For BMRB entry 17974: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 118.227 -0.596 RESID 2 (N): HA 4.616 4.616 4.880 -0.264 RESID 2 (N): CA 50.034 50.034 53.684 -3.650 RESID 2 (N): CB 35.343 35.343 40.044 -4.701 RESID 2 (N): H 8.308 8.308 8.424 -0.116 RESID 3 (L): N 122.294 122.294 126.032 -3.738 RESID 3 (L): HA 4.243 4.243 4.468 -0.225 RESID 3 (L): CA 51.936 51.936 54.078 -2.142 RESID 3 (L): CB 39.287 39.287 41.439 -2.152 RESID 3 (L): H 7.915 7.915 8.514 -0.599 RESID 4 (D): N 121.420 121.420 120.887 0.533 RESID 4 (D): HA 4.475 4.475 4.491 -0.016 RESID 4 (D): CA 51.150 51.150 54.417 -3.267 RESID 4 (D): CB 37.933 37.933 41.563 -3.630 RESID 4 (D): H 8.397 8.397 7.815 0.582 RESID 5 (R): N 122.334 122.334 121.959 0.375 RESID 5 (R): HA 4.228 4.228 4.545 -0.317 RESID 5 (R): CA 51.530 51.530 55.514 -3.985 RESID 5 (R): CB 27.182 27.182 32.147 -4.965 RESID 5 (R): H 8.471 8.471 8.445 0.026 RESID 6 (T): N 116.759 116.759 120.480 -3.721 RESID 6 (T): HA 3.835 3.835 4.565 -0.730 RESID 6 (T): CA 62.418 62.418 62.843 -0.424 RESID 6 (T): CB 65.684 65.684 69.133 -3.449 RESID 6 (T): H 8.228 8.228 8.506 -0.278 RESID 7 (D): N 120.457 120.457 124.981 -4.524 RESID 7 (D): HA 4.553 4.553 4.778 -0.225 RESID 7 (D): CA 51.185 51.185 54.822 -3.637 RESID 7 (D): CB 37.478 37.478 41.822 -4.345 RESID 7 (D): H 8.555 8.555 8.677 -0.122 RESID 8 (D): N 118.958 118.958 119.581 -0.623 RESID 8 (D): HA 4.628 4.628 4.744 -0.116 RESID 8 (D): CA 49.884 49.884 53.740 -3.856 RESID 8 (D): CB 38.699 38.699 41.625 -2.926 RESID 8 (D): H 7.392 7.392 8.209 -0.817 RESID 9 (L): N 125.523 125.523 121.837 3.686 RESID 9 (L): HA 4.092 4.092 4.562 -0.470 RESID 9 (L): CA 54.660 54.660 55.407 -0.747 RESID 9 (L): CB 38.837 38.837 42.195 -3.358 RESID 9 (L): H 8.281 8.281 8.386 -0.105 RESID 10 (V): N 119.407 119.407 119.445 -0.038 RESID 10 (V): HA 3.628 3.628 3.953 -0.325 RESID 10 (V): CA 63.749 63.749 64.949 -1.200 RESID 10 (V): CB 27.961 27.961 32.214 -4.253 RESID 10 (V): H 7.782 7.782 8.121 -0.339 RESID 11 (Y): N 119.726 119.726 114.928 4.798 RESID 11 (Y): HA 3.833 3.833 4.515 -0.682 RESID 11 (Y): CA 58.909 58.909 59.055 -0.146 RESID 11 (Y): CB 35.533 35.533 37.486 -1.953 RESID 11 (Y): H 7.886 7.886 7.649 0.237 RESID 12 (L): N 118.175 118.175 120.188 -2.013 RESID 12 (L): HA 3.760 3.760 4.025 -0.265 RESID 12 (L): CA 55.180 55.180 56.992 -1.812 RESID 12 (L): CB 38.927 38.927 41.551 -2.624 RESID 12 (L): H 8.324 8.324 7.464 0.860 RESID 13 (N): N 117.097 117.097 117.737 -0.640 RESID 13 (N): HA 4.527 4.527 4.371 0.156 RESID 13 (N): CA 52.950 52.950 55.989 -3.039 RESID 13 (N): CB 35.906 35.906 38.121 -2.215 RESID 13 (N): H 8.193 8.193 7.761 0.432 RESID 14 (V): N 123.078 123.078 121.296 1.782 RESID 14 (V): HA 3.480 3.480 3.627 -0.147 RESID 14 (V): CA 65.015 65.015 66.245 -1.230 RESID 14 (V): CB 28.303 28.303 32.090 -3.787 RESID 14 (V): H 8.757 8.757 7.508 1.249 RESID 15 (M): N 116.703 116.703 117.588 -0.885 RESID 15 (M): HA 4.231 4.231 4.120 0.111 RESID 15 (M): CA 53.872 53.872 58.868 -4.996 RESID 15 (M): CB 29.138 29.138 32.061 -2.923 RESID 15 (M): H 8.269 8.269 7.406 0.863 RESID 16 (E): N 120.646 120.646 119.097 1.549 RESID 16 (E): HA 4.117 4.117 4.032 0.085 RESID 16 (E): CA 56.211 56.211 58.923 -2.712 RESID 16 (E): CB 26.381 26.381 29.406 -3.025 RESID 16 (E): H 8.063 8.063 7.930 0.133 RESID 17 (L): N 122.872 122.872 121.839 1.033 RESID 17 (L): HA 4.120 4.120 4.101 0.019 RESID 17 (L): CA 55.203 55.203 58.002 -2.799 RESID 17 (L): CB 38.680 38.680 42.312 -3.632 RESID 17 (L): H 7.907 7.907 7.335 0.572 RESID 18 (V): N 119.138 119.138 116.863 2.275 RESID 18 (V): HA 3.346 3.346 3.693 -0.347 RESID 18 (V): CA 64.344 64.344 65.963 -1.619 RESID 18 (V): CB 28.696 28.696 30.957 -2.261 RESID 18 (V): H 8.691 8.691 7.991 0.700 RESID 19 (R): N 119.083 119.083 119.183 -0.100 RESID 19 (R): HA 3.946 3.946 4.227 -0.281 RESID 19 (R): CA 56.997 56.997 58.253 -1.256 RESID 19 (R): CB 26.827 26.827 30.495 -3.668 RESID 19 (R): H 8.109 8.109 7.433 0.676 RESID 20 (A): N 121.844 121.844 121.930 -0.086 RESID 20 (A): HA 4.161 4.161 4.456 -0.295 RESID 20 (A): CA 52.099 52.099 54.536 -2.438 RESID 20 (A): CB 15.068 15.068 18.412 -3.344 RESID 20 (A): H 8.101 8.101 8.129 -0.028 RESID 21 (V): N 117.623 117.623 118.478 -0.855 RESID 21 (V): HA 3.632 3.632 3.995 -0.363 RESID 21 (V): CA 63.618 63.618 63.640 -0.022 RESID 21 (V): CB 28.548 28.548 31.704 -3.156 RESID 21 (V): H 8.313 8.313 8.269 0.044 RESID 22 (L): N 122.709 122.709 117.670 5.039 RESID 22 (L): HA 4.074 4.074 4.310 -0.236 RESID 22 (L): CA 55.019 55.019 56.585 -1.566 RESID 22 (L): CB 38.302 38.302 42.759 -4.457 RESID 22 (L): H 8.346 8.346 7.171 1.175 RESID 23 (E): N 119.283 119.283 120.308 -1.025 RESID 23 (E): HA 4.124 4.124 4.064 0.060 RESID 23 (E): CA 55.981 55.981 59.055 -3.074 RESID 23 (E): CB 26.182 26.182 29.160 -2.978 RESID 23 (E): H 8.069 8.069 8.120 -0.051 RESID 24 (L): N 120.064 120.064 115.376 4.688 RESID 24 (L): HA 3.980 3.980 4.519 -0.539 RESID 24 (L): CA 55.463 55.463 56.181 -0.718 RESID 24 (L): CB 38.323 38.323 41.331 -3.009 RESID 24 (L): H 7.609 7.609 7.662 -0.053 RESID 25 (K): N 116.908 116.908 119.319 -2.411 RESID 25 (K): HA 3.818 3.818 4.333 -0.515 RESID 25 (K): CA 56.786 56.786 58.550 -1.764 RESID 25 (K): CB 28.943 28.943 32.676 -3.733 RESID 25 (K): H 7.857 7.857 7.477 0.380 RESID 26 (N): N 116.447 116.447 117.113 -0.666 RESID 26 (N): HA 4.536 4.536 4.815 -0.279 RESID 26 (N): CA 52.176 52.176 54.643 -2.467 RESID 26 (N): CB 35.530 35.530 40.052 -4.522 RESID 26 (N): H 7.961 7.961 7.754 0.207 RESID 27 (E): N 118.235 118.235 121.649 -3.414 RESID 27 (E): HA 4.380 4.380 4.261 0.119 RESID 27 (E): CA 54.473 54.473 58.105 -3.631 RESID 27 (E): CB 26.635 26.635 29.528 -2.893 RESID 27 (E): H 8.197 8.197 7.862 0.335 RESID 28 (L): N 119.309 119.309 119.709 -0.400 RESID 28 (L): HA 3.983 3.983 3.813 0.170 RESID 28 (L): CA 55.210 55.210 57.697 -2.487 RESID 28 (L): CB 38.680 38.680 41.508 -2.828 RESID 28 (L): H 8.056 8.056 7.812 0.244 RESID 29 (S): N 111.270 111.270 111.923 -0.653 RESID 29 (S): HA 4.258 4.258 4.504 -0.246 RESID 29 (S): CA 57.830 57.830 58.534 -0.704 RESID 29 (S): CB 60.019 60.019 62.886 -2.867 RESID 29 (S): H 8.075 8.075 7.985 0.090 RESID 30 (Q): N 117.929 117.929 119.373 -1.444 RESID 30 (Q): HA 4.539 4.539 4.466 0.073 RESID 30 (Q): CA 52.480 52.480 56.278 -3.798 RESID 30 (Q): CB 27.102 27.102 31.003 -3.901 RESID 30 (Q): H 7.795 7.795 7.912 -0.117 RESID 31 (L): N 122.454 122.454 122.084 0.370 RESID 31 (L): HA 4.664 4.664 4.798 -0.134 RESID 31 (L): CA 50.165 50.165 52.646 -2.481 RESID 31 (L): CB 38.701 38.701 42.229 -3.528 RESID 31 (L): H 7.644 7.644 7.647 -0.003 RESID 32 (P): HA 4.862 4.862 4.639 0.223 RESID 32 (P): CA 58.335 58.335 61.386 -3.051 RESID 32 (P): CB 27.508 27.508 31.187 -3.679 RESID 33 (P): HA 4.500 4.500 4.269 0.231 RESID 33 (P): CA 59.699 59.699 64.973 -5.274 RESID 33 (P): CB 28.911 28.911 31.965 -3.054 RESID 34 (E): N 116.183 116.183 118.674 -2.491 RESID 34 (E): HA 4.029 4.029 4.166 -0.137 RESID 34 (E): CA 55.817 55.817 58.897 -3.080 RESID 34 (E): CB 25.254 25.254 28.848 -3.594 RESID 34 (E): H 9.120 9.120 8.627 0.493 RESID 35 (G): N 107.066 107.066 105.813 1.253 RESID 35 (G): CA 42.921 42.921 45.852 -2.931 RESID 35 (G): H 8.314 8.314 7.644 0.670 RESID 36 (Y): N 119.346 119.346 122.554 -3.208 RESID 36 (Y): HA 4.303 4.303 4.409 -0.106 RESID 36 (Y): CA 55.672 55.672 58.746 -3.074 RESID 36 (Y): CB 34.367 34.367 38.442 -4.075 RESID 36 (Y): H 7.781 7.781 7.541 0.240 RESID 37 (V): N 116.348 116.348 118.765 -2.417 RESID 37 (V): HA 3.827 3.827 3.721 0.106 RESID 37 (V): CA 62.520 62.520 65.812 -3.292 RESID 37 (V): CB 28.643 28.643 31.539 -2.896 RESID 37 (V): H 7.378 7.378 7.620 -0.242 RESID 38 (V): N 119.494 119.494 116.747 2.747 RESID 38 (V): HA 3.666 3.666 3.928 -0.262 RESID 38 (V): CA 62.989 62.989 64.779 -1.790 RESID 38 (V): CB 28.817 28.817 32.217 -3.400 RESID 38 (V): H 7.200 7.200 7.371 -0.171 RESID 39 (V): N 117.094 117.094 120.906 -3.812 RESID 39 (V): HA 3.965 3.965 3.645 0.320 RESID 39 (V): CA 62.333 62.333 66.434 -4.101 RESID 39 (V): CB 28.518 28.518 31.382 -2.864 RESID 39 (V): H 7.163 7.163 7.546 -0.383 RESID 40 (V): N 119.702 119.702 119.237 0.465 RESID 40 (V): HA 3.534 3.534 3.532 0.002 RESID 40 (V): CA 63.920 63.920 66.405 -2.485 RESID 40 (V): CB 28.382 28.382 30.756 -2.374 RESID 40 (V): H 7.949 7.949 8.135 -0.186 RESID 41 (K): N 122.322 122.322 120.125 2.197 RESID 41 (K): HA 4.047 4.047 3.969 0.078 RESID 41 (K): CA 56.827 56.827 60.404 -3.577 RESID 41 (K): CB 29.100 29.100 32.044 -2.944 RESID 41 (K): H 8.244 8.244 8.175 0.069 RESID 42 (N): N 118.585 118.585 114.947 3.638 RESID 42 (N): HA 4.574 4.574 4.540 0.034 RESID 42 (N): CA 53.248 53.248 55.487 -2.239 RESID 42 (N): CB 34.435 34.435 37.622 -3.187 RESID 42 (N): H 7.982 7.982 7.824 0.158 RESID 43 (V): N 122.328 122.328 116.415 5.913 RESID 43 (V): HA 3.524 3.524 4.150 -0.626 RESID 43 (V): CA 64.049 64.049 64.154 -0.105 RESID 43 (V): CB 28.236 28.236 31.903 -3.667 RESID 43 (V): H 8.213 8.213 7.537 0.676 RESID 44 (G): N 106.414 106.414 107.535 -1.121 RESID 44 (G): CA 44.807 44.807 45.698 -0.891 RESID 44 (G): H 8.349 8.349 7.840 0.509 RESID 45 (L): N 123.430 123.430 120.458 2.972 RESID 45 (L): HA 4.131 4.131 4.337 -0.206 RESID 45 (L): CA 54.728 54.728 56.190 -1.462 RESID 45 (L): CB 38.718 38.718 42.045 -3.327 RESID 45 (L): H 8.203 8.203 7.978 0.225 RESID 46 (T): N 117.096 117.096 112.718 4.378 RESID 46 (T): HA 3.862 3.862 4.245 -0.383 RESID 46 (T): CA 63.646 63.646 65.037 -1.391 RESID 46 (T): CB 65.380 65.380 69.167 -3.787 RESID 46 (T): H 8.098 8.098 8.071 0.027 RESID 47 (L): N 123.627 123.627 118.897 4.730 RESID 47 (L): HA 4.059 4.059 4.424 -0.365 RESID 47 (L): CA 55.041 55.041 57.566 -2.525 RESID 47 (L): CB 38.072 38.072 40.785 -2.713 RESID 47 (L): H 8.665 8.665 7.729 0.936 RESID 48 (R): N 119.322 119.322 117.371 1.951 RESID 48 (R): HA 3.937 3.937 4.014 -0.077 RESID 48 (R): CA 56.798 56.798 58.758 -1.960 RESID 48 (R): CB 26.781 26.781 30.150 -3.369 RESID 48 (R): H 8.123 8.123 7.603 0.520 RESID 49 (K): N 120.295 120.295 115.931 4.364 RESID 49 (K): HA 4.049 4.049 4.263 -0.214 RESID 49 (K): CA 56.712 56.712 57.362 -0.650 RESID 49 (K): CB 29.249 29.249 32.829 -3.580 RESID 49 (K): H 7.685 7.685 7.718 -0.033 RESID 50 (L): N 121.345 121.345 119.014 2.331 RESID 50 (L): HA 4.074 4.074 4.452 -0.378 RESID 50 (L): CA 55.024 55.024 56.887 -1.863 RESID 50 (L): CB 38.309 38.309 42.214 -3.905 RESID 50 (L): H 8.157 8.157 7.302 0.855 RESID 51 (I): N 120.276 120.276 120.536 -0.260 RESID 51 (I): HA 3.418 3.418 3.991 -0.573 RESID 51 (I): CA 61.865 61.865 64.706 -2.841 RESID 51 (I): CB 33.184 33.184 37.613 -4.429 RESID 51 (I): H 8.981 8.981 8.470 0.511 RESID 52 (G): N 106.021 106.021 104.306 1.715 RESID 52 (G): CA 44.625 44.625 45.874 -1.249 RESID 52 (G): H 8.136 8.136 8.114 0.022 RESID 53 (S): N 116.896 116.896 116.576 0.320 RESID 53 (S): HA 4.348 4.348 4.489 -0.141 RESID 53 (S): CA 58.386 58.386 60.858 -2.472 RESID 53 (S): CB 59.840 59.840 64.049 -4.209 RESID 53 (S): H 8.113 8.113 7.962 0.151 RESID 54 (V): N 123.810 123.810 120.023 3.787 RESID 54 (V): HA 3.622 3.622 3.882 -0.260 RESID 54 (V): CA 63.551 63.551 64.993 -1.442 RESID 54 (V): CB 28.573 28.573 32.034 -3.461 RESID 54 (V): H 7.789 7.789 7.798 -0.009 RESID 55 (D): N 122.514 122.514 121.251 1.263 RESID 55 (D): HA 4.433 4.433 4.275 0.158 RESID 55 (D): CA 55.059 55.059 57.599 -2.540 RESID 55 (D): CB 36.787 36.787 40.734 -3.947 RESID 55 (D): H 8.626 8.626 7.615 1.011 RESID 56 (D): N 116.790 116.790 117.979 -1.189 RESID 56 (D): HA 4.374 4.374 4.501 -0.127 RESID 56 (D): CA 53.527 53.527 55.479 -1.952 RESID 56 (D): CB 37.783 37.783 41.035 -3.252 RESID 56 (D): H 7.736 7.736 8.319 -0.583 RESID 57 (L): N 118.956 118.956 119.572 -0.616 RESID 57 (L): HA 4.363 4.363 4.318 0.045 RESID 57 (L): CA 52.545 52.545 55.186 -2.641 RESID 57 (L): CB 40.602 40.602 41.797 -1.195 RESID 57 (L): H 7.358 7.358 7.629 -0.271 RESID 58 (L): N 119.411 119.411 122.742 -3.331 RESID 58 (L): HA 3.890 3.890 4.103 -0.213 RESID 58 (L): CA 57.257 57.257 60.687 -3.430 RESID 58 (L): CB 37.501 37.501 39.517 -2.016 RESID 58 (L): H 7.842 7.842 7.647 0.195 RESID 59 (P): HA 4.330 4.330 4.356 -0.026 RESID 59 (P): CA 62.566 62.566 63.668 -1.102 RESID 59 (P): CB 28.343 28.343 31.156 -2.813 RESID 60 (S): N 110.513 110.513 114.432 -3.919 RESID 60 (S): HA 4.350 4.350 4.558 -0.208 RESID 60 (S): CA 58.446 58.446 57.862 0.584 RESID 60 (S): CB 61.153 61.153 63.403 -2.249 RESID 60 (S): H 8.117 8.117 7.923 0.194 RESID 61 (L): N 122.023 122.023 118.148 3.875 RESID 61 (L): HA 4.683 4.683 5.057 -0.374 RESID 61 (L): CA 49.389 49.389 51.755 -2.366 RESID 61 (L): CB 37.633 37.633 42.893 -5.260 RESID 61 (L): H 7.802 7.802 7.264 0.537 RESID 62 (P): HA 4.008 4.008 4.692 -0.684 RESID 62 (P): CA 61.194 61.194 62.586 -1.392 RESID 62 (P): CB 28.385 28.385 32.846 -4.461 RESID 63 (S): HA 4.416 4.416 4.637 -0.221 RESID 63 (S): CA 56.891 56.891 58.473 -1.582 RESID 63 (S): CB 59.896 59.896 62.936 -3.040 RESID 63 (S): H 7.985 7.985 8.213 -0.228 RESID 64 (S): N 115.279 115.279 115.939 -0.660 RESID 64 (S): HA 4.255 4.255 4.483 -0.228 RESID 64 (S): CA 57.906 57.906 58.366 -0.460 RESID 64 (S): CB 59.627 59.627 63.722 -4.095 RESID 64 (S): H 8.550 8.550 7.526 1.024 RESID 65 (S): N 117.829 117.829 118.265 -0.436 RESID 65 (S): HA 4.541 4.541 4.474 0.067 RESID 65 (S): CA 57.789 57.789 60.369 -2.580 RESID 65 (S): CB 61.171 61.171 63.335 -2.164 RESID 65 (S): H 7.510 7.510 8.302 -0.792 RESID 66 (R): N 120.276 120.276 122.885 -2.609 RESID 66 (R): HA 3.742 3.742 4.070 -0.328 RESID 66 (R): CA 57.510 57.510 59.657 -2.147 RESID 66 (R): CB 26.890 26.890 29.907 -3.017 RESID 66 (R): H 7.804 7.804 8.333 -0.529 RESID 67 (T): N 113.506 113.506 112.717 0.789 RESID 67 (T): HA 3.974 3.974 4.043 -0.069 RESID 67 (T): CA 63.482 63.482 66.097 -2.615 RESID 67 (T): CB 65.385 65.385 67.926 -2.541 RESID 67 (T): H 7.995 7.995 8.182 -0.187 RESID 68 (E): N 122.251 122.251 120.882 1.369 RESID 68 (E): HA 4.121 4.121 4.288 -0.167 RESID 68 (E): CA 56.197 56.197 57.880 -1.683 RESID 68 (E): CB 26.520 26.520 29.623 -3.103 RESID 68 (E): H 7.907 7.907 7.937 -0.030 RESID 69 (I): N 121.022 121.022 121.419 -0.397 RESID 69 (I): HA 3.493 3.493 3.703 -0.210 RESID 69 (I): CA 62.668 62.668 66.126 -3.458 RESID 69 (I): CB 34.837 34.837 38.181 -3.344 RESID 69 (I): H 7.907 7.907 7.585 0.322 RESID 70 (E): N 120.946 120.946 118.074 2.872 RESID 70 (E): HA 4.498 4.498 3.995 0.503 RESID 70 (E): CA 56.082 56.082 58.557 -2.475 RESID 70 (E): CB 26.601 26.601 29.695 -3.094 RESID 70 (E): H 8.932 8.932 8.478 0.454 RESID 71 (G): N 106.288 106.288 104.732 1.556 RESID 71 (G): CA 44.197 44.197 45.526 -1.329 RESID 71 (G): H 8.049 8.049 7.763 0.286 RESID 72 (T): N 119.521 119.521 118.077 1.444 RESID 72 (T): HA 4.106 4.106 4.284 -0.178 RESID 72 (T): CA 63.268 63.268 65.602 -2.334 RESID 72 (T): CB 65.029 65.029 69.408 -4.379 RESID 72 (T): H 7.943 7.943 7.834 0.109 RESID 73 (Q): N 122.305 122.305 120.374 1.931 RESID 73 (Q): HA 3.773 3.773 4.080 -0.307 RESID 73 (Q): CA 57.686 57.686 58.481 -0.795 RESID 73 (Q): CB 27.041 27.041 28.404 -1.363 RESID 73 (Q): H 8.472 8.472 8.541 -0.069 RESID 74 (K): N 117.470 117.470 116.036 1.434 RESID 74 (K): HA 4.045 4.045 4.339 -0.294 RESID 74 (K): CA 56.876 56.876 57.857 -0.981 RESID 74 (K): CB 28.951 28.951 32.333 -3.382 RESID 74 (K): H 7.769 7.769 8.135 -0.366 RESID 75 (L): N 121.770 121.770 119.317 2.453 RESID 75 (L): HA 4.066 4.066 4.442 -0.376 RESID 75 (L): CA 54.945 54.945 56.921 -1.976 RESID 75 (L): CB 38.549 38.549 41.640 -3.091 RESID 75 (L): H 7.670 7.670 7.346 0.324 RESID 76 (L): N 118.590 118.590 120.436 -1.846 RESID 76 (L): HA 4.111 4.111 4.314 -0.203 RESID 76 (L): CA 55.200 55.200 57.161 -1.961 RESID 76 (L): CB 38.446 38.446 41.732 -3.286 RESID 76 (L): H 7.985 7.985 8.325 -0.340 RESID 77 (N): N 116.292 116.292 114.862 1.430 RESID 77 (N): HA 4.448 4.448 4.728 -0.280 RESID 77 (N): CA 53.609 53.609 54.226 -0.617 RESID 77 (N): CB 35.496 35.496 39.261 -3.764 RESID 77 (N): H 7.620 7.620 7.771 -0.151 RESID 78 (K): N 124.328 124.328 119.480 4.848 RESID 78 (K): HA 4.092 4.092 4.401 -0.309 RESID 78 (K): CA 56.706 56.706 57.907 -1.201 RESID 78 (K): CB 28.745 28.745 33.533 -4.788 RESID 78 (K): H 7.939 7.939 7.984 -0.045 RESID 79 (D): N 120.664 120.664 119.387 1.277 RESID 79 (D): HA 4.333 4.333 4.441 -0.108 RESID 79 (D): CA 52.584 52.584 56.742 -4.157 RESID 79 (D): CB 35.446 35.446 40.683 -5.237 RESID 79 (D): H 9.135 9.135 7.950 1.185 RESID 80 (L): N 122.863 122.863 113.584 9.279 RESID 80 (L): HA 4.065 4.065 4.627 -0.562 RESID 80 (L): CA 55.030 55.030 55.804 -0.774 RESID 80 (L): CB 37.735 37.735 40.560 -2.825 RESID 80 (L): H 8.397 8.397 7.620 0.777 RESID 81 (A): N 121.604 121.604 123.485 -1.881 RESID 81 (A): HA 4.027 4.027 4.053 -0.026 RESID 81 (A): CA 52.448 52.448 55.263 -2.815 RESID 81 (A): CB 14.402 14.402 18.172 -3.770 RESID 81 (A): H 7.730 7.730 8.267 -0.537 RESID 82 (E): N 118.196 118.196 116.444 1.752 RESID 82 (E): HA 4.289 4.289 4.213 0.076 RESID 82 (E): CA 55.821 55.821 58.411 -2.590 RESID 82 (E): CB 26.299 26.299 29.289 -2.990 RESID 82 (E): H 8.223 8.223 7.962 0.261 RESID 83 (L): N 121.033 121.033 121.662 -0.629 RESID 83 (L): HA 3.955 3.955 4.213 -0.258 RESID 83 (L): CA 55.624 55.624 57.196 -1.572 RESID 83 (L): CB 38.483 38.483 41.809 -3.326 RESID 83 (L): H 7.905 7.905 7.639 0.266 RESID 84 (I): N 119.483 119.483 118.514 0.969 RESID 84 (I): HA 3.560 3.560 3.547 0.013 RESID 84 (I): CA 62.834 62.834 65.961 -3.127 RESID 84 (I): CB 34.702 34.702 37.504 -2.802 RESID 84 (I): H 8.534 8.534 8.535 -0.001 RESID 85 (N): N 118.591 118.591 116.912 1.679 RESID 85 (N): HA 4.454 4.454 4.408 0.046 RESID 85 (N): CA 53.765 53.765 55.865 -2.100 RESID 85 (N): CB 35.462 35.462 38.299 -2.837 RESID 85 (N): H 8.154 8.154 7.846 0.308 RESID 86 (K): N 117.823 117.823 118.241 -0.418 RESID 86 (K): HA 4.097 4.097 4.229 -0.132 RESID 86 (K): CA 54.888 54.888 58.229 -3.341 RESID 86 (K): CB 28.268 28.268 32.728 -4.460 RESID 86 (K): H 8.533 8.533 7.516 1.017 RESID 87 (M): N 122.900 122.900 120.514 2.386 RESID 87 (M): HA 4.386 4.386 4.268 0.118 RESID 87 (M): CA 56.165 56.165 57.372 -1.207 RESID 87 (M): CB 29.519 29.519 32.484 -2.965 RESID 87 (M): H 8.739 8.739 7.981 0.758 RESID 88 (R): N 119.722 119.722 118.713 1.009 RESID 88 (R): HA 4.119 4.119 4.399 -0.280 RESID 88 (R): CA 56.287 56.287 58.484 -2.197 RESID 88 (R): CB 26.511 26.511 29.480 -2.969 RESID 88 (R): H 8.291 8.291 7.839 0.452 RESID 89 (L): N 119.699 119.699 117.797 1.902 RESID 89 (L): HA 4.072 4.072 4.437 -0.365 RESID 89 (L): CA 54.821 54.821 55.097 -0.276 RESID 89 (L): CB 38.657 38.657 41.950 -3.293 RESID 89 (L): H 7.754 7.754 7.418 0.336 RESID 90 (A): N 122.323 122.323 121.658 0.665 RESID 90 (A): HA 4.035 4.035 4.163 -0.128 RESID 90 (A): CA 52.219 52.219 54.309 -2.090 RESID 90 (A): CB 14.806 14.806 19.384 -4.578 RESID 90 (A): H 8.146 8.146 7.589 0.557 RESID 91 (Q): N 116.848 116.848 117.379 -0.531 RESID 91 (Q): HA 3.996 3.996 4.028 -0.032 RESID 91 (Q): CA 55.339 55.339 57.178 -1.839 RESID 91 (Q): CB 26.112 26.112 28.572 -2.460 RESID 91 (Q): H 8.235 8.235 8.034 0.201 RESID 92 (Q): N 118.019 118.019 120.415 -2.396 RESID 92 (Q): HA 4.135 4.135 4.129 0.006 RESID 92 (Q): CA 54.773 54.773 56.615 -1.842 RESID 92 (Q): CB 26.012 26.012 29.644 -3.632 RESID 92 (Q): H 8.045 8.045 8.152 -0.107 RESID 93 (N): N 115.968 115.968 120.881 -4.913 RESID 93 (N): HA 4.807 4.807 4.580 0.227 RESID 93 (N): CA 50.779 50.779 53.685 -2.906 RESID 93 (N): CB 35.656 35.656 37.391 -1.735 RESID 93 (N): H 7.823 7.823 8.657 -0.834 RESID 94 (A): N 123.239 123.239 124.443 -1.204 RESID 94 (A): HA 4.288 4.288 4.672 -0.384 RESID 94 (A): CA 51.725 51.725 51.160 0.565 RESID 94 (A): CB 16.092 16.092 20.803 -4.712 RESID 94 (A): H 7.645 7.645 7.964 -0.319 RESID 95 (V): N 111.959 111.959 124.677 -12.718 RESID 95 (V): HA 4.453 4.453 4.266 0.187 RESID 95 (V): CA 58.251 58.251 62.526 -4.275 RESID 95 (V): CB 28.512 28.512 31.027 -2.515 RESID 95 (V): H 7.891 7.891 8.644 -0.753 RESID 96 (T): N 113.698 113.698 118.087 -4.389 RESID 96 (T): HA 4.631 4.631 4.495 0.136 RESID 96 (T): CA 58.630 58.630 60.840 -2.210 RESID 96 (T): CB 68.174 68.174 70.702 -2.528 RESID 96 (T): H 7.773 7.773 7.832 -0.059 RESID 98 (L): N 122.520 122.520 122.252 0.268 RESID 98 (L): HA 4.509 4.509 4.142 0.367 RESID 98 (L): CA 51.924 51.924 56.493 -4.569 RESID 98 (L): CB 39.400 39.400 40.666 -1.266 RESID 98 (L): H 7.929 7.929 7.639 0.290 RESID 99 (S): N 116.908 116.908 114.293 2.615 RESID 99 (S): HA 4.063 4.063 4.089 -0.026 RESID 99 (S): CA 57.959 57.959 60.997 -3.038 RESID 99 (S): CB 60.553 60.553 63.137 -2.584 RESID 99 (S): H 7.890 7.890 8.226 -0.336 RESID 100 (E): N 120.438 120.438 118.882 1.556 RESID 100 (E): HA 4.048 4.048 4.260 -0.212 RESID 100 (E): CA 56.661 56.661 58.471 -1.810 RESID 100 (E): CB 26.074 26.074 30.080 -4.006 RESID 100 (E): H 8.483 8.483 7.789 0.694 RESID 101 (E): N 121.245 121.245 121.340 -0.095 RESID 101 (E): HA 4.118 4.118 4.130 -0.012 RESID 101 (E): CA 56.036 56.036 58.722 -2.686 RESID 101 (E): CB 26.068 26.068 29.692 -3.624 RESID 101 (E): H 8.265 8.265 7.639 0.626 RESID 102 (A): N 121.752 121.752 120.104 1.648 RESID 102 (A): HA 4.090 4.090 4.256 -0.166 RESID 102 (A): CA 52.069 52.069 53.908 -1.839 RESID 102 (A): CB 15.195 15.195 18.369 -3.174 RESID 102 (A): H 8.299 8.299 8.315 -0.016 RESID 103 (K): N 119.164 119.164 117.670 1.494 RESID 103 (K): HA 3.776 3.776 4.233 -0.457 RESID 103 (K): CA 57.444 57.444 58.707 -1.263 RESID 103 (K): CB 29.058 29.058 33.089 -4.031 RESID 103 (K): H 8.162 8.162 7.610 0.552 RESID 104 (R): N 119.658 119.658 117.857 1.801 RESID 104 (R): HA 3.938 3.938 4.200 -0.262 RESID 104 (R): CA 56.860 56.860 58.341 -1.481 RESID 104 (R): CB 26.574 26.574 29.760 -3.186 RESID 104 (R): H 8.124 8.124 7.567 0.557 RESID 105 (Q): N 118.041 118.041 118.146 -0.105 RESID 105 (Q): HA 4.119 4.119 4.216 -0.097 RESID 105 (Q): CA 56.087 56.087 58.013 -1.926 RESID 105 (Q): CB 25.114 25.114 28.668 -3.554 RESID 105 (Q): H 8.239 8.239 7.687 0.552 RESID 106 (M): N 120.652 120.652 116.090 4.562 RESID 106 (M): HA 3.874 3.874 4.133 -0.259 RESID 106 (M): CA 56.806 56.806 58.461 -1.655 RESID 106 (M): CB 29.684 29.684 31.934 -2.250 RESID 106 (M): H 8.018 8.018 7.527 0.491 RESID 107 (L): N 121.392 121.392 119.300 2.092 RESID 107 (L): HA 3.975 3.975 4.320 -0.345 RESID 107 (L): CA 55.240 55.240 57.922 -2.682 RESID 107 (L): CB 37.729 37.729 42.084 -4.355 RESID 107 (L): H 8.347 8.347 7.829 0.518 RESID 108 (T): N 118.592 118.592 114.129 4.463 RESID 108 (T): HA 4.001 4.001 4.031 -0.030 RESID 108 (T): CA 63.629 63.629 66.030 -2.401 RESID 108 (T): CB 65.560 65.560 68.396 -2.836 RESID 108 (T): H 8.554 8.554 7.868 0.686 RESID 109 (A): N 123.471 123.471 122.615 0.856 RESID 109 (A): HA 4.248 4.248 4.411 -0.163 RESID 109 (A): CA 51.865 51.865 54.183 -2.318 RESID 109 (A): CB 15.003 15.003 18.804 -3.801 RESID 109 (A): H 7.931 7.931 7.386 0.545 RESID 110 (S): N 116.087 116.087 115.358 0.729 RESID 110 (S): HA 4.048 4.048 4.153 -0.105 RESID 110 (S): CA 59.406 59.406 61.936 -2.530 RESID 110 (S): CB 59.468 59.468 62.389 -2.921 RESID 110 (S): H 8.362 8.362 7.465 0.897 RESID 111 (H): N 123.445 123.445 121.201 2.244 RESID 111 (H): HA 4.256 4.256 4.235 0.021 RESID 111 (H): CA 57.122 57.122 59.164 -2.042 RESID 111 (H): CB 26.863 26.863 29.318 -2.455 RESID 111 (H): H 8.022 8.022 7.792 0.230 RESID 112 (T): N 115.601 115.601 116.628 -1.027 RESID 112 (T): HA 3.674 3.674 3.762 -0.088 RESID 112 (T): CA 63.525 63.525 66.950 -3.425 RESID 112 (T): CB 66.081 66.081 68.417 -2.336 RESID 112 (T): H 8.185 8.185 7.905 0.280 RESID 113 (L): N 119.695 119.695 118.771 0.924 RESID 113 (L): HA 4.258 4.258 4.230 0.028 RESID 113 (L): CA 55.454 55.454 57.425 -1.971 RESID 113 (L): CB 39.351 39.351 41.831 -2.480 RESID 113 (L): H 7.129 7.129 7.834 -0.705 RESID 114 (A): N 119.562 119.562 119.035 0.527 RESID 114 (A): HA 3.835 3.835 4.128 -0.293 RESID 114 (A): CA 52.446 52.446 53.842 -1.396 RESID 114 (A): CB 15.110 15.110 19.704 -4.594 RESID 114 (A): H 7.474 7.474 7.506 -0.032 RESID 115 (V): N 120.076 120.076 117.589 2.487 RESID 115 (V): HA 3.420 3.420 3.511 -0.091 RESID 115 (V): CA 63.466 63.466 66.460 -2.994 RESID 115 (V): CB 28.592 28.592 30.772 -2.180 RESID 115 (V): H 8.088 8.088 8.216 -0.128 RESID 116 (D): N 120.644 120.644 116.449 4.195 RESID 116 (D): HA 4.535 4.535 4.495 0.040 RESID 116 (D): CA 54.112 54.112 55.491 -1.379 RESID 116 (D): CB 35.328 35.328 40.985 -5.657 RESID 116 (D): H 8.538 8.538 8.000 0.538 RESID 117 (A): N 124.024 124.024 120.977 3.047 RESID 117 (A): HA 3.957 3.957 4.389 -0.432 RESID 117 (A): CA 52.394 52.394 53.830 -1.436 RESID 117 (A): CB 15.116 15.116 19.962 -4.846 RESID 117 (A): H 8.441 8.441 7.803 0.638 RESID 118 (K): N 118.777 118.777 119.349 -0.572 RESID 118 (K): HA 3.932 3.932 3.987 -0.055 RESID 118 (K): CA 56.394 56.394 59.789 -3.395 RESID 118 (K): CB 28.451 28.451 32.239 -3.788 RESID 118 (K): H 7.633 7.633 8.265 -0.632 RESID 119 (N): N 119.142 119.142 116.669 2.473 RESID 119 (N): HA 4.533 4.533 4.598 -0.065 RESID 119 (N): CA 52.995 52.995 55.045 -2.050 RESID 119 (N): CB 34.084 34.084 38.566 -4.482 RESID 119 (N): H 8.224 8.224 7.949 0.275 RESID 120 (L): N 123.090 123.090 122.608 0.482 RESID 120 (L): HA 4.117 4.117 4.443 -0.326 RESID 120 (L): CA 55.325 55.325 56.998 -1.673 RESID 120 (L): CB 37.463 37.463 41.844 -4.381 RESID 120 (L): H 8.112 8.112 7.500 0.612 RESID 121 (L): N 120.452 120.452 116.837 3.615 RESID 121 (L): HA 3.835 3.835 4.252 -0.417 RESID 121 (L): CA 55.202 55.202 58.100 -2.898 RESID 121 (L): CB 38.602 38.602 41.427 -2.825 RESID 121 (L): H 7.838 7.838 8.269 -0.431 RESID 122 (D): N 117.456 117.456 117.805 -0.349 RESID 122 (D): HA 4.371 4.371 4.485 -0.114 RESID 122 (D): CA 54.605 54.605 55.170 -0.565 RESID 122 (D): CB 37.188 37.188 41.564 -4.376 RESID 122 (D): H 8.255 8.255 7.670 0.585 RESID 123 (A): N 122.347 122.347 123.317 -0.970 RESID 123 (A): HA 4.172 4.172 4.050 0.122 RESID 123 (A): CA 52.081 52.081 55.084 -3.003 RESID 123 (A): CB 15.170 15.170 18.515 -3.345 RESID 123 (A): H 7.954 7.954 7.448 0.506 RESID 124 (V): N 121.576 121.576 117.759 3.817 RESID 124 (V): HA 3.512 3.512 3.654 -0.142 RESID 124 (V): CA 64.113 64.113 66.347 -2.234 RESID 124 (V): CB 28.266 28.266 31.242 -2.976 RESID 124 (V): H 8.626 8.626 7.768 0.858 RESID 125 (D): N 121.207 121.207 118.556 2.651 RESID 125 (D): HA 4.315 4.315 4.382 -0.067 RESID 125 (D): CA 54.782 54.782 57.655 -2.873 RESID 125 (D): CB 36.847 36.847 40.393 -3.546 RESID 125 (D): H 9.157 9.157 8.449 0.708 RESID 126 (Q): N 117.824 117.824 117.138 0.686 RESID 126 (Q): HA 4.059 4.059 4.335 -0.276 RESID 126 (Q): CA 55.444 55.444 57.364 -1.920 RESID 126 (Q): CB 25.930 25.930 29.382 -3.452 RESID 126 (Q): H 8.124 8.124 7.645 0.479 RESID 127 (A): N 122.709 122.709 123.797 -1.088 RESID 127 (A): HA 4.160 4.160 4.191 -0.031 RESID 127 (A): CA 52.033 52.033 54.658 -2.625 RESID 127 (A): CB 17.106 17.106 18.685 -1.579 RESID 127 (A): H 7.950 7.950 7.805 0.145 RESID 128 (K): N 117.083 117.083 118.544 -1.461 RESID 128 (K): HA 3.823 3.823 4.056 -0.233 RESID 128 (K): CA 56.968 56.968 59.550 -2.582 RESID 128 (K): CB 29.792 29.792 32.637 -2.845 RESID 128 (K): H 8.412 8.412 8.345 0.067 RESID 129 (V): N 119.512 119.512 118.752 0.760 RESID 129 (V): HA 3.763 3.763 3.781 -0.018 RESID 129 (V): CA 63.073 63.073 65.895 -2.822 RESID 129 (V): CB 28.644 28.644 31.674 -3.030 RESID 129 (V): H 7.685 7.685 7.419 0.266 RESID 130 (L): N 120.658 120.658 119.589 1.069 RESID 130 (L): HA 4.101 4.101 4.135 -0.034 RESID 130 (L): CA 54.457 54.457 57.017 -2.560 RESID 130 (L): CB 38.802 38.802 40.513 -1.711 RESID 130 (L): H 7.795 7.795 7.542 0.253 RESID 131 (A): N 120.271 120.271 120.201 0.070 RESID 131 (A): HA 4.237 4.237 4.028 0.209 RESID 131 (A): CA 50.207 50.207 54.637 -4.430 RESID 131 (A): CB 16.125 16.125 18.670 -2.545 RESID 131 (A): H 8.018 8.018 7.479 0.539 RESID 132 (N): N 115.024 115.024 115.162 -0.138 RESID 132 (N): HA 4.612 4.612 4.557 0.055 RESID 132 (N): CA 51.078 51.078 55.099 -4.021 RESID 132 (N): CB 35.462 35.462 38.990 -3.528 RESID 132 (N): H 7.831 7.831 7.462 0.369 RESID 133 (L): N 119.337 119.337 119.452 -0.115 RESID 133 (L): HA 4.341 4.341 3.975 0.366 RESID 133 (L): CA 52.302 52.302 56.482 -4.180 RESID 133 (L): CB 39.555 39.555 41.892 -2.337 RESID 133 (L): H 7.927 7.927 7.354 0.573 RESID 134 (A): N 123.399 123.399 119.725 3.674 RESID 134 (A): HA 4.318 4.318 4.316 0.002 RESID 134 (A): CA 49.341 49.341 51.453 -2.112 RESID 134 (A): CB 16.455 16.455 20.561 -4.106 RESID 134 (A): H 7.798 7.798 7.456 0.342 N HA C CA CB H RESID 3 (L): -3.738 -0.225 ----- -2.142 -2.152 -0.599 RESID 4 (D): 0.533 -0.016 ----- -3.267 -3.630 0.582 RESID 5 (R): 0.375 -0.317 ----- -3.985 -4.965 0.026 RESID 6 (T): -3.721 -0.730 ----- -0.424 -3.449 -0.278 RESID 7 (D): -4.524 -0.225 ----- -3.637 -4.345 -0.122 RESID 8 (D): -0.623 -0.116 ----- -3.856 -2.926 -0.817 RESID 9 (L): 3.686 -0.470 ----- -0.747 -3.358 -0.105 RESID 10 (V): -0.038 -0.325 ----- -1.200 -4.253 -0.339 RESID 11 (Y): 4.798 -0.682 ----- -0.146 -1.953 0.237 RESID 12 (L): -2.013 -0.265 ----- -1.812 -2.624 0.860 RESID 13 (N): -0.640 0.156 ----- -3.039 -2.215 0.432 RESID 14 (V): 1.782 -0.147 ----- -1.230 -3.787 1.249 RESID 15 (M): -0.885 0.111 ----- -4.996 -2.923 0.863 RESID 16 (E): 1.549 0.085 ----- -2.712 -3.025 0.133 RESID 17 (L): 1.033 0.019 ----- -2.799 -3.632 0.572 RESID 18 (V): 2.275 -0.347 ----- -1.619 -2.261 0.700 RESID 19 (R): -0.100 -0.281 ----- -1.256 -3.668 0.676 RESID 20 (A): -0.086 -0.295 ----- -2.438 -3.344 -0.028 RESID 21 (V): -0.855 -0.363 ----- -0.022 -3.156 0.044 RESID 22 (L): 5.039 -0.236 ----- -1.566 -4.457 1.175 RESID 23 (E): -1.025 0.060 ----- -3.074 -2.978 -0.051 RESID 24 (L): 4.688 -0.539 ----- -0.718 -3.009 -0.053 RESID 25 (K): -2.411 -0.515 ----- -1.764 -3.733 0.380 RESID 26 (N): -0.666 -0.279 ----- -2.467 -4.522 0.207 RESID 27 (E): -3.414 0.119 ----- -3.631 -2.893 0.335 RESID 28 (L): -0.400 0.170 ----- -2.487 -2.828 0.244 RESID 29 (S): -0.653 -0.246 ----- -0.704 -2.867 0.090 RESID 30 (Q): -1.444 0.073 ----- -3.798 -3.901 -0.117 RESID 31 (L): 0.370 -0.134 ----- -2.481 -3.528 -0.003 RESID 32 (P): ----- 0.223 ----- -3.051 -3.679 ----- RESID 33 (P): ----- 0.231 ----- -5.274 -3.054 ----- RESID 34 (E): -2.491 -0.137 ----- -3.080 -3.594 0.493 RESID 35 (G): 1.253 ----- ----- -2.931 ----- 0.670 RESID 36 (Y): -3.208 -0.106 ----- -3.074 -4.075 0.240 RESID 37 (V): -2.417 0.106 ----- -3.292 -2.896 -0.242 RESID 38 (V): 2.747 -0.262 ----- -1.790 -3.400 -0.171 RESID 39 (V): -3.812 0.320 ----- -4.101 -2.864 -0.383 RESID 40 (V): 0.465 0.002 ----- -2.485 -2.374 -0.186 RESID 41 (K): 2.197 0.078 ----- -3.577 -2.944 0.069 RESID 42 (N): 3.638 0.034 ----- -2.239 -3.187 0.158 RESID 43 (V): 5.913 -0.626 ----- -0.105 -3.667 0.676 RESID 44 (G): -1.121 ----- ----- -0.891 ----- 0.509 RESID 45 (L): 2.972 -0.206 ----- -1.462 -3.327 0.225 RESID 46 (T): 4.378 -0.383 ----- -1.391 -3.787 0.027 RESID 47 (L): 4.730 -0.365 ----- -2.525 -2.713 0.936 RESID 48 (R): 1.951 -0.077 ----- -1.960 -3.369 0.520 RESID 49 (K): 4.364 -0.214 ----- -0.650 -3.580 -0.033 RESID 50 (L): 2.331 -0.378 ----- -1.863 -3.905 0.855 RESID 51 (I): -0.260 -0.573 ----- -2.841 -4.429 0.511 RESID 52 (G): 1.715 ----- ----- -1.249 ----- 0.022 RESID 53 (S): 0.320 -0.141 ----- -2.472 -4.209 0.151 RESID 54 (V): 3.787 -0.260 ----- -1.442 -3.461 -0.009 RESID 55 (D): 1.263 0.158 ----- -2.540 -3.947 1.011 RESID 56 (D): -1.189 -0.127 ----- -1.952 -3.252 -0.583 RESID 57 (L): -0.616 0.045 ----- -2.641 -1.195 -0.271 RESID 58 (L): -3.331 -0.213 ----- -3.430 -2.016 0.195 RESID 59 (P): ----- -0.026 ----- -1.102 -2.813 ----- RESID 60 (S): -3.919 -0.208 ----- 0.584 -2.249 0.194 RESID 61 (L): 3.875 -0.374 ----- -2.366 -5.260 0.537 RESID 62 (P): ----- -0.684 ----- -1.392 -4.461 ----- RESID 63 (S): ----- -0.221 ----- -1.582 -3.040 -0.228 RESID 64 (S): -0.660 -0.228 ----- -0.460 -4.095 1.024 RESID 65 (S): -0.436 0.067 ----- -2.580 -2.164 -0.792 RESID 66 (R): -2.609 -0.328 ----- -2.147 -3.017 -0.529 RESID 67 (T): 0.789 -0.069 ----- -2.615 -2.541 -0.187 RESID 68 (E): 1.369 -0.167 ----- -1.683 -3.103 -0.030 RESID 69 (I): -0.397 -0.210 ----- -3.458 -3.344 0.322 RESID 70 (E): 2.872 0.503 ----- -2.475 -3.094 0.454 RESID 71 (G): 1.556 ----- ----- -1.329 ----- 0.286 RESID 72 (T): 1.444 -0.178 ----- -2.334 -4.379 0.109 RESID 73 (Q): 1.931 -0.307 ----- -0.795 -1.363 -0.069 RESID 74 (K): 1.434 -0.294 ----- -0.981 -3.382 -0.366 RESID 75 (L): 2.453 -0.376 ----- -1.976 -3.091 0.324 RESID 76 (L): -1.846 -0.203 ----- -1.961 -3.286 -0.340 RESID 77 (N): 1.430 -0.280 ----- -0.617 -3.764 -0.151 RESID 78 (K): 4.848 -0.309 ----- -1.201 -4.788 -0.045 RESID 79 (D): 1.277 -0.108 ----- -4.157 -5.237 1.185 RESID 80 (L): 9.279 -0.562 ----- -0.774 -2.825 0.777 RESID 81 (A): -1.881 -0.026 ----- -2.815 -3.770 -0.537 RESID 82 (E): 1.752 0.076 ----- -2.590 -2.990 0.261 RESID 83 (L): -0.629 -0.258 ----- -1.572 -3.326 0.266 RESID 84 (I): 0.969 0.013 ----- -3.127 -2.802 -0.001 RESID 85 (N): 1.679 0.046 ----- -2.100 -2.837 0.308 RESID 86 (K): -0.418 -0.132 ----- -3.341 -4.460 1.017 RESID 87 (M): 2.386 0.118 ----- -1.207 -2.965 0.758 RESID 88 (R): 1.009 -0.280 ----- -2.197 -2.969 0.452 RESID 89 (L): 1.902 -0.365 ----- -0.276 -3.293 0.336 RESID 90 (A): 0.665 -0.128 ----- -2.090 -4.578 0.557 RESID 91 (Q): -0.531 -0.032 ----- -1.839 -2.460 0.201 RESID 92 (Q): -2.396 0.006 ----- -1.842 -3.632 -0.107 RESID 93 (N): -4.913 0.227 ----- -2.906 -1.735 -0.834 RESID 94 (A): -1.204 -0.384 ----- 0.565 -4.712 -0.319 RESID 95 (V): -12.718 0.187 ----- -4.275 -2.515 -0.753 RESID 96 (T): -4.389 0.136 ----- -2.210 -2.528 -0.059 RESID 98 (L): 0.268 0.367 ----- -4.569 -1.266 0.290 RESID 99 (S): 2.615 -0.026 ----- -3.038 -2.584 -0.336 RESID 100 (E): 1.556 -0.212 ----- -1.810 -4.006 0.694 RESID 101 (E): -0.095 -0.012 ----- -2.686 -3.624 0.626 RESID 102 (A): 1.648 -0.166 ----- -1.839 -3.174 -0.016 RESID 103 (K): 1.494 -0.457 ----- -1.263 -4.031 0.552 RESID 104 (R): 1.801 -0.262 ----- -1.481 -3.186 0.557 RESID 105 (Q): -0.105 -0.097 ----- -1.926 -3.554 0.552 RESID 106 (M): 4.562 -0.259 ----- -1.655 -2.250 0.491 RESID 107 (L): 2.092 -0.345 ----- -2.682 -4.355 0.518 RESID 108 (T): 4.463 -0.030 ----- -2.401 -2.836 0.686 RESID 109 (A): 0.856 -0.163 ----- -2.318 -3.801 0.545 RESID 110 (S): 0.729 -0.105 ----- -2.530 -2.921 0.897 RESID 111 (H): 2.244 0.021 ----- -2.042 -2.455 0.230 RESID 112 (T): -1.027 -0.088 ----- -3.425 -2.336 0.280 RESID 113 (L): 0.924 0.028 ----- -1.971 -2.480 -0.705 RESID 114 (A): 0.527 -0.293 ----- -1.396 -4.594 -0.032 RESID 115 (V): 2.487 -0.091 ----- -2.994 -2.180 -0.128 RESID 116 (D): 4.195 0.040 ----- -1.379 -5.657 0.538 RESID 117 (A): 3.047 -0.432 ----- -1.436 -4.846 0.638 RESID 118 (K): -0.572 -0.055 ----- -3.395 -3.788 -0.632 RESID 119 (N): 2.473 -0.065 ----- -2.050 -4.482 0.275 RESID 120 (L): 0.482 -0.326 ----- -1.673 -4.381 0.612 RESID 121 (L): 3.615 -0.417 ----- -2.898 -2.825 -0.431 RESID 122 (D): -0.349 -0.114 ----- -0.565 -4.376 0.585 RESID 123 (A): -0.970 0.122 ----- -3.003 -3.345 0.506 RESID 124 (V): 3.817 -0.142 ----- -2.234 -2.976 0.858 RESID 125 (D): 2.651 -0.067 ----- -2.873 -3.546 0.708 RESID 126 (Q): 0.686 -0.276 ----- -1.920 -3.452 0.479 RESID 127 (A): -1.088 -0.031 ----- -2.625 -1.579 0.145 RESID 128 (K): -1.461 -0.233 ----- -2.582 -2.845 0.067 RESID 129 (V): 0.760 -0.018 ----- -2.822 -3.030 0.266 RESID 130 (L): 1.069 -0.034 ----- -2.560 -1.711 0.253 RESID 131 (A): 0.070 0.209 ----- -4.430 -2.545 0.539 RESID 132 (N): -0.138 0.055 ----- -4.021 -3.528 0.369 RESID 133 (L): -0.115 0.366 ----- -4.180 -2.337 0.573 RESID 134 (A): 3.674 0.002 ----- -2.112 -4.106 0.342 DATA CS_STAT_INFO N RMS: 2.758 ppm Count: 127 Average Difference: -0.620 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 136 Average Difference: 0.141 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.489 ppm Count: 132 Average Difference: 2.227 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 3.422 ppm Count: 128 Average Difference: 3.311 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 128 Average Difference: -0.219 +/- 0.454 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 120.149 -2.518 RESID 2 (N): HA 4.616 4.616 4.978 -0.362 RESID 2 (N): CA 50.034 50.034 53.544 -3.510 RESID 2 (N): CB 35.343 35.343 38.249 -2.906 RESID 2 (N): H 8.308 8.308 8.641 -0.333 RESID 3 (L): N 122.294 122.294 121.650 0.644 RESID 3 (L): HA 4.243 4.243 4.766 -0.523 RESID 3 (L): CA 51.936 51.936 54.781 -2.845 RESID 3 (L): CB 39.287 39.287 42.153 -2.866 RESID 3 (L): H 7.915 7.915 8.203 -0.288 RESID 4 (D): N 121.420 121.420 121.833 -0.413 RESID 4 (D): HA 4.475 4.475 4.740 -0.265 RESID 4 (D): CA 51.150 51.150 53.337 -2.188 RESID 4 (D): CB 37.933 37.933 40.742 -2.809 RESID 4 (D): H 8.397 8.397 8.344 0.053 RESID 5 (R): N 122.334 122.334 120.540 1.794 RESID 5 (R): HA 4.228 4.228 4.634 -0.406 RESID 5 (R): CA 51.530 51.530 54.768 -3.238 RESID 5 (R): CB 27.182 27.182 29.621 -2.439 RESID 5 (R): H 8.471 8.471 7.594 0.877 RESID 6 (T): N 116.759 116.759 119.475 -2.716 RESID 6 (T): HA 3.835 3.835 4.599 -0.764 RESID 6 (T): CA 62.418 62.418 61.688 0.730 RESID 6 (T): CB 65.684 65.684 68.067 -2.383 RESID 6 (T): H 8.228 8.228 8.500 -0.272 RESID 7 (D): N 120.457 120.457 121.222 -0.765 RESID 7 (D): HA 4.553 4.553 4.692 -0.139 RESID 7 (D): CA 51.185 51.185 53.467 -2.282 RESID 7 (D): CB 37.478 37.478 41.371 -3.893 RESID 7 (D): H 8.555 8.555 7.714 0.841 RESID 8 (D): N 118.958 118.958 119.246 -0.288 RESID 8 (D): HA 4.628 4.628 4.811 -0.183 RESID 8 (D): CA 49.884 49.884 53.134 -3.250 RESID 8 (D): CB 38.699 38.699 40.549 -1.850 RESID 8 (D): H 7.392 7.392 8.282 -0.890 RESID 9 (L): N 125.523 125.523 118.035 7.488 RESID 9 (L): HA 4.092 4.092 4.020 0.072 RESID 9 (L): CA 54.660 54.660 57.797 -3.137 RESID 9 (L): CB 38.837 38.837 41.811 -2.974 RESID 9 (L): H 8.281 8.281 8.182 0.099 RESID 10 (V): N 119.407 119.407 117.977 1.430 RESID 10 (V): HA 3.628 3.628 3.725 -0.097 RESID 10 (V): CA 63.749 63.749 65.453 -1.704 RESID 10 (V): CB 27.961 27.961 31.087 -3.126 RESID 10 (V): H 7.782 7.782 7.604 0.178 RESID 11 (Y): N 119.726 119.726 118.830 0.896 RESID 11 (Y): HA 3.833 3.833 4.435 -0.602 RESID 11 (Y): CA 58.909 58.909 59.896 -0.987 RESID 11 (Y): CB 35.533 35.533 39.122 -3.589 RESID 11 (Y): H 7.886 7.886 8.484 -0.598 RESID 12 (L): N 118.175 118.175 119.913 -1.738 RESID 12 (L): HA 3.760 3.760 3.644 0.116 RESID 12 (L): CA 55.180 55.180 56.771 -1.591 RESID 12 (L): CB 38.927 38.927 40.699 -1.772 RESID 12 (L): H 8.324 8.324 7.321 1.003 RESID 13 (N): N 117.097 117.097 116.730 0.367 RESID 13 (N): HA 4.527 4.527 4.673 -0.146 RESID 13 (N): CA 52.950 52.950 55.198 -2.248 RESID 13 (N): CB 35.906 35.906 39.407 -3.501 RESID 13 (N): H 8.193 8.193 7.580 0.613 RESID 14 (V): N 123.078 123.078 122.217 0.861 RESID 14 (V): HA 3.480 3.480 3.647 -0.167 RESID 14 (V): CA 65.015 65.015 65.714 -0.699 RESID 14 (V): CB 28.303 28.303 31.799 -3.495 RESID 14 (V): H 8.757 8.757 7.332 1.425 RESID 15 (M): N 116.703 116.703 118.613 -1.910 RESID 15 (M): HA 4.231 4.231 4.083 0.148 RESID 15 (M): CA 53.872 53.872 59.019 -5.147 RESID 15 (M): CB 29.138 29.138 31.936 -2.798 RESID 15 (M): H 8.269 8.269 7.483 0.786 RESID 16 (E): N 120.646 120.646 118.451 2.195 RESID 16 (E): HA 4.117 4.117 3.967 0.150 RESID 16 (E): CA 56.211 56.211 58.923 -2.712 RESID 16 (E): CB 26.381 26.381 29.047 -2.667 RESID 16 (E): H 8.063 8.063 7.813 0.250 RESID 17 (L): N 122.872 122.872 120.333 2.539 RESID 17 (L): HA 4.120 4.120 4.135 -0.015 RESID 17 (L): CA 55.203 55.203 57.500 -2.297 RESID 17 (L): CB 38.680 38.680 42.532 -3.853 RESID 17 (L): H 7.907 7.907 7.123 0.784 RESID 18 (V): N 119.138 119.138 117.518 1.620 RESID 18 (V): HA 3.346 3.346 3.737 -0.391 RESID 18 (V): CA 64.344 64.344 65.877 -1.533 RESID 18 (V): CB 28.696 28.696 31.128 -2.432 RESID 18 (V): H 8.691 8.691 7.753 0.938 RESID 19 (R): N 119.083 119.083 119.675 -0.592 RESID 19 (R): HA 3.946 3.946 4.266 -0.320 RESID 19 (R): CA 56.997 56.997 57.471 -0.474 RESID 19 (R): CB 26.827 26.827 30.092 -3.265 RESID 19 (R): H 8.109 8.109 8.224 -0.115 RESID 20 (A): N 121.844 121.844 120.449 1.395 RESID 20 (A): HA 4.161 4.161 4.405 -0.244 RESID 20 (A): CA 52.099 52.099 53.865 -1.766 RESID 20 (A): CB 15.068 15.068 19.280 -4.212 RESID 20 (A): H 8.101 8.101 7.291 0.810 RESID 21 (V): N 117.623 117.623 117.842 -0.219 RESID 21 (V): HA 3.632 3.632 3.978 -0.346 RESID 21 (V): CA 63.618 63.618 63.755 -0.137 RESID 21 (V): CB 28.548 28.548 32.714 -4.166 RESID 21 (V): H 8.313 8.313 8.083 0.230 RESID 22 (L): N 122.709 122.709 118.484 4.225 RESID 22 (L): HA 4.074 4.074 4.331 -0.257 RESID 22 (L): CA 55.019 55.019 56.748 -1.729 RESID 22 (L): CB 38.302 38.302 42.367 -4.065 RESID 22 (L): H 8.346 8.346 7.566 0.780 RESID 23 (E): N 119.283 119.283 119.165 0.118 RESID 23 (E): HA 4.124 4.124 4.123 0.001 RESID 23 (E): CA 55.981 55.981 58.803 -2.822 RESID 23 (E): CB 26.182 26.182 29.169 -2.987 RESID 23 (E): H 8.069 8.069 8.415 -0.346 RESID 24 (L): N 120.064 120.064 114.306 5.758 RESID 24 (L): HA 3.980 3.980 4.632 -0.652 RESID 24 (L): CA 55.463 55.463 55.750 -0.287 RESID 24 (L): CB 38.323 38.323 41.355 -3.033 RESID 24 (L): H 7.609 7.609 7.700 -0.091 RESID 25 (K): N 116.908 116.908 119.212 -2.304 RESID 25 (K): HA 3.818 3.818 4.362 -0.544 RESID 25 (K): CA 56.786 56.786 58.144 -1.358 RESID 25 (K): CB 28.943 28.943 32.780 -3.837 RESID 25 (K): H 7.857 7.857 7.551 0.306 RESID 26 (N): N 116.447 116.447 116.635 -0.188 RESID 26 (N): HA 4.536 4.536 4.817 -0.281 RESID 26 (N): CA 52.176 52.176 54.331 -2.155 RESID 26 (N): CB 35.530 35.530 39.829 -4.299 RESID 26 (N): H 7.961 7.961 7.719 0.242 RESID 27 (E): N 118.235 118.235 120.553 -2.318 RESID 27 (E): HA 4.380 4.380 4.376 0.004 RESID 27 (E): CA 54.473 54.473 56.985 -2.512 RESID 27 (E): CB 26.635 26.635 29.344 -2.709 RESID 27 (E): H 8.197 8.197 7.675 0.522 RESID 28 (L): N 119.309 119.309 120.001 -0.692 RESID 28 (L): HA 3.983 3.983 3.893 0.090 RESID 28 (L): CA 55.210 55.210 56.945 -1.735 RESID 28 (L): CB 38.680 38.680 41.505 -2.825 RESID 28 (L): H 8.056 8.056 7.992 0.064 RESID 29 (S): N 111.270 111.270 111.961 -0.691 RESID 29 (S): HA 4.258 4.258 4.488 -0.230 RESID 29 (S): CA 57.830 57.830 57.963 -0.133 RESID 29 (S): CB 60.019 60.019 62.346 -2.327 RESID 29 (S): H 8.075 8.075 8.156 -0.081 RESID 30 (Q): N 117.929 117.929 120.250 -2.321 RESID 30 (Q): HA 4.539 4.539 4.455 0.084 RESID 30 (Q): CA 52.480 52.480 55.877 -3.397 RESID 30 (Q): CB 27.102 27.102 29.997 -2.895 RESID 30 (Q): H 7.795 7.795 7.922 -0.127 RESID 31 (L): N 122.454 122.454 115.005 7.449 RESID 31 (L): HA 4.664 4.664 4.681 -0.017 RESID 31 (L): CA 50.165 50.165 53.031 -2.866 RESID 31 (L): CB 38.701 38.701 42.152 -3.451 RESID 31 (L): H 7.644 7.644 7.461 0.183 RESID 32 (P): HA 4.862 4.862 4.738 0.124 RESID 32 (P): CA 58.335 58.335 61.519 -3.184 RESID 32 (P): CB 27.508 27.508 31.369 -3.861 RESID 33 (P): HA 4.500 4.500 4.256 0.244 RESID 33 (P): CA 59.699 59.699 64.803 -5.104 RESID 33 (P): CB 28.911 28.911 31.971 -3.059 RESID 34 (E): N 116.183 116.183 118.414 -2.231 RESID 34 (E): HA 4.029 4.029 4.177 -0.148 RESID 34 (E): CA 55.817 55.817 58.306 -2.489 RESID 34 (E): CB 25.254 25.254 29.282 -4.029 RESID 34 (E): H 9.120 9.120 8.486 0.634 RESID 35 (G): N 107.066 107.066 105.621 1.445 RESID 35 (G): CA 42.921 42.921 45.387 -2.466 RESID 35 (G): H 8.314 8.314 7.854 0.460 RESID 36 (Y): N 119.346 119.346 120.126 -0.780 RESID 36 (Y): HA 4.303 4.303 4.572 -0.269 RESID 36 (Y): CA 55.672 55.672 58.518 -2.846 RESID 36 (Y): CB 34.367 34.367 40.403 -6.036 RESID 36 (Y): H 7.781 7.781 7.538 0.243 RESID 37 (V): N 116.348 116.348 119.820 -3.472 RESID 37 (V): HA 3.827 3.827 3.782 0.045 RESID 37 (V): CA 62.520 62.520 66.387 -3.867 RESID 37 (V): CB 28.643 28.643 32.012 -3.369 RESID 37 (V): H 7.378 7.378 7.512 -0.134 RESID 38 (V): N 119.494 119.494 116.026 3.468 RESID 38 (V): HA 3.666 3.666 3.988 -0.322 RESID 38 (V): CA 62.989 62.989 64.376 -1.387 RESID 38 (V): CB 28.817 28.817 31.578 -2.760 RESID 38 (V): H 7.200 7.200 7.668 -0.468 RESID 39 (V): N 117.094 117.094 121.507 -4.413 RESID 39 (V): HA 3.965 3.965 4.030 -0.065 RESID 39 (V): CA 62.333 62.333 65.468 -3.135 RESID 39 (V): CB 28.518 28.518 31.500 -2.982 RESID 39 (V): H 7.163 7.163 7.689 -0.526 RESID 40 (V): N 119.702 119.702 119.285 0.417 RESID 40 (V): HA 3.534 3.534 3.610 -0.076 RESID 40 (V): CA 63.920 63.920 66.530 -2.610 RESID 40 (V): CB 28.382 28.382 30.660 -2.278 RESID 40 (V): H 7.949 7.949 8.077 -0.128 RESID 41 (K): N 122.322 122.322 119.733 2.589 RESID 41 (K): HA 4.047 4.047 4.038 0.009 RESID 41 (K): CA 56.827 56.827 59.969 -3.142 RESID 41 (K): CB 29.100 29.100 32.173 -3.073 RESID 41 (K): H 8.244 8.244 7.611 0.633 RESID 42 (N): N 118.585 118.585 116.224 2.361 RESID 42 (N): HA 4.574 4.574 4.519 0.055 RESID 42 (N): CA 53.248 53.248 55.735 -2.487 RESID 42 (N): CB 34.435 34.435 38.036 -3.601 RESID 42 (N): H 7.982 7.982 7.808 0.174 RESID 43 (V): N 122.328 122.328 118.827 3.501 RESID 43 (V): HA 3.524 3.524 3.929 -0.405 RESID 43 (V): CA 64.049 64.049 65.521 -1.472 RESID 43 (V): CB 28.236 28.236 31.878 -3.642 RESID 43 (V): H 8.213 8.213 7.974 0.239 RESID 44 (G): N 106.414 106.414 106.243 0.171 RESID 44 (G): CA 44.807 44.807 45.717 -0.910 RESID 44 (G): H 8.349 8.349 7.607 0.742 RESID 45 (L): N 123.430 123.430 120.696 2.734 RESID 45 (L): HA 4.131 4.131 4.276 -0.145 RESID 45 (L): CA 54.728 54.728 56.681 -1.953 RESID 45 (L): CB 38.718 38.718 42.041 -3.323 RESID 45 (L): H 8.203 8.203 8.075 0.128 RESID 46 (T): N 117.096 117.096 114.540 2.556 RESID 46 (T): HA 3.862 3.862 4.080 -0.218 RESID 46 (T): CA 63.646 63.646 66.079 -2.433 RESID 46 (T): CB 65.380 65.380 68.715 -3.335 RESID 46 (T): H 8.098 8.098 7.794 0.304 RESID 47 (L): N 123.627 123.627 119.577 4.050 RESID 47 (L): HA 4.059 4.059 4.045 0.014 RESID 47 (L): CA 55.041 55.041 58.389 -3.348 RESID 47 (L): CB 38.072 38.072 40.816 -2.744 RESID 47 (L): H 8.665 8.665 7.813 0.852 RESID 48 (R): N 119.322 119.322 115.324 3.998 RESID 48 (R): HA 3.937 3.937 4.004 -0.067 RESID 48 (R): CA 56.798 56.798 58.528 -1.730 RESID 48 (R): CB 26.781 26.781 29.832 -3.051 RESID 48 (R): H 8.123 8.123 7.773 0.350 RESID 49 (K): N 120.295 120.295 118.265 2.030 RESID 49 (K): HA 4.049 4.049 4.231 -0.182 RESID 49 (K): CA 56.712 56.712 58.105 -1.393 RESID 49 (K): CB 29.249 29.249 33.240 -3.991 RESID 49 (K): H 7.685 7.685 7.629 0.056 RESID 50 (L): N 121.345 121.345 117.318 4.027 RESID 50 (L): HA 4.074 4.074 4.565 -0.491 RESID 50 (L): CA 55.024 55.024 56.719 -1.695 RESID 50 (L): CB 38.309 38.309 42.425 -4.117 RESID 50 (L): H 8.157 8.157 7.630 0.527 RESID 51 (I): N 120.276 120.276 121.236 -0.960 RESID 51 (I): HA 3.418 3.418 3.707 -0.289 RESID 51 (I): CA 61.865 61.865 65.557 -3.692 RESID 51 (I): CB 33.184 33.184 37.191 -4.007 RESID 51 (I): H 8.981 8.981 8.823 0.158 RESID 52 (G): N 106.021 106.021 105.227 0.794 RESID 52 (G): CA 44.625 44.625 45.976 -1.351 RESID 52 (G): H 8.136 8.136 8.513 -0.377 RESID 53 (S): N 116.896 116.896 115.653 1.243 RESID 53 (S): HA 4.348 4.348 4.896 -0.548 RESID 53 (S): CA 58.386 58.386 59.596 -1.210 RESID 53 (S): CB 59.840 59.840 65.171 -5.331 RESID 53 (S): H 8.113 8.113 8.026 0.087 RESID 54 (V): N 123.810 123.810 121.766 2.044 RESID 54 (V): HA 3.622 3.622 3.835 -0.213 RESID 54 (V): CA 63.551 63.551 65.963 -2.412 RESID 54 (V): CB 28.573 28.573 32.194 -3.621 RESID 54 (V): H 7.789 7.789 7.411 0.378 RESID 55 (D): N 122.514 122.514 119.515 2.999 RESID 55 (D): HA 4.433 4.433 4.354 0.079 RESID 55 (D): CA 55.059 55.059 57.757 -2.697 RESID 55 (D): CB 36.787 36.787 41.161 -4.374 RESID 55 (D): H 8.626 8.626 7.871 0.755 RESID 56 (D): N 116.790 116.790 118.935 -2.145 RESID 56 (D): HA 4.374 4.374 4.459 -0.085 RESID 56 (D): CA 53.527 53.527 56.420 -2.893 RESID 56 (D): CB 37.783 37.783 40.649 -2.866 RESID 56 (D): H 7.736 7.736 8.713 -0.977 RESID 57 (L): N 118.956 118.956 119.487 -0.531 RESID 57 (L): HA 4.363 4.363 4.500 -0.137 RESID 57 (L): CA 52.545 52.545 54.031 -1.486 RESID 57 (L): CB 40.602 40.602 41.622 -1.020 RESID 57 (L): H 7.358 7.358 7.546 -0.188 RESID 58 (L): N 119.411 119.411 123.440 -4.029 RESID 58 (L): HA 3.890 3.890 4.123 -0.233 RESID 58 (L): CA 57.257 57.257 60.732 -3.475 RESID 58 (L): CB 37.501 37.501 39.651 -2.150 RESID 58 (L): H 7.842 7.842 7.372 0.470 RESID 59 (P): HA 4.330 4.330 4.365 -0.035 RESID 59 (P): CA 62.566 62.566 63.949 -1.383 RESID 59 (P): CB 28.343 28.343 31.217 -2.874 RESID 60 (S): N 110.513 110.513 113.293 -2.780 RESID 60 (S): HA 4.350 4.350 4.441 -0.091 RESID 60 (S): CA 58.446 58.446 58.871 -0.425 RESID 60 (S): CB 61.153 61.153 63.782 -2.629 RESID 60 (S): H 8.117 8.117 7.841 0.276 RESID 61 (L): N 122.023 122.023 115.623 6.400 RESID 61 (L): HA 4.683 4.683 5.005 -0.322 RESID 61 (L): CA 49.389 49.389 51.237 -1.848 RESID 61 (L): CB 37.633 37.633 42.251 -4.618 RESID 61 (L): H 7.802 7.802 7.258 0.544 RESID 62 (P): HA 4.008 4.008 4.679 -0.671 RESID 62 (P): CA 61.194 61.194 62.456 -1.262 RESID 62 (P): CB 28.385 28.385 32.928 -4.543 RESID 63 (S): HA 4.416 4.416 4.089 0.327 RESID 63 (S): CA 56.891 56.891 61.354 -4.463 RESID 63 (S): CB 59.896 59.896 62.920 -3.024 RESID 63 (S): H 7.985 7.985 8.661 -0.676 RESID 64 (S): N 115.279 115.279 116.450 -1.171 RESID 64 (S): HA 4.255 4.255 4.294 -0.039 RESID 64 (S): CA 57.906 57.906 60.920 -3.014 RESID 64 (S): CB 59.627 59.627 63.137 -3.510 RESID 64 (S): H 8.550 8.550 8.303 0.247 RESID 65 (S): N 117.829 117.829 114.320 3.509 RESID 65 (S): HA 4.541 4.541 4.958 -0.417 RESID 65 (S): CA 57.789 57.789 59.661 -1.872 RESID 65 (S): CB 61.171 61.171 64.976 -3.805 RESID 65 (S): H 7.510 7.510 7.784 -0.274 RESID 66 (R): N 120.276 120.276 123.991 -3.715 RESID 66 (R): HA 3.742 3.742 3.913 -0.171 RESID 66 (R): CA 57.510 57.510 60.748 -3.238 RESID 66 (R): CB 26.890 26.890 30.250 -3.360 RESID 66 (R): H 7.804 7.804 8.552 -0.748 RESID 67 (T): N 113.506 113.506 112.538 0.968 RESID 67 (T): HA 3.974 3.974 4.052 -0.078 RESID 67 (T): CA 63.482 63.482 66.240 -2.758 RESID 67 (T): CB 65.385 65.385 68.484 -3.099 RESID 67 (T): H 7.995 7.995 7.722 0.273 RESID 68 (E): N 122.251 122.251 120.633 1.618 RESID 68 (E): HA 4.121 4.121 4.170 -0.049 RESID 68 (E): CA 56.197 56.197 58.602 -2.405 RESID 68 (E): CB 26.520 26.520 29.783 -3.263 RESID 68 (E): H 7.907 7.907 7.603 0.304 RESID 69 (I): N 121.022 121.022 121.934 -0.912 RESID 69 (I): HA 3.493 3.493 3.686 -0.193 RESID 69 (I): CA 62.668 62.668 66.236 -3.568 RESID 69 (I): CB 34.837 34.837 38.132 -3.295 RESID 69 (I): H 7.907 7.907 8.530 -0.623 RESID 70 (E): N 120.946 120.946 120.058 0.888 RESID 70 (E): HA 4.498 4.498 4.013 0.485 RESID 70 (E): CA 56.082 56.082 59.454 -3.372 RESID 70 (E): CB 26.601 26.601 29.473 -2.872 RESID 70 (E): H 8.932 8.932 8.302 0.630 RESID 71 (G): N 106.288 106.288 105.763 0.525 RESID 71 (G): CA 44.197 44.197 45.975 -1.778 RESID 71 (G): H 8.049 8.049 7.705 0.344 RESID 72 (T): N 119.521 119.521 119.663 -0.142 RESID 72 (T): HA 4.106 4.106 4.006 0.100 RESID 72 (T): CA 63.268 63.268 67.206 -3.938 RESID 72 (T): CB 65.029 65.029 69.086 -4.057 RESID 72 (T): H 7.943 7.943 8.130 -0.187 RESID 73 (Q): N 122.305 122.305 118.168 4.137 RESID 73 (Q): HA 3.773 3.773 4.025 -0.252 RESID 73 (Q): CA 57.686 57.686 57.750 -0.064 RESID 73 (Q): CB 27.041 27.041 27.692 -0.651 RESID 73 (Q): H 8.472 8.472 8.396 0.076 RESID 74 (K): N 117.470 117.470 119.879 -2.409 RESID 74 (K): HA 4.045 4.045 4.140 -0.095 RESID 74 (K): CA 56.876 56.876 58.744 -1.868 RESID 74 (K): CB 28.951 28.951 32.293 -3.342 RESID 74 (K): H 7.769 7.769 7.700 0.069 RESID 75 (L): N 121.770 121.770 118.730 3.040 RESID 75 (L): HA 4.066 4.066 4.362 -0.296 RESID 75 (L): CA 54.945 54.945 57.190 -2.245 RESID 75 (L): CB 38.549 38.549 41.329 -2.780 RESID 75 (L): H 7.670 7.670 7.610 0.060 RESID 76 (L): N 118.590 118.590 120.087 -1.497 RESID 76 (L): HA 4.111 4.111 4.075 0.036 RESID 76 (L): CA 55.200 55.200 57.282 -2.082 RESID 76 (L): CB 38.446 38.446 41.733 -3.287 RESID 76 (L): H 7.985 7.985 7.732 0.253 RESID 77 (N): N 116.292 116.292 114.631 1.661 RESID 77 (N): HA 4.448 4.448 4.718 -0.270 RESID 77 (N): CA 53.609 53.609 54.225 -0.616 RESID 77 (N): CB 35.496 35.496 39.289 -3.793 RESID 77 (N): H 7.620 7.620 7.695 -0.075 RESID 78 (K): N 124.328 124.328 119.322 5.006 RESID 78 (K): HA 4.092 4.092 4.463 -0.371 RESID 78 (K): CA 56.706 56.706 57.521 -0.815 RESID 78 (K): CB 28.745 28.745 33.610 -4.865 RESID 78 (K): H 7.939 7.939 7.941 -0.002 RESID 79 (D): N 120.664 120.664 119.941 0.723 RESID 79 (D): HA 4.333 4.333 4.427 -0.094 RESID 79 (D): CA 52.584 52.584 56.891 -4.307 RESID 79 (D): CB 35.446 35.446 40.654 -5.208 RESID 79 (D): H 9.135 9.135 8.077 1.058 RESID 80 (L): N 122.863 122.863 112.801 10.062 RESID 80 (L): HA 4.065 4.065 4.604 -0.539 RESID 80 (L): CA 55.030 55.030 55.735 -0.705 RESID 80 (L): CB 37.735 37.735 40.654 -2.919 RESID 80 (L): H 8.397 8.397 7.522 0.875 RESID 81 (A): N 121.604 121.604 123.207 -1.603 RESID 81 (A): HA 4.027 4.027 4.015 0.012 RESID 81 (A): CA 52.448 52.448 55.214 -2.766 RESID 81 (A): CB 14.402 14.402 18.148 -3.747 RESID 81 (A): H 7.730 7.730 8.305 -0.575 RESID 82 (E): N 118.196 118.196 116.732 1.464 RESID 82 (E): HA 4.289 4.289 4.164 0.125 RESID 82 (E): CA 55.821 55.821 58.354 -2.533 RESID 82 (E): CB 26.299 26.299 29.475 -3.176 RESID 82 (E): H 8.223 8.223 7.913 0.310 RESID 83 (L): N 121.033 121.033 122.087 -1.054 RESID 83 (L): HA 3.955 3.955 4.149 -0.194 RESID 83 (L): CA 55.624 55.624 57.462 -1.838 RESID 83 (L): CB 38.483 38.483 41.759 -3.276 RESID 83 (L): H 7.905 7.905 7.684 0.221 RESID 84 (I): N 119.483 119.483 118.032 1.451 RESID 84 (I): HA 3.560 3.560 3.507 0.053 RESID 84 (I): CA 62.834 62.834 65.864 -3.030 RESID 84 (I): CB 34.702 34.702 37.334 -2.632 RESID 84 (I): H 8.534 8.534 8.424 0.110 RESID 85 (N): N 118.591 118.591 117.668 0.923 RESID 85 (N): HA 4.454 4.454 4.432 0.022 RESID 85 (N): CA 53.765 53.765 56.000 -2.235 RESID 85 (N): CB 35.462 35.462 38.361 -2.899 RESID 85 (N): H 8.154 8.154 7.851 0.303 RESID 86 (K): N 117.823 117.823 119.286 -1.463 RESID 86 (K): HA 4.097 4.097 4.165 -0.068 RESID 86 (K): CA 54.888 54.888 58.450 -3.562 RESID 86 (K): CB 28.268 28.268 32.466 -4.198 RESID 86 (K): H 8.533 8.533 7.737 0.796 RESID 87 (M): N 122.900 122.900 120.073 2.827 RESID 87 (M): HA 4.386 4.386 4.355 0.031 RESID 87 (M): CA 56.165 56.165 57.113 -0.948 RESID 87 (M): CB 29.519 29.519 32.391 -2.872 RESID 87 (M): H 8.739 8.739 7.425 1.314 RESID 88 (R): N 119.722 119.722 118.425 1.297 RESID 88 (R): HA 4.119 4.119 4.015 0.104 RESID 88 (R): CA 56.287 56.287 58.825 -2.538 RESID 88 (R): CB 26.511 26.511 29.695 -3.184 RESID 88 (R): H 8.291 8.291 7.887 0.404 RESID 89 (L): N 119.699 119.699 119.197 0.502 RESID 89 (L): HA 4.072 4.072 4.432 -0.360 RESID 89 (L): CA 54.821 54.821 56.066 -1.244 RESID 89 (L): CB 38.657 38.657 41.850 -3.193 RESID 89 (L): H 7.754 7.754 7.468 0.286 RESID 90 (A): N 122.323 122.323 123.673 -1.350 RESID 90 (A): HA 4.035 4.035 3.994 0.041 RESID 90 (A): CA 52.219 52.219 54.937 -2.718 RESID 90 (A): CB 14.806 14.806 18.779 -3.973 RESID 90 (A): H 8.146 8.146 7.795 0.351 RESID 91 (Q): N 116.848 116.848 114.123 2.725 RESID 91 (Q): HA 3.996 3.996 4.457 -0.461 RESID 91 (Q): CA 55.339 55.339 53.936 1.403 RESID 91 (Q): CB 26.112 26.112 28.590 -2.478 RESID 91 (Q): H 8.235 8.235 7.566 0.669 RESID 92 (Q): N 118.019 118.019 121.595 -3.576 RESID 92 (Q): HA 4.135 4.135 4.087 0.048 RESID 92 (Q): CA 54.773 54.773 56.379 -1.606 RESID 92 (Q): CB 26.012 26.012 28.976 -2.964 RESID 92 (Q): H 8.045 8.045 7.622 0.423 RESID 93 (N): N 115.968 115.968 118.196 -2.228 RESID 93 (N): HA 4.807 4.807 4.533 0.274 RESID 93 (N): CA 50.779 50.779 54.507 -3.728 RESID 93 (N): CB 35.656 35.656 38.670 -3.014 RESID 93 (N): H 7.823 7.823 8.646 -0.823 RESID 94 (A): N 123.239 123.239 123.014 0.225 RESID 94 (A): HA 4.288 4.288 4.206 0.082 RESID 94 (A): CA 51.725 51.725 52.736 -1.011 RESID 94 (A): CB 16.092 16.092 18.648 -2.556 RESID 94 (A): H 7.645 7.645 7.824 -0.179 RESID 95 (V): N 111.959 111.959 119.097 -7.138 RESID 95 (V): HA 4.453 4.453 4.206 0.247 RESID 95 (V): CA 58.251 58.251 61.408 -3.158 RESID 95 (V): CB 28.512 28.512 29.826 -1.315 RESID 95 (V): H 7.891 7.891 8.365 -0.474 RESID 96 (T): N 113.698 113.698 117.237 -3.539 RESID 96 (T): HA 4.631 4.631 4.529 0.102 RESID 96 (T): CA 58.630 58.630 60.477 -1.847 RESID 96 (T): CB 68.174 68.174 69.641 -1.466 RESID 96 (T): H 7.773 7.773 7.879 -0.106 RESID 98 (L): N 122.520 122.520 122.349 0.171 RESID 98 (L): HA 4.509 4.509 4.608 -0.099 RESID 98 (L): CA 51.924 51.924 55.192 -3.268 RESID 98 (L): CB 39.400 39.400 42.557 -3.157 RESID 98 (L): H 7.929 7.929 7.614 0.315 RESID 99 (S): N 116.908 116.908 116.075 0.833 RESID 99 (S): HA 4.063 4.063 4.062 0.001 RESID 99 (S): CA 57.959 57.959 61.280 -3.321 RESID 99 (S): CB 60.553 60.553 63.038 -2.485 RESID 99 (S): H 7.890 7.890 8.040 -0.150 RESID 100 (E): N 120.438 120.438 120.617 -0.179 RESID 100 (E): HA 4.048 4.048 3.961 0.087 RESID 100 (E): CA 56.661 56.661 58.734 -2.074 RESID 100 (E): CB 26.074 26.074 28.786 -2.712 RESID 100 (E): H 8.483 8.483 8.588 -0.105 RESID 101 (E): N 121.245 121.245 120.532 0.713 RESID 101 (E): HA 4.118 4.118 4.066 0.052 RESID 101 (E): CA 56.036 56.036 58.513 -2.477 RESID 101 (E): CB 26.068 26.068 29.458 -3.390 RESID 101 (E): H 8.265 8.265 8.031 0.234 RESID 102 (A): N 121.752 121.752 121.308 0.444 RESID 102 (A): HA 4.090 4.090 4.083 0.007 RESID 102 (A): CA 52.069 52.069 54.569 -2.500 RESID 102 (A): CB 15.195 15.195 18.301 -3.106 RESID 102 (A): H 8.299 8.299 7.796 0.503 RESID 103 (K): N 119.164 119.164 118.808 0.356 RESID 103 (K): HA 3.776 3.776 3.937 -0.161 RESID 103 (K): CA 57.444 57.444 59.762 -2.318 RESID 103 (K): CB 29.058 29.058 32.074 -3.016 RESID 103 (K): H 8.162 8.162 7.670 0.492 RESID 104 (R): N 119.658 119.658 117.151 2.507 RESID 104 (R): HA 3.938 3.938 4.094 -0.156 RESID 104 (R): CA 56.860 56.860 58.717 -1.857 RESID 104 (R): CB 26.574 26.574 29.395 -2.821 RESID 104 (R): H 8.124 8.124 7.936 0.188 RESID 105 (Q): N 118.041 118.041 118.603 -0.562 RESID 105 (Q): HA 4.119 4.119 4.160 -0.041 RESID 105 (Q): CA 56.087 56.087 57.605 -1.518 RESID 105 (Q): CB 25.114 25.114 28.095 -2.981 RESID 105 (Q): H 8.239 8.239 7.700 0.539 RESID 106 (M): N 120.652 120.652 120.451 0.201 RESID 106 (M): HA 3.874 3.874 4.203 -0.329 RESID 106 (M): CA 56.806 56.806 59.093 -2.287 RESID 106 (M): CB 29.684 29.684 32.652 -2.968 RESID 106 (M): H 8.018 8.018 7.987 0.031 RESID 107 (L): N 121.392 121.392 119.580 1.812 RESID 107 (L): HA 3.975 3.975 4.197 -0.222 RESID 107 (L): CA 55.240 55.240 57.651 -2.411 RESID 107 (L): CB 37.729 37.729 41.878 -4.149 RESID 107 (L): H 8.347 8.347 7.734 0.613 RESID 108 (T): N 118.592 118.592 114.858 3.734 RESID 108 (T): HA 4.001 4.001 4.066 -0.065 RESID 108 (T): CA 63.629 63.629 66.046 -2.417 RESID 108 (T): CB 65.560 65.560 68.860 -3.300 RESID 108 (T): H 8.554 8.554 7.600 0.954 RESID 109 (A): N 123.471 123.471 122.662 0.809 RESID 109 (A): HA 4.248 4.248 4.445 -0.197 RESID 109 (A): CA 51.865 51.865 53.775 -1.910 RESID 109 (A): CB 15.003 15.003 19.184 -4.181 RESID 109 (A): H 7.931 7.931 7.871 0.060 RESID 110 (S): N 116.087 116.087 116.015 0.072 RESID 110 (S): HA 4.048 4.048 4.143 -0.095 RESID 110 (S): CA 59.406 59.406 61.786 -2.380 RESID 110 (S): CB 59.468 59.468 62.720 -3.252 RESID 110 (S): H 8.362 8.362 7.711 0.651 RESID 111 (H): N 123.445 123.445 121.244 2.201 RESID 111 (H): HA 4.256 4.256 4.358 -0.102 RESID 111 (H): CA 57.122 57.122 58.900 -1.778 RESID 111 (H): CB 26.863 26.863 29.347 -2.484 RESID 111 (H): H 8.022 8.022 7.895 0.127 RESID 112 (T): N 115.601 115.601 114.726 0.875 RESID 112 (T): HA 3.674 3.674 3.910 -0.236 RESID 112 (T): CA 63.525 63.525 65.834 -2.309 RESID 112 (T): CB 66.081 66.081 68.157 -2.076 RESID 112 (T): H 8.185 8.185 7.495 0.690 RESID 113 (L): N 119.695 119.695 119.587 0.108 RESID 113 (L): HA 4.258 4.258 4.278 -0.020 RESID 113 (L): CA 55.454 55.454 57.100 -1.647 RESID 113 (L): CB 39.351 39.351 41.815 -2.464 RESID 113 (L): H 7.129 7.129 8.083 -0.954 RESID 114 (A): N 119.562 119.562 121.203 -1.641 RESID 114 (A): HA 3.835 3.835 4.231 -0.396 RESID 114 (A): CA 52.446 52.446 54.062 -1.616 RESID 114 (A): CB 15.110 15.110 19.341 -4.231 RESID 114 (A): H 7.474 7.474 7.473 0.001 RESID 115 (V): N 120.076 120.076 118.079 1.997 RESID 115 (V): HA 3.420 3.420 3.486 -0.066 RESID 115 (V): CA 63.466 63.466 65.564 -2.098 RESID 115 (V): CB 28.592 28.592 31.459 -2.867 RESID 115 (V): H 8.088 8.088 8.311 -0.223 RESID 116 (D): N 120.644 120.644 119.062 1.582 RESID 116 (D): HA 4.535 4.535 4.440 0.095 RESID 116 (D): CA 54.112 54.112 56.360 -2.248 RESID 116 (D): CB 35.328 35.328 40.656 -5.327 RESID 116 (D): H 8.538 8.538 7.953 0.585 RESID 117 (A): N 124.024 124.024 121.879 2.145 RESID 117 (A): HA 3.957 3.957 3.989 -0.032 RESID 117 (A): CA 52.394 52.394 54.977 -2.583 RESID 117 (A): CB 15.116 15.116 18.319 -3.203 RESID 117 (A): H 8.441 8.441 7.383 1.058 RESID 118 (K): N 118.777 118.777 118.664 0.113 RESID 118 (K): HA 3.932 3.932 4.110 -0.178 RESID 118 (K): CA 56.394 56.394 58.922 -2.529 RESID 118 (K): CB 28.451 28.451 32.376 -3.925 RESID 118 (K): H 7.633 7.633 7.767 -0.134 RESID 119 (N): N 119.142 119.142 118.213 0.929 RESID 119 (N): HA 4.533 4.533 4.492 0.041 RESID 119 (N): CA 52.995 52.995 55.428 -2.433 RESID 119 (N): CB 34.084 34.084 38.271 -4.187 RESID 119 (N): H 8.224 8.224 7.715 0.509 RESID 120 (L): N 123.090 123.090 121.709 1.381 RESID 120 (L): HA 4.117 4.117 4.420 -0.303 RESID 120 (L): CA 55.325 55.325 56.679 -1.354 RESID 120 (L): CB 37.463 37.463 41.588 -4.125 RESID 120 (L): H 8.112 8.112 8.101 0.011 RESID 121 (L): N 120.452 120.452 120.609 -0.157 RESID 121 (L): HA 3.835 3.835 4.012 -0.177 RESID 121 (L): CA 55.202 55.202 57.953 -2.751 RESID 121 (L): CB 38.602 38.602 41.614 -3.012 RESID 121 (L): H 7.838 7.838 8.073 -0.235 RESID 122 (D): N 117.456 117.456 118.127 -0.671 RESID 122 (D): HA 4.371 4.371 4.551 -0.180 RESID 122 (D): CA 54.605 54.605 56.120 -1.515 RESID 122 (D): CB 37.188 37.188 40.971 -3.783 RESID 122 (D): H 8.255 8.255 7.826 0.429 RESID 123 (A): N 122.347 122.347 122.887 -0.540 RESID 123 (A): HA 4.172 4.172 4.156 0.016 RESID 123 (A): CA 52.081 52.081 54.955 -2.874 RESID 123 (A): CB 15.170 15.170 18.789 -3.619 RESID 123 (A): H 7.954 7.954 7.512 0.442 RESID 124 (V): N 121.576 121.576 115.597 5.979 RESID 124 (V): HA 3.512 3.512 3.666 -0.154 RESID 124 (V): CA 64.113 64.113 65.414 -1.301 RESID 124 (V): CB 28.266 28.266 30.994 -2.728 RESID 124 (V): H 8.626 8.626 8.320 0.306 RESID 125 (D): N 121.207 121.207 119.534 1.673 RESID 125 (D): HA 4.315 4.315 4.283 0.032 RESID 125 (D): CA 54.782 54.782 57.556 -2.774 RESID 125 (D): CB 36.847 36.847 40.805 -3.958 RESID 125 (D): H 9.157 9.157 7.836 1.321 RESID 126 (Q): N 117.824 117.824 117.619 0.205 RESID 126 (Q): HA 4.059 4.059 4.161 -0.102 RESID 126 (Q): CA 55.444 55.444 57.857 -2.413 RESID 126 (Q): CB 25.930 25.930 28.583 -2.653 RESID 126 (Q): H 8.124 8.124 7.604 0.520 RESID 127 (A): N 122.709 122.709 123.448 -0.739 RESID 127 (A): HA 4.160 4.160 4.071 0.089 RESID 127 (A): CA 52.033 52.033 55.152 -3.119 RESID 127 (A): CB 17.106 17.106 18.381 -1.275 RESID 127 (A): H 7.950 7.950 7.550 0.400 RESID 128 (K): N 117.083 117.083 117.613 -0.530 RESID 128 (K): HA 3.823 3.823 4.054 -0.231 RESID 128 (K): CA 56.968 56.968 59.542 -2.575 RESID 128 (K): CB 29.792 29.792 32.445 -2.653 RESID 128 (K): H 8.412 8.412 8.391 0.021 RESID 129 (V): N 119.512 119.512 119.178 0.334 RESID 129 (V): HA 3.763 3.763 3.805 -0.042 RESID 129 (V): CA 63.073 63.073 65.888 -2.814 RESID 129 (V): CB 28.644 28.644 31.935 -3.291 RESID 129 (V): H 7.685 7.685 7.332 0.353 RESID 130 (L): N 120.658 120.658 119.836 0.822 RESID 130 (L): HA 4.101 4.101 4.091 0.010 RESID 130 (L): CA 54.457 54.457 57.005 -2.548 RESID 130 (L): CB 38.802 38.802 41.263 -2.461 RESID 130 (L): H 7.795 7.795 7.469 0.326 RESID 131 (A): N 120.271 120.271 122.625 -2.354 RESID 131 (A): HA 4.237 4.237 4.057 0.180 RESID 131 (A): CA 50.207 50.207 55.138 -4.931 RESID 131 (A): CB 16.125 16.125 18.414 -2.289 RESID 131 (A): H 8.018 8.018 8.433 -0.415 RESID 132 (N): N 115.024 115.024 116.787 -1.763 RESID 132 (N): HA 4.612 4.612 4.510 0.102 RESID 132 (N): CA 51.078 51.078 55.238 -4.160 RESID 132 (N): CB 35.462 35.462 38.406 -2.943 RESID 132 (N): H 7.831 7.831 7.767 0.064 RESID 133 (L): N 119.337 119.337 119.155 0.182 RESID 133 (L): HA 4.341 4.341 4.121 0.220 RESID 133 (L): CA 52.302 52.302 56.398 -4.096 RESID 133 (L): CB 39.555 39.555 42.178 -2.623 RESID 133 (L): H 7.927 7.927 7.553 0.374 RESID 134 (A): N 123.399 123.399 117.325 6.074 RESID 134 (A): HA 4.318 4.318 3.996 0.322 RESID 134 (A): CA 49.341 49.341 52.730 -3.389 RESID 134 (A): CB 16.455 16.455 16.791 -0.336 RESID 134 (A): H 7.798 7.798 7.614 0.184 N HA C CA CB H RESID 3 (L): 0.644 -0.523 ----- -2.845 -2.866 -0.288 RESID 4 (D): -0.413 -0.265 ----- -2.188 -2.809 0.053 RESID 5 (R): 1.794 -0.406 ----- -3.238 -2.439 0.877 RESID 6 (T): -2.716 -0.764 ----- 0.730 -2.383 -0.272 RESID 7 (D): -0.765 -0.139 ----- -2.282 -3.893 0.841 RESID 8 (D): -0.288 -0.183 ----- -3.250 -1.850 -0.890 RESID 9 (L): 7.488 0.072 ----- -3.137 -2.974 0.099 RESID 10 (V): 1.430 -0.097 ----- -1.704 -3.126 0.178 RESID 11 (Y): 0.896 -0.602 ----- -0.987 -3.589 -0.598 RESID 12 (L): -1.738 0.116 ----- -1.591 -1.772 1.003 RESID 13 (N): 0.367 -0.146 ----- -2.248 -3.501 0.613 RESID 14 (V): 0.861 -0.167 ----- -0.699 -3.495 1.425 RESID 15 (M): -1.910 0.148 ----- -5.147 -2.798 0.786 RESID 16 (E): 2.195 0.150 ----- -2.712 -2.667 0.250 RESID 17 (L): 2.539 -0.015 ----- -2.297 -3.853 0.784 RESID 18 (V): 1.620 -0.391 ----- -1.533 -2.432 0.938 RESID 19 (R): -0.592 -0.320 ----- -0.474 -3.265 -0.115 RESID 20 (A): 1.395 -0.244 ----- -1.766 -4.212 0.810 RESID 21 (V): -0.219 -0.346 ----- -0.137 -4.166 0.230 RESID 22 (L): 4.225 -0.257 ----- -1.729 -4.065 0.780 RESID 23 (E): 0.118 0.001 ----- -2.822 -2.987 -0.346 RESID 24 (L): 5.758 -0.652 ----- -0.287 -3.033 -0.091 RESID 25 (K): -2.304 -0.544 ----- -1.358 -3.837 0.306 RESID 26 (N): -0.188 -0.281 ----- -2.155 -4.299 0.242 RESID 27 (E): -2.318 0.004 ----- -2.512 -2.709 0.522 RESID 28 (L): -0.692 0.090 ----- -1.735 -2.825 0.064 RESID 29 (S): -0.691 -0.230 ----- -0.133 -2.327 -0.081 RESID 30 (Q): -2.321 0.084 ----- -3.397 -2.895 -0.127 RESID 31 (L): 7.449 -0.017 ----- -2.866 -3.451 0.183 RESID 32 (P): ----- 0.124 ----- -3.184 -3.861 ----- RESID 33 (P): ----- 0.244 ----- -5.104 -3.059 ----- RESID 34 (E): -2.231 -0.148 ----- -2.489 -4.029 0.634 RESID 35 (G): 1.445 ----- ----- -2.466 ----- 0.460 RESID 36 (Y): -0.780 -0.269 ----- -2.846 -6.036 0.243 RESID 37 (V): -3.472 0.045 ----- -3.867 -3.369 -0.134 RESID 38 (V): 3.468 -0.322 ----- -1.387 -2.760 -0.468 RESID 39 (V): -4.413 -0.065 ----- -3.135 -2.982 -0.526 RESID 40 (V): 0.417 -0.076 ----- -2.610 -2.278 -0.128 RESID 41 (K): 2.589 0.009 ----- -3.142 -3.073 0.633 RESID 42 (N): 2.361 0.055 ----- -2.487 -3.601 0.174 RESID 43 (V): 3.501 -0.405 ----- -1.472 -3.642 0.239 RESID 44 (G): 0.171 ----- ----- -0.910 ----- 0.742 RESID 45 (L): 2.734 -0.145 ----- -1.953 -3.323 0.128 RESID 46 (T): 2.556 -0.218 ----- -2.433 -3.335 0.304 RESID 47 (L): 4.050 0.014 ----- -3.348 -2.744 0.852 RESID 48 (R): 3.998 -0.067 ----- -1.730 -3.051 0.350 RESID 49 (K): 2.030 -0.182 ----- -1.393 -3.991 0.056 RESID 50 (L): 4.027 -0.491 ----- -1.695 -4.117 0.527 RESID 51 (I): -0.960 -0.289 ----- -3.692 -4.007 0.158 RESID 52 (G): 0.794 ----- ----- -1.351 ----- -0.377 RESID 53 (S): 1.243 -0.548 ----- -1.210 -5.331 0.087 RESID 54 (V): 2.044 -0.213 ----- -2.412 -3.621 0.378 RESID 55 (D): 2.999 0.079 ----- -2.697 -4.374 0.755 RESID 56 (D): -2.145 -0.085 ----- -2.893 -2.866 -0.977 RESID 57 (L): -0.531 -0.137 ----- -1.486 -1.020 -0.188 RESID 58 (L): -4.029 -0.233 ----- -3.475 -2.150 0.470 RESID 59 (P): ----- -0.035 ----- -1.383 -2.874 ----- RESID 60 (S): -2.780 -0.091 ----- -0.425 -2.629 0.276 RESID 61 (L): 6.400 -0.322 ----- -1.848 -4.618 0.544 RESID 62 (P): ----- -0.671 ----- -1.262 -4.543 ----- RESID 63 (S): ----- 0.327 ----- -4.463 -3.024 -0.676 RESID 64 (S): -1.171 -0.039 ----- -3.014 -3.510 0.247 RESID 65 (S): 3.509 -0.417 ----- -1.872 -3.805 -0.274 RESID 66 (R): -3.715 -0.171 ----- -3.238 -3.360 -0.748 RESID 67 (T): 0.968 -0.078 ----- -2.758 -3.099 0.273 RESID 68 (E): 1.618 -0.049 ----- -2.405 -3.263 0.304 RESID 69 (I): -0.912 -0.193 ----- -3.568 -3.295 -0.623 RESID 70 (E): 0.888 0.485 ----- -3.372 -2.872 0.630 RESID 71 (G): 0.525 ----- ----- -1.778 ----- 0.344 RESID 72 (T): -0.142 0.100 ----- -3.938 -4.057 -0.187 RESID 73 (Q): 4.137 -0.252 ----- -0.064 -0.651 0.076 RESID 74 (K): -2.409 -0.095 ----- -1.868 -3.342 0.069 RESID 75 (L): 3.040 -0.296 ----- -2.245 -2.780 0.060 RESID 76 (L): -1.497 0.036 ----- -2.082 -3.287 0.253 RESID 77 (N): 1.661 -0.270 ----- -0.616 -3.793 -0.075 RESID 78 (K): 5.006 -0.371 ----- -0.815 -4.865 -0.002 RESID 79 (D): 0.723 -0.094 ----- -4.307 -5.208 1.058 RESID 80 (L): 10.062 -0.539 ----- -0.705 -2.919 0.875 RESID 81 (A): -1.603 0.012 ----- -2.766 -3.747 -0.575 RESID 82 (E): 1.464 0.125 ----- -2.533 -3.176 0.310 RESID 83 (L): -1.054 -0.194 ----- -1.838 -3.276 0.221 RESID 84 (I): 1.451 0.053 ----- -3.030 -2.632 0.110 RESID 85 (N): 0.923 0.022 ----- -2.235 -2.899 0.303 RESID 86 (K): -1.463 -0.068 ----- -3.562 -4.198 0.796 RESID 87 (M): 2.827 0.031 ----- -0.948 -2.872 1.314 RESID 88 (R): 1.297 0.104 ----- -2.538 -3.184 0.404 RESID 89 (L): 0.502 -0.360 ----- -1.244 -3.193 0.286 RESID 90 (A): -1.350 0.041 ----- -2.718 -3.973 0.351 RESID 91 (Q): 2.725 -0.461 ----- 1.403 -2.478 0.669 RESID 92 (Q): -3.576 0.048 ----- -1.606 -2.964 0.423 RESID 93 (N): -2.228 0.274 ----- -3.728 -3.014 -0.823 RESID 94 (A): 0.225 0.082 ----- -1.011 -2.556 -0.179 RESID 95 (V): -7.138 0.247 ----- -3.158 -1.315 -0.474 RESID 96 (T): -3.539 0.102 ----- -1.847 -1.466 -0.106 RESID 98 (L): 0.171 -0.099 ----- -3.268 -3.157 0.315 RESID 99 (S): 0.833 0.001 ----- -3.321 -2.485 -0.150 RESID 100 (E): -0.179 0.087 ----- -2.074 -2.712 -0.105 RESID 101 (E): 0.713 0.052 ----- -2.477 -3.390 0.234 RESID 102 (A): 0.444 0.007 ----- -2.500 -3.106 0.503 RESID 103 (K): 0.356 -0.161 ----- -2.318 -3.016 0.492 RESID 104 (R): 2.507 -0.156 ----- -1.857 -2.821 0.188 RESID 105 (Q): -0.562 -0.041 ----- -1.518 -2.981 0.539 RESID 106 (M): 0.201 -0.329 ----- -2.287 -2.968 0.031 RESID 107 (L): 1.812 -0.222 ----- -2.411 -4.149 0.613 RESID 108 (T): 3.734 -0.065 ----- -2.417 -3.300 0.954 RESID 109 (A): 0.809 -0.197 ----- -1.910 -4.181 0.060 RESID 110 (S): 0.072 -0.095 ----- -2.380 -3.252 0.651 RESID 111 (H): 2.201 -0.102 ----- -1.778 -2.484 0.127 RESID 112 (T): 0.875 -0.236 ----- -2.309 -2.076 0.690 RESID 113 (L): 0.108 -0.020 ----- -1.647 -2.464 -0.954 RESID 114 (A): -1.641 -0.396 ----- -1.616 -4.231 0.001 RESID 115 (V): 1.997 -0.066 ----- -2.098 -2.867 -0.223 RESID 116 (D): 1.582 0.095 ----- -2.248 -5.327 0.585 RESID 117 (A): 2.145 -0.032 ----- -2.583 -3.203 1.058 RESID 118 (K): 0.113 -0.178 ----- -2.529 -3.925 -0.134 RESID 119 (N): 0.929 0.041 ----- -2.433 -4.187 0.509 RESID 120 (L): 1.381 -0.303 ----- -1.354 -4.125 0.011 RESID 121 (L): -0.157 -0.177 ----- -2.751 -3.012 -0.235 RESID 122 (D): -0.671 -0.180 ----- -1.515 -3.783 0.429 RESID 123 (A): -0.540 0.016 ----- -2.874 -3.619 0.442 RESID 124 (V): 5.979 -0.154 ----- -1.301 -2.728 0.306 RESID 125 (D): 1.673 0.032 ----- -2.774 -3.958 1.321 RESID 126 (Q): 0.205 -0.102 ----- -2.413 -2.653 0.520 RESID 127 (A): -0.739 0.089 ----- -3.119 -1.275 0.400 RESID 128 (K): -0.530 -0.231 ----- -2.575 -2.653 0.021 RESID 129 (V): 0.334 -0.042 ----- -2.814 -3.291 0.353 RESID 130 (L): 0.822 0.010 ----- -2.548 -2.461 0.326 RESID 131 (A): -2.354 0.180 ----- -4.931 -2.289 -0.415 RESID 132 (N): -1.763 0.102 ----- -4.160 -2.943 0.064 RESID 133 (L): 0.182 0.220 ----- -4.096 -2.623 0.374 RESID 134 (A): 6.074 0.322 ----- -3.389 -0.336 0.184 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 127 Average Difference: -0.673 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 136 Average Difference: 0.114 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.526 ppm Count: 132 Average Difference: 2.279 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 3.311 ppm Count: 128 Average Difference: 3.194 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 128 Average Difference: -0.217 +/- 0.475 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 121.297 -3.666 RESID 2 (N): HA 4.616 4.616 4.802 -0.186 RESID 2 (N): CA 50.034 50.034 53.164 -3.130 RESID 2 (N): CB 35.343 35.343 38.250 -2.907 RESID 2 (N): H 8.308 8.308 8.611 -0.303 RESID 3 (L): N 122.294 122.294 123.805 -1.511 RESID 3 (L): HA 4.243 4.243 4.470 -0.227 RESID 3 (L): CA 51.936 51.936 54.154 -2.219 RESID 3 (L): CB 39.287 39.287 41.584 -2.297 RESID 3 (L): H 7.915 7.915 7.815 0.100 RESID 4 (D): N 121.420 121.420 122.349 -0.929 RESID 4 (D): HA 4.475 4.475 4.728 -0.253 RESID 4 (D): CA 51.150 51.150 54.106 -2.956 RESID 4 (D): CB 37.933 37.933 41.576 -3.643 RESID 4 (D): H 8.397 8.397 8.256 0.141 RESID 5 (R): N 122.334 122.334 127.168 -4.834 RESID 5 (R): HA 4.228 4.228 4.519 -0.291 RESID 5 (R): CA 51.530 51.530 56.166 -4.636 RESID 5 (R): CB 27.182 27.182 30.027 -2.845 RESID 5 (R): H 8.471 8.471 8.590 -0.119 RESID 6 (T): N 116.759 116.759 116.942 -0.183 RESID 6 (T): HA 3.835 3.835 4.516 -0.681 RESID 6 (T): CA 62.418 62.418 61.461 0.957 RESID 6 (T): CB 65.684 65.684 70.443 -4.759 RESID 6 (T): H 8.228 8.228 8.142 0.086 RESID 7 (D): N 120.457 120.457 122.505 -2.048 RESID 7 (D): HA 4.553 4.553 4.911 -0.358 RESID 7 (D): CA 51.185 51.185 53.623 -2.438 RESID 7 (D): CB 37.478 37.478 41.066 -3.588 RESID 7 (D): H 8.555 8.555 8.559 -0.004 RESID 8 (D): N 118.958 118.958 119.360 -0.402 RESID 8 (D): HA 4.628 4.628 4.511 0.117 RESID 8 (D): CA 49.884 49.884 54.741 -4.857 RESID 8 (D): CB 38.699 38.699 39.719 -1.020 RESID 8 (D): H 7.392 7.392 8.339 -0.947 RESID 9 (L): N 125.523 125.523 119.181 6.342 RESID 9 (L): HA 4.092 4.092 4.653 -0.561 RESID 9 (L): CA 54.660 54.660 55.251 -0.591 RESID 9 (L): CB 38.837 38.837 42.920 -4.083 RESID 9 (L): H 8.281 8.281 7.982 0.299 RESID 10 (V): N 119.407 119.407 115.204 4.203 RESID 10 (V): HA 3.628 3.628 4.177 -0.549 RESID 10 (V): CA 63.749 63.749 64.110 -0.361 RESID 10 (V): CB 27.961 27.961 31.741 -3.780 RESID 10 (V): H 7.782 7.782 7.819 -0.037 RESID 11 (Y): N 119.726 119.726 117.157 2.569 RESID 11 (Y): HA 3.833 3.833 4.588 -0.755 RESID 11 (Y): CA 58.909 58.909 58.455 0.454 RESID 11 (Y): CB 35.533 35.533 37.411 -1.878 RESID 11 (Y): H 7.886 7.886 8.235 -0.349 RESID 12 (L): N 118.175 118.175 120.090 -1.915 RESID 12 (L): HA 3.760 3.760 3.698 0.062 RESID 12 (L): CA 55.180 55.180 56.852 -1.672 RESID 12 (L): CB 38.927 38.927 41.226 -2.299 RESID 12 (L): H 8.324 8.324 7.532 0.792 RESID 13 (N): N 117.097 117.097 116.796 0.301 RESID 13 (N): HA 4.527 4.527 4.588 -0.061 RESID 13 (N): CA 52.950 52.950 55.041 -2.091 RESID 13 (N): CB 35.906 35.906 38.442 -2.536 RESID 13 (N): H 8.193 8.193 7.789 0.404 RESID 14 (V): N 123.078 123.078 121.131 1.947 RESID 14 (V): HA 3.480 3.480 3.690 -0.210 RESID 14 (V): CA 65.015 65.015 65.736 -0.721 RESID 14 (V): CB 28.303 28.303 31.840 -3.537 RESID 14 (V): H 8.757 8.757 7.303 1.454 RESID 15 (M): N 116.703 116.703 118.860 -2.157 RESID 15 (M): HA 4.231 4.231 4.190 0.041 RESID 15 (M): CA 53.872 53.872 58.517 -4.645 RESID 15 (M): CB 29.138 29.138 32.279 -3.141 RESID 15 (M): H 8.269 8.269 7.583 0.686 RESID 16 (E): N 120.646 120.646 119.744 0.902 RESID 16 (E): HA 4.117 4.117 3.909 0.208 RESID 16 (E): CA 56.211 56.211 59.335 -3.124 RESID 16 (E): CB 26.381 26.381 29.151 -2.770 RESID 16 (E): H 8.063 8.063 7.645 0.418 RESID 17 (L): N 122.872 122.872 120.548 2.324 RESID 17 (L): HA 4.120 4.120 4.034 0.086 RESID 17 (L): CA 55.203 55.203 57.887 -2.684 RESID 17 (L): CB 38.680 38.680 42.225 -3.545 RESID 17 (L): H 7.907 7.907 7.437 0.470 RESID 18 (V): N 119.138 119.138 118.763 0.375 RESID 18 (V): HA 3.346 3.346 3.597 -0.251 RESID 18 (V): CA 64.344 64.344 66.468 -2.123 RESID 18 (V): CB 28.696 28.696 31.093 -2.397 RESID 18 (V): H 8.691 8.691 7.476 1.215 RESID 19 (R): N 119.083 119.083 119.183 -0.100 RESID 19 (R): HA 3.946 3.946 4.074 -0.128 RESID 19 (R): CA 56.997 56.997 58.395 -1.398 RESID 19 (R): CB 26.827 26.827 29.711 -2.884 RESID 19 (R): H 8.109 8.109 7.990 0.119 RESID 20 (A): N 121.844 121.844 119.786 2.058 RESID 20 (A): HA 4.161 4.161 4.208 -0.047 RESID 20 (A): CA 52.099 52.099 54.423 -2.324 RESID 20 (A): CB 15.068 15.068 18.602 -3.534 RESID 20 (A): H 8.101 8.101 7.255 0.846 RESID 21 (V): N 117.623 117.623 117.317 0.306 RESID 21 (V): HA 3.632 3.632 4.070 -0.438 RESID 21 (V): CA 63.618 63.618 63.544 0.074 RESID 21 (V): CB 28.548 28.548 32.949 -4.401 RESID 21 (V): H 8.313 8.313 7.850 0.463 RESID 22 (L): N 122.709 122.709 118.936 3.773 RESID 22 (L): HA 4.074 4.074 4.216 -0.142 RESID 22 (L): CA 55.019 55.019 57.045 -2.026 RESID 22 (L): CB 38.302 38.302 41.546 -3.244 RESID 22 (L): H 8.346 8.346 7.968 0.378 RESID 23 (E): N 119.283 119.283 118.544 0.739 RESID 23 (E): HA 4.124 4.124 4.173 -0.049 RESID 23 (E): CA 55.981 55.981 58.795 -2.814 RESID 23 (E): CB 26.182 26.182 29.243 -3.061 RESID 23 (E): H 8.069 8.069 7.920 0.149 RESID 24 (L): N 120.064 120.064 113.703 6.361 RESID 24 (L): HA 3.980 3.980 4.433 -0.453 RESID 24 (L): CA 55.463 55.463 56.111 -0.648 RESID 24 (L): CB 38.323 38.323 41.559 -3.236 RESID 24 (L): H 7.609 7.609 7.676 -0.067 RESID 25 (K): N 116.908 116.908 119.098 -2.190 RESID 25 (K): HA 3.818 3.818 4.053 -0.235 RESID 25 (K): CA 56.786 56.786 59.316 -2.530 RESID 25 (K): CB 28.943 28.943 32.764 -3.821 RESID 25 (K): H 7.857 7.857 7.429 0.428 RESID 26 (N): N 116.447 116.447 118.275 -1.828 RESID 26 (N): HA 4.536 4.536 4.564 -0.028 RESID 26 (N): CA 52.176 52.176 55.549 -3.373 RESID 26 (N): CB 35.530 35.530 38.624 -3.094 RESID 26 (N): H 7.961 7.961 7.839 0.122 RESID 27 (E): N 118.235 118.235 119.482 -1.247 RESID 27 (E): HA 4.380 4.380 4.325 0.055 RESID 27 (E): CA 54.473 54.473 56.591 -2.118 RESID 27 (E): CB 26.635 26.635 29.250 -2.615 RESID 27 (E): H 8.197 8.197 7.749 0.448 RESID 28 (L): N 119.309 119.309 121.038 -1.729 RESID 28 (L): HA 3.983 3.983 3.927 0.056 RESID 28 (L): CA 55.210 55.210 57.747 -2.537 RESID 28 (L): CB 38.680 38.680 41.572 -2.892 RESID 28 (L): H 8.056 8.056 7.239 0.817 RESID 29 (S): N 111.270 111.270 111.946 -0.676 RESID 29 (S): HA 4.258 4.258 4.515 -0.257 RESID 29 (S): CA 57.830 57.830 58.415 -0.585 RESID 29 (S): CB 60.019 60.019 62.288 -2.269 RESID 29 (S): H 8.075 8.075 8.057 0.018 RESID 30 (Q): N 117.929 117.929 119.799 -1.870 RESID 30 (Q): HA 4.539 4.539 4.524 0.015 RESID 30 (Q): CA 52.480 52.480 56.154 -3.674 RESID 30 (Q): CB 27.102 27.102 30.164 -3.062 RESID 30 (Q): H 7.795 7.795 8.051 -0.256 RESID 31 (L): N 122.454 122.454 122.859 -0.405 RESID 31 (L): HA 4.664 4.664 4.596 0.068 RESID 31 (L): CA 50.165 50.165 52.852 -2.687 RESID 31 (L): CB 38.701 38.701 41.962 -3.261 RESID 31 (L): H 7.644 7.644 7.738 -0.094 RESID 32 (P): HA 4.862 4.862 4.602 0.260 RESID 32 (P): CA 58.335 58.335 61.681 -3.346 RESID 32 (P): CB 27.508 27.508 30.982 -3.474 RESID 33 (P): HA 4.500 4.500 4.430 0.070 RESID 33 (P): CA 59.699 59.699 64.924 -5.225 RESID 33 (P): CB 28.911 28.911 32.120 -3.209 RESID 34 (E): N 116.183 116.183 117.895 -1.712 RESID 34 (E): HA 4.029 4.029 4.290 -0.261 RESID 34 (E): CA 55.817 55.817 57.226 -1.409 RESID 34 (E): CB 25.254 25.254 29.182 -3.928 RESID 34 (E): H 9.120 9.120 8.385 0.735 RESID 35 (G): N 107.066 107.066 107.149 -0.083 RESID 35 (G): CA 42.921 42.921 45.548 -2.627 RESID 35 (G): H 8.314 8.314 7.405 0.909 RESID 36 (Y): N 119.346 119.346 120.259 -0.913 RESID 36 (Y): HA 4.303 4.303 4.442 -0.139 RESID 36 (Y): CA 55.672 55.672 58.234 -2.562 RESID 36 (Y): CB 34.367 34.367 38.151 -3.784 RESID 36 (Y): H 7.781 7.781 7.279 0.502 RESID 37 (V): N 116.348 116.348 119.822 -3.474 RESID 37 (V): HA 3.827 3.827 3.701 0.126 RESID 37 (V): CA 62.520 62.520 66.118 -3.598 RESID 37 (V): CB 28.643 28.643 31.729 -3.086 RESID 37 (V): H 7.378 7.378 7.698 -0.320 RESID 38 (V): N 119.494 119.494 116.604 2.890 RESID 38 (V): HA 3.666 3.666 3.812 -0.146 RESID 38 (V): CA 62.989 62.989 65.803 -2.814 RESID 38 (V): CB 28.817 28.817 31.137 -2.320 RESID 38 (V): H 7.200 7.200 8.090 -0.890 RESID 39 (V): N 117.094 117.094 119.903 -2.809 RESID 39 (V): HA 3.965 3.965 4.050 -0.085 RESID 39 (V): CA 62.333 62.333 65.475 -3.142 RESID 39 (V): CB 28.518 28.518 31.646 -3.128 RESID 39 (V): H 7.163 7.163 7.659 -0.496 RESID 40 (V): N 119.702 119.702 119.291 0.411 RESID 40 (V): HA 3.534 3.534 3.673 -0.139 RESID 40 (V): CA 63.920 63.920 65.755 -1.835 RESID 40 (V): CB 28.382 28.382 30.405 -2.023 RESID 40 (V): H 7.949 7.949 8.121 -0.172 RESID 41 (K): N 122.322 122.322 120.117 2.205 RESID 41 (K): HA 4.047 4.047 4.073 -0.026 RESID 41 (K): CA 56.827 56.827 59.712 -2.885 RESID 41 (K): CB 29.100 29.100 31.878 -2.778 RESID 41 (K): H 8.244 8.244 7.573 0.671 RESID 42 (N): N 118.585 118.585 116.063 2.522 RESID 42 (N): HA 4.574 4.574 4.559 0.015 RESID 42 (N): CA 53.248 53.248 55.692 -2.444 RESID 42 (N): CB 34.435 34.435 37.839 -3.404 RESID 42 (N): H 7.982 7.982 7.986 -0.004 RESID 43 (V): N 122.328 122.328 118.798 3.530 RESID 43 (V): HA 3.524 3.524 4.199 -0.675 RESID 43 (V): CA 64.049 64.049 65.031 -0.982 RESID 43 (V): CB 28.236 28.236 31.897 -3.661 RESID 43 (V): H 8.213 8.213 7.766 0.447 RESID 44 (G): N 106.414 106.414 107.290 -0.876 RESID 44 (G): CA 44.807 44.807 45.776 -0.969 RESID 44 (G): H 8.349 8.349 7.866 0.483 RESID 45 (L): N 123.430 123.430 119.923 3.507 RESID 45 (L): HA 4.131 4.131 4.216 -0.085 RESID 45 (L): CA 54.728 54.728 56.986 -2.258 RESID 45 (L): CB 38.718 38.718 41.875 -3.157 RESID 45 (L): H 8.203 8.203 8.502 -0.299 RESID 46 (T): N 117.096 117.096 113.291 3.805 RESID 46 (T): HA 3.862 3.862 4.080 -0.218 RESID 46 (T): CA 63.646 63.646 65.428 -1.782 RESID 46 (T): CB 65.380 65.380 68.910 -3.530 RESID 46 (T): H 8.098 8.098 7.784 0.314 RESID 47 (L): N 123.627 123.627 119.960 3.667 RESID 47 (L): HA 4.059 4.059 4.074 -0.015 RESID 47 (L): CA 55.041 55.041 58.247 -3.206 RESID 47 (L): CB 38.072 38.072 40.736 -2.664 RESID 47 (L): H 8.665 8.665 7.877 0.788 RESID 48 (R): N 119.322 119.322 115.705 3.617 RESID 48 (R): HA 3.937 3.937 4.044 -0.107 RESID 48 (R): CA 56.798 56.798 58.493 -1.695 RESID 48 (R): CB 26.781 26.781 29.836 -3.055 RESID 48 (R): H 8.123 8.123 7.699 0.424 RESID 49 (K): N 120.295 120.295 118.497 1.798 RESID 49 (K): HA 4.049 4.049 4.245 -0.196 RESID 49 (K): CA 56.712 56.712 58.075 -1.363 RESID 49 (K): CB 29.249 29.249 32.966 -3.717 RESID 49 (K): H 7.685 7.685 7.346 0.339 RESID 50 (L): N 121.345 121.345 116.943 4.402 RESID 50 (L): HA 4.074 4.074 4.564 -0.490 RESID 50 (L): CA 55.024 55.024 56.689 -1.665 RESID 50 (L): CB 38.309 38.309 42.233 -3.924 RESID 50 (L): H 8.157 8.157 7.522 0.635 RESID 51 (I): N 120.276 120.276 121.474 -1.198 RESID 51 (I): HA 3.418 3.418 3.687 -0.269 RESID 51 (I): CA 61.865 61.865 65.695 -3.830 RESID 51 (I): CB 33.184 33.184 37.228 -4.044 RESID 51 (I): H 8.981 8.981 8.814 0.167 RESID 52 (G): N 106.021 106.021 104.729 1.292 RESID 52 (G): CA 44.625 44.625 46.211 -1.586 RESID 52 (G): H 8.136 8.136 8.657 -0.521 RESID 53 (S): N 116.896 116.896 115.885 1.011 RESID 53 (S): HA 4.348 4.348 4.614 -0.266 RESID 53 (S): CA 58.386 58.386 60.163 -1.777 RESID 53 (S): CB 59.840 59.840 64.091 -4.251 RESID 53 (S): H 8.113 8.113 8.044 0.069 RESID 54 (V): N 123.810 123.810 121.524 2.286 RESID 54 (V): HA 3.622 3.622 4.200 -0.578 RESID 54 (V): CA 63.551 63.551 63.743 -0.193 RESID 54 (V): CB 28.573 28.573 31.829 -3.256 RESID 54 (V): H 7.789 7.789 7.444 0.345 RESID 55 (D): N 122.514 122.514 119.087 3.427 RESID 55 (D): HA 4.433 4.433 4.483 -0.050 RESID 55 (D): CA 55.059 55.059 57.016 -1.957 RESID 55 (D): CB 36.787 36.787 41.127 -4.340 RESID 55 (D): H 8.626 8.626 7.869 0.757 RESID 56 (D): N 116.790 116.790 119.890 -3.100 RESID 56 (D): HA 4.374 4.374 4.536 -0.162 RESID 56 (D): CA 53.527 53.527 56.219 -2.692 RESID 56 (D): CB 37.783 37.783 40.823 -3.040 RESID 56 (D): H 7.736 7.736 8.309 -0.573 RESID 57 (L): N 118.956 118.956 118.098 0.858 RESID 57 (L): HA 4.363 4.363 4.568 -0.205 RESID 57 (L): CA 52.545 52.545 54.097 -1.552 RESID 57 (L): CB 40.602 40.602 42.500 -1.898 RESID 57 (L): H 7.358 7.358 7.170 0.188 RESID 58 (L): N 119.411 119.411 123.750 -4.339 RESID 58 (L): HA 3.890 3.890 4.123 -0.233 RESID 58 (L): CA 57.257 57.257 61.220 -3.963 RESID 58 (L): CB 37.501 37.501 39.695 -2.194 RESID 58 (L): H 7.842 7.842 7.393 0.449 RESID 59 (P): HA 4.330 4.330 4.377 -0.047 RESID 59 (P): CA 62.566 62.566 63.908 -1.343 RESID 59 (P): CB 28.343 28.343 31.053 -2.710 RESID 60 (S): N 110.513 110.513 113.767 -3.254 RESID 60 (S): HA 4.350 4.350 4.535 -0.185 RESID 60 (S): CA 58.446 58.446 58.992 -0.546 RESID 60 (S): CB 61.153 61.153 64.401 -3.248 RESID 60 (S): H 8.117 8.117 7.903 0.214 RESID 61 (L): N 122.023 122.023 118.033 3.990 RESID 61 (L): HA 4.683 4.683 4.926 -0.243 RESID 61 (L): CA 49.389 49.389 51.548 -2.159 RESID 61 (L): CB 37.633 37.633 42.072 -4.439 RESID 61 (L): H 7.802 7.802 7.310 0.492 RESID 62 (P): HA 4.008 4.008 4.662 -0.654 RESID 62 (P): CA 61.194 61.194 62.300 -1.106 RESID 62 (P): CB 28.385 28.385 32.817 -4.432 RESID 63 (S): HA 4.416 4.416 4.171 0.245 RESID 63 (S): CA 56.891 56.891 61.945 -5.054 RESID 63 (S): CB 59.896 59.896 62.630 -2.735 RESID 63 (S): H 7.985 7.985 8.569 -0.584 RESID 64 (S): N 115.279 115.279 115.624 -0.345 RESID 64 (S): HA 4.255 4.255 4.208 0.047 RESID 64 (S): CA 57.906 57.906 60.723 -2.817 RESID 64 (S): CB 59.627 59.627 63.093 -3.466 RESID 64 (S): H 8.550 8.550 8.243 0.307 RESID 65 (S): N 117.829 117.829 113.532 4.297 RESID 65 (S): HA 4.541 4.541 4.628 -0.087 RESID 65 (S): CA 57.789 57.789 59.079 -1.290 RESID 65 (S): CB 61.171 61.171 64.549 -3.378 RESID 65 (S): H 7.510 7.510 7.483 0.027 RESID 66 (R): N 120.276 120.276 123.601 -3.325 RESID 66 (R): HA 3.742 3.742 3.957 -0.215 RESID 66 (R): CA 57.510 57.510 60.500 -2.990 RESID 66 (R): CB 26.890 26.890 30.390 -3.501 RESID 66 (R): H 7.804 7.804 8.338 -0.534 RESID 67 (T): N 113.506 113.506 112.935 0.571 RESID 67 (T): HA 3.974 3.974 4.018 -0.044 RESID 67 (T): CA 63.482 63.482 66.389 -2.907 RESID 67 (T): CB 65.385 65.385 68.185 -2.800 RESID 67 (T): H 7.995 7.995 7.876 0.119 RESID 68 (E): N 122.251 122.251 120.612 1.639 RESID 68 (E): HA 4.121 4.121 4.115 0.006 RESID 68 (E): CA 56.197 56.197 58.892 -2.695 RESID 68 (E): CB 26.520 26.520 29.363 -2.843 RESID 68 (E): H 7.907 7.907 7.325 0.582 RESID 69 (I): N 121.022 121.022 121.536 -0.514 RESID 69 (I): HA 3.493 3.493 3.698 -0.205 RESID 69 (I): CA 62.668 62.668 66.073 -3.405 RESID 69 (I): CB 34.837 34.837 38.084 -3.247 RESID 69 (I): H 7.907 7.907 8.571 -0.664 RESID 70 (E): N 120.946 120.946 118.616 2.330 RESID 70 (E): HA 4.498 4.498 4.024 0.474 RESID 70 (E): CA 56.082 56.082 58.948 -2.866 RESID 70 (E): CB 26.601 26.601 29.500 -2.899 RESID 70 (E): H 8.932 8.932 8.163 0.769 RESID 71 (G): N 106.288 106.288 104.573 1.715 RESID 71 (G): CA 44.197 44.197 45.816 -1.619 RESID 71 (G): H 8.049 8.049 7.915 0.134 RESID 72 (T): N 119.521 119.521 117.495 2.026 RESID 72 (T): HA 4.106 4.106 4.349 -0.243 RESID 72 (T): CA 63.268 63.268 64.602 -1.334 RESID 72 (T): CB 65.029 65.029 68.713 -3.684 RESID 72 (T): H 7.943 7.943 7.848 0.095 RESID 73 (Q): N 122.305 122.305 120.816 1.489 RESID 73 (Q): HA 3.773 3.773 4.130 -0.357 RESID 73 (Q): CA 57.686 57.686 57.832 -0.146 RESID 73 (Q): CB 27.041 27.041 27.895 -0.854 RESID 73 (Q): H 8.472 8.472 8.672 -0.200 RESID 74 (K): N 117.470 117.470 117.160 0.310 RESID 74 (K): HA 4.045 4.045 4.310 -0.265 RESID 74 (K): CA 56.876 56.876 57.964 -1.088 RESID 74 (K): CB 28.951 28.951 31.966 -3.015 RESID 74 (K): H 7.769 7.769 7.983 -0.214 RESID 75 (L): N 121.770 121.770 118.612 3.158 RESID 75 (L): HA 4.066 4.066 4.379 -0.313 RESID 75 (L): CA 54.945 54.945 56.976 -2.031 RESID 75 (L): CB 38.549 38.549 41.273 -2.724 RESID 75 (L): H 7.670 7.670 7.431 0.239 RESID 76 (L): N 118.590 118.590 120.441 -1.851 RESID 76 (L): HA 4.111 4.111 4.281 -0.170 RESID 76 (L): CA 55.200 55.200 57.433 -2.233 RESID 76 (L): CB 38.446 38.446 41.727 -3.281 RESID 76 (L): H 7.985 7.985 8.227 -0.242 RESID 77 (N): N 116.292 116.292 114.881 1.411 RESID 77 (N): HA 4.448 4.448 4.710 -0.262 RESID 77 (N): CA 53.609 53.609 54.278 -0.669 RESID 77 (N): CB 35.496 35.496 39.063 -3.567 RESID 77 (N): H 7.620 7.620 7.711 -0.091 RESID 78 (K): N 124.328 124.328 119.191 5.137 RESID 78 (K): HA 4.092 4.092 4.508 -0.416 RESID 78 (K): CA 56.706 56.706 56.749 -0.043 RESID 78 (K): CB 28.745 28.745 33.190 -4.445 RESID 78 (K): H 7.939 7.939 7.952 -0.013 RESID 79 (D): N 120.664 120.664 119.589 1.075 RESID 79 (D): HA 4.333 4.333 4.447 -0.114 RESID 79 (D): CA 52.584 52.584 56.492 -3.908 RESID 79 (D): CB 35.446 35.446 40.538 -5.092 RESID 79 (D): H 9.135 9.135 7.999 1.136 RESID 80 (L): N 122.863 122.863 113.743 9.120 RESID 80 (L): HA 4.065 4.065 4.606 -0.541 RESID 80 (L): CA 55.030 55.030 55.804 -0.774 RESID 80 (L): CB 37.735 37.735 40.538 -2.803 RESID 80 (L): H 8.397 8.397 7.578 0.819 RESID 81 (A): N 121.604 121.604 123.813 -2.209 RESID 81 (A): HA 4.027 4.027 3.970 0.057 RESID 81 (A): CA 52.448 52.448 55.363 -2.915 RESID 81 (A): CB 14.402 14.402 18.149 -3.747 RESID 81 (A): H 7.730 7.730 8.235 -0.505 RESID 82 (E): N 118.196 118.196 116.982 1.214 RESID 82 (E): HA 4.289 4.289 4.134 0.155 RESID 82 (E): CA 55.821 55.821 58.414 -2.593 RESID 82 (E): CB 26.299 26.299 29.534 -3.235 RESID 82 (E): H 8.223 8.223 7.908 0.315 RESID 83 (L): N 121.033 121.033 121.592 -0.559 RESID 83 (L): HA 3.955 3.955 4.100 -0.145 RESID 83 (L): CA 55.624 55.624 57.589 -1.964 RESID 83 (L): CB 38.483 38.483 41.756 -3.273 RESID 83 (L): H 7.905 7.905 7.713 0.192 RESID 84 (I): N 119.483 119.483 118.411 1.072 RESID 84 (I): HA 3.560 3.560 3.499 0.061 RESID 84 (I): CA 62.834 62.834 66.073 -3.240 RESID 84 (I): CB 34.702 34.702 37.438 -2.736 RESID 84 (I): H 8.534 8.534 8.520 0.014 RESID 85 (N): N 118.591 118.591 117.037 1.554 RESID 85 (N): HA 4.454 4.454 4.402 0.052 RESID 85 (N): CA 53.765 53.765 55.829 -2.064 RESID 85 (N): CB 35.462 35.462 38.385 -2.923 RESID 85 (N): H 8.154 8.154 7.773 0.381 RESID 86 (K): N 117.823 117.823 118.277 -0.454 RESID 86 (K): HA 4.097 4.097 4.310 -0.213 RESID 86 (K): CA 54.888 54.888 57.206 -2.318 RESID 86 (K): CB 28.268 28.268 32.535 -4.267 RESID 86 (K): H 8.533 8.533 7.601 0.932 RESID 87 (M): N 122.900 122.900 