -0.027 RESID 67 (K): H 8.010 8.010 8.145 -0.135 RESID 68 (Q): N 118.875 118.875 117.938 0.937 RESID 68 (Q): HA 4.056 4.056 4.246 -0.190 RESID 68 (Q): C 179.071 179.071 177.506 1.565 RESID 68 (Q): CA 59.073 59.073 58.058 1.015 RESID 68 (Q): CB 28.611 28.611 28.893 -0.282 RESID 68 (Q): H 7.809 7.809 7.557 0.252 RESID 69 (I): N 120.377 120.377 121.309 -0.932 RESID 69 (I): HA 3.530 3.530 3.928 -0.398 RESID 69 (I): C 177.421 177.421 177.713 -0.292 RESID 69 (I): CA 65.878 65.878 64.694 1.184 RESID 69 (I): CB 37.584 37.584 37.898 -0.314 RESID 69 (I): H 8.481 8.481 7.501 0.980 RESID 70 (K): N 117.873 117.873 116.858 1.015 RESID 70 (K): HA 3.960 3.960 4.180 -0.220 RESID 70 (K): C 178.053 178.053 177.882 0.171 RESID 70 (K): CA 57.088 57.088 58.126 -1.038 RESID 70 (K): CB 31.212 31.212 31.803 -0.591 RESID 70 (K): H 8.220 8.220 8.033 0.187 RESID 71 (Q): N 116.315 116.315 117.504 -1.189 RESID 71 (Q): HA 3.992 3.992 4.256 -0.264 RESID 71 (Q): C 177.366 177.366 177.932 -0.566 RESID 71 (Q): CA 58.190 58.190 57.635 0.555 RESID 71 (Q): CB 28.665 28.665 29.331 -0.666 RESID 71 (Q): H 7.601 7.601 7.512 0.089 RESID 72 (R): N 116.530 116.530 117.400 -0.870 RESID 72 (R): HA 4.030 4.030 4.113 -0.083 RESID 72 (R): C 175.826 175.826 175.676 0.150 RESID 72 (R): CA 57.222 57.222 57.015 0.207 RESID 72 (R): CB 31.802 31.802 31.791 0.011 RESID 72 (R): H 7.301 7.301 8.175 -0.874 RESID 73 (H): N 116.755 116.755 116.787 -0.032 RESID 73 (H): HA 4.960 4.960 4.827 0.133 RESID 73 (H): CA 53.218 53.218 53.184 0.034 RESID 73 (H): CB 30.562 30.562 30.340 0.222 RESID 73 (H): H 8.331 8.331 7.794 0.537 RESID 74 (P): HA 4.499 4.499 4.527 -0.028 RESID 74 (P): C 178.466 178.466 177.503 0.963 RESID 74 (P): CA 65.113 65.113 64.648 0.465 RESID 74 (P): CB 32.095 32.095 32.278 -0.183 RESID 75 (M): N 114.814 114.814 116.410 -1.596 RESID 75 (M): HA 4.567 4.567 4.399 0.168 RESID 75 (M): C 176.046 176.046 175.723 0.323 RESID 75 (M): CA 54.266 54.266 55.868 -1.602 RESID 75 (M): CB 31.288 31.288 32.566 -1.278 RESID 75 (M): H 8.623 8.623 7.827 0.796 RESID 76 (L): N 125.533 125.533 121.846 3.687 RESID 76 (L): HA 4.305 4.305 4.637 -0.332 RESID 76 (L): CA 53.112 53.112 51.442 1.670 RESID 76 (L): CB 43.685 43.685 42.338 1.347 RESID 76 (L): H 7.337 7.337 7.108 0.229 RESID 77 (P): HA 4.446 4.446 4.554 -0.108 RESID 77 (P): C 174.974 174.974 175.473 -0.499 RESID 77 (P): CA 62.827 62.827 62.370 0.457 RESID 77 (P): CB 31.722 31.722 32.416 -0.694 RESID 78 (V): N 123.779 123.779 120.088 3.691 RESID 78 (V): HA 5.024 5.024 4.566 0.458 RESID 78 (V): C 175.441 175.441 175.252 0.189 RESID 78 (V): CA 60.193 60.193 60.523 -0.330 RESID 78 (V): CB 34.294 34.294 36.054 -1.760 RESID 78 (V): H 8.317 8.317 8.061 0.256 RESID 79 (I): N 128.334 128.334 120.840 7.494 RESID 79 (I): HA 4.481 4.481 4.792 -0.311 RESID 79 (I): C 174.479 174.479 174.482 -0.003 RESID 79 (I): CA 59.522 59.522 59.903 -0.381 RESID 79 (I): CB 39.963 39.963 42.255 -2.292 RESID 79 (I): H 9.292 9.292 8.229 1.063 RESID 80 (I): N 127.023 127.023 123.107 3.916 RESID 80 (I): HA 4.859 4.859 4.352 0.507 RESID 80 (I): C 175.029 175.029 174.900 0.129 RESID 80 (I): CA 58.157 58.157 59.344 -1.187 RESID 80 (I): CB 37.944 37.944 39.858 -1.914 RESID 80 (I): H 7.938 7.938 8.718 -0.780 RESID 81 (M): N 127.255 127.255 125.791 1.464 RESID 81 (M): HA 5.521 5.521 5.624 -0.103 RESID 81 (M): C 174.534 174.534 175.498 -0.964 RESID 81 (M): CA 53.513 53.513 54.984 -1.471 RESID 81 (M): CB 35.483 35.483 35.580 -0.097 RESID 81 (M): H 8.801 8.801 8.285 0.516 RESID 82 (T): N 112.857 112.857 117.983 -5.126 RESID 82 (T): HA 4.914 4.914 4.489 0.425 RESID 82 (T): C 172.581 172.581 173.180 -0.599 RESID 82 (T): CA 59.561 59.561 63.145 -3.584 RESID 82 (T): CB 69.989 69.989 69.556 0.433 RESID 82 (T): H 7.623 7.623 8.306 -0.683 RESID 83 (A): N 129.541 129.541 126.267 3.274 RESID 83 (A): HA 4.708 4.708 3.976 0.732 RESID 83 (A): CA 52.538 52.538 53.772 -1.234 RESID 83 (A): CB 19.147 19.147 17.252 1.895 RESID 83 (A): H 9.149 9.149 8.293 0.856 RESID 84 (H): HA 4.272 4.272 4.604 -0.332 RESID 84 (H): CA 59.700 59.700 55.983 3.716 RESID 84 (H): CB 30.018 30.018 30.547 -0.529 RESID 85 (S): N 112.633 112.633 114.253 -1.620 RESID 85 (S): HA 4.198 4.198 4.441 -0.243 RESID 85 (S): C 174.506 174.506 173.191 1.315 RESID 85 (S): CA 59.823 59.823 58.647 1.176 RESID 85 (S): CB 62.693 62.693 64.112 -1.419 RESID 85 (S): H 8.224 8.224 7.209 1.015 RESID 86 (D): N 120.886 120.886 120.929 -0.043 RESID 86 (D): HA 4.936 4.936 4.656 0.280 RESID 86 (D): C 175.881 175.881 176.118 -0.237 RESID 86 (D): CA 53.934 53.934 54.869 -0.935 RESID 86 (D): CB 42.003 42.003 42.307 -0.304 RESID 86 (D): H 7.608 7.608 8.100 -0.492 RESID 87 (L): N 121.913 121.913 120.783 1.130 RESID 87 (L): HA 3.919 3.919 3.577 0.342 RESID 87 (L): C 177.586 177.586 177.942 -0.356 RESID 87 (L): CA 57.837 57.837 58.549 -0.712 RESID 87 (L): CB 42.315 42.315 41.469 0.846 RESID 87 (L): H 7.498 7.498 8.112 -0.614 RESID 88 (D): N 117.621 117.621 117.588 0.033 RESID 88 (D): HA 4.272 4.272 4.188 0.084 RESID 88 (D): C 178.246 178.246 177.302 0.944 RESID 88 (D): CA 56.810 56.810 57.293 -0.483 RESID 88 (D): CB 40.134 40.134 40.425 -0.291 RESID 88 (D): H 8.322 8.322 8.478 -0.156 RESID 89 (A): N 122.874 122.874 121.061 1.813 RESID 89 (A): HA 4.094 4.094 4.344 -0.250 RESID 89 (A): C 179.346 179.346 179.437 -0.091 RESID 89 (A): CA 54.153 54.153 54.304 -0.151 RESID 89 (A): CB 18.261 18.261 18.823 -0.562 RESID 89 (A): H 7.838 7.838 7.501 0.337 RESID 90 (A): N 121.673 121.673 122.066 -0.393 RESID 90 (A): HA 3.933 3.933 3.960 -0.027 RESID 90 (A): C 178.686 178.686 179.562 -0.876 RESID 90 (A): CA 54.663 54.663 55.043 -0.380 RESID 90 (A): CB 18.382 18.382 18.366 0.016 RESID 90 (A): H 7.896 7.896 8.393 -0.497 RESID 91 (V): N 117.749 117.749 117.401 0.348 RESID 91 (V): HA 3.612 3.612 3.982 -0.370 RESID 91 (V): C 178.411 178.411 177.290 1.121 RESID 91 (V): CA 65.181 65.181 66.673 -1.492 RESID 91 (V): CB 31.637 31.637 31.784 -0.147 RESID 91 (V): H 8.098 8.098 8.481 -0.383 RESID 92 (S): N 114.942 114.942 113.509 1.433 RESID 92 (S): HA 4.231 4.231 4.430 -0.199 RESID 92 (S): C 175.826 175.826 175.353 0.473 RESID 92 (S): CA 60.649 60.649 59.751 0.898 RESID 92 (S): CB 63.063 63.063 64.236 -1.173 RESID 92 (S): H 7.825 7.825 7.835 -0.010 RESID 93 (A): N 122.580 122.580 122.758 -0.178 RESID 93 (A): HA 4.057 4.057 4.202 -0.145 RESID 93 (A): C 178.906 178.906 179.609 -0.703 RESID 93 (A): CA 54.317 54.317 54.567 -0.250 RESID 93 (A): CB 18.297 18.297 18.710 -0.413 RESID 93 (A): H 7.861 7.861 8.367 -0.506 RESID 94 (Y): N 118.447 118.447 120.436 -1.989 RESID 94 (Y): HA 4.492 4.492 4.255 0.237 RESID 94 (Y): C 177.393 177.393 177.645 -0.252 RESID 94 (Y): CA 59.251 59.251 59.960 -0.709 RESID 94 (Y): CB 38.434 38.434 38.106 0.328 RESID 94 (Y): H 8.150 8.150 7.978 0.172 RESID 95 (Q): N 119.787 119.787 116.199 3.588 RESID 95 (Q): HA 4.043 4.043 4.038 0.005 RESID 95 (Q): C 176.981 176.981 176.684 0.297 RESID 95 (Q): CA 57.466 57.466 56.875 0.591 RESID 95 (Q): CB 28.089 28.089 27.732 0.357 RESID 95 (Q): H 8.271 8.271 8.059 0.212 RESID 96 (Q): N 117.878 117.878 118.369 -0.491 RESID 96 (Q): HA 4.345 4.345 4.213 0.132 RESID 96 (Q): C 175.854 175.854 176.472 -0.618 RESID 96 (Q): CA 56.171 56.171 56.698 -0.527 RESID 96 (Q): CB 28.475 28.475 28.588 -0.113 RESID 96 (Q): H 7.944 7.944 7.819 0.125 RESID 97 (G): N 106.670 106.670 105.662 1.008 RESID 97 (G): C 174.231 174.231 173.159 1.072 RESID 97 (G): CA 45.486 45.486 44.746 0.740 RESID 97 (G): H 7.949 7.949 8.195 -0.246 RESID 98 (A): N 122.898 122.898 121.022 1.876 RESID 98 (A): HA 4.375 4.375 4.409 -0.034 RESID 98 (A): C 175.991 175.991 175.661 0.330 RESID 98 (A): CA 52.168 52.168 50.048 2.119 RESID 98 (A): CB 18.969 18.969 20.272 -1.303 RESID 98 (A): H 7.808 7.808 7.191 0.617 RESID 99 (F): N 123.484 123.484 118.968 4.516 RESID 99 (F): HA 4.350 4.350 4.445 -0.095 RESID 99 (F): CA 59.456 59.456 57.612 1.844 RESID 99 (F): CB 40.440 40.440 41.256 -0.816 RESID 99 (F): H 7.704 7.704 8.270 -0.566 RESID 100 (D): HA 4.504 4.504 3.938 0.566 RESID 100 (D): CA 52.482 52.482 54.081 -1.599 RESID 100 (D): CB 44.200 44.200 40.497 3.703 RESID 101 (Y): N 118.148 118.148 121.907 -3.759 RESID 101 (Y): HA 5.448 5.448 4.492 0.956 RESID 101 (Y): C 173.159 173.159 174.174 -1.015 RESID 101 (Y): CA 55.987 55.987 56.809 -0.822 RESID 101 (Y): CB 41.898 41.898 39.075 2.823 RESID 101 (Y): H 9.546 9.546 7.587 1.959 RESID 102 (L): N 124.100 124.100 120.865 3.235 RESID 102 (L): HA 4.720 4.720 5.079 -0.359 RESID 102 (L): CA 50.499 50.499 51.135 -0.635 RESID 102 (L): CB 45.061 45.061 45.756 -0.695 RESID 102 (L): H 8.901 8.901 8.705 0.196 RESID 103 (P): HA 4.893 4.893 4.678 0.215 RESID 103 (P): C 175.524 175.524 175.378 0.146 RESID 103 (P): CA 61.885 61.885 62.400 -0.515 RESID 103 (P): CB 31.807 31.807 32.129 -0.322 RESID 104 (K): N 118.848 118.848 121.104 -2.256 RESID 104 (K): HA 4.513 4.513 4.889 -0.376 RESID 104 (K): CA 53.218 53.218 53.766 -0.548 RESID 104 (K): CB 34.744 34.744 33.129 1.615 RESID 104 (K): H 8.279 8.279 8.091 0.188 RESID 105 (P): HA 4.299 4.299 4.452 -0.153 RESID 105 (P): C 175.001 175.001 175.327 -0.326 RESID 105 (P): CA 62.394 62.394 62.627 -0.233 RESID 105 (P): CB 34.095 34.095 32.162 1.933 RESID 106 (F): N 116.607 116.607 114.209 2.398 RESID 106 (F): HA 5.170 5.170 4.711 0.459 RESID 106 (F): C 175.221 175.221 173.847 1.374 RESID 106 (F): CA 53.435 53.435 55.931 -2.495 RESID 106 (F): CB 40.400 40.400 40.400 0.000 RESID 106 (F): H 7.457 7.457 7.533 -0.076 RESID 107 (D): N 122.214 122.214 122.006 0.208 RESID 107 (D): HA 4.832 4.832 5.071 -0.239 RESID 107 (D): C 177.778 177.778 177.147 0.631 RESID 107 (D): CA 53.242 53.242 53.630 -0.388 RESID 107 (D): CB 42.597 42.597 41.213 1.384 RESID 107 (D): H 9.022 9.022 8.796 0.226 RESID 108 (I): N 127.706 127.706 125.163 2.543 RESID 108 (I): HA 3.965 3.965 3.761 0.204 RESID 108 (I): C 176.046 176.046 177.494 -1.448 RESID 108 (I): CA 62.989 62.989 64.900 -1.911 RESID 108 (I): CB 37.754 37.754 38.140 -0.386 RESID 108 (I): H 8.860 8.860 8.779 0.081 RESID 109 (D): N 120.058 120.058 119.238 0.820 RESID 109 (D): HA 4.388 4.388 4.378 0.010 RESID 109 (D): C 179.786 179.786 178.761 1.025 RESID 109 (D): CA 57.494 57.494 57.642 -0.148 RESID 109 (D): CB 40.054 40.054 40.612 -0.558 RESID 109 (D): H 8.079 8.079 8.667 -0.588 RESID 110 (E): N 121.559 121.559 119.270 2.289 RESID 110 (E): HA 4.068 4.068 4.174 -0.106 RESID 110 (E): C 179.043 179.043 178.548 0.495 RESID 110 (E): CA 58.826 58.826 58.459 0.367 RESID 110 (E): CB 29.343 29.343 30.071 -0.728 RESID 110 (E): H 8.012 8.012 8.082 -0.070 RESID 111 (A): N 122.267 122.267 123.602 -1.335 RESID 111 (A): HA 3.754 3.754 3.965 -0.211 RESID 111 (A): C 178.493 178.493 179.586 -1.093 RESID 111 (A): CA 55.172 55.172 55.321 -0.149 RESID 111 (A): CB 18.382 18.382 18.249 0.133 RESID 111 (A): H 7.897 7.897 8.144 -0.247 RESID 112 (V): N 116.527 116.527 118.028 -1.501 RESID 112 (V): HA 3.167 3.167 3.582 -0.415 RESID 112 (V): C 177.201 177.201 177.806 -0.605 RESID 112 (V): CA 67.145 67.145 66.688 0.457 RESID 112 (V): CB 31.552 31.552 31.295 0.257 RESID 112 (V): H 8.018 8.018 8.353 -0.335 RESID 113 (A): N 119.895 119.895 120.564 -0.669 RESID 113 (A): HA 4.138 4.138 4.088 0.050 RESID 113 (A): CA 54.832 54.832 54.383 0.449 RESID 113 (A): CB 17.872 17.872 18.764 -0.892 RESID 113 (A): H 7.673 7.673 7.344 0.329 RESID 114 (L): N 120.650 120.650 120.632 0.018 RESID 114 (L): HA 4.083 4.083 4.094 -0.011 RESID 114 (L): C 178.466 178.466 178.526 -0.060 RESID 114 (L): CA 58.020 58.020 57.716 0.304 RESID 114 (L): CB 41.833 41.833 42.040 -0.207 RESID 114 (L): H 7.840 7.840 7.767 0.073 RESID 115 (V): N 119.480 119.480 118.299 1.181 RESID 115 (V): HA 3.212 3.212 3.429 -0.217 RESID 115 (V): C 177.448 177.448 176.987 0.461 RESID 115 (V): CA 67.201 67.201 66.035 1.166 RESID 115 (V): CB 30.672 30.672 31.946 -1.274 RESID 115 (V): H 7.824 7.824 7.977 -0.153 RESID 116 (E): N 117.473 117.473 119.105 -1.632 RESID 116 (E): HA 3.789 3.789 3.907 -0.118 RESID 116 (E): C 179.566 179.566 178.804 0.762 RESID 116 (E): CA 59.930 59.930 59.672 0.258 RESID 116 (E): CB 29.096 29.096 29.308 -0.212 RESID 116 (E): H 8.465 8.465 7.582 0.883 RESID 117 (R): N 120.128 120.128 119.187 0.941 RESID 117 (R): HA 4.064 4.064 4.090 -0.026 RESID 117 (R): C 178.438 178.438 177.281 1.157 RESID 117 (R): CA 59.278 59.278 58.895 0.383 RESID 117 (R): CB 30.277 30.277 30.084 0.193 RESID 117 (R): H 8.012 8.012 7.633 0.379 RESID 118 (A): N 122.270 122.270 120.447 1.823 RESID 118 (A): HA 3.456 3.456 3.960 -0.504 RESID 118 (A): C 178.741 178.741 178.608 0.133 RESID 118 (A): CA 54.578 54.578 53.803 0.775 RESID 118 (A): CB 18.158 18.158 18.997 -0.839 RESID 118 (A): H 7.958 7.958 7.175 0.783 RESID 119 (I): N 115.269 115.269 118.371 -3.102 RESID 119 (I): HA 3.728 3.728 4.139 -0.411 RESID 119 (I): C 177.366 177.366 178.532 -1.166 RESID 119 (I): CA 63.669 63.669 64.646 -0.977 RESID 119 (I): CB 37.798 37.798 38.468 -0.670 RESID 119 (I): H 7.753 7.753 7.835 -0.082 RESID 120 (S): N 115.135 115.135 114.748 0.387 RESID 120 (S): HA 4.275 4.275 4.093 0.181 RESID 120 (S): C 175.084 175.084 175.101 -0.017 RESID 120 (S): CA 59.816 59.816 61.649 -1.833 RESID 120 (S): CB 63.380 63.380 62.932 0.448 RESID 120 (S): H 7.816 7.816 8.146 -0.330 RESID 121 (H): N 119.908 119.908 118.907 1.001 RESID 121 (H): HA 4.422 4.422 4.170 0.252 RESID 121 (H): C 175.029 175.029 176.123 -1.094 RESID 121 (H): CA 57.236 57.236 58.599 -1.363 RESID 121 (H): CB 29.428 29.428 29.575 -0.147 RESID 121 (H): H 7.910 7.910 7.795 0.115 RESID 122 (Y): N 118.880 118.880 116.566 2.314 RESID 122 (Y): HA 4.426 4.426 4.637 -0.211 RESID 122 (Y): C 175.276 175.276 176.181 -0.905 RESID 122 (Y): CA 58.449 58.449 58.739 -0.290 RESID 122 (Y): CB 38.604 38.604 39.499 -0.895 RESID 122 (Y): H 7.766 7.766 7.757 0.009 RESID 123 (Q): N 121.479 121.479 118.285 3.194 RESID 123 (Q): HA 4.270 4.270 4.486 -0.216 RESID 123 (Q): C 174.534 174.534 174.985 -0.451 RESID 123 (Q): CA 55.512 55.512 54.997 0.515 RESID 123 (Q): CB 29.768 29.768 28.524 1.244 RESID 123 (Q): H 7.878 7.878 7.663 0.215 N HA C CA CB H RESID 3 (R): 0.645 0.123 -0.130 -0.630 0.883 0.499 RESID 4 (G): -0.903 ----- -1.941 0.933 ----- 0.242 RESID 5 (I): -3.143 0.712 0.346 -1.425 0.711 1.283 RESID 6 (V): 1.013 -0.159 -1.231 -0.078 1.386 1.153 RESID 7 (W): 0.522 1.120 -0.311 -1.544 0.219 0.406 RESID 8 (V): 4.334 0.421 -0.155 -0.834 -0.666 -0.851 RESID 9 (V): 3.031 0.322 -0.834 -0.901 0.841 0.321 RESID 10 (D): -0.193 -0.320 0.101 2.048 0.282 -0.049 RESID 11 (D): 8.811 -0.421 0.814 2.500 0.431 0.400 RESID 12 (D): 2.678 -0.379 0.627 0.450 -3.068 1.648 RESID 13 (S): 6.103 -0.481 0.120 -0.213 -0.587 0.104 RESID 14 (S): 1.286 0.039 -0.396 -0.181 0.137 -0.003 RESID 15 (I): 3.172 0.156 -0.277 -3.546 -0.798 -1.261 RESID 16 (R): -2.058 -0.527 -0.983 2.946 0.867 -0.281 RESID 17 (W): -6.091 0.121 ----- -0.751 -0.232 0.026 RESID 18 (V): -2.858 0.692 1.557 0.116 0.168 -0.500 RESID 19 (L): 2.221 -0.013 -1.262 0.157 0.325 0.592 RESID 20 (E): 0.613 -0.233 -0.354 2.048 -0.454 0.388 RESID 21 (R): -2.456 0.017 1.099 0.811 1.175 -0.445 RESID 22 (A): -0.400 0.013 1.348 -0.165 1.088 0.306 RESID 23 (L): -0.285 -0.270 -0.340 1.564 -2.498 1.185 RESID 24 (A): -0.224 0.643 3.826 -0.029 -0.639 -0.341 RESID 25 (G): 2.600 ----- 0.174 1.383 ----- -0.099 RESID 26 (A): -1.689 -0.221 -0.345 -0.858 -1.563 -0.460 RESID 27 (G): -0.079 ----- 1.433 -0.152 ----- -0.141 RESID 28 (L): 1.329 -0.192 -0.394 0.214 -2.183 0.247 RESID 29 (T): 1.730 0.157 -0.564 -1.647 -0.169 0.022 RESID 30 (C): 6.512 0.377 -0.479 -1.629 -1.716 0.427 RESID 31 (T): 2.807 0.026 -0.097 0.677 0.691 0.006 RESID 32 (T): -2.101 0.476 -0.954 -1.667 1.073 0.027 RESID 33 (F): -5.935 -0.311 -0.438 -0.032 0.824 0.088 RESID 34 (E): 0.248 -0.510 0.511 0.735 1.869 -0.118 RESID 35 (N): -9.135 0.104 0.590 -1.571 1.319 -1.128 RESID 36 (G): 0.406 ----- -0.799 1.524 ----- 0.809 RESID 37 (N): -2.113 -0.001 2.115 0.458 -0.143 -0.151 RESID 38 (E): 0.505 -0.090 1.777 0.428 1.857 -0.371 RESID 39 (V): 0.146 -0.414 -0.817 -0.368 -0.740 -0.740 RESID 40 (L): -2.162 -0.082 1.376 -0.111 -0.371 0.153 RESID 41 (A): -0.049 -0.008 0.844 0.106 -0.066 -0.020 RESID 42 (A): 0.255 0.061 -0.099 0.486 1.173 0.389 RESID 43 (L): 0.656 1.233 -1.079 -2.026 1.700 0.275 RESID 44 (A): -0.354 0.043 0.069 0.356 0.194 -0.517 RESID 45 (S): -6.416 0.418 -3.227 -2.124 1.594 -0.502 RESID 46 (K): 6.051 -0.019 -2.901 -0.999 1.966 0.088 RESID 47 (T): -2.911 0.385 ----- -4.327 2.608 -0.087 RESID 48 (P): ----- -0.018 -2.655 -1.164 -1.488 ----- RESID 49 (D): -3.520 -0.125 0.621 1.061 -0.402 0.193 RESID 50 (V): -3.861 -0.130 -1.531 -1.529 0.619 0.096 RESID 51 (L): 0.858 0.214 -2.225 -0.645 1.258 -0.082 RESID 52 (L): 7.546 0.556 -0.551 -0.012 1.287 0.770 RESID 53 (S): -2.173 1.189 0.835 -2.750 1.700 0.702 RESID 54 (D): 4.182 0.459 0.913 1.119 -0.965 -0.329 RESID 55 (I): 1.486 0.383 1.210 -0.630 3.243 1.074 RESID 56 (R): 3.615 0.067 1.169 -0.370 -0.875 0.046 RESID 57 (M): 4.563 -0.443 ----- 0.526 -0.504 0.138 RESID 58 (P): ----- -0.085 -0.414 0.342 -0.566 ----- RESID 59 (G): 3.617 ----- -0.909 -0.037 ----- 0.189 RESID 60 (M): -2.623 0.040 -1.185 -0.500 0.661 -0.071 RESID 61 (D): 1.257 -0.020 -0.508 0.107 0.219 0.019 RESID 62 (G): 1.905 ----- -0.679 0.261 ----- 0.327 RESID 63 (L): 0.513 -0.417 0.185 1.155 0.713 0.057 RESID 64 (A): -0.313 -0.027 1.055 -0.563 0.216 -0.354 RESID 65 (L): 5.883 -0.241 -0.115 1.366 -0.728 0.236 RESID 66 (L): -1.659 -0.358 -0.012 2.052 0.461 0.363 RESID 67 (K): 0.250 -0.164 0.970 1.020 -0.027 -0.135 RESID 68 (Q): 0.937 -0.190 1.565 1.015 -0.282 0.252 RESID 69 (I): -0.932 -0.398 -0.292 1.184 -0.314 0.980 RESID 70 (K): 1.015 -0.220 0.171 -1.038 -0.591 0.187 RESID 71 (Q): -1.189 -0.264 -0.566 0.555 -0.666 0.089 RESID 72 (R): -0.870 -0.083 0.150 0.207 0.011 -0.874 RESID 73 (H): -0.032 0.133 ----- 0.034 0.222 0.537 RESID 74 (P): ----- -0.028 0.963 0.465 -0.183 ----- RESID 75 (M): -1.596 0.168 0.323 -1.602 -1.278 0.796 RESID 76 (L): 3.687 -0.332 ----- 1.670 1.347 0.229 RESID 77 (P): ----- -0.108 -0.499 0.457 -0.694 ----- RESID 78 (V): 3.691 0.458 0.189 -0.330 -1.760 0.256 RESID 79 (I): 7.494 -0.311 -0.003 -0.381 -2.292 1.063 RESID 80 (I): 3.916 0.507 0.129 -1.187 -1.914 -0.780 RESID 81 (M): 1.464 -0.103 -0.964 -1.471 -0.097 0.516 RESID 82 (T): -5.126 0.425 -0.599 -3.584 0.433 -0.683 RESID 83 (A): 3.274 0.732 ----- -1.234 1.895 0.856 RESID 84 (H): ----- -0.332 ----- 3.716 -0.529 ----- RESID 85 (S): -1.620 -0.243 1.315 1.176 -1.419 1.015 RESID 86 (D): -0.043 0.280 -0.237 -0.935 -0.304 -0.492 RESID 87 (L): 1.130 0.342 -0.356 -0.712 0.846 -0.614 RESID 88 (D): 0.033 0.084 0.944 -0.483 -0.291 -0.156 RESID 89 (A): 1.813 -0.250 -0.091 -0.151 -0.562 0.337 RESID 90 (A): -0.393 -0.027 -0.876 -0.380 0.016 -0.497 RESID 91 (V): 0.348 -0.370 1.121 -1.492 -0.147 -0.383 RESID 92 (S): 1.433 -0.199 0.473 0.898 -1.173 -0.010 RESID 93 (A): -0.178 -0.145 -0.703 -0.250 -0.413 -0.506 RESID 94 (Y): -1.989 0.237 -0.252 -0.709 0.328 0.172 RESID 95 (Q): 3.588 0.005 0.297 0.591 0.357 0.212 RESID 96 (Q): -0.491 0.132 -0.618 -0.527 -0.113 0.125 RESID 97 (G): 1.008 ----- 1.072 0.740 ----- -0.246 RESID 98 (A): 1.876 -0.034 0.330 2.119 -1.303 0.617 RESID 99 (F): 4.516 -0.095 ----- 1.844 -0.816 -0.566 RESID 100 (D): ----- 0.566 ----- -1.599 3.703 ----- RESID 101 (Y): -3.759 0.956 -1.015 -0.822 2.823 1.959 RESID 102 (L): 3.235 -0.359 ----- -0.635 -0.695 0.196 RESID 103 (P): ----- 0.215 0.146 -0.515 -0.322 ----- RESID 104 (K): -2.256 -0.376 ----- -0.548 1.615 0.188 RESID 105 (P): ----- -0.153 -0.326 -0.233 1.933 ----- RESID 106 (F): 2.398 0.459 1.374 -2.495 0.000 -0.076 RESID 107 (D): 0.208 -0.239 0.631 -0.388 1.384 0.226 RESID 108 (I): 2.543 0.204 -1.448 -1.911 -0.386 0.081 RESID 109 (D): 0.820 0.010 1.025 -0.148 -0.558 -0.588 RESID 110 (E): 2.289 -0.106 0.495 0.367 -0.728 -0.070 RESID 111 (A): -1.335 -0.211 -1.093 -0.149 0.133 -0.247 RESID 112 (V): -1.501 -0.415 -0.605 0.457 0.257 -0.335 RESID 113 (A): -0.669 0.050 ----- 0.449 -0.892 0.329 RESID 114 (L): 0.018 -0.011 -0.060 0.304 -0.207 0.073 RESID 115 (V): 1.181 -0.217 0.461 1.166 -1.274 -0.153 RESID 116 (E): -1.632 -0.118 0.762 0.258 -0.212 0.883 RESID 117 (R): 0.941 -0.026 1.157 0.383 0.193 0.379 RESID 118 (A): 1.823 -0.504 0.133 0.775 -0.839 0.783 RESID 119 (I): -3.102 -0.411 -1.166 -0.977 -0.670 -0.082 RESID 120 (S): 0.387 0.181 -0.017 -1.833 0.448 -0.330 RESID 121 (H): 1.001 0.252 -1.094 -1.363 -0.147 0.115 RESID 122 (Y): 2.314 -0.211 -0.905 -0.290 -0.895 0.009 RESID 123 (Q): 3.194 -0.216 -0.451 0.515 1.244 0.215 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 113 Average Difference: -0.553 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 129 Average Difference: -0.034 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 109 Average Difference: 0.041 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 122 Average Difference: 0.136 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 115 Average Difference: -0.096 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 113 Average Difference: -0.108 +/- 0.540 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.633 -0.200 RESID 2 (Q): CA 55.564 55.564 56.659 -1.095 RESID 2 (Q): CB 29.600 29.600 28.519 1.081 RESID 3 (R): N 121.252 121.252 124.643 -3.391 RESID 3 (R): HA 4.365 4.365 4.438 -0.073 RESID 3 (R): C 175.634 175.634 175.234 0.400 RESID 3 (R): CA 55.991 55.991 55.757 0.234 RESID 3 (R): CB 31.297 31.297 30.732 0.565 RESID 3 (R): H 8.429 8.429 8.088 0.341 RESID 4 (G): N 107.663 107.663 108.205 -0.542 RESID 4 (G): C 171.041 171.041 173.185 -2.144 RESID 4 (G): CA 45.316 45.316 44.364 0.952 RESID 4 (G): H 7.963 7.963 7.736 0.227 RESID 5 (I): N 122.603 122.603 123.825 -1.222 RESID 5 (I): HA 4.699 4.699 4.033 0.666 RESID 5 (I): C 175.359 175.359 174.897 0.462 RESID 5 (I): CA 60.610 60.610 61.471 -0.861 RESID 5 (I): CB 39.576 39.576 39.335 0.241 RESID 5 (I): H 9.610 9.610 7.957 1.653 RESID 6 (V): N 127.905 127.905 125.970 1.935 RESID 6 (V): HA 4.812 4.812 4.907 -0.095 RESID 6 (V): C 174.204 174.204 175.329 -1.125 RESID 6 (V): CA 59.559 59.559 60.791 -1.232 RESID 6 (V): CB 34.526 34.526 33.125 1.401 RESID 6 (V): H 9.090 9.090 7.987 1.103 RESID 7 (W): N 127.467 127.467 128.526 -1.059 RESID 7 (W): HA 6.454 6.454 5.255 1.199 RESID 7 (W): C 175.056 175.056 175.018 0.038 RESID 7 (W): CA 52.878 52.878 54.209 -1.331 RESID 7 (W): CB 33.134 33.134 32.321 0.813 RESID 7 (W): H 8.497 8.497 8.770 -0.273 RESID 8 (V): N 122.068 122.068 120.619 1.449 RESID 8 (V): HA 5.086 5.086 4.673 0.413 RESID 8 (V): C 173.874 173.874 173.929 -0.055 RESID 8 (V): CA 60.486 60.486 60.904 -0.418 RESID 8 (V): CB 35.715 35.715 35.091 0.624 RESID 8 (V): H 8.583 8.583 9.453 -0.870 RESID 9 (V): N 127.733 127.733 125.329 2.404 RESID 9 (V): HA 4.961 4.961 4.622 0.339 RESID 9 (V): C 173.131 173.131 173.764 -0.633 RESID 9 (V): CA 59.675 59.675 61.047 -1.373 RESID 9 (V): CB 32.911 32.911 33.194 -0.284 RESID 9 (V): H 9.107 9.107 8.467 0.640 RESID 10 (D): N 124.306 124.306 127.410 -3.104 RESID 10 (D): HA 4.569 4.569 5.365 -0.796 RESID 10 (D): C 175.029 175.029 175.630 -0.601 RESID 10 (D): CA 54.747 54.747 52.620 2.127 RESID 10 (D): CB 44.109 44.109 44.248 -0.139 RESID 10 (D): H 7.775 7.775 7.979 -0.204 RESID 11 (D): N 126.714 126.714 119.836 6.878 RESID 11 (D): HA 4.535 4.535 4.656 -0.121 RESID 11 (D): C 175.689 175.689 174.957 0.732 RESID 11 (D): CA 55.718 55.718 54.805 0.913 RESID 11 (D): CB 42.074 42.074 41.499 0.575 RESID 11 (D): H 9.033 9.033 8.633 0.400 RESID 12 (D): N 121.877 121.877 118.178 3.699 RESID 12 (D): HA 4.646 4.646 4.842 -0.196 RESID 12 (D): C 177.036 177.036 176.541 0.495 RESID 12 (D): CA 53.303 53.303 53.608 -0.305 RESID 12 (D): CB 41.164 41.164 43.452 -2.288 RESID 12 (D): H 9.570 9.570 7.816 1.754 RESID 13 (S): N 123.799 123.799 118.945 4.854 RESID 13 (S): HA 3.761 3.761 4.257 -0.496 RESID 13 (S): C 176.156 176.156 175.813 0.343 RESID 13 (S): CA 61.186 61.186 62.167 -0.981 RESID 13 (S): CB 62.749 62.749 63.183 -0.434 RESID 13 (S): H 8.850 8.850 8.885 -0.035 RESID 14 (S): N 119.123 119.123 118.042 1.081 RESID 14 (S): HA 4.361 4.361 4.433 -0.072 RESID 14 (S): C 176.404 176.404 176.160 0.244 RESID 14 (S): CA 61.730 61.730 61.431 0.298 RESID 14 (S): CB 62.548 62.548 62.798 -0.250 RESID 14 (S): H 8.531 8.531 8.700 -0.169 RESID 15 (I): N 123.637 123.637 123.100 0.537 RESID 15 (I): HA 3.945 3.945 4.094 -0.149 RESID 15 (I): C 177.861 177.861 177.732 0.129 RESID 15 (I): CA 61.200 61.200 63.129 -1.929 RESID 15 (I): CB 35.886 35.886 37.127 -1.241 RESID 15 (I): H 7.206 7.206 7.831 -0.625 RESID 16 (R): N 116.694 116.694 119.891 -3.197 RESID 16 (R): HA 3.723 3.723 4.382 -0.659 RESID 16 (R): C 177.448 177.448 178.510 -1.062 RESID 16 (R): CA 61.573 61.573 58.836 2.737 RESID 16 (R): CB 30.447 30.447 30.045 0.402 RESID 16 (R): H 7.562 7.562 7.925 -0.363 RESID 17 (W): N 116.848 116.848 122.991 -6.143 RESID 17 (W): HA 4.471 4.471 4.338 0.133 RESID 17 (W): CA 60.440 60.440 61.787 -1.347 RESID 17 (W): CB 29.292 29.292 29.460 -0.168 RESID 17 (W): H 8.005 8.005 8.504 -0.499 RESID 18 (V): N 116.964 116.964 118.988 -2.024 RESID 18 (V): HA 3.675 3.675 2.542 1.133 RESID 18 (V): C 179.181 179.181 177.452 1.729 RESID 18 (V): CA 65.708 65.708 65.568 0.140 RESID 18 (V): CB 31.637 31.637 31.499 0.138 RESID 18 (V): H 8.110 8.110 7.591 0.519 RESID 19 (L): N 120.186 120.186 117.763 2.423 RESID 19 (L): HA 4.075 4.075 4.029 0.046 RESID 19 (L): C 177.778 177.778 178.970 -1.192 RESID 19 (L): CA 57.822 57.822 57.457 0.365 RESID 19 (L): CB 41.781 41.781 41.489 0.291 RESID 19 (L): H 8.073 8.073 7.578 0.495 RESID 20 (E): N 120.193 120.193 119.165 1.028 RESID 20 (E): HA 3.941 3.941 4.017 -0.076 RESID 20 (E): C 178.603 178.603 178.678 -0.075 RESID 20 (E): CA 60.610 60.610 59.345 1.265 RESID 20 (E): CB 29.088 29.088 29.731 -0.643 RESID 20 (E): H 8.387 8.387 8.195 0.192 RESID 21 (R): N 116.076 116.076 118.978 -2.902 RESID 21 (R): HA 3.893 3.893 3.911 -0.018 RESID 21 (R): C 179.676 179.676 178.601 1.075 RESID 21 (R): CA 58.449 58.449 57.651 0.798 RESID 21 (R): CB 29.853 29.853 28.818 1.035 RESID 21 (R): H 7.602 7.602 7.538 0.064 RESID 22 (A): N 122.405 122.405 121.847 0.558 RESID 22 (A): HA 4.097 4.097 4.027 0.070 RESID 22 (A): C 180.501 180.501 179.955 0.546 RESID 22 (A): CA 54.578 54.578 54.972 -0.394 RESID 22 (A): CB 19.232 19.232 18.072 1.160 RESID 22 (A): H 7.992 7.992 7.592 0.400 RESID 23 (L): N 118.026 118.026 118.396 -0.370 RESID 23 (L): HA 4.001 4.001 3.945 0.056 RESID 23 (L): C 178.878 178.878 179.319 -0.441 RESID 23 (L): CA 57.721 57.721 57.305 0.416 RESID 23 (L): CB 39.655 39.655 41.660 -2.005 RESID 23 (L): H 8.825 8.825 7.403 1.422 RESID 24 (A): N 122.159 122.159 120.617 1.542 RESID 24 (A): HA 4.633 4.633 4.027 0.606 RESID 24 (A): C 183.141 183.141 178.808 4.333 RESID 24 (A): CA 54.747 54.747 54.320 0.427 RESID 24 (A): CB 17.702 17.702 18.674 -0.972 RESID 24 (A): H 8.125 8.125 8.301 -0.176 RESID 25 (G): N 106.891 106.891 105.297 1.594 RESID 25 (G): C 174.286 174.286 174.095 0.191 RESID 25 (G): CA 46.421 46.421 44.970 1.451 RESID 25 (G): H 7.870 7.870 7.979 -0.109 RESID 26 (A): N 121.819 121.819 122.778 -0.959 RESID 26 (A): HA 4.499 4.499 4.626 -0.127 RESID 26 (A): C 176.953 176.953 177.994 -1.041 RESID 26 (A): CA 51.519 51.519 50.868 0.651 RESID 26 (A): CB 18.722 18.722 20.171 -1.449 RESID 26 (A): H 7.285 7.285 7.373 -0.088 RESID 27 (G): N 106.197 106.197 107.532 -1.335 RESID 27 (G): C 173.956 173.956 173.123 0.833 RESID 27 (G): CA 45.316 45.316 44.769 0.547 RESID 27 (G): H 7.824 7.824 8.644 -0.820 RESID 28 (L): N 120.291 120.291 118.305 1.986 RESID 28 (L): HA 4.575 4.575 4.691 -0.116 RESID 28 (L): C 175.881 175.881 176.140 -0.259 RESID 28 (L): CA 53.643 53.643 53.257 0.386 RESID 28 (L): CB 42.485 42.485 44.765 -2.280 RESID 28 (L): H 7.678 7.678 7.123 0.555 RESID 29 (T): N 118.040 118.040 116.987 1.053 RESID 29 (T): HA 4.335 4.335 4.245 0.090 RESID 29 (T): C 173.186 173.186 173.940 -0.754 RESID 29 (T): CA 62.479 62.479 64.006 -1.527 RESID 29 (T): CB 69.465 69.465 69.362 0.103 RESID 29 (T): H 8.527 8.527 8.459 0.068 RESID 30 (C): N 128.387 128.387 121.072 7.315 RESID 30 (C): HA 5.943 5.943 5.263 0.680 RESID 30 (C): C 173.846 173.846 174.144 -0.298 RESID 30 (C): CA 56.362 56.362 56.765 -0.403 RESID 30 (C): CB 29.480 29.480 29.690 -0.210 RESID 30 (C): H 8.968 8.968 8.431 0.537 RESID 31 (T): N 126.481 126.481 124.528 1.953 RESID 31 (T): HA 4.433 4.433 4.375 0.058 RESID 31 (T): C 172.609 172.609 173.275 -0.666 RESID 31 (T): CA 61.951 61.951 61.356 0.595 RESID 31 (T): CB 70.567 70.567 69.782 0.785 RESID 31 (T): H 8.614 8.614 8.444 0.170 RESID 32 (T): N 116.418 116.418 118.237 -1.819 RESID 32 (T): HA 5.330 5.330 5.254 0.076 RESID 32 (T): C 172.306 172.306 172.962 -0.656 RESID 32 (T): CA 59.173 59.173 60.005 -0.832 RESID 32 (T): CB 70.917 70.917 69.757 1.160 RESID 32 (T): H 8.299 8.299 8.245 0.054 RESID 33 (F): N 118.067 118.067 124.645 -6.578 RESID 33 (F): HA 4.643 4.643 4.863 -0.220 RESID 33 (F): C 174.341 174.341 175.676 -1.335 RESID 33 (F): CA 56.532 56.532 56.084 0.448 RESID 33 (F): CB 43.309 43.309 42.324 0.985 RESID 33 (F): H 8.890 8.890 8.756 0.134 RESID 34 (E): N 118.499 118.499 115.873 2.626 RESID 34 (E): HA 4.354 4.354 4.430 -0.076 RESID 34 (E): C 175.414 175.414 175.535 -0.121 RESID 34 (E): CA 56.692 56.692 56.421 0.271 RESID 34 (E): CB 31.467 31.467 31.174 0.293 RESID 34 (E): H 9.023 9.023 8.666 0.357 RESID 35 (N): N 109.907 109.907 119.369 -9.462 RESID 35 (N): HA 4.781 4.781 4.970 -0.189 RESID 35 (N): C 175.139 175.139 176.117 -0.978 RESID 35 (N): CA 52.146 52.146 52.095 0.051 RESID 35 (N): CB 41.323 41.323 39.662 1.661 RESID 35 (N): H 7.401 7.401 8.077 -0.676 RESID 36 (G): N 106.739 106.739 110.708 -3.969 RESID 36 (G): C 174.616 174.616 175.266 -0.650 RESID 36 (G): CA 47.016 47.016 46.992 0.024 RESID 36 (G): H 8.877 8.877 8.955 -0.078 RESID 37 (N): N 120.462 120.462 118.710 1.752 RESID 37 (N): HA 4.362 4.362 4.502 -0.140 RESID 37 (N): C 178.686 178.686 176.598 2.088 RESID 37 (N): CA 56.532 56.532 55.897 0.635 RESID 37 (N): CB 37.584 37.584 38.413 -0.829 RESID 37 (N): H 8.366 8.366 8.402 -0.036 RESID 38 (E): N 119.360 119.360 119.867 -0.507 RESID 38 (E): HA 4.070 4.070 4.067 0.003 RESID 38 (E): C 179.263 179.263 178.346 0.917 RESID 38 (E): CA 58.632 58.632 58.944 -0.312 RESID 38 (E): CB 30.532 30.532 29.345 1.187 RESID 38 (E): H 7.990 7.990 7.695 0.295 RESID 39 (V): N 119.259 119.259 117.853 1.406 RESID 39 (V): HA 2.768 2.768 3.097 -0.329 RESID 39 (V): C 176.431 176.431 177.483 -1.052 RESID 39 (V): CA 64.943 64.943 65.013 -0.070 RESID 39 (V): CB 31.075 31.075 31.619 -0.544 RESID 39 (V): H 6.883 6.883 7.159 -0.276 RESID 40 (L): N 119.627 119.627 122.279 -2.652 RESID 40 (L): HA 3.927 3.927 4.003 -0.076 RESID 40 (L): C 179.538 179.538 178.260 1.278 RESID 40 (L): CA 57.940 57.940 58.082 -0.142 RESID 40 (L): CB 41.068 41.068 41.216 -0.148 RESID 40 (L): H 7.692 7.692 7.310 0.382 RESID 41 (A): N 120.051 120.051 120.096 -0.045 RESID 41 (A): HA 4.140 4.140 4.153 -0.013 RESID 41 (A): C 180.528 180.528 179.392 1.136 RESID 41 (A): CA 54.650 54.650 54.475 0.175 RESID 41 (A): CB 17.866 17.866 17.963 -0.097 RESID 41 (A): H 7.553 7.553 7.576 -0.023 RESID 42 (A): N 122.731 122.731 122.105 0.626 RESID 42 (A): HA 4.199 4.199 4.160 0.039 RESID 42 (A): C 180.198 180.198 180.203 -0.005 RESID 42 (A): CA 55.032 55.032 54.520 0.512 RESID 42 (A): CB 19.399 19.399 18.104 1.295 RESID 42 (A): H 7.604 7.604 7.204 0.400 RESID 43 (L): N 119.131 119.131 118.645 0.486 RESID 43 (L): HA 5.206 5.206 3.978 1.228 RESID 43 (L): C 177.421 177.421 178.410 -0.989 RESID 43 (L): CA 55.545 55.545 57.546 -2.001 RESID 43 (L): CB 42.604 42.604 41.047 1.557 RESID 43 (L): H 8.288 8.288 8.027 0.261 RESID 44 (A): N 119.065 119.065 118.366 0.699 RESID 44 (A): HA 4.229 4.229 4.205 0.024 RESID 44 (A): C 178.686 178.686 178.823 -0.137 RESID 44 (A): CA 54.238 54.238 53.820 0.418 RESID 44 (A): CB 18.516 18.516 18.437 0.079 RESID 44 (A): H 7.302 7.302 7.727 -0.425 RESID 45 (S): N 108.656 108.656 115.382 -6.726 RESID 45 (S): HA 4.742 4.742 4.402 0.340 RESID 45 (S): C 173.296 173.296 176.146 -2.850 RESID 45 (S): CA 58.656 58.656 60.612 -1.956 RESID 45 (S): CB 65.407 65.407 64.075 1.332 RESID 45 (S): H 7.728 7.728 7.996 -0.268 RESID 46 (K): N 123.016 123.016 117.196 5.820 RESID 46 (K): HA 4.586 4.586 4.607 -0.021 RESID 46 (K): C 172.719 172.719 175.834 -3.115 RESID 46 (K): CA 55.512 55.512 56.401 -0.889 RESID 46 (K): CB 36.225 36.225 34.439 1.786 RESID 46 (K): H 8.101 8.101 7.790 0.311 RESID 47 (T): N 111.780 111.780 115.003 -3.223 RESID 47 (T): HA 4.282 4.282 3.988 0.294 RESID 47 (T): CA 57.806 57.806 62.135 -4.329 RESID 47 (T): CB 70.594 70.594 68.100 2.494 RESID 47 (T): H 7.677 7.677 7.699 -0.022 RESID 48 (P): HA 3.905 3.905 3.961 -0.056 RESID 48 (P): C 172.966 172.966 175.183 -2.217 RESID 48 (P): CA 60.865 60.865 62.170 -1.306 RESID 48 (P): CB 30.277 30.277 31.446 -1.169 RESID 49 (D): N 115.035 115.035 117.768 -2.733 RESID 49 (D): HA 4.444 4.444 4.771 -0.327 RESID 49 (D): C 175.634 175.634 175.243 0.391 RESID 49 (D): CA 56.447 56.447 54.374 2.073 RESID 49 (D): CB 42.512 42.512 42.981 -0.469 RESID 49 (D): H 8.502 8.502 7.964 0.538 RESID 50 (V): N 112.082 112.082 115.988 -3.906 RESID 50 (V): HA 4.280 4.280 4.626 -0.346 RESID 50 (V): C 171.454 171.454 172.807 -1.353 RESID 50 (V): CA 60.562 60.562 61.246 -0.684 RESID 50 (V): CB 34.636 34.636 34.320 0.316 RESID 50 (V): H 7.173 7.173 7.160 0.013 RESID 51 (L): N 128.247 128.247 126.400 1.847 RESID 51 (L): HA 5.319 5.319 5.405 -0.086 RESID 51 (L): C 173.104 173.104 174.797 -1.693 RESID 51 (L): CA 53.218 53.218 53.284 -0.066 RESID 51 (L): CB 46.506 46.506 46.511 -0.005 RESID 51 (L): H 8.059 8.059 8.356 -0.297 RESID 52 (L): N 128.407 128.407 123.099 5.308 RESID 52 (L): HA 5.501 5.501 4.968 0.533 RESID 52 (L): C 175.414 175.414 175.819 -0.405 RESID 52 (L): CA 54.323 54.323 54.098 0.225 RESID 52 (L): CB 44.521 44.521 42.283 2.238 RESID 52 (L): H 9.242 9.242 9.208 0.034 RESID 53 (S): N 114.946 114.946 116.689 -1.743 RESID 53 (S): HA 5.595 5.595 4.699 0.896 RESID 53 (S): C 174.644 174.644 173.805 0.839 RESID 53 (S): CA 55.954 55.954 57.466 -1.512 RESID 53 (S): CB 66.473 66.473 64.659 1.814 RESID 53 (S): H 8.695 8.695 8.039 0.656 RESID 54 (D): N 128.341 128.341 124.118 4.223 RESID 54 (D): HA 5.325 5.325 4.901 0.424 RESID 54 (D): C 176.816 176.816 175.410 1.406 RESID 54 (D): CA 54.493 54.493 53.188 1.305 RESID 54 (D): CB 42.328 42.328 43.134 -0.806 RESID 54 (D): H 7.886 7.886 7.994 -0.108 RESID 55 (I): N 121.229 121.229 117.343 3.886 RESID 55 (I): HA 4.185 4.185 4.384 -0.199 RESID 55 (I): C 175.084 175.084 174.251 0.833 RESID 55 (I): CA 61.542 61.542 60.826 0.716 RESID 55 (I): CB 39.029 39.029 39.707 -0.678 RESID 55 (I): H 8.722 8.722 8.085 0.637 RESID 56 (R): N 124.188 124.188 121.729 2.459 RESID 56 (R): HA 4.505 4.505 4.553 -0.048 RESID 56 (R): C 175.661 175.661 174.667 0.994 RESID 56 (R): CA 55.441 55.441 55.899 -0.458 RESID 56 (R): CB 30.362 30.362 30.498 -0.136 RESID 56 (R): H 8.499 8.499 8.316 0.183 RESID 57 (M): N 122.581 122.581 121.528 1.053 RESID 57 (M): HA 4.821 4.821 4.969 -0.148 RESID 57 (M): CA 53.132 53.132 53.061 0.071 RESID 57 (M): CB 33.445 33.445 32.335 1.110 RESID 57 (M): H 7.956 7.956 7.598 0.358 RESID 58 (P): HA 4.393 4.393 4.414 -0.021 RESID 58 (P): C 177.806 177.806 177.220 0.586 RESID 58 (P): CA 63.499 63.499 65.281 -1.782 RESID 58 (P): CB 31.807 31.807 31.816 -0.009 RESID 59 (G): N 111.082 111.082 106.513 4.569 RESID 59 (G): C 173.626 173.626 175.336 -1.710 RESID 59 (G): CA 45.590 45.590 45.062 0.528 RESID 59 (G): H 8.653 8.653 8.133 0.520 RESID 60 (M): N 120.052 120.052 119.776 0.276 RESID 60 (M): HA 4.525 4.525 4.278 0.247 RESID 60 (M): C 173.956 173.956 176.575 -2.619 RESID 60 (M): CA 55.047 55.047 56.303 -1.256 RESID 60 (M): CB 34.506 34.506 32.867 1.639 RESID 60 (M): H 7.968 7.968 7.994 -0.026 RESID 61 (D): N 121.306 121.306 115.065 6.241 RESID 61 (D): HA 4.704 4.704 4.285 0.419 RESID 61 (D): C 176.761 176.761 177.226 -0.465 RESID 61 (D): CA 53.729 53.729 57.248 -3.519 RESID 61 (D): CB 41.069 41.069 39.794 1.275 RESID 61 (D): H 8.379 8.379 8.487 -0.108 RESID 62 (G): N 110.874 110.874 105.946 4.928 RESID 62 (G): C 175.194 175.194 175.120 0.074 RESID 62 (G): CA 47.101 47.101 45.620 1.481 RESID 62 (G): H 8.707 8.707 8.351 0.356 RESID 63 (L): N 121.299 121.299 122.403 -1.104 RESID 63 (L): HA 4.177 4.177 4.282 -0.105 RESID 63 (L): C 178.356 178.356 178.030 0.326 RESID 63 (L): CA 56.878 56.878 55.550 1.328 RESID 63 (L): CB 41.238 41.238 40.170 1.068 RESID 63 (L): H 8.045 8.045 8.030 0.015 RESID 64 (A): N 122.741 122.741 122.729 0.012 RESID 64 (A): HA 4.062 4.062 3.995 0.067 RESID 64 (A): C 180.556 180.556 179.078 1.478 RESID 64 (A): CA 54.615 54.615 55.123 -0.508 RESID 64 (A): CB 18.000 18.000 18.110 -0.110 RESID 64 (A): H 7.859 7.859 8.196 -0.337 RESID 65 (L): N 120.287 120.287 113.779 6.508 RESID 65 (L): HA 4.062 4.062 4.410 -0.348 RESID 65 (L): C 178.191 178.191 178.770 -0.579 RESID 65 (L): CA 58.019 58.019 57.045 0.974 RESID 65 (L): CB 41.238 41.238 41.863 -0.625 RESID 65 (L): H 8.022 8.022 7.338 0.684 RESID 66 (L): N 118.738 118.738 120.984 -2.246 RESID 66 (L): HA 3.858 3.858 4.010 -0.152 RESID 66 (L): C 178.631 178.631 179.246 -0.615 RESID 66 (L): CA 58.346 58.346 57.983 0.363 RESID 66 (L): CB 41.238 41.238 40.575 0.663 RESID 66 (L): H 8.101 8.101 7.630 0.471 RESID 67 (K): N 117.842 117.842 115.885 1.957 RESID 67 (K): HA 3.982 3.982 3.983 -0.001 RESID 67 (K): C 179.263 179.263 179.483 -0.220 RESID 67 (K): CA 59.797 59.797 59.167 0.630 RESID 67 (K): CB 32.207 32.207 31.636 0.572 RESID 67 (K): H 8.010 8.010 8.362 -0.352 RESID 68 (Q): N 118.875 118.875 118.659 0.216 RESID 68 (Q): HA 4.056 4.056 4.270 -0.214 RESID 68 (Q): C 179.071 179.071 178.070 1.001 RESID 68 (Q): CA 59.073 59.073 58.421 0.652 RESID 68 (Q): CB 28.611 28.611 28.814 -0.204 RESID 68 (Q): H 7.809 7.809 7.918 -0.109 RESID 69 (I): N 120.377 120.377 121.875 -1.498 RESID 69 (I): HA 3.530 3.530 3.838 -0.308 RESID 69 (I): C 177.421 177.421 178.508 -1.087 RESID 69 (I): CA 65.878 65.878 65.419 0.459 RESID 69 (I): CB 37.584 37.584 37.690 -0.106 RESID 69 (I): H 8.481 8.481 8.517 -0.036 RESID 70 (K): N 117.873 117.873 119.681 -1.808 RESID 70 (K): HA 3.960 3.960 4.184 -0.224 RESID 70 (K): C 178.053 178.053 178.238 -0.185 RESID 70 (K): CA 57.088 57.088 58.927 -1.839 RESID 70 (K): CB 31.212 31.212 32.455 -1.243 RESID 70 (K): H 8.220 8.220 7.773 0.447 RESID 71 (Q): N 116.315 116.315 117.295 -0.980 RESID 71 (Q): HA 3.992 3.992 4.100 -0.108 RESID 71 (Q): C 177.366 177.366 178.222 -0.856 RESID 71 (Q): CA 58.190 58.190 58.587 -0.397 RESID 71 (Q): CB 28.665 28.665 28.952 -0.287 RESID 71 (Q): H 7.601 7.601 7.634 -0.033 RESID 72 (R): N 116.530 116.530 117.549 -1.019 RESID 72 (R): HA 4.030 4.030 4.132 -0.102 RESID 72 (R): C 175.826 175.826 176.862 -1.036 RESID 72 (R): CA 57.222 57.222 57.689 -0.467 RESID 72 (R): CB 31.802 31.802 31.577 0.225 RESID 72 (R): H 7.301 7.301 8.131 -0.830 RESID 73 (H): N 116.755 116.755 116.655 0.100 RESID 73 (H): HA 4.960 4.960 5.015 -0.055 RESID 73 (H): CA 53.218 53.218 53.490 -0.273 RESID 73 (H): CB 30.562 30.562 30.223 0.339 RESID 73 (H): H 8.331 8.331 7.761 0.570 RESID 74 (P): HA 4.499 4.499 4.408 0.091 RESID 74 (P): C 178.466 178.466 177.326 1.140 RESID 74 (P): CA 65.113 65.113 65.139 -0.026 RESID 74 (P): CB 32.095 32.095 32.093 0.002 RESID 75 (M): N 114.814 114.814 113.507 1.307 RESID 75 (M): HA 4.567 4.567 4.564 0.003 RESID 75 (M): C 176.046 176.046 175.586 0.460 RESID 75 (M): CA 54.266 54.266 55.651 -1.385 RESID 75 (M): CB 31.288 31.288 32.180 -0.892 RESID 75 (M): H 8.623 8.623 7.835 0.788 RESID 76 (L): N 125.533 125.533 123.189 2.344 RESID 76 (L): HA 4.305 4.305 4.725 -0.420 RESID 76 (L): CA 53.112 53.112 51.601 1.511 RESID 76 (L): CB 43.685 43.685 43.489 0.196 RESID 76 (L): H 7.337 7.337 7.186 0.151 RESID 77 (P): HA 4.446 4.446 4.546 -0.100 RESID 77 (P): C 174.974 174.974 175.009 -0.035 RESID 77 (P): CA 62.827 62.827 62.461 0.366 RESID 77 (P): CB 31.722 31.722 32.391 -0.669 RESID 78 (V): N 123.779 123.779 120.093 3.686 RESID 78 (V): HA 5.024 5.024 5.054 -0.030 RESID 78 (V): C 175.441 175.441 175.790 -0.349 RESID 78 (V): CA 60.193 60.193 60.974 -0.781 RESID 78 (V): CB 34.294 34.294 36.613 -2.319 RESID 78 (V): H 8.317 8.317 8.341 -0.024 RESID 79 (I): N 128.334 128.334 124.367 3.967 RESID 79 (I): HA 4.481 4.481 4.779 -0.298 RESID 79 (I): C 174.479 174.479 174.919 -0.440 RESID 79 (I): CA 59.522 59.522 59.987 -0.465 RESID 79 (I): CB 39.963 39.963 41.399 -1.436 RESID 79 (I): H 9.292 9.292 8.913 0.379 RESID 80 (I): N 127.023 127.023 123.917 3.106 RESID 80 (I): HA 4.859 4.859 5.032 -0.173 RESID 80 (I): C 175.029 175.029 175.219 -0.190 RESID 80 (I): CA 58.157 58.157 58.910 -0.753 RESID 80 (I): CB 37.944 37.944 40.228 -2.284 RESID 80 (I): H 7.938 7.938 8.747 -0.809 RESID 81 (M): N 127.255 127.255 124.935 2.320 RESID 81 (M): HA 5.521 5.521 5.409 0.112 RESID 81 (M): C 174.534 174.534 175.475 -0.941 RESID 81 (M): CA 53.513 53.513 55.059 -1.546 RESID 81 (M): CB 35.483 35.483 35.455 0.028 RESID 81 (M): H 8.801 8.801 8.342 0.459 RESID 82 (T): N 112.857 112.857 116.392 -3.535 RESID 82 (T): HA 4.914 4.914 4.378 0.536 RESID 82 (T): C 172.581 172.581 173.204 -0.623 RESID 82 (T): CA 59.561 59.561 62.303 -2.742 RESID 82 (T): CB 69.989 69.989 69.799 0.190 RESID 82 (T): H 7.623 7.623 8.397 -0.774 RESID 83 (A): N 129.541 129.541 122.267 7.274 RESID 83 (A): HA 4.708 4.708 3.941 0.767 RESID 83 (A): CA 52.538 52.538 53.468 -0.930 RESID 83 (A): CB 19.147 19.147 18.002 1.145 RESID 83 (A): H 9.149 9.149 7.502 1.647 RESID 84 (H): HA 4.272 4.272 4.183 0.089 RESID 84 (H): CA 59.700 59.700 55.848 3.852 RESID 84 (H): CB 30.018 30.018 28.852 1.167 RESID 85 (S): N 112.633 112.633 118.469 -5.836 RESID 85 (S): HA 4.198 4.198 4.092 0.106 RESID 85 (S): C 174.506 174.506 173.623 0.883 RESID 85 (S): CA 59.823 59.823 60.448 -0.625 RESID 85 (S): CB 62.693 62.693 62.585 0.108 RESID 85 (S): H 8.224 8.224 8.632 -0.408 RESID 86 (D): N 120.886 120.886 124.660 -3.774 RESID 86 (D): HA 4.936 4.936 4.418 0.518 RESID 86 (D): C 175.881 175.881 177.259 -1.378 RESID 86 (D): CA 53.934 53.934 55.096 -1.161 RESID 86 (D): CB 42.003 42.003 40.999 1.004 RESID 86 (D): H 7.608 7.608 8.068 -0.460 RESID 87 (L): N 121.913 121.913 122.234 -0.321 RESID 87 (L): HA 3.919 3.919 3.698 0.221 RESID 87 (L): C 177.586 177.586 177.673 -0.087 RESID 87 (L): CA 57.837 57.837 58.077 -0.239 RESID 87 (L): CB 42.315 42.315 41.672 0.643 RESID 87 (L): H 7.498 7.498 7.658 -0.160 RESID 88 (D): N 117.621 117.621 117.223 0.398 RESID 88 (D): HA 4.272 4.272 4.275 -0.003 RESID 88 (D): C 178.246 178.246 177.583 0.663 RESID 88 (D): CA 56.810 56.810 57.231 -0.421 RESID 88 (D): CB 40.134 40.134 40.572 -0.438 RESID 88 (D): H 8.322 8.322 8.638 -0.316 RESID 89 (A): N 122.874 122.874 120.335 2.539 RESID 89 (A): HA 4.094 4.094 4.335 -0.241 RESID 89 (A): C 179.346 179.346 178.832 0.514 RESID 89 (A): CA 54.153 54.153 54.374 -0.221 RESID 89 (A): CB 18.261 18.261 18.786 -0.525 RESID 89 (A): H 7.838 7.838 7.590 0.248 RESID 90 (A): N 121.673 121.673 121.529 0.144 RESID 90 (A): HA 3.933 3.933 4.352 -0.419 RESID 90 (A): C 178.686 178.686 180.100 -1.414 RESID 90 (A): CA 54.663 54.663 54.073 0.590 RESID 90 (A): CB 18.382 18.382 18.307 0.075 RESID 90 (A): H 7.896 7.896 7.414 0.482 RESID 91 (V): N 117.749 117.749 119.520 -1.771 RESID 91 (V): HA 3.612 3.612 4.010 -0.398 RESID 91 (V): C 178.411 178.411 177.365 1.046 RESID 91 (V): CA 65.181 65.181 66.301 -1.120 RESID 91 (V): CB 31.637 31.637 31.795 -0.158 RESID 91 (V): H 8.098 8.098 8.632 -0.534 RESID 92 (S): N 114.942 114.942 113.940 1.002 RESID 92 (S): HA 4.231 4.231 4.423 -0.192 RESID 92 (S): C 175.826 175.826 175.147 0.679 RESID 92 (S): CA 60.649 60.649 60.129 0.520 RESID 92 (S): CB 63.063 63.063 64.320 -1.256 RESID 92 (S): H 7.825 7.825 8.068 -0.243 RESID 93 (A): N 122.580 122.580 122.962 -0.382 RESID 93 (A): HA 4.057 4.057 4.214 -0.157 RESID 93 (A): C 178.906 178.906 179.805 -0.899 RESID 93 (A): CA 54.317 54.317 54.481 -0.164 RESID 93 (A): CB 18.297 18.297 18.630 -0.333 RESID 93 (A): H 7.861 7.861 7.529 0.332 RESID 94 (Y): N 118.447 118.447 120.600 -2.153 RESID 94 (Y): HA 4.492 4.492 4.303 0.189 RESID 94 (Y): C 177.393 177.393 177.411 -0.018 RESID 94 (Y): CA 59.251 59.251 59.833 -0.582 RESID 94 (Y): CB 38.434 38.434 38.428 0.006 RESID 94 (Y): H 8.150 8.150 7.904 0.246 RESID 95 (Q): N 119.787 119.787 116.202 3.585 RESID 95 (Q): HA 4.043 4.043 4.071 -0.028 RESID 95 (Q): C 176.981 176.981 176.691 0.290 RESID 95 (Q): CA 57.466 57.466 56.976 0.490 RESID 95 (Q): CB 28.089 28.089 27.733 0.356 RESID 95 (Q): H 8.271 8.271 8.088 0.183 RESID 96 (Q): N 117.878 117.878 118.022 -0.144 RESID 96 (Q): HA 4.345 4.345 4.234 0.111 RESID 96 (Q): C 175.854 175.854 176.614 -0.760 RESID 96 (Q): CA 56.171 56.171 56.250 -0.079 RESID 96 (Q): CB 28.475 28.475 28.238 0.237 RESID 96 (Q): H 7.944 7.944 7.708 0.236 RESID 97 (G): N 106.670 106.670 105.714 0.956 RESID 97 (G): C 174.231 174.231 173.207 1.024 RESID 97 (G): CA 45.486 45.486 44.746 0.740 RESID 97 (G): H 7.949 7.949 7.758 0.191 RESID 98 (A): N 122.898 122.898 121.094 1.804 RESID 98 (A): HA 4.375 4.375 4.404 -0.029 RESID 98 (A): C 175.991 175.991 175.671 0.320 RESID 98 (A): CA 52.168 52.168 50.156 2.012 RESID 98 (A): CB 18.969 18.969 20.245 -1.276 RESID 98 (A): H 7.808 7.808 7.183 0.625 RESID 99 (F): N 123.484 123.484 118.497 4.987 RESID 99 (F): HA 4.350 4.350 4.487 -0.137 RESID 99 (F): CA 59.456 59.456 57.397 2.059 RESID 99 (F): CB 40.440 40.440 41.361 -0.921 RESID 99 (F): H 7.704 7.704 8.246 -0.542 RESID 100 (D): HA 4.504 4.504 3.919 0.585 RESID 100 (D): CA 52.482 52.482 54.145 -1.663 RESID 100 (D): CB 44.200 44.200 40.252 3.948 RESID 101 (Y): N 118.148 118.148 121.609 -3.461 RESID 101 (Y): HA 5.448 5.448 4.475 0.973 RESID 101 (Y): C 173.159 173.159 174.404 -1.245 RESID 101 (Y): CA 55.987 55.987 56.979 -0.992 RESID 101 (Y): CB 41.898 41.898 39.005 2.893 RESID 101 (Y): H 9.546 9.546 7.357 2.189 RESID 102 (L): N 124.100 124.100 119.099 5.001 RESID 102 (L): HA 4.720 4.720 5.089 -0.369 RESID 102 (L): CA 50.499 50.499 51.972 -1.473 RESID 102 (L): CB 45.061 45.061 45.699 -0.638 RESID 102 (L): H 8.901 8.901 8.863 0.038 RESID 103 (P): HA 4.893 4.893 4.486 0.407 RESID 103 (P): C 175.524 175.524 175.542 -0.018 RESID 103 (P): CA 61.885 61.885 62.575 -0.690 RESID 103 (P): CB 31.807 31.807 32.372 -0.565 RESID 104 (K): N 118.848 118.848 121.348 -2.500 RESID 104 (K): HA 4.513 4.513 4.911 -0.398 RESID 104 (K): CA 53.218 53.218 53.310 -0.092 RESID 104 (K): CB 34.744 34.744 32.526 2.218 RESID 104 (K): H 8.279 8.279 8.284 -0.005 RESID 105 (P): HA 4.299 4.299 4.365 -0.066 RESID 105 (P): C 175.001 175.001 175.525 -0.524 RESID 105 (P): CA 62.394 62.394 62.623 -0.229 RESID 105 (P): CB 34.095 34.095 32.093 2.002 RESID 106 (F): N 116.607 116.607 115.351 1.256 RESID 106 (F): HA 5.170 5.170 4.758 0.412 RESID 106 (F): C 175.221 175.221 174.281 0.940 RESID 106 (F): CA 53.435 53.435 56.213 -2.778 RESID 106 (F): CB 40.400 40.400 39.905 0.495 RESID 106 (F): H 7.457 7.457 7.396 0.061 RESID 107 (D): N 122.214 122.214 122.219 -0.005 RESID 107 (D): HA 4.832 4.832 5.010 -0.178 RESID 107 (D): C 177.778 177.778 177.320 0.458 RESID 107 (D): CA 53.242 53.242 53.431 -0.189 RESID 107 (D): CB 42.597 42.597 41.238 1.359 RESID 107 (D): H 9.022 9.022 8.555 0.467 RESID 108 (I): N 127.706 127.706 125.472 2.234 RESID 108 (I): HA 3.965 3.965 3.743 0.222 RESID 108 (I): C 176.046 176.046 177.456 -1.410 RESID 108 (I): CA 62.989 62.989 64.746 -1.757 RESID 108 (I): CB 37.754 37.754 38.105 -0.351 RESID 108 (I): H 8.860 8.860 8.705 0.155 RESID 109 (D): N 120.058 120.058 119.239 0.819 RESID 109 (D): HA 4.388 4.388 4.365 0.023 RESID 109 (D): C 179.786 179.786 178.808 0.978 RESID 109 (D): CA 57.494 57.494 57.620 -0.126 RESID 109 (D): CB 40.054 40.054 40.490 -0.436 RESID 109 (D): H 8.079 8.079 8.613 -0.534 RESID 110 (E): N 121.559 121.559 119.307 2.252 RESID 110 (E): HA 4.068 4.068 4.219 -0.151 RESID 110 (E): C 179.043 179.043 178.504 0.539 RESID 110 (E): CA 58.826 58.826 58.502 0.324 RESID 110 (E): CB 29.343 29.343 29.905 -0.562 RESID 110 (E): H 8.012 8.012 7.990 0.022 RESID 111 (A): N 122.267 122.267 123.354 -1.087 RESID 111 (A): HA 3.754 3.754 4.022 -0.268 RESID 111 (A): C 178.493 178.493 179.386 -0.893 RESID 111 (A): CA 55.172 55.172 55.209 -0.037 RESID 111 (A): CB 18.382 18.382 18.274 0.108 RESID 111 (A): H 7.897 7.897 8.151 -0.254 RESID 112 (V): N 116.527 116.527 118.181 -1.654 RESID 112 (V): HA 3.167 3.167 3.489 -0.322 RESID 112 (V): C 177.201 177.201 177.775 -0.574 RESID 112 (V): CA 67.145 67.145 66.617 0.528 RESID 112 (V): CB 31.552 31.552 31.663 -0.111 RESID 112 (V): H 8.018 8.018 8.413 -0.395 RESID 113 (A): N 119.895 119.895 120.923 -1.028 RESID 113 (A): HA 4.138 4.138 4.206 -0.068 RESID 113 (A): CA 54.832 54.832 54.389 0.443 RESID 113 (A): CB 17.872 17.872 18.546 -0.674 RESID 113 (A): H 7.673 7.673 7.438 0.235 RESID 114 (L): N 120.650 120.650 120.761 -0.111 RESID 114 (L): HA 4.083 4.083 4.157 -0.074 RESID 114 (L): C 178.466 178.466 178.402 0.064 RESID 114 (L): CA 58.020 58.020 57.733 0.287 RESID 114 (L): CB 41.833 41.833 42.105 -0.272 RESID 114 (L): H 7.840 7.840 7.641 0.199 RESID 115 (V): N 119.480 119.480 118.455 1.025 RESID 115 (V): HA 3.212 3.212 3.475 -0.263 RESID 115 (V): C 177.448 177.448 177.045 0.403 RESID 115 (V): CA 67.201 67.201 64.980 2.221 RESID 115 (V): CB 30.672 30.672 31.482 -0.810 RESID 115 (V): H 7.824 7.824 7.839 -0.015 RESID 116 (E): N 117.473 117.473 119.854 -2.381 RESID 116 (E): HA 3.789 3.789 3.889 -0.100 RESID 116 (E): C 179.566 179.566 178.947 0.619 RESID 116 (E): CA 59.930 59.930 59.834 0.096 RESID 116 (E): CB 29.096 29.096 29.211 -0.115 RESID 116 (E): H 8.465 8.465 7.593 0.872 RESID 117 (R): N 120.128 120.128 118.137 1.991 RESID 117 (R): HA 4.064 4.064 3.975 0.089 RESID 117 (R): C 178.438 178.438 178.267 0.171 RESID 117 (R): CA 59.278 59.278 59.604 -0.326 RESID 117 (R): CB 30.277 30.277 29.826 0.451 RESID 117 (R): H 8.012 8.012 7.623 0.389 RESID 118 (A): N 122.270 122.270 121.237 1.033 RESID 118 (A): HA 3.456 3.456 3.818 -0.362 RESID 118 (A): C 178.741 178.741 179.089 -0.348 RESID 118 (A): CA 54.578 54.578 54.483 0.095 RESID 118 (A): CB 18.158 18.158 17.931 0.227 RESID 118 (A): H 7.958 7.958 7.345 0.613 RESID 119 (I): N 115.269 115.269 116.824 -1.555 RESID 119 (I): HA 3.728 3.728 3.900 -0.172 RESID 119 (I): C 177.366 177.366 178.248 -0.882 RESID 119 (I): CA 63.669 63.669 64.516 -0.847 RESID 119 (I): CB 37.798 37.798 38.319 -0.521 RESID 119 (I): H 7.753 7.753 7.508 0.245 RESID 120 (S): N 115.135 115.135 115.953 -0.818 RESID 120 (S): HA 4.275 4.275 4.108 0.167 RESID 120 (S): C 175.084 175.084 176.181 -1.097 RESID 120 (S): CA 59.816 59.816 61.084 -1.268 RESID 120 (S): CB 63.380 63.380 62.960 0.420 RESID 120 (S): H 7.816 7.816 8.220 -0.404 RESID 121 (H): N 119.908 119.908 120.250 -0.342 RESID 121 (H): HA 4.422 4.422 4.163 0.259 RESID 121 (H): C 175.029 175.029 176.587 -1.558 RESID 121 (H): CA 57.236 57.236 58.973 -1.737 RESID 121 (H): CB 29.428 29.428 29.949 -0.521 RESID 121 (H): H 7.910 7.910 7.949 -0.039 RESID 122 (Y): N 118.880 118.880 116.351 2.529 RESID 122 (Y): HA 4.426 4.426 4.649 -0.223 RESID 122 (Y): C 175.276 175.276 176.137 -0.861 RESID 122 (Y): CA 58.449 58.449 58.515 -0.066 RESID 122 (Y): CB 38.604 38.604 39.364 -0.760 RESID 122 (Y): H 7.766 7.766 7.563 0.203 RESID 123 (Q): N 121.479 121.479 117.914 3.565 RESID 123 (Q): HA 4.270 4.270 4.507 -0.237 RESID 123 (Q): C 174.534 174.534 175.120 -0.586 RESID 123 (Q): CA 55.512 55.512 54.975 0.537 RESID 123 (Q): CB 29.768 29.768 28.983 0.785 RESID 123 (Q): H 7.878 7.878 7.522 0.356 N HA C CA CB H RESID 3 (R): -3.391 -0.073 0.400 0.234 0.565 0.341 RESID 4 (G): -0.542 ----- -2.144 0.952 ----- 0.227 RESID 5 (I): -1.222 0.666 0.462 -0.861 0.241 1.653 RESID 6 (V): 1.935 -0.095 -1.125 -1.232 1.401 1.103 RESID 7 (W): -1.059 1.199 0.038 -1.331 0.813 -0.273 RESID 8 (V): 1.449 0.413 -0.055 -0.418 0.624 -0.870 RESID 9 (V): 2.404 0.339 -0.633 -1.373 -0.284 0.640 RESID 10 (D): -3.104 -0.796 -0.601 2.127 -0.139 -0.204 RESID 11 (D): 6.878 -0.121 0.732 0.913 0.575 0.400 RESID 12 (D): 3.699 -0.196 0.495 -0.305 -2.288 1.754 RESID 13 (S): 4.854 -0.496 0.343 -0.981 -0.434 -0.035 RESID 14 (S): 1.081 -0.072 0.244 0.298 -0.250 -0.169 RESID 15 (I): 0.537 -0.149 0.129 -1.929 -1.241 -0.625 RESID 16 (R): -3.197 -0.659 -1.062 2.737 0.402 -0.363 RESID 17 (W): -6.143 0.133 ----- -1.347 -0.168 -0.499 RESID 18 (V): -2.024 1.133 1.729 0.140 0.138 0.519 RESID 19 (L): 2.423 0.046 -1.192 0.365 0.291 0.495 RESID 20 (E): 1.028 -0.076 -0.075 1.265 -0.643 0.192 RESID 21 (R): -2.902 -0.018 1.075 0.798 1.035 0.064 RESID 22 (A): 0.558 0.070 0.546 -0.394 1.160 0.400 RESID 23 (L): -0.370 0.056 -0.441 0.416 -2.005 1.422 RESID 24 (A): 1.542 0.606 4.333 0.427 -0.972 -0.176 RESID 25 (G): 1.594 ----- 0.191 1.451 ----- -0.109 RESID 26 (A): -0.959 -0.127 -1.041 0.651 -1.449 -0.088 RESID 27 (G): -1.335 ----- 0.833 0.547 ----- -0.820 RESID 28 (L): 1.986 -0.116 -0.259 0.386 -2.280 0.555 RESID 29 (T): 1.053 0.090 -0.754 -1.527 0.103 0.068 RESID 30 (C): 7.315 0.680 -0.298 -0.403 -0.210 0.537 RESID 31 (T): 1.953 0.058 -0.666 0.595 0.785 0.170 RESID 32 (T): -1.819 0.076 -0.656 -0.832 1.160 0.054 RESID 33 (F): -6.578 -0.220 -1.335 0.448 0.985 0.134 RESID 34 (E): 2.626 -0.076 -0.121 0.271 0.293 0.357 RESID 35 (N): -9.462 -0.189 -0.978 0.051 1.661 -0.676 RESID 36 (G): -3.969 ----- -0.650 0.024 ----- -0.078 RESID 37 (N): 1.752 -0.140 2.088 0.635 -0.829 -0.036 RESID 38 (E): -0.507 0.003 0.917 -0.312 1.187 0.295 RESID 39 (V): 1.406 -0.329 -1.052 -0.070 -0.544 -0.276 RESID 40 (L): -2.652 -0.076 1.278 -0.142 -0.148 0.382 RESID 41 (A): -0.045 -0.013 1.136 0.175 -0.097 -0.023 RESID 42 (A): 0.626 0.039 -0.005 0.512 1.295 0.400 RESID 43 (L): 0.486 1.228 -0.989 -2.001 1.557 0.261 RESID 44 (A): 0.699 0.024 -0.137 0.418 0.079 -0.425 RESID 45 (S): -6.726 0.340 -2.850 -1.956 1.332 -0.268 RESID 46 (K): 5.820 -0.021 -3.115 -0.889 1.786 0.311 RESID 47 (T): -3.223 0.294 ----- -4.329 2.494 -0.022 RESID 48 (P): ----- -0.056 -2.217 -1.306 -1.169 ----- RESID 49 (D): -2.733 -0.327 0.391 2.073 -0.469 0.538 RESID 50 (V): -3.906 -0.346 -1.353 -0.684 0.316 0.013 RESID 51 (L): 1.847 -0.086 -1.693 -0.066 -0.005 -0.297 RESID 52 (L): 5.308 0.533 -0.405 0.225 2.238 0.034 RESID 53 (S): -1.743 0.896 0.839 -1.512 1.814 0.656 RESID 54 (D): 4.223 0.424 1.406 1.305 -0.806 -0.108 RESID 55 (I): 3.886 -0.199 0.833 0.716 -0.678 0.637 RESID 56 (R): 2.459 -0.048 0.994 -0.458 -0.136 0.183 RESID 57 (M): 1.053 -0.148 ----- 0.071 1.110 0.358 RESID 58 (P): ----- -0.021 0.586 -1.782 -0.009 ----- RESID 59 (G): 4.569 ----- -1.710 0.528 ----- 0.520 RESID 60 (M): 0.276 0.247 -2.619 -1.256 1.639 -0.026 RESID 61 (D): 6.241 0.419 -0.465 -3.519 1.275 -0.108 RESID 62 (G): 4.928 ----- 0.074 1.481 ----- 0.356 RESID 63 (L): -1.104 -0.105 0.326 1.328 1.068 0.015 RESID 64 (A): 0.012 0.067 1.478 -0.508 -0.110 -0.337 RESID 65 (L): 6.508 -0.348 -0.579 0.974 -0.625 0.684 RESID 66 (L): -2.246 -0.152 -0.615 0.363 0.663 0.471 RESID 67 (K): 1.957 -0.001 -0.220 0.630 0.572 -0.352 RESID 68 (Q): 0.216 -0.214 1.001 0.652 -0.204 -0.109 RESID 69 (I): -1.498 -0.308 -1.087 0.459 -0.106 -0.036 RESID 70 (K): -1.808 -0.224 -0.185 -1.839 -1.243 0.447 RESID 71 (Q): -0.980 -0.108 -0.856 -0.397 -0.287 -0.033 RESID 72 (R): -1.019 -0.102 -1.036 -0.467 0.225 -0.830 RESID 73 (H): 0.100 -0.055 ----- -0.273 0.339 0.570 RESID 74 (P): ----- 0.091 1.140 -0.026 0.002 ----- RESID 75 (M): 1.307 0.003 0.460 -1.385 -0.892 0.788 RESID 76 (L): 2.344 -0.420 ----- 1.511 0.196 0.151 RESID 77 (P): ----- -0.100 -0.035 0.366 -0.669 ----- RESID 78 (V): 3.686 -0.030 -0.349 -0.781 -2.319 -0.024 RESID 79 (I): 3.967 -0.298 -0.440 -0.465 -1.436 0.379 RESID 80 (I): 3.106 -0.173 -0.190 -0.753 -2.284 -0.809 RESID 81 (M): 2.320 0.112 -0.941 -1.546 0.028 0.459 RESID 82 (T): -3.535 0.536 -0.623 -2.742 0.190 -0.774 RESID 83 (A): 7.274 0.767 ----- -0.930 1.145 1.647 RESID 84 (H): ----- 0.089 ----- 3.852 1.167 ----- RESID 85 (S): -5.836 0.106 0.883 -0.625 0.108 -0.408 RESID 86 (D): -3.774 0.518 -1.378 -1.161 1.004 -0.460 RESID 87 (L): -0.321 0.221 -0.087 -0.239 0.643 -0.160 RESID 88 (D): 0.398 -0.003 0.663 -0.421 -0.438 -0.316 RESID 89 (A): 2.539 -0.241 0.514 -0.221 -0.525 0.248 RESID 90 (A): 0.144 -0.419 -1.414 0.590 0.075 0.482 RESID 91 (V): -1.771 -0.398 1.046 -1.120 -0.158 -0.534 RESID 92 (S): 1.002 -0.192 0.679 0.520 -1.256 -0.243 RESID 93 (A): -0.382 -0.157 -0.899 -0.164 -0.333 0.332 RESID 94 (Y): -2.153 0.189 -0.018 -0.582 0.006 0.246 RESID 95 (Q): 3.585 -0.028 0.290 0.490 0.356 0.183 RESID 96 (Q): -0.144 0.111 -0.760 -0.079 0.237 0.236 RESID 97 (G): 0.956 ----- 1.024 0.740 ----- 0.191 RESID 98 (A): 1.804 -0.029 0.320 2.012 -1.276 0.625 RESID 99 (F): 4.987 -0.137 ----- 2.059 -0.921 -0.542 RESID 100 (D): ----- 0.585 ----- -1.663 3.948 ----- RESID 101 (Y): -3.461 0.973 -1.245 -0.992 2.893 2.189 RESID 102 (L): 5.001 -0.369 ----- -1.473 -0.638 0.038 RESID 103 (P): ----- 0.407 -0.018 -0.690 -0.565 ----- RESID 104 (K): -2.500 -0.398 ----- -0.092 2.218 -0.005 RESID 105 (P): ----- -0.066 -0.524 -0.229 2.002 ----- RESID 106 (F): 1.256 0.412 0.940 -2.778 0.495 0.061 RESID 107 (D): -0.005 -0.178 0.458 -0.189 1.359 0.467 RESID 108 (I): 2.234 0.222 -1.410 -1.757 -0.351 0.155 RESID 109 (D): 0.819 0.023 0.978 -0.126 -0.436 -0.534 RESID 110 (E): 2.252 -0.151 0.539 0.324 -0.562 0.022 RESID 111 (A): -1.087 -0.268 -0.893 -0.037 0.108 -0.254 RESID 112 (V): -1.654 -0.322 -0.574 0.528 -0.111 -0.395 RESID 113 (A): -1.028 -0.068 ----- 0.443 -0.674 0.235 RESID 114 (L): -0.111 -0.074 0.064 0.287 -0.272 0.199 RESID 115 (V): 1.025 -0.263 0.403 2.221 -0.810 -0.015 RESID 116 (E): -2.381 -0.100 0.619 0.096 -0.115 0.872 RESID 117 (R): 1.991 0.089 0.171 -0.326 0.451 0.389 RESID 118 (A): 1.033 -0.362 -0.348 0.095 0.227 0.613 RESID 119 (I): -1.555 -0.172 -0.882 -0.847 -0.521 0.245 RESID 120 (S): -0.818 0.167 -1.097 -1.268 0.420 -0.404 RESID 121 (H): -0.342 0.259 -1.558 -1.737 -0.521 -0.039 RESID 122 (Y): 2.529 -0.223 -0.861 -0.066 -0.760 0.203 RESID 123 (Q): 3.565 -0.237 -0.586 0.537 0.785 0.356 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 113 Average Difference: -0.436 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 129 Average Difference: -0.027 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 109 Average Difference: 0.168 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 122 Average Difference: 0.172 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 115 Average Difference: -0.136 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 113 Average Difference: -0.142 +/- 0.527 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 3.849 0.584 RESID 2 (Q): CA 55.564 55.564 56.432 -0.868 RESID 2 (Q): CB 29.600 29.600 26.790 2.811 RESID 3 (R): N 121.252 121.252 117.102 4.150 RESID 3 (R): HA 4.365 4.365 4.080 0.285 RESID 3 (R): C 175.634 175.634 175.907 -0.273 RESID 3 (R): CA 55.991 55.991 56.965 -0.974 RESID 3 (R): CB 31.297 31.297 30.101 1.196 RESID 3 (R): H 8.429 8.429 8.165 0.264 RESID 4 (G): N 107.663 107.663 107.736 -0.073 RESID 4 (G): C 171.041 171.041 173.235 -2.194 RESID 4 (G): CA 45.316 45.316 44.510 0.806 RESID 4 (G): H 7.963 7.963 7.639 0.324 RESID 5 (I): N 122.603 122.603 124.357 -1.754 RESID 5 (I): HA 4.699 4.699 4.021 0.678 RESID 5 (I): C 175.359 175.359 174.782 0.577 RESID 5 (I): CA 60.610 60.610 61.426 -0.816 RESID 5 (I): CB 39.576 39.576 39.308 0.268 RESID 5 (I): H 9.610 9.610 8.276 1.334 RESID 6 (V): N 127.905 127.905 125.334 2.571 RESID 6 (V): HA 4.812 4.812 4.860 -0.048 RESID 6 (V): C 174.204 174.204 175.288 -1.084 RESID 6 (V): CA 59.559 59.559 60.439 -0.880 RESID 6 (V): CB 34.526 34.526 33.346 1.180 RESID 6 (V): H 9.090 9.090 7.933 1.157 RESID 7 (W): N 127.467 127.467 127.626 -0.159 RESID 7 (W): HA 6.454 6.454 5.355 1.099 RESID 7 (W): C 175.056 175.056 175.056 0.000 RESID 7 (W): CA 52.878 52.878 54.248 -1.370 RESID 7 (W): CB 33.134 33.134 33.054 0.080 RESID 7 (W): H 8.497 8.497 8.802 -0.305 RESID 8 (V): N 122.068 122.068 118.812 3.256 RESID 8 (V): HA 5.086 5.086 4.621 0.465 RESID 8 (V): C 173.874 173.874 174.293 -0.419 RESID 8 (V): CA 60.486 60.486 60.963 -0.477 RESID 8 (V): CB 35.715 35.715 36.213 -0.498 RESID 8 (V): H 8.583 8.583 9.448 -0.865 RESID 9 (V): N 127.733 127.733 125.665 2.068 RESID 9 (V): HA 4.961 4.961 4.612 0.348 RESID 9 (V): C 173.131 173.131 173.959 -0.828 RESID 9 (V): CA 59.675 59.675 59.986 -0.311 RESID 9 (V): CB 32.911 32.911 32.106 0.805 RESID 9 (V): H 9.107 9.107 8.386 0.721 RESID 10 (D): N 124.306 124.306 123.453 0.853 RESID 10 (D): HA 4.569 4.569 4.811 -0.242 RESID 10 (D): C 175.029 175.029 174.591 0.438 RESID 10 (D): CA 54.747 54.747 52.538 2.209 RESID 10 (D): CB 44.109 44.109 43.705 0.405 RESID 10 (D): H 7.775 7.775 7.860 -0.085 RESID 11 (D): N 126.714 126.714 118.226 8.488 RESID 11 (D): HA 4.535 4.535 4.995 -0.460 RESID 11 (D): C 175.689 175.689 174.711 0.978 RESID 11 (D): CA 55.718 55.718 53.057 2.661 RESID 11 (D): CB 42.074 42.074 41.742 0.333 RESID 11 (D): H 9.033 9.033 8.614 0.419 RESID 12 (D): N 121.877 121.877 119.457 2.420 RESID 12 (D): HA 4.646 4.646 4.969 -0.323 RESID 12 (D): C 177.036 177.036 176.524 0.512 RESID 12 (D): CA 53.303 53.303 52.940 0.363 RESID 12 (D): CB 41.164 41.164 44.343 -3.179 RESID 12 (D): H 9.570 9.570 7.762 1.808 RESID 13 (S): N 123.799 123.799 118.648 5.151 RESID 13 (S): HA 3.761 3.761 4.327 -0.566 RESID 13 (S): C 176.156 176.156 176.197 -0.041 RESID 13 (S): CA 61.186 61.186 62.408 -1.222 RESID 13 (S): CB 62.749 62.749 63.459 -0.710 RESID 13 (S): H 8.850 8.850 8.732 0.118 RESID 14 (S): N 119.123 119.123 116.960 2.163 RESID 14 (S): HA 4.361 4.361 4.490 -0.129 RESID 14 (S): C 176.404 176.404 176.891 -0.487 RESID 14 (S): CA 61.730 61.730 60.914 0.816 RESID 14 (S): CB 62.548 62.548 62.952 -0.404 RESID 14 (S): H 8.531 8.531 8.382 0.149 RESID 15 (I): N 123.637 123.637 122.429 1.208 RESID 15 (I): HA 3.945 3.945 4.019 -0.074 RESID 15 (I): C 177.861 177.861 177.616 0.245 RESID 15 (I): CA 61.200 61.200 62.900 -1.700 RESID 15 (I): CB 35.886 35.886 37.124 -1.238 RESID 15 (I): H 7.206 7.206 8.115 -0.909 RESID 16 (R): N 116.694 116.694 120.154 -3.460 RESID 16 (R): HA 3.723 3.723 4.251 -0.528 RESID 16 (R): C 177.448 177.448 178.348 -0.900 RESID 16 (R): CA 61.573 61.573 58.931 2.642 RESID 16 (R): CB 30.447 30.447 29.660 0.787 RESID 16 (R): H 7.562 7.562 7.681 -0.119 RESID 17 (W): N 116.848 116.848 123.072 -6.224 RESID 17 (W): HA 4.471 4.471 4.368 0.103 RESID 17 (W): CA 60.440 60.440 61.127 -0.687 RESID 17 (W): CB 29.292 29.292 29.628 -0.337 RESID 17 (W): H 8.005 8.005 8.521 -0.516 RESID 18 (V): N 116.964 116.964 115.641 1.323 RESID 18 (V): HA 3.675 3.675 2.715 0.960 RESID 18 (V): C 179.181 179.181 177.794 1.387 RESID 18 (V): CA 65.708 65.708 65.410 0.298 RESID 18 (V): CB 31.637 31.637 31.095 0.542 RESID 18 (V): H 8.110 8.110 7.540 0.570 RESID 19 (L): N 120.186 120.186 117.648 2.538 RESID 19 (L): HA 4.075 4.075 4.148 -0.073 RESID 19 (L): C 177.778 177.778 178.977 -1.199 RESID 19 (L): CA 57.822 57.822 56.862 0.960 RESID 19 (L): CB 41.781 41.781 41.559 0.222 RESID 19 (L): H 8.073 8.073 7.631 0.442 RESID 20 (E): N 120.193 120.193 120.173 0.020 RESID 20 (E): HA 3.941 3.941 4.010 -0.069 RESID 20 (E): C 178.603 178.603 178.477 0.126 RESID 20 (E): CA 60.610 60.610 59.322 1.288 RESID 20 (E): CB 29.088 29.088 29.866 -0.778 RESID 20 (E): H 8.387 8.387 7.997 0.390 RESID 21 (R): N 116.076 116.076 118.266 -2.190 RESID 21 (R): HA 3.893 3.893 3.940 -0.047 RESID 21 (R): C 179.676 179.676 178.379 1.297 RESID 21 (R): CA 58.449 58.449 58.941 -0.492 RESID 21 (R): CB 29.853 29.853 29.298 0.555 RESID 21 (R): H 7.602 7.602 8.410 -0.808 RESID 22 (A): N 122.405 122.405 122.257 0.148 RESID 22 (A): HA 4.097 4.097 4.096 0.001 RESID 22 (A): C 180.501 180.501 178.870 1.631 RESID 22 (A): CA 54.578 54.578 54.344 0.234 RESID 22 (A): CB 19.232 19.232 18.335 0.897 RESID 22 (A): H 7.992 7.992 7.617 0.375 RESID 23 (L): N 118.026 118.026 118.334 -0.308 RESID 23 (L): HA 4.001 4.001 4.238 -0.237 RESID 23 (L): C 178.878 178.878 179.132 -0.254 RESID 23 (L): CA 57.721 57.721 56.649 1.072 RESID 23 (L): CB 39.655 39.655 42.200 -2.545 RESID 23 (L): H 8.825 8.825 7.579 1.246 RESID 24 (A): N 122.159 122.159 122.475 -0.316 RESID 24 (A): HA 4.633 4.633 3.982 0.651 RESID 24 (A): C 183.141 183.141 179.445 3.696 RESID 24 (A): CA 54.747 54.747 54.885 -0.137 RESID 24 (A): CB 17.702 17.702 18.424 -0.722 RESID 24 (A): H 8.125 8.125 8.188 -0.063 RESID 25 (G): N 106.891 106.891 103.826 3.065 RESID 25 (G): C 174.286 174.286 174.574 -0.288 RESID 25 (G): CA 46.421 46.421 45.149 1.272 RESID 25 (G): H 7.870 7.870 7.808 0.062 RESID 26 (A): N 121.819 121.819 122.962 -1.143 RESID 26 (A): HA 4.499 4.499 4.511 -0.012 RESID 26 (A): C 176.953 176.953 177.676 -0.723 RESID 26 (A): CA 51.519 51.519 51.867 -0.347 RESID 26 (A): CB 18.722 18.722 19.906 -1.184 RESID 26 (A): H 7.285 7.285 7.639 -0.354 RESID 27 (G): N 106.197 106.197 107.218 -1.021 RESID 27 (G): C 173.956 173.956 173.818 0.138 RESID 27 (G): CA 45.316 45.316 45.024 0.292 RESID 27 (G): H 7.824 7.824 8.030 -0.206 RESID 28 (L): N 120.291 120.291 118.443 1.848 RESID 28 (L): HA 4.575 4.575 4.693 -0.118 RESID 28 (L): C 175.881 175.881 176.186 -0.305 RESID 28 (L): CA 53.643 53.643 52.854 0.789 RESID 28 (L): CB 42.485 42.485 44.203 -1.718 RESID 28 (L): H 7.678 7.678 7.618 0.060 RESID 29 (T): N 118.040 118.040 116.626 1.414 RESID 29 (T): HA 4.335 4.335 4.156 0.179 RESID 29 (T): C 173.186 173.186 174.063 -0.877 RESID 29 (T): CA 62.479 62.479 64.017 -1.538 RESID 29 (T): CB 69.465 69.465 69.374 0.091 RESID 29 (T): H 8.527 8.527 8.403 0.124 RESID 30 (C): N 128.387 128.387 120.753 7.634 RESID 30 (C): HA 5.943 5.943 5.229 0.714 RESID 30 (C): C 173.846 173.846 174.108 -0.262 RESID 30 (C): CA 56.362 56.362 56.566 -0.205 RESID 30 (C): CB 29.480 29.480 30.605 -1.125 RESID 30 (C): H 8.968 8.968 8.337 0.631 RESID 31 (T): N 126.481 126.481 123.958 2.523 RESID 31 (T): HA 4.433 4.433 4.366 0.067 RESID 31 (T): C 172.609 172.609 173.276 -0.667 RESID 31 (T): CA 61.951 61.951 61.361 0.590 RESID 31 (T): CB 70.567 70.567 69.888 0.679 RESID 31 (T): H 8.614 8.614 8.444 0.170 RESID 32 (T): N 116.418 116.418 117.961 -1.543 RESID 32 (T): HA 5.330 5.330 4.766 0.564 RESID 32 (T): C 172.306 172.306 172.865 -0.559 RESID 32 (T): CA 59.173 59.173 60.384 -1.211 RESID 32 (T): CB 70.917 70.917 69.661 1.256 RESID 32 (T): H 8.299 8.299 8.089 0.210 RESID 33 (F): N 118.067 118.067 122.804 -4.737 RESID 33 (F): HA 4.643 4.643 4.616 0.027 RESID 33 (F): C 174.341 174.341 174.292 0.049 RESID 33 (F): CA 56.532 56.532 56.500 0.032 RESID 33 (F): CB 43.309 43.309 42.292 1.017 RESID 33 (F): H 8.890 8.890 8.491 0.399 RESID 34 (E): N 118.499 118.499 116.051 2.448 RESID 34 (E): HA 4.354 4.354 4.804 -0.450 RESID 34 (E): C 175.414 175.414 174.803 0.611 RESID 34 (E): CA 56.692 56.692 56.121 0.571 RESID 34 (E): CB 31.467 31.467 30.297 1.170 RESID 34 (E): H 9.023 9.023 8.631 0.392 RESID 35 (N): N 109.907 109.907 117.849 -7.942 RESID 35 (N): HA 4.781 4.781 4.715 0.066 RESID 35 (N): C 175.139 175.139 175.136 0.003 RESID 35 (N): CA 52.146 52.146 54.348 -2.202 RESID 35 (N): CB 41.323 41.323 39.043 2.280 RESID 35 (N): H 7.401 7.401 8.197 -0.796 RESID 36 (G): N 106.739 106.739 108.221 -1.482 RESID 36 (G): C 174.616 174.616 174.965 -0.349 RESID 36 (G): CA 47.016 47.016 45.676 1.340 RESID 36 (G): H 8.877 8.877 8.480 0.397 RESID 37 (N): N 120.462 120.462 119.634 0.828 RESID 37 (N): HA 4.362 4.362 4.351 0.011 RESID 37 (N): C 178.686 178.686 176.828 1.858 RESID 37 (N): CA 56.532 56.532 55.593 0.939 RESID 37 (N): CB 37.584 37.584 38.193 -0.609 RESID 37 (N): H 8.366 8.366 8.359 0.007 RESID 38 (E): N 119.360 119.360 117.233 2.127 RESID 38 (E): HA 4.070 4.070 4.170 -0.100 RESID 38 (E): C 179.263 179.263 177.227 2.036 RESID 38 (E): CA 58.632 58.632 57.811 0.821 RESID 38 (E): CB 30.532 30.532 29.374 1.158 RESID 38 (E): H 7.990 7.990 8.626 -0.636 RESID 39 (V): N 119.259 119.259 118.826 0.433 RESID 39 (V): HA 2.768 2.768 3.199 -0.431 RESID 39 (V): C 176.431 176.431 177.519 -1.088 RESID 39 (V): CA 64.943 64.943 64.762 0.181 RESID 39 (V): CB 31.075 31.075 31.947 -0.872 RESID 39 (V): H 6.883 6.883 7.729 -0.846 RESID 40 (L): N 119.627 119.627 121.243 -1.616 RESID 40 (L): HA 3.927 3.927 4.013 -0.086 RESID 40 (L): C 179.538 179.538 177.982 1.556 RESID 40 (L): CA 57.940 57.940 58.137 -0.197 RESID 40 (L): CB 41.068 41.068 41.341 -0.273 RESID 40 (L): H 7.692 7.692 7.775 -0.083 RESID 41 (A): N 120.051 120.051 119.714 0.337 RESID 41 (A): HA 4.140 4.140 4.136 0.004 RESID 41 (A): C 180.528 180.528 179.218 1.310 RESID 41 (A): CA 54.650 54.650 54.468 0.182 RESID 41 (A): CB 17.866 17.866 17.988 -0.121 RESID 41 (A): H 7.553 7.553 7.840 -0.287 RESID 42 (A): N 122.731 122.731 122.071 0.660 RESID 42 (A): HA 4.199 4.199 4.174 0.025 RESID 42 (A): C 180.198 180.198 180.438 -0.240 RESID 42 (A): CA 55.032 55.032 54.546 0.486 RESID 42 (A): CB 19.399 19.399 18.309 1.090 RESID 42 (A): H 7.604 7.604 7.189 0.415 RESID 43 (L): N 119.131 119.131 118.444 0.687 RESID 43 (L): HA 5.206 5.206 3.983 1.223 RESID 43 (L): C 177.421 177.421 178.873 -1.452 RESID 43 (L): CA 55.545 55.545 57.497 -1.952 RESID 43 (L): CB 42.604 42.604 41.062 1.542 RESID 43 (L): H 8.288 8.288 8.102 0.186 RESID 44 (A): N 119.065 119.065 119.299 -0.234 RESID 44 (A): HA 4.229 4.229 4.213 0.016 RESID 44 (A): C 178.686 178.686 178.635 0.051 RESID 44 (A): CA 54.238 54.238 53.752 0.486 RESID 44 (A): CB 18.516 18.516 18.496 0.020 RESID 44 (A): H 7.302 7.302 7.787 -0.485 RESID 45 (S): N 108.656 108.656 115.729 -7.073 RESID 45 (S): HA 4.742 4.742 4.393 0.349 RESID 45 (S): C 173.296 173.296 176.341 -3.045 RESID 45 (S): CA 58.656 58.656 60.801 -2.146 RESID 45 (S): CB 65.407 65.407 63.733 1.674 RESID 45 (S): H 7.728 7.728 8.168 -0.440 RESID 46 (K): N 123.016 123.016 116.970 6.046 RESID 46 (K): HA 4.586 4.586 4.624 -0.038 RESID 46 (K): C 172.719 172.719 175.396 -2.677 RESID 46 (K): CA 55.512 55.512 56.445 -0.933 RESID 46 (K): CB 36.225 36.225 34.180 2.045 RESID 46 (K): H 8.101 8.101 7.913 0.188 RESID 47 (T): N 111.780 111.780 113.444 -1.664 RESID 47 (T): HA 4.282 4.282 3.899 0.383 RESID 47 (T): CA 57.806 57.806 61.992 -4.186 RESID 47 (T): CB 70.594 70.594 67.464 3.130 RESID 47 (T): H 7.677 7.677 7.793 -0.116 RESID 48 (P): HA 3.905 3.905 3.908 -0.003 RESID 48 (P): C 172.966 172.966 175.498 -2.532 RESID 48 (P): CA 60.865 60.865 62.024 -1.159 RESID 48 (P): CB 30.277 30.277 31.590 -1.313 RESID 49 (D): N 115.035 115.035 118.102 -3.067 RESID 49 (D): HA 4.444 4.444 4.589 -0.145 RESID 49 (D): C 175.634 175.634 175.618 0.016 RESID 49 (D): CA 56.447 56.447 53.938 2.509 RESID 49 (D): CB 42.512 42.512 43.096 -0.584 RESID 49 (D): H 8.502 8.502 7.946 0.556 RESID 50 (V): N 112.082 112.082 115.162 -3.080 RESID 50 (V): HA 4.280 4.280 4.492 -0.212 RESID 50 (V): C 171.454 171.454 172.767 -1.313 RESID 50 (V): CA 60.562 60.562 61.478 -0.916 RESID 50 (V): CB 34.636 34.636 34.583 0.053 RESID 50 (V): H 7.173 7.173 7.116 0.057 RESID 51 (L): N 128.247 128.247 125.321 2.926 RESID 51 (L): HA 5.319 5.319 5.400 -0.081 RESID 51 (L): C 173.104 173.104 174.762 -1.658 RESID 51 (L): CA 53.218 53.218 53.397 -0.179 RESID 51 (L): CB 46.506 46.506 46.885 -0.379 RESID 51 (L): H 8.059 8.059 8.246 -0.187 RESID 52 (L): N 128.407 128.407 123.285 5.122 RESID 52 (L): HA 5.501 5.501 5.080 0.421 RESID 52 (L): C 175.414 175.414 175.902 -0.488 RESID 52 (L): CA 54.323 54.323 54.306 0.017 RESID 52 (L): CB 44.521 44.521 43.136 1.385 RESID 52 (L): H 9.242 9.242 8.636 0.606 RESID 53 (S): N 114.946 114.946 118.639 -3.693 RESID 53 (S): HA 5.595 5.595 4.599 0.996 RESID 53 (S): C 174.644 174.644 174.532 0.112 RESID 53 (S): CA 55.954 55.954 57.490 -1.536 RESID 53 (S): CB 66.473 66.473 65.261 1.212 RESID 53 (S): H 8.695 8.695 7.827 0.868 RESID 54 (D): N 128.341 128.341 126.130 2.211 RESID 54 (D): HA 5.325 5.325 4.642 0.683 RESID 54 (D): C 176.816 176.816 176.296 0.520 RESID 54 (D): CA 54.493 54.493 54.118 0.375 RESID 54 (D): CB 42.328 42.328 41.339 0.989 RESID 54 (D): H 7.886 7.886 8.894 -1.008 RESID 55 (I): N 121.229 121.229 117.085 4.144 RESID 55 (I): HA 4.185 4.185 3.707 0.478 RESID 55 (I): C 175.084 175.084 174.480 0.604 RESID 55 (I): CA 61.542 61.542 62.239 -0.697 RESID 55 (I): CB 39.029 39.029 35.947 3.082 RESID 55 (I): H 8.722 8.722 8.004 0.718 RESID 56 (R): N 124.188 124.188 124.255 -0.067 RESID 56 (R): HA 4.505 4.505 4.516 -0.011 RESID 56 (R): C 175.661 175.661 175.045 0.616 RESID 56 (R): CA 55.441 55.441 56.007 -0.565 RESID 56 (R): CB 30.362 30.362 31.405 -1.043 RESID 56 (R): H 8.499 8.499 8.654 -0.155 RESID 57 (M): N 122.581 122.581 119.512 3.069 RESID 57 (M): HA 4.821 4.821 4.976 -0.155 RESID 57 (M): CA 53.132 53.132 52.559 0.573 RESID 57 (M): CB 33.445 33.445 32.464 0.981 RESID 57 (M): H 7.956 7.956 7.950 0.006 RESID 58 (P): HA 4.393 4.393 4.294 0.099 RESID 58 (P): C 177.806 177.806 177.786 0.020 RESID 58 (P): CA 63.499 63.499 64.777 -1.278 RESID 58 (P): CB 31.807 31.807 31.549 0.258 RESID 59 (G): N 111.082 111.082 108.486 2.596 RESID 59 (G): C 173.626 173.626 174.363 -0.737 RESID 59 (G): CA 45.590 45.590 45.421 0.169 RESID 59 (G): H 8.653 8.653 8.394 0.259 RESID 60 (M): N 120.052 120.052 119.462 0.590 RESID 60 (M): HA 4.525 4.525 4.543 -0.018 RESID 60 (M): C 173.956 173.956 175.145 -1.189 RESID 60 (M): CA 55.047 55.047 55.627 -0.580 RESID 60 (M): CB 34.506 34.506 34.207 0.299 RESID 60 (M): H 7.968 7.968 7.657 0.311 RESID 61 (D): N 121.306 121.306 120.318 0.988 RESID 61 (D): HA 4.704 4.704 4.689 0.015 RESID 61 (D): C 176.761 176.761 177.695 -0.934 RESID 61 (D): CA 53.729 53.729 53.812 -0.083 RESID 61 (D): CB 41.069 41.069 41.203 -0.134 RESID 61 (D): H 8.379 8.379 8.612 -0.233 RESID 62 (G): N 110.874 110.874 108.654 2.220 RESID 62 (G): C 175.194 175.194 175.702 -0.508 RESID 62 (G): CA 47.101 47.101 46.760 0.341 RESID 62 (G): H 8.707 8.707 8.169 0.538 RESID 63 (L): N 121.299 121.299 120.519 0.780 RESID 63 (L): HA 4.177 4.177 4.334 -0.157 RESID 63 (L): C 178.356 178.356 178.096 0.260 RESID 63 (L): CA 56.878 56.878 56.175 0.703 RESID 63 (L): CB 41.238 41.238 40.800 0.438 RESID 63 (L): H 8.045 8.045 7.655 0.390 RESID 64 (A): N 122.741 122.741 123.865 -1.124 RESID 64 (A): HA 4.062 4.062 4.005 0.057 RESID 64 (A): C 180.556 180.556 178.682 1.874 RESID 64 (A): CA 54.615 54.615 55.081 -0.466 RESID 64 (A): CB 18.000 18.000 17.835 0.165 RESID 64 (A): H 7.859 7.859 8.254 -0.395 RESID 65 (L): N 120.287 120.287 114.173 6.114 RESID 65 (L): HA 4.062 4.062 4.405 -0.343 RESID 65 (L): C 178.191 178.191 178.930 -0.739 RESID 65 (L): CA 58.019 58.019 56.381 1.638 RESID 65 (L): CB 41.238 41.238 42.017 -0.779 RESID 65 (L): H 8.022 8.022 7.843 0.179 RESID 66 (L): N 118.738 118.738 120.844 -2.106 RESID 66 (L): HA 3.858 3.858 4.093 -0.235 RESID 66 (L): C 178.631 178.631 178.339 0.292 RESID 66 (L): CA 58.346 58.346 57.263 1.083 RESID 66 (L): CB 41.238 41.238 41.889 -0.651 RESID 66 (L): H 8.101 8.101 7.566 0.535 RESID 67 (K): N 117.842 117.842 117.947 -0.105 RESID 67 (K): HA 3.982 3.982 4.104 -0.122 RESID 67 (K): C 179.263 179.263 178.189 1.074 RESID 67 (K): CA 59.797 59.797 58.640 1.157 RESID 67 (K): CB 32.207 32.207 31.960 0.247 RESID 67 (K): H 8.010 8.010 8.414 -0.404 RESID 68 (Q): N 118.875 118.875 117.250 1.625 RESID 68 (Q): HA 4.056 4.056 4.296 -0.240 RESID 68 (Q): C 179.071 179.071 177.488 1.583 RESID 68 (Q): CA 59.073 59.073 58.098 0.975 RESID 68 (Q): CB 28.611 28.611 29.132 -0.521 RESID 68 (Q): H 7.809 7.809 7.554 0.255 RESID 69 (I): N 120.377 120.377 121.222 -0.845 RESID 69 (I): HA 3.530 3.530 3.936 -0.406 RESID 69 (I): C 177.421 177.421 177.738 -0.317 RESID 69 (I): CA 65.878 65.878 64.707 1.171 RESID 69 (I): CB 37.584 37.584 37.857 -0.273 RESID 69 (I): H 8.481 8.481 7.518 0.963 RESID 70 (K): N 117.873 117.873 116.713 1.160 RESID 70 (K): HA 3.960 3.960 4.178 -0.218 RESID 70 (K): C 178.053 178.053 177.605 0.448 RESID 70 (K): CA 57.088 57.088 58.004 -0.916 RESID 70 (K): CB 31.212 31.212 31.866 -0.654 RESID 70 (K): H 8.220 8.220 8.056 0.164 RESID 71 (Q): N 116.315 116.315 118.112 -1.797 RESID 71 (Q): HA 3.992 3.992 4.217 -0.225 RESID 71 (Q): C 177.366 177.366 177.958 -0.592 RESID 71 (Q): CA 58.190 58.190 57.732 0.458 RESID 71 (Q): CB 28.665 28.665 29.459 -0.793 RESID 71 (Q): H 7.601 7.601 7.747 -0.146 RESID 72 (R): N 116.530 116.530 117.043 -0.513 RESID 72 (R): HA 4.030 4.030 4.098 -0.068 RESID 72 (R): C 175.826 175.826 176.553 -0.727 RESID 72 (R): CA 57.222 57.222 57.498 -0.277 RESID 72 (R): CB 31.802 31.802 31.531 0.271 RESID 72 (R): H 7.301 7.301 8.165 -0.864 RESID 73 (H): N 116.755 116.755 115.878 0.877 RESID 73 (H): HA 4.960 4.960 5.086 -0.126 RESID 73 (H): CA 53.218 53.218 53.484 -0.266 RESID 73 (H): CB 30.562 30.562 29.549 1.013 RESID 73 (H): H 8.331 8.331 7.777 0.554 RESID 74 (P): HA 4.499 4.499 4.397 0.102 RESID 74 (P): C 178.466 178.466 177.754 0.712 RESID 74 (P): CA 65.113 65.113 65.042 0.071 RESID 74 (P): CB 32.095 32.095 32.160 -0.065 RESID 75 (M): N 114.814 114.814 114.734 0.080 RESID 75 (M): HA 4.567 4.567 4.414 0.153 RESID 75 (M): C 176.046 176.046 175.404 0.642 RESID 75 (M): CA 54.266 54.266 55.193 -0.927 RESID 75 (M): CB 31.288 31.288 31.267 0.021 RESID 75 (M): H 8.623 8.623 8.114 0.509 RESID 76 (L): N 125.533 125.533 123.409 2.124 RESID 76 (L): HA 4.305 4.305 4.987 -0.682 RESID 76 (L): CA 53.112 53.112 51.557 1.555 RESID 76 (L): CB 43.685 43.685 43.409 0.276 RESID 76 (L): H 7.337 7.337 7.124 0.213 RESID 77 (P): HA 4.446 4.446 4.479 -0.033 RESID 77 (P): C 174.974 174.974 175.234 -0.260 RESID 77 (P): CA 62.827 62.827 62.502 0.325 RESID 77 (P): CB 31.722 31.722 31.880 -0.157 RESID 78 (V): N 123.779 123.779 122.091 1.688 RESID 78 (V): HA 5.024 5.024 4.381 0.643 RESID 78 (V): C 175.441 175.441 175.119 0.322 RESID 78 (V): CA 60.193 60.193 60.773 -0.580 RESID 78 (V): CB 34.294 34.294 35.758 -1.464 RESID 78 (V): H 8.317 8.317 8.181 0.136 RESID 79 (I): N 128.334 128.334 121.650 6.684 RESID 79 (I): HA 4.481 4.481 4.776 -0.295 RESID 79 (I): C 174.479 174.479 174.624 -0.145 RESID 79 (I): CA 59.522 59.522 60.055 -0.533 RESID 79 (I): CB 39.963 39.963 41.647 -1.684 RESID 79 (I): H 9.292 9.292 8.863 0.429 RESID 80 (I): N 127.023 127.023 126.368 0.655 RESID 80 (I): HA 4.859 4.859 4.169 0.690 RESID 80 (I): C 175.029 175.029 175.296 -0.267 RESID 80 (I): CA 58.157 58.157 60.008 -1.851 RESID 80 (I): CB 37.944 37.944 36.952 0.992 RESID 80 (I): H 7.938 7.938 8.854 -0.915 RESID 81 (M): N 127.255 127.255 128.806 -1.551 RESID 81 (M): HA 5.521 5.521 4.926 0.595 RESID 81 (M): C 174.534 174.534 175.504 -0.970 RESID 81 (M): CA 53.513 53.513 56.307 -2.795 RESID 81 (M): CB 35.483 35.483 34.041 1.442 RESID 81 (M): H 8.801 8.801 8.333 0.468 RESID 82 (T): N 112.857 112.857 117.299 -4.442 RESID 82 (T): HA 4.914 4.914 4.605 0.309 RESID 82 (T): C 172.581 172.581 173.192 -0.611 RESID 82 (T): CA 59.561 59.561 62.706 -3.145 RESID 82 (T): CB 69.989 69.989 70.337 -0.348 RESID 82 (T): H 7.623 7.623 8.324 -0.701 RESID 83 (A): N 129.541 129.541 123.359 6.182 RESID 83 (A): HA 4.708 4.708 3.881 0.827 RESID 83 (A): CA 52.538 52.538 53.376 -0.838 RESID 83 (A): CB 19.147 19.147 17.857 1.290 RESID 83 (A): H 9.149 9.149 7.970 1.179 RESID 84 (H): HA 4.272 4.272 4.159 0.113 RESID 84 (H): CA 59.700 59.700 55.813 3.887 RESID 84 (H): CB 30.018 30.018 28.772 1.246 RESID 85 (S): N 112.633 112.633 118.415 -5.782 RESID 85 (S): HA 4.198 4.198 4.038 0.160 RESID 85 (S): C 174.506 174.506 173.689 0.817 RESID 85 (S): CA 59.823 59.823 60.519 -0.696 RESID 85 (S): CB 62.693 62.693 62.178 0.515 RESID 85 (S): H 8.224 8.224 8.623 -0.399 RESID 86 (D): N 120.886 120.886 125.696 -4.810 RESID 86 (D): HA 4.936 4.936 4.401 0.535 RESID 86 (D): C 175.881 175.881 176.523 -0.642 RESID 86 (D): CA 53.934 53.934 55.456 -1.522 RESID 86 (D): CB 42.003 42.003 41.081 0.922 RESID 86 (D): H 7.608 7.608 8.304 -0.696 RESID 87 (L): N 121.913 121.913 121.701 0.212 RESID 87 (L): HA 3.919 3.919 3.636 0.283 RESID 87 (L): C 177.586 177.586 177.555 0.031 RESID 87 (L): CA 57.837 57.837 57.889 -0.052 RESID 87 (L): CB 42.315 42.315 41.748 0.567 RESID 87 (L): H 7.498 7.498 7.570 -0.072 RESID 88 (D): N 117.621 117.621 117.276 0.345 RESID 88 (D): HA 4.272 4.272 4.240 0.032 RESID 88 (D): C 178.246 178.246 177.607 0.639 RESID 88 (D): CA 56.810 56.810 57.480 -0.670 RESID 88 (D): CB 40.134 40.134 40.751 -0.617 RESID 88 (D): H 8.322 8.322 8.609 -0.287 RESID 89 (A): N 122.874 122.874 120.976 1.898 RESID 89 (A): HA 4.094 4.094 4.324 -0.230 RESID 89 (A): C 179.346 179.346 179.079 0.267 RESID 89 (A): CA 54.153 54.153 54.414 -0.261 RESID 89 (A): CB 18.261 18.261 18.771 -0.510 RESID 89 (A): H 7.838 7.838 7.386 0.452 RESID 90 (A): N 121.673 121.673 121.475 0.198 RESID 90 (A): HA 3.933 3.933 4.238 -0.305 RESID 90 (A): C 178.686 178.686 180.227 -1.541 RESID 90 (A): CA 54.663 54.663 54.478 0.185 RESID 90 (A): CB 18.382 18.382 18.266 0.116 RESID 90 (A): H 7.896 7.896 7.519 0.377 RESID 91 (V): N 117.749 117.749 119.049 -1.300 RESID 91 (V): HA 3.612 3.612 4.013 -0.401 RESID 91 (V): C 178.411 178.411 177.255 1.156 RESID 91 (V): CA 65.181 65.181 66.559 -1.378 RESID 91 (V): CB 31.637 31.637 31.694 -0.057 RESID 91 (V): H 8.098 8.098 8.707 -0.609 RESID 92 (S): N 114.942 114.942 113.403 1.539 RESID 92 (S): HA 4.231 4.231 4.440 -0.209 RESID 92 (S): C 175.826 175.826 175.500 0.326 RESID 92 (S): CA 60.649 60.649 59.812 0.837 RESID 92 (S): CB 63.063 63.063 64.084 -1.021 RESID 92 (S): H 7.825 7.825 7.872 -0.047 RESID 93 (A): N 122.580 122.580 124.676 -2.096 RESID 93 (A): HA 4.057 4.057 4.165 -0.108 RESID 93 (A): C 178.906 178.906 179.291 -0.385 RESID 93 (A): CA 54.317 54.317 54.470 -0.153 RESID 93 (A): CB 18.297 18.297 18.349 -0.052 RESID 93 (A): H 7.861 7.861 7.788 0.073 RESID 94 (Y): N 118.447 118.447 120.708 -2.261 RESID 94 (Y): HA 4.492 4.492 4.275 0.217 RESID 94 (Y): C 177.393 177.393 177.467 -0.074 RESID 94 (Y): CA 59.251 59.251 59.915 -0.664 RESID 94 (Y): CB 38.434 38.434 38.394 0.040 RESID 94 (Y): H 8.150 8.150 7.896 0.254 RESID 95 (Q): N 119.787 119.787 115.905 3.882 RESID 95 (Q): HA 4.043 4.043 4.046 -0.003 RESID 95 (Q): C 176.981 176.981 176.582 0.399 RESID 95 (Q): CA 57.466 57.466 56.972 0.494 RESID 95 (Q): CB 28.089 28.089 27.752 0.337 RESID 95 (Q): H 8.271 8.271 8.006 0.265 RESID 96 (Q): N 117.878 117.878 118.500 -0.622 RESID 96 (Q): HA 4.345 4.345 4.235 0.110 RESID 96 (Q): C 175.854 175.854 176.073 -0.219 RESID 96 (Q): CA 56.171 56.171 56.119 0.052 RESID 96 (Q): CB 28.475 28.475 28.160 0.315 RESID 96 (Q): H 7.944 7.944 7.743 0.201 RESID 