For BMRB entry 18715: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 125.746 -1.904 RESID 3 (A): HA 4.328 4.328 4.595 -0.267 RESID 3 (A): CA 52.537 52.537 51.687 0.850 RESID 3 (A): CB 17.251 17.251 19.210 -1.959 RESID 3 (A): H 8.183 8.183 8.171 0.012 RESID 4 (R): N 120.165 120.165 124.824 -4.659 RESID 4 (R): HA 4.256 4.256 4.472 -0.216 RESID 4 (R): CA 55.965 55.965 55.710 0.255 RESID 4 (R): CB 30.961 30.961 31.136 -0.175 RESID 4 (R): H 8.429 8.429 8.541 -0.112 RESID 5 (A): N 125.165 125.165 128.989 -3.824 RESID 5 (A): HA 4.282 4.282 4.547 -0.265 RESID 5 (A): CA 52.371 52.371 51.562 0.809 RESID 5 (A): CB 19.672 19.672 20.256 -0.584 RESID 5 (A): H 8.370 8.370 8.517 -0.147 RESID 6 (S): N 114.540 114.540 118.292 -3.752 RESID 6 (S): HA 4.479 4.479 4.521 -0.042 RESID 6 (S): CA 57.804 57.804 58.477 -0.673 RESID 6 (S): CB 64.034 64.034 64.610 -0.576 RESID 6 (S): H 8.134 8.134 8.597 -0.463 RESID 7 (V): N 121.415 121.415 120.864 0.551 RESID 7 (V): HA 3.617 3.617 3.891 -0.274 RESID 7 (V): CA 65.711 65.711 63.650 2.061 RESID 7 (V): CB 31.936 31.936 32.171 -0.235 RESID 7 (V): H 8.119 8.119 7.894 0.225 RESID 8 (L): N 115.478 115.478 117.811 -2.333 RESID 8 (L): HA 4.932 4.932 4.831 0.101 RESID 8 (L): CA 52.507 52.507 53.071 -0.564 RESID 8 (L): CB 44.303 44.303 43.047 1.256 RESID 8 (L): H 7.382 7.382 7.471 -0.089 RESID 9 (S): N 118.290 118.290 119.793 -1.503 RESID 9 (S): HA 4.606 4.606 4.358 0.248 RESID 9 (S): CA 57.197 57.197 57.821 -0.624 RESID 9 (S): CB 65.426 65.426 64.702 0.724 RESID 9 (S): H 9.166 9.166 8.819 0.347 RESID 10 (G): N 109.228 109.228 108.294 0.934 RESID 10 (G): CA 47.674 47.674 47.007 0.667 RESID 10 (G): H 8.959 8.959 8.700 0.259 RESID 11 (G): N 111.102 111.102 109.872 1.230 RESID 11 (G): CA 46.661 46.661 46.418 0.243 RESID 11 (G): H 8.782 8.782 7.874 0.908 RESID 12 (E): N 120.165 120.165 122.117 -1.952 RESID 12 (E): HA 3.950 3.950 3.993 -0.043 RESID 12 (E): CA 59.096 59.096 58.779 0.317 RESID 12 (E): CB 31.290 31.290 29.462 1.828 RESID 12 (E): H 7.751 7.751 7.583 0.168 RESID 13 (L): N 121.415 121.415 121.749 -0.334 RESID 13 (L): HA 4.108 4.108 4.057 0.051 RESID 13 (L): CA 58.062 58.062 58.281 -0.219 RESID 13 (L): CB 40.936 40.936 41.752 -0.816 RESID 13 (L): H 8.340 8.340 8.344 -0.004 RESID 14 (D): N 116.415 116.415 119.146 -2.731 RESID 14 (D): HA 4.393 4.393 4.332 0.061 RESID 14 (D): CA 57.136 57.136 57.616 -0.480 RESID 14 (D): CB 41.086 41.086 40.747 0.339 RESID 14 (D): H 7.574 7.574 7.753 -0.179 RESID 15 (K): N 115.478 115.478 119.789 -4.311 RESID 15 (K): HA 4.046 4.046 4.067 -0.021 RESID 15 (K): CA 58.402 58.402 59.269 -0.867 RESID 15 (K): CB 32.359 32.359 32.416 -0.057 RESID 15 (K): H 7.117 7.117 7.682 -0.565 RESID 16 (W): N 121.693 121.693 121.419 0.274 RESID 16 (W): HA 4.025 4.025 4.170 -0.145 RESID 16 (W): CA 60.286 60.286 60.503 -0.217 RESID 16 (W): CB 31.113 31.113 29.617 1.496 RESID 16 (W): H 8.646 8.646 8.105 0.541 RESID 17 (E): N 127.710 127.710 116.782 10.928 RESID 17 (E): HA 4.691 4.691 4.346 0.345 RESID 17 (E): CA 56.769 56.769 58.928 -2.159 RESID 17 (E): CB 29.745 29.745 29.402 0.343 RESID 17 (E): H 7.571 7.571 8.213 -0.642 RESID 18 (K): N 115.790 115.790 118.699 -2.909 RESID 18 (K): HA 4.497 4.497 4.193 0.304 RESID 18 (K): CA 55.569 55.569 57.626 -2.057 RESID 18 (K): CB 33.939 33.939 33.324 0.615 RESID 18 (K): H 7.456 7.456 7.369 0.087 RESID 19 (I): N 124.228 124.228 119.989 4.239 RESID 19 (I): HA 3.557 3.557 4.095 -0.538 RESID 19 (I): CA 63.120 63.120 63.661 -0.541 RESID 19 (I): CB 38.182 38.182 37.744 0.438 RESID 19 (I): H 7.633 7.633 8.063 -0.430 RESID 20 (R): N 125.790 125.790 123.646 2.144 RESID 20 (R): HA 4.428 4.428 4.493 -0.065 RESID 20 (R): CA 56.495 56.495 54.810 1.685 RESID 20 (R): CB 31.537 31.537 31.463 0.074 RESID 20 (R): H 8.031 8.031 7.978 0.053 RESID 21 (L): N 120.165 120.165 120.999 -0.834 RESID 21 (L): HA 3.446 3.446 3.822 -0.376 RESID 21 (L): CA 58.235 58.235 57.204 1.031 RESID 21 (L): CB 41.535 41.535 42.034 -0.499 RESID 21 (L): H 7.810 7.810 8.018 -0.208 RESID 22 (R): N 119.540 119.540 115.465 4.075 RESID 22 (R): HA 4.845 4.845 4.676 0.169 RESID 22 (R): CA 52.844 52.844 53.258 -0.414 RESID 22 (R): CB 31.617 31.617 32.488 -0.871 RESID 22 (R): H 8.974 8.974 7.589 1.385 RESID 23 (P): HA 4.360 4.360 4.372 -0.012 RESID 23 (P): CA 63.436 63.436 64.510 -1.074 RESID 23 (P): CB 31.565 31.565 32.134 -0.569 RESID 24 (G): N 112.665 112.665 105.906 6.759 RESID 24 (G): CA 45.805 45.805 43.975 1.830 RESID 24 (G): H 9.138 9.138 7.930 1.208 RESID 25 (G): N 107.978 107.978 108.096 -0.118 RESID 25 (G): CA 44.572 44.572 44.414 0.158 RESID 25 (G): H 8.134 8.134 7.351 0.783 RESID 26 (K): N 117.665 117.665 119.352 -1.687 RESID 26 (K): HA 4.264 4.264 4.495 -0.231 RESID 26 (K): CA 56.853 56.853 56.131 0.722 RESID 26 (K): CB 34.056 34.056 32.828 1.228 RESID 26 (K): H 8.665 8.665 8.338 0.327 RESID 27 (K): N 117.925 117.925 120.156 -2.231 RESID 27 (K): HA 4.311 4.311 4.554 -0.243 RESID 27 (K): CA 57.211 57.211 55.399 1.812 RESID 27 (K): CB 33.878 33.878 34.492 -0.614 RESID 27 (K): H 7.817 7.817 7.679 0.138 RESID 28 (Q): N 122.978 122.978 121.216 1.762 RESID 28 (Q): HA 4.816 4.816 4.271 0.545 RESID 28 (Q): CA 54.473 54.473 55.278 -0.805 RESID 28 (Q): CB 34.054 34.054 29.922 4.132 RESID 28 (Q): H 8.458 8.458 8.309 0.149 RESID 29 (Y): N 119.540 119.540 118.916 0.624 RESID 29 (Y): HA 3.732 3.732 4.508 -0.776 RESID 29 (Y): CA 61.010 61.010 59.960 1.050 RESID 29 (Y): CB 37.216 37.216 39.367 -2.151 RESID 29 (Y): H 7.824 7.824 8.286 -0.462 RESID 30 (K): N 117.978 117.978 120.882 -2.904 RESID 30 (K): HA 5.216 5.216 4.876 0.340 RESID 30 (K): CA 54.065 54.065 54.836 -0.771 RESID 30 (K): CB 38.588 38.588 35.950 2.638 RESID 30 (K): H 10.610 10.610 9.053 1.557 RESID 31 (L): N 128.602 128.602 125.526 3.076 RESID 31 (L): HA 4.181 4.181 4.070 0.111 RESID 31 (L): CA 59.234 59.234 58.002 1.232 RESID 31 (L): CB 41.002 41.002 41.212 -0.210 RESID 31 (L): H 9.991 9.991 8.935 1.056 RESID 32 (K): N 115.165 115.165 118.709 -3.544 RESID 32 (K): HA 4.145 4.145 3.955 0.190 RESID 32 (K): CA 59.097 59.097 59.499 -0.403 RESID 32 (K): CB 31.559 31.559 31.991 -0.432 RESID 32 (K): H 8.399 8.399 8.633 -0.234 RESID 33 (H): N 119.540 119.540 116.867 2.673 RESID 33 (H): HA 4.604 4.604 4.717 -0.113 RESID 33 (H): CA 62.891 62.891 59.139 3.752 RESID 33 (H): CB 32.784 32.784 30.529 2.255 RESID 33 (H): H 8.193 8.193 8.026 0.167 RESID 34 (I): N 119.540 119.540 120.663 -1.123 RESID 34 (I): HA 3.794 3.794 3.885 -0.091 RESID 34 (I): CA 63.848 63.848 64.656 -0.808 RESID 34 (I): CB 36.979 36.979 37.730 -0.751 RESID 34 (I): H 7.898 7.898 7.599 0.299 RESID 35 (V): N 122.040 122.040 119.299 2.741 RESID 35 (V): HA 3.612 3.612 3.857 -0.245 RESID 35 (V): CA 66.746 66.746 65.186 1.560 RESID 35 (V): CB 32.142 32.142 31.143 0.999 RESID 35 (V): H 7.706 7.706 8.493 -0.787 RESID 36 (W): N 119.986 119.986 122.224 -2.238 RESID 36 (W): HA 4.233 4.233 4.218 0.015 RESID 36 (W): CA 62.110 62.110 61.827 0.283 RESID 36 (W): CB 28.412 28.412 29.273 -0.862 RESID 36 (W): H 8.452 8.452 7.983 0.469 RESID 37 (A): N 120.478 120.478 118.462 2.016 RESID 37 (A): HA 3.390 3.390 3.822 -0.432 RESID 37 (A): CA 55.113 55.113 54.655 0.458 RESID 37 (A): CB 17.430 17.430 18.126 -0.696 RESID 37 (A): H 8.311 8.311 7.972 0.339 RESID 38 (S): N 111.415 111.415 114.955 -3.540 RESID 38 (S): HA 3.906 3.906 4.106 -0.201 RESID 38 (S): CA 62.801 62.801 61.536 1.265 RESID 38 (S): CB 62.829 62.829 62.997 -0.168 RESID 38 (S): H 8.259 8.259 7.624 0.635 RESID 39 (R): N 119.852 119.852 120.210 -0.358 RESID 39 (R): HA 4.146 4.146 4.105 0.041 RESID 39 (R): CA 58.410 58.410 58.940 -0.530 RESID 39 (R): CB 30.008 30.008 30.309 -0.301 RESID 39 (R): H 7.559 7.559 7.931 -0.372 RESID 40 (E): N 121.102 121.102 119.486 1.616 RESID 40 (E): HA 3.787 3.787 3.908 -0.121 RESID 40 (E): CA 58.281 58.281 58.109 0.172 RESID 40 (E): CB 29.674 29.674 29.093 0.581 RESID 40 (E): H 8.222 8.222 7.355 0.867 RESID 41 (L): N 117.040 117.040 120.502 -3.462 RESID 41 (L): HA 3.953 3.953 4.144 -0.191 RESID 41 (L): CA 58.323 58.323 57.837 0.486 RESID 41 (L): CB 40.180 40.180 42.097 -1.917 RESID 41 (L): H 8.016 8.016 7.755 0.261 RESID 42 (E): N 117.352 117.352 118.814 -1.462 RESID 42 (E): HA 4.127 4.127 4.074 0.053 RESID 42 (E): CA 59.571 59.571 59.004 0.567 RESID 42 (E): CB 29.665 29.665 29.310 0.355 RESID 42 (E): H 7.559 7.559 7.666 -0.107 RESID 43 (R): N 119.540 119.540 118.754 0.786 RESID 43 (R): HA 4.042 4.042 4.015 0.027 RESID 43 (R): CA 58.490 58.490 58.105 0.385 RESID 43 (R): CB 29.665 29.665 30.036 -0.371 RESID 43 (R): H 7.647 7.647 7.482 0.165 RESID 44 (F): N 117.665 117.665 118.525 -0.860 RESID 44 (F): HA 4.614 4.614 4.664 -0.050 RESID 44 (F): CA 57.358 57.358 56.566 0.792 RESID 44 (F): CB 39.166 39.166 38.243 0.923 RESID 44 (F): H 7.529 7.529 7.607 -0.078 RESID 45 (A): N 118.915 118.915 119.988 -1.073 RESID 45 (A): HA 4.015 4.015 3.932 0.083 RESID 45 (A): CA 53.414 53.414 53.383 0.031 RESID 45 (A): CB 16.279 16.279 17.062 -0.783 RESID 45 (A): H 7.928 7.928 7.724 0.204 RESID 46 (V): N 119.540 119.540 118.808 0.732 RESID 46 (V): HA 4.095 4.095 4.145 -0.050 RESID 46 (V): CA 60.821 60.821 61.145 -0.324 RESID 46 (V): CB 33.366 33.366 32.720 0.646 RESID 46 (V): H 7.765 7.765 7.694 0.071 RESID 47 (N): N 125.790 125.790 127.435 -1.645 RESID 47 (N): HA 4.646 4.646 4.702 -0.056 RESID 47 (N): CA 50.997 50.997 52.261 -1.264 RESID 47 (N): CB 39.086 39.086 38.647 0.439 RESID 47 (N): H 8.399 8.399 8.924 -0.525 RESID 48 (P): HA 4.222 4.222 4.422 -0.200 RESID 48 (P): CA 64.314 64.314 64.625 -0.311 RESID 48 (P): CB 31.740 31.740 31.944 -0.204 RESID 49 (G): N 108.290 108.290 107.584 0.706 RESID 49 (G): CA 46.530 46.530 46.245 0.285 RESID 49 (G): H 8.620 8.620 8.646 -0.026 RESID 50 (L): N 121.728 121.728 121.496 0.232 RESID 50 (L): HA 4.146 4.146 4.140 0.006 RESID 50 (L): CA 57.241 57.241 56.092 1.149 RESID 50 (L): CB 41.563 41.563 41.789 -0.226 RESID 50 (L): H 7.765 7.765 7.519 0.246 RESID 51 (L): N 112.040 112.040 117.771 -5.731 RESID 51 (L): HA 4.238 4.238 4.145 0.093 RESID 51 (L): CA 56.507 56.507 57.063 -0.556 RESID 51 (L): CB 42.490 42.490 41.942 0.548 RESID 51 (L): H 7.412 7.412 7.635 -0.223 RESID 52 (E): N 114.540 114.540 113.773 0.767 RESID 52 (E): HA 4.055 4.055 4.385 -0.330 RESID 52 (E): CA 58.384 58.384 55.183 3.201 RESID 52 (E): CB 31.058 31.058 29.510 1.548 RESID 52 (E): H 7.500 7.500 7.520 -0.020 RESID 53 (T): N 122.978 122.978 112.733 10.245 RESID 53 (T): HA 4.402 4.402 4.525 -0.123 RESID 53 (T): CA 58.306 58.306 60.465 -2.159 RESID 53 (T): CB 73.222 73.222 72.016 1.206 RESID 53 (T): H 7.235 7.235 7.677 -0.442 RESID 54 (S): N 119.228 119.228 122.330 -3.102 RESID 54 (S): HA 4.043 4.043 4.325 -0.282 RESID 54 (S): CA 62.657 62.657 61.648 1.008 RESID 54 (S): CB 62.562 62.562 62.816 -0.254 RESID 54 (S): H 9.313 9.313 8.919 0.394 RESID 55 (E): N 121.233 121.233 121.195 0.038 RESID 55 (E): HA 4.069 4.069 4.326 -0.257 RESID 55 (E): CA 59.675 59.675 58.323 1.352 RESID 55 (E): CB 28.999 28.999 29.615 -0.616 RESID 55 (E): H 8.975 8.975 8.626 0.349 RESID 56 (G): N 110.790 110.790 108.908 1.882 RESID 56 (G): CA 47.866 47.866 47.396 0.470 RESID 56 (G): H 8.517 8.517 8.158 0.359 RESID 57 (C): N 118.602 118.602 120.757 -2.155 RESID 57 (C): HA 4.020 4.020 4.092 -0.072 RESID 57 (C): CA 64.602 64.602 63.552 1.050 RESID 57 (C): CB 47.795 47.795 27.001 20.794 RESID 57 (C): H 8.122 8.122 7.944 0.178 RESID 58 (R): N 119.540 119.540 117.648 1.892 RESID 58 (R): HA 3.550 3.550 3.508 0.042 RESID 58 (R): CA 59.707 59.707 59.273 0.434 RESID 58 (R): CB 29.449 29.449 29.941 -0.492 RESID 58 (R): H 8.488 8.488 7.901 0.587 RESID 59 (Q): N 119.852 119.852 118.222 1.630 RESID 59 (Q): HA 4.052 4.052 4.114 -0.062 RESID 59 (Q): CA 59.400 59.400 58.640 0.760 RESID 59 (Q): CB 28.234 28.234 29.174 -0.940 RESID 59 (Q): H 8.016 8.016 7.560 0.456 RESID 60 (I): N 120.790 120.790 121.081 -0.291 RESID 60 (I): HA 3.611 3.611 3.644 -0.033 RESID 60 (I): CA 65.590 65.590 65.333 0.257 RESID 60 (I): CB 37.850 37.850 37.834 0.016 RESID 60 (I): H 8.163 8.163 8.408 -0.245 RESID 61 (L): N 118.915 118.915 117.969 0.946 RESID 61 (L): HA 3.895 3.895 4.124 -0.229 RESID 61 (L): CA 58.654 58.654 57.340 1.314 RESID 61 (L): CB 40.776 40.776 41.228 -0.452 RESID 61 (L): H 8.370 8.370 8.579 -0.209 RESID 62 (G): N 104.332 104.332 107.209 -2.877 RESID 62 (G): CA 47.184 47.184 46.735 0.449 RESID 62 (G): H 7.883 7.883 7.883 0.000 RESID 63 (Q): N 119.852 119.852 119.068 0.784 RESID 63 (Q): HA 4.152 4.152 4.224 -0.072 RESID 63 (Q): CA 57.994 57.994 58.233 -0.239 RESID 63 (Q): CB 29.199 29.199 29.071 0.128 RESID 63 (Q): H 7.795 7.795 7.513 0.282 RESID 64 (L): N 117.040 117.040 119.546 -2.506 RESID 64 (L): HA 4.281 4.281 4.095 0.186 RESID 64 (L): CA 56.101 56.101 56.603 -0.502 RESID 64 (L): CB 44.243 44.243 41.883 2.360 RESID 64 (L): H 8.252 8.252 7.444 0.808 RESID 65 (Q): N 118.915 118.915 119.674 -0.759 RESID 65 (Q): HA 3.779 3.779 3.874 -0.095 RESID 65 (Q): CA 61.547 61.547 60.466 1.081 RESID 65 (Q): CB 25.864 25.864 26.381 -0.517 RESID 65 (Q): H 8.104 8.104 8.339 -0.235 RESID 66 (P): HA 4.383 4.383 4.364 0.019 RESID 66 (P): CA 65.917 65.917 64.911 1.006 RESID 66 (P): CB 31.099 31.099 31.162 -0.063 RESID 67 (S): N 111.415 111.415 113.376 -1.961 RESID 67 (S): HA 4.493 4.493 4.349 0.144 RESID 67 (S): CA 59.696 59.696 60.117 -0.421 RESID 67 (S): CB 64.031 64.031 63.027 1.004 RESID 67 (S): H 7.824 7.824 7.551 0.273 RESID 68 (L): N 121.102 121.102 121.829 -0.727 RESID 68 (L): HA 3.816 3.816 3.815 0.001 RESID 68 (L): CA 57.948 57.948 57.938 0.010 RESID 68 (L): CB 41.769 41.769 41.302 0.467 RESID 68 (L): H 7.647 7.647 7.956 -0.309 RESID 69 (Q): N 116.415 116.415 119.204 -2.789 RESID 69 (Q): HA 4.069 4.069 4.077 -0.008 RESID 69 (Q): CA 58.470 58.470 58.453 0.017 RESID 69 (Q): CB 28.428 28.428 28.829 -0.401 RESID 69 (Q): H 8.060 8.060 8.459 -0.399 RESID 70 (T): N 106.728 106.728 109.522 -2.794 RESID 70 (T): HA 4.481 4.481 4.553 -0.072 RESID 70 (T): CA 61.291 61.291 60.464 0.827 RESID 70 (T): CB 69.415 69.415 68.647 0.768 RESID 70 (T): H 7.515 7.515 7.713 -0.198 RESID 71 (G): N 109.540 109.540 109.928 -0.388 RESID 71 (G): CA 45.553 45.553 44.002 1.551 RESID 71 (G): H 7.692 7.692 7.343 0.349 RESID 72 (S): N 114.540 114.540 115.149 -0.609 RESID 72 (S): HA 4.625 4.625 4.631 -0.006 RESID 72 (S): CA 57.319 57.319 56.930 0.389 RESID 72 (S): CB 64.599 64.599 64.996 -0.397 RESID 72 (S): H 8.045 8.045 7.975 0.070 RESID 73 (E): N 124.228 124.228 120.760 3.468 RESID 73 (E): HA 4.087 4.087 4.030 0.057 RESID 73 (E): CA 59.380 59.380 59.788 -0.408 RESID 73 (E): CB 29.302 29.302 29.642 -0.340 RESID 73 (E): H 9.092 9.092 8.958 0.134 RESID 74 (E): N 120.165 120.165 119.292 0.873 RESID 74 (E): HA 4.289 4.289 4.379 -0.090 RESID 74 (E): CA 60.228 60.228 59.545 0.683 RESID 74 (E): CB 29.462 29.462 29.614 -0.152 RESID 74 (E): H 8.665 8.665 7.902 0.763 RESID 75 (L): N 121.415 121.415 120.320 1.095 RESID 75 (L): HA 4.161 4.161 4.031 0.130 RESID 75 (L): CA 57.953 57.953 58.139 -0.186 RESID 75 (L): CB 41.268 41.268 42.012 -0.744 RESID 75 (L): H 7.765 7.765 7.691 0.074 RESID 76 (R): N 119.228 119.228 119.121 0.107 RESID 76 (R): HA 3.933 3.933 4.013 -0.080 RESID 76 (R): CA 59.682 59.682 60.044 -0.361 RESID 76 (R): CB 29.197 29.197 30.260 -1.063 RESID 76 (R): H 7.868 7.868 8.268 -0.400 RESID 77 (S): N 114.228 114.228 115.941 -1.713 RESID 77 (S): HA 4.263 4.263 4.198 0.065 RESID 77 (S): CA 62.668 62.668 62.648 0.020 RESID 77 (S): CB 62.849 62.849 62.871 -0.022 RESID 77 (S): H 8.576 8.576 8.219 0.357 RESID 78 (L): N 125.790 125.790 123.210 2.580 RESID 78 (L): HA 4.421 4.421 4.298 0.123 RESID 78 (L): CA 58.962 58.962 58.131 0.831 RESID 78 (L): CB 42.043 42.043 41.301 0.742 RESID 78 (L): H 8.458 8.458 8.186 0.272 RESID 79 (Y): N 119.852 119.852 119.609 0.243 RESID 79 (Y): HA 3.661 3.661 4.079 -0.418 RESID 79 (Y): CA 62.802 62.802 61.689 1.113 RESID 79 (Y): CB 39.194 39.194 38.345 0.849 RESID 79 (Y): H 8.694 8.694 8.096 0.598 RESID 80 (N): N 117.040 117.040 117.275 -0.235 RESID 80 (N): HA 4.284 4.284 4.487 -0.203 RESID 80 (N): CA 55.787 55.787 56.237 -0.451 RESID 80 (N): CB 37.839 37.839 38.022 -0.183 RESID 80 (N): H 8.871 8.871 7.937 0.934 RESID 81 (T): N 115.790 115.790 118.695 -2.905 RESID 81 (T): HA 3.945 3.945 4.336 -0.391 RESID 81 (T): CA 67.855 67.855 66.856 0.999 RESID 81 (T): CB 69.140 69.140 68.963 0.177 RESID 81 (T): H 8.119 8.119 8.129 -0.010 RESID 82 (I): N 121.102 121.102 120.844 0.258 RESID 82 (I): HA 3.668 3.668 3.836 -0.168 RESID 82 (I): CA 64.520 64.520 65.063 -0.543 RESID 82 (I): CB 36.486 36.486 37.263 -0.777 RESID 82 (I): H 8.090 8.090 8.820 -0.730 RESID 83 (A): N 125.165 125.165 122.880 2.285 RESID 83 (A): HA 3.891 3.891 3.963 -0.072 RESID 83 (A): CA 55.855 55.855 55.093 0.762 RESID 83 (A): CB 17.848 17.848 18.102 -0.254 RESID 83 (A): H 8.782 8.782 7.298 1.484 RESID 84 (V): N 117.665 117.665 119.765 -2.100 RESID 84 (V): HA 3.328 3.328 3.634 -0.306 RESID 84 (V): CA 67.465 67.465 66.497 0.968 RESID 84 (V): CB 30.695 30.695 30.849 -0.154 RESID 84 (V): H 7.795 7.795 7.626 0.169 RESID 85 (L): N 122.040 122.040 119.929 2.111 RESID 85 (L): HA 3.815 3.815 3.931 -0.116 RESID 85 (L): CA 58.310 58.310 57.982 0.328 RESID 85 (L): CB 42.148 42.148 41.628 0.520 RESID 85 (L): H 8.163 8.163 8.287 -0.124 RESID 86 (Y): N 118.915 118.915 120.037 -1.122 RESID 86 (Y): HA 3.912 3.912 4.062 -0.150 RESID 86 (Y): CA 62.818 62.818 60.724 2.094 RESID 86 (Y): CB 38.287 38.287 37.862 0.425 RESID 86 (Y): H 9.062 9.062 7.448 1.614 RESID 87 (C): N 116.102 116.102 116.865 -0.763 RESID 87 (C): HA 3.794 3.794 3.633 0.161 RESID 87 (C): CA 65.966 65.966 63.924 2.042 RESID 87 (C): CB 46.557 46.557 27.389 19.168 RESID 87 (C): H 7.515 7.515 7.992 -0.477 RESID 88 (V): N 119.978 119.978 118.366 1.612 RESID 88 (V): HA 3.878 3.878 3.790 0.088 RESID 88 (V): CA 66.446 66.446 65.607 0.839 RESID 88 (V): CB 31.496 31.496 31.047 0.450 RESID 88 (V): H 8.448 8.448 7.634 0.814 RESID 89 (H): N 118.915 118.915 116.012 2.903 RESID 89 (H): HA 4.875 4.875 4.646 0.229 RESID 89 (H): CA 57.120 57.120 56.440 0.680 RESID 89 (H): CB 29.083 29.083 29.520 -0.437 RESID 89 (H): H 8.797 8.797 7.501 1.296 RESID 90 (Q): N 116.728 116.728 117.934 -1.206 RESID 90 (Q): HA 4.385 4.385 4.384 0.001 RESID 90 (Q): CA 55.289 55.289 54.212 1.077 RESID 90 (Q): CB 30.952 30.952 28.164 2.788 RESID 90 (Q): H 7.986 7.986 7.345 0.641 RESID 91 (R): N 115.165 115.165 114.815 0.350 RESID 91 (R): HA 4.013 4.013 3.896 0.117 RESID 91 (R): CA 57.183 57.183 57.038 0.145 RESID 91 (R): CB 26.049 26.049 26.900 -0.851 RESID 91 (R): H 7.883 7.883 7.722 0.161 RESID 92 (I): N 120.087 120.087 119.682 0.405 RESID 92 (I): HA 3.985 3.985 4.076 -0.091 RESID 92 (I): CA 60.656 60.656 60.939 -0.283 RESID 92 (I): CB 38.930 38.930 39.243 -0.313 RESID 92 (I): H 8.335 8.335 8.054 0.281 RESID 93 (D): N 129.228 129.228 125.970 3.258 RESID 93 (D): HA 4.485 4.485 5.040 -0.555 RESID 93 (D): CA 55.043 55.043 53.217 1.826 RESID 93 (D): CB 40.396 40.396 42.373 -1.977 RESID 93 (D): H 8.620 8.620 8.454 0.166 RESID 94 (V): N 115.790 115.790 117.499 -1.709 RESID 94 (V): HA 4.633 4.633 4.675 -0.042 RESID 94 (V): CA 59.120 59.120 59.134 -0.014 RESID 94 (V): CB 35.512 35.512 34.102 1.410 RESID 94 (V): H 7.751 7.751 8.160 -0.409 RESID 95 (K): N 118.915 118.915 119.190 -0.275 RESID 95 (K): HA 4.393 4.393 4.522 -0.129 RESID 95 (K): CA 56.671 56.671 57.002 -0.331 RESID 95 (K): CB 34.008 34.008 35.208 -1.200 RESID 95 (K): H 9.239 9.239 8.718 0.521 RESID 96 (D): N 112.040 112.040 114.003 -1.963 RESID 96 (D): HA 5.562 5.562 5.389 0.173 RESID 96 (D): CA 52.829 52.829 52.791 0.037 RESID 96 (D): CB 44.604 44.604 43.151 1.453 RESID 96 (D): H 7.412 7.412 7.595 -0.183 RESID 97 (T): N 109.540 109.540 114.371 -4.831 RESID 97 (T): HA 3.661 3.661 4.129 -0.468 RESID 97 (T): CA 65.947 65.947 66.666 -0.719 RESID 97 (T): CB 70.285 70.285 69.086 1.199 RESID 97 (T): H 7.250 7.250 8.204 -0.954 RESID 98 (K): N 121.102 121.102 122.479 -1.377 RESID 98 (K): HA 3.945 3.945 3.972 -0.027 RESID 98 (K): CA 59.628 59.628 59.826 -0.198 RESID 98 (K): CB 31.927 31.927 31.944 -0.017 RESID 98 (K): H 7.868 7.868 8.527 -0.659 RESID 99 (E): N 119.228 119.228 118.827 0.401 RESID 99 (E): HA 4.077 4.077 4.080 -0.003 RESID 99 (E): CA 59.795 59.795 59.286 0.509 RESID 99 (E): CB 30.246 30.246 29.813 0.433 RESID 99 (E): H 8.384 8.384 8.423 -0.039 RESID 100 (A): N 118.915 118.915 123.008 -4.093 RESID 100 (A): HA 4.386 4.386 4.057 0.329 RESID 100 (A): CA 55.396 55.396 55.015 0.381 RESID 100 (A): CB 19.759 19.759 18.466 1.293 RESID 100 (A): H 7.382 7.382 7.467 -0.085 RESID 101 (L): N 117.978 117.978 118.102 -0.124 RESID 101 (L): HA 4.020 4.020 3.864 0.156 RESID 101 (L): CA 57.975 57.975 58.181 -0.206 RESID 101 (L): CB 41.493 41.493 41.677 -0.184 RESID 101 (L): H 8.119 8.119 8.589 -0.470 RESID 102 (D): N 120.478 120.478 118.697 1.781 RESID 102 (D): HA 4.367 4.367 4.394 -0.027 RESID 102 (D): CA 57.352 57.352 57.713 -0.361 RESID 102 (D): CB 39.722 39.722 40.624 -0.902 RESID 102 (D): H 8.679 8.679 7.769 0.910 RESID 103 (K): N 120.165 120.165 118.755 1.410 RESID 103 (K): HA 4.164 4.164 4.104 0.060 RESID 103 (K): CA 58.364 58.364 59.075 -0.711 RESID 103 (K): CB 31.532 31.532 32.299 -0.767 RESID 103 (K): H 8.207 8.207 7.683 0.524 RESID 104 (I): N 119.852 119.852 119.168 0.684 RESID 104 (I): HA 3.810 3.810 4.017 -0.207 RESID 104 (I): CA 64.608 64.608 64.542 0.066 RESID 104 (I): CB 37.434 37.434 38.292 -0.858 RESID 104 (I): H 8.163 8.163 7.714 0.449 RESID 105 (E): N 121.415 121.415 121.455 -0.040 RESID 105 (E): HA 4.035 4.035 4.022 0.013 RESID 105 (E): CA 59.634 59.634 59.831 -0.197 RESID 105 (E): CB 32.756 32.756 29.887 2.869 RESID 105 (E): H 8.001 8.001 8.061 -0.060 RESID 106 (E): N 119.228 119.228 119.150 0.078 RESID 106 (E): HA 4.090 4.090 4.097 -0.007 RESID 106 (E): CA 59.267 59.267 59.455 -0.188 RESID 106 (E): CB 29.597 29.597 29.765 -0.168 RESID 106 (E): H 8.031 8.031 8.413 -0.382 RESID 107 (E): N 118.915 118.915 118.625 0.290 RESID 107 (E): HA 4.073 4.073 4.074 -0.001 RESID 107 (E): CA 59.341 59.341 59.374 -0.034 RESID 107 (E): CB 29.870 29.870 29.636 0.234 RESID 107 (E): H 8.016 8.016 7.658 0.358 RESID 108 (Q): N 118.290 118.290 118.052 0.238 RESID 108 (Q): HA 4.147 4.147 4.188 -0.041 RESID 108 (Q): CA 58.407 58.407 58.102 0.305 RESID 108 (Q): CB 28.845 28.845 28.742 0.103 RESID 108 (Q): H 8.252 8.252 7.569 0.683 RESID 109 (N): N 118.290 118.290 119.137 -0.847 RESID 109 (N): HA 4.617 4.617 4.409 0.208 RESID 109 (N): CA 54.882 54.882 56.480 -1.598 RESID 109 (N): CB 38.525 38.525 38.543 -0.018 RESID 109 (N): H 8.252 8.252 7.990 0.262 RESID 110 (K): N 120.478 120.478 119.230 1.248 RESID 110 (K): HA 4.230 4.230 4.078 0.152 RESID 110 (K): CA 58.311 58.311 59.285 -0.974 RESID 110 (K): CB 32.691 32.691 32.215 0.476 RESID 110 (K): H 8.031 8.031 7.658 0.373 RESID 111 (S): N 114.540 114.540 115.378 -0.838 RESID 111 (S): HA 4.368 4.368 4.188 0.180 RESID 111 (S): CA 59.764 59.764 61.118 -1.354 RESID 111 (S): CB 63.442 63.442 62.918 0.524 RESID 111 (S): H 8.031 8.031 7.810 0.221 RESID 112 (K): N 122.040 122.040 120.707 1.333 RESID 112 (K): HA 4.245 4.245 4.094 0.151 RESID 112 (K): CA 57.329 57.329 58.747 -1.418 RESID 112 (K): CB 32.775 32.775 32.289 0.486 RESID 112 (K): H 7.957 7.957 7.497 0.460 RESID 113 (K): N 120.790 120.790 117.041 3.749 RESID 113 (K): HA 4.150 4.150 4.114 0.036 RESID 113 (K): CA 59.134 59.134 58.822 0.312 RESID 113 (K): CB 32.766 32.766 32.614 0.152 RESID 113 (K): H 8.016 8.016 7.601 0.415 RESID 114 (K): N 121.728 121.728 117.539 4.189 RESID 114 (K): HA 4.263 4.263 4.243 0.020 RESID 114 (K): CA 57.185 57.185 58.097 -0.912 RESID 114 (K): CB 32.857 32.857 32.916 -0.059 RESID 114 (K): H 8.119 8.119 7.682 0.437 RESID 115 (A): N 124.228 124.228 120.613 3.615 RESID 115 (A): HA 4.268 4.268 4.457 -0.189 RESID 115 (A): CA 53.035 53.035 52.208 0.827 RESID 115 (A): CB 19.038 19.038 18.254 0.784 RESID 115 (A): H 8.178 8.178 7.737 0.441 RESID 116 (Q): N 119.228 119.228 117.540 1.688 RESID 116 (Q): HA 4.248 4.248 4.436 -0.188 RESID 116 (Q): CA 56.549 56.549 56.331 0.218 RESID 116 (Q): H 8.237 8.237 7.702 0.535 RESID 117 (Q): N 120.478 120.478 118.401 2.077 RESID 117 (Q): HA 4.269 4.269 4.401 -0.132 RESID 117 (Q): CA 56.324 56.324 57.066 -0.742 RESID 117 (Q): CB 29.606 29.606 29.713 -0.107 RESID 117 (Q): H 8.266 8.266 8.487 -0.221 RESID 118 (A): N 124.852 124.852 122.671 2.181 RESID 118 (A): HA 4.276 4.276 4.296 -0.020 RESID 118 (A): CA 52.837 52.837 53.921 -1.084 RESID 118 (A): CB 19.062 19.062 18.662 0.400 RESID 118 (A): H 8.266 8.266 8.321 -0.055 RESID 119 (A): N 122.978 122.978 119.370 3.608 RESID 119 (A): HA 4.294 4.294 4.418 -0.124 RESID 119 (A): CA 52.637 52.637 51.509 1.128 RESID 119 (A): CB 19.201 19.201 17.146 2.055 RESID 119 (A): H 8.163 8.163 8.219 -0.056 RESID 120 (A): N 122.665 122.665 121.397 1.268 RESID 120 (A): HA 4.277 4.277 4.589 -0.312 RESID 120 (A): CA 52.736 52.736 52.562 0.174 RESID 120 (A): CB 19.167 19.167 19.558 -0.391 RESID 120 (A): H 8.163 8.163 7.548 0.615 RESID 121 (D): N 119.228 119.228 120.055 -0.827 RESID 121 (D): HA 4.682 4.682 4.689 -0.007 RESID 121 (D): CA 54.264 54.264 53.978 0.286 RESID 121 (D): CB 41.128 41.128 41.335 -0.207 RESID 121 (D): H 8.252 8.252 8.297 -0.045 RESID 122 (T): N 113.602 113.602 113.467 0.135 RESID 122 (T): HA 4.358 4.358 4.325 0.033 RESID 122 (T): CA 61.971 61.971 62.891 -0.920 RESID 122 (T): CB 69.586 69.586 69.313 0.273 RESID 122 (T): H 8.075 8.075 7.820 0.255 RESID 123 (G): N 110.478 110.478 114.593 -4.115 RESID 123 (G): CA 45.603 45.603 45.202 0.401 RESID 123 (G): H 8.414 8.414 8.715 -0.301 RESID 124 (N): N 118.602 118.602 119.990 -1.388 RESID 124 (N): HA 4.608 4.608 4.536 0.072 RESID 124 (N): CA 54.733 54.733 52.855 1.878 RESID 124 (N): CB 38.538 38.538 39.093 -0.555 RESID 124 (N): H 8.266 8.266 8.309 -0.043 RESID 125 (N): N 119.228 119.228 117.585 1.643 RESID 125 (N): HA 4.724 4.724 4.668 0.056 RESID 125 (N): CA 53.453 53.453 53.588 -0.135 RESID 125 (N): CB 38.813 38.813 39.046 -0.233 RESID 125 (N): H 8.443 8.443 8.467 -0.024 RESID 126 (S): N 115.790 115.790 119.138 -3.348 RESID 126 (S): HA 4.388 4.388 4.478 -0.090 RESID 126 (S): CA 58.851 58.851 57.685 1.166 RESID 126 (S): CB 63.926 63.926 64.683 -0.757 RESID 126 (S): H 8.266 8.266 8.272 -0.006 RESID 127 (Q): N 121.728 121.728 119.832 1.896 RESID 127 (Q): HA 4.323 4.323 4.632 -0.309 RESID 127 (Q): CA 56.223 56.223 55.396 0.827 RESID 127 (Q): CB 29.168 29.168 30.077 -0.909 RESID 127 (Q): H 8.355 8.355 8.404 -0.049 RESID 128 (V): N 119.852 119.852 121.808 -1.956 RESID 128 (V): HA 4.109 4.109 4.305 -0.196 RESID 128 (V): CA 62.665 62.665 61.672 0.993 RESID 128 (V): CB 32.769 32.769 33.120 -0.351 RESID 128 (V): H 7.986 7.986 8.173 -0.187 RESID 129 (S): N 117.978 117.978 122.351 -4.373 RESID 129 (S): HA 4.136 4.136 4.654 -0.518 RESID 129 (S): CA 58.404 58.404 58.435 -0.031 RESID 129 (S): CB 63.755 63.755 65.101 -1.346 RESID 129 (S): H 8.252 8.252 8.705 -0.453 RESID 130 (Q): N 121.728 121.728 119.589 2.139 RESID 130 (Q): HA 4.355 4.355 4.650 -0.295 RESID 130 (Q): CA 56.150 56.150 54.977 1.173 RESID 130 (Q): CB 29.373 29.373 30.409 -1.036 RESID 130 (Q): H 8.355 8.355 8.707 -0.352 RESID 131 (N): N 118.290 118.290 118.638 -0.348 RESID 131 (N): HA 4.632 4.632 5.047 -0.415 RESID 131 (N): CA 53.568 53.568 53.077 0.491 RESID 131 (N): H 8.252 8.252 8.749 -0.497 N HA C CA CB H RESID 4 (R): -4.659 -0.216 ----- 0.255 -0.175 -0.112 RESID 5 (A): -3.824 -0.265 ----- 0.809 -0.584 -0.147 RESID 6 (S): -3.752 -0.042 ----- -0.673 -0.576 -0.463 RESID 7 (V): 0.551 -0.274 ----- 2.061 -0.235 0.225 RESID 8 (L): -2.333 0.101 ----- -0.564 1.256 -0.089 RESID 9 (S): -1.503 0.248 ----- -0.624 0.724 0.347 RESID 10 (G): 0.934 ----- ----- 0.667 ----- 0.259 RESID 11 (G): 1.230 ----- ----- 0.243 ----- 0.908 RESID 12 (E): -1.952 -0.043 ----- 0.317 1.828 0.168 RESID 13 (L): -0.334 0.051 ----- -0.219 -0.816 -0.004 RESID 14 (D): -2.731 0.061 ----- -0.480 0.339 -0.179 RESID 15 (K): -4.311 -0.021 ----- -0.867 -0.057 -0.565 RESID 16 (W): 0.274 -0.145 ----- -0.217 1.496 0.541 RESID 17 (E): 10.928 0.345 ----- -2.159 0.343 -0.642 RESID 18 (K): -2.909 0.304 ----- -2.057 0.615 0.087 RESID 19 (I): 4.239 -0.538 ----- -0.541 0.438 -0.430 RESID 20 (R): 2.144 -0.065 ----- 1.685 0.074 0.053 RESID 21 (L): -0.834 -0.376 ----- 1.031 -0.499 -0.208 RESID 22 (R): 4.075 0.169 ----- -0.414 -0.871 1.385 RESID 23 (P): ----- -0.012 ----- -1.074 -0.569 ----- RESID 24 (G): 6.759 ----- ----- 1.830 ----- 1.208 RESID 25 (G): -0.118 ----- ----- 0.158 ----- 0.783 RESID 26 (K): -1.687 -0.231 ----- 0.722 1.228 0.327 RESID 27 (K): -2.231 -0.243 ----- 1.812 -0.614 0.138 RESID 28 (Q): 1.762 0.545 ----- -0.805 4.132 0.149 RESID 29 (Y): 0.624 -0.776 ----- 1.050 -2.151 -0.462 RESID 30 (K): -2.904 0.340 ----- -0.771 2.638 1.557 RESID 31 (L): 3.076 0.111 ----- 1.232 -0.210 1.056 RESID 32 (K): -3.544 0.190 ----- -0.403 -0.432 -0.234 RESID 33 (H): 2.673 -0.113 ----- 3.752 2.255 0.167 RESID 34 (I): -1.123 -0.091 ----- -0.808 -0.751 0.299 RESID 35 (V): 2.741 -0.245 ----- 1.560 0.999 -0.787 RESID 36 (W): -2.238 0.015 ----- 0.283 -0.862 0.469 RESID 37 (A): 2.016 -0.432 ----- 0.458 -0.696 0.339 RESID 38 (S): -3.540 -0.201 ----- 1.265 -0.168 0.635 RESID 39 (R): -0.358 0.041 ----- -0.530 -0.301 -0.372 RESID 40 (E): 1.616 -0.121 ----- 0.172 0.581 0.867 RESID 41 (L): -3.462 -0.191 ----- 0.486 -1.917 0.261 RESID 42 (E): -1.462 0.053 ----- 0.567 0.355 -0.107 RESID 43 (R): 0.786 0.027 ----- 0.385 -0.371 0.165 RESID 44 (F): -0.860 -0.050 ----- 0.792 0.923 -0.078 RESID 45 (A): -1.073 0.083 ----- 0.031 -0.783 0.204 RESID 46 (V): 0.732 -0.050 ----- -0.324 0.646 0.071 RESID 47 (N): -1.645 -0.056 ----- -1.264 0.439 -0.525 RESID 48 (P): ----- -0.200 ----- -0.311 -0.204 ----- RESID 49 (G): 0.706 ----- ----- 0.285 ----- -0.026 RESID 50 (L): 0.232 0.006 ----- 1.149 -0.226 0.246 RESID 51 (L): -5.731 0.093 ----- -0.556 0.548 -0.223 RESID 52 (E): 0.767 -0.330 ----- 3.201 1.548 -0.020 RESID 53 (T): 10.245 -0.123 ----- -2.159 1.206 -0.442 RESID 54 (S): -3.102 -0.282 ----- 1.008 -0.254 0.394 RESID 55 (E): 0.038 -0.257 ----- 1.352 -0.616 0.349 RESID 56 (G): 1.882 ----- ----- 0.470 ----- 0.359 RESID 57 (C): -2.155 -0.072 ----- 1.050 20.794 0.178 RESID 58 (R): 1.892 0.042 ----- 0.434 -0.492 0.587 RESID 59 (Q): 1.630 -0.062 ----- 0.760 -0.940 0.456 RESID 60 (I): -0.291 -0.033 ----- 0.257 0.016 -0.245 RESID 61 (L): 0.946 -0.229 ----- 1.314 -0.452 -0.209 RESID 62 (G): -2.877 ----- ----- 0.449 ----- 0.000 RESID 63 (Q): 0.784 -0.072 ----- -0.239 0.128 0.282 RESID 64 (L): -2.506 0.186 ----- -0.502 2.360 0.808 RESID 65 (Q): -0.759 -0.095 ----- 1.081 -0.517 -0.235 RESID 66 (P): ----- 0.019 ----- 1.006 -0.063 ----- RESID 67 (S): -1.961 0.144 ----- -0.421 1.004 0.273 RESID 68 (L): -0.727 0.001 ----- 0.010 0.467 -0.309 RESID 69 (Q): -2.789 -0.008 ----- 0.017 -0.401 -0.399 RESID 70 (T): -2.794 -0.072 ----- 0.827 0.768 -0.198 RESID 71 (G): -0.388 ----- ----- 1.551 ----- 0.349 RESID 72 (S): -0.609 -0.006 ----- 0.389 -0.397 0.070 RESID 73 (E): 3.468 0.057 ----- -0.408 -0.340 0.134 RESID 74 (E): 0.873 -0.090 ----- 0.683 -0.152 0.763 RESID 75 (L): 1.095 0.130 ----- -0.186 -0.744 0.074 RESID 76 (R): 0.107 -0.080 ----- -0.361 -1.063 -0.400 RESID 77 (S): -1.713 0.065 ----- 0.020 -0.022 0.357 RESID 78 (L): 2.580 0.123 ----- 0.831 0.742 0.272 RESID 79 (Y): 0.243 -0.418 ----- 1.113 0.849 0.598 RESID 80 (N): -0.235 -0.203 ----- -0.451 -0.183 0.934 RESID 81 (T): -2.905 -0.391 ----- 0.999 0.177 -0.010 RESID 82 (I): 0.258 -0.168 ----- -0.543 -0.777 -0.730 RESID 83 (A): 2.285 -0.072 ----- 0.762 -0.254 1.484 RESID 84 (V): -2.100 -0.306 ----- 0.968 -0.154 0.169 RESID 85 (L): 2.111 -0.116 ----- 0.328 0.520 -0.124 RESID 86 (Y): -1.122 -0.150 ----- 2.094 0.425 1.614 RESID 87 (C): -0.763 0.161 ----- 2.042 19.168 -0.477 RESID 88 (V): 1.612 0.088 ----- 0.839 0.450 0.814 RESID 89 (H): 2.903 0.229 ----- 0.680 -0.437 1.296 RESID 90 (Q): -1.206 0.001 ----- 1.077 2.788 0.641 RESID 91 (R): 0.350 0.117 ----- 0.145 -0.851 0.161 RESID 92 (I): 0.405 -0.091 ----- -0.283 -0.313 0.281 RESID 93 (D): 3.258 -0.555 ----- 1.826 -1.977 0.166 RESID 94 (V): -1.709 -0.042 ----- -0.014 1.410 -0.409 RESID 95 (K): -0.275 -0.129 ----- -0.331 -1.200 0.521 RESID 96 (D): -1.963 0.173 ----- 0.037 1.453 -0.183 RESID 97 (T): -4.831 -0.468 ----- -0.719 1.199 -0.954 RESID 98 (K): -1.377 -0.027 ----- -0.198 -0.017 -0.659 RESID 99 (E): 0.401 -0.003 ----- 0.509 0.433 -0.039 RESID 100 (A): -4.093 0.329 ----- 0.381 1.293 -0.085 RESID 101 (L): -0.124 0.156 ----- -0.206 -0.184 -0.470 RESID 102 (D): 1.781 -0.027 ----- -0.361 -0.902 0.910 RESID 103 (K): 1.410 0.060 ----- -0.711 -0.767 0.524 RESID 104 (I): 0.684 -0.207 ----- 0.066 -0.858 0.449 RESID 105 (E): -0.040 0.013 ----- -0.197 2.869 -0.060 RESID 106 (E): 0.078 -0.007 ----- -0.188 -0.168 -0.382 RESID 107 (E): 0.290 -0.001 ----- -0.034 0.234 0.358 RESID 108 (Q): 0.238 -0.041 ----- 0.305 0.103 0.683 RESID 109 (N): -0.847 0.208 ----- -1.598 -0.018 0.262 RESID 110 (K): 1.248 0.152 ----- -0.974 0.476 0.373 RESID 111 (S): -0.838 0.180 ----- -1.354 0.524 0.221 RESID 112 (K): 1.333 0.151 ----- -1.418 0.486 0.460 RESID 113 (K): 3.749 0.036 ----- 0.312 0.152 0.415 RESID 114 (K): 4.189 0.020 ----- -0.912 -0.059 0.437 RESID 115 (A): 3.615 -0.189 ----- 0.827 0.784 0.441 RESID 116 (Q): 1.688 -0.188 ----- 0.218 ----- 0.535 RESID 117 (Q): 2.077 -0.132 ----- -0.742 -0.107 -0.221 RESID 118 (A): 2.181 -0.020 ----- -1.084 0.400 -0.055 RESID 119 (A): 3.608 -0.124 ----- 1.128 2.055 -0.056 RESID 120 (A): 1.268 -0.312 ----- 0.174 -0.391 0.615 RESID 121 (D): -0.827 -0.007 ----- 0.286 -0.207 -0.045 RESID 122 (T): 0.135 0.033 ----- -0.920 0.273 0.255 RESID 123 (G): -4.115 ----- ----- 0.401 ----- -0.301 RESID 124 (N): -1.388 0.072 ----- 1.878 -0.555 -0.043 RESID 125 (N): 1.643 0.056 ----- -0.135 -0.233 -0.024 RESID 126 (S): -3.348 -0.090 ----- 1.166 -0.757 -0.006 RESID 127 (Q): 1.896 -0.309 ----- 0.827 -0.909 -0.049 RESID 128 (V): -1.956 -0.196 ----- 0.993 -0.351 -0.187 RESID 129 (S): -4.373 -0.518 ----- -0.031 -1.346 -0.453 RESID 130 (Q): 2.139 -0.295 ----- 1.173 -1.036 -0.352 RESID 131 (N): -0.348 -0.415 ----- 0.491 ----- -0.497 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 126 Average Difference: 0.024 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 138 Average Difference: 0.043 +/- 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: 1.002 ppm Count: 129 Average Difference: -0.258 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 2.794 ppm Count: 118 Average Difference: -0.440 +/- 2.771 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 126 Average Difference: -0.153 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.321 0.521 RESID 3 (A): HA 4.328 4.328 4.626 -0.298 RESID 3 (A): CA 52.537 52.537 51.480 1.058 RESID 3 (A): CB 17.251 17.251 18.852 -1.601 RESID 3 (A): H 8.183 8.183 8.097 0.086 RESID 4 (R): N 120.165 120.165 118.391 1.774 RESID 4 (R): HA 4.256 4.256 3.956 0.300 RESID 4 (R): CA 55.965 55.965 56.262 -0.297 RESID 4 (R): CB 30.961 30.961 29.096 1.865 RESID 4 (R): H 8.429 8.429 8.090 0.339 RESID 5 (A): N 125.165 125.165 125.467 -0.302 RESID 5 (A): HA 4.282 4.282 4.494 -0.212 RESID 5 (A): CA 52.371 52.371 51.586 0.785 RESID 5 (A): CB 19.672 19.672 20.058 -0.386 RESID 5 (A): H 8.370 8.370 8.234 0.136 RESID 6 (S): N 114.540 114.540 116.694 -2.154 RESID 6 (S): HA 4.479 4.479 4.752 -0.273 RESID 6 (S): CA 57.804 57.804 57.206 0.598 RESID 6 (S): CB 64.034 64.034 63.721 0.313 RESID 6 (S): H 8.134 8.134 8.076 0.058 RESID 7 (V): N 121.415 121.415 125.022 -3.607 RESID 7 (V): HA 3.617 3.617 3.924 -0.307 RESID 7 (V): CA 65.711 65.711 62.916 2.795 RESID 7 (V): CB 31.936 31.936 32.173 -0.237 RESID 7 (V): H 8.119 8.119 8.576 -0.457 RESID 8 (L): N 115.478 115.478 117.852 -2.374 RESID 8 (L): HA 4.932 4.932 4.710 0.222 RESID 8 (L): CA 52.507 52.507 53.205 -0.698 RESID 8 (L): CB 44.303 44.303 43.145 1.158 RESID 8 (L): H 7.382 7.382 7.521 -0.139 RESID 9 (S): N 118.290 118.290 119.815 -1.525 RESID 9 (S): HA 4.606 4.606 4.474 0.132 RESID 9 (S): CA 57.197 57.197 57.826 -0.629 RESID 9 (S): CB 65.426 65.426 64.846 0.580 RESID 9 (S): H 9.166 9.166 8.884 0.282 RESID 10 (G): N 109.228 109.228 108.268 0.960 RESID 10 (G): CA 47.674 47.674 47.045 0.629 RESID 10 (G): H 8.959 8.959 8.658 0.301 RESID 11 (G): N 111.102 111.102 109.829 1.273 RESID 11 (G): CA 46.661 46.661 46.393 0.268 RESID 11 (G): H 8.782 8.782 7.835 0.947 RESID 12 (E): N 120.165 120.165 122.007 -1.842 RESID 12 (E): HA 3.950 3.950 4.037 -0.087 RESID 12 (E): CA 59.096 59.096 58.540 0.556 RESID 12 (E): CB 31.290 31.290 29.451 1.839 RESID 12 (E): H 7.751 7.751 7.612 0.139 RESID 13 (L): N 121.415 121.415 121.936 -0.521 RESID 13 (L): HA 4.108 4.108 4.085 0.023 RESID 13 (L): CA 58.062 58.062 58.312 -0.250 RESID 13 (L): CB 40.936 40.936 41.803 -0.867 RESID 13 (L): H 8.340 8.340 8.306 0.034 RESID 14 (D): N 116.415 116.415 119.285 -2.870 RESID 14 (D): HA 4.393 4.393 4.278 0.115 RESID 14 (D): CA 57.136 57.136 58.063 -0.927 RESID 14 (D): CB 41.086 41.086 40.837 0.249 RESID 14 (D): H 7.574 7.574 7.793 -0.219 RESID 15 (K): N 115.478 115.478 119.601 -4.123 RESID 15 (K): HA 4.046 4.046 4.080 -0.034 RESID 15 (K): CA 58.402 58.402 59.356 -0.954 RESID 15 (K): CB 32.359 32.359 32.292 0.067 RESID 15 (K): H 7.117 7.117 7.685 -0.568 RESID 16 (W): N 121.693 121.693 121.527 0.166 RESID 16 (W): HA 4.025 4.025 4.159 -0.134 RESID 16 (W): CA 60.286 60.286 60.327 -0.041 RESID 16 (W): CB 31.113 31.113 29.677 1.435 RESID 16 (W): H 8.646 8.646 8.078 0.568 RESID 17 (E): N 127.710 127.710 116.784 10.926 RESID 17 (E): HA 4.691 4.691 4.301 0.390 RESID 17 (E): CA 56.769 56.769 58.855 -2.086 RESID 17 (E): CB 29.745 29.745 29.394 0.351 RESID 17 (E): H 7.571 7.571 8.338 -0.767 RESID 18 (K): N 115.790 115.790 119.042 -3.252 RESID 18 (K): HA 4.497 4.497 4.176 0.321 RESID 18 (K): CA 55.569 55.569 57.003 -1.434 RESID 18 (K): CB 33.939 33.939 33.118 0.821 RESID 18 (K): H 7.456 7.456 7.413 0.043 RESID 19 (I): N 124.228 124.228 120.225 4.003 RESID 19 (I): HA 3.557 3.557 4.022 -0.465 RESID 19 (I): CA 63.120 63.120 63.635 -0.515 RESID 19 (I): CB 38.182 38.182 37.773 0.409 RESID 19 (I): H 