For BMRB entry 19904: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 113.281 1.704 RESID 2 (T): HA 4.233 4.233 4.635 -0.402 RESID 2 (T): C 170.697 170.697 172.804 -2.107 RESID 2 (T): CA 61.775 61.775 61.190 0.585 RESID 2 (T): CB 69.429 69.429 71.124 -1.695 RESID 2 (T): H 8.140 8.140 8.241 -0.101 RESID 3 (E): N 121.736 121.736 119.351 2.385 RESID 3 (E): HA 5.206 5.206 5.294 -0.088 RESID 3 (E): C 173.028 173.028 175.405 -2.377 RESID 3 (E): CA 54.900 54.900 55.264 -0.364 RESID 3 (E): CB 31.659 31.659 32.103 -0.444 RESID 3 (E): H 8.108 8.108 8.469 -0.361 RESID 4 (R): N 120.713 120.713 122.812 -2.099 RESID 4 (R): HA 4.360 4.360 4.522 -0.162 RESID 4 (R): C 170.103 170.103 173.452 -3.349 RESID 4 (R): CA 53.816 53.816 53.567 0.249 RESID 4 (R): CB 35.162 35.162 33.575 1.587 RESID 4 (R): H 8.309 8.309 8.597 -0.288 RESID 5 (H): N 121.423 121.423 116.933 4.490 RESID 5 (H): HA 5.197 5.197 4.647 0.550 RESID 5 (H): C 170.917 170.917 173.221 -2.304 RESID 5 (H): CA 52.151 52.151 54.091 -1.940 RESID 5 (H): CB 29.920 29.920 30.375 -0.455 RESID 5 (H): H 8.591 8.591 7.829 0.762 RESID 6 (F): N 122.961 122.961 118.961 4.000 RESID 6 (F): HA 6.042 6.042 4.446 1.596 RESID 6 (F): C 171.599 171.599 173.000 -1.401 RESID 6 (F): CA 55.284 55.284 54.647 0.637 RESID 6 (F): CB 43.276 43.276 39.834 3.442 RESID 6 (F): H 7.523 7.523 7.839 -0.316 RESID 7 (Y): N 119.822 119.822 117.078 2.744 RESID 7 (Y): HA 5.692 5.692 5.177 0.515 RESID 7 (Y): C 173.785 173.785 174.682 -0.897 RESID 7 (Y): CA 55.865 55.865 56.637 -0.772 RESID 7 (Y): CB 44.067 44.067 41.201 2.866 RESID 7 (Y): H 9.313 9.313 8.164 1.149 RESID 8 (H): N 114.648 114.648 116.143 -1.495 RESID 8 (H): HA 6.178 6.178 5.782 0.396 RESID 8 (H): C 170.959 170.959 174.099 -3.140 RESID 8 (H): CA 54.875 54.875 53.267 1.608 RESID 8 (H): CB 36.453 36.453 34.110 2.343 RESID 8 (H): H 9.369 9.369 8.664 0.705 RESID 9 (V): N 120.650 120.650 119.530 1.120 RESID 9 (V): HA 3.561 3.561 3.952 -0.391 RESID 9 (V): C 170.078 170.078 173.984 -3.906 RESID 9 (V): CA 61.367 61.367 61.394 -0.027 RESID 9 (V): CB 34.926 34.926 33.423 1.503 RESID 9 (V): H 8.936 8.936 8.026 0.910 RESID 10 (L): N 125.870 125.870 130.032 -4.162 RESID 10 (L): HA 4.614 4.614 4.874 -0.260 RESID 10 (L): C 171.186 171.186 175.320 -4.134 RESID 10 (L): CA 52.217 52.217 53.596 -1.379 RESID 10 (L): CB 46.523 46.523 43.556 2.967 RESID 10 (L): H 7.452 7.452 8.406 -0.954 RESID 11 (V): N 128.355 128.355 126.369 1.986 RESID 11 (V): HA 4.086 4.086 4.382 -0.296 RESID 11 (V): C 173.155 173.155 174.711 -1.556 RESID 11 (V): CA 61.124 61.124 61.699 -0.575 RESID 11 (V): CB 32.522 32.522 32.790 -0.268 RESID 11 (V): H 9.422 9.422 8.628 0.794 RESID 12 (K): N 123.610 123.610 128.021 -4.411 RESID 12 (K): HA 4.215 4.215 4.460 -0.245 RESID 12 (K): C 170.645 170.645 175.285 -4.640 RESID 12 (K): CA 56.259 56.259 56.010 0.249 RESID 12 (K): CB 34.702 34.702 34.633 0.069 RESID 12 (K): H 9.071 9.071 8.657 0.414 RESID 13 (H): N 110.414 110.414 115.089 -4.675 RESID 13 (H): HA 4.396 4.396 4.746 -0.350 RESID 13 (H): C 172.651 172.651 174.598 -1.947 RESID 13 (H): CA 54.368 54.368 55.640 -1.272 RESID 13 (H): CB 33.731 33.731 32.307 1.424 RESID 13 (H): H 6.186 6.186 7.900 -1.714 RESID 14 (K): N 115.373 115.373 121.389 -6.016 RESID 14 (K): HA 4.074 4.074 3.900 0.174 RESID 14 (K): C 172.860 172.860 176.996 -4.136 RESID 14 (K): CA 58.131 58.131 57.718 0.413 RESID 14 (K): CB 32.074 32.074 31.861 0.213 RESID 14 (K): H 9.074 9.074 8.234 0.840 RESID 15 (D): N 119.786 119.786 117.796 1.990 RESID 15 (D): HA 5.117 5.117 4.581 0.536 RESID 15 (D): C 173.969 173.969 176.996 -3.027 RESID 15 (D): CA 54.644 54.644 54.326 0.318 RESID 15 (D): CB 41.772 41.772 41.593 0.179 RESID 15 (D): H 8.951 8.951 7.188 1.763 RESID 16 (V): N 113.297 113.297 116.950 -3.653 RESID 16 (V): HA 4.353 4.353 4.085 0.268 RESID 16 (V): C 172.635 172.635 176.110 -3.475 RESID 16 (V): CA 60.510 60.510 61.470 -0.960 RESID 16 (V): CB 31.450 31.450 32.261 -0.811 RESID 16 (V): H 6.826 6.826 7.453 -0.627 RESID 17 (R): N 119.898 119.898 120.034 -0.136 RESID 17 (R): HA 3.990 3.990 4.188 -0.198 RESID 17 (R): C 174.690 174.690 176.860 -2.170 RESID 17 (R): CA 58.501 58.501 58.398 0.103 RESID 17 (R): CB 29.664 29.664 30.545 -0.881 RESID 17 (R): H 8.305 8.305 8.584 -0.279 RESID 18 (R): N 116.580 116.580 116.945 -0.365 RESID 18 (R): HA 4.643 4.643 4.760 -0.117 RESID 18 (R): C 171.330 171.330 174.427 -3.097 RESID 18 (R): CA 53.059 53.059 53.637 -0.578 RESID 18 (R): CB 29.538 29.538 29.672 -0.134 RESID 18 (R): H 8.304 8.304 8.277 0.027 RESID 19 (P): HA 4.177 4.177 4.330 -0.153 RESID 19 (P): C 171.575 171.575 176.820 -5.245 RESID 19 (P): CA 62.693 62.693 63.953 -1.260 RESID 19 (P): CB 27.756 27.756 32.176 -4.420 RESID 20 (S): N 119.112 119.112 114.659 4.453 RESID 20 (S): HA 5.172 5.172 4.456 0.716 RESID 20 (S): C 171.036 171.036 174.171 -3.135 RESID 20 (S): CA 56.630 56.630 58.522 -1.892 RESID 20 (S): CB 65.310 65.310 64.043 1.267 RESID 20 (S): H 8.587 8.587 8.075 0.512 RESID 21 (S): N 116.758 116.758 119.699 -2.941 RESID 21 (S): HA 4.448 4.448 4.543 -0.095 RESID 21 (S): C 173.204 173.204 172.890 0.314 RESID 21 (S): CA 57.984 57.984 58.253 -0.269 RESID 21 (S): CB 63.579 63.579 63.112 0.467 RESID 21 (S): H 9.000 9.000 8.173 0.827 RESID 22 (L): N 129.332 129.332 127.112 2.220 RESID 22 (L): HA 4.560 4.560 4.530 0.030 RESID 22 (L): C 172.591 172.591 175.854 -3.263 RESID 22 (L): CA 53.332 53.332 52.426 0.906 RESID 22 (L): CB 41.996 41.996 39.721 2.275 RESID 22 (L): H 8.292 8.292 8.196 0.096 RESID 23 (A): N 125.266 125.266 125.079 0.187 RESID 23 (A): HA 4.174 4.174 4.786 -0.612 RESID 23 (A): C 176.009 176.009 175.586 0.423 RESID 23 (A): CA 50.357 50.357 49.554 0.803 RESID 23 (A): CB 18.298 18.298 19.372 -1.074 RESID 23 (A): H 7.521 7.521 7.406 0.115 RESID 24 (P): HA 4.406 4.406 4.407 -0.001 RESID 24 (P): C 175.951 175.951 177.108 -1.157 RESID 24 (P): CA 64.918 64.918 64.471 0.447 RESID 24 (P): CB 31.480 31.480 32.042 -0.562 RESID 25 (R): N 113.570 113.570 117.856 -4.286 RESID 25 (R): HA 3.997 3.997 4.375 -0.378 RESID 25 (R): C 173.076 173.076 176.578 -3.502 RESID 25 (R): CA 57.993 57.993 56.749 1.244 RESID 25 (R): CB 29.623 29.623 30.139 -0.516 RESID 25 (R): H 7.997 7.997 8.453 -0.456 RESID 26 (N): N 118.698 118.698 116.356 2.342 RESID 26 (N): HA 4.684 4.684 4.769 -0.085 RESID 26 (N): C 171.211 171.211 173.728 -2.517 RESID 26 (N): CA 51.481 51.481 51.102 0.379 RESID 26 (N): CB 36.343 36.343 38.395 -2.052 RESID 26 (N): H 7.314 7.314 8.019 -0.705 RESID 27 (K): N 122.069 122.069 120.942 1.127 RESID 27 (K): HA 3.545 3.545 4.134 -0.589 RESID 27 (K): C 175.308 175.308 178.109 -2.801 RESID 27 (K): CA 58.932 58.932 57.855 1.077 RESID 27 (K): CB 32.223 32.223 32.308 -0.085 RESID 27 (K): H 6.739 6.739 7.673 -0.934 RESID 28 (G): N 115.186 115.186 112.606 2.580 RESID 28 (G): C 172.044 172.044 173.951 -1.907 RESID 28 (G): CA 44.167 44.167 44.850 -0.683 RESID 28 (G): H 9.170 9.170 8.762 0.408 RESID 29 (E): N 123.612 123.612 121.988 1.624 RESID 29 (E): HA 3.988 3.988 4.395 -0.407 RESID 29 (E): C 173.511 173.511 175.143 -1.632 RESID 29 (E): CA 57.456 57.456 56.144 1.312 RESID 29 (E): CB 29.848 29.848 30.902 -1.054 RESID 29 (E): H 8.247 8.247 7.740 0.507 RESID 30 (K): N 127.143 127.143 122.580 4.563 RESID 30 (K): HA 4.136 4.136 4.529 -0.393 RESID 30 (K): C 173.356 173.356 175.495 -2.139 RESID 30 (K): CA 57.006 57.006 55.090 1.916 RESID 30 (K): CB 32.352 32.352 35.834 -3.482 RESID 30 (K): H 8.580 8.580 8.404 0.176 RESID 31 (I): N 125.431 125.431 122.703 2.728 RESID 31 (I): HA 4.126 4.126 4.297 -0.171 RESID 31 (I): C 172.968 172.968 175.841 -2.873 RESID 31 (I): CA 58.365 58.365 60.855 -2.490 RESID 31 (I): CB 35.846 35.846 40.050 -4.204 RESID 31 (I): H 8.136 8.136 8.285 -0.149 RESID 32 (T): N 116.000 116.000 116.545 -0.545 RESID 32 (T): HA 4.391 4.391 4.450 -0.059 RESID 32 (T): C 172.242 172.242 174.972 -2.730 RESID 32 (T): CA 60.626 60.626 60.685 -0.059 RESID 32 (T): CB 69.692 69.692 69.501 0.191 RESID 32 (T): H 8.501 8.501 8.294 0.207 RESID 33 (R): N 122.696 122.696 121.620 1.076 RESID 33 (R): HA 4.516 4.516 4.304 0.212 RESID 33 (R): C 171.016 171.016 175.818 -4.802 RESID 33 (R): CA 55.200 55.200 56.611 -1.411 RESID 33 (R): CB 29.990 29.990 30.883 -0.893 RESID 33 (R): H 7.156 7.156 7.899 -0.743 RESID 34 (S): N 117.773 117.773 113.155 4.618 RESID 34 (S): HA 4.536 4.536 4.885 -0.349 RESID 34 (S): C 172.654 172.654 176.209 -3.555 RESID 34 (S): CA 57.072 57.072 57.283 -0.211 RESID 34 (S): CB 65.763 65.763 65.048 0.715 RESID 34 (S): H 9.144 9.144 8.408 0.736 RESID 35 (R): N 122.568 122.568 121.710 0.858 RESID 35 (R): HA 3.362 3.362 3.993 -0.631 RESID 35 (R): C 174.904 174.904 177.723 -2.819 RESID 35 (R): CA 60.234 60.234 59.213 1.021 RESID 35 (R): CB 29.363 29.363 29.176 0.187 RESID 35 (R): H 8.904 8.904 8.857 0.047 RESID 36 (A): N 120.049 120.049 120.151 -0.102 RESID 36 (A): HA 3.861 3.861 4.098 -0.237 RESID 36 (A): C 177.495 177.495 179.638 -2.143 RESID 36 (A): CA 54.849 54.849 54.510 0.339 RESID 36 (A): CB 17.598 17.598 17.730 -0.132 RESID 36 (A): H 8.120 8.120 8.445 -0.325 RESID 37 (D): N 118.222 118.222 118.913 -0.691 RESID 37 (D): HA 4.313 4.313 4.451 -0.138 RESID 37 (D): C 176.547 176.547 177.961 -1.414 RESID 37 (D): CA 56.653 56.653 57.333 -0.680 RESID 37 (D): CB 40.656 40.656 41.049 -0.393 RESID 37 (D): H 7.877 7.877 8.212 -0.335 RESID 38 (A): N 124.726 124.726 123.376 1.350 RESID 38 (A): HA 3.928 3.928 4.053 -0.125 RESID 38 (A): C 175.791 175.791 179.626 -3.835 RESID 38 (A): CA 55.163 55.163 55.035 0.127 RESID 38 (A): CB 18.040 18.040 18.409 -0.369 RESID 38 (A): H 8.269 8.269 7.275 0.994 RESID 39 (I): N 119.010 119.010 117.756 1.254 RESID 39 (I): HA 3.476 3.476 3.519 -0.043 RESID 39 (I): C 175.129 175.129 178.173 -3.044 RESID 39 (I): CA 65.121 65.121 65.971 -0.850 RESID 39 (I): CB 37.411 37.411 37.650 -0.239 RESID 39 (I): H 7.974 7.974 7.754 0.220 RESID 40 (N): N 117.393 117.393 117.660 -0.267 RESID 40 (N): HA 4.332 4.332 4.468 -0.136 RESID 40 (N): C 175.608 175.608 177.636 -2.028 RESID 40 (N): CA 55.865 55.865 55.937 -0.072 RESID 40 (N): CB 37.589 37.589 38.659 -1.070 RESID 40 (N): H 8.122 8.122 7.513 0.609 RESID 41 (L): N 123.846 123.846 122.334 1.512 RESID 41 (L): HA 4.127 4.127 3.659 0.468 RESID 41 (L): C 175.147 175.147 177.523 -2.376 RESID 41 (L): CA 57.816 57.816 58.083 -0.267 RESID 41 (L): CB 41.589 41.589 41.252 0.337 RESID 41 (L): H 8.220 8.220 7.972 0.248 RESID 42 (A): N 120.677 120.677 119.523 1.154 RESID 42 (A): HA 3.763 3.763 3.686 0.077 RESID 42 (A): C 176.512 176.512 179.662 -3.150 RESID 42 (A): CA 55.411 55.411 55.238 0.173 RESID 42 (A): CB 17.619 17.619 18.114 -0.495 RESID 42 (A): H 7.959 7.959 7.605 0.354 RESID 43 (Q): N 114.196 114.196 117.216 -3.020 RESID 43 (Q): HA 3.963 3.963 3.957 0.006 RESID 43 (Q): C 176.189 176.189 178.368 -2.179 RESID 43 (Q): CA 58.629 58.629 58.456 0.173 RESID 43 (Q): CB 27.777 27.777 28.682 -0.905 RESID 43 (Q): H 8.275 8.275 7.547 0.728 RESID 44 (A): N 124.632 124.632 122.349 2.283 RESID 44 (A): HA 4.092 4.092 4.015 0.077 RESID 44 (A): C 178.108 178.108 179.239 -1.131 RESID 44 (A): CA 54.752 54.752 54.639 0.113 RESID 44 (A): CB 17.241 17.241 18.512 -1.271 RESID 44 (A): H 8.134 8.134 7.878 0.256 RESID 45 (I): N 120.659 120.659 118.369 2.290 RESID 45 (I): HA 3.323 3.323 3.706 -0.383 RESID 45 (I): C 176.240 176.240 178.439 -2.199 RESID 45 (I): CA 65.254 65.254 65.109 0.145 RESID 45 (I): CB 37.531 37.531 37.991 -0.460 RESID 45 (I): H 7.970 7.970 8.014 -0.044 RESID 46 (L): N 117.950 117.950 117.843 0.107 RESID 46 (L): HA 4.223 4.223 4.333 -0.110 RESID 46 (L): C 177.868 177.868 177.731 0.137 RESID 46 (L): CA 57.585 57.585 57.915 -0.330 RESID 46 (L): CB 41.627 41.627 41.129 0.498 RESID 46 (L): H 7.360 7.360 7.535 -0.175 RESID 47 (A): N 120.942 120.942 119.037 1.905 RESID 47 (A): HA 4.072 4.072 4.320 -0.248 RESID 47 (A): C 176.501 176.501 179.358 -2.857 RESID 47 (A): CA 53.869 53.869 53.203 0.666 RESID 47 (A): CB 17.600 17.600 17.978 -0.378 RESID 47 (A): H 8.135 8.135 7.163 0.972 RESID 48 (Q): N 116.773 116.773 118.258 -1.485 RESID 48 (Q): HA 3.947 3.947 4.170 -0.223 RESID 48 (Q): C 173.703 173.703 176.865 -3.162 RESID 48 (Q): CA 57.455 57.455 57.654 -0.199 RESID 48 (Q): CB 27.999 27.999 28.676 -0.677 RESID 48 (Q): H 7.615 7.615 8.164 -0.549 RESID 49 (H): N 116.736 116.736 116.284 0.452 RESID 49 (H): HA 4.686 4.686 4.520 0.166 RESID 49 (H): C 172.191 172.191 173.896 -1.705 RESID 49 (H): CA 53.597 53.597 52.196 1.401 RESID 49 (H): CB 28.298 28.298 26.952 1.346 RESID 49 (H): H 7.373 7.373 7.673 -0.300 RESID 50 (K): N 119.417 119.417 123.042 -3.625 RESID 50 (K): HA 4.048 4.048 4.065 -0.017 RESID 50 (K): C 174.041 174.041 176.489 -2.448 RESID 50 (K): CA 58.207 58.207 57.456 0.751 RESID 50 (K): CB 31.869 31.869 31.426 0.443 RESID 50 (K): H 7.494 7.494 7.567 -0.073 RESID 51 (E): N 117.754 117.754 118.826 -1.072 RESID 51 (E): HA 4.097 4.097 3.905 0.192 RESID 51 (E): C 173.337 173.337 175.565 -2.228 RESID 51 (E): CA 57.273 57.273 57.305 -0.032 RESID 51 (E): CB 28.391 28.391 27.592 0.799 RESID 51 (E): H 8.916 8.916 8.450 0.466 RESID 52 (R): N 118.808 118.808 116.448 2.360 RESID 52 (R): HA 4.511 4.511 4.423 0.088 RESID 52 (R): C 172.824 172.824 173.456 -0.632 RESID 52 (R): CA 55.657 55.657 55.014 0.643 RESID 52 (R): CB 31.484 31.484 32.048 -0.564 RESID 52 (R): H 7.708 7.708 7.610 0.098 RESID 53 (K): N 121.953 121.953 120.887 1.066 RESID 53 (K): HA 4.502 4.502 4.856 -0.354 RESID 53 (K): C 173.892 173.892 174.679 -0.787 RESID 53 (K): CA 56.580 56.580 56.104 0.476 RESID 53 (K): CB 32.659 32.659 33.189 -0.530 RESID 53 (K): H 8.698 8.698 8.303 0.395 RESID 54 (T): N 109.590 109.590 113.843 -4.253 RESID 54 (T): HA 4.925 4.925 5.205 -0.280 RESID 54 (T): C 171.619 171.619 173.058 -1.439 RESID 54 (T): CA 59.929 59.929 61.967 -2.038 RESID 54 (T): CB 70.010 70.010 71.892 -1.882 RESID 54 (T): H 7.485 7.485 7.760 -0.275 RESID 55 (W): N 125.280 125.280 126.005 -0.725 RESID 55 (W): HA 4.994 4.994 5.186 -0.192 RESID 55 (W): C 174.476 174.476 175.863 -1.387 RESID 55 (W): CA 55.069 55.069 56.407 -1.338 RESID 55 (W): CB 31.112 31.112 32.045 -0.933 RESID 55 (W): H 9.334 9.334 8.364 0.970 RESID 56 (S): N 122.007 122.007 115.273 6.734 RESID 56 (S): HA 4.681 4.681 4.847 -0.166 RESID 56 (S): C 172.033 172.033 176.246 -4.213 RESID 56 (S): CA 56.530 56.530 56.282 0.248 RESID 56 (S): CB 65.129 65.129 65.137 -0.008 RESID 56 (S): H 9.350 9.350 8.643 0.707 RESID 57 (L): N 123.899 123.899 122.538 1.361 RESID 57 (L): HA 3.895 3.895 5.020 -1.125 RESID 57 (L): C 175.734 175.734 178.337 -2.603 RESID 57 (L): CA 58.307 58.307 57.318 0.989 RESID 57 (L): CB 40.951 40.951 42.025 -1.074 RESID 57 (L): H 8.828 8.828 8.732 0.096 RESID 58 (D): N 115.249 115.249 118.131 -2.882 RESID 58 (D): HA 4.183 4.183 4.583 -0.400 RESID 58 (D): C 176.605 176.605 177.104 -0.499 RESID 58 (D): CA 57.043 57.043 56.195 0.848 RESID 58 (D): CB 40.308 40.308 40.968 -0.660 RESID 58 (D): H 8.229 8.229 8.343 -0.114 RESID 59 (E): N 118.743 118.743 119.871 -1.128 RESID 59 (E): HA 3.912 3.912 4.297 -0.385 RESID 59 (E): C 176.819 176.819 178.238 -1.419 RESID 59 (E): CA 58.459 58.459 58.706 -0.247 RESID 59 (E): CB 30.086 30.086 30.238 -0.152 RESID 59 (E): H 7.589 7.589 7.898 -0.309 RESID 60 (F): N 121.809 121.809 120.005 1.804 RESID 60 (F): HA 4.147 4.147 4.053 0.094 RESID 60 (F): C 174.448 174.448 177.814 -3.366 RESID 60 (F): CA 62.439 62.439 61.764 0.675 RESID 60 (F): CB 38.980 38.980 39.156 -0.176 RESID 60 (F): H 8.055 8.055 7.793 0.262 RESID 61 (V): N 118.759 118.759 115.392 3.367 RESID 61 (V): HA 3.465 3.465 3.601 -0.136 RESID 61 (V): C 175.119 175.119 177.882 -2.763 RESID 61 (V): CA 66.454 66.454 65.910 0.544 RESID 61 (V): CB 31.345 31.345 31.463 -0.118 RESID 61 (V): H 9.098 9.098 7.736 1.362 RESID 62 (Q): N 117.732 117.732 117.939 -0.207 RESID 62 (Q): HA 3.762 3.762 4.167 -0.405 RESID 62 (Q): C 172.363 172.363 177.396 -5.033 RESID 62 (Q): CA 59.025 59.025 58.077 0.948 RESID 62 (Q): CB 27.967 27.967 28.796 -0.829 RESID 62 (Q): H 7.462 7.462 7.852 -0.390 RESID 63 (V): N 113.433 113.433 117.972 -4.539 RESID 63 (V): HA 4.147 4.147 3.756 0.391 RESID 63 (V): C 176.157 176.157 177.565 -1.408 RESID 63 (V): CA 64.982 64.982 63.959 1.023 RESID 63 (V): CB 30.895 30.895 31.691 -0.796 RESID 63 (V): H 6.895 6.895 7.576 -0.681 RESID 64 (V): N 122.958 122.958 121.369 1.589 RESID 64 (V): HA 3.307 3.307 3.520 -0.213 RESID 64 (V): C 176.891 176.891 178.248 -1.357 RESID 64 (V): CA 66.872 66.872 66.292 0.580 RESID 64 (V): CB 31.240 31.240 31.452 -0.212 RESID 64 (V): H 7.908 7.908 8.079 -0.171 RESID 65 (R): N 118.898 118.898 117.660 1.238 RESID 65 (R): HA 3.754 3.754 4.133 -0.379 RESID 65 (R): C 175.082 175.082 177.116 -2.034 RESID 65 (R): CA 59.710 59.710 57.591 2.119 RESID 65 (R): CB 29.819 29.819 29.737 0.082 RESID 65 (R): H 8.459 8.459 7.271 1.188 RESID 66 (D): N 115.125 115.125 117.236 -2.111 RESID 66 (D): HA 4.326 4.326 4.316 0.010 RESID 66 (D): C 174.721 174.721 175.819 -1.098 RESID 66 (D): CA 55.771 55.771 56.063 -0.292 RESID 66 (D): CB 41.983 41.983 40.953 1.030 RESID 66 (D): H 7.446 7.446 8.066 -0.620 RESID 67 (F): N 111.221 111.221 117.000 -5.779 RESID 67 (F): HA 4.691 4.691 4.556 0.135 RESID 67 (F): C 174.114 174.114 175.915 -1.801 RESID 67 (F): CA 58.940 58.940 57.750 1.190 RESID 67 (F): CB 42.781 42.781 39.994 2.787 RESID 67 (F): H 8.044 8.044 7.161 0.883 RESID 68 (S): N 110.726 110.726 117.979 -7.253 RESID 68 (S): HA 4.313 4.313 4.455 -0.142 RESID 68 (S): C 174.559 174.559 174.591 -0.032 RESID 68 (S): CA 58.905 58.905 59.385 -0.480 RESID 68 (S): CB 65.317 65.317 63.468 1.849 RESID 68 (S): H 8.462 8.462 7.813 0.649 RESID 69 (E): N 126.213 126.213 128.258 -2.045 RESID 69 (E): HA 4.650 4.650 4.650 -0.000 RESID 69 (E): C 172.201 172.201 175.106 -2.905 RESID 69 (E): CA 55.493 55.493 54.867 0.626 RESID 69 (E): CB 29.575 29.575 30.644 -1.069 RESID 69 (E): H 9.298 9.298 8.088 1.210 RESID 70 (C): N 124.210 124.210 118.340 5.870 RESID 70 (C): HA 4.310 4.310 4.962 -0.652 RESID 70 (C): C 173.632 173.632 176.840 -3.208 RESID 70 (C): CA 58.718 58.718 56.502 2.216 RESID 70 (C): CB 30.055 30.055 31.216 -1.161 RESID 70 (C): H 7.610 7.610 7.958 -0.348 RESID 71 (G): N 118.767 118.767 108.938 9.829 RESID 71 (G): C 174.447 174.447 175.894 -1.447 RESID 71 (G): CA 47.313 47.313 46.733 0.580 RESID 71 (G): H 8.712 8.712 8.800 -0.088 RESID 72 (S): N 123.624 123.624 115.698 7.926 RESID 72 (S): HA 4.146 4.146 4.310 -0.164 RESID 72 (S): C 175.737 175.737 175.173 0.564 RESID 72 (S): CA 61.353 61.353 58.771 2.582 RESID 72 (S): CB 62.668 62.668 62.585 0.083 RESID 72 (S): H 10.436 10.436 8.053 2.383 RESID 73 (A): N 128.994 128.994 126.134 2.860 RESID 73 (A): HA 3.991 3.991 4.052 -0.061 RESID 73 (A): C 176.885 176.885 178.792 -1.907 RESID 73 (A): CA 55.115 55.115 55.178 -0.063 RESID 73 (A): CB 18.363 18.363 18.198 0.165 RESID 73 (A): H 8.480 8.480 8.565 -0.085 RESID 74 (K): N 119.815 119.815 118.444 1.371 RESID 74 (K): HA 4.146 4.146 4.028 0.118 RESID 74 (K): C 173.942 173.942 177.786 -3.844 RESID 74 (K): CA 58.981 58.981 58.663 0.318 RESID 74 (K): CB 32.424 32.424 32.607 -0.183 RESID 74 (K): H 8.043 8.043 7.775 0.268 RESID 75 (R): N 118.332 118.332 115.624 2.708 RESID 75 (R): HA 4.742 4.742 4.542 0.200 RESID 75 (R): C 173.269 173.269 175.442 -2.173 RESID 75 (R): CA 54.048 54.048 54.953 -0.905 RESID 75 (R): CB 28.796 28.796 29.884 -1.088 RESID 75 (R): H 7.536 7.536 7.888 -0.352 RESID 76 (D): N 115.890 115.890 118.366 -2.476 RESID 76 (D): HA 4.310 4.310 4.293 0.017 RESID 76 (D): C 169.530 169.530 175.771 -6.241 RESID 76 (D): CA 56.876 56.876 55.622 1.254 RESID 76 (D): CB 39.268 39.268 38.252 1.016 RESID 76 (D): H 7.601 7.601 8.553 -0.952 RESID 77 (G): N 100.656 100.656 104.023 -3.367 RESID 77 (G): C 170.735 170.735 173.571 -2.836 RESID 77 (G): CA 56.712 56.712 45.985 10.727 RESID 77 (G): H 8.218 8.218 7.958 0.260 RESID 78 (D): N 118.744 118.744 119.366 -0.622 RESID 78 (D): HA 3.085 3.085 5.092 -2.007 RESID 78 (D): C 173.696 173.696 175.803 -2.107 RESID 78 (D): CA 54.461 54.461 53.623 0.838 RESID 78 (D): CB 41.330 41.330 41.978 -0.648 RESID 78 (D): H 6.679 6.679 7.617 -0.938 RESID 79 (L): N 127.557 127.557 125.095 2.462 RESID 79 (L): HA 4.333 4.333 4.690 -0.357 RESID 79 (L): C 175.311 175.311 177.306 -1.995 RESID 79 (L): CA 54.093 54.093 54.618 -0.525 RESID 79 (L): CB 41.896 41.896 41.948 -0.052 RESID 79 (L): H 8.837 8.837 8.216 0.621 RESID 80 (G): N 109.745 109.745 110.884 -1.139 RESID 80 (G): C 169.506 169.506 174.046 -4.540 RESID 80 (G): CA 44.467 44.467 44.002 0.465 RESID 80 (G): H 8.744 8.744 8.355 0.389 RESID 81 (M): N 118.177 118.177 118.617 -0.440 RESID 81 (M): HA 4.560 4.560 4.303 0.257 RESID 81 (M): C 173.929 173.929 175.720 -1.791 RESID 81 (M): CA 53.095 53.095 56.219 -3.124 RESID 81 (M): CB 29.720 29.720 31.700 -1.980 RESID 81 (M): H 7.894 7.894 8.177 -0.283 RESID 82 (V): N 129.209 129.209 124.261 4.948 RESID 82 (V): HA 4.257 4.257 4.501 -0.244 RESID 82 (V): C 172.520 172.520 174.261 -1.741 RESID 82 (V): CA 61.786 61.786 60.264 1.522 RESID 82 (V): CB 33.979 33.979 34.855 -0.876 RESID 82 (V): H 9.085 9.085 8.864 0.221 RESID 83 (E): N 125.940 125.940 127.082 -1.142 RESID 83 (E): HA 4.949 4.949 4.954 -0.005 RESID 83 (E): C 175.328 175.328 176.240 -0.912 RESID 83 (E): CA 54.236 54.236 54.200 0.036 RESID 83 (E): CB 31.344 31.344 32.960 -1.616 RESID 83 (E): H 8.608 8.608 8.691 -0.083 RESID 84 (S): N 121.587 121.587 122.247 -0.660 RESID 84 (S): HA 4.009 4.009 3.594 0.415 RESID 84 (S): C 172.341 172.341 175.044 -2.703 RESID 84 (S): CA 59.451 59.451 60.039 -0.588 RESID 84 (S): CB 62.340 62.340 62.846 -0.506 RESID 84 (S): H 8.737 8.737 8.244 0.493 RESID 85 (G): N 114.678 114.678 115.538 -0.860 RESID 85 (G): C 172.501 172.501 175.212 -2.711 RESID 85 (G): CA 45.190 45.190 45.211 -0.021 RESID 85 (G): H 10.247 10.247 8.347 1.900 RESID 86 (T): N 117.468 117.468 116.067 1.401 RESID 86 (T): HA 4.026 4.026 3.981 0.045 RESID 86 (T): C 172.415 172.415 175.802 -3.387 RESID 86 (T): CA 64.666 64.666 64.972 -0.306 RESID 86 (T): CB 69.421 69.421 69.245 0.176 RESID 86 (T): H 8.398 8.398 7.969 0.429 RESID 87 (Y): N 123.120 123.120 121.805 1.315 RESID 87 (Y): HA 4.355 4.355 4.214 0.141 RESID 87 (Y): C 172.035 172.035 175.639 -3.604 RESID 87 (Y): CA 57.361 57.361 58.874 -1.513 RESID 87 (Y): CB 38.651 38.651 38.722 -0.071 RESID 87 (Y): H 8.869 8.869 8.494 0.375 RESID 88 (T): N 109.212 109.212 110.977 -1.765 RESID 88 (T): HA 4.304 4.304 4.314 -0.010 RESID 88 (T): C 172.134 172.134 174.217 -2.083 RESID 88 (T): CA 61.468 61.468 61.151 0.317 RESID 88 (T): CB 70.553 70.553 70.148 0.405 RESID 88 (T): H 7.339 7.339 8.021 -0.682 RESID 89 (E): N 122.460 122.460 119.965 2.495 RESID 89 (E): HA 4.058 4.058 4.007 0.051 RESID 89 (E): C 175.844 175.844 177.597 -1.753 RESID 89 (E): CA 59.853 59.853 58.465 1.388 RESID 89 (E): CB 29.322 29.322 29.789 -0.467 RESID 89 (E): H 8.819 8.819 8.434 0.385 RESID 90 (G): N 107.861 107.861 113.420 -5.559 RESID 90 (G): C 172.835 172.835 174.334 -1.499 RESID 90 (G): CA 46.411 46.411 45.545 0.866 RESID 90 (G): H 8.734 8.734 9.104 -0.370 RESID 91 (F): N 120.792 120.792 122.741 -1.949 RESID 91 (F): HA 3.691 3.691 4.405 -0.714 RESID 91 (F): C 173.756 173.756 175.272 -1.516 RESID 91 (F): CA 60.625 60.625 60.615 0.010 RESID 91 (F): CB 39.869 39.869 40.168 -0.299 RESID 91 (F): H 7.392 7.392 7.363 0.029 RESID 92 (D): N 119.990 119.990 118.320 1.670 RESID 92 (D): HA 4.473 4.473 4.658 -0.185 RESID 92 (D): C 176.108 176.108 178.214 -2.106 RESID 92 (D): CA 57.792 57.792 57.039 0.753 RESID 92 (D): CB 40.222 40.222 40.028 0.194 RESID 92 (D): H 8.339 8.339 8.207 0.132 RESID 93 (T): N 114.592 114.592 113.508 1.084 RESID 93 (T): HA 3.807 3.807 4.158 -0.351 RESID 93 (T): C 173.478 173.478 175.380 -1.902 RESID 93 (T): CA 66.000 66.000 65.212 0.788 RESID 93 (T): CB 68.763 68.763 68.935 -0.172 RESID 93 (T): H 8.609 8.609 8.197 0.412 RESID 94 (V): N 118.669 118.669 121.386 -2.717 RESID 94 (V): HA 3.688 3.688 3.987 -0.299 RESID 94 (V): C 176.137 176.137 177.097 -0.960 RESID 94 (V): CA 64.692 64.692 63.596 1.095 RESID 94 (V): CB 32.207 32.207 31.449 0.758 RESID 94 (V): H 6.772 6.772 7.332 -0.560 RESID 95 (A): N 123.356 123.356 122.905 0.451 RESID 95 (A): HA 3.128 3.128 3.798 -0.670 RESID 95 (A): C 177.254 177.254 177.927 -0.673 RESID 95 (A): CA 55.202 55.202 54.617 0.585 RESID 95 (A): CB 17.905 17.905 18.143 -0.238 RESID 95 (A): H 8.890 8.890 7.991 0.899 RESID 96 (F): N 111.667 111.667 112.954 -1.287 RESID 96 (F): HA 4.170 4.170 4.549 -0.379 RESID 96 (F): C 171.898 171.898 176.496 -4.598 RESID 96 (F): CA 61.633 61.633 58.629 3.004 RESID 96 (F): CB 36.448 36.448 39.005 -2.558 RESID 96 (F): H 8.431 8.431 7.811 0.620 RESID 97 (S): N 113.144 113.144 114.881 -1.737 RESID 97 (S): HA 4.635 4.635 4.530 0.105 RESID 97 (S): C 172.020 172.020 174.775 -2.755 RESID 97 (S): CA 58.521 58.521 59.488 -0.967 RESID 97 (S): CB 64.820 64.820 64.356 0.464 RESID 97 (S): H 7.348 7.348 7.825 -0.477 RESID 98 (L): N 121.390 121.390 120.377 1.013 RESID 98 (L): HA 4.131 4.131 4.156 -0.025 RESID 98 (L): C 175.754 175.754 176.448 -0.694 RESID 98 (L): CA 55.059 55.059 55.320 -0.261 RESID 98 (L): CB 42.757 42.757 41.930 0.827 RESID 98 (L): H 6.790 6.790 7.806 -1.016 RESID 99 (K): N 124.409 124.409 119.027 5.382 RESID 99 (K): HA 4.245 4.245 4.345 -0.100 RESID 99 (K): C 173.517 173.517 176.170 -2.653 RESID 99 (K): CA 55.439 55.439 55.037 0.402 RESID 99 (K): CB 32.792 32.792 34.025 -1.233 RESID 99 (K): H 9.086 9.086 8.330 0.756 RESID 100 (S): N 115.642 115.642 115.998 -0.356 RESID 100 (S): HA 3.294 3.294 4.200 -0.906 RESID 100 (S): C 172.722 172.722 175.245 -2.523 RESID 100 (S): CA 60.816 60.816 59.605 1.211 RESID 100 (S): CB 62.342 62.342 62.989 -0.647 RESID 100 (S): H 8.469 8.469 8.350 0.119 RESID 101 (G): N 114.871 114.871 111.997 2.874 RESID 101 (G): C 169.465 169.465 173.377 -3.912 RESID 101 (G): CA 45.415 45.415 45.588 -0.173 RESID 101 (G): H 8.486 8.486 8.631 -0.145 RESID 102 (E): N 119.387 119.387 117.986 1.401 RESID 102 (E): HA 4.742 4.742 5.027 -0.285 RESID 102 (E): C 171.675 171.675 174.727 -3.052 RESID 102 (E): CA 55.276 55.276 54.361 0.915 RESID 102 (E): CB 32.307 32.307 34.230 -1.923 RESID 102 (E): H 7.594 7.594 7.590 0.004 RESID 103 (V): N 119.700 119.700 122.732 -3.032 RESID 103 (V): HA 4.836 4.836 4.229 0.607 RESID 103 (V): C 173.611 173.611 175.985 -2.374 RESID 103 (V): CA 58.953 58.953 61.700 -2.747 RESID 103 (V): CB 33.653 33.653 33.046 0.607 RESID 103 (V): H 7.884 7.884 8.699 -0.815 RESID 104 (S): N 123.705 123.705 122.551 1.154 RESID 104 (S): HA 4.045 4.045 4.340 -0.295 RESID 104 (S): C 170.420 170.420 174.161 -3.741 RESID 104 (S): CA 58.515 58.515 58.697 -0.181 RESID 104 (S): CB 66.400 66.400 63.958 2.442 RESID 104 (S): H 9.056 9.056 8.558 0.498 RESID 105 (A): N 117.355 117.355 123.549 -6.194 RESID 105 (A): HA 4.395 4.395 4.382 0.013 RESID 105 (A): C 172.593 172.593 175.857 -3.264 RESID 105 (A): CA 51.112 51.112 50.911 0.201 RESID 105 (A): CB 16.566 16.566 18.316 -1.750 RESID 105 (A): H 7.269 7.269 8.304 -1.035 RESID 106 (P): HA 4.684 4.684 4.332 0.352 RESID 106 (P): C 174.527 174.527 175.685 -1.158 RESID 106 (P): CA 63.191 63.191 62.780 0.411 RESID 106 (P): CB 30.197 30.197 30.564 -0.367 RESID 107 (V): N 124.996 124.996 124.742 0.254 RESID 107 (V): HA 4.410 4.410 4.037 0.373 RESID 107 (V): C 171.642 171.642 175.512 -3.870 RESID 107 (V): CA 60.030 60.030 63.251 -3.221 RESID 107 (V): CB 34.707 34.707 32.880 1.827 RESID 107 (V): H 8.969 8.969 7.919 1.050 RESID 108 (E): N 128.257 128.257 126.878 1.379 RESID 108 (E): HA 5.188 5.188 5.107 0.081 RESID 108 (E): C 173.786 173.786 175.507 -1.721 RESID 108 (E): CA 56.033 56.033 55.507 0.526 RESID 108 (E): CB 31.648 31.648 32.736 -1.088 RESID 108 (E): H 8.971 8.971 8.689 0.282 RESID 109 (T): N 115.774 115.774 119.567 -3.793 RESID 109 (T): HA 4.828 4.828 4.717 0.111 RESID 109 (T): C 173.458 173.458 174.512 -1.054 RESID 109 (T): CA 61.175 61.175 59.767 1.407 RESID 109 (T): CB 72.651 72.651 70.030 2.621 RESID 109 (T): H 9.378 9.378 8.656 0.722 RESID 110 (E): N 118.681 118.681 120.850 -2.169 RESID 110 (E): HA 4.354 4.354 4.148 0.206 RESID 110 (E): C 174.619 174.619 177.317 -2.698 RESID 110 (E): CA 58.130 58.130 58.715 -0.585 RESID 110 (E): CB 28.500 28.500 29.270 -0.770 RESID 110 (E): H 9.445 9.445 8.819 0.626 RESID 111 (L): N 118.396 118.396 117.984 0.412 RESID 111 (L): HA 4.235 4.235 4.334 -0.099 RESID 111 (L): C 173.650 173.650 177.432 -3.782 RESID 111 (L): CA 55.074 55.074 55.826 -0.752 RESID 111 (L): CB 41.376 41.376 42.704 -1.328 RESID 111 (L): H 8.849 8.849 7.921 0.928 RESID 112 (G): N 103.523 103.523 102.003 1.520 RESID 112 (G): C 166.641 166.641 171.906 -5.265 RESID 112 (G): CA 43.820 43.820 45.217 -1.397 RESID 112 (G): H 7.437 7.437 7.745 -0.308 RESID 113 (V): N 121.766 121.766 121.659 0.107 RESID 113 (V): HA 4.636 4.636 4.917 -0.281 RESID 113 (V): C 171.516 171.516 175.657 -4.141 RESID 113 (V): CA 61.125 61.125 61.852 -0.727 RESID 113 (V): CB 32.510 32.510 32.129 0.381 RESID 113 (V): H 8.870 8.870 7.919 0.951 RESID 114 (H): N 125.383 125.383 127.414 -2.031 RESID 114 (H): HA 5.669 5.669 5.579 0.090 RESID 114 (H): C 174.524 174.524 173.831 0.693 RESID 114 (H): CA 53.960 53.960 54.371 -0.411 RESID 114 (H): CB 30.978 30.978 33.040 -2.062 RESID 114 (H): H 9.850 9.850 9.262 0.588 RESID 115 (L): N 117.609 117.609 124.286 -6.677 RESID 115 (L): HA 4.330 4.330 4.720 -0.390 RESID 115 (L): C 172.779 172.779 175.279 -2.500 RESID 115 (L): CA 54.545 54.545 54.335 0.210 RESID 115 (L): CB 43.651 43.651 44.505 -0.854 RESID 115 (L): H 8.459 8.459 8.279 0.180 RESID 116 (I): N 124.233 124.233 124.412 -0.179 RESID 116 (I): HA 4.391 4.391 4.750 -0.359 RESID 116 (I): C 169.528 169.528 174.240 -4.712 RESID 116 (I): CA 60.408 60.408 59.528 0.880 RESID 116 (I): CB 40.360 40.360 39.898 0.463 RESID 116 (I): H 8.597 8.597 8.192 0.405 RESID 117 (Y): N 126.661 126.661 121.980 4.681 RESID 117 (Y): HA 5.020 5.020 4.931 0.089 RESID 117 (Y): C 171.915 171.915 172.573 -0.658 RESID 117 (Y): CA 54.073 54.073 55.574 -1.501 RESID 117 (Y): CB 40.842 40.842 41.337 -0.495 RESID 117 (Y): H 8.646 8.646 7.635 1.011 RESID 118 (R): N 126.514 126.514 122.729 3.785 RESID 118 (R): HA 4.686 4.686 4.266 0.420 RESID 118 (R): C 171.048 171.048 173.808 -2.760 RESID 118 (R): CA 54.269 54.269 54.590 -0.321 RESID 118 (R): CB 30.628 30.628 31.713 -1.085 RESID 118 (R): H 7.162 7.162 7.914 -0.752 RESID 119 (V): N 124.856 124.856 124.217 0.639 RESID 119 (V): HA 3.446 3.446 4.077 -0.631 RESID 119 (V): C 171.576 171.576 175.312 -3.736 RESID 119 (V): CA 62.315 62.315 59.439 2.876 RESID 119 (V): CB 32.676 32.676 35.298 -2.622 RESID 119 (V): H 7.418 7.418 7.913 -0.495 N HA C CA CB H RESID 3 (E): 2.385 -0.088 -2.377 -0.364 -0.444 -0.361 RESID 4 (R): -2.099 -0.162 -3.349 0.249 1.587 -0.288 RESID 5 (H): 4.490 0.550 -2.304 -1.940 -0.455 0.762 RESID 6 (F): 4.000 1.596 -1.401 0.637 3.442 -0.316 RESID 7 (Y): 2.744 0.515 -0.897 -0.772 2.866 1.149 RESID 8 (H): -1.495 0.396 -3.140 1.608 2.343 0.705 RESID 9 (V): 1.120 -0.391 -3.906 -0.027 1.503 0.910 RESID 10 (L): -4.162 -0.260 -4.134 -1.379 2.967 -0.954 RESID 11 (V): 1.986 -0.296 -1.556 -0.575 -0.268 0.794 RESID 12 (K): -4.411 -0.245 -4.640 0.249 0.069 0.414 RESID 13 (H): -4.675 -0.350 -1.947 -1.272 1.424 -1.714 RESID 14 (K): -6.016 0.174 -4.136 0.413 0.213 0.840 RESID 15 (D): 1.990 0.536 -3.027 0.318 0.179 1.763 RESID 16 (V): -3.653 0.268 -3.475 -0.960 -0.811 -0.627 RESID 17 (R): -0.136 -0.198 -2.170 0.103 -0.881 -0.279 RESID 18 (R): -0.365 -0.117 -3.097 -0.578 -0.134 0.027 RESID 19 (P): ----- -0.153 -5.245 -1.260 -4.420 ----- RESID 20 (S): 4.453 0.716 -3.135 -1.892 1.267 0.512 RESID 21 (S): -2.941 -0.095 0.314 -0.269 0.467 0.827 RESID 22 (L): 2.220 0.030 -3.263 0.906 2.275 0.096 RESID 23 (A): 0.187 -0.612 0.423 0.803 -1.074 0.115 RESID 24 (P): ----- -0.001 -1.157 0.447 -0.562 ----- RESID 25 (R): -4.286 -0.378 -3.502 1.244 -0.516 -0.456 RESID 26 (N): 2.342 -0.085 -2.517 0.379 -2.052 -0.705 RESID 27 (K): 1.127 -0.589 -2.801 1.077 -0.085 -0.934 RESID 28 (G): 2.580 ----- -1.907 -0.683 ----- 0.408 RESID 29 (E): 1.624 -0.407 -1.632 1.312 -1.054 0.507 RESID 30 (K): 4.563 -0.393 -2.139 1.916 -3.482 0.176 RESID 31 (I): 2.728 -0.171 -2.873 -2.490 -4.204 -0.149 RESID 32 (T): -0.545 -0.059 -2.730 -0.059 0.191 0.207 RESID 33 (R): 1.076 0.212 -4.802 -1.411 -0.893 -0.743 RESID 34 (S): 4.618 -0.349 -3.555 -0.211 0.715 0.736 RESID 35 (R): 0.858 -0.631 -2.819 1.021 0.187 0.047 RESID 36 (A): -0.102 -0.237 -2.143 0.339 -0.132 -0.325 RESID 37 (D): -0.691 -0.138 -1.414 -0.680 -0.393 -0.335 RESID 38 (A): 1.350 -0.125 -3.835 0.127 -0.369 0.994 RESID 39 (I): 1.254 -0.043 -3.044 -0.850 -0.239 0.220 RESID 40 (N): -0.267 -0.136 -2.028 -0.072 -1.070 0.609 RESID 41 (L): 1.512 0.468 -2.376 -0.267 0.337 0.248 RESID 42 (A): 1.154 0.077 -3.150 0.173 -0.495 0.354 RESID 43 (Q): -3.020 0.006 -2.179 0.173 -0.905 0.728 RESID 44 (A): 2.283 0.077 -1.131 0.113 -1.271 0.256 RESID 45 (I): 2.290 -0.383 -2.199 0.145 -0.460 -0.044 RESID 46 (L): 0.107 -0.110 0.137 -0.330 0.498 -0.175 RESID 47 (A): 1.905 -0.248 -2.857 0.666 -0.378 0.972 RESID 48 (Q): -1.485 -0.223 -3.162 -0.199 -0.677 -0.549 RESID 49 (H): 0.452 0.166 -1.705 1.401 1.346 -0.300 RESID 50 (K): -3.625 -0.017 -2.448 0.751 0.443 -0.073 RESID 51 (E): -1.072 0.192 -2.228 -0.032 0.799 0.466 RESID 52 (R): 2.360 0.088 -0.632 0.643 -0.564 0.098 RESID 53 (K): 1.066 -0.354 -0.787 0.476 -0.530 0.395 RESID 54 (T): -4.253 -0.280 -1.439 -2.038 -1.882 -0.275 RESID 55 (W): -0.725 -0.192 -1.387 -1.338 -0.933 0.970 RESID 56 (S): 6.734 -0.166 -4.213 0.248 -0.008 0.707 RESID 57 (L): 1.361 -1.125 -2.603 0.989 -1.074 0.096 RESID 58 (D): -2.882 -0.400 -0.499 0.848 -0.660 -0.114 RESID 59 (E): -1.128 -0.385 -1.419 -0.247 -0.152 -0.309 RESID 60 (F): 1.804 0.094 -3.366 0.675 -0.176 0.262 RESID 61 (V): 3.367 -0.136 -2.763 0.544 -0.118 1.362 RESID 62 (Q): -0.207 -0.405 -5.033 0.948 -0.829 -0.390 RESID 63 (V): -4.539 0.391 -1.408 1.023 -0.796 -0.681 RESID 64 (V): 1.589 -0.213 -1.357 0.580 -0.212 -0.171 RESID 65 (R): 1.238 -0.379 -2.034 2.119 0.082 1.188 RESID 66 (D): -2.111 0.010 -1.098 -0.292 1.030 -0.620 RESID 67 (F): -5.779 0.135 -1.801 1.190 2.787 0.883 RESID 68 (S): -7.253 -0.142 -0.032 -0.480 1.849 0.649 RESID 69 (E): -2.045 -0.000 -2.905 0.626 -1.069 1.210 RESID 70 (C): 5.870 -0.652 -3.208 2.216 -1.161 -0.348 RESID 71 (G): 9.829 ----- -1.447 0.580 ----- -0.088 RESID 72 (S): 7.926 -0.164 0.564 2.582 0.083 2.383 RESID 73 (A): 2.860 -0.061 -1.907 -0.063 0.165 -0.085 RESID 74 (K): 1.371 0.118 -3.844 0.318 -0.183 0.268 RESID 75 (R): 2.708 0.200 -2.173 -0.905 -1.088 -0.352 RESID 76 (D): -2.476 0.017 -6.241 1.254 1.016 -0.952 RESID 77 (G): -3.367 ----- -2.836 10.727 ----- 0.260 RESID 78 (D): -0.622 -2.007 -2.107 0.838 -0.648 -0.938 RESID 79 (L): 2.462 -0.357 -1.995 -0.525 -0.052 0.621 RESID 80 (G): -1.139 ----- -4.540 0.465 ----- 0.389 RESID 81 (M): -0.440 0.257 -1.791 -3.124 -1.980 -0.283 RESID 82 (V): 4.948 -0.244 -1.741 1.522 -0.876 0.221 RESID 83 (E): -1.142 -0.005 -0.912 0.036 -1.616 -0.083 RESID 84 (S): -0.660 0.415 -2.703 -0.588 -0.506 0.493 RESID 85 (G): -0.860 ----- -2.711 -0.021 ----- 1.900 RESID 86 (T): 1.401 0.045 -3.387 -0.306 0.176 0.429 RESID 87 (Y): 1.315 0.141 -3.604 -1.513 -0.071 0.375 RESID 88 (T): -1.765 -0.010 -2.083 0.317 0.405 -0.682 RESID 89 (E): 2.495 0.051 -1.753 1.388 -0.467 0.385 RESID 90 (G): -5.559 ----- -1.499 0.866 ----- -0.370 RESID 91 (F): -1.949 -0.714 -1.516 0.010 -0.299 0.029 RESID 92 (D): 1.670 -0.185 -2.106 0.753 0.194 0.132 RESID 93 (T): 1.084 -0.351 -1.902 0.788 -0.172 0.412 RESID 94 (V): -2.717 -0.299 -0.960 1.095 0.758 -0.560 RESID 95 (A): 0.451 -0.670 -0.673 0.585 -0.238 0.899 RESID 96 (F): -1.287 -0.379 -4.598 3.004 -2.558 0.620 RESID 97 (S): -1.737 0.105 -2.755 -0.967 0.464 -0.477 RESID 98 (L): 1.013 -0.025 -0.694 -0.261 0.827 -1.016 RESID 99 (K): 5.382 -0.100 -2.653 0.402 -1.233 0.756 RESID 100 (S): -0.356 -0.906 -2.523 1.211 -0.647 0.119 RESID 101 (G): 2.874 ----- -3.912 -0.173 ----- -0.145 RESID 102 (E): 1.401 -0.285 -3.052 0.915 -1.923 0.004 RESID 103 (V): -3.032 0.607 -2.374 -2.747 0.607 -0.815 RESID 104 (S): 1.154 -0.295 -3.741 -0.181 2.442 0.498 RESID 105 (A): -6.194 0.013 -3.264 0.201 -1.750 -1.035 RESID 106 (P): ----- 0.352 -1.158 0.411 -0.367 ----- RESID 107 (V): 0.254 0.373 -3.870 -3.221 1.827 1.050 RESID 108 (E): 1.379 0.081 -1.721 0.526 -1.088 0.282 RESID 109 (T): -3.793 0.111 -1.054 1.407 2.621 0.722 RESID 110 (E): -2.169 0.206 -2.698 -0.585 -0.770 0.626 RESID 111 (L): 0.412 -0.099 -3.782 -0.752 -1.328 0.928 RESID 112 (G): 1.520 ----- -5.265 -1.397 ----- -0.308 RESID 113 (V): 0.107 -0.281 -4.141 -0.727 0.381 0.951 RESID 114 (H): -2.031 0.090 0.693 -0.411 -2.062 0.588 RESID 115 (L): -6.677 -0.390 -2.500 0.210 -0.854 0.180 RESID 116 (I): -0.179 -0.359 -4.712 0.880 0.463 0.405 RESID 117 (Y): 4.681 0.089 -0.658 -1.501 -0.495 1.011 RESID 118 (R): 3.785 0.420 -2.760 -0.321 -1.085 -0.752 RESID 119 (V): 0.639 -0.631 -3.736 2.876 -2.622 -0.495 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 115 Average Difference: -0.222 +/- 3.077 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 118 Average Difference: 0.093 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 2.766 ppm Count: 118 Average Difference: 2.437 +/- 1.315 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 118 Average Difference: -0.197 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 110 Average Difference: 0.212 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 115 Average Difference: -0.172 +/- 0.671 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 112.172 2.813 RESID 2 (T): HA 4.233 4.233 4.731 -0.498 RESID 2 (T): C 170.697 170.697 172.807 -2.110 RESID 2 (T): CA 61.775 61.775 61.166 0.610 RESID 2 (T): CB 69.429 69.429 70.882 -1.453 RESID 2 (T): H 8.140 8.140 8.038 0.102 RESID 3 (E): N 121.736 121.736 121.189 0.547 RESID 3 (E): HA 5.206 5.206 5.389 -0.183 RESID 3 (E): C 173.028 173.028 175.412 -2.384 RESID 3 (E): CA 54.900 54.900 54.898 0.002 RESID 3 (E): CB 31.659 31.659 32.172 -0.513 RESID 3 (E): H 8.108 8.108 8.633 -0.525 RESID 4 (R): N 120.713 120.713 123.619 -2.906 RESID 4 (R): HA 4.360 4.360 4.541 -0.181 RESID 4 (R): C 170.103 170.103 173.442 -3.339 RESID 4 (R): CA 53.816 53.816 53.524 0.292 RESID 4 (R): CB 35.162 35.162 34.032 1.130 RESID 4 (R): H 8.309 8.309 8.411 -0.102 RESID 5 (H): N 121.423 121.423 116.758 4.665 RESID 5 (H): HA 5.197 5.197 4.617 0.580 RESID 5 (H): C 170.917 170.917 173.190 -2.273 RESID 5 (H): CA 52.151 52.151 54.205 -2.054 RESID 5 (H): CB 29.920 29.920 30.360 -0.440 RESID 5 (H): H 8.591 8.591 7.796 0.795 RESID 6 (F): N 122.961 122.961 118.905 4.056 RESID 6 (F): HA 6.042 6.042 4.464 1.578 RESID 6 (F): C 171.599 171.599 173.064 -1.465 RESID 6 (F): CA 55.284 55.284 54.680 0.604 RESID 6 (F): CB 43.276 43.276 39.913 3.363 RESID 6 (F): H 7.523 7.523 7.832 -0.309 RESID 7 (Y): N 119.822 119.822 117.030 2.792 RESID 7 (Y): HA 5.692 5.692 5.180 0.512 RESID 7 (Y): C 173.785 173.785 174.719 -0.934 RESID 7 (Y): CA 55.865 55.865 56.588 -0.723 RESID 7 (Y): CB 44.067 44.067 41.186 2.881 RESID 7 (Y): H 9.313 9.313 8.161 1.152 RESID 8 (H): N 114.648 114.648 116.658 -2.010 RESID 8 (H): HA 6.178 6.178 5.737 0.441 RESID 8 (H): C 170.959 170.959 174.021 -3.062 RESID 8 (H): CA 54.875 54.875 53.555 1.320 RESID 8 (H): CB 36.453 36.453 33.982 2.471 RESID 8 (H): H 9.369 9.369 8.586 0.783 RESID 9 (V): N 120.650 120.650 118.820 1.830 RESID 9 (V): HA 3.561 3.561 3.929 -0.368 RESID 9 (V): C 170.078 170.078 174.059 -3.981 RESID 9 (V): CA 61.367 61.367 61.153 0.214 RESID 9 (V): CB 34.926 34.926 33.671 1.255 RESID 9 (V): H 8.936 8.936 8.058 0.878 RESID 10 (L): N 125.870 125.870 129.699 -3.829 RESID 10 (L): HA 4.614 4.614 4.897 -0.283 RESID 10 (L): C 171.186 171.186 174.901 -3.715 RESID 10 (L): CA 52.217 52.217 53.578 -1.361 RESID 10 (L): CB 46.523 46.523 43.701 2.822 RESID 10 (L): H 7.452 7.452 8.784 -1.332 RESID 11 (V): N 128.355 128.355 126.197 2.158 RESID 11 (V): HA 4.086 4.086 4.416 -0.330 RESID 11 (V): C 173.155 173.155 174.573 -1.418 RESID 11 (V): CA 61.124 61.124 61.364 -0.240 RESID 11 (V): CB 32.522 32.522 33.258 -0.736 RESID 11 (V): H 9.422 9.422 8.614 0.808 RESID 12 (K): N 123.610 123.610 128.457 -4.847 RESID 12 (K): HA 4.215 4.215 4.505 -0.290 RESID 12 (K): C 170.645 170.645 175.290 -4.645 RESID 12 (K): CA 56.259 56.259 55.783 0.476 RESID 12 (K): CB 34.702 34.702 34.936 -0.234 RESID 12 (K): H 9.071 9.071 8.799 0.272 RESID 13 (H): N 110.414 110.414 115.377 -4.963 RESID 13 (H): HA 4.396 4.396 4.758 -0.362 RESID 13 (H): C 172.651 172.651 174.651 -2.000 RESID 13 (H): CA 54.368 54.368 55.664 -1.296 RESID 13 (H): CB 33.731 33.731 32.517 1.214 RESID 13 (H): H 6.186 6.186 8.178 -1.992 RESID 14 (K): N 115.373 115.373 120.950 -5.577 RESID 14 (K): HA 4.074 4.074 3.985 0.089 RESID 14 (K): C 172.860 172.860 176.632 -3.772 RESID 14 (K): CA 58.131 58.131 57.365 0.766 RESID 14 (K): CB 32.074 32.074 31.801 0.273 RESID 14 (K): H 9.074 9.074 8.189 0.885 RESID 15 (D): N 119.786 119.786 117.985 1.801 RESID 15 (D): HA 5.117 5.117 4.566 0.551 RESID 15 (D): C 173.969 173.969 177.052 -3.083 RESID 15 (D): CA 54.644 54.644 54.203 0.441 RESID 15 (D): CB 41.772 41.772 41.519 0.253 RESID 15 (D): H 8.951 8.951 7.183 1.768 RESID 16 (V): N 113.297 113.297 116.913 -3.616 RESID 16 (V): HA 4.353 4.353 4.090 0.263 RESID 16 (V): C 172.635 172.635 176.107 -3.472 RESID 16 (V): CA 60.510 60.510 61.455 -0.945 RESID 16 (V): CB 31.450 31.450 32.251 -0.801 RESID 16 (V): H 6.826 6.826 7.462 -0.636 RESID 17 (R): N 119.898 119.898 120.128 -0.230 RESID 17 (R): HA 3.990 3.990 4.184 -0.194 RESID 17 (R): C 174.690 174.690 176.917 -2.227 RESID 17 (R): CA 58.501 58.501 58.386 0.115 RESID 17 (R): CB 29.664 29.664 30.497 -0.833 RESID 17 (R): H 8.305 8.305 8.521 -0.216 RESID 18 (R): N 116.580 116.580 117.485 -0.905 RESID 18 (R): HA 4.643 4.643 4.775 -0.132 RESID 18 (R): C 171.330 171.330 174.330 -3.000 RESID 18 (R): CA 53.059 53.059 53.812 -0.753 RESID 18 (R): CB 29.538 29.538 30.054 -0.516 RESID 18 (R): H 8.304 8.304 8.304 -0.000 RESID 19 (P): HA 4.177 4.177 4.617 -0.440 RESID 19 (P): C 171.575 171.575 177.337 -5.762 RESID 19 (P): CA 62.693 62.693 63.736 -1.043 RESID 19 (P): CB 27.756 27.756 32.123 -4.367 RESID 20 (S): N 119.112 119.112 114.827 4.285 RESID 20 (S): HA 5.172 5.172 4.452 0.720 RESID 20 (S): C 171.036 171.036 174.006 -2.970 RESID 20 (S): CA 56.630 56.630 58.850 -2.220 RESID 20 (S): CB 65.310 65.310 64.089 1.221 RESID 20 (S): H 8.587 8.587 8.167 0.420 RESID 21 (S): N 116.758 116.758 118.998 -2.240 RESID 21 (S): HA 4.448 4.448 4.645 -0.197 RESID 21 (S): C 173.204 173.204 172.947 0.257 RESID 21 (S): CA 57.984 57.984 57.427 0.557 RESID 21 (S): CB 63.579 63.579 62.979 0.600 RESID 21 (S): H 9.000 9.000 8.414 0.586 RESID 22 (L): N 129.332 129.332 125.554 3.778 RESID 22 (L): HA 4.560 4.560 4.538 0.022 RESID 22 (L): C 172.591 172.591 176.066 -3.475 RESID 22 (L): CA 53.332 53.332 52.532 0.800 RESID 22 (L): CB 41.996 41.996 39.594 2.401 RESID 22 (L): H 8.292 8.292 8.580 -0.288 RESID 23 (A): N 125.266 125.266 126.552 -1.286 RESID 23 (A): HA 4.174 4.174 4.832 -0.658 RESID 23 (A): C 176.009 176.009 175.921 0.088 RESID 23 (A): CA 50.357 50.357 49.700 0.657 RESID 23 (A): CB 18.298 18.298 19.432 -1.134 RESID 23 (A): H 7.521 7.521 7.587 -0.066 RESID 24 (P): HA 4.406 4.406 4.426 -0.020 RESID 24 (P): C 175.951 175.951 177.223 -1.272 RESID 24 (P): CA 64.918 64.918 64.498 0.421 RESID 24 (P): CB 31.480 31.480 32.219 -0.739 RESID 25 (R): N 113.570 113.570 116.612 -3.042 RESID 25 (R): HA 3.997 3.997 4.414 -0.417 RESID 25 (R): C 173.076 173.076 176.573 -3.497 RESID 25 (R): CA 57.993 57.993 56.617 1.376 RESID 25 (R): CB 29.623 29.623 30.192 -0.569 RESID 25 (R): H 7.997 7.997 8.285 -0.288 RESID 26 (N): N 118.698 118.698 116.830 1.868 RESID 26 (N): HA 4.684 4.684 4.797 -0.113 RESID 26 (N): C 171.211 171.211 173.890 -2.679 RESID 26 (N): CA 51.481 51.481 52.294 -0.813 RESID 26 (N): CB 36.343 36.343 39.550 -3.207 RESID 26 (N): H 7.314 7.314 8.172 -0.858 RESID 27 (K): N 122.069 122.069 119.719 2.350 RESID 27 (K): HA 3.545 3.545 4.201 -0.656 RESID 27 (K): C 175.308 175.308 177.681 -2.373 RESID 27 (K): CA 58.932 58.932 58.200 0.732 RESID 27 (K): CB 32.223 32.223 32.152 0.071 RESID 27 (K): H 6.739 6.739 7.779 -1.040 RESID 28 (G): N 115.186 115.186 109.825 5.361 RESID 28 (G): C 172.044 172.044 173.478 -1.434 RESID 28 (G): CA 44.167 44.167 44.928 -0.761 RESID 28 (G): H 9.170 9.170 8.765 0.405 RESID 29 (E): N 123.612 123.612 121.717 1.895 RESID 29 (E): HA 3.988 3.988 4.419 -0.431 RESID 29 (E): C 173.511 173.511 174.992 -1.481 RESID 29 (E): CA 57.456 57.456 55.404 2.053 RESID 29 (E): CB 29.848 29.848 31.032 -1.184 RESID 29 (E): H 8.247 8.247 7.702 0.545 RESID 30 (K): N 127.143 127.143 124.137 3.006 RESID 30 (K): HA 4.136 4.136 4.567 -0.431 RESID 30 (K): C 173.356 173.356 175.599 -2.243 RESID 30 (K): CA 57.006 57.006 55.273 1.733 RESID 30 (K): CB 32.352 32.352 35.494 -3.142 RESID 30 (K): H 8.580 8.580 8.464 0.116 RESID 31 (I): N 125.431 125.431 124.618 0.813 RESID 31 (I): HA 4.126 4.126 4.216 -0.090 RESID 31 (I): C 172.968 172.968 176.372 -3.404 RESID 31 (I): CA 58.365 58.365 61.784 -3.419 RESID 31 (I): CB 35.846 35.846 38.027 -2.181 RESID 31 (I): H 8.136 8.136 8.565 -0.429 RESID 32 (T): N 116.000 116.000 120.828 -4.828 RESID 32 (T): HA 4.391 4.391 4.425 -0.034 RESID 32 (T): C 172.242 172.242 174.866 -2.624 RESID 32 (T): CA 60.626 60.626 61.067 -0.441 RESID 32 (T): CB 69.692 69.692 69.109 0.583 RESID 32 (T): H 8.501 8.501 8.618 -0.117 RESID 33 (R): N 122.696 122.696 120.997 1.699 RESID 33 (R): HA 4.516 4.516 4.304 0.212 RESID 33 (R): C 171.016 171.016 175.642 -4.626 RESID 33 (R): CA 55.200 55.200 56.581 -1.381 RESID 33 (R): CB 29.990 29.990 30.870 -0.880 RESID 33 (R): H 7.156 7.156 7.953 -0.797 RESID 34 (S): N 117.773 117.773 112.610 5.163 RESID 34 (S): HA 4.536 4.536 5.004 -0.468 RESID 34 (S): C 172.654 172.654 175.987 -3.333 RESID 34 (S): CA 57.072 57.072 55.613 1.459 RESID 34 (S): CB 65.763 65.763 64.921 0.842 RESID 34 (S): H 9.144 9.144 8.442 0.702 RESID 35 (R): N 122.568 122.568 121.005 1.563 RESID 35 (R): HA 3.362 3.362 3.979 -0.617 RESID 35 (R): C 174.904 174.904 177.909 -3.005 RESID 35 (R): CA 60.234 60.234 59.690 0.544 RESID 35 (R): CB 29.363 29.363 29.465 -0.102 RESID 35 (R): H 8.904 8.904 8.791 0.113 RESID 36 (A): N 120.049 120.049 120.533 -0.484 RESID 36 (A): HA 3.861 3.861 4.069 -0.208 RESID 36 (A): C 177.495 177.495 179.473 -1.978 RESID 36 (A): CA 54.849 54.849 54.480 0.369 RESID 36 (A): CB 17.598 17.598 18.107 -0.509 RESID 36 (A): H 8.120 8.120 8.334 -0.214 RESID 37 (D): N 118.222 118.222 119.157 -0.935 RESID 37 (D): HA 4.313 4.313 4.453 -0.140 RESID 37 (D): C 176.547 176.547 178.116 -1.569 RESID 37 (D): CA 56.653 56.653 57.033 -0.380 RESID 37 (D): CB 40.656 40.656 41.220 -0.564 RESID 37 (D): H 7.877 7.877 7.965 -0.088 RESID 38 (A): N 124.726 