119.520 3.380 RESID 87 (M): HA 4.386 4.386 4.230 0.156 RESID 87 (M): CA 56.165 56.165 58.044 -1.879 RESID 87 (M): CB 29.519 29.519 32.197 -2.678 RESID 87 (M): H 8.739 8.739 7.874 0.865 RESID 88 (R): N 119.722 119.722 117.932 1.790 RESID 88 (R): HA 4.119 4.119 4.052 0.067 RESID 88 (R): CA 56.287 56.287 58.841 -2.554 RESID 88 (R): CB 26.511 26.511 29.581 -3.071 RESID 88 (R): H 8.291 8.291 7.796 0.495 RESID 89 (L): N 119.699 119.699 117.399 2.300 RESID 89 (L): HA 4.072 4.072 4.362 -0.290 RESID 89 (L): CA 54.821 54.821 55.403 -0.582 RESID 89 (L): CB 38.657 38.657 41.840 -3.183 RESID 89 (L): H 7.754 7.754 7.551 0.203 RESID 90 (A): N 122.323 122.323 121.571 0.752 RESID 90 (A): HA 4.035 4.035 4.148 -0.113 RESID 90 (A): CA 52.219 52.219 54.280 -2.061 RESID 90 (A): CB 14.806 14.806 19.368 -4.562 RESID 90 (A): H 8.146 8.146 7.485 0.661 RESID 91 (Q): N 116.848 116.848 117.024 -0.176 RESID 91 (Q): HA 3.996 3.996 4.038 -0.042 RESID 91 (Q): CA 55.339 55.339 56.751 -1.412 RESID 91 (Q): CB 26.112 26.112 28.661 -2.549 RESID 91 (Q): H 8.235 8.235 7.734 0.501 RESID 92 (Q): N 118.019 118.019 119.792 -1.773 RESID 92 (Q): HA 4.135 4.135 4.155 -0.020 RESID 92 (Q): CA 54.773 54.773 56.285 -1.512 RESID 92 (Q): CB 26.012 26.012 29.383 -3.371 RESID 92 (Q): H 8.045 8.045 7.762 0.283 RESID 93 (N): N 115.968 115.968 123.030 -7.062 RESID 93 (N): HA 4.807 4.807 4.583 0.224 RESID 93 (N): CA 50.779 50.779 53.474 -2.695 RESID 93 (N): CB 35.656 35.656 37.214 -1.558 RESID 93 (N): H 7.823 7.823 8.672 -0.849 RESID 94 (A): N 123.239 123.239 124.484 -1.245 RESID 94 (A): HA 4.288 4.288 4.535 -0.247 RESID 94 (A): CA 51.725 51.725 51.839 -0.114 RESID 94 (A): CB 16.092 16.092 20.265 -4.173 RESID 94 (A): H 7.645 7.645 7.960 -0.315 RESID 95 (V): N 111.959 111.959 116.984 -5.025 RESID 95 (V): HA 4.453 4.453 4.516 -0.063 RESID 95 (V): CA 58.251 58.251 62.068 -3.817 RESID 95 (V): CB 28.512 28.512 31.664 -3.152 RESID 95 (V): H 7.891 7.891 8.254 -0.363 RESID 96 (T): N 113.698 113.698 116.130 -2.432 RESID 96 (T): HA 4.631 4.631 4.571 0.060 RESID 96 (T): CA 58.630 58.630 61.583 -2.953 RESID 96 (T): CB 68.174 68.174 68.998 -0.824 RESID 96 (T): H 7.773 7.773 7.868 -0.095 RESID 98 (L): N 122.520 122.520 119.713 2.807 RESID 98 (L): HA 4.509 4.509 4.677 -0.168 RESID 98 (L): CA 51.924 51.924 54.661 -2.737 RESID 98 (L): CB 39.400 39.400 41.992 -2.592 RESID 98 (L): H 7.929 7.929 8.257 -0.328 RESID 99 (S): N 116.908 116.908 115.947 0.961 RESID 99 (S): HA 4.063 4.063 4.427 -0.364 RESID 99 (S): CA 57.959 57.959 59.827 -1.868 RESID 99 (S): CB 60.553 60.553 63.368 -2.815 RESID 99 (S): H 7.890 7.890 8.302 -0.412 RESID 100 (E): N 120.438 120.438 120.057 0.381 RESID 100 (E): HA 4.048 4.048 4.290 -0.242 RESID 100 (E): CA 56.661 56.661 58.750 -2.089 RESID 100 (E): CB 26.074 26.074 29.587 -3.513 RESID 100 (E): H 8.483 8.483 8.487 -0.004 RESID 101 (E): N 121.245 121.245 120.106 1.139 RESID 101 (E): HA 4.118 4.118 4.158 -0.040 RESID 101 (E): CA 56.036 56.036 59.005 -2.969 RESID 101 (E): CB 26.068 26.068 29.585 -3.518 RESID 101 (E): H 8.265 8.265 8.454 -0.189 RESID 102 (A): N 121.752 121.752 121.226 0.526 RESID 102 (A): HA 4.090 4.090 4.096 -0.006 RESID 102 (A): CA 52.069 52.069 54.680 -2.611 RESID 102 (A): CB 15.195 15.195 18.347 -3.152 RESID 102 (A): H 8.299 8.299 7.732 0.567 RESID 103 (K): N 119.164 119.164 119.237 -0.073 RESID 103 (K): HA 3.776 3.776 4.014 -0.238 RESID 103 (K): CA 57.444 57.444 59.483 -2.039 RESID 103 (K): CB 29.058 29.058 32.287 -3.229 RESID 103 (K): H 8.162 8.162 7.741 0.421 RESID 104 (R): N 119.658 119.658 118.444 1.214 RESID 104 (R): HA 3.938 3.938 4.001 -0.063 RESID 104 (R): CA 56.860 56.860 58.817 -1.957 RESID 104 (R): CB 26.574 26.574 29.608 -3.034 RESID 104 (R): H 8.124 8.124 7.543 0.581 RESID 105 (Q): N 118.041 118.041 117.872 0.169 RESID 105 (Q): HA 4.119 4.119 4.135 -0.016 RESID 105 (Q): CA 56.087 56.087 57.832 -1.745 RESID 105 (Q): CB 25.114 25.114 28.009 -2.895 RESID 105 (Q): H 8.239 8.239 7.847 0.392 RESID 106 (M): N 120.652 120.652 120.692 -0.040 RESID 106 (M): HA 3.874 3.874 4.160 -0.286 RESID 106 (M): CA 56.806 56.806 59.116 -2.310 RESID 106 (M): CB 29.684 29.684 32.578 -2.894 RESID 106 (M): H 8.018 8.018 7.789 0.229 RESID 107 (L): N 121.392 121.392 119.321 2.071 RESID 107 (L): HA 3.975 3.975 4.089 -0.114 RESID 107 (L): CA 55.240 55.240 57.697 -2.457 RESID 107 (L): CB 37.729 37.729 41.760 -4.031 RESID 107 (L): H 8.347 8.347 7.683 0.664 RESID 108 (T): N 118.592 118.592 114.609 3.983 RESID 108 (T): HA 4.001 4.001 4.052 -0.051 RESID 108 (T): CA 63.629 63.629 66.468 -2.839 RESID 108 (T): CB 65.560 65.560 68.366 -2.806 RESID 108 (T): H 8.554 8.554 7.689 0.865 RESID 109 (A): N 123.471 123.471 122.670 0.801 RESID 109 (A): HA 4.248 4.248 4.358 -0.110 RESID 109 (A): CA 51.865 51.865 53.969 -2.104 RESID 109 (A): CB 15.003 15.003 18.806 -3.803 RESID 109 (A): H 7.931 7.931 7.594 0.337 RESID 110 (S): N 116.087 116.087 115.149 0.938 RESID 110 (S): HA 4.048 4.048 3.975 0.073 RESID 110 (S): CA 59.406 59.406 62.131 -2.725 RESID 110 (S): CB 59.468 59.468 63.036 -3.568 RESID 110 (S): H 8.362 8.362 7.639 0.723 RESID 111 (H): N 123.445 123.445 120.500 2.945 RESID 111 (H): HA 4.256 4.256 4.183 0.073 RESID 111 (H): CA 57.122 57.122 59.179 -2.057 RESID 111 (H): CB 26.863 26.863 29.854 -2.991 RESID 111 (H): H 8.022 8.022 7.915 0.107 RESID 112 (T): N 115.601 115.601 115.338 0.263 RESID 112 (T): HA 3.674 3.674 3.849 -0.175 RESID 112 (T): CA 63.525 63.525 66.390 -2.865 RESID 112 (T): CB 66.081 66.081 68.330 -2.249 RESID 112 (T): H 8.185 8.185 7.442 0.743 RESID 113 (L): N 119.695 119.695 119.130 0.565 RESID 113 (L): HA 4.258 4.258 4.301 -0.043 RESID 113 (L): CA 55.454 55.454 56.890 -1.436 RESID 113 (L): CB 39.351 39.351 41.679 -2.328 RESID 113 (L): H 7.129 7.129 7.987 -0.858 RESID 114 (A): N 119.562 119.562 119.376 0.186 RESID 114 (A): HA 3.835 3.835 4.242 -0.407 RESID 114 (A): CA 52.446 52.446 53.555 -1.109 RESID 114 (A): CB 15.110 15.110 19.758 -4.648 RESID 114 (A): H 7.474 7.474 7.433 0.041 RESID 115 (V): N 120.076 120.076 118.632 1.444 RESID 115 (V): HA 3.420 3.420 3.635 -0.215 RESID 115 (V): CA 63.466 63.466 65.015 -1.549 RESID 115 (V): CB 28.592 28.592 30.983 -2.391 RESID 115 (V): H 8.088 8.088 8.380 -0.292 RESID 116 (D): N 120.644 120.644 118.376 2.268 RESID 116 (D): HA 4.535 4.535 4.619 -0.084 RESID 116 (D): CA 54.112 54.112 55.618 -1.506 RESID 116 (D): CB 35.328 35.328 41.113 -5.785 RESID 116 (D): H 8.538 8.538 7.657 0.881 RESID 117 (A): N 124.024 124.024 121.623 2.401 RESID 117 (A): HA 3.957 3.957 4.328 -0.371 RESID 117 (A): CA 52.394 52.394 53.964 -1.570 RESID 117 (A): CB 15.116 15.116 19.268 -4.152 RESID 117 (A): H 8.441 8.441 7.862 0.579 RESID 118 (K): N 118.777 118.777 120.116 -1.339 RESID 118 (K): HA 3.932 3.932 4.061 -0.129 RESID 118 (K): CA 56.394 56.394 59.464 -3.070 RESID 118 (K): CB 28.451 28.451 32.536 -4.085 RESID 118 (K): H 7.633 7.633 7.790 -0.157 RESID 119 (N): N 119.142 119.142 117.873 1.269 RESID 119 (N): HA 4.533 4.533 4.415 0.118 RESID 119 (N): CA 52.995 52.995 55.856 -2.861 RESID 119 (N): CB 34.084 34.084 37.909 -3.825 RESID 119 (N): H 8.224 8.224 7.917 0.307 RESID 120 (L): N 123.090 123.090 120.077 3.013 RESID 120 (L): HA 4.117 4.117 4.198 -0.081 RESID 120 (L): CA 55.325 55.325 56.994 -1.669 RESID 120 (L): CB 37.463 37.463 41.907 -4.444 RESID 120 (L): H 8.112 8.112 7.613 0.499 RESID 121 (L): N 120.452 120.452 120.112 0.340 RESID 121 (L): HA 3.835 3.835 3.927 -0.092 RESID 121 (L): CA 55.202 55.202 57.810 -2.608 RESID 121 (L): CB 38.602 38.602 41.800 -3.198 RESID 121 (L): H 7.838 7.838 7.721 0.117 RESID 122 (D): N 117.456 117.456 117.319 0.137 RESID 122 (D): HA 4.371 4.371 4.493 -0.122 RESID 122 (D): CA 54.605 54.605 56.306 -1.701 RESID 122 (D): CB 37.188 37.188 41.020 -3.832 RESID 122 (D): H 8.255 8.255 7.606 0.649 RESID 123 (A): N 122.347 122.347 122.962 -0.615 RESID 123 (A): HA 4.172 4.172 4.110 0.062 RESID 123 (A): CA 52.081 52.081 55.012 -2.931 RESID 123 (A): CB 15.170 15.170 18.544 -3.374 RESID 123 (A): H 7.954 7.954 7.111 0.843 RESID 124 (V): N 121.576 121.576 118.183 3.393 RESID 124 (V): HA 3.512 3.512 3.790 -0.278 RESID 124 (V): CA 64.113 64.113 64.232 -0.119 RESID 124 (V): CB 28.266 28.266 31.252 -2.986 RESID 124 (V): H 8.626 8.626 8.201 0.425 RESID 125 (D): N 121.207 121.207 119.736 1.471 RESID 125 (D): HA 4.315 4.315 4.199 0.116 RESID 125 (D): CA 54.782 54.782 57.429 -2.647 RESID 125 (D): CB 36.847 36.847 40.585 -3.738 RESID 125 (D): H 9.157 9.157 7.630 1.526 RESID 126 (Q): N 117.824 117.824 118.292 -0.468 RESID 126 (Q): HA 4.059 4.059 3.998 0.061 RESID 126 (Q): CA 55.444 55.444 58.517 -3.074 RESID 126 (Q): CB 25.930 25.930 28.527 -2.597 RESID 126 (Q): H 8.124 8.124 7.597 0.527 RESID 127 (A): N 122.709 122.709 122.190 0.519 RESID 127 (A): HA 4.160 4.160 3.972 0.188 RESID 127 (A): CA 52.033 52.033 55.100 -3.067 RESID 127 (A): CB 17.106 17.106 18.159 -1.053 RESID 127 (A): H 7.950 7.950 7.602 0.348 RESID 128 (K): N 117.083 117.083 116.734 0.349 RESID 128 (K): HA 3.823 3.823 4.114 -0.291 RESID 128 (K): CA 56.968 56.968 58.953 -1.985 RESID 128 (K): CB 29.792 29.792 32.328 -2.536 RESID 128 (K): H 8.412 8.412 7.670 0.742 RESID 129 (V): N 119.512 119.512 118.915 0.597 RESID 129 (V): HA 3.763 3.763 3.956 -0.193 RESID 129 (V): CA 63.073 63.073 64.321 -1.248 RESID 129 (V): CB 28.644 28.644 32.092 -3.448 RESID 129 (V): H 7.685 7.685 7.777 -0.092 RESID 130 (L): N 120.658 120.658 119.781 0.877 RESID 130 (L): HA 4.101 4.101 4.281 -0.180 RESID 130 (L): CA 54.457 54.457 56.343 -1.887 RESID 130 (L): CB 38.802 38.802 41.162 -2.360 RESID 130 (L): H 7.795 7.795 8.330 -0.535 RESID 131 (A): N 120.271 120.271 121.175 -0.904 RESID 131 (A): HA 4.237 4.237 4.273 -0.036 RESID 131 (A): CA 50.207 50.207 54.437 -4.230 RESID 131 (A): CB 16.125 16.125 19.157 -3.032 RESID 131 (A): H 8.018 8.018 8.189 -0.171 RESID 132 (N): N 115.024 115.024 116.570 -1.546 RESID 132 (N): HA 4.612 4.612 4.472 0.140 RESID 132 (N): CA 51.078 51.078 55.016 -3.938 RESID 132 (N): CB 35.462 35.462 37.839 -2.377 RESID 132 (N): H 7.831 7.831 8.134 -0.303 RESID 133 (L): N 119.337 119.337 117.651 1.686 RESID 133 (L): HA 4.341 4.341 4.165 0.176 RESID 133 (L): CA 52.302 52.302 56.265 -3.963 RESID 133 (L): CB 39.555 39.555 41.940 -2.385 RESID 133 (L): H 7.927 7.927 7.387 0.540 RESID 134 (A): N 123.399 123.399 119.776 3.623 RESID 134 (A): HA 4.318 4.318 4.387 -0.069 RESID 134 (A): CA 49.341 49.341 51.180 -1.839 RESID 134 (A): CB 16.455 16.455 18.526 -2.071 RESID 134 (A): H 7.798 7.798 7.483 0.315 N HA C CA CB H RESID 3 (L): -1.511 -0.227 ----- -2.219 -2.297 0.100 RESID 4 (D): -0.929 -0.253 ----- -2.956 -3.643 0.141 RESID 5 (R): -4.834 -0.291 ----- -4.636 -2.845 -0.119 RESID 6 (T): -0.183 -0.681 ----- 0.957 -4.759 0.086 RESID 7 (D): -2.048 -0.358 ----- -2.438 -3.588 -0.004 RESID 8 (D): -0.402 0.117 ----- -4.857 -1.020 -0.947 RESID 9 (L): 6.342 -0.561 ----- -0.591 -4.083 0.299 RESID 10 (V): 4.203 -0.549 ----- -0.361 -3.780 -0.037 RESID 11 (Y): 2.569 -0.755 ----- 0.454 -1.878 -0.349 RESID 12 (L): -1.915 0.062 ----- -1.672 -2.299 0.792 RESID 13 (N): 0.301 -0.061 ----- -2.091 -2.536 0.404 RESID 14 (V): 1.947 -0.210 ----- -0.721 -3.537 1.454 RESID 15 (M): -2.157 0.041 ----- -4.645 -3.141 0.686 RESID 16 (E): 0.902 0.208 ----- -3.124 -2.770 0.418 RESID 17 (L): 2.324 0.086 ----- -2.684 -3.545 0.470 RESID 18 (V): 0.375 -0.251 ----- -2.123 -2.397 1.215 RESID 19 (R): -0.100 -0.128 ----- -1.398 -2.884 0.119 RESID 20 (A): 2.058 -0.047 ----- -2.324 -3.534 0.846 RESID 21 (V): 0.306 -0.438 ----- 0.074 -4.401 0.463 RESID 22 (L): 3.773 -0.142 ----- -2.026 -3.244 0.378 RESID 23 (E): 0.739 -0.049 ----- -2.814 -3.061 0.149 RESID 24 (L): 6.361 -0.453 ----- -0.648 -3.236 -0.067 RESID 25 (K): -2.190 -0.235 ----- -2.530 -3.821 0.428 RESID 26 (N): -1.828 -0.028 ----- -3.373 -3.094 0.122 RESID 27 (E): -1.247 0.055 ----- -2.118 -2.615 0.448 RESID 28 (L): -1.729 0.056 ----- -2.537 -2.892 0.817 RESID 29 (S): -0.676 -0.257 ----- -0.585 -2.269 0.018 RESID 30 (Q): -1.870 0.015 ----- -3.674 -3.062 -0.256 RESID 31 (L): -0.405 0.068 ----- -2.687 -3.261 -0.094 RESID 32 (P): ----- 0.260 ----- -3.346 -3.474 ----- RESID 33 (P): ----- 0.070 ----- -5.225 -3.209 ----- RESID 34 (E): -1.712 -0.261 ----- -1.409 -3.928 0.735 RESID 35 (G): -0.083 ----- ----- -2.627 ----- 0.909 RESID 36 (Y): -0.913 -0.139 ----- -2.562 -3.784 0.502 RESID 37 (V): -3.474 0.126 ----- -3.598 -3.086 -0.320 RESID 38 (V): 2.890 -0.146 ----- -2.814 -2.320 -0.890 RESID 39 (V): -2.809 -0.085 ----- -3.142 -3.128 -0.496 RESID 40 (V): 0.411 -0.139 ----- -1.835 -2.023 -0.172 RESID 41 (K): 2.205 -0.026 ----- -2.885 -2.778 0.671 RESID 42 (N): 2.522 0.015 ----- -2.444 -3.404 -0.004 RESID 43 (V): 3.530 -0.675 ----- -0.982 -3.661 0.447 RESID 44 (G): -0.876 ----- ----- -0.969 ----- 0.483 RESID 45 (L): 3.507 -0.085 ----- -2.258 -3.157 -0.299 RESID 46 (T): 3.805 -0.218 ----- -1.782 -3.530 0.314 RESID 47 (L): 3.667 -0.015 ----- -3.206 -2.664 0.788 RESID 48 (R): 3.617 -0.107 ----- -1.695 -3.055 0.424 RESID 49 (K): 1.798 -0.196 ----- -1.363 -3.717 0.339 RESID 50 (L): 4.402 -0.490 ----- -1.665 -3.924 0.635 RESID 51 (I): -1.198 -0.269 ----- -3.830 -4.044 0.167 RESID 52 (G): 1.292 ----- ----- -1.586 ----- -0.521 RESID 53 (S): 1.011 -0.266 ----- -1.777 -4.251 0.069 RESID 54 (V): 2.286 -0.578 ----- -0.193 -3.256 0.345 RESID 55 (D): 3.427 -0.050 ----- -1.957 -4.340 0.757 RESID 56 (D): -3.100 -0.162 ----- -2.692 -3.040 -0.573 RESID 57 (L): 0.858 -0.205 ----- -1.552 -1.898 0.188 RESID 58 (L): -4.339 -0.233 ----- -3.963 -2.194 0.449 RESID 59 (P): ----- -0.047 ----- -1.343 -2.710 ----- RESID 60 (S): -3.254 -0.185 ----- -0.546 -3.248 0.214 RESID 61 (L): 3.990 -0.243 ----- -2.159 -4.439 0.492 RESID 62 (P): ----- -0.654 ----- -1.106 -4.432 ----- RESID 63 (S): ----- 0.245 ----- -5.054 -2.735 -0.584 RESID 64 (S): -0.345 0.047 ----- -2.817 -3.466 0.307 RESID 65 (S): 4.297 -0.087 ----- -1.290 -3.378 0.027 RESID 66 (R): -3.325 -0.215 ----- -2.990 -3.501 -0.534 RESID 67 (T): 0.571 -0.044 ----- -2.907 -2.800 0.119 RESID 68 (E): 1.639 0.006 ----- -2.695 -2.843 0.582 RESID 69 (I): -0.514 -0.205 ----- -3.405 -3.247 -0.664 RESID 70 (E): 2.330 0.474 ----- -2.866 -2.899 0.769 RESID 71 (G): 1.715 ----- ----- -1.619 ----- 0.134 RESID 72 (T): 2.026 -0.243 ----- -1.334 -3.684 0.095 RESID 73 (Q): 1.489 -0.357 ----- -0.146 -0.854 -0.200 RESID 74 (K): 0.310 -0.265 ----- -1.088 -3.015 -0.214 RESID 75 (L): 3.158 -0.313 ----- -2.031 -2.724 0.239 RESID 76 (L): -1.851 -0.170 ----- -2.233 -3.281 -0.242 RESID 77 (N): 1.411 -0.262 ----- -0.669 -3.567 -0.091 RESID 78 (K): 5.137 -0.416 ----- -0.043 -4.445 -0.013 RESID 79 (D): 1.075 -0.114 ----- -3.908 -5.092 1.136 RESID 80 (L): 9.120 -0.541 ----- -0.774 -2.803 0.819 RESID 81 (A): -2.209 0.057 ----- -2.915 -3.747 -0.505 RESID 82 (E): 1.214 0.155 ----- -2.593 -3.235 0.315 RESID 83 (L): -0.559 -0.145 ----- -1.964 -3.273 0.192 RESID 84 (I): 1.072 0.061 ----- -3.240 -2.736 0.014 RESID 85 (N): 1.554 0.052 ----- -2.064 -2.923 0.381 RESID 86 (K): -0.454 -0.213 ----- -2.318 -4.267 0.932 RESID 87 (M): 3.380 0.156 ----- -1.879 -2.678 0.865 RESID 88 (R): 1.790 0.067 ----- -2.554 -3.071 0.495 RESID 89 (L): 2.300 -0.290 ----- -0.582 -3.183 0.203 RESID 90 (A): 0.752 -0.113 ----- -2.061 -4.562 0.661 RESID 91 (Q): -0.176 -0.042 ----- -1.412 -2.549 0.501 RESID 92 (Q): -1.773 -0.020 ----- -1.512 -3.371 0.283 RESID 93 (N): -7.062 0.224 ----- -2.695 -1.558 -0.849 RESID 94 (A): -1.245 -0.247 ----- -0.114 -4.173 -0.315 RESID 95 (V): -5.025 -0.063 ----- -3.817 -3.152 -0.363 RESID 96 (T): -2.432 0.060 ----- -2.953 -0.824 -0.095 RESID 98 (L): 2.807 -0.168 ----- -2.737 -2.592 -0.328 RESID 99 (S): 0.961 -0.364 ----- -1.868 -2.815 -0.412 RESID 100 (E): 0.381 -0.242 ----- -2.089 -3.513 -0.004 RESID 101 (E): 1.139 -0.040 ----- -2.969 -3.518 -0.189 RESID 102 (A): 0.526 -0.006 ----- -2.611 -3.152 0.567 RESID 103 (K): -0.073 -0.238 ----- -2.039 -3.229 0.421 RESID 104 (R): 1.214 -0.063 ----- -1.957 -3.034 0.581 RESID 105 (Q): 0.169 -0.016 ----- -1.745 -2.895 0.392 RESID 106 (M): -0.040 -0.286 ----- -2.310 -2.894 0.229 RESID 107 (L): 2.071 -0.114 ----- -2.457 -4.031 0.664 RESID 108 (T): 3.983 -0.051 ----- -2.839 -2.806 0.865 RESID 109 (A): 0.801 -0.110 ----- -2.104 -3.803 0.337 RESID 110 (S): 0.938 0.073 ----- -2.725 -3.568 0.723 RESID 111 (H): 2.945 0.073 ----- -2.057 -2.991 0.107 RESID 112 (T): 0.263 -0.175 ----- -2.865 -2.249 0.743 RESID 113 (L): 0.565 -0.043 ----- -1.436 -2.328 -0.858 RESID 114 (A): 0.186 -0.407 ----- -1.109 -4.648 0.041 RESID 115 (V): 1.444 -0.215 ----- -1.549 -2.391 -0.292 RESID 116 (D): 2.268 -0.084 ----- -1.506 -5.785 0.881 RESID 117 (A): 2.401 -0.371 ----- -1.570 -4.152 0.579 RESID 118 (K): -1.339 -0.129 ----- -3.070 -4.085 -0.157 RESID 119 (N): 1.269 0.118 ----- -2.861 -3.825 0.307 RESID 120 (L): 3.013 -0.081 ----- -1.669 -4.444 0.499 RESID 121 (L): 0.340 -0.092 ----- -2.608 -3.198 0.117 RESID 122 (D): 0.137 -0.122 ----- -1.701 -3.832 0.649 RESID 123 (A): -0.615 0.062 ----- -2.931 -3.374 0.843 RESID 124 (V): 3.393 -0.278 ----- -0.119 -2.986 0.425 RESID 125 (D): 1.471 0.116 ----- -2.647 -3.738 1.526 RESID 126 (Q): -0.468 0.061 ----- -3.074 -2.597 0.527 RESID 127 (A): 0.519 0.188 ----- -3.067 -1.053 0.348 RESID 128 (K): 0.349 -0.291 ----- -1.985 -2.536 0.742 RESID 129 (V): 0.597 -0.193 ----- -1.248 -3.448 -0.092 RESID 130 (L): 0.877 -0.180 ----- -1.887 -2.360 -0.535 RESID 131 (A): -0.904 -0.036 ----- -4.230 -3.032 -0.171 RESID 132 (N): -1.546 0.140 ----- -3.938 -2.377 -0.303 RESID 133 (L): 1.686 0.176 ----- -3.963 -2.385 0.540 RESID 134 (A): 3.623 -0.069 ----- -1.839 -2.071 0.315 DATA CS_STAT_INFO N RMS: 2.521 ppm Count: 127 Average Difference: -0.667 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 136 Average Difference: 0.128 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.471 ppm Count: 132 Average Difference: 2.196 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 3.277 ppm Count: 128 Average Difference: 3.175 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 128 Average Difference: -0.222 +/- 0.481 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 120.647 -3.016 RESID 2 (N): HA 4.616 4.616 4.845 -0.229 RESID 2 (N): CA 50.034 50.034 52.723 -2.689 RESID 2 (N): CB 35.343 35.343 39.224 -3.881 RESID 2 (N): H 8.308 8.308 8.474 -0.166 RESID 3 (L): N 122.294 122.294 122.959 -0.665 RESID 3 (L): HA 4.243 4.243 4.365 -0.122 RESID 3 (L): CA 51.936 51.936 54.428 -2.492 RESID 3 (L): CB 39.287 39.287 40.713 -1.426 RESID 3 (L): H 7.915 7.915 7.587 0.328 RESID 4 (D): N 121.420 121.420 120.106 1.314 RESID 4 (D): HA 4.475 4.475 4.270 0.205 RESID 4 (D): CA 51.150 51.150 54.773 -3.623 RESID 4 (D): CB 37.933 37.933 41.090 -3.157 RESID 4 (D): H 8.397 8.397 8.431 -0.034 RESID 5 (R): N 122.334 122.334 119.463 2.871 RESID 5 (R): HA 4.228 4.228 4.315 -0.087 RESID 5 (R): CA 51.530 51.530 56.263 -4.732 RESID 5 (R): CB 27.182 27.182 29.334 -2.152 RESID 5 (R): H 8.471 8.471 8.136 0.335 RESID 6 (T): N 116.759 116.759 117.641 -0.882 RESID 6 (T): HA 3.835 3.835 4.494 -0.659 RESID 6 (T): CA 62.418 62.418 61.243 1.175 RESID 6 (T): CB 65.684 65.684 71.105 -5.421 RESID 6 (T): H 8.228 8.228 7.886 0.342 RESID 7 (D): N 120.457 120.457 119.713 0.744 RESID 7 (D): HA 4.553 4.553 4.337 0.216 RESID 7 (D): CA 51.185 51.185 55.124 -3.939 RESID 7 (D): CB 37.478 37.478 40.234 -2.756 RESID 7 (D): H 8.555 8.555 8.383 0.172 RESID 8 (D): N 118.958 118.958 118.468 0.490 RESID 8 (D): HA 4.628 4.628 4.683 -0.055 RESID 8 (D): CA 49.884 49.884 53.432 -3.548 RESID 8 (D): CB 38.699 38.699 39.918 -1.219 RESID 8 (D): H 7.392 7.392 8.369 -0.977 RESID 9 (L): N 125.523 125.523 120.725 4.798 RESID 9 (L): HA 4.092 4.092 4.777 -0.685 RESID 9 (L): CA 54.660 54.660 55.257 -0.597 RESID 9 (L): CB 38.837 38.837 41.817 -2.980 RESID 9 (L): H 8.281 8.281 7.723 0.558 RESID 10 (V): N 119.407 119.407 118.716 0.691 RESID 10 (V): HA 3.628 3.628 4.076 -0.448 RESID 10 (V): CA 63.749 63.749 64.316 -0.567 RESID 10 (V): CB 27.961 27.961 32.154 -4.193 RESID 10 (V): H 7.782 7.782 7.658 0.124 RESID 11 (Y): N 119.726 119.726 121.172 -1.446 RESID 11 (Y): HA 3.833 3.833 4.467 -0.634 RESID 11 (Y): CA 58.909 58.909 60.473 -1.564 RESID 11 (Y): CB 35.533 35.533 38.697 -3.164 RESID 11 (Y): H 7.886 7.886 7.622 0.264 RESID 12 (L): N 118.175 118.175 119.227 -1.052 RESID 12 (L): HA 3.760 3.760 3.443 0.317 RESID 12 (L): CA 55.180 55.180 57.631 -2.451 RESID 12 (L): CB 38.927 38.927 41.351 -2.424 RESID 12 (L): H 8.324 8.324 8.528 -0.204 RESID 13 (N): N 117.097 117.097 116.507 0.590 RESID 13 (N): HA 4.527 4.527 4.567 -0.040 RESID 13 (N): CA 52.950 52.950 55.547 -2.597 RESID 13 (N): CB 35.906 35.906 38.638 -2.732 RESID 13 (N): H 8.193 8.193 7.747 0.446 RESID 14 (V): N 123.078 123.078 121.779 1.299 RESID 14 (V): HA 3.480 3.480 3.479 0.001 RESID 14 (V): CA 65.015 65.015 66.932 -1.917 RESID 14 (V): CB 28.303 28.303 31.848 -3.545 RESID 14 (V): H 8.757 8.757 7.355 1.402 RESID 15 (M): N 116.703 116.703 118.877 -2.174 RESID 15 (M): HA 4.231 4.231 3.960 0.271 RESID 15 (M): CA 53.872 53.872 59.371 -5.499 RESID 15 (M): CB 29.138 29.138 32.170 -3.032 RESID 15 (M): H 8.269 8.269 8.270 -0.001 RESID 16 (E): N 120.646 120.646 119.178 1.468 RESID 16 (E): HA 4.117 4.117 3.902 0.215 RESID 16 (E): CA 56.211 56.211 59.286 -3.075 RESID 16 (E): CB 26.381 26.381 29.209 -2.828 RESID 16 (E): H 8.063 8.063 8.077 -0.014 RESID 17 (L): N 122.872 122.872 121.742 1.130 RESID 17 (L): HA 4.120 4.120 4.122 -0.002 RESID 17 (L): CA 55.203 55.203 57.677 -2.474 RESID 17 (L): CB 38.680 38.680 41.743 -3.063 RESID 17 (L): H 7.907 7.907 7.697 0.210 RESID 18 (V): N 119.138 119.138 116.199 2.939 RESID 18 (V): HA 3.346 3.346 3.710 -0.364 RESID 18 (V): CA 64.344 64.344 65.129 -0.785 RESID 18 (V): CB 28.696 28.696 31.278 -2.582 RESID 18 (V): H 8.691 8.691 7.999 0.692 RESID 19 (R): N 119.083 119.083 118.278 0.805 RESID 19 (R): HA 3.946 3.946 4.262 -0.316 RESID 19 (R): CA 56.997 56.997 57.893 -0.896 RESID 19 (R): CB 26.827 26.827 30.715 -3.888 RESID 19 (R): H 8.109 8.109 7.413 0.696 RESID 20 (A): N 121.844 121.844 122.605 -0.761 RESID 20 (A): HA 4.161 4.161 4.132 0.029 RESID 20 (A): CA 52.099 52.099 54.998 -2.900 RESID 20 (A): CB 15.068 15.068 18.367 -3.300 RESID 20 (A): H 8.101 8.101 8.290 -0.189 RESID 21 (V): N 117.623 117.623 116.855 0.768 RESID 21 (V): HA 3.632 3.632 3.942 -0.310 RESID 21 (V): CA 63.618 63.618 63.491 0.127 RESID 21 (V): CB 28.548 28.548 31.426 -2.878 RESID 21 (V): H 8.313 8.313 7.709 0.604 RESID 22 (L): N 122.709 122.709 119.637 3.072 RESID 22 (L): HA 4.074 4.074 4.119 -0.045 RESID 22 (L): CA 55.019 55.019 56.489 -1.470 RESID 22 (L): CB 38.302 38.302 42.017 -3.715 RESID 22 (L): H 8.346 8.346 7.889 0.457 RESID 23 (E): N 119.283 119.283 117.962 1.321 RESID 23 (E): HA 4.124 4.124 4.121 0.003 RESID 23 (E): CA 55.981 55.981 58.708 -2.727 RESID 23 (E): CB 26.182 26.182 29.309 -3.127 RESID 23 (E): H 8.069 8.069 7.859 0.210 RESID 24 (L): N 120.064 120.064 117.305 2.759 RESID 24 (L): HA 3.980 3.980 4.469 -0.489 RESID 24 (L): CA 55.463 55.463 57.472 -2.009 RESID 24 (L): CB 38.323 38.323 40.925 -2.602 RESID 24 (L): H 7.609 7.609 7.355 0.254 RESID 25 (K): N 116.908 116.908 116.152 0.756 RESID 25 (K): HA 3.818 3.818 4.131 -0.313 RESID 25 (K): CA 56.786 56.786 58.912 -2.126 RESID 25 (K): CB 28.943 28.943 31.913 -2.970 RESID 25 (K): H 7.857 7.857 7.762 0.095 RESID 26 (N): N 116.447 116.447 114.996 1.451 RESID 26 (N): HA 4.536 4.536 4.922 -0.386 RESID 26 (N): CA 52.176 52.176 54.089 -1.913 RESID 26 (N): CB 35.530 35.530 40.000 -4.470 RESID 26 (N): H 7.961 7.961 7.777 0.184 RESID 27 (E): N 118.235 118.235 120.878 -2.643 RESID 27 (E): HA 4.380 4.380 4.339 0.041 RESID 27 (E): CA 54.473 54.473 57.360 -2.887 RESID 27 (E): CB 26.635 26.635 29.531 -2.896 RESID 27 (E): H 8.197 8.197 7.762 0.435 RESID 28 (L): N 119.309 119.309 120.983 -1.674 RESID 28 (L): HA 3.983 3.983 4.068 -0.085 RESID 28 (L): CA 55.210 55.210 57.710 -2.500 RESID 28 (L): CB 38.680 38.680 42.003 -3.323 RESID 28 (L): H 8.056 8.056 7.805 0.251 RESID 29 (S): N 111.270 111.270 109.820 1.450 RESID 29 (S): HA 4.258 4.258 4.566 -0.308 RESID 29 (S): CA 57.830 57.830 57.968 -0.137 RESID 29 (S): CB 60.019 60.019 62.339 -2.320 RESID 29 (S): H 8.075 8.075 8.007 0.068 RESID 30 (Q): N 117.929 117.929 119.445 -1.516 RESID 30 (Q): HA 4.539 4.539 4.468 0.071 RESID 30 (Q): CA 52.480 52.480 56.434 -3.954 RESID 30 (Q): CB 27.102 27.102 31.457 -4.356 RESID 30 (Q): H 7.795 7.795 7.640 0.155 RESID 31 (L): N 122.454 122.454 121.585 0.869 RESID 31 (L): HA 4.664 4.664 4.911 -0.247 RESID 31 (L): CA 50.165 50.165 52.238 -2.073 RESID 31 (L): CB 38.701 38.701 43.128 -4.427 RESID 31 (L): H 7.644 7.644 7.590 0.054 RESID 32 (P): HA 4.862 4.862 4.705 0.157 RESID 32 (P): CA 58.335 58.335 61.481 -3.146 RESID 32 (P): CB 27.508 27.508 31.310 -3.802 RESID 33 (P): HA 4.500 4.500 4.242 0.258 RESID 33 (P): CA 59.699 59.699 65.372 -5.673 RESID 33 (P): CB 28.911 28.911 32.188 -3.277 RESID 34 (E): N 116.183 116.183 119.966 -3.783 RESID 34 (E): HA 4.029 4.029 4.113 -0.084 RESID 34 (E): CA 55.817 55.817 59.838 -4.021 RESID 34 (E): CB 25.254 25.254 29.228 -3.974 RESID 34 (E): H 9.120 9.120 8.660 0.460 RESID 35 (G): N 107.066 107.066 106.564 0.502 RESID 35 (G): CA 42.921 42.921 46.861 -3.940 RESID 35 (G): H 8.314 8.314 8.575 -0.261 RESID 36 (Y): N 119.346 119.346 121.987 -2.641 RESID 36 (Y): HA 4.303 4.303 4.133 0.170 RESID 36 (Y): CA 55.672 55.672 61.522 -5.850 RESID 36 (Y): CB 34.367 34.367 38.442 -4.075 RESID 36 (Y): H 7.781 7.781 7.511 0.270 RESID 37 (V): N 116.348 116.348 117.891 -1.543 RESID 37 (V): HA 3.827 3.827 3.854 -0.027 RESID 37 (V): CA 62.520 62.520 65.148 -2.628 RESID 37 (V): CB 28.643 28.643 31.194 -2.550 RESID 37 (V): H 7.378 7.378 7.867 -0.489 RESID 38 (V): N 119.494 119.494 116.291 3.203 RESID 38 (V): HA 3.666 3.666 3.970 -0.304 RESID 38 (V): CA 62.989 62.989 64.777 -1.788 RESID 38 (V): CB 28.817 28.817 32.223 -3.406 RESID 38 (V): H 7.200 7.200 7.661 -0.461 RESID 39 (V): N 117.094 117.094 120.416 -3.322 RESID 39 (V): HA 3.965 3.965 3.775 0.190 RESID 39 (V): CA 62.333 62.333 65.782 -3.449 RESID 39 (V): CB 28.518 28.518 31.981 -3.463 RESID 39 (V): H 7.163 7.163 7.498 -0.335 RESID 40 (V): N 119.702 119.702 119.538 0.164 RESID 40 (V): HA 3.534 3.534 3.535 -0.001 RESID 40 (V): CA 63.920 63.920 66.677 -2.757 RESID 40 (V): CB 28.382 28.382 30.755 -2.373 RESID 40 (V): H 7.949 7.949 8.506 -0.557 RESID 41 (K): N 122.322 122.322 120.214 2.108 RESID 41 (K): HA 4.047 4.047 3.990 0.057 RESID 41 (K): CA 56.827 56.827 60.125 -3.298 RESID 41 (K): CB 29.100 29.100 32.066 -2.966 RESID 41 (K): H 8.244 8.244 8.258 -0.014 RESID 42 (N): N 118.585 118.585 115.477 3.108 RESID 42 (N): HA 4.574 4.574 4.505 0.069 RESID 42 (N): CA 53.248 53.248 55.497 -2.249 RESID 42 (N): CB 34.435 34.435 37.566 -3.131 RESID 42 (N): H 7.982 7.982 7.754 0.228 RESID 43 (V): N 122.328 122.328 116.726 5.602 RESID 43 (V): HA 3.524 3.524 3.953 -0.429 RESID 43 (V): CA 64.049 64.049 65.037 -0.988 RESID 43 (V): CB 28.236 28.236 31.722 -3.486 RESID 43 (V): H 8.213 8.213 7.713 0.500 RESID 44 (G): N 106.414 106.414 106.259 0.155 RESID 44 (G): CA 44.807 44.807 45.429 -0.622 RESID 44 (G): H 8.349 8.349 7.556 0.793 RESID 45 (L): N 123.430 123.430 120.071 3.359 RESID 45 (L): HA 4.131 4.131 4.388 -0.257 RESID 45 (L): CA 54.728 54.728 56.390 -1.662 RESID 45 (L): CB 38.718 38.718 42.068 -3.350 RESID 45 (L): H 8.203 8.203 8.179 0.024 RESID 46 (T): N 117.096 117.096 114.502 2.594 RESID 46 (T): HA 3.862 3.862 4.084 -0.222 RESID 46 (T): CA 63.646 63.646 66.245 -2.599 RESID 46 (T): CB 65.380 65.380 68.692 -3.312 RESID 46 (T): H 8.098 8.098 7.827 0.271 RESID 47 (L): N 123.627 123.627 119.510 4.117 RESID 47 (L): HA 4.059 4.059 4.041 0.018 RESID 47 (L): CA 55.041 55.041 58.355 -3.314 RESID 47 (L): CB 38.072 38.072 40.632 -2.560 RESID 47 (L): H 8.665 8.665 7.966 0.699 RESID 48 (R): N 119.322 119.322 114.602 4.720 RESID 48 (R): HA 3.937 3.937 4.133 -0.196 RESID 48 (R): CA 56.798 56.798 58.333 -1.535 RESID 48 (R): CB 26.781 26.781 29.722 -2.941 RESID 48 (R): H 8.123 8.123 7.714 0.409 RESID 49 (K): N 120.295 120.295 117.584 2.711 RESID 49 (K): HA 4.049 4.049 4.281 -0.232 RESID 49 (K): CA 56.712 56.712 58.134 -1.422 RESID 49 (K): CB 29.249 29.249 33.479 -4.230 RESID 49 (K): H 7.685 7.685 7.457 0.228 RESID 50 (L): N 121.345 121.345 117.262 4.083 RESID 50 (L): HA 4.074 4.074 4.555 -0.481 RESID 50 (L): CA 55.024 55.024 56.501 -1.476 RESID 50 (L): CB 38.309 38.309 42.253 -3.944 RESID 50 (L): H 8.157 8.157 7.670 0.487 RESID 51 (I): N 120.276 120.276 121.257 -0.981 RESID 51 (I): HA 3.418 3.418 3.642 -0.224 RESID 51 (I): CA 61.865 61.865 65.618 -3.753 RESID 51 (I): CB 33.184 33.184 37.621 -4.437 RESID 51 (I): H 8.981 8.981 8.708 0.273 RESID 52 (G): N 106.021 106.021 105.159 0.862 RESID 52 (G): CA 44.625 44.625 46.828 -2.203 RESID 52 (G): H 8.136 8.136 8.567 -0.431 RESID 53 (S): N 116.896 116.896 117.630 -0.734 RESID 53 (S): HA 4.348 4.348 4.282 0.066 RESID 53 (S): CA 58.386 58.386 61.244 -2.858 RESID 53 (S): CB 59.840 59.840 63.270 -3.430 RESID 53 (S): H 8.113 8.113 7.945 0.168 RESID 54 (V): N 123.810 123.810 119.391 4.419 RESID 54 (V): HA 3.622 3.622 3.908 -0.286 RESID 54 (V): CA 63.551 63.551 65.115 -1.564 RESID 54 (V): CB 28.573 28.573 31.650 -3.077 RESID 54 (V): H 7.789 7.789 7.289 0.500 RESID 55 (D): N 122.514 122.514 119.821 2.693 RESID 55 (D): HA 4.433 4.433 4.490 -0.057 RESID 55 (D): CA 55.059 55.059 56.879 -1.820 RESID 55 (D): CB 36.787 36.787 41.006 -4.219 RESID 55 (D): H 8.626 8.626 7.784 0.842 RESID 56 (D): N 116.790 116.790 121.616 -4.826 RESID 56 (D): HA 4.374 4.374 4.425 -0.051 RESID 56 (D): CA 53.527 53.527 56.701 -3.174 RESID 56 (D): CB 37.783 37.783 41.113 -3.330 RESID 56 (D): H 7.736 7.736 7.876 -0.140 RESID 57 (L): N 118.956 118.956 117.212 1.744 RESID 57 (L): HA 4.363 4.363 4.548 -0.185 RESID 57 (L): CA 52.545 52.545 53.915 -1.370 RESID 57 (L): CB 40.602 40.602 42.437 -1.835 RESID 57 (L): H 7.358 7.358 7.405 -0.047 RESID 58 (L): N 119.411 119.411 124.095 -4.684 RESID 58 (L): HA 3.890 3.890 4.139 -0.249 RESID 58 (L): CA 57.257 57.257 60.543 -3.286 RESID 58 (L): CB 37.501 37.501 39.955 -2.454 RESID 58 (L): H 7.842 7.842 7.587 0.255 RESID 59 (P): HA 4.330 4.330 4.356 -0.026 RESID 59 (P): CA 62.566 62.566 63.752 -1.186 RESID 59 (P): CB 28.343 28.343 30.983 -2.640 RESID 60 (S): N 110.513 110.513 113.704 -3.191 RESID 60 (S): HA 4.350 4.350 4.532 -0.182 RESID 60 (S): CA 58.446 58.446 58.088 0.358 RESID 60 (S): CB 61.153 61.153 63.449 -2.296 RESID 60 (S): H 8.117 8.117 7.775 0.342 RESID 61 (L): N 122.023 122.023 121.457 0.566 RESID 61 (L): HA 4.683 4.683 4.695 -0.012 RESID 61 (L): CA 49.389 49.389 52.380 -2.990 RESID 61 (L): CB 37.633 37.633 41.649 -4.016 RESID 61 (L): H 7.802 7.802 7.185 0.617 RESID 62 (P): HA 4.008 4.008 4.566 -0.558 RESID 62 (P): CA 61.194 61.194 62.174 -0.980 RESID 62 (P): CB 28.385 28.385 32.427 -4.042 RESID 63 (S): HA 4.416 4.416 4.515 -0.099 RESID 63 (S): CA 56.891 56.891 59.437 -2.546 RESID 63 (S): CB 59.896 59.896 61.969 -2.073 RESID 63 (S): H 7.985 7.985 8.537 -0.552 RESID 64 (S): N 115.279 115.279 117.399 -2.120 RESID 64 (S): HA 4.255 4.255 4.519 -0.264 RESID 64 (S): CA 57.906 57.906 59.415 -1.509 RESID 64 (S): CB 59.627 59.627 63.483 -3.856 RESID 64 (S): H 8.550 8.550 8.211 0.339 RESID 65 (S): N 117.829 117.829 118.313 -0.484 RESID 65 (S): HA 4.541 4.541 4.510 0.031 RESID 65 (S): CA 57.789 57.789 60.968 -3.179 RESID 65 (S): CB 61.171 61.171 63.551 -2.380 RESID 65 (S): H 7.510 7.510 8.265 -0.755 RESID 66 (R): N 120.276 120.276 122.936 -2.660 RESID 66 (R): HA 3.742 3.742 4.015 -0.273 RESID 66 (R): CA 57.510 57.510 60.421 -2.911 RESID 66 (R): CB 26.890 26.890 30.121 -3.231 RESID 66 (R): H 7.804 7.804 7.408 0.396 RESID 67 (T): N 113.506 113.506 111.207 2.299 RESID 67 (T): HA 3.974 3.974 4.088 -0.114 RESID 67 (T): CA 63.482 63.482 65.266 -1.784 RESID 67 (T): CB 65.385 65.385 67.533 -2.148 RESID 67 (T): H 7.995 7.995 8.528 -0.533 RESID 68 (E): N 122.251 122.251 120.891 1.360 RESID 68 (E): HA 4.121 4.121 4.164 -0.043 RESID 68 (E): CA 56.197 56.197 58.139 -1.942 RESID 68 (E): CB 26.520 26.520 29.222 -2.702 RESID 68 (E): H 7.907 7.907 7.631 0.276 RESID 69 (I): N 121.022 121.022 121.124 -0.102 RESID 69 (I): HA 3.493 3.493 3.733 -0.240 RESID 69 (I): CA 62.668 62.668 65.797 -3.129 RESID 69 (I): CB 34.837 34.837 38.164 -3.327 RESID 69 (I): H 7.907 7.907 7.883 0.024 RESID 70 (E): N 120.946 120.946 119.625 1.321 RESID 70 (E): HA 4.498 4.498 3.966 0.532 RESID 70 (E): CA 56.082 56.082 59.071 -2.989 RESID 70 (E): CB 26.601 26.601 29.657 -3.056 RESID 70 (E): H 8.932 8.932 8.244 0.688 RESID 71 (G): N 106.288 106.288 102.775 3.513 RESID 71 (G): CA 44.197 44.197 45.370 -1.173 RESID 71 (G): H 8.049 8.049 7.359 0.690 RESID 72 (T): N 119.521 119.521 118.172 1.349 RESID 72 (T): HA 4.106 4.106 4.475 -0.369 RESID 72 (T): CA 63.268 63.268 64.667 -1.399 RESID 72 (T): CB 65.029 65.029 69.309 -4.280 RESID 72 (T): H 7.943 7.943 7.792 0.151 RESID 73 (Q): N 122.305 122.305 119.779 2.526 RESID 73 (Q): HA 3.773 3.773 4.057 -0.284 RESID 73 (Q): CA 57.686 57.686 58.386 -0.700 RESID 73 (Q): CB 27.041 27.041 28.078 -1.037 RESID 73 (Q): H 8.472 8.472 8.457 0.015 RESID 74 (K): N 117.470 117.470 117.610 -0.140 RESID 74 (K): HA 4.045 4.045 4.187 -0.142 RESID 74 (K): CA 56.876 56.876 58.513 -1.637 RESID 74 (K): CB 28.951 28.951 31.596 -2.645 RESID 74 (K): H 7.769 7.769 8.113 -0.344 RESID 75 (L): N 121.770 121.770 118.452 3.318 RESID 75 (L): HA 4.066 4.066 4.375 -0.309 RESID 75 (L): CA 54.945 54.945 56.951 -2.006 RESID 75 (L): CB 38.549 38.549 41.440 -2.890 RESID 75 (L): H 7.670 7.670 7.226 0.444 RESID 76 (L): N 118.590 118.590 120.425 -1.835 RESID 76 (L): HA 4.111 4.111 4.315 -0.204 RESID 76 (L): CA 55.200 55.200 57.298 -2.098 RESID 76 (L): CB 38.446 38.446 41.682 -3.236 RESID 76 (L): H 7.985 7.985 8.178 -0.193 RESID 77 (N): N 116.292 116.292 112.869 3.423 RESID 77 (N): HA 4.448 4.448 4.702 -0.254 RESID 77 (N): CA 53.609 53.609 54.292 -0.683 RESID 77 (N): CB 35.496 35.496 39.133 -3.637 RESID 77 (N): H 7.620 7.620 7.631 -0.011 RESID 78 (K): N 124.328 124.328 118.498 5.830 RESID 78 (K): HA 4.092 4.092 4.505 -0.413 RESID 78 (K): CA 56.706 56.706 57.541 -0.835 RESID 78 (K): CB 28.745 28.745 33.647 -4.902 RESID 78 (K): H 7.939 7.939 7.941 -0.002 RESID 79 (D): N 120.664 120.664 118.713 1.951 RESID 79 (D): HA 4.333 4.333 4.446 -0.113 RESID 79 (D): CA 52.584 52.584 56.549 -3.965 RESID 79 (D): CB 35.446 35.446 40.678 -5.232 RESID 79 (D): H 9.135 9.135 7.888 1.247 RESID 80 (L): N 122.863 122.863 113.061 9.802 RESID 80 (L): HA 4.065 4.065 4.655 -0.590 RESID 80 (L): CA 55.030 55.030 55.444 -0.414 RESID 80 (L): CB 37.735 37.735 40.635 -2.900 RESID 80 (L): H 8.397 8.397 7.570 0.827 RESID 81 (A): N 121.604 121.604 123.240 -1.636 RESID 81 (A): HA 4.027 4.027 4.022 0.005 RESID 81 (A): CA 52.448 52.448 55.208 -2.760 RESID 81 (A): CB 14.402 14.402 18.193 -3.791 RESID 81 (A): H 7.730 7.730 8.323 -0.593 RESID 82 (E): N 118.196 118.196 116.840 1.356 RESID 82 (E): HA 4.289 4.289 4.196 0.093 RESID 82 (E): CA 55.821 55.821 58.298 -2.477 RESID 82 (E): CB 26.299 26.299 29.465 -3.166 RESID 82 (E): H 8.223 8.223 7.937 0.286 RESID 83 (L): N 121.033 121.033 122.125 -1.092 RESID 83 (L): HA 3.955 3.955 4.181 -0.226 RESID 83 (L): CA 55.624 55.624 57.568 -1.944 RESID 83 (L): CB 38.483 38.483 41.782 -3.299 RESID 83 (L): H 7.905 7.905 7.732 0.173 RESID 84 (I): N 119.483 119.483 118.470 1.013 RESID 84 (I): HA 3.560 3.560 3.532 0.028 RESID 84 (I): CA 62.834 62.834 65.998 -3.164 RESID 84 (I): CB 34.702 34.702 37.429 -2.727 RESID 84 (I): H 8.534 8.534 8.518 0.016 RESID 85 (N): N 118.591 118.591 117.851 0.740 RESID 85 (N): HA 4.454 4.454 4.346 0.107 RESID 85 (N): CA 53.765 53.765 56.450 -2.685 RESID 85 (N): CB 35.462 35.462 38.333 -2.871 RESID 85 (N): H 8.154 8.154 7.830 0.324 RESID 86 (K): N 117.823 117.823 119.307 -1.484 RESID 86 (K): HA 4.097 4.097 4.115 -0.018 RESID 86 (K): CA 54.888 54.888 58.388 -3.500 RESID 86 (K): CB 28.268 28.268 32.345 -4.077 RESID 86 (K): H 8.533 8.533 7.987 0.546 RESID 87 (M): N 122.900 122.900 119.838 3.062 RESID 87 (M): HA 4.386 4.386 4.247 0.139 RESID 87 (M): CA 56.165 56.165 57.761 -1.595 RESID 87 (M): CB 29.519 29.519 32.200 -2.681 RESID 87 (M): H 8.739 8.739 7.835 0.904 RESID 88 (R): N 119.722 119.722 118.716 1.006 RESID 88 (R): HA 4.119 4.119 4.042 0.077 RESID 88 (R): CA 56.287 56.287 58.899 -2.612 RESID 88 (R): CB 26.511 26.511 29.597 -3.086 RESID 88 (R): H 8.291 8.291 7.949 0.342 RESID 89 (L): N 119.699 119.699 118.950 0.749 RESID 89 (L): HA 4.072 4.072 4.197 -0.125 RESID 89 (L): CA 54.821 54.821 56.457 -1.636 RESID 89 (L): CB 38.657 38.657 41.567 -2.910 RESID 89 (L): H 7.754 7.754 7.579 0.175 RESID 90 (A): N 122.323 122.323 121.608 0.715 RESID 90 (A): HA 4.035 4.035 4.035 0.000 RESID 90 (A): CA 52.219 52.219 54.500 -2.281 RESID 90 (A): CB 14.806 14.806 19.099 -4.293 RESID 90 (A): H 8.146 8.146 7.620 0.526 RESID 91 (Q): N 116.848 116.848 116.913 -0.065 RESID 91 (Q): HA 3.996 3.996 3.958 0.038 RESID 91 (Q): CA 55.339 55.339 57.103 -1.764 RESID 91 (Q): CB 26.112 26.112 28.383 -2.271 RESID 91 (Q): H 8.235 8.235 7.612 0.623 RESID 92 (Q): N 118.019 118.019 120.009 -1.990 RESID 92 (Q): HA 4.135 4.135 4.121 0.014 RESID 92 (Q): CA 54.773 54.773 56.042 -1.269 RESID 92 (Q): CB 26.012 26.012 29.463 -3.451 RESID 92 (Q): H 8.045 8.045 7.651 0.394 RESID 93 (N): N 115.968 115.968 121.961 -5.993 RESID 93 (N): HA 4.807 4.807 4.525 0.282 RESID 93 (N): CA 50.779 50.779 53.756 -2.977 RESID 93 (N): CB 35.656 35.656 37.561 -1.905 RESID 93 (N): H 7.823 7.823 8.655 -0.832 RESID 94 (A): N 123.239 123.239 127.081 -3.842 RESID 94 (A): HA 4.288 4.288 4.597 -0.309 RESID 94 (A): CA 51.725 51.725 50.928 0.797 RESID 94 (A): CB 16.092 16.092 19.355 -3.263 RESID 94 (A): H 7.645 7.645 7.867 -0.222 RESID 95 (V): N 111.959 111.959 121.662 -9.703 RESID 95 (V): HA 4.453 4.453 3.755 0.698 RESID 95 (V): CA 58.251 58.251 63.322 -5.071 RESID 95 (V): CB 28.512 28.512 31.516 -3.004 RESID 95 (V): H 7.891 7.891 8.534 -0.643 RESID 96 (T): N 113.698 113.698 115.126 -1.428 RESID 96 (T): HA 4.631 4.631 4.242 0.389 RESID 96 (T): CA 58.630 58.630 63.197 -4.566 RESID 96 (T): CB 68.174 68.174 69.919 -1.745 RESID 96 (T): H 7.773 7.773 7.499 0.274 RESID 98 (L): N 122.520 122.520 123.695 -1.175 RESID 98 (L): HA 4.509 4.509 4.033 0.476 RESID 98 (L): CA 51.924 51.924 56.984 -5.060 RESID 98 (L): CB 39.400 39.400 41.649 -2.249 RESID 98 (L): H 7.929 7.929 8.117 -0.188 RESID 99 (S): N 116.908 116.908 115.167 1.741 RESID 99 (S): HA 4.063 4.063 3.939 0.124 RESID 99 (S): CA 57.959 57.959 62.126 -4.167 RESID 99 (S): CB 60.553 60.553 62.935 -2.382 RESID 99 (S): H 7.890 7.890 8.071 -0.181 RESID 100 (E): N 120.438 120.438 119.734 0.704 RESID 100 (E): HA 4.048 4.048 3.998 0.050 RESID 100 (E): CA 56.661 56.661 59.260 -2.599 RESID 100 (E): CB 26.074 26.074 29.264 -3.190 RESID 100 (E): H 8.483 8.483 7.770 0.713 RESID 101 (E): N 121.245 121.245 119.447 1.798 RESID 101 (E): HA 4.118 4.118 4.123 -0.005 RESID 101 (E): CA 56.036 56.036 58.862 -2.826 RESID 101 (E): CB 26.068 26.068 29.654 -3.586 RESID 101 (E): H 8.265 8.265 7.427 0.838 RESID 102 (A): N 121.752 121.752 121.772 -0.020 RESID 102 (A): HA 4.090 4.090 4.093 -0.003 RESID 102 (A): CA 52.069 52.069 54.724 -2.655 RESID 102 (A): CB 15.195 15.195 18.218 -3.022 RESID 102 (A): H 8.299 8.299 8.425 -0.126 RESID 103 (K): N 119.164 119.164 117.834 1.330 RESID 103 (K): HA 3.776 3.776 4.055 -0.279 RESID 103 (K): CA 57.444 57.444 58.794 -1.350 RESID 103 (K): CB 29.058 29.058 32.621 -3.563 RESID 103 (K): H 8.162 8.162 7.742 0.420 RESID 104 (R): N 119.658 119.658 116.793 2.865 RESID 104 (R): HA 3.938 3.938 4.385 -0.447 RESID 104 (R): CA 56.860 56.860 57.959 -1.099 RESID 104 (R): CB 26.574 26.574 30.190 -3.616 RESID 104 (R): H 8.124 8.124 7.443 0.681 RESID 105 (Q): N 118.041 118.041 119.471 -1.430 RESID 105 (Q): HA 4.119 4.119 4.161 -0.042 RESID 105 (Q): CA 56.087 56.087 58.241 -2.154 RESID 105 (Q): CB 25.114 25.114 28.401 -3.287 RESID 105 (Q): H 8.239 8.239 7.987 0.252 RESID 106 (M): N 120.652 120.652 116.560 4.092 RESID 106 (M): HA 3.874 3.874 4.316 -0.442 RESID 106 (M): CA 56.806 56.806 58.966 -2.160 RESID 106 (M): CB 29.684 29.684 32.258 -2.574 RESID 106 (M): H 8.018 8.018 7.478 0.540 RESID 107 (L): N 121.392 121.392 119.610 1.782 RESID 107 (L): HA 3.975 3.975 4.366 -0.391 RESID 107 (L): CA 55.240 55.240 57.213 -1.973 RESID 107 (L): CB 37.729 37.729 41.970 -4.241 RESID 107 (L): H 8.347 8.347 7.387 0.960 RESID 108 (T): N 118.592 118.592 115.058 3.534 RESID 108 (T): HA 4.001 4.001 4.175 -0.174 RESID 108 (T): CA 63.629 63.629 65.347 -1.718 RESID 108 (T): CB 65.560 65.560 68.900 -3.340 RESID 108 (T): H 8.554 8.554 7.525 1.029 RESID 109 (A): N 123.471 123.471 122.596 0.875 RESID 109 (A): HA 4.248 4.248 4.591 -0.343 RESID 109 (A): CA 51.865 51.865 53.190 -1.325 RESID 109 (A): CB 15.003 15.003 19.341 -4.338 RESID 109 (A): H 7.931 7.931 7.357 0.574 RESID 110 (S): N 116.087 116.087 115.857 0.230 RESID 110 (S): HA 4.048 4.048 4.127 -0.079 RESID 110 (S): CA 59.406 59.406 61.745 -2.339 RESID 110 (S): CB 59.468 59.468 63.044 -3.576 RESID 110 (S): H 8.362 8.362 7.515 0.847 RESID 111 (H): N 123.445 123.445 121.379 2.066 RESID 111 (H): HA 4.256 4.256 4.316 -0.060 RESID 111 (H): CA 57.122 57.122 58.680 -1.558 RESID 111 (H): CB 26.863 26.863 29.464 -2.601 RESID 111 (H): H 8.022 8.022 7.789 0.233 RESID 112 (T): N 115.601 115.601 114.842 0.759 RESID 112 (T): HA 3.674 3.674 4.082 -0.408 RESID 112 (T): CA 63.525 63.525 66.286 -2.761 RESID 112 (T): CB 66.081 66.081 68.433 -2.352 RESID 112 (T): H 8.185 8.185 8.210 -0.025 RESID 113 (L): N 119.695 119.695 120.264 -0.569 RESID 113 (L): HA 4.258 4.258 4.265 -0.007 RESID 113 (L): CA 55.454 55.454 57.393 -1.939 RESID 113 (L): CB 39.351 39.351 41.520 -2.169 RESID 113 (L): H 7.129 7.129 8.210 -1.081 RESID 114 (A): N 119.562 119.562 122.444 -2.882 RESID 114 (A): HA 3.835 3.835 4.290 -0.455 RESID 114 (A): CA 52.446 52.446 54.517 -2.071 RESID 114 (A): CB 15.110 15.110 19.158 -4.048 RESID 114 (A): H 7.474 7.474 7.879 -0.405 RESID 115 (V): N 120.076 120.076 118.419 1.657 RESID 115 (V): HA 3.420 3.420 3.666 -0.246 RESID 115 (V): CA 63.466 63.466 65.576 -2.110 RESID 115 (V): CB 28.592 28.592 31.003 -2.411 RESID 115 (V): H 8.088 8.088 8.717 -0.629 RESID 116 (D): N 120.644 120.644 118.605 2.039 RESID 116 (D): HA 4.535 4.535 4.431 0.104 RESID 116 (D): CA 54.112 54.112 57.120 -3.008 RESID 116 (D): CB 35.328 35.328 41.274 -5.946 RESID 116 (D): H 8.538 8.538 7.617 0.921 RESID 117 (A): N 124.024 124.024 122.457 1.567 RESID 117 (A): HA 3.957 3.957 4.074 -0.117 RESID 117 (A): CA 52.394 52.394 54.888 -2.494 RESID 117 (A): CB 15.116 15.116 18.418 -3.302 RESID 117 (A): H 8.441 8.441 7.556 0.885 RESID 118 (K): N 118.777 118.777 117.831 0.946 RESID 118 (K): HA 3.932 3.932 4.100 -0.168 RESID 118 (K): CA 56.394 56.394 59.088 -2.694 RESID 118 (K): CB 28.451 28.451 32.042 -3.591 RESID 118 (K): H 7.633 7.633 8.228 -0.595 RESID 119 (N): N 119.142 119.142 118.291 0.851 RESID 119 (N): HA 4.533 4.533 4.534 -0.001 RESID 119 (N): CA 52.995 52.995 55.357 -2.362 RESID 119 (N): CB 34.084 34.084 37.745 -3.661 RESID 119 (N): H 8.224 8.224 7.464 0.760 RESID 120 (L): N 123.090 123.090 122.045 1.045 RESID 120 (L): HA 4.117 4.117 4.366 -0.249 RESID 120 (L): CA 55.325 55.325 56.825 -1.500 RESID 120 (L): CB 37.463 37.463 41.230 -3.767 RESID 120 (L): H 8.112 8.112 7.860 0.252 RESID 121 (L): N 120.452 120.452 119.332 1.120 RESID 121 (L): HA 3.835 3.835 4.097 -0.262 RESID 121 (L): CA 55.202 55.202 57.713 -2.511 RESID 121 (L): CB 38.602 38.602 41.709 -3.107 RESID 121 (L): H 7.838 7.838 7.580 0.258 RESID 122 (D): N 117.456 117.456 118.419 -0.963 RESID 122 (D): HA 4.371 4.371 4.523 -0.152 RESID 122 (D): CA 54.605 54.605 56.647 -2.042 RESID 122 (D): CB 37.188 37.188 41.583 -4.394 RESID 122 (D): H 8.255 8.255 7.423 0.832 RESID 123 (A): N 122.347 122.347 122.652 -0.305 RESID 123 (A): HA 4.172 4.172 4.127 0.045 RESID 123 (A): CA 52.081 52.081 54.867 -2.787 RESID 123 (A): CB 15.170 15.170 18.601 -3.431 RESID 123 (A): H 7.954 7.954 7.661 0.293 RESID 124 (V): N 121.576 121.576 117.095 4.481 RESID 124 (V): HA 3.512 3.512 3.877 -0.365 RESID 124 (V): CA 64.113 64.113 65.033 -0.920 RESID 124 (V): CB 28.266 28.266 32.256 -3.990 RESID 124 (V): H 8.626 8.626 7.805 0.821 RESID 125 (D): N 121.207 121.207 119.880 1.327 RESID 125 (D): HA 4.315 4.315 4.377 -0.062 RESID 125 (D): CA 54.782 54.782 56.790 -2.008 RESID 125 (D): CB 36.847 36.847 40.920 -4.073 RESID 125 (D): H 9.157 9.157 7.918 1.239 RESID 126 (Q): N 117.824 117.824 116.826 0.998 RESID 126 (Q): HA 4.059 4.059 4.262 -0.203 RESID 126 (Q): CA 55.444 55.444 57.617 -2.172 RESID 126 (Q): CB 25.930 25.930 29.358 -3.428 RESID 126 (Q): H 8.124 8.124 7.557 0.567 RESID 127 (A): N 122.709 122.709 124.262 -1.553 RESID 127 (A): HA 4.160 4.160 3.997 0.163 RESID 127 (A): CA 52.033 52.033 55.188 -3.155 RESID 127 (A): CB 17.106 17.106 18.195 -1.089 RESID 127 (A): H 7.950 7.950 7.576 0.374 RESID 128 (K): N 117.083 117.083 117.509 -0.426 RESID 128 (K): HA 3.823 3.823 4.085 -0.262 RESID 128 (K): CA 56.968 56.968 58.708 -1.740 RESID 128 (K): CB 29.792 29.792 32.252 -2.460 RESID 128 (K): H 8.412 8.412 7.995 0.417 RESID 129 (V): N 119.512 119.512 118.395 1.117 RESID 129 (V): HA 3.763 3.763 4.000 -0.237 RESID 129 (V): CA 63.073 63.073 65.698 -2.625 RESID 129 (V): CB 28.644 28.644 31.885 -3.241 RESID 129 (V): H 7.685 7.685 7.280 0.405 RESID 130 (L): N 120.658 120.658 120.587 0.071 RESID 130 (L): HA 4.101 4.101 4.118 -0.017 RESID 130 (L): CA 54.457 54.457 57.202 -2.745 RESID 130 (L): CB 38.802 38.802 41.105 -2.304 RESID 130 (L): H 7.795 7.795 8.391 -0.596 RESID 131 (A): N 120.271 120.271 120.581 -0.310 RESID 131 (A): HA 4.237 4.237 4.209 0.028 RESID 131 (A): CA 50.207 50.207 54.523 -4.316 RESID 131 (A): CB 16.125 16.125 18.888 -2.763 RESID 131 (A): H 8.018 8.018 8.148 -0.130 RESID 132 (N): N 115.024 115.024 116.435 -1.411 RESID 132 (N): HA 4.612 4.612 4.895 -0.283 RESID 132 (N): CA 51.078 51.078 53.004 -1.926 RESID 132 (N): CB 35.462 35.462 38.845 -3.383 RESID 132 (N): H 7.831 7.831 7.808 0.023 RESID 133 (L): N 119.337 119.337 119.113 0.224 RESID 133 (L): HA 4.341 4.341 4.617 -0.276 RESID 133 (L): CA 52.302 52.302 55.438 -3.136 RESID 133 (L): CB 39.555 39.555 41.853 -2.299 RESID 133 (L): H 7.927 7.927 7.910 0.017 RESID 134 (A): N 123.399 123.399 122.193 1.206 RESID 134 (A): HA 4.318 4.318 4.234 0.084 RESID 134 (A): CA 49.341 49.341 52.444 -3.103 RESID 134 (A): CB 16.455 16.455 19.062 -2.607 RESID 134 (A): H 7.798 7.798 8.427 -0.629 N HA C CA CB H RESID 3 (L): -0.665 -0.122 ----- -2.492 -1.426 0.328 RESID 4 (D): 1.314 0.205 ----- -3.623 -3.157 -0.034 RESID 5 (R): 2.871 -0.087 ----- -4.732 -2.152 0.335 RESID 6 (T): -0.882 -0.659 ----- 1.175 -5.421 0.342 RESID 7 (D): 0.744 0.216 ----- -3.939 -2.756 0.172 RESID 8 (D): 0.490 -0.055 ----- -3.548 -1.219 -0.977 RESID 9 (L): 4.798 -0.685 ----- -0.597 -2.980 0.558 RESID 10 (V): 0.691 -0.448 ----- -0.567 -4.193 0.124 RESID 11 (Y): -1.446 -0.634 ----- -1.564 -3.164 0.264 RESID 12 (L): -1.052 0.317 ----- -2.451 -2.424 -0.204 RESID 13 (N): 0.590 -0.040 ----- -2.597 -2.732 0.446 RESID 14 (V): 1.299 0.001 ----- -1.917 -3.545 1.402 RESID 15 (M): -2.174 0.271 ----- -5.499 -3.032 -0.001 RESID 16 (E): 1.468 0.215 ----- -3.075 -2.828 -0.014 RESID 17 (L): 1.130 -0.002 ----- -2.474 -3.063 0.210 RESID 18 (V): 2.939 -0.364 ----- -0.785 -2.582 0.692 RESID 19 (R): 0.805 -0.316 ----- -0.896 -3.888 0.696 RESID 20 (A): -0.761 0.029 ----- -2.900 -3.300 -0.189 RESID 21 (V): 0.768 -0.310 ----- 0.127 -2.878 0.604 RESID 22 (L): 3.072 -0.045 ----- -1.470 -3.715 0.457 RESID 23 (E): 1.321 0.003 ----- -2.727 -3.127 0.210 RESID 24 (L): 2.759 -0.489 ----- -2.009 -2.602 0.254 RESID 25 (K): 0.756 -0.313 ----- -2.126 -2.970 0.095 RESID 26 (N): 1.451 -0.386 ----- -1.913 -4.470 0.184 RESID 27 (E): -2.643 0.041 ----- -2.887 -2.896 0.435 RESID 28 (L): -1.674 -0.085 ----- -2.500 -3.323 0.251 RESID 29 (S): 1.450 -0.308 ----- -0.137 -2.320 0.068 RESID 30 (Q): -1.516 0.071 ----- -3.954 -4.356 0.155 RESID 31 (L): 0.869 -0.247 ----- -2.073 -4.427 0.054 RESID 32 (P): ----- 0.157 ----- -3.146 -3.802 ----- RESID 33 (P): ----- 0.258 ----- -5.673 -3.277 ----- RESID 34 (E): -3.783 -0.084 ----- -4.021 -3.974 0.460 RESID 35 (G): 0.502 ----- ----- -3.940 ----- -0.261 RESID 36 (Y): -2.641 0.170 ----- -5.850 -4.075 0.270 RESID 37 (V): -1.543 -0.027 ----- -2.628 -2.550 -0.489 RESID 38 (V): 3.203 -0.304 ----- -1.788 -3.406 -0.461 RESID 39 (V): -3.322 0.190 ----- -3.449 -3.463 -0.335 RESID 40 (V): 0.164 -0.001 ----- -2.757 -2.373 -0.557 RESID 41 (K): 2.108 0.057 ----- -3.298 -2.966 -0.014 RESID 42 (N): 3.108 0.069 ----- -2.249 -3.131 0.228 RESID 43 (V): 5.602 -0.429 ----- -0.988 -3.486 0.500 RESID 44 (G): 0.155 ----- ----- -0.622 ----- 0.793 RESID 45 (L): 3.359 -0.257 ----- -1.662 -3.350 0.024 RESID 46 (T): 2.594 -0.222 ----- -2.599 -3.312 0.271 RESID 47 (L): 4.117 0.018 ----- -3.314 -2.560 0.699 RESID 48 (R): 4.720 -0.196 ----- -1.535 -2.941 0.409 RESID 49 (K): 2.711 -0.232 ----- -1.422 -4.230 0.228 RESID 50 (L): 4.083 -0.481 ----- -1.476 -3.944 0.487 RESID 51 (I): -0.981 -0.224 ----- -3.753 -4.437 0.273 RESID 52 (G): 0.862 ----- ----- -2.203 ----- -0.431 RESID 53 (S): -0.734 0.066 ----- -2.858 -3.430 0.168 RESID 54 (V): 4.419 -0.286 ----- -1.564 -3.077 0.500 RESID 55 (D): 2.693 -0.057 ----- -1.820 -4.219 0.842 RESID 56 (D): -4.826 -0.051 ----- -3.174 -3.330 -0.140 RESID 57 (L): 1.744 -0.185 ----- -1.370 -1.835 -0.047 RESID 58 (L): -4.684 -0.249 ----- -3.286 -2.454 0.255 RESID 59 (P): ----- -0.026 ----- -1.186 -2.640 ----- RESID 60 (S): -3.191 -0.182 ----- 0.358 -2.296 0.342 RESID 61 (L): 0.566 -0.012 ----- -2.990 -4.016 0.617 RESID 62 (P): ----- -0.558 ----- -0.980 -4.042 ----- RESID 63 (S): ----- -0.099 ----- -2.546 -2.073 -0.552 RESID 64 (S): -2.120 -0.264 ----- -1.509 -3.856 0.339 RESID 65 (S): -0.484 0.031 ----- -3.179 -2.380 -0.755 RESID 66 (R): -2.660 -0.273 ----- -2.911 -3.231 0.396 RESID 67 (T): 2.299 -0.114 ----- -1.784 -2.148 -0.533 RESID 68 (E): 1.360 -0.043 ----- -1.942 -2.702 0.276 RESID 69 (I): -0.102 -0.240 ----- -3.129 -3.327 0.024 RESID 70 (E): 1.321 0.532 ----- -2.989 -3.056 0.688 RESID 71 (G): 3.513 ----- ----- -1.173 ----- 0.690 RESID 72 (T): 1.349 -0.369 ----- -1.399 -4.280 0.151 RESID 73 (Q): 2.526 -0.284 ----- -0.700 -1.037 0.015 RESID 74 (K): -0.140 -0.142 ----- -1.637 -2.645 -0.344 RESID 75 (L): 3.318 -0.309 ----- -2.006 -2.890 0.444 RESID 76 (L): -1.835 -0.204 ----- -2.098 -3.236 -0.193 RESID 77 (N): 3.423 -0.254 ----- -0.683 -3.637 -0.011 RESID 78 (K): 5.830 -0.413 ----- -0.835 -4.902 -0.002 RESID 79 (D): 1.951 -0.113 ----- -3.965 -5.232 1.247 RESID 80 (L): 9.802 -0.590 ----- -0.414 -2.900 0.827 RESID 81 (A): -1.636 0.005 ----- -2.760 -3.791 -0.593 RESID 82 (E): 1.356 0.093 ----- -2.477 -3.166 0.286 RESID 83 (L): -1.092 -0.226 ----- -1.944 -3.299 0.173 RESID 84 (I): 1.013 0.028 ----- -3.164 -2.727 0.016 RESID 85 (N): 0.740 0.107 ----- -2.685 -2.871 0.324 RESID 86 (K): -1.484 -0.018 ----- -3.500 -4.077 0.546 RESID 87 (M): 3.062 0.139 ----- -1.595 -2.681 0.904 RESID 88 (R): 1.006 0.077 ----- -2.612 -3.086 0.342 RESID 89 (L): 0.749 -0.125 ----- -1.636 -2.910 0.175 RESID 90 (A): 0.715 0.000 ----- -2.281 -4.293 0.526 RESID 91 (Q): -0.065 0.038 ----- -1.764 -2.271 0.623 RESID 92 (Q): -1.990 0.014 ----- -1.269 -3.451 0.394 RESID 93 (N): -5.993 0.282 ----- -2.977 -1.905 -0.832 RESID 94 (A): -3.842 -0.309 ----- 0.797 -3.263 -0.222 RESID 95 (V): -9.703 0.698 ----- -5.071 -3.004 -0.643 RESID 96 (T): -1.428 0.389 ----- -4.566 -1.745 0.274 RESID 98 (L): -1.175 0.476 ----- -5.060 -2.249 -0.188 RESID 99 (S): 1.741 0.124 ----- -4.167 -2.382 -0.181 RESID 100 (E): 0.704 0.050 ----- -2.599 -3.190 0.713 RESID 101 (E): 1.798 -0.005 ----- -2.826 -3.586 0.838 RESID 102 (A): -0.020 -0.003 ----- -2.655 -3.022 -0.126 RESID 103 (K): 1.330 -0.279 ----- -1.350 -3.563 0.420 RESID 104 (R): 2.865 -0.447 ----- -1.099 -3.616 0.681 RESID 105 (Q): -1.430 -0.042 ----- -2.154 -3.287 0.252 RESID 106 (M): 4.092 -0.442 ----- -2.160 -2.574 0.540 RESID 107 (L): 1.782 -0.391 ----- -1.973 -4.241 0.960 RESID 108 (T): 3.534 -0.174 ----- -1.718 -3.340 1.029 RESID 109 (A): 0.875 -0.343 ----- -1.325 -4.338 0.574 RESID 110 (S): 0.230 -0.079 ----- -2.339 -3.576 0.847 RESID 111 (H): 2.066 -0.060 ----- -1.558 -2.601 0.233 RESID 112 (T): 0.759 -0.408 ----- -2.761 -2.352 -0.025 RESID 113 (L): -0.569 -0.007 ----- -1.939 -2.169 -1.081 RESID 114 (A): -2.882 -0.455 ----- -2.071 -4.048 -0.405 RESID 115 (V): 1.657 -0.246 ----- -2.110 -2.411 -0.629 RESID 116 (D): 2.039 0.104 ----- -3.008 -5.946 0.921 RESID 117 (A): 1.567 -0.117 ----- -2.494 -3.302 0.885 RESID 118 (K): 0.946 -0.168 ----- -2.694 -3.591 -0.595 RESID 119 (N): 0.851 -0.001 ----- -2.362 -3.661 0.760 RESID 120 (L): 1.045 -0.249 ----- -1.500 -3.767 0.252 RESID 121 (L): 1.120 -0.262 ----- -2.511 -3.107 0.258 RESID 122 (D): -0.963 -0.152 ----- -2.042 -4.394 0.832 RESID 123 (A): -0.305 0.045 ----- -2.787 -3.431 0.293 RESID 124 (V): 4.481 -0.365 ----- -0.920 -3.990 0.821 RESID 125 (D): 1.327 -0.062 ----- -2.008 -4.073 1.239 RESID 126 (Q): 0.998 -0.203 ----- -2.172 -3.428 0.567 RESID 127 (A): -1.553 0.163 ----- -3.155 -1.089 0.374 RESID 128 (K): -0.426 -0.262 ----- -1.740 -2.460 0.417 RESID 129 (V): 1.117 -0.237 ----- -2.625 -3.241 0.405 RESID 130 (L): 0.071 -0.017 ----- -2.745 -2.304 -0.596 RESID 131 (A): -0.310 0.028 ----- -4.316 -2.763 -0.130 RESID 132 (N): -1.411 -0.283 ----- -1.926 -3.383 0.023 RESID 133 (L): 0.224 -0.276 ----- -3.136 -2.299 0.017 RESID 134 (A): 1.206 0.084 ----- -3.103 -2.607 -0.629 DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 127 Average Difference: -0.606 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 136 Average Difference: 0.104 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.626 ppm Count: 132 Average Difference: 2.330 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 3.300 ppm Count: 128 Average Difference: 3.195 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 128 Average Difference: -0.211 +/- 0.475 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 119.700 -2.069 RESID 2 (N): HA 4.616 4.616 4.888 -0.272 RESID 2 (N): CA 50.034 50.034 53.182 -3.148 RESID 2 (N): CB 35.343 35.343 39.834 -4.492 RESID 2 (N): H 8.308 8.308 8.438 -0.130 RESID 3 (L): N 122.294 122.294 119.413 2.881 RESID 3 (L): HA 4.243 4.243 4.581 -0.338 RESID 3 (L): CA 51.936 51.936 54.481 -2.545 RESID 3 (L): CB 39.287 39.287 42.319 -3.032 RESID 3 (L): H 7.915 7.915 8.475 -0.560 RESID 4 (D): N 121.420 121.420 121.648 -0.228 RESID 4 (D): HA 4.475 4.475 4.813 -0.338 RESID 4 (D): CA 51.150 51.150 53.652 -2.502 RESID 4 (D): CB 37.933 37.933 42.704 -4.771 RESID 4 (D): H 8.397 8.397 7.991 0.406 RESID 5 (R): N 122.334 122.334 122.909 -0.575 RESID 5 (R): HA 4.228 4.228 4.527 -0.299 RESID 5 (R): CA 51.530 51.530 55.735 -4.205 RESID 5 (R): CB 27.182 27.182 30.433 -3.251 RESID 5 (R): H 8.471 8.471 8.406 0.065 RESID 6 (T): N 116.759 116.759 119.367 -2.608 RESID 6 (T): HA 3.835 3.835 4.519 -0.684 RESID 6 (T): CA 62.418 62.418 61.626 0.792 RESID 6 (T): CB 65.684 65.684 70.709 -5.025 RESID 6 (T): H 8.228 8.228 8.324 -0.096 RESID 7 (D): N 120.457 120.457 123.367 -2.910 RESID 7 (D): HA 4.553 4.553 4.834 -0.281 RESID 7 (D): CA 51.185 51.185 53.569 -2.384 RESID 7 (D): CB 37.478 37.478 41.688 -4.210 RESID 7 (D): H 8.555 8.555 8.502 0.053 RESID 8 (D): N 118.958 118.958 119.488 -0.530 RESID 8 (D): HA 4.628 4.628 4.529 0.099 RESID 8 (D): CA 49.884 49.884 54.078 -4.194 RESID 8 (D): CB 38.699 38.699 41.686 -2.987 RESID 8 (D): H 7.392 7.392 8.187 -0.795 RESID 9 (L): N 125.523 125.523 116.392 9.131 RESID 9 (L): HA 4.092 4.092 4.654 -0.562 RESID 9 (L): CA 54.660 54.660 55.224 -0.564 RESID 9 (L): CB 38.837 38.837 42.822 -3.985 RESID 9 (L): H 8.281 8.281 8.169 0.112 RESID 10 (V): N 119.407 119.407 114.268 5.139 RESID 10 (V): HA 3.628 3.628 4.172 -0.544 RESID 10 (V): CA 63.749 63.749 63.767 -0.018 RESID 10 (V): CB 27.961 27.961 31.673 -3.712 RESID 10 (V): H 7.782 7.782 7.974 -0.192 RESID 11 (Y): N 119.726 119.726 115.718 4.008 RESID 11 (Y): HA 3.833 3.833 4.624 -0.791 RESID 11 (Y): CA 58.909 58.909 57.186 1.723 RESID 11 (Y): CB 35.533 35.533 37.797 -2.264 RESID 11 (Y): H 7.886 7.886 8.103 -0.217 RESID 12 (L): N 118.175 118.175 119.612 -1.437 RESID 12 (L): HA 3.760 3.760 3.813 -0.053 RESID 12 (L): CA 55.180 55.180 56.277 -1.097 RESID 12 (L): CB 38.927 38.927 41.967 -3.040 RESID 12 (L): H 8.324 8.324 7.257 1.067 RESID 13 (N): N 117.097 117.097 117.205 -0.108 RESID 13 (N): HA 4.527 4.527 4.424 0.103 RESID 13 (N): CA 52.950 52.950 56.190 -3.240 RESID 13 (N): CB 35.906 35.906 38.463 -2.557 RESID 13 (N): H 8.193 8.193 7.666 0.527 RESID 14 (V): N 123.078 123.078 119.658 3.420 RESID 14 (V): HA 3.480 3.480 3.779 -0.299 RESID 14 (V): CA 65.015 65.015 64.986 0.029 RESID 14 (V): CB 28.303 28.303 31.884 -3.581 RESID 14 (V): H 8.757 8.757 7.535 1.222 RESID 15 (M): N 116.703 116.703 119.172 -2.469 RESID 15 (M): HA 4.231 4.231 4.124 0.107 RESID 15 (M): CA 53.872 53.872 58.550 -4.678 RESID 15 (M): CB 29.138 29.138 32.361 -3.223 RESID 15 (M): H 8.269 8.269 7.315 0.954 RESID 16 (E): N 120.646 120.646 118.924 1.722 RESID 16 (E): HA 4.117 4.117 4.020 0.097 RESID 16 (E): CA 56.211 56.211 59.107 -2.896 RESID 16 (E): CB 26.381 26.381 29.127 -2.746 RESID 16 (E): H 8.063 8.063 7.739 0.324 RESID 17 (L): N 122.872 122.872 121.195 1.677 RESID 17 (L): HA 4.120 4.120 4.121 -0.001 RESID 17 (L): CA 55.203 55.203 58.007 -2.804 RESID 17 (L): CB 38.680 38.680 42.156 -3.476 RESID 17 (L): H 7.907 7.907 7.426 0.481 RESID 18 (V): N 119.138 119.138 117.317 1.821 RESID 18 (V): HA 3.346 3.346 3.612 -0.266 RESID 18 (V): CA 64.344 64.344 66.321 -1.977 RESID 18 (V): CB 28.696 28.696 30.915 -2.219 RESID 18 (V): H 8.691 8.691 7.720 0.971 RESID 19 (R): N 119.083 119.083 119.338 -0.255 RESID 19 (R): HA 3.946 3.946 4.162 -0.216 RESID 19 (R): CA 56.997 56.997 58.895 -1.898 RESID 19 (R): CB 26.827 26.827 30.240 -3.413 RESID 19 (R): H 8.109 8.109 7.584 0.525 RESID 20 (A): N 121.844 121.844 120.896 0.948 RESID 20 (A): HA 4.161 4.161 4.218 -0.057 RESID 20 (A): CA 52.099 52.099 54.452 -2.353 RESID 20 (A): CB 15.068 15.068 18.677 -3.609 RESID 20 (A): H 8.101 8.101 7.670 0.431 RESID 21 (V): N 117.623 117.623 117.482 0.141 RESID 21 (V): HA 3.632 3.632 3.962 -0.330 RESID 21 (V): CA 63.618 63.618 64.065 -0.447 RESID 21 (V): CB 28.548 28.548 32.594 -4.046 RESID 21 (V): H 8.313 8.313 8.200 0.113 RESID 22 (L): N 122.709 122.709 119.675 3.034 RESID 22 (L): HA 4.074 4.074 3.968 0.106 RESID 22 (L): CA 55.019 55.019 57.147 -2.128 RESID 22 (L): CB 38.302 38.302 41.810 -3.508 RESID 22 (L): H 8.346 8.346 7.413 0.933 RESID 23 (E): N 119.283 119.283 119.912 -0.629 RESID 23 (E): HA 4.124 4.124 4.032 0.092 RESID 23 (E): CA 55.981 55.981 59.262 -3.281 RESID 23 (E): CB 26.182 26.182 29.312 -3.130 RESID 23 (E): H 8.069 8.069 7.854 0.215 RESID 24 (L): N 120.064 120.064 114.014 6.050 RESID 24 (L): HA 3.980 3.980 4.390 -0.410 RESID 24 (L): CA 55.463 55.463 56.301 -0.838 RESID 24 (L): CB 38.323 38.323 41.607 -3.284 RESID 24 (L): H 7.609 7.609 7.631 -0.022 RESID 25 (K): N 116.908 116.908 119.688 -2.780 RESID 25 (K): HA 3.818 3.818 3.918 -0.100 RESID 25 (K): CA 56.786 56.786 59.330 -2.544 RESID 25 (K): CB 28.943 28.943 32.279 -3.336 RESID 25 (K): H 7.857 7.857 7.113 0.744 RESID 26 (N): N 116.447 116.447 117.127 -0.680 RESID 26 (N): HA 4.536 4.536 4.474 0.062 RESID 26 (N): CA 52.176 52.176 55.853 -3.677 RESID 26 (N): CB 35.530 35.530 38.494 -2.964 RESID 26 (N): H 7.961 7.961 7.784 0.177 RESID 27 (E): N 118.235 118.235 120.123 -1.888 RESID 27 (E): HA 4.380 4.380 4.162 0.218 RESID 27 (E): CA 54.473 54.473 58.035 -3.562 RESID 27 (E): CB 26.635 26.635 29.606 -2.971 RESID 27 (E): H 8.197 8.197 7.710 0.487 RESID 28 (L): N 119.309 119.309 120.537 -1.228 RESID 28 (L): HA 3.983 3.983 4.170 -0.187 RESID 28 (L): CA 55.210 55.210 57.538 -2.328 RESID 28 (L): CB 38.680 38.680 41.954 -3.274 RESID 28 (L): H 8.056 8.056 7.832 0.224 RESID 29 (S): N 111.270 111.270 110.737 0.533 RESID 29 (S): HA 4.258 4.258 4.554 -0.296 RESID 29 (S): CA 57.830 57.830 58.611 -0.781 RESID 29 (S): CB 60.019 60.019 62.758 -2.739 RESID 29 (S): H 8.075 8.075 7.682 0.393 RESID 30 (Q): N 117.929 117.929 120.385 -2.456 RESID 30 (Q): HA 4.539 4.539 4.460 0.079 RESID 30 (Q): CA 52.480 52.480 56.295 -3.815 RESID 30 (Q): CB 27.102 27.102 30.795 -3.693 RESID 30 (Q): H 7.795 7.795 8.022 -0.227 RESID 31 (L): N 122.454 122.454 122.697 -0.243 RESID 31 (L): HA 4.664 4.664 4.675 -0.011 RESID 31 (L): CA 50.165 50.165 52.915 -2.750 RESID 31 (L): CB 38.701 38.701 42.218 -3.517 RESID 31 (L): H 7.644 7.644 7.969 -0.325 RESID 32 (P): HA 4.862 4.862 4.647 0.215 RESID 32 (P): CA 58.335 58.335 61.643 -3.308 RESID 32 (P): CB 27.508 27.508 30.975 -3.467 RESID 33 (P): HA 4.500 4.500 4.139 0.361 RESID 33 (P): CA 59.699 59.699 64.455 -4.756 RESID 33 (P): CB 28.911 28.911 31.881 -2.970 RESID 34 (E): N 116.183 116.183 115.496 0.687 RESID 34 (E): HA 4.029 4.029 4.265 -0.236 RESID 34 (E): CA 55.817 55.817 56.280 -0.463 RESID 34 (E): CB 25.254 25.254 28.203 -2.949 RESID 34 (E): H 9.120 9.120 8.229 0.891 RESID 35 (G): N 107.066 107.066 107.663 -0.597 RESID 35 (G): CA 42.921 42.921 45.030 -2.109 RESID 35 (G): H 8.314 8.314 7.357 0.957 RESID 36 (Y): N 119.346 119.346 118.458 0.888 RESID 36 (Y): HA 4.303 4.303 4.613 -0.310 RESID 36 (Y): CA 55.672 55.672 56.835 -1.163 RESID 36 (Y): CB 34.367 34.367 38.403 -4.036 RESID 36 (Y): H 7.781 7.781 6.951 0.830 RESID 37 (V): N 116.348 116.348 121.457 -5.109 RESID 37 (V): HA 3.827 3.827 3.730 0.097 RESID 37 (V): CA 62.520 62.520 66.332 -3.812 RESID 37 (V): CB 28.643 28.643 31.620 -2.977 RESID 37 (V): H 7.378 7.378 8.093 -0.715 RESID 38 (V): N 119.494 119.494 116.336 3.158 RESID 38 (V): HA 3.666 3.666 3.927 -0.261 RESID 38 (V): CA 62.989 62.989 64.652 -1.663 RESID 38 (V): CB 28.817 28.817 31.782 -2.965 RESID 38 (V): H 7.200 7.200 7.716 -0.516 RESID 39 (V): N 117.094 117.094 121.222 -4.128 RESID 39 (V): HA 3.965 3.965 4.168 -0.203 RESID 39 (V): CA 62.333 62.333 66.014 -3.682 RESID 39 (V): CB 28.518 28.518 32.088 -3.570 RESID 39 (V): H 7.163 7.163 7.280 -0.117 RESID 40 (V): N 119.702 119.702 120.275 -0.573 RESID 40 (V): HA 3.534 3.534 3.605 -0.071 RESID 40 (V): CA 63.920 63.920 66.816 -2.896 RESID 40 (V): CB 28.382 28.382 30.823 -2.441 RESID 40 (V): H 7.949 7.949 8.674 -0.725 RESID 41 (K): N 122.322 122.322 119.456 2.866 RESID 41 (K): HA 4.047 4.047 4.011 0.036 RESID 41 (K): CA 56.827 56.827 60.173 -3.346 RESID 41 (K): CB 29.100 29.100 32.148 -3.048 RESID 41 (K): H 8.244 8.244 7.921 0.323 RESID 42 (N): N 118.585 118.585 116.408 2.177 RESID 42 (N): HA 4.574 4.574 4.519 0.055 RESID 42 (N): CA 53.248 53.248 55.887 -2.639 RESID 42 (N): CB 34.435 34.435 37.899 -3.464 RESID 42 (N): H 7.982 7.982 7.717 0.265 RESID 43 (V): N 122.328 122.328 119.020 3.308 RESID 43 (V): HA 3.524 3.524 3.892 -0.368 RESID 43 (V): CA 64.049 64.049 66.332 -2.282 RESID 43 (V): CB 28.236 28.236 31.076 -2.840 RESID 43 (V): H 8.213 8.213 8.656 -0.443 RESID 44 (G): N 106.414 106.414 105.423 0.991 RESID 44 (G): CA 44.807 44.807 45.506 -0.699 RESID 44 (G): H 8.349 8.349 7.602 0.747 RESID 45 (L): N 123.430 123.430 120.801 2.629 RESID 45 (L): HA 4.131 4.131 4.400 -0.269 RESID 45 (L): CA 54.728 54.728 56.408 -1.680 RESID 45 (L): CB 38.718 38.718 42.227 -3.509 RESID 45 (L): H 8.203 8.203 7.869 0.334 RESID 46 (T): N 117.096 117.096 114.632 2.464 RESID 46 (T): HA 3.862 3.862 4.148 -0.286 RESID 46 (T): CA 63.646 63.646 66.016 -2.370 RESID 46 (T): CB 65.380 65.380 69.010 -3.630 RESID 46 (T): H 8.098 8.098 7.688 0.410 RESID 47 (L): N 123.627 123.627 118.756 4.871 RESID 47 (L): HA 4.059 4.059 4.114 -0.055 RESID 47 (L): CA 55.041 55.041 58.373 -3.332 RESID 47 (L): CB 38.072 38.072 40.821 -2.749 RESID 47 (L): H 8.665 8.665 7.836 0.829 RESID 48 (R): N 119.322 119.322 114.810 4.512 RESID 48 (R): HA 3.937 3.937 4.096 -0.159 RESID 48 (R): CA 56.798 56.798 58.285 -1.486 RESID 48 (R): CB 26.781 26.781 29.879 -3.098 RESID 48 (R): H 8.123 8.123 7.782 0.341 RESID 49 (K): N 120.295 120.295 118.766 1.529 RESID 49 (K): HA 4.049 4.049 4.281 -0.232 RESID 49 (K): CA 56.712 56.712 57.913 -1.201 RESID 49 (K): CB 29.249 29.249 33.355 -4.106 RESID 49 (K): H 7.685 7.685 7.376 0.309 RESID 50 (L): N 121.345 121.345 116.130 5.215 RESID 50 (L): HA 4.074 4.074 4.591 -0.517 RESID 50 (L): CA 55.024 55.024 56.329 -1.305 RESID 50 (L): CB 38.309 38.309 42.155 -3.846 RESID 50 (L): H 8.157 8.157 7.815 0.342 RESID 51 (I): N 120.276 120.276 121.634 -1.358 RESID 51 (I): HA 3.418 3.418 3.911 -0.493 RESID 51 (I): CA 61.865 61.865 65.092 -3.227 RESID 51 (I): CB 33.184 33.184 37.565 -4.381 RESID 51 (I): H 8.981 8.981 8.554 0.427 RESID 52 (G): N 106.021 106.021 104.601 1.420 RESID 52 (G): CA 44.625 44.625 46.410 -1.785 RESID 52 (G): H 8.136 8.136 8.619 -0.483 RESID 53 (S): N 116.896 116.896 118.076 -1.180 RESID 53 (S): HA 4.348 4.348 4.351 -0.003 RESID 53 (S): CA 58.386 58.386 61.539 -3.153 RESID 53 (S): CB 59.840 59.840 63.232 -3.392 RESID 53 (S): H 8.113 8.113 8.082 0.031 RESID 54 (V): N 123.810 123.810 119.923 3.887 RESID 54 (V): HA 3.622 3.622 4.014 -0.392 RESID 54 (V): CA 63.551 63.551 65.028 -1.477 RESID 54 (V): CB 28.573 28.573 32.097 -3.524 RESID 54 (V): H 7.789 7.789 7.905 -0.116 RESID 55 (D): N 122.514 122.514 119.928 2.586 RESID 55 (D): HA 4.433 4.433 4.392 0.041 RESID 55 (D): CA 55.059 55.059 56.922 -1.863 RESID 55 (D): CB 36.787 36.787 40.850 -4.063 RESID 55 (D): H 8.626 8.626 7.872 0.754 RESID 56 (D): N 116.790 116.790 117.845 -1.055 RESID 56 (D): HA 4.374 4.374 4.535 -0.161 RESID 56 (D): CA 53.527 53.527 56.070 -2.543 RESID 56 (D): CB 37.783 37.783 41.443 -3.660 RESID 56 (D): H 7.736 7.736 8.048 -0.312 RESID 57 (L): N 118.956 118.956 114.905 4.051 RESID 57 (L): HA 4.363 4.363 4.669 -0.306 RESID 57 (L): CA 52.545 52.545 55.466 -2.921 RESID 57 (L): CB 40.602 40.602 42.506 -1.904 RESID 57 (L): H 7.358 7.358 7.380 -0.022 RESID 58 (L): N 119.411 119.411 124.583 -5.172 RESID 58 (L): HA 3.890 3.890 4.224 -0.334 RESID 58 (L): CA 57.257 57.257 59.752 -2.495 RESID 58 (L): CB 37.501 37.501 39.166 -1.665 RESID 58 (L): H 7.842 7.842 8.148 -0.306 RESID 59 (P): HA 4.330 4.330 4.381 -0.051 RESID 59 (P): CA 62.566 62.566 63.937 -1.371 RESID 59 (P): CB 28.343 28.343 31.188 -2.845 RESID 60 (S): N 110.513 110.513 113.990 -3.477 RESID 60 (S): HA 4.350 4.350 4.565 -0.215 RESID 60 (S): CA 58.446 58.446 57.824 0.622 RESID 60 (S): CB 61.153 61.153 63.523 -2.370 RESID 60 (S): H 8.117 8.117 7.811 0.306 RESID 61 (L): N 122.023 122.023 121.775 0.248 RESID 61 (L): HA 4.683 4.683 4.668 0.015 RESID 61 (L): CA 49.389 49.389 52.151 -2.762 RESID 61 (L): CB 37.633 37.633 43.054 -5.421 RESID 61 (L): H 7.802 7.802 7.266 0.536 RESID 62 (P): HA 4.008 4.008 4.661 -0.653 RESID 62 (P): CA 61.194 61.194 62.315 -1.121 RESID 62 (P): CB 28.385 28.385 32.658 -4.274 RESID 63 (S): HA 4.416 4.416 4.445 -0.029 RESID 63 (S): CA 56.891 56.891 59.429 -2.538 RESID 63 (S): CB 59.896 59.896 62.231 -2.335 RESID 63 (S): H 7.985 7.985 8.449 -0.464 RESID 64 (S): N 115.279 115.279 119.185 -3.906 RESID 64 (S): HA 4.255 4.255 4.538 -0.283 RESID 64 (S): CA 57.906 57.906 59.537 -1.631 RESID 64 (S): CB 59.627 59.627 62.895 -3.268 RESID 64 (S): H 8.550 8.550 8.408 0.142 RESID 65 (S): N 117.829 117.829 119.264 -1.435 RESID 65 (S): HA 4.541 4.541 4.692 -0.151 RESID 65 (S): CA 57.789 57.789 58.684 -0.895 RESID 65 (S): CB 61.171 61.171 63.213 -2.042 RESID 65 (S): H 7.510 7.510 8.354 -0.844 RESID 66 (R): N 120.276 120.276 122.868 -2.592 RESID 66 (R): HA 3.742 3.742 4.262 -0.520 RESID 66 (R): CA 57.510 57.510 59.503 -1.993 RESID 66 (R): CB 26.890 26.890 30.371 -3.481 RESID 66 (R): H 7.804 7.804 8.049 -0.245 RESID 67 (T): N 113.506 113.506 114.751 -1.245 RESID 67 (T): HA 3.974 3.974 4.078 -0.104 RESID 67 (T): CA 63.482 63.482 65.884 -2.402 RESID 67 (T): CB 65.385 65.385 68.351 -2.966 RESID 67 (T): H 7.995 7.995 8.357 -0.362 RESID 68 (E): N 122.251 122.251 121.839 0.412 RESID 68 (E): HA 4.121 4.121 4.024 0.097 RESID 68 (E): CA 56.197 56.197 59.528 -3.331 RESID 68 (E): CB 26.520 26.520 29.544 -3.024 RESID 68 (E): H 7.907 7.907 8.242 -0.335 RESID 69 (I): N 121.022 121.022 120.145 0.877 RESID 69 (I): HA 3.493 3.493 3.696 -0.203 RESID 69 (I): CA 62.668 62.668 65.602 -2.934 RESID 69 (I): CB 34.837 34.837 37.950 -3.113 RESID 69 (I): H 7.907 7.907 7.535 0.372 RESID 70 (E): N 120.946 120.946 119.643 1.303 RESID 70 (E): HA 4.498 4.498 3.951 0.547 RESID 70 (E): CA 56.082 56.082 59.614 -3.532 RESID 70 (E): CB 26.601 26.601 29.446 -2.845 RESID 70 (E): H 8.932 8.932 8.166 0.766 RESID 71 (G): N 106.288 106.288 105.830 0.458 RESID 71 (G): CA 44.197 44.197 46.144 -1.947 RESID 71 (G): H 8.049 8.049 7.658 0.391 RESID 72 (T): N 119.521 119.521 120.334 -0.813 RESID 72 (T): HA 4.106 4.106 3.915 0.191 RESID 72 (T): CA 63.268 63.268 67.393 -4.125 RESID 72 (T): CB 65.029 65.029 68.857 -3.828 RESID 72 (T): H 7.943 7.943 8.220 -0.277 RESID 73 (Q): N 122.305 122.305 118.266 4.039 RESID 73 (Q): HA 3.773 3.773 4.068 -0.295 RESID 73 (Q): CA 57.686 57.686 58.364 -0.678 RESID 73 (Q): CB 27.041 27.041 28.324 -1.283 RESID 73 (Q): H 8.472 8.472 8.299 0.173 RESID 74 (K): N 117.470 117.470 118.431 -0.961 RESID 74 (K): HA 4.045 4.045 4.315 -0.270 RESID 74 (K): CA 56.876 56.876 58.003 -1.127 RESID 74 (K): CB 28.951 28.951 32.780 -3.829 RESID 74 (K): H 7.769 7.769 7.305 0.464 RESID 75 (L): N 121.770 121.770 119.949 1.821 RESID 75 (L): HA 4.066 4.066 4.310 -0.244 RESID 75 (L): CA 54.945 54.945 57.357 -2.412 RESID 75 (L): CB 38.549 38.549 41.422 -2.873 RESID 75 (L): H 7.670 7.670 8.125 -0.455 RESID 76 (L): N 118.590 118.590 120.016 -1.426 RESID 76 (L): HA 4.111 4.111 4.376 -0.265 RESID 76 (L): CA 55.200 55.200 56.902 -1.702 RESID 76 (L): CB 38.446 38.446 41.614 -3.168 RESID 76 (L): H 7.985 7.985 7.990 -0.005 RESID 77 (N): N 116.292 116.292 114.934 1.358 RESID 77 (N): HA 4.448 4.448 4.748 -0.300 RESID 77 (N): CA 53.609 53.609 54.151 -0.542 RESID 77 (N): CB 35.496 35.496 39.364 -3.868 RESID 77 (N): H 7.620 7.620 7.661 -0.041 RESID 78 (K): N 124.328 124.328 120.093 4.235 RESID 78 (K): HA 4.092 4.092 4.437 -0.345 RESID 78 (K): CA 56.706 56.706 58.266 -1.560 RESID 78 (K): CB 28.745 28.745 33.782 -5.037 RESID 78 (K): H 7.939 7.939 7.953 -0.014 RESID 79 (D): N 120.664 120.664 119.301 1.363 RESID 79 (D): HA 4.333 4.333 4.349 -0.016 RESID 79 (D): CA 52.584 52.584 56.862 -4.279 RESID 79 (D): CB 35.446 35.446 40.284 -4.838 RESID 79 (D): H 9.135 9.135 7.994 1.141 RESID 80 (L): N 122.863 122.863 113.228 9.635 RESID 80 (L): HA 4.065 4.065 4.719 -0.654 RESID 80 (L): CA 55.030 55.030 55.042 -0.013 RESID 80 (L): CB 37.735 37.735 40.703 -2.968 RESID 80 (L): H 8.397 8.397 7.602 0.795 RESID 81 (A): N 121.604 121.604 124.015 -2.411 RESID 81 (A): HA 4.027 4.027 4.052 -0.025 RESID 81 (A): CA 52.448 52.448 55.290 -2.842 RESID 81 (A): CB 14.402 14.402 18.151 -3.749 RESID 81 (A): H 7.730 7.730 7.584 0.146 RESID 82 (E): N 118.196 118.196 117.348 0.848 RESID 82 (E): HA 4.289 4.289 4.224 0.065 RESID 82 (E): CA 55.821 55.821 58.360 -2.539 RESID 82 (E): CB 26.299 26.299 29.964 -3.665 RESID 82 (E): H 8.223 8.223 7.694 0.529 RESID 83 (L): N 121.033 121.033 122.263 -1.230 RESID 83 (L): HA 3.955 3.955 4.129 -0.174 RESID 83 (L): CA 55.624 55.624 57.876 -2.252 RESID 83 (L): CB 38.483 38.483 41.795 -3.312 RESID 83 (L): H 7.905 7.905 7.569 0.336 RESID 84 (I): N 119.483 119.483 118.638 0.845 RESID 84 (I): HA 3.560 3.560 3.483 0.077 RESID 84 (I): CA 62.834 62.834 66.086 -3.252 RESID 84 (I): CB 34.702 34.702 37.436 -2.734 RESID 84 (I): H 8.534 8.534 8.312 0.222 RESID 85 (N): N 118.591 118.591 117.612 0.979 RESID 85 (N): HA 4.454 4.454 4.404 0.050 RESID 85 (N): CA 53.765 53.765 56.213 -2.448 RESID 85 (N): CB 35.462 35.462 38.372 -2.910 RESID 85 (N): H 8.154 8.154 7.821 0.333 RESID 86 (K): N 117.823 117.823 119.921 -2.098 RESID 86 (K): HA 4.097 4.097 4.140 -0.043 RESID 86 (K): CA 54.888 54.888 58.354 -3.466 RESID 86 (K): CB 28.268 28.268 32.371 -4.104 RESID 86 (K): H 8.533 8.533 7.829 0.704 RESID 87 (M): N 122.900 122.900 120.288 2.612 RESID 87 (M): HA 4.386 4.386 4.326 0.060 RESID 87 (M): CA 56.165 56.165 57.186 -1.021 RESID 87 (M): CB 29.519 29.519 32.389 -2.869 RESID 87 (M): H 8.739 8.739 7.788 0.951 RESID 88 (R): N 119.722 119.722 117.496 2.226 RESID 88 (R): HA 4.119 4.119 4.085 0.034 RESID 88 (R): CA 56.287 56.287 58.598 -2.311 RESID 88 (R): CB 26.511 26.511 29.567 -3.055 RESID 88 (R): H 8.291 8.291 7.915 0.376 RESID 89 (L): N 119.699 119.699 117.320 2.379 RESID 89 (L): HA 4.072 4.072 4.420 -0.348 RESID 89 (L): CA 54.821 54.821 55.579 -0.758 RESID 89 (L): CB 38.657 38.657 41.938 -3.281 RESID 89 (L): H 7.754 7.754 7.348 0.406 RESID 90 (A): N 122.323 122.323 121.936 0.387 RESID 90 (A): HA 4.035 4.035 4.104 -0.069 RESID 90 (A): CA 52.219 52.219 54.644 -2.425 RESID 90 (A): CB 14.806 14.806 19.481 -4.675 RESID 90 (A): H 8.146 8.146 7.545 0.601 RESID 91 (Q): N 116.848 116.848 116.987 -0.139 RESID 91 (Q): HA 3.996 3.996 4.152 -0.156 RESID 91 (Q): CA 55.339 55.339 55.812 -0.473 RESID 91 (Q): CB 26.112 26.112 28.494 -2.382 RESID 91 (Q): H 8.235 8.235 7.729 0.506 RESID 92 (Q): N 118.019 118.019 120.340 -2.321 RESID 92 (Q): HA 4.135 4.135 4.099 0.036 RESID 92 (Q): CA 54.773 54.773 56.434 -1.661 RESID 92 (Q): CB 26.012 26.012 29.502 -3.490 RESID 92 (Q): H 8.045 8.045 7.918 0.127 RESID 93 (N): N 115.968 115.968 121.484 -5.516 RESID 93 (N): HA 4.807 4.807 4.588 0.219 RESID 93 (N): CA 50.779 50.779 54.236 -3.458 RESID 93 (N): CB 35.656 35.656 37.154 -1.498 RESID 93 (N): H 7.823 7.823 8.860 -1.037 RESID 94 (A): N 123.239 123.239 124.360 -1.121 RESID 94 (A): HA 4.288 4.288 4.513 -0.225 RESID 94 (A): CA 51.725 51.725 51.998 -0.273 RESID 94 (A): CB 16.092 16.092 20.474 -4.382 RESID 94 (A): H 7.645 7.645 8.045 -0.400 RESID 95 (V): N 111.959 111.959 119.728 -7.769 RESID 95 (V): HA 4.453 4.453 3.702 0.751 RESID 95 (V): CA 58.251 58.251 62.965 -4.713 RESID 95 (V): CB 28.512 28.512 30.287 -1.775 RESID 95 (V): H 7.891 7.891 8.438 -0.547 RESID 96 (T): N 113.698 113.698 118.487 -4.789 RESID 96 (T): HA 4.631 4.631 4.477 0.154 RESID 96 (T): CA 58.630 58.630 61.143 -2.513 RESID 96 (T): CB 68.174 68.174 70.810 -2.636 RESID 96 (T): H 7.773 7.773 7.580 0.193 RESID 98 (L): N 122.520 122.520 123.460 -0.940 RESID 98 (L): HA 4.509 4.509 4.121 0.388 RESID 98 (L): CA 51.924 51.924 56.717 -4.793 RESID 98 (L): CB 39.400 39.400 41.452 -2.052 RESID 98 (L): H 7.929 7.929 8.141 -0.212 RESID 99 (S): N 116.908 116.908 115.057 1.851 RESID 99 (S): HA 4.063 4.063 4.010 0.053 RESID 99 (S): CA 57.959 57.959 61.535 -3.576 RESID 99 (S): CB 60.553 60.553 62.942 -2.389 RESID 99 (S): H 7.890 7.890 8.072 -0.182 RESID 100 (E): N 120.438 120.438 120.743 -0.305 RESID 100 (E): HA 4.048 4.048 3.922 0.126 RESID 100 (E): CA 56.661 56.661 59.323 -2.662 RESID 100 (E): CB 26.074 26.074 29.485 -3.411 RESID 100 (E): H 8.483 8.483 7.974 0.509 RESID 101 (E): N 121.245 121.245 119.854 1.391 RESID 101 (E): HA 4.118 4.118 4.041 0.077 RESID 101 (E): CA 56.036 56.036 59.189 -3.153 RESID 101 (E): CB 26.068 26.068 29.642 -3.574 RESID 101 (E): H 8.265 8.265 8.099 0.166 RESID 102 (A): N 121.752 121.752 121.705 0.047 RESID 102 (A): HA 4.090 4.090 4.064 0.026 RESID 102 (A): CA 52.069 52.069 54.869 -2.800 RESID 102 (A): CB 15.195 15.195 18.112 -2.917 RESID 102 (A): H 8.299 8.299 7.838 0.461 RESID 103 (K): N 119.164 119.164 118.888 0.276 RESID 103 (K): HA 3.776 3.776 4.040 -0.264 RESID 103 (K): CA 57.444 57.444 59.821 -2.377 RESID 103 (K): CB 29.058 29.058 32.576 -3.518 RESID 103 (K): H 8.162 8.162 7.634 0.528 RESID 104 (R): N 119.658 119.658 118.780 0.878 RESID 104 (R): HA 3.938 3.938 3.963 -0.025 RESID 104 (R): CA 56.860 56.860 58.925 -2.065 RESID 104 (R): CB 26.574 26.574 29.577 -3.003 RESID 104 (R): H 8.124 8.124 7.501 0.623 RESID 105 (Q): N 118.041 118.041 117.512 0.529 RESID 105 (Q): HA 4.119 4.119 4.090 0.029 RESID 105 (Q): CA 56.087 56.087 57.861 -1.774 RESID 105 (Q): CB 25.114 25.114 28.030 -2.916 RESID 105 (Q): H 8.239 8.239 8.134 0.105 RESID 106 (M): N 120.652 120.652 119.080 1.572 RESID 106 (M): HA 3.874 3.874 4.173 -0.299 RESID 106 (M): CA 56.806 56.806 58.860 -2.054 RESID 106 (M): CB 29.684 29.684 32.477 -2.793 RESID 106 (M): H 8.018 8.018 7.556 0.462 RESID 107 (L): N 121.392 121.392 119.833 1.559 RESID 107 (L): HA 3.975 3.975 3.988 -0.013 RESID 107 (L): CA 55.240 55.240 57.920 -2.680 RESID 107 (L): CB 37.729 37.729 41.817 -4.088 RESID 107 (L): H 8.347 8.347 7.695 0.652 RESID 108 (T): N 118.592 118.592 113.560 5.032 RESID 108 (T): HA 4.001 4.001 4.109 -0.108 RESID 108 (T): CA 63.629 63.629 65.242 -1.613 RESID 108 (T): CB 65.560 65.560 68.735 -3.175 RESID 108 (T): H 8.554 8.554 7.519 1.035 RESID 109 (A): N 123.471 123.471 123.605 -0.134 RESID 109 (A): HA 4.248 4.248 4.502 -0.254 RESID 109 (A): CA 51.865 51.865 53.584 -1.720 RESID 109 (A): CB 15.003 15.003 19.116 -4.113 RESID 109 (A): H 7.931 7.931 7.840 0.091 RESID 110 (S): N 116.087 116.087 115.262 0.825 RESID 110 (S): HA 4.048 4.048 4.025 0.023 RESID 110 (S): CA 59.406 59.406 61.593 -2.187 RESID 110 (S): CB 59.468 59.468 63.253 -3.785 RESID 110 (S): H 8.362 8.362 7.683 0.679 RESID 111 (H): N 123.445 123.445 120.232 3.213 RESID 111 (H): HA 4.256 4.256 4.246 0.010 RESID 111 (H): CA 57.122 57.122 58.380 -1.258 RESID 111 (H): CB 26.863 26.863 29.832 -2.969 RESID 111 (H): H 8.022 8.022 7.775 0.247 RESID 112 (T): N 115.601 115.601 114.906 0.695 RESID 112 (T): HA 3.674 3.674 3.987 -0.313 RESID 112 (T): CA 63.525 63.525 66.108 -2.583 RESID 112 (T): CB 66.081 66.081 68.426 -2.345 RESID 112 (T): H 8.185 8.185 7.524 0.661 RESID 113 (L): N 119.695 119.695 119.920 -0.225 RESID 113 (L): HA 4.258 4.258 4.468 -0.210 RESID 113 (L): CA 55.454 55.454 57.241 -1.787 RESID 113 (L): CB 39.351 39.351 41.525 -2.174 RESID 113 (L): H 7.129 7.129 8.104 -0.975 RESID 114 (A): N 119.562 119.562 122.052 -2.490 RESID 114 (A): HA 3.835 3.835 4.274 -0.439 RESID 114 (A): CA 52.446 52.446 54.167 -1.721 RESID 114 (A): CB 15.110 15.110 19.054 -3.944 RESID 114 (A): H 7.474 7.474 7.707 -0.233 RESID 115 (V): N 120.076 120.076 115.718 4.358 RESID 115 (V): HA 3.420 3.420 3.460 -0.040 RESID 115 (V): CA 63.466 63.466 66.181 -2.715 RESID 115 (V): CB 28.592 28.592 31.294 -2.701 RESID 115 (V): H 8.088 8.088 8.313 -0.225 RESID 116 (D): N 120.644 120.644 119.384 1.260 RESID 116 (D): HA 4.535 4.535 4.361 0.174 RESID 116 (D): CA 54.112 54.112 56.535 -2.423 RESID 116 (D): CB 35.328 35.328 40.919 -5.591 RESID 116 (D): H 8.538 8.538 7.780 0.758 RESID 117 (A): N 124.024 124.024 122.492 1.532 RESID 117 (A): HA 3.957 3.957 3.966 -0.009 RESID 117 (A): CA 52.394 52.394 55.053 -2.659 RESID 117 (A): CB 15.116 15.116 18.352 -3.236 RESID 117 (A): H 8.441 8.441 7.677 0.764 RESID 118 (K): N 118.777 118.777 117.583 1.194 RESID 118 (K): HA 3.932 3.932 4.084 -0.152 RESID 118 (K): CA 56.394 56.394 58.973 -2.579 RESID 118 (K): CB 28.451 28.451 32.222 -3.771 RESID 118 (K): H 7.633 7.633 7.926 -0.293 RESID 119 (N): N 119.142 119.142 117.690 1.452 RESID 119 (N): HA 4.533 4.533 4.610 -0.077 RESID 119 (N): CA 52.995 52.995 54.924 -1.929 RESID 119 (N): CB 34.084 34.084 38.315 -4.231 RESID 119 (N): H 8.224 8.224 7.822 0.402 RESID 120 (L): N 123.090 123.090 121.757 1.333 RESID 120 (L): HA 4.117 4.117 4.386 -0.269 RESID 120 (L): CA 55.325 55.325 56.266 -0.941 RESID 120 (L): CB 37.463 37.463 42.105 -4.642 RESID 120 (L): H 8.112 8.112 7.991 0.121 RESID 121 (L): N 120.452 120.452 121.431 -0.979 RESID 121 (L): HA 3.835 3.835 3.925 -0.090 RESID 121 (L): CA 55.202 55.202 58.975 -3.773 RESID 121 (L): CB 38.602 38.602 40.938 -2.336 RESID 121 (L): H 7.838 7.838 8.412 -0.574 RESID 122 (D): N 117.456 117.456 117.734 -0.278 RESID 122 (D): HA 4.371 4.371 4.240 0.131 RESID 122 (D): CA 54.605 54.605 56.981 -2.376 RESID 122 (D): CB 37.188 37.188 40.593 -3.405 RESID 122 (D): H 8.255 8.255 7.770 0.485 RESID 123 (A): N 122.347 122.347 121.261 1.086 RESID 123 (A): HA 4.172 4.172 4.125 0.048 RESID 123 (A): CA 52.081 52.081 54.815 -2.734 RESID 123 (A): CB 15.170 15.170 18.659 -3.489 RESID 123 (A): H 7.954 7.954 7.396 0.558 RESID 124 (V): N 121.576 121.576 117.484 4.092 RESID 124 (V): HA 3.512 3.512 3.766 -0.254 RESID 124 (V): CA 64.113 64.113 64.859 -0.746 RESID 124 (V): CB 28.266 28.266 31.191 -2.925 RESID 124 (V): H 8.626 8.626 7.783 0.843 RESID 125 (D): N 121.207 121.207 121.810 -0.603 RESID 125 (D): HA 4.315 4.315 4.318 -0.003 RESID 125 (D): CA 54.782 54.782 57.368 -2.586 RESID 125 (D): CB 36.847 36.847 40.853 -4.006 RESID 125 (D): H 9.157 9.157 8.121 1.036 RESID 126 (Q): N 117.824 117.824 118.075 -0.251 RESID 126 (Q): HA 4.059 4.059 4.109 -0.050 RESID 126 (Q): CA 55.444 55.444 57.526 -2.082 RESID 126 (Q): CB 25.930 25.930 28.532 -2.602 RESID 126 (Q): H 8.124 8.124 7.553 0.571 RESID 127 (A): N 122.709 122.709 123.465 -0.756 RESID 127 (A): HA 4.160 4.160 4.036 0.124 RESID 127 (A): CA 52.033 52.033 55.243 -3.210 RESID 127 (A): CB 17.106 17.106 18.125 -1.019 RESID 127 (A): H 7.950 7.950 7.688 0.262 RESID 128 (K): N 117.083 117.083 117.631 -0.548 RESID 128 (K): HA 3.823 3.823 4.065 -0.242 RESID 128 (K): CA 56.968 56.968 58.994 -2.026 RESID 128 (K): CB 29.792 29.792 32.114 -2.322 RESID 128 (K): H 8.412 8.412 8.196 0.216 RESID 129 (V): N 119.512 119.512 118.349 1.163 RESID 129 (V): HA 3.763 3.763 3.811 -0.048 RESID 129 (V): CA 63.073 63.073 65.531 -2.458 RESID 129 (V): CB 28.644 28.644 31.463 -2.819 RESID 129 (V): H 7.685 7.685 7.215 0.470 RESID 130 (L): N 120.658 120.658 119.810 0.848 RESID 130 (L): HA 4.101 4.101 4.012 0.089 RESID 130 (L): CA 54.457 54.457 57.494 -3.037 RESID 130 (L): CB 38.802 38.802 41.017 -2.215 RESID 130 (L): H 7.795 7.795 7.190 0.605 RESID 131 (A): N 120.271 120.271 121.419 -1.148 RESID 131 (A): HA 4.237 4.237 3.979 0.258 RESID 131 (A): CA 50.207 50.207 55.132 -4.925 RESID 131 (A): CB 16.125 16.125 18.419 -2.294 RESID 131 (A): H 8.018 8.018 8.186 -0.168 RESID 132 (N): N 115.024 115.024 115.584 -0.560 RESID 132 (N): HA 4.612 4.612 4.504 0.108 RESID 132 (N): CA 51.078 51.078 55.076 -3.998 RESID 132 (N): CB 35.462 35.462 37.731 -2.269 RESID 132 (N): H 7.831 7.831 7.979 -0.148 RESID 133 (L): N 119.337 119.337 117.568 1.769 RESID 133 (L): HA 4.341 4.341 4.119 0.222 RESID 133 (L): CA 52.302 52.302 55.496 -3.194 RESID 133 (L): CB 39.555 39.555 41.905 -2.350 RESID 133 (L): H 7.927 7.927 7.380 0.547 RESID 134 (A): N 123.399 123.399 120.685 2.714 RESID 134 (A): HA 4.318 4.318 4.204 0.114 RESID 134 (A): CA 49.341 49.341 52.252 -2.911 RESID 134 (A): CB 16.455 16.455 19.673 -3.218 RESID 134 (A): H 7.798 7.798 7.183 0.615 N HA C CA CB H RESID 3 (L): 2.881 -0.338 ----- -2.545 -3.032 -0.560 RESID 4 (D): -0.228 -0.338 ----- -2.502 -4.771 0.406 RESID 5 (R): -0.575 -0.299 ----- -4.205 -3.251 0.065 RESID 6 (T): -2.608 -0.684 ----- 0.792 -5.025 -0.096 RESID 7 (D): -2.910 -0.281 ----- -2.384 -4.210 0.053 RESID 8 (D): -0.530 0.099 ----- -4.194 -2.987 -0.795 RESID 9 (L): 9.131 -0.562 ----- -0.564 -3.985 0.112 RESID 10 (V): 5.139 -0.544 ----- -0.018 -3.712 -0.192 RESID 11 (Y): 4.008 -0.791 ----- 1.723 -2.264 -0.217 RESID 12 (L): -1.437 -0.053 ----- -1.097 -3.040 1.067 RESID 13 (N): -0.108 0.103 ----- -3.240 -2.557 0.527 RESID 14 (V): 3.420 -0.299 ----- 0.029 -3.581 1.222 RESID 15 (M): -2.469 0.107 ----- -4.678 -3.223 0.954 RESID 16 (E): 1.722 0.097 ----- -2.896 -2.746 0.324 RESID 17 (L): 1.677 -0.001 ----- -2.804 -3.476 0.481 RESID 18 (V): 1.821 -0.266 ----- -1.977 -2.219 0.971 RESID 19 (R): -0.255 -0.216 ----- -1.898 -3.413 0.525 RESID 20 (A): 0.948 -0.057 ----- -2.353 -3.609 0.431 RESID 21 (V): 0.141 -0.330 ----- -0.447 -4.046 0.113 RESID 22 (L): 3.034 0.106 ----- -2.128 -3.508 0.933 RESID 23 (E): -0.629 0.092 ----- -3.281 -3.130 0.215 RESID 24 (L): 6.050 -0.410 ----- -0.838 -3.284 -0.022 RESID 25 (K): -2.780 -0.100 ----- -2.544 -3.336 0.744 RESID 26 (N): -0.680 0.062 ----- -3.677 -2.964 0.177 RESID 27 (E): -1.888 0.218 ----- -3.562 -2.971 0.487 RESID 28 (L): -1.228 -0.187 ----- -2.328 -3.274 0.224 RESID 29 (S): 0.533 -0.296 ----- -0.781 -2.739 0.393 RESID 30 (Q): -2.456 0.079 ----- -3.815 -3.693 -0.227 RESID 31 (L): -0.243 -0.011 ----- -2.750 -3.517 -0.325 RESID 32 (P): ----- 0.215 ----- -3.308 -3.467 ----- RESID 33 (P): ----- 0.361 ----- -4.756 -2.970 ----- RESID 34 (E): 0.687 -0.236 ----- -0.463 -2.949 0.891 RESID 35 (G): -0.597 ----- ----- -2.109 ----- 0.957 RESID 36 (Y): 0.888 -0.310 ----- -1.163 -4.036 0.830 RESID 37 (V): -5.109 0.097 ----- -3.812 -2.977 -0.715 RESID 38 (V): 3.158 -0.261 ----- -1.663 -2.965 -0.516 RESID 39 (V): -4.128 -0.203 ----- -3.682 -3.570 -0.117 RESID 40 (V): -0.573 -0.071 ----- -2.896 -2.441 -0.725 RESID 41 (K): 2.866 0.036 ----- -3.346 -3.048 0.323 RESID 42 (N): 2.177 0.055 ----- -2.639 -3.464 0.265 RESID 43 (V): 3.308 -0.368 ----- -2.282 -2.840 -0.443 RESID 44 (G): 0.991 ----- ----- -0.699 ----- 0.747 RESID 45 (L): 2.629 -0.269 ----- -1.680 -3.509 0.334 RESID 46 (T): 2.464 -0.286 ----- -2.370 -3.630 0.410 RESID 47 (L): 4.871 -0.055 ----- -3.332 -2.749 0.829 RESID 48 (R): 4.512 -0.159 ----- -1.486 -3.098 0.341 RESID 49 (K): 1.529 -0.232 ----- -1.201 -4.106 0.309 RESID 50 (L): 5.215 -0.517 ----- -1.305 -3.846 0.342 RESID 51 (I): -1.358 -0.493 ----- -3.227 -4.381 0.427 RESID 52 (G): 1.420 ----- ----- -1.785 ----- -0.483 RESID 53 (S): -1.180 -0.003 ----- -3.153 -3.392 0.031 RESID 54 (V): 3.887 -0.392 ----- -1.477 -3.524 -0.116 RESID 55 (D): 2.586 0.041 ----- -1.863 -4.063 0.754 RESID 56 (D): -1.055 -0.161 ----- -2.543 -3.660 -0.312 RESID 57 (L): 4.051 -0.306 ----- -2.921 -1.904 -0.022 RESID 58 (L): -5.172 -0.334 ----- -2.495 -1.665 -0.306 RESID 59 (P): ----- -0.051 ----- -1.371 -2.845 ----- RESID 60 (S): -3.477 -0.215 ----- 0.622 -2.370 0.306 RESID 61 (L): 0.248 0.015 ----- -2.762 -5.421 0.536 RESID 62 (P): ----- -0.653 ----- -1.121 -4.274 ----- RESID 63 (S): ----- -0.029 ----- -2.538 -2.335 -0.464 RESID 64 (S): -3.906 -0.283 ----- -1.631 -3.268 0.142 RESID 65 (S): -1.435 -0.151 ----- -0.895 -2.042 -0.844 RESID 66 (R): -2.592 -0.520 ----- -1.993 -3.481 -0.245 RESID 67 (T): -1.245 -0.104 ----- -2.402 -2.966 -0.362 RESID 68 (E): 0.412 0.097 ----- -3.331 -3.024 -0.335 RESID 69 (I): 0.877 -0.203 ----- -2.934 -3.113 0.372 RESID 70 (E): 1.303 0.547 ----- -3.532 -2.845 0.766 RESID 71 (G): 0.458 ----- ----- -1.947 ----- 0.391 RESID 72 (T): -0.813 0.191 ----- -4.125 -3.828 -0.277 RESID 73 (Q): 4.039 -0.295 ----- -0.678 -1.283 0.173 RESID 74 (K): -0.961 -0.270 ----- -1.127 -3.829 0.464 RESID 75 (L): 1.821 -0.244 ----- -2.412 -2.873 -0.455 RESID 76 (L): -1.426 -0.265 ----- -1.702 -3.168 -0.005 RESID 77 (N): 1.358 -0.300 ----- -0.542 -3.868 -0.041 RESID 78 (K): 4.235 -0.345 ----- -1.560 -5.037 -0.014 RESID 79 (D): 1.363 -0.016 ----- -4.279 -4.838 1.141 RESID 80 (L): 9.635 -0.654 ----- -0.013 -2.968 0.795 RESID 81 (A): -2.411 -0.025 ----- -2.842 -3.749 0.146 RESID 82 (E): 0.848 0.065 ----- -2.539 -3.665 0.529 RESID 83 (L): -1.230 -0.174 ----- -2.252 -3.312 0.336 RESID 84 (I): 0.845 0.077 ----- -3.252 -2.734 0.222 RESID 85 (N): 0.979 0.050 ----- -2.448 -2.910 0.333 RESID 86 (K): -2.098 -0.043 ----- -3.466 -4.104 0.704 RESID 87 (M): 2.612 0.060 ----- -1.021 -2.869 0.951 RESID 88 (R): 2.226 0.034 ----- -2.311 -3.055 0.376 RESID 89 (L): 2.379 -0.348 ----- -0.758 -3.281 0.406 RESID 90 (A): 0.387 -0.069 ----- -2.425 -4.675 0.601 RESID 91 (Q): -0.139 -0.156 ----- -0.473 -2.382 0.506 RESID 92 (Q): -2.321 0.036 ----- -1.661 -3.490 0.127 RESID 93 (N): -5.516 0.219 ----- -3.458 -1.498 -1.037 RESID 94 (A): -1.121 -0.225 ----- -0.273 -4.382 -0.400 RESID 95 (V): -7.769 0.751 ----- -4.713 -1.775 -0.547 RESID 96 (T): -4.789 0.154 ----- -2.513 -2.636 0.193 RESID 98 (L): -0.940 0.388 ----- -4.793 -2.052 -0.212 RESID 99 (S): 1.851 0.053 ----- -3.576 -2.389 -0.182 RESID 100 (E): -0.305 0.126 ----- -2.662 -3.411 0.509 RESID 101 (E): 1.391 0.077 ----- -3.153 -3.574 0.166 RESID 102 (A): 0.047 0.026 ----- -2.800 -2.917 0.461 RESID 103 (K): 0.276 -0.264 ----- -2.377 -3.518 0.528 RESID 104 (R): 0.878 -0.025 ----- -2.065 -3.003 0.623 RESID 105 (Q): 0.529 0.029 ----- -1.774 -2.916 0.105 RESID 106 (M): 1.572 -0.299 ----- -2.054 -2.793 0.462 RESID 107 (L): 1.559 -0.013 ----- -2.680 -4.088 0.652 RESID 108 (T): 5.032 -0.108 ----- -1.613 -3.175 1.035 RESID 109 (A): -0.134 -0.254 ----- -1.720 -4.113 0.091 RESID 110 (S): 0.825 0.023 ----- -2.187 -3.785 0.679 RESID 111 (H): 3.213 0.010 ----- -1.258 -2.969 0.247 RESID 112 (T): 0.695 -0.313 ----- -2.583 -2.345 0.661 RESID 113 (L): -0.225 -0.210 ----- -1.787 -2.174 -0.975 RESID 114 (A): -2.490 -0.439 ----- -1.721 -3.944 -0.233 RESID 115 (V): 4.358 -0.040 ----- -2.715 -2.701 -0.225 RESID 116 (D): 1.260 0.174 ----- -2.423 -5.591 0.758 RESID 117 (A): 1.532 -0.009 ----- -2.659 -3.236 0.764 RESID 118 (K): 1.194 -0.152 ----- -2.579 -3.771 -0.293 RESID 119 (N): 1.452 -0.077 ----- -1.929 -4.231 0.402 RESID 120 (L): 1.333 -0.269 ----- -0.941 -4.642 0.121 RESID 121 (L): -0.979 -0.090 ----- -3.773 -2.336 -0.574 RESID 122 (D): -0.278 0.131 ----- -2.376 -3.405 0.485 RESID 123 (A): 1.086 0.048 ----- -2.734 -3.489 0.558 RESID 124 (V): 4.092 -0.254 ----- -0.746 -2.925 0.843 RESID 125 (D): -0.603 -0.003 ----- -2.586 -4.006 1.036 RESID 126 (Q): -0.251 -0.050 ----- -2.082 -2.602 0.571 RESID 127 (A): -0.756 0.124 ----- -3.210 -1.019 0.262 RESID 128 (K): -0.548 -0.242 ----- -2.026 -2.322 0.216 RESID 129 (V): 1.163 -0.048 ----- -2.458 -2.819 0.470 RESID 130 (L): 0.848 0.089 ----- -3.037 -2.215 0.605 RESID 131 (A): -1.148 0.258 ----- -4.925 -2.294 -0.168 RESID 132 (N): -0.560 0.108 ----- -3.998 -2.269 -0.148 RESID 133 (L): 1.769 0.222 ----- -3.194 -2.350 0.547 RESID 134 (A): 2.714 0.114 ----- -2.911 -3.218 0.615 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 127 Average Difference: -0.549 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 136 Average Difference: 0.101 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.573 ppm Count: 132 Average Difference: 2.277 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 3.342 ppm Count: 128 Average Difference: 3.243 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 128 Average Difference: -0.225 