97 (G): N 106.670 106.670 105.479 1.191 RESID 97 (G): C 174.231 174.231 173.084 1.147 RESID 97 (G): CA 45.486 45.486 44.776 0.710 RESID 97 (G): H 7.949 7.949 7.910 0.039 RESID 98 (A): N 122.898 122.898 120.658 2.240 RESID 98 (A): HA 4.375 4.375 4.382 -0.007 RESID 98 (A): C 175.991 175.991 175.641 0.350 RESID 98 (A): CA 52.168 52.168 50.040 2.128 RESID 98 (A): CB 18.969 18.969 20.323 -1.355 RESID 98 (A): H 7.808 7.808 7.121 0.687 RESID 99 (F): N 123.484 123.484 119.274 4.210 RESID 99 (F): HA 4.350 4.350 4.393 -0.043 RESID 99 (F): CA 59.456 59.456 57.762 1.694 RESID 99 (F): CB 40.440 40.440 41.052 -0.612 RESID 99 (F): H 7.704 7.704 8.216 -0.512 RESID 100 (D): HA 4.504 4.504 3.912 0.592 RESID 100 (D): CA 52.482 52.482 53.927 -1.445 RESID 100 (D): CB 44.200 44.200 40.059 4.141 RESID 101 (Y): N 118.148 118.148 120.745 -2.597 RESID 101 (Y): HA 5.448 5.448 4.462 0.986 RESID 101 (Y): C 173.159 173.159 174.546 -1.387 RESID 101 (Y): CA 55.987 55.987 56.496 -0.509 RESID 101 (Y): CB 41.898 41.898 38.881 3.017 RESID 101 (Y): H 9.546 9.546 7.419 2.127 RESID 102 (L): N 124.100 124.100 119.676 4.424 RESID 102 (L): HA 4.720 4.720 5.046 -0.326 RESID 102 (L): CA 50.499 50.499 51.725 -1.226 RESID 102 (L): CB 45.061 45.061 45.159 -0.098 RESID 102 (L): H 8.901 8.901 8.156 0.745 RESID 103 (P): HA 4.893 4.893 4.570 0.323 RESID 103 (P): C 175.524 175.524 175.653 -0.129 RESID 103 (P): CA 61.885 61.885 62.455 -0.570 RESID 103 (P): CB 31.807 31.807 32.783 -0.977 RESID 104 (K): N 118.848 118.848 121.017 -2.169 RESID 104 (K): HA 4.513 4.513 4.958 -0.445 RESID 104 (K): CA 53.218 53.218 53.066 0.152 RESID 104 (K): CB 34.744 34.744 32.498 2.246 RESID 104 (K): H 8.279 8.279 8.166 0.113 RESID 105 (P): HA 4.299 4.299 4.514 -0.215 RESID 105 (P): C 175.001 175.001 175.667 -0.666 RESID 105 (P): CA 62.394 62.394 62.705 -0.311 RESID 105 (P): CB 34.095 34.095 32.096 1.999 RESID 106 (F): N 116.607 116.607 114.360 2.247 RESID 106 (F): HA 5.170 5.170 4.793 0.377 RESID 106 (F): C 175.221 175.221 174.225 0.996 RESID 106 (F): CA 53.435 53.435 55.997 -2.562 RESID 106 (F): CB 40.400 40.400 40.359 0.041 RESID 106 (F): H 7.457 7.457 7.482 -0.025 RESID 107 (D): N 122.214 122.214 122.480 -0.266 RESID 107 (D): HA 4.832 4.832 5.000 -0.168 RESID 107 (D): C 177.778 177.778 176.725 1.053 RESID 107 (D): CA 53.242 53.242 53.644 -0.402 RESID 107 (D): CB 42.597 42.597 41.187 1.410 RESID 107 (D): H 9.022 9.022 8.715 0.307 RESID 108 (I): N 127.706 127.706 124.898 2.808 RESID 108 (I): HA 3.965 3.965 3.781 0.184 RESID 108 (I): C 176.046 176.046 177.048 -1.002 RESID 108 (I): CA 62.989 62.989 65.210 -2.221 RESID 108 (I): CB 37.754 37.754 37.962 -0.208 RESID 108 (I): H 8.860 8.860 8.749 0.111 RESID 109 (D): N 120.058 120.058 118.679 1.379 RESID 109 (D): HA 4.388 4.388 4.371 0.017 RESID 109 (D): C 179.786 179.786 179.196 0.590 RESID 109 (D): CA 57.494 57.494 57.786 -0.292 RESID 109 (D): CB 40.054 40.054 39.908 0.146 RESID 109 (D): H 8.079 8.079 8.792 -0.713 RESID 110 (E): N 121.559 121.559 119.819 1.740 RESID 110 (E): HA 4.068 4.068 4.270 -0.202 RESID 110 (E): C 179.043 179.043 178.641 0.402 RESID 110 (E): CA 58.826 58.826 58.040 0.786 RESID 110 (E): CB 29.343 29.343 29.863 -0.520 RESID 110 (E): H 8.012 8.012 8.033 -0.021 RESID 111 (A): N 122.267 122.267 123.644 -1.377 RESID 111 (A): HA 3.754 3.754 4.075 -0.321 RESID 111 (A): C 178.493 178.493 179.406 -0.913 RESID 111 (A): CA 55.172 55.172 55.255 -0.083 RESID 111 (A): CB 18.382 18.382 18.428 -0.046 RESID 111 (A): H 7.897 7.897 8.373 -0.476 RESID 112 (V): N 116.527 116.527 118.243 -1.716 RESID 112 (V): HA 3.167 3.167 3.502 -0.335 RESID 112 (V): C 177.201 177.201 177.817 -0.616 RESID 112 (V): CA 67.145 67.145 66.798 0.347 RESID 112 (V): CB 31.552 31.552 31.718 -0.166 RESID 112 (V): H 8.018 8.018 8.348 -0.330 RESID 113 (A): N 119.895 119.895 120.827 -0.932 RESID 113 (A): HA 4.138 4.138 4.169 -0.031 RESID 113 (A): CA 54.832 54.832 54.382 0.450 RESID 113 (A): CB 17.872 17.872 18.617 -0.745 RESID 113 (A): H 7.673 7.673 7.469 0.204 RESID 114 (L): N 120.650 120.650 120.249 0.401 RESID 114 (L): HA 4.083 4.083 4.135 -0.052 RESID 114 (L): C 178.466 178.466 178.223 0.243 RESID 114 (L): CA 58.020 58.020 57.746 0.274 RESID 114 (L): CB 41.833 41.833 42.009 -0.176 RESID 114 (L): H 7.840 7.840 7.731 0.109 RESID 115 (V): N 119.480 119.480 116.839 2.641 RESID 115 (V): HA 3.212 3.212 3.551 -0.339 RESID 115 (V): C 177.448 177.448 176.789 0.659 RESID 115 (V): CA 67.201 67.201 64.876 2.325 RESID 115 (V): CB 30.672 30.672 31.639 -0.967 RESID 115 (V): H 7.824 7.824 7.620 0.204 RESID 116 (E): N 117.473 117.473 121.132 -3.659 RESID 116 (E): HA 3.789 3.789 3.840 -0.051 RESID 116 (E): C 179.566 179.566 178.589 0.977 RESID 116 (E): CA 59.930 59.930 60.090 -0.160 RESID 116 (E): CB 29.096 29.096 29.442 -0.346 RESID 116 (E): H 8.465 8.465 7.570 0.895 RESID 117 (R): N 120.128 120.128 117.323 2.805 RESID 117 (R): HA 4.064 4.064 4.173 -0.109 RESID 117 (R): C 178.438 178.438 178.377 0.061 RESID 117 (R): CA 59.278 59.278 58.911 0.367 RESID 117 (R): CB 30.277 30.277 29.854 0.423 RESID 117 (R): H 8.012 8.012 7.860 0.152 RESID 118 (A): N 122.270 122.270 122.052 0.218 RESID 118 (A): HA 3.456 3.456 4.101 -0.645 RESID 118 (A): C 178.741 178.741 179.431 -0.690 RESID 118 (A): CA 54.578 54.578 54.303 0.275 RESID 118 (A): CB 18.158 18.158 18.725 -0.567 RESID 118 (A): H 7.958 7.958 7.605 0.353 RESID 119 (I): N 115.269 115.269 118.448 -3.179 RESID 119 (I): HA 3.728 3.728 4.080 -0.352 RESID 119 (I): C 177.366 177.366 178.130 -0.764 RESID 119 (I): CA 63.669 63.669 64.430 -0.761 RESID 119 (I): CB 37.798 37.798 38.290 -0.492 RESID 119 (I): H 7.753 7.753 8.110 -0.357 RESID 120 (S): N 115.135 115.135 114.485 0.650 RESID 120 (S): HA 4.275 4.275 4.225 0.050 RESID 120 (S): C 175.084 175.084 175.600 -0.516 RESID 120 (S): CA 59.816 59.816 61.132 -1.316 RESID 120 (S): CB 63.380 63.380 63.001 0.379 RESID 120 (S): H 7.816 7.816 8.497 -0.681 RESID 121 (H): N 119.908 119.908 121.111 -1.203 RESID 121 (H): HA 4.422 4.422 4.283 0.139 RESID 121 (H): C 175.029 175.029 177.654 -2.625 RESID 121 (H): CA 57.236 57.236 59.629 -2.393 RESID 121 (H): CB 29.428 29.428 29.961 -0.533 RESID 121 (H): H 7.910 7.910 7.776 0.134 RESID 122 (Y): N 118.880 118.880 120.183 -1.303 RESID 122 (Y): HA 4.426 4.426 4.247 0.179 RESID 122 (Y): C 175.276 175.276 177.356 -2.080 RESID 122 (Y): CA 58.449 58.449 61.219 -2.770 RESID 122 (Y): CB 38.604 38.604 38.266 0.338 RESID 122 (Y): H 7.766 7.766 7.903 -0.137 RESID 123 (Q): N 121.479 121.479 117.401 4.078 RESID 123 (Q): HA 4.270 4.270 4.381 -0.111 RESID 123 (Q): C 174.534 174.534 174.707 -0.173 RESID 123 (Q): CA 55.512 55.512 55.535 -0.023 RESID 123 (Q): CB 29.768 29.768 28.059 1.709 RESID 123 (Q): H 7.878 7.878 8.175 -0.297 N HA C CA CB H RESID 3 (R): 4.150 0.285 -0.273 -0.974 1.196 0.264 RESID 4 (G): -0.073 ----- -2.194 0.806 ----- 0.324 RESID 5 (I): -1.754 0.678 0.577 -0.816 0.268 1.334 RESID 6 (V): 2.571 -0.048 -1.084 -0.880 1.180 1.157 RESID 7 (W): -0.159 1.099 0.000 -1.370 0.080 -0.305 RESID 8 (V): 3.256 0.465 -0.419 -0.477 -0.498 -0.865 RESID 9 (V): 2.068 0.348 -0.828 -0.311 0.805 0.721 RESID 10 (D): 0.853 -0.242 0.438 2.209 0.405 -0.085 RESID 11 (D): 8.488 -0.460 0.978 2.661 0.333 0.419 RESID 12 (D): 2.420 -0.323 0.512 0.363 -3.179 1.808 RESID 13 (S): 5.151 -0.566 -0.041 -1.222 -0.710 0.118 RESID 14 (S): 2.163 -0.129 -0.487 0.816 -0.404 0.149 RESID 15 (I): 1.208 -0.074 0.245 -1.700 -1.238 -0.909 RESID 16 (R): -3.460 -0.528 -0.900 2.642 0.787 -0.119 RESID 17 (W): -6.224 0.103 ----- -0.687 -0.337 -0.516 RESID 18 (V): 1.323 0.960 1.387 0.298 0.542 0.570 RESID 19 (L): 2.538 -0.073 -1.199 0.960 0.222 0.442 RESID 20 (E): 0.020 -0.069 0.126 1.288 -0.778 0.390 RESID 21 (R): -2.190 -0.047 1.297 -0.492 0.555 -0.808 RESID 22 (A): 0.148 0.001 1.631 0.234 0.897 0.375 RESID 23 (L): -0.308 -0.237 -0.254 1.072 -2.545 1.246 RESID 24 (A): -0.316 0.651 3.696 -0.137 -0.722 -0.063 RESID 25 (G): 3.065 ----- -0.288 1.272 ----- 0.062 RESID 26 (A): -1.143 -0.012 -0.723 -0.347 -1.184 -0.354 RESID 27 (G): -1.021 ----- 0.138 0.292 ----- -0.206 RESID 28 (L): 1.848 -0.118 -0.305 0.789 -1.718 0.060 RESID 29 (T): 1.414 0.179 -0.877 -1.538 0.091 0.124 RESID 30 (C): 7.634 0.714 -0.262 -0.205 -1.125 0.631 RESID 31 (T): 2.523 0.067 -0.667 0.590 0.679 0.170 RESID 32 (T): -1.543 0.564 -0.559 -1.211 1.256 0.210 RESID 33 (F): -4.737 0.027 0.049 0.032 1.017 0.399 RESID 34 (E): 2.448 -0.450 0.611 0.571 1.170 0.392 RESID 35 (N): -7.942 0.066 0.003 -2.202 2.280 -0.796 RESID 36 (G): -1.482 ----- -0.349 1.340 ----- 0.397 RESID 37 (N): 0.828 0.011 1.858 0.939 -0.609 0.007 RESID 38 (E): 2.127 -0.100 2.036 0.821 1.158 -0.636 RESID 39 (V): 0.433 -0.431 -1.088 0.181 -0.872 -0.846 RESID 40 (L): -1.616 -0.086 1.556 -0.197 -0.273 -0.083 RESID 41 (A): 0.337 0.004 1.310 0.182 -0.121 -0.287 RESID 42 (A): 0.660 0.025 -0.240 0.486 1.090 0.415 RESID 43 (L): 0.687 1.223 -1.452 -1.952 1.542 0.186 RESID 44 (A): -0.234 0.016 0.051 0.486 0.020 -0.485 RESID 45 (S): -7.073 0.349 -3.045 -2.146 1.674 -0.440 RESID 46 (K): 6.046 -0.038 -2.677 -0.933 2.045 0.188 RESID 47 (T): -1.664 0.383 ----- -4.186 3.130 -0.116 RESID 48 (P): ----- -0.003 -2.532 -1.159 -1.313 ----- RESID 49 (D): -3.067 -0.145 0.016 2.509 -0.584 0.556 RESID 50 (V): -3.080 -0.212 -1.313 -0.916 0.053 0.057 RESID 51 (L): 2.926 -0.081 -1.658 -0.179 -0.379 -0.187 RESID 52 (L): 5.122 0.421 -0.488 0.017 1.385 0.606 RESID 53 (S): -3.693 0.996 0.112 -1.536 1.212 0.868 RESID 54 (D): 2.211 0.683 0.520 0.375 0.989 -1.008 RESID 55 (I): 4.144 0.478 0.604 -0.697 3.082 0.718 RESID 56 (R): -0.067 -0.011 0.616 -0.565 -1.043 -0.155 RESID 57 (M): 3.069 -0.155 ----- 0.573 0.981 0.006 RESID 58 (P): ----- 0.099 0.020 -1.278 0.258 ----- RESID 59 (G): 2.596 ----- -0.737 0.169 ----- 0.259 RESID 60 (M): 0.590 -0.018 -1.189 -0.580 0.299 0.311 RESID 61 (D): 0.988 0.015 -0.934 -0.083 -0.134 -0.233 RESID 62 (G): 2.220 ----- -0.508 0.341 ----- 0.538 RESID 63 (L): 0.780 -0.157 0.260 0.703 0.438 0.390 RESID 64 (A): -1.124 0.057 1.874 -0.466 0.165 -0.395 RESID 65 (L): 6.114 -0.343 -0.739 1.638 -0.779 0.179 RESID 66 (L): -2.106 -0.235 0.292 1.083 -0.651 0.535 RESID 67 (K): -0.105 -0.122 1.074 1.157 0.247 -0.404 RESID 68 (Q): 1.625 -0.240 1.583 0.975 -0.521 0.255 RESID 69 (I): -0.845 -0.406 -0.317 1.171 -0.273 0.963 RESID 70 (K): 1.160 -0.218 0.448 -0.916 -0.654 0.164 RESID 71 (Q): -1.797 -0.225 -0.592 0.458 -0.793 -0.146 RESID 72 (R): -0.513 -0.068 -0.727 -0.277 0.271 -0.864 RESID 73 (H): 0.877 -0.126 ----- -0.266 1.013 0.554 RESID 74 (P): ----- 0.102 0.712 0.071 -0.065 ----- RESID 75 (M): 0.080 0.153 0.642 -0.927 0.021 0.509 RESID 76 (L): 2.124 -0.682 ----- 1.555 0.276 0.213 RESID 77 (P): ----- -0.033 -0.260 0.325 -0.157 ----- RESID 78 (V): 1.688 0.643 0.322 -0.580 -1.464 0.136 RESID 79 (I): 6.684 -0.295 -0.145 -0.533 -1.684 0.429 RESID 80 (I): 0.655 0.690 -0.267 -1.851 0.992 -0.915 RESID 81 (M): -1.551 0.595 -0.970 -2.795 1.442 0.468 RESID 82 (T): -4.442 0.309 -0.611 -3.145 -0.348 -0.701 RESID 83 (A): 6.182 0.827 ----- -0.838 1.290 1.179 RESID 84 (H): ----- 0.113 ----- 3.887 1.246 ----- RESID 85 (S): -5.782 0.160 0.817 -0.696 0.515 -0.399 RESID 86 (D): -4.810 0.535 -0.642 -1.522 0.922 -0.696 RESID 87 (L): 0.212 0.283 0.031 -0.052 0.567 -0.072 RESID 88 (D): 0.345 0.032 0.639 -0.670 -0.617 -0.287 RESID 89 (A): 1.898 -0.230 0.267 -0.261 -0.510 0.452 RESID 90 (A): 0.198 -0.305 -1.541 0.185 0.116 0.377 RESID 91 (V): -1.300 -0.401 1.156 -1.378 -0.057 -0.609 RESID 92 (S): 1.539 -0.209 0.326 0.837 -1.021 -0.047 RESID 93 (A): -2.096 -0.108 -0.385 -0.153 -0.052 0.073 RESID 94 (Y): -2.261 0.217 -0.074 -0.664 0.040 0.254 RESID 95 (Q): 3.882 -0.003 0.399 0.494 0.337 0.265 RESID 96 (Q): -0.622 0.110 -0.219 0.052 0.315 0.201 RESID 97 (G): 1.191 ----- 1.147 0.710 ----- 0.039 RESID 98 (A): 2.240 -0.007 0.350 2.128 -1.355 0.687 RESID 99 (F): 4.210 -0.043 ----- 1.694 -0.612 -0.512 RESID 100 (D): ----- 0.592 ----- -1.445 4.141 ----- RESID 101 (Y): -2.597 0.986 -1.387 -0.509 3.017 2.127 RESID 102 (L): 4.424 -0.326 ----- -1.226 -0.098 0.745 RESID 103 (P): ----- 0.323 -0.129 -0.570 -0.977 ----- RESID 104 (K): -2.169 -0.445 ----- 0.152 2.246 0.113 RESID 105 (P): ----- -0.215 -0.666 -0.311 1.999 ----- RESID 106 (F): 2.247 0.377 0.996 -2.562 0.041 -0.025 RESID 107 (D): -0.266 -0.168 1.053 -0.402 1.410 0.307 RESID 108 (I): 2.808 0.184 -1.002 -2.221 -0.208 0.111 RESID 109 (D): 1.379 0.017 0.590 -0.292 0.146 -0.713 RESID 110 (E): 1.740 -0.202 0.402 0.786 -0.520 -0.021 RESID 111 (A): -1.377 -0.321 -0.913 -0.083 -0.046 -0.476 RESID 112 (V): -1.716 -0.335 -0.616 0.347 -0.166 -0.330 RESID 113 (A): -0.932 -0.031 ----- 0.450 -0.745 0.204 RESID 114 (L): 0.401 -0.052 0.243 0.274 -0.176 0.109 RESID 115 (V): 2.641 -0.339 0.659 2.325 -0.967 0.204 RESID 116 (E): -3.659 -0.051 0.977 -0.160 -0.346 0.895 RESID 117 (R): 2.805 -0.109 0.061 0.367 0.423 0.152 RESID 118 (A): 0.218 -0.645 -0.690 0.275 -0.567 0.353 RESID 119 (I): -3.179 -0.352 -0.764 -0.761 -0.492 -0.357 RESID 120 (S): 0.650 0.050 -0.516 -1.316 0.379 -0.681 RESID 121 (H): -1.203 0.139 -2.625 -2.393 -0.533 0.134 RESID 122 (Y): -1.303 0.179 -2.080 -2.770 0.338 -0.137 RESID 123 (Q): 4.078 -0.111 -0.173 -0.023 1.709 -0.297 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 113 Average Difference: -0.502 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 129 Average Difference: -0.068 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 109 Average Difference: 0.100 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 122 Average Difference: 0.143 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 115 Average Difference: -0.212 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 113 Average Difference: -0.103 +/- 0.557 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.166 0.267 RESID 2 (Q): CA 55.564 55.564 57.153 -1.589 RESID 2 (Q): CB 29.600 29.600 28.235 1.365 RESID 3 (R): N 121.252 121.252 125.613 -4.361 RESID 3 (R): HA 4.365 4.365 4.472 -0.107 RESID 3 (R): C 175.634 175.634 174.683 0.951 RESID 3 (R): CA 55.991 55.991 56.103 -0.112 RESID 3 (R): CB 31.297 31.297 32.463 -1.166 RESID 3 (R): H 8.429 8.429 7.929 0.500 RESID 4 (G): N 107.663 107.663 112.137 -4.474 RESID 4 (G): C 171.041 171.041 174.769 -3.728 RESID 4 (G): CA 45.316 45.316 45.845 -0.529 RESID 4 (G): H 7.963 7.963 8.679 -0.716 RESID 5 (I): N 122.603 122.603 121.075 1.528 RESID 5 (I): HA 4.699 4.699 4.090 0.609 RESID 5 (I): C 175.359 175.359 174.625 0.734 RESID 5 (I): CA 60.610 60.610 61.642 -1.032 RESID 5 (I): CB 39.576 39.576 37.649 1.927 RESID 5 (I): H 9.610 9.610 7.310 2.300 RESID 6 (V): N 127.905 127.905 126.543 1.362 RESID 6 (V): HA 4.812 4.812 4.602 0.210 RESID 6 (V): C 174.204 174.204 175.278 -1.074 RESID 6 (V): CA 59.559 59.559 60.545 -0.986 RESID 6 (V): CB 34.526 34.526 33.019 1.507 RESID 6 (V): H 9.090 9.090 7.834 1.256 RESID 7 (W): N 127.467 127.467 129.570 -2.103 RESID 7 (W): HA 6.454 6.454 5.344 1.110 RESID 7 (W): C 175.056 175.056 175.791 -0.735 RESID 7 (W): CA 52.878 52.878 54.320 -1.442 RESID 7 (W): CB 33.134 33.134 30.077 3.057 RESID 7 (W): H 8.497 8.497 8.280 0.217 RESID 8 (V): N 122.068 122.068 123.771 -1.703 RESID 8 (V): HA 5.086 5.086 4.651 0.435 RESID 8 (V): C 173.874 173.874 174.783 -0.909 RESID 8 (V): CA 60.486 60.486 61.210 -0.724 RESID 8 (V): CB 35.715 35.715 34.447 1.268 RESID 8 (V): H 8.583 8.583 9.293 -0.710 RESID 9 (V): N 127.733 127.733 125.410 2.323 RESID 9 (V): HA 4.961 4.961 4.596 0.365 RESID 9 (V): C 173.131 173.131 174.118 -0.987 RESID 9 (V): CA 59.675 59.675 60.329 -0.654 RESID 9 (V): CB 32.911 32.911 32.292 0.619 RESID 9 (V): H 9.107 9.107 8.563 0.544 RESID 10 (D): N 124.306 124.306 124.456 -0.150 RESID 10 (D): HA 4.569 4.569 4.950 -0.381 RESID 10 (D): C 175.029 175.029 175.385 -0.356 RESID 10 (D): CA 54.747 54.747 52.216 2.531 RESID 10 (D): CB 44.109 44.109 43.586 0.523 RESID 10 (D): H 7.775 7.775 7.785 -0.010 RESID 11 (D): N 126.714 126.714 117.265 9.449 RESID 11 (D): HA 4.535 4.535 4.846 -0.311 RESID 11 (D): C 175.689 175.689 175.213 0.476 RESID 11 (D): CA 55.718 55.718 53.653 2.065 RESID 11 (D): CB 42.074 42.074 41.670 0.404 RESID 11 (D): H 9.033 9.033 8.622 0.411 RESID 12 (D): N 121.877 121.877 119.284 2.593 RESID 12 (D): HA 4.646 4.646 4.971 -0.325 RESID 12 (D): C 177.036 177.036 175.784 1.252 RESID 12 (D): CA 53.303 53.303 53.507 -0.204 RESID 12 (D): CB 41.164 41.164 44.493 -3.329 RESID 12 (D): H 9.570 9.570 7.805 1.765 RESID 13 (S): N 123.799 123.799 118.608 5.191 RESID 13 (S): HA 3.761 3.761 4.239 -0.478 RESID 13 (S): C 176.156 176.156 176.003 0.153 RESID 13 (S): CA 61.186 61.186 62.279 -1.093 RESID 13 (S): CB 62.749 62.749 63.301 -0.552 RESID 13 (S): H 8.850 8.850 8.813 0.037 RESID 14 (S): N 119.123 119.123 116.250 2.873 RESID 14 (S): HA 4.361 4.361 4.345 0.016 RESID 14 (S): C 176.404 176.404 176.069 0.335 RESID 14 (S): CA 61.730 61.730 61.868 -0.138 RESID 14 (S): CB 62.548 62.548 62.808 -0.260 RESID 14 (S): H 8.531 8.531 8.883 -0.351 RESID 15 (I): N 123.637 123.637 119.825 3.812 RESID 15 (I): HA 3.945 3.945 4.037 -0.092 RESID 15 (I): C 177.861 177.861 177.231 0.630 RESID 15 (I): CA 61.200 61.200 63.107 -1.907 RESID 15 (I): CB 35.886 35.886 37.361 -1.476 RESID 15 (I): H 7.206 7.206 7.939 -0.733 RESID 16 (R): N 116.694 116.694 120.206 -3.512 RESID 16 (R): HA 3.723 3.723 4.339 -0.616 RESID 16 (R): C 177.448 177.448 178.505 -1.057 RESID 16 (R): CA 61.573 61.573 58.896 2.677 RESID 16 (R): CB 30.447 30.447 29.862 0.585 RESID 16 (R): H 7.562 7.562 7.552 0.010 RESID 17 (W): N 116.848 116.848 123.301 -6.453 RESID 17 (W): HA 4.471 4.471 4.293 0.178 RESID 17 (W): CA 60.440 60.440 62.014 -1.573 RESID 17 (W): CB 29.292 29.292 29.549 -0.257 RESID 17 (W): H 8.005 8.005 8.845 -0.840 RESID 18 (V): N 116.964 116.964 116.033 0.931 RESID 18 (V): HA 3.675 3.675 2.825 0.850 RESID 18 (V): C 179.181 179.181 177.808 1.373 RESID 18 (V): CA 65.708 65.708 65.394 0.314 RESID 18 (V): CB 31.637 31.637 30.512 1.125 RESID 18 (V): H 8.110 8.110 7.597 0.513 RESID 19 (L): N 120.186 120.186 117.928 2.258 RESID 19 (L): HA 4.075 4.075 4.157 -0.082 RESID 19 (L): C 177.778 177.778 178.991 -1.213 RESID 19 (L): CA 57.822 57.822 57.023 0.799 RESID 19 (L): CB 41.781 41.781 41.480 0.301 RESID 19 (L): H 8.073 8.073 7.502 0.571 RESID 20 (E): N 120.193 120.193 120.299 -0.106 RESID 20 (E): HA 3.941 3.941 4.098 -0.157 RESID 20 (E): C 178.603 178.603 178.641 -0.038 RESID 20 (E): CA 60.610 60.610 59.215 1.395 RESID 20 (E): CB 29.088 29.088 29.989 -0.901 RESID 20 (E): H 8.387 8.387 7.957 0.430 RESID 21 (R): N 116.076 116.076 118.365 -2.289 RESID 21 (R): HA 3.893 3.893 3.932 -0.039 RESID 21 (R): C 179.676 179.676 178.387 1.289 RESID 21 (R): CA 58.449 58.449 58.795 -0.346 RESID 21 (R): CB 29.853 29.853 29.211 0.642 RESID 21 (R): H 7.602 7.602 8.423 -0.821 RESID 22 (A): N 122.405 122.405 122.470 -0.065 RESID 22 (A): HA 4.097 4.097 4.033 0.064 RESID 22 (A): C 180.501 180.501 179.173 1.328 RESID 22 (A): CA 54.578 54.578 54.657 -0.079 RESID 22 (A): CB 19.232 19.232 18.117 1.115 RESID 22 (A): H 7.992 7.992 7.568 0.424 RESID 23 (L): N 118.026 118.026 117.447 0.579 RESID 23 (L): HA 4.001 4.001 4.275 -0.274 RESID 23 (L): C 178.878 178.878 178.939 -0.061 RESID 23 (L): CA 57.721 57.721 55.952 1.769 RESID 23 (L): CB 39.655 39.655 41.954 -2.299 RESID 23 (L): H 8.825 8.825 7.497 1.328 RESID 24 (A): N 122.159 122.159 121.936 0.223 RESID 24 (A): HA 4.633 4.633 4.051 0.582 RESID 24 (A): C 183.141 183.141 178.649 4.492 RESID 24 (A): CA 54.747 54.747 54.379 0.368 RESID 24 (A): CB 17.702 17.702 18.630 -0.928 RESID 24 (A): H 8.125 8.125 7.914 0.211 RESID 25 (G): N 106.891 106.891 105.295 1.596 RESID 25 (G): C 174.286 174.286 174.139 0.147 RESID 25 (G): CA 46.421 46.421 44.971 1.450 RESID 25 (G): H 7.870 7.870 7.812 0.058 RESID 26 (A): N 121.819 121.819 123.725 -1.906 RESID 26 (A): HA 4.499 4.499 4.593 -0.094 RESID 26 (A): C 176.953 176.953 177.820 -0.867 RESID 26 (A): CA 51.519 51.519 51.100 0.419 RESID 26 (A): CB 18.722 18.722 20.076 -1.354 RESID 26 (A): H 7.285 7.285 7.411 -0.126 RESID 27 (G): N 106.197 106.197 106.635 -0.438 RESID 27 (G): C 173.956 173.956 173.320 0.636 RESID 27 (G): CA 45.316 45.316 45.175 0.141 RESID 27 (G): H 7.824 7.824 8.577 -0.753 RESID 28 (L): N 120.291 120.291 118.789 1.502 RESID 28 (L): HA 4.575 4.575 4.943 -0.368 RESID 28 (L): C 175.881 175.881 176.285 -0.404 RESID 28 (L): CA 53.643 53.643 52.246 1.397 RESID 28 (L): CB 42.485 42.485 45.420 -2.935 RESID 28 (L): H 7.678 7.678 7.249 0.429 RESID 29 (T): N 118.040 118.040 116.201 1.839 RESID 29 (T): HA 4.335 4.335 4.595 -0.260 RESID 29 (T): C 173.186 173.186 173.682 -0.496 RESID 29 (T): CA 62.479 62.479 62.220 0.259 RESID 29 (T): CB 69.465 69.465 70.329 -0.864 RESID 29 (T): H 8.527 8.527 8.602 -0.075 RESID 30 (C): N 128.387 128.387 121.846 6.541 RESID 30 (C): HA 5.943 5.943 5.276 0.667 RESID 30 (C): C 173.846 173.846 173.930 -0.084 RESID 30 (C): CA 56.362 56.362 56.113 0.249 RESID 30 (C): CB 29.480 29.480 29.624 -0.144 RESID 30 (C): H 8.968 8.968 8.479 0.489 RESID 31 (T): N 126.481 126.481 124.308 2.173 RESID 31 (T): HA 4.433 4.433 4.395 0.038 RESID 31 (T): C 172.609 172.609 173.487 -0.878 RESID 31 (T): CA 61.951 61.951 61.798 0.153 RESID 31 (T): CB 70.567 70.567 70.176 0.391 RESID 31 (T): H 8.614 8.614 8.477 0.137 RESID 32 (T): N 116.418 116.418 117.581 -1.163 RESID 32 (T): HA 5.330 5.330 4.906 0.424 RESID 32 (T): C 172.306 172.306 172.781 -0.475 RESID 32 (T): CA 59.173 59.173 60.224 -1.051 RESID 32 (T): CB 70.917 70.917 70.171 0.746 RESID 32 (T): H 8.299 8.299 8.072 0.227 RESID 33 (F): N 118.067 118.067 121.487 -3.420 RESID 33 (F): HA 4.643 4.643 4.664 -0.021 RESID 33 (F): C 174.341 174.341 174.592 -0.251 RESID 33 (F): CA 56.532 56.532 56.628 -0.096 RESID 33 (F): CB 43.309 43.309 42.130 1.179 RESID 33 (F): H 8.890 8.890 8.362 0.528 RESID 34 (E): N 118.499 118.499 115.850 2.649 RESID 34 (E): HA 4.354 4.354 4.832 -0.478 RESID 34 (E): C 175.414 175.414 175.773 -0.359 RESID 34 (E): CA 56.692 56.692 56.299 0.393 RESID 34 (E): CB 31.467 31.467 31.147 0.320 RESID 34 (E): H 9.023 9.023 8.630 0.393 RESID 35 (N): N 109.907 109.907 118.370 -8.463 RESID 35 (N): HA 4.781 4.781 4.914 -0.133 RESID 35 (N): C 175.139 175.139 176.436 -1.297 RESID 35 (N): CA 52.146 52.146 51.884 0.262 RESID 35 (N): CB 41.323 41.323 39.555 1.768 RESID 35 (N): H 7.401 7.401 8.161 -0.760 RESID 36 (G): N 106.739 106.739 111.812 -5.073 RESID 36 (G): C 174.616 174.616 175.209 -0.593 RESID 36 (G): CA 47.016 47.016 47.071 -0.055 RESID 36 (G): H 8.877 8.877 8.983 -0.106 RESID 37 (N): N 120.462 120.462 118.668 1.794 RESID 37 (N): HA 4.362 4.362 4.531 -0.169 RESID 37 (N): C 178.686 178.686 176.787 1.899 RESID 37 (N): CA 56.532 56.532 55.486 1.046 RESID 37 (N): CB 37.584 37.584 38.337 -0.753 RESID 37 (N): H 8.366 8.366 8.576 -0.210 RESID 38 (E): N 119.360 119.360 118.902 0.458 RESID 38 (E): HA 4.070 4.070 4.203 -0.133 RESID 38 (E): C 179.263 179.263 177.794 1.469 RESID 38 (E): CA 58.632 58.632 58.407 0.225 RESID 38 (E): CB 30.532 30.532 29.869 0.663 RESID 38 (E): H 7.990 7.990 7.930 0.060 RESID 39 (V): N 119.259 119.259 118.951 0.308 RESID 39 (V): HA 2.768 2.768 3.137 -0.369 RESID 39 (V): C 176.431 176.431 177.580 -1.149 RESID 39 (V): CA 64.943 64.943 63.789 1.154 RESID 39 (V): CB 31.075 31.075 31.392 -0.317 RESID 39 (V): H 6.883 6.883 6.996 -0.113 RESID 40 (L): N 119.627 119.627 121.215 -1.588 RESID 40 (L): HA 3.927 3.927 3.991 -0.064 RESID 40 (L): C 179.538 179.538 178.124 1.414 RESID 40 (L): CA 57.940 57.940 58.160 -0.220 RESID 40 (L): CB 41.068 41.068 41.301 -0.233 RESID 40 (L): H 7.692 7.692 7.670 0.022 RESID 41 (A): N 120.051 120.051 119.993 0.058 RESID 41 (A): HA 4.140 4.140 4.132 0.008 RESID 41 (A): C 180.528 180.528 179.546 0.982 RESID 41 (A): CA 54.650 54.650 54.467 0.183 RESID 41 (A): CB 17.866 17.866 17.933 -0.067 RESID 41 (A): H 7.553 7.553 7.825 -0.272 RESID 42 (A): N 122.731 122.731 122.335 0.396 RESID 42 (A): HA 4.199 4.199 4.049 0.150 RESID 42 (A): C 180.198 180.198 180.244 -0.046 RESID 42 (A): CA 55.032 55.032 54.416 0.616 RESID 42 (A): CB 19.399 19.399 17.941 1.458 RESID 42 (A): H 7.604 7.604 7.202 0.402 RESID 43 (L): N 119.131 119.131 119.229 -0.098 RESID 43 (L): HA 5.206 5.206 4.119 1.087 RESID 43 (L): C 177.421 177.421 179.495 -2.074 RESID 43 (L): CA 55.545 55.545 57.692 -2.147 RESID 43 (L): CB 42.604 42.604 41.153 1.451 RESID 43 (L): H 8.288 8.288 7.890 0.398 RESID 44 (A): N 119.065 119.065 119.470 -0.405 RESID 44 (A): HA 4.229 4.229 4.157 0.072 RESID 44 (A): C 178.686 178.686 178.527 0.159 RESID 44 (A): CA 54.238 54.238 54.122 0.116 RESID 44 (A): CB 18.516 18.516 18.396 0.120 RESID 44 (A): H 7.302 7.302 7.795 -0.493 RESID 45 (S): N 108.656 108.656 113.319 -4.663 RESID 45 (S): HA 4.742 4.742 4.444 0.298 RESID 45 (S): C 173.296 173.296 174.615 -1.319 RESID 45 (S): CA 58.656 58.656 59.998 -1.341 RESID 45 (S): CB 65.407 65.407 64.161 1.246 RESID 45 (S): H 7.728 7.728 7.978 -0.250 RESID 46 (K): N 123.016 123.016 119.329 3.687 RESID 46 (K): HA 4.586 4.586 4.543 0.043 RESID 46 (K): C 172.719 172.719 174.927 -2.208 RESID 46 (K): CA 55.512 55.512 56.083 -0.571 RESID 46 (K): CB 36.225 36.225 33.034 3.191 RESID 46 (K): H 8.101 8.101 7.693 0.408 RESID 47 (T): N 111.780 111.780 119.155 -7.375 RESID 47 (T): HA 4.282 4.282 4.031 0.251 RESID 47 (T): CA 57.806 57.806 61.943 -4.136 RESID 47 (T): CB 70.594 70.594 68.450 2.144 RESID 47 (T): H 7.677 7.677 7.981 -0.304 RESID 48 (P): HA 3.905 3.905 3.907 -0.002 RESID 48 (P): C 172.966 172.966 175.750 -2.784 RESID 48 (P): CA 60.865 60.865 61.993 -1.128 RESID 48 (P): CB 30.277 30.277 31.596 -1.319 RESID 49 (D): N 115.035 115.035 119.853 -4.818 RESID 49 (D): HA 4.444 4.444 4.515 -0.071 RESID 49 (D): C 175.634 175.634 175.682 -0.048 RESID 49 (D): CA 56.447 56.447 55.736 0.711 RESID 49 (D): CB 42.512 42.512 41.347 1.165 RESID 49 (D): H 8.502 8.502 8.324 0.178 RESID 50 (V): N 112.082 112.082 114.719 -2.637 RESID 50 (V): HA 4.280 4.280 4.654 -0.374 RESID 50 (V): C 171.454 171.454 173.192 -1.738 RESID 50 (V): CA 60.562 60.562 61.155 -0.593 RESID 50 (V): CB 34.636 34.636 34.816 -0.180 RESID 50 (V): H 7.173 7.173 7.039 0.134 RESID 51 (L): N 128.247 128.247 125.494 2.753 RESID 51 (L): HA 5.319 5.319 4.968 0.351 RESID 51 (L): C 173.104 173.104 174.678 -1.574 RESID 51 (L): CA 53.218 53.218 53.821 -0.603 RESID 51 (L): CB 46.506 46.506 46.257 0.249 RESID 51 (L): H 8.059 8.059 7.942 0.117 RESID 52 (L): N 128.407 128.407 123.724 4.683 RESID 52 (L): HA 5.501 5.501 4.944 0.557 RESID 52 (L): C 175.414 175.414 175.835 -0.421 RESID 52 (L): CA 54.323 54.323 54.351 -0.028 RESID 52 (L): CB 44.521 44.521 42.978 1.543 RESID 52 (L): H 9.242 9.242 8.982 0.260 RESID 53 (S): N 114.946 114.946 117.588 -2.642 RESID 53 (S): HA 5.595 5.595 4.505 1.090 RESID 53 (S): C 174.644 174.644 172.819 1.825 RESID 53 (S): CA 55.954 55.954 58.688 -2.733 RESID 53 (S): CB 66.473 66.473 64.626 1.847 RESID 53 (S): H 8.695 8.695 8.014 0.681 RESID 54 (D): N 128.341 128.341 124.013 4.328 RESID 54 (D): HA 5.325 5.325 5.413 -0.088 RESID 54 (D): C 176.816 176.816 176.563 0.253 RESID 54 (D): CA 54.493 54.493 52.681 1.812 RESID 54 (D): CB 42.328 42.328 43.657 -1.329 RESID 54 (D): H 7.886 7.886 8.023 -0.137 RESID 55 (I): N 121.229 121.229 126.605 -5.376 RESID 55 (I): HA 4.185 4.185 4.560 -0.375 RESID 55 (I): C 175.084 175.084 175.357 -0.273 RESID 55 (I): CA 61.542 61.542 60.420 1.122 RESID 55 (I): CB 39.029 39.029 36.169 2.860 RESID 55 (I): H 8.722 8.722 8.857 -0.135 RESID 56 (R): N 124.188 124.188 124.144 0.044 RESID 56 (R): HA 4.505 4.505 4.562 -0.057 RESID 56 (R): C 175.661 175.661 176.187 -0.526 RESID 56 (R): CA 55.441 55.441 56.233 -0.792 RESID 56 (R): CB 30.362 30.362 32.135 -1.773 RESID 56 (R): H 8.499 8.499 7.858 0.641 RESID 57 (M): N 122.581 122.581 120.310 2.271 RESID 57 (M): HA 4.821 4.821 5.037 -0.216 RESID 57 (M): CA 53.132 53.132 51.879 1.253 RESID 57 (M): CB 33.445 33.445 32.276 1.169 RESID 57 (M): H 7.956 7.956 7.803 0.153 RESID 58 (P): HA 4.393 4.393 4.439 -0.046 RESID 58 (P): C 177.806 177.806 178.336 -0.530 RESID 58 (P): CA 63.499 63.499 63.379 0.120 RESID 58 (P): CB 31.807 31.807 31.899 -0.092 RESID 59 (G): N 111.082 111.082 108.309 2.773 RESID 59 (G): C 173.626 173.626 175.502 -1.876 RESID 59 (G): CA 45.590 45.590 46.768 -1.178 RESID 59 (G): H 8.653 8.653 8.499 0.154 RESID 60 (M): N 120.052 120.052 122.957 -2.905 RESID 60 (M): HA 4.525 4.525 4.261 0.264 RESID 60 (M): C 173.956 173.956 176.671 -2.715 RESID 60 (M): CA 55.047 55.047 57.099 -2.052 RESID 60 (M): CB 34.506 34.506 32.952 1.554 RESID 60 (M): H 7.968 7.968 8.348 -0.380 RESID 61 (D): N 121.306 121.306 117.193 4.113 RESID 61 (D): HA 4.704 4.704 4.309 0.395 RESID 61 (D): C 176.761 176.761 177.039 -0.278 RESID 61 (D): CA 53.729 53.729 57.395 -3.667 RESID 61 (D): CB 41.069 41.069 39.914 1.155 RESID 61 (D): H 8.379 8.379 8.110 0.269 RESID 62 (G): N 110.874 110.874 105.352 5.522 RESID 62 (G): C 175.194 175.194 174.343 0.851 RESID 62 (G): CA 47.101 47.101 45.569 1.532 RESID 62 (G): H 8.707 8.707 8.319 0.388 RESID 63 (L): N 121.299 121.299 120.534 0.765 RESID 63 (L): HA 4.177 4.177 4.587 -0.410 RESID 63 (L): C 178.356 178.356 177.947 0.409 RESID 63 (L): CA 56.878 56.878 55.187 1.691 RESID 63 (L): CB 41.238 41.238 40.215 1.022 RESID 63 (L): H 8.045 8.045 7.961 0.084 RESID 64 (A): N 122.741 122.741 122.643 0.098 RESID 64 (A): HA 4.062 4.062 4.037 0.025 RESID 64 (A): C 180.556 180.556 178.550 2.006 RESID 64 (A): CA 54.615 54.615 55.240 -0.625 RESID 64 (A): CB 18.000 18.000 18.153 -0.153 RESID 64 (A): H 7.859 7.859 7.887 -0.028 RESID 65 (L): N 120.287 120.287 114.054 6.233 RESID 65 (L): HA 4.062 4.062 4.366 -0.304 RESID 65 (L): C 178.191 178.191 178.874 -0.683 RESID 65 (L): CA 58.019 58.019 56.775 1.244 RESID 65 (L): CB 41.238 41.238 41.897 -0.659 RESID 65 (L): H 8.022 8.022 7.402 0.620 RESID 66 (L): N 118.738 118.738 120.962 -2.224 RESID 66 (L): HA 3.858 3.858 3.956 -0.098 RESID 66 (L): C 178.631 178.631 178.801 -0.170 RESID 66 (L): CA 58.346 58.346 58.645 -0.299 RESID 66 (L): CB 41.238 41.238 41.662 -0.424 RESID 66 (L): H 8.101 8.101 7.792 0.309 RESID 67 (K): N 117.842 117.842 116.588 1.254 RESID 67 (K): HA 3.982 3.982 3.981 0.001 RESID 67 (K): C 179.263 179.263 179.075 0.188 RESID 67 (K): CA 59.797 59.797 58.983 0.814 RESID 67 (K): CB 32.207 32.207 31.870 0.337 RESID 67 (K): H 8.010 8.010 8.299 -0.289 RESID 68 (Q): N 118.875 118.875 117.219 1.656 RESID 68 (Q): HA 4.056 4.056 4.243 -0.187 RESID 68 (Q): C 179.071 179.071 177.715 1.356 RESID 68 (Q): CA 59.073 59.073 58.385 0.688 RESID 68 (Q): CB 28.611 28.611 28.906 -0.295 RESID 68 (Q): H 7.809 7.809 8.271 -0.462 RESID 69 (I): N 120.377 120.377 121.231 -0.854 RESID 69 (I): HA 3.530 3.530 3.962 -0.432 RESID 69 (I): C 177.421 177.421 178.186 -0.765 RESID 69 (I): CA 65.878 65.878 64.408 1.470 RESID 69 (I): CB 37.584 37.584 37.551 0.033 RESID 69 (I): H 8.481 8.481 7.740 0.741 RESID 70 (K): N 117.873 117.873 118.493 -0.620 RESID 70 (K): HA 3.960 3.960 4.165 -0.205 RESID 70 (K): C 178.053 178.053 177.505 0.548 RESID 70 (K): CA 57.088 57.088 58.391 -1.302 RESID 70 (K): CB 31.212 31.212 32.181 -0.969 RESID 70 (K): H 8.220 8.220 7.616 0.604 RESID 71 (Q): N 116.315 116.315 116.484 -0.169 RESID 71 (Q): HA 3.992 3.992 4.204 -0.212 RESID 71 (Q): C 177.366 177.366 177.586 -0.220 RESID 71 (Q): CA 58.190 58.190 57.440 0.750 RESID 71 (Q): CB 28.665 28.665 29.161 -0.496 RESID 71 (Q): H 7.601 7.601 7.346 0.255 RESID 72 (R): N 116.530 116.530 117.580 -1.050 RESID 72 (R): HA 4.030 4.030 4.174 -0.144 RESID 72 (R): C 175.826 175.826 175.481 0.345 RESID 72 (R): CA 57.222 57.222 56.705 0.517 RESID 72 (R): CB 31.802 31.802 32.067 -0.265 RESID 72 (R): H 7.301 7.301 8.091 -0.790 RESID 73 (H): N 116.755 116.755 117.298 -0.543 RESID 73 (H): HA 4.960 4.960 4.870 0.090 RESID 73 (H): CA 53.218 53.218 53.190 0.028 RESID 73 (H): CB 30.562 30.562 30.320 0.242 RESID 73 (H): H 8.331 8.331 7.765 0.566 RESID 74 (P): HA 4.499 4.499 4.428 0.071 RESID 74 (P): C 178.466 178.466 177.675 0.791 RESID 74 (P): CA 65.113 65.113 64.608 0.505 RESID 74 (P): CB 32.095 32.095 32.290 -0.195 RESID 75 (M): N 114.814 114.814 117.578 -2.764 RESID 75 (M): HA 4.567 4.567 4.302 0.265 RESID 75 (M): C 176.046 176.046 175.751 0.295 RESID 75 (M): CA 54.266 54.266 55.868 -1.602 RESID 75 (M): CB 31.288 31.288 32.352 -1.064 RESID 75 (M): H 8.623 8.623 7.707 0.916 RESID 76 (L): N 125.533 125.533 120.319 5.214 RESID 76 (L): HA 4.305 4.305 4.378 -0.073 RESID 76 (L): CA 53.112 53.112 51.607 1.505 RESID 76 (L): CB 43.685 43.685 42.428 1.257 RESID 76 (L): H 7.337 7.337 7.636 -0.299 RESID 77 (P): HA 4.446 4.446 4.488 -0.042 RESID 77 (P): C 174.974 174.974 175.518 -0.544 RESID 77 (P): CA 62.827 62.827 62.384 0.443 RESID 77 (P): CB 31.722 31.722 32.235 -0.513 RESID 78 (V): N 123.779 123.779 119.772 4.007 RESID 78 (V): HA 5.024 5.024 4.767 0.257 RESID 78 (V): C 175.441 175.441 175.483 -0.042 RESID 78 (V): CA 60.193 60.193 60.226 -0.033 RESID 78 (V): CB 34.294 34.294 36.176 -1.883 RESID 78 (V): H 8.317 8.317 8.027 0.290 RESID 79 (I): N 128.334 128.334 122.448 5.886 RESID 79 (I): HA 4.481 4.481 4.779 -0.298 RESID 79 (I): C 174.479 174.479 174.404 0.075 RESID 79 (I): CA 59.522 59.522 60.202 -0.680 RESID 79 (I): CB 39.963 39.963 42.235 -2.272 RESID 79 (I): H 9.292 9.292 8.885 0.407 RESID 80 (I): N 127.023 127.023 124.791 2.232 RESID 80 (I): HA 4.859 4.859 4.186 0.673 RESID 80 (I): C 175.029 175.029 175.439 -0.410 RESID 80 (I): CA 58.157 58.157 60.001 -1.844 RESID 80 (I): CB 37.944 37.944 36.951 0.993 RESID 80 (I): H 7.938 7.938 8.755 -0.817 RESID 81 (M): N 127.255 127.255 128.095 -0.840 RESID 81 (M): HA 5.521 5.521 5.140 0.381 RESID 81 (M): C 174.534 174.534 175.961 -1.427 RESID 81 (M): CA 53.513 53.513 55.675 -2.162 RESID 81 (M): CB 35.483 35.483 33.250 2.233 RESID 81 (M): H 8.801 8.801 8.421 0.380 RESID 82 (T): N 112.857 112.857 116.928 -4.071 RESID 82 (T): HA 4.914 4.914 4.239 0.674 RESID 82 (T): C 172.581 172.581 173.639 -1.058 RESID 82 (T): CA 59.561 59.561 61.816 -2.255 RESID 82 (T): CB 69.989 69.989 69.337 0.652 RESID 82 (T): H 7.623 7.623 8.445 -0.822 RESID 83 (A): N 129.541 129.541 123.451 6.090 RESID 83 (A): HA 4.708 4.708 3.793 0.915 RESID 83 (A): CA 52.538 52.538 53.218 -0.680 RESID 83 (A): CB 19.147 19.147 18.081 1.065 RESID 83 (A): H 9.149 9.149 7.889 1.260 RESID 84 (H): HA 4.272 4.272 4.217 0.055 RESID 84 (H): CA 59.700 59.700 55.785 3.915 RESID 84 (H): CB 30.018 30.018 28.718 1.300 RESID 85 (S): N 112.633 112.633 115.419 -2.786 RESID 85 (S): HA 4.198 4.198 4.140 0.058 RESID 85 (S): C 174.506 174.506 175.997 -1.491 RESID 85 (S): CA 59.823 59.823 61.219 -1.396 RESID 85 (S): CB 62.693 62.693 62.590 0.103 RESID 85 (S): H 8.224 8.224 8.747 -0.523 RESID 86 (D): N 120.886 120.886 121.508 -0.622 RESID 86 (D): HA 4.936 4.936 4.296 0.640 RESID 86 (D): C 175.881 175.881 178.467 -2.586 RESID 86 (D): CA 53.934 53.934 57.285 -3.351 RESID 86 (D): CB 42.003 42.003 40.503 1.500 RESID 86 (D): H 7.608 7.608 7.972 -0.364 RESID 87 (L): N 121.913 121.913 118.760 3.153 RESID 87 (L): HA 3.919 3.919 3.828 0.091 RESID 87 (L): C 177.586 177.586 177.957 -0.371 RESID 87 (L): CA 57.837 57.837 57.692 0.145 RESID 87 (L): CB 42.315 42.315 41.926 0.389 RESID 87 (L): H 7.498 7.498 7.976 -0.478 RESID 88 (D): N 117.621 117.621 118.772 -1.151 RESID 88 (D): HA 4.272 4.272 4.278 -0.006 RESID 88 (D): C 178.246 178.246 177.351 0.895 RESID 88 (D): CA 56.810 56.810 57.665 -0.855 RESID 88 (D): CB 40.134 40.134 40.803 -0.669 RESID 88 (D): H 8.322 8.322 7.904 0.418 RESID 89 (A): N 122.874 122.874 119.442 3.432 RESID 89 (A): HA 4.094 4.094 4.407 -0.313 RESID 89 (A): C 179.346 179.346 178.687 0.659 RESID 89 (A): CA 54.153 54.153 54.075 0.078 RESID 89 (A): CB 18.261 18.261 18.679 -0.418 RESID 89 (A): H 7.838 7.838 7.379 0.459 RESID 90 (A): N 121.673 121.673 121.144 0.529 RESID 90 (A): HA 3.933 3.933 4.221 -0.288 RESID 90 (A): C 178.686 178.686 179.824 -1.138 RESID 90 (A): CA 54.663 54.663 53.792 0.871 RESID 90 (A): CB 18.382 18.382 18.561 -0.179 RESID 90 (A): H 7.896 7.896 7.612 0.284 RESID 91 (V): N 117.749 117.749 118.981 -1.232 RESID 91 (V): HA 3.612 3.612 3.935 -0.323 RESID 91 (V): C 178.411 178.411 177.119 1.292 RESID 91 (V): CA 65.181 65.181 66.946 -1.765 RESID 91 (V): CB 31.637 31.637 32.027 -0.390 RESID 91 (V): H 8.098 8.098 8.437 -0.339 RESID 92 (S): N 114.942 114.942 113.514 1.428 RESID 92 (S): HA 4.231 4.231 4.450 -0.219 RESID 92 (S): C 175.826 175.826 175.644 0.182 RESID 92 (S): CA 60.649 60.649 59.734 0.915 RESID 92 (S): CB 63.063 63.063 64.388 -1.325 RESID 92 (S): H 7.825 7.825 8.104 -0.279 RESID 93 (A): N 122.580 122.580 124.159 -1.579 RESID 93 (A): HA 4.057 4.057 4.229 -0.172 RESID 93 (A): C 178.906 178.906 179.416 -0.510 RESID 93 (A): CA 54.317 54.317 54.585 -0.268 RESID 93 (A): CB 18.297 18.297 18.584 -0.287 RESID 93 (A): H 7.861 7.861 7.648 0.213 RESID 94 (Y): N 118.447 118.447 120.401 -1.954 RESID 94 (Y): HA 4.492 4.492 4.248 0.244 RESID 94 (Y): C 177.393 177.393 177.626 -0.233 RESID 94 (Y): CA 59.251 59.251 59.970 -0.719 RESID 94 (Y): CB 38.434 38.434 38.158 0.276 RESID 94 (Y): H 8.150 8.150 8.008 0.142 RESID 95 (Q): N 119.787 119.787 115.824 3.963 RESID 95 (Q): HA 4.043 4.043 4.004 0.039 RESID 95 (Q): C 176.981 176.981 176.431 0.550 RESID 95 (Q): CA 57.466 57.466 56.782 0.684 RESID 95 (Q): CB 28.089 28.089 27.779 0.311 RESID 95 (Q): H 8.271 8.271 7.998 0.273 RESID 96 (Q): N 117.878 117.878 118.806 -0.928 RESID 96 (Q): HA 4.345 4.345 4.192 0.153 RESID 96 (Q): C 175.854 175.854 175.692 0.162 RESID 96 (Q): CA 56.171 56.171 56.259 -0.088 RESID 96 (Q): CB 28.475 28.475 28.305 0.170 RESID 96 (Q): H 7.944 7.944 7.627 0.317 RESID 97 (G): N 106.670 106.670 104.394 2.276 RESID 97 (G): C 174.231 174.231 173.096 1.135 RESID 97 (G): CA 45.486 45.486 44.660 0.826 RESID 97 (G): H 7.949 7.949 7.243 0.706 RESID 98 (A): N 122.898 122.898 120.430 2.468 RESID 98 (A): HA 4.375 4.375 4.411 -0.036 RESID 98 (A): C 175.991 175.991 175.541 0.450 RESID 98 (A): CA 52.168 52.168 49.975 2.193 RESID 98 (A): CB 18.969 18.969 20.458 -1.489 RESID 98 (A): H 7.808 7.808 7.061 0.747 RESID 99 (F): N 123.484 123.484 119.130 4.354 RESID 99 (F): HA 4.350 4.350 4.419 -0.069 RESID 99 (F): CA 59.456 59.456 57.622 1.834 RESID 99 (F): CB 40.440 40.440 41.267 -0.827 RESID 99 (F): H 7.704 7.704 8.290 -0.586 RESID 100 (D): HA 4.504 4.504 3.906 0.598 RESID 100 (D): CA 52.482 52.482 54.330 -1.848 RESID 100 (D): CB 44.200 44.200 40.336 3.865 RESID 101 (Y): N 118.148 118.148 120.832 -2.684 RESID 101 (Y): HA 5.448 5.448 4.486 0.962 RESID 101 (Y): C 173.159 173.159 174.682 -1.523 RESID 101 (Y): CA 55.987 55.987 56.649 -0.662 RESID 101 (Y): CB 41.898 41.898 38.908 2.990 RESID 101 (Y): H 9.546 9.546 7.438 2.108 RESID 102 (L): N 124.100 124.100 119.959 4.141 RESID 102 (L): HA 4.720 4.720 5.043 -0.323 RESID 102 (L): CA 50.499 50.499 51.623 -1.124 RESID 102 (L): CB 45.061 45.061 45.247 -0.186 RESID 102 (L): H 8.901 8.901 8.199 0.702 RESID 103 (P): HA 4.893 4.893 4.604 0.289 RESID 103 (P): C 175.524 175.524 175.773 -0.249 RESID 103 (P): CA 61.885 61.885 62.575 -0.691 RESID 103 (P): CB 31.807 31.807 32.761 -0.954 RESID 104 (K): N 118.848 118.848 121.699 -2.851 RESID 104 (K): HA 4.513 4.513 4.782 -0.269 RESID 104 (K): CA 53.218 53.218 53.438 -0.220 RESID 104 (K): CB 34.744 34.744 33.468 1.276 RESID 104 (K): H 8.279 8.279 8.194 0.085 RESID 105 (P): HA 4.299 4.299 4.341 -0.042 RESID 105 (P): C 175.001 175.001 175.570 -0.569 RESID 105 (P): CA 62.394 62.394 62.761 -0.367 RESID 105 (P): CB 34.095 34.095 32.225 1.870 RESID 106 (F): N 116.607 116.607 114.582 2.025 RESID 106 (F): HA 5.170 5.170 4.799 0.371 RESID 106 (F): C 175.221 175.221 174.287 0.934 RESID 106 (F): CA 53.435 53.435 55.658 -2.223 RESID 106 (F): CB 40.400 40.400 40.287 0.113 RESID 106 (F): H 7.457 7.457 7.465 -0.008 RESID 107 (D): N 122.214 122.214 122.956 -0.742 RESID 107 (D): HA 4.832 4.832 5.010 -0.178 RESID 107 (D): C 177.778 177.778 176.598 1.180 RESID 107 (D): CA 53.242 53.242 54.027 -0.785 RESID 107 (D): CB 42.597 42.597 41.291 1.306 RESID 107 (D): H 9.022 9.022 8.679 0.343 RESID 108 (I): N 127.706 127.706 124.869 2.837 RESID 108 (I): HA 3.965 3.965 3.754 0.211 RESID 108 (I): C 176.046 176.046 177.116 -1.070 RESID 108 (I): CA 62.989 62.989 65.068 -2.079 RESID 108 (I): CB 37.754 37.754 38.016 -0.262 RESID 108 (I): H 8.860 8.860 8.821 0.039 RESID 109 (D): N 120.058 120.058 119.016 1.042 RESID 109 (D): HA 4.388 4.388 4.372 0.016 RESID 109 (D): C 179.786 179.786 179.250 0.536 RESID 109 (D): CA 57.494 57.494 57.570 -0.076 RESID 109 (D): CB 40.054 40.054 39.785 0.269 RESID 109 (D): H 8.079 8.079 8.655 -0.576 RESID 110 (E): N 121.559 121.559 119.357 2.202 RESID 110 (E): HA 4.068 4.068 4.250 -0.182 RESID 110 (E): C 179.043 179.043 178.552 0.491 RESID 110 (E): CA 58.826 58.826 58.200 0.626 RESID 110 (E): CB 29.343 29.343 30.089 -0.746 RESID 110 (E): H 8.012 8.012 8.039 -0.027 RESID 111 (A): N 122.267 122.267 123.459 -1.192 RESID 111 (A): HA 3.754 3.754 3.996 -0.242 RESID 111 (A): C 178.493 178.493 179.555 -1.062 RESID 111 (A): CA 55.172 55.172 55.176 -0.004 RESID 111 (A): CB 18.382 18.382 18.235 0.146 RESID 111 (A): H 7.897 7.897 8.097 -0.200 RESID 112 (V): N 116.527 116.527 118.164 -1.637 RESID 112 (V): HA 3.167 3.167 3.553 -0.386 RESID 112 (V): C 177.201 177.201 177.925 -0.724 RESID 112 (V): CA 67.145 67.145 66.559 0.586 RESID 112 (V): CB 31.552 31.552 31.640 -0.088 RESID 112 (V): H 8.018 8.018 8.443 -0.425 RESID 113 (A): N 119.895 119.895 120.931 -1.036 RESID 113 (A): HA 4.138 4.138 4.246 -0.108 RESID 113 (A): CA 54.832 54.832 54.353 0.479 RESID 113 (A): CB 17.872 17.872 18.534 -0.662 RESID 113 (A): H 7.673 7.673 7.462 0.211 RESID 114 (L): N 120.650 120.650 120.254 0.396 RESID 114 (L): HA 4.083 4.083 4.182 -0.099 RESID 114 (L): C 178.466 178.466 178.169 0.297 RESID 114 (L): CA 58.020 58.020 57.559 0.462 RESID 114 (L): CB 41.833 41.833 42.066 -0.233 RESID 114 (L): H 7.840 7.840 7.652 0.188 RESID 115 (V): N 119.480 119.480 117.131 2.349 RESID 115 (V): HA 3.212 3.212 3.696 -0.484 RESID 115 (V): C 177.448 177.448 177.044 0.404 RESID 115 (V): CA 67.201 67.201 65.049 2.152 RESID 115 (V): CB 30.672 30.672 31.687 -1.015 RESID 115 (V): H 7.824 7.824 7.653 0.171 RESID 116 (E): N 117.473 117.473 120.555 -3.082 RESID 116 (E): HA 3.789 3.789 3.880 -0.091 RESID 116 (E): C 179.566 179.566 178.724 0.842 RESID 116 (E): CA 59.930 59.930 59.959 -0.029 RESID 116 (E): CB 29.096 29.096 29.518 -0.422 RESID 116 (E): H 8.465 8.465 7.520 0.945 RESID 117 (R): N 120.128 120.128 117.218 2.910 RESID 117 (R): HA 4.064 4.064 4.222 -0.158 RESID 117 (R): C 178.438 178.438 177.251 1.187 RESID 117 (R): CA 59.278 59.278 58.430 0.848 RESID 117 (R): CB 30.277 30.277 29.866 0.412 RESID 117 (R): H 8.012 8.012 7.763 0.249 RESID 118 (A): N 122.270 122.270 121.647 0.623 RESID 118 (A): HA 3.456 3.456 4.120 -0.664 RESID 118 (A): C 178.741 178.741 179.016 -0.275 RESID 118 (A): CA 54.578 54.578 53.959 0.619 RESID 118 (A): CB 18.158 18.158 19.482 -1.324 RESID 118 (A): H 7.958 7.958 7.668 0.290 RESID 119 (I): N 115.269 115.269 116.244 -0.975 RESID 119 (I): HA 3.728 3.728 4.132 -0.404 RESID 119 (I): C 177.366 177.366 177.211 0.155 RESID 119 (I): CA 63.669 63.669 63.365 0.304 RESID 119 (I): CB 37.798 37.798 38.206 -0.408 RESID 119 (I): H 7.753 7.753 8.071 -0.318 RESID 120 (S): N 115.135 115.135 113.284 1.851 RESID 120 (S): HA 4.275 4.275 4.432 -0.157 RESID 120 (S): C 175.084 175.084 174.714 0.370 RESID 120 (S): CA 59.816 59.816 59.613 0.203 RESID 120 (S): CB 63.380 63.380 62.498 0.882 RESID 120 (S): H 7.816 7.816 8.285 -0.469 RESID 121 (H): N 119.908 119.908 122.042 -2.134 RESID 121 (H): HA 4.422 4.422 4.473 -0.051 RESID 121 (H): C 175.029 175.029 175.521 -0.492 RESID 121 (H): CA 57.236 57.236 58.869 -1.633 RESID 121 (H): CB 29.428 29.428 30.792 -1.364 RESID 121 (H): H 7.910 7.910 7.595 0.315 RESID 122 (Y): N 118.880 118.880 114.371 4.509 RESID 122 (Y): HA 4.426 4.426 4.749 -0.323 RESID 122 (Y): C 175.276 175.276 174.942 0.334 RESID 122 (Y): CA 58.449 58.449 57.075 1.374 RESID 122 (Y): CB 38.604 38.604 38.594 0.010 RESID 122 (Y): H 7.766 7.766 8.061 -0.295 RESID 123 (Q): N 121.479 121.479 117.947 3.532 RESID 123 (Q): HA 4.270 4.270 4.102 0.168 RESID 123 (Q): C 174.534 174.534 175.535 -1.001 RESID 123 (Q): CA 55.512 55.512 55.664 -0.152 RESID 123 (Q): CB 29.768 29.768 30.064 -0.296 RESID 123 (Q): H 7.878 7.878 7.367 0.511 N HA C CA CB H RESID 3 (R): -4.361 -0.107 0.951 -0.112 -1.166 0.500 RESID 4 (G): -4.474 ----- -3.728 -0.529 ----- -0.716 RESID 5 (I): 1.528 0.609 0.734 -1.032 1.927 2.300 RESID 6 (V): 1.362 0.210 -1.074 -0.986 1.507 1.256 RESID 7 (W): -2.103 1.110 -0.735 -1.442 3.057 0.217 RESID 8 (V): -1.703 0.435 -0.909 -0.724 1.268 -0.710 RESID 9 (V): 2.323 0.365 -0.987 -0.654 0.619 0.544 RESID 10 (D): -0.150 -0.381 -0.356 2.531 0.523 -0.010 RESID 11 (D): 9.449 -0.311 0.476 2.065 0.404 0.411 RESID 12 (D): 2.593 -0.325 1.252 -0.204 -3.329 1.765 RESID 13 (S): 5.191 -0.478 0.153 -1.093 -0.552 0.037 RESID 14 (S): 2.873 0.016 0.335 -0.138 -0.260 -0.351 RESID 15 (I): 3.812 -0.092 0.630 -1.907 -1.476 -0.733 RESID 16 (R): -3.512 -0.616 -1.057 2.677 0.585 0.010 RESID 17 (W): -6.453 0.178 ----- -1.573 -0.257 -0.840 RESID 18 (V): 0.931 0.850 1.373 0.314 1.125 0.513 RESID 19 (L): 2.258 -0.082 -1.213 0.799 0.301 0.571 RESID 20 (E): -0.106 -0.157 -0.038 1.395 -0.901 0.430 RESID 21 (R): -2.289 -0.039 1.289 -0.346 0.642 -0.821 RESID 22 (A): -0.065 0.064 1.328 -0.079 1.115 0.424 RESID 23 (L): 0.579 -0.274 -0.061 1.769 -2.299 1.328 RESID 24 (A): 0.223 0.582 4.492 0.368 -0.928 0.211 RESID 25 (G): 1.596 ----- 0.147 1.450 ----- 0.058 RESID 26 (A): -1.906 -0.094 -0.867 0.419 -1.354 -0.126 RESID 27 (G): -0.438 ----- 0.636 0.141 ----- -0.753 RESID 28 (L): 1.502 -0.368 -0.404 1.397 -2.935 0.429 RESID 29 (T): 1.839 -0.260 -0.496 0.259 -0.864 -0.075 RESID 30 (C): 6.541 0.667 -0.084 0.249 -0.144 0.489 RESID 31 (T): 2.173 0.038 -0.878 0.153 0.391 0.137 RESID 32 (T): -1.163 0.424 -0.475 -1.051 0.746 0.227 RESID 33 (F): -3.420 -0.021 -0.251 -0.096 1.179 0.528 RESID 34 (E): 2.649 -0.478 -0.359 0.393 0.320 0.393 RESID 35 (N): -8.463 -0.133 -1.297 0.262 1.768 -0.760 RESID 36 (G): -5.073 ----- -0.593 -0.055 ----- -0.106 RESID 37 (N): 1.794 -0.169 1.899 1.046 -0.753 -0.210 RESID 38 (E): 0.458 -0.133 1.469 0.225 0.663 0.060 RESID 39 (V): 0.308 -0.369 -1.149 1.154 -0.317 -0.113 RESID 40 (L): -1.588 -0.064 1.414 -0.220 -0.233 0.022 RESID 41 (A): 0.058 0.008 0.982 0.183 -0.067 -0.272 RESID 42 (A): 0.396 0.150 -0.046 0.616 1.458 0.402 RESID 43 (L): -0.098 1.087 -2.074 -2.147 1.451 0.398 RESID 44 (A): -0.405 0.072 0.159 0.116 0.120 -0.493 RESID 45 (S): -4.663 0.298 -1.319 -1.341 1.246 -0.250 RESID 46 (K): 3.687 0.043 -2.208 -0.571 3.191 0.408 RESID 47 (T): -7.375 0.251 ----- -4.136 2.144 -0.304 RESID 48 (P): ----- -0.002 -2.784 -1.128 -1.319 ----- RESID 49 (D): -4.818 -0.071 -0.048 0.711 1.165 0.178 RESID 50 (V): -2.637 -0.374 -1.738 -0.593 -0.180 0.134 RESID 51 (L): 2.753 0.351 -1.574 -0.603 0.249 0.117 RESID 52 (L): 4.683 0.557 -0.421 -0.028 1.543 0.260 RESID 53 (S): -2.642 1.090 1.825 -2.733 1.847 0.681 RESID 54 (D): 4.328 -0.088 0.253 1.812 -1.329 -0.137 RESID 55 (I): -5.376 -0.375 -0.273 1.122 2.860 -0.135 RESID 56 (R): 0.044 -0.057 -0.526 -0.792 -1.773 0.641 RESID 57 (M): 2.271 -0.216 ----- 1.253 1.169 0.153 RESID 58 (P): ----- -0.046 -0.530 0.120 -0.092 ----- RESID 59 (G): 2.773 ----- -1.876 -1.178 ----- 0.154 RESID 60 (M): -2.905 0.264 -2.715 -2.052 1.554 -0.380 RESID 61 (D): 4.113 0.395 -0.278 -3.667 1.155 0.269 RESID 62 (G): 5.522 ----- 0.851 1.532 ----- 0.388 RESID 63 (L): 0.765 -0.410 0.409 1.691 1.022 0.084 RESID 64 (A): 0.098 0.025 2.006 -0.625 -0.153 -0.028 RESID 65 (L): 6.233 -0.304 -0.683 1.244 -0.659 0.620 RESID 66 (L): -2.224 -0.098 -0.170 -0.299 -0.424 0.309 RESID 67 (K): 1.254 0.001 0.188 0.814 0.337 -0.289 RESID 68 (Q): 1.656 -0.187 1.356 0.688 -0.295 -0.462 RESID 69 (I): -0.854 -0.432 -0.765 1.470 0.033 0.741 RESID 70 (K): -0.620 -0.205 0.548 -1.302 -0.969 0.604 RESID 71 (Q): -0.169 -0.212 -0.220 0.750 -0.496 0.255 RESID 72 (R): -1.050 -0.144 0.345 0.517 -0.265 -0.790 RESID 73 (H): -0.543 0.090 ----- 0.028 0.242 0.566 RESID 74 (P): ----- 0.071 0.791 0.505 -0.195 ----- RESID 75 (M): -2.764 0.265 0.295 -1.602 -1.064 0.916 RESID 76 (L): 5.214 -0.073 ----- 1.505 1.257 -0.299 RESID 77 (P): ----- -0.042 -0.544 0.443 -0.513 ----- RESID 78 (V): 4.007 0.257 -0.042 -0.033 -1.883 0.290 RESID 79 (I): 5.886 -0.298 0.075 -0.680 -2.272 0.407 RESID 80 (I): 2.232 0.673 -0.410 -1.844 0.993 -0.817 RESID 81 (M): -0.840 0.381 -1.427 -2.162 2.233 0.380 RESID 82 (T): -4.071 0.674 -1.058 -2.255 0.652 -0.822 RESID 83 (A): 6.090 0.915 ----- -0.680 1.065 1.260 RESID 84 (H): ----- 0.055 ----- 3.915 1.300 ----- RESID 85 (S): -2.786 0.058 -1.491 -1.396 0.103 -0.523 RESID 86 (D): -0.622 0.640 -2.586 -3.351 1.500 -0.364 RESID 87 (L): 3.153 0.091 -0.371 0.145 0.389 -0.478 RESID 88 (D): -1.151 -0.006 0.895 -0.855 -0.669 0.418 RESID 89 (A): 3.432 -0.313 0.659 0.078 -0.418 0.459 RESID 90 (A): 0.529 -0.288 -1.138 0.871 -0.179 0.284 RESID 91 (V): -1.232 -0.323 1.292 -1.765 -0.390 -0.339 RESID 92 (S): 1.428 -0.219 0.182 0.915 -1.325 -0.279 RESID 93 (A): -1.579 -0.172 -0.510 -0.268 -0.287 0.213 RESID 94 (Y): -1.954 0.244 -0.233 -0.719 0.276 0.142 RESID 95 (Q): 3.963 0.039 0.550 0.684 0.311 0.273 RESID 96 (Q): -0.928 0.153 0.162 -0.088 0.170 0.317 RESID 97 (G): 2.276 ----- 1.135 0.826 ----- 0.706 RESID 98 (A): 2.468 -0.036 0.450 2.193 -1.489 0.747 RESID 99 (F): 4.354 -0.069 ----- 1.834 -0.827 -0.586 RESID 100 (D): ----- 0.598 ----- -1.848 3.865 ----- RESID 101 (Y): -2.684 0.962 -1.523 -0.662 2.990 2.108 RESID 102 (L): 4.141 -0.323 ----- -1.124 -0.186 0.702 RESID 103 (P): ----- 0.289 -0.249 -0.691 -0.954 ----- RESID 104 (K): -2.851 -0.269 ----- -0.220 1.276 0.085 RESID 105 (P): ----- -0.042 -0.569 -0.367 1.870 ----- RESID 106 (F): 2.025 0.371 0.934 -2.223 0.113 -0.008 RESID 107 (D): -0.742 -0.178 1.180 -0.785 1.306 0.343 RESID 108 (I): 2.837 0.211 -1.070 -2.079 -0.262 0.039 RESID 109 (D): 1.042 0.016 0.536 -0.076 0.269 -0.576 RESID 110 (E): 2.202 -0.182 0.491 0.626 -0.746 -0.027 RESID 111 (A): -1.192 -0.242 -1.062 -0.004 0.146 -0.200 RESID 112 (V): -1.637 -0.386 -0.724 0.586 -0.088 -0.425 RESID 113 (A): -1.036 -0.108 ----- 0.479 -0.662 0.211 RESID 114 (L): 0.396 -0.099 0.297 0.462 -0.233 0.188 RESID 115 (V): 2.349 -0.484 0.404 2.152 -1.015 0.171 RESID 116 (E): -3.082 -0.091 0.842 -0.029 -0.422 0.945 RESID 117 (R): 2.910 -0.158 1.187 0.848 0.412 0.249 RESID 118 (A): 0.623 -0.664 -0.275 0.619 -1.324 0.290 RESID 119 (I): -0.975 -0.404 0.155 0.304 -0.408 -0.318 RESID 120 (S): 1.851 -0.157 0.370 0.203 0.882 -0.469 RESID 121 (H): -2.134 -0.051 -0.492 -1.633 -1.364 0.315 RESID 122 (Y): 4.509 -0.323 0.334 1.374 0.010 -0.295 RESID 123 (Q): 3.532 0.168 -1.001 -0.152 -0.296 0.511 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 113 Average Difference: -0.426 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 129 Average Difference: -0.044 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 109 Average Difference: 0.122 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 122 Average Difference: 0.093 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 115 Average Difference: -0.178 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 113 Average Difference: -0.146 +/- 0.568 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.163 0.270 RESID 2 (Q): CA 55.564 55.564 56.896 -1.332 RESID 2 (Q): CB 29.600 29.600 28.546 1.054 RESID 3 (R): N 121.252 121.252 118.502 2.750 RESID 3 (R): HA 4.365 4.365 4.469 -0.104 RESID 3 (R): C 175.634 175.634 174.713 0.921 RESID 3 (R): CA 55.991 55.991 55.537 0.454 RESID 3 (R): CB 31.297 31.297 31.150 0.147 RESID 3 (R): H 8.429 8.429 8.140 0.289 RESID 4 (G): N 107.663 107.663 109.454 -1.791 RESID 4 (G): C 171.041 171.041 173.456 -2.415 RESID 4 (G): CA 45.316 45.316 45.075 0.241 RESID 4 (G): H 7.963 7.963 7.752 0.211 RESID 5 (I): N 122.603 122.603 125.451 -2.848 RESID 5 (I): HA 4.699 4.699 4.065 0.634 RESID 5 (I): C 175.359 175.359 175.105 0.254 RESID 5 (I): CA 60.610 60.610 61.680 -1.070 RESID 5 (I): CB 39.576 39.576 39.531 0.045 RESID 5 (I): H 9.610 9.610 8.069 1.541 RESID 6 (V): N 127.905 127.905 124.041 3.864 RESID 6 (V): HA 4.812 4.812 5.042 -0.230 RESID 6 (V): C 174.204 174.204 175.431 -1.227 RESID 6 (V): CA 59.559 59.559 60.299 -0.740 RESID 6 (V): CB 34.526 34.526 34.124 0.402 RESID 6 (V): H 9.090 9.090 8.025 1.065 RESID 7 (W): N 127.467 127.467 128.067 -0.600 RESID 7 (W): HA 6.454 6.454 5.125 1.329 RESID 7 (W): C 175.056 175.056 175.177 -0.121 RESID 7 (W): CA 52.878 52.878 54.511 -1.633 RESID 7 (W): CB 33.134 33.134 31.214 1.920 RESID 7 (W): H 8.497 8.497 8.266 0.231 RESID 8 (V): N 122.068 122.068 121.334 0.734 RESID 8 (V): HA 5.086 5.086 4.459 0.627 RESID 8 (V): C 173.874 173.874 173.874 0.000 RESID 8 (V): CA 60.486 60.486 61.667 -1.181 RESID 8 (V): CB 35.715 35.715 34.179 1.536 RESID 8 (V): H 8.583 8.583 9.213 -0.630 RESID 9 (V): N 127.733 127.733 125.574 2.159 RESID 9 (V): HA 4.961 4.961 4.545 0.416 RESID 9 (V): C 173.131 173.131 173.404 -0.273 RESID 9 (V): CA 59.675 59.675 60.781 -1.106 RESID 9 (V): CB 32.911 32.911 32.813 0.098 RESID 9 (V): H 9.107 9.107 8.692 0.415 RESID 10 (D): N 124.306 124.306 127.761 -3.455 RESID 10 (D): HA 4.569 4.569 4.988 -0.419 RESID 10 (D): C 175.029 175.029 174.806 0.223 RESID 10 (D): CA 54.747 54.747 53.291 1.456 RESID 10 (D): CB 44.109 44.109 44.936 -0.827 RESID 10 (D): H 7.775 7.775 8.347 -0.572 RESID 11 (D): N 126.714 126.714 119.381 7.333 RESID 11 (D): HA 4.535 4.535 4.781 -0.246 RESID 11 (D): C 175.689 175.689 175.062 0.627 RESID 11 (D): CA 55.718 55.718 54.646 1.072 RESID 11 (D): CB 42.074 42.074 41.666 0.408 RESID 11 (D): H 9.033 9.033 8.728 0.305 RESID 12 (D): N 121.877 121.877 118.873 3.004 RESID 12 (D): HA 4.646 4.646 4.950 -0.304 RESID 12 (D): C 177.036 177.036 176.103 0.933 RESID 12 (D): CA 53.303 53.303 53.358 -0.055 RESID 12 (D): CB 41.164 41.164 43.765 -2.601 RESID 12 (D): H 9.570 9.570 7.980 1.590 RESID 13 (S): N 123.799 123.799 118.852 4.947 RESID 13 (S): HA 3.761 3.761 4.250 -0.489 RESID 13 (S): C 176.156 176.156 175.910 0.246 RESID 13 (S): CA 61.186 61.186 61.831 -0.645 RESID 13 (S): CB 62.749 62.749 63.289 -0.540 RESID 13 (S): H 8.850 8.850 8.851 -0.001 RESID 14 (S): N 119.123 119.123 116.693 2.430 RESID 14 (S): HA 4.361 4.361 4.340 0.021 RESID 14 (S): C 176.404 176.404 176.367 0.037 RESID 14 (S): CA 61.730 61.730 61.118 0.612 RESID 14 (S): CB 62.548 62.548 62.815 -0.266 RESID 14 (S): H 8.531 8.531 8.783 -0.252 RESID 15 (I): N 123.637 123.637 120.779 2.858 RESID 15 (I): HA 3.945 3.945 3.951 -0.006 RESID 15 (I): C 177.861 177.861 177.846 0.015 RESID 15 (I): CA 61.200 61.200 62.773 -1.573 RESID 15 (I): CB 35.886 35.886 37.289 -1.403 RESID 15 (I): H 7.206 7.206 8.101 -0.895 RESID 16 (R): N 116.694 116.694 119.942 -3.248 RESID 16 (R): HA 3.723 3.723 4.454 -0.731 RESID 16 (R): C 177.448 177.448 178.519 -1.071 RESID 16 (R): CA 61.573 61.573 58.596 2.977 RESID 16 (R): CB 30.447 30.447 29.975 0.472 RESID 16 (R): H 7.562 7.562 7.288 0.274 RESID 17 (W): N 116.848 116.848 123.347 -6.499 RESID 17 (W): HA 4.471 4.471 4.334 0.137 RESID 17 (W): CA 60.440 60.440 61.987 -1.547 RESID 17 (W): CB 29.292 29.292 29.697 -0.405 RESID 17 (W): H 8.005 8.005 8.731 -0.726 RESID 18 (V): N 116.964 116.964 116.137 0.827 RESID 18 (V): HA 3.675 3.675 2.897 0.778 RESID 18 (V): C 179.181 179.181 177.811 1.370 RESID 18 (V): CA 65.708 65.708 65.455 0.253 RESID 18 (V): CB 31.637 31.637 30.591 1.046 RESID 18 (V): H 8.110 8.110 7.675 0.435 RESID 19 (L): N 120.186 120.186 117.830 2.356 RESID 19 (L): HA 4.075 4.075 4.207 -0.132 RESID 19 (L): C 177.778 177.778 178.863 -1.085 RESID 19 (L): CA 57.822 57.822 56.807 1.015 RESID 19 (L): CB 41.781 41.781 41.582 0.199 RESID 19 (L): H 8.073 8.073 7.444 0.629 RESID 20 (E): N 120.193 120.193 120.600 -0.407 RESID 20 (E): HA 3.941 3.941 4.213 -0.272 RESID 20 (E): C 178.603 178.603 178.795 -0.192 RESID 20 (E): CA 60.610 60.610 58.812 1.798 RESID 20 (E): CB 29.088 29.088 29.826 -0.738 RESID 20 (E): H 8.387 8.387 7.837 0.550 RESID 21 (R): N 116.076 116.076 118.719 -2.643 RESID 21 (R): HA 3.893 3.893 3.911 -0.018 RESID 21 (R): C 179.676 179.676 178.287 1.389 RESID 21 (R): CA 58.449 58.449 58.798 -0.349 RESID 21 (R): CB 29.853 29.853 29.155 0.698 RESID 21 (R): H 7.602 7.602 8.327 -0.725 RESID 22 (A): N 122.405 122.405 122.045 0.360 RESID 22 (A): HA 4.097 4.097 4.037 0.060 RESID 22 (A): C 180.501 180.501 178.958 1.543 RESID 22 (A): CA 54.578 54.578 54.569 0.009 RESID 22 (A): CB 19.232 19.232 18.112 1.120 RESID 22 (A): H 7.992 7.992 7.463 0.529 RESID 23 (L): N 118.026 118.026 117.470 0.556 RESID 23 (L): HA 4.001 4.001 4.170 -0.169 RESID 23 (L): C 178.878 178.878 178.626 0.252 RESID 23 (L): CA 57.721 57.721 55.725 1.996 RESID 23 (L): CB 39.655 39.655 41.919 -2.264 RESID 23 (L): H 8.825 8.825 8.103 0.722 RESID 24 (A): N 122.159 122.159 122.294 -0.135 RESID 24 (A): HA 4.633 4.633 4.038 0.595 RESID 24 (A): C 183.141 183.141 178.888 4.253 RESID 24 (A): CA 54.747 54.747 54.566 0.181 RESID 24 (A): CB 17.702 17.702 18.528 -0.826 RESID 24 (A): H 8.125 8.125 8.167 -0.042 RESID 25 (G): N 106.891 106.891 105.226 1.665 RESID 25 (G): C 174.286 174.286 174.176 0.110 RESID 25 (G): CA 46.421 46.421 44.894 1.527 RESID 25 (G): H 7.870 7.870 7.806 0.064 RESID 26 (A): N 121.819 121.819 123.577 -1.758 RESID 26 (A): HA 4.499 4.499 4.572 -0.073 RESID 26 (A): C 176.953 176.953 177.718 -0.765 RESID 26 (A): CA 51.519 51.519 51.334 0.185 RESID 26 (A): CB 18.722 18.722 20.027 -1.305 RESID 26 (A): H 7.285 7.285 7.302 -0.017 RESID 27 (G): N 106.197 106.197 105.761 0.436 RESID 27 (G): C 173.956 173.956 173.574 0.382 RESID 27 (G): CA 45.316 45.316 44.932 0.384 RESID 27 (G): H 7.824 7.824 8.405 -0.581 RESID 28 (L): N 120.291 120.291 119.454 0.837 RESID 28 (L): HA 4.575 4.575 4.722 -0.147 RESID 28 (L): C 175.881 175.881 176.264 -0.383 RESID 28 (L): CA 53.643 53.643 53.703 -0.060 RESID 28 (L): CB 42.485 42.485 43.484 -0.999 RESID 28 (L): H 7.678 7.678 7.194 0.484 RESID 29 (T): N 118.040 118.040 116.463 1.577 RESID 29 (T): HA 4.335 4.335 4.344 -0.009 RESID 29 (T): C 173.186 173.186 173.584 -0.398 RESID 29 (T): CA 62.479 62.479 63.092 -0.612 RESID 29 (T): CB 69.465 69.465 69.769 -0.304 RESID 29 (T): H 8.527 8.527 8.455 0.072 RESID 30 (C): N 128.387 128.387 122.952 5.435 RESID 30 (C): HA 5.943 5.943 5.507 0.436 RESID 30 (C): C 173.846 173.846 174.352 -0.506 RESID 30 (C): CA 56.362 56.362 57.952 -1.590 RESID 30 (C): CB 29.480 29.480 31.178 -1.698 RESID 30 (C): H 8.968 8.968 8.587 0.381 RESID 31 (T): N 126.481 126.481 123.961 2.520 RESID 31 (T): HA 4.433 4.433 4.462 -0.029 RESID 31 (T): C 172.609 172.609 173.303 -0.694 RESID 31 (T): CA 61.951 61.951 61.683 0.268 RESID 31 (T): CB 70.567 70.567 69.880 0.687 RESID 31 (T): H 8.614 8.614 8.608 0.006 RESID 32 (T): N 116.418 116.418 118.671 -2.253 RESID 32 (T): HA 5.330 5.330 5.260 0.070 RESID 32 (T): C 172.306 172.306 173.384 -1.078 RESID 32 (T): CA 59.173 59.173 60.386 -1.213 RESID 32 (T): CB 70.917 70.917 70.075 0.842 RESID 32 (T): H 8.299 8.299 8.338 -0.039 RESID 33 (F): N 118.067 118.067 126.882 -8.815 RESID 33 (F): HA 4.643 4.643 4.627 0.016 RESID 33 (F): C 174.341 174.341 175.662 -1.321 RESID 33 (F): CA 56.532 56.532 57.804 -1.272 RESID 33 (F): CB 43.309 43.309 40.263 3.046 RESID 33 (F): H 8.890 8.890 8.572 0.318 RESID 34 (E): N 118.499 118.499 112.667 5.832 RESID 34 (E): HA 4.354 4.354 4.547 -0.193 RESID 34 (E): C 175.414 175.414 174.834 0.580 RESID 34 (E): CA 56.692 56.692 56.548 0.144 RESID 34 (E): CB 31.467 31.467 30.748 0.719 RESID 34 (E): H 9.023 9.023 8.416 0.607 RESID 35 (N): N 109.907 109.907 117.956 -8.049 RESID 35 (N): HA 4.781 4.781 4.986 -0.205 RESID 35 (N): C 175.139 175.139 176.263 -1.124 RESID 35 (N): CA 52.146 52.146 52.309 -0.164 RESID 35 (N): CB 41.323 41.323 41.323 -0.000 RESID 35 (N): H 7.401 7.401 8.097 -0.696 RESID 36 (G): N 106.739 106.739 110.427 -3.688 RESID 36 (G): C 174.616 174.616 175.494 -0.878 RESID 36 (G): CA 47.016 47.016 46.862 0.154 RESID 36 (G): H 8.877 8.877 8.884 -0.007 RESID 37 (N): N 120.462 120.462 117.737 2.725 RESID 37 (N): HA 4.362 4.362 4.444 -0.082 RESID 37 (N): C 178.686 178.686 176.630 2.056 RESID 37 (N): CA 56.532 56.532 55.999 0.533 RESID 37 (N): CB 37.584 37.584 38.458 -0.874 RESID 37 (N): H 8.366 8.366 8.619 -0.253 RESID 38 (E): N 119.360 119.360 117.320 2.040 RESID 38 (E): HA 4.070 4.070 4.267 -0.197 RESID 38 (E): C 179.263 179.263 177.677 1.586 RESID 38 (E): CA 58.632 58.632 57.144 1.488 RESID 38 (E): CB 30.532 30.532 29.451 1.081 RESID 38 (E): H 7.990 7.990 7.672 0.318 RESID 39 (V): N 119.259 119.259 119.966 -0.707 RESID 39 (V): HA 2.768 2.768 3.339 -0.571 RESID 39 (V): C 176.431 176.431 177.584 -1.153 RESID 39 (V): CA 64.943 64.943 64.215 0.728 RESID 39 (V): CB 31.075 31.075 31.724 -0.649 RESID 39 (V): H 6.883 6.883 7.629 -0.746 RESID 40 (L): N 119.627 119.627 121.339 -1.712 RESID 40 (L): HA 3.927 3.927 3.986 -0.059 RESID 40 (L): C 179.538 179.538 178.043 1.495 RESID 40 (L): CA 57.940 57.940 58.199 -0.259 RESID 40 (L): CB 41.068 41.068 41.422 -0.354 RESID 40 (L): H 7.692 7.692 8.452 -0.760 RESID 41 (A): N 120.051 120.051 120.147 -0.096 RESID 41 (A): HA 4.140 4.140 4.152 -0.012 RESID 41 (A): C 180.528 180.528 179.621 0.907 RESID 41 (A): CA 54.650 54.650 54.488 0.162 RESID 41 (A): CB 17.866 17.866 18.010 -0.144 RESID 41 (A): H 7.553 7.553 7.970 -0.417 RESID 42 (A): N 122.731 122.731 122.662 0.069 RESID 42 (A): HA 4.199 4.199 4.104 0.095 RESID 42 (A): C 180.198 180.198 180.166 0.032 RESID 42 (A): CA 55.032 55.032 54.599 0.433 RESID 42 (A): CB 19.399 19.399 17.834 1.565 RESID 42 (A): H 7.604 7.604 7.205 0.399 RESID 43 (L): N 119.131 119.131 118.782 0.349 RESID 43 (L): HA 5.206 5.206 3.972 1.234 RESID 43 (L): C 177.421 177.421 179.169 -1.748 RESID 43 (L): CA 55.545 55.545 57.488 -1.943 RESID 43 (L): CB 42.604 42.604 41.057 1.547 RESID 43 (L): H 8.288 8.288 8.043 0.245 RESID 44 (A): N 119.065 119.065 118.868 0.197 RESID 44 (A): HA 4.229 4.229 4.133 0.096 RESID 44 (A): C 178.686 178.686 178.303 0.383 RESID 44 (A): CA 54.238 54.238 53.907 0.331 RESID 44 (A): CB 18.516 18.516 18.306 0.210 RESID 44 (A): H 7.302 7.302 7.708 -0.406 RESID 45 (S): N 108.656 108.656 114.567 -5.911 RESID 45 (S): HA 4.742 4.742 4.377 0.365 RESID 45 (S): C 173.296 173.296 176.101 -2.805 RESID 45 (S): CA 58.656 58.656 60.995 -2.339 RESID 45 (S): CB 65.407 65.407 63.679 1.728 RESID 45 (S): H 7.728 7.728 8.186 -0.458 RESID 46 (K): N 123.016 123.016 115.982 7.034 RESID 46 (K): HA 4.586 4.586 4.691 -0.105 RESID 46 (K): C 172.719 172.719 175.723 -3.004 RESID 46 (K): CA 55.512 55.512 56.153 -0.640 RESID 46 (K): CB 36.225 36.225 34.335 1.890 RESID 46 (K): H 8.101 8.101 8.205 -0.104 RESID 47 (T): N 111.780 111.780 113.429 -1.649 RESID 47 (T): HA 4.282 4.282 3.932 0.350 RESID 47 (T): CA 57.806 57.806 62.125 -4.319 RESID 47 (T): CB 70.594 70.594 67.593 3.001 RESID 47 (T): H 7.677 7.677 7.939 -0.262 RESID 48 (P): HA 3.905 3.905 4.067 -0.162 RESID 48 (P): C 172.966 172.966 175.657 -2.691 RESID 48 (P): CA 60.865 60.865 62.220 -1.355 RESID 48 (P): CB 30.277 30.277 31.496 -1.219 RESID 49 (D): N 115.035 115.035 118.329 -3.294 RESID 49 (D): HA 4.444 4.444 4.787 -0.343 RESID 49 (D): C 175.634 175.634 175.775 -0.141 RESID 49 (D): CA 56.447 56.447 55.209 1.238 RESID 49 (D): CB 42.512 42.512 42.436 0.076 RESID 49 (D): H 8.502 8.502 8.027 0.475 RESID 50 (V): N 112.082 112.082 114.779 -2.697 RESID 50 (V): HA 4.280 4.280 4.443 -0.163 RESID 50 (V): C 171.454 171.454 172.928 -1.474 RESID 50 (V): CA 60.562 60.562 61.779 -1.217 RESID 50 (V): CB 34.636 34.636 34.548 0.088 RESID 50 (V): H 7.173 7.173 7.042 0.131 RESID 51 (L): N 128.247 128.247 125.174 3.073 RESID 51 (L): HA 5.319 5.319 5.358 -0.039 RESID 51 (L): C 173.104 173.104 175.720 -2.616 RESID 51 (L): CA 53.218 53.218 52.959 0.259 RESID 51 (L): CB 46.506 46.506 46.062 0.444 RESID 51 (L): H 8.059 8.059 8.258 -0.199 RESID 52 (L): N 128.407 128.407 119.482 8.925 RESID 52 (L): HA 5.501 5.501 4.875 0.626 RESID 52 (L): C 175.414 175.414 176.163 -0.749 RESID 52 (L): CA 54.323 54.323 54.064 0.259 RESID 52 (L): CB 44.521 44.521 42.677 1.844 RESID 52 (L): H 9.242 9.242 8.130 1.112 RESID 53 (S): N 114.946 114.946 117.014 -2.068 RESID 53 (S): HA 5.595 5.595 4.231 1.364 RESID 53 (S): C 174.644 174.644 174.436 0.208 RESID 53 (S): CA 55.954 55.954 58.474 -2.520 RESID 53 (S): CB 66.473 66.473 64.248 2.225 RESID 53 (S): H 8.695 8.695 8.040 0.655 RESID 54 (D): N 128.341 128.341 129.046 -0.705 RESID 54 (D): HA 5.325 5.325 4.592 0.733 RESID 54 (D): C 176.816 176.816 176.354 0.462 RESID 54 (D): CA 54.493 54.493 54.386 0.107 RESID 54 (D): CB 42.328 42.328 42.082 0.246 RESID 54 (D): H 7.886 7.886 7.968 -0.082 RESID 55 (I): N 121.229 121.229 117.677 3.552 RESID 55 (I): HA 4.185 4.185 3.914 0.271 RESID 55 (I): C 175.084 175.084 174.250 0.834 RESID 55 (I): CA 61.542 61.542 61.837 -0.296 RESID 55 (I): CB 39.029 39.029 35.951 3.078 RESID 55 (I): H 8.722 8.722 7.971 0.751 RESID 56 (R): N 124.188 124.188 122.822 1.366 RESID 56 (R): HA 4.505 4.505 4.554 -0.049 RESID 56 (R): C 175.661 175.661 175.266 0.395 RESID 56 (R): CA 55.441 55.441 55.782 -0.341 RESID 56 (R): CB 30.362 30.362 31.793 -1.431 RESID 56 (R): H 8.499 8.499 8.428 0.071 RESID 57 (M): N 122.581 122.581 120.288 2.293 RESID 57 (M): HA 4.821 4.821 5.209 -0.388 RESID 57 (M): CA 53.132 53.132 53.096 0.036 RESID 57 (M): CB 33.445 33.445 32.395 1.050 RESID 57 (M): H 7.956 7.956 7.592 0.364 RESID 58 (P): HA 4.393 4.393 4.343 0.050 RESID 58 (P): C 177.806 177.806 177.113 0.693 RESID 58 (P): CA 63.499 63.499 64.704 -1.205 RESID 58 (P): CB 31.807 31.807 31.756 0.051 RESID 59 (G): N 111.082 111.082 107.152 3.930 RESID 59 (G): C 173.626 173.626 175.497 -1.871 RESID 59 (G): CA 45.590 45.590 44.792 0.798 RESID 59 (G): H 8.653 8.653 8.191 0.462 RESID 60 (M): N 120.052 120.052 120.039 0.013 RESID 60 (M): HA 4.525 4.525 4.260 0.265 RESID 60 (M): C 173.956 173.956 176.578 -2.622 RESID 60 (M): CA 55.047 55.047 56.539 -1.492 RESID 60 (M): CB 34.506 34.506 32.751 1.755 RESID 60 (M): H 7.968 7.968 8.108 -0.140 RESID 61 (D): N 121.306 121.306 115.948 5.358 RESID 61 (D): HA 4.704 4.704 4.179 0.525 RESID 61 (D): C 176.761 176.761 177.130 -0.369 RESID 61 (D): CA 53.729 53.729 57.123 -3.394 RESID 61 (D): CB 41.069 41.069 40.000 1.069 RESID 61 (D): H 8.379 8.379 8.344 0.035 RESID 62 (G): N 110.874 110.874 105.676 5.198 RESID 62 (G): C 175.194 175.194 175.024 0.170 RESID 62 (G): CA 47.101 47.101 45.601 1.500 RESID 62 (G): H 8.707 8.707 8.522 0.185 RESID 63 (L): N 121.299 121.299 122.413 -1.114 RESID 63 (L): HA 4.177 4.177 4.544 -0.367 RESID 63 (L): C 178.356 178.356 177.993 0.363 RESID 63 (L): CA 56.878 56.878 55.216 1.662 RESID 63 (L): CB 41.238 41.238 40.186 1.052 RESID 63 (L): H 8.045 8.045 7.982 0.063 RESID 64 (A): N 122.741 122.741 122.917 -0.176 RESID 64 (A): HA 4.062 4.062 4.036 0.026 RESID 64 (A): C 180.556 180.556 178.772 1.784 RESID 64 (A): CA 54.615 54.615 55.234 -0.619 RESID 64 (A): CB 18.000 18.000 18.029 -0.029 RESID 64 (A): H 7.859 7.859 8.025 -0.166 RESID 65 (L): N 120.287 120.287 114.802 5.485 RESID 65 (L): HA 4.062 4.062 4.362 -0.300 RESID 65 (L): C 178.191 178.191 178.436 -0.245 RESID 65 (L): CA 58.019 58.019 56.487 1.532 RESID 65 (L): CB 41.238 41.238 42.230 -0.992 RESID 65 (L): H 8.022 8.022 7.586 0.436 RESID 66 (L): N 118.738 118.738 120.145 -1.407 RESID 66 (L): HA 3.858 3.858 4.062 -0.204 RESID 66 (L): C 178.631 178.631 178.806 -0.175 RESID 66 (L): CA 58.346 58.346 58.183 0.163 RESID 66 (L): CB 41.238 41.238 41.699 -0.461 RESID 66 (L): H 8.101 8.101 7.829 0.272 RESID 67 (K): N 117.842 117.842 117.748 0.094 RESID 67 (K): HA 3.982 3.982 4.053 -0.071 RESID 67 (K): C 179.263 179.263 178.711 0.552 RESID 67 (K): CA 59.797 59.797 58.932 0.865 RESID 67 (K): CB 32.207 32.207 31.787 0.420 RESID 67 (K): H 8.010 8.010 8.107 -0.097 RESID 68 (Q): N 118.875 118.875 117.396 1.479 RESID 68 (Q): HA 4.056 4.056 4.292 -0.236 RESID 68 (Q): C 179.071 179.071 177.663 1.408 RESID 68 (Q): CA 59.073 59.073 58.102 0.971 RESID 68 (Q): CB 28.611 28.611 28.909 -0.298 RESID 68 (Q): H 7.809 7.809 7.548 0.261 RESID 69 (I): N 120.377 120.377 121.866 -1.489 RESID 69 (I): HA 3.530 3.530 4.000 -0.470 RESID 69 (I): C 177.421 177.421 178.414 -0.993 RESID 69 (I): CA 65.878 65.878 64.873 1.005 RESID 69 (I): CB 37.584 37.584 37.584 0.000 RESID 69 (I): H 8.481 8.481 7.561 0.920 RESID 70 (K): N 117.873 117.873 119.130 -1.257 RESID 70 (K): HA 3.960 3.960 4.148 -0.188 RESID 70 (K): C 178.053 178.053 177.868 0.185 RESID 70 (K): CA 57.088 57.088 59.036 -1.948 RESID 70 (K): CB 31.212 31.212 32.372 -1.160 RESID 70 (K): H 8.220 8.220 7.748 0.472 RESID 71 (Q): N 116.315 116.315 116.909 -0.594 RESID 71 (Q): HA 3.992 3.992 4.204 -0.212 RESID 71 (Q): C 177.366 177.366 177.802 -0.436 RESID 71 (Q): CA 58.190 58.190 58.003 0.187 RESID 71 (Q): CB 28.665 28.665 29.102 -0.437 RESID 71 (Q): H 7.601 7.601 7.404 0.197 RESID 72 (R): N 116.530 116.530 117.566 -1.036 RESID 72 (R): HA 4.030 4.030 4.131 -0.101 RESID 72 (R): C 175.826 175.826 176.591 -0.765 RESID 72 (R): CA 57.222 57.222 57.530 -0.308 RESID 72 (R): CB 31.802 31.802 31.732 0.070 RESID 72 (R): H 7.301 7.301 8.146 -0.845 RESID 73 (H): N 116.755 116.755 116.550 0.205 RESID 73 (H): HA 4.960 4.960 5.031 -0.071 RESID 73 (H): CA 53.218 53.218 53.449 -0.231 RESID 73 (H): CB 30.562 30.562 30.115 0.447 RESID 73 (H): H 8.331 8.331 7.927 0.404 RESID 74 (P): HA 4.499 4.499 4.416 0.083 RESID 74 (P): C 178.466 178.466 177.316 1.150 RESID 74 (P): CA 65.113 65.113 64.811 0.302 RESID 74 (P): CB 32.095 32.095 32.114 -0.019 RESID 75 (M): N 114.814 114.814 116.797 -1.983 RESID 75 (M): HA 4.567 4.567 4.518 0.049 RESID 75 (M): C 176.046 176.046 175.824 0.222 RESID 75 (M): CA 54.266 54.266 55.333 -1.067 RESID 75 (M): CB 31.288 31.288 32.647 -1.359 RESID 75 (M): H 8.623 8.623 7.800 0.823 RESID 76 (L): N 125.533 125.533 122.915 2.618 RESID 76 (L): HA 4.305 4.305 4.857 -0.552 RESID 76 (L): CA 53.112 53.112 51.093 2.019 RESID 76 (L): CB 43.685 43.685 43.269 0.416 RESID 76 (L): H 7.337 7.337 7.260 0.077 RESID 77 (P): HA 4.446 4.446 4.496 -0.050 RESID 77 (P): C 174.974 174.974 175.702 -0.728 RESID 77 (P): CA 62.827 62.827 62.546 0.281 RESID 77 (P): CB 31.722 31.722 32.203 -0.481 RESID 78 (V): N 123.779 123.779 122.890 0.889 RESID 78 (V): HA 5.024 5.024 4.365 0.659 RESID 78 (V): C 175.441 175.441 175.145 0.296 RESID 78 (V): CA 60.193 60.193 60.740 -0.547 RESID 78 (V): CB 34.294 34.294 34.939 -0.645 RESID 78 (V): H 8.317 8.317 8.124 0.193 RESID 79 (I): N 128.334 128.334 121.801 6.533 RESID 79 (I): HA 4.481 4.481 4.664 -0.183 RESID 79 (I): C 174.479 174.479 174.944 -0.465 RESID 79 (I): CA 59.522 59.522 60.074 -0.552 RESID 79 (I): CB 39.963 39.963 40.244 -0.281 RESID 79 (I): H 9.292 9.292 7.989 1.303 RESID 80 (I): N 127.023 127.023 127.303 -0.280 RESID 80 (I): HA 4.859 4.859 4.187 0.672 RESID 80 (I): C 175.029 175.029 174.618 0.411 RESID 80 (I): CA 58.157 58.157 60.183 -2.026 RESID 80 (I): CB 37.944 37.944 39.145 -1.201 RESID 80 (I): H 7.938 7.938 8.897 -0.959 RESID 81 (M): N 127.255 127.255 126.974 0.281 RESID 81 (M): HA 5.521 5.521 5.476 0.045 RESID 81 (M): C 174.534 174.534 174.764 -0.230 RESID 81 (M): CA 53.513 53.513 54.005 -0.492 RESID 81 (M): CB 35.483 35.483 34.307 1.176 RESID 81 (M): H 8.801 8.801 8.074 0.727 RESID 82 (T): N 112.857 112.857 118.471 -5.614 RESID 82 (T): HA 4.914 4.914 4.552 0.362 RESID 82 (T): C 172.581 172.581 172.063 0.518 RESID 82 (T): CA 59.561 59.561 62.601 -3.040 RESID 82 (T): CB 69.989 69.989 70.426 -0.437 RESID 82 (T): H 7.623 7.623 7.748 -0.125 RESID 83 (A): N 129.541 129.541 130.251 -0.710 RESID 83 (A): HA 4.708 4.708 4.460 0.248 RESID 83 (A): CA 52.538 52.538 53.017 -0.479 RESID 83 (A): CB 19.147 19.147 18.113 1.034 RESID 83 (A): H 9.149 9.149 8.589 0.560 RESID 84 (H): HA 4.272 4.272 4.554 -0.282 RESID 84 (H): CA 59.700 59.700 56.136 3.564 RESID 84 (H): CB 30.018 30.018 30.628 -0.611 RESID 85 (S): N 112.633 112.633 115.895 -3.262 RESID 85 (S): HA 4.198 4.198 4.381 -0.183 RESID 85 (S): C 174.506 174.506 172.942 1.564 RESID 85 (S): CA 59.823 59.823 58.917 0.906 RESID 85 (S): CB 62.693 62.693 63.197 -0.504 RESID 85 (S): H 8.224 8.224 7.640 0.584 RESID 86 (D): N 120.886 120.886 120.552 0.334 RESID 86 (D): HA 4.936 4.936 4.470 0.466 RESID 86 (D): C 175.881 175.881 176.388 -0.507 RESID 86 (D): CA 53.934 53.934 54.733 -0.800 RESID 86 (D): CB 42.003 42.003 40.558 1.445 RESID 86 (D): H 7.608 7.608 7.725 -0.117 RESID 87 (L): N 121.913 121.913 122.769 -0.856 RESID 87 (L): HA 3.919 3.919 3.675 0.244 RESID 87 (L): C 177.586 177.586 177.917 -0.331 RESID 87 (L): CA 57.837 57.837 58.460 -0.623 RESID 87 (L): CB 42.315 42.315 41.544 0.771 RESID 87 (L): H 7.498 7.498 8.261 -0.763 RESID 88 (D): N 117.621 117.621 116.779 0.842 RESID 88 (D): HA 4.272 4.272 4.257 0.015 RESID 88 (D): C 178.246 178.246 178.082 0.164 RESID 88 (D): CA 56.810 56.810 57.476 -0.666 RESID 88 (D): CB 40.134 40.134 40.540 -0.406 RESID 88 (D): H 8.322 8.322 8.745 -0.423 RESID 89 (A): N 122.874 122.874 121.487 1.387 RESID 89 (A): HA 4.094 4.094 4.322 -0.228 RESID 89 (A): C 179.346 179.346 179.274 0.072 RESID 89 (A): CA 54.153 54.153 54.410 -0.257 RESID 89 (A): CB 18.261 18.261 18.710 -0.450 RESID 89 (A): H 7.838 7.838 7.667 0.171 RESID 90 (A): N 121.673 121.673 122.425 -0.752 RESID 90 (A): HA 3.933 3.933 4.089 -0.156 RESID 90 (A): C 178.686 178.686 179.901 -1.215 RESID 90 (A): CA 54.663 54.663 55.241 -0.578 RESID 90 (A): CB 18.382 18.382 18.058 0.324 RESID 90 (A): H 7.896 7.896 8.335 -0.439 RESID 91 (V): N 117.749 117.749 117.172 0.577 RESID 91 (V): HA 3.612 3.612 3.964 -0.352 RESID 91 (V): C 178.411 178.411 177.513 0.898 RESID 91 (V): CA 65.181 65.181 66.674 -1.493 RESID 91 (V): CB 31.637 31.637 31.606 0.031 RESID 91 (V): H 8.098 8.098 8.755 -0.657 RESID 92 (S): N 114.942 114.942 114.127 0.815 RESID 92 (S): HA 4.231 4.231 4.515 -0.284 RESID 92 (S): C 175.826 175.826 175.858 -0.032 RESID 92 (S): CA 60.649 60.649 60.004 0.645 RESID 92 (S): CB 63.063 63.063 64.111 -1.048 RESID 92 (S): H 7.825 7.825 7.791 0.034 RESID 93 (A): N 122.580 122.580 124.419 -1.839 RESID 93 (A): HA 4.057 4.057 4.239 -0.182 RESID 93 (A): C 178.906 178.906 179.352 -0.446 RESID 93 (A): CA 54.317 54.317 54.693 -0.376 RESID 93 (A): CB 18.297 18.297 18.546 -0.249 RESID 93 (A): H 7.861 7.861 8.565 -0.704 RESID 94 (Y): N 118.447 118.447 120.774 -2.327 RESID 94 (Y): HA 4.492 4.492 4.262 0.230 RESID 94 (Y): C 177.393 177.393 177.511 -0.118 RESID 94 (Y): CA 59.251 59.251 59.933 -0.682 RESID 94 (Y): CB 38.434 38.434 38.329 0.105 RESID 94 (Y): H 8.150 8.150 7.766 0.384 RESID 95 (Q): N 119.787 119.787 115.791 3.996 RESID 95 (Q): HA 4.043 4.043 4.024 0.019 RESID 95 (Q): C 176.981 176.981 176.526 0.455 RESID 95 (Q): CA 57.466 57.466 56.862 0.604 RESID 95 (Q): CB 28.089 28.089 27.797 0.291 RESID 95 (Q): H 8.271 8.271 7.827 0.444 RESID 96 (Q): N 117.878 117.878 118.678 -0.800 RESID 96 (Q): HA 4.345 4.345 4.223 0.122 RESID 96 (Q): C 175.854 175.854 175.694 0.160 RESID 96 (Q): CA 56.171 56.171 55.958 0.213 RESID 96 (Q): CB 28.475 28.475 28.450 0.025 RESID 96 (Q): H 7.944 7.944 7.731 0.213 RESID 97 (G): N 106.670 106.670 105.277 1.393 RESID 97 (G): C 174.231 174.231 173.111 1.120 RESID 97 (G): CA 45.486 45.486 44.778 0.708 RESID 97 (G): H 7.949 7.949 7.310 0.639 RESID 98 (A): N 122.898 122.898 120.528 2.370 RESID 98 (A): HA 4.375 4.375 4.407 -0.032 RESID 98 (A): C 175.991 175.991 175.514 0.477 RESID 98 (A): CA 52.168 52.168 50.025 2.143 RESID 98 (A): CB 18.969 18.969 20.475 -1.506 RESID 98 (A): H 7.808 7.808 7.101 0.707 RESID 99 (F): N 123.484 123.484 119.227 4.257 RESID 99 (F): HA 4.350 4.350 4.426 -0.076 RESID 99 (F): CA 59.456 59.456 57.388 2.068 RESID 99 (F): CB 40.440 40.440 41.107 -0.667 RESID 99 (F): H 7.704 7.704 8.281 -0.577 RESID 100 (D): HA 4.504 4.504 3.877 0.627 RESID 100 (D): CA 52.482 52.482 53.847 -1.365 RESID 100 (D): CB 44.200 44.200 40.667 3.533 RESID 101 (Y): N 118.148 118.148 122.198 -4.050 RESID 101 (Y): HA 5.448 5.448 4.441 1.007 RESID 101 (Y): C 173.159 173.159 174.648 -1.489 RESID 101 (Y): CA 55.987 55.987 56.020 -0.033 RESID 101 (Y): CB 41.898 41.898 38.908 2.990 RESID 101 (Y): H 9.546 9.546 7.354 2.192 RESID 102 (L): N 124.100 124.100 119.567 4.533 RESID 102 (L): HA 4.720 4.720 5.081 -0.361 RESID 102 (L): CA 50.499 50.499 51.695 -1.196 RESID 102 (L): CB 45.061 45.061 45.246 -0.185 RESID 102 (L): H 8.901 8.901 8.674 0.227 RESID 103 (P): HA 4.893 4.893 4.720 0.173 RESID 103 (P): C 175.524 175.524 175.729 -0.205 RESID 103 (P): CA 61.885 61.885 62.388 -0.503 RESID 103 (P): CB 31.807 31.807 32.394 -0.587 RESID 104 (K): N 118.848 118.848 120.449 -1.601 RESID 104 (K): HA 4.513 4.513 4.919 -0.406 RESID 104 (K): CA 53.218 53.218 53.032 0.186 RESID 104 (K): CB 34.744 34.744 33.021 1.723 RESID 104 (K): H 8.279 8.279 8.209 0.070 RESID 105 (P): HA 4.299 4.299 4.305 -0.006 RESID 105 (P): C 175.001 175.001 175.723 -0.722 RESID 105 (P): CA 62.394 62.394 62.892 -0.498 RESID 105 (P): CB 34.095 34.095 32.011 2.084 RESID 106 (F): N 116.607 116.607 116.497 0.110 RESID 106 (F): HA 5.170 5.170 4.745 0.425 RESID 106 (F): C 175.221 175.221 174.371 0.850 RESID 106 (F): CA 53.435 53.435 54.923 -1.488 RESID 106 (F): CB 40.400 40.400 40.653 -0.253 RESID 106 (F): H 7.457 7.457 7.293 0.164 RESID 107 (D): N 122.214 122.214 122.423 -0.209 RESID 107 (D): HA 4.832 4.832 5.083 -0.251 RESID 107 (D): C 177.778 177.778 177.178 0.600 RESID 107 (D): CA 53.242 53.242 53.752 -0.510 RESID 107 (D): CB 42.597 42.597 41.271 1.326 RESID 107 (D): H 9.022 9.022 8.698 0.324 RESID 108 (I): N 127.706 127.706 124.901 2.805 RESID 108 (I): HA 3.965 3.965 3.712 0.253 RESID 108 (I): C 176.046 176.046 176.928 -0.882 RESID 108 (I): CA 62.989 62.989 64.856 -1.867 RESID 108 (I): CB 37.754 37.754 38.014 -0.260 RESID 108 (I): H 8.860 8.860 8.794 0.066 RESID 109 (D): N 120.058 120.058 119.049 1.009 RESID 109 (D): HA 4.388 4.388 4.322 0.066 RESID 109 (D): C 179.786 179.786 178.800 0.986 RESID 109 (D): CA 57.494 57.494 57.787 -0.293 RESID 109 (D): CB 40.054 40.054 40.116 -0.062 RESID 109 (D): H 8.079 8.079 8.678 -0.599 RESID 110 (E): N 121.559 121.559 119.461 2.098 RESID 110 (E): HA 4.068 4.068 4.179 -0.111 RESID 110 (E): C 179.043 179.043 178.264 0.779 RESID 110 (E): CA 58.826 58.826 58.438 0.388 RESID 110 (E): CB 29.343 29.343 29.857 -0.514 RESID 110 (E): H 8.012 8.012 8.108 -0.096 RESID 111 (A): N 122.267 122.267 123.522 -1.255 RESID 111 (A): HA 3.754 3.754 3.940 -0.186 RESID 111 (A): C 178.493 178.493 179.523 -1.030 RESID 111 (A): CA 55.172 55.172 55.249 -0.077 RESID 111 (A): CB 18.382 18.382 18.113 0.269 RESID 111 (A): H 7.897 7.897 7.814 0.083 RESID 112 (V): N 116.527 116.527 117.653 -1.126 RESID 112 (V): HA 3.167 3.167 3.593 -0.426 RESID 112 (V): C 177.201 177.201 177.984 -0.783 RESID 112 (V): CA 67.145 67.145 66.726 0.419 RESID 112 (V): CB 31.552 31.552 31.060 0.492 RESID 112 (V): H 8.018 8.018 8.413 -0.395 RESID 113 (A): N 119.895 119.895 120.893 -0.998 RESID 113 (A): HA 4.138 4.138 4.543 -0.405 RESID 113 (A): CA 54.832 54.832 54.382 0.450 RESID 113 (A): CB 17.872 17.872 18.547 -0.675 RESID 113 (A): H 7.673 7.673 7.405 0.268 RESID 114 (L): N 120.650 120.650 120.780 -0.130 RESID 114 (L): HA 4.083 4.083 4.116 -0.033 RESID 114 (L): C 178.466 178.466 178.437 0.029 RESID 114 (L): CA 58.020 58.020 57.712 0.308 RESID 114 (L): CB 41.833 41.833 42.056 -0.223 RESID 114 (L): H 7.840 7.840 7.687 0.153 RESID 115 (V): N 119.480 119.480 118.636 0.844 RESID 115 (V): HA 3.212 3.212 3.442 -0.230 RESID 115 (V): C 177.448 177.448 177.057 0.391 RESID 115 (V): CA 67.201 67.201 66.286 0.915 RESID 115 (V): CB 30.672 30.672 31.952 -1.280 RESID 115 (V): H 7.824 7.824 8.219 -0.395 RESID 116 (E): N 117.473 117.473 118.328 -0.855 RESID 116 (E): HA 3.789 3.789 3.849 -0.060 RESID 116 (E): C 179.566 179.566 178.791 0.775 RESID 116 (E): CA 59.930 59.930 59.670 0.260 RESID 116 (E): CB 29.096 29.096 29.124 -0.028 RESID 116 (E): H 8.465 8.465 7.712 0.753 RESID 117 (R): N 120.128 120.128 118.394 1.734 RESID 117 (R): HA 4.064 4.064 3.992 0.072 RESID 117 (R): C 178.438 178.438 178.137 0.301 RESID 117 (R): CA 59.278 59.278 58.734 0.544 RESID 117 (R): CB 30.277 30.277 29.759 0.518 RESID 117 (R): H 8.012 8.012 7.661 0.351 RESID 118 (A): N 122.270 122.270 121.733 0.537 RESID 118 (A): HA 3.456 3.456 3.695 -0.239 RESID 118 (A): C 178.741 178.741 179.068 -0.327 RESID 118 (A): CA 54.578 54.578 54.343 0.235 RESID 118 (A): CB 18.158 18.158 18.136 0.022 RESID 118 (A): H 7.958 7.958 7.261 0.697 RESID 119 (I): N 115.269 115.269 116.207 -0.938 RESID 119 (I): HA 3.728 3.728 3.437 0.291 RESID 119 (I): C 177.366 177.366 177.220 0.146 RESID 119 (I): CA 63.669 63.669 64.180 -0.511 RESID 119 (I): CB 37.798 37.798 38.017 -0.219 RESID 119 (I): H 7.753 7.753 7.485 0.268 RESID 120 (S): N 115.135 115.135 114.245 0.890 RESID 120 (S): HA 4.275 4.275 4.534 -0.259 RESID 120 (S): C 175.084 175.084 175.489 -0.405 RESID 120 (S): CA 59.816 59.816 59.629 0.187 RESID 120 (S): CB 63.380 63.380 63.815 -0.435 RESID 120 (S): H 7.816 7.816 7.673 0.143 RESID 121 (H): N 119.908 119.908 122.153 -2.245 RESID 121 (H): HA 4.422 4.422 4.132 0.290 RESID 121 (H): C 175.029 175.029 176.194 -1.165 RESID 121 (H): CA 57.236 57.236 59.577 -2.341 RESID 121 (H): CB 29.428 29.428 29.746 -0.318 RESID 121 (H): H 7.910 7.910 7.627 0.283 RESID 122 (Y): N 118.880 118.880 116.799 2.081 RESID 122 (Y): HA 4.426 4.426 4.300 0.126 RESID 122 (Y): C 175.276 175.276 177.972 -2.696 RESID 122 (Y): CA 58.449 58.449 60.290 -1.841 RESID 122 (Y): CB 38.604 38.604 37.290 1.314 RESID 122 (Y): H 7.766 7.766 7.746 0.020 RESID 123 (Q): N 121.479 121.479 117.571 3.908 RESID 123 (Q): HA 4.270 4.270 4.175 0.095 RESID 123 (Q): C 174.534 174.534 175.959 -1.425 RESID 123 (Q): CA 55.512 55.512 56.675 -1.163 RESID 123 (Q): CB 29.768 29.768 29.173 0.595 RESID 123 (Q): H 7.878 7.878 8.033 -0.155 N HA C CA CB H RESID 3 (R): 2.750 -0.104 0.921 0.454 0.147 0.289 RESID 4 (G): -1.791 ----- -2.415 0.241 ----- 0.211 RESID 5 (I): -2.848 0.634 0.254 -1.070 0.045 1.541 RESID 6 (V): 3.864 -0.230 -1.227 -0.740 0.402 1.065 RESID 7 (W): -0.600 1.329 -0.121 -1.633 1.920 0.231 RESID 8 (V): 0.734 0.627 0.000 -1.181 1.536 -0.630 RESID 9 (V): 2.159 0.416 -0.273 -1.106 0.098 0.415 RESID 10 (D): -3.455 -0.419 0.223 1.456 -0.827 -0.572 RESID 11 (D): 7.333 -0.246 0.627 1.072 0.408 0.305 RESID 12 (D): 3.004 -0.304 0.933 -0.055 -2.601 1.590 RESID 13 (S): 4.947 -0.489 0.246 -0.645 -0.540 -0.001 RESID 14 (S): 2.430 0.021 0.037 0.612 -0.266 -0.252 RESID 15 (I): 2.858 -0.006 0.015 -1.573 -1.403 -0.895 RESID 16 (R): -3.248 -0.731 -1.071 2.977 0.472 0.274 RESID 17 (W): -6.499 0.137 ----- -1.547 -0.405 -0.726 RESID 18 (V): 0.827 0.778 1.370 0.253 1.046 0.435 RESID 19 (L): 2.356 -0.132 -1.085 1.015 0.199 0.629 RESID 20 (E): -0.407 -0.272 -0.192 1.798 -0.738 0.550 RESID 21 (R): -2.643 -0.018 1.389 -0.349 0.698 -0.725 RESID 22 (A): 0.360 0.060 1.543 0.009 1.120 0.529 RESID 23 (L): 0.556 -0.169 0.252 1.996 -2.264 0.722 RESID 24 (A): -0.135 0.595 4.253 0.181 -0.826 -0.042 RESID 25 (G): 1.665 ----- 0.110 1.527 ----- 0.064 RESID 26 (A): -1.758 -0.073 -0.765 0.185 -1.305 -0.017 RESID 27 (G): 0.436 ----- 0.382 0.384 ----- -0.581 RESID 28 (L): 0.837 -0.147 -0.383 -0.060 -0.999 0.484 RESID 29 (T): 1.577 -0.009 -0.398 -0.612 -0.304 0.072 RESID 30 (C): 5.435 0.436 -0.506 -1.590 -1.698 0.381 RESID 31 (T): 2.520 -0.029 -0.694 0.268 0.687 0.006 RESID 32 (T): -2.253 0.070 -1.078 -1.213 0.842 -0.039 RESID 33 (F): -8.815 0.016 -1.321 -1.272 3.046 0.318 RESID 34 (E): 5.832 -0.193 0.580 0.144 0.719 0.607 RESID 35 (N): -8.049 -0.205 -1.124 -0.164 -0.000 -0.696 RESID 36 (G): -3.688 ----- -0.878 0.154 ----- -0.007 RESID 37 (N): 2.725 -0.082 2.056 0.533 -0.874 -0.253 RESID 38 (E): 2.040 -0.197 1.586 1.488 1.081 0.318 RESID 39 (V): -0.707 -0.571 -1.153 0.728 -0.649 -0.746 RESID 40 (L): -1.712 -0.059 1.495 -0.259 -0.354 -0.760 RESID 41 (A): -0.096 -0.012 0.907 0.162 -0.144 -0.417 RESID 42 (A): 0.069 0.095 0.032 0.433 1.565 0.399 RESID 43 (L): 0.349 1.234 -1.748 -1.943 1.547 0.245 RESID 44 (A): 0.197 0.096 0.383 0.331 0.210 -0.406 RESID 45 (S): -5.911 0.365 -2.805 -2.339 1.728 -0.458 RESID 46 (K): 7.034 -0.105 -3.004 -0.640 1.890 -0.104 RESID 47 (T): -1.649 0.350 ----- -4.319 3.001 -0.262 RESID 48 (P): ----- -0.162 -2.691 -1.355 -1.219 ----- RESID 49 (D): -3.294 -0.343 -0.141 1.238 0.076 0.475 RESID 50 (V): -2.697 -0.163 -1.474 -1.217 0.088 0.131 RESID 51 (L): 3.073 -0.039 -2.616 0.259 0.444 -0.199 RESID 52 (L): 8.925 0.626 -0.749 0.259 1.844 1.112 RESID 53 (S): -2.068 1.364 0.208 -2.520 2.225 0.655 RESID 54 (D): -0.705 0.733 0.462 0.107 0.246 -0.082 RESID 55 (I): 3.552 0.271 0.834 -0.296 3.078 0.751 RESID 56 (R): 1.366 -0.049 0.395 -0.341 -1.431 0.071 RESID 57 (M): 2.293 -0.388 ----- 0.036 1.050 0.364 RESID 58 (P): ----- 0.050 0.693 -1.205 0.051 ----- RESID 59 (G): 3.930 ----- -1.871 0.798 ----- 0.462 RESID 60 (M): 0.013 0.265 -2.622 -1.492 1.755 -0.140 RESID 61 (D): 5.358 0.525 -0.369 -3.394 1.069 0.035 RESID 62 (G): 5.198 ----- 0.170 1.500 ----- 0.185 RESID 63 (L): -1.114 -0.367 0.363 1.662 1.052 0.063 RESID 64 (A): -0.176 0.026 1.784 -0.619 -0.029 -0.166 RESID 65 (L): 5.485 -0.300 -0.245 1.532 -0.992 0.436 RESID 66 (L): -1.407 -0.204 -0.175 0.163 -0.461 0.272 RESID 67 (K): 0.094 -0.071 0.552 0.865 0.420 -0.097 RESID 68 (Q): 1.479 -0.236 1.408 0.971 -0.298 0.261 RESID 69 (I): -1.489 -0.470 -0.993 1.005 0.000 0.920 RESID 70 (K): -1.257 -0.188 0.185 -1.948 -1.160 0.472 RESID 71 (Q): -0.594 -0.212 -0.436 0.187 -0.437 0.197 RESID 72 (R): -1.036 -0.101 -0.765 -0.308 0.070 -0.845 RESID 73 (H): 0.205 -0.071 ----- -0.231 0.447 0.404 RESID 74 (P): ----- 0.083 1.150 0.302 -0.019 ----- RESID 75 (M): -1.983 0.049 0.222 -1.067 -1.359 0.823 RESID 76 (L): 2.618 -0.552 ----- 2.019 0.416 0.077 RESID 77 (P): ----- -0.050 -0.728 0.281 -0.481 ----- RESID 78 (V): 0.889 0.659 0.296 -0.547 -0.645 0.193 RESID 79 (I): 6.533 -0.183 -0.465 -0.552 -0.281 1.303 RESID 80 (I): -0.280 0.672 0.411 -2.026 -1.201 -0.959 RESID 81 (M): 0.281 0.045 -0.230 -0.492 1.176 0.727 RESID 82 (T): -5.614 0.362 0.518 -3.040 -0.437 -0.125 RESID 83 (A): -0.710 0.248 ----- -0.479 1.034 0.560 RESID 84 (H): ----- -0.282 ----- 3.564 -0.611 ----- RESID 85 (S): -3.262 -0.183 1.564 0.906 -0.504 0.584 RESID 86 (D): 0.334 0.466 -0.507 -0.800 1.445 -0.117 RESID 87 (L): -0.856 0.244 -0.331 -0.623 0.771 -0.763 RESID 88 (D): 0.842 0.015 0.164 -0.666 -0.406 -0.423 RESID 89 (A): 1.387 -0.228 0.072 -0.257 -0.450 0.171 RESID 90 (A): -0.752 -0.156 -1.215 -0.578 0.324 -0.439 RESID 91 (V): 0.577 -0.352 0.898 -1.493 0.031 -0.657 RESID 92 (S): 0.815 -0.284 -0.032 0.645 -1.048 0.034 RESID 93 (A): -1.839 -0.182 -0.446 -0.376 -0.249 -0.704 RESID 94 (Y): -2.327 0.230 -0.118 -0.682 0.105 0.384 RESID 95 (Q): 3.996 0.019 0.455 0.604 0.291 0.444 RESID 96 (Q): -0.800 0.122 0.160 0.213 0.025 0.213 RESID 97 (G): 1.393 ----- 1.120 0.708 ----- 0.639 RESID 98 (A): 2.370 -0.032 0.477 2.143 -1.506 0.707 RESID 99 (F): 4.257 -0.076 ----- 2.068 -0.667 -0.577 RESID 100 (D): ----- 0.627 ----- -1.365 3.533 ----- RESID 101 (Y): -4.050 1.007 -1.489 -0.033 2.990 2.192 RESID 102 (L): 4.533 -0.361 ----- -1.196 -0.185 0.227 RESID 103 (P): ----- 0.173 -0.205 -0.503 -0.587 ----- RESID 104 (K): -1.601 -0.406 ----- 0.186 1.723 0.070 RESID 105 (P): ----- -0.006 -0.722 -0.498 2.084 ----- RESID 106 (F): 0.110 0.425 0.850 -1.488 -0.253 0.164 RESID 107 (D): -0.209 -0.251 0.600 -0.510 1.326 0.324 RESID 108 (I): 2.805 0.253 -0.882 -1.867 -0.260 0.066 RESID 109 (D): 1.009 0.066 0.986 -0.293 -0.062 -0.599 RESID 110 (E): 2.098 -0.111 0.779 0.388 -0.514 -0.096 RESID 111 (A): -1.255 -0.186 -1.030 -0.077 0.269 0.083 RESID 112 (V): -1.126 -0.426 -0.783 0.419 0.492 -0.395 RESID 113 (A): -0.998 -0.405 ----- 0.450 -0.675 0.268 RESID 114 (L): -0.130 -0.033 0.029 0.308 -0.223 0.153 RESID 115 (V): 0.844 -0.230 0.391 0.915 -1.280 -0.395 RESID 116 (E): -0.855 -0.060 0.775 0.260 -0.028 0.753 RESID 117 (R): 1.734 0.072 0.301 0.544 0.518 0.351 RESID 118 (A): 0.537 -0.239 -0.327 0.235 0.022 0.697 RESID 119 (I): -0.938 0.291 0.146 -0.511 -0.219 0.268 RESID 120 (S): 0.890 -0.259 -0.405 0.187 -0.435 0.143 RESID 121 (H): -2.245 0.290 -1.165 -2.341 -0.318 0.283 RESID 122 (Y): 2.081 0.126 -2.696 -1.841 1.314 0.020 RESID 123 (Q): 3.908 0.095 -1.425 -1.163 0.595 -0.155 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 113 Average Difference: -0.432 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 129 Average Difference: -0.034 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 109 Average Difference: 0.125 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 122 Average Difference: 0.177 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 115 Average Difference: -0.198 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 113 Average Difference: -0.136 +/- 0.544 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.762 -0.329 RESID 2 (Q): CA 55.564 55.564 57.377 -1.812 RESID 2 (Q): CB 29.600 29.600 29.451 0.149 RESID 3 (R): N 121.252 121.252 121.109 0.143 RESID 3 (R): HA 4.365 4.365 4.455 -0.090 RESID 3 (R): C 175.634 175.634 175.328 0.306 RESID 3 (R): CA 55.991 55.991 56.186 -0.195 RESID 3 (R): CB 31.297 31.297 30.481 0.816 RESID 3 (R): H 8.429 8.429 8.764 -0.335 RESID 4 (G): N 107.663 107.663 109.581 -1.918 RESID 4 (G): C 171.041 171.041 173.791 -2.750 RESID 4 (G): CA 45.316 45.316 44.814 0.502 RESID 4 (G): H 7.963 7.963 8.030 -0.067 RESID 5 (I): N 122.603 122.603 126.407 -3.804 RESID 5 (I): HA 4.699 4.699 4.050 0.649 RESID 5 (I): C 175.359 175.359 174.847 0.512 RESID 5 (I): CA 60.610 60.610 61.911 -1.301 RESID 5 (I): CB 39.576 39.576 39.077 0.499 RESID 5 (I): H 9.610 9.610 7.956 1.654 RESID 6 (V): N 127.905 127.905 126.571 1.334 RESID 6 (V): HA 4.812 4.812 4.932 -0.120 RESID 6 (V): C 174.204 174.204 175.581 -1.377 RESID 6 (V): CA 59.559 59.559 60.828 -1.269 RESID 6 (V): CB 34.526 34.526 33.610 0.916 RESID 6 (V): H 9.090 9.090 7.900 1.190 RESID 7 (W): N 127.467 127.467 128.573 -1.106 RESID 7 (W): HA 6.454 6.454 5.276 1.178 RESID 7 (W): C 175.056 175.056 175.398 -0.342 RESID 7 (W): CA 52.878 52.878 54.317 -1.439 RESID 7 (W): CB 33.134 33.134 32.181 0.953 RESID 7 (W): H 8.497 8.497 8.560 -0.063 RESID 8 (V): N 122.068 122.068 118.101 3.967 RESID 8 (V): HA 5.086 5.086 4.482 0.604 RESID 8 (V): C 173.874 173.874 173.847 0.027 RESID 8 (V): CA 60.486 60.486 61.183 -0.697 RESID 8 (V): CB 35.715 35.715 36.210 -0.495 RESID 8 (V): H 8.583 8.583 9.340 -0.757 RESID 9 (V): N 127.733 127.733 124.597 3.136 RESID 9 (V): HA 4.961 4.961 4.641 0.320 RESID 9 (V): C 173.131 173.131 173.429 -0.298 RESID 9 (V): CA 59.675 59.675 60.124 -0.449 RESID 9 (V): CB 32.911 32.911 34.730 -1.819 RESID 9 (V): H 9.107 9.107 8.251 0.856 RESID 10 (D): N 124.306 124.306 126.555 -2.249 RESID 10 (D): HA 4.569 4.569 5.020 -0.451 RESID 10 (D): C 175.029 175.029 174.152 0.877 RESID 10 (D): CA 54.747 54.747 53.527 1.220 RESID 10 (D): CB 44.109 44.109 43.597 0.512 RESID 10 (D): H 7.775 7.775 8.108 -0.333 RESID 11 (D): N 126.714 126.714 117.646 9.068 RESID 11 (D): HA 4.535 4.535 4.933 -0.398 RESID 11 (D): C 175.689 175.689 174.690 0.999 RESID 11 (D): CA 55.718 55.718 53.594 2.124 RESID 11 (D): CB 42.074 42.074 42.951 -0.877 RESID 11 (D): H 9.033 9.033 8.615 0.418 RESID 12 (D): N 121.877 121.877 118.971 2.906 RESID 12 (D): HA 4.646 4.646 4.886 -0.240 RESID 12 (D): C 177.036 177.036 176.704 0.332 RESID 12 (D): CA 53.303 53.303 53.432 -0.129 RESID 12 (D): CB 41.164 41.164 43.452 -2.288 RESID 12 (D): H 9.570 9.570 8.117 1.453 RESID 13 (S): N 123.799 123.799 117.865 5.934 RESID 13 (S): HA 3.761 3.761 4.302 -0.541 RESID 13 (S): C 176.156 176.156 175.957 0.199 RESID 13 (S): CA 61.186 61.186 61.427 -0.241 RESID 13 (S): CB 62.749 62.749 63.415 -0.666 RESID 13 (S): H 8.850 8.850 8.803 0.047 RESID 14 (S): N 119.123 119.123 116.280 2.843 RESID 14 (S): HA 4.361 4.361 4.369 -0.008 RESID 14 (S): C 176.404 176.404 176.627 -0.223 RESID 14 (S): CA 61.730 61.730 61.519 0.211 RESID 14 (S): CB 62.548 62.548 62.673 -0.126 RESID 14 (S): H 8.531 8.531 8.715 -0.184 RESID 15 (I): N 123.637 123.637 122.051 1.586 RESID 15 (I): HA 3.945 3.945 3.888 0.057 RESID 15 (I): C 177.861 177.861 177.672 0.189 RESID 15 (I): CA 61.200 61.200 63.421 -2.221 RESID 15 (I): CB 35.886 35.886 36.509 -0.623 RESID 15 (I): H 7.206 7.206 8.267 -1.061 RESID 16 (R): N 116.694 116.694 117.568 -0.874 RESID 16 (R): HA 3.723 3.723 4.192 -0.469 RESID 16 (R): C 177.448 177.448 177.760 -0.312 RESID 16 (R): CA 61.573 61.573 59.036 2.537 RESID 16 (R): CB 30.447 30.447 30.155 0.291 RESID 16 (R): H 7.562 7.562 7.614 -0.052 RESID 17 (W): N 116.848 116.848 123.148 -6.300 RESID 17 (W): HA 4.471 4.471 4.474 -0.003 RESID 17 (W): CA 60.440 60.440 60.644 -0.204 RESID 17 (W): CB 29.292 29.292 29.742 -0.450 RESID 17 (W): H 8.005 8.005 7.528 0.477 RESID 18 (V): N 116.964 116.964 117.283 -0.319 RESID 18 (V): HA 3.675 3.675 2.903 0.772 RESID 18 (V): C 179.181 179.181 176.977 2.204 RESID 18 (V): CA 65.708 65.708 65.804 -0.096 RESID 18 (V): CB 31.637 31.637 30.737 0.900 RESID 18 (V): H 8.110 8.110 8.627 -0.517 RESID 19 (L): N 120.186 120.186 119.039 1.147 RESID 19 (L): HA 4.075 4.075 4.242 -0.167 RESID 19 (L): C 177.778 177.778 178.777 -0.999 RESID 19 (L): CA 57.822 57.822 56.989 0.833 RESID 19 (L): CB 41.781 41.781 42.031 -0.249 RESID 19 (L): H 8.073 8.073 7.564 0.509 RESID 20 (E): N 120.193 120.193 120.753 -0.560 RESID 20 (E): HA 3.941 3.941 3.927 0.014 RESID 20 (E): C 178.603 178.603 178.882 -0.279 RESID 20 (E): CA 60.610 60.610 59.994 0.616 RESID 20 (E): CB 29.088 29.088 29.742 -0.654 RESID 20 (E): H 8.387 8.387 7.931 0.456 RESID 21 (R): N 116.076 116.076 117.233 -1.157 RESID 21 (R): HA 3.893 3.893 3.888 0.005 RESID 21 (R): C 179.676 179.676 178.246 1.430 RESID 21 (R): CA 58.449 58.449 58.814 -0.365 RESID 21 (R): CB 29.853 29.853 29.225 0.628 RESID 21 (R): H 7.602 7.602 8.246 -0.644 RESID 22 (A): N 122.405 122.405 122.617 -0.212 RESID 22 (A): HA 4.097 4.097 4.092 0.005 RESID 22 (A): C 180.501 180.501 179.574 0.927 RESID 22 (A): CA 54.578 54.578 54.348 0.230 RESID 22 (A): CB 19.232 19.232 18.319 0.913 RESID 22 (A): H 7.992 7.992 7.348 0.644 RESID 23 (L): N 118.026 118.026 118.647 -0.621 RESID 23 (L): HA 4.001 4.001 3.975 0.026 RESID 23 (L): C 178.878 178.878 179.215 -0.337 RESID 23 (L): CA 57.721 57.721 57.290 0.431 RESID 23 (L): CB 39.655 39.655 41.720 -2.065 RESID 23 (L): H 8.825 8.825 7.559 1.266 RESID 24 (A): N 122.159 122.159 119.625 2.534 RESID 24 (A): HA 4.633 4.633 4.044 0.589 RESID 24 (A): C 183.141 183.141 178.531 4.610 RESID 24 (A): CA 54.747 54.747 54.254 0.493 RESID 24 (A): CB 17.702 17.702 18.630 -0.928 RESID 24 (A): H 8.125 8.125 8.155 -0.030 RESID 25 (G): N 106.891 106.891 105.440 1.451 RESID 25 (G): C 174.286 174.286 174.138 0.148 RESID 25 (G): CA 46.421 46.421 44.947 1.474 RESID 25 (G): H 7.870 7.870 7.693 0.177 RESID 26 (A): N 121.819 121.819 122.924 -1.105 RESID 26 (A): HA 4.499 4.499 4.629 -0.130 RESID 26 (A): C 176.953 176.953 177.943 -0.990 RESID 26 (A): CA 51.519 51.519 50.735 0.784 RESID 26 (A): CB 18.722 18.722 20.263 -1.541 RESID 26 (A): H 7.285 7.285 7.385 -0.100 RESID 27 (G): N 106.197 106.197 108.167 -1.970 RESID 27 (G): C 173.956 173.956 173.105 0.851 RESID 27 (G): CA 45.316 45.316 44.855 0.461 RESID 27 (G): H 7.824 7.824 8.714 -0.890 RESID 28 (L): N 120.291 120.291 118.213 2.078 RESID 28 (L): HA 4.575 4.575 4.714 -0.139 RESID 28 (L): C 175.881 175.881 176.222 -0.341 RESID 28 (L): CA 53.643 53.643 53.285 0.359 RESID 28 (L): CB 42.485 42.485 44.735 -2.250 RESID 28 (L): H 7.678 7.678 7.356 0.322 RESID 29 (T): N 118.040 118.040 116.849 1.191 RESID 29 (T): HA 4.335 4.335 4.277 0.058 RESID 29 (T): C 173.186 173.186 174.549 -1.363 RESID 29 (T): CA 62.479 62.479 64.236 -1.757 RESID 29 (T): CB 69.465 69.465 69.581 -0.116 RESID 29 (T): H 8.527 8.527 8.474 0.053 RESID 30 (C): N 128.387 128.387 123.994 4.393 RESID 30 (C): HA 5.943 5.943 5.342 0.601 RESID 30 (C): C 173.846 173.846 174.091 -0.245 RESID 30 (C): CA 56.362 56.362 56.008 0.354 RESID 30 (C): CB 29.480 29.480 29.196 0.284 RESID 30 (C): H 8.968 8.968 8.457 0.511 RESID 31 (T): N 126.481 126.481 124.202 2.279 RESID 31 (T): HA 4.433 4.433 4.390 0.043 RESID 31 (T): C 172.609 172.609 173.393 -0.784 RESID 31 (T): CA 61.951 61.951 61.491 0.460 RESID 31 (T): CB 70.567 70.567 69.498 1.069 RESID 31 (T): H 8.614 8.614 8.392 0.222 RESID 32 (T): N 116.418 116.418 118.127 -1.709 RESID 32 (T): HA 5.330 5.330 5.157 0.173 RESID 32 (T): C 172.306 172.306 173.131 -0.825 RESID 32 (T): CA 59.173 59.173 60.429 -1.256 RESID 32 (T): CB 70.917 70.917 69.915 1.002 RESID 32 (T): H 8.299 8.299 8.276 0.023 RESID 33 (F): N 118.067 118.067 124.039 -5.972 RESID 33 (F): HA 4.643 4.643 4.747 -0.104 RESID 33 (F): C 174.341 174.341 176.378 -2.037 RESID 33 (F): CA 56.532 56.532 56.581 -0.049 RESID 33 (F): CB 43.309 43.309 42.150 1.159 RESID 33 (F): H 8.890 8.890 8.753 0.137 RESID 34 (E): N 118.499 118.499 117.873 0.626 RESID 34 (E): HA 4.354 4.354 4.778 -0.424 RESID 34 (E): C 175.414 175.414 175.720 -0.306 RESID 34 (E): CA 56.692 56.692 56.019 0.673 RESID 34 (E): CB 31.467 31.467 31.811 -0.344 RESID 34 (E): H 9.023 9.023 9.005 0.018 RESID 35 (N): N 109.907 109.907 119.153 -9.246 RESID 35 (N): HA 4.781 4.781 4.935 -0.154 RESID 35 (N): C 175.139 175.139 176.509 -1.370 RESID 35 (N): CA 52.146 52.146 52.156 -0.010 RESID 35 (N): CB 41.323 41.323 39.506 1.817 RESID 35 (N): H 7.401 7.401 7.912 -0.511 RESID 36 (G): N 106.739 106.739 112.912 -6.173 RESID 36 (G): C 174.616 174.616 175.971 -1.355 RESID 36 (G): CA 47.016 47.016 47.305 -0.289 RESID 36 (G): H 8.877 8.877 9.001 -0.124 RESID 37 (N): N 120.462 120.462 119.866 0.596 RESID 37 (N): HA 4.362 4.362 4.457 -0.095 RESID 37 (N): C 178.686 178.686 176.692 1.994 RESID 37 (N): CA 56.532 56.532 55.643 0.889 RESID 37 (N): CB 37.584 37.584 38.069 -0.485 RESID 37 (N): H 8.366 8.366 8.691 -0.325 RESID 38 (E): N 119.360 119.360 118.555 0.805 RESID 38 (E): HA 4.070 4.070 4.164 -0.094 RESID 38 (E): C 179.263 179.263 178.067 1.196 RESID 38 (E): CA 58.632 58.632 58.316 0.316 RESID 38 (E): CB 30.532 30.532 29.748 0.784 RESID 38 (E): H 7.990 7.990 7.868 0.122 RESID 39 (V): N 119.259 119.259 118.939 0.320 RESID 39 (V): HA 2.768 2.768 3.208 -0.440 RESID 39 (V): C 176.431 176.431 177.609 -1.178 RESID 39 (V): CA 64.943 64.943 64.058 0.885 RESID 39 (V): CB 31.075 31.075 31.382 -0.307 RESID 39 (V): H 6.883 6.883 7.808 -0.925 RESID 40 (L): N 119.627 119.627 122.135 -2.508 RESID 40 (L): HA 3.927 3.927 3.986 -0.059 RESID 40 (L): C 179.538 179.538 178.330 1.208 RESID 40 (L): CA 57.940 57.940 58.246 -0.306 RESID 40 (L): CB 41.068 41.068 41.170 -0.102 RESID 40 (L): H 7.692 7.692 7.525 0.167 RESID 41 (A): N 120.051 120.051 119.868 0.183 RESID 41 (A): HA 4.140 4.140 4.119 0.021 RESID 41 (A): C 180.528 180.528 179.502 1.026 RESID 41 (A): CA 54.650 54.650 54.470 0.180 RESID 41 (A): CB 17.866 17.866 17.923 -0.057 RESID 41 (A): H 7.553 7.553 7.579 -0.026 RESID 42 (A): N 122.731 122.731 122.181 0.550 RESID 42 (A): HA 4.199 4.199 4.114 0.085 RESID 42 (A): C 180.198 180.198 180.163 0.035 RESID 42 (A): CA 55.032 55.032 54.622 0.410 RESID 42 (A): CB 19.399 19.399 18.051 1.348 RESID 42 (A): H 7.604 7.604 7.571 0.033 RESID 43 (L): N 119.131 119.131 118.478 0.653 RESID 43 (L): HA 5.206 5.206 3.993 1.213 RESID 43 (L): C 177.421 177.421 179.005 -1.584 RESID 43 (L): CA 55.545 55.545 57.456 -1.911 RESID 43 (L): CB 42.604 42.604 41.055 1.549 RESID 43 (L): H 8.288 8.288 8.075 0.213 RESID 44 (A): N 119.065 119.065 118.158 0.907 RESID 44 (A): HA 4.229 4.229 4.180 0.049 RESID 44 (A): C 178.686 178.686 178.246 0.440 RESID 44 (A): CA 54.238 54.238 53.665 0.573 RESID 44 (A): CB 18.516 18.516 18.411 0.105 RESID 44 (A): H 7.302 7.302 7.686 -0.384 RESID 45 (S): N 108.656 108.656 114.720 -6.064 RESID 45 (S): HA 4.742 4.742 4.396 0.346 RESID 45 (S): C 173.296 173.296 176.093 -2.797 RESID 45 (S): CA 58.656 58.656 61.177 -2.521 RESID 45 (S): CB 65.407 65.407 63.812 1.595 RESID 45 (S): H 7.728 7.728 8.049 -0.321 RESID 46 (K): N 123.016 123.016 116.526 6.490 RESID 46 (K): HA 4.586 4.586 4.653 -0.067 RESID 46 (K): C 172.719 172.719 175.983 -3.264 RESID 46 (K): CA 55.512 55.512 56.336 -0.824 RESID 46 (K): CB 36.225 36.225 33.903 2.322 RESID 46 (K): H 8.101 8.101 7.969 0.132 RESID 47 (T): N 111.780 111.780 113.451 -1.671 RESID 47 (T): HA 4.282 4.282 3.880 0.402 RESID 47 (T): CA 57.806 57.806 62.259 -4.453 RESID 47 (T): CB 70.594 70.594 67.999 2.595 RESID 47 (T): H 7.677 7.677 7.785 -0.108 RESID 48 (P): HA 3.905 3.905 3.956 -0.051 RESID 48 (P): C 172.966 172.966 175.452 -2.486 RESID 48 (P): CA 60.865 60.865 62.438 -1.573 RESID 48 (P): CB 30.277 30.277 31.538 -1.262 RESID 49 (D): N 115.035 115.035 117.787 -2.752 RESID 49 (D): HA 4.444 4.444 4.839 -0.395 RESID 49 (D): C 175.634 175.634 175.478 0.156 RESID 49 (D): CA 56.447 56.447 54.710 1.737 RESID 49 (D): CB 42.512 42.512 43.609 -1.097 RESID 49 (D): H 8.502 8.502 8.211 0.291 RESID 50 (V): N 112.082 112.082 116.581 -4.499 RESID 50 (V): HA 4.280 4.280 4.476 -0.196 RESID 50 (V): C 171.454 171.454 172.807 -1.353 RESID 50 (V): CA 60.562 60.562 62.052 -1.490 RESID 50 (V): CB 34.636 34.636 34.686 -0.050 RESID 50 (V): H 7.173 7.173 7.115 0.058 RESID 51 (L): N 128.247 128.247 127.172 1.075 RESID 51 (L): HA 5.319 5.319 5.381 -0.062 RESID 51 (L): C 173.104 173.104 174.969 -1.865 RESID 51 (L): CA 53.218 53.218 53.049 0.169 RESID 51 (L): CB 46.506 46.506 46.668 -0.162 RESID 51 (L): H 8.059 8.059 7.968 0.091 RESID 52 (L): N 128.407 128.407 122.162 6.245 RESID 52 (L): HA 5.501 5.501 4.996 0.505 RESID 52 (L): C 175.414 175.414 175.942 -0.528 RESID 52 (L): CA 54.323 54.323 54.148 0.176 RESID 52 (L): CB 44.521 44.521 42.730 1.791 RESID 52 (L): H 9.242 9.242 8.296 0.946 RESID 53 (S): N 114.946 114.946 117.966 -3.020 RESID 53 (S): HA 5.595 5.595 4.427 1.168 RESID 53 (S): C 174.644 174.644 174.272 0.372 RESID 53 (S): CA 55.954 55.954 58.781 -2.827 RESID 53 (S): CB 66.473 66.473 64.676 1.797 RESID 53 (S): H 8.695 8.695 7.940 0.755 RESID 54 (D): N 128.341 128.341 125.267 3.074 RESID 54 (D): HA 5.325 5.325 4.747 0.578 RESID 54 (D): C 176.816 176.816 176.009 0.807 RESID 54 (D): CA 54.493 54.493 53.595 0.898 RESID 54 (D): CB 42.328 42.328 42.556 -0.228 RESID 54 (D): H 7.886 7.886 8.479 -0.593 RESID 55 (I): N 121.229 121.229 117.618 3.611 RESID 55 (I): HA 4.185 4.185 3.752 0.433 RESID 55 (I): C 175.084 175.084 174.254 0.830 RESID 55 (I): CA 61.542 61.542 62.245 -0.702 RESID 55 (I): CB 39.029 39.029 36.065 2.964 RESID 55 (I): H 8.722 8.722 8.115 0.607 RESID 56 (R): N 124.188 124.188 121.797 2.391 RESID 56 (R): HA 4.505 4.505 4.482 0.023 RESID 56 (R): C 175.661 175.661 174.974 0.687 RESID 56 (R): CA 55.441 55.441 55.875 -0.434 RESID 56 (R): CB 30.362 30.362 31.796 -1.434 RESID 56 (R): H 8.499 8.499 8.482 0.017 RESID 57 (M): N 122.581 122.581 118.033 4.548 RESID 57 (M): HA 4.821 4.821 5.194 -0.373 RESID 57 (M): CA 53.132 53.132 52.196 0.936 RESID 57 (M): CB 33.445 33.445 33.023 0.423 RESID 57 (M): H 7.956 7.956 7.953 0.003 RESID 58 (P): HA 4.393 4.393 4.436 -0.043 RESID 58 (P): C 177.806 177.806 177.976 -0.170 RESID 58 (P): CA 63.499 63.499 64.354 -0.855 RESID 58 (P): CB 31.807 31.807 31.999 -0.192 RESID 59 (G): N 111.082 111.082 109.676 1.406 RESID 59 (G): C 173.626 173.626 174.378 -0.752 RESID 59 (G): CA 45.590 45.590 45.858 -0.268 RESID 59 (G): H 8.653 8.653 8.280 0.373 RESID 60 (M): N 120.052 120.052 118.960 1.092 RESID 60 (M): HA 4.525 4.525 4.512 0.013 RESID 60 (M): C 173.956 173.956 176.610 -2.654 RESID 60 (M): CA 55.047 55.047 54.599 0.448 RESID 60 (M): CB 34.506 34.506 33.970 0.536 RESID 60 (M): H 7.968 7.968 8.050 -0.082 RESID 61 (D): N 121.306 121.306 121.071 0.235 RESID 61 (D): HA 4.704 4.704 4.390 0.314 RESID 61 (D): C 176.761 176.761 176.934 -0.173 RESID 61 (D): CA 53.729 53.729 55.974 -2.244 RESID 61 (D): CB 41.069 41.069 41.169 -0.099 RESID 61 (D): H 8.379 8.379 8.671 -0.292 RESID 62 (G): N 110.874 110.874 105.313 5.561 RESID 62 (G): C 175.194 175.194 175.218 -0.024 RESID 62 (G): CA 47.101 47.101 45.184 1.917 RESID 62 (G): H 8.707 8.707 7.852 0.855 RESID 63 (L): N 121.299 121.299 120.361 0.938 RESID 63 (L): HA 4.177 4.177 4.417 -0.240 RESID 63 (L): C 178.356 178.356 178.138 0.218 RESID 63 (L): CA 56.878 56.878 55.748 1.131 RESID 63 (L): CB 41.238 41.238 40.185 1.053 RESID 63 (L): H 8.045 8.045 8.089 -0.044 RESID 64 (A): N 122.741 122.741 123.507 -0.766 RESID 64 (A): HA 4.062 4.062 4.097 -0.035 RESID 64 (A): C 180.556 180.556 179.202 1.354 RESID 64 (A): CA 54.615 54.615 55.135 -0.520 RESID 64 (A): CB 18.000 18.000 17.833 0.167 RESID 64 (A): H 7.859 7.859 8.163 -0.304 RESID 65 (L): N 120.287 120.287 113.807 6.480 RESID 65 (L): HA 4.062 4.062 4.346 -0.284 RESID 65 (L): C 178.191 178.191 178.463 -0.272 RESID 65 (L): CA 58.019 58.019 56.558 1.461 RESID 65 (L): CB 41.238 41.238 41.975 -0.737 RESID 65 (L): H 8.022 8.022 7.702 0.320 RESID 66 (L): N 118.738 118.738 120.318 -1.580 RESID 66 (L): HA 3.858 3.858 4.186 -0.328 RESID 66 (L): C 178.631 178.631 178.803 -0.172 RESID 66 (L): CA 58.346 58.346 56.298 2.048 RESID 66 (L): CB 41.238 41.238 40.828 0.410 RESID 66 (L): H 8.101 8.101 7.656 0.445 RESID 67 (K): N 117.842 117.842 118.157 -0.315 RESID 67 (K): HA 3.982 3.982 4.089 -0.107 RESID 67 (K): C 179.263 179.263 178.705 0.558 RESID 67 (K): CA 59.797 59.797 59.095 0.702 RESID 67 (K): CB 32.207 32.207 32.297 -0.090 RESID 67 (K): H 8.010 8.010 8.336 -0.326 RESID 68 (Q): N 118.875 118.875 117.852 1.023 RESID 68 (Q): HA 4.056 4.056 4.281 -0.225 RESID 68 (Q): C 179.071 179.071 177.416 1.655 RESID 68 (Q): CA 59.073 59.073 58.306 0.767 RESID 68 (Q): CB 28.611 28.611 28.520 0.091 RESID 68 (Q): H 7.809 7.809 7.521 0.288 RESID 69 (I): N 120.377 120.377 120.990 -0.613 RESID 69 (I): HA 3.530 3.530 3.939 -0.409 RESID 69 (I): C 177.421 177.421 177.900 -0.479 RESID 69 (I): CA 65.878 65.878 64.586 1.292 RESID 69 (I): CB 37.584 37.584 37.694 -0.110 RESID 69 (I): H 8.481 8.481 7.547 0.934 RESID 70 (K): N 117.873 117.873 117.606 0.267 RESID 70 (K): HA 3.960 3.960 4.129 -0.169 RESID 70 (K): C 178.053 178.053 178.169 -0.116 RESID 70 (K): CA 57.088 57.088 58.666 -1.578 RESID 70 (K): CB 31.212 31.212 31.991 -0.779 RESID 70 (K): H 8.220 8.220 7.774 0.446 RESID 71 (Q): N 116.315 116.315 117.650 -1.335 RESID 71 (Q): HA 3.992 3.992 4.184 -0.192 RESID 71 (Q): C 177.366 177.366 178.100 -0.734 RESID 71 (Q): CA 58.190 58.190 57.935 0.255 RESID 71 (Q): CB 28.665 28.665 28.920 -0.255 RESID 71 (Q): H 7.601 7.601 7.880 -0.279 RESID 72 (R): N 116.530 116.530 116.894 -0.364 RESID 72 (R): HA 4.030 4.030 4.053 -0.023 RESID 72 (R): C 175.826 175.826 176.033 -0.207 RESID 72 (R): CA 57.222 57.222 57.367 -0.145 RESID 72 (R): CB 31.802 31.802 31.646 0.156 RESID 72 (R): H 7.301 7.301 8.174 -0.873 RESID 73 (H): N 116.755 116.755 116.001 0.754 RESID 73 (H): HA 4.960 4.960 4.847 0.113 RESID 73 (H): CA 53.218 53.218 53.263 -0.045 RESID 73 (H): CB 30.562 30.562 30.493 0.069 RESID 73 (H): H 8.331 8.331 7.810 0.521 RESID 74 (P): HA 4.499 4.499 4.370 0.129 RESID 74 (P): C 178.466 178.466 177.826 0.640 RESID 74 (P): CA 65.113 65.113 65.115 -0.002 RESID 74 (P): CB 32.095 32.095 32.442 -0.347 RESID 75 (M): N 114.814 114.814 114.111 0.703 RESID 75 (M): HA 4.567 4.567 4.567 0.000 RESID 75 (M): C 176.046 176.046 175.719 0.327 RESID 75 (M): CA 54.266 54.266 55.995 -1.729 RESID 75 (M): CB 31.288 31.288 32.054 -0.766 RESID 75 (M): H 8.623 8.623 7.702 0.921 RESID 76 (L): N 125.533 125.533 123.638 1.895 RESID 76 (L): HA 4.305 4.305 4.786 -0.481 RESID 76 (L): CA 53.112 53.112 51.540 1.572 RESID 76 (L): CB 43.685 43.685 43.574 0.111 RESID 76 (L): H 7.337 7.337 7.117 0.220 RESID 77 (P): HA 4.446 4.446 4.465 -0.019 RESID 77 (P): C 174.974 174.974 175.244 -0.270 RESID 77 (P): CA 62.827 62.827 62.453 0.374 RESID 77 (P): CB 31.722 31.722 31.837 -0.115 RESID 78 (V): N 123.779 123.779 122.384 1.395 RESID 78 (V): HA 5.024 5.024 4.739 0.285 RESID 78 (V): C 175.441 175.441 175.304 0.137 RESID 78 (V): CA 60.193 60.193 60.580 -0.387 RESID 78 (V): CB 34.294 34.294 35.728 -1.434 RESID 78 (V): H 8.317 8.317 8.178 0.139 RESID 79 (I): N 128.334 128.334 121.368 6.966 RESID 79 (I): HA 4.481 4.481 4.776 -0.295 RESID 79 (I): C 174.479 174.479 174.510 -0.031 RESID 79 (I): CA 59.522 59.522 59.862 -0.341 RESID 79 (I): CB 39.963 39.963 41.868 -1.905 RESID 79 (I): H 9.292 9.292 8.565 0.727 RESID 80 (I): N 127.023 127.023 123.169 3.854 RESID 80 (I): HA 4.859 4.859 4.405 0.454 RESID 80 (I): C 175.029 175.029 175.167 -0.138 RESID 80 (I): CA 58.157 58.157 59.304 -1.147 RESID 80 (I): CB 37.944 37.944 39.771 -1.827 RESID 80 (I): H 7.938 7.938 8.701 -0.763 RESID 81 (M): N 127.255 127.255 125.840 1.415 RESID 81 (M): HA 5.521 5.521 5.270 0.251 RESID 81 (M): C 174.534 174.534 175.233 -0.699 RESID 81 (M): CA 53.513 53.513 55.300 -1.787 RESID 81 (M): CB 35.483 35.483 35.240 0.243 RESID 81 (M): H 8.801 8.801 8.337 0.464 RESID 82 (T): N 112.857 112.857 118.371 -5.514 RESID 82 (T): HA 4.914 4.914 4.456 0.458 RESID 82 (T): C 172.581 172.581 173.099 -0.518 RESID 82 (T): CA 59.561 59.561 62.589 -3.028 RESID 82 (T): CB 69.989 69.989 69.284 0.704 RESID 82 (T): H 7.623 7.623 8.427 -0.804 RESID 83 (A): N 129.541 129.541 122.975 6.566 RESID 83 (A): HA 4.708 4.708 4.131 0.577 RESID 83 (A): CA 52.538 52.538 53.138 -0.600 RESID 83 (A): CB 19.147 19.147 16.787 2.360 RESID 83 (A): H 9.149 9.149 8.092 1.057 RESID 84 (H): HA 4.272 4.272 4.747 -0.475 RESID 84 (H): CA 59.700 59.700 55.571 4.129 RESID 84 (H): CB 30.018 30.018 30.499 -0.481 RESID 85 (S): N 112.633 112.633 119.919 -7.286 RESID 85 (S): HA 4.198 4.198 3.869 0.329 RESID 85 (S): C 174.506 174.506 175.818 -1.312 RESID 85 (S): CA 59.823 59.823 61.513 -1.690 RESID 85 (S): CB 62.693 62.693 62.538 0.155 RESID 85 (S): H 8.224 8.224 8.928 -0.704 RESID 86 (D): N 120.886 120.886 121.111 -0.225 RESID 86 (D): HA 4.936 4.936 4.220 0.716 RESID 86 (D): C 175.881 175.881 178.046 -2.165 RESID 86 (D): CA 53.934 53.934 56.913 -2.979 RESID 86 (D): CB 42.003 42.003 40.494 1.509 RESID 86 (D): H 7.608 7.608 8.104 -0.496 RESID 87 (L): N 121.913 121.913 119.670 2.243 RESID 87 (L): HA 3.919 3.919 3.709 0.210 RESID 87 (L): C 177.586 177.586 178.288 -0.702 RESID 87 (L): CA 57.837 57.837 58.133 -0.296 RESID 87 (L): CB 42.315 42.315 41.728 0.586 RESID 87 (L): H 7.498 7.498 7.981 -0.483 RESID 88 (D): N 117.621 117.621 118.568 -0.947 RESID 88 (D): HA 4.272 4.272 4.197 0.075 RESID 88 (D): C 178.246 178.246 177.923 0.323 RESID 88 (D): CA 56.810 56.810 58.135 -1.325 RESID 88 (D): CB 40.134 40.134 40.550 -0.416 RESID 88 (D): H 8.322 8.322 7.646 0.676 RESID 89 (A): N 122.874 122.874 120.476 2.398 RESID 89 (A): HA 4.094 4.094 4.406 -0.312 RESID 89 (A): C 179.346 179.346 179.261 0.085 RESID 89 (A): CA 54.153 54.153 54.438 -0.285 RESID 89 (A): CB 18.261 18.261 18.746 -0.485 RESID 89 (A): H 7.838 7.838 7.449 0.389 RESID 90 (A): N 121.673 121.673 121.699 -0.026 RESID 90 (A): HA 3.933 3.933 4.087 -0.154 RESID 90 (A): C 178.686 178.686 179.789 -1.103 RESID 90 (A): CA 54.663 54.663 54.734 -0.071 RESID 90 (A): CB 18.382 18.382 17.904 0.478 RESID 90 (A): H 7.896 7.896 8.196 -0.300 RESID 91 (V): N 117.749 117.749 118.706 -0.957 RESID 91 (V): HA 3.612 3.612 3.949 -0.337 RESID 91 (V): C 178.411 178.411 178.550 -0.139 RESID 91 (V): CA 65.181 65.181 66.850 -1.669 RESID 91 (V): CB 31.637 31.637 31.904 -0.267 RESID 91 (V): H 8.098 8.098 8.438 -0.340 RESID 92 (S): N 114.942 114.942 113.325 1.617 RESID 92 (S): HA 4.231 4.231 4.390 -0.159 RESID 92 (S): C 175.826 175.826 174.876 0.950 RESID 92 (S): CA 60.649 60.649 59.986 0.663 RESID 92 (S): CB 63.063 63.063 63.221 -0.158 RESID 92 (S): H 7.825 7.825 7.981 -0.156 RESID 93 (A): N 122.580 122.580 123.007 -0.427 RESID 93 (A): HA 4.057 4.057 4.270 -0.213 RESID 93 (A): C 178.906 178.906 179.208 -0.302 RESID 93 (A): CA 54.317 54.317 54.291 0.026 RESID 93 (A): CB 18.297 18.297 18.901 -0.604 RESID 93 (A): H 7.861 7.861 8.254 -0.393 RESID 94 (Y): N 118.447 118.447 121.121 -2.674 RESID 94 (Y): HA 4.492 4.492 4.210 0.282 RESID 94 (Y): C 177.393 177.393 176.865 0.528 RESID 94 (Y): CA 59.251 59.251 60.711 -1.460 RESID 94 (Y): CB 38.434 38.434 38.571 -0.137 RESID 94 (Y): H 8.150 8.150 7.883 0.267 RESID 95 (Q): N 119.787 119.787 115.889 3.898 RESID 95 (Q): HA 4.043 4.043 3.988 0.055 RESID 95 (Q): C 176.981 176.981 176.808 0.173 RESID 95 (Q): CA 57.466 57.466 56.855 0.611 RESID 95 (Q): CB 28.089 28.089 27.455 0.634 RESID 95 (Q): H 8.271 8.271 7.824 0.447 RESID 96 (Q): N 117.878 117.878 119.438 -1.560 RESID 96 (Q): HA 4.345 4.345 4.258 0.087 RESID 96 (Q): C 175.854 175.854 176.227 -0.373 RESID 96 (Q): CA 56.171 56.171 55.943 0.228 RESID 96 (Q): CB 28.475 28.475 27.625 0.850 RESID 96 (Q): H 7.944 7.944 7.950 -0.006 RESID 97 (G): N 106.670 106.670 105.863 0.807 RESID 97 (G): C 174.231 174.231 172.875 1.356 RESID 97 (G): CA 45.486 45.486 44.820 0.666 RESID 97 (G): H 7.949 7.949 7.449 0.500 RESID 98 (A): N 122.898 122.898 120.262 2.636 RESID 98 (A): HA 4.375 4.375 4.542 -0.167 RESID 98 (A): C 175.991 175.991 175.456 0.535 RESID 98 (A): CA 52.168 52.168 49.874 2.294 RESID 98 (A): CB 18.969 18.969 20.714 -1.745 RESID 98 (A): H 7.808 7.808 7.140 0.668 RESID 99 (F): N 123.484 123.484 119.150 4.334 RESID 99 (F): HA 4.350 4.350 4.357 -0.007 RESID 99 (F): CA 59.456 59.456 57.465 1.991 RESID 99 (F): CB 40.440 40.440 40.962 -0.522 RESID 99 (F): H 7.704 7.704 8.219 -0.515 RESID 100 (D): HA 4.504 4.504 3.906 0.598 RESID 100 (D): CA 52.482 52.482 54.024 -1.542 RESID 100 (D): CB 44.200 44.200 40.002 4.198 RESID 101 (Y): N 118.148 118.148 121.524 -3.376 RESID 101 (Y): HA 5.448 5.448 4.476 0.972 RESID 101 (Y): C 173.159 173.159 174.459 -1.300 RESID 101 (Y): CA 55.987 55.987 57.004 -1.017 RESID 101 (Y): CB 41.898 41.898 38.933 2.965 RESID 101 (Y): H 9.546 9.546 7.446 2.100 RESID 102 (L): N 124.100 124.100 120.436 3.664 RESID 102 (L): HA 4.720 4.720 5.065 -0.345 RESID 102 (L): CA 50.499 50.499 51.654 -1.155 RESID 102 (L): CB 45.061 45.061 44.822 0.239 RESID 102 (L): H 8.901 8.901 8.801 0.100 RESID 103 (P): HA 4.893 4.893 4.535 0.358 RESID 103 (P): C 175.524 175.524 175.625 -0.101 RESID 103 (P): CA 61.885 61.885 62.830 -0.945 RESID 103 (P): CB 31.807 31.807 32.494 -0.687 RESID 104 (K): N 118.848 118.848 121.161 -2.313 RESID 104 (K): HA 4.513 4.513 4.912 -0.399 RESID 104 (K): CA 53.218 53.218 53.203 0.015 RESID 104 (K): CB 34.744 34.744 32.443 2.301 RESID 104 (K): H 8.279 8.279 8.081 0.198 RESID 105 (P): HA 4.299 4.299 4.423 -0.124 RESID 105 (P): C 175.001 175.001 175.107 -0.106 RESID 105 (P): CA 62.394 62.394 62.673 -0.279 RESID 105 (P): CB 34.095 34.095 32.013 2.082 RESID 106 (F): N 116.607 116.607 115.079 1.528 RESID 106 (F): HA 5.170 5.170 4.797 0.373 RESID 106 (F): C 175.221 175.221 174.353 0.868 RESID 106 (F): CA 53.435 53.435 55.768 -2.333 RESID 106 (F): CB 40.400 40.400 40.092 0.308 RESID 106 (F): H 7.457 7.457 7.423 0.034 RESID 107 (D): N 122.214 122.214 122.530 -0.316 RESID 107 (D): HA 4.832 4.832 5.061 -0.230 RESID 107 (D): C 177.778 177.778 176.894 0.884 RESID 107 (D): CA 53.242 53.242 53.606 -0.364 RESID 107 (D): CB 42.597 42.597 41.084 1.513 RESID 107 (D): H 9.022 9.022 8.701 0.321 RESID 108 (I): N 127.706 127.706 124.840 2.866 RESID 108 (I): HA 3.965 3.965 3.768 0.197 RESID 108 (I): C 176.046 176.046 176.996 -0.950 RESID 108 (I): CA 62.989 62.989 65.147 -2.158 RESID 108 (I): CB 37.754 37.754 38.060 -0.306 RESID 108 (I): H 8.860 8.860 8.810 0.050 RESID 109 (D): N 120.058 120.058 118.381 1.677 RESID 109 (D): HA 4.388 4.388 4.341 0.047 RESID 109 (D): C 179.786 179.786 179.024 0.762 RESID 109 (D): CA 57.494 57.494 57.765 -0.271 RESID 109 (D): CB 40.054 40.054 39.903 0.152 RESID 109 (D): H 8.079 8.079 8.728 -0.649 RESID 110 (E): N 121.559 121.559 119.893 1.666 RESID 110 (E): HA 4.068 4.068 4.208 -0.140 RESID 110 (E): C 179.043 179.043 178.361 0.682 RESID 110 (E): CA 58.826 58.826 58.336 0.490 RESID 110 (E): CB 29.343 29.343 29.816 -0.473 RESID 110 (E): H 8.012 8.012 8.037 -0.025 RESID 111 (A): N 122.267 122.267 123.343 -1.076 RESID 111 (A): HA 3.754 3.754 3.965 -0.211 RESID 111 (A): C 178.493 178.493 179.476 -0.983 RESID 111 (A): CA 55.172 55.172 55.085 0.087 RESID 111 (A): CB 18.382 18.382 18.264 0.118 RESID 111 (A): H 7.897 7.897 7.950 -0.053 RESID 112 (V): N 116.527 116.527 118.020 -1.493 RESID 112 (V): HA 3.167 3.167 3.492 -0.325 RESID 112 (V): C 177.201 177.201 177.738 -0.537 RESID 112 (V): CA 67.145 67.145 66.661 0.484 RESID 112 (V): CB 31.552 31.552 31.682 -0.130 RESID 112 (V): H 8.018 8.018 8.450 -0.432 RESID 113 (A): N 119.895 119.895 120.969 -1.074 RESID 113 (A): HA 4.138 4.138 4.237 -0.099 RESID 113 (A): CA 54.832 54.832 54.371 0.461 RESID 113 (A): CB 17.872 17.872 18.530 -0.658 RESID 113 (A): H 7.673 7.673 7.430 0.243 RESID 114 (L): N 120.650 120.650 120.405 0.245 RESID 114 (L): HA 4.083 4.083 4.163 -0.080 RESID 114 (L): C 178.466 178.466 178.351 0.115 RESID 114 (L): CA 58.020 58.020 57.518 0.502 RESID 114 (L): CB 41.833 41.833 42.135 -0.302 RESID 114 (L): H 7.840 7.840 7.618 0.222 RESID 115 (V): N 119.480 119.480 118.197 1.283 RESID 115 (V): HA 3.212 3.212 3.503 -0.291 RESID 115 (V): C 177.448 177.448 176.910 0.538 RESID 115 (V): CA 67.201 67.201 64.534 2.667 RESID 115 (V): CB 30.672 30.672 31.763 -1.091 RESID 115 (V): H 7.824 7.824 7.735 0.089 RESID 116 (E): N 117.473 117.473 120.373 -2.900 RESID 116 (E): HA 3.789 3.789 3.828 -0.039 RESID 116 (E): C 179.566 179.566 178.904 0.662 RESID 116 (E): CA 59.930 59.930 60.397 -0.467 RESID 116 (E): CB 29.096 29.096 29.371 -0.275 RESID 116 (E): H 8.465 8.465 7.493 0.972 RESID 117 (R): N 120.128 120.128 117.072 3.056 RESID 117 (R): HA 4.064 4.064 4.033 0.031 RESID 117 (R): C 178.438 178.438 178.296 0.142 RESID 117 (R): CA 59.278 59.278 58.705 0.573 RESID 117 (R): CB 30.277 30.277 29.602 0.675 RESID 117 (R): H 8.012 8.012 7.703 0.309 RESID 118 (A): N 122.270 122.270 121.414 0.856 RESID 118 (A): HA 3.456 3.456 3.845 -0.389 RESID 118 (A): C 178.741 178.741 178.638 0.103 RESID 118 (A): CA 54.578 54.578 54.059 0.519 RESID 118 (A): CB 18.158 18.158 18.441 -0.283 RESID 118 (A): H 7.958 7.958 7.353 0.605 RESID 119 (I): N 115.269 115.269 116.464 -1.195 RESID 119 (I): HA 3.728 3.728 3.771 -0.043 RESID 119 (I): C 177.366 177.366 177.793 -0.427 RESID 119 (I): CA 63.669 63.669 63.899 -0.230 RESID 119 (I): CB 37.798 37.798 38.359 -0.561 RESID 119 (I): H 7.753 7.753 7.643 0.110 RESID 120 (S): N 115.135 115.135 114.454 0.681 RESID 120 (S): HA 4.275 4.275 4.249 0.026 RESID 120 (S): C 175.084 175.084 174.637 0.447 RESID 120 (S): CA 59.816 59.816 60.162 -0.346 RESID 120 (S): CB 63.380 63.380 63.080 0.300 RESID 120 (S): H 7.816 7.816 8.337 -0.521 RESID 121 (H): N 119.908 119.908 119.910 -0.002 RESID 121 (H): HA 4.422 4.422 4.159 0.263 RESID 121 (H): C 175.029 175.029 177.404 -2.375 RESID 121 (H): CA 57.236 57.236 59.225 -1.990 RESID 121 (H): CB 29.428 29.428 29.877 -0.449 RESID 121 (H): H 7.910 7.910 7.344 0.566 RESID 122 (Y): N 118.880 118.880 118.903 -0.023 RESID 122 (Y): HA 4.426 4.426 4.366 0.060 RESID 122 (Y): C 175.276 175.276 177.108 -1.832 RESID 122 (Y): CA 58.449 58.449 59.692 -1.243 RESID 122 (Y): CB 38.604 38.604 37.800 0.804 RESID 122 (Y): H 7.766 7.766 7.077 0.689 RESID 123 (Q): N 121.479 121.479 118.166 3.313 RESID 123 (Q): HA 4.270 4.270 4.354 -0.084 RESID 123 (Q): C 174.534 174.534 176.108 -1.574 RESID 123 (Q): CA 55.512 55.512 54.906 0.606 RESID 123 (Q): CB 29.768 29.768 27.759 2.009 RESID 123 (Q): H 7.878 7.878 7.767 0.111 N HA C CA CB H RESID 3 (R): 0.143 -0.090 0.306 -0.195 0.816 -0.335 RESID 4 (G): -1.918 ----- -2.750 0.502 ----- -0.067 RESID 5 (I): -3.804 0.649 0.512 -1.301 0.499 1.654 RESID 6 (V): 1.334 -0.120 -1.377 -1.269 0.916 1.190 RESID 7 (W): -1.106 1.178 -0.342 -1.439 0.953 -0.063 RESID 8 (V): 3.967 0.604 0.027 -0.697 -0.495 -0.757 RESID 9 (V): 3.136 0.320 -0.298 -0.449 -1.819 0.856 RESID 10 (D): -2.249 -0.451 0.877 1.220 0.512 -0.333 RESID 11 (D): 9.068 -0.398 0.999 2.124 -0.877 0.418 RESID 12 (D): 2.906 -0.240 0.332 -0.129 -2.288 1.453 RESID 13 (S): 5.934 -0.541 0.199 -0.241 -0.666 0.047 RESID 14 (S): 2.843 -0.008 -0.223 0.211 -0.126 -0.184 RESID 15 (I): 1.586 0.057 0.189 -2.221 -0.623 -1.061 RESID 16 (R): -0.874 -0.469 -0.312 2.537 0.291 -0.052 RESID 17 (W): -6.300 -0.003 ----- -0.204 -0.450 0.477 RESID 18 (V): -0.319 0.772 2.204 -0.096 0.900 -0.517 RESID 19 (L): 1.147 -0.167 -0.999 0.833 -0.249 0.509 RESID 20 (E): -0.560 0.014 -0.279 0.616 -0.654 0.456 RESID 21 (R): -1.157 0.005 1.430 -0.365 0.628 -0.644 RESID 22 (A): -0.212 0.005 0.927 0.230 0.913 0.644 RESID 23 (L): -0.621 0.026 -0.337 0.431 -2.065 1.266 RESID 24 (A): 2.534 0.589 4.610 0.493 -0.928 -0.030 RESID 25 (G): 1.451 ----- 0.148 1.474 ----- 0.177 RESID 26 (A): -1.105 -0.130 -0.990 0.784 -1.541 -0.100 RESID 27 (G): -1.970 ----- 0.851 0.461 ----- -0.890 RESID 28 (L): 2.078 -0.139 -0.341 0.359 -2.250 0.322 RESID 29 (T): 1.191 0.058 -1.363 -1.757 -0.116 0.053 RESID 30 (C): 4.393 0.601 -0.245 0.354 0.284 0.511 RESID 31 (T): 2.279 0.043 -0.784 0.460 1.069 0.222 RESID 32 (T): -1.709 0.173 -0.825 -1.256 1.002 0.023 RESID 33 (F): -5.972 -0.104 -2.037 -0.049 1.159 0.137 RESID 34 (E): 0.626 -0.424 -0.306 0.673 -0.344 0.018 RESID 35 (N): -9.246 -0.154 -1.370 -0.010 1.817 -0.511 RESID 36 (G): -6.173 ----- -1.355 -0.289 ----- -0.124 RESID 37 (N): 0.596 -0.095 1.994 0.889 -0.485 -0.325 RESID 38 (E): 0.805 -0.094 1.196 0.316 0.784 0.122 RESID 39 (V): 0.320 -0.440 -1.178 0.885 -0.307 -0.925 RESID 40 (L): -2.508 -0.059 1.208 -0.306 -0.102 0.167 RESID 41 (A): 0.183 0.021 1.026 0.180 -0.057 -0.026 RESID 42 (A): 0.550 0.085 0.035 0.410 1.348 0.033 RESID 43 (L): 0.653 1.213 -1.584 -1.911 1.549 0.213 RESID 44 (A): 0.907 0.049 0.440 0.573 0.105 -0.384 RESID 45 (S): -6.064 0.346 -2.797 -2.521 1.595 -0.321 RESID 46 (K): 6.490 -0.067 -3.264 -0.824 2.322 0.132 RESID 47 (T): -1.671 0.402 ----- -4.453 2.595 -0.108 RESID 48 (P): ----- -0.051 -2.486 -1.573 -1.262 ----- RESID 49 (D): -2.752 -0.395 0.156 1.737 -1.097 0.291 RESID 50 (V): -4.499 -0.196 -1.353 -1.490 -0.050 0.058 RESID 51 (L): 1.075 -0.062 -1.865 0.169 -0.162 0.091 RESID 52 (L): 6.245 0.505 -0.528 0.176 1.791 0.946 RESID 53 (S): -3.020 1.168 0.372 -2.827 1.797 0.755 RESID 54 (D): 3.074 0.578 0.807 0.898 -0.228 -0.593 RESID 55 (I): 3.611 0.433 0.830 -0.702 2.964 0.607 RESID 56 (R): 2.391 0.023 0.687 -0.434 -1.434 0.017 RESID 57 (M): 4.548 -0.373 ----- 0.936 0.423 0.003 RESID 58 (P): ----- -0.043 -0.170 -0.855 -0.192 ----- RESID 59 (G): 1.406 ----- -0.752 -0.268 ----- 0.373 RESID 60 (M): 1.092 0.013 -2.654 0.448 0.536 -0.082 RESID 61 (D): 0.235 0.314 -0.173 -2.244 -0.099 -0.292 RESID 62 (G): 5.561 ----- -0.024 1.917 ----- 0.855 RESID 63 (L): 0.938 -0.240 0.218 1.131 1.053 -0.044 RESID 64 (A): -0.766 -0.035 1.354 -0.520 0.167 -0.304 RESID 65 (L): 6.480 -0.284 -0.272 1.461 -0.737 0.320 RESID 66 (L): -1.580 -0.328 -0.172 2.048 0.410 0.445 RESID 67 (K): -0.315 -0.107 0.558 0.702 -0.090 -0.326 RESID 68 (Q): 1.023 -0.225 1.655 0.767 0.091 0.288 RESID 69 (I): -0.613 -0.409 -0.479 1.292 -0.110 0.934 RESID 70 (K): 0.267 -0.169 -0.116 -1.578 -0.779 0.446 RESID 71 (Q): -1.335 -0.192 -0.734 0.255 -0.255 -0.279 RESID 72 (R): -0.364 -0.023 -0.207 -0.145 0.156 -0.873 RESID 73 (H): 0.754 0.113 ----- -0.045 0.069 0.521 RESID 74 (P): ----- 0.129 0.640 -0.002 -0.347 ----- RESID 75 (M): 0.703 0.000 0.327 -1.729 -0.766 0.921 RESID 76 (L): 1.895 -0.481 ----- 1.572 0.111 0.220 RESID 77 (P): ----- -0.019 -0.270 0.374 -0.115 ----- RESID 78 (V): 1.395 0.285 0.137 -0.387 -1.434 0.139 RESID 79 (I): 6.966 -0.295 -0.031 -0.341 -1.905 0.727 RESID 80 (I): 3.854 0.454 -0.138 -1.147 -1.827 -0.763 RESID 81 (M): 1.415 0.251 -0.699 -1.787 0.243 0.464 RESID 82 (T): -5.514 0.458 -0.518 -3.028 0.704 -0.804 RESID 83 (A): 6.566 0.577 ----- -0.600 2.360 1.057 RESID 84 (H): ----- -0.475 ----- 4.129 -0.481 ----- RESID 85 (S): -7.286 0.329 -1.312 -1.690 0.155 -0.704 RESID 86 (D): -0.225 0.716 -2.165 -2.979 1.509 -0.496 RESID 87 (L): 2.243 0.210 -0.702 -0.296 0.586 -0.483 RESID 88 (D): -0.947 0.075 0.323 -1.325 -0.416 0.676 RESID 89 (A): 2.398 -0.312 0.085 -0.285 -0.485 0.389 RESID 90 (A): -0.026 -0.154 -1.103 -0.071 0.478 -0.300 RESID 91 (V): -0.957 -0.337 -0.139 -1.669 -0.267 -0.340 RESID 92 (S): 1.617 -0.159 0.950 0.663 -0.158 -0.156 RESID 93 (A): -0.427 -0.213 -0.302 0.026 -0.604 -0.393 RESID 94 (Y): -2.674 0.282 0.528 -1.460 -0.137 0.267 RESID 95 (Q): 3.898 0.055 0.173 0.611 0.634 0.447 RESID 96 (Q): -1.560 0.087 -0.373 0.228 0.850 -0.006 RESID 97 (G): 0.807 ----- 1.356 0.666 ----- 0.500 RESID 98 (A): 2.636 -0.167 0.535 2.294 -1.745 0.668 RESID 99 (F): 4.334 -0.007 ----- 1.991 -0.522 -0.515 RESID 100 (D): ----- 0.598 ----- -1.542 4.198 ----- RESID 101 (Y): -3.376 0.972 -1.300 -1.017 2.965 2.100 RESID 102 (L): 3.664 -0.345 ----- -1.155 0.239 0.100 RESID 103 (P): ----- 0.358 -0.101 -0.945 -0.687 ----- RESID 104 (K): -2.313 -0.399 ----- 0.015 2.301 0.198 RESID 105 (P): ----- -0.124 -0.106 -0.279 2.082 ----- RESID 106 (F): 1.528 0.373 0.868 -2.333 0.308 0.034 RESID 107 (D): -0.316 -0.230 0.884 -0.364 1.513 0.321 RESID 108 (I): 2.866 0.197 -0.950 -2.158 -0.306 0.050 RESID 109 (D): 1.677 0.047 0.762 -0.271 0.152 -0.649 RESID 110 (E): 1.666 -0.140 0.682 0.490 -0.473 -0.025 RESID 111 (A): -1.076 -0.211 -0.983 0.087 0.118 -0.053 RESID 112 (V): -1.493 -0.325 -0.537 0.484 -0.130 -0.432 RESID 113 (A): -1.074 -0.099 ----- 0.461 -0.658 0.243 RESID 114 (L): 0.245 -0.080 0.115 0.502 -0.302 0.222 RESID 115 (V): 1.283 -0.291 0.538 2.667 -1.091 0.089 RESID 116 (E): -2.900 -0.039 0.662 -0.467 -0.275 0.972 RESID 117 (R): 3.056 0.031 0.142 0.573 0.675 0.309 RESID 118 (A): 0.856 -0.389 0.103 0.519 -0.283 0.605 RESID 119 (I): -1.195 -0.043 -0.427 -0.230 -0.561 0.110 RESID 120 (S): 0.681 0.026 0.447 -0.346 0.300 -0.521 RESID 121 (H): -0.002 0.263 -2.375 -1.990 -0.449 0.566 RESID 122 (Y): -0.023 0.060 -1.832 -1.243 0.804 0.689 RESID 123 (Q): 3.313 -0.084 -1.574 0.606 2.009 0.111 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 113 Average Difference: -0.471 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 129 Average Difference: -0.036 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 109 Average Difference: 0.173 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 122 Average Difference: 0.161 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 115 Average Difference: -0.153 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 113 Average Difference: -0.124 +/- 0.556 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.029 0.404 RESID 2 (Q): CA 55.564 55.564 56.840 -1.276 RESID 2 (Q): CB 29.600 29.600 26.767 2.833 RESID 3 (R): N 121.252 121.252 116.905 4.347 RESID 3 (R): HA 4.365 4.365 4.193 0.172 RESID 3 (R): C 175.634 175.634 175.626 0.008 RESID 3 (R): CA 55.991 55.991 56.905 -0.914 RESID 3 (R): CB 31.297 31.297 30.257 1.040 RESID 3 (R): H 8.429 8.429 8.011 0.418 RESID 4 (G): N 107.663 107.663 108.492 -0.829 RESID 4 (G): C 171.041 171.041 173.164 -2.123 RESID 4 (G): CA 45.316 45.316 44.418 0.898 RESID 4 (G): H 7.963 7.963 7.674 0.289 RESID 5 (I): N 122.603 122.603 125.533 -2.930 RESID 5 (I): HA 4.699 4.699 4.024 0.675 RESID 5 (I): C 175.359 175.359 175.087 0.272 RESID 5 (I): CA 60.610 60.610 61.699 -1.089 RESID 5 (I): CB 39.576 39.576 39.480 0.096 RESID 5 (I): H 9.610 9.610 8.309 1.301 RESID 6 (V): N 127.905 127.905 125.117 2.788 RESID 6 (V): HA 4.812 4.812 4.944 -0.132 RESID 6 (V): C 174.204 174.204 175.391 -1.187 RESID 6 (V): CA 59.559 59.559 61.230 -1.671 RESID 6 (V): CB 34.526 34.526 34.321 0.205 RESID 6 (V): H 9.090 9.090 7.955 1.135 RESID 7 (W): N 127.467 127.467 127.330 0.137 RESID 7 (W): HA 6.454 6.454 5.322 1.132 RESID 7 (W): C 175.056 175.056 175.571 -0.515 RESID 7 (W): CA 52.878 52.878 54.381 -1.503 RESID 7 (W): CB 33.134 33.134 32.622 0.512 RESID 7 (W): H 8.497 8.497 8.398 0.099 RESID 8 (V): N 122.068 122.068 118.476 3.592 RESID 8 (V): HA 5.086 5.086 4.506 0.580 RESID 8 (V): C 173.874 173.874 174.218 -0.344 RESID 8 (V): CA 60.486 60.486 61.520 -1.034 RESID 8 (V): CB 35.715 35.715 35.767 -0.052 RESID 8 (V): H 8.583 8.583 9.374 -0.791 RESID 9 (V): N 127.733 127.733 125.665 2.068 RESID 9 (V): HA 4.961 4.961 4.628 0.333 RESID 9 (V): C 173.131 173.131 173.617 -0.486 RESID 9 (V): CA 59.675 59.675 60.947 -1.272 RESID 9 (V): CB 32.911 32.911 32.724 0.187 RESID 9 (V): H 9.107 9.107 8.746 0.361 RESID 10 (D): N 124.306 124.306 124.159 0.147 RESID 10 (D): HA 4.569 4.569 4.903 -0.334 RESID 10 (D): C 175.029 175.029 174.745 0.284 RESID 10 (D): CA 54.747 54.747 52.393 2.354 RESID 10 (D): CB 44.109 44.109 43.541 0.568 RESID 10 (D): H 7.775 7.775 7.774 0.001 RESID 11 (D): N 126.714 126.714 118.076 8.638 RESID 11 (D): HA 4.535 4.535 4.926 -0.391 RESID 11 (D): C 175.689 175.689 174.726 0.963 RESID 11 (D): CA 55.718 55.718 53.125 2.593 RESID 11 (D): CB 42.074 42.074 41.382 0.692 RESID 11 (D): H 9.033 9.033 8.677 0.356 RESID 12 (D): N 121.877 121.877 118.804 3.073 RESID 12 (D): HA 4.646 4.646 4.903 -0.257 RESID 12 (D): C 177.036 177.036 176.184 0.852 RESID 12 (D): CA 53.303 53.303 53.370 -0.067 RESID 12 (D): CB 41.164 41.164 44.289 -3.125 RESID 12 (D): H 9.570 9.570 7.737 1.833 RESID 13 (S): N 123.799 123.799 117.979 5.820 RESID 13 (S): HA 3.761 3.761 4.261 -0.500 RESID 13 (S): C 176.156 176.156 176.039 0.117 RESID 13 (S): CA 61.186 61.186 61.761 -0.575 RESID 13 (S): CB 62.749 62.749 63.567 -0.818 RESID 13 (S): H 8.850 8.850 8.827 0.023 RESID 14 (S): N 119.123 119.123 116.387 2.736 RESID 14 (S): HA 4.361 4.361 4.391 -0.030 RESID 14 (S): C 176.404 176.404 176.618 -0.214 RESID 14 (S): CA 61.730 61.730 61.117 0.612 RESID 14 (S): CB 62.548 62.548 62.857 -0.309 RESID 14 (S): H 8.531 8.531 8.820 -0.289 RESID 15 (I): N 123.637 123.637 121.472 2.165 RESID 15 (I): HA 3.945 3.945 4.038 -0.093 RESID 15 (I): C 177.861 177.861 177.397 0.464 RESID 15 (I): CA 61.200 61.200 62.670 -1.470 RESID 15 (I): CB 35.886 35.886 37.284 -1.398 RESID 15 (I): H 7.206 7.206 8.009 -0.803 RESID 16 (R): N 116.694 116.694 120.129 -3.435 RESID 16 (R): HA 3.723 3.723 4.395 -0.672 RESID 16 (R): C 177.448 177.448 178.460 -1.012 RESID 16 (R): CA 61.573 61.573 58.791 2.782 RESID 16 (R): CB 30.447 30.447 29.833 0.614 RESID 16 (R): H 7.562 7.562 7.459 0.103 RESID 17 (W): N 116.848 116.848 123.290 -6.442 RESID 17 (W): HA 4.471 4.471 4.352 0.119 RESID 17 (W): CA 60.440 60.440 61.309 -0.869 RESID 17 (W): CB 29.292 29.292 29.448 -0.156 RESID 17 (W): H 8.005 8.005 8.649 -0.644 RESID 18 (V): N 116.964 116.964 116.121 0.843 RESID 18 (V): HA 3.675 3.675 2.770 0.905 RESID 18 (V): C 179.181 179.181 177.746 1.435 RESID 18 (V): CA 65.708 65.708 65.954 -0.246 RESID 18 (V): CB 31.637 31.637 31.036 0.601 RESID 18 (V): H 8.110 8.110 7.573 0.537 RESID 19 (L): N 120.186 120.186 117.243 2.943 RESID 19 (L): HA 4.075 4.075 4.109 -0.034 RESID 19 (L): C 177.778 177.778 178.965 -1.187 RESID 19 (L): CA 57.822 57.822 56.933 0.889 RESID 19 (L): CB 41.781 41.781 41.495 0.286 RESID 19 (L): H 8.073 8.073 7.612 0.461 RESID 20 (E): N 120.193 120.193 120.133 0.060 RESID 20 (E): HA 3.941 3.941 4.035 -0.094 RESID 20 (E): C 178.603 178.603 178.522 0.081 RESID 20 (E): CA 60.610 60.610 59.279 1.331 RESID 20 (E): CB 29.088 29.088 29.892 -0.804 RESID 20 (E): H 8.387 8.387 7.963 0.424 RESID 21 (R): N 116.076 116.076 118.469 -2.393 RESID 21 (R): HA 3.893 3.893 3.917 -0.025 RESID 21 (R): C 179.676 179.676 178.427 1.249 RESID 21 (R): CA 58.449 58.449 58.974 -0.525 RESID 21 (R): CB 29.853 29.853 29.118 0.735 RESID 21 (R): H 7.602 7.602 8.342 -0.740 RESID 22 (A): N 122.405 122.405 121.971 0.434 RESID 22 (A): HA 4.097 4.097 4.078 0.019 RESID 22 (A): C 180.501 180.501 179.005 1.496 RESID 22 (A): CA 54.578 54.578 54.396 0.182 RESID 22 (A): CB 19.232 19.232 18.315 0.917 RESID 22 (A): H 7.992 7.992 7.569 0.423 RESID 23 (L): N 118.026 118.026 118.113 -0.087 RESID 23 (L): HA 4.001 4.001 4.224 -0.223 RESID 23 (L): C 178.878 178.878 178.954 -0.076 RESID 23 (L): CA 57.721 57.721 56.689 1.032 RESID 23 (L): CB 39.655 39.655 42.215 -2.560 RESID 23 (L): H 8.825 8.825 7.765 1.060 RESID 24 (A): N 122.159 122.159 122.080 0.079 RESID 24 (A): HA 4.633 4.633 3.971 0.662 RESID 24 (A): C 183.141 183.141 179.675 3.466 RESID 24 (A): CA 54.747 54.747 54.916 -0.169 RESID 24 (A): CB 17.702 17.702 18.403 -0.701 RESID 24 (A): H 8.125 8.125 8.121 0.004 RESID 25 (G): N 106.891 106.891 103.809 3.082 RESID 25 (G): C 174.286 174.286 174.553 -0.267 RESID 25 (G): CA 46.421 46.421 45.164 1.257 RESID 25 (G): H 7.870 7.870 7.912 -0.042 RESID 26 (A): N 121.819 121.819 123.136 -1.317 RESID 26 (A): HA 4.499 4.499 4.609 -0.110 RESID 26 (A): C 176.953 176.953 177.496 -0.543 RESID 26 (A): CA 51.519 51.519 51.790 -0.271 RESID 26 (A): CB 18.722 18.722 19.970 -1.248 RESID 26 (A): H 7.285 7.285 7.555 -0.270 RESID 27 (G): N 106.197 106.197 106.253 -0.056 RESID 27 (G): C 173.956 173.956 172.885 1.071 RESID 27 (G): CA 45.316 45.316 45.218 0.098 RESID 27 (G): H 7.824 7.824 8.130 -0.306 RESID 28 (L): N 120.291 120.291 117.433 2.858 RESID 28 (L): HA 4.575 4.575 4.775 -0.200 RESID 28 (L): C 175.881 175.881 176.587 -0.706 RESID 28 (L): CA 53.643 53.643 52.692 0.951 RESID 28 (L): CB 42.485 42.485 44.441 -1.956 RESID 28 (L): H 7.678 7.678 7.551 0.127 RESID 29 (T): N 118.040 118.040 116.994 1.046 RESID 29 (T): HA 4.335 4.335 4.185 0.150 RESID 29 (T): C 173.186 173.186 173.875 -0.689 RESID 29 (T): CA 62.479 62.479 63.877 -1.399 RESID 29 (T): CB 69.465 69.465 69.411 0.054 RESID 29 (T): H 8.527 8.527 8.499 0.028 RESID 30 (C): N 128.387 128.387 121.581 6.806 RESID 30 (C): HA 5.943 5.943 5.480 0.463 RESID 30 (C): C 173.846 173.846 173.743 0.103 RESID 30 (C): CA 56.362 56.362 56.609 -0.247 RESID 30 (C): CB 29.480 29.480 30.417 -0.937 RESID 30 (C): H 8.968 8.968 8.370 0.598 RESID 31 (T): N 126.481 126.481 123.353 3.128 RESID 31 (T): HA 4.433 4.433 4.330 0.103 RESID 31 (T): C 172.609 172.609 173.266 -0.657 RESID 31 (T): CA 61.951 61.951 61.274 0.677 RESID 31 (T): CB 70.567 70.567 69.544 1.023 RESID 31 (T): H 8.614 8.614 8.400 0.214 RESID 32 (T): N 116.418 116.418 117.621 -1.203 RESID 32 (T): HA 5.330 5.330 4.696 0.634 RESID 32 (T): C 172.306 172.306 172.868 -0.562 RESID 32 (T): CA 59.173 59.173 60.620 -1.447 RESID 32 (T): CB 70.917 70.917 69.935 0.982 RESID 32 (T): H 8.299 8.299 8.166 0.133 RESID 33 (F): N 118.067 118.067 122.977 -4.910 RESID 33 (F): HA 4.643 4.643 4.772 -0.129 RESID 33 (F): C 174.341 174.341 175.035 -0.694 RESID 33 (F): CA 56.532 56.532 56.114 0.418 RESID 33 (F): CB 43.309 43.309 42.135 1.174 RESID 33 (F): H 8.890 8.890 8.698 0.192 RESID 34 (E): N 118.499 118.499 116.998 1.501 RESID 34 (E): HA 4.354 4.354 4.687 -0.333 RESID 34 (E): C 175.414 175.414 175.397 0.017 RESID 34 (E): CA 56.692 56.692 55.775 0.917 RESID 34 (E): CB 31.467 31.467 30.797 0.670 RESID 34 (E): H 9.023 9.023 8.965 0.058 RESID 35 (N): N 109.907 109.907 118.603 -8.696 RESID 35 (N): HA 4.781 4.781 4.858 -0.077 RESID 35 (N): C 175.139 175.139 176.067 -0.928 RESID 35 (N): CA 52.146 52.146 53.388 -1.242 RESID 35 (N): CB 41.323 41.323 40.487 0.836 RESID 35 (N): H 7.401 7.401 7.638 -0.237 RESID 36 (G): N 106.739 106.739 112.020 -5.281 RESID 36 (G): C 174.616 174.616 174.878 -0.262 RESID 36 (G): CA 47.016 47.016 47.154 -0.138 RESID 36 (G): H 8.877 8.877 9.003 -0.126 RESID 37 (N): N 120.462 120.462 117.866 2.596 RESID 37 (N): HA 4.362 4.362 4.536 -0.174 RESID 37 (N): C 178.686 178.686 177.036 1.650 RESID 37 (N): CA 56.532 56.532 55.002 1.530 RESID 37 (N): CB 37.584 37.584 38.417 -0.833 RESID 37 (N): H 8.366 8.366 8.493 -0.127 RESID 38 (E): N 119.360 119.360 119.226 0.134 RESID 38 (E): HA 4.070 4.070 4.241 -0.171 RESID 38 (E): C 179.263 179.263 178.038 1.225 RESID 38 (E): CA 58.632 58.632 58.124 0.508 RESID 38 (E): CB 30.532 30.532 29.930 0.602 RESID 38 (E): H 7.990 7.990 8.005 -0.015 RESID 39 (V): N 119.259 119.259 119.447 -0.188 RESID 39 (V): HA 2.768 2.768 3.020 -0.252 RESID 39 (V): C 176.431 176.431 177.248 -0.817 RESID 39 (V): CA 64.943 64.943 65.346 -0.403 RESID 39 (V): CB 31.075 31.075 31.815 -0.740 RESID 39 (V): H 6.883 6.883 7.168 -0.285 RESID 40 (L): N 119.627 119.627 121.248 -1.621 RESID 40 (L): HA 3.927 3.927 4.006 -0.079 RESID 40 (L): C 179.538 179.538 177.946 1.592 RESID 40 (L): CA 57.940 57.940 58.056 -0.117 RESID 40 (L): CB 41.068 41.068 41.508 -0.440 RESID 40 (L): H 7.692 7.692 7.561 0.131 RESID 41 (A): N 120.051 120.051 120.502 -0.451 RESID 41 (A): HA 4.140 4.140 4.089 0.051 RESID 41 (A): C 180.528 180.528 179.672 0.856 RESID 41 (A): CA 54.650 54.650 54.773 -0.123 RESID 41 (A): CB 17.866 17.866 17.827 0.039 RESID 41 (A): H 7.553 7.553 7.918 -0.365 RESID 42 (A): N 122.731 122.731 121.729 1.002 RESID 42 (A): HA 4.199 4.199 4.169 0.030 RESID 42 (A): C 180.198 180.198 180.323 -0.125 RESID 42 (A): CA 55.032 55.032 54.458 0.574 RESID 42 (A): CB 19.399 19.399 18.274 1.125 RESID 42 (A): H 7.604 7.604 7.254 0.350 RESID 43 (L): N 119.131 119.131 118.771 0.360 RESID 43 (L): HA 5.206 5.206 3.891 1.315 RESID 43 (L): C 177.421 177.421 178.549 -1.128 RESID 43 (L): CA 55.545 55.545 57.516 -1.971 RESID 43 (L): CB 42.604 42.604 40.996 1.608 RESID 43 (L): H 8.288 8.288 7.956 0.332 RESID 44 (A): N 119.065 119.065 118.554 0.511 RESID 44 (A): HA 4.229 4.229 4.135 0.094 RESID 44 (A): C 178.686 178.686 178.477 0.209 RESID 44 (A): CA 54.238 54.238 53.767 0.471 RESID 44 (A): CB 18.516 18.516 18.424 0.092 RESID 44 (A): H 7.302 7.302 7.662 -0.360 RESID 45 (S): N 108.656 108.656 114.988 -6.332 RESID 45 (S): HA 4.742 4.742 4.337 0.405 RESID 45 (S): C 173.296 173.296 176.153 -2.857 RESID 45 (S): CA 58.656 58.656 60.848 -2.192 RESID 45 (S): CB 65.407 65.407 63.745 1.661 RESID 45 (S): H 7.728 7.728 8.064 -0.336 RESID 46 (K): N 123.016 123.016 116.923 6.093 RESID 46 (K): HA 4.586 4.586 4.632 -0.046 RESID 46 (K): C 172.719 172.719 175.760 -3.041 RESID 46 (K): CA 55.512 55.512 56.318 -0.805 RESID 46 (K): CB 36.225 36.225 33.650 2.575 RESID 46 (K): H 8.101 8.101 7.964 0.137 RESID 47 (T): N 111.780 111.780 113.616 -1.836 RESID 47 (T): HA 4.282 4.282 3.835 0.447 RESID 47 (T): CA 57.806 57.806 62.225 -4.419 RESID 47 (T): CB 70.594 70.594 68.054 2.540 RESID 47 (T): H 7.677 7.677 7.716 -0.039 RESID 48 (P): HA 3.905 3.905 3.799 0.106 RESID 48 (P): C 172.966 172.966 175.924 -2.958 RESID 48 (P): CA 60.865 60.865 61.748 -0.882 RESID 48 (P): CB 30.277 30.277 31.590 -1.313 RESID 49 (D): N 115.035 115.035 118.569 -3.534 RESID 49 (D): HA 4.444 4.444 4.539 -0.095 RESID 49 (D): C 175.634 175.634 175.105 0.529 RESID 49 (D): CA 56.447 56.447 55.443 1.004 RESID 49 (D): CB 42.512 42.512 42.897 -0.385 RESID 49 (D): H 8.502 8.502 8.194 0.308 RESID 50 (V): N 112.082 112.082 114.997 -2.915 RESID 50 (V): HA 4.280 4.280 4.410 -0.130 RESID 50 (V): C 171.454 171.454 172.953 -1.499 RESID 50 (V): CA 60.562 60.562 61.953 -1.391 RESID 50 (V): CB 34.636 34.636 34.214 0.422 RESID 50 (V): H 7.173 7.173 7.170 0.003 RESID 51 (L): N 128.247 128.247 126.340 1.907 RESID 51 (L): HA 5.319 5.319 5.427 -0.108 RESID 51 (L): C 173.104 173.104 175.153 -2.049 RESID 51 (L): CA 53.218 53.218 52.854 0.364 RESID 51 (L): CB 46.506 46.506 46.499 0.007 RESID 51 (L): H 8.059 8.059 8.252 -0.193 RESID 52 (L): N 128.407 128.407 120.768 7.639 RESID 52 (L): HA 5.501 5.501 5.178 0.323 RESID 52 (L): C 175.414 175.414 176.392 -0.978 RESID 52 (L): CA 54.323 54.323 54.020 0.303 RESID 52 (L): CB 44.521 44.521 42.250 2.271 RESID 52 (L): H 9.242 9.242 8.139 1.103 RESID 53 (S): N 114.946 114.946 117.831 -2.885 RESID 53 (S): HA 5.595 5.595 4.432 1.163 RESID 53 (S): C 174.644 174.644 174.378 0.266 RESID 53 (S): CA 55.954 55.954 57.825 -1.871 RESID 53 (S): CB 66.473 66.473 64.608 1.865 RESID 53 (S): H 8.695 8.695 7.956 0.739 RESID 54 (D): N 128.341 128.341 126.736 1.605 RESID 54 (D): HA 5.325 5.325 4.580 0.745 RESID 54 (D): C 176.816 176.816 176.258 0.558 RESID 54 (D): CA 54.493 54.493 54.247 0.246 RESID 54 (D): CB 42.328 42.328 41.725 0.603 RESID 54 (D): H 7.886 7.886 8.329 -0.443 RESID 55 (I): N 121.229 121.229 117.816 3.413 RESID 55 (I): HA 4.185 4.185 3.924 0.261 RESID 55 (I): C 175.084 175.084 173.930 1.154 RESID 55 (I): CA 61.542 61.542 62.029 -0.487 RESID 55 (I): CB 39.029 39.029 36.029 3.001 RESID 55 (I): H 8.722 8.722 7.920 0.802 RESID 56 (R): N 124.188 124.188 123.178 1.010 RESID 56 (R): HA 4.505 4.505 4.550 -0.045 RESID 56 (R): C 175.661 175.661 174.317 1.344 RESID 56 (R): CA 55.441 55.441 56.058 -0.617 RESID 56 (R): CB 30.362 30.362 31.529 -1.167 RESID 56 (R): H 8.499 8.499 8.356 0.143 RESID 57 (M): N 122.581 122.581 117.554 5.027 RESID 57 (M): HA 4.821 4.821 4.956 -0.135 RESID 57 (M): CA 53.132 53.132 53.859 -0.727 RESID 57 (M): CB 33.445 33.445 33.523 -0.078 RESID 57 (M): H 7.956 7.956 7.874 0.082 RESID 58 (P): HA 4.393 4.393 4.383 0.010 RESID 58 (P): C 177.806 177.806 177.203 0.603 RESID 58 (P): CA 63.499 63.499 63.974 -0.475 RESID 58 (P): CB 31.807 31.807 31.964 -0.157 RESID 59 (G): N 111.082 111.082 108.461 2.621 RESID 59 (G): C 173.626 173.626 173.473 0.153 RESID 59 (G): CA 45.590 45.590 44.587 1.003 RESID 59 (G): H 8.653 8.653 8.069 0.584 RESID 60 (M): N 120.052 120.052 122.103 -2.051 RESID 60 (M): HA 4.525 4.525 4.189 0.336 RESID 60 (M): C 173.956 173.956 175.913 -1.957 RESID 60 (M): CA 55.047 55.047 55.475 -0.428 RESID 60 (M): CB 34.506 34.506 31.668 2.838 RESID 60 (M): H 7.968 7.968 8.484 -0.516 RESID 61 (D): N 121.306 121.306 118.619 2.687 RESID 61 (D): HA 4.704 4.704 4.371 0.333 RESID 61 (D): C 176.761 176.761 177.575 -0.814 RESID 61 (D): CA 53.729 53.729 55.822 -2.093 RESID 61 (D): CB 41.069 41.069 41.151 -0.082 RESID 61 (D): H 8.379 8.379 8.575 -0.196 RESID 62 (G): N 110.874 110.874 104.641 6.233 RESID 62 (G): C 175.194 175.194 175.593 -0.399 RESID 62 (G): CA 47.101 47.101 45.052 2.049 RESID 62 (G): H 8.707 8.707 8.138 0.569 RESID 63 (L): N 121.299 121.299 123.246 -1.947 RESID 63 (L): HA 4.177 4.177 4.373 -0.196 RESID 63 (L): C 178.356 178.356 178.008 0.348 RESID 63 (L): CA 56.878 56.878 56.369 0.509 RESID 63 (L): CB 41.238 41.238 41.486 -0.248 RESID 63 (L): H 8.045 8.045 7.853 0.192 RESID 64 (A): N 122.741 122.741 123.641 -0.900 RESID 64 (A): HA 4.062 4.062 4.012 0.050 RESID 64 (A): C 180.556 180.556 179.481 1.075 RESID 64 (A): CA 54.615 54.615 55.667 -1.052 RESID 64 (A): CB 18.000 18.000 18.020 -0.020 RESID 64 (A): H 7.859 7.859 8.339 -0.480 RESID 65 (L): N 120.287 120.287 114.804 5.483 RESID 65 (L): HA 4.062 4.062 4.311 -0.249 RESID 65 (L): C 178.191 178.191 178.654 -0.463 RESID 65 (L): CA 58.019 58.019 57.521 0.498 RESID 65 (L): CB 41.238 41.238 41.637 -0.399 RESID 65 (L): H 8.022 8.022 7.842 0.180 RESID 66 (L): N 118.738 118.738 121.245 -2.507 RESID 66 (L): HA 3.858 3.858 4.040 -0.182 RESID 66 (L): C 178.631 178.631 179.248 -0.617 RESID 66 (L): CA 58.346 58.346 58.082 0.264 RESID 66 (L): CB 41.238 41.238 40.818 0.420 RESID 66 (L): H 8.101 8.101 7.731 0.370 RESID 67 (K): N 117.842 117.842 118.011 -0.169 RESID 67 (K): HA 3.982 3.982 4.006 -0.024 RESID 67 (K): C 179.263 179.263 179.107 0.156 RESID 67 (K): CA 59.797 59.797 59.703 0.095 RESID 67 (K): CB 32.207 32.207 32.139 0.068 RESID 67 (K): H 8.010 8.010 8.396 -0.386 RESID 68 (Q): N 118.875 118.875 118.036 0.839 RESID 68 (Q): HA 4.056 4.056 4.221 -0.165 RESID 68 (Q): C 179.071 179.071 177.775 1.296 RESID 68 (Q): CA 59.073 59.073 58.342 0.731 RESID 68 (Q): CB 28.611 28.611 28.495 0.116 RESID 68 (Q): H 7.809 7.809 7.472 0.337 RESID 69 (I): N 120.377 120.377 122.532 -2.155 RESID 69 (I): HA 3.530 3.530 4.046 -0.516 RESID 69 (I): C 177.421 177.421 178.313 -0.892 RESID 69 (I): CA 65.878 65.878 64.956 0.922 RESID 69 (I): CB 37.584 37.584 38.003 -0.419 RESID 69 (I): H 8.481 8.481 8.300 0.181 RESID 70 (K): N 117.873 117.873 118.582 -0.709 RESID 70 (K): HA 3.960 3.960 4.213 -0.253 RESID 70 (K): C 178.053 178.053 178.674 -0.621 RESID 70 (K): CA 57.088 57.088 58.146 -1.058 RESID 70 (K): CB 31.212 31.212 31.733 -0.521 RESID 70 (K): H 8.220 8.220 7.999 0.221 RESID 71 (Q): N 116.315 116.315 118.674 -2.359 RESID 71 (Q): HA 3.992 3.992 4.176 -0.184 RESID 71 (Q): C 177.366 177.366 177.590 -0.224 RESID 71 (Q): CA 58.190 58.190 58.065 0.125 RESID 71 (Q): CB 28.665 28.665 29.171 -0.506 RESID 71 (Q): H 7.601 7.601 7.522 0.079 RESID 72 (R): N 116.530 116.530 117.924 -1.394 RESID 72 (R): HA 4.030 4.030 4.032 -0.002 RESID 72 (R): C 175.826 175.826 176.483 -0.657 RESID 72 (R): CA 57.222 57.222 57.539 -0.317 RESID 72 (R): CB 31.802 31.802 31.038 0.763 RESID 72 (R): H 7.301 7.301 8.007 -0.706 RESID 73 (H): N 116.755 116.755 116.391 0.364 RESID 73 (H): HA 4.960 4.960 5.013 -0.053 RESID 73 (H): CA 53.218 53.218 53.434 -0.216 RESID 73 (H): CB 30.562 30.562 30.044 0.518 RESID 73 (H): H 8.331 8.331 7.568 0.763 RESID 74 (P): HA 4.499 4.499 4.493 0.006 RESID 74 (P): C 178.466 178.466 177.898 0.568 RESID 74 (P): CA 65.113 65.113 65.119 -0.006 RESID 74 (P): CB 32.095 32.095 32.345 -0.250 RESID 75 (M): N 114.814 114.814 113.451 1.363 RESID 75 (M): HA 4.567 4.567 4.420 0.147 RESID 75 (M): C 176.046 176.046 175.715 0.331 RESID 75 (M): CA 54.266 54.266 56.077 -1.811 RESID 75 (M): CB 31.288 31.288 31.984 -0.696 RESID 75 (M): H 8.623 8.623 7.863 0.760 RESID 76 (L): N 125.533 125.533 123.143 2.390 RESID 76 (L): HA 4.305 4.305 4.751 -0.446 RESID 76 (L): CA 53.112 53.112 51.293 1.819 RESID 76 (L): CB 43.685 43.685 43.015 0.670 RESID 76 (L): H 7.337 7.337 7.075 0.262 RESID 77 (P): HA 4.446 4.446 4.523 -0.077 RESID 77 (P): C 174.974 174.974 175.208 -0.234 RESID 77 (P): CA 62.827 62.827 62.599 0.228 RESID 77 (P): CB 31.722 31.722 32.409 -0.687 RESID 78 (V): N 123.779 123.779 120.544 3.235 RESID 78 (V): HA 5.024 5.024 4.542 0.482 RESID 78 (V): C 175.441 175.441 175.300 0.141 RESID 78 (V): CA 60.193 60.193 60.558 -0.365 RESID 78 (V): CB 34.294 34.294 35.895 -1.601 RESID 78 (V): H 8.317 8.317 8.137 0.180 RESID 79 (I): N 128.334 128.334 120.963 7.371 RESID 79 (I): HA 4.481 4.481 4.805 -0.324 RESID 79 (I): C 174.479 174.479 174.852 -0.373 RESID 79 (I): CA 59.522 59.522 60.100 -0.578 RESID 79 (I): CB 39.963 39.963 42.325 -2.362 RESID 79 (I): H 9.292 9.292 8.523 0.769 RESID 80 (I): N 127.023 127.023 124.832 2.191 RESID 80 (I): HA 4.859 4.859 4.330 0.529 RESID 80 (I): C 175.029 175.029 174.948 0.081 RESID 80 (I): CA 58.157 58.157 59.754 -1.597 RESID 80 (I): CB 37.944 37.944 39.579 -1.635 RESID 80 (I): H 7.938 7.938 8.821 -0.883 RESID 81 (M): N 127.255 127.255 125.851 1.404 RESID 81 (M): HA 5.521 5.521 5.525 -0.004 RESID 81 (M): C 174.534 174.534 175.379 -0.845 RESID 81 (M): CA 53.513 53.513 54.988 -1.475 RESID 81 (M): CB 35.483 35.483 35.008 0.475 RESID 81 (M): H 8.801 8.801 8.492 0.309 RESID 82 (T): N 112.857 112.857 118.190 -5.333 RESID 82 (T): HA 4.914 4.914 4.544 0.370 RESID 82 (T): C 172.581 172.581 172.892 -0.311 RESID 82 (T): CA 59.561 59.561 63.560 -3.999 RESID 82 (T): CB 69.989 69.989 70.081 -0.092 RESID 82 (T): H 7.623 7.623 8.123 -0.500 RESID 83 (A): N 129.541 129.541 125.982 3.559 RESID 83 (A): HA 4.708 4.708 3.998 0.710 RESID 83 (A): CA 52.538 52.538 53.812 -1.274 RESID 83 (A): CB 19.147 19.147 16.821 2.326 RESID 83 (A): H 9.149 9.149 8.316 0.833 RESID 84 (H): HA 4.272 4.272 4.556 -0.284 RESID 84 (H): CA 59.700 59.700 55.932 3.768 RESID 84 (H): CB 30.018 30.018 30.996 -0.978 RESID 85 (S): N 112.633 112.633 114.194 -1.561 RESID 85 (S): HA 4.198 4.198 4.443 -0.245 RESID 85 (S): C 174.506 174.506 173.347 1.159 RESID 85 (S): CA 59.823 59.823 58.658 1.165 RESID 85 (S): CB 62.693 62.693 63.729 -1.036 RESID 85 (S): H 8.224 8.224 7.257 0.967 RESID 86 (D): N 120.886 120.886 120.831 0.055 RESID 86 (D): HA 4.936 4.936 4.575 0.361 RESID 86 (D): C 175.881 175.881 176.074 -0.193 RESID 86 (D): CA 53.934 53.934 55.120 -1.187 RESID 86 (D): CB 42.003 42.003 41.827 0.176 RESID 86 (D): H 7.608 7.608 8.063 -0.455 RESID 87 (L): N 121.913 121.913 120.817 1.096 RESID 87 (L): HA 3.919 3.919 3.532 0.387 RESID 87 (L): C 177.586 177.586 177.906 -0.320 RESID 87 (L): CA 57.837 57.837 58.837 -1.000 RESID 87 (L): CB 42.315 42.315 41.586 0.729 RESID 87 (L): H 7.498 7.498 8.111 -0.613 RESID 88 (D): N 117.621 117.621 117.594 0.027 RESID 88 (D): HA 4.272 4.272 4.197 0.075 RESID 88 (D): C 178.246 178.246 177.571 0.675 RESID 88 (D): CA 56.810 56.810 57.584 -0.774 RESID 88 (D): CB 40.134 40.134 40.165 -0.031 RESID 88 (D): H 8.322 8.322 8.479 -0.157 RESID 89 (A): N 122.874 122.874 120.844 2.030 RESID 89 (A): HA 4.094 4.094 4.395 -0.301 RESID 89 (A): C 179.346 179.346 179.395 -0.049 RESID 89 (A): CA 54.153 54.153 54.310 -0.157 RESID 89 (A): CB 18.261 18.261 18.730 -0.469 RESID 89 (A): H 7.838 7.838 7.420 0.418 RESID 90 (A): N 121.673 121.673 121.622 0.051 RESID 90 (A): HA 3.933 3.933 4.130 -0.197 RESID 90 (A): C 178.686 178.686 179.715 -1.029 RESID 90 (A): CA 54.663 54.663 54.883 -0.220 RESID 90 (A): CB 18.382 18.382 18.132 0.250 RESID 90 (A): H 7.896 7.896 8.406 -0.510 RESID 91 (V): N 117.749 117.749 118.632 -0.883 RESID 91 (V): HA 3.612 3.612 4.008 -0.396 RESID 91 (V): C 178.411 178.411 178.395 0.016 RESID 91 (V): CA 65.181 65.181 66.132 -0.952 RESID 91 (V): CB 31.637 31.637 31.641 -0.004 RESID 91 (V): H 8.098 8.098 8.474 -0.376 RESID 92 (S): N 114.942 114.942 113.227 1.715 RESID 92 (S): HA 4.231 4.231 4.417 -0.186 RESID 92 (S): C 175.826 175.826 174.998 0.828 RESID 92 (S): CA 60.649 60.649 59.765 0.884 RESID 92 (S): CB 63.063 63.063 63.513 -0.450 RESID 92 (S): H 7.825 7.825 7.850 -0.025 RESID 93 (A): N 122.580 122.580 123.376 -0.796 RESID 93 (A): HA 4.057 4.057 4.258 -0.201 RESID 93 (A): C 178.906 178.906 179.282 -0.376 RESID 93 (A): CA 54.317 54.317 54.111 0.206 RESID 93 (A): CB 18.297 18.297 18.872 -0.575 RESID 93 (A): H 7.861 7.861 8.174 -0.313 RESID 94 (Y): N 118.447 118.447 121.674 -3.227 RESID 94 (Y): HA 4.492 4.492 4.198 0.294 RESID 94 (Y): C 177.393 177.393 177.140 0.253 RESID 94 (Y): CA 59.251 59.251 60.553 -1.302 RESID 94 (Y): CB 38.434 38.434 38.537 -0.103 RESID 94 (Y): H 8.150 8.150 7.783 0.367 RESID 95 (Q): N 119.787 119.787 115.843 3.944 RESID 95 (Q): HA 4.043 4.043 3.970 0.073 RESID 95 (Q): C 176.981 176.981 176.924 0.057 RESID 95 (Q): CA 57.466 57.466 56.787 0.679 RESID 95 (Q): CB 28.089 28.089 27.370 0.719 RESID 95 (Q): H 8.271 8.271 7.865 0.406 RESID 96 (Q): N 117.878 117.878 119.503 -1.625 RESID 96 (Q): HA 4.345 4.345 4.250 0.095 RESID 96 (Q): C 175.854 175.854 176.257 -0.403 RESID 96 (Q): CA 56.171 56.171 56.041 0.131 RESID 96 (Q): CB 28.475 28.475 27.709 0.766 RESID 96 (Q): H 7.944 7.944 7.969 -0.025 RESID 97 (G): N 106.670 106.670 105.828 0.842 RESID 97 (G): C 174.231 174.231 172.934 1.297 RESID 97 (G): CA 45.486 45.486 44.733 0.753 RESID 97 (G): H 7.949 7.949 7.387 0.562 RESID 98 (A): N 122.898 122.898 121.376 1.522 RESID 98 (A): HA 4.375 4.375 4.547 -0.172 RESID 98 (A): C 175.991 175.991 175.230 0.761 RESID 98 (A): CA 52.168 52.168 49.927 2.241 RESID 98 (A): CB 18.969 18.969 20.509 -1.540 RESID 98 (A): H 7.808 7.808 7.157 0.651 RESID 99 (F): N 123.484 123.484 118.619 4.865 RESID 99 (F): HA 4.350 4.350 4.454 -0.104 RESID 99 (F): CA 59.456 59.456 57.200 2.256 RESID 99 (F): CB 40.440 40.440 41.282 -0.842 RESID 99 (F): H 7.704 7.704 8.116 -0.412 RESID 100 (D): HA 4.504 4.504 3.895 0.609 RESID 100 (D): CA 52.482 52.482 54.042 -1.560 RESID 100 (D): CB 44.200 44.200 40.137 4.063 RESID 101 (Y): N 118.148 118.148 120.371 -2.223 RESID 101 (Y): HA 5.448 5.448 4.464 0.984 RESID 101 (Y): C 173.159 173.159 174.450 -1.291 RESID 101 (Y): CA 55.987 55.987 56.691 -0.704 RESID 101 (Y): CB 41.898 41.898 39.099 2.799 RESID 101 (Y): H 9.546 9.546 7.342 2.204 RESID 102 (L): N 124.100 124.100 120.633 3.467 RESID 102 (L): HA 4.720 4.720 5.089 -0.369 RESID 102 (L): CA 50.499 50.499 51.159 -0.660 RESID 102 (L): CB 45.061 45.061 45.179 -0.118 RESID 102 (L): H 8.901 8.901 8.737 0.164 RESID 103 (P): HA 4.893 4.893 4.683 0.210 RESID 103 (P): C 175.524 175.524 175.382 0.142 RESID 103 (P): CA 61.885 61.885 62.421 -0.536 RESID 103 (P): CB 31.807 31.807 32.099 -0.292 RESID 104 (K): N 118.848 118.848 121.553 -2.705 RESID 104 (K): HA 4.513 4.513 4.918 -0.405 RESID 104 (K): CA 53.218 53.218 53.785 -0.567 RESID 104 (K): CB 34.744 34.744 33.119 1.625 RESID 104 (K): H 8.279 8.279 8.076 0.203 RESID 105 (P): HA 4.299 4.299 4.594 -0.295 RESID 105 (P): C 175.001 175.001 175.355 -0.354 RESID 105 (P): CA 62.394 62.394 62.545 -0.151 RESID 105 (P): CB 34.095 34.095 31.930 2.165 RESID 106 (F): N 116.607 116.607 114.415 2.192 RESID 106 (F): HA 5.170 5.170 4.703 0.467 RESID 106 (F): C 175.221 175.221 173.810 1.411 RESID 106 (F): CA 53.435 53.435 55.991 -2.556 RESID 106 (F): CB 40.400 40.400 40.180 0.220 RESID 106 (F): H 7.457 7.457 7.506 -0.049 RESID 107 (D): N 122.214 122.214 122.045 0.169 RESID 107 (D): HA 4.832 4.832 5.079 -0.247 RESID 107 (D): C 177.778 177.778 177.154 0.624 RESID 107 (D): CA 53.242 53.242 53.410 -0.168 RESID 107 (D): CB 42.597 42.597 41.215 1.382 RESID 107 (D): H 9.022 9.022 8.761 0.261 RESID 108 (I): N 127.706 127.706 125.543 2.163 RESID 108 (I): HA 3.965 3.965 3.782 0.183 RESID 108 (I): C 176.046 176.046 177.411 -1.365 RESID 108 (I): CA 62.989 62.989 64.653 -1.664 RESID 108 (I): CB 37.754 37.754 38.138 -0.384 RESID 108 (I): H 8.860 8.860 8.742 0.118 RESID 109 (D): N 120.058 120.058 119.302 0.756 RESID 109 (D): HA 4.388 4.388 4.352 0.036 RESID 109 (D): C 179.786 179.786 179.008 0.778 RESID 109 (D): CA 57.494 57.494 57.546 -0.052 RESID 109 (D): CB 40.054 40.054 40.244 -0.190 RESID 109 (D): H 8.079 8.079 8.565 -0.486 RESID 110 (E): N 121.559 121.559 119.219 2.340 RESID 110 (E): HA 4.068 4.068 4.177 -0.109 RESID 110 (E): C 179.043 179.043 178.540 0.503 RESID 110 (E): CA 58.826 58.826 58.458 0.368 RESID 110 (E): CB 29.343 29.343 29.991 -0.648 RESID 110 (E): H 8.012 8.012 8.096 -0.084 RESID 111 (A): N 122.267 122.267 123.493 -1.226 RESID 111 (A): HA 3.754 3.754 3.955 -0.201 RESID 111 (A): C 178.493 178.493 179.522 -1.029 RESID 111 (A): CA 55.172 55.172 55.220 -0.048 RESID 111 (A): CB 18.382 18.382 18.245 0.137 RESID 111 (A): H 7.897 7.897 7.777 0.120 RESID 112 (V): N 116.527 116.527 117.884 -1.357 RESID 112 (V): HA 3.167 3.167 3.523 -0.356 RESID 112 (V): C 177.201 177.201 177.746 -0.545 RESID 112 (V): CA 67.145 67.145 66.522 0.623 RESID 112 (V): CB 31.552 31.552 31.623 -0.071 RESID 112 (V): H 8.018 8.018 8.417 -0.399 RESID 113 (A): N 119.895 119.895 121.177 -1.282 RESID 113 (A): HA 4.138 4.138 4.223 -0.085 RESID 113 (A): CA 54.832 54.832 54.376 0.456 RESID 113 (A): CB 17.872 17.872 18.597 -0.725 RESID 113 (A): H 7.673 7.673 7.337 0.336 RESID 114 (L): N 120.650 120.650 120.729 -0.079 RESID 114 (L): HA 4.083 4.083 4.108 -0.025 RESID 114 (L): C 178.466 178.466 178.269 0.197 RESID 114 (L): CA 58.020 58.020 57.621 0.399 RESID 114 (L): CB 41.833 41.833 42.070 -0.237 RESID 114 (L): H 7.840 7.840 7.698 0.142 RESID 115 (V): N 119.480 119.480 118.431 1.049 RESID 115 (V): HA 3.212 3.212 3.472 -0.260 RESID 115 (V): C 177.448 177.448 177.135 0.313 RESID 115 (V): CA 67.201 67.201 66.001 1.200 RESID 115 (V): CB 30.672 30.672 31.508 -0.836 RESID 115 (V): H 7.824 7.824 7.996 -0.172 RESID 116 (E): N 117.473 117.473 118.896 -1.423 RESID 116 (E): HA 3.789 3.789 3.978 -0.189 RESID 116 (E): C 179.566 179.566 178.479 1.087 RESID 116 (E): CA 59.930 59.930 59.620 0.310 RESID 116 (E): CB 29.096 29.096 29.346 -0.250 RESID 116 (E): H 8.465 8.465 7.765 0.700 RESID 117 (R): N 120.128 120.128 119.047 1.081 RESID 117 (R): HA 4.064 4.064 4.095 -0.031 RESID 117 (R): C 178.438 178.438 177.368 1.070 RESID 117 (R): CA 59.278 59.278 58.749 0.529 RESID 117 (R): CB 30.277 30.277 29.995 0.281 RESID 117 (R): H 8.012 8.012 7.374 0.638 RESID 118 (A): N 122.270 122.270 120.061 2.209 RESID 118 (A): HA 3.456 3.456 3.919 -0.463 RESID 118 (A): C 178.741 178.741 178.367 0.374 RESID 118 (A): CA 54.578 54.578 53.711 0.867 RESID 118 (A): CB 18.158 18.158 18.755 -0.597 RESID 118 (A): H 7.958 7.958 7.170 0.788 RESID 119 (I): N 115.269 115.269 117.806 -2.537 RESID 119 (I): HA 3.728 3.728 4.183 -0.455 RESID 119 (I): C 177.366 177.366 178.248 -0.882 RESID 119 (I): CA 63.669 63.669 64.084 -0.415 RESID 119 (I): CB 37.798 37.798 38.743 -0.945 RESID 119 (I): H 7.753 7.753 7.408 0.345 RESID 120 (S): N 115.135 115.135 115.064 0.071 RESID 120 (S): HA 4.275 4.275 4.099 0.176 RESID 120 (S): C 175.084 175.084 175.829 -0.745 RESID 120 (S): CA 59.816 59.816 60.950 -1.133 RESID 120 (S): CB 63.380 63.380 62.961 0.419 RESID 120 (S): H 7.816 7.816 8.174 -0.358 RESID 121 (H): N 119.908 119.908 118.043 1.865 RESID 121 (H): HA 4.422 4.422 4.159 0.263 RESID 121 (H): C 175.029 175.029 176.117 -1.088 RESID 121 (H): CA 57.236 57.236 58.578 -1.342 RESID 121 (H): CB 29.428 29.428 29.751 -0.323 RESID 121 (H): H 7.910 7.910 7.880 0.030 RESID 122 (Y): N 118.880 118.880 116.784 2.096 RESID 122 (Y): HA 4.426 4.426 4.501 -0.075 RESID 122 (Y): C 175.276 175.276 177.437 -2.161 RESID 122 (Y): CA 58.449 58.449 58.952 -0.503 RESID 122 (Y): CB 38.604 38.604 38.626 -0.022 RESID 122 (Y): H 7.766 7.766 7.770 -0.004 RESID 123 (Q): N 121.479 121.479 119.161 2.318 RESID 123 (Q): HA 4.270 4.270 4.181 0.089 RESID 123 (Q): C 174.534 174.534 176.011 -1.477 RESID 123 (Q): CA 55.512 55.512 57.634 -2.122 RESID 123 (Q): CB 29.768 29.768 29.320 0.448 RESID 123 (Q): H 7.878 7.878 7.840 0.038 N HA C CA CB H RESID 3 (R): 4.347 0.172 0.008 -0.914 1.040 0.418 RESID 4 (G): -0.829 ----- -2.123 0.898 ----- 0.289 RESID 5 (I): -2.930 0.675 0.272 -1.089 0.096 1.301 RESID 6 (V): 2.788 -0.132 -1.187 -1.671 0.205 1.135 RESID 7 (W): 0.137 1.132 -0.515 -1.503 0.512 0.099 RESID 8 (V): 3.592 0.580 -0.344 -1.034 -0.052 -0.791 RESID 9 (V): 2.068 0.333 -0.486 -1.272 0.187 0.361 RESID 10 (D): 0.147 -0.334 0.284 2.354 0.568 0.001 RESID 11 (D): 8.638 -0.391 0.963 2.593 0.692 0.356 RESID 12 (D): 3.073 -0.257 0.852 -0.067 -3.125 1.833 RESID 13 (S): 5.820 -0.500 0.117 -0.575 -0.818 0.023 RESID 14 (S): 2.736 -0.030 -0.214 0.612 -0.309 -0.289 RESID 15 (I): 2.165 -0.093 0.464 -1.470 -1.398 -0.803 RESID 16 (R): -3.435 -0.672 -1.012 2.782 0.614 0.103 RESID 17 (W): -6.442 0.119 ----- -0.869 -0.156 -0.644 RESID 18 (V): 0.843 0.905 1.435 -0.246 0.601 0.537 RESID 19 (L): 2.943 -0.034 -1.187 0.889 0.286 0.461 RESID 20 (E): 0.060 -0.094 0.081 1.331 -0.804 0.424 RESID 21 (R): -2.393 -0.025 1.249 -0.525 0.735 -0.740 RESID 22 (A): 0.434 0.019 1.496 0.182 0.917 0.423 RESID 23 (L): -0.087 -0.223 -0.076 1.032 -2.560 1.060 RESID 24 (A): 0.079 0.662 3.466 -0.169 -0.701 0.004 RESID 25 (G): 3.082 ----- -0.267 1.257 ----- -0.042 RESID 26 (A): -1.317 -0.110 -0.543 -0.271 -1.248 -0.270 RESID 27 (G): -0.056 ----- 1.071 0.098 ----- -0.306 RESID 28 (L): 2.858 -0.200 -0.706 0.951 -1.956 0.127 RESID 29 (T): 1.046 0.150 -0.689 -1.399 0.054 0.028 RESID 30 (C): 6.806 0.463 0.103 -0.247 -0.937 0.598 RESID 31 (T): 3.128 0.103 -0.657 0.677 1.023 0.214 RESID 32 (T): -1.203 0.634 -0.562 -1.447 0.982 0.133 RESID 33 (F): -4.910 -0.129 -0.694 0.418 1.174 0.192 RESID 34 (E): 1.501 -0.333 0.017 0.917 0.670 0.058 RESID 35 (N): -8.696 -0.077 -0.928 -1.242 0.836 -0.237 RESID 36 (G): -5.281 ----- -0.262 -0.138 ----- -0.126 RESID 37 (N): 2.596 -0.174 1.650 1.530 -0.833 -0.127 RESID 38 (E): 0.134 -0.171 1.225 0.508 0.602 -0.015 RESID 39 (V): -0.188 -0.252 -0.817 -0.403 -0.740 -0.285 RESID 40 (L): -1.621 -0.079 1.592 -0.117 -0.440 0.131 RESID 41 (A): -0.451 0.051 0.856 -0.123 0.039 -0.365 RESID 42 (A): 1.002 0.030 -0.125 0.574 1.125 0.350 RESID 43 (L): 0.360 1.315 -1.128 -1.971 1.608 0.332 RESID 44 (A): 0.511 0.094 0.209 0.471 0.092 -0.360 RESID 45 (S): -6.332 0.405 -2.857 -2.192 1.661 -0.336 RESID 46 (K): 6.093 -0.046 -3.041 -0.805 2.575 0.137 RESID 47 (T): -1.836 0.447 ----- -4.419 2.540 -0.039 RESID 48 (P): ----- 0.106 -2.958 -0.882 -1.313 ----- RESID 49 (D): -3.534 -0.095 0.529 1.004 -0.385 0.308 RESID 50 (V): -2.915 -0.130 -1.499 -1.391 0.422 0.003 RESID 51 (L): 1.907 -0.108 -2.049 0.364 0.007 -0.193 RESID 52 (L): 7.639 0.323 -0.978 0.303 2.271 1.103 RESID 53 (S): -2.885 1.163 0.266 -1.871 1.865 0.739 RESID 54 (D): 1.605 0.745 0.558 0.246 0.603 -0.443 RESID 55 (I): 3.413 0.261 1.154 -0.487 3.001 0.802 RESID 56 (R): 1.010 -0.045 1.344 -0.617 -1.167 0.143 RESID 57 (M): 5.027 -0.135 ----- -0.727 -0.078 0.082 RESID 58 (P): ----- 0.010 0.603 -0.475 -0.157 ----- RESID 59 (G): 2.621 ----- 0.153 1.003 ----- 0.584 RESID 60 (M): -2.051 0.336 -1.957 -0.428 2.838 -0.516 RESID 61 (D): 2.687 0.333 -0.814 -2.093 -0.082 -0.196 RESID 62 (G): 6.233 ----- -0.399 2.049 ----- 0.569 RESID 63 (L): -1.947 -0.196 0.348 0.509 -0.248 0.192 RESID 64 (A): -0.900 0.050 1.075 -1.052 -0.020 -0.480 RESID 65 (L): 5.483 -0.249 -0.463 0.498 -0.399 0.180 RESID 66 (L): -2.507 -0.182 -0.617 0.264 0.420 0.370 RESID 67 (K): -0.169 -0.024 0.156 0.095 0.068 -0.386 RESID 68 (Q): 0.839 -0.165 1.296 0.731 0.116 0.337 RESID 69 (I): -2.155 -0.516 -0.892 0.922 -0.419 0.181 RESID 70 (K): -0.709 -0.253 -0.621 -1.058 -0.521 0.221 RESID 71 (Q): -2.359 -0.184 -0.224 0.125 -0.506 0.079 RESID 72 (R): -1.394 -0.002 -0.657 -0.317 0.763 -0.706 RESID 73 (H): 0.364 -0.053 ----- -0.216 0.518 0.763 RESID 74 (P): ----- 0.006 0.568 -0.006 -0.250 ----- RESID 75 (M): 1.363 0.147 0.331 -1.811 -0.696 0.760 RESID 76 (L): 2.390 -0.446 ----- 1.819 0.670 0.262 RESID 77 (P): ----- -0.077 -0.234 0.228 -0.687 ----- RESID 78 (V): 3.235 0.482 0.141 -0.365 -1.601 0.180 RESID 79 (I): 7.371 -0.324 -0.373 -0.578 -2.362 0.769 RESID 80 (I): 2.191 0.529 0.081 -1.597 -1.635 -0.883 RESID 81 (M): 1.404 -0.004 -0.845 -1.475 0.475 0.309 RESID 82 (T): -5.333 0.370 -0.311 -3.999 -0.092 -0.500 RESID 83 (A): 3.559 0.710 ----- -1.274 2.326 0.833 RESID 84 (H): ----- -0.284 ----- 3.768 -0.978 ----- RESID 85 (S): -1.561 -0.245 1.159 1.165 -1.036 0.967 RESID 86 (D): 0.055 0.361 -0.193 -1.187 0.176 -0.455 RESID 87 (L): 1.096 0.387 -0.320 -1.000 0.729 -0.613 RESID 88 (D): 0.027 0.075 0.675 -0.774 -0.031 -0.157 RESID 89 (A): 2.030 -0.301 -0.049 -0.157 -0.469 0.418 RESID 90 (A): 0.051 -0.197 -1.029 -0.220 0.250 -0.510 RESID 91 (V): -0.883 -0.396 0.016 -0.952 -0.004 -0.376 RESID 92 (S): 1.715 -0.186 0.828 0.884 -0.450 -0.025 RESID 93 (A): -0.796 -0.201 -0.376 0.206 -0.575 -0.313 RESID 94 (Y): -3.227 0.294 0.253 -1.302 -0.103 0.367 RESID 95 (Q): 3.944 0.073 0.057 0.679 0.719 0.406 RESID 96 (Q): -1.625 0.095 -0.403 0.131 0.766 -0.025 RESID 97 (G): 0.842 ----- 1.297 0.753 ----- 0.562 RESID 98 (A): 1.522 -0.172 0.761 2.241 -1.540 0.651 RESID 99 (F): 4.865 -0.104 ----- 2.256 -0.842 -0.412 RESID 100 (D): ----- 0.609 ----- -1.560 4.063 ----- RESID 101 (Y): -2.223 0.984 -1.291 -0.704 2.799 2.204 RESID 102 (L): 3.467 -0.369 ----- -0.660 -0.118 0.164 RESID 103 (P): ----- 0.210 0.142 -0.536 -0.292 ----- RESID 104 (K): -2.705 -0.405 ----- -0.567 1.625 0.203 RESID 105 (P): ----- -0.295 -0.354 -0.151 2.165 ----- RESID 106 (F): 2.192 0.467 1.411 -2.556 0.220 -0.049 RESID 107 (D): 0.169 -0.247 0.624 -0.168 1.382 0.261 RESID 108 (I): 2.163 0.183 -1.365 -1.664 -0.384 0.118 RESID 109 (D): 0.756 0.036 0.778 -0.052 -0.190 -0.486 RESID 110 (E): 2.340 -0.109 0.503 0.368 -0.648 -0.084 RESID 111 (A): -1.226 -0.201 -1.029 -0.048 0.137 0.120 RESID 112 (V): -1.357 -0.356 -0.545 0.623 -0.071 -0.399 RESID 113 (A): -1.282 -0.085 ----- 0.456 -0.725 0.336 RESID 114 (L): -0.079 -0.025 0.197 0.399 -0.237 0.142 RESID 115 (V): 1.049 -0.260 0.313 1.200 -0.836 -0.172 RESID 116 (E): -1.423 -0.189 1.087 0.310 -0.250 0.700 RESID 117 (R): 1.081 -0.031 1.070 0.529 0.281 0.638 RESID 118 (A): 2.209 -0.463 0.374 0.867 -0.597 0.788 RESID 119 (I): -2.537 -0.455 -0.882 -0.415 -0.945 0.345 RESID 120 (S): 0.071 0.176 -0.745 -1.133 0.419 -0.358 RESID 121 (H): 1.865 0.263 -1.088 -1.342 -0.323 0.030 RESID 122 (Y): 2.096 -0.075 -2.161 -0.503 -0.022 -0.004 RESID 123 (Q): 2.318 0.089 -1.477 -2.122 0.448 0.038 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 113 Average Difference: -0.615 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 129 Average Difference: -0.052 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 109 Average Difference: 0.111 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 122 Average Difference: 0.188 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 115 Average Difference: -0.143 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 113 Average Difference: -0.140 +/- 0.517 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.055 0.378 RESID 2 (Q): CA 55.564 55.564 56.689 -1.125 RESID 2 (Q): CB 29.600 29.600 26.637 2.963 RESID 3 (R): N 121.252 121.252 117.168 4.084 RESID 3 (R): HA 4.365 4.365 4.094 0.271 RESID 3 (R): C 175.634 175.634 176.014 -0.380 RESID 3 (R): CA 55.991 55.991 56.716 -0.725 RESID 3 (R): CB 31.297 31.297 30.108 1.189 RESID 3 (R): H 8.429 8.429 8.138 0.291 RESID 4 (G): N 107.663 107.663 107.025 0.638 RESID 4 (G): C 171.041 171.041 173.320 -2.279 RESID 4 (G): CA 45.316 45.316 44.423 0.893 RESID 4 (G): H 7.963 7.963 7.718 0.245 RESID 5 (I): N 122.603 122.603 124.970 -2.367 RESID 5 (I): HA 4.699 4.699 3.999 0.700 RESID 5 (I): C 175.359 175.359 174.790 0.569 RESID 5 (I): CA 60.610 60.610 61.885 -1.275 RESID 5 (I): CB 39.576 39.576 39.342 0.235 RESID 5 (I): H 9.610 9.610 8.346 1.264 RESID 6 (V): N 127.905 127.905 126.287 1.618 RESID 6 (V): HA 4.812 4.812 4.983 -0.171 RESID 6 (V): C 174.204 174.204 175.231 -1.027 RESID 6 (V): CA 59.559 