7.633 7.633 8.058 -0.425 RESID 20 (R): N 125.790 125.790 123.548 2.242 RESID 20 (R): HA 4.428 4.428 4.488 -0.060 RESID 20 (R): CA 56.495 56.495 54.867 1.628 RESID 20 (R): CB 31.537 31.537 31.583 -0.046 RESID 20 (R): H 8.031 8.031 7.831 0.200 RESID 21 (L): N 120.165 120.165 119.884 0.281 RESID 21 (L): HA 3.446 3.446 3.815 -0.369 RESID 21 (L): CA 58.235 58.235 56.672 1.563 RESID 21 (L): CB 41.535 41.535 41.811 -0.276 RESID 21 (L): H 7.810 7.810 8.049 -0.239 RESID 22 (R): N 119.540 119.540 115.063 4.477 RESID 22 (R): HA 4.845 4.845 4.630 0.215 RESID 22 (R): CA 52.844 52.844 53.691 -0.847 RESID 22 (R): CB 31.617 31.617 32.442 -0.825 RESID 22 (R): H 8.974 8.974 7.533 1.441 RESID 23 (P): HA 4.360 4.360 4.373 -0.013 RESID 23 (P): CA 63.436 63.436 64.882 -1.446 RESID 23 (P): CB 31.565 31.565 32.225 -0.660 RESID 24 (G): N 112.665 112.665 106.495 6.170 RESID 24 (G): CA 45.805 45.805 44.364 1.441 RESID 24 (G): H 9.138 9.138 8.177 0.961 RESID 25 (G): N 107.978 107.978 108.289 -0.311 RESID 25 (G): CA 44.572 44.572 44.467 0.105 RESID 25 (G): H 8.134 8.134 7.395 0.739 RESID 26 (K): N 117.665 117.665 119.332 -1.667 RESID 26 (K): HA 4.264 4.264 4.552 -0.288 RESID 26 (K): CA 56.853 56.853 56.027 0.826 RESID 26 (K): CB 34.056 34.056 32.490 1.566 RESID 26 (K): H 8.665 8.665 8.411 0.254 RESID 27 (K): N 117.925 117.925 119.243 -1.318 RESID 27 (K): HA 4.311 4.311 4.514 -0.203 RESID 27 (K): CA 57.211 57.211 55.779 1.432 RESID 27 (K): CB 33.878 33.878 35.240 -1.362 RESID 27 (K): H 7.817 7.817 7.638 0.179 RESID 28 (Q): N 122.978 122.978 119.599 3.379 RESID 28 (Q): HA 4.816 4.816 4.341 0.475 RESID 28 (Q): CA 54.473 54.473 55.077 -0.604 RESID 28 (Q): CB 34.054 34.054 29.894 4.160 RESID 28 (Q): H 8.458 8.458 8.381 0.077 RESID 29 (Y): N 119.540 119.540 118.682 0.858 RESID 29 (Y): HA 3.732 3.732 4.404 -0.672 RESID 29 (Y): CA 61.010 61.010 59.954 1.056 RESID 29 (Y): CB 37.216 37.216 39.336 -2.120 RESID 29 (Y): H 7.824 7.824 8.319 -0.495 RESID 30 (K): N 117.978 117.978 120.622 -2.644 RESID 30 (K): HA 5.216 5.216 4.854 0.362 RESID 30 (K): CA 54.065 54.065 55.306 -1.240 RESID 30 (K): CB 38.588 38.588 35.914 2.674 RESID 30 (K): H 10.610 10.610 9.062 1.548 RESID 31 (L): N 128.602 128.602 125.046 3.556 RESID 31 (L): HA 4.181 4.181 4.160 0.021 RESID 31 (L): CA 59.234 59.234 57.797 1.438 RESID 31 (L): CB 41.002 41.002 41.712 -0.710 RESID 31 (L): H 9.991 9.991 8.788 1.203 RESID 32 (K): N 115.165 115.165 118.699 -3.534 RESID 32 (K): HA 4.145 4.145 3.919 0.226 RESID 32 (K): CA 59.097 59.097 59.511 -0.414 RESID 32 (K): CB 31.559 31.559 31.878 -0.319 RESID 32 (K): H 8.399 8.399 8.611 -0.212 RESID 33 (H): N 119.540 119.540 116.835 2.705 RESID 33 (H): HA 4.604 4.604 4.678 -0.074 RESID 33 (H): CA 62.891 62.891 59.655 3.236 RESID 33 (H): CB 32.784 32.784 30.400 2.384 RESID 33 (H): H 8.193 8.193 7.838 0.355 RESID 34 (I): N 119.540 119.540 120.426 -0.886 RESID 34 (I): HA 3.794 3.794 3.911 -0.117 RESID 34 (I): CA 63.848 63.848 64.626 -0.778 RESID 34 (I): CB 36.979 36.979 37.636 -0.657 RESID 34 (I): H 7.898 7.898 7.506 0.392 RESID 35 (V): N 122.040 122.040 119.403 2.637 RESID 35 (V): HA 3.612 3.612 3.882 -0.270 RESID 35 (V): CA 66.746 66.746 66.275 0.471 RESID 35 (V): CB 32.142 32.142 31.578 0.564 RESID 35 (V): H 7.706 7.706 8.541 -0.835 RESID 36 (W): N 119.986 119.986 122.649 -2.663 RESID 36 (W): HA 4.233 4.233 4.214 0.019 RESID 36 (W): CA 62.110 62.110 62.218 -0.108 RESID 36 (W): CB 28.412 28.412 29.185 -0.773 RESID 36 (W): H 8.452 8.452 7.913 0.539 RESID 37 (A): N 120.478 120.478 119.334 1.144 RESID 37 (A): HA 3.390 3.390 3.767 -0.377 RESID 37 (A): CA 55.113 55.113 55.196 -0.083 RESID 37 (A): CB 17.430 17.430 17.923 -0.493 RESID 37 (A): H 8.311 8.311 8.063 0.248 RESID 38 (S): N 111.415 111.415 114.773 -3.358 RESID 38 (S): HA 3.906 3.906 4.052 -0.146 RESID 38 (S): CA 62.801 62.801 61.934 0.867 RESID 38 (S): CB 62.829 62.829 62.892 -0.063 RESID 38 (S): H 8.259 8.259 7.380 0.879 RESID 39 (R): N 119.852 119.852 121.560 -1.708 RESID 39 (R): HA 4.146 4.146 4.053 0.093 RESID 39 (R): CA 58.410 58.410 59.248 -0.838 RESID 39 (R): CB 30.008 30.008 30.381 -0.373 RESID 39 (R): H 7.559 7.559 7.828 -0.269 RESID 40 (E): N 121.102 121.102 119.191 1.911 RESID 40 (E): HA 3.787 3.787 3.854 -0.067 RESID 40 (E): CA 58.281 58.281 58.646 -0.365 RESID 40 (E): CB 29.674 29.674 28.911 0.763 RESID 40 (E): H 8.222 8.222 7.509 0.713 RESID 41 (L): N 117.040 117.040 120.539 -3.499 RESID 41 (L): HA 3.953 3.953 4.091 -0.138 RESID 41 (L): CA 58.323 58.323 57.993 0.330 RESID 41 (L): CB 40.180 40.180 42.040 -1.860 RESID 41 (L): H 8.016 8.016 7.729 0.287 RESID 42 (E): N 117.352 117.352 118.364 -1.012 RESID 42 (E): HA 4.127 4.127 4.014 0.113 RESID 42 (E): CA 59.571 59.571 59.208 0.363 RESID 42 (E): CB 29.665 29.665 29.358 0.307 RESID 42 (E): H 7.559 7.559 7.758 -0.199 RESID 43 (R): N 119.540 119.540 119.144 0.396 RESID 43 (R): HA 4.042 4.042 4.005 0.037 RESID 43 (R): CA 58.490 58.490 58.161 0.329 RESID 43 (R): CB 29.665 29.665 30.015 -0.350 RESID 43 (R): H 7.647 7.647 7.254 0.393 RESID 44 (F): N 117.665 117.665 118.551 -0.886 RESID 44 (F): HA 4.614 4.614 4.675 -0.061 RESID 44 (F): CA 57.358 57.358 56.727 0.631 RESID 44 (F): CB 39.166 39.166 38.358 0.808 RESID 44 (F): H 7.529 7.529 7.657 -0.128 RESID 45 (A): N 118.915 118.915 119.330 -0.415 RESID 45 (A): HA 4.015 4.015 3.934 0.081 RESID 45 (A): CA 53.414 53.414 53.272 0.143 RESID 45 (A): CB 16.279 16.279 16.863 -0.584 RESID 45 (A): H 7.928 7.928 7.665 0.263 RESID 46 (V): N 119.540 119.540 118.469 1.071 RESID 46 (V): HA 4.095 4.095 4.146 -0.051 RESID 46 (V): CA 60.821 60.821 60.998 -0.177 RESID 46 (V): CB 33.366 33.366 33.216 0.150 RESID 46 (V): H 7.765 7.765 7.625 0.140 RESID 47 (N): N 125.790 125.790 127.051 -1.261 RESID 47 (N): HA 4.646 4.646 4.746 -0.100 RESID 47 (N): CA 50.997 50.997 53.118 -2.121 RESID 47 (N): CB 39.086 39.086 39.168 -0.082 RESID 47 (N): H 8.399 8.399 8.829 -0.430 RESID 48 (P): HA 4.222 4.222 4.410 -0.188 RESID 48 (P): CA 64.314 64.314 64.321 -0.007 RESID 48 (P): CB 31.740 31.740 31.773 -0.033 RESID 49 (G): N 108.290 108.290 107.676 0.614 RESID 49 (G): CA 46.530 46.530 46.185 0.345 RESID 49 (G): H 8.620 8.620 8.626 -0.006 RESID 50 (L): N 121.728 121.728 121.446 0.282 RESID 50 (L): HA 4.146 4.146 4.139 0.007 RESID 50 (L): CA 57.241 57.241 56.052 1.189 RESID 50 (L): CB 41.563 41.563 41.789 -0.226 RESID 50 (L): H 7.765 7.765 7.504 0.261 RESID 51 (L): N 112.040 112.040 117.977 -5.937 RESID 51 (L): HA 4.238 4.238 4.146 0.092 RESID 51 (L): CA 56.507 56.507 57.350 -0.843 RESID 51 (L): CB 42.490 42.490 42.169 0.321 RESID 51 (L): H 7.412 7.412 7.727 -0.315 RESID 52 (E): N 114.540 114.540 113.768 0.772 RESID 52 (E): HA 4.055 4.055 4.316 -0.261 RESID 52 (E): CA 58.384 58.384 55.226 3.158 RESID 52 (E): CB 31.058 31.058 29.462 1.597 RESID 52 (E): H 7.500 7.500 7.602 -0.102 RESID 53 (T): N 122.978 122.978 112.187 10.791 RESID 53 (T): HA 4.402 4.402 4.517 -0.115 RESID 53 (T): CA 58.306 58.306 60.550 -2.244 RESID 53 (T): CB 73.222 73.222 71.963 1.258 RESID 53 (T): H 7.235 7.235 7.614 -0.379 RESID 54 (S): N 119.228 119.228 121.888 -2.660 RESID 54 (S): HA 4.043 4.043 4.255 -0.212 RESID 54 (S): CA 62.657 62.657 61.807 0.850 RESID 54 (S): CB 62.562 62.562 62.933 -0.371 RESID 54 (S): H 9.313 9.313 8.920 0.393 RESID 55 (E): N 121.233 121.233 121.174 0.059 RESID 55 (E): HA 4.069 4.069 4.389 -0.320 RESID 55 (E): CA 59.675 59.675 58.119 1.556 RESID 55 (E): CB 28.999 28.999 29.554 -0.555 RESID 55 (E): H 8.975 8.975 8.624 0.351 RESID 56 (G): N 110.790 110.790 108.617 2.173 RESID 56 (G): CA 47.866 47.866 47.311 0.555 RESID 56 (G): H 8.517 8.517 8.206 0.311 RESID 57 (C): N 118.602 118.602 120.368 -1.766 RESID 57 (C): HA 4.020 4.020 4.048 -0.028 RESID 57 (C): CA 64.602 64.602 64.296 0.306 RESID 57 (C): CB 47.795 47.795 27.340 20.455 RESID 57 (C): H 8.122 8.122 8.013 0.109 RESID 58 (R): N 119.540 119.540 118.969 0.571 RESID 58 (R): HA 3.550 3.550 3.565 -0.015 RESID 58 (R): CA 59.707 59.707 59.555 0.152 RESID 58 (R): CB 29.449 29.449 29.865 -0.416 RESID 58 (R): H 8.488 8.488 7.998 0.490 RESID 59 (Q): N 119.852 119.852 118.639 1.213 RESID 59 (Q): HA 4.052 4.052 4.112 -0.060 RESID 59 (Q): CA 59.400 59.400 58.592 0.808 RESID 59 (Q): CB 28.234 28.234 28.931 -0.697 RESID 59 (Q): H 8.016 8.016 7.590 0.426 RESID 60 (I): N 120.790 120.790 120.859 -0.069 RESID 60 (I): HA 3.611 3.611 3.672 -0.061 RESID 60 (I): CA 65.590 65.590 65.352 0.238 RESID 60 (I): CB 37.850 37.850 38.019 -0.169 RESID 60 (I): H 8.163 8.163 8.415 -0.252 RESID 61 (L): N 118.915 118.915 118.141 0.774 RESID 61 (L): HA 3.895 3.895 4.237 -0.342 RESID 61 (L): CA 58.654 58.654 57.415 1.239 RESID 61 (L): CB 40.776 40.776 41.450 -0.674 RESID 61 (L): H 8.370 8.370 8.567 -0.197 RESID 62 (G): N 104.332 104.332 107.142 -2.810 RESID 62 (G): CA 47.184 47.184 46.688 0.496 RESID 62 (G): H 7.883 7.883 7.676 0.207 RESID 63 (Q): N 119.852 119.852 118.617 1.235 RESID 63 (Q): HA 4.152 4.152 4.339 -0.187 RESID 63 (Q): CA 57.994 57.994 57.387 0.607 RESID 63 (Q): CB 29.199 29.199 29.293 -0.094 RESID 63 (Q): H 7.795 7.795 7.504 0.291 RESID 64 (L): N 117.040 117.040 118.090 -1.050 RESID 64 (L): HA 4.281 4.281 4.171 0.110 RESID 64 (L): CA 56.101 56.101 55.697 0.404 RESID 64 (L): CB 44.243 44.243 42.216 2.027 RESID 64 (L): H 8.252 8.252 7.402 0.850 RESID 65 (Q): N 118.915 118.915 118.202 0.713 RESID 65 (Q): HA 3.779 3.779 3.602 0.177 RESID 65 (Q): CA 61.547 61.547 59.607 1.940 RESID 65 (Q): CB 25.864 25.864 27.862 -1.998 RESID 65 (Q): H 8.104 8.104 7.981 0.123 RESID 66 (P): HA 4.383 4.383 4.319 0.064 RESID 66 (P): CA 65.917 65.917 64.637 1.280 RESID 66 (P): CB 31.099 31.099 31.283 -0.184 RESID 67 (S): N 111.415 111.415 112.361 -0.946 RESID 67 (S): HA 4.493 4.493 4.579 -0.086 RESID 67 (S): CA 59.696 59.696 56.678 3.018 RESID 67 (S): CB 64.031 64.031 62.374 1.657 RESID 67 (S): H 7.824 7.824 7.756 0.068 RESID 68 (L): N 121.102 121.102 121.260 -0.158 RESID 68 (L): HA 3.816 3.816 3.928 -0.112 RESID 68 (L): CA 57.948 57.948 57.030 0.918 RESID 68 (L): CB 41.769 41.769 41.801 -0.032 RESID 68 (L): H 7.647 7.647 7.270 0.377 RESID 69 (Q): N 116.415 116.415 117.630 -1.215 RESID 69 (Q): HA 4.069 4.069 4.088 -0.019 RESID 69 (Q): CA 58.470 58.470 58.483 -0.013 RESID 69 (Q): CB 28.428 28.428 28.744 -0.316 RESID 69 (Q): H 8.060 8.060 8.363 -0.303 RESID 70 (T): N 106.728 106.728 109.856 -3.128 RESID 70 (T): HA 4.481 4.481 4.422 0.059 RESID 70 (T): CA 61.291 61.291 61.383 -0.092 RESID 70 (T): CB 69.415 69.415 67.877 1.538 RESID 70 (T): H 7.515 7.515 8.069 -0.554 RESID 71 (G): N 109.540 109.540 110.442 -0.902 RESID 71 (G): CA 45.553 45.553 43.491 2.062 RESID 71 (G): H 7.692 7.692 7.353 0.339 RESID 72 (S): N 114.540 114.540 113.744 0.796 RESID 72 (S): HA 4.625 4.625 4.699 -0.074 RESID 72 (S): CA 57.319 57.319 56.794 0.525 RESID 72 (S): CB 64.599 64.599 65.811 -1.212 RESID 72 (S): H 8.045 8.045 7.915 0.130 RESID 73 (E): N 124.228 124.228 120.436 3.792 RESID 73 (E): HA 4.087 4.087 3.984 0.103 RESID 73 (E): CA 59.380 59.380 60.301 -0.921 RESID 73 (E): CB 29.302 29.302 29.497 -0.195 RESID 73 (E): H 9.092 9.092 8.926 0.166 RESID 74 (E): N 120.165 120.165 118.850 1.315 RESID 74 (E): HA 4.289 4.289 4.485 -0.196 RESID 74 (E): CA 60.228 60.228 59.084 1.144 RESID 74 (E): CB 29.462 29.462 29.707 -0.245 RESID 74 (E): H 8.665 8.665 7.746 0.919 RESID 75 (L): N 121.415 121.415 121.319 0.096 RESID 75 (L): HA 4.161 4.161 3.989 0.172 RESID 75 (L): CA 57.953 57.953 58.090 -0.137 RESID 75 (L): CB 41.268 41.268 42.076 -0.808 RESID 75 (L): H 7.765 7.765 7.639 0.126 RESID 76 (R): N 119.228 119.228 119.004 0.224 RESID 76 (R): HA 3.933 3.933 3.977 -0.044 RESID 76 (R): CA 59.682 59.682 59.738 -0.056 RESID 76 (R): CB 29.197 29.197 30.077 -0.880 RESID 76 (R): H 7.868 7.868 8.772 -0.904 RESID 77 (S): N 114.228 114.228 116.445 -2.217 RESID 77 (S): HA 4.263 4.263 4.123 0.140 RESID 77 (S): CA 62.668 62.668 62.057 0.611 RESID 77 (S): CB 62.849 62.849 63.059 -0.209 RESID 77 (S): H 8.576 8.576 7.869 0.707 RESID 78 (L): N 125.790 125.790 123.371 2.419 RESID 78 (L): HA 4.421 4.421 4.278 0.143 RESID 78 (L): CA 58.962 58.962 58.108 0.854 RESID 78 (L): CB 42.043 42.043 41.232 0.811 RESID 78 (L): H 8.458 8.458 8.398 0.060 RESID 79 (Y): N 119.852 119.852 119.487 0.365 RESID 79 (Y): HA 3.661 3.661 4.077 -0.416 RESID 79 (Y): CA 62.802 62.802 61.634 1.168 RESID 79 (Y): CB 39.194 39.194 38.341 0.853 RESID 79 (Y): H 8.694 8.694 8.439 0.255 RESID 80 (N): N 117.040 117.040 117.406 -0.366 RESID 80 (N): HA 4.284 4.284 4.481 -0.197 RESID 80 (N): CA 55.787 55.787 56.128 -0.341 RESID 80 (N): CB 37.839 37.839 38.188 -0.349 RESID 80 (N): H 8.871 8.871 7.855 1.016 RESID 81 (T): N 115.790 115.790 118.515 -2.725 RESID 81 (T): HA 3.945 3.945 4.296 -0.351 RESID 81 (T): CA 67.855 67.855 66.921 0.934 RESID 81 (T): CB 69.140 69.140 68.988 0.152 RESID 81 (T): H 8.119 8.119 8.255 -0.136 RESID 82 (I): N 121.102 121.102 120.900 0.202 RESID 82 (I): HA 3.668 3.668 3.819 -0.151 RESID 82 (I): CA 64.520 64.520 65.196 -0.676 RESID 82 (I): CB 36.486 36.486 37.181 -0.695 RESID 82 (I): H 8.090 8.090 8.809 -0.719 RESID 83 (A): N 125.165 125.165 123.429 1.736 RESID 83 (A): HA 3.891 3.891 3.937 -0.046 RESID 83 (A): CA 55.855 55.855 55.148 0.707 RESID 83 (A): CB 17.848 17.848 17.899 -0.051 RESID 83 (A): H 8.782 8.782 7.276 1.506 RESID 84 (V): N 117.665 117.665 119.373 -1.708 RESID 84 (V): HA 3.328 3.328 3.548 -0.220 RESID 84 (V): CA 67.465 67.465 66.290 1.175 RESID 84 (V): CB 30.695 30.695 31.376 -0.681 RESID 84 (V): H 7.795 7.795 7.612 0.183 RESID 85 (L): N 122.040 122.040 120.652 1.388 RESID 85 (L): HA 3.815 3.815 3.942 -0.127 RESID 85 (L): CA 58.310 58.310 57.849 0.461 RESID 85 (L): CB 42.148 42.148 41.898 0.250 RESID 85 (L): H 8.163 8.163 8.096 0.067 RESID 86 (Y): N 118.915 118.915 120.507 -1.592 RESID 86 (Y): HA 3.912 3.912 4.022 -0.110 RESID 86 (Y): CA 62.818 62.818 61.502 1.316 RESID 86 (Y): CB 38.287 38.287 37.912 0.375 RESID 86 (Y): H 9.062 9.062 7.861 1.201 RESID 87 (C): N 116.102 116.102 115.022 1.080 RESID 87 (C): HA 3.794 3.794 3.723 0.071 RESID 87 (C): CA 65.966 65.966 63.808 2.158 RESID 87 (C): CB 46.557 46.557 26.380 20.177 RESID 87 (C): H 7.515 7.515 8.239 -0.724 RESID 88 (V): N 119.978 119.978 118.750 1.228 RESID 88 (V): HA 3.878 3.878 3.779 0.099 RESID 88 (V): CA 66.446 66.446 65.824 0.622 RESID 88 (V): CB 31.496 31.496 31.446 0.050 RESID 88 (V): H 8.448 8.448 7.383 1.065 RESID 89 (H): N 118.915 118.915 114.458 4.457 RESID 89 (H): HA 4.875 4.875 4.548 0.327 RESID 89 (H): CA 57.120 57.120 56.637 0.483 RESID 89 (H): CB 29.083 29.083 29.031 0.052 RESID 89 (H): H 8.797 8.797 7.273 1.524 RESID 90 (Q): N 116.728 116.728 117.109 -0.381 RESID 90 (Q): HA 4.385 4.385 4.309 0.076 RESID 90 (Q): CA 55.289 55.289 56.538 -1.249 RESID 90 (Q): CB 30.952 30.952 30.741 0.211 RESID 90 (Q): H 7.986 7.986 7.577 0.409 RESID 91 (R): N 115.165 115.165 114.829 0.336 RESID 91 (R): HA 4.013 4.013 4.324 -0.311 RESID 91 (R): CA 57.183 57.183 56.532 0.650 RESID 91 (R): CB 26.049 26.049 31.840 -5.791 RESID 91 (R): H 7.883 7.883 7.692 0.191 RESID 92 (I): N 120.087 120.087 122.336 -2.249 RESID 92 (I): HA 3.985 3.985 3.965 0.020 RESID 92 (I): CA 60.656 60.656 62.384 -1.728 RESID 92 (I): CB 38.930 38.930 38.129 0.801 RESID 92 (I): H 8.335 8.335 7.742 0.593 RESID 93 (D): N 129.228 129.228 126.868 2.360 RESID 93 (D): HA 4.485 4.485 4.723 -0.238 RESID 93 (D): CA 55.043 55.043 52.446 2.597 RESID 93 (D): CB 40.396 40.396 40.324 0.072 RESID 93 (D): H 8.620 8.620 8.495 0.125 RESID 94 (V): N 115.790 115.790 116.071 -0.281 RESID 94 (V): HA 4.633 4.633 4.073 0.560 RESID 94 (V): CA 59.120 59.120 62.586 -3.466 RESID 94 (V): CB 35.512 35.512 32.906 2.606 RESID 94 (V): H 7.751 7.751 7.530 0.221 RESID 95 (K): N 118.915 118.915 119.436 -0.521 RESID 95 (K): HA 4.393 4.393 4.411 -0.018 RESID 95 (K): CA 56.671 56.671 56.865 -0.194 RESID 95 (K): CB 34.008 34.008 33.627 0.381 RESID 95 (K): H 9.239 9.239 8.580 0.659 RESID 96 (D): N 112.040 112.040 114.877 -2.837 RESID 96 (D): HA 5.562 5.562 5.246 0.316 RESID 96 (D): CA 52.829 52.829 52.721 0.108 RESID 96 (D): CB 44.604 44.604 43.144 1.460 RESID 96 (D): H 7.412 7.412 7.684 -0.272 RESID 97 (T): N 109.540 109.540 113.524 -3.984 RESID 97 (T): HA 3.661 3.661 4.145 -0.484 RESID 97 (T): CA 65.947 65.947 65.076 0.871 RESID 97 (T): CB 70.285 70.285 68.865 1.419 RESID 97 (T): H 7.250 7.250 8.246 -0.996 RESID 98 (K): N 121.102 121.102 122.414 -1.312 RESID 98 (K): HA 3.945 3.945 3.944 0.001 RESID 98 (K): CA 59.628 59.628 60.015 -0.387 RESID 98 (K): CB 31.927 31.927 32.175 -0.247 RESID 98 (K): H 7.868 7.868 7.968 -0.100 RESID 99 (E): N 119.228 119.228 118.593 0.635 RESID 99 (E): HA 4.077 4.077 4.028 0.049 RESID 99 (E): CA 59.795 59.795 59.283 0.512 RESID 99 (E): CB 30.246 30.246 29.109 1.137 RESID 99 (E): H 8.384 8.384 8.767 -0.383 RESID 100 (A): N 118.915 118.915 121.407 -2.492 RESID 100 (A): HA 4.386 4.386 4.119 0.267 RESID 100 (A): CA 55.396 55.396 54.802 0.594 RESID 100 (A): CB 19.759 19.759 18.483 1.276 RESID 100 (A): H 7.382 7.382 7.527 -0.145 RESID 101 (L): N 117.978 117.978 119.991 -2.013 RESID 101 (L): HA 4.020 4.020 4.111 -0.091 RESID 101 (L): CA 57.975 57.975 57.849 0.126 RESID 101 (L): CB 41.493 41.493 41.195 0.298 RESID 101 (L): H 8.119 8.119 7.891 0.228 RESID 102 (D): N 120.478 120.478 119.301 1.177 RESID 102 (D): HA 4.367 4.367 4.317 0.050 RESID 102 (D): CA 57.352 57.352 57.860 -0.508 RESID 102 (D): CB 39.722 39.722 40.680 -0.958 RESID 102 (D): H 8.679 8.679 8.036 0.643 RESID 103 (K): N 120.165 120.165 120.620 -0.455 RESID 103 (K): HA 4.164 4.164 4.198 -0.034 RESID 103 (K): CA 58.364 58.364 59.151 -0.787 RESID 103 (K): CB 31.532 31.532 32.533 -1.001 RESID 103 (K): H 8.207 8.207 7.637 0.570 RESID 104 (I): N 119.852 119.852 119.298 0.554 RESID 104 (I): HA 3.810 3.810 3.692 0.118 RESID 104 (I): CA 64.608 64.608 64.757 -0.148 RESID 104 (I): CB 37.434 37.434 37.869 -0.435 RESID 104 (I): H 8.163 8.163 7.753 0.410 RESID 105 (E): N 121.415 121.415 120.435 0.980 RESID 105 (E): HA 4.035 4.035 4.013 0.022 RESID 105 (E): CA 59.634 59.634 59.709 -0.075 RESID 105 (E): CB 32.756 32.756 29.645 3.111 RESID 105 (E): H 8.001 8.001 8.466 -0.465 RESID 106 (E): N 119.228 119.228 119.899 -0.671 RESID 106 (E): HA 4.090 4.090 3.998 0.092 RESID 106 (E): CA 59.267 59.267 59.362 -0.095 RESID 106 (E): CB 29.597 29.597 29.673 -0.076 RESID 106 (E): H 8.031 8.031 7.861 0.170 RESID 107 (E): N 118.915 118.915 118.337 0.578 RESID 107 (E): HA 4.073 4.073 4.043 0.030 RESID 107 (E): CA 59.341 59.341 59.225 0.116 RESID 107 (E): CB 29.870 29.870 29.624 0.246 RESID 107 (E): H 8.016 8.016 8.209 -0.193 RESID 108 (Q): N 118.290 118.290 117.335 0.955 RESID 108 (Q): HA 4.147 4.147 4.285 -0.138 RESID 108 (Q): CA 58.407 58.407 57.882 0.525 RESID 108 (Q): CB 28.845 28.845 29.106 -0.261 RESID 108 (Q): H 8.252 8.252 7.747 0.505 RESID 109 (N): N 118.290 118.290 120.618 -2.328 RESID 109 (N): HA 4.617 4.617 4.479 0.138 RESID 109 (N): CA 54.882 54.882 56.827 -1.945 RESID 109 (N): CB 38.525 38.525 38.632 -0.107 RESID 109 (N): H 8.252 8.252 7.944 0.308 RESID 110 (K): N 120.478 120.478 120.375 0.103 RESID 110 (K): HA 4.230 4.230 4.037 0.193 RESID 110 (K): CA 58.311 58.311 59.817 -1.506 RESID 110 (K): CB 32.691 32.691 32.508 0.183 RESID 110 (K): H 8.031 8.031 8.405 -0.374 RESID 111 (S): N 114.540 114.540 114.629 -0.089 RESID 111 (S): HA 4.368 4.368 4.317 0.051 RESID 111 (S): CA 59.764 59.764 61.242 -1.478 RESID 111 (S): CB 63.442 63.442 63.106 0.336 RESID 111 (S): H 8.031 8.031 7.924 0.107 RESID 112 (K): N 122.040 122.040 122.057 -0.017 RESID 112 (K): HA 4.245 4.245 4.021 0.224 RESID 112 (K): CA 57.329 57.329 59.649 -2.320 RESID 112 (K): CB 32.775 32.775 32.460 0.315 RESID 112 (K): H 7.957 7.957 7.755 0.202 RESID 113 (K): N 120.790 120.790 118.596 2.194 RESID 113 (K): HA 4.150 4.150 4.000 0.150 RESID 113 (K): CA 59.134 59.134 59.450 -0.316 RESID 113 (K): CB 32.766 32.766 32.344 0.421 RESID 113 (K): H 8.016 8.016 8.141 -0.125 RESID 114 (K): N 121.728 121.728 119.010 2.718 RESID 114 (K): HA 4.263 4.263 4.064 0.199 RESID 114 (K): CA 57.185 57.185 58.866 -1.681 RESID 114 (K): CB 32.857 32.857 32.240 0.617 RESID 114 (K): H 8.119 8.119 7.486 0.633 RESID 115 (A): N 124.228 124.228 121.475 2.753 RESID 115 (A): HA 4.268 4.268 4.084 0.184 RESID 115 (A): CA 53.035 53.035 54.437 -1.402 RESID 115 (A): CB 19.038 19.038 18.690 0.348 RESID 115 (A): H 8.178 8.178 7.589 0.589 RESID 116 (Q): N 119.228 119.228 118.193 1.035 RESID 116 (Q): HA 4.248 4.248 4.167 0.081 RESID 116 (Q): CA 56.549 56.549 56.632 -0.083 RESID 116 (Q): H 8.237 8.237 7.702 0.535 RESID 117 (Q): N 120.478 120.478 116.041 4.437 RESID 117 (Q): HA 4.269 4.269 3.917 0.352 RESID 117 (Q): CA 56.324 56.324 57.079 -0.755 RESID 117 (Q): CB 29.606 29.606 27.479 2.127 RESID 117 (Q): H 8.266 8.266 8.362 -0.096 RESID 118 (A): N 124.852 124.852 118.705 6.147 RESID 118 (A): HA 4.276 4.276 4.302 -0.026 RESID 118 (A): CA 52.837 52.837 53.136 -0.299 RESID 118 (A): CB 19.062 19.062 18.527 0.534 RESID 118 (A): H 8.266 8.266 8.250 0.016 RESID 119 (A): N 122.978 122.978 121.208 1.770 RESID 119 (A): HA 4.294 4.294 4.602 -0.308 RESID 119 (A): CA 52.637 52.637 52.539 0.098 RESID 119 (A): CB 19.201 19.201 18.212 0.989 RESID 119 (A): H 8.163 8.163 8.357 -0.194 RESID 120 (A): N 122.665 122.665 121.159 1.506 RESID 120 (A): HA 4.277 4.277 4.338 -0.061 RESID 120 (A): CA 52.736 52.736 52.139 0.597 RESID 120 (A): CB 19.167 19.167 19.439 -0.273 RESID 120 (A): H 8.163 8.163 7.792 0.371 RESID 121 (D): N 119.228 119.228 121.005 -1.777 RESID 121 (D): HA 4.682 4.682 4.800 -0.118 RESID 121 (D): CA 54.264 54.264 52.959 1.305 RESID 121 (D): CB 41.128 41.128 39.684 1.444 RESID 121 (D): H 8.252 8.252 8.301 -0.049 RESID 122 (T): N 113.602 113.602 114.905 -1.303 RESID 122 (T): HA 4.358 4.358 4.219 0.139 RESID 122 (T): CA 61.971 61.971 62.197 -0.226 RESID 122 (T): CB 69.586 69.586 69.114 0.472 RESID 122 (T): H 8.075 8.075 7.716 0.359 RESID 123 (G): N 110.478 110.478 109.040 1.438 RESID 123 (G): CA 45.603 45.603 44.663 0.940 RESID 123 (G): H 8.414 8.414 8.367 0.047 RESID 124 (N): N 118.602 118.602 117.577 1.025 RESID 124 (N): HA 4.608 4.608 4.736 -0.128 RESID 124 (N): CA 54.733 54.733 52.990 1.743 RESID 124 (N): CB 38.538 38.538 40.350 -1.812 RESID 124 (N): H 8.266 8.266 8.572 -0.306 RESID 125 (N): N 119.228 119.228 121.669 -2.441 RESID 125 (N): HA 4.724 4.724 4.737 -0.013 RESID 125 (N): CA 53.453 53.453 53.197 0.256 RESID 125 (N): CB 38.813 38.813 39.330 -0.517 RESID 125 (N): H 8.443 8.443 8.486 -0.043 RESID 126 (S): N 115.790 115.790 114.115 1.675 RESID 126 (S): HA 4.388 4.388 4.739 -0.351 RESID 126 (S): CA 58.851 58.851 57.452 1.399 RESID 126 (S): CB 63.926 63.926 64.714 -0.788 RESID 126 (S): H 8.266 8.266 8.382 -0.116 RESID 127 (Q): N 121.728 121.728 121.980 -0.252 RESID 127 (Q): HA 4.323 4.323 4.319 0.004 RESID 127 (Q): CA 56.223 56.223 55.492 0.731 RESID 127 (Q): CB 29.168 29.168 28.936 0.232 RESID 127 (Q): H 8.355 8.355 8.330 0.025 RESID 128 (V): N 119.852 119.852 119.165 0.687 RESID 128 (V): HA 4.109 4.109 4.347 -0.238 RESID 128 (V): CA 62.665 62.665 61.775 0.890 RESID 128 (V): CB 32.769 32.769 33.363 -0.594 RESID 128 (V): H 7.986 7.986 8.267 -0.281 RESID 129 (S): N 117.978 117.978 122.551 -4.573 RESID 129 (S): HA 4.136 4.136 4.811 -0.675 RESID 129 (S): CA 58.404 58.404 57.827 0.577 RESID 129 (S): CB 63.755 63.755 64.199 -0.444 RESID 129 (S): H 8.252 8.252 8.364 -0.112 RESID 130 (Q): N 121.728 121.728 119.844 1.884 RESID 130 (Q): HA 4.355 4.355 4.592 -0.237 RESID 130 (Q): CA 56.150 56.150 55.556 0.594 RESID 130 (Q): CB 29.373 29.373 29.009 0.364 RESID 130 (Q): H 8.355 8.355 8.355 0.000 RESID 131 (N): N 118.290 118.290 118.736 -0.446 RESID 131 (N): HA 4.632 4.632 4.981 -0.349 RESID 131 (N): CA 53.568 53.568 52.911 0.657 RESID 131 (N): H 8.252 8.252 8.109 0.143 N HA C CA CB H RESID 4 (R): 1.774 0.300 ----- -0.297 1.865 0.339 RESID 5 (A): -0.302 -0.212 ----- 0.785 -0.386 0.136 RESID 6 (S): -2.154 -0.273 ----- 0.598 0.313 0.058 RESID 7 (V): -3.607 -0.307 ----- 2.795 -0.237 -0.457 RESID 8 (L): -2.374 0.222 ----- -0.698 1.158 -0.139 RESID 9 (S): -1.525 0.132 ----- -0.629 0.580 0.282 RESID 10 (G): 0.960 ----- ----- 0.629 ----- 0.301 RESID 11 (G): 1.273 ----- ----- 0.268 ----- 0.947 RESID 12 (E): -1.842 -0.087 ----- 0.556 1.839 0.139 RESID 13 (L): -0.521 0.023 ----- -0.250 -0.867 0.034 RESID 14 (D): -2.870 0.115 ----- -0.927 0.249 -0.219 RESID 15 (K): -4.123 -0.034 ----- -0.954 0.067 -0.568 RESID 16 (W): 0.166 -0.134 ----- -0.041 1.435 0.568 RESID 17 (E): 10.926 0.390 ----- -2.086 0.351 -0.767 RESID 18 (K): -3.252 0.321 ----- -1.434 0.821 0.043 RESID 19 (I): 4.003 -0.465 ----- -0.515 0.409 -0.425 RESID 20 (R): 2.242 -0.060 ----- 1.628 -0.046 0.200 RESID 21 (L): 0.281 -0.369 ----- 1.563 -0.276 -0.239 RESID 22 (R): 4.477 0.215 ----- -0.847 -0.825 1.441 RESID 23 (P): ----- -0.013 ----- -1.446 -0.660 ----- RESID 24 (G): 6.170 ----- ----- 1.441 ----- 0.961 RESID 25 (G): -0.311 ----- ----- 0.105 ----- 0.739 RESID 26 (K): -1.667 -0.288 ----- 0.826 1.566 0.254 RESID 27 (K): -1.318 -0.203 ----- 1.432 -1.362 0.179 RESID 28 (Q): 3.379 0.475 ----- -0.604 4.160 0.077 RESID 29 (Y): 0.858 -0.672 ----- 1.056 -2.120 -0.495 RESID 30 (K): -2.644 0.362 ----- -1.240 2.674 1.548 RESID 31 (L): 3.556 0.021 ----- 1.438 -0.710 1.203 RESID 32 (K): -3.534 0.226 ----- -0.414 -0.319 -0.212 RESID 33 (H): 2.705 -0.074 ----- 3.236 2.384 0.355 RESID 34 (I): -0.886 -0.117 ----- -0.778 -0.657 0.392 RESID 35 (V): 2.637 -0.270 ----- 0.471 0.564 -0.835 RESID 36 (W): -2.663 0.019 ----- -0.108 -0.773 0.539 RESID 37 (A): 1.144 -0.377 ----- -0.083 -0.493 0.248 RESID 38 (S): -3.358 -0.146 ----- 0.867 -0.063 0.879 RESID 39 (R): -1.708 0.093 ----- -0.838 -0.373 -0.269 RESID 40 (E): 1.911 -0.067 ----- -0.365 0.763 0.713 RESID 41 (L): -3.499 -0.138 ----- 0.330 -1.860 0.287 RESID 42 (E): -1.012 0.113 ----- 0.363 0.307 -0.199 RESID 43 (R): 0.396 0.037 ----- 0.329 -0.350 0.393 RESID 44 (F): -0.886 -0.061 ----- 0.631 0.808 -0.128 RESID 45 (A): -0.415 0.081 ----- 0.143 -0.584 0.263 RESID 46 (V): 1.071 -0.051 ----- -0.177 0.150 0.140 RESID 47 (N): -1.261 -0.100 ----- -2.121 -0.082 -0.430 RESID 48 (P): ----- -0.188 ----- -0.007 -0.033 ----- RESID 49 (G): 0.614 ----- ----- 0.345 ----- -0.006 RESID 50 (L): 0.282 0.007 ----- 1.189 -0.226 0.261 RESID 51 (L): -5.937 0.092 ----- -0.843 0.321 -0.315 RESID 52 (E): 0.772 -0.261 ----- 3.158 1.597 -0.102 RESID 53 (T): 10.791 -0.115 ----- -2.244 1.258 -0.379 RESID 54 (S): -2.660 -0.212 ----- 0.850 -0.371 0.393 RESID 55 (E): 0.059 -0.320 ----- 1.556 -0.555 0.351 RESID 56 (G): 2.173 ----- ----- 0.555 ----- 0.311 RESID 57 (C): -1.766 -0.028 ----- 0.306 20.455 0.109 RESID 58 (R): 0.571 -0.015 ----- 0.152 -0.416 0.490 RESID 59 (Q): 1.213 -0.060 ----- 0.808 -0.697 0.426 RESID 60 (I): -0.069 -0.061 ----- 0.238 -0.169 -0.252 RESID 61 (L): 0.774 -0.342 ----- 1.239 -0.674 -0.197 RESID 62 (G): -2.810 ----- ----- 0.496 ----- 0.207 RESID 63 (Q): 1.235 -0.187 ----- 0.607 -0.094 0.291 RESID 64 (L): -1.050 0.110 ----- 0.404 2.027 0.850 RESID 65 (Q): 0.713 0.177 ----- 1.940 -1.998 0.123 RESID 66 (P): ----- 0.064 ----- 1.280 -0.184 ----- RESID 67 (S): -0.946 -0.086 ----- 3.018 1.657 0.068 RESID 68 (L): -0.158 -0.112 ----- 0.918 -0.032 0.377 RESID 69 (Q): -1.215 -0.019 ----- -0.013 -0.316 -0.303 RESID 70 (T): -3.128 0.059 ----- -0.092 1.538 -0.554 RESID 71 (G): -0.902 ----- ----- 2.062 ----- 0.339 RESID 72 (S): 0.796 -0.074 ----- 0.525 -1.212 0.130 RESID 73 (E): 3.792 0.103 ----- -0.921 -0.195 0.166 RESID 74 (E): 1.315 -0.196 ----- 1.144 -0.245 0.919 RESID 75 (L): 0.096 0.172 ----- -0.137 -0.808 0.126 RESID 76 (R): 0.224 -0.044 ----- -0.056 -0.880 -0.904 RESID 77 (S): -2.217 0.140 ----- 0.611 -0.209 0.707 RESID 78 (L): 2.419 0.143 ----- 0.854 0.811 0.060 RESID 79 (Y): 0.365 -0.416 ----- 1.168 0.853 0.255 RESID 80 (N): -0.366 -0.197 ----- -0.341 -0.349 1.016 RESID 81 (T): -2.725 -0.351 ----- 0.934 0.152 -0.136 RESID 82 (I): 0.202 -0.151 ----- -0.676 -0.695 -0.719 RESID 83 (A): 1.736 -0.046 ----- 0.707 -0.051 1.506 RESID 84 (V): -1.708 -0.220 ----- 1.175 -0.681 0.183 RESID 85 (L): 1.388 -0.127 ----- 0.461 0.250 0.067 RESID 86 (Y): -1.592 -0.110 ----- 1.316 0.375 1.201 RESID 87 (C): 1.080 0.071 ----- 2.158 20.177 -0.724 RESID 88 (V): 1.228 0.099 ----- 0.622 0.050 1.065 RESID 89 (H): 4.457 0.327 ----- 0.483 0.052 1.524 RESID 90 (Q): -0.381 0.076 ----- -1.249 0.211 0.409 RESID 91 (R): 0.336 -0.311 ----- 0.650 -5.791 0.191 RESID 92 (I): -2.249 0.020 ----- -1.728 0.801 0.593 RESID 93 (D): 2.360 -0.238 ----- 2.597 0.072 0.125 RESID 94 (V): -0.281 0.560 ----- -3.466 2.606 0.221 RESID 95 (K): -0.521 -0.018 ----- -0.194 0.381 0.659 RESID 96 (D): -2.837 0.316 ----- 0.108 1.460 -0.272 RESID 97 (T): -3.984 -0.484 ----- 0.871 1.419 -0.996 RESID 98 (K): -1.312 0.001 ----- -0.387 -0.247 -0.100 RESID 99 (E): 0.635 0.049 ----- 0.512 1.137 -0.383 RESID 100 (A): -2.492 0.267 ----- 0.594 1.276 -0.145 RESID 101 (L): -2.013 -0.091 ----- 0.126 0.298 0.228 RESID 102 (D): 1.177 0.050 ----- -0.508 -0.958 0.643 RESID 103 (K): -0.455 -0.034 ----- -0.787 -1.001 0.570 RESID 104 (I): 0.554 0.118 ----- -0.148 -0.435 0.410 RESID 105 (E): 0.980 0.022 ----- -0.075 3.111 -0.465 RESID 106 (E): -0.671 0.092 ----- -0.095 -0.076 0.170 RESID 107 (E): 0.578 0.030 ----- 0.116 0.246 -0.193 RESID 108 (Q): 0.955 -0.138 ----- 0.525 -0.261 0.505 RESID 109 (N): -2.328 0.138 ----- -1.945 -0.107 0.308 RESID 110 (K): 0.103 0.193 ----- -1.506 0.183 -0.374 RESID 111 (S): -0.089 0.051 ----- -1.478 0.336 0.107 RESID 112 (K): -0.017 0.224 ----- -2.320 0.315 0.202 RESID 113 (K): 2.194 0.150 ----- -0.316 0.421 -0.125 RESID 114 (K): 2.718 0.199 ----- -1.681 0.617 0.633 RESID 115 (A): 2.753 0.184 ----- -1.402 0.348 0.589 RESID 116 (Q): 1.035 0.081 ----- -0.083 ----- 0.535 RESID 117 (Q): 4.437 0.352 ----- -0.755 2.127 -0.096 RESID 118 (A): 6.147 -0.026 ----- -0.299 0.534 0.016 RESID 119 (A): 1.770 -0.308 ----- 0.098 0.989 -0.194 RESID 120 (A): 1.506 -0.061 ----- 0.597 -0.273 0.371 RESID 121 (D): -1.777 -0.118 ----- 1.305 1.444 -0.049 RESID 122 (T): -1.303 0.139 ----- -0.226 0.472 0.359 RESID 123 (G): 1.438 ----- ----- 0.940 ----- 0.047 RESID 124 (N): 1.025 -0.128 ----- 1.743 -1.812 -0.306 RESID 125 (N): -2.441 -0.013 ----- 0.256 -0.517 -0.043 RESID 126 (S): 1.675 -0.351 ----- 1.399 -0.788 -0.116 RESID 127 (Q): -0.252 0.004 ----- 0.731 0.232 0.025 RESID 128 (V): 0.687 -0.238 ----- 0.890 -0.594 -0.281 RESID 129 (S): -4.573 -0.675 ----- 0.577 -0.444 -0.112 RESID 130 (Q): 1.884 -0.237 ----- 0.594 0.364 0.000 RESID 131 (N): -0.446 -0.349 ----- 0.657 ----- 0.143 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 126 Average Difference: -0.145 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 138 Average Difference: 0.018 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 129 Average Difference: -0.224 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 2.893 ppm Count: 118 Average Difference: -0.478 +/- 2.866 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 126 Average Difference: -0.167 +/- 0.494 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.793 1.049 RESID 3 (A): HA 4.328 4.328 4.445 -0.117 RESID 3 (A): CA 52.537 52.537 53.829 -1.292 RESID 3 (A): CB 17.251 17.251 18.163 -0.912 RESID 3 (A): H 8.183 8.183 9.706 -1.523 RESID 4 (R): N 120.165 120.165 119.125 1.040 RESID 4 (R): HA 4.256 4.256 5.151 -0.895 RESID 4 (R): CA 55.965 55.965 55.908 0.057 RESID 4 (R): CB 30.961 30.961 32.083 -1.122 RESID 4 (R): H 8.429 8.429 9.136 -0.707 RESID 5 (A): N 125.165 125.165 122.360 2.805 RESID 5 (A): HA 4.282 4.282 4.453 -0.171 RESID 5 (A): CA 52.371 52.371 52.416 -0.045 RESID 5 (A): CB 19.672 19.672 19.706 -0.034 RESID 5 (A): H 8.370 8.370 8.352 0.018 RESID 6 (S): N 114.540 114.540 113.417 1.123 RESID 6 (S): HA 4.479 4.479 4.209 0.270 RESID 6 (S): CA 57.804 57.804 58.920 -1.116 RESID 6 (S): CB 64.034 64.034 62.137 1.897 RESID 6 (S): H 8.134 8.134 8.071 0.063 RESID 7 (V): N 121.415 121.415 117.095 4.320 RESID 7 (V): HA 3.617 3.617 3.913 -0.296 RESID 7 (V): CA 65.711 65.711 64.317 1.394 RESID 7 (V): CB 31.936 31.936 32.243 -0.307 RESID 7 (V): H 8.119 8.119 7.772 0.347 RESID 8 (L): N 115.478 115.478 118.411 -2.933 RESID 8 (L): HA 4.932 4.932 4.788 0.144 RESID 8 (L): CA 52.507 52.507 53.175 -0.668 RESID 8 (L): CB 44.303 44.303 43.434 0.869 RESID 8 (L): H 7.382 7.382 7.565 -0.183 RESID 9 (S): N 118.290 118.290 119.570 -1.280 RESID 9 (S): HA 4.606 4.606 4.533 0.073 RESID 9 (S): CA 57.197 57.197 57.601 -0.404 RESID 9 (S): CB 65.426 65.426 65.574 -0.148 RESID 9 (S): H 9.166 9.166 8.949 0.217 RESID 10 (G): N 109.228 109.228 108.593 0.635 RESID 10 (G): CA 47.674 47.674 46.996 0.678 RESID 10 (G): H 8.959 8.959 8.697 0.262 RESID 11 (G): N 111.102 111.102 109.742 1.360 RESID 11 (G): CA 46.661 46.661 46.408 0.253 RESID 11 (G): H 8.782 8.782 7.792 0.990 RESID 12 (E): N 120.165 120.165 122.033 -1.868 RESID 12 (E): HA 3.950 3.950 4.032 -0.082 RESID 12 (E): CA 59.096 59.096 58.531 0.565 RESID 12 (E): CB 31.290 31.290 29.451 1.839 RESID 12 (E): H 7.751 7.751 7.623 0.128 RESID 13 (L): N 121.415 121.415 121.691 -0.276 RESID 13 (L): HA 4.108 4.108 4.075 0.033 RESID 13 (L): CA 58.062 58.062 58.388 -0.326 RESID 13 (L): CB 40.936 40.936 41.916 -0.980 RESID 13 (L): H 8.340 8.340 8.303 0.037 RESID 14 (D): N 116.415 116.415 119.142 -2.727 RESID 14 (D): HA 4.393 4.393 4.323 0.070 RESID 14 (D): CA 57.136 57.136 57.562 -0.426 RESID 14 (D): CB 41.086 41.086 40.706 0.380 RESID 14 (D): H 7.574 7.574 7.840 -0.266 RESID 15 (K): N 115.478 115.478 119.122 -3.644 RESID 15 (K): HA 4.046 4.046 4.112 -0.066 RESID 15 (K): CA 58.402 58.402 58.727 -0.325 RESID 15 (K): CB 32.359 32.359 32.056 0.303 RESID 15 (K): H 7.117 7.117 7.631 -0.514 RESID 16 (W): N 121.693 121.693 121.782 -0.089 RESID 16 (W): HA 4.025 4.025 4.168 -0.143 RESID 16 (W): CA 60.286 60.286 60.612 -0.326 RESID 16 (W): CB 31.113 31.113 29.474 1.639 RESID 16 (W): H 8.646 8.646 8.219 0.427 RESID 17 (E): N 127.710 127.710 116.669 11.041 RESID 17 (E): HA 4.691 4.691 4.316 0.375 RESID 17 (E): CA 56.769 56.769 58.712 -1.943 RESID 17 (E): CB 29.745 29.745 29.450 0.295 RESID 17 (E): H 7.571 7.571 8.402 -0.831 RESID 18 (K): N 115.790 115.790 118.705 -2.915 RESID 18 (K): HA 4.497 4.497 4.197 0.300 RESID 18 (K): CA 55.569 55.569 57.312 -1.743 RESID 18 (K): CB 33.939 33.939 33.071 0.868 RESID 18 (K): H 7.456 7.456 7.354 0.102 RESID 19 (I): N 124.228 124.228 119.437 4.791 RESID 19 (I): HA 3.557 3.557 4.063 -0.506 RESID 19 (I): CA 63.120 63.120 63.520 -0.400 RESID 19 (I): CB 38.182 38.182 37.756 0.426 RESID 19 (I): H 7.633 7.633 8.001 -0.368 RESID 20 (R): N 125.790 125.790 123.348 2.442 RESID 20 (R): HA 4.428 4.428 4.470 -0.042 RESID 20 (R): CA 56.495 56.495 54.719 1.776 RESID 20 (R): CB 31.537 31.537 31.868 -0.331 RESID 20 (R): H 8.031 8.031 7.887 0.144 RESID 21 (L): N 120.165 120.165 120.250 -0.085 RESID 21 (L): HA 3.446 3.446 3.840 -0.394 RESID 21 (L): CA 58.235 58.235 56.935 1.300 RESID 21 (L): CB 41.535 41.535 41.881 -0.346 RESID 21 (L): H 7.810 7.810 8.106 -0.296 RESID 22 (R): N 119.540 119.540 114.481 5.059 RESID 22 (R): HA 4.845 4.845 4.667 0.178 RESID 22 (R): CA 52.844 52.844 53.172 -0.327 RESID 22 (R): CB 31.617 31.617 32.694 -1.077 RESID 22 (R): H 8.974 8.974 7.426 1.548 RESID 23 (P): HA 4.360 4.360 4.366 -0.006 RESID 23 (P): CA 63.436 63.436 64.959 -1.523 RESID 23 (P): CB 31.565 31.565 32.103 -0.538 RESID 24 (G): N 112.665 112.665 108.250 4.415 RESID 24 (G): CA 45.805 45.805 44.665 1.140 RESID 24 (G): H 9.138 9.138 8.319 0.819 RESID 25 (G): N 107.978 107.978 108.111 -0.133 RESID 25 (G): CA 44.572 44.572 44.499 0.073 RESID 25 (G): H 8.134 8.134 7.563 0.571 RESID 26 (K): N 117.665 117.665 119.582 -1.917 RESID 26 (K): HA 4.264 4.264 4.587 -0.323 RESID 26 (K): CA 56.853 56.853 56.154 0.699 RESID 26 (K): CB 34.056 34.056 32.528 1.528 RESID 26 (K): H 8.665 8.665 8.371 0.294 RESID 27 (K): N 117.925 117.925 119.566 -1.641 RESID 27 (K): HA 4.311 4.311 4.557 -0.246 RESID 27 (K): CA 57.211 57.211 55.790 1.421 RESID 27 (K): CB 33.878 33.878 34.996 -1.118 RESID 27 (K): H 7.817 7.817 7.734 0.083 RESID 28 (Q): N 122.978 122.978 120.355 2.623 RESID 28 (Q): HA 4.816 4.816 4.297 0.519 RESID 28 (Q): CA 54.473 54.473 55.011 -0.538 RESID 28 (Q): CB 34.054 34.054 30.026 4.028 RESID 28 (Q): H 8.458 8.458 8.334 0.124 RESID 29 (Y): N 119.540 119.540 118.808 0.732 RESID 29 (Y): HA 3.732 3.732 4.411 -0.679 RESID 29 (Y): CA 61.010 61.010 59.903 1.107 RESID 29 (Y): CB 37.216 37.216 39.375 -2.159 RESID 29 (Y): H 7.824 7.824 8.266 -0.442 RESID 30 (K): N 117.978 117.978 120.892 -2.914 RESID 30 (K): HA 5.216 5.216 4.915 0.301 RESID 30 (K): CA 54.065 54.065 55.107 -1.042 RESID 30 (K): CB 38.588 38.588 35.820 2.768 RESID 30 (K): H 10.610 10.610 9.164 1.446 RESID 31 (L): N 128.602 128.602 124.706 3.896 RESID 31 (L): HA 4.181 4.181 4.058 0.123 RESID 31 (L): CA 59.234 59.234 58.282 0.952 RESID 31 (L): CB 41.002 41.002 41.873 -0.871 RESID 31 (L): H 9.991 9.991 8.931 1.060 RESID 32 (K): N 115.165 115.165 118.733 -3.568 RESID 32 (K): HA 4.145 4.145 3.949 0.196 RESID 32 (K): CA 59.097 59.097 59.632 -0.534 RESID 32 (K): CB 31.559 31.559 31.820 -0.261 RESID 32 (K): H 8.399 8.399 8.604 -0.205 RESID 33 (H): N 119.540 119.540 117.077 2.463 RESID 33 (H): HA 4.604 4.604 4.691 -0.087 RESID 33 (H): CA 62.891 62.891 59.622 3.269 RESID 33 (H): CB 32.784 32.784 30.536 2.248 RESID 33 (H): H 8.193 8.193 7.952 0.241 RESID 34 (I): N 119.540 119.540 120.070 -0.530 RESID 34 (I): HA 3.794 3.794 3.788 0.006 RESID 34 (I): CA 63.848 63.848 65.013 -1.165 RESID 34 (I): CB 36.979 36.979 37.520 -0.541 RESID 34 (I): H 7.898 7.898 7.470 0.428 RESID 35 (V): N 122.040 122.040 120.003 2.037 RESID 35 (V): HA 3.612 3.612 3.855 -0.243 RESID 35 (V): CA 66.746 66.746 65.231 1.515 RESID 35 (V): CB 32.142 32.142 31.056 1.086 RESID 35 (V): H 7.706 7.706 8.758 -1.052 RESID 36 (W): N 119.986 119.986 121.974 -1.988 RESID 36 (W): HA 4.233 4.233 4.206 0.027 RESID 36 (W): CA 62.110 62.110 61.966 0.144 RESID 36 (W): CB 28.412 28.412 29.042 -0.630 RESID 36 (W): H 8.452 8.452 7.731 0.721 RESID 37 (A): N 120.478 120.478 119.126 1.352 RESID 37 (A): HA 3.390 3.390 3.706 -0.316 RESID 37 (A): CA 