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 119.336 -1.705 RESID 2 (N): HA 4.616 4.616 4.915 -0.299 RESID 2 (N): CA 50.034 50.034 52.910 -2.877 RESID 2 (N): CB 35.343 35.343 39.181 -3.838 RESID 2 (N): H 8.308 8.308 8.373 -0.065 RESID 3 (L): N 122.294 122.294 119.765 2.529 RESID 3 (L): HA 4.243 4.243 4.647 -0.404 RESID 3 (L): CA 51.936 51.936 54.356 -2.421 RESID 3 (L): CB 39.287 39.287 42.294 -3.007 RESID 3 (L): H 7.915 7.915 8.249 -0.334 RESID 4 (D): N 121.420 121.420 121.252 0.168 RESID 4 (D): HA 4.475 4.475 4.785 -0.309 RESID 4 (D): CA 51.150 51.150 53.708 -2.558 RESID 4 (D): CB 37.933 37.933 40.984 -3.051 RESID 4 (D): H 8.397 8.397 8.040 0.357 RESID 5 (R): N 122.334 122.334 123.767 -1.433 RESID 5 (R): HA 4.228 4.228 4.588 -0.360 RESID 5 (R): CA 51.530 51.530 55.904 -4.374 RESID 5 (R): CB 27.182 27.182 30.265 -3.083 RESID 5 (R): H 8.471 8.471 8.601 -0.130 RESID 6 (T): N 116.759 116.759 110.319 6.440 RESID 6 (T): HA 3.835 3.835 4.587 -0.752 RESID 6 (T): CA 62.418 62.418 60.510 1.908 RESID 6 (T): CB 65.684 65.684 70.404 -4.720 RESID 6 (T): H 8.228 8.228 7.420 0.808 RESID 7 (D): N 120.457 120.457 119.921 0.536 RESID 7 (D): HA 4.553 4.553 4.739 -0.186 RESID 7 (D): CA 51.185 51.185 52.987 -1.802 RESID 7 (D): CB 37.478 37.478 41.118 -3.640 RESID 7 (D): H 8.555 8.555 8.397 0.158 RESID 8 (D): N 118.958 118.958 119.994 -1.036 RESID 8 (D): HA 4.628 4.628 4.570 0.058 RESID 8 (D): CA 49.884 49.884 54.414 -4.530 RESID 8 (D): CB 38.699 38.699 41.327 -2.628 RESID 8 (D): H 7.392 7.392 7.953 -0.561 RESID 9 (L): N 125.523 125.523 114.888 10.635 RESID 9 (L): HA 4.092 4.092 4.389 -0.297 RESID 9 (L): CA 54.660 54.660 54.811 -0.151 RESID 9 (L): CB 38.837 38.837 42.955 -4.118 RESID 9 (L): H 8.281 8.281 8.067 0.214 RESID 10 (V): N 119.407 119.407 119.883 -0.476 RESID 10 (V): HA 3.628 3.628 4.111 -0.483 RESID 10 (V): CA 63.749 63.749 64.326 -0.577 RESID 10 (V): CB 27.961 27.961 31.856 -3.895 RESID 10 (V): H 7.782 7.782 8.043 -0.261 RESID 11 (Y): N 119.726 119.726 114.526 5.200 RESID 11 (Y): HA 3.833 3.833 4.569 -0.736 RESID 11 (Y): CA 58.909 58.909 58.944 -0.035 RESID 11 (Y): CB 35.533 35.533 37.858 -2.325 RESID 11 (Y): H 7.886 7.886 7.998 -0.112 RESID 12 (L): N 118.175 118.175 119.029 -0.854 RESID 12 (L): HA 3.760 3.760 3.983 -0.223 RESID 12 (L): CA 55.180 55.180 56.300 -1.120 RESID 12 (L): CB 38.927 38.927 42.361 -3.434 RESID 12 (L): H 8.324 8.324 7.242 1.082 RESID 13 (N): N 117.097 117.097 117.220 -0.123 RESID 13 (N): HA 4.527 4.527 4.737 -0.210 RESID 13 (N): CA 52.950 52.950 55.440 -2.490 RESID 13 (N): CB 35.906 35.906 38.575 -2.669 RESID 13 (N): H 8.193 8.193 7.569 0.624 RESID 14 (V): N 123.078 123.078 120.312 2.766 RESID 14 (V): HA 3.480 3.480 3.840 -0.360 RESID 14 (V): CA 65.015 65.015 64.881 0.134 RESID 14 (V): CB 28.303 28.303 32.073 -3.770 RESID 14 (V): H 8.757 8.757 7.381 1.376 RESID 15 (M): N 116.703 116.703 119.721 -3.018 RESID 15 (M): HA 4.231 4.231 4.046 0.185 RESID 15 (M): CA 53.872 53.872 59.289 -5.417 RESID 15 (M): CB 29.138 29.138 32.421 -3.283 RESID 15 (M): H 8.269 8.269 7.304 0.965 RESID 16 (E): N 120.646 120.646 119.110 1.536 RESID 16 (E): HA 4.117 4.117 3.912 0.205 RESID 16 (E): CA 56.211 56.211 59.337 -3.126 RESID 16 (E): CB 26.381 26.381 29.238 -2.857 RESID 16 (E): H 8.063 8.063 7.801 0.262 RESID 17 (L): N 122.872 122.872 120.981 1.891 RESID 17 (L): HA 4.120 4.120 4.130 -0.010 RESID 17 (L): CA 55.203 55.203 58.123 -2.920 RESID 17 (L): CB 38.680 38.680 41.976 -3.296 RESID 17 (L): H 7.907 7.907 7.394 0.513 RESID 18 (V): N 119.138 119.138 117.789 1.349 RESID 18 (V): HA 3.346 3.346 3.733 -0.387 RESID 18 (V): CA 64.344 64.344 65.615 -1.271 RESID 18 (V): CB 28.696 28.696 30.887 -2.191 RESID 18 (V): H 8.691 8.691 7.737 0.954 RESID 19 (R): N 119.083 119.083 120.220 -1.137 RESID 19 (R): HA 3.946 3.946 4.195 -0.249 RESID 19 (R): CA 56.997 56.997 58.159 -1.162 RESID 19 (R): CB 26.827 26.827 29.807 -2.980 RESID 19 (R): H 8.109 8.109 8.275 -0.166 RESID 20 (A): N 121.844 121.844 122.443 -0.599 RESID 20 (A): HA 4.161 4.161 4.127 0.034 RESID 20 (A): CA 52.099 52.099 55.125 -3.026 RESID 20 (A): CB 15.068 15.068 18.089 -3.021 RESID 20 (A): H 8.101 8.101 8.346 -0.245 RESID 21 (V): N 117.623 117.623 118.334 -0.711 RESID 21 (V): HA 3.632 3.632 3.878 -0.246 RESID 21 (V): CA 63.618 63.618 64.627 -1.009 RESID 21 (V): CB 28.548 28.548 31.950 -3.402 RESID 21 (V): H 8.313 8.313 7.494 0.819 RESID 22 (L): N 122.709 122.709 120.524 2.185 RESID 22 (L): HA 4.074 4.074 3.921 0.153 RESID 22 (L): CA 55.019 55.019 57.719 -2.700 RESID 22 (L): CB 38.302 38.302 40.951 -2.649 RESID 22 (L): H 8.346 8.346 7.465 0.881 RESID 23 (E): N 119.283 119.283 118.646 0.637 RESID 23 (E): HA 4.124 4.124 4.035 0.089 RESID 23 (E): CA 55.981 55.981 59.628 -3.647 RESID 23 (E): CB 26.182 26.182 29.514 -3.332 RESID 23 (E): H 8.069 8.069 7.733 0.336 RESID 24 (L): N 120.064 120.064 116.854 3.210 RESID 24 (L): HA 3.980 3.980 4.195 -0.215 RESID 24 (L): CA 55.463 55.463 57.160 -1.697 RESID 24 (L): CB 38.323 38.323 41.360 -3.037 RESID 24 (L): H 7.609 7.609 7.397 0.212 RESID 25 (K): N 116.908 116.908 117.502 -0.594 RESID 25 (K): HA 3.818 3.818 3.886 -0.068 RESID 25 (K): CA 56.786 56.786 59.227 -2.441 RESID 25 (K): CB 28.943 28.943 32.167 -3.224 RESID 25 (K): H 7.857 7.857 7.497 0.360 RESID 26 (N): N 116.447 116.447 117.765 -1.318 RESID 26 (N): HA 4.536 4.536 4.599 -0.063 RESID 26 (N): CA 52.176 52.176 55.298 -3.123 RESID 26 (N): CB 35.530 35.530 38.907 -3.377 RESID 26 (N): H 7.961 7.961 7.767 0.194 RESID 27 (E): N 118.235 118.235 119.768 -1.533 RESID 27 (E): HA 4.380 4.380 4.313 0.067 RESID 27 (E): CA 54.473 54.473 56.846 -2.373 RESID 27 (E): CB 26.635 26.635 29.357 -2.722 RESID 27 (E): H 8.197 8.197 7.965 0.232 RESID 28 (L): N 119.309 119.309 120.405 -1.096 RESID 28 (L): HA 3.983 3.983 3.995 -0.012 RESID 28 (L): CA 55.210 55.210 57.661 -2.451 RESID 28 (L): CB 38.680 38.680 42.123 -3.443 RESID 28 (L): H 8.056 8.056 7.390 0.666 RESID 29 (S): N 111.270 111.270 110.123 1.147 RESID 29 (S): HA 4.258 4.258 4.658 -0.400 RESID 29 (S): CA 57.830 57.830 57.704 0.126 RESID 29 (S): CB 60.019 60.019 62.845 -2.826 RESID 29 (S): H 8.075 8.075 7.831 0.244 RESID 30 (Q): N 117.929 117.929 118.792 -0.863 RESID 30 (Q): HA 4.539 4.539 4.533 0.006 RESID 30 (Q): CA 52.480 52.480 55.981 -3.502 RESID 30 (Q): CB 27.102 27.102 31.149 -4.047 RESID 30 (Q): H 7.795 7.795 7.770 0.025 RESID 31 (L): N 122.454 122.454 120.874 1.580 RESID 31 (L): HA 4.664 4.664 4.854 -0.190 RESID 31 (L): CA 50.165 50.165 52.107 -1.942 RESID 31 (L): CB 38.701 38.701 44.943 -6.242 RESID 31 (L): H 7.644 7.644 7.653 -0.009 RESID 32 (P): HA 4.862 4.862 4.644 0.218 RESID 32 (P): CA 58.335 58.335 61.814 -3.479 RESID 32 (P): CB 27.508 27.508 30.737 -3.229 RESID 33 (P): HA 4.500 4.500 4.077 0.423 RESID 33 (P): CA 59.699 59.699 64.775 -5.075 RESID 33 (P): CB 28.911 28.911 31.872 -2.961 RESID 34 (E): N 116.183 116.183 118.094 -1.911 RESID 34 (E): HA 4.029 4.029 4.176 -0.147 RESID 34 (E): CA 55.817 55.817 57.684 -1.867 RESID 34 (E): CB 25.254 25.254 28.926 -3.672 RESID 34 (E): H 9.120 9.120 8.398 0.722 RESID 35 (G): N 107.066 107.066 107.065 0.001 RESID 35 (G): CA 42.921 42.921 45.894 -2.973 RESID 35 (G): H 8.314 8.314 7.368 0.946 RESID 36 (Y): N 119.346 119.346 118.715 0.631 RESID 36 (Y): HA 4.303 4.303 4.450 -0.147 RESID 36 (Y): CA 55.672 55.672 58.039 -2.367 RESID 36 (Y): CB 34.367 34.367 38.069 -3.702 RESID 36 (Y): H 7.781 7.781 7.035 0.746 RESID 37 (V): N 116.348 116.348 119.839 -3.491 RESID 37 (V): HA 3.827 3.827 3.901 -0.074 RESID 37 (V): CA 62.520 62.520 64.743 -2.223 RESID 37 (V): CB 28.643 28.643 31.252 -2.609 RESID 37 (V): H 7.378 7.378 7.746 -0.368 RESID 38 (V): N 119.494 119.494 113.582 5.912 RESID 38 (V): HA 3.666 3.666 4.058 -0.392 RESID 38 (V): CA 62.989 62.989 65.224 -2.235 RESID 38 (V): CB 28.817 28.817 31.412 -2.595 RESID 38 (V): H 7.200 7.200 7.510 -0.310 RESID 39 (V): N 117.094 117.094 121.179 -4.085 RESID 39 (V): HA 3.965 3.965 3.925 0.040 RESID 39 (V): CA 62.333 62.333 64.581 -2.248 RESID 39 (V): CB 28.518 28.518 31.568 -3.050 RESID 39 (V): H 7.163 7.163 7.176 -0.013 RESID 40 (V): N 119.702 119.702 119.440 0.262 RESID 40 (V): HA 3.534 3.534 3.550 -0.016 RESID 40 (V): CA 63.920 63.920 66.974 -3.054 RESID 40 (V): CB 28.382 28.382 31.024 -2.642 RESID 40 (V): H 7.949 7.949 8.711 -0.762 RESID 41 (K): N 122.322 122.322 119.574 2.748 RESID 41 (K): HA 4.047 4.047 3.983 0.064 RESID 41 (K): CA 56.827 56.827 60.117 -3.290 RESID 41 (K): CB 29.100 29.100 32.084 -2.985 RESID 41 (K): H 8.244 8.244 8.314 -0.070 RESID 42 (N): N 118.585 118.585 116.005 2.580 RESID 42 (N): HA 4.574 4.574 4.606 -0.032 RESID 42 (N): CA 53.248 53.248 54.878 -1.630 RESID 42 (N): CB 34.435 34.435 37.828 -3.393 RESID 42 (N): H 7.982 7.982 7.959 0.023 RESID 43 (V): N 122.328 122.328 117.970 4.358 RESID 43 (V): HA 3.524 3.524 4.103 -0.579 RESID 43 (V): CA 64.049 64.049 63.970 0.079 RESID 43 (V): CB 28.236 28.236 31.974 -3.737 RESID 43 (V): H 8.213 8.213 7.369 0.844 RESID 44 (G): N 106.414 106.414 106.599 -0.185 RESID 44 (G): CA 44.807 44.807 45.682 -0.875 RESID 44 (G): H 8.349 8.349 7.986 0.363 RESID 45 (L): N 123.430 123.430 119.728 3.702 RESID 45 (L): HA 4.131 4.131 4.266 -0.135 RESID 45 (L): CA 54.728 54.728 56.467 -1.739 RESID 45 (L): CB 38.718 38.718 42.009 -3.291 RESID 45 (L): H 8.203 8.203 7.823 0.380 RESID 46 (T): N 117.096 117.096 113.050 4.046 RESID 46 (T): HA 3.862 3.862 4.217 -0.355 RESID 46 (T): CA 63.646 63.646 65.732 -2.086 RESID 46 (T): CB 65.380 65.380 69.274 -3.894 RESID 46 (T): H 8.098 8.098 7.813 0.285 RESID 47 (L): N 123.627 123.627 119.195 4.432 RESID 47 (L): HA 4.059 4.059 4.106 -0.047 RESID 47 (L): CA 55.041 55.041 58.412 -3.371 RESID 47 (L): CB 38.072 38.072 40.860 -2.788 RESID 47 (L): H 8.665 8.665 7.845 0.820 RESID 48 (R): N 119.322 119.322 115.190 4.132 RESID 48 (R): HA 3.937 3.937 4.090 -0.153 RESID 48 (R): CA 56.798 56.798 58.354 -1.556 RESID 48 (R): CB 26.781 26.781 29.860 -3.079 RESID 48 (R): H 8.123 8.123 7.719 0.404 RESID 49 (K): N 120.295 120.295 118.993 1.302 RESID 49 (K): HA 4.049 4.049 4.298 -0.249 RESID 49 (K): CA 56.712 56.712 58.034 -1.322 RESID 49 (K): CB 29.249 29.249 33.334 -4.085 RESID 49 (K): H 7.685 7.685 7.347 0.338 RESID 50 (L): N 121.345 121.345 117.619 3.726 RESID 50 (L): HA 4.074 4.074 4.419 -0.345 RESID 50 (L): CA 55.024 55.024 57.054 -2.030 RESID 50 (L): CB 38.309 38.309 41.842 -3.533 RESID 50 (L): H 8.157 8.157 7.955 0.202 RESID 51 (I): N 120.276 120.276 120.129 0.147 RESID 51 (I): HA 3.418 3.418 3.633 -0.215 RESID 51 (I): CA 61.865 61.865 65.753 -3.888 RESID 51 (I): CB 33.184 33.184 37.554 -4.370 RESID 51 (I): H 8.981 8.981 8.729 0.252 RESID 52 (G): N 106.021 106.021 105.139 0.882 RESID 52 (G): CA 44.625 44.625 46.815 -2.190 RESID 52 (G): H 8.136 8.136 8.642 -0.506 RESID 53 (S): N 116.896 116.896 117.242 -0.346 RESID 53 (S): HA 4.348 4.348 4.397 -0.049 RESID 53 (S): CA 58.386 58.386 60.913 -2.527 RESID 53 (S): CB 59.840 59.840 63.465 -3.625 RESID 53 (S): H 8.113 8.113 8.125 -0.012 RESID 54 (V): N 123.810 123.810 121.651 2.159 RESID 54 (V): HA 3.622 3.622 3.994 -0.372 RESID 54 (V): CA 63.551 63.551 65.735 -2.184 RESID 54 (V): CB 28.573 28.573 32.390 -3.817 RESID 54 (V): H 7.789 7.789 7.255 0.534 RESID 55 (D): N 122.514 122.514 120.061 2.453 RESID 55 (D): HA 4.433 4.433 4.301 0.132 RESID 55 (D): CA 55.059 55.059 57.827 -2.768 RESID 55 (D): CB 36.787 36.787 40.871 -4.084 RESID 55 (D): H 8.626 8.626 8.714 -0.088 RESID 56 (D): N 116.790 116.790 119.234 -2.444 RESID 56 (D): HA 4.374 4.374 4.537 -0.163 RESID 56 (D): CA 53.527 53.527 55.994 -2.467 RESID 56 (D): CB 37.783 37.783 41.091 -3.308 RESID 56 (D): H 7.736 7.736 7.782 -0.046 RESID 57 (L): N 118.956 118.956 120.298 -1.342 RESID 57 (L): HA 4.363 4.363 4.403 -0.040 RESID 57 (L): CA 52.545 52.545 54.488 -1.943 RESID 57 (L): CB 40.602 40.602 42.121 -1.519 RESID 57 (L): H 7.358 7.358 7.745 -0.387 RESID 58 (L): N 119.411 119.411 123.809 -4.398 RESID 58 (L): HA 3.890 3.890 4.126 -0.236 RESID 58 (L): CA 57.257 57.257 60.524 -3.267 RESID 58 (L): CB 37.501 37.501 38.815 -1.314 RESID 58 (L): H 7.842 7.842 7.369 0.473 RESID 59 (P): HA 4.330 4.330 4.391 -0.061 RESID 59 (P): CA 62.566 62.566 64.143 -1.577 RESID 59 (P): CB 28.343 28.343 31.128 -2.785 RESID 60 (S): N 110.513 110.513 113.716 -3.203 RESID 60 (S): HA 4.350 4.350 4.435 -0.085 RESID 60 (S): CA 58.446 58.446 59.317 -0.871 RESID 60 (S): CB 61.153 61.153 64.167 -3.014 RESID 60 (S): H 8.117 8.117 7.949 0.168 RESID 61 (L): N 122.023 122.023 116.999 5.024 RESID 61 (L): HA 4.683 4.683 4.933 -0.250 RESID 61 (L): CA 49.389 49.389 51.661 -2.272 RESID 61 (L): CB 37.633 37.633 42.456 -4.823 RESID 61 (L): H 7.802 7.802 7.314 0.488 RESID 62 (P): HA 4.008 4.008 4.716 -0.708 RESID 62 (P): CA 61.194 61.194 62.312 -1.118 RESID 62 (P): CB 28.385 28.385 32.772 -4.387 RESID 63 (S): HA 4.416 4.416 4.117 0.299 RESID 63 (S): CA 56.891 56.891 61.870 -4.979 RESID 63 (S): CB 59.896 59.896 62.581 -2.686 RESID 63 (S): H 7.985 7.985 8.634 -0.649 RESID 64 (S): N 115.279 115.279 115.723 -0.444 RESID 64 (S): HA 4.255 4.255 4.334 -0.079 RESID 64 (S): CA 57.906 57.906 60.483 -2.577 RESID 64 (S): CB 59.627 59.627 62.927 -3.300 RESID 64 (S): H 8.550 8.550 8.157 0.393 RESID 65 (S): N 117.829 117.829 114.749 3.080 RESID 65 (S): HA 4.541 4.541 4.708 -0.167 RESID 65 (S): CA 57.789 57.789 59.506 -1.717 RESID 65 (S): CB 61.171 61.171 64.698 -3.526 RESID 65 (S): H 7.510 7.510 7.928 -0.418 RESID 66 (R): N 120.276 120.276 124.308 -4.032 RESID 66 (R): HA 3.742 3.742 3.928 -0.186 RESID 66 (R): CA 57.510 57.510 60.572 -3.062 RESID 66 (R): CB 26.890 26.890 30.075 -3.185 RESID 66 (R): H 7.804 7.804 7.818 -0.014 RESID 67 (T): N 113.506 113.506 114.453 -0.947 RESID 67 (T): HA 3.974 3.974 4.010 -0.036 RESID 67 (T): CA 63.482 63.482 66.150 -2.668 RESID 67 (T): CB 65.385 65.385 67.717 -2.332 RESID 67 (T): H 7.995 7.995 7.730 0.265 RESID 68 (E): N 122.251 122.251 120.705 1.546 RESID 68 (E): HA 4.121 4.121 4.126 -0.005 RESID 68 (E): CA 56.197 56.197 58.848 -2.651 RESID 68 (E): CB 26.520 26.520 29.250 -2.730 RESID 68 (E): H 7.907 7.907 7.867 0.040 RESID 69 (I): N 121.022 121.022 121.518 -0.496 RESID 69 (I): HA 3.493 3.493 3.740 -0.247 RESID 69 (I): CA 62.668 62.668 66.069 -3.401 RESID 69 (I): CB 34.837 34.837 38.198 -3.361 RESID 69 (I): H 7.907 7.907 8.790 -0.883 RESID 70 (E): N 120.946 120.946 119.678 1.268 RESID 70 (E): HA 4.498 4.498 3.973 0.525 RESID 70 (E): CA 56.082 56.082 59.364 -3.282 RESID 70 (E): CB 26.601 26.601 29.522 -2.921 RESID 70 (E): H 8.932 8.932 8.437 0.495 RESID 71 (G): N 106.288 106.288 105.591 0.697 RESID 71 (G): CA 44.197 44.197 46.176 -1.979 RESID 71 (G): H 8.049 8.049 7.503 0.546 RESID 72 (T): N 119.521 119.521 119.074 0.447 RESID 72 (T): HA 4.106 4.106 4.119 -0.013 RESID 72 (T): CA 63.268 63.268 66.222 -2.954 RESID 72 (T): CB 65.029 65.029 68.574 -3.545 RESID 72 (T): H 7.943 7.943 8.070 -0.127 RESID 73 (Q): N 122.305 122.305 117.872 4.433 RESID 73 (Q): HA 3.773 3.773 4.043 -0.270 RESID 73 (Q): CA 57.686 57.686 57.713 -0.027 RESID 73 (Q): CB 27.041 27.041 27.966 -0.925 RESID 73 (Q): H 8.472 8.472 8.343 0.129 RESID 74 (K): N 117.470 117.470 118.862 -1.392 RESID 74 (K): HA 4.045 4.045 4.237 -0.192 RESID 74 (K): CA 56.876 56.876 58.137 -1.261 RESID 74 (K): CB 28.951 28.951 32.330 -3.379 RESID 74 (K): H 7.769 7.769 7.813 -0.044 RESID 75 (L): N 121.770 121.770 118.668 3.102 RESID 75 (L): HA 4.066 4.066 4.354 -0.288 RESID 75 (L): CA 54.945 54.945 56.988 -2.043 RESID 75 (L): CB 38.549 38.549 41.219 -2.670 RESID 75 (L): H 7.670 7.670 7.673 -0.003 RESID 76 (L): N 118.590 118.590 119.488 -0.898 RESID 76 (L): HA 4.111 4.111 4.187 -0.076 RESID 76 (L): CA 55.200 55.200 56.428 -1.228 RESID 76 (L): CB 38.446 38.446 41.637 -3.191 RESID 76 (L): H 7.985 7.985 7.532 0.453 RESID 77 (N): N 116.292 116.292 115.025 1.267 RESID 77 (N): HA 4.448 4.448 4.785 -0.337 RESID 77 (N): CA 53.609 53.609 54.128 -0.519 RESID 77 (N): CB 35.496 35.496 39.465 -3.969 RESID 77 (N): H 7.620 7.620 7.683 -0.063 RESID 78 (K): N 124.328 124.328 119.372 4.956 RESID 78 (K): HA 4.092 4.092 4.518 -0.426 RESID 78 (K): CA 56.706 56.706 57.546 -0.840 RESID 78 (K): CB 28.745 28.745 33.760 -5.015 RESID 78 (K): H 7.939 7.939 7.584 0.355 RESID 79 (D): N 120.664 120.664 120.429 0.235 RESID 79 (D): HA 4.333 4.333 4.469 -0.136 RESID 79 (D): CA 52.584 52.584 56.652 -4.068 RESID 79 (D): CB 35.446 35.446 40.617 -5.171 RESID 79 (D): H 9.135 9.135 7.970 1.165 RESID 80 (L): N 122.863 122.863 112.864 9.999 RESID 80 (L): HA 4.065 4.065 4.576 -0.511 RESID 80 (L): CA 55.030 55.030 55.857 -0.827 RESID 80 (L): CB 37.735 37.735 40.626 -2.891 RESID 80 (L): H 8.397 8.397 7.572 0.825 RESID 81 (A): N 121.604 121.604 123.955 -2.351 RESID 81 (A): HA 4.027 4.027 3.954 0.073 RESID 81 (A): CA 52.448 52.448 55.406 -2.958 RESID 81 (A): CB 14.402 14.402 18.047 -3.645 RESID 81 (A): H 7.730 7.730 8.188 -0.458 RESID 82 (E): N 118.196 118.196 116.681 1.515 RESID 82 (E): HA 4.289 4.289 4.138 0.151 RESID 82 (E): CA 55.821 55.821 58.850 -3.029 RESID 82 (E): CB 26.299 26.299 29.290 -2.991 RESID 82 (E): H 8.223 8.223 8.155 0.068 RESID 83 (L): N 121.033 121.033 121.770 -0.737 RESID 83 (L): HA 3.955 3.955 4.153 -0.198 RESID 83 (L): CA 55.624 55.624 57.481 -1.857 RESID 83 (L): CB 38.483 38.483 41.807 -3.324 RESID 83 (L): H 7.905 7.905 7.579 0.326 RESID 84 (I): N 119.483 119.483 118.698 0.785 RESID 84 (I): HA 3.560 3.560 3.449 0.111 RESID 84 (I): CA 62.834 62.834 66.087 -3.253 RESID 84 (I): CB 34.702 34.702 37.282 -2.580 RESID 84 (I): H 8.534 8.534 8.548 -0.014 RESID 85 (N): N 118.591 118.591 117.941 0.650 RESID 85 (N): HA 4.454 4.454 4.354 0.100 RESID 85 (N): CA 53.765 53.765 56.266 -2.501 RESID 85 (N): CB 35.462 35.462 38.377 -2.915 RESID 85 (N): H 8.154 8.154 7.678 0.476 RESID 86 (K): N 117.823 117.823 120.154 -2.331 RESID 86 (K): HA 4.097 4.097 4.074 0.023 RESID 86 (K): CA 54.888 54.888 58.185 -3.297 RESID 86 (K): CB 28.268 28.268 32.132 -3.864 RESID 86 (K): H 8.533 8.533 7.789 0.744 RESID 87 (M): N 122.900 122.900 119.678 3.222 RESID 87 (M): HA 4.386 4.386 4.223 0.163 RESID 87 (M): CA 56.165 56.165 58.726 -2.561 RESID 87 (M): CB 29.519 29.519 32.553 -3.034 RESID 87 (M): H 8.739 8.739 7.925 0.814 RESID 88 (R): N 119.722 119.722 117.731 1.991 RESID 88 (R): HA 4.119 4.119 3.995 0.124 RESID 88 (R): CA 56.287 56.287 58.877 -2.590 RESID 88 (R): CB 26.511 26.511 29.863 -3.352 RESID 88 (R): H 8.291 8.291 7.845 0.447 RESID 89 (L): N 119.699 119.699 118.208 1.491 RESID 89 (L): HA 4.072 4.072 4.401 -0.329 RESID 89 (L): CA 54.821 54.821 55.762 -0.941 RESID 89 (L): CB 38.657 38.657 41.914 -3.257 RESID 89 (L): H 7.754 7.754 7.617 0.137 RESID 90 (A): N 122.323 122.323 123.901 -1.578 RESID 90 (A): HA 4.035 4.035 4.052 -0.017 RESID 90 (A): CA 52.219 52.219 54.924 -2.705 RESID 90 (A): CB 14.806 14.806 18.733 -3.927 RESID 90 (A): H 8.146 8.146 7.778 0.368 RESID 91 (Q): N 116.848 116.848 115.468 1.380 RESID 91 (Q): HA 3.996 3.996 4.346 -0.350 RESID 91 (Q): CA 55.339 55.339 54.608 0.731 RESID 91 (Q): CB 26.112 26.112 28.319 -2.207 RESID 91 (Q): H 8.235 8.235 7.637 0.598 RESID 92 (Q): N 118.019 118.019 120.544 -2.525 RESID 92 (Q): HA 4.135 4.135 4.181 -0.046 RESID 92 (Q): CA 54.773 54.773 56.432 -1.659 RESID 92 (Q): CB 26.012 26.012 29.732 -3.720 RESID 92 (Q): H 8.045 8.045 7.313 0.732 RESID 93 (N): N 115.968 115.968 121.418 -5.450 RESID 93 (N): HA 4.807 4.807 4.574 0.233 RESID 93 (N): CA 50.779 50.779 53.529 -2.750 RESID 93 (N): CB 35.656 35.656 37.453 -1.798 RESID 93 (N): H 7.823 7.823 8.657 -0.834 RESID 94 (A): N 123.239 123.239 124.791 -1.552 RESID 94 (A): HA 4.288 4.288 4.584 -0.296 RESID 94 (A): CA 51.725 51.725 51.366 0.359 RESID 94 (A): CB 16.092 16.092 20.980 -4.888 RESID 94 (A): H 7.645 7.645 7.974 -0.329 RESID 95 (V): N 111.959 111.959 113.928 -1.969 RESID 95 (V): HA 4.453 4.453 4.333 0.120 RESID 95 (V): CA 58.251 58.251 63.043 -4.792 RESID 95 (V): CB 28.512 28.512 32.038 -3.526 RESID 95 (V): H 7.891 7.891 8.083 -0.192 RESID 96 (T): N 113.698 113.698 116.412 -2.714 RESID 96 (T): HA 4.631 4.631 4.487 0.144 RESID 96 (T): CA 58.630 58.630 61.771 -3.141 RESID 96 (T): CB 68.174 68.174 68.623 -0.449 RESID 96 (T): H 7.773 7.773 7.807 -0.034 RESID 98 (L): N 122.520 122.520 121.619 0.901 RESID 98 (L): HA 4.509 4.509 4.184 0.325 RESID 98 (L): CA 51.924 51.924 56.672 -4.748 RESID 98 (L): CB 39.400 39.400 42.028 -2.628 RESID 98 (L): H 7.929 7.929 8.090 -0.161 RESID 99 (S): N 116.908 116.908 114.726 2.182 RESID 99 (S): HA 4.063 4.063 4.107 -0.044 RESID 99 (S): CA 57.959 57.959 61.486 -3.527 RESID 99 (S): CB 60.553 60.553 62.401 -1.848 RESID 99 (S): H 7.890 7.890 8.484 -0.594 RESID 100 (E): N 120.438 120.438 121.534 -1.096 RESID 100 (E): HA 4.048 4.048 4.068 -0.020 RESID 100 (E): CA 56.661 56.661 59.058 -2.397 RESID 100 (E): CB 26.074 26.074 29.356 -3.282 RESID 100 (E): H 8.483 8.483 7.773 0.710 RESID 101 (E): N 121.245 121.245 119.224 2.021 RESID 101 (E): HA 4.118 4.118 4.248 -0.130 RESID 101 (E): CA 56.036 56.036 58.239 -2.203 RESID 101 (E): CB 26.068 26.068 30.046 -3.978 RESID 101 (E): H 8.265 8.265 8.002 0.263 RESID 102 (A): N 121.752 121.752 122.630 -0.878 RESID 102 (A): HA 4.090 4.090 4.107 -0.017 RESID 102 (A): CA 52.069 52.069 54.822 -2.753 RESID 102 (A): CB 15.195 15.195 18.302 -3.107 RESID 102 (A): H 8.299 8.299 8.120 0.179 RESID 103 (K): N 119.164 119.164 117.240 1.924 RESID 103 (K): HA 3.776 3.776 4.011 -0.235 RESID 103 (K): CA 57.444 57.444 59.585 -2.141 RESID 103 (K): CB 29.058 29.058 32.607 -3.549 RESID 103 (K): H 8.162 8.162 8.174 -0.012 RESID 104 (R): N 119.658 119.658 116.050 3.608 RESID 104 (R): HA 3.938 3.938 4.203 -0.265 RESID 104 (R): CA 56.860 56.860 58.356 -1.496 RESID 104 (R): CB 26.574 26.574 29.849 -3.275 RESID 104 (R): H 8.124 8.124 7.526 0.598 RESID 105 (Q): N 118.041 118.041 118.666 -0.625 RESID 105 (Q): HA 4.119 4.119 4.242 -0.123 RESID 105 (Q): CA 56.087 56.087 57.552 -1.465 RESID 105 (Q): CB 25.114 25.114 28.785 -3.671 RESID 105 (Q): H 8.239 8.239 7.709 0.530 RESID 106 (M): N 120.652 120.652 114.877 5.775 RESID 106 (M): HA 3.874 3.874 4.553 -0.679 RESID 106 (M): CA 56.806 56.806 57.925 -1.119 RESID 106 (M): CB 29.684 29.684 32.690 -3.006 RESID 106 (M): H 8.018 8.018 7.809 0.209 RESID 107 (L): N 121.392 121.392 120.831 0.561 RESID 107 (L): HA 3.975 3.975 4.333 -0.358 RESID 107 (L): CA 55.240 55.240 56.991 -1.751 RESID 107 (L): CB 37.729 37.729 41.760 -4.031 RESID 107 (L): H 8.347 8.347 7.699 0.648 RESID 108 (T): N 118.592 118.592 113.833 4.759 RESID 108 (T): HA 4.001 4.001 4.057 -0.056 RESID 108 (T): CA 63.629 63.629 65.161 -1.532 RESID 108 (T): CB 65.560 65.560 68.698 -3.138 RESID 108 (T): H 8.554 8.554 7.734 0.820 RESID 109 (A): N 123.471 123.471 121.511 1.960 RESID 109 (A): HA 4.248 4.248 4.440 -0.192 RESID 109 (A): CA 51.865 51.865 53.628 -1.763 RESID 109 (A): CB 15.003 15.003 18.550 -3.547 RESID 109 (A): H 7.931 7.931 7.964 -0.033 RESID 110 (S): N 116.087 116.087 115.847 0.240 RESID 110 (S): HA 4.048 4.048 4.053 -0.005 RESID 110 (S): CA 59.406 59.406 62.757 -3.351 RESID 110 (S): CB 59.468 59.468 62.935 -3.467 RESID 110 (S): H 8.362 8.362 7.694 0.668 RESID 111 (H): N 123.445 123.445 120.372 3.073 RESID 111 (H): HA 4.256 4.256 4.256 -0.000 RESID 111 (H): CA 57.122 57.122 58.212 -1.089 RESID 111 (H): CB 26.863 26.863 29.763 -2.900 RESID 111 (H): H 8.022 8.022 7.771 0.251 RESID 112 (T): N 115.601 115.601 115.776 -0.175 RESID 112 (T): HA 3.674 3.674 3.931 -0.257 RESID 112 (T): CA 63.525 63.525 66.034 -2.509 RESID 112 (T): CB 66.081 66.081 68.647 -2.566 RESID 112 (T): H 8.185 8.185 7.855 0.330 RESID 113 (L): N 119.695 119.695 119.778 -0.083 RESID 113 (L): HA 4.258 4.258 4.266 -0.008 RESID 113 (L): CA 55.454 55.454 57.224 -1.770 RESID 113 (L): CB 39.351 39.351 41.772 -2.421 RESID 113 (L): H 7.129 7.129 7.764 -0.635 RESID 114 (A): N 119.562 119.562 121.307 -1.745 RESID 114 (A): HA 3.835 3.835 4.275 -0.440 RESID 114 (A): CA 52.446 52.446 54.173 -1.727 RESID 114 (A): CB 15.110 15.110 19.478 -4.368 RESID 114 (A): H 7.474 7.474 7.696 -0.222 RESID 115 (V): N 120.076 120.076 117.929 2.147 RESID 115 (V): HA 3.420 3.420 3.618 -0.198 RESID 115 (V): CA 63.466 63.466 65.450 -1.984 RESID 115 (V): CB 28.592 28.592 30.970 -2.378 RESID 115 (V): H 8.088 8.088 8.528 -0.440 RESID 116 (D): N 120.644 120.644 118.891 1.753 RESID 116 (D): HA 4.535 4.535 4.428 0.107 RESID 116 (D): CA 54.112 54.112 56.812 -2.700 RESID 116 (D): CB 35.328 35.328 40.794 -5.466 RESID 116 (D): H 8.538 8.538 7.687 0.851 RESID 117 (A): N 124.024 124.024 120.911 3.113 RESID 117 (A): HA 3.957 3.957 4.224 -0.267 RESID 117 (A): CA 52.394 52.394 54.416 -2.022 RESID 117 (A): CB 15.116 15.116 18.307 -3.191 RESID 117 (A): H 8.441 8.441 7.345 1.096 RESID 118 (K): N 118.777 118.777 117.261 1.516 RESID 118 (K): HA 3.932 3.932 4.319 -0.387 RESID 118 (K): CA 56.394 56.394 57.837 -1.443 RESID 118 (K): CB 28.451 28.451 32.330 -3.878 RESID 118 (K): H 7.633 7.633 7.794 -0.161 RESID 119 (N): N 119.142 119.142 117.830 1.312 RESID 119 (N): HA 4.533 4.533 4.696 -0.163 RESID 119 (N): CA 52.995 52.995 54.466 -1.471 RESID 119 (N): CB 34.084 34.084 38.722 -4.638 RESID 119 (N): H 8.224 8.224 7.446 0.778 RESID 120 (L): N 123.090 123.090 122.563 0.527 RESID 120 (L): HA 4.117 4.117 4.439 -0.322 RESID 120 (L): CA 55.325 55.325 56.835 -1.510 RESID 120 (L): CB 37.463 37.463 41.597 -4.134 RESID 120 (L): H 8.112 8.112 8.052 0.060 RESID 121 (L): N 120.452 120.452 119.911 0.541 RESID 121 (L): HA 3.835 3.835 3.970 -0.135 RESID 121 (L): CA 55.202 55.202 57.906 -2.704 RESID 121 (L): CB 38.602 38.602 41.663 -3.061 RESID 121 (L): H 7.838 7.838 7.660 0.178 RESID 122 (D): N 117.456 117.456 118.516 -1.060 RESID 122 (D): HA 4.371 4.371 4.398 -0.027 RESID 122 (D): CA 54.605 54.605 57.171 -2.566 RESID 122 (D): CB 37.188 37.188 40.849 -3.661 RESID 122 (D): H 8.255 8.255 8.171 0.084 RESID 123 (A): N 122.347 122.347 122.449 -0.102 RESID 123 (A): HA 4.172 4.172 3.993 0.179 RESID 123 (A): CA 52.081 52.081 55.092 -3.011 RESID 123 (A): CB 15.170 15.170 18.644 -3.474 RESID 123 (A): H 7.954 7.954 7.263 0.691 RESID 124 (V): N 121.576 121.576 116.972 4.604 RESID 124 (V): HA 3.512 3.512 3.732 -0.220 RESID 124 (V): CA 64.113 64.113 65.698 -1.585 RESID 124 (V): CB 28.266 28.266 31.005 -2.739 RESID 124 (V): H 8.626 8.626 8.012 0.614 RESID 125 (D): N 121.207 121.207 120.346 0.861 RESID 125 (D): HA 4.315 4.315 4.297 0.018 RESID 125 (D): CA 54.782 54.782 57.545 -2.763 RESID 125 (D): CB 36.847 36.847 40.788 -3.941 RESID 125 (D): H 9.157 9.157 7.726 1.431 RESID 126 (Q): N 117.824 117.824 116.953 0.871 RESID 126 (Q): HA 4.059 4.059 4.361 -0.302 RESID 126 (Q): CA 55.444 55.444 57.466 -2.022 RESID 126 (Q): CB 25.930 25.930 29.467 -3.537 RESID 126 (Q): H 8.124 8.124 7.511 0.613 RESID 127 (A): N 122.709 122.709 124.665 -1.956 RESID 127 (A): HA 4.160 4.160 3.980 0.180 RESID 127 (A): CA 52.033 52.033 55.313 -3.280 RESID 127 (A): CB 17.106 17.106 18.352 -1.246 RESID 127 (A): H 7.950 7.950 7.697 0.253 RESID 128 (K): N 117.083 117.083 116.736 0.347 RESID 128 (K): HA 3.823 3.823 4.062 -0.239 RESID 128 (K): CA 56.968 56.968 59.255 -2.287 RESID 128 (K): CB 29.792 29.792 32.435 -2.643 RESID 128 (K): H 8.412 8.412 7.971 0.441 RESID 129 (V): N 119.512 119.512 118.271 1.241 RESID 129 (V): HA 3.763 3.763 3.852 -0.089 RESID 129 (V): CA 63.073 63.073 65.670 -2.597 RESID 129 (V): CB 28.644 28.644 32.098 -3.454 RESID 129 (V): H 7.685 7.685 7.394 0.291 RESID 130 (L): N 120.658 120.658 120.578 0.080 RESID 130 (L): HA 4.101 4.101 4.086 0.015 RESID 130 (L): CA 54.457 54.457 56.942 -2.485 RESID 130 (L): CB 38.802 38.802 41.120 -2.318 RESID 130 (L): H 7.795 7.795 8.369 -0.574 RESID 131 (A): N 120.271 120.271 121.217 -0.946 RESID 131 (A): HA 4.237 4.237 4.102 0.135 RESID 131 (A): CA 50.207 50.207 54.682 -4.475 RESID 131 (A): CB 16.125 16.125 18.411 -2.286 RESID 131 (A): H 8.018 8.018 7.917 0.101 RESID 132 (N): N 115.024 115.024 115.748 -0.724 RESID 132 (N): HA 4.612 4.612 4.538 0.074 RESID 132 (N): CA 51.078 51.078 55.185 -4.107 RESID 132 (N): CB 35.462 35.462 38.593 -3.131 RESID 132 (N): H 7.831 7.831 7.746 0.085 RESID 133 (L): N 119.337 119.337 118.459 0.878 RESID 133 (L): HA 4.341 4.341 4.210 0.131 RESID 133 (L): CA 52.302 52.302 55.804 -3.502 RESID 133 (L): CB 39.555 39.555 42.307 -2.752 RESID 133 (L): H 7.927 7.927 7.519 0.408 RESID 134 (A): N 123.399 123.399 120.225 3.174 RESID 134 (A): HA 4.318 4.318 4.417 -0.099 RESID 134 (A): CA 49.341 49.341 51.478 -2.137 RESID 134 (A): CB 16.455 16.455 20.591 -4.136 RESID 134 (A): H 7.798 7.798 7.223 0.575 N HA C CA CB H RESID 3 (L): 2.529 -0.404 ----- -2.421 -3.007 -0.334 RESID 4 (D): 0.168 -0.309 ----- -2.558 -3.051 0.357 RESID 5 (R): -1.433 -0.360 ----- -4.374 -3.083 -0.130 RESID 6 (T): 6.440 -0.752 ----- 1.908 -4.720 0.808 RESID 7 (D): 0.536 -0.186 ----- -1.802 -3.640 0.158 RESID 8 (D): -1.036 0.058 ----- -4.530 -2.628 -0.561 RESID 9 (L): 10.635 -0.297 ----- -0.151 -4.118 0.214 RESID 10 (V): -0.476 -0.483 ----- -0.577 -3.895 -0.261 RESID 11 (Y): 5.200 -0.736 ----- -0.035 -2.325 -0.112 RESID 12 (L): -0.854 -0.223 ----- -1.120 -3.434 1.082 RESID 13 (N): -0.123 -0.210 ----- -2.490 -2.669 0.624 RESID 14 (V): 2.766 -0.360 ----- 0.134 -3.770 1.376 RESID 15 (M): -3.018 0.185 ----- -5.417 -3.283 0.965 RESID 16 (E): 1.536 0.205 ----- -3.126 -2.857 0.262 RESID 17 (L): 1.891 -0.010 ----- -2.920 -3.296 0.513 RESID 18 (V): 1.349 -0.387 ----- -1.271 -2.191 0.954 RESID 19 (R): -1.137 -0.249 ----- -1.162 -2.980 -0.166 RESID 20 (A): -0.599 0.034 ----- -3.026 -3.021 -0.245 RESID 21 (V): -0.711 -0.246 ----- -1.009 -3.402 0.819 RESID 22 (L): 2.185 0.153 ----- -2.700 -2.649 0.881 RESID 23 (E): 0.637 0.089 ----- -3.647 -3.332 0.336 RESID 24 (L): 3.210 -0.215 ----- -1.697 -3.037 0.212 RESID 25 (K): -0.594 -0.068 ----- -2.441 -3.224 0.360 RESID 26 (N): -1.318 -0.063 ----- -3.123 -3.377 0.194 RESID 27 (E): -1.533 0.067 ----- -2.373 -2.722 0.232 RESID 28 (L): -1.096 -0.012 ----- -2.451 -3.443 0.666 RESID 29 (S): 1.147 -0.400 ----- 0.126 -2.826 0.244 RESID 30 (Q): -0.863 0.006 ----- -3.502 -4.047 0.025 RESID 31 (L): 1.580 -0.190 ----- -1.942 -6.242 -0.009 RESID 32 (P): ----- 0.218 ----- -3.479 -3.229 ----- RESID 33 (P): ----- 0.423 ----- -5.075 -2.961 ----- RESID 34 (E): -1.911 -0.147 ----- -1.867 -3.672 0.722 RESID 35 (G): 0.001 ----- ----- -2.973 ----- 0.946 RESID 36 (Y): 0.631 -0.147 ----- -2.367 -3.702 0.746 RESID 37 (V): -3.491 -0.074 ----- -2.223 -2.609 -0.368 RESID 38 (V): 5.912 -0.392 ----- -2.235 -2.595 -0.310 RESID 39 (V): -4.085 0.040 ----- -2.248 -3.050 -0.013 RESID 40 (V): 0.262 -0.016 ----- -3.054 -2.642 -0.762 RESID 41 (K): 2.748 0.064 ----- -3.290 -2.985 -0.070 RESID 42 (N): 2.580 -0.032 ----- -1.630 -3.393 0.023 RESID 43 (V): 4.358 -0.579 ----- 0.079 -3.737 0.844 RESID 44 (G): -0.185 ----- ----- -0.875 ----- 0.363 RESID 45 (L): 3.702 -0.135 ----- -1.739 -3.291 0.380 RESID 46 (T): 4.046 -0.355 ----- -2.086 -3.894 0.285 RESID 47 (L): 4.432 -0.047 ----- -3.371 -2.788 0.820 RESID 48 (R): 4.132 -0.153 ----- -1.556 -3.079 0.404 RESID 49 (K): 1.302 -0.249 ----- -1.322 -4.085 0.338 RESID 50 (L): 3.726 -0.345 ----- -2.030 -3.533 0.202 RESID 51 (I): 0.147 -0.215 ----- -3.888 -4.370 0.252 RESID 52 (G): 0.882 ----- ----- -2.190 ----- -0.506 RESID 53 (S): -0.346 -0.049 ----- -2.527 -3.625 -0.012 RESID 54 (V): 2.159 -0.372 ----- -2.184 -3.817 0.534 RESID 55 (D): 2.453 0.132 ----- -2.768 -4.084 -0.088 RESID 56 (D): -2.444 -0.163 ----- -2.467 -3.308 -0.046 RESID 57 (L): -1.342 -0.040 ----- -1.943 -1.519 -0.387 RESID 58 (L): -4.398 -0.236 ----- -3.267 -1.314 0.473 RESID 59 (P): ----- -0.061 ----- -1.577 -2.785 ----- RESID 60 (S): -3.203 -0.085 ----- -0.871 -3.014 0.168 RESID 61 (L): 5.024 -0.250 ----- -2.272 -4.823 0.488 RESID 62 (P): ----- -0.708 ----- -1.118 -4.387 ----- RESID 63 (S): ----- 0.299 ----- -4.979 -2.686 -0.649 RESID 64 (S): -0.444 -0.079 ----- -2.577 -3.300 0.393 RESID 65 (S): 3.080 -0.167 ----- -1.717 -3.526 -0.418 RESID 66 (R): -4.032 -0.186 ----- -3.062 -3.185 -0.014 RESID 67 (T): -0.947 -0.036 ----- -2.668 -2.332 0.265 RESID 68 (E): 1.546 -0.005 ----- -2.651 -2.730 0.040 RESID 69 (I): -0.496 -0.247 ----- -3.401 -3.361 -0.883 RESID 70 (E): 1.268 0.525 ----- -3.282 -2.921 0.495 RESID 71 (G): 0.697 ----- ----- -1.979 ----- 0.546 RESID 72 (T): 0.447 -0.013 ----- -2.954 -3.545 -0.127 RESID 73 (Q): 4.433 -0.270 ----- -0.027 -0.925 0.129 RESID 74 (K): -1.392 -0.192 ----- -1.261 -3.379 -0.044 RESID 75 (L): 3.102 -0.288 ----- -2.043 -2.670 -0.003 RESID 76 (L): -0.898 -0.076 ----- -1.228 -3.191 0.453 RESID 77 (N): 1.267 -0.337 ----- -0.519 -3.969 -0.063 RESID 78 (K): 4.956 -0.426 ----- -0.840 -5.015 0.355 RESID 79 (D): 0.235 -0.136 ----- -4.068 -5.171 1.165 RESID 80 (L): 9.999 -0.511 ----- -0.827 -2.891 0.825 RESID 81 (A): -2.351 0.073 ----- -2.958 -3.645 -0.458 RESID 82 (E): 1.515 0.151 ----- -3.029 -2.991 0.068 RESID 83 (L): -0.737 -0.198 ----- -1.857 -3.324 0.326 RESID 84 (I): 0.785 0.111 ----- -3.253 -2.580 -0.014 RESID 85 (N): 0.650 0.100 ----- -2.501 -2.915 0.476 RESID 86 (K): -2.331 0.023 ----- -3.297 -3.864 0.744 RESID 87 (M): 3.222 0.163 ----- -2.561 -3.034 0.814 RESID 88 (R): 1.991 0.124 ----- -2.590 -3.352 0.447 RESID 89 (L): 1.491 -0.329 ----- -0.941 -3.257 0.137 RESID 90 (A): -1.578 -0.017 ----- -2.705 -3.927 0.368 RESID 91 (Q): 1.380 -0.350 ----- 0.731 -2.207 0.598 RESID 92 (Q): -2.525 -0.046 ----- -1.659 -3.720 0.732 RESID 93 (N): -5.450 0.233 ----- -2.750 -1.798 -0.834 RESID 94 (A): -1.552 -0.296 ----- 0.359 -4.888 -0.329 RESID 95 (V): -1.969 0.120 ----- -4.792 -3.526 -0.192 RESID 96 (T): -2.714 0.144 ----- -3.141 -0.449 -0.034 RESID 98 (L): 0.901 0.325 ----- -4.748 -2.628 -0.161 RESID 99 (S): 2.182 -0.044 ----- -3.527 -1.848 -0.594 RESID 100 (E): -1.096 -0.020 ----- -2.397 -3.282 0.710 RESID 101 (E): 2.021 -0.130 ----- -2.203 -3.978 0.263 RESID 102 (A): -0.878 -0.017 ----- -2.753 -3.107 0.179 RESID 103 (K): 1.924 -0.235 ----- -2.141 -3.549 -0.012 RESID 104 (R): 3.608 -0.265 ----- -1.496 -3.275 0.598 RESID 105 (Q): -0.625 -0.123 ----- -1.465 -3.671 0.530 RESID 106 (M): 5.775 -0.679 ----- -1.119 -3.006 0.209 RESID 107 (L): 0.561 -0.358 ----- -1.751 -4.031 0.648 RESID 108 (T): 4.759 -0.056 ----- -1.532 -3.138 0.820 RESID 109 (A): 1.960 -0.192 ----- -1.763 -3.547 -0.033 RESID 110 (S): 0.240 -0.005 ----- -3.351 -3.467 0.668 RESID 111 (H): 3.073 -0.000 ----- -1.089 -2.900 0.251 RESID 112 (T): -0.175 -0.257 ----- -2.509 -2.566 0.330 RESID 113 (L): -0.083 -0.008 ----- -1.770 -2.421 -0.635 RESID 114 (A): -1.745 -0.440 ----- -1.727 -4.368 -0.222 RESID 115 (V): 2.147 -0.198 ----- -1.984 -2.378 -0.440 RESID 116 (D): 1.753 0.107 ----- -2.700 -5.466 0.851 RESID 117 (A): 3.113 -0.267 ----- -2.022 -3.191 1.096 RESID 118 (K): 1.516 -0.387 ----- -1.443 -3.878 -0.161 RESID 119 (N): 1.312 -0.163 ----- -1.471 -4.638 0.778 RESID 120 (L): 0.527 -0.322 ----- -1.510 -4.134 0.060 RESID 121 (L): 0.541 -0.135 ----- -2.704 -3.061 0.178 RESID 122 (D): -1.060 -0.027 ----- -2.566 -3.661 0.084 RESID 123 (A): -0.102 0.179 ----- -3.011 -3.474 0.691 RESID 124 (V): 4.604 -0.220 ----- -1.585 -2.739 0.614 RESID 125 (D): 0.861 0.018 ----- -2.763 -3.941 1.431 RESID 126 (Q): 0.871 -0.302 ----- -2.022 -3.537 0.613 RESID 127 (A): -1.956 0.180 ----- -3.280 -1.246 0.253 RESID 128 (K): 0.347 -0.239 ----- -2.287 -2.643 0.441 RESID 129 (V): 1.241 -0.089 ----- -2.597 -3.454 0.291 RESID 130 (L): 0.080 0.015 ----- -2.485 -2.318 -0.574 RESID 131 (A): -0.946 0.135 ----- -4.475 -2.286 0.101 RESID 132 (N): -0.724 0.074 ----- -4.107 -3.131 0.085 RESID 133 (L): 0.878 0.131 ----- -3.502 -2.752 0.408 RESID 134 (A): 3.174 -0.099 ----- -2.137 -4.136 0.575 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 127 Average Difference: -0.832 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 136 Average Difference: 0.116 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.559 ppm Count: 132 Average Difference: 2.258 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 3.366 ppm Count: 128 Average Difference: 3.262 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 128 Average Difference: -0.243 +/- 0.465 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 119.851 -2.220 RESID 2 (N): HA 4.616 4.616 4.881 -0.265 RESID 2 (N): CA 50.034 50.034 52.962 -2.928 RESID 2 (N): CB 35.343 35.343 38.360 -3.017 RESID 2 (N): H 8.308 8.308 8.490 -0.182 RESID 3 (L): N 122.294 122.294 124.863 -2.569 RESID 3 (L): HA 4.243 4.243 4.421 -0.178 RESID 3 (L): CA 51.936 51.936 54.242 -2.306 RESID 3 (L): CB 39.287 39.287 41.650 -2.363 RESID 3 (L): H 7.915 7.915 8.120 -0.205 RESID 4 (D): N 121.420 121.420 124.826 -3.406 RESID 4 (D): HA 4.475 4.475 4.457 0.018 RESID 4 (D): CA 51.150 51.150 54.561 -3.411 RESID 4 (D): CB 37.933 37.933 40.564 -2.631 RESID 4 (D): H 8.397 8.397 8.504 -0.107 RESID 5 (R): N 122.334 122.334 123.773 -1.439 RESID 5 (R): HA 4.228 4.228 4.525 -0.297 RESID 5 (R): CA 51.530 51.530 55.326 -3.796 RESID 5 (R): CB 27.182 27.182 31.995 -4.813 RESID 5 (R): H 8.471 8.471 8.339 0.132 RESID 6 (T): N 116.759 116.759 115.272 1.487 RESID 6 (T): HA 3.835 3.835 4.034 -0.199 RESID 6 (T): CA 62.418 62.418 63.490 -1.073 RESID 6 (T): CB 65.684 65.684 68.836 -3.152 RESID 6 (T): H 8.228 8.228 8.088 0.140 RESID 7 (D): N 120.457 120.457 121.235 -0.778 RESID 7 (D): HA 4.553 4.553 4.460 0.093 RESID 7 (D): CA 51.185 51.185 54.498 -3.313 RESID 7 (D): CB 37.478 37.478 40.389 -2.911 RESID 7 (D): H 8.555 8.555 8.230 0.325 RESID 8 (D): N 118.958 118.958 117.304 1.654 RESID 8 (D): HA 4.628 4.628 4.414 0.214 RESID 8 (D): CA 49.884 49.884 55.070 -5.186 RESID 8 (D): CB 38.699 38.699 40.212 -1.513 RESID 8 (D): H 7.392 7.392 8.719 -1.327 RESID 9 (L): N 125.523 125.523 112.781 12.742 RESID 9 (L): HA 4.092 4.092 4.234 -0.142 RESID 9 (L): CA 54.660 54.660 56.618 -1.958 RESID 9 (L): CB 38.837 38.837 42.175 -3.338 RESID 9 (L): H 8.281 8.281 7.815 0.466 RESID 10 (V): N 119.407 119.407 120.735 -1.328 RESID 10 (V): HA 3.628 3.628 3.683 -0.055 RESID 10 (V): CA 63.749 63.749 66.528 -2.779 RESID 10 (V): CB 27.961 27.961 31.287 -3.326 RESID 10 (V): H 7.782 7.782 7.918 -0.136 RESID 11 (Y): N 119.726 119.726 114.031 5.695 RESID 11 (Y): HA 3.833 3.833 4.454 -0.621 RESID 11 (Y): CA 58.909 58.909 58.353 0.556 RESID 11 (Y): CB 35.533 35.533 37.715 -2.182 RESID 11 (Y): H 7.886 7.886 7.758 0.128 RESID 12 (L): N 118.175 118.175 119.714 -1.539 RESID 12 (L): HA 3.760 3.760 3.940 -0.180 RESID 12 (L): CA 55.180 55.180 55.987 -0.807 RESID 12 (L): CB 38.927 38.927 42.136 -3.209 RESID 12 (L): H 8.324 8.324 7.273 1.051 RESID 13 (N): N 117.097 117.097 117.113 -0.016 RESID 13 (N): HA 4.527 4.527 4.702 -0.175 RESID 13 (N): CA 52.950 52.950 55.150 -2.200 RESID 13 (N): CB 35.906 35.906 39.564 -3.658 RESID 13 (N): H 8.193 8.193 7.979 0.214 RESID 14 (V): N 123.078 123.078 121.763 1.315 RESID 14 (V): HA 3.480 3.480 3.918 -0.438 RESID 14 (V): CA 65.015 65.015 64.164 0.851 RESID 14 (V): CB 28.303 28.303 31.755 -3.452 RESID 14 (V): H 8.757 8.757 7.437 1.320 RESID 15 (M): N 116.703 116.703 119.474 -2.771 RESID 15 (M): HA 4.231 4.231 4.032 0.199 RESID 15 (M): CA 53.872 53.872 59.687 -5.815 RESID 15 (M): CB 29.138 29.138 32.230 -3.092 RESID 15 (M): H 8.269 8.269 7.832 0.437 RESID 16 (E): N 120.646 120.646 118.835 1.811 RESID 16 (E): HA 4.117 4.117 3.902 0.215 RESID 16 (E): CA 56.211 56.211 59.040 -2.829 RESID 16 (E): CB 26.381 26.381 29.374 -2.993 RESID 16 (E): H 8.063 8.063 8.227 -0.164 RESID 17 (L): N 122.872 122.872 121.004 1.868 RESID 17 (L): HA 4.120 4.120 4.037 0.083 RESID 17 (L): CA 55.203 55.203 57.958 -2.755 RESID 17 (L): CB 38.680 38.680 41.932 -3.252 RESID 17 (L): H 7.907 7.907 7.412 0.495 RESID 18 (V): N 119.138 119.138 116.907 2.231 RESID 18 (V): HA 3.346 3.346 3.658 -0.312 RESID 18 (V): CA 64.344 64.344 65.757 -1.413 RESID 18 (V): CB 28.696 28.696 31.026 -2.329 RESID 18 (V): H 8.691 8.691 7.766 0.925 RESID 19 (R): N 119.083 119.083 118.702 0.381 RESID 19 (R): HA 3.946 3.946 4.241 -0.295 RESID 19 (R): CA 56.997 56.997 58.108 -1.111 RESID 19 (R): CB 26.827 26.827 30.337 -3.510 RESID 19 (R): H 8.109 8.109 7.725 0.384 RESID 20 (A): N 121.844 121.844 120.990 0.854 RESID 20 (A): HA 4.161 4.161 4.521 -0.360 RESID 20 (A): CA 52.099 52.099 53.938 -1.839 RESID 20 (A): CB 15.068 15.068 19.116 -4.048 RESID 20 (A): H 8.101 8.101 7.672 0.429 RESID 21 (V): N 117.623 117.623 117.601 0.022 RESID 21 (V): HA 3.632 3.632 3.985 -0.353 RESID 21 (V): CA 63.618 63.618 63.943 -0.325 RESID 21 (V): CB 28.548 28.548 32.325 -3.777 RESID 21 (V): H 8.313 8.313 7.753 0.560 RESID 22 (L): N 122.709 122.709 118.288 4.421 RESID 22 (L): HA 4.074 4.074 4.159 -0.085 RESID 22 (L): CA 55.019 55.019 56.162 -1.143 RESID 22 (L): CB 38.302 38.302 42.339 -4.037 RESID 22 (L): H 8.346 8.346 7.490 0.856 RESID 23 (E): N 119.283 119.283 119.607 -0.324 RESID 23 (E): HA 4.124 4.124 4.101 0.023 RESID 23 (E): CA 55.981 55.981 58.953 -2.972 RESID 23 (E): CB 26.182 26.182 29.334 -3.152 RESID 23 (E): H 8.069 8.069 8.017 0.052 RESID 24 (L): N 120.064 120.064 113.512 6.552 RESID 24 (L): HA 3.980 3.980 4.529 -0.549 RESID 24 (L): CA 55.463 55.463 55.635 -0.172 RESID 24 (L): CB 38.323 38.323 41.545 -3.222 RESID 24 (L): H 7.609 7.609 7.764 -0.155 RESID 25 (K): N 116.908 116.908 119.896 -2.988 RESID 25 (K): HA 3.818 3.818 4.005 -0.187 RESID 25 (K): CA 56.786 56.786 59.036 -2.250 RESID 25 (K): CB 28.943 28.943 32.652 -3.709 RESID 25 (K): H 7.857 7.857 7.464 0.393 RESID 26 (N): N 116.447 116.447 117.920 -1.473 RESID 26 (N): HA 4.536 4.536 4.498 0.038 RESID 26 (N): CA 52.176 52.176 55.614 -3.438 RESID 26 (N): CB 35.530 35.530 38.609 -3.079 RESID 26 (N): H 7.961 7.961 7.868 0.093 RESID 27 (E): N 118.235 118.235 119.134 -0.899 RESID 27 (E): HA 4.380 4.380 4.608 -0.228 RESID 27 (E): CA 54.473 54.473 55.831 -1.358 RESID 27 (E): CB 26.635 26.635 29.044 -2.409 RESID 27 (E): H 8.197 8.197 7.642 0.555 RESID 28 (L): N 119.309 119.309 120.659 -1.350 RESID 28 (L): HA 3.983 3.983 4.038 -0.055 RESID 28 (L): CA 55.210 55.210 57.142 -1.932 RESID 28 (L): CB 38.680 38.680 41.965 -3.285 RESID 28 (L): H 8.056 8.056 7.440 0.616 RESID 29 (S): N 111.270 111.270 111.278 -0.008 RESID 29 (S): HA 4.258 4.258 4.592 -0.334 RESID 29 (S): CA 57.830 57.830 58.547 -0.717 RESID 29 (S): CB 60.019 60.019 62.877 -2.858 RESID 29 (S): H 8.075 8.075 7.976 0.099 RESID 30 (Q): N 117.929 117.929 118.922 -0.993 RESID 30 (Q): HA 4.539 4.539 4.532 0.007 RESID 30 (Q): CA 52.480 52.480 56.628 -4.148 RESID 30 (Q): CB 27.102 27.102 30.908 -3.806 RESID 30 (Q): H 7.795 7.795 8.198 -0.403 RESID 31 (L): N 122.454 122.454 119.734 2.720 RESID 31 (L): HA 4.664 4.664 4.980 -0.316 RESID 31 (L): CA 50.165 50.165 51.589 -1.424 RESID 31 (L): CB 38.701 38.701 43.895 -5.194 RESID 31 (L): H 7.644 7.644 7.686 -0.042 RESID 32 (P): HA 4.862 4.862 4.681 0.181 RESID 32 (P): CA 58.335 58.335 61.828 -3.493 RESID 32 (P): CB 27.508 27.508 30.922 -3.414 RESID 33 (P): HA 4.500 4.500 4.411 0.089 RESID 33 (P): CA 59.699 59.699 64.772 -5.073 RESID 33 (P): CB 28.911 28.911 32.108 -3.197 RESID 34 (E): N 116.183 116.183 116.620 -0.437 RESID 34 (E): HA 4.029 4.029 4.295 -0.266 RESID 34 (E): CA 55.817 55.817 56.308 -0.491 RESID 34 (E): CB 25.254 25.254 28.041 -2.787 RESID 34 (E): H 9.120 9.120 8.389 0.731 RESID 35 (G): N 107.066 107.066 107.769 -0.703 RESID 35 (G): CA 42.921 42.921 45.025 -2.104 RESID 35 (G): H 8.314 8.314 7.501 0.813 RESID 36 (Y): N 119.346 119.346 119.056 0.290 RESID 36 (Y): HA 4.303 4.303 4.642 -0.339 RESID 36 (Y): CA 55.672 55.672 57.678 -2.006 RESID 36 (Y): CB 34.367 34.367 38.136 -3.769 RESID 36 (Y): H 7.781 7.781 7.314 0.467 RESID 37 (V): N 116.348 116.348 119.374 -3.026 RESID 37 (V): HA 3.827 3.827 3.755 0.072 RESID 37 (V): CA 62.520 62.520 65.459 -2.939 RESID 37 (V): CB 28.643 28.643 31.407 -2.764 RESID 37 (V): H 7.378 7.378 7.487 -0.109 RESID 38 (V): N 119.494 119.494 115.937 3.557 RESID 38 (V): HA 3.666 3.666 3.895 -0.229 RESID 38 (V): CA 62.989 62.989 63.957 -0.968 RESID 38 (V): CB 28.817 28.817 31.120 -2.303 RESID 38 (V): H 7.200 7.200 7.922 -0.722 RESID 39 (V): N 117.094 117.094 120.072 -2.978 RESID 39 (V): HA 3.965 3.965 3.772 0.193 RESID 39 (V): CA 62.333 62.333 66.101 -3.768 RESID 39 (V): CB 28.518 28.518 31.613 -3.095 RESID 39 (V): H 7.163 7.163 7.591 -0.428 RESID 40 (V): N 119.702 119.702 120.462 -0.760 RESID 40 (V): HA 3.534 3.534 3.559 -0.025 RESID 40 (V): CA 63.920 63.920 67.108 -3.188 RESID 40 (V): CB 28.382 28.382 31.201 -2.819 RESID 40 (V): H 7.949 7.949 8.479 -0.530 RESID 41 (K): N 122.322 122.322 119.221 3.101 RESID 41 (K): HA 4.047 4.047 4.037 0.010 RESID 41 (K): CA 56.827 56.827 59.556 -2.729 RESID 41 (K): CB 29.100 29.100 32.264 -3.164 RESID 41 (K): H 8.244 8.244 7.774 0.470 RESID 42 (N): N 118.585 118.585 117.013 1.572 RESID 42 (N): HA 4.574 4.574 4.533 0.041 RESID 42 (N): CA 53.248 53.248 55.422 -2.174 RESID 42 (N): CB 34.435 34.435 38.223 -3.788 RESID 42 (N): H 7.982 7.982 7.752 0.230 RESID 43 (V): N 122.328 122.328 117.222 5.106 RESID 43 (V): HA 3.524 3.524 4.067 -0.543 RESID 43 (V): CA 64.049 64.049 65.273 -1.224 RESID 43 (V): CB 28.236 28.236 31.678 -3.442 RESID 43 (V): H 8.213 8.213 8.243 -0.030 RESID 44 (G): N 106.414 106.414 106.769 -0.355 RESID 44 (G): CA 44.807 44.807 45.274 -0.467 RESID 44 (G): H 8.349 8.349 7.710 0.639 RESID 45 (L): N 123.430 123.430 119.409 4.021 RESID 45 (L): HA 4.131 4.131 4.466 -0.335 RESID 45 (L): CA 54.728 54.728 56.473 -1.745 RESID 45 (L): CB 38.718 38.718 42.682 -3.964 RESID 45 (L): H 8.203 8.203 7.676 0.527 RESID 46 (T): N 117.096 117.096 114.768 2.328 RESID 46 (T): HA 3.862 3.862 4.089 -0.227 RESID 46 (T): CA 63.646 63.646 66.858 -3.212 RESID 46 (T): CB 65.380 65.380 68.926 -3.546 RESID 46 (T): H 8.098 8.098 7.929 0.169 RESID 47 (L): N 123.627 123.627 119.103 4.524 RESID 47 (L): HA 4.059 4.059 4.216 -0.157 RESID 47 (L): CA 55.041 55.041 57.249 -2.208 RESID 47 (L): CB 38.072 38.072 42.136 -4.064 RESID 47 (L): H 8.665 8.665 7.818 0.847 RESID 48 (R): N 119.322 119.322 114.190 5.132 RESID 48 (R): HA 3.937 3.937 4.279 -0.342 RESID 48 (R): CA 56.798 56.798 56.958 -0.160 RESID 48 (R): CB 26.781 26.781 30.142 -3.361 RESID 48 (R): H 8.123 8.123 7.907 0.216 RESID 49 (K): N 120.295 120.295 120.026 0.269 RESID 49 (K): HA 4.049 4.049 4.259 -0.210 RESID 49 (K): CA 56.712 56.712 58.588 -1.876 RESID 49 (K): CB 29.249 29.249 33.005 -3.756 RESID 49 (K): H 7.685 7.685 7.547 0.138 RESID 50 (L): N 121.345 121.345 119.043 2.302 RESID 50 (L): HA 4.074 4.074 4.149 -0.075 RESID 50 (L): CA 55.024 55.024 58.093 -3.069 RESID 50 (L): CB 38.309 38.309 41.456 -3.147 RESID 50 (L): H 8.157 8.157 7.828 0.329 RESID 51 (I): N 120.276 120.276 119.444 0.832 RESID 51 (I): HA 3.418 3.418 3.741 -0.323 RESID 51 (I): CA 61.865 61.865 64.175 -2.311 RESID 51 (I): CB 33.184 33.184 37.392 -4.208 RESID 51 (I): H 8.981 8.981 7.900 1.081 RESID 52 (G): N 106.021 106.021 106.274 -0.253 RESID 52 (G): CA 44.625 44.625 46.218 -1.593 RESID 52 (G): H 8.136 8.136 7.817 0.319 RESID 53 (S): N 116.896 116.896 116.139 0.757 RESID 53 (S): HA 4.348 4.348 4.535 -0.187 RESID 53 (S): CA 58.386 58.386 60.696 -2.310 RESID 53 (S): CB 59.840 59.840 64.359 -4.519 RESID 53 (S): H 8.113 8.113 7.890 0.223 RESID 54 (V): N 123.810 123.810 120.403 3.407 RESID 54 (V): HA 3.622 3.622 4.192 -0.570 RESID 54 (V): CA 63.551 63.551 64.891 -1.340 RESID 54 (V): CB 28.573 28.573 32.474 -3.901 RESID 54 (V): H 7.789 7.789 7.402 0.387 RESID 55 (D): N 122.514 122.514 121.867 0.647 RESID 55 (D): HA 4.433 4.433 4.414 0.019 RESID 55 (D): CA 55.059 55.059 56.830 -1.771 RESID 55 (D): CB 36.787 36.787 40.835 -4.048 RESID 55 (D): H 8.626 8.626 8.014 0.612 RESID 56 (D): N 116.790 116.790 118.165 -1.375 RESID 56 (D): HA 4.374 4.374 4.556 -0.182 RESID 56 (D): CA 53.527 53.527 55.586 -2.059 RESID 56 (D): CB 37.783 37.783 40.941 -3.158 RESID 56 (D): H 7.736 7.736 8.541 -0.805 RESID 57 (L): N 118.956 118.956 120.130 -1.174 RESID 57 (L): HA 4.363 4.363 4.337 0.026 RESID 57 (L): CA 52.545 52.545 55.151 -2.606 RESID 57 (L): CB 40.602 40.602 42.575 -1.974 RESID 57 (L): H 7.358 7.358 7.344 0.014 RESID 58 (L): N 119.411 119.411 123.557 -4.146 RESID 58 (L): HA 3.890 3.890 4.099 -0.209 RESID 58 (L): CA 57.257 57.257 60.364 -3.107 RESID 58 (L): CB 37.501 37.501 39.026 -1.525 RESID 58 (L): H 7.842 7.842 7.737 0.105 RESID 59 (P): HA 4.330 4.330 4.386 -0.056 RESID 59 (P): CA 62.566 62.566 64.202 -1.636 RESID 59 (P): CB 28.343 28.343 31.416 -3.072 RESID 60 (S): N 110.513 110.513 114.503 -3.990 RESID 60 (S): HA 4.350 4.350 4.641 -0.291 RESID 60 (S): CA 58.446 58.446 58.487 -0.041 RESID 60 (S): CB 61.153 61.153 63.803 -2.650 RESID 60 (S): H 8.117 8.117 7.814 0.303 RESID 61 (L): N 122.023 122.023 121.517 0.506 RESID 61 (L): HA 4.683 4.683 4.728 -0.045 RESID 61 (L): CA 49.389 49.389 51.841 -2.452 RESID 61 (L): CB 37.633 37.633 43.282 -5.649 RESID 61 (L): H 7.802 7.802 7.230 0.572 RESID 62 (P): HA 4.008 4.008 4.622 -0.614 RESID 62 (P): CA 61.194 61.194 62.306 -1.112 RESID 62 (P): CB 28.385 28.385 32.303 -3.918 RESID 63 (S): HA 4.416 4.416 4.569 -0.153 RESID 63 (S): CA 56.891 56.891 59.405 -2.514 RESID 63 (S): CB 59.896 59.896 61.441 -1.544 RESID 63 (S): H 7.985 7.985 8.455 -0.470 RESID 64 (S): N 115.279 115.279 117.476 -2.197 RESID 64 (S): HA 4.255 4.255 4.482 -0.227 RESID 64 (S): CA 57.906 57.906 59.673 -1.767 RESID 64 (S): CB 59.627 59.627 62.803 -3.176 RESID 64 (S): H 8.550 8.550 8.109 0.441 RESID 65 (S): N 117.829 117.829 119.762 -1.933 RESID 65 (S): HA 4.541 4.541 4.302 0.239 RESID 65 (S): CA 57.789 57.789 60.784 -2.995 RESID 65 (S): CB 61.171 61.171 62.862 -1.691 RESID 65 (S): H 7.510 7.510 8.425 -0.915 RESID 66 (R): N 120.276 120.276 120.161 0.115 RESID 66 (R): HA 3.742 3.742 4.013 -0.271 RESID 66 (R): CA 57.510 57.510 59.360 -1.850 RESID 66 (R): CB 26.890 26.890 30.056 -3.166 RESID 66 (R): H 7.804 7.804 7.764 0.040 RESID 67 (T): N 113.506 113.506 112.866 0.640 RESID 67 (T): HA 3.974 3.974 4.332 -0.358 RESID 67 (T): CA 63.482 63.482 65.341 -1.859 RESID 67 (T): CB 65.385 65.385 68.883 -3.498 RESID 67 (T): H 7.995 7.995 7.662 0.333 RESID 68 (E): N 122.251 122.251 123.166 -0.915 RESID 68 (E): HA 4.121 4.121 4.119 0.002 RESID 68 (E): CA 56.197 56.197 58.571 -2.374 RESID 68 (E): CB 26.520 26.520 29.254 -2.734 RESID 68 (E): H 7.907 7.907 7.779 0.128 RESID 69 (I): N 121.022 121.022 118.208 2.814 RESID 69 (I): HA 3.493 3.493 3.818 -0.325 RESID 69 (I): CA 62.668 62.668 64.691 -2.023 RESID 69 (I): CB 34.837 34.837 38.395 -3.558 RESID 69 (I): H 7.907 7.907 7.620 0.287 RESID 70 (E): N 120.946 120.946 119.569 1.377 RESID 70 (E): HA 4.498 4.498 4.000 0.498 RESID 70 (E): CA 56.082 56.082 59.433 -3.351 RESID 70 (E): CB 26.601 26.601 29.360 -2.759 RESID 70 (E): H 8.932 8.932 7.911 1.021 RESID 71 (G): N 106.288 106.288 104.022 2.266 RESID 71 (G): CA 44.197 44.197 45.510 -1.312 RESID 71 (G): H 8.049 8.049 7.440 0.609 RESID 72 (T): N 119.521 119.521 118.247 1.274 RESID 72 (T): HA 4.106 4.106 4.232 -0.126 RESID 72 (T): CA 63.268 63.268 65.939 -2.671 RESID 72 (T): CB 65.029 65.029 69.440 -4.411 RESID 72 (T): H 7.943 7.943 7.675 0.268 RESID 73 (Q): N 122.305 122.305 118.956 3.349 RESID 73 (Q): HA 3.773 3.773 4.000 -0.227 RESID 73 (Q): CA 57.686 57.686 58.073 -0.387 RESID 73 (Q): CB 27.041 27.041 28.210 -1.169 RESID 73 (Q): H 8.472 8.472 8.441 0.031 RESID 74 (K): N 117.470 117.470 116.470 1.000 RESID 74 (K): HA 4.045 4.045 4.163 -0.118 RESID 74 (K): CA 56.876 56.876 58.227 -1.351 RESID 74 (K): CB 28.951 28.951 31.842 -2.891 RESID 74 (K): H 7.769 7.769 8.031 -0.262 RESID 75 (L): N 121.770 121.770 119.403 2.367 RESID 75 (L): HA 4.066 4.066 4.336 -0.270 RESID 75 (L): CA 54.945 54.945 56.932 -1.987 RESID 75 (L): CB 38.549 38.549 41.296 -2.747 RESID 75 (L): H 7.670 7.670 7.596 0.074 RESID 76 (L): N 118.590 118.590 119.080 -0.490 RESID 76 (L): HA 4.111 4.111 4.387 -0.276 RESID 76 (L): CA 55.200 55.200 56.317 -1.117 RESID 76 (L): CB 38.446 38.446 41.626 -3.180 RESID 76 (L): H 7.985 7.985 7.601 0.384 RESID 77 (N): N 116.292 116.292 115.408 0.884 RESID 77 (N): HA 4.448 4.448 4.753 -0.305 RESID 77 (N): CA 53.609 53.609 54.209 -0.600 RESID 77 (N): CB 35.496 35.496 39.407 -3.911 RESID 77 (N): H 7.620 7.620 7.577 0.043 RESID 78 (K): N 124.328 124.328 120.000 4.328 RESID 78 (K): HA 4.092 4.092 4.484 -0.392 RESID 78 (K): CA 56.706 56.706 57.985 -1.279 RESID 78 (K): CB 28.745 28.745 34.210 -5.465 RESID 78 (K): H 7.939 7.939 7.639 0.300 RESID 79 (D): N 120.664 120.664 120.880 -0.216 RESID 79 (D): HA 4.333 4.333 4.431 -0.098 RESID 79 (D): CA 52.584 52.584 56.998 -4.414 RESID 79 (D): CB 35.446 35.446 40.519 -5.073 RESID 79 (D): H 9.135 9.135 7.971 1.164 RESID 80 (L): N 122.863 122.863 113.849 9.014 RESID 80 (L): HA 4.065 4.065 4.453 -0.388 RESID 80 (L): CA 55.030 55.030 56.376 -1.346 RESID 80 (L): CB 37.735 37.735 40.548 -2.813 RESID 80 (L): H 8.397 8.397 7.627 0.770 RESID 81 (A): N 121.604 121.604 123.092 -1.488 RESID 81 (A): HA 4.027 4.027 4.043 -0.016 RESID 81 (A): CA 52.448 52.448 55.138 -2.690 RESID 81 (A): CB 14.402 14.402 18.134 -3.732 RESID 81 (A): H 7.730 7.730 8.170 -0.440 RESID 82 (E): N 118.196 118.196 116.788 1.408 RESID 82 (E): HA 4.289 4.289 4.234 0.055 RESID 82 (E): CA 55.821 55.821 58.611 -2.790 RESID 82 (E): CB 26.299 26.299 29.345 -3.046 RESID 82 (E): H 8.223 8.223 7.867 0.356 RESID 83 (L): N 121.033 121.033 122.091 -1.058 RESID 83 (L): HA 3.955 3.955 4.155 -0.200 RESID 83 (L): CA 55.624 55.624 57.411 -1.787 RESID 83 (L): CB 38.483 38.483 41.760 -3.276 RESID 83 (L): H 7.905 7.905 7.769 0.136 RESID 84 (I): N 119.483 119.483 117.758 1.725 RESID 84 (I): HA 3.560 3.560 3.530 0.030 RESID 84 (I): CA 62.834 62.834 65.713 -2.879 RESID 84 (I): CB 34.702 34.702 37.238 -2.536 RESID 84 (I): H 8.534 8.534 8.343 0.191 RESID 85 (N): N 118.591 118.591 118.121 0.470 RESID 85 (N): HA 4.454 4.454 4.444 0.010 RESID 85 (N): CA 53.765 53.765 56.099 -2.334 RESID 85 (N): CB 35.462 35.462 38.406 -2.944 RESID 85 (N): H 8.154 8.154 7.780 0.374 RESID 86 (K): N 117.823 117.823 120.177 -2.354 RESID 86 (K): HA 4.097 4.097 4.156 -0.059 RESID 86 (K): CA 54.888 54.888 58.052 -3.164 RESID 86 (K): CB 28.268 28.268 32.252 -3.984 RESID 86 (K): H 8.533 8.533 7.863 0.670 RESID 87 (M): N 122.900 122.900 119.604 3.296 RESID 87 (M): HA 4.386 4.386 4.209 0.177 RESID 87 (M): CA 56.165 56.165 58.178 -2.013 RESID 87 (M): CB 29.519 29.519 32.115 -2.596 RESID 87 (M): H 8.739 8.739 7.782 0.957 RESID 88 (R): N 119.722 119.722 117.790 1.932 RESID 88 (R): HA 4.119 4.119 4.263 -0.144 RESID 88 (R): CA 56.287 56.287 58.672 -2.385 RESID 88 (R): CB 26.511 26.511 29.579 -3.068 RESID 88 (R): H 8.291 8.291 7.679 0.612 RESID 89 (L): N 119.699 119.699 117.560 2.139 RESID 89 (L): HA 4.072 4.072 4.435 -0.363 RESID 89 (L): CA 54.821 54.821 55.840 -1.020 RESID 89 (L): CB 38.657 38.657 42.096 -3.439 RESID 89 (L): H 7.754 7.754 7.435 0.319 RESID 90 (A): N 122.323 122.323 123.382 -1.059 RESID 90 (A): HA 4.035 4.035 4.134 -0.099 RESID 90 (A): CA 52.219 52.219 54.965 -2.746 RESID 90 (A): CB 14.806 14.806 18.879 -4.073 RESID 90 (A): H 8.146 8.146 7.716 0.430 RESID 91 (Q): N 116.848 116.848 115.108 1.740 RESID 91 (Q): HA 3.996 3.996 4.342 -0.346 RESID 91 (Q): CA 55.339 55.339 54.879 0.460 RESID 91 (Q): CB 26.112 26.112 27.972 -1.860 RESID 91 (Q): H 8.235 8.235 7.680 0.555 RESID 92 (Q): N 118.019 118.019 120.659 -2.640 RESID 92 (Q): HA 4.135 4.135 4.308 -0.173 RESID 92 (Q): CA 54.773 54.773 55.762 -0.989 RESID 92 (Q): CB 26.012 26.012 29.815 -3.803 RESID 92 (Q): H 8.045 8.045 7.232 0.813 RESID 93 (N): N 115.968 115.968 121.622 -5.654 RESID 93 (N): HA 4.807 4.807 4.608 0.199 RESID 93 (N): CA 50.779 50.779 53.824 -3.045 RESID 93 (N): CB 35.656 35.656 37.795 -2.139 RESID 93 (N): H 7.823 7.823 8.792 -0.969 RESID 94 (A): N 123.239 123.239 126.070 -2.831 RESID 94 (A): HA 4.288 4.288 4.625 -0.337 RESID 94 (A): CA 51.725 51.725 51.410 0.315 RESID 94 (A): CB 16.092 16.092 20.103 -4.011 RESID 94 (A): H 7.645 7.645 7.878 -0.233 RESID 95 (V): N 111.959 111.959 123.770 -11.811 RESID 95 (V): HA 4.453 4.453 3.961 0.492 RESID 95 (V): CA 58.251 58.251 63.320 -5.069 RESID 95 (V): CB 28.512 28.512 31.948 -3.436 RESID 95 (V): H 7.891 7.891 8.638 -0.747 RESID 96 (T): N 113.698 113.698 113.556 0.142 RESID 96 (T): HA 4.631 4.631 4.404 0.227 RESID 96 (T): CA 58.630 58.630 61.995 -3.365 RESID 96 (T): CB 68.174 68.174 69.581 -1.407 RESID 96 (T): H 7.773 7.773 7.563 0.210 RESID 98 (L): N 122.520 122.520 122.326 0.194 RESID 98 (L): HA 4.509 4.509 4.482 0.027 RESID 98 (L): CA 51.924 51.924 54.826 -2.902 RESID 98 (L): CB 39.400 39.400 42.702 -3.302 RESID 98 (L): H 7.929 7.929 7.597 0.332 RESID 99 (S): N 116.908 116.908 116.141 0.767 RESID 99 (S): HA 4.063 4.063 4.021 0.042 RESID 99 (S): CA 57.959 57.959 61.639 -3.680 RESID 99 (S): CB 60.553 60.553 62.799 -2.246 RESID 99 (S): H 7.890 7.890 8.398 -0.508 RESID 100 (E): N 120.438 120.438 119.517 0.921 RESID 100 (E): HA 4.048 4.048 4.031 0.017 RESID 100 (E): CA 56.661 56.661 59.493 -2.832 RESID 100 (E): CB 26.074 26.074 29.302 -3.228 RESID 100 (E): H 8.483 8.483 8.651 -0.168 RESID 101 (E): N 121.245 121.245 120.043 1.202 RESID 101 (E): HA 4.118 4.118 4.112 0.006 RESID 101 (E): CA 56.036 56.036 58.909 -2.873 RESID 101 (E): CB 26.068 26.068 29.587 -3.519 RESID 101 (E): H 8.265 8.265 7.932 0.333 RESID 102 (A): N 121.752 121.752 120.093 1.659 RESID 102 (A): HA 4.090 4.090 4.227 -0.137 RESID 102 (A): CA 52.069 52.069 54.164 -2.095 RESID 102 (A): CB 15.195 15.195 18.399 -3.204 RESID 102 (A): H 8.299 8.299 7.679 0.620 RESID 103 (K): N 119.164 119.164 118.268 0.896 RESID 103 (K): HA 3.776 3.776 4.103 -0.327 RESID 103 (K): CA 57.444 57.444 59.208 -1.764 RESID 103 (K): CB 29.058 29.058 32.613 -3.555 RESID 103 (K): H 8.162 8.162 7.670 0.492 RESID 104 (R): N 119.658 119.658 116.969 2.689 RESID 104 (R): HA 3.938 3.938 4.368 -0.430 RESID 104 (R): CA 56.860 56.860 58.314 -1.454 RESID 104 (R): CB 26.574 26.574 29.675 -3.101 RESID 104 (R): H 8.124 8.124 7.475 0.649 RESID 105 (Q): N 118.041 118.041 119.658 -1.617 RESID 105 (Q): HA 4.119 4.119 4.161 -0.042 RESID 105 (Q): CA 56.087 56.087 58.055 -1.968 RESID 105 (Q): CB 25.114 25.114 28.116 -3.002 RESID 105 (Q): H 8.239 8.239 8.247 -0.008 RESID 106 (M): N 120.652 120.652 119.254 1.398 RESID 106 (M): HA 3.874 3.874 4.163 -0.289 RESID 106 (M): CA 56.806 56.806 58.914 -2.108 RESID 106 (M): CB 29.684 29.684 32.412 -2.728 RESID 106 (M): H 8.018 8.018 7.653 0.365 RESID 107 (L): N 121.392 121.392 119.096 2.296 RESID 107 (L): HA 3.975 3.975 3.973 0.002 RESID 107 (L): CA 55.240 55.240 57.825 -2.585 RESID 107 (L): CB 37.729 37.729 41.757 -4.028 RESID 107 (L): H 8.347 8.347 8.215 0.132 RESID 108 (T): N 118.592 118.592 114.754 3.838 RESID 108 (T): HA 4.001 4.001 3.920 0.081 RESID 108 (T): CA 63.629 63.629 66.791 -3.162 RESID 108 (T): CB 65.560 65.560 68.569 -3.009 RESID 108 (T): H 8.554 8.554 7.551 1.003 RESID 109 (A): N 123.471 123.471 123.077 0.394 RESID 109 (A): HA 4.248 4.248 4.387 -0.139 RESID 109 (A): CA 51.865 51.865 53.950 -2.084 RESID 109 (A): CB 15.003 15.003 18.727 -3.724 RESID 109 (A): H 7.931 7.931 7.924 0.007 RESID 110 (S): N 116.087 116.087 116.235 -0.148 RESID 110 (S): HA 4.048 4.048 4.054 -0.006 RESID 110 (S): CA 59.406 59.406 61.924 -2.518 RESID 110 (S): CB 59.468 59.468 62.842 -3.373 RESID 110 (S): H 8.362 8.362 7.546 0.816 RESID 111 (H): N 123.445 123.445 121.160 2.285 RESID 111 (H): HA 4.256 4.256 4.288 -0.032 RESID 111 (H): CA 57.122 57.122 59.058 -1.936 RESID 111 (H): CB 26.863 26.863 29.823 -2.960 RESID 111 (H): H 8.022 8.022 7.993 0.029 RESID 112 (T): N 115.601 115.601 116.075 -0.474 RESID 112 (T): HA 3.674 3.674 3.801 -0.127 RESID 112 (T): CA 63.525 63.525 67.019 -3.494 RESID 112 (T): CB 66.081 66.081 68.294 -2.213 RESID 112 (T): H 8.185 8.185 7.446 0.739 RESID 113 (L): N 119.695 119.695 119.273 0.422 RESID 113 (L): HA 4.258 4.258 4.216 0.042 RESID 113 (L): CA 55.454 55.454 58.150 -2.696 RESID 113 (L): CB 39.351 39.351 41.588 -2.237 RESID 113 (L): H 7.129 7.129 7.642 -0.513 RESID 114 (A): N 119.562 119.562 119.890 -0.328 RESID 114 (A): HA 3.835 3.835 4.268 -0.433 RESID 114 (A): CA 52.446 52.446 54.035 -1.589 RESID 114 (A): CB 15.110 15.110 19.175 -4.065 RESID 114 (A): H 7.474 7.474 7.782 -0.308 RESID 115 (V): N 120.076 120.076 118.683 1.393 RESID 115 (V): HA 3.420 3.420 3.548 -0.128 RESID 115 (V): CA 63.466 63.466 66.020 -2.554 RESID 115 (V): CB 28.592 28.592 30.798 -2.206 RESID 115 (V): H 8.088 8.088 8.218 -0.130 RESID 116 (D): N 120.644 120.644 119.356 1.288 RESID 116 (D): HA 4.535 4.535 4.559 -0.024 RESID 116 (D): CA 54.112 54.112 56.460 -2.348 RESID 116 (D): CB 35.328 35.328 40.766 -5.438 RESID 116 (D): H 8.538 8.538 7.752 0.786 RESID 117 (A): N 124.024 124.024 122.639 1.385 RESID 117 (A): HA 3.957 3.957 4.056 -0.099 RESID 117 (A): CA 52.394 52.394 55.057 -2.663 RESID 117 (A): CB 15.116 15.116 18.437 -3.321 RESID 117 (A): H 8.441 8.441 7.317 1.124 RESID 118 (K): N 118.777 118.777 118.179 0.598 RESID 118 (K): HA 3.932 3.932 4.130 -0.198 RESID 118 (K): CA 56.394 56.394 58.748 -2.354 RESID 118 (K): CB 28.451 28.451 32.425 -3.974 RESID 118 (K): H 7.633 7.633 7.660 -0.027 RESID 119 (N): N 119.142 119.142 118.560 0.582 RESID 119 (N): HA 4.533 4.533 4.419 0.114 RESID 119 (N): CA 52.995 52.995 55.652 -2.657 RESID 119 (N): CB 34.084 34.084 38.192 -4.108 RESID 119 (N): H 8.224 8.224 7.654 0.570 RESID 120 (L): N 123.090 123.090 121.134 1.956 RESID 120 (L): HA 4.117 4.117 4.463 -0.346 RESID 120 (L): CA 55.325 55.325 56.630 -1.305 RESID 120 (L): CB 37.463 37.463 41.699 -4.236 RESID 120 (L): H 8.112 8.112 8.353 -0.241 RESID 121 (L): N 120.452 120.452 120.799 -0.347 RESID 121 (L): HA 3.835 3.835 4.033 -0.198 RESID 121 (L): CA 55.202 55.202 57.805 -2.603 RESID 121 (L): CB 38.602 38.602 41.471 -2.869 RESID 121 (L): H 7.838 7.838 7.746 0.092 RESID 122 (D): N 117.456 117.456 119.374 -1.918 RESID 122 (D): HA 4.371 4.371 4.362 0.009 RESID 122 (D): CA 54.605 54.605 57.027 -2.422 RESID 122 (D): CB 37.188 37.188 40.603 -3.415 RESID 122 (D): H 8.255 8.255 7.755 0.500 RESID 123 (A): N 122.347 122.347 122.644 -0.297 RESID 123 (A): HA 4.172 4.172 3.962 0.210 RESID 123 (A): CA 52.081 52.081 55.088 -3.007 RESID 123 (A): CB 15.170 15.170 18.657 -3.487 RESID 123 (A): H 7.954 7.954 7.360 0.594 RESID 124 (V): N 121.576 121.576 117.603 3.973 RESID 124 (V): HA 3.512 3.512 3.574 -0.062 RESID 124 (V): CA 64.113 64.113 67.371 -3.257 RESID 124 (V): CB 28.266 28.266 31.696 -3.430 RESID 124 (V): H 8.626 8.626 7.941 0.685 RESID 125 (D): N 121.207 121.207 118.477 2.730 RESID 125 (D): HA 4.315 4.315 4.363 -0.048 RESID 125 (D): CA 54.782 54.782 56.948 -2.166 RESID 125 (D): CB 36.847 36.847 40.932 -4.085 RESID 125 (D): H 9.157 9.157 7.847 1.310 RESID 126 (Q): N 117.824 117.824 117.846 -0.022 RESID 126 (Q): HA 4.059 4.059 4.264 -0.205 RESID 126 (Q): CA 55.444 55.444 57.944 -2.500 RESID 126 (Q): CB 25.930 25.930 29.480 -3.550 RESID 126 (Q): H 8.124 8.124 7.407 0.717 RESID 127 (A): N 122.709 122.709 123.702 -0.993 RESID 127 (A): HA 4.160 4.160 4.003 0.157 RESID 127 (A): CA 52.033 52.033 55.176 -3.143 RESID 127 (A): CB 17.106 17.106 18.322 -1.216 RESID 127 (A): H 7.950 7.950 8.261 -0.311 RESID 128 (K): N 117.083 117.083 117.331 -0.248 RESID 128 (K): HA 3.823 3.823 4.102 -0.279 RESID 128 (K): CA 56.968 56.968 59.040 -2.072 RESID 128 (K): CB 29.792 29.792 32.464 -2.672 RESID 128 (K): H 8.412 8.412 8.230 0.182 RESID 129 (V): N 119.512 119.512 118.699 0.813 RESID 129 (V): HA 3.763 3.763 3.898 -0.135 RESID 129 (V): CA 63.073 63.073 64.832 -1.759 RESID 129 (V): CB 28.644 28.644 32.293 -3.649 RESID 129 (V): H 7.685 7.685 7.427 0.258 RESID 130 (L): N 120.658 120.658 120.181 0.477 RESID 130 (L): HA 4.101 4.101 4.134 -0.033 RESID 130 (L): CA 54.457 54.457 55.736 -1.279 RESID 130 (L): CB 38.802 38.802 40.695 -1.893 RESID 130 (L): H 7.795 7.795 8.174 -0.379 RESID 131 (A): N 120.271 120.271 121.851 -1.580 RESID 131 (A): HA 4.237 4.237 4.070 0.167 RESID 131 (A): CA 50.207 50.207 54.927 -4.720 RESID 131 (A): CB 16.125 16.125 18.611 -2.486 RESID 131 (A): H 8.018 8.018 8.414 -0.396 RESID 132 (N): N 115.024 115.024 116.365 -1.341 RESID 132 (N): HA 4.612 4.612 4.468 0.144 RESID 132 (N): CA 51.078 51.078 55.215 -4.137 RESID 132 (N): CB 35.462 35.462 37.964 -2.502 RESID 132 (N): H 7.831 7.831 8.170 -0.339 RESID 133 (L): N 119.337 119.337 117.623 1.714 RESID 133 (L): HA 4.341 4.341 4.081 0.260 RESID 133 (L): CA 52.302 52.302 55.528 -3.226 RESID 133 (L): CB 39.555 39.555 41.909 -2.354 RESID 133 (L): H 7.927 7.927 7.365 0.562 RESID 134 (A): N 123.399 123.399 120.368 3.031 RESID 134 (A): HA 4.318 4.318 4.155 0.163 RESID 134 (A): CA 49.341 49.341 52.091 -2.750 RESID 134 (A): CB 16.455 16.455 19.621 -3.166 RESID 134 (A): H 7.798 7.798 7.100 0.698 N HA C CA CB H RESID 3 (L): -2.569 -0.178 ----- -2.306 -2.363 -0.205 RESID 4 (D): -3.406 0.018 ----- -3.411 -2.631 -0.107 RESID 5 (R): -1.439 -0.297 ----- -3.796 -4.813 0.132 RESID 6 (T): 1.487 -0.199 ----- -1.073 -3.152 0.140 RESID 7 (D): -0.778 0.093 ----- -3.313 -2.911 0.325 RESID 8 (D): 1.654 0.214 ----- -5.186 -1.513 -1.327 RESID 9 (L): 12.742 -0.142 ----- -1.958 -3.338 0.466 RESID 10 (V): -1.328 -0.055 ----- -2.779 -3.326 -0.136 RESID 11 (Y): 5.695 -0.621 ----- 0.556 -2.182 0.128 RESID 12 (L): -1.539 -0.180 ----- -0.807 -3.209 1.051 RESID 13 (N): -0.016 -0.175 ----- -2.200 -3.658 0.214 RESID 14 (V): 1.315 -0.438 ----- 0.851 -3.452 1.320 RESID 15 (M): -2.771 0.199 ----- -5.815 -3.092 0.437 RESID 16 (E): 1.811 0.215 ----- -2.829 -2.993 -0.164 RESID 17 (L): 1.868 0.083 ----- -2.755 -3.252 0.495 RESID 18 (V): 2.231 -0.312 ----- -1.413 -2.329 0.925 RESID 19 (R): 0.381 -0.295 ----- -1.111 -3.510 0.384 RESID 20 (A): 0.854 -0.360 ----- -1.839 -4.048 0.429 RESID 21 (V): 0.022 -0.353 ----- -0.325 -3.777 0.560 RESID 22 (L): 4.421 -0.085 ----- -1.143 -4.037 0.856 RESID 23 (E): -0.324 0.023 ----- -2.972 -3.152 0.052 RESID 24 (L): 6.552 -0.549 ----- -0.172 -3.222 -0.155 RESID 25 (K): -2.988 -0.187 ----- -2.250 -3.709 0.393 RESID 26 (N): -1.473 0.038 ----- -3.438 -3.079 0.093 RESID 27 (E): -0.899 -0.228 ----- -1.358 -2.409 0.555 RESID 28 (L): -1.350 -0.055 ----- -1.932 -3.285 0.616 RESID 29 (S): -0.008 -0.334 ----- -0.717 -2.858 0.099 RESID 30 (Q): -0.993 0.007 ----- -4.148 -3.806 -0.403 RESID 31 (L): 2.720 -0.316 ----- -1.424 -5.194 -0.042 RESID 32 (P): ----- 0.181 ----- -3.493 -3.414 ----- RESID 33 (P): ----- 0.089 ----- -5.073 -3.197 ----- RESID 34 (E): -0.437 -0.266 ----- -0.491 -2.787 0.731 RESID 35 (G): -0.703 ----- ----- -2.104 ----- 0.813 RESID 36 (Y): 0.290 -0.339 ----- -2.006 -3.769 0.467 RESID 37 (V): -3.026 0.072 ----- -2.939 -2.764 -0.109 RESID 38 (V): 3.557 -0.229 ----- -0.968 -2.303 -0.722 RESID 39 (V): -2.978 0.193 ----- -3.768 -3.095 -0.428 RESID 40 (V): -0.760 -0.025 ----- -3.188 -2.819 -0.530 RESID 41 (K): 3.101 0.010 ----- -2.729 -3.164 0.470 RESID 42 (N): 1.572 0.041 ----- -2.174 -3.788 0.230 RESID 43 (V): 5.106 -0.543 ----- -1.224 -3.442 -0.030 RESID 44 (G): -0.355 ----- ----- -0.467 ----- 0.639 RESID 45 (L): 4.021 -0.335 ----- -1.745 -3.964 0.527 RESID 46 (T): 2.328 -0.227 ----- -3.212 -3.546 0.169 RESID 47 (L): 4.524 -0.157 ----- -2.208 -4.064 0.847 RESID 48 (R): 5.132 -0.342 ----- -0.160 -3.361 0.216 RESID 49 (K): 0.269 -0.210 ----- -1.876 -3.756 0.138 RESID 50 (L): 2.302 -0.075 ----- -3.069 -3.147 0.329 RESID 51 (I): 0.832 -0.323 ----- -2.311 -4.208 1.081 RESID 52 (G): -0.253 ----- ----- -1.593 ----- 0.319 RESID 53 (S): 0.757 -0.187 ----- -2.310 -4.519 0.223 RESID 54 (V): 3.407 -0.570 ----- -1.340 -3.901 0.387 RESID 55 (D): 0.647 0.019 ----- -1.771 -4.048 0.612 RESID 56 (D): -1.375 -0.182 ----- -2.059 -3.158 -0.805 RESID 57 (L): -1.174 0.026 ----- -2.606 -1.974 0.014 RESID 58 (L): -4.146 -0.209 ----- -3.107 -1.525 0.105 RESID 59 (P): ----- -0.056 ----- -1.636 -3.072 ----- RESID 60 (S): -3.990 -0.291 ----- -0.041 -2.650 0.303 RESID 61 (L): 0.506 -0.045 ----- -2.452 -5.649 0.572 RESID 62 (P): ----- -0.614 ----- -1.112 -3.918 ----- RESID 63 (S): ----- -0.153 ----- -2.514 -1.544 -0.470 RESID 64 (S): -2.197 -0.227 ----- -1.767 -3.176 0.441 RESID 65 (S): -1.933 0.239 ----- -2.995 -1.691 -0.915 RESID 66 (R): 0.115 -0.271 ----- -1.850 -3.166 0.040 RESID 67 (T): 0.640 -0.358 ----- -1.859 -3.498 0.333 RESID 68 (E): -0.915 0.002 ----- -2.374 -2.734 0.128 RESID 69 (I): 2.814 -0.325 ----- -2.023 -3.558 0.287 RESID 70 (E): 1.377 0.498 ----- -3.351 -2.759 1.021 RESID 71 (G): 2.266 ----- ----- -1.312 ----- 0.609 RESID 72 (T): 1.274 -0.126 ----- -2.671 -4.411 0.268 RESID 73 (Q): 3.349 -0.227 ----- -0.387 -1.169 0.031 RESID 74 (K): 1.000 -0.118 ----- -1.351 -2.891 -0.262 RESID 75 (L): 2.367 -0.270 ----- -1.987 -2.747 0.074 RESID 76 (L): -0.490 -0.276 ----- -1.117 -3.180 0.384 RESID 77 (N): 0.884 -0.305 ----- -0.600 -3.911 0.043 RESID 78 (K): 4.328 -0.392 ----- -1.279 -5.465 0.300 RESID 79 (D): -0.216 -0.098 ----- -4.414 -5.073 1.164 RESID 80 (L): 9.014 -0.388 ----- -1.346 -2.813 0.770 RESID 81 (A): -1.488 -0.016 ----- -2.690 -3.732 -0.440 RESID 82 (E): 1.408 0.055 ----- -2.790 -3.046 0.356 RESID 83 (L): -1.058 -0.200 ----- -1.787 -3.276 0.136 RESID 84 (I): 1.725 0.030 ----- -2.879 -2.536 0.191 RESID 85 (N): 0.470 0.010 ----- -2.334 -2.944 0.374 RESID 86 (K): -2.354 -0.059 ----- -3.164 -3.984 0.670 RESID 87 (M): 3.296 0.177 ----- -2.013 -2.596 0.957 RESID 88 (R): 1.932 -0.144 ----- -2.385 -3.068 0.612 RESID 89 (L): 2.139 -0.363 ----- -1.020 -3.439 0.319 RESID 90 (A): -1.059 -0.099 ----- -2.746 -4.073 0.430 RESID 91 (Q): 1.740 -0.346 ----- 0.460 -1.860 0.555 RESID 92 (Q): -2.640 -0.173 ----- -0.989 -3.803 0.813 RESID 93 (N): -5.654 0.199 ----- -3.045 -2.139 -0.969 RESID 94 (A): -2.831 -0.337 ----- 0.315 -4.011 -0.233 RESID 95 (V): -11.811 0.492 ----- -5.069 -3.436 -0.747 RESID 96 (T): 0.142 0.227 ----- -3.365 -1.407 0.210 RESID 98 (L): 0.194 0.027 ----- -2.902 -3.302 0.332 RESID 99 (S): 0.767 0.042 ----- -3.680 -2.246 -0.508 RESID 100 (E): 0.921 0.017 ----- -2.832 -3.228 -0.168 RESID 101 (E): 1.202 0.006 ----- -2.873 -3.519 0.333 RESID 102 (A): 1.659 -0.137 ----- -2.095 -3.204 0.620 RESID 103 (K): 0.896 -0.327 ----- -1.764 -3.555 0.492 RESID 104 (R): 2.689 -0.430 ----- -1.454 -3.101 0.649 RESID 105 (Q): -1.617 -0.042 ----- -1.968 -3.002 -0.008 RESID 106 (M): 1.398 -0.289 ----- -2.108 -2.728 0.365 RESID 107 (L): 2.296 0.002 ----- -2.585 -4.028 0.132 RESID 108 (T): 3.838 0.081 ----- -3.162 -3.009 1.003 RESID 109 (A): 0.394 -0.139 ----- -2.084 -3.724 0.007 RESID 110 (S): -0.148 -0.006 ----- -2.518 -3.373 0.816 RESID 111 (H): 2.285 -0.032 ----- -1.936 -2.960 0.029 RESID 112 (T): -0.474 -0.127 ----- -3.494 -2.213 0.739 RESID 113 (L): 0.422 0.042 ----- -2.696 -2.237 -0.513 RESID 114 (A): -0.328 -0.433 ----- -1.589 -4.065 -0.308 RESID 115 (V): 1.393 -0.128 ----- -2.554 -2.206 -0.130 RESID 116 (D): 1.288 -0.024 ----- -2.348 -5.438 0.786 RESID 117 (A): 1.385 -0.099 ----- -2.663 -3.321 1.124 RESID 118 (K): 0.598 -0.198 ----- -2.354 -3.974 -0.027 RESID 119 (N): 0.582 0.114 ----- -2.657 -4.108 0.570 RESID 120 (L): 1.956 -0.346 ----- -1.305 -4.236 -0.241 RESID 121 (L): -0.347 -0.198 ----- -2.603 -2.869 0.092 RESID 122 (D): -1.918 0.009 ----- -2.422 -3.415 0.500 RESID 123 (A): -0.297 0.210 ----- -3.007 -3.487 0.594 RESID 124 (V): 3.973 -0.062 ----- -3.257 -3.430 0.685 RESID 125 (D): 2.730 -0.048 ----- -2.166 -4.085 1.310 RESID 126 (Q): -0.022 -0.205 ----- -2.500 -3.550 0.717 RESID 127 (A): -0.993 0.157 ----- -3.143 -1.216 -0.311 RESID 128 (K): -0.248 -0.279 ----- -2.072 -2.672 0.182 RESID 129 (V): 0.813 -0.135 ----- -1.759 -3.649 0.258 RESID 130 (L): 0.477 -0.033 ----- -1.279 -1.893 -0.379 RESID 131 (A): -1.580 0.167 ----- -4.720 -2.486 -0.396 RESID 132 (N): -1.341 0.144 ----- -4.137 -2.502 -0.339 RESID 133 (L): 1.714 0.260 ----- -3.226 -2.354 0.562 RESID 134 (A): 3.031 0.163 ----- -2.750 -3.166 0.698 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 127 Average Difference: -0.599 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 136 Average Difference: 0.113 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.516 ppm Count: 132 Average Difference: 2.232 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 3.332 ppm Count: 128 Average Difference: 3.227 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 128 Average Difference: -0.244 +/- 0.487 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 120.090 -2.459 RESID 2 (N): HA 4.616 4.616 4.949 -0.333 RESID 2 (N): CA 50.034 50.034 53.311 -3.277 RESID 2 (N): CB 35.343 35.343 38.357 -3.014 RESID 2 (N): H 8.308 8.308 8.483 -0.175 RESID 3 (L): N 122.294 122.294 120.507 1.787 RESID 3 (L): HA 4.243 4.243 4.773 -0.530 RESID 3 (L): CA 51.936 51.936 54.376 -2.440 RESID 3 (L): CB 39.287 39.287 42.210 -2.923 RESID 3 (L): H 7.915 7.915 8.440 -0.525 RESID 4 (D): N 121.420 121.420 122.629 -1.209 RESID 4 (D): HA 4.475 4.475 4.760 -0.285 RESID 4 (D): CA 51.150 51.150 54.315 -3.164 RESID 4 (D): CB 37.933 37.933 42.144 -4.211 RESID 4 (D): H 8.397 8.397 8.056 0.341 RESID 5 (R): N 122.334 122.334 127.039 -4.705 RESID 5 (R): HA 4.228 4.228 4.475 -0.247 RESID 5 (R): CA 51.530 51.530 55.493 -3.963 RESID 5 (R): CB 27.182 27.182 28.762 -1.580 RESID 5 (R): H 8.471 8.471 8.759 -0.288 RESID 6 (T): N 116.759 116.759 116.755 0.004 RESID 6 (T): HA 3.835 3.835 4.229 -0.394 RESID 6 (T): CA 62.418 62.418 63.375 -0.957 RESID 6 (T): CB 65.684 65.684 69.024 -3.340 RESID 6 (T): H 8.228 8.228 7.874 0.354 RESID 7 (D): N 120.457 120.457 119.043 1.414 RESID 7 (D): HA 4.553 4.553 4.323 0.230 RESID 7 (D): CA 51.185 51.185 55.195 -4.010 RESID 7 (D): CB 37.478 37.478 40.493 -3.015 RESID 7 (D): H 8.555 8.555 8.468 0.087 RESID 8 (D): N 118.958 118.958 117.019 1.939 RESID 8 (D): HA 4.628 4.628 4.832 -0.204 RESID 8 (D): CA 49.884 49.884 53.993 -4.109 RESID 8 (D): CB 38.699 38.699 42.531 -3.832 RESID 8 (D): H 7.392 7.392 7.996 -0.604 RESID 9 (L): N 125.523 125.523 117.316 8.207 RESID 9 (L): HA 4.092 4.092 4.791 -0.699 RESID 9 (L): CA 54.660 54.660 55.464 -0.804 RESID 9 (L): CB 38.837 38.837 42.741 -3.904 RESID 9 (L): H 8.281 8.281 8.090 0.191 RESID 10 (V): N 119.407 119.407 115.196 4.211 RESID 10 (V): HA 3.628 3.628 4.138 -0.510 RESID 10 (V): CA 63.749 63.749 64.489 -0.740 RESID 10 (V): CB 27.961 27.961 31.759 -3.798 RESID 10 (V): H 7.782 7.782 7.949 -0.167 RESID 11 (Y): N 119.726 119.726 116.268 3.458 RESID 11 (Y): HA 3.833 3.833 4.576 -0.743 RESID 11 (Y): CA 58.909 58.909 57.776 1.133 RESID 11 (Y): CB 35.533 35.533 37.212 -1.679 RESID 11 (Y): H 7.886 7.886 8.403 -0.517 RESID 12 (L): N 118.175 118.175 120.090 -1.915 RESID 12 (L): HA 3.760 3.760 3.847 -0.087 RESID 12 (L): CA 55.180 55.180 56.565 -1.385 RESID 12 (L): CB 38.927 38.927 42.435 -3.508 RESID 12 (L): H 8.324 8.324 7.469 0.855 RESID 13 (N): N 117.097 117.097 116.963 0.134 RESID 13 (N): HA 4.527 4.527 4.728 -0.201 RESID 13 (N): CA 52.950 52.950 55.602 -2.652 RESID 13 (N): CB 35.906 35.906 38.682 -2.776 RESID 13 (N): H 8.193 8.193 7.806 0.387 RESID 14 (V): N 123.078 123.078 120.528 2.550 RESID 14 (V): HA 3.480 3.480 3.876 -0.396 RESID 14 (V): CA 65.015 65.015 64.183 0.832 RESID 14 (V): CB 28.303 28.303 32.162 -3.859 RESID 14 (V): H 8.757 8.757 7.447 1.310 RESID 15 (M): N 116.703 116.703 119.537 -2.834 RESID 15 (M): HA 4.231 4.231 3.963 0.268 RESID 15 (M): CA 53.872 53.872 59.371 -5.499 RESID 15 (M): CB 29.138 29.138 32.261 -3.123 RESID 15 (M): H 8.269 8.269 7.396 0.873 RESID 16 (E): N 120.646 120.646 118.527 2.119 RESID 16 (E): HA 4.117 4.117 3.916 0.201 RESID 16 (E): CA 56.211 56.211 59.101 -2.890 RESID 16 (E): CB 26.381 26.381 28.928 -2.547 RESID 16 (E): H 8.063 8.063 7.824 0.239 RESID 17 (L): N 122.872 122.872 121.882 0.990 RESID 17 (L): HA 4.120 4.120 4.086 0.034 RESID 17 (L): CA 55.203 55.203 57.797 -2.594 RESID 17 (L): CB 38.680 38.680 41.941 -3.261 RESID 17 (L): H 7.907 7.907 7.264 0.642 RESID 18 (V): N 119.138 119.138 117.014 2.124 RESID 18 (V): HA 3.346 3.346 3.686 -0.340 RESID 18 (V): CA 64.344 64.344 65.421 -1.077 RESID 18 (V): CB 28.696 28.696 30.833 -2.137 RESID 18 (V): H 8.691 8.691 7.991 0.700 RESID 19 (R): N 119.083 119.083 119.007 0.076 RESID 19 (R): HA 3.946 3.946 4.270 -0.324 RESID 19 (R): CA 56.997 56.997 58.587 -1.590 RESID 19 (R): CB 26.827 26.827 30.718 -3.891 RESID 19 (R): H 8.109 8.109 7.549 0.560 RESID 20 (A): N 121.844 121.844 121.623 0.221 RESID 20 (A): HA 4.161 4.161 4.137 0.024 RESID 20 (A): CA 52.099 52.099 54.895 -2.796 RESID 20 (A): CB 15.068 15.068 18.463 -3.395 RESID 20 (A): H 8.101 8.101 8.410 -0.309 RESID 21 (V): N 117.623 117.623 117.263 0.360 RESID 21 (V): HA 3.632 3.632 3.949 -0.317 RESID 21 (V): CA 63.618 63.618 64.548 -0.930 RESID 21 (V): CB 28.548 28.548 32.384 -3.836 RESID 21 (V): H 8.313 8.313 7.608 0.705 RESID 22 (L): N 122.709 122.709 120.557 2.152 RESID 22 (L): HA 4.074 4.074 4.130 -0.056 RESID 22 (L): CA 55.019 55.019 56.972 -1.953 RESID 22 (L): CB 38.302 38.302 41.894 -3.592 RESID 22 (L): H 8.346 8.346 7.761 0.585 RESID 23 (E): N 119.283 119.283 118.444 0.839 RESID 23 (E): HA 4.124 4.124 4.032 0.092 RESID 23 (E): CA 55.981 55.981 59.406 -3.425 RESID 23 (E): CB 26.182 26.182 29.621 -3.439 RESID 23 (E): H 8.069 8.069 8.162 -0.093 RESID 24 (L): N 120.064 120.064 114.997 5.067 RESID 24 (L): HA 3.980 3.980 4.282 -0.302 RESID 24 (L): CA 55.463 55.463 56.897 -1.434 RESID 24 (L): CB 38.323 38.323 41.398 -3.075 RESID 24 (L): H 7.609 7.609 7.634 -0.025 RESID 25 (K): N 116.908 116.908 119.028 -2.120 RESID 25 (K): HA 3.818 3.818 3.914 -0.096 RESID 25 (K): CA 56.786 56.786 59.395 -2.609 RESID 25 (K): CB 28.943 28.943 32.427 -3.484 RESID 25 (K): H 7.857 7.857 7.459 0.398 RESID 26 (N): N 116.447 116.447 117.552 -1.105 RESID 26 (N): HA 4.536 4.536 4.493 0.043 RESID 26 (N): CA 52.176 52.176 55.552 -3.376 RESID 26 (N): CB 35.530 35.530 38.425 -2.895 RESID 26 (N): H 7.961 7.961 7.970 -0.009 RESID 27 (E): N 118.235 118.235 118.577 -0.342 RESID 27 (E): HA 4.380 4.380 4.474 -0.094 RESID 27 (E): CA 54.473 54.473 55.961 -1.488 RESID 27 (E): CB 26.635 26.635 28.550 -1.915 RESID 27 (E): H 8.197 8.197 7.778 0.419 RESID 28 (L): N 119.309 119.309 120.565 -1.256 RESID 28 (L): HA 3.983 3.983 3.993 -0.010 RESID 28 (L): CA 55.210 55.210 56.899 -1.689 RESID 28 (L): CB 38.680 38.680 41.872 -3.192 RESID 28 (L): H 8.056 8.056 7.570 0.486 RESID 29 (S): N 111.270 111.270 110.773 0.497 RESID 29 (S): HA 4.258 4.258 4.635 -0.377 RESID 29 (S): CA 57.830 57.830 58.020 -0.190 RESID 29 (S): CB 60.019 60.019 63.553 -3.534 RESID 29 (S): H 8.075 8.075 7.756 0.319 RESID 30 (Q): N 117.929 117.929 118.440 -0.511 RESID 30 (Q): HA 4.539 4.539 4.542 -0.003 RESID 30 (Q): CA 52.480 52.480 55.846 -3.366 RESID 30 (Q): CB 27.102 27.102 30.315 -3.213 RESID 30 (Q): H 7.795 7.795 8.035 -0.240 RESID 31 (L): N 122.454 122.454 121.413 1.041 RESID 31 (L): HA 4.664 4.664 4.792 -0.128 RESID 31 (L): CA 50.165 50.165 52.218 -2.053 RESID 31 (L): CB 38.701 38.701 44.027 -5.326 RESID 31 (L): H 7.644 7.644 7.710 -0.066 RESID 32 (P): HA 4.862 4.862 4.582 0.280 RESID 32 (P): CA 58.335 58.335 61.194 -2.859 RESID 32 (P): CB 27.508 27.508 31.062 -3.554 RESID 33 (P): HA 4.500 4.500 4.403 0.097 RESID 33 (P): CA 59.699 59.699 65.389 -5.690 RESID 33 (P): CB 28.911 28.911 32.121 -3.210 RESID 34 (E): N 116.183 116.183 119.068 -2.885 RESID 34 (E): HA 4.029 4.029 4.211 -0.182 RESID 34 (E): CA 55.817 55.817 59.315 -3.498 RESID 34 (E): CB 25.254 25.254 28.980 -3.726 RESID 34 (E): H 9.120 9.120 8.631 0.489 RESID 35 (G): N 107.066 107.066 105.567 1.499 RESID 35 (G): CA 42.921 42.921 45.502 -2.581 RESID 35 (G): H 8.314 8.314 7.259 1.055 RESID 36 (Y): N 119.346 119.346 119.466 -0.120 RESID 36 (Y): HA 4.303 4.303 4.591 -0.288 RESID 36 (Y): CA 55.672 55.672 58.484 -2.812 RESID 36 (Y): CB 34.367 34.367 38.747 -4.380 RESID 36 (Y): H 7.781 7.781 7.586 0.195 RESID 37 (V): N 116.348 116.348 120.256 -3.908 RESID 37 (V): HA 3.827 3.827 3.870 -0.043 RESID 37 (V): CA 62.520 62.520 65.671 -3.151 RESID 37 (V): CB 28.643 28.643 31.694 -3.051 RESID 37 (V): H 7.378 7.378 7.602 -0.224 RESID 38 (V): N 119.494 119.494 116.141 3.353 RESID 38 (V): HA 3.666 3.666 3.912 -0.246 RESID 38 (V): CA 62.989 62.989 63.891 -0.902 RESID 38 (V): CB 28.817 28.817 31.728 -2.911 RESID 38 (V): H 7.200 7.200 7.777 -0.577 RESID 39 (V): N 117.094 117.094 120.445 -3.351 RESID 39 (V): HA 3.965 3.965 3.839 0.126 RESID 39 (V): CA 62.333 62.333 65.927 -3.594 RESID 39 (V): CB 28.518 28.518 32.013 -3.495 RESID 39 (V): H 7.163 7.163 7.552 -0.389 RESID 40 (V): N 119.702 119.702 120.433 -0.731 RESID 40 (V): HA 3.534 3.534 3.542 -0.008 RESID 40 (V): CA 63.920 63.920 66.984 -3.064 RESID 40 (V): CB 28.382 28.382 31.166 -2.784 RESID 40 (V): H 7.949 7.949 8.372 -0.423 RESID 41 (K): N 122.322 122.322 119.547 2.775 RESID 41 (K): HA 4.047 4.047 4.056 -0.009 RESID 41 (K): CA 56.827 56.827 59.715 -2.888 RESID 41 (K): CB 29.100 29.100 32.094 -2.994 RESID 41 (K): H 8.244 8.244 8.287 -0.043 RESID 42 (N): N 118.585 118.585 117.040 1.545 RESID 42 (N): HA 4.574 4.574 4.519 0.055 RESID 42 (N): CA 53.248 53.248 55.590 -2.342 RESID 42 (N): CB 34.435 34.435 38.145 -3.710 RESID 42 (N): H 7.982 7.982 7.586 0.396 RESID 43 (V): N 122.328 122.328 117.637 4.691 RESID 43 (V): HA 3.524 3.524 3.980 -0.456 RESID 43 (V): CA 64.049 64.049 65.389 -1.340 RESID 43 (V): CB 28.236 28.236 32.030 -3.794 RESID 43 (V): H 8.213 8.213 8.079 0.134 RESID 44 (G): N 106.414 106.414 105.797 0.617 RESID 44 (G): CA 44.807 44.807 45.446 -0.639 RESID 44 (G): H 8.349 8.349 7.507 0.842 RESID 45 (L): N 123.430 123.430 120.485 2.945 RESID 45 (L): HA 4.131 4.131 4.294 -0.163 RESID 45 (L): CA 54.728 54.728 56.829 -2.101 RESID 45 (L): CB 38.718 38.718 42.233 -3.515 RESID 45 (L): H 8.203 8.203 7.763 0.440 RESID 46 (T): N 117.096 117.096 114.611 2.485 RESID 46 (T): HA 3.862 3.862 4.179 -0.317 RESID 46 (T): CA 63.646 63.646 66.364 -2.718 RESID 46 (T): CB 65.380 65.380 68.837 -3.457 RESID 46 (T): H 8.098 8.098 7.916 0.182 RESID 47 (L): N 123.627 123.627 118.555 5.072 RESID 47 (L): HA 4.059 4.059 4.451 -0.392 RESID 47 (L): CA 55.041 55.041 57.222 -2.181 RESID 47 (L): CB 38.072 38.072 41.295 -3.223 RESID 47 (L): H 8.665 8.665 7.819 0.846 RESID 48 (R): N 119.322 119.322 116.516 2.806 RESID 48 (R): HA 3.937 3.937 4.257 -0.320 RESID 48 (R): CA 56.798 56.798 58.080 -1.282 RESID 48 (R): CB 26.781 26.781 30.254 -3.473 RESID 48 (R): H 8.123 8.123 7.610 0.513 RESID 49 (K): N 120.295 120.295 118.268 2.027 RESID 49 (K): HA 4.049 4.049 4.333 -0.284 RESID 49 (K): CA 56.712 56.712 57.751 -1.038 RESID 49 (K): CB 29.249 29.249 33.197 -3.948 RESID 49 (K): H 7.685 7.685 7.528 0.157 RESID 50 (L): N 121.345 121.345 118.655 2.690 RESID 50 (L): HA 4.074 4.074 4.440 -0.366 RESID 50 (L): CA 55.024 55.024 56.977 -1.953 RESID 50 (L): CB 38.309 38.309 42.059 -3.750 RESID 50 (L): H 8.157 8.157 7.627 0.530 RESID 51 (I): N 120.276 120.276 120.563 -0.287 RESID 51 (I): HA 3.418 3.418 3.978 -0.560 RESID 51 (I): CA 61.865 61.865 64.786 -2.921 RESID 51 (I): CB 33.184 33.184 37.481 -4.297 RESID 51 (I): H 8.981 8.981 7.540 1.441 RESID 52 (G): N 106.021 106.021 104.961 1.060 RESID 52 (G): CA 44.625 44.625 46.388 -1.763 RESID 52 (G): H 8.136 8.136 8.032 0.104 RESID 53 (S): N 116.896 116.896 117.292 -0.396 RESID 53 (S): HA 4.348 4.348 4.442 -0.094 RESID 53 (S): CA 58.386 58.386 60.819 -2.433 RESID 53 (S): CB 59.840 59.840 63.709 -3.869 RESID 53 (S): H 8.113 8.113 7.981 0.132 RESID 54 (V): N 123.810 123.810 121.282 2.528 RESID 54 (V): HA 3.622 3.622 3.946 -0.324 RESID 54 (V): CA 63.551 63.551 65.323 -1.772 RESID 54 (V): CB 28.573 28.573 31.960 -3.387 RESID 54 (V): H 7.789 7.789 7.790 -0.001 RESID 55 (D): N 122.514 122.514 120.584 1.930 RESID 55 (D): HA 4.433 4.433 4.382 0.051 RESID 55 (D): CA 55.059 55.059 57.652 -2.593 RESID 55 (D): CB 36.787 36.787 40.590 -3.803 RESID 55 (D): H 8.626 8.626 8.369 0.257 RESID 56 (D): N 116.790 116.790 118.952 -2.162 RESID 56 (D): HA 4.374 4.374 4.541 -0.167 RESID 56 (D): CA 53.527 53.527 56.012 -2.485 RESID 56 (D): CB 37.783 37.783 41.296 -3.513 RESID 56 (D): H 7.736 7.736 7.956 -0.220 RESID 57 (L): N 118.956 118.956 119.221 -0.265 RESID 57 (L): HA 4.363 4.363 4.528 -0.165 RESID 57 (L): CA 52.545 52.545 53.910 -1.365 RESID 57 (L): CB 40.602 40.602 41.346 -0.744 RESID 57 (L): H 7.358 7.358 7.697 -0.339 RESID 58 (L): N 119.411 119.411 123.057 -3.646 RESID 58 (L): HA 3.890 3.890 4.074 -0.184 RESID 58 (L): CA 57.257 57.257 60.838 -3.581 RESID 58 (L): CB 37.501 37.501 39.484 -1.983 RESID 58 (L): H 7.842 7.842 7.181 0.661 RESID 59 (P): HA 4.330 4.330 4.375 -0.046 RESID 59 (P): CA 62.566 62.566 64.083 -1.517 RESID 59 (P): CB 28.343 28.343 31.074 -2.731 RESID 60 (S): N 110.513 110.513 113.770 -3.257 RESID 60 (S): HA 4.350 4.350 4.424 -0.074 RESID 60 (S): CA 58.446 58.446 59.514 -1.069 RESID 60 (S): CB 61.153 61.153 63.974 -2.821 RESID 60 (S): H 8.117 8.117 7.917 0.200 RESID 61 (L): N 122.023 122.023 117.187 4.836 RESID 61 (L): HA 4.683 4.683 4.940 -0.257 RESID 61 (L): CA 49.389 49.389 51.156 -1.767 RESID 61 (L): CB 37.633 37.633 41.768 -4.135 RESID 61 (L): H 7.802 7.802 7.245 0.557 RESID 62 (P): HA 4.008 4.008 4.718 -0.710 RESID 62 (P): CA 61.194 61.194 62.360 -1.166 RESID 62 (P): CB 28.385 28.385 32.930 -4.545 RESID 63 (S): HA 4.416 4.416 4.040 0.376 RESID 63 (S): CA 56.891 56.891 61.653 -4.762 RESID 63 (S): CB 59.896 59.896 62.542 -2.647 RESID 63 (S): H 7.985 7.985 8.650 -0.665 RESID 64 (S): N 115.279 115.279 117.054 -1.775 RESID 64 (S): HA 4.255 4.255 4.309 -0.054 RESID 64 (S): CA 57.906 57.906 61.172 -3.266 RESID 64 (S): CB 59.627 59.627 62.958 -3.331 RESID 64 (S): H 8.550 8.550 8.446 0.104 RESID 65 (S): N 117.829 117.829 114.141 3.688 RESID 65 (S): HA 4.541 4.541 4.652 -0.111 RESID 65 (S): CA 57.789 57.789 59.603 -1.814 RESID 65 (S): CB 61.171 61.171 64.779 -3.608 RESID 65 (S): H 7.510 7.510 7.718 -0.208 RESID 66 (R): N 120.276 120.276 123.725 -3.449 RESID 66 (R): HA 3.742 3.742 3.947 -0.205 RESID 66 (R): CA 57.510 57.510 60.643 -3.133 RESID 66 (R): CB 26.890 26.890 30.248 -3.358 RESID 66 (R): H 7.804 7.804 8.480 -0.676 RESID 67 (T): N 113.506 113.506 113.711 -0.205 RESID 67 (T): HA 3.974 3.974 3.986 -0.012 RESID 67 (T): CA 63.482 63.482 66.579 -3.097 RESID 67 (T): CB 65.385 65.385 68.092 -2.707 RESID 67 (T): H 7.995 7.995 7.786 0.209 RESID 68 (E): N 122.251 122.251 122.129 0.122 RESID 68 (E): HA 4.121 4.121 4.175 -0.054 RESID 68 (E): CA 56.197 56.197 58.723 -2.526 RESID 68 (E): CB 26.520 26.520 28.968 -2.448 RESID 68 (E): H 7.907 7.907 8.022 -0.115 RESID 69 (I): N 121.022 121.022 121.493 -0.471 RESID 69 (I): HA 3.493 3.493 3.622 -0.129 RESID 69 (I): CA 62.668 62.668 66.061 -3.393 RESID 69 (I): CB 34.837 34.837 37.948 -3.111 RESID 69 (I): H 7.907 7.907 8.386 -0.479 RESID 70 (E): N 120.946 120.946 119.621 1.325 RESID 70 (E): HA 4.498 4.498 3.973 0.525 RESID 70 (E): CA 56.082 56.082 59.905 -3.823 RESID 70 (E): CB 26.601 26.601 29.256 -2.655 RESID 70 (E): H 8.932 8.932 8.712 0.220 RESID 71 (G): N 106.288 106.288 105.124 1.164 RESID 71 (G): CA 44.197 44.197 46.271 -2.074 RESID 71 (G): H 8.049 8.049 7.572 0.477 RESID 72 (T): N 119.521 119.521 119.910 -0.389 RESID 72 (T): HA 4.106 4.106 4.081 0.025 RESID 72 (T): CA 63.268 63.268 66.251 -2.983 RESID 72 (T): CB 65.029 65.029 68.448 -3.418 RESID 72 (T): H 7.943 7.943 8.239 -0.296 RESID 73 (Q): N 122.305 122.305 117.195 5.110 RESID 73 (Q): HA 3.773 3.773 4.031 -0.258 RESID 73 (Q): CA 57.686 57.686 58.416 -0.730 RESID 73 (Q): CB 27.041 27.041 28.255 -1.214 RESID 73 (Q): H 8.472 8.472 8.312 0.160 RESID 74 (K): N 117.470 117.470 119.352 -1.882 RESID 74 (K): HA 4.045 4.045 4.283 -0.238 RESID 74 (K): CA 56.876 56.876 58.227 -1.351 RESID 74 (K): CB 28.951 28.951 32.591 -3.640 RESID 74 (K): H 7.769 7.769 7.279 0.490 RESID 75 (L): N 121.770 121.770 120.055 1.715 RESID 75 (L): HA 4.066 4.066 4.247 -0.181 RESID 75 (L): CA 54.945 54.945 57.471 -2.526 RESID 75 (L): CB 38.549 38.549 41.335 -2.786 RESID 75 (L): H 7.670 7.670 8.090 -0.420 RESID 76 (L): N 118.590 118.590 120.328 -1.738 RESID 76 (L): HA 4.111 4.111 4.050 0.061 RESID 76 (L): CA 55.200 55.200 57.526 -2.326 RESID 76 (L): CB 38.446 38.446 41.577 -3.131 RESID 76 (L): H 7.985 7.985 8.094 -0.109 RESID 77 (N): N 116.292 116.292 114.732 1.560 RESID 77 (N): HA 4.448 4.448 4.698 -0.250 RESID 77 (N): CA 53.609 53.609 54.408 -0.799 RESID 77 (N): CB 35.496 35.496 39.087 -3.591 RESID 77 (N): H 7.620 7.620 7.675 -0.055 RESID 78 (K): N 124.328 124.328 119.080 5.248 RESID 78 (K): HA 4.092 4.092 4.495 -0.403 RESID 78 (K): CA 56.706 56.706 56.598 0.108 RESID 78 (K): CB 28.745 28.745 33.252 -4.507 RESID 78 (K): H 7.939 7.939 7.955 -0.016 RESID 79 (D): N 120.664 120.664 120.076 0.588 RESID 79 (D): HA 4.333 4.333 4.433 -0.100 RESID 79 (D): CA 52.584 52.584 56.770 -4.186 RESID 79 (D): CB 35.446 35.446 40.526 -5.080 RESID 79 (D): H 9.135 9.135 8.020 1.115 RESID 80 (L): N 122.863 122.863 113.251 9.612 RESID 80 (L): HA 4.065 4.065 4.597 -0.532 RESID 80 (L): CA 55.030 55.030 55.608 -0.579 RESID 80 (L): CB 37.735 37.735 40.555 -2.820 RESID 80 (L): H 8.397 8.397 7.577 0.820 RESID 81 (A): N 121.604 121.604 123.012 -1.408 RESID 81 (A): HA 4.027 4.027 4.033 -0.006 RESID 81 (A): CA 52.448 52.448 55.209 -2.761 RESID 81 (A): CB 14.402 14.402 18.118 -3.716 RESID 81 (A): H 7.730 7.730 8.318 -0.588 RESID 82 (E): N 118.196 118.196 116.451 1.745 RESID 82 (E): HA 4.289 4.289 4.224 0.065 RESID 82 (E): CA 55.821 55.821 58.343 -2.522 RESID 82 (E): CB 26.299 26.299 29.233 -2.934 RESID 82 (E): H 8.223 8.223 8.015 0.208 RESID 83 (L): N 121.033 121.033 121.720 -0.687 RESID 83 (L): HA 3.955 3.955 4.148 -0.193 RESID 83 (L): CA 55.624 55.624 57.339 -1.715 RESID 83 (L): CB 38.483 38.483 41.671 -3.188 RESID 83 (L): H 7.905 7.905 7.702 0.203 RESID 84 (I): N 119.483 119.483 117.971 1.512 RESID 84 (I): HA 3.560 3.560 3.579 -0.019 RESID 84 (I): CA 62.834 62.834 65.629 -2.795 RESID 84 (I): CB 34.702 34.702 37.456 -2.755 RESID 84 (I): H 8.534 8.534 8.463 0.071 RESID 85 (N): N 118.591 118.591 117.329 1.262 RESID 85 (N): HA 4.454 4.454 4.423 0.031 RESID 85 (N): CA 53.765 53.765 55.815 -2.050 RESID 85 (N): CB 35.462 35.462 38.414 -2.952 RESID 85 (N): H 8.154 8.154 7.817 0.337 RESID 86 (K): N 117.823 117.823 118.023 -0.200 RESID 86 (K): HA 4.097 4.097 4.247 -0.150 RESID 86 (K): CA 54.888 54.888 57.479 -2.591 RESID 86 (K): CB 28.268 28.268 32.347 -4.079 RESID 86 (K): H 8.533 8.533 7.368 1.165 RESID 87 (M): N 122.900 122.900 119.198 3.702 