124.726 123.218 1.508 RESID 38 (A): HA 3.928 3.928 4.001 -0.073 RESID 38 (A): C 175.791 175.791 179.561 -3.770 RESID 38 (A): CA 55.163 55.163 55.223 -0.060 RESID 38 (A): CB 18.040 18.040 18.387 -0.347 RESID 38 (A): H 8.269 8.269 7.540 0.729 RESID 39 (I): N 119.010 119.010 117.799 1.211 RESID 39 (I): HA 3.476 3.476 3.514 -0.038 RESID 39 (I): C 175.129 175.129 178.045 -2.916 RESID 39 (I): CA 65.121 65.121 66.064 -0.943 RESID 39 (I): CB 37.411 37.411 37.667 -0.256 RESID 39 (I): H 7.974 7.974 7.849 0.125 RESID 40 (N): N 117.393 117.393 117.154 0.239 RESID 40 (N): HA 4.332 4.332 4.480 -0.148 RESID 40 (N): C 175.608 175.608 177.484 -1.876 RESID 40 (N): CA 55.865 55.865 55.852 0.013 RESID 40 (N): CB 37.589 37.589 38.634 -1.045 RESID 40 (N): H 8.122 8.122 7.633 0.489 RESID 41 (L): N 123.846 123.846 122.209 1.637 RESID 41 (L): HA 4.127 4.127 3.680 0.447 RESID 41 (L): C 175.147 175.147 177.448 -2.301 RESID 41 (L): CA 57.816 57.816 57.855 -0.039 RESID 41 (L): CB 41.589 41.589 41.419 0.170 RESID 41 (L): H 8.220 8.220 7.378 0.842 RESID 42 (A): N 120.677 120.677 119.878 0.799 RESID 42 (A): HA 3.763 3.763 3.711 0.052 RESID 42 (A): C 176.512 176.512 179.704 -3.192 RESID 42 (A): CA 55.411 55.411 55.353 0.058 RESID 42 (A): CB 17.619 17.619 18.122 -0.503 RESID 42 (A): H 7.959 7.959 7.654 0.305 RESID 43 (Q): N 114.196 114.196 116.916 -2.720 RESID 43 (Q): HA 3.963 3.963 4.020 -0.057 RESID 43 (Q): C 176.189 176.189 178.482 -2.293 RESID 43 (Q): CA 58.629 58.629 58.405 0.224 RESID 43 (Q): CB 27.777 27.777 28.645 -0.868 RESID 43 (Q): H 8.275 8.275 7.627 0.648 RESID 44 (A): N 124.632 124.632 122.471 2.161 RESID 44 (A): HA 4.092 4.092 4.021 0.071 RESID 44 (A): C 178.108 178.108 179.180 -1.072 RESID 44 (A): CA 54.752 54.752 54.624 0.128 RESID 44 (A): CB 17.241 17.241 18.475 -1.234 RESID 44 (A): H 8.134 8.134 7.784 0.350 RESID 45 (I): N 120.659 120.659 118.603 2.056 RESID 45 (I): HA 3.323 3.323 3.673 -0.350 RESID 45 (I): C 176.240 176.240 178.442 -2.202 RESID 45 (I): CA 65.254 65.254 65.403 -0.148 RESID 45 (I): CB 37.531 37.531 38.050 -0.519 RESID 45 (I): H 7.970 7.970 8.046 -0.076 RESID 46 (L): N 117.950 117.950 118.004 -0.054 RESID 46 (L): HA 4.223 4.223 4.326 -0.103 RESID 46 (L): C 177.868 177.868 177.711 0.157 RESID 46 (L): CA 57.585 57.585 57.922 -0.337 RESID 46 (L): CB 41.627 41.627 41.126 0.501 RESID 46 (L): H 7.360 7.360 7.524 -0.164 RESID 47 (A): N 120.942 120.942 118.929 2.013 RESID 47 (A): HA 4.072 4.072 4.319 -0.247 RESID 47 (A): C 176.501 176.501 179.355 -2.854 RESID 47 (A): CA 53.869 53.869 53.235 0.634 RESID 47 (A): CB 17.600 17.600 17.962 -0.362 RESID 47 (A): H 8.135 8.135 7.159 0.976 RESID 48 (Q): N 116.773 116.773 118.257 -1.484 RESID 48 (Q): HA 3.947 3.947 4.178 -0.231 RESID 48 (Q): C 173.703 173.703 176.890 -3.187 RESID 48 (Q): CA 57.455 57.455 57.639 -0.184 RESID 48 (Q): CB 27.999 27.999 28.684 -0.685 RESID 48 (Q): H 7.615 7.615 8.178 -0.563 RESID 49 (H): N 116.736 116.736 116.497 0.239 RESID 49 (H): HA 4.686 4.686 4.529 0.157 RESID 49 (H): C 172.191 172.191 173.871 -1.680 RESID 49 (H): CA 53.597 53.597 52.338 1.259 RESID 49 (H): CB 28.298 28.298 26.978 1.320 RESID 49 (H): H 7.373 7.373 7.709 -0.336 RESID 50 (K): N 119.417 119.417 123.066 -3.649 RESID 50 (K): HA 4.048 4.048 4.071 -0.023 RESID 50 (K): C 174.041 174.041 176.653 -2.612 RESID 50 (K): CA 58.207 58.207 57.736 0.471 RESID 50 (K): CB 31.869 31.869 31.699 0.170 RESID 50 (K): H 7.494 7.494 7.566 -0.072 RESID 51 (E): N 117.754 117.754 118.950 -1.196 RESID 51 (E): HA 4.097 4.097 3.912 0.185 RESID 51 (E): C 173.337 173.337 175.481 -2.144 RESID 51 (E): CA 57.273 57.273 57.321 -0.048 RESID 51 (E): CB 28.391 28.391 27.575 0.816 RESID 51 (E): H 8.916 8.916 8.462 0.454 RESID 52 (R): N 118.808 118.808 116.267 2.541 RESID 52 (R): HA 4.511 4.511 4.429 0.082 RESID 52 (R): C 172.824 172.824 173.397 -0.573 RESID 52 (R): CA 55.657 55.657 54.917 0.740 RESID 52 (R): CB 31.484 31.484 31.585 -0.101 RESID 52 (R): H 7.708 7.708 7.581 0.127 RESID 53 (K): N 121.953 121.953 120.760 1.193 RESID 53 (K): HA 4.502 4.502 4.778 -0.276 RESID 53 (K): C 173.892 173.892 174.742 -0.850 RESID 53 (K): CA 56.580 56.580 56.709 -0.129 RESID 53 (K): CB 32.659 32.659 33.344 -0.685 RESID 53 (K): H 8.698 8.698 8.307 0.391 RESID 54 (T): N 109.590 109.590 114.157 -4.567 RESID 54 (T): HA 4.925 4.925 5.148 -0.223 RESID 54 (T): C 171.619 171.619 173.508 -1.889 RESID 54 (T): CA 59.929 59.929 61.768 -1.839 RESID 54 (T): CB 70.010 70.010 70.648 -0.638 RESID 54 (T): H 7.485 7.485 7.773 -0.288 RESID 55 (W): N 125.280 125.280 127.477 -2.197 RESID 55 (W): HA 4.994 4.994 4.865 0.129 RESID 55 (W): C 174.476 174.476 175.807 -1.331 RESID 55 (W): CA 55.069 55.069 56.521 -1.452 RESID 55 (W): CB 31.112 31.112 31.424 -0.312 RESID 55 (W): H 9.334 9.334 8.281 1.053 RESID 56 (S): N 122.007 122.007 116.479 5.528 RESID 56 (S): HA 4.681 4.681 4.858 -0.177 RESID 56 (S): C 172.033 172.033 175.914 -3.881 RESID 56 (S): CA 56.530 56.530 57.265 -0.735 RESID 56 (S): CB 65.129 65.129 65.123 0.006 RESID 56 (S): H 9.350 9.350 8.510 0.840 RESID 57 (L): N 123.899 123.899 123.999 -0.100 RESID 57 (L): HA 3.895 3.895 5.054 -1.159 RESID 57 (L): C 175.734 175.734 178.915 -3.181 RESID 57 (L): CA 58.307 58.307 57.952 0.355 RESID 57 (L): CB 40.951 40.951 41.910 -0.959 RESID 57 (L): H 8.828 8.828 8.716 0.112 RESID 58 (D): N 115.249 115.249 117.650 -2.401 RESID 58 (D): HA 4.183 4.183 4.601 -0.418 RESID 58 (D): C 176.605 176.605 177.353 -0.748 RESID 58 (D): CA 57.043 57.043 56.522 0.521 RESID 58 (D): CB 40.308 40.308 40.917 -0.609 RESID 58 (D): H 8.229 8.229 8.553 -0.324 RESID 59 (E): N 118.743 118.743 119.744 -1.001 RESID 59 (E): HA 3.912 3.912 4.289 -0.377 RESID 59 (E): C 176.819 176.819 178.173 -1.354 RESID 59 (E): CA 58.459 58.459 58.706 -0.247 RESID 59 (E): CB 30.086 30.086 30.248 -0.162 RESID 59 (E): H 7.589 7.589 7.910 -0.322 RESID 60 (F): N 121.809 121.809 120.051 1.758 RESID 60 (F): HA 4.147 4.147 4.047 0.100 RESID 60 (F): C 174.448 174.448 177.783 -3.335 RESID 60 (F): CA 62.439 62.439 61.751 0.688 RESID 60 (F): CB 38.980 38.980 39.141 -0.161 RESID 60 (F): H 8.055 8.055 7.793 0.262 RESID 61 (V): N 118.759 118.759 115.234 3.525 RESID 61 (V): HA 3.465 3.465 3.623 -0.158 RESID 61 (V): C 175.119 175.119 177.911 -2.792 RESID 61 (V): CA 66.454 66.454 65.829 0.625 RESID 61 (V): CB 31.345 31.345 31.501 -0.156 RESID 61 (V): H 9.098 9.098 7.734 1.364 RESID 62 (Q): N 117.732 117.732 116.907 0.825 RESID 62 (Q): HA 3.762 3.762 4.209 -0.447 RESID 62 (Q): C 172.363 172.363 177.290 -4.927 RESID 62 (Q): CA 59.025 59.025 57.388 1.637 RESID 62 (Q): CB 27.967 27.967 28.983 -1.016 RESID 62 (Q): H 7.462 7.462 7.816 -0.354 RESID 63 (V): N 113.433 113.433 116.661 -3.228 RESID 63 (V): HA 4.147 4.147 3.777 0.370 RESID 63 (V): C 176.157 176.157 177.183 -1.026 RESID 63 (V): CA 64.982 64.982 63.178 1.804 RESID 63 (V): CB 30.895 30.895 31.600 -0.705 RESID 63 (V): H 6.895 6.895 7.386 -0.491 RESID 64 (V): N 122.958 122.958 120.654 2.304 RESID 64 (V): HA 3.307 3.307 3.569 -0.262 RESID 64 (V): C 176.891 176.891 178.248 -1.357 RESID 64 (V): CA 66.872 66.872 66.422 0.450 RESID 64 (V): CB 31.240 31.240 31.382 -0.142 RESID 64 (V): H 7.908 7.908 8.109 -0.201 RESID 65 (R): N 118.898 118.898 119.018 -0.120 RESID 65 (R): HA 3.754 3.754 4.035 -0.281 RESID 65 (R): C 175.082 175.082 176.448 -1.366 RESID 65 (R): CA 59.710 59.710 58.056 1.654 RESID 65 (R): CB 29.819 29.819 30.011 -0.192 RESID 65 (R): H 8.459 8.459 7.254 1.205 RESID 66 (D): N 115.125 115.125 115.982 -0.857 RESID 66 (D): HA 4.326 4.326 4.325 0.001 RESID 66 (D): C 174.721 174.721 175.546 -0.825 RESID 66 (D): CA 55.771 55.771 54.677 1.094 RESID 66 (D): CB 41.983 41.983 40.570 1.413 RESID 66 (D): H 7.446 7.446 7.842 -0.396 RESID 67 (F): N 111.221 111.221 116.756 -5.535 RESID 67 (F): HA 4.691 4.691 4.583 0.108 RESID 67 (F): C 174.114 174.114 175.844 -1.730 RESID 67 (F): CA 58.940 58.940 57.371 1.569 RESID 67 (F): CB 42.781 42.781 40.562 2.219 RESID 67 (F): H 8.044 8.044 7.094 0.950 RESID 68 (S): N 110.726 110.726 117.100 -6.374 RESID 68 (S): HA 4.313 4.313 4.394 -0.081 RESID 68 (S): C 174.559 174.559 174.673 -0.114 RESID 68 (S): CA 58.905 58.905 59.515 -0.610 RESID 68 (S): CB 65.317 65.317 63.501 1.816 RESID 68 (S): H 8.462 8.462 7.786 0.676 RESID 69 (E): N 126.213 126.213 128.453 -2.240 RESID 69 (E): HA 4.650 4.650 4.609 0.041 RESID 69 (E): C 172.201 172.201 174.992 -2.791 RESID 69 (E): CA 55.493 55.493 55.307 0.186 RESID 69 (E): CB 29.575 29.575 30.438 -0.863 RESID 69 (E): H 9.298 9.298 8.339 0.959 RESID 70 (C): N 124.210 124.210 118.709 5.501 RESID 70 (C): HA 4.310 4.310 4.851 -0.541 RESID 70 (C): C 173.632 173.632 176.783 -3.151 RESID 70 (C): CA 58.718 58.718 56.665 2.053 RESID 70 (C): CB 30.055 30.055 31.186 -1.131 RESID 70 (C): H 7.610 7.610 8.032 -0.422 RESID 71 (G): N 118.767 118.767 108.934 9.833 RESID 71 (G): C 174.447 174.447 175.846 -1.399 RESID 71 (G): CA 47.313 47.313 46.560 0.753 RESID 71 (G): H 8.712 8.712 8.732 -0.020 RESID 72 (S): N 123.624 123.624 115.870 7.754 RESID 72 (S): HA 4.146 4.146 4.304 -0.158 RESID 72 (S): C 175.737 175.737 175.205 0.532 RESID 72 (S): CA 61.353 61.353 58.851 2.502 RESID 72 (S): CB 62.668 62.668 62.665 0.003 RESID 72 (S): H 10.436 10.436 8.046 2.390 RESID 73 (A): N 128.994 128.994 125.833 3.161 RESID 73 (A): HA 3.991 3.991 4.029 -0.038 RESID 73 (A): C 176.885 176.885 179.191 -2.306 RESID 73 (A): CA 55.115 55.115 55.146 -0.031 RESID 73 (A): CB 18.363 18.363 18.184 0.179 RESID 73 (A): H 8.480 8.480 8.175 0.305 RESID 74 (K): N 119.815 119.815 116.159 3.656 RESID 74 (K): HA 4.146 4.146 4.077 0.069 RESID 74 (K): C 173.942 173.942 177.379 -3.437 RESID 74 (K): CA 58.981 58.981 58.223 0.758 RESID 74 (K): CB 32.424 32.424 32.401 0.023 RESID 74 (K): H 8.043 8.043 7.639 0.404 RESID 75 (R): N 118.332 118.332 115.666 2.666 RESID 75 (R): HA 4.742 4.742 4.571 0.171 RESID 75 (R): C 173.269 173.269 175.546 -2.277 RESID 75 (R): CA 54.048 54.048 54.518 -0.470 RESID 75 (R): CB 28.796 28.796 30.447 -1.651 RESID 75 (R): H 7.536 7.536 7.923 -0.387 RESID 76 (D): N 115.890 115.890 117.419 -1.529 RESID 76 (D): HA 4.310 4.310 4.248 0.062 RESID 76 (D): C 169.530 169.530 175.856 -6.326 RESID 76 (D): CA 56.876 56.876 55.370 1.506 RESID 76 (D): CB 39.268 39.268 38.392 0.876 RESID 76 (D): H 7.601 7.601 8.675 -1.074 RESID 77 (G): N 100.656 100.656 104.748 -4.092 RESID 77 (G): C 170.735 170.735 173.230 -2.495 RESID 77 (G): CA 56.712 56.712 45.922 10.790 RESID 77 (G): H 8.218 8.218 8.140 0.078 RESID 78 (D): N 118.744 118.744 119.471 -0.727 RESID 78 (D): HA 3.085 3.085 5.025 -1.940 RESID 78 (D): C 173.696 173.696 175.911 -2.215 RESID 78 (D): CA 54.461 54.461 53.833 0.628 RESID 78 (D): CB 41.330 41.330 41.721 -0.391 RESID 78 (D): H 6.679 6.679 7.613 -0.934 RESID 79 (L): N 127.557 127.557 125.166 2.391 RESID 79 (L): HA 4.333 4.333 4.690 -0.357 RESID 79 (L): C 175.311 175.311 177.320 -2.009 RESID 79 (L): CA 54.093 54.093 54.573 -0.480 RESID 79 (L): CB 41.896 41.896 42.108 -0.213 RESID 79 (L): H 8.837 8.837 8.209 0.628 RESID 80 (G): N 109.745 109.745 110.756 -1.011 RESID 80 (G): C 169.506 169.506 173.994 -4.488 RESID 80 (G): CA 44.467 44.467 43.939 0.528 RESID 80 (G): H 8.744 8.744 8.364 0.380 RESID 81 (M): N 118.177 118.177 117.972 0.205 RESID 81 (M): HA 4.560 4.560 4.294 0.266 RESID 81 (M): C 173.929 173.929 175.717 -1.788 RESID 81 (M): CA 53.095 53.095 56.148 -3.054 RESID 81 (M): CB 29.720 29.720 31.782 -2.062 RESID 81 (M): H 7.894 7.894 8.170 -0.276 RESID 82 (V): N 129.209 129.209 125.100 4.109 RESID 82 (V): HA 4.257 4.257 4.466 -0.209 RESID 82 (V): C 172.520 172.520 174.365 -1.845 RESID 82 (V): CA 61.786 61.786 60.097 1.689 RESID 82 (V): CB 33.979 33.979 35.112 -1.133 RESID 82 (V): H 9.085 9.085 8.757 0.328 RESID 83 (E): N 125.940 125.940 127.041 -1.101 RESID 83 (E): HA 4.949 4.949 4.731 0.218 RESID 83 (E): C 175.328 175.328 175.296 0.032 RESID 83 (E): CA 54.236 54.236 54.629 -0.393 RESID 83 (E): CB 31.344 31.344 32.555 -1.211 RESID 83 (E): H 8.608 8.608 8.516 0.092 RESID 84 (S): N 121.587 121.587 118.742 2.845 RESID 84 (S): HA 4.009 4.009 3.746 0.263 RESID 84 (S): C 172.341 172.341 175.214 -2.873 RESID 84 (S): CA 59.451 59.451 59.781 -0.330 RESID 84 (S): CB 62.340 62.340 62.812 -0.472 RESID 84 (S): H 8.737 8.737 8.583 0.154 RESID 85 (G): N 114.678 114.678 116.102 -1.424 RESID 85 (G): C 172.501 172.501 175.079 -2.578 RESID 85 (G): CA 45.190 45.190 45.349 -0.159 RESID 85 (G): H 10.247 10.247 8.555 1.692 RESID 86 (T): N 117.468 117.468 113.907 3.561 RESID 86 (T): HA 4.026 4.026 4.298 -0.272 RESID 86 (T): C 172.415 172.415 175.011 -2.596 RESID 86 (T): CA 64.666 64.666 62.612 2.054 RESID 86 (T): CB 69.421 69.421 69.802 -0.381 RESID 86 (T): H 8.398 8.398 7.803 0.595 RESID 87 (Y): N 123.120 123.120 122.342 0.778 RESID 87 (Y): HA 4.355 4.355 4.648 -0.293 RESID 87 (Y): C 172.035 172.035 175.520 -3.485 RESID 87 (Y): CA 57.361 57.361 57.142 0.220 RESID 87 (Y): CB 38.651 38.651 39.740 -1.089 RESID 87 (Y): H 8.869 8.869 8.010 0.859 RESID 88 (T): N 109.212 109.212 112.822 -3.610 RESID 88 (T): HA 4.304 4.304 4.421 -0.117 RESID 88 (T): C 172.134 172.134 174.347 -2.213 RESID 88 (T): CA 61.468 61.468 61.007 0.461 RESID 88 (T): CB 70.553 70.553 69.994 0.559 RESID 88 (T): H 7.339 7.339 8.095 -0.756 RESID 89 (E): N 122.460 122.460 121.340 1.120 RESID 89 (E): HA 4.058 4.058 3.826 0.232 RESID 89 (E): C 175.844 175.844 177.676 -1.832 RESID 89 (E): CA 59.853 59.853 58.470 1.383 RESID 89 (E): CB 29.322 29.322 29.734 -0.412 RESID 89 (E): H 8.819 8.819 8.531 0.288 RESID 90 (G): N 107.861 107.861 113.618 -5.757 RESID 90 (G): C 172.835 172.835 174.426 -1.591 RESID 90 (G): CA 46.411 46.411 45.429 0.981 RESID 90 (G): H 8.734 8.734 9.147 -0.413 RESID 91 (F): N 120.792 120.792 122.147 -1.355 RESID 91 (F): HA 3.691 3.691 4.389 -0.698 RESID 91 (F): C 173.756 173.756 175.450 -1.694 RESID 91 (F): CA 60.625 60.625 60.399 0.226 RESID 91 (F): CB 39.869 39.869 40.244 -0.375 RESID 91 (F): H 7.392 7.392 7.527 -0.135 RESID 92 (D): N 119.990 119.990 118.420 1.570 RESID 92 (D): HA 4.473 4.473 4.635 -0.162 RESID 92 (D): C 176.108 176.108 178.201 -2.093 RESID 92 (D): CA 57.792 57.792 57.001 0.791 RESID 92 (D): CB 40.222 40.222 40.733 -0.511 RESID 92 (D): H 8.339 8.339 8.130 0.209 RESID 93 (T): N 114.592 114.592 112.474 2.118 RESID 93 (T): HA 3.807 3.807 4.189 -0.382 RESID 93 (T): C 173.478 173.478 175.570 -2.092 RESID 93 (T): CA 66.000 66.000 64.901 1.099 RESID 93 (T): CB 68.763 68.763 69.020 -0.257 RESID 93 (T): H 8.609 8.609 8.175 0.434 RESID 94 (V): N 118.669 118.669 121.293 -2.624 RESID 94 (V): HA 3.688 3.688 3.949 -0.261 RESID 94 (V): C 176.137 176.137 177.041 -0.904 RESID 94 (V): CA 64.692 64.692 65.508 -0.816 RESID 94 (V): CB 32.207 32.207 31.770 0.437 RESID 94 (V): H 6.772 6.772 7.332 -0.560 RESID 95 (A): N 123.356 123.356 122.373 0.983 RESID 95 (A): HA 3.128 3.128 3.721 -0.593 RESID 95 (A): C 177.254 177.254 177.724 -0.470 RESID 95 (A): CA 55.202 55.202 54.551 0.651 RESID 95 (A): CB 17.905 17.905 18.265 -0.360 RESID 95 (A): H 8.890 8.890 8.043 0.847 RESID 96 (F): N 111.667 111.667 113.303 -1.636 RESID 96 (F): HA 4.170 4.170 4.553 -0.383 RESID 96 (F): C 171.898 171.898 176.151 -4.253 RESID 96 (F): CA 61.633 61.633 58.849 2.784 RESID 96 (F): CB 36.448 36.448 39.289 -2.841 RESID 96 (F): H 8.431 8.431 7.755 0.676 RESID 97 (S): N 113.144 113.144 115.585 -2.441 RESID 97 (S): HA 4.635 4.635 4.495 0.140 RESID 97 (S): C 172.020 172.020 174.773 -2.753 RESID 97 (S): CA 58.521 58.521 59.614 -1.093 RESID 97 (S): CB 64.820 64.820 63.971 0.849 RESID 97 (S): H 7.348 7.348 7.714 -0.366 RESID 98 (L): N 121.390 121.390 119.900 1.490 RESID 98 (L): HA 4.131 4.131 4.130 0.001 RESID 98 (L): C 175.754 175.754 176.393 -0.639 RESID 98 (L): CA 55.059 55.059 55.341 -0.282 RESID 98 (L): CB 42.757 42.757 42.093 0.664 RESID 98 (L): H 6.790 6.790 7.803 -1.013 RESID 99 (K): N 124.409 124.409 119.288 5.121 RESID 99 (K): HA 4.245 4.245 4.326 -0.081 RESID 99 (K): C 173.517 173.517 176.261 -2.744 RESID 99 (K): CA 55.439 55.439 55.798 -0.360 RESID 99 (K): CB 32.792 32.792 33.415 -0.623 RESID 99 (K): H 9.086 9.086 8.273 0.813 RESID 100 (S): N 115.642 115.642 116.046 -0.404 RESID 100 (S): HA 3.294 3.294 4.173 -0.879 RESID 100 (S): C 172.722 172.722 175.484 -2.762 RESID 100 (S): CA 60.816 60.816 60.190 0.626 RESID 100 (S): CB 62.342 62.342 62.957 -0.615 RESID 100 (S): H 8.469 8.469 8.405 0.064 RESID 101 (G): N 114.871 114.871 113.277 1.594 RESID 101 (G): C 169.465 169.465 173.258 -3.793 RESID 101 (G): CA 45.415 45.415 45.658 -0.243 RESID 101 (G): H 8.486 8.486 8.484 0.002 RESID 102 (E): N 119.387 119.387 117.854 1.533 RESID 102 (E): HA 4.742 4.742 4.970 -0.228 RESID 102 (E): C 171.675 171.675 174.512 -2.837 RESID 102 (E): CA 55.276 55.276 54.581 0.695 RESID 102 (E): CB 32.307 32.307 33.595 -1.288 RESID 102 (E): H 7.594 7.594 7.446 0.148 RESID 103 (V): N 119.700 119.700 121.935 -2.235 RESID 103 (V): HA 4.836 4.836 4.301 0.535 RESID 103 (V): C 173.611 173.611 175.974 -2.363 RESID 103 (V): CA 58.953 58.953 61.352 -2.399 RESID 103 (V): CB 33.653 33.653 32.473 1.180 RESID 103 (V): H 7.884 7.884 8.687 -0.803 RESID 104 (S): N 123.705 123.705 122.431 1.274 RESID 104 (S): HA 4.045 4.045 4.348 -0.303 RESID 104 (S): C 170.420 170.420 174.055 -3.635 RESID 104 (S): CA 58.515 58.515 58.673 -0.158 RESID 104 (S): CB 66.400 66.400 64.099 2.301 RESID 104 (S): H 9.056 9.056 8.638 0.418 RESID 105 (A): N 117.355 117.355 123.546 -6.191 RESID 105 (A): HA 4.395 4.395 4.378 0.017 RESID 105 (A): C 172.593 172.593 175.844 -3.251 RESID 105 (A): CA 51.112 51.112 50.959 0.153 RESID 105 (A): CB 16.566 16.566 18.275 -1.709 RESID 105 (A): H 7.269 7.269 8.307 -1.038 RESID 106 (P): HA 4.684 4.684 4.333 0.351 RESID 106 (P): C 174.527 174.527 175.712 -1.185 RESID 106 (P): CA 63.191 63.191 62.785 0.406 RESID 106 (P): CB 30.197 30.197 30.612 -0.415 RESID 107 (V): N 124.996 124.996 124.859 0.137 RESID 107 (V): HA 4.410 4.410 4.049 0.361 RESID 107 (V): C 171.642 171.642 175.581 -3.939 RESID 107 (V): CA 60.030 60.030 63.184 -3.154 RESID 107 (V): CB 34.707 34.707 32.867 1.840 RESID 107 (V): H 8.969 8.969 7.907 1.062 RESID 108 (E): N 128.257 128.257 126.259 1.998 RESID 108 (E): HA 5.188 5.188 5.117 0.071 RESID 108 (E): C 173.786 173.786 176.022 -2.236 RESID 108 (E): CA 56.033 56.033 55.328 0.706 RESID 108 (E): CB 31.648 31.648 33.748 -2.100 RESID 108 (E): H 8.971 8.971 8.642 0.329 RESID 109 (T): N 115.774 115.774 118.527 -2.753 RESID 109 (T): HA 4.828 4.828 4.770 0.058 RESID 109 (T): C 173.458 173.458 173.429 0.029 RESID 109 (T): CA 61.175 61.175 60.306 0.869 RESID 109 (T): CB 72.651 72.651 70.955 1.696 RESID 109 (T): H 9.378 9.378 8.775 0.603 RESID 110 (E): N 118.681 118.681 120.857 -2.176 RESID 110 (E): HA 4.354 4.354 4.082 0.272 RESID 110 (E): C 174.619 174.619 177.430 -2.811 RESID 110 (E): CA 58.130 58.130 59.061 -0.931 RESID 110 (E): CB 28.500 28.500 29.600 -1.100 RESID 110 (E): H 9.445 9.445 8.740 0.705 RESID 111 (L): N 118.396 118.396 116.109 2.287 RESID 111 (L): HA 4.235 4.235 4.299 -0.064 RESID 111 (L): C 173.650 173.650 177.138 -3.488 RESID 111 (L): CA 55.074 55.074 55.963 -0.889 RESID 111 (L): CB 41.376 41.376 42.829 -1.453 RESID 111 (L): H 8.849 8.849 8.001 0.848 RESID 112 (G): N 103.523 103.523 101.367 2.156 RESID 112 (G): C 166.641 166.641 172.142 -5.501 RESID 112 (G): CA 43.820 43.820 44.861 -1.041 RESID 112 (G): H 7.437 7.437 7.616 -0.179 RESID 113 (V): N 121.766 121.766 121.672 0.094 RESID 113 (V): HA 4.636 4.636 4.771 -0.135 RESID 113 (V): C 171.516 171.516 175.677 -4.161 RESID 113 (V): CA 61.125 61.125 61.605 -0.480 RESID 113 (V): CB 32.510 32.510 32.533 -0.023 RESID 113 (V): H 8.870 8.870 8.313 0.557 RESID 114 (H): N 125.383 125.383 127.272 -1.889 RESID 114 (H): HA 5.669 5.669 5.573 0.096 RESID 114 (H): C 174.524 174.524 173.843 0.681 RESID 114 (H): CA 53.960 53.960 54.442 -0.482 RESID 114 (H): CB 30.978 30.978 32.937 -1.959 RESID 114 (H): H 9.850 9.850 9.156 0.694 RESID 115 (L): N 117.609 117.609 124.312 -6.703 RESID 115 (L): HA 4.330 4.330 4.716 -0.386 RESID 115 (L): C 172.779 172.779 175.317 -2.538 RESID 115 (L): CA 54.545 54.545 54.367 0.178 RESID 115 (L): CB 43.651 43.651 44.514 -0.863 RESID 115 (L): H 8.459 8.459 8.280 0.179 RESID 116 (I): N 124.233 124.233 124.367 -0.134 RESID 116 (I): HA 4.391 4.391 4.790 -0.399 RESID 116 (I): C 169.528 169.528 174.256 -4.728 RESID 116 (I): CA 60.408 60.408 59.539 0.869 RESID 116 (I): CB 40.360 40.360 39.922 0.438 RESID 116 (I): H 8.597 8.597 8.198 0.399 RESID 117 (Y): N 126.661 126.661 122.075 4.586 RESID 117 (Y): HA 5.020 5.020 4.929 0.091 RESID 117 (Y): C 171.915 171.915 172.582 -0.667 RESID 117 (Y): CA 54.073 54.073 55.567 -1.494 RESID 117 (Y): CB 40.842 40.842 41.258 -0.416 RESID 117 (Y): H 8.646 8.646 7.657 0.989 RESID 118 (R): N 126.514 126.514 122.813 3.701 RESID 118 (R): HA 4.686 4.686 4.286 0.400 RESID 118 (R): C 171.048 171.048 173.793 -2.745 RESID 118 (R): CA 54.269 54.269 54.626 -0.357 RESID 118 (R): CB 30.628 30.628 31.836 -1.208 RESID 118 (R): H 7.162 7.162 7.930 -0.768 RESID 119 (V): N 124.856 124.856 124.682 0.174 RESID 119 (V): HA 3.446 3.446 4.137 -0.691 RESID 119 (V): C 171.576 171.576 175.034 -3.458 RESID 119 (V): CA 62.315 62.315 59.432 2.883 RESID 119 (V): CB 32.676 32.676 34.493 -1.817 RESID 119 (V): H 7.418 7.418 7.968 -0.549 N HA C CA CB H RESID 3 (E): 0.547 -0.183 -2.384 0.002 -0.513 -0.525 RESID 4 (R): -2.906 -0.181 -3.339 0.292 1.130 -0.102 RESID 5 (H): 4.665 0.580 -2.273 -2.054 -0.440 0.795 RESID 6 (F): 4.056 1.578 -1.465 0.604 3.363 -0.309 RESID 7 (Y): 2.792 0.512 -0.934 -0.723 2.881 1.152 RESID 8 (H): -2.010 0.441 -3.062 1.320 2.471 0.783 RESID 9 (V): 1.830 -0.368 -3.981 0.214 1.255 0.878 RESID 10 (L): -3.829 -0.283 -3.715 -1.361 2.822 -1.332 RESID 11 (V): 2.158 -0.330 -1.418 -0.240 -0.736 0.808 RESID 12 (K): -4.847 -0.290 -4.645 0.476 -0.234 0.272 RESID 13 (H): -4.963 -0.362 -2.000 -1.296 1.214 -1.992 RESID 14 (K): -5.577 0.089 -3.772 0.766 0.273 0.885 RESID 15 (D): 1.801 0.551 -3.083 0.441 0.253 1.768 RESID 16 (V): -3.616 0.263 -3.472 -0.945 -0.801 -0.636 RESID 17 (R): -0.230 -0.194 -2.227 0.115 -0.833 -0.216 RESID 18 (R): -0.905 -0.132 -3.000 -0.753 -0.516 -0.000 RESID 19 (P): ----- -0.440 -5.762 -1.043 -4.367 ----- RESID 20 (S): 4.285 0.720 -2.970 -2.220 1.221 0.420 RESID 21 (S): -2.240 -0.197 0.257 0.557 0.600 0.586 RESID 22 (L): 3.778 0.022 -3.475 0.800 2.401 -0.288 RESID 23 (A): -1.286 -0.658 0.088 0.657 -1.134 -0.066 RESID 24 (P): ----- -0.020 -1.272 0.421 -0.739 ----- RESID 25 (R): -3.042 -0.417 -3.497 1.376 -0.569 -0.288 RESID 26 (N): 1.868 -0.113 -2.679 -0.813 -3.207 -0.858 RESID 27 (K): 2.350 -0.656 -2.373 0.732 0.071 -1.040 RESID 28 (G): 5.361 ----- -1.434 -0.761 ----- 0.405 RESID 29 (E): 1.895 -0.431 -1.481 2.053 -1.184 0.545 RESID 30 (K): 3.006 -0.431 -2.243 1.733 -3.142 0.116 RESID 31 (I): 0.813 -0.090 -3.404 -3.419 -2.181 -0.429 RESID 32 (T): -4.828 -0.034 -2.624 -0.441 0.583 -0.117 RESID 33 (R): 1.699 0.212 -4.626 -1.381 -0.880 -0.797 RESID 34 (S): 5.163 -0.468 -3.333 1.459 0.842 0.702 RESID 35 (R): 1.563 -0.617 -3.005 0.544 -0.102 0.113 RESID 36 (A): -0.484 -0.208 -1.978 0.369 -0.509 -0.214 RESID 37 (D): -0.935 -0.140 -1.569 -0.380 -0.564 -0.088 RESID 38 (A): 1.508 -0.073 -3.770 -0.060 -0.347 0.729 RESID 39 (I): 1.211 -0.038 -2.916 -0.943 -0.256 0.125 RESID 40 (N): 0.239 -0.148 -1.876 0.013 -1.045 0.489 RESID 41 (L): 1.637 0.447 -2.301 -0.039 0.170 0.842 RESID 42 (A): 0.799 0.052 -3.192 0.058 -0.503 0.305 RESID 43 (Q): -2.720 -0.057 -2.293 0.224 -0.868 0.648 RESID 44 (A): 2.161 0.071 -1.072 0.128 -1.234 0.350 RESID 45 (I): 2.056 -0.350 -2.202 -0.148 -0.519 -0.076 RESID 46 (L): -0.054 -0.103 0.157 -0.337 0.501 -0.164 RESID 47 (A): 2.013 -0.247 -2.854 0.634 -0.362 0.976 RESID 48 (Q): -1.484 -0.231 -3.187 -0.184 -0.685 -0.563 RESID 49 (H): 0.239 0.157 -1.680 1.259 1.320 -0.336 RESID 50 (K): -3.649 -0.023 -2.612 0.471 0.170 -0.072 RESID 51 (E): -1.196 0.185 -2.144 -0.048 0.816 0.454 RESID 52 (R): 2.541 0.082 -0.573 0.740 -0.101 0.127 RESID 53 (K): 1.193 -0.276 -0.850 -0.129 -0.685 0.391 RESID 54 (T): -4.567 -0.223 -1.889 -1.839 -0.638 -0.288 RESID 55 (W): -2.197 0.129 -1.331 -1.452 -0.312 1.053 RESID 56 (S): 5.528 -0.177 -3.881 -0.735 0.006 0.840 RESID 57 (L): -0.100 -1.159 -3.181 0.355 -0.959 0.112 RESID 58 (D): -2.401 -0.418 -0.748 0.521 -0.609 -0.324 RESID 59 (E): -1.001 -0.377 -1.354 -0.247 -0.162 -0.322 RESID 60 (F): 1.758 0.100 -3.335 0.688 -0.161 0.262 RESID 61 (V): 3.525 -0.158 -2.792 0.625 -0.156 1.364 RESID 62 (Q): 0.825 -0.447 -4.927 1.637 -1.016 -0.354 RESID 63 (V): -3.228 0.370 -1.026 1.804 -0.705 -0.491 RESID 64 (V): 2.304 -0.262 -1.357 0.450 -0.142 -0.201 RESID 65 (R): -0.120 -0.281 -1.366 1.654 -0.192 1.205 RESID 66 (D): -0.857 0.001 -0.825 1.094 1.413 -0.396 RESID 67 (F): -5.535 0.108 -1.730 1.569 2.219 0.950 RESID 68 (S): -6.374 -0.081 -0.114 -0.610 1.816 0.676 RESID 69 (E): -2.240 0.041 -2.791 0.186 -0.863 0.959 RESID 70 (C): 5.501 -0.541 -3.151 2.053 -1.131 -0.422 RESID 71 (G): 9.833 ----- -1.399 0.753 ----- -0.020 RESID 72 (S): 7.754 -0.158 0.532 2.502 0.003 2.390 RESID 73 (A): 3.161 -0.038 -2.306 -0.031 0.179 0.305 RESID 74 (K): 3.656 0.069 -3.437 0.758 0.023 0.404 RESID 75 (R): 2.666 0.171 -2.277 -0.470 -1.651 -0.387 RESID 76 (D): -1.529 0.062 -6.326 1.506 0.876 -1.074 RESID 77 (G): -4.092 ----- -2.495 10.790 ----- 0.078 RESID 78 (D): -0.727 -1.940 -2.215 0.628 -0.391 -0.934 RESID 79 (L): 2.391 -0.357 -2.009 -0.480 -0.213 0.628 RESID 80 (G): -1.011 ----- -4.488 0.528 ----- 0.380 RESID 81 (M): 0.205 0.266 -1.788 -3.054 -2.062 -0.276 RESID 82 (V): 4.109 -0.209 -1.845 1.689 -1.133 0.328 RESID 83 (E): -1.101 0.218 0.032 -0.393 -1.211 0.092 RESID 84 (S): 2.845 0.263 -2.873 -0.330 -0.472 0.154 RESID 85 (G): -1.424 ----- -2.578 -0.159 ----- 1.692 RESID 86 (T): 3.561 -0.272 -2.596 2.054 -0.381 0.595 RESID 87 (Y): 0.778 -0.293 -3.485 0.220 -1.089 0.859 RESID 88 (T): -3.610 -0.117 -2.213 0.461 0.559 -0.756 RESID 89 (E): 1.120 0.232 -1.832 1.383 -0.412 0.288 RESID 90 (G): -5.757 ----- -1.591 0.981 ----- -0.413 RESID 91 (F): -1.355 -0.698 -1.694 0.226 -0.375 -0.135 RESID 92 (D): 1.570 -0.162 -2.093 0.791 -0.511 0.209 RESID 93 (T): 2.118 -0.382 -2.092 1.099 -0.257 0.434 RESID 94 (V): -2.624 -0.261 -0.904 -0.816 0.437 -0.560 RESID 95 (A): 0.983 -0.593 -0.470 0.651 -0.360 0.847 RESID 96 (F): -1.636 -0.383 -4.253 2.784 -2.841 0.676 RESID 97 (S): -2.441 0.140 -2.753 -1.093 0.849 -0.366 RESID 98 (L): 1.490 0.001 -0.639 -0.282 0.664 -1.013 RESID 99 (K): 5.121 -0.081 -2.744 -0.360 -0.623 0.813 RESID 100 (S): -0.404 -0.879 -2.762 0.626 -0.615 0.064 RESID 101 (G): 1.594 ----- -3.793 -0.243 ----- 0.002 RESID 102 (E): 1.533 -0.228 -2.837 0.695 -1.288 0.148 RESID 103 (V): -2.235 0.535 -2.363 -2.399 1.180 -0.803 RESID 104 (S): 1.274 -0.303 -3.635 -0.158 2.301 0.418 RESID 105 (A): -6.191 0.017 -3.251 0.153 -1.709 -1.038 RESID 106 (P): ----- 0.351 -1.185 0.406 -0.415 ----- RESID 107 (V): 0.137 0.361 -3.939 -3.154 1.840 1.062 RESID 108 (E): 1.998 0.071 -2.236 0.706 -2.100 0.329 RESID 109 (T): -2.753 0.058 0.029 0.869 1.696 0.603 RESID 110 (E): -2.176 0.272 -2.811 -0.931 -1.100 0.705 RESID 111 (L): 2.287 -0.064 -3.488 -0.889 -1.453 0.848 RESID 112 (G): 2.156 ----- -5.501 -1.041 ----- -0.179 RESID 113 (V): 0.094 -0.135 -4.161 -0.480 -0.023 0.557 RESID 114 (H): -1.889 0.096 0.681 -0.482 -1.959 0.694 RESID 115 (L): -6.703 -0.386 -2.538 0.178 -0.863 0.179 RESID 116 (I): -0.134 -0.399 -4.728 0.869 0.438 0.399 RESID 117 (Y): 4.586 0.091 -0.667 -1.494 -0.416 0.989 RESID 118 (R): 3.701 0.400 -2.745 -0.357 -1.208 -0.768 RESID 119 (V): 0.174 -0.691 -3.458 2.883 -1.817 -0.549 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 115 Average Difference: -0.271 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 118 Average Difference: 0.099 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 2.741 ppm Count: 118 Average Difference: 2.404 +/- 1.323 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 118 Average Difference: -0.213 +/- 1.500 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 110 Average Difference: 0.235 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 115 Average Difference: -0.163 +/- 0.683 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 114.204 0.781 RESID 2 (T): HA 4.233 4.233 4.781 -0.548 RESID 2 (T): C 170.697 170.697 173.481 -2.784 RESID 2 (T): CA 61.775 61.775 61.999 -0.224 RESID 2 (T): CB 69.429 69.429 71.453 -2.024 RESID 2 (T): H 8.140 8.140 8.482 -0.342 RESID 3 (E): N 121.736 121.736 123.067 -1.331 RESID 3 (E): HA 5.206 5.206 5.353 -0.147 RESID 3 (E): C 173.028 173.028 175.508 -2.480 RESID 3 (E): CA 54.900 54.900 55.399 -0.499 RESID 3 (E): CB 31.659 31.659 31.420 0.239 RESID 3 (E): H 8.108 8.108 8.629 -0.521 RESID 4 (R): N 120.713 120.713 123.546 -2.833 RESID 4 (R): HA 4.360 4.360 4.441 -0.081 RESID 4 (R): C 170.103 170.103 173.694 -3.591 RESID 4 (R): CA 53.816 53.816 53.461 0.355 RESID 4 (R): CB 35.162 35.162 33.488 1.674 RESID 4 (R): H 8.309 8.309 8.507 -0.198 RESID 5 (H): N 121.423 121.423 120.698 0.725 RESID 5 (H): HA 5.197 5.197 4.445 0.752 RESID 5 (H): C 170.917 170.917 172.850 -1.933 RESID 5 (H): CA 52.151 52.151 54.100 -1.949 RESID 5 (H): CB 29.920 29.920 30.909 -0.989 RESID 5 (H): H 8.591 8.591 8.163 0.428 RESID 6 (F): N 122.961 122.961 120.699 2.262 RESID 6 (F): HA 6.042 6.042 4.409 1.633 RESID 6 (F): C 171.599 171.599 172.860 -1.261 RESID 6 (F): CA 55.284 55.284 54.278 1.006 RESID 6 (F): CB 43.276 43.276 39.502 3.774 RESID 6 (F): H 7.523 7.523 7.977 -0.454 RESID 7 (Y): N 119.822 119.822 117.165 2.657 RESID 7 (Y): HA 5.692 5.692 5.198 0.494 RESID 7 (Y): C 173.785 173.785 174.573 -0.788 RESID 7 (Y): CA 55.865 55.865 56.623 -0.758 RESID 7 (Y): CB 44.067 44.067 41.250 2.817 RESID 7 (Y): H 9.313 9.313 8.076 1.237 RESID 8 (H): N 114.648 114.648 115.762 -1.114 RESID 8 (H): HA 6.178 6.178 5.876 0.302 RESID 8 (H): C 170.959 170.959 174.238 -3.279 RESID 8 (H): CA 54.875 54.875 53.356 1.519 RESID 8 (H): CB 36.453 36.453 34.275 2.179 RESID 8 (H): H 9.369 9.369 8.677 0.692 RESID 9 (V): N 120.650 120.650 119.796 0.854 RESID 9 (V): HA 3.561 3.561 3.994 -0.433 RESID 9 (V): C 170.078 170.078 173.946 -3.868 RESID 9 (V): CA 61.367 61.367 61.274 0.093 RESID 9 (V): CB 34.926 34.926 33.528 1.398 RESID 9 (V): H 8.936 8.936 8.139 0.797 RESID 10 (L): N 125.870 125.870 129.773 -3.903 RESID 10 (L): HA 4.614 4.614 4.787 -0.173 RESID 10 (L): C 171.186 171.186 175.377 -4.191 RESID 10 (L): CA 52.217 52.217 53.737 -1.520 RESID 10 (L): CB 46.523 46.523 43.512 3.011 RESID 10 (L): H 7.452 7.452 8.400 -0.948 RESID 11 (V): N 128.355 128.355 125.888 2.467 RESID 11 (V): HA 4.086 4.086 4.345 -0.259 RESID 11 (V): C 173.155 173.155 174.568 -1.413 RESID 11 (V): CA 61.124 61.124 61.885 -0.760 RESID 11 (V): CB 32.522 32.522 32.897 -0.375 RESID 11 (V): H 9.422 9.422 8.735 0.687 RESID 12 (K): N 123.610 123.610 128.105 -4.495 RESID 12 (K): HA 4.215 4.215 4.457 -0.242 RESID 12 (K): C 170.645 170.645 175.185 -4.540 RESID 12 (K): CA 56.259 56.259 56.057 0.202 RESID 12 (K): CB 34.702 34.702 34.416 0.286 RESID 12 (K): H 9.071 9.071 8.646 0.424 RESID 13 (H): N 110.414 110.414 115.064 -4.650 RESID 13 (H): HA 4.396 4.396 4.745 -0.349 RESID 13 (H): C 172.651 172.651 174.623 -1.972 RESID 13 (H): CA 54.368 54.368 55.629 -1.261 RESID 13 (H): CB 33.731 33.731 32.289 1.442 RESID 13 (H): H 6.186 6.186 7.928 -1.742 RESID 14 (K): N 115.373 115.373 121.121 -5.748 RESID 14 (K): HA 4.074 4.074 3.896 0.178 RESID 14 (K): C 172.860 172.860 176.949 -4.089 RESID 14 (K): CA 58.131 58.131 57.712 0.419 RESID 14 (K): CB 32.074 32.074 31.866 0.208 RESID 14 (K): H 9.074 9.074 8.178 0.896 RESID 15 (D): N 119.786 119.786 118.233 1.553 RESID 15 (D): HA 5.117 5.117 4.569 0.548 RESID 15 (D): C 173.969 173.969 176.874 -2.905 RESID 15 (D): CA 54.644 54.644 54.383 0.262 RESID 15 (D): CB 41.772 41.772 41.490 0.282 RESID 15 (D): H 8.951 8.951 7.205 1.746 RESID 16 (V): N 113.297 113.297 116.957 -3.660 RESID 16 (V): HA 4.353 4.353 4.121 0.232 RESID 16 (V): C 172.635 172.635 176.194 -3.559 RESID 16 (V): CA 60.510 60.510 60.946 -0.436 RESID 16 (V): CB 31.450 31.450 32.317 -0.867 RESID 16 (V): H 6.826 6.826 7.359 -0.533 RESID 17 (R): N 119.898 119.898 120.856 -0.958 RESID 17 (R): HA 3.990 3.990 4.140 -0.150 RESID 17 (R): C 174.690 174.690 176.838 -2.148 RESID 17 (R): CA 58.501 58.501 58.212 0.289 RESID 17 (R): CB 29.664 29.664 30.680 -1.016 RESID 17 (R): H 8.305 8.305 8.619 -0.314 RESID 18 (R): N 116.580 116.580 117.161 -0.581 RESID 18 (R): HA 4.643 4.643 4.710 -0.067 RESID 18 (R): C 171.330 171.330 174.512 -3.182 RESID 18 (R): CA 53.059 53.059 53.725 -0.666 RESID 18 (R): CB 29.538 29.538 29.852 -0.314 RESID 18 (R): H 8.304 8.304 8.490 -0.186 RESID 19 (P): HA 4.177 4.177 4.341 -0.164 RESID 19 (P): C 171.575 171.575 176.919 -5.344 RESID 19 (P): CA 62.693 62.693 63.537 -0.844 RESID 19 (P): CB 27.756 27.756 32.127 -4.371 RESID 20 (S): N 119.112 119.112 114.773 4.339 RESID 20 (S): HA 5.172 5.172 4.329 0.843 RESID 20 (S): C 171.036 171.036 174.009 -2.973 RESID 20 (S): CA 56.630 56.630 57.979 -1.349 RESID 20 (S): CB 65.310 65.310 64.026 1.284 RESID 20 (S): H 8.587 8.587 7.897 0.690 RESID 21 (S): N 116.758 116.758 118.056 -1.298 RESID 21 (S): HA 4.448 4.448 4.557 -0.109 RESID 21 (S): C 173.204 173.204 173.177 0.027 RESID 21 (S): CA 57.984 57.984 57.721 0.263 RESID 21 (S): CB 63.579 63.579 62.976 0.603 RESID 21 (S): H 9.000 9.000 8.283 0.717 RESID 22 (L): N 129.332 129.332 128.372 0.960 RESID 22 (L): HA 4.560 4.560 4.493 0.067 RESID 22 (L): C 172.591 172.591 175.560 -2.969 RESID 22 (L): CA 53.332 53.332 52.308 1.024 RESID 22 (L): CB 41.996 41.996 39.913 2.083 RESID 22 (L): H 8.292 8.292 7.991 0.301 RESID 23 (A): N 125.266 125.266 124.807 0.459 RESID 23 (A): HA 4.174 4.174 4.868 -0.694 RESID 23 (A): C 176.009 176.009 175.462 0.547 RESID 23 (A): CA 50.357 50.357 49.533 0.824 RESID 23 (A): CB 18.298 18.298 19.797 -1.499 RESID 23 (A): H 7.521 7.521 7.358 0.163 RESID 24 (P): HA 4.406 4.406 4.395 0.011 RESID 24 (P): C 175.951 175.951 176.714 -0.763 RESID 24 (P): CA 64.918 64.918 64.506 0.412 RESID 24 (P): CB 31.480 31.480 32.112 -0.632 RESID 25 (R): N 113.570 113.570 118.638 -5.068 RESID 25 (R): HA 3.997 3.997 4.365 -0.368 RESID 25 (R): C 173.076 173.076 176.700 -3.624 RESID 25 (R): CA 57.993 57.993 57.008 0.985 RESID 25 (R): CB 29.623 29.623 29.739 -0.116 RESID 25 (R): H 7.997 7.997 8.370 -0.373 RESID 26 (N): N 118.698 118.698 116.592 2.106 RESID 26 (N): HA 4.684 4.684 4.772 -0.088 RESID 26 (N): C 171.211 171.211 173.664 -2.453 RESID 26 (N): CA 51.481 51.481 52.088 -0.607 RESID 26 (N): CB 36.343 36.343 39.206 -2.863 RESID 26 (N): H 7.314 7.314 8.228 -0.914 RESID 27 (K): N 122.069 122.069 120.368 1.701 RESID 27 (K): HA 3.545 3.545 4.162 -0.617 RESID 27 (K): C 175.308 175.308 177.596 -2.288 RESID 27 (K): CA 58.932 58.932 58.501 0.431 RESID 27 (K): CB 32.223 32.223 32.617 -0.394 RESID 27 (K): H 6.739 6.739 7.917 -1.178 RESID 28 (G): N 115.186 115.186 111.663 3.523 RESID 28 (G): C 172.044 172.044 174.089 -2.045 RESID 28 (G): CA 44.167 44.167 44.756 -0.589 RESID 28 (G): H 9.170 9.170 8.612 0.558 RESID 29 (E): N 123.612 123.612 121.956 1.656 RESID 29 (E): HA 3.988 3.988 4.437 -0.449 RESID 29 (E): C 173.511 173.511 175.148 -1.637 RESID 29 (E): CA 57.456 57.456 55.836 1.620 RESID 29 (E): CB 29.848 29.848 30.990 -1.142 RESID 29 (E): H 8.247 8.247 7.755 0.492 RESID 30 (K): N 127.143 127.143 123.799 3.344 RESID 30 (K): HA 4.136 4.136 4.480 -0.344 RESID 30 (K): C 173.356 173.356 175.320 -1.964 RESID 30 (K): CA 57.006 57.006 55.234 1.772 RESID 30 (K): CB 32.352 32.352 35.292 -2.940 RESID 30 (K): H 8.580 8.580 8.212 0.368 RESID 31 (I): N 125.431 125.431 121.725 3.706 RESID 31 (I): HA 4.126 4.126 4.367 -0.241 RESID 31 (I): C 172.968 172.968 175.756 -2.788 RESID 31 (I): CA 58.365 58.365 61.093 -2.728 RESID 31 (I): CB 35.846 35.846 39.630 -3.784 RESID 31 (I): H 8.136 8.136 8.529 -0.393 RESID 32 (T): N 116.000 116.000 121.261 -5.261 RESID 32 (T): HA 4.391 4.391 4.439 -0.048 RESID 32 (T): C 172.242 172.242 174.521 -2.279 RESID 32 (T): CA 60.626 60.626 61.367 -0.741 RESID 32 (T): CB 69.692 69.692 69.345 0.347 RESID 32 (T): H 8.501 8.501 8.509 -0.008 RESID 33 (R): N 122.696 122.696 121.778 0.918 RESID 33 (R): HA 4.516 4.516 4.503 0.013 RESID 33 (R): C 171.016 171.016 175.684 -4.668 RESID 33 (R): CA 55.200 55.200 56.030 -0.830 RESID 33 (R): CB 29.990 29.990 31.290 -1.300 RESID 33 (R): H 7.156 7.156 7.986 -0.830 RESID 34 (S): N 117.773 117.773 114.183 3.590 RESID 34 (S): HA 4.536 4.536 4.889 -0.353 RESID 34 (S): C 172.654 172.654 175.889 -3.235 RESID 34 (S): CA 57.072 57.072 57.558 -0.486 RESID 34 (S): CB 65.763 65.763 64.728 1.035 RESID 34 (S): H 9.144 9.144 8.225 0.919 RESID 35 (R): N 122.568 122.568 121.830 0.738 RESID 35 (R): HA 3.362 3.362 4.057 -0.695 RESID 35 (R): C 174.904 174.904 177.760 -2.856 RESID 35 (R): CA 60.234 60.234 59.043 1.191 RESID 35 (R): CB 29.363 29.363 28.947 0.416 RESID 35 (R): H 8.904 8.904 8.840 0.064 RESID 36 (A): N 120.049 120.049 119.416 0.633 RESID 36 (A): HA 3.861 3.861 4.098 -0.237 RESID 36 (A): C 177.495 177.495 179.723 -2.228 RESID 36 (A): CA 54.849 54.849 54.489 0.360 RESID 36 (A): CB 17.598 17.598 17.849 -0.251 RESID 36 (A): H 8.120 8.120 8.426 -0.306 RESID 37 (D): N 118.222 118.222 118.800 -0.578 RESID 37 (D): HA 4.313 4.313 4.436 -0.123 RESID 37 (D): C 176.547 176.547 177.915 -1.368 RESID 37 (D): CA 56.653 56.653 57.187 -0.534 RESID 37 (D): CB 40.656 40.656 40.906 -0.250 RESID 37 (D): H 7.877 7.877 8.106 -0.229 RESID 38 (A): N 124.726 124.726 122.943 1.783 RESID 38 (A): HA 3.928 3.928 4.047 -0.119 RESID 38 (A): C 175.791 175.791 179.593 -3.802 RESID 38 (A): CA 55.163 55.163 54.995 0.168 RESID 38 (A): CB 18.040 18.040 18.433 -0.393 RESID 38 (A): H 8.269 8.269 7.281 0.988 RESID 39 (I): N 119.010 119.010 117.823 1.187 RESID 39 (I): HA 3.476 3.476 3.495 -0.019 RESID 39 (I): C 175.129 175.129 178.125 -2.996 RESID 39 (I): CA 65.121 65.121 66.044 -0.923 RESID 39 (I): CB 37.411 37.411 37.618 -0.207 RESID 39 (I): H 7.974 7.974 7.755 0.219 RESID 40 (N): N 117.393 117.393 117.629 -0.236 RESID 40 (N): HA 4.332 4.332 4.480 -0.148 RESID 40 (N): C 175.608 175.608 177.635 -2.027 RESID 40 (N): CA 55.865 55.865 55.904 -0.039 RESID 40 (N): CB 37.589 37.589 38.669 -1.080 RESID 40 (N): H 8.122 8.122 7.520 0.602 RESID 41 (L): N 123.846 123.846 122.019 1.827 RESID 41 (L): HA 4.127 4.127 3.683 0.444 RESID 41 (L): C 175.147 175.147 177.711 -2.564 RESID 41 (L): CA 57.816 57.816 58.001 -0.184 RESID 41 (L): CB 41.589 41.589 41.164 0.425 RESID 41 (L): H 8.220 8.220 7.904 0.316 RESID 42 (A): N 120.677 120.677 119.550 1.127 RESID 42 (A): HA 3.763 3.763 3.687 0.076 RESID 42 (A): C 176.512 176.512 179.673 -3.161 RESID 42 (A): CA 55.411 55.411 55.305 0.106 RESID 42 (A): CB 17.619 17.619 18.103 -0.484 RESID 42 (A): H 7.959 7.959 7.624 0.335 RESID 43 (Q): N 114.196 114.196 117.136 -2.940 RESID 43 (Q): HA 3.963 3.963 4.012 -0.049 RESID 43 (Q): C 176.189 176.189 178.503 -2.314 RESID 43 (Q): CA 58.629 58.629 58.423 0.206 RESID 43 (Q): CB 27.777 27.777 28.633 -0.855 RESID 43 (Q): H 8.275 8.275 7.606 0.669 RESID 44 (A): N 124.632 124.632 122.427 2.205 RESID 44 (A): HA 4.092 4.092 4.023 0.069 RESID 44 (A): C 178.108 178.108 179.302 -1.194 RESID 44 (A): CA 54.752 54.752 54.663 0.088 RESID 44 (A): CB 17.241 17.241 18.497 -1.256 RESID 44 (A): H 8.134 8.134 7.867 0.267 RESID 45 (I): N 120.659 120.659 118.490 2.169 RESID 45 (I): HA 3.323 3.323 3.716 -0.393 RESID 45 (I): C 176.240 176.240 178.454 -2.214 RESID 45 (I): CA 65.254 65.254 65.155 0.099 RESID 45 (I): CB 37.531 37.531 37.973 -0.442 RESID 45 (I): H 7.970 7.970 8.071 -0.101 RESID 46 (L): N 117.950 117.950 118.163 -0.213 RESID 46 (L): HA 4.223 4.223 4.319 -0.096 RESID 46 (L): C 177.868 177.868 177.552 0.316 RESID 46 (L): CA 57.585 57.585 57.865 -0.280 RESID 46 (L): CB 41.627 41.627 41.081 0.546 RESID 46 (L): H 7.360 7.360 7.517 -0.157 RESID 47 (A): N 120.942 120.942 119.174 1.768 RESID 47 (A): HA 4.072 4.072 4.439 -0.366 RESID 47 (A): C 176.501 176.501 178.975 -2.474 RESID 47 (A): CA 53.869 53.869 53.138 0.731 RESID 47 (A): CB 17.600 17.600 18.095 -0.495 RESID 47 (A): H 8.135 8.135 7.172 0.963 RESID 48 (Q): N 116.773 116.773 117.787 -1.014 RESID 48 (Q): HA 3.947 3.947 4.204 -0.257 RESID 48 (Q): C 173.703 173.703 176.894 -3.191 RESID 48 (Q): CA 57.455 57.455 57.636 -0.181 RESID 48 (Q): CB 27.999 27.999 28.841 -0.842 RESID 48 (Q): H 7.615 7.615 8.098 -0.483 RESID 49 (H): N 116.736 116.736 115.618 1.118 RESID 49 (H): HA 4.686 4.686 4.493 0.193 RESID 49 (H): C 172.191 172.191 173.919 -1.728 RESID 49 (H): CA 53.597 53.597 52.514 1.083 RESID 49 (H): CB 28.298 28.298 27.154 1.144 RESID 49 (H): H 7.373 7.373 7.755 -0.382 RESID 50 (K): N 119.417 119.417 122.438 -3.021 RESID 50 (K): HA 4.048 4.048 4.052 -0.004 RESID 50 (K): C 174.041 174.041 176.494 -2.453 RESID 50 (K): CA 58.207 58.207 56.931 1.276 RESID 50 (K): CB 31.869 31.869 31.215 0.654 RESID 50 (K): H 7.494 7.494 7.627 -0.133 RESID 51 (E): N 117.754 117.754 119.235 -1.481 RESID 51 (E): HA 4.097 4.097 3.852 0.245 RESID 51 (E): C 173.337 173.337 175.320 -1.983 RESID 51 (E): CA 57.273 57.273 57.183 0.090 RESID 51 (E): CB 28.391 28.391 27.311 1.080 RESID 51 (E): H 8.916 8.916 8.580 0.336 RESID 52 (R): N 118.808 118.808 116.527 2.281 RESID 52 (R): HA 4.511 4.511 4.450 0.061 RESID 52 (R): C 172.824 172.824 173.565 -0.741 RESID 52 (R): CA 55.657 55.657 54.813 0.844 RESID 52 (R): CB 31.484 31.484 31.682 -0.198 RESID 52 (R): H 7.708 7.708 7.600 0.108 RESID 53 (K): N 121.953 121.953 121.104 0.849 RESID 53 (K): HA 4.502 4.502 4.710 -0.208 RESID 53 (K): C 173.892 173.892 174.550 -0.658 RESID 53 (K): CA 56.580 56.580 56.832 -0.252 RESID 53 (K): CB 32.659 32.659 33.276 -0.617 RESID 53 (K): H 8.698 8.698 8.497 0.201 RESID 54 (T): N 109.590 109.590 113.290 -3.700 RESID 54 (T): HA 4.925 4.925 5.016 -0.091 RESID 54 (T): C 171.619 171.619 173.547 -1.928 RESID 54 (T): CA 59.929 59.929 61.538 -1.609 RESID 54 (T): CB 70.010 70.010 69.585 0.425 RESID 54 (T): H 7.485 7.485 7.686 -0.201 RESID 55 (W): N 125.280 125.280 126.973 -1.693 RESID 55 (W): HA 4.994 4.994 4.857 0.137 RESID 55 (W): C 174.476 174.476 176.077 -1.601 RESID 55 (W): CA 55.069 55.069 56.799 -1.730 RESID 55 (W): CB 31.112 31.112 30.425 0.687 RESID 55 (W): H 9.334 9.334 8.303 1.031 RESID 56 (S): N 122.007 122.007 117.554 4.453 RESID 56 (S): HA 4.681 4.681 4.790 -0.109 RESID 56 (S): C 172.033 172.033 175.425 -3.392 RESID 56 (S): CA 56.530 56.530 57.365 -0.835 RESID 56 (S): CB 65.129 65.129 65.161 -0.032 RESID 56 (S): H 9.350 9.350 8.597 0.753 RESID 57 (L): N 123.899 123.899 123.419 0.480 RESID 57 (L): HA 3.895 3.895 4.978 -1.083 RESID 57 (L): C 175.734 175.734 178.675 -2.941 RESID 57 (L): CA 58.307 58.307 57.683 0.624 RESID 57 (L): CB 40.951 40.951 41.703 -0.752 RESID 57 (L): H 8.828 8.828 8.809 0.019 RESID 58 (D): N 115.249 115.249 117.744 -2.495 RESID 58 (D): HA 4.183 4.183 4.588 -0.405 RESID 58 (D): C 176.605 176.605 177.657 -1.052 RESID 58 (D): CA 57.043 57.043 56.514 0.529 RESID 58 (D): CB 40.308 40.308 40.798 -0.490 RESID 58 (D): H 8.229 8.229 8.508 -0.279 RESID 59 (E): N 118.743 118.743 120.011 -1.268 RESID 59 (E): HA 3.912 3.912 4.321 -0.409 RESID 59 (E): C 176.819 176.819 178.171 -1.352 RESID 59 (E): CA 58.459 58.459 58.469 -0.010 RESID 59 (E): CB 30.086 30.086 29.946 0.140 RESID 59 (E): H 7.589 7.589 7.951 -0.362 RESID 60 (F): N 121.809 121.809 120.170 1.639 RESID 60 (F): HA 4.147 4.147 4.067 0.080 RESID 60 (F): C 174.448 174.448 177.783 -3.335 RESID 60 (F): CA 62.439 62.439 61.757 0.682 RESID 60 (F): CB 38.980 38.980 38.929 0.051 RESID 60 (F): H 8.055 8.055 7.789 0.266 RESID 61 (V): N 118.759 118.759 115.835 2.924 RESID 61 (V): HA 3.465 3.465 3.670 -0.205 RESID 61 (V): C 175.119 175.119 177.891 -2.772 RESID 61 (V): CA 66.454 66.454 65.708 0.746 RESID 61 (V): CB 31.345 31.345 31.013 0.332 RESID 61 (V): H 9.098 9.098 7.799 1.299 RESID 62 (Q): N 117.732 117.732 117.816 -0.084 RESID 62 (Q): HA 3.762 3.762 4.146 -0.384 RESID 62 (Q): C 172.363 172.363 177.314 -4.951 RESID 62 (Q): CA 59.025 59.025 58.118 0.907 RESID 62 (Q): CB 27.967 27.967 28.625 -0.658 RESID 62 (Q): H 7.462 7.462 7.742 -0.280 RESID 63 (V): N 113.433 113.433 118.307 -4.874 RESID 63 (V): HA 4.147 4.147 3.756 0.391 RESID 63 (V): C 176.157 176.157 177.571 -1.414 RESID 63 (V): CA 64.982 64.982 64.012 0.970 RESID 63 (V): CB 30.895 30.895 31.571 -0.676 RESID 63 (V): H 6.895 6.895 7.554 -0.659 RESID 64 (V): N 122.958 122.958 120.943 2.015 RESID 64 (V): HA 3.307 3.307 3.621 -0.314 RESID 64 (V): C 176.891 176.891 178.329 -1.438 RESID 64 (V): CA 66.872 66.872 65.897 0.975 RESID 64 (V): CB 31.240 31.240 31.042 0.198 RESID 64 (V): H 7.908 7.908 8.128 -0.220 RESID 65 (R): N 118.898 118.898 119.396 -0.498 RESID 65 (R): HA 3.754 3.754 4.071 -0.317 RESID 65 (R): C 175.082 175.082 176.491 -1.409 RESID 65 (R): CA 59.710 59.710 58.004 1.706 RESID 65 (R): CB 29.819 29.819 29.905 -0.086 RESID 65 (R): H 8.459 8.459 7.318 1.141 RESID 66 (D): N 115.125 115.125 116.491 -1.366 RESID 66 (D): HA 4.326 4.326 4.325 0.001 RESID 66 (D): C 174.721 174.721 175.577 -0.856 RESID 66 (D): CA 55.771 55.771 55.624 0.146 RESID 66 (D): CB 41.983 41.983 40.649 1.334 RESID 66 (D): H 7.446 7.446 7.881 -0.435 RESID 67 (F): N 111.221 111.221 117.123 -5.902 RESID 67 (F): HA 4.691 4.691 4.554 0.137 RESID 67 (F): C 174.114 174.114 175.956 -1.842 RESID 67 (F): CA 58.940 58.940 57.678 1.262 RESID 67 (F): CB 42.781 42.781 39.980 2.800 RESID 67 (F): H 8.044 8.044 7.165 0.879 RESID 68 (S): N 110.726 110.726 117.949 -7.223 RESID 68 (S): HA 4.313 4.313 4.460 -0.147 RESID 68 (S): C 174.559 174.559 174.507 0.052 RESID 68 (S): CA 58.905 58.905 59.334 -0.429 RESID 68 (S): CB 65.317 65.317 63.472 1.845 RESID 68 (S): H 8.462 8.462 7.841 0.621 RESID 69 (E): N 126.213 126.213 127.722 -1.509 RESID 69 (E): HA 4.650 4.650 4.641 0.009 RESID 69 (E): C 172.201 172.201 174.908 -2.707 RESID 69 (E): CA 55.493 55.493 55.362 0.131 RESID 69 (E): CB 29.575 29.575 30.159 -0.584 RESID 69 (E): H 9.298 9.298 8.124 1.174 RESID 70 (C): N 124.210 124.210 119.766 4.444 RESID 70 (C): HA 4.310 4.310 4.838 -0.528 RESID 70 (C): C 173.632 173.632 176.784 -3.152 RESID 70 (C): CA 58.718 58.718 56.895 1.823 RESID 70 (C): CB 30.055 30.055 31.282 -1.227 RESID 70 (C): H 7.610 7.610 8.454 -0.844 RESID 71 (G): N 118.767 118.767 109.451 9.316 RESID 71 (G): C 174.447 174.447 176.206 -1.759 RESID 71 (G): CA 47.313 47.313 46.946 0.367 RESID 71 (G): H 8.712 8.712 8.825 -0.113 RESID 72 (S): N 123.624 123.624 115.699 7.925 RESID 72 (S): HA 4.146 4.146 4.335 -0.189 RESID 72 (S): C 175.737 175.737 175.268 0.469 RESID 72 (S): CA 61.353 61.353 59.740 1.613 RESID 72 (S): CB 62.668 62.668 62.549 0.119 RESID 72 (S): H 10.436 10.436 8.051 2.385 RESID 73 (A): N 128.994 128.994 125.620 3.374 RESID 73 (A): HA 3.991 3.991 3.985 0.006 RESID 73 (A): C 176.885 176.885 178.285 -1.400 