55.113 55.113 54.748 0.365 RESID 37 (A): CB 17.430 17.430 18.406 -0.976 RESID 37 (A): H 8.311 8.311 8.123 0.188 RESID 38 (S): N 111.415 111.415 115.517 -4.102 RESID 38 (S): HA 3.906 3.906 4.126 -0.220 RESID 38 (S): CA 62.801 62.801 62.676 0.125 RESID 38 (S): CB 62.829 62.829 63.053 -0.224 RESID 38 (S): H 8.259 8.259 7.912 0.347 RESID 39 (R): N 119.852 119.852 121.600 -1.748 RESID 39 (R): HA 4.146 4.146 3.987 0.159 RESID 39 (R): CA 58.410 58.410 59.388 -0.978 RESID 39 (R): CB 30.008 30.008 30.306 -0.298 RESID 39 (R): H 7.559 7.559 7.710 -0.150 RESID 40 (E): N 121.102 121.102 119.411 1.691 RESID 40 (E): HA 3.787 3.787 3.884 -0.097 RESID 40 (E): CA 58.281 58.281 58.736 -0.455 RESID 40 (E): CB 29.674 29.674 29.028 0.646 RESID 40 (E): H 8.222 8.222 7.532 0.690 RESID 41 (L): N 117.040 117.040 120.735 -3.695 RESID 41 (L): HA 3.953 3.953 4.135 -0.182 RESID 41 (L): CA 58.323 58.323 57.990 0.333 RESID 41 (L): CB 40.180 40.180 41.959 -1.779 RESID 41 (L): H 8.016 8.016 7.721 0.295 RESID 42 (E): N 117.352 117.352 118.107 -0.755 RESID 42 (E): HA 4.127 4.127 4.029 0.098 RESID 42 (E): CA 59.571 59.571 59.338 0.233 RESID 42 (E): CB 29.665 29.665 29.109 0.556 RESID 42 (E): H 7.559 7.559 7.737 -0.178 RESID 43 (R): N 119.540 119.540 118.392 1.148 RESID 43 (R): HA 4.042 4.042 4.018 0.024 RESID 43 (R): CA 58.490 58.490 58.013 0.478 RESID 43 (R): CB 29.665 29.665 30.042 -0.377 RESID 43 (R): H 7.647 7.647 7.265 0.382 RESID 44 (F): N 117.665 117.665 118.240 -0.575 RESID 44 (F): HA 4.614 4.614 4.620 -0.006 RESID 44 (F): CA 57.358 57.358 57.006 0.352 RESID 44 (F): CB 39.166 39.166 38.074 1.092 RESID 44 (F): H 7.529 7.529 7.648 -0.119 RESID 45 (A): N 118.915 118.915 119.293 -0.378 RESID 45 (A): HA 4.015 4.015 3.934 0.081 RESID 45 (A): CA 53.414 53.414 53.276 0.138 RESID 45 (A): CB 16.279 16.279 16.864 -0.585 RESID 45 (A): H 7.928 7.928 7.661 0.267 RESID 46 (V): N 119.540 119.540 118.711 0.829 RESID 46 (V): HA 4.095 4.095 4.155 -0.060 RESID 46 (V): CA 60.821 60.821 60.957 -0.136 RESID 46 (V): CB 33.366 33.366 33.463 -0.097 RESID 46 (V): H 7.765 7.765 7.600 0.165 RESID 47 (N): N 125.790 125.790 127.132 -1.342 RESID 47 (N): HA 4.646 4.646 4.722 -0.076 RESID 47 (N): CA 50.997 50.997 52.785 -1.788 RESID 47 (N): CB 39.086 39.086 38.283 0.803 RESID 47 (N): H 8.399 8.399 8.851 -0.452 RESID 48 (P): HA 4.222 4.222 4.388 -0.166 RESID 48 (P): CA 64.314 64.314 64.720 -0.406 RESID 48 (P): CB 31.740 31.740 31.899 -0.159 RESID 49 (G): N 108.290 108.290 107.553 0.737 RESID 49 (G): CA 46.530 46.530 46.315 0.215 RESID 49 (G): H 8.620 8.620 8.663 -0.043 RESID 50 (L): N 121.728 121.728 121.391 0.337 RESID 50 (L): HA 4.146 4.146 4.140 0.006 RESID 50 (L): CA 57.241 57.241 56.056 1.185 RESID 50 (L): CB 41.563 41.563 41.810 -0.247 RESID 50 (L): H 7.765 7.765 7.495 0.270 RESID 51 (L): N 112.040 112.040 117.740 -5.700 RESID 51 (L): HA 4.238 4.238 4.151 0.087 RESID 51 (L): CA 56.507 56.507 57.264 -0.756 RESID 51 (L): CB 42.490 42.490 42.003 0.487 RESID 51 (L): H 7.412 7.412 7.698 -0.286 RESID 52 (E): N 114.540 114.540 113.923 0.617 RESID 52 (E): HA 4.055 4.055 4.325 -0.270 RESID 52 (E): CA 58.384 58.384 55.203 3.181 RESID 52 (E): CB 31.058 31.058 29.144 1.914 RESID 52 (E): H 7.500 7.500 7.608 -0.108 RESID 53 (T): N 122.978 122.978 110.882 12.096 RESID 53 (T): HA 4.402 4.402 4.580 -0.178 RESID 53 (T): CA 58.306 58.306 59.438 -1.132 RESID 53 (T): CB 73.222 73.222 71.480 1.742 RESID 53 (T): H 7.235 7.235 7.536 -0.301 RESID 54 (S): N 119.228 119.228 121.622 -2.394 RESID 54 (S): HA 4.043 4.043 4.267 -0.224 RESID 54 (S): CA 62.657 62.657 61.401 1.256 RESID 54 (S): CB 62.562 62.562 63.009 -0.447 RESID 54 (S): H 9.313 9.313 8.989 0.324 RESID 55 (E): N 121.233 121.233 121.195 0.038 RESID 55 (E): HA 4.069 4.069 4.375 -0.306 RESID 55 (E): CA 59.675 59.675 58.681 0.994 RESID 55 (E): CB 28.999 28.999 29.572 -0.573 RESID 55 (E): H 8.975 8.975 8.599 0.376 RESID 56 (G): N 110.790 110.790 109.041 1.749 RESID 56 (G): CA 47.866 47.866 47.238 0.628 RESID 56 (G): H 8.517 8.517 8.223 0.294 RESID 57 (C): N 118.602 118.602 120.337 -1.735 RESID 57 (C): HA 4.020 4.020 4.198 -0.178 RESID 57 (C): CA 64.602 64.602 62.728 1.874 RESID 57 (C): CB 47.795 47.795 26.909 20.887 RESID 57 (C): H 8.122 8.122 8.364 -0.242 RESID 58 (R): N 119.540 119.540 119.378 0.162 RESID 58 (R): HA 3.550 3.550 3.559 -0.009 RESID 58 (R): CA 59.707 59.707 59.154 0.553 RESID 58 (R): CB 29.449 29.449 29.928 -0.479 RESID 58 (R): H 8.488 8.488 7.775 0.713 RESID 59 (Q): N 119.852 119.852 119.022 0.830 RESID 59 (Q): HA 4.052 4.052 4.060 -0.008 RESID 59 (Q): CA 59.400 59.400 58.817 0.583 RESID 59 (Q): CB 28.234 28.234 28.837 -0.603 RESID 59 (Q): H 8.016 8.016 7.532 0.484 RESID 60 (I): N 120.790 120.790 119.998 0.792 RESID 60 (I): HA 3.611 3.611 3.693 -0.082 RESID 60 (I): CA 65.590 65.590 65.168 0.422 RESID 60 (I): CB 37.850 37.850 37.906 -0.056 RESID 60 (I): H 8.163 8.163 8.375 -0.212 RESID 61 (L): N 118.915 118.915 118.515 0.400 RESID 61 (L): HA 3.895 3.895 4.297 -0.402 RESID 61 (L): CA 58.654 58.654 57.405 1.249 RESID 61 (L): CB 40.776 40.776 41.193 -0.417 RESID 61 (L): H 8.370 8.370 7.606 0.764 RESID 62 (G): N 104.332 104.332 105.529 -1.197 RESID 62 (G): CA 47.184 47.184 46.743 0.441 RESID 62 (G): H 7.883 7.883 7.697 0.186 RESID 63 (Q): N 119.852 119.852 118.569 1.283 RESID 63 (Q): HA 4.152 4.152 4.390 -0.238 RESID 63 (Q): CA 57.994 57.994 56.570 1.424 RESID 63 (Q): CB 29.199 29.199 29.460 -0.261 RESID 63 (Q): H 7.795 7.795 7.490 0.305 RESID 64 (L): N 117.040 117.040 118.884 -1.844 RESID 64 (L): HA 4.281 4.281 4.250 0.031 RESID 64 (L): CA 56.101 56.101 55.766 0.335 RESID 64 (L): CB 44.243 44.243 42.169 2.074 RESID 64 (L): H 8.252 8.252 7.337 0.915 RESID 65 (Q): N 118.915 118.915 118.346 0.569 RESID 65 (Q): HA 3.779 3.779 3.755 0.024 RESID 65 (Q): CA 61.547 61.547 59.642 1.905 RESID 65 (Q): CB 25.864 25.864 27.781 -1.917 RESID 65 (Q): H 8.104 8.104 8.030 0.074 RESID 66 (P): HA 4.383 4.383 4.289 0.094 RESID 66 (P): CA 65.917 65.917 64.585 1.331 RESID 66 (P): CB 31.099 31.099 31.314 -0.215 RESID 67 (S): N 111.415 111.415 111.855 -0.440 RESID 67 (S): HA 4.493 4.493 4.564 -0.071 RESID 67 (S): CA 59.696 59.696 56.649 3.047 RESID 67 (S): CB 64.031 64.031 62.706 1.325 RESID 67 (S): H 7.824 7.824 7.711 0.113 RESID 68 (L): N 121.102 121.102 121.172 -0.070 RESID 68 (L): HA 3.816 3.816 3.992 -0.176 RESID 68 (L): CA 57.948 57.948 57.085 0.863 RESID 68 (L): CB 41.769 41.769 41.736 0.033 RESID 68 (L): H 7.647 7.647 7.358 0.289 RESID 69 (Q): N 116.415 116.415 119.294 -2.879 RESID 69 (Q): HA 4.069 4.069 4.090 -0.021 RESID 69 (Q): CA 58.470 58.470 58.141 0.329 RESID 69 (Q): CB 28.428 28.428 29.042 -0.614 RESID 69 (Q): H 8.060 8.060 8.407 -0.347 RESID 70 (T): N 106.728 106.728 109.148 -2.420 RESID 70 (T): HA 4.481 4.481 4.437 0.044 RESID 70 (T): CA 61.291 61.291 60.922 0.369 RESID 70 (T): CB 69.415 69.415 68.131 1.284 RESID 70 (T): H 7.515 7.515 7.963 -0.448 RESID 71 (G): N 109.540 109.540 109.761 -0.221 RESID 71 (G): CA 45.553 45.553 44.243 1.310 RESID 71 (G): H 7.692 7.692 7.246 0.446 RESID 72 (S): N 114.540 114.540 120.064 -5.524 RESID 72 (S): HA 4.625 4.625 4.365 0.260 RESID 72 (S): CA 57.319 57.319 57.964 -0.645 RESID 72 (S): CB 64.599 64.599 64.495 0.104 RESID 72 (S): H 8.045 8.045 8.346 -0.301 RESID 73 (E): N 124.228 124.228 121.016 3.212 RESID 73 (E): HA 4.087 4.087 4.039 0.048 RESID 73 (E): CA 59.380 59.380 60.032 -0.652 RESID 73 (E): CB 29.302 29.302 29.608 -0.306 RESID 73 (E): H 9.092 9.092 8.928 0.164 RESID 74 (E): N 120.165 120.165 119.912 0.253 RESID 74 (E): HA 4.289 4.289 4.417 -0.128 RESID 74 (E): CA 60.228 60.228 59.085 1.143 RESID 74 (E): CB 29.462 29.462 29.723 -0.261 RESID 74 (E): H 8.665 8.665 7.850 0.815 RESID 75 (L): N 121.415 121.415 121.034 0.381 RESID 75 (L): HA 4.161 4.161 4.009 0.152 RESID 75 (L): CA 57.953 57.953 58.189 -0.236 RESID 75 (L): CB 41.268 41.268 41.931 -0.663 RESID 75 (L): H 7.765 7.765 7.431 0.334 RESID 76 (R): N 119.228 119.228 119.344 -0.116 RESID 76 (R): HA 3.933 3.933 3.998 -0.065 RESID 76 (R): CA 59.682 59.682 59.375 0.307 RESID 76 (R): CB 29.197 29.197 30.023 -0.826 RESID 76 (R): H 7.868 7.868 8.153 -0.285 RESID 77 (S): N 114.228 114.228 115.755 -1.527 RESID 77 (S): HA 4.263 4.263 4.205 0.058 RESID 77 (S): CA 62.668 62.668 61.797 0.871 RESID 77 (S): CB 62.849 62.849 62.834 0.014 RESID 77 (S): H 8.576 8.576 8.160 0.416 RESID 78 (L): N 125.790 125.790 124.098 1.692 RESID 78 (L): HA 4.421 4.421 4.310 0.111 RESID 78 (L): CA 58.962 58.962 57.945 1.017 RESID 78 (L): CB 42.043 42.043 41.198 0.845 RESID 78 (L): H 8.458 8.458 8.142 0.316 RESID 79 (Y): N 119.852 119.852 119.397 0.455 RESID 79 (Y): HA 3.661 3.661 4.103 -0.442 RESID 79 (Y): CA 62.802 62.802 61.666 1.136 RESID 79 (Y): CB 39.194 39.194 38.401 0.793 RESID 79 (Y): H 8.694 8.694 8.591 0.103 RESID 80 (N): N 117.040 117.040 116.182 0.858 RESID 80 (N): HA 4.284 4.284 4.510 -0.226 RESID 80 (N): CA 55.787 55.787 56.364 -0.577 RESID 80 (N): CB 37.839 37.839 38.593 -0.754 RESID 80 (N): H 8.871 8.871 8.279 0.592 RESID 81 (T): N 115.790 115.790 117.518 -1.728 RESID 81 (T): HA 3.945 3.945 4.487 -0.542 RESID 81 (T): CA 67.855 67.855 66.864 0.991 RESID 81 (T): CB 69.140 69.140 69.476 -0.336 RESID 81 (T): H 8.119 8.119 7.711 0.408 RESID 82 (I): N 121.102 121.102 121.856 -0.754 RESID 82 (I): HA 3.668 3.668 3.752 -0.084 RESID 82 (I): CA 64.520 64.520 65.631 -1.111 RESID 82 (I): CB 36.486 36.486 37.415 -0.929 RESID 82 (I): H 8.090 8.090 8.785 -0.695 RESID 83 (A): N 125.165 125.165 122.620 2.545 RESID 83 (A): HA 3.891 3.891 3.915 -0.024 RESID 83 (A): CA 55.855 55.855 55.527 0.328 RESID 83 (A): CB 17.848 17.848 17.649 0.199 RESID 83 (A): H 8.782 8.782 7.511 1.271 RESID 84 (V): N 117.665 117.665 118.779 -1.114 RESID 84 (V): HA 3.328 3.328 3.680 -0.352 RESID 84 (V): CA 67.465 67.465 65.666 1.799 RESID 84 (V): CB 30.695 30.695 30.844 -0.149 RESID 84 (V): H 7.795 7.795 7.457 0.338 RESID 85 (L): N 122.040 122.040 121.601 0.439 RESID 85 (L): HA 3.815 3.815 3.924 -0.109 RESID 85 (L): CA 58.310 58.310 57.993 0.317 RESID 85 (L): CB 42.148 42.148 41.707 0.441 RESID 85 (L): H 8.163 8.163 8.385 -0.222 RESID 86 (Y): N 118.915 118.915 120.417 -1.502 RESID 86 (Y): HA 3.912 3.912 4.033 -0.121 RESID 86 (Y): CA 62.818 62.818 61.621 1.197 RESID 86 (Y): CB 38.287 38.287 37.908 0.379 RESID 86 (Y): H 9.062 9.062 8.134 0.928 RESID 87 (C): N 116.102 116.102 116.004 0.098 RESID 87 (C): HA 3.794 3.794 3.775 0.019 RESID 87 (C): CA 65.966 65.966 64.449 1.517 RESID 87 (C): CB 46.557 46.557 26.670 19.887 RESID 87 (C): H 7.515 7.515 7.997 -0.482 RESID 88 (V): N 119.978 119.978 118.732 1.246 RESID 88 (V): HA 3.878 3.878 3.817 0.061 RESID 88 (V): CA 66.446 66.446 65.058 1.387 RESID 88 (V): CB 31.496 31.496 31.391 0.105 RESID 88 (V): H 8.448 8.448 7.419 1.029 RESID 89 (H): N 118.915 118.915 115.086 3.829 RESID 89 (H): HA 4.875 4.875 4.517 0.358 RESID 89 (H): CA 57.120 57.120 56.833 0.287 RESID 89 (H): CB 29.083 29.083 29.202 -0.119 RESID 89 (H): H 8.797 8.797 7.177 1.620 RESID 90 (Q): N 116.728 116.728 116.681 0.047 RESID 90 (Q): HA 4.385 4.385 4.250 0.135 RESID 90 (Q): CA 55.289 55.289 56.743 -1.454 RESID 90 (Q): CB 30.952 30.952 30.333 0.619 RESID 90 (Q): H 7.986 7.986 7.675 0.311 RESID 91 (R): N 115.165 115.165 115.045 0.120 RESID 91 (R): HA 4.013 4.013 4.306 -0.293 RESID 91 (R): CA 57.183 57.183 56.118 1.065 RESID 91 (R): CB 26.049 26.049 31.427 -5.378 RESID 91 (R): H 7.883 7.883 7.689 0.194 RESID 92 (I): N 120.087 120.087 123.605 -3.518 RESID 92 (I): HA 3.985 3.985 4.002 -0.017 RESID 92 (I): CA 60.656 60.656 62.387 -1.731 RESID 92 (I): CB 38.930 38.930 38.084 0.846 RESID 92 (I): H 8.335 8.335 7.838 0.497 RESID 93 (D): N 129.228 129.228 128.663 0.565 RESID 93 (D): HA 4.485 4.485 4.810 -0.325 RESID 93 (D): CA 55.043 55.043 52.994 2.049 RESID 93 (D): CB 40.396 40.396 39.946 0.450 RESID 93 (D): H 8.620 8.620 8.503 0.117 RESID 94 (V): N 115.790 115.790 116.264 -0.474 RESID 94 (V): HA 4.633 4.633 4.097 0.536 RESID 94 (V): CA 59.120 59.120 62.103 -2.983 RESID 94 (V): CB 35.512 35.512 32.902 2.610 RESID 94 (V): H 7.751 7.751 7.562 0.189 RESID 95 (K): N 118.915 118.915 120.942 -2.027 RESID 95 (K): HA 4.393 4.393 4.234 0.159 RESID 95 (K): CA 56.671 56.671 57.029 -0.358 RESID 95 (K): CB 34.008 34.008 33.561 0.447 RESID 95 (K): H 9.239 9.239 8.847 0.392 RESID 96 (D): N 112.040 112.040 114.056 -2.016 RESID 96 (D): HA 5.562 5.562 5.271 0.291 RESID 96 (D): CA 52.829 52.829 52.483 0.346 RESID 96 (D): CB 44.604 44.604 43.908 0.696 RESID 96 (D): H 7.412 7.412 7.490 -0.078 RESID 97 (T): N 109.540 109.540 115.083 -5.543 RESID 97 (T): HA 3.661 3.661 4.120 -0.459 RESID 97 (T): CA 65.947 65.947 65.697 0.250 RESID 97 (T): CB 70.285 70.285 68.912 1.373 RESID 97 (T): H 7.250 7.250 8.275 -1.025 RESID 98 (K): N 121.102 121.102 122.275 -1.173 RESID 98 (K): HA 3.945 3.945 3.965 -0.020 RESID 98 (K): CA 59.628 59.628 59.869 -0.241 RESID 98 (K): CB 31.927 31.927 32.111 -0.184 RESID 98 (K): H 7.868 7.868 8.090 -0.222 RESID 99 (E): N 119.228 119.228 118.364 0.864 RESID 99 (E): HA 4.077 4.077 3.995 0.082 RESID 99 (E): CA 59.795 59.795 59.424 0.371 RESID 99 (E): CB 30.246 30.246 29.585 0.661 RESID 99 (E): H 8.384 8.384 8.449 -0.065 RESID 100 (A): N 118.915 118.915 122.827 -3.912 RESID 100 (A): HA 4.386 4.386 4.097 0.289 RESID 100 (A): CA 55.396 55.396 55.108 0.288 RESID 100 (A): CB 19.759 19.759 18.519 1.240 RESID 100 (A): H 7.382 7.382 7.281 0.101 RESID 101 (L): N 117.978 117.978 118.440 -0.462 RESID 101 (L): HA 4.020 4.020 3.932 0.088 RESID 101 (L): CA 57.975 57.975 57.853 0.122 RESID 101 (L): CB 41.493 41.493 41.463 0.030 RESID 101 (L): H 8.119 8.119 8.081 0.038 RESID 102 (D): N 120.478 120.478 119.011 1.467 RESID 102 (D): HA 4.367 4.367 4.414 -0.047 RESID 102 (D): CA 57.352 57.352 57.589 -0.237 RESID 102 (D): CB 39.722 39.722 40.972 -1.250 RESID 102 (D): H 8.679 8.679 7.977 0.702 RESID 103 (K): N 120.165 120.165 119.540 0.625 RESID 103 (K): HA 4.164 4.164 4.119 0.045 RESID 103 (K): CA 58.364 58.364 59.321 -0.957 RESID 103 (K): CB 31.532 31.532 32.503 -0.971 RESID 103 (K): H 8.207 8.207 7.655 0.552 RESID 104 (I): N 119.852 119.852 118.751 1.101 RESID 104 (I): HA 3.810 3.810 3.847 -0.037 RESID 104 (I): CA 64.608 64.608 64.856 -0.248 RESID 104 (I): CB 37.434 37.434 37.837 -0.403 RESID 104 (I): H 8.163 8.163 8.361 -0.198 RESID 105 (E): N 121.415 121.415 120.719 0.696 RESID 105 (E): HA 4.035 4.035 4.046 -0.011 RESID 105 (E): CA 59.634 59.634 59.527 0.107 RESID 105 (E): CB 32.756 32.756 29.770 2.986 RESID 105 (E): H 8.001 8.001 8.056 -0.055 RESID 106 (E): N 119.228 119.228 119.805 -0.577 RESID 106 (E): HA 4.090 4.090 3.990 0.100 RESID 106 (E): CA 59.267 59.267 59.588 -0.321 RESID 106 (E): CB 29.597 29.597 29.685 -0.088 RESID 106 (E): H 8.031 8.031 8.259 -0.228 RESID 107 (E): N 118.915 118.915 117.778 1.137 RESID 107 (E): HA 4.073 4.073 4.052 0.021 RESID 107 (E): CA 59.341 59.341 59.208 0.133 RESID 107 (E): CB 29.870 29.870 29.650 0.220 RESID 107 (E): H 8.016 8.016 7.741 0.275 RESID 108 (Q): N 118.290 118.290 117.635 0.655 RESID 108 (Q): HA 4.147 4.147 4.127 0.020 RESID 108 (Q): CA 58.407 58.407 58.252 0.156 RESID 108 (Q): CB 28.845 28.845 28.666 0.179 RESID 108 (Q): H 8.252 8.252 7.585 0.667 RESID 109 (N): N 118.290 118.290 118.810 -0.520 RESID 109 (N): HA 4.617 4.617 4.389 0.228 RESID 109 (N): CA 54.882 54.882 56.602 -1.720 RESID 109 (N): CB 38.525 38.525 38.354 0.171 RESID 109 (N): H 8.252 8.252 7.845 0.407 RESID 110 (K): N 120.478 120.478 118.096 2.382 RESID 110 (K): HA 4.230 4.230 4.015 0.215 RESID 110 (K): CA 58.311 58.311 59.194 -0.883 RESID 110 (K): CB 32.691 32.691 32.327 0.364 RESID 110 (K): H 8.031 8.031 7.825 0.206 RESID 111 (S): N 114.540 114.540 114.435 0.105 RESID 111 (S): HA 4.368 4.368 4.418 -0.050 RESID 111 (S): CA 59.764 59.764 60.796 -1.032 RESID 111 (S): CB 63.442 63.442 63.290 0.152 RESID 111 (S): H 8.031 8.031 7.866 0.165 RESID 112 (K): N 122.040 122.040 121.193 0.847 RESID 112 (K): HA 4.245 4.245 4.051 0.194 RESID 112 (K): CA 57.329 57.329 59.061 -1.732 RESID 112 (K): CB 32.775 32.775 32.575 0.200 RESID 112 (K): H 7.957 7.957 8.040 -0.083 RESID 113 (K): N 120.790 120.790 116.416 4.374 RESID 113 (K): HA 4.150 4.150 4.323 -0.173 RESID 113 (K): CA 59.134 59.134 58.085 1.049 RESID 113 (K): CB 32.766 32.766 32.599 0.167 RESID 113 (K): H 8.016 8.016 7.809 0.207 RESID 114 (K): N 121.728 121.728 120.635 1.093 RESID 114 (K): HA 4.263 4.263 4.328 -0.065 RESID 114 (K): CA 57.185 57.185 55.893 1.292 RESID 114 (K): CB 32.857 32.857 32.116 0.741 RESID 114 (K): H 8.119 8.119 7.631 0.488 RESID 115 (A): N 124.228 124.228 120.456 3.772 RESID 115 (A): HA 4.268 4.268 4.669 -0.401 RESID 115 (A): CA 53.035 53.035 52.225 0.810 RESID 115 (A): CB 19.038 19.038 19.252 -0.214 RESID 115 (A): H 8.178 8.178 7.910 0.268 RESID 116 (Q): N 119.228 119.228 118.523 0.705 RESID 116 (Q): HA 4.248 4.248 4.403 -0.155 RESID 116 (Q): CA 56.549 56.549 55.397 1.152 RESID 116 (Q): H 8.237 8.237 8.095 0.142 RESID 117 (Q): N 120.478 120.478 116.847 3.631 RESID 117 (Q): HA 4.269 4.269 4.024 0.244 RESID 117 (Q): CA 56.324 56.324 56.642 -0.318 RESID 117 (Q): CB 29.606 29.606 27.877 1.729 RESID 117 (Q): H 8.266 8.266 8.558 -0.292 RESID 118 (A): N 124.852 124.852 119.575 5.277 RESID 118 (A): HA 4.276 4.276 4.255 0.021 RESID 118 (A): CA 52.837 52.837 52.282 0.555 RESID 118 (A): CB 19.062 19.062 18.648 0.414 RESID 118 (A): H 8.266 8.266 7.971 0.295 RESID 119 (A): N 122.978 122.978 121.953 1.025 RESID 119 (A): HA 4.294 4.294 4.640 -0.346 RESID 119 (A): CA 52.637 52.637 51.769 0.868 RESID 119 (A): CB 19.201 19.201 18.476 0.725 RESID 119 (A): H 8.163 8.163 8.265 -0.102 RESID 120 (A): N 122.665 122.665 120.808 1.857 RESID 120 (A): HA 4.277 4.277 4.470 -0.193 RESID 120 (A): CA 52.736 52.736 53.012 -0.276 RESID 120 (A): CB 19.167 19.167 19.642 -0.475 RESID 120 (A): H 8.163 8.163 7.658 0.505 RESID 121 (D): N 119.228 119.228 118.623 0.605 RESID 121 (D): HA 4.682 4.682 4.550 0.132 RESID 121 (D): CA 54.264 54.264 55.576 -1.312 RESID 121 (D): CB 41.128 41.128 41.181 -0.053 RESID 121 (D): H 8.252 8.252 8.520 -0.268 RESID 122 (T): N 113.602 113.602 113.687 -0.085 RESID 122 (T): HA 4.358 4.358 4.349 0.009 RESID 122 (T): CA 61.971 61.971 62.025 -0.054 RESID 122 (T): CB 69.586 69.586 69.678 -0.092 RESID 122 (T): H 8.075 8.075 7.841 0.234 RESID 123 (G): N 110.478 110.478 109.161 1.317 RESID 123 (G): CA 45.603 45.603 44.956 0.647 RESID 123 (G): H 8.414 8.414 8.393 0.021 RESID 124 (N): N 118.602 118.602 119.064 -0.462 RESID 124 (N): HA 4.608 4.608 4.672 -0.064 RESID 124 (N): CA 54.733 54.733 52.123 2.610 RESID 124 (N): CB 38.538 38.538 40.112 -1.574 RESID 124 (N): H 8.266 8.266 8.207 0.059 RESID 125 (N): N 119.228 119.228 119.500 -0.272 RESID 125 (N): HA 4.724 4.724 4.727 -0.003 RESID 125 (N): CA 53.453 53.453 53.555 -0.102 RESID 125 (N): CB 38.813 38.813 38.874 -0.061 RESID 125 (N): H 8.443 8.443 8.696 -0.253 RESID 126 (S): N 115.790 115.790 117.143 -1.353 RESID 126 (S): HA 4.388 4.388 4.720 -0.332 RESID 126 (S): CA 58.851 58.851 57.497 1.354 RESID 126 (S): CB 63.926 63.926 65.418 -1.492 RESID 126 (S): H 8.266 8.266 8.148 0.118 RESID 127 (Q): N 121.728 121.728 119.369 2.359 RESID 127 (Q): HA 4.323 4.323 4.471 -0.148 RESID 127 (Q): CA 56.223 56.223 55.094 1.129 RESID 127 (Q): CB 29.168 29.168 29.118 0.050 RESID 127 (Q): H 8.355 8.355 8.338 0.017 RESID 128 (V): N 119.852 119.852 119.839 0.013 RESID 128 (V): HA 4.109 4.109 4.168 -0.059 RESID 128 (V): CA 62.665 62.665 62.525 0.140 RESID 128 (V): CB 32.769 32.769 32.699 0.070 RESID 128 (V): H 7.986 7.986 8.292 -0.306 RESID 129 (S): N 117.978 117.978 121.072 -3.094 RESID 129 (S): HA 4.136 4.136 4.695 -0.559 RESID 129 (S): CA 58.404 58.404 57.403 1.001 RESID 129 (S): CB 63.755 63.755 64.110 -0.355 RESID 129 (S): H 8.252 8.252 8.292 -0.040 RESID 130 (Q): N 121.728 121.728 122.024 -0.296 RESID 130 (Q): HA 4.355 4.355 4.215 0.140 RESID 130 (Q): CA 56.150 56.150 55.563 0.587 RESID 130 (Q): CB 29.373 29.373 29.322 0.051 RESID 130 (Q): H 8.355 8.355 8.498 -0.143 RESID 131 (N): N 118.290 118.290 116.555 1.735 RESID 131 (N): HA 4.632 4.632 4.181 0.451 RESID 131 (N): CA 53.568 53.568 53.918 -0.350 RESID 131 (N): H 8.252 8.252 8.414 -0.162 N HA C CA CB H RESID 4 (R): 1.040 -0.895 ----- 0.057 -1.122 -0.707 RESID 5 (A): 2.805 -0.171 ----- -0.045 -0.034 0.018 RESID 6 (S): 1.123 0.270 ----- -1.116 1.897 0.063 RESID 7 (V): 4.320 -0.296 ----- 1.394 -0.307 0.347 RESID 8 (L): -2.933 0.144 ----- -0.668 0.869 -0.183 RESID 9 (S): -1.280 0.073 ----- -0.404 -0.148 0.217 RESID 10 (G): 0.635 ----- ----- 0.678 ----- 0.262 RESID 11 (G): 1.360 ----- ----- 0.253 ----- 0.990 RESID 12 (E): -1.868 -0.082 ----- 0.565 1.839 0.128 RESID 13 (L): -0.276 0.033 ----- -0.326 -0.980 0.037 RESID 14 (D): -2.727 0.070 ----- -0.426 0.380 -0.266 RESID 15 (K): -3.644 -0.066 ----- -0.325 0.303 -0.514 RESID 16 (W): -0.089 -0.143 ----- -0.326 1.639 0.427 RESID 17 (E): 11.041 0.375 ----- -1.943 0.295 -0.831 RESID 18 (K): -2.915 0.300 ----- -1.743 0.868 0.102 RESID 19 (I): 4.791 -0.506 ----- -0.400 0.426 -0.368 RESID 20 (R): 2.442 -0.042 ----- 1.776 -0.331 0.144 RESID 21 (L): -0.085 -0.394 ----- 1.300 -0.346 -0.296 RESID 22 (R): 5.059 0.178 ----- -0.327 -1.077 1.548 RESID 23 (P): ----- -0.006 ----- -1.523 -0.538 ----- RESID 24 (G): 4.415 ----- ----- 1.140 ----- 0.819 RESID 25 (G): -0.133 ----- ----- 0.073 ----- 0.571 RESID 26 (K): -1.917 -0.323 ----- 0.699 1.528 0.294 RESID 27 (K): -1.641 -0.246 ----- 1.421 -1.118 0.083 RESID 28 (Q): 2.623 0.519 ----- -0.538 4.028 0.124 RESID 29 (Y): 0.732 -0.679 ----- 1.107 -2.159 -0.442 RESID 30 (K): -2.914 0.301 ----- -1.042 2.768 1.446 RESID 31 (L): 3.896 0.123 ----- 0.952 -0.871 1.060 RESID 32 (K): -3.568 0.196 ----- -0.534 -0.261 -0.205 RESID 33 (H): 2.463 -0.087 ----- 3.269 2.248 0.241 RESID 34 (I): -0.530 0.006 ----- -1.165 -0.541 0.428 RESID 35 (V): 2.037 -0.243 ----- 1.515 1.086 -1.052 RESID 36 (W): -1.988 0.027 ----- 0.144 -0.630 0.721 RESID 37 (A): 1.352 -0.316 ----- 0.365 -0.976 0.188 RESID 38 (S): -4.102 -0.220 ----- 0.125 -0.224 0.347 RESID 39 (R): -1.748 0.159 ----- -0.978 -0.298 -0.150 RESID 40 (E): 1.691 -0.097 ----- -0.455 0.646 0.690 RESID 41 (L): -3.695 -0.182 ----- 0.333 -1.779 0.295 RESID 42 (E): -0.755 0.098 ----- 0.233 0.556 -0.178 RESID 43 (R): 1.148 0.024 ----- 0.478 -0.377 0.382 RESID 44 (F): -0.575 -0.006 ----- 0.352 1.092 -0.119 RESID 45 (A): -0.378 0.081 ----- 0.138 -0.585 0.267 RESID 46 (V): 0.829 -0.060 ----- -0.136 -0.097 0.165 RESID 47 (N): -1.342 -0.076 ----- -1.788 0.803 -0.452 RESID 48 (P): ----- -0.166 ----- -0.406 -0.159 ----- RESID 49 (G): 0.737 ----- ----- 0.215 ----- -0.043 RESID 50 (L): 0.337 0.006 ----- 1.185 -0.247 0.270 RESID 51 (L): -5.700 0.087 ----- -0.756 0.487 -0.286 RESID 52 (E): 0.617 -0.270 ----- 3.181 1.914 -0.108 RESID 53 (T): 12.096 -0.178 ----- -1.132 1.742 -0.301 RESID 54 (S): -2.394 -0.224 ----- 1.256 -0.447 0.324 RESID 55 (E): 0.038 -0.306 ----- 0.994 -0.573 0.376 RESID 56 (G): 1.749 ----- ----- 0.628 ----- 0.294 RESID 57 (C): -1.735 -0.178 ----- 1.874 20.887 -0.242 RESID 58 (R): 0.162 -0.009 ----- 0.553 -0.479 0.713 RESID 59 (Q): 0.830 -0.008 ----- 0.583 -0.603 0.484 RESID 60 (I): 0.792 -0.082 ----- 0.422 -0.056 -0.212 RESID 61 (L): 0.400 -0.402 ----- 1.249 -0.417 0.764 RESID 62 (G): -1.197 ----- ----- 0.441 ----- 0.186 RESID 63 (Q): 1.283 -0.238 ----- 1.424 -0.261 0.305 RESID 64 (L): -1.844 0.031 ----- 0.335 2.074 0.915 RESID 65 (Q): 0.569 0.024 ----- 1.905 -1.917 0.074 RESID 66 (P): ----- 0.094 ----- 1.331 -0.215 ----- RESID 67 (S): -0.440 -0.071 ----- 3.047 1.325 0.113 RESID 68 (L): -0.070 -0.176 ----- 0.863 0.033 0.289 RESID 69 (Q): -2.879 -0.021 ----- 0.329 -0.614 -0.347 RESID 70 (T): -2.420 0.044 ----- 0.369 1.284 -0.448 RESID 71 (G): -0.221 ----- ----- 1.310 ----- 0.446 RESID 72 (S): -5.524 0.260 ----- -0.645 0.104 -0.301 RESID 73 (E): 3.212 0.048 ----- -0.652 -0.306 0.164 RESID 74 (E): 0.253 -0.128 ----- 1.143 -0.261 0.815 RESID 75 (L): 0.381 0.152 ----- -0.236 -0.663 0.334 RESID 76 (R): -0.116 -0.065 ----- 0.307 -0.826 -0.285 RESID 77 (S): -1.527 0.058 ----- 0.871 0.014 0.416 RESID 78 (L): 1.692 0.111 ----- 1.017 0.845 0.316 RESID 79 (Y): 0.455 -0.442 ----- 1.136 0.793 0.103 RESID 80 (N): 0.858 -0.226 ----- -0.577 -0.754 0.592 RESID 81 (T): -1.728 -0.542 ----- 0.991 -0.336 0.408 RESID 82 (I): -0.754 -0.084 ----- -1.111 -0.929 -0.695 RESID 83 (A): 2.545 -0.024 ----- 0.328 0.199 1.271 RESID 84 (V): -1.114 -0.352 ----- 1.799 -0.149 0.338 RESID 85 (L): 0.439 -0.109 ----- 0.317 0.441 -0.222 RESID 86 (Y): -1.502 -0.121 ----- 1.197 0.379 0.928 RESID 87 (C): 0.098 0.019 ----- 1.517 19.887 -0.482 RESID 88 (V): 1.246 0.061 ----- 1.387 0.105 1.029 RESID 89 (H): 3.829 0.358 ----- 0.287 -0.119 1.620 RESID 90 (Q): 0.047 0.135 ----- -1.454 0.619 0.311 RESID 91 (R): 0.120 -0.293 ----- 1.065 -5.378 0.194 RESID 92 (I): -3.518 -0.017 ----- -1.731 0.846 0.497 RESID 93 (D): 0.565 -0.325 ----- 2.049 0.450 0.117 RESID 94 (V): -0.474 0.536 ----- -2.983 2.610 0.189 RESID 95 (K): -2.027 0.159 ----- -0.358 0.447 0.392 RESID 96 (D): -2.016 0.291 ----- 0.346 0.696 -0.078 RESID 97 (T): -5.543 -0.459 ----- 0.250 1.373 -1.025 RESID 98 (K): -1.173 -0.020 ----- -0.241 -0.184 -0.222 RESID 99 (E): 0.864 0.082 ----- 0.371 0.661 -0.065 RESID 100 (A): -3.912 0.289 ----- 0.288 1.240 0.101 RESID 101 (L): -0.462 0.088 ----- 0.122 0.030 0.038 RESID 102 (D): 1.467 -0.047 ----- -0.237 -1.250 0.702 RESID 103 (K): 0.625 0.045 ----- -0.957 -0.971 0.552 RESID 104 (I): 1.101 -0.037 ----- -0.248 -0.403 -0.198 RESID 105 (E): 0.696 -0.011 ----- 0.107 2.986 -0.055 RESID 106 (E): -0.577 0.100 ----- -0.321 -0.088 -0.228 RESID 107 (E): 1.137 0.021 ----- 0.133 0.220 0.275 RESID 108 (Q): 0.655 0.020 ----- 0.156 0.179 0.667 RESID 109 (N): -0.520 0.228 ----- -1.720 0.171 0.407 RESID 110 (K): 2.382 0.215 ----- -0.883 0.364 0.206 RESID 111 (S): 0.105 -0.050 ----- -1.032 0.152 0.165 RESID 112 (K): 0.847 0.194 ----- -1.732 0.200 -0.083 RESID 113 (K): 4.374 -0.173 ----- 1.049 0.167 0.207 RESID 114 (K): 1.093 -0.065 ----- 1.292 0.741 0.488 RESID 115 (A): 3.772 -0.401 ----- 0.810 -0.214 0.268 RESID 116 (Q): 0.705 -0.155 ----- 1.152 ----- 0.142 RESID 117 (Q): 3.631 0.244 ----- -0.318 1.729 -0.292 RESID 118 (A): 5.277 0.021 ----- 0.555 0.414 0.295 RESID 119 (A): 1.025 -0.346 ----- 0.868 0.725 -0.102 RESID 120 (A): 1.857 -0.193 ----- -0.276 -0.475 0.505 RESID 121 (D): 0.605 0.132 ----- -1.312 -0.053 -0.268 RESID 122 (T): -0.085 0.009 ----- -0.054 -0.092 0.234 RESID 123 (G): 1.317 ----- ----- 0.647 ----- 0.021 RESID 124 (N): -0.462 -0.064 ----- 2.610 -1.574 0.059 RESID 125 (N): -0.272 -0.003 ----- -0.102 -0.061 -0.253 RESID 126 (S): -1.353 -0.332 ----- 1.354 -1.492 0.118 RESID 127 (Q): 2.359 -0.148 ----- 1.129 0.050 0.017 RESID 128 (V): 0.013 -0.059 ----- 0.140 0.070 -0.306 RESID 129 (S): -3.094 -0.559 ----- 1.001 -0.355 -0.040 RESID 130 (Q): -0.296 0.140 ----- 0.587 0.051 -0.143 RESID 131 (N): 1.735 0.451 ----- -0.350 ----- -0.162 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 126 Average Difference: -0.252 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 138 Average Difference: 0.024 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 129 Average Difference: -0.255 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 2.887 ppm Count: 118 Average Difference: -0.460 +/- 2.862 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 126 Average Difference: -0.148 +/- 0.488 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.836 1.006 RESID 3 (A): HA 4.328 4.328 4.554 -0.226 RESID 3 (A): CA 52.537 52.537 52.027 0.510 RESID 3 (A): CB 17.251 17.251 19.618 -2.367 RESID 3 (A): H 8.183 8.183 7.900 0.283 RESID 4 (R): N 120.165 120.165 119.806 0.359 RESID 4 (R): HA 4.256 4.256 4.533 -0.277 RESID 4 (R): CA 55.965 55.965 56.058 -0.093 RESID 4 (R): CB 30.961 30.961 31.193 -0.232 RESID 4 (R): H 8.429 8.429 8.145 0.284 RESID 5 (A): N 125.165 125.165 124.465 0.700 RESID 5 (A): HA 4.282 4.282 4.407 -0.125 RESID 5 (A): CA 52.371 52.371 52.012 0.359 RESID 5 (A): CB 19.672 19.672 20.516 -0.844 RESID 5 (A): H 8.370 8.370 8.363 0.007 RESID 6 (S): N 114.540 114.540 118.988 -4.448 RESID 6 (S): HA 4.479 4.479 4.659 -0.180 RESID 6 (S): CA 57.804 57.804 57.517 0.287 RESID 6 (S): CB 64.034 64.034 63.014 1.020 RESID 6 (S): H 8.134 8.134 8.758 -0.624 RESID 7 (V): N 121.415 121.415 125.959 -4.544 RESID 7 (V): HA 3.617 3.617 3.879 -0.262 RESID 7 (V): CA 65.711 65.711 64.054 1.657 RESID 7 (V): CB 31.936 31.936 32.225 -0.289 RESID 7 (V): H 8.119 8.119 8.415 -0.296 RESID 8 (L): N 115.478 115.478 117.817 -2.339 RESID 8 (L): HA 4.932 4.932 4.741 0.191 RESID 8 (L): CA 52.507 52.507 53.094 -0.587 RESID 8 (L): CB 44.303 44.303 43.479 0.824 RESID 8 (L): H 7.382 7.382 7.548 -0.166 RESID 9 (S): N 118.290 118.290 119.423 -1.133 RESID 9 (S): HA 4.606 4.606 4.467 0.139 RESID 9 (S): CA 57.197 57.197 57.609 -0.412 RESID 9 (S): CB 65.426 65.426 65.074 0.352 RESID 9 (S): H 9.166 9.166 8.820 0.346 RESID 10 (G): N 109.228 109.228 108.484 0.744 RESID 10 (G): CA 47.674 47.674 47.005 0.669 RESID 10 (G): H 8.959 8.959 8.705 0.254 RESID 11 (G): N 111.102 111.102 109.876 1.226 RESID 11 (G): CA 46.661 46.661 46.430 0.231 RESID 11 (G): H 8.782 8.782 7.789 0.993 RESID 12 (E): N 120.165 120.165 122.295 -2.130 RESID 12 (E): HA 3.950 3.950 4.005 -0.055 RESID 12 (E): CA 59.096 59.096 58.709 0.387 RESID 12 (E): CB 31.290 31.290 29.445 1.845 RESID 12 (E): H 7.751 7.751 7.588 0.163 RESID 13 (L): N 121.415 121.415 121.877 -0.462 RESID 13 (L): HA 4.108 4.108 4.063 0.045 RESID 13 (L): CA 58.062 58.062 58.321 -0.259 RESID 13 (L): CB 40.936 40.936 41.756 -0.820 RESID 13 (L): H 8.340 8.340 8.370 -0.030 RESID 14 (D): N 116.415 116.415 119.123 -2.708 RESID 14 (D): HA 4.393 4.393 4.348 0.045 RESID 14 (D): CA 57.136 57.136 57.447 -0.311 RESID 14 (D): CB 41.086 41.086 40.690 0.396 RESID 14 (D): H 7.574 7.574 7.825 -0.251 RESID 15 (K): N 115.478 115.478 119.825 -4.347 RESID 15 (K): HA 4.046 4.046 4.131 -0.085 RESID 15 (K): CA 58.402 58.402 59.431 -1.030 RESID 15 (K): CB 32.359 32.359 32.371 -0.012 RESID 15 (K): H 7.117 7.117 7.695 -0.578 RESID 16 (W): N 121.693 121.693 121.232 0.461 RESID 16 (W): HA 4.025 4.025 4.149 -0.124 RESID 16 (W): CA 60.286 60.286 60.547 -0.261 RESID 16 (W): CB 31.113 31.113 29.608 1.505 RESID 16 (W): H 8.646 8.646 8.226 0.420 RESID 17 (E): N 127.710 127.710 116.688 11.022 RESID 17 (E): HA 4.691 4.691 4.346 0.345 RESID 17 (E): CA 56.769 56.769 58.927 -2.158 RESID 17 (E): CB 29.745 29.745 29.450 0.295 RESID 17 (E): H 7.571 7.571 8.141 -0.570 RESID 18 (K): N 115.790 115.790 118.306 -2.516 RESID 18 (K): HA 4.497 4.497 4.155 0.342 RESID 18 (K): CA 55.569 55.569 57.985 -2.416 RESID 18 (K): CB 33.939 33.939 33.133 0.806 RESID 18 (K): H 7.456 7.456 7.221 0.235 RESID 19 (I): N 124.228 124.228 119.416 4.812 RESID 19 (I): HA 3.557 3.557 3.933 -0.376 RESID 19 (I): CA 63.120 63.120 63.610 -0.490 RESID 19 (I): CB 38.182 38.182 37.621 0.561 RESID 19 (I): H 7.633 7.633 8.073 -0.440 RESID 20 (R): N 125.790 125.790 123.985 1.805 RESID 20 (R): HA 4.428 4.428 4.540 -0.112 RESID 20 (R): CA 56.495 56.495 55.060 1.435 RESID 20 (R): CB 31.537 31.537 31.601 -0.064 RESID 20 (R): H 8.031 8.031 8.404 -0.373 RESID 21 (L): N 120.165 120.165 120.694 -0.529 RESID 21 (L): HA 3.446 3.446 3.855 -0.409 RESID 21 (L): CA 58.235 58.235 56.740 1.495 RESID 21 (L): CB 41.535 41.535 42.128 -0.593 RESID 21 (L): H 7.810 7.810 7.981 -0.171 RESID 22 (R): N 119.540 119.540 114.988 4.552 RESID 22 (R): HA 4.845 4.845 4.607 0.238 RESID 22 (R): CA 52.844 52.844 52.812 0.032 RESID 22 (R): CB 31.617 31.617 29.842 1.775 RESID 22 (R): H 8.974 8.974 7.418 1.556 RESID 23 (P): HA 4.360 4.360 4.400 -0.040 RESID 23 (P): CA 63.436 63.436 64.114 -0.678 RESID 23 (P): CB 31.565 31.565 32.132 -0.567 RESID 24 (G): N 112.665 112.665 107.525 5.140 RESID 24 (G): CA 45.805 45.805 44.743 1.062 RESID 24 (G): H 9.138 9.138 8.030 1.108 RESID 25 (G): N 107.978 107.978 108.167 -0.189 RESID 25 (G): CA 44.572 44.572 44.449 0.123 RESID 25 (G): H 8.134 8.134 7.653 0.481 RESID 26 (K): N 117.665 117.665 119.623 -1.958 RESID 26 (K): HA 4.264 4.264 4.418 -0.154 RESID 26 (K): CA 56.853 56.853 55.576 1.277 RESID 26 (K): CB 34.056 34.056 32.591 1.465 RESID 26 (K): H 8.665 8.665 8.447 0.218 RESID 27 (K): N 117.925 117.925 119.699 -1.774 RESID 27 (K): HA 4.311 4.311 4.469 -0.158 RESID 27 (K): CA 57.211 57.211 55.121 2.090 RESID 27 (K): CB 33.878 33.878 33.799 0.079 RESID 27 (K): H 7.817 7.817 7.857 -0.040 RESID 28 (Q): N 122.978 122.978 119.755 3.223 RESID 28 (Q): HA 4.816 4.816 4.376 0.440 RESID 28 (Q): CA 54.473 54.473 54.612 -0.139 RESID 28 (Q): CB 34.054 34.054 31.144 2.910 RESID 28 (Q): H 8.458 8.458 8.334 0.124 RESID 29 (Y): N 119.540 119.540 119.170 0.370 RESID 29 (Y): HA 3.732 3.732 4.454 -0.722 RESID 29 (Y): CA 61.010 61.010 59.964 1.046 RESID 29 (Y): CB 37.216 37.216 39.413 -2.197 RESID 29 (Y): H 7.824 7.824 8.352 -0.528 RESID 30 (K): N 117.978 117.978 120.093 -2.115 RESID 30 (K): HA 5.216 5.216 4.856 0.360 RESID 30 (K): CA 54.065 54.065 54.786 -0.721 RESID 30 (K): CB 38.588 38.588 36.170 2.418 RESID 30 (K): H 10.610 10.610 9.175 1.435 RESID 31 (L): N 128.602 128.602 123.402 5.200 RESID 31 (L): HA 4.181 4.181 4.141 0.040 RESID 31 (L): CA 59.234 59.234 58.300 0.934 RESID 31 (L): CB 41.002 41.002 41.004 -0.002 RESID 31 (L): H 9.991 9.991 9.133 0.858 RESID 32 (K): N 115.165 115.165 118.817 -3.652 RESID 32 (K): HA 4.145 4.145 4.006 0.139 RESID 32 (K): CA 59.097 59.097 59.377 -0.280 RESID 32 (K): CB 31.559 31.559 31.679 -0.120 RESID 32 (K): H 8.399 8.399 8.698 -0.299 RESID 33 (H): N 119.540 119.540 117.364 2.176 RESID 33 (H): HA 4.604 4.604 4.686 -0.082 RESID 33 (H): CA 62.891 62.891 59.641 3.250 RESID 33 (H): CB 32.784 32.784 30.481 2.303 RESID 33 (H): H 8.193 8.193 7.897 0.296 RESID 34 (I): N 119.540 119.540 119.979 -0.439 RESID 34 (I): HA 3.794 3.794 3.767 0.027 RESID 34 (I): CA 63.848 63.848 65.031 -1.183 RESID 34 (I): CB 36.979 36.979 37.589 -0.610 RESID 34 (I): H 7.898 7.898 7.499 0.399 RESID 35 (V): N 122.040 122.040 119.385 2.655 RESID 35 (V): HA 3.612 3.612 3.790 -0.178 RESID 35 (V): CA 66.746 66.746 66.479 0.267 RESID 35 (V): CB 32.142 32.142 31.979 0.163 RESID 35 (V): H 7.706 7.706 8.540 -0.834 RESID 36 (W): N 119.986 119.986 122.097 -2.111 RESID 36 (W): HA 4.233 4.233 4.255 -0.022 RESID 36 (W): CA 62.110 62.110 61.872 0.238 RESID 36 (W): CB 28.412 28.412 29.639 -1.226 RESID 36 (W): H 8.452 8.452 7.971 0.481 RESID 37 (A): N 120.478 120.478 119.704 0.774 RESID 37 (A): HA 3.390 3.390 3.715 -0.325 RESID 37 (A): CA 55.113 55.113 54.910 0.203 RESID 37 (A): CB 17.430 17.430 18.427 -0.997 RESID 37 (A): H 8.311 8.311 8.328 -0.017 RESID 38 (S): N 111.415 111.415 114.955 -3.540 RESID 38 (S): HA 3.906 3.906 4.103 -0.197 RESID 38 (S): CA 62.801 62.801 62.357 0.444 RESID 38 (S): CB 62.829 62.829 63.045 -0.216 RESID 38 (S): H 8.259 8.259 7.615 0.644 RESID 39 (R): N 119.852 119.852 122.378 -2.526 RESID 39 (R): HA 4.146 4.146 4.012 0.134 RESID 39 (R): CA 58.410 58.410 59.349 -0.939 RESID 39 (R): CB 30.008 30.008 30.182 -0.174 RESID 39 (R): H 7.559 7.559 7.567 -0.008 RESID 40 (E): N 121.102 121.102 119.094 2.008 RESID 40 (E): HA 3.787 3.787 3.895 -0.108 RESID 40 (E): CA 58.281 58.281 58.787 -0.506 RESID 40 (E): CB 29.674 29.674 28.922 0.752 RESID 40 (E): H 8.222 8.222 7.495 0.727 RESID 41 (L): N 117.040 117.040 120.527 -3.487 RESID 41 (L): HA 3.953 3.953 4.110 -0.157 RESID 41 (L): CA 58.323 58.323 58.016 0.307 RESID 41 (L): CB 40.180 40.180 42.038 -1.858 RESID 41 (L): H 8.016 8.016 7.748 0.268 RESID 42 (E): N 117.352 117.352 118.667 -1.315 RESID 42 (E): HA 4.127 4.127 4.029 0.098 RESID 42 (E): CA 59.571 59.571 59.188 0.383 RESID 42 (E): CB 29.665 29.665 29.327 0.338 RESID 42 (E): H 7.559 7.559 7.773 -0.214 RESID 43 (R): N 119.540 119.540 118.705 0.835 RESID 43 (R): HA 4.042 4.042 3.996 0.046 RESID 43 (R): CA 58.490 58.490 58.442 0.048 RESID 43 (R): CB 29.665 29.665 30.163 -0.498 RESID 43 (R): H 7.647 7.647 7.294 0.353 RESID 44 (F): N 117.665 117.665 118.330 -0.665 RESID 44 (F): HA 4.614 4.614 4.625 -0.011 RESID 44 (F): CA 57.358 57.358 57.171 0.187 RESID 44 (F): CB 39.166 39.166 38.391 0.775 RESID 44 (F): H 7.529 7.529 7.735 -0.206 RESID 45 (A): N 118.915 118.915 119.329 -0.414 RESID 45 (A): HA 4.015 4.015 3.937 0.078 RESID 45 (A): CA 53.414 53.414 53.259 0.155 RESID 45 (A): CB 16.279 16.279 16.843 -0.564 RESID 45 (A): H 7.928 7.928 7.665 0.263 RESID 46 (V): N 119.540 119.540 118.672 0.868 RESID 46 (V): HA 4.095 4.095 4.165 -0.071 RESID 46 (V): CA 60.821 60.821 60.977 -0.156 RESID 46 (V): CB 33.366 33.366 33.311 0.055 RESID 46 (V): H 7.765 7.765 7.599 0.166 RESID 47 (N): N 125.790 125.790 126.954 -1.164 RESID 47 (N): HA 4.646 4.646 4.769 -0.123 RESID 47 (N): CA 50.997 50.997 52.717 -1.720 RESID 47 (N): CB 39.086 39.086 38.250 0.836 RESID 47 (N): H 8.399 8.399 8.843 -0.444 RESID 48 (P): HA 4.222 4.222 4.399 -0.177 RESID 48 (P): CA 64.314 64.314 64.369 -0.055 RESID 48 (P): CB 31.740 31.740 31.736 0.004 RESID 49 (G): N 108.290 108.290 107.717 0.573 RESID 49 (G): CA 46.530 46.530 46.175 0.354 RESID 49 (G): H 8.620 8.620 8.617 0.003 RESID 50 (L): N 121.728 121.728 121.603 0.125 RESID 50 (L): HA 4.146 4.146 4.157 -0.011 RESID 50 (L): CA 57.241 57.241 56.125 1.116 RESID 50 (L): CB 41.563 41.563 41.782 -0.219 RESID 50 (L): H 7.765 7.765 7.519 0.246 RESID 51 (L): N 112.040 112.040 118.351 -6.311 RESID 51 (L): HA 4.238 4.238 4.172 0.066 RESID 51 (L): CA 56.507 56.507 57.160 -0.652 RESID 51 (L): CB 42.490 42.490 42.016 0.474 RESID 51 (L): H 7.412 7.412 7.772 -0.360 RESID 52 (E): N 114.540 114.540 113.963 0.577 RESID 52 (E): HA 4.055 4.055 4.331 -0.276 RESID 52 (E): CA 58.384 58.384 55.191 3.193 RESID 52 (E): CB 31.058 31.058 29.516 1.542 RESID 52 (E): H 7.500 7.500 7.503 -0.003 RESID 53 (T): N 122.978 122.978 111.280 11.698 RESID 53 (T): HA 4.402 4.402 4.475 -0.073 RESID 53 (T): CA 58.306 58.306 60.902 -2.596 RESID 53 (T): CB 73.222 73.222 71.827 1.395 RESID 53 (T): H 7.235 7.235 7.560 -0.325 RESID 54 (S): N 119.228 119.228 121.101 -1.873 RESID 54 (S): HA 4.043 4.043 4.323 -0.280 RESID 54 (S): CA 62.657 62.657 61.325 1.332 RESID 54 (S): CB 62.562 