RESID 87 (M): HA 4.386 4.386 4.210 0.176 RESID 87 (M): CA 56.165 56.165 58.889 -2.724 RESID 87 (M): CB 29.519 29.519 32.478 -2.959 RESID 87 (M): H 8.739 8.739 7.977 0.762 RESID 88 (R): N 119.722 119.722 118.349 1.373 RESID 88 (R): HA 4.119 4.119 4.065 0.054 RESID 88 (R): CA 56.287 56.287 58.902 -2.615 RESID 88 (R): CB 26.511 26.511 29.715 -3.204 RESID 88 (R): H 8.291 8.291 7.758 0.533 RESID 89 (L): N 119.699 119.699 117.160 2.539 RESID 89 (L): HA 4.072 4.072 4.464 -0.392 RESID 89 (L): CA 54.821 54.821 54.878 -0.057 RESID 89 (L): CB 38.657 38.657 41.996 -3.339 RESID 89 (L): H 7.754 7.754 7.410 0.344 RESID 90 (A): N 122.323 122.323 122.525 -0.202 RESID 90 (A): HA 4.035 4.035 4.206 -0.171 RESID 90 (A): CA 52.219 52.219 54.522 -2.303 RESID 90 (A): CB 14.806 14.806 19.576 -4.770 RESID 90 (A): H 8.146 8.146 7.528 0.618 RESID 91 (Q): N 116.848 116.848 116.038 0.810 RESID 91 (Q): HA 3.996 3.996 4.376 -0.380 RESID 91 (Q): CA 55.339 55.339 54.616 0.723 RESID 91 (Q): CB 26.112 26.112 28.384 -2.272 RESID 91 (Q): H 8.235 8.235 7.563 0.672 RESID 92 (Q): N 118.019 118.019 120.430 -2.411 RESID 92 (Q): HA 4.135 4.135 4.087 0.048 RESID 92 (Q): CA 54.773 54.773 57.112 -2.339 RESID 92 (Q): CB 26.012 26.012 28.355 -2.343 RESID 92 (Q): H 8.045 8.045 8.003 0.042 RESID 93 (N): N 115.968 115.968 116.072 -0.104 RESID 93 (N): HA 4.807 4.807 4.453 0.354 RESID 93 (N): CA 50.779 50.779 53.538 -2.759 RESID 93 (N): CB 35.656 35.656 37.146 -1.490 RESID 93 (N): H 7.823 7.823 8.405 -0.582 RESID 94 (A): N 123.239 123.239 121.598 1.641 RESID 94 (A): HA 4.288 4.288 4.455 -0.167 RESID 94 (A): CA 51.725 51.725 51.957 -0.232 RESID 94 (A): CB 16.092 16.092 20.271 -4.179 RESID 94 (A): H 7.645 7.645 8.871 -1.226 RESID 95 (V): N 111.959 111.959 118.882 -6.923 RESID 95 (V): HA 4.453 4.453 3.735 0.718 RESID 95 (V): CA 58.251 58.251 63.504 -5.253 RESID 95 (V): CB 28.512 28.512 30.083 -1.571 RESID 95 (V): H 7.891 7.891 8.127 -0.236 RESID 96 (T): N 113.698 113.698 118.724 -5.026 RESID 96 (T): HA 4.631 4.631 4.587 0.044 RESID 96 (T): CA 58.630 58.630 60.851 -2.221 RESID 96 (T): CB 68.174 68.174 70.510 -2.336 RESID 96 (T): H 7.773 7.773 7.704 0.069 RESID 98 (L): N 122.520 122.520 124.079 -1.559 RESID 98 (L): HA 4.509 4.509 4.121 0.388 RESID 98 (L): CA 51.924 51.924 56.436 -4.512 RESID 98 (L): CB 39.400 39.400 41.080 -1.680 RESID 98 (L): H 7.929 7.929 7.729 0.200 RESID 99 (S): N 116.908 116.908 113.623 3.285 RESID 99 (S): HA 4.063 4.063 4.131 -0.068 RESID 99 (S): CA 57.959 57.959 61.029 -3.070 RESID 99 (S): CB 60.553 60.553 63.042 -2.489 RESID 99 (S): H 7.890 7.890 7.734 0.156 RESID 100 (E): N 120.438 120.438 119.876 0.562 RESID 100 (E): HA 4.048 4.048 4.156 -0.108 RESID 100 (E): CA 56.661 56.661 58.718 -2.057 RESID 100 (E): CB 26.074 26.074 29.506 -3.433 RESID 100 (E): H 8.483 8.483 8.245 0.238 RESID 101 (E): N 121.245 121.245 120.170 1.075 RESID 101 (E): HA 4.118 4.118 4.169 -0.051 RESID 101 (E): CA 56.036 56.036 58.817 -2.781 RESID 101 (E): CB 26.068 26.068 29.482 -3.414 RESID 101 (E): H 8.265 8.265 7.774 0.491 RESID 102 (A): N 121.752 121.752 121.443 0.309 RESID 102 (A): HA 4.090 4.090 4.142 -0.052 RESID 102 (A): CA 52.069 52.069 54.796 -2.727 RESID 102 (A): CB 15.195 15.195 18.329 -3.134 RESID 102 (A): H 8.299 8.299 7.869 0.430 RESID 103 (K): N 119.164 119.164 116.613 2.551 RESID 103 (K): HA 3.776 3.776 4.060 -0.284 RESID 103 (K): CA 57.444 57.444 59.264 -1.820 RESID 103 (K): CB 29.058 29.058 32.520 -3.462 RESID 103 (K): H 8.162 8.162 7.556 0.606 RESID 104 (R): N 119.658 119.658 117.477 2.181 RESID 104 (R): HA 3.938 3.938 4.259 -0.321 RESID 104 (R): CA 56.860 56.860 58.325 -1.466 RESID 104 (R): CB 26.574 26.574 30.050 -3.476 RESID 104 (R): H 8.124 8.124 7.475 0.649 RESID 105 (Q): N 118.041 118.041 118.245 -0.204 RESID 105 (Q): HA 4.119 4.119 4.146 -0.027 RESID 105 (Q): CA 56.087 56.087 57.406 -1.319 RESID 105 (Q): CB 25.114 25.114 27.980 -2.866 RESID 105 (Q): H 8.239 8.239 8.214 0.025 RESID 106 (M): N 120.652 120.652 117.861 2.791 RESID 106 (M): HA 3.874 3.874 4.371 -0.497 RESID 106 (M): CA 56.806 56.806 57.695 -0.889 RESID 106 (M): CB 29.684 29.684 32.789 -3.105 RESID 106 (M): H 8.018 8.018 7.640 0.378 RESID 107 (L): N 121.392 121.392 120.723 0.669 RESID 107 (L): HA 3.975 3.975 4.322 -0.347 RESID 107 (L): CA 55.240 55.240 57.095 -1.855 RESID 107 (L): CB 37.729 37.729 41.584 -3.855 RESID 107 (L): H 8.347 8.347 7.482 0.865 RESID 108 (T): N 118.592 118.592 114.746 3.846 RESID 108 (T): HA 4.001 4.001 4.038 -0.037 RESID 108 (T): CA 63.629 63.629 64.813 -1.184 RESID 108 (T): CB 65.560 65.560 68.730 -3.170 RESID 108 (T): H 8.554 8.554 7.896 0.658 RESID 109 (A): N 123.471 123.471 120.694 2.777 RESID 109 (A): HA 4.248 4.248 4.546 -0.298 RESID 109 (A): CA 51.865 51.865 53.162 -1.297 RESID 109 (A): CB 15.003 15.003 19.295 -4.292 RESID 109 (A): H 7.931 7.931 7.882 0.049 RESID 110 (S): N 116.087 116.087 115.636 0.451 RESID 110 (S): HA 4.048 4.048 4.059 -0.011 RESID 110 (S): CA 59.406 59.406 61.537 -2.131 RESID 110 (S): CB 59.468 59.468 63.122 -3.654 RESID 110 (S): H 8.362 8.362 7.450 0.912 RESID 111 (H): N 123.445 123.445 120.975 2.470 RESID 111 (H): HA 4.256 4.256 4.245 0.011 RESID 111 (H): CA 57.122 57.122 59.549 -2.427 RESID 111 (H): CB 26.863 26.863 29.541 -2.678 RESID 111 (H): H 8.022 8.022 7.919 0.103 RESID 112 (T): N 115.601 115.601 115.608 -0.007 RESID 112 (T): HA 3.674 3.674 3.978 -0.304 RESID 112 (T): CA 63.525 63.525 66.419 -2.894 RESID 112 (T): CB 66.081 66.081 68.220 -2.139 RESID 112 (T): H 8.185 8.185 7.495 0.691 RESID 113 (L): N 119.695 119.695 119.288 0.407 RESID 113 (L): HA 4.258 4.258 4.397 -0.139 RESID 113 (L): CA 55.454 55.454 57.064 -1.610 RESID 113 (L): CB 39.351 39.351 41.916 -2.565 RESID 113 (L): H 7.129 7.129 8.083 -0.954 RESID 114 (A): N 119.562 119.562 121.717 -2.155 RESID 114 (A): HA 3.835 3.835 4.172 -0.337 RESID 114 (A): CA 52.446 52.446 54.095 -1.649 RESID 114 (A): CB 15.110 15.110 18.818 -3.708 RESID 114 (A): H 7.474 7.474 7.481 -0.007 RESID 115 (V): N 120.076 120.076 118.381 1.695 RESID 115 (V): HA 3.420 3.420 3.494 -0.074 RESID 115 (V): CA 63.466 63.466 66.075 -2.609 RESID 115 (V): CB 28.592 28.592 31.849 -3.257 RESID 115 (V): H 8.088 8.088 8.350 -0.262 RESID 116 (D): N 120.644 120.644 118.592 2.052 RESID 116 (D): HA 4.535 4.535 4.394 0.141 RESID 116 (D): CA 54.112 54.112 56.705 -2.593 RESID 116 (D): CB 35.328 35.328 40.751 -5.423 RESID 116 (D): H 8.538 8.538 7.811 0.727 RESID 117 (A): N 124.024 124.024 122.803 1.221 RESID 117 (A): HA 3.957 3.957 3.983 -0.026 RESID 117 (A): CA 52.394 52.394 55.103 -2.709 RESID 117 (A): CB 15.116 15.116 18.377 -3.261 RESID 117 (A): H 8.441 8.441 7.618 0.823 RESID 118 (K): N 118.777 118.777 117.843 0.934 RESID 118 (K): HA 3.932 3.932 4.044 -0.112 RESID 118 (K): CA 56.394 56.394 59.278 -2.884 RESID 118 (K): CB 28.451 28.451 32.147 -3.696 RESID 118 (K): H 7.633 7.633 7.903 -0.270 RESID 119 (N): N 119.142 119.142 118.102 1.040 RESID 119 (N): HA 4.533 4.533 4.555 -0.022 RESID 119 (N): CA 52.995 52.995 55.240 -2.245 RESID 119 (N): CB 34.084 34.084 38.336 -4.252 RESID 119 (N): H 8.224 8.224 7.582 0.642 RESID 120 (L): N 123.090 123.090 122.023 1.067 RESID 120 (L): HA 4.117 4.117 4.383 -0.266 RESID 120 (L): CA 55.325 55.325 56.518 -1.193 RESID 120 (L): CB 37.463 37.463 41.408 -3.946 RESID 120 (L): H 8.112 8.112 8.122 -0.010 RESID 121 (L): N 120.452 120.452 122.027 -1.575 RESID 121 (L): HA 3.835 3.835 4.036 -0.201 RESID 121 (L): CA 55.202 55.202 58.524 -3.322 RESID 121 (L): CB 38.602 38.602 41.356 -2.754 RESID 121 (L): H 7.838 7.838 8.291 -0.453 RESID 122 (D): N 117.456 117.456 118.536 -1.080 RESID 122 (D): HA 4.371 4.371 4.289 0.082 RESID 122 (D): CA 54.605 54.605 57.426 -2.821 RESID 122 (D): CB 37.188 37.188 40.550 -3.362 RESID 122 (D): H 8.255 8.255 7.817 0.438 RESID 123 (A): N 122.347 122.347 122.006 0.341 RESID 123 (A): HA 4.172 4.172 4.080 0.092 RESID 123 (A): CA 52.081 52.081 54.997 -2.916 RESID 123 (A): CB 15.170 15.170 18.713 -3.543 RESID 123 (A): H 7.954 7.954 7.203 0.751 RESID 124 (V): N 121.576 121.576 116.236 5.340 RESID 124 (V): HA 3.512 3.512 3.646 -0.134 RESID 124 (V): CA 64.113 64.113 65.360 -1.247 RESID 124 (V): CB 28.266 28.266 30.883 -2.617 RESID 124 (V): H 8.626 8.626 7.902 0.724 RESID 125 (D): N 121.207 121.207 119.262 1.945 RESID 125 (D): HA 4.315 4.315 4.272 0.043 RESID 125 (D): CA 54.782 54.782 57.369 -2.587 RESID 125 (D): CB 36.847 36.847 40.786 -3.939 RESID 125 (D): H 9.157 9.157 8.646 0.511 RESID 126 (Q): N 117.824 117.824 118.260 -0.436 RESID 126 (Q): HA 4.059 4.059 4.272 -0.213 RESID 126 (Q): CA 55.444 55.444 57.419 -1.975 RESID 126 (Q): CB 25.930 25.930 28.795 -2.865 RESID 126 (Q): H 8.124 8.124 7.331 0.793 RESID 127 (A): N 122.709 122.709 124.418 -1.709 RESID 127 (A): HA 4.160 4.160 4.033 0.127 RESID 127 (A): CA 52.033 52.033 55.267 -3.234 RESID 127 (A): CB 17.106 17.106 18.396 -1.290 RESID 127 (A): H 7.950 7.950 7.950 0.000 RESID 128 (K): N 117.083 117.083 118.449 -1.366 RESID 128 (K): HA 3.823 3.823 4.008 -0.185 RESID 128 (K): CA 56.968 56.968 58.914 -1.946 RESID 128 (K): CB 29.792 29.792 32.191 -2.399 RESID 128 (K): H 8.412 8.412 8.003 0.409 RESID 129 (V): N 119.512 119.512 118.502 1.010 RESID 129 (V): HA 3.763 3.763 3.808 -0.045 RESID 129 (V): CA 63.073 63.073 66.335 -3.262 RESID 129 (V): CB 28.644 28.644 31.563 -2.919 RESID 129 (V): H 7.685 7.685 7.666 0.019 RESID 130 (L): N 120.658 120.658 118.897 1.761 RESID 130 (L): HA 4.101 4.101 4.128 -0.027 RESID 130 (L): CA 54.457 54.457 56.735 -2.278 RESID 130 (L): CB 38.802 38.802 41.383 -2.581 RESID 130 (L): H 7.795 7.795 7.263 0.532 RESID 131 (A): N 120.271 120.271 120.995 -0.724 RESID 131 (A): HA 4.237 4.237 4.104 0.133 RESID 131 (A): CA 50.207 50.207 54.731 -4.524 RESID 131 (A): CB 16.125 16.125 18.603 -2.478 RESID 131 (A): H 8.018 8.018 7.786 0.232 RESID 132 (N): N 115.024 115.024 117.042 -2.018 RESID 132 (N): HA 4.612 4.612 4.440 0.172 RESID 132 (N): CA 51.078 51.078 55.631 -4.553 RESID 132 (N): CB 35.462 35.462 37.937 -2.475 RESID 132 (N): H 7.831 7.831 7.568 0.263 RESID 133 (L): N 119.337 119.337 115.808 3.529 RESID 133 (L): HA 4.341 4.341 4.258 0.083 RESID 133 (L): CA 52.302 52.302 56.389 -4.087 RESID 133 (L): CB 39.555 39.555 41.588 -2.033 RESID 133 (L): H 7.927 7.927 7.605 0.322 RESID 134 (A): N 123.399 123.399 121.824 1.575 RESID 134 (A): HA 4.318 4.318 4.292 0.026 RESID 134 (A): CA 49.341 49.341 51.961 -2.620 RESID 134 (A): CB 16.455 16.455 18.891 -2.436 RESID 134 (A): H 7.798 7.798 7.337 0.461 N HA C CA CB H RESID 3 (L): 1.787 -0.530 ----- -2.440 -2.923 -0.525 RESID 4 (D): -1.209 -0.285 ----- -3.164 -4.211 0.341 RESID 5 (R): -4.705 -0.247 ----- -3.963 -1.580 -0.288 RESID 6 (T): 0.004 -0.394 ----- -0.957 -3.340 0.354 RESID 7 (D): 1.414 0.230 ----- -4.010 -3.015 0.087 RESID 8 (D): 1.939 -0.204 ----- -4.109 -3.832 -0.604 RESID 9 (L): 8.207 -0.699 ----- -0.804 -3.904 0.191 RESID 10 (V): 4.211 -0.510 ----- -0.740 -3.798 -0.167 RESID 11 (Y): 3.458 -0.743 ----- 1.133 -1.679 -0.517 RESID 12 (L): -1.915 -0.087 ----- -1.385 -3.508 0.855 RESID 13 (N): 0.134 -0.201 ----- -2.652 -2.776 0.387 RESID 14 (V): 2.550 -0.396 ----- 0.832 -3.859 1.310 RESID 15 (M): -2.834 0.268 ----- -5.499 -3.123 0.873 RESID 16 (E): 2.119 0.201 ----- -2.890 -2.547 0.239 RESID 17 (L): 0.990 0.034 ----- -2.594 -3.261 0.642 RESID 18 (V): 2.124 -0.340 ----- -1.077 -2.137 0.700 RESID 19 (R): 0.076 -0.324 ----- -1.590 -3.891 0.560 RESID 20 (A): 0.221 0.024 ----- -2.796 -3.395 -0.309 RESID 21 (V): 0.360 -0.317 ----- -0.930 -3.836 0.705 RESID 22 (L): 2.152 -0.056 ----- -1.953 -3.592 0.585 RESID 23 (E): 0.839 0.092 ----- -3.425 -3.439 -0.093 RESID 24 (L): 5.067 -0.302 ----- -1.434 -3.075 -0.025 RESID 25 (K): -2.120 -0.096 ----- -2.609 -3.484 0.398 RESID 26 (N): -1.105 0.043 ----- -3.376 -2.895 -0.009 RESID 27 (E): -0.342 -0.094 ----- -1.488 -1.915 0.419 RESID 28 (L): -1.256 -0.010 ----- -1.689 -3.192 0.486 RESID 29 (S): 0.497 -0.377 ----- -0.190 -3.534 0.319 RESID 30 (Q): -0.511 -0.003 ----- -3.366 -3.213 -0.240 RESID 31 (L): 1.041 -0.128 ----- -2.053 -5.326 -0.066 RESID 32 (P): ----- 0.280 ----- -2.859 -3.554 ----- RESID 33 (P): ----- 0.097 ----- -5.690 -3.210 ----- RESID 34 (E): -2.885 -0.182 ----- -3.498 -3.726 0.489 RESID 35 (G): 1.499 ----- ----- -2.581 ----- 1.055 RESID 36 (Y): -0.120 -0.288 ----- -2.812 -4.380 0.195 RESID 37 (V): -3.908 -0.043 ----- -3.151 -3.051 -0.224 RESID 38 (V): 3.353 -0.246 ----- -0.902 -2.911 -0.577 RESID 39 (V): -3.351 0.126 ----- -3.594 -3.495 -0.389 RESID 40 (V): -0.731 -0.008 ----- -3.064 -2.784 -0.423 RESID 41 (K): 2.775 -0.009 ----- -2.888 -2.994 -0.043 RESID 42 (N): 1.545 0.055 ----- -2.342 -3.710 0.396 RESID 43 (V): 4.691 -0.456 ----- -1.340 -3.794 0.134 RESID 44 (G): 0.617 ----- ----- -0.639 ----- 0.842 RESID 45 (L): 2.945 -0.163 ----- -2.101 -3.515 0.440 RESID 46 (T): 2.485 -0.317 ----- -2.718 -3.457 0.182 RESID 47 (L): 5.072 -0.392 ----- -2.181 -3.223 0.846 RESID 48 (R): 2.806 -0.320 ----- -1.282 -3.473 0.513 RESID 49 (K): 2.027 -0.284 ----- -1.038 -3.948 0.157 RESID 50 (L): 2.690 -0.366 ----- -1.953 -3.750 0.530 RESID 51 (I): -0.287 -0.560 ----- -2.921 -4.297 1.441 RESID 52 (G): 1.060 ----- ----- -1.763 ----- 0.104 RESID 53 (S): -0.396 -0.094 ----- -2.433 -3.869 0.132 RESID 54 (V): 2.528 -0.324 ----- -1.772 -3.387 -0.001 RESID 55 (D): 1.930 0.051 ----- -2.593 -3.803 0.257 RESID 56 (D): -2.162 -0.167 ----- -2.485 -3.513 -0.220 RESID 57 (L): -0.265 -0.165 ----- -1.365 -0.744 -0.339 RESID 58 (L): -3.646 -0.184 ----- -3.581 -1.983 0.661 RESID 59 (P): ----- -0.046 ----- -1.517 -2.731 ----- RESID 60 (S): -3.257 -0.074 ----- -1.069 -2.821 0.200 RESID 61 (L): 4.836 -0.257 ----- -1.767 -4.135 0.557 RESID 62 (P): ----- -0.710 ----- -1.166 -4.545 ----- RESID 63 (S): ----- 0.376 ----- -4.762 -2.647 -0.665 RESID 64 (S): -1.775 -0.054 ----- -3.266 -3.331 0.104 RESID 65 (S): 3.688 -0.111 ----- -1.814 -3.608 -0.208 RESID 66 (R): -3.449 -0.205 ----- -3.133 -3.358 -0.676 RESID 67 (T): -0.205 -0.012 ----- -3.097 -2.707 0.209 RESID 68 (E): 0.122 -0.054 ----- -2.526 -2.448 -0.115 RESID 69 (I): -0.471 -0.129 ----- -3.393 -3.111 -0.479 RESID 70 (E): 1.325 0.525 ----- -3.823 -2.655 0.220 RESID 71 (G): 1.164 ----- ----- -2.074 ----- 0.477 RESID 72 (T): -0.389 0.025 ----- -2.983 -3.418 -0.296 RESID 73 (Q): 5.110 -0.258 ----- -0.730 -1.214 0.160 RESID 74 (K): -1.882 -0.238 ----- -1.351 -3.640 0.490 RESID 75 (L): 1.715 -0.181 ----- -2.526 -2.786 -0.420 RESID 76 (L): -1.738 0.061 ----- -2.326 -3.131 -0.109 RESID 77 (N): 1.560 -0.250 ----- -0.799 -3.591 -0.055 RESID 78 (K): 5.248 -0.403 ----- 0.108 -4.507 -0.016 RESID 79 (D): 0.588 -0.100 ----- -4.186 -5.080 1.115 RESID 80 (L): 9.612 -0.532 ----- -0.579 -2.820 0.820 RESID 81 (A): -1.408 -0.006 ----- -2.761 -3.716 -0.588 RESID 82 (E): 1.745 0.065 ----- -2.522 -2.934 0.208 RESID 83 (L): -0.687 -0.193 ----- -1.715 -3.188 0.203 RESID 84 (I): 1.512 -0.019 ----- -2.795 -2.755 0.071 RESID 85 (N): 1.262 0.031 ----- -2.050 -2.952 0.337 RESID 86 (K): -0.200 -0.150 ----- -2.591 -4.079 1.165 RESID 87 (M): 3.702 0.176 ----- -2.724 -2.959 0.762 RESID 88 (R): 1.373 0.054 ----- -2.615 -3.204 0.533 RESID 89 (L): 2.539 -0.392 ----- -0.057 -3.339 0.344 RESID 90 (A): -0.202 -0.171 ----- -2.303 -4.770 0.618 RESID 91 (Q): 0.810 -0.380 ----- 0.723 -2.272 0.672 RESID 92 (Q): -2.411 0.048 ----- -2.339 -2.343 0.042 RESID 93 (N): -0.104 0.354 ----- -2.759 -1.490 -0.582 RESID 94 (A): 1.641 -0.167 ----- -0.232 -4.179 -1.226 RESID 95 (V): -6.923 0.718 ----- -5.253 -1.571 -0.236 RESID 96 (T): -5.026 0.044 ----- -2.221 -2.336 0.069 RESID 98 (L): -1.559 0.388 ----- -4.512 -1.680 0.200 RESID 99 (S): 3.285 -0.068 ----- -3.070 -2.489 0.156 RESID 100 (E): 0.562 -0.108 ----- -2.057 -3.433 0.238 RESID 101 (E): 1.075 -0.051 ----- -2.781 -3.414 0.491 RESID 102 (A): 0.309 -0.052 ----- -2.727 -3.134 0.430 RESID 103 (K): 2.551 -0.284 ----- -1.820 -3.462 0.606 RESID 104 (R): 2.181 -0.321 ----- -1.466 -3.476 0.649 RESID 105 (Q): -0.204 -0.027 ----- -1.319 -2.866 0.025 RESID 106 (M): 2.791 -0.497 ----- -0.889 -3.105 0.378 RESID 107 (L): 0.669 -0.347 ----- -1.855 -3.855 0.865 RESID 108 (T): 3.846 -0.037 ----- -1.184 -3.170 0.658 RESID 109 (A): 2.777 -0.298 ----- -1.297 -4.292 0.049 RESID 110 (S): 0.451 -0.011 ----- -2.131 -3.654 0.912 RESID 111 (H): 2.470 0.011 ----- -2.427 -2.678 0.103 RESID 112 (T): -0.007 -0.304 ----- -2.894 -2.139 0.691 RESID 113 (L): 0.407 -0.139 ----- -1.610 -2.565 -0.954 RESID 114 (A): -2.155 -0.337 ----- -1.649 -3.708 -0.007 RESID 115 (V): 1.695 -0.074 ----- -2.609 -3.257 -0.262 RESID 116 (D): 2.052 0.141 ----- -2.593 -5.423 0.727 RESID 117 (A): 1.221 -0.026 ----- -2.709 -3.261 0.823 RESID 118 (K): 0.934 -0.112 ----- -2.884 -3.696 -0.270 RESID 119 (N): 1.040 -0.022 ----- -2.245 -4.252 0.642 RESID 120 (L): 1.067 -0.266 ----- -1.193 -3.946 -0.010 RESID 121 (L): -1.575 -0.201 ----- -3.322 -2.754 -0.453 RESID 122 (D): -1.080 0.082 ----- -2.821 -3.362 0.438 RESID 123 (A): 0.341 0.092 ----- -2.916 -3.543 0.751 RESID 124 (V): 5.340 -0.134 ----- -1.247 -2.617 0.724 RESID 125 (D): 1.945 0.043 ----- -2.587 -3.939 0.511 RESID 126 (Q): -0.436 -0.213 ----- -1.975 -2.865 0.793 RESID 127 (A): -1.709 0.127 ----- -3.234 -1.290 0.000 RESID 128 (K): -1.366 -0.185 ----- -1.946 -2.399 0.409 RESID 129 (V): 1.010 -0.045 ----- -3.262 -2.919 0.019 RESID 130 (L): 1.761 -0.027 ----- -2.278 -2.581 0.532 RESID 131 (A): -0.724 0.133 ----- -4.524 -2.478 0.232 RESID 132 (N): -2.018 0.172 ----- -4.553 -2.475 0.263 RESID 133 (L): 3.529 0.083 ----- -4.087 -2.033 0.322 RESID 134 (A): 1.575 0.026 ----- -2.620 -2.436 0.461 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 127 Average Difference: -0.744 +/- 2.499 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 136 Average Difference: 0.112 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.600 ppm Count: 132 Average Difference: 2.306 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 3.292 ppm Count: 128 Average Difference: 3.194 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 128 Average Difference: -0.222 +/- 0.473 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 120.501 -2.870 RESID 2 (N): HA 4.616 4.616 4.818 -0.202 RESID 2 (N): CA 50.034 50.034 53.129 -3.095 RESID 2 (N): CB 35.343 35.343 38.518 -3.175 RESID 2 (N): H 8.308 8.308 8.368 -0.060 RESID 3 (L): N 122.294 122.294 123.424 -1.130 RESID 3 (L): HA 4.243 4.243 4.731 -0.488 RESID 3 (L): CA 51.936 51.936 53.443 -1.507 RESID 3 (L): CB 39.287 39.287 41.107 -1.820 RESID 3 (L): H 7.915 7.915 8.068 -0.153 RESID 4 (D): N 121.420 121.420 122.628 -1.208 RESID 4 (D): HA 4.475 4.475 4.712 -0.237 RESID 4 (D): CA 51.150 51.150 54.409 -3.259 RESID 4 (D): CB 37.933 37.933 41.684 -3.751 RESID 4 (D): H 8.397 8.397 7.931 0.466 RESID 5 (R): N 122.334 122.334 120.913 1.421 RESID 5 (R): HA 4.228 4.228 4.618 -0.390 RESID 5 (R): CA 51.530 51.530 55.507 -3.977 RESID 5 (R): CB 27.182 27.182 31.968 -4.786 RESID 5 (R): H 8.471 8.471 8.506 -0.035 RESID 6 (T): N 116.759 116.759 114.153 2.606 RESID 6 (T): HA 3.835 3.835 4.685 -0.850 RESID 6 (T): CA 62.418 62.418 60.371 2.047 RESID 6 (T): CB 65.684 65.684 71.730 -6.046 RESID 6 (T): H 8.228 8.228 7.908 0.320 RESID 7 (D): N 120.457 120.457 121.115 -0.658 RESID 7 (D): HA 4.553 4.553 4.427 0.126 RESID 7 (D): CA 51.185 51.185 56.182 -4.997 RESID 7 (D): CB 37.478 37.478 40.989 -3.511 RESID 7 (D): H 8.555 8.555 8.649 -0.094 RESID 8 (D): N 118.958 118.958 120.224 -1.266 RESID 8 (D): HA 4.628 4.628 4.653 -0.025 RESID 8 (D): CA 49.884 49.884 54.135 -4.251 RESID 8 (D): CB 38.699 38.699 39.167 -0.468 RESID 8 (D): H 7.392 7.392 8.611 -1.219 RESID 9 (L): N 125.523 125.523 125.106 0.417 RESID 9 (L): HA 4.092 4.092 4.144 -0.052 RESID 9 (L): CA 54.660 54.660 57.841 -3.181 RESID 9 (L): CB 38.837 38.837 42.254 -3.417 RESID 9 (L): H 8.281 8.281 8.037 0.244 RESID 10 (V): N 119.407 119.407 113.327 6.080 RESID 10 (V): HA 3.628 3.628 3.848 -0.220 RESID 10 (V): CA 63.749 63.749 64.273 -0.524 RESID 10 (V): CB 27.961 27.961 30.558 -2.597 RESID 10 (V): H 7.782 7.782 8.001 -0.219 RESID 11 (Y): N 119.726 119.726 119.020 0.706 RESID 11 (Y): HA 3.833 3.833 4.561 -0.728 RESID 11 (Y): CA 58.909 58.909 59.360 -0.451 RESID 11 (Y): CB 35.533 35.533 39.390 -3.857 RESID 11 (Y): H 7.886 7.886 7.862 0.024 RESID 12 (L): N 118.175 118.175 118.809 -0.634 RESID 12 (L): HA 3.760 3.760 3.699 0.061 RESID 12 (L): CA 55.180 55.180 56.545 -1.365 RESID 12 (L): CB 38.927 38.927 41.730 -2.803 RESID 12 (L): H 8.324 8.324 7.416 0.908 RESID 13 (N): N 117.097 117.097 115.342 1.755 RESID 13 (N): HA 4.527 4.527 4.705 -0.178 RESID 13 (N): CA 52.950 52.950 55.139 -2.189 RESID 13 (N): CB 35.906 35.906 39.812 -3.906 RESID 13 (N): H 8.193 8.193 7.521 0.671 RESID 14 (V): N 123.078 123.078 121.013 2.065 RESID 14 (V): HA 3.480 3.480 3.885 -0.405 RESID 14 (V): CA 65.015 65.015 64.426 0.589 RESID 14 (V): CB 28.303 28.303 31.931 -3.628 RESID 14 (V): H 8.757 8.757 7.269 1.488 RESID 15 (M): N 116.703 116.703 118.992 -2.289 RESID 15 (M): HA 4.231 4.231 4.196 0.035 RESID 15 (M): CA 53.872 53.872 58.525 -4.653 RESID 15 (M): CB 29.138 29.138 32.336 -3.198 RESID 15 (M): H 8.269 8.269 7.295 0.974 RESID 16 (E): N 120.646 120.646 117.813 2.833 RESID 16 (E): HA 4.117 4.117 4.062 0.055 RESID 16 (E): CA 56.211 56.211 59.068 -2.857 RESID 16 (E): CB 26.381 26.381 29.042 -2.661 RESID 16 (E): H 8.063 8.063 8.204 -0.141 RESID 17 (L): N 122.872 122.872 121.167 1.705 RESID 17 (L): HA 4.120 4.120 4.181 -0.061 RESID 17 (L): CA 55.203 55.203 57.502 -2.299 RESID 17 (L): CB 38.680 38.680 42.287 -3.607 RESID 17 (L): H 7.907 7.907 7.521 0.386 RESID 18 (V): N 119.138 119.138 115.790 3.348 RESID 18 (V): HA 3.346 3.346 3.748 -0.402 RESID 18 (V): CA 64.344 64.344 65.010 -0.666 RESID 18 (V): CB 28.696 28.696 31.255 -2.559 RESID 18 (V): H 8.691 8.691 7.493 1.198 RESID 19 (R): N 119.083 119.083 117.867 1.216 RESID 19 (R): HA 3.946 3.946 4.308 -0.362 RESID 19 (R): CA 56.997 56.997 57.478 -0.481 RESID 19 (R): CB 26.827 26.827 30.524 -3.697 RESID 19 (R): H 8.109 8.109 7.130 0.979 RESID 20 (A): N 121.844 121.844 121.139 0.705 RESID 20 (A): HA 4.161 4.161 4.124 0.037 RESID 20 (A): CA 52.099 52.099 54.656 -2.557 RESID 20 (A): CB 15.068 15.068 18.332 -3.264 RESID 20 (A): H 8.101 8.101 7.611 0.490 RESID 21 (V): N 117.623 117.623 116.207 1.416 RESID 21 (V): HA 3.632 3.632 3.940 -0.308 RESID 21 (V): CA 63.618 63.618 64.124 -0.506 RESID 21 (V): CB 28.548 28.548 32.241 -3.693 RESID 21 (V): H 8.313 8.313 7.651 0.662 RESID 22 (L): N 122.709 122.709 119.307 3.402 RESID 22 (L): HA 4.074 4.074 4.313 -0.239 RESID 22 (L): CA 55.019 55.019 56.550 -1.531 RESID 22 (L): CB 38.302 38.302 42.596 -4.294 RESID 22 (L): H 8.346 8.346 7.723 0.623 RESID 23 (E): N 119.283 119.283 118.297 0.986 RESID 23 (E): HA 4.124 4.124 4.064 0.060 RESID 23 (E): CA 55.981 55.981 59.247 -3.266 RESID 23 (E): CB 26.182 26.182 29.612 -3.430 RESID 23 (E): H 8.069 8.069 7.946 0.123 RESID 24 (L): N 120.064 120.064 113.920 6.144 RESID 24 (L): HA 3.980 3.980 4.475 -0.495 RESID 24 (L): CA 55.463 55.463 56.085 -0.622 RESID 24 (L): CB 38.323 38.323 41.011 -2.688 RESID 24 (L): H 7.609 7.609 7.634 -0.025 RESID 25 (K): N 116.908 116.908 121.417 -4.509 RESID 25 (K): HA 3.818 3.818 4.158 -0.340 RESID 25 (K): CA 56.786 56.786 59.913 -3.127 RESID 25 (K): CB 28.943 28.943 32.263 -3.320 RESID 25 (K): H 7.857 7.857 7.818 0.039 RESID 26 (N): N 116.447 116.447 117.972 -1.525 RESID 26 (N): HA 4.536 4.536 4.627 -0.091 RESID 26 (N): CA 52.176 52.176 55.464 -3.288 RESID 26 (N): CB 35.530 35.530 38.617 -3.087 RESID 26 (N): H 7.961 7.961 7.914 0.047 RESID 27 (E): N 118.235 118.235 119.886 -1.651 RESID 27 (E): HA 4.380 4.380 4.304 0.076 RESID 27 (E): CA 54.473 54.473 56.891 -2.418 RESID 27 (E): CB 26.635 26.635 29.212 -2.577 RESID 27 (E): H 8.197 8.197 7.770 0.427 RESID 28 (L): N 119.309 119.309 120.477 -1.168 RESID 28 (L): HA 3.983 3.983 4.062 -0.079 RESID 28 (L): CA 55.210 55.210 57.664 -2.454 RESID 28 (L): CB 38.680 38.680 41.817 -3.137 RESID 28 (L): H 8.056 8.056 7.348 0.708 RESID 29 (S): N 111.270 111.270 112.203 -0.933 RESID 29 (S): HA 4.258 4.258 4.556 -0.298 RESID 29 (S): CA 57.830 57.830 58.175 -0.345 RESID 29 (S): CB 60.019 60.019 63.370 -3.351 RESID 29 (S): H 8.075 8.075 7.964 0.111 RESID 30 (Q): N 117.929 117.929 120.304 -2.375 RESID 30 (Q): HA 4.539 4.539 4.472 0.067 RESID 30 (Q): CA 52.480 52.480 56.869 -4.389 RESID 30 (Q): CB 27.102 27.102 31.386 -4.284 RESID 30 (Q): H 7.795 7.795 7.984 -0.189 RESID 31 (L): N 122.454 122.454 121.664 0.790 RESID 31 (L): HA 4.664 4.664 4.871 -0.207 RESID 31 (L): CA 50.165 50.165 52.300 -2.135 RESID 31 (L): CB 38.701 38.701 43.341 -4.640 RESID 31 (L): H 7.644 7.644 7.607 0.037 RESID 32 (P): HA 4.862 4.862 4.683 0.179 RESID 32 (P): CA 58.335 58.335 61.382 -3.047 RESID 32 (P): CB 27.508 27.508 31.103 -3.595 RESID 33 (P): HA 4.500 4.500 4.264 0.236 RESID 33 (P): CA 59.699 59.699 65.145 -5.446 RESID 33 (P): CB 28.911 28.911 32.123 -3.212 RESID 34 (E): N 116.183 116.183 117.538 -1.355 RESID 34 (E): HA 4.029 4.029 4.115 -0.086 RESID 34 (E): CA 55.817 55.817 59.299 -3.482 RESID 34 (E): CB 25.254 25.254 28.405 -3.151 RESID 34 (E): H 9.120 9.120 8.841 0.279 RESID 35 (G): N 107.066 107.066 105.931 1.135 RESID 35 (G): CA 42.921 42.921 45.469 -2.548 RESID 35 (G): H 8.314 8.314 7.801 0.512 RESID 36 (Y): N 119.346 119.346 121.267 -1.921 RESID 36 (Y): HA 4.303 4.303 4.507 -0.204 RESID 36 (Y): CA 55.672 55.672 59.336 -3.664 RESID 36 (Y): CB 34.367 34.367 39.248 -4.880 RESID 36 (Y): H 7.781 7.781 7.796 -0.015 RESID 37 (V): N 116.348 116.348 119.534 -3.186 RESID 37 (V): HA 3.827 3.827 3.808 0.019 RESID 37 (V): CA 62.520 62.520 65.928 -3.408 RESID 37 (V): CB 28.643 28.643 31.681 -3.038 RESID 37 (V): H 7.378 7.378 7.929 -0.551 RESID 38 (V): N 119.494 119.494 113.778 5.716 RESID 38 (V): HA 3.666 3.666 4.022 -0.356 RESID 38 (V): CA 62.989 62.989 63.594 -0.605 RESID 38 (V): CB 28.817 28.817 30.657 -1.839 RESID 38 (V): H 7.200 7.200 7.721 -0.521 RESID 39 (V): N 117.094 117.094 120.211 -3.117 RESID 39 (V): HA 3.965 3.965 3.831 0.134 RESID 39 (V): CA 62.333 62.333 65.442 -3.109 RESID 39 (V): CB 28.518 28.518 31.995 -3.477 RESID 39 (V): H 7.163 7.163 7.305 -0.142 RESID 40 (V): N 119.702 119.702 120.526 -0.824 RESID 40 (V): HA 3.534 3.534 3.540 -0.006 RESID 40 (V): CA 63.920 63.920 66.582 -2.662 RESID 40 (V): CB 28.382 28.382 30.781 -2.399 RESID 40 (V): H 7.949 7.949 8.581 -0.632 RESID 41 (K): N 122.322 122.322 119.239 3.083 RESID 41 (K): HA 4.047 4.047 4.036 0.011 RESID 41 (K): CA 56.827 56.827 59.550 -2.723 RESID 41 (K): CB 29.100 29.100 32.108 -3.008 RESID 41 (K): H 8.244 8.244 8.081 0.163 RESID 42 (N): N 118.585 118.585 117.896 0.689 RESID 42 (N): HA 4.574 4.574 4.506 0.068 RESID 42 (N): CA 53.248 53.248 55.543 -2.295 RESID 42 (N): CB 34.435 34.435 38.334 -3.899 RESID 42 (N): H 7.982 7.982 7.784 0.198 RESID 43 (V): N 122.328 122.328 117.646 4.682 RESID 43 (V): HA 3.524 3.524 3.978 -0.454 RESID 43 (V): CA 64.049 64.049 64.896 -0.847 RESID 43 (V): CB 28.236 28.236 31.873 -3.637 RESID 43 (V): H 8.213 8.213 7.782 0.431 RESID 44 (G): N 106.414 106.414 106.403 0.011 RESID 44 (G): CA 44.807 44.807 45.596 -0.789 RESID 44 (G): H 8.349 8.349 7.558 0.791 RESID 45 (L): N 123.430 123.430 121.345 2.085 RESID 45 (L): HA 4.131 4.131 4.308 -0.177 RESID 45 (L): CA 54.728 54.728 56.169 -1.442 RESID 45 (L): CB 38.718 38.718 42.307 -3.589 RESID 45 (L): H 8.203 8.203 7.836 0.367 RESID 46 (T): N 117.096 117.096 115.654 1.442 RESID 46 (T): HA 3.862 3.862 3.910 -0.048 RESID 46 (T): CA 63.646 63.646 66.716 -3.070 RESID 46 (T): CB 65.380 65.380 68.859 -3.479 RESID 46 (T): H 8.098 8.098 7.700 0.398 RESID 47 (L): N 123.627 123.627 118.363 5.264 RESID 47 (L): HA 4.059 4.059 4.054 0.005 RESID 47 (L): CA 55.041 55.041 58.215 -3.174 RESID 47 (L): CB 38.072 38.072 40.967 -2.895 RESID 47 (L): H 8.665 8.665 7.861 0.804 RESID 48 (R): N 119.322 119.322 115.459 3.863 RESID 48 (R): HA 3.937 3.937 4.081 -0.144 RESID 48 (R): CA 56.798 56.798 58.338 -1.540 RESID 48 (R): CB 26.781 26.781 29.888 -3.107 RESID 48 (R): H 8.123 8.123 7.839 0.284 RESID 49 (K): N 120.295 120.295 118.344 1.951 RESID 49 (K): HA 4.049 4.049 4.282 -0.233 RESID 49 (K): CA 56.712 56.712 57.834 -1.122 RESID 49 (K): CB 29.249 29.249 33.240 -3.991 RESID 49 (K): H 7.685 7.685 7.343 0.342 RESID 50 (L): N 121.345 121.345 116.395 4.950 RESID 50 (L): HA 4.074 4.074 4.588 -0.514 RESID 50 (L): CA 55.024 55.024 56.254 -1.230 RESID 50 (L): CB 38.309 38.309 42.342 -4.033 RESID 50 (L): H 8.157 8.157 7.783 0.374 RESID 51 (I): N 120.276 120.276 121.753 -1.477 RESID 51 (I): HA 3.418 3.418 3.902 -0.484 RESID 51 (I): CA 61.865 61.865 65.187 -3.322 RESID 51 (I): CB 33.184 33.184 37.516 -4.332 RESID 51 (I): H 8.981 8.981 8.602 0.379 RESID 52 (G): N 106.021 106.021 105.082 0.939 RESID 52 (G): CA 44.625 44.625 46.629 -2.004 RESID 52 (G): H 8.136 8.136 8.686 -0.550 RESID 53 (S): N 116.896 116.896 117.234 -0.338 RESID 53 (S): HA 4.348 4.348 4.362 -0.014 RESID 53 (S): CA 58.386 58.386 61.224 -2.838 RESID 53 (S): CB 59.840 59.840 63.310 -3.470 RESID 53 (S): H 8.113 8.113 8.152 -0.039 RESID 54 (V): N 123.810 123.810 118.594 5.216 RESID 54 (V): HA 3.622 3.622 4.120 -0.498 RESID 54 (V): CA 63.551 63.551 64.513 -0.962 RESID 54 (V): CB 28.573 28.573 32.530 -3.957 RESID 54 (V): H 7.789 7.789 7.161 0.628 RESID 55 (D): N 122.514 122.514 121.377 1.137 RESID 55 (D): HA 4.433 4.433 4.310 0.123 RESID 55 (D): CA 55.059 55.059 57.760 -2.701 RESID 55 (D): CB 36.787 36.787 40.802 -4.015 RESID 55 (D): H 8.626 8.626 8.475 0.151 RESID 56 (D): N 116.790 116.790 119.273 -2.483 RESID 56 (D): HA 4.374 4.374 4.470 -0.096 RESID 56 (D): CA 53.527 53.527 56.075 -2.548 RESID 56 (D): CB 37.783 37.783 41.131 -3.348 RESID 56 (D): H 7.736 7.736 7.846 -0.110 RESID 57 (L): N 118.956 118.956 117.931 1.025 RESID 57 (L): HA 4.363 4.363 4.562 -0.199 RESID 57 (L): CA 52.545 52.545 53.522 -0.977 RESID 57 (L): CB 40.602 40.602 42.094 -1.492 RESID 57 (L): H 7.358 7.358 7.689 -0.331 RESID 58 (L): N 119.411 119.411 122.406 -2.995 RESID 58 (L): HA 3.890 3.890 4.182 -0.292 RESID 58 (L): CA 57.257 57.257 60.664 -3.407 RESID 58 (L): CB 37.501 37.501 40.157 -2.656 RESID 58 (L): H 7.842 7.842 7.466 0.376 RESID 59 (P): HA 4.330 4.330 4.347 -0.017 RESID 59 (P): CA 62.566 62.566 64.592 -2.026 RESID 59 (P): CB 28.343 28.343 31.152 -2.809 RESID 60 (S): N 110.513 110.513 114.103 -3.590 RESID 60 (S): HA 4.350 4.350 4.284 0.066 RESID 60 (S): CA 58.446 58.446 60.360 -1.914 RESID 60 (S): CB 61.153 61.153 63.135 -1.982 RESID 60 (S): H 8.117 8.117 8.210 -0.093 RESID 61 (L): N 122.023 122.023 121.585 0.438 RESID 61 (L): HA 4.683 4.683 4.697 -0.014 RESID 61 (L): CA 49.389 49.389 51.349 -1.960 RESID 61 (L): CB 37.633 37.633 40.363 -2.730 RESID 61 (L): H 7.802 7.802 7.214 0.588 RESID 62 (P): HA 4.008 4.008 4.543 -0.535 RESID 62 (P): CA 61.194 61.194 62.213 -1.019 RESID 62 (P): CB 28.385 28.385 32.508 -4.123 RESID 63 (S): HA 4.416 4.416 4.430 -0.014 RESID 63 (S): CA 56.891 56.891 59.951 -3.060 RESID 63 (S): CB 59.896 59.896 62.031 -2.135 RESID 63 (S): H 7.985 7.985 8.533 -0.548 RESID 64 (S): N 115.279 115.279 117.546 -2.267 RESID 64 (S): HA 4.255 4.255 4.538 -0.283 RESID 64 (S): CA 57.906 57.906 59.465 -1.560 RESID 64 (S): CB 59.627 59.627 63.491 -3.864 RESID 64 (S): H 8.550 8.550 8.348 0.202 RESID 65 (S): N 117.829 117.829 118.302 -0.473 RESID 65 (S): HA 4.541 4.541 4.617 -0.076 RESID 65 (S): CA 57.789 57.789 60.292 -2.503 RESID 65 (S): CB 61.171 61.171 64.373 -3.202 RESID 65 (S): H 7.510 7.510 7.970 -0.460 RESID 66 (R): N 120.276 120.276 123.458 -3.182 RESID 66 (R): HA 3.742 3.742 4.072 -0.330 RESID 66 (R): CA 57.510 57.510 59.700 -2.189 RESID 66 (R): CB 26.890 26.890 30.091 -3.201 RESID 66 (R): H 7.804 7.804 7.621 0.183 RESID 67 (T): N 113.506 113.506 113.489 0.017 RESID 67 (T): HA 3.974 3.974 4.082 -0.108 RESID 67 (T): CA 63.482 63.482 65.990 -2.508 RESID 67 (T): CB 65.385 65.385 68.199 -2.814 RESID 67 (T): H 7.995 7.995 8.186 -0.191 RESID 68 (E): N 122.251 122.251 121.760 0.491 RESID 68 (E): HA 4.121 4.121 4.088 0.033 RESID 68 (E): CA 56.197 56.197 59.130 -2.933 RESID 68 (E): CB 26.520 26.520 29.090 -2.570 RESID 68 (E): H 7.907 7.907 7.699 0.208 RESID 69 (I): N 121.022 121.022 120.287 0.735 RESID 69 (I): HA 3.493 3.493 3.811 -0.318 RESID 69 (I): CA 62.668 62.668 65.380 -2.712 RESID 69 (I): CB 34.837 34.837 38.166 -3.329 RESID 69 (I): H 7.907 7.907 7.359 0.548 RESID 70 (E): N 120.946 120.946 119.635 1.311 RESID 70 (E): HA 4.498 4.498 4.088 0.410 RESID 70 (E): CA 56.082 56.082 58.733 -2.651 RESID 70 (E): CB 26.601 26.601 29.568 -2.967 RESID 70 (E): H 8.932 8.932 8.009 0.923 RESID 71 (G): N 106.288 106.288 105.467 0.821 RESID 71 (G): CA 44.197 44.197 45.543 -1.346 RESID 71 (G): H 8.049 8.049 7.734 0.315 RESID 72 (T): N 119.521 119.521 115.573 3.948 RESID 72 (T): HA 4.106 4.106 4.352 -0.246 RESID 72 (T): CA 63.268 63.268 64.014 -0.747 RESID 72 (T): CB 65.029 65.029 69.689 -4.660 RESID 72 (T): H 7.943 7.943 7.404 0.539 RESID 73 (Q): N 122.305 122.305 120.989 1.316 RESID 73 (Q): HA 3.773 3.773 4.146 -0.373 RESID 73 (Q): CA 57.686 57.686 58.184 -0.499 RESID 73 (Q): CB 27.041 27.041 28.370 -1.329 RESID 73 (Q): H 8.472 8.472 8.636 -0.164 RESID 74 (K): N 117.470 117.470 116.579 0.891 RESID 74 (K): HA 4.045 4.045 4.381 -0.336 RESID 74 (K): CA 56.876 56.876 57.763 -0.887 RESID 74 (K): CB 28.951 28.951 32.343 -3.392 RESID 74 (K): H 7.769 7.769 8.079 -0.310 RESID 75 (L): N 121.770 121.770 119.510 2.260 RESID 75 (L): HA 4.066 4.066 4.390 -0.324 RESID 75 (L): CA 54.945 54.945 56.996 -2.051 RESID 75 (L): CB 38.549 38.549 41.618 -3.069 RESID 75 (L): H 7.670 7.670 7.439 0.231 RESID 76 (L): N 118.590 118.590 120.785 -2.195 RESID 76 (L): HA 4.111 4.111 4.048 0.063 RESID 76 (L): CA 55.200 55.200 57.656 -2.456 RESID 76 (L): CB 38.446 38.446 41.704 -3.258 RESID 76 (L): H 7.985 7.985 8.019 -0.034 RESID 77 (N): N 116.292 116.292 114.662 1.630 RESID 77 (N): HA 4.448 4.448 4.679 -0.231 RESID 77 (N): CA 53.609 53.609 54.422 -0.813 RESID 77 (N): CB 35.496 35.496 38.922 -3.426 RESID 77 (N): H 7.620 7.620 7.805 -0.185 RESID 78 (K): N 124.328 124.328 119.169 5.159 RESID 78 (K): HA 4.092 4.092 4.492 -0.400 RESID 78 (K): CA 56.706 56.706 56.726 -0.020 RESID 78 (K): CB 28.745 28.745 33.139 -4.394 RESID 78 (K): H 7.939 7.939 7.881 0.058 RESID 79 (D): N 120.664 120.664 119.967 0.697 RESID 79 (D): HA 4.333 4.333 4.450 -0.117 RESID 79 (D): CA 52.584 52.584 56.792 -4.208 RESID 79 (D): CB 35.446 35.446 40.603 -5.157 RESID 79 (D): H 9.135 9.135 7.983 1.152 RESID 80 (L): N 122.863 122.863 113.597 9.266 RESID 80 (L): HA 4.065 4.065 4.619 -0.554 RESID 80 (L): CA 55.030 55.030 55.574 -0.544 RESID 80 (L): CB 37.735 37.735 40.482 -2.747 RESID 80 (L): H 8.397 8.397 7.583 0.814 RESID 81 (A): N 121.604 121.604 123.604 -2.000 RESID 81 (A): HA 4.027 4.027 3.983 0.044 RESID 81 (A): CA 52.448 52.448 55.293 -2.845 RESID 81 (A): CB 14.402 14.402 18.194 -3.792 RESID 81 (A): H 7.730 7.730 8.308 -0.578 RESID 82 (E): N 118.196 118.196 116.901 1.295 RESID 82 (E): HA 4.289 4.289 4.176 0.113 RESID 82 (E): CA 55.821 55.821 58.423 -2.602 RESID 82 (E): CB 26.299 26.299 29.461 -3.162 RESID 82 (E): H 8.223 8.223 7.981 0.242 RESID 83 (L): N 121.033 121.033 121.824 -0.791 RESID 83 (L): HA 3.955 3.955 4.146 -0.191 RESID 83 (L): CA 55.624 55.624 57.602 -1.978 RESID 83 (L): CB 38.483 38.483 41.778 -3.295 RESID 83 (L): H 7.905 7.905 7.667 0.238 RESID 84 (I): N 119.483 119.483 118.203 1.280 RESID 84 (I): HA 3.560 3.560 3.476 0.084 RESID 84 (I): CA 62.834 62.834 65.987 -3.152 RESID 84 (I): CB 34.702 34.702 37.468 -2.766 RESID 84 (I): H 8.534 8.534 8.617 -0.083 RESID 85 (N): N 118.591 118.591 117.796 0.795 RESID 85 (N): HA 4.454 4.454 4.419 0.035 RESID 85 (N): CA 53.765 53.765 55.989 -2.224 RESID 85 (N): CB 35.462 35.462 38.361 -2.900 RESID 85 (N): H 8.154 8.154 7.801 0.353 RESID 86 (K): N 117.823 117.823 120.040 -2.217 RESID 86 (K): HA 4.097 4.097 4.165 -0.068 RESID 86 (K): CA 54.888 54.888 58.296 -3.408 RESID 86 (K): CB 28.268 28.268 32.309 -4.041 RESID 86 (K): H 8.533 8.533 7.737 0.796 RESID 87 (M): N 122.900 122.900 118.810 4.090 RESID 87 (M): HA 4.386 4.386 4.236 0.150 RESID 87 (M): CA 56.165 56.165 58.155 -1.990 RESID 87 (M): CB 29.519 29.519 32.015 -2.496 RESID 87 (M): H 8.739 8.739 7.422 1.317 RESID 88 (R): N 119.722 119.722 117.005 2.717 RESID 88 (R): HA 4.119 4.119 4.151 -0.032 RESID 88 (R): CA 56.287 56.287 58.652 -2.365 RESID 88 (R): CB 26.511 26.511 29.521 -3.010 RESID 88 (R): H 8.291 8.291 7.755 0.536 RESID 89 (L): N 119.699 119.699 118.029 1.670 RESID 89 (L): HA 4.072 4.072 4.437 -0.365 RESID 89 (L): CA 54.821 54.821 56.199 -1.378 RESID 89 (L): CB 38.657 38.657 42.293 -3.636 RESID 89 (L): H 7.754 7.754 7.396 0.358 RESID 90 (A): N 122.323 122.323 122.948 -0.625 RESID 90 (A): HA 4.035 4.035 4.160 -0.125 RESID 90 (A): CA 52.219 52.219 54.767 -2.549 RESID 90 (A): CB 14.806 14.806 19.015 -4.209 RESID 90 (A): H 8.146 8.146 7.713 0.433 RESID 91 (Q): N 116.848 116.848 114.990 1.858 RESID 91 (Q): HA 3.996 3.996 4.353 -0.357 RESID 91 (Q): CA 55.339 55.339 55.580 -0.241 RESID 91 (Q): CB 26.112 26.112 28.032 -1.920 RESID 91 (Q): H 8.235 8.235 8.045 0.190 RESID 92 (Q): N 118.019 118.019 120.468 -2.449 RESID 92 (Q): HA 4.135 4.135 4.378 -0.243 RESID 92 (Q): CA 54.773 54.773 55.549 -0.776 RESID 92 (Q): CB 26.012 26.012 28.987 -2.975 RESID 92 (Q): H 8.045 8.045 7.615 0.430 RESID 93 (N): N 115.968 115.968 116.626 -0.658 RESID 93 (N): HA 4.807 4.807 4.379 0.428 RESID 93 (N): CA 50.779 50.779 53.654 -2.875 RESID 93 (N): CB 35.656 35.656 37.362 -1.706 RESID 93 (N): H 7.823 7.823 8.548 -0.725 RESID 94 (A): N 123.239 123.239 121.513 1.726 RESID 94 (A): HA 4.288 4.288 4.193 0.095 RESID 94 (A): CA 51.725 51.725 53.016 -1.291 RESID 94 (A): CB 16.092 16.092 19.671 -3.579 RESID 94 (A): H 7.645 7.645 8.032 -0.387 RESID 95 (V): N 111.959 111.959 122.023 -10.064 RESID 95 (V): HA 4.453 4.453 4.120 0.333 RESID 95 (V): CA 58.251 58.251 63.012 -4.761 RESID 95 (V): CB 28.512 28.512 30.713 -2.201 RESID 95 (V): H 7.891 7.891 8.358 -0.467 RESID 96 (T): N 113.698 113.698 117.868 -4.170 RESID 96 (T): HA 4.631 4.631 4.497 0.134 RESID 96 (T): CA 58.630 58.630 61.505 -2.875 RESID 96 (T): CB 68.174 68.174 69.285 -1.111 RESID 96 (T): H 7.773 7.773 8.242 -0.469 RESID 98 (L): N 122.520 122.520 121.143 1.377 RESID 98 (L): HA 4.509 4.509 4.541 -0.032 RESID 98 (L): CA 51.924 51.924 55.259 -3.335 RESID 98 (L): CB 39.400 39.400 42.658 -3.258 RESID 98 (L): H 7.929 7.929 7.444 0.485 RESID 99 (S): N 116.908 116.908 113.552 3.356 RESID 99 (S): HA 4.063 4.063 4.203 -0.140 RESID 99 (S): CA 57.959 57.959 59.780 -1.821 RESID 99 (S): CB 60.553 60.553 62.925 -2.372 RESID 99 (S): H 7.890 7.890 8.243 -0.353 RESID 100 (E): N 120.438 120.438 118.946 1.492 RESID 100 (E): HA 4.048 4.048 4.309 -0.261 RESID 100 (E): CA 56.661 56.661 57.978 -1.317 RESID 100 (E): CB 26.074 26.074 30.234 -4.160 RESID 100 (E): H 8.483 8.483 8.235 0.248 RESID 101 (E): N 121.245 121.245 120.990 0.255 RESID 101 (E): HA 4.118 4.118 4.116 0.002 RESID 101 (E): CA 56.036 56.036 59.404 -3.368 RESID 101 (E): CB 26.068 26.068 29.417 -3.349 RESID 101 (E): H 8.265 8.265 8.522 -0.257 RESID 102 (A): N 121.752 121.752 120.789 0.963 RESID 102 (A): HA 4.090 4.090 4.168 -0.078 RESID 102 (A): CA 52.069 52.069 54.513 -2.444 RESID 102 (A): CB 15.195 15.195 18.045 -2.850 RESID 102 (A): H 8.299 8.299 8.361 -0.062 RESID 103 (K): N 119.164 119.164 118.232 0.932 RESID 103 (K): HA 3.776 3.776 4.078 -0.302 RESID 103 (K): CA 57.444 57.444 58.809 -1.365 RESID 103 (K): CB 29.058 29.058 32.550 -3.492 RESID 103 (K): H 8.162 8.162 7.487 0.675 RESID 104 (R): N 119.658 119.658 117.031 2.627 RESID 104 (R): HA 3.938 3.938 4.241 -0.303 RESID 104 (R): CA 56.860 56.860 58.561 -1.701 RESID 104 (R): CB 26.574 26.574 29.886 -3.312 RESID 104 (R): H 8.124 8.124 7.707 0.417 RESID 105 (Q): N 118.041 118.041 120.069 -2.028 RESID 105 (Q): HA 4.119 4.119 4.250 -0.131 RESID 105 (Q): CA 56.087 56.087 58.079 -1.992 RESID 105 (Q): CB 25.114 25.114 28.732 -3.618 RESID 105 (Q): H 8.239 8.239 8.063 0.176 RESID 106 (M): N 120.652 120.652 116.582 4.070 RESID 106 (M): HA 3.874 3.874 4.142 -0.268 RESID 106 (M): CA 56.806 56.806 58.817 -2.011 RESID 106 (M): CB 29.684 29.684 31.971 -2.287 RESID 106 (M): H 8.018 8.018 7.729 0.289 RESID 107 (L): N 121.392 121.392 120.729 0.663 RESID 107 (L): HA 3.975 3.975 4.467 -0.492 RESID 107 (L): CA 55.240 55.240 57.347 -2.107 RESID 107 (L): CB 37.729 37.729 41.552 -3.823 RESID 107 (L): H 8.347 8.347 7.885 0.462 RESID 108 (T): N 118.592 118.592 115.765 2.827 RESID 108 (T): HA 4.001 4.001 3.995 0.006 RESID 108 (T): CA 63.629 63.629 66.882 -3.253 RESID 108 (T): CB 65.560 65.560 68.122 -2.562 RESID 108 (T): H 8.554 8.554 7.652 0.902 RESID 109 (A): N 123.471 123.471 122.624 0.847 RESID 109 (A): HA 4.248 4.248 4.474 -0.226 RESID 109 (A): CA 51.865 51.865 53.562 -1.697 RESID 109 (A): CB 15.003 15.003 18.614 -3.611 RESID 109 (A): H 7.931 7.931 7.426 0.505 RESID 110 (S): N 116.087 116.087 115.238 0.849 RESID 110 (S): HA 4.048 4.048 4.015 0.033 RESID 110 (S): CA 59.406 59.406 62.168 -2.762 RESID 110 (S): CB 59.468 59.468 63.082 -3.614 RESID 110 (S): H 8.362 8.362 7.508 0.854 RESID 111 (H): N 123.445 123.445 120.600 2.845 RESID 111 (H): HA 4.256 4.256 4.260 -0.004 RESID 111 (H): CA 57.122 57.122 59.342 -2.220 RESID 111 (H): CB 26.863 26.863 29.952 -3.089 RESID 111 (H): H 8.022 8.022 7.917 0.105 RESID 112 (T): N 115.601 115.601 115.147 0.454 RESID 112 (T): HA 3.674 3.674 3.902 -0.228 RESID 112 (T): CA 63.525 63.525 66.028 -2.503 RESID 112 (T): CB 66.081 66.081 68.005 -1.925 RESID 112 (T): H 8.185 8.185 7.534 0.651 RESID 113 (L): N 119.695 119.695 119.344 0.351 RESID 113 (L): HA 4.258 4.258 4.379 -0.121 RESID 113 (L): CA 55.454 55.454 57.169 -1.715 RESID 113 (L): CB 39.351 39.351 41.710 -2.359 RESID 113 (L): H 7.129 7.129 8.022 -0.893 RESID 114 (A): N 119.562 119.562 121.040 -1.478 RESID 114 (A): HA 3.835 3.835 4.250 -0.415 RESID 114 (A): CA 52.446 52.446 54.001 -1.555 RESID 114 (A): CB 15.110 15.110 19.465 -4.355 RESID 114 (A): H 7.474 7.474 7.660 -0.186 RESID 115 (V): N 120.076 120.076 118.176 1.900 RESID 115 (V): HA 3.420 3.420 3.555 -0.135 RESID 115 (V): CA 63.466 63.466 65.299 -1.833 RESID 115 (V): CB 28.592 28.592 30.975 -2.383 RESID 115 (V): H 8.088 8.088 8.286 -0.198 RESID 116 (D): N 120.644 120.644 119.165 1.479 RESID 116 (D): HA 4.535 4.535 4.513 0.022 RESID 116 (D): CA 54.112 54.112 56.788 -2.676 RESID 116 (D): CB 35.328 35.328 40.704 -5.376 RESID 116 (D): H 8.538 8.538 7.672 0.866 RESID 117 (A): N 124.024 124.024 121.540 2.484 RESID 117 (A): HA 3.957 3.957 4.122 -0.165 RESID 117 (A): CA 52.394 52.394 54.419 -2.025 RESID 117 (A): CB 15.116 15.116 18.445 -3.329 RESID 117 (A): H 8.441 8.441 7.600 0.841 RESID 118 (K): N 118.777 118.777 119.598 -0.821 RESID 118 (K): HA 3.932 3.932 4.137 -0.205 RESID 118 (K): CA 56.394 56.394 58.794 -2.400 RESID 118 (K): CB 28.451 28.451 32.435 -3.984 RESID 118 (K): H 7.633 7.633 7.596 0.037 RESID 119 (N): N 119.142 119.142 118.619 0.523 RESID 119 (N): HA 4.533 4.533 4.432 0.101 RESID 119 (N): CA 52.995 52.995 55.836 -2.841 RESID 119 (N): CB 34.084 34.084 38.068 -3.984 RESID 119 (N): H 8.224 8.224 7.762 0.462 RESID 120 (L): N 123.090 123.090 120.261 2.829 RESID 120 (L): HA 4.117 4.117 4.230 -0.113 RESID 120 (L): CA 55.325 55.325 57.013 -1.688 RESID 120 (L): CB 37.463 37.463 42.007 -4.544 RESID 120 (L): H 8.112 8.112 7.688 0.424 RESID 121 (L): N 120.452 120.452 120.285 0.167 RESID 121 (L): HA 3.835 3.835 3.964 -0.129 RESID 121 (L): CA 55.202 55.202 57.785 -2.583 RESID 121 (L): CB 38.602 38.602 41.488 -2.886 RESID 121 (L): H 7.838 7.838 7.405 0.433 RESID 122 (D): N 117.456 117.456 117.727 -0.271 RESID 122 (D): HA 4.371 4.371 4.440 -0.069 RESID 122 (D): CA 54.605 54.605 56.506 -1.901 RESID 122 (D): CB 37.188 37.188 40.693 -3.505 RESID 122 (D): H 8.255 8.255 7.701 0.554 RESID 123 (A): N 122.347 122.347 123.264 -0.917 RESID 123 (A): HA 4.172 4.172 4.137 0.035 RESID 123 (A): CA 52.081 52.081 54.991 -2.910 RESID 123 (A): CB 15.170 15.170 18.364 -3.194 RESID 123 (A): H 7.954 7.954 7.081 0.873 RESID 124 (V): N 121.576 121.576 117.874 3.702 RESID 124 (V): HA 3.512 3.512 3.622 -0.110 RESID 124 (V): CA 64.113 64.113 66.639 -2.526 RESID 124 (V): CB 28.266 28.266 31.912 -3.646 RESID 124 (V): H 8.626 8.626 7.841 0.785 RESID 125 (D): N 121.207 121.207 119.650 1.557 RESID 125 (D): HA 4.315 4.315 4.384 -0.069 RESID 125 (D): CA 54.782 54.782 56.685 -1.903 RESID 125 (D): CB 36.847 36.847 40.749 -3.902 RESID 125 (D): H 9.157 9.157 7.837 1.320 RESID 126 (Q): N 117.824 117.824 118.182 -0.358 RESID 126 (Q): HA 4.059 4.059 4.333 -0.274 RESID 126 (Q): CA 55.444 55.444 56.772 -1.328 RESID 126 (Q): CB 25.930 25.930 29.376 -3.446 RESID 126 (Q): H 8.124 8.124 7.572 0.552 RESID 127 (A): N 122.709 122.709 123.776 -1.067 RESID 127 (A): HA 4.160 4.160 4.154 0.006 RESID 127 (A): CA 52.033 52.033 54.526 -2.493 RESID 127 (A): CB 17.106 17.106 18.572 -1.466 RESID 127 (A): H 7.950 7.950 8.282 -0.332 RESID 128 (K): N 117.083 117.083 119.171 -2.088 RESID 128 (K): HA 3.823 3.823 4.007 -0.184 RESID 128 (K): CA 56.968 56.968 58.739 -1.771 RESID 128 (K): CB 29.792 29.792 32.297 -2.505 RESID 128 (K): H 8.412 8.412 8.058 0.354 RESID 129 (V): N 119.512 119.512 116.577 2.935 RESID 129 (V): HA 3.763 3.763 3.854 -0.091 RESID 129 (V): CA 63.073 63.073 65.246 -2.173 RESID 129 (V): CB 28.644 28.644 32.019 -3.375 RESID 129 (V): H 7.685 7.685 7.940 -0.255 RESID 130 (L): N 120.658 120.658 120.623 0.035 RESID 130 (L): HA 4.101 4.101 4.017 0.084 RESID 130 (L): CA 54.457 54.457 56.871 -2.414 RESID 130 (L): CB 38.802 38.802 41.435 -2.633 RESID 130 (L): H 7.795 7.795 7.669 0.126 RESID 131 (A): N 120.271 120.271 119.815 0.456 RESID 131 (A): HA 4.237 4.237 4.043 0.194 RESID 131 (A): CA 50.207 50.207 54.483 -4.276 RESID 131 (A): CB 16.125 16.125 18.644 -2.519 RESID 131 (A): H 8.018 8.018 7.655 0.363 RESID 132 (N): N 115.024 115.024 115.693 -0.669 RESID 132 (N): HA 4.612 4.612 4.661 -0.049 RESID 132 (N): CA 51.078 51.078 54.702 -3.624 RESID 132 (N): CB 35.462 35.462 39.393 -3.931 RESID 132 (N): H 7.831 7.831 7.787 0.044 RESID 133 (L): N 119.337 119.337 119.135 0.202 RESID 133 (L): HA 4.341 4.341 4.234 0.107 RESID 133 (L): CA 52.302 52.302 55.631 -3.329 RESID 133 (L): CB 39.555 39.555 42.012 -2.457 RESID 133 (L): H 7.927 7.927 7.414 0.513 RESID 134 (A): N 123.399 123.399 121.680 1.719 RESID 134 (A): HA 4.318 4.318 4.130 0.188 RESID 134 (A): CA 49.341 49.341 53.245 -3.904 RESID 134 (A): CB 16.455 16.455 19.412 -2.957 RESID 134 (A): H 7.798 7.798 7.657 0.141 N HA C CA CB H RESID 3 (L): -1.130 -0.488 ----- -1.507 -1.820 -0.153 RESID 4 (D): -1.208 -0.237 ----- -3.259 -3.751 0.466 RESID 5 (R): 1.421 -0.390 ----- -3.977 -4.786 -0.035 RESID 6 (T): 2.606 -0.850 ----- 2.047 -6.046 0.320 RESID 7 (D): -0.658 0.126 ----- -4.997 -3.511 -0.094 RESID 8 (D): -1.266 -0.025 ----- -4.251 -0.468 -1.219 RESID 9 (L): 0.417 -0.052 ----- -3.181 -3.417 0.244 RESID 10 (V): 6.080 -0.220 ----- -0.524 -2.597 -0.219 RESID 11 (Y): 0.706 -0.728 ----- -0.451 -3.857 0.024 RESID 12 (L): -0.634 0.061 ----- -1.365 -2.803 0.908 RESID 13 (N): 1.755 -0.178 ----- -2.189 -3.906 0.671 RESID 14 (V): 2.065 -0.405 ----- 0.589 -3.628 1.488 RESID 15 (M): -2.289 0.035 ----- -4.653 -3.198 0.974 RESID 16 (E): 2.833 0.055 ----- -2.857 -2.661 -0.141 RESID 17 (L): 1.705 -0.061 ----- -2.299 -3.607 0.386 RESID 18 (V): 3.348 -0.402 ----- -0.666 -2.559 1.198 RESID 19 (R): 1.216 -0.362 ----- -0.481 -3.697 0.979 RESID 20 (A): 0.705 0.037 ----- -2.557 -3.264 0.490 RESID 21 (V): 1.416 -0.308 ----- -0.506 -3.693 0.662 RESID 22 (L): 3.402 -0.239 ----- -1.531 -4.294 0.623 RESID 23 (E): 0.986 0.060 ----- -3.266 -3.430 0.123 RESID 24 (L): 6.144 -0.495 ----- -0.622 -2.688 -0.025 RESID 25 (K): -4.509 -0.340 ----- -3.127 -3.320 0.039 RESID 26 (N): -1.525 -0.091 ----- -3.288 -3.087 0.047 RESID 27 (E): -1.651 0.076 ----- -2.418 -2.577 0.427 RESID 28 (L): -1.168 -0.079 ----- -2.454 -3.137 0.708 RESID 29 (S): -0.933 -0.298 ----- -0.345 -3.351 0.111 RESID 30 (Q): -2.375 0.067 ----- -4.389 -4.284 -0.189 RESID 31 (L): 0.790 -0.207 ----- -2.135 -4.640 0.037 RESID 32 (P): ----- 0.179 ----- -3.047 -3.595 ----- RESID 33 (P): ----- 0.236 ----- -5.446 -3.212 ----- RESID 34 (E): -1.355 -0.086 ----- -3.482 -3.151 0.279 RESID 35 (G): 1.135 ----- ----- -2.548 ----- 0.512 RESID 36 (Y): -1.921 -0.204 ----- -3.664 -4.880 -0.015 RESID 37 (V): -3.186 0.019 ----- -3.408 -3.038 -0.551 RESID 38 (V): 5.716 -0.356 ----- -0.605 -1.839 -0.521 RESID 39 (V): -3.117 0.134 ----- -3.109 -3.477 -0.142 RESID 40 (V): -0.824 -0.006 ----- -2.662 -2.399 -0.632 RESID 41 (K): 3.083 0.011 ----- -2.723 -3.008 0.163 RESID 42 (N): 0.689 0.068 ----- -2.295 -3.899 0.198 RESID 43 (V): 4.682 -0.454 ----- -0.847 -3.637 0.431 RESID 44 (G): 0.011 ----- ----- -0.789 ----- 0.791 RESID 45 (L): 2.085 -0.177 ----- -1.442 -3.589 0.367 RESID 46 (T): 1.442 -0.048 ----- -3.070 -3.479 0.398 RESID 47 (L): 5.264 0.005 ----- -3.174 -2.895 0.804 RESID 48 (R): 3.863 -0.144 ----- -1.540 -3.107 0.284 RESID 49 (K): 1.951 -0.233 ----- -1.122 -3.991 0.342 RESID 50 (L): 4.950 -0.514 ----- -1.230 -4.033 0.374 RESID 51 (I): -1.477 -0.484 ----- -3.322 -4.332 0.379 RESID 52 (G): 0.939 ----- ----- -2.004 ----- -0.550 RESID 53 (S): -0.338 -0.014 ----- -2.838 -3.470 -0.039 RESID 54 (V): 5.216 -0.498 ----- -0.962 -3.957 0.628 RESID 55 (D): 1.137 0.123 ----- -2.701 -4.015 0.151 RESID 56 (D): -2.483 -0.096 ----- -2.548 -3.348 -0.110 RESID 57 (L): 1.025 -0.199 ----- -0.977 -1.492 -0.331 RESID 58 (L): -2.995 -0.292 ----- -3.407 -2.656 0.376 RESID 59 (P): ----- -0.017 ----- -2.026 -2.809 ----- RESID 60 (S): -3.590 0.066 ----- -1.914 -1.982 -0.093 RESID 61 (L): 0.438 -0.014 ----- -1.960 -2.730 0.588 RESID 62 (P): ----- -0.535 ----- -1.019 -4.123 ----- RESID 63 (S): ----- -0.014 ----- -3.060 -2.135 -0.548 RESID 64 (S): -2.267 -0.283 ----- -1.560 -3.864 0.202 RESID 65 (S): -0.473 -0.076 ----- -2.503 -3.202 -0.460 RESID 66 (R): -3.182 -0.330 ----- -2.189 -3.201 0.183 RESID 67 (T): 0.017 -0.108 ----- -2.508 -2.814 -0.191 RESID 68 (E): 0.491 0.033 ----- -2.933 -2.570 0.208 RESID 69 (I): 0.735 -0.318 ----- -2.712 -3.329 0.548 RESID 70 (E): 1.311 0.410 ----- -2.651 -2.967 0.923 RESID 71 (G): 0.821 ----- ----- -1.346 ----- 0.315 RESID 72 (T): 3.948 -0.246 ----- -0.747 -4.660 0.539 RESID 73 (Q): 1.316 -0.373 ----- -0.499 -1.329 -0.164 RESID 74 (K): 0.891 -0.336 ----- -0.887 -3.392 -0.310 RESID 75 (L): 2.260 -0.324 ----- -2.051 -3.069 0.231 RESID 76 (L): -2.195 0.063 ----- -2.456 -3.258 -0.034 RESID 77 (N): 1.630 -0.231 ----- -0.813 -3.426 -0.185 RESID 78 (K): 5.159 -0.400 ----- -0.020 -4.394 0.058 RESID 79 (D): 0.697 -0.117 ----- -4.208 -5.157 1.152 RESID 80 (L): 9.266 -0.554 ----- -0.544 -2.747 0.814 RESID 81 (A): -2.000 0.044 ----- -2.845 -3.792 -0.578 RESID 82 (E): 1.295 0.113 ----- -2.602 -3.162 0.242 RESID 83 (L): -0.791 -0.191 ----- -1.978 -3.295 0.238 RESID 84 (I): 1.280 0.084 ----- -3.152 -2.766 -0.083 RESID 85 (N): 0.795 0.035 ----- -2.224 -2.900 0.353 RESID 86 (K): -2.217 -0.068 ----- -3.408 -4.041 0.796 RESID 87 (M): 4.090 0.150 ----- -1.990 -2.496 1.317 RESID 88 (R): 2.717 -0.032 ----- -2.365 -3.010 0.536 RESID 89 (L): 1.670 -0.365 ----- -1.378 -3.636 0.358 RESID 90 (A): -0.625 -0.125 ----- -2.549 -4.209 0.433 RESID 91 (Q): 1.858 -0.357 ----- -0.241 -1.920 0.190 RESID 92 (Q): -2.449 -0.243 ----- -0.776 -2.975 0.430 RESID 93 (N): -0.658 0.428 ----- -2.875 -1.706 -0.725 RESID 94 (A): 1.726 0.095 ----- -1.291 -3.579 -0.387 RESID 95 (V): -10.064 0.333 ----- -4.761 -2.201 -0.467 RESID 96 (T): -4.170 0.134 ----- -2.875 -1.111 -0.469 RESID 98 (L): 1.377 -0.032 ----- -3.335 -3.258 0.485 RESID 99 (S): 3.356 -0.140 ----- -1.821 -2.372 -0.353 RESID 100 (E): 1.492 -0.261 ----- -1.317 -4.160 0.248 RESID 101 (E): 0.255 0.002 ----- -3.368 -3.349 -0.257 RESID 102 (A): 0.963 -0.078 ----- -2.444 -2.850 -0.062 RESID 103 (K): 0.932 -0.302 ----- -1.365 -3.492 0.675 RESID 104 (R): 2.627 -0.303 ----- -1.701 -3.312 0.417 RESID 105 (Q): -2.028 -0.131 ----- -1.992 -3.618 0.176 RESID 106 (M): 4.070 -0.268 ----- -2.011 -2.287 0.289 RESID 107 (L): 0.663 -0.492 ----- -2.107 -3.823 0.462 RESID 108 (T): 2.827 0.006 ----- -3.253 -2.562 0.902 RESID 109 (A): 0.847 -0.226 ----- -1.697 -3.611 0.505 RESID 110 (S): 0.849 0.033 ----- -2.762 -3.614 0.854 RESID 111 (H): 2.845 -0.004 ----- -2.220 -3.089 0.105 RESID 112 (T): 0.454 -0.228 ----- -2.503 -1.925 0.651 RESID 113 (L): 0.351 -0.121 ----- -1.715 -2.359 -0.893 RESID 114 (A): -1.478 -0.415 ----- -1.555 -4.355 -0.186 RESID 115 (V): 1.900 -0.135 ----- -1.833 -2.383 -0.198 RESID 116 (D): 1.479 0.022 ----- -2.676 -5.376 0.866 RESID 117 (A): 2.484 -0.165 ----- -2.025 -3.329 0.841 RESID 118 (K): -0.821 -0.205 ----- -2.400 -3.984 0.037 RESID 119 (N): 0.523 0.101 ----- -2.841 -3.984 0.462 RESID 120 (L): 2.829 -0.113 ----- -1.688 -4.544 0.424 RESID 121 (L): 0.167 -0.129 ----- -2.583 -2.886 0.433 RESID 122 (D): -0.271 -0.069 ----- -1.901 -3.505 0.554 RESID 123 (A): -0.917 0.035 ----- -2.910 -3.194 0.873 RESID 124 (V): 3.702 -0.110 ----- -2.526 -3.646 0.785 RESID 125 (D): 1.557 -0.069 ----- -1.903 -3.902 1.320 RESID 126 (Q): -0.358 -0.274 ----- -1.328 -3.446 0.552 RESID 127 (A): -1.067 0.006 ----- -2.493 -1.466 -0.332 RESID 128 (K): -2.088 -0.184 ----- -1.771 -2.505 0.354 RESID 129 (V): 2.935 -0.091 ----- -2.173 -3.375 -0.255 RESID 130 (L): 0.035 0.084 ----- -2.414 -2.633 0.126 RESID 131 (A): 0.456 0.194 ----- -4.276 -2.519 0.363 RESID 132 (N): -0.669 -0.049 ----- -3.624 -3.931 0.044 RESID 133 (L): 0.202 0.107 ----- -3.329 -2.457 0.513 RESID 134 (A): 1.719 0.188 ----- -3.904 -2.957 0.141 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 127 Average Difference: -0.668 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 136 Average Difference: 0.125 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.517 ppm Count: 132 Average Difference: 2.230 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 3.358 ppm Count: 128 Average Difference: 3.248 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 128 Average Difference: -0.236 +/- 0.477 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 120.109 -2.478 RESID 2 (N): HA 4.616 4.616 4.905 -0.289 RESID 2 (N): CA 50.034 50.034 53.496 -3.462 RESID 2 (N): CB 35.343 35.343 40.185 -4.842 RESID 2 (N): H 8.308 8.308 8.396 -0.088 RESID 3 (L): N 122.294 122.294 122.644 -0.350 RESID 3 (L): HA 4.243 4.243 4.502 -0.259 RESID 3 (L): CA 51.936 51.936 55.034 -3.098 RESID 3 (L): CB 39.287 39.287 42.099 -2.812 RESID 3 (L): H 7.915 7.915 8.387 -0.472 RESID 4 (D): N 121.420 121.420 122.497 -1.077 RESID 4 (D): HA 4.475 4.475 4.650 -0.175 RESID 4 (D): CA 51.150 51.150 53.891 -2.741 RESID 4 (D): CB 37.933 37.933 41.396 -3.463 RESID 4 (D): H 8.397 8.397 8.699 -0.302 RESID 5 (R): N 122.334 122.334 120.843 1.491 RESID 5 (R): HA 4.228 4.228 4.220 0.008 RESID 5 (R): CA 51.530 51.530 56.636 -5.106 RESID 5 (R): CB 27.182 27.182 28.533 -1.351 RESID 5 (R): H 8.471 8.471 8.159 0.312 RESID 6 (T): N 116.759 116.759 113.061 3.698 RESID 6 (T): HA 3.835 3.835 4.482 -0.647 RESID 6 (T): CA 62.418 62.418 60.666 1.752 RESID 6 (T): CB 65.684 65.684 70.168 -4.484 RESID 6 (T): H 8.228 8.228 7.923 0.305 RESID 7 (D): N 120.457 120.457 120.910 -0.453 RESID 7 (D): HA 4.553 4.553 4.803 -0.250 RESID 7 (D): CA 51.185 51.185 53.248 -2.063 RESID 7 (D): CB 37.478 37.478 40.903 -3.425 RESID 7 (D): H 8.555 8.555 8.408 0.147 RESID 8 (D): N 118.958 118.958 118.975 -0.017 RESID 8 (D): HA 4.628 4.628 4.478 0.150 RESID 8 (D): CA 49.884 49.884 54.576 -4.692 RESID 8 (D): CB 38.699 38.699 41.379 -2.680 RESID 8 (D): H 7.392 7.392 7.761 -0.369 RESID 9 (L): N 125.523 125.523 121.313 4.210 RESID 9 (L): HA 4.092 4.092 4.632 -0.540 RESID 9 (L): CA 54.660 54.660 56.126 -1.466 RESID 9 (L): CB 38.837 38.837 42.894 -4.057 RESID 9 (L): H 8.281 8.281 8.147 0.134 RESID 10 (V): N 119.407 119.407 117.606 1.801 RESID 10 (V): HA 3.628 3.628 3.988 -0.360 RESID 10 (V): CA 63.749 63.749 64.256 -0.507 RESID 10 (V): CB 27.961 27.961 31.600 -3.639 RESID 10 (V): H 7.782 7.782 7.909 -0.127 RESID 11 (Y): N 119.726 119.726 119.865 -0.139 RESID 11 (Y): HA 3.833 3.833 4.451 -0.618 RESID 11 (Y): CA 58.909 58.909 60.339 -1.430 RESID 11 (Y): CB 35.533 35.533 38.017 -2.484 RESID 11 (Y): H 7.886 7.886 8.194 -0.308 RESID 12 (L): N 118.175 118.175 118.504 -0.329 RESID 12 (L): HA 3.760 3.760 3.625 0.135 RESID 12 (L): CA 55.180 55.180 57.014 -1.834 RESID 12 (L): CB 38.927 38.927 41.419 -2.492 RESID 12 (L): H 8.324 8.324 8.062 0.262 RESID 13 (N): N 117.097 117.097 115.847 1.250 RESID 13 (N): HA 4.527 4.527 4.670 -0.143 RESID 13 (N): CA 52.950 52.950 54.701 -1.751 RESID 13 (N): CB 35.906 35.906 38.937 -3.031 RESID 13 (N): H 8.193 8.193 7.802 0.391 RESID 14 (V): N 123.078 123.078 121.767 1.311 RESID 14 (V): HA 3.480 3.480 3.665 -0.185 RESID 14 (V): CA 65.015 65.015 65.759 -0.744 RESID 14 (V): CB 28.303 28.303 32.091 -3.788 RESID 14 (V): H 8.757 8.757 7.473 1.284 RESID 15 (M): N 116.703 116.703 118.835 -2.132 RESID 15 (M): HA 4.231 4.231 4.035 0.196 RESID 15 (M): CA 53.872 53.872 59.291 -5.419 RESID 15 (M): CB 29.138 29.138 32.081 -2.943 RESID 15 (M): H 8.269 8.269 7.509 0.760 RESID 16 (E): N 120.646 120.646 119.704 0.942 RESID 16 (E): HA 4.117 4.117 3.895 0.222 RESID 16 (E): CA 56.211 56.211 59.240 -3.029 RESID 16 (E): CB 26.381 26.381 29.230 -2.849 RESID 16 (E): H 8.063 8.063 7.706 0.357 RESID 17 (L): N 122.872 122.872 120.841 2.031 RESID 17 (L): HA 4.120 4.120 4.154 -0.034 RESID 17 (L): CA 55.203 55.203 57.717 -2.514 RESID 17 (L): CB 38.680 38.680 42.552 -3.872 RESID 17 (L): H 7.907 7.907 7.276 0.631 RESID 18 (V): N 119.138 119.138 116.977 2.161 RESID 18 (V): HA 3.346 3.346 3.707 -0.361 RESID 18 (V): CA 64.344 64.344 65.836 -1.492 RESID 18 (V): CB 28.696 28.696 31.192 -2.496 RESID 18 (V): H 8.691 8.691 7.848 0.843 RESID 19 (R): N 119.083 119.083 119.397 -0.314 RESID 19 (R): HA 3.946 3.946 4.286 -0.340 RESID 19 (R): CA 56.997 56.997 58.565 -1.568 RESID 19 (R): CB 26.827 26.827 30.856 -4.029 RESID 19 (R): H 8.109 8.109 8.121 -0.012 RESID 20 (A): N 121.844 121.844 120.839 1.005 RESID 20 (A): HA 4.161 4.161 4.334 -0.173 RESID 20 (A): CA 52.099 52.099 54.377 -2.278 RESID 20 (A): CB 15.068 15.068 18.705 -3.637 RESID 20 (A): H 8.101 8.101 7.757 0.344 RESID 21 (V): N 117.623 117.623 117.126 0.497 RESID 21 (V): HA 3.632 3.632 4.022 -0.390 RESID 21 (V): CA 63.618 63.618 63.779 -0.161 RESID 21 (V): CB 28.548 28.548 32.285 -3.737 RESID 21 (V): H 8.313 8.313 7.855 0.458 RESID 22 (L): N 122.709 122.709 118.067 4.642 RESID 22 (L): HA 4.074 4.074 4.199 -0.125 RESID 22 (L): CA 55.019 55.019 56.080 -1.061 RESID 22 (L): CB 38.302 38.302 42.881 -4.579 RESID 22 (L): H 8.346 8.346 7.174 1.172 RESID 23 (E): N 119.283 119.283 119.317 -0.034 RESID 23 (E): HA 4.124 4.124 4.075 0.049 RESID 23 (E): CA 55.981 55.981 58.953 -2.972 RESID 23 (E): CB 26.182 26.182 29.256 -3.075 RESID 23 (E): H 8.069 8.069 7.913 0.156 RESID 24 (L): N 120.064 120.064 113.280 6.784 RESID 24 (L): HA 3.980 3.980 4.473 -0.493 RESID 24 (L): CA 55.463 55.463 55.557 -0.094 RESID 24 (L): CB 38.323 38.323 41.447 -3.124 RESID 24 (L): H 7.609 7.609 7.681 -0.072 RESID 25 (K): N 116.908 116.908 119.794 -2.886 RESID 25 (K): HA 3.818 3.818 4.042 -0.224 RESID 25 (K): CA 56.786 56.786 59.339 -2.553 RESID 25 (K): CB 28.943 28.943 32.924 -3.981 RESID 25 (K): H 7.857 7.857 7.538 0.319 RESID 26 (N): N 116.447 116.447 118.227 -1.780 RESID 26 (N): HA 4.536 4.536 4.552 -0.016 RESID 26 (N): CA 52.176 52.176 55.520 -3.344 RESID 26 (N): CB 35.530 35.530 38.543 -3.013 RESID 26 (N): H 7.961 7.961 7.915 0.046 RESID 27 (E): N 118.235 118.235 118.752 -0.517 RESID 27 (E): HA 4.380 4.380 4.340 0.040 RESID 27 (E): CA 54.473 54.473 56.371 -1.898 RESID 27 (E): CB 26.635 26.635 29.715 -3.080 RESID 27 (E): H 8.197 8.197 7.711 0.486 RESID 28 (L): N 119.309 119.309 121.261 -1.952 RESID 28 (L): HA 3.983 3.983 3.918 0.065 RESID 28 (L): CA 55.210 55.210 57.935 -2.725 RESID 28 (L): CB 38.680 38.680 41.862 -3.182 RESID 28 (L): H 8.056 8.056 7.356 0.700 RESID 29 (S): N 111.270 111.270 112.678 -1.408 RESID 29 (S): HA 4.258 4.258 4.500 -0.242 RESID 29 (S): CA 57.830 57.830 59.284 -1.454 RESID 29 (S): CB 60.019 60.019 62.619 -2.600 RESID 29 (S): H 8.075 8.075 8.339 -0.264 RESID 30 (Q): N 117.929 117.929 119.915 -1.986 RESID 30 (Q): HA 4.539 4.539 4.503 0.036 RESID 30 (Q): CA 52.480 52.480 56.727 -4.247 RESID 30 (Q): CB 27.102 27.102 31.068 -3.966 RESID 30 (Q): H 7.795 7.795 8.012 -0.217 RESID 31 (L): N 122.454 122.454 120.150 2.304 RESID 31 (L): HA 4.664 4.664 4.946 -0.282 RESID 31 (L): CA 50.165 50.165 51.784 -1.619 RESID 31 (L): CB 38.701 38.701 42.724 -4.023 RESID 31 (L): H 7.644 7.644 7.783 -0.139 RESID 32 (P): HA 4.862 4.862 4.705 0.157 RESID 32 (P): CA 58.335 58.335 61.586 -3.251 RESID 32 (P): CB 27.508 27.508 31.099 -3.591 RESID 33 (P): HA 4.500 4.500 4.479 0.021 RESID 33 (P): CA 59.699 59.699 64.953 -5.253 RESID 33 (P): CB 28.911 28.911 32.114 -3.203 RESID 34 (E): N 116.183 116.183 118.188 -2.005 RESID 34 (E): HA 4.029 4.029 4.436 -0.407 RESID 34 (E): CA 55.817 55.817 58.027 -2.210 RESID 34 (E): CB 25.254 25.254 28.915 -3.661 RESID 34 (E): H 9.120 9.120 8.440 0.680 RESID 35 (G): N 107.066 107.066 106.210 0.856 RESID 35 (G): CA 42.921 42.921 45.807 -2.886 RESID 35 (G): H 8.314 8.314 7.302 1.012 RESID 36 (Y): N 119.346 119.346 121.300 -1.954 RESID 36 (Y): HA 4.303 4.303 4.426 -0.123 RESID 36 (Y): CA 55.672 55.672 58.439 -2.767 RESID 36 (Y): CB 34.367 34.367 37.753 -3.386 RESID 36 (Y): H 7.781 7.781 7.065 0.716 RESID 37 (V): N 116.348 116.348 119.324 -2.976 RESID 37 (V): HA 3.827 3.827 3.749 0.078 RESID 37 (V): CA 62.520 62.520 65.768 -3.248 RESID 37 (V): CB 28.643 28.643 31.279 -2.636 RESID 37 (V): H 7.378 7.378 7.571 -0.193 RESID 38 (V): N 119.494 119.494 116.811 2.683 RESID 38 (V): HA 3.666 3.666 3.921 -0.255 RESID 38 (V): CA 62.989 62.989 65.801 -2.812 RESID 38 (V): CB 28.817 28.817 31.943 -3.126 RESID 38 (V): H 7.200 7.200 7.264 -0.064 RESID 39 (V): N 117.094 117.094 119.796 -2.702 RESID 39 (V): HA 3.965 3.965 3.770 0.195 RESID 39 (V): CA 62.333 62.333 64.703 -2.370 RESID 39 (V): CB 28.518 28.518 30.944 -2.426 RESID 39 (V): H 7.163 7.163 7.249 -0.086 RESID 40 (V): N 119.702 119.702 119.502 0.200 RESID 40 (V): HA 3.534 3.534 3.558 -0.024 RESID 40 (V): CA 63.920 63.920 66.641 -2.720 RESID 40 (V): CB 28.382 28.382 31.117 -2.735 RESID 40 (V): H 7.949 7.949 8.603 -0.654 RESID 41 (K): N 122.322 122.322 119.972 2.350 RESID 41 (K): HA 4.047 4.047 4.016 0.031 RESID 41 (K): CA 56.827 56.827 60.097 -3.270 RESID 41 (K): CB 29.100 29.100 32.095 -2.995 RESID 41 (K): H 8.244 8.244 7.615 0.629 RESID 42 (N): N 118.585 118.585 116.279 2.306 RESID 42 (N): HA 4.574 4.574 4.534 0.040 RESID 42 (N): CA 53.248 53.248 55.556 -2.308 RESID 42 (N): CB 34.435 34.435 37.704 -3.269 RESID 42 (N): H 7.982 7.982 7.759 0.223 RESID 43 (V): N 122.328 122.328 116.463 5.865 RESID 43 (V): HA 3.524 3.524 4.025 -0.501 RESID 43 (V): CA 64.049 64.049 64.331 -0.281 RESID 43 (V): CB 28.236 28.236 31.849 -3.613 RESID 43 (V): H 8.213 8.213 7.734 0.479 RESID 44 (G): N 106.414 106.414 106.343 0.071 RESID 44 (G): CA 44.807 44.807 45.630 -0.823 RESID 44 (G): H 8.349 8.349 7.684 0.665 RESID 45 (L): N 123.430 123.430 120.612 2.818 RESID 45 (L): HA 4.131 4.131 4.234 -0.103 RESID 45 (L): CA 54.728 54.728 56.461 -1.733 RESID 45 (L): CB 38.718 38.718 41.816 -3.098 RESID 45 (L): H 8.203 8.203 8.101 0.102 RESID 46 (T): N 117.096 117.096 114.530 2.566 RESID 46 (T): HA 3.862 3.862 4.139 -0.277 RESID 46 (T): CA 63.646 63.646 66.498 -2.852 RESID 46 (T): CB 65.380 65.380 68.984 -3.604 RESID 46 (T): H 8.098 8.098 7.807 0.291 RESID 47 (L): N 123.627 123.627 119.130 4.497 RESID 47 (L): HA 4.059 4.059 4.070 -0.011 RESID 47 (L): CA 55.041 55.041 58.330 -3.289 RESID 47 (L): CB 38.072 38.072 40.545 -2.473 RESID 47 (L): H 8.665 8.665 8.025 0.640 RESID 48 (R): N 119.322 119.322 114.745 4.577 RESID 48 (R): HA 3.937 3.937 4.101 -0.164 RESID 48 (R): CA 56.798 56.798 58.368 -1.570 RESID 48 (R): CB 26.781 26.781 29.801 -3.020 RESID 48 (R): H 8.123 8.123 7.670 0.453 RESID 49 (K): N 120.295 120.295 118.946 1.349 RESID 49 (K): HA 4.049 4.049 4.307 -0.258 RESID 49 (K): CA 56.712 56.712 58.001 -1.289 RESID 49 (K): CB 29.249 29.249 33.518 -4.269 RESID 49 (K): H 7.685 7.685 7.422 0.263 RESID 50 (L): N 121.345 121.345 117.534 3.811 RESID 50 (L): HA 4.074 4.074 4.576 -0.502 RESID 50 (L): CA 55.024 55.024 56.502 -1.478 RESID 50 (L): CB 38.309 38.309 42.189 -3.880 RESID 50 (L): H 8.157 8.157 7.827 0.330 RESID 51 (I): N 120.276 120.276 121.903 -1.627 RESID 51 (I): HA 3.418 3.418 3.659 -0.241 RESID 51 (I): CA 61.865 61.865 65.778 -3.913 RESID 51 (I): CB 33.184 33.184 37.290 -4.106 RESID 51 (I): H 8.981 8.981 8.678 0.303 RESID 52 (G): N 106.021 106.021 104.857 1.164 RESID 52 (G): CA 44.625 44.625 46.479 -1.854 RESID 52 (G): H 8.136 8.136 8.681 -0.545 RESID 53 (S): N 116.896 116.896 115.642 1.254 RESID 53 (S): HA 4.348 4.348 4.506 -0.158 RESID 53 (S): CA 58.386 58.386 60.571 -2.185 RESID 53 (S): CB 59.840 59.840 64.076 -4.237 RESID 53 (S): H 8.113 8.113 8.042 0.071 RESID 54 (V): N 123.810 123.810 119.265 4.545 RESID 54 (V): HA 3.622 3.622 4.156 -0.534 RESID 54 (V): CA 63.551 63.551 64.551 -1.000 RESID 54 (V): CB 28.573 28.573 32.476 -3.903 RESID 54 (V): H 7.789 7.789 7.254 0.535 RESID 55 (D): N 122.514 122.514 120.625 1.889 RESID 55 (D): HA 4.433 4.433 4.469 -0.036 RESID 55 (D): CA 55.059 55.059 56.650 -1.591 RESID 55 (D): CB 36.787 36.787 40.876 -4.089 RESID 55 (D): H 8.626 8.626 8.545 0.081 RESID 56 (D): N 116.790 116.790 119.109 -2.319 RESID 56 (D): HA 4.374 4.374 4.562 -0.188 RESID 56 (D): CA 53.527 53.527 55.913 -2.386 RESID 56 (D): CB 37.783 37.783 41.079 -3.296 RESID 56 (D): H 7.736 7.736 8.104 -0.368 RESID 57 (L): N 118.956 118.956 120.216 -1.260 RESID 57 (L): HA 4.363 4.363 4.447 -0.084 RESID 57 (L): CA 52.545 52.545 54.694 -2.149 RESID 57 (L): CB 40.602 40.602 41.798 -1.196 RESID 57 (L): H 7.358 7.358 7.358 0.000 RESID 58 (L): N 119.411 119.411 121.891 -2.480 RESID 58 (L): HA 3.890 3.890 4.149 -0.259 RESID 58 (L): CA 57.257 57.257 60.645 -3.388 RESID 58 (L): CB 37.501 37.501 39.061 -1.560 RESID 58 (L): H 7.842 7.842 7.103 0.739 RESID 59 (P): HA 4.330 4.330 4.361 -0.031 RESID 59 (P): CA 62.566 62.566 64.062 -1.496 RESID 59 (P): CB 28.343 28.343 31.153 -2.810 RESID 60 (S): N 110.513 110.513 113.364 -2.851 RESID 60 (S): HA 4.350 4.350 4.503 -0.153 RESID 60 (S): CA 58.446 58.446 57.663 0.783 RESID 60 (S): CB 61.153 61.153 63.777 -2.624 RESID 60 (S): H 8.117 8.117 7.726 0.391 RESID 61 (L): N 122.023 122.023 122.143 -0.120 RESID 61 (L): HA 4.683 4.683 4.583 0.100 RESID 61 (L): CA 49.389 49.389 52.778 -3.389 RESID 61 (L): CB 37.633 37.633 42.548 -4.915 RESID 61 (L): H 7.802 7.802 7.264 0.538 RESID 62 (P): HA 4.008 4.008 4.583 -0.575 RESID 62 (P): CA 61.194 61.194 62.289 -1.095 RESID 62 (P): CB 28.385 28.385 32.718 -4.333 RESID 63 (S): HA 4.416 4.416 4.551 -0.135 RESID 63 (S): CA 56.891 56.891 58.696 -1.805 RESID 63 (S): CB 59.896 59.896 62.211 -2.315 RESID 63 (S): H 7.985 7.985 8.391 -0.406 RESID 64 (S): N 115.279 115.279 116.639 -1.360 RESID 64 (S): HA 4.255 4.255 4.640 -0.385 RESID 64 (S): CA 57.906 57.906 58.365 -0.459 RESID 64 (S): CB 59.627 59.627 63.702 -4.075 RESID 64 (S): H 8.550 8.550 7.956 0.594 RESID 65 (S): N 117.829 117.829 118.580 -0.751 RESID 65 (S): HA 4.541 4.541 4.605 -0.064 RESID 65 (S): CA 57.789 57.789 59.472 -1.683 RESID 65 (S): CB 61.171 61.171 63.831 -2.660 RESID 65 (S): H 7.510 7.510 8.081 -0.571 RESID 66 (R): N 120.276 120.276 123.050 -2.774 RESID 66 (R): HA 3.742 3.742 3.970 -0.228 RESID 66 (R): CA 57.510 57.510 60.503 -2.993 RESID 66 (R): CB 26.890 26.890 30.178 -3.288 RESID 66 (R): H 7.804 7.804 7.447 0.356 RESID 67 (T): N 113.506 113.506 111.651 1.855 RESID 67 (T): HA 3.974 3.974 4.138 -0.164 RESID 67 (T): CA 63.482 63.482 65.689 -2.207 RESID 67 (T): CB 65.385 65.385 67.728 -2.343 RESID 67 (T): H 7.995 7.995 8.318 -0.323 RESID 68 (E): N 122.251 122.251 122.182 0.069 RESID 68 (E): HA 4.121 4.121 4.227 -0.106 RESID 68 (E): CA 56.197 56.197 58.480 -2.283 RESID 68 (E): CB 26.520 26.520 29.733 -3.213 RESID 68 (E): H 7.907 7.907 7.816 0.091 RESID 69 (I): N 121.022 121.022 117.689 3.333 RESID 69 (I): HA 3.493 3.493 3.834 -0.341 RESID 69 (I): CA 62.668 62.668 65.183 -2.515 RESID 69 (I): CB 34.837 34.837 38.668 -3.831 RESID 69 (I): H 7.907 7.907 7.809 0.098 RESID 70 (E): N 120.946 120.946 120.896 0.050 RESID 70 (E): HA 4.498 4.498 4.060 0.438 RESID 70 (E): CA 56.082 56.082 58.996 -2.914 RESID 70 (E): CB 26.601 26.601 28.724 -2.123 RESID 70 (E): H 8.932 8.932 7.981 0.951 RESID 71 (G): N 106.288 106.288 104.306 1.982 RESID 71 (G): CA 44.197 44.197 45.199 -1.002 RESID 71 (G): H 8.049 8.049 7.895 0.154 RESID 72 (T): N 119.521 119.521 118.611 0.910 RESID 72 (T): HA 4.106 4.106 4.368 -0.262 RESID 72 (T): CA 63.268 63.268 65.738 -2.470 RESID 72 (T): CB 65.029 65.029 69.339 -4.310 RESID 72 (T): H 7.943 7.943 7.901 0.042 RESID 73 (Q): N 122.305 122.305 119.294 3.011 RESID 73 (Q): HA 3.773 3.773 4.083 -0.310 RESID 73 (Q): CA 57.686 57.686 57.438 0.248 RESID 73 (Q): CB 27.041 27.041 28.101 -1.060 RESID 73 (Q): H 8.472 8.472 8.443 0.029 RESID 74 (K): N 117.470 117.470 115.207 2.263 RESID 74 (K): HA 4.045 4.045 4.468 -0.423 RESID 74 (K): CA 56.876 56.876 57.480 -0.604 RESID 74 (K): CB 28.951 28.951 32.415 -3.464 RESID 74 (K): H 7.769 7.769 8.036 -0.267 RESID 75 (L): N 121.770 121.770 120.291 1.479 RESID 75 (L): HA 4.066 4.066 4.322 -0.256 RESID 75 (L): CA 54.945 54.945 57.298 -2.353 RESID 75 (L): CB 38.549 38.549 41.597 -3.048 RESID 75 (L): H 7.670 7.670 7.346 0.324 RESID 76 (L): N 118.590 118.590 119.402 -0.812 RESID 76 (L): HA 4.111 4.111 4.314 -0.203 RESID 76 (L): CA 55.200 55.200 57.101 -1.901 RESID 76 (L): CB 38.446 38.446 41.757 -3.311 RESID 76 (L): H 7.985 7.985 8.377 -0.392 RESID 77 (N): N 116.292 116.292 113.396 2.896 RESID 77 (N): HA 4.448 4.448 4.695 -0.247 RESID 77 (N): CA 53.609 53.609 53.937 -0.328 RESID 77 (N): CB 35.496 35.496 38.755 -3.259 RESID 77 (N): H 7.620 7.620 7.483 0.137 RESID 78 (K): N 124.328 124.328 118.781 5.547 RESID 78 (K): HA 4.092 4.092 4.451 -0.359 RESID 78 (K): CA 56.706 56.706 57.056 -0.350 RESID 78 (K): CB 28.745 28.745 33.104 -4.359 RESID 78 (K): H 7.939 7.939 7.851 0.088 RESID 79 (D): N 120.664 120.664 119.328 1.336 RESID 79 (D): HA 4.333 4.333 4.405 -0.072 RESID 79 (D): CA 52.584 52.584 56.935 -4.351 RESID 79 (D): CB 35.446 35.446 40.570 -5.124 RESID 79 (D): H 9.135 9.135 7.821 1.314 RESID 80 (L): N 122.863 122.863 112.773 10.090 RESID 80 (L): HA 4.065 4.065 4.738 -0.673 RESID 80 (L): CA 55.030 55.030 55.074 -0.044 RESID 80 (L): CB 37.735 37.735 40.523 -2.788 RESID 80 (L): H 8.397 8.397 7.812 0.585 RESID 81 (A): N 121.604 121.604 123.523 -1.919 RESID 81 (A): HA 4.027 4.027 4.142 -0.115 RESID 81 (A): CA 52.448 52.448 55.103 -2.655 RESID 81 (A): CB 14.402 14.402 18.375 -3.974 RESID 81 (A): H 7.730 7.730 7.271 0.459 RESID 82 (E): N 118.196 118.196 117.505 0.691 RESID 82 (E): HA 4.289 4.289 4.229 0.060 RESID 82 (E): CA 55.821 55.821 58.175 -2.354 RESID 82 (E): CB 26.299 26.299 29.993 -3.694 RESID 82 (E): H 8.223 8.223 7.708 0.515 RESID 83 (L): N 121.033 121.033 121.758 -0.725 RESID 83 (L): HA 3.955 3.955 4.123 -0.168 RESID 83 (L): CA 55.624 55.624 57.812 -2.188 RESID 83 (L): CB 38.483 38.483 41.866 -3.383 RESID 83 (L): H 7.905 7.905 7.645 0.260 RESID 84 (I): N 119.483 119.483 118.058 1.425 RESID 84 (I): HA 3.560 3.560 3.505 0.055 RESID 84 (I): CA 62.834 62.834 65.717 -2.883 RESID 84 (I): CB 34.702 34.702 37.381 -2.679 RESID 84 (I): H 8.534 8.534 7.752 0.782 RESID 85 (N): N 118.591 118.591 116.546 2.045 RESID 85 (N): HA 4.454 4.454 4.411 0.043 RESID 85 (N): CA 53.765 53.765 55.746 -1.981 RESID 85 (N): CB 35.462 35.462 38.346 -2.884 RESID 85 (N): H 8.154 8.154 8.092 0.062 RESID 86 (K): N 117.823 117.823 119.101 -1.278 RESID 86 (K): HA 4.097 4.097 4.206 -0.109 RESID 86 (K): CA 54.888 54.888 58.229 -3.341 RESID 86 (K): CB 28.268 28.268 32.528 -4.260 RESID 86 (K): H 8.533 8.533 7.612 0.921 RESID 87 (M): N 122.900 122.900 118.733 4.167 RESID 87 (M): HA 4.386 4.386 4.259 0.127 RESID 87 (M): CA 56.165 56.165 57.511 -1.346 RESID 87 (M): CB 29.519 29.519 31.981 -2.462 RESID 87 (M): H 8.739 8.739 7.964 0.775 RESID 88 (R): N 119.722 119.722 117.628 2.094 RESID 88 (R): HA 4.119 4.119 4.014 0.105 RESID 88 (R): CA 56.287 56.287 58.956 -2.669 RESID 88 (R): CB 26.511 26.511 29.812 -3.301 RESID 88 (R): H 8.291 8.291 7.779 0.512 RESID 89 (L): N 119.699 119.699 117.035 2.664 RESID 89 (L): HA 4.072 4.072 4.444 -0.372 RESID 89 (L): CA 54.821 54.821 55.363 -0.542 RESID 89 (L): CB 38.657 38.657 42.179 -3.522 RESID 89 (L): H 7.754 7.754 7.341 0.413 RESID 90 (A): N 122.323 122.323 119.669 2.654 RESID 90 (A): HA 4.035 4.035 4.347 -0.312 RESID 90 (A): CA 52.219 52.219 53.747 -1.528 RESID 90 (A): CB 14.806 14.806 20.278 -5.472 RESID 90 (A): H 8.146 8.146 7.517 0.629 RESID 91 (Q): N 116.848 116.848 115.573 1.275 RESID 91 (Q): HA 3.996 3.996 4.457 -0.461 RESID 91 (Q): CA 55.339 55.339 54.631 0.708 RESID 91 (Q): CB 26.112 26.112 29.365 -3.253 RESID 91 (Q): H 8.235 8.235 7.995 0.240 RESID 92 (Q): N 118.019 118.019 119.282 -1.263 RESID 92 (Q): HA 4.135 4.135 4.181 -0.046 RESID 92 (Q): CA 54.773 54.773 56.350 -1.577 RESID 92 (Q): CB 26.012 26.012 28.901 -2.889 RESID 92 (Q): H 8.045 8.045 7.718 0.327 RESID 93 (N): N 115.968 115.968 120.048 -4.080 RESID 93 (N): HA 4.807 4.807 4.641 0.166 RESID 93 (N): CA 50.779 50.779 53.517 -2.738 RESID 93 (N): CB 35.656 35.656 37.136 -1.480 RESID 93 (N): H 7.823 7.823 8.764 -0.941 RESID 94 (A): N 123.239 123.239 123.017 0.222 RESID 94 (A): HA 4.288 4.288 4.676 -0.388 RESID 94 (A): CA 51.725 51.725 51.765 -0.040 RESID 94 (A): CB 16.092 16.092 20.951 -4.859 RESID 94 (A): H 7.645 7.645 8.143 -0.498 RESID 95 (V): N 111.959 111.959 117.359 -5.400 RESID 95 (V): HA 4.453 4.453 4.503 -0.050 RESID 95 (V): CA 58.251 58.251 62.022 -3.771 RESID 95 (V): CB 28.512 28.512 30.981 -2.469 RESID 95 (V): H 7.891 7.891 8.151 -0.260 RESID 96 (T): N 113.698 113.698 116.633 -2.935 RESID 96 (T): HA 4.631 4.631 4.644 -0.013 RESID 96 (T): CA 58.630 58.630 60.726 -2.096 RESID 96 (T): CB 68.174 68.174 69.644 -1.470 RESID 96 (T): H 7.773 7.773 7.546 0.227 RESID 98 (L): N 122.520 122.520 124.942 -2.422 RESID 98 (L): HA 4.509 4.509 4.106 0.403 RESID 98 (L): CA 51.924 51.924 56.944 -5.020 RESID 98 (L): CB 39.400 39.400 41.450 -2.050 RESID 98 (L): H 7.929 7.929 7.766 0.163 RESID 99 (S): N 116.908 116.908 114.169 2.739 RESID 99 (S): HA 4.063 4.063 4.112 -0.049 RESID 99 (S): CA 57.959 57.959 60.983 -3.024 RESID 99 (S): CB 60.553 60.553 62.671 -2.118 RESID 99 (S): H 7.890 7.890 8.221 -0.331 RESID 100 (E): N 120.438 120.438 120.647 -0.209 RESID 100 (E): HA 4.048 4.048 3.994 0.054 RESID 100 (E): CA 56.661 56.661 58.953 -2.292 RESID 100 (E): CB 26.074 26.074 29.250 -3.176 RESID 100 (E): H 8.483 8.483 8.266 0.217 RESID 101 (E): N 121.245 121.245 118.853 2.392 RESID 101 (E): HA 4.118 4.118 4.026 0.092 RESID 101 (E): CA 56.036 56.036 58.911 -2.875 RESID 101 (E): CB 26.068 26.068 29.540 -3.472 RESID 101 (E): H 8.265 8.265 8.054 0.211 RESID 102 (A): N 121.752 121.752 121.231 0.521 RESID 102 (A): HA 4.090 4.090 4.162 -0.072 RESID 102 (A): CA 52.069 52.069 54.571 -2.502 RESID 102 (A): CB 15.195 15.195 18.378 -3.183 RESID 102 (A): H 8.299 8.299 7.717 0.582 RESID 103 (K): N 119.164 119.164 117.184 1.980 RESID 103 (K): HA 3.776 3.776 4.123 -0.347 RESID 103 (K): CA 57.444 57.444 59.282 -1.838 RESID 103 (K): CB 29.058 29.058 32.609 -3.551 RESID 103 (K): H 8.162 8.162 7.676 0.486 RESID 104 (R): N 119.658 119.658 117.122 2.536 RESID 104 (R): HA 3.938 3.938 4.244 -0.306 RESID 104 (R): CA 56.860 56.860 58.154 -1.294 RESID 104 (R): CB 26.574 26.574 30.077 -3.503 RESID 104 (R): H 8.124 8.124 7.462 0.662 RESID 105 (Q): N 118.041 118.041 117.845 0.196 RESID 105 (Q): HA 4.119 4.119 4.358 -0.239 RESID 105 (Q): CA 56.087 56.087 56.882 -0.795 RESID 105 (Q): CB 25.114 25.114 28.843 -3.729 RESID 105 (Q): H 8.239 8.239 7.553 0.686 RESID 106 (M): N 120.652 120.652 117.038 3.614 RESID 106 (M): HA 3.874 3.874 4.361 -0.487 RESID 106 (M): CA 56.806 56.806 58.784 -1.978 RESID 106 (M): CB 29.684 29.684 32.361 -2.677 RESID 106 (M): H 8.018 8.018 8.246 -0.228 RESID 107 (L): N 121.392 121.392 120.051 1.341 RESID 107 (L): HA 3.975 3.975 4.346 -0.371 RESID 107 (L): CA 55.240 55.240 57.271 -2.031 RESID 107 (L): CB 37.729 37.729 41.992 -4.263 RESID 107 (L): H 8.347 8.347 7.772 0.575 RESID 108 (T): N 118.592 118.592 115.175 3.417 RESID 108 (T): HA 4.001 4.001 3.988 0.013 RESID 108 (T): CA 63.629 63.629 66.124 -2.495 RESID 108 (T): CB 65.560 65.560 68.556 -2.997 RESID 108 (T): H 8.554 8.554 7.589 0.965 RESID 109 (A): N 123.471 123.471 122.349 1.122 RESID 109 (A): HA 4.248 4.248 4.454 -0.206 RESID 109 (A): CA 51.865 51.865 53.369 -1.504 RESID 109 (A): CB 15.003 15.003 18.586 -3.583 RESID 109 (A): H 7.931 7.931 7.484 0.447 RESID 110 (S): N 116.087 116.087 115.073 1.014 RESID 110 (S): HA 4.048 4.048 4.127 -0.079 RESID 110 (S): CA 59.406 59.406 61.923 -2.517 RESID 110 (S): CB 59.468 59.468 62.743 -3.275 RESID 110 (S): H 8.362 8.362 7.543 0.819 RESID 111 (H): N 123.445 123.445 120.957 2.488 RESID 111 (H): HA 4.256 4.256 4.227 0.029 RESID 111 (H): CA 57.122 57.122 58.829 -1.707 RESID 111 (H): CB 26.863 26.863 29.360 -2.497 RESID 111 (H): H 8.022 8.022 7.755 0.267 RESID 112 (T): N 115.601 115.601 115.127 0.474 RESID 112 (T): HA 3.674 3.674 3.907 -0.233 RESID 112 (T): CA 63.525 63.525 66.313 -2.788 RESID 112 (T): CB 66.081 66.081 68.366 -2.285 RESID 112 (T): H 8.185 8.185 8.081 0.104 RESID 113 (L): N 119.695 119.695 120.170 -0.475 RESID 113 (L): HA 4.258 4.258 4.375 -0.117 RESID 113 (L): CA 55.454 55.454 57.251 -1.797 RESID 113 (L): CB 39.351 39.351 41.606 -2.255 RESID 113 (L): H 7.129 7.129 8.158 -1.029 RESID 114 (A): N 119.562 119.562 121.325 -1.763 RESID 114 (A): HA 3.835 3.835 4.213 -0.378 RESID 114 (A): CA 52.446 52.446 54.114 -1.669 RESID 114 (A): CB 15.110 15.110 19.309 -4.199 RESID 114 (A): H 7.474 7.474 7.639 -0.165 RESID 115 (V): N 120.076 120.076 117.583 2.493 RESID 115 (V): HA 3.420 3.420 3.493 -0.073 RESID 115 (V): CA 63.466 63.466 65.804 -2.338 RESID 115 (V): CB 28.592 28.592 31.678 -3.086 RESID 115 (V): H 8.088 8.088 8.036 0.052 RESID 116 (D): N 120.644 120.644 118.452 2.192 RESID 116 (D): HA 4.535 4.535 4.579 -0.044 RESID 116 (D): CA 54.112 54.112 56.507 -2.395 RESID 116 (D): CB 35.328 35.328 41.019 -5.691 RESID 116 (D): H 8.538 8.538 7.608 0.930 RESID 117 (A): N 124.024 124.024 122.504 1.520 RESID 117 (A): HA 3.957 3.957 4.173 -0.216 RESID 117 (A): CA 52.394 52.394 54.543 -2.149 RESID 117 (A): CB 15.116 15.116 18.456 -3.340 RESID 117 (A): H 8.441 8.441 7.207 1.234 RESID 118 (K): N 118.777 118.777 118.042 0.735 RESID 118 (K): HA 3.932 3.932 4.188 -0.256 RESID 118 (K): CA 56.394 56.394 58.220 -1.826 RESID 118 (K): CB 28.451 28.451 31.998 -3.547 RESID 118 (K): H 7.633 7.633 8.025 -0.392 RESID 119 (N): N 119.142 119.142 118.125 1.017 RESID 119 (N): HA 4.533 4.533 4.527 0.006 RESID 119 (N): CA 52.995 52.995 55.503 -2.508 RESID 119 (N): CB 34.084 34.084 37.947 -3.863 RESID 119 (N): H 8.224 8.224 7.427 0.797 RESID 120 (L): N 123.090 123.090 121.558 1.532 RESID 120 (L): HA 4.117 4.117 4.287 -0.170 RESID 120 (L): CA 55.325 55.325 56.819 -1.494 RESID 120 (L): CB 37.463 37.463 42.170 -4.707 RESID 120 (L): H 8.112 8.112 7.403 0.709 RESID 121 (L): N 120.452 120.452 120.521 -0.069 RESID 121 (L): HA 3.835 3.835 3.915 -0.080 RESID 121 (L): CA 55.202 55.202 58.104 -2.902 RESID 121 (L): CB 38.602 38.602 41.456 -2.854 RESID 121 (L): H 7.838 7.838 7.589 0.249 RESID 122 (D): N 117.456 117.456 118.083 -0.627 RESID 122 (D): HA 4.371 4.371 4.396 -0.025 RESID 122 (D): CA 54.605 54.605 57.245 -2.639 RESID 122 (D): CB 37.188 37.188 40.676 -3.488 RESID 122 (D): H 8.255 8.255 7.834 0.421 RESID 123 (A): N 122.347 122.347 122.848 -0.501 RESID 123 (A): HA 4.172 4.172 4.137 0.035 RESID 123 (A): CA 52.081 52.081 54.925 -2.844 RESID 123 (A): CB 15.170 15.170 18.866 -3.696 RESID 123 (A): H 7.954 7.954 7.484 0.470 RESID 124 (V): N 121.576 121.576 115.925 5.651 RESID 124 (V): HA 3.512 3.512 3.571 -0.059 RESID 124 (V): CA 64.113 64.113 65.918 -1.805 RESID 124 (V): CB 28.266 28.266 30.754 -2.488 RESID 124 (V): H 8.626 8.626 8.316 0.310 RESID 125 (D): N 121.207 121.207 120.573 0.634 RESID 125 (D): HA 4.315 4.315 4.262 0.053 RESID 125 (D): CA 54.782 54.782 57.682 -2.900 RESID 125 (D): CB 36.847 36.847 40.893 -4.046 RESID 125 (D): H 9.157 9.157 7.917 1.240 RESID 126 (Q): N 117.824 117.824 118.639 -0.815 RESID 126 (Q): HA 4.059 4.059 4.139 -0.080 RESID 126 (Q): CA 55.444 55.444 58.171 -2.727 RESID 126 (Q): CB 25.930 25.930 28.821 -2.891 RESID 126 (Q): H 8.124 8.124 7.678 0.446 RESID 127 (A): N 122.709 122.709 123.651 -0.942 RESID 127 (A): HA 4.160 4.160 4.075 0.085 RESID 127 (A): CA 52.033 52.033 55.020 -2.987 RESID 127 (A): CB 17.106 17.106 18.396 -1.290 RESID 127 (A): H 7.950 7.950 8.249 -0.299 RESID 128 (K): N 117.083 117.083 118.117 -1.034 RESID 128 (K): HA 3.823 3.823 4.074 -0.251 RESID 128 (K): CA 56.968 56.968 59.409 -2.441 RESID 128 (K): CB 29.792 29.792 32.210 -2.418 RESID 128 (K): H 8.412 8.412 8.128 0.284 RESID 129 (V): N 119.512 119.512 119.023 0.489 RESID 129 (V): HA 3.763 3.763 3.833 -0.070 RESID 129 (V): CA 63.073 63.073 65.872 -2.799 RESID 129 (V): CB 28.644 28.644 31.853 -3.209 RESID 129 (V): H 7.685 7.685 7.384 0.301 RESID 130 (L): N 120.658 120.658 119.807 0.851 RESID 130 (L): HA 4.101 4.101 4.116 -0.015 RESID 130 (L): CA 54.457 54.457 56.886 -2.429 RESID 130 (L): CB 38.802 38.802 41.418 -2.616 RESID 130 (L): H 7.795 7.795 7.506 0.289 RESID 131 (A): N 120.271 120.271 121.612 -1.341 RESID 131 (A): HA 4.237 4.237 4.030 0.207 RESID 131 (A): CA 50.207 50.207 54.756 -4.549 RESID 131 (A): CB 16.125 16.125 18.599 -2.474 RESID 131 (A): H 8.018 8.018 8.527 -0.509 RESID 132 (N): N 115.024 115.024 117.307 -2.283 RESID 132 (N): HA 4.612 4.612 4.510 0.102 RESID 132 (N): CA 51.078 51.078 55.106 -4.028 RESID 132 (N): CB 35.462 35.462 38.100 -2.638 RESID 132 (N): H 7.831 7.831 7.817 0.014 RESID 133 (L): N 119.337 119.337 118.262 1.075 RESID 133 (L): HA 4.341 4.341 4.182 0.159 RESID 133 (L): CA 52.302 52.302 55.561 -3.259 RESID 133 (L): CB 39.555 39.555 41.791 -2.236 RESID 133 (L): H 7.927 7.927 7.529 0.398 RESID 134 (A): N 123.399 123.399 121.155 2.244 RESID 134 (A): HA 4.318 4.318 4.047 0.271 RESID 134 (A): CA 49.341 49.341 52.325 -2.984 RESID 134 (A): CB 16.455 16.455 18.658 -2.203 RESID 134 (A): H 7.798 7.798 7.421 0.377 N HA C CA CB H RESID 3 (L): -0.350 -0.259 ----- -3.098 -2.812 -0.472 RESID 4 (D): -1.077 -0.175 ----- -2.741 -3.463 -0.302 RESID 5 (R): 1.491 0.008 ----- -5.106 -1.351 0.312 RESID 6 (T): 3.698 -0.647 ----- 1.752 -4.484 0.305 RESID 7 (D): -0.453 -0.250 ----- -2.063 -3.425 0.147 RESID 8 (D): -0.017 0.150 ----- -4.692 -2.680 -0.369 RESID 9 (L): 4.210 -0.540 ----- -1.466 -4.057 0.134 RESID 10 (V): 1.801 -0.360 ----- -0.507 -3.639 -0.127 RESID 11 (Y): -0.139 -0.618 ----- -1.430 -2.484 -0.308 RESID 12 (L): -0.329 0.135 ----- -1.834 -2.492 0.262 RESID 13 (N): 1.250 -0.143 ----- -1.751 -3.031 0.391 RESID 14 (V): 1.311 -0.185 ----- -0.744 -3.788 1.284 RESID 15 (M): -2.132 0.196 ----- -5.419 -2.943 0.760 RESID 16 (E): 0.942 0.222 ----- -3.029 -2.849 0.357 RESID 17 (L): 2.031 -0.034 ----- -2.514 -3.872 0.631 RESID 18 (V): 2.161 -0.361 ----- -1.492 -2.496 0.843 RESID 19 (R): -0.314 -0.340 ----- -1.568 -4.029 -0.012 RESID 20 (A): 1.005 -0.173 ----- -2.278 -3.637 0.344 RESID 21 (V): 0.497 -0.390 ----- -0.161 -3.737 0.458 RESID 22 (L): 4.642 -0.125 ----- -1.061 -4.579 1.172 RESID 23 (E): -0.034 0.049 ----- -2.972 -3.075 0.156 RESID 24 (L): 6.784 -0.493 ----- -0.094 -3.124 -0.072 RESID 25 (K): -2.886 -0.224 ----- -2.553 -3.981 0.319 RESID 26 (N): -1.780 -0.016 ----- -3.344 -3.013 0.046 RESID 27 (E): -0.517 0.040 ----- -1.898 -3.080 0.486 RESID 28 (L): -1.952 0.065 ----- -2.725 -3.182 0.700 RESID 29 (S): -1.408 -0.242 ----- -1.454 -2.600 -0.264 RESID 30 (Q): -1.986 0.036 ----- -4.247 -3.966 -0.217 RESID 31 (L): 2.304 -0.282 ----- -1.619 -4.023 -0.139 RESID 32 (P): ----- 0.157 ----- -3.251 -3.591 ----- RESID 33 (P): ----- 0.021 ----- -5.253 -3.203 ----- RESID 34 (E): -2.005 -0.407 ----- -2.210 -3.661 0.680 RESID 35 (G): 0.856 ----- ----- -2.886 ----- 1.012 RESID 36 (Y): -1.954 -0.123 ----- -2.767 -3.386 0.716 RESID 37 (V): -2.976 0.078 ----- -3.248 -2.636 -0.193 RESID 38 (V): 2.683 -0.255 ----- -2.812 -3.126 -0.064 RESID 39 (V): -2.702 0.195 ----- -2.370 -2.426 -0.086 RESID 40 (V): 0.200 -0.024 ----- -2.720 -2.735 -0.654 RESID 41 (K): 2.350 0.031 ----- -3.270 -2.995 0.629 RESID 42 (N): 2.306 0.040 ----- -2.308 -3.269 0.223 RESID 43 (V): 5.865 -0.501 ----- -0.281 -3.613 0.479 RESID 44 (G): 0.071 ----- ----- -0.823 ----- 0.665 RESID 45 (L): 2.818 -0.103 ----- -1.733 -3.098 0.102 RESID 46 (T): 2.566 -0.277 ----- -2.852 -3.604 0.291 RESID 47 (L): 4.497 -0.011 ----- -3.289 -2.473 0.640 RESID 48 (R): 4.577 -0.164 ----- -1.570 -3.020 0.453 RESID 49 (K): 1.349 -0.258 ----- -1.289 -4.269 0.263 RESID 50 (L): 3.811 -0.502 ----- -1.478 -3.880 0.330 RESID 51 (I): -1.627 -0.241 ----- -3.913 -4.106 0.303 RESID 52 (G): 1.164 ----- ----- -1.854 ----- -0.545 RESID 53 (S): 1.254 -0.158 ----- -2.185 -4.237 0.071 RESID 54 (V): 4.545 -0.534 ----- -1.000 -3.903 0.535 RESID 55 (D): 1.889 -0.036 ----- -1.591 -4.089 0.081 RESID 56 (D): -2.319 -0.188 ----- -2.386 -3.296 -0.368 RESID 57 (L): -1.260 -0.084 ----- -2.149 -1.196 0.000 RESID 58 (L): -2.480 -0.259 ----- -3.388 -1.560 0.739 RESID 59 (P): ----- -0.031 ----- -1.496 -2.810 ----- RESID 60 (S): -2.851 -0.153 ----- 0.783 -2.624 0.391 RESID 61 (L): -0.120 0.100 ----- -3.389 -4.915 0.538 RESID 62 (P): ----- -0.575 ----- -1.095 -4.333 ----- RESID 63 (S): ----- -0.135 ----- -1.805 -2.315 -0.406 RESID 64 (S): -1.360 -0.385 ----- -0.459 -4.075 0.594 RESID 65 (S): -0.751 -0.064 ----- -1.683 -2.660 -0.571 RESID 66 (R): -2.774 -0.228 ----- -2.993 -3.288 0.356 RESID 67 (T): 1.855 -0.164 ----- -2.207 -2.343 -0.323 RESID 68 (E): 0.069 -0.106 ----- -2.283 -3.213 0.091 RESID 69 (I): 3.333 -0.341 ----- -2.515 -3.831 0.098 RESID 70 (E): 0.050 0.438 ----- -2.914 -2.123 0.951 RESID 71 (G): 1.982 ----- ----- -1.002 ----- 0.154 RESID 72 (T): 0.910 -0.262 ----- -2.470 -4.310 0.042 RESID 73 (Q): 3.011 -0.310 ----- 0.248 -1.060 0.029 RESID 74 (K): 2.263 -0.423 ----- -0.604 -3.464 -0.267 RESID 75 (L): 1.479 -0.256 ----- -2.353 -3.048 0.324 RESID 76 (L): -0.812 -0.203 ----- -1.901 -3.311 -0.392 RESID 77 (N): 2.896 -0.247 ----- -0.328 -3.259 0.137 RESID 78 (K): 5.547 -0.359 ----- -0.350 -4.359 0.088 RESID 79 (D): 1.336 -0.072 ----- -4.351 -5.124 1.314 RESID 80 (L): 10.090 -0.673 ----- -0.044 -2.788 0.585 RESID 81 (A): -1.919 -0.115 ----- -2.655 -3.974 0.459 RESID 82 (E): 0.691 0.060 ----- -2.354 -3.694 0.515 RESID 83 (L): -0.725 -0.168 ----- -2.188 -3.383 0.260 RESID 84 (I): 1.425 0.055 ----- -2.883 -2.679 0.782 RESID 85 (N): 2.045 0.043 ----- -1.981 -2.884 0.062 RESID 86 (K): -1.278 -0.109 ----- -3.341 -4.260 0.921 RESID 87 (M): 4.167 0.127 ----- -1.346 -2.462 0.775 RESID 88 (R): 2.094 0.105 ----- -2.669 -3.301 0.512 RESID 89 (L): 2.664 -0.372 ----- -0.542 -3.522 0.413 RESID 90 (A): 2.654 -0.312 ----- -1.528 -5.472 0.629 RESID 91 (Q): 1.275 -0.461 ----- 0.708 -3.253 0.240 RESID 92 (Q): -1.263 -0.046 ----- -1.577 -2.889 0.327 RESID 93 (N): -4.080 0.166 ----- -2.738 -1.480 -0.941 RESID 94 (A): 0.222 -0.388 ----- -0.040 -4.859 -0.498 RESID 95 (V): -5.400 -0.050 ----- -3.771 -2.469 -0.260 RESID 96 (T): -2.935 -0.013 ----- -2.096 -1.470 0.227 RESID 98 (L): -2.422 0.403 ----- -5.020 -2.050 0.163 RESID 99 (S): 2.739 -0.049 ----- -3.024 -2.118 -0.331 RESID 100 (E): -0.209 0.054 ----- -2.292 -3.176 0.217 RESID 101 (E): 2.392 0.092 ----- -2.875 -3.472 0.211 RESID 102 (A): 0.521 -0.072 ----- -2.502 -3.183 0.582 RESID 103 (K): 1.980 -0.347 ----- -1.838 -3.551 0.486 RESID 104 (R): 2.536 -0.306 ----- -1.294 -3.503 0.662 RESID 105 (Q): 0.196 -0.239 ----- -0.795 -3.729 0.686 RESID 106 (M): 3.614 -0.487 ----- -1.978 -2.677 -0.228 RESID 107 (L): 1.341 -0.371 ----- -2.031 -4.263 0.575 RESID 108 (T): 3.417 0.013 ----- -2.495 -2.997 0.965 RESID 109 (A): 1.122 -0.206 ----- -1.504 -3.583 0.447 RESID 110 (S): 1.014 -0.079 ----- -2.517 -3.275 0.819 RESID 111 (H): 2.488 0.029 ----- -1.707 -2.497 0.267 RESID 112 (T): 0.474 -0.233 ----- -2.788 -2.285 0.104 RESID 113 (L): -0.475 -0.117 ----- -1.797 -2.255 -1.029 RESID 114 (A): -1.763 -0.378 ----- -1.669 -4.199 -0.165 RESID 115 (V): 2.493 -0.073 ----- -2.338 -3.086 0.052 RESID 116 (D): 2.192 -0.044 ----- -2.395 -5.691 0.930 RESID 117 (A): 1.520 -0.216 ----- -2.149 -3.340 1.234 RESID 118 (K): 0.735 -0.256 ----- -1.826 -3.547 -0.392 RESID 119 (N): 1.017 0.006 ----- -2.508 -3.863 0.797 RESID 120 (L): 1.532 -0.170 ----- -1.494 -4.707 0.709 RESID 121 (L): -0.069 -0.080 ----- -2.902 -2.854 0.249 RESID 122 (D): -0.627 -0.025 ----- -2.639 -3.488 0.421 RESID 123 (A): -0.501 0.035 ----- -2.844 -3.696 0.470 RESID 124 (V): 5.651 -0.059 ----- -1.805 -2.488 0.310 RESID 125 (D): 0.634 0.053 ----- -2.900 -4.046 1.240 RESID 126 (Q): -0.815 -0.080 ----- -2.727 -2.891 0.446 RESID 127 (A): -0.942 0.085 ----- -2.987 -1.290 -0.299 RESID 128 (K): -1.034 -0.251 ----- -2.441 -2.418 0.284 RESID 129 (V): 0.489 -0.070 ----- -2.799 -3.209 0.301 RESID 130 (L): 0.851 -0.015 ----- -2.429 -2.616 0.289 RESID 131 (A): -1.341 0.207 ----- -4.549 -2.474 -0.509 RESID 132 (N): -2.283 0.102 ----- -4.028 -2.638 0.014 RESID 133 (L): 1.075 0.159 ----- -3.259 -2.236 0.398 RESID 134 (A): 2.244 0.271 ----- -2.984 -2.203 0.377 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 127 Average Difference: -0.782 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 136 Average Difference: 0.131 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.499 ppm Count: 132 Average Difference: 2.188 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 3.354 ppm Count: 128 Average Difference: 3.242 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 128 Average Difference: -0.257 +/- 0.454 