RESID 73 (A): CA 55.115 55.115 55.450 -0.335 RESID 73 (A): CB 18.363 18.363 18.152 0.211 RESID 73 (A): H 8.480 8.480 8.590 -0.110 RESID 74 (K): N 119.815 119.815 117.562 2.253 RESID 74 (K): HA 4.146 4.146 4.021 0.125 RESID 74 (K): C 173.942 173.942 177.930 -3.988 RESID 74 (K): CA 58.981 58.981 58.680 0.301 RESID 74 (K): CB 32.424 32.424 32.555 -0.131 RESID 74 (K): H 8.043 8.043 7.820 0.223 RESID 75 (R): N 118.332 118.332 115.806 2.526 RESID 75 (R): HA 4.742 4.742 4.512 0.230 RESID 75 (R): C 173.269 173.269 175.465 -2.196 RESID 75 (R): CA 54.048 54.048 55.051 -1.003 RESID 75 (R): CB 28.796 28.796 29.557 -0.761 RESID 75 (R): H 7.536 7.536 7.886 -0.350 RESID 76 (D): N 115.890 115.890 118.252 -2.362 RESID 76 (D): HA 4.310 4.310 4.302 0.008 RESID 76 (D): C 169.530 169.530 175.811 -6.281 RESID 76 (D): CA 56.876 56.876 55.544 1.332 RESID 76 (D): CB 39.268 39.268 38.212 1.056 RESID 76 (D): H 7.601 7.601 8.485 -0.884 RESID 77 (G): N 100.656 100.656 104.105 -3.449 RESID 77 (G): C 170.735 170.735 173.250 -2.515 RESID 77 (G): CA 56.712 56.712 45.978 10.734 RESID 77 (G): H 8.218 8.218 8.053 0.165 RESID 78 (D): N 118.744 118.744 119.081 -0.337 RESID 78 (D): HA 3.085 3.085 4.978 -1.893 RESID 78 (D): C 173.696 173.696 175.308 -1.612 RESID 78 (D): CA 54.461 54.461 52.763 1.698 RESID 78 (D): CB 41.330 41.330 42.622 -1.292 RESID 78 (D): H 6.679 6.679 7.527 -0.848 RESID 79 (L): N 127.557 127.557 125.740 1.817 RESID 79 (L): HA 4.333 4.333 4.850 -0.517 RESID 79 (L): C 175.311 175.311 177.251 -1.940 RESID 79 (L): CA 54.093 54.093 54.016 0.077 RESID 79 (L): CB 41.896 41.896 42.472 -0.576 RESID 79 (L): H 8.837 8.837 8.097 0.740 RESID 80 (G): N 109.745 109.745 110.228 -0.483 RESID 80 (G): C 169.506 169.506 173.909 -4.403 RESID 80 (G): CA 44.467 44.467 43.833 0.634 RESID 80 (G): H 8.744 8.744 8.354 0.390 RESID 81 (M): N 118.177 118.177 118.524 -0.347 RESID 81 (M): HA 4.560 4.560 4.271 0.289 RESID 81 (M): C 173.929 173.929 176.280 -2.351 RESID 81 (M): CA 53.095 53.095 56.401 -3.306 RESID 81 (M): CB 29.720 29.720 31.592 -1.872 RESID 81 (M): H 7.894 7.894 7.974 -0.080 RESID 82 (V): N 129.209 129.209 118.077 11.132 RESID 82 (V): HA 4.257 4.257 4.562 -0.305 RESID 82 (V): C 172.520 172.520 175.312 -2.792 RESID 82 (V): CA 61.786 61.786 60.515 1.271 RESID 82 (V): CB 33.979 33.979 33.771 0.208 RESID 82 (V): H 9.085 9.085 8.662 0.423 RESID 83 (E): N 125.940 125.940 123.926 2.014 RESID 83 (E): HA 4.949 4.949 4.764 0.185 RESID 83 (E): C 175.328 175.328 175.939 -0.611 RESID 83 (E): CA 54.236 54.236 54.236 0.000 RESID 83 (E): CB 31.344 31.344 33.062 -1.718 RESID 83 (E): H 8.608 8.608 8.553 0.055 RESID 84 (S): N 121.587 121.587 119.563 2.024 RESID 84 (S): HA 4.009 4.009 3.583 0.426 RESID 84 (S): C 172.341 172.341 174.995 -2.654 RESID 84 (S): CA 59.451 59.451 59.817 -0.366 RESID 84 (S): CB 62.340 62.340 62.688 -0.347 RESID 84 (S): H 8.737 8.737 8.227 0.510 RESID 85 (G): N 114.678 114.678 114.758 -0.080 RESID 85 (G): C 172.501 172.501 175.042 -2.541 RESID 85 (G): CA 45.190 45.190 45.247 -0.057 RESID 85 (G): H 10.247 10.247 8.228 2.019 RESID 86 (T): N 117.468 117.468 114.212 3.256 RESID 86 (T): HA 4.026 4.026 4.175 -0.149 RESID 86 (T): C 172.415 172.415 175.617 -3.202 RESID 86 (T): CA 64.666 64.666 63.355 1.311 RESID 86 (T): CB 69.421 69.421 69.827 -0.406 RESID 86 (T): H 8.398 8.398 7.650 0.748 RESID 87 (Y): N 123.120 123.120 121.991 1.129 RESID 87 (Y): HA 4.355 4.355 4.414 -0.059 RESID 87 (Y): C 172.035 172.035 175.427 -3.392 RESID 87 (Y): CA 57.361 57.361 57.833 -0.472 RESID 87 (Y): CB 38.651 38.651 39.198 -0.547 RESID 87 (Y): H 8.869 8.869 8.233 0.636 RESID 88 (T): N 109.212 109.212 112.936 -3.724 RESID 88 (T): HA 4.304 4.304 4.386 -0.082 RESID 88 (T): C 172.134 172.134 174.631 -2.497 RESID 88 (T): CA 61.468 61.468 61.205 0.263 RESID 88 (T): CB 70.553 70.553 69.913 0.640 RESID 88 (T): H 7.339 7.339 8.140 -0.801 RESID 89 (E): N 122.460 122.460 123.119 -0.659 RESID 89 (E): HA 4.058 4.058 3.805 0.253 RESID 89 (E): C 175.844 175.844 177.697 -1.853 RESID 89 (E): CA 59.853 59.853 58.498 1.355 RESID 89 (E): CB 29.322 29.322 29.887 -0.565 RESID 89 (E): H 8.819 8.819 8.566 0.253 RESID 90 (G): N 107.861 107.861 113.280 -5.419 RESID 90 (G): C 172.835 172.835 173.998 -1.163 RESID 90 (G): CA 46.411 46.411 45.546 0.865 RESID 90 (G): H 8.734 8.734 9.222 -0.488 RESID 91 (F): N 120.792 120.792 122.100 -1.308 RESID 91 (F): HA 3.691 3.691 4.434 -0.743 RESID 91 (F): C 173.756 173.756 175.609 -1.853 RESID 91 (F): CA 60.625 60.625 60.458 0.167 RESID 91 (F): CB 39.869 39.869 40.422 -0.553 RESID 91 (F): H 7.392 7.392 7.690 -0.298 RESID 92 (D): N 119.990 119.990 118.798 1.192 RESID 92 (D): HA 4.473 4.473 4.545 -0.072 RESID 92 (D): C 176.108 176.108 178.584 -2.476 RESID 92 (D): CA 57.792 57.792 57.798 -0.006 RESID 92 (D): CB 40.222 40.222 40.265 -0.043 RESID 92 (D): H 8.339 8.339 8.186 0.153 RESID 93 (T): N 114.592 114.592 113.379 1.213 RESID 93 (T): HA 3.807 3.807 3.978 -0.171 RESID 93 (T): C 173.478 173.478 175.718 -2.240 RESID 93 (T): CA 66.000 66.000 65.795 0.205 RESID 93 (T): CB 68.763 68.763 67.905 0.858 RESID 93 (T): H 8.609 8.609 8.715 -0.106 RESID 94 (V): N 118.669 118.669 121.523 -2.854 RESID 94 (V): HA 3.688 3.688 3.996 -0.308 RESID 94 (V): C 176.137 176.137 177.038 -0.901 RESID 94 (V): CA 64.692 64.692 65.066 -0.374 RESID 94 (V): CB 32.207 32.207 31.603 0.604 RESID 94 (V): H 6.772 6.772 7.275 -0.503 RESID 95 (A): N 123.356 123.356 123.905 -0.549 RESID 95 (A): HA 3.128 3.128 3.668 -0.540 RESID 95 (A): C 177.254 177.254 178.716 -1.462 RESID 95 (A): CA 55.202 55.202 54.898 0.305 RESID 95 (A): CB 17.905 17.905 18.128 -0.223 RESID 95 (A): H 8.890 8.890 8.140 0.750 RESID 96 (F): N 111.667 111.667 112.743 -1.076 RESID 96 (F): HA 4.170 4.170 4.614 -0.444 RESID 96 (F): C 171.898 171.898 176.704 -4.806 RESID 96 (F): CA 61.633 61.633 59.126 2.507 RESID 96 (F): CB 36.448 36.448 39.145 -2.697 RESID 96 (F): H 8.431 8.431 8.532 -0.101 RESID 97 (S): N 113.144 113.144 115.981 -2.837 RESID 97 (S): HA 4.635 4.635 4.522 0.113 RESID 97 (S): C 172.020 172.020 174.965 -2.945 RESID 97 (S): CA 58.521 58.521 59.759 -1.238 RESID 97 (S): CB 64.820 64.820 63.928 0.892 RESID 97 (S): H 7.348 7.348 7.739 -0.391 RESID 98 (L): N 121.390 121.390 120.300 1.090 RESID 98 (L): HA 4.131 4.131 4.160 -0.029 RESID 98 (L): C 175.754 175.754 176.244 -0.490 RESID 98 (L): CA 55.059 55.059 55.804 -0.745 RESID 98 (L): CB 42.757 42.757 41.521 1.236 RESID 98 (L): H 6.790 6.790 7.915 -1.125 RESID 99 (K): N 124.409 124.409 119.357 5.052 RESID 99 (K): HA 4.245 4.245 4.363 -0.118 RESID 99 (K): C 173.517 173.517 176.429 -2.912 RESID 99 (K): CA 55.439 55.439 55.786 -0.347 RESID 99 (K): CB 32.792 32.792 33.622 -0.830 RESID 99 (K): H 9.086 9.086 8.139 0.947 RESID 100 (S): N 115.642 115.642 115.791 -0.149 RESID 100 (S): HA 3.294 3.294 4.131 -0.837 RESID 100 (S): C 172.722 172.722 175.487 -2.765 RESID 100 (S): CA 60.816 60.816 59.935 0.881 RESID 100 (S): CB 62.342 62.342 62.937 -0.595 RESID 100 (S): H 8.469 8.469 8.463 0.006 RESID 101 (G): N 114.871 114.871 113.251 1.620 RESID 101 (G): C 169.465 169.465 173.416 -3.951 RESID 101 (G): CA 45.415 45.415 45.624 -0.209 RESID 101 (G): H 8.486 8.486 8.657 -0.171 RESID 102 (E): N 119.387 119.387 117.983 1.404 RESID 102 (E): HA 4.742 4.742 4.887 -0.145 RESID 102 (E): C 171.675 171.675 174.751 -3.076 RESID 102 (E): CA 55.276 55.276 54.599 0.677 RESID 102 (E): CB 32.307 32.307 33.990 -1.683 RESID 102 (E): H 7.594 7.594 7.623 -0.029 RESID 103 (V): N 119.700 119.700 123.105 -3.405 RESID 103 (V): HA 4.836 4.836 4.276 0.560 RESID 103 (V): C 173.611 173.611 175.946 -2.335 RESID 103 (V): CA 58.953 58.953 61.523 -2.570 RESID 103 (V): CB 33.653 33.653 33.105 0.548 RESID 103 (V): H 7.884 7.884 8.646 -0.762 RESID 104 (S): N 123.705 123.705 123.342 0.363 RESID 104 (S): HA 4.045 4.045 4.355 -0.310 RESID 104 (S): C 170.420 170.420 174.711 -4.291 RESID 104 (S): CA 58.515 58.515 58.090 0.425 RESID 104 (S): CB 66.400 66.400 64.128 2.272 RESID 104 (S): H 9.056 9.056 8.658 0.398 RESID 105 (A): N 117.355 117.355 124.285 -6.930 RESID 105 (A): HA 4.395 4.395 4.354 0.041 RESID 105 (A): C 172.593 172.593 176.108 -3.515 RESID 105 (A): CA 51.112 51.112 51.169 -0.057 RESID 105 (A): CB 16.566 16.566 18.049 -1.483 RESID 105 (A): H 7.269 7.269 8.388 -1.119 RESID 106 (P): HA 4.684 4.684 4.320 0.364 RESID 106 (P): C 174.527 174.527 175.620 -1.093 RESID 106 (P): CA 63.191 63.191 62.568 0.623 RESID 106 (P): CB 30.197 30.197 30.653 -0.456 RESID 107 (V): N 124.996 124.996 124.983 0.013 RESID 107 (V): HA 4.410 4.410 4.074 0.336 RESID 107 (V): C 171.642 171.642 175.678 -4.036 RESID 107 (V): CA 60.030 60.030 62.519 -2.489 RESID 107 (V): CB 34.707 34.707 32.795 1.912 RESID 107 (V): H 8.969 8.969 7.954 1.015 RESID 108 (E): N 128.257 128.257 126.909 1.348 RESID 108 (E): HA 5.188 5.188 5.052 0.136 RESID 108 (E): C 173.786 173.786 175.435 -1.649 RESID 108 (E): CA 56.033 56.033 55.267 0.766 RESID 108 (E): CB 31.648 31.648 32.985 -1.337 RESID 108 (E): H 8.971 8.971 8.639 0.332 RESID 109 (T): N 115.774 115.774 118.333 -2.559 RESID 109 (T): HA 4.828 4.828 4.779 0.049 RESID 109 (T): C 173.458 173.458 174.550 -1.092 RESID 109 (T): CA 61.175 61.175 59.484 1.691 RESID 109 (T): CB 72.651 72.651 70.191 2.460 RESID 109 (T): H 9.378 9.378 8.770 0.608 RESID 110 (E): N 118.681 118.681 120.687 -2.006 RESID 110 (E): HA 4.354 4.354 4.114 0.239 RESID 110 (E): C 174.619 174.619 177.347 -2.728 RESID 110 (E): CA 58.130 58.130 58.850 -0.720 RESID 110 (E): CB 28.500 28.500 29.459 -0.959 RESID 110 (E): H 9.445 9.445 8.784 0.661 RESID 111 (L): N 118.396 118.396 117.889 0.507 RESID 111 (L): HA 4.235 4.235 4.317 -0.082 RESID 111 (L): C 173.650 173.650 177.293 -3.643 RESID 111 (L): CA 55.074 55.074 55.847 -0.773 RESID 111 (L): CB 41.376 41.376 42.797 -1.421 RESID 111 (L): H 8.849 8.849 7.880 0.969 RESID 112 (G): N 103.523 103.523 101.690 1.833 RESID 112 (G): C 166.641 166.641 172.153 -5.512 RESID 112 (G): CA 43.820 43.820 45.127 -1.307 RESID 112 (G): H 7.437 7.437 7.808 -0.371 RESID 113 (V): N 121.766 121.766 121.626 0.140 RESID 113 (V): HA 4.636 4.636 4.876 -0.240 RESID 113 (V): C 171.516 171.516 175.638 -4.122 RESID 113 (V): CA 61.125 61.125 61.506 -0.381 RESID 113 (V): CB 32.510 32.510 31.681 0.829 RESID 113 (V): H 8.870 8.870 7.995 0.875 RESID 114 (H): N 125.383 125.383 127.177 -1.794 RESID 114 (H): HA 5.669 5.669 5.594 0.075 RESID 114 (H): C 174.524 174.524 173.863 0.661 RESID 114 (H): CA 53.960 53.960 54.398 -0.438 RESID 114 (H): CB 30.978 30.978 33.365 -2.387 RESID 114 (H): H 9.850 9.850 9.223 0.627 RESID 115 (L): N 117.609 117.609 123.567 -5.958 RESID 115 (L): HA 4.330 4.330 4.718 -0.388 RESID 115 (L): C 172.779 172.779 175.241 -2.462 RESID 115 (L): CA 54.545 54.545 54.475 0.070 RESID 115 (L): CB 43.651 43.651 44.531 -0.880 RESID 115 (L): H 8.459 8.459 8.297 0.162 RESID 116 (I): N 124.233 124.233 124.339 -0.106 RESID 116 (I): HA 4.391 4.391 4.769 -0.378 RESID 116 (I): C 169.528 169.528 174.296 -4.768 RESID 116 (I): CA 60.408 60.408 59.578 0.830 RESID 116 (I): CB 40.360 40.360 39.845 0.515 RESID 116 (I): H 8.597 8.597 8.132 0.465 RESID 117 (Y): N 126.661 126.661 121.857 4.804 RESID 117 (Y): HA 5.020 5.020 4.961 0.059 RESID 117 (Y): C 171.915 171.915 172.568 -0.653 RESID 117 (Y): CA 54.073 54.073 55.593 -1.520 RESID 117 (Y): CB 40.842 40.842 41.309 -0.467 RESID 117 (Y): H 8.646 8.646 7.656 0.990 RESID 118 (R): N 126.514 126.514 122.698 3.816 RESID 118 (R): HA 4.686 4.686 4.321 0.365 RESID 118 (R): C 171.048 171.048 173.734 -2.686 RESID 118 (R): CA 54.269 54.269 54.511 -0.242 RESID 118 (R): CB 30.628 30.628 31.676 -1.048 RESID 118 (R): H 7.162 7.162 7.938 -0.776 RESID 119 (V): N 124.856 124.856 124.078 0.778 RESID 119 (V): HA 3.446 3.446 4.135 -0.689 RESID 119 (V): C 171.576 171.576 175.129 -3.553 RESID 119 (V): CA 62.315 62.315 59.499 2.816 RESID 119 (V): CB 32.676 32.676 34.979 -2.303 RESID 119 (V): H 7.418 7.418 7.962 -0.544 N HA C CA CB H RESID 3 (E): -1.331 -0.147 -2.480 -0.499 0.239 -0.521 RESID 4 (R): -2.833 -0.081 -3.591 0.355 1.674 -0.198 RESID 5 (H): 0.725 0.752 -1.933 -1.949 -0.989 0.428 RESID 6 (F): 2.262 1.633 -1.261 1.006 3.774 -0.454 RESID 7 (Y): 2.657 0.494 -0.788 -0.758 2.817 1.237 RESID 8 (H): -1.114 0.302 -3.279 1.519 2.179 0.692 RESID 9 (V): 0.854 -0.433 -3.868 0.093 1.398 0.797 RESID 10 (L): -3.903 -0.173 -4.191 -1.520 3.011 -0.948 RESID 11 (V): 2.467 -0.259 -1.413 -0.760 -0.375 0.687 RESID 12 (K): -4.495 -0.242 -4.540 0.202 0.286 0.424 RESID 13 (H): -4.650 -0.349 -1.972 -1.261 1.442 -1.742 RESID 14 (K): -5.748 0.178 -4.089 0.419 0.208 0.896 RESID 15 (D): 1.553 0.548 -2.905 0.262 0.282 1.746 RESID 16 (V): -3.660 0.232 -3.559 -0.436 -0.867 -0.533 RESID 17 (R): -0.958 -0.150 -2.148 0.289 -1.016 -0.314 RESID 18 (R): -0.581 -0.067 -3.182 -0.666 -0.314 -0.186 RESID 19 (P): ----- -0.164 -5.344 -0.844 -4.371 ----- RESID 20 (S): 4.339 0.843 -2.973 -1.349 1.284 0.690 RESID 21 (S): -1.298 -0.109 0.027 0.263 0.603 0.717 RESID 22 (L): 0.960 0.067 -2.969 1.024 2.083 0.301 RESID 23 (A): 0.459 -0.694 0.547 0.824 -1.499 0.163 RESID 24 (P): ----- 0.011 -0.763 0.412 -0.632 ----- RESID 25 (R): -5.068 -0.368 -3.624 0.985 -0.116 -0.373 RESID 26 (N): 2.106 -0.088 -2.453 -0.607 -2.863 -0.914 RESID 27 (K): 1.701 -0.617 -2.288 0.431 -0.394 -1.178 RESID 28 (G): 3.523 ----- -2.045 -0.589 ----- 0.558 RESID 29 (E): 1.656 -0.449 -1.637 1.620 -1.142 0.492 RESID 30 (K): 3.344 -0.344 -1.964 1.772 -2.940 0.368 RESID 31 (I): 3.706 -0.241 -2.788 -2.728 -3.784 -0.393 RESID 32 (T): -5.261 -0.048 -2.279 -0.741 0.347 -0.008 RESID 33 (R): 0.918 0.013 -4.668 -0.830 -1.300 -0.830 RESID 34 (S): 3.590 -0.353 -3.235 -0.486 1.035 0.919 RESID 35 (R): 0.738 -0.695 -2.856 1.191 0.416 0.064 RESID 36 (A): 0.633 -0.237 -2.228 0.360 -0.251 -0.306 RESID 37 (D): -0.578 -0.123 -1.368 -0.534 -0.250 -0.229 RESID 38 (A): 1.783 -0.119 -3.802 0.168 -0.393 0.988 RESID 39 (I): 1.187 -0.019 -2.996 -0.923 -0.207 0.219 RESID 40 (N): -0.236 -0.148 -2.027 -0.039 -1.080 0.602 RESID 41 (L): 1.827 0.444 -2.564 -0.184 0.425 0.316 RESID 42 (A): 1.127 0.076 -3.161 0.106 -0.484 0.335 RESID 43 (Q): -2.940 -0.049 -2.314 0.206 -0.855 0.669 RESID 44 (A): 2.205 0.069 -1.194 0.088 -1.256 0.267 RESID 45 (I): 2.169 -0.393 -2.214 0.099 -0.442 -0.101 RESID 46 (L): -0.213 -0.096 0.316 -0.280 0.546 -0.157 RESID 47 (A): 1.768 -0.366 -2.474 0.731 -0.495 0.963 RESID 48 (Q): -1.014 -0.257 -3.191 -0.181 -0.842 -0.483 RESID 49 (H): 1.118 0.193 -1.728 1.083 1.144 -0.382 RESID 50 (K): -3.021 -0.004 -2.453 1.276 0.654 -0.133 RESID 51 (E): -1.481 0.245 -1.983 0.090 1.080 0.336 RESID 52 (R): 2.281 0.061 -0.741 0.844 -0.198 0.108 RESID 53 (K): 0.849 -0.208 -0.658 -0.252 -0.617 0.201 RESID 54 (T): -3.700 -0.091 -1.928 -1.609 0.425 -0.201 RESID 55 (W): -1.693 0.137 -1.601 -1.730 0.687 1.031 RESID 56 (S): 4.453 -0.109 -3.392 -0.835 -0.032 0.753 RESID 57 (L): 0.480 -1.083 -2.941 0.624 -0.752 0.019 RESID 58 (D): -2.495 -0.405 -1.052 0.529 -0.490 -0.279 RESID 59 (E): -1.268 -0.409 -1.352 -0.010 0.140 -0.362 RESID 60 (F): 1.639 0.080 -3.335 0.682 0.051 0.266 RESID 61 (V): 2.924 -0.205 -2.772 0.746 0.332 1.299 RESID 62 (Q): -0.084 -0.384 -4.951 0.907 -0.658 -0.280 RESID 63 (V): -4.874 0.391 -1.414 0.970 -0.676 -0.659 RESID 64 (V): 2.015 -0.314 -1.438 0.975 0.198 -0.220 RESID 65 (R): -0.498 -0.317 -1.409 1.706 -0.086 1.141 RESID 66 (D): -1.366 0.001 -0.856 0.146 1.334 -0.435 RESID 67 (F): -5.902 0.137 -1.842 1.262 2.800 0.879 RESID 68 (S): -7.223 -0.147 0.052 -0.429 1.845 0.621 RESID 69 (E): -1.509 0.009 -2.707 0.131 -0.584 1.174 RESID 70 (C): 4.444 -0.528 -3.152 1.823 -1.227 -0.844 RESID 71 (G): 9.316 ----- -1.759 0.367 ----- -0.113 RESID 72 (S): 7.925 -0.189 0.469 1.613 0.119 2.385 RESID 73 (A): 3.374 0.006 -1.400 -0.335 0.211 -0.110 RESID 74 (K): 2.253 0.125 -3.988 0.301 -0.131 0.223 RESID 75 (R): 2.526 0.230 -2.196 -1.003 -0.761 -0.350 RESID 76 (D): -2.362 0.008 -6.281 1.332 1.056 -0.884 RESID 77 (G): -3.449 ----- -2.515 10.734 ----- 0.165 RESID 78 (D): -0.337 -1.893 -1.612 1.698 -1.292 -0.848 RESID 79 (L): 1.817 -0.517 -1.940 0.077 -0.576 0.740 RESID 80 (G): -0.483 ----- -4.403 0.634 ----- 0.390 RESID 81 (M): -0.347 0.289 -2.351 -3.306 -1.872 -0.080 RESID 82 (V): 11.132 -0.305 -2.792 1.271 0.208 0.423 RESID 83 (E): 2.014 0.185 -0.611 0.000 -1.718 0.055 RESID 84 (S): 2.024 0.426 -2.654 -0.366 -0.347 0.510 RESID 85 (G): -0.080 ----- -2.541 -0.057 ----- 2.019 RESID 86 (T): 3.256 -0.149 -3.202 1.311 -0.406 0.748 RESID 87 (Y): 1.129 -0.059 -3.392 -0.472 -0.547 0.636 RESID 88 (T): -3.724 -0.082 -2.497 0.263 0.640 -0.801 RESID 89 (E): -0.659 0.253 -1.853 1.355 -0.565 0.253 RESID 90 (G): -5.419 ----- -1.163 0.865 ----- -0.488 RESID 91 (F): -1.308 -0.743 -1.853 0.167 -0.553 -0.298 RESID 92 (D): 1.192 -0.072 -2.476 -0.006 -0.043 0.153 RESID 93 (T): 1.213 -0.171 -2.240 0.205 0.858 -0.106 RESID 94 (V): -2.854 -0.308 -0.901 -0.374 0.604 -0.503 RESID 95 (A): -0.549 -0.540 -1.462 0.305 -0.223 0.750 RESID 96 (F): -1.076 -0.444 -4.806 2.507 -2.697 -0.101 RESID 97 (S): -2.837 0.113 -2.945 -1.238 0.892 -0.391 RESID 98 (L): 1.090 -0.029 -0.490 -0.745 1.236 -1.125 RESID 99 (K): 5.052 -0.118 -2.912 -0.347 -0.830 0.947 RESID 100 (S): -0.149 -0.837 -2.765 0.881 -0.595 0.006 RESID 101 (G): 1.620 ----- -3.951 -0.209 ----- -0.171 RESID 102 (E): 1.404 -0.145 -3.076 0.677 -1.683 -0.029 RESID 103 (V): -3.405 0.560 -2.335 -2.570 0.548 -0.762 RESID 104 (S): 0.363 -0.310 -4.291 0.425 2.272 0.398 RESID 105 (A): -6.930 0.041 -3.515 -0.057 -1.483 -1.119 RESID 106 (P): ----- 0.364 -1.093 0.623 -0.456 ----- RESID 107 (V): 0.013 0.336 -4.036 -2.489 1.912 1.015 RESID 108 (E): 1.348 0.136 -1.649 0.766 -1.337 0.332 RESID 109 (T): -2.559 0.049 -1.092 1.691 2.460 0.608 RESID 110 (E): -2.006 0.239 -2.728 -0.720 -0.959 0.661 RESID 111 (L): 0.507 -0.082 -3.643 -0.773 -1.421 0.969 RESID 112 (G): 1.833 ----- -5.512 -1.307 ----- -0.371 RESID 113 (V): 0.140 -0.240 -4.122 -0.381 0.829 0.875 RESID 114 (H): -1.794 0.075 0.661 -0.438 -2.387 0.627 RESID 115 (L): -5.958 -0.388 -2.462 0.070 -0.880 0.162 RESID 116 (I): -0.106 -0.378 -4.768 0.830 0.515 0.465 RESID 117 (Y): 4.804 0.059 -0.653 -1.520 -0.467 0.990 RESID 118 (R): 3.816 0.365 -2.686 -0.242 -1.048 -0.776 RESID 119 (V): 0.778 -0.689 -3.553 2.816 -2.303 -0.544 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 115 Average Difference: -0.120 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 118 Average Difference: 0.086 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 2.773 ppm Count: 118 Average Difference: 2.442 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.435 ppm Count: 118 Average Difference: -0.168 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 110 Average Difference: 0.136 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 115 Average Difference: -0.147 +/- 0.692 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 112.726 2.259 RESID 2 (T): HA 4.233 4.233 4.637 -0.404 RESID 2 (T): C 170.697 170.697 172.810 -2.113 RESID 2 (T): CA 61.775 61.775 60.704 1.071 RESID 2 (T): CB 69.429 69.429 71.237 -1.808 RESID 2 (T): H 8.140 8.140 8.086 0.054 RESID 3 (E): N 121.736 121.736 117.963 3.773 RESID 3 (E): HA 5.206 5.206 5.203 0.003 RESID 3 (E): C 173.028 173.028 175.170 -2.142 RESID 3 (E): CA 54.900 54.900 55.656 -0.756 RESID 3 (E): CB 31.659 31.659 32.202 -0.543 RESID 3 (E): H 8.108 8.108 8.482 -0.374 RESID 4 (R): N 120.713 120.713 123.341 -2.628 RESID 4 (R): HA 4.360 4.360 4.546 -0.186 RESID 4 (R): C 170.103 170.103 173.377 -3.274 RESID 4 (R): CA 53.816 53.816 53.444 0.372 RESID 4 (R): CB 35.162 35.162 34.061 1.101 RESID 4 (R): H 8.309 8.309 8.588 -0.279 RESID 5 (H): N 121.423 121.423 117.105 4.318 RESID 5 (H): HA 5.197 5.197 4.654 0.543 RESID 5 (H): C 170.917 170.917 173.219 -2.302 RESID 5 (H): CA 52.151 52.151 54.085 -1.934 RESID 5 (H): CB 29.920 29.920 30.446 -0.526 RESID 5 (H): H 8.591 8.591 7.840 0.751 RESID 6 (F): N 122.961 122.961 119.093 3.868 RESID 6 (F): HA 6.042 6.042 4.457 1.585 RESID 6 (F): C 171.599 171.599 173.067 -1.468 RESID 6 (F): CA 55.284 55.284 54.724 0.560 RESID 6 (F): CB 43.276 43.276 39.824 3.452 RESID 6 (F): H 7.523 7.523 7.843 -0.320 RESID 7 (Y): N 119.822 119.822 117.251 2.571 RESID 7 (Y): HA 5.692 5.692 5.182 0.510 RESID 7 (Y): C 173.785 173.785 174.616 -0.831 RESID 7 (Y): CA 55.865 55.865 56.641 -0.776 RESID 7 (Y): CB 44.067 44.067 41.217 2.850 RESID 7 (Y): H 9.313 9.313 8.174 1.139 RESID 8 (H): N 114.648 114.648 116.300 -1.652 RESID 8 (H): HA 6.178 6.178 5.801 0.377 RESID 8 (H): C 170.959 170.959 173.652 -2.693 RESID 8 (H): CA 54.875 54.875 53.756 1.119 RESID 8 (H): CB 36.453 36.453 34.061 2.392 RESID 8 (H): H 9.369 9.369 8.581 0.788 RESID 9 (V): N 120.650 120.650 118.194 2.456 RESID 9 (V): HA 3.561 3.561 3.965 -0.404 RESID 9 (V): C 170.078 170.078 174.215 -4.137 RESID 9 (V): CA 61.367 61.367 60.762 0.605 RESID 9 (V): CB 34.926 34.926 33.966 0.960 RESID 9 (V): H 8.936 8.936 8.095 0.841 RESID 10 (L): N 125.870 125.870 128.815 -2.945 RESID 10 (L): HA 4.614 4.614 4.848 -0.234 RESID 10 (L): C 171.186 171.186 175.513 -4.327 RESID 10 (L): CA 52.217 52.217 53.835 -1.618 RESID 10 (L): CB 46.523 46.523 43.679 2.844 RESID 10 (L): H 7.452 7.452 8.495 -1.043 RESID 11 (V): N 128.355 128.355 125.728 2.627 RESID 11 (V): HA 4.086 4.086 4.351 -0.265 RESID 11 (V): C 173.155 173.155 174.744 -1.589 RESID 11 (V): CA 61.124 61.124 61.795 -0.671 RESID 11 (V): CB 32.522 32.522 32.276 0.246 RESID 11 (V): H 9.422 9.422 8.629 0.793 RESID 12 (K): N 123.610 123.610 127.621 -4.011 RESID 12 (K): HA 4.215 4.215 4.409 -0.194 RESID 12 (K): C 170.645 170.645 175.201 -4.556 RESID 12 (K): CA 56.259 56.259 56.330 -0.071 RESID 12 (K): CB 34.702 34.702 34.085 0.617 RESID 12 (K): H 9.071 9.071 8.602 0.469 RESID 13 (H): N 110.414 110.414 114.686 -4.272 RESID 13 (H): HA 4.396 4.396 4.700 -0.304 RESID 13 (H): C 172.651 172.651 174.527 -1.876 RESID 13 (H): CA 54.368 54.368 55.223 -0.855 RESID 13 (H): CB 33.731 33.731 32.003 1.728 RESID 13 (H): H 6.186 6.186 8.085 -1.899 RESID 14 (K): N 115.373 115.373 122.449 -7.076 RESID 14 (K): HA 4.074 4.074 4.069 0.005 RESID 14 (K): C 172.860 172.860 177.005 -4.145 RESID 14 (K): CA 58.131 58.131 56.584 1.547 RESID 14 (K): CB 32.074 32.074 31.779 0.295 RESID 14 (K): H 9.074 9.074 8.387 0.687 RESID 15 (D): N 119.786 119.786 118.983 0.803 RESID 15 (D): HA 5.117 5.117 4.493 0.624 RESID 15 (D): C 173.969 173.969 176.714 -2.745 RESID 15 (D): CA 54.644 54.644 54.047 0.597 RESID 15 (D): CB 41.772 41.772 41.384 0.388 RESID 15 (D): H 8.951 8.951 7.117 1.834 RESID 16 (V): N 113.297 113.297 116.363 -3.066 RESID 16 (V): HA 4.353 4.353 4.044 0.309 RESID 16 (V): C 172.635 172.635 176.049 -3.414 RESID 16 (V): CA 60.510 60.510 61.892 -1.382 RESID 16 (V): CB 31.450 31.450 32.490 -1.040 RESID 16 (V): H 6.826 6.826 7.162 -0.336 RESID 17 (R): N 119.898 119.898 120.808 -0.910 RESID 17 (R): HA 3.990 3.990 4.207 -0.217 RESID 17 (R): C 174.690 174.690 176.665 -1.975 RESID 17 (R): CA 58.501 58.501 57.695 0.806 RESID 17 (R): CB 29.664 29.664 30.664 -1.000 RESID 17 (R): H 8.305 8.305 8.575 -0.270 RESID 18 (R): N 116.580 116.580 116.144 0.436 RESID 18 (R): HA 4.643 4.643 4.672 -0.029 RESID 18 (R): C 171.330 171.330 174.250 -2.920 RESID 18 (R): CA 53.059 53.059 53.413 -0.353 RESID 18 (R): CB 29.538 29.538 28.693 0.845 RESID 18 (R): H 8.304 8.304 8.333 -0.029 RESID 19 (P): HA 4.177 4.177 4.389 -0.212 RESID 19 (P): C 171.575 171.575 176.713 -5.138 RESID 19 (P): CA 62.693 62.693 63.773 -1.080 RESID 19 (P): CB 27.756 27.756 32.124 -4.368 RESID 20 (S): N 119.112 119.112 114.142 4.970 RESID 20 (S): HA 5.172 5.172 4.311 0.861 RESID 20 (S): C 171.036 171.036 173.861 -2.825 RESID 20 (S): CA 56.630 56.630 58.146 -1.516 RESID 20 (S): CB 65.310 65.310 64.264 1.046 RESID 20 (S): H 8.587 8.587 7.913 0.674 RESID 21 (S): N 116.758 116.758 117.595 -0.837 RESID 21 (S): HA 4.448 4.448 4.623 -0.175 RESID 21 (S): C 173.204 173.204 173.157 0.047 RESID 21 (S): CA 57.984 57.984 57.793 0.191 RESID 21 (S): CB 63.579 63.579 63.809 -0.230 RESID 21 (S): H 9.000 9.000 8.268 0.732 RESID 22 (L): N 129.332 129.332 127.523 1.809 RESID 22 (L): HA 4.560 4.560 4.519 0.041 RESID 22 (L): C 172.591 172.591 175.506 -2.915 RESID 22 (L): CA 53.332 53.332 53.310 0.022 RESID 22 (L): CB 41.996 41.996 40.757 1.239 RESID 22 (L): H 8.292 8.292 8.518 -0.226 RESID 23 (A): N 125.266 125.266 123.672 1.594 RESID 23 (A): HA 4.174 4.174 4.557 -0.383 RESID 23 (A): C 176.009 176.009 175.734 0.275 RESID 23 (A): CA 50.357 50.357 49.764 0.593 RESID 23 (A): CB 18.298 18.298 18.709 -0.411 RESID 23 (A): H 7.521 7.521 7.397 0.124 RESID 24 (P): HA 4.406 4.406 4.339 0.067 RESID 24 (P): C 175.951 175.951 176.660 -0.709 RESID 24 (P): CA 64.918 64.918 64.057 0.861 RESID 24 (P): CB 31.480 31.480 32.092 -0.612 RESID 25 (R): N 113.570 113.570 118.580 -5.010 RESID 25 (R): HA 3.997 3.997 4.363 -0.366 RESID 25 (R): C 173.076 173.076 176.703 -3.627 RESID 25 (R): CA 57.993 57.993 57.025 0.968 RESID 25 (R): CB 29.623 29.623 29.799 -0.176 RESID 25 (R): H 7.997 7.997 8.362 -0.365 RESID 26 (N): N 118.698 118.698 116.513 2.185 RESID 26 (N): HA 4.684 4.684 4.765 -0.081 RESID 26 (N): C 171.211 171.211 173.699 -2.488 RESID 26 (N): CA 51.481 51.481 52.076 -0.595 RESID 26 (N): CB 36.343 36.343 38.977 -2.634 RESID 26 (N): H 7.314 7.314 8.193 -0.879 RESID 27 (K): N 122.069 122.069 120.345 1.724 RESID 27 (K): HA 3.545 3.545 4.105 -0.560 RESID 27 (K): C 175.308 175.308 177.613 -2.305 RESID 27 (K): CA 58.932 58.932 58.341 0.591 RESID 27 (K): CB 32.223 32.223 32.527 -0.304 RESID 27 (K): H 6.739 6.739 7.962 -1.223 RESID 28 (G): N 115.186 115.186 112.113 3.073 RESID 28 (G): C 172.044 172.044 173.758 -1.714 RESID 28 (G): CA 44.167 44.167 44.715 -0.548 RESID 28 (G): H 9.170 9.170 8.564 0.606 RESID 29 (E): N 123.612 123.612 121.665 1.947 RESID 29 (E): HA 3.988 3.988 4.385 -0.397 RESID 29 (E): C 173.511 173.511 175.159 -1.648 RESID 29 (E): CA 57.456 57.456 56.136 1.320 RESID 29 (E): CB 29.848 29.848 30.976 -1.128 RESID 29 (E): H 8.247 8.247 7.772 0.475 RESID 30 (K): N 127.143 127.143 124.475 2.668 RESID 30 (K): HA 4.136 4.136 4.474 -0.338 RESID 30 (K): C 173.356 173.356 175.195 -1.839 RESID 30 (K): CA 57.006 57.006 55.324 1.682 RESID 30 (K): CB 32.352 32.352 35.143 -2.791 RESID 30 (K): H 8.580 8.580 8.281 0.299 RESID 31 (I): N 125.431 125.431 121.230 4.201 RESID 31 (I): HA 4.126 4.126 4.367 -0.240 RESID 31 (I): C 172.968 172.968 175.801 -2.833 RESID 31 (I): CA 58.365 58.365 61.010 -2.645 RESID 31 (I): CB 35.846 35.846 40.119 -4.273 RESID 31 (I): H 8.136 8.136 8.477 -0.341 RESID 32 (T): N 116.000 116.000 119.744 -3.744 RESID 32 (T): HA 4.391 4.391 4.462 -0.071 RESID 32 (T): C 172.242 172.242 174.178 -1.936 RESID 32 (T): CA 60.626 60.626 61.305 -0.679 RESID 32 (T): CB 69.692 69.692 69.061 0.631 RESID 32 (T): H 8.501 8.501 8.384 0.117 RESID 33 (R): N 122.696 122.696 122.253 0.443 RESID 33 (R): HA 4.516 4.516 4.510 0.006 RESID 33 (R): C 171.016 171.016 175.841 -4.825 RESID 33 (R): CA 55.200 55.200 55.556 -0.356 RESID 33 (R): CB 29.990 29.990 31.148 -1.158 RESID 33 (R): H 7.156 7.156 7.977 -0.821 RESID 34 (S): N 117.773 117.773 114.535 3.238 RESID 34 (S): HA 4.536 4.536 5.016 -0.480 RESID 34 (S): C 172.654 172.654 175.569 -2.915 RESID 34 (S): CA 57.072 57.072 57.487 -0.416 RESID 34 (S): CB 65.763 65.763 64.959 0.804 RESID 34 (S): H 9.144 9.144 8.238 0.906 RESID 35 (R): N 122.568 122.568 119.880 2.688 RESID 35 (R): HA 3.362 3.362 4.050 -0.688 RESID 35 (R): C 174.904 174.904 178.057 -3.153 RESID 35 (R): CA 60.234 60.234 58.947 1.287 RESID 35 (R): CB 29.363 29.363 29.017 0.346 RESID 35 (R): H 8.904 8.904 8.836 0.068 RESID 36 (A): N 120.049 120.049 119.521 0.528 RESID 36 (A): HA 3.861 3.861 4.103 -0.242 RESID 36 (A): C 177.495 177.495 179.667 -2.172 RESID 36 (A): CA 54.849 54.849 54.556 0.293 RESID 36 (A): CB 17.598 17.598 17.841 -0.243 RESID 36 (A): H 8.120 8.120 8.493 -0.373 RESID 37 (D): N 118.222 118.222 118.878 -0.656 RESID 37 (D): HA 4.313 4.313 4.462 -0.149 RESID 37 (D): C 176.547 176.547 177.831 -1.284 RESID 37 (D): CA 56.653 56.653 57.039 -0.387 RESID 37 (D): CB 40.656 40.656 40.860 -0.204 RESID 37 (D): H 7.877 7.877 7.736 0.141 RESID 38 (A): N 124.726 124.726 122.983 1.743 RESID 38 (A): HA 3.928 3.928 4.067 -0.139 RESID 38 (A): C 175.791 175.791 179.597 -3.806 RESID 38 (A): CA 55.163 55.163 54.959 0.204 RESID 38 (A): CB 18.040 18.040 18.487 -0.447 RESID 38 (A): H 8.269 8.269 7.270 0.999 RESID 39 (I): N 119.010 119.010 117.509 1.501 RESID 39 (I): HA 3.476 3.476 3.519 -0.043 RESID 39 (I): C 175.129 175.129 178.125 -2.996 RESID 39 (I): CA 65.121 65.121 65.962 -0.841 RESID 39 (I): CB 37.411 37.411 37.626 -0.215 RESID 39 (I): H 7.974 7.974 7.868 0.106 RESID 40 (N): N 117.393 117.393 117.056 0.337 RESID 40 (N): HA 4.332 4.332 4.513 -0.181 RESID 40 (N): C 175.608 175.608 177.373 -1.765 RESID 40 (N): CA 55.865 55.865 55.761 0.104 RESID 40 (N): CB 37.589 37.589 38.724 -1.135 RESID 40 (N): H 8.122 8.122 7.632 0.490 RESID 41 (L): N 123.846 123.846 122.016 1.830 RESID 41 (L): HA 4.127 4.127 3.703 0.424 RESID 41 (L): C 175.147 175.147 177.589 -2.442 RESID 41 (L): CA 57.816 57.816 57.801 0.015 RESID 41 (L): CB 41.589 41.589 41.325 0.264 RESID 41 (L): H 8.220 8.220 7.685 0.535 RESID 42 (A): N 120.677 120.677 119.666 1.011 RESID 42 (A): HA 3.763 3.763 3.708 0.055 RESID 42 (A): C 176.512 176.512 179.712 -3.200 RESID 42 (A): CA 55.411 55.411 55.332 0.079 RESID 42 (A): CB 17.619 17.619 18.113 -0.493 RESID 42 (A): H 7.959 7.959 7.684 0.275 RESID 43 (Q): N 114.196 114.196 116.966 -2.770 RESID 43 (Q): HA 3.963 3.963 4.031 -0.068 RESID 43 (Q): C 176.189 176.189 178.459 -2.270 RESID 43 (Q): CA 58.629 58.629 58.392 0.236 RESID 43 (Q): CB 27.777 27.777 28.660 -0.883 RESID 43 (Q): H 8.275 8.275 7.630 0.645 RESID 44 (A): N 124.632 124.632 122.560 2.072 RESID 44 (A): HA 4.092 4.092 4.022 0.070 RESID 44 (A): C 178.108 178.108 179.283 -1.175 RESID 44 (A): CA 54.752 54.752 54.685 0.066 RESID 44 (A): CB 17.241 17.241 18.474 -1.233 RESID 44 (A): H 8.134 8.134 7.789 0.345 RESID 45 (I): N 120.659 120.659 118.606 2.053 RESID 45 (I): HA 3.323 3.323 3.691 -0.368 RESID 45 (I): C 176.240 176.240 178.485 -2.245 RESID 45 (I): CA 65.254 65.254 65.423 -0.169 RESID 45 (I): CB 37.531 37.531 38.017 -0.486 RESID 45 (I): H 7.970 7.970 8.068 -0.098 RESID 46 (L): N 117.950 117.950 117.602 0.348 RESID 46 (L): HA 4.223 4.223 4.368 -0.145 RESID 46 (L): C 177.868 177.868 177.735 0.133 RESID 46 (L): CA 57.585 57.585 57.886 -0.301 RESID 46 (L): CB 41.627 41.627 41.084 0.543 RESID 46 (L): H 7.360 7.360 7.570 -0.210 RESID 47 (A): N 120.942 120.942 119.345 1.597 RESID 47 (A): HA 4.072 4.072 4.380 -0.308 RESID 47 (A): C 176.501 176.501 179.347 -2.846 RESID 47 (A): CA 53.869 53.869 53.135 0.734 RESID 47 (A): CB 17.600 17.600 18.049 -0.449 RESID 47 (A): H 8.135 8.135 7.230 0.905 RESID 48 (Q): N 116.773 116.773 118.314 -1.541 RESID 48 (Q): HA 3.947 3.947 4.146 -0.199 RESID 48 (Q): C 173.703 173.703 176.454 -2.751 RESID 48 (Q): CA 57.455 57.455 57.745 -0.290 RESID 48 (Q): CB 27.999 27.999 28.709 -0.710 RESID 48 (Q): H 7.615 7.615 8.081 -0.466 RESID 49 (H): N 116.736 116.736 114.818 1.918 RESID 49 (H): HA 4.686 4.686 4.495 0.191 RESID 49 (H): C 172.191 172.191 174.082 -1.891 RESID 49 (H): CA 53.597 53.597 52.227 1.369 RESID 49 (H): CB 28.298 28.298 27.209 1.089 RESID 49 (H): H 7.373 7.373 7.593 -0.220 RESID 50 (K): N 119.417 119.417 123.094 -3.677 RESID 50 (K): HA 4.048 4.048 4.096 -0.048 RESID 50 (K): C 174.041 174.041 176.558 -2.517 RESID 50 (K): CA 58.207 58.207 57.067 1.140 RESID 50 (K): CB 31.869 31.869 31.139 0.730 RESID 50 (K): H 7.494 7.494 7.656 -0.162 RESID 51 (E): N 117.754 117.754 119.184 -1.430 RESID 51 (E): HA 4.097 4.097 3.839 0.258 RESID 51 (E): C 173.337 173.337 175.271 -1.934 RESID 51 (E): CA 57.273 57.273 56.985 0.288 RESID 51 (E): CB 28.391 28.391 27.973 0.418 RESID 51 (E): H 8.916 8.916 8.634 0.282 RESID 52 (R): N 118.808 118.808 116.331 2.477 RESID 52 (R): HA 4.511 4.511 4.435 0.076 RESID 52 (R): C 172.824 172.824 173.433 -0.609 RESID 52 (R): CA 55.657 55.657 54.898 0.759 RESID 52 (R): CB 31.484 31.484 31.738 -0.254 RESID 52 (R): H 7.708 7.708 7.595 0.113 RESID 53 (K): N 121.953 121.953 121.264 0.689 RESID 53 (K): HA 4.502 4.502 4.814 -0.312 RESID 53 (K): C 173.892 173.892 174.735 -0.843 RESID 53 (K): CA 56.580 56.580 56.569 0.011 RESID 53 (K): CB 32.659 32.659 33.225 -0.566 RESID 53 (K): H 8.698 8.698 8.306 0.392 RESID 54 (T): N 109.590 109.590 114.056 -4.466 RESID 54 (T): HA 4.925 4.925 5.211 -0.286 RESID 54 (T): C 171.619 171.619 173.213 -1.594 RESID 54 (T): CA 59.929 59.929 61.773 -1.844 RESID 54 (T): CB 70.010 70.010 71.635 -1.625 RESID 54 (T): H 7.485 7.485 7.781 -0.296 RESID 55 (W): N 125.280 125.280 125.924 -0.644 RESID 55 (W): HA 4.994 4.994 4.951 0.043 RESID 55 (W): C 174.476 174.476 175.990 -1.514 RESID 55 (W): CA 55.069 55.069 56.733 -1.664 RESID 55 (W): CB 31.112 31.112 30.842 0.270 RESID 55 (W): H 9.334 9.334 8.249 1.085 RESID 56 (S): N 122.007 122.007 117.098 4.909 RESID 56 (S): HA 4.681 4.681 4.785 -0.104 RESID 56 (S): C 172.033 172.033 175.581 -3.548 RESID 56 (S): CA 56.530 56.530 57.013 -0.483 RESID 56 (S): CB 65.129 65.129 64.961 0.168 RESID 56 (S): H 9.350 9.350 8.689 0.661 RESID 57 (L): N 123.899 123.899 123.985 -0.086 RESID 57 (L): HA 3.895 3.895 5.021 -1.126 RESID 57 (L): C 175.734 175.734 178.887 -3.153 RESID 57 (L): CA 58.307 58.307 57.805 0.502 RESID 57 (L): CB 40.951 40.951 42.017 -1.066 RESID 57 (L): H 8.828 8.828 8.705 0.123 RESID 58 (D): N 115.249 115.249 117.521 -2.272 RESID 58 (D): HA 4.183 4.183 4.617 -0.434 RESID 58 (D): C 176.605 176.605 177.611 -1.006 RESID 58 (D): CA 57.043 57.043 56.553 0.490 RESID 58 (D): CB 40.308 40.308 40.941 -0.633 RESID 58 (D): H 8.229 8.229 8.497 -0.268 RESID 59 (E): N 118.743 118.743 119.881 -1.138 RESID 59 (E): HA 3.912 3.912 4.325 -0.413 RESID 59 (E): C 176.819 176.819 178.148 -1.329 RESID 59 (E): CA 58.459 58.459 58.532 -0.073 RESID 59 (E): CB 30.086 30.086 29.948 0.138 RESID 59 (E): H 7.589 7.589 7.950 -0.361 RESID 60 (F): N 121.809 121.809 120.207 1.602 RESID 60 (F): HA 4.147 4.147 4.047 0.100 RESID 60 (F): C 174.448 174.448 177.745 -3.297 RESID 60 (F): CA 62.439 62.439 61.833 0.606 RESID 60 (F): CB 38.980 38.980 39.126 -0.146 RESID 60 (F): H 8.055 8.055 7.760 0.295 RESID 61 (V): N 118.759 118.759 115.300 3.459 RESID 61 (V): HA 3.465 3.465 3.601 -0.136 RESID 61 (V): C 175.119 175.119 177.895 -2.776 RESID 61 (V): CA 66.454 66.454 65.934 0.520 RESID 61 (V): CB 31.345 31.345 31.472 -0.127 RESID 61 (V): H 9.098 9.098 7.707 1.391 RESID 62 (Q): N 117.732 117.732 118.153 -0.421 RESID 62 (Q): HA 3.762 3.762 4.156 -0.394 RESID 62 (Q): C 172.363 172.363 177.580 -5.217 RESID 62 (Q): CA 59.025 59.025 58.144 0.881 RESID 62 (Q): CB 27.967 27.967 28.583 -0.616 RESID 62 (Q): H 7.462 7.462 7.907 -0.445 RESID 63 (V): N 113.433 113.433 117.681 -4.248 RESID 63 (V): HA 4.147 4.147 3.732 0.415 RESID 63 (V): C 176.157 176.157 177.637 -1.480 RESID 63 (V): CA 64.982 64.982 64.206 0.776 RESID 63 (V): CB 30.895 30.895 31.718 -0.823 RESID 63 (V): H 6.895 6.895 7.625 -0.730 RESID 64 (V): N 122.958 122.958 120.677 2.281 RESID 64 (V): HA 3.307 3.307 3.678 -0.371 RESID 64 (V): C 176.891 176.891 178.329 -1.438 RESID 64 (V): CA 66.872 66.872 65.646 1.226 RESID 64 (V): CB 31.240 31.240 31.005 0.235 RESID 64 (V): H 7.908 7.908 8.159 -0.251 RESID 65 (R): N 118.898 118.898 118.969 -0.071 RESID 65 (R): HA 3.754 3.754 4.035 -0.281 RESID 65 (R): C 175.082 175.082 176.018 -0.936 RESID 65 (R): CA 59.710 59.710 57.817 1.893 RESID 65 (R): CB 29.819 29.819 29.953 -0.134 RESID 65 (R): H 8.459 8.459 7.252 1.207 RESID 66 (D): N 115.125 115.125 114.759 0.366 RESID 66 (D): HA 4.326 4.326 4.353 -0.027 RESID 66 (D): C 174.721 174.721 175.458 -0.737 RESID 66 (D): CA 55.771 55.771 54.626 1.145 RESID 66 (D): CB 41.983 41.983 40.954 1.029 RESID 66 (D): H 7.446 7.446 8.149 -0.703 RESID 67 (F): N 111.221 111.221 116.308 -5.087 RESID 67 (F): HA 4.691 4.691 4.574 0.117 RESID 67 (F): C 174.114 174.114 175.868 -1.754 RESID 67 (F): CA 58.940 58.940 57.673 1.267 RESID 67 (F): CB 42.781 42.781 40.779 2.002 RESID 67 (F): H 8.044 8.044 7.056 0.988 RESID 68 (S): N 110.726 110.726 118.020 -7.294 RESID 68 (S): HA 4.313 4.313 4.442 -0.129 RESID 68 (S): C 174.559 174.559 174.594 -0.035 RESID 68 (S): CA 58.905 58.905 59.639 -0.735 RESID 68 (S): CB 65.317 65.317 63.532 1.785 RESID 68 (S): H 8.462 8.462 7.855 0.607 RESID 69 (E): N 126.213 126.213 129.684 -3.471 RESID 69 (E): HA 4.650 4.650 4.651 -0.001 RESID 69 (E): C 172.201 172.201 175.175 -2.974 RESID 69 (E): CA 55.493 55.493 55.078 0.415 RESID 69 (E): CB 29.575 29.575 30.310 -0.735 RESID 69 (E): H 9.298 9.298 8.065 1.233 RESID 70 (C): N 124.210 124.210 120.512 3.698 RESID 70 (C): HA 4.310 4.310 4.944 -0.634 RESID 70 (C): C 173.632 173.632 176.702 -3.070 RESID 70 (C): CA 58.718 58.718 56.392 2.326 RESID 70 (C): CB 30.055 30.055 30.826 -0.771 RESID 70 (C): H 7.610 7.610 7.986 -0.376 RESID 71 (G): N 118.767 118.767 108.621 10.146 RESID 71 (G): C 174.447 174.447 175.778 -1.331 RESID 71 (G): CA 47.313 47.313 46.875 0.438 RESID 71 (G): H 8.712 8.712 8.810 -0.098 RESID 72 (S): N 123.624 123.624 115.733 7.891 RESID 72 (S): HA 4.146 4.146 4.297 -0.151 RESID 72 (S): C 175.737 175.737 175.067 0.670 RESID 72 (S): CA 61.353 61.353 58.828 2.525 RESID 72 (S): CB 62.668 62.668 62.401 0.267 RESID 72 (S): H 10.436 10.436 8.023 2.413 RESID 73 (A): N 128.994 128.994 125.727 3.267 RESID 73 (A): HA 3.991 3.991 4.108 -0.117 RESID 73 (A): C 176.885 176.885 179.123 -2.238 RESID 73 (A): CA 55.115 55.115 54.742 0.373 RESID 73 (A): CB 18.363 18.363 18.280 0.083 RESID 73 (A): H 8.480 8.480 8.502 -0.022 RESID 74 (K): N 119.815 119.815 119.221 0.594 RESID 74 (K): HA 4.146 4.146 4.080 0.066 RESID 74 (K): C 173.942 173.942 177.947 -4.005 RESID 74 (K): CA 58.981 58.981 58.699 0.282 RESID 74 (K): CB 32.424 32.424 32.555 -0.131 RESID 74 (K): H 8.043 8.043 7.622 0.421 RESID 75 (R): N 118.332 118.332 117.003 1.329 RESID 75 (R): HA 4.742 4.742 4.599 0.143 RESID 75 (R): C 173.269 173.269 175.286 -2.017 RESID 75 (R): CA 54.048 54.048 55.116 -1.068 RESID 75 (R): CB 28.796 28.796 29.770 -0.974 RESID 75 (R): H 7.536 7.536 7.857 -0.321 RESID 76 (D): N 115.890 115.890 117.554 -1.664 RESID 76 (D): HA 4.310 4.310 4.271 0.039 RESID 76 (D): C 169.530 169.530 175.876 -6.346 RESID 76 (D): CA 56.876 56.876 55.501 1.375 RESID 76 (D): CB 39.268 39.268 38.567 0.701 RESID 76 (D): H 7.601 7.601 8.261 -0.660 RESID 77 (G): N 100.656 100.656 106.405 -5.749 RESID 77 (G): C 170.735 170.735 173.353 -2.618 RESID 77 (G): CA 56.712 56.712 46.009 10.703 RESID 77 (G): H 8.218 8.218 8.205 0.013 RESID 78 (D): N 118.744 118.744 118.682 0.062 RESID 78 (D): HA 3.085 3.085 4.849 -1.764 RESID 78 (D): C 173.696 173.696 175.328 -1.632 RESID 78 (D): CA 54.461 54.461 52.716 1.745 RESID 78 (D): CB 41.330 41.330 42.447 -1.117 RESID 78 (D): H 6.679 6.679 7.667 -0.988 RESID 79 (L): N 127.557 127.557 123.542 4.015 RESID 79 (L): HA 4.333 4.333 4.784 -0.451 RESID 79 (L): C 175.311 175.311 177.230 -1.919 RESID 79 (L): CA 54.093 54.093 54.333 -0.240 RESID 79 (L): CB 41.896 41.896 42.792 -0.896 RESID 79 (L): H 8.837 8.837 8.162 0.675 RESID 80 (G): N 109.745 109.745 110.501 -0.756 RESID 80 (G): C 169.506 169.506 173.844 -4.338 RESID 80 (G): CA 44.467 44.467 43.801 0.666 RESID 80 (G): H 8.744 8.744 8.418 0.326 RESID 81 (M): N 118.177 118.177 118.852 -0.675 RESID 81 (M): HA 4.560 4.560 4.346 0.214 RESID 81 (M): C 173.929 173.929 176.151 -2.222 RESID 81 (M): CA 53.095 53.095 56.344 -3.249 RESID 81 (M): CB 29.720 29.720 31.732 -2.012 RESID 81 (M): H 7.894 7.894 8.136 -0.242 RESID 82 (V): N 129.209 129.209 119.115 10.094 RESID 82 (V): HA 4.257 4.257 4.611 -0.354 RESID 82 (V): C 172.520 172.520 174.903 -2.383 RESID 82 (V): CA 61.786 61.786 60.385 1.401 RESID 82 (V): CB 33.979 33.979 34.082 -0.103 RESID 82 (V): H 9.085 9.085 8.704 0.381 RESID 83 (E): N 125.940 125.940 124.146 1.794 RESID 83 (E): HA 4.949 4.949 4.946 0.003 RESID 83 (E): C 175.328 175.328 175.833 -0.505 RESID 83 (E): CA 54.236 54.236 54.003 0.233 RESID 83 (E): CB 31.344 31.344 32.873 -1.528 RESID 83 (E): H 8.608 8.608 8.563 0.045 RESID 84 (S): N 121.587 121.587 121.535 0.052 RESID 84 (S): HA 4.009 4.009 3.394 0.615 RESID 84 (S): C 172.341 172.341 175.275 -2.934 RESID 84 (S): CA 59.451 59.451 59.581 -0.130 RESID 84 (S): CB 62.340 62.340 62.706 -0.366 RESID 84 (S): H 8.737 8.737 8.340 0.397 RESID 85 (G): N 114.678 114.678 116.286 -1.608 RESID 85 (G): C 172.501 172.501 175.451 -2.950 RESID 85 (G): CA 45.190 45.190 45.367 -0.177 RESID 85 (G): H 10.247 10.247 8.692 1.555 RESID 86 (T): N 117.468 117.468 115.486 1.982 RESID 86 (T): HA 4.026 4.026 4.050 -0.024 RESID 86 (T): C 172.415 172.415 175.558 -3.143 RESID 86 (T): CA 64.666 64.666 64.885 -0.219 RESID 86 (T): CB 69.421 69.421 69.287 0.134 RESID 86 (T): H 8.398 8.398 8.253 0.145 RESID 87 (Y): N 123.120 123.120 121.661 1.459 RESID 87 (Y): HA 4.355 4.355 4.332 0.023 RESID 87 (Y): C 172.035 172.035 176.003 -3.968 RESID 87 (Y): CA 57.361 57.361 58.653 -1.292 RESID 87 (Y): CB 38.651 38.651 39.152 -0.501 RESID 87 (Y): H 8.869 8.869 8.053 0.816 RESID 88 (T): N 109.212 109.212 111.805 -2.593 RESID 88 (T): HA 4.304 4.304 4.380 -0.076 RESID 88 (T): C 172.134 172.134 174.570 -2.436 RESID 88 (T): CA 61.468 61.468 61.221 0.247 RESID 88 (T): CB 70.553 70.553 70.485 0.068 RESID 88 (T): H 7.339 7.339 8.098 -0.759 RESID 89 (E): N 122.460 122.460 124.610 -2.150 RESID 89 (E): HA 4.058 4.058 3.745 0.313 RESID 89 (E): C 175.844 175.844 177.717 -1.873 RESID 89 (E): CA 59.853 59.853 58.438 1.415 RESID 89 (E): CB 29.322 29.322 29.868 -0.546 RESID 89 (E): H 8.819 8.819 8.616 0.203 RESID 90 (G): N 107.861 107.861 113.931 -6.070 RESID 90 (G): C 172.835 172.835 174.356 -1.521 RESID 90 (G): CA 46.411 46.411 45.408 1.003 RESID 90 (G): H 8.734 8.734 9.222 -0.488 RESID 91 (F): N 120.792 120.792 121.717 -0.925 RESID 91 (F): HA 3.691 3.691 4.442 -0.751 RESID 91 (F): C 173.756 173.756 175.982 -2.226 RESID 91 (F): CA 60.625 60.625 60.752 -0.127 RESID 91 (F): CB 39.869 39.869 40.374 -0.505 RESID 91 (F): H 7.392 7.392 7.657 -0.265 RESID 92 (D): N 119.990 119.990 119.025 0.965 RESID 92 (D): HA 4.473 4.473 4.625 -0.152 RESID 92 (D): C 176.108 176.108 178.689 -2.581 RESID 92 (D): CA 57.792 57.792 58.286 -0.494 RESID 92 (D): CB 40.222 40.222 40.512 -0.290 RESID 92 (D): H 8.339 8.339 8.060 0.279 RESID 93 (T): N 114.592 114.592 112.352 2.240 RESID 93 (T): HA 3.807 3.807 4.019 -0.212 RESID 93 (T): C 173.478 173.478 175.412 -1.934 RESID 93 (T): CA 66.000 66.000 65.239 0.761 RESID 93 (T): CB 68.763 68.763 68.257 0.506 RESID 93 (T): H 8.609 8.609 8.699 -0.090 RESID 94 (V): N 118.669 118.669 120.020 -1.351 RESID 94 (V): HA 3.688 3.688 4.073 -0.385 RESID 94 (V): C 176.137 176.137 177.294 -1.157 RESID 94 (V): CA 64.692 64.692 63.225 1.467 RESID 94 (V): CB 32.207 32.207 31.353 0.854 RESID 94 (V): H 6.772 6.772 7.283 -0.511 RESID 95 (A): N 123.356 123.356 123.657 -0.301 RESID 95 (A): HA 3.128 3.128 3.684 -0.556 RESID 95 (A): C 177.254 177.254 178.723 -1.469 RESID 95 (A): CA 55.202 55.202 54.814 0.388 RESID 95 (A): CB 17.905 17.905 18.022 -0.117 RESID 95 (A): H 8.890 8.890 8.148 0.742 RESID 96 (F): N 111.667 111.667 113.288 -1.621 RESID 96 (F): HA 4.170 4.170 4.571 -0.401 RESID 96 (F): C 171.898 171.898 176.434 -4.536 RESID 96 (F): CA 61.633 61.633 58.954 2.679 RESID 96 (F): CB 36.448 36.448 39.113 -2.665 RESID 96 (F): H 8.431 8.431 8.362 0.069 RESID 97 (S): N 113.144 113.144 114.983 -1.839 RESID 97 (S): HA 4.635 4.635 4.521 0.114 RESID 97 (S): C 172.020 172.020 175.206 -3.186 RESID 97 (S): CA 58.521 58.521 59.357 -0.836 RESID 97 (S): CB 64.820 64.820 64.323 0.497 RESID 97 (S): H 7.348 7.348 7.813 -0.465 RESID 98 (L): N 121.390 121.390 121.696 -0.306 RESID 98 (L): HA 4.131 4.131 4.181 -0.050 RESID 98 (L): C 175.754 175.754 176.448 -0.694 RESID 98 (L): CA 55.059 55.059 55.378 -0.319 RESID 98 (L): CB 42.757 42.757 42.081 0.676 RESID 98 (L): H 6.790 6.790 7.830 -1.040 RESID 99 (K): N 124.409 124.409 118.579 5.830 RESID 99 (K): HA 4.245 4.245 4.300 -0.055 RESID 99 (K): C 173.517 173.517 176.142 -2.625 RESID 99 (K): CA 55.439 55.439 55.237 0.202 RESID 99 (K): CB 32.792 32.792 33.766 -0.974 RESID 99 (K): H 9.086 9.086 8.278 0.808 RESID 100 (S): N 115.642 115.642 114.969 0.673 RESID 100 (S): HA 3.294 3.294 4.193 -0.899 RESID 100 (S): C 172.722 172.722 175.602 -2.880 RESID 100 (S): CA 60.816 60.816 60.138 0.679 RESID 100 (S): CB 62.342 62.342 62.837 -0.495 RESID 100 (S): H 8.469 8.469 8.256 0.213 RESID 101 (G): N 114.871 114.871 114.724 0.147 RESID 101 (G): C 169.465 169.465 173.272 -3.807 RESID 101 (G): CA 45.415 45.415 45.597 -0.182 RESID 101 (G): H 8.486 8.486 8.541 -0.055 RESID 102 (E): N 119.387 119.387 117.916 1.471 RESID 102 (E): HA 4.742 4.742 5.034 -0.292 RESID 102 (E): C 171.675 171.675 174.588 -2.913 RESID 102 (E): CA 55.276 55.276 54.394 0.882 RESID 102 (E): CB 32.307 32.307 33.844 -1.537 RESID 102 (E): H 7.594 7.594 7.563 0.031 RESID 103 (V): N 119.700 119.700 122.103 -2.403 RESID 103 (V): HA 4.836 4.836 4.290 0.546 RESID 103 (V): C 173.611 173.611 176.288 -2.677 RESID 103 (V): CA 58.953 58.953 60.866 -1.913 RESID 103 (V): CB 33.653 33.653 33.201 0.452 RESID 103 (V): H 7.884 7.884 8.583 -0.699 RESID 104 (S): N 123.705 123.705 123.248 0.457 RESID 104 (S): HA 4.045 4.045 4.413 -0.368 RESID 104 (S): C 170.420 170.420 174.201 -3.781 RESID 104 (S): CA 58.515 58.515 57.935 0.580 RESID 104 (S): CB 66.400 66.400 64.519 1.881 RESID 104 (S): H 9.056 9.056 8.819 0.237 RESID 105 (A): N 117.355 117.355 124.461 -7.106 RESID 105 (A): HA 4.395 4.395 4.314 0.081 RESID 105 (A): C 172.593 172.593 176.163 -3.570 RESID 105 (A): CA 51.112 51.112 51.425 -0.313 RESID 105 (A): CB 16.566 16.566 17.961 -1.395 RESID 105 (A): H 7.269 7.269 8.389 -1.120 RESID 106 (P): HA 4.684 4.684 4.328 0.356 RESID 106 (P): C 174.527 174.527 175.747 -1.220 RESID 106 (P): CA 63.191 63.191 62.841 0.350 RESID 106 (P): CB 30.197 30.197 30.711 -0.514 RESID 107 (V): N 124.996 124.996 124.370 0.626 RESID 107 (V): HA 4.410 4.410 4.064 0.346 RESID 107 (V): C 171.642 171.642 175.617 -3.975 RESID 107 (V): CA 60.030 60.030 62.964 -2.934 RESID 107 (V): CB 34.707 34.707 32.789 1.918 RESID 107 (V): H 8.969 8.969 7.912 1.057 RESID 108 (E): N 128.257 128.257 125.925 2.332 RESID 108 (E): HA 5.188 5.188 5.171 0.017 RESID 108 (E): C 173.786 173.786 176.002 -2.216 RESID 108 (E): CA 56.033 56.033 54.957 1.076 RESID 108 (E): CB 31.648 31.648 33.567 -1.919 RESID 108 (E): H 8.971 8.971 8.640 0.331 RESID 109 (T): N 115.774 115.774 116.727 -0.953 RESID 109 (T): HA 4.828 4.828 4.774 0.054 RESID 109 (T): C 173.458 173.458 173.599 -0.141 RESID 109 (T): CA 61.175 61.175 60.095 1.080 RESID 109 (T): CB 72.651 72.651 70.814 1.837 RESID 109 (T): H 9.378 9.378 8.813 0.565 RESID 110 (E): N 118.681 118.681 120.527 -1.846 RESID 110 (E): HA 4.354 4.354 4.083 0.271 RESID 110 (E): C 174.619 174.619 178.324 -3.705 RESID 110 (E): CA 58.130 58.130 59.225 -1.095 RESID 110 (E): CB 28.500 28.500 29.552 -1.052 RESID 110 (E): H 9.445 9.445 8.725 0.720 RESID 111 (L): N 118.396 118.396 117.116 1.280 RESID 111 (L): HA 4.235 4.235 4.304 -0.069 RESID 111 (L): C 173.650 173.650 177.662 -4.012 RESID 111 (L): CA 55.074 55.074 55.968 -0.894 RESID 111 (L): CB 41.376 41.376 42.666 -1.290 RESID 111 (L): H 8.849 8.849 8.077 0.772 RESID 112 (G): N 103.523 103.523 102.045 1.478 RESID 112 (G): C 166.641 166.641 171.966 -5.325 RESID 112 (G): CA 43.820 43.820 45.210 -1.390 RESID 112 (G): H 7.437 7.437 7.746 -0.309 RESID 113 (V): N 121.766 121.766 121.753 0.013 RESID 113 (V): HA 4.636 4.636 4.880 -0.244 RESID 113 (V): C 171.516 171.516 175.679 -4.163 RESID 113 (V): CA 61.125 61.125 61.921 -0.796 RESID 113 (V): CB 32.510 32.510 32.160 0.350 RESID 113 (V): H 8.870 8.870 7.855 1.015 RESID 114 (H): N 125.383 125.383 127.292 -1.909 RESID 114 (H): HA 5.669 5.669 5.635 0.034 RESID 114 (H): C 174.524 174.524 173.927 0.597 RESID 114 (H): CA 53.960 53.960 54.326 -0.366 RESID 114 (H): CB 30.978 30.978 33.148 -2.170 RESID 114 (H): H 9.850 9.850 9.230 0.620 RESID 115 (L): N 117.609 117.609 123.852 -6.243 RESID 115 (L): HA 4.330 4.330 4.655 -0.325 RESID 115 (L): C 172.779 172.779 175.189 -2.410 RESID 115 (L): CA 54.545 54.545 54.425 0.120 RESID 115 (L): CB 43.651 43.651 44.481 -0.830 RESID 115 (L): H 8.459 8.459 8.382 0.077 RESID 116 (I): N 124.233 124.233 124.932 -0.699 RESID 116 (I): HA 4.391 4.391 4.838 -0.447 RESID 116 (I): C 169.528 169.528 174.285 -4.757 RESID 116 (I): CA 60.408 60.408 59.446 0.962 RESID 116 (I): CB 40.360 40.360 39.822 0.538 RESID 116 (I): H 8.597 8.597 8.217 0.380 RESID 117 (Y): N 126.661 126.661 121.966 4.695 RESID 117 (Y): HA 5.020 5.020 4.920 0.100 RESID 117 (Y): C 171.915 171.915 172.544 -0.629 RESID 117 (Y): CA 54.073 54.073 55.543 -1.470 RESID 117 (Y): CB 40.842 40.842 41.304 -0.462 RESID 117 (Y): H 8.646 8.646 7.647 0.999 RESID 118 (R): N 126.514 126.514 122.690 3.824 RESID 118 (R): HA 4.686 4.686 4.291 0.395 RESID 118 (R): C 171.048 171.048 173.790 -2.742 RESID 118 (R): CA 54.269 54.269 54.317 -0.048 RESID 118 (R): CB 30.628 30.628 31.641 -1.013 RESID 118 (R): H 7.162 7.162 7.899 -0.737 RESID 119 (V): N 124.856 124.856 125.028 -0.172 RESID 119 (V): HA 3.446 3.446 4.070 -0.624 RESID 119 (V): C 171.576 171.576 175.148 -3.572 RESID 119 (V): CA 62.315 62.315 59.967 2.348 RESID 119 (V): CB 32.676 32.676 34.715 -2.039 RESID 119 (V): H 7.418 7.418 7.960 -0.542 N HA C CA CB H RESID 3 (E): 3.773 0.003 -2.142 -0.756 -0.543 -0.374 RESID 4 (R): -2.628 -0.186 -3.274 0.372 1.101 -0.279 RESID 5 (H): 4.318 0.543 -2.302 -1.934 -0.526 0.751 RESID 6 (F): 3.868 1.585 -1.468 0.560 3.452 -0.320 RESID 7 (Y): 2.571 0.510 -0.831 -0.776 2.850 1.139 RESID 8 (H): -1.652 0.377 -2.693 1.119 2.392 0.788 RESID 9 (V): 2.456 -0.404 -4.137 0.605 0.960 0.841 RESID 10 (L): -2.945 -0.234 -4.327 -1.618 2.844 -1.043 RESID 11 (V): 2.627 -0.265 -1.589 -0.671 0.246 0.793 RESID 12 (K): -4.011 -0.194 -4.556 -0.071 0.617 0.469 RESID 13 (H): -4.272 -0.304 -1.876 -0.855 1.728 -1.899 RESID 14 (K): -7.076 0.005 -4.145 1.547 0.295 0.687 RESID 15 (D): 0.803 0.624 -2.745 0.597 0.388 1.834 RESID 16 (V): -3.066 0.309 -3.414 -1.382 -1.040 -0.336 RESID 17 (R): -0.910 -0.217 -1.975 0.806 -1.000 -0.270 RESID 18 (R): 0.436 -0.029 -2.920 -0.353 0.845 -0.029 RESID 19 (P): ----- -0.212 -5.138 -1.080 -4.368 ----- RESID 20 (S): 4.970 0.861 -2.825 -1.516 1.046 0.674 RESID 21 (S): -0.837 -0.175 0.047 0.191 -0.230 0.732 RESID 22 (L): 1.809 0.041 -2.915 0.022 1.239 -0.226 RESID 23 (A): 1.594 -0.383 0.275 0.593 -0.411 0.124 RESID 24 (P): ----- 0.067 -0.709 0.861 -0.612 ----- RESID 25 (R): -5.010 -0.366 -3.627 0.968 -0.176 -0.365 RESID 26 (N): 2.185 -0.081 -2.488 -0.595 -2.634 -0.879 RESID 27 (K): 1.724 -0.560 -2.305 0.591 -0.304 -1.223 RESID 28 (G): 3.073 ----- -1.714 -0.548 ----- 0.606 RESID 29 (E): 1.947 -0.397 -1.648 1.320 -1.128 0.475 RESID 30 (K): 2.668 -0.338 -1.839 1.682 -2.791 0.299 RESID 31 (I): 4.201 -0.240 -2.833 -2.645 -4.273 -0.341 RESID 32 (T): -3.744 -0.071 -1.936 -0.679 0.631 0.117 RESID 33 (R): 0.443 0.006 -4.825 -0.356 -1.158 -0.821 RESID 34 (S): 3.238 -0.480 -2.915 -0.416 0.804 0.906 RESID 35 (R): 2.688 -0.688 -3.153 1.287 0.346 0.068 RESID 36 (A): 0.528 -0.242 -2.172 0.293 -0.243 -0.373 RESID 37 (D): -0.656 -0.149 -1.284 -0.387 -0.204 0.141 RESID 38 (A): 1.743 -0.139 -3.806 0.204 -0.447 0.999 RESID 39 (I): 1.501 -0.043 -2.996 -0.841 -0.215 0.106 RESID 40 (N): 0.337 -0.181 -1.765 0.104 -1.135 0.490 RESID 41 (L): 1.830 0.424 -2.442 0.015 0.264 0.535 RESID 42 (A): 1.011 0.055 -3.200 0.079 -0.493 0.275 RESID 43 (Q): -2.770 -0.068 -2.270 0.236 -0.883 0.645 RESID 44 (A): 2.072 0.070 -1.175 0.066 -1.233 0.345 RESID 45 (I): 2.053 -0.368 -2.245 -0.169 -0.486 -0.098 RESID 46 (L): 0.348 -0.145 0.133 -0.301 0.543 -0.210 RESID 47 (A): 1.597 -0.308 -2.846 0.734 -0.449 0.905 RESID 48 (Q): -1.541 -0.199 -2.751 -0.290 -0.710 -0.466 RESID 49 (H): 1.918 0.191 -1.891 1.369 1.089 -0.220 RESID 50 (K): -3.677 -0.048 -2.517 1.140 0.730 -0.162 RESID 51 (E): -1.430 0.258 -1.934 0.288 0.418 0.282 RESID 52 (R): 2.477 0.076 -0.609 0.759 -0.254 0.113 RESID 53 (K): 0.689 -0.312 -0.843 0.011 -0.566 0.392 RESID 54 (T): -4.466 -0.286 -1.594 -1.844 -1.625 -0.296 RESID 55 (W): -0.644 0.043 -1.514 -1.664 0.270 1.085 RESID 56 (S): 4.909 -0.104 -3.548 -0.483 0.168 0.661 RESID 57 (L): -0.086 -1.126 -3.153 0.502 -1.066 0.123 RESID 58 (D): -2.272 -0.434 -1.006 0.490 -0.633 -0.268 RESID 59 (E): -1.138 -0.413 -1.329 -0.073 0.138 -0.361 RESID 60 (F): 1.602 0.100 -3.297 0.606 -0.146 0.295 RESID 61 (V): 3.459 -0.136 -2.776 0.520 -0.127 1.391 RESID 62 (Q): -0.421 -0.394 -5.217 0.881 -0.616 -0.445 RESID 63 (V): -4.248 0.415 -1.480 0.776 -0.823 -0.730 RESID 64 (V): 2.281 -0.371 -1.438 1.226 0.235 -0.251 RESID 65 (R): -0.071 -0.281 -0.936 1.893 -0.134 1.207 RESID 66 (D): 0.366 -0.027 -0.737 1.145 1.029 -0.703 RESID 67 (F): -5.087 0.117 -1.754 1.267 2.002 0.988 RESID 68 (S): -7.294 -0.129 -0.035 -0.735 1.785 0.607 RESID 69 (E): -3.471 -0.001 -2.974 0.415 -0.735 1.233 RESID 70 (C): 3.698 -0.634 -3.070 2.326 -0.771 -0.376 RESID 71 (G): 10.146 ----- -1.331 0.438 ----- -0.098 RESID 72 (S): 7.891 -0.151 0.670 2.525 0.267 2.413 RESID 73 (A): 3.267 -0.117 -2.238 0.373 0.083 -0.022 RESID 74 (K): 0.594 0.066 -4.005 0.282 -0.131 0.421 RESID 75 (R): 1.329 0.143 -2.017 -1.068 -0.974 -0.321 RESID 76 (D): -1.664 0.039 -6.346 1.375 0.701 -0.660 RESID 77 (G): -5.749 ----- -2.618 10.703 ----- 0.013 RESID 78 (D): 0.062 -1.764 -1.632 1.745 -1.117 -0.988 RESID 79 (L): 4.015 -0.451 -1.919 -0.240 -0.896 0.675 RESID 80 (G): -0.756 ----- -4.338 0.666 ----- 0.326 RESID 81 (M): -0.675 0.214 -2.222 -3.249 -2.012 -0.242 RESID 82 (V): 10.094 -0.354 -2.383 1.401 -0.103 0.381 RESID 83 (E): 1.794 0.003 -0.505 0.233 -1.528 0.045 RESID 84 (S): 0.052 0.615 -2.934 -0.130 -0.366 0.397 RESID 85 (G): -1.608 ----- -2.950 -0.177 ----- 1.555 RESID 86 (T): 1.982 -0.024 -3.143 -0.219 0.134 0.145 RESID 87 (Y): 1.459 0.023 -3.968 -1.292 -0.501 0.816 RESID 88 (T): -2.593 -0.076 -2.436 0.247 0.068 -0.759 RESID 89 (E): -2.150 0.313 -1.873 1.415 -0.546 0.203 RESID 90 (G): -6.070 ----- -1.521 1.003 ----- -0.488 RESID 91 (F): -0.925 -0.751 -2.226 -0.127 -0.505 -0.265 RESID 92 (D): 0.965 -0.152 -2.581 -0.494 -0.290 0.279 RESID 93 (T): 2.240 -0.212 -1.934 0.761 0.506 -0.090 RESID 94 (V): -1.351 -0.385 -1.157 1.467 0.854 -0.511 RESID 95 (A): -0.301 -0.556 -1.469 0.388 -0.117 0.742 RESID 96 (F): -1.621 -0.401 -4.536 2.679 -2.665 0.069 RESID 97 (S): -1.839 0.114 -3.186 -0.836 0.497 -0.465 RESID 98 (L): -0.306 -0.050 -0.694 -0.319 0.676 -1.040 RESID 99 (K): 5.830 -0.055 -2.625 0.202 -0.974 0.808 RESID 100 (S): 0.673 -0.899 -2.880 0.679 -0.495 0.213 RESID 101 (G): 0.147 ----- -3.807 -0.182 ----- -0.055 RESID 102 (E): 1.471 -0.292 -2.913 0.882 -1.537 0.031 RESID 103 (V): -2.403 0.546 -2.677 -1.913 0.452 -0.699 RESID 104 (S): 0.457 -0.368 -3.781 0.580 1.881 0.237 RESID 105 (A): -7.106 0.081 -3.570 -0.313 -1.395 -1.120 RESID 106 (P): ----- 0.356 -1.220 0.350 -0.514 ----- RESID 107 (V): 0.626 0.346 -3.975 -2.934 1.918 1.057 RESID 108 (E): 2.332 0.017 -2.216 1.076 -1.919 0.331 RESID 109 (T): -0.953 0.054 -0.141 1.080 1.837 0.565 RESID 110 (E): -1.846 0.271 -3.705 -1.095 -1.052 0.720 RESID 111 (L): 1.280 -0.069 -4.012 -0.894 -1.290 0.772 RESID 112 (G): 1.478 ----- -5.325 -1.390 ----- -0.309 RESID 113 (V): 0.013 -0.244 -4.163 -0.796 0.350 1.015 RESID 114 (H): -1.909 0.034 0.597 -0.366 -2.170 0.620 RESID 115 (L): -6.243 -0.325 -2.410 0.120 -0.830 0.077 RESID 116 (I): -0.699 -0.447 -4.757 0.962 0.538 0.380 RESID 117 (Y): 4.695 0.100 -0.629 -1.470 -0.462 0.999 RESID 118 (R): 3.824 0.395 -2.742 -0.048 -1.013 -0.737 RESID 119 (V): -0.172 -0.624 -3.572 2.348 -2.039 -0.542 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 115 Average Difference: -0.282 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 118 Average Difference: 0.094 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 2.771 ppm Count: 118 Average Difference: 2.437 +/- 1.325 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 118 Average Difference: -0.211 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 110 Average Difference: 0.211 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 115 Average Difference: -0.154 +/- 0.681 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 113.668 1.317 RESID 2 (T): HA 4.233 4.233 4.605 -0.372 RESID 2 (T): C 170.697 170.697 172.697 -2.000 RESID 2 (T): CA 61.775 61.775 61.370 0.405 RESID 2 (T): CB 69.429 69.429 72.018 -2.589 RESID 2 (T): H 8.140 8.140 8.269 -0.129 RESID 3 (E): N 121.736 121.736 120.469 1.267 RESID 3 (E): HA 5.206 5.206 5.280 -0.074 RESID 3 (E): C 173.028 173.028 175.369 -2.341 RESID 3 (E): CA 54.900 54.900 54.979 -0.079 RESID 3 (E): CB 31.659 31.659 32.445 -0.786 RESID 3 (E): H 8.108 8.108 8.544 -0.436 RESID 4 (R): N 120.713 120.713 123.170 -2.457 RESID 4 (R): HA 4.360 4.360 4.490 -0.130 RESID 4 (R): C 170.103 170.103 173.513 -3.410 RESID 4 (R): CA 53.816 53.816 53.543 0.273 RESID 4 (R): CB 35.162 35.162 33.200 1.962 RESID 4 (R): H 8.309 8.309 8.393 -0.083 RESID 5 (H): N 121.423 121.423 120.177 1.246 RESID 5 (H): HA 5.197 5.197 4.437 0.760 RESID 5 (H): C 170.917 170.917 172.802 -1.885 RESID 5 (H): CA 52.151 52.151 54.275 -2.124 RESID 5 (H): CB 29.920 29.920 30.858 -0.938 RESID 5 (H): H 8.591 8.591 8.141 0.450 RESID 6 (F): N 122.961 122.961 120.701 2.260 RESID 6 (F): HA 6.042 6.042 4.432 1.610 RESID 6 (F): C 171.599 171.599 172.887 -1.288 RESID 6 (F): CA 55.284 55.284 54.275 1.009 RESID 6 (F): CB 43.276 43.276 39.548 3.728 RESID 6 (F): H 7.523 7.523 8.034 -0.511 RESID 7 (Y): N 119.822 119.822 116.830 2.992 RESID 7 (Y): HA 5.692 5.692 5.186 0.506 RESID 7 (Y): C 173.785 173.785 174.648 -0.863 RESID 7 (Y): CA 55.865 55.865 56.499 -0.634 RESID 7 (Y): CB 44.067 44.067 41.289 2.778 RESID 7 (Y): H 9.313 9.313 8.122 1.191 RESID 8 (H): N 114.648 114.648 115.725 -1.077 RESID 8 (H): HA 6.178 6.178 5.915 0.263 RESID 8 (H): C 170.959 170.959 174.249 -3.290 RESID 8 (H): CA 54.875 54.875 53.485 1.390 RESID 8 (H): CB 36.453 36.453 34.358 2.095 RESID 8 (H): H 9.369 9.369 8.589 0.780 RESID 9 (V): N 120.650 120.650 119.680 0.970 RESID 9 (V): HA 3.561 3.561 3.979 -0.418 RESID 9 (V): C 170.078 170.078 173.795 -3.717 RESID 9 (V): CA 61.367 61.367 61.298 0.069 RESID 9 (V): CB 34.926 34.926 33.657 1.269 RESID 9 (V): H 8.936 8.936 8.267 0.669 RESID 10 (L): N 125.870 125.870 129.785 -3.915 RESID 10 (L): HA 4.614 4.614 4.772 -0.158 RESID 10 (L): C 171.186 171.186 174.711 -3.525 RESID 10 (L): CA 52.217 52.217 53.589 -1.372 RESID 10 (L): CB 46.523 46.523 43.358 3.166 RESID 10 (L): H 7.452 7.452 8.772 -1.320 RESID 11 (V): N 128.355 128.355 125.105 3.250 RESID 11 (V): HA 4.086 4.086 4.469 -0.383 RESID 11 (V): C 173.155 173.155 174.009 -0.854 RESID 11 (V): CA 61.124 61.124 60.902 0.222 RESID 11 (V): CB 32.522 32.522 33.050 -0.528 RESID 11 (V): H 9.422 9.422 8.636 0.786 RESID 12 (K): N 123.610 123.610 129.465 -5.855 RESID 12 (K): HA 4.215 4.215 4.442 -0.227 RESID 12 (K): C 170.645 170.645 175.517 -4.872 RESID 12 (K): CA 56.259 56.259 56.113 0.146 RESID 12 (K): CB 34.702 34.702 34.219 0.483 RESID 12 (K): H 9.071 9.071 8.763 0.308 RESID 13 (H): N 110.414 110.414 115.716 -5.302 RESID 13 (H): HA 4.396 4.396 4.685 -0.289 RESID 13 (H): C 172.651 172.651 174.785 -2.134 RESID 13 (H): CA 54.368 54.368 55.438 -1.070 RESID 13 (H): CB 33.731 33.731 32.428 1.303 RESID 13 (H): H 6.186 6.186 8.171 -1.985 RESID 14 (K): N 115.373 115.373 121.125 -5.752 RESID 14 (K): HA 4.074 4.074 4.091 -0.017 RESID 14 (K): C 172.860 172.860 176.803 -3.943 RESID 14 (K): CA 58.131 58.131 56.362 1.769 RESID 14 (K): CB 32.074 32.074 31.683 0.391 RESID 14 (K): H 9.074 9.074 8.183 0.891 RESID 15 (D): N 119.786 119.786 118.191 1.595 RESID 15 (D): HA 5.117 5.117 4.578 0.539 RESID 15 (D): C 173.969 173.969 176.124 -2.155 RESID 15 (D): CA 54.644 54.644 54.215 0.430 RESID 15 (D): CB 41.772 41.772 41.491 0.281 RESID 15 (D): H 8.951 8.951 7.187 1.764 RESID 16 (V): N 113.297 113.297 116.469 -3.172 RESID 16 (V): HA 4.353 4.353 4.083 0.270 RESID 16 (V): C 172.635 172.635 176.144 -3.509 RESID 16 (V): CA 60.510 60.510 61.466 -0.956 RESID 16 (V): CB 31.450 31.450 32.282 -0.832 RESID 16 (V): H 6.826 6.826 7.245 -0.419 RESID 17 (R): N 119.898 119.898 120.426 -0.528 RESID 17 (R): HA 3.990 3.990 4.198 -0.208 RESID 17 (R): C 174.690 174.690 176.955 -2.265 RESID 17 (R): CA 58.501 58.501 58.517 -0.016 RESID 17 (R): CB 29.664 29.664 30.489 -0.825 RESID 17 (R): H 8.305 8.305 8.572 -0.267 RESID 18 (R): N 116.580 116.580 117.179 -0.599 RESID 18 (R): HA 4.643 4.643 4.750 -0.107 RESID 18 (R): C 171.330 171.330 174.521 -3.191 RESID 18 (R): CA 53.059 53.059 53.711 -0.652 RESID 18 (R): CB 29.538 29.538 30.037 -0.499 RESID 18 (R): H 8.304 8.304 8.308 -0.004 RESID 19 (P): HA 4.177 4.177 4.575 -0.398 RESID 19 (P): C 171.575 171.575 176.997 -5.422 RESID 19 (P): CA 62.693 62.693 63.642 -0.949 RESID 19 (P): CB 27.756 27.756 32.172 -4.416 RESID 20 (S): N 119.112 119.112 114.723 4.389 RESID 20 (S): HA 5.172 5.172 4.392 0.780 RESID 20 (S): C 171.036 171.036 174.144 -3.108 RESID 20 (S): CA 56.630 56.630 58.681 -2.050 RESID 20 (S): CB 65.310 65.310 64.045 1.265 RESID 20 (S): H 8.587 8.587 8.132 0.455 RESID 21 (S): N 116.758 116.758 119.032 -2.274 RESID 21 (S): HA 4.448 4.448 4.569 -0.121 RESID 21 (S): C 173.204 173.204 172.805 0.399 RESID 21 (S): CA 57.984 57.984 58.104 -0.120 RESID 21 (S): CB 63.579 63.579 63.083 0.496 RESID 21 (S): H 9.000 9.000 8.396 0.604 RESID 22 (L): N 129.332 129.332 127.128 2.204 RESID 22 (L): HA 4.560 4.560 4.516 0.044 RESID 22 (L): C 172.591 172.591 175.407 -2.816 RESID 22 (L): CA 53.332 53.332 52.482 0.850 RESID 22 (L): CB 41.996 41.996 39.681 2.315 RESID 22 (L): H 8.292 8.292 8.259 0.033 RESID 23 (A): N 125.266 125.266 125.042 0.224 RESID 23 (A): HA 4.174 4.174 4.833 -0.659 RESID 23 (A): C 176.009 176.009 175.577 0.432 RESID 23 (A): CA 50.357 50.357 49.522 0.835 RESID 23 (A): CB 18.298 18.298 19.615 -1.317 RESID 23 (A): H 7.521 7.521 7.462 0.059 RESID 24 (P): HA 4.406 4.406 4.428 -0.022 RESID 24 (P): C 175.951 175.951 177.124 -1.173 RESID 24 (P): CA 64.918 64.918 64.348 0.570 RESID 24 (P): CB 31.480 31.480 32.057 -0.577 RESID 25 (R): N 113.570 113.570 116.817 -3.247 RESID 25 (R): HA 3.997 3.997 4.374 -0.377 RESID 25 (R): C 173.076 173.076 175.948 -2.872 RESID 25 (R): CA 57.993 57.993 56.800 1.193 RESID 25 (R): CB 29.623 29.623 30.322 -0.699 RESID 25 (R): H 7.997 7.997 8.014 -0.017 RESID 26 (N): N 118.698 118.698 116.979 1.719 RESID 26 (N): HA 4.684 4.684 4.757 -0.073 RESID 26 (N): C 171.211 171.211 174.244 -3.033 RESID 26 (N): CA 51.481 51.481 52.195 -0.714 RESID 26 (N): CB 36.343 36.343 38.274 -1.931 RESID 26 (N): H 7.314 7.314 7.939 -0.625 RESID 27 (K): N 122.069 122.069 119.992 2.077 RESID 27 (K): HA 3.545 3.545 4.196 -0.651 RESID 27 (K): C 175.308 175.308 177.364 -2.056 RESID 27 (K): CA 58.932 58.932 57.535 1.397 RESID 27 (K): CB 32.223 32.223 32.575 -0.352 RESID 27 (K): H 6.739 6.739 7.787 -1.048 RESID 28 (G): N 115.186 115.186 109.872 5.314 RESID 28 (G): C 172.044 172.044 173.904 -1.860 RESID 28 (G): CA 44.167 44.167 44.856 -0.689 RESID 28 (G): H 9.170 9.170 8.637 0.533 RESID 29 (E): N 123.612 123.612 122.106 1.506 RESID 29 (E): HA 3.988 3.988 4.321 -0.333 RESID 29 (E): C 173.511 173.511 175.142 -1.631 RESID 29 (E): CA 57.456 57.456 56.376 1.081 RESID 29 (E): CB 29.848 29.848 30.658 -0.810 RESID 29 (E): H 8.247 8.247 7.730 0.517 RESID 30 (K): N 127.143 127.143 123.099 4.044 RESID 30 (K): HA 4.136 4.136 4.614 -0.478 RESID 30 (K): C 173.356 173.356 175.555 -2.199 RESID 30 (K): CA 57.006 57.006 55.154 1.852 RESID 30 (K): CB 32.352 32.352 35.664 -3.312 RESID 30 (K): H 8.580 8.580 8.420 0.160 RESID 31 (I): N 125.431 125.431 122.812 2.619 RESID 31 (I): HA 4.126 4.126 4.311 -0.185 RESID 31 (I): C 172.968 172.968 175.707 -2.739 RESID 31 (I): CA 58.365 58.365 60.933 -2.568 RESID 31 (I): CB 35.846 35.846 39.800 -3.954 RESID 31 (I): H 8.136 8.136 8.242 -0.106 RESID 32 (T): N 116.000 116.000 119.209 -3.209 RESID 32 (T): HA 4.391 4.391 4.452 -0.061 RESID 32 (T): C 172.242 172.242 174.294 -2.052 RESID 32 (T): CA 60.626 60.626 61.649 -1.023 RESID 32 (T): CB 69.692 69.692 69.279 0.413 RESID 32 (T): H 8.501 8.501 8.395 0.106 RESID 33 (R): N 122.696 122.696 121.962 0.734 RESID 33 (R): HA 4.516 4.516 4.500 0.016 RESID 33 (R): C 171.016 171.016 175.763 -4.747 RESID 33 (R): CA 55.200 55.200 55.782 -0.582 RESID 33 (R): CB 29.990 29.990 31.399 -1.409 RESID 33 (R): H 7.156 7.156 7.856 -0.700 RESID 34 (S): N 117.773 117.773 113.694 4.079 RESID 34 (S): HA 4.536 4.536 5.111 -0.575 RESID 34 (S): C 172.654 172.654 176.040 -3.386 RESID 34 (S): CA 57.072 57.072 57.121 -0.049 RESID 34 (S): CB 65.763 65.763 65.120 0.643 RESID 34 (S): H 9.144 9.144 8.207 0.936 RESID 35 (R): N 122.568 122.568 120.838 1.730 RESID 35 (R): HA 3.362 3.362 3.977 -0.615 RESID 35 (R): C 174.904 174.904 178.259 -3.355 RESID 35 (R): CA 60.234 60.234 59.404 0.830 RESID 35 (R): CB 29.363 29.363 28.894 0.469 RESID 35 (R): H 8.904 8.904 8.682 0.222 RESID 36 (A): N 120.049 120.049 119.391 0.658 RESID 36 (A): HA 3.861 3.861 4.083 -0.222 RESID 36 (A): C 177.495 177.495 179.846 -2.351 RESID 36 (A): CA 54.849 54.849 54.590 0.259 RESID 36 (A): CB 17.598 17.598 17.839 -0.241 RESID 36 (A): H 8.120 8.120 8.459 -0.339 RESID 37 (D): N 118.222 118.222 118.913 -0.691 RESID 37 (D): HA 4.313 4.313 4.457 -0.144 RESID 37 (D): C 176.547 176.547 178.068 -1.521 RESID 37 (D): CA 56.653 56.653 57.133 -0.479 RESID 37 (D): CB 40.656 40.656 41.107 -0.451 RESID 37 (D): H 7.877 7.877 8.001 -0.124 RESID 38 (A): N 124.726 124.726 123.020 1.706 RESID 38 (A): HA 3.928 3.928 3.922 0.006 RESID 38 (A): C 175.791 175.791 179.408 -3.617 RESID 38 (A): CA 55.163 55.163 55.375 -0.212 RESID 38 (A): CB 18.040 18.040 18.656 -0.616 RESID 38 (A): H 8.269 8.269 7.388 0.881 RESID 39 (I): N 119.010 119.010 117.774 1.236 RESID 39 (I): HA 3.476 3.476 3.517 -0.041 RESID 39 (I): C 175.129 175.129 178.081 -2.952 RESID 39 (I): CA 65.121 65.121 66.055 -0.934 RESID 39 (I): CB 37.411 37.411 37.718 -0.307 RESID 39 (I): H 7.974 7.974 8.032 -0.058 RESID 40 (N): N 117.393 117.393 117.747 -0.354 RESID 40 (N): HA 4.332 4.332 4.455 -0.123 RESID 40 (N): C 175.608 175.608 177.657 -2.049 RESID 40 (N): CA 55.865 55.865 55.914 -0.049 RESID 40 (N): CB 37.589 37.589 38.611 -1.022 RESID 40 (N): H 8.122 8.122 7.521 0.601 RESID 41 (L): N 123.846 123.846 121.956 1.890 RESID 41 (L): HA 4.127 4.127 3.664 0.463 RESID 41 (L): C 175.147 175.147 177.680 -2.533 RESID 41 (L): CA 57.816 57.816 57.995 -0.179 RESID 41 (L): CB 41.589 41.589 41.132 0.457 RESID 41 (L): H 8.220 8.220 7.863 0.357 RESID 42 (A): N 120.677 120.677 119.526 1.151 RESID 42 (A): HA 3.763 3.763 3.687 0.076 RESID 42 (A): C 176.512 176.512 179.713 -3.201 RESID 42 (A): CA 55.411 55.411 55.273 0.138 RESID 42 (A): CB 17.619 17.619 18.096 -0.477 RESID 42 (A): H 7.959 7.959 7.556 0.403 RESID 43 (Q): N 114.196 114.196 117.218 -3.022 RESID 43 (Q): HA 3.963 3.963 4.011 -0.048 RESID 43 (Q): C 176.189 176.189 178.516 -2.327 RESID 43 (Q): CA 58.629 58.629 58.447 0.182 RESID 43 (Q): CB 27.777 27.777 28.669 -0.892 RESID 43 (Q): H 8.275 8.275 7.582 0.693 RESID 44 (A): N 124.632 124.632 122.442 2.190 RESID 44 (A): HA 4.092 4.092 4.015 0.077 RESID 44 (A): C 178.108 178.108 179.285 -1.177 RESID 44 (A): CA 54.752 54.752 54.667 0.085 RESID 44 (A): CB 17.241 17.241 18.507 -1.266 RESID 44 (A): H 8.134 8.134 7.891 0.243 RESID 45 (I): N 120.659 120.659 118.304 2.355 RESID 45 (I): HA 3.323 3.323 3.738 -0.415 RESID 45 (I): C 176.240 176.240 178.455 -2.215 RESID 45 (I): CA 65.254 65.254 65.123 0.132 RESID 45 (I): CB 37.531 37.531 38.018 -0.487 RESID 45 (I): H 7.970 7.970 8.123 -0.153 RESID 46 (L): N 117.950 117.950 117.691 0.259 RESID 46 (L): HA 4.223 4.223 4.349 -0.126 RESID 46 (L): C 177.868 177.868 177.740 0.128 RESID 46 (L): CA 57.585 57.585 57.904 -0.319 RESID 46 (L): CB 41.627 41.627 41.111 0.516 RESID 46 (L): H 7.360 7.360 7.566 -0.206 RESID 47 (A): N 120.942 120.942 119.294 1.648 RESID 47 (A): HA 4.072 4.072 4.330 -0.258 RESID 47 (A): C 176.501 176.501 179.388 -2.887 RESID 47 (A): CA 53.869 53.869 53.165 0.704 RESID 47 (A): CB 17.600 17.600 18.017 -0.416 RESID 47 (A): H 8.135 8.135 7.207 0.928 RESID 48 (Q): N 116.773 116.773 118.303 -1.530 RESID 48 (Q): HA 3.947 3.947 4.160 -0.213 RESID 48 (Q): C 173.703 173.703 176.876 -3.173 RESID 48 (Q): CA 57.455 57.455 57.694 -0.239 RESID 48 (Q): CB 27.999 27.999 28.665 -0.665 RESID 48 (Q): H 7.615 7.615 8.184 -0.569 RESID 49 (H): N 116.736 116.736 116.075 0.661 RESID 49 (H): HA 4.686 4.686 4.516 0.170 RESID 49 (H): C 172.191 172.191 173.873 -1.682 RESID 49 (H): CA 53.597 53.597 52.213 1.384 RESID 49 (H): CB 28.298 28.298 26.814 1.484 RESID 49 (H): H 7.373 7.373 7.654 -0.281 RESID 50 (K): N 119.417 119.417 123.295 -3.878 RESID 50 (K): HA 4.048 4.048 4.090 -0.042 RESID 50 (K): C 174.041 174.041 176.572 -2.531 RESID 50 (K): CA 58.207 58.207 57.435 0.772 RESID 50 (K): CB 31.869 31.869 31.555 0.314 RESID 50 (K): H 7.494 7.494 7.655 -0.161 RESID 51 (E): N 117.754 117.754 119.413 -1.659 RESID 51 (E): HA 4.097 4.097 3.830 0.267 RESID 51 (E): C 173.337 173.337 175.373 -2.036 RESID 51 (E): CA 57.273 57.273 57.004 0.269 RESID 51 (E): CB 28.391 28.391 27.778 0.613 RESID 51 (E): H 8.916 8.916 8.648 0.268 RESID 52 (R): N 118.808 118.808 116.500 2.308 RESID 52 (R): HA 4.511 4.511 4.419 0.092 RESID 52 (R): C 172.824 172.824 173.448 -0.624 RESID 52 (R): CA 55.657 55.657 55.006 0.651 RESID 52 (R): CB 31.484 31.484 31.974 -0.490 RESID 52 (R): H 7.708 7.708 7.638 0.070 RESID 53 (K): N 121.953 121.953 120.713 1.240 RESID 53 (K): HA 4.502 4.502 4.782 -0.280 RESID 53 (K): C 173.892 173.892 174.802 -0.910 RESID 53 (K): CA 56.580 56.580 56.224 0.356 RESID 53 (K): CB 32.659 32.659 33.068 -0.409 RESID 53 (K): H 8.698 8.698 8.281 0.417 RESID 54 (T): N 109.590 109.590 114.349 -4.759 RESID 54 (T): HA 4.925 4.925 5.177 -0.252 RESID 54 (T): C 171.619 171.619 173.431 -1.812 RESID 54 (T): CA 59.929 59.929 61.375 -1.446 RESID 54 (T): CB 70.010 70.010 71.619 -1.609 RESID 54 (T): H 7.485 7.485 7.779 -0.294 RESID 55 (W): N 125.280 125.280 126.607 -1.327 RESID 55 (W): HA 4.994 4.994 4.858 0.136 RESID 55 (W): C 174.476 174.476 175.768 -1.292 RESID 55 (W): CA 55.069 55.069 56.692 -1.623 RESID 55 (W): CB 31.112 31.112 31.124 -0.012 RESID 55 (W): H 9.334 9.334 8.337 0.997 RESID 56 (S): N 122.007 122.007 116.196 5.811 RESID 56 (S): HA 4.681 4.681 4.723 -0.042 RESID 56 (S): C 172.033 172.033 175.230 -3.197 RESID 56 (S): CA 56.530 56.530 57.010 -0.480 RESID 56 (S): CB 65.129 65.129 65.008 0.121 RESID 56 (S): H 9.350 9.350 8.573 0.777 RESID 57 (L): N 123.899 123.899 122.855 1.044 RESID 57 (L): HA 3.895 3.895 4.921 -1.026 RESID 57 (L): C 175.734 175.734 178.632 -2.898 RESID 57 (L): CA 58.307 58.307 57.826 0.481 RESID 57 (L): CB 40.951 40.951 42.090 -1.139 RESID 57 (L): H 8.828 8.828 8.508 0.320 RESID 58 (D): N 115.249 115.249 117.741 -2.492 RESID 58 (D): HA 4.183 4.183 4.585 -0.402 RESID 58 (D): C 176.605 176.605 177.503 -0.898 RESID 58 (D): CA 57.043 57.043 56.516 0.527 RESID 58 (D): CB 40.308 40.308 40.929 -0.621 RESID 58 (D): H 8.229 8.229 8.479 -0.251 RESID 59 (E): N 118.743 118.743 120.009 -1.266 RESID 59 (E): HA 3.912 3.912 4.301 -0.389 RESID 59 (E): C 176.819 176.819 178.113 -1.294 RESID 59 (E): CA 58.459 58.459 58.442 0.017 RESID 59 (E): CB 30.086 30.086 29.938 0.148 RESID 59 (E): H 7.589 7.589 7.934 -0.345 RESID 60 (F): N 121.809 121.809 120.251 1.558 RESID 60 (F): HA 4.147 4.147 4.061 0.086 RESID 60 (F): C 174.448 174.448 177.753 -3.305 RESID 60 (F): CA 62.439 62.439 61.852 0.586 RESID 60 (F): CB 38.980 38.980 39.153 -0.173 RESID 60 (F): H 8.055 8.055 7.740 0.315 RESID 61 (V): N 118.759 118.759 115.265 3.494 RESID 61 (V): HA 3.465 3.465 3.608 -0.143 RESID 61 (V): C 175.119 175.119 177.902 -2.783 RESID 61 (V): CA 66.454 66.454 65.956 0.498 RESID 61 (V): CB 31.345 31.345 31.435 -0.090 RESID 61 (V): H 9.098 9.098 7.705 1.393 RESID 62 (Q): N 117.732 117.732 117.666 0.066 RESID 62 (Q): HA 3.762 3.762 4.160 -0.398 RESID 62 (Q): C 172.363 172.363 177.495 -5.132 RESID 62 (Q): CA 59.025 59.025 57.762 1.263 RESID 62 (Q): CB 27.967 27.967 28.720 -0.753 RESID 62 (Q): H 7.462 7.462 7.863 -0.401 RESID 63 (V): N 113.433 113.433 118.193 -4.760 RESID 63 (V): HA 4.147 4.147 3.658 0.489 RESID 63 (V): C 176.157 176.157 177.483 -1.326 RESID 63 (V): CA 64.982 64.982 64.663 0.319 RESID 63 (V): CB 30.895 30.895 31.936 -1.040 RESID 63 (V): H 6.895 6.895 7.481 -0.586 RESID 64 (V): N 122.958 122.958 120.115 2.843 RESID 64 (V): HA 3.307 3.307 3.637 -0.330 RESID 64 (V): C 176.891 176.891 177.961 -1.070 RESID 64 (V): CA 66.872 66.872 65.675 1.197 RESID 64 (V): CB 31.240 31.240 30.877 0.363 RESID 64 (V): H 7.908 7.908 8.112 -0.204 RESID 65 (R): N 118.898 118.898 119.439 -0.541 RESID 65 (R): HA 3.754 3.754 4.093 -0.339 RESID 65 (R): C 175.082 175.082 176.375 -1.293 RESID 65 (R): CA 59.710 59.710 57.711 1.999 RESID 65 (R): CB 29.819 29.819 29.683 0.136 RESID 65 (R): H 8.459 8.459 7.350 1.109 RESID 66 (D): N 115.125 115.125 115.242 -0.117 RESID 66 (D): HA 4.326 4.326 4.388 -0.062 RESID 66 (D): C 174.721 174.721 175.486 -0.765 RESID 66 (D): CA 55.771 55.771 55.767 0.005 RESID 66 (D): CB 41.983 41.983 40.728 1.255 RESID 66 (D): H 7.446 7.446 7.998 -0.552 RESID 67 (F): N 111.221 111.221 116.918 -5.697 RESID 67 (F): HA 4.691 4.691 4.567 0.124 RESID 67 (F): C 174.114 174.114 175.919 -1.805 RESID 67 (F): CA 58.940 58.940 57.157 1.783 RESID 67 (F): CB 42.781 42.781 40.300 2.482 RESID 67 (F): H 8.044 8.044 7.093 0.951 RESID 68 (S): N 110.726 110.726 117.034 -6.308 RESID 68 (S): HA 4.313 4.313 4.362 -0.049 RESID 68 (S): C 174.559 174.559 174.667 -0.108 RESID 68 (S): CA 58.905 58.905 59.292 -0.387 RESID 68 (S): CB 65.317 65.317 63.430 1.887 RESID 68 (S): H 8.462 8.462 7.839 0.623 RESID 69 (E): N 126.213 126.213 127.637 -1.424 RESID 69 (E): HA 4.650 4.650 4.635 0.015 RESID 69 (E): C 172.201 172.201 175.001 -2.800 RESID 69 (E): CA 55.493 55.493 55.098 0.395 RESID 69 (E): CB 29.575 29.575 29.787 -0.212 RESID 69 (E): H 9.298 9.298 8.271 1.027 RESID 70 (C): N 124.210 124.210 120.632 3.578 RESID 70 (C): HA 4.310 4.310 4.778 -0.468 RESID 70 (C): C 173.632 173.632 176.979 -3.347 RESID 70 (C): CA 58.718 58.718 57.156 1.562 RESID 70 (C): CB 30.055 30.055 31.287 -1.232 RESID 70 (C): H 7.610 7.610 8.548 -0.938 RESID 71 (G): N 118.767 118.767 109.474 9.293 RESID 71 (G): C 174.447 174.447 175.874 -1.427 RESID 71 (G): CA 47.313 47.313 47.175 0.138 RESID 71 (G): H 8.712 8.712 8.747 -0.035 RESID 72 (S): N 123.624 123.624 115.365 8.259 RESID 72 (S): HA 4.146 4.146 4.286 -0.140 RESID 72 (S): C 175.737 175.737 175.673 0.064 RESID 72 (S): CA 61.353 61.353 58.413 2.941 RESID 72 (S): CB 62.668 62.668 62.585 0.083 RESID 72 (S): H 10.436 10.436 8.004 2.432 RESID 73 (A): N 128.994 128.994 125.538 3.456 RESID 73 (A): HA 3.991 3.991 3.995 -0.004 RESID 73 (A): C 176.885 176.885 179.133 -2.248 RESID 73 (A): CA 55.115 55.115 55.113 0.002 RESID 73 (A): CB 18.363 18.363 18.312 0.051 RESID 73 (A): H 8.480 8.480 8.351 0.129 RESID 74 (K): N 119.815 119.815 117.277 2.538 RESID 74 (K): HA 4.146 4.146 4.031 0.115 RESID 74 (K): C 173.942 173.942 177.356 -3.414 RESID 74 (K): CA 58.981 58.981 58.947 0.034 RESID 74 (K): CB 32.424 32.424 32.458 -0.034 RESID 74 (K): H 8.043 8.043 7.722 0.321 RESID 75 (R): N 118.332 118.332 115.569 2.763 RESID 75 (R): HA 4.742 4.742 4.575 0.167 RESID 75 (R): C 173.269 173.269 175.592 -2.323 RESID 75 (R): CA 54.048 54.048 54.956 -0.908 RESID 75 (R): CB 28.796 28.796 29.902 -1.106 RESID 75 (R): H 7.536 7.536 7.951 -0.415 RESID 76 (D): N 115.890 115.890 118.500 -2.610 RESID 76 (D): HA 4.310 4.310 4.284 0.026 RESID 76 (D): C 169.530 169.530 175.863 -6.333 RESID 76 (D): CA 56.876 56.876 55.679 1.197 RESID 76 (D): CB 39.268 39.268 38.435 0.833 RESID 76 (D): H 7.601 7.601 8.644 -1.043 RESID 77 (G): N 100.656 100.656 104.868 -4.212 RESID 77 (G): C 170.735 170.735 173.791 -3.056 RESID 77 (G): CA 56.712 56.712 45.991 10.721 RESID 77 (G): H 8.218 8.218 8.026 0.192 RESID 78 (D): N 118.744 118.744 119.895 -1.151 RESID 78 (D): HA 3.085 3.085 4.987 -1.902 RESID 78 (D): C 173.696 173.696 176.021 -2.325 RESID 78 (D): CA 54.461 54.461 54.325 0.135 RESID 78 (D): CB 41.330 41.330 41.211 0.119 RESID 78 (D): H 6.679 6.679 7.539 -0.860 RESID 79 (L): N 127.557 127.557 124.718 2.839 RESID 79 (L): HA 4.333 4.333 4.654 -0.321 RESID 79 (L): C 175.311 175.311 177.443 -2.132 RESID 79 (L): CA 54.093 54.093 54.612 -0.519 RESID 79 (L): CB 41.896 41.896 42.186 -0.290 RESID 79 (L): H 8.837 8.837 8.231 0.606 RESID 80 (G): N 109.745 109.745 110.553 -0.808 RESID 80 (G): C 169.506 169.506 173.849 -4.343 RESID 80 (G): CA 44.467 44.467 43.809 0.658 RESID 80 (G): H 8.744 8.744 8.334 0.410 RESID 81 (M): N 118.177 118.177 117.652 0.525 RESID 81 (M): HA 4.560 4.560 4.190 0.370 RESID 81 (M): C 173.929 173.929 175.613 -1.684 RESID 81 (M): CA 53.095 53.095 56.087 -2.992 RESID 81 (M): CB 29.720 29.720 31.751 -2.031 RESID 81 (M): H 7.894 7.894 8.007 -0.113 RESID 82 (V): N 129.209 129.209 125.176 4.033 RESID 82 (V): HA 4.257 4.257 4.381 -0.124 RESID 82 (V): C 172.520 172.520 174.339 -1.819 RESID 82 (V): CA 61.786 61.786 60.571 1.215 RESID 82 (V): CB 33.979 33.979 35.167 -1.188 RESID 82 (V): H 9.085 9.085 8.560 0.525 RESID 83 (E): N 125.940 125.940 127.470 -1.530 RESID 83 (E): HA 4.949 4.949 4.726 0.223 RESID 83 (E): C 175.328 175.328 175.625 -0.297 RESID 83 (E): CA 54.236 54.236 54.713 -0.477 RESID 83 (E): CB 31.344 31.344 31.636 -0.292 RESID 83 (E): H 8.608 8.608 8.599 0.009 RESID 84 (S): N 121.587 121.587 120.129 1.458 RESID 84 (S): HA 4.009 4.009 3.776 0.233 RESID 84 (S): C 172.341 172.341 174.805 -2.464 RESID 84 (S): CA 59.451 59.451 59.937 -0.486 RESID 84 (S): CB 62.340 62.340 63.012 -0.672 RESID 84 (S): H 8.737 8.737 8.647 0.090 RESID 85 (G): N 114.678 114.678 113.834 0.844 RESID 85 (G): C 172.501 172.501 174.517 -2.016 RESID 85 (G): CA 45.190 45.190 45.189 0.001 RESID 85 (G): H 10.247 10.247 8.564 1.683 RESID 86 (T): N 117.468 117.468 114.343 3.125 RESID 86 (T): HA 4.026 4.026 4.201 -0.175 RESID 86 (T): C 172.415 172.415 175.646 -3.231 RESID 86 (T): CA 64.666 64.666 62.315 2.351 RESID 86 (T): CB 69.421 69.421 69.626 -0.205 RESID 86 (T): H 8.398 8.398 7.616 0.782 RESID 87 (Y): N 123.120 123.120 122.002 1.118 RESID 87 (Y): HA 4.355 4.355 4.234 0.121 RESID 87 (Y): C 172.035 172.035 175.821 -3.786 RESID 87 (Y): CA 57.361 57.361 58.617 -1.256 RESID 87 (Y): CB 38.651 38.651 38.707 -0.056 RESID 87 (Y): H 8.869 8.869 8.369 0.500 RESID 88 (T): N 109.212 109.212 112.547 -3.335 RESID 88 (T): HA 4.304 4.304 4.333 -0.029 RESID 88 (T): C 172.134 172.134 174.445 -2.311 RESID 88 (T): CA 61.468 61.468 61.209 0.259 RESID 88 (T): CB 70.553 70.553 69.826 0.727 RESID 88 (T): H 7.339 7.339 8.056 -0.717 RESID 89 (E): N 122.460 122.460 119.643 2.817 RESID 89 (E): HA 4.058 4.058 3.994 0.064 RESID 89 (E): C 175.844 175.844 177.648 -1.804 RESID 89 (E): CA 59.853 59.853 58.639 1.214 RESID 89 (E): CB 29.322 29.322 29.740 -0.418 RESID 89 (E): H 8.819 8.819 8.411 0.408 RESID 90 (G): N 107.861 107.861 113.262 -5.401 RESID 90 (G): C 172.835 172.835 174.370 -1.535 RESID 90 (G): CA 46.411 46.411 45.515 0.896 RESID 90 (G): H 8.734 8.734 9.095 -0.361 RESID 91 (F): N 120.792 120.792 122.051 -1.259 RESID 91 (F): HA 3.691 3.691 4.389 -0.698 RESID 91 (F): C 173.756 173.756 175.457 -1.701 RESID 91 (F): CA 60.625 60.625 60.374 0.251 RESID 91 (F): CB 39.869 39.869 40.226 -0.357 RESID 91 (F): H 7.392 7.392 7.366 0.026 RESID 92 (D): N 119.990 119.990 118.288 1.702 RESID 92 (D): HA 4.473 4.473 4.659 -0.186 RESID 92 (D): C 176.108 176.108 178.364 -2.256 RESID 92 (D): CA 57.792 57.792 57.114 0.678 RESID 92 (D): CB 40.222 40.222 40.855 -0.633 RESID 92 (D): H 8.339 8.339 8.105 0.234 RESID 93 (T): N 114.592 114.592 113.614 0.978 RESID 93 (T): HA 3.807 3.807 4.180 -0.373 RESID 93 (T): C 173.478 173.478 175.423 -1.945 RESID 93 (T): CA 66.000 66.000 64.808 1.192 RESID 93 (T): CB 68.763 68.763 69.039 -0.276 RESID 93 (T): H 8.609 8.609 8.361 0.248 RESID 94 (V): N 118.669 118.669 120.433 -1.764 RESID 94 (V): HA 3.688 3.688 4.008 -0.320 RESID 94 (V): C 176.137 176.137 177.051 -0.914 RESID 94 (V): CA 64.692 64.692 64.785 -0.093 RESID 94 (V): CB 32.207 32.207 32.118 0.089 RESID 94 (V): H 6.772 6.772 7.271 -0.499 RESID 95 (A): N 123.356 123.356 122.678 0.678 RESID 95 (A): HA 3.128 3.128 3.753 -0.625 RESID 95 (A): C 177.254 177.254 178.126 -0.872 RESID 95 (A): CA 55.202 55.202 54.786 0.416 RESID 95 (A): CB 17.905 17.905 18.051 -0.146 RESID 95 (A): H 8.890 8.890 8.080 0.810 RESID 96 (F): N 111.667 111.667 114.020 -2.353 RESID 96 (F): HA 4.170 4.170 4.645 -0.475 RESID 96 (F): C 171.898 171.898 177.426 -5.528 RESID 96 (F): CA 61.633 61.633 58.538 3.095 RESID 96 (F): CB 36.448 36.448 39.362 -2.914 RESID 96 (F): H 8.431 8.431 7.770 0.661 RESID 97 (S): N 113.144 113.144 117.031 -3.887 RESID 97 (S): HA 4.635 4.635 4.517 0.118 RESID 97 (S): C 172.020 172.020 175.310 -3.290 RESID 97 (S): CA 58.521 58.521 59.896 -1.375 RESID 97 (S): CB 64.820 64.820 63.804 1.016 RESID 97 (S): H 7.348 7.348 7.836 -0.488 RESID 98 (L): N 121.390 121.390 120.936 0.454 RESID 98 (L): HA 4.131 4.131 4.158 -0.027 RESID 98 (L): C 175.754 175.754 176.143 -0.389 RESID 98 (L): CA 55.059 55.059 55.375 -0.316 RESID 98 (L): CB 42.757 42.757 41.966 0.791 RESID 98 (L): H 6.790 6.790 7.900 -1.110 RESID 99 (K): N 124.409 124.409 118.326 6.083 RESID 99 (K): HA 4.245 4.245 4.374 -0.129 RESID 99 (K): C 173.517 173.517 176.253 -2.736 RESID 99 (K): CA 55.439 55.439 55.530 -0.091 RESID 99 (K): CB 32.792 32.792 33.517 -0.725 RESID 99 (K): H 9.086 9.086 8.303 0.783 RESID 100 (S): N 115.642 115.642 115.648 -0.006 RESID 100 (S): HA 3.294 3.294 4.206 -0.912 RESID 100 (S): C 172.722 172.722 175.483 -2.761 RESID 100 (S): CA 60.816 60.816 59.752 1.064 RESID 100 (S): CB 62.342 62.342 62.920 -0.578 RESID 100 (S): H 8.469 8.469 8.308 0.161 RESID 101 (G): N 114.871 114.871 112.314 2.557 RESID 101 (G): C 169.465 169.465 173.365 -3.900 RESID 101 (G): CA 45.415 45.415 45.640 -0.225 RESID 101 (G): H 8.486 8.486 8.584 -0.098 RESID 102 (E): N 119.387 119.387 117.974 1.413 RESID 102 (E): HA 4.742 4.742 5.055 -0.313 RESID 102 (E): C 171.675 171.675 174.690 -3.015 RESID 102 (E): CA 55.276 55.276 54.355 0.921 RESID 102 (E): CB 32.307 32.307 34.115 -1.808 RESID 102 (E): H 7.594 7.594 7.594 -0.000 RESID 103 (V): N 119.700 119.700 121.862 -2.162 RESID 103 (V): HA 4.836 4.836 4.265 0.571 RESID 103 (V): C 173.611 173.611 176.066 -2.455 RESID 103 (V): CA 58.953 58.953 61.210 -2.257 RESID 103 (V): CB 33.653 33.653 33.692 -0.039 RESID 103 (V): H 7.884 7.884 8.614 -0.730 RESID 104 (S): N 123.705 123.705 123.749 -0.044 RESID 104 (S): HA 4.045 4.045 4.478 -0.433 RESID 104 (S): C 170.420 170.420 174.364 -3.944 RESID 104 (S): CA 58.515 58.515 57.798 0.717 RESID 104 (S): CB 66.400 66.400 63.754 2.646 RESID 104 (S): H 9.056 9.056 8.641 0.415 RESID 105 (A): N 117.355 117.355 122.753 -5.398 RESID 105 (A): HA 4.395 4.395 4.327 0.068 RESID 105 (A): C 172.593 172.593 176.391 -3.798 RESID 105 (A): CA 51.112 51.112 51.224 -0.112 RESID 105 (A): CB 16.566 16.566 18.008 -1.442 RESID 105 (A): H 7.269 7.269 8.326 -1.057 RESID 106 (P): HA 4.684 4.684 4.325 0.359 RESID 106 (P): C 174.527 174.527 175.639 -1.112 RESID 106 (P): CA 63.191 63.191 62.558 0.633 RESID 106 (P): CB 30.197 30.197 30.719 -0.522 RESID 107 (V): N 124.996 124.996 124.755 0.241 RESID 107 (V): HA 4.410 4.410 4.073 0.337 RESID 107 (V): C 171.642 171.642 175.708 -4.066 RESID 107 (V): CA 60.030 60.030 62.291 -2.261 RESID 107 (V): CB 34.707 34.707 32.880 1.827 RESID 107 (V): H 8.969 8.969 7.944 1.025 RESID 108 (E): N 128.257 128.257 126.938 1.319 RESID 108 (E): HA 5.188 5.188 5.030 0.158 RESID 108 (E): C 173.786 173.786 175.440 -1.654 RESID 108 (E): CA 56.033 56.033 55.118 0.915 RESID 108 (E): CB 31.648 31.648 32.052 -0.404 RESID 108 (E): H 8.971 8.971 8.637 0.334 RESID 109 (T): N 115.774 115.774 121.465 -5.691 RESID 109 (T): HA 4.828 4.828 4.726 0.102 RESID 109 (T): C 173.458 173.458 173.931 -0.473 RESID 109 (T): CA 61.175 61.175 60.380 0.795 RESID 109 (T): CB 72.651 72.651 70.346 2.305 RESID 109 (T): H 9.378 9.378 8.716 0.662 RESID 110 (E): N 118.681 118.681 120.788 -2.107 RESID 110 (E): HA 4.354 4.354 4.099 0.255 RESID 110 (E): C 174.619 174.619 177.843 -3.224 RESID 110 (E): CA 58.130 58.130 58.876 -0.746 RESID 110 (E): CB 28.500 28.500 29.549 -1.049 RESID 110 (E): H 9.445 9.445 8.733 0.712 RESID 111 (L): N 118.396 118.396 117.287 1.109 RESID 111 (L): HA 4.235 4.235 4.343 -0.107 RESID 111 (L): C 173.650 173.650 176.969 -3.319 RESID 111 (L): CA 55.074 55.074 55.907 -0.833 RESID 111 (L): CB 41.376 41.376 42.869 -1.493 RESID 111 (L): H 8.849 8.849 7.903 0.946 RESID 112 (G): N 103.523 103.523 101.558 1.965 RESID 112 (G): C 166.641 166.641 171.979 -5.338 RESID 112 (G): CA 43.820 43.820 45.035 -1.214 RESID 112 (G): H 7.437 7.437 7.641 -0.204 RESID 113 (V): N 121.766 121.766 121.715 0.051 RESID 113 (V): HA 4.636 4.636 4.904 -0.269 RESID 113 (V): C 171.516 171.516 175.562 -4.046 RESID 113 (V): CA 61.125 61.125 61.963 -0.838 RESID 113 (V): CB 32.510 32.510 32.206 0.304 RESID 113 (V): H 8.870 8.870 7.784 1.086 RESID 114 (H): N 125.383 125.383 127.072 -1.689 RESID 114 (H): HA 5.669 5.669 5.727 -0.058 RESID 114 (H): C 174.524 174.524 174.009 0.515 RESID 114 (H): CA 53.960 53.960 54.136 -0.176 RESID 114 (H): CB 30.978 30.978 33.365 -2.387 RESID 114 (H): H 9.850 9.850 9.193 0.657 RESID 115 (L): N 117.609 117.609 122.587 -4.978 RESID 115 (L): HA 4.330 4.330 4.624 -0.294 RESID 115 (L): C 172.779 172.779 175.089 -2.310 RESID 115 (L): CA 54.545 54.545 54.784 -0.239 RESID 115 (L): CB 43.651 43.651 44.514 -0.862 RESID 115 (L): H 8.459 8.459 8.262 0.197 RESID 116 (I): N 124.233 124.233 124.398 -0.165 RESID 116 (I): HA 4.391 4.391 4.870 -0.479 RESID 116 (I): C 169.528 169.528 174.174 -4.646 RESID 116 (I): CA 60.408 60.408 59.071 1.337 RESID 116 (I): CB 40.360 40.360 39.701 0.659 RESID 116 (I): H 8.597 8.597 8.018 0.579 RESID 117 (Y): N 126.661 126.661 121.583 5.078 RESID 117 (Y): HA 5.020 5.020 4.924 0.096 RESID 117 (Y): C 171.915 171.915 172.546 -0.631 RESID 117 (Y): CA 54.073 54.073 55.650 -1.577 RESID 117 (Y): CB 40.842 40.842 41.267 -0.425 RESID 117 (Y): H 8.646 8.646 7.644 1.002 RESID 118 (R): N 126.514 126.514 122.830 3.684 RESID 118 (R): HA 4.686 4.686 4.334 0.352 RESID 118 (R): C 171.048 171.048 173.783 -2.735 RESID 118 (R): CA 54.269 54.269 54.381 -0.112 RESID 118 (R): CB 30.628 30.628 31.662 -1.034 RESID 118 (R): H 7.162 7.162 7.986 -0.824 RESID 119 (V): N 124.856 124.856 124.204 0.652 RESID 119 (V): HA 3.446 3.446 4.126 -0.680 RESID 119 (V): C 171.576 171.576 175.322 -3.746 RESID 119 (V): CA 62.315 62.315 59.727 2.587 RESID 119 (V): CB 32.676 32.676 34.837 -2.162 RESID 119 (V): H 7.418 7.418 7.976 -0.558 N HA C CA CB H RESID 3 (E): 1.267 -0.074 -2.341 -0.079 -0.786 -0.436 RESID 4 (R): -2.457 -0.130 -3.410 0.273 1.962 -0.083 RESID 5 (H): 1.246 0.760 -1.885 -2.124 -0.938 0.450 RESID 6 (F): 2.260 1.610 -1.288 1.009 3.728 -0.511 RESID 7 (Y): 2.992 0.506 -0.863 -0.634 2.778 1.191 RESID 8 (H): -1.077 0.263 -3.290 1.390 2.095 0.780 RESID 9 (V): 0.970 -0.418 -3.717 0.069 1.269 0.669 RESID 10 (L): -3.915 -0.158 -3.525 -1.372 3.166 -1.320 RESID 11 (V): 3.250 -0.383 -0.854 0.222 -0.528 0.786 RESID 12 (K): -5.855 -0.227 -4.872 0.146 0.483 0.308 RESID 13 (H): -5.302 -0.289 -2.134 -1.070 1.303 -1.985 RESID 14 (K): -5.752 -0.017 -3.943 1.769 0.391 0.891 RESID 15 (D): 1.595 0.539 -2.155 0.430 0.281 1.764 RESID 16 (V): -3.172 0.270 -3.509 -0.956 -0.832 -0.419 RESID 17 (R): -0.528 -0.208 -2.265 -0.016 -0.825 -0.267 RESID 18 (R): -0.599 -0.107 -3.191 -0.652 -0.499 -0.004 RESID 19 (P): ----- -0.398 -5.422 -0.949 -4.416 ----- RESID 20 (S): 4.389 0.780 -3.108 -2.050 1.265 0.455 RESID 21 (S): -2.274 -0.121 0.399 -0.120 0.496 0.604 RESID 22 (L): 2.204 0.044 -2.816 0.850 2.315 0.033 RESID 23 (A): 0.224 -0.659 0.432 0.835 -1.317 0.059 RESID 24 (P): ----- -0.022 -1.173 0.570 -0.577 ----- RESID 25 (R): -3.247 -0.377 -2.872 1.193 -0.699 -0.017 RESID 26 (N): 1.719 -0.073 -3.033 -0.714 -1.931 -0.625 RESID 27 (K): 2.077 -0.651 -2.056 1.397 -0.352 -1.048 RESID 28 (G): 5.314 ----- -1.860 -0.689 ----- 0.533 RESID 29 (E): 1.506 -0.333 -1.631 1.081 -0.810 0.517 RESID 30 (K): 4.044 -0.478 -2.199 1.852 -3.312 0.160 RESID 31 (I): 2.619 -0.185 -2.739 -2.568 -3.954 -0.106 RESID 32 (T): -3.209 -0.061 -2.052 -1.023 0.413 0.106 RESID 33 (R): 0.734 0.016 -4.747 -0.582 -1.409 -0.700 RESID 34 (S): 4.079 -0.575 -3.386 -0.049 0.643 0.936 RESID 35 (R): 1.730 -0.615 -3.355 0.830 0.469 0.222 RESID 36 (A): 0.658 -0.222 -2.351 0.259 -0.241 -0.339 RESID 37 (D): -0.691 -0.144 -1.521 -0.479 -0.451 -0.124 RESID 38 (A): 1.706 0.006 -3.617 -0.212 -0.616 0.881 RESID 39 (I): 1.236 -0.041 -2.952 -0.934 -0.307 -0.058 RESID 40 (N): -0.354 -0.123 -2.049 -0.049 -1.022 0.601 RESID 41 (L): 1.890 0.463 -2.533 -0.179 0.457 0.357 RESID 42 (A): 1.151 0.076 -3.201 0.138 -0.477 0.403 RESID 43 (Q): -3.022 -0.048 -2.327 0.182 -0.892 0.693 RESID 44 (A): 2.190 0.077 -1.177 0.085 -1.266 0.243 RESID 45 (I): 2.355 -0.415 -2.215 0.132 -0.487 -0.153 RESID 46 (L): 0.259 -0.126 0.128 -0.319 0.516 -0.206 RESID 47 (A): 1.648 -0.258 -2.887 0.704 -0.416 0.928 RESID 48 (Q): -1.530 -0.213 -3.173 -0.239 -0.665 -0.569 RESID 49 (H): 0.661 0.170 -1.682 1.384 1.484 -0.281 RESID 50 (K): -3.878 -0.042 -2.531 0.772 0.314 -0.161 RESID 51 (E): -1.659 0.267 -2.036 0.269 0.613 0.268 RESID 52 (R): 2.308 0.092 -0.624 0.651 -0.490 0.070 RESID 53 (K): 1.240 -0.280 -0.910 0.356 -0.409 0.417 RESID 54 (T): -4.759 -0.252 -1.812 -1.446 -1.609 -0.294 RESID 55 (W): -1.327 0.136 -1.292 -1.623 -0.012 0.997 RESID 56 (S): 5.811 -0.042 -3.197 -0.480 0.121 0.777 RESID 57 (L): 1.044 -1.026 -2.898 0.481 -1.139 0.320 RESID 58 (D): -2.492 -0.402 -0.898 0.527 -0.621 -0.251 RESID 59 (E): -1.266 -0.389 -1.294 0.017 0.148 -0.345 RESID 60 (F): 1.558 0.086 -3.305 0.586 -0.173 0.315 RESID 61 (V): 3.494 -0.143 -2.783 0.498 -0.090 1.393 RESID 62 (Q): 0.066 -0.398 -5.132 1.263 -0.753 -0.401 RESID 63 (V): -4.760 0.489 -1.326 0.319 -1.040 -0.586 RESID 64 (V): 2.843 -0.330 -1.070 1.197 0.363 -0.204 RESID 65 (R): -0.541 -0.339 -1.293 1.999 0.136 1.109 RESID 66 (D): -0.117 -0.062 -0.765 0.005 1.255 -0.552 RESID 67 (F): -5.697 0.124 -1.805 1.783 2.482 0.951 RESID 68 (S): -6.308 -0.049 -0.108 -0.387 1.887 0.623 RESID 69 (E): -1.424 0.015 -2.800 0.395 -0.212 1.027 RESID 70 (C): 3.578 -0.468 -3.347 1.562 -1.232 -0.938 RESID 71 (G): 9.293 ----- -1.427 0.138 ----- -0.035 RESID 72 (S): 8.259 -0.140 0.064 2.941 0.083 2.432 RESID 73 (A): 3.456 -0.004 -2.248 0.002 0.051 0.129 RESID 74 (K): 2.538 0.115 -3.414 0.034 -0.034 0.321 RESID 75 (R): 2.763 0.167 -2.323 -0.908 -1.106 -0.415 RESID 76 (D): -2.610 0.026 -6.333 1.197 0.833 -1.043 RESID 77 (G): -4.212 ----- -3.056 10.721 ----- 0.192 RESID 78 (D): -1.151 -1.902 -2.325 0.135 0.119 -0.860 RESID 79 (L): 2.839 -0.321 -2.132 -0.519 -0.290 0.606 RESID 80 (G): -0.808 ----- -4.343 0.658 ----- 0.410 RESID 81 (M): 0.525 0.370 -1.684 -2.992 -2.031 -0.113 RESID 82 (V): 4.033 -0.124 -1.819 1.215 -1.188 0.525 RESID 83 (E): -1.530 0.223 -0.297 -0.477 -0.292 0.009 RESID 84 (S): 1.458 0.233 -2.464 -0.486 -0.672 0.090 RESID 85 (G): 0.844 ----- -2.016 0.001 ----- 1.683 RESID 86 (T): 3.125 -0.175 -3.231 2.351 -0.205 0.782 RESID 87 (Y): 1.118 0.121 -3.786 -1.256 -0.056 0.500 RESID 88 (T): -3.335 -0.029 -2.311 0.259 0.727 -0.717 RESID 89 (E): 2.817 0.064 -1.804 1.214 -0.418 0.408 RESID 90 (G): -5.401 ----- -1.535 0.896 ----- -0.361 RESID 91 (F): -1.259 -0.698 -1.701 0.251 -0.357 0.026 RESID 92 (D): 1.702 -0.186 -2.256 0.678 -0.633 0.234 RESID 93 (T): 0.978 -0.373 -1.945 1.192 -0.276 0.248 RESID 94 (V): -1.764 -0.320 -0.914 -0.093 0.089 -0.499 RESID 95 (A): 0.678 -0.625 -0.872 0.416 -0.146 0.810 RESID 96 (F): -2.353 -0.475 -5.528 3.095 -2.914 0.661 RESID 97 (S): -3.887 0.118 -3.290 -1.375 1.016 -0.488 RESID 98 (L): 0.454 -0.027 -0.389 -0.316 0.791 -1.110 RESID 99 (K): 6.083 -0.129 -2.736 -0.091 -0.725 0.783 RESID 100 (S): -0.006 -0.912 -2.761 1.064 -0.578 0.161 RESID 101 (G): 2.557 ----- -3.900 -0.225 ----- -0.098 RESID 102 (E): 1.413 -0.313 -3.015 0.921 -1.808 -0.000 RESID 103 (V): -2.162 0.571 -2.455 -2.257 -0.039 -0.730 RESID 104 (S): -0.044 -0.433 -3.944 0.717 2.646 0.415 RESID 105 (A): -5.398 0.068 -3.798 -0.112 -1.442 -1.057 RESID 106 (P): ----- 0.359 -1.112 0.633 -0.522 ----- RESID 107 (V): 0.241 0.337 -4.066 -2.261 1.827 1.025 RESID 108 (E): 1.319 0.158 -1.654 0.915 -0.404 0.334 RESID 109 (T): -5.691 0.102 -0.473 0.795 2.305 0.662 RESID 110 (E): -2.107 0.255 -3.224 -0.746 -1.049 0.712 RESID 111 (L): 1.109 -0.107 -3.319 -0.833 -1.493 0.946 RESID 112 (G): 1.965 ----- -5.338 -1.214 ----- -0.204 RESID 113 (V): 0.051 -0.269 -4.046 -0.838 0.304 1.086 RESID 114 (H): -1.689 -0.058 0.515 -0.176 -2.387 0.657 RESID 115 (L): -4.978 -0.294 -2.310 -0.239 -0.862 0.197 RESID 116 (I): -0.165 -0.479 -4.646 1.337 0.659 0.579 RESID 117 (Y): 5.078 0.096 -0.631 -1.577 -0.425 1.002 RESID 118 (R): 3.684 0.352 -2.735 -0.112 -1.034 -0.824 RESID 119 (V): 0.652 -0.680 -3.746 2.587 -2.162 -0.558 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 115 Average Difference: -0.213 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 118 Average Difference: 0.090 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 2.752 ppm Count: 118 Average Difference: 2.410 +/- 1.335 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 118 Average Difference: -0.213 +/- 1.459 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 110 Average Difference: 0.197 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 