62.562 63.114 -0.552 RESID 54 (S): H 9.313 9.313 8.968 0.345 RESID 55 (E): N 121.233 121.233 119.774 1.459 RESID 55 (E): HA 4.069 4.069 4.288 -0.219 RESID 55 (E): CA 59.675 59.675 58.796 0.879 RESID 55 (E): CB 28.999 28.999 29.610 -0.611 RESID 55 (E): H 8.975 8.975 8.593 0.382 RESID 56 (G): N 110.790 110.790 108.989 1.801 RESID 56 (G): CA 47.866 47.866 47.328 0.538 RESID 56 (G): H 8.517 8.517 8.247 0.270 RESID 57 (C): N 118.602 118.602 119.610 -1.008 RESID 57 (C): HA 4.020 4.020 4.163 -0.143 RESID 57 (C): CA 64.602 64.602 62.542 2.060 RESID 57 (C): CB 47.795 47.795 27.133 20.662 RESID 57 (C): H 8.122 8.122 8.202 -0.080 RESID 58 (R): N 119.540 119.540 118.343 1.197 RESID 58 (R): HA 3.550 3.550 3.436 0.114 RESID 58 (R): CA 59.707 59.707 59.067 0.640 RESID 58 (R): CB 29.449 29.449 29.886 -0.437 RESID 58 (R): H 8.488 8.488 7.603 0.885 RESID 59 (Q): N 119.852 119.852 118.689 1.163 RESID 59 (Q): HA 4.052 4.052 4.085 -0.033 RESID 59 (Q): CA 59.400 59.400 58.621 0.779 RESID 59 (Q): CB 28.234 28.234 28.929 -0.695 RESID 59 (Q): H 8.016 8.016 7.592 0.424 RESID 60 (I): N 120.790 120.790 119.877 0.913 RESID 60 (I): HA 3.611 3.611 3.734 -0.123 RESID 60 (I): CA 65.590 65.590 65.375 0.215 RESID 60 (I): CB 37.850 37.850 37.779 0.071 RESID 60 (I): H 8.163 8.163 8.514 -0.351 RESID 61 (L): N 118.915 118.915 117.878 1.037 RESID 61 (L): HA 3.895 3.895 4.142 -0.247 RESID 61 (L): CA 58.654 58.654 57.249 1.405 RESID 61 (L): CB 40.776 40.776 41.243 -0.467 RESID 61 (L): H 8.370 8.370 7.694 0.676 RESID 62 (G): N 104.332 104.332 107.593 -3.261 RESID 62 (G): CA 47.184 47.184 46.850 0.334 RESID 62 (G): H 7.883 7.883 7.877 0.006 RESID 63 (Q): N 119.852 119.852 119.122 0.730 RESID 63 (Q): HA 4.152 4.152 4.196 -0.044 RESID 63 (Q): CA 57.994 57.994 58.285 -0.291 RESID 63 (Q): CB 29.199 29.199 29.109 0.090 RESID 63 (Q): H 7.795 7.795 7.609 0.186 RESID 64 (L): N 117.040 117.040 119.695 -2.655 RESID 64 (L): HA 4.281 4.281 4.058 0.223 RESID 64 (L): CA 56.101 56.101 56.581 -0.480 RESID 64 (L): CB 44.243 44.243 41.966 2.277 RESID 64 (L): H 8.252 8.252 7.477 0.775 RESID 65 (Q): N 118.915 118.915 119.758 -0.843 RESID 65 (Q): HA 3.779 3.779 3.831 -0.052 RESID 65 (Q): CA 61.547 61.547 60.999 0.548 RESID 65 (Q): CB 25.864 25.864 26.835 -0.971 RESID 65 (Q): H 8.104 8.104 8.336 -0.232 RESID 66 (P): HA 4.383 4.383 4.308 0.075 RESID 66 (P): CA 65.917 65.917 64.835 1.082 RESID 66 (P): CB 31.099 31.099 31.196 -0.097 RESID 67 (S): N 111.415 111.415 113.897 -2.482 RESID 67 (S): HA 4.493 4.493 4.349 0.144 RESID 67 (S): CA 59.696 59.696 60.955 -1.259 RESID 67 (S): CB 64.031 64.031 63.207 0.824 RESID 67 (S): H 7.824 7.824 7.563 0.261 RESID 68 (L): N 121.102 121.102 121.952 -0.850 RESID 68 (L): HA 3.816 3.816 3.832 -0.016 RESID 68 (L): CA 57.948 57.948 58.019 -0.071 RESID 68 (L): CB 41.769 41.769 41.307 0.462 RESID 68 (L): H 7.647 7.647 7.963 -0.316 RESID 69 (Q): N 116.415 116.415 118.901 -2.486 RESID 69 (Q): HA 4.069 4.069 4.075 -0.006 RESID 69 (Q): CA 58.470 58.470 58.253 0.217 RESID 69 (Q): CB 28.428 28.428 28.807 -0.379 RESID 69 (Q): H 8.060 8.060 8.403 -0.343 RESID 70 (T): N 106.728 106.728 111.988 -5.260 RESID 70 (T): HA 4.481 4.481 4.539 -0.058 RESID 70 (T): CA 61.291 61.291 61.700 -0.409 RESID 70 (T): CB 69.415 69.415 69.134 0.281 RESID 70 (T): H 7.515 7.515 7.630 -0.115 RESID 71 (G): N 109.540 109.540 111.098 -1.558 RESID 71 (G): CA 45.553 45.553 44.526 1.027 RESID 71 (G): H 7.692 7.692 7.466 0.226 RESID 72 (S): N 114.540 114.540 114.721 -0.181 RESID 72 (S): HA 4.625 4.625 4.715 -0.090 RESID 72 (S): CA 57.319 57.319 57.168 0.151 RESID 72 (S): CB 64.599 64.599 65.310 -0.711 RESID 72 (S): H 8.045 8.045 7.898 0.147 RESID 73 (E): N 124.228 124.228 120.342 3.886 RESID 73 (E): HA 4.087 4.087 4.044 0.043 RESID 73 (E): CA 59.380 59.380 60.097 -0.717 RESID 73 (E): CB 29.302 29.302 29.458 -0.156 RESID 73 (E): H 9.092 9.092 8.974 0.118 RESID 74 (E): N 120.165 120.165 119.872 0.293 RESID 74 (E): HA 4.289 4.289 4.421 -0.132 RESID 74 (E): CA 60.228 60.228 59.316 0.912 RESID 74 (E): CB 29.462 29.462 29.725 -0.263 RESID 74 (E): H 8.665 8.665 7.830 0.835 RESID 75 (L): N 121.415 121.415 120.391 1.024 RESID 75 (L): HA 4.161 4.161 4.080 0.081 RESID 75 (L): CA 57.953 57.953 57.806 0.147 RESID 75 (L): CB 41.268 41.268 41.970 -0.702 RESID 75 (L): H 7.765 7.765 7.402 0.363 RESID 76 (R): N 119.228 119.228 119.510 -0.282 RESID 76 (R): HA 3.933 3.933 4.108 -0.175 RESID 76 (R): CA 59.682 59.682 59.138 0.544 RESID 76 (R): CB 29.197 29.197 30.298 -1.101 RESID 76 (R): H 7.868 7.868 7.956 -0.088 RESID 77 (S): N 114.228 114.228 116.647 -2.419 RESID 77 (S): HA 4.263 4.263 4.121 0.142 RESID 77 (S): CA 62.668 62.668 61.694 0.974 RESID 77 (S): CB 62.849 62.849 62.759 0.090 RESID 77 (S): H 8.576 8.576 8.084 0.492 RESID 78 (L): N 125.790 125.790 123.486 2.304 RESID 78 (L): HA 4.421 4.421 4.315 0.106 RESID 78 (L): CA 58.962 58.962 57.910 1.052 RESID 78 (L): CB 42.043 42.043 41.145 0.898 RESID 78 (L): H 8.458 8.458 8.038 0.420 RESID 79 (Y): N 119.852 119.852 119.601 0.251 RESID 79 (Y): HA 3.661 3.661 4.071 -0.410 RESID 79 (Y): CA 62.802 62.802 61.769 1.034 RESID 79 (Y): CB 39.194 39.194 38.341 0.853 RESID 79 (Y): H 8.694 8.694 7.999 0.695 RESID 80 (N): N 117.040 117.040 117.672 -0.632 RESID 80 (N): HA 4.284 4.284 4.454 -0.170 RESID 80 (N): CA 55.787 55.787 56.305 -0.518 RESID 80 (N): CB 37.839 37.839 37.951 -0.112 RESID 80 (N): H 8.871 8.871 8.058 0.813 RESID 81 (T): N 115.790 115.790 118.919 -3.129 RESID 81 (T): HA 3.945 3.945 4.269 -0.324 RESID 81 (T): CA 67.855 67.855 67.319 0.537 RESID 81 (T): CB 69.140 69.140 69.285 -0.145 RESID 81 (T): H 8.119 8.119 8.222 -0.103 RESID 82 (I): N 121.102 121.102 121.401 -0.299 RESID 82 (I): HA 3.668 3.668 3.775 -0.107 RESID 82 (I): CA 64.520 64.520 65.263 -0.743 RESID 82 (I): CB 36.486 36.486 37.407 -0.922 RESID 82 (I): H 8.090 8.090 8.729 -0.639 RESID 83 (A): N 125.165 125.165 123.345 1.820 RESID 83 (A): HA 3.891 3.891 3.889 0.002 RESID 83 (A): CA 55.855 55.855 55.216 0.639 RESID 83 (A): CB 17.848 17.848 17.961 -0.113 RESID 83 (A): H 8.782 8.782 7.434 1.348 RESID 84 (V): N 117.665 117.665 119.548 -1.883 RESID 84 (V): HA 3.328 3.328 3.495 -0.167 RESID 84 (V): CA 67.465 67.465 66.521 0.944 RESID 84 (V): CB 30.695 30.695 31.334 -0.639 RESID 84 (V): H 7.795 7.795 7.574 0.221 RESID 85 (L): N 122.040 122.040 119.920 2.120 RESID 85 (L): HA 3.815 3.815 3.926 -0.111 RESID 85 (L): CA 58.310 58.310 58.053 0.257 RESID 85 (L): CB 42.148 42.148 41.530 0.618 RESID 85 (L): H 8.163 8.163 8.258 -0.095 RESID 86 (Y): N 118.915 118.915 120.538 -1.623 RESID 86 (Y): HA 3.912 3.912 4.066 -0.154 RESID 86 (Y): CA 62.818 62.818 61.309 1.509 RESID 86 (Y): CB 38.287 38.287 37.808 0.479 RESID 86 (Y): H 9.062 9.062 7.920 1.142 RESID 87 (C): N 116.102 116.102 116.771 -0.669 RESID 87 (C): HA 3.794 3.794 3.574 0.220 RESID 87 (C): CA 65.966 65.966 65.049 0.917 RESID 87 (C): CB 46.557 46.557 27.109 19.448 RESID 87 (C): H 7.515 7.515 8.093 -0.578 RESID 88 (V): N 119.978 119.978 118.907 1.071 RESID 88 (V): HA 3.878 3.878 3.895 -0.017 RESID 88 (V): CA 66.446 66.446 66.517 -0.071 RESID 88 (V): CB 31.496 31.496 31.237 0.259 RESID 88 (V): H 8.448 8.448 7.569 0.879 RESID 89 (H): N 118.915 118.915 115.001 3.914 RESID 89 (H): HA 4.875 4.875 4.670 0.205 RESID 89 (H): CA 57.120 57.120 56.301 0.819 RESID 89 (H): CB 29.083 29.083 29.274 -0.191 RESID 89 (H): H 8.797 8.797 7.390 1.407 RESID 90 (Q): N 116.728 116.728 117.992 -1.264 RESID 90 (Q): HA 4.385 4.385 4.214 0.171 RESID 90 (Q): CA 55.289 55.289 54.694 0.595 RESID 90 (Q): CB 30.952 30.952 28.236 2.716 RESID 90 (Q): H 7.986 7.986 7.120 0.866 RESID 91 (R): N 115.165 115.165 118.168 -3.003 RESID 91 (R): HA 4.013 4.013 3.927 0.086 RESID 91 (R): CA 57.183 57.183 57.044 0.139 RESID 91 (R): CB 26.049 26.049 27.827 -1.778 RESID 91 (R): H 7.883 7.883 7.779 0.104 RESID 92 (I): N 120.087 120.087 119.799 0.288 RESID 92 (I): HA 3.985 3.985 4.270 -0.285 RESID 92 (I): CA 60.656 60.656 60.316 0.341 RESID 92 (I): CB 38.930 38.930 41.278 -2.348 RESID 92 (I): H 8.335 8.335 8.138 0.197 RESID 93 (D): N 129.228 129.228 126.103 3.125 RESID 93 (D): HA 4.485 4.485 5.025 -0.540 RESID 93 (D): CA 55.043 55.043 53.053 1.990 RESID 93 (D): CB 40.396 40.396 42.822 -2.426 RESID 93 (D): H 8.620 8.620 8.501 0.119 RESID 94 (V): N 115.790 115.790 117.066 -1.276 RESID 94 (V): HA 4.633 4.633 4.510 0.123 RESID 94 (V): CA 59.120 59.120 58.977 0.143 RESID 94 (V): CB 35.512 35.512 34.144 1.368 RESID 94 (V): H 7.751 7.751 8.230 -0.479 RESID 95 (K): N 118.915 118.915 118.306 0.609 RESID 95 (K): HA 4.393 4.393 4.401 -0.008 RESID 95 (K): CA 56.671 56.671 56.657 0.014 RESID 95 (K): CB 34.008 34.008 33.705 0.303 RESID 95 (K): H 9.239 9.239 8.824 0.415 RESID 96 (D): N 112.040 112.040 114.240 -2.200 RESID 96 (D): HA 5.562 5.562 5.304 0.258 RESID 96 (D): CA 52.829 52.829 52.870 -0.041 RESID 96 (D): CB 44.604 44.604 43.302 1.302 RESID 96 (D): H 7.412 7.412 7.662 -0.250 RESID 97 (T): N 109.540 109.540 114.468 -4.928 RESID 97 (T): HA 3.661 3.661 4.123 -0.462 RESID 97 (T): CA 65.947 65.947 66.616 -0.669 RESID 97 (T): CB 70.285 70.285 69.105 1.180 RESID 97 (T): H 7.250 7.250 8.362 -1.112 RESID 98 (K): N 121.102 121.102 121.592 -0.490 RESID 98 (K): HA 3.945 3.945 3.920 0.025 RESID 98 (K): CA 59.628 59.628 60.031 -0.403 RESID 98 (K): CB 31.927 31.927 32.234 -0.307 RESID 98 (K): H 7.868 7.868 8.004 -0.136 RESID 99 (E): N 119.228 119.228 118.644 0.584 RESID 99 (E): HA 4.077 4.077 4.031 0.046 RESID 99 (E): CA 59.795 59.795 59.710 0.085 RESID 99 (E): CB 30.246 30.246 29.506 0.740 RESID 99 (E): H 8.384 8.384 8.361 0.023 RESID 100 (A): N 118.915 118.915 122.304 -3.389 RESID 100 (A): HA 4.386 4.386 4.068 0.318 RESID 100 (A): CA 55.396 55.396 54.994 0.402 RESID 100 (A): CB 19.759 19.759 18.502 1.257 RESID 100 (A): H 7.382 7.382 7.350 0.032 RESID 101 (L): N 117.978 117.978 118.317 -0.339 RESID 101 (L): HA 4.020 4.020 3.853 0.167 RESID 101 (L): CA 57.975 57.975 58.237 -0.263 RESID 101 (L): CB 41.493 41.493 41.471 0.022 RESID 101 (L): H 8.119 8.119 8.081 0.038 RESID 102 (D): N 120.478 120.478 118.073 2.405 RESID 102 (D): HA 4.367 4.367 4.445 -0.078 RESID 102 (D): CA 57.352 57.352 57.168 0.184 RESID 102 (D): CB 39.722 39.722 40.514 -0.792 RESID 102 (D): H 8.679 8.679 8.072 0.607 RESID 103 (K): N 120.165 120.165 119.914 0.251 RESID 103 (K): HA 4.164 4.164 4.128 0.036 RESID 103 (K): CA 58.364 58.364 58.788 -0.424 RESID 103 (K): CB 31.532 31.532 32.373 -0.841 RESID 103 (K): H 8.207 8.207 7.512 0.695 RESID 104 (I): N 119.852 119.852 120.547 -0.695 RESID 104 (I): HA 3.810 3.810 3.740 0.070 RESID 104 (I): CA 64.608 64.608 65.879 -1.271 RESID 104 (I): CB 37.434 37.434 38.077 -0.643 RESID 104 (I): H 8.163 8.163 8.162 0.001 RESID 105 (E): N 121.415 121.415 120.330 1.085 RESID 105 (E): HA 4.035 4.035 3.831 0.204 RESID 105 (E): CA 59.634 59.634 60.006 -0.372 RESID 105 (E): CB 32.756 32.756 29.478 3.278 RESID 105 (E): H 8.001 8.001 8.179 -0.178 RESID 106 (E): N 119.228 119.228 118.664 0.564 RESID 106 (E): HA 4.090 4.090 4.016 0.074 RESID 106 (E): CA 59.267 59.267 59.288 -0.021 RESID 106 (E): CB 29.597 29.597 29.276 0.322 RESID 106 (E): H 8.031 8.031 7.728 0.303 RESID 107 (E): N 118.915 118.915 119.181 -0.266 RESID 107 (E): HA 4.073 4.073 4.062 0.011 RESID 107 (E): CA 59.341 59.341 59.410 -0.069 RESID 107 (E): CB 29.870 29.870 29.545 0.325 RESID 107 (E): H 8.016 8.016 7.628 0.388 RESID 108 (Q): N 118.290 118.290 118.630 -0.340 RESID 108 (Q): HA 4.147 4.147 4.128 0.019 RESID 108 (Q): CA 58.407 58.407 58.468 -0.061 RESID 108 (Q): CB 28.845 28.845 28.829 0.016 RESID 108 (Q): H 8.252 8.252 7.627 0.625 RESID 109 (N): N 118.290 118.290 119.202 -0.912 RESID 109 (N): HA 4.617 4.617 4.409 0.208 RESID 109 (N): CA 54.882 54.882 56.585 -1.703 RESID 109 (N): CB 38.525 38.525 38.545 -0.020 RESID 109 (N): H 8.252 8.252 8.393 -0.141 RESID 110 (K): N 120.478 120.478 119.589 0.889 RESID 110 (K): HA 4.230 4.230 4.060 0.170 RESID 110 (K): CA 58.311 58.311 59.787 -1.476 RESID 110 (K): CB 32.691 32.691 32.432 0.259 RESID 110 (K): H 8.031 8.031 7.875 0.156 RESID 111 (S): N 114.540 114.540 115.359 -0.819 RESID 111 (S): HA 4.368 4.368 4.220 0.148 RESID 111 (S): CA 59.764 59.764 61.882 -2.118 RESID 111 (S): CB 63.442 63.442 63.106 0.336 RESID 111 (S): H 8.031 8.031 7.693 0.338 RESID 112 (K): N 122.040 122.040 121.494 0.546 RESID 112 (K): HA 4.245 4.245 4.129 0.116 RESID 112 (K): CA 57.329 57.329 59.070 -1.741 RESID 112 (K): CB 32.775 32.775 32.638 0.137 RESID 112 (K): H 7.957 7.957 7.740 0.217 RESID 113 (K): N 120.790 120.790 120.088 0.702 RESID 113 (K): HA 4.150 4.150 4.086 0.064 RESID 113 (K): CA 59.134 59.134 58.879 0.255 RESID 113 (K): CB 32.766 32.766 32.410 0.356 RESID 113 (K): H 8.016 8.016 7.843 0.173 RESID 114 (K): N 121.728 121.728 117.411 4.317 RESID 114 (K): HA 4.263 4.263 4.120 0.143 RESID 114 (K): CA 57.185 57.185 58.889 -1.704 RESID 114 (K): CB 32.857 32.857 32.602 0.254 RESID 114 (K): H 8.119 8.119 7.954 0.165 RESID 115 (A): N 124.228 124.228 120.831 3.397 RESID 115 (A): HA 4.268 4.268 4.360 -0.092 RESID 115 (A): CA 53.035 53.035 53.903 -0.868 RESID 115 (A): CB 19.038 19.038 19.121 -0.083 RESID 115 (A): H 8.178 8.178 7.491 0.687 RESID 116 (Q): N 119.228 119.228 117.106 2.122 RESID 116 (Q): HA 4.248 4.248 4.454 -0.206 RESID 116 (Q): CA 56.549 56.549 55.291 1.258 RESID 116 (Q): H 8.237 8.237 7.645 0.592 RESID 117 (Q): N 120.478 120.478 118.940 1.538 RESID 117 (Q): HA 4.269 4.269 4.086 0.183 RESID 117 (Q): CA 56.324 56.324 58.761 -2.437 RESID 117 (Q): CB 29.606 29.606 28.805 0.801 RESID 117 (Q): H 8.266 8.266 8.186 0.080 RESID 118 (A): N 124.852 124.852 121.250 3.602 RESID 118 (A): HA 4.276 4.276 4.306 -0.030 RESID 118 (A): CA 52.837 52.837 53.772 -0.935 RESID 118 (A): CB 19.062 19.062 18.696 0.366 RESID 118 (A): H 8.266 8.266 8.137 0.129 RESID 119 (A): N 122.978 122.978 120.319 2.659 RESID 119 (A): HA 4.294 4.294 4.477 -0.183 RESID 119 (A): CA 52.637 52.637 51.685 0.952 RESID 119 (A): CB 19.201 19.201 17.430 1.771 RESID 119 (A): H 8.163 8.163 7.837 0.326 RESID 120 (A): N 122.665 122.665 122.262 0.403 RESID 120 (A): HA 4.277 4.277 4.387 -0.110 RESID 120 (A): CA 52.736 52.736 52.856 -0.120 RESID 120 (A): CB 19.167 19.167 19.397 -0.230 RESID 120 (A): H 8.163 8.163 7.517 0.646 RESID 121 (D): N 119.228 119.228 119.146 0.082 RESID 121 (D): HA 4.682 4.682 4.696 -0.014 RESID 121 (D): CA 54.264 54.264 54.709 -0.445 RESID 121 (D): CB 41.128 41.128 41.390 -0.262 RESID 121 (D): H 8.252 8.252 8.316 -0.064 RESID 122 (T): N 113.602 113.602 112.001 1.601 RESID 122 (T): HA 4.358 4.358 4.595 -0.237 RESID 122 (T): CA 61.971 61.971 61.055 0.916 RESID 122 (T): CB 69.586 69.586 70.033 -0.447 RESID 122 (T): H 8.075 8.075 7.503 0.572 RESID 123 (G): N 110.478 110.478 108.706 1.772 RESID 123 (G): CA 45.603 45.603 44.782 0.821 RESID 123 (G): H 8.414 8.414 9.064 -0.650 RESID 124 (N): N 118.602 118.602 119.159 -0.557 RESID 124 (N): HA 4.608 4.608 4.807 -0.199 RESID 124 (N): CA 54.733 54.733 51.965 2.768 RESID 124 (N): CB 38.538 38.538 40.087 -1.549 RESID 124 (N): H 8.266 8.266 8.519 -0.253 RESID 125 (N): N 119.228 119.228 117.147 2.081 RESID 125 (N): HA 4.724 4.724 5.050 -0.326 RESID 125 (N): CA 53.453 53.453 52.986 0.467 RESID 125 (N): CB 38.813 38.813 38.895 -0.082 RESID 125 (N): H 8.443 8.443 8.608 -0.165 RESID 126 (S): N 115.790 115.790 117.552 -1.762 RESID 126 (S): HA 4.388 4.388 4.517 -0.129 RESID 126 (S): CA 58.851 58.851 57.923 0.928 RESID 126 (S): CB 63.926 63.926 64.717 -0.791 RESID 126 (S): H 8.266 8.266 8.414 -0.148 RESID 127 (Q): N 121.728 121.728 121.148 0.580 RESID 127 (Q): HA 4.323 4.323 4.596 -0.273 RESID 127 (Q): CA 56.223 56.223 55.818 0.405 RESID 127 (Q): CB 29.168 29.168 31.079 -1.911 RESID 127 (Q): H 8.355 8.355 8.470 -0.115 RESID 128 (V): N 119.852 119.852 123.664 -3.812 RESID 128 (V): HA 4.109 4.109 4.224 -0.115 RESID 128 (V): CA 62.665 62.665 62.811 -0.146 RESID 128 (V): CB 32.769 32.769 31.786 0.983 RESID 128 (V): H 7.986 7.986 8.457 -0.471 RESID 129 (S): N 117.978 117.978 122.879 -4.901 RESID 129 (S): HA 4.136 4.136 4.800 -0.664 RESID 129 (S): CA 58.404 58.404 57.459 0.945 RESID 129 (S): CB 63.755 63.755 65.083 -1.328 RESID 129 (S): H 8.252 8.252 8.732 -0.480 RESID 130 (Q): N 121.728 121.728 121.007 0.721 RESID 130 (Q): HA 4.355 4.355 4.572 -0.217 RESID 130 (Q): CA 56.150 56.150 55.715 0.435 RESID 130 (Q): CB 29.373 29.373 29.981 -0.608 RESID 130 (Q): H 8.355 8.355 8.674 -0.319 RESID 131 (N): N 118.290 118.290 118.029 0.261 RESID 131 (N): HA 4.632 4.632 4.932 -0.300 RESID 131 (N): CA 53.568 53.568 52.892 0.675 RESID 131 (N): H 8.252 8.252 8.827 -0.575 N HA C CA CB H RESID 4 (R): 0.359 -0.277 ----- -0.093 -0.232 0.284 RESID 5 (A): 0.700 -0.125 ----- 0.359 -0.844 0.007 RESID 6 (S): -4.448 -0.180 ----- 0.287 1.020 -0.624 RESID 7 (V): -4.544 -0.262 ----- 1.657 -0.289 -0.296 RESID 8 (L): -2.339 0.191 ----- -0.587 0.824 -0.166 RESID 9 (S): -1.133 0.139 ----- -0.412 0.352 0.346 RESID 10 (G): 0.744 ----- ----- 0.669 ----- 0.254 RESID 11 (G): 1.226 ----- ----- 0.231 ----- 0.993 RESID 12 (E): -2.130 -0.055 ----- 0.387 1.845 0.163 RESID 13 (L): -0.462 0.045 ----- -0.259 -0.820 -0.030 RESID 14 (D): -2.708 0.045 ----- -0.311 0.396 -0.251 RESID 15 (K): -4.347 -0.085 ----- -1.030 -0.012 -0.578 RESID 16 (W): 0.461 -0.124 ----- -0.261 1.505 0.420 RESID 17 (E): 11.022 0.345 ----- -2.158 0.295 -0.570 RESID 18 (K): -2.516 0.342 ----- -2.416 0.806 0.235 RESID 19 (I): 4.812 -0.376 ----- -0.490 0.561 -0.440 RESID 20 (R): 1.805 -0.112 ----- 1.435 -0.064 -0.373 RESID 21 (L): -0.529 -0.409 ----- 1.495 -0.593 -0.171 RESID 22 (R): 4.552 0.238 ----- 0.032 1.775 1.556 RESID 23 (P): ----- -0.040 ----- -0.678 -0.567 ----- RESID 24 (G): 5.140 ----- ----- 1.062 ----- 1.108 RESID 25 (G): -0.189 ----- ----- 0.123 ----- 0.481 RESID 26 (K): -1.958 -0.154 ----- 1.277 1.465 0.218 RESID 27 (K): -1.774 -0.158 ----- 2.090 0.079 -0.040 RESID 28 (Q): 3.223 0.440 ----- -0.139 2.910 0.124 RESID 29 (Y): 0.370 -0.722 ----- 1.046 -2.197 -0.528 RESID 30 (K): -2.115 0.360 ----- -0.721 2.418 1.435 RESID 31 (L): 5.200 0.040 ----- 0.934 -0.002 0.858 RESID 32 (K): -3.652 0.139 ----- -0.280 -0.120 -0.299 RESID 33 (H): 2.176 -0.082 ----- 3.250 2.303 0.296 RESID 34 (I): -0.439 0.027 ----- -1.183 -0.610 0.399 RESID 35 (V): 2.655 -0.178 ----- 0.267 0.163 -0.834 RESID 36 (W): -2.111 -0.022 ----- 0.238 -1.226 0.481 RESID 37 (A): 0.774 -0.325 ----- 0.203 -0.997 -0.017 RESID 38 (S): -3.540 -0.197 ----- 0.444 -0.216 0.644 RESID 39 (R): -2.526 0.134 ----- -0.939 -0.174 -0.008 RESID 40 (E): 2.008 -0.108 ----- -0.506 0.752 0.727 RESID 41 (L): -3.487 -0.157 ----- 0.307 -1.858 0.268 RESID 42 (E): -1.315 0.098 ----- 0.383 0.338 -0.214 RESID 43 (R): 0.835 0.046 ----- 0.048 -0.498 0.353 RESID 44 (F): -0.665 -0.011 ----- 0.187 0.775 -0.206 RESID 45 (A): -0.414 0.078 ----- 0.155 -0.564 0.263 RESID 46 (V): 0.868 -0.071 ----- -0.156 0.055 0.166 RESID 47 (N): -1.164 -0.123 ----- -1.720 0.836 -0.444 RESID 48 (P): ----- -0.177 ----- -0.055 0.004 ----- RESID 49 (G): 0.573 ----- ----- 0.354 ----- 0.003 RESID 50 (L): 0.125 -0.011 ----- 1.116 -0.219 0.246 RESID 51 (L): -6.311 0.066 ----- -0.652 0.474 -0.360 RESID 52 (E): 0.577 -0.276 ----- 3.193 1.542 -0.003 RESID 53 (T): 11.698 -0.073 ----- -2.596 1.395 -0.325 RESID 54 (S): -1.873 -0.280 ----- 1.332 -0.552 0.345 RESID 55 (E): 1.459 -0.219 ----- 0.879 -0.611 0.382 RESID 56 (G): 1.801 ----- ----- 0.538 ----- 0.270 RESID 57 (C): -1.008 -0.143 ----- 2.060 20.662 -0.080 RESID 58 (R): 1.197 0.114 ----- 0.640 -0.437 0.885 RESID 59 (Q): 1.163 -0.033 ----- 0.779 -0.695 0.424 RESID 60 (I): 0.913 -0.123 ----- 0.215 0.071 -0.351 RESID 61 (L): 1.037 -0.247 ----- 1.405 -0.467 0.676 RESID 62 (G): -3.261 ----- ----- 0.334 ----- 0.006 RESID 63 (Q): 0.730 -0.044 ----- -0.291 0.090 0.186 RESID 64 (L): -2.655 0.223 ----- -0.480 2.277 0.775 RESID 65 (Q): -0.843 -0.052 ----- 0.548 -0.971 -0.232 RESID 66 (P): ----- 0.075 ----- 1.082 -0.097 ----- RESID 67 (S): -2.482 0.144 ----- -1.259 0.824 0.261 RESID 68 (L): -0.850 -0.016 ----- -0.071 0.462 -0.316 RESID 69 (Q): -2.486 -0.006 ----- 0.217 -0.379 -0.343 RESID 70 (T): -5.260 -0.058 ----- -0.409 0.281 -0.115 RESID 71 (G): -1.558 ----- ----- 1.027 ----- 0.226 RESID 72 (S): -0.181 -0.090 ----- 0.151 -0.711 0.147 RESID 73 (E): 3.886 0.043 ----- -0.717 -0.156 0.118 RESID 74 (E): 0.293 -0.132 ----- 0.912 -0.263 0.835 RESID 75 (L): 1.024 0.081 ----- 0.147 -0.702 0.363 RESID 76 (R): -0.282 -0.175 ----- 0.544 -1.101 -0.088 RESID 77 (S): -2.419 0.142 ----- 0.974 0.090 0.492 RESID 78 (L): 2.304 0.106 ----- 1.052 0.898 0.420 RESID 79 (Y): 0.251 -0.410 ----- 1.034 0.853 0.695 RESID 80 (N): -0.632 -0.170 ----- -0.518 -0.112 0.813 RESID 81 (T): -3.129 -0.324 ----- 0.537 -0.145 -0.103 RESID 82 (I): -0.299 -0.107 ----- -0.743 -0.922 -0.639 RESID 83 (A): 1.820 0.002 ----- 0.639 -0.113 1.348 RESID 84 (V): -1.883 -0.167 ----- 0.944 -0.639 0.221 RESID 85 (L): 2.120 -0.111 ----- 0.257 0.618 -0.095 RESID 86 (Y): -1.623 -0.154 ----- 1.509 0.479 1.142 RESID 87 (C): -0.669 0.220 ----- 0.917 19.448 -0.578 RESID 88 (V): 1.071 -0.017 ----- -0.071 0.259 0.879 RESID 89 (H): 3.914 0.205 ----- 0.819 -0.191 1.407 RESID 90 (Q): -1.264 0.171 ----- 0.595 2.716 0.866 RESID 91 (R): -3.003 0.086 ----- 0.139 -1.778 0.104 RESID 92 (I): 0.288 -0.285 ----- 0.341 -2.348 0.197 RESID 93 (D): 3.125 -0.540 ----- 1.990 -2.426 0.119 RESID 94 (V): -1.276 0.123 ----- 0.143 1.368 -0.479 RESID 95 (K): 0.609 -0.008 ----- 0.014 0.303 0.415 RESID 96 (D): -2.200 0.258 ----- -0.041 1.302 -0.250 RESID 97 (T): -4.928 -0.462 ----- -0.669 1.180 -1.112 RESID 98 (K): -0.490 0.025 ----- -0.403 -0.307 -0.136 RESID 99 (E): 0.584 0.046 ----- 0.085 0.740 0.023 RESID 100 (A): -3.389 0.318 ----- 0.402 1.257 0.032 RESID 101 (L): -0.339 0.167 ----- -0.263 0.022 0.038 RESID 102 (D): 2.405 -0.078 ----- 0.184 -0.792 0.607 RESID 103 (K): 0.251 0.036 ----- -0.424 -0.841 0.695 RESID 104 (I): -0.695 0.070 ----- -1.271 -0.643 0.001 RESID 105 (E): 1.085 0.204 ----- -0.372 3.278 -0.178 RESID 106 (E): 0.564 0.074 ----- -0.021 0.322 0.303 RESID 107 (E): -0.266 0.011 ----- -0.069 0.325 0.388 RESID 108 (Q): -0.340 0.019 ----- -0.061 0.016 0.625 RESID 109 (N): -0.912 0.208 ----- -1.703 -0.020 -0.141 RESID 110 (K): 0.889 0.170 ----- -1.476 0.259 0.156 RESID 111 (S): -0.819 0.148 ----- -2.118 0.336 0.338 RESID 112 (K): 0.546 0.116 ----- -1.741 0.137 0.217 RESID 113 (K): 0.702 0.064 ----- 0.255 0.356 0.173 RESID 114 (K): 4.317 0.143 ----- -1.704 0.254 0.165 RESID 115 (A): 3.397 -0.092 ----- -0.868 -0.083 0.687 RESID 116 (Q): 2.122 -0.206 ----- 1.258 ----- 0.592 RESID 117 (Q): 1.538 0.183 ----- -2.437 0.801 0.080 RESID 118 (A): 3.602 -0.030 ----- -0.935 0.366 0.129 RESID 119 (A): 2.659 -0.183 ----- 0.952 1.771 0.326 RESID 120 (A): 0.403 -0.110 ----- -0.120 -0.230 0.646 RESID 121 (D): 0.082 -0.014 ----- -0.445 -0.262 -0.064 RESID 122 (T): 1.601 -0.237 ----- 0.916 -0.447 0.572 RESID 123 (G): 1.772 ----- ----- 0.821 ----- -0.650 RESID 124 (N): -0.557 -0.199 ----- 2.768 -1.549 -0.253 RESID 125 (N): 2.081 -0.326 ----- 0.467 -0.082 -0.165 RESID 126 (S): -1.762 -0.129 ----- 0.928 -0.791 -0.148 RESID 127 (Q): 0.580 -0.273 ----- 0.405 -1.911 -0.115 RESID 128 (V): -3.812 -0.115 ----- -0.146 0.983 -0.471 RESID 129 (S): -4.901 -0.664 ----- 0.945 -1.328 -0.480 RESID 130 (Q): 0.721 -0.217 ----- 0.435 -0.608 -0.319 RESID 131 (N): 0.261 -0.300 ----- 0.675 ----- -0.575 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 126 Average Difference: -0.023 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 138 Average Difference: 0.022 +/- 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: 1.032 ppm Count: 129 Average Difference: -0.159 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 2.816 ppm Count: 118 Average Difference: -0.425 +/- 2.796 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 126 Average Difference: -0.152 +/- 0.489 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.342 0.500 RESID 3 (A): HA 4.328 4.328 4.655 -0.327 RESID 3 (A): CA 52.537 52.537 52.323 0.214 RESID 3 (A): CB 17.251 17.251 19.529 -2.278 RESID 3 (A): H 8.183 8.183 8.033 0.150 RESID 4 (R): N 120.165 120.165 119.815 0.350 RESID 4 (R): HA 4.256 4.256 4.716 -0.460 RESID 4 (R): CA 55.965 55.965 57.133 -1.167 RESID 4 (R): CB 30.961 30.961 31.605 -0.644 RESID 4 (R): H 8.429 8.429 8.364 0.065 RESID 5 (A): N 125.165 125.165 124.092 1.073 RESID 5 (A): HA 4.282 4.282 4.504 -0.222 RESID 5 (A): CA 52.371 52.371 52.314 0.057 RESID 5 (A): CB 19.672 19.672 20.630 -0.958 RESID 5 (A): H 8.370 8.370 7.950 0.420 RESID 6 (S): N 114.540 114.540 119.070 -4.530 RESID 6 (S): HA 4.479 4.479 4.711 -0.232 RESID 6 (S): CA 57.804 57.804 58.469 -0.665 RESID 6 (S): CB 64.034 64.034 63.723 0.311 RESID 6 (S): H 8.134 8.134 8.855 -0.721 RESID 7 (V): N 121.415 121.415 125.323 -3.908 RESID 7 (V): HA 3.617 3.617 3.964 -0.347 RESID 7 (V): CA 65.711 65.711 63.931 1.780 RESID 7 (V): CB 31.936 31.936 31.977 -0.041 RESID 7 (V): H 8.119 8.119 8.294 -0.175 RESID 8 (L): N 115.478 115.478 118.692 -3.214 RESID 8 (L): HA 4.932 4.932 4.824 0.108 RESID 8 (L): CA 52.507 52.507 53.060 -0.554 RESID 8 (L): CB 44.303 44.303 42.661 1.642 RESID 8 (L): H 7.382 7.382 7.562 -0.180 RESID 9 (S): N 118.290 118.290 119.221 -0.931 RESID 9 (S): HA 4.606 4.606 4.407 0.199 RESID 9 (S): CA 57.197 57.197 57.903 -0.706 RESID 9 (S): CB 65.426 65.426 64.735 0.691 RESID 9 (S): H 9.166 9.166 8.853 0.313 RESID 10 (G): N 109.228 109.228 108.580 0.648 RESID 10 (G): CA 47.674 47.674 47.070 0.604 RESID 10 (G): H 8.959 8.959 8.642 0.317 RESID 11 (G): N 111.102 111.102 109.770 1.332 RESID 11 (G): CA 46.661 46.661 46.443 0.218 RESID 11 (G): H 8.782 8.782 7.798 0.984 RESID 12 (E): N 120.165 120.165 122.086 -1.921 RESID 12 (E): HA 3.950 3.950 3.994 -0.044 RESID 12 (E): CA 59.096 59.096 58.730 0.366 RESID 12 (E): CB 31.290 31.290 29.443 1.847 RESID 12 (E): H 7.751 7.751 7.599 0.152 RESID 13 (L): N 121.415 121.415 121.634 -0.219 RESID 13 (L): HA 4.108 4.108 4.073 0.035 RESID 13 (L): CA 58.062 58.062 58.245 -0.183 RESID 13 (L): CB 40.936 40.936 41.865 -0.929 RESID 13 (L): H 8.340 8.340 8.316 0.024 RESID 14 (D): N 116.415 116.415 119.161 -2.746 RESID 14 (D): HA 4.393 4.393 4.340 0.053 RESID 14 (D): CA 57.136 57.136 57.430 -0.294 RESID 14 (D): CB 41.086 41.086 40.827 0.259 RESID 14 (D): H 7.574 7.574 7.835 -0.261 RESID 15 (K): N 115.478 115.478 119.190 -3.712 RESID 15 (K): HA 4.046 4.046 4.098 -0.052 RESID 15 (K): CA 58.402 58.402 58.739 -0.337 RESID 15 (K): CB 32.359 32.359 31.967 0.392 RESID 15 (K): H 7.117 7.117 7.664 -0.547 RESID 16 (W): N 121.693 121.693 121.771 -0.078 RESID 16 (W): HA 4.025 4.025 4.160 -0.135 RESID 16 (W): CA 60.286 60.286 60.566 -0.280 RESID 16 (W): CB 31.113 31.113 29.429 1.684 RESID 16 (W): H 8.646 8.646 8.231 0.415 RESID 17 (E): N 127.710 127.710 116.891 10.819 RESID 17 (E): HA 4.691 4.691 4.324 0.367 RESID 17 (E): CA 56.769 56.769 58.939 -2.170 RESID 17 (E): CB 29.745 29.745 29.365 0.380 RESID 17 (E): H 7.571 7.571 8.146 -0.575 RESID 18 (K): N 115.790 115.790 118.745 -2.955 RESID 18 (K): HA 4.497 4.497 4.165 0.332 RESID 18 (K): CA 55.569 55.569 57.056 -1.487 RESID 18 (K): CB 33.939 33.939 32.841 1.098 RESID 18 (K): H 7.456 7.456 7.259 0.197 RESID 19 (I): N 124.228 124.228 120.419 3.809 RESID 19 (I): HA 3.557 3.557 4.004 -0.447 RESID 19 (I): CA 63.120 63.120 63.547 -0.427 RESID 19 (I): CB 38.182 38.182 37.773 0.409 RESID 19 (I): H 7.633 7.633 8.141 -0.508 RESID 20 (R): N 125.790 125.790 124.676 1.114 RESID 20 (R): HA 4.428 4.428 4.553 -0.125 RESID 20 (R): CA 56.495 56.495 53.930 2.565 RESID 20 (R): CB 31.537 31.537 31.920 -0.383 RESID 20 (R): H 8.031 8.031 8.109 -0.078 RESID 21 (L): N 120.165 120.165 119.405 0.760 RESID 21 (L): HA 3.446 3.446 3.993 -0.547 RESID 21 (L): CA 58.235 58.235 57.194 1.041 RESID 21 (L): CB 41.535 41.535 42.121 -0.586 RESID 21 (L): H 7.810 7.810 7.703 0.107 RESID 22 (R): N 119.540 119.540 115.384 4.156 RESID 22 (R): HA 4.845 4.845 4.657 0.188 RESID 22 (R): CA 52.844 52.844 53.127 -0.283 RESID 22 (R): CB 31.617 31.617 32.241 -0.624 RESID 22 (R): H 8.974 8.974 7.668 1.306 RESID 23 (P): HA 4.360 4.360 4.548 -0.188 RESID 23 (P): CA 63.436 63.436 63.943 -0.507 RESID 23 (P): CB 31.565 31.565 32.271 -0.706 RESID 24 (G): N 112.665 112.665 106.975 5.690 RESID 24 (G): CA 45.805 45.805 44.595 1.210 RESID 24 (G): H 9.138 9.138 7.771 1.367 RESID 25 (G): N 107.978 107.978 107.867 0.111 RESID 25 (G): CA 44.572 44.572 44.592 -0.020 RESID 25 (G): H 8.134 8.134 7.655 0.479 RESID 26 (K): N 117.665 117.665 119.975 -2.310 RESID 26 (K): HA 4.264 4.264 4.530 -0.266 RESID 26 (K): CA 56.853 56.853 55.958 0.895 RESID 26 (K): CB 34.056 34.056 32.864 1.192 RESID 26 (K): H 8.665 8.665 8.266 0.399 RESID 27 (K): N 117.925 117.925 119.721 -1.796 RESID 27 (K): HA 4.311 4.311 4.557 -0.246 RESID 27 (K): CA 57.211 57.211 55.781 1.431 RESID 27 (K): CB 33.878 33.878 34.314 -0.436 RESID 27 (K): H 7.817 7.817 7.883 -0.066 RESID 28 (Q): N 122.978 122.978 121.543 1.435 RESID 28 (Q): HA 4.816 4.816 4.306 0.510 RESID 28 (Q): CA 54.473 54.473 55.371 -0.898 RESID 28 (Q): CB 34.054 34.054 30.042 4.012 RESID 28 (Q): H 8.458 8.458 8.406 0.052 RESID 29 (Y): N 119.540 119.540 119.254 0.286 RESID 29 (Y): HA 3.732 3.732 4.529 -0.797 RESID 29 (Y): CA 61.010 61.010 58.821 2.189 RESID 29 (Y): CB 37.216 37.216 39.474 -2.258 RESID 29 (Y): H 7.824 7.824 8.435 -0.611 RESID 30 (K): N 117.978 117.978 120.627 -2.649 RESID 30 (K): HA 5.216 5.216 4.867 0.349 RESID 30 (K): CA 54.065 54.065 54.397 -0.332 RESID 30 (K): CB 38.588 38.588 35.976 2.612 RESID 30 (K): H 10.610 10.610 9.178 1.432 RESID 31 (L): N 128.602 128.602 123.980 4.622 RESID 31 (L): HA 4.181 4.181 4.129 0.052 RESID 31 (L): CA 59.234 59.234 58.397 0.837 RESID 31 (L): CB 41.002 41.002 41.135 -0.133 RESID 31 (L): H 9.991 9.991 9.133 0.858 RESID 32 (K): N 115.165 115.165 118.037 -2.872 RESID 32 (K): HA 4.145 4.145 3.970 0.175 RESID 32 (K): CA 59.097 59.097 59.483 -0.387 RESID 32 (K): CB 31.559 31.559 31.840 -0.281 RESID 32 (K): H 8.399 8.399 8.655 -0.256 RESID 33 (H): N 119.540 119.540 117.077 2.463 RESID 33 (H): HA 4.604 4.604 4.699 -0.095 RESID 33 (H): CA 62.891 62.891 59.521 3.370 RESID 33 (H): CB 32.784 32.784 30.494 2.290 RESID 33 (H): H 8.193 8.193 8.072 0.121 RESID 34 (I): N 119.540 119.540 120.638 -1.098 RESID 34 (I): HA 3.794 3.794 3.889 -0.095 RESID 34 (I): CA 63.848 63.848 64.685 -0.837 RESID 34 (I): CB 36.979 36.979 37.657 -0.678 RESID 34 (I): H 7.898 7.898 7.544 0.354 RESID 35 (V): N 122.040 122.040 119.206 2.834 RESID 35 (V): HA 3.612 3.612 3.849 -0.237 RESID 35 (V): CA 66.746 66.746 65.973 0.773 RESID 35 (V): CB 32.142 32.142 31.262 0.880 RESID 35 (V): H 7.706 7.706 8.494 -0.788 RESID 36 (W): N 119.986 119.986 122.259 -2.273 RESID 36 (W): HA 4.233 4.233 4.216 0.017 RESID 36 (W): CA 62.110 62.110 62.041 0.069 RESID 36 (W): CB 28.412 28.412 29.350 -0.938 RESID 36 (W): H 8.452 8.452 7.879 0.573 RESID 37 (A): N 120.478 120.478 119.338 1.140 RESID 37 (A): HA 3.390 3.390 3.683 -0.293 RESID 37 (A): CA 55.113 55.113 54.794 0.319 RESID 37 (A): CB 17.430 17.430 18.306 -0.876 RESID 37 (A): H 8.311 8.311 8.272 0.039 RESID 38 (S): N 111.415 111.415 114.713 -3.298 RESID 38 (S): HA 3.906 3.906 4.046 -0.140 RESID 38 (S): CA 62.801 62.801 62.105 0.696 RESID 38 (S): CB 62.829 62.829 63.087 -0.258 RESID 38 (S): H 8.259 8.259 7.570 0.689 RESID 39 (R): N 119.852 119.852 120.403 -0.551 RESID 39 (R): HA 4.146 4.146 4.048 0.098 RESID 39 (R): CA 58.410 58.410 58.411 -0.001 RESID 39 (R): CB 30.008 30.008 29.954 0.054 RESID 39 (R): H 7.559 7.559 7.634 -0.075 RESID 40 (E): N 121.102 121.102 119.208 1.894 RESID 40 (E): HA 3.787 3.787 3.879 -0.092 RESID 40 (E): CA 58.281 58.281 58.489 -0.208 RESID 40 (E): CB 29.674 29.674 28.801 0.873 RESID 40 (E): H 8.222 8.222 7.457 0.765 RESID 41 (L): N 117.040 117.040 120.536 -3.496 RESID 41 (L): HA 3.953 3.953 4.093 -0.140 RESID 41 (L): CA 58.323 58.323 58.044 0.280 RESID 41 (L): CB 40.180 40.180 42.029 -1.849 RESID 41 (L): H 8.016 8.016 7.897 0.119 RESID 42 (E): N 117.352 117.352 118.441 -1.089 RESID 42 (E): HA 4.127 4.127 4.010 0.117 RESID 42 (E): CA 59.571 59.571 59.110 0.461 RESID 42 (E): CB 29.665 29.665 29.284 0.381 RESID 42 (E): H 7.559 7.559 7.735 -0.176 RESID 43 (R): N 119.540 119.540 118.872 0.668 RESID 43 (R): HA 4.042 4.042 4.003 0.039 RESID 43 (R): CA 58.490 58.490 58.335 0.155 RESID 43 (R): CB 29.665 29.665 30.167 -0.502 RESID 43 (R): H 7.647 7.647 7.241 0.406 RESID 44 (F): N 117.665 117.665 118.317 -0.652 RESID 44 (F): HA 4.614 4.614 4.623 -0.009 RESID 44 (F): CA 57.358 57.358 57.078 0.280 RESID 44 (F): CB 39.166 39.166 38.256 0.910 RESID 44 (F): H 7.529 7.529 7.687 -0.158 RESID 45 (A): N 118.915 118.915 119.661 -0.746 RESID 45 (A): HA 4.015 4.015 3.963 0.052 RESID 45 (A): CA 53.414 53.414 53.225 0.189 RESID 45 (A): CB 16.279 16.279 17.117 -0.838 RESID 45 (A): H 7.928 7.928 7.714 0.214 RESID 46 (V): N 119.540 119.540 119.105 0.435 RESID 46 (V): HA 4.095 4.095 4.189 -0.094 RESID 46 (V): CA 60.821 60.821 60.253 0.568 RESID 46 (V): CB 33.366 33.366 32.437 0.929 RESID 46 (V): H 7.765 7.765 7.652 0.113 RESID 47 (N): N 125.790 125.790 126.899 -1.109 RESID 47 (N): HA 4.646 4.646 4.745 -0.099 RESID 47 (N): CA 50.997 50.997 52.745 -1.748 RESID 47 (N): CB 39.086 39.086 39.514 -0.428 RESID 47 (N): H 8.399 8.399 8.810 -0.411 RESID 48 (P): HA 4.222 4.222 4.462 -0.240 RESID 48 (P): CA 64.314 64.314 64.303 0.011 RESID 48 (P): CB 31.740 31.740 31.722 0.018 RESID 49 (G): N 108.290 108.290 107.478 0.812 RESID 49 (G): CA 46.530 46.530 46.271 0.259 RESID 49 (G): H 8.620 8.620 8.392 0.228 RESID 50 (L): N 121.728 121.728 121.617 0.111 RESID 50 (L): HA 4.146 4.146 4.159 -0.013 RESID 50 (L): CA 57.241 57.241 56.104 1.137 RESID 50 (L): CB 41.563 41.563 41.766 -0.203 RESID 50 (L): H 7.765 7.765 7.528 0.237 RESID 51 (L): N 112.040 112.040 118.542 -6.502 RESID 51 (L): HA 4.238 4.238 4.169 0.069 RESID 51 (L): CA 56.507 56.507 57.263 -0.756 RESID 51 (L): CB 42.490 42.490 42.148 0.342 RESID 51 (L): H 7.412 7.412 7.781 -0.369 RESID 52 (E): N 114.540 114.540 113.919 0.621 RESID 52 (E): HA 4.055 4.055 4.343 -0.288 RESID 52 (E): CA 58.384 58.384 55.209 3.175 RESID 52 (E): CB 31.058 31.058 29.129 1.929 RESID 52 (E): H 7.500 7.500 7.495 0.005 RESID 53 (T): N 122.978 122.978 110.593 12.385 RESID 53 (T): HA 4.402 4.402 4.600 -0.198 RESID 53 (T): CA 58.306 58.306 59.513 -1.207 RESID 53 (T): CB 73.222 73.222 71.502 1.720 RESID 53 (T): H 7.235 7.235 7.495 -0.260 RESID 54 (S): N 119.228 119.228 121.397 -2.169 RESID 54 (S): HA 4.043 4.043 4.246 -0.203 RESID 54 (S): CA 62.657 62.657 61.190 1.468 RESID 54 (S): CB 62.562 62.562 62.896 -0.334 RESID 54 (S): H 9.313 9.313 8.995 0.318 RESID 55 (E): N 121.233 121.233 120.480 0.753 RESID 55 (E): HA 4.069 4.069 4.342 -0.273 RESID 55 (E): CA 59.675 59.675 58.675 1.000 RESID 55 (E): CB 28.999 28.999 29.617 -0.618 RESID 55 (E): H 8.975 8.975 8.653 0.322 RESID 56 (G): N 110.790 110.790 108.686 2.104 RESID 56 (G): CA 47.866 47.866 47.384 0.482 RESID 56 (G): H 8.517 8.517 8.258 0.259 RESID 57 (C): N 118.602 118.602 120.277 -1.675 RESID 57 (C): HA 4.020 4.020 4.065 -0.045 RESID 57 (C): CA 64.602 64.602 64.700 -0.098 RESID 57 (C): CB 47.795 47.795 27.753 20.042 RESID 57 (C): H 8.122 8.122 8.144 -0.022 RESID 58 (R): N 119.540 119.540 118.549 0.991 RESID 58 (R): HA 3.550 3.550 3.558 -0.008 RESID 58 (R): CA 59.707 59.707 59.378 0.329 RESID 58 (R): CB 29.449 29.449 29.969 -0.520 RESID 58 (R): H 8.488 8.488 7.953 0.535 RESID 59 (Q): N 119.852 119.852 119.082 0.770 RESID 59 (Q): HA 4.052 4.052 4.087 -0.035 RESID 59 (Q): CA 59.400 59.400 58.839 0.561 RESID 59 (Q): CB 28.234 28.234 28.701 -0.467 RESID 59 (Q): H 8.016 8.016 7.469 0.547 RESID 60 (I): N 120.790 120.790 120.632 0.158 RESID 60 (I): HA 3.611 3.611 3.652 -0.041 RESID 60 (I): CA 65.590 65.590 65.323 0.267 RESID 60 (I): CB 37.850 37.850 37.955 -0.105 RESID 60 (I): H 8.163 8.163 8.500 -0.337 RESID 61 (L): N 118.915 118.915 117.802 1.113 RESID 61 (L): HA 3.895 3.895 4.303 -0.408 RESID 61 (L): CA 58.654 58.654 57.211 1.443 RESID 61 (L): CB 40.776 40.776 41.214 -0.438 RESID 61 (L): H 8.370 8.370 8.203 0.167 RESID 62 (G): N 104.332 104.332 106.481 -2.149 RESID 62 (G): CA 47.184 47.184 46.688 0.496 RESID 62 (G): H 7.883 7.883 7.922 -0.039 RESID 63 (Q): N 119.852 119.852 118.373 1.479 RESID 63 (Q): HA 4.152 4.152 4.261 -0.109 RESID 63 (Q): CA 57.994 57.994 57.530 0.464 RESID 63 (Q): CB 29.199 29.199 29.611 -0.412 RESID 63 (Q): H 7.795 7.795 7.472 0.323 RESID 64 (L): N 117.040 117.040 118.537 -1.497 RESID 64 (L): HA 4.281 4.281 4.178 0.103 RESID 64 (L): CA 56.101 56.101 55.963 0.138 RESID 64 (L): CB 44.243 44.243 42.133 2.110 RESID 64 (L): H 8.252 8.252 7.332 0.920 RESID 65 (Q): N 118.915 118.915 118.245 0.670 RESID 65 (Q): HA 3.779 3.779 3.756 0.023 RESID 65 (Q): CA 61.547 61.547 59.494 2.053 RESID 65 (Q): CB 25.864 25.864 27.801 -1.937 RESID 65 (Q): H 8.104 8.104 8.016 0.088 RESID 66 (P): HA 4.383 4.383 4.308 0.075 RESID 66 (P): CA 65.917 65.917 64.670 1.247 RESID 66 (P): CB 31.099 31.099 31.290 -0.191 RESID 67 (S): N 111.415 111.415 113.250 -1.835 RESID 67 (S): HA 4.493 4.493 4.572 -0.079 RESID 67 (S): CA 59.696 59.696 58.215 1.481 RESID 67 (S): CB 64.031 64.031 62.538 1.493 RESID 67 (S): H 7.824 7.824 7.741 0.083 RESID 68 (L): N 121.102 121.102 122.107 -1.005 RESID 68 (L): HA 3.816 3.816 4.003 -0.187 RESID 68 (L): CA 57.948 57.948 57.264 0.684 RESID 68 (L): CB 41.769 41.769 41.811 -0.042 RESID 68 (L): H 7.647 7.647 7.231 0.416 RESID 69 (Q): N 116.415 116.415 118.268 -1.853 RESID 69 (Q): HA 4.069 4.069 4.167 -0.098 RESID 69 (Q): CA 58.470 58.470 57.783 0.687 RESID 69 (Q): CB 28.428 28.428 28.904 -0.476 RESID 69 (Q): H 8.060 8.060 8.424 -0.364 RESID 70 (T): N 106.728 106.728 109.690 -2.962 RESID 70 (T): HA 4.481 4.481 4.431 0.050 RESID 70 (T): CA 61.291 61.291 61.231 0.060 RESID 70 (T): CB 69.415 69.415 67.946 1.469 RESID 70 (T): H 7.515 7.515 7.986 -0.471 RESID 71 (G): N 109.540 109.540 109.755 -0.215 RESID 71 (G): CA 45.553 45.553 43.833 1.720 RESID 71 (G): H 7.692 7.692 7.336 0.356 RESID 72 (S): N 114.540 114.540 115.354 -0.814 RESID 72 (S): HA 4.625 4.625 4.666 -0.041 RESID 72 (S): CA 57.319 57.319 