59.559 60.895 -1.335 RESID 6 (V): CB 34.526 34.526 33.517 1.009 RESID 6 (V): H 9.090 9.090 7.938 1.152 RESID 7 (W): N 127.467 127.467 128.117 -0.650 RESID 7 (W): HA 6.454 6.454 5.229 1.225 RESID 7 (W): C 175.056 175.056 175.398 -0.342 RESID 7 (W): CA 52.878 52.878 54.295 -1.417 RESID 7 (W): CB 33.134 33.134 31.578 1.556 RESID 7 (W): H 8.497 8.497 8.138 0.359 RESID 8 (V): N 122.068 122.068 119.866 2.202 RESID 8 (V): HA 5.086 5.086 4.477 0.609 RESID 8 (V): C 173.874 173.874 173.902 -0.028 RESID 8 (V): CA 60.486 60.486 61.025 -0.539 RESID 8 (V): CB 35.715 35.715 35.582 0.133 RESID 8 (V): H 8.583 8.583 9.242 -0.659 RESID 9 (V): N 127.733 127.733 124.965 2.768 RESID 9 (V): HA 4.961 4.961 4.609 0.352 RESID 9 (V): C 173.131 173.131 173.501 -0.370 RESID 9 (V): CA 59.675 59.675 60.233 -0.558 RESID 9 (V): CB 32.911 32.911 34.684 -1.773 RESID 9 (V): H 9.107 9.107 8.560 0.547 RESID 10 (D): N 124.306 124.306 126.772 -2.466 RESID 10 (D): HA 4.569 4.569 5.018 -0.449 RESID 10 (D): C 175.029 175.029 174.474 0.555 RESID 10 (D): CA 54.747 54.747 53.661 1.086 RESID 10 (D): CB 44.109 44.109 42.819 1.290 RESID 10 (D): H 7.775 7.775 8.008 -0.233 RESID 11 (D): N 126.714 126.714 117.032 9.682 RESID 11 (D): HA 4.535 4.535 4.766 -0.231 RESID 11 (D): C 175.689 175.689 174.691 0.998 RESID 11 (D): CA 55.718 55.718 54.061 1.657 RESID 11 (D): CB 42.074 42.074 42.286 -0.212 RESID 11 (D): H 9.033 9.033 8.512 0.521 RESID 12 (D): N 121.877 121.877 117.763 4.114 RESID 12 (D): HA 4.646 4.646 4.863 -0.217 RESID 12 (D): C 177.036 177.036 176.097 0.939 RESID 12 (D): CA 53.303 53.303 53.323 -0.020 RESID 12 (D): CB 41.164 41.164 43.935 -2.771 RESID 12 (D): H 9.570 9.570 7.708 1.862 RESID 13 (S): N 123.799 123.799 118.452 5.347 RESID 13 (S): HA 3.761 3.761 4.240 -0.479 RESID 13 (S): C 176.156 176.156 176.038 0.118 RESID 13 (S): CA 61.186 61.186 61.818 -0.632 RESID 13 (S): CB 62.749 62.749 63.387 -0.638 RESID 13 (S): H 8.850 8.850 8.825 0.025 RESID 14 (S): N 119.123 119.123 116.614 2.509 RESID 14 (S): HA 4.361 4.361 4.345 0.016 RESID 14 (S): C 176.404 176.404 176.300 0.104 RESID 14 (S): CA 61.730 61.730 60.986 0.744 RESID 14 (S): CB 62.548 62.548 62.825 -0.277 RESID 14 (S): H 8.531 8.531 8.816 -0.285 RESID 15 (I): N 123.637 123.637 120.978 2.659 RESID 15 (I): HA 3.945 3.945 4.026 -0.081 RESID 15 (I): C 177.861 177.861 177.324 0.537 RESID 15 (I): CA 61.200 61.200 62.875 -1.675 RESID 15 (I): CB 35.886 35.886 37.235 -1.349 RESID 15 (I): H 7.206 7.206 8.038 -0.832 RESID 16 (R): N 116.694 116.694 119.951 -3.257 RESID 16 (R): HA 3.723 3.723 4.256 -0.533 RESID 16 (R): C 177.448 177.448 178.462 -1.014 RESID 16 (R): CA 61.573 61.573 58.821 2.752 RESID 16 (R): CB 30.447 30.447 29.734 0.713 RESID 16 (R): H 7.562 7.562 7.534 0.028 RESID 17 (W): N 116.848 116.848 123.450 -6.602 RESID 17 (W): HA 4.471 4.471 4.398 0.073 RESID 17 (W): CA 60.440 60.440 61.195 -0.755 RESID 17 (W): CB 29.292 29.292 29.567 -0.275 RESID 17 (W): H 8.005 8.005 8.654 -0.649 RESID 18 (V): N 116.964 116.964 116.495 0.469 RESID 18 (V): HA 3.675 3.675 2.798 0.877 RESID 18 (V): C 179.181 179.181 177.763 1.418 RESID 18 (V): CA 65.708 65.708 65.962 -0.254 RESID 18 (V): CB 31.637 31.637 31.075 0.562 RESID 18 (V): H 8.110 8.110 7.603 0.507 RESID 19 (L): N 120.186 120.186 117.396 2.790 RESID 19 (L): HA 4.075 4.075 4.122 -0.047 RESID 19 (L): C 177.778 177.778 178.920 -1.142 RESID 19 (L): CA 57.822 57.822 56.896 0.926 RESID 19 (L): CB 41.781 41.781 41.498 0.283 RESID 19 (L): H 8.073 8.073 7.621 0.452 RESID 20 (E): N 120.193 120.193 120.143 0.050 RESID 20 (E): HA 3.941 3.941 4.022 -0.081 RESID 20 (E): C 178.603 178.603 178.494 0.109 RESID 20 (E): CA 60.610 60.610 59.329 1.281 RESID 20 (E): CB 29.088 29.088 29.879 -0.791 RESID 20 (E): H 8.387 8.387 8.018 0.369 RESID 21 (R): N 116.076 116.076 118.575 -2.499 RESID 21 (R): HA 3.893 3.893 3.905 -0.012 RESID 21 (R): C 179.676 179.676 178.304 1.372 RESID 21 (R): CA 58.449 58.449 58.823 -0.374 RESID 21 (R): CB 29.853 29.853 29.242 0.611 RESID 21 (R): H 7.602 7.602 8.232 -0.630 RESID 22 (A): N 122.405 122.405 122.150 0.255 RESID 22 (A): HA 4.097 4.097 4.054 0.043 RESID 22 (A): C 180.501 180.501 179.779 0.722 RESID 22 (A): CA 54.578 54.578 54.481 0.097 RESID 22 (A): CB 19.232 19.232 18.138 1.094 RESID 22 (A): H 7.992 7.992 7.513 0.479 RESID 23 (L): N 118.026 118.026 118.194 -0.168 RESID 23 (L): HA 4.001 4.001 4.267 -0.266 RESID 23 (L): C 178.878 178.878 178.720 0.158 RESID 23 (L): CA 57.721 57.721 55.721 2.001 RESID 23 (L): CB 39.655 39.655 41.864 -2.209 RESID 23 (L): H 8.825 8.825 7.565 1.260 RESID 24 (A): N 122.159 122.159 121.936 0.223 RESID 24 (A): HA 4.633 4.633 4.058 0.575 RESID 24 (A): C 183.141 183.141 178.586 4.555 RESID 24 (A): CA 54.747 54.747 54.429 0.318 RESID 24 (A): CB 17.702 17.702 18.609 -0.907 RESID 24 (A): H 8.125 8.125 8.084 0.041 RESID 25 (G): N 106.891 106.891 105.436 1.455 RESID 25 (G): C 174.286 174.286 174.339 -0.053 RESID 25 (G): CA 46.421 46.421 45.026 1.395 RESID 25 (G): H 7.870 7.870 7.938 -0.068 RESID 26 (A): N 121.819 121.819 122.730 -0.911 RESID 26 (A): HA 4.499 4.499 4.571 -0.072 RESID 26 (A): C 176.953 176.953 177.969 -1.016 RESID 26 (A): CA 51.519 51.519 51.259 0.260 RESID 26 (A): CB 18.722 18.722 19.733 -1.011 RESID 26 (A): H 7.285 7.285 7.264 0.021 RESID 27 (G): N 106.197 106.197 106.776 -0.579 RESID 27 (G): C 173.956 173.956 173.129 0.827 RESID 27 (G): CA 45.316 45.316 44.563 0.753 RESID 27 (G): H 7.824 7.824 8.600 -0.776 RESID 28 (L): N 120.291 120.291 117.575 2.716 RESID 28 (L): HA 4.575 4.575 4.741 -0.166 RESID 28 (L): C 175.881 175.881 176.385 -0.504 RESID 28 (L): CA 53.643 53.643 53.122 0.521 RESID 28 (L): CB 42.485 42.485 44.876 -2.390 RESID 28 (L): H 7.678 7.678 7.090 0.588 RESID 29 (T): N 118.040 118.040 117.108 0.932 RESID 29 (T): HA 4.335 4.335 4.336 -0.001 RESID 29 (T): C 173.186 173.186 174.164 -0.978 RESID 29 (T): CA 62.479 62.479 63.546 -1.067 RESID 29 (T): CB 69.465 69.465 69.732 -0.267 RESID 29 (T): H 8.527 8.527 8.528 -0.001 RESID 30 (C): N 128.387 128.387 120.995 7.392 RESID 30 (C): HA 5.943 5.943 5.470 0.473 RESID 30 (C): C 173.846 173.846 174.120 -0.274 RESID 30 (C): CA 56.362 56.362 56.571 -0.209 RESID 30 (C): CB 29.480 29.480 29.173 0.307 RESID 30 (C): H 8.968 8.968 8.541 0.427 RESID 31 (T): N 126.481 126.481 123.191 3.290 RESID 31 (T): HA 4.433 4.433 4.353 0.080 RESID 31 (T): C 172.609 172.609 173.803 -1.194 RESID 31 (T): CA 61.951 61.951 62.119 -0.168 RESID 31 (T): CB 70.567 70.567 69.192 1.375 RESID 31 (T): H 8.614 8.614 8.325 0.289 RESID 32 (T): N 116.418 116.418 118.066 -1.648 RESID 32 (T): HA 5.330 5.330 5.218 0.112 RESID 32 (T): C 172.306 172.306 173.304 -0.998 RESID 32 (T): CA 59.173 59.173 59.941 -0.769 RESID 32 (T): CB 70.917 70.917 70.087 0.830 RESID 32 (T): H 8.299 8.299 8.207 0.092 RESID 33 (F): N 118.067 118.067 124.779 -6.712 RESID 33 (F): HA 4.643 4.643 4.843 -0.200 RESID 33 (F): C 174.341 174.341 176.063 -1.722 RESID 33 (F): CA 56.532 56.532 55.966 0.566 RESID 33 (F): CB 43.309 43.309 42.063 1.246 RESID 33 (F): H 8.890 8.890 8.936 -0.046 RESID 34 (E): N 118.499 118.499 117.057 1.442 RESID 34 (E): HA 4.354 4.354 4.734 -0.380 RESID 34 (E): C 175.414 175.414 175.655 -0.241 RESID 34 (E): CA 56.692 56.692 56.385 0.307 RESID 34 (E): CB 31.467 31.467 31.379 0.088 RESID 34 (E): H 9.023 9.023 8.753 0.270 RESID 35 (N): N 109.907 109.907 118.401 -8.494 RESID 35 (N): HA 4.781 4.781 4.978 -0.197 RESID 35 (N): C 175.139 175.139 176.334 -1.195 RESID 35 (N): CA 52.146 52.146 52.215 -0.069 RESID 35 (N): CB 41.323 41.323 40.148 1.175 RESID 35 (N): H 7.401 7.401 7.896 -0.495 RESID 36 (G): N 106.739 106.739 112.595 -5.856 RESID 36 (G): C 174.616 174.616 175.485 -0.869 RESID 36 (G): CA 47.016 47.016 47.306 -0.290 RESID 36 (G): H 8.877 8.877 9.016 -0.139 RESID 37 (N): N 120.462 120.462 118.304 2.158 RESID 37 (N): HA 4.362 4.362 4.453 -0.091 RESID 37 (N): C 178.686 178.686 177.336 1.350 RESID 37 (N): CA 56.532 56.532 55.971 0.561 RESID 37 (N): CB 37.584 37.584 38.481 -0.897 RESID 37 (N): H 8.366 8.366 8.682 -0.316 RESID 38 (E): N 119.360 119.360 117.307 2.053 RESID 38 (E): HA 4.070 4.070 4.244 -0.174 RESID 38 (E): C 179.263 179.263 177.603 1.660 RESID 38 (E): CA 58.632 58.632 57.355 1.277 RESID 38 (E): CB 30.532 30.532 29.504 1.028 RESID 38 (E): H 7.990 7.990 8.147 -0.157 RESID 39 (V): N 119.259 119.259 119.662 -0.403 RESID 39 (V): HA 2.768 2.768 3.260 -0.492 RESID 39 (V): C 176.431 176.431 177.749 -1.318 RESID 39 (V): CA 64.943 64.943 63.392 1.551 RESID 39 (V): CB 31.075 31.075 31.264 -0.189 RESID 39 (V): H 6.883 6.883 7.751 -0.868 RESID 40 (L): N 119.627 119.627 121.395 -1.768 RESID 40 (L): HA 3.927 3.927 4.004 -0.077 RESID 40 (L): C 179.538 179.538 178.132 1.406 RESID 40 (L): CA 57.940 57.940 58.273 -0.333 RESID 40 (L): CB 41.068 41.068 41.278 -0.210 RESID 40 (L): H 7.692 7.692 8.156 -0.464 RESID 41 (A): N 120.051 120.051 119.939 0.112 RESID 41 (A): HA 4.140 4.140 4.146 -0.006 RESID 41 (A): C 180.528 180.528 179.594 0.934 RESID 41 (A): CA 54.650 54.650 54.437 0.213 RESID 41 (A): CB 17.866 17.866 17.912 -0.046 RESID 41 (A): H 7.553 7.553 8.010 -0.457 RESID 42 (A): N 122.731 122.731 122.660 0.071 RESID 42 (A): HA 4.199 4.199 4.104 0.095 RESID 42 (A): C 180.198 180.198 180.301 -0.103 RESID 42 (A): CA 55.032 55.032 54.519 0.513 RESID 42 (A): CB 19.399 19.399 18.132 1.267 RESID 42 (A): H 7.604 7.604 7.219 0.385 RESID 43 (L): N 119.131 119.131 118.403 0.728 RESID 43 (L): HA 5.206 5.206 4.029 1.177 RESID 43 (L): C 177.421 177.421 178.846 -1.425 RESID 43 (L): CA 55.545 55.545 57.534 -1.989 RESID 43 (L): CB 42.604 42.604 41.089 1.515 RESID 43 (L): H 8.288 8.288 8.017 0.271 RESID 44 (A): N 119.065 119.065 117.950 1.115 RESID 44 (A): HA 4.229 4.229 4.183 0.046 RESID 44 (A): C 178.686 178.686 178.585 0.101 RESID 44 (A): CA 54.238 54.238 53.765 0.473 RESID 44 (A): CB 18.516 18.516 18.503 0.013 RESID 44 (A): H 7.302 7.302 7.683 -0.381 RESID 45 (S): N 108.656 108.656 114.875 -6.219 RESID 45 (S): HA 4.742 4.742 4.386 0.356 RESID 45 (S): C 173.296 173.296 176.062 -2.766 RESID 45 (S): CA 58.656 58.656 60.889 -2.233 RESID 45 (S): CB 65.407 65.407 63.772 1.635 RESID 45 (S): H 7.728 7.728 8.090 -0.362 RESID 46 (K): N 123.016 123.016 116.888 6.128 RESID 46 (K): HA 4.586 4.586 4.627 -0.041 RESID 46 (K): C 172.719 172.719 175.500 -2.781 RESID 46 (K): CA 55.512 55.512 56.219 -0.707 RESID 46 (K): CB 36.225 36.225 34.100 2.125 RESID 46 (K): H 8.101 8.101 7.929 0.172 RESID 47 (T): N 111.780 111.780 113.149 -1.369 RESID 47 (T): HA 4.282 4.282 3.930 0.352 RESID 47 (T): CA 57.806 57.806 62.064 -4.258 RESID 47 (T): CB 70.594 70.594 67.529 3.065 RESID 47 (T): H 7.677 7.677 7.807 -0.130 RESID 48 (P): HA 3.905 3.905 4.026 -0.121 RESID 48 (P): C 172.966 172.966 175.833 -2.867 RESID 48 (P): CA 60.865 60.865 62.149 -1.284 RESID 48 (P): CB 30.277 30.277 31.721 -1.444 RESID 49 (D): N 115.035 115.035 117.330 -2.295 RESID 49 (D): HA 4.444 4.444 4.847 -0.403 RESID 49 (D): C 175.634 175.634 175.489 0.145 RESID 49 (D): CA 56.447 56.447 54.953 1.494 RESID 49 (D): CB 42.512 42.512 43.271 -0.759 RESID 49 (D): H 8.502 8.502 7.967 0.535 RESID 50 (V): N 112.082 112.082 116.591 -4.509 RESID 50 (V): HA 4.280 4.280 4.593 -0.313 RESID 50 (V): C 171.454 171.454 172.919 -1.465 RESID 50 (V): CA 60.562 60.562 61.463 -0.901 RESID 50 (V): CB 34.636 34.636 33.884 0.752 RESID 50 (V): H 7.173 7.173 7.141 0.032 RESID 51 (L): N 128.247 128.247 127.524 0.723 RESID 51 (L): HA 5.319 5.319 5.311 0.008 RESID 51 (L): C 173.104 173.104 175.074 -1.970 RESID 51 (L): CA 53.218 53.218 52.877 0.341 RESID 51 (L): CB 46.506 46.506 46.388 0.118 RESID 51 (L): H 8.059 8.059 7.975 0.084 RESID 52 (L): N 128.407 128.407 122.145 6.262 RESID 52 (L): HA 5.501 5.501 5.168 0.333 RESID 52 (L): C 175.414 175.414 176.476 -1.062 RESID 52 (L): CA 54.323 54.323 53.673 0.650 RESID 52 (L): CB 44.521 44.521 41.458 3.063 RESID 52 (L): H 9.242 9.242 8.292 0.950 RESID 53 (S): N 114.946 114.946 118.100 -3.154 RESID 53 (S): HA 5.595 5.595 4.227 1.368 RESID 53 (S): C 174.644 174.644 173.239 1.405 RESID 53 (S): CA 55.954 55.954 60.262 -4.308 RESID 53 (S): CB 66.473 66.473 64.133 2.340 RESID 53 (S): H 8.695 8.695 8.075 0.620 RESID 54 (D): N 128.341 128.341 126.940 1.401 RESID 54 (D): HA 5.325 5.325 5.239 0.086 RESID 54 (D): C 176.816 176.816 175.704 1.112 RESID 54 (D): CA 54.493 54.493 52.724 1.769 RESID 54 (D): CB 42.328 42.328 43.290 -0.962 RESID 54 (D): H 7.886 7.886 8.018 -0.132 RESID 55 (I): N 121.229 121.229 125.637 -4.408 RESID 55 (I): HA 4.185 4.185 3.983 0.202 RESID 55 (I): C 175.084 175.084 174.399 0.685 RESID 55 (I): CA 61.542 61.542 61.984 -0.442 RESID 55 (I): CB 39.029 39.029 37.152 1.877 RESID 55 (I): H 8.722 8.722 8.412 0.310 RESID 56 (R): N 124.188 124.188 122.734 1.454 RESID 56 (R): HA 4.505 4.505 4.457 0.048 RESID 56 (R): C 175.661 175.661 174.370 1.291 RESID 56 (R): CA 55.441 55.441 56.039 -0.598 RESID 56 (R): CB 30.362 30.362 29.984 0.378 RESID 56 (R): H 8.499 8.499 8.235 0.264 RESID 57 (M): N 122.581 122.581 117.414 5.167 RESID 57 (M): HA 4.821 4.821 5.008 -0.187 RESID 57 (M): CA 53.132 53.132 53.085 0.047 RESID 57 (M): CB 33.445 33.445 32.984 0.461 RESID 57 (M): H 7.956 7.956 7.705 0.251 RESID 58 (P): HA 4.393 4.393 4.490 -0.097 RESID 58 (P): C 177.806 177.806 178.033 -0.227 RESID 58 (P): CA 63.499 63.499 63.090 0.409 RESID 58 (P): CB 31.807 31.807 32.310 -0.503 RESID 59 (G): N 111.082 111.082 107.986 3.096 RESID 59 (G): C 173.626 173.626 175.014 -1.388 RESID 59 (G): CA 45.590 45.590 45.880 -0.290 RESID 59 (G): H 8.653 8.653 8.388 0.265 RESID 60 (M): N 120.052 120.052 121.320 -1.268 RESID 60 (M): HA 4.525 4.525 4.336 0.189 RESID 60 (M): C 173.956 173.956 175.039 -1.083 RESID 60 (M): CA 55.047 55.047 56.267 -1.220 RESID 60 (M): CB 34.506 34.506 33.396 1.110 RESID 60 (M): H 7.968 7.968 8.201 -0.233 RESID 61 (D): N 121.306 121.306 116.653 4.653 RESID 61 (D): HA 4.704 4.704 4.859 -0.155 RESID 61 (D): C 176.761 176.761 176.986 -0.225 RESID 61 (D): CA 53.729 53.729 53.872 -0.143 RESID 61 (D): CB 41.069 41.069 41.905 -0.836 RESID 61 (D): H 8.379 8.379 8.420 -0.041 RESID 62 (G): N 110.874 110.874 109.397 1.477 RESID 62 (G): C 175.194 175.194 175.826 -0.632 RESID 62 (G): CA 47.101 47.101 46.815 0.286 RESID 62 (G): H 8.707 8.707 8.462 0.245 RESID 63 (L): N 121.299 121.299 119.426 1.873 RESID 63 (L): HA 4.177 4.177 4.513 -0.336 RESID 63 (L): C 178.356 178.356 178.259 0.097 RESID 63 (L): CA 56.878 56.878 55.470 1.408 RESID 63 (L): CB 41.238 41.238 40.455 0.783 RESID 63 (L): H 8.045 8.045 7.812 0.233 RESID 64 (A): N 122.741 122.741 123.225 -0.484 RESID 64 (A): HA 4.062 4.062 4.103 -0.041 RESID 64 (A): C 180.556 180.556 179.276 1.280 RESID 64 (A): CA 54.615 54.615 55.130 -0.515 RESID 64 (A): CB 18.000 18.000 17.682 0.318 RESID 64 (A): H 7.859 7.859 8.280 -0.421 RESID 65 (L): N 120.287 120.287 115.400 4.887 RESID 65 (L): HA 4.062 4.062 4.364 -0.302 RESID 65 (L): C 178.191 178.191 178.487 -0.296 RESID 65 (L): CA 58.019 58.019 56.729 1.290 RESID 65 (L): CB 41.238 41.238 42.055 -0.817 RESID 65 (L): H 8.022 8.022 7.728 0.294 RESID 66 (L): N 118.738 118.738 120.904 -2.166 RESID 66 (L): HA 3.858 3.858 4.140 -0.282 RESID 66 (L): C 178.631 178.631 178.745 -0.114 RESID 66 (L): CA 58.346 58.346 57.064 1.282 RESID 66 (L): CB 41.238 41.238 41.109 0.129 RESID 66 (L): H 8.101 8.101 7.735 0.366 RESID 67 (K): N 117.842 117.842 116.632 1.210 RESID 67 (K): HA 3.982 3.982 4.039 -0.057 RESID 67 (K): C 179.263 179.263 178.844 0.419 RESID 67 (K): CA 59.797 59.797 58.686 1.111 RESID 67 (K): CB 32.207 32.207 31.879 0.328 RESID 67 (K): H 8.010 8.010 8.565 -0.555 RESID 68 (Q): N 118.875 118.875 117.662 1.213 RESID 68 (Q): HA 4.056 4.056 4.296 -0.240 RESID 68 (Q): C 179.071 179.071 177.508 1.563 RESID 68 (Q): CA 59.073 59.073 57.868 1.205 RESID 68 (Q): CB 28.611 28.611 28.207 0.404 RESID 68 (Q): H 7.809 7.809 7.578 0.231 RESID 69 (I): N 120.377 120.377 121.137 -0.760 RESID 69 (I): HA 3.530 3.530 3.945 -0.415 RESID 69 (I): C 177.421 177.421 178.164 -0.743 RESID 69 (I): CA 65.878 65.878 64.600 1.278 RESID 69 (I): CB 37.584 37.584 37.516 0.068 RESID 69 (I): H 8.481 8.481 7.967 0.514 RESID 70 (K): N 117.873 117.873 117.653 0.220 RESID 70 (K): HA 3.960 3.960 4.204 -0.244 RESID 70 (K): C 178.053 178.053 177.716 0.337 RESID 70 (K): CA 57.088 57.088 57.949 -0.861 RESID 70 (K): CB 31.212 31.212 31.927 -0.715 RESID 70 (K): H 8.220 8.220 7.723 0.497 RESID 71 (Q): N 116.315 116.315 117.306 -0.991 RESID 71 (Q): HA 3.992 3.992 4.249 -0.257 RESID 71 (Q): C 177.366 177.366 177.715 -0.349 RESID 71 (Q): CA 58.190 58.190 57.621 0.569 RESID 71 (Q): CB 28.665 28.665 29.251 -0.586 RESID 71 (Q): H 7.601 7.601 7.401 0.200 RESID 72 (R): N 116.530 116.530 118.072 -1.542 RESID 72 (R): HA 4.030 4.030 4.147 -0.117 RESID 72 (R): C 175.826 175.826 175.766 0.060 RESID 72 (R): CA 57.222 57.222 57.128 0.094 RESID 72 (R): CB 31.802 31.802 32.008 -0.206 RESID 72 (R): H 7.301 7.301 8.247 -0.946 RESID 73 (H): N 116.755 116.755 116.811 -0.056 RESID 73 (H): HA 4.960 4.960 4.878 0.082 RESID 73 (H): CA 53.218 53.218 53.099 0.119 RESID 73 (H): CB 30.562 30.562 30.381 0.181 RESID 73 (H): H 8.331 8.331 7.903 0.428 RESID 74 (P): HA 4.499 4.499 4.505 -0.006 RESID 74 (P): C 178.466 178.466 177.638 0.828 RESID 74 (P): CA 65.113 65.113 64.907 0.206 RESID 74 (P): CB 32.095 32.095 32.239 -0.144 RESID 75 (M): N 114.814 114.814 113.756 1.058 RESID 75 (M): HA 4.567 4.567 4.443 0.124 RESID 75 (M): C 176.046 176.046 175.566 0.480 RESID 75 (M): CA 54.266 54.266 56.127 -1.861 RESID 75 (M): CB 31.288 31.288 31.700 -0.412 RESID 75 (M): H 8.623 8.623 7.783 0.840 RESID 76 (L): N 125.533 125.533 123.848 1.685 RESID 76 (L): HA 4.305 4.305 5.020 -0.715 RESID 76 (L): CA 53.112 53.112 50.929 2.183 RESID 76 (L): CB 43.685 43.685 44.366 -0.681 RESID 76 (L): H 7.337 7.337 7.092 0.245 RESID 77 (P): HA 4.446 4.446 4.401 0.045 RESID 77 (P): C 174.974 174.974 175.128 -0.154 RESID 77 (P): CA 62.827 62.827 62.612 0.215 RESID 77 (P): CB 31.722 31.722 32.289 -0.567 RESID 78 (V): N 123.779 123.779 119.992 3.787 RESID 78 (V): HA 5.024 5.024 4.762 0.262 RESID 78 (V): C 175.441 175.441 175.211 0.230 RESID 78 (V): CA 60.193 60.193 61.026 -0.833 RESID 78 (V): CB 34.294 34.294 36.364 -2.070 RESID 78 (V): H 8.317 8.317 8.232 0.085 RESID 79 (I): N 128.334 128.334 121.377 6.957 RESID 79 (I): HA 4.481 4.481 4.806 -0.325 RESID 79 (I): C 174.479 174.479 174.790 -0.311 RESID 79 (I): CA 59.522 59.522 60.186 -0.664 RESID 79 (I): CB 39.963 39.963 42.248 -2.285 RESID 79 (I): H 9.292 9.292 8.772 0.520 RESID 80 (I): N 127.023 127.023 126.740 0.283 RESID 80 (I): HA 4.859 4.859 4.378 0.481 RESID 80 (I): C 175.029 175.029 175.144 -0.115 RESID 80 (I): CA 58.157 58.157 60.120 -1.963 RESID 80 (I): CB 37.944 37.944 39.089 -1.145 RESID 80 (I): H 7.938 7.938 8.905 -0.967 RESID 81 (M): N 127.255 127.255 125.237 2.018 RESID 81 (M): HA 5.521 5.521 5.452 0.069 RESID 81 (M): C 174.534 174.534 175.390 -0.856 RESID 81 (M): CA 53.513 53.513 54.808 -1.295 RESID 81 (M): CB 35.483 35.483 35.902 -0.419 RESID 81 (M): H 8.801 8.801 8.643 0.158 RESID 82 (T): N 112.857 112.857 117.690 -4.833 RESID 82 (T): HA 4.914 4.914 4.426 0.488 RESID 82 (T): C 172.581 172.581 173.328 -0.747 RESID 82 (T): CA 59.561 59.561 62.752 -3.191 RESID 82 (T): CB 69.989 69.989 69.833 0.156 RESID 82 (T): H 7.623 7.623 8.387 -0.764 RESID 83 (A): N 129.541 129.541 124.036 5.505 RESID 83 (A): HA 4.708 4.708 3.930 0.778 RESID 83 (A): CA 52.538 52.538 52.955 -0.417 RESID 83 (A): CB 19.147 19.147 17.652 1.495 RESID 83 (A): H 9.149 9.149 8.009 1.140 RESID 84 (H): HA 4.272 4.272 4.208 0.064 RESID 84 (H): CA 59.700 59.700 56.318 3.382 RESID 84 (H): CB 30.018 30.018 28.356 1.662 RESID 85 (S): N 112.633 112.633 117.449 -4.816 RESID 85 (S): HA 4.198 4.198 4.103 0.095 RESID 85 (S): C 174.506 174.506 173.673 0.833 RESID 85 (S): CA 59.823 59.823 60.620 -0.797 RESID 85 (S): CB 62.693 62.693 62.741 -0.048 RESID 85 (S): H 8.224 8.224 8.685 -0.461 RESID 86 (D): N 120.886 120.886 124.526 -3.640 RESID 86 (D): HA 4.936 4.936 4.380 0.556 RESID 86 (D): C 175.881 175.881 176.911 -1.030 RESID 86 (D): CA 53.934 53.934 55.305 -1.371 RESID 86 (D): CB 42.003 42.003 40.710 1.293 RESID 86 (D): H 7.608 7.608 8.265 -0.657 RESID 87 (L): N 121.913 121.913 121.494 0.419 RESID 87 (L): HA 3.919 3.919 3.770 0.149 RESID 87 (L): C 177.586 177.586 177.598 -0.012 RESID 87 (L): CA 57.837 57.837 58.105 -0.268 RESID 87 (L): CB 42.315 42.315 41.813 0.502 RESID 87 (L): H 7.498 7.498 7.613 -0.115 RESID 88 (D): N 117.621 117.621 117.707 -0.086 RESID 88 (D): HA 4.272 4.272 4.202 0.070 RESID 88 (D): C 178.246 178.246 177.535 0.711 RESID 88 (D): CA 56.810 56.810 57.401 -0.591 RESID 88 (D): CB 40.134 40.134 40.803 -0.669 RESID 88 (D): H 8.322 8.322 8.602 -0.280 RESID 89 (A): N 122.874 122.874 120.971 1.903 RESID 89 (A): HA 4.094 4.094 4.255 -0.161 RESID 89 (A): C 179.346 179.346 179.335 0.011 RESID 89 (A): CA 54.153 54.153 54.467 -0.314 RESID 89 (A): CB 18.261 18.261 18.653 -0.392 RESID 89 (A): H 7.838 7.838 7.243 0.595 RESID 90 (A): N 121.673 121.673 121.090 0.583 RESID 90 (A): HA 3.933 3.933 4.263 -0.330 RESID 90 (A): C 178.686 178.686 179.659 -0.973 RESID 90 (A): CA 54.663 54.663 54.579 0.084 RESID 90 (A): CB 18.382 18.382 18.185 0.197 RESID 90 (A): H 7.896 7.896 7.422 0.474 RESID 91 (V): N 117.749 117.749 119.023 -1.274 RESID 91 (V): HA 3.612 3.612 3.990 -0.378 RESID 91 (V): C 178.411 178.411 178.308 0.103 RESID 91 (V): CA 65.181 65.181 65.939 -0.758 RESID 91 (V): CB 31.637 31.637 31.559 0.078 RESID 91 (V): H 8.098 8.098 8.521 -0.423 RESID 92 (S): N 114.942 114.942 113.246 1.696 RESID 92 (S): HA 4.231 4.231 4.419 -0.188 RESID 92 (S): C 175.826 175.826 174.946 0.880 RESID 92 (S): CA 60.649 60.649 59.796 0.853 RESID 92 (S): CB 63.063 63.063 63.621 -0.558 RESID 92 (S): H 7.825 7.825 8.019 -0.194 RESID 93 (A): N 122.580 122.580 123.317 -0.737 RESID 93 (A): HA 4.057 4.057 4.399 -0.342 RESID 93 (A): C 178.906 178.906 179.445 -0.539 RESID 93 (A): CA 54.317 54.317 53.803 0.514 RESID 93 (A): CB 18.297 18.297 18.869 -0.572 RESID 93 (A): H 7.861 7.861 7.697 0.164 RESID 94 (Y): N 118.447 118.447 121.741 -3.294 RESID 94 (Y): HA 4.492 4.492 4.189 0.303 RESID 94 (Y): C 177.393 177.393 177.243 0.150 RESID 94 (Y): CA 59.251 59.251 60.687 -1.436 RESID 94 (Y): CB 38.434 38.434 38.575 -0.141 RESID 94 (Y): H 8.150 8.150 8.105 0.045 RESID 95 (Q): N 119.787 119.787 116.326 3.461 RESID 95 (Q): HA 4.043 4.043 3.998 0.045 RESID 95 (Q): C 176.981 176.981 178.091 -1.110 RESID 95 (Q): CA 57.466 57.466 56.950 0.516 RESID 95 (Q): CB 28.089 28.089 27.560 0.529 RESID 95 (Q): H 8.271 8.271 7.883 0.388 RESID 96 (Q): N 117.878 117.878 119.842 -1.964 RESID 96 (Q): HA 4.345 4.345 4.248 0.097 RESID 96 (Q): C 175.854 175.854 176.093 -0.239 RESID 96 (Q): CA 56.171 56.171 55.678 0.493 RESID 96 (Q): CB 28.475 28.475 27.117 1.358 RESID 96 (Q): H 7.944 7.944 7.968 -0.024 RESID 97 (G): N 106.670 106.670 105.521 1.149 RESID 97 (G): C 174.231 174.231 172.931 1.300 RESID 97 (G): CA 45.486 45.486 44.835 0.651 RESID 97 (G): H 7.949 7.949 7.880 0.069 RESID 98 (A): N 122.898 122.898 121.526 1.372 RESID 98 (A): HA 4.375 4.375 4.526 -0.151 RESID 98 (A): C 175.991 175.991 175.210 0.781 RESID 98 (A): CA 52.168 52.168 49.897 2.272 RESID 98 (A): CB 18.969 18.969 20.545 -1.576 RESID 98 (A): H 7.808 7.808 7.128 0.680 RESID 99 (F): N 123.484 123.484 118.611 4.873 RESID 99 (F): HA 4.350 4.350 4.486 -0.136 RESID 99 (F): CA 59.456 59.456 57.029 2.427 RESID 99 (F): CB 40.440 40.440 41.573 -1.133 RESID 99 (F): H 7.704 7.704 8.098 -0.394 RESID 100 (D): HA 4.504 4.504 3.910 0.594 RESID 100 (D): CA 52.482 52.482 54.063 -1.581 RESID 100 (D): CB 44.200 44.200 40.349 3.851 RESID 101 (Y): N 118.148 118.148 122.084 -3.936 RESID 101 (Y): HA 5.448 5.448 4.472 0.976 RESID 101 (Y): C 173.159 173.159 174.273 -1.114 RESID 101 (Y): CA 55.987 55.987 57.255 -1.268 RESID 101 (Y): CB 41.898 41.898 39.037 2.861 RESID 101 (Y): H 9.546 9.546 7.577 1.969 RESID 102 (L): N 124.100 124.100 119.272 4.828 RESID 102 (L): HA 4.720 4.720 5.086 -0.366 RESID 102 (L): CA 50.499 50.499 51.730 -1.231 RESID 102 (L): CB 45.061 45.061 45.862 -0.801 RESID 102 (L): H 8.901 8.901 8.947 -0.046 RESID 103 (P): HA 4.893 4.893 4.490 0.403 RESID 103 (P): C 175.524 175.524 175.602 -0.078 RESID 103 (P): CA 61.885 61.885 62.356 -0.471 RESID 103 (P): CB 31.807 31.807 32.388 -0.581 RESID 104 (K): N 118.848 118.848 121.396 -2.548 RESID 104 (K): HA 4.513 4.513 4.839 -0.326 RESID 104 (K): CA 53.218 53.218 53.864 -0.646 RESID 104 (K): CB 34.744 34.744 34.265 0.479 RESID 104 (K): H 8.279 8.279 8.377 -0.098 RESID 105 (P): HA 4.299 4.299 4.305 -0.006 RESID 105 (P): C 175.001 175.001 175.407 -0.406 RESID 105 (P): CA 62.394 62.394 62.682 -0.288 RESID 105 (P): CB 34.095 34.095 32.252 1.843 RESID 106 (F): N 116.607 116.607 114.220 2.387 RESID 106 (F): HA 5.170 5.170 4.736 0.434 RESID 106 (F): C 175.221 175.221 174.162 1.059 RESID 106 (F): CA 53.435 53.435 55.856 -2.421 RESID 106 (F): CB 40.400 40.400 40.128 0.272 RESID 106 (F): H 7.457 7.457 7.522 -0.065 RESID 107 (D): N 122.214 122.214 122.476 -0.262 RESID 107 (D): HA 4.832 4.832 5.125 -0.293 RESID 107 (D): C 177.778 177.778 177.076 0.702 RESID 107 (D): CA 53.242 53.242 53.689 -0.447 RESID 107 (D): CB 42.597 42.597 41.550 1.047 RESID 107 (D): H 9.022 9.022 8.727 0.295 RESID 108 (I): N 127.706 127.706 125.092 2.614 RESID 108 (I): HA 3.965 3.965 3.731 0.234 RESID 108 (I): C 176.046 176.046 177.091 -1.045 RESID 108 (I): CA 62.989 62.989 65.014 -2.025 RESID 108 (I): CB 37.754 37.754 38.128 -0.374 RESID 108 (I): H 8.860 8.860 8.935 -0.075 RESID 109 (D): N 120.058 120.058 118.982 1.076 RESID 109 (D): HA 4.388 4.388 4.350 0.038 RESID 109 (D): C 179.786 179.786 179.052 0.734 RESID 109 (D): CA 57.494 57.494 57.815 -0.321 RESID 109 (D): CB 40.054 40.054 40.066 -0.012 RESID 109 (D): H 8.079 8.079 8.605 -0.526 RESID 110 (E): N 121.559 121.559 119.686 1.873 RESID 110 (E): HA 4.068 4.068 4.179 -0.111 RESID 110 (E): C 179.043 179.043 178.490 0.553 RESID 110 (E): CA 58.826 58.826 58.503 0.323 RESID 110 (E): CB 29.343 29.343 29.969 -0.626 RESID 110 (E): H 8.012 8.012 8.020 -0.008 RESID 111 (A): N 122.267 122.267 123.510 -1.243 RESID 111 (A): HA 3.754 3.754 3.921 -0.167 RESID 111 (A): C 178.493 178.493 179.494 -1.001 RESID 111 (A): CA 55.172 55.172 55.129 0.043 RESID 111 (A): CB 18.382 18.382 18.084 0.298 RESID 111 (A): H 7.897 7.897 7.970 -0.073 RESID 112 (V): N 116.527 116.527 117.944 -1.417 RESID 112 (V): HA 3.167 3.167 3.513 -0.346 RESID 112 (V): C 177.201 177.201 177.765 -0.564 RESID 112 (V): CA 67.145 67.145 66.520 0.625 RESID 112 (V): CB 31.552 31.552 31.611 -0.059 RESID 112 (V): H 8.018 8.018 8.337 -0.319 RESID 113 (A): N 119.895 119.895 121.219 -1.324 RESID 113 (A): HA 4.138 4.138 4.220 -0.082 RESID 113 (A): CA 54.832 54.832 54.432 0.400 RESID 113 (A): CB 17.872 17.872 18.566 -0.694 RESID 113 (A): H 7.673 7.673 7.315 0.358 RESID 114 (L): N 120.650 120.650 120.894 -0.244 RESID 114 (L): HA 4.083 4.083 4.111 -0.028 RESID 114 (L): C 178.466 178.466 178.339 0.127 RESID 114 (L): CA 58.020 58.020 57.665 0.355 RESID 114 (L): CB 41.833 41.833 42.050 -0.217 RESID 114 (L): H 7.840 7.840 7.704 0.136 RESID 115 (V): N 119.480 119.480 118.405 1.075 RESID 115 (V): HA 3.212 3.212 3.444 -0.232 RESID 115 (V): C 177.448 177.448 177.128 0.320 RESID 115 (V): CA 67.201 67.201 66.081 1.120 RESID 115 (V): CB 30.672 30.672 31.534 -0.862 RESID 115 (V): H 7.824 7.824 8.128 -0.304 RESID 116 (E): N 117.473 117.473 118.462 -0.989 RESID 116 (E): HA 3.789 3.789 3.908 -0.119 RESID 116 (E): C 179.566 179.566 178.604 0.962 RESID 116 (E): CA 59.930 59.930 59.969 -0.039 RESID 116 (E): CB 29.096 29.096 29.164 -0.068 RESID 116 (E): H 8.465 8.465 7.787 0.678 RESID 117 (R): N 120.128 120.128 119.313 0.815 RESID 117 (R): HA 4.064 4.064 4.072 -0.008 RESID 117 (R): C 178.438 178.438 178.085 0.353 RESID 117 (R): CA 59.278 59.278 58.972 0.306 RESID 117 (R): CB 30.277 30.277 29.972 0.305 RESID 117 (R): H 8.012 8.012 7.538 0.474 RESID 118 (A): N 122.270 122.270 120.959 1.311 RESID 118 (A): HA 3.456 3.456 3.876 -0.420 RESID 118 (A): C 178.741 178.741 178.710 0.031 RESID 118 (A): CA 54.578 54.578 54.045 0.532 RESID 118 (A): CB 18.158 18.158 18.511 -0.353 RESID 118 (A): H 7.958 7.958 7.336 0.622 RESID 119 (I): N 115.269 115.269 118.580 -3.311 RESID 119 (I): HA 3.728 3.728 3.818 -0.090 RESID 119 (I): C 177.366 177.366 178.349 -0.983 RESID 119 (I): CA 63.669 63.669 64.880 -1.211 RESID 119 (I): CB 37.798 37.798 38.291 -0.493 RESID 119 (I): H 7.753 7.753 7.725 0.028 RESID 120 (S): N 115.135 115.135 114.916 0.219 RESID 120 (S): HA 4.275 4.275 4.066 0.209 RESID 120 (S): C 175.084 175.084 175.279 -0.195 RESID 120 (S): CA 59.816 59.816 61.332 -1.516 RESID 120 (S): CB 63.380 63.380 62.961 0.419 RESID 120 (S): H 7.816 7.816 8.419 -0.603 RESID 121 (H): N 119.908 119.908 120.461 -0.553 RESID 121 (H): HA 4.422 4.422 4.199 0.223 RESID 121 (H): C 175.029 175.029 177.420 -2.391 RESID 121 (H): CA 57.236 57.236 59.255 -2.019 RESID 121 (H): CB 29.428 29.428 29.777 -0.349 RESID 121 (H): H 7.910 7.910 7.618 0.292 RESID 122 (Y): N 118.880 118.880 118.789 0.091 RESID 122 (Y): HA 4.426 4.426 4.332 0.094 RESID 122 (Y): C 175.276 175.276 178.139 -2.863 RESID 122 (Y): CA 58.449 58.449 61.459 -3.010 RESID 122 (Y): CB 38.604 38.604 38.471 0.133 RESID 122 (Y): H 7.766 7.766 8.049 -0.283 RESID 123 (Q): N 121.479 121.479 116.869 4.610 RESID 123 (Q): HA 4.270 4.270 4.391 -0.121 RESID 123 (Q): C 174.534 174.534 175.806 -1.272 RESID 123 (Q): CA 55.512 55.512 55.028 0.484 RESID 123 (Q): CB 29.768 29.768 27.002 2.766 RESID 123 (Q): H 7.878 7.878 8.357 -0.479 N HA C CA CB H RESID 3 (R): 4.084 0.271 -0.380 -0.725 1.189 0.291 RESID 4 (G): 0.638 ----- -2.279 0.893 ----- 0.245 RESID 5 (I): -2.367 0.700 0.569 -1.275 0.235 1.264 RESID 6 (V): 1.618 -0.171 -1.027 -1.335 1.009 1.152 RESID 7 (W): -0.650 1.225 -0.342 -1.417 1.556 0.359 RESID 8 (V): 2.202 0.609 -0.028 -0.539 0.133 -0.659 RESID 9 (V): 2.768 0.352 -0.370 -0.558 -1.773 0.547 RESID 10 (D): -2.466 -0.449 0.555 1.086 1.290 -0.233 RESID 11 (D): 9.682 -0.231 0.998 1.657 -0.212 0.521 RESID 12 (D): 4.114 -0.217 0.939 -0.020 -2.771 1.862 RESID 13 (S): 5.347 -0.479 0.118 -0.632 -0.638 0.025 RESID 14 (S): 2.509 0.016 0.104 0.744 -0.277 -0.285 RESID 15 (I): 2.659 -0.081 0.537 -1.675 -1.349 -0.832 RESID 16 (R): -3.257 -0.533 -1.014 2.752 0.713 0.028 RESID 17 (W): -6.602 0.073 ----- -0.755 -0.275 -0.649 RESID 18 (V): 0.469 0.877 1.418 -0.254 0.562 0.507 RESID 19 (L): 2.790 -0.047 -1.142 0.926 0.283 0.452 RESID 20 (E): 0.050 -0.081 0.109 1.281 -0.791 0.369 RESID 21 (R): -2.499 -0.012 1.372 -0.374 0.611 -0.630 RESID 22 (A): 0.255 0.043 0.722 0.097 1.094 0.479 RESID 23 (L): -0.168 -0.266 0.158 2.001 -2.209 1.260 RESID 24 (A): 0.223 0.575 4.555 0.318 -0.907 0.041 RESID 25 (G): 1.455 ----- -0.053 1.395 ----- -0.068 RESID 26 (A): -0.911 -0.072 -1.016 0.260 -1.011 0.021 RESID 27 (G): -0.579 ----- 0.827 0.753 ----- -0.776 RESID 28 (L): 2.716 -0.166 -0.504 0.521 -2.390 0.588 RESID 29 (T): 0.932 -0.001 -0.978 -1.067 -0.267 -0.001 RESID 30 (C): 7.392 0.473 -0.274 -0.209 0.307 0.427 RESID 31 (T): 3.290 0.080 -1.194 -0.168 1.375 0.289 RESID 32 (T): -1.648 0.112 -0.998 -0.769 0.830 0.092 RESID 33 (F): -6.712 -0.200 -1.722 0.566 1.246 -0.046 RESID 34 (E): 1.442 -0.380 -0.241 0.307 0.088 0.270 RESID 35 (N): -8.494 -0.197 -1.195 -0.069 1.175 -0.495 RESID 36 (G): -5.856 ----- -0.869 -0.290 ----- -0.139 RESID 37 (N): 2.158 -0.091 1.350 0.561 -0.897 -0.316 RESID 38 (E): 2.053 -0.174 1.660 1.277 1.028 -0.157 RESID 39 (V): -0.403 -0.492 -1.318 1.551 -0.189 -0.868 RESID 40 (L): -1.768 -0.077 1.406 -0.333 -0.210 -0.464 RESID 41 (A): 0.112 -0.006 0.934 0.213 -0.046 -0.457 RESID 42 (A): 0.071 0.095 -0.103 0.513 1.267 0.385 RESID 43 (L): 0.728 1.177 -1.425 -1.989 1.515 0.271 RESID 44 (A): 1.115 0.046 0.101 0.473 0.013 -0.381 RESID 45 (S): -6.219 0.356 -2.766 -2.233 1.635 -0.362 RESID 46 (K): 6.128 -0.041 -2.781 -0.707 2.125 0.172 RESID 47 (T): -1.369 0.352 ----- -4.258 3.065 -0.130 RESID 48 (P): ----- -0.121 -2.867 -1.284 -1.444 ----- RESID 49 (D): -2.295 -0.403 0.145 1.494 -0.759 0.535 RESID 50 (V): -4.509 -0.313 -1.465 -0.901 0.752 0.032 RESID 51 (L): 0.723 0.008 -1.970 0.341 0.118 0.084 RESID 52 (L): 6.262 0.333 -1.062 0.650 3.063 0.950 RESID 53 (S): -3.154 1.368 1.405 -4.308 2.340 0.620 RESID 54 (D): 1.401 0.086 1.112 1.769 -0.962 -0.132 RESID 55 (I): -4.408 0.202 0.685 -0.442 1.877 0.310 RESID 56 (R): 1.454 0.048 1.291 -0.598 0.378 0.264 RESID 57 (M): 5.167 -0.187 ----- 0.047 0.461 0.251 RESID 58 (P): ----- -0.097 -0.227 0.409 -0.503 ----- RESID 59 (G): 3.096 ----- -1.388 -0.290 ----- 0.265 RESID 60 (M): -1.268 0.189 -1.083 -1.220 1.110 -0.233 RESID 61 (D): 4.653 -0.155 -0.225 -0.143 -0.836 -0.041 RESID 62 (G): 1.477 ----- -0.632 0.286 ----- 0.245 RESID 63 (L): 1.873 -0.336 0.097 1.408 0.783 0.233 RESID 64 (A): -0.484 -0.041 1.280 -0.515 0.318 -0.421 RESID 65 (L): 4.887 -0.302 -0.296 1.290 -0.817 0.294 RESID 66 (L): -2.166 -0.282 -0.114 1.282 0.129 0.366 RESID 67 (K): 1.210 -0.057 0.419 1.111 0.328 -0.555 RESID 68 (Q): 1.213 -0.240 1.563 1.205 0.404 0.231 RESID 69 (I): -0.760 -0.415 -0.743 1.278 0.068 0.514 RESID 70 (K): 0.220 -0.244 0.337 -0.861 -0.715 0.497 RESID 71 (Q): -0.991 -0.257 -0.349 0.569 -0.586 0.200 RESID 72 (R): -1.542 -0.117 0.060 0.094 -0.206 -0.946 RESID 73 (H): -0.056 0.082 ----- 0.119 0.181 0.428 RESID 74 (P): ----- -0.006 0.828 0.206 -0.144 ----- RESID 75 (M): 1.058 0.124 0.480 -1.861 -0.412 0.840 RESID 76 (L): 1.685 -0.715 ----- 2.183 -0.681 0.245 RESID 77 (P): ----- 0.045 -0.154 0.215 -0.567 ----- RESID 78 (V): 3.787 0.262 0.230 -0.833 -2.070 0.085 RESID 79 (I): 6.957 -0.325 -0.311 -0.664 -2.285 0.520 RESID 80 (I): 0.283 0.481 -0.115 -1.963 -1.145 -0.967 RESID 81 (M): 2.018 0.069 -0.856 -1.295 -0.419 0.158 RESID 82 (T): -4.833 0.488 -0.747 -3.191 0.156 -0.764 RESID 83 (A): 5.505 0.778 ----- -0.417 1.495 1.140 RESID 84 (H): ----- 0.064 ----- 3.382 1.662 ----- RESID 85 (S): -4.816 0.095 0.833 -0.797 -0.048 -0.461 RESID 86 (D): -3.640 0.556 -1.030 -1.371 1.293 -0.657 RESID 87 (L): 0.419 0.149 -0.012 -0.268 0.502 -0.115 RESID 88 (D): -0.086 0.070 0.711 -0.591 -0.669 -0.280 RESID 89 (A): 1.903 -0.161 0.011 -0.314 -0.392 0.595 RESID 90 (A): 0.583 -0.330 -0.973 0.084 0.197 0.474 RESID 91 (V): -1.274 -0.378 0.103 -0.758 0.078 -0.423 RESID 92 (S): 1.696 -0.188 0.880 0.853 -0.558 -0.194 RESID 93 (A): -0.737 -0.342 -0.539 0.514 -0.572 0.164 RESID 94 (Y): -3.294 0.303 0.150 -1.436 -0.141 0.045 RESID 95 (Q): 3.461 0.045 -1.110 0.516 0.529 0.388 RESID 96 (Q): -1.964 0.097 -0.239 0.493 1.358 -0.024 RESID 97 (G): 1.149 ----- 1.300 0.651 ----- 0.069 RESID 98 (A): 1.372 -0.151 0.781 2.272 -1.576 0.680 RESID 99 (F): 4.873 -0.136 ----- 2.427 -1.133 -0.394 RESID 100 (D): ----- 0.594 ----- -1.581 3.851 ----- RESID 101 (Y): -3.936 0.976 -1.114 -1.268 2.861 1.969 RESID 102 (L): 4.828 -0.366 ----- -1.231 -0.801 -0.046 RESID 103 (P): ----- 0.403 -0.078 -0.471 -0.581 ----- RESID 104 (K): -2.548 -0.326 ----- -0.646 0.479 -0.098 RESID 105 (P): ----- -0.006 -0.406 -0.288 1.843 ----- RESID 106 (F): 2.387 0.434 1.059 -2.421 0.272 -0.065 RESID 107 (D): -0.262 -0.293 0.702 -0.447 1.047 0.295 RESID 108 (I): 2.614 0.234 -1.045 -2.025 -0.374 -0.075 RESID 109 (D): 1.076 0.038 0.734 -0.321 -0.012 -0.526 RESID 110 (E): 1.873 -0.111 0.553 0.323 -0.626 -0.008 RESID 111 (A): -1.243 -0.167 -1.001 0.043 0.298 -0.073 RESID 112 (V): -1.417 -0.346 -0.564 0.625 -0.059 -0.319 RESID 113 (A): -1.324 -0.082 ----- 0.400 -0.694 0.358 RESID 114 (L): -0.244 -0.028 0.127 0.355 -0.217 0.136 RESID 115 (V): 1.075 -0.232 0.320 1.120 -0.862 -0.304 RESID 116 (E): -0.989 -0.119 0.962 -0.039 -0.068 0.678 RESID 117 (R): 0.815 -0.008 0.353 0.306 0.305 0.474 RESID 118 (A): 1.311 -0.420 0.031 0.532 -0.353 0.622 RESID 119 (I): -3.311 -0.090 -0.983 -1.211 -0.493 0.028 RESID 120 (S): 0.219 0.209 -0.195 -1.516 0.419 -0.603 RESID 121 (H): -0.553 0.223 -2.391 -2.019 -0.349 0.292 RESID 122 (Y): 0.091 0.094 -2.863 -3.010 0.133 -0.283 RESID 123 (Q): 4.610 -0.121 -1.272 0.484 2.766 -0.479 DATA CS_STAT_INFO N RMS: 3.147 ppm Count: 113 Average Difference: -0.444 +/- 3.130 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 129 Average Difference: -0.041 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 109 Average Difference: 0.151 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 122 Average Difference: 0.132 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 115 Average Difference: -0.172 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 113 Average Difference: -0.098 +/- 0.528 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.862 -0.429 RESID 2 (Q): CA 55.564 55.564 55.780 -0.216 RESID 2 (Q): CB 29.600 29.600 30.504 -0.904 RESID 3 (R): N 121.252 121.252 122.823 -1.571 RESID 3 (R): HA 4.365 4.365 4.382 -0.017 RESID 3 (R): C 175.634 175.634 175.121 0.513 RESID 3 (R): CA 55.991 55.991 56.265 -0.274 RESID 3 (R): CB 31.297 31.297 30.682 0.615 RESID 3 (R): H 8.429 8.429 8.786 -0.357 RESID 4 (G): N 107.663 107.663 110.136 -2.473 RESID 4 (G): C 171.041 171.041 173.738 -2.697 RESID 4 (G): CA 45.316 45.316 44.486 0.830 RESID 4 (G): H 7.963 7.963 8.011 -0.048 RESID 5 (I): N 122.603 122.603 125.013 -2.410 RESID 5 (I): HA 4.699 4.699 4.037 0.662 RESID 5 (I): C 175.359 175.359 175.000 0.359 RESID 5 (I): CA 60.610 60.610 61.727 -1.117 RESID 5 (I): CB 39.576 39.576 39.194 0.382 RESID 5 (I): H 9.610 9.610 8.328 1.282 RESID 6 (V): N 127.905 127.905 124.912 2.993 RESID 6 (V): HA 4.812 4.812 5.012 -0.200 RESID 6 (V): C 174.204 174.204 175.435 -1.231 RESID 6 (V): CA 59.559 59.559 59.608 -0.049 RESID 6 (V): CB 34.526 34.526 33.026 1.500 RESID 6 (V): H 9.090 9.090 7.894 1.196 RESID 7 (W): N 127.467 127.467 127.890 -0.423 RESID 7 (W): HA 6.454 6.454 5.094 1.360 RESID 7 (W): C 175.056 175.056 175.165 -0.109 RESID 7 (W): CA 52.878 52.878 54.746 -1.868 RESID 7 (W): CB 33.134 33.134 31.383 1.751 RESID 7 (W): H 8.497 8.497 8.098 0.399 RESID 8 (V): N 122.068 122.068 119.466 2.602 RESID 8 (V): HA 5.086 5.086 4.374 0.712 RESID 8 (V): C 173.874 173.874 173.987 -0.113 RESID 8 (V): CA 60.486 60.486 61.417 -0.931 RESID 8 (V): CB 35.715 35.715 34.268 1.447 RESID 8 (V): H 8.583 8.583 8.975 -0.392 RESID 9 (V): N 127.733 127.733 122.884 4.849 RESID 9 (V): HA 4.961 4.961 4.308 0.653 RESID 9 (V): C 173.131 173.131 173.142 -0.011 RESID 9 (V): CA 59.675 59.675 61.893 -2.218 RESID 9 (V): CB 32.911 32.911 34.892 -1.981 RESID 9 (V): H 9.107 9.107 8.542 0.565 RESID 10 (D): N 124.306 124.306 126.023 -1.717 RESID 10 (D): HA 4.569 4.569 5.040 -0.471 RESID 10 (D): C 175.029 175.029 175.308 -0.279 RESID 10 (D): CA 54.747 54.747 55.384 -0.637 RESID 10 (D): CB 44.109 44.109 42.056 2.053 RESID 10 (D): H 7.775 7.775 8.282 -0.507 RESID 11 (D): N 126.714 126.714 115.710 11.004 RESID 11 (D): HA 4.535 4.535 4.805 -0.270 RESID 11 (D): C 175.689 175.689 174.806 0.883 RESID 11 (D): CA 55.718 55.718 54.697 1.020 RESID 11 (D): CB 42.074 42.074 42.990 -0.916 RESID 11 (D): H 9.033 9.033 8.262 0.771 RESID 12 (D): N 121.877 121.877 120.382 1.495 RESID 12 (D): HA 4.646 4.646 4.942 -0.296 RESID 12 (D): C 177.036 177.036 177.295 -0.259 RESID 12 (D): CA 53.303 53.303 54.014 -0.711 RESID 12 (D): CB 41.164 41.164 42.428 -1.264 RESID 12 (D): H 9.570 9.570 8.203 1.367 RESID 13 (S): N 123.799 123.799 118.091 5.708 RESID 13 (S): HA 3.761 3.761 4.369 -0.608 RESID 13 (S): C 176.156 176.156 176.074 0.082 RESID 13 (S): CA 61.186 61.186 61.934 -0.748 RESID 13 (S): CB 62.749 62.749 63.244 -0.495 RESID 13 (S): H 8.850 8.850 8.716 0.134 RESID 14 (S): N 119.123 119.123 116.728 2.395 RESID 14 (S): HA 4.361 4.361 4.404 -0.043 RESID 14 (S): C 176.404 176.404 176.830 -0.426 RESID 14 (S): CA 61.730 61.730 61.199 0.531 RESID 14 (S): CB 62.548 62.548 62.689 -0.141 RESID 14 (S): H 8.531 8.531 8.499 0.032 RESID 15 (I): N 123.637 123.637 122.679 0.958 RESID 15 (I): HA 3.945 3.945 3.998 -0.053 RESID 15 (I): C 177.861 177.861 177.969 -0.108 RESID 15 (I): CA 61.200 61.200 62.828 -1.628 RESID 15 (I): CB 35.886 35.886 37.191 -1.305 RESID 15 (I): H 7.206 7.206 7.797 -0.591 RESID 16 (R): N 116.694 116.694 119.235 -2.541 RESID 16 (R): HA 3.723 3.723 4.038 -0.315 RESID 16 (R): C 177.448 177.448 178.661 -1.213 RESID 16 (R): CA 61.573 61.573 59.629 1.944 RESID 16 (R): CB 30.447 30.447 30.220 0.227 RESID 16 (R): H 7.562 7.562 7.737 -0.175 RESID 17 (W): N 116.848 116.848 122.166 -5.318 RESID 17 (W): HA 4.471 4.471 4.290 0.180 RESID 17 (W): CA 60.440 60.440 61.933 -1.493 RESID 17 (W): CB 29.292 29.292 29.043 0.249 RESID 17 (W): H 8.005 8.005 8.865 -0.860 RESID 18 (V): N 116.964 116.964 118.896 -1.932 RESID 18 (V): HA 3.675 3.675 2.563 1.112 RESID 18 (V): C 179.181 179.181 177.547 1.634 RESID 18 (V): CA 65.708 65.708 65.784 -0.076 RESID 18 (V): CB 31.637 31.637 31.572 0.065 RESID 18 (V): H 8.110 8.110 7.621 0.489 RESID 19 (L): N 120.186 120.186 117.424 2.762 RESID 19 (L): HA 4.075 4.075 4.104 -0.029 RESID 19 (L): C 177.778 177.778 178.715 -0.937 RESID 19 (L): CA 57.822 57.822 57.344 0.477 RESID 19 (L): CB 41.781 41.781 41.525 0.256 RESID 19 (L): H 8.073 8.073 7.553 0.520 RESID 20 (E): N 120.193 120.193 120.037 0.156 RESID 20 (E): HA 3.941 3.941 4.200 -0.259 RESID 20 (E): C 178.603 178.603 178.828 -0.225 RESID 20 (E): CA 60.610 60.610 58.913 1.698 RESID 20 (E): CB 29.088 29.088 29.819 -0.731 RESID 20 (E): H 8.387 8.387 8.074 0.313 RESID 21 (R): N 116.076 116.076 119.057 -2.981 RESID 21 (R): HA 3.893 3.893 3.963 -0.070 RESID 21 (R): C 179.676 179.676 178.481 1.195 RESID 21 (R): CA 58.449 58.449 58.525 -0.076 RESID 21 (R): CB 29.853 29.853 29.267 0.586 RESID 21 (R): H 7.602 7.602 8.094 -0.492 RESID 22 (A): N 122.405 122.405 122.297 0.108 RESID 22 (A): HA 4.097 4.097 4.053 0.044 RESID 22 (A): C 180.501 180.501 179.636 0.865 RESID 22 (A): CA 54.578 54.578 54.581 -0.003 RESID 22 (A): CB 19.232 19.232 18.129 1.103 RESID 22 (A): H 7.992 7.992 7.887 0.105 RESID 23 (L): N 118.026 118.026 118.063 -0.037 RESID 23 (L): HA 4.001 4.001 4.210 -0.209 RESID 23 (L): C 178.878 178.878 179.199 -0.321 RESID 23 (L): CA 57.721 57.721 55.983 1.738 RESID 23 (L): CB 39.655 39.655 41.853 -2.198 RESID 23 (L): H 8.825 8.825 7.613 1.212 RESID 24 (A): N 122.159 122.159 122.337 -0.178 RESID 24 (A): HA 4.633 4.633 4.069 0.564 RESID 24 (A): C 183.141 183.141 178.698 4.443 RESID 24 (A): CA 54.747 54.747 54.454 0.293 RESID 24 (A): CB 17.702 17.702 18.402 -0.700 RESID 24 (A): H 8.125 8.125 7.799 0.326 RESID 25 (G): N 106.891 106.891 105.470 1.421 RESID 25 (G): C 174.286 174.286 174.236 0.050 RESID 25 (G): CA 46.421 46.421 45.051 1.370 RESID 25 (G): H 7.870 7.870 7.844 0.026 RESID 26 (A): N 121.819 121.819 123.146 -1.327 RESID 26 (A): HA 4.499 4.499 4.585 -0.086 RESID 26 (A): C 176.953 176.953 177.851 -0.898 RESID 26 (A): CA 51.519 51.519 50.739 0.780 RESID 26 (A): CB 18.722 18.722 20.118 -1.396 RESID 26 (A): H 7.285 7.285 7.386 -0.101 RESID 27 (G): N 106.197 106.197 107.717 -1.520 RESID 27 (G): C 173.956 173.956 172.742 1.214 RESID 27 (G): CA 45.316 45.316 44.805 0.511 RESID 27 (G): H 7.824 7.824 8.679 -0.855 RESID 28 (L): N 120.291 120.291 119.730 0.561 RESID 28 (L): HA 4.575 4.575 4.752 -0.177 RESID 28 (L): C 175.881 175.881 176.238 -0.357 RESID 28 (L): CA 53.643 53.643 53.199 0.444 RESID 28 (L): CB 42.485 42.485 45.224 -2.739 RESID 28 (L): H 7.678 7.678 7.238 0.440 RESID 29 (T): N 118.040 118.040 116.853 1.187 RESID 29 (T): HA 4.335 4.335 4.352 -0.017 RESID 29 (T): C 173.186 173.186 173.665 -0.479 RESID 29 (T): CA 62.479 62.479 63.167 -0.688 RESID 29 (T): CB 69.465 69.465 69.615 -0.150 RESID 29 (T): H 8.527 8.527 8.426 0.101 RESID 30 (C): N 128.387 128.387 121.954 6.433 RESID 30 (C): HA 5.943 5.943 5.460 0.483 RESID 30 (C): C 173.846 173.846 174.242 -0.396 RESID 30 (C): CA 56.362 56.362 58.199 -1.837 RESID 30 (C): CB 29.480 29.480 30.535 -1.055 RESID 30 (C): H 8.968 8.968 8.658 0.310 RESID 31 (T): N 126.481 126.481 123.915 2.566 RESID 31 (T): HA 4.433 4.433 4.446 -0.012 RESID 31 (T): C 172.609 172.609 173.080 -0.471 RESID 31 (T): CA 61.951 61.951 61.386 0.564 RESID 31 (T): CB 70.567 70.567 69.722 0.845 RESID 31 (T): H 8.614 8.614 8.451 0.163 RESID 32 (T): N 116.418 116.418 118.549 -2.131 RESID 32 (T): HA 5.330 5.330 5.224 0.106 RESID 32 (T): C 172.306 172.306 173.471 -1.165 RESID 32 (T): CA 59.173 59.173 60.149 -0.976 RESID 32 (T): CB 70.917 70.917 70.013 0.904 RESID 32 (T): H 8.299 8.299 8.382 -0.083 RESID 33 (F): N 118.067 118.067 126.779 -8.712 RESID 33 (F): HA 4.643 4.643 4.479 0.164 RESID 33 (F): C 174.341 174.341 175.713 -1.372 RESID 33 (F): CA 56.532 56.532 58.727 -2.195 RESID 33 (F): CB 43.309 43.309 39.834 3.475 RESID 33 (F): H 8.890 8.890 8.219 0.671 RESID 34 (E): N 118.499 118.499 110.269 8.230 RESID 34 (E): HA 4.354 4.354 4.285 0.069 RESID 34 (E): C 175.414 175.414 174.580 0.834 RESID 34 (E): CA 56.692 56.692 56.851 -0.159 RESID 34 (E): CB 31.467 31.467 30.325 1.142 RESID 34 (E): H 9.023 9.023 8.492 0.531 RESID 35 (N): N 109.907 109.907 116.907 -7.000 RESID 35 (N): HA 4.781 4.781 5.029 -0.248 RESID 35 (N): C 175.139 175.139 176.657 -1.518 RESID 35 (N): CA 52.146 52.146 52.152 -0.006 RESID 35 (N): CB 41.323 41.323 41.469 -0.146 RESID 35 (N): H 7.401 7.401 7.858 -0.457 RESID 36 (G): N 106.739 106.739 109.640 -2.901 RESID 36 (G): C 174.616 174.616 175.148 -0.532 RESID 36 (G): CA 47.016 47.016 46.979 0.037 RESID 36 (G): H 8.877 8.877 8.998 -0.121 RESID 37 (N): N 120.462 120.462 118.848 1.614 RESID 37 (N): HA 4.362 4.362 4.496 -0.134 RESID 37 (N): C 178.686 178.686 177.030 1.656 RESID 37 (N): CA 56.532 56.532 56.005 0.527 RESID 37 (N): CB 37.584 37.584 38.586 -1.002 RESID 37 (N): H 8.366 8.366 7.934 0.432 RESID 38 (E): N 119.360 119.360 117.658 1.702 RESID 38 (E): HA 4.070 4.070 4.230 -0.160 RESID 38 (E): C 179.263 179.263 177.311 1.952 RESID 38 (E): CA 58.632 58.632 57.089 1.543 RESID 38 (E): CB 30.532 30.532 29.448 1.084 RESID 38 (E): H 7.990 7.990 7.603 0.387 RESID 39 (V): N 119.259 119.259 119.156 0.103 RESID 39 (V): HA 2.768 2.768 3.232 -0.464 RESID 39 (V): C 176.431 176.431 177.434 -1.003 RESID 39 (V): CA 64.943 64.943 65.177 -0.233 RESID 39 (V): CB 31.075 31.075 32.136 -1.061 RESID 39 (V): H 6.883 6.883 7.678 -0.795 RESID 40 (L): N 119.627 119.627 121.521 -1.894 RESID 40 (L): HA 3.927 3.927 3.999 -0.072 RESID 40 (L): C 179.538 179.538 178.063 1.475 RESID 40 (L): CA 57.940 57.940 58.136 -0.196 RESID 40 (L): CB 41.068 41.068 41.413 -0.345 RESID 40 (L): H 7.692 7.692 7.910 -0.218 RESID 41 (A): N 120.051 120.051 119.897 0.154 RESID 41 (A): HA 4.140 4.140 4.163 -0.023 RESID 41 (A): C 180.528 180.528 178.427 2.101 RESID 41 (A): CA 54.650 54.650 54.238 0.412 RESID 41 (A): CB 17.866 17.866 18.065 -0.199 RESID 41 (A): H 7.553 7.553 7.756 -0.203 RESID 42 (A): N 122.731 122.731 121.125 1.606 RESID 42 (A): HA 4.199 4.199 4.183 0.016 RESID 42 (A): C 180.198 180.198 180.268 -0.070 RESID 42 (A): CA 55.032 55.032 54.365 0.667 RESID 42 (A): CB 19.399 19.399 18.366 1.033 RESID 42 (A): H 7.604 7.604 7.102 0.502 RESID 43 (L): N 119.131 119.131 119.315 -0.184 RESID 43 (L): HA 5.206 5.206 3.968 1.238 RESID 43 (L): C 177.421 177.421 179.095 -1.674 RESID 43 (L): CA 55.545 55.545 57.460 -1.915 RESID 43 (L): CB 42.604 42.604 41.188 1.416 RESID 43 (L): H 8.288 8.288 8.276 0.012 RESID 44 (A): N 119.065 119.065 117.761 1.304 RESID 44 (A): HA 4.229 4.229 4.159 0.070 RESID 44 (A): C 178.686 178.686 178.407 0.279 RESID 44 (A): CA 54.238 54.238 53.801 0.437 RESID 44 (A): CB 18.516 18.516 18.292 0.224 RESID 44 (A): H 7.302 7.302 7.902 -0.600 RESID 45 (S): N 108.656 108.656 114.935 -6.279 RESID 45 (S): HA 4.742 4.742 4.400 0.342 RESID 45 (S): C 173.296 173.296 175.925 -2.629 RESID 45 (S): CA 58.656 58.656 60.971 -2.315 RESID 45 (S): CB 65.407 65.407 63.896 1.511 RESID 45 (S): H 7.728 7.728 8.066 -0.338 RESID 46 (K): N 123.016 123.016 116.480 6.536 RESID 46 (K): HA 4.586 4.586 4.634 -0.048 RESID 46 (K): C 172.719 172.719 175.720 -3.001 RESID 46 (K): CA 55.512 55.512 56.233 -0.721 RESID 46 (K): CB 36.225 36.225 34.089 2.136 RESID 46 (K): H 8.101 8.101 8.092 0.009 RESID 47 (T): N 111.780 111.780 113.882 -2.102 RESID 47 (T): HA 4.282 4.282 3.861 0.421 RESID 47 (T): CA 57.806 57.806 62.351 -4.545 RESID 47 (T): CB 70.594 70.594 67.868 2.725 RESID 47 (T): H 7.677 7.677 7.867 -0.190 RESID 48 (P): HA 3.905 3.905 3.916 -0.011 RESID 48 (P): C 172.966 172.966 175.422 -2.456 RESID 48 (P): CA 60.865 60.865 62.359 -1.494 RESID 48 (P): CB 30.277 30.277 31.568 -1.291 RESID 49 (D): N 115.035 115.035 118.554 -3.519 RESID 49 (D): HA 4.444 4.444 4.584 -0.140 RESID 49 (D): C 175.634 175.634 175.496 0.138 RESID 49 (D): CA 56.447 56.447 55.573 0.874 RESID 49 (D): CB 42.512 42.512 42.227 0.285 RESID 49 (D): H 8.502 8.502 8.090 0.412 RESID 50 (V): N 112.082 112.082 114.759 -2.677 RESID 50 (V): HA 4.280 4.280 4.614 -0.334 RESID 50 (V): C 171.454 171.454 172.895 -1.441 RESID 50 (V): CA 60.562 60.562 61.690 -1.128 RESID 50 (V): CB 34.636 34.636 34.854 -0.218 RESID 50 (V): H 7.173 7.173 7.022 0.151 RESID 51 (L): N 128.247 128.247 124.678 3.569 RESID 51 (L): HA 5.319 5.319 5.202 0.117 RESID 51 (L): C 173.104 173.104 175.072 -1.968 RESID 51 (L): CA 53.218 53.218 53.119 0.099 RESID 51 (L): CB 46.506 46.506 46.866 -0.360 RESID 51 (L): H 8.059 8.059 7.951 0.108 RESID 52 (L): N 128.407 128.407 120.274 8.133 RESID 52 (L): HA 5.501 5.501 4.926 0.575 RESID 52 (L): C 175.414 175.414 176.239 -0.825 RESID 52 (L): CA 54.323 54.323 54.208 0.115 RESID 52 (L): CB 44.521 44.521 41.558 2.963 RESID 52 (L): H 9.242 9.242 7.981 1.261 RESID 53 (S): N 114.946 114.946 118.435 -3.489 RESID 53 (S): HA 5.595 5.595 4.221 1.374 RESID 53 (S): C 174.644 174.644 173.627 1.017 RESID 53 (S): CA 55.954 55.954 59.696 -3.742 RESID 53 (S): CB 66.473 66.473 64.046 2.427 RESID 53 (S): H 8.695 8.695 7.978 0.717 RESID 54 (D): N 128.341 128.341 127.509 0.832 RESID 54 (D): HA 5.325 5.325 5.118 0.207 RESID 54 (D): C 176.816 176.816 175.903 0.913 RESID 54 (D): CA 54.493 54.493 52.798 1.695 RESID 54 (D): CB 42.328 42.328 43.268 -0.940 RESID 54 (D): H 7.886 7.886 7.994 -0.108 RESID 55 (I): N 121.229 121.229 126.299 -5.070 RESID 55 (I): HA 4.185 4.185 4.074 0.111 RESID 55 (I): C 175.084 175.084 174.883 0.201 RESID 55 (I): CA 61.542 61.542 61.971 -0.429 RESID 55 (I): CB 39.029 39.029 36.615 2.414 RESID 55 (I): H 8.722 8.722 8.930 -0.208 RESID 56 (R): N 124.188 124.188 125.262 -1.074 RESID 56 (R): HA 4.505 4.505 4.530 -0.025 RESID 56 (R): C 175.661 175.661 176.216 -0.555 RESID 56 (R): CA 55.441 55.441 56.114 -0.673 RESID 56 (R): CB 30.362 30.362 32.948 -2.586 RESID 56 (R): H 8.499 8.499 8.061 0.438 RESID 57 (M): N 122.581 122.581 120.093 2.488 RESID 57 (M): HA 4.821 4.821 4.438 0.383 RESID 57 (M): CA 53.132 53.132 55.616 -2.484 RESID 57 (M): CB 33.445 33.445 32.201 1.244 RESID 57 (M): H 7.956 7.956 8.093 -0.137 RESID 58 (P): HA 4.393 4.393 4.402 -0.009 RESID 58 (P): C 177.806 177.806 178.361 -0.555 RESID 58 (P): CA 63.499 63.499 64.192 -0.692 RESID 58 (P): CB 31.807 31.807 32.066 -0.259 RESID 59 (G): N 111.082 111.082 107.876 3.206 RESID 59 (G): C 173.626 173.626 174.516 -0.890 RESID 59 (G): CA 45.590 45.590 45.039 0.551 RESID 59 (G): H 8.653 8.653 8.448 0.204 RESID 60 (M): N 120.052 120.052 119.591 0.461 RESID 60 (M): HA 4.525 4.525 4.400 0.125 RESID 60 (M): C 173.956 173.956 175.981 -2.025 RESID 60 (M): CA 55.047 55.047 56.047 -1.000 RESID 60 (M): CB 34.506 34.506 33.782 0.724 RESID 60 (M): H 7.968 7.968 8.063 -0.095 RESID 61 (D): N 121.306 121.306 121.868 -0.562 RESID 61 (D): HA 4.704 4.704 4.633 0.071 RESID 61 (D): C 176.761 176.761 176.664 0.097 RESID 61 (D): CA 53.729 53.729 54.884 -1.155 RESID 61 (D): CB 41.069 41.069 40.921 0.148 RESID 61 (D): H 8.379 8.379 8.705 -0.326 RESID 62 (G): N 110.874 110.874 108.084 2.790 RESID 62 (G): C 175.194 175.194 175.670 -0.476 RESID 62 (G): CA 47.101 47.101 46.691 0.410 RESID 62 (G): H 8.707 8.707 8.305 0.402 RESID 63 (L): N 121.299 121.299 120.531 0.768 RESID 63 (L): HA 4.177 4.177 4.625 -0.448 RESID 63 (L): C 178.356 178.356 178.075 0.281 RESID 63 (L): CA 56.878 56.878 55.557 1.321 RESID 63 (L): CB 41.238 41.238 40.480 0.758 RESID 63 (L): H 8.045 8.045 7.770 0.275 RESID 64 (A): N 122.741 122.741 122.404 0.337 RESID 64 (A): HA 4.062 4.062 4.118 -0.056 RESID 64 (A): C 180.556 180.556 179.218 1.338 RESID 64 (A): CA 54.615 54.615 55.046 -0.431 RESID 64 (A): CB 18.000 18.000 17.698 0.302 RESID 64 (A): H 7.859 7.859 8.279 -0.420 RESID 65 (L): N 120.287 120.287 115.068 5.219 RESID 65 (L): HA 4.062 4.062 4.400 -0.338 RESID 65 (L): C 178.191 178.191 178.388 -0.197 RESID 65 (L): CA 58.019 58.019 56.724 1.296 RESID 65 (L): CB 41.238 41.238 42.205 -0.966 RESID 65 (L): H 8.022 8.022 7.550 0.472 RESID 66 (L): N 118.738 118.738 120.343 -1.605 RESID 66 (L): HA 3.858 3.858 4.179 -0.321 RESID 66 (L): C 178.631 178.631 178.787 -0.156 RESID 66 (L): CA 58.346 58.346 56.718 1.628 RESID 66 (L): CB 41.238 41.238 40.950 0.288 RESID 66 (L): H 8.101 8.101 7.824 0.277 RESID 67 (K): N 117.842 117.842 117.300 0.542 RESID 67 (K): HA 3.982 3.982 4.097 -0.115 RESID 67 (K): C 179.263 179.263 178.731 0.532 RESID 67 (K): CA 59.797 59.797 58.780 1.017 RESID 67 (K): CB 32.207 32.207 31.914 0.293 RESID 67 (K): H 8.010 8.010 8.289 -0.279 RESID 68 (Q): N 118.875 118.875 117.158 1.717 RESID 68 (Q): HA 4.056 4.056 4.317 -0.261 RESID 68 (Q): C 179.071 179.071 177.500 1.571 RESID 68 (Q): CA 59.073 59.073 58.250 0.823 RESID 68 (Q): CB 28.611 28.611 28.583 0.028 RESID 68 (Q): H 7.809 7.809 7.449 0.360 RESID 69 (I): N 120.377 120.377 121.876 -1.499 RESID 69 (I): HA 3.530 3.530 3.994 -0.464 RESID 69 (I): C 177.421 177.421 178.363 -0.942 RESID 69 (I): CA 65.878 65.878 64.778 1.100 RESID 69 (I): CB 37.584 37.584 37.669 -0.085 RESID 69 (I): H 8.481 8.481 7.599 0.882 RESID 70 (K): N 117.873 117.873 119.231 -1.358 RESID 70 (K): HA 3.960 3.960 4.130 -0.170 RESID 70 (K): C 178.053 178.053 177.895 0.158 RESID 70 (K): CA 57.088 57.088 59.157 -2.070 RESID 70 (K): CB 31.212 31.212 32.281 -1.069 RESID 70 (K): H 8.220 8.220 7.744 0.476 RESID 71 (Q): N 116.315 116.315 116.937 -0.622 RESID 71 (Q): HA 3.992 3.992 4.191 -0.199 RESID 71 (Q): C 177.366 177.366 177.796 -0.430 RESID 71 (Q): CA 58.190 58.190 57.978 0.212 RESID 71 (Q): CB 28.665 28.665 28.960 -0.295 RESID 71 (Q): H 7.601 7.601 7.376 0.225 RESID 72 (R): N 116.530 116.530 117.699 -1.169 RESID 72 (R): HA 4.030 4.030 4.034 -0.004 RESID 72 (R): C 175.826 175.826 176.087 -0.261 RESID 72 (R): CA 57.222 57.222 57.477 -0.255 RESID 72 (R): CB 31.802 31.802 31.496 0.306 RESID 72 (R): H 7.301 7.301 8.132 -0.831 RESID 73 (H): N 116.755 116.755 116.362 0.393 RESID 73 (H): HA 4.960 4.960 4.882 0.078 RESID 73 (H): CA 53.218 53.218 52.874 0.343 RESID 73 (H): CB 30.562 30.562 30.133 0.429 RESID 73 (H): H 8.331 8.331 7.844 0.487 RESID 74 (P): HA 4.499 4.499 4.472 0.027 RESID 74 (P): C 178.466 178.466 177.503 0.963 RESID 74 (P): CA 65.113 65.113 64.915 0.198 RESID 74 (P): CB 32.095 32.095 31.929 0.166 RESID 75 (M): N 114.814 114.814 112.381 2.433 RESID 75 (M): HA 4.567 4.567 4.496 0.071 RESID 75 (M): C 176.046 176.046 175.633 0.413 RESID 75 (M): CA 54.266 54.266 55.845 -1.579 RESID 75 (M): CB 31.288 31.288 31.672 -0.384 RESID 75 (M): H 8.623 8.623 7.782 0.841 RESID 76 (L): N 125.533 125.533 123.306 2.227 RESID 76 (L): HA 4.305 4.305 4.696 -0.391 RESID 76 (L): CA 53.112 53.112 51.613 1.499 RESID 76 (L): CB 43.685 43.685 43.344 0.341 RESID 76 (L): H 7.337 7.337 7.140 0.197 RESID 77 (P): HA 4.446 4.446 4.557 -0.111 RESID 77 (P): C 174.974 174.974 175.209 -0.235 RESID 77 (P): CA 62.827 62.827 62.425 0.402 RESID 77 (P): CB 31.722 31.722 32.293 -0.571 RESID 78 (V): N 123.779 123.779 119.956 3.823 RESID 78 (V): HA 5.024 5.024 4.539 0.485 RESID 78 (V): C 175.441 175.441 174.963 0.478 RESID 78 (V): CA 60.193 60.193 60.806 -0.613 RESID 78 (V): CB 34.294 34.294 36.327 -2.033 RESID 78 (V): H 8.317 8.317 8.151 0.166 RESID 79 (I): N 128.334 128.334 120.936 7.398 RESID 79 (I): HA 4.481 4.481 4.782 -0.301 RESID 79 (I): C 174.479 174.479 174.937 -0.458 RESID 79 (I): CA 59.522 59.522 59.982 -0.460 RESID 79 (I): CB 39.963 39.963 41.424 -1.461 RESID 79 (I): H 9.292 9.292 8.069 1.223 RESID 80 (I): N 127.023 127.023 126.560 0.463 RESID 80 (I): HA 4.859 4.859 4.426 0.433 RESID 80 (I): C 175.029 175.029 174.989 0.040 RESID 80 (I): CA 58.157 58.157 59.916 -1.759 RESID 80 (I): CB 37.944 37.944 39.323 -1.379 RESID 80 (I): H 7.938 7.938 8.880 -0.942 RESID 81 (M): N 127.255 127.255 126.322 0.933 RESID 81 (M): HA 5.521 5.521 5.193 0.328 RESID 81 (M): C 174.534 174.534 175.160 -0.626 RESID 81 (M): CA 53.513 53.513 55.211 -1.698 RESID 81 (M): CB 35.483 35.483 36.072 -0.589 RESID 81 (M): H 8.801 8.801 8.438 0.363 RESID 82 (T): N 112.857 112.857 117.283 -4.426 RESID 82 (T): HA 4.914 4.914 4.242 0.672 RESID 82 (T): C 172.581 172.581 173.202 -0.621 RESID 82 (T): CA 59.561 59.561 62.541 -2.980 RESID 82 (T): CB 69.989 69.989 69.449 0.540 RESID 82 (T): H 7.623 7.623 8.494 -0.871 RESID 83 (A): N 129.541 129.541 123.046 6.495 RESID 83 (A): HA 4.708 4.708 3.737 0.971 RESID 83 (A): CA 52.538 52.538 53.196 -0.658 RESID 83 (A): CB 19.147 19.147 18.006 1.141 RESID 83 (A): H 9.149 9.149 7.720 1.429 RESID 84 (H): HA 4.272 4.272 4.182 0.090 RESID 84 (H): CA 59.700 59.700 55.951 3.749 RESID 84 (H): CB 30.018 30.018 28.545 1.473 RESID 85 (S): N 112.633 112.633 115.088 -2.455 RESID 85 (S): HA 4.198 4.198 4.084 0.114 RESID 85 (S): C 174.506 174.506 176.186 -1.680 RESID 85 (S): CA 59.823 59.823 61.157 -1.334 RESID 85 (S): CB 62.693 62.693 62.772 -0.079 RESID 85 (S): H 8.224 8.224 8.703 -0.479 RESID 86 (D): N 120.886 120.886 121.672 -0.786 RESID 86 (D): HA 4.936 4.936 4.304 0.632 RESID 86 (D): C 175.881 175.881 178.313 -2.432 RESID 86 (D): CA 53.934 53.934 57.213 -3.279 RESID 86 (D): CB 42.003 42.003 40.420 1.583 RESID 86 (D): H 7.608 7.608 7.914 -0.306 RESID 87 (L): N 121.913 121.913 118.640 3.273 RESID 87 (L): HA 3.919 3.919 3.828 0.091 RESID 87 (L): C 177.586 177.586 177.986 -0.400 RESID 87 (L): CA 57.837 57.837 57.374 0.463 RESID 87 (L): CB 42.315 42.315 41.838 0.477 RESID 87 (L): H 7.498 7.498 7.717 -0.219 RESID 88 (D): N 117.621 117.621 118.540 -0.919 RESID 88 (D): HA 4.272 4.272 4.280 -0.008 RESID 88 (D): C 178.246 178.246 177.296 0.950 RESID 88 (D): CA 56.810 56.810 57.547 -0.737 RESID 88 (D): CB 40.134 40.134 40.838 -0.704 RESID 88 (D): H 8.322 8.322 7.968 0.354 RESID 89 (A): N 122.874 122.874 119.780 3.094 RESID 89 (A): HA 4.094 4.094 4.411 -0.317 RESID 89 (A): C 179.346 179.346 178.821 0.525 RESID 89 (A): CA 54.153 54.153 54.163 -0.010 RESID 89 (A): CB 18.261 18.261 18.784 -0.523 RESID 89 (A): H 7.838 7.838 7.312 0.526 RESID 90 (A): N 121.673 121.673 120.898 0.775 RESID 90 (A): HA 3.933 3.933 4.237 -0.304 RESID 90 (A): C 178.686 178.686 179.746 -1.060 RESID 90 (A): CA 54.663 54.663 53.927 0.736 RESID 90 (A): CB 18.382 18.382 18.641 -0.259 RESID 90 (A): H 7.896 7.896 7.625 0.271 RESID 91 (V): N 117.749 117.749 119.232 -1.483 RESID 91 (V): HA 3.612 3.612 3.982 -0.370 RESID 91 (V): C 178.411 178.411 177.338 1.073 RESID 91 (V): CA 65.181 65.181 66.845 -1.664 RESID 91 (V): CB 31.637 31.637 31.644 -0.007 RESID 91 (V): H 8.098 8.098 8.621 -0.523 RESID 92 (S): N 114.942 114.942 113.742 1.200 RESID 92 (S): HA 4.231 4.231 4.469 -0.238 RESID 92 (S): C 175.826 175.826 175.394 0.432 RESID 92 (S): CA 60.649 60.649 59.879 0.770 RESID 92 (S): CB 63.063 63.063 64.355 -1.292 RESID 92 (S): H 7.825 7.825 8.198 -0.373 RESID 93 (A): N 122.580 122.580 123.566 -0.986 RESID 93 (A): HA 4.057 4.057 4.438 -0.381 RESID 93 (A): C 178.906 178.906 179.546 -0.640 RESID 93 (A): CA 54.317 54.317 54.434 -0.116 RESID 93 (A): CB 18.297 18.297 18.684 -0.387 RESID 93 (A): H 7.861 7.861 7.496 0.365 RESID 94 (Y): N 118.447 118.447 120.733 -2.286 RESID 94 (Y): HA 4.492 4.492 4.264 0.228 RESID 94 (Y): C 177.393 177.393 177.487 -0.094 RESID 94 (Y): CA 59.251 59.251 59.991 -0.740 RESID 94 (Y): CB 38.434 38.434 38.415 0.019 RESID 94 (Y): H 8.150 8.150 7.953 0.197 RESID 95 (Q): N 119.787 119.787 115.845 3.942 RESID 95 (Q): HA 4.043 4.043 4.001 0.042 RESID 95 (Q): C 176.981 176.981 176.386 0.595 RESID 95 (Q): CA 57.466 57.466 56.831 0.635 RESID 95 (Q): CB 28.089 28.089 27.802 0.287 RESID 95 (Q): H 8.271 8.271 7.967 0.304 RESID 96 (Q): N 117.878 117.878 118.915 -1.037 RESID 96 (Q): HA 4.345 4.345 4.208 0.137 RESID 96 (Q): C 175.854 175.854 175.589 0.265 RESID 96 (Q): CA 56.171 56.171 55.896 0.275 RESID 96 (Q): CB 28.475 28.475 28.313 0.162 RESID 96 (Q): H 7.944 7.944 7.676 0.268 RESID 97 (G): N 106.670 106.670 104.671 1.999 RESID 97 (G): C 174.231 174.231 173.383 0.848 RESID 97 (G): CA 45.486 45.486 44.640 0.846 RESID 97 (G): H 7.949 7.949 7.293 0.656 RESID 98 (A): N 122.898 122.898 121.802 1.096 RESID 98 (A): HA 4.375 4.375 4.496 -0.121 RESID 98 (A): C 175.991 175.991 175.362 0.629 RESID 98 (A): CA 52.168 52.168 49.849 2.319 RESID 98 (A): CB 18.969 18.969 20.541 -1.572 RESID 98 (A): H 7.808 7.808 7.137 0.671 RESID 99 (F): N 123.484 123.484 121.170 2.314 RESID 99 (F): HA 4.350 4.350 4.360 -0.010 RESID 99 (F): CA 59.456 59.456 57.956 1.500 RESID 99 (F): CB 40.440 40.440 41.103 -0.663 RESID 99 (F): H 7.704 7.704 8.220 -0.516 RESID 100 (D): HA 4.504 4.504 3.862 0.642 RESID 100 (D): CA 52.482 52.482 54.209 -1.727 RESID 100 (D): CB 44.200 44.200 40.081 4.119 RESID 101 (Y): N 118.148 118.148 119.955 -1.807 RESID 101 (Y): HA 5.448 5.448 4.483 0.965 RESID 101 (Y): C 173.159 173.159 174.749 -1.590 RESID 101 (Y): CA 55.987 55.987 56.706 -0.719 RESID 101 (Y): CB 41.898 41.898 38.888 3.010 RESID 101 (Y): H 9.546 9.546 7.405 2.141 RESID 102 (L): N 124.100 124.100 120.303 3.797 RESID 102 (L): HA 4.720 4.720 5.092 -0.372 RESID 102 (L): CA 50.499 50.499 51.543 -1.044 RESID 102 (L): CB 45.061 45.061 45.044 0.017 RESID 102 (L): H 8.901 8.901 8.770 0.131 RESID 103 (P): HA 4.893 4.893 4.575 0.318 RESID 103 (P): C 175.524 175.524 175.697 -0.173 RESID 103 (P): CA 61.885 61.885 62.368 -0.483 RESID 103 (P): CB 31.807 31.807 33.286 -1.479 RESID 104 (K): N 118.848 118.848 120.197 -1.349 RESID 104 (K): HA 4.513 4.513 4.882 -0.369 RESID 104 (K): CA 53.218 53.218 53.008 0.210 RESID 104 (K): CB 34.744 34.744 32.026 2.718 RESID 104 (K): H 8.279 8.279 8.194 0.085 RESID 105 (P): HA 4.299 4.299 4.367 -0.068 RESID 105 (P): C 175.001 175.001 175.680 -0.679 RESID 105 (P): CA 62.394 62.394 62.657 -0.263 RESID 105 (P): CB 34.095 34.095 32.276 1.819 RESID 106 (F): N 116.607 116.607 114.593 2.014 RESID 106 (F): HA 5.170 5.170 4.783 0.387 RESID 106 (F): C 175.221 175.221 174.751 0.470 RESID 106 (F): CA 53.435 53.435 56.182 -2.747 RESID 106 (F): CB 40.400 40.400 40.829 -0.429 RESID 106 (F): H 7.457 7.457 7.472 -0.015 RESID 107 (D): N 122.214 122.214 124.014 -1.800 RESID 107 (D): HA 4.832 4.832 4.938 -0.106 RESID 107 (D): C 177.778 177.778 176.810 0.968 RESID 107 (D): CA 53.242 53.242 53.658 -0.416 RESID 107 (D): CB 42.597 42.597 41.068 1.529 RESID 107 (D): H 9.022 9.022 8.749 0.273 RESID 108 (I): N 127.706 127.706 125.563 2.143 RESID 108 (I): HA 3.965 3.965 3.727 0.238 RESID 108 (I): C 176.046 176.046 177.298 -1.252 RESID 108 (I): CA 62.989 62.989 65.084 -2.095 RESID 108 (I): CB 37.754 37.754 37.989 -0.235 RESID 108 (I): H 8.860 8.860 8.659 0.201 RESID 109 (D): N 120.058 120.058 118.857 1.201 RESID 109 (D): HA 4.388 4.388 4.387 0.001 RESID 109 (D): C 179.786 179.786 179.026 0.760 RESID 109 (D): CA 57.494 57.494 57.770 -0.276 RESID 109 (D): CB 40.054 40.054 40.007 0.047 RESID 109 (D): H 8.079 8.079 8.677 -0.598 RESID 110 (E): N 121.559 121.559 119.719 1.840 RESID 110 (E): HA 4.068 4.068 4.256 -0.188 RESID 110 (E): C 179.043 179.043 178.528 0.515 RESID 110 (E): CA 58.826 58.826 58.206 0.620 RESID 110 (E): CB 29.343 29.343 29.958 -0.615 RESID 110 (E): H 8.012 8.012 8.014 -0.002 RESID 111 (A): N 122.267 122.267 123.692 -1.425 RESID 111 (A): HA 3.754 3.754 4.124 -0.370 RESID 111 (A): C 178.493 178.493 179.502 -1.009 RESID 111 (A): CA 55.172 55.172 55.332 -0.160 RESID 111 (A): CB 18.382 18.382 18.379 0.003 RESID 111 (A): H 7.897 7.897 8.513 -0.616 RESID 112 (V): N 116.527 116.527 117.767 -1.240 RESID 112 (V): HA 3.167 3.167 3.586 -0.419 RESID 112 (V): C 177.201 177.201 177.868 -0.667 RESID 112 (V): CA 67.145 67.145 66.570 0.575 RESID 112 (V): CB 31.552 31.552 31.027 0.525 RESID 112 (V): H 8.018 8.018 8.429 -0.411 RESID 113 (A): N 119.895 119.895 120.215 -0.320 RESID 113 (A): HA 4.138 4.138 4.219 -0.081 RESID 113 (A): CA 54.832 54.832 54.074 0.758 RESID 113 (A): CB 17.872 17.872 18.595 -0.723 RESID 113 (A): H 7.673 7.673 7.636 0.037 RESID 114 (L): N 120.650 120.650 120.083 0.567 RESID 114 (L): HA 4.083 4.083 4.173 -0.090 RESID 114 (L): C 178.466 178.466 178.458 0.008 RESID 114 (L): CA 58.020 58.020 57.461 0.559 RESID 114 (L): CB 41.833 41.833 42.040 -0.207 RESID 114 (L): H 7.840 7.840 7.179 0.661 RESID 115 (V): N 119.480 119.480 118.403 1.077 RESID 115 (V): HA 3.212 3.212 3.490 -0.278 RESID 115 (V): C 177.448 177.448 177.063 0.385 RESID 115 (V): CA 67.201 67.201 65.905 1.296 RESID 115 (V): CB 30.672 30.672 32.008 -1.336 RESID 115 (V): H 7.824 7.824 8.081 -0.257 RESID 116 (E): N 117.473 117.473 118.830 -1.357 RESID 116 (E): HA 3.789 3.789 3.963 -0.174 RESID 116 (E): C 179.566 179.566 178.584 0.982 RESID 116 (E): CA 59.930 59.930 59.389 0.541 RESID 116 (E): CB 29.096 29.096 29.238 -0.142 RESID 116 (E): H 8.465 8.465 7.717 0.748 RESID 117 (R): N 120.128 120.128 119.573 0.555 RESID 117 (R): HA 4.064 4.064 4.081 -0.017 RESID 117 (R): C 178.438 178.438 177.625 0.813 RESID 117 (R): CA 59.278 59.278 59.042 0.236 RESID 117 (R): CB 30.277 30.277 29.870 0.407 RESID 117 (R): H 8.012 8.012 7.395 0.617 RESID 118 (A): N 122.270 122.270 120.555 1.715 RESID 118 (A): HA 3.456 3.456 3.862 -0.406 RESID 118 (A): C 178.741 178.741 178.651 0.090 RESID 118 (A): CA 54.578 54.578 54.160 0.418 RESID 118 (A): CB 18.158 18.158 18.355 -0.197 RESID 118 (A): H 7.958 7.958 7.126 0.832 RESID 119 (I): N 115.269 115.269 117.283 -2.014 RESID 119 (I): HA 3.728 3.728 4.014 -0.286 RESID 119 (I): C 177.366 177.366 178.007 -0.641 RESID 119 (I): CA 63.669 63.669 64.528 -0.860 RESID 119 (I): CB 37.798 37.798 38.535 -0.737 RESID 119 (I): H 7.753 7.753 7.358 0.395 RESID 120 (S): N 115.135 115.135 116.220 -1.085 RESID 120 (S): HA 4.275 4.275 4.080 0.195 RESID 120 (S): C 175.084 175.084 176.225 -1.141 RESID 120 (S): CA 59.816 59.816 61.499 -1.683 RESID 120 (S): CB 63.380 63.380 62.438 0.942 RESID 120 (S): H 7.816 7.816 8.460 -0.644 RESID 121 (H): N 119.908 119.908 120.976 -1.068 RESID 121 (H): HA 4.422 4.422 4.110 0.312 RESID 121 (H): C 175.029 175.029 176.622 -1.593 RESID 121 (H): CA 57.236 57.236 58.898 -1.662 RESID 121 (H): CB 29.428 29.428 29.625 -0.197 RESID 121 (H): H 7.910 7.910 7.516 0.394 RESID 122 (Y): N 118.880 118.880 118.146 0.734 RESID 122 (Y): HA 4.426 4.426 4.652 -0.226 RESID 122 (Y): C 175.276 175.276 175.187 0.089 RESID 122 (Y): CA 58.449 58.449 58.245 0.204 RESID 122 (Y): CB 38.604 38.604 37.263 1.341 RESID 122 (Y): H 7.766 7.766 7.915 -0.149 RESID 123 (Q): N 121.479 121.479 117.296 4.183 RESID 123 (Q): HA 4.270 4.270 4.259 0.011 RESID 123 (Q): C 174.534 174.534 175.234 -0.700 RESID 123 (Q): CA 55.512 55.512 55.958 -0.446 RESID 123 (Q): CB 29.768 29.768 30.834 -1.066 RESID 123 (Q): H 7.878 7.878 8.053 -0.175 N HA C CA CB H RESID 3 (R): -1.571 -0.017 0.513 -0.274 0.615 -0.357 RESID 4 (G): -2.473 ----- -2.697 0.830 ----- -0.048 RESID 5 (I): -2.410 0.662 0.359 -1.117 0.382 1.282 RESID 6 (V): 2.993 -0.200 -1.231 -0.049 1.500 1.196 RESID 7 (W): -0.423 1.360 -0.109 -1.868 1.751 0.399 RESID 8 (V): 2.602 0.712 -0.113 -0.931 1.447 -0.392 RESID 9 (V): 4.849 0.653 -0.011 -2.218 -1.981 0.565 RESID 10 (D): -1.717 -0.471 -0.279 -0.637 2.053 -0.507 RESID 11 (D): 11.004 -0.270 0.883 1.020 -0.916 0.771 RESID 12 (D): 1.495 -0.296 -0.259 -0.711 -1.264 1.367 RESID 13 (S): 5.708 -0.608 0.082 -0.748 -0.495 0.134 RESID 14 (S): 2.395 -0.043 -0.426 0.531 -0.141 0.032 RESID 15 (I): 0.958 -0.053 -0.108 -1.628 -1.305 -0.591 RESID 16 (R): -2.541 -0.315 -1.213 1.944 0.227 -0.175 RESID 17 (W): -5.318 0.180 ----- -1.493 0.249 -0.860 RESID 18 (V): -1.932 1.112 1.634 -0.076 0.065 0.489 RESID 19 (L): 2.762 -0.029 -0.937 0.477 0.256 0.520 RESID 20 (E): 0.156 -0.259 -0.225 1.698 -0.731 0.313 RESID 21 (R): -2.981 -0.070 1.195 -0.076 0.586 -0.492 RESID 22 (A): 0.108 0.044 0.865 -0.003 1.103 0.105 RESID 23 (L): -0.037 -0.209 -0.321 1.738 -2.198 1.212 RESID 24 (A): -0.178 0.564 4.443 0.293 -0.700 0.326 RESID 25 (G): 1.421 ----- 0.050 1.370 ----- 0.026 RESID 26 (A): -1.327 -0.086 -0.898 0.780 -1.396 -0.101 RESID 27 (G): -1.520 ----- 1.214 0.511 ----- -0.855 RESID 28 (L): 0.561 -0.177 -0.357 0.444 -2.739 0.440 RESID 29 (T): 1.187 -0.017 -0.479 -0.688 -0.150 0.101 RESID 30 (C): 6.433 0.483 -0.396 -1.837 -1.055 0.310 RESID 31 (T): 2.566 -0.012 -0.471 0.564 0.845 0.163 RESID 32 (T): -2.131 0.106 -1.165 -0.976 0.904 -0.083 RESID 33 (F): -8.712 0.164 -1.372 -2.195 3.475 0.671 RESID 34 (E): 8.230 0.069 0.834 -0.159 1.142 0.531 RESID 35 (N): -7.000 -0.248 -1.518 -0.006 -0.146 -0.457 RESID 36 (G): -2.901 ----- -0.532 0.037 ----- -0.121 RESID 37 (N): 1.614 -0.134 1.656 0.527 -1.002 0.432 RESID 38 (E): 1.702 -0.160 1.952 1.543 1.084 0.387 RESID 39 (V): 0.103 -0.464 -1.003 -0.233 -1.061 -0.795 RESID 40 (L): -1.894 -0.072 1.475 -0.196 -0.345 -0.218 RESID 41 (A): 0.154 -0.023 2.101 0.412 -0.199 -0.203 RESID 42 (A): 1.606 0.016 -0.070 0.667 1.033 0.502 RESID 43 (L): -0.184 1.238 -1.674 -1.915 1.416 0.012 RESID 44 (A): 1.304 0.070 0.279 0.437 0.224 -0.600 RESID 45 (S): -6.279 0.342 -2.629 -2.315 1.511 -0.338 RESID 46 (K): 6.536 -0.048 -3.001 -0.721 2.136 0.009 RESID 47 (T): -2.102 0.421 ----- -4.545 2.725 -0.190 RESID 48 (P): ----- -0.011 -2.456 -1.494 -1.291 ----- RESID 49 (D): -3.519 -0.140 0.138 0.874 0.285 0.412 RESID 50 (V): -2.677 -0.334 -1.441 -1.128 -0.218 0.151 RESID 51 (L): 3.569 0.117 -1.968 0.099 -0.360 0.108 RESID 52 (L): 8.133 0.575 -0.825 0.115 2.963 1.261 RESID 53 (S): -3.489 1.374 1.017 -3.742 2.427 0.717 RESID 54 (D): 0.832 0.207 0.913 1.695 -0.940 -0.108 RESID 55 (I): -5.070 0.111 0.201 -0.429 2.414 -0.208 RESID 56 (R): -1.074 -0.025 -0.555 -0.673 -2.586 0.438 RESID 57 (M): 2.488 0.383 ----- -2.484 1.244 -0.137 RESID 58 (P): ----- -0.009 -0.555 -0.692 -0.259 ----- RESID 59 (G): 3.206 ----- -0.890 0.551 ----- 0.204 RESID 60 (M): 0.461 0.125 -2.025 -1.000 0.724 -0.095 RESID 61 (D): -0.562 0.071 0.097 -1.155 0.148 -0.326 RESID 62 (G): 2.790 ----- -0.476 0.410 ----- 0.402 RESID 63 (L): 0.768 -0.448 0.281 1.321 0.758 0.275 RESID 64 (A): 0.337 -0.056 1.338 -0.431 0.302 -0.420 RESID 65 (L): 5.219 -0.338 -0.197 1.296 -0.966 0.472 RESID 66 (L): -1.605 -0.321 -0.156 1.628 0.288 0.277 RESID 67 (K): 0.542 -0.115 0.532 1.017 0.293 -0.279 RESID 68 (Q): 1.717 -0.261 1.571 0.823 0.028 0.360 RESID 69 (I): -1.499 -0.464 -0.942 1.100 -0.085 0.882 RESID 70 (K): -1.358 -0.170 0.158 -2.070 -1.069 0.476 RESID 71 (Q): -0.622 -0.199 -0.430 0.212 -0.295 0.225 RESID 72 (R): -1.169 -0.004 -0.261 -0.255 0.306 -0.831 RESID 73 (H): 0.393 0.078 ----- 0.343 0.429 0.487 RESID 74 (P): ----- 0.027 0.963 0.198 0.166 ----- RESID 75 (M): 2.433 0.071 0.413 -1.579 -0.384 0.841 RESID 76 (L): 2.227 -0.391 ----- 1.499 0.341 0.197 RESID 77 (P): ----- -0.111 -0.235 0.402 -0.571 ----- RESID 78 (V): 3.823 0.485 0.478 -0.613 -2.033 0.166 RESID 79 (I): 7.398 -0.301 -0.458 -0.460 -1.461 1.223 RESID 80 (I): 0.463 0.433 0.040 -1.759 -1.379 -0.942 RESID 81 (M): 0.933 0.328 -0.626 -1.698 -0.589 0.363 RESID 82 (T): -4.426 0.672 -0.621 -2.980 0.540 -0.871 RESID 83 (A): 6.495 0.971 ----- -0.658 1.141 1.429 RESID 84 (H): ----- 0.090 ----- 3.749 1.473 ----- RESID 85 (S): -2.455 0.114 -1.680 -1.334 -0.079 -0.479 RESID 86 (D): -0.786 0.632 -2.432 -3.279 1.583 -0.306 RESID 87 (L): 3.273 0.091 -0.400 0.463 0.477 -0.219 RESID 88 (D): -0.919 -0.008 0.950 -0.737 -0.704 0.354 RESID 89 (A): 3.094 -0.317 0.525 -0.010 -0.523 0.526 RESID 90 (A): 0.775 -0.304 -1.060 0.736 -0.259 0.271 RESID 91 (V): -1.483 -0.370 1.073 -1.664 -0.007 -0.523 RESID 92 (S): 1.200 -0.238 0.432 0.770 -1.292 -0.373 RESID 93 (A): -0.986 -0.381 -0.640 -0.116 -0.387 0.365 RESID 94 (Y): -2.286 0.228 -0.094 -0.740 0.019 0.197 RESID 95 (Q): 3.942 0.042 0.595 0.635 0.287 0.304 RESID 96 (Q): -1.037 0.137 0.265 0.275 0.162 0.268 RESID 97 (G): 1.999 ----- 0.848 0.846 ----- 0.656 RESID 98 (A): 1.096 -0.121 0.629 2.319 -1.572 0.671 RESID 99 (F): 2.314 -0.010 ----- 1.500 -0.663 -0.516 RESID 100 (D): ----- 0.642 ----- -1.727 4.119 ----- RESID 101 (Y): -1.807 0.965 -1.590 -0.719 3.010 2.141 RESID 102 (L): 3.797 -0.372 ----- -1.044 0.017 0.131 RESID 103 (P): ----- 0.318 -0.173 -0.483 -1.479 ----- RESID 104 (K): -1.349 -0.369 ----- 0.210 2.718 0.085 RESID 105 (P): ----- -0.068 -0.679 -0.263 1.819 ----- RESID 106 (F): 2.014 0.387 0.470 -2.747 -0.429 -0.015 RESID 107 (D): -1.800 -0.106 0.968 -0.416 1.529 0.273 RESID 108 (I): 2.143 0.238 -1.252 -2.095 -0.235 0.201 RESID 109 (D): 1.201 0.001 0.760 -0.276 0.047 -0.598 RESID 110 (E): 1.840 -0.188 0.515 0.620 -0.615 -0.002 RESID 111 (A): -1.425 -0.370 -1.009 -0.160 0.003 -0.616 RESID 112 (V): -1.240 -0.419 -0.667 0.575 0.525 -0.411 RESID 113 (A): -0.320 -0.081 ----- 0.758 -0.723 0.037 RESID 114 (L): 0.567 -0.090 0.008 0.559 -0.207 0.661 RESID 115 (V): 1.077 -0.278 0.385 1.296 -1.336 -0.257 RESID 116 (E): -1.357 -0.174 0.982 0.541 -0.142 0.748 RESID 117 (R): 0.555 -0.017 0.813 0.236 0.407 0.617 RESID 118 (A): 1.715 -0.406 0.090 0.418 -0.197 0.832 RESID 119 (I): -2.014 -0.286 -0.641 -0.860 -0.737 0.395 RESID 120 (S): -1.085 0.195 -1.141 -1.683 0.942 -0.644 RESID 121 (H): -1.068 0.312 -1.593 -1.662 -0.197 0.394 RESID 122 (Y): 0.734 -0.226 0.089 0.204 1.341 -0.149 RESID 123 (Q): 4.183 0.011 -0.700 -0.446 -1.066 -0.175 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 113 Average Difference: -0.479 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 129 Average Difference: -0.047 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 109 Average Difference: 0.149 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 122 Average Difference: 0.242 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 115 Average Difference: -0.139 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 113 Average Difference: -0.150 +/- 0.555 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.635 -0.202 RESID 2 (Q): CA 55.564 55.564 55.565 -0.001 RESID 2 (Q): CB 29.600 29.600 26.958 2.642 RESID 3 (R): N 121.252 121.252 120.157 1.095 RESID 3 (R): HA 4.365 4.365 4.122 0.243 RESID 3 (R): C 175.634 175.634 176.076 -0.442 RESID 3 (R): CA 55.991 55.991 56.802 -0.811 RESID 3 (R): CB 31.297 31.297 30.140 1.157 RESID 3 (R): H 8.429 8.429 7.847 0.582 RESID 4 (G): N 107.663 107.663 106.248 1.415 RESID 4 (G): C 171.041 171.041 173.522 -2.481 RESID 4 (G): CA 45.316 45.316 44.226 1.090 RESID 4 (G): H 7.963 7.963 7.761 0.202 RESID 5 (I): N 122.603 122.603 124.686 -2.083 RESID 5 (I): HA 4.699 4.699 4.006 0.693 RESID 5 (I): C 175.359 175.359 174.999 0.360 RESID 5 (I): CA 60.610 60.610 61.855 -1.245 RESID 5 (I): CB 39.576 39.576 39.653 -0.077 RESID 5 (I): H 9.610 9.610 7.912 1.698 RESID 6 (V): N 127.905 127.905 124.665 3.240 RESID 6 (V): HA 4.812 4.812 5.045 -0.233 RESID 6 (V): C 174.204 174.204 175.183 -0.979 RESID 6 (V): CA 59.559 59.559 60.229 -0.670 RESID 6 (V): CB 34.526 34.526 33.318 1.208 RESID 6 (V): H 9.090 9.090 8.216 0.874 RESID 7 (W): N 127.467 127.467 127.283 0.184 RESID 7 (W): HA 6.454 6.454 5.453 1.001 RESID 7 (W): C 175.056 175.056 175.568 -0.512 RESID 7 (W): CA 52.878 52.878 54.263 -1.385 RESID 7 (W): CB 33.134 33.134 32.712 0.422 RESID 7 (W): H 8.497 8.497 8.612 -0.115 RESID 8 (V): N 122.068 122.068 117.151 4.917 RESID 8 (V): HA 5.086 5.086 4.478 0.608 RESID 8 (V): C 173.874 173.874 173.822 0.052 RESID 8 (V): CA 60.486 60.486 61.467 -0.981 RESID 8 (V): CB 35.715 35.715 36.037 -0.322 RESID 8 (V): H 8.583 8.583 9.217 -0.634 RESID 9 (V): N 127.733 127.733 124.493 3.240 RESID 9 (V): HA 4.961 4.961 4.606 0.355 RESID 9 (V): C 173.131 173.131 174.203 -1.072 RESID 9 (V): CA 59.675 59.675 60.562 -0.887 RESID 9 (V): CB 32.911 32.911 32.148 0.763 RESID 9 (V): H 9.107 9.107 8.689 0.418 RESID 10 (D): N 124.306 124.306 125.611 -1.305 RESID 10 (D): HA 4.569 4.569 4.910 -0.341 RESID 10 (D): C 175.029 175.029 174.471 0.558 RESID 10 (D): CA 54.747 54.747 52.635 2.112 RESID 10 (D): CB 44.109 44.109 43.900 0.209 RESID 10 (D): H 7.775 7.775 7.939 -0.164 RESID 11 (D): N 126.714 126.714 117.656 9.058 RESID 11 (D): HA 4.535 4.535 4.983 -0.448 RESID 11 (D): C 175.689 175.689 174.690 0.999 RESID 11 (D): CA 55.718 55.718 53.157 2.561 RESID 11 (D): CB 42.074 42.074 42.417 -0.343 RESID 11 (D): H 9.033 9.033 8.630 0.403 RESID 12 (D): N 121.877 121.877 119.485 2.392 RESID 12 (D): HA 4.646 4.646 5.003 -0.357 RESID 12 (D): C 177.036 177.036 176.619 0.417 RESID 12 (D): CA 53.303 53.303 52.907 0.396 RESID 12 (D): CB 41.164 41.164 44.031 -2.867 RESID 12 (D): H 9.570 9.570 7.988 1.582 RESID 13 (S): N 123.799 123.799 117.824 5.975 RESID 13 (S): HA 3.761 3.761 4.361 -0.600 RESID 13 (S): C 176.156 176.156 176.057 0.099 RESID 13 (S): CA 61.186 61.186 61.505 -0.320 RESID 13 (S): CB 62.749 62.749 63.238 -0.489 RESID 13 (S): H 8.850 8.850 8.831 0.019 RESID 14 (S): N 119.123 119.123 117.193 1.930 RESID 14 (S): HA 4.361 4.361 4.378 -0.017 RESID 14 (S): C 176.404 176.404 176.646 -0.242 RESID 14 (S): CA 61.730 61.730 61.355 0.375 RESID 14 (S): CB 62.548 62.548 62.756 -0.208 RESID 14 (S): H 8.531 8.531 8.545 -0.014 RESID 15 (I): N 123.637 123.637 122.470 1.167 RESID 15 (I): HA 3.945 3.945 3.865 0.080 RESID 15 (I): C 177.861 177.861 177.899 -0.038 RESID 15 (I): CA 61.200 61.200 63.776 -2.576 RESID 15 (I): CB 35.886 35.886 36.575 -0.689 RESID 15 (I): H 7.206 7.206 8.286 -1.080 RESID 16 (R): N 116.694 116.694 118.487 -1.793 RESID 16 (R): HA 3.723 3.723 4.270 -0.547 RESID 16 (R): C 177.448 177.448 178.355 -0.907 RESID 16 (R): CA 61.573 61.573 58.950 2.623 RESID 16 (R): CB 30.447 30.447 30.142 0.305 RESID 16 (R): H 7.562 7.562 7.605 -0.043 RESID 17 (W): N 116.848 116.848 122.215 -5.367 RESID 17 (W): HA 4.471 4.471 4.419 0.052 RESID 17 (W): CA 60.440 60.440 60.279 0.161 RESID 17 (W): CB 29.292 29.292 29.531 -0.239 RESID 17 (W): H 8.005 8.005 7.327 0.678 RESID 18 (V): N 116.964 116.964 119.600 -2.636 RESID 18 (V): HA 3.675 3.675 2.710 0.965 RESID 18 (V): C 179.181 179.181 177.557 1.624 RESID 18 (V): CA 65.708 65.708 66.230 -0.522 RESID 18 (V): CB 31.637 31.637 31.744 -0.107 RESID 18 (V): H 8.110 8.110 8.615 -0.505 RESID 19 (L): N 120.186 120.186 117.704 2.482 RESID 19 (L): HA 4.075 4.075 4.120 -0.045 RESID 19 (L): C 177.778 177.778 178.932 -1.154 RESID 19 (L): CA 57.822 57.822 57.394 0.428 RESID 19 (L): CB 41.781 41.781 41.600 0.181 RESID 19 (L): H 8.073 8.073 7.527 0.546 RESID 20 (E): N 120.193 120.193 119.364 0.829 RESID 20 (E): HA 3.941 3.941 4.043 -0.102 RESID 20 (E): C 178.603 178.603 178.774 -0.171 RESID 20 (E): CA 60.610 60.610 59.182 1.428 RESID 20 (E): CB 29.088 29.088 29.802 -0.714 RESID 20 (E): H 8.387 8.387 8.130 0.257 RESID 21 (R): N 116.076 116.076 118.278 -2.202 RESID 21 (R): HA 3.893 3.893 3.884 0.009 RESID 21 (R): C 179.676 179.676 178.529 1.147 RESID 21 (R): CA 58.449 58.449 57.242 1.207 RESID 21 (R): CB 29.853 29.853 28.600 1.253 RESID 21 (R): H 7.602 7.602 7.931 -0.329 RESID 22 (A): N 122.405 122.405 121.904 0.501 RESID 22 (A): HA 4.097 4.097 4.083 0.014 RESID 22 (A): C 180.501 180.501 179.553 0.948 RESID 22 (A): CA 54.578 54.578 54.817 -0.239 RESID 22 (A): CB 19.232 19.232 18.098 1.134 RESID 22 (A): H 7.992 7.992 7.528 0.464 RESID 23 (L): N 118.026 118.026 117.427 0.599 RESID 23 (L): HA 4.001 4.001 4.274 -0.273 RESID 23 (L): C 178.878 178.878 179.103 -0.225 RESID 23 (L): CA 57.721 57.721 55.991 1.730 RESID 23 (L): CB 39.655 39.655 41.858 -2.204 RESID 23 (L): H 8.825 8.825 7.492 1.333 RESID 24 (A): N 122.159 122.159 122.606 -0.447 RESID 24 (A): HA 4.633 4.633 4.034 0.599 RESID 24 (A): C 183.141 183.141 178.690 4.451 RESID 24 (A): CA 54.747 54.747 54.470 0.277 RESID 24 (A): CB 17.702 17.702 18.583 -0.881 RESID 24 (A): H 8.125 8.125 8.143 -0.018 RESID 25 (G): N 106.891 106.891 105.317 1.574 RESID 25 (G): C 174.286 174.286 174.104 0.182 RESID 25 (G): CA 46.421 46.421 44.975 1.446 RESID 25 (G): H 7.870 7.870 7.814 0.056 RESID 26 (A): N 121.819 121.819 123.393 -1.574 RESID 26 (A): HA 4.499 4.499 4.619 -0.120 RESID 26 (A): C 176.953 176.953 177.285 -0.332 RESID 26 (A): CA 51.519 51.519 51.265 0.254 RESID 26 (A): CB 18.722 18.722 20.206 -1.484 RESID 26 (A): H 7.285 7.285 7.146 0.139 RESID 27 (G): N 106.197 106.197 106.915 -0.718 RESID 27 (G): C 173.956 173.956 173.161 0.795 RESID 27 (G): CA 45.316 45.316 44.967 0.349 RESID 27 (G): H 7.824 7.824 8.359 -0.535 RESID 28 (L): N 120.291 120.291 119.073 1.218 RESID 28 (L): HA 4.575 4.575 4.874 -0.299 RESID 28 (L): C 175.881 175.881 176.040 -0.159 RESID 28 (L): CA 53.643 53.643 52.865 0.778 RESID 28 (L): CB 42.485 42.485 44.600 -2.115 RESID 28 (L): H 7.678 7.678 7.180 0.498 RESID 29 (T): N 118.040 118.040 117.666 0.374 RESID 29 (T): HA 4.335 4.335 4.359 -0.024 RESID 29 (T): C 173.186 173.186 173.988 -0.802 RESID 29 (T): CA 62.479 62.479 63.462 -0.983 RESID 29 (T): CB 69.465 69.465 69.288 0.177 RESID 29 (T): H 8.527 8.527 8.547 -0.020 RESID 30 (C): N 128.387 128.387 124.837 3.550 RESID 30 (C): HA 5.943 5.943 5.673 0.270 RESID 30 (C): C 173.846 173.846 174.375 -0.529 RESID 30 (C): CA 56.362 56.362 55.991 0.371 RESID 30 (C): CB 29.480 29.480 29.378 0.102 RESID 30 (C): H 8.968 8.968 8.418 0.550 RESID 31 (T): N 126.481 126.481 123.345 3.136 RESID 31 (T): HA 4.433 4.433 4.366 0.067 RESID 31 (T): C 172.609 172.609 173.395 -0.786 RESID 31 (T): CA 61.951 61.951 61.577 0.374 RESID 31 (T): CB 70.567 70.567 69.687 0.880 RESID 31 (T): H 8.614 8.614 8.412 0.202 RESID 32 (T): N 116.418 116.418 118.801 -2.383 RESID 32 (T): HA 5.330 5.330 4.768 0.562 RESID 32 (T): C 172.306 172.306 173.448 -1.142 RESID 32 (T): CA 59.173 59.173 60.887 -1.714 RESID 32 (T): CB 70.917 70.917 70.078 0.839 RESID 32 (T): H 8.299 8.299 8.224 0.075 RESID 33 (F): N 118.067 118.067 124.248 -6.181 RESID 33 (F): HA 4.643 4.643 4.709 -0.066 RESID 33 (F): C 174.341 174.341 175.305 -0.964 RESID 33 (F): CA 56.532 56.532 56.190 0.342 RESID 33 (F): CB 43.309 43.309 42.296 1.013 RESID 33 (F): H 8.890 8.890 8.760 0.130 RESID 34 (E): N 118.499 118.499 115.781 2.718 RESID 34 (E): HA 4.354 4.354 4.788 -0.434 RESID 34 (E): C 175.414 175.414 175.131 0.283 RESID 34 (E): CA 56.692 56.692 55.501 1.191 RESID 34 (E): CB 31.467 31.467 30.731 0.736 RESID 34 (E): H 9.023 9.023 8.650 0.373 RESID 35 (N): N 109.907 109.907 