115 Average Difference: -0.167 +/- 0.685 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 113.879 1.106 RESID 2 (T): HA 4.233 4.233 4.664 -0.431 RESID 2 (T): C 170.697 170.697 173.600 -2.903 RESID 2 (T): CA 61.775 61.775 61.880 -0.105 RESID 2 (T): CB 69.429 69.429 71.697 -2.268 RESID 2 (T): H 8.140 8.140 8.274 -0.134 RESID 3 (E): N 121.736 121.736 122.517 -0.781 RESID 3 (E): HA 5.206 5.206 5.406 -0.200 RESID 3 (E): C 173.028 173.028 175.729 -2.701 RESID 3 (E): CA 54.900 54.900 55.394 -0.494 RESID 3 (E): CB 31.659 31.659 31.251 0.408 RESID 3 (E): H 8.108 8.108 8.651 -0.543 RESID 4 (R): N 120.713 120.713 123.285 -2.572 RESID 4 (R): HA 4.360 4.360 4.560 -0.200 RESID 4 (R): C 170.103 170.103 173.469 -3.366 RESID 4 (R): CA 53.816 53.816 53.462 0.354 RESID 4 (R): CB 35.162 35.162 34.355 0.806 RESID 4 (R): H 8.309 8.309 8.637 -0.328 RESID 5 (H): N 121.423 121.423 116.822 4.601 RESID 5 (H): HA 5.197 5.197 4.719 0.478 RESID 5 (H): C 170.917 170.917 173.135 -2.218 RESID 5 (H): CA 52.151 52.151 54.215 -2.064 RESID 5 (H): CB 29.920 29.920 30.396 -0.476 RESID 5 (H): H 8.591 8.591 7.830 0.761 RESID 6 (F): N 122.961 122.961 119.237 3.724 RESID 6 (F): HA 6.042 6.042 4.449 1.593 RESID 6 (F): C 171.599 171.599 173.030 -1.431 RESID 6 (F): CA 55.284 55.284 54.633 0.651 RESID 6 (F): CB 43.276 43.276 39.843 3.433 RESID 6 (F): H 7.523 7.523 7.381 0.142 RESID 7 (Y): N 119.822 119.822 117.123 2.699 RESID 7 (Y): HA 5.692 5.692 5.179 0.513 RESID 7 (Y): C 173.785 173.785 174.655 -0.870 RESID 7 (Y): CA 55.865 55.865 56.572 -0.707 RESID 7 (Y): CB 44.067 44.067 41.180 2.887 RESID 7 (Y): H 9.313 9.313 8.116 1.197 RESID 8 (H): N 114.648 114.648 116.330 -1.682 RESID 8 (H): HA 6.178 6.178 5.881 0.297 RESID 8 (H): C 170.959 170.959 173.978 -3.019 RESID 8 (H): CA 54.875 54.875 53.598 1.277 RESID 8 (H): CB 36.453 36.453 34.128 2.325 RESID 8 (H): H 9.369 9.369 8.655 0.714 RESID 9 (V): N 120.650 120.650 118.580 2.070 RESID 9 (V): HA 3.561 3.561 3.983 -0.422 RESID 9 (V): C 170.078 170.078 173.964 -3.886 RESID 9 (V): CA 61.367 61.367 60.951 0.416 RESID 9 (V): CB 34.926 34.926 33.786 1.140 RESID 9 (V): H 8.936 8.936 8.180 0.756 RESID 10 (L): N 125.870 125.870 129.287 -3.417 RESID 10 (L): HA 4.614 4.614 4.831 -0.217 RESID 10 (L): C 171.186 171.186 175.094 -3.908 RESID 10 (L): CA 52.217 52.217 53.547 -1.330 RESID 10 (L): CB 46.523 46.523 43.893 2.630 RESID 10 (L): H 7.452 7.452 8.478 -1.026 RESID 11 (V): N 128.355 128.355 125.621 2.734 RESID 11 (V): HA 4.086 4.086 4.538 -0.452 RESID 11 (V): C 173.155 173.155 174.382 -1.227 RESID 11 (V): CA 61.124 61.124 60.838 0.286 RESID 11 (V): CB 32.522 32.522 32.770 -0.249 RESID 11 (V): H 9.422 9.422 8.330 1.092 RESID 12 (K): N 123.610 123.610 128.863 -5.253 RESID 12 (K): HA 4.215 4.215 4.480 -0.265 RESID 12 (K): C 170.645 170.645 175.979 -5.334 RESID 12 (K): CA 56.259 56.259 57.209 -0.950 RESID 12 (K): CB 34.702 34.702 33.446 1.256 RESID 12 (K): H 9.071 9.071 8.546 0.525 RESID 13 (H): N 110.414 110.414 114.183 -3.769 RESID 13 (H): HA 4.396 4.396 4.691 -0.295 RESID 13 (H): C 172.651 172.651 174.547 -1.896 RESID 13 (H): CA 54.368 54.368 55.400 -1.032 RESID 13 (H): CB 33.731 33.731 32.185 1.546 RESID 13 (H): H 6.186 6.186 7.915 -1.729 RESID 14 (K): N 115.373 115.373 121.325 -5.952 RESID 14 (K): HA 4.074 4.074 4.119 -0.045 RESID 14 (K): C 172.860 172.860 176.556 -3.696 RESID 14 (K): CA 58.131 58.131 56.751 1.380 RESID 14 (K): CB 32.074 32.074 31.724 0.350 RESID 14 (K): H 9.074 9.074 8.198 0.876 RESID 15 (D): N 119.786 119.786 118.180 1.606 RESID 15 (D): HA 5.117 5.117 4.547 0.570 RESID 15 (D): C 173.969 173.969 176.729 -2.760 RESID 15 (D): CA 54.644 54.644 53.868 0.776 RESID 15 (D): CB 41.772 41.772 41.399 0.373 RESID 15 (D): H 8.951 8.951 7.127 1.824 RESID 16 (V): N 113.297 113.297 117.774 -4.477 RESID 16 (V): HA 4.353 4.353 4.064 0.289 RESID 16 (V): C 172.635 172.635 176.349 -3.714 RESID 16 (V): CA 60.510 60.510 61.594 -1.085 RESID 16 (V): CB 31.450 31.450 32.257 -0.806 RESID 16 (V): H 6.826 6.826 7.307 -0.481 RESID 17 (R): N 119.898 119.898 120.116 -0.218 RESID 17 (R): HA 3.990 3.990 4.162 -0.172 RESID 17 (R): C 174.690 174.690 177.266 -2.576 RESID 17 (R): CA 58.501 58.501 58.267 0.233 RESID 17 (R): CB 29.664 29.664 30.445 -0.780 RESID 17 (R): H 8.305 8.305 8.415 -0.110 RESID 18 (R): N 116.580 116.580 117.475 -0.895 RESID 18 (R): HA 4.643 4.643 4.758 -0.115 RESID 18 (R): C 171.330 171.330 174.286 -2.956 RESID 18 (R): CA 53.059 53.059 53.683 -0.624 RESID 18 (R): CB 29.538 29.538 30.328 -0.790 RESID 18 (R): H 8.304 8.304 8.248 0.056 RESID 19 (P): HA 4.177 4.177 4.357 -0.180 RESID 19 (P): C 171.575 171.575 176.894 -5.319 RESID 19 (P): CA 62.693 62.693 63.625 -0.932 RESID 19 (P): CB 27.756 27.756 32.236 -4.480 RESID 20 (S): N 119.112 119.112 114.444 4.668 RESID 20 (S): HA 5.172 5.172 4.538 0.634 RESID 20 (S): C 171.036 171.036 174.257 -3.221 RESID 20 (S): CA 56.630 56.630 57.783 -1.153 RESID 20 (S): CB 65.310 65.310 64.194 1.116 RESID 20 (S): H 8.587 8.587 8.126 0.461 RESID 21 (S): N 116.758 116.758 119.786 -3.028 RESID 21 (S): HA 4.448 4.448 4.795 -0.347 RESID 21 (S): C 173.204 173.204 173.057 0.147 RESID 21 (S): CA 57.984 57.984 57.778 0.206 RESID 21 (S): CB 63.579 63.579 63.453 0.126 RESID 21 (S): H 9.000 9.000 8.327 0.673 RESID 22 (L): N 129.332 129.332 127.768 1.564 RESID 22 (L): HA 4.560 4.560 4.521 0.039 RESID 22 (L): C 172.591 172.591 175.466 -2.875 RESID 22 (L): CA 53.332 53.332 52.568 0.764 RESID 22 (L): CB 41.996 41.996 39.581 2.415 RESID 22 (L): H 8.292 8.292 8.280 0.012 RESID 23 (A): N 125.266 125.266 124.457 0.809 RESID 23 (A): HA 4.174 4.174 4.699 -0.525 RESID 23 (A): C 176.009 176.009 175.666 0.343 RESID 23 (A): CA 50.357 50.357 49.705 0.652 RESID 23 (A): CB 18.298 18.298 19.214 -0.916 RESID 23 (A): H 7.521 7.521 7.361 0.160 RESID 24 (P): HA 4.406 4.406 4.335 0.071 RESID 24 (P): C 175.951 175.951 177.937 -1.986 RESID 24 (P): CA 64.918 64.918 64.644 0.273 RESID 24 (P): CB 31.480 31.480 31.749 -0.269 RESID 25 (R): N 113.570 113.570 117.771 -4.201 RESID 25 (R): HA 3.997 3.997 4.350 -0.353 RESID 25 (R): C 173.076 173.076 175.712 -2.636 RESID 25 (R): CA 57.993 57.993 56.678 1.315 RESID 25 (R): CB 29.623 29.623 30.340 -0.717 RESID 25 (R): H 7.997 7.997 8.384 -0.387 RESID 26 (N): N 118.698 118.698 116.186 2.512 RESID 26 (N): HA 4.684 4.684 4.711 -0.027 RESID 26 (N): C 171.211 171.211 174.079 -2.868 RESID 26 (N): CA 51.481 51.481 51.800 -0.319 RESID 26 (N): CB 36.343 36.343 37.947 -1.604 RESID 26 (N): H 7.314 7.314 8.024 -0.710 RESID 27 (K): N 122.069 122.069 121.021 1.048 RESID 27 (K): HA 3.545 3.545 4.177 -0.632 RESID 27 (K): C 175.308 175.308 178.102 -2.794 RESID 27 (K): CA 58.932 58.932 57.879 1.053 RESID 27 (K): CB 32.223 32.223 32.529 -0.306 RESID 27 (K): H 6.739 6.739 7.685 -0.946 RESID 28 (G): N 115.186 115.186 112.018 3.168 RESID 28 (G): C 172.044 172.044 174.036 -1.992 RESID 28 (G): CA 44.167 44.167 44.914 -0.747 RESID 28 (G): H 9.170 9.170 8.718 0.452 RESID 29 (E): N 123.612 123.612 121.999 1.613 RESID 29 (E): HA 3.988 3.988 4.343 -0.355 RESID 29 (E): C 173.511 173.511 175.196 -1.685 RESID 29 (E): CA 57.456 57.456 56.363 1.093 RESID 29 (E): CB 29.848 29.848 30.735 -0.887 RESID 29 (E): H 8.247 8.247 7.742 0.505 RESID 30 (K): N 127.143 127.143 122.776 4.367 RESID 30 (K): HA 4.136 4.136 4.701 -0.565 RESID 30 (K): C 173.356 173.356 175.323 -1.967 RESID 30 (K): CA 57.006 57.006 55.301 1.704 RESID 30 (K): CB 32.352 32.352 36.022 -3.670 RESID 30 (K): H 8.580 8.580 8.407 0.173 RESID 31 (I): N 125.431 125.431 122.178 3.253 RESID 31 (I): HA 4.126 4.126 4.361 -0.235 RESID 31 (I): C 172.968 172.968 175.727 -2.759 RESID 31 (I): CA 58.365 58.365 60.838 -2.473 RESID 31 (I): CB 35.846 35.846 40.240 -4.394 RESID 31 (I): H 8.136 8.136 8.231 -0.095 RESID 32 (T): N 116.000 116.000 116.337 -0.337 RESID 32 (T): HA 4.391 4.391 4.478 -0.087 RESID 32 (T): C 172.242 172.242 174.841 -2.599 RESID 32 (T): CA 60.626 60.626 61.423 -0.797 RESID 32 (T): CB 69.692 69.692 69.345 0.347 RESID 32 (T): H 8.501 8.501 8.207 0.294 RESID 33 (R): N 122.696 122.696 121.648 1.048 RESID 33 (R): HA 4.516 4.516 4.436 0.080 RESID 33 (R): C 171.016 171.016 175.951 -4.935 RESID 33 (R): CA 55.200 55.200 55.861 -0.661 RESID 33 (R): CB 29.990 29.990 31.258 -1.268 RESID 33 (R): H 7.156 7.156 7.865 -0.709 RESID 34 (S): N 117.773 117.773 113.866 3.907 RESID 34 (S): HA 4.536 4.536 5.015 -0.479 RESID 34 (S): C 172.654 172.654 176.159 -3.505 RESID 34 (S): CA 57.072 57.072 56.788 0.284 RESID 34 (S): CB 65.763 65.763 65.238 0.525 RESID 34 (S): H 9.144 9.144 8.509 0.635 RESID 35 (R): N 122.568 122.568 120.525 2.043 RESID 35 (R): HA 3.362 3.362 4.059 -0.697 RESID 35 (R): C 174.904 174.904 177.683 -2.779 RESID 35 (R): CA 60.234 60.234 59.174 1.060 RESID 35 (R): CB 29.363 29.363 29.237 0.126 RESID 35 (R): H 8.904 8.904 8.977 -0.073 RESID 36 (A): N 120.049 120.049 120.278 -0.229 RESID 36 (A): HA 3.861 3.861 4.092 -0.231 RESID 36 (A): C 177.495 177.495 179.667 -2.172 RESID 36 (A): CA 54.849 54.849 54.584 0.265 RESID 36 (A): CB 17.598 17.598 17.730 -0.132 RESID 36 (A): H 8.120 8.120 8.493 -0.373 RESID 37 (D): N 118.222 118.222 118.857 -0.635 RESID 37 (D): HA 4.313 4.313 4.483 -0.170 RESID 37 (D): C 176.547 176.547 177.997 -1.450 RESID 37 (D): CA 56.653 56.653 56.810 -0.157 RESID 37 (D): CB 40.656 40.656 41.329 -0.673 RESID 37 (D): H 7.877 7.877 7.924 -0.047 RESID 38 (A): N 124.726 124.726 123.261 1.465 RESID 38 (A): HA 3.928 3.928 4.003 -0.075 RESID 38 (A): C 175.791 175.791 179.592 -3.801 RESID 38 (A): CA 55.163 55.163 55.181 -0.018 RESID 38 (A): CB 18.040 18.040 18.422 -0.383 RESID 38 (A): H 8.269 8.269 7.389 0.880 RESID 39 (I): N 119.010 119.010 117.468 1.542 RESID 39 (I): HA 3.476 3.476 3.527 -0.051 RESID 39 (I): C 175.129 175.129 178.047 -2.918 RESID 39 (I): CA 65.121 65.121 66.019 -0.898 RESID 39 (I): CB 37.411 37.411 37.744 -0.333 RESID 39 (I): H 7.974 7.974 8.099 -0.125 RESID 40 (N): N 117.393 117.393 117.639 -0.246 RESID 40 (N): HA 4.332 4.332 4.490 -0.158 RESID 40 (N): C 175.608 175.608 177.642 -2.034 RESID 40 (N): CA 55.865 55.865 55.742 0.123 RESID 40 (N): CB 37.589 37.589 38.584 -0.994 RESID 40 (N): H 8.122 8.122 7.540 0.582 RESID 41 (L): N 123.846 123.846 122.507 1.339 RESID 41 (L): HA 4.127 4.127 3.676 0.451 RESID 41 (L): C 175.147 175.147 177.486 -2.339 RESID 41 (L): CA 57.816 57.816 57.972 -0.156 RESID 41 (L): CB 41.589 41.589 41.269 0.320 RESID 41 (L): H 8.220 8.220 7.835 0.385 RESID 42 (A): N 120.677 120.677 119.554 1.123 RESID 42 (A): HA 3.763 3.763 3.705 0.058 RESID 42 (A): C 176.512 176.512 179.735 -3.223 RESID 42 (A): CA 55.411 55.411 55.278 0.133 RESID 42 (A): CB 17.619 17.619 18.133 -0.514 RESID 42 (A): H 7.959 7.959 7.535 0.424 RESID 43 (Q): N 114.196 114.196 117.058 -2.862 RESID 43 (Q): HA 3.963 3.963 4.024 -0.061 RESID 43 (Q): C 176.189 176.189 178.473 -2.284 RESID 43 (Q): CA 58.629 58.629 58.419 0.210 RESID 43 (Q): CB 27.777 27.777 28.654 -0.877 RESID 43 (Q): H 8.275 8.275 7.616 0.659 RESID 44 (A): N 124.632 124.632 122.481 2.151 RESID 44 (A): HA 4.092 4.092 4.020 0.072 RESID 44 (A): C 178.108 178.108 179.251 -1.143 RESID 44 (A): CA 54.752 54.752 54.672 0.080 RESID 44 (A): CB 17.241 17.241 18.478 -1.237 RESID 44 (A): H 8.134 8.134 7.817 0.317 RESID 45 (I): N 120.659 120.659 118.309 2.350 RESID 45 (I): HA 3.323 3.323 3.721 -0.398 RESID 45 (I): C 176.240 176.240 178.442 -2.202 RESID 45 (I): CA 65.254 65.254 65.142 0.112 RESID 45 (I): CB 37.531 37.531 38.007 -0.476 RESID 45 (I): H 7.970 7.970 8.069 -0.099 RESID 46 (L): N 117.950 117.950 117.574 0.376 RESID 46 (L): HA 4.223 4.223 4.356 -0.133 RESID 46 (L): C 177.868 177.868 177.704 0.164 RESID 46 (L): CA 57.585 57.585 57.868 -0.283 RESID 46 (L): CB 41.627 41.627 41.098 0.529 RESID 46 (L): H 7.360 7.360 7.561 -0.201 RESID 47 (A): N 120.942 120.942 119.287 1.655 RESID 47 (A): HA 4.072 4.072 4.314 -0.242 RESID 47 (A): C 176.501 176.501 179.340 -2.839 RESID 47 (A): CA 53.869 53.869 53.090 0.779 RESID 47 (A): CB 17.600 17.600 18.050 -0.451 RESID 47 (A): H 8.135 8.135 7.221 0.914 RESID 48 (Q): N 116.773 116.773 118.291 -1.518 RESID 48 (Q): HA 3.947 3.947 4.160 -0.213 RESID 48 (Q): C 173.703 173.703 176.873 -3.170 RESID 48 (Q): CA 57.455 57.455 57.677 -0.222 RESID 48 (Q): CB 27.999 27.999 28.661 -0.662 RESID 48 (Q): H 7.615 7.615 8.145 -0.530 RESID 49 (H): N 116.736 116.736 115.914 0.822 RESID 49 (H): HA 4.686 4.686 4.511 0.175 RESID 49 (H): C 172.191 172.191 174.069 -1.878 RESID 49 (H): CA 53.597 53.597 52.247 1.350 RESID 49 (H): CB 28.298 28.298 27.184 1.114 RESID 49 (H): H 7.373 7.373 7.587 -0.214 RESID 50 (K): N 119.417 119.417 122.613 -3.196 RESID 50 (K): HA 4.048 4.048 4.089 -0.041 RESID 50 (K): C 174.041 174.041 176.836 -2.795 RESID 50 (K): CA 58.207 58.207 56.888 1.319 RESID 50 (K): CB 31.869 31.869 31.146 0.723 RESID 50 (K): H 7.494 7.494 7.652 -0.158 RESID 51 (E): N 117.754 117.754 119.045 -1.291 RESID 51 (E): HA 4.097 4.097 3.910 0.187 RESID 51 (E): C 173.337 173.337 175.406 -2.069 RESID 51 (E): CA 57.273 57.273 57.299 -0.026 RESID 51 (E): CB 28.391 28.391 27.718 0.673 RESID 51 (E): H 8.916 8.916 8.482 0.434 RESID 52 (R): N 118.808 118.808 116.465 2.343 RESID 52 (R): HA 4.511 4.511 4.444 0.067 RESID 52 (R): C 172.824 172.824 173.549 -0.725 RESID 52 (R): CA 55.657 55.657 54.925 0.732 RESID 52 (R): CB 31.484 31.484 31.485 -0.001 RESID 52 (R): H 7.708 7.708 7.518 0.190 RESID 53 (K): N 121.953 121.953 121.617 0.336 RESID 53 (K): HA 4.502 4.502 4.739 -0.237 RESID 53 (K): C 173.892 173.892 174.560 -0.668 RESID 53 (K): CA 56.580 56.580 57.083 -0.503 RESID 53 (K): CB 32.659 32.659 32.837 -0.178 RESID 53 (K): H 8.698 8.698 8.338 0.360 RESID 54 (T): N 109.590 109.590 114.382 -4.792 RESID 54 (T): HA 4.925 4.925 5.189 -0.264 RESID 54 (T): C 171.619 171.619 173.230 -1.611 RESID 54 (T): CA 59.929 59.929 62.001 -2.071 RESID 54 (T): CB 70.010 70.010 71.482 -1.472 RESID 54 (T): H 7.485 7.485 7.735 -0.250 RESID 55 (W): N 125.280 125.280 127.299 -2.019 RESID 55 (W): HA 4.994 4.994 5.147 -0.153 RESID 55 (W): C 174.476 174.476 176.116 -1.640 RESID 55 (W): CA 55.069 55.069 56.336 -1.267 RESID 55 (W): CB 31.112 31.112 31.505 -0.393 RESID 55 (W): H 9.334 9.334 8.175 1.159 RESID 56 (S): N 122.007 122.007 116.962 5.045 RESID 56 (S): HA 4.681 4.681 4.864 -0.183 RESID 56 (S): C 172.033 172.033 175.669 -3.636 RESID 56 (S): CA 56.530 56.530 57.569 -1.039 RESID 56 (S): CB 65.129 65.129 64.960 0.169 RESID 56 (S): H 9.350 9.350 8.706 0.644 RESID 57 (L): N 123.899 123.899 123.540 0.359 RESID 57 (L): HA 3.895 3.895 5.004 -1.109 RESID 57 (L): C 175.734 175.734 178.800 -3.066 RESID 57 (L): CA 58.307 58.307 57.771 0.536 RESID 57 (L): CB 40.951 40.951 41.787 -0.836 RESID 57 (L): H 8.828 8.828 8.820 0.008 RESID 58 (D): N 115.249 115.249 117.564 -2.315 RESID 58 (D): HA 4.183 4.183 4.638 -0.455 RESID 58 (D): C 176.605 176.605 177.439 -0.834 RESID 58 (D): CA 57.043 57.043 56.370 0.673 RESID 58 (D): CB 40.308 40.308 40.807 -0.499 RESID 58 (D): H 8.229 8.229 8.551 -0.322 RESID 59 (E): N 118.743 118.743 119.925 -1.182 RESID 59 (E): HA 3.912 3.912 4.300 -0.388 RESID 59 (E): C 176.819 176.819 178.218 -1.399 RESID 59 (E): CA 58.459 58.459 58.713 -0.254 RESID 59 (E): CB 30.086 30.086 30.241 -0.155 RESID 59 (E): H 7.589 7.589 7.894 -0.305 RESID 60 (F): N 121.809 121.809 119.925 1.884 RESID 60 (F): HA 4.147 4.147 4.028 0.119 RESID 60 (F): C 174.448 174.448 177.777 -3.329 RESID 60 (F): CA 62.439 62.439 61.756 0.683 RESID 60 (F): CB 38.980 38.980 39.132 -0.152 RESID 60 (F): H 8.055 8.055 7.780 0.275 RESID 61 (V): N 118.759 118.759 115.390 3.369 RESID 61 (V): HA 3.465 3.465 3.591 -0.126 RESID 61 (V): C 175.119 175.119 177.872 -2.753 RESID 61 (V): CA 66.454 66.454 65.973 0.481 RESID 61 (V): CB 31.345 31.345 31.456 -0.111 RESID 61 (V): H 9.098 9.098 7.705 1.393 RESID 62 (Q): N 117.732 117.732 117.193 0.539 RESID 62 (Q): HA 3.762 3.762 4.149 -0.387 RESID 62 (Q): C 172.363 172.363 177.789 -5.426 RESID 62 (Q): CA 59.025 59.025 58.084 0.941 RESID 62 (Q): CB 27.967 27.967 28.505 -0.538 RESID 62 (Q): H 7.462 7.462 7.968 -0.506 RESID 63 (V): N 113.433 113.433 117.615 -4.182 RESID 63 (V): HA 4.147 4.147 3.723 0.424 RESID 63 (V): C 176.157 176.157 177.450 -1.293 RESID 63 (V): CA 64.982 64.982 63.675 1.307 RESID 63 (V): CB 30.895 30.895 31.258 -0.363 RESID 63 (V): H 6.895 6.895 7.587 -0.692 RESID 64 (V): N 122.958 122.958 120.604 2.354 RESID 64 (V): HA 3.307 3.307 3.643 -0.336 RESID 64 (V): C 176.891 176.891 178.177 -1.286 RESID 64 (V): CA 66.872 66.872 65.855 1.017 RESID 64 (V): CB 31.240 31.240 31.009 0.231 RESID 64 (V): H 7.908 7.908 8.094 -0.186 RESID 65 (R): N 118.898 118.898 117.789 1.109 RESID 65 (R): HA 3.754 3.754 4.094 -0.340 RESID 65 (R): C 175.082 175.082 176.255 -1.173 RESID 65 (R): CA 59.710 59.710 58.046 1.664 RESID 65 (R): CB 29.819 29.819 29.697 0.122 RESID 65 (R): H 8.459 8.459 7.320 1.139 RESID 66 (D): N 115.125 115.125 117.598 -2.473 RESID 66 (D): HA 4.326 4.326 4.328 -0.002 RESID 66 (D): C 174.721 174.721 175.252 -0.531 RESID 66 (D): CA 55.771 55.771 54.448 1.323 RESID 66 (D): CB 41.983 41.983 40.770 1.212 RESID 66 (D): H 7.446 7.446 8.025 -0.579 RESID 67 (F): N 111.221 111.221 115.988 -4.767 RESID 67 (F): HA 4.691 4.691 4.556 0.135 RESID 67 (F): C 174.114 174.114 175.680 -1.566 RESID 67 (F): CA 58.940 58.940 57.583 1.357 RESID 67 (F): CB 42.781 42.781 40.688 2.093 RESID 67 (F): H 8.044 8.044 7.054 0.990 RESID 68 (S): N 110.726 110.726 118.091 -7.365 RESID 68 (S): HA 4.313 4.313 4.313 -0.000 RESID 68 (S): C 174.559 174.559 174.360 0.199 RESID 68 (S): CA 58.905 58.905 59.503 -0.598 RESID 68 (S): CB 65.317 65.317 63.465 1.852 RESID 68 (S): H 8.462 8.462 7.873 0.589 RESID 69 (E): N 126.213 126.213 128.791 -2.578 RESID 69 (E): HA 4.650 4.650 4.661 -0.011 RESID 69 (E): C 172.201 172.201 174.415 -2.214 RESID 69 (E): CA 55.493 55.493 55.045 0.448 RESID 69 (E): CB 29.575 29.575 30.948 -1.373 RESID 69 (E): H 9.298 9.298 8.225 1.073 RESID 70 (C): N 124.210 124.210 119.951 4.259 RESID 70 (C): HA 4.310 4.310 4.785 -0.475 RESID 70 (C): C 173.632 173.632 176.516 -2.884 RESID 70 (C): CA 58.718 58.718 56.968 1.750 RESID 70 (C): CB 30.055 30.055 30.989 -0.934 RESID 70 (C): H 7.610 7.610 8.569 -0.959 RESID 71 (G): N 118.767 118.767 110.074 8.693 RESID 71 (G): C 174.447 174.447 175.567 -1.120 RESID 71 (G): CA 47.313 47.313 47.498 -0.185 RESID 71 (G): H 8.712 8.712 8.813 -0.101 RESID 72 (S): N 123.624 123.624 117.807 5.817 RESID 72 (S): HA 4.146 4.146 4.310 -0.164 RESID 72 (S): C 175.737 175.737 175.984 -0.247 RESID 72 (S): CA 61.353 61.353 59.533 1.820 RESID 72 (S): CB 62.668 62.668 62.587 0.081 RESID 72 (S): H 10.436 10.436 8.348 2.088 RESID 73 (A): N 128.994 128.994 125.538 3.456 RESID 73 (A): HA 3.991 3.991 3.962 0.029 RESID 73 (A): C 176.885 176.885 178.889 -2.004 RESID 73 (A): CA 55.115 55.115 55.161 -0.046 RESID 73 (A): CB 18.363 18.363 18.168 0.195 RESID 73 (A): H 8.480 8.480 8.578 -0.098 RESID 74 (K): N 119.815 119.815 117.542 2.273 RESID 74 (K): HA 4.146 4.146 4.109 0.037 RESID 74 (K): C 173.942 173.942 177.894 -3.952 RESID 74 (K): CA 58.981 58.981 58.066 0.915 RESID 74 (K): CB 32.424 32.424 32.561 -0.137 RESID 74 (K): H 8.043 8.043 7.472 0.571 RESID 75 (R): N 118.332 118.332 116.807 1.525 RESID 75 (R): HA 4.742 4.742 4.603 0.139 RESID 75 (R): C 173.269 173.269 175.324 -2.055 RESID 75 (R): CA 54.048 54.048 55.230 -1.182 RESID 75 (R): CB 28.796 28.796 30.176 -1.380 RESID 75 (R): H 7.536 7.536 7.879 -0.343 RESID 76 (D): N 115.890 115.890 117.965 -2.075 RESID 76 (D): HA 4.310 4.310 4.301 0.009 RESID 76 (D): C 169.530 169.530 175.863 -6.333 RESID 76 (D): CA 56.876 56.876 55.478 1.397 RESID 76 (D): CB 39.268 39.268 38.183 1.085 RESID 76 (D): H 7.601 7.601 8.562 -0.961 RESID 77 (G): N 100.656 100.656 105.504 -4.848 RESID 77 (G): C 170.735 170.735 173.142 -2.407 RESID 77 (G): CA 56.712 56.712 46.077 10.635 RESID 77 (G): H 8.218 8.218 8.087 0.131 RESID 78 (D): N 118.744 118.744 118.289 0.455 RESID 78 (D): HA 3.085 3.085 4.938 -1.853 RESID 78 (D): C 173.696 173.696 175.188 -1.492 RESID 78 (D): CA 54.461 54.461 52.798 1.663 RESID 78 (D): CB 41.330 41.330 42.603 -1.273 RESID 78 (D): H 6.679 6.679 7.619 -0.940 RESID 79 (L): N 127.557 127.557 123.544 4.013 RESID 79 (L): HA 4.333 4.333 4.893 -0.560 RESID 79 (L): C 175.311 175.311 177.362 -2.051 RESID 79 (L): CA 54.093 54.093 53.776 0.317 RESID 79 (L): CB 41.896 41.896 42.256 -0.360 RESID 79 (L): H 8.837 8.837 8.159 0.678 RESID 80 (G): N 109.745 109.745 110.596 -0.851 RESID 80 (G): C 169.506 169.506 174.047 -4.541 RESID 80 (G): CA 44.467 44.467 43.990 0.477 RESID 80 (G): H 8.744 8.744 8.376 0.368 RESID 81 (M): N 118.177 118.177 118.571 -0.394 RESID 81 (M): HA 4.560 4.560 4.337 0.223 RESID 81 (M): C 173.929 173.929 176.271 -2.342 RESID 81 (M): CA 53.095 53.095 56.455 -3.360 RESID 81 (M): CB 29.720 29.720 31.636 -1.916 RESID 81 (M): H 7.894 7.894 8.105 -0.211 RESID 82 (V): N 129.209 129.209 119.042 10.167 RESID 82 (V): HA 4.257 4.257 4.633 -0.376 RESID 82 (V): C 172.520 172.520 175.132 -2.612 RESID 82 (V): CA 61.786 61.786 60.452 1.334 RESID 82 (V): CB 33.979 33.979 33.791 0.188 RESID 82 (V): H 9.085 9.085 8.863 0.222 RESID 83 (E): N 125.940 125.940 124.559 1.381 RESID 83 (E): HA 4.949 4.949 4.732 0.217 RESID 83 (E): C 175.328 175.328 175.791 -0.463 RESID 83 (E): CA 54.236 54.236 54.517 -0.280 RESID 83 (E): CB 31.344 31.344 32.842 -1.498 RESID 83 (E): H 8.608 8.608 8.823 -0.215 RESID 84 (S): N 121.587 121.587 120.152 1.435 RESID 84 (S): HA 4.009 4.009 3.464 0.545 RESID 84 (S): C 172.341 172.341 175.292 -2.951 RESID 84 (S): CA 59.451 59.451 59.862 -0.411 RESID 84 (S): CB 62.340 62.340 62.635 -0.295 RESID 84 (S): H 8.737 8.737 8.147 0.590 RESID 85 (G): N 114.678 114.678 116.114 -1.436 RESID 85 (G): C 172.501 172.501 174.885 -2.384 RESID 85 (G): CA 45.190 45.190 45.224 -0.034 RESID 85 (G): H 10.247 10.247 8.875 1.372 RESID 86 (T): N 117.468 117.468 114.475 2.993 RESID 86 (T): HA 4.026 4.026 4.098 -0.072 RESID 86 (T): C 172.415 172.415 175.700 -3.285 RESID 86 (T): CA 64.666 64.666 63.594 1.072 RESID 86 (T): CB 69.421 69.421 69.690 -0.269 RESID 86 (T): H 8.398 8.398 7.992 0.406 RESID 87 (Y): N 123.120 123.120 121.943 1.177 RESID 87 (Y): HA 4.355 4.355 4.200 0.155 RESID 87 (Y): C 172.035 172.035 175.759 -3.724 RESID 87 (Y): CA 57.361 57.361 58.838 -1.477 RESID 87 (Y): CB 38.651 38.651 38.744 -0.093 RESID 87 (Y): H 8.869 8.869 8.072 0.797 RESID 88 (T): N 109.212 109.212 111.384 -2.172 RESID 88 (T): HA 4.304 4.304 4.394 -0.090 RESID 88 (T): C 172.134 172.134 174.768 -2.634 RESID 88 (T): CA 61.468 61.468 61.077 0.391 RESID 88 (T): CB 70.553 70.553 70.045 0.508 RESID 88 (T): H 7.339 7.339 7.990 -0.651 RESID 89 (E): N 122.460 122.460 122.998 -0.538 RESID 89 (E): HA 4.058 4.058 3.824 0.234 RESID 89 (E): C 175.844 175.844 177.692 -1.848 RESID 89 (E): CA 59.853 59.853 58.799 1.054 RESID 89 (E): CB 29.322 29.322 29.632 -0.310 RESID 89 (E): H 8.819 8.819 8.540 0.279 RESID 90 (G): N 107.861 107.861 113.107 -5.246 RESID 90 (G): C 172.835 172.835 174.472 -1.637 RESID 90 (G): CA 46.411 46.411 45.437 0.974 RESID 90 (G): H 8.734 8.734 9.072 -0.338 RESID 91 (F): N 120.792 120.792 121.916 -1.124 RESID 91 (F): HA 3.691 3.691 4.458 -0.767 RESID 91 (F): C 173.756 173.756 175.640 -1.884 RESID 91 (F): CA 60.625 60.625 60.600 0.025 RESID 91 (F): CB 39.869 39.869 40.321 -0.452 RESID 91 (F): H 7.392 7.392 7.741 -0.349 RESID 92 (D): N 119.990 119.990 118.126 1.864 RESID 92 (D): HA 4.473 4.473 4.751 -0.278 RESID 92 (D): C 176.108 176.108 178.736 -2.628 RESID 92 (D): CA 57.792 57.792 57.543 0.249 RESID 92 (D): CB 40.222 40.222 40.673 -0.451 RESID 92 (D): H 8.339 8.339 8.088 0.251 RESID 93 (T): N 114.592 114.592 112.624 1.968 RESID 93 (T): HA 3.807 3.807 4.201 -0.394 RESID 93 (T): C 173.478 173.478 175.115 -1.637 RESID 93 (T): CA 66.000 66.000 65.289 0.711 RESID 93 (T): CB 68.763 68.763 68.611 0.152 RESID 93 (T): H 8.609 8.609 8.313 0.296 RESID 94 (V): N 118.669 118.669 121.543 -2.874 RESID 94 (V): HA 3.688 3.688 4.040 -0.352 RESID 94 (V): C 176.137 176.137 177.213 -1.076 RESID 94 (V): CA 64.692 64.692 63.657 1.035 RESID 94 (V): CB 32.207 32.207 31.296 0.911 RESID 94 (V): H 6.772 6.772 7.331 -0.559 RESID 95 (A): N 123.356 123.356 122.945 0.411 RESID 95 (A): HA 3.128 3.128 3.693 -0.565 RESID 95 (A): C 177.254 177.254 178.182 -0.928 RESID 95 (A): CA 55.202 55.202 54.822 0.380 RESID 95 (A): CB 17.905 17.905 17.956 -0.051 RESID 95 (A): H 8.890 8.890 8.117 0.773 RESID 96 (F): N 111.667 111.667 113.482 -1.815 RESID 96 (F): HA 4.170 4.170 4.608 -0.438 RESID 96 (F): C 171.898 171.898 176.697 -4.799 RESID 96 (F): CA 61.633 61.633 58.739 2.894 RESID 96 (F): CB 36.448 36.448 39.244 -2.796 RESID 96 (F): H 8.431 8.431 7.709 0.722 RESID 97 (S): N 113.144 113.144 115.992 -2.848 RESID 97 (S): HA 4.635 4.635 4.524 0.111 RESID 97 (S): C 172.020 172.020 175.125 -3.105 RESID 97 (S): CA 58.521 58.521 59.338 -0.817 RESID 97 (S): CB 64.820 64.820 64.023 0.797 RESID 97 (S): H 7.348 7.348 7.734 -0.386 RESID 98 (L): N 121.390 121.390 120.697 0.693 RESID 98 (L): HA 4.131 4.131 4.138 -0.007 RESID 98 (L): C 175.754 175.754 176.326 -0.572 RESID 98 (L): CA 55.059 55.059 55.465 -0.406 RESID 98 (L): CB 42.757 42.757 41.994 0.763 RESID 98 (L): H 6.790 6.790 7.845 -1.055 RESID 99 (K): N 124.409 124.409 118.813 5.596 RESID 99 (K): HA 4.245 4.245 4.340 -0.095 RESID 99 (K): C 173.517 173.517 176.450 -2.933 RESID 99 (K): CA 55.439 55.439 55.416 0.023 RESID 99 (K): CB 32.792 32.792 33.658 -0.866 RESID 99 (K): H 9.086 9.086 8.322 0.764 RESID 100 (S): N 115.642 115.642 116.290 -0.648 RESID 100 (S): HA 3.294 3.294 4.170 -0.876 RESID 100 (S): C 172.722 172.722 175.427 -2.705 RESID 100 (S): CA 60.816 60.816 59.836 0.980 RESID 100 (S): CB 62.342 62.342 62.970 -0.628 RESID 100 (S): H 8.469 8.469 8.331 0.138 RESID 101 (G): N 114.871 114.871 112.490 2.381 RESID 101 (G): C 169.465 169.465 173.369 -3.904 RESID 101 (G): CA 45.415 45.415 45.652 -0.237 RESID 101 (G): H 8.486 8.486 8.627 -0.141 RESID 102 (E): N 119.387 119.387 117.923 1.464 RESID 102 (E): HA 4.742 4.742 4.995 -0.253 RESID 102 (E): C 171.675 171.675 174.538 -2.863 RESID 102 (E): CA 55.276 55.276 54.449 0.827 RESID 102 (E): CB 32.307 32.307 33.426 -1.119 RESID 102 (E): H 7.594 7.594 7.439 0.155 RESID 103 (V): N 119.700 119.700 121.771 -2.071 RESID 103 (V): HA 4.836 4.836 4.337 0.499 RESID 103 (V): C 173.611 173.611 175.793 -2.182 RESID 103 (V): CA 58.953 58.953 61.028 -2.075 RESID 103 (V): CB 33.653 33.653 33.358 0.295 RESID 103 (V): H 7.884 7.884 8.699 -0.815 RESID 104 (S): N 123.705 123.705 123.206 0.499 RESID 104 (S): HA 4.045 4.045 4.427 -0.382 RESID 104 (S): C 170.420 170.420 174.217 -3.797 RESID 104 (S): CA 58.515 58.515 58.065 0.451 RESID 104 (S): CB 66.400 66.400 64.613 1.787 RESID 104 (S): H 9.056 9.056 8.739 0.317 RESID 105 (A): N 117.355 117.355 124.167 -6.812 RESID 105 (A): HA 4.395 4.395 4.363 0.032 RESID 105 (A): C 172.593 172.593 176.259 -3.666 RESID 105 (A): CA 51.112 51.112 51.310 -0.198 RESID 105 (A): CB 16.566 16.566 18.205 -1.639 RESID 105 (A): H 7.269 7.269 8.316 -1.047 RESID 106 (P): HA 4.684 4.684 4.320 0.364 RESID 106 (P): C 174.527 174.527 175.615 -1.088 RESID 106 (P): CA 63.191 63.191 62.602 0.589 RESID 106 (P): CB 30.197 30.197 30.770 -0.573 RESID 107 (V): N 124.996 124.996 124.795 0.201 RESID 107 (V): HA 4.410 4.410 4.060 0.350 RESID 107 (V): C 171.642 171.642 175.772 -4.130 RESID 107 (V): CA 60.030 60.030 62.757 -2.727 RESID 107 (V): CB 34.707 34.707 32.689 2.018 RESID 107 (V): H 8.969 8.969 7.944 1.025 RESID 108 (E): N 128.257 128.257 126.463 1.794 RESID 108 (E): HA 5.188 5.188 5.119 0.069 RESID 108 (E): C 173.786 173.786 176.011 -2.225 RESID 108 (E): CA 56.033 56.033 55.502 0.531 RESID 108 (E): CB 31.648 31.648 33.384 -1.736 RESID 108 (E): H 8.971 8.971 8.678 0.293 RESID 109 (T): N 115.774 115.774 119.143 -3.369 RESID 109 (T): HA 4.828 4.828 4.770 0.058 RESID 109 (T): C 173.458 173.458 173.854 -0.396 RESID 109 (T): CA 61.175 61.175 60.823 0.352 RESID 109 (T): CB 72.651 72.651 70.891 1.760 RESID 109 (T): H 9.378 9.378 8.867 0.511 RESID 110 (E): N 118.681 118.681 120.877 -2.196 RESID 110 (E): HA 4.354 4.354 4.157 0.197 RESID 110 (E): C 174.619 174.619 177.565 -2.946 RESID 110 (E): CA 58.130 58.130 58.630 -0.499 RESID 110 (E): CB 28.500 28.500 29.329 -0.829 RESID 110 (E): H 9.445 9.445 8.851 0.594 RESID 111 (L): N 118.396 118.396 117.699 0.697 RESID 111 (L): HA 4.235 4.235 4.356 -0.121 RESID 111 (L): C 173.650 173.650 177.481 -3.831 RESID 111 (L): CA 55.074 55.074 55.694 -0.620 RESID 111 (L): CB 41.376 41.376 42.644 -1.268 RESID 111 (L): H 8.849 8.849 7.936 0.913 RESID 112 (G): N 103.523 103.523 102.220 1.303 RESID 112 (G): C 166.641 166.641 172.067 -5.426 RESID 112 (G): CA 43.820 43.820 45.177 -1.357 RESID 112 (G): H 7.437 7.437 7.739 -0.302 RESID 113 (V): N 121.766 121.766 121.809 -0.043 RESID 113 (V): HA 4.636 4.636 4.808 -0.172 RESID 113 (V): C 171.516 171.516 175.578 -4.062 RESID 113 (V): CA 61.125 61.125 61.587 -0.463 RESID 113 (V): CB 32.510 32.510 32.551 -0.041 RESID 113 (V): H 8.870 8.870 7.737 1.133 RESID 114 (H): N 125.383 125.383 126.754 -1.371 RESID 114 (H): HA 5.669 5.669 5.710 -0.041 RESID 114 (H): C 174.524 174.524 173.956 0.568 RESID 114 (H): CA 53.960 53.960 54.153 -0.193 RESID 114 (H): CB 30.978 30.978 33.413 -2.435 RESID 114 (H): H 9.850 9.850 9.143 0.707 RESID 115 (L): N 117.609 117.609 123.517 -5.908 RESID 115 (L): HA 4.330 4.330 4.654 -0.324 RESID 115 (L): C 172.779 172.779 175.208 -2.429 RESID 115 (L): CA 54.545 54.545 54.444 0.101 RESID 115 (L): CB 43.651 43.651 44.437 -0.786 RESID 115 (L): H 8.459 8.459 8.300 0.159 RESID 116 (I): N 124.233 124.233 124.700 -0.467 RESID 116 (I): HA 4.391 4.391 4.788 -0.397 RESID 116 (I): C 169.528 169.528 174.260 -4.732 RESID 116 (I): CA 60.408 60.408 59.467 0.941 RESID 116 (I): CB 40.360 40.360 39.874 0.486 RESID 116 (I): H 8.597 8.597 8.242 0.355 RESID 117 (Y): N 126.661 126.661 122.014 4.647 RESID 117 (Y): HA 5.020 5.020 4.944 0.076 RESID 117 (Y): C 171.915 171.915 172.556 -0.641 RESID 117 (Y): CA 54.073 54.073 55.542 -1.469 RESID 117 (Y): CB 40.842 40.842 41.328 -0.486 RESID 117 (Y): H 8.646 8.646 7.653 0.993 RESID 118 (R): N 126.514 126.514 122.688 3.826 RESID 118 (R): HA 4.686 4.686 4.259 0.427 RESID 118 (R): C 171.048 171.048 173.797 -2.749 RESID 118 (R): CA 54.269 54.269 54.501 -0.232 RESID 118 (R): CB 30.628 30.628 31.807 -1.179 RESID 118 (R): H 7.162 7.162 7.917 -0.755 RESID 119 (V): N 124.856 124.856 124.059 0.797 RESID 119 (V): HA 3.446 3.446 4.057 -0.611 RESID 119 (V): C 171.576 171.576 175.359 -3.783 RESID 119 (V): CA 62.315 62.315 59.531 2.784 RESID 119 (V): CB 32.676 32.676 35.240 -2.564 RESID 119 (V): H 7.418 7.418 7.894 -0.476 N HA C CA CB H RESID 3 (E): -0.781 -0.200 -2.701 -0.494 0.408 -0.543 RESID 4 (R): -2.572 -0.200 -3.366 0.354 0.806 -0.328 RESID 5 (H): 4.601 0.478 -2.218 -2.064 -0.476 0.761 RESID 6 (F): 3.724 1.593 -1.431 0.651 3.433 0.142 RESID 7 (Y): 2.699 0.513 -0.870 -0.707 2.887 1.197 RESID 8 (H): -1.682 0.297 -3.019 1.277 2.325 0.714 RESID 9 (V): 2.070 -0.422 -3.886 0.416 1.140 0.756 RESID 10 (L): -3.417 -0.217 -3.908 -1.330 2.630 -1.026 RESID 11 (V): 2.734 -0.452 -1.227 0.286 -0.249 1.092 RESID 12 (K): -5.253 -0.265 -5.334 -0.950 1.256 0.525 RESID 13 (H): -3.769 -0.295 -1.896 -1.032 1.546 -1.729 RESID 14 (K): -5.952 -0.045 -3.696 1.380 0.350 0.876 RESID 15 (D): 1.606 0.570 -2.760 0.776 0.373 1.824 RESID 16 (V): -4.477 0.289 -3.714 -1.085 -0.806 -0.481 RESID 17 (R): -0.218 -0.172 -2.576 0.233 -0.780 -0.110 RESID 18 (R): -0.895 -0.115 -2.956 -0.624 -0.790 0.056 RESID 19 (P): ----- -0.180 -5.319 -0.932 -4.480 ----- RESID 20 (S): 4.668 0.634 -3.221 -1.153 1.116 0.461 RESID 21 (S): -3.028 -0.347 0.147 0.206 0.126 0.673 RESID 22 (L): 1.564 0.039 -2.875 0.764 2.415 0.012 RESID 23 (A): 0.809 -0.525 0.343 0.652 -0.916 0.160 RESID 24 (P): ----- 0.071 -1.986 0.273 -0.269 ----- RESID 25 (R): -4.201 -0.353 -2.636 1.315 -0.717 -0.387 RESID 26 (N): 2.512 -0.027 -2.868 -0.319 -1.604 -0.710 RESID 27 (K): 1.048 -0.632 -2.794 1.053 -0.306 -0.946 RESID 28 (G): 3.168 ----- -1.992 -0.747 ----- 0.452 RESID 29 (E): 1.613 -0.355 -1.685 1.093 -0.887 0.505 RESID 30 (K): 4.367 -0.565 -1.967 1.704 -3.670 0.173 RESID 31 (I): 3.253 -0.235 -2.759 -2.473 -4.394 -0.095 RESID 32 (T): -0.337 -0.087 -2.599 -0.797 0.347 0.294 RESID 33 (R): 1.048 0.080 -4.935 -0.661 -1.268 -0.709 RESID 34 (S): 3.907 -0.479 -3.505 0.284 0.525 0.635 RESID 35 (R): 2.043 -0.697 -2.779 1.060 0.126 -0.073 RESID 36 (A): -0.229 -0.231 -2.172 0.265 -0.132 -0.373 RESID 37 (D): -0.635 -0.170 -1.450 -0.157 -0.673 -0.047 RESID 38 (A): 1.465 -0.075 -3.801 -0.018 -0.383 0.880 RESID 39 (I): 1.542 -0.051 -2.918 -0.898 -0.333 -0.125 RESID 40 (N): -0.246 -0.158 -2.034 0.123 -0.994 0.582 RESID 41 (L): 1.339 0.451 -2.339 -0.156 0.320 0.385 RESID 42 (A): 1.123 0.058 -3.223 0.133 -0.514 0.424 RESID 43 (Q): -2.862 -0.061 -2.284 0.210 -0.877 0.659 RESID 44 (A): 2.151 0.072 -1.143 0.080 -1.237 0.317 RESID 45 (I): 2.350 -0.398 -2.202 0.112 -0.476 -0.099 RESID 46 (L): 0.376 -0.133 0.164 -0.283 0.529 -0.201 RESID 47 (A): 1.655 -0.242 -2.839 0.779 -0.451 0.914 RESID 48 (Q): -1.518 -0.213 -3.170 -0.222 -0.662 -0.530 RESID 49 (H): 0.822 0.175 -1.878 1.350 1.114 -0.214 RESID 50 (K): -3.196 -0.041 -2.795 1.319 0.723 -0.158 RESID 51 (E): -1.291 0.187 -2.069 -0.026 0.673 0.434 RESID 52 (R): 2.343 0.067 -0.725 0.732 -0.001 0.190 RESID 53 (K): 0.336 -0.237 -0.668 -0.503 -0.178 0.360 RESID 54 (T): -4.792 -0.264 -1.611 -2.071 -1.472 -0.250 RESID 55 (W): -2.019 -0.153 -1.640 -1.267 -0.393 1.159 RESID 56 (S): 5.045 -0.183 -3.636 -1.039 0.169 0.644 RESID 57 (L): 0.359 -1.109 -3.066 0.536 -0.836 0.008 RESID 58 (D): -2.315 -0.455 -0.834 0.673 -0.499 -0.322 RESID 59 (E): -1.182 -0.388 -1.399 -0.254 -0.155 -0.305 RESID 60 (F): 1.884 0.119 -3.329 0.683 -0.152 0.275 RESID 61 (V): 3.369 -0.126 -2.753 0.481 -0.111 1.393 RESID 62 (Q): 0.539 -0.387 -5.426 0.941 -0.538 -0.506 RESID 63 (V): -4.182 0.424 -1.293 1.307 -0.363 -0.692 RESID 64 (V): 2.354 -0.336 -1.286 1.017 0.231 -0.186 RESID 65 (R): 1.109 -0.340 -1.173 1.664 0.122 1.139 RESID 66 (D): -2.473 -0.002 -0.531 1.323 1.212 -0.579 RESID 67 (F): -4.767 0.135 -1.566 1.357 2.093 0.990 RESID 68 (S): -7.365 -0.000 0.199 -0.598 1.852 0.589 RESID 69 (E): -2.578 -0.011 -2.214 0.448 -1.373 1.073 RESID 70 (C): 4.259 -0.475 -2.884 1.750 -0.934 -0.959 RESID 71 (G): 8.693 ----- -1.120 -0.185 ----- -0.101 RESID 72 (S): 5.817 -0.164 -0.247 1.820 0.081 2.088 RESID 73 (A): 3.456 0.029 -2.004 -0.046 0.195 -0.098 RESID 74 (K): 2.273 0.037 -3.952 0.915 -0.137 0.571 RESID 75 (R): 1.525 0.139 -2.055 -1.182 -1.380 -0.343 RESID 76 (D): -2.075 0.009 -6.333 1.397 1.085 -0.961 RESID 77 (G): -4.848 ----- -2.407 10.635 ----- 0.131 RESID 78 (D): 0.455 -1.853 -1.492 1.663 -1.273 -0.940 RESID 79 (L): 4.013 -0.560 -2.051 0.317 -0.360 0.678 RESID 80 (G): -0.851 ----- -4.541 0.477 ----- 0.368 RESID 81 (M): -0.394 0.223 -2.342 -3.360 -1.916 -0.211 RESID 82 (V): 10.167 -0.376 -2.612 1.334 0.188 0.222 RESID 83 (E): 1.381 0.217 -0.463 -0.280 -1.498 -0.215 RESID 84 (S): 1.435 0.545 -2.951 -0.411 -0.295 0.590 RESID 85 (G): -1.436 ----- -2.384 -0.034 ----- 1.372 RESID 86 (T): 2.993 -0.072 -3.285 1.072 -0.269 0.406 RESID 87 (Y): 1.177 0.155 -3.724 -1.477 -0.093 0.797 RESID 88 (T): -2.172 -0.090 -2.634 0.391 0.508 -0.651 RESID 89 (E): -0.538 0.234 -1.848 1.054 -0.310 0.279 RESID 90 (G): -5.246 ----- -1.637 0.974 ----- -0.338 RESID 91 (F): -1.124 -0.767 -1.884 0.025 -0.452 -0.349 RESID 92 (D): 1.864 -0.278 -2.628 0.249 -0.451 0.251 RESID 93 (T): 1.968 -0.394 -1.637 0.711 0.152 0.296 RESID 94 (V): -2.874 -0.352 -1.076 1.035 0.911 -0.559 RESID 95 (A): 0.411 -0.565 -0.928 0.380 -0.051 0.773 RESID 96 (F): -1.815 -0.438 -4.799 2.894 -2.796 0.722 RESID 97 (S): -2.848 0.111 -3.105 -0.817 0.797 -0.386 RESID 98 (L): 0.693 -0.007 -0.572 -0.406 0.763 -1.055 RESID 99 (K): 5.596 -0.095 -2.933 0.023 -0.866 0.764 RESID 100 (S): -0.648 -0.876 -2.705 0.980 -0.628 0.138 RESID 101 (G): 2.381 ----- -3.904 -0.237 ----- -0.141 RESID 102 (E): 1.464 -0.253 -2.863 0.827 -1.119 0.155 RESID 103 (V): -2.071 0.499 -2.182 -2.075 0.295 -0.815 RESID 104 (S): 0.499 -0.382 -3.797 0.451 1.787 0.317 RESID 105 (A): -6.812 0.032 -3.666 -0.198 -1.639 -1.047 RESID 106 (P): ----- 0.364 -1.088 0.589 -0.573 ----- RESID 107 (V): 0.201 0.350 -4.130 -2.727 2.018 1.025 RESID 108 (E): 1.794 0.069 -2.225 0.531 -1.736 0.293 RESID 109 (T): -3.369 0.058 -0.396 0.352 1.760 0.511 RESID 110 (E): -2.196 0.197 -2.946 -0.499 -0.829 0.594 RESID 111 (L): 0.697 -0.121 -3.831 -0.620 -1.268 0.913 RESID 112 (G): 1.303 ----- -5.426 -1.357 ----- -0.302 RESID 113 (V): -0.043 -0.172 -4.062 -0.463 -0.041 1.133 RESID 114 (H): -1.371 -0.041 0.568 -0.193 -2.435 0.707 RESID 115 (L): -5.908 -0.324 -2.429 0.101 -0.786 0.159 RESID 116 (I): -0.467 -0.397 -4.732 0.941 0.486 0.355 RESID 117 (Y): 4.647 0.076 -0.641 -1.469 -0.486 0.993 RESID 118 (R): 3.826 0.427 -2.749 -0.232 -1.179 -0.755 RESID 119 (V): 0.797 -0.611 -3.783 2.784 -2.564 -0.476 DATA CS_STAT_INFO N RMS: 3.089 ppm Count: 115 Average Difference: -0.236 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 118 Average Difference: 0.105 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 2.797 ppm Count: 118 Average Difference: 2.462 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 118 Average Difference: -0.210 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 110 Average Difference: 0.211 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 115 Average Difference: -0.163 +/- 0.666 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 114.480 0.505 RESID 2 (T): HA 4.233 4.233 4.769 -0.536 RESID 2 (T): C 170.697 170.697 173.493 -2.796 RESID 2 (T): CA 61.775 61.775 61.927 -0.152 RESID 2 (T): CB 69.429 69.429 71.551 -2.122 RESID 2 (T): H 8.140 8.140 8.422 -0.282 RESID 3 (E): N 121.736 121.736 121.490 0.246 RESID 3 (E): HA 5.206 5.206 5.266 -0.060 RESID 3 (E): C 173.028 173.028 175.131 -2.103 RESID 3 (E): CA 54.900 54.900 55.159 -0.259 RESID 3 (E): CB 31.659 31.659 31.952 -0.293 RESID 3 (E): H 8.108 8.108 8.658 -0.550 RESID 4 (R): N 120.713 120.713 123.313 -2.600 RESID 4 (R): HA 4.360 4.360 4.500 -0.140 RESID 4 (R): C 170.103 170.103 173.559 -3.456 RESID 4 (R): CA 53.816 53.816 53.563 0.253 RESID 4 (R): CB 35.162 35.162 33.085 2.077 RESID 4 (R): H 8.309 8.309 8.678 -0.369 RESID 5 (H): N 121.423 121.423 119.983 1.440 RESID 5 (H): HA 5.197 5.197 4.461 0.736 RESID 5 (H): C 170.917 170.917 172.840 -1.923 RESID 5 (H): CA 52.151 52.151 54.297 -2.146 RESID 5 (H): CB 29.920 29.920 30.937 -1.017 RESID 5 (H): H 8.591 8.591 8.162 0.429 RESID 6 (F): N 122.961 122.961 120.493 2.468 RESID 6 (F): HA 6.042 6.042 4.271 1.771 RESID 6 (F): C 171.599 171.599 172.321 -0.722 RESID 6 (F): CA 55.284 55.284 54.817 0.467 RESID 6 (F): CB 43.276 43.276 38.869 4.407 RESID 6 (F): H 7.523 7.523 7.956 -0.433 RESID 7 (Y): N 119.822 119.822 117.094 2.728 RESID 7 (Y): HA 5.692 5.692 5.225 0.467 RESID 7 (Y): C 173.785 173.785 174.595 -0.810 RESID 7 (Y): CA 55.865 55.865 56.572 -0.707 RESID 7 (Y): CB 44.067 44.067 41.454 2.613 RESID 7 (Y): H 9.313 9.313 8.261 1.052 RESID 8 (H): N 114.648 114.648 115.533 -0.885 RESID 8 (H): HA 6.178 6.178 5.923 0.255 RESID 8 (H): C 170.959 170.959 173.549 -2.590 RESID 8 (H): CA 54.875 54.875 53.527 1.348 RESID 8 (H): CB 36.453 36.453 34.427 2.026 RESID 8 (H): H 9.369 9.369 8.509 0.860 RESID 9 (V): N 120.650 120.650 118.490 2.160 RESID 9 (V): HA 3.561 3.561 3.947 -0.386 RESID 9 (V): C 170.078 170.078 174.060 -3.982 RESID 9 (V): CA 61.367 61.367 60.936 0.431 RESID 9 (V): CB 34.926 34.926 34.243 0.683 RESID 9 (V): H 8.936 8.936 8.111 0.825 RESID 10 (L): N 125.870 125.870 129.875 -4.005 RESID 10 (L): HA 4.614 4.614 5.065 -0.451 RESID 10 (L): C 171.186 171.186 174.616 -3.430 RESID 10 (L): CA 52.217 52.217 53.411 -1.194 RESID 10 (L): CB 46.523 46.523 43.999 2.524 RESID 10 (L): H 7.452 7.452 8.748 -1.296 RESID 11 (V): N 128.355 128.355 125.901 2.454 RESID 11 (V): HA 4.086 4.086 4.491 -0.405 RESID 11 (V): C 173.155 173.155 173.696 -0.541 RESID 11 (V): CA 61.124 61.124 60.307 0.817 RESID 11 (V): CB 32.522 32.522 34.259 -1.737 RESID 11 (V): H 9.422 9.422 8.647 0.775 RESID 12 (K): N 123.610 123.610 129.248 -5.638 RESID 12 (K): HA 4.215 4.215 4.511 -0.296 RESID 12 (K): C 170.645 170.645 174.758 -4.113 RESID 12 (K): CA 56.259 56.259 56.095 0.164 RESID 12 (K): CB 34.702 34.702 34.158 0.544 RESID 12 (K): H 9.071 9.071 8.684 0.387 RESID 13 (H): N 110.414 110.414 116.030 -5.616 RESID 13 (H): HA 4.396 4.396 4.711 -0.315 RESID 13 (H): C 172.651 172.651 174.739 -2.088 RESID 13 (H): CA 54.368 54.368 55.696 -1.328 RESID 13 (H): CB 33.731 33.731 32.431 1.300 RESID 13 (H): H 6.186 6.186 7.873 -1.687 RESID 14 (K): N 115.373 115.373 120.445 -5.072 RESID 14 (K): HA 4.074 4.074 3.987 0.087 RESID 14 (K): C 172.860 172.860 176.418 -3.558 RESID 14 (K): CA 58.131 58.131 57.630 0.501 RESID 14 (K): CB 32.074 32.074 31.923 0.151 RESID 14 (K): H 9.074 9.074 8.125 0.949 RESID 15 (D): N 119.786 119.786 118.859 0.927 RESID 15 (D): HA 5.117 5.117 4.613 0.504 RESID 15 (D): C 173.969 173.969 176.950 -2.981 RESID 15 (D): CA 54.644 54.644 53.806 0.838 RESID 15 (D): CB 41.772 41.772 41.212 0.560 RESID 15 (D): H 8.951 8.951 7.166 1.785 RESID 16 (V): N 113.297 113.297 115.864 -2.567 RESID 16 (V): HA 4.353 4.353 4.045 0.308 RESID 16 (V): C 172.635 172.635 176.317 -3.682 RESID 16 (V): CA 60.510 60.510 61.393 -0.883 RESID 16 (V): CB 31.450 31.450 32.470 -1.020 RESID 16 (V): H 6.826 6.826 7.444 -0.618 RESID 17 (R): N 119.898 119.898 119.814 0.084 RESID 17 (R): HA 3.990 3.990 4.119 -0.129 RESID 17 (R): C 174.690 174.690 176.779 -2.089 RESID 17 (R): CA 58.501 58.501 58.555 -0.054 RESID 17 (R): CB 29.664 29.664 30.436 -0.772 RESID 17 (R): H 8.305 8.305 8.437 -0.132 RESID 18 (R): N 116.580 116.580 116.117 0.463 RESID 18 (R): HA 4.643 4.643 4.728 -0.085 RESID 18 (R): C 171.330 171.330 174.363 -3.033 RESID 18 (R): CA 53.059 53.059 53.824 -0.765 RESID 18 (R): CB 29.538 29.538 29.429 0.109 RESID 18 (R): H 8.304 8.304 8.321 -0.017 RESID 19 (P): HA 4.177 4.177 4.572 -0.395 RESID 19 (P): C 171.575 171.575 177.026 -5.451 RESID 19 (P): CA 62.693 62.693 63.699 -1.006 RESID 19 (P): CB 27.756 27.756 32.183 -4.427 RESID 20 (S): N 119.112 119.112 114.740 4.372 RESID 20 (S): HA 5.172 5.172 4.314 0.858 RESID 20 (S): C 171.036 171.036 173.661 -2.625 RESID 20 (S): CA 56.630 56.630 58.143 -1.513 RESID 20 (S): CB 65.310 65.310 64.246 1.065 RESID 20 (S): H 8.587 8.587 7.788 0.799 RESID 21 (S): N 116.758 116.758 117.492 -0.734 RESID 21 (S): HA 4.448 4.448 4.636 -0.188 RESID 21 (S): C 173.204 173.204 173.170 0.034 RESID 21 (S): CA 57.984 57.984 57.022 0.962 RESID 21 (S): CB 63.579 63.579 63.613 -0.034 RESID 21 (S): H 9.000 9.000 8.455 0.545 RESID 22 (L): N 129.332 129.332 128.829 0.503 RESID 22 (L): HA 4.560 4.560 4.514 0.046 RESID 22 (L): C 172.591 172.591 175.491 -2.900 RESID 22 (L): CA 53.332 53.332 52.467 0.865 RESID 22 (L): CB 41.996 41.996 39.894 2.102 RESID 22 (L): H 8.292 8.292 8.540 -0.248 RESID 23 (A): N 125.266 125.266 124.078 1.188 RESID 23 (A): HA 4.174 4.174 4.674 -0.500 RESID 23 (A): C 176.009 176.009 175.875 0.134 RESID 23 (A): CA 50.357 50.357 49.763 0.594 RESID 23 (A): CB 18.298 18.298 19.532 -1.234 RESID 23 (A): H 7.521 7.521 7.343 0.178 RESID 24 (P): HA 4.406 4.406 4.383 0.023 RESID 24 (P): C 175.951 175.951 177.221 -1.270 RESID 24 (P): CA 64.918 64.918 64.698 0.220 RESID 24 (P): CB 31.480 31.480 31.950 -0.470 RESID 25 (R): N 113.570 113.570 117.734 -4.164 RESID 25 (R): HA 3.997 3.997 4.386 -0.389 RESID 25 (R): C 173.076 173.076 176.514 -3.438 RESID 25 (R): CA 57.993 57.993 56.645 1.348 RESID 25 (R): CB 29.623 29.623 30.072 -0.449 RESID 25 (R): H 7.997 7.997 8.492 -0.495 RESID 26 (N): N 118.698 118.698 116.596 2.102 RESID 26 (N): HA 4.684 4.684 4.750 -0.066 RESID 26 (N): C 171.211 171.211 173.744 -2.533 RESID 26 (N): CA 51.481 51.481 51.673 -0.192 RESID 26 (N): CB 36.343 36.343 38.486 -2.143 RESID 26 (N): H 7.314 7.314 8.087 -0.773 RESID 27 (K): N 122.069 122.069 120.634 1.435 RESID 27 (K): HA 3.545 3.545 4.096 -0.551 RESID 27 (K): C 175.308 175.308 177.612 -2.304 RESID 27 (K): CA 58.932 58.932 58.378 0.554 RESID 27 (K): CB 32.223 32.223 31.717 0.506 RESID 27 (K): H 6.739 6.739 7.985 -1.246 RESID 28 (G): N 115.186 115.186 111.901 3.285 RESID 28 (G): C 172.044 172.044 174.044 -2.000 RESID 28 (G): CA 44.167 44.167 44.645 -0.478 RESID 28 (G): H 9.170 9.170 8.641 0.529 RESID 29 (E): N 123.612 123.612 121.765 1.847 RESID 29 (E): HA 3.988 3.988 4.404 -0.416 RESID 29 (E): C 173.511 173.511 175.496 -1.985 RESID 29 (E): CA 57.456 57.456 55.510 1.946 RESID 29 (E): CB 29.848 29.848 30.355 -0.507 RESID 29 (E): H 8.247 8.247 7.866 0.381 RESID 30 (K): N 127.143 127.143 123.759 3.384 RESID 30 (K): HA 4.136 4.136 4.603 -0.467 RESID 30 (K): C 173.356 173.356 175.428 -2.072 RESID 30 (K): CA 57.006 57.006 54.451 2.555 RESID 30 (K): CB 32.352 32.352 35.509 -3.157 RESID 30 (K): H 8.580 8.580 8.419 0.161 RESID 31 (I): N 125.431 125.431 121.988 3.443 RESID 31 (I): HA 4.126 4.126 4.262 -0.136 RESID 31 (I): C 172.968 172.968 175.681 -2.713 RESID 31 (I): CA 58.365 58.365 60.903 -2.538 RESID 31 (I): CB 35.846 35.846 39.879 -4.032 RESID 31 (I): H 8.136 8.136 8.348 -0.212 RESID 32 (T): N 116.000 116.000 117.365 -1.365 RESID 32 (T): HA 4.391 4.391 4.420 -0.029 RESID 32 (T): C 172.242 172.242 174.827 -2.585 RESID 32 (T): CA 60.626 60.626 60.731 -0.105 RESID 32 (T): CB 69.692 69.692 69.594 0.098 RESID 32 (T): H 8.501 8.501 8.206 0.295 RESID 33 (R): N 122.696 122.696 121.455 1.241 RESID 33 (R): HA 4.516 4.516 4.358 0.158 RESID 33 (R): C 171.016 171.016 176.136 -5.120 RESID 33 (R): CA 55.200 55.200 55.816 -0.616 RESID 33 (R): CB 29.990 29.990 31.018 -1.028 RESID 33 (R): H 7.156 7.156 7.935 -0.779 RESID 34 (S): N 117.773 117.773 113.561 4.212 RESID 34 (S): HA 4.536 4.536 5.078 -0.542 RESID 34 (S): C 172.654 172.654 176.132 -3.478 RESID 34 (S): CA 57.072 57.072 56.886 0.186 RESID 34 (S): CB 65.763 65.763 65.495 0.268 RESID 34 (S): H 9.144 9.144 8.569 0.575 RESID 35 (R): N 122.568 122.568 121.316 1.252 RESID 35 (R): HA 3.362 3.362 3.953 -0.591 RESID 35 (R): C 174.904 174.904 178.214 -3.310 RESID 35 (R): CA 60.234 60.234 59.625 0.609 RESID 35 (R): CB 29.363 29.363 29.279 0.084 RESID 35 (R): H 8.904 8.904 8.728 0.176 RESID 36 (A): N 120.049 120.049 120.281 -0.232 RESID 36 (A): HA 3.861 3.861 4.080 -0.219 RESID 36 (A): C 177.495 177.495 179.739 -2.244 RESID 36 (A): CA 54.849 54.849 54.640 0.209 RESID 36 (A): CB 17.598 17.598 17.733 -0.135 RESID 36 (A): H 8.120 8.120 8.483 -0.363 RESID 37 (D): N 118.222 118.222 119.114 -0.892 RESID 37 (D): HA 4.313 4.313 4.449 -0.136 RESID 37 (D): C 176.547 176.547 178.107 -1.560 RESID 37 (D): CA 56.653 56.653 56.869 -0.216 RESID 37 (D): CB 40.656 40.656 41.166 -0.511 RESID 37 (D): H 7.877 7.877 7.960 -0.083 RESID 38 (A): N 124.726 124.726 