57.150 0.169 RESID 72 (S): CB 64.599 64.599 65.426 -0.827 RESID 72 (S): H 8.045 8.045 7.968 0.077 RESID 73 (E): N 124.228 124.228 121.049 3.179 RESID 73 (E): HA 4.087 4.087 4.094 -0.007 RESID 73 (E): CA 59.380 59.380 59.783 -0.403 RESID 73 (E): CB 29.302 29.302 29.380 -0.078 RESID 73 (E): H 9.092 9.092 9.014 0.078 RESID 74 (E): N 120.165 120.165 119.757 0.408 RESID 74 (E): HA 4.289 4.289 4.437 -0.148 RESID 74 (E): CA 60.228 60.228 59.758 0.470 RESID 74 (E): CB 29.462 29.462 29.777 -0.315 RESID 74 (E): H 8.665 8.665 7.799 0.866 RESID 75 (L): N 121.415 121.415 120.942 0.473 RESID 75 (L): HA 4.161 4.161 4.038 0.123 RESID 75 (L): CA 57.953 57.953 58.166 -0.213 RESID 75 (L): CB 41.268 41.268 41.992 -0.724 RESID 75 (L): H 7.765 7.765 7.732 0.033 RESID 76 (R): N 119.228 119.228 119.068 0.160 RESID 76 (R): HA 3.933 3.933 3.938 -0.005 RESID 76 (R): CA 59.682 59.682 59.974 -0.292 RESID 76 (R): CB 29.197 29.197 30.161 -0.964 RESID 76 (R): H 7.868 7.868 8.686 -0.818 RESID 77 (S): N 114.228 114.228 115.522 -1.294 RESID 77 (S): HA 4.263 4.263 4.229 0.034 RESID 77 (S): CA 62.668 62.668 62.295 0.372 RESID 77 (S): CB 62.849 62.849 62.997 -0.148 RESID 77 (S): H 8.576 8.576 8.066 0.510 RESID 78 (L): N 125.790 125.790 123.425 2.365 RESID 78 (L): HA 4.421 4.421 4.294 0.127 RESID 78 (L): CA 58.962 58.962 58.051 0.911 RESID 78 (L): CB 42.043 42.043 41.230 0.813 RESID 78 (L): H 8.458 8.458 8.094 0.364 RESID 79 (Y): N 119.852 119.852 119.359 0.493 RESID 79 (Y): HA 3.661 3.661 4.073 -0.412 RESID 79 (Y): CA 62.802 62.802 61.592 1.210 RESID 79 (Y): CB 39.194 39.194 38.221 0.973 RESID 79 (Y): H 8.694 8.694 8.593 0.101 RESID 80 (N): N 117.040 117.040 117.712 -0.672 RESID 80 (N): HA 4.284 4.284 4.426 -0.142 RESID 80 (N): CA 55.787 55.787 56.950 -1.163 RESID 80 (N): CB 37.839 37.839 38.862 -1.024 RESID 80 (N): H 8.871 8.871 7.905 0.966 RESID 81 (T): N 115.790 115.790 118.161 -2.371 RESID 81 (T): HA 3.945 3.945 4.305 -0.360 RESID 81 (T): CA 67.855 67.855 66.995 0.860 RESID 81 (T): CB 69.140 69.140 68.972 0.168 RESID 81 (T): H 8.119 8.119 8.204 -0.085 RESID 82 (I): N 121.102 121.102 121.172 -0.070 RESID 82 (I): HA 3.668 3.668 3.784 -0.116 RESID 82 (I): CA 64.520 64.520 65.372 -0.852 RESID 82 (I): CB 36.486 36.486 37.218 -0.732 RESID 82 (I): H 8.090 8.090 8.750 -0.660 RESID 83 (A): N 125.165 125.165 123.245 1.920 RESID 83 (A): HA 3.891 3.891 3.925 -0.034 RESID 83 (A): CA 55.855 55.855 55.184 0.671 RESID 83 (A): CB 17.848 17.848 17.970 -0.122 RESID 83 (A): H 8.782 8.782 7.317 1.465 RESID 84 (V): N 117.665 117.665 119.346 -1.681 RESID 84 (V): HA 3.328 3.328 3.605 -0.277 RESID 84 (V): CA 67.465 67.465 66.888 0.577 RESID 84 (V): CB 30.695 30.695 31.167 -0.472 RESID 84 (V): H 7.795 7.795 7.570 0.225 RESID 85 (L): N 122.040 122.040 120.159 1.881 RESID 85 (L): HA 3.815 3.815 3.953 -0.138 RESID 85 (L): CA 58.310 58.310 58.113 0.197 RESID 85 (L): CB 42.148 42.148 41.661 0.487 RESID 85 (L): H 8.163 8.163 8.101 0.062 RESID 86 (Y): N 118.915 118.915 120.559 -1.644 RESID 86 (Y): HA 3.912 3.912 4.041 -0.129 RESID 86 (Y): CA 62.818 62.818 61.603 1.215 RESID 86 (Y): CB 38.287 38.287 37.942 0.345 RESID 86 (Y): H 9.062 9.062 8.000 1.062 RESID 87 (C): N 116.102 116.102 115.614 0.488 RESID 87 (C): HA 3.794 3.794 3.788 0.006 RESID 87 (C): CA 65.966 65.966 64.166 1.800 RESID 87 (C): CB 46.557 46.557 26.630 19.927 RESID 87 (C): H 7.515 7.515 8.183 -0.668 RESID 88 (V): N 119.978 119.978 118.229 1.749 RESID 88 (V): HA 3.878 3.878 3.790 0.088 RESID 88 (V): CA 66.446 66.446 65.505 0.941 RESID 88 (V): CB 31.496 31.496 31.454 0.042 RESID 88 (V): H 8.448 8.448 7.400 1.048 RESID 89 (H): N 118.915 118.915 114.768 4.147 RESID 89 (H): HA 4.875 4.875 4.604 0.271 RESID 89 (H): CA 57.120 57.120 56.347 0.773 RESID 89 (H): CB 29.083 29.083 29.145 -0.062 RESID 89 (H): H 8.797 8.797 7.489 1.308 RESID 90 (Q): N 116.728 116.728 117.507 -0.779 RESID 90 (Q): HA 4.385 4.385 4.284 0.101 RESID 90 (Q): CA 55.289 55.289 56.737 -1.448 RESID 90 (Q): CB 30.952 30.952 30.581 0.371 RESID 90 (Q): H 7.986 7.986 7.670 0.316 RESID 91 (R): N 115.165 115.165 114.849 0.316 RESID 91 (R): HA 4.013 4.013 4.318 -0.305 RESID 91 (R): CA 57.183 57.183 56.105 1.078 RESID 91 (R): CB 26.049 26.049 30.450 -4.401 RESID 91 (R): H 7.883 7.883 7.642 0.241 RESID 92 (I): N 120.087 120.087 124.662 -4.575 RESID 92 (I): HA 3.985 3.985 3.951 0.034 RESID 92 (I): CA 60.656 60.656 61.740 -1.085 RESID 92 (I): CB 38.930 38.930 38.189 0.741 RESID 92 (I): H 8.335 8.335 7.731 0.604 RESID 93 (D): N 129.228 129.228 124.136 5.092 RESID 93 (D): HA 4.485 4.485 4.702 -0.216 RESID 93 (D): CA 55.043 55.043 52.562 2.481 RESID 93 (D): CB 40.396 40.396 40.852 -0.456 RESID 93 (D): H 8.620 8.620 8.318 0.302 RESID 94 (V): N 115.790 115.790 118.661 -2.871 RESID 94 (V): HA 4.633 4.633 3.978 0.655 RESID 94 (V): CA 59.120 59.120 62.505 -3.385 RESID 94 (V): CB 35.512 35.512 32.666 2.846 RESID 94 (V): H 7.751 7.751 7.658 0.093 RESID 95 (K): N 118.915 118.915 120.834 -1.919 RESID 95 (K): HA 4.393 4.393 4.278 0.115 RESID 95 (K): CA 56.671 56.671 58.438 -1.767 RESID 95 (K): CB 34.008 34.008 33.082 0.926 RESID 95 (K): H 9.239 9.239 8.552 0.687 RESID 96 (D): N 112.040 112.040 112.758 -0.718 RESID 96 (D): HA 5.562 5.562 5.259 0.303 RESID 96 (D): CA 52.829 52.829 52.286 0.543 RESID 96 (D): CB 44.604 44.604 42.996 1.608 RESID 96 (D): H 7.412 7.412 7.706 -0.294 RESID 97 (T): N 109.540 109.540 113.670 -4.130 RESID 97 (T): HA 3.661 3.661 4.012 -0.351 RESID 97 (T): CA 65.947 65.947 66.531 -0.584 RESID 97 (T): CB 70.285 70.285 68.900 1.386 RESID 97 (T): H 7.250 7.250 8.199 -0.949 RESID 98 (K): N 121.102 121.102 121.668 -0.566 RESID 98 (K): HA 3.945 3.945 4.024 -0.079 RESID 98 (K): CA 59.628 59.628 59.387 0.241 RESID 98 (K): CB 31.927 31.927 31.851 0.076 RESID 98 (K): H 7.868 7.868 8.027 -0.159 RESID 99 (E): N 119.228 119.228 118.796 0.432 RESID 99 (E): HA 4.077 4.077 4.053 0.024 RESID 99 (E): CA 59.795 59.795 59.247 0.548 RESID 99 (E): CB 30.246 30.246 29.265 0.981 RESID 99 (E): H 8.384 8.384 8.510 -0.126 RESID 100 (A): N 118.915 118.915 120.705 -1.790 RESID 100 (A): HA 4.386 4.386 4.138 0.248 RESID 100 (A): CA 55.396 55.396 54.728 0.668 RESID 100 (A): CB 19.759 19.759 18.467 1.292 RESID 100 (A): H 7.382 7.382 7.465 -0.083 RESID 101 (L): N 117.978 117.978 118.600 -0.622 RESID 101 (L): HA 4.020 4.020 4.010 0.010 RESID 101 (L): CA 57.975 57.975 57.891 0.084 RESID 101 (L): CB 41.493 41.493 41.911 -0.418 RESID 101 (L): H 8.119 8.119 7.788 0.331 RESID 102 (D): N 120.478 120.478 119.567 0.911 RESID 102 (D): HA 4.367 4.367 4.384 -0.017 RESID 102 (D): CA 57.352 57.352 57.417 -0.065 RESID 102 (D): CB 39.722 39.722 40.553 -0.831 RESID 102 (D): H 8.679 8.679 7.855 0.824 RESID 103 (K): N 120.165 120.165 119.798 0.367 RESID 103 (K): HA 4.164 4.164 4.155 0.009 RESID 103 (K): CA 58.364 58.364 59.174 -0.810 RESID 103 (K): CB 31.532 31.532 32.431 -0.899 RESID 103 (K): H 8.207 8.207 7.710 0.497 RESID 104 (I): N 119.852 119.852 119.531 0.321 RESID 104 (I): HA 3.810 3.810 3.768 0.042 RESID 104 (I): CA 64.608 64.608 65.152 -0.544 RESID 104 (I): CB 37.434 37.434 37.907 -0.473 RESID 104 (I): H 8.163 8.163 7.579 0.584 RESID 105 (E): N 121.415 121.415 120.355 1.060 RESID 105 (E): HA 4.035 4.035 3.986 0.049 RESID 105 (E): CA 59.634 59.634 59.768 -0.134 RESID 105 (E): CB 32.756 32.756 29.849 2.907 RESID 105 (E): H 8.001 8.001 8.475 -0.474 RESID 106 (E): N 119.228 119.228 119.760 -0.532 RESID 106 (E): HA 4.090 4.090 4.075 0.015 RESID 106 (E): CA 59.267 59.267 59.279 -0.012 RESID 106 (E): CB 29.597 29.597 29.642 -0.045 RESID 106 (E): H 8.031 8.031 8.089 -0.058 RESID 107 (E): N 118.915 118.915 118.216 0.699 RESID 107 (E): HA 4.073 4.073 4.131 -0.058 RESID 107 (E): CA 59.341 59.341 58.862 0.479 RESID 107 (E): CB 29.870 29.870 29.745 0.125 RESID 107 (E): H 8.016 8.016 7.818 0.198 RESID 108 (Q): N 118.290 118.290 116.749 1.541 RESID 108 (Q): HA 4.147 4.147 4.343 -0.196 RESID 108 (Q): CA 58.407 58.407 56.941 1.466 RESID 108 (Q): CB 28.845 28.845 29.129 -0.284 RESID 108 (Q): H 8.252 8.252 7.490 0.762 RESID 109 (N): N 118.290 118.290 120.170 -1.880 RESID 109 (N): HA 4.617 4.617 4.413 0.204 RESID 109 (N): CA 54.882 54.882 56.473 -1.591 RESID 109 (N): CB 38.525 38.525 38.685 -0.160 RESID 109 (N): H 8.252 8.252 8.423 -0.171 RESID 110 (K): N 120.478 120.478 119.448 1.030 RESID 110 (K): HA 4.230 4.230 3.961 0.269 RESID 110 (K): CA 58.311 58.311 59.553 -1.242 RESID 110 (K): CB 32.691 32.691 32.383 0.308 RESID 110 (K): H 8.031 8.031 7.731 0.300 RESID 111 (S): N 114.540 114.540 113.496 1.044 RESID 111 (S): HA 4.368 4.368 4.259 0.109 RESID 111 (S): CA 59.764 59.764 60.571 -0.807 RESID 111 (S): CB 63.442 63.442 63.102 0.341 RESID 111 (S): H 8.031 8.031 7.512 0.519 RESID 112 (K): N 122.040 122.040 118.936 3.104 RESID 112 (K): HA 4.245 4.245 4.114 0.131 RESID 112 (K): CA 57.329 57.329 58.783 -1.454 RESID 112 (K): CB 32.775 32.775 32.497 0.278 RESID 112 (K): H 7.957 7.957 7.475 0.482 RESID 113 (K): N 120.790 120.790 118.811 1.979 RESID 113 (K): HA 4.150 4.150 4.155 -0.005 RESID 113 (K): CA 59.134 59.134 58.463 0.671 RESID 113 (K): CB 32.766 32.766 32.613 0.153 RESID 113 (K): H 8.016 8.016 7.826 0.190 RESID 114 (K): N 121.728 121.728 118.137 3.591 RESID 114 (K): HA 4.263 4.263 4.359 -0.096 RESID 114 (K): CA 57.185 57.185 55.794 1.391 RESID 114 (K): CB 32.857 32.857 32.596 0.261 RESID 114 (K): H 8.119 8.119 7.480 0.639 RESID 115 (A): N 124.228 124.228 121.172 3.056 RESID 115 (A): HA 4.268 4.268 4.625 -0.357 RESID 115 (A): CA 53.035 53.035 52.455 0.580 RESID 115 (A): CB 19.038 19.038 19.424 -0.386 RESID 115 (A): H 8.178 8.178 7.498 0.680 RESID 116 (Q): N 119.228 119.228 118.857 0.371 RESID 116 (Q): HA 4.248 4.248 4.410 -0.162 RESID 116 (Q): CA 56.549 56.549 56.160 0.389 RESID 116 (Q): H 8.237 8.237 8.372 -0.135 RESID 117 (Q): N 120.478 120.478 119.555 0.923 RESID 117 (Q): HA 4.269 4.269 4.031 0.238 RESID 117 (Q): CA 56.324 56.324 58.761 -2.437 RESID 117 (Q): CB 29.606 29.606 28.255 1.351 RESID 117 (Q): H 8.266 8.266 8.238 0.028 RESID 118 (A): N 124.852 124.852 121.431 3.421 RESID 118 (A): HA 4.276 4.276 4.087 0.189 RESID 118 (A): CA 52.837 52.837 54.441 -1.604 RESID 118 (A): CB 19.062 19.062 18.326 0.736 RESID 118 (A): H 8.266 8.266 8.257 0.009 RESID 119 (A): N 122.978 122.978 119.238 3.740 RESID 119 (A): HA 4.294 4.294 4.350 -0.056 RESID 119 (A): CA 52.637 52.637 52.018 0.619 RESID 119 (A): CB 19.201 19.201 16.784 2.417 RESID 119 (A): H 8.163 8.163 8.071 0.092 RESID 120 (A): N 122.665 122.665 124.760 -2.095 RESID 120 (A): HA 4.277 4.277 4.295 -0.018 RESID 120 (A): CA 52.736 52.736 52.354 0.382 RESID 120 (A): CB 19.167 19.167 20.118 -0.951 RESID 120 (A): H 8.163 8.163 7.850 0.313 RESID 121 (D): N 119.228 119.228 121.994 -2.766 RESID 121 (D): HA 4.682 4.682 4.712 -0.030 RESID 121 (D): CA 54.264 54.264 53.950 0.313 RESID 121 (D): CB 41.128 41.128 39.670 1.458 RESID 121 (D): H 8.252 8.252 8.301 -0.049 RESID 122 (T): N 113.602 113.602 117.410 -3.808 RESID 122 (T): HA 4.358 4.358 4.516 -0.158 RESID 122 (T): CA 61.971 61.971 60.323 1.648 RESID 122 (T): CB 69.586 69.586 69.806 -0.220 RESID 122 (T): H 8.075 8.075 7.601 0.474 RESID 123 (G): N 110.478 110.478 107.610 2.868 RESID 123 (G): CA 45.603 45.603 45.097 0.506 RESID 123 (G): H 8.414 8.414 8.426 -0.012 RESID 124 (N): N 118.602 118.602 117.786 0.816 RESID 124 (N): HA 4.608 4.608 4.570 0.038 RESID 124 (N): CA 54.733 54.733 52.883 1.850 RESID 124 (N): CB 38.538 38.538 39.323 -0.785 RESID 124 (N): H 8.266 8.266 7.800 0.466 RESID 125 (N): N 119.228 119.228 118.581 0.647 RESID 125 (N): HA 4.724 4.724 4.484 0.239 RESID 125 (N): CA 53.453 53.453 54.310 -0.857 RESID 125 (N): CB 38.813 38.813 37.744 1.069 RESID 125 (N): H 8.443 8.443 8.526 -0.083 RESID 126 (S): N 115.790 115.790 118.623 -2.833 RESID 126 (S): HA 4.388 4.388 4.764 -0.376 RESID 126 (S): CA 58.851 58.851 57.418 1.433 RESID 126 (S): CB 63.926 63.926 65.362 -1.437 RESID 126 (S): H 8.266 8.266 8.329 -0.063 RESID 127 (Q): N 121.728 121.728 120.714 1.014 RESID 127 (Q): HA 4.323 4.323 4.237 0.086 RESID 127 (Q): CA 56.223 56.223 56.197 0.026 RESID 127 (Q): CB 29.168 29.168 29.084 0.084 RESID 127 (Q): H 8.355 8.355 8.379 -0.024 RESID 128 (V): N 119.852 119.852 121.615 -1.763 RESID 128 (V): HA 4.109 4.109 4.321 -0.212 RESID 128 (V): CA 62.665 62.665 62.092 0.573 RESID 128 (V): CB 32.769 32.769 32.269 0.500 RESID 128 (V): H 7.986 7.986 8.452 -0.466 RESID 129 (S): N 117.978 117.978 122.186 -4.208 RESID 129 (S): HA 4.136 4.136 4.610 -0.474 RESID 129 (S): CA 58.404 58.404 57.191 1.213 RESID 129 (S): CB 63.755 63.755 65.157 -1.402 RESID 129 (S): H 8.252 8.252 8.380 -0.128 RESID 130 (Q): N 121.728 121.728 121.519 0.209 RESID 130 (Q): HA 4.355 4.355 4.322 0.033 RESID 130 (Q): CA 56.150 56.150 56.352 -0.202 RESID 130 (Q): CB 29.373 29.373 29.322 0.051 RESID 130 (Q): H 8.355 8.355 8.509 -0.154 RESID 131 (N): N 118.290 118.290 118.593 -0.303 RESID 131 (N): HA 4.632 4.632 4.593 0.039 RESID 131 (N): CA 53.568 53.568 53.947 -0.379 RESID 131 (N): H 8.252 8.252 8.629 -0.377 N HA C CA CB H RESID 4 (R): 0.350 -0.460 ----- -1.167 -0.644 0.065 RESID 5 (A): 1.073 -0.222 ----- 0.057 -0.958 0.420 RESID 6 (S): -4.530 -0.232 ----- -0.665 0.311 -0.721 RESID 7 (V): -3.908 -0.347 ----- 1.780 -0.041 -0.175 RESID 8 (L): -3.214 0.108 ----- -0.554 1.642 -0.180 RESID 9 (S): -0.931 0.199 ----- -0.706 0.691 0.313 RESID 10 (G): 0.648 ----- ----- 0.604 ----- 0.317 RESID 11 (G): 1.332 ----- ----- 0.218 ----- 0.984 RESID 12 (E): -1.921 -0.044 ----- 0.366 1.847 0.152 RESID 13 (L): -0.219 0.035 ----- -0.183 -0.929 0.024 RESID 14 (D): -2.746 0.053 ----- -0.294 0.259 -0.261 RESID 15 (K): -3.712 -0.052 ----- -0.337 0.392 -0.547 RESID 16 (W): -0.078 -0.135 ----- -0.280 1.684 0.415 RESID 17 (E): 10.819 0.367 ----- -2.170 0.380 -0.575 RESID 18 (K): -2.955 0.332 ----- -1.487 1.098 0.197 RESID 19 (I): 3.809 -0.447 ----- -0.427 0.409 -0.508 RESID 20 (R): 1.114 -0.125 ----- 2.565 -0.383 -0.078 RESID 21 (L): 0.760 -0.547 ----- 1.041 -0.586 0.107 RESID 22 (R): 4.156 0.188 ----- -0.283 -0.624 1.306 RESID 23 (P): ----- -0.188 ----- -0.507 -0.706 ----- RESID 24 (G): 5.690 ----- ----- 1.210 ----- 1.367 RESID 25 (G): 0.111 ----- ----- -0.020 ----- 0.479 RESID 26 (K): -2.310 -0.266 ----- 0.895 1.192 0.399 RESID 27 (K): -1.796 -0.246 ----- 1.431 -0.436 -0.066 RESID 28 (Q): 1.435 0.510 ----- -0.898 4.012 0.052 RESID 29 (Y): 0.286 -0.797 ----- 2.189 -2.258 -0.611 RESID 30 (K): -2.649 0.349 ----- -0.332 2.612 1.432 RESID 31 (L): 4.622 0.052 ----- 0.837 -0.133 0.858 RESID 32 (K): -2.872 0.175 ----- -0.387 -0.281 -0.256 RESID 33 (H): 2.463 -0.095 ----- 3.370 2.290 0.121 RESID 34 (I): -1.098 -0.095 ----- -0.837 -0.678 0.354 RESID 35 (V): 2.834 -0.237 ----- 0.773 0.880 -0.788 RESID 36 (W): -2.273 0.017 ----- 0.069 -0.938 0.573 RESID 37 (A): 1.140 -0.293 ----- 0.319 -0.876 0.039 RESID 38 (S): -3.298 -0.140 ----- 0.696 -0.258 0.689 RESID 39 (R): -0.551 0.098 ----- -0.001 0.054 -0.075 RESID 40 (E): 1.894 -0.092 ----- -0.208 0.873 0.765 RESID 41 (L): -3.496 -0.140 ----- 0.280 -1.849 0.119 RESID 42 (E): -1.089 0.117 ----- 0.461 0.381 -0.176 RESID 43 (R): 0.668 0.039 ----- 0.155 -0.502 0.406 RESID 44 (F): -0.652 -0.009 ----- 0.280 0.910 -0.158 RESID 45 (A): -0.746 0.052 ----- 0.189 -0.838 0.214 RESID 46 (V): 0.435 -0.094 ----- 0.568 0.929 0.113 RESID 47 (N): -1.109 -0.099 ----- -1.748 -0.428 -0.411 RESID 48 (P): ----- -0.240 ----- 0.011 0.018 ----- RESID 49 (G): 0.812 ----- ----- 0.259 ----- 0.228 RESID 50 (L): 0.111 -0.013 ----- 1.137 -0.203 0.237 RESID 51 (L): -6.502 0.069 ----- -0.756 0.342 -0.369 RESID 52 (E): 0.621 -0.288 ----- 3.175 1.929 0.005 RESID 53 (T): 12.385 -0.198 ----- -1.207 1.720 -0.260 RESID 54 (S): -2.169 -0.203 ----- 1.468 -0.334 0.318 RESID 55 (E): 0.753 -0.273 ----- 1.000 -0.618 0.322 RESID 56 (G): 2.104 ----- ----- 0.482 ----- 0.259 RESID 57 (C): -1.675 -0.045 ----- -0.098 20.042 -0.022 RESID 58 (R): 0.991 -0.008 ----- 0.329 -0.520 0.535 RESID 59 (Q): 0.770 -0.035 ----- 0.561 -0.467 0.547 RESID 60 (I): 0.158 -0.041 ----- 0.267 -0.105 -0.337 RESID 61 (L): 1.113 -0.408 ----- 1.443 -0.438 0.167 RESID 62 (G): -2.149 ----- ----- 0.496 ----- -0.039 RESID 63 (Q): 1.479 -0.109 ----- 0.464 -0.412 0.323 RESID 64 (L): -1.497 0.103 ----- 0.138 2.110 0.920 RESID 65 (Q): 0.670 0.023 ----- 2.053 -1.937 0.088 RESID 66 (P): ----- 0.075 ----- 1.247 -0.191 ----- RESID 67 (S): -1.835 -0.079 ----- 1.481 1.493 0.083 RESID 68 (L): -1.005 -0.187 ----- 0.684 -0.042 0.416 RESID 69 (Q): -1.853 -0.098 ----- 0.687 -0.476 -0.364 RESID 70 (T): -2.962 0.050 ----- 0.060 1.469 -0.471 RESID 71 (G): -0.215 ----- ----- 1.720 ----- 0.356 RESID 72 (S): -0.814 -0.041 ----- 0.169 -0.827 0.077 RESID 73 (E): 3.179 -0.007 ----- -0.403 -0.078 0.078 RESID 74 (E): 0.408 -0.148 ----- 0.470 -0.315 0.866 RESID 75 (L): 0.473 0.123 ----- -0.213 -0.724 0.033 RESID 76 (R): 0.160 -0.005 ----- -0.292 -0.964 -0.818 RESID 77 (S): -1.294 0.034 ----- 0.372 -0.148 0.510 RESID 78 (L): 2.365 0.127 ----- 0.911 0.813 0.364 RESID 79 (Y): 0.493 -0.412 ----- 1.210 0.973 0.101 RESID 80 (N): -0.672 -0.142 ----- -1.163 -1.024 0.966 RESID 81 (T): -2.371 -0.360 ----- 0.860 0.168 -0.085 RESID 82 (I): -0.070 -0.116 ----- -0.852 -0.732 -0.660 RESID 83 (A): 1.920 -0.034 ----- 0.671 -0.122 1.465 RESID 84 (V): -1.681 -0.277 ----- 0.577 -0.472 0.225 RESID 85 (L): 1.881 -0.138 ----- 0.197 0.487 0.062 RESID 86 (Y): -1.644 -0.129 ----- 1.215 0.345 1.062 RESID 87 (C): 0.488 0.006 ----- 1.800 19.927 -0.668 RESID 88 (V): 1.749 0.088 ----- 0.941 0.042 1.048 RESID 89 (H): 4.147 0.271 ----- 0.773 -0.062 1.308 RESID 90 (Q): -0.779 0.101 ----- -1.448 0.371 0.316 RESID 91 (R): 0.316 -0.305 ----- 1.078 -4.401 0.241 RESID 92 (I): -4.575 0.034 ----- -1.085 0.741 0.604 RESID 93 (D): 5.092 -0.216 ----- 2.481 -0.456 0.302 RESID 94 (V): -2.871 0.655 ----- -3.385 2.846 0.093 RESID 95 (K): -1.919 0.115 ----- -1.767 0.926 0.687 RESID 96 (D): -0.718 0.303 ----- 0.543 1.608 -0.294 RESID 97 (T): -4.130 -0.351 ----- -0.584 1.386 -0.949 RESID 98 (K): -0.566 -0.079 ----- 0.241 0.076 -0.159 RESID 99 (E): 0.432 0.024 ----- 0.548 0.981 -0.126 RESID 100 (A): -1.790 0.248 ----- 0.668 1.292 -0.083 RESID 101 (L): -0.622 0.010 ----- 0.084 -0.418 0.331 RESID 102 (D): 0.911 -0.017 ----- -0.065 -0.831 0.824 RESID 103 (K): 0.367 0.009 ----- -0.810 -0.899 0.497 RESID 104 (I): 0.321 0.042 ----- -0.544 -0.473 0.584 RESID 105 (E): 1.060 0.049 ----- -0.134 2.907 -0.474 RESID 106 (E): -0.532 0.015 ----- -0.012 -0.045 -0.058 RESID 107 (E): 0.699 -0.058 ----- 0.479 0.125 0.198 RESID 108 (Q): 1.541 -0.196 ----- 1.466 -0.284 0.762 RESID 109 (N): -1.880 0.204 ----- -1.591 -0.160 -0.171 RESID 110 (K): 1.030 0.269 ----- -1.242 0.308 0.300 RESID 111 (S): 1.044 0.109 ----- -0.807 0.341 0.519 RESID 112 (K): 3.104 0.131 ----- -1.454 0.278 0.482 RESID 113 (K): 1.979 -0.005 ----- 0.671 0.153 0.190 RESID 114 (K): 3.591 -0.096 ----- 1.391 0.261 0.639 RESID 115 (A): 3.056 -0.357 ----- 0.580 -0.386 0.680 RESID 116 (Q): 0.371 -0.162 ----- 0.389 ----- -0.135 RESID 117 (Q): 0.923 0.238 ----- -2.437 1.351 0.028 RESID 118 (A): 3.421 0.189 ----- -1.604 0.736 0.009 RESID 119 (A): 3.740 -0.056 ----- 0.619 2.417 0.092 RESID 120 (A): -2.095 -0.018 ----- 0.382 -0.951 0.313 RESID 121 (D): -2.766 -0.030 ----- 0.313 1.458 -0.049 RESID 122 (T): -3.808 -0.158 ----- 1.648 -0.220 0.474 RESID 123 (G): 2.868 ----- ----- 0.506 ----- -0.012 RESID 124 (N): 0.816 0.038 ----- 1.850 -0.785 0.466 RESID 125 (N): 0.647 0.239 ----- -0.857 1.069 -0.083 RESID 126 (S): -2.833 -0.376 ----- 1.433 -1.437 -0.063 RESID 127 (Q): 1.014 0.086 ----- 0.026 0.084 -0.024 RESID 128 (V): -1.763 -0.212 ----- 0.573 0.500 -0.466 RESID 129 (S): -4.208 -0.474 ----- 1.213 -1.402 -0.128 RESID 130 (Q): 0.209 0.033 ----- -0.202 0.051 -0.154 RESID 131 (N): -0.303 0.039 ----- -0.379 ----- -0.377 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 126 Average Difference: -0.057 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 138 Average Difference: 0.036 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 129 Average Difference: -0.234 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 2.846 ppm Count: 118 Average Difference: -0.475 +/- 2.818 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 126 Average Difference: -0.171 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 126.433 -2.591 RESID 3 (A): HA 4.328 4.328 4.762 -0.434 RESID 3 (A): CA 52.537 52.537 51.680 0.857 RESID 3 (A): CB 17.251 17.251 19.151 -1.901 RESID 3 (A): H 8.183 8.183 8.229 -0.046 RESID 4 (R): N 120.165 120.165 123.591 -3.426 RESID 4 (R): HA 4.256 4.256 4.526 -0.270 RESID 4 (R): CA 55.965 55.965 55.996 -0.031 RESID 4 (R): CB 30.961 30.961 29.169 1.792 RESID 4 (R): H 8.429 8.429 8.542 -0.113 RESID 5 (A): N 125.165 125.165 126.309 -1.144 RESID 5 (A): HA 4.282 4.282 4.638 -0.356 RESID 5 (A): CA 52.371 52.371 51.909 0.462 RESID 5 (A): CB 19.672 19.672 20.460 -0.788 RESID 5 (A): H 8.370 8.370 8.238 0.132 RESID 6 (S): N 114.540 114.540 119.896 -5.356 RESID 6 (S): HA 4.479 4.479 4.564 -0.085 RESID 6 (S): CA 57.804 57.804 58.250 -0.446 RESID 6 (S): CB 64.034 64.034 63.435 0.599 RESID 6 (S): H 8.134 8.134 8.487 -0.353 RESID 7 (V): N 121.415 121.415 126.025 -4.610 RESID 7 (V): HA 3.617 3.617 3.904 -0.287 RESID 7 (V): CA 65.711 65.711 64.232 1.479 RESID 7 (V): CB 31.936 31.936 32.298 -0.362 RESID 7 (V): H 8.119 8.119 8.553 -0.434 RESID 8 (L): N 115.478 115.478 117.890 -2.412 RESID 8 (L): HA 4.932 4.932 4.864 0.068 RESID 8 (L): CA 52.507 52.507 53.053 -0.546 RESID 8 (L): CB 44.303 44.303 43.086 1.217 RESID 8 (L): H 7.382 7.382 7.509 -0.127 RESID 9 (S): N 118.290 118.290 120.191 -1.901 RESID 9 (S): HA 4.606 4.606 4.406 0.200 RESID 9 (S): CA 57.197 57.197 57.900 -0.703 RESID 9 (S): CB 65.426 65.426 65.296 0.130 RESID 9 (S): H 9.166 9.166 8.838 0.328 RESID 10 (G): N 109.228 109.228 108.824 0.404 RESID 10 (G): CA 47.674 47.674 46.965 0.709 RESID 10 (G): H 8.959 8.959 8.739 0.220 RESID 11 (G): N 111.102 111.102 109.832 1.270 RESID 11 (G): CA 46.661 46.661 46.457 0.204 RESID 11 (G): H 8.782 8.782 7.770 1.012 RESID 12 (E): N 120.165 120.165 122.200 -2.035 RESID 12 (E): HA 3.950 3.950 3.943 0.007 RESID 12 (E): CA 59.096 59.096 58.851 0.245 RESID 12 (E): CB 31.290 31.290 29.450 1.840 RESID 12 (E): H 7.751 7.751 7.547 0.204 RESID 13 (L): N 121.415 121.415 119.939 1.476 RESID 13 (L): HA 4.108 4.108 4.049 0.059 RESID 13 (L): CA 58.062 58.062 58.032 0.030 RESID 13 (L): CB 40.936 40.936 41.991 -1.055 RESID 13 (L): H 8.340 8.340 8.643 -0.303 RESID 14 (D): N 116.415 116.415 119.722 -3.307 RESID 14 (D): HA 4.393 4.393 4.364 0.029 RESID 14 (D): CA 57.136 57.136 57.747 -0.611 RESID 14 (D): CB 41.086 41.086 40.693 0.393 RESID 14 (D): H 7.574 7.574 7.601 -0.027 RESID 15 (K): N 115.478 115.478 119.481 -4.003 RESID 15 (K): HA 4.046 4.046 4.116 -0.070 RESID 15 (K): CA 58.402 58.402 58.527 -0.125 RESID 15 (K): CB 32.359 32.359 32.062 0.298 RESID 15 (K): H 7.117 7.117 7.558 -0.441 RESID 16 (W): N 121.693 121.693 121.441 0.252 RESID 16 (W): HA 4.025 4.025 4.210 -0.185 RESID 16 (W): CA 60.286 60.286 60.637 -0.351 RESID 16 (W): CB 31.113 31.113 29.410 1.703 RESID 16 (W): H 8.646 8.646 8.398 0.248 RESID 17 (E): N 127.710 127.710 117.443 10.267 RESID 17 (E): HA 4.691 4.691 4.336 0.355 RESID 17 (E): CA 56.769 56.769 58.997 -2.228 RESID 17 (E): CB 29.745 29.745 29.582 0.163 RESID 17 (E): H 7.571 7.571 8.092 -0.521 RESID 18 (K): N 115.790 115.790 118.892 -3.102 RESID 18 (K): HA 4.497 4.497 4.308 0.189 RESID 18 (K): CA 55.569 55.569 58.322 -2.753 RESID 18 (K): CB 33.939 33.939 33.109 0.829 RESID 18 (K): H 7.456 7.456 7.232 0.224 RESID 19 (I): N 124.228 124.228 119.817 4.411 RESID 19 (I): HA 3.557 3.557 4.002 -0.445 RESID 19 (I): CA 63.120 63.120 63.533 -0.413 RESID 19 (I): CB 38.182 38.182 37.846 0.336 RESID 19 (I): H 7.633 7.633 7.726 -0.093 RESID 20 (R): N 125.790 125.790 123.716 2.074 RESID 20 (R): HA 4.428 4.428 4.464 -0.036 RESID 20 (R): CA 56.495 56.495 55.029 1.466 RESID 20 (R): CB 31.537 31.537 32.195 -0.658 RESID 20 (R): H 8.031 8.031 8.140 -0.109 RESID 21 (L): N 120.165 120.165 121.082 -0.917 RESID 21 (L): HA 3.446 3.446 3.783 -0.337 RESID 21 (L): CA 58.235 58.235 57.088 1.147 RESID 21 (L): CB 41.535 41.535 42.039 -0.504 RESID 21 (L): H 7.810 7.810 7.619 0.191 RESID 22 (R): N 119.540 119.540 116.044 3.496 RESID 22 (R): HA 4.845 4.845 4.571 0.274 RESID 22 (R): CA 52.844 52.844 53.414 -0.570 RESID 22 (R): CB 31.617 31.617 32.210 -0.593 RESID 22 (R): H 8.974 8.974 7.644 1.330 RESID 23 (P): HA 4.360 4.360 4.409 -0.049 RESID 23 (P): CA 63.436 63.436 64.528 -1.092 RESID 23 (P): CB 31.565 31.565 32.269 -0.704 RESID 24 (G): N 112.665 112.665 106.307 6.358 RESID 24 (G): CA 45.805 45.805 44.652 1.153 RESID 24 (G): H 9.138 9.138 7.869 1.269 RESID 25 (G): N 107.978 107.978 107.679 0.299 RESID 25 (G): CA 44.572 44.572 44.523 0.049 RESID 25 (G): H 8.134 8.134 7.632 0.502 RESID 26 (K): N 117.665 117.665 119.759 -2.094 RESID 26 (K): HA 4.264 4.264 4.361 -0.097 RESID 26 (K): CA 56.853 56.853 55.758 1.095 RESID 26 (K): CB 34.056 34.056 32.691 1.365 RESID 26 (K): H 8.665 8.665 8.380 0.285 RESID 27 (K): N 117.925 117.925 119.989 -2.064 RESID 27 (K): HA 4.311 4.311 4.574 -0.263 RESID 27 (K): CA 57.211 57.211 55.309 1.902 RESID 27 (K): CB 33.878 33.878 33.860 0.018 RESID 27 (K): H 7.817 7.817 7.808 0.009 RESID 28 (Q): N 122.978 122.978 122.004 0.974 RESID 28 (Q): HA 4.816 4.816 4.228 0.588 RESID 28 (Q): CA 54.473 54.473 55.528 -1.055 RESID 28 (Q): CB 34.054 34.054 29.903 4.151 RESID 28 (Q): H 8.458 8.458 8.469 -0.011 RESID 29 (Y): N 119.540 119.540 119.255 0.285 RESID 29 (Y): HA 3.732 3.732 4.467 -0.735 RESID 29 (Y): CA 61.010 61.010 59.937 1.073 RESID 29 (Y): CB 37.216 37.216 39.192 -1.976 RESID 29 (Y): H 7.824 7.824 8.401 -0.577 RESID 30 (K): N 117.978 117.978 120.706 -2.728 RESID 30 (K): HA 5.216 5.216 4.889 0.327 RESID 30 (K): CA 54.065 54.065 55.061 -0.996 RESID 30 (K): CB 38.588 38.588 36.124 2.464 RESID 30 (K): H 10.610 10.610 9.222 1.388 RESID 31 (L): N 128.602 128.602 125.567 3.035 RESID 31 (L): HA 4.181 4.181 4.086 0.095 RESID 31 (L): CA 59.234 59.234 57.852 1.382 RESID 31 (L): CB 41.002 41.002 41.204 -0.202 RESID 31 (L): H 9.991 9.991 8.899 1.092 RESID 32 (K): N 115.165 115.165 118.772 -3.607 RESID 32 (K): HA 4.145 4.145 3.961 0.184 RESID 32 (K): CA 59.097 59.097 59.253 -0.156 RESID 32 (K): CB 31.559 31.559 31.944 -0.385 RESID 32 (K): H 8.399 8.399 8.657 -0.258 RESID 33 (H): N 119.540 119.540 116.960 2.580 RESID 33 (H): HA 4.604 4.604 4.741 -0.137 RESID 33 (H): CA 62.891 62.891 59.298 3.593 RESID 33 (H): CB 32.784 32.784 30.593 2.191 RESID 33 (H): H 8.193 8.193 8.020 0.173 RESID 34 (I): N 119.540 119.540 120.835 -1.295 RESID 34 (I): HA 3.794 3.794 3.862 -0.068 RESID 34 (I): CA 63.848 63.848 64.736 -0.888 RESID 34 (I): CB 36.979 36.979 37.770 -0.791 RESID 34 (I): H 7.898 7.898 7.553 0.345 RESID 35 (V): N 122.040 122.040 119.372 2.668 RESID 35 (V): HA 3.612 3.612 3.742 -0.130 RESID 35 (V): CA 66.746 66.746 66.789 -0.043 RESID 35 (V): CB 32.142 32.142 31.822 0.320 RESID 35 (V): H 7.706 7.706 8.545 -0.839 RESID 36 (W): N 119.986 119.986 122.474 -2.488 RESID 36 (W): HA 4.233 4.233 4.283 -0.050 RESID 36 (W): CA 62.110 62.110 61.777 0.333 RESID 36 (W): CB 28.412 28.412 29.526 -1.114 RESID 36 (W): H 8.452 8.452 7.793 0.659 RESID 37 (A): N 120.478 120.478 119.014 1.464 RESID 37 (A): HA 3.390 3.390 3.800 -0.410 RESID 37 (A): CA 55.113 55.113 54.726 0.387 RESID 37 (A): CB 17.430 17.430 18.104 -0.674 RESID 37 (A): H 8.311 8.311 8.057 0.254 RESID 38 (S): N 111.415 111.415 114.836 -3.421 RESID 38 (S): HA 3.906 3.906 4.108 -0.202 RESID 38 (S): CA 62.801 62.801 61.234 1.567 RESID 38 (S): CB 62.829 62.829 63.104 -0.275 RESID 38 (S): H 8.259 8.259 7.604 0.655 RESID 39 (R): N 119.852 119.852 120.407 -0.555 RESID 39 (R): HA 4.146 4.146 4.233 -0.087 RESID 39 (R): CA 58.410 58.410 58.341 0.069 RESID 39 (R): CB 30.008 30.008 30.432 -0.424 RESID 39 (R): H 7.559 7.559 7.658 -0.099 RESID 40 (E): N 121.102 121.102 119.604 1.498 RESID 40 (E): HA 3.787 3.787 3.828 -0.041 RESID 40 (E): CA 58.281 58.281 57.886 0.395 RESID 40 (E): CB 29.674 29.674 28.799 0.875 RESID 40 (E): H 8.222 8.222 7.363 0.859 RESID 41 (L): N 117.040 117.040 120.491 -3.451 RESID 41 (L): HA 3.953 3.953 4.116 -0.163 RESID 41 (L): CA 58.323 58.323 57.993 0.330 RESID 41 (L): CB 40.180 40.180 42.066 -1.886 RESID 41 (L): H 8.016 8.016 8.006 0.010 RESID 42 (E): N 117.352 117.352 118.296 -0.944 RESID 42 (E): HA 4.127 4.127 4.017 0.110 RESID 42 (E): CA 59.571 59.571 59.112 0.459 RESID 42 (E): CB 29.665 29.665 29.308 0.357 RESID 42 (E): H 7.559 7.559 7.614 -0.055 RESID 43 (R): N 119.540 119.540 118.574 0.966 RESID 43 (R): HA 4.042 4.042 4.018 0.024 RESID 43 (R): CA 58.490 58.490 57.765 0.725 RESID 43 (R): CB 29.665 29.665 29.939 -0.275 RESID 43 (R): H 7.647 7.647 7.514 0.133 RESID 44 (F): N 117.665 117.665 118.418 -0.753 RESID 44 (F): HA 4.614 4.614 4.689 -0.075 RESID 44 (F): CA 57.358 57.358 56.322 1.036 RESID 44 (F): CB 39.166 39.166 38.165 1.001 RESID 44 (F): H 7.529 7.529 7.586 -0.057 RESID 45 (A): N 118.915 118.915 119.965 -1.050 RESID 45 (A): HA 4.015 4.015 3.930 0.085 RESID 45 (A): CA 53.414 53.414 53.394 0.020 RESID 45 (A): CB 16.279 16.279 17.072 -0.793 RESID 45 (A): H 7.928 7.928 7.728 0.200 RESID 46 (V): N 119.540 119.540 118.828 0.712 RESID 46 (V): HA 4.095 4.095 4.138 -0.043 RESID 46 (V): CA 60.821 60.821 61.129 -0.308 RESID 46 (V): CB 33.366 33.366 32.731 0.635 RESID 46 (V): H 7.765 7.765 7.684 0.081 RESID 47 (N): N 125.790 125.790 127.378 -1.588 RESID 47 (N): HA 4.646 4.646 4.699 -0.053 RESID 47 (N): CA 50.997 50.997 52.566 -1.569 RESID 47 (N): CB 39.086 39.086 38.787 0.299 RESID 47 (N): H 8.399 8.399 8.907 -0.508 RESID 48 (P): HA 4.222 4.222 4.413 -0.191 RESID 48 (P): CA 64.314 64.314 64.603 -0.289 RESID 48 (P): CB 31.740 31.740 31.914 -0.174 RESID 49 (G): N 108.290 108.290 107.585 0.705 RESID 49 (G): CA 46.530 46.530 46.255 0.275 RESID 49 (G): H 8.620 8.620 8.639 -0.019 RESID 50 (L): N 121.728 121.728 121.508 0.220 RESID 50 (L): HA 4.146 4.146 4.158 -0.012 RESID 50 (L): CA 57.241 57.241 56.075 1.166 RESID 50 (L): CB 41.563 41.563 41.798 -0.235 RESID 50 (L): H 7.765 7.765 7.527 0.238 RESID 51 (L): N 112.040 112.040 117.979 -5.939 RESID 51 (L): HA 4.238 4.238 4.152 0.086 RESID 51 (L): CA 56.507 56.507 57.121 -0.614 RESID 51 (L): CB 42.490 42.490 41.886 0.604 RESID 51 (L): H 7.412 7.412 7.691 -0.279 RESID 52 (E): N 114.540 114.540 113.858 0.682 RESID 52 (E): HA 4.055 4.055 4.383 -0.328 RESID 52 (E): CA 58.384 58.384 55.230 3.154 RESID 52 (E): CB 31.058 31.058 29.498 1.560 RESID 52 (E): H 7.500 7.500 7.641 -0.141 RESID 53 (T): N 122.978 122.978 111.702 11.276 RESID 53 (T): HA 4.402 4.402 4.553 -0.151 RESID 53 (T): CA 58.306 58.306 60.656 -2.350 RESID 53 (T): CB 73.222 73.222 71.813 1.409 RESID 53 (T): H 7.235 7.235 7.604 -0.369 RESID 54 (S): N 119.228 119.228 121.861 -2.633 RESID 54 (S): HA 4.043 4.043 4.291 -0.248 RESID 54 (S): CA 62.657 62.657 62.116 0.541 RESID 54 (S): CB 62.562 62.562 63.008 -0.446 RESID 54 (S): H 9.313 9.313 8.862 0.451 RESID 55 (E): N 121.233 121.233 121.264 -0.031 RESID 55 (E): HA 4.069 4.069 4.359 -0.290 RESID 55 (E): CA 59.675 59.675 58.393 1.282 RESID 55 (E): CB 28.999 28.999 29.465 -0.466 RESID 55 (E): H 8.975 8.975 8.471 0.504 RESID 56 (G): N 110.790 110.790 108.687 2.103 RESID 56 (G): CA 47.866 47.866 47.366 0.500 RESID 56 (G): H 8.517 8.517 8.180 0.337 RESID 57 (C): N 118.602 118.602 119.722 -1.120 RESID 57 (C): HA 4.020 4.020 4.121 -0.101 RESID 57 (C): CA 64.602 64.602 64.105 0.497 RESID 57 (C): CB 47.795 47.795 27.666 20.129 RESID 57 (C): H 8.122 8.122 8.120 0.002 RESID 58 (R): N 119.540 119.540 118.178 1.362 RESID 58 (R): HA 3.550 3.550 3.575 -0.025 RESID 58 (R): CA 59.707 59.707 58.981 0.726 RESID 58 (R): CB 29.449 29.449 29.662 -0.213 RESID 58 (R): H 8.488 8.488 7.694 0.794 RESID 59 (Q): N 119.852 119.852 118.973 0.879 RESID 59 (Q): HA 4.052 4.052 4.104 -0.052 RESID 59 (Q): CA 59.400 59.400 58.580 0.820 RESID 59 (Q): CB 28.234 28.234 29.003 -0.770 RESID 59 (Q): H 8.016 8.016 7.563 0.453 RESID 60 (I): N 120.790 120.790 120.242 0.548 RESID 60 (I): HA 3.611 3.611 3.740 -0.129 RESID 60 (I): CA 65.590 65.590 65.478 0.112 RESID 60 (I): CB 37.850 37.850 37.928 -0.078 RESID 60 (I): H 8.163 8.163 8.576 -0.413 RESID 61 (L): N 118.915 118.915 118.077 0.838 RESID 61 (L): HA 3.895 3.895 4.126 -0.231 RESID 61 (L): CA 58.654 58.654 57.105 1.548 RESID 61 (L): CB 40.776 40.776 41.290 -0.514 RESID 61 (L): H 8.370 8.370 7.841 0.529 RESID 62 (G): N 104.332 104.332 106.095 -1.763 RESID 62 (G): CA 47.184 47.184 46.776 0.408 RESID 62 (G): H 7.883 7.883 7.937 -0.054 RESID 63 (Q): N 119.852 119.852 119.002 0.850 RESID 63 (Q): HA 4.152 4.152 4.237 -0.085 RESID 63 (Q): CA 57.994 57.994 58.044 -0.050 RESID 63 (Q): CB 29.199 29.199 29.056 0.143 RESID 63 (Q): H 7.795 7.795 7.540 0.255 RESID 64 (L): N 117.040 117.040 119.362 -2.322 RESID 64 (L): HA 4.281 4.281 4.086 0.195 RESID 64 (L): CA 56.101 56.101 56.513 -0.412 RESID 64 (L): CB 44.243 44.243 41.982 2.261 RESID 64 (L): H 8.252 8.252 7.459 0.793 RESID 65 (Q): N 118.915 118.915 119.817 -0.902 RESID 65 (Q): HA 3.779 3.779 3.843 -0.064 RESID 65 (Q): CA 61.547 61.547 60.984 0.563 RESID 65 (Q): CB 25.864 25.864 26.836 -0.972 RESID 65 (Q): H 8.104 8.104 8.374 -0.270 RESID 66 (P): HA 4.383 4.383 4.322 0.061 RESID 66 (P): CA 65.917 65.917 64.922 0.995 RESID 66 (P): CB 31.099 31.099 31.206 -0.107 RESID 67 (S): N 111.415 111.415 114.300 -2.885 RESID 67 (S): HA 4.493 4.493 4.310 0.183 RESID 67 (S): CA 59.696 59.696 60.694 -0.998 RESID 67 (S): CB 64.031 64.031 63.056 0.975 RESID 67 (S): H 7.824 7.824 7.568 0.256 RESID 68 (L): N 121.102 121.102 121.944 -0.842 RESID 68 (L): HA 3.816 3.816 3.819 -0.003 RESID 68 (L): CA 57.948 57.948 57.998 -0.050 RESID 68 (L): CB 41.769 41.769 41.414 0.355 RESID 68 (L): H 7.647 7.647 7.974 -0.327 RESID 69 (Q): N 116.415 116.415 118.763 -2.348 RESID 69 (Q): HA 4.069 4.069 4.067 0.002 RESID 69 (Q): CA 58.470 58.470 58.321 0.149 RESID 69 (Q): CB 28.428 28.428 28.906 -0.478 RESID 69 (Q): H 8.060 8.060 8.396 -0.336 RESID 70 (T): N 106.728 106.728 112.225 -5.497 RESID 70 (T): HA 4.481 4.481 4.484 -0.003 RESID 70 (T): CA 61.291 61.291 61.502 -0.211 RESID 70 (T): CB 69.415 69.415 69.129 0.286 RESID 70 (T): H 7.515 7.515 7.709 -0.194 RESID 71 (G): N 109.540 109.540 110.036 -0.496 RESID 71 (G): CA 45.553 45.553 43.991 1.562 RESID 71 (G): H 7.692 7.692 7.355 0.337 RESID 72 (S): N 114.540 114.540 115.285 -0.745 RESID 72 (S): HA 4.625 4.625 4.622 0.003 RESID 72 (S): CA 57.319 57.319 56.895 0.424 RESID 72 (S): CB 64.599 64.599 64.932 -0.333 RESID 72 (S): H 8.045 8.045 7.960 0.085 RESID 73 (E): N 124.228 124.228 121.011 3.217 RESID 73 (E): HA 4.087 4.087 4.035 0.052 RESID 73 (E): CA 59.380 59.380 59.847 -0.467 RESID 73 (E): CB 29.302 29.302 29.469 -0.167 RESID 73 (E): H 9.092 9.092 8.898 0.194 RESID 74 (E): N 120.165 120.165 118.878 1.287 RESID 74 (E): HA 4.289 4.289 4.331 -0.042 RESID 74 (E): CA 60.228 60.228 59.455 0.773 RESID 74 (E): CB 29.462 29.462 29.569 -0.107 RESID 74 (E): H 8.665 8.665 8.038 0.627 RESID 75 (L): N 121.415 121.415 120.756 0.659 RESID 75 (L): HA 4.161 4.161 4.043 0.118 RESID 75 (L): CA 57.953 57.953 58.102 -0.149 RESID 75 (L): CB 41.268 41.268 42.000 -0.732 RESID 75 (L): H 7.765 7.765 7.577 0.188 RESID 76 (R): N 119.228 119.228 119.208 0.020 RESID 76 (R): HA 3.933 3.933 3.974 -0.041 RESID 76 (R): CA 59.682 59.682 59.896 -0.214 RESID 76 (R): CB 29.197 29.197 30.062 -0.865 RESID 76 (R): H 7.868 7.868 8.100 -0.232 RESID 77 (S): N 114.228 114.228 116.134 -1.906 RESID 77 (S): HA 4.263 4.263 4.145 0.118 RESID 77 (S): CA 62.668 62.668 62.468 0.200 RESID 77 (S): CB 62.849 62.849 63.143 -0.294 RESID 77 (S): H 8.576 8.576 8.404 0.172 RESID 78 (L): N 125.790 125.790 123.237 2.553 RESID 78 (L): HA 4.421 4.421 4.324 0.097 RESID 78 (L): CA 58.962 58.962 57.839 1.123 RESID 78 (L): CB 42.043 42.043 41.296 0.747 RESID 78 (L): H 8.458 8.458 7.923 0.535 RESID 79 (Y): N 119.852 119.852 119.532 0.320 RESID 79 (Y): HA 3.661 3.661 4.082 -0.421 RESID 79 (Y): CA 62.802 62.802 61.659 1.143 RESID 79 (Y): CB 39.194 39.194 38.329 0.865 RESID 79 (Y): H 8.694 8.694 8.466 0.228 RESID 80 (N): N 117.040 117.040 117.670 -0.630 RESID 80 (N): HA 4.284 4.284 4.501 -0.217 RESID 80 (N): CA 55.787 55.787 56.282 -0.495 RESID 80 (N): CB 37.839 37.839 37.988 -0.149 RESID 80 (N): H 8.871 8.871 8.109 0.762 RESID 81 (T): N 115.790 115.790 119.014 -3.224 RESID 81 (T): HA 3.945 3.945 4.297 -0.352 RESID 81 (T): CA 67.855 67.855 67.851 0.004 RESID 81 (T): CB 69.140 69.140 69.076 0.064 RESID 81 (T): H 8.119 8.119 8.159 -0.040 RESID 82 (I): N 121.102 121.102 120.909 0.193 RESID 82 (I): HA 3.668 3.668 3.792 -0.124 RESID 82 (I): CA 64.520 64.520 65.301 -0.781 RESID 82 (I): CB 36.486 36.486 37.446 -0.960 RESID 82 (I): H 8.090 8.090 8.645 -0.555 RESID 83 (A): N 125.165 125.165 123.205 1.960 RESID 83 (A): HA 3.891 3.891 3.945 -0.054 RESID 83 (A): CA 55.855 55.855 55.140 0.715 RESID 83 (A): CB 17.848 17.848 17.952 -0.104 RESID 83 (A): H 8.782 8.782 7.288 1.494 RESID 84 (V): N 117.665 117.665 119.525 -1.860 RESID 84 (V): HA 3.328 3.328 3.485 -0.157 RESID 84 (V): CA 67.465 67.465 66.601 0.864 RESID 84 (V): CB 30.695 30.695 31.347 -0.652 RESID 84 (V): H 7.795 7.795 7.615 0.180 RESID 85 (L): N 122.040 122.040 119.884 2.156 RESID 85 (L): HA 3.815 3.815 3.976 -0.161 RESID 85 (L): CA 58.310 58.310 58.218 0.092 RESID 85 (L): CB 42.148 42.148 41.729 0.419 RESID 85 (L): H 8.163 8.163 8.329 -0.166 RESID 86 (Y): N 118.915 118.915 120.530 -1.615 RESID 86 (Y): HA 3.912 3.912 4.108 -0.196 RESID 86 (Y): CA 62.818 62.818 61.314 1.504 RESID 86 (Y): CB 38.287 38.287 37.795 0.492 RESID 86 (Y): H 9.062 9.062 7.661 1.401 RESID 87 (C): N 116.102 116.102 116.789 -0.687 RESID 87 (C): HA 3.794 3.794 3.618 0.176 RESID 87 (C): CA 65.966 65.966 64.677 1.289 RESID 87 (C): CB 46.557 46.557 27.088 19.469 RESID 87 (C): H 7.515 7.515 7.992 -0.477 RESID 88 (V): N 119.978 119.978 118.989 0.989 RESID 88 (V): HA 3.878 3.878 3.910 -0.032 RESID 88 (V): CA 66.446 66.446 65.916 0.530 RESID 88 (V): CB 31.496 31.496 31.282 0.214 RESID 88 (V): H 8.448 8.448 7.542 