118.209 -8.302 RESID 35 (N): HA 4.781 4.781 4.890 -0.109 RESID 35 (N): C 175.139 175.139 175.771 -0.632 RESID 35 (N): CA 52.146 52.146 53.248 -1.101 RESID 35 (N): CB 41.323 41.323 41.126 0.197 RESID 35 (N): H 7.401 7.401 7.621 -0.220 RESID 36 (G): N 106.739 106.739 112.438 -5.699 RESID 36 (G): C 174.616 174.616 175.051 -0.435 RESID 36 (G): CA 47.016 47.016 47.580 -0.564 RESID 36 (G): H 8.877 8.877 9.071 -0.194 RESID 37 (N): N 120.462 120.462 117.680 2.782 RESID 37 (N): HA 4.362 4.362 4.417 -0.055 RESID 37 (N): C 178.686 178.686 177.344 1.342 RESID 37 (N): CA 56.532 56.532 55.457 1.075 RESID 37 (N): CB 37.584 37.584 38.101 -0.517 RESID 37 (N): H 8.366 8.366 8.693 -0.327 RESID 38 (E): N 119.360 119.360 118.409 0.951 RESID 38 (E): HA 4.070 4.070 4.229 -0.159 RESID 38 (E): C 179.263 179.263 177.348 1.915 RESID 38 (E): CA 58.632 58.632 57.767 0.865 RESID 38 (E): CB 30.532 30.532 30.078 0.454 RESID 38 (E): H 7.990 7.990 7.968 0.022 RESID 39 (V): N 119.259 119.259 118.976 0.283 RESID 39 (V): HA 2.768 2.768 3.060 -0.292 RESID 39 (V): C 176.431 176.431 177.197 -0.766 RESID 39 (V): CA 64.943 64.943 65.217 -0.274 RESID 39 (V): CB 31.075 31.075 31.974 -0.898 RESID 39 (V): H 6.883 6.883 7.374 -0.491 RESID 40 (L): N 119.627 119.627 121.361 -1.734 RESID 40 (L): HA 3.927 3.927 3.962 -0.035 RESID 40 (L): C 179.538 179.538 177.968 1.570 RESID 40 (L): CA 57.940 57.940 58.097 -0.157 RESID 40 (L): CB 41.068 41.068 41.474 -0.406 RESID 40 (L): H 7.692 7.692 8.265 -0.573 RESID 41 (A): N 120.051 120.051 120.098 -0.047 RESID 41 (A): HA 4.140 4.140 4.137 0.003 RESID 41 (A): C 180.528 180.528 179.382 1.146 RESID 41 (A): CA 54.650 54.650 54.467 0.183 RESID 41 (A): CB 17.866 17.866 17.894 -0.028 RESID 41 (A): H 7.553 7.553 7.882 -0.329 RESID 42 (A): N 122.731 122.731 121.984 0.747 RESID 42 (A): HA 4.199 4.199 4.154 0.045 RESID 42 (A): C 180.198 180.198 180.291 -0.093 RESID 42 (A): CA 55.032 55.032 54.455 0.578 RESID 42 (A): CB 19.399 19.399 18.334 1.065 RESID 42 (A): H 7.604 7.604 7.176 0.428 RESID 43 (L): N 119.131 119.131 118.588 0.543 RESID 43 (L): HA 5.206 5.206 3.986 1.220 RESID 43 (L): C 177.421 177.421 178.931 -1.510 RESID 43 (L): CA 55.545 55.545 57.473 -1.928 RESID 43 (L): CB 42.604 42.604 41.105 1.499 RESID 43 (L): H 8.288 8.288 8.043 0.245 RESID 44 (A): N 119.065 119.065 119.030 0.035 RESID 44 (A): HA 4.229 4.229 4.210 0.019 RESID 44 (A): C 178.686 178.686 178.367 0.319 RESID 44 (A): CA 54.238 54.238 53.774 0.464 RESID 44 (A): CB 18.516 18.516 18.364 0.152 RESID 44 (A): H 7.302 7.302 7.804 -0.502 RESID 45 (S): N 108.656 108.656 115.095 -6.439 RESID 45 (S): HA 4.742 4.742 4.329 0.413 RESID 45 (S): C 173.296 173.296 176.471 -3.175 RESID 45 (S): CA 58.656 58.656 60.809 -2.153 RESID 45 (S): CB 65.407 65.407 63.826 1.581 RESID 45 (S): H 7.728 7.728 8.148 -0.420 RESID 46 (K): N 123.016 123.016 116.911 6.105 RESID 46 (K): HA 4.586 4.586 4.621 -0.035 RESID 46 (K): C 172.719 172.719 175.577 -2.858 RESID 46 (K): CA 55.512 55.512 56.386 -0.874 RESID 46 (K): CB 36.225 36.225 33.924 2.301 RESID 46 (K): H 8.101 8.101 7.874 0.227 RESID 47 (T): N 111.780 111.780 113.724 -1.944 RESID 47 (T): HA 4.282 4.282 3.846 0.436 RESID 47 (T): CA 57.806 57.806 62.248 -4.442 RESID 47 (T): CB 70.594 70.594 67.872 2.722 RESID 47 (T): H 7.677 7.677 7.768 -0.091 RESID 48 (P): HA 3.905 3.905 3.912 -0.007 RESID 48 (P): C 172.966 172.966 175.313 -2.347 RESID 48 (P): CA 60.865 60.865 62.404 -1.540 RESID 48 (P): CB 30.277 30.277 31.523 -1.246 RESID 49 (D): N 115.035 115.035 117.994 -2.959 RESID 49 (D): HA 4.444 4.444 4.781 -0.337 RESID 49 (D): C 175.634 175.634 175.086 0.548 RESID 49 (D): CA 56.447 56.447 54.620 1.827 RESID 49 (D): CB 42.512 42.512 42.270 0.242 RESID 49 (D): H 8.502 8.502 8.134 0.368 RESID 50 (V): N 112.082 112.082 115.066 -2.984 RESID 50 (V): HA 4.280 4.280 4.401 -0.121 RESID 50 (V): C 171.454 171.454 172.748 -1.294 RESID 50 (V): CA 60.562 60.562 61.261 -0.699 RESID 50 (V): CB 34.636 34.636 33.531 1.105 RESID 50 (V): H 7.173 7.173 7.074 0.099 RESID 51 (L): N 128.247 128.247 125.452 2.795 RESID 51 (L): HA 5.319 5.319 5.291 0.028 RESID 51 (L): C 173.104 173.104 175.176 -2.072 RESID 51 (L): CA 53.218 53.218 53.161 0.057 RESID 51 (L): CB 46.506 46.506 46.243 0.263 RESID 51 (L): H 8.059 8.059 8.361 -0.302 RESID 52 (L): N 128.407 128.407 120.764 7.643 RESID 52 (L): HA 5.501 5.501 4.975 0.526 RESID 52 (L): C 175.414 175.414 175.891 -0.477 RESID 52 (L): CA 54.323 54.323 54.373 -0.050 RESID 52 (L): CB 44.521 44.521 43.187 1.334 RESID 52 (L): H 9.242 9.242 8.307 0.935 RESID 53 (S): N 114.946 114.946 116.807 -1.861 RESID 53 (S): HA 5.595 5.595 4.428 1.167 RESID 53 (S): C 174.644 174.644 174.213 0.431 RESID 53 (S): CA 55.954 55.954 57.903 -1.949 RESID 53 (S): CB 66.473 66.473 64.249 2.224 RESID 53 (S): H 8.695 8.695 7.912 0.783 RESID 54 (D): N 128.341 128.341 124.482 3.859 RESID 54 (D): HA 5.325 5.325 4.797 0.528 RESID 54 (D): C 176.816 176.816 176.461 0.355 RESID 54 (D): CA 54.493 54.493 53.383 1.110 RESID 54 (D): CB 42.328 42.328 41.999 0.329 RESID 54 (D): H 7.886 7.886 8.209 -0.323 RESID 55 (I): N 121.229 121.229 117.485 3.744 RESID 55 (I): HA 4.185 4.185 3.663 0.522 RESID 55 (I): C 175.084 175.084 174.858 0.226 RESID 55 (I): CA 61.542 61.542 61.968 -0.425 RESID 55 (I): CB 39.029 39.029 35.484 3.545 RESID 55 (I): H 8.722 8.722 8.253 0.469 RESID 56 (R): N 124.188 124.188 120.924 3.264 RESID 56 (R): HA 4.505 4.505 4.362 0.143 RESID 56 (R): C 175.661 175.661 175.564 0.097 RESID 56 (R): CA 55.441 55.441 56.162 -0.721 RESID 56 (R): CB 30.362 30.362 31.525 -1.163 RESID 56 (R): H 8.499 8.499 8.398 0.101 RESID 57 (M): N 122.581 122.581 119.808 2.773 RESID 57 (M): HA 4.821 4.821 4.759 0.062 RESID 57 (M): CA 53.132 53.132 53.803 -0.671 RESID 57 (M): CB 33.445 33.445 32.377 1.068 RESID 57 (M): H 7.956 7.956 7.760 0.196 RESID 58 (P): HA 4.393 4.393 4.408 -0.015 RESID 58 (P): C 177.806 177.806 178.411 -0.605 RESID 58 (P): CA 63.499 63.499 64.228 -0.729 RESID 58 (P): CB 31.807 31.807 31.932 -0.125 RESID 59 (G): N 111.082 111.082 108.526 2.556 RESID 59 (G): C 173.626 173.626 174.575 -0.949 RESID 59 (G): CA 45.590 45.590 45.145 0.445 RESID 59 (G): H 8.653 8.653 7.788 0.865 RESID 60 (M): N 120.052 120.052 120.937 -0.885 RESID 60 (M): HA 4.525 4.525 4.326 0.199 RESID 60 (M): C 173.956 173.956 176.429 -2.473 RESID 60 (M): CA 55.047 55.047 55.728 -0.681 RESID 60 (M): CB 34.506 34.506 33.307 1.199 RESID 60 (M): H 7.968 7.968 8.015 -0.047 RESID 61 (D): N 121.306 121.306 123.221 -1.915 RESID 61 (D): HA 4.704 4.704 4.433 0.271 RESID 61 (D): C 176.761 176.761 177.808 -1.047 RESID 61 (D): CA 53.729 53.729 55.559 -1.830 RESID 61 (D): CB 41.069 41.069 41.295 -0.226 RESID 61 (D): H 8.379 8.379 8.558 -0.179 RESID 62 (G): N 110.874 110.874 106.795 4.079 RESID 62 (G): C 175.194 175.194 175.516 -0.322 RESID 62 (G): CA 47.101 47.101 46.031 1.070 RESID 62 (G): H 8.707 8.707 8.176 0.531 RESID 63 (L): N 121.299 121.299 119.902 1.397 RESID 63 (L): HA 4.177 4.177 4.451 -0.274 RESID 63 (L): C 178.356 178.356 178.150 0.206 RESID 63 (L): CA 56.878 56.878 55.629 1.249 RESID 63 (L): CB 41.238 41.238 40.394 0.844 RESID 63 (L): H 8.045 8.045 7.476 0.569 RESID 64 (A): N 122.741 122.741 122.797 -0.056 RESID 64 (A): HA 4.062 4.062 4.072 -0.010 RESID 64 (A): C 180.556 180.556 179.197 1.359 RESID 64 (A): CA 54.615 54.615 55.128 -0.513 RESID 64 (A): CB 18.000 18.000 18.090 -0.090 RESID 64 (A): H 7.859 7.859 8.198 -0.339 RESID 65 (L): N 120.287 120.287 114.165 6.122 RESID 65 (L): HA 4.062 4.062 4.392 -0.330 RESID 65 (L): C 178.191 178.191 178.319 -0.128 RESID 65 (L): CA 58.019 58.019 56.314 1.705 RESID 65 (L): CB 41.238 41.238 42.281 -1.042 RESID 65 (L): H 8.022 8.022 7.763 0.259 RESID 66 (L): N 118.738 118.738 120.136 -1.398 RESID 66 (L): HA 3.858 3.858 4.195 -0.337 RESID 66 (L): C 178.631 178.631 178.764 -0.133 RESID 66 (L): CA 58.346 58.346 56.428 1.918 RESID 66 (L): CB 41.238 41.238 40.950 0.288 RESID 66 (L): H 8.101 8.101 7.724 0.377 RESID 67 (K): N 117.842 117.842 117.508 0.334 RESID 67 (K): HA 3.982 3.982 4.113 -0.131 RESID 67 (K): C 179.263 179.263 178.696 0.567 RESID 67 (K): CA 59.797 59.797 58.655 1.142 RESID 67 (K): CB 32.207 32.207 31.969 0.238 RESID 67 (K): H 8.010 8.010 8.341 -0.331 RESID 68 (Q): N 118.875 118.875 117.743 1.132 RESID 68 (Q): HA 4.056 4.056 4.276 -0.220 RESID 68 (Q): C 179.071 179.071 177.622 1.449 RESID 68 (Q): CA 59.073 59.073 58.185 0.888 RESID 68 (Q): CB 28.611 28.611 28.860 -0.249 RESID 68 (Q): H 7.809 7.809 7.523 0.286 RESID 69 (I): N 120.377 120.377 121.458 -1.081 RESID 69 (I): HA 3.530 3.530 3.985 -0.455 RESID 69 (I): C 177.421 177.421 178.064 -0.643 RESID 69 (I): CA 65.878 65.878 64.708 1.170 RESID 69 (I): CB 37.584 37.584 37.507 0.077 RESID 69 (I): H 8.481 8.481 7.517 0.964 RESID 70 (K): N 117.873 117.873 118.170 -0.297 RESID 70 (K): HA 3.960 3.960 4.167 -0.207 RESID 70 (K): C 178.053 178.053 177.595 0.458 RESID 70 (K): CA 57.088 57.088 58.334 -1.246 RESID 70 (K): CB 31.212 31.212 32.005 -0.793 RESID 70 (K): H 8.220 8.220 7.839 0.381 RESID 71 (Q): N 116.315 116.315 117.144 -0.829 RESID 71 (Q): HA 3.992 3.992 4.203 -0.211 RESID 71 (Q): C 177.366 177.366 177.897 -0.531 RESID 71 (Q): CA 58.190 58.190 57.621 0.569 RESID 71 (Q): CB 28.665 28.665 29.235 -0.570 RESID 71 (Q): H 7.601 7.601 7.403 0.198 RESID 72 (R): N 116.530 116.530 117.294 -0.764 RESID 72 (R): HA 4.030 4.030 4.069 -0.039 RESID 72 (R): C 175.826 175.826 175.912 -0.086 RESID 72 (R): CA 57.222 57.222 57.251 -0.029 RESID 72 (R): CB 31.802 31.802 31.763 0.039 RESID 72 (R): H 7.301 7.301 8.191 -0.890 RESID 73 (H): N 116.755 116.755 115.479 1.276 RESID 73 (H): HA 4.960 4.960 5.001 -0.041 RESID 73 (H): CA 53.218 53.218 53.306 -0.088 RESID 73 (H): CB 30.562 30.562 30.718 -0.156 RESID 73 (H): H 8.331 8.331 7.898 0.433 RESID 74 (P): HA 4.499 4.499 4.496 0.003 RESID 74 (P): C 178.466 178.466 177.620 0.846 RESID 74 (P): CA 65.113 65.113 64.850 0.263 RESID 74 (P): CB 32.095 32.095 32.151 -0.056 RESID 75 (M): N 114.814 114.814 114.361 0.453 RESID 75 (M): HA 4.567 4.567 4.451 0.116 RESID 75 (M): C 176.046 176.046 175.443 0.603 RESID 75 (M): CA 54.266 54.266 54.820 -0.554 RESID 75 (M): CB 31.288 31.288 31.428 -0.140 RESID 75 (M): H 8.623 8.623 7.857 0.766 RESID 76 (L): N 125.533 125.533 123.687 1.846 RESID 76 (L): HA 4.305 4.305 4.682 -0.377 RESID 76 (L): CA 53.112 53.112 51.648 1.464 RESID 76 (L): CB 43.685 43.685 42.950 0.735 RESID 76 (L): H 7.337 7.337 7.076 0.261 RESID 77 (P): HA 4.446 4.446 4.481 -0.035 RESID 77 (P): C 174.974 174.974 175.221 -0.247 RESID 77 (P): CA 62.827 62.827 62.506 0.321 RESID 77 (P): CB 31.722 31.722 31.979 -0.257 RESID 78 (V): N 123.779 123.779 122.902 0.877 RESID 78 (V): HA 5.024 5.024 4.326 0.698 RESID 78 (V): C 175.441 175.441 175.234 0.207 RESID 78 (V): CA 60.193 60.193 60.563 -0.370 RESID 78 (V): CB 34.294 34.294 35.456 -1.162 RESID 78 (V): H 8.317 8.317 8.175 0.142 RESID 79 (I): N 128.334 128.334 121.240 7.094 RESID 79 (I): HA 4.481 4.481 4.749 -0.268 RESID 79 (I): C 174.479 174.479 174.564 -0.085 RESID 79 (I): CA 59.522 59.522 60.039 -0.517 RESID 79 (I): CB 39.963 39.963 41.859 -1.896 RESID 79 (I): H 9.292 9.292 8.507 0.785 RESID 80 (I): N 127.023 127.023 126.139 0.884 RESID 80 (I): HA 4.859 4.859 4.314 0.545 RESID 80 (I): C 175.029 175.029 175.615 -0.586 RESID 80 (I): CA 58.157 58.157 59.509 -1.352 RESID 80 (I): CB 37.944 37.944 37.319 0.625 RESID 80 (I): H 7.938 7.938 8.679 -0.741 RESID 81 (M): N 127.255 127.255 128.670 -1.415 RESID 81 (M): HA 5.521 5.521 5.027 0.494 RESID 81 (M): C 174.534 174.534 174.950 -0.416 RESID 81 (M): CA 53.513 53.513 55.665 -2.152 RESID 81 (M): CB 35.483 35.483 34.463 1.020 RESID 81 (M): H 8.801 8.801 8.627 0.174 RESID 82 (T): N 112.857 112.857 120.848 -7.991 RESID 82 (T): HA 4.914 4.914 4.353 0.561 RESID 82 (T): C 172.581 172.581 173.190 -0.609 RESID 82 (T): CA 59.561 59.561 61.965 -2.405 RESID 82 (T): CB 69.989 69.989 69.356 0.633 RESID 82 (T): H 7.623 7.623 8.139 -0.516 RESID 83 (A): N 129.541 129.541 122.880 6.661 RESID 83 (A): HA 4.708 4.708 3.756 0.952 RESID 83 (A): CA 52.538 52.538 53.354 -0.816 RESID 83 (A): CB 19.147 19.147 17.780 1.367 RESID 83 (A): H 9.149 9.149 7.875 1.274 RESID 84 (H): HA 4.272 4.272 4.212 0.060 RESID 84 (H): CA 59.700 59.700 55.956 3.744 RESID 84 (H): CB 30.018 30.018 28.541 1.477 RESID 85 (S): N 112.633 112.633 115.711 -3.078 RESID 85 (S): HA 4.198 4.198 4.174 0.024 RESID 85 (S): C 174.506 174.506 176.029 -1.523 RESID 85 (S): CA 59.823 59.823 61.553 -1.730 RESID 85 (S): CB 62.693 62.693 62.669 0.024 RESID 85 (S): H 8.224 8.224 8.711 -0.487 RESID 86 (D): N 120.886 120.886 121.933 -1.047 RESID 86 (D): HA 4.936 4.936 4.275 0.661 RESID 86 (D): C 175.881 175.881 178.250 -2.369 RESID 86 (D): CA 53.934 53.934 57.252 -3.318 RESID 86 (D): CB 42.003 42.003 40.431 1.572 RESID 86 (D): H 7.608 7.608 7.931 -0.323 RESID 87 (L): N 121.913 121.913 118.665 3.248 RESID 87 (L): HA 3.919 3.919 3.801 0.118 RESID 87 (L): C 177.586 177.586 177.690 -0.104 RESID 87 (L): CA 57.837 57.837 57.729 0.108 RESID 87 (L): CB 42.315 42.315 41.891 0.424 RESID 87 (L): H 7.498 7.498 7.801 -0.303 RESID 88 (D): N 117.621 117.621 118.493 -0.872 RESID 88 (D): HA 4.272 4.272 4.290 -0.018 RESID 88 (D): C 178.246 178.246 177.442 0.804 RESID 88 (D): CA 56.810 56.810 57.343 -0.533 RESID 88 (D): CB 40.134 40.134 40.867 -0.733 RESID 88 (D): H 8.322 8.322 7.966 0.356 RESID 89 (A): N 122.874 122.874 119.937 2.937 RESID 89 (A): HA 4.094 4.094 4.355 -0.261 RESID 89 (A): C 179.346 179.346 178.805 0.541 RESID 89 (A): CA 54.153 54.153 54.164 -0.011 RESID 89 (A): CB 18.261 18.261 18.780 -0.520 RESID 89 (A): H 7.838 7.838 7.229 0.609 RESID 90 (A): N 121.673 121.673 121.890 -0.217 RESID 90 (A): HA 3.933 3.933 4.412 -0.479 RESID 90 (A): C 178.686 178.686 179.606 -0.920 RESID 90 (A): CA 54.663 54.663 54.164 0.499 RESID 90 (A): CB 18.382 18.382 18.354 0.028 RESID 90 (A): H 7.896 7.896 7.441 0.455 RESID 91 (V): N 117.749 117.749 118.332 -0.583 RESID 91 (V): HA 3.612 3.612 4.018 -0.406 RESID 91 (V): C 178.411 178.411 177.355 1.056 RESID 91 (V): CA 65.181 65.181 66.834 -1.653 RESID 91 (V): CB 31.637 31.637 31.600 0.037 RESID 91 (V): H 8.098 8.098 8.593 -0.495 RESID 92 (S): N 114.942 114.942 113.668 1.274 RESID 92 (S): HA 4.231 4.231 4.479 -0.248 RESID 92 (S): C 175.826 175.826 175.454 0.372 RESID 92 (S): CA 60.649 60.649 59.811 0.838 RESID 92 (S): CB 63.063 63.063 64.430 -1.367 RESID 92 (S): H 7.825 7.825 8.163 -0.338 RESID 93 (A): N 122.580 122.580 123.322 -0.742 RESID 93 (A): HA 4.057 4.057 4.249 -0.192 RESID 93 (A): C 178.906 178.906 179.463 -0.557 RESID 93 (A): CA 54.317 54.317 54.561 -0.244 RESID 93 (A): CB 18.297 18.297 18.704 -0.407 RESID 93 (A): H 7.861 7.861 7.598 0.263 RESID 94 (Y): N 118.447 118.447 120.760 -2.313 RESID 94 (Y): HA 4.492 4.492 4.268 0.224 RESID 94 (Y): C 177.393 177.393 177.496 -0.103 RESID 94 (Y): CA 59.251 59.251 60.008 -0.757 RESID 94 (Y): CB 38.434 38.434 38.392 0.042 RESID 94 (Y): H 8.150 8.150 7.911 0.239 RESID 95 (Q): N 119.787 119.787 115.855 3.932 RESID 95 (Q): HA 4.043 4.043 4.036 0.007 RESID 95 (Q): C 176.981 176.981 176.572 0.409 RESID 95 (Q): CA 57.466 57.466 56.952 0.514 RESID 95 (Q): CB 28.089 28.089 27.767 0.322 RESID 95 (Q): H 8.271 8.271 7.978 0.293 RESID 96 (Q): N 117.878 117.878 118.566 -0.688 RESID 96 (Q): HA 4.345 4.345 4.231 0.114 RESID 96 (Q): C 175.854 175.854 175.975 -0.121 RESID 96 (Q): CA 56.171 56.171 56.359 -0.188 RESID 96 (Q): CB 28.475 28.475 28.308 0.167 RESID 96 (Q): H 7.944 7.944 7.799 0.145 RESID 97 (G): N 106.670 106.670 105.398 1.272 RESID 97 (G): C 174.231 174.231 173.029 1.202 RESID 97 (G): CA 45.486 45.486 44.755 0.730 RESID 97 (G): H 7.949 7.949 7.900 0.049 RESID 98 (A): N 122.898 122.898 120.587 2.311 RESID 98 (A): HA 4.375 4.375 4.397 -0.022 RESID 98 (A): C 175.991 175.991 175.647 0.344 RESID 98 (A): CA 52.168 52.168 50.029 2.139 RESID 98 (A): CB 18.969 18.969 20.347 -1.378 RESID 98 (A): H 7.808 7.808 7.122 0.686 RESID 99 (F): N 123.484 123.484 119.252 4.232 RESID 99 (F): HA 4.350 4.350 4.430 -0.080 RESID 99 (F): CA 59.456 59.456 57.677 1.779 RESID 99 (F): CB 40.440 40.440 41.116 -0.676 RESID 99 (F): H 7.704 7.704 8.261 -0.557 RESID 100 (D): HA 4.504 4.504 3.876 0.628 RESID 100 (D): CA 52.482 52.482 53.955 -1.473 RESID 100 (D): CB 44.200 44.200 39.950 4.250 RESID 101 (Y): N 118.148 118.148 121.427 -3.279 RESID 101 (Y): HA 5.448 5.448 4.455 0.993 RESID 101 (Y): C 173.159 173.159 174.618 -1.459 RESID 101 (Y): CA 55.987 55.987 56.174 -0.187 RESID 101 (Y): CB 41.898 41.898 38.779 3.119 RESID 101 (Y): H 9.546 9.546 7.394 2.152 RESID 102 (L): N 124.100 124.100 120.545 3.555 RESID 102 (L): HA 4.720 4.720 5.035 -0.315 RESID 102 (L): CA 50.499 50.499 51.198 -0.699 RESID 102 (L): CB 45.061 45.061 44.182 0.879 RESID 102 (L): H 8.901 8.901 8.196 0.705 RESID 103 (P): HA 4.893 4.893 4.617 0.276 RESID 103 (P): C 175.524 175.524 175.760 -0.236 RESID 103 (P): CA 61.885 61.885 62.487 -0.602 RESID 103 (P): CB 31.807 31.807 32.919 -1.112 RESID 104 (K): N 118.848 118.848 120.393 -1.545 RESID 104 (K): HA 4.513 4.513 4.910 -0.397 RESID 104 (K): CA 53.218 53.218 53.189 0.029 RESID 104 (K): CB 34.744 34.744 31.905 2.839 RESID 104 (K): H 8.279 8.279 8.120 0.159 RESID 105 (P): HA 4.299 4.299 4.486 -0.187 RESID 105 (P): C 175.001 175.001 175.778 -0.777 RESID 105 (P): CA 62.394 62.394 63.018 -0.624 RESID 105 (P): CB 34.095 34.095 32.199 1.896 RESID 106 (F): N 116.607 116.607 115.536 1.071 RESID 106 (F): HA 5.170 5.170 4.761 0.409 RESID 106 (F): C 175.221 175.221 174.426 0.795 RESID 106 (F): CA 53.435 53.435 55.783 -2.348 RESID 106 (F): CB 40.400 40.400 41.210 -0.810 RESID 106 (F): H 7.457 7.457 7.571 -0.114 RESID 107 (D): N 122.214 122.214 124.159 -1.945 RESID 107 (D): HA 4.832 4.832 4.801 0.031 RESID 107 (D): C 177.778 177.778 177.193 0.585 RESID 107 (D): CA 53.242 53.242 54.245 -1.003 RESID 107 (D): CB 42.597 42.597 41.184 1.413 RESID 107 (D): H 9.022 9.022 8.704 0.318 RESID 108 (I): N 127.706 127.706 125.974 1.732 RESID 108 (I): HA 3.965 3.965 3.757 0.208 RESID 108 (I): C 176.046 176.046 177.553 -1.507 RESID 108 (I): CA 62.989 62.989 65.124 -2.135 RESID 108 (I): CB 37.754 37.754 38.081 -0.327 RESID 108 (I): H 8.860 8.860 8.605 0.255 RESID 109 (D): N 120.058 120.058 119.032 1.026 RESID 109 (D): HA 4.388 4.388 4.405 -0.017 RESID 109 (D): C 179.786 179.786 178.924 0.862 RESID 109 (D): CA 57.494 57.494 57.784 -0.290 RESID 109 (D): CB 40.054 40.054 40.505 -0.451 RESID 109 (D): H 8.079 8.079 8.634 -0.555 RESID 110 (E): N 121.559 121.559 119.462 2.097 RESID 110 (E): HA 4.068 4.068 4.218 -0.150 RESID 110 (E): C 179.043 179.043 178.545 0.498 RESID 110 (E): CA 58.826 58.826 58.406 0.420 RESID 110 (E): CB 29.343 29.343 30.075 -0.731 RESID 110 (E): H 8.012 8.012 7.991 0.021 RESID 111 (A): N 122.267 122.267 123.688 -1.421 RESID 111 (A): HA 3.754 3.754 4.094 -0.340 RESID 111 (A): C 178.493 178.493 179.602 -1.109 RESID 111 (A): CA 55.172 55.172 55.486 -0.314 RESID 111 (A): CB 18.382 18.382 18.418 -0.036 RESID 111 (A): H 7.897 7.897 8.489 -0.592 RESID 112 (V): N 116.527 116.527 118.160 -1.633 RESID 112 (V): HA 3.167 3.167 3.577 -0.410 RESID 112 (V): C 177.201 177.201 177.831 -0.630 RESID 112 (V): CA 67.145 67.145 66.756 0.389 RESID 112 (V): CB 31.552 31.552 31.318 0.234 RESID 112 (V): H 8.018 8.018 8.294 -0.276 RESID 113 (A): N 119.895 119.895 121.122 -1.227 RESID 113 (A): HA 4.138 4.138 4.238 -0.100 RESID 113 (A): CA 54.832 54.832 54.478 0.354 RESID 113 (A): CB 17.872 17.872 18.572 -0.700 RESID 113 (A): H 7.673 7.673 7.446 0.227 RESID 114 (L): N 120.650 120.650 120.606 0.044 RESID 114 (L): HA 4.083 4.083 4.108 -0.025 RESID 114 (L): C 178.466 178.466 178.568 -0.102 RESID 114 (L): CA 58.020 58.020 57.770 0.250 RESID 114 (L): CB 41.833 41.833 42.075 -0.242 RESID 114 (L): H 7.840 7.840 7.839 0.001 RESID 115 (V): N 119.480 119.480 118.225 1.255 RESID 115 (V): HA 3.212 3.212 3.445 -0.233 RESID 115 (V): C 177.448 177.448 176.976 0.472 RESID 115 (V): CA 67.201 67.201 66.054 1.147 RESID 115 (V): CB 30.672 30.672 31.946 -1.274 RESID 115 (V): H 7.824 7.824 8.003 -0.179 RESID 116 (E): N 117.473 117.473 119.419 -1.946 RESID 116 (E): HA 3.789 3.789 3.944 -0.155 RESID 116 (E): C 179.566 179.566 178.665 0.901 RESID 116 (E): CA 59.930 59.930 59.368 0.562 RESID 116 (E): CB 29.096 29.096 29.403 -0.307 RESID 116 (E): H 8.465 8.465 7.576 0.889 RESID 117 (R): N 120.128 120.128 119.193 0.935 RESID 117 (R): HA 4.064 4.064 4.095 -0.031 RESID 117 (R): C 178.438 178.438 177.288 1.150 RESID 117 (R): CA 59.278 59.278 58.948 0.330 RESID 117 (R): CB 30.277 30.277 30.103 0.174 RESID 117 (R): H 8.012 8.012 7.717 0.295 RESID 118 (A): N 122.270 122.270 120.261 2.009 RESID 118 (A): HA 3.456 3.456 3.957 -0.501 RESID 118 (A): C 178.741 178.741 178.597 0.144 RESID 118 (A): CA 54.578 54.578 53.758 0.820 RESID 118 (A): CB 18.158 18.158 18.978 -0.820 RESID 118 (A): H 7.958 7.958 7.119 0.839 RESID 119 (I): N 115.269 115.269 118.142 -2.873 RESID 119 (I): HA 3.728 3.728 3.842 -0.114 RESID 119 (I): C 177.366 177.366 178.206 -0.840 RESID 119 (I): CA 63.669 63.669 64.968 -1.299 RESID 119 (I): CB 37.798 37.798 38.271 -0.473 RESID 119 (I): H 7.753 7.753 7.650 0.103 RESID 120 (S): N 115.135 115.135 115.010 0.125 RESID 120 (S): HA 4.275 4.275 4.136 0.139 RESID 120 (S): C 175.084 175.084 175.512 -0.428 RESID 120 (S): CA 59.816 59.816 60.939 -1.123 RESID 120 (S): CB 63.380 63.380 62.969 0.411 RESID 120 (S): H 7.816 7.816 8.189 -0.373 RESID 121 (H): N 119.908 119.908 117.481 2.427 RESID 121 (H): HA 4.422 4.422 4.171 0.251 RESID 121 (H): C 175.029 175.029 175.722 -0.693 RESID 121 (H): CA 57.236 57.236 58.490 -1.254 RESID 121 (H): CB 29.428 29.428 29.591 -0.163 RESID 121 (H): H 7.910 7.910 7.709 0.201 RESID 122 (Y): N 118.880 118.880 116.896 1.984 RESID 122 (Y): HA 4.426 4.426 4.499 -0.073 RESID 122 (Y): C 175.276 175.276 177.491 -2.215 RESID 122 (Y): CA 58.449 58.449 58.863 -0.414 RESID 122 (Y): CB 38.604 38.604 38.596 0.008 RESID 122 (Y): H 7.766 7.766 7.907 -0.141 RESID 123 (Q): N 121.479 121.479 119.125 2.354 RESID 123 (Q): HA 4.270 4.270 4.178 0.092 RESID 123 (Q): C 174.534 174.534 175.969 -1.435 RESID 123 (Q): CA 55.512 55.512 57.715 -2.203 RESID 123 (Q): CB 29.768 29.768 29.250 0.518 RESID 123 (Q): H 7.878 7.878 8.070 -0.192 N HA C CA CB H RESID 3 (R): 1.095 0.243 -0.442 -0.811 1.157 0.582 RESID 4 (G): 1.415 ----- -2.481 1.090 ----- 0.202 RESID 5 (I): -2.083 0.693 0.360 -1.245 -0.077 1.698 RESID 6 (V): 3.240 -0.233 -0.979 -0.670 1.208 0.874 RESID 7 (W): 0.184 1.001 -0.512 -1.385 0.422 -0.115 RESID 8 (V): 4.917 0.608 0.052 -0.981 -0.322 -0.634 RESID 9 (V): 3.240 0.355 -1.072 -0.887 0.763 0.418 RESID 10 (D): -1.305 -0.341 0.558 2.112 0.209 -0.164 RESID 11 (D): 9.058 -0.448 0.999 2.561 -0.343 0.403 RESID 12 (D): 2.392 -0.357 0.417 0.396 -2.867 1.582 RESID 13 (S): 5.975 -0.600 0.099 -0.320 -0.489 0.019 RESID 14 (S): 1.930 -0.017 -0.242 0.375 -0.208 -0.014 RESID 15 (I): 1.167 0.080 -0.038 -2.576 -0.689 -1.080 RESID 16 (R): -1.793 -0.547 -0.907 2.623 0.305 -0.043 RESID 17 (W): -5.367 0.052 ----- 0.161 -0.239 0.678 RESID 18 (V): -2.636 0.965 1.624 -0.522 -0.107 -0.505 RESID 19 (L): 2.482 -0.045 -1.154 0.428 0.181 0.546 RESID 20 (E): 0.829 -0.102 -0.171 1.428 -0.714 0.257 RESID 21 (R): -2.202 0.009 1.147 1.207 1.253 -0.329 RESID 22 (A): 0.501 0.014 0.948 -0.239 1.134 0.464 RESID 23 (L): 0.599 -0.273 -0.225 1.730 -2.204 1.333 RESID 24 (A): -0.447 0.599 4.451 0.277 -0.881 -0.018 RESID 25 (G): 1.574 ----- 0.182 1.446 ----- 0.056 RESID 26 (A): -1.574 -0.120 -0.332 0.254 -1.484 0.139 RESID 27 (G): -0.718 ----- 0.795 0.349 ----- -0.535 RESID 28 (L): 1.218 -0.299 -0.159 0.778 -2.115 0.498 RESID 29 (T): 0.374 -0.024 -0.802 -0.983 0.177 -0.020 RESID 30 (C): 3.550 0.270 -0.529 0.371 0.102 0.550 RESID 31 (T): 3.136 0.067 -0.786 0.374 0.880 0.202 RESID 32 (T): -2.383 0.562 -1.142 -1.714 0.839 0.075 RESID 33 (F): -6.181 -0.066 -0.964 0.342 1.013 0.130 RESID 34 (E): 2.718 -0.434 0.283 1.191 0.736 0.373 RESID 35 (N): -8.302 -0.109 -0.632 -1.101 0.197 -0.220 RESID 36 (G): -5.699 ----- -0.435 -0.564 ----- -0.194 RESID 37 (N): 2.782 -0.055 1.342 1.075 -0.517 -0.327 RESID 38 (E): 0.951 -0.159 1.915 0.865 0.454 0.022 RESID 39 (V): 0.283 -0.292 -0.766 -0.274 -0.898 -0.491 RESID 40 (L): -1.734 -0.035 1.570 -0.157 -0.406 -0.573 RESID 41 (A): -0.047 0.003 1.146 0.183 -0.028 -0.329 RESID 42 (A): 0.747 0.045 -0.093 0.578 1.065 0.428 RESID 43 (L): 0.543 1.220 -1.510 -1.928 1.499 0.245 RESID 44 (A): 0.035 0.019 0.319 0.464 0.152 -0.502 RESID 45 (S): -6.439 0.413 -3.175 -2.153 1.581 -0.420 RESID 46 (K): 6.105 -0.035 -2.858 -0.874 2.301 0.227 RESID 47 (T): -1.944 0.436 ----- -4.442 2.722 -0.091 RESID 48 (P): ----- -0.007 -2.347 -1.540 -1.246 ----- RESID 49 (D): -2.959 -0.337 0.548 1.827 0.242 0.368 RESID 50 (V): -2.984 -0.121 -1.294 -0.699 1.105 0.099 RESID 51 (L): 2.795 0.028 -2.072 0.057 0.263 -0.302 RESID 52 (L): 7.643 0.526 -0.477 -0.050 1.334 0.935 RESID 53 (S): -1.861 1.167 0.431 -1.949 2.224 0.783 RESID 54 (D): 3.859 0.528 0.355 1.110 0.329 -0.323 RESID 55 (I): 3.744 0.522 0.226 -0.425 3.545 0.469 RESID 56 (R): 3.264 0.143 0.097 -0.721 -1.163 0.101 RESID 57 (M): 2.773 0.062 ----- -0.671 1.068 0.196 RESID 58 (P): ----- -0.015 -0.605 -0.729 -0.125 ----- RESID 59 (G): 2.556 ----- -0.949 0.445 ----- 0.865 RESID 60 (M): -0.885 0.199 -2.473 -0.681 1.199 -0.047 RESID 61 (D): -1.915 0.271 -1.047 -1.830 -0.226 -0.179 RESID 62 (G): 4.079 ----- -0.322 1.070 ----- 0.531 RESID 63 (L): 1.397 -0.274 0.206 1.249 0.844 0.569 RESID 64 (A): -0.056 -0.010 1.359 -0.513 -0.090 -0.339 RESID 65 (L): 6.122 -0.330 -0.128 1.705 -1.042 0.259 RESID 66 (L): -1.398 -0.337 -0.133 1.918 0.288 0.377 RESID 67 (K): 0.334 -0.131 0.567 1.142 0.238 -0.331 RESID 68 (Q): 1.132 -0.220 1.449 0.888 -0.249 0.286 RESID 69 (I): -1.081 -0.455 -0.643 1.170 0.077 0.964 RESID 70 (K): -0.297 -0.207 0.458 -1.246 -0.793 0.381 RESID 71 (Q): -0.829 -0.211 -0.531 0.569 -0.570 0.198 RESID 72 (R): -0.764 -0.039 -0.086 -0.029 0.039 -0.890 RESID 73 (H): 1.276 -0.041 ----- -0.088 -0.156 0.433 RESID 74 (P): ----- 0.003 0.846 0.263 -0.056 ----- RESID 75 (M): 0.453 0.116 0.603 -0.554 -0.140 0.766 RESID 76 (L): 1.846 -0.377 ----- 1.464 0.735 0.261 RESID 77 (P): ----- -0.035 -0.247 0.321 -0.257 ----- RESID 78 (V): 0.877 0.698 0.207 -0.370 -1.162 0.142 RESID 79 (I): 7.094 -0.268 -0.085 -0.517 -1.896 0.785 RESID 80 (I): 0.884 0.545 -0.586 -1.352 0.625 -0.741 RESID 81 (M): -1.415 0.494 -0.416 -2.152 1.020 0.174 RESID 82 (T): -7.991 0.561 -0.609 -2.405 0.633 -0.516 RESID 83 (A): 6.661 0.952 ----- -0.816 1.367 1.274 RESID 84 (H): ----- 0.060 ----- 3.744 1.477 ----- RESID 85 (S): -3.078 0.024 -1.523 -1.730 0.024 -0.487 RESID 86 (D): -1.047 0.661 -2.369 -3.318 1.572 -0.323 RESID 87 (L): 3.248 0.118 -0.104 0.108 0.424 -0.303 RESID 88 (D): -0.872 -0.018 0.804 -0.533 -0.733 0.356 RESID 89 (A): 2.937 -0.261 0.541 -0.011 -0.520 0.609 RESID 90 (A): -0.217 -0.479 -0.920 0.499 0.028 0.455 RESID 91 (V): -0.583 -0.406 1.056 -1.653 0.037 -0.495 RESID 92 (S): 1.274 -0.248 0.372 0.838 -1.367 -0.338 RESID 93 (A): -0.742 -0.192 -0.557 -0.244 -0.407 0.263 RESID 94 (Y): -2.313 0.224 -0.103 -0.757 0.042 0.239 RESID 95 (Q): 3.932 0.007 0.409 0.514 0.322 0.293 RESID 96 (Q): -0.688 0.114 -0.121 -0.188 0.167 0.145 RESID 97 (G): 1.272 ----- 1.202 0.730 ----- 0.049 RESID 98 (A): 2.311 -0.022 0.344 2.139 -1.378 0.686 RESID 99 (F): 4.232 -0.080 ----- 1.779 -0.676 -0.557 RESID 100 (D): ----- 0.628 ----- -1.473 4.250 ----- RESID 101 (Y): -3.279 0.993 -1.459 -0.187 3.119 2.152 RESID 102 (L): 3.555 -0.315 ----- -0.699 0.879 0.705 RESID 103 (P): ----- 0.276 -0.236 -0.602 -1.112 ----- RESID 104 (K): -1.545 -0.397 ----- 0.029 2.839 0.159 RESID 105 (P): ----- -0.187 -0.777 -0.624 1.896 ----- RESID 106 (F): 1.071 0.409 0.795 -2.348 -0.810 -0.114 RESID 107 (D): -1.945 0.031 0.585 -1.003 1.413 0.318 RESID 108 (I): 1.732 0.208 -1.507 -2.135 -0.327 0.255 RESID 109 (D): 1.026 -0.017 0.862 -0.290 -0.451 -0.555 RESID 110 (E): 2.097 -0.150 0.498 0.420 -0.731 0.021 RESID 111 (A): -1.421 -0.340 -1.109 -0.314 -0.036 -0.592 RESID 112 (V): -1.633 -0.410 -0.630 0.389 0.234 -0.276 RESID 113 (A): -1.227 -0.100 ----- 0.354 -0.700 0.227 RESID 114 (L): 0.044 -0.025 -0.102 0.250 -0.242 0.001 RESID 115 (V): 1.255 -0.233 0.472 1.147 -1.274 -0.179 RESID 116 (E): -1.946 -0.155 0.901 0.562 -0.307 0.889 RESID 117 (R): 0.935 -0.031 1.150 0.330 0.174 0.295 RESID 118 (A): 2.009 -0.501 0.144 0.820 -0.820 0.839 RESID 119 (I): -2.873 -0.114 -0.840 -1.299 -0.473 0.103 RESID 120 (S): 0.125 0.139 -0.428 -1.123 0.411 -0.373 RESID 121 (H): 2.427 0.251 -0.693 -1.254 -0.163 0.201 RESID 122 (Y): 1.984 -0.073 -2.215 -0.414 0.008 -0.141 RESID 123 (Q): 2.354 0.092 -1.435 -2.203 0.518 -0.192 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 113 Average Difference: -0.539 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 129 Average Difference: -0.050 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 109 Average Difference: 0.173 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 122 Average Difference: 0.123 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 115 Average Difference: -0.206 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 113 Average Difference: -0.153 +/- 0.535 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 3.846 0.587 RESID 2 (Q): CA 55.564 55.564 56.774 -1.210 RESID 2 (Q): CB 29.600 29.600 27.224 2.376 RESID 3 (R): N 121.252 121.252 116.991 4.261 RESID 3 (R): HA 4.365 4.365 4.132 0.233 RESID 3 (R): C 175.634 175.634 176.049 -0.415 RESID 3 (R): CA 55.991 55.991 57.005 -1.014 RESID 3 (R): CB 31.297 31.297 30.074 1.223 RESID 3 (R): H 8.429 8.429 8.160 0.269 RESID 4 (G): N 107.663 107.663 107.730 -0.067 RESID 4 (G): C 171.041 171.041 173.272 -2.231 RESID 4 (G): CA 45.316 45.316 44.398 0.918 RESID 4 (G): H 7.963 7.963 7.654 0.309 RESID 5 (I): N 122.603 122.603 126.361 -3.758 RESID 5 (I): HA 4.699 4.699 4.026 0.673 RESID 5 (I): C 175.359 175.359 174.827 0.532 RESID 5 (I): CA 60.610 60.610 62.048 -1.438 RESID 5 (I): CB 39.576 39.576 38.827 0.749 RESID 5 (I): H 9.610 9.610 7.869 1.741 RESID 6 (V): N 127.905 127.905 126.690 1.215 RESID 6 (V): HA 4.812 4.812 4.960 -0.148 RESID 6 (V): C 174.204 174.204 175.466 -1.262 RESID 6 (V): CA 59.559 59.559 60.287 -0.728 RESID 6 (V): CB 34.526 34.526 33.774 0.752 RESID 6 (V): H 9.090 9.090 7.849 1.241 RESID 7 (W): N 127.467 127.467 128.332 -0.865 RESID 7 (W): HA 6.454 6.454 5.120 1.334 RESID 7 (W): C 175.056 175.056 175.307 -0.251 RESID 7 (W): CA 52.878 52.878 54.777 -1.899 RESID 7 (W): CB 33.134 33.134 30.923 2.211 RESID 7 (W): H 8.497 8.497 8.196 0.301 RESID 8 (V): N 122.068 122.068 122.057 0.011 RESID 8 (V): HA 5.086 5.086 4.656 0.430 RESID 8 (V): C 173.874 173.874 174.412 -0.538 RESID 8 (V): CA 60.486 60.486 60.868 -0.382 RESID 8 (V): CB 35.715 35.715 34.315 1.400 RESID 8 (V): H 8.583 8.583 9.006 -0.423 RESID 9 (V): N 127.733 127.733 122.463 5.270 RESID 9 (V): HA 4.961 4.961 4.292 0.669 RESID 9 (V): C 173.131 173.131 173.341 -0.210 RESID 9 (V): CA 59.675 59.675 61.205 -1.530 RESID 9 (V): CB 32.911 32.911 33.960 -1.049 RESID 9 (V): H 9.107 9.107 8.488 0.619 RESID 10 (D): N 124.306 124.306 126.469 -2.163 RESID 10 (D): HA 4.569 4.569 4.822 -0.253 RESID 10 (D): C 175.029 175.029 174.810 0.219 RESID 10 (D): CA 54.747 54.747 55.844 -1.097 RESID 10 (D): CB 44.109 44.109 42.053 2.056 RESID 10 (D): H 7.775 7.775 8.275 -0.500 RESID 11 (D): N 126.714 126.714 116.490 10.224 RESID 11 (D): HA 4.535 4.535 4.826 -0.291 RESID 11 (D): C 175.689 175.689 174.603 1.086 RESID 11 (D): CA 55.718 55.718 54.460 1.258 RESID 11 (D): CB 42.074 42.074 43.016 -0.942 RESID 11 (D): H 9.033 9.033 8.308 0.725 RESID 12 (D): N 121.877 121.877 120.637 1.240 RESID 12 (D): HA 4.646 4.646 4.903 -0.257 RESID 12 (D): C 177.036 177.036 176.891 0.145 RESID 12 (D): CA 53.303 53.303 54.049 -0.746 RESID 12 (D): CB 41.164 41.164 42.806 -1.642 RESID 12 (D): H 9.570 9.570 7.974 1.596 RESID 13 (S): N 123.799 123.799 118.062 5.737 RESID 13 (S): HA 3.761 3.761 4.375 -0.614 RESID 13 (S): C 176.156 176.156 176.214 -0.058 RESID 13 (S): CA 61.186 61.186 61.273 -0.087 RESID 13 (S): CB 62.749 62.749 63.534 -0.785 RESID 13 (S): H 8.850 8.850 8.877 -0.027 RESID 14 (S): N 119.123 119.123 117.417 1.706 RESID 14 (S): HA 4.361 4.361 4.382 -0.021 RESID 14 (S): C 176.404 176.404 176.791 -0.387 RESID 14 (S): CA 61.730 61.730 61.008 0.722 RESID 14 (S): CB 62.548 62.548 63.052 -0.504 RESID 14 (S): H 8.531 8.531 8.632 -0.101 RESID 15 (I): N 123.637 123.637 121.340 2.297 RESID 15 (I): HA 3.945 3.945 3.997 -0.052 RESID 15 (I): C 177.861 177.861 177.779 0.082 RESID 15 (I): CA 61.200 61.200 63.161 -1.962 RESID 15 (I): CB 35.886 35.886 37.136 -1.250 RESID 15 (I): H 7.206 7.206 8.034 -0.828 RESID 16 (R): N 116.694 116.694 118.719 -2.025 RESID 16 (R): HA 3.723 3.723 4.221 -0.498 RESID 16 (R): C 177.448 177.448 178.042 -0.594 RESID 16 (R): CA 61.573 61.573 58.770 2.803 RESID 16 (R): CB 30.447 30.447 29.688 0.759 RESID 16 (R): H 7.562 7.562 7.402 0.160 RESID 17 (W): N 116.848 116.848 123.573 -6.725 RESID 17 (W): HA 4.471 4.471 4.489 -0.018 RESID 17 (W): CA 60.440 60.440 61.087 -0.647 RESID 17 (W): CB 29.292 29.292 29.724 -0.432 RESID 17 (W): H 8.005 8.005 8.249 -0.244 RESID 18 (V): N 116.964 116.964 116.809 0.155 RESID 18 (V): HA 3.675 3.675 2.929 0.746 RESID 18 (V): C 179.181 179.181 177.310 1.871 RESID 18 (V): CA 65.708 65.708 65.809 -0.101 RESID 18 (V): CB 31.637 31.637 31.120 0.517 RESID 18 (V): H 8.110 8.110 7.765 0.345 RESID 19 (L): N 120.186 120.186 118.936 1.250 RESID 19 (L): HA 4.075 4.075 4.153 -0.078 RESID 19 (L): C 177.778 177.778 178.820 -1.042 RESID 19 (L): CA 57.822 57.822 57.118 0.704 RESID 19 (L): CB 41.781 41.781 41.827 -0.046 RESID 19 (L): H 8.073 8.073 7.534 0.539 RESID 20 (E): N 120.193 120.193 120.467 -0.274 RESID 20 (E): HA 3.941 3.941 3.888 0.053 RESID 20 (E): C 178.603 178.603 178.929 -0.326 RESID 20 (E): CA 60.610 60.610 59.926 0.684 RESID 20 (E): CB 29.088 29.088 29.783 -0.695 RESID 20 (E): H 8.387 8.387 8.254 0.133 RESID 21 (R): N 116.076 116.076 116.738 -0.662 RESID 21 (R): HA 3.893 3.893 4.048 -0.155 RESID 21 (R): C 179.676 179.676 178.008 1.668 RESID 21 (R): CA 58.449 58.449 58.709 -0.260 RESID 21 (R): CB 29.853 29.853 29.240 0.613 RESID 21 (R): H 7.602 7.602 8.320 -0.718 RESID 22 (A): N 122.405 122.405 122.818 -0.413 RESID 22 (A): HA 4.097 4.097 4.095 0.002 RESID 22 (A): C 180.501 180.501 178.837 1.664 RESID 22 (A): CA 54.578 54.578 54.287 0.291 RESID 22 (A): CB 19.232 19.232 18.209 1.023 RESID 22 (A): H 7.992 7.992 7.420 0.572 RESID 23 (L): N 118.026 118.026 117.798 0.228 RESID 23 (L): HA 4.001 4.001 4.239 -0.238 RESID 23 (L): C 178.878 178.878 179.083 -0.205 RESID 23 (L): CA 57.721 57.721 56.829 0.892 RESID 23 (L): CB 39.655 39.655 42.025 -2.370 RESID 23 (L): H 8.825 8.825 7.581 1.244 RESID 24 (A): N 122.159 122.159 122.479 -0.320 RESID 24 (A): HA 4.633 4.633 3.986 0.647 RESID 24 (A): C 183.141 183.141 179.381 3.760 RESID 24 (A): CA 54.747 54.747 54.858 -0.111 RESID 24 (A): CB 17.702 17.702 18.400 -0.698 RESID 24 (A): H 8.125 8.125 7.807 0.318 RESID 25 (G): N 106.891 106.891 103.831 3.060 RESID 25 (G): C 174.286 174.286 174.573 -0.287 RESID 25 (G): CA 46.421 46.421 45.150 1.271 RESID 25 (G): H 7.870 7.870 7.762 0.108 RESID 26 (A): N 121.819 121.819 123.192 -1.373 RESID 26 (A): HA 4.499 4.499 4.369 0.130 RESID 26 (A): C 176.953 176.953 176.937 0.016 RESID 26 (A): CA 51.519 51.519 51.893 -0.374 RESID 26 (A): CB 18.722 18.722 20.382 -1.660 RESID 26 (A): H 7.285 7.285 7.498 -0.213 RESID 27 (G): N 106.197 106.197 106.259 -0.062 RESID 27 (G): C 173.956 173.956 173.267 0.689 RESID 27 (G): CA 45.316 45.316 45.137 0.179 RESID 27 (G): H 7.824 7.824 7.989 -0.165 RESID 28 (L): N 120.291 120.291 117.654 2.637 RESID 28 (L): HA 4.575 4.575 4.805 -0.230 RESID 28 (L): C 175.881 175.881 176.477 -0.596 RESID 28 (L): CA 53.643 53.643 52.498 1.145 RESID 28 (L): CB 42.485 42.485 43.807 -1.322 RESID 28 (L): H 7.678 7.678 7.557 0.121 RESID 29 (T): N 118.040 118.040 117.577 0.463 RESID 29 (T): HA 4.335 4.335 4.191 0.144 RESID 29 (T): C 173.186 173.186 173.907 -0.721 RESID 29 (T): CA 62.479 62.479 64.216 -1.736 RESID 29 (T): CB 69.465 69.465 69.400 0.065 RESID 29 (T): H 8.527 8.527 8.527 0.000 RESID 30 (C): N 128.387 128.387 121.271 7.116 RESID 30 (C): HA 5.943 5.943 5.487 0.456 RESID 30 (C): C 173.846 173.846 174.003 -0.157 RESID 30 (C): CA 56.362 56.362 56.774 -0.412 RESID 30 (C): CB 29.480 29.480 30.729 -1.249 RESID 30 (C): H 8.968 8.968 8.361 0.607 RESID 31 (T): N 126.481 126.481 123.310 3.171 RESID 31 (T): HA 4.433 4.433 4.485 -0.052 RESID 31 (T): C 172.609 172.609 173.710 -1.101 RESID 31 (T): CA 61.951 61.951 61.971 -0.020 RESID 31 (T): CB 70.567 70.567 70.403 0.164 RESID 31 (T): H 8.614 8.614 8.435 0.179 RESID 32 (T): N 116.418 116.418 118.539 -2.121 RESID 32 (T): HA 5.330 5.330 5.139 0.191 RESID 32 (T): C 172.306 172.306 173.231 -0.925 RESID 32 (T): CA 59.173 59.173 60.366 -1.193 RESID 32 (T): CB 70.917 70.917 70.056 0.861 RESID 32 (T): H 8.299 8.299 8.325 -0.026 RESID 33 (F): N 118.067 118.067 125.071 -7.004 RESID 33 (F): HA 4.643 4.643 4.542 0.101 RESID 33 (F): C 174.341 174.341 175.827 -1.486 RESID 33 (F): CA 56.532 56.532 59.175 -2.643 RESID 33 (F): CB 43.309 43.309 40.358 2.951 RESID 33 (F): H 8.890 8.890 8.578 0.312 RESID 34 (E): N 118.499 118.499 110.845 7.654 RESID 34 (E): HA 4.354 4.354 4.293 0.061 RESID 34 (E): C 175.414 175.414 174.610 0.804 RESID 34 (E): CA 56.692 56.692 56.703 -0.011 RESID 34 (E): CB 31.467 31.467 30.276 1.191 RESID 34 (E): H 9.023 9.023 8.552 0.471 RESID 35 (N): N 109.907 109.907 118.133 -8.226 RESID 35 (N): HA 4.781 4.781 5.048 -0.267 RESID 35 (N): C 175.139 175.139 176.765 -1.626 RESID 35 (N): CA 52.146 52.146 52.419 -0.273 RESID 35 (N): CB 41.323 41.323 41.615 -0.292 RESID 35 (N): H 7.401 7.401 7.925 -0.524 RESID 36 (G): N 106.739 106.739 110.481 -3.742 RESID 36 (G): C 174.616 174.616 175.252 -0.636 RESID 36 (G): CA 47.016 47.016 47.273 -0.257 RESID 36 (G): H 8.877 8.877 8.690 0.187 RESID 37 (N): N 120.462 120.462 118.185 2.277 RESID 37 (N): HA 4.362 4.362 4.493 -0.131 RESID 37 (N): C 178.686 178.686 176.848 1.838 RESID 37 (N): CA 56.532 56.532 55.277 1.255 RESID 37 (N): CB 37.584 37.584 38.171 -0.587 RESID 37 (N): H 8.366 8.366 8.419 -0.053 RESID 38 (E): N 119.360 119.360 117.823 1.537 RESID 38 (E): HA 4.070 4.070 4.241 -0.171 RESID 38 (E): C 179.263 179.263 177.621 1.642 RESID 38 (E): CA 58.632 58.632 57.339 1.293 RESID 38 (E): CB 30.532 30.532 29.431 1.101 RESID 38 (E): H 7.990 7.990 7.681 0.309 RESID 39 (V): N 119.259 119.259 118.961 0.298 RESID 39 (V): HA 2.768 2.768 3.270 -0.502 RESID 39 (V): C 176.431 176.431 177.368 -0.937 RESID 39 (V): CA 64.943 64.943 63.366 1.577 RESID 39 (V): CB 31.075 31.075 31.616 -0.541 RESID 39 (V): H 6.883 6.883 7.721 -0.838 RESID 40 (L): N 119.627 119.627 121.656 -2.029 RESID 40 (L): HA 3.927 3.927 4.015 -0.088 RESID 40 (L): C 179.538 179.538 178.135 1.403 RESID 40 (L): CA 57.940 57.940 58.300 -0.360 RESID 40 (L): CB 41.068 41.068 41.213 -0.145 RESID 40 (L): H 7.692 7.692 7.764 -0.072 RESID 41 (A): N 120.051 120.051 120.273 -0.222 RESID 41 (A): HA 4.140 4.140 4.180 -0.040 RESID 41 (A): C 180.528 180.528 178.493 2.035 RESID 41 (A): CA 54.650 54.650 54.331 0.319 RESID 41 (A): CB 17.866 17.866 18.031 -0.165 RESID 41 (A): H 7.553 7.553 7.780 -0.227 RESID 42 (A): N 122.731 122.731 121.072 1.659 RESID 42 (A): HA 4.199 4.199 4.204 -0.005 RESID 42 (A): C 180.198 180.198 180.354 -0.156 RESID 42 (A): CA 55.032 55.032 54.417 0.615 RESID 42 (A): CB 19.399 19.399 18.262 1.137 RESID 42 (A): H 7.604 7.604 7.105 0.499 RESID 43 (L): N 119.131 119.131 119.176 -0.045 RESID 43 (L): HA 5.206 5.206 4.037 1.169 RESID 43 (L): C 177.421 177.421 178.839 -1.418 RESID 43 (L): CA 55.545 55.545 57.468 -1.923 RESID 43 (L): CB 42.604 42.604 41.184 1.421 RESID 43 (L): H 8.288 8.288 8.324 -0.036 RESID 44 (A): N 119.065 119.065 117.138 1.927 RESID 44 (A): HA 4.229 4.229 4.184 0.045 RESID 44 (A): C 178.686 178.686 178.252 0.434 RESID 44 (A): CA 54.238 54.238 53.808 0.430 RESID 44 (A): CB 18.516 18.516 18.319 0.198 RESID 44 (A): H 7.302 7.302 7.870 -0.568 RESID 45 (S): N 108.656 108.656 114.666 -6.010 RESID 45 (S): HA 4.742 4.742 4.410 0.332 RESID 45 (S): C 173.296 173.296 175.940 -2.644 RESID 45 (S): CA 58.656 58.656 61.085 -2.429 RESID 45 (S): CB 65.407 65.407 63.877 1.530 RESID 45 (S): H 7.728 7.728 8.112 -0.384 RESID 46 (K): N 123.016 123.016 116.719 6.297 RESID 46 (K): HA 4.586 4.586 4.654 -0.068 RESID 46 (K): C 172.719 172.719 175.716 -2.997 RESID 46 (K): CA 55.512 55.512 56.331 -0.819 RESID 46 (K): CB 36.225 36.225 34.124 2.101 RESID 46 (K): H 8.101 8.101 7.998 0.103 RESID 47 (T): N 111.780 111.780 112.680 -0.900 RESID 47 (T): HA 4.282 4.282 3.997 0.285 RESID 47 (T): CA 57.806 57.806 62.109 -4.303 RESID 47 (T): CB 70.594 70.594 67.558 3.035 RESID 47 (T): H 7.677 7.677 7.700 -0.023 RESID 48 (P): HA 3.905 3.905 4.204 -0.299 RESID 48 (P): C 172.966 172.966 175.555 -2.589 RESID 48 (P): CA 60.865 60.865 62.400 -1.535 RESID 48 (P): CB 30.277 30.277 31.959 -1.682 RESID 49 (D): N 115.035 115.035 117.503 -2.468 RESID 49 (D): HA 4.444 4.444 4.813 -0.369 RESID 49 (D): C 175.634 175.634 175.702 -0.068 RESID 49 (D): CA 56.447 56.447 54.312 2.135 RESID 49 (D): CB 42.512 42.512 43.105 -0.593 RESID 49 (D): H 8.502 8.502 7.933 0.569 RESID 50 (V): N 112.082 112.082 117.116 -5.034 RESID 50 (V): HA 4.280 4.280 4.661 -0.381 RESID 50 (V): C 171.454 171.454 172.992 -1.538 RESID 50 (V): CA 60.562 60.562 61.355 -0.793 RESID 50 (V): CB 34.636 34.636 34.340 0.296 RESID 50 (V): H 7.173 7.173 7.197 -0.024 RESID 51 (L): N 128.247 128.247 125.545 2.702 RESID 51 (L): HA 5.319 5.319 5.133 0.186 RESID 51 (L): C 173.104 173.104 175.017 -1.913 RESID 51 (L): CA 53.218 53.218 53.540 -0.322 RESID 51 (L): CB 46.506 46.506 46.689 -0.183 RESID 51 (L): H 8.059 8.059 8.009 0.050 RESID 52 (L): N 128.407 128.407 119.861 8.546 RESID 52 (L): HA 5.501 5.501 5.028 0.473 RESID 52 (L): C 175.414 175.414 176.176 -0.762 RESID 52 (L): CA 54.323 54.323 54.283 0.040 RESID 52 (L): CB 44.521 44.521 41.888 2.633 RESID 52 (L): H 9.242 9.242 8.066 1.176 RESID 53 (S): N 114.946 114.946 116.544 -1.598 RESID 53 (S): HA 5.595 5.595 4.472 1.123 RESID 53 (S): C 174.644 174.644 174.142 0.502 RESID 53 (S): CA 55.954 55.954 58.991 -3.037 RESID 53 (S): CB 66.473 66.473 63.668 2.805 RESID 53 (S): H 8.695 8.695 7.979 0.716 RESID 54 (D): N 128.341 128.341 122.080 6.261 RESID 54 (D): HA 5.325 5.325 5.068 0.257 RESID 54 (D): C 176.816 176.816 175.678 1.138 RESID 54 (D): CA 54.493 54.493 53.212 1.281 RESID 54 (D): CB 42.328 42.328 44.139 -1.811 RESID 54 (D): H 7.886 7.886 7.932 -0.046 RESID 55 (I): N 121.229 121.229 122.114 -0.885 RESID 55 (I): HA 4.185 4.185 4.314 -0.129 RESID 55 (I): C 175.084 175.084 174.148 0.936 RESID 55 (I): CA 61.542 61.542 60.698 0.844 RESID 55 (I): CB 39.029 39.029 38.447 0.582 RESID 55 (I): H 8.722 8.722 8.298 0.424 RESID 56 (R): N 124.188 124.188 122.239 1.949 RESID 56 (R): HA 4.505 4.505 4.513 -0.008 RESID 56 (R): C 175.661 175.661 174.609 1.052 RESID 56 (R): CA 55.441 55.441 56.086 -0.645 RESID 56 (R): CB 30.362 30.362 29.586 0.776 RESID 56 (R): H 8.499 8.499 8.632 -0.133 RESID 57 (M): N 122.581 122.581 117.539 5.042 RESID 57 (M): HA 4.821 4.821 5.040 -0.219 RESID 57 (M): CA 53.132 53.132 52.327 0.805 RESID 57 (M): CB 33.445 33.445 33.950 -0.505 RESID 57 (M): H 7.956 7.956 7.788 0.168 RESID 58 (P): HA 4.393 4.393 4.452 -0.059 RESID 58 (P): C 177.806 177.806 178.362 -0.556 RESID 58 (P): CA 63.499 63.499 63.432 0.067 RESID 58 (P): CB 31.807 31.807 32.214 -0.407 RESID 59 (G): N 111.082 111.082 109.376 1.706 RESID 59 (G): C 173.626 173.626 174.345 -0.719 RESID 59 (G): CA 45.590 45.590 45.774 -0.184 RESID 59 (G): H 8.653 8.653 8.458 0.195 RESID 60 (M): N 120.052 120.052 125.015 -4.963 RESID 60 (M): HA 4.525 4.525 4.448 0.077 RESID 60 (M): C 173.956 173.956 174.914 -0.958 RESID 60 (M): CA 55.047 55.047 55.571 -0.524 RESID 60 (M): CB 34.506 34.506 33.110 1.396 RESID 60 (M): H 7.968 7.968 8.029 -0.061 RESID 61 (D): N 121.306 121.306 123.371 -2.065 RESID 61 (D): HA 4.704 4.704 4.814 -0.110 RESID 61 (D): C 176.761 176.761 177.006 -0.245 RESID 61 (D): CA 53.729 53.729 53.943 -0.214 RESID 61 (D): CB 41.069 41.069 40.720 0.349 RESID 61 (D): H 8.379 8.379 8.647 -0.268 RESID 62 (G): N 110.874 110.874 109.384 1.490 RESID 62 (G): C 175.194 175.194 176.385 -1.191 RESID 62 (G): CA 47.101 47.101 46.444 0.657 RESID 62 (G): H 8.707 8.707 8.162 0.545 RESID 63 (L): N 121.299 121.299 123.881 -2.582 RESID 63 (L): HA 4.177 4.177 4.027 0.150 RESID 63 (L): C 178.356 178.356 178.399 -0.043 RESID 63 (L): CA 56.878 56.878 57.752 -0.874 RESID 63 (L): CB 41.238 41.238 40.890 0.348 RESID 63 (L): H 8.045 8.045 8.235 -0.190 RESID 64 (A): N 122.741 122.741 121.500 1.241 RESID 64 (A): HA 4.062 4.062 4.109 -0.047 RESID 64 (A): C 180.556 180.556 179.177 1.379 RESID 64 (A): CA 54.615 54.615 54.725 -0.110 RESID 64 (A): CB 18.000 18.000 17.948 0.052 RESID 64 (A): H 7.859 7.859 8.252 -0.393 RESID 65 (L): N 120.287 120.287 116.623 3.664 RESID 65 (L): HA 4.062 4.062 4.529 -0.467 RESID 65 (L): C 178.191 178.191 179.069 -0.878 RESID 65 (L): CA 58.019 58.019 56.682 1.337 RESID 65 (L): CB 41.238 41.238 42.528 -1.290 RESID 65 (L): H 8.022 8.022 7.645 0.377 RESID 66 (L): N 118.738 118.738 123.103 -4.365 RESID 66 (L): HA 3.858 3.858 4.064 -0.206 RESID 66 (L): C 178.631 178.631 178.699 -0.068 RESID 66 (L): CA 58.346 58.346 57.630 0.716 RESID 66 (L): CB 41.238 41.238 40.758 0.480 RESID 66 (L): H 8.101 8.101 8.804 -0.703 RESID 67 (K): N 117.842 117.842 117.645 0.197 RESID 67 (K): HA 3.982 3.982 4.013 -0.031 RESID 67 (K): C 179.263 179.263 179.433 -0.170 RESID 67 (K): CA 59.797 59.797 58.861 0.936 RESID 67 (K): CB 32.207 32.207 32.078 0.129 RESID 67 (K): H 8.010 8.010 7.890 0.120 RESID 68 (Q): N 118.875 118.875 118.614 0.261 RESID 68 (Q): HA 4.056 4.056 4.165 -0.109 RESID 68 (Q): C 179.071 179.071 178.117 0.954 RESID 68 (Q): CA 59.073 59.073 58.786 0.287 RESID 68 (Q): CB 28.611 28.611 28.936 -0.325 RESID 68 (Q): H 7.809 7.809 7.950 -0.141 RESID 69 (I): N 120.377 120.377 118.943 1.434 RESID 69 (I): HA 3.530 3.530 3.901 -0.371 RESID 69 (I): C 177.421 177.421 178.471 -1.050 RESID 69 (I): CA 65.878 65.878 64.975 0.903 RESID 69 (I): CB 37.584 37.584 37.627 -0.043 RESID 69 (I): H 8.481 8.481 7.830 0.651 RESID 70 (K): N 117.873 117.873 118.045 -0.172 RESID 70 (K): HA 3.960 3.960 4.109 -0.149 RESID 70 (K): C 178.053 178.053 178.545 -0.492 RESID 70 (K): CA 57.088 57.088 59.412 -2.324 RESID 70 (K): CB 31.212 31.212 32.281 -1.069 RESID 70 (K): H 8.220 8.220 7.756 0.464 RESID 71 (Q): N 116.315 116.315 118.898 -2.583 RESID 71 (Q): HA 3.992 3.992 4.127 -0.135 RESID 71 (Q): C 177.366 177.366 178.040 -0.674 RESID 71 (Q): CA 58.190 58.190 58.523 -0.333 RESID 71 (Q): CB 28.665 28.665 28.686 -0.021 RESID 71 (Q): H 7.601 7.601 7.590 0.011 RESID 72 (R): N 116.530 116.530 118.151 -1.621 RESID 72 (R): HA 4.030 4.030 3.997 0.033 RESID 72 (R): C 175.826 175.826 176.899 -1.073 RESID 72 (R): CA 57.222 57.222 58.307 -1.085 RESID 72 (R): CB 31.802 31.802 30.724 1.078 RESID 72 (R): H 7.301 7.301 8.041 -0.740 RESID 73 (H): N 116.755 116.755 116.178 0.577 RESID 73 (H): HA 4.960 4.960 5.003 -0.043 RESID 73 (H): CA 53.218 53.218 53.110 0.108 RESID 73 (H): CB 30.562 30.562 29.599 0.963 RESID 73 (H): H 8.331 8.331 7.742 0.589 RESID 74 (P): HA 4.499 4.499 4.474 0.025 RESID 74 (P): C 178.466 178.466 176.891 1.575 RESID 74 (P): CA 65.113 65.113 64.213 0.900 RESID 74 (P): CB 32.095 32.095 32.075 0.021 RESID 75 (M): N 114.814 114.814 116.952 -2.138 RESID 75 (M): HA 4.567 4.567 4.642 -0.075 RESID 75 (M): C 176.046 176.046 174.659 1.387 RESID 75 (M): CA 54.266 54.266 54.961 -0.695 RESID 75 (M): CB 31.288 31.288 33.516 -2.228 RESID 75 (M): H 8.623 8.623 7.939 0.684 RESID 76 (L): N 125.533 125.533 123.508 2.025 RESID 76 (L): HA 4.305 4.305 4.787 -0.482 RESID 76 (L): CA 53.112 53.112 51.042 2.070 RESID 76 (L): CB 43.685 43.685 43.441 0.244 RESID 76 (L): H 7.337 7.337 7.348 -0.011 RESID 77 (P): HA 4.446 4.446 4.505 -0.059 RESID 77 (P): C 174.974 174.974 175.328 -0.354 RESID 77 (P): CA 62.827 62.827 62.570 0.257 RESID 77 (P): CB 31.722 31.722 32.556 -0.834 RESID 78 (V): N 123.779 123.779 120.342 3.437 RESID 78 (V): HA 5.024 5.024 4.888 0.136 RESID 78 (V): C 175.441 175.441 175.716 -0.275 RESID 78 (V): CA 60.193 60.193 61.325 -1.132 RESID 78 (V): CB 34.294 34.294 36.407 -2.113 RESID 78 (V): H 8.317 8.317 8.391 -0.074 RESID 79 (I): N 128.334 128.334 124.601 3.733 RESID 79 (I): HA 4.481 4.481 4.769 -0.288 RESID 79 (I): C 174.479 174.479 174.984 -0.505 RESID 79 (I): CA 59.522 59.522 60.186 -0.664 RESID 79 (I): CB 39.963 39.963 41.932 -1.969 RESID 79 (I): H 9.292 9.292 8.913 0.379 RESID 80 (I): N 127.023 127.023 126.051 0.972 RESID 80 (I): HA 4.859 4.859 4.568 0.291 RESID 80 (I): C 175.029 175.029 175.485 -0.456 RESID 80 (I): CA 58.157 58.157 59.692 -1.535 RESID 80 (I): CB 37.944 37.944 38.806 -0.862 RESID 80 (I): H 7.938 7.938 8.811 -0.873 RESID 81 (M): N 127.255 127.255 124.796 2.459 RESID 81 (M): HA 5.521 5.521 5.468 0.053 RESID 81 (M): C 174.534 174.534 175.725 -1.191 RESID 81 (M): CA 53.513 53.513 54.996 -1.483 RESID 81 (M): CB 35.483 35.483 35.359 0.124 RESID 81 (M): H 8.801 8.801 8.126 0.675 RESID 82 (T): N 112.857 112.857 116.851 -3.994 RESID 82 (T): HA 4.914 4.914 4.535 0.379 RESID 82 (T): C 172.581 172.581 174.544 -1.963 RESID 82 (T): CA 59.561 59.561 63.768 -4.207 RESID 82 (T): CB 69.989 69.989 69.501 0.488 RESID 82 (T): H 7.623 7.623 8.543 -0.920 RESID 83 (A): N 129.541 129.541 122.843 6.698 RESID 83 (A): HA 4.708 4.708 3.966 0.742 RESID 83 (A): CA 52.538 52.538 54.097 -1.559 RESID 83 (A): CB 19.147 19.147 16.982 2.165 RESID 83 (A): H 9.149 9.149 8.233 0.916 RESID 84 (H): HA 4.272 4.272 4.479 -0.207 RESID 84 (H): CA 59.700 59.700 54.923 4.777 RESID 84 (H): CB 30.018 30.018 29.555 0.463 RESID 85 (S): N 112.633 112.633 115.065 -2.432 RESID 85 (S): HA 4.198 4.198 4.005 0.193 RESID 85 (S): C 174.506 174.506 173.291 1.215 RESID 85 (S): CA 59.823 59.823 60.802 -0.979 RESID 85 (S): CB 62.693 62.693 62.729 -0.036 RESID 85 (S): H 8.224 8.224 8.539 -0.315 RESID 86 (D): N 120.886 120.886 124.418 -3.532 RESID 86 (D): HA 4.936 4.936 4.408 0.528 RESID 86 (D): C 175.881 175.881 176.694 -0.813 RESID 86 (D): CA 53.934 53.934 55.621 -1.687 RESID 86 (D): CB 42.003 42.003 40.987 1.016 RESID 86 (D): H 7.608 7.608 8.097 -0.489 RESID 87 (L): N 121.913 121.913 121.547 0.366 RESID 87 (L): HA 3.919 3.919 3.800 0.119 RESID 87 (L): C 177.586 177.586 177.758 -0.172 RESID 87 (L): CA 57.837 57.837 58.188 -0.350 RESID 87 (L): CB 42.315 42.315 41.784 0.531 RESID 87 (L): H 7.498 7.498 7.454 0.044 RESID 88 (D): N 117.621 117.621 118.366 -0.745 RESID 88 (D): HA 4.272 4.272 4.180 0.092 RESID 88 (D): C 178.246 178.246 177.586 0.660 RESID 88 (D): CA 56.810 56.810 57.339 -0.529 RESID 88 (D): CB 40.134 40.134 40.518 -0.384 RESID 88 (D): H 8.322 8.322 8.789 -0.467 RESID 89 (A): N 122.874 122.874 120.450 2.424 RESID 89 (A): HA 4.094 4.094 4.339 -0.245 RESID 89 (A): C 179.346 179.346 179.265 0.081 RESID 89 (A): CA 54.153 54.153 54.175 -0.022 RESID 89 (A): CB 18.261 18.261 18.592 -0.331 RESID 89 (A): H 7.838 7.838 7.341 0.497 RESID 90 (A): N 121.673 121.673 121.627 0.046 RESID 90 (A): HA 3.933 3.933 4.127 -0.194 RESID 90 (A): C 178.686 178.686 180.248 -1.562 RESID 90 (A): CA 54.663 54.663 54.707 -0.044 RESID 90 (A): CB 18.382 18.382 18.093 0.289 RESID 90 (A): H 7.896 7.896 7.680 0.216 RESID 91 (V): N 117.749 117.749 119.856 -2.107 RESID 91 (V): HA 3.612 3.612 3.994 -0.382 RESID 91 (V): C 178.411 178.411 177.970 0.441 RESID 91 (V): CA 65.181 65.181 66.184 -1.003 RESID 91 (V): CB 31.637 31.637 31.469 0.168 RESID 91 (V): H 8.098 8.098 8.441 -0.343 RESID 92 (S): N 114.942 114.942 113.395 1.547 RESID 92 (S): HA 4.231 4.231 4.388 -0.157 RESID 92 (S): C 175.826 175.826 175.339 0.487 RESID 92 (S): CA 60.649 60.649 60.213 0.436 RESID 92 (S): CB 63.063 63.063 63.628 -0.565 RESID 92 (S): H 7.825 7.825 8.035 -0.210 RESID 93 (A): N 122.580 122.580 123.351 -0.771 RESID 93 (A): HA 4.057 4.057 4.331 -0.274 RESID 93 (A): C 178.906 178.906 179.439 -0.533 RESID 93 (A): CA 54.317 54.317 54.156 0.161 RESID 93 (A): CB 18.297 18.297 18.835 -0.538 RESID 93 (A): H 7.861 7.861 8.236 -0.375 RESID 94 (Y): N 118.447 118.447 120.404 -1.957 RESID 94 (Y): HA 4.492 4.492 4.292 0.200 RESID 94 (Y): C 177.393 177.393 177.153 0.240 RESID 94 (Y): CA 59.251 59.251 60.054 -0.803 RESID 94 (Y): CB 38.434 38.434 38.513 -0.079 RESID 94 (Y): H 8.150 8.150 7.882 0.268 RESID 95 (Q): N 119.787 119.787 115.598 4.189 RESID 95 (Q): HA 4.043 4.043 4.053 -0.010 RESID 95 (Q): C 176.981 176.981 176.429 0.552 RESID 95 (Q): CA 57.466 57.466 57.194 0.272 RESID 95 (Q): CB 28.089 28.089 27.729 0.360 RESID 95 (Q): H 8.271 8.271 8.143 0.128 RESID 96 (Q): N 117.878 117.878 118.408 -0.530 RESID 96 (Q): HA 4.345 4.345 4.241 0.104 RESID 96 (Q): C 175.854 175.854 176.494 -0.640 RESID 96 (Q): CA 56.171 56.171 56.183 -0.012 RESID 96 (Q): CB 28.475 28.475 28.001 0.474 RESID 96 (Q): H 7.944 7.944 7.680 0.264 RESID 97 (G): N 106.670 106.670 105.822 0.848 RESID 97 (G): C 174.231 174.231 173.135 1.096 RESID 97 (G): CA 45.486 45.486 44.717 0.769 RESID 97 (G): H 7.949 7.949 8.140 -0.191 RESID 98 (A): N 122.898 122.898 121.782 1.116 RESID 98 (A): HA 4.375 4.375 4.456 -0.081 RESID 98 (A): C 175.991 175.991 175.444 0.547 RESID 98 (A): CA 52.168 52.168 50.143 2.025 RESID 98 (A): CB 18.969 18.969 20.337 -1.367 RESID 98 (A): H 7.808 7.808 7.158 0.650 RESID 99 (F): N 123.484 123.484 118.475 5.009 RESID 99 (F): HA 4.350 4.350 4.534 -0.184 RESID 99 (F): CA 59.456 59.456 57.235 2.221 RESID 99 (F): CB 40.440 40.440 41.661 -1.221 RESID 99 (F): H 7.704 7.704 8.228 -0.524 RESID 100 (D): HA 4.504 4.504 3.897 0.607 RESID 100 (D): CA 52.482 52.482 54.233 -1.751 RESID 100 (D): CB 44.200 44.200 40.330 3.870 RESID 101 (Y): N 118.148 118.148 120.865 -2.717 RESID 101 (Y): HA 5.448 5.448 4.507 0.941 RESID 101 (Y): C 173.159 173.159 174.346 -1.187 RESID 101 (Y): CA 55.987 55.987 56.707 -0.720 RESID 101 (Y): CB 41.898 41.898 39.093 2.805 RESID 101 (Y): H 9.546 9.546 7.272 2.274 RESID 102 (L): N 124.100 124.100 120.330 3.770 RESID 102 (L): HA 4.720 4.720 5.070 -0.350 RESID 102 (L): CA 50.499 50.499 51.552 -1.053 RESID 102 (L): CB 45.061 45.061 45.571 -0.510 RESID 102 (L): H 8.901 8.901 8.716 0.185 RESID 103 (P): HA 4.893 4.893 4.583 0.310 RESID 103 (P): C 175.524 175.524 175.826 -0.302 RESID 103 (P): CA 61.885 61.885 62.902 -1.017 RESID 103 (P): CB 31.807 31.807 32.558 -0.751 RESID 104 (K): N 118.848 118.848 120.659 -1.811 RESID 104 (K): HA 4.513 4.513 4.904 -0.391 RESID 104 (K): CA 53.218 53.218 52.576 0.642 RESID 104 (K): CB 34.744 34.744 32.345 2.399 RESID 104 (K): H 8.279 8.279 8.062 0.217 RESID 105 (P): HA 4.299 4.299 4.263 0.036 RESID 105 (P): C 175.001 175.001 175.865 -0.864 RESID 105 (P): CA 62.394 62.394 62.650 -0.256 RESID 105 (P): CB 34.095 34.095 32.065 2.030 RESID 106 (F): N 116.607 116.607 114.907 1.700 RESID 106 (F): HA 5.170 5.170 4.719 0.451 RESID 106 (F): C 175.221 175.221 174.272 0.949 RESID 106 (F): CA 53.435 53.435 56.117 -2.682 RESID 106 (F): CB 40.400 40.400 40.016 0.384 RESID 106 (F): H 7.457 7.457 7.573 -0.116 RESID 107 (D): N 122.214 122.214 122.113 0.101 RESID 107 (D): HA 4.832 4.832 5.105 -0.273 RESID 107 (D): C 177.778 177.778 177.130 0.648 RESID 107 (D): CA 53.242 53.242 53.220 0.022 RESID 107 (D): CB 42.597 42.597 41.422 1.175 RESID 107 (D): H 9.022 9.022 8.614 0.408 RESID 108 (I): N 127.706 127.706 124.960 2.746 RESID 108 (I): HA 3.965 3.965 3.765 0.200 RESID 108 (I): C 176.046 176.046 177.359 -1.313 RESID 108 (I): CA 62.989 62.989 64.618 -1.629 RESID 108 (I): CB 37.754 37.754 38.151 -0.397 RESID 108 (I): H 8.860 8.860 8.769 0.091 RESID 109 (D): N 120.058 120.058 119.423 0.635 RESID 109 (D): HA 4.388 4.388 4.373 0.015 RESID 109 (D): C 179.786 179.786 178.711 1.075 RESID 109 (D): CA 57.494 57.494 57.559 -0.065 RESID 109 (D): CB 40.054 40.054 40.516 -0.462 RESID 109 (D): H 8.079 8.079 8.587 -0.508 RESID 110 (E): N 121.559 121.559 119.389 2.170 RESID 110 (E): HA 4.068 4.068 4.236 -0.168 RESID 110 (E): C 179.043 179.043 178.469 0.574 RESID 110 (E): CA 58.826 58.826 58.709 0.117 RESID 110 (E): CB 29.343 29.343 29.888 -0.545 RESID 110 (E): H 8.012 8.012 8.059 -0.047 RESID 111 (A): N 122.267 122.267 123.395 -1.128 RESID 111 (A): HA 3.754 3.754 3.977 -0.223 RESID 111 (A): C 178.493 178.493 179.486 -0.993 RESID 111 (A): CA 55.172 55.172 55.253 -0.081 RESID 111 (A): CB 18.382 18.382 18.243 0.139 RESID 111 (A): H 7.897 7.897 8.043 -0.146 RESID 112 (V): N 116.527 116.527 118.157 -1.630 RESID 112 (V): HA 3.167 3.167 3.571 -0.404 RESID 112 (V): C 177.201 177.201 177.806 -0.605 RESID 112 (V): CA 67.145 67.145 66.853 0.292 RESID 112 (V): CB 31.552 31.552 31.316 0.236 RESID 112 (V): H 8.018 8.018 8.395 -0.377 RESID 113 (A): N 119.895 119.895 121.025 -1.130 RESID 113 (A): HA 4.138 4.138 4.482 -0.344 RESID 113 (A): CA 54.832 54.832 53.967 0.865 RESID 113 (A): CB 17.872 17.872 18.860 -0.989 RESID 113 (A): H 7.673 7.673 7.472 0.201 RESID 114 (L): N 120.650 120.650 120.394 0.256 RESID 114 (L): HA 4.083 4.083 4.094 -0.011 RESID 114 (L): C 178.466 178.466 178.467 -0.001 RESID 114 (L): CA 58.020 58.020 57.723 0.297 RESID 114 (L): CB 41.833 41.833 42.051 -0.218 RESID 114 (L): H 7.840 7.840 7.746 0.094 RESID 115 (V): N 119.480 119.480 118.103 1.377 RESID 115 (V): HA 3.212 3.212 3.495 -0.283 RESID 115 (V): C 177.448 177.448 176.878 0.570 RESID 115 (V): CA 67.201 67.201 65.636 1.565 RESID 115 (V): CB 30.672 30.672 32.028 -1.356 RESID 115 (V): H 7.824 7.824 8.009 -0.185 RESID 116 (E): N 117.473 117.473 119.427 -1.954 RESID 116 (E): HA 3.789 3.789 3.877 -0.088 RESID 116 (E): C 179.566 179.566 178.911 0.655 RESID 116 (E): CA 59.930 59.930 59.712 0.218 RESID 116 (E): CB 29.096 29.096 29.199 -0.103 RESID 116 (E): H 8.465 8.465 7.549 0.916 RESID 117 (R): N 120.128 120.128 118.888 1.240 RESID 117 (R): HA 4.064 4.064 4.047 0.017 RESID 117 (R): C 178.438 178.438 178.198 0.240 RESID 117 (R): CA 59.278 59.278 59.026 0.252 RESID 117 (R): CB 30.277 30.277 29.704 0.573 RESID 117 (R): H 8.012 8.012 7.445 0.567 RESID 118 (A): N 122.270 122.270 120.919 1.351 RESID 118 (A): HA 3.456 3.456 3.743 -0.287 RESID 118 (A): C 178.741 178.741 179.149 -0.408 RESID 118 (A): CA 54.578 54.578 54.513 0.065 RESID 118 (A): CB 18.158 18.158 18.031 0.127 RESID 118 (A): H 7.958 7.958 7.355 0.603 RESID 119 (I): N 115.269 115.269 116.826 -1.557 RESID 119 (I): HA 3.728 3.728 3.811 -0.083 RESID 119 (I): C 177.366 177.366 178.383 -1.017 RESID 119 (I): CA 63.669 63.669 64.724 -1.055 RESID 119 (I): CB 37.798 37.798 38.104 -0.306 RESID 119 (I): H 7.753 7.753 7.470 0.283 RESID 120 (S): N 115.135 115.135 115.232 -0.097 RESID 120 (S): HA 4.275 4.275 4.070 0.205 RESID 120 (S): C 175.084 175.084 175.614 -0.530 RESID 120 (S): CA 59.816 59.816 61.810 -1.994 RESID 120 (S): CB 63.380 63.380 62.838 0.542 RESID 120 (S): H 7.816 7.816 8.318 -0.502 RESID 121 (H): N 119.908 119.908 119.663 0.245 RESID 121 (H): HA 4.422 4.422 4.143 0.279 RESID 121 (H): C 175.029 175.029 176.483 -1.454 RESID 121 (H): CA 57.236 57.236 58.969 -1.733 RESID 121 (H): CB 29.428 29.428 29.779 -0.351 RESID 121 (H): H 7.910 7.910 8.003 -0.093 RESID 122 (Y): N 118.880 118.880 116.623 2.257 RESID 122 (Y): HA 4.426 4.426 4.641 -0.215 RESID 122 (Y): C 175.276 175.276 176.779 -1.503 RESID 122 (Y): CA 58.449 58.449 59.071 -0.622 RESID 122 (Y): CB 38.604 38.604 39.207 -0.603 RESID 122 (Y): H 7.766 7.766 7.656 0.110 RESID 123 (Q): N 121.479 121.479 118.293 3.186 RESID 123 (Q): HA 4.270 4.270 4.546 -0.276 RESID 123 (Q): C 174.534 174.534 175.200 -0.666 RESID 123 (Q): CA 55.512 55.512 55.271 0.241 RESID 123 (Q): CB 29.768 29.768 28.584 1.184 RESID 123 (Q): H 7.878 7.878 7.766 0.112 N HA C CA CB H RESID 3 (R): 4.261 0.233 -0.415 -1.014 1.223 0.269 RESID 4 (G): -0.067 ----- -2.231 0.918 ----- 0.309 RESID 5 (I): -3.758 0.673 0.532 -1.438 0.749 1.741 RESID 6 (V): 1.215 -0.148 -1.262 -0.728 0.752 1.241 RESID 7 (W): -0.865 1.334 -0.251 -1.899 2.211 0.301 RESID 8 (V): 0.011 0.430 -0.538 -0.382 1.400 -0.423 RESID 9 (V): 5.270 0.669 -0.210 -1.530 -1.049 0.619 RESID 10 (D): -2.163 -0.253 0.219 -1.097 2.056 -0.500 RESID 11 (D): 10.224 -0.291 1.086 1.258 -0.942 0.725 RESID 12 (D): 1.240 -0.257 0.145 -0.746 -1.642 1.596 RESID 13 (S): 5.737 -0.614 -0.058 -0.087 -0.785 -0.027 RESID 14 (S): 1.706 -0.021 -0.387 0.722 -0.504 -0.101 RESID 15 (I): 2.297 -0.052 0.082 -1.962 -1.250 -0.828 RESID 16 (R): -2.025 -0.498 -0.594 2.803 0.759 0.160 RESID 17 (W): -6.725 -0.018 ----- -0.647 -0.432 -0.244 RESID 18 (V): 0.155 0.746 1.871 -0.101 0.517 0.345 RESID 19 (L): 1.250 -0.078 -1.042 0.704 -0.046 0.539 RESID 20 (E): -0.274 0.053 -0.326 0.684 -0.695 0.133 RESID 21 (R): -0.662 -0.155 1.668 -0.260 0.613 -0.718 RESID 22 (A): -0.413 0.002 1.664 0.291 1.023 0.572 RESID 23 (L): 0.228 -0.238 -0.205 0.892 -2.370 1.244 RESID 24 (A): -0.320 0.647 3.760 -0.111 -0.698 0.318 RESID 25 (G): 3.060 ----- -0.287 1.271 ----- 0.108 RESID 26 (A): -1.373 0.130 0.016 -0.374 -1.660 -0.213 RESID 27 (G): -0.062 ----- 0.689 0.179 ----- -0.165 RESID 28 (L): 2.637 -0.230 -0.596 1.145 -1.322 0.121 RESID 29 (T): 0.463 0.144 -0.721 -1.736 0.065 0.000 RESID 30 (C): 7.116 0.456 -0.157 -0.412 -1.249 0.607 RESID 31 (T): 3.171 -0.052 -1.101 -0.020 0.164 0.179 RESID 32 (T): -2.121 0.191 -0.925 -1.193 0.861 -0.026 RESID 33 (F): -7.004 0.101 -1.486 -2.643 2.951 0.312 RESID 34 (E): 7.654 0.061 0.804 -0.011 1.191 0.471 RESID 35 (N): -8.226 -0.267 -1.626 -0.273 -0.292 -0.524 RESID 36 (G): -3.742 ----- -0.636 -0.257 ----- 0.187 RESID 37 (N): 2.277 -0.131 1.838 1.255 -0.587 -0.053 RESID 38 (E): 1.537 -0.171 1.642 1.293 1.101 0.309 RESID 39 (V): 0.298 -0.502 -0.937 1.577 -0.541 -0.838 RESID 40 (L): -2.029 -0.088 1.403 -0.360 -0.145 -0.072 RESID 41 (A): -0.222 -0.040 2.035 0.319 -0.165 -0.227 RESID 42 (A): 1.659 -0.005 -0.156 0.615 1.137 0.499 RESID 43 (L): -0.045 1.169 -1.418 -1.923 1.421 -0.036 RESID 44 (A): 1.927 0.045 0.434 0.430 0.198 -0.568 RESID 45 (S): -6.010 0.332 -2.644 -2.429 1.530 -0.384 RESID 46 (K): 6.297 -0.068 -2.997 -0.819 2.101 0.103 RESID 47 (T): -0.900 0.285 ----- -4.303 3.035 -0.023 RESID 48 (P): ----- -0.299 -2.589 -1.535 -1.682 ----- RESID 49 (D): -2.468 -0.369 -0.068 2.135 -0.593 0.569 RESID 50 (V): -5.034 -0.381 -1.538 -0.793 0.296 -0.024 RESID 51 (L): 2.702 0.186 -1.913 -0.322 -0.183 0.050 RESID 52 (L): 8.546 0.473 -0.762 0.040 2.633 1.176 RESID 53 (S): -1.598 1.123 0.502 -3.037 2.805 0.716 RESID 54 (D): 6.261 0.257 1.138 1.281 -1.811 -0.046 RESID 55 (I): -0.885 -0.129 0.936 0.844 0.582 0.424 RESID 56 (R): 1.949 -0.008 1.052 -0.645 0.776 -0.133 RESID 57 (M): 5.042 -0.219 ----- 0.805 -0.505 0.168 RESID 58 (P): ----- -0.059 -0.556 0.067 -0.407 ----- RESID 59 (G): 1.706 ----- -0.719 -0.184 ----- 0.195 RESID 60 (M): -4.963 0.077 -0.958 -0.524 1.396 -0.061 RESID 61 (D): -2.065 -0.110 -0.245 -0.214 0.349 -0.268 RESID 62 (G): 1.490 ----- -1.191 0.657 ----- 0.545 RESID 63 (L): -2.582 0.150 -0.043 -0.874 0.348 -0.190 RESID 64 (A): 1.241 -0.047 1.379 -0.110 0.052 -0.393 RESID 65 (L): 3.664 -0.467 -0.878 1.337 -1.290 0.377 RESID 66 (L): -4.365 -0.206 -0.068 0.716 0.480 -0.703 RESID 67 (K): 0.197 -0.031 -0.170 0.936 0.129 0.120 RESID 68 (Q): 0.261 -0.109 0.954 0.287 -0.325 -0.141 RESID 69 (I): 1.434 -0.371 -1.050 0.903 -0.043 0.651 RESID 70 (K): -0.172 -0.149 -0.492 -2.324 -1.069 0.464 RESID 71 (Q): -2.583 -0.135 -0.674 -0.333 -0.021 0.011 RESID 72 (R): -1.621 0.033 -1.073 -1.085 1.078 -0.740 RESID 73 (H): 0.577 -0.043 ----- 0.108 0.963 0.589 RESID 74 (P): ----- 0.025 1.575 0.900 0.021 ----- RESID 75 (M): -2.138 -0.075 1.387 -0.695 -2.228 0.684 RESID 76 (L): 2.025 -0.482 ----- 2.070 0.244 -0.011 RESID 77 (P): ----- -0.059 -0.354 0.257 -0.834 ----- RESID 78 (V): 3.437 0.136 -0.275 -1.132 -2.113 -0.074 RESID 79 (I): 3.733 -0.288 -0.505 -0.664 -1.969 0.379 RESID 80 (I): 0.972 0.291 -0.456 -1.535 -0.862 -0.873 RESID 81 (M): 2.459 0.053 -1.191 -1.483 0.124 0.675 RESID 82 (T): -3.994 0.379 -1.963 -4.207 0.488 -0.920 RESID 83 (A): 6.698 0.742 ----- -1.559 2.165 0.916 RESID 84 (H): ----- -0.207 ----- 4.777 0.463 ----- RESID 85 (S): -2.432 0.193 1.215 -0.979 -0.036 -0.315 RESID 86 (D): -3.532 0.528 -0.813 -1.687 1.016 -0.489 RESID 87 (L): 0.366 0.119 -0.172 -0.350 0.531 0.044 RESID 88 (D): -0.745 0.092 0.660 -0.529 -0.384 -0.467 RESID 89 (A): 2.424 -0.245 0.081 -0.022 -0.331 0.497 RESID 90 (A): 0.046 -0.194 -1.562 -0.044 0.289 0.216 RESID 91 (V): -2.107 -0.382 0.441 -1.003 0.168 -0.343 RESID 92 (S): 1.547 -0.157 0.487 0.436 -0.565 -0.210 RESID 93 (A): -0.771 -0.274 -0.533 0.161 -0.538 -0.375 RESID 94 (Y): -1.957 0.200 0.240 -0.803 -0.079 0.268 RESID 95 (Q): 4.189 -0.010 0.552 0.272 0.360 0.128 RESID 96 (Q): -0.530 0.104 -0.640 -0.012 0.474 0.264 RESID 97 (G): 0.848 ----- 1.096 0.769 ----- -0.191 RESID 98 (A): 1.116 -0.081 0.547 2.025 -1.367 0.650 RESID 99 (F): 5.009 -0.184 ----- 2.221 -1.221 -0.524 RESID 100 (D): ----- 0.607 ----- -1.751 3.870 ----- RESID 101 (Y): -2.717 0.941 -1.187 -0.720 2.805 2.274 RESID 102 (L): 3.770 -0.350 ----- -1.053 -0.510 0.185 RESID 103 (P): ----- 0.310 -0.302 -1.017 -0.751 ----- RESID 104 (K): -1.811 -0.391 ----- 0.642 2.399 0.217 RESID 105 (P): ----- 0.036 -0.864 -0.256 2.030 ----- RESID 106 (F): 1.700 0.451 0.949 -2.682 0.384 -0.116 RESID 107 (D): 0.101 -0.273 0.648 0.022 1.175 0.408 RESID 108 (I): 2.746 0.200 -1.313 -1.629 -0.397 0.091 RESID 109 (D): 0.635 0.015 1.075 -0.065 -0.462 -0.508 RESID 110 (E): 2.170 -0.168 0.574 0.117 -0.545 -0.047 RESID 111 (A): -1.128 -0.223 -0.993 -0.081 0.139 -0.146 RESID 112 (V): -1.630 -0.404 -0.605 0.292 0.236 -0.377 RESID 113 (A): -1.130 -0.344 ----- 0.865 -0.989 0.201 RESID 114 (L): 0.256 -0.011 -0.001 0.297 -0.218 0.094 RESID 115 (V): 1.377 -0.283 0.570 1.565 -1.356 -0.185 RESID 116 (E): -1.954 -0.088 0.655 0.218 -0.103 0.916 RESID 117 (R): 1.240 0.017 0.240 0.252 0.573 0.567 RESID 118 (A): 1.351 -0.287 -0.408 0.065 0.127 0.603 RESID 119 (I): -1.557 -0.083 -1.017 -1.055 -0.306 0.283 RESID 120 (S): -0.097 0.205 -0.530 -1.994 0.542 -0.502 RESID 121 (H): 0.245 0.279 -1.454 -1.733 -0.351 -0.093 RESID 122 (Y): 2.257 -0.215 -1.503 -0.622 -0.603 0.110 RESID 123 (Q): 3.186 -0.276 -0.666 0.241 1.184 0.112 DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 113 Average Difference: -0.488 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 129 Average Difference: -0.046 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 109 Average Difference: 0.171 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 122 Average Difference: 0.233 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 115 Average Difference: -0.171 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 113 Average Difference: -0.128 +/- 0.534 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.555 -0.122 RESID 2 (Q): CA 55.564 55.564 55.378 0.186 RESID 2 (Q): CB 29.600 29.600 27.423 2.177 RESID 3 (R): N 121.252 121.252 118.908 2.344 RESID 3 (R): HA 4.365 4.365 4.164 0.201 RESID 3 (R): C 175.634 175.634 175.942 -0.308 RESID 3 (R): CA 55.991 55.991 56.788 -0.797 RESID 3 (R): CB 31.297 31.297 30.248 1.049 RESID 3 (R): H 8.429 8.429 7.423 1.006 RESID 4 (G): N 107.663 107.663 108.409 -0.746 RESID 4 (G): C 171.041 171.041 173.212 -2.171 RESID 4 (G): CA 45.316 45.316 44.451 0.865 RESID 4 (G): H 7.963 7.963 7.615 0.348 RESID 5 (I): N 122.603 122.603 126.614 -4.011 RESID 5 (I): HA 4.699 4.699 4.011 0.688 RESID 5 (I): C 175.359 175.359 174.738 0.621 RESID 5 (I): CA 60.610 60.610 61.755 -1.145 RESID 5 (I): CB 39.576 39.576 39.536 0.040 RESID 5 (I): H 9.610 9.610 8.194 1.416 RESID 6 (V): N 127.905 127.905 125.098 2.807 RESID 6 (V): HA 4.812 4.812 4.972 -0.160 RESID 6 (V): C 174.204 174.204 175.206 -1.002 RESID 6 (V): CA 59.559 59.559 60.558 -0.999 RESID 6 (V): CB 34.526 34.526 34.034 0.492 RESID 6 (V): H 9.090 9.090 7.919 1.171 RESID 7 (W): N 127.467 127.467 127.450 0.017 RESID 7 (W): HA 6.454 6.454 5.212 1.242 RESID 7 (W): C 175.056 175.056 175.037 0.019 RESID 7 (W): CA 52.878 52.878 54.451 -1.573 RESID 7 (W): CB 33.134 33.134 31.876 1.258 RESID 7 (W): H 8.497 8.497 8.651 -0.154 RESID 8 (V): N 122.068 122.068 122.544 -0.476 RESID 8 (V): HA 5.086 5.086 4.388 0.698 RESID 8 (V): C 173.874 173.874 173.835 0.039 RESID 8 (V): CA 60.486 60.486 61.357 -0.871 RESID 8 (V): CB 35.715 35.715 34.650 1.065 RESID 8 (V): H 8.583 8.583 9.243 -0.660 RESID 9 (V): N 127.733 127.733 124.911 2.822 RESID 9 (V): HA 4.961 4.961 4.517 0.444 RESID 9 (V): C 173.131 173.131 173.236 -0.105 RESID 9 (V): CA 59.675 59.675 60.741 -1.066 RESID 9 (V): CB 32.911 32.911 32.772 0.139 RESID 9 (V): H 9.107 9.107 8.716 0.391 RESID 10 (D): N 124.306 124.306 127.141 -2.835 RESID 10 (D): HA 4.569 4.569 4.996 -0.427 RESID 10 (D): C 175.029 175.029 175.755 -0.726 RESID 10 (D): CA 54.747 54.747 52.971 1.776 RESID 10 (D): CB 44.109 44.109 44.374 -0.265 RESID 10 (D): H 7.775 7.775 7.960 -0.185 RESID 11 (D): N 126.714 126.714 120.145 6.569 RESID 11 (D): HA 4.535 4.535 4.652 -0.117 RESID 11 (D): C 175.689 175.689 175.365 0.324 RESID 11 (D): CA 55.718 55.718 55.030 0.688 RESID 11 (D): CB 42.074 42.074 41.520 0.554 RESID 11 (D): H 9.033 9.033 8.733 0.300 RESID 12 (D): N 121.877 121.877 118.109 3.768 RESID 12 (D): HA 4.646 4.646 4.906 -0.260 RESID 12 (D): C 177.036 177.036 176.775 0.261 RESID 12 (D): CA 53.303 53.303 53.633 -0.330 RESID 12 (D): CB 41.164 41.164 44.041 -2.877 RESID 12 (D): H 9.570 9.570 7.944 1.626 RESID 13 (S): N 123.799 123.799 120.190 3.609 RESID 13 (S): HA 3.761 3.761 4.261 -0.500 RESID 13 (S): C 176.156 176.156 175.878 0.278 RESID 13 (S): CA 61.186 61.186 61.864 -0.678 RESID 13 (S): CB 62.749 62.749 63.225 -0.476 RESID 13 (S): H 8.850 8.850 8.855 -0.005 RESID 14 (S): N 119.123 119.123 117.643 1.480 RESID 14 (S): HA 4.361 4.361 4.427 -0.066 RESID 14 (S): C 176.404 176.404 176.588 -0.184 RESID 14 (S): CA 61.730 61.730 61.422 0.308 RESID 14 (S): CB 62.548 62.548 62.654 -0.106 RESID 14 (S): H 8.531 8.531 8.839 -0.308 RESID 15 (I): N 123.637 123.637 122.955 0.682 RESID 15 (I): HA 3.945 3.945 4.150 -0.205 RESID 15 (I): C 177.861 177.861 177.465 0.396 RESID 15 (I): CA 61.200 61.200 62.718 -1.518 RESID 15 (I): CB 35.886 35.886 37.225 -1.339 RESID 15 (I): H 7.206 7.206 7.789 -0.583 RESID 16 (R): N 116.694 116.694 120.009 -3.315 RESID 16 (R): HA 3.723 3.723 4.604 -0.881 RESID 16 (R): C 177.448 177.448 178.626 -1.178 RESID 16 (R): CA 61.573 61.573 58.725 2.848 RESID 16 (R): CB 30.447 30.447 30.183 0.264 RESID 16 (R): H 7.562 7.562 8.011 -0.449 RESID 17 (W): N 116.848 116.848 123.098 -6.250 RESID 17 (W): HA 4.471 4.471 4.553 -0.082 RESID 17 (W): CA 60.440 60.440 60.896 -0.456 RESID 17 (W): CB 29.292 29.292 29.963 -0.671 RESID 17 (W): H 8.005 8.005 8.562 -0.557 RESID 18 (V): N 116.964 116.964 117.384 -0.420 RESID 18 (V): HA 3.675 3.675 2.819 0.856 RESID 18 (V): C 179.181 179.181 177.626 1.555 RESID 18 (V): CA 65.708 65.708 66.062 -0.354 RESID 18 (V): CB 31.637 31.637 31.049 0.588 RESID 18 (V): H 8.110 8.110 7.671 0.439 RESID 19 (L): N 120.186 120.186 118.933 1.253 RESID 19 (L): HA 4.075 4.075 4.006 0.069 RESID 19 (L): C 177.778 177.778 179.106 -1.328 RESID 19 (L): CA 57.822 57.822 57.818 0.004 RESID 19 (L): CB 41.781 41.781 41.402 0.379 RESID 19 (L): H 8.073 8.073 7.538 0.535 RESID 20 (E): N 120.193 120.193 118.974 1.219 RESID 20 (E): HA 3.941 3.941 3.884 0.057 RESID 20 (E): C 178.603 178.603 178.966 -0.363 RESID 20 (E): CA 60.610 60.610 59.587 1.023 RESID 20 (E): CB 29.088 29.088 29.436 -0.348 RESID 20 (E): H 8.387 8.387 7.656 0.731 RESID 21 (R): N 116.076 116.076 117.862 -1.786 RESID 21 (R): HA 3.893 3.893 4.015 -0.122 RESID 21 (R): C 179.676 179.676 178.411 1.265 RESID 21 (R): CA 58.449 58.449 56.861 1.589 RESID 21 (R): CB 29.853 29.853 28.864 0.989 RESID 21 (R): H 7.602 7.602 7.560 0.042 RESID 22 (A): N 122.405 122.405 122.266 0.139 RESID 22 (A): HA 4.097 4.097 4.059 0.038 RESID 22 (A): C 180.501 180.501 180.009 0.492 RESID 22 (A): CA 54.578 54.578 54.914 -0.336 RESID 22 (A): CB 19.232 19.232 18.085 1.147 RESID 22 (A): H 7.992 7.992 7.783 0.209 RESID 23 (L): N 118.026 118.026 117.084 0.942 RESID 23 (L): HA 4.001 4.001 4.125 -0.124 RESID 23 (L): C 178.878 178.878 178.953 -0.075 RESID 23 (L): CA 57.721 57.721 56.873 0.848 RESID 23 (L): CB 39.655 39.655 41.594 -1.939 RESID 23 (L): H 8.825 8.825 7.448 1.377 RESID 24 (A): N 122.159 122.159 122.750 -0.591 RESID 24 (A): HA 4.633 4.633 3.960 0.673 RESID 24 (A): C 183.141 183.141 179.490 3.651 RESID 24 (A): CA 54.747 54.747 54.878 -0.131 RESID 24 (A): CB 17.702 17.702 18.305 -0.603 RESID 24 (A): H 8.125 8.125 7.684 0.441 RESID 25 (G): N 106.891 106.891 104.250 2.641 RESID 25 (G): C 174.286 174.286 175.180 -0.894 RESID 25 (G): CA 46.421 46.421 45.491 0.930 RESID 25 (G): H 7.870 7.870 7.999 -0.129 RESID 26 (A): N 121.819 121.819 123.735 -1.916 RESID 26 (A): HA 4.499 4.499 4.455 0.044 RESID 26 (A): C 176.953 176.953 178.080 -1.127 RESID 26 (A): CA 51.519 51.519 51.825 -0.306 RESID 26 (A): CB 18.722 18.722 19.022 -0.300 RESID 26 (A): H 7.285 7.285 7.253 0.032 RESID 27 (G): N 106.197 106.197 106.784 -0.587 RESID 27 (G): C 173.956 173.956 173.448 0.508 RESID 27 (G): CA 45.316 45.316 45.191 0.125 RESID 27 (G): H 7.824 7.824 7.882 -0.058 RESID 28 (L): N 120.291 120.291 118.304 1.987 RESID 28 (L): HA 4.575 4.575 4.730 -0.155 RESID 28 (L): C 175.881 175.881 176.274 -0.393 RESID 28 (L): CA 53.643 53.643 52.970 0.673 RESID 28 (L): CB 42.485 42.485 44.153 -1.668 RESID 28 (L): H 7.678 7.678 7.746 -0.068 RESID 29 (T): N 118.040 118.040 117.742 0.298 RESID 29 (T): HA 4.335 4.335 4.182 0.153 RESID 29 (T): C 173.186 173.186 173.811 -0.625 RESID 29 (T): CA 62.479 62.479 64.402 -1.923 RESID 29 (T): CB 69.465 69.465 69.436 0.029 RESID 29 (T): H 8.527 8.527 8.471 0.056 RESID 30 (C): N 128.387 128.387 120.400 7.987 RESID 30 (C): HA 5.943 5.943 5.478 0.465 RESID 30 (C): C 173.846 173.846 174.033 -0.187 RESID 30 (C): CA 56.362 56.362 56.877 -0.515 RESID 30 (C): CB 29.480 29.480 31.046 -1.566 RESID 30 (C): H 8.968 8.968 8.430 0.538 RESID 31 (T): N 126.481 126.481 123.990 2.491 RESID 31 (T): HA 4.433 4.433 4.516 -0.083 RESID 31 (T): C 172.609 172.609 173.746 -1.137 RESID 31 (T): CA 61.951 61.951 61.954 -0.003 RESID 31 (T): CB 70.567 70.567 70.573 -0.006 RESID 31 (T): H 8.614 8.614 8.495 0.119 RESID 32 (T): N 116.418 116.418 118.617 -2.199 RESID 32 (T): HA 5.330 5.330 5.225 0.105 RESID 32 (T): C 172.306 172.306 172.949 -0.643 RESID 32 (T): CA 59.173 59.173 60.185 -1.012 RESID 32 (T): CB 70.917 70.917 69.796 1.121 RESID 32 (T): H 8.299 8.299 8.249 0.050 RESID 33 (F): N 118.067 118.067 126.366 -8.299 RESID 33 (F): HA 4.643 4.643 4.499 0.144 RESID 33 (F): C 174.341 174.341 174.977 -0.636 RESID 33 (F): CA 56.532 56.532 58.484 -1.952 RESID 33 (F): CB 43.309 43.309 40.812 2.498 RESID 33 (F): H 8.890 8.890 8.695 0.195 RESID 34 (E): N 118.499 118.499 111.869 6.630 RESID 34 (E): HA 4.354 4.354 4.481 -0.127 RESID 34 (E): C 175.414 175.414 174.260 1.154 RESID 34 (E): CA 56.692 56.692 56.403 0.290 RESID 34 (E): CB 31.467 31.467 30.656 0.811 RESID 34 (E): H 9.023 9.023 8.468 0.555 RESID 35 (N): N 109.907 109.907 118.256 -8.349 RESID 35 (N): HA 4.781 4.781 4.997 -0.216 RESID 35 (N): C 175.139 175.139 176.885 -1.746 RESID 35 (N): CA 52.146 52.146 52.213 -0.067 RESID 35 (N): CB 41.323 41.323 40.085 1.238 RESID 35 (N): H 7.401 7.401 8.078 -0.677 RESID 36 (G): N 106.739 106.739 109.602 -2.863 RESID 36 (G): C 174.616 174.616 175.856 -1.240 RESID 36 (G): CA 47.016 47.016 47.093 -0.077 RESID 36 (G): H 8.877 8.877 8.878 -0.001 RESID 37 (N): N 120.462 120.462 119.456 1.006 RESID 37 (N): HA 4.362 4.362 4.463 -0.101 RESID 37 (N): C 178.686 178.686 176.412 2.274 RESID 37 (N): CA 56.532 56.532 55.599 0.933 RESID 37 (N): CB 37.584 37.584 38.189 -0.605 RESID 37 (N): H 8.366 8.366 8.660 -0.294 RESID 38 (E): N 119.360 119.360 118.314 1.046 RESID 38 (E): HA 4.070 4.070 4.233 -0.163 RESID 38 (E): C 179.263 179.263 177.520 1.743 RESID 38 (E): CA 58.632 58.632 57.829 0.803 RESID 38 (E): CB 30.532 30.532 29.933 0.599 RESID 38 (E): H 7.990 7.990 7.724 0.266 RESID 39 (V): N 119.259 119.259 118.420 0.839 RESID 39 (V): HA 2.768 2.768 3.222 -0.454 RESID 39 (V): C 176.431 176.431 177.251 -0.820 RESID 39 (V): CA 64.943 64.943 63.380 1.563 RESID 39 (V): CB 31.075 31.075 31.508 -0.433 RESID 39 (V): H 6.883 6.883 7.757 -0.874 RESID 40 (L): N 119.627 119.627 121.472 -1.845 RESID 40 (L): HA 3.927 3.927 3.905 0.022 RESID 40 (L): C 179.538 179.538 178.757 0.781 RESID 40 (L): CA 57.940 57.940 59.044 -1.104 RESID 40 (L): CB 41.068 41.068 41.404 -0.336 RESID 40 (L): H 7.692 7.692 7.607 0.085 RESID 41 (A): N 120.051 120.051 119.808 0.243 RESID 41 (A): HA 4.140 4.140 4.037 0.103 RESID 41 (A): C 180.528 180.528 179.030 1.498 RESID 41 (A): CA 54.650 54.650 54.685 -0.035 RESID 41 (A): CB 17.866 17.866 18.045 -0.179 RESID 41 (A): H 7.553 7.553 7.779 -0.226 RESID 42 (A): N 122.731 122.731 121.006 1.725 RESID 42 (A): HA 4.199 4.199 4.153 0.046 RESID 42 (A): C 180.198 180.198 179.869 0.329 RESID 42 (A): CA 55.032 55.032 54.542 0.490 RESID 42 (A): CB 19.399 19.399 18.004 1.395 RESID 42 (A): H 7.604 7.604 7.576 0.028 RESID 43 (L): N 119.131 119.131 118.500 0.631 RESID 43 (L): HA 5.206 5.206 4.083 1.123 RESID 43 (L): C 177.421 177.421 178.909 -1.488 RESID 43 (L): CA 55.545 55.545 57.389 -1.843 RESID 43 (L): CB 42.604 42.604 41.480 1.124 RESID 43 (L): H 8.288 8.288 7.823 0.465 RESID 44 (A): N 119.065 119.065 118.179 0.886 RESID 44 (A): HA 4.229 4.229 4.116 0.113 RESID 44 (A): C 178.686 178.686 179.038 -0.352 RESID 44 (A): CA 54.238 54.238 54.297 -0.059 RESID 44 (A): CB 18.516 18.516 18.544 -0.028 RESID 44 (A): H 7.302 7.302 7.822 -0.520 RESID 45 (S): N 108.656 108.656 113.182 -4.526 RESID 45 (S): HA 4.742 4.742 4.483 0.259 RESID 45 (S): C 173.296 173.296 174.390 -1.094 RESID 45 (S): CA 58.656 58.656 59.790 -1.134 RESID 45 (S): CB 65.407 65.407 64.317 1.090 RESID 45 (S): H 7.728 7.728 7.725 0.003 RESID 46 (K): N 123.016 123.016 120.598 2.418 RESID 46 (K): HA 4.586 4.586 4.433 0.153 RESID 46 (K): C 172.719 172.719 175.287 -2.568 RESID 46 (K): CA 55.512 55.512 56.392 -0.879 RESID 46 (K): CB 36.225 36.225 33.486 2.739 RESID 46 (K): H 8.101 8.101 7.391 0.710 RESID 47 (T): N 111.780 111.780 122.498 -10.718 RESID 47 (T): HA 4.282 4.282 4.145 0.137 RESID 47 (T): CA 57.806 57.806 61.369 -3.563 RESID 47 (T): CB 70.594 70.594 68.174 2.420 RESID 47 (T): H 7.677 7.677 8.184 -0.507 RESID 48 (P): HA 3.905 3.905 3.947 -0.042 RESID 48 (P): C 172.966 172.966 175.272 -2.306 RESID 48 (P): CA 60.865 60.865 62.155 -1.290 RESID 48 (P): CB 30.277 30.277 31.623 -1.346 RESID 49 (D): N 115.035 115.035 117.297 -2.262 RESID 49 (D): HA 4.444 4.444 4.766 -0.322 RESID 49 (D): C 175.634 175.634 175.510 0.124 RESID 49 (D): CA 56.447 56.447 54.688 1.759 RESID 49 (D): CB 42.512 42.512 43.210 -0.698 RESID 49 (D): H 8.502 8.502 7.995 0.507 RESID 50 (V): N 112.082 112.082 116.052 -3.970 RESID 50 (V): HA 4.280 4.280 4.678 -0.398 RESID 50 (V): C 171.454 171.454 173.081 -1.627 RESID 50 (V): CA 60.562 60.562 61.066 -0.504 RESID 50 (V): CB 34.636 34.636 34.724 -0.087 RESID 50 (V): H 7.173 7.173 7.200 -0.027 RESID 51 (L): N 128.247 128.247 123.098 5.149 RESID 51 (L): HA 5.319 5.319 5.344 -0.025 RESID 51 (L): C 173.104 173.104 175.600 -2.496 RESID 51 (L): CA 53.218 53.218 53.312 -0.094 RESID 51 (L): CB 46.506 46.506 46.302 0.204 RESID 51 (L): H 8.059 8.059 7.867 0.192 RESID 52 (L): N 128.407 128.407 120.687 7.720 RESID 52 (L): HA 5.501 5.501 4.711 0.790 RESID 52 (L): C 175.414 175.414 176.176 -0.762 RESID 52 (L): CA 54.323 54.323 54.101 0.222 RESID 52 (L): CB 44.521 44.521 42.329 2.192 RESID 52 (L): H 9.242 9.242 8.155 1.087 RESID 53 (S): N 114.946 114.946 116.826 -1.880 RESID 53 (S): HA 5.595 5.595 4.263 1.332 RESID 53 (S): C 174.644 174.644 173.984 0.660 RESID 53 (S): CA 55.954 55.954 58.999 -3.045 RESID 53 (S): CB 66.473 66.473 64.397 2.076 RESID 53 (S): H 8.695 8.695 7.937 0.758 RESID 54 (D): N 128.341 128.341 125.357 2.984 RESID 54 (D): HA 5.325 5.325 4.789 0.536 RESID 54 (D): C 176.816 176.816 176.302 0.514 RESID 54 (D): CA 54.493 54.493 53.428 1.065 RESID 54 (D): CB 42.328 42.328 43.049 -0.721 RESID 54 (D): H 7.886 7.886 7.917 -0.031 RESID 55 (I): N 121.229 121.229 118.174 3.055 RESID 55 (I): HA 4.185 4.185 3.768 0.416 RESID 55 (I): C 175.084 175.084 174.148 0.936 RESID 55 (I): CA 61.542 61.542 61.977 -0.436 RESID 55 (I): CB 39.029 39.029 36.113 2.916 RESID 55 (I): H 8.722 8.722 8.091 0.631 RESID 56 (R): N 124.188 124.188 121.587 2.601 RESID 56 (R): HA 4.505 4.505 4.548 -0.043 RESID 56 (R): C 175.661 175.661 174.761 0.900 RESID 56 (R): CA 55.441 55.441 55.469 -0.028 RESID 56 (R): CB 30.362 30.362 32.060 -1.698 RESID 56 (R): H 8.499 8.499 8.493 0.006 RESID 57 (M): N 122.581 122.581 116.523 6.058 RESID 57 (M): HA 4.821 4.821 5.182 -0.361 RESID 57 (M): CA 53.132 53.132 52.190 0.942 RESID 57 (M): CB 33.445 33.445 32.567 0.878 RESID 57 (M): H 7.956 7.956 7.772 0.184 RESID 58 (P): HA 4.393 4.393 4.513 -0.120 RESID 58 (P): C 177.806 177.806 178.305 -0.499 RESID 58 (P): CA 63.499 63.499 63.005 0.494 RESID 58 (P): CB 31.807 31.807 32.583 -0.776 RESID 59 (G): N 111.082 111.082 107.181 3.901 RESID 59 (G): C 173.626 173.626 174.591 -0.965 RESID 59 (G): CA 45.590 45.590 45.783 -0.193 RESID 59 (G): H 8.653 8.653 8.533 0.120 RESID 60 (M): N 120.052 120.052 122.127 -2.075 RESID 60 (M): HA 4.525 4.525 4.424 0.101 RESID 60 (M): C 173.956 173.956 175.596 -1.640 RESID 60 (M): CA 55.047 55.047 55.504 -0.457 RESID 60 (M): CB 34.506 34.506 33.376 1.130 RESID 60 (M): H 7.968 7.968 8.023 -0.055 RESID 61 (D): N 121.306 121.306 120.563 0.743 RESID 61 (D): HA 4.704 4.704 4.749 -0.045 RESID 61 (D): C 176.761 176.761 177.295 -0.534 RESID 61 (D): CA 53.729 53.729 54.180 -0.451 RESID 61 (D): CB 41.069 41.069 41.286 -0.217 RESID 61 (D): H 8.379 8.379 8.450 -0.071 RESID 62 (G): N 110.874 110.874 108.612 2.262 RESID 62 (G): C 175.194 175.194 175.841 -0.647 RESID 62 (G): CA 47.101 47.101 46.641 0.460 RESID 62 (G): H 8.707 8.707 8.406 0.301 RESID 63 (L): N 121.299 121.299 121.047 0.252 RESID 63 (L): HA 4.177 4.177 4.621 -0.444 RESID 63 (L): C 178.356 178.356 178.183 0.173 RESID 63 (L): CA 56.878 56.878 55.798 1.080 RESID 63 (L): CB 41.238 41.238 40.513 0.725 RESID 63 (L): H 8.045 8.045 7.712 0.333 RESID 64 (A): N 122.741 122.741 123.332 -0.591 RESID 64 (A): HA 4.062 4.062 4.052 0.010 RESID 64 (A): C 180.556 180.556 179.142 1.414 RESID 64 (A): CA 54.615 54.615 55.209 -0.594 RESID 64 (A): CB 18.000 18.000 18.131 -0.131 RESID 64 (A): H 7.859 7.859 8.193 -0.334 RESID 65 (L): N 120.287 120.287 115.043 5.244 RESID 65 (L): HA 4.062 4.062 4.446 -0.384 RESID 65 (L): C 178.191 178.191 178.645 -0.454 RESID 65 (L): CA 58.019 58.019 56.828 1.191 RESID 65 (L): CB 41.238 41.238 42.126 -0.888 RESID 65 (L): H 8.022 8.022 7.642 0.380 RESID 66 (L): N 118.738 118.738 121.067 -2.329 RESID 66 (L): HA 3.858 3.858 4.092 -0.234 RESID 66 (L): C 178.631 178.631 178.958 -0.327 RESID 66 (L): CA 58.346 58.346 56.985 1.361 RESID 66 (L): CB 41.238 41.238 40.749 0.489 RESID 66 (L): H 8.101 8.101 7.665 0.436 RESID 67 (K): N 117.842 117.842 117.774 0.068 RESID 67 (K): HA 3.982 3.982 4.348 -0.366 RESID 67 (K): C 179.263 179.263 179.055 0.208 RESID 67 (K): CA 59.797 59.797 59.189 0.608 RESID 67 (K): CB 32.207 32.207 32.375 -0.168 RESID 67 (K): H 8.010 8.010 8.406 -0.396 RESID 68 (Q): N 118.875 118.875 118.767 0.108 RESID 68 (Q): HA 4.056 4.056 4.262 -0.206 RESID 68 (Q): C 179.071 179.071 177.822 1.249 RESID 68 (Q): CA 59.073 59.073 58.038 1.035 RESID 68 (Q): CB 28.611 28.611 28.066 0.545 RESID 68 (Q): H 7.809 7.809 7.744 0.065 RESID 69 (I): N 120.377 120.377 121.285 -0.908 RESID 69 (I): HA 3.530 3.530 3.781 -0.251 RESID 69 (I): C 177.421 177.421 178.098 -0.677 RESID 69 (I): CA 65.878 65.878 65.161 0.717 RESID 69 (I): CB 37.584 37.584 37.480 0.103 RESID 69 (I): H 8.481 8.481 7.835 0.646 RESID 70 (K): N 117.873 117.873 118.455 -0.582 RESID 70 (K): HA 3.960 3.960 4.134 -0.174 RESID 70 (K): C 178.053 178.053 178.138 -0.085 RESID 70 (K): CA 57.088 57.088 58.361 -1.274 RESID 70 (K): CB 31.212 31.212 31.881 -0.669 RESID 70 (K): H 8.220 8.220 7.621 0.599 RESID 71 (Q): N 116.315 116.315 116.438 -0.123 RESID 71 (Q): HA 3.992 3.992 4.163 -0.171 RESID 71 (Q): C 177.366 177.366 178.137 -0.771 RESID 71 (Q): CA 58.190 58.190 57.960 0.230 RESID 71 (Q): CB 28.665 28.665 28.896 -0.231 RESID 71 (Q): H 7.601 7.601 7.814 -0.213 RESID 72 (R): N 116.530 116.530 116.733 -0.203 RESID 72 (R): HA 4.030 4.030 4.120 -0.090 RESID 72 (R): C 175.826 175.826 175.533 0.293 RESID 72 (R): CA 57.222 57.222 56.692 0.530 RESID 72 (R): CB 31.802 31.802 31.966 -0.164 RESID 72 (R): H 7.301 7.301 8.050 -0.749 RESID 73 (H): N 116.755 116.755 115.999 0.756 RESID 73 (H): HA 4.960 4.960 4.979 -0.019 RESID 73 (H): CA 53.218 53.218 54.006 -0.788 RESID 73 (H): CB 30.562 30.562 31.054 -0.492 RESID 73 (H): H 8.331 8.331 7.736 0.595 RESID 74 (P): HA 4.499 4.499 4.444 0.055 RESID 74 (P): C 178.466 178.466 176.773 1.693 RESID 74 (P): CA 65.113 65.113 64.546 0.567 RESID 74 (P): CB 32.095 32.095 32.276 -0.181 RESID 75 (M): N 114.814 114.814 112.774 2.040 RESID 75 (M): HA 4.567 4.567 4.683 -0.116 RESID 75 (M): C 176.046 176.046 175.511 0.535 RESID 75 (M): CA 54.266 54.266 55.117 -0.851 RESID 75 (M): CB 31.288 31.288 33.136 -1.848 RESID 75 (M): H 8.623 8.623 7.534 1.089 RESID 76 (L): N 125.533 125.533 124.440 1.093 RESID 76 (L): HA 4.305 4.305 4.713 -0.408 RESID 76 (L): CA 53.112 53.112 51.372 1.740 RESID 76 (L): CB 43.685 43.685 44.326 -0.641 RESID 76 (L): H 7.337 7.337 7.335 0.002 RESID 77 (P): HA 4.446 4.446 4.570 -0.124 RESID 77 (P): C 174.974 174.974 175.076 -0.102 RESID 77 (P): CA 62.827 62.827 62.640 0.187 RESID 77 (P): CB 31.722 31.722 32.353 -0.631 RESID 78 (V): N 123.779 123.779 120.366 3.413 RESID 78 (V): HA 5.024 5.024 4.337 0.687 RESID 78 (V): C 175.441 175.441 175.533 -0.092 RESID 78 (V): CA 60.193 60.193 60.859 -0.666 RESID 78 (V): CB 34.294 34.294 35.680 -1.386 RESID 78 (V): H 8.317 8.317 8.349 -0.032 RESID 79 (I): N 128.334 128.334 122.900 5.434 RESID 79 (I): HA 4.481 4.481 4.729 -0.248 RESID 79 (I): C 174.479 174.479 174.840 -0.361 RESID 79 (I): CA 59.522 59.522 60.290 -0.768 RESID 79 (I): CB 39.963 39.963 41.875 -1.912 RESID 79 (I): H 9.292 9.292 7.982 1.310 RESID 80 (I): N 127.023 127.023 125.504 1.519 RESID 80 (I): HA 4.859 4.859 4.560 0.299 RESID 80 (I): C 175.029 175.029 175.349 -0.320 RESID 80 (I): CA 58.157 58.157 59.341 -1.184 RESID 80 (I): CB 37.944 37.944 39.396 -1.452 RESID 80 (I): H 7.938 7.938 8.834 -0.896 RESID 81 (M): N 127.255 127.255 125.724 1.531 RESID 81 (M): HA 5.521 5.521 5.708 -0.187 RESID 81 (M): C 174.534 174.534 175.640 -1.106 RESID 81 (M): CA 53.513 53.513 55.029 -1.516 RESID 81 (M): CB 35.483 35.483 35.571 -0.088 RESID 81 (M): H 8.801 8.801 8.210 0.591 RESID 82 (T): N 112.857 112.857 117.922 -5.065 RESID 82 (T): HA 4.914 4.914 4.496 0.418 RESID 82 (T): C 172.581 172.581 173.316 -0.735 RESID 82 (T): CA 59.561 59.561 63.358 -3.797 RESID 82 (T): CB 69.989 69.989 69.770 0.219 RESID 82 (T): H 7.623 7.623 8.121 -0.498 RESID 83 (A): N 129.541 129.541 125.931 3.610 RESID 83 (A): HA 4.708 4.708 4.006 0.702 RESID 83 (A): CA 52.538 52.538 53.791 -1.254 RESID 83 (A): CB 19.147 19.147 16.802 2.345 RESID 83 (A): H 9.149 9.149 8.320 0.829 RESID 84 (H): HA 4.272 4.272 4.557 -0.285 RESID 84 (H): CA 59.700 59.700 55.970 3.730 RESID 84 (H): CB 30.018 30.018 31.025 -1.007 RESID 85 (S): N 112.633 112.633 114.491 -1.858 RESID 85 (S): HA 4.198 4.198 4.460 -0.262 RESID 85 (S): C 174.506 174.506 173.082 1.424 RESID 85 (S): CA 59.823 59.823 58.883 0.940 RESID 85 (S): CB 62.693 62.693 64.037 -1.345 RESID 85 (S): H 8.224 8.224 7.229 0.995 RESID 86 (D): N 120.886 120.886 120.668 0.218 RESID 86 (D): HA 4.936 4.936 4.649 0.287 RESID 86 (D): C 175.881 175.881 176.565 -0.684 RESID 86 (D): CA 53.934 53.934 54.825 -0.891 RESID 86 (D): CB 42.003 42.003 41.486 0.517 RESID 86 (D): H 7.608 7.608 8.068 -0.460 RESID 87 (L): N 121.913 121.913 121.045 0.868 RESID 87 (L): HA 3.919 3.919 3.592 0.327 RESID 87 (L): C 177.586 177.586 177.945 -0.359 RESID 87 (L): CA 57.837 57.837 58.674 -0.837 RESID 87 (L): CB 42.315 42.315 41.438 0.877 RESID 87 (L): H 7.498 7.498 8.073 -0.575 RESID 88 (D): N 117.621 117.621 117.625 -0.004 RESID 88 (D): HA 4.272 4.272 4.207 0.065 RESID 88 (D): C 178.246 178.246 177.311 0.935 RESID 88 (D): CA 56.810 56.810 57.242 -0.432 RESID 88 (D): CB 40.134 40.134 40.292 -0.158 RESID 88 (D): H 8.322 8.322 8.492 -0.170 RESID 89 (A): N 122.874 122.874 121.053 1.821 RESID 89 (A): HA 4.094 4.094 4.346 -0.252 RESID 89 (A): C 179.346 179.346 179.443 -0.097 RESID 89 (A): CA 54.153 54.153 54.345 -0.192 RESID 89 (A): CB 18.261 18.261 18.782 -0.520 RESID 89 (A): H 7.838 7.838 7.543 0.295 RESID 90 (A): N 121.673 121.673 122.201 -0.528 RESID 90 (A): HA 3.933 3.933 4.081 -0.148 RESID 90 (A): C 178.686 178.686 179.821 -1.135 RESID 90 (A): CA 54.663 54.663 55.043 -0.380 RESID 90 (A): CB 18.382 18.382 18.047 0.335 RESID 90 (A): H 7.896 7.896 8.347 -0.451 RESID 91 (V): N 117.749 117.749 116.940 0.809 RESID 91 (V): HA 3.612 3.612 3.934 -0.322 RESID 91 (V): C 178.411 178.411 177.238 1.173 RESID 91 (V): CA 65.181 65.181 66.595 -1.414 RESID 91 (V): CB 31.637 31.637 32.025 -0.388 RESID 91 (V): H 8.098 8.098 8.505 -0.407 RESID 92 (S): N 114.942 114.942 113.427 1.515 RESID 92 (S): HA 4.231 4.231 4.417 -0.186 RESID 92 (S): C 175.826 175.826 175.416 0.410 RESID 92 (S): CA 60.649 60.649 59.915 0.734 RESID 92 (S): CB 63.063 63.063 64.601 -1.538 RESID 92 (S): H 7.825 7.825 7.813 0.012 RESID 93 (A): N 122.580 122.580 122.863 -0.283 RESID 93 (A): HA 4.057 4.057 4.201 -0.144 RESID 93 (A): C 178.906 178.906 179.641 -0.735 RESID 93 (A): CA 54.317 54.317 54.504 -0.187 RESID 93 (A): CB 18.297 18.297 18.699 -0.402 RESID 93 (A): H 7.861 7.861 8.387 -0.526 RESID 94 (Y): N 118.447 118.447 120.732 -2.285 RESID 94 (Y): HA 4.492 4.492 4.282 0.210 RESID 94 (Y): C 177.393 177.393 177.474 -0.081 RESID 94 (Y): CA 59.251 59.251 59.884 -0.633 RESID 94 (Y): CB 38.434 38.434 38.389 0.045 RESID 94 (Y): H 8.150 8.150 7.921 0.229 RESID 95 (Q): N 119.787 119.787 115.770 4.017 RESID 95 (Q): HA 4.043 4.043 4.017 0.026 RESID 95 (Q): C 176.981 176.981 176.379 0.602 RESID 95 (Q): CA 57.466 57.466 56.753 0.713 RESID 95 (Q): CB 28.089 28.089 27.930 0.159 RESID 95 (Q): H 8.271 8.271 8.035 0.236 RESID 96 (Q): N 117.878 117.878 117.860 0.018 RESID 96 (Q): HA 4.345 4.345 4.227 0.118 RESID 96 (Q): C 175.854 175.854 176.417 -0.563 RESID 96 (Q): CA 56.171 56.171 56.424 -0.253 RESID 96 (Q): CB 28.475 28.475 28.260 0.215 RESID 96 (Q): H 7.944 7.944 7.794 0.150 RESID 97 (G): N 106.670 106.670 105.965 0.705 RESID 97 (G): C 174.231 174.231 173.121 1.110 RESID 97 (G): CA 45.486 45.486 44.550 0.936 RESID 97 (G): H 7.949 7.949 7.918 0.031 RESID 98 (A): N 122.898 122.898 120.770 2.128 RESID 98 (A): HA 4.375 4.375 4.418 -0.043 RESID 98 (A): C 175.991 175.991 175.614 0.377 RESID 98 (A): CA 52.168 52.168 50.044 2.123 RESID 98 (A): CB 18.969 18.969 20.275 -1.306 RESID 98 (A): H 7.808 7.808 7.127 0.681 RESID 99 (F): N 123.484 123.484 118.888 4.596 RESID 99 (F): HA 4.350 4.350 4.451 -0.101 RESID 99 (F): CA 59.456 59.456 57.264 2.192 RESID 99 (F): CB 40.440 40.440 41.210 -0.770 RESID 99 (F): H 7.704 7.704 8.338 -0.634 RESID 100 (D): HA 4.504 4.504 3.893 0.611 RESID 100 (D): CA 52.482 52.482 54.554 -2.072 RESID 100 (D): CB 44.200 44.200 40.057 4.143 RESID 101 (Y): N 118.148 118.148 120.550 -2.402 RESID 101 (Y): HA 5.448 5.448 4.493 0.955 RESID 101 (Y): C 173.159 173.159 174.592 -1.433 RESID 101 (Y): CA 55.987 55.987 56.554 -0.567 RESID 101 (Y): CB 41.898 41.898 38.679 3.219 RESID 101 (Y): H 9.546 9.546 7.351 2.195 RESID 102 (L): N 124.100 124.100 119.854 4.246 RESID 102 (L): HA 4.720 4.720 5.146 -0.426 RESID 102 (L): CA 50.499 50.499 51.527 -1.028 RESID 102 (L): CB 45.061 45.061 45.705 -0.644 RESID 102 (L): H 8.901 8.901 8.833 0.068 RESID 103 (P): HA 4.893 4.893 4.646 0.247 RESID 103 (P): C 175.524 175.524 175.762 -0.238 RESID 103 (P): CA 61.885 61.885 62.299 -0.414 RESID 103 (P): CB 31.807 31.807 32.249 -0.442 RESID 104 (K): N 118.848 118.848 121.663 -2.815 RESID 104 (K): HA 4.513 4.513 4.838 -0.325 RESID 104 (K): CA 53.218 53.218 53.955 -0.737 RESID 104 (K): CB 34.744 34.744 33.968 0.776 RESID 104 (K): H 8.279 8.279 8.039 0.240 RESID 105 (P): HA 4.299 4.299 4.479 -0.180 RESID 105 (P): C 175.001 175.001 175.254 -0.253 RESID 105 (P): CA 62.394 62.394 62.730 -0.336 RESID 105 (P): CB 34.095 34.095 32.063 2.032 RESID 106 (F): N 116.607 116.607 114.987 1.620 RESID 106 (F): HA 5.170 5.170 4.866 0.304 RESID 106 (F): C 175.221 175.221 174.340 0.881 RESID 106 (F): CA 53.435 53.435 55.488 -2.053 RESID 106 (F): CB 40.400 40.400 40.747 -0.347 RESID 106 (F): H 7.457 7.457 7.429 0.028 RESID 107 (D): N 122.214 122.214 122.984 -0.770 RESID 107 (D): HA 4.832 4.832 4.954 -0.122 RESID 107 (D): C 177.778 177.778 177.439 0.339 RESID 107 (D): CA 53.242 53.242 53.954 -0.712 RESID 107 (D): CB 42.597 42.597 41.240 1.357 RESID 107 (D): H 9.022 9.022 8.601 0.421 RESID 108 (I): N 127.706 127.706 125.893 1.813 RESID 108 (I): HA 3.965 3.965 3.742 0.223 RESID 108 (I): C 176.046 176.046 177.212 -1.166 RESID 108 (I): CA 62.989 62.989 65.135 -2.146 RESID 108 (I): CB 37.754 37.754 38.137 -0.383 RESID 108 (I): H 8.860 8.860 8.671 0.189 RESID 109 (D): N 120.058 120.058 118.710 1.348 RESID 109 (D): HA 4.388 4.388 4.337 0.051 RESID 109 (D): C 179.786 179.786 178.452 1.334 RESID 109 (D): CA 57.494 57.494 57.609 -0.115 RESID 109 (D): CB 40.054 40.054 40.407 -0.353 RESID 109 (D): H 8.079 8.079 8.549 -0.470 RESID 110 (E): N 121.559 121.559 119.288 2.271 RESID 110 (E): HA 4.068 4.068 4.245 -0.177 RESID 110 (E): C 179.043 179.043 178.386 0.657 RESID 110 (E): CA 58.826 58.826 58.194 0.632 RESID 110 (E): CB 29.343 29.343 30.020 -0.677 RESID 110 (E): H 8.012 8.012 7.941 0.071 RESID 111 (A): N 122.267 122.267 123.061 -0.794 RESID 111 (A): HA 3.754 3.754 4.082 -0.328 RESID 111 (A): C 178.493 178.493 179.410 -0.917 RESID 111 (A): CA 55.172 55.172 55.066 0.106 RESID 111 (A): CB 18.382 18.382 18.411 -0.029 RESID 111 (A): H 7.897 7.897 8.387 -0.490 RESID 112 (V): N 116.527 116.527 118.130 -1.603 RESID 112 (V): HA 3.167 3.167 3.584 -0.417 RESID 112 (V): C 177.201 177.201 177.631 -0.430 RESID 112 (V): CA 67.145 67.145 66.215 0.930 RESID 112 (V): CB 31.552 31.552 31.565 -0.013 RESID 112 (V): H 8.018 8.018 8.494 -0.476 RESID 113 (A): N 119.895 119.895 120.237 -0.342 RESID 113 (A): HA 4.138 4.138 4.274 -0.136 RESID 113 (A): CA 54.832 54.832 54.163 0.669 RESID 113 (A): CB 17.872 17.872 18.558 -0.687 RESID 113 (A): H 7.673 7.673 7.725 -0.052 RESID 114 (L): N 120.650 120.650 119.242 1.408 RESID 114 (L): HA 4.083 4.083 4.302 -0.219 RESID 114 (L): C 178.466 178.466 178.234 0.232 RESID 114 (L): CA 58.020 58.020 57.550 0.470 RESID 114 (L): CB 41.833 41.833 42.212 -0.379 RESID 114 (L): H 7.840 7.840 7.493 0.347 RESID 115 (V): N 119.480 119.480 119.285 0.195 RESID 115 (V): HA 3.212 3.212 3.436 -0.224 RESID 115 (V): C 177.448 177.448 176.855 0.593 RESID 115 (V): CA 67.201 67.201 65.893 1.308 RESID 115 (V): CB 30.672 30.672 31.881 -1.209 RESID 115 (V): H 7.824 7.824 7.970 -0.146 RESID 116 (E): N 117.473 117.473 118.513 -1.040 RESID 116 (E): HA 3.789 3.789 3.999 -0.210 RESID 116 (E): C 179.566 179.566 178.054 1.512 RESID 116 (E): CA 59.930 59.930 59.050 0.880 RESID 116 (E): CB 29.096 29.096 28.740 0.356 RESID 116 (E): H 8.465 8.465 7.906 0.559 RESID 117 (R): N 120.128 120.128 119.675 0.453 RESID 117 (R): HA 4.064 4.064 4.121 -0.057 RESID 117 (R): C 178.438 178.438 177.715 0.723 RESID 117 (R): CA 59.278 59.278 58.748 0.529 RESID 117 (R): CB 30.277 30.277 29.975 0.302 RESID 117 (R): H 8.012 8.012 7.461 0.551 RESID 118 (A): N 122.270 122.270 120.762 1.508 RESID 118 (A): HA 3.456 3.456 3.951 -0.495 RESID 118 (A): C 178.741 178.741 178.469 0.272 RESID 118 (A): CA 54.578 54.578 53.938 0.640 RESID 118 (A): CB 18.158 18.158 18.429 -0.271 RESID 118 (A): H 7.958 7.958 7.165 0.793 RESID 119 (I): N 115.269 115.269 117.577 -2.308 RESID 119 (I): HA 3.728 3.728 3.948 -0.220 RESID 119 (I): C 177.366 177.366 177.993 -0.627 RESID 119 (I): CA 63.669 63.669 64.500 -0.831 RESID 119 (I): CB 37.798 37.798 38.623 -0.826 RESID 119 (I): H 7.753 7.753 7.285 0.468 RESID 120 (S): N 115.135 115.135 115.179 -0.044 RESID 120 (S): HA 4.275 4.275 4.204 0.071 RESID 120 (S): C 175.084 175.084 175.541 -0.457 RESID 120 (S): CA 59.816 59.816 61.486 -1.670 RESID 120 (S): CB 63.380 63.380 62.884 0.496 RESID 120 (S): H 7.816 7.816 8.183 -0.367 RESID 121 (H): N 119.908 119.908 118.522 1.386 RESID 121 (H): HA 4.422 4.422 4.148 0.274 RESID 121 (H): C 175.029 175.029 175.719 -0.690 RESID 121 (H): CA 57.236 57.236 58.513 -1.277 RESID 121 (H): CB 29.428 29.428 29.837 -0.409 RESID 121 (H): H 7.910 7.910 7.613 0.297 RESID 122 (Y): N 118.880 118.880 116.851 2.029 RESID 122 (Y): HA 4.426 4.426 4.545 -0.119 RESID 122 (Y): C 175.276 175.276 177.617 -2.341 RESID 122 (Y): CA 58.449 58.449 58.856 -0.407 RESID 122 (Y): CB 38.604 38.604 38.559 0.044 RESID 122 (Y): H 7.766 7.766 7.797 -0.031 RESID 123 (Q): N 121.479 121.479 119.201 2.278 RESID 123 (Q): HA 4.270 4.270 4.168 0.102 RESID 123 (Q): C 174.534 174.534 176.176 -1.642 RESID 123 (Q): CA 55.512 55.512 57.385 -1.873 RESID 123 (Q): CB 29.768 29.768 29.453 0.315 RESID 123 (Q): H 7.878 7.878 8.021 -0.143 N HA C CA CB H RESID 3 (R): 2.344 0.201 -0.308 -0.797 1.049 1.006 RESID 4 (G): -0.746 ----- -2.171 0.865 ----- 0.348 RESID 5 (I): -4.011 0.688 0.621 -1.145 0.040 1.416 RESID 6 (V): 2.807 -0.160 -1.002 -0.999 0.492 1.171 RESID 7 (W): 0.017 1.242 0.019 -1.573 1.258 -0.154 RESID 8 (V): -0.476 0.698 0.039 -0.871 1.065 -0.660 RESID 9 (V): 2.822 0.444 -0.105 -1.066 0.139 0.391 RESID 10 (D): -2.835 -0.427 -0.726 1.776 -0.265 -0.185 RESID 11 (D): 6.569 -0.117 0.324 0.688 0.554 0.300 RESID 12 (D): 3.768 -0.260 0.261 -0.330 -2.877 1.626 RESID 13 (S): 3.609 -0.500 0.278 -0.678 -0.476 -0.005 RESID 14 (S): 1.480 -0.066 -0.184 0.308 -0.106 -0.308 RESID 15 (I): 0.682 -0.205 0.396 -1.518 -1.339 -0.583 RESID 16 (R): -3.315 -0.881 -1.178 2.848 0.264 -0.449 RESID 17 (W): -6.250 -0.082 ----- -0.456 -0.671 -0.557 RESID 18 (V): -0.420 0.856 1.555 -0.354 0.588 0.439 RESID 19 (L): 1.253 0.069 -1.328 0.004 0.379 0.535 RESID 20 (E): 1.219 0.057 -0.363 1.023 -0.348 0.731 RESID 21 (R): -1.786 -0.122 1.265 1.589 0.989 0.042 RESID 22 (A): 0.139 0.038 0.492 -0.336 1.147 0.209 RESID 23 (L): 0.942 -0.124 -0.075 0.848 -1.939 1.377 RESID 24 (A): -0.591 0.673 3.651 -0.131 -0.603 0.441 RESID 25 (G): 2.641 ----- -0.894 0.930 ----- -0.129 RESID 26 (A): -1.916 0.044 -1.127 -0.306 -0.300 0.032 RESID 27 (G): -0.587 ----- 0.508 0.125 ----- -0.058 RESID 28 (L): 1.987 -0.155 -0.393 0.673 -1.668 -0.068 RESID 29 (T): 0.298 0.153 -0.625 -1.923 0.029 0.056 RESID 30 (C): 7.987 0.465 -0.187 -0.515 -1.566 0.538 RESID 31 (T): 2.491 -0.083 -1.137 -0.003 -0.006 0.119 RESID 32 (T): -2.199 0.105 -0.643 -1.012 1.121 0.050 RESID 33 (F): -8.299 0.144 -0.636 -1.952 2.498 0.195 RESID 34 (E): 6.630 -0.127 1.154 0.290 0.811 0.555 RESID 35 (N): -8.349 -0.216 -1.746 -0.067 1.238 -0.677 RESID 36 (G): -2.863 ----- -1.240 -0.077 ----- -0.001 RESID 37 (N): 1.006 -0.101 2.274 0.933 -0.605 -0.294 RESID 38 (E): 1.046 -0.163 1.743 0.803 0.599 0.266 RESID 39 (V): 0.839 -0.454 -0.820 1.563 -0.433 -0.874 RESID 40 (L): -1.845 0.022 0.781 -1.104 -0.336 0.085 RESID 41 (A): 0.243 0.103 1.498 -0.035 -0.179 -0.226 RESID 42 (A): 1.725 0.046 0.329 0.490 1.395 0.028 RESID 43 (L): 0.631 1.123 -1.488 -1.843 1.124 0.465 RESID 44 (A): 0.886 0.113 -0.352 -0.059 -0.028 -0.520 RESID 45 (S): -4.526 0.259 -1.094 -1.134 1.090 0.003 RESID 46 (K): 2.418 0.153 -2.568 -0.879 2.739 0.710 RESID 47 (T): -10.718 0.137 ----- -3.563 2.420 -0.507 RESID 48 (P): ----- -0.042 -2.306 -1.290 -1.346 ----- RESID 49 (D): -2.262 -0.322 0.124 1.759 -0.698 0.507 RESID 50 (V): -3.970 -0.398 -1.627 -0.504 -0.087 -0.027 RESID 51 (L): 5.149 -0.025 -2.496 -0.094 0.204 0.192 RESID 52 (L): 7.720 0.790 -0.762 0.222 2.192 1.087 RESID 53 (S): -1.880 1.332 0.660 -3.045 2.076 0.758 RESID 54 (D): 2.984 0.536 0.514 1.065 -0.721 -0.031 RESID 55 (I): 3.055 0.416 0.936 -0.436 2.916 0.631 RESID 56 (R): 2.601 -0.043 0.900 -0.028 -1.698 0.006 RESID 57 (M): 6.058 -0.361 ----- 0.942 0.878 0.184 RESID 58 (P): ----- -0.120 -0.499 0.494 -0.776 ----- RESID 59 (G): 3.901 ----- -0.965 -0.193 ----- 0.120 RESID 60 (M): -2.075 0.101 -1.640 -0.457 1.130 -0.055 RESID 61 (D): 0.743 -0.045 -0.534 -0.451 -0.217 -0.071 RESID 62 (G): 2.262 ----- -0.647 0.460 ----- 0.301 RESID 63 (L): 0.252 -0.444 0.173 1.080 0.725 0.333 RESID 64 (A): -0.591 0.010 1.414 -0.594 -0.131 -0.334 RESID 65 (L): 5.244 -0.384 -0.454 1.191 -0.888 0.380 RESID 66 (L): -2.329 -0.234 -0.327 1.361 0.489 0.436 RESID 67 (K): 0.068 -0.366 0.208 0.608 -0.168 -0.396 RESID 68 (Q): 0.108 -0.206 1.249 1.035 0.545 0.065 RESID 69 (I): -0.908 -0.251 -0.677 0.717 0.103 0.646 RESID 70 (K): -0.582 -0.174 -0.085 -1.274 -0.669 0.599 RESID 71 (Q): -0.123 -0.171 -0.771 0.230 -0.231 -0.213 RESID 72 (R): -0.203 -0.090 0.293 0.530 -0.164 -0.749 RESID 73 (H): 0.756 -0.019 ----- -0.788 -0.492 0.595 RESID 74 (P): ----- 0.055 1.693 0.567 -0.181 ----- RESID 75 (M): 2.040 -0.116 0.535 -0.851 -1.848 1.089 RESID 76 (L): 1.093 -0.408 ----- 1.740 -0.641 0.002 RESID 77 (P): ----- -0.124 -0.102 0.187 -0.631 ----- RESID 78 (V): 3.413 0.687 -0.092 -0.666 -1.386 -0.032 RESID 79 (I): 5.434 -0.248 -0.361 -0.768 -1.912 1.310 RESID 80 (I): 1.519 0.299 -0.320 -1.184 -1.452 -0.896 RESID 81 (M): 1.531 -0.187 -1.106 -1.516 -0.088 0.591 RESID 82 (T): -5.065 0.418 -0.735 -3.797 0.219 -0.498 RESID 83 (A): 3.610 0.702 ----- -1.254 2.345 0.829 RESID 84 (H): ----- -0.285 ----- 3.730 -1.007 ----- RESID 85 (S): -1.858 -0.262 1.424 0.940 -1.345 0.995 RESID 86 (D): 0.218 0.287 -0.684 -0.891 0.517 -0.460 RESID 87 (L): 0.868 0.327 -0.359 -0.837 0.877 -0.575 RESID 88 (D): -0.004 0.065 0.935 -0.432 -0.158 -0.170 RESID 89 (A): 1.821 -0.252 -0.097 -0.192 -0.520 0.295 RESID 90 (A): -0.528 -0.148 -1.135 -0.380 0.335 -0.451 RESID 91 (V): 0.809 -0.322 1.173 -1.414 -0.388 -0.407 RESID 92 (S): 1.515 -0.186 0.410 0.734 -1.538 0.012 RESID 93 (A): -0.283 -0.144 -0.735 -0.187 -0.402 -0.526 RESID 94 (Y): -2.285 0.210 -0.081 -0.633 0.045 0.229 RESID 95 (Q): 4.017 0.026 0.602 0.713 0.159 0.236 RESID 96 (Q): 0.018 0.118 -0.563 -0.253 0.215 0.150 RESID 97 (G): 0.705 ----- 1.110 0.936 ----- 0.031 RESID 98 (A): 2.128 -0.043 0.377 2.123 -1.306 0.681 RESID 99 (F): 4.596 -0.101 ----- 2.192 -0.770 -0.634 RESID 100 (D): ----- 0.611 ----- -2.072 4.143 ----- RESID 101 (Y): -2.402 0.955 -1.433 -0.567 3.219 2.195 RESID 102 (L): 4.246 -0.426 ----- -1.028 -0.644 0.068 RESID 103 (P): ----- 0.247 -0.238 -0.414 -0.442 ----- RESID 104 (K): -2.815 -0.325 ----- -0.737 0.776 0.240 RESID 105 (P): ----- -0.180 -0.253 -0.336 2.032 ----- RESID 106 (F): 1.620 0.304 0.881 -2.053 -0.347 0.028 RESID 107 (D): -0.770 -0.122 0.339 -0.712 1.357 0.421 RESID 108 (I): 1.813 0.223 -1.166 -2.146 -0.383 0.189 RESID 109 (D): 1.348 0.051 1.334 -0.115 -0.353 -0.470 RESID 110 (E): 2.271 -0.177 0.657 0.632 -0.677 0.071 RESID 111 (A): -0.794 -0.328 -0.917 0.106 -0.029 -0.490 RESID 112 (V): -1.603 -0.417 -0.430 0.930 -0.013 -0.476 RESID 113 (A): -0.342 -0.136 ----- 0.669 -0.687 -0.052 RESID 114 (L): 1.408 -0.219 0.232 0.470 -0.379 0.347 RESID 115 (V): 0.195 -0.224 0.593 1.308 -1.209 -0.146 RESID 116 (E): -1.040 -0.210 1.512 0.880 0.356 0.559 RESID 117 (R): 0.453 -0.057 0.723 0.529 0.302 0.551 RESID 118 (A): 1.508 -0.495 0.272 0.640 -0.271 0.793 RESID 119 (I): -2.308 -0.220 -0.627 -0.831 -0.826 0.468 RESID 120 (S): -0.044 0.071 -0.457 -1.670 0.496 -0.367 RESID 121 (H): 1.386 0.274 -0.690 -1.277 -0.409 0.297 RESID 122 (Y): 2.029 -0.119 -2.341 -0.407 0.044 -0.031 RESID 123 (Q): 2.278 0.102 -1.642 -1.873 0.315 -0.143 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 113 Average Difference: -0.500 +/- 3.036 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 129 Average Difference: -0.036 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 109 Average Difference: 0.131 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 122 Average Difference: 0.145 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 115 Average Difference: -0.087 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 113 Average Difference: -0.157 +/- 0.547 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.041 0.392 RESID 2 (Q): CA 55.564 55.564 56.481 -0.917 RESID 2 (Q): CB 29.600 29.600 26.834 2.766 RESID 3 (R): N 121.252 121.252 116.908 4.344 RESID 3 (R): HA 4.365 4.365 4.170 0.195 RESID 3 (R): C 175.634 175.634 175.664 -0.030 RESID 3 (R): CA 55.991 55.991 56.964 -0.973 RESID 3 (R): CB 31.297 31.297 30.230 1.067 RESID 3 (R): H 8.429 8.429 8.037 0.392 RESID 4 (G): N 107.663 107.663 108.404 -0.741 RESID 4 (G): C 171.041 171.041 173.122 -2.081 RESID 4 (G): CA 45.316 45.316 44.354 0.962 RESID 4 (G): H 7.963 7.963 7.697 0.266 RESID 5 (I): N 122.603 122.603 125.319 -2.716 RESID 5 (I): HA 4.699 4.699 4.009 0.690 RESID 5 (I): C 175.359 175.359 175.006 0.353 RESID 5 (I): CA 60.610 60.610 61.705 -1.095 RESID 5 (I): CB 39.576 39.576 39.469 0.107 RESID 5 (I): H 9.610 9.610 8.338 1.272 RESID 6 (V): N 127.905 127.905 125.639 2.266 RESID 6 (V): HA 4.812 4.812 4.766 0.046 RESID 6 (V): C 174.204 174.204 175.250 -1.046 RESID 6 (V): CA 59.559 59.559 61.199 -1.640 RESID 6 (V): CB 34.526 34.526 33.928 0.598 RESID 6 (V): H 9.090 9.090 7.968 1.122 RESID 7 (W): N 127.467 127.467 128.807 -1.340 RESID 7 (W): HA 6.454 6.454 5.148 1.306 RESID 7 (W): C 175.056 175.056 175.450 -0.394 RESID 7 (W): CA 52.878 52.878 54.495 -1.617 RESID 7 (W): CB 33.134 33.134 30.557 2.577 RESID 7 (W): H 8.497 8.497 8.216 0.281 RESID 8 (V): N 122.068 122.068 122.461 -0.393 RESID 8 (V): HA 5.086 5.086 4.481 0.605 RESID 8 (V): C 173.874 173.874 174.780 -0.906 RESID 8 (V): CA 60.486 60.486 61.403 -0.917 RESID 8 (V): CB 35.715 35.715 34.054 1.661 RESID 8 (V): H 8.583 8.583 8.863 -0.280 RESID 9 (V): N 127.733 127.733 124.416 3.317 RESID 9 (V): HA 4.961 4.961 4.418 0.543 RESID 9 (V): C 173.131 173.131 173.361 -0.230 RESID 9 (V): CA 59.675 59.675 60.711 -1.036 RESID 9 (V): CB 32.911 32.911 35.321 -2.410 RESID 9 (V): H 9.107 9.107 7.889 1.218 RESID 10 (D): N 124.306 124.306 124.574 -0.268 RESID 10 (D): HA 4.569 4.569 4.785 -0.216 RESID 10 (D): C 175.029 175.029 174.926 0.103 RESID 10 (D): CA 54.747 54.747 55.982 -1.235 RESID 10 (D): CB 44.109 44.109 41.784 2.325 RESID 10 (D): H 7.775 7.775 8.283 -0.508 RESID 11 (D): N 126.714 126.714 116.496 10.218 RESID 11 (D): HA 4.535 4.535 4.799 -0.264 RESID 11 (D): C 175.689 175.689 174.543 1.146 RESID 11 (D): CA 55.718 55.718 54.273 1.445 RESID 11 (D): CB 42.074 42.074 42.476 -0.402 RESID 11 (D): H 9.033 9.033 8.230 0.803 RESID 12 (D): N 121.877 121.877 120.560 1.317 RESID 12 (D): HA 4.646 4.646 4.988 -0.342 RESID 12 (D): C 177.036 177.036 177.060 -0.024 RESID 12 (D): CA 53.303 53.303 53.927 -0.624 RESID 12 (D): CB 41.164 41.164 42.945 -1.781 RESID 12 (D): H 9.570 9.570 8.197 1.373 RESID 13 (S): N 123.799 123.799 117.816 5.983 RESID 13 (S): HA 3.761 3.761 4.317 -0.556 RESID 13 (S): C 176.156 176.156 176.179 -0.023 RESID 13 (S): CA 61.186 61.186 61.417 -0.231 RESID 13 (S): CB 62.749 62.749 63.224 -0.475 RESID 13 (S): H 8.850 8.850 8.735 0.115 RESID 14 (S): N 119.123 119.123 118.987 0.136 RESID 14 (S): HA 4.361 4.361 4.382 -0.021 RESID 14 (S): C 176.404 176.404 176.718 -0.314 RESID 14 (S): CA 61.730 61.730 61.440 0.290 RESID 14 (S): CB 62.548 62.548 62.331 0.217 RESID 14 (S): H 8.531 8.531 8.711 -0.180 RESID 15 (I): N 123.637 123.637 121.324 2.313 RESID 15 (I): HA 3.945 3.945 3.983 -0.038 RESID 15 (I): C 177.861 177.861 177.774 0.087 RESID 15 (I): CA 61.200 61.200 62.936 -1.736 RESID 15 (I): CB 35.886 35.886 37.075 -1.189 RESID 15 (I): H 7.206 7.206 8.268 -1.062 RESID 16 (R): N 116.694 116.694 119.333 -2.639 RESID 16 (R): HA 3.723 3.723 4.243 -0.520 RESID 16 (R): C 177.448 177.448 178.341 -0.893 RESID 16 (R): CA 61.573 61.573 58.862 2.711 RESID 16 (R): CB 30.447 30.447 29.697 0.750 RESID 16 (R): H 7.562 7.562 7.449 0.113 RESID 17 (W): N 116.848 116.848 123.642 -6.794 RESID 17 (W): HA 4.471 4.471 4.449 0.022 RESID 17 (W): CA 60.440 60.440 61.221 -0.781 RESID 17 (W): CB 29.292 29.292 29.660 -0.368 RESID 17 (W): H 8.005 8.005 8.760 -0.755 RESID 18 (V): N 116.964 116.964 116.651 0.313 RESID 18 (V): HA 3.675 3.675 2.766 0.909 RESID 18 (V): C 179.181 179.181 177.761 1.420 RESID 18 (V): CA 65.708 65.708 65.881 -0.173 RESID 18 (V): CB 31.637 31.637 31.019 0.618 RESID 18 (V): H 8.110 8.110 7.713 0.397 RESID 19 (L): N 120.186 120.186 118.898 1.288 RESID 19 (L): HA 4.075 4.075 4.074 0.001 RESID 19 (L): C 177.778 177.778 179.047 -1.269 RESID 19 (L): CA 57.822 57.822 57.321 0.501 RESID 19 (L): CB 41.781 41.781 41.572 0.209 RESID 19 (L): H 8.073 8.073 7.434 0.639 RESID 20 (E): N 120.193 120.193 120.511 -0.318 RESID 20 (E): HA 3.941 3.941 3.884 0.057 RESID 20 (E): C 178.603 178.603 178.793 -0.190 RESID 20 (E): CA 60.610 60.610 59.906 0.704 RESID 20 (E): CB 29.088 29.088 29.780 -0.692 RESID 20 (E): H 8.387 8.387 8.255 0.132 RESID 21 (R): N 116.076 116.076 117.399 -1.323 RESID 21 (R): HA 3.893 3.893 3.951 -0.058 RESID 21 (R): C 179.676 179.676 178.240 1.436 RESID 21 (R): CA 58.449 58.449 58.911 -0.462 RESID 21 (R): CB 29.853 29.853 29.271 0.582 RESID 21 (R): H 7.602 7.602 8.271 -0.669 RESID 22 (A): N 122.405 122.405 122.101 0.304 RESID 22 (A): HA 4.097 4.097 4.110 -0.013 RESID 22 (A): C 180.501 180.501 178.851 1.650 RESID 22 (A): CA 54.578 54.578 54.243 0.335 RESID 22 (A): CB 19.232 19.232 18.256 0.976 RESID 22 (A): H 7.992 7.992 7.491 0.501 RESID 23 (L): N 118.026 118.026 118.751 -0.725 RESID 23 (L): HA 4.001 4.001 4.182 -0.181 RESID 23 (L): C 178.878 178.878 179.089 -0.211 RESID 23 (L): CA 57.721 57.721 56.796 0.925 RESID 23 (L): CB 39.655 39.655 42.182 -2.527 RESID 23 (L): H 8.825 8.825 7.484 1.341 RESID 24 (A): N 122.159 122.159 122.386 -0.227 RESID 24 (A): HA 4.633 4.633 3.987 0.646 RESID 24 (A): C 183.141 183.141 179.465 3.676 RESID 24 (A): CA 54.747 54.747 54.907 -0.161 RESID 24 (A): CB 17.702 17.702 18.399 -0.697 RESID 24 (A): H 8.125 8.125 8.059 0.066 RESID 25 (G): N 106.891 106.891 103.804 3.087 RESID 25 (G): C 174.286 174.286 174.567 -0.281 RESID 25 (G): CA 46.421 46.421 45.156 1.266 RESID 25 (G): H 7.870 7.870 7.764 0.106 RESID 26 (A): N 121.819 121.819 123.523 -1.704 RESID 26 (A): HA 4.499 4.499 4.631 -0.132 RESID 26 (A): C 176.953 176.953 177.943 -0.990 RESID 26 (A): CA 51.519 51.519 51.582 -0.063 RESID 26 (A): CB 18.722 18.722 19.769 -1.047 RESID 26 (A): H 7.285 7.285 7.407 -0.122 RESID 27 (G): N 106.197 106.197 107.283 -1.086 RESID 27 (G): C 173.956 173.956 173.156 0.800 RESID 27 (G): CA 45.316 45.316 45.280 0.036 RESID 27 (G): H 7.824 7.824 7.939 -0.115 RESID 28 (L): N 120.291 120.291 117.627 2.664 RESID 28 (L): HA 4.575 4.575 4.747 -0.172 RESID 28 (L): C 175.881 175.881 176.413 -0.532 RESID 28 (L): CA 53.643 53.643 52.855 0.788 RESID 28 (L): CB 42.485 42.485 44.524 -2.039 RESID 28 (L): H 7.678 7.678 7.653 0.025 RESID 29 (T): N 118.040 118.040 116.491 1.549 RESID 29 (T): HA 4.335 4.335 4.185 0.150 RESID 29 (T): C 173.186 173.186 173.827 -0.641 RESID 29 (T): CA 62.479 62.479 64.336 -1.857 RESID 29 (T): CB 69.465 69.465 69.553 -0.088 RESID 29 (T): H 8.527 8.527 8.463 0.064 RESID 30 (C): N 128.387 128.387 121.364 7.023 RESID 30 (C): HA 5.943 5.943 5.521 0.422 RESID 30 (C): C 173.846 173.846 173.803 0.043 RESID 30 (C): CA 56.362 56.362 56.849 -0.487 RESID 30 (C): CB 29.480 29.480 30.935 -1.455 RESID 30 (C): H 8.968 8.968 8.298 0.670 RESID 31 (T): N 126.481 126.481 123.110 3.371 RESID 31 (T): HA 4.433 4.433 4.538 -0.105 RESID 31 (T): C 172.609 172.609 173.706 -1.097 RESID 31 (T): CA 61.951 61.951 62.145 -0.195 RESID 31 (T): CB 70.567 70.567 70.686 -0.119 RESID 31 (T): H 8.614 8.614 8.462 0.152 RESID 32 (T): N 116.418 116.418 118.099 -1.681 RESID 32 (T): HA 5.330 5.330 5.250 0.080 RESID 32 (T): C 172.306 172.306 173.232 -0.926 RESID 32 (T): CA 59.173 59.173 60.113 -0.940 RESID 32 (T): CB 70.917 70.917 70.611 0.306 RESID 32 (T): H 8.299 8.299 8.152 0.147 RESID 33 (F): N 118.067 118.067 124.728 -6.661 RESID 33 (F): HA 4.643 4.643 4.496 0.147 RESID 33 (F): C 174.341 174.341 176.104 -1.763 RESID 33 (F): CA 56.532 56.532 58.932 -2.400 RESID 33 (F): CB 43.309 43.309 40.334 2.975 RESID 33 (F): H 8.890 8.890 8.192 0.698 RESID 34 (E): N 118.499 118.499 111.965 6.534 RESID 34 (E): HA 4.354 4.354 4.299 0.055 RESID 34 (E): C 175.414 175.414 174.885 0.529 RESID 34 (E): CA 56.692 56.692 56.819 -0.127 RESID 34 (E): CB 31.467 31.467 30.091 1.376 RESID 34 (E): H 9.023 9.023 8.611 0.412 RESID 35 (N): N 109.907 109.907 118.159 -8.252 RESID 35 (N): HA 4.781 4.781 5.070 -0.289 RESID 35 (N): C 175.139 175.139 175.737 -0.598 RESID 35 (N): CA 52.146 52.146 52.331 -0.185 RESID 35 (N): CB 41.323 41.323 41.212 0.111 RESID 35 (N): H 7.401 7.401 7.948 -0.547 RESID 36 (G): N 106.739 106.739 108.053 -1.314 RESID 36 (G): C 174.616 174.616 175.700 -1.084 RESID 36 (G): CA 47.016 47.016 46.397 0.619 RESID 36 (G): H 8.877 8.877 8.981 -0.104 RESID 37 (N): N 120.462 120.462 117.819 2.643 RESID 37 (N): HA 4.362 4.362 4.411 -0.049 RESID 37 (N): C 178.686 178.686 176.208 2.478 RESID 37 (N): CA 56.532 56.532 55.237 1.295 RESID 37 (N): CB 37.584 37.584 37.883 -0.298 RESID 37 (N): H 8.366 8.366 8.710 -0.344 RESID 38 (E): N 119.360 119.360 116.309 3.051 RESID 38 (E): HA 4.070 4.070 4.169 -0.099 RESID 38 (E): C 179.263 179.263 177.498 1.765 RESID 38 (E): CA 58.632 58.632 57.466 1.166 RESID 38 (E): CB 30.532 30.532 28.999 1.533 RESID 38 (E): H 7.990 7.990 7.629 0.361 RESID 39 (V): N 119.259 119.259 119.444 -0.185 RESID 39 (V): HA 2.768 2.768 3.115 -0.347 RESID 39 (V): C 176.431 176.431 177.254 -0.823 RESID 39 (V): CA 64.943 64.943 65.405 -0.462 RESID 39 (V): CB 31.075 31.075 31.728 -0.653 RESID 39 (V): H 6.883 6.883 7.818 -0.935 RESID 40 (L): N 119.627 119.627 120.875 -1.248 RESID 40 (L): HA 3.927 3.927 3.901 0.026 RESID 40 (L): C 179.538 179.538 178.852 0.686 RESID 40 (L): CA 57.940 57.940 58.985 -1.045 RESID 40 (L): CB 41.068 41.068 41.392 -0.324 RESID 40 (L): H 7.692 7.692 7.472 0.220 RESID 41 (A): N 120.051 120.051 119.686 0.365 RESID 41 (A): HA 4.140 4.140 3.990 0.150 RESID 41 (A): C 180.528 180.528 178.845 1.683 RESID 41 (A): CA 54.650 54.650 54.689 -0.039 RESID 41 (A): CB 17.866 17.866 18.032 -0.166 RESID 41 (A): H 7.553 7.553 7.749 -0.196 RESID 42 (A): N 122.731 122.731 120.095 2.636 RESID 42 (A): HA 4.199 4.199 4.120 0.079 RESID 42 (A): C 180.198 180.198 180.073 0.125 RESID 42 (A): CA 55.032 55.032 54.297 0.735 RESID 42 (A): CB 19.399 19.399 17.995 1.404 RESID 42 (A): H 7.604 7.604 7.599 0.005 RESID 43 (L): N 119.131 119.131 119.810 -0.679 RESID 43 (L): HA 5.206 5.206 4.134 1.072 RESID 43 (L): C 177.421 177.421 178.672 -1.251 RESID 43 (L): CA 55.545 55.545 57.460 -1.915 RESID 43 (L): CB 42.604 42.604 41.608 0.996 RESID 43 (L): H 8.288 8.288 7.815 0.473 RESID 44 (A): N 119.065 119.065 117.639 1.426 RESID 44 (A): HA 4.229 4.229 4.060 0.169 RESID 44 (A): C 178.686 178.686 178.975 -0.289 RESID 44 (A): CA 54.238 54.238 54.299 -0.061 RESID 44 (A): CB 18.516 18.516 18.452 0.064 RESID 44 (A): H 7.302 7.302 7.729 -0.426 RESID 45 (S): N 108.656 108.656 114.104 -5.448 RESID 45 (S): HA 4.742 4.742 4.454 0.288 RESID 45 (S): C 173.296 173.296 174.216 -0.920 RESID 45 (S): CA 58.656 58.656 60.176 -1.520 RESID 45 (S): CB 65.407 65.407 64.047 1.360 RESID 45 (S): H 7.728 7.728 8.260 -0.532 RESID 46 (K): N 123.016 123.016 118.883 4.133 RESID 46 (K): HA 4.586 4.586 4.448 0.138 RESID 46 (K): C 172.719 172.719 175.346 -2.627 RESID 46 (K): CA 55.512 55.512 56.035 -0.523 RESID 46 (K): CB 36.225 36.225 33.213 3.012 RESID 46 (K): H 8.101 8.101 7.471 0.630 RESID 47 (T): N 111.780 111.780 119.746 -7.966 RESID 47 (T): HA 4.282 4.282 4.128 0.154 RESID 47 (T): CA 57.806 57.806 61.557 -3.751 RESID 47 (T): CB 70.594 70.594 67.983 2.611 RESID 47 (T): H 7.677 7.677 8.278 -0.601 RESID 48 (P): HA 3.905 3.905 3.931 -0.026 RESID 48 (P): C 172.966 172.966 175.504 -2.538 RESID 48 (P): CA 60.865 60.865 61.776 -0.910 RESID 48 (P): CB 30.277 30.277 31.854 -1.577 RESID 49 (D): N 115.035 115.035 118.149 -3.114 RESID 49 (D): HA 4.444 4.444 4.609 -0.165 RESID 49 (D): C 175.634 175.634 175.415 0.219 RESID 49 (D): CA 56.447 56.447 55.222 1.225 RESID 49 (D): CB 42.512 42.512 43.397 -0.885 RESID 49 (D): H 8.502 8.502 8.186 0.316 RESID 50 (V): N 112.082 112.082 116.593 -4.511 RESID 50 (V): HA 4.280 4.280 4.485 -0.205 RESID 50 (V): C 171.454 171.454 173.117 -1.663 RESID 50 (V): CA 60.562 60.562 61.435 -0.873 RESID 50 (V): CB 34.636 34.636 33.510 1.126 RESID 50 (V): H 7.173 7.173 7.209 -0.036 RESID 51 (L): N 128.247 128.247 128.259 -0.012 RESID 51 (L): HA 5.319 5.319 5.164 0.155 RESID 51 (L): C 173.104 173.104 175.250 -2.146 RESID 51 (L): CA 53.218 53.218 53.711 -0.493 RESID 51 (L): CB 46.506 46.506 45.171 1.335 RESID 51 (L): H 8.059 8.059 7.976 0.083 RESID 52 (L): N 128.407 128.407 122.573 5.834 RESID 52 (L): HA 5.501 5.501 5.020 0.481 RESID 52 (L): C 175.414 175.414 175.588 -0.174 RESID 52 (L): CA 54.323 54.323 54.270 0.053 RESID 52 (L): CB 44.521 44.521 42.938 1.583 RESID 52 (L): H 9.242 9.242 8.562 0.680 RESID 53 (S): N 114.946 114.946 117.578 -2.632 RESID 53 (S): HA 5.595 5.595 5.266 0.329 RESID 53 (S): C 174.644 174.644 173.630 1.014 RESID 53 (S): CA 55.954 55.954 57.215 -1.261 RESID 53 (S): CB 66.473 66.473 65.295 1.178 RESID 53 (S): H 8.695 8.695 8.021 0.674 RESID 54 (D): N 128.341 128.341 121.868 6.473 RESID 54 (D): HA 5.325 5.325 5.131 0.194 RESID 54 (D): C 176.816 176.816 175.735 1.081 RESID 54 (D): CA 54.493 54.493 53.251 1.242 RESID 54 (D): CB 42.328 42.328 43.939 -1.611 RESID 54 (D): H 7.886 7.886 8.015 -0.129 RESID 55 (I): N 121.229 121.229 124.855 -3.626 RESID 55 (I): HA 4.185 4.185 4.175 0.010 RESID 55 (I): C 175.084 175.084 174.655 0.429 RESID 55 (I): CA 61.542 61.542 61.771 -0.229 RESID 55 (I): CB 39.029 39.029 37.174 1.855 RESID 55 (I): H 8.722 8.722 8.800 -0.078 RESID 56 (R): N 124.188 124.188 123.545 0.643 RESID 56 (R): HA 4.505 4.505 4.555 -0.050 RESID 56 (R): C 175.661 175.661 174.447 1.214 RESID 56 (R): CA 55.441 55.441 55.839 -0.398 RESID 56 (R): CB 30.362 30.362 29.633 0.729 RESID 56 (R): H 8.499 8.499 8.157 0.342 RESID 57 (M): N 122.581 122.581 115.976 6.605 RESID 57 (M): HA 4.821 4.821 4.990 -0.169 RESID 57 (M): CA 53.132 53.132 53.519 -0.387 RESID 57 (M): CB 33.445 33.445 34.331 -0.886 RESID 57 (M): H 7.956 7.956 7.879 0.077 RESID 58 (P): HA 4.393 4.393 4.402 -0.009 RESID 58 (P): C 177.806 177.806 177.426 0.380 RESID 58 (P): CA 63.499 63.499 64.371 -0.872 RESID 58 (P): CB 31.807 31.807 31.643 0.164 RESID 59 (G): N 111.082 111.082 107.735 3.347 RESID 59 (G): C 173.626 173.626 175.173 -1.547 RESID 59 (G): CA 45.590 45.590 45.592 -0.002 RESID 59 (G): H 8.653 8.653 8.078 0.575 RESID 60 (M): N 120.052 120.052 120.267 -0.215 RESID 60 (M): HA 4.525 4.525 4.577 -0.052 RESID 60 (M): C 173.956 173.956 176.140 -2.184 RESID 60 (M): CA 55.047 55.047 54.882 0.165 RESID 60 (M): CB 34.506 34.506 31.645 2.861 RESID 60 (M): H 7.968 7.968 8.386 -0.418 RESID 61 (D): N 121.306 121.306 120.348 0.958 RESID 61 (D): HA 4.704 4.704 4.376 0.328 RESID 61 (D): C 176.761 176.761 176.749 0.012 RESID 61 (D): CA 53.729 53.729 57.445 -3.716 RESID 61 (D): CB 41.069 41.069 40.017 1.052 RESID 61 (D): H 8.379 8.379 8.159 0.220 RESID 62 (G): N 110.874 110.874 105.920 4.954 RESID 62 (G): C 175.194 175.194 174.682 0.512 RESID 62 (G): CA 47.101 47.101 45.685 1.416 RESID 62 (G): H 8.707 8.707 8.355 0.352 RESID 63 (L): N 121.299 121.299 121.531 -0.232 RESID 63 (L): HA 4.177 4.177 4.539 -0.362 RESID 63 (L): C 178.356 178.356 178.001 0.355 RESID 63 (L): CA 56.878 56.878 54.922 1.956 RESID 63 (L): CB 41.238 41.238 39.941 1.297 RESID 63 (L): H 8.045 8.045 7.875 0.170 RESID 64 (A): N 122.741 122.741 124.053 -1.312 RESID 64 (A): HA 4.062 4.062 3.905 0.157 RESID 64 (A): C 180.556 180.556 179.343 1.213 RESID 64 (A): CA 54.615 54.615 55.756 -1.141 RESID 64 (A): CB 18.000 18.000 18.050 -0.050 RESID 64 (A): H 7.859 7.859 7.699 0.160 RESID 65 (L): N 120.287 120.287 115.485 4.802 RESID 65 (L): HA 4.062 4.062 4.156 -0.094 RESID 65 (L): C 178.191 178.191 178.500 -0.309 RESID 65 (L): CA 58.019 58.019 57.068 0.951 RESID 65 (L): CB 41.238 41.238 41.625 -0.387 RESID 65 (L): H 8.022 8.022 7.779 0.243 RESID 66 (L): N 118.738 118.738 120.826 -2.088 RESID 66 (L): HA 3.858 3.858 4.103 -0.245 RESID 66 (L): C 178.631 178.631 178.875 -0.244 RESID 66 (L): CA 58.346 58.346 57.228 1.118 RESID 66 (L): CB 41.238 41.238 40.890 0.348 RESID 66 (L): H 8.101 8.101 7.786 0.315 RESID 67 (K): N 117.842 117.842 116.060 1.782 RESID 67 (K): HA 3.982 3.982 4.058 -0.076 RESID 67 (K): C 179.263 179.263 179.319 -0.056 RESID 67 (K): CA 59.797 59.797 59.142 0.655 RESID 67 (K): CB 32.207 32.207 31.893 0.314 RESID 67 (K): H 8.010 8.010 8.500 -0.490 RESID 68 (Q): N 118.875 118.875 118.507 0.368 RESID 68 (Q): HA 4.056 4.056 4.290 -0.234 RESID 68 (Q): C 179.071 179.071 177.913 1.158 RESID 68 (Q): CA 59.073 59.073 58.100 0.973 RESID 68 (Q): CB 28.611 28.611 27.954 0.657 RESID 68 (Q): H 7.809 7.809 7.588 0.221 RESID 69 (I): N 120.377 120.377 121.568 -1.191 RESID 69 (I): HA 3.530 3.530 3.799 -0.269 RESID 69 (I): C 177.421 177.421 178.121 -0.700 RESID 69 (I): CA 65.878 65.878 65.234 0.644 RESID 69 (I): CB 37.584 37.584 37.614 -0.030 RESID 69 (I): H 8.481 8.481 8.068 0.413 RESID 70 (K): N 117.873 117.873 117.826 0.047 RESID 70 (K): HA 3.960 3.960 4.189 -0.229 RESID 70 (K): C 178.053 178.053 178.188 -0.135 RESID 70 (K): CA 57.088 57.088 58.158 -1.070 RESID 70 (K): CB 31.212 31.212 31.735 -0.523 RESID 70 (K): H 8.220 8.220 7.572 0.648 RESID 71 (Q): N 116.315 116.315 117.234 -0.919 RESID 71 (Q): HA 3.992 3.992 4.185 -0.193 RESID 71 (Q): C 177.366 177.366 177.978 -0.612 RESID 71 (Q): CA 58.190 58.190 57.866 0.324 RESID 71 (Q): CB 28.665 28.665 29.040 -0.375 RESID 71 (Q): H 7.601 7.601 7.774 -0.173 RESID 72 (R): N 116.530 116.530 117.180 -0.650 RESID 72 (R): HA 4.030 4.030 4.138 -0.108 RESID 72 (R): C 175.826 175.826 175.583 0.243 RESID 72 (R): CA 57.222 57.222 56.530 0.692 RESID 72 (R): CB 31.802 31.802 31.424 0.378 RESID 72 (R): H 7.301 7.301 8.186 -0.885 RESID 73 (H): N 116.755 116.755 117.153 -0.398 RESID 73 (H): HA 4.960 4.960 4.859 0.101 RESID 73 (H): CA 53.218 53.218 53.596 -0.378 RESID 73 (H): CB 30.562 30.562 30.581 -0.019 RESID 73 (H): H 8.331 8.331 7.750 0.581 RESID 74 (P): HA 4.499 4.499 4.425 0.074 RESID 74 (P): C 178.466 178.466 177.110 1.356 RESID 74 (P): CA 65.113 65.113 64.692 0.421 RESID 74 (P): CB 32.095 32.095 32.201 -0.106 RESID 75 (M): N 114.814 114.814 113.848 0.966 RESID 75 (M): HA 4.567 4.567 4.635 -0.068 RESID 75 (M): C 176.046 176.046 175.262 0.784 RESID 75 (M): CA 54.266 54.266 55.250 -0.984 RESID 75 (M): CB 31.288 31.288 32.896 -1.608 RESID 75 (M): H 8.623 8.623 7.687 0.936 RESID 76 (L): N 125.533 125.533 122.973 2.560 RESID 76 (L): HA 4.305 4.305 4.661 -0.356 RESID 76 (L): CA 53.112 53.112 51.881 1.231 RESID 76 (L): CB 43.685 43.685 43.789 -0.104 RESID 76 (L): H 7.337 7.337 7.351 -0.014 RESID 77 (P): HA 4.446 4.446 4.555 -0.109 RESID 77 (P): C 174.974 174.974 175.398 -0.424 RESID 77 (P): CA 62.827 62.827 62.445 0.382 RESID 77 (P): CB 31.722 31.722 32.401 -0.679 RESID 78 (V): N 123.779 123.779 120.133 3.646 RESID 78 (V): HA 5.024 5.024 4.854 0.170 RESID 78 (V): C 175.441 175.441 175.330 0.111 RESID 78 (V): CA 60.193 60.193 60.527 -0.334 RESID 78 (V): CB 34.294 34.294 36.066 -1.772 RESID 78 (V): H 8.317 8.317 8.155 0.162 RESID 79 (I): N 128.334 128.334 120.934 7.400 RESID 79 (I): HA 4.481 4.481 4.763 -0.282 RESID 79 (I): C 174.479 174.479 174.813 -0.334 RESID 79 (I): CA 59.522 59.522 60.209 -0.688 RESID 79 (I): CB 39.963 39.963 41.736 -1.773 RESID 79 (I): H 9.292 9.292 8.112 1.180 RESID 80 (I): N 127.023 127.023 126.947 0.076 RESID 80 (I): HA 4.859 4.859 4.201 0.658 RESID 80 (I): C 175.029 175.029 175.018 0.011 RESID 80 (I): CA 58.157 58.157 60.254 -2.097 RESID 80 (I): CB 37.944 37.944 38.900 -0.956 RESID 80 (I): H 7.938 7.938 8.864 -0.926 RESID 81 (M): N 127.255 127.255 125.774 1.481 RESID 81 (M): HA 5.521 5.521 5.414 0.107 RESID 81 (M): C 174.534 174.534 175.435 -0.901 RESID 81 (M): CA 53.513 53.513 55.011 -1.498 RESID 81 (M): CB 35.483 35.483 36.088 -0.605 RESID 81 (M): H 8.801 8.801 8.252 0.549 RESID 82 (T): N 112.857 112.857 117.344 -4.487 RESID 82 (T): HA 4.914 4.914 4.549 0.365 RESID 82 (T): C 172.581 172.581 174.593 -2.012 RESID 82 (T): CA 59.561 59.561 64.214 -4.653 RESID 82 (T): CB 69.989 69.989 69.391 0.598 RESID 82 (T): H 7.623 7.623 8.439 -0.816 RESID 83 (A): N 129.541 129.541 123.593 5.948 RESID 83 (A): HA 4.708 4.708 3.943 0.765 RESID 83 (A): CA 52.538 52.538 54.154 -1.616 RESID 83 (A): CB 19.147 19.147 16.896 2.251 RESID 83 (A): H 9.149 9.149 8.227 0.922 RESID 84 (H): HA 4.272 4.272 4.466 -0.194 RESID 84 (H): CA 59.700 59.700 54.742 4.958 RESID 84 (H): CB 30.018 30.018 29.648 0.370 RESID 85 (S): N 112.633 112.633 114.849 -2.216 RESID 85 (S): HA 4.198 4.198 4.019 0.179 RESID 85 (S): C 174.506 174.506 173.484 1.022 RESID 85 (S): CA 59.823 59.823 60.366 -0.543 RESID 85 (S): CB 62.693 62.693 62.734 -0.041 RESID 85 (S): H 8.224 8.224 8.543 -0.319 RESID 86 (D): N 120.886 120.886 125.387 -4.501 RESID 86 (D): HA 4.936 4.936 4.402 0.534 RESID 86 (D): C 175.881 175.881 176.663 -0.782 RESID 86 (D): CA 53.934 53.934 55.529 -1.595 RESID 86 (D): CB 42.003 42.003 40.936 1.067 RESID 86 (D): H 7.608 7.608 7.843 -0.235 RESID 87 (L): N 121.913 121.913 121.505 0.408 RESID 87 (L): HA 3.919 3.919 3.766 0.153 RESID 87 (L): C 177.586 177.586 177.866 -0.280 RESID 87 (L): CA 57.837 57.837 58.285 -0.448 RESID 87 (L): CB 42.315 42.315 41.805 0.510 RESID 87 (L): H 7.498 7.498 7.452 0.046 RESID 88 (D): N 117.621 117.621 118.297 -0.676 RESID 88 (D): HA 4.272 4.272 4.189 0.083 RESID 88 (D): C 178.246 178.246 177.611 0.635 RESID 88 (D): CA 56.810 56.810 57.862 -1.052 RESID 88 (D): CB 40.134 40.134 40.615 -0.482 RESID 88 (D): H 8.322 8.322 8.824 -0.502 RESID 89 (A): N 122.874 122.874 120.159 2.715 RESID 89 (A): HA 4.094 4.094 4.381 -0.287 RESID 89 (A): C 179.346 179.346 179.128 0.218 RESID 89 (A): CA 54.153 54.153 54.116 0.037 RESID 89 (A): CB 18.261 18.261 18.573 -0.312 RESID 89 (A): H 7.838 7.838 7.348 0.490 RESID 90 (A): N 121.673 121.673 122.047 -0.374 RESID 90 (A): HA 3.933 3.933 4.176 -0.243 RESID 90 (A): C 178.686 178.686 180.280 -1.594 RESID 90 (A): CA 54.663 54.663 54.806 -0.143 RESID 90 (A): CB 18.382 18.382 18.214 0.168 RESID 90 (A): H 7.896 7.896 7.674 0.222 RESID 91 (V): N 117.749 117.749 119.363 -1.614 RESID 91 (V): HA 3.612 3.612 3.935 -0.323 RESID 91 (V): C 178.411 178.411 177.440 0.971 RESID 91 (V): CA 65.181 65.181 65.875 -0.694 RESID 91 (V): CB 31.637 31.637 31.484 0.153 RESID 91 (V): H 8.098 8.098 8.692 -0.594 RESID 92 (S): N 114.942 114.942 113.730 1.212 RESID 92 (S): HA 4.231 4.231 4.441 -0.210 RESID 92 (S): C 175.826 175.826 175.500 0.326 RESID 92 (S): CA 60.649 60.649 59.904 0.745 RESID 92 (S): CB 63.063 63.063 63.960 -0.897 RESID 92 (S): H 7.825 7.825 7.776 0.049 RESID 93 (A): N 122.580 122.580 124.736 -2.156 RESID 93 (A): HA 4.057 4.057 4.176 -0.119 RESID 93 (A): C 178.906 178.906 179.260 -0.354 RESID 93 (A): CA 54.317 54.317 54.424 -0.107 RESID 93 (A): CB 18.297 18.297 18.354 -0.057 RESID 93 (A): H 7.861 7.861 8.173 -0.312 RESID 94 (Y): N 118.447 118.447 120.706 -2.259 RESID 94 (Y): HA 4.492 4.492 4.269 0.223 RESID 94 (Y): C 177.393 177.393 177.485 -0.092 RESID 94 (Y): CA 59.251 59.251 60.040 -0.789 RESID 94 (Y): CB 38.434 38.434 38.414 0.020 RESID 94 (Y): H 8.150 8.150 7.911 0.239 RESID 95 (Q): N 119.787 119.787 115.564 4.223 RESID 95 (Q): HA 4.043 4.043 4.014 0.029 RESID 95 (Q): C 176.981 176.981 176.274 0.707 RESID 95 (Q): CA 57.466 57.466 56.788 0.679 RESID 95 (Q): CB 28.089 28.089 27.939 0.150 RESID 95 (Q): H 8.271 8.271 8.041 0.230 RESID 96 (Q): N 117.878 117.878 116.949 0.929 RESID 96 (Q): HA 4.345 4.345 4.250 0.095 RESID 96 (Q): C 175.854 175.854 176.083 -0.229 RESID 96 (Q): CA 56.171 56.171 55.986 0.185 RESID 96 (Q): CB 28.475 28.475 28.168 0.307 RESID 96 (Q): H 7.944 7.944 7.617 0.327 RESID 97 (G): N 106.670 106.670 105.940 0.730 RESID 97 (G): C 174.231 174.231 172.845 1.386 RESID 97 (G): CA 45.486 45.486 44.677 0.809 RESID 97 (G): H 7.949 7.949 8.207 -0.258 RESID 98 (A): N 122.898 122.898 121.579 1.319 RESID 98 (A): HA 4.375 4.375 4.541 -0.166 RESID 98 (A): C 175.991 175.991 175.454 0.537 RESID 98 (A): CA 52.168 52.168 49.820 2.348 RESID 98 (A): CB 18.969 18.969 20.455 -1.486 RESID 98 (A): H 7.808 7.808 7.173 0.635 RESID 99 (F): N 123.484 123.484 120.122 3.362 RESID 99 (F): HA 4.350 4.350 4.398 -0.048 RESID 99 (F): CA 59.456 59.456 57.398 2.058 RESID 99 (F): CB 40.440 40.440 41.034 -0.594 RESID 99 (F): H 7.704 7.704 8.256 -0.552 RESID 100 (D): HA 4.504 4.504 3.837 0.667 RESID 100 (D): CA 52.482 52.482 54.514 -2.032 RESID 100 (D): CB 44.200 44.200 40.366 3.834 RESID 101 (Y): N 118.148 118.148 119.634 -1.486 RESID 101 (Y): HA 5.448 5.448 4.470 0.978 RESID 101 (Y): C 173.159 173.159 174.612 -1.453 RESID 101 (Y): CA 55.987 55.987 56.203 -0.216 RESID 101 (Y): CB 41.898 41.898 39.157 2.741 RESID 101 (Y): H 9.546 9.546 7.266 2.280 RESID 102 (L): N 124.100 124.100 120.071 4.029 RESID 102 (L): HA 4.720 4.720 5.061 -0.341 RESID 102 (L): CA 50.499 50.499 51.601 -1.102 RESID 102 (L): CB 45.061 45.061 45.426 -0.365 RESID 102 (L): H 8.901 8.901 8.779 0.122 RESID 103 (P): HA 4.893 4.893 4.672 0.221 RESID 103 (P): C 175.524 175.524 175.874 -0.350 RESID 103 (P): CA 61.885 61.885 62.716 -0.831 RESID 103 (P): CB 31.807 31.807 33.217 -1.410 RESID 104 (K): N 118.848 118.848 120.734 -1.886 RESID 104 (K): HA 4.513 4.513 4.933 -0.420 RESID 104 (K): CA 53.218 53.218 52.578 0.640 RESID 104 (K): CB 34.744 34.744 32.383 2.361 RESID 104 (K): H 8.279 8.279 8.040 0.239 RESID 105 (P): HA 4.299 4.299 4.311 -0.012 RESID 105 (P): C 175.001 175.001 175.858 -0.857 RESID 105 (P): CA 62.394 62.394 62.647 -0.252 RESID 105 (P): CB 34.095 34.095 32.105 1.990 RESID 106 (F): N 116.607 116.607 115.490 1.117 RESID 106 (F): HA 5.170 5.170 4.700 0.470 RESID 106 (F): C 175.221 175.221 174.230 0.991 RESID 106 (F): CA 53.435 53.435 56.223 -2.788 RESID 106 (F): CB 40.400 40.400 40.127 0.273 RESID 106 (F): H 7.457 7.457 7.561 -0.104 RESID 107 (D): N 122.214 122.214 122.083 0.131 RESID 107 (D): HA 4.832 4.832 5.003 -0.171 RESID 107 (D): C 177.778 177.778 177.375 0.403 RESID 107 (D): CA 53.242 53.242 53.549 -0.307 RESID 107 (D): CB 42.597 42.597 41.370 1.227 RESID 107 (D): H 9.022 9.022 8.542 0.480 RESID 108 (I): N 127.706 127.706 125.395 2.311 RESID 108 (I): HA 3.965 3.965 3.753 0.212 RESID 108 (I): C 176.046 176.046 177.142 -1.096 RESID 108 (I): CA 62.989 62.989 64.748 -1.759 RESID 108 (I): CB 37.754 37.754 38.039 -0.285 RESID 108 (I): H 8.860 8.860 8.784 0.076 RESID 109 (D): N 120.058 120.058 119.089 0.969 RESID 109 (D): HA 4.388 4.388 4.363 0.025 RESID 109 (D): C 179.786 179.786 179.218 0.568 RESID 109 (D): CA 57.494 57.494 57.592 -0.098 RESID 109 (D): CB 40.054 40.054 39.932 0.122 RESID 109 (D): H 8.079 8.079 8.644 -0.565 RESID 110 (E): N 121.559 121.559 119.373 2.186 RESID 110 (E): HA 4.068 4.068 4.193 -0.125 RESID 110 (E): C 179.043 179.043 178.537 0.506 RESID 110 (E): CA 58.826 58.826 58.358 0.468 RESID 110 (E): CB 29.343 29.343 29.997 -0.654 RESID 110 (E): H 8.012 8.012 8.105 -0.093 RESID 111 (A): N 122.267 122.267 123.622 -1.355 RESID 111 (A): HA 3.754 3.754 3.967 -0.213 RESID 111 (A): C 178.493 178.493 179.576 -1.083 RESID 111 (A): CA 55.172 55.172 55.362 -0.190 RESID 111 (A): CB 18.382 18.382 18.238 0.144 RESID 111 (A): H 7.897 7.897 7.844 0.053 RESID 112 (V): N 116.527 116.527 117.527 -1.000 RESID 112 (V): HA 3.167 3.167 3.624 -0.457 RESID 112 (V): C 177.201 177.201 178.015 -0.814 RESID 112 (V): CA 67.145 67.145 66.668 0.477 RESID 112 (V): CB 31.552 31.552 31.036 0.516 RESID 112 (V): H 8.018 8.018 8.488 -0.470 RESID 113 (A): N 119.895 119.895 120.784 -0.889 RESID 113 (A): HA 4.138 4.138 4.274 -0.136 RESID 113 (A): CA 54.832 54.832 53.868 0.964 RESID 113 (A): CB 17.872 17.872 18.920 -1.048 RESID 113 (A): H 7.673 7.673 7.341 0.332 RESID 114 (L): N 120.650 120.650 120.701 -0.051 RESID 114 (L): HA 4.083 4.083 4.125 -0.042 RESID 114 (L): C 178.466 178.466 178.484 -0.018 RESID 114 (L): CA 58.020 58.020 57.654 0.366 RESID 114 (L): CB 41.833 41.833 42.102 -0.269 RESID 114 (L): H 7.840 7.840 7.692 0.148 RESID 115 (V): N 119.480 119.480 118.698 0.782 RESID 115 (V): HA 3.212 3.212 3.445 -0.233 RESID 115 (V): C 177.448 177.448 177.010 0.438 RESID 115 (V): CA 67.201 67.201 66.416 0.785 RESID 115 (V): CB 30.672 30.672 31.919 -1.248 RESID 115 (V): H 7.824 7.824 8.102 -0.278 RESID 116 (E): N 117.473 117.473 118.527 -1.054 RESID 116 (E): HA 3.789 3.789 3.923 -0.134 RESID 116 (E): C 179.566 179.566 178.494 1.072 RESID 116 (E): CA 59.930 59.930 59.349 0.581 RESID 116 (E): CB 29.096 29.096 29.387 -0.290 RESID 116 (E): H 8.465 8.465 7.828 0.637 RESID 117 (R): N 120.128 120.128 119.055 1.073 RESID 117 (R): HA 4.064 4.064 4.097 -0.033 RESID 117 (R): C 178.438 178.438 177.193 1.245 RESID 117 (R): CA 59.278 59.278 58.476 0.802 RESID 117 (R): CB 30.277 30.277 30.063 0.214 RESID 117 (R): H 8.012 8.012 7.526 0.486 RESID 118 (A): N 122.270 122.270 120.529 1.741 RESID 118 (A): HA 3.456 3.456 3.834 -0.378 RESID 118 (A): C 178.741 178.741 178.307 0.434 RESID 118 (A): CA 54.578 54.578 53.929 0.649 RESID 118 (A): CB 18.158 18.158 19.115 -0.957 RESID 118 (A): H 7.958 7.958 7.308 0.650 RESID 119 (I): N 115.269 115.269 117.120 -1.851 RESID 119 (I): HA 3.728 3.728 4.288 -0.560 RESID 119 (I): C 177.366 177.366 178.517 -1.151 RESID 119 (I): CA 63.669 63.669 64.072 -0.403 RESID 119 (I): CB 37.798 37.798 38.547 -0.749 RESID 119 (I): H 7.753 7.753 7.766 -0.013 RESID 120 (S): N 115.135 115.135 115.476 -0.341 RESID 120 (S): HA 4.275 4.275 4.124 0.151 RESID 120 (S): C 175.084 175.084 176.012 -0.928 RESID 120 (S): CA 59.816 59.816 61.221 -1.405 RESID 120 (S): CB 63.380 63.380 62.706 0.674 RESID 120 (S): H 7.816 7.816 8.295 -0.479 RESID 121 (H): N 119.908 119.908 118.865 1.043 RESID 121 (H): HA 4.422 4.422 4.273 0.149 RESID 121 (H): C 175.029 175.029 176.116 -1.087 RESID 121 (H): CA 57.236 57.236 58.575 -1.339 RESID 121 (H): CB 29.428 29.428 29.362 0.066 RESID 121 (H): H 7.910 7.910 7.773 0.137 RESID 122 (Y): N 118.880 118.880 116.999 1.881 RESID 122 (Y): HA 4.426 4.426 4.436 -0.010 RESID 122 (Y): C 175.276 175.276 177.579 -2.303 RESID 122 (Y): CA 58.449 58.449 59.481 -1.032 RESID 122 (Y): CB 38.604 38.604 38.849 -0.245 RESID 122 (Y): H 7.766 7.766 7.898 -0.132 RESID 123 (Q): N 121.479 121.479 119.165 2.314 RESID 123 (Q): HA 4.270 4.270 4.186 0.084 RESID 123 (Q): C 174.534 174.534 176.139 -1.605 RESID 123 (Q): CA 55.512 55.512 57.795 -2.284 RESID 123 (Q): CB 29.768 29.768 29.301 0.467 RESID 123 (Q): H 7.878 7.878 7.853 0.025 N HA C CA CB H RESID 3 (R): 4.344 0.195 -0.030 -0.973 1.067 0.392 RESID 4 (G): -0.741 ----- -2.081 0.962 ----- 0.266 RESID 5 (I): -2.716 0.690 0.353 -1.095 0.107 1.272 RESID 6 (V): 2.266 0.046 -1.046 -1.640 0.598 1.122 RESID 7 (W): -1.340 1.306 -0.394 -1.617 2.577 0.281 RESID 8 (V): -0.393 0.605 -0.906 -0.917 1.661 -0.280 RESID 9 (V): 3.317 0.543 -0.230 -1.036 -2.410 1.218 RESID 10 (D): -0.268 -0.216 0.103 -1.235 2.325 -0.508 RESID 11 (D): 10.218 -0.264 1.146 1.445 -0.402 0.803 RESID 12 (D): 1.317 -0.342 -0.024 -0.624 -1.781 1.373 RESID 13 (S): 5.983 -0.556 -0.023 -0.231 -0.475 0.115 RESID 14 (S): 0.136 -0.021 -0.314 0.290 0.217 -0.180 RESID 15 (I): 2.313 -0.038 0.087 -1.736 -1.189 -1.062 RESID 16 (R): -2.639 -0.520 -0.893 2.711 0.750 0.113 RESID 17 (W): -6.794 0.022 ----- -0.781 -0.368 -0.755 RESID 18 (V): 0.313 0.909 1.420 -0.173 0.618 0.397 RESID 19 (L): 1.288 0.001 -1.269 0.501 0.209 0.639 RESID 20 (E): -0.318 0.057 -0.190 0.704 -0.692 0.132 RESID 21 (R): -1.323 -0.058 1.436 -0.462 0.582 -0.669 RESID 22 (A): 0.304 -0.013 1.650 0.335 0.976 0.501 RESID 23 (L): -0.725 -0.181 -0.211 0.925 -2.527 1.341 RESID 24 (A): -0.227 0.646 3.676 -0.161 -0.697 0.066 RESID 25 (G): 3.087 ----- -0.281 1.266 ----- 0.106 RESID 26 (A): -1.704 -0.132 -0.990 -0.063 -1.047 -0.122 RESID 27 (G): -1.086 ----- 0.800 0.036 ----- -0.115 RESID 28 (L): 2.664 -0.172 -0.532 0.788 -2.039 0.025 RESID 29 (T): 1.549 0.150 -0.641 -1.857 -0.088 0.064 RESID 30 (C): 7.023 0.422 0.043 -0.487 -1.455 0.670 RESID 31 (T): 3.371 -0.105 -1.097 -0.195 -0.119 0.152 RESID 32 (T): -1.681 0.080 -0.926 -0.940 0.306 0.147 RESID 33 (F): -6.661 0.147 -1.763 -2.400 2.975 0.698 RESID 34 (E): 6.534 0.055 0.529 -0.127 1.376 0.412 RESID 35 (N): -8.252 -0.289 -0.598 -0.185 0.111 -0.547 RESID 36 (G): -1.314 ----- -1.084 0.619 ----- -0.104 RESID 37 (N): 2.643 -0.049 2.478 1.295 -0.298 -0.344 RESID 38 (E): 3.051 -0.099 1.765 1.166 1.533 0.361 RESID 39 (V): -0.185 -0.347 -0.823 -0.462 -0.653 -0.935 RESID 40 (L): -1.248 0.026 0.686 -1.045 -0.324 0.220 RESID 41 (A): 0.365 0.150 1.683 -0.039 -0.166 -0.196 RESID 42 (A): 2.636 0.079 0.125 0.735 1.404 0.005 RESID 43 (L): -0.679 1.072 -1.251 -1.915 0.996 0.473 RESID 44 (A): 1.426 0.169 -0.289 -0.061 0.064 -0.426 RESID 45 (S): -5.448 0.288 -0.920 -1.520 1.360 -0.532 RESID 46 (K): 4.133 0.138 -2.627 -0.523 3.012 0.630 RESID 47 (T): -7.966 0.154 ----- -3.751 2.611 -0.601 RESID 48 (P): ----- -0.026 -2.538 -0.910 -1.577 ----- RESID 49 (D): -3.114 -0.165 0.219 1.225 -0.885 0.316 RESID 50 (V): -4.511 -0.205 -1.663 -0.873 1.126 -0.036 RESID 51 (L): -0.012 0.155 -2.146 -0.493 1.335 0.083 RESID 52 (L): 5.834 0.481 -0.174 0.053 1.583 0.680 RESID 53 (S): -2.632 0.329 1.014 -1.261 1.178 0.674 RESID 54 (D): 6.473 0.194 1.081 1.242 -1.611 -0.129 RESID 55 (I): -3.626 0.010 0.429 -0.229 1.855 -0.078 RESID 56 (R): 0.643 -0.050 1.214 -0.398 0.729 0.342 RESID 57 (M): 6.605 -0.169 ----- -0.387 -0.886 0.077 RESID 58 (P): ----- -0.009 0.380 -0.872 0.164 ----- RESID 59 (G): 3.347 ----- -1.547 -0.002 ----- 0.575 RESID 60 (M): -0.215 -0.052 -2.184 0.165 2.861 -0.418 RESID 61 (D): 0.958 0.328 0.012 -3.716 1.052 0.220 RESID 62 (G): 4.954 ----- 0.512 1.416 ----- 0.352 RESID 63 (L): -0.232 -0.362 0.355 1.956 1.297 0.170 RESID 64 (A): -1.312 0.157 1.213 -1.141 -0.050 0.160 RESID 65 (L): 4.802 -0.094 -0.309 0.951 -0.387 0.243 RESID 66 (L): -2.088 -0.245 -0.244 1.118 0.348 0.315 RESID 67 (K): 1.782 -0.076 -0.056 0.655 0.314 -0.490 RESID 68 (Q): 0.368 -0.234 1.158 0.973 0.657 0.221 RESID 69 (I): -1.191 -0.269 -0.700 0.644 -0.030 0.413 RESID 70 (K): 0.047 -0.229 -0.135 -1.070 -0.523 0.648 RESID 71 (Q): -0.919 -0.193 -0.612 0.324 -0.375 -0.173 RESID 72 (R): -0.650 -0.108 0.243 0.692 0.378 -0.885 RESID 73 (H): -0.398 0.101 ----- -0.378 -0.019 0.581 RESID 74 (P): ----- 0.074 1.356 0.421 -0.106 ----- RESID 75 (M): 0.966 -0.068 0.784 -0.984 -1.608 0.936 RESID 76 (L): 2.560 -0.356 ----- 1.231 -0.104 -0.014 RESID 77 (P): ----- -0.109 -0.424 0.382 -0.679 ----- RESID 78 (V): 3.646 0.170 0.111 -0.334 -1.772 0.162 RESID 79 (I): 7.400 -0.282 -0.334 -0.688 -1.773 1.180 RESID 80 (I): 0.076 0.658 0.011 -2.097 -0.956 -0.926 RESID 81 (M): 1.481 0.107 -0.901 -1.498 -0.605 0.549 RESID 82 (T): -4.487 0.365 -2.012 -4.653 0.598 -0.816 RESID 83 (A): 5.948 0.765 ----- -1.616 2.251 0.922 RESID 84 (H): ----- -0.194 ----- 4.958 0.370 ----- RESID 85 (S): -2.216 0.179 1.022 -0.543 -0.041 -0.319 RESID 86 (D): -4.501 0.534 -0.782 -1.595 1.067 -0.235 RESID 87 (L): 0.408 0.153 -0.280 -0.448 0.510 0.046 RESID 88 (D): -0.676 0.083 0.635 -1.052 -0.482 -0.502 RESID 89 (A): 2.715 -0.287 0.218 0.037 -0.312 0.490 RESID 90 (A): -0.374 -0.243 -1.594 -0.143 0.168 0.222 RESID 91 (V): -1.614 -0.323 0.971 -0.694 0.153 -0.594 RESID 92 (S): 1.212 -0.210 0.326 0.745 -0.897 0.049 RESID 93 (A): -2.156 -0.119 -0.354 -0.107 -0.057 -0.312 RESID 94 (Y): -2.259 0.223 -0.092 -0.789 0.020 0.239 RESID 95 (Q): 4.223 0.029 0.707 0.679 0.150 0.230 RESID 96 (Q): 0.929 0.095 -0.229 0.185 0.307 0.327 RESID 97 (G): 0.730 ----- 1.386 0.809 ----- -0.258 RESID 98 (A): 1.319 -0.166 0.537 2.348 -1.486 0.635 RESID 99 (F): 3.362 -0.048 ----- 2.058 -0.594 -0.552 RESID 100 (D): ----- 0.667 ----- -2.032 3.834 ----- RESID 101 (Y): -1.486 0.978 -1.453 -0.216 2.741 2.280 RESID 102 (L): 4.029 -0.341 ----- -1.102 -0.365 0.122 RESID 103 (P): ----- 0.221 -0.350 -0.831 -1.410 ----- RESID 104 (K): -1.886 -0.420 ----- 0.640 2.361 0.239 RESID 105 (P): ----- -0.012 -0.857 -0.252 1.990 ----- RESID 106 (F): 1.117 0.470 0.991 -2.788 0.273 -0.104 RESID 107 (D): 0.131 -0.171 0.403 -0.307 1.227 0.480 RESID 108 (I): 2.311 0.212 -1.096 -1.759 -0.285 0.076 RESID 109 (D): 0.969 0.025 0.568 -0.098 0.122 -0.565 RESID 110 (E): 2.186 -0.125 0.506 0.468 -0.654 -0.093 RESID 111 (A): -1.355 -0.213 -1.083 -0.190 0.144 0.053 RESID 112 (V): -1.000 -0.457 -0.814 0.477 0.516 -0.470 RESID 113 (A): -0.889 -0.136 ----- 0.964 -1.048 0.332 RESID 114 (L): -0.051 -0.042 -0.018 0.366 -0.269 0.148 RESID 115 (V): 0.782 -0.233 0.438 0.785 -1.248 -0.278 RESID 116 (E): -1.054 -0.134 1.072 0.581 -0.290 0.637 RESID 117 (R): 1.073 -0.033 1.245 0.802 0.214 0.486 RESID 118 (A): 1.741 -0.378 0.434 0.649 -0.957 0.650 RESID 119 (I): -1.851 -0.560 -1.151 -0.403 -0.749 -0.013 RESID 120 (S): -0.341 0.151 -0.928 -1.405 0.674 -0.479 RESID 121 (H): 1.043 0.149 -1.087 -1.339 0.066 0.137 RESID 122 (Y): 1.881 -0.010 -2.303 -1.032 -0.245 -0.132 RESID 123 (Q): 2.314 0.084 -1.605 -2.284 0.467 0.025 DATA CS_STAT_INFO N RMS: 3.180 ppm Count: 113 Average Difference: -0.530 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 129 Average Difference: -0.048 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 109 Average Difference: 0.128 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 122 Average Difference: 0.241 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 115 Average Difference: -0.202 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 113 Average Difference: -0.137 +/- 0.545 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.478 -0.045 RESID 2 (Q): CA 55.564 55.564 57.660 -2.096 RESID 2 (Q): CB 29.600 29.600 29.412 0.188 RESID 3 (R): N 121.252 121.252 119.264 1.988 RESID 3 (R): HA 4.365 4.365 4.446 -0.081 RESID 3 (R): C 175.634 175.634 175.112 0.522 RESID 3 (R): CA 55.991 55.991 56.278 -0.287 RESID 3 (R): CB 31.297 31.297 30.522 0.775 RESID 3 (R): H 8.429 8.429 8.776 -0.347 RESID 4 (G): N 107.663 107.663 109.416 -1.753 RESID 4 (G): C 171.041 171.041 173.563 -2.522 RESID 4 (G): CA 45.316 45.316 45.048 0.268 RESID 4 (G): H 7.963 7.963 8.051 -0.088 RESID 5 (I): N 122.603 122.603 125.124 -2.521 RESID 5 (I): HA 4.699 4.699 4.009 0.690 RESID 5 (I): C 175.359 175.359 174.996 0.363 RESID 5 (I): CA 60.610 60.610 61.917 -1.307 RESID 5 (I): CB 39.576 39.576 39.266 0.310 RESID 5 (I): H 9.610 9.610 8.151 1.459 RESID 6 (V): N 127.905 127.905 125.289 2.616 RESID 6 (V): HA 4.812 4.812 5.043 -0.231 RESID 6 (V): C 174.204 174.204 175.679 -1.475 RESID 6 (V): CA 59.559 59.559 60.567 -1.008 RESID 6 (V): CB 34.526 34.526 33.783 0.743 RESID 6 (V): H 9.090 9.090 7.871 1.219 RESID 7 (W): N 127.467 127.467 127.594 -0.127 RESID 7 (W): HA 6.454 6.454 5.308 1.146 RESID 7 (W): C 175.056 175.056 175.252 -0.196 RESID 7 (W): CA 52.878 52.878 54.421 -1.543 RESID 7 (W): CB 33.134 33.134 32.647 0.487 RESID 7 (W): H 8.497 8.497 8.301 0.196 RESID 8 (V): N 122.068 122.068 118.416 3.652 RESID 8 (V): HA 5.086 5.086 4.535 0.551 RESID 8 (V): C 173.874 173.874 173.836 0.038 RESID 8 (V): CA 60.486 60.486 61.020 -0.534 RESID 8 (V): CB 35.715 35.715 36.211 -0.496 RESID 8 (V): H 8.583 8.583 9.501 -0.918 RESID 9 (V): N 127.733 127.733 125.647 2.086 RESID 9 (V): HA 4.961 4.961 4.632 0.329 RESID 9 (V): C 173.131 173.131 174.243 -1.112 RESID 9 (V): CA 59.675 59.675 60.065 -0.390 RESID 9 (V): CB 32.911 32.911 32.056 0.855 RESID 9 (V): H 9.107 9.107 8.587 0.520 RESID 10 (D): N 124.306 124.306 125.204 -0.898 RESID 10 (D): HA 4.569 4.569 4.894 -0.326 RESID 10 (D): C 175.029 175.029 174.684 0.345 RESID 10 (D): CA 54.747 54.747 52.679 2.068 RESID 10 (D): CB 44.109 44.109 43.969 0.140 RESID 10 (D): H 7.775 7.775 7.871 -0.096 RESID 11 (D): N 126.714 126.714 117.646 9.068 RESID 11 (D): HA 4.535 4.535 4.857 -0.322 RESID 11 (D): C 175.689 175.689 174.558 1.131 RESID 11 (D): CA 55.718 55.718 53.263 2.455 RESID 11 (D): CB 42.074 42.074 41.489 0.585 RESID 11 (D): H 9.033 9.033 8.510 0.523 RESID 12 (D): N 121.877 121.877 119.895 1.982 RESID 12 (D): HA 4.646 4.646 4.932 -0.286 RESID 12 (D): C 177.036 177.036 176.575 0.461 RESID 12 (D): CA 53.303 53.303 53.023 0.280 RESID 12 (D): CB 41.164 41.164 44.207 -3.043 RESID 12 (D): H 9.570 9.570 8.068 1.502 RESID 13 (S): N 123.799 123.799 117.793 6.006 RESID 13 (S): HA 3.761 3.761 4.358 -0.597 RESID 13 (S): C 176.156 176.156 176.199 -0.043 RESID 13 (S): CA 61.186 61.186 61.508 -0.322 RESID 13 (S): CB 62.749 62.749 63.289 -0.540 RESID 13 (S): H 8.850 8.850 8.830 0.020 RESID 14 (S): N 119.123 119.123 117.431 1.692 RESID 14 (S): HA 4.361 4.361 4.345 0.016 RESID 14 (S): C 176.404 176.404 176.823 -0.419 RESID 14 (S): CA 61.730 61.730 61.836 -0.106 RESID 14 (S): CB 62.548 62.548 62.416 0.133 RESID 14 (S): H 8.531 8.531 8.704 -0.173 RESID 15 (I): N 123.637 123.637 121.825 1.812 RESID 15 (I): HA 3.945 3.945 3.867 0.078 RESID 15 (I): C 177.861 177.861 178.142 -0.281 RESID 15 (I): CA 61.200 61.200 64.417 -3.217 RESID 15 (I): CB 35.886 35.886 36.745 -0.859 RESID 15 (I): H 7.206 7.206 8.268 -1.062 RESID 16 (R): N 116.694 116.694 118.818 -2.124 RESID 16 (R): HA 3.723 3.723 4.243 -0.520 RESID 16 (R): C 177.448 177.448 178.473 -1.025 RESID 16 (R): CA 61.573 61.573 58.691 2.882 RESID 16 (R): CB 30.447 30.447 29.623 0.824 RESID 16 (R): H 7.562 7.562 7.866 -0.304 RESID 17 (W): N 116.848 116.848 122.739 -5.891 RESID 17 (W): HA 4.471 4.471 4.361 0.110 RESID 17 (W): CA 60.440 60.440 61.025 -0.585 RESID 17 (W): CB 29.292 29.292 29.541 -0.249 RESID 17 (W): H 8.005 8.005 7.908 0.097 RESID 18 (V): N 116.964 116.964 119.954 -2.990 RESID 18 (V): HA 3.675 3.675 2.847 0.828 RESID 18 (V): C 179.181 179.181 177.533 1.648 RESID 18 (V): CA 65.708 65.708 65.483 0.225 RESID 18 (V): CB 31.637 31.637 31.387 0.250 RESID 18 (V): H 8.110 8.110 8.722 -0.612 RESID 19 (L): N 120.186 120.186 117.790 2.396 RESID 19 (L): HA 4.075 4.075 4.075 0.000 RESID 19 (L): C 177.778 177.778 179.000 -1.222 RESID 19 (L): CA 57.822 57.822 57.677 0.145 RESID 19 (L): CB 41.781 41.781 41.385 0.396 RESID 19 (L): H 8.073 8.073 7.505 0.568 RESID 20 (E): N 120.193 120.193 119.622 0.571 RESID 20 (E): HA 3.941 3.941 4.026 -0.085 RESID 20 (E): C 178.603 178.603 178.733 -0.130 RESID 20 (E): CA 60.610 60.610 59.410 1.200 RESID 20 (E): CB 29.088 29.088 29.787 -0.699 RESID 20 (E): H 8.387 8.387 8.194 0.193 RESID 21 (R): N 116.076 116.076 118.646 -2.570 RESID 21 (R): HA 3.893 3.893 3.876 0.017 RESID 21 (R): C 179.676 179.676 178.599 1.077 RESID 21 (R): CA 58.449 58.449 57.477 0.972 RESID 21 (R): CB 29.853 29.853 28.734 1.119 RESID 21 (R): H 7.602 7.602 7.923 -0.321 RESID 22 (A): N 122.405 122.405 121.557 0.848 RESID 22 (A): HA 4.097 4.097 4.025 0.072 RESID 22 (A): C 180.501 180.501 179.964 0.537 RESID 22 (A): CA 54.578 54.578 54.917 -0.339 RESID 22 (A): CB 19.232 19.232 18.121 1.111 RESID 22 (A): H 7.992 7.992 7.694 0.298 RESID 23 (L): N 118.026 118.026 118.085 -0.059 RESID 23 (L): HA 4.001 4.001 4.024 -0.023 RESID 23 (L): C 178.878 178.878 179.277 -0.399 RESID 23 (L): CA 57.721 57.721 57.054 0.667 RESID 23 (L): CB 39.655 39.655 41.765 -2.110 RESID 23 (L): H 8.825 8.825 7.468 1.357 RESID 24 (A): N 122.159 122.159 121.168 0.991 RESID 24 (A): HA 4.633 4.633 4.021 0.612 RESID 24 (A): C 183.141 183.141 178.742 4.399 RESID 24 (A): CA 54.747 54.747 54.354 0.393 RESID 24 (A): CB 17.702 17.702 18.585 -0.883 RESID 24 (A): H 8.125 8.125 8.255 -0.130 RESID 25 (G): N 106.891 106.891 105.294 1.597 RESID 25 (G): C 174.286 174.286 174.140 0.146 RESID 25 (G): CA 46.421 46.421 45.029 1.392 RESID 25 (G): H 7.870 7.870 7.917 -0.047 RESID 26 (A): N 121.819 121.819 122.713 -0.894 RESID 26 (A): HA 4.499 4.499 4.664 -0.165 RESID 26 (A): C 176.953 176.953 177.213 -0.260 RESID 26 (A): CA 51.519 51.519 51.171 0.348 RESID 26 (A): CB 18.722 18.722 20.477 -1.754 RESID 26 (A): H 7.285 7.285 7.344 -0.059 RESID 27 (G): N 106.197 106.197 106.872 -0.675 RESID 27 (G): C 173.956 173.956 173.394 0.562 RESID 27 (G): CA 45.316 45.316 44.384 0.932 RESID 27 (G): H 7.824 7.824 8.502 -0.678 RESID 28 (L): N 120.291 120.291 118.346 1.945 RESID 28 (L): HA 4.575 4.575 4.809 -0.234 RESID 28 (L): C 175.881 175.881 175.947 -0.066 RESID 28 (L): CA 53.643 53.643 53.509 0.134 RESID 28 (L): CB 42.485 42.485 44.523 -2.038 RESID 28 (L): H 7.678 7.678 7.135 0.543 RESID 29 (T): N 118.040 118.040 116.890 1.150 RESID 29 (T): HA 4.335 4.335 4.257 0.078 RESID 29 (T): C 173.186 173.186 174.110 -0.924 RESID 29 (T): CA 62.479 62.479 63.944 -1.465 RESID 29 (T): CB 69.465 69.465 69.458 0.007 RESID 29 (T): H 8.527 8.527 8.391 0.136 RESID 30 (C): N 128.387 128.387 120.941 7.446 RESID 30 (C): HA 5.943 5.943 5.340 0.603 RESID 30 (C): C 173.846 173.846 174.139 -0.293 RESID 30 (C): CA 56.362 56.362 56.337 0.025 RESID 30 (C): CB 29.480 29.480 31.074 -1.594 RESID 30 (C): H 8.968 8.968 8.297 0.671 RESID 31 (T): N 126.481 126.481 123.410 3.071 RESID 31 (T): HA 4.433 4.433 4.433 -0.000 RESID 31 (T): C 172.609 172.609 173.438 -0.829 RESID 31 (T): CA 61.951 61.951 61.578 0.374 RESID 31 (T): CB 70.567 70.567 70.137 0.430 RESID 31 (T): H 8.614 8.614 8.551 0.063 RESID 32 (T): N 116.418 116.418 118.875 -2.457 RESID 32 (T): HA 5.330 5.330 4.781 0.549 RESID 32 (T): C 172.306 172.306 173.221 -0.915 RESID 32 (T): CA 59.173 59.173 60.478 -1.305 RESID 32 (T): CB 70.917 70.917 69.562 1.355 RESID 32 (T): H 8.299 8.299 8.285 0.014 RESID 33 (F): N 118.067 118.067 123.725 -5.658 RESID 33 (F): HA 4.643 4.643 4.589 0.054 RESID 33 (F): C 174.341 174.341 174.980 -0.639 RESID 33 (F): CA 56.532 56.532 56.598 -0.066 RESID 33 (F): CB 43.309 43.309 42.146 1.163 RESID 33 (F): H 8.890 8.890 8.591 0.299 RESID 34 (E): N 118.499 118.499 115.099 3.400 RESID 34 (E): HA 4.354 4.354 4.805 -0.451 RESID 34 (E): C 175.414 175.414 175.034 0.380 RESID 34 (E): CA 56.692 56.692 55.501 1.191 RESID 34 (E): CB 31.467 31.467 30.855 0.612 RESID 34 (E): H 9.023 9.023 8.689 0.334 RESID 35 (N): N 109.907 109.907 117.561 -7.654 RESID 35 (N): HA 4.781 4.781 4.906 -0.125 RESID 35 (N): C 175.139 175.139 176.273 -1.134 RESID 35 (N): CA 52.146 52.146 53.145 -0.999 RESID 35 (N): CB 41.323 41.323 39.973 1.350 RESID 35 (N): H 7.401 7.401 7.556 -0.155 RESID 36 (G): N 106.739 106.739 113.812 -7.073 RESID 36 (G): C 174.616 174.616 175.092 -0.476 RESID 36 (G): CA 47.016 47.016 47.303 -0.287 RESID 36 (G): H 8.877 8.877 9.034 -0.157 RESID 37 (N): N 120.462 120.462 118.815 1.647 RESID 37 (N): HA 4.362 4.362 4.433 -0.071 RESID 37 (N): C 178.686 178.686 177.444 1.242 RESID 37 (N): CA 56.532 56.532 55.742 0.790 RESID 37 (N): CB 37.584 37.584 38.648 -1.064 RESID 37 (N): H 8.366 8.366 8.233 0.133 RESID 38 (E): N 119.360 119.360 117.980 1.380 RESID 38 (E): HA 4.070 4.070 4.210 -0.140 RESID 38 (E): C 179.263 179.263 177.605 1.658 RESID 38 (E): CA 58.632 58.632 57.987 0.645 RESID 38 (E): CB 30.532 30.532 30.039 0.493 RESID 38 (E): H 7.990 7.990 8.002 -0.012 RESID 39 (V): N 119.259 119.259 119.419 -0.160 RESID 39 (V): HA 2.768 2.768 3.085 -0.317 RESID 39 (V): C 176.431 176.431 177.305 -0.874 RESID 39 (V): CA 64.943 64.943 65.196 -0.253 RESID 39 (V): CB 31.075 31.075 31.842 -0.767 RESID 39 (V): H 6.883 6.883 7.446 -0.563 RESID 40 (L): N 119.627 119.627 120.971 -1.344 RESID 40 (L): HA 3.927 3.927 3.983 -0.056 RESID 40 (L): C 179.538 179.538 178.061 1.477 RESID 40 (L): CA 57.940 57.940 58.018 -0.078 RESID 40 (L): CB 41.068 41.068 41.558 -0.490 RESID 40 (L): H 7.692 7.692 8.305 -0.613 RESID 41 (A): N 120.051 120.051 119.933 0.118 RESID 41 (A): HA 4.140 4.140 4.139 0.001 RESID 41 (A): C 180.528 180.528 179.701 0.827 RESID 41 (A): CA 54.650 54.650 54.510 0.140 RESID 41 (A): CB 17.866 17.866 17.974 -0.108 RESID 41 (A): H 7.553 7.553 7.843 -0.290 RESID 42 (A): N 122.731 122.731 122.543 0.188 RESID 42 (A): HA 4.199 4.199 4.164 0.035 RESID 42 (A): C 180.198 180.198 180.314 -0.116 RESID 42 (A): CA 55.032 55.032 54.499 0.533 RESID 42 (A): CB 19.399 19.399 18.179 1.220 RESID 42 (A): H 7.604 7.604 7.274 0.330 RESID 43 (L): N 119.131 119.131 118.222 0.909 RESID 43 (L): HA 5.206 5.206 4.168 1.038 RESID 43 (L): C 177.421 177.421 179.128 -1.707 RESID 43 (L): CA 55.545 55.545 57.370 -1.825 RESID 43 (L): CB 42.604 42.604 41.268 1.336 RESID 43 (L): H 8.288 8.288 7.921 0.367 RESID 44 (A): N 119.065 119.065 119.308 -0.243 RESID 44 (A): HA 4.229 4.229 4.358 -0.129 RESID 44 (A): C 178.686 178.686 177.998 0.688 RESID 44 (A): CA 54.238 54.238 53.346 0.892 RESID 44 (A): CB 18.516 18.516 18.647 -0.131 RESID 44 (A): H 7.302 7.302 7.882 -0.580 RESID 45 (S): N 108.656 108.656 113.338 -4.682 RESID 45 (S): HA 4.742 4.742 4.657 0.085 RESID 45 (S): C 173.296 173.296 174.852 -1.556 RESID 45 (S): CA 58.656 58.656 59.417 -0.761 RESID 45 (S): CB 65.407 65.407 64.583 0.824 RESID 45 (S): H 7.728 7.728 7.959 -0.231 RESID 46 (K): N 123.016 123.016 120.222 2.794 RESID 46 (K): HA 4.586 4.586 4.380 0.206 RESID 46 (K): C 172.719 172.719 175.044 -2.325 RESID 46 (K): CA 55.512 55.512 57.031 -1.519 RESID 46 (K): CB 36.225 36.225 33.733 2.492 RESID 46 (K): H 8.101 8.101 7.422 0.679 RESID 47 (T): N 111.780 111.780 115.161 -3.381 RESID 47 (T): HA 4.282 4.282 3.897 0.385 RESID 47 (T): CA 57.806 57.806 62.469 -4.663 RESID 47 (T): CB 70.594 70.594 67.930 2.664 RESID 47 (T): H 7.677 7.677 7.952 -0.275 RESID 48 (P): HA 3.905 3.905 4.080 -0.175 RESID 48 (P): C 172.966 172.966 175.081 -2.115 RESID 48 (P): CA 60.865 60.865 62.474 -1.609 RESID 48 (P): CB 30.277 30.277 31.580 -1.303 RESID 49 (D): N 115.035 115.035 117.642 -2.607 RESID 49 (D): HA 4.444 4.444 4.883 -0.439 RESID 49 (D): C 175.634 175.634 175.356 0.278 RESID 49 (D): CA 56.447 56.447 54.423 2.024 RESID 49 (D): CB 42.512 42.512 43.496 -0.984 RESID 49 (D): H 8.502 8.502 8.084 0.418 RESID 50 (V): N 112.082 112.082 116.258 -4.176 RESID 50 (V): HA 4.280 4.280 4.347 -0.067 RESID 50 (V): C 171.454 171.454 172.930 -1.476 RESID 50 (V): CA 60.562 60.562 62.190 -1.628 RESID 50 (V): CB 34.636 34.636 34.061 0.575 RESID 50 (V): H 7.173 7.173 7.095 0.078 RESID 51 (L): N 128.247 128.247 126.999 1.248 RESID 51 (L): HA 5.319 5.319 5.265 0.054 RESID 51 (L): C 173.104 173.104 175.484 -2.380 RESID 51 (L): CA 53.218 53.218 53.460 -0.242 RESID 51 (L): CB 46.506 46.506 45.571 0.935 RESID 51 (L): H 8.059 8.059 8.348 -0.289 RESID 52 (L): N 128.407 128.407 120.698 7.709 RESID 52 (L): HA 5.501 5.501 4.929 0.572 RESID 52 (L): C 175.414 175.414 175.881 -0.467 RESID 52 (L): CA 54.323 54.323 54.650 -0.327 RESID 52 (L): CB 44.521 44.521 43.271 1.250 RESID 52 (L): H 9.242 9.242 8.188 1.054 RESID 53 (S): N 114.946 114.946 117.269 -2.323 RESID 53 (S): HA 5.595 5.595 4.510 1.085 RESID 53 (S): C 174.644 174.644 173.963 0.681 RESID 53 (S): CA 55.954 55.954 58.653 -2.699 RESID 53 (S): CB 66.473 66.473 64.718 1.755 RESID 53 (S): H 8.695 8.695 7.870 0.825 RESID 54 (D): N 128.341 128.341 126.988 1.353 RESID 54 (D): HA 5.325 5.325 4.852 0.473 RESID 54 (D): C 176.816 176.816 176.092 0.724 RESID 54 (D): CA 54.493 54.493 52.972 1.521 RESID 54 (D): CB 42.328 42.328 41.615 0.713 RESID 54 (D): H 7.886 7.886 8.544 -0.658 RESID 55 (I): N 121.229 121.229 119.347 1.882 RESID 55 (I): HA 4.185 4.185 3.734 0.451 RESID 55 (I): C 175.084 175.084 174.038 1.046 RESID 55 (I): CA 61.542 61.542 62.359 -0.817 RESID 55 (I): CB 39.029 39.029 35.671 3.358 RESID 55 (I): H 8.722 8.722 7.479 1.243 RESID 56 (R): N 124.188 124.188 127.323 -3.135 RESID 56 (R): HA 4.505 4.505 4.547 -0.042 RESID 56 (R): C 175.661 175.661 173.412 2.249 RESID 56 (R): CA 55.441 55.441 55.870 -0.429 RESID 56 (R): CB 30.362 30.362 31.878 -1.516 RESID 56 (R): H 8.499 8.499 8.409 0.090 RESID 57 (M): N 122.581 122.581 120.090 2.491 RESID 57 (M): HA 4.821 4.821 4.968 -0.147 RESID 57 (M): CA 53.132 53.132 54.079 -0.947 RESID 57 (M): CB 33.445 33.445 33.410 0.035 RESID 57 (M): H 7.956 7.956 7.912 0.044 RESID 58 (P): HA 4.393 4.393 4.415 -0.022 RESID 58 (P): C 177.806 177.806 177.911 -0.105 RESID 58 (P): CA 63.499 63.499 64.357 -0.858 RESID 58 (P): CB 31.807 31.807 31.992 -0.185 RESID 59 (G): N 111.082 111.082 108.494 2.588 RESID 59 (G): C 173.626 173.626 174.347 -0.721 RESID 59 (G): CA 45.590 45.590 44.712 0.878 RESID 59 (G): H 8.653 8.653 8.322 0.331 RESID 60 (M): N 120.052 120.052 120.745 -0.693 RESID 60 (M): HA 4.525 4.525 4.410 0.115 RESID 60 (M): C 173.956 173.956 176.674 -2.718 RESID 60 (M): CA 55.047 55.047 55.522 -0.475 RESID 60 (M): CB 34.506 34.506 33.823 0.683 RESID 60 (M): H 7.968 7.968 8.355 -0.387 RESID 61 (D): N 121.306 121.306 119.993 1.313 RESID 61 (D): HA 4.704 4.704 4.486 0.218 RESID 61 (D): C 176.761 176.761 177.298 -0.537 RESID 61 (D): CA 53.729 53.729 55.723 -1.994 RESID 61 (D): CB 41.069 41.069 41.189 -0.120 RESID 61 (D): H 8.379 8.379 8.516 -0.137 RESID 62 (G): N 110.874 110.874 106.883 3.991 RESID 62 (G): C 175.194 175.194 175.371 -0.177 RESID 62 (G): CA 47.101 47.101 45.971 1.131 RESID 62 (G): H 8.707 8.707 8.196 0.511 RESID 63 (L): N 121.299 121.299 121.576 -0.277 RESID 63 (L): HA 4.177 4.177 4.644 -0.467 RESID 63 (L): C 178.356 178.356 177.975 0.381 RESID 63 (L): CA 56.878 56.878 55.513 1.365 RESID 63 (L): CB 41.238 41.238 40.407 0.831 RESID 63 (L): H 8.045 8.045 7.757 0.288 RESID 64 (A): N 122.741 122.741 123.343 -0.602 RESID 64 (A): HA 4.062 4.062 4.097 -0.035 RESID 64 (A): C 180.556 180.556 178.998 1.558 RESID 64 (A): CA 54.615 54.615 55.118 -0.503 RESID 64 (A): CB 18.000 18.000 18.114 -0.114 RESID 64 (A): H 7.859 7.859 8.246 -0.387 RESID 65 (L): N 120.287 120.287 115.350 4.937 RESID 65 (L): HA 4.062 4.062 4.444 -0.382 RESID 65 (L): C 178.191 178.191 178.872 -0.681 RESID 65 (L): CA 58.019 58.019 56.700 1.319 RESID 65 (L): CB 41.238 41.238 42.223 -0.985 RESID 65 (L): H 8.022 8.022 7.708 0.314 RESID 66 (L): N 118.738 118.738 121.993 -3.255 RESID 66 (L): HA 3.858 3.858 4.058 -0.200 RESID 66 (L): C 178.631 178.631 178.708 -0.077 RESID 66 (L): CA 58.346 58.346 57.482 0.864 RESID 66 (L): CB 41.238 41.238 40.967 0.271 RESID 66 (L): H 8.101 8.101 7.770 0.331 RESID 67 (K): N 117.842 117.842 116.693 1.149 RESID 67 (K): HA 3.982 3.982 4.007 -0.025 RESID 67 (K): C 179.263 179.263 179.522 -0.259 RESID 67 (K): CA 59.797 59.797 58.799 0.998 RESID 67 (K): CB 32.207 32.207 31.748 0.459 RESID 67 (K): H 8.010 8.010 8.269 -0.259 RESID 68 (Q): N 118.875 118.875 118.517 0.358 RESID 68 (Q): HA 4.056 4.056 4.206 -0.150 RESID 68 (Q): C 179.071 179.071 178.067 1.004 RESID 68 (Q): CA 59.073 59.073 58.569 0.504 RESID 68 (Q): CB 28.611 28.611 29.074 -0.463 RESID 68 (Q): H 7.809 7.809 7.977 -0.168 RESID 69 (I): N 120.377 120.377 120.271 0.106 RESID 69 (I): HA 3.530 3.530 3.945 -0.415 RESID 69 (I): C 177.421 177.421 178.853 -1.432 RESID 69 (I): CA 65.878 65.878 64.969 0.909 RESID 69 (I): CB 37.584 37.584 37.505 0.078 RESID 69 (I): H 8.481 8.481 7.842 0.639 RESID 70 (K): N 117.873 117.873 119.157 -1.284 RESID 70 (K): HA 3.960 3.960 4.049 -0.089 RESID 70 (K): C 178.053 178.053 178.554 -0.501 RESID 70 (K): CA 57.088 57.088 59.780 -2.692 RESID 70 (K): CB 31.212 31.212 32.190 -0.978 RESID 70 (K): H 8.220 8.220 7.806 0.414 RESID 71 (Q): N 116.315 116.315 118.189 -1.874 RESID 71 (Q): HA 3.992 3.992 4.152 -0.160 RESID 71 (Q): C 177.366 177.366 178.117 -0.751 RESID 71 (Q): CA 58.190 58.190 58.355 -0.165 RESID 71 (Q): CB 28.665 28.665 28.931 -0.266 RESID 71 (Q): H 7.601 7.601 7.736 -0.135 RESID 72 (R): N 116.530 116.530 118.175 -1.645 RESID 72 (R): HA 4.030 4.030 3.997 0.033 RESID 72 (R): C 175.826 175.826 176.682 -0.856 RESID 72 (R): CA 57.222 57.222 58.049 -0.827 RESID 72 (R): CB 31.802 31.802 30.777 1.025 RESID 72 (R): H 7.301 7.301 8.029 -0.728 RESID 73 (H): N 116.755 116.755 115.834 0.921 RESID 73 (H): HA 4.960 4.960 5.034 -0.074 RESID 73 (H): CA 53.218 53.218 53.247 -0.029 RESID 73 (H): CB 30.562 30.562 29.822 0.740 RESID 73 (H): H 8.331 8.331 7.936 0.395 RESID 74 (P): HA 4.499 4.499 4.479 0.020 RESID 74 (P): C 178.466 178.466 177.112 1.354 RESID 74 (P): CA 65.113 65.113 64.730 0.383 RESID 74 (P): CB 32.095 32.095 32.214 -0.119 RESID 75 (M): N 114.814 114.814 113.356 1.458 RESID 75 (M): HA 4.567 4.567 4.761 -0.194 RESID 75 (M): C 176.046 176.046 175.578 0.468 RESID 75 (M): CA 54.266 54.266 55.042 -0.776 RESID 75 (M): CB 31.288 31.288 33.047 -1.760 RESID 75 (M): H 8.623 8.623 7.699 0.924 RESID 76 (L): N 125.533 125.533 125.879 -0.346 RESID 76 (L): HA 4.305 4.305 5.149 -0.844 RESID 76 (L): CA 53.112 53.112 51.277 1.835 RESID 76 (L): CB 43.685 43.685 43.646 0.039 RESID 76 (L): H 7.337 7.337 7.361 -0.024 RESID 77 (P): HA 4.446 4.446 4.406 0.040 RESID 77 (P): C 174.974 174.974 175.414 -0.440 RESID 77 (P): CA 62.827 62.827 62.297 0.530 RESID 77 (P): CB 31.722 31.722 32.083 -0.361 RESID 78 (V): N 123.779 123.779 121.897 1.882 RESID 78 (V): HA 5.024 5.024 4.343 0.681 RESID 78 (V): C 175.441 175.441 175.240 0.201 RESID 78 (V): CA 60.193 60.193 60.870 -0.677 RESID 78 (V): CB 34.294 34.294 35.219 -0.925 RESID 78 (V): H 8.317 8.317 8.165 0.152 RESID 79 (I): N 128.334 128.334 121.133 7.201 RESID 79 (I): HA 4.481 4.481 4.741 -0.260 RESID 79 (I): C 174.479 174.479 174.949 -0.470 RESID 79 (I): CA 59.522 59.522 60.248 -0.726 RESID 79 (I): CB 39.963 39.963 41.987 -2.024 RESID 79 (I): H 9.292 9.292 8.012 1.280 RESID 80 (I): N 127.023 127.023 126.273 0.750 RESID 80 (I): HA 4.859 4.859 4.321 0.538 RESID 80 (I): C 175.029 175.029 174.791 0.238 RESID 80 (I): CA 58.157 58.157 59.899 -1.742 RESID 80 (I): CB 37.944 37.944 39.493 -1.549 RESID 80 (I): H 7.938 7.938 8.854 -0.916 RESID 81 (M): N 127.255 127.255 125.111 2.144 RESID 81 (M): HA 5.521 5.521 5.596 -0.075 RESID 81 (M): C 174.534 174.534 175.409 -0.875 RESID 81 (M): CA 53.513 53.513 54.984 -1.471 RESID 81 (M): CB 35.483 35.483 35.616 -0.133 RESID 81 (M): H 8.801 8.801 8.438 0.363 RESID 82 (T): N 112.857 112.857 117.832 -4.975 RESID 82 (T): HA 4.914 4.914 4.491 0.423 RESID 82 (T): C 172.581 172.581 173.274 -0.693 RESID 82 (T): CA 59.561 59.561 62.965 -3.405 RESID 82 (T): CB 69.989 69.989 69.471 0.518 RESID 82 (T): H 7.623 7.623 8.232 -0.609 RESID 83 (A): N 129.541 129.541 125.279 4.262 RESID 83 (A): HA 4.708 4.708 3.992 0.716 RESID 83 (A): CA 52.538 52.538 53.817 -1.279 RESID 83 (A): CB 19.147 19.147 16.878 2.269 RESID 83 (A): H 9.149 9.149 8.267 0.882 RESID 84 (H): HA 4.272 4.272 4.569 -0.297 RESID 84 (H): CA 59.700 59.700 55.954 3.746 RESID 84 (H): CB 30.018 30.018 30.811 -0.793 RESID 85 (S): N 112.633 112.633 114.791 -2.158 RESID 85 (S): HA 4.198 4.198 4.465 -0.267 RESID 85 (S): C 174.506 174.506 173.650 0.856 RESID 85 (S): CA 59.823 59.823 58.719 1.103 RESID 85 (S): CB 62.693 62.693 64.886 -2.193 RESID 85 (S): H 8.224 8.224 7.353 0.871 RESID 86 (D): N 120.886 120.886 120.799 0.087 RESID 86 (D): HA 4.936 4.936 4.670 0.266 RESID 86 (D): C 175.881 175.881 176.205 -0.324 RESID 86 (D): CA 53.934 53.934 54.769 -0.835 RESID 86 (D): CB 42.003 42.003 42.204 -0.201 RESID 86 (D): H 7.608 7.608 8.021 -0.413 RESID 87 (L): N 121.913 121.913 120.736 1.177 RESID 87 (L): HA 3.919 3.919 3.566 0.353 RESID 87 (L): C 177.586 177.586 177.905 -0.319 RESID 87 (L): CA 57.837 57.837 58.647 -0.810 RESID 87 (L): CB 42.315 42.315 41.468 0.847 RESID 87 (L): H 7.498 7.498 8.123 -0.625 RESID 88 (D): N 117.621 117.621 117.531 0.090 RESID 88 (D): HA 4.272 4.272 4.190 0.082 RESID 88 (D): C 178.246 178.246 177.277 0.969 RESID 88 (D): CA 56.810 56.810 57.261 -0.451 RESID 88 (D): CB 40.134 40.134 40.408 -0.274 RESID 88 (D): H 8.322 8.322 8.469 -0.147 RESID 89 (A): N 122.874 122.874 121.024 1.850 RESID 89 (A): HA 4.094 4.094 4.343 -0.249 RESID 89 (A): C 179.346 179.346 179.415 -0.069 RESID 89 (A): CA 54.153 54.153 54.305 -0.152 RESID 89 (A): CB 18.261 18.261 18.833 -0.572 RESID 89 (A): H 7.838 7.838 7.569 0.269 RESID 90 (A): N 121.673 121.673 121.921 -0.248 RESID 90 (A): HA 3.933 3.933 4.035 -0.102 RESID 90 (A): C 178.686 178.686 179.651 -0.965 RESID 90 (A): CA 54.663 54.663 55.087 -0.424 RESID 90 (A): CB 18.382 18.382 18.194 0.188 RESID 90 (A): H 7.896 7.896 8.293 -0.397 RESID 91 (V): N 117.749 117.749 117.207 0.542 RESID 91 (V): HA 3.612 3.612 3.980 -0.368 RESID 91 (V): C 178.411 178.411 177.484 0.927 RESID 91 (V): CA 65.181 65.181 66.637 -1.456 RESID 91 (V): CB 31.637 31.637 31.673 -0.036 RESID 91 (V): H 8.098 8.098 8.680 -0.582 RESID 92 (S): N 114.942 114.942 114.227 0.715 RESID 92 (S): HA 4.231 4.231 4.481 -0.250 RESID 92 (S): C 175.826 175.826 175.631 0.195 RESID 92 (S): CA 60.649 60.649 59.999 0.650 RESID 92 (S): CB 63.063 63.063 64.345 -1.282 RESID 92 (S): H 7.825 7.825 7.801 0.024 RESID 93 (A): N 122.580 122.580 123.467 -0.887 RESID 93 (A): HA 4.057 4.057 4.245 -0.188 RESID 93 (A): C 178.906 178.906 179.533 -0.627 RESID 93 (A): CA 54.317 54.317 54.583 -0.266 