123.073 1.653 RESID 38 (A): HA 3.928 3.928 3.991 -0.063 RESID 38 (A): C 175.791 175.791 179.626 -3.835 RESID 38 (A): CA 55.163 55.163 55.161 0.002 RESID 38 (A): CB 18.040 18.040 18.413 -0.373 RESID 38 (A): H 8.269 8.269 7.541 0.728 RESID 39 (I): N 119.010 119.010 117.893 1.117 RESID 39 (I): HA 3.476 3.476 3.512 -0.036 RESID 39 (I): C 175.129 175.129 177.932 -2.803 RESID 39 (I): CA 65.121 65.121 66.106 -0.985 RESID 39 (I): CB 37.411 37.411 37.721 -0.310 RESID 39 (I): H 7.974 7.974 8.078 -0.104 RESID 40 (N): N 117.393 117.393 117.650 -0.257 RESID 40 (N): HA 4.332 4.332 4.458 -0.126 RESID 40 (N): C 175.608 175.608 177.740 -2.132 RESID 40 (N): CA 55.865 55.865 55.831 0.034 RESID 40 (N): CB 37.589 37.589 38.523 -0.933 RESID 40 (N): H 8.122 8.122 7.562 0.560 RESID 41 (L): N 123.846 123.846 122.452 1.394 RESID 41 (L): HA 4.127 4.127 3.654 0.473 RESID 41 (L): C 175.147 175.147 177.535 -2.388 RESID 41 (L): CA 57.816 57.816 57.965 -0.149 RESID 41 (L): CB 41.589 41.589 41.248 0.341 RESID 41 (L): H 8.220 8.220 7.857 0.363 RESID 42 (A): N 120.677 120.677 119.915 0.762 RESID 42 (A): HA 3.763 3.763 3.666 0.097 RESID 42 (A): C 176.512 176.512 179.668 -3.156 RESID 42 (A): CA 55.411 55.411 55.359 0.052 RESID 42 (A): CB 17.619 17.619 18.081 -0.462 RESID 42 (A): H 7.959 7.959 7.542 0.417 RESID 43 (Q): N 114.196 114.196 117.048 -2.852 RESID 43 (Q): HA 3.963 3.963 3.987 -0.024 RESID 43 (Q): C 176.189 176.189 178.532 -2.343 RESID 43 (Q): CA 58.629 58.629 58.503 0.126 RESID 43 (Q): CB 27.777 27.777 28.641 -0.864 RESID 43 (Q): H 8.275 8.275 7.595 0.680 RESID 44 (A): N 124.632 124.632 122.274 2.358 RESID 44 (A): HA 4.092 4.092 4.017 0.075 RESID 44 (A): C 178.108 178.108 179.197 -1.089 RESID 44 (A): CA 54.752 54.752 54.576 0.176 RESID 44 (A): CB 17.241 17.241 18.484 -1.243 RESID 44 (A): H 8.134 8.134 7.820 0.314 RESID 45 (I): N 120.659 120.659 118.670 1.989 RESID 45 (I): HA 3.323 3.323 3.660 -0.337 RESID 45 (I): C 176.240 176.240 178.375 -2.135 RESID 45 (I): CA 65.254 65.254 65.404 -0.150 RESID 45 (I): CB 37.531 37.531 38.036 -0.505 RESID 45 (I): H 7.970 7.970 7.996 -0.026 RESID 46 (L): N 117.950 117.950 118.316 -0.366 RESID 46 (L): HA 4.223 4.223 4.299 -0.076 RESID 46 (L): C 177.868 177.868 177.653 0.215 RESID 46 (L): CA 57.585 57.585 57.914 -0.329 RESID 46 (L): CB 41.627 41.627 41.130 0.497 RESID 46 (L): H 7.360 7.360 7.495 -0.135 RESID 47 (A): N 120.942 120.942 119.001 1.941 RESID 47 (A): HA 4.072 4.072 4.255 -0.182 RESID 47 (A): C 176.501 176.501 178.755 -2.254 RESID 47 (A): CA 53.869 53.869 53.319 0.550 RESID 47 (A): CB 17.600 17.600 18.032 -0.432 RESID 47 (A): H 8.135 8.135 7.140 0.995 RESID 48 (Q): N 116.773 116.773 117.340 -0.567 RESID 48 (Q): HA 3.947 3.947 4.193 -0.246 RESID 48 (Q): C 173.703 173.703 177.066 -3.363 RESID 48 (Q): CA 57.455 57.455 57.530 -0.075 RESID 48 (Q): CB 27.999 27.999 28.764 -0.765 RESID 48 (Q): H 7.615 7.615 8.235 -0.620 RESID 49 (H): N 116.736 116.736 115.839 0.897 RESID 49 (H): HA 4.686 4.686 4.521 0.165 RESID 49 (H): C 172.191 172.191 173.995 -1.804 RESID 49 (H): CA 53.597 53.597 52.270 1.327 RESID 49 (H): CB 28.298 28.298 27.109 1.189 RESID 49 (H): H 7.373 7.373 7.659 -0.286 RESID 50 (K): N 119.417 119.417 122.784 -3.367 RESID 50 (K): HA 4.048 4.048 4.085 -0.037 RESID 50 (K): C 174.041 174.041 176.767 -2.726 RESID 50 (K): CA 58.207 58.207 56.937 1.270 RESID 50 (K): CB 31.869 31.869 31.166 0.703 RESID 50 (K): H 7.494 7.494 7.657 -0.163 RESID 51 (E): N 117.754 117.754 119.891 -2.137 RESID 51 (E): HA 4.097 4.097 3.883 0.214 RESID 51 (E): C 173.337 173.337 175.278 -1.941 RESID 51 (E): CA 57.273 57.273 57.399 -0.126 RESID 51 (E): CB 28.391 28.391 28.167 0.224 RESID 51 (E): H 8.916 8.916 8.661 0.255 RESID 52 (R): N 118.808 118.808 117.530 1.278 RESID 52 (R): HA 4.511 4.511 4.416 0.095 RESID 52 (R): C 172.824 172.824 173.585 -0.761 RESID 52 (R): CA 55.657 55.657 55.677 -0.020 RESID 52 (R): CB 31.484 31.484 32.438 -0.954 RESID 52 (R): H 7.708 7.708 8.018 -0.310 RESID 53 (K): N 121.953 121.953 119.269 2.684 RESID 53 (K): HA 4.502 4.502 4.697 -0.195 RESID 53 (K): C 173.892 173.892 174.491 -0.599 RESID 53 (K): CA 56.580 56.580 56.165 0.415 RESID 53 (K): CB 32.659 32.659 32.106 0.553 RESID 53 (K): H 8.698 8.698 8.291 0.407 RESID 54 (T): N 109.590 109.590 115.287 -5.697 RESID 54 (T): HA 4.925 4.925 4.937 -0.012 RESID 54 (T): C 171.619 171.619 173.299 -1.680 RESID 54 (T): CA 59.929 59.929 61.812 -1.883 RESID 54 (T): CB 70.010 70.010 70.888 -0.878 RESID 54 (T): H 7.485 7.485 7.642 -0.157 RESID 55 (W): N 125.280 125.280 128.100 -2.820 RESID 55 (W): HA 4.994 4.994 4.900 0.094 RESID 55 (W): C 174.476 174.476 175.767 -1.291 RESID 55 (W): CA 55.069 55.069 56.575 -1.506 RESID 55 (W): CB 31.112 31.112 30.306 0.806 RESID 55 (W): H 9.334 9.334 8.349 0.985 RESID 56 (S): N 122.007 122.007 118.507 3.500 RESID 56 (S): HA 4.681 4.681 4.690 -0.009 RESID 56 (S): C 172.033 172.033 175.597 -3.564 RESID 56 (S): CA 56.530 56.530 57.525 -0.995 RESID 56 (S): CB 65.129 65.129 64.580 0.549 RESID 56 (S): H 9.350 9.350 8.766 0.584 RESID 57 (L): N 123.899 123.899 123.225 0.674 RESID 57 (L): HA 3.895 3.895 4.977 -1.082 RESID 57 (L): C 175.734 175.734 178.730 -2.996 RESID 57 (L): CA 58.307 58.307 57.846 0.461 RESID 57 (L): CB 40.951 40.951 41.781 -0.830 RESID 57 (L): H 8.828 8.828 8.672 0.156 RESID 58 (D): N 115.249 115.249 117.594 -2.345 RESID 58 (D): HA 4.183 4.183 4.569 -0.386 RESID 58 (D): C 176.605 176.605 177.660 -1.055 RESID 58 (D): CA 57.043 57.043 56.791 0.252 RESID 58 (D): CB 40.308 40.308 40.916 -0.608 RESID 58 (D): H 8.229 8.229 8.543 -0.314 RESID 59 (E): N 118.743 118.743 119.402 -0.659 RESID 59 (E): HA 3.912 3.912 4.328 -0.416 RESID 59 (E): C 176.819 176.819 178.107 -1.288 RESID 59 (E): CA 58.459 58.459 58.893 -0.434 RESID 59 (E): CB 30.086 30.086 29.986 0.100 RESID 59 (E): H 7.589 7.589 8.014 -0.425 RESID 60 (F): N 121.809 121.809 120.778 1.031 RESID 60 (F): HA 4.147 4.147 4.127 0.020 RESID 60 (F): C 174.448 174.448 177.840 -3.392 RESID 60 (F): CA 62.439 62.439 61.653 0.786 RESID 60 (F): CB 38.980 38.980 39.093 -0.113 RESID 60 (F): H 8.055 8.055 7.774 0.281 RESID 61 (V): N 118.759 118.759 115.676 3.083 RESID 61 (V): HA 3.465 3.465 3.698 -0.233 RESID 61 (V): C 175.119 175.119 177.802 -2.683 RESID 61 (V): CA 66.454 66.454 66.281 0.173 RESID 61 (V): CB 31.345 31.345 30.881 0.463 RESID 61 (V): H 9.098 9.098 7.932 1.166 RESID 62 (Q): N 117.732 117.732 119.007 -1.275 RESID 62 (Q): HA 3.762 3.762 4.165 -0.403 RESID 62 (Q): C 172.363 172.363 177.670 -5.307 RESID 62 (Q): CA 59.025 59.025 58.197 0.828 RESID 62 (Q): CB 27.967 27.967 28.432 -0.465 RESID 62 (Q): H 7.462 7.462 7.758 -0.296 RESID 63 (V): N 113.433 113.433 117.844 -4.411 RESID 63 (V): HA 4.147 4.147 3.715 0.432 RESID 63 (V): C 176.157 176.157 177.579 -1.422 RESID 63 (V): CA 64.982 64.982 64.113 0.869 RESID 63 (V): CB 30.895 30.895 31.584 -0.689 RESID 63 (V): H 6.895 6.895 7.454 -0.559 RESID 64 (V): N 122.958 122.958 120.757 2.201 RESID 64 (V): HA 3.307 3.307 3.580 -0.273 RESID 64 (V): C 176.891 176.891 177.851 -0.960 RESID 64 (V): CA 66.872 66.872 66.669 0.203 RESID 64 (V): CB 31.240 31.240 31.537 -0.297 RESID 64 (V): H 7.908 7.908 8.209 -0.301 RESID 65 (R): N 118.898 118.898 118.910 -0.012 RESID 65 (R): HA 3.754 3.754 4.055 -0.301 RESID 65 (R): C 175.082 175.082 175.969 -0.887 RESID 65 (R): CA 59.710 59.710 58.232 1.478 RESID 65 (R): CB 29.819 29.819 29.692 0.127 RESID 65 (R): H 8.459 8.459 7.277 1.182 RESID 66 (D): N 115.125 115.125 117.416 -2.291 RESID 66 (D): HA 4.326 4.326 4.352 -0.026 RESID 66 (D): C 174.721 174.721 174.877 -0.156 RESID 66 (D): CA 55.771 55.771 54.360 1.411 RESID 66 (D): CB 41.983 41.983 40.741 1.242 RESID 66 (D): H 7.446 7.446 7.944 -0.498 RESID 67 (F): N 111.221 111.221 115.317 -4.096 RESID 67 (F): HA 4.691 4.691 4.596 0.095 RESID 67 (F): C 174.114 174.114 175.621 -1.507 RESID 67 (F): CA 58.940 58.940 57.637 1.303 RESID 67 (F): CB 42.781 42.781 40.969 1.812 RESID 67 (F): H 8.044 8.044 7.062 0.982 RESID 68 (S): N 110.726 110.726 117.225 -6.499 RESID 68 (S): HA 4.313 4.313 4.300 0.013 RESID 68 (S): C 174.559 174.559 174.751 -0.192 RESID 68 (S): CA 58.905 58.905 59.805 -0.900 RESID 68 (S): CB 65.317 65.317 63.450 1.867 RESID 68 (S): H 8.462 8.462 7.789 0.673 RESID 69 (E): N 126.213 126.213 128.649 -2.436 RESID 69 (E): HA 4.650 4.650 4.600 0.050 RESID 69 (E): C 172.201 172.201 175.327 -3.126 RESID 69 (E): CA 55.493 55.493 55.328 0.165 RESID 69 (E): CB 29.575 29.575 30.276 -0.702 RESID 69 (E): H 9.298 9.298 8.458 0.840 RESID 70 (C): N 124.210 124.210 118.566 5.644 RESID 70 (C): HA 4.310 4.310 4.916 -0.606 RESID 70 (C): C 173.632 173.632 176.761 -3.129 RESID 70 (C): CA 58.718 58.718 56.902 1.816 RESID 70 (C): CB 30.055 30.055 31.519 -1.464 RESID 70 (C): H 7.610 7.610 8.260 -0.650 RESID 71 (G): N 118.767 118.767 108.582 10.185 RESID 71 (G): C 174.447 174.447 176.113 -1.666 RESID 71 (G): CA 47.313 47.313 46.639 0.674 RESID 71 (G): H 8.712 8.712 8.705 0.007 RESID 72 (S): N 123.624 123.624 115.088 8.536 RESID 72 (S): HA 4.146 4.146 4.336 -0.190 RESID 72 (S): C 175.737 175.737 175.223 0.514 RESID 72 (S): CA 61.353 61.353 58.322 3.031 RESID 72 (S): CB 62.668 62.668 62.399 0.269 RESID 72 (S): H 10.436 10.436 8.025 2.411 RESID 73 (A): N 128.994 128.994 125.360 3.634 RESID 73 (A): HA 3.991 3.991 4.076 -0.085 RESID 73 (A): C 176.885 176.885 179.389 -2.504 RESID 73 (A): CA 55.115 55.115 55.110 0.005 RESID 73 (A): CB 18.363 18.363 18.313 0.050 RESID 73 (A): H 8.480 8.480 8.109 0.371 RESID 74 (K): N 119.815 119.815 118.443 1.372 RESID 74 (K): HA 4.146 4.146 4.061 0.085 RESID 74 (K): C 173.942 173.942 178.005 -4.063 RESID 74 (K): CA 58.981 58.981 58.636 0.344 RESID 74 (K): CB 32.424 32.424 32.449 -0.025 RESID 74 (K): H 8.043 8.043 7.684 0.359 RESID 75 (R): N 118.332 118.332 116.531 1.801 RESID 75 (R): HA 4.742 4.742 4.588 0.154 RESID 75 (R): C 173.269 173.269 175.255 -1.986 RESID 75 (R): CA 54.048 54.048 55.072 -1.024 RESID 75 (R): CB 28.796 28.796 29.820 -1.024 RESID 75 (R): H 7.536 7.536 7.885 -0.349 RESID 76 (D): N 115.890 115.890 117.436 -1.546 RESID 76 (D): HA 4.310 4.310 4.263 0.047 RESID 76 (D): C 169.530 169.530 175.895 -6.365 RESID 76 (D): CA 56.876 56.876 55.357 1.519 RESID 76 (D): CB 39.268 39.268 38.259 1.009 RESID 76 (D): H 7.601 7.601 8.580 -0.979 RESID 77 (G): N 100.656 100.656 104.404 -3.748 RESID 77 (G): C 170.735 170.735 173.195 -2.460 RESID 77 (G): CA 56.712 56.712 45.925 10.787 RESID 77 (G): H 8.218 8.218 8.077 0.141 RESID 78 (D): N 118.744 118.744 119.257 -0.513 RESID 78 (D): HA 3.085 3.085 4.947 -1.862 RESID 78 (D): C 173.696 173.696 175.904 -2.208 RESID 78 (D): CA 54.461 54.461 53.889 0.572 RESID 78 (D): CB 41.330 41.330 41.678 -0.348 RESID 78 (D): H 6.679 6.679 7.510 -0.831 RESID 79 (L): N 127.557 127.557 124.615 2.942 RESID 79 (L): HA 4.333 4.333 4.670 -0.337 RESID 79 (L): C 175.311 175.311 177.471 -2.160 RESID 79 (L): CA 54.093 54.093 54.619 -0.526 RESID 79 (L): CB 41.896 41.896 42.338 -0.442 RESID 79 (L): H 8.837 8.837 8.262 0.575 RESID 80 (G): N 109.745 109.745 110.450 -0.705 RESID 80 (G): C 169.506 169.506 173.821 -4.315 RESID 80 (G): CA 44.467 44.467 43.851 0.616 RESID 80 (G): H 8.744 8.744 8.351 0.393 RESID 81 (M): N 118.177 118.177 118.778 -0.601 RESID 81 (M): HA 4.560 4.560 4.242 0.318 RESID 81 (M): C 173.929 173.929 176.097 -2.168 RESID 81 (M): CA 53.095 53.095 56.188 -3.093 RESID 81 (M): CB 29.720 29.720 31.679 -1.959 RESID 81 (M): H 7.894 7.894 8.001 -0.107 RESID 82 (V): N 129.209 129.209 119.701 9.508 RESID 82 (V): HA 4.257 4.257 4.637 -0.380 RESID 82 (V): C 172.520 172.520 174.825 -2.305 RESID 82 (V): CA 61.786 61.786 59.822 1.964 RESID 82 (V): CB 33.979 33.979 33.498 0.481 RESID 82 (V): H 9.085 9.085 8.557 0.528 RESID 83 (E): N 125.940 125.940 124.021 1.919 RESID 83 (E): HA 4.949 4.949 5.013 -0.064 RESID 83 (E): C 175.328 175.328 176.043 -0.715 RESID 83 (E): CA 54.236 54.236 54.449 -0.213 RESID 83 (E): CB 31.344 31.344 33.166 -1.822 RESID 83 (E): H 8.608 8.608 8.487 0.121 RESID 84 (S): N 121.587 121.587 120.812 0.775 RESID 84 (S): HA 4.009 4.009 3.608 0.401 RESID 84 (S): C 172.341 172.341 174.934 -2.593 RESID 84 (S): CA 59.451 59.451 60.077 -0.626 RESID 84 (S): CB 62.340 62.340 62.749 -0.409 RESID 84 (S): H 8.737 8.737 8.274 0.463 RESID 85 (G): N 114.678 114.678 115.278 -0.600 RESID 85 (G): C 172.501 172.501 175.346 -2.845 RESID 85 (G): CA 45.190 45.190 45.446 -0.256 RESID 85 (G): H 10.247 10.247 8.503 1.744 RESID 86 (T): N 117.468 117.468 115.475 1.993 RESID 86 (T): HA 4.026 4.026 4.104 -0.078 RESID 86 (T): C 172.415 172.415 175.708 -3.293 RESID 86 (T): CA 64.666 64.666 64.254 0.412 RESID 86 (T): CB 69.421 69.421 69.315 0.106 RESID 86 (T): H 8.398 8.398 8.112 0.286 RESID 87 (Y): N 123.120 123.120 121.541 1.579 RESID 87 (Y): HA 4.355 4.355 4.289 0.066 RESID 87 (Y): C 172.035 172.035 175.819 -3.784 RESID 87 (Y): CA 57.361 57.361 58.514 -1.153 RESID 87 (Y): CB 38.651 38.651 38.877 -0.226 RESID 87 (Y): H 8.869 8.869 8.316 0.553 RESID 88 (T): N 109.212 109.212 112.359 -3.147 RESID 88 (T): HA 4.304 4.304 4.368 -0.064 RESID 88 (T): C 172.134 172.134 174.690 -2.556 RESID 88 (T): CA 61.468 61.468 61.252 0.216 RESID 88 (T): CB 70.553 70.553 69.909 0.644 RESID 88 (T): H 7.339 7.339 8.097 -0.758 RESID 89 (E): N 122.460 122.460 122.317 0.143 RESID 89 (E): HA 4.058 4.058 3.851 0.207 RESID 89 (E): C 175.844 175.844 177.651 -1.807 RESID 89 (E): CA 59.853 59.853 58.513 1.341 RESID 89 (E): CB 29.322 29.322 29.840 -0.518 RESID 89 (E): H 8.819 8.819 8.539 0.281 RESID 90 (G): N 107.861 107.861 113.471 -5.610 RESID 90 (G): C 172.835 172.835 174.425 -1.590 RESID 90 (G): CA 46.411 46.411 45.410 1.001 RESID 90 (G): H 8.734 8.734 9.084 -0.350 RESID 91 (F): N 120.792 120.792 122.429 -1.637 RESID 91 (F): HA 3.691 3.691 4.465 -0.774 RESID 91 (F): C 173.756 173.756 175.386 -1.630 RESID 91 (F): CA 60.625 60.625 60.484 0.141 RESID 91 (F): CB 39.869 39.869 40.242 -0.374 RESID 91 (F): H 7.392 7.392 7.686 -0.294 RESID 92 (D): N 119.990 119.990 118.085 1.905 RESID 92 (D): HA 4.473 4.473 4.700 -0.227 RESID 92 (D): C 176.108 176.108 178.418 -2.310 RESID 92 (D): CA 57.792 57.792 57.394 0.398 RESID 92 (D): CB 40.222 40.222 40.483 -0.261 RESID 92 (D): H 8.339 8.339 8.242 0.097 RESID 93 (T): N 114.592 114.592 113.249 1.343 RESID 93 (T): HA 3.807 3.807 4.173 -0.366 RESID 93 (T): C 173.478 173.478 175.454 -1.976 RESID 93 (T): CA 66.000 66.000 64.786 1.214 RESID 93 (T): CB 68.763 68.763 68.454 0.309 RESID 93 (T): H 8.609 8.609 8.285 0.324 RESID 94 (V): N 118.669 118.669 121.287 -2.618 RESID 94 (V): HA 3.688 3.688 3.973 -0.285 RESID 94 (V): C 176.137 176.137 177.078 -0.941 RESID 94 (V): CA 64.692 64.692 65.240 -0.548 RESID 94 (V): CB 32.207 32.207 31.684 0.523 RESID 94 (V): H 6.772 6.772 7.316 -0.544 RESID 95 (A): N 123.356 123.356 122.362 0.994 RESID 95 (A): HA 3.128 3.128 3.764 -0.636 RESID 95 (A): C 177.254 177.254 177.896 -0.642 RESID 95 (A): CA 55.202 55.202 54.611 0.591 RESID 95 (A): CB 17.905 17.905 18.204 -0.299 RESID 95 (A): H 8.890 8.890 8.065 0.825 RESID 96 (F): N 111.667 111.667 112.937 -1.270 RESID 96 (F): HA 4.170 4.170 4.591 -0.421 RESID 96 (F): C 171.898 171.898 176.478 -4.580 RESID 96 (F): CA 61.633 61.633 58.841 2.792 RESID 96 (F): CB 36.448 36.448 39.093 -2.645 RESID 96 (F): H 8.431 8.431 7.799 0.632 RESID 97 (S): N 113.144 113.144 114.957 -1.813 RESID 97 (S): HA 4.635 4.635 4.525 0.110 RESID 97 (S): C 172.020 172.020 175.037 -3.017 RESID 97 (S): CA 58.521 58.521 59.523 -1.002 RESID 97 (S): CB 64.820 64.820 64.252 0.568 RESID 97 (S): H 7.348 7.348 7.718 -0.370 RESID 98 (L): N 121.390 121.390 121.672 -0.282 RESID 98 (L): HA 4.131 4.131 4.165 -0.034 RESID 98 (L): C 175.754 175.754 176.666 -0.912 RESID 98 (L): CA 55.059 55.059 55.348 -0.289 RESID 98 (L): CB 42.757 42.757 41.773 0.984 RESID 98 (L): H 6.790 6.790 7.876 -1.086 RESID 99 (K): N 124.409 124.409 119.002 5.407 RESID 99 (K): HA 4.245 4.245 4.306 -0.061 RESID 99 (K): C 173.517 173.517 176.402 -2.885 RESID 99 (K): CA 55.439 55.439 55.408 0.030 RESID 99 (K): CB 32.792 32.792 33.491 -0.699 RESID 99 (K): H 9.086 9.086 8.396 0.690 RESID 100 (S): N 115.642 115.642 115.573 0.069 RESID 100 (S): HA 3.294 3.294 4.115 -0.821 RESID 100 (S): C 172.722 172.722 175.777 -3.055 RESID 100 (S): CA 60.816 60.816 60.221 0.596 RESID 100 (S): CB 62.342 62.342 63.113 -0.771 RESID 100 (S): H 8.469 8.469 8.300 0.169 RESID 101 (G): N 114.871 114.871 113.796 1.075 RESID 101 (G): C 169.465 169.465 173.259 -3.794 RESID 101 (G): CA 45.415 45.415 45.593 -0.178 RESID 101 (G): H 8.486 8.486 8.737 -0.251 RESID 102 (E): N 119.387 119.387 117.838 1.549 RESID 102 (E): HA 4.742 4.742 4.911 -0.169 RESID 102 (E): C 171.675 171.675 174.563 -2.888 RESID 102 (E): CA 55.276 55.276 54.731 0.545 RESID 102 (E): CB 32.307 32.307 33.700 -1.393 RESID 102 (E): H 7.594 7.594 7.479 0.115 RESID 103 (V): N 119.700 119.700 117.489 2.211 RESID 103 (V): HA 4.836 4.836 4.783 0.053 RESID 103 (V): C 173.611 173.611 175.771 -2.160 RESID 103 (V): CA 58.953 58.953 59.537 -0.584 RESID 103 (V): CB 33.653 33.653 32.787 0.866 RESID 103 (V): H 7.884 7.884 8.428 -0.544 RESID 104 (S): N 123.705 123.705 120.206 3.499 RESID 104 (S): HA 4.045 4.045 4.496 -0.451 RESID 104 (S): C 170.420 170.420 174.738 -4.318 RESID 104 (S): CA 58.515 58.515 57.192 1.323 RESID 104 (S): CB 66.400 66.400 63.973 2.427 RESID 104 (S): H 9.056 9.056 8.584 0.472 RESID 105 (A): N 117.355 117.355 122.653 -5.298 RESID 105 (A): HA 4.395 4.395 4.347 0.048 RESID 105 (A): C 172.593 172.593 176.331 -3.738 RESID 105 (A): CA 51.112 51.112 51.239 -0.127 RESID 105 (A): CB 16.566 16.566 17.918 -1.352 RESID 105 (A): H 7.269 7.269 8.312 -1.043 RESID 106 (P): HA 4.684 4.684 4.329 0.355 RESID 106 (P): C 174.527 174.527 175.647 -1.120 RESID 106 (P): CA 63.191 63.191 62.595 0.596 RESID 106 (P): CB 30.197 30.197 30.698 -0.500 RESID 107 (V): N 124.996 124.996 124.879 0.117 RESID 107 (V): HA 4.410 4.410 4.039 0.371 RESID 107 (V): C 171.642 171.642 175.635 -3.993 RESID 107 (V): CA 60.030 60.030 63.088 -3.058 RESID 107 (V): CB 34.707 34.707 32.517 2.190 RESID 107 (V): H 8.969 8.969 7.974 0.995 RESID 108 (E): N 128.257 128.257 126.407 1.850 RESID 108 (E): HA 5.188 5.188 5.149 0.039 RESID 108 (E): C 173.786 173.786 175.953 -2.167 RESID 108 (E): CA 56.033 56.033 55.331 0.702 RESID 108 (E): CB 31.648 31.648 33.255 -1.607 RESID 108 (E): H 8.971 8.971 8.738 0.233 RESID 109 (T): N 115.774 115.774 119.076 -3.302 RESID 109 (T): HA 4.828 4.828 4.762 0.066 RESID 109 (T): C 173.458 173.458 174.181 -0.723 RESID 109 (T): CA 61.175 61.175 60.871 0.304 RESID 109 (T): CB 72.651 72.651 71.039 1.612 RESID 109 (T): H 9.378 9.378 8.811 0.567 RESID 110 (E): N 118.681 118.681 120.723 -2.042 RESID 110 (E): HA 4.354 4.354 4.102 0.252 RESID 110 (E): C 174.619 174.619 176.687 -2.068 RESID 110 (E): CA 58.130 58.130 58.960 -0.830 RESID 110 (E): CB 28.500 28.500 29.681 -1.181 RESID 110 (E): H 9.445 9.445 8.851 0.594 RESID 111 (L): N 118.396 118.396 116.577 1.819 RESID 111 (L): HA 4.235 4.235 4.412 -0.177 RESID 111 (L): C 173.650 173.650 176.592 -2.942 RESID 111 (L): CA 55.074 55.074 56.069 -0.995 RESID 111 (L): CB 41.376 41.376 42.811 -1.435 RESID 111 (L): H 8.849 8.849 7.984 0.865 RESID 112 (G): N 103.523 103.523 101.122 2.401 RESID 112 (G): C 166.641 166.641 172.282 -5.641 RESID 112 (G): CA 43.820 43.820 44.963 -1.143 RESID 112 (G): H 7.437 7.437 7.623 -0.186 RESID 113 (V): N 121.766 121.766 121.922 -0.156 RESID 113 (V): HA 4.636 4.636 4.934 -0.298 RESID 113 (V): C 171.516 171.516 175.571 -4.055 RESID 113 (V): CA 61.125 61.125 61.459 -0.334 RESID 113 (V): CB 32.510 32.510 31.710 0.800 RESID 113 (V): H 8.870 8.870 7.853 1.017 RESID 114 (H): N 125.383 125.383 127.345 -1.962 RESID 114 (H): HA 5.669 5.669 5.622 0.047 RESID 114 (H): C 174.524 174.524 173.872 0.652 RESID 114 (H): CA 53.960 53.960 54.301 -0.341 RESID 114 (H): CB 30.978 30.978 33.426 -2.448 RESID 114 (H): H 9.850 9.850 9.346 0.504 RESID 115 (L): N 117.609 117.609 123.133 -5.524 RESID 115 (L): HA 4.330 4.330 4.654 -0.324 RESID 115 (L): C 172.779 172.779 175.075 -2.296 RESID 115 (L): CA 54.545 54.545 54.554 -0.010 RESID 115 (L): CB 43.651 43.651 44.358 -0.706 RESID 115 (L): H 8.459 8.459 8.318 0.141 RESID 116 (I): N 124.233 124.233 124.922 -0.689 RESID 116 (I): HA 4.391 4.391 4.830 -0.440 RESID 116 (I): C 169.528 169.528 174.152 -4.624 RESID 116 (I): CA 60.408 60.408 59.239 1.169 RESID 116 (I): CB 40.360 40.360 39.499 0.861 RESID 116 (I): H 8.597 8.597 7.987 0.610 RESID 117 (Y): N 126.661 126.661 121.512 5.149 RESID 117 (Y): HA 5.020 5.020 4.942 0.078 RESID 117 (Y): C 171.915 171.915 172.621 -0.706 RESID 117 (Y): CA 54.073 54.073 55.475 -1.402 RESID 117 (Y): CB 40.842 40.842 41.146 -0.304 RESID 117 (Y): H 8.646 8.646 7.648 0.998 RESID 118 (R): N 126.514 126.514 123.842 2.672 RESID 118 (R): HA 4.686 4.686 4.365 0.321 RESID 118 (R): C 171.048 171.048 174.085 -3.037 RESID 118 (R): CA 54.269 54.269 55.077 -0.808 RESID 118 (R): CB 30.628 30.628 31.096 -0.468 RESID 118 (R): H 7.162 7.162 7.998 -0.836 RESID 119 (V): N 124.856 124.856 124.313 0.543 RESID 119 (V): HA 3.446 3.446 4.126 -0.680 RESID 119 (V): C 171.576 171.576 175.007 -3.431 RESID 119 (V): CA 62.315 62.315 59.261 3.054 RESID 119 (V): CB 32.676 32.676 35.978 -3.302 RESID 119 (V): H 7.418 7.418 8.013 -0.595 N HA C CA CB H RESID 3 (E): 0.246 -0.060 -2.103 -0.259 -0.293 -0.550 RESID 4 (R): -2.600 -0.140 -3.456 0.253 2.077 -0.369 RESID 5 (H): 1.440 0.736 -1.923 -2.146 -1.017 0.429 RESID 6 (F): 2.468 1.771 -0.722 0.467 4.407 -0.433 RESID 7 (Y): 2.728 0.467 -0.810 -0.707 2.613 1.052 RESID 8 (H): -0.885 0.255 -2.590 1.348 2.026 0.860 RESID 9 (V): 2.160 -0.386 -3.982 0.431 0.683 0.825 RESID 10 (L): -4.005 -0.451 -3.430 -1.194 2.524 -1.296 RESID 11 (V): 2.454 -0.405 -0.541 0.817 -1.737 0.775 RESID 12 (K): -5.638 -0.296 -4.113 0.164 0.544 0.387 RESID 13 (H): -5.616 -0.315 -2.088 -1.328 1.300 -1.687 RESID 14 (K): -5.072 0.087 -3.558 0.501 0.151 0.949 RESID 15 (D): 0.927 0.504 -2.981 0.838 0.560 1.785 RESID 16 (V): -2.567 0.308 -3.682 -0.883 -1.020 -0.618 RESID 17 (R): 0.084 -0.129 -2.089 -0.054 -0.772 -0.132 RESID 18 (R): 0.463 -0.085 -3.033 -0.765 0.109 -0.017 RESID 19 (P): ----- -0.395 -5.451 -1.006 -4.427 ----- RESID 20 (S): 4.372 0.858 -2.625 -1.513 1.065 0.799 RESID 21 (S): -0.734 -0.188 0.034 0.962 -0.034 0.545 RESID 22 (L): 0.503 0.046 -2.900 0.865 2.102 -0.248 RESID 23 (A): 1.188 -0.500 0.134 0.594 -1.234 0.178 RESID 24 (P): ----- 0.023 -1.270 0.220 -0.470 ----- RESID 25 (R): -4.164 -0.389 -3.438 1.348 -0.449 -0.495 RESID 26 (N): 2.102 -0.066 -2.533 -0.192 -2.143 -0.773 RESID 27 (K): 1.435 -0.551 -2.304 0.554 0.506 -1.246 RESID 28 (G): 3.285 ----- -2.000 -0.478 ----- 0.529 RESID 29 (E): 1.847 -0.416 -1.985 1.946 -0.507 0.381 RESID 30 (K): 3.384 -0.467 -2.072 2.555 -3.157 0.161 RESID 31 (I): 3.443 -0.136 -2.713 -2.538 -4.032 -0.212 RESID 32 (T): -1.365 -0.029 -2.585 -0.105 0.098 0.295 RESID 33 (R): 1.241 0.158 -5.120 -0.616 -1.028 -0.779 RESID 34 (S): 4.212 -0.542 -3.478 0.186 0.268 0.575 RESID 35 (R): 1.252 -0.591 -3.310 0.609 0.084 0.176 RESID 36 (A): -0.232 -0.219 -2.244 0.209 -0.135 -0.363 RESID 37 (D): -0.892 -0.136 -1.560 -0.216 -0.511 -0.083 RESID 38 (A): 1.653 -0.063 -3.835 0.002 -0.373 0.728 RESID 39 (I): 1.117 -0.036 -2.803 -0.985 -0.310 -0.104 RESID 40 (N): -0.257 -0.126 -2.132 0.034 -0.933 0.560 RESID 41 (L): 1.394 0.473 -2.388 -0.149 0.341 0.363 RESID 42 (A): 0.762 0.097 -3.156 0.052 -0.462 0.417 RESID 43 (Q): -2.852 -0.024 -2.343 0.126 -0.864 0.680 RESID 44 (A): 2.358 0.075 -1.089 0.176 -1.243 0.314 RESID 45 (I): 1.989 -0.337 -2.135 -0.150 -0.505 -0.026 RESID 46 (L): -0.366 -0.076 0.215 -0.329 0.497 -0.135 RESID 47 (A): 1.941 -0.182 -2.254 0.550 -0.432 0.995 RESID 48 (Q): -0.567 -0.246 -3.363 -0.075 -0.765 -0.620 RESID 49 (H): 0.897 0.165 -1.804 1.327 1.189 -0.286 RESID 50 (K): -3.367 -0.037 -2.726 1.270 0.703 -0.163 RESID 51 (E): -2.137 0.214 -1.941 -0.126 0.224 0.255 RESID 52 (R): 1.278 0.095 -0.761 -0.020 -0.954 -0.310 RESID 53 (K): 2.684 -0.195 -0.599 0.415 0.553 0.407 RESID 54 (T): -5.697 -0.012 -1.680 -1.883 -0.878 -0.157 RESID 55 (W): -2.820 0.094 -1.291 -1.506 0.806 0.985 RESID 56 (S): 3.500 -0.009 -3.564 -0.995 0.549 0.584 RESID 57 (L): 0.674 -1.082 -2.996 0.461 -0.830 0.156 RESID 58 (D): -2.345 -0.386 -1.055 0.252 -0.608 -0.314 RESID 59 (E): -0.659 -0.416 -1.288 -0.434 0.100 -0.425 RESID 60 (F): 1.031 0.020 -3.392 0.786 -0.113 0.281 RESID 61 (V): 3.083 -0.233 -2.683 0.173 0.463 1.166 RESID 62 (Q): -1.275 -0.403 -5.307 0.828 -0.465 -0.296 RESID 63 (V): -4.411 0.432 -1.422 0.869 -0.689 -0.559 RESID 64 (V): 2.201 -0.273 -0.960 0.203 -0.297 -0.301 RESID 65 (R): -0.012 -0.301 -0.887 1.478 0.127 1.182 RESID 66 (D): -2.291 -0.026 -0.156 1.411 1.242 -0.498 RESID 67 (F): -4.096 0.095 -1.507 1.303 1.812 0.982 RESID 68 (S): -6.499 0.013 -0.192 -0.900 1.867 0.673 RESID 69 (E): -2.436 0.050 -3.126 0.165 -0.702 0.840 RESID 70 (C): 5.644 -0.606 -3.129 1.816 -1.464 -0.650 RESID 71 (G): 10.185 ----- -1.666 0.674 ----- 0.007 RESID 72 (S): 8.536 -0.190 0.514 3.031 0.269 2.411 RESID 73 (A): 3.634 -0.085 -2.504 0.005 0.050 0.371 RESID 74 (K): 1.372 0.085 -4.063 0.344 -0.025 0.359 RESID 75 (R): 1.801 0.154 -1.986 -1.024 -1.024 -0.349 RESID 76 (D): -1.546 0.047 -6.365 1.519 1.009 -0.979 RESID 77 (G): -3.748 ----- -2.460 10.787 ----- 0.141 RESID 78 (D): -0.513 -1.862 -2.208 0.572 -0.348 -0.831 RESID 79 (L): 2.942 -0.337 -2.160 -0.526 -0.442 0.575 RESID 80 (G): -0.705 ----- -4.315 0.616 ----- 0.393 RESID 81 (M): -0.601 0.318 -2.168 -3.093 -1.959 -0.107 RESID 82 (V): 9.508 -0.380 -2.305 1.964 0.481 0.528 RESID 83 (E): 1.919 -0.064 -0.715 -0.213 -1.822 0.121 RESID 84 (S): 0.775 0.401 -2.593 -0.626 -0.409 0.463 RESID 85 (G): -0.600 ----- -2.845 -0.256 ----- 1.744 RESID 86 (T): 1.993 -0.078 -3.293 0.412 0.106 0.286 RESID 87 (Y): 1.579 0.066 -3.784 -1.153 -0.226 0.553 RESID 88 (T): -3.147 -0.064 -2.556 0.216 0.644 -0.758 RESID 89 (E): 0.143 0.207 -1.807 1.341 -0.518 0.281 RESID 90 (G): -5.610 ----- -1.590 1.001 ----- -0.350 RESID 91 (F): -1.637 -0.774 -1.630 0.141 -0.374 -0.294 RESID 92 (D): 1.905 -0.227 -2.310 0.398 -0.261 0.097 RESID 93 (T): 1.343 -0.366 -1.976 1.214 0.309 0.324 RESID 94 (V): -2.618 -0.285 -0.941 -0.548 0.523 -0.544 RESID 95 (A): 0.994 -0.636 -0.642 0.591 -0.299 0.825 RESID 96 (F): -1.270 -0.421 -4.580 2.792 -2.645 0.632 RESID 97 (S): -1.813 0.110 -3.017 -1.002 0.568 -0.370 RESID 98 (L): -0.282 -0.034 -0.912 -0.289 0.984 -1.086 RESID 99 (K): 5.407 -0.061 -2.885 0.030 -0.699 0.690 RESID 100 (S): 0.069 -0.821 -3.055 0.596 -0.771 0.169 RESID 101 (G): 1.075 ----- -3.794 -0.178 ----- -0.251 RESID 102 (E): 1.549 -0.169 -2.888 0.545 -1.393 0.115 RESID 103 (V): 2.211 0.053 -2.160 -0.584 0.866 -0.544 RESID 104 (S): 3.499 -0.451 -4.318 1.323 2.427 0.472 RESID 105 (A): -5.298 0.048 -3.738 -0.127 -1.352 -1.043 RESID 106 (P): ----- 0.355 -1.120 0.596 -0.500 ----- RESID 107 (V): 0.117 0.371 -3.993 -3.058 2.190 0.995 RESID 108 (E): 1.850 0.039 -2.167 0.702 -1.607 0.233 RESID 109 (T): -3.302 0.066 -0.723 0.304 1.612 0.567 RESID 110 (E): -2.042 0.252 -2.068 -0.830 -1.181 0.594 RESID 111 (L): 1.819 -0.177 -2.942 -0.995 -1.435 0.865 RESID 112 (G): 2.401 ----- -5.641 -1.143 ----- -0.186 RESID 113 (V): -0.156 -0.298 -4.055 -0.334 0.800 1.017 RESID 114 (H): -1.962 0.047 0.652 -0.341 -2.448 0.504 RESID 115 (L): -5.524 -0.324 -2.296 -0.010 -0.706 0.141 RESID 116 (I): -0.689 -0.440 -4.624 1.169 0.861 0.610 RESID 117 (Y): 5.149 0.078 -0.706 -1.402 -0.304 0.998 RESID 118 (R): 2.672 0.321 -3.037 -0.808 -0.468 -0.836 RESID 119 (V): 0.543 -0.680 -3.431 3.054 -3.302 -0.595 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 115 Average Difference: -0.278 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 118 Average Difference: 0.095 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 2.755 ppm Count: 118 Average Difference: 2.415 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 118 Average Difference: -0.206 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 110 Average Difference: 0.175 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 115 Average Difference: -0.146 +/- 0.672 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 113.529 1.456 RESID 2 (T): HA 4.233 4.233 4.609 -0.376 RESID 2 (T): C 170.697 170.697 172.957 -2.260 RESID 2 (T): CA 61.775 61.775 61.312 0.463 RESID 2 (T): CB 69.429 69.429 71.332 -1.903 RESID 2 (T): H 8.140 8.140 8.149 -0.009 RESID 3 (E): N 121.736 121.736 121.262 0.474 RESID 3 (E): HA 5.206 5.206 5.204 0.002 RESID 3 (E): C 173.028 173.028 175.747 -2.719 RESID 3 (E): CA 54.900 54.900 55.128 -0.228 RESID 3 (E): CB 31.659 31.659 31.387 0.272 RESID 3 (E): H 8.108 8.108 8.591 -0.483 RESID 4 (R): N 120.713 120.713 123.081 -2.368 RESID 4 (R): HA 4.360 4.360 4.548 -0.188 RESID 4 (R): C 170.103 170.103 173.771 -3.668 RESID 4 (R): CA 53.816 53.816 53.740 0.076 RESID 4 (R): CB 35.162 35.162 33.384 1.778 RESID 4 (R): H 8.309 8.309 8.809 -0.500 RESID 5 (H): N 121.423 121.423 116.222 5.201 RESID 5 (H): HA 5.197 5.197 4.578 0.619 RESID 5 (H): C 170.917 170.917 173.134 -2.217 RESID 5 (H): CA 52.151 52.151 54.225 -2.074 RESID 5 (H): CB 29.920 29.920 30.459 -0.539 RESID 5 (H): H 8.591 8.591 7.751 0.840 RESID 6 (F): N 122.961 122.961 118.788 4.173 RESID 6 (F): HA 6.042 6.042 4.437 1.605 RESID 6 (F): C 171.599 171.599 172.986 -1.387 RESID 6 (F): CA 55.284 55.284 54.698 0.586 RESID 6 (F): CB 43.276 43.276 39.841 3.435 RESID 6 (F): H 7.523 7.523 7.793 -0.270 RESID 7 (Y): N 119.822 119.822 116.989 2.833 RESID 7 (Y): HA 5.692 5.692 5.161 0.531 RESID 7 (Y): C 173.785 173.785 174.586 -0.801 RESID 7 (Y): CA 55.865 55.865 56.609 -0.744 RESID 7 (Y): CB 44.067 44.067 41.258 2.809 RESID 7 (Y): H 9.313 9.313 8.075 1.238 RESID 8 (H): N 114.648 114.648 115.999 -1.351 RESID 8 (H): HA 6.178 6.178 5.889 0.289 RESID 8 (H): C 170.959 170.959 173.932 -2.973 RESID 8 (H): CA 54.875 54.875 53.349 1.526 RESID 8 (H): CB 36.453 36.453 34.175 2.278 RESID 8 (H): H 9.369 9.369 8.614 0.755 RESID 9 (V): N 120.650 120.650 119.013 1.637 RESID 9 (V): HA 3.561 3.561 3.980 -0.419 RESID 9 (V): C 170.078 170.078 173.963 -3.885 RESID 9 (V): CA 61.367 61.367 61.272 0.095 RESID 9 (V): CB 34.926 34.926 33.365 1.561 RESID 9 (V): H 8.936 8.936 8.222 0.714 RESID 10 (L): N 125.870 125.870 129.840 -3.970 RESID 10 (L): HA 4.614 4.614 4.740 -0.126 RESID 10 (L): C 171.186 171.186 174.716 -3.530 RESID 10 (L): CA 52.217 52.217 53.615 -1.398 RESID 10 (L): CB 46.523 46.523 43.371 3.152 RESID 10 (L): H 7.452 7.452 8.663 -1.211 RESID 11 (V): N 128.355 128.355 125.766 2.589 RESID 11 (V): HA 4.086 4.086 4.499 -0.413 RESID 11 (V): C 173.155 173.155 173.815 -0.660 RESID 11 (V): CA 61.124 61.124 60.848 0.276 RESID 11 (V): CB 32.522 32.522 32.964 -0.442 RESID 11 (V): H 9.422 9.422 8.403 1.019 RESID 12 (K): N 123.610 123.610 129.678 -6.068 RESID 12 (K): HA 4.215 4.215 4.504 -0.289 RESID 12 (K): C 170.645 170.645 175.118 -4.473 RESID 12 (K): CA 56.259 56.259 56.079 0.180 RESID 12 (K): CB 34.702 34.702 34.025 0.677 RESID 12 (K): H 9.071 9.071 8.689 0.382 RESID 13 (H): N 110.414 110.414 114.583 -4.169 RESID 13 (H): HA 4.396 4.396 4.711 -0.315 RESID 13 (H): C 172.651 172.651 174.548 -1.897 RESID 13 (H): CA 54.368 54.368 55.357 -0.989 RESID 13 (H): CB 33.731 33.731 32.082 1.649 RESID 13 (H): H 6.186 6.186 7.985 -1.799 RESID 14 (K): N 115.373 115.373 121.571 -6.198 RESID 14 (K): HA 4.074 4.074 4.027 0.047 RESID 14 (K): C 172.860 172.860 176.748 -3.888 RESID 14 (K): CA 58.131 58.131 56.521 1.610 RESID 14 (K): CB 32.074 32.074 31.855 0.219 RESID 14 (K): H 9.074 9.074 8.197 0.877 RESID 15 (D): N 119.786 119.786 118.150 1.636 RESID 15 (D): HA 5.117 5.117 4.522 0.595 RESID 15 (D): C 173.969 173.969 176.918 -2.949 RESID 15 (D): CA 54.644 54.644 54.196 0.448 RESID 15 (D): CB 41.772 41.772 41.438 0.334 RESID 15 (D): H 8.951 8.951 7.163 1.788 RESID 16 (V): N 113.297 113.297 116.927 -3.630 RESID 16 (V): HA 4.353 4.353 4.104 0.249 RESID 16 (V): C 172.635 172.635 175.943 -3.308 RESID 16 (V): CA 60.510 60.510 61.255 -0.745 RESID 16 (V): CB 31.450 31.450 32.403 -0.953 RESID 16 (V): H 6.826 6.826 7.360 -0.534 RESID 17 (R): N 119.898 119.898 120.442 -0.544 RESID 17 (R): HA 3.990 3.990 4.137 -0.147 RESID 17 (R): C 174.690 174.690 176.463 -1.773 RESID 17 (R): CA 58.501 58.501 57.942 0.559 RESID 17 (R): CB 29.664 29.664 30.618 -0.954 RESID 17 (R): H 8.305 8.305 8.523 -0.218 RESID 18 (R): N 116.580 116.580 115.973 0.607 RESID 18 (R): HA 4.643 4.643 4.707 -0.064 RESID 18 (R): C 171.330 171.330 174.318 -2.988 RESID 18 (R): CA 53.059 53.059 53.661 -0.602 RESID 18 (R): CB 29.538 29.538 29.226 0.312 RESID 18 (R): H 8.304 8.304 8.348 -0.044 RESID 19 (P): HA 4.177 4.177 4.402 -0.225 RESID 19 (P): C 171.575 171.575 176.828 -5.253 RESID 19 (P): CA 62.693 62.693 63.818 -1.125 RESID 19 (P): CB 27.756 27.756 32.218 -4.462 RESID 20 (S): N 119.112 119.112 113.716 5.396 RESID 20 (S): HA 5.172 5.172 4.523 0.649 RESID 20 (S): C 171.036 171.036 174.575 -3.539 RESID 20 (S): CA 56.630 56.630 57.164 -0.534 RESID 20 (S): CB 65.310 65.310 64.350 0.960 RESID 20 (S): H 8.587 8.587 7.967 0.620 RESID 21 (S): N 116.758 116.758 118.663 -1.905 RESID 21 (S): HA 4.448 4.448 4.566 -0.118 RESID 21 (S): C 173.204 173.204 173.285 -0.081 RESID 21 (S): CA 57.984 57.984 57.856 0.128 RESID 21 (S): CB 63.579 63.579 63.258 0.320 RESID 21 (S): H 9.000 9.000 8.411 0.589 RESID 22 (L): N 129.332 129.332 126.693 2.639 RESID 22 (L): HA 4.560 4.560 4.450 0.110 RESID 22 (L): C 172.591 172.591 175.871 -3.280 RESID 22 (L): CA 53.332 53.332 52.428 0.904 RESID 22 (L): CB 41.996 41.996 39.698 2.298 RESID 22 (L): H 8.292 8.292 8.169 0.123 RESID 23 (A): N 125.266 125.266 124.827 0.439 RESID 23 (A): HA 4.174 4.174 4.866 -0.692 RESID 23 (A): C 176.009 176.009 175.452 0.557 RESID 23 (A): CA 50.357 50.357 49.475 0.882 RESID 23 (A): CB 18.298 18.298 20.119 -1.821 RESID 23 (A): H 7.521 7.521 7.336 0.185 RESID 24 (P): HA 4.406 4.406 4.384 0.022 RESID 24 (P): C 175.951 175.951 176.745 -0.794 RESID 24 (P): CA 64.918 64.918 64.626 0.292 RESID 24 (P): CB 31.480 31.480 32.066 -0.586 RESID 25 (R): N 113.570 113.570 118.380 -4.810 RESID 25 (R): HA 3.997 3.997 4.370 -0.373 RESID 25 (R): C 173.076 173.076 176.647 -3.571 RESID 25 (R): CA 57.993 57.993 56.905 1.088 RESID 25 (R): CB 29.623 29.623 29.956 -0.333 RESID 25 (R): H 7.997 7.997 8.392 -0.395 RESID 26 (N): N 118.698 118.698 115.859 2.839 RESID 26 (N): HA 4.684 4.684 4.743 -0.059 RESID 26 (N): C 171.211 171.211 173.817 -2.606 RESID 26 (N): CA 51.481 51.481 52.214 -0.733 RESID 26 (N): CB 36.343 36.343 39.252 -2.909 RESID 26 (N): H 7.314 7.314 8.037 -0.723 RESID 27 (K): N 122.069 122.069 120.979 1.090 RESID 27 (K): HA 3.545 3.545 4.106 -0.561 RESID 27 (K): C 175.308 175.308 177.576 -2.268 RESID 27 (K): CA 58.932 58.932 58.597 0.335 RESID 27 (K): CB 32.223 32.223 31.903 0.320 RESID 27 (K): H 6.739 6.739 8.103 -1.364 RESID 28 (G): N 115.186 115.186 112.612 2.574 RESID 28 (G): C 172.044 172.044 173.582 -1.538 RESID 28 (G): CA 44.167 44.167 44.623 -0.456 RESID 28 (G): H 9.170 9.170 8.565 0.605 RESID 29 (E): N 123.612 123.612 121.485 2.127 RESID 29 (E): HA 3.988 3.988 4.400 -0.412 RESID 29 (E): C 173.511 173.511 175.114 -1.603 RESID 29 (E): CA 57.456 57.456 56.043 1.413 RESID 29 (E): CB 29.848 29.848 31.135 -1.287 RESID 29 (E): H 8.247 8.247 7.908 0.339 RESID 30 (K): N 127.143 127.143 123.924 3.219 RESID 30 (K): HA 4.136 4.136 4.491 -0.355 RESID 30 (K): C 173.356 173.356 175.227 -1.871 RESID 30 (K): CA 57.006 57.006 55.371 1.635 RESID 30 (K): CB 32.352 32.352 35.389 -3.037 RESID 30 (K): H 8.580 8.580 8.274 0.306 RESID 31 (I): N 125.431 125.431 121.625 3.806 RESID 31 (I): HA 4.126 4.126 4.368 -0.242 RESID 31 (I): C 172.968 172.968 175.593 -2.625 RESID 31 (I): CA 58.365 58.365 61.039 -2.674 RESID 31 (I): CB 35.846 35.846 40.107 -4.261 RESID 31 (I): H 8.136 8.136 8.503 -0.367 RESID 32 (T): N 116.000 116.000 120.527 -4.527 RESID 32 (T): HA 4.391 4.391 4.496 -0.105 RESID 32 (T): C 172.242 172.242 174.097 -1.855 RESID 32 (T): CA 60.626 60.626 61.856 -1.230 RESID 32 (T): CB 69.692 69.692 69.303 0.389 RESID 32 (T): H 8.501 8.501 8.171 0.330 RESID 33 (R): N 122.696 122.696 121.778 0.918 RESID 33 (R): HA 4.516 4.516 4.463 0.053 RESID 33 (R): C 171.016 171.016 175.621 -4.605 RESID 33 (R): CA 55.200 55.200 55.435 -0.235 RESID 33 (R): CB 29.990 29.990 31.488 -1.498 RESID 33 (R): H 7.156 7.156 7.822 -0.666 RESID 34 (S): N 117.773 117.773 114.033 3.740 RESID 34 (S): HA 4.536 4.536 5.046 -0.510 RESID 34 (S): C 172.654 172.654 176.340 -3.686 RESID 34 (S): CA 57.072 57.072 57.272 -0.200 RESID 34 (S): CB 65.763 65.763 65.405 0.358 RESID 34 (S): H 9.144 9.144 8.508 0.636 RESID 35 (R): N 122.568 122.568 120.243 2.325 RESID 35 (R): HA 3.362 3.362 4.069 -0.707 RESID 35 (R): C 174.904 174.904 177.807 -2.903 RESID 35 (R): CA 60.234 60.234 59.175 1.059 RESID 35 (R): CB 29.363 29.363 29.262 0.102 RESID 35 (R): H 8.904 8.904 8.898 0.006 RESID 36 (A): N 120.049 120.049 120.397 -0.348 RESID 36 (A): HA 3.861 3.861 4.090 -0.229 RESID 36 (A): C 177.495 177.495 179.592 -2.097 RESID 36 (A): CA 54.849 54.849 54.581 0.268 RESID 36 (A): CB 17.598 17.598 17.715 -0.117 RESID 36 (A): H 8.120 8.120 8.488 -0.368 RESID 37 (D): N 118.222 118.222 118.701 -0.479 RESID 37 (D): HA 4.313 4.313 4.478 -0.165 RESID 37 (D): C 176.547 176.547 177.952 -1.405 RESID 37 (D): CA 56.653 56.653 56.884 -0.231 RESID 37 (D): CB 40.656 40.656 41.340 -0.684 RESID 37 (D): H 7.877 7.877 7.826 0.051 RESID 38 (A): N 124.726 124.726 123.322 1.404 RESID 38 (A): HA 3.928 3.928 4.009 -0.081 RESID 38 (A): C 175.791 175.791 179.577 -3.786 RESID 38 (A): CA 55.163 55.163 55.196 -0.033 RESID 38 (A): CB 18.040 18.040 18.409 -0.369 RESID 38 (A): H 8.269 8.269 7.359 0.910 RESID 39 (I): N 119.010 119.010 117.551 1.459 RESID 39 (I): HA 3.476 3.476 3.536 -0.060 RESID 39 (I): C 175.129 175.129 178.018 -2.889 RESID 39 (I): CA 65.121 65.121 66.026 -0.905 RESID 39 (I): CB 37.411 37.411 37.739 -0.328 RESID 39 (I): H 7.974 7.974 8.009 -0.035 RESID 40 (N): N 117.393 117.393 117.725 -0.332 RESID 40 (N): HA 4.332 4.332 4.478 -0.146 RESID 40 (N): C 175.608 175.608 177.655 -2.047 RESID 40 (N): CA 55.865 55.865 55.825 0.040 RESID 40 (N): CB 37.589 37.589 38.599 -1.010 RESID 40 (N): H 8.122 8.122 7.528 0.594 RESID 41 (L): N 123.846 123.846 122.353 1.493 RESID 41 (L): HA 4.127 4.127 3.670 0.457 RESID 41 (L): C 175.147 175.147 177.469 -2.322 RESID 41 (L): CA 57.816 57.816 57.964 -0.148 RESID 41 (L): CB 41.589 41.589 41.223 0.366 RESID 41 (L): H 8.220 8.220 7.858 0.362 RESID 42 (A): N 120.677 120.677 119.716 0.961 RESID 42 (A): HA 3.763 3.763 3.693 0.070 RESID 42 (A): C 176.512 176.512 179.712 -3.200 RESID 42 (A): CA 55.411 55.411 55.317 0.094 RESID 42 (A): CB 17.619 17.619 18.123 -0.504 RESID 42 (A): H 7.959 7.959 7.527 0.432 RESID 43 (Q): N 114.196 114.196 117.026 -2.830 RESID 43 (Q): HA 3.963 3.963 4.012 -0.049 RESID 43 (Q): C 176.189 176.189 178.495 -2.306 RESID 43 (Q): CA 58.629 58.629 58.437 0.192 RESID 43 (Q): CB 27.777 27.777 28.630 -0.853 RESID 43 (Q): H 8.275 8.275 7.621 0.654 RESID 44 (A): N 124.632 124.632 122.420 2.212 RESID 44 (A): HA 4.092 4.092 4.025 0.067 RESID 44 (A): C 178.108 178.108 179.229 -1.121 RESID 44 (A): CA 54.752 54.752 54.642 0.110 RESID 44 (A): CB 17.241 17.241 18.494 -1.253 RESID 44 (A): H 8.134 8.134 7.803 0.331 RESID 45 (I): N 120.659 120.659 118.596 2.063 RESID 45 (I): HA 3.323 3.323 3.675 -0.352 RESID 45 (I): C 176.240 176.240 178.435 -2.195 RESID 45 (I): CA 65.254 65.254 65.441 -0.187 RESID 45 (I): CB 37.531 37.531 37.996 -0.465 RESID 45 (I): H 7.970 7.970 8.003 -0.033 RESID 46 (L): N 117.950 117.950 118.219 -0.269 RESID 46 (L): HA 4.223 4.223 4.342 -0.119 RESID 46 (L): C 177.868 177.868 177.681 0.187 RESID 46 (L): CA 57.585 57.585 57.885 -0.300 RESID 46 (L): CB 41.627 41.627 41.074 0.553 RESID 46 (L): H 7.360 7.360 7.544 -0.184 RESID 47 (A): N 120.942 120.942 118.982 1.960 RESID 47 (A): HA 4.072 4.072 4.337 -0.265 RESID 47 (A): C 176.501 176.501 179.315 -2.814 RESID 47 (A): CA 53.869 53.869 53.231 0.638 RESID 47 (A): CB 17.600 17.600 17.994 -0.394 RESID 47 (A): H 8.135 8.135 7.156 0.979 RESID 48 (Q): N 116.773 116.773 118.228 -1.455 RESID 48 (Q): HA 3.947 3.947 4.189 -0.242 RESID 48 (Q): C 173.703 173.703 176.869 -3.166 RESID 48 (Q): CA 57.455 57.455 57.635 -0.180 RESID 48 (Q): CB 27.999 27.999 28.715 -0.716 RESID 48 (Q): H 7.615 7.615 8.171 -0.556 RESID 49 (H): N 116.736 116.736 115.704 1.032 RESID 49 (H): HA 4.686 4.686 4.515 0.171 RESID 49 (H): C 172.191 172.191 174.004 -1.813 RESID 49 (H): CA 53.597 53.597 52.275 1.322 RESID 49 (H): CB 28.298 28.298 27.123 1.175 RESID 49 (H): H 7.373 7.373 7.670 -0.297 RESID 50 (K): N 119.417 119.417 122.900 -3.483 RESID 50 (K): HA 4.048 4.048 4.072 -0.024 RESID 50 (K): C 174.041 174.041 176.734 -2.693 RESID 50 (K): CA 58.207 58.207 56.887 1.320 RESID 50 (K): CB 31.869 31.869 31.085 0.784 RESID 50 (K): H 7.494 7.494 7.645 -0.151 RESID 51 (E): N 117.754 117.754 118.543 -0.789 RESID 51 (E): HA 4.097 4.097 3.915 0.182 RESID 51 (E): C 173.337 173.337 175.419 -2.082 RESID 51 (E): CA 57.273 57.273 57.292 -0.019 RESID 51 (E): CB 28.391 28.391 27.794 0.597 RESID 51 (E): H 8.916 8.916 8.446 0.470 RESID 52 (R): N 118.808 118.808 116.609 2.199 RESID 52 (R): HA 4.511 4.511 4.367 0.144 RESID 52 (R): C 172.824 172.824 173.455 -0.631 RESID 52 (R): CA 55.657 55.657 55.314 0.343 RESID 52 (R): CB 31.484 31.484 32.034 -0.550 RESID 52 (R): H 7.708 7.708 7.783 -0.075 RESID 53 (K): N 121.953 121.953 118.820 3.133 RESID 53 (K): HA 4.502 4.502 4.705 -0.203 RESID 53 (K): C 173.892 173.892 174.555 -0.663 RESID 53 (K): CA 56.580 56.580 56.192 0.388 RESID 53 (K): CB 32.659 32.659 33.183 -0.524 RESID 53 (K): H 8.698 8.698 8.312 0.386 RESID 54 (T): N 109.590 109.590 114.698 -5.108 RESID 54 (T): HA 4.925 4.925 5.184 -0.259 RESID 54 (T): C 171.619 171.619 173.710 -2.091 RESID 54 (T): CA 59.929 59.929 62.032 -2.103 RESID 54 (T): CB 70.010 70.010 70.731 -0.721 RESID 54 (T): H 7.485 7.485 7.672 -0.187 RESID 55 (W): N 125.280 125.280 127.285 -2.005 RESID 55 (W): HA 4.994 4.994 4.898 0.096 RESID 55 (W): C 174.476 174.476 175.755 -1.279 RESID 55 (W): CA 55.069 55.069 56.501 -1.431 RESID 55 (W): CB 31.112 31.112 30.822 0.290 RESID 55 (W): H 9.334 9.334 8.184 1.150 RESID 56 (S): N 122.007 122.007 117.170 4.837 RESID 56 (S): HA 4.681 4.681 4.838 -0.157 RESID 56 (S): C 172.033 172.033 174.895 -2.862 RESID 56 (S): CA 56.530 56.530 56.810 -0.280 RESID 56 (S): CB 65.129 65.129 65.406 -0.277 RESID 56 (S): H 9.350 9.350 8.552 0.798 RESID 57 (L): N 123.899 123.899 123.460 0.439 RESID 57 (L): HA 3.895 3.895 4.978 -1.083 RESID 57 (L): C 175.734 175.734 178.707 -2.973 RESID 57 (L): CA 58.307 58.307 57.363 0.944 RESID 57 (L): CB 40.951 40.951 42.306 -1.355 RESID 57 (L): H 8.828 8.828 8.874 -0.046 RESID 58 (D): N 115.249 115.249 117.389 -2.140 RESID 58 (D): HA 4.183 4.183 4.591 -0.408 RESID 58 (D): C 176.605 176.605 177.565 -0.960 RESID 58 (D): CA 57.043 57.043 56.683 0.360 RESID 58 (D): CB 40.308 40.308 40.991 -0.683 RESID 58 (D): H 8.229 8.229 8.519 -0.290 RESID 59 (E): N 118.743 118.743 119.702 -0.959 RESID 59 (E): HA 3.912 3.912 4.320 -0.408 RESID 59 (E): C 176.819 176.819 178.093 -1.274 RESID 59 (E): CA 58.459 58.459 58.761 -0.302 RESID 59 (E): CB 30.086 30.086 30.023 0.063 RESID 59 (E): H 7.589 7.589 7.954 -0.365 RESID 60 (F): N 121.809 121.809 120.244 1.565 RESID 60 (F): HA 4.147 4.147 4.025 0.122 RESID 60 (F): C 174.448 174.448 177.716 -3.268 RESID 60 (F): CA 62.439 62.439 61.818 0.621 RESID 60 (F): CB 38.980 38.980 39.183 -0.203 RESID 60 (F): H 8.055 8.055 7.727 0.328 RESID 61 (V): N 118.759 118.759 115.379 3.380 RESID 61 (V): HA 3.465 3.465 3.604 -0.139 RESID 61 (V): C 175.119 175.119 177.893 -2.774 RESID 61 (V): CA 66.454 66.454 65.912 0.542 RESID 61 (V): CB 31.345 31.345 31.454 -0.109 RESID 61 (V): H 9.098 9.098 7.725 1.373 RESID 62 (Q): N 117.732 117.732 118.499 -0.767 RESID 62 (Q): HA 3.762 3.762 4.136 -0.374 RESID 62 (Q): C 172.363 172.363 177.545 -5.182 RESID 62 (Q): CA 59.025 59.025 58.351 0.674 RESID 62 (Q): CB 27.967 27.967 28.692 -0.725 RESID 62 (Q): H 7.462 7.462 7.917 -0.455 RESID 63 (V): N 113.433 113.433 117.890 -4.457 RESID 63 (V): HA 4.147 4.147 3.713 0.434 RESID 63 (V): C 176.157 176.157 177.553 -1.396 RESID 63 (V): CA 64.982 64.982 64.109 0.873 RESID 63 (V): CB 30.895 30.895 31.463 -0.568 RESID 63 (V): H 6.895 6.895 7.562 -0.667 RESID 64 (V): N 122.958 122.958 120.745 2.213 RESID 64 (V): HA 3.307 3.307 3.636 -0.329 RESID 64 (V): C 176.891 176.891 178.372 -1.481 RESID 64 (V): CA 66.872 66.872 65.848 1.024 RESID 64 (V): CB 31.240 31.240 30.982 0.258 RESID 64 (V): H 7.908 7.908 8.138 -0.230 RESID 65 (R): N 118.898 118.898 117.649 1.249 RESID 65 (R): HA 3.754 3.754 4.091 -0.337 RESID 65 (R): C 175.082 175.082 176.915 -1.833 RESID 65 (R): CA 59.710 59.710 58.404 1.306 RESID 65 (R): CB 29.819 29.819 29.877 -0.058 RESID 65 (R): H 8.459 8.459 7.251 1.208 RESID 66 (D): N 115.125 115.125 116.626 -1.501 RESID 66 (D): HA 4.326 4.326 4.314 0.012 RESID 66 (D): C 174.721 174.721 175.547 -0.826 RESID 66 (D): CA 55.771 55.771 54.763 1.008 RESID 66 (D): CB 41.983 41.983 40.730 1.253 RESID 66 (D): H 7.446 7.446 8.087 -0.641 RESID 67 (F): N 111.221 111.221 115.595 -4.374 RESID 67 (F): HA 4.691 4.691 4.580 0.111 RESID 67 (F): C 174.114 174.114 175.617 -1.503 RESID 67 (F): CA 58.940 58.940 57.685 1.255 RESID 67 (F): CB 42.781 42.781 40.633 2.148 RESID 67 (F): H 8.044 8.044 7.065 0.979 RESID 68 (S): N 110.726 110.726 117.832 -7.106 RESID 68 (S): HA 4.313 4.313 4.327 -0.014 RESID 68 (S): C 174.559 174.559 174.652 -0.093 RESID 68 (S): CA 58.905 58.905 59.700 -0.795 RESID 68 (S): CB 65.317 65.317 63.447 1.869 RESID 68 (S): H 8.462 8.462 7.844 0.618 RESID 69 (E): N 126.213 126.213 127.868 -1.655 RESID 69 (E): HA 4.650 4.650 4.616 0.034 RESID 69 (E): C 172.201 172.201 174.943 -2.742 RESID 69 (E): CA 55.493 55.493 55.071 0.422 RESID 69 (E): CB 29.575 29.575 30.010 -0.435 RESID 69 (E): H 9.298 9.298 8.318 0.980 RESID 70 (C): N 124.210 124.210 119.979 4.231 RESID 70 (C): HA 4.310 4.310 4.797 -0.487 RESID 70 (C): C 173.632 173.632 176.911 -3.279 RESID 70 (C): CA 58.718 58.718 57.472 1.246 RESID 70 (C): CB 30.055 30.055 31.514 -1.459 RESID 70 (C): H 7.610 7.610 8.160 -0.550 RESID 71 (G): N 118.767 118.767 109.682 9.085 RESID 71 (G): C 174.447 174.447 175.933 -1.486 RESID 71 (G): CA 47.313 47.313 46.942 0.371 RESID 71 (G): H 8.712 8.712 8.814 -0.102 RESID 72 (S): N 123.624 123.624 116.108 7.516 RESID 72 (S): HA 4.146 4.146 4.280 -0.134 RESID 72 (S): C 175.737 175.737 175.305 0.432 RESID 72 (S): CA 61.353 61.353 59.130 2.223 RESID 72 (S): CB 62.668 62.668 62.669 -0.001 RESID 72 (S): H 10.436 10.436 8.057 2.379 RESID 73 (A): N 128.994 128.994 125.843 3.151 RESID 73 (A): HA 3.991 3.991 4.028 -0.037 RESID 73 (A): C 176.885 176.885 179.080 -2.195 RESID 73 (A): CA 55.115 55.115 55.094 0.021 