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 119.449 -1.818 RESID 2 (N): HA 4.616 4.616 4.922 -0.306 RESID 2 (N): CA 50.034 50.034 53.209 -3.175 RESID 2 (N): CB 35.343 35.343 38.961 -3.618 RESID 2 (N): H 8.308 8.308 8.539 -0.231 RESID 3 (L): N 122.294 122.294 115.367 6.927 RESID 3 (L): HA 4.243 4.243 4.691 -0.448 RESID 3 (L): CA 51.936 51.936 55.359 -3.423 RESID 3 (L): CB 39.287 39.287 42.397 -3.110 RESID 3 (L): H 7.915 7.915 7.704 0.211 RESID 4 (D): N 121.420 121.420 121.093 0.327 RESID 4 (D): HA 4.475 4.475 4.663 -0.188 RESID 4 (D): CA 51.150 51.150 53.305 -2.155 RESID 4 (D): CB 37.933 37.933 40.724 -2.791 RESID 4 (D): H 8.397 8.397 8.156 0.241 RESID 5 (R): N 122.334 122.334 115.799 6.535 RESID 5 (R): HA 4.228 4.228 4.097 0.131 RESID 5 (R): CA 51.530 51.530 56.519 -4.989 RESID 5 (R): CB 27.182 27.182 27.492 -0.310 RESID 5 (R): H 8.471 8.471 8.114 0.357 RESID 6 (T): N 116.759 116.759 110.790 5.969 RESID 6 (T): HA 3.835 3.835 4.386 -0.551 RESID 6 (T): CA 62.418 62.418 63.236 -0.818 RESID 6 (T): CB 65.684 65.684 68.925 -3.241 RESID 6 (T): H 8.228 8.228 8.079 0.149 RESID 7 (D): N 120.457 120.457 118.407 2.050 RESID 7 (D): HA 4.553 4.553 4.694 -0.141 RESID 7 (D): CA 51.185 51.185 54.355 -3.170 RESID 7 (D): CB 37.478 37.478 41.539 -4.061 RESID 7 (D): H 8.555 8.555 8.122 0.433 RESID 8 (D): N 118.958 118.958 119.095 -0.137 RESID 8 (D): HA 4.628 4.628 4.743 -0.115 RESID 8 (D): CA 49.884 49.884 53.185 -3.301 RESID 8 (D): CB 38.699 38.699 41.246 -2.547 RESID 8 (D): H 7.392 7.392 8.021 -0.629 RESID 9 (L): N 125.523 125.523 120.238 5.285 RESID 9 (L): HA 4.092 4.092 4.679 -0.587 RESID 9 (L): CA 54.660 54.660 55.042 -0.383 RESID 9 (L): CB 38.837 38.837 41.545 -2.708 RESID 9 (L): H 8.281 8.281 8.395 -0.114 RESID 10 (V): N 119.407 119.407 118.827 0.580 RESID 10 (V): HA 3.628 3.628 3.894 -0.266 RESID 10 (V): CA 63.749 63.749 65.248 -1.499 RESID 10 (V): CB 27.961 27.961 32.472 -4.511 RESID 10 (V): H 7.782 7.782 7.406 0.376 RESID 11 (Y): N 119.726 119.726 119.616 0.110 RESID 11 (Y): HA 3.833 3.833 4.320 -0.487 RESID 11 (Y): CA 58.909 58.909 60.144 -1.235 RESID 11 (Y): CB 35.533 35.533 38.502 -2.969 RESID 11 (Y): H 7.886 7.886 7.671 0.215 RESID 12 (L): N 118.175 118.175 117.798 0.377 RESID 12 (L): HA 3.760 3.760 3.577 0.183 RESID 12 (L): CA 55.180 55.180 56.228 -1.048 RESID 12 (L): CB 38.927 38.927 40.494 -1.567 RESID 12 (L): H 8.324 8.324 8.360 -0.036 RESID 13 (N): N 117.097 117.097 117.592 -0.495 RESID 13 (N): HA 4.527 4.527 4.667 -0.140 RESID 13 (N): CA 52.950 52.950 55.700 -2.750 RESID 13 (N): CB 35.906 35.906 39.516 -3.610 RESID 13 (N): H 8.193 8.193 7.295 0.898 RESID 14 (V): N 123.078 123.078 119.467 3.611 RESID 14 (V): HA 3.480 3.480 3.668 -0.188 RESID 14 (V): CA 65.015 65.015 65.788 -0.773 RESID 14 (V): CB 28.303 28.303 30.918 -2.615 RESID 14 (V): H 8.757 8.757 7.647 1.110 RESID 15 (M): N 116.703 116.703 120.853 -4.150 RESID 15 (M): HA 4.231 4.231 3.923 0.308 RESID 15 (M): CA 53.872 53.872 60.093 -6.221 RESID 15 (M): CB 29.138 29.138 32.065 -2.927 RESID 15 (M): H 8.269 8.269 7.350 0.919 RESID 16 (E): N 120.646 120.646 118.134 2.512 RESID 16 (E): HA 4.117 4.117 3.924 0.193 RESID 16 (E): CA 56.211 56.211 59.108 -2.897 RESID 16 (E): CB 26.381 26.381 29.103 -2.722 RESID 16 (E): H 8.063 8.063 8.151 -0.088 RESID 17 (L): N 122.872 122.872 121.874 0.998 RESID 17 (L): HA 4.120 4.120 4.145 -0.025 RESID 17 (L): CA 55.203 55.203 57.913 -2.710 RESID 17 (L): CB 38.680 38.680 42.132 -3.452 RESID 17 (L): H 7.907 7.907 7.454 0.453 RESID 18 (V): N 119.138 119.138 117.944 1.194 RESID 18 (V): HA 3.346 3.346 3.654 -0.308 RESID 18 (V): CA 64.344 64.344 65.880 -1.536 RESID 18 (V): CB 28.696 28.696 31.000 -2.304 RESID 18 (V): H 8.691 8.691 8.386 0.305 RESID 19 (R): N 119.083 119.083 119.134 -0.051 RESID 19 (R): HA 3.946 3.946 4.195 -0.249 RESID 19 (R): CA 56.997 56.997 58.150 -1.153 RESID 19 (R): CB 26.827 26.827 29.842 -3.015 RESID 19 (R): H 8.109 8.109 7.938 0.171 RESID 20 (A): N 121.844 121.844 122.675 -0.831 RESID 20 (A): HA 4.161 4.161 4.096 0.065 RESID 20 (A): CA 52.099 52.099 55.051 -2.952 RESID 20 (A): CB 15.068 15.068 18.235 -3.167 RESID 20 (A): H 8.101 8.101 8.026 0.075 RESID 21 (V): N 117.623 117.623 117.103 0.520 RESID 21 (V): HA 3.632 3.632 3.878 -0.246 RESID 21 (V): CA 63.618 63.618 64.373 -0.755 RESID 21 (V): CB 28.548 28.548 31.513 -2.965 RESID 21 (V): H 8.313 8.313 7.726 0.587 RESID 22 (L): N 122.709 122.709 120.903 1.806 RESID 22 (L): HA 4.074 4.074 3.945 0.129 RESID 22 (L): CA 55.019 55.019 57.294 -2.275 RESID 22 (L): CB 38.302 38.302 41.721 -3.419 RESID 22 (L): H 8.346 8.346 7.813 0.533 RESID 23 (E): N 119.283 119.283 119.382 -0.099 RESID 23 (E): HA 4.124 4.124 3.998 0.126 RESID 23 (E): CA 55.981 55.981 59.557 -3.576 RESID 23 (E): CB 26.182 26.182 29.572 -3.390 RESID 23 (E): H 8.069 8.069 7.843 0.226 RESID 24 (L): N 120.064 120.064 116.774 3.290 RESID 24 (L): HA 3.980 3.980 4.090 -0.110 RESID 24 (L): CA 55.463 55.463 57.546 -2.083 RESID 24 (L): CB 38.323 38.323 41.334 -3.011 RESID 24 (L): H 7.609 7.609 7.441 0.168 RESID 25 (K): N 116.908 116.908 119.044 -2.136 RESID 25 (K): HA 3.818 3.818 3.849 -0.031 RESID 25 (K): CA 56.786 56.786 59.480 -2.694 RESID 25 (K): CB 28.943 28.943 32.318 -3.375 RESID 25 (K): H 7.857 7.857 7.367 0.490 RESID 26 (N): N 116.447 116.447 118.082 -1.635 RESID 26 (N): HA 4.536 4.536 4.432 0.104 RESID 26 (N): CA 52.176 52.176 55.725 -3.549 RESID 26 (N): CB 35.530 35.530 38.530 -3.000 RESID 26 (N): H 7.961 7.961 7.910 0.051 RESID 27 (E): N 118.235 118.235 118.548 -0.313 RESID 27 (E): HA 4.380 4.380 4.395 -0.015 RESID 27 (E): CA 54.473 54.473 55.911 -1.438 RESID 27 (E): CB 26.635 26.635 29.006 -2.371 RESID 27 (E): H 8.197 8.197 8.167 0.030 RESID 28 (L): N 119.309 119.309 120.631 -1.322 RESID 28 (L): HA 3.983 3.983 3.694 0.289 RESID 28 (L): CA 55.210 55.210 56.793 -1.583 RESID 28 (L): CB 38.680 38.680 42.147 -3.467 RESID 28 (L): H 8.056 8.056 7.688 0.368 RESID 29 (S): N 111.270 111.270 112.552 -1.282 RESID 29 (S): HA 4.258 4.258 4.571 -0.313 RESID 29 (S): CA 57.830 57.830 58.119 -0.289 RESID 29 (S): CB 60.019 60.019 62.526 -2.507 RESID 29 (S): H 8.075 8.075 7.901 0.174 RESID 30 (Q): N 117.929 117.929 118.948 -1.019 RESID 30 (Q): HA 4.539 4.539 4.650 -0.111 RESID 30 (Q): CA 52.480 52.480 56.622 -4.142 RESID 30 (Q): CB 27.102 27.102 31.311 -4.209 RESID 30 (Q): H 7.795 7.795 8.299 -0.504 RESID 31 (L): N 122.454 122.454 121.736 0.718 RESID 31 (L): HA 4.664 4.664 4.954 -0.290 RESID 31 (L): CA 50.165 50.165 51.750 -1.585 RESID 31 (L): CB 38.701 38.701 41.495 -2.794 RESID 31 (L): H 7.644 7.644 8.367 -0.723 RESID 32 (P): HA 4.862 4.862 4.689 0.172 RESID 32 (P): CA 58.335 58.335 61.506 -3.171 RESID 32 (P): CB 27.508 27.508 30.953 -3.445 RESID 33 (P): HA 4.500 4.500 4.401 0.099 RESID 33 (P): CA 59.699 59.699 64.482 -4.783 RESID 33 (P): CB 28.911 28.911 32.055 -3.144 RESID 34 (E): N 116.183 116.183 114.816 1.367 RESID 34 (E): HA 4.029 4.029 4.485 -0.456 RESID 34 (E): CA 55.817 55.817 56.162 -0.345 RESID 34 (E): CB 25.254 25.254 28.617 -3.364 RESID 34 (E): H 9.120 9.120 8.072 1.048 RESID 35 (G): N 107.066 107.066 107.794 -0.728 RESID 35 (G): CA 42.921 42.921 45.324 -2.403 RESID 35 (G): H 8.314 8.314 7.526 0.788 RESID 36 (Y): N 119.346 119.346 121.719 -2.373 RESID 36 (Y): HA 4.303 4.303 4.333 -0.030 RESID 36 (Y): CA 55.672 55.672 59.009 -3.337 RESID 36 (Y): CB 34.367 34.367 37.873 -3.506 RESID 36 (Y): H 7.781 7.781 7.183 0.598 RESID 37 (V): N 116.348 116.348 119.026 -2.678 RESID 37 (V): HA 3.827 3.827 3.876 -0.049 RESID 37 (V): CA 62.520 62.520 64.739 -2.219 RESID 37 (V): CB 28.643 28.643 31.024 -2.381 RESID 37 (V): H 7.378 7.378 7.853 -0.475 RESID 38 (V): N 119.494 119.494 117.421 2.073 RESID 38 (V): HA 3.666 3.666 3.936 -0.270 RESID 38 (V): CA 62.989 62.989 65.660 -2.671 RESID 38 (V): CB 28.817 28.817 32.033 -3.216 RESID 38 (V): H 7.200 7.200 7.507 -0.307 RESID 39 (V): N 117.094 117.094 120.782 -3.688 RESID 39 (V): HA 3.965 3.965 3.820 0.145 RESID 39 (V): CA 62.333 62.333 65.510 -3.177 RESID 39 (V): CB 28.518 28.518 31.831 -3.313 RESID 39 (V): H 7.163 7.163 7.423 -0.260 RESID 40 (V): N 119.702 119.702 118.634 1.068 RESID 40 (V): HA 3.534 3.534 3.716 -0.182 RESID 40 (V): CA 63.920 63.920 65.471 -1.551 RESID 40 (V): CB 28.382 28.382 30.603 -2.221 RESID 40 (V): H 7.949 7.949 7.825 0.124 RESID 41 (K): N 122.322 122.322 120.505 1.817 RESID 41 (K): HA 4.047 4.047 4.085 -0.038 RESID 41 (K): CA 56.827 56.827 59.764 -2.937 RESID 41 (K): CB 29.100 29.100 32.445 -3.345 RESID 41 (K): H 8.244 8.244 7.520 0.724 RESID 42 (N): N 118.585 118.585 117.381 1.204 RESID 42 (N): HA 4.574 4.574 4.467 0.107 RESID 42 (N): CA 53.248 53.248 55.474 -2.226 RESID 42 (N): CB 34.435 34.435 37.838 -3.403 RESID 42 (N): H 7.982 7.982 7.860 0.122 RESID 43 (V): N 122.328 122.328 116.983 5.345 RESID 43 (V): HA 3.524 3.524 4.042 -0.518 RESID 43 (V): CA 64.049 64.049 64.246 -0.197 RESID 43 (V): CB 28.236 28.236 31.929 -3.693 RESID 43 (V): H 8.213 8.213 7.924 0.289 RESID 44 (G): N 106.414 106.414 105.604 0.810 RESID 44 (G): CA 44.807 44.807 45.411 -0.604 RESID 44 (G): H 8.349 8.349 7.280 1.069 RESID 45 (L): N 123.430 123.430 121.320 2.110 RESID 45 (L): HA 4.131 4.131 4.409 -0.278 RESID 45 (L): CA 54.728 54.728 55.860 -1.132 RESID 45 (L): CB 38.718 38.718 42.507 -3.789 RESID 45 (L): H 8.203 8.203 7.750 0.453 RESID 46 (T): N 117.096 117.096 115.316 1.780 RESID 46 (T): HA 3.862 3.862 4.126 -0.264 RESID 46 (T): CA 63.646 63.646 66.020 -2.374 RESID 46 (T): CB 65.380 65.380 68.780 -3.400 RESID 46 (T): H 8.098 8.098 7.699 0.399 RESID 47 (L): N 123.627 123.627 117.792 5.835 RESID 47 (L): HA 4.059 4.059 4.446 -0.387 RESID 47 (L): CA 55.041 55.041 57.488 -2.447 RESID 47 (L): CB 38.072 38.072 40.815 -2.743 RESID 47 (L): H 8.665 8.665 7.791 0.874 RESID 48 (R): N 119.322 119.322 117.378 1.944 RESID 48 (R): HA 3.937 3.937 4.133 -0.196 RESID 48 (R): CA 56.798 56.798 58.585 -1.787 RESID 48 (R): CB 26.781 26.781 30.060 -3.279 RESID 48 (R): H 8.123 8.123 7.890 0.233 RESID 49 (K): N 120.295 120.295 117.690 2.605 RESID 49 (K): HA 4.049 4.049 4.346 -0.297 RESID 49 (K): CA 56.712 56.712 57.652 -0.940 RESID 49 (K): CB 29.249 29.249 32.476 -3.227 RESID 49 (K): H 7.685 7.685 7.638 0.047 RESID 50 (L): N 121.345 121.345 120.478 0.867 RESID 50 (L): HA 4.074 4.074 4.314 -0.240 RESID 50 (L): CA 55.024 55.024 57.433 -2.409 RESID 50 (L): CB 38.309 38.309 41.680 -3.371 RESID 50 (L): H 8.157 8.157 7.408 0.749 RESID 51 (I): N 120.276 120.276 119.922 0.354 RESID 51 (I): HA 3.418 3.418 4.116 -0.698 RESID 51 (I): CA 61.865 61.865 64.932 -3.067 RESID 51 (I): CB 33.184 33.184 37.499 -4.315 RESID 51 (I): H 8.981 8.981 7.938 1.043 RESID 52 (G): N 106.021 106.021 105.758 0.263 RESID 52 (G): CA 44.625 44.625 46.666 -2.041 RESID 52 (G): H 8.136 8.136 7.763 0.373 RESID 53 (S): N 116.896 116.896 116.726 0.170 RESID 53 (S): HA 4.348 4.348 4.414 -0.066 RESID 53 (S): CA 58.386 58.386 60.986 -2.600 RESID 53 (S): CB 59.840 59.840 63.964 -4.124 RESID 53 (S): H 8.113 8.113 7.746 0.367 RESID 54 (V): N 123.810 123.810 120.570 3.240 RESID 54 (V): HA 3.622 3.622 3.883 -0.261 RESID 54 (V): CA 63.551 63.551 65.162 -1.611 RESID 54 (V): CB 28.573 28.573 31.761 -3.188 RESID 54 (V): H 7.789 7.789 7.342 0.447 RESID 55 (D): N 122.514 122.514 119.243 3.271 RESID 55 (D): HA 4.433 4.433 4.459 -0.026 RESID 55 (D): CA 55.059 55.059 57.117 -2.058 RESID 55 (D): CB 36.787 36.787 40.884 -4.097 RESID 55 (D): H 8.626 8.626 7.806 0.820 RESID 56 (D): N 116.790 116.790 121.330 -4.540 RESID 56 (D): HA 4.374 4.374 4.437 -0.063 RESID 56 (D): CA 53.527 53.527 56.475 -2.948 RESID 56 (D): CB 37.783 37.783 40.878 -3.095 RESID 56 (D): H 7.736 7.736 7.708 0.028 RESID 57 (L): N 118.956 118.956 117.046 1.910 RESID 57 (L): HA 4.363 4.363 4.649 -0.286 RESID 57 (L): CA 52.545 52.545 53.163 -0.618 RESID 57 (L): CB 40.602 40.602 41.008 -0.406 RESID 57 (L): H 7.358 7.358 7.605 -0.247 RESID 58 (L): N 119.411 119.411 124.303 -4.892 RESID 58 (L): HA 3.890 3.890 4.141 -0.251 RESID 58 (L): CA 57.257 57.257 60.682 -3.425 RESID 58 (L): CB 37.501 37.501 40.014 -2.513 RESID 58 (L): H 7.842 7.842 7.453 0.389 RESID 59 (P): HA 4.330 4.330 4.371 -0.041 RESID 59 (P): CA 62.566 62.566 63.760 -1.194 RESID 59 (P): CB 28.343 28.343 31.067 -2.724 RESID 60 (S): N 110.513 110.513 114.437 -3.924 RESID 60 (S): HA 4.350 4.350 4.481 -0.131 RESID 60 (S): CA 58.446 58.446 58.877 -0.431 RESID 60 (S): CB 61.153 61.153 63.504 -2.351 RESID 60 (S): H 8.117 8.117 7.875 0.242 RESID 61 (L): N 122.023 122.023 121.436 0.587 RESID 61 (L): HA 4.683 4.683 4.752 -0.069 RESID 61 (L): CA 49.389 49.389 52.151 -2.762 RESID 61 (L): CB 37.633 37.633 42.133 -4.500 RESID 61 (L): H 7.802 7.802 7.139 0.663 RESID 62 (P): HA 4.008 4.008 4.586 -0.578 RESID 62 (P): CA 61.194 61.194 62.189 -0.995 RESID 62 (P): CB 28.385 28.385 32.825 -4.440 RESID 63 (S): HA 4.416 4.416 4.431 -0.015 RESID 63 (S): CA 56.891 56.891 59.457 -2.566 RESID 63 (S): CB 59.896 59.896 62.779 -2.883 RESID 63 (S): H 7.985 7.985 8.519 -0.534 RESID 64 (S): N 115.279 115.279 114.776 0.503 RESID 64 (S): HA 4.255 4.255 4.494 -0.239 RESID 64 (S): CA 57.906 57.906 59.234 -1.328 RESID 64 (S): CB 59.627 59.627 63.157 -3.530 RESID 64 (S): H 8.550 8.550 8.050 0.500 RESID 65 (S): N 117.829 117.829 118.273 -0.444 RESID 65 (S): HA 4.541 4.541 4.548 -0.007 RESID 65 (S): CA 57.789 57.789 60.137 -2.348 RESID 65 (S): CB 61.171 61.171 63.927 -2.756 RESID 65 (S): H 7.510 7.510 8.007 -0.497 RESID 66 (R): N 120.276 120.276 123.290 -3.014 RESID 66 (R): HA 3.742 3.742 4.026 -0.284 RESID 66 (R): CA 57.510 57.510 60.480 -2.970 RESID 66 (R): CB 26.890 26.890 30.228 -3.338 RESID 66 (R): H 7.804 7.804 7.727 0.077 RESID 67 (T): N 113.506 113.506 111.817 1.689 RESID 67 (T): HA 3.974 3.974 4.027 -0.054 RESID 67 (T): CA 63.482 63.482 66.132 -2.650 RESID 67 (T): CB 65.385 65.385 67.971 -2.586 RESID 67 (T): H 7.995 7.995 8.493 -0.498 RESID 68 (E): N 122.251 122.251 121.002 1.249 RESID 68 (E): HA 4.121 4.121 4.138 -0.017 RESID 68 (E): CA 56.197 56.197 58.849 -2.652 RESID 68 (E): CB 26.520 26.520 29.427 -2.907 RESID 68 (E): H 7.907 7.907 7.650 0.257 RESID 69 (I): N 121.022 121.022 120.496 0.526 RESID 69 (I): HA 3.493 3.493 3.718 -0.225 RESID 69 (I): CA 62.668 62.668 65.746 -3.078 RESID 69 (I): CB 34.837 34.837 38.038 -3.201 RESID 69 (I): H 7.907 7.907 7.641 0.266 RESID 70 (E): N 120.946 120.946 119.786 1.160 RESID 70 (E): HA 4.498 4.498 3.987 0.511 RESID 70 (E): CA 56.082 56.082 59.519 -3.437 RESID 70 (E): CB 26.601 26.601 29.665 -3.064 RESID 70 (E): H 8.932 8.932 8.599 0.333 RESID 71 (G): N 106.288 106.288 102.769 3.519 RESID 71 (G): CA 44.197 44.197 45.367 -1.169 RESID 71 (G): H 8.049 8.049 7.355 0.694 RESID 72 (T): N 119.521 119.521 118.132 1.389 RESID 72 (T): HA 4.106 4.106 4.370 -0.264 RESID 72 (T): CA 63.268 63.268 65.765 -2.497 RESID 72 (T): CB 65.029 65.029 69.550 -4.521 RESID 72 (T): H 7.943 7.943 7.694 0.249 RESID 73 (Q): N 122.305 122.305 119.890 2.415 RESID 73 (Q): HA 3.773 3.773 4.061 -0.288 RESID 73 (Q): CA 57.686 57.686 58.157 -0.471 RESID 73 (Q): CB 27.041 27.041 28.169 -1.128 RESID 73 (Q): H 8.472 8.472 8.487 -0.015 RESID 74 (K): N 117.470 117.470 117.078 0.392 RESID 74 (K): HA 4.045 4.045 4.217 -0.172 RESID 74 (K): CA 56.876 56.876 58.499 -1.623 RESID 74 (K): CB 28.951 28.951 31.972 -3.021 RESID 74 (K): H 7.769 7.769 8.147 -0.378 RESID 75 (L): N 121.770 121.770 118.724 3.046 RESID 75 (L): HA 4.066 4.066 4.330 -0.264 RESID 75 (L): CA 54.945 54.945 57.055 -2.110 RESID 75 (L): CB 38.549 38.549 41.372 -2.823 RESID 75 (L): H 7.670 7.670 7.231 0.439 RESID 76 (L): N 118.590 118.590 120.251 -1.661 RESID 76 (L): HA 4.111 4.111 4.334 -0.223 RESID 76 (L): CA 55.200 55.200 57.359 -2.159 RESID 76 (L): CB 38.446 38.446 41.639 -3.193 RESID 76 (L): H 7.985 7.985 7.807 0.178 RESID 77 (N): N 116.292 116.292 113.473 2.819 RESID 77 (N): HA 4.448 4.448 4.691 -0.243 RESID 77 (N): CA 53.609 53.609 54.327 -0.718 RESID 77 (N): CB 35.496 35.496 39.154 -3.658 RESID 77 (N): H 7.620 7.620 7.604 0.016 RESID 78 (K): N 124.328 124.328 117.938 6.390 RESID 78 (K): HA 4.092 4.092 4.515 -0.423 RESID 78 (K): CA 56.706 56.706 56.797 -0.091 RESID 78 (K): CB 28.745 28.745 33.130 -4.385 RESID 78 (K): H 7.939 7.939 7.862 0.077 RESID 79 (D): N 120.664 120.664 119.434 1.230 RESID 79 (D): HA 4.333 4.333 4.434 -0.101 RESID 79 (D): CA 52.584 52.584 56.596 -4.012 RESID 79 (D): CB 35.446 35.446 40.594 -5.148 RESID 79 (D): H 9.135 9.135 7.953 1.182 RESID 80 (L): N 122.863 122.863 114.008 8.855 RESID 80 (L): HA 4.065 4.065 4.540 -0.475 RESID 80 (L): CA 55.030 55.030 55.346 -0.316 RESID 80 (L): CB 37.735 37.735 40.345 -2.610 RESID 80 (L): H 8.397 8.397 7.687 0.710 RESID 81 (A): N 121.604 121.604 122.455 -0.851 RESID 81 (A): HA 4.027 4.027 4.018 0.010 RESID 81 (A): CA 52.448 52.448 54.983 -2.535 RESID 81 (A): CB 14.402 14.402 18.324 -3.922 RESID 81 (A): H 7.730 7.730 8.288 -0.558 RESID 82 (E): N 118.196 118.196 117.087 1.109 RESID 82 (E): HA 4.289 4.289 4.297 -0.008 RESID 82 (E): CA 55.821 55.821 58.116 -2.295 RESID 82 (E): CB 26.299 26.299 30.118 -3.819 RESID 82 (E): H 8.223 8.223 7.950 0.273 RESID 83 (L): N 121.033 121.033 122.225 -1.192 RESID 83 (L): HA 3.955 3.955 4.165 -0.210 RESID 83 (L): CA 55.624 55.624 57.690 -2.066 RESID 83 (L): CB 38.483 38.483 41.886 -3.403 RESID 83 (L): H 7.905 7.905 7.766 0.139 RESID 84 (I): N 119.483 119.483 118.141 1.342 RESID 84 (I): HA 3.560 3.560 3.566 -0.006 RESID 84 (I): CA 62.834 62.834 65.674 -2.841 RESID 84 (I): CB 34.702 34.702 37.307 -2.606 RESID 84 (I): H 8.534 8.534 8.392 0.142 RESID 85 (N): N 118.591 118.591 118.426 0.165 RESID 85 (N): HA 4.454 4.454 4.415 0.039 RESID 85 (N): CA 53.765 53.765 56.265 -2.500 RESID 85 (N): CB 35.462 35.462 38.344 -2.882 RESID 85 (N): H 8.154 8.154 7.901 0.253 RESID 86 (K): N 117.823 117.823 119.477 -1.654 RESID 86 (K): HA 4.097 4.097 4.136 -0.039 RESID 86 (K): CA 54.888 54.888 57.824 -2.936 RESID 86 (K): CB 28.268 28.268 32.276 -4.008 RESID 86 (K): H 8.533 8.533 7.784 0.749 RESID 87 (M): N 122.900 122.900 119.990 2.910 RESID 87 (M): HA 4.386 4.386 4.255 0.131 RESID 87 (M): CA 56.165 56.165 58.194 -2.029 RESID 87 (M): CB 29.519 29.519 32.531 -3.012 RESID 87 (M): H 8.739 8.739 7.777 0.962 RESID 88 (R): N 119.722 119.722 118.414 1.308 RESID 88 (R): HA 4.119 4.119 4.014 0.105 RESID 88 (R): CA 56.287 56.287 58.769 -2.482 RESID 88 (R): CB 26.511 26.511 29.729 -3.218 RESID 88 (R): H 8.291 8.291 7.803 0.488 RESID 89 (L): N 119.699 119.699 118.143 1.556 RESID 89 (L): HA 4.072 4.072 4.446 -0.374 RESID 89 (L): CA 54.821 54.821 55.581 -0.760 RESID 89 (L): CB 38.657 38.657 42.145 -3.488 RESID 89 (L): H 7.754 7.754 7.443 0.311 RESID 90 (A): N 122.323 122.323 122.738 -0.415 RESID 90 (A): HA 4.035 4.035 4.200 -0.165 RESID 90 (A): CA 52.219 52.219 54.358 -2.139 RESID 90 (A): CB 14.806 14.806 19.197 -4.391 RESID 90 (A): H 8.146 8.146 7.681 0.465 RESID 91 (Q): N 116.848 116.848 117.095 -0.247 RESID 91 (Q): HA 3.996 3.996 4.343 -0.347 RESID 91 (Q): CA 55.339 55.339 54.546 0.793 RESID 91 (Q): CB 26.112 26.112 28.305 -2.193 RESID 91 (Q): H 8.235 8.235 7.630 0.605 RESID 92 (Q): N 118.019 118.019 121.209 -3.190 RESID 92 (Q): HA 4.135 4.135 4.148 -0.013 RESID 92 (Q): CA 54.773 54.773 56.431 -1.658 RESID 92 (Q): CB 26.012 26.012 29.148 -3.136 RESID 92 (Q): H 8.045 8.045 7.491 0.554 RESID 93 (N): N 115.968 115.968 121.835 -5.867 RESID 93 (N): HA 4.807 4.807 4.859 -0.052 RESID 93 (N): CA 50.779 50.779 52.914 -2.135 RESID 93 (N): CB 35.656 35.656 37.981 -2.325 RESID 93 (N): H 7.823 7.823 8.851 -1.028 RESID 94 (A): N 123.239 123.239 124.454 -1.215 RESID 94 (A): HA 4.288 4.288 4.559 -0.271 RESID 94 (A): CA 51.725 51.725 51.629 0.096 RESID 94 (A): CB 16.092 16.092 20.825 -4.733 RESID 94 (A): H 7.645 7.645 7.787 -0.142 RESID 95 (V): N 111.959 111.959 119.733 -7.774 RESID 95 (V): HA 4.453 4.453 3.938 0.515 RESID 95 (V): CA 58.251 58.251 63.063 -4.812 RESID 95 (V): CB 28.512 28.512 32.009 -3.497 RESID 95 (V): H 7.891 7.891 8.538 -0.647 RESID 96 (T): N 113.698 113.698 115.327 -1.629 RESID 96 (T): HA 4.631 4.631 4.213 0.418 RESID 96 (T): CA 58.630 58.630 62.641 -4.011 RESID 96 (T): CB 68.174 68.174 69.932 -1.758 RESID 96 (T): H 7.773 7.773 7.496 0.277 RESID 98 (L): N 122.520 122.520 124.047 -1.527 RESID 98 (L): HA 4.509 4.509 4.016 0.493 RESID 98 (L): CA 51.924 51.924 57.197 -5.273 RESID 98 (L): CB 39.400 39.400 41.620 -2.220 RESID 98 (L): H 7.929 7.929 7.563 0.366 RESID 99 (S): N 116.908 116.908 113.831 3.077 RESID 99 (S): HA 4.063 4.063 4.050 0.013 RESID 99 (S): CA 57.959 57.959 60.995 -3.037 RESID 99 (S): CB 60.553 60.553 63.039 -2.486 RESID 99 (S): H 7.890 7.890 7.639 0.251 RESID 100 (E): N 120.438 120.438 119.649 0.789 RESID 100 (E): HA 4.048 4.048 4.124 -0.076 RESID 100 (E): CA 56.661 56.661 58.595 -1.934 RESID 100 (E): CB 26.074 26.074 29.478 -3.404 RESID 100 (E): H 8.483 8.483 8.138 0.345 RESID 101 (E): N 121.245 121.245 120.325 0.920 RESID 101 (E): HA 4.118 4.118 4.080 0.038 RESID 101 (E): CA 56.036 56.036 59.172 -3.136 RESID 101 (E): CB 26.068 26.068 29.358 -3.290 RESID 101 (E): H 8.265 8.265 8.023 0.242 RESID 102 (A): N 121.752 121.752 120.820 0.932 RESID 102 (A): HA 4.090 4.090 4.125 -0.035 RESID 102 (A): CA 52.069 52.069 54.269 -2.200 RESID 102 (A): CB 15.195 15.195 18.224 -3.029 RESID 102 (A): H 8.299 8.299 7.575 0.724 RESID 103 (K): N 119.164 119.164 118.534 0.630 RESID 103 (K): HA 3.776 3.776 3.906 -0.130 RESID 103 (K): CA 57.444 57.444 60.255 -2.812 RESID 103 (K): CB 29.058 29.058 32.412 -3.354 RESID 103 (K): H 8.162 8.162 8.032 0.130 RESID 104 (R): N 119.658 119.658 116.736 2.922 RESID 104 (R): HA 3.938 3.938 4.117 -0.179 RESID 104 (R): CA 56.860 56.860 58.667 -1.807 RESID 104 (R): CB 26.574 26.574 29.473 -2.899 RESID 104 (R): H 8.124 8.124 8.038 0.086 RESID 105 (Q): N 118.041 118.041 117.447 0.594 RESID 105 (Q): HA 4.119 4.119 4.185 -0.066 RESID 105 (Q): CA 56.087 56.087 57.116 -1.029 RESID 105 (Q): CB 25.114 25.114 28.179 -3.065 RESID 105 (Q): H 8.239 8.239 7.722 0.517 RESID 106 (M): N 120.652 120.652 118.614 2.038 RESID 106 (M): HA 3.874 3.874 4.495 -0.621 RESID 106 (M): CA 56.806 56.806 57.704 -0.898 RESID 106 (M): CB 29.684 29.684 33.599 -3.915 RESID 106 (M): H 8.018 8.018 7.382 0.636 RESID 107 (L): N 121.392 121.392 120.403 0.989 RESID 107 (L): HA 3.975 3.975 4.119 -0.144 RESID 107 (L): CA 55.240 55.240 57.580 -2.340 RESID 107 (L): CB 37.729 37.729 41.747 -4.018 RESID 107 (L): H 8.347 8.347 7.710 0.637 RESID 108 (T): N 118.592 118.592 114.521 4.071 RESID 108 (T): HA 4.001 4.001 4.048 -0.047 RESID 108 (T): CA 63.629 63.629 65.703 -2.074 RESID 108 (T): CB 65.560 65.560 68.853 -3.293 RESID 108 (T): H 8.554 8.554 7.732 0.822 RESID 109 (A): N 123.471 123.471 122.550 0.921 RESID 109 (A): HA 4.248 4.248 4.527 -0.279 RESID 109 (A): CA 51.865 51.865 53.660 -1.795 RESID 109 (A): CB 15.003 15.003 19.364 -4.361 RESID 109 (A): H 7.931 7.931 7.539 0.392 RESID 110 (S): N 116.087 116.087 116.235 -0.148 RESID 110 (S): HA 4.048 4.048 4.062 -0.014 RESID 110 (S): CA 59.406 59.406 61.892 -2.486 RESID 110 (S): CB 59.468 59.468 62.347 -2.879 RESID 110 (S): H 8.362 8.362 7.664 0.698 RESID 111 (H): N 123.445 123.445 121.178 2.267 RESID 111 (H): HA 4.256 4.256 4.178 0.078 RESID 111 (H): CA 57.122 57.122 58.853 -1.732 RESID 111 (H): CB 26.863 26.863 29.806 -2.943 RESID 111 (H): H 8.022 8.022 7.739 0.283 RESID 112 (T): N 115.601 115.601 115.704 -0.103 RESID 112 (T): HA 3.674 3.674 3.863 -0.189 RESID 112 (T): CA 63.525 63.525 66.677 -3.152 RESID 112 (T): CB 66.081 66.081 68.364 -2.283 RESID 112 (T): H 8.185 8.185 7.554 0.631 RESID 113 (L): N 119.695 119.695 118.952 0.743 RESID 113 (L): HA 4.258 4.258 4.136 0.122 RESID 113 (L): CA 55.454 55.454 57.405 -1.951 RESID 113 (L): CB 39.351 39.351 41.615 -2.264 RESID 113 (L): H 7.129 7.129 7.771 -0.642 RESID 114 (A): N 119.562 119.562 118.984 0.578 RESID 114 (A): HA 3.835 3.835 4.293 -0.458 RESID 114 (A): CA 52.446 52.446 53.496 -1.050 RESID 114 (A): CB 15.110 15.110 19.616 -4.506 RESID 114 (A): H 7.474 7.474 7.649 -0.175 RESID 115 (V): N 120.076 120.076 118.278 1.798 RESID 115 (V): HA 3.420 3.420 3.536 -0.116 RESID 115 (V): CA 63.466 63.466 66.539 -3.073 RESID 115 (V): CB 28.592 28.592 30.855 -2.263 RESID 115 (V): H 8.088 8.088 8.424 -0.336 RESID 116 (D): N 120.644 120.644 118.785 1.859 RESID 116 (D): HA 4.535 4.535 4.627 -0.092 RESID 116 (D): CA 54.112 54.112 56.117 -2.005 RESID 116 (D): CB 35.328 35.328 41.114 -5.786 RESID 116 (D): H 8.538 8.538 7.957 0.581 RESID 117 (A): N 124.024 124.024 120.839 3.185 RESID 117 (A): HA 3.957 3.957 4.427 -0.470 RESID 117 (A): CA 52.394 52.394 52.320 0.074 RESID 117 (A): CB 15.116 15.116 18.732 -3.616 RESID 117 (A): H 8.441 8.441 7.688 0.753 RESID 118 (K): N 118.777 118.777 118.039 0.738 RESID 118 (K): HA 3.932 3.932 4.465 -0.533 RESID 118 (K): CA 56.394 56.394 57.989 -1.595 RESID 118 (K): CB 28.451 28.451 33.916 -5.465 RESID 118 (K): H 7.633 7.633 7.797 -0.164 RESID 119 (N): N 119.142 119.142 119.926 -0.784 RESID 119 (N): HA 4.533 4.533 4.467 0.066 RESID 119 (N): CA 52.995 52.995 55.727 -2.732 RESID 119 (N): CB 34.084 34.084 38.127 -4.043 RESID 119 (N): H 8.224 8.224 8.125 0.099 RESID 120 (L): N 123.090 123.090 119.883 3.207 RESID 120 (L): HA 4.117 4.117 4.357 -0.240 RESID 120 (L): CA 55.325 55.325 56.441 -1.116 RESID 120 (L): CB 37.463 37.463 41.282 -3.819 RESID 120 (L): H 8.112 8.112 7.689 0.423 RESID 121 (L): N 120.452 120.452 121.328 -0.876 RESID 121 (L): HA 3.835 3.835 4.005 -0.170 RESID 121 (L): CA 55.202 55.202 57.935 -2.733 RESID 121 (L): CB 38.602 38.602 41.453 -2.851 RESID 121 (L): H 7.838 7.838 7.734 0.104 RESID 122 (D): N 117.456 117.456 117.685 -0.229 RESID 122 (D): HA 4.371 4.371 4.319 0.052 RESID 122 (D): CA 54.605 54.605 56.934 -2.329 RESID 122 (D): CB 37.188 37.188 40.744 -3.556 RESID 122 (D): H 8.255 8.255 7.756 0.499 RESID 123 (A): N 122.347 122.347 122.296 0.051 RESID 123 (A): HA 4.172 4.172 4.181 -0.009 RESID 123 (A): CA 52.081 52.081 54.900 -2.819 RESID 123 (A): CB 15.170 15.170 18.446 -3.276 RESID 123 (A): H 7.954 7.954 7.273 0.681 RESID 124 (V): N 121.576 121.576 118.780 2.796 RESID 124 (V): HA 3.512 3.512 3.715 -0.203 RESID 124 (V): CA 64.113 64.113 65.182 -1.069 RESID 124 (V): CB 28.266 28.266 31.217 -2.951 RESID 124 (V): H 8.626 8.626 7.976 0.650 RESID 125 (D): N 121.207 121.207 119.317 1.890 RESID 125 (D): HA 4.315 4.315 4.375 -0.060 RESID 125 (D): CA 54.782 54.782 56.987 -2.205 RESID 125 (D): CB 36.847 36.847 40.919 -4.072 RESID 125 (D): H 9.157 9.157 7.947 1.210 RESID 126 (Q): N 117.824 117.824 115.500 2.324 RESID 126 (Q): HA 4.059 4.059 4.523 -0.464 RESID 126 (Q): CA 55.444 55.444 54.897 0.547 RESID 126 (Q): CB 25.930 25.930 29.021 -3.091 RESID 126 (Q): H 8.124 8.124 7.570 0.554 RESID 127 (A): N 122.709 122.709 123.098 -0.389 RESID 127 (A): HA 4.160 4.160 4.391 -0.231 RESID 127 (A): CA 52.033 52.033 53.717 -1.683 RESID 127 (A): CB 17.106 17.106 19.312 -2.206 RESID 127 (A): H 7.950 7.950 8.034 -0.084 RESID 128 (K): N 117.083 117.083 119.411 -2.328 RESID 128 (K): HA 3.823 3.823 4.081 -0.258 RESID 128 (K): CA 56.968 56.968 58.612 -1.644 RESID 128 (K): CB 29.792 29.792 32.543 -2.751 RESID 128 (K): H 8.412 8.412 8.244 0.168 RESID 129 (V): N 119.512 119.512 117.548 1.964 RESID 129 (V): HA 3.763 3.763 3.822 -0.059 RESID 129 (V): CA 63.073 63.073 65.614 -2.541 RESID 129 (V): CB 28.644 28.644 31.791 -3.147 RESID 129 (V): H 7.685 7.685 7.865 -0.180 RESID 130 (L): N 120.658 120.658 120.399 0.259 RESID 130 (L): HA 4.101 4.101 4.105 -0.004 RESID 130 (L): CA 54.457 54.457 57.442 -2.985 RESID 130 (L): CB 38.802 38.802 40.217 -1.415 RESID 130 (L): H 7.795 7.795 8.007 -0.212 RESID 131 (A): N 120.271 120.271 119.826 0.445 RESID 131 (A): HA 4.237 4.237 4.293 -0.056 RESID 131 (A): CA 50.207 50.207 53.731 -3.524 RESID 131 (A): CB 16.125 16.125 19.356 -3.231 RESID 131 (A): H 8.018 8.018 7.447 0.571 RESID 132 (N): N 115.024 115.024 116.665 -1.641 RESID 132 (N): HA 4.612 4.612 4.967 -0.355 RESID 132 (N): CA 51.078 51.078 52.799 -1.721 RESID 132 (N): CB 35.462 35.462 39.524 -4.062 RESID 132 (N): H 7.831 7.831 7.816 0.015 RESID 133 (L): N 119.337 119.337 115.692 3.645 RESID 133 (L): HA 4.341 4.341 4.425 -0.084 RESID 133 (L): CA 52.302 52.302 56.228 -3.926 RESID 133 (L): CB 39.555 39.555 41.991 -2.436 RESID 133 (L): H 7.927 7.927 7.410 0.517 RESID 134 (A): N 123.399 123.399 122.329 1.070 RESID 134 (A): HA 4.318 4.318 4.226 0.092 RESID 134 (A): CA 49.341 49.341 52.373 -3.032 RESID 134 (A): CB 16.455 16.455 18.903 -2.448 RESID 134 (A): H 7.798 7.798 7.922 -0.124 N HA C CA CB H RESID 3 (L): 6.927 -0.448 ----- -3.423 -3.110 0.211 RESID 4 (D): 0.327 -0.188 ----- -2.155 -2.791 0.241 RESID 5 (R): 6.535 0.131 ----- -4.989 -0.310 0.357 RESID 6 (T): 5.969 -0.551 ----- -0.818 -3.241 0.149 RESID 7 (D): 2.050 -0.141 ----- -3.170 -4.061 0.433 RESID 8 (D): -0.137 -0.115 ----- -3.301 -2.547 -0.629 RESID 9 (L): 5.285 -0.587 ----- -0.383 -2.708 -0.114 RESID 10 (V): 0.580 -0.266 ----- -1.499 -4.511 0.376 RESID 11 (Y): 0.110 -0.487 ----- -1.235 -2.969 0.215 RESID 12 (L): 0.377 0.183 ----- -1.048 -1.567 -0.036 RESID 13 (N): -0.495 -0.140 ----- -2.750 -3.610 0.898 RESID 14 (V): 3.611 -0.188 ----- -0.773 -2.615 1.110 RESID 15 (M): -4.150 0.308 ----- -6.221 -2.927 0.919 RESID 16 (E): 2.512 0.193 ----- -2.897 -2.722 -0.088 RESID 17 (L): 0.998 -0.025 ----- -2.710 -3.452 0.453 RESID 18 (V): 1.194 -0.308 ----- -1.536 -2.304 0.305 RESID 19 (R): -0.051 -0.249 ----- -1.153 -3.015 0.171 RESID 20 (A): -0.831 0.065 ----- -2.952 -3.167 0.075 RESID 21 (V): 0.520 -0.246 ----- -0.755 -2.965 0.587 RESID 22 (L): 1.806 0.129 ----- -2.275 -3.419 0.533 RESID 23 (E): -0.099 0.126 ----- -3.576 -3.390 0.226 RESID 24 (L): 3.290 -0.110 ----- -2.083 -3.011 0.168 RESID 25 (K): -2.136 -0.031 ----- -2.694 -3.375 0.490 RESID 26 (N): -1.635 0.104 ----- -3.549 -3.000 0.051 RESID 27 (E): -0.313 -0.015 ----- -1.438 -2.371 0.030 RESID 28 (L): -1.322 0.289 ----- -1.583 -3.467 0.368 RESID 29 (S): -1.282 -0.313 ----- -0.289 -2.507 0.174 RESID 30 (Q): -1.019 -0.111 ----- -4.142 -4.209 -0.504 RESID 31 (L): 0.718 -0.290 ----- -1.585 -2.794 -0.723 RESID 32 (P): ----- 0.172 ----- -3.171 -3.445 ----- RESID 33 (P): ----- 0.099 ----- -4.783 -3.144 ----- RESID 34 (E): 1.367 -0.456 ----- -0.345 -3.364 1.048 RESID 35 (G): -0.728 ----- ----- -2.403 ----- 0.788 RESID 36 (Y): -2.373 -0.030 ----- -3.337 -3.506 0.598 RESID 37 (V): -2.678 -0.049 ----- -2.219 -2.381 -0.475 RESID 38 (V): 2.073 -0.270 ----- -2.671 -3.216 -0.307 RESID 39 (V): -3.688 0.145 ----- -3.177 -3.313 -0.260 RESID 40 (V): 1.068 -0.182 ----- -1.551 -2.221 0.124 RESID 41 (K): 1.817 -0.038 ----- -2.937 -3.345 0.724 RESID 42 (N): 1.204 0.107 ----- -2.226 -3.403 0.122 RESID 43 (V): 5.345 -0.518 ----- -0.197 -3.693 0.289 RESID 44 (G): 0.810 ----- ----- -0.604 ----- 1.069 RESID 45 (L): 2.110 -0.278 ----- -1.132 -3.789 0.453 RESID 46 (T): 1.780 -0.264 ----- -2.374 -3.400 0.399 RESID 47 (L): 5.835 -0.387 ----- -2.447 -2.743 0.874 RESID 48 (R): 1.944 -0.196 ----- -1.787 -3.279 0.233 RESID 49 (K): 2.605 -0.297 ----- -0.940 -3.227 0.047 RESID 50 (L): 0.867 -0.240 ----- -2.409 -3.371 0.749 RESID 51 (I): 0.354 -0.698 ----- -3.067 -4.315 1.043 RESID 52 (G): 0.263 ----- ----- -2.041 ----- 0.373 RESID 53 (S): 0.170 -0.066 ----- -2.600 -4.124 0.367 RESID 54 (V): 3.240 -0.261 ----- -1.611 -3.188 0.447 RESID 55 (D): 3.271 -0.026 ----- -2.058 -4.097 0.820 RESID 56 (D): -4.540 -0.063 ----- -2.948 -3.095 0.028 RESID 57 (L): 1.910 -0.286 ----- -0.618 -0.406 -0.247 RESID 58 (L): -4.892 -0.251 ----- -3.425 -2.513 0.389 RESID 59 (P): ----- -0.041 ----- -1.194 -2.724 ----- RESID 60 (S): -3.924 -0.131 ----- -0.431 -2.351 0.242 RESID 61 (L): 0.587 -0.069 ----- -2.762 -4.500 0.663 RESID 62 (P): ----- -0.578 ----- -0.995 -4.440 ----- RESID 63 (S): ----- -0.015 ----- -2.566 -2.883 -0.534 RESID 64 (S): 0.503 -0.239 ----- -1.328 -3.530 0.500 RESID 65 (S): -0.444 -0.007 ----- -2.348 -2.756 -0.497 RESID 66 (R): -3.014 -0.284 ----- -2.970 -3.338 0.077 RESID 67 (T): 1.689 -0.054 ----- -2.650 -2.586 -0.498 RESID 68 (E): 1.249 -0.017 ----- -2.652 -2.907 0.257 RESID 69 (I): 0.526 -0.225 ----- -3.078 -3.201 0.266 RESID 70 (E): 1.160 0.511 ----- -3.437 -3.064 0.333 RESID 71 (G): 3.519 ----- ----- -1.169 ----- 0.694 RESID 72 (T): 1.389 -0.264 ----- -2.497 -4.521 0.249 RESID 73 (Q): 2.415 -0.288 ----- -0.471 -1.128 -0.015 RESID 74 (K): 0.392 -0.172 ----- -1.623 -3.021 -0.378 RESID 75 (L): 3.046 -0.264 ----- -2.110 -2.823 0.439 RESID 76 (L): -1.661 -0.223 ----- -2.159 -3.193 0.178 RESID 77 (N): 2.819 -0.243 ----- -0.718 -3.658 0.016 RESID 78 (K): 6.390 -0.423 ----- -0.091 -4.385 0.077 RESID 79 (D): 1.230 -0.101 ----- -4.012 -5.148 1.182 RESID 80 (L): 8.855 -0.475 ----- -0.316 -2.610 0.710 RESID 81 (A): -0.851 0.010 ----- -2.535 -3.922 -0.558 RESID 82 (E): 1.109 -0.008 ----- -2.295 -3.819 0.273 RESID 83 (L): -1.192 -0.210 ----- -2.066 -3.403 0.139 RESID 84 (I): 1.342 -0.006 ----- -2.841 -2.606 0.142 RESID 85 (N): 0.165 0.039 ----- -2.500 -2.882 0.253 RESID 86 (K): -1.654 -0.039 ----- -2.936 -4.008 0.749 RESID 87 (M): 2.910 0.131 ----- -2.029 -3.012 0.962 RESID 88 (R): 1.308 0.105 ----- -2.482 -3.218 0.488 RESID 89 (L): 1.556 -0.374 ----- -0.760 -3.488 0.311 RESID 90 (A): -0.415 -0.165 ----- -2.139 -4.391 0.465 RESID 91 (Q): -0.247 -0.347 ----- 0.793 -2.193 0.605 RESID 92 (Q): -3.190 -0.013 ----- -1.658 -3.136 0.554 RESID 93 (N): -5.867 -0.052 ----- -2.135 -2.325 -1.028 RESID 94 (A): -1.215 -0.271 ----- 0.096 -4.733 -0.142 RESID 95 (V): -7.774 0.515 ----- -4.812 -3.497 -0.647 RESID 96 (T): -1.629 0.418 ----- -4.011 -1.758 0.277 RESID 98 (L): -1.527 0.493 ----- -5.273 -2.220 0.366 RESID 99 (S): 3.077 0.013 ----- -3.037 -2.486 0.251 RESID 100 (E): 0.789 -0.076 ----- -1.934 -3.404 0.345 RESID 101 (E): 0.920 0.038 ----- -3.136 -3.290 0.242 RESID 102 (A): 0.932 -0.035 ----- -2.200 -3.029 0.724 RESID 103 (K): 0.630 -0.130 ----- -2.812 -3.354 0.130 RESID 104 (R): 2.922 -0.179 ----- -1.807 -2.899 0.086 RESID 105 (Q): 0.594 -0.066 ----- -1.029 -3.065 0.517 RESID 106 (M): 2.038 -0.621 ----- -0.898 -3.915 0.636 RESID 107 (L): 0.989 -0.144 ----- -2.340 -4.018 0.637 RESID 108 (T): 4.071 -0.047 ----- -2.074 -3.293 0.822 RESID 109 (A): 0.921 -0.279 ----- -1.795 -4.361 0.392 RESID 110 (S): -0.148 -0.014 ----- -2.486 -2.879 0.698 RESID 111 (H): 2.267 0.078 ----- -1.732 -2.943 0.283 RESID 112 (T): -0.103 -0.189 ----- -3.152 -2.283 0.631 RESID 113 (L): 0.743 0.122 ----- -1.951 -2.264 -0.642 RESID 114 (A): 0.578 -0.458 ----- -1.050 -4.506 -0.175 RESID 115 (V): 1.798 -0.116 ----- -3.073 -2.263 -0.336 RESID 116 (D): 1.859 -0.092 ----- -2.005 -5.786 0.581 RESID 117 (A): 3.185 -0.470 ----- 0.074 -3.616 0.753 RESID 118 (K): 0.738 -0.533 ----- -1.595 -5.465 -0.164 RESID 119 (N): -0.784 0.066 ----- -2.732 -4.043 0.099 RESID 120 (L): 3.207 -0.240 ----- -1.116 -3.819 0.423 RESID 121 (L): -0.876 -0.170 ----- -2.733 -2.851 0.104 RESID 122 (D): -0.229 0.052 ----- -2.329 -3.556 0.499 RESID 123 (A): 0.051 -0.009 ----- -2.819 -3.276 0.681 RESID 124 (V): 2.796 -0.203 ----- -1.069 -2.951 0.650 RESID 125 (D): 1.890 -0.060 ----- -2.205 -4.072 1.210 RESID 126 (Q): 2.324 -0.464 ----- 0.547 -3.091 0.554 RESID 127 (A): -0.389 -0.231 ----- -1.683 -2.206 -0.084 RESID 128 (K): -2.328 -0.258 ----- -1.644 -2.751 0.168 RESID 129 (V): 1.964 -0.059 ----- -2.541 -3.147 -0.180 RESID 130 (L): 0.259 -0.004 ----- -2.985 -1.415 -0.212 RESID 131 (A): 0.445 -0.056 ----- -3.524 -3.231 0.571 RESID 132 (N): -1.641 -0.355 ----- -1.721 -4.062 0.015 RESID 133 (L): 3.645 -0.084 ----- -3.926 -2.436 0.517 RESID 134 (A): 1.070 0.092 ----- -3.032 -2.448 -0.124 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 127 Average Difference: -0.759 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 136 Average Difference: 0.125 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.467 ppm Count: 132 Average Difference: 2.166 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 3.296 ppm Count: 128 Average Difference: 3.189 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 128 Average Difference: -0.269 +/- 0.434 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 121.322 -3.691 RESID 2 (N): HA 4.616 4.616 4.894 -0.278 RESID 2 (N): CA 50.034 50.034 53.414 -3.380 RESID 2 (N): CB 35.343 35.343 38.344 -3.002 RESID 2 (N): H 8.308 8.308 8.689 -0.381 RESID 3 (L): N 122.294 122.294 118.842 3.452 RESID 3 (L): HA 4.243 4.243 4.848 -0.605 RESID 3 (L): CA 51.936 51.936 54.058 -2.122 RESID 3 (L): CB 39.287 39.287 42.393 -3.106 RESID 3 (L): H 7.915 7.915 7.992 -0.077 RESID 4 (D): N 121.420 121.420 119.534 1.886 RESID 4 (D): HA 4.475 4.475 4.647 -0.172 RESID 4 (D): CA 51.150 51.150 54.348 -3.198 RESID 4 (D): CB 37.933 37.933 41.449 -3.516 RESID 4 (D): H 8.397 8.397 7.960 0.437 RESID 5 (R): N 122.334 122.334 117.805 4.529 RESID 5 (R): HA 4.228 4.228 4.051 0.177 RESID 5 (R): CA 51.530 51.530 56.780 -5.250 RESID 5 (R): CB 27.182 27.182 28.449 -1.267 RESID 5 (R): H 8.471 8.471 8.662 -0.191 RESID 6 (T): N 116.759 116.759 114.590 2.169 RESID 6 (T): HA 3.835 3.835 4.620 -0.785 RESID 6 (T): CA 62.418 62.418 61.834 0.584 RESID 6 (T): CB 65.684 65.684 70.480 -4.796 RESID 6 (T): H 8.228 8.228 7.652 0.576 RESID 7 (D): N 120.457 120.457 121.866 -1.409 RESID 7 (D): HA 4.553 4.553 4.676 -0.123 RESID 7 (D): CA 51.185 51.185 55.166 -3.981 RESID 7 (D): CB 37.478 37.478 42.632 -5.154 RESID 7 (D): H 8.555 8.555 8.637 -0.082 RESID 8 (D): N 118.958 118.958 119.114 -0.156 RESID 8 (D): HA 4.628 4.628 4.635 -0.007 RESID 8 (D): CA 49.884 49.884 53.683 -3.799 RESID 8 (D): CB 38.699 38.699 38.864 -0.165 RESID 8 (D): H 7.392 7.392 8.327 -0.935 RESID 9 (L): N 125.523 125.523 115.108 10.415 RESID 9 (L): HA 4.092 4.092 4.751 -0.659 RESID 9 (L): CA 54.660 54.660 56.306 -1.646 RESID 9 (L): CB 38.837 38.837 42.539 -3.702 RESID 9 (L): H 8.281 8.281 7.448 0.833 RESID 10 (V): N 119.407 119.407 120.622 -1.215 RESID 10 (V): HA 3.628 3.628 3.706 -0.078 RESID 10 (V): CA 63.749 63.749 65.587 -1.838 RESID 10 (V): CB 27.961 27.961 31.740 -3.779 RESID 10 (V): H 7.782 7.782 8.188 -0.406 RESID 11 (Y): N 119.726 119.726 117.052 2.674 RESID 11 (Y): HA 3.833 3.833 4.321 -0.488 RESID 11 (Y): CA 58.909 58.909 60.026 -1.117 RESID 11 (Y): CB 35.533 35.533 38.058 -2.525 RESID 11 (Y): H 7.886 7.886 8.156 -0.270 RESID 12 (L): N 118.175 118.175 119.546 -1.371 RESID 12 (L): HA 3.760 3.760 3.485 0.275 RESID 12 (L): CA 55.180 55.180 56.934 -1.754 RESID 12 (L): CB 38.927 38.927 41.673 -2.746 RESID 12 (L): H 8.324 8.324 7.751 0.573 RESID 13 (N): N 117.097 117.097 118.058 -0.961 RESID 13 (N): HA 4.527 4.527 4.571 -0.044 RESID 13 (N): CA 52.950 52.950 55.687 -2.736 RESID 13 (N): CB 35.906 35.906 38.809 -2.902 RESID 13 (N): H 8.193 8.193 7.764 0.429 RESID 14 (V): N 123.078 123.078 121.260 1.818 RESID 14 (V): HA 3.480 3.480 3.652 -0.172 RESID 14 (V): CA 65.015 65.015 66.160 -1.145 RESID 14 (V): CB 28.303 28.303 31.299 -2.996 RESID 14 (V): H 8.757 8.757 7.897 0.860 RESID 15 (M): N 116.703 116.703 118.880 -2.177 RESID 15 (M): HA 4.231 4.231 3.949 0.282 RESID 15 (M): CA 53.872 53.872 59.414 -5.542 RESID 15 (M): CB 29.138 29.138 32.145 -3.007 RESID 15 (M): H 8.269 8.269 7.536 0.733 RESID 16 (E): N 120.646 120.646 118.749 1.897 RESID 16 (E): HA 4.117 4.117 4.023 0.094 RESID 16 (E): CA 56.211 56.211 58.713 -2.502 RESID 16 (E): CB 26.381 26.381 28.920 -2.539 RESID 16 (E): H 8.063 8.063 7.816 0.247 RESID 17 (L): N 122.872 122.872 122.811 0.061 RESID 17 (L): HA 4.120 4.120 4.128 -0.008 RESID 17 (L): CA 55.203 55.203 57.801 -2.598 RESID 17 (L): CB 38.680 38.680 42.121 -3.441 RESID 17 (L): H 7.907 7.907 7.503 0.404 RESID 18 (V): N 119.138 119.138 117.677 1.461 RESID 18 (V): HA 3.346 3.346 3.680 -0.334 RESID 18 (V): CA 64.344 64.344 66.109 -1.765 RESID 18 (V): CB 28.696 28.696 31.532 -2.836 RESID 18 (V): H 8.691 8.691 8.310 0.381 RESID 19 (R): N 119.083 119.083 118.834 0.249 RESID 19 (R): HA 3.946 3.946 4.206 -0.260 RESID 19 (R): CA 56.997 56.997 58.095 -1.098 RESID 19 (R): CB 26.827 26.827 30.034 -3.207 RESID 19 (R): H 8.109 8.109 7.344 0.765 RESID 20 (A): N 121.844 121.844 122.295 -0.451 RESID 20 (A): HA 4.161 4.161 4.129 0.032 RESID 20 (A): CA 52.099 52.099 55.011 -2.912 RESID 20 (A): CB 15.068 15.068 18.268 -3.200 RESID 20 (A): H 8.101 8.101 8.238 -0.137 RESID 21 (V): N 117.623 117.623 117.015 0.608 RESID 21 (V): HA 3.632 3.632 3.891 -0.259 RESID 21 (V): CA 63.618 63.618 64.295 -0.677 RESID 21 (V): CB 28.548 28.548 32.090 -3.542 RESID 21 (V): H 8.313 8.313 7.526 0.787 RESID 22 (L): N 122.709 122.709 119.552 3.157 RESID 22 (L): HA 4.074 4.074 4.268 -0.194 RESID 22 (L): CA 55.019 55.019 57.157 -2.139 RESID 22 (L): CB 38.302 38.302 42.218 -3.916 RESID 22 (L): H 8.346 8.346 7.678 0.668 RESID 23 (E): N 119.283 119.283 119.035 0.248 RESID 23 (E): HA 4.124 4.124 4.107 0.017 RESID 23 (E): CA 55.981 55.981 58.418 -2.437 RESID 23 (E): CB 26.182 26.182 29.131 -2.949 RESID 23 (E): H 8.069 8.069 8.012 0.057 RESID 24 (L): N 120.064 120.064 115.036 5.028 RESID 24 (L): HA 3.980 3.980 4.507 -0.527 RESID 24 (L): CA 55.463 55.463 56.744 -1.281 RESID 24 (L): CB 38.323 38.323 41.579 -3.256 RESID 24 (L): H 7.609 7.609 7.256 0.353 RESID 25 (K): N 116.908 116.908 117.485 -0.577 RESID 25 (K): HA 3.818 3.818 3.993 -0.175 RESID 25 (K): CA 56.786 56.786 59.030 -2.244 RESID 25 (K): CB 28.943 28.943 32.359 -3.416 RESID 25 (K): H 7.857 7.857 7.347 0.510 RESID 26 (N): N 116.447 116.447 118.684 -2.237 RESID 26 (N): HA 4.536 4.536 4.609 -0.073 RESID 26 (N): CA 52.176 52.176 55.573 -3.397 RESID 26 (N): CB 35.530 35.530 38.697 -3.167 RESID 26 (N): H 7.961 7.961 7.857 0.104 RESID 27 (E): N 118.235 118.235 120.598 -2.363 RESID 27 (E): HA 4.380 4.380 4.209 0.171 RESID 27 (E): CA 54.473 54.473 57.730 -3.257 RESID 27 (E): CB 26.635 26.635 29.415 -2.780 RESID 27 (E): H 8.197 8.197 7.813 0.384 RESID 28 (L): N 119.309 119.309 120.554 -1.245 RESID 28 (L): HA 3.983 3.983 3.960 0.023 RESID 28 (L): CA 55.210 55.210 57.671 -2.461 RESID 28 (L): CB 38.680 38.680 41.986 -3.306 RESID 28 (L): H 8.056 8.056 7.422 0.634 RESID 29 (S): N 111.270 111.270 110.322 0.948 RESID 29 (S): HA 4.258 4.258 4.607 -0.349 RESID 29 (S): CA 57.830 57.830 58.297 -0.467 RESID 29 (S): CB 60.019 60.019 62.303 -2.284 RESID 29 (S): H 8.075 8.075 7.698 0.377 RESID 30 (Q): N 117.929 117.929 120.145 -2.216 RESID 30 (Q): HA 4.539 4.539 4.535 0.004 RESID 30 (Q): CA 52.480 52.480 56.665 -4.185 RESID 30 (Q): CB 27.102 27.102 31.523 -4.421 RESID 30 (Q): H 7.795 7.795 8.111 -0.316 RESID 31 (L): N 122.454 122.454 121.567 0.887 RESID 31 (L): HA 4.664 4.664 4.927 -0.263 RESID 31 (L): CA 50.165 50.165 52.020 -1.855 RESID 31 (L): CB 38.701 38.701 42.228 -3.527 RESID 31 (L): H 7.644 7.644 7.966 -0.322 RESID 32 (P): HA 4.862 4.862 4.548 0.314 RESID 32 (P): CA 58.335 58.335 61.405 -3.070 RESID 32 (P): CB 27.508 27.508 31.022 -3.514 RESID 33 (P): HA 4.500 4.500 4.119 0.381 RESID 33 (P): CA 59.699 59.699 64.964 -5.265 RESID 33 (P): CB 28.911 28.911 31.937 -3.026 RESID 34 (E): N 116.183 116.183 117.518 -1.335 RESID 34 (E): HA 4.029 4.029 4.118 -0.089 RESID 34 (E): CA 55.817 55.817 57.852 -2.035 RESID 34 (E): CB 25.254 25.254 28.770 -3.516 RESID 34 (E): H 9.120 9.120 8.471 0.649 RESID 35 (G): N 107.066 107.066 106.618 0.448 RESID 35 (G): CA 42.921 42.921 45.907 -2.986 RESID 35 (G): H 8.314 8.314 7.265 1.049 RESID 36 (Y): N 119.346 119.346 122.280 -2.934 RESID 36 (Y): HA 4.303 4.303 4.218 0.085 RESID 36 (Y): CA 55.672 55.672 58.980 -3.308 RESID 36 (Y): CB 34.367 34.367 37.454 -3.087 RESID 36 (Y): H 7.781 7.781 7.137 0.644 RESID 37 (V): N 116.348 116.348 118.378 -2.030 RESID 37 (V): HA 3.827 3.827 3.842 -0.015 RESID 37 (V): CA 62.520 62.520 65.426 -2.906 RESID 37 (V): CB 28.643 28.643 31.448 -2.805 RESID 37 (V): H 7.378 7.378 7.498 -0.120 RESID 38 (V): N 119.494 119.494 115.934 3.560 RESID 38 (V): HA 3.666 3.666 4.039 -0.373 RESID 38 (V): CA 62.989 62.989 63.892 -0.903 RESID 38 (V): CB 28.817 28.817 32.022 -3.205 RESID 38 (V): H 7.200 7.200 7.800 -0.600 RESID 39 (V): N 117.094 117.094 121.212 -4.118 RESID 39 (V): HA 3.965 3.965 3.898 0.067 RESID 39 (V): CA 62.333 62.333 65.184 -2.851 RESID 39 (V): CB 28.518 28.518 31.543 -3.025 RESID 39 (V): H 7.163 7.163 7.598 -0.435 RESID 40 (V): N 119.702 119.702 120.011 -0.309 RESID 40 (V): HA 3.534 3.534 3.571 -0.037 RESID 40 (V): CA 63.920 63.920 67.068 -3.148 RESID 40 (V): CB 28.382 28.382 30.797 -2.415 RESID 40 (V): H 7.949 7.949 8.770 -0.821 RESID 41 (K): N 122.322 122.322 119.933 2.389 RESID 41 (K): HA 4.047 4.047 4.063 -0.016 RESID 41 (K): CA 56.827 56.827 59.799 -2.972 RESID 41 (K): CB 29.100 29.100 32.141 -3.041 RESID 41 (K): H 8.244 8.244 8.351 -0.107 RESID 42 (N): N 118.585 118.585 116.832 1.753 RESID 42 (N): HA 4.574 4.574 4.533 0.041 RESID 42 (N): CA 53.248 53.248 55.663 -2.415 RESID 42 (N): CB 34.435 34.435 38.121 -3.686 RESID 42 (N): H 7.982 7.982 7.710 0.272 RESID 43 (V): N 122.328 122.328 118.475 3.853 RESID 43 (V): HA 3.524 3.524 3.940 -0.416 RESID 43 (V): CA 64.049 64.049 65.581 -1.532 RESID 43 (V): CB 28.236 28.236 31.984 -3.748 RESID 43 (V): H 8.213 8.213 8.284 -0.071 RESID 44 (G): N 106.414 106.414 106.105 0.309 RESID 44 (G): CA 44.807 44.807 45.643 -0.836 RESID 44 (G): H 8.349 8.349 7.571 0.778 RESID 45 (L): N 123.430 123.430 120.566 2.864 RESID 45 (L): HA 4.131 4.131 4.302 -0.171 RESID 45 (L): CA 54.728 54.728 56.908 -2.180 RESID 45 (L): CB 38.718 38.718 42.097 -3.380 RESID 45 (L): H 8.203 8.203 7.961 0.242 RESID 46 (T): N 117.096 117.096 114.293 2.803 RESID 46 (T): HA 3.862 3.862 4.039 -0.177 RESID 46 (T): CA 63.646 63.646 66.028 -2.382 RESID 46 (T): CB 65.380 65.380 69.059 -3.679 RESID 46 (T): H 8.098 8.098 7.700 0.398 RESID 47 (L): N 123.627 123.627 118.642 4.985 RESID 47 (L): HA 4.059 4.059 4.055 0.004 RESID 47 (L): CA 55.041 55.041 58.136 -3.095 RESID 47 (L): CB 38.072 38.072 40.756 -2.684 RESID 47 (L): H 8.665 8.665 7.972 0.693 RESID 48 (R): N 119.322 119.322 114.958 4.364 RESID 48 (R): HA 3.937 3.937 4.081 -0.144 RESID 48 (R): CA 56.798 56.798 58.422 -1.624 RESID 48 (R): CB 26.781 26.781 29.869 -3.088 RESID 48 (R): H 8.123 8.123 7.710 0.413 RESID 49 (K): N 120.295 120.295 118.624 1.671 RESID 49 (K): HA 4.049 4.049 4.306 -0.257 RESID 49 (K): CA 56.712 56.712 57.842 -1.130 RESID 49 (K): CB 29.249 29.249 33.489 -4.240 RESID 49 (K): H 7.685 7.685 7.656 0.029 RESID 50 (L): N 121.345 121.345 115.403 5.942 RESID 50 (L): HA 4.074 4.074 4.551 -0.477 RESID 50 (L): CA 55.024 55.024 56.300 -1.276 RESID 50 (L): CB 38.309 38.309 42.281 -3.972 RESID 50 (L): H 8.157 8.157 7.702 0.455 RESID 51 (I): N 120.276 120.276 122.090 -1.814 RESID 51 (I): HA 3.418 3.418 3.765 -0.347 RESID 51 (I): CA 61.865 61.865 65.203 -3.338 RESID 51 (I): CB 33.184 33.184 37.621 -4.437 RESID 51 (I): H 8.981 8.981 8.159 0.822 RESID 52 (G): N 106.021 106.021 103.704 2.317 RESID 52 (G): CA 44.625 44.625 45.634 -1.009 RESID 52 (G): H 8.136 8.136 8.311 -0.175 RESID 53 (S): N 116.896 116.896 115.545 1.351 RESID 53 (S): HA 4.348 4.348 4.488 -0.140 RESID 53 (S): CA 58.386 58.386 59.982 -1.596 RESID 53 (S): CB 59.840 59.840 64.013 -4.173 RESID 53 (S): H 8.113 8.113 7.743 0.370 RESID 54 (V): N 123.810 123.810 117.956 5.854 RESID 54 (V): HA 3.622 3.622 4.132 -0.510 RESID 54 (V): CA 63.551 63.551 63.179 0.372 RESID 54 (V): CB 28.573 28.573 32.102 -3.529 RESID 54 (V): H 7.789 7.789 7.261 0.528 RESID 55 (D): N 122.514 122.514 120.836 1.678 RESID 55 (D): HA 4.433 4.433 4.580 -0.147 RESID 55 (D): CA 55.059 55.059 56.072 -1.013 RESID 55 (D): CB 36.787 36.787 40.916 -4.129 RESID 55 (D): H 8.626 8.626 7.806 0.820 RESID 56 (D): N 116.790 116.790 117.597 -0.807 RESID 56 (D): HA 4.374 4.374 4.550 -0.176 RESID 56 (D): CA 53.527 53.527 55.842 -2.315 RESID 56 (D): CB 37.783 37.783 41.192 -3.409 RESID 56 (D): H 7.736 7.736 8.582 -0.846 RESID 57 (L): N 118.956 118.956 111.522 7.434 RESID 57 (L): HA 4.363 4.363 4.528 -0.165 RESID 57 (L): CA 52.545 52.545 55.210 -2.665 RESID 57 (L): CB 40.602 40.602 42.293 -1.691 RESID 57 (L): H 7.358 7.358 7.129 0.229 RESID 58 (L): N 119.411 119.411 123.371 -3.960 RESID 58 (L): HA 3.890 3.890 4.092 -0.202 RESID 58 (L): CA 57.257 57.257 60.263 -3.006 RESID 58 (L): CB 37.501 37.501 39.801 -2.300 RESID 58 (L): H 7.842 7.842 8.107 -0.265 RESID 59 (P): HA 4.330 4.330 4.347 -0.017 RESID 59 (P): CA 62.566 62.566 64.075 -1.509 RESID 59 (P): CB 28.343 28.343 31.181 -2.838 RESID 60 (S): N 110.513 110.513 114.588 -4.075 RESID 60 (S): HA 4.350 4.350 4.608 -0.258 RESID 60 (S): CA 58.446 58.446 58.045 0.401 RESID 60 (S): CB 61.153 61.153 63.383 -2.230 RESID 60 (S): H 8.117 8.117 7.793 0.324 RESID 61 (L): N 122.023 122.023 121.692 0.331 RESID 61 (L): HA 4.683 4.683 4.766 -0.083 RESID 61 (L): CA 49.389 49.389 51.730 -2.341 RESID 61 (L): CB 37.633 37.633 43.716 -6.083 RESID 61 (L): H 7.802 7.802 7.215 0.587 RESID 62 (P): HA 4.008 4.008 4.517 -0.509 RESID 62 (P): CA 61.194 61.194 62.142 -0.948 RESID 62 (P): CB 28.385 28.385 32.316 -3.931 RESID 63 (S): HA 4.416 4.416 4.425 -0.009 RESID 63 (S): CA 56.891 56.891 59.615 -2.724 RESID 63 (S): CB 59.896 59.896 62.085 -2.189 RESID 63 (S): H 7.985 7.985 8.570 -0.585 RESID 64 (S): N 115.279 115.279 117.545 -2.266 RESID 64 (S): HA 4.255 4.255 4.551 -0.296 RESID 64 (S): CA 57.906 57.906 58.886 -0.980 RESID 64 (S): CB 59.627 59.627 63.247 -3.620 RESID 64 (S): H 8.550 8.550 8.267 0.283 RESID 65 (S): N 117.829 117.829 117.660 0.169 RESID 65 (S): HA 4.541 4.541 4.621 -0.080 RESID 65 (S): CA 57.789 57.789 60.030 -2.241 RESID 65 (S): CB 61.171 61.171 64.382 -3.211 RESID 65 (S): H 7.510 7.510 7.751 -0.241 RESID 66 (R): N 120.276 120.276 123.442 -3.166 RESID 66 (R): HA 3.742 3.742 3.971 -0.229 RESID 66 (R): CA 57.510 57.510 60.311 -2.801 RESID 66 (R): CB 26.890 26.890 29.992 -3.102 RESID 66 (R): H 7.804 7.804 7.550 0.254 RESID 67 (T): N 113.506 113.506 112.177 1.329 RESID 67 (T): HA 3.974 3.974 4.095 -0.121 RESID 67 (T): CA 63.482 63.482 65.921 -2.438 RESID 67 (T): CB 65.385 65.385 67.825 -2.440 RESID 67 (T): H 7.995 7.995 8.605 -0.610 RESID 68 (E): N 122.251 122.251 121.788 0.463 RESID 68 (E): HA 4.121 4.121 4.175 -0.054 RESID 68 (E): CA 56.197 56.197 59.164 -2.967 RESID 68 (E): CB 26.520 26.520 29.215 -2.695 RESID 68 (E): H 7.907 7.907 7.396 0.511 RESID 69 (I): N 121.022 121.022 121.297 -0.275 RESID 69 (I): HA 3.493 3.493 3.679 -0.186 RESID 69 (I): CA 62.668 62.668 66.234 -3.567 RESID 69 (I): CB 34.837 34.837 37.895 -3.058 RESID 69 (I): H 7.907 7.907 7.992 -0.085 RESID 70 (E): N 120.946 120.946 119.240 1.706 RESID 70 (E): HA 4.498 4.498 4.008 0.490 RESID 70 (E): CA 56.082 56.082 59.757 -3.675 RESID 70 (E): CB 26.601 26.601 29.457 -2.856 RESID 70 (E): H 8.932 8.932 8.476 0.456 RESID 71 (G): N 106.288 106.288 105.320 0.968 RESID 71 (G): CA 44.197 44.197 45.884 -1.687 RESID 71 (G): H 8.049 8.049 7.593 0.456 RESID 72 (T): N 119.521 119.521 119.808 -0.287 RESID 72 (T): HA 4.106 4.106 3.932 0.174 RESID 72 (T): CA 63.268 63.268 66.693 -3.425 RESID 72 (T): CB 65.029 65.029 68.920 -3.891 RESID 72 (T): H 7.943 7.943 8.180 -0.237 RESID 73 (Q): N 122.305 122.305 118.271 4.034 RESID 73 (Q): HA 3.773 3.773 4.086 -0.313 RESID 73 (Q): CA 57.686 57.686 57.595 0.091 RESID 73 (Q): CB 27.041 27.041 27.762 -0.721 RESID 73 (Q): H 8.472 8.472 8.345 0.127 RESID 74 (K): N 117.470 117.470 119.181 -1.711 RESID 74 (K): HA 4.045 4.045 4.239 -0.194 RESID 74 (K): CA 56.876 56.876 58.210 -1.334 RESID 74 (K): CB 28.951 28.951 32.649 -3.698 RESID 74 (K): H 7.769 7.769 7.900 -0.131 RESID 75 (L): N 121.770 121.770 118.884 2.886 RESID 75 (L): HA 4.066 4.066 4.372 -0.306 RESID 75 (L): CA 54.945 54.945 57.203 -2.258 RESID 75 (L): CB 38.549 38.549 41.520 -2.971 RESID 75 (L): H 7.670 7.670 7.745 -0.075 RESID 76 (L): N 118.590 118.590 120.089 -1.499 RESID 76 (L): HA 4.111 4.111 4.377 -0.266 RESID 76 (L): CA 55.200 55.200 56.806 -1.607 RESID 76 (L): CB 38.446 38.446 41.657 -3.211 RESID 76 (L): H 7.985 7.985 7.727 0.258 RESID 77 (N): N 116.292 116.292 115.023 1.269 RESID 77 (N): HA 4.448 4.448 4.739 -0.291 RESID 77 (N): CA 53.609 53.609 54.017 -0.408 RESID 77 (N): CB 35.496 35.496 39.371 -3.875 RESID 77 (N): H 7.620 7.620 7.562 0.058 RESID 78 (K): N 124.328 124.328 120.049 4.279 RESID 78 (K): HA 4.092 4.092 4.504 -0.412 RESID 78 (K): CA 56.706 56.706 57.282 -0.576 RESID 78 (K): CB 28.745 28.745 33.270 -4.524 RESID 78 (K): H 7.939 7.939 7.963 -0.024 RESID 79 (D): N 120.664 120.664 119.055 1.609 RESID 79 (D): HA 4.333 4.333 4.325 0.008 RESID 79 (D): CA 52.584 52.584 56.731 -4.147 RESID 79 (D): CB 35.446 35.446 40.208 -4.762 RESID 79 (D): H 9.135 9.135 8.094 1.041 RESID 80 (L): N 122.863 122.863 112.985 9.878 RESID 80 (L): HA 4.065 4.065 4.656 -0.591 RESID 80 (L): CA 55.030 55.030 54.919 0.111 RESID 80 (L): CB 37.735 37.735 40.623 -2.888 RESID 80 (L): H 8.397 8.397 7.625 0.772 RESID 81 (A): N 121.604 121.604 124.217 -2.613 RESID 81 (A): HA 4.027 4.027 4.042 -0.015 RESID 81 (A): CA 52.448 52.448 55.313 -2.865 RESID 81 (A): CB 14.402 14.402 18.145 -3.743 RESID 81 (A): H 7.730 7.730 7.633 0.097 RESID 82 (E): N 118.196 118.196 117.364 0.832 RESID 82 (E): HA 4.289 4.289 4.218 0.071 RESID 82 (E): CA 55.821 55.821 58.520 -2.699 RESID 82 (E): CB 26.299 26.299 29.939 -3.640 RESID 82 (E): H 8.223 8.223 7.670 0.553 RESID 83 (L): N 121.033 121.033 122.425 -1.392 RESID 83 (L): HA 3.955 3.955 4.135 -0.180 RESID 83 (L): CA 55.624 55.624 57.622 -1.998 RESID 83 (L): CB 38.483 38.483 41.812 -3.329 RESID 83 (L): H 7.905 7.905 7.628 0.277 RESID 84 (I): N 119.483 119.483 118.080 1.403 RESID 84 (I): HA 3.560 3.560 3.494 0.066 RESID 84 (I): CA 62.834 62.834 65.795 -2.961 RESID 84 (I): CB 34.702 34.702 37.310 -2.608 RESID 84 (I): H 8.534 8.534 8.348 0.186 RESID 85 (N): N 118.591 118.591 118.336 0.255 RESID 85 (N): HA 4.454 4.454 4.359 0.095 RESID 85 (N): CA 53.765 53.765 56.291 -2.526 RESID 85 (N): CB 35.462 35.462 38.360 -2.898 RESID 85 (N): H 8.154 8.154 7.712 0.442 RESID 86 (K): N 117.823 117.823 119.545 -1.722 RESID 86 (K): HA 4.097 4.097 4.096 0.001 RESID 86 (K): CA 54.888 54.888 58.599 -3.711 RESID 86 (K): CB 28.268 28.268 32.314 -4.046 RESID 86 (K): H 8.533 8.533 7.783 0.750 RESID 87 (M): N 122.900 122.900 118.588 4.312 RESID 87 (M): HA 4.386 4.386 4.222 0.164 RESID 87 (M): CA 56.165 56.165 58.448 -2.283 RESID 87 (M): CB 29.519 29.519 32.347 -2.828 RESID 87 (M): H 8.739 8.739 7.325 1.414 RESID 88 (R): N 119.722 119.722 117.155 2.567 RESID 88 (R): HA 4.119 4.119 4.395 -0.276 RESID 88 (R): CA 56.287 56.287 58.481 -2.194 RESID 88 (R): CB 26.511 26.511 29.690 -3.179 RESID 88 (R): H 8.291 8.291 7.788 0.503 RESID 89 (L): N 119.699 119.699 118.053 1.646 RESID 89 (L): HA 4.072 4.072 4.451 -0.379 RESID 89 (L): CA 54.821 54.821 55.571 -0.750 RESID 89 (L): CB 38.657 38.657 42.163 -3.506 RESID 89 (L): H 7.754 7.754 7.533 0.221 RESID 90 (A): N 122.323 122.323 123.636 -1.313 RESID 90 (A): HA 4.035 4.035 4.160 -0.125 RESID 90 (A): CA 52.219 52.219 54.577 -2.358 RESID 90 (A): CB 14.806 14.806 18.838 -4.032 RESID 90 (A): H 8.146 8.146 7.886 0.260 RESID 91 (Q): N 116.848 116.848 117.986 -1.138 RESID 91 (Q): HA 3.996 3.996 4.309 -0.313 RESID 91 (Q): CA 55.339 55.339 54.512 0.827 RESID 91 (Q): CB 26.112 26.112 28.259 -2.147 RESID 91 (Q): H 8.235 8.235 8.141 0.094 RESID 92 (Q): N 118.019 118.019 121.543 -3.524 RESID 92 (Q): HA 4.135 4.135 4.156 -0.021 RESID 92 (Q): CA 54.773 54.773 56.439 -1.666 RESID 92 (Q): CB 26.012 26.012 29.115 -3.103 RESID 92 (Q): H 8.045 8.045 7.500 0.545 RESID 93 (N): N 115.968 115.968 121.781 -5.813 RESID 93 (N): HA 4.807 4.807 4.887 -0.080 RESID 93 (N): CA 50.779 50.779 52.650 -1.871 RESID 93 (N): CB 35.656 35.656 37.893 -2.237 RESID 93 (N): H 7.823 7.823 8.939 -1.116 RESID 94 (A): N 123.239 123.239 123.951 -0.712 RESID 94 (A): HA 4.288 4.288 4.619 -0.331 RESID 94 (A): CA 51.725 51.725 51.721 0.004 RESID 94 (A): CB 16.092 16.092 20.405 -4.313 RESID 94 (A): H 7.645 7.645 8.071 -0.426 RESID 95 (V): N 111.959 111.959 120.612 -8.653 RESID 95 (V): HA 4.453 4.453 4.372 0.081 RESID 95 (V): CA 58.251 58.251 61.657 -3.406 RESID 95 (V): CB 28.512 28.512 31.992 -3.480 RESID 95 (V): H 7.891 7.891 8.301 -0.410 RESID 96 (T): N 113.698 113.698 117.431 -3.733 RESID 96 (T): HA 4.631 4.631 4.259 0.372 RESID 96 (T): CA 58.630 58.630 63.510 -4.880 RESID 96 (T): CB 68.174 68.174 69.534 -1.360 RESID 96 (T): H 7.773 7.773 8.048 -0.275 RESID 98 (L): N 122.520 122.520 121.864 0.656 RESID 98 (L): HA 4.509 4.509 4.512 -0.003 RESID 98 (L): CA 51.924 51.924 56.103 -4.179 RESID 98 (L): CB 39.400 39.400 42.572 -3.172 RESID 98 (L): H 7.929 7.929 7.566 0.363 RESID 99 (S): N 116.908 116.908 111.406 5.502 RESID 99 (S): HA 4.063 4.063 4.181 -0.118 RESID 99 (S): CA 57.959 57.959 59.568 -1.609 RESID 99 (S): CB 60.553 60.553 62.674 -2.121 RESID 99 (S): H 7.890 7.890 8.156 -0.266 RESID 100 (E): N 120.438 120.438 120.562 -0.124 RESID 100 (E): HA 4.048 4.048 4.306 -0.258 RESID 100 (E): CA 56.661 56.661 57.663 -1.002 RESID 100 (E): CB 26.074 26.074 30.013 -3.939 RESID 100 (E): H 8.483 8.483 8.322 0.161 RESID 101 (E): N 121.245 121.245 121.526 -0.281 RESID 101 (E): HA 4.118 4.118 4.129 -0.011 RESID 101 (E): CA 56.036 56.036 59.078 -3.042 RESID 101 (E): CB 26.068 26.068 29.314 -3.246 RESID 101 (E): H 8.265 8.265 8.650 -0.385 RESID 102 (A): N 121.752 121.752 119.763 1.989 RESID 102 (A): HA 4.090 4.090 4.170 -0.080 RESID 102 (A): CA 52.069 52.069 54.198 -2.129 RESID 102 (A): CB 15.195 15.195 18.294 -3.099 RESID 102 (A): H 8.299 8.299 8.160 0.139 RESID 103 (K): N 119.164 119.164 116.864 2.300 RESID 103 (K): HA 3.776 3.776 4.241 -0.465 RESID 103 (K): CA 57.444 57.444 58.476 -1.032 RESID 103 (K): CB 29.058 29.058 33.275 -4.217 RESID 103 (K): H 8.162 8.162 7.927 0.235 RESID 104 (R): N 119.658 119.658 119.154 0.504 RESID 104 (R): HA 3.938 3.938 4.104 -0.166 RESID 104 (R): CA 56.860 56.860 58.877 -2.017 RESID 104 (R): CB 26.574 26.574 29.849 -3.275 RESID 104 (R): H 8.124 8.124 7.630 0.494 RESID 105 (Q): N 118.041 118.041 118.462 -0.421 RESID 105 (Q): HA 4.119 4.119 4.185 -0.066 RESID 105 (Q): CA 56.087 56.087 57.435 -1.348 RESID 105 (Q): CB 25.114 25.114 28.225 -3.111 RESID 105 (Q): H 8.239 8.239 8.478 -0.239 RESID 106 (M): N 120.652 120.652 118.130 2.522 RESID 106 (M): HA 3.874 3.874 4.372 -0.498 RESID 106 (M): CA 56.806 56.806 57.816 -1.010 RESID 106 (M): CB 29.684 29.684 32.892 -3.208 RESID 106 (M): H 8.018 8.018 7.303 0.715 RESID 107 (L): N 121.392 121.392 119.928 1.464 RESID 107 (L): HA 3.975 3.975 4.251 -0.276 RESID 107 (L): CA 55.240 55.240 56.868 -1.628 RESID 107 (L): CB 37.729 37.729 42.389 -4.660 RESID 107 (L): H 8.347 8.347 7.228 1.119 RESID 108 (T): N 118.592 118.592 113.857 4.735 RESID 108 (T): HA 4.001 4.001 3.991 0.010 RESID 108 (T): CA 63.629 63.629 65.372 -1.743 RESID 108 (T): CB 65.560 65.560 68.790 -3.230 RESID 108 (T): H 8.554 8.554 7.759 0.795 RESID 109 (A): N 123.471 123.471 121.174 2.297 RESID 109 (A): HA 4.248 4.248 4.387 -0.139 RESID 109 (A): CA 51.865 51.865 53.712 -1.847 RESID 109 (A): CB 15.003 15.003 18.822 -3.819 RESID 109 (A): H 7.931 7.931 7.801 0.130 RESID 110 (S): N 116.087 116.087 116.088 -0.001 RESID 110 (S): HA 4.048 4.048 4.033 0.015 RESID 110 (S): CA 59.406 59.406 61.383 -1.977 RESID 110 (S): CB 59.468 59.468 62.961 -3.493 RESID 110 (S): H 8.362 8.362 7.442 0.920 RESID 111 (H): N 123.445 123.445 121.301 2.144 RESID 111 (H): HA 4.256 4.256 4.229 0.027 RESID 111 (H): CA 57.122 57.122 59.108 -1.986 RESID 111 (H): CB 26.863 26.863 29.428 -2.565 RESID 111 (H): H 8.022 8.022 7.900 0.122 RESID 112 (T): N 115.601 115.601 115.459 0.142 RESID 112 (T): HA 3.674 3.674 3.859 -0.185 RESID 112 (T): CA 63.525 63.525 66.738 -3.213 RESID 112 (T): CB 66.081 66.081 68.205 -2.124 RESID 112 (T): H 8.185 8.185 7.458 0.727 RESID 113 (L): N 119.695 119.695 119.941 -0.246 RESID 113 (L): HA 4.258 4.258 4.359 -0.101 RESID 113 (L): CA 55.454 55.454 58.327 -2.873 RESID 113 (L): CB 39.351 39.351 41.466 -2.115 RESID 113 (L): H 7.129 7.129 8.021 -0.892 RESID 114 (A): N 119.562 119.562 121.231 -1.669 RESID 114 (A): HA 3.835 3.835 4.083 -0.248 RESID 114 (A): CA 52.446 52.446 54.548 -2.102 RESID 114 (A): CB 15.110 15.110 18.322 -3.212 RESID 114 (A): H 7.474 7.474 7.562 -0.088 RESID 115 (V): N 120.076 120.076 117.766 2.310 RESID 115 (V): HA 3.420 3.420 3.475 -0.055 RESID 115 (V): CA 63.466 63.466 65.698 -2.232 RESID 115 (V): CB 28.592 28.592 30.940 -2.348 RESID 115 (V): H 8.088 8.088 8.265 -0.177 RESID 116 (D): N 120.644 120.644 119.263 1.381 RESID 116 (D): HA 4.535 4.535 4.571 -0.036 RESID 116 (D): CA 54.112 54.112 56.602 -2.490 RESID 116 (D): CB 35.328 35.328 40.975 -5.647 RESID 116 (D): H 8.538 8.538 7.466 1.072 RESID 117 (A): N 124.024 124.024 122.346 1.678 RESID 117 (A): HA 3.957 3.957 3.890 0.067 RESID 117 (A): CA 52.394 52.394 55.020 -2.626 RESID 117 (A): CB 15.116 15.116 18.320 -3.204 RESID 117 (A): H 8.441 8.441 7.563 0.878 RESID 118 (K): N 118.777 118.777 119.112 -0.335 RESID 118 (K): HA 3.932 3.932 3.998 -0.066 RESID 118 (K): CA 56.394 56.394 59.288 -2.894 RESID 118 (K): CB 28.451 28.451 32.261 -3.810 RESID 118 (K): H 7.633 7.633 7.901 -0.268 RESID 119 (N): N 119.142 119.142 117.950 1.192 RESID 119 (N): HA 4.533 4.533 4.442 0.091 RESID 119 (N): CA 52.995 52.995 55.685 -2.690 RESID 119 (N): CB 34.084 34.084 38.055 -3.971 RESID 119 (N): H 8.224 8.224 7.873 0.351 RESID 120 (L): N 123.090 123.090 120.644 2.446 RESID 120 (L): HA 4.117 4.117 4.221 -0.104 RESID 120 (L): CA 55.325 55.325 57.075 -1.750 RESID 120 (L): CB 37.463 37.463 42.080 -4.617 RESID 120 (L): H 8.112 8.112 7.822 0.290 RESID 121 (L): N 120.452 120.452 119.894 0.558 RESID 121 (L): HA 3.835 3.835 3.956 -0.121 RESID 121 (L): CA 55.202 55.202 57.687 -2.485 RESID 121 (L): CB 38.602 38.602 41.772 -3.170 RESID 121 (L): H 7.838 7.838 8.014 -0.176 RESID 122 (D): N 117.456 117.456 118.224 -0.768 RESID 122 (D): HA 4.371 4.371 4.547 -0.176 RESID 122 (D): CA 54.605 54.605 56.344 -1.739 RESID 122 (D): CB 37.188 37.188 41.020 -3.833 RESID 122 (D): H 8.255 8.255 7.714 0.541 RESID 123 (A): N 122.347 122.347 123.405 -1.058 RESID 123 (A): HA 4.172 4.172 4.146 0.026 RESID 123 (A): CA 52.081 52.081 54.937 -2.856 RESID 123 (A): CB 15.170 15.170 18.514 -3.344 RESID 123 (A): H 7.954 7.954 7.156 0.798 RESID 124 (V): N 121.576 121.576 118.338 3.238 RESID 124 (V): HA 3.512 3.512 3.541 -0.029 RESID 124 (V): CA 64.113 64.113 67.697 -3.584 RESID 124 (V): CB 28.266 28.266 31.346 -3.080 RESID 124 (V): H 8.626 8.626 8.012 0.614 RESID 125 (D): N 121.207 121.207 119.486 1.721 RESID 125 (D): HA 4.315 4.315 4.361 -0.046 RESID 125 (D): CA 54.782 54.782 57.127 -2.345 RESID 125 (D): CB 36.847 36.847 40.705 -3.858 RESID 125 (D): H 9.157 9.157 8.120 1.037 RESID 126 (Q): N 117.824 117.824 116.816 1.008 RESID 126 (Q): HA 4.059 4.059 4.340 -0.281 RESID 126 (Q): CA 55.444 55.444 56.854 -1.410 RESID 126 (Q): CB 25.930 25.930 30.042 -4.112 RESID 126 (Q): H 8.124 8.124 7.563 0.561 RESID 127 (A): N 122.709 122.709 124.305 -1.596 RESID 127 (A): HA 4.160 4.160 4.083 0.077 RESID 127 (A): CA 52.033 52.033 54.968 -2.935 RESID 127 (A): CB 17.106 17.106 18.502 -1.396 RESID 127 (A): H 7.950 7.950 8.411 -0.461 RESID 128 (K): N 117.083 117.083 118.474 -1.391 RESID 128 (K): HA 3.823 3.823 4.049 -0.226 RESID 128 (K): CA 56.968 56.968 58.556 -1.589 RESID 128 (K): CB 29.792 29.792 32.324 -2.532 RESID 128 (K): H 8.412 8.412 8.150 0.262 RESID 129 (V): N 119.512 119.512 116.556 2.956 RESID 129 (V): HA 3.763 3.763 3.916 -0.153 RESID 129 (V): CA 63.073 63.073 64.637 -1.564 RESID 129 (V): CB 28.644 28.644 32.124 -3.480 RESID 129 (V): H 7.685 7.685 7.841 -0.156 RESID 130 (L): N 120.658 120.658 121.752 -1.094 RESID 130 (L): HA 4.101 4.101 3.988 0.113 RESID 130 (L): CA 54.457 54.457 57.720 -3.263 RESID 130 (L): CB 38.802 38.802 41.663 -2.861 RESID 130 (L): H 7.795 7.795 7.741 0.054 RESID 131 (A): N 120.271 120.271 120.228 0.043 RESID 131 (A): HA 4.237 4.237 4.036 0.201 RESID 131 (A): CA 50.207 50.207 54.628 -4.421 RESID 131 (A): CB 16.125 16.125 18.537 -2.412 RESID 131 (A): H 8.018 8.018 7.675 0.343 RESID 132 (N): N 115.024 115.024 115.950 -0.926 RESID 132 (N): HA 4.612 4.612 4.872 -0.260 RESID 132 (N): CA 51.078 51.078 52.987 -1.909 RESID 132 (N): CB 35.462 35.462 39.108 -3.647 RESID 132 (N): H 7.831 7.831 7.685 0.146 RESID 133 (L): N 119.337 119.337 118.617 0.720 RESID 133 (L): HA 4.341 4.341 4.602 -0.261 RESID 133 (L): CA 52.302 52.302 56.279 -3.977 RESID 133 (L): CB 39.555 39.555 42.141 -2.586 RESID 133 (L): H 7.927 7.927 7.779 0.148 RESID 134 (A): N 123.399 123.399 122.333 1.066 RESID 134 (A): HA 4.318 4.318 4.123 0.195 RESID 134 (A): CA 49.341 49.341 52.856 -3.515 RESID 134 (A): CB 16.455 16.455 18.922 -2.467 RESID 134 (A): H 7.798 7.798 8.050 -0.252 N HA C CA CB H RESID 3 (L): 3.452 -0.605 ----- -2.122 -3.106 -0.077 RESID 4 (D): 1.886 -0.172 ----- -3.198 -3.516 0.437 RESID 5 (R): 4.529 0.177 ----- -5.250 -1.267 -0.191 RESID 6 (T): 2.169 -0.785 ----- 0.584 -4.796 0.576 RESID 7 (D): -1.409 -0.123 ----- -3.981 -5.154 -0.082 RESID 8 (D): -0.156 -0.007 ----- -3.799 -0.165 -0.935 RESID 9 (L): 10.415 -0.659 ----- -1.646 -3.702 0.833 RESID 10 (V): -1.215 -0.078 ----- -1.838 -3.779 -0.406 RESID 11 (Y): 2.674 -0.488 ----- -1.117 -2.525 -0.270 RESID 12 (L): -1.371 0.275 ----- -1.754 -2.746 0.573 RESID 13 (N): -0.961 -0.044 ----- -2.736 -2.902 0.429 RESID 14 (V): 1.818 -0.172 ----- -1.145 -2.996 0.860 RESID 15 (M): -2.177 0.282 ----- -5.542 -3.007 0.733 RESID 16 (E): 1.897 0.094 ----- -2.502 -2.539 0.247 RESID 17 (L): 0.061 -0.008 ----- -2.598 -3.441 0.404 RESID 18 (V): 1.461 -0.334 ----- -1.765 -2.836 0.381 RESID 19 (R): 0.249 -0.260 ----- -1.098 -3.207 0.765 RESID 20 (A): -0.451 0.032 ----- -2.912 -3.200 -0.137 RESID 21 (V): 0.608 -0.259 ----- -0.677 -3.542 0.787 RESID 22 (L): 3.157 -0.194 ----- -2.139 -3.916 0.668 RESID 23 (E): 0.248 0.017 ----- -2.437 -2.949 0.057 RESID 24 (L): 5.028 -0.527 ----- -1.281 -3.256 0.353 RESID 25 (K): -0.577 -0.175 ----- -2.244 -3.416 0.510 RESID 26 (N): -2.237 -0.073 ----- -3.397 -3.167 0.104 RESID 27 (E): -2.363 0.171 ----- -3.257 -2.780 0.384 RESID 28 (L): -1.245 0.023 ----- -2.461 -3.306 0.634 RESID 29 (S): 0.948 -0.349 ----- -0.467 -2.284 0.377 RESID 30 (Q): -2.216 0.004 ----- -4.185 -4.421 -0.316 RESID 31 (L): 0.887 -0.263 ----- -1.855 -3.527 -0.322 RESID 32 (P): ----- 0.314 ----- -3.070 -3.514 ----- RESID 33 (P): ----- 0.381 ----- -5.265 -3.026 ----- RESID 34 (E): -1.335 -0.089 ----- -2.035 -3.516 0.649 RESID 35 (G): 0.448 ----- ----- -2.986 ----- 1.049 RESID 36 (Y): -2.934 0.085 ----- -3.308 -3.087 0.644 RESID 37 (V): -2.030 -0.015 ----- -2.906 -2.805 -0.120 RESID 38 (V): 3.560 -0.373 ----- -0.903 -3.205 -0.600 RESID 39 (V): -4.118 0.067 ----- -2.851 -3.025 -0.435 RESID 40 (V): -0.309 -0.037 ----- -3.148 -2.415 -0.821 RESID 41 (K): 2.389 -0.016 ----- -2.972 -3.041 -0.107 RESID 42 (N): 1.753 0.041 ----- -2.415 -3.686 0.272 RESID 43 (V): 3.853 -0.416 ----- -1.532 -3.748 -0.071 RESID 44 (G): 0.309 ----- ----- -0.836 ----- 0.778 RESID 45 (L): 2.864 -0.171 ----- -2.180 -3.380 0.242 RESID 46 (T): 2.803 -0.177 ----- -2.382 -3.679 0.398 RESID 47 (L): 4.985 0.004 ----- -3.095 -2.684 0.693 RESID 48 (R): 4.364 -0.144 ----- -1.624 -3.088 0.413 RESID 49 (K): 1.671 -0.257 ----- -1.130 -4.240 0.029 RESID 50 (L): 5.942 -0.477 ----- -1.276 -3.972 0.455 RESID 51 (I): -1.814 -0.347 ----- -3.338 -4.437 0.822 RESID 52 (G): 2.317 ----- ----- -1.009 ----- -0.175 RESID 53 (S): 1.351 -0.140 ----- -1.596 -4.173 0.370 RESID 54 (V): 5.854 -0.510 ----- 0.372 -3.529 0.528 RESID 55 (D): 1.678 -0.147 ----- -1.013 -4.129 0.820 RESID 56 (D): -0.807 -0.176 ----- -2.315 -3.409 -0.846 RESID 57 (L): 7.434 -0.165 ----- -2.665 -1.691 0.229 RESID 58 (L): -3.960 -0.202 ----- -3.006 -2.300 -0.265 RESID 59 (P): ----- -0.017 ----- -1.509 -2.838 ----- RESID 60 (S): -4.075 -0.258 ----- 0.401 -2.230 0.324 RESID 61 (L): 0.331 -0.083 ----- -2.341 -6.083 0.587 RESID 62 (P): ----- -0.509 ----- -0.948 -3.931 ----- RESID 63 (S): ----- -0.009 ----- -2.724 -2.189 -0.585 RESID 64 (S): -2.266 -0.296 ----- -0.980 -3.620 0.283 RESID 65 (S): 0.169 -0.080 ----- -2.241 -3.211 -0.241 RESID 66 (R): -3.166 -0.229 ----- -2.801 -3.102 0.254 RESID 67 (T): 1.329 -0.121 ----- -2.438 -2.440 -0.610 RESID 68 (E): 0.463 -0.054 ----- -2.967 -2.695 0.511 RESID 69 (I): -0.275 -0.186 ----- -3.567 -3.058 -0.085 RESID 70 (E): 1.706 0.490 ----- -3.675 -2.856 0.456 RESID 71 (G): 0.968 ----- ----- -1.687 ----- 0.456 RESID 72 (T): -0.287 0.174 ----- -3.425 -3.891 -0.237 RESID 73 (Q): 4.034 -0.313 ----- 0.091 -0.721 0.127 RESID 74 (K): -1.711 -0.194 ----- -1.334 -3.698 -0.131 RESID 75 (L): 2.886 -0.306 ----- -2.258 -2.971 -0.075 RESID 76 (L): -1.499 -0.266 ----- -1.607 -3.211 0.258 RESID 77 (N): 1.269 -0.291 ----- -0.408 -3.875 0.058 RESID 78 (K): 4.279 -0.412 ----- -0.576 -4.524 -0.024 RESID 79 (D): 1.609 0.008 ----- -4.147 -4.762 1.041 RESID 80 (L): 9.878 -0.591 ----- 0.111 -2.888 0.772 RESID 81 (A): -2.613 -0.015 ----- -2.865 -3.743 0.097 RESID 82 (E): 0.832 0.071 ----- -2.699 -3.640 0.553 RESID 83 (L): -1.392 -0.180 ----- -1.998 -3.329 0.277 RESID 84 (I): 1.403 0.066 ----- -2.961 -2.608 0.186 RESID 85 (N): 0.255 0.095 ----- -2.526 -2.898 0.442 RESID 86 (K): -1.722 0.001 ----- -3.711 -4.046 0.750 RESID 87 (M): 4.312 0.164 ----- -2.283 -2.828 1.414 RESID 88 (R): 2.567 -0.276 ----- -2.194 -3.179 0.503 RESID 89 (L): 1.646 -0.379 ----- -0.750 -3.506 0.221 RESID 90 (A): -1.313 -0.125 ----- -2.358 -4.032 0.260 RESID 91 (Q): -1.138 -0.313 ----- 0.827 -2.147 0.094 RESID 92 (Q): -3.524 -0.021 ----- -1.666 -3.103 0.545 RESID 93 (N): -5.813 -0.080 ----- -1.871 -2.237 -1.116 RESID 94 (A): -0.712 -0.331 ----- 0.004 -4.313 -0.426 RESID 95 (V): -8.653 0.081 ----- -3.406 -3.480 -0.410 RESID 96 (T): -3.733 0.372 ----- -4.880 -1.360 -0.275 RESID 98 (L): 0.656 -0.003 ----- -4.179 -3.172 0.363 RESID 99 (S): 5.502 -0.118 ----- -1.609 -2.121 -0.266 RESID 100 (E): -0.124 -0.258 ----- -1.002 -3.939 0.161 RESID 101 (E): -0.281 -0.011 ----- -3.042 -3.246 -0.385 RESID 102 (A): 1.989 -0.080 ----- -2.129 -3.099 0.139 RESID 103 (K): 2.300 -0.465 ----- -1.032 -4.217 0.235 RESID 104 (R): 0.504 -0.166 ----- -2.017 -3.275 0.494 RESID 105 (Q): -0.421 -0.066 ----- -1.348 -3.111 -0.239 RESID 106 (M): 2.522 -0.498 ----- -1.010 -3.208 0.715 RESID 107 (L): 1.464 -0.276 ----- -1.628 -4.660 1.119 RESID 108 (T): 4.735 0.010 ----- -1.743 -3.230 0.795 RESID 109 (A): 2.297 -0.139 ----- -1.847 -3.819 0.130 RESID 110 (S): -0.001 0.015 ----- -1.977 -3.493 0.920 RESID 111 (H): 2.144 0.027 ----- -1.986 -2.565 0.122 RESID 112 (T): 0.142 -0.185 ----- -3.213 -2.124 0.727 RESID 113 (L): -0.246 -0.101 ----- -2.873 -2.115 -0.892 RESID 114 (A): -1.669 -0.248 ----- -2.102 -3.212 -0.088 RESID 115 (V): 2.310 -0.055 ----- -2.232 -2.348 -0.177 RESID 116 (D): 1.381 -0.036 ----- -2.490 -5.647 1.072 RESID 117 (A): 1.678 0.067 ----- -2.626 -3.204 0.878 RESID 118 (K): -0.335 -0.066 ----- -2.894 -3.810 -0.268 RESID 119 (N): 1.192 0.091 ----- -2.690 -3.971 0.351 RESID 120 (L): 2.446 -0.104 ----- -1.750 -4.617 0.290 RESID 121 (L): 0.558 -0.121 ----- -2.485 -3.170 -0.176 RESID 122 (D): -0.768 -0.176 ----- -1.739 -3.833 0.541 RESID 123 (A): -1.058 0.026 ----- -2.856 -3.344 0.798 RESID 124 (V): 3.238 -0.029 ----- -3.584 -3.080 0.614 RESID 125 (D): 1.721 -0.046 ----- -2.345 -3.858 1.037 RESID 126 (Q): 1.008 -0.281 ----- -1.410 -4.112 0.561 RESID 127 (A): -1.596 0.077 ----- -2.935 -1.396 -0.461 RESID 128 (K): -1.391 -0.226 ----- -1.589 -2.532 0.262 RESID 129 (V): 2.956 -0.153 ----- -1.564 -3.480 -0.156 RESID 130 (L): -1.094 0.113 ----- -3.263 -2.861 0.054 RESID 131 (A): 0.043 0.201 ----- -4.421 -2.412 0.343 RESID 132 (N): -0.926 -0.260 ----- -1.909 -3.647 0.146 RESID 133 (L): 0.720 -0.261 ----- -3.977 -2.586 0.148 RESID 134 (A): 1.066 0.195 ----- -3.515 -2.467 -0.252 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 127 Average Difference: -0.696 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 136 Average Difference: 0.120 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.536 ppm Count: 132 Average Difference: 2.243 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 3.349 ppm Count: 128 Average Difference: 3.238 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 128 Average Difference: -0.218 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 119.653 -2.022 RESID 2 (N): HA 4.616 4.616 4.708 -0.092 RESID 2 (N): CA 50.034 50.034 52.946 -2.912 RESID 2 (N): CB 35.343 35.343 38.387 -3.044 RESID 2 (N): H 8.308 8.308 8.229 0.079 RESID 3 (L): N 122.294 122.294 122.034 0.260 RESID 3 (L): HA 4.243 4.243 4.016 0.227 RESID 3 (L): CA 51.936 51.936 55.377 -3.441 RESID 3 (L): CB 39.287 39.287 40.315 -1.028 RESID 3 (L): H 7.915 7.915 8.678 -0.763 RESID 4 (D): N 121.420 121.420 121.144 0.276 RESID 4 (D): HA 4.475 4.475 4.712 -0.237 RESID 4 (D): CA 51.150 51.150 53.875 -2.725 RESID 4 (D): CB 37.933 37.933 40.962 -3.030 RESID 4 (D): H 8.397 8.397 8.242 0.155 RESID 5 (R): N 122.334 122.334 124.489 -2.155 RESID 5 (R): HA 4.228 4.228 4.682 -0.454 RESID 5 (R): CA 51.530 51.530 55.298 -3.768 RESID 5 (R): CB 27.182 27.182 31.243 -4.061 RESID 5 (R): H 8.471 8.471 8.353 0.118 RESID 6 (T): N 116.759 116.759 116.450 0.309 RESID 6 (T): HA 3.835 3.835 4.448 -0.613 RESID 6 (T): CA 62.418 62.418 61.182 1.236 RESID 6 (T): CB 65.684 65.684 69.847 -4.164 RESID 6 (T): H 8.228 8.228 8.398 -0.170 RESID 7 (D): N 120.457 120.457 121.390 -0.933 RESID 7 (D): HA 4.553 4.553 4.751 -0.198 RESID 7 (D): CA 51.185 51.185 53.724 -2.538 RESID 7 (D): CB 37.478 37.478 41.359 -3.881 RESID 7 (D): H 8.555 8.555 8.395 0.160 RESID 8 (D): N 118.958 118.958 120.898 -1.940 RESID 8 (D): HA 4.628 4.628 4.768 -0.140 RESID 8 (D): CA 49.884 49.884 53.610 -3.726 RESID 8 (D): CB 38.699 38.699 39.388 -0.689 RESID 8 (D): H 7.392 7.392 8.403 -1.011 RESID 9 (L): N 125.523 125.523 122.281 3.242 RESID 9 (L): HA 4.092 4.092 4.036 0.056 RESID 9 (L): CA 54.660 54.660 57.863 -3.203 RESID 9 (L): CB 38.837 38.837 41.696 -2.859 RESID 9 (L): H 8.281 8.281 7.520 0.761 RESID 10 (V): N 119.407 119.407 117.808 1.599 RESID 10 (V): HA 3.628 3.628 3.685 -0.057 RESID 10 (V): CA 63.749 63.749 65.859 -2.110 RESID 10 (V): CB 27.961 27.961 31.102 -3.141 RESID 10 (V): H 7.782 7.782 7.668 0.114 RESID 11 (Y): N 119.726 119.726 118.706 1.020 RESID 11 (Y): HA 3.833 3.833 4.378 -0.545 RESID 11 (Y): CA 58.909 58.909 59.815 -0.906 RESID 11 (Y): CB 35.533 35.533 38.363 -2.830 RESID 11 (Y): H 7.886 7.886 8.188 -0.302 RESID 12 (L): N 118.175 118.175 118.270 -0.095 RESID 12 (L): HA 3.760 3.760 3.608 0.152 RESID 12 (L): CA 55.180 55.180 56.423 -1.243 RESID 12 (L): CB 38.927 38.927 40.692 -1.765 RESID 12 (L): H 8.324 8.324 7.409 0.915 RESID 13 (N): N 117.097 117.097 116.502 0.595 RESID 13 (N): HA 4.527 4.527 4.749 -0.222 RESID 13 (N): CA 52.950 52.950 55.070 -2.120 RESID 13 (N): CB 35.906 35.906 40.035 -4.130 RESID 13 (N): H 8.193 8.193 7.391 0.802 RESID 14 (V): N 123.078 123.078 119.226 3.852 RESID 14 (V): HA 3.480 3.480 3.654 -0.174 RESID 14 (V): CA 65.015 65.015 65.500 -0.485 RESID 14 (V): CB 28.303 28.303 30.691 -2.388 RESID 14 (V): H 8.757 8.757 7.555 1.202 RESID 15 (M): N 116.703 116.703 120.820 -4.117 RESID 15 (M): HA 4.231 4.231 3.935 0.296 RESID 15 (M): CA 53.872 53.872 59.889 -6.017 RESID 15 (M): CB 29.138 29.138 32.230 -3.092 RESID 15 (M): H 8.269 8.269 7.395 0.874 RESID 16 (E): N 120.646 120.646 119.053 1.593 RESID 16 (E): HA 4.117 4.117 3.876 0.241 RESID 16 (E): CA 56.211 56.211 59.255 -3.044 RESID 16 (E): CB 26.381 26.381 29.168 -2.787 RESID 16 (E): H 8.063 8.063 7.868 0.195 RESID 17 (L): N 122.872 122.872 121.420 1.452 RESID 17 (L): HA 4.120 4.120 4.083 0.037 RESID 17 (L): CA 55.203 55.203 57.994 -2.791 RESID 17 (L): CB 38.680 38.680 42.038 -3.358 RESID 17 (L): H 7.907 7.907 7.446 0.461 RESID 18 (V): N 119.138 119.138 116.610 2.528 RESID 18 (V): HA 3.346 3.346 3.684 -0.338 RESID 18 (V): CA 64.344 64.344 65.460 -1.116 RESID 18 (V): CB 28.696 28.696 31.292 -2.596 RESID 18 (V): H 8.691 8.691 7.698 0.993 RESID 19 (R): N 119.083 119.083 118.950 0.133 RESID 19 (R): HA 3.946 3.946 4.229 -0.283 RESID 19 (R): CA 56.997 56.997 57.681 -0.684 RESID 19 (R): CB 26.827 26.827 30.268 -3.441 RESID 19 (R): H 8.109 8.109 7.451 0.658 RESID 20 (A): N 121.844 121.844 122.202 -0.358 RESID 20 (A): HA 4.161 4.161 4.309 -0.148 RESID 20 (A): CA 52.099 52.099 54.638 -2.539 RESID 20 (A): CB 15.068 15.068 18.477 -3.409 RESID 20 (A): H 8.101 8.101 8.384 -0.283 RESID 21 (V): N 117.623 117.623 115.588 2.035 RESID 21 (V): HA 3.632 3.632 4.009 -0.377 RESID 21 (V): CA 63.618 63.618 63.110 0.508 RESID 21 (V): CB 28.548 28.548 32.319 -3.771 RESID 21 (V): H 8.313 8.313 7.372 0.941 RESID 22 (L): N 122.709 122.709 119.270 3.439 RESID 22 (L): HA 4.074 4.074 4.214 -0.140 RESID 22 (L): CA 55.019 55.019 56.403 -1.384 RESID 22 (L): CB 38.302 38.302 42.765 -4.463 RESID 22 (L): H 8.346 8.346 7.735 0.611 RESID 23 (E): N 119.283 119.283 119.474 -0.191 RESID 23 (E): HA 4.124 4.124 4.059 0.065 RESID 23 (E): CA 55.981 55.981 59.138 -3.157 RESID 23 (E): CB 26.182 26.182 29.279 -3.097 RESID 23 (E): H 8.069 8.069 7.910 0.159 RESID 24 (L): N 120.064 120.064 114.300 5.764 RESID 24 (L): HA 3.980 3.980 4.366 -0.386 RESID 24 (L): CA 55.463 55.463 55.992 -0.529 RESID 24 (L): CB 38.323 38.323 41.417 -3.095 RESID 24 (L): H 7.609 7.609 7.696 -0.087 RESID 25 (K): N 116.908 116.908 119.093 -2.185 RESID 25 (K): HA 3.818 3.818 4.019 -0.201 RESID 25 (K): CA 56.786 56.786 59.001 -2.215 RESID 25 (K): CB 28.943 28.943 32.549 -3.606 RESID 25 (K): H 7.857 7.857 7.249 0.608 RESID 26 (N): N 116.447 116.447 117.624 -1.177 RESID 26 (N): HA 4.536 4.536 4.554 -0.018 RESID 26 (N): CA 52.176 52.176 55.539 -3.363 RESID 26 (N): CB 35.530 35.530 38.831 -3.301 RESID 26 (N): H 7.961 7.961 7.807 0.154 RESID 27 (E): N 118.235 118.235 118.670 -0.435 RESID 27 (E): HA 4.380 4.380 4.457 -0.077 RESID 27 (E): CA 54.473 54.473 55.769 -1.296 RESID 27 (E): CB 26.635 26.635 28.612 -1.977 RESID 27 (E): H 8.197 8.197 7.712 0.485 RESID 28 (L): N 119.309 119.309 120.249 -0.940 RESID 28 (L): HA 3.983 3.983 3.997 -0.014 RESID 28 (L): CA 55.210 55.210 56.791 -1.581 RESID 28 (L): CB 38.680 38.680 41.714 -3.034 RESID 28 (L): H 8.056 8.056 7.225 0.831 RESID 29 (S): N 111.270 111.270 112.391 -1.121 RESID 29 (S): HA 4.258 4.258 4.642 -0.384 RESID 29 (S): CA 57.830 57.830 58.014 -0.184 RESID 29 (S): CB 60.019 60.019 64.070 -4.051 RESID 29 (S): H 8.075 8.075 7.662 0.413 RESID 30 (Q): N 117.929 117.929 119.367 -1.438 RESID 30 (Q): HA 4.539 4.539 4.646 -0.107 RESID 30 (Q): CA 52.480 52.480 56.888 -4.408 RESID 30 (Q): CB 27.102 27.102 31.464 -4.362 RESID 30 (Q): H 7.795 7.795 8.194 -0.399 RESID 31 (L): N 122.454 122.454 119.493 2.961 RESID 31 (L): HA 4.664 4.664 4.914 -0.250 RESID 31 (L): CA 50.165 50.165 51.781 -1.616 RESID 31 (L): CB 38.701 38.701 41.338 -2.637 RESID 31 (L): H 7.644 7.644 7.654 -0.010 RESID 32 (P): HA 4.862 4.862 4.637 0.225 RESID 32 (P): CA 58.335 58.335 61.399 -3.064 RESID 32 (P): CB 27.508 27.508 31.067 -3.559 RESID 33 (P): HA 4.500 4.500 4.357 0.143 RESID 33 (P): CA 59.699 59.699 64.791 -5.092 RESID 33 (P): CB 28.911 28.911 31.786 -2.875 RESID 34 (E): N 116.183 116.183 116.619 -0.436 RESID 34 (E): HA 4.029 4.029 4.160 -0.131 RESID 34 (E): CA 55.817 55.817 57.497 -1.680 RESID 34 (E): CB 25.254 25.254 28.444 -3.190 RESID 34 (E): H 9.120 9.120 8.453 0.667 RESID 35 (G): N 107.066 107.066 107.458 -0.392 RESID 35 (G): CA 42.921 42.921 45.286 -2.365 RESID 35 (G): H 8.314 8.314 7.526 0.788 RESID 36 (Y): N 119.346 119.346 122.508 -3.162 RESID 36 (Y): HA 4.303 4.303 4.203 0.100 RESID 36 (Y): CA 55.672 55.672 59.415 -3.743 RESID 36 (Y): CB 34.367 34.367 37.562 -3.195 RESID 36 (Y): H 7.781 7.781 7.054 0.727 RESID 37 (V): N 116.348 116.348 118.415 -2.067 RESID 37 (V): HA 3.827 3.827 3.650 0.177 RESID 37 (V): CA 62.520 62.520 65.917 -3.397 RESID 37 (V): CB 28.643 28.643 31.495 -2.852 RESID 37 (V): H 7.378 7.378 7.509 -0.131 RESID 38 (V): N 119.494 119.494 116.590 2.904 RESID 38 (V): HA 3.666 3.666 3.943 -0.277 RESID 38 (V): CA 62.989 62.989 64.951 -1.962 RESID 38 (V): CB 28.817 28.817 32.301 -3.484 RESID 38 (V): H 7.200 7.200 7.699 -0.499 RESID 39 (V): N 117.094 117.094 120.844 -3.750 RESID 39 (V): HA 3.965 3.965 4.162 -0.197 RESID 39 (V): CA 62.333 62.333 64.612 -2.279 RESID 39 (V): CB 28.518 28.518 32.080 -3.562 RESID 39 (V): H 7.163 7.163 7.207 -0.044 RESID 40 (V): N 119.702 119.702 118.887 0.815 RESID 40 (V): HA 3.534 3.534 3.723 -0.189 RESID 40 (V): CA 63.920 63.920 66.001 -2.081 RESID 40 (V): CB 28.382 28.382 30.632 -2.250 RESID 40 (V): H 7.949 7.949 8.577 -0.628 RESID 41 (K): N 122.322 122.322 120.478 1.844 RESID 41 (K): HA 4.047 4.047 4.082 -0.035 RESID 41 (K): CA 56.827 56.827 59.566 -2.740 RESID 41 (K): CB 29.100 29.100 32.458 -3.358 RESID 41 (K): H 8.244 8.244 7.500 0.744 RESID 42 (N): N 118.585 118.585 117.217 1.368 RESID 42 (N): HA 4.574 4.574 4.481 0.093 RESID 42 (N): CA 53.248 53.248 55.715 -2.467 RESID 42 (N): CB 34.435 34.435 38.334 -3.900 RESID 42 (N): H 7.982 7.982 7.923 0.059 RESID 43 (V): N 122.328 122.328 118.594 3.734 RESID 43 (V): HA 3.524 3.524 3.947 -0.423 RESID 43 (V): CA 64.049 64.049 65.366 -1.317 RESID 43 (V): CB 28.236 28.236 31.945 -3.709 RESID 43 (V): H 8.213 8.213 7.665 0.548 RESID 44 (G): N 106.414 106.414 105.580 0.834 RESID 44 (G): CA 44.807 44.807 45.570 -0.763 RESID 44 (G): H 8.349 8.349 7.469 0.880 RESID 45 (L): N 123.430 123.430 120.766 2.664 RESID 45 (L): HA 4.131 4.131 4.374 -0.243 RESID 45 (L): CA 54.728 54.728 56.203 -1.475 RESID 45 (L): CB 38.718 38.718 42.174 -3.456 RESID 45 (L): H 8.203 8.203 7.699 0.504 RESID 46 (T): N 117.096 117.096 112.718 4.378 RESID 46 (T): HA 3.862 3.862 4.185 -0.323 RESID 46 (T): CA 63.646 63.646 65.886 -2.240 RESID 46 (T): CB 65.380 65.380 69.067 -3.687 RESID 46 (T): H 8.098 8.098 7.885 0.213 RESID 47 (L): N 123.627 123.627 119.016 4.611 RESID 47 (L): HA 4.059 4.059 4.467 -0.408 RESID 47 (L): CA 55.041 55.041 57.248 -2.208 RESID 47 (L): CB 38.072 38.072 41.301 -3.229 RESID 47 (L): H 8.665 8.665 7.709 0.956 RESID 48 (R): N 119.322 119.322 117.158 2.164 RESID 48 (R): HA 3.937 3.937 4.158 -0.221 RESID 48 (R): CA 56.798 56.798 58.312 -1.514 RESID 48 (R): CB 26.781 26.781 30.195 -3.413 RESID 48 (R): H 8.123 8.123 7.555 0.568 RESID 49 (K): N 120.295 120.295 117.643 2.652 RESID 49 (K): HA 4.049 4.049 4.355 -0.306 RESID 49 (K): CA 56.712 56.712 57.455 -0.743 RESID 49 (K): CB 29.249 29.249 32.826 -3.577 RESID 49 (K): H 7.685 7.685 7.715 -0.030 RESID 50 (L): N 121.345 121.345 121.201 0.144 RESID 50 (L): HA 4.074 4.074 4.377 -0.303 RESID 50 (L): CA 55.024 55.024 57.372 -2.348 RESID 50 (L): CB 38.309 38.309 41.773 -3.463 RESID 50 (L): H 8.157 8.157 7.578 0.579 RESID 51 (I): N 120.276 120.276 119.588 0.688 RESID 51 (I): HA 3.418 3.418 3.989 -0.571 RESID 51 (I): CA 61.865 61.865 64.691 -2.826 RESID 51 (I): CB 33.184 33.184 37.438 -4.255 RESID 51 (I): H 8.981 8.981 7.601 1.380 RESID 52 (G): N 106.021 106.021 106.183 -0.162 RESID 52 (G): CA 44.625 44.625 46.186 -1.561 RESID 52 (G): H 8.136 8.136 7.743 0.393 RESID 53 (S): N 116.896 116.896 116.220 0.676 RESID 53 (S): HA 4.348 4.348 4.552 -0.204 RESID 53 (S): CA 58.386 58.386 59.984 -1.598 RESID 53 (S): CB 59.840 59.840 64.777 -4.937 RESID 53 (S): H 8.113 8.113 8.031 0.082 RESID 54 (V): N 123.810 123.810 118.821 4.989 RESID 54 (V): HA 3.622 3.622 4.170 -0.548 RESID 54 (V): CA 63.551 63.551 64.375 -0.824 RESID 54 (V): CB 28.573 28.573 32.478 -3.905 RESID 54 (V): H 7.789 7.789 7.604 0.185 RESID 55 (D): N 122.514 122.514 122.063 0.451 RESID 55 (D): HA 4.433 4.433 4.396 0.037 RESID 55 (D): CA 55.059 55.059 57.146 -2.087 RESID 55 (D): CB 36.787 36.787 40.718 -3.932 RESID 55 (D): H 8.626 8.626 7.851 0.775 RESID 56 (D): N 116.790 116.790 119.429 -2.639 RESID 56 (D): HA 4.374 4.374 4.529 -0.155 RESID 56 (D): CA 53.527 53.527 55.941 -2.414 RESID 56 (D): CB 37.783 37.783 40.876 -3.093 RESID 56 (D): H 7.736 7.736 8.625 -0.889 RESID 57 (L): N 118.956 118.956 117.905 1.051 RESID 57 (L): HA 4.363 4.363 4.510 -0.147 RESID 57 (L): CA 52.545 52.545 54.472 -1.927 RESID 57 (L): CB 40.602 40.602 42.837 -2.235 RESID 57 (L): H 7.358 7.358 7.348 0.010 RESID 58 (L): N 119.411 119.411 122.699 -3.288 RESID 58 (L): HA 3.890 3.890 4.071 -0.181 RESID 58 (L): CA 57.257 57.257 60.956 -3.699 RESID 58 (L): CB 37.501 37.501 39.381 -1.880 RESID 58 (L): H 7.842 7.842 7.275 0.567 RESID 59 (P): HA 4.330 4.330 4.388 -0.058 RESID 59 (P): CA 62.566 62.566 64.293 -1.727 RESID 59 (P): CB 28.343 28.343 31.428 -3.085 RESID 60 (S): N 110.513 110.513 113.996 -3.483 RESID 60 (S): HA 4.350 4.350 4.567 -0.217 RESID 60 (S): CA 58.446 58.446 57.943 0.503 RESID 60 (S): CB 61.153 61.153 63.948 -2.795 RESID 60 (S): H 8.117 8.117 7.752 0.365 RESID 61 (L): N 122.023 122.023 121.360 0.663 RESID 61 (L): HA 4.683 4.683 4.779 -0.096 RESID 61 (L): CA 49.389 49.389 51.959 -2.570 RESID 61 (L): CB 37.633 37.633 43.868 -6.235 RESID 61 (L): H 7.802 7.802 7.294 0.508 RESID 62 (P): HA 4.008 4.008 4.623 -0.615 RESID 62 (P): CA 61.194 61.194 62.548 -1.354 RESID 62 (P): CB 28.385 28.385 32.688 -4.303 RESID 63 (S): HA 4.416 4.416 4.521 -0.105 RESID 63 (S): CA 56.891 56.891 58.690 -1.799 RESID 63 (S): CB 59.896 59.896 62.394 -2.498 RESID 63 (S): H 7.985 7.985 8.434 -0.449 RESID 64 (S): N 115.279 115.279 117.084 -1.805 RESID 64 (S): HA 4.255 4.255 4.531 -0.276 RESID 64 (S): CA 57.906 57.906 59.028 -1.122 RESID 64 (S): CB 59.627 59.627 63.570 -3.943 RESID 64 (S): H 8.550 8.550 7.803 0.747 RESID 65 (S): N 117.829 117.829 117.660 0.169 RESID 65 (S): HA 4.541 4.541 4.511 0.030 RESID 65 (S): CA 57.789 57.789 60.507 -2.718 RESID 65 (S): CB 61.171 61.171 63.567 -2.396 RESID 65 (S): H 7.510 7.510 8.186 -0.676 RESID 66 (R): N 120.276 120.276 122.783 -2.507 RESID 66 (R): HA 3.742 3.742 3.953 -0.211 RESID 66 (R): CA 57.510 57.510 60.572 -3.062 RESID 66 (R): CB 26.890 26.890 30.043 -3.153 RESID 66 (R): H 7.804 7.804 7.485 0.319 RESID 67 (T): N 113.506 113.506 110.911 2.595 RESID 67 (T): HA 3.974 3.974 4.217 -0.243 RESID 67 (T): CA 63.482 63.482 65.068 -1.586 RESID 67 (T): CB 65.385 65.385 67.784 -2.399 RESID 67 (T): H 7.995 7.995 8.483 -0.488 RESID 68 (E): N 122.251 122.251 122.429 -0.178 RESID 68 (E): HA 4.121 4.121 4.185 -0.064 RESID 68 (E): CA 56.197 56.197 58.777 -2.580 RESID 68 (E): CB 26.520 26.520 29.270 -2.750 RESID 68 (E): H 7.907 7.907 7.709 0.198 RESID 69 (I): N 121.022 121.022 120.612 0.410 RESID 69 (I): HA 3.493 3.493 3.630 -0.137 RESID 69 (I): CA 62.668 62.668 65.971 -3.303 RESID 69 (I): CB 34.837 34.837 37.773 -2.936 RESID 69 (I): H 7.907 7.907 8.216 -0.309 RESID 70 (E): N 120.946 120.946 119.424 1.522 RESID 70 (E): HA 4.498 4.498 4.012 0.486 RESID 70 (E): CA 56.082 56.082 59.645 -3.563 RESID 70 (E): CB 26.601 26.601 29.425 -2.824 RESID 70 (E): H 8.932 8.932 7.932 1.000 RESID 71 (G): N 106.288 106.288 104.731 1.557 RESID 71 (G): CA 44.197 44.197 45.833 -1.636 RESID 71 (G): H 8.049 8.049 7.731 0.318 RESID 72 (T): N 119.521 119.521 118.729 0.792 RESID 72 (T): HA 4.106 4.106 4.300 -0.194 RESID 72 (T): CA 63.268 63.268 66.096 -2.828 RESID 72 (T): CB 65.029 65.029 69.120 -4.091 RESID 72 (T): H 7.943 7.943 7.680 0.263 RESID 73 (Q): N 122.305 122.305 119.327 2.978 RESID 73 (Q): HA 3.773 3.773 3.965 -0.192 RESID 73 (Q): CA 57.686 57.686 59.001 -1.315 RESID 73 (Q): CB 27.041 27.041 28.440 -1.399 RESID 73 (Q): H 8.472 8.472 8.532 -0.060 RESID 74 (K): N 117.470 117.470 117.032 0.438 RESID 74 (K): HA 4.045 4.045 4.153 -0.108 RESID 74 (K): CA 56.876 56.876 58.643 -1.767 RESID 74 (K): CB 28.951 28.951 31.736 -2.785 RESID 74 (K): H 7.769 7.769 8.012 -0.243 RESID 75 (L): N 121.770 121.770 119.016 2.754 RESID 75 (L): HA 4.066 4.066 4.278 -0.212 RESID 75 (L): CA 54.945 54.945 57.193 -2.248 RESID 75 (L): CB 38.549 38.549 41.331 -2.781 RESID 75 (L): H 7.670 7.670 7.251 0.419 RESID 76 (L): N 118.590 118.590 119.664 -1.074 RESID 76 (L): HA 4.111 4.111 4.549 -0.438 RESID 76 (L): CA 55.200 55.200 57.074 -1.873 RESID 76 (L): CB 38.446 38.446 41.549 -3.103 RESID 76 (L): H 7.985 7.985 7.836 0.149 RESID 77 (N): N 116.292 116.292 115.211 1.081 RESID 77 (N): HA 4.448 4.448 4.759 -0.311 RESID 77 (N): CA 53.609 53.609 54.334 -0.724 RESID 77 (N): CB 35.496 35.496 39.053 -3.557 RESID 77 (N): H 7.620 7.620 7.682 -0.062 RESID 78 (K): N 124.328 124.328 120.187 4.141 RESID 78 (K): HA 4.092 4.092 4.468 -0.376 RESID 78 (K): CA 56.706 56.706 57.035 -0.329 RESID 78 (K): CB 28.745 28.745 33.131 -4.386 RESID 78 (K): H 7.939 7.939 8.048 -0.109 RESID 79 (D): N 120.664 120.664 119.697 0.967 RESID 79 (D): HA 4.333 4.333 4.418 -0.085 RESID 79 (D): CA 52.584 52.584 57.162 -4.578 RESID 79 (D): CB 35.446 35.446 40.970 -5.524 RESID 79 (D): H 9.135 9.135 7.874 1.261 RESID 80 (L): N 122.863 122.863 113.739 9.124 RESID 80 (L): HA 4.065 4.065 4.632 -0.567 RESID 80 (L): CA 55.030 55.030 55.646 -0.616 RESID 80 (L): CB 37.735 37.735 40.596 -2.861 RESID 80 (L): H 8.397 8.397 7.683 0.714 RESID 81 (A): N 121.604 121.604 123.493 -1.889 RESID 81 (A): HA 4.027 4.027 4.042 -0.015 RESID 81 (A): CA 52.448 52.448 55.187 -2.739 RESID 81 (A): CB 14.402 14.402 18.244 -3.842 RESID 81 (A): H 7.730 7.730 8.219 -0.489 RESID 82 (E): N 118.196 118.196 117.352 0.844 RESID 82 (E): HA 4.289 4.289 4.158 0.131 RESID 82 (E): CA 55.821 55.821 58.350 -2.529 RESID 82 (E): CB 26.299 26.299 29.692 -3.393 RESID 82 (E): H 8.223 8.223 7.766 0.457 RESID 83 (L): N 121.033 121.033 122.216 -1.183 RESID 83 (L): HA 3.955 3.955 4.129 -0.174 RESID 83 (L): CA 55.624 55.624 57.630 -2.006 RESID 83 (L): CB 38.483 38.483 41.910 -3.427 RESID 83 (L): H 7.905 7.905 7.623 0.282 RESID 84 (I): N 119.483 119.483 118.222 1.261 RESID 84 (I): HA 3.560 3.560 3.518 0.042 RESID 84 (I): CA 62.834 62.834 65.873 -3.039 RESID 84 (I): CB 34.702 34.702 37.440 -2.738 RESID 84 (I): H 8.534 8.534 8.191 0.343 RESID 85 (N): N 118.591 118.591 117.612 0.979 RESID 85 (N): HA 4.454 4.454 4.416 0.038 RESID 85 (N): CA 53.765 53.765 55.912 -2.147 RESID 85 (N): CB 35.462 35.462 38.337 -2.875 RESID 85 (N): H 8.154 8.154 7.802 0.352 RESID 86 (K): N 117.823 117.823 119.184 -1.361 RESID 86 (K): HA 4.097 4.097 4.163 -0.066 RESID 86 (K): CA 54.888 54.888 58.156 -3.268 RESID 86 (K): CB 28.268 28.268 32.385 -4.117 RESID 86 (K): H 8.533 8.533 7.664 0.869 RESID 87 (M): N 122.900 122.900 120.066 2.834 RESID 87 (M): HA 4.386 4.386 