RESID 93 (A): CB 18.297 18.297 18.643 -0.346 RESID 93 (A): H 7.861 7.861 8.462 -0.601 RESID 94 (Y): N 118.447 118.447 120.745 -2.298 RESID 94 (Y): HA 4.492 4.492 4.261 0.231 RESID 94 (Y): C 177.393 177.393 177.496 -0.103 RESID 94 (Y): CA 59.251 59.251 60.005 -0.754 RESID 94 (Y): CB 38.434 38.434 38.340 0.094 RESID 94 (Y): H 8.150 8.150 7.756 0.394 RESID 95 (Q): N 119.787 119.787 115.744 4.043 RESID 95 (Q): HA 4.043 4.043 4.040 0.003 RESID 95 (Q): C 176.981 176.981 176.556 0.425 RESID 95 (Q): CA 57.466 57.466 56.923 0.543 RESID 95 (Q): CB 28.089 28.089 27.791 0.298 RESID 95 (Q): H 8.271 8.271 7.868 0.403 RESID 96 (Q): N 117.878 117.878 119.329 -1.451 RESID 96 (Q): HA 4.345 4.345 4.279 0.066 RESID 96 (Q): C 175.854 175.854 175.841 0.013 RESID 96 (Q): CA 56.171 56.171 55.757 0.414 RESID 96 (Q): CB 28.475 28.475 28.460 0.015 RESID 96 (Q): H 7.944 7.944 7.754 0.190 RESID 97 (G): N 106.670 106.670 105.002 1.668 RESID 97 (G): C 174.231 174.231 173.090 1.141 RESID 97 (G): CA 45.486 45.486 44.839 0.647 RESID 97 (G): H 7.949 7.949 8.165 -0.216 RESID 98 (A): N 122.898 122.898 121.079 1.819 RESID 98 (A): HA 4.375 4.375 4.389 -0.014 RESID 98 (A): C 175.991 175.991 175.509 0.482 RESID 98 (A): CA 52.168 52.168 50.177 1.991 RESID 98 (A): CB 18.969 18.969 20.369 -1.399 RESID 98 (A): H 7.808 7.808 7.128 0.680 RESID 99 (F): N 123.484 123.484 119.168 4.316 RESID 99 (F): HA 4.350 4.350 4.440 -0.090 RESID 99 (F): CA 59.456 59.456 57.366 2.090 RESID 99 (F): CB 40.440 40.440 41.155 -0.715 RESID 99 (F): H 7.704 7.704 8.147 -0.443 RESID 100 (D): HA 4.504 4.504 3.874 0.630 RESID 100 (D): CA 52.482 52.482 53.620 -1.138 RESID 100 (D): CB 44.200 44.200 40.308 3.892 RESID 101 (Y): N 118.148 118.148 121.791 -3.643 RESID 101 (Y): HA 5.448 5.448 4.434 1.014 RESID 101 (Y): C 173.159 173.159 174.119 -0.960 RESID 101 (Y): CA 55.987 55.987 56.150 -0.163 RESID 101 (Y): CB 41.898 41.898 39.267 2.631 RESID 101 (Y): H 9.546 9.546 7.373 2.173 RESID 102 (L): N 124.100 124.100 120.626 3.474 RESID 102 (L): HA 4.720 4.720 5.079 -0.359 RESID 102 (L): CA 50.499 50.499 51.264 -0.765 RESID 102 (L): CB 45.061 45.061 45.318 -0.257 RESID 102 (L): H 8.901 8.901 8.636 0.265 RESID 103 (P): HA 4.893 4.893 4.655 0.238 RESID 103 (P): C 175.524 175.524 175.794 -0.270 RESID 103 (P): CA 61.885 61.885 62.299 -0.414 RESID 103 (P): CB 31.807 31.807 32.268 -0.461 RESID 104 (K): N 118.848 118.848 120.901 -2.053 RESID 104 (K): HA 4.513 4.513 4.869 -0.356 RESID 104 (K): CA 53.218 53.218 54.082 -0.864 RESID 104 (K): CB 34.744 34.744 33.913 0.831 RESID 104 (K): H 8.279 8.279 8.133 0.146 RESID 105 (P): HA 4.299 4.299 4.520 -0.221 RESID 105 (P): C 175.001 175.001 175.311 -0.310 RESID 105 (P): CA 62.394 62.394 62.775 -0.381 RESID 105 (P): CB 34.095 34.095 32.091 2.004 RESID 106 (F): N 116.607 116.607 114.498 2.109 RESID 106 (F): HA 5.170 5.170 4.787 0.383 RESID 106 (F): C 175.221 175.221 174.257 0.964 RESID 106 (F): CA 53.435 53.435 55.983 -2.548 RESID 106 (F): CB 40.400 40.400 39.885 0.515 RESID 106 (F): H 7.457 7.457 7.354 0.103 RESID 107 (D): N 122.214 122.214 122.055 0.159 RESID 107 (D): HA 4.832 4.832 5.084 -0.252 RESID 107 (D): C 177.778 177.778 177.446 0.332 RESID 107 (D): CA 53.242 53.242 53.629 -0.387 RESID 107 (D): CB 42.597 42.597 41.300 1.296 RESID 107 (D): H 9.022 9.022 8.819 0.203 RESID 108 (I): N 127.706 127.706 125.232 2.474 RESID 108 (I): HA 3.965 3.965 3.744 0.221 RESID 108 (I): C 176.046 176.046 177.500 -1.454 RESID 108 (I): CA 62.989 62.989 64.790 -1.801 RESID 108 (I): CB 37.754 37.754 38.119 -0.365 RESID 108 (I): H 8.860 8.860 8.781 0.079 RESID 109 (D): N 120.058 120.058 119.192 0.866 RESID 109 (D): HA 4.388 4.388 4.370 0.018 RESID 109 (D): C 179.786 179.786 178.758 1.028 RESID 109 (D): CA 57.494 57.494 57.675 -0.181 RESID 109 (D): CB 40.054 40.054 40.589 -0.535 RESID 109 (D): H 8.079 8.079 8.654 -0.575 RESID 110 (E): N 121.559 121.559 119.411 2.148 RESID 110 (E): HA 4.068 4.068 4.188 -0.120 RESID 110 (E): C 179.043 179.043 178.526 0.517 RESID 110 (E): CA 58.826 58.826 58.391 0.435 RESID 110 (E): CB 29.343 29.343 29.979 -0.636 RESID 110 (E): H 8.012 8.012 8.004 0.008 RESID 111 (A): N 122.267 122.267 123.638 -1.371 RESID 111 (A): HA 3.754 3.754 3.988 -0.234 RESID 111 (A): C 178.493 178.493 179.400 -0.907 RESID 111 (A): CA 55.172 55.172 55.364 -0.192 RESID 111 (A): CB 18.382 18.382 18.152 0.230 RESID 111 (A): H 7.897 7.897 8.331 -0.434 RESID 112 (V): N 116.527 116.527 117.640 -1.113 RESID 112 (V): HA 3.167 3.167 3.581 -0.414 RESID 112 (V): C 177.201 177.201 177.976 -0.775 RESID 112 (V): CA 67.145 67.145 66.746 0.399 RESID 112 (V): CB 31.552 31.552 31.182 0.370 RESID 112 (V): H 8.018 8.018 8.302 -0.284 RESID 113 (A): N 119.895 119.895 121.181 -1.286 RESID 113 (A): HA 4.138 4.138 4.436 -0.298 RESID 113 (A): CA 54.832 54.832 54.005 0.827 RESID 113 (A): CB 17.872 17.872 18.952 -1.080 RESID 113 (A): H 7.673 7.673 7.400 0.273 RESID 114 (L): N 120.650 120.650 120.973 -0.323 RESID 114 (L): HA 4.083 4.083 4.112 -0.029 RESID 114 (L): C 178.466 178.466 178.512 -0.046 RESID 114 (L): CA 58.020 58.020 57.797 0.223 RESID 114 (L): CB 41.833 41.833 42.015 -0.182 RESID 114 (L): H 7.840 7.840 7.723 0.117 RESID 115 (V): N 119.480 119.480 118.606 0.874 RESID 115 (V): HA 3.212 3.212 3.475 -0.263 RESID 115 (V): C 177.448 177.448 177.235 0.213 RESID 115 (V): CA 67.201 67.201 65.725 1.476 RESID 115 (V): CB 30.672 30.672 31.359 -0.687 RESID 115 (V): H 7.824 7.824 7.983 -0.159 RESID 116 (E): N 117.473 117.473 118.695 -1.222 RESID 116 (E): HA 3.789 3.789 3.889 -0.100 RESID 116 (E): C 179.566 179.566 178.723 0.843 RESID 116 (E): CA 59.930 59.930 59.828 0.102 RESID 116 (E): CB 29.096 29.096 29.349 -0.253 RESID 116 (E): H 8.465 8.465 7.678 0.787 RESID 117 (R): N 120.128 120.128 118.084 2.044 RESID 117 (R): HA 4.064 4.064 4.051 0.013 RESID 117 (R): C 178.438 178.438 178.270 0.168 RESID 117 (R): CA 59.278 59.278 58.702 0.576 RESID 117 (R): CB 30.277 30.277 29.843 0.434 RESID 117 (R): H 8.012 8.012 7.524 0.488 RESID 118 (A): N 122.270 122.270 121.572 0.698 RESID 118 (A): HA 3.456 3.456 3.721 -0.265 RESID 118 (A): C 178.741 178.741 179.032 -0.291 RESID 118 (A): CA 54.578 54.578 54.305 0.273 RESID 118 (A): CB 18.158 18.158 18.092 0.066 RESID 118 (A): H 7.958 7.958 7.355 0.603 RESID 119 (I): N 115.269 115.269 117.585 -2.316 RESID 119 (I): HA 3.728 3.728 3.805 -0.077 RESID 119 (I): C 177.366 177.366 178.639 -1.273 RESID 119 (I): CA 63.669 63.669 64.536 -0.867 RESID 119 (I): CB 37.798 37.798 38.368 -0.570 RESID 119 (I): H 7.753 7.753 7.776 -0.023 RESID 120 (S): N 115.135 115.135 116.220 -1.085 RESID 120 (S): HA 4.275 4.275 4.330 -0.055 RESID 120 (S): C 175.084 175.084 175.789 -0.705 RESID 120 (S): CA 59.816 59.816 61.679 -1.863 RESID 120 (S): CB 63.380 63.380 63.071 0.309 RESID 120 (S): H 7.816 7.816 8.454 -0.638 RESID 121 (H): N 119.908 119.908 120.813 -0.905 RESID 121 (H): HA 4.422 4.422 4.155 0.267 RESID 121 (H): C 175.029 175.029 176.323 -1.294 RESID 121 (H): CA 57.236 57.236 59.284 -2.048 RESID 121 (H): CB 29.428 29.428 29.732 -0.304 RESID 121 (H): H 7.910 7.910 7.655 0.255 RESID 122 (Y): N 118.880 118.880 118.681 0.199 RESID 122 (Y): HA 4.426 4.426 4.275 0.151 RESID 122 (Y): C 175.276 175.276 177.635 -2.359 RESID 122 (Y): CA 58.449 58.449 60.435 -1.986 RESID 122 (Y): CB 38.604 38.604 38.175 0.429 RESID 122 (Y): H 7.766 7.766 7.587 0.179 RESID 123 (Q): N 121.479 121.479 117.673 3.806 RESID 123 (Q): HA 4.270 4.270 4.139 0.131 RESID 123 (Q): C 174.534 174.534 176.260 -1.726 RESID 123 (Q): CA 55.512 55.512 57.082 -1.570 RESID 123 (Q): CB 29.768 29.768 29.184 0.584 RESID 123 (Q): H 7.878 7.878 8.319 -0.441 N HA C CA CB H RESID 3 (R): 1.988 -0.081 0.522 -0.287 0.775 -0.347 RESID 4 (G): -1.753 ----- -2.522 0.268 ----- -0.088 RESID 5 (I): -2.521 0.690 0.363 -1.307 0.310 1.459 RESID 6 (V): 2.616 -0.231 -1.475 -1.008 0.743 1.219 RESID 7 (W): -0.127 1.146 -0.196 -1.543 0.487 0.196 RESID 8 (V): 3.652 0.551 0.038 -0.534 -0.496 -0.918 RESID 9 (V): 2.086 0.329 -1.112 -0.390 0.855 0.520 RESID 10 (D): -0.898 -0.326 0.345 2.068 0.140 -0.096 RESID 11 (D): 9.068 -0.322 1.131 2.455 0.585 0.523 RESID 12 (D): 1.982 -0.286 0.461 0.280 -3.043 1.502 RESID 13 (S): 6.006 -0.597 -0.043 -0.322 -0.540 0.020 RESID 14 (S): 1.692 0.016 -0.419 -0.106 0.133 -0.173 RESID 15 (I): 1.812 0.078 -0.281 -3.217 -0.859 -1.062 RESID 16 (R): -2.124 -0.520 -1.025 2.882 0.824 -0.304 RESID 17 (W): -5.891 0.110 ----- -0.585 -0.249 0.097 RESID 18 (V): -2.990 0.828 1.648 0.225 0.250 -0.612 RESID 19 (L): 2.396 0.000 -1.222 0.145 0.396 0.568 RESID 20 (E): 0.571 -0.085 -0.130 1.200 -0.699 0.193 RESID 21 (R): -2.570 0.017 1.077 0.972 1.119 -0.321 RESID 22 (A): 0.848 0.072 0.537 -0.339 1.111 0.298 RESID 23 (L): -0.059 -0.023 -0.399 0.667 -2.110 1.357 RESID 24 (A): 0.991 0.612 4.399 0.393 -0.883 -0.130 RESID 25 (G): 1.597 ----- 0.146 1.392 ----- -0.047 RESID 26 (A): -0.894 -0.165 -0.260 0.348 -1.754 -0.059 RESID 27 (G): -0.675 ----- 0.562 0.932 ----- -0.678 RESID 28 (L): 1.945 -0.234 -0.066 0.134 -2.038 0.543 RESID 29 (T): 1.150 0.078 -0.924 -1.465 0.007 0.136 RESID 30 (C): 7.446 0.603 -0.293 0.025 -1.594 0.671 RESID 31 (T): 3.071 -0.000 -0.829 0.374 0.430 0.063 RESID 32 (T): -2.457 0.549 -0.915 -1.305 1.355 0.014 RESID 33 (F): -5.658 0.054 -0.639 -0.066 1.163 0.299 RESID 34 (E): 3.400 -0.451 0.380 1.191 0.612 0.334 RESID 35 (N): -7.654 -0.125 -1.134 -0.999 1.350 -0.155 RESID 36 (G): -7.073 ----- -0.476 -0.287 ----- -0.157 RESID 37 (N): 1.647 -0.071 1.242 0.790 -1.064 0.133 RESID 38 (E): 1.380 -0.140 1.658 0.645 0.493 -0.012 RESID 39 (V): -0.160 -0.317 -0.874 -0.253 -0.767 -0.563 RESID 40 (L): -1.344 -0.056 1.477 -0.078 -0.490 -0.613 RESID 41 (A): 0.118 0.001 0.827 0.140 -0.108 -0.290 RESID 42 (A): 0.188 0.035 -0.116 0.533 1.220 0.330 RESID 43 (L): 0.909 1.038 -1.707 -1.825 1.336 0.367 RESID 44 (A): -0.243 -0.129 0.688 0.892 -0.131 -0.580 RESID 45 (S): -4.682 0.085 -1.556 -0.761 0.824 -0.231 RESID 46 (K): 2.794 0.206 -2.325 -1.519 2.492 0.679 RESID 47 (T): -3.381 0.385 ----- -4.663 2.664 -0.275 RESID 48 (P): ----- -0.175 -2.115 -1.609 -1.303 ----- RESID 49 (D): -2.607 -0.439 0.278 2.024 -0.984 0.418 RESID 50 (V): -4.176 -0.067 -1.476 -1.628 0.575 0.078 RESID 51 (L): 1.248 0.054 -2.380 -0.242 0.935 -0.289 RESID 52 (L): 7.709 0.572 -0.467 -0.327 1.250 1.054 RESID 53 (S): -2.323 1.085 0.681 -2.699 1.755 0.825 RESID 54 (D): 1.353 0.473 0.724 1.521 0.713 -0.658 RESID 55 (I): 1.882 0.451 1.046 -0.817 3.358 1.243 RESID 56 (R): -3.135 -0.042 2.249 -0.429 -1.516 0.090 RESID 57 (M): 2.491 -0.147 ----- -0.947 0.035 0.044 RESID 58 (P): ----- -0.022 -0.105 -0.858 -0.185 ----- RESID 59 (G): 2.588 ----- -0.721 0.878 ----- 0.331 RESID 60 (M): -0.693 0.115 -2.718 -0.475 0.683 -0.387 RESID 61 (D): 1.313 0.218 -0.537 -1.994 -0.120 -0.137 RESID 62 (G): 3.991 ----- -0.177 1.131 ----- 0.511 RESID 63 (L): -0.277 -0.467 0.381 1.365 0.831 0.288 RESID 64 (A): -0.602 -0.035 1.558 -0.503 -0.114 -0.387 RESID 65 (L): 4.937 -0.382 -0.681 1.319 -0.985 0.314 RESID 66 (L): -3.255 -0.200 -0.077 0.864 0.271 0.331 RESID 67 (K): 1.149 -0.025 -0.259 0.998 0.459 -0.259 RESID 68 (Q): 0.358 -0.150 1.004 0.504 -0.463 -0.168 RESID 69 (I): 0.106 -0.415 -1.432 0.909 0.078 0.639 RESID 70 (K): -1.284 -0.089 -0.501 -2.692 -0.978 0.414 RESID 71 (Q): -1.874 -0.160 -0.751 -0.165 -0.266 -0.135 RESID 72 (R): -1.645 0.033 -0.856 -0.827 1.025 -0.728 RESID 73 (H): 0.921 -0.074 ----- -0.029 0.740 0.395 RESID 74 (P): ----- 0.020 1.354 0.383 -0.119 ----- RESID 75 (M): 1.458 -0.194 0.468 -0.776 -1.760 0.924 RESID 76 (L): -0.346 -0.844 ----- 1.835 0.039 -0.024 RESID 77 (P): ----- 0.040 -0.440 0.530 -0.361 ----- RESID 78 (V): 1.882 0.681 0.201 -0.677 -0.925 0.152 RESID 79 (I): 7.201 -0.260 -0.470 -0.726 -2.024 1.280 RESID 80 (I): 0.750 0.538 0.238 -1.742 -1.549 -0.916 RESID 81 (M): 2.144 -0.075 -0.875 -1.471 -0.133 0.363 RESID 82 (T): -4.975 0.423 -0.693 -3.405 0.518 -0.609 RESID 83 (A): 4.262 0.716 ----- -1.279 2.269 0.882 RESID 84 (H): ----- -0.297 ----- 3.746 -0.793 ----- RESID 85 (S): -2.158 -0.267 0.856 1.103 -2.193 0.871 RESID 86 (D): 0.087 0.266 -0.324 -0.835 -0.201 -0.413 RESID 87 (L): 1.177 0.353 -0.319 -0.810 0.847 -0.625 RESID 88 (D): 0.090 0.082 0.969 -0.451 -0.274 -0.147 RESID 89 (A): 1.850 -0.249 -0.069 -0.152 -0.572 0.269 RESID 90 (A): -0.248 -0.102 -0.965 -0.424 0.188 -0.397 RESID 91 (V): 0.542 -0.368 0.927 -1.456 -0.036 -0.582 RESID 92 (S): 0.715 -0.250 0.195 0.650 -1.282 0.024 RESID 93 (A): -0.887 -0.188 -0.627 -0.266 -0.346 -0.601 RESID 94 (Y): -2.298 0.231 -0.103 -0.754 0.094 0.394 RESID 95 (Q): 4.043 0.003 0.425 0.543 0.298 0.403 RESID 96 (Q): -1.451 0.066 0.013 0.414 0.015 0.190 RESID 97 (G): 1.668 ----- 1.141 0.647 ----- -0.216 RESID 98 (A): 1.819 -0.014 0.482 1.991 -1.399 0.680 RESID 99 (F): 4.316 -0.090 ----- 2.090 -0.715 -0.443 RESID 100 (D): ----- 0.630 ----- -1.138 3.892 ----- RESID 101 (Y): -3.643 1.014 -0.960 -0.163 2.631 2.173 RESID 102 (L): 3.474 -0.359 ----- -0.765 -0.257 0.265 RESID 103 (P): ----- 0.238 -0.270 -0.414 -0.461 ----- RESID 104 (K): -2.053 -0.356 ----- -0.864 0.831 0.146 RESID 105 (P): ----- -0.221 -0.310 -0.381 2.004 ----- RESID 106 (F): 2.109 0.383 0.964 -2.548 0.515 0.103 RESID 107 (D): 0.159 -0.252 0.332 -0.387 1.296 0.203 RESID 108 (I): 2.474 0.221 -1.454 -1.801 -0.365 0.079 RESID 109 (D): 0.866 0.018 1.028 -0.181 -0.535 -0.575 RESID 110 (E): 2.148 -0.120 0.517 0.435 -0.636 0.008 RESID 111 (A): -1.371 -0.234 -0.907 -0.192 0.230 -0.434 RESID 112 (V): -1.113 -0.414 -0.775 0.399 0.370 -0.284 RESID 113 (A): -1.286 -0.298 ----- 0.827 -1.080 0.273 RESID 114 (L): -0.323 -0.029 -0.046 0.223 -0.182 0.117 RESID 115 (V): 0.874 -0.263 0.213 1.476 -0.687 -0.159 RESID 116 (E): -1.222 -0.100 0.843 0.102 -0.253 0.787 RESID 117 (R): 2.044 0.013 0.168 0.576 0.434 0.488 RESID 118 (A): 0.698 -0.265 -0.291 0.273 0.066 0.603 RESID 119 (I): -2.316 -0.077 -1.273 -0.867 -0.570 -0.023 RESID 120 (S): -1.085 -0.055 -0.705 -1.863 0.309 -0.638 RESID 121 (H): -0.905 0.267 -1.294 -2.048 -0.304 0.255 RESID 122 (Y): 0.199 0.151 -2.359 -1.986 0.429 0.179 RESID 123 (Q): 3.806 0.131 -1.726 -1.570 0.584 -0.441 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 113 Average Difference: -0.368 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 129 Average Difference: -0.035 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 109 Average Difference: 0.153 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 122 Average Difference: 0.204 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 115 Average Difference: -0.075 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 113 Average Difference: -0.108 +/- 0.563 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 3.881 0.552 RESID 2 (Q): CA 55.564 55.564 56.682 -1.118 RESID 2 (Q): CB 29.600 29.600 27.274 2.326 RESID 3 (R): N 121.252 121.252 116.825 4.427 RESID 3 (R): HA 4.365 4.365 4.132 0.233 RESID 3 (R): C 175.634 175.634 175.498 0.136 RESID 3 (R): CA 55.991 55.991 56.780 -0.789 RESID 3 (R): CB 31.297 31.297 30.202 1.095 RESID 3 (R): H 8.429 8.429 8.191 0.238 RESID 4 (G): N 107.663 107.663 106.697 0.966 RESID 4 (G): C 171.041 171.041 173.372 -2.331 RESID 4 (G): CA 45.316 45.316 44.326 0.990 RESID 4 (G): H 7.963 7.963 7.597 0.366 RESID 5 (I): N 122.603 122.603 125.756 -3.153 RESID 5 (I): HA 4.699 4.699 4.091 0.608 RESID 5 (I): C 175.359 175.359 174.784 0.575 RESID 5 (I): CA 60.610 60.610 61.768 -1.158 RESID 5 (I): CB 39.576 39.576 39.028 0.548 RESID 5 (I): H 9.610 9.610 8.013 1.597 RESID 6 (V): N 127.905 127.905 126.853 1.052 RESID 6 (V): HA 4.812 4.812 5.025 -0.213 RESID 6 (V): C 174.204 174.204 175.591 -1.387 RESID 6 (V): CA 59.559 59.559 60.148 -0.589 RESID 6 (V): CB 34.526 34.526 32.701 1.825 RESID 6 (V): H 9.090 9.090 7.904 1.186 RESID 7 (W): N 127.467 127.467 128.595 -1.128 RESID 7 (W): HA 6.454 6.454 5.087 1.367 RESID 7 (W): C 175.056 175.056 175.219 -0.163 RESID 7 (W): CA 52.878 52.878 54.750 -1.872 RESID 7 (W): CB 33.134 33.134 30.956 2.178 RESID 7 (W): H 8.497 8.497 8.270 0.227 RESID 8 (V): N 122.068 122.068 120.739 1.329 RESID 8 (V): HA 5.086 5.086 4.397 0.689 RESID 8 (V): C 173.874 173.874 173.956 -0.082 RESID 8 (V): CA 60.486 60.486 61.661 -1.175 RESID 8 (V): CB 35.715 35.715 34.505 1.210 RESID 8 (V): H 8.583 8.583 9.122 -0.539 RESID 9 (V): N 127.733 127.733 125.209 2.524 RESID 9 (V): HA 4.961 4.961 4.569 0.392 RESID 9 (V): C 173.131 173.131 173.190 -0.059 RESID 9 (V): CA 59.675 59.675 60.540 -0.865 RESID 9 (V): CB 32.911 32.911 34.367 -1.456 RESID 9 (V): H 9.107 9.107 8.334 0.773 RESID 10 (D): N 124.306 124.306 126.969 -2.663 RESID 10 (D): HA 4.569 4.569 4.823 -0.254 RESID 10 (D): C 175.029 175.029 174.016 1.013 RESID 10 (D): CA 54.747 54.747 53.469 1.278 RESID 10 (D): CB 44.109 44.109 42.975 1.134 RESID 10 (D): H 7.775 7.775 8.270 -0.495 RESID 11 (D): N 126.714 126.714 117.138 9.576 RESID 11 (D): HA 4.535 4.535 4.750 -0.215 RESID 11 (D): C 175.689 175.689 175.177 0.512 RESID 11 (D): CA 55.718 55.718 53.175 2.543 RESID 11 (D): CB 42.074 42.074 42.463 -0.389 RESID 11 (D): H 9.033 9.033 8.481 0.552 RESID 12 (D): N 121.877 121.877 119.277 2.600 RESID 12 (D): HA 4.646 4.646 4.889 -0.243 RESID 12 (D): C 177.036 177.036 176.929 0.107 RESID 12 (D): CA 53.303 53.303 53.586 -0.283 RESID 12 (D): CB 41.164 41.164 43.295 -2.131 RESID 12 (D): H 9.570 9.570 8.012 1.558 RESID 13 (S): N 123.799 123.799 117.869 5.930 RESID 13 (S): HA 3.761 3.761 4.318 -0.557 RESID 13 (S): C 176.156 176.156 176.166 -0.010 RESID 13 (S): CA 61.186 61.186 60.869 0.317 RESID 13 (S): CB 62.749 62.749 63.254 -0.505 RESID 13 (S): H 8.850 8.850 8.747 0.103 RESID 14 (S): N 119.123 119.123 119.367 -0.244 RESID 14 (S): HA 4.361 4.361 4.382 -0.021 RESID 14 (S): C 176.404 176.404 176.469 -0.065 RESID 14 (S): CA 61.730 61.730 61.100 0.630 RESID 14 (S): CB 62.548 62.548 62.668 -0.120 RESID 14 (S): H 8.531 8.531 8.593 -0.062 RESID 15 (I): N 123.637 123.637 121.160 2.477 RESID 15 (I): HA 3.945 3.945 3.835 0.110 RESID 15 (I): C 177.861 177.861 177.998 -0.137 RESID 15 (I): CA 61.200 61.200 63.853 -2.653 RESID 15 (I): CB 35.886 35.886 36.874 -0.988 RESID 15 (I): H 7.206 7.206 8.379 -1.173 RESID 16 (R): N 116.694 116.694 117.855 -1.161 RESID 16 (R): HA 3.723 3.723 4.257 -0.534 RESID 16 (R): C 177.448 177.448 178.145 -0.697 RESID 16 (R): CA 61.573 61.573 58.876 2.697 RESID 16 (R): CB 30.447 30.447 30.052 0.395 RESID 16 (R): H 7.562 7.562 7.601 -0.039 RESID 17 (W): N 116.848 116.848 122.854 -6.006 RESID 17 (W): HA 4.471 4.471 4.404 0.067 RESID 17 (W): CA 60.440 60.440 60.524 -0.084 RESID 17 (W): CB 29.292 29.292 29.702 -0.410 RESID 17 (W): H 8.005 8.005 7.437 0.568 RESID 18 (V): N 116.964 116.964 116.325 0.639 RESID 18 (V): HA 3.675 3.675 2.821 0.854 RESID 18 (V): C 179.181 179.181 177.157 2.024 RESID 18 (V): CA 65.708 65.708 65.649 0.059 RESID 18 (V): CB 31.637 31.637 31.247 0.390 RESID 18 (V): H 8.110 8.110 8.515 -0.405 RESID 19 (L): N 120.186 120.186 118.568 1.618 RESID 19 (L): HA 4.075 4.075 4.239 -0.164 RESID 19 (L): C 177.778 177.778 178.789 -1.011 RESID 19 (L): CA 57.822 57.822 56.936 0.886 RESID 19 (L): CB 41.781 41.781 42.041 -0.260 RESID 19 (L): H 8.073 8.073 7.560 0.513 RESID 20 (E): N 120.193 120.193 120.691 -0.498 RESID 20 (E): HA 3.941 3.941 3.936 0.005 RESID 20 (E): C 178.603 178.603 178.937 -0.334 RESID 20 (E): CA 60.610 60.610 60.085 0.525 RESID 20 (E): CB 29.088 29.088 29.758 -0.670 RESID 20 (E): H 8.387 8.387 7.973 0.414 RESID 21 (R): N 116.076 116.076 117.090 -1.014 RESID 21 (R): HA 3.893 3.893 3.964 -0.071 RESID 21 (R): C 179.676 179.676 178.174 1.502 RESID 21 (R): CA 58.449 58.449 58.843 -0.394 RESID 21 (R): CB 29.853 29.853 29.185 0.668 RESID 21 (R): H 7.602 7.602 8.355 -0.753 RESID 22 (A): N 122.405 122.405 122.905 -0.500 RESID 22 (A): HA 4.097 4.097 4.098 -0.001 RESID 22 (A): C 180.501 180.501 178.533 1.968 RESID 22 (A): CA 54.578 54.578 54.305 0.273 RESID 22 (A): CB 19.232 19.232 18.123 1.109 RESID 22 (A): H 7.992 7.992 7.386 0.606 RESID 23 (L): N 118.026 118.026 117.402 0.624 RESID 23 (L): HA 4.001 4.001 4.116 -0.115 RESID 23 (L): C 178.878 178.878 179.059 -0.181 RESID 23 (L): CA 57.721 57.721 57.069 0.652 RESID 23 (L): CB 39.655 39.655 41.906 -2.251 RESID 23 (L): H 8.825 8.825 7.501 1.324 RESID 24 (A): N 122.159 122.159 121.553 0.606 RESID 24 (A): HA 4.633 4.633 3.964 0.669 RESID 24 (A): C 183.141 183.141 179.553 3.588 RESID 24 (A): CA 54.747 54.747 54.884 -0.137 RESID 24 (A): CB 17.702 17.702 18.357 -0.655 RESID 24 (A): H 8.125 8.125 7.974 0.151 RESID 25 (G): N 106.891 106.891 103.849 3.042 RESID 25 (G): C 174.286 174.286 174.575 -0.289 RESID 25 (G): CA 46.421 46.421 45.134 1.287 RESID 25 (G): H 7.870 7.870 7.739 0.131 RESID 26 (A): N 121.819 121.819 123.785 -1.966 RESID 26 (A): HA 4.499 4.499 4.373 0.126 RESID 26 (A): C 176.953 176.953 177.578 -0.625 RESID 26 (A): CA 51.519 51.519 52.080 -0.561 RESID 26 (A): CB 18.722 18.722 20.492 -1.770 RESID 26 (A): H 7.285 7.285 7.492 -0.207 RESID 27 (G): N 106.197 106.197 106.943 -0.746 RESID 27 (G): C 173.956 173.956 174.058 -0.102 RESID 27 (G): CA 45.316 45.316 44.899 0.417 RESID 27 (G): H 7.824 7.824 8.054 -0.230 RESID 28 (L): N 120.291 120.291 119.120 1.171 RESID 28 (L): HA 4.575 4.575 4.728 -0.153 RESID 28 (L): C 175.881 175.881 176.520 -0.639 RESID 28 (L): CA 53.643 53.643 52.973 0.670 RESID 28 (L): CB 42.485 42.485 44.278 -1.793 RESID 28 (L): H 7.678 7.678 7.599 0.079 RESID 29 (T): N 118.040 118.040 116.722 1.318 RESID 29 (T): HA 4.335 4.335 4.186 0.149 RESID 29 (T): C 173.186 173.186 174.019 -0.833 RESID 29 (T): CA 62.479 62.479 64.309 -1.830 RESID 29 (T): CB 69.465 69.465 69.509 -0.044 RESID 29 (T): H 8.527 8.527 8.501 0.026 RESID 30 (C): N 128.387 128.387 118.746 9.641 RESID 30 (C): HA 5.943 5.943 5.496 0.447 RESID 30 (C): C 173.846 173.846 173.906 -0.060 RESID 30 (C): CA 56.362 56.362 56.453 -0.091 RESID 30 (C): CB 29.480 29.480 31.249 -1.769 RESID 30 (C): H 8.968 8.968 8.354 0.614 RESID 31 (T): N 126.481 126.481 122.563 3.918 RESID 31 (T): HA 4.433 4.433 4.428 0.005 RESID 31 (T): C 172.609 172.609 173.578 -0.969 RESID 31 (T): CA 61.951 61.951 62.029 -0.078 RESID 31 (T): CB 70.567 70.567 70.307 0.260 RESID 31 (T): H 8.614 8.614 8.523 0.091 RESID 32 (T): N 116.418 116.418 118.893 -2.475 RESID 32 (T): HA 5.330 5.330 5.147 0.183 RESID 32 (T): C 172.306 172.306 173.439 -1.133 RESID 32 (T): CA 59.173 59.173 60.203 -1.030 RESID 32 (T): CB 70.917 70.917 70.414 0.503 RESID 32 (T): H 8.299 8.299 8.232 0.067 RESID 33 (F): N 118.067 118.067 126.692 -8.625 RESID 33 (F): HA 4.643 4.643 4.460 0.183 RESID 33 (F): C 174.341 174.341 175.140 -0.799 RESID 33 (F): CA 56.532 56.532 58.525 -1.993 RESID 33 (F): CB 43.309 43.309 40.264 3.045 RESID 33 (F): H 8.890 8.890 8.240 0.650 RESID 34 (E): N 118.499 118.499 112.416 6.083 RESID 34 (E): HA 4.354 4.354 4.549 -0.195 RESID 34 (E): C 175.414 175.414 175.011 0.403 RESID 34 (E): CA 56.692 56.692 56.299 0.393 RESID 34 (E): CB 31.467 31.467 30.327 1.140 RESID 34 (E): H 9.023 9.023 8.491 0.532 RESID 35 (N): N 109.907 109.907 119.229 -9.322 RESID 35 (N): HA 4.781 4.781 4.973 -0.192 RESID 35 (N): C 175.139 175.139 176.767 -1.628 RESID 35 (N): CA 52.146 52.146 52.290 -0.144 RESID 35 (N): CB 41.323 41.323 40.202 1.121 RESID 35 (N): H 7.401 7.401 7.800 -0.399 RESID 36 (G): N 106.739 106.739 113.648 -6.909 RESID 36 (G): C 174.616 174.616 175.935 -1.319 RESID 36 (G): CA 47.016 47.016 47.488 -0.472 RESID 36 (G): H 8.877 8.877 8.630 0.247 RESID 37 (N): N 120.462 120.462 119.463 0.999 RESID 37 (N): HA 4.362 4.362 4.451 -0.089 RESID 37 (N): C 178.686 178.686 176.934 1.752 RESID 37 (N): CA 56.532 56.532 55.407 1.125 RESID 37 (N): CB 37.584 37.584 38.505 -0.921 RESID 37 (N): H 8.366 8.366 8.135 0.231 RESID 38 (E): N 119.360 119.360 118.482 0.878 RESID 38 (E): HA 4.070 4.070 4.096 -0.026 RESID 38 (E): C 179.263 179.263 177.777 1.486 RESID 38 (E): CA 58.632 58.632 58.335 0.297 RESID 38 (E): CB 30.532 30.532 29.634 0.898 RESID 38 (E): H 7.990 7.990 7.800 0.190 RESID 39 (V): N 119.259 119.259 118.736 0.523 RESID 39 (V): HA 2.768 2.768 3.306 -0.538 RESID 39 (V): C 176.431 176.431 177.616 -1.185 RESID 39 (V): CA 64.943 64.943 64.963 -0.020 RESID 39 (V): CB 31.075 31.075 31.876 -0.801 RESID 39 (V): H 6.883 6.883 7.879 -0.996 RESID 40 (L): N 119.627 119.627 121.856 -2.229 RESID 40 (L): HA 3.927 3.927 3.994 -0.066 RESID 40 (L): C 179.538 179.538 178.231 1.307 RESID 40 (L): CA 57.940 57.940 58.166 -0.226 RESID 40 (L): CB 41.068 41.068 41.227 -0.160 RESID 40 (L): H 7.692 7.692 7.499 0.193 RESID 41 (A): N 120.051 120.051 119.957 0.094 RESID 41 (A): HA 4.140 4.140 4.132 0.008 RESID 41 (A): C 180.528 180.528 179.676 0.852 RESID 41 (A): CA 54.650 54.650 54.556 0.094 RESID 41 (A): CB 17.866 17.866 17.935 -0.069 RESID 41 (A): H 7.553 7.553 7.549 0.004 RESID 42 (A): N 122.731 122.731 122.386 0.345 RESID 42 (A): HA 4.199 4.199 4.122 0.077 RESID 42 (A): C 180.198 180.198 180.230 -0.032 RESID 42 (A): CA 55.032 55.032 54.441 0.591 RESID 42 (A): CB 19.399 19.399 18.183 1.216 RESID 42 (A): H 7.604 7.604 7.178 0.426 RESID 43 (L): N 119.131 119.131 118.664 0.467 RESID 43 (L): HA 5.206 5.206 3.986 1.220 RESID 43 (L): C 177.421 177.421 178.617 -1.196 RESID 43 (L): CA 55.545 55.545 57.569 -2.025 RESID 43 (L): CB 42.604 42.604 41.111 1.493 RESID 43 (L): H 8.288 8.288 8.128 0.160 RESID 44 (A): N 119.065 119.065 118.236 0.829 RESID 44 (A): HA 4.229 4.229 4.139 0.090 RESID 44 (A): C 178.686 178.686 178.773 -0.087 RESID 44 (A): CA 54.238 54.238 53.893 0.345 RESID 44 (A): CB 18.516 18.516 18.377 0.139 RESID 44 (A): H 7.302 7.302 7.609 -0.307 RESID 45 (S): N 108.656 108.656 115.129 -6.473 RESID 45 (S): HA 4.742 4.742 4.376 0.366 RESID 45 (S): C 173.296 173.296 176.118 -2.822 RESID 45 (S): CA 58.656 58.656 60.996 -2.340 RESID 45 (S): CB 65.407 65.407 63.789 1.618 RESID 45 (S): H 7.728 7.728 8.270 -0.542 RESID 46 (K): N 123.016 123.016 116.931 6.085 RESID 46 (K): HA 4.586 4.586 4.639 -0.053 RESID 46 (K): C 172.719 172.719 175.693 -2.974 RESID 46 (K): CA 55.512 55.512 56.253 -0.741 RESID 46 (K): CB 36.225 36.225 33.645 2.580 RESID 46 (K): H 8.101 8.101 8.138 -0.037 RESID 47 (T): N 111.780 111.780 113.646 -1.866 RESID 47 (T): HA 4.282 4.282 3.923 0.359 RESID 47 (T): CA 57.806 57.806 62.381 -4.575 RESID 47 (T): CB 70.594 70.594 67.998 2.596 RESID 47 (T): H 7.677 7.677 7.884 -0.207 RESID 48 (P): HA 3.905 3.905 3.957 -0.052 RESID 48 (P): C 172.966 172.966 175.155 -2.189 RESID 48 (P): CA 60.865 60.865 62.198 -1.333 RESID 48 (P): CB 30.277 30.277 31.617 -1.340 RESID 49 (D): N 115.035 115.035 117.544 -2.509 RESID 49 (D): HA 4.444 4.444 4.847 -0.403 RESID 49 (D): C 175.634 175.634 175.818 -0.184 RESID 49 (D): CA 56.447 56.447 54.816 1.631 RESID 49 (D): CB 42.512 42.512 43.366 -0.854 RESID 49 (D): H 8.502 8.502 8.062 0.440 RESID 50 (V): N 112.082 112.082 116.115 -4.033 RESID 50 (V): HA 4.280 4.280 4.487 -0.207 RESID 50 (V): C 171.454 171.454 172.761 -1.307 RESID 50 (V): CA 60.562 60.562 61.506 -0.944 RESID 50 (V): CB 34.636 34.636 33.611 1.025 RESID 50 (V): H 7.173 7.173 7.119 0.054 RESID 51 (L): N 128.247 128.247 125.791 2.456 RESID 51 (L): HA 5.319 5.319 5.381 -0.062 RESID 51 (L): C 173.104 173.104 175.613 -2.509 RESID 51 (L): CA 53.218 53.218 52.897 0.321 RESID 51 (L): CB 46.506 46.506 46.133 0.373 RESID 51 (L): H 8.059 8.059 8.312 -0.253 RESID 52 (L): N 128.407 128.407 120.488 7.919 RESID 52 (L): HA 5.501 5.501 4.907 0.594 RESID 52 (L): C 175.414 175.414 176.046 -0.632 RESID 52 (L): CA 54.323 54.323 53.999 0.324 RESID 52 (L): CB 44.521 44.521 42.209 2.312 RESID 52 (L): H 9.242 9.242 8.120 1.122 RESID 53 (S): N 114.946 114.946 117.535 -2.589 RESID 53 (S): HA 5.595 5.595 4.285 1.310 RESID 53 (S): C 174.644 174.644 174.210 0.434 RESID 53 (S): CA 55.954 55.954 59.309 -3.354 RESID 53 (S): CB 66.473 66.473 63.986 2.487 RESID 53 (S): H 8.695 8.695 8.004 0.691 RESID 54 (D): N 128.341 128.341 126.608 1.733 RESID 54 (D): HA 5.325 5.325 4.712 0.613 RESID 54 (D): C 176.816 176.816 176.304 0.512 RESID 54 (D): CA 54.493 54.493 55.359 -0.867 RESID 54 (D): CB 42.328 42.328 42.428 -0.100 RESID 54 (D): H 7.886 7.886 8.220 -0.334 RESID 55 (I): N 121.229 121.229 117.357 3.872 RESID 55 (I): HA 4.185 4.185 3.711 0.474 RESID 55 (I): C 175.084 175.084 174.029 1.055 RESID 55 (I): CA 61.542 61.542 62.074 -0.532 RESID 55 (I): CB 39.029 39.029 37.082 1.947 RESID 55 (I): H 8.722 8.722 8.260 0.462 RESID 56 (R): N 124.188 124.188 122.423 1.765 RESID 56 (R): HA 4.505 4.505 4.408 0.097 RESID 56 (R): C 175.661 175.661 175.551 0.110 RESID 56 (R): CA 55.441 55.441 56.373 -0.932 RESID 56 (R): CB 30.362 30.362 32.280 -1.918 RESID 56 (R): H 8.499 8.499 8.111 0.388 RESID 57 (M): N 122.581 122.581 120.030 2.551 RESID 57 (M): HA 4.821 4.821 4.904 -0.083 RESID 57 (M): CA 53.132 53.132 54.100 -0.968 RESID 57 (M): CB 33.445 33.445 31.963 1.482 RESID 57 (M): H 7.956 7.956 8.012 -0.056 RESID 58 (P): HA 4.393 4.393 4.506 -0.113 RESID 58 (P): C 177.806 177.806 178.224 -0.418 RESID 58 (P): CA 63.499 63.499 63.200 0.299 RESID 58 (P): CB 31.807 31.807 32.370 -0.563 RESID 59 (G): N 111.082 111.082 108.169 2.913 RESID 59 (G): C 173.626 173.626 175.536 -1.910 RESID 59 (G): CA 45.590 45.590 46.380 -0.790 RESID 59 (G): H 8.653 8.653 8.566 0.087 RESID 60 (M): N 120.052 120.052 122.262 -2.210 RESID 60 (M): HA 4.525 4.525 4.301 0.224 RESID 60 (M): C 173.956 173.956 176.956 -3.000 RESID 60 (M): CA 55.047 55.047 56.995 -1.948 RESID 60 (M): CB 34.506 34.506 32.967 1.539 RESID 60 (M): H 7.968 7.968 8.229 -0.261 RESID 61 (D): N 121.306 121.306 116.706 4.600 RESID 61 (D): HA 4.704 4.704 4.192 0.512 RESID 61 (D): C 176.761 176.761 176.514 0.247 RESID 61 (D): CA 53.729 53.729 57.222 -3.493 RESID 61 (D): CB 41.069 41.069 39.972 1.097 RESID 61 (D): H 8.379 8.379 8.284 0.095 RESID 62 (G): N 110.874 110.874 104.824 6.050 RESID 62 (G): C 175.194 175.194 174.694 0.500 RESID 62 (G): CA 47.101 47.101 45.599 1.502 RESID 62 (G): H 8.707 8.707 8.345 0.362 RESID 63 (L): N 121.299 121.299 121.926 -0.627 RESID 63 (L): HA 4.177 4.177 4.593 -0.416 RESID 63 (L): C 178.356 178.356 178.110 0.246 RESID 63 (L): CA 56.878 56.878 55.390 1.488 RESID 63 (L): CB 41.238 41.238 40.262 0.976 RESID 63 (L): H 8.045 8.045 7.956 0.089 RESID 64 (A): N 122.741 122.741 123.710 -0.969 RESID 64 (A): HA 4.062 4.062 3.983 0.079 RESID 64 (A): C 180.556 180.556 179.173 1.383 RESID 64 (A): CA 54.615 54.615 55.384 -0.769 RESID 64 (A): CB 18.000 18.000 17.874 0.126 RESID 64 (A): H 7.859 7.859 8.015 -0.156 RESID 65 (L): N 120.287 120.287 114.265 6.022 RESID 65 (L): HA 4.062 4.062 4.323 -0.261 RESID 65 (L): C 178.191 178.191 178.339 -0.148 RESID 65 (L): CA 58.019 58.019 56.494 1.525 RESID 65 (L): CB 41.238 41.238 41.998 -0.760 RESID 65 (L): H 8.022 8.022 7.809 0.213 RESID 66 (L): N 118.738 118.738 119.737 -0.999 RESID 66 (L): HA 3.858 3.858 4.201 -0.343 RESID 66 (L): C 178.631 178.631 178.765 -0.134 RESID 66 (L): CA 58.346 58.346 56.413 1.933 RESID 66 (L): CB 41.238 41.238 40.942 0.296 RESID 66 (L): H 8.101 8.101 7.785 0.316 RESID 67 (K): N 117.842 117.842 116.767 1.075 RESID 67 (K): HA 3.982 3.982 4.099 -0.117 RESID 67 (K): C 179.263 179.263 178.386 0.877 RESID 67 (K): CA 59.797 59.797 58.501 1.296 RESID 67 (K): CB 32.207 32.207 31.891 0.316 RESID 67 (K): H 8.010 8.010 8.134 -0.124 RESID 68 (Q): N 118.875 118.875 117.657 1.218 RESID 68 (Q): HA 4.056 4.056 4.297 -0.241 RESID 68 (Q): C 179.071 179.071 177.538 1.533 RESID 68 (Q): CA 59.073 59.073 58.219 0.854 RESID 68 (Q): CB 28.611 28.611 28.970 -0.359 RESID 68 (Q): H 7.809 7.809 7.521 0.288 RESID 69 (I): N 120.377 120.377 121.537 -1.160 RESID 69 (I): HA 3.530 3.530 3.998 -0.468 RESID 69 (I): C 177.421 177.421 178.315 -0.894 RESID 69 (I): CA 65.878 65.878 64.739 1.139 RESID 69 (I): CB 37.584 37.584 37.538 0.046 RESID 69 (I): H 8.481 8.481 7.550 0.931 RESID 70 (K): N 117.873 117.873 118.834 -0.961 RESID 70 (K): HA 3.960 3.960 4.139 -0.179 RESID 70 (K): C 178.053 178.053 178.484 -0.431 RESID 70 (K): CA 57.088 57.088 59.144 -2.056 RESID 70 (K): CB 31.212 31.212 32.203 -0.991 RESID 70 (K): H 8.220 8.220 7.991 0.229 RESID 71 (Q): N 116.315 116.315 118.007 -1.692 RESID 71 (Q): HA 3.992 3.992 4.214 -0.222 RESID 71 (Q): C 177.366 177.366 178.208 -0.842 RESID 71 (Q): CA 58.190 58.190 58.296 -0.106 RESID 71 (Q): CB 28.665 28.665 29.008 -0.343 RESID 71 (Q): H 7.601 7.601 7.515 0.086 RESID 72 (R): N 116.530 116.530 117.937 -1.407 RESID 72 (R): HA 4.030 4.030 4.031 -0.001 RESID 72 (R): C 175.826 175.826 176.187 -0.361 RESID 72 (R): CA 57.222 57.222 57.688 -0.466 RESID 72 (R): CB 31.802 31.802 31.307 0.495 RESID 72 (R): H 7.301 7.301 8.285 -0.984 RESID 73 (H): N 116.755 116.755 116.204 0.551 RESID 73 (H): HA 4.960 4.960 4.886 0.074 RESID 73 (H): CA 53.218 53.218 52.999 0.219 RESID 73 (H): CB 30.562 30.562 30.342 0.220 RESID 73 (H): H 8.331 8.331 7.796 0.535 RESID 74 (P): HA 4.499 4.499 4.496 0.003 RESID 74 (P): C 178.466 178.466 177.426 1.040 RESID 74 (P): CA 65.113 65.113 64.728 0.384 RESID 74 (P): CB 32.095 32.095 32.195 -0.100 RESID 75 (M): N 114.814 114.814 116.936 -2.122 RESID 75 (M): HA 4.567 4.567 4.489 0.078 RESID 75 (M): C 176.046 176.046 175.487 0.559 RESID 75 (M): CA 54.266 54.266 55.595 -1.329 RESID 75 (M): CB 31.288 31.288 32.615 -1.327 RESID 75 (M): H 8.623 8.623 7.705 0.918 RESID 76 (L): N 125.533 125.533 122.758 2.775 RESID 76 (L): HA 4.305 4.305 4.793 -0.488 RESID 76 (L): CA 53.112 53.112 51.131 1.981 RESID 76 (L): CB 43.685 43.685 43.451 0.234 RESID 76 (L): H 7.337 7.337 7.210 0.127 RESID 77 (P): HA 4.446 4.446 4.476 -0.030 RESID 77 (P): C 174.974 174.974 175.287 -0.313 RESID 77 (P): CA 62.827 62.827 62.472 0.355 RESID 77 (P): CB 31.722 31.722 32.041 -0.319 RESID 78 (V): N 123.779 123.779 122.893 0.886 RESID 78 (V): HA 5.024 5.024 4.367 0.657 RESID 78 (V): C 175.441 175.441 175.339 0.102 RESID 78 (V): CA 60.193 60.193 60.492 -0.299 RESID 78 (V): CB 34.294 34.294 35.103 -0.809 RESID 78 (V): H 8.317 8.317 8.209 0.108 RESID 79 (I): N 128.334 128.334 121.186 7.148 RESID 79 (I): HA 4.481 4.481 4.715 -0.234 RESID 79 (I): C 174.479 174.479 174.517 -0.038 RESID 79 (I): CA 59.522 59.522 60.005 -0.483 RESID 79 (I): CB 39.963 39.963 41.869 -1.906 RESID 79 (I): H 9.292 9.292 7.893 1.399 RESID 80 (I): N 127.023 127.023 124.942 2.081 RESID 80 (I): HA 4.859 4.859 4.459 0.400 RESID 80 (I): C 175.029 175.029 175.163 -0.134 RESID 80 (I): CA 58.157 58.157 59.477 -1.321 RESID 80 (I): CB 37.944 37.944 39.637 -1.693 RESID 80 (I): H 7.938 7.938 8.701 -0.763 RESID 81 (M): N 127.255 127.255 124.867 2.388 RESID 81 (M): HA 5.521 5.521 5.456 0.065 RESID 81 (M): C 174.534 174.534 175.367 -0.833 RESID 81 (M): CA 53.513 53.513 55.081 -1.568 RESID 81 (M): CB 35.483 35.483 35.649 -0.166 RESID 81 (M): H 8.801 8.801 8.478 0.323 RESID 82 (T): N 112.857 112.857 116.764 -3.907 RESID 82 (T): HA 4.914 4.914 4.429 0.485 RESID 82 (T): C 172.581 172.581 174.478 -1.897 RESID 82 (T): CA 59.561 59.561 63.842 -4.281 RESID 82 (T): CB 69.989 69.989 69.627 0.362 RESID 82 (T): H 7.623 7.623 8.298 -0.675 RESID 83 (A): N 129.541 129.541 123.198 6.343 RESID 83 (A): HA 4.708 4.708 3.969 0.739 RESID 83 (A): CA 52.538 52.538 54.074 -1.536 RESID 83 (A): CB 19.147 19.147 17.139 2.008 RESID 83 (A): H 9.149 9.149 8.266 0.883 RESID 84 (H): HA 4.272 4.272 4.523 -0.251 RESID 84 (H): CA 59.700 59.700 55.106 4.594 RESID 84 (H): CB 30.018 30.018 30.037 -0.019 RESID 85 (S): N 112.633 112.633 117.339 -4.706 RESID 85 (S): HA 4.198 4.198 4.151 0.047 RESID 85 (S): C 174.506 174.506 172.859 1.647 RESID 85 (S): CA 59.823 59.823 59.787 0.036 RESID 85 (S): CB 62.693 62.693 61.909 0.784 RESID 85 (S): H 8.224 8.224 8.718 -0.494 RESID 86 (D): N 120.886 120.886 118.135 2.751 RESID 86 (D): HA 4.936 4.936 4.435 0.501 RESID 86 (D): C 175.881 175.881 176.723 -0.842 RESID 86 (D): CA 53.934 53.934 55.073 -1.139 RESID 86 (D): CB 42.003 42.003 41.270 0.733 RESID 86 (D): H 7.608 7.608 8.309 -0.701 RESID 87 (L): N 121.913 121.913 122.054 -0.141 RESID 87 (L): HA 3.919 3.919 3.654 0.265 RESID 87 (L): C 177.586 177.586 178.154 -0.568 RESID 87 (L): CA 57.837 57.837 58.535 -0.698 RESID 87 (L): CB 42.315 42.315 41.520 0.795 RESID 87 (L): H 7.498 7.498 8.000 -0.501 RESID 88 (D): N 117.621 117.621 117.676 -0.055 RESID 88 (D): HA 4.272 4.272 4.209 0.063 RESID 88 (D): C 178.246 178.246 177.792 0.454 RESID 88 (D): CA 56.810 56.810 57.627 -0.817 RESID 88 (D): CB 40.134 40.134 40.579 -0.445 RESID 88 (D): H 8.322 8.322 8.689 -0.367 RESID 89 (A): N 122.874 122.874 121.296 1.578 RESID 89 (A): HA 4.094 4.094 4.359 -0.265 RESID 89 (A): C 179.346 179.346 179.331 0.015 RESID 89 (A): CA 54.153 54.153 54.288 -0.135 RESID 89 (A): CB 18.261 18.261 18.792 -0.531 RESID 89 (A): H 7.838 7.838 7.574 0.264 RESID 90 (A): N 121.673 121.673 122.327 -0.654 RESID 90 (A): HA 3.933 3.933 4.059 -0.126 RESID 90 (A): C 178.686 178.686 180.392 -1.706 RESID 90 (A): CA 54.663 54.663 55.120 -0.457 RESID 90 (A): CB 18.382 18.382 18.078 0.304 RESID 90 (A): H 7.896 7.896 8.454 -0.558 RESID 91 (V): N 117.749 117.749 118.040 -0.291 RESID 91 (V): HA 3.612 3.612 4.000 -0.388 RESID 91 (V): C 178.411 178.411 177.660 0.751 RESID 91 (V): CA 65.181 65.181 66.497 -1.316 RESID 91 (V): CB 31.637 31.637 31.567 0.070 RESID 91 (V): H 8.098 8.098 8.713 -0.615 RESID 92 (S): N 114.942 114.942 114.414 0.528 RESID 92 (S): HA 4.231 4.231 4.431 -0.200 RESID 92 (S): C 175.826 175.826 175.762 0.064 RESID 92 (S): CA 60.649 60.649 60.052 0.597 RESID 92 (S): CB 63.063 63.063 64.104 -1.041 RESID 92 (S): H 7.825 7.825 7.850 -0.025 RESID 93 (A): N 122.580 122.580 123.261 -0.681 RESID 93 (A): HA 4.057 4.057 4.217 -0.160 RESID 93 (A): C 178.906 178.906 179.461 -0.555 RESID 93 (A): CA 54.317 54.317 54.599 -0.282 RESID 93 (A): CB 18.297 18.297 18.705 -0.408 RESID 93 (A): H 7.861 7.861 8.508 -0.647 RESID 94 (Y): N 118.447 118.447 120.643 -2.196 RESID 94 (Y): HA 4.492 4.492 4.280 0.212 RESID 94 (Y): C 177.393 177.393 177.494 -0.101 RESID 94 (Y): CA 59.251 59.251 60.031 -0.780 RESID 94 (Y): CB 38.434 38.434 38.420 0.014 RESID 94 (Y): H 8.150 8.150 7.892 0.258 RESID 95 (Q): N 119.787 119.787 115.758 4.029 RESID 95 (Q): HA 4.043 4.043 4.061 -0.018 RESID 95 (Q): C 176.981 176.981 176.492 0.489 RESID 95 (Q): CA 57.466 57.466 56.963 0.503 RESID 95 (Q): CB 28.089 28.089 27.805 0.284 RESID 95 (Q): H 8.271 8.271 8.000 0.271 RESID 96 (Q): N 117.878 117.878 118.403 -0.525 RESID 96 (Q): HA 4.345 4.345 4.239 0.106 RESID 96 (Q): C 175.854 175.854 175.850 0.004 RESID 96 (Q): CA 56.171 56.171 55.847 0.324 RESID 96 (Q): CB 28.475 28.475 28.179 0.296 RESID 96 (Q): H 7.944 7.944 7.636 0.308 RESID 97 (G): N 106.670 106.670 105.427 1.243 RESID 97 (G): C 174.231 174.231 173.139 1.092 RESID 97 (G): CA 45.486 45.486 44.894 0.592 RESID 97 (G): H 7.949 7.949 7.295 0.654 RESID 98 (A): N 122.898 122.898 120.915 1.983 RESID 98 (A): HA 4.375 4.375 4.385 -0.010 RESID 98 (A): C 175.991 175.991 175.561 0.430 RESID 98 (A): CA 52.168 52.168 50.223 1.945 RESID 98 (A): CB 18.969 18.969 20.430 -1.461 RESID 98 (A): H 7.808 7.808 7.132 0.676 RESID 99 (F): N 123.484 123.484 119.530 3.954 RESID 99 (F): HA 4.350 4.350 4.460 -0.110 RESID 99 (F): CA 59.456 59.456 57.411 2.045 RESID 99 (F): CB 40.440 40.440 41.131 -0.691 RESID 99 (F): H 7.704 7.704 8.288 -0.584 RESID 100 (D): HA 4.504 4.504 3.881 0.623 RESID 100 (D): CA 52.482 52.482 53.837 -1.355 RESID 100 (D): CB 44.200 44.200 40.563 3.636 RESID 101 (Y): N 118.148 118.148 121.708 -3.560 RESID 101 (Y): HA 5.448 5.448 4.509 0.939 RESID 101 (Y): C 173.159 173.159 174.495 -1.336 RESID 101 (Y): CA 55.987 55.987 55.624 0.363 RESID 101 (Y): CB 41.898 41.898 39.103 2.795 RESID 101 (Y): H 9.546 9.546 7.379 2.167 RESID 102 (L): N 124.100 124.100 121.043 3.057 RESID 102 (L): HA 4.720 4.720 5.056 -0.336 RESID 102 (L): CA 50.499 50.499 51.306 -0.807 RESID 102 (L): CB 45.061 45.061 45.422 -0.361 RESID 102 (L): H 8.901 8.901 8.834 0.067 RESID 103 (P): HA 4.893 4.893 4.484 0.409 RESID 103 (P): C 175.524 175.524 175.495 0.029 RESID 103 (P): CA 61.885 61.885 62.394 -0.509 RESID 103 (P): CB 31.807 31.807 32.138 -0.331 RESID 104 (K): N 118.848 118.848 122.451 -3.603 RESID 104 (K): HA 4.513 4.513 4.948 -0.435 RESID 104 (K): CA 53.218 53.218 53.571 -0.353 RESID 104 (K): CB 34.744 34.744 34.008 0.736 RESID 104 (K): H 8.279 8.279 8.185 0.094 RESID 105 (P): HA 4.299 4.299 4.324 -0.025 RESID 105 (P): C 175.001 175.001 175.567 -0.566 RESID 105 (P): CA 62.394 62.394 62.761 -0.367 RESID 105 (P): CB 34.095 34.095 32.137 1.958 RESID 106 (F): N 116.607 116.607 113.812 2.795 RESID 106 (F): HA 5.170 5.170 4.694 0.476 RESID 106 (F): C 175.221 175.221 173.640 1.581 RESID 106 (F): CA 53.435 53.435 55.917 -2.482 RESID 106 (F): CB 40.400 40.400 40.283 0.117 RESID 106 (F): H 7.457 7.457 7.550 -0.093 RESID 107 (D): N 122.214 122.214 122.563 -0.349 RESID 107 (D): HA 4.832 4.832 4.993 -0.161 RESID 107 (D): C 177.778 177.778 176.981 0.797 RESID 107 (D): CA 53.242 53.242 53.760 -0.518 RESID 107 (D): CB 42.597 42.597 41.450 1.147 RESID 107 (D): H 9.022 9.022 8.659 0.363 RESID 108 (I): N 127.706 127.706 125.280 2.426 RESID 108 (I): HA 3.965 3.965 3.747 0.218 RESID 108 (I): C 176.046 176.046 177.204 -1.158 RESID 108 (I): CA 62.989 62.989 64.923 -1.934 RESID 108 (I): CB 37.754 37.754 38.108 -0.354 RESID 108 (I): H 8.860 8.860 8.728 0.132 RESID 109 (D): N 120.058 120.058 119.054 1.004 RESID 109 (D): HA 4.388 4.388 4.355 0.033 RESID 109 (D): C 179.786 179.786 178.818 0.968 RESID 109 (D): CA 57.494 57.494 57.801 -0.307 RESID 109 (D): CB 40.054 40.054 40.282 -0.228 RESID 109 (D): H 8.079 8.079 8.647 -0.568 RESID 110 (E): N 121.559 121.559 119.482 2.077 RESID 110 (E): HA 4.068 4.068 4.177 -0.109 RESID 110 (E): C 179.043 179.043 178.300 0.743 RESID 110 (E): CA 58.826 58.826 58.419 0.407 RESID 110 (E): CB 29.343 29.343 29.895 -0.552 RESID 110 (E): H 8.012 8.012 8.066 -0.054 RESID 111 (A): N 122.267 122.267 123.619 -1.352 RESID 111 (A): HA 3.754 3.754 3.950 -0.196 RESID 111 (A): C 178.493 178.493 179.578 -1.085 RESID 111 (A): CA 55.172 55.172 55.246 -0.074 RESID 111 (A): CB 18.382 18.382 18.232 0.150 RESID 111 (A): H 7.897 7.897 7.838 0.059 RESID 112 (V): N 116.527 116.527 118.082 -1.555 RESID 112 (V): HA 3.167 3.167 3.578 -0.411 RESID 112 (V): C 177.201 177.201 177.854 -0.653 RESID 112 (V): CA 67.145 67.145 66.821 0.324 RESID 112 (V): CB 31.552 31.552 31.295 0.257 RESID 112 (V): H 8.018 8.018 8.364 -0.346 RESID 113 (A): N 119.895 119.895 121.085 -1.190 RESID 113 (A): HA 4.138 4.138 4.231 -0.093 RESID 113 (A): CA 54.832 54.832 54.455 0.377 RESID 113 (A): CB 17.872 17.872 18.537 -0.665 RESID 113 (A): H 7.673 7.673 7.322 0.351 RESID 114 (L): N 120.650 120.650 121.007 -0.357 RESID 114 (L): HA 4.083 4.083 4.151 -0.068 RESID 114 (L): C 178.466 178.466 178.512 -0.046 RESID 114 (L): CA 58.020 58.020 57.707 0.313 RESID 114 (L): CB 41.833 41.833 42.119 -0.286 RESID 114 (L): H 7.840 7.840 7.727 0.113 RESID 115 (V): N 119.480 119.480 118.665 0.815 RESID 115 (V): HA 3.212 3.212 3.486 -0.274 RESID 115 (V): C 177.448 177.448 177.322 0.126 RESID 115 (V): CA 67.201 67.201 65.836 1.365 RESID 115 (V): CB 30.672 30.672 31.433 -0.761 RESID 115 (V): H 7.824 7.824 8.208 -0.384 RESID 116 (E): N 117.473 117.473 119.226 -1.753 RESID 116 (E): HA 3.789 3.789 3.894 -0.105 RESID 116 (E): C 179.566 179.566 178.442 1.124 RESID 116 (E): CA 59.930 59.930 59.745 0.185 RESID 116 (E): CB 29.096 29.096 29.241 -0.145 RESID 116 (E): H 8.465 8.465 7.686 0.779 RESID 117 (R): N 120.128 120.128 119.296 0.832 RESID 117 (R): HA 4.064 4.064 4.022 0.042 RESID 117 (R): C 178.438 178.438 176.941 1.497 RESID 117 (R): CA 59.278 59.278 58.452 0.826 RESID 117 (R): CB 30.277 30.277 29.872 0.405 RESID 117 (R): H 8.012 8.012 7.509 0.503 RESID 118 (A): N 122.270 122.270 119.761 2.509 RESID 118 (A): HA 3.456 3.456 3.788 -0.332 RESID 118 (A): C 178.741 178.741 178.513 0.228 RESID 118 (A): CA 54.578 54.578 53.814 0.764 RESID 118 (A): CB 18.158 18.158 19.394 -1.236 RESID 118 (A): H 7.958 7.958 7.194 0.764 RESID 119 (I): N 115.269 115.269 117.288 -2.019 RESID 119 (I): HA 3.728 3.728 3.295 0.433 RESID 119 (I): C 177.366 177.366 178.051 -0.685 RESID 119 (I): CA 63.669 63.669 64.291 -0.622 RESID 119 (I): CB 37.798 37.798 38.088 -0.290 RESID 119 (I): H 7.753 7.753 7.588 0.165 RESID 120 (S): N 115.135 115.135 113.386 1.749 RESID 120 (S): HA 4.275 4.275 4.138 0.137 RESID 120 (S): C 175.084 175.084 174.302 0.782 RESID 120 (S): CA 59.816 59.816 58.678 1.138 RESID 120 (S): CB 63.380 63.380 63.096 0.284 RESID 120 (S): H 7.816 7.816 8.124 -0.308 RESID 121 (H): N 119.908 119.908 119.299 0.609 RESID 121 (H): HA 4.422 4.422 4.236 0.186 RESID 121 (H): C 175.029 175.029 177.834 -2.805 RESID 121 (H): CA 57.236 57.236 59.258 -2.022 RESID 121 (H): CB 29.428 29.428 29.777 -0.350 RESID 121 (H): H 7.910 7.910 7.164 0.746 RESID 122 (Y): N 118.880 118.880 119.217 -0.337 RESID 122 (Y): HA 4.426 4.426 4.432 -0.006 RESID 122 (Y): C 175.276 175.276 177.281 -2.005 RESID 122 (Y): CA 58.449 58.449 59.912 -1.463 RESID 122 (Y): CB 38.604 38.604 37.642 0.962 RESID 122 (Y): H 7.766 7.766 7.079 0.687 RESID 123 (Q): N 121.479 121.479 116.936 4.543 RESID 123 (Q): HA 4.270 4.270 4.418 -0.148 RESID 123 (Q): C 174.534 174.534 175.818 -1.284 RESID 123 (Q): CA 55.512 55.512 55.337 0.176 RESID 123 (Q): CB 29.768 29.768 28.286 1.482 RESID 123 (Q): H 7.878 7.878 8.258 -0.380 N HA C CA CB H RESID 3 (R): 4.427 0.233 0.136 -0.789 1.095 0.238 RESID 4 (G): 0.966 ----- -2.331 0.990 ----- 0.366 RESID 5 (I): -3.153 0.608 0.575 -1.158 0.548 1.597 RESID 6 (V): 1.052 -0.213 -1.387 -0.589 1.825 1.186 RESID 7 (W): -1.128 1.367 -0.163 -1.872 2.178 0.227 RESID 8 (V): 1.329 0.689 -0.082 -1.175 1.210 -0.539 RESID 9 (V): 2.524 0.392 -0.059 -0.865 -1.456 0.773 RESID 10 (D): -2.663 -0.254 1.013 1.278 1.134 -0.495 RESID 11 (D): 9.576 -0.215 0.512 2.543 -0.389 0.552 RESID 12 (D): 2.600 -0.243 0.107 -0.283 -2.131 1.558 RESID 13 (S): 5.930 -0.557 -0.010 0.317 -0.505 0.103 RESID 14 (S): -0.244 -0.021 -0.065 0.630 -0.120 -0.062 RESID 15 (I): 2.477 0.110 -0.137 -2.653 -0.988 -1.173 RESID 16 (R): -1.161 -0.534 -0.697 2.697 0.395 -0.039 RESID 17 (W): -6.006 0.067 ----- -0.084 -0.410 0.568 RESID 18 (V): 0.639 0.854 2.024 0.059 0.390 -0.405 RESID 19 (L): 1.618 -0.164 -1.011 0.886 -0.260 0.513 RESID 20 (E): -0.498 0.005 -0.334 0.525 -0.670 0.414 RESID 21 (R): -1.014 -0.071 1.502 -0.394 0.668 -0.753 RESID 22 (A): -0.500 -0.001 1.968 0.273 1.109 0.606 RESID 23 (L): 0.624 -0.115 -0.181 0.652 -2.251 1.324 RESID 24 (A): 0.606 0.669 3.588 -0.137 -0.655 0.151 RESID 25 (G): 3.042 ----- -0.289 1.287 ----- 0.131 RESID 26 (A): -1.966 0.126 -0.625 -0.561 -1.770 -0.207 RESID 27 (G): -0.746 ----- -0.102 0.417 ----- -0.230 RESID 28 (L): 1.171 -0.153 -0.639 0.670 -1.793 0.079 RESID 29 (T): 1.318 0.149 -0.833 -1.830 -0.044 0.026 RESID 30 (C): 9.641 0.447 -0.060 -0.091 -1.769 0.614 RESID 31 (T): 3.918 0.005 -0.969 -0.078 0.260 0.091 RESID 32 (T): -2.475 0.183 -1.133 -1.030 0.503 0.067 RESID 33 (F): -8.625 0.183 -0.799 -1.993 3.045 0.650 RESID 34 (E): 6.083 -0.195 0.403 0.393 1.140 0.532 RESID 35 (N): -9.322 -0.192 -1.628 -0.144 1.121 -0.399 RESID 36 (G): -6.909 ----- -1.319 -0.472 ----- 0.247 RESID 37 (N): 0.999 -0.089 1.752 1.125 -0.921 0.231 RESID 38 (E): 0.878 -0.026 1.486 0.297 0.898 0.190 RESID 39 (V): 0.523 -0.538 -1.185 -0.020 -0.801 -0.996 RESID 40 (L): -2.229 -0.066 1.307 -0.226 -0.160 0.193 RESID 41 (A): 0.094 0.008 0.852 0.094 -0.069 0.004 RESID 42 (A): 0.345 0.077 -0.032 0.591 1.216 0.426 RESID 43 (L): 0.467 1.220 -1.196 -2.025 1.493 0.160 RESID 44 (A): 0.829 0.090 -0.087 0.345 0.139 -0.307 RESID 45 (S): -6.473 0.366 -2.822 -2.340 1.618 -0.542 RESID 46 (K): 6.085 -0.053 -2.974 -0.741 2.580 -0.037 RESID 47 (T): -1.866 0.359 ----- -4.575 2.596 -0.207 RESID 48 (P): ----- -0.052 -2.189 -1.333 -1.340 ----- RESID 49 (D): -2.509 -0.403 -0.184 1.631 -0.854 0.440 RESID 50 (V): -4.033 -0.207 -1.307 -0.944 1.025 0.054 RESID 51 (L): 2.456 -0.062 -2.509 0.321 0.373 -0.253 RESID 52 (L): 7.919 0.594 -0.632 0.324 2.312 1.122 RESID 53 (S): -2.589 1.310 0.434 -3.354 2.487 0.691 RESID 54 (D): 1.733 0.613 0.512 -0.867 -0.100 -0.334 RESID 55 (I): 3.872 0.474 1.055 -0.532 1.947 0.462 RESID 56 (R): 1.765 0.097 0.110 -0.932 -1.918 0.388 RESID 57 (M): 2.551 -0.083 ----- -0.968 1.482 -0.056 RESID 58 (P): ----- -0.113 -0.418 0.299 -0.563 ----- RESID 59 (G): 2.913 ----- -1.910 -0.790 ----- 0.087 RESID 60 (M): -2.210 0.224 -3.000 -1.948 1.539 -0.261 RESID 61 (D): 4.600 0.512 0.247 -3.493 1.097 0.095 RESID 62 (G): 6.050 ----- 0.500 1.502 ----- 0.362 RESID 63 (L): -0.627 -0.416 0.246 1.488 0.976 0.089 RESID 64 (A): -0.969 0.079 1.383 -0.769 0.126 -0.156 RESID 65 (L): 6.022 -0.261 -0.148 1.525 -0.760 0.213 RESID 66 (L): -0.999 -0.343 -0.134 1.933 0.296 0.316 RESID 67 (K): 1.075 -0.117 0.877 1.296 0.316 -0.124 RESID 68 (Q): 1.218 -0.241 1.533 0.854 -0.359 0.288 RESID 69 (I): -1.160 -0.468 -0.894 1.139 0.046 0.931 RESID 70 (K): -0.961 -0.179 -0.431 -2.056 -0.991 0.229 RESID 71 (Q): -1.692 -0.222 -0.842 -0.106 -0.343 0.086 RESID 72 (R): -1.407 -0.001 -0.361 -0.466 0.495 -0.984 RESID 73 (H): 0.551 0.074 ----- 0.219 0.220 0.535 RESID 74 (P): ----- 0.003 1.040 0.384 -0.100 ----- RESID 75 (M): -2.122 0.078 0.559 -1.329 -1.327 0.918 RESID 76 (L): 2.775 -0.488 ----- 1.981 0.234 0.127 RESID 77 (P): ----- -0.030 -0.313 0.355 -0.319 ----- RESID 78 (V): 0.886 0.657 0.102 -0.299 -0.809 0.108 RESID 79 (I): 7.148 -0.234 -0.038 -0.483 -1.906 1.399 RESID 80 (I): 2.081 0.400 -0.134 -1.321 -1.693 -0.763 RESID 81 (M): 2.388 0.065 -0.833 -1.568 -0.166 0.323 RESID 82 (T): -3.907 0.485 -1.897 -4.281 0.362 -0.675 RESID 83 (A): 6.343 0.739 ----- -1.536 2.008 0.883 RESID 84 (H): ----- -0.251 ----- 4.594 -0.019 ----- RESID 85 (S): -4.706 0.047 1.647 0.036 0.784 -0.494 RESID 86 (D): 2.751 0.501 -0.842 -1.139 0.733 -0.701 RESID 87 (L): -0.141 0.265 -0.568 -0.698 0.795 -0.501 RESID 88 (D): -0.055 0.063 0.454 -0.817 -0.445 -0.367 RESID 89 (A): 1.578 -0.265 0.015 -0.135 -0.531 0.264 RESID 90 (A): -0.654 -0.126 -1.706 -0.457 0.304 -0.558 RESID 91 (V): -0.291 -0.388 0.751 -1.316 0.070 -0.615 RESID 92 (S): 0.528 -0.200 0.064 0.597 -1.041 -0.025 RESID 93 (A): -0.681 -0.160 -0.555 -0.282 -0.408 -0.647 RESID 94 (Y): -2.196 0.212 -0.101 -0.780 0.014 0.258 RESID 95 (Q): 4.029 -0.018 0.489 0.503 0.284 0.271 RESID 96 (Q): -0.525 0.106 0.004 0.324 0.296 0.308 RESID 97 (G): 1.243 ----- 1.092 0.592 ----- 0.654 RESID 98 (A): 1.983 -0.010 0.430 1.945 -1.461 0.676 RESID 99 (F): 3.954 -0.110 ----- 2.045 -0.691 -0.584 RESID 100 (D): ----- 0.623 ----- -1.355 3.636 ----- RESID 101 (Y): -3.560 0.939 -1.336 0.363 2.795 2.167 RESID 102 (L): 3.057 -0.336 ----- -0.807 -0.361 0.067 RESID 103 (P): ----- 0.409 0.029 -0.509 -0.331 ----- RESID 104 (K): -3.603 -0.435 ----- -0.353 0.736 0.094 RESID 105 (P): ----- -0.025 -0.566 -0.367 1.958 ----- RESID 106 (F): 2.795 0.476 1.581 -2.482 0.117 -0.093 RESID 107 (D): -0.349 -0.161 0.797 -0.518 1.147 0.363 RESID 108 (I): 2.426 0.218 -1.158 -1.934 -0.354 0.132 RESID 109 (D): 1.004 0.033 0.968 -0.307 -0.228 -0.568 RESID 110 (E): 2.077 -0.109 0.743 0.407 -0.552 -0.054 RESID 111 (A): -1.352 -0.196 -1.085 -0.074 0.150 0.059 RESID 112 (V): -1.555 -0.411 -0.653 0.324 0.257 -0.346 RESID 113 (A): -1.190 -0.093 ----- 0.377 -0.665 0.351 RESID 114 (L): -0.357 -0.068 -0.046 0.313 -0.286 0.113 RESID 115 (V): 0.815 -0.274 0.126 1.365 -0.761 -0.384 RESID 116 (E): -1.753 -0.105 1.124 0.185 -0.145 0.779 RESID 117 (R): 0.832 0.042 1.497 0.826 0.405 0.503 RESID 118 (A): 2.509 -0.332 0.228 0.764 -1.236 0.764 RESID 119 (I): -2.019 0.433 -0.685 -0.622 -0.290 0.165 RESID 120 (S): 1.749 0.137 0.782 1.138 0.284 -0.308 RESID 121 (H): 0.609 0.186 -2.805 -2.022 -0.350 0.746 RESID 122 (Y): -0.337 -0.006 -2.005 -1.463 0.962 0.687 RESID 123 (Q): 4.543 -0.148 -1.284 0.176 1.482 -0.380 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 113 Average Difference: -0.576 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 129 Average Difference: -0.073 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 109 Average Difference: 0.166 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 122 Average Difference: 0.220 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 115 Average Difference: -0.202 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 113 Average Difference: -0.148 +/- 0.565 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.694 -0.261 RESID 2 (Q): CA 55.564 55.564 55.086 0.478 RESID 2 (Q): CB 29.600 29.600 27.485 2.115 RESID 3 (R): N 121.252 121.252 120.149 1.103 RESID 3 (R): HA 4.365 4.365 4.189 0.176 RESID 3 (R): C 175.634 175.634 175.801 -0.167 RESID 3 (R): CA 55.991 55.991 56.630 -0.639 RESID 3 (R): CB 31.297 31.297 30.237 1.060 RESID 3 (R): H 8.429 8.429 7.513 0.916 RESID 4 (G): N 107.663 107.663 108.550 -0.887 RESID 4 (G): C 171.041 171.041 173.212 -2.171 RESID 4 (G): CA 45.316 45.316 44.333 0.983 RESID 4 (G): H 7.963 7.963 7.677 0.286 RESID 5 (I): N 122.603 122.603 124.760 -2.157 RESID 5 (I): HA 4.699 4.699 4.000 0.699 RESID 5 (I): C 175.359 175.359 175.193 0.166 RESID 5 (I): CA 60.610 60.610 61.650 -1.040 RESID 5 (I): CB 39.576 39.576 39.288 0.288 RESID 5 (I): H 9.610 9.610 8.175 1.435 RESID 6 (V): N 127.905 127.905 124.582 3.323 RESID 6 (V): HA 4.812 4.812 4.983 -0.171 RESID 6 (V): C 174.204 174.204 175.286 -1.082 RESID 6 (V): CA 59.559 59.559 60.648 -1.089 RESID 6 (V): CB 34.526 34.526 34.168 0.358 RESID 6 (V): H 9.090 9.090 7.847 1.243 RESID 7 (W): N 127.467 127.467 127.397 0.070 RESID 7 (W): HA 6.454 6.454 5.351 1.103 RESID 7 (W): C 175.056 175.056 175.340 -0.284 RESID 7 (W): CA 52.878 52.878 54.278 -1.400 RESID 7 (W): CB 33.134 33.134 32.878 0.256 RESID 7 (W): H 8.497 8.497 8.170 0.327 RESID 8 (V): N 122.068 122.068 117.408 4.660 RESID 8 (V): HA 5.086 5.086 4.522 0.564 RESID 8 (V): C 173.874 173.874 173.933 -0.059 RESID 8 (V): CA 60.486 60.486 61.526 -1.040 RESID 8 (V): CB 35.715 35.715 35.992 -0.278 RESID 8 (V): H 8.583 8.583 9.423 -0.840 RESID 9 (V): N 127.733 127.733 125.911 1.822 RESID 9 (V): HA 4.961 4.961 4.648 0.313 RESID 9 (V): C 173.131 173.131 174.046 -0.915 RESID 9 (V): CA 59.675 59.675 60.467 -0.792 RESID 9 (V): CB 32.911 32.911 32.431 0.480 RESID 9 (V): H 9.107 9.107 8.748 0.359 RESID 10 (D): N 124.306 124.306 125.943 -1.637 RESID 10 (D): HA 4.569 4.569 4.892 -0.323 RESID 10 (D): C 175.029 175.029 174.793 0.236 RESID 10 (D): CA 54.747 54.747 52.801 1.946 RESID 10 (D): CB 44.109 44.109 43.519 0.590 RESID 10 (D): H 7.775 7.775 7.997 -0.222 RESID 11 (D): N 126.714 126.714 118.235 8.479 RESID 11 (D): HA 4.535 4.535 4.958 -0.423 RESID 11 (D): C 175.689 175.689 174.993 0.696 RESID 11 (D): CA 55.718 55.718 53.451 2.267 RESID 11 (D): CB 42.074 42.074 41.743 0.331 RESID 11 (D): H 9.033 9.033 8.549 0.484 RESID 12 (D): N 121.877 121.877 119.548 2.329 RESID 12 (D): HA 4.646 4.646 4.876 -0.230 RESID 12 (D): C 177.036 177.036 176.478 0.558 RESID 12 (D): CA 53.303 53.303 53.239 0.064 RESID 12 (D): CB 41.164 41.164 44.645 -3.481 RESID 12 (D): H 9.570 9.570 8.545 1.025 RESID 13 (S): N 123.799 123.799 117.751 6.048 RESID 13 (S): HA 3.761 3.761 4.378 -0.617 RESID 13 (S): C 176.156 176.156 175.927 0.229 RESID 13 (S): CA 61.186 61.186 61.514 -0.328 RESID 13 (S): CB 62.749 62.749 63.387 -0.638 RESID 13 (S): H 8.850 8.850 8.865 -0.015 RESID 14 (S): N 119.123 119.123 117.263 1.860 RESID 14 (S): HA 4.361 4.361 4.529 -0.168 RESID 14 (S): C 176.404 176.404 176.599 -0.195 RESID 14 (S): CA 61.730 61.730 61.042 0.688 RESID 14 (S): CB 62.548 62.548 63.030 -0.482 RESID 14 (S): H 8.531 8.531 8.519 0.012 RESID 15 (I): N 123.637 123.637 121.567 2.070 RESID 15 (I): HA 3.945 3.945 3.849 0.096 RESID 15 (I): C 177.861 177.861 177.659 0.202 RESID 15 (I): CA 61.200 61.200 63.882 -2.682 RESID 15 (I): CB 35.886 35.886 36.918 -1.032 RESID 15 (I): H 7.206 7.206 8.231 -1.025 RESID 16 (R): N 116.694 116.694 118.288 -1.594 RESID 16 (R): HA 3.723 3.723 4.353 -0.630 RESID 16 (R): C 177.448 177.448 177.997 -0.549 RESID 16 (R): CA 61.573 61.573 58.644 2.929 RESID 16 (R): CB 30.447 30.447 30.162 0.285 RESID 16 (R): H 7.562 7.562 7.550 0.012 RESID 17 (W): N 116.848 116.848 123.080 -6.232 RESID 17 (W): HA 4.471 4.471 4.502 -0.031 RESID 17 (W): CA 60.440 60.440 60.001 0.439 RESID 17 (W): CB 29.292 29.292 29.522 -0.230 RESID 17 (W): H 8.005 8.005 7.685 0.320 RESID 18 (V): N 116.964 116.964 120.060 -3.096 RESID 18 (V): HA 3.675 3.675 2.817 0.858 RESID 18 (V): C 179.181 179.181 177.479 1.702 RESID 18 (V): CA 65.708 65.708 65.483 0.225 RESID 18 (V): CB 31.637 31.637 31.144 0.493 RESID 18 (V): H 8.110 8.110 8.641 -0.531 RESID 19 (L): N 120.186 120.186 118.173 2.013 RESID 19 (L): HA 4.075 4.075 4.082 -0.007 RESID 19 (L): C 177.778 177.778 178.757 -0.979 RESID 19 (L): CA 57.822 57.822 57.267 0.555 RESID 19 (L): CB 41.781 41.781 41.679 0.101 RESID 19 (L): H 8.073 8.073 7.523 0.550 RESID 20 (E): N 120.193 120.193 119.424 0.769 RESID 20 (E): HA 3.941 3.941 4.013 -0.072 RESID 20 (E): C 178.603 178.603 178.832 -0.229 RESID 20 (E): CA 60.610 60.610 59.424 1.186 RESID 20 (E): CB 29.088 29.088 29.675 -0.587 RESID 20 (E): H 8.387 8.387 8.147 0.240 RESID 21 (R): N 116.076 116.076 119.082 -3.006 RESID 21 (R): HA 3.893 3.893 4.008 -0.115 RESID 21 (R): C 179.676 179.676 178.431 1.245 RESID 21 (R): CA 58.449 58.449 59.163 -0.715 RESID 21 (R): CB 29.853 29.853 29.922 -0.069 RESID 21 (R): H 7.602 7.602 7.677 -0.075 RESID 22 (A): N 122.405 122.405 122.516 -0.111 RESID 22 (A): HA 4.097 4.097 4.065 0.032 RESID 22 (A): C 180.501 180.501 179.119 1.382 RESID 22 (A): CA 54.578 54.578 54.914 -0.336 RESID 22 (A): CB 19.232 19.232 18.295 0.937 RESID 22 (A): H 7.992 7.992 7.788 0.204 RESID 23 (L): N 118.026 118.026 117.429 0.597 RESID 23 (L): HA 4.001 4.001 4.246 -0.245 RESID 23 (L): C 178.878 178.878 179.027 -0.149 RESID 23 (L): CA 57.721 57.721 56.679 1.042 RESID 23 (L): CB 39.655 39.655 42.055 -2.400 RESID 23 (L): H 8.825 8.825 7.507 1.318 RESID 24 (A): N 122.159 122.159 123.004 -0.845 RESID 24 (A): HA 4.633 4.633 3.999 0.634 RESID 24 (A): C 183.141 183.141 179.545 3.596 RESID 24 (A): CA 54.747 54.747 54.858 -0.111 RESID 24 (A): CB 17.702 17.702 18.445 -0.743 RESID 24 (A): H 8.125 8.125 7.834 0.291 RESID 25 (G): N 106.891 106.891 103.806 3.085 RESID 25 (G): C 174.286 174.286 174.578 -0.292 RESID 25 (G): CA 46.421 46.421 45.178 1.243 RESID 25 (G): H 7.870 7.870 8.242 -0.372 RESID 26 (A): N 121.819 121.819 122.821 -1.002 RESID 26 (A): HA 4.499 4.499 4.596 -0.097 RESID 26 (A): C 176.953 176.953 177.354 -0.401 RESID 26 (A): CA 51.519 51.519 51.503 0.016 RESID 26 (A): CB 18.722 18.722 19.635 -0.913 RESID 26 (A): H 7.285 7.285 7.495 -0.210 RESID 27 (G): N 106.197 106.197 106.159 0.038 RESID 27 (G): C 173.956 173.956 173.215 0.741 RESID 27 (G): CA 45.316 45.316 45.432 -0.116 RESID 27 (G): H 7.824 7.824 7.775 0.049 RESID 28 (L): N 120.291 120.291 117.225 3.066 RESID 28 (L): HA 4.575 4.575 4.763 -0.188 RESID 28 (L): C 175.881 175.881 176.471 -0.590 RESID 28 (L): CA 53.643 53.643 52.838 0.805 RESID 28 (L): CB 42.485 42.485 44.486 -2.001 RESID 28 (L): H 7.678 7.678 7.636 0.042 RESID 29 (T): N 118.040 118.040 117.455 0.585 RESID 29 (T): HA 4.335 4.335 4.207 0.128 RESID 29 (T): C 173.186 173.186 173.772 -0.586 RESID 29 (T): CA 62.479 62.479 64.436 -1.957 RESID 29 (T): CB 69.465 69.465 69.583 -0.118 RESID 29 (T): H 8.527 8.527 8.492 0.035 RESID 30 (C): N 128.387 128.387 121.047 7.340 RESID 30 (C): HA 5.943 5.943 5.527 0.416 RESID 30 (C): C 173.846 173.846 174.079 -0.233 RESID 30 (C): CA 56.362 56.362 56.783 -0.422 RESID 30 (C): CB 29.480 29.480 30.844 -1.364 RESID 30 (C): H 8.968 8.968 8.416 0.552 RESID 31 (T): N 126.481 126.481 123.564 2.917 RESID 31 (T): HA 4.433 4.433 4.420 0.013 RESID 31 (T): C 172.609 172.609 173.398 -0.789 RESID 31 (T): CA 61.951 61.951 61.540 0.411 RESID 31 (T): CB 70.567 70.567 70.123 0.444 RESID 31 (T): H 8.614 8.614 8.529 0.085 RESID 32 (T): N 116.418 116.418 118.561 -2.143 RESID 32 (T): HA 5.330 5.330 5.009 0.321 RESID 32 (T): C 172.306 172.306 173.180 -0.874 RESID 32 (T): CA 59.173 59.173 60.343 -1.170 RESID 32 (T): CB 70.917 70.917 69.486 1.431 RESID 32 (T): H 8.299 8.299 8.269 0.030 RESID 33 (F): N 118.067 118.067 124.894 -6.827 RESID 33 (F): HA 4.643 4.643 4.804 -0.162 RESID 33 (F): C 174.341 174.341 174.935 -0.594 RESID 33 (F): CA 56.532 56.532 56.573 -0.041 RESID 33 (F): CB 43.309 43.309 42.757 0.552 RESID 33 (F): H 8.890 8.890 8.818 0.072 RESID 34 (E): N 118.499 118.499 116.350 2.149 RESID 34 (E): HA 4.354 4.354 4.834 -0.480 RESID 34 (E): C 175.414 175.414 174.849 0.565 RESID 34 (E): CA 56.692 56.692 55.874 0.818 RESID 34 (E): CB 31.467 31.467 30.351 1.117 RESID 34 (E): H 9.023 9.023 8.664 0.359 RESID 35 (N): N 109.907 109.907 118.529 -8.622 RESID 35 (N): HA 4.781 4.781 4.729 0.052 RESID 35 (N): C 175.139 175.139 174.782 0.357 RESID 35 (N): CA 52.146 52.146 53.253 -1.107 RESID 35 (N): CB 41.323 41.323 39.282 2.042 RESID 35 (N): H 7.401 7.401 8.237 -0.836 RESID 36 (G): N 106.739 106.739 106.971 -0.232 RESID 36 (G): C 174.616 174.616 174.454 0.162 RESID 36 (G): CA 47.016 47.016 45.148 1.867 RESID 36 (G): H 8.877 8.877 8.075 0.802 RESID 37 (N): N 120.462 120.462 120.285 0.177 RESID 37 (N): HA 4.362 4.362 4.448 -0.086 RESID 37 (N): C 178.686 178.686 175.982 2.704 RESID 37 (N): CA 56.532 56.532 55.382 1.150 RESID 37 (N): CB 37.584 37.584 37.545 0.039 RESID 37 (N): H 8.366 8.366 8.756 -0.390 RESID 38 (E): N 119.360 119.360 117.303 2.057 RESID 38 (E): HA 4.070 4.070 4.260 -0.190 RESID 38 (E): C 179.263 179.263 177.790 1.473 RESID 38 (E): CA 58.632 58.632 57.883 0.749 RESID 38 (E): CB 30.532 30.532 28.873 1.659 RESID 38 (E): H 7.990 7.990 8.587 -0.597 RESID 39 (V): N 119.259 119.259 119.443 -0.184 RESID 39 (V): HA 2.768 2.768 3.337 -0.569 RESID 39 (V): C 176.431 176.431 177.695 -1.264 RESID 39 (V): CA 64.943 64.943 63.350 1.593 RESID 39 (V): CB 31.075 31.075 30.997 0.078 RESID 39 (V): H 6.883 6.883 7.910 -1.027 RESID 40 (L): N 119.627 119.627 121.748 -2.121 RESID 40 (L): HA 3.927 3.927 3.990 -0.063 RESID 40 (L): C 179.538 179.538 178.204 1.334 RESID 40 (L): CA 57.940 57.940 58.258 -0.318 RESID 40 (L): CB 41.068 41.068 41.212 -0.145 RESID 40 (L): H 7.692 7.692 7.460 0.232 RESID 41 (A): N 120.051 120.051 120.104 -0.053 RESID 41 (A): HA 4.140 4.140 4.144 -0.004 RESID 41 (A): C 180.528 180.528 179.699 0.829 RESID 41 (A): CA 54.650 54.650 54.542 0.108 RESID 41 (A): CB 17.866 17.866 17.879 -0.013 RESID 41 (A): H 7.553 7.553 7.937 -0.384 RESID 42 (A): N 122.731 122.731 122.403 0.328 RESID 42 (A): HA 4.199 4.199 4.185 0.014 RESID 42 (A): C 180.198 180.198 180.170 0.028 RESID 42 (A): CA 55.032 55.032 54.639 0.393 RESID 42 (A): CB 19.399 19.399 18.088 1.311 RESID 42 (A): H 7.604 7.604 7.314 0.290 RESID 43 (L): N 119.131 119.131 117.707 1.424 RESID 43 (L): HA 5.206 5.206 4.201 1.005 RESID 43 (L): C 177.421 177.421 178.914 -1.493 RESID 43 (L): CA 55.545 55.545 57.213 -1.668 RESID 43 (L): CB 42.604 42.604 41.171 1.433 RESID 43 (L): H 8.288 8.288 7.917 0.371 RESID 44 (A): N 119.065 119.065 119.479 -0.414 RESID 44 (A): HA 4.229 4.229 4.352 -0.123 RESID 44 (A): C 178.686 178.686 177.907 0.779 RESID 44 (A): CA 54.238 54.238 53.561 0.677 RESID 44 (A): CB 18.516 18.516 18.793 -0.277 RESID 44 (A): H 7.302 7.302 7.735 -0.433 RESID 45 (S): N 108.656 108.656 111.615 -2.959 RESID 45 (S): HA 4.742 4.742 4.679 0.063 RESID 45 (S): C 173.296 173.296 173.985 -0.689 RESID 45 (S): CA 58.656 58.656 58.742 -0.087 RESID 45 (S): CB 65.407 65.407 63.953 1.454 RESID 45 (S): H 7.728 7.728 7.628 0.100 RESID 46 (K): N 123.016 123.016 119.966 3.050 RESID 46 (K): HA 4.586 4.586 4.405 0.181 RESID 46 (K): C 172.719 172.719 174.914 -2.195 RESID 46 (K): CA 55.512 55.512 57.122 -1.610 RESID 46 (K): CB 36.225 36.225 34.064 2.161 RESID 46 (K): H 8.101 8.101 7.700 0.401 RESID 47 (T): N 111.780 111.780 115.942 -4.162 RESID 47 (T): HA 4.282 4.282 3.792 0.490 RESID 47 (T): CA 57.806 57.806 62.175 -4.369 RESID 47 (T): CB 70.594 70.594 67.890 2.704 RESID 47 (T): H 7.677 7.677 7.770 -0.093 RESID 48 (P): HA 3.905 3.905 3.858 0.047 RESID 48 (P): C 172.966 172.966 175.588 -2.622 RESID 48 (P): CA 60.865 60.865 61.687 -0.822 RESID 48 (P): CB 30.277 30.277 31.631 -1.354 RESID 49 (D): N 115.035 115.035 119.008 -3.973 RESID 49 (D): HA 4.444 4.444 4.445 -0.001 RESID 49 (D): C 175.634 175.634 175.583 0.051 RESID 49 (D): CA 56.447 56.447 55.550 0.897 RESID 49 (D): CB 42.512 42.512 42.557 -0.045 RESID 49 (D): H 8.502 8.502 8.212 0.290 RESID 50 (V): N 112.082 112.082 114.536 -2.454 RESID 50 (V): HA 4.280 4.280 4.475 -0.195 RESID 50 (V): C 171.454 171.454 172.798 -1.344 RESID 50 (V): CA 60.562 60.562 61.687 -1.125 RESID 50 (V): CB 34.636 34.636 34.354 0.282 RESID 50 (V): H 7.173 7.173 7.097 0.076 RESID 51 (L): N 128.247 128.247 125.614 2.633 RESID 51 (L): HA 5.319 5.319 5.214 0.105 RESID 51 (L): C 173.104 173.104 175.115 -2.011 RESID 51 (L): CA 53.218 53.218 53.233 -0.016 RESID 51 (L): CB 46.506 46.506 46.271 0.235 RESID 51 (L): H 8.059 8.059 8.060 -0.001 RESID 52 (L): N 128.407 128.407 121.040 7.367 RESID 52 (L): HA 5.501 5.501 4.997 0.504 RESID 52 (L): C 175.414 175.414 175.927 -0.513 RESID 52 (L): CA 54.323 54.323 54.196 0.127 RESID 52 (L): CB 44.521 44.521 43.268 1.253 RESID 52 (L): H 9.242 9.242 8.231 1.011 RESID 53 (S): N 114.946 114.946 117.316 -2.370 RESID 53 (S): HA 5.595 5.595 4.321 1.274 RESID 53 (S): C 174.644 174.644 174.259 0.385 RESID 53 (S): CA 55.954 55.954 58.262 -2.308 RESID 53 (S): CB 66.473 66.473 64.547 1.926 RESID 53 (S): H 8.695 8.695 7.968 0.727 RESID 54 (D): N 128.341 128.341 128.419 -0.078 RESID 54 (D): HA 5.325 5.325 4.640 0.685 RESID 54 (D): C 176.816 176.816 176.079 0.737 RESID 54 (D): CA 54.493 54.493 53.380 1.113 RESID 54 (D): CB 42.328 42.328 42.181 0.147 RESID 54 (D): H 7.886 7.886 8.093 -0.207 RESID 55 (I): N 121.229 121.229 117.436 3.793 RESID 55 (I): HA 4.185 4.185 3.782 0.403 RESID 55 (I): C 175.084 175.084 174.431 0.653 RESID 55 (I): CA 61.542 61.542 62.060 -0.518 RESID 55 (I): CB 39.029 39.029 36.050 2.979 RESID 55 (I): H 8.722 8.722 7.515 1.207 RESID 56 (R): N 124.188 124.188 122.922 1.266 RESID 56 (R): HA 4.505 4.505 4.582 -0.077 RESID 56 (R): C 175.661 175.661 175.034 0.627 RESID 56 (R): CA 55.441 55.441 55.644 -0.203 RESID 56 (R): CB 30.362 30.362 31.660 -1.298 RESID 56 (R): H 8.499 8.499 8.641 -0.142 RESID 57 (M): N 122.581 122.581 118.713 3.868 RESID 57 (M): HA 4.821 4.821 5.068 -0.247 RESID 57 (M): CA 53.132 53.132 52.108 1.024 RESID 57 (M): CB 33.445 33.445 33.183 0.262 RESID 57 (M): H 7.956 7.956 7.991 -0.035 RESID 58 (P): HA 4.393 4.393 4.342 0.051 RESID 58 (P): C 177.806 177.806 177.757 0.049 RESID 58 (P): CA 63.499 63.499 64.583 -1.084 RESID 58 (P): CB 31.807 31.807 31.879 -0.072 RESID 59 (G): N 111.082 111.082 108.310 2.772 RESID 59 (G): C 173.626 173.626 174.255 -0.629 RESID 59 (G): CA 45.590 45.590 45.116 0.474 RESID 59 (G): H 8.653 8.653 8.288 0.365 RESID 60 (M): N 120.052 120.052 120.015 0.037 RESID 60 (M): HA 4.525 4.525 4.504 0.021 RESID 60 (M): C 173.956 173.956 175.474 -1.518 RESID 60 (M): CA 55.047 55.047 55.630 -0.583 RESID 60 (M): CB 34.506 34.506 33.881 0.625 RESID 60 (M): H 7.968 7.968 7.701 0.267 RESID 61 (D): N 121.306 121.306 121.001 0.305 RESID 61 (D): HA 4.704 4.704 4.524 0.179 RESID 61 (D): C 176.761 176.761 177.568 -0.807 RESID 61 (D): CA 53.729 53.729 55.659 -1.930 RESID 61 (D): CB 41.069 41.069 41.319 -0.250 RESID 61 (D): H 8.379 8.379 8.763 -0.384 RESID 62 (G): N 110.874 110.874 107.803 3.071 RESID 62 (G): C 175.194 175.194 175.472 -0.278 RESID 62 (G): CA 47.101 47.101 46.075 1.026 RESID 62 (G): H 8.707 8.707 7.979 0.728 RESID 63 (L): N 121.299 121.299 120.069 1.230 RESID 63 (L): HA 4.177 4.177 4.377 -0.200 RESID 63 (L): C 178.356 178.356 178.040 0.316 RESID 63 (L): CA 56.878 56.878 56.297 0.581 RESID 63 (L): CB 41.238 41.238 39.994 1.244 RESID 63 (L): H 8.045 8.045 8.152 -0.107 RESID 64 (A): N 122.741 122.741 124.088 -1.347 RESID 64 (A): HA 4.062 4.062 3.985 0.077 RESID 64 (A): C 180.556 180.556 179.035 1.521 RESID 64 (A): CA 54.615 54.615 55.131 -0.516 RESID 64 (A): CB 18.000 18.000 17.894 0.106 RESID 64 (A): H 7.859 7.859 8.239 -0.380 RESID 65 (L): N 120.287 120.287 114.605 5.682 RESID 65 (L): HA 4.062 4.062 4.381 -0.319 RESID 65 (L): C 178.191 178.191 178.529 -0.338 RESID 65 (L): CA 58.019 58.019 56.777 1.242 RESID 65 (L): CB 41.238 41.238 41.883 -0.645 RESID 65 (L): H 8.022 8.022 7.737 0.285 RESID 66 (L): N 118.738 118.738 120.091 -1.353 RESID 66 (L): HA 3.858 3.858 4.168 -0.310 RESID 66 (L): C 178.631 178.631 178.787 -0.156 RESID 66 (L): CA 58.346 58.346 56.575 1.770 RESID 66 (L): CB 41.238 41.238 40.929 0.309 RESID 66 (L): H 8.101 8.101 7.702 0.399 RESID 67 (K): N 117.842 117.842 117.434 0.408 RESID 67 (K): HA 3.982 3.982 4.114 -0.132 RESID 67 (K): C 179.263 179.263 178.724 0.539 RESID 67 (K): CA 59.797 59.797 58.697 1.100 RESID 67 (K): CB 32.207 32.207 32.014 0.193 RESID 67 (K): H 8.010 8.010 8.378 -0.368 RESID 68 (Q): N 118.875 118.875 117.997 0.878 RESID 68 (Q): HA 4.056 4.056 4.275 -0.219 RESID 68 (Q): C 179.071 179.071 177.615 1.456 RESID 68 (Q): CA 59.073 59.073 58.156 0.917 RESID 68 (Q): CB 28.611 28.611 28.849 -0.238 RESID 68 (Q): H 7.809 7.809 7.528 0.281 RESID 69 (I): N 120.377 120.377 121.198 -0.821 RESID 69 (I): HA 3.530 3.530 3.855 -0.325 RESID 69 (I): C 177.421 177.421 178.024 -0.603 RESID 69 (I): CA 65.878 65.878 64.904 0.974 RESID 69 (I): CB 37.584 37.584 37.893 -0.309 RESID 69 (I): H 8.481 8.481 7.574 0.907 RESID 70 (K): N 117.873 117.873 117.908 -0.035 RESID 70 (K): HA 3.960 3.960 4.302 -0.342 RESID 70 (K): C 178.053 178.053 177.759 0.294 RESID 70 (K): CA 57.088 57.088 58.653 -1.565 RESID 70 (K): CB 31.212 31.212 32.226 -1.014 RESID 70 (K): H 8.220 8.220 8.045 0.175 RESID 71 (Q): N 116.315 116.315 117.036 -0.721 RESID 71 (Q): HA 3.992 3.992 4.180 -0.188 RESID 71 (Q): C 177.366 177.366 177.840 -0.474 RESID 71 (Q): CA 58.190 58.190 58.001 0.189 RESID 71 (Q): CB 28.665 28.665 28.971 -0.306 RESID 71 (Q): H 7.601 7.601 7.407 0.194 RESID 72 (R): N 116.530 116.530 116.991 -0.461 RESID 72 (R): HA 4.030 4.030 4.085 -0.055 RESID 72 (R): C 175.826 175.826 175.754 0.072 RESID 72 (R): CA 57.222 57.222 57.125 0.097 RESID 72 (R): CB 31.802 31.802 31.606 0.196 RESID 72 (R): H 7.301 7.301 8.270 -0.969 RESID 73 (H): N 116.755 116.755 116.582 0.173 RESID 73 (H): HA 4.960 4.960 4.832 0.128 RESID 73 (H): CA 53.218 53.218 53.283 -0.065 RESID 73 (H): CB 30.562 30.562 30.413 0.149 RESID 73 (H): H 8.331 8.331 7.676 0.655 RESID 74 (P): HA 4.499 4.499 4.476 0.023 RESID 74 (P): C 178.466 178.466 177.397 1.069 RESID 74 (P): CA 65.113 65.113 64.927 0.186 RESID 74 (P): CB 32.095 32.095 32.367 -0.272 RESID 75 (M): N 114.814 114.814 116.366 -1.552 RESID 75 (M): HA 4.567 4.567 4.396 0.171 RESID 75 (M): C 176.046 176.046 175.657 0.389 RESID 75 (M): CA 54.266 54.266 55.721 -1.455 RESID 75 (M): CB 31.288 31.288 32.682 -1.394 RESID 75 (M): H 8.623 8.623 7.804 0.819 RESID 76 (L): N 125.533 125.533 122.085 3.448 RESID 76 (L): HA 4.305 4.305 4.682 -0.377 RESID 76 (L): CA 53.112 53.112 51.177 1.935 RESID 76 (L): CB 43.685 43.685 42.706 0.979 RESID 76 (L): H 7.337 7.337 7.086 0.251 RESID 77 (P): HA 4.446 4.446 4.521 -0.075 RESID 77 (P): C 174.974 174.974 175.217 -0.243 RESID 77 (P): CA 62.827 62.827 62.614 0.213 RESID 77 (P): CB 31.722 31.722 32.398 -0.675 RESID 78 (V): N 123.779 123.779 120.725 3.054 RESID 78 (V): HA 5.024 5.024 4.499 0.525 RESID 78 (V): C 175.441 175.441 175.257 0.184 RESID 78 (V): CA 60.193 60.193 60.679 -0.486 RESID 78 (V): CB 34.294 34.294 36.020 -1.726 RESID 78 (V): H 8.317 8.317 8.146 0.171 RESID 79 (I): N 128.334 128.334 121.390 6.944 RESID 79 (I): HA 4.481 4.481 4.786 -0.305 RESID 79 (I): C 174.479 174.479 174.845 -0.366 RESID 79 (I): CA 59.522 59.522 60.051 -0.529 RESID 79 (I): CB 39.963 39.963 42.206 -2.243 RESID 79 (I): H 9.292 9.292 8.357 0.935 RESID 80 (I): N 127.023 127.023 124.965 2.058 RESID 80 (I): HA 4.859 4.859 4.458 0.401 RESID 80 (I): C 175.029 175.029 174.979 0.050 RESID 80 (I): CA 58.157 58.157 59.666 -1.509 RESID 80 (I): CB 37.944 37.944 39.423 -1.479 RESID 80 (I): H 7.938 7.938 8.818 -0.880 RESID 81 (M): N 127.255 127.255 126.010 1.245 RESID 81 (M): HA 5.521 5.521 5.599 -0.078 RESID 81 (M): C 174.534 174.534 175.423 -0.889 RESID 81 (M): CA 53.513 53.513 55.026 -1.513 RESID 81 (M): CB 35.483 35.483 34.908 0.575 RESID 81 (M): H 8.801 8.801 8.742 0.059 RESID 82 (T): N 112.857 112.857 118.005 -5.148 RESID 82 (T): HA 4.914 4.914 4.536 0.378 RESID 82 (T): C 172.581 172.581 172.813 -0.232 RESID 82 (T): CA 59.561 59.561 63.481 -3.920 RESID 82 (T): CB 69.989 69.989 70.029 -0.040 RESID 82 (T): H 7.623 7.623 8.018 -0.395 RESID 83 (A): N 129.541 129.541 125.846 3.695 RESID 83 (A): HA 4.708 4.708 3.989 0.719 RESID 83 (A): CA 52.538 52.538 53.783 -1.245 RESID 83 (A): CB 19.147 19.147 16.794 2.353 RESID 83 (A): H 9.149 9.149 8.289 0.860 RESID 84 (H): HA 4.272 4.272 4.551 -0.279 RESID 84 (H): CA 59.700 59.700 55.937 3.763 RESID 84 (H): CB 30.018 30.018 30.972 -0.954 RESID 85 (S): N 112.633 112.633 114.202 -1.569 RESID 85 (S): HA 4.198 4.198 4.463 -0.265 RESID 85 (S): C 174.506 174.506 173.396 1.110 RESID 85 (S): CA 59.823 59.823 58.661 1.162 RESID 85 (S): CB 62.693 62.693 63.768 -1.075 RESID 85 (S): H 8.224 8.224 7.294 0.930 RESID 86 (D): N 120.886 120.886 120.823 0.063 RESID 86 (D): HA 4.936 4.936 4.590 0.346 RESID 86 (D): C 175.881 175.881 176.030 -0.149 RESID 86 (D): CA 53.934 53.934 55.129 -1.195 RESID 86 (D): CB 42.003 42.003 41.825 0.178 RESID 86 (D): H 7.608 7.608 8.064 -0.456 RESID 87 (L): N 121.913 121.913 120.759 1.154 RESID 87 (L): HA 3.919 3.919 3.526 0.393 RESID 87 (L): C 177.586 177.586 177.581 0.005 RESID 87 (L): CA 57.837 57.837 58.860 -1.023 RESID 87 (L): CB 42.315 42.315 41.499 0.816 RESID 87 (L): H 7.498 7.498 8.098 -0.600 RESID 88 (D): N 117.621 117.621 117.548 0.073 RESID 88 (D): HA 4.272 4.272 4.177 0.095 RESID 88 (D): C 178.246 178.246 177.332 0.914 RESID 88 (D): CA 56.810 56.810 57.318 -0.508 RESID 88 (D): CB 40.134 40.134 40.430 -0.296 RESID 88 (D): H 8.322 8.322 8.451 -0.129 RESID 89 (A): N 122.874 122.874 121.435 1.439 RESID 89 (A): HA 4.094 4.094 4.313 -0.219 RESID 89 (A): C 179.346 179.346 179.441 -0.095 RESID 89 (A): CA 54.153 54.153 54.097 0.056 RESID 89 (A): CB 18.261 18.261 18.911 -0.650 RESID 89 (A): H 7.838 7.838 7.427 0.411 RESID 90 (A): N 121.673 121.673 121.608 0.065 RESID 90 (A): HA 3.933 3.933 4.105 -0.172 RESID 90 (A): C 178.686 178.686 179.723 -1.037 RESID 90 (A): CA 54.663 54.663 54.734 -0.071 RESID 90 (A): CB 18.382 18.382 18.002 0.380 RESID 90 (A): H 7.896 7.896 8.361 -0.465 RESID 91 (V): N 117.749 117.749 118.457 -0.708 RESID 91 (V): HA 3.612 3.612 3.924 -0.312 RESID 91 (V): C 178.411 178.411 178.384 0.027 RESID 91 (V): CA 65.181 65.181 66.708 -1.527 RESID 91 (V): CB 31.637 31.637 31.943 -0.306 RESID 91 (V): H 8.098 8.098 8.416 -0.318 RESID 92 (S): N 114.942 114.942 113.190 1.752 RESID 92 (S): HA 4.231 4.231 4.395 -0.164 RESID 92 (S): C 175.826 175.826 174.672 1.154 RESID 92 (S): CA 60.649 60.649 60.183 0.466 RESID 92 (S): CB 63.063 63.063 63.706 -0.643 RESID 92 (S): H 7.825 7.825 7.908 -0.083 RESID 93 (A): N 122.580 122.580 122.741 -0.161 RESID 93 (A): HA 4.057 4.057 4.397 -0.340 RESID 93 (A): C 178.906 178.906 179.220 -0.314 RESID 93 (A): CA 54.317 54.317 54.188 0.129 RESID 93 (A): CB 18.297 18.297 18.890 -0.593 RESID 93 (A): H 7.861 7.861 8.140 -0.279 RESID 94 (Y): N 118.447 118.447 121.673 -3.226 RESID 94 (Y): HA 4.492 4.492 4.196 0.296 RESID 94 (Y): C 177.393 177.393 177.167 0.226 RESID 94 (Y): CA 59.251 59.251 60.644 -1.393 RESID 94 (Y): CB 38.434 38.434 38.558 -0.124 RESID 94 (Y): H 8.150 8.150 7.806 0.344 RESID 95 (Q): N 119.787 119.787 116.210 3.577 RESID 95 (Q): HA 4.043 4.043 4.019 0.024 RESID 95 (Q): C 176.981 176.981 177.823 -0.842 RESID 95 (Q): CA 57.466 57.466 57.050 0.416 RESID 95 (Q): CB 28.089 28.089 27.504 0.585 RESID 95 (Q): H 8.271 8.271 7.985 0.286 RESID 96 (Q): N 117.878 117.878 120.746 -2.868 RESID 96 (Q): HA 4.345 4.345 4.280 0.065 RESID 96 (Q): C 175.854 175.854 176.036 -0.182 RESID 96 (Q): CA 56.171 56.171 55.985 0.186 RESID 96 (Q): CB 28.475 28.475 27.471 1.004 RESID 96 (Q): H 7.944 7.944 8.100 -0.156 RESID 97 (G): N 106.670 106.670 106.001 0.669 RESID 97 (G): C 174.231 174.231 172.948 1.283 RESID 97 (G): CA 45.486 45.486 44.808 0.678 RESID 97 (G): H 7.949 7.949 7.578 0.371 RESID 98 (A): N 122.898 122.898 120.289 2.609 RESID 98 (A): HA 4.375 4.375 4.448 -0.073 RESID 98 (A): C 175.991 175.991 175.300 0.691 RESID 98 (A): CA 52.168 52.168 50.083 2.085 RESID 98 (A): CB 18.969 18.969 20.573 -1.604 RESID 98 (A): H 7.808 7.808 7.129 0.679 RESID 99 (F): N 123.484 123.484 118.460 5.024 RESID 99 (F): HA 4.350 4.350 4.499 -0.149 RESID 99 (F): CA 59.456 59.456 56.995 2.461 RESID 99 (F): CB 40.440 40.440 41.499 -1.059 RESID 99 (F): H 7.704 7.704 8.095 -0.391 RESID 100 (D): HA 4.504 4.504 3.846 0.658 RESID 100 (D): CA 52.482 52.482 54.401 -1.919 RESID 100 (D): CB 44.200 44.200 40.243 3.957 RESID 101 (Y): N 118.148 118.148 120.836 -2.688 RESID 101 (Y): HA 5.448 5.448 4.430 1.018 RESID 101 (Y): C 173.159 173.159 174.255 -1.096 RESID 101 (Y): CA 55.987 55.987 56.907 -0.920 RESID 101 (Y): CB 41.898 41.898 38.929 2.969 RESID 101 (Y): H 9.546 9.546 7.342 2.204 RESID 102 (L): N 124.100 124.100 119.961 4.139 RESID 102 (L): HA 4.720 4.720 5.100 -0.380 RESID 102 (L): CA 50.499 50.499 51.350 -0.851 RESID 102 (L): CB 45.061 45.061 46.000 -0.939 RESID 102 (L): H 8.901 8.901 8.899 0.002 RESID 103 (P): HA 4.893 4.893 4.676 0.217 RESID 103 (P): C 175.524 175.524 175.775 -0.251 RESID 103 (P): CA 61.885 61.885 62.306 -0.421 RESID 103 (P): CB 31.807 31.807 32.294 -0.487 RESID 104 (K): N 118.848 118.848 120.477 -1.629 RESID 104 (K): HA 4.513 4.513 4.883 -0.370 RESID 104 (K): CA 53.218 53.218 53.930 -0.712 RESID 104 (K): CB 34.744 34.744 33.341 1.403 RESID 104 (K): H 8.279 8.279 8.030 0.249 RESID 105 (P): HA 4.299 4.299 4.445 -0.146 RESID 105 (P): C 175.001 175.001 175.448 -0.447 RESID 105 (P): CA 62.394 62.394 62.736 -0.342 RESID 105 (P): CB 34.095 34.095 32.195 1.900 RESID 106 (F): N 116.607 116.607 114.869 1.738 RESID 106 (F): HA 5.170 5.170 4.842 0.328 RESID 106 (F): C 175.221 175.221 174.475 0.746 RESID 106 (F): CA 53.435 53.435 55.336 -1.901 RESID 106 (F): CB 40.400 40.400 40.491 -0.091 RESID 106 (F): H 7.457 7.457 7.303 0.154 RESID 107 (D): N 122.214 122.214 122.727 -0.513 RESID 107 (D): HA 4.832 4.832 4.910 -0.078 RESID 107 (D): C 177.778 177.778 177.420 0.358 RESID 107 (D): CA 53.242 53.242 53.731 -0.489 RESID 107 (D): CB 42.597 42.597 40.779 1.819 RESID 107 (D): H 9.022 9.022 8.765 0.257 RESID 108 (I): N 127.706 127.706 125.468 2.238 RESID 108 (I): HA 3.965 3.965 3.697 0.268 RESID 108 (I): C 176.046 176.046 177.480 -1.434 RESID 108 (I): CA 62.989 62.989 65.150 -2.161 RESID 108 (I): CB 37.754 37.754 38.034 -0.280 RESID 108 (I): H 8.860 8.860 8.638 0.222 RESID 109 (D): N 120.058 120.058 119.056 1.002 RESID 109 (D): HA 4.388 4.388 4.368 0.020 RESID 109 (D): C 179.786 179.786 178.948 0.838 RESID 109 (D): CA 57.494 57.494 57.744 -0.250 RESID 109 (D): CB 40.054 40.054 40.436 -0.382 RESID 109 (D): H 8.079 8.079 8.609 -0.530 RESID 110 (E): N 121.559 121.559 119.497 2.062 RESID 110 (E): HA 4.068 4.068 4.203 -0.135 RESID 110 (E): C 179.043 179.043 178.488 0.555 RESID 110 (E): CA 58.826 58.826 58.590 0.236 RESID 110 (E): CB 29.343 29.343 29.895 -0.552 RESID 110 (E): H 8.012 8.012 7.973 0.039 RESID 111 (A): N 122.267 122.267 123.371 -1.104 RESID 111 (A): HA 3.754 3.754 4.023 -0.269 RESID 111 (A): C 178.493 178.493 179.365 -0.872 RESID 111 (A): CA 55.172 55.172 55.259 -0.087 RESID 111 (A): CB 18.382 18.382 18.267 0.115 RESID 111 (A): H 7.897 7.897 8.311 -0.414 RESID 112 (V): N 116.527 116.527 117.956 -1.429 RESID 112 (V): HA 3.167 3.167 3.499 -0.332 RESID 112 (V): C 177.201 177.201 177.724 -0.523 RESID 112 (V): CA 67.145 67.145 66.457 0.688 RESID 112 (V): CB 31.552 31.552 31.615 -0.063 RESID 112 (V): H 8.018 8.018 8.363 -0.345 RESID 113 (A): N 119.895 119.895 120.695 -0.800 RESID 113 (A): HA 4.138 4.138 4.245 -0.107 RESID 113 (A): CA 54.832 54.832 53.859 0.973 RESID 113 (A): CB 17.872 17.872 19.003 -1.131 RESID 113 (A): H 7.673 7.673 7.463 0.210 RESID 114 (L): N 120.650 120.650 120.530 0.120 RESID 114 (L): HA 4.083 4.083 4.112 -0.029 RESID 114 (L): C 178.466 178.466 178.481 -0.015 RESID 114 (L): CA 58.020 58.020 57.647 0.373 RESID 114 (L): CB 41.833 41.833 42.099 -0.266 RESID 114 (L): H 7.840 7.840 7.729 0.111 RESID 115 (V): N 119.480 119.480 118.400 1.080 RESID 115 (V): HA 3.212 3.212 3.462 -0.250 RESID 115 (V): C 177.448 177.448 177.056 0.392 RESID 115 (V): CA 67.201 67.201 65.914 1.287 RESID 115 (V): CB 30.672 30.672 31.931 -1.259 RESID 115 (V): H 7.824 7.824 7.988 -0.164 RESID 116 (E): N 117.473 117.473 118.996 -1.523 RESID 116 (E): HA 3.789 3.789 3.956 -0.167 RESID 116 (E): C 179.566 179.566 178.487 1.079 RESID 116 (E): CA 59.930 59.930 59.317 0.613 RESID 116 (E): CB 29.096 29.096 29.383 -0.287 RESID 116 (E): H 8.465 8.465 7.687 0.778 RESID 117 (R): N 120.128 120.128 119.054 1.074 RESID 117 (R): HA 4.064 4.064 4.095 -0.031 RESID 117 (R): C 178.438 178.438 177.213 1.225 RESID 117 (R): CA 59.278 59.278 58.665 0.613 RESID 117 (R): CB 30.277 30.277 29.984 0.293 RESID 117 (R): H 8.012 8.012 7.388 0.624 RESID 118 (A): N 122.270 122.270 120.188 2.082 RESID 118 (A): HA 3.456 3.456 3.945 -0.489 RESID 118 (A): C 178.741 178.741 178.403 0.338 RESID 118 (A): CA 54.578 54.578 53.763 0.815 RESID 118 (A): CB 18.158 18.158 18.832 -0.674 RESID 118 (A): H 7.958 7.958 7.161 0.797 RESID 119 (I): N 115.269 115.269 117.490 -2.221 RESID 119 (I): HA 3.728 3.728 4.244 -0.516 RESID 119 (I): C 177.366 177.366 178.288 -0.922 RESID 119 (I): CA 63.669 63.669 64.075 -0.406 RESID 119 (I): CB 37.798 37.798 38.658 -0.860 RESID 119 (I): H 7.753 7.753 7.379 0.374 RESID 120 (S): N 115.135 115.135 115.415 -0.280 RESID 120 (S): HA 4.275 4.275 4.071 0.204 RESID 120 (S): C 175.084 175.084 175.734 -0.650 RESID 120 (S): CA 59.816 59.816 61.290 -1.474 RESID 120 (S): CB 63.380 63.380 62.796 0.584 RESID 120 (S): H 7.816 7.816 8.193 -0.377 RESID 121 (H): N 119.908 119.908 119.452 0.456 RESID 121 (H): HA 4.422 4.422 4.149 0.273 RESID 121 (H): C 175.029 175.029 176.818 -1.789 RESID 121 (H): CA 57.236 57.236 58.834 -1.598 RESID 121 (H): CB 29.428 29.428 29.643 -0.215 RESID 121 (H): H 7.910 7.910 7.780 0.130 RESID 122 (Y): N 118.880 118.880 117.273 1.607 RESID 122 (Y): HA 4.426 4.426 4.565 -0.139 RESID 122 (Y): C 175.276 175.276 176.850 -1.574 RESID 122 (Y): CA 58.449 58.449 59.312 -0.863 RESID 122 (Y): CB 38.604 38.604 39.243 -0.639 RESID 122 (Y): H 7.766 7.766 7.579 0.187 