0.906 RESID 89 (H): N 118.915 118.915 115.050 3.865 RESID 89 (H): HA 4.875 4.875 4.557 0.318 RESID 89 (H): CA 57.120 57.120 56.489 0.631 RESID 89 (H): CB 29.083 29.083 29.690 -0.607 RESID 89 (H): H 8.797 8.797 7.354 1.443 RESID 90 (Q): N 116.728 116.728 117.906 -1.178 RESID 90 (Q): HA 4.385 4.385 4.296 0.089 RESID 90 (Q): CA 55.289 55.289 54.424 0.865 RESID 90 (Q): CB 30.952 30.952 28.294 2.658 RESID 90 (Q): H 7.986 7.986 7.136 0.850 RESID 91 (R): N 115.165 115.165 117.706 -2.541 RESID 91 (R): HA 4.013 4.013 3.924 0.089 RESID 91 (R): CA 57.183 57.183 57.346 -0.163 RESID 91 (R): CB 26.049 26.049 27.910 -1.861 RESID 91 (R): H 7.883 7.883 7.645 0.238 RESID 92 (I): N 120.087 120.087 119.980 0.107 RESID 92 (I): HA 3.985 3.985 4.253 -0.268 RESID 92 (I): CA 60.656 60.656 60.419 0.237 RESID 92 (I): CB 38.930 38.930 40.166 -1.236 RESID 92 (I): H 8.335 8.335 8.192 0.143 RESID 93 (D): N 129.228 129.228 126.166 3.062 RESID 93 (D): HA 4.485 4.485 4.978 -0.493 RESID 93 (D): CA 55.043 55.043 53.047 1.996 RESID 93 (D): CB 40.396 40.396 41.941 -1.545 RESID 93 (D): H 8.620 8.620 8.542 0.078 RESID 94 (V): N 115.790 115.790 117.811 -2.021 RESID 94 (V): HA 4.633 4.633 4.450 0.183 RESID 94 (V): CA 59.120 59.120 59.493 -0.373 RESID 94 (V): CB 35.512 35.512 33.759 1.753 RESID 94 (V): H 7.751 7.751 8.258 -0.507 RESID 95 (K): N 118.915 118.915 119.293 -0.378 RESID 95 (K): HA 4.393 4.393 4.334 0.059 RESID 95 (K): CA 56.671 56.671 57.568 -0.897 RESID 95 (K): CB 34.008 34.008 33.436 0.572 RESID 95 (K): H 9.239 9.239 8.800 0.439 RESID 96 (D): N 112.040 112.040 112.220 -0.180 RESID 96 (D): HA 5.562 5.562 5.306 0.256 RESID 96 (D): CA 52.829 52.829 52.598 0.231 RESID 96 (D): CB 44.604 44.604 43.699 0.905 RESID 96 (D): H 7.412 7.412 7.622 -0.210 RESID 97 (T): N 109.540 109.540 114.430 -4.890 RESID 97 (T): HA 3.661 3.661 3.925 -0.264 RESID 97 (T): CA 65.947 65.947 67.437 -1.490 RESID 97 (T): CB 70.285 70.285 68.843 1.442 RESID 97 (T): H 7.250 7.250 8.460 -1.210 RESID 98 (K): N 121.102 121.102 121.819 -0.717 RESID 98 (K): HA 3.945 3.945 3.961 -0.016 RESID 98 (K): CA 59.628 59.628 60.077 -0.449 RESID 98 (K): CB 31.927 31.927 32.003 -0.076 RESID 98 (K): H 7.868 7.868 8.360 -0.492 RESID 99 (E): N 119.228 119.228 118.391 0.837 RESID 99 (E): HA 4.077 4.077 4.070 0.007 RESID 99 (E): CA 59.795 59.795 59.300 0.495 RESID 99 (E): CB 30.246 30.246 29.451 0.795 RESID 99 (E): H 8.384 8.384 8.573 -0.189 RESID 100 (A): N 118.915 118.915 122.315 -3.400 RESID 100 (A): HA 4.386 4.386 4.179 0.207 RESID 100 (A): CA 55.396 55.396 54.713 0.683 RESID 100 (A): CB 19.759 19.759 18.702 1.057 RESID 100 (A): H 7.382 7.382 7.442 -0.060 RESID 101 (L): N 117.978 117.978 120.149 -2.171 RESID 101 (L): HA 4.020 4.020 3.995 0.025 RESID 101 (L): CA 57.975 57.975 57.980 -0.005 RESID 101 (L): CB 41.493 41.493 40.859 0.634 RESID 101 (L): H 8.119 8.119 8.000 0.120 RESID 102 (D): N 120.478 120.478 118.717 1.761 RESID 102 (D): HA 4.367 4.367 4.353 0.014 RESID 102 (D): CA 57.352 57.352 57.788 -0.436 RESID 102 (D): CB 39.722 39.722 40.797 -1.075 RESID 102 (D): H 8.679 8.679 8.300 0.379 RESID 103 (K): N 120.165 120.165 118.583 1.582 RESID 103 (K): HA 4.164 4.164 4.134 0.030 RESID 103 (K): CA 58.364 58.364 59.071 -0.707 RESID 103 (K): CB 31.532 31.532 32.297 -0.766 RESID 103 (K): H 8.207 8.207 7.338 0.869 RESID 104 (I): N 119.852 119.852 120.318 -0.466 RESID 104 (I): HA 3.810 3.810 3.817 -0.007 RESID 104 (I): CA 64.608 64.608 65.604 -0.996 RESID 104 (I): CB 37.434 37.434 37.919 -0.485 RESID 104 (I): H 8.163 8.163 7.695 0.468 RESID 105 (E): N 121.415 121.415 120.078 1.337 RESID 105 (E): HA 4.035 4.035 3.916 0.119 RESID 105 (E): CA 59.634 59.634 59.916 -0.282 RESID 105 (E): CB 32.756 32.756 29.742 3.014 RESID 105 (E): H 8.001 8.001 8.662 -0.661 RESID 106 (E): N 119.228 119.228 119.710 -0.482 RESID 106 (E): HA 4.090 4.090 4.031 0.059 RESID 106 (E): CA 59.267 59.267 59.649 -0.382 RESID 106 (E): CB 29.597 29.597 29.635 -0.038 RESID 106 (E): H 8.031 8.031 7.989 0.042 RESID 107 (E): N 118.915 118.915 119.178 -0.263 RESID 107 (E): HA 4.073 4.073 3.966 0.107 RESID 107 (E): CA 59.341 59.341 59.563 -0.222 RESID 107 (E): CB 29.870 29.870 29.591 0.279 RESID 107 (E): H 8.016 8.016 7.926 0.090 RESID 108 (Q): N 118.290 118.290 118.062 0.228 RESID 108 (Q): HA 4.147 4.147 4.121 0.026 RESID 108 (Q): CA 58.407 58.407 58.169 0.238 RESID 108 (Q): CB 28.845 28.845 28.487 0.358 RESID 108 (Q): H 8.252 8.252 7.673 0.579 RESID 109 (N): N 118.290 118.290 119.252 -0.962 RESID 109 (N): HA 4.617 4.617 4.402 0.215 RESID 109 (N): CA 54.882 54.882 56.278 -1.396 RESID 109 (N): CB 38.525 38.525 38.371 0.154 RESID 109 (N): H 8.252 8.252 8.143 0.109 RESID 110 (K): N 120.478 120.478 119.807 0.671 RESID 110 (K): HA 4.230 4.230 3.981 0.249 RESID 110 (K): CA 58.311 58.311 59.661 -1.350 RESID 110 (K): CB 32.691 32.691 32.396 0.295 RESID 110 (K): H 8.031 8.031 7.856 0.175 RESID 111 (S): N 114.540 114.540 114.599 -0.059 RESID 111 (S): HA 4.368 4.368 4.151 0.217 RESID 111 (S): CA 59.764 59.764 61.674 -1.910 RESID 111 (S): CB 63.442 63.442 62.939 0.503 RESID 111 (S): H 8.031 8.031 7.752 0.279 RESID 112 (K): N 122.040 122.040 120.233 1.807 RESID 112 (K): HA 4.245 4.245 4.036 0.209 RESID 112 (K): CA 57.329 57.329 59.102 -1.773 RESID 112 (K): CB 32.775 32.775 32.358 0.417 RESID 112 (K): H 7.957 7.957 7.452 0.505 RESID 113 (K): N 120.790 120.790 115.767 5.023 RESID 113 (K): HA 4.150 4.150 4.113 0.037 RESID 113 (K): CA 59.134 59.134 58.741 0.393 RESID 113 (K): CB 32.766 32.766 32.523 0.243 RESID 113 (K): H 8.016 8.016 7.575 0.441 RESID 114 (K): N 121.728 121.728 117.306 4.422 RESID 114 (K): HA 4.263 4.263 4.310 -0.047 RESID 114 (K): CA 57.185 57.185 57.438 -0.253 RESID 114 (K): CB 32.857 32.857 33.527 -0.670 RESID 114 (K): H 8.119 8.119 7.441 0.678 RESID 115 (A): N 124.228 124.228 121.192 3.036 RESID 115 (A): HA 4.268 4.268 4.722 -0.454 RESID 115 (A): CA 53.035 53.035 51.366 1.669 RESID 115 (A): CB 19.038 19.038 18.403 0.635 RESID 115 (A): H 8.178 8.178 7.688 0.490 RESID 116 (Q): N 119.228 119.228 118.586 0.642 RESID 116 (Q): HA 4.248 4.248 4.049 0.199 RESID 116 (Q): CA 56.549 56.549 58.618 -2.069 RESID 116 (Q): H 8.237 8.237 8.470 -0.233 RESID 117 (Q): N 120.478 120.478 118.458 2.020 RESID 117 (Q): HA 4.269 4.269 4.096 0.173 RESID 117 (Q): CA 56.324 56.324 58.175 -1.851 RESID 117 (Q): CB 29.606 29.606 27.983 1.623 RESID 117 (Q): H 8.266 8.266 8.466 -0.200 RESID 118 (A): N 124.852 124.852 122.032 2.820 RESID 118 (A): HA 4.276 4.276 4.155 0.121 RESID 118 (A): CA 52.837 52.837 53.512 -0.675 RESID 118 (A): CB 19.062 19.062 18.197 0.865 RESID 118 (A): H 8.266 8.266 8.307 -0.041 RESID 119 (A): N 122.978 122.978 121.031 1.947 RESID 119 (A): HA 4.294 4.294 4.427 -0.133 RESID 119 (A): CA 52.637 52.637 51.796 0.841 RESID 119 (A): CB 19.201 19.201 17.496 1.705 RESID 119 (A): H 8.163 8.163 7.655 0.508 RESID 120 (A): N 122.665 122.665 122.584 0.081 RESID 120 (A): HA 4.277 4.277 4.343 -0.066 RESID 120 (A): CA 52.736 52.736 52.145 0.591 RESID 120 (A): CB 19.167 19.167 19.890 -0.723 RESID 120 (A): H 8.163 8.163 7.129 1.034 RESID 121 (D): N 119.228 119.228 117.528 1.700 RESID 121 (D): HA 4.682 4.682 4.392 0.290 RESID 121 (D): CA 54.264 54.264 55.089 -0.825 RESID 121 (D): CB 41.128 41.128 40.658 0.470 RESID 121 (D): H 8.252 8.252 8.439 -0.187 RESID 122 (T): N 113.602 113.602 113.300 0.302 RESID 122 (T): HA 4.358 4.358 4.489 -0.131 RESID 122 (T): CA 61.971 61.971 61.314 0.657 RESID 122 (T): CB 69.586 69.586 70.598 -1.012 RESID 122 (T): H 8.075 8.075 7.679 0.396 RESID 123 (G): N 110.478 110.478 112.483 -2.005 RESID 123 (G): CA 45.603 45.603 45.119 0.484 RESID 123 (G): H 8.414 8.414 8.486 -0.072 RESID 124 (N): N 118.602 118.602 120.818 -2.216 RESID 124 (N): HA 4.608 4.608 4.678 -0.070 RESID 124 (N): CA 54.733 54.733 51.706 3.027 RESID 124 (N): CB 38.538 38.538 40.497 -1.959 RESID 124 (N): H 8.266 8.266 8.361 -0.095 RESID 125 (N): N 119.228 119.228 117.713 1.515 RESID 125 (N): HA 4.724 4.724 4.893 -0.169 RESID 125 (N): CA 53.453 53.453 52.914 0.539 RESID 125 (N): CB 38.813 38.813 39.202 -0.389 RESID 125 (N): H 8.443 8.443 8.548 -0.105 RESID 126 (S): N 115.790 115.790 116.604 -0.814 RESID 126 (S): HA 4.388 4.388 4.729 -0.341 RESID 126 (S): CA 58.851 58.851 58.557 0.294 RESID 126 (S): CB 63.926 63.926 63.772 0.154 RESID 126 (S): H 8.266 8.266 8.304 -0.038 RESID 127 (Q): N 121.728 121.728 119.838 1.890 RESID 127 (Q): HA 4.323 4.323 4.616 -0.293 RESID 127 (Q): CA 56.223 56.223 55.241 0.982 RESID 127 (Q): CB 29.168 29.168 30.997 -1.829 RESID 127 (Q): H 8.355 8.355 8.394 -0.039 RESID 128 (V): N 119.852 119.852 121.505 -1.653 RESID 128 (V): HA 4.109 4.109 4.488 -0.379 RESID 128 (V): CA 62.665 62.665 61.617 1.048 RESID 128 (V): CB 32.769 32.769 32.877 -0.108 RESID 128 (V): H 7.986 7.986 8.467 -0.481 RESID 129 (S): N 117.978 117.978 122.294 -4.316 RESID 129 (S): HA 4.136 4.136 4.440 -0.304 RESID 129 (S): CA 58.404 58.404 58.795 -0.391 RESID 129 (S): CB 63.755 63.755 63.866 -0.111 RESID 129 (S): H 8.252 8.252 8.342 -0.090 RESID 130 (Q): N 121.728 121.728 120.833 0.895 RESID 130 (Q): HA 4.355 4.355 4.434 -0.079 RESID 130 (Q): CA 56.150 56.150 55.779 0.371 RESID 130 (Q): CB 29.373 29.373 29.563 -0.190 RESID 130 (Q): H 8.355 8.355 8.446 -0.091 RESID 131 (N): N 118.290 118.290 119.068 -0.778 RESID 131 (N): HA 4.632 4.632 4.911 -0.279 RESID 131 (N): CA 53.568 53.568 52.819 0.749 RESID 131 (N): H 8.252 8.252 8.754 -0.502 N HA C CA CB H RESID 4 (R): -3.426 -0.270 ----- -0.031 1.792 -0.113 RESID 5 (A): -1.144 -0.356 ----- 0.462 -0.788 0.132 RESID 6 (S): -5.356 -0.085 ----- -0.446 0.599 -0.353 RESID 7 (V): -4.610 -0.287 ----- 1.479 -0.362 -0.434 RESID 8 (L): -2.412 0.068 ----- -0.546 1.217 -0.127 RESID 9 (S): -1.901 0.200 ----- -0.703 0.130 0.328 RESID 10 (G): 0.404 ----- ----- 0.709 ----- 0.220 RESID 11 (G): 1.270 ----- ----- 0.204 ----- 1.012 RESID 12 (E): -2.035 0.007 ----- 0.245 1.840 0.204 RESID 13 (L): 1.476 0.059 ----- 0.030 -1.055 -0.303 RESID 14 (D): -3.307 0.029 ----- -0.611 0.393 -0.027 RESID 15 (K): -4.003 -0.070 ----- -0.125 0.298 -0.441 RESID 16 (W): 0.252 -0.185 ----- -0.351 1.703 0.248 RESID 17 (E): 10.267 0.355 ----- -2.228 0.163 -0.521 RESID 18 (K): -3.102 0.189 ----- -2.753 0.829 0.224 RESID 19 (I): 4.411 -0.445 ----- -0.413 0.336 -0.093 RESID 20 (R): 2.074 -0.036 ----- 1.466 -0.658 -0.109 RESID 21 (L): -0.917 -0.337 ----- 1.147 -0.504 0.191 RESID 22 (R): 3.496 0.274 ----- -0.570 -0.593 1.330 RESID 23 (P): ----- -0.049 ----- -1.092 -0.704 ----- RESID 24 (G): 6.358 ----- ----- 1.153 ----- 1.269 RESID 25 (G): 0.299 ----- ----- 0.049 ----- 0.502 RESID 26 (K): -2.094 -0.097 ----- 1.095 1.365 0.285 RESID 27 (K): -2.064 -0.263 ----- 1.902 0.018 0.009 RESID 28 (Q): 0.974 0.588 ----- -1.055 4.151 -0.011 RESID 29 (Y): 0.285 -0.735 ----- 1.073 -1.976 -0.577 RESID 30 (K): -2.728 0.327 ----- -0.996 2.464 1.388 RESID 31 (L): 3.035 0.095 ----- 1.382 -0.202 1.092 RESID 32 (K): -3.607 0.184 ----- -0.156 -0.385 -0.258 RESID 33 (H): 2.580 -0.137 ----- 3.593 2.191 0.173 RESID 34 (I): -1.295 -0.068 ----- -0.888 -0.791 0.345 RESID 35 (V): 2.668 -0.130 ----- -0.043 0.320 -0.839 RESID 36 (W): -2.488 -0.050 ----- 0.333 -1.114 0.659 RESID 37 (A): 1.464 -0.410 ----- 0.387 -0.674 0.254 RESID 38 (S): -3.421 -0.202 ----- 1.567 -0.275 0.655 RESID 39 (R): -0.555 -0.087 ----- 0.069 -0.424 -0.099 RESID 40 (E): 1.498 -0.041 ----- 0.395 0.875 0.859 RESID 41 (L): -3.451 -0.163 ----- 0.330 -1.886 0.010 RESID 42 (E): -0.944 0.110 ----- 0.459 0.357 -0.055 RESID 43 (R): 0.966 0.024 ----- 0.725 -0.275 0.133 RESID 44 (F): -0.753 -0.075 ----- 1.036 1.001 -0.057 RESID 45 (A): -1.050 0.085 ----- 0.020 -0.793 0.200 RESID 46 (V): 0.712 -0.043 ----- -0.308 0.635 0.081 RESID 47 (N): -1.588 -0.053 ----- -1.569 0.299 -0.508 RESID 48 (P): ----- -0.191 ----- -0.289 -0.174 ----- RESID 49 (G): 0.705 ----- ----- 0.275 ----- -0.019 RESID 50 (L): 0.220 -0.012 ----- 1.166 -0.235 0.238 RESID 51 (L): -5.939 0.086 ----- -0.614 0.604 -0.279 RESID 52 (E): 0.682 -0.328 ----- 3.154 1.560 -0.141 RESID 53 (T): 11.276 -0.151 ----- -2.350 1.409 -0.369 RESID 54 (S): -2.633 -0.248 ----- 0.541 -0.446 0.451 RESID 55 (E): -0.031 -0.290 ----- 1.282 -0.466 0.504 RESID 56 (G): 2.103 ----- ----- 0.500 ----- 0.337 RESID 57 (C): -1.120 -0.101 ----- 0.497 20.129 0.002 RESID 58 (R): 1.362 -0.025 ----- 0.726 -0.213 0.794 RESID 59 (Q): 0.879 -0.052 ----- 0.820 -0.770 0.453 RESID 60 (I): 0.548 -0.129 ----- 0.112 -0.078 -0.413 RESID 61 (L): 0.838 -0.231 ----- 1.548 -0.514 0.529 RESID 62 (G): -1.763 ----- ----- 0.408 ----- -0.054 RESID 63 (Q): 0.850 -0.085 ----- -0.050 0.143 0.255 RESID 64 (L): -2.322 0.195 ----- -0.412 2.261 0.793 RESID 65 (Q): -0.902 -0.064 ----- 0.563 -0.972 -0.270 RESID 66 (P): ----- 0.061 ----- 0.995 -0.107 ----- RESID 67 (S): -2.885 0.183 ----- -0.998 0.975 0.256 RESID 68 (L): -0.842 -0.003 ----- -0.050 0.355 -0.327 RESID 69 (Q): -2.348 0.002 ----- 0.149 -0.478 -0.336 RESID 70 (T): -5.497 -0.003 ----- -0.211 0.286 -0.194 RESID 71 (G): -0.496 ----- ----- 1.562 ----- 0.337 RESID 72 (S): -0.745 0.003 ----- 0.424 -0.333 0.085 RESID 73 (E): 3.217 0.052 ----- -0.467 -0.167 0.194 RESID 74 (E): 1.287 -0.042 ----- 0.773 -0.107 0.627 RESID 75 (L): 0.659 0.118 ----- -0.149 -0.732 0.188 RESID 76 (R): 0.020 -0.041 ----- -0.214 -0.865 -0.232 RESID 77 (S): -1.906 0.118 ----- 0.200 -0.294 0.172 RESID 78 (L): 2.553 0.097 ----- 1.123 0.747 0.535 RESID 79 (Y): 0.320 -0.421 ----- 1.143 0.865 0.228 RESID 80 (N): -0.630 -0.217 ----- -0.495 -0.149 0.762 RESID 81 (T): -3.224 -0.352 ----- 0.004 0.064 -0.040 RESID 82 (I): 0.193 -0.124 ----- -0.781 -0.960 -0.555 RESID 83 (A): 1.960 -0.054 ----- 0.715 -0.104 1.494 RESID 84 (V): -1.860 -0.157 ----- 0.864 -0.652 0.180 RESID 85 (L): 2.156 -0.161 ----- 0.092 0.419 -0.166 RESID 86 (Y): -1.615 -0.196 ----- 1.504 0.492 1.401 RESID 87 (C): -0.687 0.176 ----- 1.289 19.469 -0.477 RESID 88 (V): 0.989 -0.032 ----- 0.530 0.214 0.906 RESID 89 (H): 3.865 0.318 ----- 0.631 -0.607 1.443 RESID 90 (Q): -1.178 0.089 ----- 0.865 2.658 0.850 RESID 91 (R): -2.541 0.089 ----- -0.163 -1.861 0.238 RESID 92 (I): 0.107 -0.268 ----- 0.237 -1.236 0.143 RESID 93 (D): 3.062 -0.493 ----- 1.996 -1.545 0.078 RESID 94 (V): -2.021 0.183 ----- -0.373 1.753 -0.507 RESID 95 (K): -0.378 0.059 ----- -0.897 0.572 0.439 RESID 96 (D): -0.180 0.256 ----- 0.231 0.905 -0.210 RESID 97 (T): -4.890 -0.264 ----- -1.490 1.442 -1.210 RESID 98 (K): -0.717 -0.016 ----- -0.449 -0.076 -0.492 RESID 99 (E): 0.837 0.007 ----- 0.495 0.795 -0.189 RESID 100 (A): -3.400 0.207 ----- 0.683 1.057 -0.060 RESID 101 (L): -2.171 0.025 ----- -0.005 0.634 0.120 RESID 102 (D): 1.761 0.014 ----- -0.436 -1.075 0.379 RESID 103 (K): 1.582 0.030 ----- -0.707 -0.766 0.869 RESID 104 (I): -0.466 -0.007 ----- -0.996 -0.485 0.468 RESID 105 (E): 1.337 0.119 ----- -0.282 3.014 -0.661 RESID 106 (E): -0.482 0.059 ----- -0.382 -0.038 0.042 RESID 107 (E): -0.263 0.107 ----- -0.222 0.279 0.090 RESID 108 (Q): 0.228 0.026 ----- 0.238 0.358 0.579 RESID 109 (N): -0.962 0.215 ----- -1.396 0.154 0.109 RESID 110 (K): 0.671 0.249 ----- -1.350 0.295 0.175 RESID 111 (S): -0.059 0.217 ----- -1.910 0.503 0.279 RESID 112 (K): 1.807 0.209 ----- -1.773 0.417 0.505 RESID 113 (K): 5.023 0.037 ----- 0.393 0.243 0.441 RESID 114 (K): 4.422 -0.047 ----- -0.253 -0.670 0.678 RESID 115 (A): 3.036 -0.454 ----- 1.669 0.635 0.490 RESID 116 (Q): 0.642 0.199 ----- -2.069 ----- -0.233 RESID 117 (Q): 2.020 0.173 ----- -1.851 1.623 -0.200 RESID 118 (A): 2.820 0.121 ----- -0.675 0.865 -0.041 RESID 119 (A): 1.947 -0.133 ----- 0.841 1.705 0.508 RESID 120 (A): 0.081 -0.066 ----- 0.591 -0.723 1.034 RESID 121 (D): 1.700 0.290 ----- -0.825 0.470 -0.187 RESID 122 (T): 0.302 -0.131 ----- 0.657 -1.012 0.396 RESID 123 (G): -2.005 ----- ----- 0.484 ----- -0.072 RESID 124 (N): -2.216 -0.070 ----- 3.027 -1.959 -0.095 RESID 125 (N): 1.515 -0.169 ----- 0.539 -0.389 -0.105 RESID 126 (S): -0.814 -0.341 ----- 0.294 0.154 -0.038 RESID 127 (Q): 1.890 -0.293 ----- 0.982 -1.829 -0.039 RESID 128 (V): -1.653 -0.379 ----- 1.048 -0.108 -0.481 RESID 129 (S): -4.316 -0.304 ----- -0.391 -0.111 -0.090 RESID 130 (Q): 0.895 -0.079 ----- 0.371 -0.190 -0.091 RESID 131 (N): -0.778 -0.279 ----- 0.749 ----- -0.502 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 126 Average Difference: 0.087 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 138 Average Difference: 0.022 +/- 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: 1.049 ppm Count: 129 Average Difference: -0.165 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 2.787 ppm Count: 118 Average Difference: -0.463 +/- 2.760 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 126 Average Difference: -0.155 +/- 0.492 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.067 0.775 RESID 3 (A): HA 4.328 4.328 4.630 -0.302 RESID 3 (A): CA 52.537 52.537 51.866 0.671 RESID 3 (A): CB 17.251 17.251 20.290 -3.039 RESID 3 (A): H 8.183 8.183 8.226 -0.043 RESID 4 (R): N 120.165 120.165 123.432 -3.267 RESID 4 (R): HA 4.256 4.256 4.424 -0.168 RESID 4 (R): CA 55.965 55.965 56.701 -0.736 RESID 4 (R): CB 30.961 30.961 30.140 0.821 RESID 4 (R): H 8.429 8.429 8.748 -0.319 RESID 5 (A): N 125.165 125.165 123.343 1.822 RESID 5 (A): HA 4.282 4.282 4.232 0.050 RESID 5 (A): CA 52.371 52.371 52.606 -0.235 RESID 5 (A): CB 19.672 19.672 18.839 0.833 RESID 5 (A): H 8.370 8.370 8.274 0.096 RESID 6 (S): N 114.540 114.540 113.555 0.985 RESID 6 (S): HA 4.479 4.479 4.261 0.218 RESID 6 (S): CA 57.804 57.804 58.569 -0.764 RESID 6 (S): CB 64.034 64.034 63.788 0.246 RESID 6 (S): H 8.134 8.134 8.466 -0.332 RESID 7 (V): N 121.415 121.415 119.793 1.622 RESID 7 (V): HA 3.617 3.617 4.024 -0.407 RESID 7 (V): CA 65.711 65.711 63.704 2.007 RESID 7 (V): CB 31.936 31.936 32.306 -0.370 RESID 7 (V): H 8.119 8.119 8.081 0.038 RESID 8 (L): N 115.478 115.478 118.128 -2.650 RESID 8 (L): HA 4.932 4.932 4.856 0.076 RESID 8 (L): CA 52.507 52.507 53.149 -0.642 RESID 8 (L): CB 44.303 44.303 43.358 0.945 RESID 8 (L): H 7.382 7.382 7.792 -0.410 RESID 9 (S): N 118.290 118.290 119.824 -1.534 RESID 9 (S): HA 4.606 4.606 4.390 0.216 RESID 9 (S): CA 57.197 57.197 57.728 -0.531 RESID 9 (S): CB 65.426 65.426 64.453 0.973 RESID 9 (S): H 9.166 9.166 8.880 0.286 RESID 10 (G): N 109.228 109.228 108.610 0.618 RESID 10 (G): CA 47.674 47.674 47.100 0.574 RESID 10 (G): H 8.959 8.959 8.688 0.271 RESID 11 (G): N 111.102 111.102 109.991 1.111 RESID 11 (G): CA 46.661 46.661 46.493 0.168 RESID 11 (G): H 8.782 8.782 7.812 0.970 RESID 12 (E): N 120.165 120.165 122.266 -2.101 RESID 12 (E): HA 3.950 3.950 3.970 -0.020 RESID 12 (E): CA 59.096 59.096 58.942 0.154 RESID 12 (E): CB 31.290 31.290 29.478 1.812 RESID 12 (E): H 7.751 7.751 7.504 0.247 RESID 13 (L): N 121.415 121.415 119.988 1.427 RESID 13 (L): HA 4.108 4.108 4.034 0.074 RESID 13 (L): CA 58.062 58.062 58.238 -0.176 RESID 13 (L): CB 40.936 40.936 41.987 -1.052 RESID 13 (L): H 8.340 8.340 8.588 -0.248 RESID 14 (D): N 116.415 116.415 119.094 -2.679 RESID 14 (D): HA 4.393 4.393 4.372 0.021 RESID 14 (D): CA 57.136 57.136 58.018 -0.882 RESID 14 (D): CB 41.086 41.086 40.619 0.467 RESID 14 (D): H 7.574 7.574 7.627 -0.053 RESID 15 (K): N 115.478 115.478 120.214 -4.736 RESID 15 (K): HA 4.046 4.046 4.020 0.026 RESID 15 (K): CA 58.402 58.402 59.605 -1.203 RESID 15 (K): CB 32.359 32.359 32.512 -0.153 RESID 15 (K): H 7.117 7.117 7.403 -0.286 RESID 16 (W): N 121.693 121.693 121.270 0.423 RESID 16 (W): HA 4.025 4.025 4.161 -0.136 RESID 16 (W): CA 60.286 60.286 60.597 -0.311 RESID 16 (W): CB 31.113 31.113 29.506 1.607 RESID 16 (W): H 8.646 8.646 8.546 0.100 RESID 17 (E): N 127.710 127.710 116.196 11.514 RESID 17 (E): HA 4.691 4.691 4.377 0.314 RESID 17 (E): CA 56.769 56.769 58.751 -1.982 RESID 17 (E): CB 29.745 29.745 29.530 0.214 RESID 17 (E): H 7.571 7.571 7.995 -0.424 RESID 18 (K): N 115.790 115.790 118.603 -2.813 RESID 18 (K): HA 4.497 4.497 4.174 0.323 RESID 18 (K): CA 55.569 55.569 57.542 -1.973 RESID 18 (K): CB 33.939 33.939 33.117 0.822 RESID 18 (K): H 7.456 7.456 7.394 0.062 RESID 19 (I): N 124.228 124.228 120.808 3.420 RESID 19 (I): HA 3.557 3.557 3.916 -0.359 RESID 19 (I): CA 63.120 63.120 63.236 -0.116 RESID 19 (I): CB 38.182 38.182 37.600 0.582 RESID 19 (I): H 7.633 7.633 7.986 -0.353 RESID 20 (R): N 125.790 125.790 124.420 1.370 RESID 20 (R): HA 4.428 4.428 4.574 -0.146 RESID 20 (R): CA 56.495 56.495 54.703 1.792 RESID 20 (R): CB 31.537 31.537 31.820 -0.283 RESID 20 (R): H 8.031 8.031 8.430 -0.399 RESID 21 (L): N 120.165 120.165 119.498 0.667 RESID 21 (L): HA 3.446 3.446 3.770 -0.324 RESID 21 (L): CA 58.235 58.235 56.540 1.695 RESID 21 (L): CB 41.535 41.535 42.008 -0.473 RESID 21 (L): H 7.810 7.810 7.852 -0.042 RESID 22 (R): N 119.540 119.540 115.318 4.222 RESID 22 (R): HA 4.845 4.845 4.643 0.202 RESID 22 (R): CA 52.844 52.844 53.431 -0.587 RESID 22 (R): CB 31.617 31.617 32.750 -1.133 RESID 22 (R): H 8.974 8.974 7.551 1.423 RESID 23 (P): HA 4.360 4.360 4.599 -0.239 RESID 23 (P): CA 63.436 63.436 64.273 -0.837 RESID 23 (P): CB 31.565 31.565 32.146 -0.581 RESID 24 (G): N 112.665 112.665 108.682 3.983 RESID 24 (G): CA 45.805 45.805 44.389 1.416 RESID 24 (G): H 9.138 9.138 8.108 1.030 RESID 25 (G): N 107.978 107.978 107.208 0.770 RESID 25 (G): CA 44.572 44.572 44.804 -0.232 RESID 25 (G): H 8.134 8.134 7.292 0.842 RESID 26 (K): N 117.665 117.665 119.561 -1.896 RESID 26 (K): HA 4.264 4.264 4.527 -0.263 RESID 26 (K): CA 56.853 56.853 56.037 0.816 RESID 26 (K): CB 34.056 34.056 32.962 1.094 RESID 26 (K): H 8.665 8.665 8.443 0.222 RESID 27 (K): N 117.925 117.925 119.537 -1.612 RESID 27 (K): HA 4.311 4.311 4.561 -0.250 RESID 27 (K): CA 57.211 57.211 55.229 1.982 RESID 27 (K): CB 33.878 33.878 34.385 -0.506 RESID 27 (K): H 7.817 7.817 7.849 -0.032 RESID 28 (Q): N 122.978 122.978 119.455 3.523 RESID 28 (Q): HA 4.816 4.816 4.535 0.281 RESID 28 (Q): CA 54.473 54.473 54.768 -0.295 RESID 28 (Q): CB 34.054 34.054 31.365 2.689 RESID 28 (Q): H 8.458 8.458 8.303 0.155 RESID 29 (Y): N 119.540 119.540 119.100 0.440 RESID 29 (Y): HA 3.732 3.732 4.538 -0.806 RESID 29 (Y): CA 61.010 61.010 59.708 1.302 RESID 29 (Y): CB 37.216 37.216 39.439 -2.223 RESID 29 (Y): H 7.824 7.824 8.352 -0.528 RESID 30 (K): N 117.978 117.978 120.530 -2.552 RESID 30 (K): HA 5.216 5.216 4.884 0.332 RESID 30 (K): CA 54.065 54.065 54.402 -0.337 RESID 30 (K): CB 38.588 38.588 36.270 2.318 RESID 30 (K): H 10.610 10.610 9.050 1.560 RESID 31 (L): N 128.602 128.602 124.394 4.208 RESID 31 (L): HA 4.181 4.181 4.003 0.178 RESID 31 (L): CA 59.234 59.234 58.803 0.431 RESID 31 (L): CB 41.002 41.002 41.860 -0.858 RESID 31 (L): H 9.991 9.991 9.040 0.951 RESID 32 (K): N 115.165 115.165 118.871 -3.706 RESID 32 (K): HA 4.145 4.145 3.946 0.199 RESID 32 (K): CA 59.097 59.097 59.531 -0.434 RESID 32 (K): CB 31.559 31.559 31.933 -0.374 RESID 32 (K): H 8.399 8.399 8.545 -0.146 RESID 33 (H): N 119.540 119.540 117.150 2.390 RESID 33 (H): HA 4.604 4.604 4.679 -0.075 RESID 33 (H): CA 62.891 62.891 59.386 3.505 RESID 33 (H): CB 32.784 32.784 30.532 2.252 RESID 33 (H): H 8.193 8.193 8.044 0.149 RESID 34 (I): N 119.540 119.540 120.800 -1.260 RESID 34 (I): HA 3.794 3.794 3.838 -0.044 RESID 34 (I): CA 63.848 63.848 64.766 -0.919 RESID 34 (I): CB 36.979 36.979 37.693 -0.714 RESID 34 (I): H 7.898 7.898 7.537 0.361 RESID 35 (V): N 122.040 122.040 119.136 2.904 RESID 35 (V): HA 3.612 3.612 3.722 -0.110 RESID 35 (V): CA 66.746 66.746 66.748 -0.002 RESID 35 (V): CB 32.142 32.142 31.729 0.413 RESID 35 (V): H 7.706 7.706 8.460 -0.754 RESID 36 (W): N 119.986 119.986 122.223 -2.237 RESID 36 (W): HA 4.233 4.233 4.216 0.017 RESID 36 (W): CA 62.110 62.110 61.895 0.215 RESID 36 (W): CB 28.412 28.412 29.529 -1.117 RESID 36 (W): H 8.452 8.452 7.788 0.664 RESID 37 (A): N 120.478 120.478 119.514 0.964 RESID 37 (A): HA 3.390 3.390 3.549 -0.159 RESID 37 (A): CA 55.113 55.113 54.920 0.193 RESID 37 (A): CB 17.430 17.430 18.070 -0.640 RESID 37 (A): H 8.311 8.311 8.303 0.008 RESID 38 (S): N 111.415 111.415 114.542 -3.127 RESID 38 (S): HA 3.906 3.906 4.104 -0.198 RESID 38 (S): CA 62.801 62.801 62.230 0.571 RESID 38 (S): CB 62.829 62.829 63.023 -0.194 RESID 38 (S): H 8.259 8.259 7.565 0.694 RESID 39 (R): N 119.852 119.852 119.794 0.058 RESID 39 (R): HA 4.146 4.146 4.092 0.054 RESID 39 (R): CA 58.410 58.410 58.288 0.122 RESID 39 (R): CB 30.008 30.008 29.900 0.108 RESID 39 (R): H 7.559 7.559 7.584 -0.025 RESID 40 (E): N 121.102 121.102 119.335 1.767 RESID 40 (E): HA 3.787 3.787 4.002 -0.215 RESID 40 (E): CA 58.281 58.281 57.848 0.433 RESID 40 (E): CB 29.674 29.674 29.351 0.323 RESID 40 (E): H 8.222 8.222 7.393 0.829 RESID 41 (L): N 117.040 117.040 121.570 -4.530 RESID 41 (L): HA 3.953 3.953 4.170 -0.217 RESID 41 (L): CA 58.323 58.323 58.013 0.310 RESID 41 (L): CB 40.180 40.180 41.989 -1.809 RESID 41 (L): H 8.016 8.016 8.020 -0.004 RESID 42 (E): N 117.352 117.352 117.886 -0.534 RESID 42 (E): HA 4.127 4.127 4.042 0.085 RESID 42 (E): CA 59.571 59.571 59.324 0.247 RESID 42 (E): CB 29.665 29.665 29.161 0.504 RESID 42 (E): H 7.559 7.559 7.661 -0.102 RESID 43 (R): N 119.540 119.540 118.908 0.632 RESID 43 (R): HA 4.042 4.042 4.045 -0.003 RESID 43 (R): CA 58.490 58.490 58.203 0.287 RESID 43 (R): CB 29.665 29.665 30.022 -0.357 RESID 43 (R): H 7.647 7.647 7.430 0.217 RESID 44 (F): N 117.665 117.665 118.837 -1.172 RESID 44 (F): HA 4.614 4.614 4.648 -0.034 RESID 44 (F): CA 57.358 57.358 57.133 0.225 RESID 44 (F): CB 39.166 39.166 38.419 0.747 RESID 44 (F): H 7.529 7.529 7.732 -0.203 RESID 45 (A): N 118.915 118.915 119.246 -0.331 RESID 45 (A): HA 4.015 4.015 3.932 0.083 RESID 45 (A): CA 53.414 53.414 53.282 0.132 RESID 45 (A): CB 16.279 16.279 16.869 -0.590 RESID 45 (A): H 7.928 7.928 7.665 0.263 RESID 46 (V): N 119.540 119.540 118.652 0.888 RESID 46 (V): HA 4.095 4.095 4.147 -0.052 RESID 46 (V): CA 60.821 60.821 60.976 -0.155 RESID 46 (V): CB 33.366 33.366 33.401 -0.035 RESID 46 (V): H 7.765 7.765 7.639 0.126 RESID 47 (N): N 125.790 125.790 127.112 -1.322 RESID 47 (N): HA 4.646 4.646 4.724 -0.078 RESID 47 (N): CA 50.997 50.997 53.016 -2.019 RESID 47 (N): CB 39.086 39.086 38.669 0.417 RESID 47 (N): H 8.399 8.399 8.837 -0.438 RESID 48 (P): HA 4.222 4.222 4.401 -0.179 RESID 48 (P): CA 64.314 64.314 64.581 -0.267 RESID 48 (P): CB 31.740 31.740 31.866 -0.126 RESID 49 (G): N 108.290 108.290 107.698 0.592 RESID 49 (G): CA 46.530 46.530 46.235 0.295 RESID 49 (G): H 8.620 8.620 8.618 0.002 RESID 50 (L): N 121.728 121.728 121.058 0.670 RESID 50 (L): HA 4.146 4.146 4.173 -0.027 RESID 50 (L): CA 57.241 57.241 56.005 1.236 RESID 50 (L): CB 41.563 41.563 41.841 -0.278 RESID 50 (L): H 7.765 7.765 7.486 0.279 RESID 51 (L): N 112.040 112.040 117.823 -5.783 RESID 51 (L): HA 4.238 4.238 4.157 0.081 RESID 51 (L): CA 56.507 56.507 57.013 -0.506 RESID 51 (L): CB 42.490 42.490 41.911 0.579 RESID 51 (L): H 7.412 7.412 7.606 -0.194 RESID 52 (E): N 114.540 114.540 113.753 0.787 RESID 52 (E): HA 4.055 4.055 4.369 -0.314 RESID 52 (E): CA 58.384 58.384 55.313 3.071 RESID 52 (E): CB 31.058 31.058 29.391 1.667 RESID 52 (E): H 7.500 7.500 7.655 -0.155 RESID 53 (T): N 122.978 122.978 111.451 11.527 RESID 53 (T): HA 4.402 4.402 4.500 -0.098 RESID 53 (T): CA 58.306 58.306 60.644 -2.338 RESID 53 (T): CB 73.222 73.222 71.921 1.302 RESID 53 (T): H 7.235 7.235 7.541 -0.306 RESID 54 (S): N 119.228 119.228 121.721 -2.493 RESID 54 (S): HA 4.043 4.043 4.283 -0.240 RESID 54 (S): CA 62.657 62.657 61.197 1.460 RESID 54 (S): CB 62.562 62.562 63.064 -0.502 RESID 54 (S): H 9.313 9.313 8.893 0.420 RESID 55 (E): N 121.233 121.233 120.805 0.428 RESID 55 (E): HA 4.069 4.069 4.298 -0.229 RESID 55 (E): CA 59.675 59.675 58.834 0.841 RESID 55 (E): CB 28.999 28.999 29.587 -0.588 RESID 55 (E): H 8.975 8.975 8.624 0.351 RESID 56 (G): N 110.790 110.790 108.912 1.878 RESID 56 (G): CA 47.866 47.866 47.438 0.428 RESID 56 (G): H 8.517 8.517 8.302 0.215 RESID 57 (C): N 118.602 118.602 120.069 -1.467 RESID 57 (C): HA 4.020 4.020 4.133 -0.113 RESID 57 (C): CA 64.602 64.602 62.806 1.796 RESID 57 (C): CB 47.795 47.795 27.057 20.738 RESID 57 (C): H 8.122 8.122 8.121 0.001 RESID 58 (R): N 119.540 119.540 118.969 0.571 RESID 58 (R): HA 3.550 3.550 3.386 0.164 RESID 58 (R): CA 59.707 59.707 59.160 0.547 RESID 58 (R): CB 29.449 29.449 29.797 -0.348 RESID 58 (R): H 8.488 8.488 7.558 0.930 RESID 59 (Q): N 119.852 119.852 118.157 1.695 RESID 59 (Q): HA 4.052 4.052 4.032 0.020 RESID 59 (Q): CA 59.400 59.400 58.921 0.479 RESID 59 (Q): CB 28.234 28.234 28.823 -0.589 RESID 59 (Q): H 8.016 8.016 7.515 0.501 RESID 60 (I): N 120.790 120.790 120.238 0.552 RESID 60 (I): HA 3.611 3.611 3.669 -0.058 RESID 60 (I): CA 65.590 65.590 65.196 0.394 RESID 60 (I): CB 37.850 37.850 37.773 0.077 RESID 60 (I): H 8.163 8.163 8.330 -0.167 RESID 61 (L): N 118.915 118.915 117.997 0.918 RESID 61 (L): HA 3.895 3.895 4.255 -0.360 RESID 61 (L): CA 58.654 58.654 57.391 1.263 RESID 61 (L): CB 40.776 40.776 41.110 -0.334 RESID 61 (L): H 8.370 8.370 7.864 0.506 RESID 62 (G): N 104.332 104.332 107.536 -3.204 RESID 62 (G): CA 47.184 47.184 46.773 0.411 RESID 62 (G): H 7.883 7.883 7.603 0.280 RESID 63 (Q): N 119.852 119.852 119.493 0.359 RESID 63 (Q): HA 4.152 4.152 4.250 -0.098 RESID 63 (Q): CA 57.994 57.994 58.191 -0.197 RESID 63 (Q): CB 29.199 29.199 28.984 0.215 RESID 63 (Q): H 7.795 7.795 7.596 0.199 RESID 64 (L): N 117.040 117.040 119.548 -2.508 RESID 64 (L): HA 4.281 4.281 4.052 0.229 RESID 64 (L): CA 56.101 56.101 56.799 -0.698 RESID 64 (L): CB 44.243 44.243 41.915 2.328 RESID 64 (L): H 8.252 8.252 7.460 0.792 RESID 65 (Q): N 118.915 118.915 119.624 -0.709 RESID 65 (Q): HA 3.779 3.779 3.791 -0.012 RESID 65 (Q): CA 61.547 61.547 60.924 0.623 RESID 65 (Q): CB 25.864 25.864 26.526 -0.662 RESID 65 (Q): H 8.104 8.104 8.172 -0.068 RESID 66 (P): HA 4.383 4.383 4.338 0.045 RESID 66 (P): CA 65.917 65.917 64.925 0.992 RESID 66 (P): CB 31.099 31.099 31.168 -0.069 RESID 67 (S): N 111.415 111.415 112.929 -1.514 RESID 67 (S): HA 4.493 4.493 4.332 0.161 RESID 67 (S): CA 59.696 59.696 59.816 -0.120 RESID 67 (S): CB 64.031 64.031 63.254 0.777 RESID 67 (S): H 7.824 7.824 7.510 0.314 RESID 68 (L): N 121.102 121.102 121.842 -0.740 RESID 68 (L): HA 3.816 3.816 3.788 0.028 RESID 68 (L): CA 57.948 57.948 57.764 0.184 RESID 68 (L): CB 41.769 41.769 41.303 0.466 RESID 68 (L): H 7.647 7.647 7.923 -0.276 RESID 69 (Q): N 116.415 116.415 119.127 -2.712 RESID 69 (Q): HA 4.069 4.069 4.069 0.000 RESID 69 (Q): CA 58.470 58.470 58.373 0.097 RESID 69 (Q): CB 28.428 28.428 28.886 -0.458 RESID 69 (Q): H 8.060 8.060 8.289 -0.229 RESID 70 (T): N 106.728 106.728 109.630 -2.902 RESID 70 (T): HA 4.481 4.481 4.617 -0.136 RESID 70 (T): CA 61.291 61.291 61.165 0.126 RESID 70 (T): CB 69.415 69.415 69.075 0.340 RESID 70 (T): H 7.515 7.515 7.694 -0.179 RESID 71 (G): N 109.540 109.540 110.842 -1.302 RESID 71 (G): CA 45.553 45.553 44.337 1.216 RESID 71 (G): H 7.692 7.692 7.485 0.207 RESID 72 (S): N 114.540 114.540 114.000 0.540 RESID 72 (S): HA 4.625 4.625 4.867 -0.242 RESID 72 (S): CA 57.319 57.319 56.669 0.651 RESID 72 (S): CB 64.599 64.599 65.213 -0.614 RESID 72 (S): H 8.045 8.045 7.910 0.135 RESID 73 (E): N 124.228 124.228 121.169 3.059 RESID 73 (E): HA 4.087 4.087 4.006 0.081 RESID 73 (E): CA 59.380 59.380 60.110 -0.730 RESID 73 (E): CB 29.302 29.302 29.611 -0.309 RESID 73 (E): H 9.092 9.092 8.921 0.171 RESID 74 (E): N 120.165 120.165 119.162 1.003 RESID 74 (E): HA 4.289 4.289 4.349 -0.060 RESID 74 (E): CA 60.228 60.228 59.590 0.638 RESID 74 (E): CB 29.462 29.462 29.777 -0.315 RESID 74 (E): H 8.665 8.665 7.772 0.893 RESID 75 (L): N 121.415 121.415 120.512 0.903 RESID 75 (L): HA 4.161 4.161 4.024 0.137 RESID 75 (L): CA 57.953 57.953 57.876 0.077 RESID 75 (L): CB 41.268 41.268 42.042 -0.774 RESID 75 (L): H 7.765 7.765 7.701 0.064 RESID 76 (R): N 119.228 119.228 119.765 -0.537 RESID 76 (R): HA 3.933 3.933 4.021 -0.088 RESID 76 (R): CA 59.682 59.682 60.138 -0.456 RESID 76 (R): CB 29.197 29.197 30.232 -1.035 RESID 76 (R): H 7.868 7.868 8.330 -0.462 RESID 77 (S): N 114.228 114.228 115.479 -1.251 RESID 77 (S): HA 4.263 4.263 4.229 0.034 RESID 77 (S): CA 62.668 62.668 62.251 0.417 RESID 77 (S): CB 62.849 62.849 62.803 0.045 RESID 77 (S): H 8.576 8.576 7.854 0.722 RESID 78 (L): N 125.790 125.790 124.046 1.744 RESID 78 (L): HA 4.421 4.421 4.327 0.094 RESID 78 (L): CA 58.962 58.962 58.090 0.872 RESID 78 (L): CB 42.043 42.043 41.843 0.201 RESID 78 (L): H 8.458 8.458 7.916 0.542 RESID 79 (Y): N 119.852 119.852 119.544 0.308 RESID 79 (Y): HA 3.661 3.661 4.053 -0.392 RESID 79 (Y): CA 62.802 62.802 61.421 1.381 RESID 79 (Y): CB 39.194 39.194 38.478 0.716 RESID 79 (Y): H 8.694 8.694 8.408 0.286 RESID 80 (N): N 117.040 117.040 117.583 -0.543 RESID 80 (N): HA 4.284 4.284 4.542 -0.258 RESID 80 (N): CA 55.787 55.787 56.140 -0.353 RESID 80 (N): CB 37.839 37.839 38.044 -0.205 RESID 80 (N): H 8.871 8.871 8.681 0.190 RESID 81 (T): N 115.790 115.790 119.211 -3.421 RESID 81 (T): HA 3.945 3.945 4.319 -0.373 RESID 81 (T): CA 67.855 67.855 67.175 0.680 RESID 81 (T): CB 69.140 69.140 69.134 0.006 RESID 81 (T): H 8.119 8.119 8.136 -0.017 RESID 82 (I): N 121.102 121.102 120.877 0.225 RESID 82 (I): HA 3.668 3.668 3.743 -0.075 RESID 82 (I): CA 64.520 64.520 65.551 -1.031 RESID 82 (I): CB 36.486 36.486 37.515 -1.029 RESID 82 (I): H 8.090 8.090 8.635 -0.545 RESID 83 (A): N 125.165 125.165 122.632 2.533 RESID 83 (A): HA 3.891 3.891 3.882 0.009 RESID 83 (A): CA 55.855 55.855 55.138 0.717 RESID 83 (A): CB 17.848 17.848 17.863 -0.015 RESID 83 (A): H 8.782 8.782 7.320 1.462 RESID 84 (V): N 117.665 117.665 118.987 -1.322 RESID 84 (V): HA 3.328 3.328 3.559 -0.231 RESID 84 (V): CA 67.465 67.465 66.276 1.189 RESID 84 (V): CB 30.695 30.695 31.417 -0.722 RESID 84 (V): H 7.795 7.795 7.398 0.397 RESID 85 (L): N 122.040 122.040 120.231 1.809 RESID 85 (L): HA 3.815 3.815 4.048 -0.233 RESID 85 (L): CA 58.310 58.310 57.623 0.687 RESID 85 (L): CB 42.148 42.148 41.532 0.616 RESID 85 (L): H 8.163 8.163 7.995 0.168 RESID 86 (Y): N 118.915 118.915 120.999 -2.084 RESID 86 (Y): HA 3.912 3.912 4.166 -0.254 RESID 86 (Y): CA 62.818 62.818 61.365 1.453 RESID 86 (Y): CB 38.287 38.287 37.937 0.350 RESID 86 (Y): H 9.062 9.062 7.747 1.315 RESID 87 (C): N 116.102 116.102 116.789 -0.687 RESID 87 (C): HA 3.794 3.794 3.679 0.115 RESID 87 (C): CA 65.966 65.966 63.868 2.098 RESID 87 (C): CB 46.557 46.557 26.544 20.014 RESID 87 (C): H 7.515 7.515 7.804 -0.289 RESID 88 (V): N 119.978 119.978 119.333 0.645 RESID 88 (V): HA 3.878 3.878 3.770 0.108 RESID 88 (V): CA 66.446 66.446 66.224 0.222 RESID 88 (V): CB 31.496 31.496 31.473 0.023 RESID 88 (V): H 8.448 8.448 7.364 1.084 RESID 89 (H): N 118.915 118.915 116.017 2.898 RESID 89 (H): HA 4.875 4.875 4.632 0.243 RESID 89 (H): CA 57.120 57.120 56.722 0.398 RESID 89 (H): CB 29.083 29.083 29.578 -0.495 RESID 89 (H): H 8.797 8.797 7.543 1.254 RESID 90 (Q): N 116.728 116.728 117.433 -0.705 RESID 90 (Q): HA 4.385 4.385 4.372 0.013 RESID 90 (Q): CA 55.289 55.289 54.967 0.322 RESID 90 (Q): CB 30.952 30.952 28.532 2.420 RESID 90 (Q): H 7.986 7.986 7.308 0.678 RESID 91 (R): N 115.165 115.165 114.983 0.182 RESID 91 (R): HA 4.013 4.013 3.874 0.139 RESID 91 (R): CA 57.183 57.183 57.331 -0.148 RESID 91 (R): CB 26.049 26.049 27.521 -1.472 RESID 91 (R): H 7.883 7.883 7.668 0.215 RESID 92 (I): N 120.087 120.087 119.749 0.338 RESID 92 (I): HA 3.985 3.985 4.105 -0.120 RESID 92 (I): CA 60.656 60.656 60.798 -0.142 RESID 92 (I): CB 38.930 38.930 39.185 -0.255 RESID 92 (I): H 8.335 8.335 7.930 0.405 RESID 93 (D): N 129.228 129.228 127.085 2.143 RESID 93 (D): HA 4.485 4.485 4.908 -0.423 RESID 93 (D): CA 55.043 55.043 53.341 1.702 RESID 93 (D): CB 40.396 40.396 41.309 -0.913 RESID 93 (D): H 8.620 8.620 8.510 0.110 RESID 94 (V): N 115.790 115.790 118.660 -2.870 RESID 94 (V): HA 4.633 4.633 4.531 0.102 RESID 94 (V): CA 59.120 59.120 59.298 -0.178 RESID 94 (V): CB 35.512 35.512 34.058 1.454 RESID 94 (V): H 7.751 7.751 8.226 -0.475 RESID 95 (K): N 118.915 118.915 120.089 -1.174 RESID 95 (K): HA 4.393 4.393 4.361 0.032 RESID 95 (K): CA 56.671 56.671 57.946 -1.275 RESID 95 (K): CB 34.008 34.008 33.779 0.229 RESID 95 (K): H 9.239 9.239 8.785 0.454 RESID 96 (D): N 112.040 112.040 112.520 -0.480 RESID 96 (D): HA 5.562 5.562 5.244 0.318 RESID 96 (D): CA 52.829 52.829 52.380 0.449 RESID 96 (D): CB 44.604 44.604 43.508 1.097 RESID 96 (D): H 7.412 7.412 7.475 -0.063 RESID 97 (T): N 109.540 109.540 114.964 -5.424 RESID 97 (T): HA 3.661 3.661 3.821 -0.160 RESID 97 (T): CA 65.947 65.947 68.036 -2.089 RESID 97 (T): CB 70.285 70.285 68.934 1.351 RESID 97 (T): H 7.250 7.250 8.449 -1.199 RESID 98 (K): N 121.102 121.102 121.285 -0.183 RESID 98 (K): HA 3.945 3.945 3.993 -0.048 RESID 98 (K): CA 59.628 59.628 59.776 -0.148 RESID 98 (K): CB 31.927 31.927 31.930 -0.003 RESID 98 (K): H 7.868 7.868 8.378 -0.510 RESID 99 (E): N 119.228 119.228 118.377 0.851 RESID 99 (E): HA 4.077 4.077 4.028 0.049 RESID 99 (E): CA 59.795 59.795 59.714 0.081 RESID 99 (E): CB 30.246 30.246 29.525 0.721 RESID 99 (E): H 8.384 8.384 8.638 -0.254 RESID 100 (A): N 118.915 118.915 121.995 -3.080 RESID 100 (A): HA 4.386 4.386 4.170 0.216 RESID 100 (A): CA 55.396 55.396 54.699 0.697 RESID 100 (A): CB 19.759 19.759 18.639 1.120 RESID 100 (A): H 7.382 7.382 7.354 0.028 RESID 101 (L): N 117.978 117.978 118.613 -0.635 RESID 101 (L): HA 4.020 4.020 3.853 0.167 RESID 101 (L): CA 57.975 57.975 58.116 -0.141 RESID 101 (L): CB 41.493 41.493 41.417 0.076 RESID 101 (L): H 8.119 8.119 8.453 -0.334 RESID 102 (D): N 120.478 120.478 118.977 1.501 RESID 102 (D): HA 4.367 4.367 4.342 0.025 RESID 102 (D): CA 57.352 57.352 57.671 -0.319 RESID 102 (D): CB 39.722 39.722 40.620 -0.898 RESID 102 (D): H 8.679 8.679 8.351 0.328 RESID 103 (K): N 120.165 120.165 118.256 1.909 RESID 103 (K): HA 4.164 4.164 4.131 0.033 RESID 103 (K): CA 58.364 58.364 58.897 -0.533 RESID 103 (K): CB 31.532 31.532 32.314 -0.782 RESID 103 (K): H 8.207 8.207 7.409 0.798 RESID 104 (I): N 119.852 119.852 118.778 1.074 RESID 104 (I): HA 3.810 3.810 3.971 -0.161 RESID 104 (I): CA 64.608 64.608 64.727 -0.119 RESID 104 (I): CB 37.434 37.434 38.163 -0.729 RESID 104 (I): H 8.163 8.163 7.647 0.516 RESID 105 (E): N 