RESID 73 (A): CB 18.363 18.363 18.197 0.166 RESID 73 (A): H 8.480 8.480 8.434 0.046 RESID 74 (K): N 119.815 119.815 116.302 3.513 RESID 74 (K): HA 4.146 4.146 3.992 0.154 RESID 74 (K): C 173.942 173.942 177.542 -3.600 RESID 74 (K): CA 58.981 58.981 58.704 0.277 RESID 74 (K): CB 32.424 32.424 32.685 -0.261 RESID 74 (K): H 8.043 8.043 7.681 0.362 RESID 75 (R): N 118.332 118.332 115.567 2.765 RESID 75 (R): HA 4.742 4.742 4.513 0.229 RESID 75 (R): C 173.269 173.269 175.406 -2.137 RESID 75 (R): CA 54.048 54.048 55.045 -0.997 RESID 75 (R): CB 28.796 28.796 29.688 -0.892 RESID 75 (R): H 7.536 7.536 7.880 -0.344 RESID 76 (D): N 115.890 115.890 118.296 -2.406 RESID 76 (D): HA 4.310 4.310 4.289 0.021 RESID 76 (D): C 169.530 169.530 175.819 -6.289 RESID 76 (D): CA 56.876 56.876 55.525 1.351 RESID 76 (D): CB 39.268 39.268 38.174 1.094 RESID 76 (D): H 7.601 7.601 8.560 -0.959 RESID 77 (G): N 100.656 100.656 103.969 -3.313 RESID 77 (G): C 170.735 170.735 173.576 -2.841 RESID 77 (G): CA 56.712 56.712 45.970 10.742 RESID 77 (G): H 8.218 8.218 7.985 0.233 RESID 78 (D): N 118.744 118.744 119.814 -1.070 RESID 78 (D): HA 3.085 3.085 5.103 -2.018 RESID 78 (D): C 173.696 173.696 175.414 -1.718 RESID 78 (D): CA 54.461 54.461 53.642 0.819 RESID 78 (D): CB 41.330 41.330 41.763 -0.433 RESID 78 (D): H 6.679 6.679 7.535 -0.856 RESID 79 (L): N 127.557 127.557 124.493 3.064 RESID 79 (L): HA 4.333 4.333 4.667 -0.334 RESID 79 (L): C 175.311 175.311 177.387 -2.076 RESID 79 (L): CA 54.093 54.093 54.580 -0.487 RESID 79 (L): CB 41.896 41.896 42.068 -0.172 RESID 79 (L): H 8.837 8.837 8.146 0.691 RESID 80 (G): N 109.745 109.745 110.639 -0.894 RESID 80 (G): C 169.506 169.506 173.961 -4.455 RESID 80 (G): CA 44.467 44.467 43.927 0.540 RESID 80 (G): H 8.744 8.744 8.360 0.384 RESID 81 (M): N 118.177 118.177 118.649 -0.472 RESID 81 (M): HA 4.560 4.560 4.381 0.179 RESID 81 (M): C 173.929 173.929 176.308 -2.379 RESID 81 (M): CA 53.095 53.095 56.366 -3.271 RESID 81 (M): CB 29.720 29.720 31.543 -1.823 RESID 81 (M): H 7.894 7.894 8.126 -0.232 RESID 82 (V): N 129.209 129.209 119.141 10.068 RESID 82 (V): HA 4.257 4.257 4.636 -0.379 RESID 82 (V): C 172.520 172.520 175.049 -2.529 RESID 82 (V): CA 61.786 61.786 60.800 0.986 RESID 82 (V): CB 33.979 33.979 33.206 0.773 RESID 82 (V): H 9.085 9.085 8.657 0.428 RESID 83 (E): N 125.940 125.940 127.736 -1.796 RESID 83 (E): HA 4.949 4.949 4.815 0.134 RESID 83 (E): C 175.328 175.328 176.044 -0.716 RESID 83 (E): CA 54.236 54.236 54.952 -0.716 RESID 83 (E): CB 31.344 31.344 31.168 0.176 RESID 83 (E): H 8.608 8.608 8.940 -0.332 RESID 84 (S): N 121.587 121.587 119.045 2.542 RESID 84 (S): HA 4.009 4.009 3.283 0.726 RESID 84 (S): C 172.341 172.341 175.076 -2.735 RESID 84 (S): CA 59.451 59.451 59.898 -0.447 RESID 84 (S): CB 62.340 62.340 62.967 -0.627 RESID 84 (S): H 8.737 8.737 8.216 0.521 RESID 85 (G): N 114.678 114.678 114.062 0.616 RESID 85 (G): C 172.501 172.501 174.328 -1.827 RESID 85 (G): CA 45.190 45.190 44.861 0.329 RESID 85 (G): H 10.247 10.247 8.286 1.961 RESID 86 (T): N 117.468 117.468 113.120 4.348 RESID 86 (T): HA 4.026 4.026 4.326 -0.300 RESID 86 (T): C 172.415 172.415 174.551 -2.136 RESID 86 (T): CA 64.666 64.666 63.236 1.430 RESID 86 (T): CB 69.421 69.421 70.066 -0.645 RESID 86 (T): H 8.398 8.398 7.947 0.451 RESID 87 (Y): N 123.120 123.120 119.332 3.788 RESID 87 (Y): HA 4.355 4.355 4.731 -0.376 RESID 87 (Y): C 172.035 172.035 174.886 -2.851 RESID 87 (Y): CA 57.361 57.361 55.366 1.995 RESID 87 (Y): CB 38.651 38.651 40.373 -1.722 RESID 87 (Y): H 8.869 8.869 7.772 1.097 RESID 88 (T): N 109.212 109.212 113.129 -3.917 RESID 88 (T): HA 4.304 4.304 4.415 -0.111 RESID 88 (T): C 172.134 172.134 174.818 -2.684 RESID 88 (T): CA 61.468 61.468 61.094 0.374 RESID 88 (T): CB 70.553 70.553 69.901 0.652 RESID 88 (T): H 7.339 7.339 8.167 -0.828 RESID 89 (E): N 122.460 122.460 122.497 -0.037 RESID 89 (E): HA 4.058 4.058 3.801 0.257 RESID 89 (E): C 175.844 175.844 177.690 -1.846 RESID 89 (E): CA 59.853 59.853 58.476 1.377 RESID 89 (E): CB 29.322 29.322 29.920 -0.598 RESID 89 (E): H 8.819 8.819 8.532 0.287 RESID 90 (G): N 107.861 107.861 113.272 -5.411 RESID 90 (G): C 172.835 172.835 174.222 -1.387 RESID 90 (G): CA 46.411 46.411 45.490 0.921 RESID 90 (G): H 8.734 8.734 9.261 -0.527 RESID 91 (F): N 120.792 120.792 122.177 -1.385 RESID 91 (F): HA 3.691 3.691 4.467 -0.776 RESID 91 (F): C 173.756 173.756 175.792 -2.036 RESID 91 (F): CA 60.625 60.625 60.444 0.181 RESID 91 (F): CB 39.869 39.869 40.382 -0.513 RESID 91 (F): H 7.392 7.392 7.641 -0.249 RESID 92 (D): N 119.990 119.990 118.749 1.241 RESID 92 (D): HA 4.473 4.473 4.555 -0.082 RESID 92 (D): C 176.108 176.108 178.338 -2.230 RESID 92 (D): CA 57.792 57.792 57.783 0.009 RESID 92 (D): CB 40.222 40.222 40.147 0.075 RESID 92 (D): H 8.339 8.339 8.201 0.138 RESID 93 (T): N 114.592 114.592 113.856 0.736 RESID 93 (T): HA 3.807 3.807 4.036 -0.229 RESID 93 (T): C 173.478 173.478 175.864 -2.386 RESID 93 (T): CA 66.000 66.000 65.316 0.684 RESID 93 (T): CB 68.763 68.763 68.315 0.448 RESID 93 (T): H 8.609 8.609 8.508 0.101 RESID 94 (V): N 118.669 118.669 120.288 -1.619 RESID 94 (V): HA 3.688 3.688 3.942 -0.254 RESID 94 (V): C 176.137 176.137 177.076 -0.939 RESID 94 (V): CA 64.692 64.692 65.159 -0.467 RESID 94 (V): CB 32.207 32.207 31.631 0.576 RESID 94 (V): H 6.772 6.772 7.286 -0.514 RESID 95 (A): N 123.356 123.356 123.587 -0.231 RESID 95 (A): HA 3.128 3.128 3.697 -0.569 RESID 95 (A): C 177.254 177.254 178.763 -1.509 RESID 95 (A): CA 55.202 55.202 54.780 0.422 RESID 95 (A): CB 17.905 17.905 18.137 -0.233 RESID 95 (A): H 8.890 8.890 8.135 0.755 RESID 96 (F): N 111.667 111.667 113.213 -1.546 RESID 96 (F): HA 4.170 4.170 4.598 -0.428 RESID 96 (F): C 171.898 171.898 176.631 -4.733 RESID 96 (F): CA 61.633 61.633 59.053 2.580 RESID 96 (F): CB 36.448 36.448 39.088 -2.640 RESID 96 (F): H 8.431 8.431 8.452 -0.021 RESID 97 (S): N 113.144 113.144 115.375 -2.231 RESID 97 (S): HA 4.635 4.635 4.502 0.133 RESID 97 (S): C 172.020 172.020 175.158 -3.138 RESID 97 (S): CA 58.521 58.521 59.642 -1.121 RESID 97 (S): CB 64.820 64.820 64.111 0.709 RESID 97 (S): H 7.348 7.348 7.745 -0.397 RESID 98 (L): N 121.390 121.390 120.897 0.493 RESID 98 (L): HA 4.131 4.131 4.143 -0.012 RESID 98 (L): C 175.754 175.754 176.093 -0.339 RESID 98 (L): CA 55.059 55.059 55.836 -0.777 RESID 98 (L): CB 42.757 42.757 41.723 1.034 RESID 98 (L): H 6.790 6.790 7.948 -1.158 RESID 99 (K): N 124.409 124.409 118.887 5.522 RESID 99 (K): HA 4.245 4.245 4.362 -0.117 RESID 99 (K): C 173.517 173.517 176.410 -2.893 RESID 99 (K): CA 55.439 55.439 55.319 0.120 RESID 99 (K): CB 32.792 32.792 33.553 -0.762 RESID 99 (K): H 9.086 9.086 8.184 0.902 RESID 100 (S): N 115.642 115.642 115.408 0.234 RESID 100 (S): HA 3.294 3.294 4.194 -0.900 RESID 100 (S): C 172.722 172.722 175.301 -2.579 RESID 100 (S): CA 60.816 60.816 59.740 1.076 RESID 100 (S): CB 62.342 62.342 63.371 -1.029 RESID 100 (S): H 8.469 8.469 8.299 0.170 RESID 101 (G): N 114.871 114.871 112.859 2.012 RESID 101 (G): C 169.465 169.465 173.682 -4.217 RESID 101 (G): CA 45.415 45.415 45.847 -0.432 RESID 101 (G): H 8.486 8.486 8.534 -0.048 RESID 102 (E): N 119.387 119.387 117.978 1.409 RESID 102 (E): HA 4.742 4.742 4.951 -0.209 RESID 102 (E): C 171.675 171.675 174.638 -2.963 RESID 102 (E): CA 55.276 55.276 54.800 0.476 RESID 102 (E): CB 32.307 32.307 34.243 -1.936 RESID 102 (E): H 7.594 7.594 7.576 0.018 RESID 103 (V): N 119.700 119.700 122.974 -3.274 RESID 103 (V): HA 4.836 4.836 4.315 0.521 RESID 103 (V): C 173.611 173.611 176.162 -2.551 RESID 103 (V): CA 58.953 58.953 61.440 -2.487 RESID 103 (V): CB 33.653 33.653 33.205 0.448 RESID 103 (V): H 7.884 7.884 8.650 -0.766 RESID 104 (S): N 123.705 123.705 123.857 -0.152 RESID 104 (S): HA 4.045 4.045 4.373 -0.328 RESID 104 (S): C 170.420 170.420 174.584 -4.164 RESID 104 (S): CA 58.515 58.515 58.287 0.228 RESID 104 (S): CB 66.400 66.400 63.809 2.591 RESID 104 (S): H 9.056 9.056 8.634 0.422 RESID 105 (A): N 117.355 117.355 122.749 -5.394 RESID 105 (A): HA 4.395 4.395 4.336 0.059 RESID 105 (A): C 172.593 172.593 176.375 -3.782 RESID 105 (A): CA 51.112 51.112 51.048 0.064 RESID 105 (A): CB 16.566 16.566 18.091 -1.525 RESID 105 (A): H 7.269 7.269 8.337 -1.068 RESID 106 (P): HA 4.684 4.684 4.332 0.352 RESID 106 (P): C 174.527 174.527 175.668 -1.141 RESID 106 (P): CA 63.191 63.191 62.648 0.543 RESID 106 (P): CB 30.197 30.197 30.712 -0.515 RESID 107 (V): N 124.996 124.996 124.277 0.719 RESID 107 (V): HA 4.410 4.410 4.076 0.334 RESID 107 (V): C 171.642 171.642 175.691 -4.049 RESID 107 (V): CA 60.030 60.030 62.980 -2.950 RESID 107 (V): CB 34.707 34.707 32.763 1.944 RESID 107 (V): H 8.969 8.969 7.968 1.001 RESID 108 (E): N 128.257 128.257 126.043 2.214 RESID 108 (E): HA 5.188 5.188 5.132 0.056 RESID 108 (E): C 173.786 173.786 176.028 -2.242 RESID 108 (E): CA 56.033 56.033 55.230 0.803 RESID 108 (E): CB 31.648 31.648 33.071 -1.423 RESID 108 (E): H 8.971 8.971 8.650 0.321 RESID 109 (T): N 115.774 115.774 118.870 -3.096 RESID 109 (T): HA 4.828 4.828 4.771 0.057 RESID 109 (T): C 173.458 173.458 173.783 -0.325 RESID 109 (T): CA 61.175 61.175 60.815 0.360 RESID 109 (T): CB 72.651 72.651 70.864 1.787 RESID 109 (T): H 9.378 9.378 8.953 0.425 RESID 110 (E): N 118.681 118.681 120.441 -1.760 RESID 110 (E): HA 4.354 4.354 4.107 0.247 RESID 110 (E): C 174.619 174.619 177.827 -3.208 RESID 110 (E): CA 58.130 58.130 59.076 -0.946 RESID 110 (E): CB 28.500 28.500 29.441 -0.941 RESID 110 (E): H 9.445 9.445 8.815 0.630 RESID 111 (L): N 118.396 118.396 116.281 2.115 RESID 111 (L): HA 4.235 4.235 4.331 -0.096 RESID 111 (L): C 173.650 173.650 177.659 -4.009 RESID 111 (L): CA 55.074 55.074 56.195 -1.121 RESID 111 (L): CB 41.376 41.376 42.685 -1.309 RESID 111 (L): H 8.849 8.849 8.091 0.758 RESID 112 (G): N 103.523 103.523 102.596 0.927 RESID 112 (G): C 166.641 166.641 172.067 -5.426 RESID 112 (G): CA 43.820 43.820 45.189 -1.369 RESID 112 (G): H 7.437 7.437 7.630 -0.193 RESID 113 (V): N 121.766 121.766 121.724 0.042 RESID 113 (V): HA 4.636 4.636 4.901 -0.265 RESID 113 (V): C 171.516 171.516 175.632 -4.116 RESID 113 (V): CA 61.125 61.125 62.068 -0.943 RESID 113 (V): CB 32.510 32.510 32.201 0.309 RESID 113 (V): H 8.870 8.870 7.870 1.000 RESID 114 (H): N 125.383 125.383 127.069 -1.686 RESID 114 (H): HA 5.669 5.669 5.699 -0.030 RESID 114 (H): C 174.524 174.524 174.026 0.498 RESID 114 (H): CA 53.960 53.960 54.226 -0.266 RESID 114 (H): CB 30.978 30.978 33.287 -2.309 RESID 114 (H): H 9.850 9.850 9.169 0.681 RESID 115 (L): N 117.609 117.609 122.810 -5.201 RESID 115 (L): HA 4.330 4.330 4.633 -0.303 RESID 115 (L): C 172.779 172.779 175.134 -2.355 RESID 115 (L): CA 54.545 54.545 54.764 -0.219 RESID 115 (L): CB 43.651 43.651 44.533 -0.882 RESID 115 (L): H 8.459 8.459 8.341 0.118 RESID 116 (I): N 124.233 124.233 124.413 -0.180 RESID 116 (I): HA 4.391 4.391 4.806 -0.415 RESID 116 (I): C 169.528 169.528 174.181 -4.653 RESID 116 (I): CA 60.408 60.408 59.155 1.253 RESID 116 (I): CB 40.360 40.360 39.569 0.791 RESID 116 (I): H 8.597 8.597 8.045 0.552 RESID 117 (Y): N 126.661 126.661 121.733 4.928 RESID 117 (Y): HA 5.020 5.020 4.940 0.080 RESID 117 (Y): C 171.915 171.915 172.555 -0.640 RESID 117 (Y): CA 54.073 54.073 55.615 -1.542 RESID 117 (Y): CB 40.842 40.842 41.326 -0.484 RESID 117 (Y): H 8.646 8.646 7.623 1.023 RESID 118 (R): N 126.514 126.514 123.145 3.369 RESID 118 (R): HA 4.686 4.686 4.309 0.378 RESID 118 (R): C 171.048 171.048 174.362 -3.314 RESID 118 (R): CA 54.269 54.269 54.272 -0.003 RESID 118 (R): CB 30.628 30.628 31.627 -0.999 RESID 118 (R): H 7.162 7.162 7.874 -0.712 RESID 119 (V): N 124.856 124.856 124.568 0.288 RESID 119 (V): HA 3.446 3.446 4.100 -0.654 RESID 119 (V): C 171.576 171.576 175.090 -3.514 RESID 119 (V): CA 62.315 62.315 60.074 2.241 RESID 119 (V): CB 32.676 32.676 34.979 -2.303 RESID 119 (V): H 7.418 7.418 7.952 -0.534 N HA C CA CB H RESID 3 (E): 0.474 0.002 -2.719 -0.228 0.272 -0.483 RESID 4 (R): -2.368 -0.188 -3.668 0.076 1.778 -0.500 RESID 5 (H): 5.201 0.619 -2.217 -2.074 -0.539 0.840 RESID 6 (F): 4.173 1.605 -1.387 0.586 3.435 -0.270 RESID 7 (Y): 2.833 0.531 -0.801 -0.744 2.809 1.238 RESID 8 (H): -1.351 0.289 -2.973 1.526 2.278 0.755 RESID 9 (V): 1.637 -0.419 -3.885 0.095 1.561 0.714 RESID 10 (L): -3.970 -0.126 -3.530 -1.398 3.152 -1.211 RESID 11 (V): 2.589 -0.413 -0.660 0.276 -0.442 1.019 RESID 12 (K): -6.068 -0.289 -4.473 0.180 0.677 0.382 RESID 13 (H): -4.169 -0.315 -1.897 -0.989 1.649 -1.799 RESID 14 (K): -6.198 0.047 -3.888 1.610 0.219 0.877 RESID 15 (D): 1.636 0.595 -2.949 0.448 0.334 1.788 RESID 16 (V): -3.630 0.249 -3.308 -0.745 -0.953 -0.534 RESID 17 (R): -0.544 -0.147 -1.773 0.559 -0.954 -0.218 RESID 18 (R): 0.607 -0.064 -2.988 -0.602 0.312 -0.044 RESID 19 (P): ----- -0.225 -5.253 -1.125 -4.462 ----- RESID 20 (S): 5.396 0.649 -3.539 -0.534 0.960 0.620 RESID 21 (S): -1.905 -0.118 -0.081 0.128 0.320 0.589 RESID 22 (L): 2.639 0.110 -3.280 0.904 2.298 0.123 RESID 23 (A): 0.439 -0.692 0.557 0.882 -1.821 0.185 RESID 24 (P): ----- 0.022 -0.794 0.292 -0.586 ----- RESID 25 (R): -4.810 -0.373 -3.571 1.088 -0.333 -0.395 RESID 26 (N): 2.839 -0.059 -2.606 -0.733 -2.909 -0.723 RESID 27 (K): 1.090 -0.561 -2.268 0.335 0.320 -1.364 RESID 28 (G): 2.574 ----- -1.538 -0.456 ----- 0.605 RESID 29 (E): 2.127 -0.412 -1.603 1.413 -1.287 0.339 RESID 30 (K): 3.219 -0.355 -1.871 1.635 -3.037 0.306 RESID 31 (I): 3.806 -0.242 -2.625 -2.674 -4.261 -0.367 RESID 32 (T): -4.527 -0.105 -1.855 -1.230 0.389 0.330 RESID 33 (R): 0.918 0.053 -4.605 -0.235 -1.498 -0.666 RESID 34 (S): 3.740 -0.510 -3.686 -0.200 0.358 0.636 RESID 35 (R): 2.325 -0.707 -2.903 1.059 0.102 0.006 RESID 36 (A): -0.348 -0.229 -2.097 0.268 -0.117 -0.368 RESID 37 (D): -0.479 -0.165 -1.405 -0.231 -0.684 0.051 RESID 38 (A): 1.404 -0.081 -3.786 -0.033 -0.369 0.910 RESID 39 (I): 1.459 -0.060 -2.889 -0.905 -0.328 -0.035 RESID 40 (N): -0.332 -0.146 -2.047 0.040 -1.010 0.594 RESID 41 (L): 1.493 0.457 -2.322 -0.148 0.366 0.362 RESID 42 (A): 0.961 0.070 -3.200 0.094 -0.504 0.432 RESID 43 (Q): -2.830 -0.049 -2.306 0.192 -0.853 0.654 RESID 44 (A): 2.212 0.067 -1.121 0.110 -1.253 0.331 RESID 45 (I): 2.063 -0.352 -2.195 -0.187 -0.465 -0.033 RESID 46 (L): -0.269 -0.119 0.187 -0.300 0.553 -0.184 RESID 47 (A): 1.960 -0.265 -2.814 0.638 -0.394 0.979 RESID 48 (Q): -1.455 -0.242 -3.166 -0.180 -0.716 -0.556 RESID 49 (H): 1.032 0.171 -1.813 1.322 1.175 -0.297 RESID 50 (K): -3.483 -0.024 -2.693 1.320 0.784 -0.151 RESID 51 (E): -0.789 0.182 -2.082 -0.019 0.597 0.470 RESID 52 (R): 2.199 0.144 -0.631 0.343 -0.550 -0.075 RESID 53 (K): 3.133 -0.203 -0.663 0.388 -0.524 0.386 RESID 54 (T): -5.108 -0.259 -2.091 -2.103 -0.721 -0.187 RESID 55 (W): -2.005 0.096 -1.279 -1.431 0.290 1.150 RESID 56 (S): 4.837 -0.157 -2.862 -0.280 -0.277 0.798 RESID 57 (L): 0.439 -1.083 -2.973 0.944 -1.355 -0.046 RESID 58 (D): -2.140 -0.408 -0.960 0.360 -0.683 -0.290 RESID 59 (E): -0.959 -0.408 -1.274 -0.302 0.063 -0.365 RESID 60 (F): 1.565 0.122 -3.268 0.621 -0.203 0.328 RESID 61 (V): 3.380 -0.139 -2.774 0.542 -0.109 1.373 RESID 62 (Q): -0.767 -0.374 -5.182 0.674 -0.725 -0.455 RESID 63 (V): -4.457 0.434 -1.396 0.873 -0.568 -0.667 RESID 64 (V): 2.213 -0.329 -1.481 1.024 0.258 -0.230 RESID 65 (R): 1.249 -0.337 -1.833 1.306 -0.058 1.208 RESID 66 (D): -1.501 0.012 -0.826 1.008 1.253 -0.641 RESID 67 (F): -4.374 0.111 -1.503 1.255 2.148 0.979 RESID 68 (S): -7.106 -0.014 -0.093 -0.795 1.869 0.618 RESID 69 (E): -1.655 0.034 -2.742 0.422 -0.435 0.980 RESID 70 (C): 4.231 -0.487 -3.279 1.246 -1.459 -0.550 RESID 71 (G): 9.085 ----- -1.486 0.371 ----- -0.102 RESID 72 (S): 7.516 -0.134 0.432 2.223 -0.001 2.379 RESID 73 (A): 3.151 -0.037 -2.195 0.021 0.166 0.046 RESID 74 (K): 3.513 0.154 -3.600 0.277 -0.261 0.362 RESID 75 (R): 2.765 0.229 -2.137 -0.997 -0.892 -0.344 RESID 76 (D): -2.406 0.021 -6.289 1.351 1.094 -0.959 RESID 77 (G): -3.313 ----- -2.841 10.742 ----- 0.233 RESID 78 (D): -1.070 -2.018 -1.718 0.819 -0.433 -0.856 RESID 79 (L): 3.064 -0.334 -2.076 -0.487 -0.172 0.691 RESID 80 (G): -0.894 ----- -4.455 0.540 ----- 0.384 RESID 81 (M): -0.472 0.179 -2.379 -3.271 -1.823 -0.232 RESID 82 (V): 10.068 -0.379 -2.529 0.986 0.773 0.428 RESID 83 (E): -1.796 0.134 -0.716 -0.716 0.176 -0.332 RESID 84 (S): 2.542 0.726 -2.735 -0.447 -0.627 0.521 RESID 85 (G): 0.616 ----- -1.827 0.329 ----- 1.961 RESID 86 (T): 4.348 -0.300 -2.136 1.430 -0.645 0.451 RESID 87 (Y): 3.788 -0.376 -2.851 1.995 -1.722 1.097 RESID 88 (T): -3.917 -0.111 -2.684 0.374 0.652 -0.828 RESID 89 (E): -0.037 0.257 -1.846 1.377 -0.598 0.287 RESID 90 (G): -5.411 ----- -1.387 0.921 ----- -0.527 RESID 91 (F): -1.385 -0.776 -2.036 0.181 -0.513 -0.249 RESID 92 (D): 1.241 -0.082 -2.230 0.009 0.075 0.138 RESID 93 (T): 0.736 -0.229 -2.386 0.684 0.448 0.101 RESID 94 (V): -1.619 -0.254 -0.939 -0.467 0.576 -0.514 RESID 95 (A): -0.231 -0.569 -1.509 0.422 -0.233 0.755 RESID 96 (F): -1.546 -0.428 -4.733 2.580 -2.640 -0.021 RESID 97 (S): -2.231 0.133 -3.138 -1.121 0.709 -0.397 RESID 98 (L): 0.493 -0.012 -0.339 -0.777 1.034 -1.158 RESID 99 (K): 5.522 -0.117 -2.893 0.120 -0.762 0.902 RESID 100 (S): 0.234 -0.900 -2.579 1.076 -1.029 0.170 RESID 101 (G): 2.012 ----- -4.217 -0.432 ----- -0.048 RESID 102 (E): 1.409 -0.209 -2.963 0.476 -1.936 0.018 RESID 103 (V): -3.274 0.521 -2.551 -2.487 0.448 -0.766 RESID 104 (S): -0.152 -0.328 -4.164 0.228 2.591 0.422 RESID 105 (A): -5.394 0.059 -3.782 0.064 -1.525 -1.068 RESID 106 (P): ----- 0.352 -1.141 0.543 -0.515 ----- RESID 107 (V): 0.719 0.334 -4.049 -2.950 1.944 1.001 RESID 108 (E): 2.214 0.056 -2.242 0.803 -1.423 0.321 RESID 109 (T): -3.096 0.057 -0.325 0.360 1.787 0.425 RESID 110 (E): -1.760 0.247 -3.208 -0.946 -0.941 0.630 RESID 111 (L): 2.115 -0.096 -4.009 -1.121 -1.309 0.758 RESID 112 (G): 0.927 ----- -5.426 -1.369 ----- -0.193 RESID 113 (V): 0.042 -0.265 -4.116 -0.943 0.309 1.000 RESID 114 (H): -1.686 -0.030 0.498 -0.266 -2.309 0.681 RESID 115 (L): -5.201 -0.303 -2.355 -0.219 -0.882 0.118 RESID 116 (I): -0.180 -0.415 -4.653 1.253 0.791 0.552 RESID 117 (Y): 4.928 0.080 -0.640 -1.542 -0.484 1.023 RESID 118 (R): 3.369 0.378 -3.314 -0.003 -0.999 -0.712 RESID 119 (V): 0.288 -0.654 -3.514 2.241 -2.303 -0.534 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 115 Average Difference: -0.327 +/- 3.178 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 118 Average Difference: 0.096 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 2.758 ppm Count: 118 Average Difference: 2.425 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 118 Average Difference: -0.186 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 110 Average Difference: 0.183 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 115 Average Difference: -0.159 +/- 0.699 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 114.853 0.132 RESID 2 (T): HA 4.233 4.233 4.691 -0.458 RESID 2 (T): C 170.697 170.697 174.005 -3.308 RESID 2 (T): CA 61.775 61.775 61.430 0.345 RESID 2 (T): CB 69.429 69.429 71.231 -1.802 RESID 2 (T): H 8.140 8.140 8.453 -0.313 RESID 3 (E): N 121.736 121.736 122.194 -0.458 RESID 3 (E): HA 5.206 5.206 5.182 0.024 RESID 3 (E): C 173.028 173.028 175.370 -2.342 RESID 3 (E): CA 54.900 54.900 54.869 0.031 RESID 3 (E): CB 31.659 31.659 31.182 0.477 RESID 3 (E): H 8.108 8.108 8.622 -0.514 RESID 4 (R): N 120.713 120.713 122.999 -2.286 RESID 4 (R): HA 4.360 4.360 4.413 -0.053 RESID 4 (R): C 170.103 170.103 173.737 -3.634 RESID 4 (R): CA 53.816 53.816 53.641 0.175 RESID 4 (R): CB 35.162 35.162 32.795 2.367 RESID 4 (R): H 8.309 8.309 8.789 -0.480 RESID 5 (H): N 121.423 121.423 119.089 2.334 RESID 5 (H): HA 5.197 5.197 4.467 0.730 RESID 5 (H): C 170.917 170.917 172.905 -1.988 RESID 5 (H): CA 52.151 52.151 54.549 -2.398 RESID 5 (H): CB 29.920 29.920 31.158 -1.238 RESID 5 (H): H 8.591 8.591 7.976 0.615 RESID 6 (F): N 122.961 122.961 120.959 2.002 RESID 6 (F): HA 6.042 6.042 4.442 1.600 RESID 6 (F): C 171.599 171.599 172.893 -1.294 RESID 6 (F): CA 55.284 55.284 54.206 1.077 RESID 6 (F): CB 43.276 43.276 39.575 3.701 RESID 6 (F): H 7.523 7.523 7.456 0.067 RESID 7 (Y): N 119.822 119.822 117.152 2.670 RESID 7 (Y): HA 5.692 5.692 5.201 0.491 RESID 7 (Y): C 173.785 173.785 174.607 -0.822 RESID 7 (Y): CA 55.865 55.865 56.586 -0.721 RESID 7 (Y): CB 44.067 44.067 41.256 2.811 RESID 7 (Y): H 9.313 9.313 8.081 1.232 RESID 8 (H): N 114.648 114.648 116.386 -1.738 RESID 8 (H): HA 6.178 6.178 5.799 0.379 RESID 8 (H): C 170.959 170.959 173.671 -2.712 RESID 8 (H): CA 54.875 54.875 53.752 1.123 RESID 8 (H): CB 36.453 36.453 34.105 2.348 RESID 8 (H): H 9.369 9.369 8.580 0.789 RESID 9 (V): N 120.650 120.650 118.257 2.393 RESID 9 (V): HA 3.561 3.561 3.977 -0.416 RESID 9 (V): C 170.078 170.078 174.194 -4.116 RESID 9 (V): CA 61.367 61.367 60.729 0.638 RESID 9 (V): CB 34.926 34.926 33.947 0.979 RESID 9 (V): H 8.936 8.936 8.093 0.843 RESID 10 (L): N 125.870 125.870 129.316 -3.446 RESID 10 (L): HA 4.614 4.614 4.859 -0.245 RESID 10 (L): C 171.186 171.186 175.320 -4.134 RESID 10 (L): CA 52.217 52.217 53.761 -1.544 RESID 10 (L): CB 46.523 46.523 43.612 2.911 RESID 10 (L): H 7.452 7.452 8.500 -1.048 RESID 11 (V): N 128.355 128.355 126.244 2.111 RESID 11 (V): HA 4.086 4.086 4.435 -0.349 RESID 11 (V): C 173.155 173.155 175.024 -1.869 RESID 11 (V): CA 61.124 61.124 61.275 -0.151 RESID 11 (V): CB 32.522 32.522 32.458 0.064 RESID 11 (V): H 9.422 9.422 8.651 0.771 RESID 12 (K): N 123.610 123.610 126.616 -3.006 RESID 12 (K): HA 4.215 4.215 4.548 -0.333 RESID 12 (K): C 170.645 170.645 175.775 -5.130 RESID 12 (K): CA 56.259 56.259 56.180 0.079 RESID 12 (K): CB 34.702 34.702 33.942 0.760 RESID 12 (K): H 9.071 9.071 8.601 0.470 RESID 13 (H): N 110.414 110.414 116.944 -6.530 RESID 13 (H): HA 4.396 4.396 4.728 -0.332 RESID 13 (H): C 172.651 172.651 174.609 -1.958 RESID 13 (H): CA 54.368 54.368 55.420 -1.052 RESID 13 (H): CB 33.731 33.731 32.595 1.136 RESID 13 (H): H 6.186 6.186 7.983 -1.797 RESID 14 (K): N 115.373 115.373 121.514 -6.141 RESID 14 (K): HA 4.074 4.074 4.139 -0.065 RESID 14 (K): C 172.860 172.860 176.479 -3.619 RESID 14 (K): CA 58.131 58.131 56.168 1.963 RESID 14 (K): CB 32.074 32.074 31.735 0.339 RESID 14 (K): H 9.074 9.074 8.269 0.805 RESID 15 (D): N 119.786 119.786 118.536 1.250 RESID 15 (D): HA 5.117 5.117 4.462 0.655 RESID 15 (D): C 173.969 173.969 176.837 -2.868 RESID 15 (D): CA 54.644 54.644 54.056 0.588 RESID 15 (D): CB 41.772 41.772 41.240 0.532 RESID 15 (D): H 8.951 8.951 7.065 1.886 RESID 16 (V): N 113.297 113.297 116.369 -3.072 RESID 16 (V): HA 4.353 4.353 4.047 0.306 RESID 16 (V): C 172.635 172.635 176.086 -3.451 RESID 16 (V): CA 60.510 60.510 61.985 -1.475 RESID 16 (V): CB 31.450 31.450 32.530 -1.080 RESID 16 (V): H 6.826 6.826 7.159 -0.333 RESID 17 (R): N 119.898 119.898 120.283 -0.385 RESID 17 (R): HA 3.990 3.990 4.184 -0.194 RESID 17 (R): C 174.690 174.690 176.917 -2.227 RESID 17 (R): CA 58.501 58.501 57.765 0.736 RESID 17 (R): CB 29.664 29.664 30.520 -0.856 RESID 17 (R): H 8.305 8.305 8.510 -0.205 RESID 18 (R): N 116.580 116.580 116.943 -0.363 RESID 18 (R): HA 4.643 4.643 4.716 -0.073 RESID 18 (R): C 171.330 171.330 174.807 -3.477 RESID 18 (R): CA 53.059 53.059 53.616 -0.557 RESID 18 (R): CB 29.538 29.538 29.548 -0.010 RESID 18 (R): H 8.304 8.304 8.423 -0.119 RESID 19 (P): HA 4.177 4.177 4.491 -0.314 RESID 19 (P): C 171.575 171.575 177.018 -5.443 RESID 19 (P): CA 62.693 62.693 63.621 -0.928 RESID 19 (P): CB 27.756 27.756 32.418 -4.662 RESID 20 (S): N 119.112 119.112 114.357 4.755 RESID 20 (S): HA 5.172 5.172 4.490 0.682 RESID 20 (S): C 171.036 171.036 174.332 -3.296 RESID 20 (S): CA 56.630 56.630 57.463 -0.833 RESID 20 (S): CB 65.310 65.310 64.172 1.138 RESID 20 (S): H 8.587 8.587 8.002 0.585 RESID 21 (S): N 116.758 116.758 118.310 -1.552 RESID 21 (S): HA 4.448 4.448 4.520 -0.072 RESID 21 (S): C 173.204 173.204 172.982 0.222 RESID 21 (S): CA 57.984 57.984 57.907 0.077 RESID 21 (S): CB 63.579 63.579 63.261 0.318 RESID 21 (S): H 9.000 9.000 8.330 0.670 RESID 22 (L): N 129.332 129.332 127.233 2.099 RESID 22 (L): HA 4.560 4.560 4.460 0.100 RESID 22 (L): C 172.591 172.591 175.393 -2.802 RESID 22 (L): CA 53.332 53.332 52.425 0.907 RESID 22 (L): CB 41.996 41.996 39.961 2.035 RESID 22 (L): H 8.292 8.292 8.097 0.195 RESID 23 (A): N 125.266 125.266 125.145 0.121 RESID 23 (A): HA 4.174 4.174 4.883 -0.709 RESID 23 (A): C 176.009 176.009 175.392 0.617 RESID 23 (A): CA 50.357 50.357 49.436 0.921 RESID 23 (A): CB 18.298 18.298 20.298 -2.000 RESID 23 (A): H 7.521 7.521 7.445 0.076 RESID 24 (P): HA 4.406 4.406 4.392 0.014 RESID 24 (P): C 175.951 175.951 176.675 -0.724 RESID 24 (P): CA 64.918 64.918 64.552 0.366 RESID 24 (P): CB 31.480 31.480 32.098 -0.618 RESID 25 (R): N 113.570 113.570 118.695 -5.125 RESID 25 (R): HA 3.997 3.997 4.363 -0.366 RESID 25 (R): C 173.076 173.076 176.794 -3.718 RESID 25 (R): CA 57.993 57.993 57.056 0.937 RESID 25 (R): CB 29.623 29.623 29.681 -0.058 RESID 25 (R): H 7.997 7.997 8.376 -0.379 RESID 26 (N): N 118.698 118.698 116.965 1.733 RESID 26 (N): HA 4.684 4.684 4.796 -0.112 RESID 26 (N): C 171.211 171.211 173.972 -2.761 RESID 26 (N): CA 51.481 51.481 52.228 -0.747 RESID 26 (N): CB 36.343 36.343 39.157 -2.814 RESID 26 (N): H 7.314 7.314 8.303 -0.989 RESID 27 (K): N 122.069 122.069 119.977 2.092 RESID 27 (K): HA 3.545 3.545 4.120 -0.575 RESID 27 (K): C 175.308 175.308 177.602 -2.294 RESID 27 (K): CA 58.932 58.932 58.206 0.726 RESID 27 (K): CB 32.223 32.223 31.727 0.496 RESID 27 (K): H 6.739 6.739 7.769 -1.030 RESID 28 (G): N 115.186 115.186 111.366 3.820 RESID 28 (G): C 172.044 172.044 173.954 -1.910 RESID 28 (G): CA 44.167 44.167 44.708 -0.541 RESID 28 (G): H 9.170 9.170 8.864 0.306 RESID 29 (E): N 123.612 123.612 122.465 1.147 RESID 29 (E): HA 3.988 3.988 4.412 -0.424 RESID 29 (E): C 173.511 173.511 175.122 -1.611 RESID 29 (E): CA 57.456 57.456 55.974 1.482 RESID 29 (E): CB 29.848 29.848 30.782 -0.934 RESID 29 (E): H 8.247 8.247 7.806 0.441 RESID 30 (K): N 127.143 127.143 124.004 3.139 RESID 30 (K): HA 4.136 4.136 4.517 -0.381 RESID 30 (K): C 173.356 173.356 175.338 -1.982 RESID 30 (K): CA 57.006 57.006 55.250 1.756 RESID 30 (K): CB 32.352 32.352 35.529 -3.177 RESID 30 (K): H 8.580 8.580 8.217 0.363 RESID 31 (I): N 125.431 125.431 121.500 3.931 RESID 31 (I): HA 4.126 4.126 4.365 -0.239 RESID 31 (I): C 172.968 172.968 175.777 -2.809 RESID 31 (I): CA 58.365 58.365 60.993 -2.628 RESID 31 (I): CB 35.846 35.846 39.734 -3.888 RESID 31 (I): H 8.136 8.136 8.516 -0.380 RESID 32 (T): N 116.000 116.000 121.406 -5.406 RESID 32 (T): HA 4.391 4.391 4.505 -0.114 RESID 32 (T): C 172.242 172.242 174.345 -2.103 RESID 32 (T): CA 60.626 60.626 60.925 -0.299 RESID 32 (T): CB 69.692 69.692 69.276 0.416 RESID 32 (T): H 8.501 8.501 8.407 0.094 RESID 33 (R): N 122.696 122.696 121.103 1.593 RESID 33 (R): HA 4.516 4.516 4.337 0.179 RESID 33 (R): C 171.016 171.016 176.299 -5.283 RESID 33 (R): CA 55.200 55.200 56.282 -1.083 RESID 33 (R): CB 29.990 29.990 31.183 -1.193 RESID 33 (R): H 7.156 7.156 7.882 -0.726 RESID 34 (S): N 117.773 117.773 113.409 4.364 RESID 34 (S): HA 4.536 4.536 5.089 -0.553 RESID 34 (S): C 172.654 172.654 175.511 -2.857 RESID 34 (S): CA 57.072 57.072 56.596 0.475 RESID 34 (S): CB 65.763 65.763 65.492 0.271 RESID 34 (S): H 9.144 9.144 8.401 0.743 RESID 35 (R): N 122.568 122.568 120.727 1.841 RESID 35 (R): HA 3.362 3.362 3.952 -0.590 RESID 35 (R): C 174.904 174.904 177.963 -3.059 RESID 35 (R): CA 60.234 60.234 59.470 0.764 RESID 35 (R): CB 29.363 29.363 29.423 -0.060 RESID 35 (R): H 8.904 8.904 8.790 0.114 RESID 36 (A): N 120.049 120.049 120.166 -0.117 RESID 36 (A): HA 3.861 3.861 4.105 -0.244 RESID 36 (A): C 177.495 177.495 179.591 -2.096 RESID 36 (A): CA 54.849 54.849 54.582 0.267 RESID 36 (A): CB 17.598 17.598 17.768 -0.170 RESID 36 (A): H 8.120 8.120 8.539 -0.419 RESID 37 (D): N 118.222 118.222 118.952 -0.730 RESID 37 (D): HA 4.313 4.313 4.460 -0.147 RESID 37 (D): C 176.547 176.547 178.018 -1.471 RESID 37 (D): CA 56.653 56.653 57.091 -0.438 RESID 37 (D): CB 40.656 40.656 41.262 -0.606 RESID 37 (D): H 7.877 7.877 7.651 0.226 RESID 38 (A): N 124.726 124.726 123.596 1.130 RESID 38 (A): HA 3.928 3.928 3.929 -0.001 RESID 38 (A): C 175.791 175.791 179.284 -3.493 RESID 38 (A): CA 55.163 55.163 55.348 -0.185 RESID 38 (A): CB 18.040 18.040 18.496 -0.456 RESID 38 (A): H 8.269 8.269 7.391 0.878 RESID 39 (I): N 119.010 119.010 117.777 1.233 RESID 39 (I): HA 3.476 3.476 3.500 -0.024 RESID 39 (I): C 175.129 175.129 178.020 -2.891 RESID 39 (I): CA 65.121 65.121 66.068 -0.947 RESID 39 (I): CB 37.411 37.411 37.620 -0.209 RESID 39 (I): H 7.974 7.974 7.841 0.133 RESID 40 (N): N 117.393 117.393 117.106 0.287 RESID 40 (N): HA 4.332 4.332 4.505 -0.173 RESID 40 (N): C 175.608 175.608 177.422 -1.814 RESID 40 (N): CA 55.865 55.865 55.806 0.059 RESID 40 (N): CB 37.589 37.589 38.686 -1.097 RESID 40 (N): H 8.122 8.122 7.627 0.495 RESID 41 (L): N 123.846 123.846 122.302 1.544 RESID 41 (L): HA 4.127 4.127 3.674 0.453 RESID 41 (L): C 175.147 175.147 177.376 -2.229 RESID 41 (L): CA 57.816 57.816 57.876 -0.060 RESID 41 (L): CB 41.589 41.589 41.386 0.203 RESID 41 (L): H 8.220 8.220 7.475 0.745 RESID 42 (A): N 120.677 120.677 119.670 1.007 RESID 42 (A): HA 3.763 3.763 3.702 0.061 RESID 42 (A): C 176.512 176.512 179.696 -3.184 RESID 42 (A): CA 55.411 55.411 55.330 0.081 RESID 42 (A): CB 17.619 17.619 18.112 -0.493 RESID 42 (A): H 7.959 7.959 7.669 0.290 RESID 43 (Q): N 114.196 114.196 116.974 -2.778 RESID 43 (Q): HA 3.963 3.963 4.025 -0.062 RESID 43 (Q): C 176.189 176.189 178.474 -2.285 RESID 43 (Q): CA 58.629 58.629 58.401 0.228 RESID 43 (Q): CB 27.777 27.777 28.643 -0.866 RESID 43 (Q): H 8.275 8.275 7.626 0.649 RESID 44 (A): N 124.632 124.632 122.503 2.129 RESID 44 (A): HA 4.092 4.092 4.023 0.069 RESID 44 (A): C 178.108 178.108 179.291 -1.183 RESID 44 (A): CA 54.752 54.752 54.676 0.076 RESID 44 (A): CB 17.241 17.241 18.479 -1.238 RESID 44 (A): H 8.134 8.134 7.798 0.336 RESID 45 (I): N 120.659 120.659 118.691 1.968 RESID 45 (I): HA 3.323 3.323 3.683 -0.360 RESID 45 (I): C 176.240 176.240 178.475 -2.235 RESID 45 (I): CA 65.254 65.254 65.460 -0.206 RESID 45 (I): CB 37.531 37.531 37.997 -0.466 RESID 45 (I): H 7.970 7.970 8.053 -0.083 RESID 46 (L): N 117.950 117.950 117.792 0.158 RESID 46 (L): HA 4.223 4.223 4.340 -0.117 RESID 46 (L): C 177.868 177.868 177.712 0.156 RESID 46 (L): CA 57.585 57.585 57.901 -0.316 RESID 46 (L): CB 41.627 41.627 41.088 0.539 RESID 46 (L): H 7.360 7.360 7.544 -0.184 RESID 47 (A): N 120.942 120.942 118.988 1.954 RESID 47 (A): HA 4.072 4.072 4.381 -0.309 RESID 47 (A): C 176.501 176.501 179.310 -2.809 RESID 47 (A): CA 53.869 53.869 53.144 0.725 RESID 47 (A): CB 17.600 17.600 18.029 -0.429 RESID 47 (A): H 8.135 8.135 7.167 0.968 RESID 48 (Q): N 116.773 116.773 118.317 -1.544 RESID 48 (Q): HA 3.947 3.947 4.180 -0.233 RESID 48 (Q): C 173.703 173.703 176.840 -3.137 RESID 48 (Q): CA 57.455 57.455 57.709 -0.254 RESID 48 (Q): CB 27.999 27.999 28.705 -0.706 RESID 48 (Q): H 7.615 7.615 8.160 -0.545 RESID 49 (H): N 116.736 116.736 116.186 0.550 RESID 49 (H): HA 4.686 4.686 4.503 0.183 RESID 49 (H): C 172.191 172.191 173.845 -1.654 RESID 49 (H): CA 53.597 53.597 52.435 1.162 RESID 49 (H): CB 28.298 28.298 26.798 1.500 RESID 49 (H): H 7.373 7.373 7.764 -0.391 RESID 50 (K): N 119.417 119.417 122.698 -3.281 RESID 50 (K): HA 4.048 4.048 4.091 -0.043 RESID 50 (K): C 174.041 174.041 176.717 -2.676 RESID 50 (K): CA 58.207 58.207 57.500 0.707 RESID 50 (K): CB 31.869 31.869 31.637 0.232 RESID 50 (K): H 7.494 7.494 7.609 -0.115 RESID 51 (E): N 117.754 117.754 120.206 -2.452 RESID 51 (E): HA 4.097 4.097 3.839 0.258 RESID 51 (E): C 173.337 173.337 175.449 -2.112 RESID 51 (E): CA 57.273 57.273 57.421 -0.148 RESID 51 (E): CB 28.391 28.391 27.182 1.209 RESID 51 (E): H 8.916 8.916 8.683 0.233 RESID 52 (R): N 118.808 118.808 116.123 2.685 RESID 52 (R): HA 4.511 4.511 4.404 0.106 RESID 52 (R): C 172.824 172.824 173.653 -0.829 RESID 52 (R): CA 55.657 55.657 54.852 0.805 RESID 52 (R): CB 31.484 31.484 31.619 -0.135 RESID 52 (R): H 7.708 7.708 7.650 0.058 RESID 53 (K): N 121.953 121.953 120.657 1.296 RESID 53 (K): HA 4.502 4.502 4.753 -0.251 RESID 53 (K): C 173.892 173.892 174.816 -0.924 RESID 53 (K): CA 56.580 56.580 56.736 -0.156 RESID 53 (K): CB 32.659 32.659 33.004 -0.345 RESID 53 (K): H 8.698 8.698 8.517 0.181 RESID 54 (T): N 109.590 109.590 112.854 -3.264 RESID 54 (T): HA 4.925 4.925 5.037 -0.112 RESID 54 (T): C 171.619 171.619 173.817 -2.198 RESID 54 (T): CA 59.929 59.929 60.941 -1.012 RESID 54 (T): CB 70.010 70.010 70.870 -0.860 RESID 54 (T): H 7.485 7.485 7.798 -0.313 RESID 55 (W): N 125.280 125.280 126.137 -0.857 RESID 55 (W): HA 4.994 4.994 4.965 0.029 RESID 55 (W): C 174.476 174.476 176.303 -1.827 RESID 55 (W): CA 55.069 55.069 56.747 -1.678 RESID 55 (W): CB 31.112 31.112 31.037 0.075 RESID 55 (W): H 9.334 9.334 8.427 0.907 RESID 56 (S): N 122.007 122.007 116.414 5.593 RESID 56 (S): HA 4.681 4.681 4.693 -0.012 RESID 56 (S): C 172.033 172.033 175.806 -3.773 RESID 56 (S): CA 56.530 56.530 57.053 -0.524 RESID 56 (S): CB 65.129 65.129 65.342 -0.213 RESID 56 (S): H 9.350 9.350 8.564 0.786 RESID 57 (L): N 123.899 123.899 122.174 1.725 RESID 57 (L): HA 3.895 3.895 4.951 -1.056 RESID 57 (L): C 175.734 175.734 178.686 -2.952 RESID 57 (L): CA 58.307 58.307 57.508 0.799 RESID 57 (L): CB 40.951 40.951 41.860 -0.909 RESID 57 (L): H 8.828 8.828 8.713 0.115 RESID 58 (D): N 115.249 115.249 117.247 -1.998 RESID 58 (D): HA 4.183 4.183 4.538 -0.355 RESID 58 (D): C 176.605 176.605 177.773 -1.168 RESID 58 (D): CA 57.043 57.043 56.469 0.574 RESID 58 (D): CB 40.308 40.308 41.295 -0.987 RESID 58 (D): H 8.229 8.229 8.288 -0.059 RESID 59 (E): N 118.743 118.743 119.656 -0.913 RESID 59 (E): HA 3.912 3.912 4.301 -0.389 RESID 59 (E): C 176.819 176.819 178.114 -1.295 RESID 59 (E): CA 58.459 58.459 58.639 -0.180 RESID 59 (E): CB 30.086 30.086 29.964 0.122 RESID 59 (E): H 7.589 7.589 7.678 -0.089 RESID 60 (F): N 121.809 121.809 120.157 1.652 RESID 60 (F): HA 4.147 4.147 4.046 0.101 RESID 60 (F): C 174.448 174.448 177.732 -3.284 RESID 60 (F): CA 62.439 62.439 61.843 0.596 RESID 60 (F): CB 38.980 38.980 39.148 -0.168 RESID 60 (F): H 8.055 8.055 7.747 0.308 RESID 61 (V): N 118.759 118.759 115.300 3.459 RESID 61 (V): HA 3.465 3.465 3.610 -0.145 RESID 61 (V): C 175.119 175.119 177.894 -2.775 RESID 61 (V): CA 66.454 66.454 65.924 0.530 RESID 61 (V): CB 31.345 31.345 31.469 -0.124 RESID 61 (V): H 9.098 9.098 7.691 1.407 RESID 62 (Q): N 117.732 117.732 118.180 -0.448 RESID 62 (Q): HA 3.762 3.762 4.133 -0.371 RESID 62 (Q): C 172.363 172.363 177.577 -5.214 RESID 62 (Q): CA 59.025 59.025 58.297 0.728 RESID 62 (Q): CB 27.967 27.967 28.632 -0.665 RESID 62 (Q): H 7.462 7.462 7.864 -0.402 RESID 63 (V): N 113.433 113.433 117.619 -4.186 RESID 63 (V): HA 4.147 4.147 3.741 0.406 RESID 63 (V): C 176.157 176.157 177.785 -1.628 RESID 63 (V): CA 64.982 64.982 64.330 0.652 RESID 63 (V): CB 30.895 30.895 31.872 -0.977 RESID 63 (V): H 6.895 6.895 7.611 -0.716 RESID 64 (V): N 122.958 122.958 121.075 1.883 RESID 64 (V): HA 3.307 3.307 3.646 -0.339 RESID 64 (V): C 176.891 176.891 178.185 -1.294 RESID 64 (V): CA 66.872 66.872 66.693 0.179 RESID 64 (V): CB 31.240 31.240 31.517 -0.277 RESID 64 (V): H 7.908 7.908 8.106 -0.198 RESID 65 (R): N 118.898 118.898 118.958 -0.060 RESID 65 (R): HA 3.754 3.754 4.059 -0.305 RESID 65 (R): C 175.082 175.082 176.610 -1.528 RESID 65 (R): CA 59.710 59.710 57.728 1.982 RESID 65 (R): CB 29.819 29.819 29.784 0.035 RESID 65 (R): H 8.459 8.459 7.297 1.162 RESID 66 (D): N 115.125 115.125 116.138 -1.013 RESID 66 (D): HA 4.326 4.326 4.283 0.043 RESID 66 (D): C 174.721 174.721 175.730 -1.009 RESID 66 (D): CA 55.771 55.771 55.339 0.432 RESID 66 (D): CB 41.983 41.983 40.720 1.263 RESID 66 (D): H 7.446 7.446 8.102 -0.656 RESID 67 (F): N 111.221 111.221 116.319 -5.098 RESID 67 (F): HA 4.691 4.691 4.654 0.037 RESID 67 (F): C 174.114 174.114 176.057 -1.943 RESID 67 (F): CA 58.940 58.940 57.044 1.896 RESID 67 (F): CB 42.781 42.781 40.432 2.349 RESID 67 (F): H 8.044 8.044 7.084 0.960 RESID 68 (S): N 110.726 110.726 117.818 -7.092 RESID 68 (S): HA 4.313 4.313 4.472 -0.159 RESID 68 (S): C 174.559 174.559 174.597 -0.038 RESID 68 (S): CA 58.905 58.905 59.559 -0.654 RESID 68 (S): CB 65.317 65.317 63.423 1.894 RESID 68 (S): H 8.462 8.462 7.900 0.562 RESID 69 (E): N 126.213 126.213 128.999 -2.786 RESID 69 (E): HA 4.650 4.650 4.619 0.031 RESID 69 (E): C 172.201 172.201 175.322 -3.121 RESID 69 (E): CA 55.493 55.493 55.692 -0.199 RESID 69 (E): CB 29.575 29.575 30.629 -1.054 RESID 69 (E): H 9.298 9.298 8.040 1.258 RESID 70 (C): N 124.210 124.210 118.712 5.498 RESID 70 (C): HA 4.310 4.310 4.953 -0.643 RESID 70 (C): C 173.632 173.632 176.762 -3.130 RESID 70 (C): CA 58.718 58.718 56.702 2.016 RESID 70 (C): CB 30.055 30.055 31.524 -1.469 RESID 70 (C): H 7.610 7.610 8.277 -0.667 RESID 71 (G): N 118.767 118.767 109.093 9.674 RESID 71 (G): C 174.447 174.447 175.969 -1.522 RESID 71 (G): CA 47.313 47.313 46.849 0.464 RESID 71 (G): H 8.712 8.712 8.859 -0.147 RESID 72 (S): N 123.624 123.624 117.191 6.433 RESID 72 (S): HA 4.146 4.146 4.343 -0.197 RESID 72 (S): C 175.737 175.737 175.558 0.179 RESID 72 (S): CA 61.353 61.353 58.572 2.781 RESID 72 (S): CB 62.668 62.668 62.892 -0.224 RESID 72 (S): H 10.436 10.436 7.732 2.704 RESID 73 (A): N 128.994 128.994 125.623 3.371 RESID 73 (A): HA 3.991 3.991 4.107 -0.116 RESID 73 (A): C 176.885 176.885 178.915 -2.030 RESID 73 (A): CA 55.115 55.115 54.819 0.296 RESID 73 (A): CB 18.363 18.363 18.307 0.056 RESID 73 (A): H 8.480 8.480 8.538 -0.058 RESID 74 (K): N 119.815 119.815 118.109 1.706 RESID 74 (K): HA 4.146 4.146 4.083 0.063 RESID 74 (K): C 173.942 173.942 177.735 -3.793 RESID 74 (K): CA 58.981 58.981 58.289 0.692 RESID 74 (K): CB 32.424 32.424 32.630 -0.207 RESID 74 (K): H 8.043 8.043 7.803 0.240 RESID 75 (R): N 118.332 118.332 116.743 1.589 RESID 75 (R): HA 4.742 4.742 4.562 0.180 RESID 75 (R): C 173.269 173.269 175.479 -2.210 RESID 75 (R): CA 54.048 54.048 54.912 -0.864 RESID 75 (R): CB 28.796 28.796 29.759 -0.963 RESID 75 (R): H 7.536 7.536 7.998 -0.462 RESID 76 (D): N 115.890 115.890 117.655 -1.765 RESID 76 (D): HA 4.310 4.310 4.273 0.037 RESID 76 (D): C 169.530 169.530 175.877 -6.347 RESID 76 (D): CA 56.876 56.876 55.474 1.402 RESID 76 (D): CB 39.268 39.268 38.574 0.694 RESID 76 (D): H 7.601 7.601 8.272 -0.671 RESID 77 (G): N 100.656 100.656 106.462 -5.806 RESID 77 (G): C 170.735 170.735 173.385 -2.650 RESID 77 (G): CA 56.712 56.712 46.020 10.692 RESID 77 (G): H 8.218 8.218 8.211 0.007 RESID 78 (D): N 118.744 118.744 118.585 0.159 RESID 78 (D): HA 3.085 3.085 4.885 -1.800 RESID 78 (D): C 173.696 173.696 175.518 -1.822 RESID 78 (D): CA 54.461 54.461 52.495 1.966 RESID 78 (D): CB 41.330 41.330 42.161 -0.831 RESID 78 (D): H 6.679 6.679 7.665 -0.986 RESID 79 (L): N 127.557 127.557 124.289 3.268 RESID 79 (L): HA 4.333 4.333 4.804 -0.471 RESID 79 (L): C 175.311 175.311 177.131 -1.820 RESID 79 (L): CA 54.093 54.093 54.158 -0.065 RESID 79 (L): CB 41.896 41.896 42.188 -0.292 RESID 79 (L): H 8.837 8.837 8.201 0.636 RESID 80 (G): N 109.745 109.745 110.517 -0.772 RESID 80 (G): C 169.506 169.506 173.900 -4.394 RESID 80 (G): CA 44.467 44.467 43.858 0.610 RESID 80 (G): H 8.744 8.744 8.334 0.410 RESID 81 (M): N 118.177 118.177 117.969 0.208 RESID 81 (M): HA 4.560 4.560 4.189 0.371 RESID 81 (M): C 173.929 173.929 175.529 -1.600 RESID 81 (M): CA 53.095 53.095 56.334 -3.239 RESID 81 (M): CB 29.720 29.720 31.692 -1.972 RESID 81 (M): H 7.894 7.894 8.007 -0.113 RESID 82 (V): N 129.209 129.209 125.169 4.040 RESID 82 (V): HA 4.257 4.257 4.609 -0.352 RESID 82 (V): C 172.520 172.520 174.347 -1.827 RESID 82 (V): CA 61.786 61.786 60.268 1.518 RESID 82 (V): CB 33.979 33.979 34.876 -0.897 RESID 82 (V): H 9.085 9.085 8.787 0.298 RESID 83 (E): N 125.940 125.940 125.576 0.364 RESID 83 (E): HA 4.949 4.949 5.093 -0.144 RESID 83 (E): C 175.328 175.328 175.513 -0.185 RESID 83 (E): CA 54.236 54.236 54.117 0.119 RESID 83 (E): CB 31.344 31.344 33.219 -1.875 RESID 83 (E): H 8.608 8.608 8.670 -0.062 RESID 84 (S): N 121.587 121.587 117.546 4.041 RESID 84 (S): HA 4.009 4.009 3.744 0.265 RESID 84 (S): C 172.341 172.341 174.954 -2.613 RESID 84 (S): CA 59.451 59.451 58.489 0.962 RESID 84 (S): CB 62.340 62.340 62.777 -0.437 RESID 84 (S): H 8.737 8.737 8.191 0.546 RESID 85 (G): N 114.678 114.678 115.801 -1.123 RESID 85 (G): C 172.501 172.501 174.879 -2.378 RESID 85 (G): CA 45.190 45.190 45.360 -0.170 RESID 85 (G): H 10.247 10.247 8.696 1.551 RESID 86 (T): N 117.468 117.468 116.583 0.885 RESID 86 (T): HA 4.026 4.026 4.352 -0.326 RESID 86 (T): C 172.415 172.415 175.659 -3.244 RESID 86 (T): CA 64.666 64.666 63.190 1.476 RESID 86 (T): CB 69.421 69.421 69.804 -0.383 RESID 86 (T): H 8.398 8.398 7.757 0.641 RESID 87 (Y): N 123.120 123.120 122.098 1.022 RESID 87 (Y): HA 4.355 4.355 4.307 0.048 RESID 87 (Y): C 172.035 172.035 175.839 -3.804 RESID 87 (Y): CA 57.361 57.361 58.658 -1.298 RESID 87 (Y): CB 38.651 38.651 38.687 -0.036 RESID 87 (Y): H 8.869 8.869 8.410 0.459 RESID 88 (T): N 109.212 109.212 111.899 -2.687 RESID 88 (T): HA 4.304 4.304 4.391 -0.087 RESID 88 (T): C 172.134 172.134 174.775 -2.641 RESID 88 (T): CA 61.468 61.468 61.131 0.337 RESID 88 (T): CB 70.553 70.553 70.097 0.456 RESID 88 (T): H 7.339 7.339 7.990 -0.651 RESID 89 (E): N 122.460 122.460 123.287 -0.827 RESID 89 (E): HA 4.058 4.058 3.811 0.247 RESID 89 (E): C 175.844 175.844 177.702 -1.858 RESID 89 (E): CA 59.853 59.853 58.876 0.977 RESID 89 (E): CB 29.322 29.322 29.633 -0.311 RESID 89 (E): H 8.819 8.819 8.556 0.263 RESID 90 (G): N 107.861 107.861 112.979 -5.118 RESID 90 (G): C 172.835 172.835 174.431 -1.596 RESID 90 (G): CA 46.411 46.411 45.454 0.957 RESID 90 (G): H 8.734 8.734 9.140 -0.406 RESID 91 (F): N 120.792 120.792 122.861 -2.069 RESID 91 (F): HA 3.691 3.691 4.450 -0.759 RESID 91 (F): C 173.756 173.756 175.329 -1.573 RESID 91 (F): CA 60.625 60.625 60.622 0.003 RESID 91 (F): CB 39.869 39.869 40.318 -0.449 RESID 91 (F): H 7.392 7.392 7.700 -0.308 RESID 92 (D): N 119.990 119.990 117.995 1.995 RESID 92 (D): HA 4.473 4.473 4.683 -0.210 RESID 92 (D): C 176.108 176.108 178.753 -2.645 RESID 92 (D): CA 57.792 57.792 57.278 0.514 RESID 92 (D): CB 40.222 40.222 40.300 -0.078 RESID 92 (D): H 8.339 8.339 8.223 0.116 RESID 93 (T): N 114.592 114.592 114.175 0.417 RESID 93 (T): HA 3.807 3.807 4.186 -0.379 RESID 93 (T): C 173.478 173.478 175.650 -2.172 RESID 93 (T): CA 66.000 66.000 64.856 1.144 RESID 93 (T): CB 68.763 68.763 69.016 -0.253 RESID 93 (T): H 8.609 8.609 8.245 0.364 RESID 94 (V): N 118.669 118.669 119.979 -1.310 RESID 94 (V): HA 3.688 3.688 4.079 -0.391 RESID 94 (V): C 176.137 176.137 177.423 -1.286 RESID 94 (V): CA 64.692 64.692 63.585 1.107 RESID 94 (V): CB 32.207 32.207 31.737 0.470 RESID 94 (V): H 6.772 6.772 7.334 -0.562 RESID 95 (A): N 123.356 123.356 123.013 0.343 RESID 95 (A): HA 3.128 3.128 3.729 -0.601 RESID 95 (A): C 177.254 177.254 178.171 -0.917 RESID 95 (A): CA 55.202 55.202 54.842 0.360 RESID 95 (A): CB 17.905 17.905 17.983 -0.078 RESID 95 (A): H 8.890 8.890 8.145 0.745 RESID 96 (F): N 111.667 111.667 113.586 -1.919 RESID 96 (F): HA 4.170 4.170 4.622 -0.452 RESID 96 (F): C 171.898 171.898 177.443 -5.545 RESID 96 (F): CA 61.633 61.633 58.653 2.980 RESID 96 (F): CB 36.448 36.448 39.181 -2.733 RESID 96 (F): H 8.431 8.431 7.832 0.599 RESID 97 (S): N 113.144 113.144 116.379 -3.235 RESID 97 (S): HA 4.635 4.635 4.518 0.117 RESID 97 (S): C 172.020 172.020 175.011 -2.991 RESID 97 (S): CA 58.521 58.521 59.906 -1.385 RESID 97 (S): CB 64.820 64.820 63.913 0.907 RESID 97 (S): H 7.348 7.348 7.735 -0.387 RESID 98 (L): N 121.390 121.390 120.911 0.479 RESID 98 (L): HA 4.131 4.131 4.152 -0.021 RESID 98 (L): C 175.754 175.754 176.655 -0.901 RESID 98 (L): CA 55.059 55.059 55.435 -0.376 RESID 98 (L): CB 42.757 42.757 41.742 1.015 RESID 98 (L): H 6.790 6.790 7.940 -1.150 RESID 99 (K): N 124.409 124.409 119.494 4.915 RESID 99 (K): HA 4.245 4.245 4.332 -0.087 RESID 99 (K): C 173.517 173.517 176.258 -2.741 RESID 99 (K): CA 55.439 55.439 55.501 -0.062 RESID 99 (K): CB 32.792 32.792 33.792 -1.000 RESID 99 (K): H 9.086 9.086 8.412 0.674 RESID 100 (S): N 115.642 115.642 115.176 0.466 RESID 100 (S): HA 3.294 3.294 4.135 -0.841 RESID 100 (S): C 172.722 172.722 175.575 -2.853 RESID 100 (S): CA 60.816 60.816 60.764 0.052 RESID 100 (S): CB 62.342 62.342 63.066 -0.724 RESID 100 (S): H 8.469 8.469 8.432 0.037 RESID 101 (G): N 114.871 114.871 113.579 1.292 RESID 101 (G): C 169.465 169.465 173.251 -3.786 RESID 101 (G): CA 45.415 45.415 45.484 -0.069 RESID 101 (G): H 8.486 8.486 8.559 -0.073 RESID 102 (E): N 119.387 119.387 117.287 2.100 RESID 102 (E): HA 4.742 4.742 4.863 -0.121 RESID 102 (E): C 171.675 171.675 174.697 -3.022 RESID 102 (E): CA 55.276 55.276 54.578 0.698 RESID 102 (E): CB 32.307 32.307 34.428 -2.121 RESID 102 (E): H 7.594 7.594 7.599 -0.005 RESID 103 (V): N 119.700 119.700 121.728 -2.028 RESID 103 (V): HA 4.836 4.836 4.298 0.538 RESID 103 (V): C 173.611 173.611 176.019 -2.408 RESID 103 (V): CA 58.953 58.953 61.421 -2.468 RESID 103 (V): CB 33.653 33.653 33.796 -0.143 RESID 103 (V): H 7.884 7.884 8.578 -0.694 RESID 104 (S): N 123.705 123.705 123.950 -0.245 RESID 104 (S): HA 4.045 4.045 4.460 -0.415 RESID 104 (S): C 170.420 170.420 174.473 -4.053 RESID 104 (S): CA 58.515 58.515 57.711 0.804 RESID 104 (S): CB 66.400 66.400 63.891 2.509 RESID 104 (S): H 9.056 9.056 8.688 0.368 RESID 105 (A): N 117.355 117.355 122.818 -5.463 RESID 105 (A): HA 4.395 4.395 4.325 0.070 RESID 105 (A): C 172.593 172.593 176.411 -3.818 RESID 105 (A): CA 51.112 51.112 51.251 -0.139 RESID 105 (A): CB 16.566 16.566 18.011 -1.445 RESID 105 (A): H 7.269 7.269 8.335 -1.066 RESID 106 (P): HA 4.684 4.684 4.325 0.359 RESID 106 (P): C 174.527 174.527 175.663 -1.136 RESID 106 (P): CA 63.191 63.191 62.633 0.558 RESID 106 (P): CB 30.197 30.197 30.712 -0.514 RESID 107 (V): N 124.996 124.996 125.048 -0.052 RESID 107 (V): HA 4.410 4.410 4.070 0.340 RESID 107 (V): C 171.642 171.642 175.630 -3.988 RESID 107 (V): CA 60.030 60.030 62.975 -2.945 RESID 107 (V): CB 34.707 34.707 32.895 1.812 RESID 107 (V): H 8.969 8.969 7.950 1.019 RESID 108 (E): N 128.257 128.257 127.351 0.906 RESID 108 (E): HA 5.188 5.188 5.051 0.137 RESID 108 (E): C 173.786 173.786 175.402 -1.616 RESID 108 (E): CA 56.033 56.033 55.367 0.666 RESID 108 (E): CB 31.648 31.648 32.965 -1.317 RESID 108 (E): H 8.971 8.971 8.642 0.329 RESID 109 (T): N 115.774 115.774 120.052 -4.278 RESID 109 (T): HA 4.828 4.828 4.810 0.018 RESID 109 (T): C 173.458 173.458 174.494 -1.036 RESID 109 (T): CA 61.175 61.175 60.246 0.929 RESID 109 (T): CB 72.651 72.651 71.009 1.642 RESID 109 (T): H 9.378 9.378 8.733 0.645 RESID 110 (E): N 118.681 118.681 120.255 -1.574 RESID 110 (E): HA 4.354 4.354 4.108 0.246 RESID 110 (E): C 174.619 174.619 177.604 -2.985 RESID 110 (E): CA 