RESID 123 (Q): N 121.479 121.479 118.227 3.252 RESID 123 (Q): HA 4.270 4.270 4.466 -0.196 RESID 123 (Q): C 174.534 174.534 175.545 -1.011 RESID 123 (Q): CA 55.512 55.512 54.875 0.637 RESID 123 (Q): CB 29.768 29.768 28.269 1.499 RESID 123 (Q): H 7.878 7.878 7.624 0.254 N HA C CA CB H RESID 3 (R): 1.103 0.176 -0.167 -0.639 1.060 0.916 RESID 4 (G): -0.887 ----- -2.171 0.983 ----- 0.286 RESID 5 (I): -2.157 0.699 0.166 -1.040 0.288 1.435 RESID 6 (V): 3.323 -0.171 -1.082 -1.089 0.358 1.243 RESID 7 (W): 0.070 1.103 -0.284 -1.400 0.256 0.327 RESID 8 (V): 4.660 0.564 -0.059 -1.040 -0.278 -0.840 RESID 9 (V): 1.822 0.313 -0.915 -0.792 0.480 0.359 RESID 10 (D): -1.637 -0.323 0.236 1.946 0.590 -0.222 RESID 11 (D): 8.479 -0.423 0.696 2.267 0.331 0.484 RESID 12 (D): 2.329 -0.230 0.558 0.064 -3.481 1.025 RESID 13 (S): 6.048 -0.617 0.229 -0.328 -0.638 -0.015 RESID 14 (S): 1.860 -0.168 -0.195 0.688 -0.482 0.012 RESID 15 (I): 2.070 0.096 0.202 -2.682 -1.032 -1.025 RESID 16 (R): -1.594 -0.630 -0.549 2.929 0.285 0.012 RESID 17 (W): -6.232 -0.031 ----- 0.439 -0.230 0.320 RESID 18 (V): -3.096 0.858 1.702 0.225 0.493 -0.531 RESID 19 (L): 2.013 -0.007 -0.979 0.555 0.101 0.550 RESID 20 (E): 0.769 -0.072 -0.229 1.186 -0.587 0.240 RESID 21 (R): -3.006 -0.115 1.245 -0.715 -0.069 -0.075 RESID 22 (A): -0.111 0.032 1.382 -0.336 0.937 0.204 RESID 23 (L): 0.597 -0.245 -0.149 1.042 -2.400 1.318 RESID 24 (A): -0.845 0.634 3.596 -0.111 -0.743 0.291 RESID 25 (G): 3.085 ----- -0.292 1.243 ----- -0.372 RESID 26 (A): -1.002 -0.097 -0.401 0.016 -0.913 -0.210 RESID 27 (G): 0.038 ----- 0.741 -0.116 ----- 0.049 RESID 28 (L): 3.066 -0.188 -0.590 0.805 -2.001 0.042 RESID 29 (T): 0.585 0.128 -0.586 -1.957 -0.118 0.035 RESID 30 (C): 7.340 0.416 -0.233 -0.422 -1.364 0.552 RESID 31 (T): 2.917 0.013 -0.789 0.411 0.444 0.085 RESID 32 (T): -2.143 0.321 -0.874 -1.170 1.431 0.030 RESID 33 (F): -6.827 -0.162 -0.594 -0.041 0.552 0.072 RESID 34 (E): 2.149 -0.480 0.565 0.818 1.117 0.359 RESID 35 (N): -8.622 0.052 0.357 -1.107 2.042 -0.836 RESID 36 (G): -0.232 ----- 0.162 1.867 ----- 0.802 RESID 37 (N): 0.177 -0.086 2.704 1.150 0.039 -0.390 RESID 38 (E): 2.057 -0.190 1.473 0.749 1.659 -0.597 RESID 39 (V): -0.184 -0.569 -1.264 1.593 0.078 -1.027 RESID 40 (L): -2.121 -0.063 1.334 -0.318 -0.145 0.232 RESID 41 (A): -0.053 -0.004 0.829 0.108 -0.013 -0.384 RESID 42 (A): 0.328 0.014 0.028 0.393 1.311 0.290 RESID 43 (L): 1.424 1.005 -1.493 -1.668 1.433 0.371 RESID 44 (A): -0.414 -0.123 0.779 0.677 -0.277 -0.433 RESID 45 (S): -2.959 0.063 -0.689 -0.087 1.454 0.100 RESID 46 (K): 3.050 0.181 -2.195 -1.610 2.161 0.401 RESID 47 (T): -4.162 0.490 ----- -4.369 2.704 -0.093 RESID 48 (P): ----- 0.047 -2.622 -0.822 -1.354 ----- RESID 49 (D): -3.973 -0.001 0.051 0.897 -0.045 0.290 RESID 50 (V): -2.454 -0.195 -1.344 -1.125 0.282 0.076 RESID 51 (L): 2.633 0.105 -2.011 -0.016 0.235 -0.001 RESID 52 (L): 7.367 0.504 -0.513 0.127 1.253 1.011 RESID 53 (S): -2.370 1.274 0.385 -2.308 1.926 0.727 RESID 54 (D): -0.078 0.685 0.737 1.113 0.147 -0.207 RESID 55 (I): 3.793 0.403 0.653 -0.518 2.979 1.207 RESID 56 (R): 1.266 -0.077 0.627 -0.203 -1.298 -0.142 RESID 57 (M): 3.868 -0.247 ----- 1.024 0.262 -0.035 RESID 58 (P): ----- 0.051 0.049 -1.084 -0.072 ----- RESID 59 (G): 2.772 ----- -0.629 0.474 ----- 0.365 RESID 60 (M): 0.037 0.021 -1.518 -0.583 0.625 0.267 RESID 61 (D): 0.305 0.179 -0.807 -1.930 -0.250 -0.384 RESID 62 (G): 3.071 ----- -0.278 1.026 ----- 0.728 RESID 63 (L): 1.230 -0.200 0.316 0.581 1.244 -0.107 RESID 64 (A): -1.347 0.077 1.521 -0.516 0.106 -0.380 RESID 65 (L): 5.682 -0.319 -0.338 1.242 -0.645 0.285 RESID 66 (L): -1.353 -0.310 -0.156 1.770 0.309 0.399 RESID 67 (K): 0.408 -0.132 0.539 1.100 0.193 -0.368 RESID 68 (Q): 0.878 -0.219 1.456 0.917 -0.238 0.281 RESID 69 (I): -0.821 -0.325 -0.603 0.974 -0.309 0.907 RESID 70 (K): -0.035 -0.342 0.294 -1.565 -1.014 0.175 RESID 71 (Q): -0.721 -0.188 -0.474 0.189 -0.306 0.194 RESID 72 (R): -0.461 -0.055 0.072 0.097 0.196 -0.969 RESID 73 (H): 0.173 0.128 ----- -0.065 0.149 0.655 RESID 74 (P): ----- 0.023 1.069 0.186 -0.272 ----- RESID 75 (M): -1.552 0.171 0.389 -1.455 -1.394 0.819 RESID 76 (L): 3.448 -0.377 ----- 1.935 0.979 0.251 RESID 77 (P): ----- -0.075 -0.243 0.213 -0.675 ----- RESID 78 (V): 3.054 0.525 0.184 -0.486 -1.726 0.171 RESID 79 (I): 6.944 -0.305 -0.366 -0.529 -2.243 0.935 RESID 80 (I): 2.058 0.401 0.050 -1.509 -1.479 -0.880 RESID 81 (M): 1.245 -0.078 -0.889 -1.513 0.575 0.059 RESID 82 (T): -5.148 0.378 -0.232 -3.920 -0.040 -0.395 RESID 83 (A): 3.695 0.719 ----- -1.245 2.353 0.860 RESID 84 (H): ----- -0.279 ----- 3.763 -0.954 ----- RESID 85 (S): -1.569 -0.265 1.110 1.162 -1.075 0.930 RESID 86 (D): 0.063 0.346 -0.149 -1.195 0.178 -0.456 RESID 87 (L): 1.154 0.393 0.005 -1.023 0.816 -0.600 RESID 88 (D): 0.073 0.095 0.914 -0.508 -0.296 -0.129 RESID 89 (A): 1.439 -0.219 -0.095 0.056 -0.650 0.411 RESID 90 (A): 0.065 -0.172 -1.037 -0.071 0.380 -0.465 RESID 91 (V): -0.708 -0.312 0.027 -1.527 -0.306 -0.318 RESID 92 (S): 1.752 -0.164 1.154 0.466 -0.643 -0.083 RESID 93 (A): -0.161 -0.340 -0.314 0.129 -0.593 -0.279 RESID 94 (Y): -3.226 0.296 0.226 -1.393 -0.124 0.344 RESID 95 (Q): 3.577 0.024 -0.842 0.416 0.585 0.286 RESID 96 (Q): -2.868 0.065 -0.182 0.186 1.004 -0.156 RESID 97 (G): 0.669 ----- 1.283 0.678 ----- 0.371 RESID 98 (A): 2.609 -0.073 0.691 2.085 -1.604 0.679 RESID 99 (F): 5.024 -0.149 ----- 2.461 -1.059 -0.391 RESID 100 (D): ----- 0.658 ----- -1.919 3.957 ----- RESID 101 (Y): -2.688 1.018 -1.096 -0.920 2.969 2.204 RESID 102 (L): 4.139 -0.380 ----- -0.851 -0.939 0.002 RESID 103 (P): ----- 0.217 -0.251 -0.421 -0.487 ----- RESID 104 (K): -1.629 -0.370 ----- -0.712 1.403 0.249 RESID 105 (P): ----- -0.146 -0.447 -0.342 1.900 ----- RESID 106 (F): 1.738 0.328 0.746 -1.901 -0.091 0.154 RESID 107 (D): -0.513 -0.078 0.358 -0.489 1.819 0.257 RESID 108 (I): 2.238 0.268 -1.434 -2.161 -0.280 0.222 RESID 109 (D): 1.002 0.020 0.838 -0.250 -0.382 -0.530 RESID 110 (E): 2.062 -0.135 0.555 0.236 -0.552 0.039 RESID 111 (A): -1.104 -0.269 -0.872 -0.087 0.115 -0.414 RESID 112 (V): -1.429 -0.332 -0.523 0.688 -0.063 -0.345 RESID 113 (A): -0.800 -0.107 ----- 0.973 -1.131 0.210 RESID 114 (L): 0.120 -0.029 -0.015 0.373 -0.266 0.111 RESID 115 (V): 1.080 -0.250 0.392 1.287 -1.259 -0.164 RESID 116 (E): -1.523 -0.167 1.079 0.613 -0.287 0.778 RESID 117 (R): 1.074 -0.031 1.225 0.613 0.293 0.624 RESID 118 (A): 2.082 -0.489 0.338 0.815 -0.674 0.797 RESID 119 (I): -2.221 -0.516 -0.922 -0.406 -0.860 0.374 RESID 120 (S): -0.280 0.204 -0.650 -1.474 0.584 -0.377 RESID 121 (H): 0.456 0.273 -1.789 -1.598 -0.215 0.130 RESID 122 (Y): 1.607 -0.139 -1.574 -0.863 -0.639 0.187 RESID 123 (Q): 3.252 -0.196 -1.011 0.637 1.499 0.254 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 113 Average Difference: -0.560 +/- 2.829 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 129 Average Difference: -0.033 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 109 Average Difference: 0.043 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 122 Average Difference: 0.085 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 115 Average Difference: -0.100 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 113 Average Difference: -0.151 +/- 0.544 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.614 -0.181 RESID 2 (Q): CA 55.564 55.564 55.282 0.282 RESID 2 (Q): CB 29.600 29.600 26.814 2.786 RESID 3 (R): N 121.252 121.252 119.780 1.472 RESID 3 (R): HA 4.365 4.365 4.155 0.210 RESID 3 (R): C 175.634 175.634 175.924 -0.290 RESID 3 (R): CA 55.991 55.991 56.834 -0.843 RESID 3 (R): CB 31.297 31.297 30.214 1.083 RESID 3 (R): H 8.429 8.429 7.602 0.827 RESID 4 (G): N 107.663 107.663 108.441 -0.778 RESID 4 (G): C 171.041 171.041 173.193 -2.152 RESID 4 (G): CA 45.316 45.316 44.341 0.975 RESID 4 (G): H 7.963 7.963 7.701 0.262 RESID 5 (I): N 122.603 122.603 124.859 -2.256 RESID 5 (I): HA 4.699 4.699 4.041 0.658 RESID 5 (I): C 175.359 175.359 175.234 0.125 RESID 5 (I): CA 60.610 60.610 61.785 -1.175 RESID 5 (I): CB 39.576 39.576 39.431 0.145 RESID 5 (I): H 9.610 9.610 8.267 1.343 RESID 6 (V): N 127.905 127.905 124.580 3.325 RESID 6 (V): HA 4.812 4.812 4.974 -0.162 RESID 6 (V): C 174.204 174.204 175.776 -1.572 RESID 6 (V): CA 59.559 59.559 60.627 -1.069 RESID 6 (V): CB 34.526 34.526 33.636 0.890 RESID 6 (V): H 9.090 9.090 8.171 0.919 RESID 7 (W): N 127.467 127.467 128.981 -1.514 RESID 7 (W): HA 6.454 6.454 5.090 1.364 RESID 7 (W): C 175.056 175.056 175.180 -0.124 RESID 7 (W): CA 52.878 52.878 54.839 -1.961 RESID 7 (W): CB 33.134 33.134 30.377 2.757 RESID 7 (W): H 8.497 8.497 8.533 -0.036 RESID 8 (V): N 122.068 122.068 123.141 -1.073 RESID 8 (V): HA 5.086 5.086 4.703 0.383 RESID 8 (V): C 173.874 173.874 174.974 -1.100 RESID 8 (V): CA 60.486 60.486 60.815 -0.329 RESID 8 (V): CB 35.715 35.715 33.954 1.761 RESID 8 (V): H 8.583 8.583 8.574 0.009 RESID 9 (V): N 127.733 127.733 123.607 4.126 RESID 9 (V): HA 4.961 4.961 4.414 0.547 RESID 9 (V): C 173.131 173.131 173.394 -0.263 RESID 9 (V): CA 59.675 59.675 60.566 -0.891 RESID 9 (V): CB 32.911 32.911 34.250 -1.339 RESID 9 (V): H 9.107 9.107 7.828 1.279 RESID 10 (D): N 124.306 124.306 125.344 -1.038 RESID 10 (D): HA 4.569 4.569 4.805 -0.236 RESID 10 (D): C 175.029 175.029 174.609 0.420 RESID 10 (D): CA 54.747 54.747 55.696 -0.949 RESID 10 (D): CB 44.109 44.109 42.079 2.030 RESID 10 (D): H 7.775 7.775 8.291 -0.516 RESID 11 (D): N 126.714 126.714 116.421 10.293 RESID 11 (D): HA 4.535 4.535 4.677 -0.142 RESID 11 (D): C 175.689 175.689 174.466 1.223 RESID 11 (D): CA 55.718 55.718 54.521 1.197 RESID 11 (D): CB 42.074 42.074 41.931 0.143 RESID 11 (D): H 9.033 9.033 8.283 0.750 RESID 12 (D): N 121.877 121.877 121.446 0.431 RESID 12 (D): HA 4.646 4.646 4.936 -0.290 RESID 12 (D): C 177.036 177.036 177.288 -0.252 RESID 12 (D): CA 53.303 53.303 53.620 -0.317 RESID 12 (D): CB 41.164 41.164 42.840 -1.676 RESID 12 (D): H 9.570 9.570 7.969 1.601 RESID 13 (S): N 123.799 123.799 118.895 4.904 RESID 13 (S): HA 3.761 3.761 4.290 -0.529 RESID 13 (S): C 176.156 176.156 175.897 0.259 RESID 13 (S): CA 61.186 61.186 61.884 -0.698 RESID 13 (S): CB 62.749 62.749 63.246 -0.497 RESID 13 (S): H 8.850 8.850 8.805 0.045 RESID 14 (S): N 119.123 119.123 117.968 1.155 RESID 14 (S): HA 4.361 4.361 4.385 -0.024 RESID 14 (S): C 176.404 176.404 176.838 -0.434 RESID 14 (S): CA 61.730 61.730 61.231 0.499 RESID 14 (S): CB 62.548 62.548 62.366 0.182 RESID 14 (S): H 8.531 8.531 8.693 -0.162 RESID 15 (I): N 123.637 123.637 121.037 2.600 RESID 15 (I): HA 3.945 3.945 3.964 -0.019 RESID 15 (I): C 177.861 177.861 177.767 0.094 RESID 15 (I): CA 61.200 61.200 62.830 -1.630 RESID 15 (I): CB 35.886 35.886 37.205 -1.319 RESID 15 (I): H 7.206 7.206 8.151 -0.945 RESID 16 (R): N 116.694 116.694 119.149 -2.455 RESID 16 (R): HA 3.723 3.723 4.236 -0.513 RESID 16 (R): C 177.448 177.448 178.316 -0.868 RESID 16 (R): CA 61.573 61.573 58.822 2.751 RESID 16 (R): CB 30.447 30.447 29.720 0.727 RESID 16 (R): H 7.562 7.562 7.370 0.192 RESID 17 (W): N 116.848 116.848 123.161 -6.313 RESID 17 (W): HA 4.471 4.471 4.334 0.137 RESID 17 (W): CA 60.440 60.440 61.691 -1.251 RESID 17 (W): CB 29.292 29.292 29.771 -0.479 RESID 17 (W): H 8.005 8.005 8.724 -0.719 RESID 18 (V): N 116.964 116.964 116.235 0.729 RESID 18 (V): HA 3.675 3.675 2.833 0.842 RESID 18 (V): C 179.181 179.181 177.704 1.477 RESID 18 (V): CA 65.708 65.708 65.509 0.199 RESID 18 (V): CB 31.637 31.637 30.569 1.068 RESID 18 (V): H 8.110 8.110 7.754 0.356 RESID 19 (L): N 120.186 120.186 119.316 0.870 RESID 19 (L): HA 4.075 4.075 4.191 -0.116 RESID 19 (L): C 177.778 177.778 178.978 -1.200 RESID 19 (L): CA 57.822 57.822 57.043 0.779 RESID 19 (L): CB 41.781 41.781 41.657 0.124 RESID 19 (L): H 8.073 8.073 7.327 0.746 RESID 20 (E): N 120.193 120.193 120.227 -0.034 RESID 20 (E): HA 3.941 3.941 4.106 -0.165 RESID 20 (E): C 178.603 178.603 179.041 -0.438 RESID 20 (E): CA 60.610 60.610 59.273 1.337 RESID 20 (E): CB 29.088 29.088 29.799 -0.711 RESID 20 (E): H 8.387 8.387 8.059 0.328 RESID 21 (R): N 116.076 116.076 117.291 -1.215 RESID 21 (R): HA 3.893 3.893 4.150 -0.257 RESID 21 (R): C 179.676 179.676 177.971 1.705 RESID 21 (R): CA 58.449 58.449 58.205 0.244 RESID 21 (R): CB 29.853 29.853 29.354 0.499 RESID 21 (R): H 7.602 7.602 8.391 -0.789 RESID 22 (A): N 122.405 122.405 123.087 -0.682 RESID 22 (A): HA 4.097 4.097 4.007 0.090 RESID 22 (A): C 180.501 180.501 179.485 1.016 RESID 22 (A): CA 54.578 54.578 54.755 -0.177 RESID 22 (A): CB 19.232 19.232 18.156 1.076 RESID 22 (A): H 7.992 7.992 7.390 0.602 RESID 23 (L): N 118.026 118.026 116.639 1.387 RESID 23 (L): HA 4.001 4.001 4.064 -0.063 RESID 23 (L): C 178.878 178.878 178.741 0.137 RESID 23 (L): CA 57.721 57.721 56.410 1.311 RESID 23 (L): CB 39.655 39.655 41.706 -2.051 RESID 23 (L): H 8.825 8.825 7.546 1.279 RESID 24 (A): N 122.159 122.159 122.111 0.048 RESID 24 (A): HA 4.633 4.633 4.002 0.631 RESID 24 (A): C 183.141 183.141 179.219 3.922 RESID 24 (A): CA 54.747 54.747 54.627 0.120 RESID 24 (A): CB 17.702 17.702 18.278 -0.576 RESID 24 (A): H 8.125 8.125 7.395 0.730 RESID 25 (G): N 106.891 106.891 104.402 2.489 RESID 25 (G): C 174.286 174.286 174.508 -0.222 RESID 25 (G): CA 46.421 46.421 45.282 1.139 RESID 25 (G): H 7.870 7.870 7.869 0.001 RESID 26 (A): N 121.819 121.819 123.649 -1.830 RESID 26 (A): HA 4.499 4.499 4.577 -0.078 RESID 26 (A): C 176.953 176.953 177.604 -0.651 RESID 26 (A): CA 51.519 51.519 52.684 -1.165 RESID 26 (A): CB 18.722 18.722 20.082 -1.360 RESID 26 (A): H 7.285 7.285 7.632 -0.347 RESID 27 (G): N 106.197 106.197 105.700 0.497 RESID 27 (G): C 173.956 173.956 172.497 1.459 RESID 27 (G): CA 45.316 45.316 45.333 -0.017 RESID 27 (G): H 7.824 7.824 7.934 -0.110 RESID 28 (L): N 120.291 120.291 118.888 1.403 RESID 28 (L): HA 4.575 4.575 4.757 -0.182 RESID 28 (L): C 175.881 175.881 175.982 -0.101 RESID 28 (L): CA 53.643 53.643 53.328 0.315 RESID 28 (L): CB 42.485 42.485 44.320 -1.835 RESID 28 (L): H 7.678 7.678 7.444 0.234 RESID 29 (T): N 118.040 118.040 115.614 2.426 RESID 29 (T): HA 4.335 4.335 4.383 -0.048 RESID 29 (T): C 173.186 173.186 173.834 -0.648 RESID 29 (T): CA 62.479 62.479 63.618 -1.139 RESID 29 (T): CB 69.465 69.465 69.568 -0.103 RESID 29 (T): H 8.527 8.527 8.592 -0.065 RESID 30 (C): N 128.387 128.387 122.072 6.315 RESID 30 (C): HA 5.943 5.943 5.618 0.325 RESID 30 (C): C 173.846 173.846 174.098 -0.252 RESID 30 (C): CA 56.362 56.362 57.499 -1.137 RESID 30 (C): CB 29.480 29.480 31.045 -1.565 RESID 30 (C): H 8.968 8.968 8.825 0.143 RESID 31 (T): N 126.481 126.481 124.602 1.879 RESID 31 (T): HA 4.433 4.433 4.499 -0.066 RESID 31 (T): C 172.609 172.609 173.085 -0.476 RESID 31 (T): CA 61.951 61.951 61.666 0.285 RESID 31 (T): CB 70.567 70.567 70.322 0.245 RESID 31 (T): H 8.614 8.614 8.428 0.186 RESID 32 (T): N 116.418 116.418 118.444 -2.026 RESID 32 (T): HA 5.330 5.330 5.195 0.135 RESID 32 (T): C 172.306 172.306 173.497 -1.191 RESID 32 (T): CA 59.173 59.173 60.248 -1.075 RESID 32 (T): CB 70.917 70.917 69.987 0.929 RESID 32 (T): H 8.299 8.299 8.311 -0.012 RESID 33 (F): N 118.067 118.067 127.594 -9.527 RESID 33 (F): HA 4.643 4.643 4.584 0.059 RESID 33 (F): C 174.341 174.341 176.393 -2.052 RESID 33 (F): CA 56.532 56.532 58.246 -1.714 RESID 33 (F): CB 43.309 43.309 39.901 3.408 RESID 33 (F): H 8.890 8.890 8.475 0.415 RESID 34 (E): N 118.499 118.499 112.004 6.495 RESID 34 (E): HA 4.354 4.354 4.287 0.067 RESID 34 (E): C 175.414 175.414 174.462 0.952 RESID 34 (E): CA 56.692 56.692 56.607 0.085 RESID 34 (E): CB 31.467 31.467 30.017 1.450 RESID 34 (E): H 9.023 9.023 8.587 0.436 RESID 35 (N): N 109.907 109.907 118.128 -8.221 RESID 35 (N): HA 4.781 4.781 5.018 -0.237 RESID 35 (N): C 175.139 175.139 176.812 -1.673 RESID 35 (N): CA 52.146 52.146 52.259 -0.113 RESID 35 (N): CB 41.323 41.323 40.972 0.351 RESID 35 (N): H 7.401 7.401 7.969 -0.568 RESID 36 (G): N 106.739 106.739 109.667 -2.928 RESID 36 (G): C 174.616 174.616 175.576 -0.960 RESID 36 (G): CA 47.016 47.016 46.965 0.050 RESID 36 (G): H 8.877 8.877 8.951 -0.074 RESID 37 (N): N 120.462 120.462 118.592 1.870 RESID 37 (N): HA 4.362 4.362 4.507 -0.145 RESID 37 (N): C 178.686 178.686 177.211 1.475 RESID 37 (N): CA 56.532 56.532 55.678 0.854 RESID 37 (N): CB 37.584 37.584 38.209 -0.625 RESID 37 (N): H 8.366 8.366 8.729 -0.363 RESID 38 (E): N 119.360 119.360 117.785 1.575 RESID 38 (E): HA 4.070 4.070 4.239 -0.169 RESID 38 (E): C 179.263 179.263 177.357 1.906 RESID 38 (E): CA 58.632 58.632 57.146 1.486 RESID 38 (E): CB 30.532 30.532 29.391 1.141 RESID 38 (E): H 7.990 7.990 7.520 0.470 RESID 39 (V): N 119.259 119.259 119.447 -0.188 RESID 39 (V): HA 2.768 2.768 3.156 -0.388 RESID 39 (V): C 176.431 176.431 177.354 -0.923 RESID 39 (V): CA 64.943 64.943 63.409 1.534 RESID 39 (V): CB 31.075 31.075 31.735 -0.660 RESID 39 (V): H 6.883 6.883 7.700 -0.817 RESID 40 (L): N 119.627 119.627 121.223 -1.596 RESID 40 (L): HA 3.927 3.927 3.993 -0.066 RESID 40 (L): C 179.538 179.538 178.151 1.387 RESID 40 (L): CA 57.940 57.940 58.269 -0.329 RESID 40 (L): CB 41.068 41.068 41.328 -0.260 RESID 40 (L): H 7.692 7.692 7.998 -0.306 RESID 41 (A): N 120.051 120.051 119.982 0.069 RESID 41 (A): HA 4.140 4.140 4.063 0.077 RESID 41 (A): C 180.528 180.528 179.385 1.143 RESID 41 (A): CA 54.650 54.650 54.701 -0.051 RESID 41 (A): CB 17.866 17.866 17.884 -0.018 RESID 41 (A): H 7.553 7.553 7.674 -0.121 RESID 42 (A): N 122.731 122.731 121.611 1.120 RESID 42 (A): HA 4.199 4.199 4.088 0.111 RESID 42 (A): C 180.198 180.198 180.317 -0.119 RESID 42 (A): CA 55.032 55.032 54.358 0.674 RESID 42 (A): CB 19.399 19.399 18.031 1.368 RESID 42 (A): H 7.604 7.604 7.105 0.499 RESID 43 (L): N 119.131 119.131 119.041 0.090 RESID 43 (L): HA 5.206 5.206 4.041 1.165 RESID 43 (L): C 177.421 177.421 178.637 -1.216 RESID 43 (L): CA 55.545 55.545 57.587 -2.042 RESID 43 (L): CB 42.604 42.604 41.403 1.201 RESID 43 (L): H 8.288 8.288 7.849 0.439 RESID 44 (A): N 119.065 119.065 118.488 0.577 RESID 44 (A): HA 4.229 4.229 4.125 0.104 RESID 44 (A): C 178.686 178.686 178.959 -0.273 RESID 44 (A): CA 54.238 54.238 54.215 0.023 RESID 44 (A): CB 18.516 18.516 18.475 0.041 RESID 44 (A): H 7.302 7.302 7.933 -0.631 RESID 45 (S): N 108.656 108.656 113.296 -4.640 RESID 45 (S): HA 4.742 4.742 4.454 0.288 RESID 45 (S): C 173.296 173.296 174.212 -0.916 RESID 45 (S): CA 58.656 58.656 59.751 -1.095 RESID 45 (S): CB 65.407 65.407 64.078 1.329 RESID 45 (S): H 7.728 7.728 8.173 -0.445 RESID 46 (K): N 123.016 123.016 118.518 4.498 RESID 46 (K): HA 4.586 4.586 4.486 0.100 RESID 46 (K): C 172.719 172.719 175.080 -2.361 RESID 46 (K): CA 55.512 55.512 56.183 -0.671 RESID 46 (K): CB 36.225 36.225 33.036 3.189 RESID 46 (K): H 8.101 8.101 7.662 0.439 RESID 47 (T): N 111.780 111.780 119.450 -7.670 RESID 47 (T): HA 4.282 4.282 4.100 0.182 RESID 47 (T): CA 57.806 57.806 61.717 -3.911 RESID 47 (T): CB 70.594 70.594 68.376 2.218 RESID 47 (T): H 7.677 7.677 8.034 -0.357 RESID 48 (P): HA 3.905 3.905 3.862 0.043 RESID 48 (P): C 172.966 172.966 175.398 -2.432 RESID 48 (P): CA 60.865 60.865 61.907 -1.042 RESID 48 (P): CB 30.277 30.277 31.823 -1.546 RESID 49 (D): N 115.035 115.035 118.643 -3.608 RESID 49 (D): HA 4.444 4.444 4.654 -0.210 RESID 49 (D): C 175.634 175.634 175.452 0.182 RESID 49 (D): CA 56.447 56.447 54.853 1.594 RESID 49 (D): CB 42.512 42.512 43.832 -1.320 RESID 49 (D): H 8.502 8.502 8.021 0.481 RESID 50 (V): N 112.082 112.082 116.240 -4.158 RESID 50 (V): HA 4.280 4.280 4.500 -0.220 RESID 50 (V): C 171.454 171.454 172.867 -1.413 RESID 50 (V): CA 60.562 60.562 61.957 -1.395 RESID 50 (V): CB 34.636 34.636 34.496 0.140 RESID 50 (V): H 7.173 7.173 7.141 0.032 RESID 51 (L): N 128.247 128.247 126.967 1.280 RESID 51 (L): HA 5.319 5.319 5.337 -0.018 RESID 51 (L): C 173.104 173.104 175.125 -2.021 RESID 51 (L): CA 53.218 53.218 53.452 -0.234 RESID 51 (L): CB 46.506 46.506 46.115 0.391 RESID 51 (L): H 8.059 8.059 7.938 0.121 RESID 52 (L): N 128.407 128.407 121.971 6.436 RESID 52 (L): HA 5.501 5.501 4.932 0.569 RESID 52 (L): C 175.414 175.414 175.485 -0.071 RESID 52 (L): CA 54.323 54.323 54.706 -0.383 RESID 52 (L): CB 44.521 44.521 43.416 1.105 RESID 52 (L): H 9.242 9.242 8.453 0.789 RESID 53 (S): N 114.946 114.946 118.070 -3.124 RESID 53 (S): HA 5.595 5.595 5.220 0.375 RESID 53 (S): C 174.644 174.644 173.987 0.657 RESID 53 (S): CA 55.954 55.954 58.084 -2.130 RESID 53 (S): CB 66.473 66.473 64.989 1.484 RESID 53 (S): H 8.695 8.695 7.956 0.739 RESID 54 (D): N 128.341 128.341 124.234 4.107 RESID 54 (D): HA 5.325 5.325 4.872 0.453 RESID 54 (D): C 176.816 176.816 175.855 0.961 RESID 54 (D): CA 54.493 54.493 53.755 0.738 RESID 54 (D): CB 42.328 42.328 42.906 -0.578 RESID 54 (D): H 7.886 7.886 8.131 -0.245 RESID 55 (I): N 121.229 121.229 118.880 2.349 RESID 55 (I): HA 4.185 4.185 3.742 0.443 RESID 55 (I): C 175.084 175.084 174.470 0.614 RESID 55 (I): CA 61.542 61.542 62.165 -0.623 RESID 55 (I): CB 39.029 39.029 36.165 2.864 RESID 55 (I): H 8.722 8.722 7.397 1.325 RESID 56 (R): N 124.188 124.188 124.489 -0.301 RESID 56 (R): HA 4.505 4.505 4.565 -0.060 RESID 56 (R): C 175.661 175.661 174.952 0.709 RESID 56 (R): CA 55.441 55.441 55.766 -0.325 RESID 56 (R): CB 30.362 30.362 31.308 -0.946 RESID 56 (R): H 8.499 8.499 8.489 0.010 RESID 57 (M): N 122.581 122.581 119.255 3.326 RESID 57 (M): HA 4.821 4.821 5.005 -0.184 RESID 57 (M): CA 53.132 53.132 51.973 1.159 RESID 57 (M): CB 33.445 33.445 32.730 0.715 RESID 57 (M): H 7.956 7.956 8.003 -0.047 RESID 58 (P): HA 4.393 4.393 4.448 -0.055 RESID 58 (P): C 177.806 177.806 177.432 0.374 RESID 58 (P): CA 63.499 63.499 65.156 -1.657 RESID 58 (P): CB 31.807 31.807 31.792 0.015 RESID 59 (G): N 111.082 111.082 108.177 2.905 RESID 59 (G): C 173.626 173.626 174.081 -0.455 RESID 59 (G): CA 45.590 45.590 45.034 0.556 RESID 59 (G): H 8.653 8.653 7.953 0.700 RESID 60 (M): N 120.052 120.052 121.003 -0.951 RESID 60 (M): HA 4.525 4.525 4.381 0.144 RESID 60 (M): C 173.956 173.956 175.179 -1.223 RESID 60 (M): CA 55.047 55.047 56.109 -1.062 RESID 60 (M): CB 34.506 34.506 32.907 1.599 RESID 60 (M): H 7.968 7.968 7.988 -0.020 RESID 61 (D): N 121.306 121.306 122.245 -0.939 RESID 61 (D): HA 4.704 4.704 4.735 -0.031 RESID 61 (D): C 176.761 176.761 177.382 -0.621 RESID 61 (D): CA 53.729 53.729 53.715 0.014 RESID 61 (D): CB 41.069 41.069 40.213 0.856 RESID 61 (D): H 8.379 8.379 8.728 -0.349 RESID 62 (G): N 110.874 110.874 108.274 2.600 RESID 62 (G): C 175.194 175.194 175.710 -0.516 RESID 62 (G): CA 47.101 47.101 46.696 0.406 RESID 62 (G): H 8.707 8.707 8.308 0.399 RESID 63 (L): N 121.299 121.299 124.184 -2.885 RESID 63 (L): HA 4.177 4.177 4.020 0.157 RESID 63 (L): C 178.356 178.356 178.874 -0.518 RESID 63 (L): CA 56.878 56.878 57.897 -1.019 RESID 63 (L): CB 41.238 41.238 41.221 0.017 RESID 63 (L): H 8.045 8.045 7.916 0.129 RESID 64 (A): N 122.741 122.741 121.789 0.952 RESID 64 (A): HA 4.062 4.062 4.031 0.031 RESID 64 (A): C 180.556 180.556 179.073 1.483 RESID 64 (A): CA 54.615 54.615 54.977 -0.362 RESID 64 (A): CB 18.000 18.000 18.167 -0.167 RESID 64 (A): H 7.859 7.859 8.242 -0.383 RESID 65 (L): N 120.287 120.287 115.483 4.804 RESID 65 (L): HA 4.062 4.062 4.309 -0.247 RESID 65 (L): C 178.191 178.191 178.874 -0.683 RESID 65 (L): CA 58.019 58.019 56.988 1.031 RESID 65 (L): CB 41.238 41.238 42.075 -0.838 RESID 65 (L): H 8.022 8.022 7.385 0.637 RESID 66 (L): N 118.738 118.738 120.824 -2.086 RESID 66 (L): HA 3.858 3.858 3.911 -0.053 RESID 66 (L): C 178.631 178.631 178.976 -0.345 RESID 66 (L): CA 58.346 58.346 58.808 -0.462 RESID 66 (L): CB 41.238 41.238 41.706 -0.468 RESID 66 (L): H 8.101 8.101 8.767 -0.666 RESID 67 (K): N 117.842 117.842 117.153 0.689 RESID 67 (K): HA 3.982 3.982 4.001 -0.019 RESID 67 (K): C 179.263 179.263 179.197 0.066 RESID 67 (K): CA 59.797 59.797 59.251 0.546 RESID 67 (K): CB 32.207 32.207 31.990 0.217 RESID 67 (K): H 8.010 8.010 8.372 -0.362 RESID 68 (Q): N 118.875 118.875 118.293 0.582 RESID 68 (Q): HA 4.056 4.056 4.260 -0.204 RESID 68 (Q): C 179.071 179.071 177.974 1.097 RESID 68 (Q): CA 59.073 59.073 58.283 0.790 RESID 68 (Q): CB 28.611 28.611 28.489 0.122 RESID 68 (Q): H 7.809 7.809 7.416 0.393 RESID 69 (I): N 120.377 120.377 122.470 -2.093 RESID 69 (I): HA 3.530 3.530 3.940 -0.410 RESID 69 (I): C 177.421 177.421 178.337 -0.916 RESID 69 (I): CA 65.878 65.878 65.269 0.609 RESID 69 (I): CB 37.584 37.584 37.902 -0.318 RESID 69 (I): H 8.481 8.481 8.327 0.154 RESID 70 (K): N 117.873 117.873 118.921 -1.048 RESID 70 (K): HA 3.960 3.960 4.164 -0.204 RESID 70 (K): C 178.053 178.053 178.418 -0.365 RESID 70 (K): CA 57.088 57.088 59.215 -2.127 RESID 70 (K): CB 31.212 31.212 32.364 -1.152 RESID 70 (K): H 8.220 8.220 7.846 0.374 RESID 71 (Q): N 116.315 116.315 118.073 -1.758 RESID 71 (Q): HA 3.992 3.992 4.144 -0.152 RESID 71 (Q): C 177.366 177.366 177.849 -0.483 RESID 71 (Q): CA 58.190 58.190 58.299 -0.109 RESID 71 (Q): CB 28.665 28.665 29.148 -0.483 RESID 71 (Q): H 7.601 7.601 7.512 0.089 RESID 72 (R): N 116.530 116.530 117.995 -1.465 RESID 72 (R): HA 4.030 4.030 4.098 -0.068 RESID 72 (R): C 175.826 175.826 176.165 -0.339 RESID 72 (R): CA 57.222 57.222 57.283 -0.061 RESID 72 (R): CB 31.802 31.802 31.263 0.539 RESID 72 (R): H 7.301 7.301 8.069 -0.768 RESID 73 (H): N 116.755 116.755 117.618 -0.863 RESID 73 (H): HA 4.960 4.960 4.939 0.021 RESID 73 (H): CA 53.218 53.218 53.072 0.146 RESID 73 (H): CB 30.562 30.562 30.291 0.271 RESID 73 (H): H 8.331 8.331 7.732 0.599 RESID 74 (P): HA 4.499 4.499 4.461 0.038 RESID 74 (P): C 178.466 178.466 177.234 1.232 RESID 74 (P): CA 65.113 65.113 64.572 0.541 RESID 74 (P): CB 32.095 32.095 32.192 -0.097 RESID 75 (M): N 114.814 114.814 112.871 1.943 RESID 75 (M): HA 4.567 4.567 4.705 -0.138 RESID 75 (M): C 176.046 176.046 175.283 0.763 RESID 75 (M): CA 54.266 54.266 55.483 -1.216 RESID 75 (M): CB 31.288 31.288 33.096 -1.808 RESID 75 (M): H 8.623 8.623 7.720 0.903 RESID 76 (L): N 125.533 125.533 124.764 0.769 RESID 76 (L): HA 4.305 4.305 4.658 -0.353 RESID 76 (L): CA 53.112 53.112 52.130 0.982 RESID 76 (L): CB 43.685 43.685 43.131 0.554 RESID 76 (L): H 7.337 7.337 7.284 0.053 RESID 77 (P): HA 4.446 4.446 4.533 -0.087 RESID 77 (P): C 174.974 174.974 175.105 -0.131 RESID 77 (P): CA 62.827 62.827 62.379 0.448 RESID 77 (P): CB 31.722 31.722 32.516 -0.794 RESID 78 (V): N 123.779 123.779 119.702 4.077 RESID 78 (V): HA 5.024 5.024 4.760 0.264 RESID 78 (V): C 175.441 175.441 175.191 0.250 RESID 78 (V): CA 60.193 60.193 61.260 -1.067 RESID 78 (V): CB 34.294 34.294 36.706 -2.412 RESID 78 (V): H 8.317 8.317 8.185 0.132 RESID 79 (I): N 128.334 128.334 122.167 6.167 RESID 79 (I): HA 4.481 4.481 4.743 -0.262 RESID 79 (I): C 174.479 174.479 174.549 -0.070 RESID 79 (I): CA 59.522 59.522 60.076 -0.554 RESID 79 (I): CB 39.963 39.963 42.005 -2.042 RESID 79 (I): H 9.292 9.292 8.167 1.125 RESID 80 (I): N 127.023 127.023 124.151 2.872 RESID 80 (I): HA 4.859 4.859 4.309 0.550 RESID 80 (I): C 175.029 175.029 174.901 0.128 RESID 80 (I): CA 58.157 58.157 59.587 -1.430 RESID 80 (I): CB 37.944 37.944 39.347 -1.403 RESID 80 (I): H 7.938 7.938 8.718 -0.780 RESID 81 (M): N 127.255 127.255 125.310 1.945 RESID 81 (M): HA 5.521 5.521 5.572 -0.051 RESID 81 (M): C 174.534 174.534 175.513 -0.979 RESID 81 (M): CA 53.513 53.513 55.020 -1.507 RESID 81 (M): CB 35.483 35.483 35.597 -0.114 RESID 81 (M): H 8.801 8.801 8.192 0.609 RESID 82 (T): N 112.857 112.857 118.603 -5.746 RESID 82 (T): HA 4.914 4.914 4.499 0.415 RESID 82 (T): C 172.581 172.581 173.285 -0.704 RESID 82 (T): CA 59.561 59.561 63.413 -3.852 RESID 82 (T): CB 69.989 69.989 69.792 0.197 RESID 82 (T): H 7.623 7.623 8.266 -0.643 RESID 83 (A): N 129.541 129.541 126.113 3.428 RESID 83 (A): HA 4.708 4.708 4.011 0.697 RESID 83 (A): CA 52.538 52.538 53.829 -1.291 RESID 83 (A): CB 19.147 19.147 16.850 2.297 RESID 83 (A): H 9.149 9.149 8.331 0.818 RESID 84 (H): HA 4.272 4.272 4.559 -0.287 RESID 84 (H): CA 59.700 59.700 56.061 3.639 RESID 84 (H): CB 30.018 30.018 31.030 -1.012 RESID 85 (S): N 112.633 112.633 114.057 -1.424 RESID 85 (S): HA 4.198 4.198 4.449 -0.251 RESID 85 (S): C 174.506 174.506 173.215 1.291 RESID 85 (S): CA 59.823 59.823 59.192 0.631 RESID 85 (S): CB 62.693 62.693 64.092 -1.399 RESID 85 (S): H 8.224 8.224 7.183 1.041 RESID 86 (D): N 120.886 120.886 120.164 0.722 RESID 86 (D): HA 4.936 4.936 4.615 0.321 RESID 86 (D): C 175.881 175.881 176.508 -0.627 RESID 86 (D): CA 53.934 53.934 54.768 -0.834 RESID 86 (D): CB 42.003 42.003 41.686 0.317 RESID 86 (D): H 7.608 7.608 8.072 -0.464 RESID 87 (L): N 121.913 121.913 121.034 0.879 RESID 87 (L): HA 3.919 3.919 3.544 0.375 RESID 87 (L): C 177.586 177.586 178.026 -0.440 RESID 87 (L): CA 57.837 57.837 58.650 -0.813 RESID 87 (L): CB 42.315 42.315 41.452 0.863 RESID 87 (L): H 7.498 7.498 8.111 -0.613 RESID 88 (D): N 117.621 117.621 117.373 0.248 RESID 88 (D): HA 4.272 4.272 4.200 0.072 RESID 88 (D): C 178.246 178.246 177.386 0.860 RESID 88 (D): CA 56.810 56.810 57.333 -0.523 RESID 88 (D): CB 40.134 40.134 40.394 -0.260 RESID 88 (D): H 8.322 8.322 8.485 -0.163 RESID 89 (A): N 122.874 122.874 120.960 1.914 RESID 89 (A): HA 4.094 4.094 4.348 -0.254 RESID 89 (A): C 179.346 179.346 179.374 -0.028 RESID 89 (A): CA 54.153 54.153 54.419 -0.266 RESID 89 (A): CB 18.261 18.261 18.699 -0.438 RESID 89 (A): H 7.838 7.838 7.579 0.259 RESID 90 (A): N 121.673 121.673 122.075 -0.402 RESID 90 (A): HA 3.933 3.933 4.055 -0.122 RESID 90 (A): C 178.686 178.686 179.814 -1.128 RESID 90 (A): CA 54.663 54.663 54.962 -0.299 RESID 90 (A): CB 18.382 18.382 17.980 0.402 RESID 90 (A): H 7.896 7.896 8.296 -0.400 RESID 91 (V): N 117.749 117.749 117.679 0.070 RESID 91 (V): HA 3.612 3.612 4.001 -0.389 RESID 91 (V): C 178.411 178.411 177.367 1.044 RESID 91 (V): CA 65.181 65.181 66.595 -1.414 RESID 91 (V): CB 31.637 31.637 31.875 -0.238 RESID 91 (V): H 8.098 8.098 8.455 -0.357 RESID 92 (S): N 114.942 114.942 113.862 1.080 RESID 92 (S): HA 4.231 4.231 4.474 -0.243 RESID 92 (S): C 175.826 175.826 175.112 0.714 RESID 92 (S): CA 60.649 60.649 60.129 0.520 RESID 92 (S): CB 63.063 63.063 64.311 -1.248 RESID 92 (S): H 7.825 7.825 7.880 -0.055 RESID 93 (A): N 122.580 122.580 122.734 -0.154 RESID 93 (A): HA 4.057 4.057 4.133 -0.076 RESID 93 (A): C 178.906 178.906 179.445 -0.539 RESID 93 (A): CA 54.317 54.317 54.665 -0.348 RESID 93 (A): CB 18.297 18.297 18.775 -0.478 RESID 93 (A): H 7.861 7.861 8.380 -0.519 RESID 94 (Y): N 118.447 118.447 120.674 -2.227 RESID 94 (Y): HA 4.492 4.492 4.284 0.208 RESID 94 (Y): C 177.393 177.393 177.467 -0.074 RESID 94 (Y): CA 59.251 59.251 59.932 -0.681 RESID 94 (Y): CB 38.434 38.434 38.391 0.043 RESID 94 (Y): H 8.150 8.150 7.881 0.269 RESID 95 (Q): N 119.787 119.787 116.009 3.778 RESID 95 (Q): HA 4.043 4.043 4.053 -0.010 RESID 95 (Q): C 176.981 176.981 176.639 0.342 RESID 95 (Q): CA 57.466 57.466 56.951 0.515 RESID 95 (Q): CB 28.089 28.089 27.749 0.340 RESID 95 (Q): H 8.271 8.271 8.064 0.207 RESID 96 (Q): N 117.878 117.878 118.645 -0.767 RESID 96 (Q): HA 4.345 4.345 4.224 0.121 RESID 96 (Q): C 175.854 175.854 176.290 -0.436 RESID 96 (Q): CA 56.171 56.171 56.477 -0.306 RESID 96 (Q): CB 28.475 28.475 28.580 -0.105 RESID 96 (Q): H 7.944 7.944 7.648 0.296 RESID 97 (G): N 106.670 106.670 105.909 0.761 RESID 97 (G): C 174.231 174.231 173.189 1.042 RESID 97 (G): CA 45.486 45.486 44.880 0.606 RESID 97 (G): H 7.949 7.949 8.224 -0.275 RESID 98 (A): N 122.898 122.898 120.922 1.976 RESID 98 (A): HA 4.375 4.375 4.406 -0.031 RESID 98 (A): C 175.991 175.991 175.597 0.394 RESID 98 (A): CA 52.168 52.168 50.251 1.917 RESID 98 (A): CB 18.969 18.969 20.234 -1.265 RESID 98 (A): H 7.808 7.808 7.165 0.643 RESID 99 (F): N 123.484 123.484 118.589 4.895 RESID 99 (F): HA 4.350 4.350 4.516 -0.166 RESID 99 (F): CA 59.456 59.456 57.257 2.199 RESID 99 (F): CB 40.440 40.440 41.459 -1.019 RESID 99 (F): H 7.704 7.704 8.205 -0.501 RESID 100 (D): HA 4.504 4.504 3.878 0.626 RESID 100 (D): CA 52.482 52.482 53.968 -1.486 RESID 100 (D): CB 44.200 44.200 40.425 3.775 RESID 101 (Y): N 118.148 118.148 121.830 -3.682 RESID 101 (Y): HA 5.448 5.448 4.451 0.997 RESID 101 (Y): C 173.159 173.159 174.095 -0.936 RESID 101 (Y): CA 55.987 55.987 56.489 -0.502 RESID 101 (Y): CB 41.898 41.898 39.236 2.662 RESID 101 (Y): H 9.546 9.546 7.431 2.115 RESID 102 (L): N 124.100 124.100 120.042 4.058 RESID 102 (L): HA 4.720 4.720 5.075 -0.355 RESID 102 (L): CA 50.499 50.499 51.329 -0.830 RESID 102 (L): CB 45.061 45.061 45.477 -0.416 RESID 102 (L): H 8.901 8.901 8.609 0.292 RESID 103 (P): HA 4.893 4.893 4.685 0.208 RESID 103 (P): C 175.524 175.524 175.361 0.163 RESID 103 (P): CA 61.885 61.885 62.445 -0.560 RESID 103 (P): CB 31.807 31.807 32.194 -0.387 RESID 104 (K): N 118.848 118.848 121.454 -2.606 RESID 104 (K): HA 4.513 4.513 4.907 -0.394 RESID 104 (K): CA 53.218 53.218 53.745 -0.527 RESID 104 (K): CB 34.744 34.744 33.117 1.627 RESID 104 (K): H 8.279 8.279 8.067 0.212 RESID 105 (P): HA 4.299 4.299 4.473 -0.174 RESID 105 (P): C 175.001 175.001 175.362 -0.361 RESID 105 (P): CA 62.394 62.394 62.598 -0.204 RESID 105 (P): CB 34.095 34.095 32.137 1.958 RESID 106 (F): N 116.607 116.607 114.958 1.649 RESID 106 (F): HA 5.170 5.170 4.777 0.393 RESID 106 (F): C 175.221 175.221 174.254 0.967 RESID 106 (F): CA 53.435 53.435 55.959 -2.525 RESID 106 (F): CB 40.400 40.400 40.364 0.036 RESID 106 (F): H 7.457 7.457 7.517 -0.060 RESID 107 (D): N 122.214 122.214 122.420 -0.206 RESID 107 (D): HA 4.832 4.832 5.029 -0.197 RESID 107 (D): C 177.778 177.778 177.001 0.777 RESID 107 (D): CA 53.242 53.242 53.821 -0.579 RESID 107 (D): CB 42.597 42.597 41.341 1.256 RESID 107 (D): H 9.022 9.022 8.592 0.430 RESID 108 (I): N 127.706 127.706 125.037 2.669 RESID 108 (I): HA 3.965 3.965 3.739 0.226 RESID 108 (I): C 176.046 176.046 177.147 -1.101 RESID 108 (I): CA 62.989 62.989 64.703 -1.714 RESID 108 (I): CB 37.754 37.754 37.997 -0.243 RESID 108 (I): H 8.860 8.860 8.851 0.009 RESID 109 (D): N 120.058 120.058 118.910 1.148 RESID 109 (D): HA 4.388 4.388 4.326 0.062 RESID 109 (D): C 179.786 179.786 178.777 1.009 RESID 109 (D): CA 57.494 57.494 58.058 -0.564 RESID 109 (D): CB 40.054 40.054 40.145 -0.091 RESID 109 (D): H 8.079 8.079 8.685 -0.606 RESID 110 (E): N 121.559 121.559 119.627 1.932 RESID 110 (E): HA 4.068 4.068 4.243 -0.175 RESID 110 (E): C 179.043 179.043 178.355 0.688 RESID 110 (E): CA 58.826 58.826 58.542 0.284 RESID 110 (E): CB 29.343 29.343 29.875 -0.532 RESID 110 (E): H 8.012 8.012 8.151 -0.139 RESID 111 (A): N 122.267 122.267 123.194 -0.927 RESID 111 (A): HA 3.754 3.754 3.973 -0.219 RESID 111 (A): C 178.493 178.493 179.464 -0.971 RESID 111 (A): CA 55.172 55.172 55.196 -0.023 RESID 111 (A): CB 18.382 18.382 18.316 0.066 RESID 111 (A): H 7.897 7.897 7.821 0.076 RESID 112 (V): N 116.527 116.527 118.013 -1.486 RESID 112 (V): HA 3.167 3.167 3.525 -0.358 RESID 112 (V): C 177.201 177.201 177.690 -0.489 RESID 112 (V): CA 67.145 67.145 66.711 0.434 RESID 112 (V): CB 31.552 31.552 31.668 -0.116 RESID 112 (V): H 8.018 8.018 8.413 -0.395 RESID 113 (A): N 119.895 119.895 119.876 0.019 RESID 113 (A): HA 4.138 4.138 4.117 0.021 RESID 113 (A): CA 54.832 54.832 54.204 0.628 RESID 113 (A): CB 17.872 17.872 18.744 -0.872 RESID 113 (A): H 7.673 7.673 7.586 0.087 RESID 114 (L): N 120.650 120.650 120.530 0.120 RESID 114 (L): HA 4.083 4.083 4.201 -0.118 RESID 114 (L): C 178.466 178.466 178.415 0.051 RESID 114 (L): CA 58.020 58.020 57.509 0.511 RESID 114 (L): CB 41.833 41.833 42.057 -0.224 RESID 114 (L): H 7.840 7.840 7.209 0.631 RESID 115 (V): N 119.480 119.480 118.789 0.691 RESID 115 (V): HA 3.212 3.212 3.480 -0.268 RESID 115 (V): C 177.448 177.448 177.255 0.193 RESID 115 (V): CA 67.201 67.201 65.740 1.461 RESID 115 (V): CB 30.672 30.672 31.497 -0.825 RESID 115 (V): H 7.824 7.824 8.084 -0.260 RESID 116 (E): N 117.473 117.473 118.700 -1.227 RESID 116 (E): HA 3.789 3.789 3.919 -0.130 RESID 116 (E): C 179.566 179.566 178.591 0.975 RESID 116 (E): CA 59.930 59.930 59.560 0.370 RESID 116 (E): CB 29.096 29.096 29.340 -0.243 RESID 116 (E): H 8.465 8.465 7.703 0.762 RESID 117 (R): N 120.128 120.128 119.206 0.922 RESID 117 (R): HA 4.064 4.064 4.101 -0.037 RESID 117 (R): C 178.438 178.438 177.276 1.162 RESID 117 (R): CA 59.278 59.278 58.616 0.662 RESID 117 (R): CB 30.277 30.277 30.024 0.253 RESID 117 (R): H 8.012 8.012 7.401 0.611 RESID 118 (A): N 122.270 122.270 120.504 1.766 RESID 118 (A): HA 3.456 3.456 3.913 -0.457 RESID 118 (A): C 178.741 178.741 178.438 0.303 RESID 118 (A): CA 54.578 54.578 53.802 0.776 RESID 118 (A): CB 18.158 18.158 18.863 -0.704 RESID 118 (A): H 7.958 7.958 7.287 0.671 RESID 119 (I): N 115.269 115.269 117.661 -2.392 RESID 119 (I): HA 3.728 3.728 4.221 -0.493 RESID 119 (I): C 177.366 177.366 178.329 -0.963 RESID 119 (I): CA 63.669 63.669 64.047 -0.378 RESID 119 (I): CB 37.798 37.798 38.840 -1.042 RESID 119 (I): H 7.753 7.753 7.522 0.231 RESID 120 (S): N 115.135 115.135 115.283 -0.148 RESID 120 (S): HA 4.275 4.275 4.138 0.137 RESID 120 (S): C 175.084 175.084 175.416 -0.332 RESID 120 (S): CA 59.816 59.816 61.299 -1.483 RESID 120 (S): CB 63.380 63.380 62.931 0.449 RESID 120 (S): H 7.816 7.816 8.216 -0.400 RESID 121 (H): N 119.908 119.908 119.202 0.706 RESID 121 (H): HA 4.422 4.422 4.153 0.269 RESID 121 (H): C 175.029 175.029 175.628 -0.599 RESID 121 (H): CA 57.236 57.236 58.569 -1.333 RESID 121 (H): CB 29.428 29.428 29.721 -0.294 RESID 121 (H): H 7.910 7.910 7.716 0.194 RESID 122 (Y): N 118.880 118.880 117.675 1.205 RESID 122 (Y): HA 4.426 4.426 4.467 -0.041 RESID 122 (Y): C 175.276 175.276 177.846 -2.570 RESID 122 (Y): CA 58.449 58.449 59.392 -0.943 RESID 122 (Y): CB 38.604 38.604 38.743 -0.139 RESID 122 (Y): H 7.766 7.766 7.689 0.077 RESID 123 (Q): N 121.479 121.479 118.937 2.542 RESID 123 (Q): HA 4.270 4.270 4.167 0.103 RESID 123 (Q): C 174.534 174.534 176.096 -1.562 RESID 123 (Q): CA 55.512 55.512 57.407 -1.895 RESID 123 (Q): CB 29.768 29.768 29.472 0.296 RESID 123 (Q): H 7.878 7.878 8.167 -0.289 N HA C CA CB H RESID 3 (R): 1.472 0.210 -0.290 -0.843 1.083 0.827 RESID 4 (G): -0.778 ----- -2.152 0.975 ----- 0.262 RESID 5 (I): -2.256 0.658 0.125 -1.175 0.145 1.343 RESID 6 (V): 3.325 -0.162 -1.572 -1.069 0.890 0.919 RESID 7 (W): -1.514 1.364 -0.124 -1.961 2.757 -0.036 RESID 8 (V): -1.073 0.383 -1.100 -0.329 1.761 0.009 RESID 9 (V): 4.126 0.547 -0.263 -0.891 -1.339 1.279 RESID 10 (D): -1.038 -0.236 0.420 -0.949 2.030 -0.516 RESID 11 (D): 10.293 -0.142 1.223 1.197 0.143 0.750 RESID 12 (D): 0.431 -0.290 -0.252 -0.317 -1.676 1.601 RESID 13 (S): 4.904 -0.529 0.259 -0.698 -0.497 0.045 RESID 14 (S): 1.155 -0.024 -0.434 0.499 0.182 -0.162 RESID 15 (I): 2.600 -0.019 0.094 -1.630 -1.319 -0.945 RESID 16 (R): -2.455 -0.513 -0.868 2.751 0.727 0.192 RESID 17 (W): -6.313 0.137 ----- -1.251 -0.479 -0.719 RESID 18 (V): 0.729 0.842 1.477 0.199 1.068 0.356 RESID 19 (L): 0.870 -0.116 -1.200 0.779 0.124 0.746 RESID 20 (E): -0.034 -0.165 -0.438 1.337 -0.711 0.328 RESID 21 (R): -1.215 -0.257 1.705 0.244 0.499 -0.789 RESID 22 (A): -0.682 0.090 1.016 -0.177 1.076 0.602 RESID 23 (L): 1.387 -0.063 0.137 1.311 -2.051 1.279 RESID 24 (A): 0.048 0.631 3.922 0.120 -0.576 0.730 RESID 25 (G): 2.489 ----- -0.222 1.139 ----- 0.001 RESID 26 (A): -1.830 -0.078 -0.651 -1.165 -1.360 -0.347 RESID 27 (G): 0.497 ----- 1.459 -0.017 ----- -0.110 RESID 28 (L): 1.403 -0.182 -0.101 0.315 -1.835 0.234 RESID 29 (T): 2.426 -0.048 -0.648 -1.139 -0.103 -0.065 RESID 30 (C): 6.315 0.325 -0.252 -1.137 -1.565 0.143 RESID 31 (T): 1.879 -0.066 -0.476 0.285 0.245 0.186 RESID 32 (T): -2.026 0.135 -1.191 -1.075 0.929 -0.012 RESID 33 (F): -9.527 0.059 -2.052 -1.714 3.408 0.415 RESID 34 (E): 6.495 0.067 0.952 0.085 1.450 0.436 RESID 35 (N): -8.221 -0.237 -1.673 -0.113 0.351 -0.568 RESID 36 (G): -2.928 ----- -0.960 0.050 ----- -0.074 RESID 37 (N): 1.870 -0.145 1.475 0.854 -0.625 -0.363 RESID 38 (E): 1.575 -0.169 1.906 1.486 1.141 0.470 RESID 39 (V): -0.188 -0.388 -0.923 1.534 -0.660 -0.817 RESID 40 (L): -1.596 -0.066 1.387 -0.329 -0.260 -0.306 RESID 41 (A): 0.069 0.077 1.143 -0.051 -0.018 -0.121 RESID 42 (A): 1.120 0.111 -0.119 0.674 1.368 0.499 RESID 43 (L): 0.090 1.165 -1.216 -2.042 1.201 0.439 RESID 44 (A): 0.577 0.104 -0.273 0.023 0.041 -0.631 RESID 45 (S): -4.640 0.288 -0.916 -1.095 1.329 -0.445 RESID 46 (K): 4.498 0.100 -2.361 -0.671 3.189 0.439 RESID 47 (T): -7.670 0.182 ----- -3.911 2.218 -0.357 RESID 48 (P): ----- 0.043 -2.432 -1.042 -1.546 ----- RESID 49 (D): -3.608 -0.210 0.182 1.594 -1.320 0.481 RESID 50 (V): -4.158 -0.220 -1.413 -1.395 0.140 0.032 RESID 51 (L): 1.280 -0.018 -2.021 -0.234 0.391 0.121 RESID 52 (L): 6.436 0.569 -0.071 -0.383 1.105 0.789 RESID 53 (S): -3.124 0.375 0.657 -2.130 1.484 0.739 RESID 54 (D): 4.107 0.453 0.961 0.738 -0.578 -0.245 RESID 55 (I): 2.349 0.443 0.614 -0.623 2.864 1.325 RESID 56 (R): -0.301 -0.060 0.709 -0.325 -0.946 0.010 RESID 57 (M): 3.326 -0.184 ----- 1.159 0.715 -0.047 RESID 58 (P): ----- -0.055 0.374 -1.657 0.015 ----- RESID 59 (G): 2.905 ----- -0.455 0.556 ----- 0.700 RESID 60 (M): -0.951 0.144 -1.223 -1.062 1.599 -0.020 RESID 61 (D): -0.939 -0.031 -0.621 0.014 0.856 -0.349 RESID 62 (G): 2.600 ----- -0.516 0.406 ----- 0.399 RESID 63 (L): -2.885 0.157 -0.518 -1.019 0.017 0.129 RESID 64 (A): 0.952 0.031 1.483 -0.362 -0.167 -0.383 RESID 65 (L): 4.804 -0.247 -0.683 1.031 -0.838 0.637 RESID 66 (L): -2.086 -0.053 -0.345 -0.462 -0.468 -0.666 RESID 67 (K): 0.689 -0.019 0.066 0.546 0.217 -0.362 RESID 68 (Q): 0.582 -0.204 1.097 0.790 0.122 0.393 RESID 69 (I): -2.093 -0.410 -0.916 0.609 -0.318 0.154 RESID 70 (K): -1.048 -0.204 -0.365 -2.127 -1.152 0.374 RESID 71 (Q): -1.758 -0.152 -0.483 -0.109 -0.483 0.089 RESID 72 (R): -1.465 -0.068 -0.339 -0.061 0.539 -0.768 RESID 73 (H): -0.863 0.021 ----- 0.146 0.271 0.599 RESID 74 (P): ----- 0.038 1.232 0.541 -0.097 ----- RESID 75 (M): 1.943 -0.138 0.763 -1.216 -1.808 0.903 RESID 76 (L): 0.769 -0.353 ----- 0.982 0.554 0.053 RESID 77 (P): ----- -0.087 -0.131 0.448 -0.794 ----- RESID 78 (V): 4.077 0.264 0.250 -1.067 -2.412 0.132 RESID 79 (I): 6.167 -0.262 -0.070 -0.554 -2.042 1.125 RESID 80 (I): 2.872 0.550 0.128 -1.430 -1.403 -0.780 RESID 81 (M): 1.945 -0.051 -0.979 -1.507 -0.114 0.609 RESID 82 (T): -5.746 0.415 -0.704 -3.852 0.197 -0.643 RESID 83 (A): 3.428 0.697 ----- -1.291 2.297 0.818 RESID 84 (H): ----- -0.287 ----- 3.639 -1.012 ----- RESID 85 (S): -1.424 -0.251 1.291 0.631 -1.399 1.041 RESID 86 (D): 0.722 0.321 -0.627 -0.834 0.317 -0.464 RESID 87 (L): 0.879 0.375 -0.440 -0.813 0.863 -0.613 RESID 88 (D): 0.248 0.072 0.860 -0.523 -0.260 -0.163 RESID 89 (A): 1.914 -0.254 -0.028 -0.266 -0.438 0.259 RESID 90 (A): -0.402 -0.122 -1.128 -0.299 0.402 -0.400 RESID 91 (V): 0.070 -0.389 1.044 -1.414 -0.238 -0.357 RESID 92 (S): 1.080 -0.243 0.714 0.520 -1.248 -0.055 RESID 93 (A): -0.154 -0.076 -0.539 -0.348 -0.478 -0.519 RESID 94 (Y): -2.227 0.208 -0.074 -0.681 0.043 0.269 RESID 95 (Q): 3.778 -0.010 0.342 0.515 0.340 0.207 RESID 96 (Q): -0.767 0.121 -0.436 -0.306 -0.105 0.296 RESID 97 (G): 0.761 ----- 1.042 0.606 ----- -0.275 RESID 98 (A): 1.976 -0.031 0.394 1.917 -1.265 0.643 RESID 99 (F): 4.895 -0.166 ----- 2.199 -1.019 -0.501 RESID 100 (D): ----- 0.626 ----- -1.486 3.775 ----- RESID 101 (Y): -3.682 0.997 -0.936 -0.502 2.662 2.115 RESID 102 (L): 4.058 -0.355 ----- -0.830 -0.416 0.292 RESID 103 (P): ----- 0.208 0.163 -0.560 -0.387 ----- RESID 104 (K): -2.606 -0.394 ----- -0.527 1.627 0.212 RESID 105 (P): ----- -0.174 -0.361 -0.204 1.958 ----- RESID 106 (F): 1.649 0.393 0.967 -2.525 0.036 -0.060 RESID 107 (D): -0.206 -0.197 0.777 -0.579 1.256 0.430 RESID 108 (I): 2.669 0.226 -1.101 -1.714 -0.243 0.009 RESID 109 (D): 1.148 0.062 1.009 -0.564 -0.091 -0.606 RESID 110 (E): 1.932 -0.175 0.688 0.284 -0.532 -0.139 RESID 111 (A): -0.927 -0.219 -0.971 -0.023 0.066 0.076 RESID 112 (V): -1.486 -0.358 -0.489 0.434 -0.116 -0.395 RESID 113 (A): 0.019 0.021 ----- 0.628 -0.872 0.087 RESID 114 (L): 0.120 -0.118 0.051 0.511 -0.224 0.631 RESID 115 (V): 0.691 -0.268 0.193 1.461 -0.825 -0.260 RESID 116 (E): -1.227 -0.130 0.975 0.370 -0.243 0.762 RESID 117 (R): 0.922 -0.037 1.162 0.662 0.253 0.611 RESID 118 (A): 1.766 -0.457 0.303 0.776 -0.704 0.671 RESID 119 (I): -2.392 -0.493 -0.963 -0.378 -1.042 0.231 RESID 120 (S): -0.148 0.137 -0.332 -1.483 0.449 -0.400 RESID 121 (H): 0.706 0.269 -0.599 -1.333 -0.294 0.194 RESID 122 (Y): 1.205 -0.041 -2.570 -0.943 -0.139 0.077 RESID 123 (Q): 2.542 0.103 -1.562 -1.895 0.296 -0.289 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 113 Average Difference: -0.398 +/- 3.028 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 129 Average Difference: -0.036 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 109 Average Difference: 0.101 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 122 Average Difference: 0.245 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 115 Average Difference: -0.128 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 113 Average Difference: -0.151 +/- 0.568 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.433 4.433 4.593 -0.160 RESID 2 (Q): CA 55.564 55.564 55.434 0.130 RESID 2 (Q): CB 29.600 29.600 27.206 2.394 RESID 3 (R): N 121.252 121.252 119.893 1.359 RESID 3 (R): HA 4.365 4.365 4.196 0.169 RESID 3 (R): C 175.634 175.634 175.849 -0.215 RESID 3 (R): CA 55.991 55.991 56.541 -0.549 RESID 3 (R): CB 31.297 31.297 30.333 0.964 RESID 3 (R): H 8.429 8.429 7.543 0.886 RESID 4 (G): N 107.663 107.663 108.733 -1.070 RESID 4 (G): C 171.041 171.041 173.024 -1.983 RESID 4 (G): CA 45.316 45.316 44.419 0.897 RESID 4 (G): H 7.963 7.963 7.697 0.266 RESID 5 (I): N 122.603 122.603 124.621 -2.018 RESID 5 (I): HA 4.699 4.699 4.044 0.655 RESID 5 (I): C 175.359 175.359 175.076 0.283 RESID 5 (I): CA 60.610 60.610 61.593 -0.983 RESID 5 (I): CB 39.576 39.576 39.512 0.064 RESID 5 (I): H 9.610 9.610 8.136 1.474 RESID 6 (V): N 127.905 127.905 125.095 2.810 RESID 6 (V): HA 4.812 4.812 4.919 -0.107 RESID 6 (V): C 174.204 174.204 175.420 -1.216 RESID 6 (V): CA 59.559 59.559 60.618 -1.059 RESID 6 (V): CB 34.526 34.526 33.489 1.037 RESID 6 (V): H 9.090 9.090 8.214 0.876 RESID 7 (W): N 127.467 127.467 128.519 -1.052 RESID 7 (W): HA 6.454 6.454 5.223 1.231 RESID 7 (W): C 175.056 175.056 175.305 -0.249 RESID 7 (W): CA 52.878 52.878 54.610 -1.732 RESID 7 (W): CB 33.134 33.134 31.189 1.945 RESID 7 (W): H 8.497 8.497 8.125 0.372 RESID 8 (V): N 122.068 122.068 120.734 1.334 RESID 8 (V): HA 5.086 5.086 4.509 0.577 RESID 8 (V): C 173.874 173.874 174.283 -0.409 RESID 8 (V): CA 60.486 60.486 60.979 -0.493 RESID 8 (V): CB 35.715 35.715 34.905 0.810 RESID 8 (V): H 8.583 8.583 9.299 -0.716 RESID 9 (V): N 127.733 127.733 124.536 3.197 RESID 9 (V): HA 4.961 4.961 4.715 0.246 RESID 9 (V): C 173.131 173.131 173.491 -0.360 RESID 9 (V): CA 59.675 59.675 60.990 -1.315 RESID 9 (V): CB 32.911 32.911 35.956 -3.045 RESID 9 (V): H 9.107 9.107 8.173 0.934 RESID 10 (D): N 124.306 124.306 125.765 -1.459 RESID 10 (D): HA 4.569 4.569 4.832 -0.263 RESID 10 (D): C 175.029 175.029 174.581 0.448 RESID 10 (D): CA 54.747 54.747 54.142 0.605 RESID 10 (D): CB 44.109 44.109 44.037 0.072 RESID 10 (D): H 7.775 7.775 8.016 -0.241 RESID 11 (D): N 126.714 126.714 119.964 6.750 RESID 11 (D): HA 4.535 4.535 4.692 -0.157 RESID 11 (D): C 175.689 175.689 175.731 -0.042 RESID 11 (D): CA 55.718 55.718 55.093 0.625 RESID 11 (D): CB 42.074 42.074 41.721 0.353 RESID 11 (D): H 9.033 9.033 8.748 0.285 RESID 12 (D): N 121.877 121.877 118.973 2.904 RESID 12 (D): HA 4.646 4.646 4.880 -0.234 RESID 12 (D): C 177.036 177.036 176.241 0.795 RESID 12 (D): CA 53.303 53.303 53.903 -0.600 RESID 12 (D): CB 41.164 41.164 43.186 -2.022 RESID 12 (D): H 9.570 9.570 7.949 1.621 RESID 13 (S): N 123.799 123.799 119.448 4.351 RESID 13 (S): HA 3.761 3.761 4.242 -0.481 RESID 13 (S): C 176.156 176.156 176.110 0.046 RESID 13 (S): CA 61.186 61.186 61.814 -0.628 RESID 13 (S): CB 62.749 62.749 63.243 -0.494 RESID 13 (S): H 8.850 8.850 8.821 0.029 RESID 14 (S): N 119.123 119.123 117.798 1.325 RESID 14 (S): HA 4.361 4.361 4.298 0.063 RESID 14 (S): C 176.404 176.404 176.640 -0.236 RESID 14 (S): CA 61.730 61.730 61.126 0.604 RESID 14 (S): CB 62.548 62.548 62.633 -0.085 RESID 14 (S): H 8.531 8.531 8.597 -0.066 RESID 15 (I): N 123.637 123.637 122.298 1.339 RESID 15 (I): HA 3.945 3.945 3.974 -0.029 RESID 15 (I): C 177.861 177.861 177.581 0.280 RESID 15 (I): CA 61.200 61.200 63.348 -2.148 RESID 15 (I): CB 35.886 35.886 37.027 -1.141 RESID 15 (I): H 7.206 7.206 8.145 -0.939 RESID 16 (R): N 116.694 116.694 119.049 -2.355 RESID 16 (R): HA 3.723 3.723 4.232 -0.509 RESID 16 (R): C 177.448 177.448 178.172 -0.724 RESID 16 (R): CA 61.573 61.573 58.825 2.748 RESID 16 (R): CB 30.447 30.447 29.868 0.579 RESID 16 (R): H 7.562 7.562 7.725 -0.163 RESID 17 (W): N 116.848 116.848 123.307 -6.459 RESID 17 (W): HA 4.471 4.471 4.397 0.074 RESID 17 (W): CA 60.440 60.440 61.087 -0.647 RESID 17 (W): CB 29.292 29.292 29.677 -0.385 RESID 17 (W): H 8.005 8.005 8.576 -0.571 RESID 18 (V): N 116.964 116.964 116.050 0.914 RESID 18 (V): HA 3.675 3.675 3.030 0.645 RESID 18 (V): C 179.181 179.181 177.863 1.318 RESID 18 (V): CA 65.708 65.708 65.409 0.299 RESID 18 (V): CB 31.637 31.637 30.665 0.972 RESID 18 (V): H 8.110 8.110 7.752 0.358 RESID 19 (L): N 120.186 120.186 117.966 2.220 RESID 19 (L): HA 4.075 4.075 4.222 -0.147 RESID 19 (L): C 177.778 177.778 178.688 -0.910 RESID 19 (L): CA 57.822 57.822 56.490 1.332 RESID 19 (L): CB 41.781 41.781 41.528 0.253 RESID 19 (L): H 8.073 8.073 7.471 0.602 RESID 20 (E): N 120.193 120.193 120.516 -0.323 RESID 20 (E): HA 3.941 3.941 4.134 -0.193 RESID 20 (E): C 178.603 178.603 178.838 -0.235 RESID 20 (E): CA 60.610 60.610 58.929 1.681 RESID 20 (E): CB 29.088 29.088 29.809 -0.721 RESID 20 (E): H 8.387 8.387 8.006 0.381 RESID 21 (R): N 116.076 116.076 117.828 -1.752 RESID 21 (R): HA 3.893 3.893 3.979 -0.086 RESID 21 (R): C 179.676 179.676 178.331 1.345 RESID 21 (R): CA 58.449 58.449 57.148 1.301 RESID 21 (R): CB 29.853 29.853 28.567 1.286 RESID 21 (R): H 7.602 7.602 7.974 -0.372 RESID 22 (A): N 122.405 122.405 121.610 0.795 RESID 22 (A): HA 4.097 4.097 4.084 0.013 RESID 22 (A): C 180.501 180.501 178.915 1.586 RESID 22 (A): CA 54.578 54.578 54.788 -0.209 RESID 22 (A): CB 19.232 19.232 18.098 1.134 RESID 22 (A): H 7.992 7.992 7.540 0.452 RESID 23 (L): N 118.026 118.026 117.620 0.406 RESID 23 (L): HA 4.001 4.001 4.294 -0.293 RESID 23 (L): C 178.878 178.878 179.031 -0.153 RESID 23 (L): CA 57.721 57.721 55.892 1.829 RESID 23 (L): CB 39.655 39.655 41.885 -2.230 RESID 23 (L): H 8.825 8.825 8.005 0.820 RESID 24 (A): N 122.159 122.159 122.477 -0.318 RESID 24 (A): HA 4.633 4.633 4.024 0.609 RESID 24 (A): C 183.141 183.141 178.898 4.243 RESID 24 (A): CA 54.747 54.747 54.504 0.243 RESID 24 (A): CB 17.702 17.702 18.455 -0.753 RESID 24 (A): H 8.125 8.125 7.887 0.238 RESID 25 (G): N 106.891 106.891 105.337 1.554 RESID 25 (G): C 174.286 174.286 174.124 0.162 RESID 25 (G): CA 46.421 46.421 44.955 1.466 RESID 25 (G): H 7.870 7.870 7.812 0.058 RESID 26 (A): N 121.819 121.819 122.665 -0.846 RESID 26 (A): HA 4.499 4.499 4.702 -0.203 RESID 26 (A): C 176.953 176.953 177.223 -0.270 RESID 26 (A): CA 51.519 51.519 51.051 0.468 RESID 26 (A): CB 18.722 18.722 20.558 -1.836 RESID 26 (A): H 7.285 7.285 7.122 0.163 RESID 27 (G): N 106.197 106.197 106.912 -0.715 RESID 27 (G): C 173.956 173.956 173.322 0.634 RESID 27 (G): CA 45.316 45.316 44.525 0.791 RESID 27 (G): H 7.824 7.824 8.538 -0.714 RESID 28 (L): N 120.291 120.291 117.490 2.801 RESID 28 (L): HA 4.575 4.575 4.770 -0.195 RESID 28 (L): C 175.881 175.881 176.112 -0.231 RESID 28 (L): CA 53.643 53.643 53.365 0.278 RESID 28 (L): CB 42.485 42.485 44.703 -2.217 RESID 28 (L): H 7.678 7.678 7.212 0.466 RESID 29 (T): N 118.040 118.040 116.374 1.666 RESID 29 (T): HA 4.335 4.335 4.335 0.000 RESID 29 (T): C 173.186 173.186 173.572 -0.386 RESID 29 (T): CA 62.479 62.479 63.271 -0.792 RESID 29 (T): CB 69.465 69.465 70.027 -0.562 RESID 29 (T): H 8.527 8.527 8.335 0.192 RESID 30 (C): N 128.387 128.387 125.265 3.122 RESID 30 (C): HA 5.943 5.943 5.599 0.344 RESID 30 (C): C 173.846 173.846 174.341 -0.495 RESID 30 (C): CA 56.362 56.362 57.189 -0.827 RESID 30 (C): CB 29.480 29.480 29.654 -0.174 RESID 30 (C): H 8.968 8.968 8.538 0.430 RESID 31 (T): N 126.481 126.481 125.364 1.117 RESID 31 (T): HA 4.433 4.433 4.363 0.070 RESID 31 (T): C 172.609 172.609 173.301 -0.692 RESID 31 (T): CA 61.951 61.951 61.419 0.532 RESID 31 (T): CB 70.567 70.567 69.981 0.586 RESID 31 (T): H 8.614 8.614 8.508 0.106 RESID 32 (T): N 116.418 116.418 119.220 -2.802 RESID 32 (T): HA 5.330 5.330 5.150 0.180 RESID 32 (T): C 172.306 172.306 173.420 -1.114 RESID 32 (T): CA 59.173 59.173 60.412 -1.239 RESID 32 (T): CB 70.917 70.917 69.694 1.223 RESID 32 (T): H 8.299 8.299 8.317 -0.018 RESID 33 (F): N 118.067 118.067 124.161 -6.094 RESID 33 (F): HA 4.643 4.643 4.698 -0.055 RESID 33 (F): C 174.341 174.341 175.940 -1.599 RESID 33 (F): CA 56.532 56.532 56.736 -0.203 RESID 33 (F): CB 43.309 43.309 42.512 0.797 RESID 33 (F): H 8.890 8.890 8.666 0.224 RESID 34 (E): N 118.499 118.499 116.725 1.774 RESID 34 (E): HA 4.354 4.354 4.717 -0.363 RESID 34 (E): C 175.414 175.414 175.279 0.135 RESID 34 (E): CA 56.692 56.692 55.901 0.791 RESID 34 (E): CB 31.467 31.467 31.598 -0.131 RESID 34 (E): H 9.023 9.023 9.144 -0.121 RESID 35 (N): N 109.907 109.907 117.739 -7.832 RESID 35 (N): HA 4.781 4.781 4.884 -0.103 RESID 35 (N): C 175.139 175.139 176.287 -1.148 RESID 35 (N): CA 52.146 52.146 53.067 -0.921 RESID 35 (N): CB 41.323 41.323 39.864 1.459 RESID 35 (N): H 7.401 7.401 7.493 -0.092 RESID 36 (G): N 106.739 106.739 113.852 -7.113 RESID 36 (G): C 174.616 174.616 175.053 -0.437 RESID 36 (G): CA 47.016 47.016 47.269 -0.253 RESID 36 (G): H 8.877 8.877 8.839 0.038 RESID 37 (N): N 120.462 120.462 118.922 1.540 RESID 37 (N): HA 4.362 4.362 4.443 -0.081 RESID 37 (N): C 178.686 178.686 177.184 1.502 RESID 37 (N): CA 56.532 56.532 55.528 1.004 RESID 37 (N): CB 37.584 37.584 38.542 -0.958 RESID 37 (N): H 8.366 8.366 8.339 0.027 RESID 38 (E): N 119.360 119.360 117.938 1.422 RESID 38 (E): HA 4.070 4.070 4.251 -0.181 RESID 38 (E): C 179.263 179.263 177.611 1.652 RESID 38 (E): CA 58.632 58.632 57.800 0.832 RESID 38 (E): CB 30.532 30.532 30.045 0.487 RESID 38 (E): H 7.990 7.990 7.972 0.018 RESID 39 (V): N 119.259 119.259 119.404 -0.145 RESID 39 (V): HA 2.768 2.768 3.080 -0.312 RESID 39 (V): C 176.431 176.431 177.228 -0.797 RESID 39 (V): CA 64.943 64.943 65.401 -0.458 RESID 39 (V): CB 31.075 31.075 31.864 -0.789 RESID 39 (V): H 6.883 6.883 7.609 -0.726 RESID 40 (L): N 119.627 119.627 121.382 -1.755 RESID 40 (L): HA 3.927 3.927 3.979 -0.052 RESID 40 (L): C 179.538 179.538 178.052 1.486 RESID 40 (L): CA 57.940 57.940 58.147 -0.207 RESID 40 (L): CB 41.068 41.068 41.446 -0.378 RESID 40 (L): H 7.692 7.692 7.985 -0.293 RESID 41 (A): N 120.051 120.051 120.354 -0.303 RESID 41 (A): HA 4.140 4.140 4.121 0.019 RESID 41 (A): C 180.528 180.528 179.684 0.844 RESID 41 (A): CA 54.650 54.650 54.681 -0.030 RESID 41 (A): CB 17.866 17.866 17.872 -0.006 RESID 41 (A): H 7.553 7.553 7.912 -0.359 RESID 42 (A): N 122.731 122.731 122.356 0.375 RESID 42 (A): HA 4.199 4.199 4.167 0.032 RESID 42 (A): C 180.198 180.198 180.218 -0.020 RESID 42 (A): CA 55.032 55.032 54.624 0.408 RESID 42 (A): CB 19.399 19.399 17.974 1.425 RESID 42 (A): H 7.604 7.604 7.237 0.367 RESID 43 (L): N 119.131 119.131 118.419 0.712 RESID 43 (L): HA 5.206 5.206 4.008 1.198 RESID 43 (L): C 177.421 177.421 178.935 -1.514 RESID 43 (L): CA 55.545 55.545 57.494 -1.949 RESID 43 (L): CB 42.604 42.604 41.055 1.549 RESID 43 (L): H 8.288 8.288 8.083 0.205 RESID 44 (A): N 119.065 119.065 118.222 0.843 RESID 44 (A): HA 4.229 4.229 4.201 0.028 RESID 44 (A): C 178.686 178.686 178.311 0.375 RESID 44 (A): CA 54.238 54.238 53.653 0.585 RESID 44 (A): CB 18.516 18.516 18.487 0.029 RESID 44 (A): H 7.302 7.302 7.754 -0.452 RESID 45 (S): N 108.656 108.656 114.625 -5.969 RESID 45 (S): HA 4.742 4.742 4.406 0.336 RESID 45 (S): C 173.296 173.296 176.027 -2.731 RESID 45 (S): CA 58.656 58.656 61.063 -2.407 RESID 45 (S): CB 65.407 65.407 63.883 1.524 RESID 45 (S): H 7.728 7.728 7.974 -0.246 RESID 46 (K): N 123.016 123.016 116.561 6.455 RESID 46 (K): HA 4.586 4.586 4.657 -0.071 RESID 46 (K): C 172.719 172.719 175.641 -2.922 RESID 46 (K): CA 55.512 55.512 56.303 -0.791 RESID 46 (K): CB 36.225 36.225 34.499 1.726 RESID 46 (K): H 8.101 8.101 7.977 0.124 RESID 47 (T): N 111.780 111.780 113.520 -1.740 RESID 47 (T): HA 4.282 4.282 3.943 0.339 RESID 47 (T): CA 57.806 57.806 62.143 -4.337 RESID 47 (T): CB 70.594 70.594 67.600 2.994 RESID 47 (T): H 7.677 7.677 7.830 -0.153 RESID 48 (P): HA 3.905 3.905 3.985 -0.080 RESID 48 (P): C 172.966 172.966 175.520 -2.554 RESID 48 (P): CA 60.865 60.865 62.010 -1.145 RESID 48 (P): CB 30.277 30.277 31.787 -1.510 RESID 49 (D): N 115.035 115.035 117.216 -2.181 RESID 49 (D): HA 4.444 4.444 4.618 -0.174 RESID 49 (D): C 175.634 175.634 175.257 0.377 RESID 49 (D): CA 56.447 56.447 55.036 1.411 RESID 49 (D): CB 42.512 42.512 43.886 -1.374 RESID 49 (D): H 8.502 8.502 8.131 0.371 RESID 50 (V): N 112.082 112.082 116.738 -4.656 RESID 50 (V): HA 4.280 4.280 4.405 -0.125 RESID 50 (V): C 171.454 171.454 173.118 -1.664 RESID 50 (V): CA 60.562 60.562 61.603 -1.041 RESID 50 (V): CB 34.636 34.636 33.306 1.330 RESID 50 (V): H 7.173 7.173 7.203 -0.030 RESID 51 (L): N 128.247 128.247 127.639 0.608 RESID 51 (L): HA 5.319 5.319 5.189 0.130 RESID 51 (L): C 173.104 173.104 175.377 -2.273 RESID 51 (L): CA 53.218 53.218 53.731 -0.513 RESID 51 (L): CB 46.506 46.506 44.992 1.514 RESID 51 (L): H 8.059 8.059 8.465 -0.406 RESID 52 (L): N 128.407 128.407 121.124 7.283 RESID 52 (L): HA 5.501 5.501 5.111 0.390 RESID 52 (L): C 175.414 175.414 175.604 -0.190 RESID 52 (L): CA 54.323 54.323 54.392 -0.069 RESID 52 (L): CB 44.521 44.521 43.548 0.973 RESID 52 (L): H 9.242 9.242 8.366 0.876 RESID 53 (S): N 114.946 114.946 117.857 -2.911 RESID 53 (S): HA 5.595 5.595 4.876 0.719 RESID 53 (S): C 174.644 174.644 174.125 0.519 RESID 53 (S): CA 55.954 55.954 58.119 -2.165 RESID 53 (S): CB 66.473 66.473 65.330 1.143 RESID 53 (S): H 8.695 8.695 7.868 0.827 RESID 54 (D): N 128.341 128.341 122.950 5.391 RESID 54 (D): HA 5.325 5.325 4.970 0.355 RESID 54 (D): C 176.816 176.816 175.862 0.954 RESID 54 (D): CA 54.493 54.493 52.942 1.551 RESID 54 (D): CB 42.328 42.328 42.465 -0.137 RESID 54 (D): H 7.886 7.886 7.994 -0.108 RESID 55 (I): N 121.229 121.229 117.427 3.802 RESID 55 (I): HA 4.185 4.185 3.687 0.498 RESID 55 (I): C 175.084 175.084 174.098 0.986 RESID 55 (I): CA 61.542 61.542 62.395 -0.853 RESID 55 (I): CB 39.029 39.029 36.147 2.882 RESID 55 (I): H 8.722 8.722 8.363 0.359 RESID 56 (R): N 124.188 124.188 122.201 1.987 RESID 56 (R): HA 4.505 4.505 4.545 -0.040 RESID 56 (R): C 175.661 175.661 174.832 0.829 RESID 56 (R): CA 55.441 55.441 56.069 -0.627 RESID 56 (R): CB 30.362 30.362 31.920 -1.558 RESID 56 (R): H 8.499 8.499 8.544 -0.045 RESID 57 (M): N 122.581 122.581 117.131 5.450 RESID 57 (M): HA 4.821 4.821 5.075 -0.254 RESID 57 (M): CA 53.132 53.132 52.355 0.777 RESID 57 (M): CB 33.445 33.445 33.806 -0.361 RESID 57 (M): H 7.956 7.956 7.876 0.080 RESID 58 (P): HA 4.393 4.393 4.400 -0.007 RESID 58 (P): C 177.806 177.806 178.122 -0.316 RESID 58 (P): CA 63.499 63.499 64.302 -0.803 RESID 58 (P): CB 31.807 31.807 31.935 -0.128 RESID 59 (G): N 111.082 111.082 107.807 3.275 RESID 59 (G): C 173.626 173.626 174.272 -0.646 RESID 59 (G): CA 45.590 45.590 44.754 0.836 RESID 59 (G): H 8.653 8.653 8.451 0.202 RESID 60 (M): N 120.052 120.052 120.319 -0.267 RESID 60 (M): HA 4.525 4.525 4.315 0.210 RESID 60 (M): C 173.956 173.956 176.522 -2.566 RESID 60 (M): CA 55.047 55.047 54.952 0.095 RESID 60 (M): CB 34.506 34.506 33.624 0.882 RESID 60 (M): H 7.968 7.968 8.163 -0.195 RESID 61 (D): N 121.306 121.306 122.888 -1.582 RESID 61 (D): HA 4.704 4.704 4.468 0.236 RESID 61 (D): C 176.761 176.761 177.345 -0.584 RESID 61 (D): CA 53.729 53.729 55.944 -2.215 RESID 61 (D): CB 41.069 41.069 41.557 -0.488 RESID 61 (D): H 8.379 8.379 8.672 -0.293 RESID 62 (G): N 110.874 110.874 106.832 4.042 RESID 62 (G): C 175.194 175.194 175.413 -0.219 RESID 62 (G): CA 47.101 47.101 45.690 1.411 RESID 62 (G): H 8.707 8.707 8.075 0.632 RESID 63 (L): N 121.299 121.299 120.268 1.031 RESID 63 (L): HA 4.177 4.177 4.452 -0.275 RESID 63 (L): C 178.356 178.356 178.173 0.183 RESID 63 (L): CA 56.878 56.878 55.527 1.351 RESID 63 (L): CB 41.238 41.238 40.313 0.924 RESID 63 (L): H 8.045 8.045 7.883 0.162 RESID 64 (A): N 122.741 122.741 122.683 0.058 RESID 64 (A): HA 4.062 4.062 4.109 -0.047 RESID 64 (A): C 180.556 180.556 179.220 1.336 RESID 64 (A): CA 54.615 54.615 55.064 -0.449 RESID 64 (A): CB 18.000 18.000 17.725 0.275 RESID 64 (A): H 7.859 7.859 8.260 -0.401 RESID 65 (L): N 120.287 120.287 115.044 5.243 RESID 65 (L): HA 4.062 4.062 4.311 -0.249 RESID 65 (L): C 178.191 178.191 178.301 -0.110 RESID 65 (L): CA 58.019 58.019 56.489 1.530 RESID 65 (L): CB 41.238 41.238 42.228 -0.990 RESID 65 (L): H 8.022 8.022 7.645 0.377 RESID 66 (L): N 118.738 118.738 120.148 -1.410 RESID 66 (L): HA 3.858 3.858 4.178 -0.320 RESID 66 (L): C 178.631 178.631 178.796 -0.165 RESID 66 (L): CA 58.346 58.346 56.580 1.766 RESID 66 (L): CB 41.238 41.238 41.014 0.224 RESID 66 (L): H 8.101 8.101 7.754 0.347 RESID 67 (K): N 117.842 117.842 116.438 1.404 RESID 67 (K): HA 3.982 3.982 4.074 -0.092 RESID 67 (K): C 179.263 179.263 178.959 0.304 RESID 67 (K): CA 59.797 59.797 58.521 1.276 RESID 67 (K): CB 32.207 32.207 31.846 0.360 RESID 67 (K): H 8.010 8.010 8.387 -0.377 RESID 68 (Q): N 118.875 118.875 118.140 0.735 RESID 68 (Q): HA 4.056 4.056 4.279 -0.223 RESID 68 (Q): C 179.071 179.071 177.711 1.360 RESID 68 (Q): CA 59.073 59.073 58.188 0.885 RESID 68 (Q): CB 28.611 28.611 28.680 -0.069 RESID 68 (Q): H 7.809 7.809 7.506 0.303 RESID 69 (I): N 120.377 120.377 121.138 -0.761 RESID 69 (I): HA 3.530 3.530 3.909 -0.379 RESID 69 (I): C 177.421 177.421 177.886 -0.465 RESID 69 (I): CA 65.878 65.878 64.649 1.229 RESID 69 (I): CB 37.584 37.584 37.717 -0.133 RESID 69 (I): H 8.481 8.481 7.567 0.914 RESID 70 (K): N 117.873 117.873 117.343 0.530 RESID 70 (K): HA 3.960 3.960 4.144 -0.184 RESID 70 (K): C 178.053 178.053 178.255 -0.202 RESID 70 (K): CA 57.088 57.088 58.603 -1.515 RESID 70 (K): CB 31.212 31.212 31.897 -0.685 RESID 70 (K): H 8.220 8.220 7.787 0.432 RESID 71 (Q): N 116.315 116.315 117.621 -1.306 RESID 71 (Q): HA 3.992 3.992 4.209 -0.217 RESID 71 (Q): C 177.366 177.366 177.938 -0.572 RESID 71 (Q): CA 58.190 58.190 57.721 0.469 RESID 71 (Q): CB 28.665 28.665 28.812 -0.147 RESID 71 (Q): H 7.601 7.601 7.893 -0.292 RESID 72 (R): N 116.530 116.530 116.974 -0.444 RESID 72 (R): HA 4.030 4.030 4.059 -0.029 RESID 72 (R): C 175.826 175.826 176.068 -0.242 RESID 72 (R): CA 57.222 57.222 57.290 -0.068 RESID 72 (R): CB 31.802 31.802 31.610 0.192 RESID 72 (R): H 7.301 7.301 8.233 -0.932 RESID 73 (H): N 116.755 116.755 116.046 0.709 RESID 73 (H): HA 4.960 4.960 4.887 0.073 RESID 73 (H): CA 53.218 53.218 53.142 0.076 RESID 73 (H): CB 30.562 30.562 30.390 0.172 RESID 73 (H): H 8.331 8.331 7.868 0.463 RESID 74 (P): HA 4.499 4.499 4.318 0.181 RESID 74 (P): C 178.466 178.466 177.576 0.890 RESID 74 (P): CA 65.113 65.113 65.273 -0.160 RESID 74 (P): CB 32.095 32.095 32.198 -0.103 RESID 75 (M): N 114.814 114.814 114.072 0.742 RESID 75 (M): HA 4.567 4.567 4.476 0.091 RESID 75 (M): C 176.046 176.046 175.785 0.261 RESID 75 (M): CA 54.266 54.266 55.517 -1.251 RESID 75 (M): CB 31.288 31.288 31.986 -0.698 RESID 75 (M): H 8.623 8.623 7.691 0.932 RESID 76 (L): N 125.533 125.533 123.270 2.263 RESID 76 (L): HA 4.305 4.305 4.977 -0.672 RESID 76 (L): CA 53.112 53.112 51.696 1.416 RESID 76 (L): CB 43.685 43.685 43.782 -0.097 RESID 76 (L): H 7.337 7.337 7.188 0.149 RESID 77 (P): HA 4.446 4.446 4.502 -0.056 RESID 77 (P): C 174.974 174.974 175.148 -0.174 RESID 77 (P): CA 62.827 62.827 62.356 0.471 RESID 77 (P): CB 31.722 31.722 32.290 -0.568 RESID 78 (V): N 123.779 123.779 119.710 4.069 RESID 78 (V): HA 5.024 5.024 4.440 0.584 RESID 78 (V): C 175.441 175.441 175.057 0.384 RESID 78 (V): CA 60.193 60.193 60.885 -0.692 RESID 78 (V): CB 34.294 34.294 36.057 -1.763 RESID 78 (V): H 8.317 8.317 8.108 0.209 RESID 79 (I): N 128.334 128.334 121.560 6.774 RESID 79 (I): HA 4.481 4.481 4.781 -0.300 RESID 79 (I): C 174.479 174.479 174.834 -0.355 RESID 79 (I): CA 59.522 59.522 60.350 -0.828 RESID 79 (I): CB 39.963 39.963 41.787 -1.824 RESID 79 (I): H 9.292 9.292 8.192 1.100 RESID 80 (I): N 127.023 127.023 127.173 -0.150 RESID 80 (I): HA 4.859 4.859 4.278 0.581 RESID 80 (I): C 175.029 175.029 175.119 -0.090 RESID 80 (I): CA 58.157 58.157 60.075 -1.918 RESID 80 (I): CB 37.944 37.944 39.174 -1.230 RESID 80 (I): H 7.938 7.938 8.965 -1.027 RESID 81 (M): N 127.255 127.255 124.518 2.737 RESID 81 (M): HA 5.521 5.521 5.323 0.198 RESID 81 (M): C 174.534 174.534 175.433 -0.899 RESID 81 (M): CA 53.513 53.513 54.839 -1.325 RESID 81 (M): CB 35.483 35.483 36.327 -0.844 RESID 81 (M): H 8.801 8.801 8.600 0.201 RESID 82 (T): N 112.857 112.857 116.136 -3.279 RESID 82 (T): HA 4.914 4.914 4.473 0.441 RESID 82 (T): C 172.581 172.581 173.194 -0.613 RESID 82 (T): CA 59.561 59.561 63.160 -3.599 RESID 82 (T): CB 69.989 69.989 70.198 -0.209 RESID 82 (T): H 7.623 7.623 8.499 -0.876 RESID 83 (A): N 129.541 129.541 123.025 6.516 RESID 83 (A): HA 4.708 4.708 3.953 0.755 RESID 83 (A): CA 52.538 52.538 53.416 -0.878 RESID 83 (A): CB 19.147 19.147 17.766 1.381 RESID 83 (A): H 9.149 9.149 7.497 1.652 RESID 84 (H): HA 4.272 4.272 4.168 0.104 RESID 84 (H): CA 59.700 59.700 56.058 3.642 RESID 84 (H): CB 30.018 30.018 28.620 1.398 RESID 85 (S): N 112.633 112.633 116.615 -3.982 RESID 85 (S): HA 4.198 4.198 4.092 0.106 RESID 85 (S): C 174.506 174.506 173.708 0.798 RESID 85 (S): CA 59.823 59.823 60.318 -0.495 RESID 85 (S): CB 62.693 62.693 62.880 -0.187 RESID 85 (S): H 8.224 8.224 8.712 -0.488 RESID 86 (D): N 120.886 120.886 123.349 -2.463 RESID 86 (D): HA 4.936 4.936 4.476 0.460 RESID 86 (D): C 175.881 175.881 176.525 -0.644 RESID 86 (D): CA 53.934 53.934 55.366 -1.432 RESID 86 (D): CB 42.003 42.003 41.146 0.857 RESID 86 (D): H 7.608 7.608 8.120 -0.512 RESID 87 (L): N 121.913 121.913 121.665 0.248 RESID 87 (L): HA 3.919 3.919 3.779 0.140 RESID 87 (L): C 177.586 177.586 177.729 -0.143 RESID 87 (L): CA 57.837 57.837 57.895 -0.058 RESID 87 (L): CB 42.315 42.315 41.816 0.499 RESID 87 (L): H 7.498 7.498 7.582 -0.084 RESID 88 (D): N 117.621 117.621 117.932 -0.311 RESID 88 (D): HA 4.272 4.272 4.224 0.048 RESID 88 (D): C 178.246 178.246 177.238 1.008 RESID 88 (D): CA 56.810 56.810 57.203 -0.393 RESID 88 (D): CB 40.134 40.134 40.729 -0.595 RESID 88 (D): H 8.322 8.322 8.561 -0.239 RESID 89 (A): N 122.874 122.874 120.772 2.102 RESID 89 (A): HA 4.094 4.094 4.310 -0.216 RESID 89 (A): C 179.346 179.346 179.198 0.148 RESID 89 (A): CA 54.153 54.153 54.246 -0.093 RESID 89 (A): CB 18.261 18.261 18.896 -0.635 RESID 89 (A): H 7.838 7.838 7.215 0.623 RESID 90 (A): N 121.673 121.673 121.449 0.224 RESID 90 (A): HA 3.933 3.933 4.102 -0.169 RESID 90 (A): C 178.686 178.686 180.077 -1.391 RESID 90 (A): CA 54.663 54.663 54.645 0.018 RESID 90 (A): CB 18.382 18.382 17.970 0.412 RESID 90 (A): H 7.896 7.896 7.555 0.341 RESID 91 (V): N 117.749 117.749 119.655 -1.906 RESID 91 (V): HA 3.612 3.612 4.000 -0.388 RESID 91 (V): C 178.411 178.411 178.527 -0.116 RESID 91 (V): CA 65.181 65.181 67.127 -1.946 RESID 91 (V): CB 31.637 31.637 31.343 0.294 RESID 91 (V): H 8.098 8.098 8.764 -0.666 RESID 92 (S): N 114.942 114.942 114.902 0.040 RESID 92 (S): HA 4.231 4.231 4.371 -0.140 RESID 92 (S): C 175.826 175.826 176.360 -0.534 RESID 92 (S): CA 60.649 60.649 60.701 -0.052 RESID 92 (S): CB 63.063 63.063 63.224 -0.161 RESID 92 (S): H 7.825 7.825 7.794 0.031 RESID 93 (A): N 122.580 122.580 124.356 -1.776 RESID 93 (A): HA 4.057 4.057 4.136 -0.079 RESID 93 (A): C 178.906 178.906 179.478 -0.572 RESID 93 (A): CA 54.317 54.317 54.783 -0.466 RESID 93 (A): CB 18.297 18.297 18.348 -0.051 RESID 93 (A): H 7.861 7.861 7.654 0.207 RESID 94 (Y): N 118.447 118.447 118.442 0.005 RESID 94 (Y): HA 4.492 4.492 4.546 -0.054 RESID 94 (Y): C 177.393 177.393 176.873 0.520 RESID 94 (Y): CA 59.251 59.251 59.473 -0.222 RESID 94 (Y): CB 38.434 38.434 39.718 -1.284 RESID 94 (Y): H 8.150 8.150 8.129 0.021 RESID 95 (Q): N 119.787 119.787 118.508 1.279 RESID 95 (Q): HA 4.043 4.043 3.977 0.066 RESID 95 (Q): C 176.981 176.981 177.980 -0.999 RESID 95 (Q): CA 57.466 57.466 57.333 0.133 RESID 95 (Q): CB 28.089 28.089 27.842 0.247 RESID 95 (Q): H 8.271 8.271 7.650 0.621 RESID 96 (Q): N 117.878 117.878 120.186 -2.308 RESID 96 (Q): HA 4.345 4.345 4.154 0.191 RESID 96 (Q): C 175.854 175.854 175.457 0.397 RESID 96 (Q): CA 56.171 56.171 55.597 0.574 RESID 96 (Q): CB 28.475 28.475 27.214 1.261 RESID 96 (Q): H 7.944 7.944 7.856 0.088 RESID 97 (G): N 106.670 106.670 105.092 1.578 RESID 97 (G): C 174.231 174.231 172.768 1.463 RESID 97 (G): CA 45.486 45.486 44.775 0.711 RESID 97 (G): H 7.949 7.949 7.904 0.045 RESID 98 (A): N 122.898 122.898 121.854 1.044 RESID 98 (A): HA 4.375 4.375 4.511 -0.136 RESID 98 (A): C 175.991 175.991 175.125 0.866 RESID 98 (A): CA 52.168 52.168 49.993 2.175 RESID 98 (A): CB 18.969 18.969 20.577 -1.608 RESID 98 (A): H 7.808 7.808 7.139 0.669 RESID 99 (F): N 123.484 123.484 118.658 4.826 RESID 99 (F): HA 4.350 4.350 4.492 -0.142 RESID 99 (F): CA 59.456 59.456 56.946 2.510 RESID 99 (F): CB 40.440 40.440 41.432 -0.992 RESID 99 (F): H 7.704 7.704 8.046 -0.342 RESID 100 (D): HA 4.504 4.504 3.905 0.599 RESID 100 (D): CA 52.482 52.482 53.768 -1.286 RESID 100 (D): CB 44.200 44.200 40.643 3.557 RESID 101 (Y): N 118.148 118.148 121.917 -3.769 RESID 101 (Y): HA 5.448 5.448 4.521 0.927 RESID 101 (Y): C 173.159 173.159 174.615 -1.456 RESID 101 (Y): CA 55.987 55.987 55.949 0.038 RESID 101 (Y): CB 41.898 41.898 38.994 2.904 RESID 101 (Y): H 9.546 9.546 7.398 2.148 RESID 102 (L): N 124.100 124.100 120.968 3.132 RESID 102 (L): HA 4.720 4.720 5.092 -0.372 RESID 102 (L): CA 50.499 50.499 51.279 -0.779 RESID 102 (L): CB 45.061 45.061 45.061 -0.000 RESID 102 (L): H 8.901 8.901 8.966 -0.065 RESID 103 (P): HA 4.893 4.893 4.480 0.413 RESID 103 (P): C 175.524 175.524 175.765 -0.241 RESID 103 (P): CA 61.885 61.885 62.364 -0.479 RESID 103 (P): CB 31.807 31.807 32.340 -0.534 RESID 104 (K): N 118.848 118.848 122.287 -3.439 RESID 104 (K): HA 4.513 4.513 4.928 -0.415 RESID 104 (K): CA 53.218 53.218 53.718 -0.500 RESID 104 (K): CB 34.744 34.744 33.415 1.329 RESID 104 (K): H 8.279 8.279 8.496 -0.217 RESID 105 (P): HA 4.299 4.299 4.358 -0.059 RESID 105 (P): C 175.001 175.001 175.680 -0.679 RESID 105 (P): CA 62.394 62.394 62.786 -0.392 RESID 105 (P): CB 34.095 34.095 32.087 2.008 RESID 106 (F): N 116.607 116.607 114.484 2.123 RESID 106 (F): HA 5.170 5.170 4.746 0.424 RESID 106 (F): C 175.221 175.221 174.127 1.094 RESID 106 (F): CA 53.435 53.435 55.725 -2.290 RESID 106 (F): CB 40.400 40.400 40.393 0.007 RESID 106 (F): H 7.457 7.457 7.588 -0.131 RESID 107 (D): N 122.214 122.214 122.549 -0.335 RESID 107 (D): HA 4.832 4.832 4.987 -0.155 RESID 107 (D): C 177.778 177.778 177.161 0.617 RESID 107 (D): CA 53.242 53.242 54.167 -0.925 RESID 107 (D): CB 42.597 42.597 41.576 1.021 RESID 107 (D): H 9.022 9.022 8.652 0.370 RESID 108 (I): N 127.706 127.706 125.577 2.129 RESID 108 (I): HA 3.965 3.965 3.732 0.233 RESID 108 (I): C 176.046 176.046 177.428 -1.382 RESID 108 (I): CA 62.989 62.989 64.983 -1.994 RESID 108 (I): CB 37.754 37.754 38.063 -0.309 RESID 108 (I): H 8.860 8.860 8.831 0.029 RESID 109 (D): N 120.058 120.058 119.300 0.758 RESID 109 (D): HA 4.388 4.388 4.341 0.047 RESID 109 (D): C 179.786 179.786 178.874 0.912 RESID 109 (D): CA 57.494 57.494 57.732 -0.238 RESID 109 (D): CB 40.054 40.054 40.457 -0.403 RESID 109 (D): H 8.079 8.079 8.546 -0.467 RESID 110 (E): N 121.559 121.559 118.986 2.573 RESID 110 (E): HA 4.068 4.068 4.203 -0.135 RESID 110 (E): C 179.043 179.043 178.486 0.557 RESID 110 (E): CA 58.826 58.826 58.410 0.416 RESID 110 (E): CB 29.343 29.343 29.869 -0.526 RESID 110 (E): H 8.012 8.012 8.088 -0.076 RESID 111 (A): N 122.267 122.267 123.407 -1.140 RESID 111 (A): HA 3.754 3.754 3.959 -0.205 RESID 111 (A): C 178.493 178.493 179.595 -1.102 RESID 111 (A): CA 55.172 55.172 55.157 0.015 RESID 111 (A): CB 18.382 18.382 18.154 0.228 RESID 111 (A): H 7.897 7.897 7.803 0.094 RESID 112 (V): N 116.527 116.527 118.043 -1.516 RESID 112 (V): HA 3.167 3.167 3.513 -0.346 RESID 112 (V): C 177.201 177.201 177.733 -0.532 RESID 112 (V): CA 67.145 67.145 66.687 0.458 RESID 112 (V): CB 31.552 31.552 31.663 -0.112 RESID 112 (V): H 8.018 8.018 8.511 -0.493 RESID 113 (A): N 119.895 119.895 120.421 -0.526 RESID 113 (A): HA 4.138 4.138 4.201 -0.063 RESID 113 (A): CA 54.832 54.832 54.090 0.742 RESID 113 (A): CB 17.872 17.872 18.695 -0.823 RESID 113 (A): H 7.673 7.673 7.448 0.225 RESID 114 (L): N 120.650 120.650 121.062 -0.412 RESID 114 (L): HA 4.083 4.083 4.111 -0.028 RESID 114 (L): C 178.466 178.466 178.695 -0.229 RESID 114 (L): CA 58.020 58.020 57.701 0.319 RESID 114 (L): CB 41.833 41.833 42.032 -0.199 RESID 114 (L): H 7.840 7.840 7.751 0.089 RESID 115 (V): N 119.480 119.480 118.723 0.757 RESID 115 (V): HA 3.212 3.212 3.417 -0.205 RESID 115 (V): C 177.448 177.448 176.963 0.485 RESID 115 (V): CA 67.201 67.201 66.389 0.812 RESID 115 (V): CB 30.672 30.672 31.895 -1.224 RESID 115 (V): H 7.824 7.824 8.026 -0.202 RESID 116 (E): N 117.473 117.473 118.554 -1.081 RESID 116 (E): HA 3.789 3.789 3.871 -0.082 RESID 116 (E): C 179.566 179.566 178.320 1.246 RESID 116 (E): CA 59.930 59.930 59.649 0.281 RESID 116 (E): CB 29.096 29.096 29.505 -0.409 RESID 116 (E): H 8.465 8.465 7.865 0.600 RESID 117 (R): N 120.128 120.128 119.019 1.109 RESID 117 (R): HA 4.064 4.064 4.143 -0.079 RESID 117 (R): C 178.438 178.438 177.554 0.884 RESID 117 (R): CA 59.278 59.278 58.615 0.663 RESID 117 (R): CB 30.277 30.277 30.117 0.160 RESID 117 (R): H 8.012 8.012 7.577 0.435 RESID 118 (A): N 122.270 122.270 121.110 1.160 RESID 118 (A): HA 3.456 3.456 3.990 -0.534 RESID 118 (A): C 178.741 178.741 178.753 -0.012 RESID 118 (A): CA 54.578 54.578 53.982 0.596 RESID 118 (A): CB 18.158 18.158 18.930 -0.772 RESID 118 (A): H 7.958 7.958 7.487 0.471 RESID 119 (I): N 115.269 115.269 118.239 -2.970 RESID 119 (I): HA 3.728 3.728 4.263 -0.535 RESID 119 (I): C 177.366 177.366 178.714 -1.348 RESID 119 (I): CA 63.669 63.669 64.359 -0.690 RESID 119 (I): CB 37.798 37.798 38.581 -0.783 RESID 119 (I): H 7.753 7.753 7.881 -0.128 RESID 120 (S): N 115.135 115.135 115.522 -0.387 RESID 120 (S): HA 4.275 4.275 4.136 0.139 RESID 120 (S): C 175.084 175.084 176.549 -1.465 RESID 120 (S): CA 59.816 59.816 61.432 -1.616 RESID 120 (S): CB 63.380 63.380 62.857 0.523 RESID 120 (S): H 7.816 7.816 8.318 -0.502 RESID 121 (H): N 119.908 119.908 122.130 -2.222 RESID 121 (H): HA 4.422 4.422 4.271 0.151 RESID 121 (H): C 175.029 175.029 177.695 -2.666 RESID 121 (H): CA 57.236 57.236 59.446 -2.210 RESID 121 (H): CB 29.428 29.428 29.657 -0.229 RESID 121 (H): H 7.910 7.910 7.890 0.020 RESID 122 (Y): N 118.880 118.880 119.461 -0.581 RESID 122 (Y): HA 4.426 4.426 4.346 0.080 RESID 122 (Y): C 175.276 175.276 177.415 -2.139 RESID 122 (Y): CA 58.449 58.449 61.724 -3.275 RESID 122 (Y): CB 38.604 38.604 38.521 0.083 RESID 122 (Y): H 7.766 7.766 8.217 -0.451 RESID 123 (Q): N 121.479 121.479 117.618 3.861 RESID 123 (Q): HA 4.270 4.270 4.396 -0.126 RESID 123 (Q): C 174.534 174.534 175.521 -0.987 RESID 123 (Q): CA 55.512 55.512 55.240 0.272 RESID 123 (Q): CB 29.768 29.768 28.326 1.442 RESID 123 (Q): H 7.878 7.878 8.116 -0.238 N HA C CA CB H RESID 3 (R): 1.359 0.169 -0.215 -0.549 0.964 0.886 RESID 4 (G): -1.070 ----- -1.983 0.897 ----- 0.266 RESID 5 (I): -2.018 0.655 0.283 -0.983 0.064 1.474 RESID 6 (V): 2.810 -0.107 -1.216 -1.059 1.037 0.876 RESID 7 (W): -1.052 1.231 -0.249 -1.732 1.945 0.372 RESID 8 (V): 1.334 0.577 -0.409 -0.493 0.810 -0.716 RESID 9 (V): 3.197 0.246 -0.360 -1.315 -3.045 0.934 RESID 10 (D): -1.459 -0.263 0.448 0.605 0.072 -0.241 RESID 11 (D): 6.750 -0.157 -0.042 0.625 0.353 0.285 RESID 12 (D): 2.904 -0.234 0.795 -0.600 -2.022 1.621 RESID 13 (S): 4.351 -0.481 0.046 -0.628 -0.494 0.029 RESID 14 (S): 1.325 0.063 -0.236 0.604 -0.085 -0.066 RESID 15 (I): 1.339 -0.029 0.280 -2.148 -1.141 -0.939 RESID 16 (R): -2.355 -0.509 -0.724 2.748 0.579 -0.163 RESID 17 (W): -6.459 0.074 ----- -0.647 -0.385 -0.571 RESID 18 (V): 0.914 0.645 1.318 0.299 0.972 0.358 RESID 19 (L): 2.220 -0.147 -0.910 1.332 0.253 0.602 RESID 20 (E): -0.323 -0.193 -0.235 1.681 -0.721 0.381 RESID 21 (R): -1.752 -0.086 1.345 1.301 1.286 -0.372 RESID 22 (A): 0.795 0.013 1.586 -0.209 1.134 0.452 RESID 23 (L): 0.406 -0.293 -0.153 1.829 -2.230 0.820 RESID 24 (A): -0.318 0.609 4.243 0.243 -0.753 0.238 RESID 25 (G): 1.554 ----- 0.162 1.466 ----- 0.058 RESID 26 (A): -0.846 -0.203 -0.270 0.468 -1.836 0.163 RESID 27 (G): -0.715 ----- 0.634 0.791 ----- -0.714 RESID 28 (L): 2.801 -0.195 -0.231 0.278 -2.217 0.466 RESID 29 (T): 1.666 0.000 -0.386 -0.792 -0.562 0.192 RESID 30 (C): 3.122 0.344 -0.495 -0.827 -0.174 0.430 RESID 31 (T): 1.117 0.070 -0.692 0.532 0.586 0.106 RESID 32 (T): -2.802 0.180 -1.114 -1.239 1.223 -0.018 RESID 33 (F): -6.094 -0.055 -1.599 -0.203 0.797 0.224 RESID 34 (E): 1.774 -0.363 0.135 0.791 -0.131 -0.121 RESID 35 (N): -7.832 -0.103 -1.148 -0.921 1.459 -0.092 RESID 36 (G): -7.113 ----- -0.437 -0.253 ----- 0.038 RESID 37 (N): 1.540 -0.081 1.502 1.004 -0.958 0.027 RESID 38 (E): 1.422 -0.181 1.652 0.832 0.487 0.018 RESID 39 (V): -0.145 -0.312 -0.797 -0.458 -0.789 -0.726 RESID 40 (L): -1.755 -0.052 1.486 -0.207 -0.378 -0.293 RESID 41 (A): -0.303 0.019 0.844 -0.030 -0.006 -0.359 RESID 42 (A): 0.375 0.032 -0.020 0.408 1.425 0.367 RESID 43 (L): 0.712 1.198 -1.514 -1.949 1.549 0.205 RESID 44 (A): 0.843 0.028 0.375 0.585 0.029 -0.452 RESID 45 (S): -5.969 0.336 -2.731 -2.407 1.524 -0.246 RESID 46 (K): 6.455 -0.071 -2.922 -0.791 1.726 0.124 RESID 47 (T): -1.740 0.339 ----- -4.337 2.994 -0.153 RESID 48 (P): ----- -0.080 -2.554 -1.145 -1.510 ----- RESID 49 (D): -2.181 -0.174 0.377 1.411 -1.374 0.371 RESID 50 (V): -4.656 -0.125 -1.664 -1.041 1.330 -0.030 RESID 51 (L): 0.608 0.130 -2.273 -0.513 1.514 -0.406 RESID 52 (L): 7.283 0.390 -0.190 -0.069 0.973 0.876 RESID 53 (S): -2.911 0.719 0.519 -2.165 1.143 0.827 RESID 54 (D): 5.391 0.355 0.954 1.551 -0.137 -0.108 RESID 55 (I): 3.802 0.498 0.986 -0.853 2.882 0.359 RESID 56 (R): 1.987 -0.040 0.829 -0.627 -1.558 -0.045 RESID 57 (M): 5.450 -0.254 ----- 0.777 -0.361 0.080 RESID 58 (P): ----- -0.007 -0.316 -0.803 -0.128 ----- RESID 59 (G): 3.275 ----- -0.646 0.836 ----- 0.202 RESID 60 (M): -0.267 0.210 -2.566 0.095 0.882 -0.195 RESID 61 (D): -1.582 0.236 -0.584 -2.215 -0.488 -0.293 RESID 62 (G): 4.042 ----- -0.219 1.411 ----- 0.632 RESID 63 (L): 1.031 -0.275 0.183 1.351 0.924 0.162 RESID 64 (A): 0.058 -0.047 1.336 -0.449 0.275 -0.401 RESID 65 (L): 5.243 -0.249 -0.110 1.530 -0.990 0.377 RESID 66 (L): -1.410 -0.320 -0.165 1.766 0.224 0.347 RESID 67 (K): 1.404 -0.092 0.304 1.276 0.360 -0.377 RESID 68 (Q): 0.735 -0.223 1.360 0.885 -0.069 0.303 RESID 69 (I): -0.761 -0.379 -0.465 1.229 -0.133 0.914 RESID 70 (K): 0.530 -0.184 -0.202 -1.515 -0.685 0.432 RESID 71 (Q): -1.306 -0.217 -0.572 0.469 -0.147 -0.292 RESID 72 (R): -0.444 -0.029 -0.242 -0.068 0.192 -0.932 RESID 73 (H): 0.709 0.073 ----- 0.076 0.172 0.463 RESID 74 (P): ----- 0.181 0.890 -0.160 -0.103 ----- RESID 75 (M): 0.742 0.091 0.261 -1.251 -0.698 0.932 RESID 76 (L): 2.263 -0.672 ----- 1.416 -0.097 0.149 RESID 77 (P): ----- -0.056 -0.174 0.471 -0.568 ----- RESID 78 (V): 4.069 0.584 0.384 -0.692 -1.763 0.209 RESID 79 (I): 6.774 -0.300 -0.355 -0.828 -1.824 1.100 RESID 80 (I): -0.150 0.581 -0.090 -1.918 -1.230 -1.027 RESID 81 (M): 2.737 0.198 -0.899 -1.325 -0.844 0.201 RESID 82 (T): -3.279 0.441 -0.613 -3.599 -0.209 -0.876 RESID 83 (A): 6.516 0.755 ----- -0.878 1.381 1.652 RESID 84 (H): ----- 0.104 ----- 3.642 1.398 ----- RESID 85 (S): -3.982 0.106 0.798 -0.495 -0.187 -0.488 RESID 86 (D): -2.463 0.460 -0.644 -1.432 0.857 -0.512 RESID 87 (L): 0.248 0.140 -0.143 -0.058 0.499 -0.084 RESID 88 (D): -0.311 0.048 1.008 -0.393 -0.595 -0.239 RESID 89 (A): 2.102 -0.216 0.148 -0.093 -0.635 0.623 RESID 90 (A): 0.224 -0.169 -1.391 0.018 0.412 0.341 RESID 91 (V): -1.906 -0.388 -0.116 -1.946 0.294 -0.666 RESID 92 (S): 0.040 -0.140 -0.534 -0.052 -0.161 0.031 RESID 93 (A): -1.776 -0.079 -0.572 -0.466 -0.051 0.207 RESID 94 (Y): 0.005 -0.054 0.520 -0.222 -1.284 0.021 RESID 95 (Q): 1.279 0.066 -0.999 0.133 0.247 0.621 RESID 96 (Q): -2.308 0.191 0.397 0.574 1.261 0.088 RESID 97 (G): 1.578 ----- 1.463 0.711 ----- 0.045 RESID 98 (A): 1.044 -0.136 0.866 2.175 -1.608 0.669 RESID 99 (F): 4.826 -0.142 ----- 2.510 -0.992 -0.342 RESID 100 (D): ----- 0.599 ----- -1.286 3.557 ----- RESID 101 (Y): -3.769 0.927 -1.456 0.038 2.904 2.148 RESID 102 (L): 3.132 -0.372 ----- -0.779 -0.000 -0.065 RESID 103 (P): ----- 0.413 -0.241 -0.479 -0.534 ----- RESID 104 (K): -3.439 -0.415 ----- -0.500 1.329 -0.217 RESID 105 (P): ----- -0.059 -0.679 -0.392 2.008 ----- RESID 106 (F): 2.123 0.424 1.094 -2.290 0.007 -0.131 RESID 107 (D): -0.335 -0.155 0.617 -0.925 1.021 0.370 RESID 108 (I): 2.129 0.233 -1.382 -1.994 -0.309 0.029 RESID 109 (D): 0.758 0.047 0.912 -0.238 -0.403 -0.467 RESID 110 (E): 2.573 -0.135 0.557 0.416 -0.526 -0.076 RESID 111 (A): -1.140 -0.205 -1.102 0.015 0.228 0.094 RESID 112 (V): -1.516 -0.346 -0.532 0.458 -0.112 -0.493 RESID 113 (A): -0.526 -0.063 ----- 0.742 -0.823 0.225 RESID 114 (L): -0.412 -0.028 -0.229 0.319 -0.199 0.089 RESID 115 (V): 0.757 -0.205 0.485 0.812 -1.224 -0.202 RESID 116 (E): -1.081 -0.082 1.246 0.281 -0.409 0.600 RESID 117 (R): 1.109 -0.079 0.884 0.663 0.160 0.435 RESID 118 (A): 1.160 -0.534 -0.012 0.596 -0.772 0.471 RESID 119 (I): -2.970 -0.535 -1.348 -0.690 -0.783 -0.128 RESID 120 (S): -0.387 0.139 -1.465 -1.616 0.523 -0.502 RESID 121 (H): -2.222 0.151 -2.666 -2.210 -0.229 0.020 RESID 122 (Y): -0.581 0.080 -2.139 -3.275 0.083 -0.451 RESID 123 (Q): 3.861 -0.126 -0.987 0.272 1.442 -0.238 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 113 Average Difference: -0.394 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 129 Average Difference: -0.038 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 109 Average Difference: 0.166 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 122 Average Difference: 0.150 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 115 Average Difference: -0.100 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 113 Average Difference: -0.117 +/- 0.543 ppm