121.415 121.415 121.097 0.318 RESID 105 (E): HA 4.035 4.035 4.054 -0.019 RESID 105 (E): CA 59.634 59.634 59.892 -0.258 RESID 105 (E): CB 32.756 32.756 29.622 3.134 RESID 105 (E): H 8.001 8.001 8.181 -0.180 RESID 106 (E): N 119.228 119.228 119.388 -0.160 RESID 106 (E): HA 4.090 4.090 4.053 0.037 RESID 106 (E): CA 59.267 59.267 59.540 -0.273 RESID 106 (E): CB 29.597 29.597 29.805 -0.208 RESID 106 (E): H 8.031 8.031 7.945 0.086 RESID 107 (E): N 118.915 118.915 119.007 -0.092 RESID 107 (E): HA 4.073 4.073 3.994 0.079 RESID 107 (E): CA 59.341 59.341 59.521 -0.180 RESID 107 (E): CB 29.870 29.870 29.542 0.328 RESID 107 (E): H 8.016 8.016 7.742 0.274 RESID 108 (Q): N 118.290 118.290 118.217 0.073 RESID 108 (Q): HA 4.147 4.147 4.103 0.044 RESID 108 (Q): CA 58.407 58.407 58.879 -0.472 RESID 108 (Q): CB 28.845 28.845 28.713 0.132 RESID 108 (Q): H 8.252 8.252 7.616 0.636 RESID 109 (N): N 118.290 118.290 117.968 0.322 RESID 109 (N): HA 4.617 4.617 4.448 0.169 RESID 109 (N): CA 54.882 54.882 55.798 -0.916 RESID 109 (N): CB 38.525 38.525 38.466 0.059 RESID 109 (N): H 8.252 8.252 7.958 0.294 RESID 110 (K): N 120.478 120.478 119.128 1.350 RESID 110 (K): HA 4.230 4.230 4.216 0.014 RESID 110 (K): CA 58.311 58.311 59.178 -0.867 RESID 110 (K): CB 32.691 32.691 32.403 0.288 RESID 110 (K): H 8.031 8.031 7.988 0.043 RESID 111 (S): N 114.540 114.540 115.276 -0.736 RESID 111 (S): HA 4.368 4.368 4.271 0.097 RESID 111 (S): CA 59.764 59.764 61.226 -1.462 RESID 111 (S): CB 63.442 63.442 62.807 0.635 RESID 111 (S): H 8.031 8.031 7.919 0.112 RESID 112 (K): N 122.040 122.040 120.099 1.941 RESID 112 (K): HA 4.245 4.245 4.190 0.055 RESID 112 (K): CA 57.329 57.329 58.367 -1.038 RESID 112 (K): CB 32.775 32.775 32.479 0.296 RESID 112 (K): H 7.957 7.957 7.589 0.368 RESID 113 (K): N 120.790 120.790 119.918 0.872 RESID 113 (K): HA 4.150 4.150 4.140 0.010 RESID 113 (K): CA 59.134 59.134 59.166 -0.032 RESID 113 (K): CB 32.766 32.766 32.706 0.059 RESID 113 (K): H 8.016 8.016 7.525 0.491 RESID 114 (K): N 121.728 121.728 120.162 1.566 RESID 114 (K): HA 4.263 4.263 4.063 0.200 RESID 114 (K): CA 57.185 57.185 58.886 -1.701 RESID 114 (K): CB 32.857 32.857 32.334 0.522 RESID 114 (K): H 8.119 8.119 8.115 0.004 RESID 115 (A): N 124.228 124.228 120.641 3.587 RESID 115 (A): HA 4.268 4.268 4.104 0.164 RESID 115 (A): CA 53.035 53.035 54.091 -1.056 RESID 115 (A): CB 19.038 19.038 18.660 0.378 RESID 115 (A): H 8.178 8.178 8.011 0.167 RESID 116 (Q): N 119.228 119.228 118.309 0.919 RESID 116 (Q): HA 4.248 4.248 4.163 0.085 RESID 116 (Q): CA 56.549 56.549 56.221 0.328 RESID 116 (Q): H 8.237 8.237 7.792 0.445 RESID 117 (Q): N 120.478 120.478 116.364 4.114 RESID 117 (Q): HA 4.269 4.269 3.919 0.350 RESID 117 (Q): CA 56.324 56.324 56.427 -0.103 RESID 117 (Q): CB 29.606 29.606 27.936 1.671 RESID 117 (Q): H 8.266 8.266 8.301 -0.035 RESID 118 (A): N 124.852 124.852 118.195 6.657 RESID 118 (A): HA 4.276 4.276 4.345 -0.069 RESID 118 (A): CA 52.837 52.837 52.979 -0.142 RESID 118 (A): CB 19.062 19.062 18.759 0.303 RESID 118 (A): H 8.266 8.266 8.300 -0.034 RESID 119 (A): N 122.978 122.978 122.152 0.826 RESID 119 (A): HA 4.294 4.294 4.565 -0.271 RESID 119 (A): CA 52.637 52.637 52.131 0.506 RESID 119 (A): CB 19.201 19.201 18.462 0.739 RESID 119 (A): H 8.163 8.163 8.310 -0.147 RESID 120 (A): N 122.665 122.665 120.656 2.009 RESID 120 (A): HA 4.277 4.277 4.429 -0.152 RESID 120 (A): CA 52.736 52.736 52.093 0.643 RESID 120 (A): CB 19.167 19.167 18.714 0.453 RESID 120 (A): H 8.163 8.163 7.693 0.470 RESID 121 (D): N 119.228 119.228 119.581 -0.353 RESID 121 (D): HA 4.682 4.682 4.690 -0.008 RESID 121 (D): CA 54.264 54.264 53.635 0.629 RESID 121 (D): CB 41.128 41.128 40.891 0.237 RESID 121 (D): H 8.252 8.252 8.286 -0.034 RESID 122 (T): N 113.602 113.602 112.064 1.538 RESID 122 (T): HA 4.358 4.358 4.405 -0.047 RESID 122 (T): CA 61.971 61.971 60.913 1.058 RESID 122 (T): CB 69.586 69.586 70.350 -0.764 RESID 122 (T): H 8.075 8.075 7.447 0.628 RESID 123 (G): N 110.478 110.478 108.711 1.767 RESID 123 (G): CA 45.603 45.603 45.588 0.015 RESID 123 (G): H 8.414 8.414 8.529 -0.115 RESID 124 (N): N 118.602 118.602 119.115 -0.513 RESID 124 (N): HA 4.608 4.608 4.731 -0.123 RESID 124 (N): CA 54.733 54.733 52.151 2.582 RESID 124 (N): CB 38.538 38.538 39.846 -1.308 RESID 124 (N): H 8.266 8.266 8.409 -0.143 RESID 125 (N): N 119.228 119.228 119.252 -0.024 RESID 125 (N): HA 4.724 4.724 4.938 -0.214 RESID 125 (N): CA 53.453 53.453 52.669 0.784 RESID 125 (N): CB 38.813 38.813 39.777 -0.964 RESID 125 (N): H 8.443 8.443 8.445 -0.002 RESID 126 (S): N 115.790 115.790 114.207 1.583 RESID 126 (S): HA 4.388 4.388 4.814 -0.426 RESID 126 (S): CA 58.851 58.851 57.667 1.184 RESID 126 (S): CB 63.926 63.926 64.162 -0.236 RESID 126 (S): H 8.266 8.266 8.359 -0.093 RESID 127 (Q): N 121.728 121.728 118.897 2.831 RESID 127 (Q): HA 4.323 4.323 4.566 -0.243 RESID 127 (Q): CA 56.223 56.223 55.390 0.833 RESID 127 (Q): CB 29.168 29.168 29.379 -0.211 RESID 127 (Q): H 8.355 8.355 8.530 -0.175 RESID 128 (V): N 119.852 119.852 120.205 -0.353 RESID 128 (V): HA 4.109 4.109 3.942 0.167 RESID 128 (V): CA 62.665 62.665 63.422 -0.757 RESID 128 (V): CB 32.769 32.769 32.335 0.434 RESID 128 (V): H 7.986 7.986 8.094 -0.108 RESID 129 (S): N 117.978 117.978 123.914 -5.936 RESID 129 (S): HA 4.136 4.136 4.734 -0.598 RESID 129 (S): CA 58.404 58.404 57.739 0.665 RESID 129 (S): CB 63.755 63.755 64.219 -0.464 RESID 129 (S): H 8.252 8.252 8.335 -0.083 RESID 130 (Q): N 121.728 121.728 124.974 -3.246 RESID 130 (Q): HA 4.355 4.355 4.336 0.019 RESID 130 (Q): CA 56.150 56.150 55.737 0.413 RESID 130 (Q): CB 29.373 29.373 29.108 0.265 RESID 130 (Q): H 8.355 8.355 8.569 -0.214 RESID 131 (N): N 118.290 118.290 121.853 -3.563 RESID 131 (N): HA 4.632 4.632 4.715 -0.083 RESID 131 (N): CA 53.568 53.568 53.469 0.099 RESID 131 (N): H 8.252 8.252 8.736 -0.484 N HA C CA CB H RESID 4 (R): -3.267 -0.168 ----- -0.736 0.821 -0.319 RESID 5 (A): 1.822 0.050 ----- -0.235 0.833 0.096 RESID 6 (S): 0.985 0.218 ----- -0.764 0.246 -0.332 RESID 7 (V): 1.622 -0.407 ----- 2.007 -0.370 0.038 RESID 8 (L): -2.650 0.076 ----- -0.642 0.945 -0.410 RESID 9 (S): -1.534 0.216 ----- -0.531 0.973 0.286 RESID 10 (G): 0.618 ----- ----- 0.574 ----- 0.271 RESID 11 (G): 1.111 ----- ----- 0.168 ----- 0.970 RESID 12 (E): -2.101 -0.020 ----- 0.154 1.812 0.247 RESID 13 (L): 1.427 0.074 ----- -0.176 -1.052 -0.248 RESID 14 (D): -2.679 0.021 ----- -0.882 0.467 -0.053 RESID 15 (K): -4.736 0.026 ----- -1.203 -0.153 -0.286 RESID 16 (W): 0.423 -0.136 ----- -0.311 1.607 0.100 RESID 17 (E): 11.514 0.314 ----- -1.982 0.214 -0.424 RESID 18 (K): -2.813 0.323 ----- -1.973 0.822 0.062 RESID 19 (I): 3.420 -0.359 ----- -0.116 0.582 -0.353 RESID 20 (R): 1.370 -0.146 ----- 1.792 -0.283 -0.399 RESID 21 (L): 0.667 -0.324 ----- 1.695 -0.473 -0.042 RESID 22 (R): 4.222 0.202 ----- -0.587 -1.133 1.423 RESID 23 (P): ----- -0.239 ----- -0.837 -0.581 ----- RESID 24 (G): 3.983 ----- ----- 1.416 ----- 1.030 RESID 25 (G): 0.770 ----- ----- -0.232 ----- 0.842 RESID 26 (K): -1.896 -0.263 ----- 0.816 1.094 0.222 RESID 27 (K): -1.612 -0.250 ----- 1.982 -0.506 -0.032 RESID 28 (Q): 3.523 0.281 ----- -0.295 2.689 0.155 RESID 29 (Y): 0.440 -0.806 ----- 1.302 -2.223 -0.528 RESID 30 (K): -2.552 0.332 ----- -0.337 2.318 1.560 RESID 31 (L): 4.208 0.178 ----- 0.431 -0.858 0.951 RESID 32 (K): -3.706 0.199 ----- -0.434 -0.374 -0.146 RESID 33 (H): 2.390 -0.075 ----- 3.505 2.252 0.149 RESID 34 (I): -1.260 -0.044 ----- -0.919 -0.714 0.361 RESID 35 (V): 2.904 -0.110 ----- -0.002 0.413 -0.754 RESID 36 (W): -2.237 0.017 ----- 0.215 -1.117 0.664 RESID 37 (A): 0.964 -0.159 ----- 0.193 -0.640 0.008 RESID 38 (S): -3.127 -0.198 ----- 0.571 -0.194 0.694 RESID 39 (R): 0.058 0.054 ----- 0.122 0.108 -0.025 RESID 40 (E): 1.767 -0.215 ----- 0.433 0.323 0.829 RESID 41 (L): -4.530 -0.217 ----- 0.310 -1.809 -0.004 RESID 42 (E): -0.534 0.085 ----- 0.247 0.504 -0.102 RESID 43 (R): 0.632 -0.003 ----- 0.287 -0.357 0.217 RESID 44 (F): -1.172 -0.034 ----- 0.225 0.747 -0.203 RESID 45 (A): -0.331 0.083 ----- 0.132 -0.590 0.263 RESID 46 (V): 0.888 -0.052 ----- -0.155 -0.035 0.126 RESID 47 (N): -1.322 -0.078 ----- -2.019 0.417 -0.438 RESID 48 (P): ----- -0.179 ----- -0.267 -0.126 ----- RESID 49 (G): 0.592 ----- ----- 0.295 ----- 0.002 RESID 50 (L): 0.670 -0.027 ----- 1.236 -0.278 0.279 RESID 51 (L): -5.783 0.081 ----- -0.506 0.579 -0.194 RESID 52 (E): 0.787 -0.314 ----- 3.071 1.667 -0.155 RESID 53 (T): 11.527 -0.098 ----- -2.338 1.302 -0.306 RESID 54 (S): -2.493 -0.240 ----- 1.460 -0.502 0.420 RESID 55 (E): 0.428 -0.229 ----- 0.841 -0.588 0.351 RESID 56 (G): 1.878 ----- ----- 0.428 ----- 0.215 RESID 57 (C): -1.467 -0.113 ----- 1.796 20.738 0.001 RESID 58 (R): 0.571 0.164 ----- 0.547 -0.348 0.930 RESID 59 (Q): 1.695 0.020 ----- 0.479 -0.589 0.501 RESID 60 (I): 0.552 -0.058 ----- 0.394 0.077 -0.167 RESID 61 (L): 0.918 -0.360 ----- 1.263 -0.334 0.506 RESID 62 (G): -3.204 ----- ----- 0.411 ----- 0.280 RESID 63 (Q): 0.359 -0.098 ----- -0.197 0.215 0.199 RESID 64 (L): -2.508 0.229 ----- -0.698 2.328 0.792 RESID 65 (Q): -0.709 -0.012 ----- 0.623 -0.662 -0.068 RESID 66 (P): ----- 0.045 ----- 0.992 -0.069 ----- RESID 67 (S): -1.514 0.161 ----- -0.120 0.777 0.314 RESID 68 (L): -0.740 0.028 ----- 0.184 0.466 -0.276 RESID 69 (Q): -2.712 0.000 ----- 0.097 -0.458 -0.229 RESID 70 (T): -2.902 -0.136 ----- 0.126 0.340 -0.179 RESID 71 (G): -1.302 ----- ----- 1.216 ----- 0.207 RESID 72 (S): 0.540 -0.242 ----- 0.651 -0.614 0.135 RESID 73 (E): 3.059 0.081 ----- -0.730 -0.309 0.171 RESID 74 (E): 1.003 -0.060 ----- 0.638 -0.315 0.893 RESID 75 (L): 0.903 0.137 ----- 0.077 -0.774 0.064 RESID 76 (R): -0.537 -0.088 ----- -0.456 -1.035 -0.462 RESID 77 (S): -1.251 0.034 ----- 0.417 0.045 0.722 RESID 78 (L): 1.744 0.094 ----- 0.872 0.201 0.542 RESID 79 (Y): 0.308 -0.392 ----- 1.381 0.716 0.286 RESID 80 (N): -0.543 -0.258 ----- -0.353 -0.205 0.190 RESID 81 (T): -3.421 -0.373 ----- 0.680 0.006 -0.017 RESID 82 (I): 0.225 -0.075 ----- -1.031 -1.029 -0.545 RESID 83 (A): 2.533 0.009 ----- 0.717 -0.015 1.462 RESID 84 (V): -1.322 -0.231 ----- 1.189 -0.722 0.397 RESID 85 (L): 1.809 -0.233 ----- 0.687 0.616 0.168 RESID 86 (Y): -2.084 -0.254 ----- 1.453 0.350 1.315 RESID 87 (C): -0.687 0.115 ----- 2.098 20.014 -0.289 RESID 88 (V): 0.645 0.108 ----- 0.222 0.023 1.084 RESID 89 (H): 2.898 0.243 ----- 0.398 -0.495 1.254 RESID 90 (Q): -0.705 0.013 ----- 0.322 2.420 0.678 RESID 91 (R): 0.182 0.139 ----- -0.148 -1.472 0.215 RESID 92 (I): 0.338 -0.120 ----- -0.142 -0.255 0.405 RESID 93 (D): 2.143 -0.423 ----- 1.702 -0.913 0.110 RESID 94 (V): -2.870 0.102 ----- -0.178 1.454 -0.475 RESID 95 (K): -1.174 0.032 ----- -1.275 0.229 0.454 RESID 96 (D): -0.480 0.318 ----- 0.449 1.097 -0.063 RESID 97 (T): -5.424 -0.160 ----- -2.089 1.351 -1.199 RESID 98 (K): -0.183 -0.048 ----- -0.148 -0.003 -0.510 RESID 99 (E): 0.851 0.049 ----- 0.081 0.721 -0.254 RESID 100 (A): -3.080 0.216 ----- 0.697 1.120 0.028 RESID 101 (L): -0.635 0.167 ----- -0.141 0.076 -0.334 RESID 102 (D): 1.501 0.025 ----- -0.319 -0.898 0.328 RESID 103 (K): 1.909 0.033 ----- -0.533 -0.782 0.798 RESID 104 (I): 1.074 -0.161 ----- -0.119 -0.729 0.516 RESID 105 (E): 0.318 -0.019 ----- -0.258 3.134 -0.180 RESID 106 (E): -0.160 0.037 ----- -0.273 -0.208 0.086 RESID 107 (E): -0.092 0.079 ----- -0.180 0.328 0.274 RESID 108 (Q): 0.073 0.044 ----- -0.472 0.132 0.636 RESID 109 (N): 0.322 0.169 ----- -0.916 0.059 0.294 RESID 110 (K): 1.350 0.014 ----- -0.867 0.288 0.043 RESID 111 (S): -0.736 0.097 ----- -1.462 0.635 0.112 RESID 112 (K): 1.941 0.055 ----- -1.038 0.296 0.368 RESID 113 (K): 0.872 0.010 ----- -0.032 0.059 0.491 RESID 114 (K): 1.566 0.200 ----- -1.701 0.522 0.004 RESID 115 (A): 3.587 0.164 ----- -1.056 0.378 0.167 RESID 116 (Q): 0.919 0.085 ----- 0.328 ----- 0.445 RESID 117 (Q): 4.114 0.350 ----- -0.103 1.671 -0.035 RESID 118 (A): 6.657 -0.069 ----- -0.142 0.303 -0.034 RESID 119 (A): 0.826 -0.271 ----- 0.506 0.739 -0.147 RESID 120 (A): 2.009 -0.152 ----- 0.643 0.453 0.470 RESID 121 (D): -0.353 -0.008 ----- 0.629 0.237 -0.034 RESID 122 (T): 1.538 -0.047 ----- 1.058 -0.764 0.628 RESID 123 (G): 1.767 ----- ----- 0.015 ----- -0.115 RESID 124 (N): -0.513 -0.123 ----- 2.582 -1.308 -0.143 RESID 125 (N): -0.024 -0.214 ----- 0.784 -0.964 -0.002 RESID 126 (S): 1.583 -0.426 ----- 1.184 -0.236 -0.093 RESID 127 (Q): 2.831 -0.243 ----- 0.833 -0.211 -0.175 RESID 128 (V): -0.353 0.167 ----- -0.757 0.434 -0.108 RESID 129 (S): -5.936 -0.598 ----- 0.665 -0.464 -0.083 RESID 130 (Q): -3.246 0.019 ----- 0.413 0.265 -0.214 RESID 131 (N): -3.563 -0.083 ----- 0.099 ----- -0.484 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 126 Average Difference: -0.156 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 138 Average Difference: 0.022 +/- 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: 0.995 ppm Count: 129 Average Difference: -0.176 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 2.823 ppm Count: 118 Average Difference: -0.457 +/- 2.798 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 126 Average Difference: -0.159 +/- 0.470 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.117 1.725 RESID 3 (A): HA 4.328 4.328 4.062 0.266 RESID 3 (A): CA 52.537 52.537 52.492 0.045 RESID 3 (A): CB 17.251 17.251 18.655 -1.404 RESID 3 (A): H 8.183 8.183 8.294 -0.111 RESID 4 (R): N 120.165 120.165 119.358 0.807 RESID 4 (R): HA 4.256 4.256 4.291 -0.035 RESID 4 (R): CA 55.965 55.965 55.822 0.143 RESID 4 (R): CB 30.961 30.961 30.323 0.638 RESID 4 (R): H 8.429 8.429 8.157 0.272 RESID 5 (A): N 125.165 125.165 130.669 -5.504 RESID 5 (A): HA 4.282 4.282 4.526 -0.244 RESID 5 (A): CA 52.371 52.371 51.527 0.844 RESID 5 (A): CB 19.672 19.672 18.398 1.274 RESID 5 (A): H 8.370 8.370 8.680 -0.310 RESID 6 (S): N 114.540 114.540 117.319 -2.779 RESID 6 (S): HA 4.479 4.479 4.506 -0.027 RESID 6 (S): CA 57.804 57.804 57.827 -0.023 RESID 6 (S): CB 64.034 64.034 65.225 -1.191 RESID 6 (S): H 8.134 8.134 7.626 0.508 RESID 7 (V): N 121.415 121.415 119.373 2.042 RESID 7 (V): HA 3.617 3.617 3.955 -0.338 RESID 7 (V): CA 65.711 65.711 64.145 1.566 RESID 7 (V): CB 31.936 31.936 31.982 -0.046 RESID 7 (V): H 8.119 8.119 8.070 0.049 RESID 8 (L): N 115.478 115.478 117.533 -2.055 RESID 8 (L): HA 4.932 4.932 4.715 0.217 RESID 8 (L): CA 52.507 52.507 53.157 -0.650 RESID 8 (L): CB 44.303 44.303 43.773 0.531 RESID 8 (L): H 7.382 7.382 7.527 -0.145 RESID 9 (S): N 118.290 118.290 119.186 -0.896 RESID 9 (S): HA 4.606 4.606 4.553 0.053 RESID 9 (S): CA 57.197 57.197 57.510 -0.313 RESID 9 (S): CB 65.426 65.426 65.517 -0.091 RESID 9 (S): H 9.166 9.166 8.924 0.242 RESID 10 (G): N 109.228 109.228 108.525 0.703 RESID 10 (G): CA 47.674 47.674 46.986 0.688 RESID 10 (G): H 8.959 8.959 8.687 0.272 RESID 11 (G): N 111.102 111.102 109.773 1.329 RESID 11 (G): CA 46.661 46.661 46.432 0.229 RESID 11 (G): H 8.782 8.782 7.784 0.998 RESID 12 (E): N 120.165 120.165 122.292 -2.127 RESID 12 (E): HA 3.950 3.950 4.041 -0.091 RESID 12 (E): CA 59.096 59.096 58.570 0.526 RESID 12 (E): CB 31.290 31.290 29.450 1.840 RESID 12 (E): H 7.751 7.751 7.588 0.163 RESID 13 (L): N 121.415 121.415 121.885 -0.470 RESID 13 (L): HA 4.108 4.108 4.066 0.041 RESID 13 (L): CA 58.062 58.062 58.414 -0.352 RESID 13 (L): CB 40.936 40.936 41.889 -0.953 RESID 13 (L): H 8.340 8.340 8.291 0.049 RESID 14 (D): N 116.415 116.415 119.650 -3.235 RESID 14 (D): HA 4.393 4.393 4.361 0.032 RESID 14 (D): CA 57.136 57.136 57.867 -0.730 RESID 14 (D): CB 41.086 41.086 40.354 0.732 RESID 14 (D): H 7.574 7.574 7.891 -0.317 RESID 15 (K): N 115.478 115.478 120.064 -4.586 RESID 15 (K): HA 4.046 4.046 4.114 -0.068 RESID 15 (K): CA 58.402 58.402 59.221 -0.819 RESID 15 (K): CB 32.359 32.359 32.183 0.176 RESID 15 (K): H 7.117 7.117 7.557 -0.440 RESID 16 (W): N 121.693 121.693 121.179 0.514 RESID 16 (W): HA 4.025 4.025 4.149 -0.124 RESID 16 (W): CA 60.286 60.286 60.549 -0.263 RESID 16 (W): CB 31.113 31.113 29.595 1.518 RESID 16 (W): H 8.646 8.646 8.186 0.460 RESID 17 (E): N 127.710 127.710 116.488 11.222 RESID 17 (E): HA 4.691 4.691 4.349 0.342 RESID 17 (E): CA 56.769 56.769 58.819 -2.050 RESID 17 (E): CB 29.745 29.745 29.538 0.207 RESID 17 (E): H 7.571 7.571 8.312 -0.741 RESID 18 (K): N 115.790 115.790 118.274 -2.484 RESID 18 (K): HA 4.497 4.497 4.169 0.328 RESID 18 (K): CA 55.569 55.569 57.667 -2.098 RESID 18 (K): CB 33.939 33.939 33.269 0.670 RESID 18 (K): H 7.456 7.456 7.314 0.142 RESID 19 (I): N 124.228 124.228 120.117 4.111 RESID 19 (I): HA 3.557 3.557 3.805 -0.248 RESID 19 (I): CA 63.120 63.120 63.093 0.027 RESID 19 (I): CB 38.182 38.182 37.819 0.363 RESID 19 (I): H 7.633 7.633 8.092 -0.459 RESID 20 (R): N 125.790 125.790 124.891 0.899 RESID 20 (R): HA 4.428 4.428 4.332 0.096 RESID 20 (R): CA 56.495 56.495 55.296 1.199 RESID 20 (R): CB 31.537 31.537 31.369 0.168 RESID 20 (R): H 8.031 8.031 7.691 0.340 RESID 21 (L): N 120.165 120.165 119.751 0.414 RESID 21 (L): HA 3.446 3.446 3.637 -0.191 RESID 21 (L): CA 58.235 58.235 56.763 1.472 RESID 21 (L): CB 41.535 41.535 41.884 -0.349 RESID 21 (L): H 7.810 7.810 7.898 -0.088 RESID 22 (R): N 119.540 119.540 115.538 4.002 RESID 22 (R): HA 4.845 4.845 4.559 0.286 RESID 22 (R): CA 52.844 52.844 53.809 -0.965 RESID 22 (R): CB 31.617 31.617 32.743 -1.127 RESID 22 (R): H 8.974 8.974 7.570 1.404 RESID 23 (P): HA 4.360 4.360 4.438 -0.078 RESID 23 (P): CA 63.436 63.436 64.197 -0.761 RESID 23 (P): CB 31.565 31.565 32.340 -0.775 RESID 24 (G): N 112.665 112.665 106.153 6.512 RESID 24 (G): CA 45.805 45.805 45.474 0.331 RESID 24 (G): H 9.138 9.138 8.322 0.816 RESID 25 (G): N 107.978 107.978 107.624 0.354 RESID 25 (G): CA 44.572 44.572 44.386 0.186 RESID 25 (G): H 8.134 8.134 7.520 0.614 RESID 26 (K): N 117.665 117.665 118.701 -1.036 RESID 26 (K): HA 4.264 4.264 4.350 -0.086 RESID 26 (K): CA 56.853 56.853 56.199 0.654 RESID 26 (K): CB 34.056 34.056 33.681 0.375 RESID 26 (K): H 8.665 8.665 8.182 0.483 RESID 27 (K): N 117.925 117.925 121.792 -3.867 RESID 27 (K): HA 4.311 4.311 4.078 0.233 RESID 27 (K): CA 57.211 57.211 56.939 0.272 RESID 27 (K): CB 33.878 33.878 32.264 1.614 RESID 27 (K): H 7.817 7.817 7.836 -0.019 RESID 28 (Q): N 122.978 122.978 121.784 1.194 RESID 28 (Q): HA 4.816 4.816 4.222 0.594 RESID 28 (Q): CA 54.473 54.473 56.059 -1.586 RESID 28 (Q): CB 34.054 34.054 29.938 4.117 RESID 28 (Q): H 8.458 8.458 8.353 0.105 RESID 29 (Y): N 119.540 119.540 120.392 -0.852 RESID 29 (Y): HA 3.732 3.732 4.403 -0.671 RESID 29 (Y): CA 61.010 61.010 60.107 0.903 RESID 29 (Y): CB 37.216 37.216 38.933 -1.717 RESID 29 (Y): H 7.824 7.824 8.427 -0.603 RESID 30 (K): N 117.978 117.978 120.075 -2.097 RESID 30 (K): HA 5.216 5.216 4.857 0.359 RESID 30 (K): CA 54.065 54.065 54.966 -0.901 RESID 30 (K): CB 38.588 38.588 36.147 2.441 RESID 30 (K): H 10.610 10.610 9.184 1.426 RESID 31 (L): N 128.602 128.602 123.813 4.789 RESID 31 (L): HA 4.181 4.181 4.145 0.036 RESID 31 (L): CA 59.234 59.234 58.446 0.788 RESID 31 (L): CB 41.002 41.002 42.115 -1.113 RESID 31 (L): H 9.991 9.991 8.963 1.028 RESID 32 (K): N 115.165 115.165 118.524 -3.359 RESID 32 (K): HA 4.145 4.145 3.916 0.229 RESID 32 (K): CA 59.097 59.097 59.533 -0.436 RESID 32 (K): CB 31.559 31.559 31.877 -0.318 RESID 32 (K): H 8.399 8.399 8.617 -0.218 RESID 33 (H): N 119.540 119.540 117.019 2.521 RESID 33 (H): HA 4.604 4.604 4.690 -0.086 RESID 33 (H): CA 62.891 62.891 59.731 3.160 RESID 33 (H): CB 32.784 32.784 30.408 2.376 RESID 33 (H): H 8.193 8.193 7.887 0.306 RESID 34 (I): N 119.540 119.540 120.545 -1.005 RESID 34 (I): HA 3.794 3.794 3.914 -0.120 RESID 34 (I): CA 63.848 63.848 64.653 -0.805 RESID 34 (I): CB 36.979 36.979 37.671 -0.692 RESID 34 (I): H 7.898 7.898 7.513 0.385 RESID 35 (V): N 122.040 122.040 119.250 2.790 RESID 35 (V): HA 3.612 3.612 3.866 -0.254 RESID 35 (V): CA 66.746 66.746 65.470 1.276 RESID 35 (V): CB 32.142 32.142 31.243 0.899 RESID 35 (V): H 7.706 7.706 8.580 -0.874 RESID 36 (W): N 119.986 119.986 122.756 -2.770 RESID 36 (W): HA 4.233 4.233 4.201 0.032 RESID 36 (W): CA 62.110 62.110 62.045 0.065 RESID 36 (W): CB 28.412 28.412 29.281 -0.869 RESID 36 (W): H 8.452 8.452 8.077 0.375 RESID 37 (A): N 120.478 120.478 119.235 1.243 RESID 37 (A): HA 3.390 3.390 3.685 -0.295 RESID 37 (A): CA 55.113 55.113 54.836 0.278 RESID 37 (A): CB 17.430 17.430 18.393 -0.963 RESID 37 (A): H 8.311 8.311 8.086 0.225 RESID 38 (S): N 111.415 111.415 114.227 -2.812 RESID 38 (S): HA 3.906 3.906 4.090 -0.184 RESID 38 (S): CA 62.801 62.801 61.060 1.741 RESID 38 (S): CB 62.829 62.829 62.956 -0.127 RESID 38 (S): H 8.259 8.259 7.410 0.849 RESID 39 (R): N 119.852 119.852 120.241 -0.389 RESID 39 (R): HA 4.146 4.146 4.098 0.048 RESID 39 (R): CA 58.410 58.410 58.596 -0.186 RESID 39 (R): CB 30.008 30.008 30.238 -0.231 RESID 39 (R): H 7.559 7.559 7.817 -0.258 RESID 40 (E): N 121.102 121.102 119.366 1.736 RESID 40 (E): HA 3.787 3.787 3.914 -0.127 RESID 40 (E): CA 58.281 58.281 58.094 0.187 RESID 40 (E): CB 29.674 29.674 29.117 0.557 RESID 40 (E): H 8.222 8.222 7.344 0.878 RESID 41 (L): N 117.040 117.040 120.774 -3.734 RESID 41 (L): HA 3.953 3.953 4.158 -0.205 RESID 41 (L): CA 58.323 58.323 57.914 0.409 RESID 41 (L): CB 40.180 40.180 42.047 -1.867 RESID 41 (L): H 8.016 8.016 7.860 0.156 RESID 42 (E): N 117.352 117.352 118.259 -0.907 RESID 42 (E): HA 4.127 4.127 3.998 0.129 RESID 42 (E): CA 59.571 59.571 59.162 0.409 RESID 42 (E): CB 29.665 29.665 29.281 0.384 RESID 42 (E): H 7.559 7.559 7.589 -0.030 RESID 43 (R): N 119.540 119.540 118.978 0.562 RESID 43 (R): HA 4.042 4.042 4.028 0.014 RESID 43 (R): CA 58.490 58.490 57.801 0.689 RESID 43 (R): CB 29.665 29.665 29.847 -0.182 RESID 43 (R): H 7.647 7.647 7.434 0.213 RESID 44 (F): N 117.665 117.665 118.691 -1.026 RESID 44 (F): HA 4.614 4.614 4.656 -0.042 RESID 44 (F): CA 57.358 57.358 56.586 0.772 RESID 44 (F): CB 39.166 39.166 37.963 1.203 RESID 44 (F): H 7.529 7.529 7.553 -0.024 RESID 45 (A): N 118.915 118.915 119.551 -0.636 RESID 45 (A): HA 4.015 4.015 3.955 0.060 RESID 45 (A): CA 53.414 53.414 53.251 0.163 RESID 45 (A): CB 16.279 16.279 17.184 -0.905 RESID 45 (A): H 7.928 7.928 7.709 0.219 RESID 46 (V): N 119.540 119.540 119.365 0.175 RESID 46 (V): HA 4.095 4.095 4.217 -0.122 RESID 46 (V): CA 60.821 60.821 60.140 0.681 RESID 46 (V): CB 33.366 33.366 32.556 0.810 RESID 46 (V): H 7.765 7.765 7.644 0.121 RESID 47 (N): N 125.790 125.790 127.310 -1.520 RESID 47 (N): HA 4.646 4.646 4.756 -0.110 RESID 47 (N): CA 50.997 50.997 52.209 -1.212 RESID 47 (N): CB 39.086 39.086 38.126 0.960 RESID 47 (N): H 8.399 8.399 8.844 -0.445 RESID 48 (P): HA 4.222 4.222 4.412 -0.190 RESID 48 (P): CA 64.314 64.314 64.677 -0.362 RESID 48 (P): CB 31.740 31.740 31.865 -0.125 RESID 49 (G): N 108.290 108.290 107.608 0.682 RESID 49 (G): CA 46.530 46.530 46.243 0.287 RESID 49 (G): H 8.620 8.620 8.640 -0.020 RESID 50 (L): N 121.728 121.728 121.271 0.457 RESID 50 (L): HA 4.146 4.146 4.169 -0.023 RESID 50 (L): CA 57.241 57.241 56.050 1.191 RESID 50 (L): CB 41.563 41.563 41.839 -0.276 RESID 50 (L): H 7.765 7.765 7.520 0.245 RESID 51 (L): N 112.040 112.040 118.286 -6.246 RESID 51 (L): HA 4.238 4.238 4.157 0.081 RESID 51 (L): CA 56.507 56.507 57.380 -0.874 RESID 51 (L): CB 42.490 42.490 42.166 0.324 RESID 51 (L): H 7.412 7.412 7.680 -0.268 RESID 52 (E): N 114.540 114.540 113.882 0.658 RESID 52 (E): HA 4.055 4.055 4.315 -0.260 RESID 52 (E): CA 58.384 58.384 55.220 3.164 RESID 52 (E): CB 31.058 31.058 29.121 1.937 RESID 52 (E): H 7.500 7.500 7.601 -0.101 RESID 53 (T): N 122.978 122.978 111.104 11.874 RESID 53 (T): HA 4.402 4.402 4.508 -0.106 RESID 53 (T): CA 58.306 58.306 59.637 -1.331 RESID 53 (T): CB 73.222 73.222 71.565 1.657 RESID 53 (T): H 7.235 7.235 7.521 -0.286 RESID 54 (S): N 119.228 119.228 120.748 -1.520 RESID 54 (S): HA 4.043 4.043 4.242 -0.199 RESID 54 (S): CA 62.657 62.657 60.674 1.983 RESID 54 (S): CB 62.562 62.562 62.988 -0.426 RESID 54 (S): H 9.313 9.313 8.957 0.356 RESID 55 (E): N 121.233 121.233 119.618 1.615 RESID 55 (E): HA 4.069 4.069 4.350 -0.281 RESID 55 (E): CA 59.675 59.675 58.691 0.984 RESID 55 (E): CB 28.999 28.999 29.635 -0.636 RESID 55 (E): H 8.975 8.975 8.573 0.402 RESID 56 (G): N 110.790 110.790 109.075 1.715 RESID 56 (G): CA 47.866 47.866 47.391 0.475 RESID 56 (G): H 8.517 8.517 8.302 0.215 RESID 57 (C): N 118.602 118.602 120.280 -1.678 RESID 57 (C): HA 4.020 4.020 4.156 -0.136 RESID 57 (C): CA 64.602 64.602 62.958 1.644 RESID 57 (C): CB 47.795 47.795 26.793 21.002 RESID 57 (C): H 8.122 8.122 8.148 -0.026 RESID 58 (R): N 119.540 119.540 119.863 -0.323 RESID 58 (R): HA 3.550 3.550 3.659 -0.109 RESID 58 (R): CA 59.707 59.707 59.714 -0.007 RESID 58 (R): CB 29.449 29.449 29.989 -0.541 RESID 58 (R): H 8.488 8.488 7.660 0.828 RESID 59 (Q): N 119.852 119.852 118.713 1.139 RESID 59 (Q): HA 4.052 4.052 4.068 -0.016 RESID 59 (Q): CA 59.400 59.400 59.216 0.184 RESID 59 (Q): CB 28.234 28.234 28.591 -0.357 RESID 59 (Q): H 8.016 8.016 7.567 0.449 RESID 60 (I): N 120.790 120.790 120.566 0.224 RESID 60 (I): HA 3.611 3.611 3.713 -0.102 RESID 60 (I): CA 65.590 65.590 65.142 0.448 RESID 60 (I): CB 37.850 37.850 37.979 -0.129 RESID 60 (I): H 8.163 8.163 8.307 -0.144 RESID 61 (L): N 118.915 118.915 119.557 -0.642 RESID 61 (L): HA 3.895 3.895 4.129 -0.234 RESID 61 (L): CA 58.654 58.654 57.560 1.094 RESID 61 (L): CB 40.776 40.776 41.392 -0.616 RESID 61 (L): H 8.370 8.370 8.500 -0.130 RESID 62 (G): N 104.332 104.332 107.368 -3.036 RESID 62 (G): CA 47.184 47.184 47.011 0.173 RESID 62 (G): H 7.883 7.883 8.049 -0.166 RESID 63 (Q): N 119.852 119.852 118.992 0.860 RESID 63 (Q): HA 4.152 4.152 4.314 -0.162 RESID 63 (Q): CA 57.994 57.994 57.183 0.811 RESID 63 (Q): CB 29.199 29.199 29.078 0.121 RESID 63 (Q): H 7.795 7.795 7.679 0.116 RESID 64 (L): N 117.040 117.040 119.708 -2.668 RESID 64 (L): HA 4.281 4.281 4.122 0.159 RESID 64 (L): CA 56.101 56.101 56.385 -0.284 RESID 64 (L): CB 44.243 44.243 42.093 2.150 RESID 64 (L): H 8.252 8.252 7.490 0.762 RESID 65 (Q): N 118.915 118.915 119.926 -1.011 RESID 65 (Q): HA 3.779 3.779 3.831 -0.052 RESID 65 (Q): CA 61.547 61.547 60.954 0.593 RESID 65 (Q): CB 25.864 25.864 26.894 -1.030 RESID 65 (Q): H 8.104 8.104 8.427 -0.323 RESID 66 (P): HA 4.383 4.383 4.325 0.058 RESID 66 (P): CA 65.917 65.917 64.715 1.202 RESID 66 (P): CB 31.099 31.099 31.047 0.053 RESID 67 (S): N 111.415 111.415 113.036 -1.621 RESID 67 (S): HA 4.493 4.493 4.335 0.158 RESID 67 (S): CA 59.696 59.696 59.905 -0.209 RESID 67 (S): CB 64.031 64.031 63.066 0.965 RESID 67 (S): H 7.824 7.824 7.600 0.224 RESID 68 (L): N 121.102 121.102 121.535 -0.433 RESID 68 (L): HA 3.816 3.816 3.833 -0.017 RESID 68 (L): CA 57.948 57.948 57.902 0.046 RESID 68 (L): CB 41.769 41.769 41.328 0.441 RESID 68 (L): H 7.647 7.647 8.000 -0.353 RESID 69 (Q): N 116.415 116.415 118.986 -2.571 RESID 69 (Q): HA 4.069 4.069 4.089 -0.020 RESID 69 (Q): CA 58.470 58.470 58.376 0.094 RESID 69 (Q): CB 28.428 28.428 29.043 -0.615 RESID 69 (Q): H 8.060 8.060 8.376 -0.315 RESID 70 (T): N 106.728 106.728 108.925 -2.197 RESID 70 (T): HA 4.481 4.481 4.556 -0.075 RESID 70 (T): CA 61.291 61.291 61.050 0.241 RESID 70 (T): CB 69.415 69.415 69.939 -0.523 RESID 70 (T): H 7.515 7.515 7.755 -0.240 RESID 71 (G): N 109.540 109.540 110.565 -1.025 RESID 71 (G): CA 45.553 45.553 44.163 1.390 RESID 71 (G): H 7.692 7.692 7.405 0.287 RESID 72 (S): N 114.540 114.540 114.580 -0.040 RESID 72 (S): HA 4.625 4.625 4.730 -0.105 RESID 72 (S): CA 57.319 57.319 57.071 0.248 RESID 72 (S): CB 64.599 64.599 64.983 -0.384 RESID 72 (S): H 8.045 8.045 8.062 -0.017 RESID 73 (E): N 124.228 124.228 119.897 4.331 RESID 73 (E): HA 4.087 4.087 4.104 -0.017 RESID 73 (E): CA 59.380 59.380 59.362 0.018 RESID 73 (E): CB 29.302 29.302 29.227 0.075 RESID 73 (E): H 9.092 9.092 8.947 0.145 RESID 74 (E): N 120.165 120.165 119.872 0.293 RESID 74 (E): HA 4.289 4.289 4.504 -0.215 RESID 74 (E): CA 60.228 60.228 59.088 1.140 RESID 74 (E): CB 29.462 29.462 29.939 -0.477 RESID 74 (E): H 8.665 8.665 7.792 0.873 RESID 75 (L): N 121.415 121.415 120.588 0.827 RESID 75 (L): HA 4.161 4.161 4.077 0.084 RESID 75 (L): CA 57.953 57.953 57.876 0.077 RESID 75 (L): CB 41.268 41.268 42.070 -0.802 RESID 75 (L): H 7.765 7.765 7.570 0.195 RESID 76 (R): N 119.228 119.228 119.328 -0.100 RESID 76 (R): HA 3.933 3.933 4.043 -0.110 RESID 76 (R): CA 59.682 59.682 59.983 -0.301 RESID 76 (R): CB 29.197 29.197 30.434 -1.237 RESID 76 (R): H 7.868 7.868 8.355 -0.487 RESID 77 (S): N 114.228 114.228 116.069 -1.841 RESID 77 (S): HA 4.263 4.263 4.184 0.079 RESID 77 (S): CA 62.668 62.668 62.695 -0.027 RESID 77 (S): CB 62.849 62.849 62.860 -0.011 RESID 77 (S): H 8.576 8.576 7.919 0.657 RESID 78 (L): N 125.790 125.790 123.111 2.679 RESID 78 (L): HA 4.421 4.421 4.339 0.082 RESID 78 (L): CA 58.962 58.962 58.059 0.903 RESID 78 (L): CB 42.043 42.043 41.323 0.720 RESID 78 (L): H 8.458 8.458 8.037 0.421 RESID 79 (Y): N 119.852 119.852 119.651 0.201 RESID 79 (Y): HA 3.661 3.661 4.094 -0.433 RESID 79 (Y): CA 62.802 62.802 61.672 1.130 RESID 79 (Y): CB 39.194 39.194 38.366 0.828 RESID 79 (Y): H 8.694 8.694 8.029 0.665 RESID 80 (N): N 117.040 117.040 117.886 -0.846 RESID 80 (N): HA 4.284 4.284 4.513 -0.229 RESID 80 (N): CA 55.787 55.787 56.083 -0.296 RESID 80 (N): CB 37.839 37.839 37.874 -0.035 RESID 80 (N): H 8.871 8.871 7.947 0.924 RESID 81 (T): N 115.790 115.790 118.895 -3.105 RESID 81 (T): HA 3.945 3.945 4.238 -0.293 RESID 81 (T): CA 67.855 67.855 68.146 -0.291 RESID 81 (T): CB 69.140 69.140 69.072 0.068 RESID 81 (T): H 8.119 8.119 8.170 -0.051 RESID 82 (I): N 121.102 121.102 119.884 1.218 RESID 82 (I): HA 3.668 3.668 3.866 -0.198 RESID 82 (I): CA 64.520 64.520 64.910 -0.390 RESID 82 (I): CB 36.486 36.486 37.587 -1.101 RESID 82 (I): H 8.090 8.090 8.774 -0.684 RESID 83 (A): N 125.165 125.165 123.715 1.450 RESID 83 (A): HA 3.891 3.891 4.008 -0.117 RESID 83 (A): CA 55.855 55.855 55.083 0.772 RESID 83 (A): CB 17.848 17.848 18.120 -0.272 RESID 83 (A): H 8.782 8.782 7.289 1.493 RESID 84 (V): N 117.665 117.665 119.559 -1.894 RESID 84 (V): HA 3.328 3.328 3.537 -0.209 RESID 84 (V): CA 67.465 67.465 66.598 0.867 RESID 84 (V): CB 30.695 30.695 31.280 -0.586 RESID 84 (V): H 7.795 7.795 8.066 -0.271 RESID 85 (L): N 122.040 122.040 120.668 1.372 RESID 85 (L): HA 3.815 3.815 3.877 -0.062 RESID 85 (L): CA 58.310 58.310 57.739 0.571 RESID 85 (L): CB 42.148 42.148 41.668 0.480 RESID 85 (L): H 8.163 8.163 8.010 0.153 RESID 86 (Y): N 118.915 118.915 120.538 -1.623 RESID 86 (Y): HA 3.912 3.912 4.059 -0.147 RESID 86 (Y): CA 62.818 62.818 61.749 1.069 RESID 86 (Y): CB 38.287 38.287 37.851 0.436 RESID 86 (Y): H 9.062 9.062 7.770 1.292 RESID 87 (C): N 116.102 116.102 117.048 -0.946 RESID 87 (C): HA 3.794 3.794 3.849 -0.055 RESID 87 (C): CA 65.966 65.966 63.626 2.340 RESID 87 (C): CB 46.557 46.557 26.000 20.557 RESID 87 (C): H 7.515 7.515 8.425 -0.910 RESID 88 (V): N 119.978 119.978 119.828 0.150 RESID 88 (V): HA 3.878 3.878 3.986 -0.108 RESID 88 (V): CA 66.446 66.446 65.525 0.921 RESID 88 (V): CB 31.496 31.496 31.287 0.209 RESID 88 (V): H 8.448 8.448 7.391 1.057 RESID 89 (H): N 118.915 118.915 116.034 2.881 RESID 89 (H): HA 4.875 4.875 4.444 0.431 RESID 89 (H): CA 57.120 57.120 57.392 -0.272 RESID 89 (H): CB 29.083 29.083 29.400 -0.317 RESID 89 (H): H 8.797 8.797 7.894 0.903 RESID 90 (Q): N 116.728 116.728 117.431 -0.703 RESID 90 (Q): HA 4.385 4.385 4.192 0.193 RESID 90 (Q): CA 55.289 55.289 57.137 -1.848 RESID 90 (Q): CB 30.952 30.952 30.395 0.557 RESID 90 (Q): H 7.986 7.986 7.910 0.076 RESID 91 (R): N 115.165 115.165 115.956 -0.791 RESID 91 (R): HA 4.013 4.013 4.393 -0.380 RESID 91 (R): CA 57.183 57.183 56.071 1.113 RESID 91 (R): CB 26.049 26.049 31.255 -5.206 RESID 91 (R): H 7.883 7.883 7.850 0.033 RESID 92 (I): N 120.087 120.087 120.846 -0.759 RESID 92 (I): HA 3.985 3.985 4.239 -0.254 RESID 92 (I): CA 60.656 60.656 60.807 -0.151 RESID 92 (I): CB 38.930 38.930 41.091 -2.161 RESID 92 (I): H 8.335 8.335 8.360 -0.025 RESID 93 (D): N 129.228 129.228 125.622 3.606 RESID 93 (D): HA 4.485 4.485 4.946 -0.461 RESID 93 (D): CA 55.043 55.043 53.101 1.942 RESID 93 (D): CB 40.396 40.396 40.752 -0.356 RESID 93 (D): H 8.620 8.620 8.664 -0.044 RESID 94 (V): N 115.790 115.790 114.583 1.207 RESID 94 (V): HA 4.633 4.633 3.935 0.698 RESID 94 (V): CA 59.120 59.120 62.451 -3.331 RESID 94 (V): CB 35.512 35.512 32.633 2.878 RESID 94 (V): H 7.751 7.751 7.822 -0.071 RESID 95 (K): N 118.915 118.915 118.312 0.603 RESID 95 (K): HA 4.393 4.393 4.458 -0.065 RESID 95 (K): CA 56.671 56.671 55.072 1.599 RESID 95 (K): CB 34.008 34.008 32.663 1.345 RESID 95 (K): H 9.239 9.239 8.243 0.996 RESID 96 (D): N 112.040 112.040 114.771 -2.731 RESID 96 (D): HA 5.562 5.562 5.041 0.521 RESID 96 (D): CA 52.829 52.829 53.685 -0.856 RESID 96 (D): CB 44.604 44.604 42.840 1.764 RESID 96 (D): H 7.412 7.412 7.650 -0.238 RESID 97 (T): N 109.540 109.540 115.549 -6.009 RESID 97 (T): HA 3.661 3.661 3.997 -0.336 RESID 97 (T): CA 65.947 65.947 66.366 -0.419 RESID 97 (T): CB 70.285 70.285 68.811 1.474 RESID 97 (T): H 7.250 7.250 8.507 -1.257 RESID 98 (K): N 121.102 121.102 122.533 -1.431 RESID 98 (K): HA 3.945 3.945 3.998 -0.053 RESID 98 (K): CA 59.628 59.628 59.347 0.281 RESID 98 (K): CB 31.927 31.927 31.919 0.008 RESID 98 (K): H 7.868 7.868 7.995 -0.127 RESID 99 (E): N 119.228 119.228 119.437 -0.209 RESID 99 (E): HA 4.077 4.077 3.986 0.091 RESID 99 (E): CA 59.795 59.795 59.546 0.249 RESID 99 (E): CB 30.246 30.246 29.341 0.905 RESID 99 (E): H 8.384 8.384 8.627 -0.243 RESID 100 (A): N 118.915 118.915 120.885 -1.970 RESID 100 (A): HA 4.386 4.386 4.120 0.266 RESID 100 (A): CA 55.396 55.396 54.816 0.580 RESID 100 (A): CB 19.759 19.759 18.462 1.297 RESID 100 (A): H 7.382 7.382 7.802 -0.420 RESID 101 (L): N 117.978 117.978 119.593 -1.615 RESID 101 (L): HA 4.020 4.020 4.034 -0.014 RESID 101 (L): CA 57.975 57.975 57.663 0.312 RESID 101 (L): CB 41.493 41.493 40.922 0.571 RESID 101 (L): H 8.119 8.119 7.654 0.465 RESID 102 (D): N 120.478 120.478 120.335 0.143 RESID 102 (D): HA 4.367 4.367 4.329 0.038 RESID 102 (D): CA 57.352 57.352 57.765 -0.413 RESID 102 (D): CB 39.722 39.722 40.652 -0.930 RESID 102 (D): H 8.679 8.679 8.168 0.511 RESID 103 (K): N 120.165 120.165 117.985 2.180 RESID 103 (K): HA 4.164 4.164 4.161 0.003 RESID 103 (K): CA 58.364 58.364 58.659 -0.295 RESID 103 (K): CB 31.532 31.532 32.413 -0.881 RESID 103 (K): H 8.207 8.207 7.835 0.372 RESID 104 (I): N 119.852 119.852 118.114 1.738 RESID 104 (I): HA 3.810 3.810 4.055 -0.245 RESID 104 (I): CA 64.608 64.608 63.697 0.911 RESID 104 (I): CB 37.434 37.434 38.676 -1.242 RESID 104 (I): H 8.163 8.163 7.583 0.580 RESID 105 (E): N 121.415 121.415 121.656 -0.241 RESID 105 (E): HA 4.035 4.035 3.945 0.090 RESID 105 (E): CA 59.634 59.634 59.839 -0.205 RESID 105 (E): CB 32.756 32.756 29.611 3.145 RESID 105 (E): H 8.001 8.001 8.597 -0.596 RESID 106 (E): N 119.228 119.228 118.513 0.715 RESID 106 (E): HA 4.090 4.090 4.065 0.025 RESID 106 (E): CA 59.267 59.267 59.345 -0.078 RESID 106 (E): CB 29.597 29.597 29.680 -0.083 RESID 106 (E): H 8.031 8.031 8.266 -0.235 RESID 107 (E): N 118.915 118.915 119.340 -0.425 RESID 107 (E): HA 4.073 4.073 4.111 -0.038 RESID 107 (E): CA 59.341 59.341 59.117 0.224 RESID 107 (E): CB 29.870 29.870 29.671 0.200 RESID 107 (E): H 8.016 8.016 7.553 0.463 RESID 108 (Q): N 118.290 118.290 119.286 -0.996 RESID 108 (Q): HA 4.147 4.147 4.038 0.109 RESID 108 (Q): CA 58.407 58.407 58.964 -0.557 RESID 108 (Q): CB 28.845 28.845 28.608 0.236 RESID 108 (Q): H 8.252 8.252 7.615 0.637 RESID 109 (N): N 118.290 118.290 117.683 0.607 RESID 109 (N): HA 4.617 4.617 4.516 0.101 RESID 109 (N): CA 54.882 54.882 56.005 -1.123 RESID 109 (N): CB 38.525 38.525 38.471 0.054 RESID 109 (N): H 8.252 8.252 8.022 0.230 RESID 110 (K): N 120.478 120.478 119.551 0.927 RESID 110 (K): HA 4.230 4.230 4.235 -0.005 RESID 110 (K): CA 58.311 58.311 58.396 -0.085 RESID 110 (K): CB 32.691 32.691 32.289 0.402 RESID 110 (K): H 8.031 8.031 7.434 0.597 RESID 111 (S): N 114.540 114.540 115.519 -0.979 RESID 111 (S): HA 4.368 4.368 4.361 0.007 RESID 111 (S): CA 59.764 59.764 61.038 -1.274 RESID 111 (S): CB 63.442 63.442 63.265 0.177 RESID 111 (S): H 8.031 8.031 7.952 0.079 RESID 112 (K): N 122.040 122.040 121.692 0.348 RESID 112 (K): HA 4.245 4.245 4.036 0.209 RESID 112 (K): CA 57.329 57.329 59.150 -1.821 RESID 112 (K): CB 32.775 32.775 32.411 0.364 RESID 112 (K): H 7.957 7.957 7.903 0.054 RESID 113 (K): N 120.790 120.790 116.959 3.831 RESID 113 (K): HA 4.150 4.150 4.121 0.029 RESID 113 (K): CA 59.134 59.134 58.570 0.564 RESID 113 (K): CB 32.766 32.766 32.123 0.643 RESID 113 (K): H 8.016 8.016 7.698 0.318 RESID 114 (K): N 121.728 121.728 118.292 3.436 RESID 114 (K): HA 4.263 4.263 4.207 0.056 RESID 114 (K): CA 57.185 57.185 57.689 -0.504 RESID 114 (K): CB 32.857 32.857 32.693 0.164 RESID 114 (K): H 8.119 8.119 7.613 0.506 RESID 115 (A): N 124.228 124.228 120.005 4.223 RESID 115 (A): HA 4.268 4.268 4.590 -0.322 RESID 115 (A): CA 53.035 53.035 52.328 0.707 RESID 115 (A): CB 19.038 19.038 17.954 1.084 RESID 115 (A): H 8.178 8.178 7.282 0.896 RESID 116 (Q): N 119.228 119.228 117.768 1.460 RESID 116 (Q): HA 4.248 4.248 4.446 -0.198 RESID 116 (Q): CA 56.549 56.549 56.088 0.461 RESID 116 (Q): H 8.237 8.237 7.791 0.446 RESID 117 (Q): N 120.478 120.478 119.560 0.918 RESID 117 (Q): HA 4.269 4.269 4.284 -0.015 RESID 117 (Q): CA 56.324 56.324 57.747 -1.423 RESID 117 (Q): CB 29.606 29.606 29.211 0.395 RESID 117 (Q): H 8.266 8.266 8.324 -0.058 RESID 118 (A): N 124.852 124.852 122.635 2.217 RESID 118 (A): HA 4.276 4.276 4.250 0.026 RESID 118 (A): CA 52.837 52.837 53.464 -0.627 RESID 118 (A): CB 19.062 19.062 18.501 0.561 RESID 118 (A): H 8.266 8.266 8.344 -0.078 RESID 119 (A): N 122.978 122.978 122.213 0.765 RESID 119 (A): HA 4.294 4.294 4.377 -0.083 RESID 119 (A): CA 52.637 52.637 52.202 0.435 RESID 119 (A): CB 19.201 19.201 17.022 2.179 RESID 119 (A): H 8.163 8.163 8.320 -0.157 RESID 120 (A): N 122.665 122.665 122.099 0.566 RESID 120 (A): HA 4.277 4.277 4.422 -0.145 RESID 120 (A): CA 52.736 52.736 52.355 0.381 RESID 120 (A): CB 19.167 19.167 19.727 -0.560 RESID 120 (A): H 8.163 8.163 7.576 0.587 RESID 121 (D): N 119.228 119.228 120.293 -1.065 RESID 