4.339 0.047 RESID 87 (M): CA 56.165 56.165 57.371 -1.206 RESID 87 (M): CB 29.519 29.519 32.432 -2.913 RESID 87 (M): H 8.739 8.739 7.661 1.078 RESID 88 (R): N 119.722 119.722 117.324 2.398 RESID 88 (R): HA 4.119 4.119 4.057 0.062 RESID 88 (R): CA 56.287 56.287 58.765 -2.478 RESID 88 (R): CB 26.511 26.511 29.753 -3.243 RESID 88 (R): H 8.291 8.291 7.795 0.496 RESID 89 (L): N 119.699 119.699 117.252 2.447 RESID 89 (L): HA 4.072 4.072 4.412 -0.340 RESID 89 (L): CA 54.821 54.821 55.431 -0.610 RESID 89 (L): CB 38.657 38.657 41.880 -3.223 RESID 89 (L): H 7.754 7.754 7.357 0.397 RESID 90 (A): N 122.323 122.323 121.829 0.494 RESID 90 (A): HA 4.035 4.035 4.155 -0.120 RESID 90 (A): CA 52.219 52.219 54.334 -2.115 RESID 90 (A): CB 14.806 14.806 19.510 -4.704 RESID 90 (A): H 8.146 8.146 7.623 0.523 RESID 91 (Q): N 116.848 116.848 117.029 -0.181 RESID 91 (Q): HA 3.996 3.996 4.147 -0.151 RESID 91 (Q): CA 55.339 55.339 55.928 -0.589 RESID 91 (Q): CB 26.112 26.112 28.577 -2.465 RESID 91 (Q): H 8.235 8.235 7.809 0.426 RESID 92 (Q): N 118.019 118.019 120.157 -2.138 RESID 92 (Q): HA 4.135 4.135 4.099 0.036 RESID 92 (Q): CA 54.773 54.773 56.586 -1.813 RESID 92 (Q): CB 26.012 26.012 29.188 -3.176 RESID 92 (Q): H 8.045 8.045 7.843 0.202 RESID 93 (N): N 115.968 115.968 123.239 -7.271 RESID 93 (N): HA 4.807 4.807 4.628 0.179 RESID 93 (N): CA 50.779 50.779 53.799 -3.020 RESID 93 (N): CB 35.656 35.656 37.522 -1.866 RESID 93 (N): H 7.823 7.823 8.803 -0.980 RESID 94 (A): N 123.239 123.239 126.976 -3.737 RESID 94 (A): HA 4.288 4.288 4.665 -0.377 RESID 94 (A): CA 51.725 51.725 51.460 0.265 RESID 94 (A): CB 16.092 16.092 20.487 -4.395 RESID 94 (A): H 7.645 7.645 8.111 -0.466 RESID 95 (V): N 111.959 111.959 116.216 -4.257 RESID 95 (V): HA 4.453 4.453 4.318 0.135 RESID 95 (V): CA 58.251 58.251 62.351 -4.100 RESID 95 (V): CB 28.512 28.512 31.711 -3.199 RESID 95 (V): H 7.891 7.891 8.479 -0.588 RESID 96 (T): N 113.698 113.698 115.507 -1.809 RESID 96 (T): HA 4.631 4.631 4.481 0.150 RESID 96 (T): CA 58.630 58.630 60.982 -2.352 RESID 96 (T): CB 68.174 68.174 70.136 -1.962 RESID 96 (T): H 7.773 7.773 7.412 0.361 RESID 98 (L): N 122.520 122.520 125.050 -2.530 RESID 98 (L): HA 4.509 4.509 4.721 -0.212 RESID 98 (L): CA 51.924 51.924 55.439 -3.515 RESID 98 (L): CB 39.400 39.400 43.965 -4.565 RESID 98 (L): H 7.929 7.929 8.171 -0.242 RESID 99 (S): N 116.908 116.908 117.299 -0.391 RESID 99 (S): HA 4.063 4.063 4.064 -0.001 RESID 99 (S): CA 57.959 57.959 61.879 -3.920 RESID 99 (S): CB 60.553 60.553 62.751 -2.198 RESID 99 (S): H 7.890 7.890 8.615 -0.725 RESID 100 (E): N 120.438 120.438 119.038 1.400 RESID 100 (E): HA 4.048 4.048 4.077 -0.029 RESID 100 (E): CA 56.661 56.661 59.553 -2.892 RESID 100 (E): CB 26.074 26.074 29.326 -3.252 RESID 100 (E): H 8.483 8.483 8.583 -0.100 RESID 101 (E): N 121.245 121.245 120.404 0.841 RESID 101 (E): HA 4.118 4.118 4.119 -0.001 RESID 101 (E): CA 56.036 56.036 58.947 -2.911 RESID 101 (E): CB 26.068 26.068 29.621 -3.553 RESID 101 (E): H 8.265 8.265 7.977 0.288 RESID 102 (A): N 121.752 121.752 121.636 0.116 RESID 102 (A): HA 4.090 4.090 4.137 -0.047 RESID 102 (A): CA 52.069 52.069 54.713 -2.644 RESID 102 (A): CB 15.195 15.195 18.217 -3.022 RESID 102 (A): H 8.299 8.299 8.617 -0.318 RESID 103 (K): N 119.164 119.164 119.658 -0.494 RESID 103 (K): HA 3.776 3.776 4.018 -0.242 RESID 103 (K): CA 57.444 57.444 59.523 -2.079 RESID 103 (K): CB 29.058 29.058 32.374 -3.316 RESID 103 (K): H 8.162 8.162 8.122 0.040 RESID 104 (R): N 119.658 119.658 117.387 2.271 RESID 104 (R): HA 3.938 3.938 4.194 -0.256 RESID 104 (R): CA 56.860 56.860 58.716 -1.856 RESID 104 (R): CB 26.574 26.574 29.714 -3.140 RESID 104 (R): H 8.124 8.124 7.512 0.612 RESID 105 (Q): N 118.041 118.041 119.530 -1.489 RESID 105 (Q): HA 4.119 4.119 4.104 0.015 RESID 105 (Q): CA 56.087 56.087 57.927 -1.840 RESID 105 (Q): CB 25.114 25.114 27.903 -2.789 RESID 105 (Q): H 8.239 8.239 7.964 0.275 RESID 106 (M): N 120.652 120.652 120.227 0.425 RESID 106 (M): HA 3.874 3.874 4.150 -0.276 RESID 106 (M): CA 56.806 56.806 59.103 -2.297 RESID 106 (M): CB 29.684 29.684 32.552 -2.868 RESID 106 (M): H 8.018 8.018 8.145 -0.127 RESID 107 (L): N 121.392 121.392 119.639 1.753 RESID 107 (L): HA 3.975 3.975 4.076 -0.101 RESID 107 (L): CA 55.240 55.240 57.421 -2.181 RESID 107 (L): CB 37.729 37.729 41.767 -4.038 RESID 107 (L): H 8.347 8.347 7.608 0.739 RESID 108 (T): N 118.592 118.592 114.854 3.738 RESID 108 (T): HA 4.001 4.001 3.977 0.024 RESID 108 (T): CA 63.629 63.629 66.162 -2.533 RESID 108 (T): CB 65.560 65.560 68.696 -3.136 RESID 108 (T): H 8.554 8.554 7.614 0.940 RESID 109 (A): N 123.471 123.471 122.671 0.800 RESID 109 (A): HA 4.248 4.248 4.559 -0.311 RESID 109 (A): CA 51.865 51.865 53.317 -1.452 RESID 109 (A): CB 15.003 15.003 19.493 -4.490 RESID 109 (A): H 7.931 7.931 7.805 0.126 RESID 110 (S): N 116.087 116.087 115.671 0.416 RESID 110 (S): HA 4.048 4.048 4.077 -0.029 RESID 110 (S): CA 59.406 59.406 62.218 -2.812 RESID 110 (S): CB 59.468 59.468 62.809 -3.341 RESID 110 (S): H 8.362 8.362 7.470 0.892 RESID 111 (H): N 123.445 123.445 120.978 2.467 RESID 111 (H): HA 4.256 4.256 4.274 -0.018 RESID 111 (H): CA 57.122 57.122 59.682 -2.560 RESID 111 (H): CB 26.863 26.863 29.607 -2.744 RESID 111 (H): H 8.022 8.022 7.738 0.284 RESID 112 (T): N 115.601 115.601 115.167 0.434 RESID 112 (T): HA 3.674 3.674 4.029 -0.355 RESID 112 (T): CA 63.525 63.525 66.354 -2.829 RESID 112 (T): CB 66.081 66.081 67.983 -1.902 RESID 112 (T): H 8.185 8.185 7.512 0.673 RESID 113 (L): N 119.695 119.695 119.109 0.586 RESID 113 (L): HA 4.258 4.258 4.160 0.098 RESID 113 (L): CA 55.454 55.454 57.389 -1.935 RESID 113 (L): CB 39.351 39.351 41.472 -2.121 RESID 113 (L): H 7.129 7.129 7.856 -0.727 RESID 114 (A): N 119.562 119.562 119.127 0.435 RESID 114 (A): HA 3.835 3.835 4.359 -0.524 RESID 114 (A): CA 52.446 52.446 53.639 -1.194 RESID 114 (A): CB 15.110 15.110 19.788 -4.678 RESID 114 (A): H 7.474 7.474 7.733 -0.259 RESID 115 (V): N 120.076 120.076 117.330 2.746 RESID 115 (V): HA 3.420 3.420 3.868 -0.448 RESID 115 (V): CA 63.466 63.466 64.101 -0.635 RESID 115 (V): CB 28.592 28.592 30.931 -2.339 RESID 115 (V): H 8.088 8.088 7.975 0.113 RESID 116 (D): N 120.644 120.644 119.345 1.299 RESID 116 (D): HA 4.535 4.535 4.420 0.115 RESID 116 (D): CA 54.112 54.112 56.417 -2.305 RESID 116 (D): CB 35.328 35.328 40.273 -4.945 RESID 116 (D): H 8.538 8.538 8.599 -0.061 RESID 117 (A): N 124.024 124.024 121.267 2.757 RESID 117 (A): HA 3.957 3.957 4.288 -0.331 RESID 117 (A): CA 52.394 52.394 54.218 -1.824 RESID 117 (A): CB 15.116 15.116 18.899 -3.783 RESID 117 (A): H 8.441 8.441 7.328 1.113 RESID 118 (K): N 118.777 118.777 119.118 -0.341 RESID 118 (K): HA 3.932 3.932 4.270 -0.338 RESID 118 (K): CA 56.394 56.394 58.293 -1.899 RESID 118 (K): CB 28.451 28.451 32.202 -3.751 RESID 118 (K): H 7.633 7.633 7.471 0.162 RESID 119 (N): N 119.142 119.142 118.557 0.585 RESID 119 (N): HA 4.533 4.533 4.477 0.056 RESID 119 (N): CA 52.995 52.995 55.761 -2.766 RESID 119 (N): CB 34.084 34.084 38.208 -4.124 RESID 119 (N): H 8.224 8.224 7.810 0.414 RESID 120 (L): N 123.090 123.090 121.130 1.960 RESID 120 (L): HA 4.117 4.117 4.252 -0.135 RESID 120 (L): CA 55.325 55.325 57.408 -2.083 RESID 120 (L): CB 37.463 37.463 42.258 -4.795 RESID 120 (L): H 8.112 8.112 7.459 0.653 RESID 121 (L): N 120.452 120.452 120.101 0.351 RESID 121 (L): HA 3.835 3.835 3.874 -0.039 RESID 121 (L): CA 55.202 55.202 58.059 -2.857 RESID 121 (L): CB 38.602 38.602 41.767 -3.165 RESID 121 (L): H 7.838 7.838 7.512 0.326 RESID 122 (D): N 117.456 117.456 119.277 -1.821 RESID 122 (D): HA 4.371 4.371 4.317 0.054 RESID 122 (D): CA 54.605 54.605 57.444 -2.838 RESID 122 (D): CB 37.188 37.188 40.562 -3.374 RESID 122 (D): H 8.255 8.255 7.955 0.300 RESID 123 (A): N 122.347 122.347 120.593 1.754 RESID 123 (A): HA 4.172 4.172 4.172 -0.000 RESID 123 (A): CA 52.081 52.081 54.434 -2.353 RESID 123 (A): CB 15.170 15.170 18.777 -3.607 RESID 123 (A): H 7.954 7.954 7.602 0.352 RESID 124 (V): N 121.576 121.576 118.902 2.674 RESID 124 (V): HA 3.512 3.512 3.635 -0.123 RESID 124 (V): CA 64.113 64.113 67.239 -3.126 RESID 124 (V): CB 28.266 28.266 31.716 -3.450 RESID 124 (V): H 8.626 8.626 7.900 0.726 RESID 125 (D): N 121.207 121.207 120.570 0.637 RESID 125 (D): HA 4.315 4.315 4.441 -0.126 RESID 125 (D): CA 54.782 54.782 57.636 -2.854 RESID 125 (D): CB 36.847 36.847 40.978 -4.131 RESID 125 (D): H 9.157 9.157 8.413 0.744 RESID 126 (Q): N 117.824 117.824 117.379 0.445 RESID 126 (Q): HA 4.059 4.059 4.145 -0.086 RESID 126 (Q): CA 55.444 55.444 57.620 -2.176 RESID 126 (Q): CB 25.930 25.930 28.074 -2.144 RESID 126 (Q): H 8.124 8.124 7.660 0.464 RESID 127 (A): N 122.709 122.709 123.690 -0.981 RESID 127 (A): HA 4.160 4.160 4.023 0.137 RESID 127 (A): CA 52.033 52.033 55.001 -2.968 RESID 127 (A): CB 17.106 17.106 18.128 -1.022 RESID 127 (A): H 7.950 7.950 7.539 0.411 RESID 128 (K): N 117.083 117.083 118.168 -1.085 RESID 128 (K): HA 3.823 3.823 4.068 -0.245 RESID 128 (K): CA 56.968 56.968 58.633 -1.665 RESID 128 (K): CB 29.792 29.792 32.072 -2.280 RESID 128 (K): H 8.412 8.412 8.066 0.346 RESID 129 (V): N 119.512 119.512 118.962 0.550 RESID 129 (V): HA 3.763 3.763 3.823 -0.060 RESID 129 (V): CA 63.073 63.073 65.665 -2.592 RESID 129 (V): CB 28.644 28.644 31.899 -3.255 RESID 129 (V): H 7.685 7.685 7.301 0.384 RESID 130 (L): N 120.658 120.658 120.101 0.557 RESID 130 (L): HA 4.101 4.101 4.037 0.064 RESID 130 (L): CA 54.457 54.457 57.075 -2.618 RESID 130 (L): CB 38.802 38.802 41.154 -2.352 RESID 130 (L): H 7.795 7.795 7.639 0.156 RESID 131 (A): N 120.271 120.271 122.437 -2.166 RESID 131 (A): HA 4.237 4.237 4.001 0.236 RESID 131 (A): CA 50.207 50.207 55.167 -4.960 RESID 131 (A): CB 16.125 16.125 18.415 -2.290 RESID 131 (A): H 8.018 8.018 8.522 -0.504 RESID 132 (N): N 115.024 115.024 114.471 0.553 RESID 132 (N): HA 4.612 4.612 4.475 0.137 RESID 132 (N): CA 51.078 51.078 55.062 -3.983 RESID 132 (N): CB 35.462 35.462 37.958 -2.496 RESID 132 (N): H 7.831 7.831 8.084 -0.253 RESID 133 (L): N 119.337 119.337 119.193 0.144 RESID 133 (L): HA 4.341 4.341 4.079 0.262 RESID 133 (L): CA 52.302 52.302 55.990 -3.688 RESID 133 (L): CB 39.555 39.555 41.942 -2.387 RESID 133 (L): H 7.927 7.927 7.209 0.718 RESID 134 (A): N 123.399 123.399 120.320 3.079 RESID 134 (A): HA 4.318 4.318 4.200 0.118 RESID 134 (A): CA 49.341 49.341 51.843 -2.502 RESID 134 (A): CB 16.455 16.455 19.924 -3.469 RESID 134 (A): H 7.798 7.798 7.310 0.488 N HA C CA CB H RESID 3 (L): 0.260 0.227 ----- -3.441 -1.028 -0.763 RESID 4 (D): 0.276 -0.237 ----- -2.725 -3.030 0.155 RESID 5 (R): -2.155 -0.454 ----- -3.768 -4.061 0.118 RESID 6 (T): 0.309 -0.613 ----- 1.236 -4.164 -0.170 RESID 7 (D): -0.933 -0.198 ----- -2.538 -3.881 0.160 RESID 8 (D): -1.940 -0.140 ----- -3.726 -0.689 -1.011 RESID 9 (L): 3.242 0.056 ----- -3.203 -2.859 0.761 RESID 10 (V): 1.599 -0.057 ----- -2.110 -3.141 0.114 RESID 11 (Y): 1.020 -0.545 ----- -0.906 -2.830 -0.302 RESID 12 (L): -0.095 0.152 ----- -1.243 -1.765 0.915 RESID 13 (N): 0.595 -0.222 ----- -2.120 -4.130 0.802 RESID 14 (V): 3.852 -0.174 ----- -0.485 -2.388 1.202 RESID 15 (M): -4.117 0.296 ----- -6.017 -3.092 0.874 RESID 16 (E): 1.593 0.241 ----- -3.044 -2.787 0.195 RESID 17 (L): 1.452 0.037 ----- -2.791 -3.358 0.461 RESID 18 (V): 2.528 -0.338 ----- -1.116 -2.596 0.993 RESID 19 (R): 0.133 -0.283 ----- -0.684 -3.441 0.658 RESID 20 (A): -0.358 -0.148 ----- -2.539 -3.409 -0.283 RESID 21 (V): 2.035 -0.377 ----- 0.508 -3.771 0.941 RESID 22 (L): 3.439 -0.140 ----- -1.384 -4.463 0.611 RESID 23 (E): -0.191 0.065 ----- -3.157 -3.097 0.159 RESID 24 (L): 5.764 -0.386 ----- -0.529 -3.095 -0.087 RESID 25 (K): -2.185 -0.201 ----- -2.215 -3.606 0.608 RESID 26 (N): -1.177 -0.018 ----- -3.363 -3.301 0.154 RESID 27 (E): -0.435 -0.077 ----- -1.296 -1.977 0.485 RESID 28 (L): -0.940 -0.014 ----- -1.581 -3.034 0.831 RESID 29 (S): -1.121 -0.384 ----- -0.184 -4.051 0.413 RESID 30 (Q): -1.438 -0.107 ----- -4.408 -4.362 -0.399 RESID 31 (L): 2.961 -0.250 ----- -1.616 -2.637 -0.010 RESID 32 (P): ----- 0.225 ----- -3.064 -3.559 ----- RESID 33 (P): ----- 0.143 ----- -5.092 -2.875 ----- RESID 34 (E): -0.436 -0.131 ----- -1.680 -3.190 0.667 RESID 35 (G): -0.392 ----- ----- -2.365 ----- 0.788 RESID 36 (Y): -3.162 0.100 ----- -3.743 -3.195 0.727 RESID 37 (V): -2.067 0.177 ----- -3.397 -2.852 -0.131 RESID 38 (V): 2.904 -0.277 ----- -1.962 -3.484 -0.499 RESID 39 (V): -3.750 -0.197 ----- -2.279 -3.562 -0.044 RESID 40 (V): 0.815 -0.189 ----- -2.081 -2.250 -0.628 RESID 41 (K): 1.844 -0.035 ----- -2.740 -3.358 0.744 RESID 42 (N): 1.368 0.093 ----- -2.467 -3.900 0.059 RESID 43 (V): 3.734 -0.423 ----- -1.317 -3.709 0.548 RESID 44 (G): 0.834 ----- ----- -0.763 ----- 0.880 RESID 45 (L): 2.664 -0.243 ----- -1.475 -3.456 0.504 RESID 46 (T): 4.378 -0.323 ----- -2.240 -3.687 0.213 RESID 47 (L): 4.611 -0.408 ----- -2.208 -3.229 0.956 RESID 48 (R): 2.164 -0.221 ----- -1.514 -3.413 0.568 RESID 49 (K): 2.652 -0.306 ----- -0.743 -3.577 -0.030 RESID 50 (L): 0.144 -0.303 ----- -2.348 -3.463 0.579 RESID 51 (I): 0.688 -0.571 ----- -2.826 -4.255 1.380 RESID 52 (G): -0.162 ----- ----- -1.561 ----- 0.393 RESID 53 (S): 0.676 -0.204 ----- -1.598 -4.937 0.082 RESID 54 (V): 4.989 -0.548 ----- -0.824 -3.905 0.185 RESID 55 (D): 0.451 0.037 ----- -2.087 -3.932 0.775 RESID 56 (D): -2.639 -0.155 ----- -2.414 -3.093 -0.889 RESID 57 (L): 1.051 -0.147 ----- -1.927 -2.235 0.010 RESID 58 (L): -3.288 -0.181 ----- -3.699 -1.880 0.567 RESID 59 (P): ----- -0.058 ----- -1.727 -3.085 ----- RESID 60 (S): -3.483 -0.217 ----- 0.503 -2.795 0.365 RESID 61 (L): 0.663 -0.096 ----- -2.570 -6.235 0.508 RESID 62 (P): ----- -0.615 ----- -1.354 -4.303 ----- RESID 63 (S): ----- -0.105 ----- -1.799 -2.498 -0.449 RESID 64 (S): -1.805 -0.276 ----- -1.122 -3.943 0.747 RESID 65 (S): 0.169 0.030 ----- -2.718 -2.396 -0.676 RESID 66 (R): -2.507 -0.211 ----- -3.062 -3.153 0.319 RESID 67 (T): 2.595 -0.243 ----- -1.586 -2.399 -0.488 RESID 68 (E): -0.178 -0.064 ----- -2.580 -2.750 0.198 RESID 69 (I): 0.410 -0.137 ----- -3.303 -2.936 -0.309 RESID 70 (E): 1.522 0.486 ----- -3.563 -2.824 1.000 RESID 71 (G): 1.557 ----- ----- -1.636 ----- 0.318 RESID 72 (T): 0.792 -0.194 ----- -2.828 -4.091 0.263 RESID 73 (Q): 2.978 -0.192 ----- -1.315 -1.399 -0.060 RESID 74 (K): 0.438 -0.108 ----- -1.767 -2.785 -0.243 RESID 75 (L): 2.754 -0.212 ----- -2.248 -2.781 0.419 RESID 76 (L): -1.074 -0.438 ----- -1.873 -3.103 0.149 RESID 77 (N): 1.081 -0.311 ----- -0.724 -3.557 -0.062 RESID 78 (K): 4.141 -0.376 ----- -0.329 -4.386 -0.109 RESID 79 (D): 0.967 -0.085 ----- -4.578 -5.524 1.261 RESID 80 (L): 9.124 -0.567 ----- -0.616 -2.861 0.714 RESID 81 (A): -1.889 -0.015 ----- -2.739 -3.842 -0.489 RESID 82 (E): 0.844 0.131 ----- -2.529 -3.393 0.457 RESID 83 (L): -1.183 -0.174 ----- -2.006 -3.427 0.282 RESID 84 (I): 1.261 0.042 ----- -3.039 -2.738 0.343 RESID 85 (N): 0.979 0.038 ----- -2.147 -2.875 0.352 RESID 86 (K): -1.361 -0.066 ----- -3.268 -4.117 0.869 RESID 87 (M): 2.834 0.047 ----- -1.206 -2.913 1.078 RESID 88 (R): 2.398 0.062 ----- -2.478 -3.243 0.496 RESID 89 (L): 2.447 -0.340 ----- -0.610 -3.223 0.397 RESID 90 (A): 0.494 -0.120 ----- -2.115 -4.704 0.523 RESID 91 (Q): -0.181 -0.151 ----- -0.589 -2.465 0.426 RESID 92 (Q): -2.138 0.036 ----- -1.813 -3.176 0.202 RESID 93 (N): -7.271 0.179 ----- -3.020 -1.866 -0.980 RESID 94 (A): -3.737 -0.377 ----- 0.265 -4.395 -0.466 RESID 95 (V): -4.257 0.135 ----- -4.100 -3.199 -0.588 RESID 96 (T): -1.809 0.150 ----- -2.352 -1.962 0.361 RESID 98 (L): -2.530 -0.212 ----- -3.515 -4.565 -0.242 RESID 99 (S): -0.391 -0.001 ----- -3.920 -2.198 -0.725 RESID 100 (E): 1.400 -0.029 ----- -2.892 -3.252 -0.100 RESID 101 (E): 0.841 -0.001 ----- -2.911 -3.553 0.288 RESID 102 (A): 0.116 -0.047 ----- -2.644 -3.022 -0.318 RESID 103 (K): -0.494 -0.242 ----- -2.079 -3.316 0.040 RESID 104 (R): 2.271 -0.256 ----- -1.856 -3.140 0.612 RESID 105 (Q): -1.489 0.015 ----- -1.840 -2.789 0.275 RESID 106 (M): 0.425 -0.276 ----- -2.297 -2.868 -0.127 RESID 107 (L): 1.753 -0.101 ----- -2.181 -4.038 0.739 RESID 108 (T): 3.738 0.024 ----- -2.533 -3.136 0.940 RESID 109 (A): 0.800 -0.311 ----- -1.452 -4.490 0.126 RESID 110 (S): 0.416 -0.029 ----- -2.812 -3.341 0.892 RESID 111 (H): 2.467 -0.018 ----- -2.560 -2.744 0.284 RESID 112 (T): 0.434 -0.355 ----- -2.829 -1.902 0.673 RESID 113 (L): 0.586 0.098 ----- -1.935 -2.121 -0.727 RESID 114 (A): 0.435 -0.524 ----- -1.194 -4.678 -0.259 RESID 115 (V): 2.746 -0.448 ----- -0.635 -2.339 0.113 RESID 116 (D): 1.299 0.115 ----- -2.305 -4.945 -0.061 RESID 117 (A): 2.757 -0.331 ----- -1.824 -3.783 1.113 RESID 118 (K): -0.341 -0.338 ----- -1.899 -3.751 0.162 RESID 119 (N): 0.585 0.056 ----- -2.766 -4.124 0.414 RESID 120 (L): 1.960 -0.135 ----- -2.083 -4.795 0.653 RESID 121 (L): 0.351 -0.039 ----- -2.857 -3.165 0.326 RESID 122 (D): -1.821 0.054 ----- -2.838 -3.374 0.300 RESID 123 (A): 1.754 -0.000 ----- -2.353 -3.607 0.352 RESID 124 (V): 2.674 -0.123 ----- -3.126 -3.450 0.726 RESID 125 (D): 0.637 -0.126 ----- -2.854 -4.131 0.744 RESID 126 (Q): 0.445 -0.086 ----- -2.176 -2.144 0.464 RESID 127 (A): -0.981 0.137 ----- -2.968 -1.022 0.411 RESID 128 (K): -1.085 -0.245 ----- -1.665 -2.280 0.346 RESID 129 (V): 0.550 -0.060 ----- -2.592 -3.255 0.384 RESID 130 (L): 0.557 0.064 ----- -2.618 -2.352 0.156 RESID 131 (A): -2.166 0.236 ----- -4.960 -2.290 -0.504 RESID 132 (N): 0.553 0.137 ----- -3.983 -2.496 -0.253 RESID 133 (L): 0.144 0.262 ----- -3.688 -2.387 0.718 RESID 134 (A): 3.079 0.118 ----- -2.502 -3.469 0.488 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 127 Average Difference: -0.505 +/- 2.256 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 136 Average Difference: 0.120 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.504 ppm Count: 132 Average Difference: 2.231 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 3.348 ppm Count: 128 Average Difference: 3.232 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 128 Average Difference: -0.263 +/- 0.502 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 117.375 0.256 RESID 2 (N): HA 4.616 4.616 4.485 0.131 RESID 2 (N): CA 50.034 50.034 53.687 -3.653 RESID 2 (N): CB 35.343 35.343 37.734 -2.391 RESID 2 (N): H 8.308 8.308 8.635 -0.327 RESID 3 (L): N 122.294 122.294 119.764 2.530 RESID 3 (L): HA 4.243 4.243 4.503 -0.260 RESID 3 (L): CA 51.936 51.936 54.823 -2.887 RESID 3 (L): CB 39.287 39.287 42.024 -2.737 RESID 3 (L): H 7.915 7.915 7.861 0.054 RESID 4 (D): N 121.420 121.420 123.143 -1.723 RESID 4 (D): HA 4.475 4.475 4.770 -0.295 RESID 4 (D): CA 51.150 51.150 53.636 -2.486 RESID 4 (D): CB 37.933 37.933 39.568 -1.635 RESID 4 (D): H 8.397 8.397 8.405 -0.008 RESID 5 (R): N 122.334 122.334 121.372 0.962 RESID 5 (R): HA 4.228 4.228 4.232 -0.004 RESID 5 (R): CA 51.530 51.530 56.563 -5.033 RESID 5 (R): CB 27.182 27.182 29.548 -2.366 RESID 5 (R): H 8.471 8.471 7.791 0.680 RESID 6 (T): N 116.759 116.759 116.595 0.164 RESID 6 (T): HA 3.835 3.835 4.514 -0.679 RESID 6 (T): CA 62.418 62.418 61.167 1.251 RESID 6 (T): CB 65.684 65.684 70.516 -4.832 RESID 6 (T): H 8.228 8.228 7.811 0.417 RESID 7 (D): N 120.457 120.457 123.048 -2.591 RESID 7 (D): HA 4.553 4.553 4.877 -0.324 RESID 7 (D): CA 51.185 51.185 53.929 -2.744 RESID 7 (D): CB 37.478 37.478 41.645 -4.167 RESID 7 (D): H 8.555 8.555 8.636 -0.081 RESID 8 (D): N 118.958 118.958 118.145 0.813 RESID 8 (D): HA 4.628 4.628 4.860 -0.232 RESID 8 (D): CA 49.884 49.884 53.168 -3.284 RESID 8 (D): CB 38.699 38.699 42.716 -4.017 RESID 8 (D): H 7.392 7.392 8.060 -0.668 RESID 9 (L): N 125.523 125.523 120.164 5.359 RESID 9 (L): HA 4.092 4.092 4.088 0.004 RESID 9 (L): CA 54.660 54.660 57.438 -2.778 RESID 9 (L): CB 38.837 38.837 41.809 -2.971 RESID 9 (L): H 8.281 8.281 8.625 -0.344 RESID 10 (V): N 119.407 119.407 118.037 1.370 RESID 10 (V): HA 3.628 3.628 3.682 -0.054 RESID 10 (V): CA 63.749 63.749 65.582 -1.833 RESID 10 (V): CB 27.961 27.961 31.471 -3.510 RESID 10 (V): H 7.782 7.782 7.501 0.281 RESID 11 (Y): N 119.726 119.726 118.852 0.874 RESID 11 (Y): HA 3.833 3.833 4.505 -0.672 RESID 11 (Y): CA 58.909 58.909 59.045 -0.136 RESID 11 (Y): CB 35.533 35.533 39.010 -3.477 RESID 11 (Y): H 7.886 7.886 8.272 -0.386 RESID 12 (L): N 118.175 118.175 119.065 -0.890 RESID 12 (L): HA 3.760 3.760 3.558 0.202 RESID 12 (L): CA 55.180 55.180 56.744 -1.564 RESID 12 (L): CB 38.927 38.927 41.476 -2.549 RESID 12 (L): H 8.324 8.324 7.358 0.966 RESID 13 (N): N 117.097 117.097 115.044 2.053 RESID 13 (N): HA 4.527 4.527 4.694 -0.167 RESID 13 (N): CA 52.950 52.950 54.618 -1.668 RESID 13 (N): CB 35.906 35.906 39.557 -3.651 RESID 13 (N): H 8.193 8.193 7.522 0.671 RESID 14 (V): N 123.078 123.078 119.464 3.614 RESID 14 (V): HA 3.480 3.480 3.803 -0.323 RESID 14 (V): CA 65.015 65.015 65.915 -0.900 RESID 14 (V): CB 28.303 28.303 31.150 -2.847 RESID 14 (V): H 8.757 8.757 7.269 1.488 RESID 15 (M): N 116.703 116.703 120.043 -3.340 RESID 15 (M): HA 4.231 4.231 4.068 0.163 RESID 15 (M): CA 53.872 53.872 59.144 -5.272 RESID 15 (M): CB 29.138 29.138 31.629 -2.491 RESID 15 (M): H 8.269 8.269 7.937 0.332 RESID 16 (E): N 120.646 120.646 118.689 1.957 RESID 16 (E): HA 4.117 4.117 4.043 0.074 RESID 16 (E): CA 56.211 56.211 59.089 -2.878 RESID 16 (E): CB 26.381 26.381 29.238 -2.857 RESID 16 (E): H 8.063 8.063 7.761 0.302 RESID 17 (L): N 122.872 122.872 121.041 1.831 RESID 17 (L): HA 4.120 4.120 4.110 0.010 RESID 17 (L): CA 55.203 55.203 57.501 -2.298 RESID 17 (L): CB 38.680 38.680 42.445 -3.765 RESID 17 (L): H 7.907 7.907 7.206 0.701 RESID 18 (V): N 119.138 119.138 117.276 1.862 RESID 18 (V): HA 3.346 3.346 3.667 -0.321 RESID 18 (V): CA 64.344 64.344 66.193 -1.849 RESID 18 (V): CB 28.696 28.696 31.396 -2.700 RESID 18 (V): H 8.691 8.691 8.581 0.110 RESID 19 (R): N 119.083 119.083 119.848 -0.765 RESID 19 (R): HA 3.946 3.946 4.235 -0.289 RESID 19 (R): CA 56.997 56.997 58.053 -1.056 RESID 19 (R): CB 26.827 26.827 29.935 -3.108 RESID 19 (R): H 8.109 8.109 7.809 0.300 RESID 20 (A): N 121.844 121.844 120.390 1.454 RESID 20 (A): HA 4.161 4.161 4.519 -0.358 RESID 20 (A): CA 52.099 52.099 53.694 -1.595 RESID 20 (A): CB 15.068 15.068 18.866 -3.798 RESID 20 (A): H 8.101 8.101 7.588 0.513 RESID 21 (V): N 117.623 117.623 117.487 0.136 RESID 21 (V): HA 3.632 3.632 3.993 -0.361 RESID 21 (V): CA 63.618 63.618 63.109 0.509 RESID 21 (V): CB 28.548 28.548 32.701 -4.153 RESID 21 (V): H 8.313 8.313 7.942 0.371 RESID 22 (L): N 122.709 122.709 118.441 4.268 RESID 22 (L): HA 4.074 4.074 4.146 -0.072 RESID 22 (L): CA 55.019 55.019 56.392 -1.373 RESID 22 (L): CB 38.302 38.302 41.561 -3.259 RESID 22 (L): H 8.346 8.346 7.405 0.941 RESID 23 (E): N 119.283 119.283 118.917 0.366 RESID 23 (E): HA 4.124 4.124 4.157 -0.033 RESID 23 (E): CA 55.981 55.981 58.916 -2.935 RESID 23 (E): CB 26.182 26.182 29.297 -3.115 RESID 23 (E): H 8.069 8.069 7.657 0.412 RESID 24 (L): N 120.064 120.064 113.735 6.329 RESID 24 (L): HA 3.980 3.980 4.823 -0.843 RESID 24 (L): CA 55.463 55.463 56.026 -0.563 RESID 24 (L): CB 38.323 38.323 41.445 -3.122 RESID 24 (L): H 7.609 7.609 7.863 -0.254 RESID 25 (K): N 116.908 116.908 121.255 -4.347 RESID 25 (K): HA 3.818 3.818 4.117 -0.299 RESID 25 (K): CA 56.786 56.786 59.973 -3.187 RESID 25 (K): CB 28.943 28.943 32.907 -3.964 RESID 25 (K): H 7.857 7.857 7.498 0.359 RESID 26 (N): N 116.447 116.447 118.377 -1.930 RESID 26 (N): HA 4.536 4.536 4.555 -0.019 RESID 26 (N): CA 52.176 52.176 55.497 -3.321 RESID 26 (N): CB 35.530 35.530 38.344 -2.814 RESID 26 (N): H 7.961 7.961 7.887 0.074 RESID 27 (E): N 118.235 118.235 118.086 0.149 RESID 27 (E): HA 4.380 4.380 4.406 -0.026 RESID 27 (E): CA 54.473 54.473 56.292 -1.819 RESID 27 (E): CB 26.635 26.635 29.892 -3.257 RESID 27 (E): H 8.197 8.197 8.070 0.127 RESID 28 (L): N 119.309 119.309 120.963 -1.654 RESID 28 (L): HA 3.983 3.983 4.406 -0.423 RESID 28 (L): CA 55.210 55.210 58.010 -2.800 RESID 28 (L): CB 38.680 38.680 42.078 -3.398 RESID 28 (L): H 8.056 8.056 7.483 0.573 RESID 29 (S): N 111.270 111.270 112.471 -1.201 RESID 29 (S): HA 4.258 4.258 4.556 -0.298 RESID 29 (S): CA 57.830 57.830 58.567 -0.737 RESID 29 (S): CB 60.019 60.019 63.027 -3.008 RESID 29 (S): H 8.075 8.075 8.299 -0.224 RESID 30 (Q): N 117.929 117.929 119.127 -1.198 RESID 30 (Q): HA 4.539 4.539 4.543 -0.004 RESID 30 (Q): CA 52.480 52.480 56.669 -4.189 RESID 30 (Q): CB 27.102 27.102 30.917 -3.815 RESID 30 (Q): H 7.795 7.795 8.134 -0.339 RESID 31 (L): N 122.454 122.454 119.492 2.962 RESID 31 (L): HA 4.664 4.664 4.871 -0.207 RESID 31 (L): CA 50.165 50.165 51.761 -1.596 RESID 31 (L): CB 38.701 38.701 40.427 -1.726 RESID 31 (L): H 7.644 7.644 7.563 0.081 RESID 32 (P): HA 4.862 4.862 4.739 0.123 RESID 32 (P): CA 58.335 58.335 61.442 -3.107 RESID 32 (P): CB 27.508 27.508 31.270 -3.762 RESID 33 (P): HA 4.500 4.500 4.598 -0.098 RESID 33 (P): CA 59.699 59.699 65.262 -5.563 RESID 33 (P): CB 28.911 28.911 32.250 -3.339 RESID 34 (E): N 116.183 116.183 120.418 -4.235 RESID 34 (E): HA 4.029 4.029 4.315 -0.286 RESID 34 (E): CA 55.817 55.817 59.180 -3.363 RESID 34 (E): CB 25.254 25.254 28.727 -3.473 RESID 34 (E): H 9.120 9.120 8.819 0.301 RESID 35 (G): N 107.066 107.066 105.712 1.354 RESID 35 (G): CA 42.921 42.921 45.587 -2.666 RESID 35 (G): H 8.314 8.314 7.749 0.565 RESID 36 (Y): N 119.346 119.346 122.964 -3.618 RESID 36 (Y): HA 4.303 4.303 4.438 -0.135 RESID 36 (Y): CA 55.672 55.672 58.583 -2.911 RESID 36 (Y): CB 34.367 34.367 38.723 -4.356 RESID 36 (Y): H 7.781 7.781 7.949 -0.168 RESID 37 (V): N 116.348 116.348 119.703 -3.355 RESID 37 (V): HA 3.827 3.827 3.830 -0.003 RESID 37 (V): CA 62.520 62.520 65.704 -3.184 RESID 37 (V): CB 28.643 28.643 31.562 -2.919 RESID 37 (V): H 7.378 7.378 7.713 -0.335 RESID 38 (V): N 119.494 119.494 117.661 1.833 RESID 38 (V): HA 3.666 3.666 4.089 -0.423 RESID 38 (V): CA 62.989 62.989 63.524 -0.535 RESID 38 (V): CB 28.817 28.817 32.153 -3.336 RESID 38 (V): H 7.200 7.200 7.358 -0.158 RESID 39 (V): N 117.094 117.094 120.811 -3.717 RESID 39 (V): HA 3.965 3.965 4.131 -0.166 RESID 39 (V): CA 62.333 62.333 63.884 -1.551 RESID 39 (V): CB 28.518 28.518 32.287 -3.769 RESID 39 (V): H 7.163 7.163 8.222 -1.059 RESID 40 (V): N 119.702 119.702 118.816 0.886 RESID 40 (V): HA 3.534 3.534 3.693 -0.159 RESID 40 (V): CA 63.920 63.920 65.467 -1.547 RESID 40 (V): CB 28.382 28.382 30.836 -2.454 RESID 40 (V): H 7.949 7.949 7.558 0.391 RESID 41 (K): N 122.322 122.322 119.168 3.154 RESID 41 (K): HA 4.047 4.047 4.155 -0.108 RESID 41 (K): CA 56.827 56.827 59.777 -2.950 RESID 41 (K): CB 29.100 29.100 32.539 -3.439 RESID 41 (K): H 8.244 8.244 7.907 0.337 RESID 42 (N): N 118.585 118.585 118.303 0.282 RESID 42 (N): HA 4.574 4.574 4.573 0.001 RESID 42 (N): CA 53.248 53.248 55.724 -2.476 RESID 42 (N): CB 34.435 34.435 38.044 -3.609 RESID 42 (N): H 7.982 7.982 8.019 -0.037 RESID 43 (V): N 122.328 122.328 118.257 4.071 RESID 43 (V): HA 3.524 3.524 3.973 -0.449 RESID 43 (V): CA 64.049 64.049 65.229 -1.180 RESID 43 (V): CB 28.236 28.236 31.277 -3.041 RESID 43 (V): H 8.213 8.213 8.106 0.107 RESID 44 (G): N 106.414 106.414 106.745 -0.331 RESID 44 (G): CA 44.807 44.807 45.885 -1.078 RESID 44 (G): H 8.349 8.349 7.271 1.078 RESID 45 (L): N 123.430 123.430 122.284 1.146 RESID 45 (L): HA 4.131 4.131 3.899 0.232 RESID 45 (L): CA 54.728 54.728 57.929 -3.201 RESID 45 (L): CB 38.718 38.718 42.037 -3.319 RESID 45 (L): H 8.203 8.203 8.578 -0.375 RESID 46 (T): N 117.096 117.096 112.559 4.537 RESID 46 (T): HA 3.862 3.862 4.015 -0.153 RESID 46 (T): CA 63.646 63.646 65.475 -1.829 RESID 46 (T): CB 65.380 65.380 68.663 -3.283 RESID 46 (T): H 8.098 8.098 7.624 0.474 RESID 47 (L): N 123.627 123.627 122.016 1.611 RESID 47 (L): HA 4.059 4.059 4.153 -0.094 RESID 47 (L): CA 55.041 55.041 57.940 -2.899 RESID 47 (L): CB 38.072 38.072 41.685 -3.613 RESID 47 (L): H 8.665 8.665 7.806 0.859 RESID 48 (R): N 119.322 119.322 114.579 4.743 RESID 48 (R): HA 3.937 3.937 4.250 -0.313 RESID 48 (R): CA 56.798 56.798 57.972 -1.175 RESID 48 (R): CB 26.781 26.781 30.176 -3.395 RESID 48 (R): H 8.123 8.123 7.643 0.480 RESID 49 (K): N 120.295 120.295 119.532 0.763 RESID 49 (K): HA 4.049 4.049 4.285 -0.236 RESID 49 (K): CA 56.712 56.712 57.858 -1.146 RESID 49 (K): CB 29.249 29.249 33.297 -4.048 RESID 49 (K): H 7.685 7.685 7.539 0.146 RESID 50 (L): N 121.345 121.345 116.455 4.890 RESID 50 (L): HA 4.074 4.074 4.566 -0.492 RESID 50 (L): CA 55.024 55.024 56.528 -1.504 RESID 50 (L): CB 38.309 38.309 42.523 -4.214 RESID 50 (L): H 8.157 8.157 7.566 0.591 RESID 51 (I): N 120.276 120.276 121.118 -0.842 RESID 51 (I): HA 3.418 3.418 3.765 -0.347 RESID 51 (I): CA 61.865 61.865 65.133 -3.268 RESID 51 (I): CB 33.184 33.184 37.408 -4.224 RESID 51 (I): H 8.981 8.981 7.483 1.498 RESID 52 (G): N 106.021 106.021 105.220 0.801 RESID 52 (G): CA 44.625 44.625 45.887 -1.262 RESID 52 (G): H 8.136 8.136 8.570 -0.434 RESID 53 (S): N 116.896 116.896 115.179 1.717 RESID 53 (S): HA 4.348 4.348 4.613 -0.265 RESID 53 (S): CA 58.386 58.386 59.362 -0.976 RESID 53 (S): CB 59.840 59.840 65.515 -5.675 RESID 53 (S): H 8.113 8.113 7.919 0.194 RESID 54 (V): N 123.810 123.810 119.688 4.122 RESID 54 (V): HA 3.622 3.622 4.120 -0.498 RESID 54 (V): CA 63.551 63.551 64.617 -1.066 RESID 54 (V): CB 28.573 28.573 32.667 -4.094 RESID 54 (V): H 7.789 7.789 7.370 0.419 RESID 55 (D): N 122.514 122.514 122.237 0.277 RESID 55 (D): HA 4.433 4.433 4.399 0.034 RESID 55 (D): CA 55.059 55.059 57.063 -2.004 RESID 55 (D): CB 36.787 36.787 40.556 -3.769 RESID 55 (D): H 8.626 8.626 7.846 0.780 RESID 56 (D): N 116.790 116.790 118.829 -2.039 RESID 56 (D): HA 4.374 4.374 4.583 -0.209 RESID 56 (D): CA 53.527 53.527 56.072 -2.545 RESID 56 (D): CB 37.783 37.783 41.018 -3.235 RESID 56 (D): H 7.736 7.736 8.478 -0.742 RESID 57 (L): N 118.956 118.956 119.024 -0.068 RESID 57 (L): HA 4.363 4.363 4.422 -0.059 RESID 57 (L): CA 52.545 52.545 54.783 -2.238 RESID 57 (L): CB 40.602 40.602 42.082 -1.480 RESID 57 (L): H 7.358 7.358 7.523 -0.165 RESID 58 (L): N 119.411 119.411 122.779 -3.368 RESID 58 (L): HA 3.890 3.890 4.117 -0.227 RESID 58 (L): CA 57.257 57.257 60.282 -3.025 RESID 58 (L): CB 37.501 37.501 39.161 -1.660 RESID 58 (L): H 7.842 7.842 7.281 0.561 RESID 59 (P): HA 4.330 4.330 4.358 -0.028 RESID 59 (P): CA 62.566 62.566 64.653 -2.087 RESID 59 (P): CB 28.343 28.343 31.403 -3.060 RESID 60 (S): N 110.513 110.513 114.419 -3.906 RESID 60 (S): HA 4.350 4.350 4.625 -0.275 RESID 60 (S): CA 58.446 58.446 58.263 0.183 RESID 60 (S): CB 61.153 61.153 63.911 -2.758 RESID 60 (S): H 8.117 8.117 7.763 0.354 RESID 61 (L): N 122.023 122.023 121.843 0.180 RESID 61 (L): HA 4.683 4.683 4.759 -0.076 RESID 61 (L): CA 49.389 49.389 52.018 -2.629 RESID 61 (L): CB 37.633 37.633 43.473 -5.840 RESID 61 (L): H 7.802 7.802 7.324 0.478 RESID 62 (P): HA 4.008 4.008 4.491 -0.483 RESID 62 (P): CA 61.194 61.194 62.254 -1.060 RESID 62 (P): CB 28.385 28.385 32.406 -4.021 RESID 63 (S): HA 4.416 4.416 4.496 -0.080 RESID 63 (S): CA 56.891 56.891 58.317 -1.426 RESID 63 (S): CB 59.896 59.896 61.759 -1.863 RESID 63 (S): H 7.985 7.985 8.466 -0.481 RESID 64 (S): N 115.279 115.279 116.782 -1.503 RESID 64 (S): HA 4.255 4.255 4.550 -0.295 RESID 64 (S): CA 57.906 57.906 59.807 -1.901 RESID 64 (S): CB 59.627 59.627 63.446 -3.818 RESID 64 (S): H 8.550 8.550 7.835 0.715 RESID 65 (S): N 117.829 117.829 118.952 -1.123 RESID 65 (S): HA 4.541 4.541 4.717 -0.176 RESID 65 (S): CA 57.789 57.789 60.319 -2.530 RESID 65 (S): CB 61.171 61.171 63.080 -1.909 RESID 65 (S): H 7.510 7.510 8.255 -0.745 RESID 66 (R): N 120.276 120.276 123.396 -3.120 RESID 66 (R): HA 3.742 3.742 3.942 -0.200 RESID 66 (R): CA 57.510 57.510 60.638 -3.128 RESID 66 (R): CB 26.890 26.890 30.045 -3.155 RESID 66 (R): H 7.804 7.804 7.589 0.215 RESID 67 (T): N 113.506 113.506 112.021 1.485 RESID 67 (T): HA 3.974 3.974 4.005 -0.031 RESID 67 (T): CA 63.482 63.482 66.466 -2.984 RESID 67 (T): CB 65.385 65.385 68.230 -2.845 RESID 67 (T): H 7.995 7.995 8.605 -0.610 RESID 68 (E): N 122.251 122.251 120.975 1.276 RESID 68 (E): HA 4.121 4.121 4.080 0.041 RESID 68 (E): CA 56.197 56.197 58.954 -2.757 RESID 68 (E): CB 26.520 26.520 29.560 -3.040 RESID 68 (E): H 7.907 7.907 7.445 0.462 RESID 69 (I): N 121.022 121.022 121.451 -0.429 RESID 69 (I): HA 3.493 3.493 3.691 -0.198 RESID 69 (I): CA 62.668 62.668 66.214 -3.546 RESID 69 (I): CB 34.837 34.837 37.971 -3.134 RESID 69 (I): H 7.907 7.907 8.138 -0.231 RESID 70 (E): N 120.946 120.946 119.023 1.923 RESID 70 (E): HA 4.498 4.498 4.009 0.489 RESID 70 (E): CA 56.082 56.082 59.301 -3.220 RESID 70 (E): CB 26.601 26.601 29.557 -2.956 RESID 70 (E): H 8.932 8.932 8.301 0.631 RESID 71 (G): N 106.288 106.288 104.572 1.716 RESID 71 (G): CA 44.197 44.197 45.481 -1.284 RESID 71 (G): H 8.049 8.049 7.627 0.422 RESID 72 (T): N 119.521 119.521 117.620 1.901 RESID 72 (T): HA 4.106 4.106 4.360 -0.254 RESID 72 (T): CA 63.268 63.268 64.637 -1.369 RESID 72 (T): CB 65.029 65.029 69.127 -4.098 RESID 72 (T): H 7.943 7.943 7.676 0.267 RESID 73 (Q): N 122.305 122.305 118.848 3.457 RESID 73 (Q): HA 3.773 3.773 4.056 -0.283 RESID 73 (Q): CA 57.686 57.686 57.658 0.028 RESID 73 (Q): CB 27.041 27.041 28.048 -1.007 RESID 73 (Q): H 8.472 8.472 8.517 -0.045 RESID 74 (K): N 117.470 117.470 116.571 0.899 RESID 74 (K): HA 4.045 4.045 4.282 -0.237 RESID 74 (K): CA 56.876 56.876 58.001 -1.125 RESID 74 (K): CB 28.951 28.951 31.714 -2.763 RESID 74 (K): H 7.769 7.769 7.928 -0.159 RESID 75 (L): N 121.770 121.770 117.585 4.185 RESID 75 (L): HA 4.066 4.066 4.508 -0.442 RESID 75 (L): CA 54.945 54.945 56.519 -1.574 RESID 75 (L): CB 38.549 38.549 42.089 -3.540 RESID 75 (L): H 7.670 7.670 7.498 0.172 RESID 76 (L): N 118.590 118.590 123.034 -4.444 RESID 76 (L): HA 4.111 4.111 4.243 -0.132 RESID 76 (L): CA 55.200 55.200 57.964 -2.764 RESID 76 (L): CB 38.446 38.446 41.584 -3.138 RESID 76 (L): H 7.985 7.985 8.075 -0.090 RESID 77 (N): N 116.292 116.292 116.067 0.225 RESID 77 (N): HA 4.448 4.448 4.561 -0.113 RESID 77 (N): CA 53.609 53.609 55.163 -1.554 RESID 77 (N): CB 35.496 35.496 38.180 -2.684 RESID 77 (N): H 7.620 7.620 8.554 -0.934 RESID 78 (K): N 124.328 124.328 118.289 6.039 RESID 78 (K): HA 4.092 4.092 4.475 -0.383 RESID 78 (K): CA 56.706 56.706 56.430 0.276 RESID 78 (K): CB 28.745 28.745 32.647 -3.902 RESID 78 (K): H 7.939 7.939 7.774 0.165 RESID 79 (D): N 120.664 120.664 119.649 1.015 RESID 79 (D): HA 4.333 4.333 4.521 -0.188 RESID 79 (D): CA 52.584 52.584 56.496 -3.912 RESID 79 (D): CB 35.446 35.446 40.972 -5.526 RESID 79 (D): H 9.135 9.135 7.723 1.412 RESID 80 (L): N 122.863 122.863 114.443 8.420 RESID 80 (L): HA 4.065 4.065 4.693 -0.628 RESID 80 (L): CA 55.030 55.030 54.907 0.123 RESID 80 (L): CB 37.735 37.735 40.509 -2.774 RESID 80 (L): H 8.397 8.397 7.336 1.061 RESID 81 (A): N 121.604 121.604 123.695 -2.091 RESID 81 (A): HA 4.027 4.027 4.089 -0.062 RESID 81 (A): CA 52.448 52.448 55.202 -2.754 RESID 81 (A): CB 14.402 14.402 18.153 -3.751 RESID 81 (A): H 7.730 7.730 8.104 -0.374 RESID 82 (E): N 118.196 118.196 117.008 1.188 RESID 82 (E): HA 4.289 4.289 4.263 0.026 RESID 82 (E): CA 55.821 55.821 58.443 -2.622 RESID 82 (E): CB 26.299 26.299 29.672 -3.373 RESID 82 (E): H 8.223 8.223 8.331 -0.108 RESID 83 (L): N 121.033 121.033 121.567 -0.534 RESID 83 (L): HA 3.955 3.955 4.145 -0.190 RESID 83 (L): CA 55.624 55.624 57.615 -1.991 RESID 83 (L): CB 38.483 38.483 41.717 -3.234 RESID 83 (L): H 7.905 7.905 7.863 0.042 RESID 84 (I): N 119.483 119.483 118.349 1.134 RESID 84 (I): HA 3.560 3.560 3.505 0.055 RESID 84 (I): CA 62.834 62.834 65.854 -3.020 RESID 84 (I): CB 34.702 34.702 37.428 -2.726 RESID 84 (I): H 8.534 8.534 8.153 0.381 RESID 85 (N): N 118.591 118.591 117.634 0.957 RESID 85 (N): HA 4.454 4.454 4.369 0.085 RESID 85 (N): CA 53.765 53.765 56.041 -2.276 RESID 85 (N): CB 35.462 35.462 38.425 -2.963 RESID 85 (N): H 8.154 8.154 7.768 0.386 RESID 86 (K): N 117.823 117.823 118.165 -0.342 RESID 86 (K): HA 4.097 4.097 4.311 -0.214 RESID 86 (K): CA 54.888 54.888 57.293 -2.405 RESID 86 (K): CB 28.268 28.268 32.535 -4.266 RESID 86 (K): H 8.533 8.533 7.608 0.925 RESID 87 (M): N 122.900 122.900 119.310 3.590 RESID 87 (M): HA 4.386 4.386 4.280 0.106 RESID 87 (M): CA 56.165 56.165 57.678 -1.512 RESID 87 (M): CB 29.519 29.519 32.682 -3.163 RESID 87 (M): H 8.739 8.739 7.389 1.350 RESID 88 (R): N 119.722 119.722 116.947 2.775 RESID 88 (R): HA 4.119 4.119 4.279 -0.160 RESID 88 (R): CA 56.287 56.287 57.930 -1.643 RESID 88 (R): CB 26.511 26.511 30.087 -3.576 RESID 88 (R): H 8.291 8.291 7.838 0.453 RESID 89 (L): N 119.699 119.699 118.615 1.084 RESID 89 (L): HA 4.072 4.072 4.473 -0.401 RESID 89 (L): CA 54.821 54.821 55.691 -0.870 RESID 89 (L): CB 38.657 38.657 42.200 -3.543 RESID 89 (L): H 7.754 7.754 7.352 0.402 RESID 90 (A): N 122.323 122.323 121.756 0.567 RESID 90 (A): HA 4.035 4.035 4.010 0.025 RESID 90 (A): CA 52.219 52.219 54.964 -2.745 RESID 90 (A): CB 14.806 14.806 19.088 -4.282 RESID 90 (A): H 8.146 8.146 7.977 0.169 RESID 91 (Q): N 116.848 116.848 117.234 -0.386 RESID 91 (Q): HA 3.996 3.996 4.028 -0.032 RESID 91 (Q): CA 55.339 55.339 56.735 -1.396 RESID 91 (Q): CB 26.112 26.112 28.259 -2.147 RESID 91 (Q): H 8.235 8.235 8.005 0.230 RESID 92 (Q): N 118.019 118.019 119.856 -1.837 RESID 92 (Q): HA 4.135 4.135 4.145 -0.010 RESID 92 (Q): CA 54.773 54.773 56.262 -1.489 RESID 92 (Q): CB 26.012 26.012 29.256 -3.244 RESID 92 (Q): H 8.045 8.045 7.956 0.089 RESID 93 (N): N 115.968 115.968 123.188 -7.220 RESID 93 (N): HA 4.807 4.807 4.676 0.131 RESID 93 (N): CA 50.779 50.779 53.231 -2.452 RESID 93 (N): CB 35.656 35.656 36.864 -1.208 RESID 93 (N): H 7.823 7.823 8.782 -0.959 RESID 94 (A): N 123.239 123.239 123.960 -0.721 RESID 94 (A): HA 4.288 4.288 4.400 -0.112 RESID 94 (A): CA 51.725 51.725 51.643 0.082 RESID 94 (A): CB 16.092 16.092 19.674 -3.582 RESID 94 (A): H 7.645 7.645 7.808 -0.163 RESID 95 (V): N 111.959 111.959 123.124 -11.165 RESID 95 (V): HA 4.453 4.453 3.812 0.641 RESID 95 (V): CA 58.251 58.251 64.088 -5.837 RESID 95 (V): CB 28.512 28.512 31.283 -2.771 RESID 95 (V): H 7.891 7.891 8.542 -0.651 RESID 96 (T): N 113.698 113.698 113.883 -0.185 RESID 96 (T): HA 4.631 4.631 4.315 0.316 RESID 96 (T): CA 58.630 58.630 62.519 -3.889 RESID 96 (T): CB 68.174 68.174 69.776 -1.602 RESID 96 (T): H 7.773 7.773 7.677 0.096 RESID 98 (L): N 122.520 122.520 122.442 0.078 RESID 98 (L): HA 4.509 4.509 4.186 0.323 RESID 98 (L): CA 51.924 51.924 55.710 -3.786 RESID 98 (L): CB 39.400 39.400 41.889 -2.489 RESID 98 (L): H 7.929 7.929 8.004 -0.075 RESID 99 (S): N 116.908 116.908 114.774 2.134 RESID 99 (S): HA 4.063 4.063 4.046 0.017 RESID 99 (S): CA 57.959 57.959 61.457 -3.498 RESID 99 (S): CB 60.553 60.553 62.953 -2.401 RESID 99 (S): H 7.890 7.890 8.388 -0.498 RESID 100 (E): N 120.438 120.438 119.513 0.925 RESID 100 (E): HA 4.048 4.048 4.088 -0.040 RESID 100 (E): CA 56.661 56.661 59.244 -2.583 RESID 100 (E): CB 26.074 26.074 29.537 -3.462 RESID 100 (E): H 8.483 8.483 7.807 0.676 RESID 101 (E): N 121.245 121.245 120.061 1.184 RESID 101 (E): HA 4.118 4.118 4.129 -0.011 RESID 101 (E): CA 56.036 56.036 58.979 -2.943 RESID 101 (E): CB 26.068 26.068 29.381 -3.313 RESID 101 (E): H 8.265 8.265 7.534 0.731 RESID 102 (A): N 121.752 121.752 121.074 0.678 RESID 102 (A): HA 4.090 4.090 4.025 0.065 RESID 102 (A): CA 52.069 52.069 54.913 -2.844 RESID 102 (A): CB 15.195 15.195 18.300 -3.105 RESID 102 (A): H 8.299 8.299 8.402 -0.103 RESID 103 (K): N 119.164 119.164 118.424 0.740 RESID 103 (K): HA 3.776 3.776 3.972 -0.196 RESID 103 (K): CA 57.444 57.444 59.875 -2.431 RESID 103 (K): CB 29.058 29.058 32.131 -3.073 RESID 103 (K): H 8.162 8.162 7.554 0.608 RESID 104 (R): N 119.658 119.658 117.474 2.184 RESID 104 (R): HA 3.938 3.938 4.076 -0.138 RESID 104 (R): CA 56.860 56.860 58.758 -1.898 RESID 104 (R): CB 26.574 26.574 29.376 -2.802 RESID 104 (R): H 8.124 8.124 7.785 0.339 RESID 105 (Q): N 118.041 118.041 118.377 -0.336 RESID 105 (Q): HA 4.119 4.119 4.137 -0.018 RESID 105 (Q): CA 56.087 56.087 57.694 -1.607 RESID 105 (Q): CB 25.114 25.114 28.105 -2.991 RESID 105 (Q): H 8.239 8.239 8.074 0.165 RESID 106 (M): N 120.652 120.652 120.624 0.028 RESID 106 (M): HA 3.874 3.874 4.124 -0.250 RESID 106 (M): CA 56.806 56.806 59.107 -2.301 RESID 106 (M): CB 29.684 29.684 32.650 -2.966 RESID 106 (M): H 8.018 8.018 7.888 0.130 RESID 107 (L): N 121.392 121.392 118.686 2.706 RESID 107 (L): HA 3.975 3.975 3.913 0.062 RESID 107 (L): CA 55.240 55.240 57.998 -2.757 RESID 107 (L): CB 37.729 37.729 41.853 -4.125 RESID 107 (L): H 8.347 8.347 7.599 0.748 RESID 108 (T): N 118.592 118.592 114.049 4.543 RESID 108 (T): HA 4.001 4.001 4.105 -0.104 RESID 108 (T): CA 63.629 63.629 66.047 -2.418 RESID 108 (T): CB 65.560 65.560 68.762 -3.202 RESID 108 (T): H 8.554 8.554 7.515 1.039 RESID 109 (A): N 123.471 123.471 123.011 0.460 RESID 109 (A): HA 4.248 4.248 4.544 -0.296 RESID 109 (A): CA 51.865 51.865 53.493 -1.628 RESID 109 (A): CB 15.003 15.003 18.837 -3.834 RESID 109 (A): H 7.931 7.931 7.826 0.105 RESID 110 (S): N 116.087 116.087 115.900 0.187 RESID 110 (S): HA 4.048 4.048 4.103 -0.055 RESID 110 (S): CA 59.406 59.406 61.789 -2.383 RESID 110 (S): CB 59.468 59.468 63.280 -3.812 RESID 110 (S): H 8.362 8.362 7.724 0.638 RESID 111 (H): N 123.445 123.445 121.640 1.805 RESID 111 (H): HA 4.256 4.256 4.246 0.010 RESID 111 (H): CA 57.122 57.122 59.178 -2.055 RESID 111 (H): CB 26.863 26.863 29.906 -3.043 RESID 111 (H): H 8.022 8.022 7.741 0.281 RESID 112 (T): N 115.601 115.601 115.855 -0.254 RESID 112 (T): HA 3.674 3.674 3.845 -0.171 RESID 112 (T): CA 63.525 63.525 66.738 -3.213 RESID 112 (T): CB 66.081 66.081 68.283 -2.202 RESID 112 (T): H 8.185 8.185 8.113 0.072 RESID 113 (L): N 119.695 119.695 119.959 -0.264 RESID 113 (L): HA 4.258 4.258 4.318 -0.060 RESID 113 (L): CA 55.454 55.454 58.089 -2.635 RESID 113 (L): CB 39.351 39.351 41.608 -2.256 RESID 113 (L): H 7.129 7.129 8.252 -1.123 RESID 114 (A): N 119.562 119.562 121.809 -2.247 RESID 114 (A): HA 3.835 3.835 4.177 -0.342 RESID 114 (A): CA 52.446 52.446 54.631 -2.185 RESID 114 (A): CB 15.110 15.110 18.713 -3.603 RESID 114 (A): H 7.474 7.474 7.769 -0.295 RESID 115 (V): N 120.076 120.076 118.285 1.791 RESID 115 (V): HA 3.420 3.420 3.489 -0.069 RESID 115 (V): CA 63.466 63.466 67.038 -3.572 RESID 115 (V): CB 28.592 28.592 30.613 -2.021 RESID 115 (V): H 8.088 8.088 8.545 -0.457 RESID 116 (D): N 120.644 120.644 119.683 0.961 RESID 116 (D): HA 4.535 4.535 4.586 -0.051 RESID 116 (D): CA 54.112 54.112 56.990 -2.878 RESID 116 (D): CB 35.328 35.328 40.633 -5.305 RESID 116 (D): H 8.538 8.538 7.581 0.957 RESID 117 (A): N 124.024 124.024 121.186 2.838 RESID 117 (A): HA 3.957 3.957 3.978 -0.021 RESID 117 (A): CA 52.394 52.394 54.759 -2.365 RESID 117 (A): CB 15.116 15.116 18.553 -3.437 RESID 117 (A): H 8.441 8.441 7.531 0.910 RESID 118 (K): N 118.777 118.777 119.278 -0.501 RESID 118 (K): HA 3.932 3.932 4.156 -0.224 RESID 118 (K): CA 56.394 56.394 58.774 -2.380 RESID 118 (K): CB 28.451 28.451 32.555 -4.104 RESID 118 (K): H 7.633 7.633 7.987 -0.354 RESID 119 (N): N 119.142 119.142 119.364 -0.222 RESID 119 (N): HA 4.533 4.533 4.469 0.064 RESID 119 (N): CA 52.995 52.995 55.480 -2.486 RESID 119 (N): CB 34.084 34.084 37.915 -3.831 RESID 119 (N): H 8.224 8.224 7.949 0.275 RESID 120 (L): N 123.090 123.090 120.759 2.331 RESID 120 (L): HA 4.117 4.117 4.390 -0.273 RESID 120 (L): CA 55.325 55.325 56.244 -0.919 RESID 120 (L): CB 37.463 37.463 41.383 -3.920 RESID 120 (L): H 8.112 8.112 8.199 -0.087 RESID 121 (L): N 120.452 120.452 120.235 0.217 RESID 121 (L): HA 3.835 3.835 4.086 -0.251 RESID 121 (L): CA 55.202 55.202 57.633 -2.431 RESID 121 (L): CB 38.602 38.602 41.874 -3.272 RESID 121 (L): H 7.838 7.838 7.665 0.173 RESID 122 (D): N 117.456 117.456 118.950 -1.494 RESID 122 (D): HA 4.371 4.371 4.475 -0.104 RESID 122 (D): CA 54.605 54.605 56.624 -2.019 RESID 122 (D): CB 37.188 37.188 40.859 -3.671 RESID 122 (D): H 8.255 8.255 7.730 0.525 RESID 123 (A): N 122.347 122.347 121.326 1.021 RESID 123 (A): HA 4.172 4.172 4.216 -0.044 RESID 123 (A): CA 52.081 52.081 54.721 -2.640 RESID 123 (A): CB 15.170 15.170 18.657 -3.487 RESID 123 (A): H 7.954 7.954 7.353 0.601 RESID 124 (V): N 121.576 121.576 112.555 9.021 RESID 124 (V): HA 3.512 3.512 3.830 -0.318 RESID 124 (V): CA 64.113 64.113 65.068 -0.955 RESID 124 (V): CB 28.266 28.266 32.184 -3.918 RESID 124 (V): H 8.626 8.626 7.425 1.201 RESID 125 (D): N 121.207 121.207 120.926 0.281 RESID 125 (D): HA 4.315 4.315 4.245 0.070 RESID 125 (D): CA 54.782 54.782 57.719 -2.938 RESID 125 (D): CB 36.847 36.847 40.690 -3.843 RESID 125 (D): H 9.157 9.157 7.694 1.463 RESID 126 (Q): N 117.824 117.824 117.606 0.218 RESID 126 (Q): HA 4.059 4.059 4.082 -0.023 RESID 126 (Q): CA 55.444 55.444 58.294 -2.850 RESID 126 (Q): CB 25.930 25.930 28.767 -2.837 RESID 126 (Q): H 8.124 8.124 7.663 0.461 RESID 127 (A): N 122.709 122.709 123.216 -0.507 RESID 127 (A): HA 4.160 4.160 4.090 0.070 RESID 127 (A): CA 52.033 52.033 54.793 -2.760 RESID 127 (A): CB 17.106 17.106 18.324 -1.218 RESID 127 (A): H 7.950 7.950 7.629 0.321 RESID 128 (K): N 117.083 117.083 117.876 -0.793 RESID 128 (K): HA 3.823 3.823 4.059 -0.236 RESID 128 (K): CA 56.968 56.968 58.853 -1.885 RESID 128 (K): CB 29.792 29.792 32.282 -2.490 RESID 128 (K): H 8.412 8.412 8.479 -0.067 RESID 129 (V): N 119.512 119.512 117.471 2.041 RESID 129 (V): HA 3.763 3.763 3.986 -0.223 RESID 129 (V): CA 63.073 63.073 64.302 -1.229 RESID 129 (V): CB 28.644 28.644 32.487 -3.843 RESID 129 (V): H 7.685 7.685 7.157 0.528 RESID 130 (L): N 120.658 120.658 120.700 -0.042 RESID 130 (L): HA 4.101 4.101 4.026 0.075 RESID 130 (L): CA 54.457 54.457 57.347 -2.890 RESID 130 (L): CB 38.802 38.802 41.651 -2.849 RESID 130 (L): H 7.795 7.795 7.208 0.587 RESID 131 (A): N 120.271 120.271 123.021 -2.750 RESID 131 (A): HA 4.237 4.237 3.943 0.294 RESID 131 (A): CA 50.207 50.207 55.471 -5.264 RESID 131 (A): CB 16.125 16.125 18.160 -2.035 RESID 131 (A): H 8.018 8.018 8.017 0.001 RESID 132 (N): N 115.024 115.024 114.645 0.379 RESID 132 (N): HA 4.612 4.612 4.509 0.103 RESID 132 (N): CA 51.078 51.078 55.391 -4.313 RESID 132 (N): CB 35.462 35.462 38.411 -2.949 RESID 132 (N): H 7.831 7.831 8.220 -0.389 RESID 133 (L): N 119.337 119.337 118.377 0.960 RESID 133 (L): HA 4.341 4.341 4.413 -0.072 RESID 133 (L): CA 52.302 52.302 53.909 -1.607 RESID 133 (L): CB 39.555 39.555 41.154 -1.599 RESID 133 (L): H 7.927 7.927 7.381 0.546 RESID 134 (A): N 123.399 123.399 121.439 1.960 RESID 134 (A): HA 4.318 4.318 4.358 -0.040 RESID 134 (A): CA 49.341 49.341 52.368 -3.027 RESID 134 (A): CB 16.455 16.455 20.037 -3.582 RESID 134 (A): H 7.798 7.798 7.547 0.251 N HA C CA CB H RESID 3 (L): 2.530 -0.260 ----- -2.887 -2.737 0.054 RESID 4 (D): -1.723 -0.295 ----- -2.486 -1.635 -0.008 RESID 5 (R): 0.962 -0.004 ----- -5.033 -2.366 0.680 RESID 6 (T): 0.164 -0.679 ----- 1.251 -4.832 0.417 RESID 7 (D): -2.591 -0.324 ----- -2.744 -4.167 -0.081 RESID 8 (D): 0.813 -0.232 ----- -3.284 -4.017 -0.668 RESID 9 (L): 5.359 0.004 ----- -2.778 -2.971 -0.344 RESID 10 (V): 1.370 -0.054 ----- -1.833 -3.510 0.281 RESID 11 (Y): 0.874 -0.672 ----- -0.136 -3.477 -0.386 RESID 12 (L): -0.890 0.202 ----- -1.564 -2.549 0.966 RESID 13 (N): 2.053 -0.167 ----- -1.668 -3.651 0.671 RESID 14 (V): 3.614 -0.323 ----- -0.900 -2.847 1.488 RESID 15 (M): -3.340 0.163 ----- -5.272 -2.491 0.332 RESID 16 (E): 1.957 0.074 ----- -2.878 -2.857 0.302 RESID 17 (L): 1.831 0.010 ----- -2.298 -3.765 0.701 RESID 18 (V): 1.862 -0.321 ----- -1.849 -2.700 0.110 RESID 19 (R): -0.765 -0.289 ----- -1.056 -3.108 0.300 RESID 20 (A): 1.454 -0.358 ----- -1.595 -3.798 0.513 RESID 21 (V): 0.136 -0.361 ----- 0.509 -4.153 0.371 RESID 22 (L): 4.268 -0.072 ----- -1.373 -3.259 0.941 RESID 23 (E): 0.366 -0.033 ----- -2.935 -3.115 0.412 RESID 24 (L): 6.329 -0.843 ----- -0.563 -3.122 -0.254 RESID 25 (K): -4.347 -0.299 ----- -3.187 -3.964 0.359 RESID 26 (N): -1.930 -0.019 ----- -3.321 -2.814 0.074 RESID 27 (E): 0.149 -0.026 ----- -1.819 -3.257 0.127 RESID 28 (L): -1.654 -0.423 ----- -2.800 -3.398 0.573 RESID 29 (S): -1.201 -0.298 ----- -0.737 -3.008 -0.224 RESID 30 (Q): -1.198 -0.004 ----- -4.189 -3.815 -0.339 RESID 31 (L): 2.962 -0.207 ----- -1.596 -1.726 0.081 RESID 32 (P): ----- 0.123 ----- -3.107 -3.762 ----- RESID 33 (P): ----- -0.098 ----- -5.563 -3.339 ----- RESID 34 (E): -4.235 -0.286 ----- -3.363 -3.473 0.301 RESID 35 (G): 1.354 ----- ----- -2.666 ----- 0.565 RESID 36 (Y): -3.618 -0.135 ----- -2.911 -4.356 -0.168 RESID 37 (V): -3.355 -0.003 ----- -3.184 -2.919 -0.335 RESID 38 (V): 1.833 -0.423 ----- -0.535 -3.336 -0.158 RESID 39 (V): -3.717 -0.166 ----- -1.551 -3.769 -1.059 RESID 40 (V): 0.886 -0.159 ----- -1.547 -2.454 0.391 RESID 41 (K): 3.154 -0.108 ----- -2.950 -3.439 0.337 RESID 42 (N): 0.282 0.001 ----- -2.476 -3.609 -0.037 RESID 43 (V): 4.071 -0.449 ----- -1.180 -3.041 0.107 RESID 44 (G): -0.331 ----- ----- -1.078 ----- 1.078 RESID 45 (L): 1.146 0.232 ----- -3.201 -3.319 -0.375 RESID 46 (T): 4.537 -0.153 ----- -1.829 -3.283 0.474 RESID 47 (L): 1.611 -0.094 ----- -2.899 -3.613 0.859 RESID 48 (R): 4.743 -0.313 ----- -1.175 -3.395 0.480 RESID 49 (K): 0.763 -0.236 ----- -1.146 -4.048 0.146 RESID 50 (L): 4.890 -0.492 ----- -1.504 -4.214 0.591 RESID 51 (I): -0.842 -0.347 ----- -3.268 -4.224 1.498 RESID 52 (G): 0.801 ----- ----- -1.262 ----- -0.434 RESID 53 (S): 1.717 -0.265 ----- -0.976 -5.675 0.194 RESID 54 (V): 4.122 -0.498 ----- -1.066 -4.094 0.419 RESID 55 (D): 0.277 0.034 ----- -2.004 -3.769 0.780 RESID 56 (D): -2.039 -0.209 ----- -2.545 -3.235 -0.742 RESID 57 (L): -0.068 -0.059 ----- -2.238 -1.480 -0.165 RESID 58 (L): -3.368 -0.227 ----- -3.025 -1.660 0.561 RESID 59 (P): ----- -0.028 ----- -2.087 -3.060 ----- RESID 60 (S): -3.906 -0.275 ----- 0.183 -2.758 0.354 RESID 61 (L): 0.180 -0.076 ----- -2.629 -5.840 0.478 RESID 62 (P): ----- -0.483 ----- -1.060 -4.021 ----- RESID 63 (S): ----- -0.080 ----- -1.426 -1.863 -0.481 RESID 64 (S): -1.503 -0.295 ----- -1.901 -3.818 0.715 RESID 65 (S): -1.123 -0.176 ----- -2.530 -1.909 -0.745 RESID 66 (R): -3.120 -0.200 ----- -3.128 -3.155 0.215 RESID 67 (T): 1.485 -0.031 ----- -2.984 -2.845 -0.610 RESID 68 (E): 1.276 0.041 ----- -2.757 -3.040 0.462 RESID 69 (I): -0.429 -0.198 ----- -3.546 -3.134 -0.231 RESID 70 (E): 1.923 0.489 ----- -3.220 -2.956 0.631 RESID 71 (G): 1.716 ----- ----- -1.284 ----- 0.422 RESID 72 (T): 1.901 -0.254 ----- -1.369 -4.098 0.267 RESID 73 (Q): 3.457 -0.283 ----- 0.028 -1.007 -0.045 RESID 74 (K): 0.899 -0.237 ----- -1.125 -2.763 -0.159 RESID 75 (L): 4.185 -0.442 ----- -1.574 -3.540 0.172 RESID 76 (L): -4.444 -0.132 ----- -2.764 -3.138 -0.090 RESID 77 (N): 0.225 -0.113 ----- -1.554 -2.684 -0.934 RESID 78 (K): 6.039 -0.383 ----- 0.276 -3.902 0.165 RESID 79 (D): 1.015 -0.188 ----- -3.912 -5.526 1.412 RESID 80 (L): 8.420 -0.628 ----- 0.123 -2.774 1.061 RESID 81 (A): -2.091 -0.062 ----- -2.754 -3.751 -0.374 RESID 82 (E): 1.188 0.026 ----- -2.622 -3.373 -0.108 RESID 83 (L): -0.534 -0.190 ----- -1.991 -3.234 0.042 RESID 84 (I): 1.134 0.055 ----- -3.020 -2.726 0.381 RESID 85 (N): 0.957 0.085 ----- -2.276 -2.963 0.386 RESID 86 (K): -0.342 -0.214 ----- -2.405 -4.266 0.925 RESID 87 (M): 3.590 0.106 ----- -1.512 -3.163 1.350 RESID 88 (R): 2.775 -0.160 ----- -1.643 -3.576 0.453 RESID 89 (L): 1.084 -0.401 ----- -0.870 -3.543 0.402 RESID 90 (A): 0.567 0.025 ----- -2.745 -4.282 0.169 RESID 91 (Q): -0.386 -0.032 ----- -1.396 -2.147 0.230 RESID 92 (Q): -1.837 -0.010 ----- -1.489 -3.244 0.089 RESID 93 (N): -7.220 0.131 ----- -2.452 -1.208 -0.959 RESID 94 (A): -0.721 -0.112 ----- 0.082 -3.582 -0.163 RESID 95 (V): -11.165 0.641 ----- -5.837 -2.771 -0.651 RESID 96 (T): -0.185 0.316 ----- -3.889 -1.602 0.096 RESID 98 (L): 0.078 0.323 ----- -3.786 -2.489 -0.075 RESID 99 (S): 2.134 0.017 ----- -3.498 -2.401 -0.498 RESID 100 (E): 0.925 -0.040 ----- -2.583 -3.462 0.676 RESID 101 (E): 1.184 -0.011 ----- -2.943 -3.313 0.731 RESID 102 (A): 0.678 0.065 ----- -2.844 -3.105 -0.103 RESID 103 (K): 0.740 -0.196 ----- -2.431 -3.073 0.608 RESID 104 (R): 2.184 -0.138 ----- -1.898 -2.802 0.339 RESID 105 (Q): -0.336 -0.018 ----- -1.607 -2.991 0.165 RESID 106 (M): 0.028 -0.250 ----- -2.301 -2.966 0.130 RESID 107 (L): 2.706 0.062 ----- -2.757 -4.125 0.748 RESID 108 (T): 4.543 -0.104 ----- -2.418 -3.202 1.039 RESID 109 (A): 0.460 -0.296 ----- -1.628 -3.834 0.105 RESID 110 (S): 0.187 -0.055 ----- -2.383 -3.812 0.638 RESID 111 (H): 1.805 0.010 ----- -2.055 -3.043 0.281 RESID 112 (T): -0.254 -0.171 ----- -3.213 -2.202 0.072 RESID 113 (L): -0.264 -0.060 ----- -2.635 -2.256 -1.123 RESID 114 (A): -2.247 -0.342 ----- -2.185 -3.603 -0.295 RESID 115 (V): 1.791 -0.069 ----- -3.572 -2.021 -0.457 RESID 116 (D): 0.961 -0.051 ----- -2.878 -5.305 0.957 RESID 117 (A): 2.838 -0.021 ----- -2.365 -3.437 0.910 RESID 118 (K): -0.501 -0.224 ----- -2.380 -4.104 -0.354 RESID 119 (N): -0.222 0.064 ----- -2.486 -3.831 0.275 RESID 120 (L): 2.331 -0.273 ----- -0.919 -3.920 -0.087 RESID 121 (L): 0.217 -0.251 ----- -2.431 -3.272 0.173 RESID 122 (D): -1.494 -0.104 ----- -2.019 -3.671 0.525 RESID 123 (A): 1.021 -0.044 ----- -2.640 -3.487 0.601 RESID 124 (V): 9.021 -0.318 ----- -0.955 -3.918 1.201 RESID 125 (D): 0.281 0.070 ----- -2.938 -3.843 1.463 RESID 126 (Q): 0.218 -0.023 ----- -2.850 -2.837 0.461 RESID 127 (A): -0.507 0.070 ----- -2.760 -1.218 0.321 RESID 128 (K): -0.793 -0.236 ----- -1.885 -2.490 -0.067 RESID 129 (V): 2.041 -0.223 ----- -1.229 -3.843 0.528 RESID 130 (L): -0.042 0.075 ----- -2.890 -2.849 0.587 RESID 131 (A): -2.750 0.294 ----- -5.264 -2.035 0.001 RESID 132 (N): 0.379 0.103 ----- -4.313 -2.949 -0.389 RESID 133 (L): 0.960 -0.072 ----- -1.607 -1.599 0.546 RESID 134 (A): 1.960 -0.040 ----- -3.027 -3.582 0.251 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 127 Average Difference: -0.563 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 136 Average Difference: 0.124 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.545 ppm Count: 132 Average Difference: 2.247 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 3.338 ppm Count: 128 Average Difference: 3.228 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 128 Average Difference: -0.224 +/- 0.531 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 121.354 -3.723 RESID 2 (N): HA 4.616 4.616 4.932 -0.316 RESID 2 (N): CA 50.034 50.034 53.047 -3.013 RESID 2 (N): CB 35.343 35.343 38.585 -3.242 RESID 2 (N): H 8.308 8.308 8.531 -0.223 RESID 3 (L): N 122.294 122.294 121.369 0.925 RESID 3 (L): HA 4.243 4.243 4.678 -0.435 RESID 3 (L): CA 51.936 51.936 54.396 -2.460 RESID 3 (L): CB 39.287 39.287 41.358 -2.071 RESID 3 (L): H 7.915 7.915 8.456 -0.541 RESID 4 (D): N 121.420 121.420 120.271 1.149 RESID 4 (D): HA 4.475 4.475 4.459 0.016 RESID 4 (D): CA 51.150 51.150 53.783 -2.634 RESID 4 (D): CB 37.933 37.933 41.212 -3.279 RESID 4 (D): H 8.397 8.397 7.888 0.509 RESID 5 (R): N 122.334 122.334 119.419 2.915 RESID 5 (R): HA 4.228 4.228 4.501 -0.273 RESID 5 (R): CA 51.530 51.530 55.365 -3.835 RESID 5 (R): CB 27.182 27.182 29.892 -2.710 RESID 5 (R): H 8.471 8.471 8.543 -0.072 RESID 6 (T): N 116.759 116.759 117.257 -0.498 RESID 6 (T): HA 3.835 3.835 4.339 -0.504 RESID 6 (T): CA 62.418 62.418 62.169 0.249 RESID 6 (T): CB 65.684 65.684 69.587 -3.903 RESID 6 (T): H 8.228 8.228 8.463 -0.235 RESID 7 (D): N 120.457 120.457 122.896 -2.439 RESID 7 (D): HA 4.553 4.553 4.836 -0.283 RESID 7 (D): CA 51.185 51.185 52.605 -1.420 RESID 7 (D): CB 37.478 37.478 41.219 -3.741 RESID 7 (D): H 8.555 8.555 8.540 0.015 RESID 8 (D): N 118.958 118.958 119.215 -0.257 RESID 8 (D): HA 4.628 4.628 4.855 -0.227 RESID 8 (D): CA 49.884 49.884 53.177 -3.293 RESID 8 (D): CB 38.699 38.699 42.719 -4.020 RESID 8 (D): H 7.392 7.392 7.943 -0.551 RESID 9 (L): N 125.523 125.523 115.354 10.169 RESID 9 (L): HA 4.092 4.092 4.660 -0.568 RESID 9 (L): CA 54.660 54.660 55.438 -0.778 RESID 9 (L): CB 38.837 38.837 42.773 -3.936 RESID 9 (L): H 8.281 8.281 8.208 0.073 RESID 10 (V): N 119.407 119.407 120.145 -0.738 RESID 10 (V): HA 3.628 3.628 4.026 -0.398 RESID 10 (V): CA 63.749 63.749 64.651 -0.902 RESID 10 (V): CB 27.961 27.961 31.863 -3.902 RESID 10 (V): H 7.782 7.782 7.901 -0.119 RESID 11 (Y): N 119.726 119.726 117.050 2.676 RESID 11 (Y): HA 3.833 3.833 4.359 -0.526 RESID 11 (Y): CA 58.909 58.909 59.856 -0.947 RESID 11 (Y): CB 35.533 35.533 36.907 -1.374 RESID 11 (Y): H 7.886 7.886 8.278 -0.392 RESID 12 (L): N 118.175 118.175 118.361 -0.186 RESID 12 (L): HA 3.760 3.760 3.960 -0.200 RESID 12 (L): CA 55.180 55.180 56.507 -1.327 RESID 12 (L): CB 38.927 38.927 41.856 -2.929 RESID 12 (L): H 8.324 8.324 7.218 1.106 RESID 13 (N): N 117.097 117.097 117.125 -0.028 RESID 13 (N): HA 4.527 4.527 4.651 -0.124 RESID 13 (N): CA 52.950 52.950 55.270 -2.320 RESID 13 (N): CB 35.906 35.906 38.385 -2.479 RESID 13 (N): H 8.193 8.193 7.556 0.637 RESID 14 (V): N 123.078 123.078 120.514 2.564 RESID 14 (V): HA 3.480 3.480 3.830 -0.350 RESID 14 (V): CA 65.015 65.015 64.922 0.093 RESID 14 (V): CB 28.303 28.303 32.103 -3.800 RESID 14 (V): H 8.757 8.757 7.668 1.089 RESID 15 (M): N 116.703 116.703 119.491 -2.788 RESID 15 (M): HA 4.231 4.231 4.048 0.183 RESID 15 (M): CA 53.872 53.872 59.361 -5.489 RESID 15 (M): CB 29.138 29.138 32.505 -3.367 RESID 15 (M): H 8.269 8.269 7.372 0.897 RESID 16 (E): N 120.646 120.646 118.703 1.943 RESID 16 (E): HA 4.117 4.117 3.901 0.216 RESID 16 (E): CA 56.211 56.211 59.085 -2.874 RESID 16 (E): CB 26.381 26.381 28.822 -2.441 RESID 16 (E): H 8.063 8.063 7.840 0.223 RESID 17 (L): N 122.872 122.872 120.926 1.946 RESID 17 (L): HA 4.120 4.120 4.178 -0.058 RESID 17 (L): CA 55.203 55.203 57.649 -2.446 RESID 17 (L): CB 38.680 38.680 42.108 -3.428 RESID 17 (L): H 7.907 7.907 7.518 0.389 RESID 18 (V): N 119.138 119.138 117.838 1.300 RESID 18 (V): HA 3.346 3.346 3.710 -0.364 RESID 18 (V): CA 64.344 64.344 65.914 -1.570 RESID 18 (V): CB 28.696 28.696 31.546 -2.850 RESID 18 (V): H 8.691 8.691 7.454 1.237 RESID 19 (R): N 119.083 119.083 119.112 -0.029 RESID 19 (R): HA 3.946 3.946 4.289 -0.343 RESID 19 (R): CA 56.997 56.997 58.021 -1.024 RESID 19 (R): CB 26.827 26.827 29.991 -3.164 RESID 19 (R): H 8.109 8.109 7.910 0.199 RESID 20 (A): N 121.844 121.844 122.031 -0.187 RESID 20 (A): HA 4.161 4.161 4.093 0.068 RESID 20 (A): CA 52.099 52.099 55.010 -2.910 RESID 20 (A): CB 15.068 15.068 18.362 -3.294 RESID 20 (A): H 8.101 8.101 8.210 -0.109 RESID 21 (V): N 117.623 117.623 116.989 0.634 RESID 21 (V): HA 3.632 3.632 3.893 -0.261 RESID 21 (V): CA 63.618 63.618 64.146 -0.528 RESID 21 (V): CB 28.548 28.548 31.714 -3.166 RESID 21 (V): H 8.313 8.313 7.401 0.912 RESID 22 (L): N 122.709 122.709 119.076 3.633 RESID 22 (L): HA 4.074 4.074 4.130 -0.056 RESID 22 (L): CA 55.019 55.019 56.623 -1.604 RESID 22 (L): CB 38.302 38.302 42.630 -4.328 RESID 22 (L): H 8.346 8.346 7.532 0.814 RESID 23 (E): N 119.283 119.283 117.900 1.383 RESID 23 (E): HA 4.124 4.124 4.078 0.046 RESID 23 (E): CA 55.981 55.981 59.234 -3.253 RESID 23 (E): CB 26.182 26.182 29.529 -3.347 RESID 23 (E): H 8.069 8.069 7.864 0.205 RESID 24 (L): N 120.064 120.064 113.269 6.795 RESID 24 (L): HA 3.980 3.980 4.312 -0.332 RESID 24 (L): CA 55.463 55.463 55.719 -0.256 RESID 24 (L): CB 38.323 38.323 41.352 -3.029 RESID 24 (L): H 7.609 7.609 7.410 0.199 RESID 25 (K): N 116.908 116.908 117.660 -0.752 RESID 25 (K): HA 3.818 3.818 4.409 -0.591 RESID 25 (K): CA 56.786 56.786 57.850 -1.064 RESID 25 (K): CB 28.943 28.943 33.415 -4.472 RESID 25 (K): H 7.857 7.857 7.413 0.444 RESID 26 (N): N 116.447 116.447 115.553 0.894 RESID 26 (N): HA 4.536 4.536 4.848 -0.312 RESID 26 (N): CA 52.176 52.176 54.379 -2.203 RESID 26 (N): CB 35.530 35.530 39.604 -4.074 RESID 26 (N): H 7.961 7.961 7.829 0.132 RESID 27 (E): N 118.235 118.235 119.257 -1.022 RESID 27 (E): HA 4.380 4.380 4.408 -0.028 RESID 27 (E): CA 54.473 54.473 56.538 -2.064 RESID 27 (E): CB 26.635 26.635 29.945 -3.310 RESID 27 (E): H 8.197 8.197 7.976 0.221 RESID 28 (L): N 119.309 119.309 120.406 -1.097 RESID 28 (L): HA 3.983 3.983 3.938 0.045 RESID 28 (L): CA 55.210 55.210 57.624 -2.414 RESID 28 (L): CB 38.680 38.680 41.456 -2.776 RESID 28 (L): H 8.056 8.056 8.199 -0.143 RESID 29 (S): N 111.270 111.270 109.727 1.543 RESID 29 (S): HA 4.258 4.258 4.474 -0.216 RESID 29 (S): CA 57.830 57.830 57.961 -0.131 RESID 29 (S): CB 60.019 60.019 62.258 -2.239 RESID 29 (S): H 8.075 8.075 7.936 0.139 RESID 30 (Q): N 117.929 117.929 120.172 -2.243 RESID 30 (Q): HA 4.539 4.539 4.489 0.050 RESID 30 (Q): CA 52.480 52.480 56.714 -4.234 RESID 30 (Q): CB 27.102 27.102 31.627 -4.524 RESID 30 (Q): H 7.795 7.795 7.965 -0.170 RESID 31 (L): N 122.454 122.454 117.800 4.654 RESID 31 (L): HA 4.664 4.664 4.926 -0.262 RESID 31 (L): CA 50.165 50.165 52.023 -1.858 RESID 31 (L): CB 38.701 38.701 41.974 -3.273 RESID 31 (L): H 7.644 7.644 7.723 -0.079 RESID 32 (P): HA 4.862 4.862 4.655 0.207 RESID 32 (P): CA 58.335 58.335 61.337 -3.002 RESID 32 (P): CB 27.508 27.508 31.238 -3.730 RESID 33 (P): HA 4.500 4.500 4.138 0.362 RESID 33 (P): CA 59.699 59.699 64.650 -4.951 RESID 33 (P): CB 28.911 28.911 31.906 -2.995 RESID 34 (E): N 116.183 116.183 117.787 -1.604 RESID 34 (E): HA 4.029 4.029 4.102 -0.073 RESID 34 (E): CA 55.817 55.817 59.138 -3.321 RESID 34 (E): CB 25.254 25.254 28.972 -3.718 RESID 34 (E): H 9.120 9.120 8.697 0.423 RESID 35 (G): N 107.066 107.066 105.172 1.894 RESID 35 (G): CA 42.921 42.921 45.596 -2.675 RESID 35 (G): H 8.314 8.314 7.721 0.593 RESID 36 (Y): N 119.346 119.346 121.612 -2.266 RESID 36 (Y): HA 4.303 4.303 4.317 -0.014 RESID 36 (Y): CA 55.672 55.672 58.882 -3.210 RESID 36 (Y): CB 34.367 34.367 38.328 -3.961 RESID 36 (Y): H 7.781 7.781 7.435 0.346 RESID 37 (V): N 116.348 116.348 119.764 -3.416 RESID 37 (V): HA 3.827 3.827 3.788 0.039 RESID 37 (V): CA 62.520 62.520 66.137 -3.617 RESID 37 (V): CB 28.643 28.643 31.957 -3.314 RESID 37 (V): H 7.378 7.378 7.898 -0.520 RESID 38 (V): N 119.494 119.494 116.165 3.329 RESID 38 (V): HA 3.666 3.666 4.028 -0.362 RESID 38 (V): CA 62.989 62.989 63.834 -0.845 RESID 38 (V): CB 28.817 28.817 32.208 -3.391 RESID 38 (V): H 7.200 7.200 7.343 -0.143 RESID 39 (V): N 117.094 117.094 120.387 -3.293 RESID 39 (V): HA 3.965 3.965 3.673 0.292 RESID 39 (V): CA 62.333 62.333 66.673 -4.340 RESID 39 (V): CB 28.518 28.518 31.577 -3.059 RESID 39 (V): H 7.163 7.163 7.155 0.008 RESID 40 (V): N 119.702 119.702 119.488 0.214 RESID 40 (V): HA 3.534 3.534 3.529 0.005 RESID 40 (V): CA 63.920 63.920 66.634 -2.714 RESID 40 (V): CB 28.382 28.382 31.196 -2.814 RESID 40 (V): H 7.949 7.949 8.433 -0.484 RESID 41 (K): N 122.322 122.322 119.957 2.365 RESID 41 (K): HA 4.047 4.047 3.988 0.059 RESID 41 (K): CA 56.827 56.827 60.188 -3.361 RESID 41 (K): CB 29.100 29.100 32.105 -3.005 RESID 41 (K): H 8.244 8.244 8.237 0.007 RESID 42 (N): N 118.585 118.585 115.867 2.718 RESID 42 (N): HA 4.574 4.574 4.546 0.028 RESID 42 (N): CA 53.248 53.248 55.710 -2.462 RESID 42 (N): CB 34.435 34.435 37.713 -3.278 RESID 42 (N): H 7.982 7.982 7.756 0.226 RESID 43 (V): N 122.328 122.328 117.273 5.055 RESID 43 (V): HA 3.524 3.524 3.963 -0.439 RESID 43 (V): CA 64.049 64.049 65.320 -1.271 RESID 43 (V): CB 28.236 28.236 31.155 -2.919 RESID 43 (V): H 8.213 8.213 8.034 0.179 RESID 44 (G): N 106.414 106.414 106.482 -0.068 RESID 44 (G): CA 44.807 44.807 45.544 -0.737 RESID 44 (G): H 8.349 8.349 7.548 0.801 RESID 45 (L): N 123.430 123.430 120.831 2.599 RESID 45 (L): HA 4.131 4.131 4.254 -0.123 RESID 45 (L): CA 54.728 54.728 55.900 -1.172 RESID 45 (L): CB 38.718 38.718 41.923 -3.205 RESID 45 (L): H 8.203 8.203 8.074 0.129 RESID 46 (T): N 117.096 117.096 114.533 2.563 RESID 46 (T): HA 3.862 3.862 4.081 -0.219 RESID 46 (T): CA 63.646 63.646 66.231 -2.585 RESID 46 (T): CB 65.380 65.380 68.910 -3.530 RESID 46 (T): H 8.098 8.098 7.715 0.383 RESID 47 (L): N 123.627 123.627 119.829 3.798 RESID 47 (L): HA 4.059 4.059 4.034 0.025 RESID 47 (L): CA 55.041 55.041 58.221 -3.180 RESID 47 (L): CB 38.072 38.072 40.995 -2.922 RESID 47 (L): H 8.665 8.665 7.820 0.845 RESID 48 (R): N 119.322 119.322 115.292 4.030 RESID 48 (R): HA 3.937 3.937 4.008 -0.071 RESID 48 (R): CA 56.798 56.798 58.580 -1.782 RESID 48 (R): CB 26.781 26.781 29.772 -2.991 RESID 48 (R): H 8.123 8.123 7.725 0.398 RESID 49 (K): N 120.295 120.295 118.374 1.921 RESID 49 (K): HA 4.049 4.049 4.226 -0.177 RESID 49 (K): CA 56.712 56.712 58.164 -1.452 RESID 49 (K): CB 29.249 29.249 33.339 -4.090 RESID 49 (K): H 7.685 7.685 7.597 0.088 RESID 50 (L): N 121.345 121.345 117.050 4.295 RESID 50 (L): HA 4.074 4.074 4.481 -0.407 RESID 50 (L): CA 55.024 55.024 56.929 -1.905 RESID 50 (L): CB 38.309 38.309 42.212 -3.903 RESID 50 (L): H 8.157 8.157 7.625 0.532 RESID 51 (I): N 120.276 120.276 120.770 -0.494 RESID 51 (I): HA 3.418 3.418 3.967 -0.549 RESID 51 (I): CA 61.865 61.865 64.894 -3.029 RESID 51 (I): CB 33.184 33.184 37.550 -4.366 RESID 51 (I): H 8.981 8.981 8.650 0.331 RESID 52 (G): N 106.021 106.021 105.017 1.004 RESID 52 (G): CA 44.625 44.625 45.723 -1.098 RESID 52 (G): H 8.136 8.136 8.407 -0.271 RESID 53 (S): N 116.896 116.896 115.414 1.482 RESID 53 (S): HA 4.348 4.348 4.626 -0.278 RESID 53 (S): CA 58.386 58.386 59.391 -1.004 RESID 53 (S): CB 59.840 59.840 64.683 -4.843 RESID 53 (S): H 8.113 8.113 8.070 0.043 RESID 54 (V): N 123.810 123.810 119.572 4.238 RESID 54 (V): HA 3.622 3.622 4.150 -0.528 RESID 54 (V): CA 63.551 63.551 64.808 -1.257 RESID 54 (V): CB 28.573 28.573 32.442 -3.869 RESID 54 (V): H 7.789 7.789 7.372 0.417 RESID 55 (D): N 122.514 122.514 121.940 0.574 RESID 55 (D): HA 4.433 4.433 4.383 0.050 RESID 55 (D): CA 55.059 55.059 56.802 -1.743 RESID 55 (D): CB 36.787 36.787 40.464 -3.677 RESID 55 (D): H 8.626 8.626 7.812 0.814 RESID 56 (D): N 116.790 116.790 117.640 -0.850 RESID 56 (D): HA 4.374 4.374 4.559 -0.185 RESID 56 (D): CA 53.527 53.527 55.963 -2.436 RESID 56 (D): CB 37.783 37.783 40.992 -3.209 RESID 56 (D): H 7.736 7.736 8.395 -0.659 RESID 57 (L): N 118.956 118.956 119.608 -0.652 RESID 57 (L): HA 4.363 4.363 4.405 -0.042 RESID 57 (L): CA 52.545 52.545 54.658 -2.113 RESID 57 (L): CB 40.602 40.602 42.836 -2.234 RESID 57 (L): H 7.358 7.358 7.422 -0.064 RESID 58 (L): N 119.411 119.411 122.744 -3.333 RESID 58 (L): HA 3.890 3.890 4.013 -0.123 RESID 58 (L): CA 57.257 57.257 60.653 -3.396 RESID 58 (L): CB 37.501 37.501 39.221 -1.720 RESID 58 (L): H 7.842 7.842 7.549 0.293 RESID 59 (P): HA 4.330 4.330 4.411 -0.081 RESID 59 (P): CA 62.566 62.566 64.391 -1.825 RESID 59 (P): CB 28.343 28.343 31.365 -3.022 RESID 60 (S): N 110.513 110.513 113.904 -3.391 RESID 60 (S): HA 4.350 4.350 4.659 -0.309 RESID 60 (S): CA 58.446 58.446 58.329 0.117 RESID 60 (S): CB 61.153 61.153 64.064 -2.911 RESID 60 (S): H 8.117 8.117 7.925 0.192 RESID 61 (L): N 122.023 122.023 121.720 0.303 RESID 61 (L): HA 4.683 4.683 4.676 0.007 RESID 61 (L): CA 49.389 49.389 52.070 -2.681 RESID 61 (L): CB 37.633 37.633 43.364 -5.731 RESID 61 (L): H 7.802 7.802 7.244 0.558 RESID 62 (P): HA 4.008 4.008 4.602 -0.594 RESID 62 (P): CA 61.194 61.194 62.086 -0.892 RESID 62 (P): CB 28.385 28.385 32.623 -4.238 RESID 63 (S): HA 4.416 4.416 4.301 0.115 RESID 63 (S): CA 56.891 56.891 60.293 -3.402 RESID 63 (S): CB 59.896 59.896 63.107 -3.211 RESID 63 (S): H 7.985 7.985 8.504 -0.519 RESID 64 (S): N 115.279 115.279 115.529 -0.250 RESID 64 (S): HA 4.255 4.255 4.533 -0.278 RESID 64 (S): CA 57.906 57.906 60.274 -2.368 RESID 64 (S): CB 59.627 59.627 63.270 -3.643 RESID 64 (S): H 8.550 8.550 8.409 0.141 RESID 65 (S): N 117.829 117.829 117.307 0.522 RESID 65 (S): HA 4.541 4.541 4.631 -0.090 RESID 65 (S): CA 57.789 57.789 59.542 -1.753 RESID 65 (S): CB 61.171 61.171 64.182 -3.011 RESID 65 (S): H 7.510 7.510 7.547 -0.037 RESID 66 (R): N 120.276 120.276 122.666 -2.390 RESID 66 (R): HA 3.742 3.742 3.969 -0.227 RESID 66 (R): CA 57.510 57.510 60.698 -3.188 RESID 66 (R): CB 26.890 26.890 30.392 -3.502 RESID 66 (R): H 7.804 7.804 8.346 -0.542 RESID 67 (T): N 113.506 113.506 111.949 1.557 RESID 67 (T): HA 3.974 3.974 4.066 -0.092 RESID 67 (T): CA 63.482 63.482 65.735 -2.253 RESID 67 (T): CB 65.385 65.385 67.975 -2.590 RESID 67 (T): H 7.995 7.995 8.391 -0.396 RESID 68 (E): N 122.251 122.251 121.524 0.727 RESID 68 (E): HA 4.121 4.121 4.095 0.026 RESID 68 (E): CA 56.197 56.197 59.005 -2.808 RESID 68 (E): CB 26.520 26.520 29.834 -3.314 RESID 68 (E): H 7.907 7.907 7.628 0.279 RESID 69 (I): N 121.022 121.022 120.481 0.541 RESID 69 (I): HA 3.493 3.493 3.712 -0.219 RESID 69 (I): CA 62.668 62.668 65.708 -3.040 RESID 69 (I): CB 34.837 34.837 38.169 -3.333 RESID 69 (I): H 7.907 7.907 8.017 -0.110 RESID 70 (E): N 120.946 120.946 120.271 0.675 RESID 70 (E): HA 4.498 4.498 4.015 0.483 RESID 70 (E): CA 56.082 56.082 59.233 -3.151 RESID 70 (E): CB 26.601 26.601 29.536 -2.935 RESID 70 (E): H 8.932 8.932 8.490 0.442 RESID 71 (G): N 106.288 106.288 104.443 1.845 RESID 71 (G): CA 44.197 44.197 45.342 -1.145 RESID 71 (G): H 8.049 8.049 7.863 0.186 RESID 72 (T): N 119.521 119.521 118.607 0.914 RESID 72 (T): HA 4.106 4.106 4.337 -0.231 RESID 72 (T): CA 63.268 63.268 66.004 -2.736 RESID 72 (T): CB 65.029 65.029 69.389 -4.360 RESID 72 (T): H 7.943 7.943 7.614 0.329 RESID 73 (Q): N 122.305 122.305 120.505 1.800 RESID 73 (Q): HA 3.773 3.773 4.058 -0.285 RESID 73 (Q): CA 57.686 57.686 58.667 -0.981 RESID 73 (Q): CB 27.041 27.041 28.380 -1.339 RESID 73 (Q): H 8.472 8.472 8.553 -0.081 RESID 74 (K): N 117.470 117.470 116.153 1.317 RESID 74 (K): HA 4.045 4.045 4.306 -0.261 RESID 74 (K): CA 56.876 56.876 58.056 -1.181 RESID 74 (K): CB 28.951 28.951 32.192 -3.241 RESID 74 (K): H 7.769 7.769 8.130 -0.361 RESID 75 (L): N 121.770 121.770 119.402 2.368 RESID 75 (L): HA 4.066 4.066 4.389 -0.323 RESID 75 (L): CA 54.945 54.945 56.979 -2.034 RESID 75 (L): CB 38.549 38.549 41.571 -3.022 RESID 75 (L): H 7.670 7.670 7.355 0.315 RESID 76 (L): N 118.590 118.590 120.743 -2.153 RESID 76 (L): HA 4.111 4.111 4.365 -0.254 RESID 76 (L): CA 55.200 55.200 57.199 -1.999 RESID 76 (L): CB 38.446 38.446 41.717 -3.271 RESID 76 (L): H 7.985 7.985 8.294 -0.309 RESID 77 (N): N 116.292 116.292 113.433 2.859 RESID 77 (N): HA 4.448 4.448 4.697 -0.249 RESID 77 (N): CA 53.609 53.609 54.182 -0.573 RESID 77 (N): CB 35.496 35.496 39.163 -3.667 RESID 77 (N): H 7.620 7.620 7.665 -0.045 RESID 78 (K): N 124.328 124.328 118.238 6.090 RESID 78 (K): HA 4.092 4.092 4.447 -0.355 RESID 78 (K): CA 56.706 56.706 57.611 -0.905 RESID 78 (K): CB 28.745 28.745 33.503 -4.758 RESID 78 (K): H 7.939 7.939 7.825 0.114 RESID 79 (D): N 120.664 120.664 119.326 1.338 RESID 79 (D): HA 4.333 4.333 4.438 -0.105 RESID 79 (D): CA 52.584 52.584 56.645 -4.061 RESID 79 (D): CB 35.446 35.446 40.599 -5.153 RESID 79 (D): H 9.135 9.135 7.929 1.206 RESID 80 (L): N 122.863 122.863 113.788 9.075 RESID 80 (L): HA 4.065 4.065 4.530 -0.465 RESID 80 (L): CA 55.030 55.030 55.379 -0.349 RESID 80 (L): CB 37.735 37.735 40.321 -2.586 RESID 80 (L): H 8.397 8.397 7.670 0.727 RESID 81 (A): N 121.604 121.604 123.596 -1.992 RESID 81 (A): HA 4.027 4.027 3.962 0.065 RESID 81 (A): CA 52.448 52.448 55.441 -2.993 RESID 81 (A): CB 14.402 14.402 18.324 -3.922 RESID 81 (A): H 7.730 7.730 8.231 -0.501 RESID 82 (E): N 118.196 118.196 117.065 1.131 RESID 82 (E): HA 4.289 4.289 4.139 0.150 RESID 82 (E): CA 55.821 55.821 58.464 -2.643 RESID 82 (E): CB 26.299 26.299 29.548 -3.249 RESID 82 (E): H 8.223 8.223 7.906 0.317 RESID 83 (L): N 121.033 121.033 121.316 -0.283 RESID 83 (L): HA 3.955 3.955 4.160 -0.205 RESID 83 (L): CA 55.624 55.624 57.507 -1.883 RESID 83 (L): CB 38.483 38.483 41.838 -3.355 RESID 83 (L): H 7.905 7.905 7.594 0.311 RESID 84 (I): N 119.483 119.483 118.468 1.015 RESID 84 (I): HA 3.560 3.560 3.475 0.085 RESID 84 (I): CA 62.834 62.834 66.055 -3.220 RESID 84 (I): CB 34.702 34.702 37.337 -2.635 RESID 84 (I): H 8.534 8.534 8.478 0.056 RESID 85 (N): N 118.591 118.591 116.755 1.836 RESID 85 (N): HA 4.454 4.454 4.421 0.033 RESID 85 (N): CA 53.765 53.765 55.822 -2.057 RESID 85 (N): CB 35.462 35.462 38.408 -2.946 RESID 85 (N): H 8.154 8.154 7.850 0.304 RESID 86 (K): N 117.823 117.823 117.562 0.261 RESID 86 (K): HA 4.097 4.097 4.327 -0.230 RESID 86 (K): CA 54.888 54.888 57.085 -2.197 RESID 86 (K): CB 28.268 28.268 32.694 -4.426 RESID 86 (K): H 8.533 8.533 7.691 0.842 RESID 87 (M): N 122.900 122.900 120.813 2.087 RESID 87 (M): HA 4.386 4.386 4.287 0.099 RESID 87 (M): CA 56.165 56.165 58.253 -2.088 RESID 87 (M): CB 29.519 29.519 32.765 -3.246 RESID 87 (M): H 8.739 8.739 7.988 0.751 RESID 88 (R): N 119.722 119.722 117.795 1.927 RESID 88 (R): HA 4.119 4.119 4.123 -0.004 RESID 88 (R): CA 56.287 56.287 58.555 -2.268 RESID 88 (R): CB 26.511 26.511 29.808 -3.297 RESID 88 (R): H 8.291 8.291 7.782 0.509 RESID 89 (L): N 119.699 119.699 118.006 1.693 RESID 89 (L): HA 4.072 4.072 4.483 -0.411 RESID 89 (L): CA 54.821 54.821 55.783 -0.962 RESID 89 (L): CB 38.657 38.657 42.135 -3.478 RESID 89 (L): H 7.754 7.754 7.360 0.394 RESID 90 (A): N 122.323 122.323 123.705 -1.382 RESID 90 (A): HA 4.035 4.035 4.081 -0.046 RESID 90 (A): CA 52.219 52.219 54.882 -2.663 RESID 90 (A): CB 14.806 14.806 18.909 -4.103 RESID 90 (A): H 8.146 8.146 7.799 0.347 RESID 91 (Q): N 116.848 116.848 115.853 0.995 RESID 91 (Q): HA 3.996 3.996 4.356 -0.360 RESID 91 (Q): CA 55.339 55.339 54.763 0.576 RESID 91 (Q): CB 26.112 26.112 28.158 -2.046 RESID 91 (Q): H 8.235 8.235 7.559 0.676 RESID 92 (Q): N 118.019 118.019 120.825 -2.806 RESID 92 (Q): HA 4.135 4.135 4.321 -0.186 RESID 92 (Q): CA 54.773 54.773 55.727 -0.954 RESID 92 (Q): CB 26.012 26.012 30.199 -4.187 RESID 92 (Q): H 8.045 8.045 7.249 0.796 RESID 93 (N): N 115.968 115.968 123.270 -7.302 RESID 93 (N): HA 4.807 4.807 4.664 0.143 RESID 93 (N): CA 50.779 50.779 53.827 -3.048 RESID 93 (N): CB 35.656 35.656 37.786 -2.130 RESID 93 (N): H 7.823 7.823 8.787 -0.964 RESID 94 (A): N 123.239 123.239 123.937 -0.698 RESID 94 (A): HA 4.288 4.288 4.447 -0.159 RESID 94 (A): CA 51.725 51.725 52.300 -0.575 RESID 94 (A): CB 16.092 16.092 20.686 -4.594 RESID 94 (A): H 7.645 7.645 7.926 -0.281 RESID 95 (V): N 111.959 111.959 118.933 -6.974 RESID 95 (V): HA 4.453 4.453 3.786 0.667 RESID 95 (V): CA 58.251 58.251 63.349 -5.098 RESID 95 (V): CB 28.512 28.512 29.111 -0.599 RESID 95 (V): H 7.891 7.891 8.248 -0.357 RESID 96 (T): N 113.698 113.698 116.119 -2.421 RESID 96 (T): HA 4.631 4.631 4.639 -0.008 RESID 96 (T): CA 58.630 58.630 59.496 -0.866 RESID 96 (T): CB 68.174 68.174 69.922 -1.748 RESID 96 (T): H 7.773 7.773 7.793 -0.020 RESID 98 (L): N 122.520 122.520 122.112 0.408 RESID 98 (L): HA 4.509 4.509 4.160 0.349 RESID 98 (L): CA 51.924 51.924 56.691 -4.767 RESID 98 (L): CB 39.400 39.400 40.757 -1.357 RESID 98 (L): H 7.929 7.929 7.927 0.002 RESID 99 (S): N 116.908 116.908 114.438 2.470 RESID 99 (S): HA 4.063 4.063 4.086 -0.023 RESID 99 (S): CA 57.959 57.959 61.762 -3.803 RESID 99 (S): CB 60.553 60.553 62.941 -2.388 RESID 99 (S): H 7.890 7.890 7.628 0.262 RESID 100 (E): N 120.438 120.438 120.350 0.088 RESID 100 (E): HA 4.048 4.048 4.070 -0.022 RESID 100 (E): CA 56.661 56.661 59.295 -2.634 RESID 100 (E): CB 26.074 26.074 29.498 -3.424 RESID 100 (E): H 8.483 8.483 7.785 0.698 RESID 101 (E): N 121.245 121.245 120.923 0.322 RESID 101 (E): HA 4.118 4.118 4.051 0.067 RESID 101 (E): CA 56.036 56.036 58.920 -2.885 RESID 101 (E): CB 26.068 26.068 29.377 -3.309 RESID 101 (E): H 8.265 8.265 7.823 0.442 RESID 102 (A): N 121.752 121.752 120.852 0.900 RESID 102 (A): HA 4.090 4.090 4.066 0.024 RESID 102 (A): CA 52.069 52.069 55.038 -2.969 RESID 102 (A): CB 15.195 15.195 18.209 -3.014 RESID 102 (A): H 8.299 8.299 7.995 0.304 RESID 103 (K): N 119.164 119.164 116.462 2.702 RESID 103 (K): HA 3.776 3.776 4.132 -0.356 RESID 103 (K): CA 57.444 57.444 58.754 -1.310 RESID 103 (K): CB 29.058 29.058 32.623 -3.565 RESID 103 (K): H 8.162 8.162 7.793 0.369 RESID 104 (R): N 119.658 119.658 119.149 0.509 RESID 104 (R): HA 3.938 3.938 4.223 -0.285 RESID 104 (R): CA 56.860 56.860 58.662 -1.802 RESID 104 (R): CB 26.574 26.574 30.380 -3.806 RESID 104 (R): H 8.124 8.124 7.830 0.294 RESID 105 (Q): N 118.041 118.041 119.329 -1.288 RESID 105 (Q): HA 4.119 4.119 4.129 -0.010 RESID 105 (Q): CA 56.087 56.087 58.387 -2.300 RESID 105 (Q): CB 25.114 25.114 28.379 -3.265 RESID 105 (Q): H 8.239 8.239 8.559 -0.320 RESID 106 (M): N 120.652 120.652 116.076 4.576 RESID 106 (M): HA 3.874 3.874 4.243 -0.369 RESID 106 (M): CA 56.806 56.806 58.853 -2.047 RESID 106 (M): CB 29.684 29.684 32.046 -2.362 RESID 106 (M): H 8.018 8.018 7.629 0.389 RESID 107 (L): N 121.392 121.392 120.804 0.588 RESID 107 (L): HA 3.975 3.975 4.495 -0.520 RESID 107 (L): CA 55.240 55.240 57.314 -2.074 RESID 107 (L): CB 37.729 37.729 41.990 -4.261 RESID 107 (L): H 8.347 8.347 7.727 0.620 RESID 108 (T): N 118.592 118.592 115.122 3.470 RESID 108 (T): HA 4.001 4.001 4.200 -0.199 RESID 108 (T): CA 63.629 63.629 65.800 -2.171 RESID 108 (T): CB 65.560 65.560 68.464 -2.904 RESID 108 (T): H 8.554 8.554 7.687 0.867 RESID 109 (A): N 123.471 123.471 123.140 0.331 RESID 109 (A): HA 4.248 4.248 4.554 -0.306 RESID 109 (A): CA 51.865 51.865 53.444 -1.579 RESID 109 (A): CB 15.003 15.003 18.962 -3.959 RESID 109 (A): H 7.931 7.931 7.513 0.418 RESID 110 (S): N 116.087 116.087 115.479 0.608 RESID 110 (S): HA 4.048 4.048 3.999 0.049 RESID 110 (S): CA 59.406 59.406 61.592 -2.186 RESID 110 (S): CB 59.468 59.468 62.857 -3.389 RESID 110 (S): H 8.362 8.362 7.887 0.475 RESID 111 (H): N 123.445 123.445 120.978 2.467 RESID 111 (H): HA 4.256 4.256 4.248 0.008 RESID 111 (H): CA 57.122 57.122 59.041 -1.919 RESID 111 (H): CB 26.863 26.863 29.788 -2.925 RESID 111 (H): H 8.022 8.022 7.815 0.207 RESID 112 (T): N 115.601 115.601 115.740 -0.139 RESID 112 (T): HA 3.674 3.674 3.916 -0.242 RESID 112 (T): CA 63.525 63.525 66.202 -2.677 RESID 112 (T): CB 66.081 66.081 68.108 -2.027 RESID 112 (T): H 8.185 8.185 7.640 0.545 RESID 113 (L): N 119.695 119.695 119.344 0.351 RESID 113 (L): HA 4.258 4.258 4.170 0.088 RESID 113 (L): CA 55.454 55.454 57.543 -2.089 RESID 113 (L): CB 39.351 39.351 41.639 -2.288 RESID 113 (L): H 7.129 7.129 7.912 -0.782 RESID 114 (A): N 119.562 119.562 119.764 -0.202 RESID 114 (A): HA 3.835 3.835 4.192 -0.357 RESID 114 (A): CA 52.446 52.446 53.987 -1.541 RESID 114 (A): CB 15.110 15.110 19.636 -4.526 RESID 114 (A): H 7.474 7.474 7.560 -0.086 RESID 115 (V): N 120.076 120.076 116.776 3.300 RESID 115 (V): HA 3.420 3.420 3.513 -0.093 RESID 115 (V): CA 63.466 63.466 66.111 -2.645 RESID 115 (V): CB 28.592 28.592 30.587 -1.995 RESID 115 (V): H 8.088 8.088 8.259 -0.171 RESID 116 (D): N 120.644 120.644 117.458 3.186 RESID 116 (D): HA 4.535 4.535 4.532 0.003 RESID 116 (D): CA 54.112 54.112 55.832 -1.720 RESID 116 (D): CB 35.328 35.328 41.215 -5.887 RESID 116 (D): H 8.538 8.538 7.606 0.932 RESID 117 (A): N 124.024 124.024 122.785 1.239 RESID 117 (A): HA 3.957 3.957 4.178 -0.221 RESID 117 (A): CA 52.394 52.394 54.442 -2.048 RESID 117 (A): CB 15.116 15.116 18.730 -3.614 RESID 117 (A): H 8.441 8.441 7.790 0.651 RESID 118 (K): N 118.777 118.777 119.652 -0.875 RESID 118 (K): HA 3.932 3.932 4.049 -0.117 RESID 118 (K): CA 56.394 56.394 59.169 -2.775 RESID 118 (K): CB 28.451 28.451 32.273 -3.822 RESID 118 (K): H 7.633 7.633 7.798 -0.165 RESID 119 (N): N 119.142 119.142 117.400 1.742 RESID 119 (N): HA 4.533 4.533 4.469 0.064 RESID 119 (N): CA 52.995 52.995 55.687 -2.692 RESID 119 (N): CB 34.084 34.084 38.024 -3.940 RESID 119 (N): H 8.224 8.224 7.954 0.270 RESID 120 (L): N 123.090 123.090 121.034 2.056 RESID 120 (L): HA 4.117 4.117 4.429 -0.312 RESID 120 (L): CA 55.325 55.325 56.154 -0.829 RESID 120 (L): CB 37.463 37.463 41.355 -3.892 RESID 120 (L): H 8.112 8.112 7.322 0.790 RESID 121 (L): N 120.452 120.452 120.441 0.011 RESID 121 (L): HA 3.835 3.835 3.992 -0.157 RESID 121 (L): CA 55.202 55.202 57.899 -2.697 RESID 121 (L): CB 38.602 38.602 42.032 -3.430 RESID 121 (L): H 7.838 7.838 8.046 -0.208 RESID 122 (D): N 117.456 117.456 117.042 0.414 RESID 122 (D): HA 4.371 4.371 4.564 -0.193 RESID 122 (D): CA 54.605 54.605 56.057 -1.452 RESID 122 (D): CB 37.188 37.188 41.795 -4.607 RESID 122 (D): H 8.255 8.255 7.707 0.548 RESID 123 (A): N 122.347 122.347 122.878 -0.531 RESID 123 (A): HA 4.172 4.172 4.214 -0.042 RESID 123 (A): CA 52.081 52.081 54.837 -2.756 RESID 123 (A): CB 15.170 15.170 18.462 -3.292 RESID 123 (A): H 7.954 7.954 7.428 0.526 RESID 124 (V): N 121.576 121.576 116.853 4.723 RESID 124 (V): HA 3.512 3.512 3.694 -0.182 RESID 124 (V): CA 64.113 64.113 66.113 -2.000 RESID 124 (V): CB 28.266 28.266 32.147 -3.881 RESID 124 (V): H 8.626 8.626 7.629 0.997 RESID 125 (D): N 121.207 121.207 119.892 1.315 RESID 125 (D): HA 4.315 4.315 4.371 -0.056 RESID 125 (D): CA 54.782 54.782 57.223 -2.441 RESID 125 (D): CB 36.847 36.847 40.701 -3.854 RESID 125 (D): H 9.157 9.157 7.924 1.233 RESID 126 (Q): N 117.824 117.824 118.451 -0.627 RESID 126 (Q): HA 4.059 4.059 4.196 -0.137 RESID 126 (Q): CA 55.444 55.444 57.724 -2.280 RESID 126 (Q): CB 25.930 25.930 28.813 -2.883 RESID 126 (Q): H 8.124 8.124 7.671 0.453 RESID 127 (A): N 122.709 122.709 122.882 -0.173 RESID 127 (A): HA 4.160 4.160 4.253 -0.093 RESID 127 (A): CA 52.033 52.033 54.315 -2.282 RESID 127 (A): CB 17.106 17.106 18.921 -1.815 RESID 127 (A): H 7.950 7.950 7.518 0.432 RESID 128 (K): N 117.083 117.083 119.450 -2.367 RESID 128 (K): HA 3.823 3.823 4.007 -0.184 RESID 128 (K): CA 56.968 56.968 59.294 -2.326 RESID 128 (K): CB 29.792 29.792 32.222 -2.430 RESID 128 (K): H 8.412 8.412 8.215 0.197 RESID 129 (V): N 119.512 119.512 118.387 1.125 RESID 129 (V): HA 3.763 3.763 3.717 0.046 RESID 129 (V): CA 63.073 63.073 65.379 -2.306 RESID 129 (V): CB 28.644 28.644 31.540 -2.896 RESID 129 (V): H 7.685 7.685 7.614 0.071 RESID 130 (L): N 120.658 120.658 117.630 3.028 RESID 130 (L): HA 4.101 4.101 4.224 -0.123 RESID 130 (L): CA 54.457 54.457 56.433 -1.976 RESID 130 (L): CB 38.802 38.802 41.567 -2.765 RESID 130 (L): H 7.795 7.795 7.639 0.156 RESID 131 (A): N 120.271 120.271 121.479 -1.208 RESID 131 (A): HA 4.237 4.237 4.225 0.012 RESID 131 (A): CA 50.207 50.207 54.000 -3.793 RESID 131 (A): CB 16.125 16.125 19.157 -3.032 RESID 131 (A): H 8.018 8.018 7.933 0.085 RESID 132 (N): N 115.024 115.024 117.855 -2.831 RESID 132 (N): HA 4.612 4.612 4.501 0.111 RESID 132 (N): CA 51.078 51.078 55.642 -4.564 RESID 132 (N): CB 35.462 35.462 38.207 -2.745 RESID 132 (N): H 7.831 7.831 8.449 -0.618 RESID 133 (L): N 119.337 119.337 115.593 3.744 RESID 133 (L): HA 4.341 4.341 4.246 0.095 RESID 133 (L): CA 52.302 52.302 56.805 -4.503 RESID 133 (L): CB 39.555 39.555 41.610 -2.055 RESID 133 (L): H 7.927 7.927 7.598 0.329 RESID 134 (A): N 123.399 123.399 120.847 2.552 RESID 134 (A): HA 4.318 4.318 4.322 -0.004 RESID 134 (A): CA 49.341 49.341 50.547 -1.206 RESID 134 (A): CB 16.455 16.455 18.480 -2.025 RESID 134 (A): H 7.798 7.798 7.225 0.573 N HA C CA CB H RESID 3 (L): 0.925 -0.435 ----- -2.460 -2.071 -0.541 RESID 4 (D): 1.149 0.016 ----- -2.634 -3.279 0.509 RESID 5 (R): 2.915 -0.273 ----- -3.835 -2.710 -0.072 RESID 6 (T): -0.498 -0.504 ----- 0.249 -3.903 -0.235 RESID 7 (D): -2.439 -0.283 ----- -1.420 -3.741 0.015 RESID 8 (D): -0.257 -0.227 ----- -3.293 -4.020 -0.551 RESID 9 (L): 10.169 -0.568 ----- -0.778 -3.936 0.073 RESID 10 (V): -0.738 -0.398 ----- -0.902 -3.902 -0.119 RESID 11 (Y): 2.676 -0.526 ----- -0.947 -1.374 -0.392 RESID 12 (L): -0.186 -0.200 ----- -1.327 -2.929 1.106 RESID 13 (N): -0.028 -0.124 ----- -2.320 -2.479 0.637 RESID 14 (V): 2.564 -0.350 ----- 0.093 -3.800 1.089 RESID 15 (M): -2.788 0.183 ----- -5.489 -3.367 0.897 RESID 16 (E): 1.943 0.216 ----- -2.874 -2.441 0.223 RESID 17 (L): 1.946 -0.058 ----- -2.446 -3.428 0.389 RESID 18 (V): 1.300 -0.364 ----- -1.570 -2.850 1.237 RESID 19 (R): -0.029 -0.343 ----- -1.024 -3.164 0.199 RESID 20 (A): -0.187 0.068 ----- -2.910 -3.294 -0.109 RESID 21 (V): 0.634 -0.261 ----- -0.528 -3.166 0.912 RESID 22 (L): 3.633 -0.056 ----- -1.604 -4.328 0.814 RESID 23 (E): 1.383 0.046 ----- -3.253 -3.347 0.205 RESID 24 (L): 6.795 -0.332 ----- -0.256 -3.029 0.199 RESID 25 (K): -0.752 -0.591 ----- -1.064 -4.472 0.444 RESID 26 (N): 0.894 -0.312 ----- -2.203 -4.074 0.132 RESID 27 (E): -1.022 -0.028 ----- -2.064 -3.310 0.221 RESID 28 (L): -1.097 0.045 ----- -2.414 -2.776 -0.143 RESID 29 (S): 1.543 -0.216 ----- -0.131 -2.239 0.139 RESID 30 (Q): -2.243 0.050 ----- -4.234 -4.524 -0.170 RESID 31 (L): 4.654 -0.262 ----- -1.858 -3.273 -0.079 RESID 32 (P): ----- 0.207 ----- -3.002 -3.730 ----- RESID 33 (P): ----- 0.362 ----- -4.951 -2.995 ----- RESID 34 (E): -1.604 -0.073 ----- -3.321 -3.718 0.423 RESID 35 (G): 1.894 ----- ----- -2.675 ----- 0.593 RESID 36 (Y): -2.266 -0.014 ----- -3.210 -3.961 0.346 RESID 37 (V): -3.416 0.039 ----- -3.617 -3.314 -0.520 RESID 38 (V): 3.329 -0.362 ----- -0.845 -3.391 -0.143 RESID 39 (V): -3.293 0.292 ----- -4.340 -3.059 0.008 RESID 40 (V): 0.214 0.005 ----- -2.714 -2.814 -0.484 RESID 41 (K): 2.365 0.059 ----- -3.361 -3.005 0.007 RESID 42 (N): 2.718 0.028 ----- -2.462 -3.278 0.226 RESID 43 (V): 5.055 -0.439 ----- -1.271 -2.919 0.179 RESID 44 (G): -0.068 ----- ----- -0.737 ----- 0.801 RESID 45 (L): 2.599 -0.123 ----- -1.172 -3.205 0.129 RESID 46 (T): 2.563 -0.219 ----- -2.585 -3.530 0.383 RESID 47 (L): 3.798 0.025 ----- -3.180 -2.922 0.845 RESID 48 (R): 4.030 -0.071 ----- -1.782 -2.991 0.398 RESID 49 (K): 1.921 -0.177 ----- -1.452 -4.090 0.088 RESID 50 (L): 4.295 -0.407 ----- -1.905 -3.903 0.532 RESID 51 (I): -0.494 -0.549 ----- -3.029 -4.366 0.331 RESID 52 (G): 1.004 ----- ----- -1.098 ----- -0.271 RESID 53 (S): 1.482 -0.278 ----- -1.004 -4.843 0.043 RESID 54 (V): 4.238 -0.528 ----- -1.257 -3.869 0.417 RESID 55 (D): 0.574 0.050 ----- -1.743 -3.677 0.814 RESID 56 (D): -0.850 -0.185 ----- -2.436 -3.209 -0.659 RESID 57 (L): -0.652 -0.042 ----- -2.113 -2.234 -0.064 RESID 58 (L): -3.333 -0.123 ----- -3.396 -1.720 0.293 RESID 59 (P): ----- -0.081 ----- -1.825 -3.022 ----- RESID 60 (S): -3.391 -0.309 ----- 0.117 -2.911 0.192 RESID 61 (L): 0.303 0.007 ----- -2.681 -5.731 0.558 RESID 62 (P): ----- -0.594 ----- -0.892 -4.238 ----- RESID 63 (S): ----- 0.115 ----- -3.402 -3.211 -0.519 RESID 64 (S): -0.250 -0.278 ----- -2.368 -3.643 0.141 RESID 65 (S): 0.522 -0.090 ----- -1.753 -3.011 -0.037 RESID 66 (R): -2.390 -0.227 ----- -3.188 -3.502 -0.542 RESID 67 (T): 1.557 -0.092 ----- -2.253 -2.590 -0.396 RESID 68 (E): 0.727 0.026 ----- -2.808 -3.314 0.279 RESID 69 (I): 0.541 -0.219 ----- -3.040 -3.333 -0.110 RESID 70 (E): 0.675 0.483 ----- -3.151 -2.935 0.442 RESID 71 (G): 1.845 ----- ----- -1.145 ----- 0.186 RESID 72 (T): 0.914 -0.231 ----- -2.736 -4.360 0.329 RESID 73 (Q): 1.800 -0.285 ----- -0.981 -1.339 -0.081 RESID 74 (K): 1.317 -0.261 ----- -1.181 -3.241 -0.361 RESID 75 (L): 2.368 -0.323 ----- -2.034 -3.022 0.315 RESID 76 (L): -2.153 -0.254 ----- -1.999 -3.271 -0.309 RESID 77 (N): 2.859 -0.249 ----- -0.573 -3.667 -0.045 RESID 78 (K): 6.090 -0.355 ----- -0.905 -4.758 0.114 RESID 79 (D): 1.338 -0.105 ----- -4.061 -5.153 1.206 RESID 80 (L): 9.075 -0.465 ----- -0.349 -2.586 0.727 RESID 81 (A): -1.992 0.065 ----- -2.993 -3.922 -0.501 RESID 82 (E): 1.131 0.150 ----- -2.643 -3.249 0.317 RESID 83 (L): -0.283 -0.205 ----- -1.883 -3.355 0.311 RESID 84 (I): 1.015 0.085 ----- -3.220 -2.635 0.056 RESID 85 (N): 1.836 0.033 ----- -2.057 -2.946 0.304 RESID 86 (K): 0.261 -0.230 ----- -2.197 -4.426 0.842 RESID 87 (M): 2.087 0.099 ----- -2.088 -3.246 0.751 RESID 88 (R): 1.927 -0.004 ----- -2.268 -3.297 0.509 RESID 89 (L): 1.693 -0.411 ----- -0.962 -3.478 0.394 RESID 90 (A): -1.382 -0.046 ----- -2.663 -4.103 0.347 RESID 91 (Q): 0.995 -0.360 ----- 0.576 -2.046 0.676 RESID 92 (Q): -2.806 -0.186 ----- -0.954 -4.187 0.796 RESID 93 (N): -7.302 0.143 ----- -3.048 -2.130 -0.964 RESID 94 (A): -0.698 -0.159 ----- -0.575 -4.594 -0.281 RESID 95 (V): -6.974 0.667 ----- -5.098 -0.599 -0.357 RESID 96 (T): -2.421 -0.008 ----- -0.866 -1.748 -0.020 RESID 98 (L): 0.408 0.349 ----- -4.767 -1.357 0.002 RESID 99 (S): 2.470 -0.023 ----- -3.803 -2.388 0.262 RESID 100 (E): 0.088 -0.022 ----- -2.634 -3.424 0.698 RESID 101 (E): 0.322 0.067 ----- -2.885 -3.309 0.442 RESID 102 (A): 0.900 0.024 ----- -2.969 -3.014 0.304 RESID 103 (K): 2.702 -0.356 ----- -1.310 -3.565 0.369 RESID 104 (R): 0.509 -0.285 ----- -1.802 -3.806 0.294 RESID 105 (Q): -1.288 -0.010 ----- -2.300 -3.265 -0.320 RESID 106 (M): 4.576 -0.369 ----- -2.047 -2.362 0.389 RESID 107 (L): 0.588 -0.520 ----- -2.074 -4.261 0.620 RESID 108 (T): 3.470 -0.199 ----- -2.171 -2.904 0.867 RESID 109 (A): 0.331 -0.306 ----- -1.579 -3.959 0.418 RESID 110 (S): 0.608 0.049 ----- -2.186 -3.389 0.475 RESID 111 (H): 2.467 0.008 ----- -1.919 -2.925 0.207 RESID 112 (T): -0.139 -0.242 ----- -2.677 -2.027 0.545 RESID 113 (L): 0.351 0.088 ----- -2.089 -2.288 -0.782 RESID 114 (A): -0.202 -0.357 ----- -1.541 -4.526 -0.086 RESID 115 (V): 3.300 -0.093 ----- -2.645 -1.995 -0.171 RESID 116 (D): 3.186 0.003 ----- -1.720 -5.887 0.932 RESID 117 (A): 1.239 -0.221 ----- -2.048 -3.614 0.651 RESID 118 (K): -0.875 -0.117 ----- -2.775 -3.822 -0.165 RESID 119 (N): 1.742 0.064 ----- -2.692 -3.940 0.270 RESID 120 (L): 2.056 -0.312 ----- -0.829 -3.892 0.790 RESID 121 (L): 0.011 -0.157 ----- -2.697 -3.430 -0.208 RESID 122 (D): 0.414 -0.193 ----- -1.452 -4.607 0.548 RESID 123 (A): -0.531 -0.042 ----- -2.756 -3.292 0.526 RESID 124 (V): 4.723 -0.182 ----- -2.000 -3.881 0.997 RESID 125 (D): 1.315 -0.056 ----- -2.441 -3.854 1.233 RESID 126 (Q): -0.627 -0.137 ----- -2.280 -2.883 0.453 RESID 127 (A): -0.173 -0.093 ----- -2.282 -1.815 0.432 RESID 128 (K): -2.367 -0.184 ----- -2.326 -2.430 0.197 RESID 129 (V): 1.125 0.046 ----- -2.306 -2.896 0.071 RESID 130 (L): 3.028 -0.123 ----- -1.976 -2.765 0.156 RESID 131 (A): -1.208 0.012 ----- -3.793 -3.032 0.085 RESID 132 (N): -2.831 0.111 ----- -4.564 -2.745 -0.618 RESID 133 (L): 3.744 0.095 ----- -4.503 -2.055 0.329 RESID 134 (A): 2.552 -0.004 ----- -1.206 -2.025 0.573 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 127 Average Difference: -0.819 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 136 Average Difference: 0.131 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.471 ppm Count: 132 Average Difference: 2.192 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 3.388 ppm Count: 128 Average Difference: 3.278 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 128 Average Difference: -0.223 +/- 0.449 