58.130 58.130 58.538 -0.408 RESID 110 (E): CB 28.500 28.500 29.145 -0.645 RESID 110 (E): H 9.445 9.445 8.852 0.593 RESID 111 (L): N 118.396 118.396 118.471 -0.075 RESID 111 (L): HA 4.235 4.235 4.406 -0.171 RESID 111 (L): C 173.650 173.650 177.500 -3.850 RESID 111 (L): CA 55.074 55.074 55.830 -0.756 RESID 111 (L): CB 41.376 41.376 42.611 -1.235 RESID 111 (L): H 8.849 8.849 7.803 1.046 RESID 112 (G): N 103.523 103.523 102.929 0.594 RESID 112 (G): C 166.641 166.641 172.070 -5.429 RESID 112 (G): CA 43.820 43.820 45.204 -1.384 RESID 112 (G): H 7.437 7.437 7.668 -0.231 RESID 113 (V): N 121.766 121.766 121.647 0.119 RESID 113 (V): HA 4.636 4.636 4.911 -0.275 RESID 113 (V): C 171.516 171.516 175.670 -4.154 RESID 113 (V): CA 61.125 61.125 61.886 -0.761 RESID 113 (V): CB 32.510 32.510 32.119 0.391 RESID 113 (V): H 8.870 8.870 8.296 0.574 RESID 114 (H): N 125.383 125.383 127.304 -1.921 RESID 114 (H): HA 5.669 5.669 5.658 0.011 RESID 114 (H): C 174.524 174.524 173.953 0.571 RESID 114 (H): CA 53.960 53.960 54.324 -0.364 RESID 114 (H): CB 30.978 30.978 33.158 -2.180 RESID 114 (H): H 9.850 9.850 9.248 0.602 RESID 115 (L): N 117.609 117.609 123.293 -5.684 RESID 115 (L): HA 4.330 4.330 4.640 -0.310 RESID 115 (L): C 172.779 172.779 175.150 -2.371 RESID 115 (L): CA 54.545 54.545 54.727 -0.182 RESID 115 (L): CB 43.651 43.651 44.490 -0.839 RESID 115 (L): H 8.459 8.459 8.334 0.125 RESID 116 (I): N 124.233 124.233 124.567 -0.334 RESID 116 (I): HA 4.391 4.391 4.901 -0.510 RESID 116 (I): C 169.528 169.528 174.173 -4.645 RESID 116 (I): CA 60.408 60.408 59.075 1.333 RESID 116 (I): CB 40.360 40.360 39.705 0.655 RESID 116 (I): H 8.597 8.597 8.067 0.530 RESID 117 (Y): N 126.661 126.661 121.626 5.035 RESID 117 (Y): HA 5.020 5.020 4.921 0.099 RESID 117 (Y): C 171.915 171.915 172.554 -0.639 RESID 117 (Y): CA 54.073 54.073 55.616 -1.543 RESID 117 (Y): CB 40.842 40.842 41.208 -0.366 RESID 117 (Y): H 8.646 8.646 7.670 0.976 RESID 118 (R): N 126.514 126.514 122.775 3.739 RESID 118 (R): HA 4.686 4.686 4.312 0.374 RESID 118 (R): C 171.048 171.048 173.713 -2.665 RESID 118 (R): CA 54.269 54.269 54.439 -0.170 RESID 118 (R): CB 30.628 30.628 31.794 -1.166 RESID 118 (R): H 7.162 7.162 7.960 -0.798 RESID 119 (V): N 124.856 124.856 123.572 1.284 RESID 119 (V): HA 3.446 3.446 4.175 -0.729 RESID 119 (V): C 171.576 171.576 175.065 -3.489 RESID 119 (V): CA 62.315 62.315 58.592 3.723 RESID 119 (V): CB 32.676 32.676 34.009 -1.333 RESID 119 (V): H 7.418 7.418 7.944 -0.526 N HA C CA CB H RESID 3 (E): -0.458 0.024 -2.342 0.031 0.477 -0.514 RESID 4 (R): -2.286 -0.053 -3.634 0.175 2.367 -0.480 RESID 5 (H): 2.334 0.730 -1.988 -2.398 -1.238 0.615 RESID 6 (F): 2.002 1.600 -1.294 1.077 3.701 0.067 RESID 7 (Y): 2.670 0.491 -0.822 -0.721 2.811 1.232 RESID 8 (H): -1.738 0.379 -2.712 1.123 2.348 0.789 RESID 9 (V): 2.393 -0.416 -4.116 0.638 0.979 0.843 RESID 10 (L): -3.446 -0.245 -4.134 -1.544 2.911 -1.048 RESID 11 (V): 2.111 -0.349 -1.869 -0.151 0.064 0.771 RESID 12 (K): -3.006 -0.333 -5.130 0.079 0.760 0.470 RESID 13 (H): -6.530 -0.332 -1.958 -1.052 1.136 -1.797 RESID 14 (K): -6.141 -0.065 -3.619 1.963 0.339 0.805 RESID 15 (D): 1.250 0.655 -2.868 0.588 0.532 1.886 RESID 16 (V): -3.072 0.306 -3.451 -1.475 -1.080 -0.333 RESID 17 (R): -0.385 -0.194 -2.227 0.736 -0.856 -0.205 RESID 18 (R): -0.363 -0.073 -3.477 -0.557 -0.010 -0.119 RESID 19 (P): ----- -0.314 -5.443 -0.928 -4.662 ----- RESID 20 (S): 4.755 0.682 -3.296 -0.833 1.138 0.585 RESID 21 (S): -1.552 -0.072 0.222 0.077 0.318 0.670 RESID 22 (L): 2.099 0.100 -2.802 0.907 2.035 0.195 RESID 23 (A): 0.121 -0.709 0.617 0.921 -2.000 0.076 RESID 24 (P): ----- 0.014 -0.724 0.366 -0.618 ----- RESID 25 (R): -5.125 -0.366 -3.718 0.937 -0.058 -0.379 RESID 26 (N): 1.733 -0.112 -2.761 -0.747 -2.814 -0.989 RESID 27 (K): 2.092 -0.575 -2.294 0.726 0.496 -1.030 RESID 28 (G): 3.820 ----- -1.910 -0.541 ----- 0.306 RESID 29 (E): 1.147 -0.424 -1.611 1.482 -0.934 0.441 RESID 30 (K): 3.139 -0.381 -1.982 1.756 -3.177 0.363 RESID 31 (I): 3.931 -0.239 -2.809 -2.628 -3.888 -0.380 RESID 32 (T): -5.406 -0.114 -2.103 -0.299 0.416 0.094 RESID 33 (R): 1.593 0.179 -5.283 -1.083 -1.193 -0.726 RESID 34 (S): 4.364 -0.553 -2.857 0.475 0.271 0.743 RESID 35 (R): 1.841 -0.590 -3.059 0.764 -0.060 0.114 RESID 36 (A): -0.117 -0.244 -2.096 0.267 -0.170 -0.419 RESID 37 (D): -0.730 -0.147 -1.471 -0.438 -0.606 0.226 RESID 38 (A): 1.130 -0.001 -3.493 -0.185 -0.456 0.878 RESID 39 (I): 1.233 -0.024 -2.891 -0.947 -0.209 0.133 RESID 40 (N): 0.287 -0.173 -1.814 0.059 -1.097 0.495 RESID 41 (L): 1.544 0.453 -2.229 -0.060 0.203 0.745 RESID 42 (A): 1.007 0.061 -3.184 0.081 -0.493 0.290 RESID 43 (Q): -2.778 -0.062 -2.285 0.228 -0.866 0.649 RESID 44 (A): 2.129 0.069 -1.183 0.076 -1.238 0.336 RESID 45 (I): 1.968 -0.360 -2.235 -0.206 -0.466 -0.083 RESID 46 (L): 0.158 -0.117 0.156 -0.316 0.539 -0.184 RESID 47 (A): 1.954 -0.309 -2.809 0.725 -0.429 0.968 RESID 48 (Q): -1.544 -0.233 -3.137 -0.254 -0.706 -0.545 RESID 49 (H): 0.550 0.183 -1.654 1.162 1.500 -0.391 RESID 50 (K): -3.281 -0.043 -2.676 0.707 0.232 -0.115 RESID 51 (E): -2.452 0.258 -2.112 -0.148 1.209 0.233 RESID 52 (R): 2.685 0.106 -0.829 0.805 -0.135 0.058 RESID 53 (K): 1.296 -0.251 -0.924 -0.156 -0.345 0.181 RESID 54 (T): -3.264 -0.112 -2.198 -1.012 -0.860 -0.313 RESID 55 (W): -0.857 0.029 -1.827 -1.678 0.075 0.907 RESID 56 (S): 5.593 -0.012 -3.773 -0.524 -0.213 0.786 RESID 57 (L): 1.725 -1.056 -2.952 0.799 -0.909 0.115 RESID 58 (D): -1.998 -0.355 -1.168 0.574 -0.987 -0.059 RESID 59 (E): -0.913 -0.389 -1.295 -0.180 0.122 -0.089 RESID 60 (F): 1.652 0.101 -3.284 0.596 -0.168 0.308 RESID 61 (V): 3.459 -0.145 -2.775 0.530 -0.124 1.407 RESID 62 (Q): -0.448 -0.371 -5.214 0.728 -0.665 -0.402 RESID 63 (V): -4.186 0.406 -1.628 0.652 -0.977 -0.716 RESID 64 (V): 1.883 -0.339 -1.294 0.179 -0.277 -0.198 RESID 65 (R): -0.060 -0.305 -1.528 1.982 0.035 1.162 RESID 66 (D): -1.013 0.043 -1.009 0.432 1.263 -0.656 RESID 67 (F): -5.098 0.037 -1.943 1.896 2.349 0.960 RESID 68 (S): -7.092 -0.159 -0.038 -0.654 1.894 0.562 RESID 69 (E): -2.786 0.031 -3.121 -0.199 -1.054 1.258 RESID 70 (C): 5.498 -0.643 -3.130 2.016 -1.469 -0.667 RESID 71 (G): 9.674 ----- -1.522 0.464 ----- -0.147 RESID 72 (S): 6.433 -0.197 0.179 2.781 -0.224 2.704 RESID 73 (A): 3.371 -0.116 -2.030 0.296 0.056 -0.058 RESID 74 (K): 1.706 0.063 -3.793 0.692 -0.207 0.240 RESID 75 (R): 1.589 0.180 -2.210 -0.864 -0.963 -0.462 RESID 76 (D): -1.765 0.037 -6.347 1.402 0.694 -0.671 RESID 77 (G): -5.806 ----- -2.650 10.692 ----- 0.007 RESID 78 (D): 0.159 -1.800 -1.822 1.966 -0.831 -0.986 RESID 79 (L): 3.268 -0.471 -1.820 -0.065 -0.292 0.636 RESID 80 (G): -0.772 ----- -4.394 0.610 ----- 0.410 RESID 81 (M): 0.208 0.371 -1.600 -3.239 -1.972 -0.113 RESID 82 (V): 4.040 -0.352 -1.827 1.518 -0.897 0.298 RESID 83 (E): 0.364 -0.144 -0.185 0.119 -1.875 -0.062 RESID 84 (S): 4.041 0.265 -2.613 0.962 -0.437 0.546 RESID 85 (G): -1.123 ----- -2.378 -0.170 ----- 1.551 RESID 86 (T): 0.885 -0.326 -3.244 1.476 -0.383 0.641 RESID 87 (Y): 1.022 0.048 -3.804 -1.298 -0.036 0.459 RESID 88 (T): -2.687 -0.087 -2.641 0.337 0.456 -0.651 RESID 89 (E): -0.827 0.247 -1.858 0.977 -0.311 0.263 RESID 90 (G): -5.118 ----- -1.596 0.957 ----- -0.406 RESID 91 (F): -2.069 -0.759 -1.573 0.003 -0.449 -0.308 RESID 92 (D): 1.995 -0.210 -2.645 0.514 -0.078 0.116 RESID 93 (T): 0.417 -0.379 -2.172 1.144 -0.253 0.364 RESID 94 (V): -1.310 -0.391 -1.286 1.107 0.470 -0.562 RESID 95 (A): 0.343 -0.601 -0.917 0.360 -0.078 0.745 RESID 96 (F): -1.919 -0.452 -5.545 2.980 -2.733 0.599 RESID 97 (S): -3.235 0.117 -2.991 -1.385 0.907 -0.387 RESID 98 (L): 0.479 -0.021 -0.901 -0.376 1.015 -1.150 RESID 99 (K): 4.915 -0.087 -2.741 -0.062 -1.000 0.674 RESID 100 (S): 0.466 -0.841 -2.853 0.052 -0.724 0.037 RESID 101 (G): 1.292 ----- -3.786 -0.069 ----- -0.073 RESID 102 (E): 2.100 -0.121 -3.022 0.698 -2.121 -0.005 RESID 103 (V): -2.028 0.538 -2.408 -2.468 -0.143 -0.694 RESID 104 (S): -0.245 -0.415 -4.053 0.804 2.509 0.368 RESID 105 (A): -5.463 0.070 -3.818 -0.139 -1.445 -1.066 RESID 106 (P): ----- 0.359 -1.136 0.558 -0.514 ----- RESID 107 (V): -0.052 0.340 -3.988 -2.945 1.812 1.019 RESID 108 (E): 0.906 0.137 -1.616 0.666 -1.317 0.329 RESID 109 (T): -4.278 0.018 -1.036 0.929 1.642 0.645 RESID 110 (E): -1.574 0.246 -2.985 -0.408 -0.645 0.593 RESID 111 (L): -0.075 -0.171 -3.850 -0.756 -1.235 1.046 RESID 112 (G): 0.594 ----- -5.429 -1.384 ----- -0.231 RESID 113 (V): 0.119 -0.275 -4.154 -0.761 0.391 0.574 RESID 114 (H): -1.921 0.011 0.571 -0.364 -2.180 0.602 RESID 115 (L): -5.684 -0.310 -2.371 -0.182 -0.839 0.125 RESID 116 (I): -0.334 -0.510 -4.645 1.333 0.655 0.530 RESID 117 (Y): 5.035 0.099 -0.639 -1.543 -0.366 0.976 RESID 118 (R): 3.739 0.374 -2.665 -0.170 -1.166 -0.798 RESID 119 (V): 1.284 -0.729 -3.489 3.723 -1.333 -0.526 DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 115 Average Difference: -0.116 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 118 Average Difference: 0.099 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 2.813 ppm Count: 118 Average Difference: 2.475 +/- 1.342 ppm DATA CS_STAT_INFO CA RMS: 1.500 ppm Count: 118 Average Difference: -0.248 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 110 Average Difference: 0.211 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 115 Average Difference: -0.159 +/- 0.683 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 114.985 114.985 113.141 1.844 RESID 2 (T): HA 4.233 4.233 4.550 -0.317 RESID 2 (T): C 170.697 170.697 172.473 -1.776 RESID 2 (T): CA 61.775 61.775 61.706 0.069 RESID 2 (T): CB 69.429 69.429 71.930 -2.501 RESID 2 (T): H 8.140 8.140 8.281 -0.141 RESID 3 (E): N 121.736 121.736 120.853 0.883 RESID 3 (E): HA 5.206 5.206 5.306 -0.100 RESID 3 (E): C 173.028 173.028 175.888 -2.860 RESID 3 (E): CA 54.900 54.900 55.111 -0.211 RESID 3 (E): CB 31.659 31.659 31.632 0.027 RESID 3 (E): H 8.108 8.108 8.515 -0.407 RESID 4 (R): N 120.713 120.713 123.555 -2.842 RESID 4 (R): HA 4.360 4.360 4.557 -0.197 RESID 4 (R): C 170.103 170.103 173.710 -3.607 RESID 4 (R): CA 53.816 53.816 53.943 -0.126 RESID 4 (R): CB 35.162 35.162 33.452 1.710 RESID 4 (R): H 8.309 8.309 8.560 -0.251 RESID 5 (H): N 121.423 121.423 117.193 4.230 RESID 5 (H): HA 5.197 5.197 4.784 0.413 RESID 5 (H): C 170.917 170.917 173.214 -2.297 RESID 5 (H): CA 52.151 52.151 54.003 -1.852 RESID 5 (H): CB 29.920 29.920 30.396 -0.476 RESID 5 (H): H 8.591 8.591 7.869 0.722 RESID 6 (F): N 122.961 122.961 119.007 3.954 RESID 6 (F): HA 6.042 6.042 4.434 1.608 RESID 6 (F): C 171.599 171.599 173.049 -1.450 RESID 6 (F): CA 55.284 55.284 54.694 0.590 RESID 6 (F): CB 43.276 43.276 39.855 3.421 RESID 6 (F): H 7.523 7.523 7.812 -0.289 RESID 7 (Y): N 119.822 119.822 117.083 2.739 RESID 7 (Y): HA 5.692 5.692 5.171 0.521 RESID 7 (Y): C 173.785 173.785 175.016 -1.231 RESID 7 (Y): CA 55.865 55.865 56.570 -0.705 RESID 7 (Y): CB 44.067 44.067 41.183 2.884 RESID 7 (Y): H 9.313 9.313 8.180 1.133 RESID 8 (H): N 114.648 114.648 116.647 -1.999 RESID 8 (H): HA 6.178 6.178 5.741 0.437 RESID 8 (H): C 170.959 170.959 174.016 -3.057 RESID 8 (H): CA 54.875 54.875 53.439 1.436 RESID 8 (H): CB 36.453 36.453 34.251 2.203 RESID 8 (H): H 9.369 9.369 8.570 0.799 RESID 9 (V): N 120.650 120.650 119.195 1.455 RESID 9 (V): HA 3.561 3.561 3.946 -0.385 RESID 9 (V): C 170.078 170.078 173.999 -3.921 RESID 9 (V): CA 61.367 61.367 61.361 0.006 RESID 9 (V): CB 34.926 34.926 34.429 0.497 RESID 9 (V): H 8.936 8.936 8.079 0.857 RESID 10 (L): N 125.870 125.870 129.598 -3.728 RESID 10 (L): HA 4.614 4.614 5.082 -0.468 RESID 10 (L): C 171.186 171.186 175.113 -3.927 RESID 10 (L): CA 52.217 52.217 53.511 -1.294 RESID 10 (L): CB 46.523 46.523 43.671 2.852 RESID 10 (L): H 7.452 7.452 8.785 -1.333 RESID 11 (V): N 128.355 128.355 125.816 2.539 RESID 11 (V): HA 4.086 4.086 4.427 -0.341 RESID 11 (V): C 173.155 173.155 174.499 -1.344 RESID 11 (V): CA 61.124 61.124 61.943 -0.819 RESID 11 (V): CB 32.522 32.522 33.816 -1.294 RESID 11 (V): H 9.422 9.422 8.817 0.605 RESID 12 (K): N 123.610 123.610 128.059 -4.449 RESID 12 (K): HA 4.215 4.215 4.506 -0.291 RESID 12 (K): C 170.645 170.645 174.645 -4.000 RESID 12 (K): CA 56.259 56.259 55.971 0.288 RESID 12 (K): CB 34.702 34.702 34.382 0.320 RESID 12 (K): H 9.071 9.071 8.731 0.340 RESID 13 (H): N 110.414 110.414 116.212 -5.798 RESID 13 (H): HA 4.396 4.396 4.739 -0.343 RESID 13 (H): C 172.651 172.651 174.730 -2.079 RESID 13 (H): CA 54.368 54.368 55.725 -1.357 RESID 13 (H): CB 33.731 33.731 32.716 1.015 RESID 13 (H): H 6.186 6.186 8.012 -1.826 RESID 14 (K): N 115.373 115.373 120.754 -5.381 RESID 14 (K): HA 4.074 4.074 4.005 0.069 RESID 14 (K): C 172.860 172.860 176.533 -3.673 RESID 14 (K): CA 58.131 58.131 57.252 0.879 RESID 14 (K): CB 32.074 32.074 31.767 0.307 RESID 14 (K): H 9.074 9.074 8.197 0.877 RESID 15 (D): N 119.786 119.786 118.262 1.524 RESID 15 (D): HA 5.117 5.117 4.564 0.553 RESID 15 (D): C 173.969 173.969 176.854 -2.885 RESID 15 (D): CA 54.644 54.644 54.105 0.539 RESID 15 (D): CB 41.772 41.772 41.428 0.344 RESID 15 (D): H 8.951 8.951 7.244 1.707 RESID 16 (V): N 113.297 113.297 117.875 -4.578 RESID 16 (V): HA 4.353 4.353 4.008 0.345 RESID 16 (V): C 172.635 172.635 176.339 -3.704 RESID 16 (V): CA 60.510 60.510 61.770 -1.260 RESID 16 (V): CB 31.450 31.450 32.253 -0.803 RESID 16 (V): H 6.826 6.826 7.365 -0.539 RESID 17 (R): N 119.898 119.898 120.129 -0.231 RESID 17 (R): HA 3.990 3.990 4.173 -0.183 RESID 17 (R): C 174.690 174.690 177.140 -2.450 RESID 17 (R): CA 58.501 58.501 58.285 0.216 RESID 17 (R): CB 29.664 29.664 30.517 -0.853 RESID 17 (R): H 8.305 8.305 8.405 -0.100 RESID 18 (R): N 116.580 116.580 117.403 -0.823 RESID 18 (R): HA 4.643 4.643 4.763 -0.120 RESID 18 (R): C 171.330 171.330 174.295 -2.965 RESID 18 (R): CA 53.059 53.059 54.147 -1.088 RESID 18 (R): CB 29.538 29.538 30.056 -0.518 RESID 18 (R): H 8.304 8.304 8.274 0.030 RESID 19 (P): HA 4.177 4.177 4.442 -0.265 RESID 19 (P): C 171.575 171.575 176.958 -5.383 RESID 19 (P): CA 62.693 62.693 63.482 -0.789 RESID 19 (P): CB 27.756 27.756 32.097 -4.341 RESID 20 (S): N 119.112 119.112 115.108 4.004 RESID 20 (S): HA 5.172 5.172 4.503 0.669 RESID 20 (S): C 171.036 171.036 173.672 -2.636 RESID 20 (S): CA 56.630 56.630 58.196 -1.566 RESID 20 (S): CB 65.310 65.310 63.870 1.440 RESID 20 (S): H 8.587 8.587 8.013 0.574 RESID 21 (S): N 116.758 116.758 118.961 -2.203 RESID 21 (S): HA 4.448 4.448 4.578 -0.130 RESID 21 (S): C 173.204 173.204 172.745 0.459 RESID 21 (S): CA 57.984 57.984 57.806 0.178 RESID 21 (S): CB 63.579 63.579 63.420 0.158 RESID 21 (S): H 9.000 9.000 8.409 0.591 RESID 22 (L): N 129.332 129.332 125.712 3.620 RESID 22 (L): HA 4.560 4.560 4.566 -0.006 RESID 22 (L): C 172.591 172.591 176.203 -3.612 RESID 22 (L): CA 53.332 53.332 52.441 0.891 RESID 22 (L): CB 41.996 41.996 39.589 2.408 RESID 22 (L): H 8.292 8.292 8.621 -0.329 RESID 23 (A): N 125.266 125.266 126.282 -1.016 RESID 23 (A): HA 4.174 4.174 4.807 -0.633 RESID 23 (A): C 176.009 176.009 176.069 -0.060 RESID 23 (A): CA 50.357 50.357 49.735 0.622 RESID 23 (A): CB 18.298 18.298 19.361 -1.063 RESID 23 (A): H 7.521 7.521 7.595 -0.074 RESID 24 (P): HA 4.406 4.406 4.392 0.014 RESID 24 (P): C 175.951 175.951 177.086 -1.135 RESID 24 (P): CA 64.918 64.918 64.493 0.425 RESID 24 (P): CB 31.480 31.480 31.924 -0.444 RESID 25 (R): N 113.570 113.570 118.329 -4.759 RESID 25 (R): HA 3.997 3.997 4.377 -0.380 RESID 25 (R): C 173.076 173.076 176.203 -3.127 RESID 25 (R): CA 57.993 57.993 56.941 1.052 RESID 25 (R): CB 29.623 29.623 29.858 -0.235 RESID 25 (R): H 7.997 7.997 8.334 -0.337 RESID 26 (N): N 118.698 118.698 118.255 0.443 RESID 26 (N): HA 4.684 4.684 4.877 -0.193 RESID 26 (N): C 171.211 171.211 173.664 -2.453 RESID 26 (N): CA 51.481 51.481 51.801 -0.320 RESID 26 (N): CB 36.343 36.343 38.327 -1.984 RESID 26 (N): H 7.314 7.314 8.168 -0.854 RESID 27 (K): N 122.069 122.069 119.911 2.158 RESID 27 (K): HA 3.545 3.545 4.211 -0.666 RESID 27 (K): C 175.308 175.308 177.649 -2.341 RESID 27 (K): CA 58.932 58.932 57.788 1.144 RESID 27 (K): CB 32.223 32.223 32.152 0.071 RESID 27 (K): H 6.739 6.739 7.730 -0.991 RESID 28 (G): N 115.186 115.186 109.680 5.506 RESID 28 (G): C 172.044 172.044 173.880 -1.836 RESID 28 (G): CA 44.167 44.167 44.671 -0.504 RESID 28 (G): H 9.170 9.170 8.586 0.584 RESID 29 (E): N 123.612 123.612 122.441 1.171 RESID 29 (E): HA 3.988 3.988 4.383 -0.395 RESID 29 (E): C 173.511 173.511 175.155 -1.644 RESID 29 (E): CA 57.456 57.456 56.073 1.383 RESID 29 (E): CB 29.848 29.848 30.875 -1.028 RESID 29 (E): H 8.247 8.247 7.811 0.436 RESID 30 (K): N 127.143 127.143 124.446 2.697 RESID 30 (K): HA 4.136 4.136 4.583 -0.447 RESID 30 (K): C 173.356 173.356 175.510 -2.154 RESID 30 (K): CA 57.006 57.006 55.191 1.815 RESID 30 (K): CB 32.352 32.352 35.505 -3.153 RESID 30 (K): H 8.580 8.580 8.362 0.218 RESID 31 (I): N 125.431 125.431 123.840 1.591 RESID 31 (I): HA 4.126 4.126 4.274 -0.148 RESID 31 (I): C 172.968 172.968 176.169 -3.201 RESID 31 (I): CA 58.365 58.365 61.019 -2.654 RESID 31 (I): CB 35.846 35.846 38.379 -2.533 RESID 31 (I): H 8.136 8.136 8.503 -0.367 RESID 32 (T): N 116.000 116.000 120.461 -4.461 RESID 32 (T): HA 4.391 4.391 4.429 -0.038 RESID 32 (T): C 172.242 172.242 175.142 -2.900 RESID 32 (T): CA 60.626 60.626 60.621 0.005 RESID 32 (T): CB 69.692 69.692 69.196 0.496 RESID 32 (T): H 8.501 8.501 8.549 -0.048 RESID 33 (R): N 122.696 122.696 121.548 1.148 RESID 33 (R): HA 4.516 4.516 4.395 0.121 RESID 33 (R): C 171.016 171.016 175.940 -4.924 RESID 33 (R): CA 55.200 55.200 56.470 -1.270 RESID 33 (R): CB 29.990 29.990 30.908 -0.918 RESID 33 (R): H 7.156 7.156 7.876 -0.720 RESID 34 (S): N 117.773 117.773 112.599 5.174 RESID 34 (S): HA 4.536 4.536 4.942 -0.406 RESID 34 (S): C 172.654 172.654 176.190 -3.536 RESID 34 (S): CA 57.072 57.072 56.609 0.463 RESID 34 (S): CB 65.763 65.763 64.506 1.257 RESID 34 (S): H 9.144 9.144 8.222 0.922 RESID 35 (R): N 122.568 122.568 122.645 -0.077 RESID 35 (R): HA 3.362 3.362 4.001 -0.639 RESID 35 (R): C 174.904 174.904 177.521 -2.617 RESID 35 (R): CA 60.234 60.234 59.126 1.109 RESID 35 (R): CB 29.363 29.363 29.359 0.004 RESID 35 (R): H 8.904 8.904 8.897 0.007 RESID 36 (A): N 120.049 120.049 120.680 -0.631 RESID 36 (A): HA 3.861 3.861 4.053 -0.192 RESID 36 (A): C 177.495 177.495 179.479 -1.984 RESID 36 (A): CA 54.849 54.849 54.386 0.463 RESID 36 (A): CB 17.598 17.598 18.291 -0.693 RESID 36 (A): H 8.120 8.120 8.338 -0.218 RESID 37 (D): N 118.222 118.222 119.285 -1.063 RESID 37 (D): HA 4.313 4.313 4.416 -0.103 RESID 37 (D): C 176.547 176.547 178.039 -1.492 RESID 37 (D): CA 56.653 56.653 57.370 -0.717 RESID 37 (D): CB 40.656 40.656 40.781 -0.125 RESID 37 (D): H 7.877 7.877 8.177 -0.300 RESID 38 (A): N 124.726 124.726 122.619 2.107 RESID 38 (A): HA 3.928 3.928 4.064 -0.136 RESID 38 (A): C 175.791 175.791 179.634 -3.843 RESID 38 (A): CA 55.163 55.163 54.896 0.267 RESID 38 (A): CB 18.040 18.040 18.476 -0.436 RESID 38 (A): H 8.269 8.269 7.407 0.862 RESID 39 (I): N 119.010 119.010 117.678 1.332 RESID 39 (I): HA 3.476 3.476 3.488 -0.012 RESID 39 (I): C 175.129 175.129 178.075 -2.946 RESID 39 (I): CA 65.121 65.121 66.050 -0.929 RESID 39 (I): CB 37.411 37.411 37.698 -0.287 RESID 39 (I): H 7.974 7.974 7.952 0.022 RESID 40 (N): N 117.393 117.393 117.041 0.352 RESID 40 (N): HA 4.332 4.332 4.513 -0.181 RESID 40 (N): C 175.608 175.608 177.370 -1.762 RESID 40 (N): CA 55.865 55.865 55.627 0.238 RESID 40 (N): CB 37.589 37.589 38.735 -1.146 RESID 40 (N): H 8.122 8.122 7.638 0.484 RESID 41 (L): N 123.846 123.846 122.063 1.783 RESID 41 (L): HA 4.127 4.127 3.655 0.472 RESID 41 (L): C 175.147 175.147 177.601 -2.454 RESID 41 (L): CA 57.816 57.816 57.818 -0.002 RESID 41 (L): CB 41.589 41.589 41.377 0.212 RESID 41 (L): H 8.220 8.220 7.364 0.856 RESID 42 (A): N 120.677 120.677 119.262 1.415 RESID 42 (A): HA 3.763 3.763 3.757 0.006 RESID 42 (A): C 176.512 176.512 179.629 -3.117 RESID 42 (A): CA 55.411 55.411 55.238 0.173 RESID 42 (A): CB 17.619 17.619 18.190 -0.571 RESID 42 (A): H 7.959 7.959 7.594 0.365 RESID 43 (Q): N 114.196 114.196 117.120 -2.924 RESID 43 (Q): HA 3.963 3.963 4.048 -0.085 RESID 43 (Q): C 176.189 176.189 178.458 -2.269 RESID 43 (Q): CA 58.629 58.629 58.371 0.258 RESID 43 (Q): CB 27.777 27.777 28.582 -0.805 RESID 43 (Q): H 8.275 8.275 7.657 0.618 RESID 44 (A): N 124.632 124.632 122.248 2.384 RESID 44 (A): HA 4.092 4.092 4.047 0.045 RESID 44 (A): C 178.108 178.108 178.888 -0.780 RESID 44 (A): CA 54.752 54.752 54.499 0.253 RESID 44 (A): CB 17.241 17.241 18.511 -1.270 RESID 44 (A): H 8.134 8.134 7.746 0.388 RESID 45 (I): N 120.659 120.659 117.969 2.690 RESID 45 (I): HA 3.323 3.323 3.748 -0.425 RESID 45 (I): C 176.240 176.240 178.482 -2.242 RESID 45 (I): CA 65.254 65.254 64.943 0.311 RESID 45 (I): CB 37.531 37.531 38.109 -0.578 RESID 45 (I): H 7.970 7.970 7.731 0.239 RESID 46 (L): N 117.950 117.950 119.010 -1.060 RESID 46 (L): HA 4.223 4.223 4.320 -0.097 RESID 46 (L): C 177.868 177.868 177.579 0.289 RESID 46 (L): CA 57.585 57.585 58.019 -0.434 RESID 46 (L): CB 41.627 41.627 41.393 0.234 RESID 46 (L): H 7.360 7.360 7.594 -0.234 RESID 47 (A): N 120.942 120.942 116.844 4.098 RESID 47 (A): HA 4.072 4.072 4.246 -0.174 RESID 47 (A): C 176.501 176.501 178.254 -1.753 RESID 47 (A): CA 53.869 53.869 52.728 1.141 RESID 47 (A): CB 17.600 17.600 18.323 -0.723 RESID 47 (A): H 8.135 8.135 7.161 0.974 RESID 48 (Q): N 116.773 116.773 115.621 1.152 RESID 48 (Q): HA 3.947 3.947 4.067 -0.120 RESID 48 (Q): C 173.703 173.703 177.181 -3.478 RESID 48 (Q): CA 57.455 57.455 56.338 1.117 RESID 48 (Q): CB 27.999 27.999 28.492 -0.493 RESID 48 (Q): H 7.615 7.615 7.790 -0.175 RESID 49 (H): N 116.736 116.736 120.682 -3.946 RESID 49 (H): HA 4.686 4.686 4.418 0.268 RESID 49 (H): C 172.191 172.191 174.328 -2.137 RESID 49 (H): CA 53.597 53.597 55.234 -1.637 RESID 49 (H): CB 28.298 28.298 27.871 0.427 RESID 49 (H): H 7.373 7.373 7.506 -0.133 RESID 50 (K): N 119.417 119.417 122.879 -3.462 RESID 50 (K): HA 4.048 4.048 4.214 -0.166 RESID 50 (K): C 174.041 174.041 176.564 -2.523 RESID 50 (K): CA 58.207 58.207 56.707 1.500 RESID 50 (K): CB 31.869 31.869 31.333 0.536 RESID 50 (K): H 7.494 7.494 7.891 -0.397 RESID 51 (E): N 117.754 117.754 119.922 -2.168 RESID 51 (E): HA 4.097 4.097 3.991 0.106 RESID 51 (E): C 173.337 173.337 175.557 -2.220 RESID 51 (E): CA 57.273 57.273 57.540 -0.267 RESID 51 (E): CB 28.391 28.391 27.584 0.807 RESID 51 (E): H 8.916 8.916 8.445 0.471 RESID 52 (R): N 118.808 118.808 116.547 2.261 RESID 52 (R): HA 4.511 4.511 4.485 0.026 RESID 52 (R): C 172.824 172.824 174.133 -1.309 RESID 52 (R): CA 55.657 55.657 55.150 0.507 RESID 52 (R): CB 31.484 31.484 32.353 -0.869 RESID 52 (R): H 7.708 7.708 7.628 0.080 RESID 53 (K): N 121.953 121.953 121.046 0.907 RESID 53 (K): HA 4.502 4.502 4.618 -0.116 RESID 53 (K): C 173.892 173.892 175.063 -1.171 RESID 53 (K): CA 56.580 56.580 55.542 1.038 RESID 53 (K): CB 32.659 32.659 32.908 -0.249 RESID 53 (K): H 8.698 8.698 8.510 0.188 RESID 54 (T): N 109.590 109.590 112.393 -2.803 RESID 54 (T): HA 4.925 4.925 4.930 -0.005 RESID 54 (T): C 171.619 171.619 173.413 -1.794 RESID 54 (T): CA 59.929 59.929 61.602 -1.673 RESID 54 (T): CB 70.010 70.010 69.933 0.077 RESID 54 (T): H 7.485 7.485 7.968 -0.483 RESID 55 (W): N 125.280 125.280 127.372 -2.092 RESID 55 (W): HA 4.994 4.994 4.698 0.296 RESID 55 (W): C 174.476 174.476 176.572 -2.096 RESID 55 (W): CA 55.069 55.069 57.378 -2.309 RESID 55 (W): CB 31.112 31.112 30.831 0.281 RESID 55 (W): H 9.334 9.334 8.511 0.823 RESID 56 (S): N 122.007 122.007 116.938 5.069 RESID 56 (S): HA 4.681 4.681 4.768 -0.087 RESID 56 (S): C 172.033 172.033 175.525 -3.492 RESID 56 (S): CA 56.530 56.530 57.319 -0.789 RESID 56 (S): CB 65.129 65.129 64.740 0.389 RESID 56 (S): H 9.350 9.350 8.594 0.756 RESID 57 (L): N 123.899 123.899 123.524 0.375 RESID 57 (L): HA 3.895 3.895 4.969 -1.074 RESID 57 (L): C 175.734 175.734 178.649 -2.915 RESID 57 (L): CA 58.307 58.307 57.649 0.658 RESID 57 (L): CB 40.951 40.951 41.989 -1.038 RESID 57 (L): H 8.828 8.828 8.703 0.125 RESID 58 (D): N 115.249 115.249 117.668 -2.419 RESID 58 (D): HA 4.183 4.183 4.617 -0.434 RESID 58 (D): C 176.605 176.605 177.474 -0.869 RESID 58 (D): CA 57.043 57.043 56.361 0.682 RESID 58 (D): CB 40.308 40.308 40.841 -0.533 RESID 58 (D): H 8.229 8.229 8.531 -0.302 RESID 59 (E): N 118.743 118.743 120.143 -1.400 RESID 59 (E): HA 3.912 3.912 4.276 -0.364 RESID 59 (E): C 176.819 176.819 178.154 -1.335 RESID 59 (E): CA 58.459 58.459 58.866 -0.407 RESID 59 (E): CB 30.086 30.086 30.221 -0.135 RESID 59 (E): H 7.589 7.589 7.858 -0.269 RESID 60 (F): N 121.809 121.809 119.779 2.030 RESID 60 (F): HA 4.147 4.147 3.954 0.193 RESID 60 (F): C 174.448 174.448 177.758 -3.310 RESID 60 (F): CA 62.439 62.439 61.771 0.668 RESID 60 (F): CB 38.980 38.980 38.915 0.065 RESID 60 (F): H 8.055 8.055 7.798 0.257 RESID 61 (V): N 118.759 118.759 115.629 3.130 RESID 61 (V): HA 3.465 3.465 3.646 -0.181 RESID 61 (V): C 175.119 175.119 177.860 -2.741 RESID 61 (V): CA 66.454 66.454 65.755 0.699 RESID 61 (V): CB 31.345 31.345 31.020 0.324 RESID 61 (V): H 9.098 9.098 7.739 1.359 RESID 62 (Q): N 117.732 117.732 115.990 1.742 RESID 62 (Q): HA 3.762 3.762 4.092 -0.330 RESID 62 (Q): C 172.363 172.363 176.802 -4.439 RESID 62 (Q): CA 59.025 59.025 57.698 1.327 RESID 62 (Q): CB 27.967 27.967 28.785 -0.818 RESID 62 (Q): H 7.462 7.462 7.652 -0.190 RESID 63 (V): N 113.433 113.433 116.862 -3.429 RESID 63 (V): HA 4.147 4.147 3.688 0.459 RESID 63 (V): C 176.157 176.157 177.132 -0.975 RESID 63 (V): CA 64.982 64.982 63.943 1.040 RESID 63 (V): CB 30.895 30.895 31.495 -0.600 RESID 63 (V): H 6.895 6.895 7.262 -0.367 RESID 64 (V): N 122.958 122.958 120.416 2.542 RESID 64 (V): HA 3.307 3.307 3.676 -0.369 RESID 64 (V): C 176.891 176.891 178.241 -1.350 RESID 64 (V): CA 66.872 66.872 65.693 1.179 RESID 64 (V): CB 31.240 31.240 30.965 0.275 RESID 64 (V): H 7.908 7.908 8.095 -0.187 RESID 65 (R): N 118.898 118.898 117.891 1.007 RESID 65 (R): HA 3.754 3.754 4.097 -0.343 RESID 65 (R): C 175.082 175.082 176.202 -1.120 RESID 65 (R): CA 59.710 59.710 58.091 1.619 RESID 65 (R): CB 29.819 29.819 29.697 0.122 RESID 65 (R): H 8.459 8.459 7.353 1.106 RESID 66 (D): N 115.125 115.125 116.731 -1.606 RESID 66 (D): HA 4.326 4.326 4.433 -0.107 RESID 66 (D): C 174.721 174.721 174.880 -0.159 RESID 66 (D): CA 55.771 55.771 55.694 0.077 RESID 66 (D): CB 41.983 41.983 41.218 0.765 RESID 66 (D): H 7.446 7.446 8.071 -0.625 RESID 67 (F): N 111.221 111.221 115.035 -3.814 RESID 67 (F): HA 4.691 4.691 4.655 0.036 RESID 67 (F): C 174.114 174.114 175.693 -1.579 RESID 67 (F): CA 58.940 58.940 56.893 2.047 RESID 67 (F): CB 42.781 42.781 40.804 1.977 RESID 67 (F): H 8.044 8.044 7.053 0.991 RESID 68 (S): N 110.726 110.726 117.381 -6.655 RESID 68 (S): HA 4.313 4.313 4.316 -0.003 RESID 68 (S): C 174.559 174.559 174.506 0.053 RESID 68 (S): CA 58.905 58.905 59.302 -0.397 RESID 68 (S): CB 65.317 65.317 63.467 1.850 RESID 68 (S): H 8.462 8.462 7.857 0.605 RESID 69 (E): N 126.213 126.213 128.854 -2.641 RESID 69 (E): HA 4.650 4.650 4.600 0.050 RESID 69 (E): C 172.201 172.201 175.025 -2.824 RESID 69 (E): CA 55.493 55.493 56.055 -0.562 RESID 69 (E): CB 29.575 29.575 31.412 -1.837 RESID 69 (E): H 9.298 9.298 8.437 0.861 RESID 70 (C): N 124.210 124.210 121.031 3.179 RESID 70 (C): HA 4.310 4.310 4.712 -0.402 RESID 70 (C): C 173.632 173.632 176.360 -2.728 RESID 70 (C): CA 58.718 58.718 57.453 1.265 RESID 70 (C): CB 30.055 30.055 31.643 -1.588 RESID 70 (C): H 7.610 7.610 8.322 -0.712 RESID 71 (G): N 118.767 118.767 110.387 8.380 RESID 71 (G): C 174.447 174.447 175.572 -1.125 RESID 71 (G): CA 47.313 47.313 47.569 -0.257 RESID 71 (G): H 8.712 8.712 8.777 -0.065 RESID 72 (S): N 123.624 123.624 118.097 5.527 RESID 72 (S): HA 4.146 4.146 4.411 -0.265 RESID 72 (S): C 175.737 175.737 175.664 0.073 RESID 72 (S): CA 61.353 61.353 59.477 1.876 RESID 72 (S): CB 62.668 62.668 62.444 0.224 RESID 72 (S): H 10.436 10.436 8.190 2.246 RESID 73 (A): N 128.994 128.994 125.780 3.214 RESID 73 (A): HA 3.991 3.991 3.932 0.059 RESID 73 (A): C 176.885 176.885 178.929 -2.044 RESID 73 (A): CA 55.115 55.115 55.098 0.017 RESID 73 (A): CB 18.363 18.363 18.174 0.189 RESID 73 (A): H 8.480 8.480 8.567 -0.087 RESID 74 (K): N 119.815 119.815 116.710 3.105 RESID 74 (K): HA 4.146 4.146 4.039 0.107 RESID 74 (K): C 173.942 173.942 177.874 -3.932 RESID 74 (K): CA 58.981 58.981 58.782 0.199 RESID 74 (K): CB 32.424 32.424 32.661 -0.237 RESID 74 (K): H 8.043 8.043 7.634 0.409 RESID 75 (R): N 118.332 118.332 116.294 2.038 RESID 75 (R): HA 4.742 4.742 4.532 0.210 RESID 75 (R): C 173.269 173.269 175.419 -2.150 RESID 75 (R): CA 54.048 54.048 54.700 -0.652 RESID 75 (R): CB 28.796 28.796 29.477 -0.681 RESID 75 (R): H 7.536 7.536 7.912 -0.376 RESID 76 (D): N 115.890 115.890 117.558 -1.668 RESID 76 (D): HA 4.310 4.310 4.278 0.032 RESID 76 (D): C 169.530 169.530 175.888 -6.358 RESID 76 (D): CA 56.876 56.876 55.621 1.255 RESID 76 (D): CB 39.268 39.268 38.441 0.827 RESID 76 (D): H 7.601 7.601 8.545 -0.944 RESID 77 (G): N 100.656 100.656 106.220 -5.564 RESID 77 (G): C 170.735 170.735 173.428 -2.693 RESID 77 (G): CA 56.712 56.712 46.029 10.684 RESID 77 (G): H 8.218 8.218 8.170 0.048 RESID 78 (D): N 118.744 118.744 118.711 0.033 RESID 78 (D): HA 3.085 3.085 4.872 -1.787 RESID 78 (D): C 173.696 173.696 175.525 -1.829 RESID 78 (D): CA 54.461 54.461 52.614 1.847 RESID 78 (D): CB 41.330 41.330 42.071 -0.741 RESID 78 (D): H 6.679 6.679 7.667 -0.988 RESID 79 (L): N 127.557 127.557 123.454 4.103 RESID 79 (L): HA 4.333 4.333 4.746 -0.413 RESID 79 (L): C 175.311 175.311 177.204 -1.893 RESID 79 (L): CA 54.093 54.093 54.420 -0.327 RESID 79 (L): CB 41.896 41.896 42.649 -0.753 RESID 79 (L): H 8.837 8.837 8.149 0.688 RESID 80 (G): N 109.745 109.745 110.318 -0.573 RESID 80 (G): C 169.506 169.506 173.909 -4.403 RESID 80 (G): CA 44.467 44.467 43.774 0.693 RESID 80 (G): H 8.744 8.744 8.387 0.357 RESID 81 (M): N 118.177 118.177 118.734 -0.557 RESID 81 (M): HA 4.560 4.560 4.356 0.204 RESID 81 (M): C 173.929 173.929 176.145 -2.216 RESID 81 (M): CA 53.095 53.095 56.279 -3.184 RESID 81 (M): CB 29.720 29.720 31.703 -1.983 RESID 81 (M): H 7.894 7.894 8.125 -0.231 RESID 82 (V): N 129.209 129.209 119.201 10.008 RESID 82 (V): HA 4.257 4.257 4.568 -0.311 RESID 82 (V): C 172.520 172.520 174.854 -2.334 RESID 82 (V): CA 61.786 61.786 60.561 1.225 RESID 82 (V): CB 33.979 33.979 33.893 0.086 RESID 82 (V): H 9.085 9.085 8.700 0.385 RESID 83 (E): N 125.940 125.940 125.241 0.699 RESID 83 (E): HA 4.949 4.949 4.655 0.294 RESID 83 (E): C 175.328 175.328 176.010 -0.682 RESID 83 (E): CA 54.236 54.236 54.268 -0.032 RESID 83 (E): CB 31.344 31.344 32.143 -0.799 RESID 83 (E): H 8.608 8.608 8.721 -0.113 RESID 84 (S): N 121.587 121.587 119.921 1.666 RESID 84 (S): HA 4.009 4.009 3.620 0.389 RESID 84 (S): C 172.341 172.341 175.295 -2.954 RESID 84 (S): CA 59.451 59.451 59.548 -0.097 RESID 84 (S): CB 62.340 62.340 62.672 -0.332 RESID 84 (S): H 8.737 8.737 8.244 0.493 RESID 85 (G): N 114.678 114.678 116.341 -1.663 RESID 85 (G): C 172.501 172.501 174.971 -2.470 RESID 85 (G): CA 45.190 45.190 45.077 0.113 RESID 85 (G): H 10.247 10.247 8.359 1.888 RESID 86 (T): N 117.468 117.468 113.345 4.123 RESID 86 (T): HA 4.026 4.026 4.211 -0.185 RESID 86 (T): C 172.415 172.415 175.081 -2.666 RESID 86 (T): CA 64.666 64.666 63.898 0.768 RESID 86 (T): CB 69.421 69.421 69.948 -0.527 RESID 86 (T): H 8.398 8.398 7.983 0.415 RESID 87 (Y): N 123.120 123.120 122.728 0.392 RESID 87 (Y): HA 4.355 4.355 4.603 -0.248 RESID 87 (Y): C 172.035 172.035 175.568 -3.533 RESID 87 (Y): CA 57.361 57.361 57.485 -0.124 RESID 87 (Y): CB 38.651 38.651 39.192 -0.541 RESID 87 (Y): H 8.869 8.869 8.130 0.739 RESID 88 (T): N 109.212 109.212 111.359 -2.147 RESID 88 (T): HA 4.304 4.304 4.453 -0.149 RESID 88 (T): C 172.134 172.134 174.716 -2.582 RESID 88 (T): CA 61.468 61.468 61.100 0.368 RESID 88 (T): CB 70.553 70.553 69.869 0.684 RESID 88 (T): H 7.339 7.339 8.117 -0.778 RESID 89 (E): N 122.460 122.460 123.553 -1.093 RESID 89 (E): HA 4.058 4.058 3.769 0.289 RESID 89 (E): C 175.844 175.844 177.594 -1.750 RESID 89 (E): CA 59.853 59.853 58.312 1.542 RESID 89 (E): CB 29.322 29.322 29.834 -0.512 RESID 89 (E): H 8.819 8.819 8.558 0.261 RESID 90 (G): N 107.861 107.861 113.307 -5.446 RESID 90 (G): C 172.835 172.835 174.004 -1.169 RESID 90 (G): CA 46.411 46.411 45.533 0.878 RESID 90 (G): H 8.734 8.734 9.260 -0.526 RESID 91 (F): N 120.792 120.792 120.710 0.082 RESID 91 (F): HA 3.691 3.691 4.433 -0.742 RESID 91 (F): C 173.756 173.756 175.720 -1.964 RESID 91 (F): CA 60.625 60.625 60.169 0.456 RESID 91 (F): CB 39.869 39.869 40.402 -0.533 RESID 91 (F): H 7.392 7.392 7.587 -0.195 RESID 92 (D): N 119.990 119.990 119.273 0.717 RESID 92 (D): HA 4.473 4.473 4.542 -0.069 RESID 92 (D): C 176.108 176.108 178.230 -2.122 RESID 92 (D): CA 57.792 57.792 58.170 -0.378 RESID 92 (D): CB 40.222 40.222 40.884 -0.662 RESID 92 (D): H 8.339 8.339 8.057 0.282 RESID 93 (T): N 114.592 114.592 113.262 1.330 RESID 93 (T): HA 3.807 3.807 4.002 -0.195 RESID 93 (T): C 173.478 173.478 175.825 -2.347 RESID 93 (T): CA 66.000 66.000 65.791 0.209 RESID 93 (T): CB 68.763 68.763 67.921 0.842 RESID 93 (T): H 8.609 8.609 8.699 -0.090 RESID 94 (V): N 118.669 118.669 121.321 -2.652 RESID 94 (V): HA 3.688 3.688 4.000 -0.312 RESID 94 (V): C 176.137 176.137 177.052 -0.915 RESID 94 (V): CA 64.692 64.692 64.884 -0.192 RESID 94 (V): CB 32.207 32.207 31.524 0.683 RESID 94 (V): H 6.772 6.772 7.290 -0.518 RESID 95 (A): N 123.356 123.356 123.540 -0.184 RESID 95 (A): HA 3.128 3.128 3.692 -0.564 RESID 95 (A): C 177.254 177.254 178.780 -1.526 RESID 95 (A): CA 55.202 55.202 54.777 0.425 RESID 95 (A): CB 17.905 17.905 18.107 -0.202 RESID 95 (A): H 8.890 8.890 8.162 0.728 RESID 96 (F): N 111.667 111.667 113.333 -1.666 RESID 96 (F): HA 4.170 4.170 4.643 -0.473 RESID 96 (F): C 171.898 171.898 176.703 -4.805 RESID 96 (F): CA 61.633 61.633 59.037 2.596 RESID 96 (F): CB 36.448 36.448 39.268 -2.820 RESID 96 (F): H 8.431 8.431 8.435 -0.004 RESID 97 (S): N 113.144 113.144 116.237 -3.093 RESID 97 (S): HA 4.635 4.635 4.500 0.135 RESID 97 (S): C 172.020 172.020 175.429 -3.409 RESID 97 (S): CA 58.521 58.521 59.691 -1.170 RESID 97 (S): CB 64.820 64.820 64.118 0.702 RESID 97 (S): H 7.348 7.348 7.807 -0.459 RESID 98 (L): N 121.390 121.390 121.323 0.067 RESID 98 (L): HA 4.131 4.131 4.102 0.029 RESID 98 (L): C 175.754 175.754 176.318 -0.564 RESID 98 (L): CA 55.059 55.059 55.675 -0.616 RESID 98 (L): CB 42.757 42.757 41.666 1.091 RESID 98 (L): H 6.790 6.790 7.982 -1.192 RESID 99 (K): N 124.409 124.409 119.808 4.601 RESID 99 (K): HA 4.245 4.245 4.442 -0.197 RESID 99 (K): C 173.517 173.517 175.933 -2.416 RESID 99 (K): CA 55.439 55.439 55.145 0.294 RESID 99 (K): CB 32.792 32.792 34.448 -1.656 RESID 99 (K): H 9.086 9.086 8.281 0.805 RESID 100 (S): N 115.642 115.642 115.256 0.386 RESID 100 (S): HA 3.294 3.294 4.176 -0.882 RESID 100 (S): C 172.722 172.722 175.608 -2.886 RESID 100 (S): CA 60.816 60.816 59.757 1.059 RESID 100 (S): CB 62.342 62.342 62.741 -0.399 RESID 100 (S): H 8.469 8.469 8.342 0.127 RESID 101 (G): N 114.871 114.871 112.335 2.536 RESID 101 (G): C 169.465 169.465 173.452 -3.987 RESID 101 (G): CA 45.415 45.415 45.499 -0.084 RESID 101 (G): H 8.486 8.486 8.741 -0.255 RESID 102 (E): N 119.387 119.387 117.526 1.861 RESID 102 (E): HA 4.742 4.742 4.962 -0.220 RESID 102 (E): C 171.675 171.675 174.553 -2.878 RESID 102 (E): CA 55.276 55.276 54.700 0.576 RESID 102 (E): CB 32.307 32.307 34.606 -2.299 RESID 102 (E): H 7.594 7.594 7.600 -0.006 RESID 103 (V): N 119.700 119.700 122.419 -2.719 RESID 103 (V): HA 4.836 4.836 4.363 0.473 RESID 103 (V): C 173.611 173.611 175.902 -2.291 RESID 103 (V): CA 58.953 58.953 61.639 -2.686 RESID 103 (V): CB 33.653 33.653 33.910 -0.257 RESID 103 (V): H 7.884 7.884 8.759 -0.875 RESID 104 (S): N 123.705 123.705 123.343 0.362 RESID 104 (S): HA 4.045 4.045 4.470 -0.425 RESID 104 (S): C 170.420 170.420 174.765 -4.345 RESID 104 (S): CA 58.515 58.515 57.900 0.615 RESID 104 (S): CB 66.400 66.400 64.413 1.987 RESID 104 (S): H 9.056 9.056 8.773 0.283 RESID 105 (A): N 117.355 117.355 124.448 -7.093 RESID 105 (A): HA 4.395 4.395 4.371 0.024 RESID 105 (A): C 172.593 172.593 176.244 -3.651 RESID 105 (A): CA 51.112 51.112 51.342 -0.230 RESID 105 (A): CB 16.566 16.566 18.022 -1.456 RESID 105 (A): H 7.269 7.269 8.434 -1.165 RESID 106 (P): HA 4.684 4.684 4.355 0.329 RESID 106 (P): C 174.527 174.527 175.705 -1.178 RESID 106 (P): CA 63.191 63.191 62.806 0.386 RESID 106 (P): CB 30.197 30.197 30.671 -0.474 RESID 107 (V): N 124.996 124.996 125.150 -0.154 RESID 107 (V): HA 4.410 4.410 4.042 0.368 RESID 107 (V): C 171.642 171.642 175.530 -3.888 RESID 107 (V): CA 60.030 60.030 63.318 -3.288 RESID 107 (V): CB 34.707 34.707 32.837 1.869 RESID 107 (V): H 8.969 8.969 7.945 1.024 RESID 108 (E): N 128.257 128.257 126.848 1.409 RESID 108 (E): HA 5.188 5.188 5.134 0.054 RESID 108 (E): C 173.786 173.786 176.019 -2.233 RESID 108 (E): CA 56.033 56.033 55.334 0.700 RESID 108 (E): CB 31.648 31.648 33.700 -2.052 RESID 108 (E): H 8.971 8.971 8.693 0.278 RESID 109 (T): N 115.774 115.774 118.622 -2.848 RESID 109 (T): HA 4.828 4.828 4.800 0.028 RESID 109 (T): C 173.458 173.458 173.806 -0.348 RESID 109 (T): CA 61.175 61.175 60.228 0.947 RESID 109 (T): CB 72.651 72.651 71.050 1.601 RESID 109 (T): H 9.378 9.378 8.679 0.699 RESID 110 (E): N 118.681 118.681 120.511 -1.830 RESID 110 (E): HA 4.354 4.354 4.084 0.270 RESID 110 (E): C 174.619 174.619 177.166 -2.547 RESID 110 (E): CA 58.130 58.130 58.644 -0.514 RESID 110 (E): CB 28.500 28.500 29.098 -0.598 RESID 110 (E): H 9.445 9.445 8.811 0.634 RESID 111 (L): N 118.396 118.396 118.759 -0.363 RESID 111 (L): HA 4.235 4.235 4.345 -0.110 RESID 111 (L): C 173.650 173.650 177.039 -3.389 RESID 111 (L): CA 55.074 55.074 55.819 -0.745 RESID 111 (L): CB 41.376 41.376 42.919 -1.543 RESID 111 (L): H 8.849 8.849 7.799 1.050 RESID 112 (G): N 103.523 103.523 101.103 2.420 RESID 112 (G): C 166.641 166.641 172.283 -5.642 RESID 112 (G): CA 43.820 43.820 44.628 -0.808 RESID 112 (G): H 7.437 7.437 7.650 -0.213 RESID 113 (V): N 121.766 121.766 121.729 0.037 RESID 113 (V): HA 4.636 4.636 4.851 -0.215 RESID 113 (V): C 171.516 171.516 175.672 -4.156 RESID 113 (V): CA 61.125 61.125 61.661 -0.536 RESID 113 (V): CB 32.510 32.510 31.897 0.613 RESID 113 (V): H 8.870 8.870 8.208 0.662 RESID 114 (H): N 125.383 125.383 127.576 -2.193 RESID 114 (H): HA 5.669 5.669 5.614 0.056 RESID 114 (H): C 174.524 174.524 173.784 0.740 RESID 114 (H): CA 53.960 53.960 54.529 -0.569 RESID 114 (H): CB 30.978 30.978 32.911 -1.933 RESID 114 (H): H 9.850 9.850 9.321 0.529 RESID 115 (L): N 117.609 117.609 125.058 -7.449 RESID 115 (L): HA 4.330 4.330 4.701 -0.371 RESID 115 (L): C 172.779 172.779 175.245 -2.466 RESID 115 (L): CA 54.545 54.545 54.269 0.276 RESID 115 (L): CB 43.651 43.651 44.445 -0.794 RESID 115 (L): H 8.459 8.459 8.394 0.065 RESID 116 (I): N 124.233 124.233 125.313 -1.080 RESID 116 (I): HA 4.391 4.391 4.856 -0.465 RESID 116 (I): C 169.528 169.528 174.357 -4.829 RESID 116 (I): CA 60.408 60.408 59.504 0.904 RESID 116 (I): CB 40.360 40.360 39.765 0.595 RESID 116 (I): H 8.597 8.597 8.218 0.379 RESID 117 (Y): N 126.661 126.661 121.901 4.760 RESID 117 (Y): HA 5.020 5.020 4.958 0.062 RESID 117 (Y): C 171.915 171.915 172.600 -0.685 RESID 117 (Y): CA 54.073 54.073 55.558 -1.485 RESID 117 (Y): CB 40.842 40.842 41.307 -0.465 RESID 117 (Y): H 8.646 8.646 7.644 1.002 RESID 118 (R): N 126.514 126.514 122.920 3.594 RESID 118 (R): HA 4.686 4.686 4.307 0.379 RESID 118 (R): C 171.048 171.048 174.202 -3.154 RESID 118 (R): CA 54.269 54.269 54.258 0.011 RESID 118 (R): CB 30.628 30.628 31.364 -0.736 RESID 118 (R): H 7.162 7.162 7.898 -0.736 RESID 119 (V): N 124.856 124.856 125.227 -0.371 RESID 119 (V): HA 3.446 3.446 4.126 -0.680 RESID 119 (V): C 171.576 171.576 175.272 -3.696 RESID 119 (V): CA 62.315 62.315 59.916 2.400 RESID 119 (V): CB 32.676 32.676 35.010 -2.333 RESID 119 (V): H 7.418 7.418 7.980 -0.562 N HA C CA CB H RESID 3 (E): 0.883 -0.100 -2.860 -0.211 0.027 -0.407 RESID 4 (R): -2.842 -0.197 -3.607 -0.126 1.710 -0.251 RESID 5 (H): 4.230 0.413 -2.297 -1.852 -0.476 0.722 RESID 6 (F): 3.954 1.608 -1.450 0.590 3.421 -0.289 RESID 7 (Y): 2.739 0.521 -1.231 -0.705 2.884 1.133 RESID 8 (H): -1.999 0.437 -3.057 1.436 2.203 0.799 RESID 9 (V): 1.455 -0.385 -3.921 0.006 0.497 0.857 RESID 10 (L): -3.728 -0.468 -3.927 -1.294 2.852 -1.333 RESID 11 (V): 2.539 -0.341 -1.344 -0.819 -1.294 0.605 RESID 12 (K): -4.449 -0.291 -4.000 0.288 0.320 0.340 RESID 13 (H): -5.798 -0.343 -2.079 -1.357 1.015 -1.826 RESID 14 (K): -5.381 0.069 -3.673 0.879 0.307 0.877 RESID 15 (D): 1.524 0.553 -2.885 0.539 0.344 1.707 RESID 16 (V): -4.578 0.345 -3.704 -1.260 -0.803 -0.539 RESID 17 (R): -0.231 -0.183 -2.450 0.216 -0.853 -0.100 RESID 18 (R): -0.823 -0.120 -2.965 -1.088 -0.518 0.030 RESID 19 (P): ----- -0.265 -5.383 -0.789 -4.341 ----- RESID 20 (S): 4.004 0.669 -2.636 -1.566 1.440 0.574 RESID 21 (S): -2.203 -0.130 0.459 0.178 0.158 0.591 RESID 22 (L): 3.620 -0.006 -3.612 0.891 2.408 -0.329 RESID 23 (A): -1.016 -0.633 -0.060 0.622 -1.063 -0.074 RESID 24 (P): ----- 0.014 -1.135 0.425 -0.444 ----- RESID 25 (R): -4.759 -0.380 -3.127 1.052 -0.235 -0.337 RESID 26 (N): 0.443 -0.193 -2.453 -0.320 -1.984 -0.854 RESID 27 (K): 2.158 -0.666 -2.341 1.144 0.071 -0.991 RESID 28 (G): 5.506 ----- -1.836 -0.504 ----- 0.584 RESID 29 (E): 1.171 -0.395 -1.644 1.383 -1.028 0.436 RESID 30 (K): 2.697 -0.447 -2.154 1.815 -3.153 0.218 RESID 31 (I): 1.591 -0.148 -3.201 -2.654 -2.533 -0.367 RESID 32 (T): -4.461 -0.038 -2.900 0.005 0.496 -0.048 RESID 33 (R): 1.148 0.121 -4.924 -1.270 -0.918 -0.720 RESID 34 (S): 5.174 -0.406 -3.536 0.463 1.257 0.922 RESID 35 (R): -0.077 -0.639 -2.617 1.109 0.004 0.007 RESID 36 (A): -0.631 -0.192 -1.984 0.463 -0.693 -0.218 RESID 37 (D): -1.063 -0.103 -1.492 -0.717 -0.125 -0.300 RESID 38 (A): 2.107 -0.136 -3.843 0.267 -0.436 0.862 RESID 39 (I): 1.332 -0.012 -2.946 -0.929 -0.287 0.022 RESID 40 (N): 0.352 -0.181 -1.762 0.238 -1.146 0.484 RESID 41 (L): 1.783 0.472 -2.454 -0.002 0.212 0.856 RESID 42 (A): 1.415 0.006 -3.117 0.173 -0.571 0.365 RESID 43 (Q): -2.924 -0.085 -2.269 0.258 -0.805 0.618 RESID 44 (A): 2.384 0.045 -0.780 0.253 -1.270 0.388 RESID 45 (I): 2.690 -0.425 -2.242 0.311 -0.578 0.239 RESID 46 (L): -1.060 -0.097 0.289 -0.434 0.234 -0.234 RESID 47 (A): 4.098 -0.174 -1.753 1.141 -0.723 0.974 RESID 48 (Q): 1.152 -0.120 -3.478 1.117 -0.493 -0.175 RESID 49 (H): -3.946 0.268 -2.137 -1.637 0.427 -0.133 RESID 50 (K): -3.462 -0.166 -2.523 1.500 0.536 -0.397 RESID 51 (E): -2.168 0.106 -2.220 -0.267 0.807 0.471 RESID 52 (R): 2.261 0.026 -1.309 0.507 -0.869 0.080 RESID 53 (K): 0.907 -0.116 -1.171 1.038 -0.249 0.188 RESID 54 (T): -2.803 -0.005 -1.794 -1.673 0.077 -0.483 RESID 55 (W): -2.092 0.296 -2.096 -2.309 0.281 0.823 RESID 56 (S): 5.069 -0.087 -3.492 -0.789 0.389 0.756 RESID 57 (L): 0.375 -1.074 -2.915 0.658 -1.038 0.125 RESID 58 (D): -2.419 -0.434 -0.869 0.682 -0.533 -0.302 RESID 59 (E): -1.400 -0.364 -1.335 -0.407 -0.135 -0.269 RESID 60 (F): 2.030 0.193 -3.310 0.668 0.065 0.257 RESID 61 (V): 3.130 -0.181 -2.741 0.699 0.324 1.359 RESID 62 (Q): 1.742 -0.330 -4.439 1.327 -0.818 -0.190 RESID 63 (V): -3.429 0.459 -0.975 1.040 -0.600 -0.367 RESID 64 (V): 2.542 -0.369 -1.350 1.179 0.275 -0.187 RESID 65 (R): 1.007 -0.343 -1.120 1.619 0.122 1.106 RESID 66 (D): -1.606 -0.107 -0.159 0.077 0.765 -0.625 RESID 67 (F): -3.814 0.036 -1.579 2.047 1.977 0.991 RESID 68 (S): -6.655 -0.003 0.053 -0.397 1.850 0.605 RESID 69 (E): -2.641 0.050 -2.824 -0.562 -1.837 0.861 RESID 70 (C): 3.179 -0.402 -2.728 1.265 -1.588 -0.712 RESID 71 (G): 8.380 ----- -1.125 -0.257 ----- -0.065 RESID 72 (S): 5.527 -0.265 0.073 1.876 0.224 2.246 RESID 73 (A): 3.214 0.059 -2.044 0.017 0.189 -0.087 RESID 74 (K): 3.105 0.107 -3.932 0.199 -0.237 0.409 RESID 75 (R): 2.038 0.210 -2.150 -0.652 -0.681 -0.376 RESID 76 (D): -1.668 0.032 -6.358 1.255 0.827 -0.944 RESID 77 (G): -5.564 ----- -2.693 10.684 ----- 0.048 RESID 78 (D): 0.033 -1.787 -1.829 1.847 -0.741 -0.988 RESID 79 (L): 4.103 -0.413 -1.893 -0.327 -0.753 0.688 RESID 80 (G): -0.573 ----- -4.403 0.693 ----- 0.357 RESID 81 (M): -0.557 0.204 -2.216 -3.184 -1.983 -0.231 RESID 82 (V): 10.008 -0.311 -2.334 1.225 0.086 0.385 RESID 83 (E): 0.699 0.294 -0.682 -0.032 -0.799 -0.113 RESID 84 (S): 1.666 0.389 -2.954 -0.097 -0.332 0.493 RESID 85 (G): -1.663 ----- -2.470 0.113 ----- 1.888 RESID 86 (T): 4.123 -0.185 -2.666 0.768 -0.527 0.415 RESID 87 (Y): 0.392 -0.248 -3.533 -0.124 -0.541 0.739 RESID 88 (T): -2.147 -0.149 -2.582 0.368 0.684 -0.778 RESID 89 (E): -1.093 0.289 -1.750 1.542 -0.512 0.261 RESID 90 (G): -5.446 ----- -1.169 0.878 ----- -0.526 RESID 91 (F): 0.082 -0.742 -1.964 0.456 -0.533 -0.195 RESID 92 (D): 0.717 -0.069 -2.122 -0.378 -0.662 0.282 RESID 93 (T): 1.330 -0.195 -2.347 0.209 0.842 -0.090 RESID 94 (V): -2.652 -0.312 -0.915 -0.192 0.683 -0.518 RESID 95 (A): -0.184 -0.564 -1.526 0.425 -0.202 0.728 RESID 96 (F): -1.666 -0.473 -4.805 2.596 -2.820 -0.004 RESID 97 (S): -3.093 0.135 -3.409 -1.170 0.702 -0.459 RESID 98 (L): 0.067 0.029 -0.564 -0.616 1.091 -1.192 RESID 99 (K): 4.601 -0.197 -2.416 0.294 -1.656 0.805 RESID 100 (S): 0.386 -0.882 -2.886 1.059 -0.399 0.127 RESID 101 (G): 2.536 ----- -3.987 -0.084 ----- -0.255 RESID 102 (E): 1.861 -0.220 -2.878 0.576 -2.299 -0.006 RESID 103 (V): -2.719 0.473 -2.291 -2.686 -0.257 -0.875 RESID 104 (S): 0.362 -0.425 -4.345 0.615 1.987 0.283 RESID 105 (A): -7.093 0.024 -3.651 -0.230 -1.456 -1.165 RESID 106 (P): ----- 0.329 -1.178 0.386 -0.474 ----- RESID 107 (V): -0.154 0.368 -3.888 -3.288 1.869 1.024 RESID 108 (E): 1.409 0.054 -2.233 0.700 -2.052 0.278 RESID 109 (T): -2.848 0.028 -0.348 0.947 1.601 0.699 RESID 110 (E): -1.830 0.270 -2.547 -0.514 -0.598 0.634 RESID 111 (L): -0.363 -0.110 -3.389 -0.745 -1.543 1.050 RESID 112 (G): 2.420 ----- -5.642 -0.808 ----- -0.213 RESID 113 (V): 0.037 -0.215 -4.156 -0.536 0.613 0.662 RESID 114 (H): -2.193 0.056 0.740 -0.569 -1.933 0.529 RESID 115 (L): -7.449 -0.371 -2.466 0.276 -0.794 0.065 RESID 116 (I): -1.080 -0.465 -4.829 0.904 0.595 0.379 RESID 117 (Y): 4.760 0.062 -0.685 -1.485 -0.465 1.002 RESID 118 (R): 3.594 0.379 -3.154 0.011 -0.736 -0.736 RESID 119 (V): -0.371 -0.680 -3.696 2.400 -2.333 -0.562 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 115 Average Difference: -0.146 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 118 Average Difference: 0.096 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 2.764 ppm Count: 118 Average Difference: 2.436 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 118 Average Difference: -0.178 +/- 1.459 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 110 Average Difference: 0.214 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 115 Average Difference: -0.137 +/- 0.679 ppm