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 118.625 -0.994 RESID 2 (N): HA 4.616 4.616 4.979 -0.363 RESID 2 (N): CA 50.034 50.034 53.367 -3.333 RESID 2 (N): CB 35.343 35.343 39.684 -4.340 RESID 2 (N): H 8.308 8.308 8.320 -0.012 RESID 3 (L): N 122.294 122.294 124.443 -2.149 RESID 3 (L): HA 4.243 4.243 4.493 -0.250 RESID 3 (L): CA 51.936 51.936 54.688 -2.752 RESID 3 (L): CB 39.287 39.287 42.418 -3.131 RESID 3 (L): H 7.915 7.915 8.508 -0.593 RESID 4 (D): N 121.420 121.420 121.242 0.178 RESID 4 (D): HA 4.475 4.475 4.716 -0.241 RESID 4 (D): CA 51.150 51.150 52.943 -1.792 RESID 4 (D): CB 37.933 37.933 43.710 -5.777 RESID 4 (D): H 8.397 8.397 8.253 0.144 RESID 5 (R): N 122.334 122.334 123.266 -0.932 RESID 5 (R): HA 4.228 4.228 4.347 -0.119 RESID 5 (R): CA 51.530 51.530 56.241 -4.711 RESID 5 (R): CB 27.182 27.182 28.709 -1.527 RESID 5 (R): H 8.471 8.471 8.495 -0.024 RESID 6 (T): N 116.759 116.759 118.508 -1.749 RESID 6 (T): HA 3.835 3.835 4.433 -0.598 RESID 6 (T): CA 62.418 62.418 62.275 0.143 RESID 6 (T): CB 65.684 65.684 70.217 -4.533 RESID 6 (T): H 8.228 8.228 7.904 0.324 RESID 7 (D): N 120.457 120.457 126.685 -6.228 RESID 7 (D): HA 4.553 4.553 4.809 -0.256 RESID 7 (D): CA 51.185 51.185 54.247 -3.062 RESID 7 (D): CB 37.478 37.478 40.573 -3.095 RESID 7 (D): H 8.555 8.555 8.690 -0.135 RESID 8 (D): N 118.958 118.958 119.908 -0.950 RESID 8 (D): HA 4.628 4.628 4.907 -0.279 RESID 8 (D): CA 49.884 49.884 53.446 -3.562 RESID 8 (D): CB 38.699 38.699 43.047 -4.348 RESID 8 (D): H 7.392 7.392 7.600 -0.208 RESID 9 (L): N 125.523 125.523 118.866 6.657 RESID 9 (L): HA 4.092 4.092 4.634 -0.542 RESID 9 (L): CA 54.660 54.660 55.851 -1.191 RESID 9 (L): CB 38.837 38.837 43.136 -4.299 RESID 9 (L): H 8.281 8.281 8.552 -0.271 RESID 10 (V): N 119.407 119.407 121.115 -1.708 RESID 10 (V): HA 3.628 3.628 3.703 -0.075 RESID 10 (V): CA 63.749 63.749 65.901 -2.152 RESID 10 (V): CB 27.961 27.961 31.715 -3.754 RESID 10 (V): H 7.782 7.782 7.969 -0.187 RESID 11 (Y): N 119.726 119.726 114.959 4.767 RESID 11 (Y): HA 3.833 3.833 4.327 -0.494 RESID 11 (Y): CA 58.909 58.909 58.935 -0.026 RESID 11 (Y): CB 35.533 35.533 37.202 -1.669 RESID 11 (Y): H 7.886 7.886 8.321 -0.435 RESID 12 (L): N 118.175 118.175 118.169 0.006 RESID 12 (L): HA 3.760 3.760 3.725 0.035 RESID 12 (L): CA 55.180 55.180 56.035 -0.855 RESID 12 (L): CB 38.927 38.927 41.373 -2.446 RESID 12 (L): H 8.324 8.324 6.957 1.367 RESID 13 (N): N 117.097 117.097 117.253 -0.156 RESID 13 (N): HA 4.527 4.527 4.715 -0.188 RESID 13 (N): CA 52.950 52.950 55.328 -2.378 RESID 13 (N): CB 35.906 35.906 39.759 -3.853 RESID 13 (N): H 8.193 8.193 7.369 0.824 RESID 14 (V): N 123.078 123.078 118.098 4.980 RESID 14 (V): HA 3.480 3.480 3.630 -0.150 RESID 14 (V): CA 65.015 65.015 66.421 -1.406 RESID 14 (V): CB 28.303 28.303 31.293 -2.990 RESID 14 (V): H 8.757 8.757 8.004 0.753 RESID 15 (M): N 116.703 116.703 119.906 -3.203 RESID 15 (M): HA 4.231 4.231 4.132 0.099 RESID 15 (M): CA 53.872 53.872 58.740 -4.868 RESID 15 (M): CB 29.138 29.138 32.227 -3.089 RESID 15 (M): H 8.269 8.269 7.690 0.579 RESID 16 (E): N 120.646 120.646 117.947 2.699 RESID 16 (E): HA 4.117 4.117 4.054 0.063 RESID 16 (E): CA 56.211 56.211 59.152 -2.941 RESID 16 (E): CB 26.381 26.381 29.185 -2.804 RESID 16 (E): H 8.063 8.063 7.863 0.200 RESID 17 (L): N 122.872 122.872 118.982 3.890 RESID 17 (L): HA 4.120 4.120 4.259 -0.139 RESID 17 (L): CA 55.203 55.203 57.402 -2.199 RESID 17 (L): CB 38.680 38.680 42.775 -4.095 RESID 17 (L): H 7.907 7.907 7.177 0.730 RESID 18 (V): N 119.138 119.138 119.567 -0.429 RESID 18 (V): HA 3.346 3.346 3.536 -0.190 RESID 18 (V): CA 64.344 64.344 66.793 -2.449 RESID 18 (V): CB 28.696 28.696 31.564 -2.868 RESID 18 (V): H 8.691 8.691 7.857 0.834 RESID 19 (R): N 119.083 119.083 116.725 2.358 RESID 19 (R): HA 3.946 3.946 4.179 -0.233 RESID 19 (R): CA 56.997 56.997 57.283 -0.286 RESID 19 (R): CB 26.827 26.827 29.579 -2.752 RESID 19 (R): H 8.109 8.109 8.118 -0.009 RESID 20 (A): N 121.844 121.844 120.834 1.010 RESID 20 (A): HA 4.161 4.161 4.492 -0.331 RESID 20 (A): CA 52.099 52.099 53.616 -1.517 RESID 20 (A): CB 15.068 15.068 20.077 -5.009 RESID 20 (A): H 8.101 8.101 7.570 0.531 RESID 21 (V): N 117.623 117.623 118.916 -1.293 RESID 21 (V): HA 3.632 3.632 3.992 -0.360 RESID 21 (V): CA 63.618 63.618 64.764 -1.146 RESID 21 (V): CB 28.548 28.548 32.167 -3.619 RESID 21 (V): H 8.313 8.313 8.136 0.177 RESID 22 (L): N 122.709 122.709 121.011 1.698 RESID 22 (L): HA 4.074 4.074 4.161 -0.087 RESID 22 (L): CA 55.019 55.019 57.719 -2.700 RESID 22 (L): CB 38.302 38.302 41.841 -3.539 RESID 22 (L): H 8.346 8.346 7.783 0.563 RESID 23 (E): N 119.283 119.283 117.428 1.855 RESID 23 (E): HA 4.124 4.124 4.033 0.091 RESID 23 (E): CA 55.981 55.981 59.014 -3.033 RESID 23 (E): CB 26.182 26.182 28.592 -2.410 RESID 23 (E): H 8.069 8.069 8.661 -0.592 RESID 24 (L): N 120.064 120.064 114.437 5.627 RESID 24 (L): HA 3.980 3.980 4.016 -0.036 RESID 24 (L): CA 55.463 55.463 56.167 -0.704 RESID 24 (L): CB 38.323 38.323 41.702 -3.379 RESID 24 (L): H 7.609 7.609 7.519 0.090 RESID 25 (K): N 116.908 116.908 118.883 -1.975 RESID 25 (K): HA 3.818 3.818 4.017 -0.199 RESID 25 (K): CA 56.786 56.786 58.999 -2.213 RESID 25 (K): CB 28.943 28.943 32.507 -3.564 RESID 25 (K): H 7.857 7.857 7.152 0.705 RESID 26 (N): N 116.447 116.447 117.636 -1.189 RESID 26 (N): HA 4.536 4.536 4.482 0.054 RESID 26 (N): CA 52.176 52.176 55.441 -3.265 RESID 26 (N): CB 35.530 35.530 38.654 -3.124 RESID 26 (N): H 7.961 7.961 7.742 0.219 RESID 27 (E): N 118.235 118.235 117.505 0.730 RESID 27 (E): HA 4.380 4.380 4.386 -0.006 RESID 27 (E): CA 54.473 54.473 56.109 -1.636 RESID 27 (E): CB 26.635 26.635 28.736 -2.101 RESID 27 (E): H 8.197 8.197 7.728 0.469 RESID 28 (L): N 119.309 119.309 121.309 -2.000 RESID 28 (L): HA 3.983 3.983 4.297 -0.314 RESID 28 (L): CA 55.210 55.210 56.968 -1.758 RESID 28 (L): CB 38.680 38.680 42.510 -3.830 RESID 28 (L): H 8.056 8.056 7.713 0.343 RESID 29 (S): N 111.270 111.270 112.025 -0.755 RESID 29 (S): HA 4.258 4.258 4.404 -0.146 RESID 29 (S): CA 57.830 57.830 58.648 -0.818 RESID 29 (S): CB 60.019 60.019 63.053 -3.034 RESID 29 (S): H 8.075 8.075 8.070 0.005 RESID 30 (Q): N 117.929 117.929 118.777 -0.848 RESID 30 (Q): HA 4.539 4.539 4.452 0.088 RESID 30 (Q): CA 52.480 52.480 56.863 -4.383 RESID 30 (Q): CB 27.102 27.102 30.471 -3.369 RESID 30 (Q): H 7.795 7.795 8.291 -0.496 RESID 31 (L): N 122.454 122.454 120.050 2.404 RESID 31 (L): HA 4.664 4.664 4.871 -0.207 RESID 31 (L): CA 50.165 50.165 51.907 -1.742 RESID 31 (L): CB 38.701 38.701 42.947 -4.245 RESID 31 (L): H 7.644 7.644 7.626 0.018 RESID 32 (P): HA 4.862 4.862 4.692 0.170 RESID 32 (P): CA 58.335 58.335 61.587 -3.252 RESID 32 (P): CB 27.508 27.508 30.738 -3.230 RESID 33 (P): HA 4.500 4.500 4.387 0.113 RESID 33 (P): CA 59.699 59.699 62.787 -3.088 RESID 33 (P): CB 28.911 28.911 32.933 -4.022 RESID 34 (E): N 116.183 116.183 118.417 -2.234 RESID 34 (E): HA 4.029 4.029 3.974 0.055 RESID 34 (E): CA 55.817 55.817 56.954 -1.137 RESID 34 (E): CB 25.254 25.254 28.431 -3.178 RESID 34 (E): H 9.120 9.120 8.736 0.384 RESID 35 (G): N 107.066 107.066 105.889 1.177 RESID 35 (G): CA 42.921 42.921 45.926 -3.005 RESID 35 (G): H 8.314 8.314 8.393 -0.079 RESID 36 (Y): N 119.346 119.346 121.524 -2.178 RESID 36 (Y): HA 4.303 4.303 4.488 -0.185 RESID 36 (Y): CA 55.672 55.672 57.710 -2.038 RESID 36 (Y): CB 34.367 34.367 38.053 -3.686 RESID 36 (Y): H 7.781 7.781 8.097 -0.316 RESID 37 (V): N 116.348 116.348 119.132 -2.784 RESID 37 (V): HA 3.827 3.827 3.850 -0.023 RESID 37 (V): CA 62.520 62.520 64.525 -2.005 RESID 37 (V): CB 28.643 28.643 31.350 -2.707 RESID 37 (V): H 7.378 7.378 8.055 -0.677 RESID 38 (V): N 119.494 119.494 118.763 0.731 RESID 38 (V): HA 3.666 3.666 4.005 -0.339 RESID 38 (V): CA 62.989 62.989 64.966 -1.977 RESID 38 (V): CB 28.817 28.817 32.156 -3.339 RESID 38 (V): H 7.200 7.200 7.359 -0.159 RESID 39 (V): N 117.094 117.094 120.865 -3.771 RESID 39 (V): HA 3.965 3.965 3.740 0.225 RESID 39 (V): CA 62.333 62.333 65.355 -3.022 RESID 39 (V): CB 28.518 28.518 31.527 -3.009 RESID 39 (V): H 7.163 7.163 7.749 -0.586 RESID 40 (V): N 119.702 119.702 120.546 -0.844 RESID 40 (V): HA 3.534 3.534 3.611 -0.077 RESID 40 (V): CA 63.920 63.920 66.532 -2.612 RESID 40 (V): CB 28.382 28.382 31.021 -2.639 RESID 40 (V): H 7.949 7.949 7.664 0.285 RESID 41 (K): N 122.322 122.322 119.787 2.535 RESID 41 (K): HA 4.047 4.047 3.935 0.112 RESID 41 (K): CA 56.827 56.827 59.840 -3.013 RESID 41 (K): CB 29.100 29.100 32.061 -2.961 RESID 41 (K): H 8.244 8.244 7.728 0.516 RESID 42 (N): N 118.585 118.585 116.299 2.286 RESID 42 (N): HA 4.574 4.574 4.546 0.028 RESID 42 (N): CA 53.248 53.248 55.565 -2.317 RESID 42 (N): CB 34.435 34.435 38.348 -3.913 RESID 42 (N): H 7.982 7.982 7.927 0.055 RESID 43 (V): N 122.328 122.328 117.851 4.477 RESID 43 (V): HA 3.524 3.524 4.000 -0.476 RESID 43 (V): CA 64.049 64.049 64.068 -0.019 RESID 43 (V): CB 28.236 28.236 31.777 -3.541 RESID 43 (V): H 8.213 8.213 7.383 0.830 RESID 44 (G): N 106.414 106.414 106.328 0.086 RESID 44 (G): CA 44.807 44.807 45.572 -0.765 RESID 44 (G): H 8.349 8.349 8.013 0.336 RESID 45 (L): N 123.430 123.430 120.502 2.928 RESID 45 (L): HA 4.131 4.131 4.316 -0.185 RESID 45 (L): CA 54.728 54.728 56.057 -1.329 RESID 45 (L): CB 38.718 38.718 42.147 -3.429 RESID 45 (L): H 8.203 8.203 7.926 0.277 RESID 46 (T): N 117.096 117.096 114.332 2.764 RESID 46 (T): HA 3.862 3.862 4.076 -0.214 RESID 46 (T): CA 63.646 63.646 65.975 -2.329 RESID 46 (T): CB 65.380 65.380 69.269 -3.889 RESID 46 (T): H 8.098 8.098 7.733 0.365 RESID 47 (L): N 123.627 123.627 118.842 4.785 RESID 47 (L): HA 4.059 4.059 4.085 -0.026 RESID 47 (L): CA 55.041 55.041 58.239 -3.198 RESID 47 (L): CB 38.072 38.072 40.624 -2.553 RESID 47 (L): H 8.665 8.665 7.982 0.683 RESID 48 (R): N 119.322 119.322 114.512 4.810 RESID 48 (R): HA 3.937 3.937 4.116 -0.179 RESID 48 (R): CA 56.798 56.798 58.362 -1.564 RESID 48 (R): CB 26.781 26.781 29.807 -3.026 RESID 48 (R): H 8.123 8.123 7.632 0.491 RESID 49 (K): N 120.295 120.295 119.230 1.065 RESID 49 (K): HA 4.049 4.049 4.340 -0.291 RESID 49 (K): CA 56.712 56.712 57.870 -1.158 RESID 49 (K): CB 29.249 29.249 33.435 -4.186 RESID 49 (K): H 7.685 7.685 7.458 0.227 RESID 50 (L): N 121.345 121.345 116.526 4.819 RESID 50 (L): HA 4.074 4.074 4.582 -0.508 RESID 50 (L): CA 55.024 55.024 56.476 -1.452 RESID 50 (L): CB 38.309 38.309 42.146 -3.837 RESID 50 (L): H 8.157 8.157 7.786 0.371 RESID 51 (I): N 120.276 120.276 121.274 -0.998 RESID 51 (I): HA 3.418 3.418 3.897 -0.479 RESID 51 (I): CA 61.865 61.865 65.055 -3.190 RESID 51 (I): CB 33.184 33.184 37.624 -4.440 RESID 51 (I): H 8.981 8.981 8.439 0.542 RESID 52 (G): N 106.021 106.021 105.516 0.505 RESID 52 (G): CA 44.625 44.625 46.982 -2.357 RESID 52 (G): H 8.136 8.136 8.430 -0.294 RESID 53 (S): N 116.896 116.896 116.308 0.588 RESID 53 (S): HA 4.348 4.348 4.249 0.099 RESID 53 (S): CA 58.386 58.386 60.867 -2.481 RESID 53 (S): CB 59.840 59.840 63.110 -3.270 RESID 53 (S): H 8.113 8.113 7.676 0.437 RESID 54 (V): N 123.810 123.810 117.941 5.869 RESID 54 (V): HA 3.622 3.622 4.045 -0.423 RESID 54 (V): CA 63.551 63.551 63.743 -0.192 RESID 54 (V): CB 28.573 28.573 31.912 -3.339 RESID 54 (V): H 7.789 7.789 7.361 0.428 RESID 55 (D): N 122.514 122.514 120.613 1.901 RESID 55 (D): HA 4.433 4.433 4.559 -0.126 RESID 55 (D): CA 55.059 55.059 56.756 -1.697 RESID 55 (D): CB 36.787 36.787 40.568 -3.781 RESID 55 (D): H 8.626 8.626 7.482 1.144 RESID 56 (D): N 116.790 116.790 119.705 -2.915 RESID 56 (D): HA 4.374 4.374 4.519 -0.145 RESID 56 (D): CA 53.527 53.527 56.764 -3.236 RESID 56 (D): CB 37.783 37.783 41.214 -3.430 RESID 56 (D): H 7.736 7.736 7.826 -0.090 RESID 57 (L): N 118.956 118.956 116.379 2.577 RESID 57 (L): HA 4.363 4.363 4.460 -0.097 RESID 57 (L): CA 52.545 52.545 55.924 -3.379 RESID 57 (L): CB 40.602 40.602 42.179 -1.577 RESID 57 (L): H 7.358 7.358 7.865 -0.507 RESID 58 (L): N 119.411 119.411 123.557 -4.146 RESID 58 (L): HA 3.890 3.890 4.094 -0.204 RESID 58 (L): CA 57.257 57.257 60.183 -2.926 RESID 58 (L): CB 37.501 37.501 39.550 -2.050 RESID 58 (L): H 7.842 7.842 7.453 0.389 RESID 59 (P): HA 4.330 4.330 4.354 -0.024 RESID 59 (P): CA 62.566 62.566 63.703 -1.137 RESID 59 (P): CB 28.343 28.343 31.180 -2.837 RESID 60 (S): N 110.513 110.513 113.981 -3.468 RESID 60 (S): HA 4.350 4.350 4.519 -0.169 RESID 60 (S): CA 58.446 58.446 58.115 0.331 RESID 60 (S): CB 61.153 61.153 63.272 -2.119 RESID 60 (S): H 8.117 8.117 7.756 0.361 RESID 61 (L): N 122.023 122.023 121.318 0.705 RESID 61 (L): HA 4.683 4.683 4.660 0.023 RESID 61 (L): CA 49.389 49.389 52.115 -2.726 RESID 61 (L): CB 37.633 37.633 42.925 -5.292 RESID 61 (L): H 7.802 7.802 7.209 0.593 RESID 62 (P): HA 4.008 4.008 4.660 -0.651 RESID 62 (P): CA 61.194 61.194 62.262 -1.068 RESID 62 (P): CB 28.385 28.385 32.605 -4.220 RESID 63 (S): HA 4.416 4.416 4.525 -0.109 RESID 63 (S): CA 56.891 56.891 58.721 -1.830 RESID 63 (S): CB 59.896 59.896 62.322 -2.425 RESID 63 (S): H 7.985 7.985 8.465 -0.480 RESID 64 (S): N 115.279 115.279 118.413 -3.134 RESID 64 (S): HA 4.255 4.255 4.462 -0.207 RESID 64 (S): CA 57.906 57.906 59.331 -1.425 RESID 64 (S): CB 59.627 59.627 62.989 -3.362 RESID 64 (S): H 8.550 8.550 8.135 0.415 RESID 65 (S): N 117.829 117.829 119.393 -1.564 RESID 65 (S): HA 4.541 4.541 4.487 0.054 RESID 65 (S): CA 57.789 57.789 60.518 -2.729 RESID 65 (S): CB 61.171 61.171 63.507 -2.336 RESID 65 (S): H 7.510 7.510 8.317 -0.807 RESID 66 (R): N 120.276 120.276 122.449 -2.173 RESID 66 (R): HA 3.742 3.742 3.963 -0.221 RESID 66 (R): CA 57.510 57.510 60.129 -2.619 RESID 66 (R): CB 26.890 26.890 30.022 -3.132 RESID 66 (R): H 7.804 7.804 7.378 0.426 RESID 67 (T): N 113.506 113.506 113.639 -0.133 RESID 67 (T): HA 3.974 3.974 4.038 -0.064 RESID 67 (T): CA 63.482 63.482 66.544 -3.062 RESID 67 (T): CB 65.385 65.385 68.131 -2.746 RESID 67 (T): H 7.995 7.995 8.318 -0.323 RESID 68 (E): N 122.251 122.251 121.987 0.264 RESID 68 (E): HA 4.121 4.121 4.016 0.105 RESID 68 (E): CA 56.197 56.197 59.428 -3.231 RESID 68 (E): CB 26.520 26.520 28.947 -2.427 RESID 68 (E): H 7.907 7.907 7.409 0.498 RESID 69 (I): N 121.022 121.022 119.935 1.087 RESID 69 (I): HA 3.493 3.493 3.637 -0.144 RESID 69 (I): CA 62.668 62.668 65.797 -3.129 RESID 69 (I): CB 34.837 34.837 37.925 -3.088 RESID 69 (I): H 7.907 7.907 7.529 0.378 RESID 70 (E): N 120.946 120.946 119.103 1.843 RESID 70 (E): HA 4.498 4.498 3.990 0.508 RESID 70 (E): CA 56.082 56.082 58.872 -2.790 RESID 70 (E): CB 26.601 26.601 29.623 -3.022 RESID 70 (E): H 8.932 8.932 8.025 0.907 RESID 71 (G): N 106.288 106.288 105.577 0.711 RESID 71 (G): CA 44.197 44.197 45.638 -1.441 RESID 71 (G): H 8.049 8.049 7.920 0.129 RESID 72 (T): N 119.521 119.521 117.426 2.095 RESID 72 (T): HA 4.106 4.106 4.402 -0.296 RESID 72 (T): CA 63.268 63.268 64.975 -1.708 RESID 72 (T): CB 65.029 65.029 69.052 -4.023 RESID 72 (T): H 7.943 7.943 7.867 0.076 RESID 73 (Q): N 122.305 122.305 120.593 1.712 RESID 73 (Q): HA 3.773 3.773 4.293 -0.520 RESID 73 (Q): CA 57.686 57.686 57.540 0.146 RESID 73 (Q): CB 27.041 27.041 28.663 -1.622 RESID 73 (Q): H 8.472 8.472 8.464 0.008 RESID 74 (K): N 117.470 117.470 117.214 0.256 RESID 74 (K): HA 4.045 4.045 4.374 -0.329 RESID 74 (K): CA 56.876 56.876 57.882 -1.006 RESID 74 (K): CB 28.951 28.951 32.384 -3.433 RESID 74 (K): H 7.769 7.769 8.135 -0.366 RESID 75 (L): N 121.770 121.770 118.976 2.794 RESID 75 (L): HA 4.066 4.066 4.400 -0.334 RESID 75 (L): CA 54.945 54.945 57.037 -2.092 RESID 75 (L): CB 38.549 38.549 41.553 -3.005 RESID 75 (L): H 7.670 7.670 7.491 0.179 RESID 76 (L): N 118.590 118.590 120.209 -1.619 RESID 76 (L): HA 4.111 4.111 4.349 -0.238 RESID 76 (L): CA 55.200 55.200 57.154 -1.954 RESID 76 (L): CB 38.446 38.446 41.674 -3.228 RESID 76 (L): H 7.985 7.985 7.753 0.232 RESID 77 (N): N 116.292 116.292 113.515 2.777 RESID 77 (N): HA 4.448 4.448 4.685 -0.237 RESID 77 (N): CA 53.609 53.609 54.411 -0.802 RESID 77 (N): CB 35.496 35.496 39.159 -3.663 RESID 77 (N): H 7.620 7.620 7.684 -0.064 RESID 78 (K): N 124.328 124.328 118.404 5.924 RESID 78 (K): HA 4.092 4.092 4.499 -0.407 RESID 78 (K): CA 56.706 56.706 57.521 -0.815 RESID 78 (K): CB 28.745 28.745 33.533 -4.788 RESID 78 (K): H 7.939 7.939 7.927 0.012 RESID 79 (D): N 120.664 120.664 119.637 1.027 RESID 79 (D): HA 4.333 4.333 4.469 -0.136 RESID 79 (D): CA 52.584 52.584 56.538 -3.954 RESID 79 (D): CB 35.446 35.446 40.573 -5.127 RESID 79 (D): H 9.135 9.135 7.914 1.221 RESID 80 (L): N 122.863 122.863 113.513 9.350 RESID 80 (L): HA 4.065 4.065 4.669 -0.604 RESID 80 (L): CA 55.030 55.030 56.118 -1.088 RESID 80 (L): CB 37.735 37.735 40.481 -2.746 RESID 80 (L): H 8.397 8.397 7.608 0.789 RESID 81 (A): N 121.604 121.604 123.749 -2.145 RESID 81 (A): HA 4.027 4.027 4.053 -0.026 RESID 81 (A): CA 52.448 52.448 55.364 -2.916 RESID 81 (A): CB 14.402 14.402 18.045 -3.643 RESID 81 (A): H 7.730 7.730 8.128 -0.398 RESID 82 (E): N 118.196 118.196 116.773 1.423 RESID 82 (E): HA 4.289 4.289 4.199 0.090 RESID 82 (E): CA 55.821 55.821 58.730 -2.909 RESID 82 (E): CB 26.299 26.299 29.545 -3.246 RESID 82 (E): H 8.223 8.223 7.901 0.322 RESID 83 (L): N 121.033 121.033 121.698 -0.665 RESID 83 (L): HA 3.955 3.955 4.134 -0.179 RESID 83 (L): CA 55.624 55.624 57.424 -1.800 RESID 83 (L): CB 38.483 38.483 41.790 -3.307 RESID 83 (L): H 7.905 7.905 7.691 0.214 RESID 84 (I): N 119.483 119.483 118.419 1.064 RESID 84 (I): HA 3.560 3.560 3.473 0.087 RESID 84 (I): CA 62.834 62.834 66.072 -3.238 RESID 84 (I): CB 34.702 34.702 37.337 -2.635 RESID 84 (I): H 8.534 8.534 8.331 0.203 RESID 85 (N): N 118.591 118.591 116.432 2.159 RESID 85 (N): HA 4.454 4.454 4.430 0.024 RESID 85 (N): CA 53.765 53.765 55.727 -1.962 RESID 85 (N): CB 35.462 35.462 38.382 -2.920 RESID 85 (N): H 8.154 8.154 7.934 0.220 RESID 86 (K): N 117.823 117.823 119.612 -1.789 RESID 86 (K): HA 4.097 4.097 4.237 -0.140 RESID 86 (K): CA 54.888 54.888 57.840 -2.952 RESID 86 (K): CB 28.268 28.268 32.401 -4.133 RESID 86 (K): H 8.533 8.533 7.644 0.889 RESID 87 (M): N 122.900 122.900 120.072 2.828 RESID 87 (M): HA 4.386 4.386 4.284 0.102 RESID 87 (M): CA 56.165 56.165 57.159 -0.994 RESID 87 (M): CB 29.519 29.519 32.440 -2.921 RESID 87 (M): H 8.739 8.739 7.929 0.810 RESID 88 (R): N 119.722 119.722 117.958 1.764 RESID 88 (R): HA 4.119 4.119 4.079 0.040 RESID 88 (R): CA 56.287 56.287 58.608 -2.321 RESID 88 (R): CB 26.511 26.511 29.799 -3.288 RESID 88 (R): H 8.291 8.291 7.918 0.373 RESID 89 (L): N 119.699 119.699 117.908 1.791 RESID 89 (L): HA 4.072 4.072 4.477 -0.405 RESID 89 (L): CA 54.821 54.821 55.580 -0.759 RESID 89 (L): CB 38.657 38.657 42.037 -3.380 RESID 89 (L): H 7.754 7.754 7.275 0.479 RESID 90 (A): N 122.323 122.323 122.079 0.244 RESID 90 (A): HA 4.035 4.035 4.117 -0.082 RESID 90 (A): CA 52.219 52.219 54.547 -2.328 RESID 90 (A): CB 14.806 14.806 19.301 -4.495 RESID 90 (A): H 8.146 8.146 7.718 0.428 RESID 91 (Q): N 116.848 116.848 117.248 -0.400 RESID 91 (Q): HA 3.996 3.996 4.009 -0.013 RESID 91 (Q): CA 55.339 55.339 56.788 -1.449 RESID 91 (Q): CB 26.112 26.112 28.397 -2.285 RESID 91 (Q): H 8.235 8.235 7.619 0.616 RESID 92 (Q): N 118.019 118.019 120.113 -2.094 RESID 92 (Q): HA 4.135 4.135 4.065 0.070 RESID 92 (Q): CA 54.773 54.773 56.313 -1.540 RESID 92 (Q): CB 26.012 26.012 29.531 -3.519 RESID 92 (Q): H 8.045 8.045 7.974 0.071 RESID 93 (N): N 115.968 115.968 119.140 -3.172 RESID 93 (N): HA 4.807 4.807 4.399 0.408 RESID 93 (N): CA 50.779 50.779 55.564 -4.785 RESID 93 (N): CB 35.656 35.656 38.226 -2.570 RESID 93 (N): H 7.823 7.823 8.737 -0.914 RESID 94 (A): N 123.239 123.239 118.170 5.069 RESID 94 (A): HA 4.288 4.288 4.080 0.208 RESID 94 (A): CA 51.725 51.725 52.763 -1.038 RESID 94 (A): CB 16.092 16.092 17.054 -0.962 RESID 94 (A): H 7.645 7.645 8.058 -0.413 RESID 95 (V): N 111.959 111.959 116.182 -4.223 RESID 95 (V): HA 4.453 4.453 3.851 0.602 RESID 95 (V): CA 58.251 58.251 64.435 -6.184 RESID 95 (V): CB 28.512 28.512 31.574 -3.062 RESID 95 (V): H 7.891 7.891 8.038 -0.147 RESID 96 (T): N 113.698 113.698 115.576 -1.878 RESID 96 (T): HA 4.631 4.631 4.451 0.180 RESID 96 (T): CA 58.630 58.630 61.325 -2.695 RESID 96 (T): CB 68.174 68.174 67.609 0.565 RESID 96 (T): H 7.773 7.773 7.720 0.053 RESID 98 (L): N 122.520 122.520 122.767 -0.247 RESID 98 (L): HA 4.509 4.509 4.706 -0.197 RESID 98 (L): CA 51.924 51.924 54.709 -2.785 RESID 98 (L): CB 39.400 39.400 43.020 -3.620 RESID 98 (L): H 7.929 7.929 7.721 0.208 RESID 99 (S): N 116.908 116.908 116.027 0.881 RESID 99 (S): HA 4.063 4.063 4.448 -0.385 RESID 99 (S): CA 57.959 57.959 59.201 -1.242 RESID 99 (S): CB 60.553 60.553 63.498 -2.945 RESID 99 (S): H 7.890 7.890 8.454 -0.564 RESID 100 (E): N 120.438 120.438 121.482 -1.044 RESID 100 (E): HA 4.048 4.048 4.059 -0.011 RESID 100 (E): CA 56.661 56.661 59.959 -3.298 RESID 100 (E): CB 26.074 26.074 29.355 -3.281 RESID 100 (E): H 8.483 8.483 8.677 -0.194 RESID 101 (E): N 121.245 121.245 119.233 2.012 RESID 101 (E): HA 4.118 4.118 4.037 0.081 RESID 101 (E): CA 56.036 56.036 59.439 -3.403 RESID 101 (E): CB 26.068 26.068 29.268 -3.200 RESID 101 (E): H 8.265 8.265 8.609 -0.344 RESID 102 (A): N 121.752 121.752 121.838 -0.086 RESID 102 (A): HA 4.090 4.090 4.118 -0.028 RESID 102 (A): CA 52.069 52.069 54.574 -2.505 RESID 102 (A): CB 15.195 15.195 18.200 -3.005 RESID 102 (A): H 8.299 8.299 8.049 0.250 RESID 103 (K): N 119.164 119.164 119.482 -0.318 RESID 103 (K): HA 3.776 3.776 4.027 -0.251 RESID 103 (K): CA 57.444 57.444 59.605 -2.161 RESID 103 (K): CB 29.058 29.058 32.369 -3.311 RESID 103 (K): H 8.162 8.162 7.649 0.513 RESID 104 (R): N 119.658 119.658 117.959 1.699 RESID 104 (R): HA 3.938 3.938 4.004 -0.066 RESID 104 (R): CA 56.860 56.860 58.838 -1.978 RESID 104 (R): CB 26.574 26.574 29.560 -2.986 RESID 104 (R): H 8.124 8.124 7.642 0.482 RESID 105 (Q): N 118.041 118.041 117.899 0.142 RESID 105 (Q): HA 4.119 4.119 4.227 -0.108 RESID 105 (Q): CA 56.087 56.087 57.578 -1.491 RESID 105 (Q): CB 25.114 25.114 28.166 -3.052 RESID 105 (Q): H 8.239 8.239 7.685 0.554 RESID 106 (M): N 120.652 120.652 120.753 -0.101 RESID 106 (M): HA 3.874 3.874 4.142 -0.268 RESID 106 (M): CA 56.806 56.806 59.461 -2.655 RESID 106 (M): CB 29.684 29.684 32.688 -3.004 RESID 106 (M): H 8.018 8.018 7.872 0.146 RESID 107 (L): N 121.392 121.392 118.500 2.892 RESID 107 (L): HA 3.975 3.975 4.123 -0.148 RESID 107 (L): CA 55.240 55.240 57.729 -2.489 RESID 107 (L): CB 37.729 37.729 41.771 -4.042 RESID 107 (L): H 8.347 8.347 7.623 0.724 RESID 108 (T): N 118.592 118.592 114.438 4.154 RESID 108 (T): HA 4.001 4.001 4.033 -0.032 RESID 108 (T): CA 63.629 63.629 66.101 -2.472 RESID 108 (T): CB 65.560 65.560 68.859 -3.299 RESID 108 (T): H 8.554 8.554 7.541 1.013 RESID 109 (A): N 123.471 123.471 121.749 1.722 RESID 109 (A): HA 4.248 4.248 4.332 -0.084 RESID 109 (A): CA 51.865 51.865 53.784 -1.919 RESID 109 (A): CB 15.003 15.003 19.401 -4.398 RESID 109 (A): H 7.931 7.931 7.416 0.515 RESID 110 (S): N 116.087 116.087 114.971 1.116 RESID 110 (S): HA 4.048 4.048 4.040 0.008 RESID 110 (S): CA 59.406 59.406 62.592 -3.186 RESID 110 (S): CB 59.468 59.468 63.127 -3.659 RESID 110 (S): H 8.362 8.362 7.951 0.411 RESID 111 (H): N 123.445 123.445 120.854 2.591 RESID 111 (H): HA 4.256 4.256 4.253 0.003 RESID 111 (H): CA 57.122 57.122 59.147 -2.025 RESID 111 (H): CB 26.863 26.863 30.035 -3.172 RESID 111 (H): H 8.022 8.022 7.910 0.112 RESID 112 (T): N 115.601 115.601 115.702 -0.101 RESID 112 (T): HA 3.674 3.674 3.867 -0.193 RESID 112 (T): CA 63.525 63.525 66.562 -3.037 RESID 112 (T): CB 66.081 66.081 68.156 -2.075 RESID 112 (T): H 8.185 8.185 7.487 0.698 RESID 113 (L): N 119.695 119.695 118.934 0.761 RESID 113 (L): HA 4.258 4.258 4.143 0.115 RESID 113 (L): CA 55.454 55.454 57.458 -2.004 RESID 113 (L): CB 39.351 39.351 41.674 -2.323 RESID 113 (L): H 7.129 7.129 7.745 -0.616 RESID 114 (A): N 119.562 119.562 118.894 0.668 RESID 114 (A): HA 3.835 3.835 4.231 -0.396 RESID 114 (A): CA 52.446 52.446 53.380 -0.934 RESID 114 (A): CB 15.110 15.110 19.755 -4.645 RESID 114 (A): H 7.474 7.474 7.361 0.113 RESID 115 (V): N 120.076 120.076 119.688 0.388 RESID 115 (V): HA 3.420 3.420 3.471 -0.051 RESID 115 (V): CA 63.466 63.466 66.820 -3.354 RESID 115 (V): CB 28.592 28.592 31.328 -2.736 RESID 115 (V): H 8.088 8.088 8.509 -0.421 RESID 116 (D): N 120.644 120.644 118.254 2.390 RESID 116 (D): HA 4.535 4.535 4.573 -0.038 RESID 116 (D): CA 54.112 54.112 56.463 -2.351 RESID 116 (D): CB 35.328 35.328 40.775 -5.447 RESID 116 (D): H 8.538 8.538 8.096 0.442 RESID 117 (A): N 124.024 124.024 120.587 3.437 RESID 117 (A): HA 3.957 3.957 4.388 -0.431 RESID 117 (A): CA 52.394 52.394 52.579 -0.185 RESID 117 (A): CB 15.116 15.116 18.685 -3.569 RESID 117 (A): H 8.441 8.441 7.686 0.755 RESID 118 (K): N 118.777 118.777 117.871 0.906 RESID 118 (K): HA 3.932 3.932 4.499 -0.567 RESID 118 (K): CA 56.394 56.394 57.924 -1.530 RESID 118 (K): CB 28.451 28.451 34.270 -5.819 RESID 118 (K): H 7.633 7.633 7.582 0.051 RESID 119 (N): N 119.142 119.142 119.424 -0.282 RESID 119 (N): HA 4.533 4.533 4.438 0.095 RESID 119 (N): CA 52.995 52.995 55.970 -2.975 RESID 119 (N): CB 34.084 34.084 38.268 -4.184 RESID 119 (N): H 8.224 8.224 7.848 0.376 RESID 120 (L): N 123.090 123.090 120.158 2.932 RESID 120 (L): HA 4.117 4.117 4.266 -0.149 RESID 120 (L): CA 55.325 55.325 56.558 -1.233 RESID 120 (L): CB 37.463 37.463 42.093 -4.630 RESID 120 (L): H 8.112 8.112 7.553 0.559 RESID 121 (L): N 120.452 120.452 120.593 -0.141 RESID 121 (L): HA 3.835 3.835 3.948 -0.113 RESID 121 (L): CA 55.202 55.202 57.741 -2.539 RESID 121 (L): CB 38.602 38.602 41.373 -2.771 RESID 121 (L): H 7.838 7.838 7.391 0.447 RESID 122 (D): N 117.456 117.456 118.198 -0.742 RESID 122 (D): HA 4.371 4.371 4.414 -0.043 RESID 122 (D): CA 54.605 54.605 57.012 -2.407 RESID 122 (D): CB 37.188 37.188 40.685 -3.497 RESID 122 (D): H 8.255 8.255 7.872 0.383 RESID 123 (A): N 122.347 122.347 122.419 -0.072 RESID 123 (A): HA 4.172 4.172 4.132 0.040 RESID 123 (A): CA 52.081 52.081 55.074 -2.993 RESID 123 (A): CB 15.170 15.170 18.827 -3.657 RESID 123 (A): H 7.954 7.954 7.501 0.453 RESID 124 (V): N 121.576 121.576 116.224 5.352 RESID 124 (V): HA 3.512 3.512 3.579 -0.067 RESID 124 (V): CA 64.113 64.113 66.594 -2.481 RESID 124 (V): CB 28.266 28.266 31.395 -3.129 RESID 124 (V): H 8.626 8.626 8.254 0.372 RESID 125 (D): N 121.207 121.207 120.726 0.481 RESID 125 (D): HA 4.315 4.315 4.491 -0.176 RESID 125 (D): CA 54.782 54.782 57.218 -2.436 RESID 125 (D): CB 36.847 36.847 40.826 -3.979 RESID 125 (D): H 9.157 9.157 7.982 1.175 RESID 126 (Q): N 117.824 117.824 118.183 -0.359 RESID 126 (Q): HA 4.059 4.059 4.205 -0.146 RESID 126 (Q): CA 55.444 55.444 58.045 -2.601 RESID 126 (Q): CB 25.930 25.930 29.181 -3.252 RESID 126 (Q): H 8.124 8.124 7.451 0.673 RESID 127 (A): N 122.709 122.709 123.704 -0.995 RESID 127 (A): HA 4.160 4.160 3.979 0.181 RESID 127 (A): CA 52.033 52.033 55.285 -3.252 RESID 127 (A): CB 17.106 17.106 18.335 -1.229 RESID 127 (A): H 7.950 7.950 8.449 -0.499 RESID 128 (K): N 117.083 117.083 116.253 0.830 RESID 128 (K): HA 3.823 3.823 4.124 -0.301 RESID 128 (K): CA 56.968 56.968 58.822 -1.854 RESID 128 (K): CB 29.792 29.792 32.225 -2.433 RESID 128 (K): H 8.412 8.412 8.116 0.296 RESID 129 (V): N 119.512 119.512 118.543 0.969 RESID 129 (V): HA 3.763 3.763 3.883 -0.120 RESID 129 (V): CA 63.073 63.073 64.603 -1.530 RESID 129 (V): CB 28.644 28.644 32.045 -3.401 RESID 129 (V): H 7.685 7.685 7.481 0.204 RESID 130 (L): N 120.658 120.658 120.355 0.303 RESID 130 (L): HA 4.101 4.101 3.965 0.136 RESID 130 (L): CA 54.457 54.457 57.902 -3.445 RESID 130 (L): CB 38.802 38.802 40.768 -1.966 RESID 130 (L): H 7.795 7.795 7.597 0.198 RESID 131 (A): N 120.271 120.271 119.721 0.550 RESID 131 (A): HA 4.237 4.237 4.041 0.196 RESID 131 (A): CA 50.207 50.207 54.619 -4.412 RESID 131 (A): CB 16.125 16.125 18.575 -2.450 RESID 131 (A): H 8.018 8.018 8.001 0.017 RESID 132 (N): N 115.024 115.024 115.610 -0.586 RESID 132 (N): HA 4.612 4.612 4.508 0.104 RESID 132 (N): CA 51.078 51.078 54.920 -3.842 RESID 132 (N): CB 35.462 35.462 38.464 -3.002 RESID 132 (N): H 7.831 7.831 7.518 0.313 RESID 133 (L): N 119.337 119.337 119.515 -0.178 RESID 133 (L): HA 4.341 4.341 4.069 0.272 RESID 133 (L): CA 52.302 52.302 56.576 -4.274 RESID 133 (L): CB 39.555 39.555 41.929 -2.374 RESID 133 (L): H 7.927 7.927 7.376 0.551 RESID 134 (A): N 123.399 123.399 119.924 3.475 RESID 134 (A): HA 4.318 4.318 4.390 -0.072 RESID 134 (A): CA 49.341 49.341 51.226 -1.885 RESID 134 (A): CB 16.455 16.455 19.916 -3.461 RESID 134 (A): H 7.798 7.798 7.294 0.504 N HA C CA CB H RESID 3 (L): -2.149 -0.250 ----- -2.752 -3.131 -0.593 RESID 4 (D): 0.178 -0.241 ----- -1.792 -5.777 0.144 RESID 5 (R): -0.932 -0.119 ----- -4.711 -1.527 -0.024 RESID 6 (T): -1.749 -0.598 ----- 0.143 -4.533 0.324 RESID 7 (D): -6.228 -0.256 ----- -3.062 -3.095 -0.135 RESID 8 (D): -0.950 -0.279 ----- -3.562 -4.348 -0.208 RESID 9 (L): 6.657 -0.542 ----- -1.191 -4.299 -0.271 RESID 10 (V): -1.708 -0.075 ----- -2.152 -3.754 -0.187 RESID 11 (Y): 4.767 -0.494 ----- -0.026 -1.669 -0.435 RESID 12 (L): 0.006 0.035 ----- -0.855 -2.446 1.367 RESID 13 (N): -0.156 -0.188 ----- -2.378 -3.853 0.824 RESID 14 (V): 4.980 -0.150 ----- -1.406 -2.990 0.753 RESID 15 (M): -3.203 0.099 ----- -4.868 -3.089 0.579 RESID 16 (E): 2.699 0.063 ----- -2.941 -2.804 0.200 RESID 17 (L): 3.890 -0.139 ----- -2.199 -4.095 0.730 RESID 18 (V): -0.429 -0.190 ----- -2.449 -2.868 0.834 RESID 19 (R): 2.358 -0.233 ----- -0.286 -2.752 -0.009 RESID 20 (A): 1.010 -0.331 ----- -1.517 -5.009 0.531 RESID 21 (V): -1.293 -0.360 ----- -1.146 -3.619 0.177 RESID 22 (L): 1.698 -0.087 ----- -2.700 -3.539 0.563 RESID 23 (E): 1.855 0.091 ----- -3.033 -2.410 -0.592 RESID 24 (L): 5.627 -0.036 ----- -0.704 -3.379 0.090 RESID 25 (K): -1.975 -0.199 ----- -2.213 -3.564 0.705 RESID 26 (N): -1.189 0.054 ----- -3.265 -3.124 0.219 RESID 27 (E): 0.730 -0.006 ----- -1.636 -2.101 0.469 RESID 28 (L): -2.000 -0.314 ----- -1.758 -3.830 0.343 RESID 29 (S): -0.755 -0.146 ----- -0.818 -3.034 0.005 RESID 30 (Q): -0.848 0.088 ----- -4.383 -3.369 -0.496 RESID 31 (L): 2.404 -0.207 ----- -1.742 -4.245 0.018 RESID 32 (P): ----- 0.170 ----- -3.252 -3.230 ----- RESID 33 (P): ----- 0.113 ----- -3.088 -4.022 ----- RESID 34 (E): -2.234 0.055 ----- -1.137 -3.178 0.384 RESID 35 (G): 1.177 ----- ----- -3.005 ----- -0.079 RESID 36 (Y): -2.178 -0.185 ----- -2.038 -3.686 -0.316 RESID 37 (V): -2.784 -0.023 ----- -2.005 -2.707 -0.677 RESID 38 (V): 0.731 -0.339 ----- -1.977 -3.339 -0.159 RESID 39 (V): -3.771 0.225 ----- -3.022 -3.009 -0.586 RESID 40 (V): -0.844 -0.077 ----- -2.612 -2.639 0.285 RESID 41 (K): 2.535 0.112 ----- -3.013 -2.961 0.516 RESID 42 (N): 2.286 0.028 ----- -2.317 -3.913 0.055 RESID 43 (V): 4.477 -0.476 ----- -0.019 -3.541 0.830 RESID 44 (G): 0.086 ----- ----- -0.765 ----- 0.336 RESID 45 (L): 2.928 -0.185 ----- -1.329 -3.429 0.277 RESID 46 (T): 2.764 -0.214 ----- -2.329 -3.889 0.365 RESID 47 (L): 4.785 -0.026 ----- -3.198 -2.553 0.683 RESID 48 (R): 4.810 -0.179 ----- -1.564 -3.026 0.491 RESID 49 (K): 1.065 -0.291 ----- -1.158 -4.186 0.227 RESID 50 (L): 4.819 -0.508 ----- -1.452 -3.837 0.371 RESID 51 (I): -0.998 -0.479 ----- -3.190 -4.440 0.542 RESID 52 (G): 0.505 ----- ----- -2.357 ----- -0.294 RESID 53 (S): 0.588 0.099 ----- -2.481 -3.270 0.437 RESID 54 (V): 5.869 -0.423 ----- -0.192 -3.339 0.428 RESID 55 (D): 1.901 -0.126 ----- -1.697 -3.781 1.144 RESID 56 (D): -2.915 -0.145 ----- -3.236 -3.430 -0.090 RESID 57 (L): 2.577 -0.097 ----- -3.379 -1.577 -0.507 RESID 58 (L): -4.146 -0.204 ----- -2.926 -2.050 0.389 RESID 59 (P): ----- -0.024 ----- -1.137 -2.837 ----- RESID 60 (S): -3.468 -0.169 ----- 0.331 -2.119 0.361 RESID 61 (L): 0.705 0.023 ----- -2.726 -5.292 0.593 RESID 62 (P): ----- -0.651 ----- -1.068 -4.220 ----- RESID 63 (S): ----- -0.109 ----- -1.830 -2.425 -0.480 RESID 64 (S): -3.134 -0.207 ----- -1.425 -3.362 0.415 RESID 65 (S): -1.564 0.054 ----- -2.729 -2.336 -0.807 RESID 66 (R): -2.173 -0.221 ----- -2.619 -3.132 0.426 RESID 67 (T): -0.133 -0.064 ----- -3.062 -2.746 -0.323 RESID 68 (E): 0.264 0.105 ----- -3.231 -2.427 0.498 RESID 69 (I): 1.087 -0.144 ----- -3.129 -3.088 0.378 RESID 70 (E): 1.843 0.508 ----- -2.790 -3.022 0.907 RESID 71 (G): 0.711 ----- ----- -1.441 ----- 0.129 RESID 72 (T): 2.095 -0.296 ----- -1.708 -4.023 0.076 RESID 73 (Q): 1.712 -0.520 ----- 0.146 -1.622 0.008 RESID 74 (K): 0.256 -0.329 ----- -1.006 -3.433 -0.366 RESID 75 (L): 2.794 -0.334 ----- -2.092 -3.005 0.179 RESID 76 (L): -1.619 -0.238 ----- -1.954 -3.228 0.232 RESID 77 (N): 2.777 -0.237 ----- -0.802 -3.663 -0.064 RESID 78 (K): 5.924 -0.407 ----- -0.815 -4.788 0.012 RESID 79 (D): 1.027 -0.136 ----- -3.954 -5.127 1.221 RESID 80 (L): 9.350 -0.604 ----- -1.088 -2.746 0.789 RESID 81 (A): -2.145 -0.026 ----- -2.916 -3.643 -0.398 RESID 82 (E): 1.423 0.090 ----- -2.909 -3.246 0.322 RESID 83 (L): -0.665 -0.179 ----- -1.800 -3.307 0.214 RESID 84 (I): 1.064 0.087 ----- -3.238 -2.635 0.203 RESID 85 (N): 2.159 0.024 ----- -1.962 -2.920 0.220 RESID 86 (K): -1.789 -0.140 ----- -2.952 -4.133 0.889 RESID 87 (M): 2.828 0.102 ----- -0.994 -2.921 0.810 RESID 88 (R): 1.764 0.040 ----- -2.321 -3.288 0.373 RESID 89 (L): 1.791 -0.405 ----- -0.759 -3.380 0.479 RESID 90 (A): 0.244 -0.082 ----- -2.328 -4.495 0.428 RESID 91 (Q): -0.400 -0.013 ----- -1.449 -2.285 0.616 RESID 92 (Q): -2.094 0.070 ----- -1.540 -3.519 0.071 RESID 93 (N): -3.172 0.408 ----- -4.785 -2.570 -0.914 RESID 94 (A): 5.069 0.208 ----- -1.038 -0.962 -0.413 RESID 95 (V): -4.223 0.602 ----- -6.184 -3.062 -0.147 RESID 96 (T): -1.878 0.180 ----- -2.695 0.565 0.053 RESID 98 (L): -0.247 -0.197 ----- -2.785 -3.620 0.208 RESID 99 (S): 0.881 -0.385 ----- -1.242 -2.945 -0.564 RESID 100 (E): -1.044 -0.011 ----- -3.298 -3.281 -0.194 RESID 101 (E): 2.012 0.081 ----- -3.403 -3.200 -0.344 RESID 102 (A): -0.086 -0.028 ----- -2.505 -3.005 0.250 RESID 103 (K): -0.318 -0.251 ----- -2.161 -3.311 0.513 RESID 104 (R): 1.699 -0.066 ----- -1.978 -2.986 0.482 RESID 105 (Q): 0.142 -0.108 ----- -1.491 -3.052 0.554 RESID 106 (M): -0.101 -0.268 ----- -2.655 -3.004 0.146 RESID 107 (L): 2.892 -0.148 ----- -2.489 -4.042 0.724 RESID 108 (T): 4.154 -0.032 ----- -2.472 -3.299 1.013 RESID 109 (A): 1.722 -0.084 ----- -1.919 -4.398 0.515 RESID 110 (S): 1.116 0.008 ----- -3.186 -3.659 0.411 RESID 111 (H): 2.591 0.003 ----- -2.025 -3.172 0.112 RESID 112 (T): -0.101 -0.193 ----- -3.037 -2.075 0.698 RESID 113 (L): 0.761 0.115 ----- -2.004 -2.323 -0.616 RESID 114 (A): 0.668 -0.396 ----- -0.934 -4.645 0.113 RESID 115 (V): 0.388 -0.051 ----- -3.354 -2.736 -0.421 RESID 116 (D): 2.390 -0.038 ----- -2.351 -5.447 0.442 RESID 117 (A): 3.437 -0.431 ----- -0.185 -3.569 0.755 RESID 118 (K): 0.906 -0.567 ----- -1.530 -5.819 0.051 RESID 119 (N): -0.282 0.095 ----- -2.975 -4.184 0.376 RESID 120 (L): 2.932 -0.149 ----- -1.233 -4.630 0.559 RESID 121 (L): -0.141 -0.113 ----- -2.539 -2.771 0.447 RESID 122 (D): -0.742 -0.043 ----- -2.407 -3.497 0.383 RESID 123 (A): -0.072 0.040 ----- -2.993 -3.657 0.453 RESID 124 (V): 5.352 -0.067 ----- -2.481 -3.129 0.372 RESID 125 (D): 0.481 -0.176 ----- -2.436 -3.979 1.175 RESID 126 (Q): -0.359 -0.146 ----- -2.601 -3.252 0.673 RESID 127 (A): -0.995 0.181 ----- -3.252 -1.229 -0.499 RESID 128 (K): 0.830 -0.301 ----- -1.854 -2.433 0.296 RESID 129 (V): 0.969 -0.120 ----- -1.530 -3.401 0.204 RESID 130 (L): 0.303 0.136 ----- -3.445 -1.966 0.198 RESID 131 (A): 0.550 0.196 ----- -4.412 -2.450 0.017 RESID 132 (N): -0.586 0.104 ----- -3.842 -3.002 0.313 RESID 133 (L): -0.178 0.272 ----- -4.274 -2.374 0.551 RESID 134 (A): 3.475 -0.072 ----- -1.885 -3.461 0.504 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 127 Average Difference: -0.710 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 136 Average Difference: 0.109 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.498 ppm Count: 132 Average Difference: 2.232 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 3.403 ppm Count: 128 Average Difference: 3.274 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 128 Average Difference: -0.225 +/- 0.448 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 121.416 -3.785 RESID 2 (N): HA 4.616 4.616 5.080 -0.464 RESID 2 (N): CA 50.034 50.034 53.226 -3.192 RESID 2 (N): CB 35.343 35.343 39.019 -3.676 RESID 2 (N): H 8.308 8.308 8.422 -0.114 RESID 3 (L): N 122.294 122.294 124.270 -1.976 RESID 3 (L): HA 4.243 4.243 4.524 -0.281 RESID 3 (L): CA 51.936 51.936 54.397 -2.461 RESID 3 (L): CB 39.287 39.287 42.212 -2.925 RESID 3 (L): H 7.915 7.915 8.419 -0.504 RESID 4 (D): N 121.420 121.420 121.851 -0.431 RESID 4 (D): HA 4.475 4.475 4.801 -0.326 RESID 4 (D): CA 51.150 51.150 53.585 -2.435 RESID 4 (D): CB 37.933 37.933 41.602 -3.669 RESID 4 (D): H 8.397 8.397 8.162 0.235 RESID 5 (R): N 122.334 122.334 124.122 -1.788 RESID 5 (R): HA 4.228 4.228 4.746 -0.518 RESID 5 (R): CA 51.530 51.530 55.887 -4.357 RESID 5 (R): CB 27.182 27.182 30.971 -3.789 RESID 5 (R): H 8.471 8.471 8.669 -0.198 RESID 6 (T): N 116.759 116.759 116.440 0.319 RESID 6 (T): HA 3.835 3.835 4.427 -0.592 RESID 6 (T): CA 62.418 62.418 61.617 0.801 RESID 6 (T): CB 65.684 65.684 69.545 -3.861 RESID 6 (T): H 8.228 8.228 8.285 -0.057 RESID 7 (D): N 120.457 120.457 121.955 -1.498 RESID 7 (D): HA 4.553 4.553 4.804 -0.251 RESID 7 (D): CA 51.185 51.185 54.272 -3.087 RESID 7 (D): CB 37.478 37.478 41.120 -3.642 RESID 7 (D): H 8.555 8.555 8.456 0.099 RESID 8 (D): N 118.958 118.958 120.933 -1.975 RESID 8 (D): HA 4.628 4.628 4.704 -0.076 RESID 8 (D): CA 49.884 49.884 54.457 -4.573 RESID 8 (D): CB 38.699 38.699 39.163 -0.464 RESID 8 (D): H 7.392 7.392 8.278 -0.886 RESID 9 (L): N 125.523 125.523 121.039 4.484 RESID 9 (L): HA 4.092 4.092 4.139 -0.047 RESID 9 (L): CA 54.660 54.660 58.235 -3.575 RESID 9 (L): CB 38.837 38.837 41.533 -2.696 RESID 9 (L): H 8.281 8.281 7.927 0.354 RESID 10 (V): N 119.407 119.407 114.116 5.291 RESID 10 (V): HA 3.628 3.628 3.878 -0.250 RESID 10 (V): CA 63.749 63.749 63.419 0.330 RESID 10 (V): CB 27.961 27.961 30.474 -2.513 RESID 10 (V): H 7.782 7.782 7.750 0.032 RESID 11 (Y): N 119.726 119.726 120.865 -1.139 RESID 11 (Y): HA 3.833 3.833 4.484 -0.651 RESID 11 (Y): CA 58.909 58.909 60.320 -1.411 RESID 11 (Y): CB 35.533 35.533 39.426 -3.893 RESID 11 (Y): H 7.886 7.886 8.042 -0.156 RESID 12 (L): N 118.175 118.175 120.310 -2.135 RESID 12 (L): HA 3.760 3.760 3.385 0.375 RESID 12 (L): CA 55.180 55.180 58.149 -2.969 RESID 12 (L): CB 38.927 38.927 41.301 -2.374 RESID 12 (L): H 8.324 8.324 7.645 0.679 RESID 13 (N): N 117.097 117.097 116.178 0.919 RESID 13 (N): HA 4.527 4.527 4.775 -0.248 RESID 13 (N): CA 52.950 52.950 55.789 -2.839 RESID 13 (N): CB 35.906 35.906 38.841 -2.935 RESID 13 (N): H 8.193 8.193 7.498 0.695 RESID 14 (V): N 123.078 123.078 121.026 2.052 RESID 14 (V): HA 3.480 3.480 3.587 -0.107 RESID 14 (V): CA 65.015 65.015 66.666 -1.651 RESID 14 (V): CB 28.303 28.303 31.502 -3.199 RESID 14 (V): H 8.757 8.757 7.230 1.527 RESID 15 (M): N 116.703 116.703 119.401 -2.698 RESID 15 (M): HA 4.231 4.231 4.034 0.197 RESID 15 (M): CA 53.872 53.872 59.406 -5.534 RESID 15 (M): CB 29.138 29.138 32.372 -3.234 RESID 15 (M): H 8.269 8.269 8.383 -0.114 RESID 16 (E): N 120.646 120.646 119.326 1.320 RESID 16 (E): HA 4.117 4.117 3.896 0.221 RESID 16 (E): CA 56.211 56.211 58.890 -2.679 RESID 16 (E): CB 26.381 26.381 28.937 -2.556 RESID 16 (E): H 8.063 8.063 7.610 0.453 RESID 17 (L): N 122.872 122.872 121.462 1.410 RESID 17 (L): HA 4.120 4.120 4.115 0.005 RESID 17 (L): CA 55.203 55.203 57.691 -2.488 RESID 17 (L): CB 38.680 38.680 42.426 -3.746 RESID 17 (L): H 7.907 7.907 7.736 0.171 RESID 18 (V): N 119.138 119.138 117.242 1.896 RESID 18 (V): HA 3.346 3.346 3.688 -0.342 RESID 18 (V): CA 64.344 64.344 65.999 -1.655 RESID 18 (V): CB 28.696 28.696 31.065 -2.369 RESID 18 (V): H 8.691 8.691 7.614 1.077 RESID 19 (R): N 119.083 119.083 119.735 -0.652 RESID 19 (R): HA 3.946 3.946 4.221 -0.275 RESID 19 (R): CA 56.997 56.997 58.853 -1.856 RESID 19 (R): CB 26.827 26.827 30.591 -3.764 RESID 19 (R): H 8.109 8.109 7.456 0.653 RESID 20 (A): N 121.844 121.844 121.796 0.048 RESID 20 (A): HA 4.161 4.161 4.173 -0.012 RESID 20 (A): CA 52.099 52.099 54.778 -2.679 RESID 20 (A): CB 15.068 15.068 18.389 -3.321 RESID 20 (A): H 8.101 8.101 7.911 0.190 RESID 21 (V): N 117.623 117.623 116.642 0.981 RESID 21 (V): HA 3.632 3.632 3.930 -0.298 RESID 21 (V): CA 63.618 63.618 63.849 -0.231 RESID 21 (V): CB 28.548 28.548 32.045 -3.497 RESID 21 (V): H 8.313 8.313 8.207 0.106 RESID 22 (L): N 122.709 122.709 119.061 3.648 RESID 22 (L): HA 4.074 4.074 4.274 -0.200 RESID 22 (L): CA 55.019 55.019 56.546 -1.527 RESID 22 (L): CB 38.302 38.302 42.514 -4.213 RESID 22 (L): H 8.346 8.346 7.266 1.080 RESID 23 (E): N 119.283 119.283 120.029 -0.746 RESID 23 (E): HA 4.124 4.124 4.123 0.001 RESID 23 (E): CA 55.981 55.981 58.808 -2.827 RESID 23 (E): CB 26.182 26.182 29.257 -3.075 RESID 23 (E): H 8.069 8.069 8.252 -0.183 RESID 24 (L): N 120.064 120.064 117.242 2.822 RESID 24 (L): HA 3.980 3.980 4.288 -0.308 RESID 24 (L): CA 55.463 55.463 57.586 -2.123 RESID 24 (L): CB 38.323 38.323 41.539 -3.216 RESID 24 (L): H 7.609 7.609 7.506 0.103 RESID 25 (K): N 116.908 116.908 119.532 -2.624 RESID 25 (K): HA 3.818 3.818 3.850 -0.032 RESID 25 (K): CA 56.786 56.786 59.950 -3.164 RESID 25 (K): CB 28.943 28.943 31.891 -2.948 RESID 25 (K): H 7.857 7.857 7.998 -0.141 RESID 26 (N): N 116.447 116.447 115.850 0.597 RESID 26 (N): HA 4.536 4.536 4.570 -0.034 RESID 26 (N): CA 52.176 52.176 55.279 -3.103 RESID 26 (N): CB 35.530 35.530 37.980 -2.450 RESID 26 (N): H 7.961 7.961 8.290 -0.329 RESID 27 (E): N 118.235 118.235 119.390 -1.155 RESID 27 (E): HA 4.380 4.380 4.252 0.128 RESID 27 (E): CA 54.473 54.473 57.357 -2.884 RESID 27 (E): CB 26.635 26.635 29.431 -2.796 RESID 27 (E): H 8.197 8.197 7.566 0.631 RESID 28 (L): N 119.309 119.309 120.698 -1.389 RESID 28 (L): HA 3.983 3.983 3.961 0.022 RESID 28 (L): CA 55.210 55.210 57.895 -2.684 RESID 28 (L): CB 38.680 38.680 41.455 -2.775 RESID 28 (L): H 8.056 8.056 7.324 0.732 RESID 29 (S): N 111.270 111.270 112.136 -0.866 RESID 29 (S): HA 4.258 4.258 4.508 -0.250 RESID 29 (S): CA 57.830 57.830 58.261 -0.431 RESID 29 (S): CB 60.019 60.019 62.595 -2.576 RESID 29 (S): H 8.075 8.075 8.133 -0.058 RESID 30 (Q): N 117.929 117.929 119.186 -1.257 RESID 30 (Q): HA 4.539 4.539 4.483 0.056 RESID 30 (Q): CA 52.480 52.480 56.198 -3.718 RESID 30 (Q): CB 27.102 27.102 30.280 -3.178 RESID 30 (Q): H 7.795 7.795 7.847 -0.052 RESID 31 (L): N 122.454 122.454 122.338 0.116 RESID 31 (L): HA 4.664 4.664 4.728 -0.064 RESID 31 (L): CA 50.165 50.165 52.826 -2.661 RESID 31 (L): CB 38.701 38.701 42.139 -3.438 RESID 31 (L): H 7.644 7.644 7.619 0.025 RESID 32 (P): HA 4.862 4.862 4.620 0.242 RESID 32 (P): CA 58.335 58.335 61.263 -2.928 RESID 32 (P): CB 27.508 27.508 31.604 -4.096 RESID 33 (P): HA 4.500 4.500 4.431 0.069 RESID 33 (P): CA 59.699 59.699 65.234 -5.535 RESID 33 (P): CB 28.911 28.911 32.212 -3.301 RESID 34 (E): N 116.183 116.183 119.508 -3.325 RESID 34 (E): HA 4.029 4.029 4.205 -0.176 RESID 34 (E): CA 55.817 55.817 58.733 -2.916 RESID 34 (E): CB 25.254 25.254 29.016 -3.762 RESID 34 (E): H 9.120 9.120 8.748 0.372 RESID 35 (G): N 107.066 107.066 104.849 2.217 RESID 35 (G): CA 42.921 42.921 44.821 -1.899 RESID 35 (G): H 8.314 8.314 8.027 0.287 RESID 36 (Y): N 119.346 119.346 121.462 -2.116 RESID 36 (Y): HA 4.303 4.303 4.810 -0.507 RESID 36 (Y): CA 55.672 55.672 58.758 -3.086 RESID 36 (Y): CB 34.367 34.367 40.492 -6.125 RESID 36 (Y): H 7.781 7.781 7.943 -0.162 RESID 37 (V): N 116.348 116.348 121.487 -5.139 RESID 37 (V): HA 3.827 3.827 3.612 0.215 RESID 37 (V): CA 62.520 62.520 66.160 -3.640 RESID 37 (V): CB 28.643 28.643 31.944 -3.301 RESID 37 (V): H 7.378 7.378 7.694 -0.316 RESID 38 (V): N 119.494 119.494 116.518 2.976 RESID 38 (V): HA 3.666 3.666 3.734 -0.068 RESID 38 (V): CA 62.989 62.989 65.443 -2.454 RESID 38 (V): CB 28.817 28.817 31.150 -2.333 RESID 38 (V): H 7.200 7.200 7.879 -0.679 RESID 39 (V): N 117.094 117.094 119.819 -2.725 RESID 39 (V): HA 3.965 3.965 3.960 0.005 RESID 39 (V): CA 62.333 62.333 65.420 -3.087 RESID 39 (V): CB 28.518 28.518 31.793 -3.275 RESID 39 (V): H 7.163 7.163 7.611 -0.448 RESID 40 (V): N 119.702 119.702 117.654 2.048 RESID 40 (V): HA 3.534 3.534 3.563 -0.029 RESID 40 (V): CA 63.920 63.920 65.521 -1.601 RESID 40 (V): CB 28.382 28.382 30.795 -2.413 RESID 40 (V): H 7.949 7.949 7.150 0.799 RESID 41 (K): N 122.322 122.322 119.882 2.440 RESID 41 (K): HA 4.047 4.047 4.038 0.009 RESID 41 (K): CA 56.827 56.827 59.995 -3.168 RESID 41 (K): CB 29.100 29.100 32.189 -3.089 RESID 41 (K): H 8.244 8.244 7.533 0.711 RESID 42 (N): N 118.585 118.585 115.456 3.129 RESID 42 (N): HA 4.574 4.574 4.485 0.089 RESID 42 (N): CA 53.248 53.248 55.362 -2.114 RESID 42 (N): CB 34.435 34.435 37.825 -3.389 RESID 42 (N): H 7.982 7.982 7.985 -0.003 RESID 43 (V): N 122.328 122.328 116.838 5.490 RESID 43 (V): HA 3.524 3.524 4.109 -0.585 RESID 43 (V): CA 64.049 64.049 63.998 0.051 RESID 43 (V): CB 28.236 28.236 32.431 -4.195 RESID 43 (V): H 8.213 8.213 7.107 1.106 RESID 44 (G): N 106.414 106.414 106.803 -0.389 RESID 44 (G): CA 44.807 44.807 45.778 -0.971 RESID 44 (G): H 8.349 8.349 7.575 0.774 RESID 45 (L): N 123.430 123.430 120.247 3.183 RESID 45 (L): HA 4.131 4.131 4.279 -0.148 RESID 45 (L): CA 54.728 54.728 56.508 -1.780 RESID 45 (L): CB 38.718 38.718 42.087 -3.369 RESID 45 (L): H 8.203 8.203 8.190 0.013 RESID 46 (T): N 117.096 117.096 113.290 3.806 RESID 46 (T): HA 3.862 3.862 4.062 -0.200 RESID 46 (T): CA 63.646 63.646 65.783 -2.137 RESID 46 (T): CB 65.380 65.380 69.123 -3.743 RESID 46 (T): H 8.098 8.098 7.805 0.293 RESID 47 (L): N 123.627 123.627 118.689 4.938 RESID 47 (L): HA 4.059 4.059 4.077 -0.018 RESID 47 (L): CA 55.041 55.041 58.142 -3.101 RESID 47 (L): CB 38.072 38.072 40.630 -2.558 RESID 47 (L): H 8.665 8.665 7.914 0.751 RESID 48 (R): N 119.322 119.322 115.461 3.861 RESID 48 (R): HA 3.937 3.937 4.089 -0.152 RESID 48 (R): CA 56.798 56.798 58.407 -1.609 RESID 48 (R): CB 26.781 26.781 29.882 -3.101 RESID 48 (R): H 8.123 8.123 7.699 0.424 RESID 49 (K): N 120.295 120.295 118.704 1.591 RESID 49 (K): HA 4.049 4.049 4.290 -0.241 RESID 49 (K): CA 56.712 56.712 57.880 -1.168 RESID 49 (K): CB 29.249 29.249 33.338 -4.089 RESID 49 (K): H 7.685 7.685 7.440 0.245 RESID 50 (L): N 121.345 121.345 116.890 4.455 RESID 50 (L): HA 4.074 4.074 4.647 -0.573 RESID 50 (L): CA 55.024 55.024 56.385 -1.361 RESID 50 (L): CB 38.309 38.309 42.359 -4.050 RESID 50 (L): H 8.157 8.157 7.561 0.596 RESID 51 (I): N 120.276 120.276 121.824 -1.548 RESID 51 (I): HA 3.418 3.418 3.674 -0.256 RESID 51 (I): CA 61.865 61.865 65.733 -3.868 RESID 51 (I): CB 33.184 33.184 37.358 -4.174 RESID 51 (I): H 8.981 8.981 8.697 0.284 RESID 52 (G): N 106.021 106.021 104.582 1.439 RESID 52 (G): CA 44.625 44.625 46.175 -1.550 RESID 52 (G): H 8.136 8.136 8.613 -0.477 RESID 53 (S): N 116.896 116.896 116.107 0.789 RESID 53 (S): HA 4.348 4.348 4.515 -0.167 RESID 53 (S): CA 58.386 58.386 60.229 -1.843 RESID 53 (S): CB 59.840 59.840 64.171 -4.331 RESID 53 (S): H 8.113 8.113 8.058 0.055 RESID 54 (V): N 123.810 123.810 118.338 5.472 RESID 54 (V): HA 3.622 3.622 4.176 -0.554 RESID 54 (V): CA 63.551 63.551 63.570 -0.019 RESID 54 (V): CB 28.573 28.573 32.086 -3.513 RESID 54 (V): H 7.789 7.789 7.142 0.647 RESID 55 (D): N 122.514 122.514 121.556 0.958 RESID 55 (D): HA 4.433 4.433 4.483 -0.050 RESID 55 (D): CA 55.059 55.059 56.547 -1.488 RESID 55 (D): CB 36.787 36.787 40.748 -3.961 RESID 55 (D): H 8.626 8.626 7.728 0.898 RESID 56 (D): N 116.790 116.790 118.162 -1.372 RESID 56 (D): HA 4.374 4.374 4.571 -0.197 RESID 56 (D): CA 53.527 53.527 56.145 -2.618 RESID 56 (D): CB 37.783 37.783 40.854 -3.071 RESID 56 (D): H 7.736 7.736 8.373 -0.637 RESID 57 (L): N 118.956 118.956 119.210 -0.254 RESID 57 (L): HA 4.363 4.363 4.451 -0.088 RESID 57 (L): CA 52.545 52.545 54.832 -2.287 RESID 57 (L): CB 40.602 40.602 42.262 -1.660 RESID 57 (L): H 7.358 7.358 7.376 -0.018 RESID 58 (L): N 119.411 119.411 123.497 -4.086 RESID 58 (L): HA 3.890 3.890 4.137 -0.247 RESID 58 (L): CA 57.257 57.257 60.617 -3.360 RESID 58 (L): CB 37.501 37.501 38.897 -1.396 RESID 58 (L): H 7.842 7.842 7.257 0.585 RESID 59 (P): HA 4.330 4.330 4.395 -0.065 RESID 59 (P): CA 62.566 62.566 64.363 -1.797 RESID 59 (P): CB 28.343 28.343 31.370 -3.027 RESID 60 (S): N 110.513 110.513 113.944 -3.431 RESID 60 (S): HA 4.350 4.350 4.672 -0.322 RESID 60 (S): CA 58.446 58.446 58.604 -0.158 RESID 60 (S): CB 61.153 61.153 64.420 -3.267 RESID 60 (S): H 8.117 8.117 7.943 0.174 RESID 61 (L): N 122.023 122.023 122.121 -0.098 RESID 61 (L): HA 4.683 4.683 4.682 0.001 RESID 61 (L): CA 49.389 49.389 51.939 -2.550 RESID 61 (L): CB 37.633 37.633 43.065 -5.432 RESID 61 (L): H 7.802 7.802 7.324 0.478 RESID 62 (P): HA 4.008 4.008 4.579 -0.571 RESID 62 (P): CA 61.194 61.194 62.185 -0.991 RESID 62 (P): CB 28.385 28.385 32.581 -4.196 RESID 63 (S): HA 4.416 4.416 4.364 0.052 RESID 63 (S): CA 56.891 56.891 60.442 -3.551 RESID 63 (S): CB 59.896 59.896 62.922 -3.026 RESID 63 (S): H 7.985 7.985 8.562 -0.577 RESID 64 (S): N 115.279 115.279 114.548 0.731 RESID 64 (S): HA 4.255 4.255 4.530 -0.275 RESID 64 (S): CA 57.906 57.906 59.450 -1.544 RESID 64 (S): CB 59.627 59.627 63.461 -3.834 RESID 64 (S): H 8.550 8.550 8.140 0.410 RESID 65 (S): N 117.829 117.829 117.561 0.268 RESID 65 (S): HA 4.541 4.541 4.699 -0.158 RESID 65 (S): CA 57.789 57.789 60.205 -2.416 RESID 65 (S): CB 61.171 61.171 64.635 -3.465 RESID 65 (S): H 7.510 7.510 7.580 -0.070 RESID 66 (R): N 120.276 120.276 122.593 -2.317 RESID 66 (R): HA 3.742 3.742 4.007 -0.265 RESID 66 (R): CA 57.510 57.510 60.731 -3.221 RESID 66 (R): CB 26.890 26.890 30.463 -3.573 RESID 66 (R): H 7.804 7.804 8.394 -0.590 RESID 67 (T): N 113.506 113.506 110.562 2.944 RESID 67 (T): HA 3.974 3.974 4.196 -0.222 RESID 67 (T): CA 63.482 63.482 65.167 -1.685 RESID 67 (T): CB 65.385 65.385 68.532 -3.147 RESID 67 (T): H 7.995 7.995 8.204 -0.209 RESID 68 (E): N 122.251 122.251 122.741 -0.490 RESID 68 (E): HA 4.121 4.121 4.136 -0.015 RESID 68 (E): CA 56.197 56.197 59.241 -3.044 RESID 68 (E): CB 26.520 26.520 29.710 -3.190 RESID 68 (E): H 7.907 7.907 7.652 0.255 RESID 69 (I): N 121.022 121.022 121.061 -0.039 RESID 69 (I): HA 3.493 3.493 3.718 -0.225 RESID 69 (I): CA 62.668 62.668 66.054 -3.386 RESID 69 (I): CB 34.837 34.837 38.170 -3.333 RESID 69 (I): H 7.907 7.907 8.611 -0.704 RESID 70 (E): N 120.946 120.946 119.851 1.095 RESID 70 (E): HA 4.498 4.498 3.962 0.536 RESID 70 (E): CA 56.082 56.082 59.405 -3.323 RESID 70 (E): CB 26.601 26.601 29.455 -2.854 RESID 70 (E): H 8.932 8.932 7.875 1.057 RESID 71 (G): N 106.288 106.288 105.096 1.192 RESID 71 (G): CA 44.197 44.197 45.921 -1.724 RESID 71 (G): H 8.049 8.049 7.613 0.436 RESID 72 (T): N 119.521 119.521 119.314 0.207 RESID 72 (T): HA 4.106 4.106 4.009 0.097 RESID 72 (T): CA 63.268 63.268 67.109 -3.841 RESID 72 (T): CB 65.029 65.029 68.882 -3.853 RESID 72 (T): H 7.943 7.943 8.123 -0.180 RESID 73 (Q): N 122.305 122.305 118.238 4.067 RESID 73 (Q): HA 3.773 3.773 3.969 -0.196 RESID 73 (Q): CA 57.686 57.686 57.814 -0.128 RESID 73 (Q): CB 27.041 27.041 27.832 -0.791 RESID 73 (Q): H 8.472 8.472 8.480 -0.008 RESID 74 (K): N 117.470 117.470 119.145 -1.675 RESID 74 (K): HA 4.045 4.045 4.150 -0.105 RESID 74 (K): CA 56.876 56.876 58.955 -2.079 RESID 74 (K): CB 28.951 28.951 31.849 -2.898 RESID 74 (K): H 7.769 7.769 7.938 -0.169 RESID 75 (L): N 121.770 121.770 117.897 3.873 RESID 75 (L): HA 4.066 4.066 4.328 -0.262 RESID 75 (L): CA 54.945 54.945 57.160 -2.216 RESID 75 (L): CB 38.549 38.549 41.381 -2.832 RESID 75 (L): H 7.670 7.670 7.450 0.220 RESID 76 (L): N 118.590 118.590 120.499 -1.909 RESID 76 (L): HA 4.111 4.111 4.255 -0.144 RESID 76 (L): CA 55.200 55.200 57.409 -2.209 RESID 76 (L): CB 38.446 38.446 41.679 -3.233 RESID 76 (L): H 7.985 7.985 7.667 0.318 RESID 77 (N): N 116.292 116.292 114.537 1.755 RESID 77 (N): HA 4.448 4.448 4.700 -0.252 RESID 77 (N): CA 53.609 53.609 54.385 -0.776 RESID 77 (N): CB 35.496 35.496 39.146 -3.650 RESID 77 (N): H 7.620 7.620 7.711 -0.091 RESID 78 (K): N 124.328 124.328 119.534 4.794 RESID 78 (K): HA 4.092 4.092 4.401 -0.309 RESID 78 (K): CA 56.706 56.706 57.905 -1.199 RESID 78 (K): CB 28.745 28.745 33.630 -4.885 RESID 78 (K): H 7.939 7.939 7.964 -0.025 RESID 79 (D): N 120.664 120.664 119.501 1.163 RESID 79 (D): HA 4.333 4.333 4.436 -0.103 RESID 79 (D): CA 52.584 52.584 56.889 -4.305 RESID 79 (D): CB 35.446 35.446 40.690 -5.244 RESID 79 (D): H 9.135 9.135 8.075 1.060 RESID 80 (L): N 122.863 122.863 113.414 9.449 RESID 80 (L): HA 4.065 4.065 4.663 -0.598 RESID 80 (L): CA 55.030 55.030 55.647 -0.617 RESID 80 (L): CB 37.735 37.735 40.720 -2.985 RESID 80 (L): H 8.397 8.397 7.581 0.816 RESID 81 (A): N 121.604 121.604 123.522 -1.918 RESID 81 (A): HA 4.027 4.027 4.061 -0.034 RESID 81 (A): CA 52.448 52.448 55.258 -2.810 RESID 81 (A): CB 14.402 14.402 18.170 -3.768 RESID 81 (A): H 7.730 7.730 8.207 -0.477 RESID 82 (E): N 118.196 118.196 116.778 1.418 RESID 82 (E): HA 4.289 4.289 4.198 0.091 RESID 82 (E): CA 55.821 55.821 58.617 -2.796 RESID 82 (E): CB 26.299 26.299 29.267 -2.968 RESID 82 (E): H 8.223 8.223 7.863 0.360 RESID 83 (L): N 121.033 121.033 122.034 -1.001 RESID 83 (L): HA 3.955 3.955 4.197 -0.242 RESID 83 (L): CA 55.624 55.624 57.655 -2.031 RESID 83 (L): CB 38.483 38.483 41.742 -3.259 RESID 83 (L): H 7.905 7.905 7.753 0.152 RESID 84 (I): N 119.483 119.483 118.538 0.945 RESID 84 (I): HA 3.560 3.560 3.530 0.030 RESID 84 (I): CA 62.834 62.834 65.992 -3.158 RESID 84 (I): CB 34.702 34.702 37.410 -2.708 RESID 84 (I): H 8.534 8.534 8.350 0.184 RESID 85 (N): N 118.591 118.591 117.790 0.801 RESID 85 (N): HA 4.454 4.454 4.342 0.112 RESID 85 (N): CA 53.765 53.765 56.226 -2.461 RESID 85 (N): CB 35.462 35.462 38.350 -2.888 RESID 85 (N): H 8.154 8.154 7.765 0.389 RESID 86 (K): N 117.823 117.823 119.445 -1.622 RESID 86 (K): HA 4.097 4.097 4.114 -0.017 RESID 86 (K): CA 54.888 54.888 58.259 -3.371 RESID 86 (K): CB 28.268 28.268 32.243 -3.975 RESID 86 (K): H 8.533 8.533 7.896 0.637 RESID 87 (M): N 122.900 122.900 119.681 3.219 RESID 87 (M): HA 4.386 4.386 4.248 0.138 RESID 87 (M): CA 56.165 56.165 57.888 -1.723 RESID 87 (M): CB 29.519 29.519 32.146 -2.627 RESID 87 (M): H 8.739 8.739 7.918 0.821 RESID 88 (R): N 119.722 119.722 119.187 0.535 RESID 88 (R): HA 4.119 4.119 4.060 0.059 RESID 88 (R): CA 56.287 56.287 58.976 -2.689 RESID 88 (R): CB 26.511 26.511 29.538 -3.027 RESID 88 (R): H 8.291 8.291 7.936 0.355 RESID 89 (L): N 119.699 119.699 119.045 0.654 RESID 89 (L): HA 4.072 4.072 4.226 -0.154 RESID 89 (L): CA 54.821 54.821 56.668 -1.847 RESID 89 (L): CB 38.657 38.657 41.711 -3.054 RESID 89 (L): H 7.754 7.754 7.585 0.169 RESID 90 (A): N 122.323 122.323 121.075 1.248 RESID 90 (A): HA 4.035 4.035 4.087 -0.052 RESID 90 (A): CA 52.219 52.219 54.373 -2.154 RESID 90 (A): CB 14.806 14.806 19.340 -4.534 RESID 90 (A): H 8.146 8.146 7.601 0.545 RESID 91 (Q): N 116.848 116.848 116.484 0.364 RESID 91 (Q): HA 3.996 3.996 3.979 0.017 RESID 91 (Q): CA 55.339 55.339 57.454 -2.115 RESID 91 (Q): CB 26.112 26.112 28.691 -2.579 RESID 91 (Q): H 8.235 8.235 8.104 0.131 RESID 92 (Q): N 118.019 118.019 120.639 -2.620 RESID 92 (Q): HA 4.135 4.135 4.123 0.012 RESID 92 (Q): CA 54.773 54.773 56.342 -1.569 RESID 92 (Q): CB 26.012 26.012 28.454 -2.442 RESID 92 (Q): H 8.045 8.045 7.870 0.175 RESID 93 (N): N 115.968 115.968 123.021 -7.053 RESID 93 (N): HA 4.807 4.807 4.665 0.142 RESID 93 (N): CA 50.779 50.779 53.311 -2.532 RESID 93 (N): CB 35.656 35.656 37.886 -2.229 RESID 93 (N): H 7.823 7.823 8.572 -0.749 RESID 94 (A): N 123.239 123.239 125.571 -2.332 RESID 94 (A): HA 4.288 4.288 4.670 -0.382 RESID 94 (A): CA 51.725 51.725 50.924 0.801 RESID 94 (A): CB 16.092 16.092 21.019 -4.927 RESID 94 (A): H 7.645 7.645 7.656 -0.011 RESID 95 (V): N 111.959 111.959 119.821 -7.862 RESID 95 (V): HA 4.453 4.453 3.760 0.693 RESID 95 (V): CA 58.251 58.251 63.142 -4.891 RESID 95 (V): CB 28.512 28.512 31.527 -3.015 RESID 95 (V): H 7.891 7.891 8.441 -0.550 RESID 96 (T): N 113.698 113.698 116.421 -2.723 RESID 96 (T): HA 4.631 4.631 4.251 0.380 RESID 96 (T): CA 58.630 58.630 63.197 -4.567 RESID 96 (T): CB 68.174 68.174 69.434 -1.260 RESID 96 (T): H 7.773 7.773 7.714 0.059 RESID 98 (L): N 122.520 122.520 122.314 0.206 RESID 98 (L): HA 4.509 4.509 4.558 -0.049 RESID 98 (L): CA 51.924 51.924 54.176 -2.252 RESID 98 (L): CB 39.400 39.400 41.600 -2.200 RESID 98 (L): H 7.929 7.929 7.758 0.171 RESID 99 (S): N 116.908 116.908 116.291 0.617 RESID 99 (S): HA 4.063 4.063 4.145 -0.082 RESID 99 (S): CA 57.959 57.959 60.617 -2.658 RESID 99 (S): CB 60.553 60.553 63.187 -2.634 RESID 99 (S): H 7.890 7.890 8.257 -0.367 RESID 100 (E): N 120.438 120.438 121.276 -0.838 RESID 100 (E): HA 4.048 4.048 3.978 0.070 RESID 100 (E): CA 56.661 56.661 59.307 -2.646 RESID 100 (E): CB 26.074 26.074 29.243 -3.169 RESID 100 (E): H 8.483 8.483 8.489 -0.006 RESID 101 (E): N 121.245 121.245 119.578 1.667 RESID 101 (E): HA 4.118 4.118 4.065 0.053 RESID 101 (E): CA 56.036 56.036 58.944 -2.908 RESID 101 (E): CB 26.068 26.068 29.456 -3.388 RESID 101 (E): H 8.265 8.265 8.411 -0.146 RESID 102 (A): N 121.752 121.752 120.371 1.381 RESID 102 (A): HA 4.090 4.090 4.134 -0.044 RESID 102 (A): CA 52.069 52.069 54.546 -2.477 RESID 102 (A): CB 15.195 15.195 18.447 -3.252 RESID 102 (A): H 8.299 8.299 7.749 0.550 RESID 103 (K): N 119.164 119.164 119.733 -0.569 RESID 103 (K): HA 3.776 3.776 3.996 -0.220 RESID 103 (K): CA 57.444 57.444 59.322 -1.878 RESID 103 (K): CB 29.058 29.058 32.473 -3.415 RESID 103 (K): H 8.162 8.162 7.649 0.513 RESID 104 (R): N 119.658 119.658 118.467 1.191 RESID 104 (R): HA 3.938 3.938 3.961 -0.023 RESID 104 (R): CA 56.860 56.860 58.934 -2.074 RESID 104 (R): CB 26.574 26.574 29.538 -2.964 RESID 104 (R): H 8.124 8.124 7.704 0.420 RESID 105 (Q): N 118.041 118.041 117.748 0.293 RESID 105 (Q): HA 4.119 4.119 4.140 -0.021 RESID 105 (Q): CA 56.087 56.087 57.581 -1.494 RESID 105 (Q): CB 25.114 25.114 28.243 -3.129 RESID 105 (Q): H 8.239 8.239 7.838 0.401 RESID 106 (M): N 120.652 120.652 120.376 0.276 RESID 106 (M): HA 3.874 3.874 4.192 -0.318 RESID 106 (M): CA 56.806 56.806 59.013 -2.207 RESID 106 (M): CB 29.684 29.684 32.478 -2.795 RESID 106 (M): H 8.018 8.018 7.812 0.206 RESID 107 (L): N 121.392 121.392 119.175 2.217 RESID 107 (L): HA 3.975 3.975 4.099 -0.124 RESID 107 (L): CA 55.240 55.240 57.700 -2.460 RESID 107 (L): CB 37.729 37.729 41.707 -3.978 RESID 107 (L): H 8.347 8.347 7.921 0.426 RESID 108 (T): N 118.592 118.592 114.343 4.249 RESID 108 (T): HA 4.001 4.001 4.216 -0.215 RESID 108 (T): CA 63.629 63.629 66.104 -2.475 RESID 108 (T): CB 65.560 65.560 68.811 -3.251 RESID 108 (T): H 8.554 8.554 7.551 1.003 RESID 109 (A): N 123.471 123.471 123.329 0.142 RESID 109 (A): HA 4.248 4.248 4.434 -0.186 RESID 109 (A): CA 51.865 51.865 53.966 -2.101 RESID 109 (A): CB 15.003 15.003 18.493 -3.490 RESID 109 (A): H 7.931 7.931 7.753 0.178 RESID 110 (S): N 116.087 116.087 115.953 0.134 RESID 110 (S): HA 4.048 4.048 4.230 -0.182 RESID 110 (S): CA 59.406 59.406 61.381 -1.975 RESID 110 (S): CB 59.468 59.468 63.399 -3.931 RESID 110 (S): H 8.362 8.362 7.710 0.652 RESID 111 (H): N 123.445 123.445 121.828 1.617 RESID 111 (H): HA 4.256 4.256 4.354 -0.098 RESID 111 (H): CA 57.122 57.122 59.045 -1.923 RESID 111 (H): CB 26.863 26.863 29.374 -2.511 RESID 111 (H): H 8.022 8.022 7.838 0.184 RESID 112 (T): N 115.601 115.601 116.132 -0.531 RESID 112 (T): HA 3.674 3.674 3.787 -0.113 RESID 112 (T): CA 63.525 63.525 66.232 -2.707 RESID 112 (T): CB 66.081 66.081 67.938 -1.857 RESID 112 (T): H 8.185 8.185 7.783 0.402 RESID 113 (L): N 119.695 119.695 119.622 0.073 RESID 113 (L): HA 4.258 4.258 4.076 0.182 RESID 113 (L): CA 55.454 55.454 58.036 -2.582 RESID 113 (L): CB 39.351 39.351 41.383 -2.031 RESID 113 (L): H 7.129 7.129 7.901 -0.772 RESID 114 (A): N 119.562 119.562 119.549 0.013 RESID 114 (A): HA 3.835 3.835 4.254 -0.419 RESID 114 (A): CA 52.446 52.446 53.940 -1.494 RESID 114 (A): CB 15.110 15.110 19.516 -4.406 RESID 114 (A): H 7.474 7.474 7.623 -0.149 RESID 115 (V): N 120.076 120.076 117.718 2.358 RESID 115 (V): HA 3.420 3.420 3.468 -0.048 RESID 115 (V): CA 63.466 63.466 66.769 -3.303 RESID 115 (V): CB 28.592 28.592 30.834 -2.241 RESID 115 (V): H 8.088 8.088 8.191 -0.103 RESID 116 (D): N 120.644 120.644 118.642 2.002 RESID 116 (D): HA 4.535 4.535 4.607 -0.072 RESID 116 (D): CA 54.112 54.112 56.618 -2.506 RESID 116 (D): CB 35.328 35.328 41.012 -5.684 RESID 116 (D): H 8.538 8.538 8.159 0.379 RESID 117 (A): N 124.024 124.024 123.025 0.999 RESID 117 (A): HA 3.957 3.957 4.171 -0.214 RESID 117 (A): CA 52.394 52.394 54.233 -1.839 RESID 117 (A): CB 15.116 15.116 18.598 -3.482 RESID 117 (A): H 8.441 8.441 7.905 0.536 RESID 118 (K): N 118.777 118.777 119.748 -0.971 RESID 118 (K): HA 3.932 3.932 4.056 -0.124 RESID 118 (K): CA 56.394 56.394 59.209 -2.815 RESID 118 (K): CB 28.451 28.451 32.331 -3.880 RESID 118 (K): H 7.633 7.633 7.958 -0.325 RESID 119 (N): N 119.142 119.142 117.296 1.846 RESID 119 (N): HA 4.533 4.533 4.433 0.100 RESID 119 (N): CA 52.995 52.995 55.691 -2.696 RESID 119 (N): CB 34.084 34.084 38.148 -4.064 RESID 119 (N): H 8.224 8.224 7.830 0.394 RESID 120 (L): N 123.090 123.090 121.218 1.872 RESID 120 (L): HA 4.117 4.117 4.373 -0.256 RESID 120 (L): CA 55.325 55.325 56.516 -1.191 RESID 120 (L): CB 37.463 37.463 41.373 -3.910 RESID 120 (L): H 8.112 8.112 7.329 0.783 RESID 121 (L): N 120.452 120.452 120.737 -0.285 RESID 121 (L): HA 3.835 3.835 3.972 -0.137 RESID 121 (L): CA 55.202 55.202 57.816 -2.614 RESID 121 (L): CB 38.602 38.602 41.633 -3.031 RESID 121 (L): H 7.838 7.838 7.877 -0.039 RESID 122 (D): N 117.456 117.456 117.987 -0.531 RESID 122 (D): HA 4.371 4.371 4.342 0.029 RESID 122 (D): CA 54.605 54.605 57.057 -2.452 RESID 122 (D): CB 37.188 37.188 41.057 -3.869 RESID 122 (D): H 8.255 8.255 7.771 0.484 RESID 123 (A): N 122.347 122.347 123.267 -0.920 RESID 123 (A): HA 4.172 4.172 4.110 0.062 RESID 123 (A): CA 52.081 52.081 55.110 -3.029 RESID 123 (A): CB 15.170 15.170 18.548 -3.378 RESID 123 (A): H 7.954 7.954 7.377 0.577 RESID 124 (V): N 121.576 121.576 116.167 5.409 RESID 124 (V): HA 3.512 3.512 3.633 -0.121 RESID 124 (V): CA 64.113 64.113 65.317 -1.204 RESID 124 (V): CB 28.266 28.266 30.573 -2.308 RESID 124 (V): H 8.626 8.626 8.051 0.575 RESID 125 (D): N 121.207 121.207 120.323 0.884 RESID 125 (D): HA 4.315 4.315 4.477 -0.162 RESID 125 (D): CA 54.782 54.782 57.040 -2.258 RESID 125 (D): CB 36.847 36.847 40.694 -3.846 RESID 125 (D): H 9.157 9.157 7.763 1.394 RESID 126 (Q): N 117.824 117.824 118.660 -0.836 RESID 126 (Q): HA 4.059 4.059 4.232 -0.173 RESID 126 (Q): CA 55.444 55.444 57.803 -2.359 RESID 126 (Q): CB 25.930 25.930 29.031 -3.101 RESID 126 (Q): H 8.124 8.124 7.429 0.695 RESID 127 (A): N 122.709 122.709 123.854 -1.145 RESID 127 (A): HA 4.160 4.160 4.039 0.121 RESID 127 (A): CA 52.033 52.033 55.177 -3.144 RESID 127 (A): CB 17.106 17.106 18.292 -1.186 RESID 127 (A): H 7.950 7.950 8.568 -0.618 RESID 128 (K): N 117.083 117.083 117.074 0.009 RESID 128 (K): HA 3.823 3.823 4.064 -0.241 RESID 128 (K): CA 56.968 56.968 59.134 -2.166 RESID 128 (K): CB 29.792 29.792 32.366 -2.574 RESID 128 (K): H 8.412 8.412 8.016 0.396 RESID 129 (V): N 119.512 119.512 117.963 1.549 RESID 129 (V): HA 3.763 3.763 3.914 -0.151 RESID 129 (V): CA 63.073 63.073 64.657 -1.584 RESID 129 (V): CB 28.644 28.644 32.189 -3.545 RESID 129 (V): H 7.685 7.685 7.576 0.109 RESID 130 (L): N 120.658 120.658 119.964 0.694 RESID 130 (L): HA 4.101 4.101 4.079 0.022 RESID 130 (L): CA 54.457 54.457 57.378 -2.921 RESID 130 (L): CB 38.802 38.802 41.190 -2.388 RESID 130 (L): H 7.795 7.795 7.568 0.227 RESID 131 (A): N 120.271 120.271 120.900 -0.629 RESID 131 (A): HA 4.237 4.237 4.043 0.194 RESID 131 (A): CA 50.207 50.207 54.690 -4.483 RESID 131 (A): CB 16.125 16.125 18.471 -2.346 RESID 131 (A): H 8.018 8.018 8.580 -0.562 RESID 132 (N): N 115.024 115.024 116.253 -1.229 RESID 132 (N): HA 4.612 4.612 4.402 0.210 RESID 132 (N): CA 51.078 51.078 55.648 -4.570 RESID 132 (N): CB 35.462 35.462 37.820 -2.358 RESID 132 (N): H 7.831 7.831 7.585 0.246 RESID 133 (L): N 119.337 119.337 116.117 3.220 RESID 133 (L): HA 4.341 4.341 4.208 0.133 RESID 133 (L): CA 52.302 52.302 56.370 -4.068 RESID 133 (L): CB 39.555 39.555 41.663 -2.107 RESID 133 (L): H 7.927 7.927 7.470 0.457 RESID 134 (A): N 123.399 123.399 120.285 3.114 RESID 134 (A): HA 4.318 4.318 4.315 0.003 RESID 134 (A): CA 49.341 49.341 50.935 -1.594 RESID 134 (A): CB 16.455 16.455 20.485 -4.029 RESID 134 (A): H 7.798 7.798 7.164 0.634 N HA C CA CB H RESID 3 (L): -1.976 -0.281 ----- -2.461 -2.925 -0.504 RESID 4 (D): -0.431 -0.326 ----- -2.435 -3.669 0.235 RESID 5 (R): -1.788 -0.518 ----- -4.357 -3.789 -0.198 RESID 6 (T): 0.319 -0.592 ----- 0.801 -3.861 -0.057 RESID 7 (D): -1.498 -0.251 ----- -3.087 -3.642 0.099 RESID 8 (D): -1.975 -0.076 ----- -4.573 -0.464 -0.886 RESID 9 (L): 4.484 -0.047 ----- -3.575 -2.696 0.354 RESID 10 (V): 5.291 -0.250 ----- 0.330 -2.513 0.032 RESID 11 (Y): -1.139 -0.651 ----- -1.411 -3.893 -0.156 RESID 12 (L): -2.135 0.375 ----- -2.969 -2.374 0.679 RESID 13 (N): 0.919 -0.248 ----- -2.839 -2.935 0.695 RESID 14 (V): 2.052 -0.107 ----- -1.651 -3.199 1.527 RESID 15 (M): -2.698 0.197 ----- -5.534 -3.234 -0.114 RESID 16 (E): 1.320 0.221 ----- -2.679 -2.556 0.453 RESID 17 (L): 1.410 0.005 ----- -2.488 -3.746 0.171 RESID 18 (V): 1.896 -0.342 ----- -1.655 -2.369 1.077 RESID 19 (R): -0.652 -0.275 ----- -1.856 -3.764 0.653 RESID 20 (A): 0.048 -0.012 ----- -2.679 -3.321 0.190 RESID 21 (V): 0.981 -0.298 ----- -0.231 -3.497 0.106 RESID 22 (L): 3.648 -0.200 ----- -1.527 -4.213 1.080 RESID 23 (E): -0.746 0.001 ----- -2.827 -3.075 -0.183 RESID 24 (L): 2.822 -0.308 ----- -2.123 -3.216 0.103 RESID 25 (K): -2.624 -0.032 ----- -3.164 -2.948 -0.141 RESID 26 (N): 0.597 -0.034 ----- -3.103 -2.450 -0.329 RESID 27 (E): -1.155 0.128 ----- -2.884 -2.796 0.631 RESID 28 (L): -1.389 0.022 ----- -2.684 -2.775 0.732 RESID 29 (S): -0.866 -0.250 ----- -0.431 -2.576 -0.058 RESID 30 (Q): -1.257 0.056 ----- -3.718 -3.178 -0.052 RESID 31 (L): 0.116 -0.064 ----- -2.661 -3.438 0.025 RESID 32 (P): ----- 0.242 ----- -2.928 -4.096 ----- RESID 33 (P): ----- 0.069 ----- -5.535 -3.301 ----- RESID 34 (E): -3.325 -0.176 ----- -2.916 -3.762 0.372 RESID 35 (G): 2.217 ----- ----- -1.899 ----- 0.287 RESID 36 (Y): -2.116 -0.507 ----- -3.086 -6.125 -0.162 RESID 37 (V): -5.139 0.215 ----- -3.640 -3.301 -0.316 RESID 38 (V): 2.976 -0.068 ----- -2.454 -2.333 -0.679 RESID 39 (V): -2.725 0.005 ----- -3.087 -3.275 -0.448 RESID 40 (V): 2.048 -0.029 ----- -1.601 -2.413 0.799 RESID 41 (K): 2.440 0.009 ----- -3.168 -3.089 0.711 RESID 42 (N): 3.129 0.089 ----- -2.114 -3.389 -0.003 RESID 43 (V): 5.490 -0.585 ----- 0.051 -4.195 1.106 RESID 44 (G): -0.389 ----- ----- -0.971 ----- 0.774 RESID 45 (L): 3.183 -0.148 ----- -1.780 -3.369 0.013 RESID 46 (T): 3.806 -0.200 ----- -2.137 -3.743 0.293 RESID 47 (L): 4.938 -0.018 ----- -3.101 -2.558 0.751 RESID 48 (R): 3.861 -0.152 ----- -1.609 -3.101 0.424 RESID 49 (K): 1.591 -0.241 ----- -1.168 -4.089 0.245 RESID 50 (L): 4.455 -0.573 ----- -1.361 -4.050 0.596 RESID 51 (I): -1.548 -0.256 ----- -3.868 -4.174 0.284 RESID 52 (G): 1.439 ----- ----- -1.550 ----- -0.477 RESID 53 (S): 0.789 -0.167 ----- -1.843 -4.331 0.055 RESID 54 (V): 5.472 -0.554 ----- -0.019 -3.513 0.647 RESID 55 (D): 0.958 -0.050 ----- -1.488 -3.961 0.898 RESID 56 (D): -1.372 -0.197 ----- -2.618 -3.071 -0.637 RESID 57 (L): -0.254 -0.088 ----- -2.287 -1.660 -0.018 RESID 58 (L): -4.086 -0.247 ----- -3.360 -1.396 0.585 RESID 59 (P): ----- -0.065 ----- -1.797 -3.027 ----- RESID 60 (S): -3.431 -0.322 ----- -0.158 -3.267 0.174 RESID 61 (L): -0.098 0.001 ----- -2.550 -5.432 0.478 RESID 62 (P): ----- -0.571 ----- -0.991 -4.196 ----- RESID 63 (S): ----- 0.052 ----- -3.551 -3.026 -0.577 RESID 64 (S): 0.731 -0.275 ----- -1.544 -3.834 0.410 RESID 65 (S): 0.268 -0.158 ----- -2.416 -3.465 -0.070 RESID 66 (R): -2.317 -0.265 ----- -3.221 -3.573 -0.590 RESID 67 (T): 2.944 -0.222 ----- -1.685 -3.147 -0.209 RESID 68 (E): -0.490 -0.015 ----- -3.044 -3.190 0.255 RESID 69 (I): -0.039 -0.225 ----- -3.386 -3.333 -0.704 RESID 70 (E): 1.095 0.536 ----- -3.323 -2.854 1.057 RESID 71 (G): 1.192 ----- ----- -1.724 ----- 0.436 RESID 72 (T): 0.207 0.097 ----- -3.841 -3.853 -0.180 RESID 73 (Q): 4.067 -0.196 ----- -0.128 -0.791 -0.008 RESID 74 (K): -1.675 -0.105 ----- -2.079 -2.898 -0.169 RESID 75 (L): 3.873 -0.262 ----- -2.216 -2.832 0.220 RESID 76 (L): -1.909 -0.144 ----- -2.209 -3.233 0.318 RESID 77 (N): 1.755 -0.252 ----- -0.776 -3.650 -0.091 RESID 78 (K): 4.794 -0.309 ----- -1.199 -4.885 -0.025 RESID 79 (D): 1.163 -0.103 ----- -4.305 -5.244 1.060 RESID 80 (L): 9.449 -0.598 ----- -0.617 -2.985 0.816 RESID 81 (A): -1.918 -0.034 ----- -2.810 -3.768 -0.477 RESID 82 (E): 1.418 0.091 ----- -2.796 -2.968 0.360 RESID 83 (L): -1.001 -0.242 ----- -2.031 -3.259 0.152 RESID 84 (I): 0.945 0.030 ----- -3.158 -2.708 0.184 RESID 85 (N): 0.801 0.112 ----- -2.461 -2.888 0.389 RESID 86 (K): -1.622 -0.017 ----- -3.371 -3.975 0.637 RESID 87 (M): 3.219 0.138 ----- -1.723 -2.627 0.821 RESID 88 (R): 0.535 0.059 ----- -2.689 -3.027 0.355 RESID 89 (L): 0.654 -0.154 ----- -1.847 -3.054 0.169 RESID 90 (A): 1.248 -0.052 ----- -2.154 -4.534 0.545 RESID 91 (Q): 0.364 0.017 ----- -2.115 -2.579 0.131 RESID 92 (Q): -2.620 0.012 ----- -1.569 -2.442 0.175 RESID 93 (N): -7.053 0.142 ----- -2.532 -2.229 -0.749 RESID 94 (A): -2.332 -0.382 ----- 0.801 -4.927 -0.011 RESID 95 (V): -7.862 0.693 ----- -4.891 -3.015 -0.550 RESID 96 (T): -2.723 0.380 ----- -4.567 -1.260 0.059 RESID 98 (L): 0.206 -0.049 ----- -2.252 -2.200 0.171 RESID 99 (S): 0.617 -0.082 ----- -2.658 -2.634 -0.367 RESID 100 (E): -0.838 0.070 ----- -2.646 -3.169 -0.006 RESID 101 (E): 1.667 0.053 ----- -2.908 -3.388 -0.146 RESID 102 (A): 1.381 -0.044 ----- -2.477 -3.252 0.550 RESID 103 (K): -0.569 -0.220 ----- -1.878 -3.415 0.513 RESID 104 (R): 1.191 -0.023 ----- -2.074 -2.964 0.420 RESID 105 (Q): 0.293 -0.021 ----- -1.494 -3.129 0.401 RESID 106 (M): 0.276 -0.318 ----- -2.207 -2.795 0.206 RESID 107 (L): 2.217 -0.124 ----- -2.460 -3.978 0.426 RESID 108 (T): 4.249 -0.215 ----- -2.475 -3.251 1.003 RESID 109 (A): 0.142 -0.186 ----- -2.101 -3.490 0.178 RESID 110 (S): 0.134 -0.182 ----- -1.975 -3.931 0.652 RESID 111 (H): 1.617 -0.098 ----- -1.923 -2.511 0.184 RESID 112 (T): -0.531 -0.113 ----- -2.707 -1.857 0.402 RESID 113 (L): 0.073 0.182 ----- -2.582 -2.031 -0.772 RESID 114 (A): 0.013 -0.419 ----- -1.494 -4.406 -0.149 RESID 115 (V): 2.358 -0.048 ----- -3.303 -2.241 -0.103 RESID 116 (D): 2.002 -0.072 ----- -2.506 -5.684 0.379 RESID 117 (A): 0.999 -0.214 ----- -1.839 -3.482 0.536 RESID 118 (K): -0.971 -0.124 ----- -2.815 -3.880 -0.325 RESID 119 (N): 1.846 0.100 ----- -2.696 -4.064 0.394 RESID 120 (L): 1.872 -0.256 ----- -1.191 -3.910 0.783 RESID 121 (L): -0.285 -0.137 ----- -2.614 -3.031 -0.039 RESID 122 (D): -0.531 0.029 ----- -2.452 -3.869 0.484 RESID 123 (A): -0.920 0.062 ----- -3.029 -3.378 0.577 RESID 124 (V): 5.409 -0.121 ----- -1.204 -2.308 0.575 RESID 125 (D): 0.884 -0.162 ----- -2.258 -3.846 1.394 RESID 126 (Q): -0.836 -0.173 ----- -2.359 -3.101 0.695 RESID 127 (A): -1.145 0.121 ----- -3.144 -1.186 -0.618 RESID 128 (K): 0.009 -0.241 ----- -2.166 -2.574 0.396 RESID 129 (V): 1.549 -0.151 ----- -1.584 -3.545 0.109 RESID 130 (L): 0.694 0.022 ----- -2.921 -2.388 0.227 RESID 131 (A): -0.629 0.194 ----- -4.483 -2.346 -0.562 RESID 132 (N): -1.229 0.210 ----- -4.570 -2.358 0.246 RESID 133 (L): 3.220 0.133 ----- -4.068 -2.107 0.457 RESID 134 (A): 3.114 0.003 ----- -1.594 -4.029 0.634 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 127 Average Difference: -0.479 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 136 Average Difference: 0.104 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.629 ppm Count: 132 Average Difference: 2.371 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 3.341 ppm Count: 128 Average Difference: 3.225 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 128 Average Difference: -0.210 +/- 0.474 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 119.290 -1.659 RESID 2 (N): HA 4.616 4.616 5.008 -0.392 RESID 2 (N): CA 50.034 50.034 53.510 -3.476 RESID 2 (N): CB 35.343 35.343 39.312 -3.969 RESID 2 (N): H 8.308 8.308 8.401 -0.093 RESID 3 (L): N 122.294 122.294 126.968 -4.674 RESID 3 (L): HA 4.243 4.243 4.629 -0.386 RESID 3 (L): CA 51.936 51.936 54.318 -2.382 RESID 3 (L): CB 39.287 39.287 42.268 -2.981 RESID 3 (L): H 7.915 7.915 8.513 -0.598 RESID 4 (D): N 121.420 121.420 122.733 -1.313 RESID 4 (D): HA 4.475 4.475 4.698 -0.223 RESID 4 (D): CA 51.150 51.150 53.131 -1.981 RESID 4 (D): CB 37.933 37.933 41.764 -3.831 RESID 4 (D): H 8.397 8.397 8.447 -0.050 RESID 5 (R): N 122.334 122.334 118.819 3.515 RESID 5 (R): HA 4.228 4.228 4.617 -0.389 RESID 5 (R): CA 51.530 51.530 55.301 -3.771 RESID 5 (R): CB 27.182 27.182 28.331 -1.149 RESID 5 (R): H 8.471 8.471 8.586 -0.115 RESID 6 (T): N 116.759 116.759 112.818 3.941 RESID 6 (T): HA 3.835 3.835 4.508 -0.673 RESID 6 (T): CA 62.418 62.418 60.740 1.677 RESID 6 (T): CB 65.684 65.684 71.455 -5.771 RESID 6 (T): H 8.228 8.228 7.889 0.339 RESID 7 (D): N 120.457 120.457 121.733 -1.276 RESID 7 (D): HA 4.553 4.553 4.937 -0.384 RESID 7 (D): CA 51.185 51.185 53.905 -2.720 RESID 7 (D): CB 37.478 37.478 40.591 -3.113 RESID 7 (D): H 8.555 8.555 8.423 0.132 RESID 8 (D): N 118.958 118.958 120.343 -1.385 RESID 8 (D): HA 4.628 4.628 4.421 0.207 RESID 8 (D): CA 49.884 49.884 54.608 -4.723 RESID 8 (D): CB 38.699 38.699 41.202 -2.503 RESID 8 (D): H 7.392 7.392 7.721 -0.329 RESID 9 (L): N 125.523 125.523 124.611 0.912 RESID 9 (L): HA 4.092 4.092 4.535 -0.443 RESID 9 (L): CA 54.660 54.660 56.442 -1.782 RESID 9 (L): CB 38.837 38.837 43.159 -4.322 RESID 9 (L): H 8.281 8.281 8.165 0.116 RESID 10 (V): N 119.407 119.407 116.107 3.300 RESID 10 (V): HA 3.628 3.628 3.950 -0.322 RESID 10 (V): CA 63.749 63.749 64.929 -1.180 RESID 10 (V): CB 27.961 27.961 30.993 -3.032 RESID 10 (V): H 7.782 7.782 7.875 -0.093 RESID 11 (Y): N 119.726 119.726 114.673 5.053 RESID 11 (Y): HA 3.833 3.833 4.691 -0.858 RESID 11 (Y): CA 58.909 58.909 56.451 2.458 RESID 11 (Y): CB 35.533 35.533 37.663 -2.130 RESID 11 (Y): H 7.886 7.886 8.160 -0.274 RESID 12 (L): N 118.175 118.175 120.631 -2.456 RESID 12 (L): HA 3.760 3.760 3.748 0.012 RESID 12 (L): CA 55.180 55.180 56.624 -1.444 RESID 12 (L): CB 38.927 38.927 42.564 -3.637 RESID 12 (L): H 8.324 8.324 7.798 0.526 RESID 13 (N): N 117.097 117.097 116.828 0.269 RESID 13 (N): HA 4.527 4.527 4.443 0.084 RESID 13 (N): CA 52.950 52.950 56.276 -3.326 RESID 13 (N): CB 35.906 35.906 38.333 -2.427 RESID 13 (N): H 8.193 8.193 7.644 0.549 RESID 14 (V): N 123.078 123.078 119.166 3.912 RESID 14 (V): HA 3.480 3.480 3.908 -0.428 RESID 14 (V): CA 65.015 65.015 64.510 0.505 RESID 14 (V): CB 28.303 28.303 31.875 -3.572 RESID 14 (V): H 8.757 8.757 7.548 1.209 RESID 15 (M): N 116.703 116.703 119.040 -2.337 RESID 15 (M): HA 4.231 4.231 4.241 -0.010 RESID 15 (M): CA 53.872 53.872 57.547 -3.675 RESID 15 (M): CB 29.138 29.138 32.533 -3.395 RESID 15 (M): H 8.269 8.269 7.276 0.993 RESID 16 (E): N 120.646 120.646 118.728 1.918 RESID 16 (E): HA 4.117 4.117 4.063 0.054 RESID 16 (E): CA 56.211 56.211 58.909 -2.698 RESID 16 (E): CB 26.381 26.381 29.558 -3.177 RESID 16 (E): H 8.063 8.063 7.741 0.322 RESID 17 (L): N 122.872 122.872 121.039 1.833 RESID 17 (L): HA 4.120 4.120 4.252 -0.132 RESID 17 (L): CA 55.203 55.203 57.505 -2.302 RESID 17 (L): CB 38.680 38.680 41.870 -3.190 RESID 17 (L): H 7.907 7.907 7.450 0.457 RESID 18 (V): N 119.138 119.138 117.383 1.755 RESID 18 (V): HA 3.346 3.346 3.722 -0.376 RESID 18 (V): CA 64.344 64.344 65.330 -0.986 RESID 18 (V): CB 28.696 28.696 31.291 -2.595 RESID 18 (V): H 8.691 8.691 7.636 1.055 RESID 19 (R): N 119.083 119.083 117.701 1.382 RESID 19 (R): HA 3.946 3.946 4.137 -0.191 RESID 19 (R): CA 56.997 56.997 58.212 -1.215 RESID 19 (R): CB 26.827 26.827 30.310 -3.483 RESID 19 (R): H 8.109 8.109 7.447 0.662 RESID 20 (A): N 121.844 121.844 122.130 -0.286 RESID 20 (A): HA 4.161 4.161 4.135 0.026 RESID 20 (A): CA 52.099 52.099 54.935 -2.836 RESID 20 (A): CB 15.068 15.068 18.391 -3.323 RESID 20 (A): H 8.101 8.101 7.439 0.662 RESID 21 (V): N 117.623 117.623 116.935 0.688 RESID 21 (V): HA 3.632 3.632 3.898 -0.266 RESID 21 (V): CA 63.618 63.618 63.839 -0.221 RESID 21 (V): CB 28.548 28.548 31.953 -3.405 RESID 21 (V): H 8.313 8.313 8.107 0.206 RESID 22 (L): N 122.709 122.709 119.657 3.052 RESID 22 (L): HA 4.074 4.074 4.302 -0.228 RESID 22 (L): CA 55.019 55.019 56.898 -1.879 RESID 22 (L): CB 38.302 38.302 42.392 -4.090 RESID 22 (L): H 8.346 8.346 7.881 0.465 RESID 23 (E): N 119.283 119.283 118.704 0.579 RESID 23 (E): HA 4.124 4.124 4.133 -0.009 RESID 23 (E): CA 55.981 55.981 58.368 -2.387 RESID 23 (E): CB 26.182 26.182 29.054 -2.872 RESID 23 (E): H 8.069 8.069 8.091 -0.022 RESID 24 (L): N 120.064 120.064 114.505 5.559 RESID 24 (L): HA 3.980 3.980 4.420 -0.440 RESID 24 (L): CA 55.463 55.463 55.916 -0.453 RESID 24 (L): CB 38.323 38.323 41.265 -2.942 RESID 24 (L): H 7.609 7.609 7.376 0.233 RESID 25 (K): N 116.908 116.908 118.726 -1.818 RESID 25 (K): HA 3.818 3.818 4.006 -0.188 RESID 25 (K): CA 56.786 56.786 59.041 -2.256 RESID 25 (K): CB 28.943 28.943 32.553 -3.610 RESID 25 (K): H 7.857 7.857 7.308 0.549 RESID 26 (N): N 116.447 116.447 117.659 -1.212 RESID 26 (N): HA 4.536 4.536 4.534 0.002 RESID 26 (N): CA 52.176 52.176 55.509 -3.333 RESID 26 (N): CB 35.530 35.530 38.868 -3.338 RESID 26 (N): H 7.961 7.961 7.956 0.005 RESID 27 (E): N 118.235 118.235 118.622 -0.387 RESID 27 (E): HA 4.380 4.380 4.435 -0.055 RESID 27 (E): CA 54.473 54.473 56.038 -1.565 RESID 27 (E): CB 26.635 26.635 28.993 -2.358 RESID 27 (E): H 8.197 8.197 7.632 0.565 RESID 28 (L): N 119.309 119.309 120.690 -1.381 RESID 28 (L): HA 3.983 3.983 4.036 -0.053 RESID 28 (L): CA 55.210 55.210 56.616 -1.406 RESID 28 (L): CB 38.680 38.680 42.305 -3.625 RESID 28 (L): H 8.056 8.056 7.359 0.697 RESID 29 (S): N 111.270 111.270 113.056 -1.786 RESID 29 (S): HA 4.258 4.258 4.608 -0.350 RESID 29 (S): CA 57.830 57.830 58.399 -0.569 RESID 29 (S): CB 60.019 60.019 62.483 -2.464 RESID 29 (S): H 8.075 8.075 7.969 0.106 RESID 30 (Q): N 117.929 117.929 119.635 -1.706 RESID 30 (Q): HA 4.539 4.539 4.493 0.046 RESID 30 (Q): CA 52.480 52.480 56.679 -4.199 RESID 30 (Q): CB 27.102 27.102 31.739 -4.637 RESID 30 (Q): H 7.795 7.795 8.048 -0.253 RESID 31 (L): N 122.454 122.454 122.304 0.150 RESID 31 (L): HA 4.664 4.664 4.897 -0.233 RESID 31 (L): CA 50.165 50.165 52.049 -1.884 RESID 31 (L): CB 38.701 38.701 43.223 -4.522 RESID 31 (L): H 7.644 7.644 7.726 -0.082 RESID 32 (P): HA 4.862 4.862 4.554 0.308 RESID 32 (P): CA 58.335 58.335 61.373 -3.038 RESID 32 (P): CB 27.508 27.508 30.779 -3.271 RESID 33 (P): HA 4.500 4.500 4.364 0.136 RESID 33 (P): CA 59.699 59.699 64.905 -5.206 RESID 33 (P): CB 28.911 28.911 31.976 -3.065 RESID 34 (E): N 116.183 116.183 117.861 -1.678 RESID 34 (E): HA 4.029 4.029 4.192 -0.163 RESID 34 (E): CA 55.817 55.817 58.769 -2.951 RESID 34 (E): CB 25.254 25.254 28.978 -3.724 RESID 34 (E): H 9.120 9.120 8.624 0.496 RESID 35 (G): N 107.066 107.066 106.866 0.200 RESID 35 (G): CA 42.921 42.921 45.856 -2.935 RESID 35 (G): H 8.314 8.314 7.502 0.812 RESID 36 (Y): N 119.346 119.346 119.591 -0.245 RESID 36 (Y): HA 4.303 4.303 4.530 -0.227 RESID 36 (Y): CA 55.672 55.672 58.043 -2.371 RESID 36 (Y): CB 34.367 34.367 38.091 -3.724 RESID 36 (Y): H 7.781 7.781 7.086 0.695 RESID 37 (V): N 116.348 116.348 120.037 -3.689 RESID 37 (V): HA 3.827 3.827 3.798 0.029 RESID 37 (V): CA 62.520 62.520 65.659 -3.139 RESID 37 (V): CB 28.643 28.643 31.429 -2.786 RESID 37 (V): H 7.378 7.378 7.568 -0.190 RESID 38 (V): N 119.494 119.494 112.871 6.623 RESID 38 (V): HA 3.666 3.666 3.853 -0.187 RESID 38 (V): CA 62.989 62.989 64.931 -1.942 RESID 38 (V): CB 28.817 28.817 31.212 -2.394 RESID 38 (V): H 7.200 7.200 7.340 -0.140 RESID 39 (V): N 117.094 117.094 120.231 -3.137 RESID 39 (V): HA 3.965 3.965 3.924 0.041 RESID 39 (V): CA 62.333 62.333 65.588 -3.255 RESID 39 (V): CB 28.518 28.518 32.085 -3.567 RESID 39 (V): H 7.163 7.163 7.463 -0.300 RESID 40 (V): N 119.702 119.702 121.085 -1.383 RESID 40 (V): HA 3.534 3.534 3.615 -0.081 RESID 40 (V): CA 63.920 63.920 67.134 -3.214 RESID 40 (V): CB 28.382 28.382 30.733 -2.351 RESID 40 (V): H 7.949 7.949 8.707 -0.758 RESID 41 (K): N 122.322 122.322 119.673 2.649 RESID 41 (K): HA 4.047 4.047 4.104 -0.057 RESID 41 (K): CA 56.827 56.827 59.444 -2.617 RESID 41 (K): CB 29.100 29.100 32.189 -3.089 RESID 41 (K): H 8.244 8.244 7.856 0.388 RESID 42 (N): N 118.585 118.585 117.507 1.078 RESID 42 (N): HA 4.574 4.574 4.528 0.046 RESID 42 (N): CA 53.248 53.248 55.633 -2.385 RESID 42 (N): CB 34.435 34.435 38.055 -3.620 RESID 42 (N): H 7.982 7.982 7.517 0.465 RESID 43 (V): N 122.328 122.328 116.528 5.800 RESID 43 (V): HA 3.524 3.524 4.075 -0.551 RESID 43 (V): CA 64.049 64.049 64.737 -0.688 RESID 43 (V): CB 28.236 28.236 31.592 -3.356 RESID 43 (V): H 8.213 8.213 8.388 -0.175 RESID 44 (G): N 106.414 106.414 106.726 -0.312 RESID 44 (G): CA 44.807 44.807 45.603 -0.796 RESID 44 (G): H 8.349 8.349 7.427 0.922 RESID 45 (L): N 123.430 123.430 119.604 3.826 RESID 45 (L): HA 4.131 4.131 4.293 -0.162 RESID 45 (L): CA 54.728 54.728 56.156 -1.428 RESID 45 (L): CB 38.718 38.718 42.170 -3.453 RESID 45 (L): H 8.203 8.203 8.011 0.192 RESID 46 (T): N 117.096 117.096 112.575 4.521 RESID 46 (T): HA 3.862 3.862 4.238 -0.376 RESID 46 (T): CA 63.646 63.646 65.134 -1.488 RESID 46 (T): CB 65.380 65.380 69.047 -3.667 RESID 46 (T): H 8.098 8.098 7.725 0.373 RESID 47 (L): N 123.627 123.627 119.921 3.706 RESID 47 (L): HA 4.059 4.059 4.155 -0.096 RESID 47 (L): CA 55.041 55.041 58.346 -3.305 RESID 47 (L): CB 38.072 38.072 40.937 -2.865 RESID 47 (L): H 8.665 8.665 7.790 0.875 RESID 48 (R): N 119.322 119.322 114.893 4.429 RESID 48 (R): HA 3.937 3.937 4.101 -0.164 RESID 48 (R): CA 56.798 56.798 58.343 -1.545 RESID 48 (R): CB 26.781 26.781 29.853 -3.072 RESID 48 (R): H 8.123 8.123 7.628 0.495 RESID 49 (K): N 120.295 120.295 118.797 1.498 RESID 49 (K): HA 4.049 4.049 4.324 -0.275 RESID 49 (K): CA 56.712 56.712 57.944 -1.232 RESID 49 (K): CB 29.249 29.249 33.479 -4.230 RESID 49 (K): H 7.685 7.685 7.354 0.331 RESID 50 (L): N 121.345 121.345 116.780 4.565 RESID 50 (L): HA 4.074 4.074 4.474 -0.400 RESID 50 (L): CA 55.024 55.024 56.866 -1.842 RESID 50 (L): CB 38.309 38.309 41.971 -3.662 RESID 50 (L): H 8.157 8.157 7.953 0.204 RESID 51 (I): N 120.276 120.276 121.376 -1.100 RESID 51 (I): HA 3.418 3.418 3.669 -0.251 RESID 51 (I): CA 61.865 61.865 65.413 -3.548 RESID 51 (I): CB 33.184 33.184 37.648 -4.464 RESID 51 (I): H 8.981 8.981 8.586 0.395 RESID 52 (G): N 106.021 106.021 104.891 1.130 RESID 52 (G): CA 44.625 44.625 46.616 -1.991 RESID 52 (G): H 8.136 8.136 8.360 -0.224 RESID 53 (S): N 116.896 116.896 117.175 -0.279 RESID 53 (S): HA 4.348 4.348 4.264 0.084 RESID 53 (S): CA 58.386 58.386 61.057 -2.671 RESID 53 (S): CB 59.840 59.840 63.408 -3.568 RESID 53 (S): H 8.113 8.113 8.128 -0.015 RESID 54 (V): N 123.810 123.810 120.371 3.439 RESID 54 (V): HA 3.622 3.622 4.041 -0.419 RESID 54 (V): CA 63.551 63.551 64.985 -1.434 RESID 54 (V): CB 28.573 28.573 32.186 -3.613 RESID 54 (V): H 7.789 7.789 7.376 0.413 RESID 55 (D): N 122.514 122.514 121.987 0.527 RESID 55 (D): HA 4.433 4.433 4.405 0.028 RESID 55 (D): CA 55.059 55.059 57.188 -2.129 RESID 55 (D): CB 36.787 36.787 40.104 -3.317 RESID 55 (D): H 8.626 8.626 8.192 0.434 RESID 56 (D): N 116.790 116.790 118.827 -2.037 RESID 56 (D): HA 4.374 4.374 4.602 -0.228 RESID 56 (D): CA 53.527 53.527 56.138 -2.611 RESID 56 (D): CB 37.783 37.783 41.130 -3.347 RESID 56 (D): H 7.736 7.736 7.788 -0.052 RESID 57 (L): N 118.956 118.956 119.008 -0.052 RESID 57 (L): HA 4.363 4.363 4.423 -0.060 RESID 57 (L): CA 52.545 52.545 54.914 -2.369 RESID 57 (L): CB 40.602 40.602 42.877 -2.275 RESID 57 (L): H 7.358 7.358 7.755 -0.397 RESID 58 (L): N 119.411 119.411 123.164 -3.753 RESID 58 (L): HA 3.890 3.890 4.088 -0.198 RESID 58 (L): CA 57.257 57.257 60.569 -3.312 RESID 58 (L): CB 37.501 37.501 39.587 -2.086 RESID 58 (L): H 7.842 7.842 7.626 0.216 RESID 59 (P): HA 4.330 4.330 4.359 -0.029 RESID 59 (P): CA 62.566 62.566 64.637 -2.071 RESID 59 (P): CB 28.343 28.343 31.266 -2.923 RESID 60 (S): N 110.513 110.513 113.702 -3.189 RESID 60 (S): HA 4.350 4.350 4.640 -0.290 RESID 60 (S): CA 58.446 58.446 58.379 0.067 RESID 60 (S): CB 61.153 61.153 63.787 -2.634 RESID 60 (S): H 8.117 8.117 7.846 0.271 RESID 61 (L): N 122.023 122.023 122.152 -0.129 RESID 61 (L): HA 4.683 4.683 4.747 -0.064 RESID 61 (L): CA 49.389 49.389 52.313 -2.924 RESID 61 (L): CB 37.633 37.633 42.739 -5.106 RESID 61 (L): H 7.802 7.802 7.209 0.593 RESID 62 (P): HA 4.008 4.008 4.360 -0.352 RESID 62 (P): CA 61.194 61.194 63.720 -2.526 RESID 62 (P): CB 28.385 28.385 31.857 -3.472 RESID 63 (S): HA 4.416 4.416 4.077 0.339 RESID 63 (S): CA 56.891 56.891 59.523 -2.632 RESID 63 (S): CB 59.896 59.896 62.120 -2.224 RESID 63 (S): H 7.985 7.985 8.410 -0.425 RESID 64 (S): N 115.279 115.279 115.734 -0.455 RESID 64 (S): HA 4.255 4.255 4.596 -0.341 RESID 64 (S): CA 57.906 57.906 59.727 -1.821 RESID 64 (S): CB 59.627 59.627 63.742 -4.115 RESID 64 (S): H 8.550 8.550 7.858 0.692 RESID 65 (S): N 117.829 117.829 116.722 1.107 RESID 65 (S): HA 4.541 4.541 4.760 -0.219 RESID 65 (S): CA 57.789 57.789 57.846 -0.057 RESID 65 (S): CB 61.171 61.171 63.062 -1.891 RESID 65 (S): H 7.510 7.510 8.245 -0.735 RESID 66 (R): N 120.276 120.276 121.879 -1.603 RESID 66 (R): HA 3.742 3.742 4.077 -0.335 RESID 66 (R): CA 57.510 57.510 60.057 -2.547 RESID 66 (R): CB 26.890 26.890 30.357 -3.467 RESID 66 (R): H 7.804 7.804 8.244 -0.440 RESID 67 (T): N 113.506 113.506 113.694 -0.188 RESID 67 (T): HA 3.974 3.974 3.942 0.032 RESID 67 (T): CA 63.482 63.482 66.093 -2.611 RESID 67 (T): CB 65.385 65.385 68.128 -2.743 RESID 67 (T): H 7.995 7.995 8.421 -0.426 RESID 68 (E): N 122.251 122.251 120.391 1.860 RESID 68 (E): HA 4.121 4.121 4.097 0.024 RESID 68 (E): CA 56.197 56.197 59.410 -3.213 RESID 68 (E): CB 26.520 26.520 29.281 -2.761 RESID 68 (E): H 7.907 7.907 7.367 0.540 RESID 69 (I): N 121.022 121.022 121.308 -0.286 RESID 69 (I): HA 3.493 3.493 3.730 -0.237 RESID 69 (I): CA 62.668 62.668 65.897 -3.229 RESID 69 (I): CB 34.837 34.837 38.146 -3.309 RESID 69 (I): H 7.907 7.907 7.375 0.532 RESID 70 (E): N 120.946 120.946 119.102 1.844 RESID 70 (E): HA 4.498 4.498 3.957 0.541 RESID 70 (E): CA 56.082 56.082 59.435 -3.353 RESID 70 (E): CB 26.601 26.601 29.518 -2.917 RESID 70 (E): H 8.932 8.932 8.551 0.381 RESID 71 (G): N 106.288 106.288 105.780 0.508 RESID 71 (G): CA 44.197 44.197 45.921 -1.724 RESID 71 (G): H 8.049 8.049 7.620 0.429 RESID 72 (T): N 119.521 119.521 120.414 -0.893 RESID 72 (T): HA 4.106 4.106 3.911 0.195 RESID 72 (T): CA 63.268 63.268 67.198 -3.930 RESID 72 (T): CB 65.029 65.029 68.888 -3.859 RESID 72 (T): H 7.943 7.943 8.154 -0.211 RESID 73 (Q): N 122.305 122.305 118.628 3.677 RESID 73 (Q): HA 3.773 3.773 4.074 -0.301 RESID 73 (Q): CA 57.686 57.686 57.942 -0.256 RESID 73 (Q): CB 27.041 27.041 27.615 -0.574 RESID 73 (Q): H 8.472 8.472 8.203 0.269 RESID 74 (K): N 117.470 117.470 119.296 -1.826 RESID 74 (K): HA 4.045 4.045 4.287 -0.242 RESID 74 (K): CA 56.876 56.876 58.089 -1.213 RESID 74 (K): CB 28.951 28.951 32.867 -3.916 RESID 74 (K): H 7.769 7.769 7.879 -0.110 RESID 75 (L): N 121.770 121.770 119.446 2.324 RESID 75 (L): HA 4.066 4.066 4.317 -0.251 RESID 75 (L): CA 54.945 54.945 57.300 -2.355 RESID 75 (L): CB 38.549 38.549 41.124 -2.575 RESID 75 (L): H 7.670 7.670 8.102 -0.432 RESID 76 (L): N 118.590 118.590 120.327 -1.737 RESID 76 (L): HA 4.111 4.111 4.283 -0.172 RESID 76 (L): CA 55.200 55.200 57.419 -2.219 RESID 76 (L): CB 38.446 38.446 41.707 -3.261 RESID 76 (L): H 7.985 7.985 8.362 -0.377 RESID 77 (N): N 116.292 116.292 115.176 1.116 RESID 77 (N): HA 4.448 4.448 4.729 -0.281 RESID 77 (N): CA 53.609 53.609 54.301 -0.692 RESID 77 (N): CB 35.496 35.496 39.115 -3.619 RESID 77 (N): H 7.620 7.620 7.608 0.012 RESID 78 (K): N 124.328 124.328 119.687 4.641 RESID 78 (K): HA 4.092 4.092 4.505 -0.413 RESID 78 (K): CA 56.706 56.706 56.923 -0.217 RESID 78 (K): CB 28.745 28.745 33.119 -4.374 RESID 78 (K): H 7.939 7.939 8.026 -0.087 RESID 79 (D): N 120.664 120.664 119.485 1.179 RESID 79 (D): HA 4.333 4.333 4.440 -0.107 RESID 79 (D): CA 52.584 52.584 56.726 -4.142 RESID 79 (D): CB 35.446 35.446 40.598 -5.152 RESID 79 (D): H 9.135 9.135 7.904 1.231 RESID 80 (L): N 122.863 122.863 114.081 8.782 RESID 80 (L): HA 4.065 4.065 4.528 -0.463 RESID 80 (L): CA 55.030 55.030 55.596 -0.566 RESID 80 (L): CB 37.735 37.735 40.462 -2.728 RESID 80 (L): H 8.397 8.397 7.694 0.703 RESID 81 (A): N 121.604 121.604 124.416 -2.812 RESID 81 (A): HA 4.027 4.027 3.966 0.061 RESID 81 (A): CA 52.448 52.448 55.398 -2.950 RESID 81 (A): CB 14.402 14.402 18.148 -3.746 RESID 81 (A): H 7.730 7.730 7.943 -0.213 RESID 82 (E): N 118.196 118.196 117.206 0.990 RESID 82 (E): HA 4.289 4.289 4.079 0.210 RESID 82 (E): CA 55.821 55.821 58.945 -3.124 RESID 82 (E): CB 26.299 26.299 29.227 -2.928 RESID 82 (E): H 8.223 8.223 7.912 0.311 RESID 83 (L): N 121.033 121.033 119.971 1.062 RESID 83 (L): HA 3.955 3.955 4.272 -0.317 RESID 83 (L): CA 55.624 55.624 57.438 -1.814 RESID 83 (L): CB 38.483 38.483 42.038 -3.554 RESID 83 (L): H 7.905 7.905 7.718 0.187 RESID 84 (I): N 119.483 119.483 119.106 0.377 RESID 84 (I): HA 3.560 3.560 3.647 -0.087 RESID 84 (I): CA 62.834 62.834 64.830 -1.996 RESID 84 (I): CB 34.702 34.702 37.624 -2.922 RESID 84 (I): H 8.534 8.534 8.224 0.310 RESID 85 (N): N 118.591 118.591 119.299 -0.708 RESID 85 (N): HA 4.454 4.454 4.418 0.036 RESID 85 (N): CA 53.765 53.765 56.592 -2.827 RESID 85 (N): CB 35.462 35.462 38.452 -2.990 RESID 85 (N): H 8.154 8.154 7.850 0.304 RESID 86 (K): N 117.823 117.823 119.318 -1.495 RESID 86 (K): HA 4.097 4.097 4.108 -0.011 RESID 86 (K): CA 54.888 54.888 58.134 -3.246 RESID 86 (K): CB 28.268 28.268 32.247 -3.979 RESID 86 (K): H 8.533 8.533 7.503 1.030 RESID 87 (M): N 122.900 122.900 118.764 4.136 RESID 87 (M): HA 4.386 4.386 4.230 0.156 RESID 87 (M): CA 56.165 56.165 58.012 -1.847 RESID 87 (M): CB 29.519 29.519 32.642 -3.123 RESID 87 (M): H 8.739 8.739 7.498 1.241 RESID 88 (R): N 119.722 119.722 118.389 1.333 RESID 88 (R): HA 4.119 4.119 4.190 -0.071 RESID 88 (R): CA 56.287 56.287 58.398 -2.111 RESID 88 (R): CB 26.511 26.511 29.823 -3.312 RESID 88 (R): H 8.291 8.291 7.808 0.483 RESID 89 (L): N 119.699 119.699 119.213 0.486 RESID 89 (L): HA 4.072 4.072 4.491 -0.419 RESID 89 (L): CA 54.821 54.821 55.008 -0.187 RESID 89 (L): CB 38.657 38.657 42.353 -3.696 RESID 89 (L): H 7.754 7.754 7.407 0.347 RESID 90 (A): N 122.323 122.323 119.518 2.805 RESID 90 (A): HA 4.035 4.035 4.492 -0.457 RESID 90 (A): CA 52.219 52.219 53.172 -0.953 RESID 90 (A): CB 14.806 14.806 19.344 -4.538 RESID 90 (A): H 8.146 8.146 7.403 0.743 RESID 91 (Q): N 116.848 116.848 114.824 2.024 RESID 91 (Q): HA 3.996 3.996 4.406 -0.410 RESID 91 (Q): CA 55.339 55.339 55.186 0.153 RESID 91 (Q): CB 26.112 26.112 29.598 -3.486 RESID 91 (Q): H 8.235 8.235 7.924 0.311 RESID 92 (Q): N 118.019 118.019 120.190 -2.171 RESID 92 (Q): HA 4.135 4.135 4.115 0.020 RESID 92 (Q): CA 54.773 54.773 56.138 -1.365 RESID 92 (Q): CB 26.012 26.012 28.829 -2.817 RESID 92 (Q): H 8.045 8.045 7.955 0.090 RESID 93 (N): N 115.968 115.968 118.625 -2.657 RESID 93 (N): HA 4.807 4.807 4.759 0.048 RESID 93 (N): CA 50.779 50.779 52.951 -2.172 RESID 93 (N): CB 35.656 35.656 37.745 -2.089 RESID 93 (N): H 7.823 7.823 8.619 -0.796 RESID 94 (A): N 123.239 123.239 124.482 -1.243 RESID 94 (A): HA 4.288 4.288 4.759 -0.471 RESID 94 (A): CA 51.725 51.725 51.036 0.689 RESID 94 (A): CB 16.092 16.092 21.052 -4.960 RESID 94 (A): H 7.645 7.645 7.937 -0.292 RESID 95 (V): N 111.959 111.959 116.431 -4.472 RESID 95 (V): HA 4.453 4.453 3.883 0.570 RESID 95 (V): CA 58.251 58.251 63.754 -5.503 RESID 95 (V): CB 28.512 28.512 31.499 -2.987 RESID 95 (V): H 7.891 7.891 8.447 -0.556 RESID 96 (T): N 113.698 113.698 118.147 -4.449 RESID 96 (T): HA 4.631 4.631 4.233 0.398 RESID 96 (T): CA 58.630 58.630 63.624 -4.994 RESID 96 (T): CB 68.174 68.174 69.382 -1.208 RESID 96 (T): H 7.773 7.773 7.846 -0.073 RESID 98 (L): N 122.520 122.520 123.336 -0.816 RESID 98 (L): HA 4.509 4.509 4.524 -0.015 RESID 98 (L): CA 51.924 51.924 54.900 -2.976 RESID 98 (L): CB 39.400 39.400 40.746 -1.346 RESID 98 (L): H 7.929 7.929 7.851 0.078 RESID 99 (S): N 116.908 116.908 115.478 1.430 RESID 99 (S): HA 4.063 4.063 4.262 -0.199 RESID 99 (S): CA 57.959 57.959 60.740 -2.781 RESID 99 (S): CB 60.553 60.553 63.403 -2.850 RESID 99 (S): H 7.890 7.890 8.243 -0.353 RESID 100 (E): N 120.438 120.438 121.124 -0.686 RESID 100 (E): HA 4.048 4.048 4.039 0.009 RESID 100 (E): CA 56.661 56.661 58.444 -1.783 RESID 100 (E): CB 26.074 26.074 29.292 -3.218 RESID 100 (E): H 8.483 8.483 8.361 0.122 RESID 101 (E): N 121.245 121.245 120.262 0.983 RESID 101 (E): HA 4.118 4.118 4.082 0.036 RESID 101 (E): CA 56.036 56.036 59.272 -3.236 RESID 101 (E): CB 26.068 26.068 29.428 -3.361 RESID 101 (E): H 8.265 8.265 8.268 -0.003 RESID 102 (A): N 121.752 121.752 121.632 0.120 RESID 102 (A): HA 4.090 4.090 4.064 0.026 RESID 102 (A): CA 52.069 52.069 54.829 -2.760 RESID 102 (A): CB 15.195 15.195 18.173 -2.978 RESID 102 (A): H 8.299 8.299 7.718 0.581 RESID 103 (K): N 119.164 119.164 118.911 0.253 RESID 103 (K): HA 3.776 3.776 3.973 -0.197 RESID 103 (K): CA 57.444 57.444 59.795 -2.351 RESID 103 (K): CB 29.058 29.058 32.404 -3.346 RESID 103 (K): H 8.162 8.162 7.542 0.620 RESID 104 (R): N 119.658 119.658 117.924 1.734 RESID 104 (R): HA 3.938 3.938 3.850 0.088 RESID 104 (R): CA 56.860 56.860 59.107 -2.247 RESID 104 (R): CB 26.574 26.574 29.431 -2.857 RESID 104 (R): H 8.124 8.124 7.511 0.613 RESID 105 (Q): N 118.041 118.041 117.374 0.667 RESID 105 (Q): HA 4.119 4.119 4.104 0.015 RESID 105 (Q): CA 56.087 56.087 57.763 -1.676 RESID 105 (Q): CB 25.114 25.114 27.981 -2.867 RESID 105 (Q): H 8.239 8.239 7.904 0.335 RESID 106 (M): N 120.652 120.652 119.450 1.202 RESID 106 (M): HA 3.874 3.874 4.160 -0.286 RESID 106 (M): CA 56.806 56.806 58.778 -1.972 RESID 106 (M): CB 29.684 29.684 32.424 -2.740 RESID 106 (M): H 8.018 8.018 7.740 0.278 RESID 107 (L): N 121.392 121.392 120.731 0.661 RESID 107 (L): HA 3.975 3.975 4.080 -0.105 RESID 107 (L): CA 55.240 55.240 57.502 -2.262 RESID 107 (L): CB 37.729 37.729 41.400 -3.671 RESID 107 (L): H 8.347 8.347 7.682 0.665 RESID 108 (T): N 118.592 118.592 114.911 3.681 RESID 108 (T): HA 4.001 4.001 4.030 -0.029 RESID 108 (T): CA 63.629 63.629 65.556 -1.927 RESID 108 (T): CB 65.560 65.560 68.704 -3.144 RESID 108 (T): H 8.554 8.554 7.551 1.003 RESID 109 (A): N 123.471 123.471 122.390 1.081 RESID 109 (A): HA 4.248 4.248 4.554 -0.306 RESID 109 (A): CA 51.865 51.865 53.120 -1.255 RESID 109 (A): CB 15.003 15.003 19.886 -4.883 RESID 109 (A): H 7.931 7.931 7.666 0.265 RESID 110 (S): N 116.087 116.087 116.128 -0.041 RESID 110 (S): HA 4.048 4.048 4.045 0.003 RESID 110 (S): CA 59.406 59.406 61.568 -2.162 RESID 110 (S): CB 59.468 59.468 63.130 -3.662 RESID 110 (S): H 8.362 8.362 7.505 0.857 RESID 111 (H): N 123.445 123.445 121.262 2.183 RESID 111 (H): HA 4.256 4.256 4.296 -0.040 RESID 111 (H): CA 57.122 57.122 58.629 -1.507 RESID 111 (H): CB 26.863 26.863 29.995 -3.132 RESID 111 (H): H 8.022 8.022 7.849 0.173 RESID 112 (T): N 115.601 115.601 115.486 0.115 RESID 112 (T): HA 3.674 3.674 3.954 -0.280 RESID 112 (T): CA 63.525 63.525 66.261 -2.736 RESID 112 (T): CB 66.081 66.081 68.568 -2.487 RESID 112 (T): H 8.185 8.185 7.403 0.782 RESID 113 (L): N 119.695 119.695 120.750 -1.055 RESID 113 (L): HA 4.258 4.258 4.380 -0.122 RESID 113 (L): CA 55.454 55.454 57.596 -2.142 RESID 113 (L): CB 39.351 39.351 41.887 -2.536 RESID 113 (L): H 7.129 7.129 7.967 -0.838 RESID 114 (A): N 119.562 119.562 120.910 -1.348 RESID 114 (A): HA 3.835 3.835 4.174 -0.339 RESID 114 (A): CA 52.446 52.446 53.930 -1.484 RESID 114 (A): CB 15.110 15.110 19.495 -4.385 RESID 114 (A): H 7.474 7.474 7.427 0.047 RESID 115 (V): N 120.076 120.076 118.815 1.261 RESID 115 (V): HA 3.420 3.420 3.542 -0.122 RESID 115 (V): CA 63.466 63.466 65.970 -2.504 RESID 115 (V): CB 28.592 28.592 31.956 -3.364 RESID 115 (V): H 8.088 8.088 8.374 -0.286 RESID 116 (D): N 120.644 120.644 117.680 2.964 RESID 116 (D): HA 4.535 4.535 4.548 -0.013 RESID 116 (D): CA 54.112 54.112 55.450 -1.338 RESID 116 (D): CB 35.328 35.328 41.279 -5.951 RESID 116 (D): H 8.538 8.538 7.636 0.902 RESID 117 (A): N 124.024 124.024 121.754 2.270 RESID 117 (A): HA 3.957 3.957 4.288 -0.331 RESID 117 (A): CA 52.394 52.394 53.585 -1.191 RESID 117 (A): CB 15.116 15.116 18.805 -3.689 RESID 117 (A): H 8.441 8.441 7.936 0.505 RESID 118 (K): N 118.777 118.777 119.649 -0.872 RESID 118 (K): HA 3.932 3.932 4.127 -0.195 RESID 118 (K): CA 56.394 56.394 59.442 -3.048 RESID 118 (K): CB 28.451 28.451 32.671 -4.220 RESID 118 (K): H 7.633 7.633 7.768 -0.135 RESID 119 (N): N 119.142 119.142 118.553 0.589 RESID 119 (N): HA 4.533 4.533 4.407 0.126 RESID 119 (N): CA 52.995 52.995 55.962 -2.967 RESID 119 (N): CB 34.084 34.084 37.870 -3.786 RESID 119 (N): H 8.224 8.224 7.846 0.378 RESID 120 (L): N 123.090 123.090 120.830 2.260 RESID 120 (L): HA 4.117 4.117 4.132 -0.015 RESID 120 (L): CA 55.325 55.325 57.196 -1.871 RESID 120 (L): CB 37.463 37.463 41.868 -4.405 RESID 120 (L): H 8.112 8.112 7.665 0.447 RESID 121 (L): N 120.452 120.452 120.261 0.191 RESID 121 (L): HA 3.835 3.835 3.881 -0.046 RESID 121 (L): CA 55.202 55.202 58.062 -2.860 RESID 121 (L): CB 38.602 38.602 41.753 -3.151 RESID 121 (L): H 7.838 7.838 7.500 0.338 RESID 122 (D): N 117.456 117.456 118.312 -0.856 RESID 122 (D): HA 4.371 4.371 4.467 -0.096 RESID 122 (D): CA 54.605 54.605 56.450 -1.845 RESID 122 (D): CB 37.188 37.188 40.880 -3.692 RESID 122 (D): H 8.255 8.255 7.699 0.556 RESID 123 (A): N 122.347 122.347 123.546 -1.199 RESID 123 (A): HA 4.172 4.172 4.034 0.138 RESID 123 (A): CA 52.081 52.081 55.347 -3.266 RESID 123 (A): CB 15.170 15.170 18.595 -3.425 RESID 123 (A): H 7.954 7.954 7.735 0.219 RESID 124 (V): N 121.576 121.576 117.567 4.009 RESID 124 (V): HA 3.512 3.512 3.660 -0.148 RESID 124 (V): CA 64.113 64.113 66.341 -2.228 RESID 124 (V): CB 28.266 28.266 32.042 -3.776 RESID 124 (V): H 8.626 8.626 8.448 0.178 RESID 125 (D): N 121.207 121.207 120.409 0.798 RESID 125 (D): HA 4.315 4.315 4.269 0.046 RESID 125 (D): CA 54.782 54.782 57.436 -2.654 RESID 125 (D): CB 36.847 36.847 40.763 -3.916 RESID 125 (D): H 9.157 9.157 7.709 1.448 RESID 126 (Q): N 117.824 117.824 117.973 -0.149 RESID 126 (Q): HA 4.059 4.059 4.224 -0.165 RESID 126 (Q): CA 55.444 55.444 57.731 -2.287 RESID 126 (Q): CB 25.930 25.930 28.882 -2.952 RESID 126 (Q): H 8.124 8.124 7.568 0.556 RESID 127 (A): N 122.709 122.709 123.636 -0.927 RESID 127 (A): HA 4.160 4.160 4.003 0.157 RESID 127 (A): CA 52.033 52.033 55.243 -3.210 RESID 127 (A): CB 17.106 17.106 18.288 -1.182 RESID 127 (A): H 7.950 7.950 8.256 -0.306 RESID 128 (K): N 117.083 117.083 118.217 -1.134 RESID 128 (K): HA 3.823 3.823 4.023 -0.200 RESID 128 (K): CA 56.968 56.968 59.423 -2.455 RESID 128 (K): CB 29.792 29.792 32.477 -2.685 RESID 128 (K): H 8.412 8.412 8.114 0.298 RESID 129 (V): N 119.512 119.512 118.918 0.594 RESID 129 (V): HA 3.763 3.763 3.727 0.036 RESID 129 (V): CA 63.073 63.073 65.666 -2.593 RESID 129 (V): CB 28.644 28.644 31.989 -3.345 RESID 129 (V): H 7.685 7.685 7.313 0.372 RESID 130 (L): N 120.658 120.658 119.553 1.105 RESID 130 (L): HA 4.101 4.101 3.982 0.119 RESID 130 (L): CA 54.457 54.457 57.203 -2.746 RESID 130 (L): CB 38.802 38.802 41.181 -2.380 RESID 130 (L): H 7.795 7.795 7.999 -0.204 RESID 131 (A): N 120.271 120.271 122.564 -2.293 RESID 131 (A): HA 4.237 4.237 3.964 0.273 RESID 131 (A): CA 50.207 50.207 55.163 -4.956 RESID 131 (A): CB 16.125 16.125 18.162 -2.037 RESID 131 (A): H 8.018 8.018 7.723 0.295 RESID 132 (N): N 115.024 115.024 117.196 -2.172 RESID 132 (N): HA 4.612 4.612 4.439 0.173 RESID 132 (N): CA 51.078 51.078 55.897 -4.819 RESID 132 (N): CB 35.462 35.462 38.480 -3.018 RESID 132 (N): H 7.831 7.831 7.804 0.027 RESID 133 (L): N 119.337 119.337 117.804 1.533 RESID 133 (L): HA 4.341 4.341 4.063 0.278 RESID 133 (L): CA 52.302 52.302 56.441 -4.139 RESID 133 (L): CB 39.555 39.555 41.933 -2.378 RESID 133 (L): H 7.927 7.927 7.570 0.357 RESID 134 (A): N 123.399 123.399 119.157 4.242 RESID 134 (A): HA 4.318 4.318 4.465 -0.147 RESID 134 (A): CA 49.341 49.341 51.690 -2.349 RESID 134 (A): CB 16.455 16.455 20.846 -4.391 RESID 134 (A): H 7.798 7.798 7.394 0.404 N HA C CA CB H RESID 3 (L): -4.674 -0.386 ----- -2.382 -2.981 -0.598 RESID 4 (D): -1.313 -0.223 ----- -1.981 -3.831 -0.050 RESID 5 (R): 3.515 -0.389 ----- -3.771 -1.149 -0.115 RESID 6 (T): 3.941 -0.673 ----- 1.677 -5.771 0.339 RESID 7 (D): -1.276 -0.384 ----- -2.720 -3.113 0.132 RESID 8 (D): -1.385 0.207 ----- -4.723 -2.503 -0.329 RESID 9 (L): 0.912 -0.443 ----- -1.782 -4.322 0.116 RESID 10 (V): 3.300 -0.322 ----- -1.180 -3.032 -0.093 RESID 11 (Y): 5.053 -0.858 ----- 2.458 -2.130 -0.274 RESID 12 (L): -2.456 0.012 ----- -1.444 -3.637 0.526 RESID 13 (N): 0.269 0.084 ----- -3.326 -2.427 0.549 RESID 14 (V): 3.912 -0.428 ----- 0.505 -3.572 1.209 RESID 15 (M): -2.337 -0.010 ----- -3.675 -3.395 0.993 RESID 16 (E): 1.918 0.054 ----- -2.698 -3.177 0.322 RESID 17 (L): 1.833 -0.132 ----- -2.302 -3.190 0.457 RESID 18 (V): 1.755 -0.376 ----- -0.986 -2.595 1.055 RESID 19 (R): 1.382 -0.191 ----- -1.215 -3.483 0.662 RESID 20 (A): -0.286 0.026 ----- -2.836 -3.323 0.662 RESID 21 (V): 0.688 -0.266 ----- -0.221 -3.405 0.206 RESID 22 (L): 3.052 -0.228 ----- -1.879 -4.090 0.465 RESID 23 (E): 0.579 -0.009 ----- -2.387 -2.872 -0.022 RESID 24 (L): 5.559 -0.440 ----- -0.453 -2.942 0.233 RESID 25 (K): -1.818 -0.188 ----- -2.256 -3.610 0.549 RESID 26 (N): -1.212 0.002 ----- -3.333 -3.338 0.005 RESID 27 (E): -0.387 -0.055 ----- -1.565 -2.358 0.565 RESID 28 (L): -1.381 -0.053 ----- -1.406 -3.625 0.697 RESID 29 (S): -1.786 -0.350 ----- -0.569 -2.464 0.106 RESID 30 (Q): -1.706 0.046 ----- -4.199 -4.637 -0.253 RESID 31 (L): 0.150 -0.233 ----- -1.884 -4.522 -0.082 RESID 32 (P): ----- 0.308 ----- -3.038 -3.271 ----- RESID 33 (P): ----- 0.136 ----- -5.206 -3.065 ----- RESID 34 (E): -1.678 -0.163 ----- -2.951 -3.724 0.496 RESID 35 (G): 0.200 ----- ----- -2.935 ----- 0.812 RESID 36 (Y): -0.245 -0.227 ----- -2.371 -3.724 0.695 RESID 37 (V): -3.689 0.029 ----- -3.139 -2.786 -0.190 RESID 38 (V): 6.623 -0.187 ----- -1.942 -2.394 -0.140 RESID 39 (V): -3.137 0.041 ----- -3.255 -3.567 -0.300 RESID 40 (V): -1.383 -0.081 ----- -3.214 -2.351 -0.758 RESID 41 (K): 2.649 -0.057 ----- -2.617 -3.089 0.388 RESID 42 (N): 1.078 0.046 ----- -2.385 -3.620 0.465 RESID 43 (V): 5.800 -0.551 ----- -0.688 -3.356 -0.175 RESID 44 (G): -0.312 ----- ----- -0.796 ----- 0.922 RESID 45 (L): 3.826 -0.162 ----- -1.428 -3.453 0.192 RESID 46 (T): 4.521 -0.376 ----- -1.488 -3.667 0.373 RESID 47 (L): 3.706 -0.096 ----- -3.305 -2.865 0.875 RESID 48 (R): 4.429 -0.164 ----- -1.545 -3.072 0.495 RESID 49 (K): 1.498 -0.275 ----- -1.232 -4.230 0.331 RESID 50 (L): 4.565 -0.400 ----- -1.842 -3.662 0.204 RESID 51 (I): -1.100 -0.251 ----- -3.548 -4.464 0.395 RESID 52 (G): 1.130 ----- ----- -1.991 ----- -0.224 RESID 53 (S): -0.279 0.084 ----- -2.671 -3.568 -0.015 RESID 54 (V): 3.439 -0.419 ----- -1.434 -3.613 0.413 RESID 55 (D): 0.527 0.028 ----- -2.129 -3.317 0.434 RESID 56 (D): -2.037 -0.228 ----- -2.611 -3.347 -0.052 RESID 57 (L): -0.052 -0.060 ----- -2.369 -2.275 -0.397 RESID 58 (L): -3.753 -0.198 ----- -3.312 -2.086 0.216 RESID 59 (P): ----- -0.029 ----- -2.071 -2.923 ----- RESID 60 (S): -3.189 -0.290 ----- 0.067 -2.634 0.271 RESID 61 (L): -0.129 -0.064 ----- -2.924 -5.106 0.593 RESID 62 (P): ----- -0.352 ----- -2.526 -3.472 ----- RESID 63 (S): ----- 0.339 ----- -2.632 -2.224 -0.425 RESID 64 (S): -0.455 -0.341 ----- -1.821 -4.115 0.692 RESID 65 (S): 1.107 -0.219 ----- -0.057 -1.891 -0.735 RESID 66 (R): -1.603 -0.335 ----- -2.547 -3.467 -0.440 RESID 67 (T): -0.188 0.032 ----- -2.611 -2.743 -0.426 RESID 68 (E): 1.860 0.024 ----- -3.213 -2.761 0.540 RESID 69 (I): -0.286 -0.237 ----- -3.229 -3.309 0.532 RESID 70 (E): 1.844 0.541 ----- -3.353 -2.917 0.381 RESID 71 (G): 0.508 ----- ----- -1.724 ----- 0.429 RESID 72 (T): -0.893 0.195 ----- -3.930 -3.859 -0.211 RESID 73 (Q): 3.677 -0.301 ----- -0.256 -0.574 0.269 RESID 74 (K): -1.826 -0.242 ----- -1.213 -3.916 -0.110 RESID 75 (L): 2.324 -0.251 ----- -2.355 -2.575 -0.432 RESID 76 (L): -1.737 -0.172 ----- -2.219 -3.261 -0.377 RESID 77 (N): 1.116 -0.281 ----- -0.692 -3.619 0.012 RESID 78 (K): 4.641 -0.413 ----- -0.217 -4.374 -0.087 RESID 79 (D): 1.179 -0.107 ----- -4.142 -5.152 1.231 RESID 80 (L): 8.782 -0.463 ----- -0.566 -2.728 0.703 RESID 81 (A): -2.812 0.061 ----- -2.950 -3.746 -0.213 RESID 82 (E): 0.990 0.210 ----- -3.124 -2.928 0.311 RESID 83 (L): 1.062 -0.317 ----- -1.814 -3.554 0.187 RESID 84 (I): 0.377 -0.087 ----- -1.996 -2.922 0.310 RESID 85 (N): -0.708 0.036 ----- -2.827 -2.990 0.304 RESID 86 (K): -1.495 -0.011 ----- -3.246 -3.979 1.030 RESID 87 (M): 4.136 0.156 ----- -1.847 -3.123 1.241 RESID 88 (R): 1.333 -0.071 ----- -2.111 -3.312 0.483 RESID 89 (L): 0.486 -0.419 ----- -0.187 -3.696 0.347 RESID 90 (A): 2.805 -0.457 ----- -0.953 -4.538 0.743 RESID 91 (Q): 2.024 -0.410 ----- 0.153 -3.486 0.311 RESID 92 (Q): -2.171 0.020 ----- -1.365 -2.817 0.090 RESID 93 (N): -2.657 0.048 ----- -2.172 -2.089 -0.796 RESID 94 (A): -1.243 -0.471 ----- 0.689 -4.960 -0.292 RESID 95 (V): -4.472 0.570 ----- -5.503 -2.987 -0.556 RESID 96 (T): -4.449 0.398 ----- -4.994 -1.208 -0.073 RESID 98 (L): -0.816 -0.015 ----- -2.976 -1.346 0.078 RESID 99 (S): 1.430 -0.199 ----- -2.781 -2.850 -0.353 RESID 100 (E): -0.686 0.009 ----- -1.783 -3.218 0.122 RESID 101 (E): 0.983 0.036 ----- -3.236 -3.361 -0.003 RESID 102 (A): 0.120 0.026 ----- -2.760 -2.978 0.581 RESID 103 (K): 0.253 -0.197 ----- -2.351 -3.346 0.620 RESID 104 (R): 1.734 0.088 ----- -2.247 -2.857 0.613 RESID 105 (Q): 0.667 0.015 ----- -1.676 -2.867 0.335 RESID 106 (M): 1.202 -0.286 ----- -1.972 -2.740 0.278 RESID 107 (L): 0.661 -0.105 ----- -2.262 -3.671 0.665 RESID 108 (T): 3.681 -0.029 ----- -1.927 -3.144 1.003 RESID 109 (A): 1.081 -0.306 ----- -1.255 -4.883 0.265 RESID 110 (S): -0.041 0.003 ----- -2.162 -3.662 0.857 RESID 111 (H): 2.183 -0.040 ----- -1.507 -3.132 0.173 RESID 112 (T): 0.115 -0.280 ----- -2.736 -2.487 0.782 RESID 113 (L): -1.055 -0.122 ----- -2.142 -2.536 -0.838 RESID 114 (A): -1.348 -0.339 ----- -1.484 -4.385 0.047 RESID 115 (V): 1.261 -0.122 ----- -2.504 -3.364 -0.286 RESID 116 (D): 2.964 -0.013 ----- -1.338 -5.951 0.902 RESID 117 (A): 2.270 -0.331 ----- -1.191 -3.689 0.505 RESID 118 (K): -0.872 -0.195 ----- -3.048 -4.220 -0.135 RESID 119 (N): 0.589 0.126 ----- -2.967 -3.786 0.378 RESID 120 (L): 2.260 -0.015 ----- -1.871 -4.405 0.447 RESID 121 (L): 0.191 -0.046 ----- -2.860 -3.151 0.338 RESID 122 (D): -0.856 -0.096 ----- -1.845 -3.692 0.556 RESID 123 (A): -1.199 0.138 ----- -3.266 -3.425 0.219 RESID 124 (V): 4.009 -0.148 ----- -2.228 -3.776 0.178 RESID 125 (D): 0.798 0.046 ----- -2.654 -3.916 1.448 RESID 126 (Q): -0.149 -0.165 ----- -2.287 -2.952 0.556 RESID 127 (A): -0.927 0.157 ----- -3.210 -1.182 -0.306 RESID 128 (K): -1.134 -0.200 ----- -2.455 -2.685 0.298 RESID 129 (V): 0.594 0.036 ----- -2.593 -3.345 0.372 RESID 130 (L): 1.105 0.119 ----- -2.746 -2.380 -0.204 RESID 131 (A): -2.293 0.273 ----- -4.956 -2.037 0.295 RESID 132 (N): -2.172 0.173 ----- -4.819 -3.018 0.027 RESID 133 (L): 1.533 0.278 ----- -4.139 -2.378 0.357 RESID 134 (A): 4.242 -0.147 ----- -2.349 -4.391 0.404 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 127 Average Difference: -0.573 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 136 Average Difference: 0.112 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.554 ppm Count: 132 Average Difference: 2.216 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 3.385 ppm Count: 128 Average Difference: 3.275 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 128 Average Difference: -0.241 +/- 0.454 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 118.381 -0.750 RESID 2 (N): HA 4.616 4.616 4.573 0.043 RESID 2 (N): CA 50.034 50.034 53.246 -3.212 RESID 2 (N): CB 35.343 35.343 39.135 -3.792 RESID 2 (N): H 8.308 8.308 8.326 -0.018 RESID 3 (L): N 122.294 122.294 117.011 5.283 RESID 3 (L): HA 4.243 4.243 4.448 -0.205 RESID 3 (L): CA 51.936 51.936 54.236 -2.300 RESID 3 (L): CB 39.287 39.287 42.037 -2.750 RESID 3 (L): H 7.915 7.915 8.205 -0.290 RESID 4 (D): N 121.420 121.420 123.154 -1.734 RESID 4 (D): HA 4.475 4.475 4.730 -0.255 RESID 4 (D): CA 51.150 51.150 54.448 -3.298 RESID 4 (D): CB 37.933 37.933 40.936 -3.003 RESID 4 (D): H 8.397 8.397 8.185 0.212 RESID 5 (R): N 122.334 122.334 123.657 -1.323 RESID 5 (R): HA 4.228 4.228 4.559 -0.332 RESID 5 (R): CA 51.530 51.530 54.668 -3.138 RESID 5 (R): CB 27.182 27.182 33.218 -6.036 RESID 5 (R): H 8.471 8.471 8.470 0.000 RESID 6 (T): N 116.759 116.759 115.131 1.628 RESID 6 (T): HA 3.835 3.835 4.571 -0.736 RESID 6 (T): CA 62.418 62.418 60.791 1.627 RESID 6 (T): CB 65.684 65.684 70.415 -4.731 RESID 6 (T): H 8.228 8.228 8.264 -0.036 RESID 7 (D): N 120.457 120.457 119.449 1.008 RESID 7 (D): HA 4.553 4.553 4.394 0.159 RESID 7 (D): CA 51.185 51.185 55.192 -4.007 RESID 7 (D): CB 37.478 37.478 39.904 -2.426 RESID 7 (D): H 8.555 8.555 8.538 0.017 RESID 8 (D): N 118.958 118.958 116.656 2.302 RESID 8 (D): HA 4.628 4.628 4.698 -0.070 RESID 8 (D): CA 49.884 49.884 52.983 -3.099 RESID 8 (D): CB 38.699 38.699 39.421 -0.722 RESID 8 (D): H 7.392 7.392 8.282 -0.890 RESID 9 (L): N 125.523 125.523 122.777 2.746 RESID 9 (L): HA 4.092 4.092 4.392 -0.300 RESID 9 (L): CA 54.660 54.660 57.495 -2.835 RESID 9 (L): CB 38.837 38.837 42.515 -3.678 RESID 9 (L): H 8.281 8.281 7.631 0.650 RESID 10 (V): N 119.407 119.407 119.321 0.086 RESID 10 (V): HA 3.628 3.628 3.800 -0.172 RESID 10 (V): CA 63.749 63.749 65.742 -1.993 RESID 10 (V): CB 27.961 27.961 31.382 -3.421 RESID 10 (V): H 7.782 7.782 8.161 -0.379 RESID 11 (Y): N 119.726 119.726 118.591 1.135 RESID 11 (Y): HA 3.833 3.833 4.332 -0.499 RESID 11 (Y): CA 58.909 58.909 60.219 -1.310 RESID 11 (Y): CB 35.533 35.533 37.906 -2.373 RESID 11 (Y): H 7.886 7.886 8.284 -0.398 RESID 12 (L): N 118.175 118.175 117.131 1.044 RESID 12 (L): HA 3.760 3.760 3.734 0.026 RESID 12 (L): CA 55.180 55.180 56.298 -1.118 RESID 12 (L): CB 38.927 38.927 41.716 -2.789 RESID 12 (L): H 8.324 8.324 7.231 1.093 RESID 13 (N): N 117.097 117.097 115.806 1.291 RESID 13 (N): HA 4.527 4.527 4.735 -0.208 RESID 13 (N): CA 52.950 52.950 55.068 -2.118 RESID 13 (N): CB 35.906 35.906 39.928 -4.022 RESID 13 (N): H 8.193 8.193 7.508 0.685 RESID 14 (V): N 123.078 123.078 120.276 2.802 RESID 14 (V): HA 3.480 3.480 3.894 -0.414 RESID 14 (V): CA 65.015 65.015 64.592 0.423 RESID 14 (V): CB 28.303 28.303 32.593 -4.290 RESID 14 (V): H 8.757 8.757 7.676 1.081 RESID 15 (M): N 116.703 116.703 119.103 -2.400 RESID 15 (M): HA 4.231 4.231 4.200 0.031 RESID 15 (M): CA 53.872 53.872 58.413 -4.541 RESID 15 (M): CB 29.138 29.138 32.332 -3.194 RESID 15 (M): H 8.269 8.269 7.372 0.897 RESID 16 (E): N 120.646 120.646 116.690 3.956 RESID 16 (E): HA 4.117 4.117 4.158 -0.041 RESID 16 (E): CA 56.211 56.211 58.065 -1.854 RESID 16 (E): CB 26.381 26.381 29.398 -3.017 RESID 16 (E): H 8.063 8.063 8.301 -0.238 RESID 17 (L): N 122.872 122.872 119.839 3.033 RESID 17 (L): HA 4.120 4.120 4.242 -0.122 RESID 17 (L): CA 55.203 55.203 56.690 -1.487 RESID 17 (L): CB 38.680 38.680 42.974 -4.294 RESID 17 (L): H 7.907 7.907 7.135 0.772 RESID 18 (V): N 119.138 119.138 117.495 1.643 RESID 18 (V): HA 3.346 3.346 3.660 -0.315 RESID 18 (V): CA 64.344 64.344 66.300 -1.956 RESID 18 (V): CB 28.696 28.696 31.169 -2.473 RESID 18 (V): H 8.691 8.691 7.847 0.844 RESID 19 (R): N 119.083 119.083 119.334 -0.251 RESID 19 (R): HA 3.946 3.946 4.241 -0.295 RESID 19 (R): CA 56.997 56.997 57.358 -0.361 RESID 19 (R): CB 26.827 26.827 29.759 -2.932 RESID 19 (R): H 8.109 8.109 8.059 0.050 RESID 20 (A): N 121.844 121.844 119.954 1.890 RESID 20 (A): HA 4.161 4.161 4.656 -0.495 RESID 20 (A): CA 52.099 52.099 53.418 -1.319 RESID 20 (A): CB 15.068 15.068 19.674 -4.606 RESID 20 (A): H 8.101 8.101 7.751 0.350 RESID 21 (V): N 117.623 117.623 117.865 -0.242 RESID 21 (V): HA 3.632 3.632 4.003 -0.371 RESID 21 (V): CA 63.618 63.618 64.284 -0.666 RESID 21 (V): CB 28.548 28.548 32.370 -3.822 RESID 21 (V): H 8.313 8.313 7.969 0.344 RESID 22 (L): N 122.709 122.709 119.339 3.370 RESID 22 (L): HA 4.074 4.074 4.138 -0.064 RESID 22 (L): CA 55.019 55.019 56.304 -1.285 RESID 22 (L): CB 38.302 38.302 42.002 -3.700 RESID 22 (L): H 8.346 8.346 7.476 0.870 RESID 23 (E): N 119.283 119.283 119.242 0.041 RESID 23 (E): HA 4.124 4.124 4.044 0.080 RESID 23 (E): CA 55.981 55.981 58.981 -3.000 RESID 23 (E): CB 26.182 26.182 29.109 -2.927 RESID 23 (E): H 8.069 8.069 8.130 -0.061 RESID 24 (L): N 120.064 120.064 116.189 3.875 RESID 24 (L): HA 3.980 3.980 4.167 -0.187 RESID 24 (L): CA 55.463 55.463 57.072 -1.609 RESID 24 (L): CB 38.323 38.323 41.234 -2.912 RESID 24 (L): H 7.609 7.609 7.508 0.101 RESID 25 (K): N 116.908 116.908 119.672 -2.764 RESID 25 (K): HA 3.818 3.818 3.945 -0.127 RESID 25 (K): CA 56.786 56.786 59.928 -3.142 RESID 25 (K): CB 28.943 28.943 31.607 -2.663 RESID 25 (K): H 7.857 7.857 7.680 0.177 RESID 26 (N): N 116.447 116.447 117.073 -0.626 RESID 26 (N): HA 4.536 4.536 4.579 -0.043 RESID 26 (N): CA 52.176 52.176 55.523 -3.347 RESID 26 (N): CB 35.530 35.530 38.589 -3.059 RESID 26 (N): H 7.961 7.961 7.944 0.017 RESID 27 (E): N 118.235 118.235 119.459 -1.224 RESID 27 (E): HA 4.380 4.380 4.210 0.170 RESID 27 (E): CA 54.473 54.473 57.636 -3.163 RESID 27 (E): CB 26.635 26.635 28.942 -2.307 RESID 27 (E): H 8.197 8.197 7.705 0.492 RESID 28 (L): N 119.309 119.309 120.793 -1.484 RESID 28 (L): HA 3.983 3.983 4.211 -0.228 RESID 28 (L): CA 55.210 55.210 58.040 -2.830 RESID 28 (L): CB 38.680 38.680 41.887 -3.207 RESID 28 (L): H 8.056 8.056 7.574 0.482 RESID 29 (S): N 111.270 111.270 110.034 1.236 RESID 29 (S): HA 4.258 4.258 4.551 -0.293 RESID 29 (S): CA 57.830 57.830 58.154 -0.324 RESID 29 (S): CB 60.019 60.019 63.139 -3.120 RESID 29 (S): H 8.075 8.075 7.692 0.383 RESID 30 (Q): N 117.929 117.929 120.798 -2.869 RESID 30 (Q): HA 4.539 4.539 4.562 -0.023 RESID 30 (Q): CA 52.480 52.480 56.673 -4.193 RESID 30 (Q): CB 27.102 27.102 31.293 -4.191 RESID 30 (Q): H 7.795 7.795 8.083 -0.288 RESID 31 (L): N 122.454 122.454 119.604 2.850 RESID 31 (L): HA 4.664 4.664 5.010 -0.346 RESID 31 (L): CA 50.165 50.165 51.721 -1.556 RESID 31 (L): CB 38.701 38.701 41.276 -2.575 RESID 31 (L): H 7.644 7.644 8.000 -0.355 RESID 32 (P): HA 4.862 4.862 4.767 0.095 RESID 32 (P): CA 58.335 58.335 61.502 -3.167 RESID 32 (P): CB 27.508 27.508 31.379 -3.871 RESID 33 (P): HA 4.500 4.500 4.272 0.228 RESID 33 (P): CA 59.699 59.699 65.316 -5.617 RESID 33 (P): CB 28.911 28.911 31.894 -2.983 RESID 34 (E): N 116.183 116.183 117.447 -1.264 RESID 34 (E): HA 4.029 4.029 4.081 -0.052 RESID 34 (E): CA 55.817 55.817 59.241 -3.424 RESID 34 (E): CB 25.254 25.254 28.960 -3.706 RESID 34 (E): H 9.120 9.120 8.868 0.252 RESID 35 (G): N 107.066 107.066 105.726 1.340 RESID 35 (G): CA 42.921 42.921 45.871 -2.950 RESID 35 (G): H 8.314 8.314 7.810 0.504 RESID 36 (Y): N 119.346 119.346 122.768 -3.422 RESID 36 (Y): HA 4.303 4.303 4.183 0.120 RESID 36 (Y): CA 55.672 55.672 61.448 -5.776 RESID 36 (Y): CB 34.367 34.367 38.491 -4.124 RESID 36 (Y): H 7.781 7.781 7.559 0.222 RESID 37 (V): N 116.348 116.348 117.822 -1.474 RESID 37 (V): HA 3.827 3.827 3.926 -0.099 RESID 37 (V): CA 62.520 62.520 65.375 -2.855 RESID 37 (V): CB 28.643 28.643 32.008 -3.365 RESID 37 (V): H 7.378 7.378 7.665 -0.287 RESID 38 (V): N 119.494 119.494 116.624 2.870 RESID 38 (V): HA 3.666 3.666 4.055 -0.389 RESID 38 (V): CA 62.989 62.989 63.521 -0.532 RESID 38 (V): CB 28.817 28.817 31.905 -3.088 RESID 38 (V): H 7.200 7.200 7.646 -0.446 RESID 39 (V): N 117.094 117.094 120.544 -3.450 RESID 39 (V): HA 3.965 3.965 3.822 0.143 RESID 39 (V): CA 62.333 62.333 66.226 -3.893 RESID 39 (V): CB 28.518 28.518 31.920 -3.402 RESID 39 (V): H 7.163 7.163 7.134 0.029 RESID 40 (V): N 119.702 119.702 119.978 -0.276 RESID 40 (V): HA 3.534 3.534 3.616 -0.082 RESID 40 (V): CA 63.920 63.920 65.697 -1.776 RESID 40 (V): CB 28.382 28.382 30.689 -2.307 RESID 40 (V): H 7.949 7.949 8.299 -0.350 RESID 41 (K): N 122.322 122.322 120.168 2.154 RESID 41 (K): HA 4.047 4.047 4.014 0.033 RESID 41 (K): CA 56.827 56.827 60.304 -3.477 RESID 41 (K): CB 29.100 29.100 32.119 -3.019 RESID 41 (K): H 8.244 8.244 8.334 -0.090 RESID 42 (N): N 118.585 118.585 115.958 2.627 RESID 42 (N): HA 4.574 4.574 4.550 0.024 RESID 42 (N): CA 53.248 53.248 55.599 -2.352 RESID 42 (N): CB 34.435 34.435 37.840 -3.405 RESID 42 (N): H 7.982 7.982 7.851 0.131 RESID 43 (V): N 122.328 122.328 116.940 5.388 RESID 43 (V): HA 3.524 3.524 4.096 -0.572 RESID 43 (V): CA 64.049 64.049 64.305 -0.256 RESID 43 (V): CB 28.236 28.236 32.046 -3.810 RESID 43 (V): H 8.213 8.213 7.510 0.703 RESID 44 (G): N 106.414 106.414 107.054 -0.640 RESID 44 (G): CA 44.807 44.807 45.891 -1.084 RESID 44 (G): H 8.349 8.349 7.756 0.593 RESID 45 (L): N 123.430 123.430 120.540 2.890 RESID 45 (L): HA 4.131 4.131 4.316 -0.185 RESID 45 (L): CA 54.728 54.728 56.553 -1.825 RESID 45 (L): CB 38.718 38.718 42.190 -3.472 RESID 45 (L): H 8.203 8.203 8.181 0.022 RESID 46 (T): N 117.096 117.096 113.785 3.311 RESID 46 (T): HA 3.862 3.862 4.031 -0.169 RESID 46 (T): CA 63.646 63.646 66.086 -2.440 RESID 46 (T): CB 65.380 65.380 69.016 -3.636 RESID 46 (T): H 8.098 8.098 7.931 0.167 RESID 47 (L): N 123.627 123.627 118.335 5.292 RESID 47 (L): HA 4.059 4.059 4.051 0.008 RESID 47 (L): CA 55.041 55.041 58.246 -3.205 RESID 47 (L): CB 38.072 38.072 40.500 -2.428 RESID 47 (L): H 8.665 8.665 7.976 0.689 RESID 48 (R): N 119.322 119.322 114.819 4.503 RESID 48 (R): HA 3.937 3.937 4.129 -0.192 RESID 48 (R): CA 56.798 56.798 58.227 -1.429 RESID 48 (R): CB 26.781 26.781 29.878 -3.097 RESID 48 (R): H 8.123 8.123 7.770 0.353 RESID 49 (K): N 120.295 120.295 119.043 1.252 RESID 49 (K): HA 4.049 4.049 4.313 -0.264 RESID 49 (K): CA 56.712 56.712 57.922 -1.210 RESID 49 (K): CB 29.249 29.249 33.564 -4.315 RESID 49 (K): H 7.685 7.685 7.655 0.030 RESID 50 (L): N 121.345 121.345 116.758 4.587 RESID 50 (L): HA 4.074 4.074 4.609 -0.535 RESID 50 (L): CA 55.024 55.024 56.432 -1.408 RESID 50 (L): CB 38.309 38.309 42.266 -3.957 RESID 50 (L): H 8.157 8.157 7.743 0.414 RESID 51 (I): N 120.276 120.276 121.796 -1.520 RESID 51 (I): HA 3.418 3.418 3.672 -0.254 RESID 51 (I): CA 61.865 61.865 65.701 -3.836 RESID 51 (I): CB 33.184 33.184 37.210 -4.026 RESID 51 (I): H 8.981 8.981 8.422 0.559 RESID 52 (G): N 106.021 106.021 105.030 0.991 RESID 52 (G): CA 44.625 44.625 46.509 -1.884 RESID 52 (G): H 8.136 8.136 8.692 -0.556 RESID 53 (S): N 116.896 116.896 116.258 0.638 RESID 53 (S): HA 4.348 4.348 4.501 -0.153 RESID 53 (S): CA 58.386 58.386 60.422 -2.036 RESID 53 (S): CB 59.840 59.840 63.755 -3.914 RESID 53 (S): H 8.113 8.113 8.154 -0.041 RESID 54 (V): N 123.810 123.810 119.504 4.306 RESID 54 (V): HA 3.622 3.622 4.122 -0.500 RESID 54 (V): CA 63.551 63.551 63.097 0.454 RESID 54 (V): CB 28.573 28.573 32.404 -3.831 RESID 54 (V): H 7.789 7.789 7.174 0.615 RESID 55 (D): N 122.514 122.514 120.343 2.171 RESID 55 (D): HA 4.433 4.433 4.368 0.065 RESID 55 (D): CA 55.059 55.059 57.924 -2.865 RESID 55 (D): CB 36.787 36.787 40.878 -4.091 RESID 55 (D): H 8.626 8.626 8.617 0.009 RESID 56 (D): N 116.790 116.790 119.142 -2.352 RESID 56 (D): HA 4.374 4.374 4.507 -0.133 RESID 56 (D): CA 53.527 53.527 56.097 -2.570 RESID 56 (D): CB 37.783 37.783 40.549 -2.766 RESID 56 (D): H 7.736 7.736 7.848 -0.112 RESID 57 (L): N 118.956 118.956 119.905 -0.949 RESID 57 (L): HA 4.363 4.363 4.528 -0.165 RESID 57 (L): CA 52.545 52.545 53.737 -1.192 RESID 57 (L): CB 40.602 40.602 42.138 -1.536 RESID 57 (L): H 7.358 7.358 7.775 -0.417 RESID 58 (L): N 119.411 119.411 123.704 -4.293 RESID 58 (L): HA 3.890 3.890 4.153 -0.263 RESID 58 (L): CA 57.257 57.257 60.544 -3.287 RESID 58 (L): CB 37.501 37.501 38.843 -1.341 RESID 58 (L): H 7.842 7.842 7.434 0.408 RESID 59 (P): HA 4.330 4.330 4.395 -0.065 RESID 59 (P): CA 62.566 62.566 64.119 -1.553 RESID 59 (P): CB 28.343 28.343 31.085 -2.742 RESID 60 (S): N 110.513 110.513 113.649 -3.136 RESID 60 (S): HA 4.350 4.350 4.485 -0.135 RESID 60 (S): CA 58.446 58.446 59.342 -0.896 RESID 60 (S): CB 61.153 61.153 64.366 -3.213 RESID 60 (S): H 8.117 8.117 8.085 0.032 RESID 61 (L): N 122.023 122.023 117.752 4.271 RESID 61 (L): HA 4.683 4.683 4.945 -0.262 RESID 61 (L): CA 49.389 49.389 51.675 -2.285 RESID 61 (L): CB 37.633 37.633 42.509 -4.876 RESID 61 (L): H 7.802 7.802 7.327 0.475 RESID 62 (P): HA 4.008 4.008 4.664 -0.656 RESID 62 (P): CA 61.194 61.194 62.282 -1.087 RESID 62 (P): CB 28.385 28.385 32.733 -4.348 RESID 63 (S): HA 4.416 4.416 4.081 0.335 RESID 63 (S): CA 56.891 56.891 62.596 -5.705 RESID 63 (S): CB 59.896 59.896 62.598 -2.702 RESID 63 (S): H 7.985 7.985 8.745 -0.760 RESID 64 (S): N 115.279 115.279 115.641 -0.362 RESID 64 (S): HA 4.255 4.255 4.263 -0.008 RESID 64 (S): CA 57.906 57.906 60.690 -2.784 RESID 64 (S): CB 59.627 59.627 63.012 -3.385 RESID 64 (S): H 8.550 8.550 8.382 0.168 RESID 65 (S): N 117.829 117.829 114.326 3.503 RESID 65 (S): HA 4.541 4.541 4.648 -0.107 RESID 65 (S): CA 57.789 57.789 59.366 -1.577 RESID 65 (S): CB 61.171 61.171 64.342 -3.171 RESID 65 (S): H 7.510 7.510 8.044 -0.534 RESID 66 (R): N 120.276 120.276 124.180 -3.904 RESID 66 (R): HA 3.742 3.742 4.072 -0.330 RESID 66 (R): CA 57.510 57.510 59.613 -2.103 RESID 66 (R): CB 26.890 26.890 30.034 -3.144 RESID 66 (R): H 7.804 7.804 7.708 0.096 RESID 67 (T): N 113.506 113.506 113.663 -0.157 RESID 67 (T): HA 3.974 3.974 4.016 -0.042 RESID 67 (T): CA 63.482 63.482 66.021 -2.539 RESID 67 (T): CB 65.385 65.385 67.947 -2.562 RESID 67 (T): H 7.995 7.995 7.810 0.185 RESID 68 (E): N 122.251 122.251 120.145 2.106 RESID 68 (E): HA 4.121 4.121 4.102 0.019 RESID 68 (E): CA 56.197 56.197 58.778 -2.581 RESID 68 (E): CB 26.520 26.520 29.123 -2.603 RESID 68 (E): H 7.907 7.907 7.905 0.002 RESID 69 (I): N 121.022 121.022 121.227 -0.205 RESID 69 (I): HA 3.493 3.493 3.717 -0.224 RESID 69 (I): CA 62.668 62.668 66.036 -3.368 RESID 69 (I): CB 34.837 34.837 38.132 -3.295 RESID 69 (I): H 7.907 7.907 8.544 -0.637 RESID 70 (E): N 120.946 120.946 119.603 1.343 RESID 70 (E): HA 4.498 4.498 4.011 0.487 RESID 70 (E): CA 56.082 56.082 59.469 -3.387 RESID 70 (E): CB 26.601 26.601 29.457 -2.856 RESID 70 (E): H 8.932 8.932 8.447 0.485 RESID 71 (G): N 106.288 106.288 104.486 1.802 RESID 71 (G): CA 44.197 44.197 45.542 -1.345 RESID 71 (G): H 8.049 8.049 7.578 0.471 RESID 72 (T): N 119.521 119.521 118.349 1.172 RESID 72 (T): HA 4.106 4.106 4.346 -0.240 RESID 72 (T): CA 63.268 63.268 65.353 -2.085 RESID 72 (T): CB 65.029 65.029 69.569 -4.540 RESID 72 (T): H 7.943 7.943 7.778 0.165 RESID 73 (Q): N 122.305 122.305 119.296 3.009 RESID 73 (Q): HA 3.773 3.773 4.007 -0.234 RESID 73 (Q): CA 57.686 57.686 58.028 -0.342 RESID 73 (Q): CB 27.041 27.041 28.084 -1.043 RESID 73 (Q): H 8.472 8.472 8.660 -0.188 RESID 74 (K): N 117.470 117.470 118.073 -0.603 RESID 74 (K): HA 4.045 4.045 4.165 -0.120 RESID 74 (K): CA 56.876 56.876 58.603 -1.727 RESID 74 (K): CB 28.951 28.951 31.581 -2.630 RESID 74 (K): H 7.769 7.769 7.921 -0.152 RESID 75 (L): N 121.770 121.770 118.653 3.117 RESID 75 (L): HA 4.066 4.066 4.348 -0.282 RESID 75 (L): CA 54.945 54.945 56.956 -2.011 RESID 75 (L): CB 38.549 38.549 41.569 -3.020 RESID 75 (L): H 7.670 7.670 7.359 0.311 RESID 76 (L): N 118.590 118.590 120.820 -2.230 RESID 76 (L): HA 4.111 4.111 4.215 -0.104 RESID 76 (L): CA 55.200 55.200 57.668 -2.468 RESID 76 (L): CB 38.446 38.446 41.684 -3.239 RESID 76 (L): H 7.985 7.985 8.005 -0.020 RESID 77 (N): N 116.292 116.292 114.708 1.584 RESID 77 (N): HA 4.448 4.448 4.684 -0.236 RESID 77 (N): CA 53.609 53.609 54.550 -0.941 RESID 77 (N): CB 35.496 35.496 38.938 -3.442 RESID 77 (N): H 7.620 7.620 7.798 -0.178 RESID 78 (K): N 124.328 124.328 119.360 4.968 RESID 78 (K): HA 4.092 4.092 4.433 -0.341 RESID 78 (K): CA 56.706 56.706 57.583 -0.877 RESID 78 (K): CB 28.745 28.745 33.531 -4.786 RESID 78 (K): H 7.939 7.939 7.889 0.050 RESID 79 (D): N 120.664 120.664 119.713 0.951 RESID 79 (D): HA 4.333 4.333 4.472 -0.139 RESID 79 (D): CA 52.584 52.584 56.861 -4.277 RESID 79 (D): CB 35.446 35.446 40.692 -5.246 RESID 79 (D): H 9.135 9.135 7.945 1.190 RESID 80 (L): N 122.863 122.863 113.874 8.989 RESID 80 (L): HA 4.065 4.065 4.625 -0.560 RESID 80 (L): CA 55.030 55.030 55.657 -0.627 RESID 80 (L): CB 37.735 37.735 40.501 -2.766 RESID 80 (L): H 8.397 8.397 7.620 0.777 RESID 81 (A): N 121.604 121.604 122.618 -1.014 RESID 81 (A): HA 4.027 4.027 4.059 -0.032 RESID 81 (A): CA 52.448 52.448 55.139 -2.692 RESID 81 (A): CB 14.402 14.402 18.142 -3.740 RESID 81 (A): H 7.730 7.730 8.279 -0.549 RESID 82 (E): N 118.196 118.196 116.882 1.314 RESID 82 (E): HA 4.289 4.289 4.279 0.010 RESID 82 (E): CA 55.821 55.821 58.380 -2.558 RESID 82 (E): CB 26.299 26.299 29.854 -3.555 RESID 82 (E): H 8.223 8.223 7.947 0.276 RESID 83 (L): N 121.033 121.033 122.099 -1.066 RESID 83 (L): HA 3.955 3.955 4.216 -0.261 RESID 83 (L): CA 55.624 55.624 57.619 -1.995 RESID 83 (L): CB 38.483 38.483 41.884 -3.401 RESID 83 (L): H 7.905 7.905 7.745 0.160 RESID 84 (I): N 119.483 119.483 117.913 1.570 RESID 84 (I): HA 3.560 3.560 3.764 -0.204 RESID 84 (I): CA 62.834 62.834 65.057 -2.223 RESID 84 (I): CB 34.702 34.702 37.650 -2.948 RESID 84 (I): H 8.534 8.534 8.322 0.212 RESID 85 (N): N 118.591 118.591 117.800 0.791 RESID 85 (N): HA 4.454 4.454 4.531 -0.077 RESID 85 (N): CA 53.765 53.765 55.702 -1.937 RESID 85 (N): CB 35.462 35.462 38.514 -3.052 RESID 85 (N): H 8.154 8.154 7.864 0.290 RESID 86 (K): N 117.823 117.823 120.045 -2.222 RESID 86 (K): HA 4.097 4.097 4.251 -0.154 RESID 86 (K): CA 54.888 54.888 58.379 -3.490 RESID 86 (K): CB 28.268 28.268 32.787 -4.519 RESID 86 (K): H 8.533 8.533 7.895 0.638 RESID 87 (M): N 122.900 122.900 116.998 5.902 RESID 87 (M): HA 4.386 4.386 4.277 0.109 RESID 87 (M): CA 56.165 56.165 58.737 -2.572 RESID 87 (M): CB 29.519 29.519 32.752 -3.233 RESID 87 (M): H 8.739 8.739 7.666 1.073 RESID 88 (R): N 119.722 119.722 118.583 1.139 RESID 88 (R): HA 4.119 4.119 4.215 -0.096 RESID 88 (R): CA 56.287 56.287 58.355 -2.067 RESID 88 (R): CB 26.511 26.511 29.892 -3.381 RESID 88 (R): H 8.291 8.291 7.719 0.572 RESID 89 (L): N 119.699 119.699 118.878 0.821 RESID 89 (L): HA 4.072 4.072 4.517 -0.445 RESID 89 (L): CA 54.821 54.821 55.640 -0.819 RESID 89 (L): CB 38.657 38.657 42.099 -3.442 RESID 89 (L): H 7.754 7.754 7.350 0.404 RESID 90 (A): N 122.323 122.323 121.318 1.005 RESID 90 (A): HA 4.035 4.035 4.194 -0.159 RESID 90 (A): CA 52.219 52.219 54.029 -1.810 RESID 90 (A): CB 14.806 14.806 19.482 -4.676 RESID 90 (A): H 8.146 8.146 7.919 0.227 RESID 91 (Q): N 116.848 116.848 117.605 -0.757 RESID 91 (Q): HA 3.996 3.996 3.961 0.035 RESID 91 (Q): CA 55.339 55.339 57.099 -1.760 RESID 91 (Q): CB 26.112 26.112 28.402 -2.290 RESID 91 (Q): H 8.235 8.235 7.587 0.648 RESID 92 (Q): N 118.019 118.019 119.435 -1.416 RESID 92 (Q): HA 4.135 4.135 4.164 -0.029 RESID 92 (Q): CA 54.773 54.773 56.121 -1.348 RESID 92 (Q): CB 26.012 26.012 29.231 -3.219 RESID 92 (Q): H 8.045 8.045 8.111 -0.066 RESID 93 (N): N 115.968 115.968 122.585 -6.617 RESID 93 (N): HA 4.807 4.807 4.550 0.257 RESID 93 (N): CA 50.779 50.779 53.270 -2.491 RESID 93 (N): CB 35.656 35.656 37.478 -1.823 RESID 93 (N): H 7.823 7.823 8.646 -0.823 RESID 94 (A): N 123.239 123.239 125.305 -2.066 RESID 94 (A): HA 4.288 4.288 4.343 -0.055 RESID 94 (A): CA 51.725 51.725 51.953 -0.228 RESID 94 (A): CB 16.092 16.092 19.779 -3.687 RESID 94 (A): H 7.645 7.645 7.921 -0.276 RESID 95 (V): N 111.959 111.959 118.570 -6.611 RESID 95 (V): HA 4.453 4.453 4.345 0.108 RESID 95 (V): CA 58.251 58.251 62.528 -4.277 RESID 95 (V): CB 28.512 28.512 30.582 -2.070 RESID 95 (V): H 7.891 7.891 8.278 -0.387 RESID 96 (T): N 113.698 113.698 114.659 -0.961 RESID 96 (T): HA 4.631 4.631 4.484 0.147 RESID 96 (T): CA 58.630 58.630 61.546 -2.916 RESID 96 (T): CB 68.174 68.174 70.092 -1.918 RESID 96 (T): H 7.773 7.773 7.302 0.471 RESID 98 (L): N 122.520 122.520 121.513 1.007 RESID 98 (L): HA 4.509 4.509 4.586 -0.077 RESID 98 (L): CA 51.924 51.924 55.501 -3.577 RESID 98 (L): CB 39.400 39.400 43.365 -3.965 RESID 98 (L): H 7.929 7.929 7.534 0.396 RESID 99 (S): N 116.908 116.908 116.199 0.709 RESID 99 (S): HA 4.063 4.063 3.975 0.088 RESID 99 (S): CA 57.959 57.959 61.730 -3.771 RESID 99 (S): CB 60.553 60.553 62.823 -2.270 RESID 99 (S): H 7.890 7.890 8.103 -0.213 RESID 100 (E): N 120.438 120.438 119.910 0.528 RESID 100 (E): HA 4.048 4.048 3.959 0.089 RESID 100 (E): CA 56.661 56.661 58.816 -2.155 RESID 100 (E): CB 26.074 26.074 28.757 -2.683 RESID 100 (E): H 8.483 8.483 8.464 0.019 RESID 101 (E): N 121.245 121.245 120.117 1.128 RESID 101 (E): HA 4.118 4.118 4.134 -0.016 RESID 101 (E): CA 56.036 56.036 58.319 -2.283 RESID 101 (E): CB 26.068 26.068 29.755 -3.687 RESID 101 (E): H 8.265 8.265 7.898 0.367 RESID 102 (A): N 121.752 121.752 120.728 1.024 RESID 102 (A): HA 4.090 4.090 4.225 -0.135 RESID 102 (A): CA 52.069 52.069 53.804 -1.735 RESID 102 (A): CB 15.195 15.195 18.297 -3.102 RESID 102 (A): H 8.299 8.299 7.547 0.752 RESID 103 (K): N 119.164 119.164 118.836 0.328 RESID 103 (K): HA 3.776 3.776 4.120 -0.344 RESID 103 (K): CA 57.444 57.444 58.618 -1.174 RESID 103 (K): CB 29.058 29.058 32.770 -3.712 RESID 103 (K): H 8.162 8.162 7.634 0.528 RESID 104 (R): N 119.658 119.658 116.768 2.890 RESID 104 (R): HA 3.938 3.938 4.287 -0.349 RESID 104 (R): CA 56.860 56.860 58.304 -1.444 RESID 104 (R): CB 26.574 26.574 29.769 -3.195 RESID 104 (R): H 8.124 8.124 7.580 0.544 RESID 105 (Q): N 118.041 118.041 118.785 -0.744 RESID 105 (Q): HA 4.119 4.119 4.210 -0.091 RESID 105 (Q): CA 56.087 56.087 58.121 -2.034 RESID 105 (Q): CB 25.114 25.114 28.381 -3.267 RESID 105 (Q): H 8.239 8.239 7.740 0.499 RESID 106 (M): N 120.652 120.652 115.785 4.867 RESID 106 (M): HA 3.874 3.874 4.396 -0.522 RESID 106 (M): CA 56.806 56.806 58.443 -1.637 RESID 106 (M): CB 29.684 29.684 32.169 -2.486 RESID 106 (M): H 8.018 8.018 7.520 0.498 RESID 107 (L): N 121.392 121.392 120.325 1.067 RESID 107 (L): HA 3.975 3.975 4.376 -0.401 RESID 107 (L): CA 55.240 55.240 57.421 -2.181 RESID 107 (L): CB 37.729 37.729 42.017 -4.288 RESID 107 (L): H 8.347 8.347 7.784 0.563 RESID 108 (T): N 118.592 118.592 115.170 3.422 RESID 108 (T): HA 4.001 4.001 4.118 -0.117 RESID 108 (T): CA 63.629 63.629 66.219 -2.590 RESID 108 (T): CB 65.560 65.560 68.562 -3.002 RESID 108 (T): H 8.554 8.554 7.591 0.963 RESID 109 (A): N 123.471 123.471 121.653 1.818 RESID 109 (A): HA 4.248 4.248 4.433 -0.185 RESID 109 (A): CA 51.865 51.865 53.790 -1.925 RESID 109 (A): CB 15.003 15.003 18.726 -3.723 RESID 109 (A): H 7.931 7.931 7.332 0.599 RESID 110 (S): N 116.087 116.087 115.521 0.566 RESID 110 (S): HA 4.048 4.048 4.076 -0.028 RESID 110 (S): CA 59.406 59.406 61.772 -2.366 RESID 110 (S): CB 59.468 59.468 62.766 -3.298 RESID 110 (S): H 8.362 8.362 7.625 0.737 RESID 111 (H): N 123.445 123.445 121.115 2.330 RESID 111 (H): HA 4.256 4.256 4.194 0.062 RESID 111 (H): CA 57.122 57.122 58.732 -1.610 RESID 111 (H): CB 26.863 26.863 29.896 -3.033 RESID 111 (H): H 8.022 8.022 7.806 0.216 RESID 112 (T): N 115.601 115.601 115.618 -0.017 RESID 112 (T): HA 3.674 3.674 3.969 -0.295 RESID 112 (T): CA 63.525 63.525 66.654 -3.129 RESID 112 (T): CB 66.081 66.081 68.284 -2.203 RESID 112 (T): H 8.185 8.185 7.537 0.648 RESID 113 (L): N 119.695 119.695 119.221 0.474 RESID 113 (L): HA 4.258 4.258 4.435 -0.177 RESID 113 (L): CA 55.454 55.454 57.113 -1.659 RESID 113 (L): CB 39.351 39.351 41.895 -2.544 RESID 113 (L): H 7.129 7.129 8.042 -0.913 RESID 114 (A): N 119.562 119.562 121.232 -1.670 RESID 114 (A): HA 3.835 3.835 4.259 -0.424 RESID 114 (A): CA 52.446 52.446 54.279 -1.833 RESID 114 (A): CB 15.110 15.110 19.458 -4.348 RESID 114 (A): H 7.474 7.474 7.880 -0.406 RESID 115 (V): N 120.076 120.076 118.401 1.675 RESID 115 (V): HA 3.420 3.420 3.631 -0.211 RESID 115 (V): CA 63.466 63.466 65.390 -1.924 RESID 115 (V): CB 28.592 28.592 31.003 -2.411 RESID 115 (V): H 8.088 8.088 8.613 -0.525 RESID 116 (D): N 120.644 120.644 118.721 1.923 RESID 116 (D): HA 4.535 4.535 4.452 0.083 RESID 116 (D): CA 54.112 54.112 56.797 -2.685 RESID 116 (D): CB 35.328 35.328 40.719 -5.391 RESID 116 (D): H 8.538 8.538 7.722 0.816 RESID 117 (A): N 124.024 124.024 122.380 1.644 RESID 117 (A): HA 3.957 3.957 4.142 -0.185 RESID 117 (A): CA 52.394 52.394 54.809 -2.415 RESID 117 (A): CB 15.116 15.116 18.411 -3.295 RESID 117 (A): H 8.441 8.441 7.542 0.899 RESID 118 (K): N 118.777 118.777 118.495 0.282 RESID 118 (K): HA 3.932 3.932 4.133 -0.201 RESID 118 (K): CA 56.394 56.394 58.699 -2.305 RESID 118 (K): CB 28.451 28.451 32.102 -3.651 RESID 118 (K): H 7.633 7.633 7.892 -0.259 RESID 119 (N): N 119.142 119.142 118.225 0.917 RESID 119 (N): HA 4.533 4.533 4.509 0.024 RESID 119 (N): CA 52.995 52.995 55.321 -2.325 RESID 119 (N): CB 34.084 34.084 38.047 -3.963 RESID 119 (N): H 8.224 8.224 7.628 0.596 RESID 120 (L): N 123.090 123.090 121.503 1.587 RESID 120 (L): HA 4.117 4.117 4.242 -0.125 RESID 120 (L): CA 55.325 55.325 57.228 -1.903 RESID 120 (L): CB 37.463 37.463 42.079 -4.616 RESID 120 (L): H 8.112 8.112 7.784 0.328 RESID 121 (L): N 120.452 120.452 119.996 0.456 RESID 121 (L): HA 3.835 3.835 3.935 -0.100 RESID 121 (L): CA 55.202 55.202 58.009 -2.807 RESID 121 (L): CB 38.602 38.602 41.697 -3.095 RESID 121 (L): H 7.838 7.838 7.718 0.120 RESID 122 (D): N 117.456 117.456 117.906 -0.450 RESID 122 (D): HA 4.371 4.371 4.562 -0.191 RESID 122 (D): CA 54.605 54.605 56.489 -1.884 RESID 122 (D): CB 37.188 37.188 41.222 -4.034 RESID 122 (D): H 8.255 8.255 7.692 0.563 RESID 123 (A): N 122.347 122.347 123.163 -0.816 RESID 123 (A): HA 4.172 4.172 4.103 0.069 RESID 123 (A): CA 52.081 52.081 55.203 -3.123 RESID 123 (A): CB 15.170 15.170 18.707 -3.537 RESID 123 (A): H 7.954 7.954 7.315 0.639 RESID 124 (V): N 121.576 121.576 118.334 3.242 RESID 124 (V): HA 3.512 3.512 3.764 -0.252 RESID 124 (V): CA 64.113 64.113 64.881 -0.768 RESID 124 (V): CB 28.266 28.266 31.198 -2.933 RESID 124 (V): H 8.626 8.626 8.573 0.053 RESID 125 (D): N 121.207 121.207 120.435 0.772 RESID 125 (D): HA 4.315 4.315 4.190 0.125 RESID 125 (D): CA 54.782 54.782 57.743 -2.961 RESID 125 (D): CB 36.847 36.847 40.760 -3.913 RESID 125 (D): H 9.157 9.157 7.781 1.376 RESID 126 (Q): N 117.824 117.824 118.015 -0.191 RESID 126 (Q): HA 4.059 4.059 4.019 0.040 RESID 126 (Q): CA 55.444 55.444 58.374 -2.930 RESID 126 (Q): CB 25.930 25.930 28.398 -2.468 RESID 126 (Q): H 8.124 8.124 7.596 0.528 RESID 127 (A): N 122.709 122.709 123.628 -0.919 RESID 127 (A): HA 4.160 4.160 4.019 0.141 RESID 127 (A): CA 52.033 52.033 55.146 -3.113 RESID 127 (A): CB 17.106 17.106 18.311 -1.205 RESID 127 (A): H 7.950 7.950 7.496 0.454 RESID 128 (K): N 117.083 117.083 116.872 0.211 RESID 128 (K): HA 3.823 3.823 4.094 -0.271 RESID 128 (K): CA 56.968 56.968 59.023 -2.055 RESID 128 (K): CB 29.792 29.792 32.553 -2.761 RESID 128 (K): H 8.412 8.412 7.996 0.416 RESID 129 (V): N 119.512 119.512 117.848 1.664 RESID 129 (V): HA 3.763 3.763 3.879 -0.116 RESID 129 (V): CA 63.073 63.073 65.537 -2.464 RESID 129 (V): CB 28.644 28.644 32.555 -3.911 RESID 129 (V): H 7.685 7.685 7.270 0.415 RESID 130 (L): N 120.658 120.658 120.469 0.189 RESID 130 (L): HA 4.101 4.101 4.141 -0.040 RESID 130 (L): CA 54.457 54.457 56.594 -2.138 RESID 130 (L): CB 38.802 38.802 41.441 -2.639 RESID 130 (L): H 7.795 7.795 8.421 -0.626 RESID 131 (A): N 120.271 120.271 121.840 -1.569 RESID 131 (A): HA 4.237 4.237 4.059 0.178 RESID 131 (A): CA 50.207 50.207 54.819 -4.612 RESID 131 (A): CB 16.125 16.125 18.275 -2.150 RESID 131 (A): H 8.018 8.018 8.377 -0.359 RESID 132 (N): N 115.024 115.024 116.261 -1.237 RESID 132 (N): HA 4.612 4.612 4.365 0.247 RESID 132 (N): CA 51.078 51.078 56.141 -5.062 RESID 132 (N): CB 35.462 35.462 38.465 -3.003 RESID 132 (N): H 7.831 7.831 7.653 0.178 RESID 133 (L): N 119.337 119.337 115.953 3.384 RESID 133 (L): HA 4.341 4.341 4.213 0.128 RESID 133 (L): CA 52.302 52.302 56.305 -4.003 RESID 133 (L): CB 39.555 39.555 41.860 -2.305 RESID 133 (L): H 7.927 7.927 7.546 0.381 RESID 134 (A): N 123.399 123.399 120.761 2.638 RESID 134 (A): HA 4.318 4.318 4.459 -0.141 RESID 134 (A): CA 49.341 49.341 51.456 -2.115 RESID 134 (A): CB 16.455 16.455 20.047 -3.592 RESID 134 (A): H 7.798 7.798 7.325 0.473 N HA C CA CB H RESID 3 (L): 5.283 -0.205 ----- -2.300 -2.750 -0.290 RESID 4 (D): -1.734 -0.255 ----- -3.298 -3.003 0.212 RESID 5 (R): -1.323 -0.332 ----- -3.138 -6.036 0.000 RESID 6 (T): 1.628 -0.736 ----- 1.627 -4.731 -0.036 RESID 7 (D): 1.008 0.159 ----- -4.007 -2.426 0.017 RESID 8 (D): 2.302 -0.070 ----- -3.099 -0.722 -0.890 RESID 9 (L): 2.746 -0.300 ----- -2.835 -3.678 0.650 RESID 10 (V): 0.086 -0.172 ----- -1.993 -3.421 -0.379 RESID 11 (Y): 1.135 -0.499 ----- -1.310 -2.373 -0.398 RESID 12 (L): 1.044 0.026 ----- -1.118 -2.789 1.093 RESID 13 (N): 1.291 -0.208 ----- -2.118 -4.022 0.685 RESID 14 (V): 2.802 -0.414 ----- 0.423 -4.290 1.081 RESID 15 (M): -2.400 0.031 ----- -4.541 -3.194 0.897 RESID 16 (E): 3.956 -0.041 ----- -1.854 -3.017 -0.238 RESID 17 (L): 3.033 -0.122 ----- -1.487 -4.294 0.772 RESID 18 (V): 1.643 -0.315 ----- -1.956 -2.473 0.844 RESID 19 (R): -0.251 -0.295 ----- -0.361 -2.932 0.050 RESID 20 (A): 1.890 -0.495 ----- -1.319 -4.606 0.350 RESID 21 (V): -0.242 -0.371 ----- -0.666 -3.822 0.344 RESID 22 (L): 3.370 -0.064 ----- -1.285 -3.700 0.870 RESID 23 (E): 0.041 0.080 ----- -3.000 -2.927 -0.061 RESID 24 (L): 3.875 -0.187 ----- -1.609 -2.912 0.101 RESID 25 (K): -2.764 -0.127 ----- -3.142 -2.663 0.177 RESID 26 (N): -0.626 -0.043 ----- -3.347 -3.059 0.017 RESID 27 (E): -1.224 0.170 ----- -3.163 -2.307 0.492 RESID 28 (L): -1.484 -0.228 ----- -2.830 -3.207 0.482 RESID 29 (S): 1.236 -0.293 ----- -0.324 -3.120 0.383 RESID 30 (Q): -2.869 -0.023 ----- -4.193 -4.191 -0.288 RESID 31 (L): 2.850 -0.346 ----- -1.556 -2.575 -0.355 RESID 32 (P): ----- 0.095 ----- -3.167 -3.871 ----- RESID 33 (P): ----- 0.228 ----- -5.617 -2.983 ----- RESID 34 (E): -1.264 -0.052 ----- -3.424 -3.706 0.252 RESID 35 (G): 1.340 ----- ----- -2.950 ----- 0.504 RESID 36 (Y): -3.422 0.120 ----- -5.776 -4.124 0.222 RESID 37 (V): -1.474 -0.099 ----- -2.855 -3.365 -0.287 RESID 38 (V): 2.870 -0.389 ----- -0.532 -3.088 -0.446 RESID 39 (V): -3.450 0.143 ----- -3.893 -3.402 0.029 RESID 40 (V): -0.276 -0.082 ----- -1.776 -2.307 -0.350 RESID 41 (K): 2.154 0.033 ----- -3.477 -3.019 -0.090 RESID 42 (N): 2.627 0.024 ----- -2.352 -3.405 0.131 RESID 43 (V): 5.388 -0.572 ----- -0.256 -3.810 0.703 RESID 44 (G): -0.640 ----- ----- -1.084 ----- 0.593 RESID 45 (L): 2.890 -0.185 ----- -1.825 -3.472 0.022 RESID 46 (T): 3.311 -0.169 ----- -2.440 -3.636 0.167 RESID 47 (L): 5.292 0.008 ----- -3.205 -2.428 0.689 RESID 48 (R): 4.503 -0.192 ----- -1.429 -3.097 0.353 RESID 49 (K): 1.252 -0.264 ----- -1.210 -4.315 0.030 RESID 50 (L): 4.587 -0.535 ----- -1.408 -3.957 0.414 RESID 51 (I): -1.520 -0.254 ----- -3.836 -4.026 0.559 RESID 52 (G): 0.991 ----- ----- -1.884 ----- -0.556 RESID 53 (S): 0.638 -0.153 ----- -2.036 -3.914 -0.041 RESID 54 (V): 4.306 -0.500 ----- 0.454 -3.831 0.615 RESID 55 (D): 2.171 0.065 ----- -2.865 -4.091 0.009 RESID 56 (D): -2.352 -0.133 ----- -2.570 -2.766 -0.112 RESID 57 (L): -0.949 -0.165 ----- -1.192 -1.536 -0.417 RESID 58 (L): -4.293 -0.263 ----- -3.287 -1.341 0.408 RESID 59 (P): ----- -0.065 ----- -1.553 -2.742 ----- RESID 60 (S): -3.136 -0.135 ----- -0.896 -3.213 0.032 RESID 61 (L): 4.271 -0.262 ----- -2.285 -4.876 0.475 RESID 62 (P): ----- -0.656 ----- -1.087 -4.348 ----- RESID 63 (S): ----- 0.335 ----- -5.705 -2.702 -0.760 RESID 64 (S): -0.362 -0.008 ----- -2.784 -3.385 0.168 RESID 65 (S): 3.503 -0.107 ----- -1.577 -3.171 -0.534 RESID 66 (R): -3.904 -0.330 ----- -2.103 -3.144 0.096 RESID 67 (T): -0.157 -0.042 ----- -2.539 -2.562 0.185 RESID 68 (E): 2.106 0.019 ----- -2.581 -2.603 0.002 RESID 69 (I): -0.205 -0.224 ----- -3.368 -3.295 -0.637 RESID 70 (E): 1.343 0.487 ----- -3.387 -2.856 0.485 RESID 71 (G): 1.802 ----- ----- -1.345 ----- 0.471 RESID 72 (T): 1.172 -0.240 ----- -2.085 -4.540 0.165 RESID 73 (Q): 3.009 -0.234 ----- -0.342 -1.043 -0.188 RESID 74 (K): -0.603 -0.120 ----- -1.727 -2.630 -0.152 RESID 75 (L): 3.117 -0.282 ----- -2.011 -3.020 0.311 RESID 76 (L): -2.230 -0.104 ----- -2.468 -3.239 -0.020 RESID 77 (N): 1.584 -0.236 ----- -0.941 -3.442 -0.178 RESID 78 (K): 4.968 -0.341 ----- -0.877 -4.786 0.050 RESID 79 (D): 0.951 -0.139 ----- -4.277 -5.246 1.190 RESID 80 (L): 8.989 -0.560 ----- -0.627 -2.766 0.777 RESID 81 (A): -1.014 -0.032 ----- -2.692 -3.740 -0.549 RESID 82 (E): 1.314 0.010 ----- -2.558 -3.555 0.276 RESID 83 (L): -1.066 -0.261 ----- -1.995 -3.401 0.160 RESID 84 (I): 1.570 -0.204 ----- -2.223 -2.948 0.212 RESID 85 (N): 0.791 -0.077 ----- -1.937 -3.052 0.290 RESID 86 (K): -2.222 -0.154 ----- -3.490 -4.519 0.638 RESID 87 (M): 5.902 0.109 ----- -2.572 -3.233 1.073 RESID 88 (R): 1.139 -0.096 ----- -2.067 -3.381 0.572 RESID 89 (L): 0.821 -0.445 ----- -0.819 -3.442 0.404 RESID 90 (A): 1.005 -0.159 ----- -1.810 -4.676 0.227 RESID 91 (Q): -0.757 0.035 ----- -1.760 -2.290 0.648 RESID 92 (Q): -1.416 -0.029 ----- -1.348 -3.219 -0.066 RESID 93 (N): -6.617 0.257 ----- -2.491 -1.823 -0.823 RESID 94 (A): -2.066 -0.055 ----- -0.228 -3.687 -0.276 RESID 95 (V): -6.611 0.108 ----- -4.277 -2.070 -0.387 RESID 96 (T): -0.961 0.147 ----- -2.916 -1.918 0.471 RESID 98 (L): 1.007 -0.077 ----- -3.577 -3.965 0.396 RESID 99 (S): 0.709 0.088 ----- -3.771 -2.270 -0.213 RESID 100 (E): 0.528 0.089 ----- -2.155 -2.683 0.019 RESID 101 (E): 1.128 -0.016 ----- -2.283 -3.687 0.367 RESID 102 (A): 1.024 -0.135 ----- -1.735 -3.102 0.752 RESID 103 (K): 0.328 -0.344 ----- -1.174 -3.712 0.528 RESID 104 (R): 2.890 -0.349 ----- -1.444 -3.195 0.544 RESID 105 (Q): -0.744 -0.091 ----- -2.034 -3.267 0.499 RESID 106 (M): 4.867 -0.522 ----- -1.637 -2.486 0.498 RESID 107 (L): 1.067 -0.401 ----- -2.181 -4.288 0.563 RESID 108 (T): 3.422 -0.117 ----- -2.590 -3.002 0.963 RESID 109 (A): 1.818 -0.185 ----- -1.925 -3.723 0.599 RESID 110 (S): 0.566 -0.028 ----- -2.366 -3.298 0.737 RESID 111 (H): 2.330 0.062 ----- -1.610 -3.033 0.216 RESID 112 (T): -0.017 -0.295 ----- -3.129 -2.203 0.648 RESID 113 (L): 0.474 -0.177 ----- -1.659 -2.544 -0.913 RESID 114 (A): -1.670 -0.424 ----- -1.833 -4.348 -0.406 RESID 115 (V): 1.675 -0.211 ----- -1.924 -2.411 -0.525 RESID 116 (D): 1.923 0.083 ----- -2.685 -5.391 0.816 RESID 117 (A): 1.644 -0.185 ----- -2.415 -3.295 0.899 RESID 118 (K): 0.282 -0.201 ----- -2.305 -3.651 -0.259 RESID 119 (N): 0.917 0.024 ----- -2.325 -3.963 0.596 RESID 120 (L): 1.587 -0.125 ----- -1.903 -4.616 0.328 RESID 121 (L): 0.456 -0.100 ----- -2.807 -3.095 0.120 RESID 122 (D): -0.450 -0.191 ----- -1.884 -4.034 0.563 RESID 123 (A): -0.816 0.069 ----- -3.123 -3.537 0.639 RESID 124 (V): 3.242 -0.252 ----- -0.768 -2.933 0.053 RESID 125 (D): 0.772 0.125 ----- -2.961 -3.913 1.376 RESID 126 (Q): -0.191 0.040 ----- -2.930 -2.468 0.528 RESID 127 (A): -0.919 0.141 ----- -3.113 -1.205 0.454 RESID 128 (K): 0.211 -0.271 ----- -2.055 -2.761 0.416 RESID 129 (V): 1.664 -0.116 ----- -2.464 -3.911 0.415 RESID 130 (L): 0.189 -0.040 ----- -2.138 -2.639 -0.626 RESID 131 (A): -1.569 0.178 ----- -4.612 -2.150 -0.359 RESID 132 (N): -1.237 0.247 ----- -5.062 -3.003 0.178 RESID 133 (L): 3.384 0.128 ----- -4.003 -2.305 0.381 RESID 134 (A): 2.638 -0.141 ----- -2.115 -3.592 0.473 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 127 Average Difference: -0.798 +/- 2.442 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 136 Average Difference: 0.128 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.582 ppm Count: 132 Average Difference: 2.283 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 3.384 ppm Count: 128 Average Difference: 3.272 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 128 Average Difference: -0.211 +/- 0.464 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 117.631 117.631 116.516 1.115 RESID 2 (N): HA 4.616 4.616 4.540 0.076 RESID 2 (N): CA 50.034 50.034 53.324 -3.290 RESID 2 (N): CB 35.343 35.343 37.929 -2.586 RESID 2 (N): H 8.308 8.308 8.974 -0.666 RESID 3 (L): N 122.294 122.294 115.497 6.797 RESID 3 (L): HA 4.243 4.243 4.638 -0.395 RESID 3 (L): CA 51.936 51.936 54.704 -2.768 RESID 3 (L): CB 39.287 39.287 42.550 -3.263 RESID 3 (L): H 7.915 7.915 7.761 0.154 RESID 4 (D): N 121.420 121.420 122.749 -1.329 RESID 4 (D): HA 4.475 4.475 4.789 -0.314 RESID 4 (D): CA 51.150 51.150 53.649 -2.499 RESID 4 (D): CB 37.933 37.933 40.825 -2.892 RESID 4 (D): H 8.397 8.397 8.441 -0.044 RESID 5 (R): N 122.334 122.334 123.104 -0.770 RESID 5 (R): HA 4.228 4.228 4.395 -0.167 RESID 5 (R): CA 51.530 51.530 55.499 -3.969 RESID 5 (R): CB 27.182 27.182 28.804 -1.622 RESID 5 (R): H 8.471 8.471 8.291 0.180 RESID 6 (T): N 116.759 116.759 119.022 -2.263 RESID 6 (T): HA 3.835 3.835 4.387 -0.552 RESID 6 (T): CA 62.418 62.418 61.706 0.711 RESID 6 (T): CB 65.684 65.684 68.946 -3.262 RESID 6 (T): H 8.228 8.228 7.904 0.324 RESID 7 (D): N 120.457 120.457 127.463 -7.006 RESID 7 (D): HA 4.553 4.553 4.804 -0.251 RESID 7 (D): CA 51.185 51.185 53.939 -2.754 RESID 7 (D): CB 37.478 37.478 40.592 -3.114 RESID 7 (D): H 8.555 8.555 8.709 -0.154 RESID 8 (D): N 118.958 118.958 120.051 -1.093 RESID 8 (D): HA 4.628 4.628 4.930 -0.302 RESID 8 (D): CA 49.884 49.884 53.445 -3.561 RESID 8 (D): CB 38.699 38.699 43.745 -5.046 RESID 8 (D): H 7.392 7.392 7.619 -0.227 RESID 9 (L): N 125.523 125.523 120.471 5.052 RESID 9 (L): HA 4.092 4.092 4.102 -0.010 RESID 9 (L): CA 54.660 54.660 57.352 -2.692 RESID 9 (L): CB 38.837 38.837 42.003 -3.166 RESID 9 (L): H 8.281 8.281 8.616 -0.335 RESID 10 (V): N 119.407 119.407 118.433 0.974 RESID 10 (V): HA 3.628 3.628 3.682 -0.054 RESID 10 (V): CA 63.749 63.749 65.389 -1.640 RESID 10 (V): CB 27.961 27.961 31.631 -3.670 RESID 10 (V): H 7.782 7.782 7.444 0.338 RESID 11 (Y): N 119.726 119.726 118.912 0.814 RESID 11 (Y): HA 3.833 3.833 4.318 -0.485 RESID 11 (Y): CA 58.909 58.909 60.069 -1.160 RESID 11 (Y): CB 35.533 35.533 38.329 -2.796 RESID 11 (Y): H 7.886 7.886 7.846 0.040 RESID 12 (L): N 118.175 118.175 117.373 0.802 RESID 12 (L): HA 3.760 3.760 3.618 0.142 RESID 12 (L): CA 55.180 55.180 56.471 -1.291 RESID 12 (L): CB 38.927 38.927 40.498 -1.571 RESID 12 (L): H 8.324 8.324 7.367 0.957 RESID 13 (N): N 117.097 117.097 117.096 0.001 RESID 13 (N): HA 4.527 4.527 4.681 -0.154 RESID 13 (N): CA 52.950 52.950 55.510 -2.560 RESID 13 (N): CB 35.906 35.906 39.880 -3.974 RESID 13 (N): H 8.193 8.193 7.258 0.935 RESID 14 (V): N 123.078 123.078 118.666 4.412 RESID 14 (V): HA 3.480 3.480 3.540 -0.060 RESID 14 (V): CA 65.015 65.015 66.478 -1.464 RESID 14 (V): CB 28.303 28.303 31.428 -3.125 RESID 14 (V): H 8.757 8.757 7.629 1.128 RESID 15 (M): N 116.703 116.703 119.533 -2.830 RESID 15 (M): HA 4.231 4.231 4.105 0.126 RESID 15 (M): CA 53.872 53.872 59.109 -5.237 RESID 15 (M): CB 29.138 29.138 31.957 -2.819 RESID 15 (M): H 8.269 8.269 7.548 0.721 RESID 16 (E): N 120.646 120.646 118.865 1.781 RESID 16 (E): HA 4.117 4.117 4.005 0.112 RESID 16 (E): CA 56.211 56.211 59.404 -3.193 RESID 16 (E): CB 26.381 26.381 28.911 -2.530 RESID 16 (E): H 8.063 8.063 7.822 0.241 RESID 17 (L): N 122.872 122.872 119.934 2.938 RESID 17 (L): HA 4.120 4.120 4.194 -0.074 RESID 17 (L): CA 55.203 55.203 57.645 -2.442 RESID 17 (L): CB 38.680 38.680 42.304 -3.624 RESID 17 (L): H 7.907 7.907 7.196 0.711 RESID 18 (V): N 119.138 119.138 118.250 0.888 RESID 18 (V): HA 3.346 3.346 3.685 -0.339 RESID 18 (V): CA 64.344 64.344 66.096 -1.752 RESID 18 (V): CB 28.696 28.696 31.023 -2.327 RESID 18 (V): H 8.691 8.691 7.982 0.709 RESID 19 (R): N 119.083 119.083 120.216 -1.133 RESID 19 (R): HA 3.946 3.946 4.106 -0.160 RESID 19 (R): CA 56.997 56.997 59.220 -2.223 RESID 19 (R): CB 26.827 26.827 30.379 -3.552 RESID 19 (R): H 8.109 8.109 8.096 0.013 RESID 20 (A): N 121.844 121.844 122.084 -0.240 RESID 20 (A): HA 4.161 4.161 4.099 0.062 RESID 20 (A): CA 52.099 52.099 55.046 -2.947 RESID 20 (A): CB 15.068 15.068 18.282 -3.214 RESID 20 (A): H 8.101 8.101 7.596 0.505 RESID 21 (V): N 117.623 117.623 118.182 -0.559 RESID 21 (V): HA 3.632 3.632 3.923 -0.291 RESID 21 (V): CA 63.618 63.618 64.657 -1.039 RESID 21 (V): CB 28.548 28.548 31.763 -3.215 RESID 21 (V): H 8.313 8.313 7.954 0.359 RESID 22 (L): N 122.709 122.709 119.973 2.736 RESID 22 (L): HA 4.074 4.074 4.013 0.061 RESID 22 (L): CA 55.019 55.019 57.520 -2.501 RESID 22 (L): CB 38.302 38.302 40.908 -2.606 RESID 22 (L): H 8.346 8.346 7.468 0.878 RESID 23 (E): N 119.283 119.283 118.537 0.746 RESID 23 (E): HA 4.124 4.124 4.089 0.035 RESID 23 (E): CA 55.981 55.981 59.044 -3.063 RESID 23 (E): CB 26.182 26.182 28.990 -2.808 RESID 23 (E): H 8.069 8.069 7.876 0.193 RESID 24 (L): N 120.064 120.064 114.940 5.124 RESID 24 (L): HA 3.980 3.980 4.546 -0.566 RESID 24 (L): CA 55.463 55.463 56.895 -1.432 RESID 24 (L): CB 38.323 38.323 41.775 -3.452 RESID 24 (L): H 7.609 7.609 7.394 0.215 RESID 25 (K): N 116.908 116.908 116.729 0.179 RESID 25 (K): HA 3.818 3.818 4.136 -0.318 RESID 25 (K): CA 56.786 56.786 57.757 -0.971 RESID 25 (K): CB 28.943 28.943 32.583 -3.639 RESID 25 (K): H 7.857 7.857 7.414 0.443 RESID 26 (N): N 116.447 116.447 116.585 -0.138 RESID 26 (N): HA 4.536 4.536 4.818 -0.282 RESID 26 (N): CA 52.176 52.176 54.517 -2.341 RESID 26 (N): CB 35.530 35.530 40.606 -5.076 RESID 26 (N): H 7.961 7.961 7.616 0.345 RESID 27 (E): N 118.235 118.235 120.679 -2.444 RESID 27 (E): HA 4.380 4.380 4.348 0.032 RESID 27 (E): CA 54.473 54.473 57.291 -2.818 RESID 27 (E): CB 26.635 26.635 29.552 -2.917 RESID 27 (E): H 8.197 8.197 8.481 -0.284 RESID 28 (L): N 119.309 119.309 120.364 -1.055 RESID 28 (L): HA 3.983 3.983 4.108 -0.125 RESID 28 (L): CA 55.210 55.210 57.352 -2.142 RESID 28 (L): CB 38.680 38.680 41.490 -2.810 RESID 28 (L): H 8.056 8.056 7.645 0.411 RESID 29 (S): N 111.270 111.270 112.142 -0.872 RESID 29 (S): HA 4.258 4.258 4.558 -0.300 RESID 29 (S): CA 57.830 57.830 58.071 -0.241 RESID 29 (S): CB 60.019 60.019 63.152 -3.133 RESID 29 (S): H 8.075 8.075 8.073 0.002 RESID 30 (Q): N 117.929 117.929 120.635 -2.706 RESID 30 (Q): HA 4.539 4.539 4.566 -0.027 RESID 30 (Q): CA 52.480 52.480 56.657 -4.178 RESID 30 (Q): CB 27.102 27.102 31.064 -3.962 RESID 30 (Q): H 7.795 7.795 8.050 -0.255 RESID 31 (L): N 122.454 122.454 118.984 3.470 RESID 31 (L): HA 4.664 4.664 5.010 -0.346 RESID 31 (L): CA 50.165 50.165 51.934 -1.769 RESID 31 (L): CB 38.701 38.701 41.672 -2.971 RESID 31 (L): H 7.644 7.644 7.680 -0.036 RESID 32 (P): HA 4.862 4.862 4.770 0.092 RESID 32 (P): CA 58.335 58.335 61.455 -3.120 RESID 32 (P): CB 27.508 27.508 31.252 -3.744 RESID 33 (P): HA 4.500 4.500 4.574 -0.074 RESID 33 (P): CA 59.699 59.699 65.313 -5.614 RESID 33 (P): CB 28.911 28.911 32.278 -3.367 RESID 34 (E): N 116.183 116.183 118.031 -1.848 RESID 34 (E): HA 4.029 4.029 4.124 -0.095 RESID 34 (E): CA 55.817 55.817 58.899 -3.082 RESID 34 (E): CB 25.254 25.254 29.060 -3.806 RESID 34 (E): H 9.120 9.120 8.709 0.411 RESID 35 (G): N 107.066 107.066 104.900 2.166 RESID 35 (G): CA 42.921 42.921 44.959 -2.038 RESID 35 (G): H 8.314 8.314 7.600 0.714 RESID 36 (Y): N 119.346 119.346 119.955 -0.609 RESID 36 (Y): HA 4.303 4.303 4.565 -0.262 RESID 36 (Y): CA 55.672 55.672 58.987 -3.315 RESID 36 (Y): CB 34.367 34.367 40.153 -5.786 RESID 36 (Y): H 7.781 7.781 7.733 0.048 RESID 37 (V): N 116.348 116.348 120.198 -3.850 RESID 37 (V): HA 3.827 3.827 3.731 0.096 RESID 37 (V): CA 62.520 62.520 66.141 -3.622 RESID 37 (V): CB 28.643 28.643 31.674 -3.031 RESID 37 (V): H 7.378 7.378 7.776 -0.398 RESID 38 (V): N 119.494 119.494 116.420 3.074 RESID 38 (V): HA 3.666 3.666 3.950 -0.284 RESID 38 (V): CA 62.989 62.989 63.528 -0.539 RESID 38 (V): CB 28.817 28.817 31.714 -2.897 RESID 38 (V): H 7.200 7.200 7.859 -0.659 RESID 39 (V): N 117.094 117.094 121.260 -4.166 RESID 39 (V): HA 3.965 3.965 3.980 -0.015 RESID 39 (V): CA 62.333 62.333 66.017 -3.684 RESID 39 (V): CB 28.518 28.518 32.319 -3.801 RESID 39 (V): H 7.163 7.163 7.621 -0.458 RESID 40 (V): N 119.702 119.702 119.532 0.170 RESID 40 (V): HA 3.534 3.534 3.580 -0.046 RESID 40 (V): CA 63.920 63.920 66.578 -2.658 RESID 40 (V): CB 28.382 28.382 31.281 -2.899 RESID 40 (V): H 7.949 7.949 8.143 -0.194 RESID 41 (K): N 122.322 122.322 119.445 2.877 RESID 41 (K): HA 4.047 4.047 3.997 0.050 RESID 41 (K): CA 56.827 56.827 60.065 -3.238 RESID 41 (K): CB 29.100 29.100 32.050 -2.950 RESID 41 (K): H 8.244 8.244 7.731 0.513 RESID 42 (N): N 118.585 118.585 116.399 2.186 RESID 42 (N): HA 4.574 4.574 4.544 0.030 RESID 42 (N): CA 53.248 53.248 55.662 -2.414 RESID 42 (N): CB 34.435 34.435 38.083 -3.648 RESID 42 (N): H 7.982 7.982 7.875 0.107 RESID 43 (V): N 122.328 122.328 119.397 2.931 RESID 43 (V): HA 3.524 3.524 3.990 -0.466 RESID 43 (V): CA 64.049 64.049 65.462 -1.413 RESID 43 (V): CB 28.236 28.236 32.062 -3.826 RESID 43 (V): H 8.213 8.213 7.515 0.698 RESID 44 (G): N 106.414 106.414 105.997 0.417 RESID 44 (G): CA 44.807 44.807 45.614 -0.807 RESID 44 (G): H 8.349 8.349 7.703 0.646 RESID 45 (L): N 123.430 123.430 121.018 2.412 RESID 45 (L): HA 4.131 4.131 4.300 -0.169 RESID 45 (L): CA 54.728 54.728 56.342 -1.614 RESID 45 (L): CB 38.718 38.718 42.202 -3.484 RESID 45 (L): H 8.203 8.203 8.140 0.063 RESID 46 (T): N 117.096 117.096 114.928 2.168 RESID 46 (T): HA 3.862 3.862 4.049 -0.187 RESID 46 (T): CA 63.646 63.646 66.491 -2.845 RESID 46 (T): CB 65.380 65.380 68.985 -3.605 RESID 46 (T): H 8.098 8.098 7.649 0.449 RESID 47 (L): N 123.627 123.627 118.379 5.248 RESID 47 (L): HA 4.059 4.059 3.995 0.064 RESID 47 (L): CA 55.041 55.041 58.372 -3.331 RESID 47 (L): CB 38.072 38.072 40.391 -2.319 RESID 47 (L): H 8.665 8.665 8.071 0.594 RESID 48 (R): N 119.322 119.322 115.352 3.970 RESID 48 (R): HA 3.937 3.937 4.072 -0.135 RESID 48 (R): CA 56.798 56.798 58.529 -1.732 RESID 48 (R): CB 26.781 26.781 29.734 -2.953 RESID 48 (R): H 8.123 8.123 7.810 0.313 RESID 49 (K): N 120.295 120.295 119.133 1.162 RESID 49 (K): HA 4.049 4.049 4.273 -0.224 RESID 49 (K): CA 56.712 56.712 58.225 -1.513 RESID 49 (K): CB 29.249 29.249 33.501 -4.252 RESID 49 (K): H 7.685 7.685 7.703 -0.018 RESID 50 (L): N 121.345 121.345 116.877 4.468 RESID 50 (L): HA 4.074 4.074 4.540 -0.466 RESID 50 (L): CA 55.024 55.024 56.877 -1.853 RESID 50 (L): CB 38.309 38.309 42.075 -3.766 RESID 50 (L): H 8.157 8.157 7.815 0.342 RESID 51 (I): N 120.276 120.276 121.108 -0.832 RESID 51 (I): HA 3.418 3.418 3.677 -0.259 RESID 51 (I): CA 61.865 61.865 65.651 -3.786 RESID 51 (I): CB 33.184 33.184 37.577 -4.393 RESID 51 (I): H 8.981 8.981 8.812 0.169 RESID 52 (G): N 106.021 106.021 105.051 0.970 RESID 52 (G): CA 44.625 44.625 46.388 -1.763 RESID 52 (G): H 8.136 8.136 8.675 -0.539 RESID 53 (S): N 116.896 116.896 115.690 1.206 RESID 53 (S): HA 4.348 4.348 4.522 -0.174 RESID 53 (S): CA 58.386 58.386 60.211 -1.825 RESID 53 (S): CB 59.840 59.840 64.231 -4.391 RESID 53 (S): H 8.113 8.113 7.915 0.198 RESID 54 (V): N 123.810 123.810 120.266 3.544 RESID 54 (V): HA 3.622 3.622 4.016 -0.394 RESID 54 (V): CA 63.551 63.551 64.776 -1.225 RESID 54 (V): CB 28.573 28.573 32.133 -3.560 RESID 54 (V): H 7.789 7.789 7.195 0.594 RESID 55 (D): N 122.514 122.514 121.636 0.878 RESID 55 (D): HA 4.433 4.433 4.342 0.091 RESID 55 (D): CA 55.059 55.059 57.331 -2.272 RESID 55 (D): CB 36.787 36.787 40.570 -3.783 RESID 55 (D): H 8.626 8.626 8.283 0.343 RESID 56 (D): N 116.790 116.790 117.681 -0.891 RESID 56 (D): HA 4.374 4.374 4.564 -0.190 RESID 56 (D): CA 53.527 53.527 55.696 -2.169 RESID 56 (D): CB 37.783 37.783 40.925 -3.142 RESID 56 (D): H 7.736 7.736 8.502 -0.766 RESID 57 (L): N 118.956 118.956 119.593 -0.637 RESID 57 (L): HA 4.363 4.363 4.322 0.041 RESID 57 (L): CA 52.545 52.545 55.551 -3.006 RESID 57 (L): CB 40.602 40.602 42.583 -1.981 RESID 57 (L): H 7.358 7.358 7.558 -0.200 RESID 58 (L): N 119.411 119.411 122.440 -3.029 RESID 58 (L): HA 3.890 3.890 4.056 -0.166 RESID 58 (L): CA 57.257 57.257 60.418 -3.161 RESID 58 (L): CB 37.501 37.501 39.295 -1.794 RESID 58 (L): H 7.842 7.842 7.749 0.093 RESID 59 (P): HA 4.330 4.330 4.367 -0.037 RESID 59 (P): CA 62.566 62.566 63.985 -1.419 RESID 59 (P): CB 28.343 28.343 31.099 -2.756 RESID 60 (S): N 110.513 110.513 114.328 -3.815 RESID 60 (S): HA 4.350 4.350 4.502 -0.152 RESID 60 (S): CA 58.446 58.446 58.307 0.139 RESID 60 (S): CB 61.153 61.153 63.779 -2.626 RESID 60 (S): H 8.117 8.117 7.581 0.536 RESID 61 (L): N 122.023 122.023 122.856 -0.833 RESID 61 (L): HA 4.683 4.683 4.615 0.068 RESID 61 (L): CA 49.389 49.389 52.777 -3.388 RESID 61 (L): CB 37.633 37.633 42.495 -4.862 RESID 61 (L): H 7.802 7.802 7.275 0.527 RESID 62 (P): HA 4.008 4.008 4.625 -0.617 RESID 62 (P): CA 61.194 61.194 62.363 -1.169 RESID 62 (P): CB 28.385 28.385 32.466 -4.081 RESID 63 (S): HA 4.416 4.416 4.610 -0.194 RESID 63 (S): CA 56.891 56.891 58.691 -1.800 RESID 63 (S): CB 59.896 59.896 62.117 -2.220 RESID 63 (S): H 7.985 7.985 8.409 -0.424 RESID 64 (S): N 115.279 115.279 117.058 -1.779 RESID 64 (S): HA 4.255 4.255 4.573 -0.318 RESID 64 (S): CA 57.906 57.906 59.261 -1.355 RESID 64 (S): CB 59.627 59.627 63.376 -3.749 RESID 64 (S): H 8.550 8.550 7.836 0.714 RESID 65 (S): N 117.829 117.829 117.556 0.273 RESID 65 (S): HA 4.541 4.541 4.666 -0.125 RESID 65 (S): CA 57.789 57.789 58.735 -0.946 RESID 65 (S): CB 61.171 61.171 63.092 -1.921 RESID 65 (S): H 7.510 7.510 8.295 -0.785 RESID 66 (R): N 120.276 120.276 122.456 -2.180 RESID 66 (R): HA 3.742 3.742 4.204 -0.462 RESID 66 (R): CA 57.510 57.510 59.730 -2.220 RESID 66 (R): CB 26.890 26.890 30.279 -3.389 RESID 66 (R): H 7.804 7.804 8.148 -0.344 RESID 67 (T): N 113.506 113.506 114.710 -1.204 RESID 67 (T): HA 3.974 3.974 4.063 -0.089 RESID 67 (T): CA 63.482 63.482 66.375 -2.893 RESID 67 (T): CB 65.385 65.385 67.696 -2.311 RESID 67 (T): H 7.995 7.995 8.334 -0.339 RESID 68 (E): N 122.251 122.251 120.918 1.333 RESID 68 (E): HA 4.121 4.121 4.034 0.087 RESID 68 (E): CA 56.197 56.197 59.465 -3.268 RESID 68 (E): CB 26.520 26.520 29.150 -2.630 RESID 68 (E): H 7.907 7.907 8.244 -0.337 RESID 69 (I): N 121.022 121.022 120.197 0.825 RESID 69 (I): HA 3.493 3.493 3.724 -0.231 RESID 69 (I): CA 62.668 62.668 65.523 -2.855 RESID 69 (I): CB 34.837 34.837 38.188 -3.351 RESID 69 (I): H 7.907 7.907 7.408 0.499 RESID 70 (E): N 120.946 120.946 119.647 1.299 RESID 70 (E): HA 4.498 4.498 4.007 0.491 RESID 70 (E): CA 56.082 56.082 59.342 -3.260 RESID 70 (E): CB 26.601 26.601 29.526 -2.925 RESID 70 (E): H 8.932 8.932 8.093 0.839 RESID 71 (G): N 106.288 106.288 104.132 2.156 RESID 71 (G): CA 44.197 44.197 45.460 -1.263 RESID 71 (G): H 8.049 8.049 7.876 0.173 RESID 72 (T): N 119.521 119.521 118.197 1.324 RESID 72 (T): HA 4.106 4.106 4.458 -0.352 RESID 72 (T): CA 63.268 63.268 65.028 -1.760 RESID 72 (T): CB 65.029 65.029 69.393 -4.364 RESID 72 (T): H 7.943 7.943 7.789 0.154 RESID 73 (Q): N 122.305 122.305 119.629 2.676 RESID 73 (Q): HA 3.773 3.773 4.081 -0.308 RESID 73 (Q): CA 57.686 57.686 58.168 -0.482 RESID 73 (Q): CB 27.041 27.041 28.154 -1.113 RESID 73 (Q): H 8.472 8.472 8.558 -0.086 RESID 74 (K): N 117.470 117.470 116.532 0.938 RESID 74 (K): HA 4.045 4.045 4.254 -0.209 RESID 74 (K): CA 56.876 56.876 58.068 -1.192 RESID 74 (K): CB 28.951 28.951 31.896 -2.945 RESID 74 (K): H 7.769 7.769 8.042 -0.273 RESID 75 (L): N 121.770 121.770 119.266 2.504 RESID 75 (L): HA 4.066 4.066 4.382 -0.316 RESID 75 (L): CA 54.945 54.945 56.945 -2.000 RESID 75 (L): CB 38.549 38.549 41.603 -3.054 RESID 75 (L): H 7.670 7.670 7.334 0.336 RESID 76 (L): N 118.590 118.590 119.998 -1.408 RESID 76 (L): HA 4.111 4.111 4.124 -0.013 RESID 76 (L): CA 55.200 55.200 57.041 -1.841 RESID 76 (L): CB 38.446 38.446 41.712 -3.266 RESID 76 (L): H 7.985 7.985 8.145 -0.160 RESID 77 (N): N 116.292 116.292 113.406 2.886 RESID 77 (N): HA 4.448 4.448 4.727 -0.279 RESID 77 (N): CA 53.609 53.609 54.153 -0.544 RESID 77 (N): CB 35.496 35.496 39.489 -3.993 RESID 77 (N): H 7.620 7.620 7.631 -0.011 RESID 78 (K): N 124.328 124.328 118.172 6.156 RESID 78 (K): HA 4.092 4.092 4.453 -0.361 RESID 78 (K): CA 56.706 56.706 57.409 -0.703 RESID 78 (K): CB 28.745 28.745 33.394 -4.649 RESID 78 (K): H 7.939 7.939 7.765 0.174 RESID 79 (D): N 120.664 120.664 119.684 0.980 RESID 79 (D): HA 4.333 4.333 4.417 -0.084 RESID 79 (D): CA 52.584 52.584 56.935 -4.351 RESID 79 (D): CB 35.446 35.446 40.749 -5.303 RESID 79 (D): H 9.135 9.135 7.934 1.201 RESID 80 (L): N 122.863 122.863 112.588 10.275 RESID 80 (L): HA 4.065 4.065 4.621 -0.556 RESID 80 (L): CA 55.030 55.030 55.278 -0.248 RESID 80 (L): CB 37.735 37.735 40.660 -2.925 RESID 80 (L): H 8.397 8.397 7.557 0.840 RESID 81 (A): N 121.604 121.604 122.753 -1.149 RESID 81 (A): HA 4.027 4.027 3.994 0.033 RESID 81 (A): CA 52.448 52.448 55.316 -2.868 RESID 81 (A): CB 14.402 14.402 18.259 -3.857 RESID 81 (A): H 7.730 7.730 8.286 -0.556 RESID 82 (E): N 118.196 118.196 116.625 1.571 RESID 82 (E): HA 4.289 4.289 4.206 0.083 RESID 82 (E): CA 55.821 55.821 58.603 -2.783 RESID 82 (E): CB 26.299 26.299 29.527 -3.228 RESID 82 (E): H 8.223 8.223 8.039 0.184 RESID 83 (L): N 121.033 121.033 122.096 -1.063 RESID 83 (L): HA 3.955 3.955 4.141 -0.186 RESID 83 (L): CA 55.624 55.624 57.398 -1.774 RESID 83 (L): CB 38.483 38.483 41.707 -3.224 RESID 83 (L): H 7.905 7.905 7.683 0.222 RESID 84 (I): N 119.483 119.483 118.046 1.437 RESID 84 (I): HA 3.560 3.560 3.475 0.085 RESID 84 (I): CA 62.834 62.834 65.855 -3.021 RESID 84 (I): CB 34.702 34.702 37.205 -2.503 RESID 84 (I): H 8.534 8.534 8.474 0.060 RESID 85 (N): N 118.591 118.591 117.400 1.191 RESID 85 (N): HA 4.454 4.454 4.425 0.029 RESID 85 (N): CA 53.765 53.765 55.971 -2.206 RESID 85 (N): CB 35.462 35.462 38.363 -2.901 RESID 85 (N): H 8.154 8.154 7.950 0.204 RESID 86 (K): N 117.823 117.823 119.587 -1.764 RESID 86 (K): HA 4.097 4.097 4.198 -0.101 RESID 86 (K): CA 54.888 54.888 57.550 -2.662 RESID 86 (K): CB 28.268 28.268 32.207 -3.939 RESID 86 (K): H 8.533 8.533 7.659 0.874 RESID 87 (M): N 122.900 122.900 120.530 2.370 RESID 87 (M): HA 4.386 4.386 4.261 0.125 RESID 87 (M): CA 56.165 56.165 57.781 -1.616 RESID 87 (M): CB 29.519 29.519 32.719 -3.200 RESID 87 (M): H 8.739 8.739 7.879 0.860 RESID 88 (R): N 119.722 119.722 117.429 2.293 RESID 88 (R): HA 4.119 4.119 4.548 -0.429 RESID 88 (R): CA 56.287 56.287 58.212 -1.925 RESID 88 (R): CB 26.511 26.511 29.753 -3.243 RESID 88 (R): H 8.291 8.291 7.801 0.490 RESID 89 (L): N 119.699 119.699 119.055 0.644 RESID 89 (L): HA 4.072 4.072 4.445 -0.373 RESID 89 (L): CA 54.821 54.821 55.781 -0.960 RESID 89 (L): CB 38.657 38.657 42.131 -3.474 RESID 89 (L): H 7.754 7.754 7.360 0.394 RESID 90 (A): N 122.323 122.323 123.390 -1.067 RESID 90 (A): HA 4.035 4.035 4.192 -0.157 RESID 90 (A): CA 52.219 52.219 54.539 -2.320 RESID 90 (A): CB 14.806 14.806 18.822 -4.016 RESID 90 (A): H 8.146 8.146 7.626 0.520 RESID 91 (Q): N 116.848 116.848 116.750 0.098 RESID 91 (Q): HA 3.996 3.996 4.414 -0.418 RESID 91 (Q): CA 55.339 55.339 54.763 0.576 RESID 91 (Q): CB 26.112 26.112 27.913 -1.801 RESID 91 (Q): H 8.235 8.235 7.686 0.549 RESID 92 (Q): N 118.019 118.019 120.441 -2.422 RESID 92 (Q): HA 4.135 4.135 4.234 -0.099 RESID 92 (Q): CA 54.773 54.773 56.703 -1.929 RESID 92 (Q): CB 26.012 26.012 29.691 -3.679 RESID 92 (Q): H 8.045 8.045 7.343 0.702 RESID 93 (N): N 115.968 115.968 121.337 -5.369 RESID 93 (N): HA 4.807 4.807 4.683 0.124 RESID 93 (N): CA 50.779 50.779 53.735 -2.956 RESID 93 (N): CB 35.656 35.656 37.613 -1.957 RESID 93 (N): H 7.823 7.823 8.797 -0.974 RESID 94 (A): N 123.239 123.239 124.178 -0.939 RESID 94 (A): HA 4.288 4.288 4.603 -0.315 RESID 94 (A): CA 51.725 51.725 51.622 0.103 RESID 94 (A): CB 16.092 16.092 20.629 -4.537 RESID 94 (A): H 7.645 7.645 7.806 -0.161 RESID 95 (V): N 111.959 111.959 119.871 -7.912 RESID 95 (V): HA 4.453 4.453 4.233 0.220 RESID 95 (V): CA 58.251 58.251 62.667 -4.416 RESID 95 (V): CB 28.512 28.512 32.261 -3.749 RESID 95 (V): H 7.891 7.891 8.440 -0.549 RESID 96 (T): N 113.698 113.698 115.077 -1.379 RESID 96 (T): HA 4.631 4.631 4.312 0.319 RESID 96 (T): CA 58.630 58.630 62.033 -3.403 RESID 96 (T): CB 68.174 68.174 69.887 -1.713 RESID 96 (T): H 7.773 7.773 7.691 0.082 RESID 98 (L): N 122.520 122.520 122.546 -0.026 RESID 98 (L): HA 4.509 4.509 4.249 0.260 RESID 98 (L): CA 51.924 51.924 56.257 -4.333 RESID 98 (L): CB 39.400 39.400 42.183 -2.783 RESID 98 (L): H 7.929 7.929 7.906 0.023 RESID 99 (S): N 116.908 116.908 114.955 1.953 RESID 99 (S): HA 4.063 4.063 4.012 0.051 RESID 99 (S): CA 57.959 57.959 62.069 -4.110 RESID 99 (S): CB 60.553 60.553 62.820 -2.267 RESID 99 (S): H 7.890 7.890 8.429 -0.539 RESID 100 (E): N 120.438 120.438 120.470 -0.032 RESID 100 (E): HA 4.048 4.048 3.922 0.126 RESID 100 (E): CA 56.661 56.661 59.265 -2.604 RESID 100 (E): CB 26.074 26.074 29.252 -3.178 RESID 100 (E): H 8.483 8.483 7.802 0.681 RESID 101 (E): N 121.245 121.245 119.547 1.698 RESID 101 (E): HA 4.118 4.118 4.031 0.087 RESID 101 (E): CA 56.036 56.036 59.104 -3.068 RESID 101 (E): CB 26.068 26.068 29.514 -3.446 RESID 101 (E): H 8.265 8.265 7.837 0.428 RESID 102 (A): N 121.752 121.752 121.401 0.351 RESID 102 (A): HA 4.090 4.090 4.055 0.035 RESID 102 (A): CA 52.069 52.069 54.681 -2.612 RESID 102 (A): CB 15.195 15.195 18.213 -3.018 RESID 102 (A): H 8.299 8.299 7.608 0.691 RESID 103 (K): N 119.164 119.164 119.329 -0.165 RESID 103 (K): HA 3.776 3.776 3.974 -0.198 RESID 103 (K): CA 57.444 57.444 59.753 -2.309 RESID 103 (K): CB 29.058 29.058 32.349 -3.291 RESID 103 (K): H 8.162 8.162 7.741 0.421 RESID 104 (R): N 119.658 119.658 118.213 1.445 RESID 104 (R): HA 3.938 3.938 3.987 -0.049 RESID 104 (R): CA 56.860 56.860 58.903 -2.043 RESID 104 (R): CB 26.574 26.574 29.555 -2.981 RESID 104 (R): H 8.124 8.124 7.516 0.608 RESID 105 (Q): N 118.041 118.041 117.978 0.063 RESID 105 (Q): HA 4.119 4.119 4.091 0.028 RESID 105 (Q): CA 56.087 56.087 57.731 -1.644 RESID 105 (Q): CB 25.114 25.114 27.891 -2.777 RESID 105 (Q): H 8.239 8.239 7.827 0.412 RESID 106 (M): N 120.652 120.652 119.739 0.913 RESID 106 (M): HA 3.874 3.874 4.157 -0.283 RESID 106 (M): CA 56.806 56.806 58.974 -2.168 RESID 106 (M): CB 29.684 29.684 32.642 -2.958 RESID 106 (M): H 8.018 8.018 7.753 0.265 RESID 107 (L): N 121.392 121.392 119.771 1.621 RESID 107 (L): HA 3.975 3.975 4.033 -0.058 RESID 107 (L): CA 55.240 55.240 57.467 -2.227 RESID 107 (L): CB 37.729 37.729 41.819 -4.090 RESID 107 (L): H 8.347 8.347 7.622 0.725 RESID 108 (T): N 118.592 118.592 113.913 4.679 RESID 108 (T): HA 4.001 4.001 4.123 -0.122 RESID 108 (T): CA 63.629 63.629 65.639 -2.010 RESID 108 (T): CB 65.560 65.560 68.775 -3.215 RESID 108 (T): H 8.554 8.554 7.578 0.976 RESID 109 (A): N 123.471 123.471 122.724 0.747 RESID 109 (A): HA 4.248 4.248 4.601 -0.353 RESID 109 (A): CA 51.865 51.865 53.206 -1.341 RESID 109 (A): CB 15.003 15.003 20.177 -5.173 RESID 109 (A): H 7.931 7.931 7.896 0.035 RESID 110 (S): N 116.087 116.087 115.975 0.112 RESID 110 (S): HA 4.048 4.048 4.081 -0.033 RESID 110 (S): CA 59.406 59.406 61.977 -2.571 RESID 110 (S): CB 59.468 59.468 62.757 -3.289 RESID 110 (S): H 8.362 8.362 7.528 0.834 RESID 111 (H): N 123.445 123.445 121.325 2.120 RESID 111 (H): HA 4.256 4.256 4.220 0.036 RESID 111 (H): CA 57.122 57.122 59.011 -1.889 RESID 111 (H): CB 26.863 26.863 29.801 -2.938 RESID 111 (H): H 8.022 8.022 7.744 0.278 RESID 112 (T): N 115.601 115.601 115.469 0.132 RESID 112 (T): HA 3.674 3.674 3.899 -0.225 RESID 112 (T): CA 63.525 63.525 66.348 -2.823 RESID 112 (T): CB 66.081 66.081 68.307 -2.226 RESID 112 (T): H 8.185 8.185 7.468 0.717 RESID 113 (L): N 119.695 119.695 119.930 -0.235 RESID 113 (L): HA 4.258 4.258 4.219 0.039 RESID 113 (L): CA 55.454 55.454 57.417 -1.964 RESID 113 (L): CB 39.351 39.351 41.718 -2.367 RESID 113 (L): H 7.129 7.129 8.131 -1.002 RESID 114 (A): N 119.562 119.562 122.034 -2.472 RESID 114 (A): HA 3.835 3.835 4.285 -0.450 RESID 114 (A): CA 52.446 52.446 54.276 -1.830 RESID 114 (A): CB 15.110 15.110 19.205 -4.095 RESID 114 (A): H 7.474 7.474 7.611 -0.137 RESID 115 (V): N 120.076 120.076 118.170 1.906 RESID 115 (V): HA 3.420 3.420 3.577 -0.157 RESID 115 (V): CA 63.466 63.466 65.600 -2.134 RESID 115 (V): CB 28.592 28.592 30.966 -2.374 RESID 115 (V): H 8.088 8.088 8.426 -0.338 RESID 116 (D): N 120.644 120.644 119.161 1.483 RESID 116 (D): HA 4.535 4.535 4.406 0.129 RESID 116 (D): CA 54.112 54.112 57.133 -3.021 RESID 116 (D): CB 35.328 35.328 40.823 -5.495 RESID 116 (D): H 8.538 8.538 7.643 0.895 RESID 117 (A): N 124.024 124.024 122.069 1.955 RESID 117 (A): HA 3.957 3.957 4.044 -0.087 RESID 117 (A): CA 52.394 52.394 54.667 -2.273 RESID 117 (A): CB 15.116 15.116 18.457 -3.341 RESID 117 (A): H 8.441 8.441 7.597 0.844 RESID 118 (K): N 118.777 118.777 119.076 -0.299 RESID 118 (K): HA 3.932 3.932 4.084 -0.152 RESID 118 (K): CA 56.394 56.394 59.061 -2.667 RESID 118 (K): CB 28.451 28.451 32.475 -4.024 RESID 118 (K): H 7.633 7.633 7.971 -0.338 RESID 119 (N): N 119.142 119.142 118.249 0.893 RESID 119 (N): HA 4.533 4.533 4.462 0.071 RESID 119 (N): CA 52.995 52.995 55.600 -2.605 RESID 119 (N): CB 34.084 34.084 38.205 -4.121 RESID 119 (N): H 8.224 8.224 7.698 0.526 RESID 120 (L): N 123.090 123.090 121.135 1.955 RESID 120 (L): HA 4.117 4.117 4.294 -0.177 RESID 120 (L): CA 55.325 55.325 57.274 -1.949 RESID 120 (L): CB 37.463 37.463 41.873 -4.410 RESID 120 (L): H 8.112 8.112 8.386 -0.274 RESID 121 (L): N 120.452 120.452 116.803 3.649 RESID 121 (L): HA 3.835 3.835 4.162 -0.327 RESID 121 (L): CA 55.202 55.202 58.046 -2.844 RESID 121 (L): CB 38.602 38.602 41.215 -2.613 RESID 121 (L): H 7.838 7.838 7.447 0.391 RESID 122 (D): N 117.456 117.456 119.572 -2.116 RESID 122 (D): HA 4.371 4.371 4.284 0.087 RESID 122 (D): CA 54.605 54.605 57.321 -2.716 RESID 122 (D): CB 37.188 37.188 40.792 -3.604 RESID 122 (D): H 8.255 8.255 7.441 0.814 RESID 123 (A): N 122.347 122.347 121.251 1.096 RESID 123 (A): HA 4.172 4.172 4.029 0.143 RESID 123 (A): CA 52.081 52.081 54.962 -2.881 RESID 123 (A): CB 15.170 15.170 18.575 -3.405 RESID 123 (A): H 7.954 7.954 7.516 0.438 RESID 124 (V): N 121.576 121.576 116.490 5.086 RESID 124 (V): HA 3.512 3.512 3.731 -0.219 RESID 124 (V): CA 64.113 64.113 66.338 -2.225 RESID 124 (V): CB 28.266 28.266 31.572 -3.306 RESID 124 (V): H 8.626 8.626 7.454 1.172 RESID 125 (D): N 121.207 121.207 121.165 0.042 RESID 125 (D): HA 4.315 4.315 4.551 -0.236 RESID 125 (D): CA 54.782 54.782 57.324 -2.542 RESID 125 (D): CB 36.847 36.847 40.701 -3.854 RESID 125 (D): H 9.157 9.157 7.866 1.291 RESID 126 (Q): N 117.824 117.824 117.438 0.386 RESID 126 (Q): HA 4.059 4.059 4.142 -0.083 RESID 126 (Q): CA 55.444 55.444 58.078 -2.634 RESID 126 (Q): CB 25.930 25.930 28.644 -2.714 RESID 126 (Q): H 8.124 8.124 7.971 0.153 RESID 127 (A): N 122.709 122.709 123.167 -0.458 RESID 127 (A): HA 4.160 4.160 4.021 0.139 RESID 127 (A): CA 52.033 52.033 54.976 -2.943 RESID 127 (A): CB 17.106 17.106 18.225 -1.119 RESID 127 (A): H 7.950 7.950 7.522 0.428 RESID 128 (K): N 117.083 117.083 117.467 -0.384 RESID 128 (K): HA 3.823 3.823 4.054 -0.231 RESID 128 (K): CA 56.968 56.968 58.931 -1.963 RESID 128 (K): CB 29.792 29.792 32.361 -2.569 RESID 128 (K): H 8.412 8.412 8.235 0.177 RESID 129 (V): N 119.512 119.512 118.880 0.632 RESID 129 (V): HA 3.763 3.763 3.774 -0.011 RESID 129 (V): CA 63.073 63.073 65.345 -2.272 RESID 129 (V): CB 28.644 28.644 31.951 -3.307 RESID 129 (V): H 7.685 7.685 7.341 0.344 RESID 130 (L): N 120.658 120.658 120.457 0.201 RESID 130 (L): HA 4.101 4.101 3.866 0.235 RESID 130 (L): CA 54.457 54.457 57.843 -3.386 RESID 130 (L): CB 38.802 38.802 41.436 -2.634 RESID 130 (L): H 7.795 7.795 7.245 0.550 RESID 131 (A): N 120.271 120.271 121.449 -1.178 RESID 131 (A): HA 4.237 4.237 3.912 0.325 RESID 131 (A): CA 50.207 50.207 55.505 -5.298 RESID 131 (A): CB 16.125 16.125 17.965 -1.840 RESID 131 (A): H 8.018 8.018 7.671 0.347 RESID 132 (N): N 115.024 115.024 117.101 -2.077 RESID 132 (N): HA 4.612 4.612 4.497 0.115 RESID 132 (N): CA 51.078 51.078 55.716 -4.638 RESID 132 (N): CB 35.462 35.462 38.233 -2.771 RESID 132 (N): H 7.831 7.831 7.868 -0.037 RESID 133 (L): N 119.337 119.337 117.989 1.348 RESID 133 (L): HA 4.341 4.341 4.026 0.315 RESID 133 (L): CA 52.302 52.302 56.490 -4.188 RESID 133 (L): CB 39.555 39.555 42.131 -2.576 RESID 133 (L): H 7.927 7.927 7.566 0.361 RESID 134 (A): N 123.399 123.399 119.507 3.892 RESID 134 (A): HA 4.318 4.318 4.412 -0.094 RESID 134 (A): CA 49.341 49.341 50.772 -1.431 RESID 134 (A): CB 16.455 16.455 18.779 -2.324 RESID 134 (A): H 7.798 7.798 7.208 0.590 N HA C CA CB H RESID 3 (L): 6.797 -0.395 ----- -2.768 -3.263 0.154 RESID 4 (D): -1.329 -0.314 ----- -2.499 -2.892 -0.044 RESID 5 (R): -0.770 -0.167 ----- -3.969 -1.622 0.180 RESID 6 (T): -2.263 -0.552 ----- 0.711 -3.262 0.324 RESID 7 (D): -7.006 -0.251 ----- -2.754 -3.114 -0.154 RESID 8 (D): -1.093 -0.302 ----- -3.561 -5.046 -0.227 RESID 9 (L): 5.052 -0.010 ----- -2.692 -3.166 -0.335 RESID 10 (V): 0.974 -0.054 ----- -1.640 -3.670 0.338 RESID 11 (Y): 0.814 -0.485 ----- -1.160 -2.796 0.040 RESID 12 (L): 0.802 0.142 ----- -1.291 -1.571 0.957 RESID 13 (N): 0.001 -0.154 ----- -2.560 -3.974 0.935 RESID 14 (V): 4.412 -0.060 ----- -1.464 -3.125 1.128 RESID 15 (M): -2.830 0.126 ----- -5.237 -2.819 0.721 RESID 16 (E): 1.781 0.112 ----- -3.193 -2.530 0.241 RESID 17 (L): 2.938 -0.074 ----- -2.442 -3.624 0.711 RESID 18 (V): 0.888 -0.339 ----- -1.752 -2.327 0.709 RESID 19 (R): -1.133 -0.160 ----- -2.223 -3.552 0.013 RESID 20 (A): -0.240 0.062 ----- -2.947 -3.214 0.505 RESID 21 (V): -0.559 -0.291 ----- -1.039 -3.215 0.359 RESID 22 (L): 2.736 0.061 ----- -2.501 -2.606 0.878 RESID 23 (E): 0.746 0.035 ----- -3.063 -2.808 0.193 RESID 24 (L): 5.124 -0.566 ----- -1.432 -3.452 0.215 RESID 25 (K): 0.179 -0.318 ----- -0.971 -3.639 0.443 RESID 26 (N): -0.138 -0.282 ----- -2.341 -5.076 0.345 RESID 27 (E): -2.444 0.032 ----- -2.818 -2.917 -0.284 RESID 28 (L): -1.055 -0.125 ----- -2.142 -2.810 0.411 RESID 29 (S): -0.872 -0.300 ----- -0.241 -3.133 0.002 RESID 30 (Q): -2.706 -0.027 ----- -4.178 -3.962 -0.255 RESID 31 (L): 3.470 -0.346 ----- -1.769 -2.971 -0.036 RESID 32 (P): ----- 0.092 ----- -3.120 -3.744 ----- RESID 33 (P): ----- -0.074 ----- -5.614 -3.367 ----- RESID 34 (E): -1.848 -0.095 ----- -3.082 -3.806 0.411 RESID 35 (G): 2.166 ----- ----- -2.038 ----- 0.714 RESID 36 (Y): -0.609 -0.262 ----- -3.315 -5.786 0.048 RESID 37 (V): -3.850 0.096 ----- -3.622 -3.031 -0.398 RESID 38 (V): 3.074 -0.284 ----- -0.539 -2.897 -0.659 RESID 39 (V): -4.166 -0.015 ----- -3.684 -3.801 -0.458 RESID 40 (V): 0.170 -0.046 ----- -2.658 -2.899 -0.194 RESID 41 (K): 2.877 0.050 ----- -3.238 -2.950 0.513 RESID 42 (N): 2.186 0.030 ----- -2.414 -3.648 0.107 RESID 43 (V): 2.931 -0.466 ----- -1.413 -3.826 0.698 RESID 44 (G): 0.417 ----- ----- -0.807 ----- 0.646 RESID 45 (L): 2.412 -0.169 ----- -1.614 -3.484 0.063 RESID 46 (T): 2.168 -0.187 ----- -2.845 -3.605 0.449 RESID 47 (L): 5.248 0.064 ----- -3.331 -2.319 0.594 RESID 48 (R): 3.970 -0.135 ----- -1.732 -2.953 0.313 RESID 49 (K): 1.162 -0.224 ----- -1.513 -4.252 -0.018 RESID 50 (L): 4.468 -0.466 ----- -1.853 -3.766 0.342 RESID 51 (I): -0.832 -0.259 ----- -3.786 -4.393 0.169 RESID 52 (G): 0.970 ----- ----- -1.763 ----- -0.539 RESID 53 (S): 1.206 -0.174 ----- -1.825 -4.391 0.198 RESID 54 (V): 3.544 -0.394 ----- -1.225 -3.560 0.594 RESID 55 (D): 0.878 0.091 ----- -2.272 -3.783 0.343 RESID 56 (D): -0.891 -0.190 ----- -2.169 -3.142 -0.766 RESID 57 (L): -0.637 0.041 ----- -3.006 -1.981 -0.200 RESID 58 (L): -3.029 -0.166 ----- -3.161 -1.794 0.093 RESID 59 (P): ----- -0.037 ----- -1.419 -2.756 ----- RESID 60 (S): -3.815 -0.152 ----- 0.139 -2.626 0.536 RESID 61 (L): -0.833 0.068 ----- -3.388 -4.862 0.527 RESID 62 (P): ----- -0.617 ----- -1.169 -4.081 ----- RESID 63 (S): ----- -0.194 ----- -1.800 -2.220 -0.424 RESID 64 (S): -1.779 -0.318 ----- -1.355 -3.749 0.714 RESID 65 (S): 0.273 -0.125 ----- -0.946 -1.921 -0.785 RESID 66 (R): -2.180 -0.462 ----- -2.220 -3.389 -0.344 RESID 67 (T): -1.204 -0.089 ----- -2.893 -2.311 -0.339 RESID 68 (E): 1.333 0.087 ----- -3.268 -2.630 -0.337 RESID 69 (I): 0.825 -0.231 ----- -2.855 -3.351 0.499 RESID 70 (E): 1.299 0.491 ----- -3.260 -2.925 0.839 RESID 71 (G): 2.156 ----- ----- -1.263 ----- 0.173 RESID 72 (T): 1.324 -0.352 ----- -1.760 -4.364 0.154 RESID 73 (Q): 2.676 -0.308 ----- -0.482 -1.113 -0.086 RESID 74 (K): 0.938 -0.209 ----- -1.192 -2.945 -0.273 RESID 75 (L): 2.504 -0.316 ----- -2.000 -3.054 0.336 RESID 76 (L): -1.408 -0.013 ----- -1.841 -3.266 -0.160 RESID 77 (N): 2.886 -0.279 ----- -0.544 -3.993 -0.011 RESID 78 (K): 6.156 -0.361 ----- -0.703 -4.649 0.174 RESID 79 (D): 0.980 -0.084 ----- -4.351 -5.303 1.201 RESID 80 (L): 10.275 -0.556 ----- -0.248 -2.925 0.840 RESID 81 (A): -1.149 0.033 ----- -2.868 -3.857 -0.556 RESID 82 (E): 1.571 0.083 ----- -2.783 -3.228 0.184 RESID 83 (L): -1.063 -0.186 ----- -1.774 -3.224 0.222 RESID 84 (I): 1.437 0.085 ----- -3.021 -2.503 0.060 RESID 85 (N): 1.191 0.029 ----- -2.206 -2.901 0.204 RESID 86 (K): -1.764 -0.101 ----- -2.662 -3.939 0.874 RESID 87 (M): 2.370 0.125 ----- -1.616 -3.200 0.860 RESID 88 (R): 2.293 -0.429 ----- -1.925 -3.243 0.490 RESID 89 (L): 0.644 -0.373 ----- -0.960 -3.474 0.394 RESID 90 (A): -1.067 -0.157 ----- -2.320 -4.016 0.520 RESID 91 (Q): 0.098 -0.418 ----- 0.576 -1.801 0.549 RESID 92 (Q): -2.422 -0.099 ----- -1.929 -3.679 0.702 RESID 93 (N): -5.369 0.124 ----- -2.956 -1.957 -0.974 RESID 94 (A): -0.939 -0.315 ----- 0.103 -4.537 -0.161 RESID 95 (V): -7.912 0.220 ----- -4.416 -3.749 -0.549 RESID 96 (T): -1.379 0.319 ----- -3.403 -1.713 0.082 RESID 98 (L): -0.026 0.260 ----- -4.333 -2.783 0.023 RESID 99 (S): 1.953 0.051 ----- -4.110 -2.267 -0.539 RESID 100 (E): -0.032 0.126 ----- -2.604 -3.178 0.681 RESID 101 (E): 1.698 0.087 ----- -3.068 -3.446 0.428 RESID 102 (A): 0.351 0.035 ----- -2.612 -3.018 0.691 RESID 103 (K): -0.165 -0.198 ----- -2.309 -3.291 0.421 RESID 104 (R): 1.445 -0.049 ----- -2.043 -2.981 0.608 RESID 105 (Q): 0.063 0.028 ----- -1.644 -2.777 0.412 RESID 106 (M): 0.913 -0.283 ----- -2.168 -2.958 0.265 RESID 107 (L): 1.621 -0.058 ----- -2.227 -4.090 0.725 RESID 108 (T): 4.679 -0.122 ----- -2.010 -3.215 0.976 RESID 109 (A): 0.747 -0.353 ----- -1.341 -5.173 0.035 RESID 110 (S): 0.112 -0.033 ----- -2.571 -3.289 0.834 RESID 111 (H): 2.120 0.036 ----- -1.889 -2.938 0.278 RESID 112 (T): 0.132 -0.225 ----- -2.823 -2.226 0.717 RESID 113 (L): -0.235 0.039 ----- -1.964 -2.367 -1.002 RESID 114 (A): -2.472 -0.450 ----- -1.830 -4.095 -0.137 RESID 115 (V): 1.906 -0.157 ----- -2.134 -2.374 -0.338 RESID 116 (D): 1.483 0.129 ----- -3.021 -5.495 0.895 RESID 117 (A): 1.955 -0.087 ----- -2.273 -3.341 0.844 RESID 118 (K): -0.299 -0.152 ----- -2.667 -4.024 -0.338 RESID 119 (N): 0.893 0.071 ----- -2.605 -4.121 0.526 RESID 120 (L): 1.955 -0.177 ----- -1.949 -4.410 -0.274 RESID 121 (L): 3.649 -0.327 ----- -2.844 -2.613 0.391 RESID 122 (D): -2.116 0.087 ----- -2.716 -3.604 0.814 RESID 123 (A): 1.096 0.143 ----- -2.881 -3.405 0.438 RESID 124 (V): 5.086 -0.219 ----- -2.225 -3.306 1.172 RESID 125 (D): 0.042 -0.236 ----- -2.542 -3.854 1.291 RESID 126 (Q): 0.386 -0.083 ----- -2.634 -2.714 0.153 RESID 127 (A): -0.458 0.139 ----- -2.943 -1.119 0.428 RESID 128 (K): -0.384 -0.231 ----- -1.963 -2.569 0.177 RESID 129 (V): 0.632 -0.011 ----- -2.272 -3.307 0.344 RESID 130 (L): 0.201 0.235 ----- -3.386 -2.634 0.550 RESID 131 (A): -1.178 0.325 ----- -5.298 -1.840 0.347 RESID 132 (N): -2.077 0.115 ----- -4.638 -2.771 -0.037 RESID 133 (L): 1.348 0.315 ----- -4.188 -2.576 0.361 RESID 134 (A): 3.892 -0.094 ----- -1.431 -2.324 0.590 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 127 Average Difference: -0.608 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 136 Average Difference: 0.113 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.589 ppm Count: 132 Average Difference: 2.333 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 3.344 ppm Count: 128 Average Difference: 3.233 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 128 Average Difference: -0.240 +/- 0.475 ppm