121 (D): HA 4.682 4.682 4.683 -0.001 RESID 121 (D): CA 54.264 54.264 55.166 -0.902 RESID 121 (D): CB 41.128 41.128 41.359 -0.231 RESID 121 (D): H 8.252 8.252 8.579 -0.327 RESID 122 (T): N 113.602 113.602 114.476 -0.874 RESID 122 (T): HA 4.358 4.358 4.386 -0.028 RESID 122 (T): CA 61.971 61.971 61.829 0.142 RESID 122 (T): CB 69.586 69.586 69.905 -0.319 RESID 122 (T): H 8.075 8.075 7.737 0.338 RESID 123 (G): N 110.478 110.478 111.196 -0.718 RESID 123 (G): CA 45.603 45.603 44.415 1.188 RESID 123 (G): H 8.414 8.414 8.483 -0.069 RESID 124 (N): N 118.602 118.602 115.795 2.807 RESID 124 (N): HA 4.608 4.608 4.667 -0.059 RESID 124 (N): CA 54.733 54.733 52.462 2.271 RESID 124 (N): CB 38.538 38.538 39.700 -1.162 RESID 124 (N): H 8.266 8.266 8.280 -0.014 RESID 125 (N): N 119.228 119.228 118.660 0.568 RESID 125 (N): HA 4.724 4.724 4.935 -0.211 RESID 125 (N): CA 53.453 53.453 53.058 0.395 RESID 125 (N): CB 38.813 38.813 39.230 -0.417 RESID 125 (N): H 8.443 8.443 8.653 -0.210 RESID 126 (S): N 115.790 115.790 119.247 -3.457 RESID 126 (S): HA 4.388 4.388 4.598 -0.210 RESID 126 (S): CA 58.851 58.851 57.693 1.158 RESID 126 (S): CB 63.926 63.926 64.097 -0.171 RESID 126 (S): H 8.266 8.266 8.362 -0.096 RESID 127 (Q): N 121.728 121.728 121.268 0.460 RESID 127 (Q): HA 4.323 4.323 4.377 -0.054 RESID 127 (Q): CA 56.223 56.223 55.586 0.637 RESID 127 (Q): CB 29.168 29.168 29.265 -0.097 RESID 127 (Q): H 8.355 8.355 8.346 0.009 RESID 128 (V): N 119.852 119.852 121.647 -1.795 RESID 128 (V): HA 4.109 4.109 4.099 0.010 RESID 128 (V): CA 62.665 62.665 62.522 0.143 RESID 128 (V): CB 32.769 32.769 32.636 0.133 RESID 128 (V): H 7.986 7.986 8.413 -0.427 RESID 129 (S): N 117.978 117.978 121.173 -3.195 RESID 129 (S): HA 4.136 4.136 4.670 -0.534 RESID 129 (S): CA 58.404 58.404 57.586 0.818 RESID 129 (S): CB 63.755 63.755 64.156 -0.401 RESID 129 (S): H 8.252 8.252 8.451 -0.199 RESID 130 (Q): N 121.728 121.728 120.314 1.414 RESID 130 (Q): HA 4.355 4.355 4.481 -0.126 RESID 130 (Q): CA 56.150 56.150 55.183 0.967 RESID 130 (Q): CB 29.373 29.373 29.484 -0.111 RESID 130 (Q): H 8.355 8.355 8.323 0.032 RESID 131 (N): N 118.290 118.290 117.793 0.497 RESID 131 (N): HA 4.632 4.632 5.072 -0.440 RESID 131 (N): CA 53.568 53.568 52.846 0.723 RESID 131 (N): H 8.252 8.252 8.510 -0.258 N HA C CA CB H RESID 4 (R): 0.807 -0.035 ----- 0.143 0.638 0.272 RESID 5 (A): -5.504 -0.244 ----- 0.844 1.274 -0.310 RESID 6 (S): -2.779 -0.027 ----- -0.023 -1.191 0.508 RESID 7 (V): 2.042 -0.338 ----- 1.566 -0.046 0.049 RESID 8 (L): -2.055 0.217 ----- -0.650 0.531 -0.145 RESID 9 (S): -0.896 0.053 ----- -0.313 -0.091 0.242 RESID 10 (G): 0.703 ----- ----- 0.688 ----- 0.272 RESID 11 (G): 1.329 ----- ----- 0.229 ----- 0.998 RESID 12 (E): -2.127 -0.091 ----- 0.526 1.840 0.163 RESID 13 (L): -0.470 0.041 ----- -0.352 -0.953 0.049 RESID 14 (D): -3.235 0.032 ----- -0.730 0.732 -0.317 RESID 15 (K): -4.586 -0.068 ----- -0.819 0.176 -0.440 RESID 16 (W): 0.514 -0.124 ----- -0.263 1.518 0.460 RESID 17 (E): 11.222 0.342 ----- -2.050 0.207 -0.741 RESID 18 (K): -2.484 0.328 ----- -2.098 0.670 0.142 RESID 19 (I): 4.111 -0.248 ----- 0.027 0.363 -0.459 RESID 20 (R): 0.899 0.096 ----- 1.199 0.168 0.340 RESID 21 (L): 0.414 -0.191 ----- 1.472 -0.349 -0.088 RESID 22 (R): 4.002 0.286 ----- -0.965 -1.127 1.404 RESID 23 (P): ----- -0.078 ----- -0.761 -0.775 ----- RESID 24 (G): 6.512 ----- ----- 0.331 ----- 0.816 RESID 25 (G): 0.354 ----- ----- 0.186 ----- 0.614 RESID 26 (K): -1.036 -0.086 ----- 0.654 0.375 0.483 RESID 27 (K): -3.867 0.233 ----- 0.272 1.614 -0.019 RESID 28 (Q): 1.194 0.594 ----- -1.586 4.117 0.105 RESID 29 (Y): -0.852 -0.671 ----- 0.903 -1.717 -0.603 RESID 30 (K): -2.097 0.359 ----- -0.901 2.441 1.426 RESID 31 (L): 4.789 0.036 ----- 0.788 -1.113 1.028 RESID 32 (K): -3.359 0.229 ----- -0.436 -0.318 -0.218 RESID 33 (H): 2.521 -0.086 ----- 3.160 2.376 0.306 RESID 34 (I): -1.005 -0.120 ----- -0.805 -0.692 0.385 RESID 35 (V): 2.790 -0.254 ----- 1.276 0.899 -0.874 RESID 36 (W): -2.770 0.032 ----- 0.065 -0.869 0.375 RESID 37 (A): 1.243 -0.295 ----- 0.278 -0.963 0.225 RESID 38 (S): -2.812 -0.184 ----- 1.741 -0.127 0.849 RESID 39 (R): -0.389 0.048 ----- -0.186 -0.231 -0.258 RESID 40 (E): 1.736 -0.127 ----- 0.187 0.557 0.878 RESID 41 (L): -3.734 -0.205 ----- 0.409 -1.867 0.156 RESID 42 (E): -0.907 0.129 ----- 0.409 0.384 -0.030 RESID 43 (R): 0.562 0.014 ----- 0.689 -0.182 0.213 RESID 44 (F): -1.026 -0.042 ----- 0.772 1.203 -0.024 RESID 45 (A): -0.636 0.060 ----- 0.163 -0.905 0.219 RESID 46 (V): 0.175 -0.122 ----- 0.681 0.810 0.121 RESID 47 (N): -1.520 -0.110 ----- -1.212 0.960 -0.445 RESID 48 (P): ----- -0.190 ----- -0.362 -0.125 ----- RESID 49 (G): 0.682 ----- ----- 0.287 ----- -0.020 RESID 50 (L): 0.457 -0.023 ----- 1.191 -0.276 0.245 RESID 51 (L): -6.246 0.081 ----- -0.874 0.324 -0.268 RESID 52 (E): 0.658 -0.260 ----- 3.164 1.937 -0.101 RESID 53 (T): 11.874 -0.106 ----- -1.331 1.657 -0.286 RESID 54 (S): -1.520 -0.199 ----- 1.983 -0.426 0.356 RESID 55 (E): 1.615 -0.281 ----- 0.984 -0.636 0.402 RESID 56 (G): 1.715 ----- ----- 0.475 ----- 0.215 RESID 57 (C): -1.678 -0.136 ----- 1.644 21.002 -0.026 RESID 58 (R): -0.323 -0.109 ----- -0.007 -0.541 0.828 RESID 59 (Q): 1.139 -0.016 ----- 0.184 -0.357 0.449 RESID 60 (I): 0.224 -0.102 ----- 0.448 -0.129 -0.144 RESID 61 (L): -0.642 -0.234 ----- 1.094 -0.616 -0.130 RESID 62 (G): -3.036 ----- ----- 0.173 ----- -0.166 RESID 63 (Q): 0.860 -0.162 ----- 0.811 0.121 0.116 RESID 64 (L): -2.668 0.159 ----- -0.284 2.150 0.762 RESID 65 (Q): -1.011 -0.052 ----- 0.593 -1.030 -0.323 RESID 66 (P): ----- 0.058 ----- 1.202 0.053 ----- RESID 67 (S): -1.621 0.158 ----- -0.209 0.965 0.224 RESID 68 (L): -0.433 -0.017 ----- 0.046 0.441 -0.353 RESID 69 (Q): -2.571 -0.020 ----- 0.094 -0.615 -0.315 RESID 70 (T): -2.197 -0.075 ----- 0.241 -0.523 -0.240 RESID 71 (G): -1.025 ----- ----- 1.390 ----- 0.287 RESID 72 (S): -0.040 -0.105 ----- 0.248 -0.384 -0.017 RESID 73 (E): 4.331 -0.017 ----- 0.018 0.075 0.145 RESID 74 (E): 0.293 -0.215 ----- 1.140 -0.477 0.873 RESID 75 (L): 0.827 0.084 ----- 0.077 -0.802 0.195 RESID 76 (R): -0.100 -0.110 ----- -0.301 -1.237 -0.487 RESID 77 (S): -1.841 0.079 ----- -0.027 -0.011 0.657 RESID 78 (L): 2.679 0.082 ----- 0.903 0.720 0.421 RESID 79 (Y): 0.201 -0.433 ----- 1.130 0.828 0.665 RESID 80 (N): -0.846 -0.229 ----- -0.296 -0.035 0.924 RESID 81 (T): -3.105 -0.293 ----- -0.291 0.068 -0.051 RESID 82 (I): 1.218 -0.198 ----- -0.390 -1.101 -0.684 RESID 83 (A): 1.450 -0.117 ----- 0.772 -0.272 1.493 RESID 84 (V): -1.894 -0.209 ----- 0.867 -0.586 -0.271 RESID 85 (L): 1.372 -0.062 ----- 0.571 0.480 0.153 RESID 86 (Y): -1.623 -0.147 ----- 1.069 0.436 1.292 RESID 87 (C): -0.946 -0.055 ----- 2.340 20.557 -0.910 RESID 88 (V): 0.150 -0.108 ----- 0.921 0.209 1.057 RESID 89 (H): 2.881 0.431 ----- -0.272 -0.317 0.903 RESID 90 (Q): -0.703 0.193 ----- -1.848 0.557 0.076 RESID 91 (R): -0.791 -0.380 ----- 1.113 -5.206 0.033 RESID 92 (I): -0.759 -0.254 ----- -0.151 -2.161 -0.025 RESID 93 (D): 3.606 -0.461 ----- 1.942 -0.356 -0.044 RESID 94 (V): 1.207 0.698 ----- -3.331 2.878 -0.071 RESID 95 (K): 0.603 -0.065 ----- 1.599 1.345 0.996 RESID 96 (D): -2.731 0.521 ----- -0.856 1.764 -0.238 RESID 97 (T): -6.009 -0.336 ----- -0.419 1.474 -1.257 RESID 98 (K): -1.431 -0.053 ----- 0.281 0.008 -0.127 RESID 99 (E): -0.209 0.091 ----- 0.249 0.905 -0.243 RESID 100 (A): -1.970 0.266 ----- 0.580 1.297 -0.420 RESID 101 (L): -1.615 -0.014 ----- 0.312 0.571 0.465 RESID 102 (D): 0.143 0.038 ----- -0.413 -0.930 0.511 RESID 103 (K): 2.180 0.003 ----- -0.295 -0.881 0.372 RESID 104 (I): 1.738 -0.245 ----- 0.911 -1.242 0.580 RESID 105 (E): -0.241 0.090 ----- -0.205 3.145 -0.596 RESID 106 (E): 0.715 0.025 ----- -0.078 -0.083 -0.235 RESID 107 (E): -0.425 -0.038 ----- 0.224 0.200 0.463 RESID 108 (Q): -0.996 0.109 ----- -0.557 0.236 0.637 RESID 109 (N): 0.607 0.101 ----- -1.123 0.054 0.230 RESID 110 (K): 0.927 -0.005 ----- -0.085 0.402 0.597 RESID 111 (S): -0.979 0.007 ----- -1.274 0.177 0.079 RESID 112 (K): 0.348 0.209 ----- -1.821 0.364 0.054 RESID 113 (K): 3.831 0.029 ----- 0.564 0.643 0.318 RESID 114 (K): 3.436 0.056 ----- -0.504 0.164 0.506 RESID 115 (A): 4.223 -0.322 ----- 0.707 1.084 0.896 RESID 116 (Q): 1.460 -0.198 ----- 0.461 ----- 0.446 RESID 117 (Q): 0.918 -0.015 ----- -1.423 0.395 -0.058 RESID 118 (A): 2.217 0.026 ----- -0.627 0.561 -0.078 RESID 119 (A): 0.765 -0.083 ----- 0.435 2.179 -0.157 RESID 120 (A): 0.566 -0.145 ----- 0.381 -0.560 0.587 RESID 121 (D): -1.065 -0.001 ----- -0.902 -0.231 -0.327 RESID 122 (T): -0.874 -0.028 ----- 0.142 -0.319 0.338 RESID 123 (G): -0.718 ----- ----- 1.188 ----- -0.069 RESID 124 (N): 2.807 -0.059 ----- 2.271 -1.162 -0.014 RESID 125 (N): 0.568 -0.211 ----- 0.395 -0.417 -0.210 RESID 126 (S): -3.457 -0.210 ----- 1.158 -0.171 -0.096 RESID 127 (Q): 0.460 -0.054 ----- 0.637 -0.097 0.009 RESID 128 (V): -1.795 0.010 ----- 0.143 0.133 -0.427 RESID 129 (S): -3.195 -0.534 ----- 0.818 -0.401 -0.199 RESID 130 (Q): 1.414 -0.126 ----- 0.967 -0.111 0.032 RESID 131 (N): 0.497 -0.440 ----- 0.723 ----- -0.258 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 126 Average Difference: -0.032 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 138 Average Difference: 0.019 +/- 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: 1.011 ppm Count: 129 Average Difference: -0.227 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 2.940 ppm Count: 118 Average Difference: -0.480 +/- 2.913 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 126 Average Difference: -0.151 +/- 0.493 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 125.004 -1.162 RESID 3 (A): HA 4.328 4.328 4.534 -0.206 RESID 3 (A): CA 52.537 52.537 51.061 1.476 RESID 3 (A): CB 17.251 17.251 18.460 -1.210 RESID 3 (A): H 8.183 8.183 8.318 -0.135 RESID 4 (R): N 120.165 120.165 121.589 -1.424 RESID 4 (R): HA 4.256 4.256 3.912 0.344 RESID 4 (R): CA 55.965 55.965 56.099 -0.134 RESID 4 (R): CB 30.961 30.961 29.110 1.851 RESID 4 (R): H 8.429 8.429 8.421 0.008 RESID 5 (A): N 125.165 125.165 121.627 3.538 RESID 5 (A): HA 4.282 4.282 4.044 0.238 RESID 5 (A): CA 52.371 52.371 52.358 0.013 RESID 5 (A): CB 19.672 19.672 19.026 0.646 RESID 5 (A): H 8.370 8.370 8.113 0.257 RESID 6 (S): N 114.540 114.540 113.140 1.400 RESID 6 (S): HA 4.479 4.479 4.152 0.327 RESID 6 (S): CA 57.804 57.804 58.980 -1.176 RESID 6 (S): CB 64.034 64.034 63.297 0.737 RESID 6 (S): H 8.134 8.134 8.290 -0.156 RESID 7 (V): N 121.415 121.415 120.359 1.056 RESID 7 (V): HA 3.617 3.617 4.069 -0.452 RESID 7 (V): CA 65.711 65.711 63.257 2.454 RESID 7 (V): CB 31.936 31.936 32.433 -0.497 RESID 7 (V): H 8.119 8.119 8.156 -0.037 RESID 8 (L): N 115.478 115.478 119.334 -3.856 RESID 8 (L): HA 4.932 4.932 4.686 0.246 RESID 8 (L): CA 52.507 52.507 53.769 -1.262 RESID 8 (L): CB 44.303 44.303 43.615 0.688 RESID 8 (L): H 7.382 7.382 7.900 -0.518 RESID 9 (S): N 118.290 118.290 117.355 0.935 RESID 9 (S): HA 4.606 4.606 4.640 -0.034 RESID 9 (S): CA 57.197 57.197 57.127 0.070 RESID 9 (S): CB 65.426 65.426 64.976 0.450 RESID 9 (S): H 9.166 9.166 8.680 0.486 RESID 10 (G): N 109.228 109.228 108.919 0.309 RESID 10 (G): CA 47.674 47.674 47.048 0.626 RESID 10 (G): H 8.959 8.959 8.662 0.297 RESID 11 (G): N 111.102 111.102 109.853 1.249 RESID 11 (G): CA 46.661 46.661 46.462 0.199 RESID 11 (G): H 8.782 8.782 7.815 0.967 RESID 12 (E): N 120.165 120.165 122.211 -2.046 RESID 12 (E): HA 3.950 3.950 4.025 -0.075 RESID 12 (E): CA 59.096 59.096 58.628 0.468 RESID 12 (E): CB 31.290 31.290 29.522 1.768 RESID 12 (E): H 7.751 7.751 7.508 0.243 RESID 13 (L): N 121.415 121.415 121.568 -0.153 RESID 13 (L): HA 4.108 4.108 3.993 0.115 RESID 13 (L): CA 58.062 58.062 58.411 -0.349 RESID 13 (L): CB 40.936 40.936 41.809 -0.873 RESID 13 (L): H 8.340 8.340 8.467 -0.127 RESID 14 (D): N 116.415 116.415 119.208 -2.793 RESID 14 (D): HA 4.393 4.393 4.325 0.068 RESID 14 (D): CA 57.136 57.136 57.765 -0.629 RESID 14 (D): CB 41.086 41.086 40.271 0.815 RESID 14 (D): H 7.574 7.574 7.842 -0.268 RESID 15 (K): N 115.478 115.478 120.432 -4.954 RESID 15 (K): HA 4.046 4.046 4.065 -0.019 RESID 15 (K): CA 58.402 58.402 59.985 -1.583 RESID 15 (K): CB 32.359 32.359 32.444 -0.085 RESID 15 (K): H 7.117 7.117 7.387 -0.270 RESID 16 (W): N 121.693 121.693 121.167 0.526 RESID 16 (W): HA 4.025 4.025 4.130 -0.105 RESID 16 (W): CA 60.286 60.286 60.557 -0.271 RESID 16 (W): CB 31.113 31.113 29.587 1.526 RESID 16 (W): H 8.646 8.646 8.552 0.094 RESID 17 (E): N 127.710 127.710 116.821 10.889 RESID 17 (E): HA 4.691 4.691 4.326 0.365 RESID 17 (E): CA 56.769 56.769 58.868 -2.099 RESID 17 (E): CB 29.745 29.745 29.581 0.164 RESID 17 (E): H 7.571 7.571 8.183 -0.612 RESID 18 (K): N 115.790 115.790 118.442 -2.652 RESID 18 (K): HA 4.497 4.497 4.135 0.362 RESID 18 (K): CA 55.569 55.569 57.794 -2.225 RESID 18 (K): CB 33.939 33.939 32.908 1.031 RESID 18 (K): H 7.456 7.456 7.244 0.212 RESID 19 (I): N 124.228 124.228 120.241 3.987 RESID 19 (I): HA 3.557 3.557 3.924 -0.367 RESID 19 (I): CA 63.120 63.120 63.500 -0.380 RESID 19 (I): CB 38.182 38.182 37.642 0.539 RESID 19 (I): H 7.633 7.633 8.027 -0.394 RESID 20 (R): N 125.790 125.790 124.483 1.307 RESID 20 (R): HA 4.428 4.428 4.420 0.008 RESID 20 (R): CA 56.495 56.495 54.604 1.891 RESID 20 (R): CB 31.537 31.537 31.718 -0.181 RESID 20 (R): H 8.031 8.031 8.582 -0.551 RESID 21 (L): N 120.165 120.165 120.100 0.065 RESID 21 (L): HA 3.446 3.446 3.747 -0.301 RESID 21 (L): CA 58.235 58.235 56.761 1.474 RESID 21 (L): CB 41.535 41.535 42.139 -0.604 RESID 21 (L): H 7.810 7.810 7.969 -0.159 RESID 22 (R): N 119.540 119.540 115.639 3.901 RESID 22 (R): HA 4.845 4.845 4.693 0.152 RESID 22 (R): CA 52.844 52.844 53.245 -0.401 RESID 22 (R): CB 31.617 31.617 32.587 -0.971 RESID 22 (R): H 8.974 8.974 7.493 1.481 RESID 23 (P): HA 4.360 4.360 4.653 -0.293 RESID 23 (P): CA 63.436 63.436 64.294 -0.858 RESID 23 (P): CB 31.565 31.565 32.231 -0.666 RESID 24 (G): N 112.665 112.665 105.820 6.845 RESID 24 (G): CA 45.805 45.805 44.598 1.207 RESID 24 (G): H 9.138 9.138 8.066 1.072 RESID 25 (G): N 107.978 107.978 107.900 0.078 RESID 25 (G): CA 44.572 44.572 43.986 0.586 RESID 25 (G): H 8.134 8.134 7.230 0.904 RESID 26 (K): N 117.665 117.665 117.963 -0.298 RESID 26 (K): HA 4.264 4.264 4.344 -0.080 RESID 26 (K): CA 56.853 56.853 56.248 0.605 RESID 26 (K): CB 34.056 34.056 33.776 0.280 RESID 26 (K): H 8.665 8.665 8.300 0.365 RESID 27 (K): N 117.925 117.925 122.349 -4.424 RESID 27 (K): HA 4.311 4.311 4.099 0.212 RESID 27 (K): CA 57.211 57.211 56.830 0.381 RESID 27 (K): CB 33.878 33.878 32.435 1.443 RESID 27 (K): H 7.817 7.817 7.974 -0.157 RESID 28 (Q): N 122.978 122.978 122.390 0.588 RESID 28 (Q): HA 4.816 4.816 4.186 0.630 RESID 28 (Q): CA 54.473 54.473 55.473 -1.000 RESID 28 (Q): CB 34.054 34.054 29.998 4.056 RESID 28 (Q): H 8.458 8.458 8.315 0.143 RESID 29 (Y): N 119.540 119.540 119.643 -0.103 RESID 29 (Y): HA 3.732 3.732 4.388 -0.656 RESID 29 (Y): CA 61.010 61.010 60.050 0.959 RESID 29 (Y): CB 37.216 37.216 39.084 -1.869 RESID 29 (Y): H 7.824 7.824 8.391 -0.567 RESID 30 (K): N 117.978 117.978 120.015 -2.037 RESID 30 (K): HA 5.216 5.216 4.901 0.315 RESID 30 (K): CA 54.065 54.065 54.980 -0.915 RESID 30 (K): CB 38.588 38.588 36.601 1.987 RESID 30 (K): H 10.610 10.610 9.200 1.410 RESID 31 (L): N 128.602 128.602 123.703 4.899 RESID 31 (L): HA 4.181 4.181 4.108 0.073 RESID 31 (L): CA 59.234 59.234 58.682 0.552 RESID 31 (L): CB 41.002 41.002 42.009 -1.007 RESID 31 (L): H 9.991 9.991 8.956 1.035 RESID 32 (K): N 115.165 115.165 119.183 -4.018 RESID 32 (K): HA 4.145 4.145 3.989 0.156 RESID 32 (K): CA 59.097 59.097 59.019 0.078 RESID 32 (K): CB 31.559 31.559 31.525 0.034 RESID 32 (K): H 8.399 8.399 8.649 -0.250 RESID 33 (H): N 119.540 119.540 117.188 2.352 RESID 33 (H): HA 4.604 4.604 4.702 -0.098 RESID 33 (H): CA 62.891 62.891 59.633 3.258 RESID 33 (H): CB 32.784 32.784 30.613 2.171 RESID 33 (H): H 8.193 8.193 7.954 0.239 RESID 34 (I): N 119.540 119.540 120.834 -1.294 RESID 34 (I): HA 3.794 3.794 3.897 -0.103 RESID 34 (I): CA 63.848 63.848 64.706 -0.858 RESID 34 (I): CB 36.979 36.979 37.698 -0.719 RESID 34 (I): H 7.898 7.898 7.526 0.372 RESID 35 (V): N 122.040 122.040 119.420 2.620 RESID 35 (V): HA 3.612 3.612 3.714 -0.102 RESID 35 (V): CA 66.746 66.746 67.038 -0.292 RESID 35 (V): CB 32.142 32.142 31.792 0.350 RESID 35 (V): H 7.706 7.706 8.633 -0.927 RESID 36 (W): N 119.986 119.986 121.754 -1.768 RESID 36 (W): HA 4.233 4.233 4.206 0.027 RESID 36 (W): CA 62.110 62.110 61.773 0.338 RESID 36 (W): CB 28.412 28.412 29.550 -1.139 RESID 36 (W): H 8.452 8.452 7.775 0.677 RESID 37 (A): N 120.478 120.478 119.710 0.768 RESID 37 (A): HA 3.390 3.390 3.655 -0.265 RESID 37 (A): CA 55.113 55.113 55.114 -0.001 RESID 37 (A): CB 17.430 17.430 18.293 -0.863 RESID 37 (A): H 8.311 8.311 8.430 -0.119 RESID 38 (S): N 111.415 111.415 114.756 -3.341 RESID 38 (S): HA 3.906 3.906 4.027 -0.121 RESID 38 (S): CA 62.801 62.801 61.377 1.424 RESID 38 (S): CB 62.829 62.829 63.039 -0.211 RESID 38 (S): H 8.259 8.259 7.509 0.750 RESID 39 (R): N 119.852 119.852 121.578 -1.726 RESID 39 (R): HA 4.146 4.146 3.963 0.182 RESID 39 (R): CA 58.410 58.410 59.327 -0.917 RESID 39 (R): CB 30.008 30.008 30.186 -0.178 RESID 39 (R): H 7.559 7.559 7.630 -0.071 RESID 40 (E): N 121.102 121.102 118.665 2.437 RESID 40 (E): HA 3.787 3.787 3.817 -0.030 RESID 40 (E): CA 58.281 58.281 57.865 0.416 RESID 40 (E): CB 29.674 29.674 28.851 0.823 RESID 40 (E): H 8.222 8.222 7.761 0.461 RESID 41 (L): N 117.040 117.040 121.212 -4.172 RESID 41 (L): HA 3.953 3.953 4.056 -0.103 RESID 41 (L): CA 58.323 58.323 57.760 0.563 RESID 41 (L): CB 40.180 40.180 42.086 -1.906 RESID 41 (L): H 8.016 8.016 7.720 0.296 RESID 42 (E): N 117.352 117.352 118.382 -1.030 RESID 42 (E): HA 4.127 4.127 4.007 0.120 RESID 42 (E): CA 59.571 59.571 59.131 0.440 RESID 42 (E): CB 29.665 29.665 29.323 0.342 RESID 42 (E): H 7.559 7.559 8.000 -0.441 RESID 43 (R): N 119.540 119.540 118.997 0.543 RESID 43 (R): HA 4.042 4.042 4.036 0.006 RESID 43 (R): CA 58.490 58.490 58.267 0.223 RESID 43 (R): CB 29.665 29.665 30.109 -0.444 RESID 43 (R): H 7.647 7.647 7.277 0.370 RESID 44 (F): N 117.665 117.665 118.687 -1.022 RESID 44 (F): HA 4.614 4.614 4.649 -0.035 RESID 44 (F): CA 57.358 57.358 56.453 0.905 RESID 44 (F): CB 39.166 39.166 38.181 0.986 RESID 44 (F): H 7.529 7.529 7.664 -0.135 RESID 45 (A): N 118.915 118.915 120.053 -1.138 RESID 45 (A): HA 4.015 4.015 3.942 0.073 RESID 45 (A): CA 53.414 53.414 53.404 0.010 RESID 45 (A): CB 16.279 16.279 17.054 -0.775 RESID 45 (A): H 7.928 7.928 7.732 0.196 RESID 46 (V): N 119.540 119.540 118.899 0.641 RESID 46 (V): HA 4.095 4.095 4.174 -0.079 RESID 46 (V): CA 60.821 60.821 61.186 -0.365 RESID 46 (V): CB 33.366 33.366 32.833 0.533 RESID 46 (V): H 7.765 7.765 7.689 0.076 RESID 47 (N): N 125.790 125.790 127.240 -1.450 RESID 47 (N): HA 4.646 4.646 4.772 -0.126 RESID 47 (N): CA 50.997 50.997 52.433 -1.436 RESID 47 (N): CB 39.086 39.086 38.073 1.013 RESID 47 (N): H 8.399 8.399 8.916 -0.517 RESID 48 (P): HA 4.222 4.222 4.405 -0.183 RESID 48 (P): CA 64.314 64.314 64.706 -0.392 RESID 48 (P): CB 31.740 31.740 31.819 -0.079 RESID 49 (G): N 108.290 108.290 107.436 0.854 RESID 49 (G): CA 46.530 46.530 46.067 0.463 RESID 49 (G): H 8.620 8.620 8.354 0.266 RESID 50 (L): N 121.728 121.728 119.838 1.890 RESID 50 (L): HA 4.146 4.146 4.296 -0.150 RESID 50 (L): CA 57.241 57.241 56.178 1.063 RESID 50 (L): CB 41.563 41.563 42.092 -0.529 RESID 50 (L): H 7.765 7.765 7.370 0.395 RESID 51 (L): N 112.040 112.040 118.318 -6.278 RESID 51 (L): HA 4.238 4.238 4.245 -0.007 RESID 51 (L): CA 56.507 56.507 56.465 0.042 RESID 51 (L): CB 42.490 42.490 42.475 0.015 RESID 51 (L): H 7.412 7.412 7.463 -0.051 RESID 52 (E): N 114.540 114.540 113.959 0.581 RESID 52 (E): HA 4.055 4.055 4.315 -0.260 RESID 52 (E): CA 58.384 58.384 55.512 2.872 RESID 52 (E): CB 31.058 31.058 29.087 1.971 RESID 52 (E): H 7.500 7.500 7.491 0.009 RESID 53 (T): N 122.978 122.978 113.777 9.201 RESID 53 (T): HA 4.402 4.402 4.314 0.088 RESID 53 (T): CA 58.306 58.306 60.932 -2.626 RESID 53 (T): CB 73.222 73.222 70.595 2.627 RESID 53 (T): H 7.235 7.235 7.302 -0.067 RESID 54 (S): N 119.228 119.228 123.864 -4.636 RESID 54 (S): HA 4.043 4.043 4.234 -0.191 RESID 54 (S): CA 62.657 62.657 61.325 1.333 RESID 54 (S): CB 62.562 62.562 62.869 -0.307 RESID 54 (S): H 9.313 9.313 8.772 0.541 RESID 55 (E): N 121.233 121.233 120.857 0.376 RESID 55 (E): HA 4.069 4.069 4.422 -0.353 RESID 55 (E): CA 59.675 59.675 58.317 1.358 RESID 55 (E): CB 28.999 28.999 30.122 -1.123 RESID 55 (E): H 8.975 8.975 7.613 1.362 RESID 56 (G): N 110.790 110.790 108.271 2.519 RESID 56 (G): CA 47.866 47.866 46.910 0.957 RESID 56 (G): H 8.517 8.517 8.268 0.249 RESID 57 (C): N 118.602 118.602 119.893 -1.291 RESID 57 (C): HA 4.020 4.020 4.184 -0.164 RESID 57 (C): CA 64.602 64.602 63.172 1.430 RESID 57 (C): CB 47.795 47.795 27.711 20.084 RESID 57 (C): H 8.122 8.122 8.039 0.083 RESID 58 (R): N 119.540 119.540 119.644 -0.104 RESID 58 (R): HA 3.550 3.550 3.748 -0.198 RESID 58 (R): CA 59.707 59.707 59.630 0.077 RESID 58 (R): CB 29.449 29.449 29.895 -0.446 RESID 58 (R): H 8.488 8.488 7.854 0.634 RESID 59 (Q): N 119.852 119.852 117.643 2.209 RESID 59 (Q): HA 4.052 4.052 4.100 -0.048 RESID 59 (Q): CA 59.400 59.400 58.559 0.841 RESID 59 (Q): CB 28.234 28.234 28.604 -0.370 RESID 59 (Q): H 8.016 8.016 7.553 0.463 RESID 60 (I): N 120.790 120.790 119.681 1.109 RESID 60 (I): HA 3.611 3.611 3.755 -0.144 RESID 60 (I): CA 65.590 65.590 64.690 0.900 RESID 60 (I): CB 37.850 37.850 38.081 -0.231 RESID 60 (I): H 8.163 8.163 7.755 0.408 RESID 61 (L): N 118.915 118.915 119.707 -0.792 RESID 61 (L): HA 3.895 3.895 4.090 -0.195 RESID 61 (L): CA 58.654 58.654 57.969 0.685 RESID 61 (L): CB 40.776 40.776 40.884 -0.108 RESID 61 (L): H 8.370 8.370 7.730 0.640 RESID 62 (G): N 104.332 104.332 106.148 -1.816 RESID 62 (G): CA 47.184 47.184 46.907 0.277 RESID 62 (G): H 7.883 7.883 7.907 -0.024 RESID 63 (Q): N 119.852 119.852 119.461 0.391 RESID 63 (Q): HA 4.152 4.152 4.478 -0.326 RESID 63 (Q): CA 57.994 57.994 57.063 0.931 RESID 63 (Q): CB 29.199 29.199 29.334 -0.135 RESID 63 (Q): H 7.795 7.795 7.920 -0.125 RESID 64 (L): N 117.040 117.040 121.264 -4.224 RESID 64 (L): HA 4.281 4.281 3.951 0.330 RESID 64 (L): CA 56.101 56.101 57.148 -1.047 RESID 64 (L): CB 44.243 44.243 41.910 2.333 RESID 64 (L): H 8.252 8.252 7.838 0.414 RESID 65 (Q): N 118.915 118.915 119.474 -0.559 RESID 65 (Q): HA 3.779 3.779 3.831 -0.052 RESID 65 (Q): CA 61.547 61.547 61.118 0.429 RESID 65 (Q): CB 25.864 25.864 26.904 -1.040 RESID 65 (Q): H 8.104 8.104 8.484 -0.380 RESID 66 (P): HA 4.383 4.383 4.320 0.063 RESID 66 (P): CA 65.917 65.917 64.913 1.004 RESID 66 (P): CB 31.099 31.099 31.181 -0.082 RESID 67 (S): N 111.415 111.415 114.017 -2.602 RESID 67 (S): HA 4.493 4.493 4.311 0.182 RESID 67 (S): CA 59.696 59.696 60.683 -0.987 RESID 67 (S): CB 64.031 64.031 63.291 0.740 RESID 67 (S): H 7.824 7.824 7.414 0.410 RESID 68 (L): N 121.102 121.102 121.830 -0.728 RESID 68 (L): HA 3.816 3.816 3.813 0.003 RESID 68 (L): CA 57.948 57.948 58.014 -0.066 RESID 68 (L): CB 41.769 41.769 41.278 0.491 RESID 68 (L): H 7.647 7.647 7.988 -0.341 RESID 69 (Q): N 116.415 116.415 118.873 -2.458 RESID 69 (Q): HA 4.069 4.069 4.035 0.034 RESID 69 (Q): CA 58.470 58.470 58.322 0.148 RESID 69 (Q): CB 28.428 28.428 29.016 -0.588 RESID 69 (Q): H 8.060 8.060 8.218 -0.158 RESID 70 (T): N 106.728 106.728 112.469 -5.741 RESID 70 (T): HA 4.481 4.481 4.542 -0.061 RESID 70 (T): CA 61.291 61.291 61.267 0.025 RESID 70 (T): CB 69.415 69.415 69.501 -0.086 RESID 70 (T): H 7.515 7.515 7.664 -0.149 RESID 71 (G): N 109.540 109.540 109.953 -0.413 RESID 71 (G): CA 45.553 45.553 44.192 1.361 RESID 71 (G): H 7.692 7.692 7.480 0.212 RESID 72 (S): N 114.540 114.540 113.817 0.723 RESID 72 (S): HA 4.625 4.625 4.642 -0.017 RESID 72 (S): CA 57.319 57.319 57.432 -0.113 RESID 72 (S): CB 64.599 64.599 65.936 -1.337 RESID 72 (S): H 8.045 8.045 7.960 0.085 RESID 73 (E): N 124.228 124.228 121.530 2.698 RESID 73 (E): HA 4.087 4.087 4.010 0.077 RESID 73 (E): CA 59.380 59.380 60.829 -1.449 RESID 73 (E): CB 29.302 29.302 29.600 -0.298 RESID 73 (E): H 9.092 9.092 8.963 0.129 RESID 74 (E): N 120.165 120.165 118.525 1.640 RESID 74 (E): HA 4.289 4.289 4.263 0.026 RESID 74 (E): CA 60.228 60.228 58.927 1.301 RESID 74 (E): CB 29.462 29.462 29.569 -0.107 RESID 74 (E): H 8.665 8.665 8.444 0.221 RESID 75 (L): N 121.415 121.415 120.832 0.583 RESID 75 (L): HA 4.161 4.161 4.202 -0.041 RESID 75 (L): CA 57.953 57.953 58.116 -0.163 RESID 75 (L): CB 41.268 41.268 42.127 -0.859 RESID 75 (L): H 7.765 7.765 7.594 0.171 RESID 76 (R): N 119.228 119.228 119.778 -0.550 RESID 76 (R): HA 3.933 3.933 3.921 0.013 RESID 76 (R): CA 59.682 59.682 60.365 -0.683 RESID 76 (R): CB 29.197 29.197 30.032 -0.835 RESID 76 (R): H 7.868 7.868 8.585 -0.717 RESID 77 (S): N 114.228 114.228 115.503 -1.275 RESID 77 (S): HA 4.263 4.263 4.140 0.123 RESID 77 (S): CA 62.668 62.668 62.628 0.040 RESID 77 (S): CB 62.849 62.849 63.041 -0.192 RESID 77 (S): H 8.576 8.576 8.263 0.313 RESID 78 (L): N 125.790 125.790 123.258 2.532 RESID 78 (L): HA 4.421 4.421 4.308 0.113 RESID 78 (L): CA 58.962 58.962 58.087 0.875 RESID 78 (L): CB 42.043 42.043 41.280 0.763 RESID 78 (L): H 8.458 8.458 7.704 0.754 RESID 79 (Y): N 119.852 119.852 119.594 0.258 RESID 79 (Y): HA 3.661 3.661 4.001 -0.340 RESID 79 (Y): CA 62.802 62.802 62.186 0.616 RESID 79 (Y): CB 39.194 39.194 38.184 1.010 RESID 79 (Y): H 8.694 8.694 8.589 0.105 RESID 80 (N): N 117.040 117.040 117.747 -0.707 RESID 80 (N): HA 4.284 4.284 4.489 -0.205 RESID 80 (N): CA 55.787 55.787 56.654 -0.867 RESID 80 (N): CB 37.839 37.839 38.166 -0.327 RESID 80 (N): H 8.871 8.871 8.414 0.457 RESID 81 (T): N 115.790 115.790 118.767 -2.977 RESID 81 (T): HA 3.945 3.945 4.306 -0.361 RESID 81 (T): CA 67.855 67.855 67.576 0.279 RESID 81 (T): CB 69.140 69.140 69.141 -0.001 RESID 81 (T): H 8.119 8.119 8.236 -0.117 RESID 82 (I): N 121.102 121.102 121.135 -0.033 RESID 82 (I): HA 3.668 3.668 3.741 -0.073 RESID 82 (I): CA 64.520 64.520 65.631 -1.111 RESID 82 (I): CB 36.486 36.486 37.393 -0.907 RESID 82 (I): H 8.090 8.090 8.697 -0.607 RESID 83 (A): N 125.165 125.165 123.255 1.910 RESID 83 (A): HA 3.891 3.891 3.887 0.004 RESID 83 (A): CA 55.855 55.855 55.233 0.621 RESID 83 (A): CB 17.848 17.848 17.935 -0.087 RESID 83 (A): H 8.782 8.782 7.431 1.351 RESID 84 (V): N 117.665 117.665 119.258 -1.593 RESID 84 (V): HA 3.328 3.328 3.525 -0.197 RESID 84 (V): CA 67.465 67.465 66.358 1.107 RESID 84 (V): CB 30.695 30.695 31.279 -0.584 RESID 84 (V): H 7.795 7.795 7.625 0.170 RESID 85 (L): N 122.040 122.040 120.981 1.059 RESID 85 (L): HA 3.815 3.815 3.956 -0.141 RESID 85 (L): CA 58.310 58.310 58.527 -0.217 RESID 85 (L): CB 42.148 42.148 41.668 0.480 RESID 85 (L): H 8.163 8.163 8.350 -0.187 RESID 86 (Y): N 118.915 118.915 119.942 -1.027 RESID 86 (Y): HA 3.912 3.912 4.114 -0.202 RESID 86 (Y): CA 62.818 62.818 61.797 1.021 RESID 86 (Y): CB 38.287 38.287 38.194 0.093 RESID 86 (Y): H 9.062 9.062 8.198 0.864 RESID 87 (C): N 116.102 116.102 117.038 -0.936 RESID 87 (C): HA 3.794 3.794 4.087 -0.293 RESID 87 (C): CA 65.966 65.966 63.320 2.646 RESID 87 (C): CB 46.557 46.557 26.293 20.264 RESID 87 (C): H 7.515 7.515 8.346 -0.831 RESID 88 (V): N 119.978 119.978 121.180 -1.202 RESID 88 (V): HA 3.878 3.878 3.869 0.009 RESID 88 (V): CA 66.446 66.446 65.549 0.897 RESID 88 (V): CB 31.496 31.496 31.347 0.149 RESID 88 (V): H 8.448 8.448 7.735 0.713 RESID 89 (H): N 118.915 118.915 117.048 1.867 RESID 89 (H): HA 4.875 4.875 4.584 0.291 RESID 89 (H): CA 57.120 57.120 57.952 -0.832 RESID 89 (H): CB 29.083 29.083 29.426 -0.343 RESID 89 (H): H 8.797 8.797 7.982 0.815 RESID 90 (Q): N 116.728 116.728 117.830 -1.102 RESID 90 (Q): HA 4.385 4.385 4.043 0.342 RESID 90 (Q): CA 55.289 55.289 57.821 -2.532 RESID 90 (Q): CB 30.952 30.952 29.770 1.182 RESID 90 (Q): H 7.986 7.986 7.818 0.168 RESID 91 (R): N 115.165 115.165 113.648 1.517 RESID 91 (R): HA 4.013 4.013 4.374 -0.361 RESID 91 (R): CA 57.183 57.183 55.956 1.228 RESID 91 (R): CB 26.049 26.049 30.883 -4.834 RESID 91 (R): H 7.883 7.883 7.899 -0.016 RESID 92 (I): N 120.087 120.087 124.438 -4.351 RESID 92 (I): HA 3.985 3.985 3.998 -0.013 RESID 92 (I): CA 60.656 60.656 62.512 -1.856 RESID 92 (I): CB 38.930 38.930 38.319 0.612 RESID 92 (I): H 8.335 8.335 7.959 0.376 RESID 93 (D): N 129.228 129.228 126.640 2.588 RESID 93 (D): HA 4.485 4.485 4.787 -0.302 RESID 93 (D): CA 55.043 55.043 52.913 2.130 RESID 93 (D): CB 40.396 40.396 40.142 0.253 RESID 93 (D): H 8.620 8.620 8.391 0.229 RESID 94 (V): N 115.790 115.790 115.126 0.664 RESID 94 (V): HA 4.633 4.633 3.909 0.724 RESID 94 (V): CA 59.120 59.120 62.822 -3.702 RESID 94 (V): CB 35.512 35.512 32.198 3.314 RESID 94 (V): H 7.751 7.751 7.397 0.354 RESID 95 (K): N 118.915 118.915 119.097 -0.182 RESID 95 (K): HA 4.393 4.393 4.297 0.096 RESID 95 (K): CA 56.671 56.671 58.039 -1.368 RESID 95 (K): CB 34.008 34.008 33.265 0.743 RESID 95 (K): H 9.239 9.239 8.805 0.435 RESID 96 (D): N 112.040 112.040 113.237 -1.197 RESID 96 (D): HA 5.562 5.562 5.268 0.294 RESID 96 (D): CA 52.829 52.829 52.598 0.231 RESID 96 (D): CB 44.604 44.604 43.028 1.577 RESID 96 (D): H 7.412 7.412 7.698 -0.286 RESID 97 (T): N 109.540 109.540 113.851 -4.311 RESID 97 (T): HA 3.661 3.661 3.996 -0.335 RESID 97 (T): CA 65.947 65.947 66.648 -0.701 RESID 97 (T): CB 70.285 70.285 68.932 1.353 RESID 97 (T): H 7.250 7.250 8.277 -1.027 RESID 98 (K): N 121.102 121.102 123.049 -1.947 RESID 98 (K): HA 3.945 3.945 3.971 -0.026 RESID 98 (K): CA 59.628 59.628 60.084 -0.456 RESID 98 (K): CB 31.927 31.927 32.076 -0.149 RESID 98 (K): H 7.868 7.868 8.093 -0.225 RESID 99 (E): N 119.228 119.228 118.755 0.473 RESID 99 (E): HA 4.077 4.077 4.007 0.070 RESID 99 (E): CA 59.795 59.795 59.683 0.112 RESID 99 (E): CB 30.246 30.246 29.414 0.832 RESID 99 (E): H 8.384 8.384 8.826 -0.442 RESID 100 (A): N 118.915 118.915 121.564 -2.649 RESID 100 (A): HA 4.386 4.386 4.162 0.224 RESID 100 (A): CA 55.396 55.396 54.860 0.536 RESID 100 (A): CB 19.759 19.759 18.592 1.167 RESID 100 (A): H 7.382 7.382 7.595 -0.213 RESID 101 (L): N 117.978 117.978 119.429 -1.451 RESID 101 (L): HA 4.020 4.020 4.092 -0.072 RESID 101 (L): CA 57.975 57.975 57.657 0.318 RESID 101 (L): CB 41.493 41.493 41.024 0.469 RESID 101 (L): H 8.119 8.119 7.875 0.244 RESID 102 (D): N 120.478 120.478 120.180 0.298 RESID 102 (D): HA 4.367 4.367 4.355 0.012 RESID 102 (D): CA 57.352 57.352 57.587 -0.235 RESID 102 (D): CB 39.722 39.722 40.742 -1.020 RESID 102 (D): H 8.679 8.679 8.057 0.622 RESID 103 (K): N 120.165 120.165 119.743 0.422 RESID 103 (K): HA 4.164 4.164 4.069 0.095 RESID 103 (K): CA 58.364 58.364 59.595 -1.231 RESID 103 (K): CB 31.532 31.532 32.475 -0.943 RESID 103 (K): H 8.207 8.207 7.802 0.405 RESID 104 (I): N 119.852 119.852 119.334 0.518 RESID 104 (I): HA 3.810 3.810 3.783 0.027 RESID 104 (I): CA 64.608 64.608 64.997 -0.389 RESID 104 (I): CB 37.434 37.434 38.029 -0.595 RESID 104 (I): H 8.163 8.163 7.618 0.545 RESID 105 (E): N 121.415 121.415 121.032 0.383 RESID 105 (E): HA 4.035 4.035 3.991 0.044 RESID 105 (E): CA 59.634 59.634 59.327 0.307 RESID 105 (E): CB 32.756 32.756 29.113 3.643 RESID 105 (E): H 8.001 8.001 8.412 -0.411 RESID 106 (E): N 119.228 119.228 118.662 0.566 RESID 106 (E): HA 4.090 4.090 4.007 0.083 RESID 106 (E): CA 59.267 59.267 59.579 -0.312 RESID 106 (E): CB 29.597 29.597 29.337 0.260 RESID 106 (E): H 8.031 8.031 8.426 -0.395 RESID 107 (E): N 118.915 118.915 119.479 -0.564 RESID 107 (E): HA 4.073 4.073 4.029 0.044 RESID 107 (E): CA 59.341 59.341 59.148 0.193 RESID 107 (E): CB 29.870 29.870 29.705 0.165 RESID 107 (E): H 8.016 8.016 7.565 0.451 RESID 108 (Q): N 118.290 118.290 119.338 -1.048 RESID 108 (Q): HA 4.147 4.147 4.055 0.092 RESID 108 (Q): CA 58.407 58.407 59.204 -0.797 RESID 108 (Q): CB 28.845 28.845 28.720 0.125 RESID 108 (Q): H 8.252 8.252 7.886 0.366 RESID 109 (N): N 118.290 118.290 118.908 -0.618 RESID 109 (N): HA 4.617 4.617 4.391 0.226 RESID 109 (N): CA 54.882 54.882 56.750 -1.868 RESID 109 (N): CB 38.525 38.525 38.424 0.101 RESID 109 (N): H 8.252 8.252 8.192 0.060 RESID 110 (K): N 120.478 120.478 119.804 0.674 RESID 110 (K): HA 4.230 4.230 3.983 0.247 RESID 110 (K): CA 58.311 58.311 59.465 -1.154 RESID 110 (K): CB 32.691 32.691 32.486 0.205 RESID 110 (K): H 8.031 8.031 8.031 0.000 RESID 111 (S): N 114.540 114.540 115.365 -0.825 RESID 111 (S): HA 4.368 4.368 4.214 0.154 RESID 111 (S): CA 59.764 59.764 61.605 -1.841 RESID 111 (S): CB 63.442 63.442 63.097 0.345 RESID 111 (S): H 8.031 8.031 7.747 0.284 RESID 112 (K): N 122.040 122.040 121.294 0.746 RESID 112 (K): HA 4.245 4.245 4.059 0.186 RESID 112 (K): CA 57.329 57.329 58.514 -1.185 RESID 112 (K): CB 32.775 32.775 32.242 0.533 RESID 112 (K): H 7.957 7.957 7.396 0.561 RESID 113 (K): N 120.790 120.790 119.031 1.759 RESID 113 (K): HA 4.150 4.150 4.022 0.128 RESID 113 (K): CA 59.134 59.134 59.983 -0.849 RESID 113 (K): CB 32.766 32.766 32.222 0.544 RESID 113 (K): H 8.016 8.016 7.673 0.343 RESID 114 (K): N 121.728 121.728 116.730 4.998 RESID 114 (K): HA 4.263 4.263 4.034 0.230 RESID 114 (K): CA 57.185 57.185 59.065 -1.880 RESID 114 (K): CB 32.857 32.857 32.323 0.534 RESID 114 (K): H 8.119 8.119 7.896 0.223 RESID 115 (A): N 124.228 124.228 119.447 4.781 RESID 115 (A): HA 4.268 4.268 4.520 -0.252 RESID 115 (A): CA 53.035 53.035 51.724 1.310 RESID 115 (A): CB 19.038 19.038 18.390 0.648 RESID 115 (A): H 8.178 8.178 7.551 0.627 RESID 116 (Q): N 119.228 119.228 115.672 3.556 RESID 116 (Q): HA 4.248 4.248 4.423 -0.175 RESID 116 (Q): CA 56.549 56.549 55.768 0.781 RESID 116 (Q): H 8.237 8.237 8.087 0.150 RESID 117 (Q): N 120.478 120.478 122.285 -1.807 RESID 117 (Q): HA 4.269 4.269 4.041 0.228 RESID 117 (Q): CA 56.324 56.324 58.516 -2.192 RESID 117 (Q): CB 29.606 29.606 28.949 0.657 RESID 117 (Q): H 8.266 8.266 8.287 -0.021 RESID 118 (A): N 124.852 124.852 119.044 5.808 RESID 118 (A): HA 4.276 4.276 4.571 -0.295 RESID 118 (A): CA 52.837 52.837 51.623 1.214 RESID 118 (A): CB 19.062 19.062 18.115 0.947 RESID 118 (A): H 8.266 8.266 8.225 0.041 RESID 119 (A): N 122.978 122.978 120.509 2.469 RESID 119 (A): HA 4.294 4.294 4.550 -0.256 RESID 119 (A): CA 52.637 52.637 53.007 -0.370 RESID 119 (A): CB 19.201 19.201 19.011 0.191 RESID 119 (A): H 8.163 8.163 7.639 0.524 RESID 120 (A): N 122.665 122.665 122.135 0.530 RESID 120 (A): HA 4.277 4.277 4.246 0.031 RESID 120 (A): CA 52.736 52.736 53.183 -0.447 RESID 120 (A): CB 19.167 19.167 19.747 -0.580 RESID 120 (A): H 8.163 8.163 7.980 0.183 RESID 121 (D): N 119.228 119.228 119.491 -0.263 RESID 121 (D): HA 4.682 4.682 4.527 0.155 RESID 121 (D): CA 54.264 54.264 55.156 -0.892 RESID 121 (D): CB 41.128 41.128 41.467 -0.339 RESID 121 (D): H 8.252 8.252 8.687 -0.435 RESID 122 (T): N 113.602 113.602 110.691 2.911 RESID 122 (T): HA 4.358 4.358 4.078 0.280 RESID 122 (T): CA 61.971 61.971 62.826 -0.855 RESID 122 (T): CB 69.586 69.586 68.952 0.634 RESID 122 (T): H 8.075 8.075 7.824 0.251 RESID 123 (G): N 110.478 110.478 109.805 0.673 RESID 123 (G): CA 45.603 45.603 45.039 0.564 RESID 123 (G): H 8.414 8.414 8.526 -0.112 RESID 124 (N): N 118.602 118.602 119.680 -1.078 RESID 124 (N): HA 4.608 4.608 4.732 -0.124 RESID 124 (N): CA 54.733 54.733 52.264 2.469 RESID 124 (N): CB 38.538 38.538 39.187 -0.649 RESID 124 (N): H 8.266 8.266 8.325 -0.059 RESID 125 (N): N 119.228 119.228 119.343 -0.115 RESID 125 (N): HA 4.724 4.724 4.555 0.169 RESID 125 (N): CA 53.453 53.453 53.230 0.223 RESID 125 (N): CB 38.813 38.813 39.063 -0.250 RESID 125 (N): H 8.443 8.443 8.414 0.029 RESID 126 (S): N 115.790 115.790 115.234 0.556 RESID 126 (S): HA 4.388 4.388 4.435 -0.047 RESID 126 (S): CA 58.851 58.851 58.580 0.271 RESID 126 (S): CB 63.926 63.926 63.725 0.201 RESID 126 (S): H 8.266 8.266 8.347 -0.081 RESID 127 (Q): N 121.728 121.728 122.133 -0.405 RESID 127 (Q): HA 4.323 4.323 4.500 -0.177 RESID 127 (Q): CA 56.223 56.223 55.460 0.763 RESID 127 (Q): CB 29.168 29.168 31.461 -2.293 RESID 127 (Q): H 8.355 8.355 8.439 -0.084 RESID 128 (V): N 119.852 119.852 121.419 -1.567 RESID 128 (V): HA 4.109 4.109 4.294 -0.185 RESID 128 (V): CA 62.665 62.665 61.785 0.880 RESID 128 (V): CB 32.769 32.769 32.701 0.068 RESID 128 (V): H 7.986 7.986 8.160 -0.174 RESID 129 (S): N 117.978 117.978 123.164 -5.186 RESID 129 (S): HA 4.136 4.136 4.748 -0.612 RESID 129 (S): CA 58.404 58.404 58.035 0.369 RESID 129 (S): CB 63.755 63.755 63.724 0.031 RESID 129 (S): H 8.252 8.252 8.498 -0.246 RESID 130 (Q): N 121.728 121.728 125.106 -3.378 RESID 130 (Q): HA 4.355 4.355 4.604 -0.249 RESID 130 (Q): CA 56.150 56.150 55.374 0.776 RESID 130 (Q): CB 29.373 29.373 29.976 -0.603 RESID 130 (Q): H 8.355 8.355 8.390 -0.035 RESID 131 (N): N 118.290 118.290 118.009 0.281 RESID 131 (N): HA 4.632 4.632 5.100 -0.468 RESID 131 (N): CA 53.568 53.568 53.606 -0.038 RESID 131 (N): H 8.252 8.252 8.646 -0.394 N HA C CA CB H RESID 4 (R): -1.424 0.344 ----- -0.134 1.851 0.008 RESID 5 (A): 3.538 0.238 ----- 0.013 0.646 0.257 RESID 6 (S): 1.400 0.327 ----- -1.176 0.737 -0.156 RESID 7 (V): 1.056 -0.452 ----- 2.454 -0.497 -0.037 RESID 8 (L): -3.856 0.246 ----- -1.262 0.688 -0.518 RESID 9 (S): 0.935 -0.034 ----- 0.070 0.450 0.486 RESID 10 (G): 0.309 ----- ----- 0.626 ----- 0.297 RESID 11 (G): 1.249 ----- ----- 0.199 ----- 0.967 RESID 12 (E): -2.046 -0.075 ----- 0.468 1.768 0.243 RESID 13 (L): -0.153 0.115 ----- -0.349 -0.873 -0.127 RESID 14 (D): -2.793 0.068 ----- -0.629 0.815 -0.268 RESID 15 (K): -4.954 -0.019 ----- -1.583 -0.085 -0.270 RESID 16 (W): 0.526 -0.105 ----- -0.271 1.526 0.094 RESID 17 (E): 10.889 0.365 ----- -2.099 0.164 -0.612 RESID 18 (K): -2.652 0.362 ----- -2.225 1.031 0.212 RESID 19 (I): 3.987 -0.367 ----- -0.380 0.539 -0.394 RESID 20 (R): 1.307 0.008 ----- 1.891 -0.181 -0.551 RESID 21 (L): 0.065 -0.301 ----- 1.474 -0.604 -0.159 RESID 22 (R): 3.901 0.152 ----- -0.401 -0.971 1.481 RESID 23 (P): ----- -0.293 ----- -0.858 -0.666 ----- RESID 24 (G): 6.845 ----- ----- 1.207 ----- 1.072 RESID 25 (G): 0.078 ----- ----- 0.586 ----- 0.904 RESID 26 (K): -0.298 -0.080 ----- 0.605 0.280 0.365 RESID 27 (K): -4.424 0.212 ----- 0.381 1.443 -0.157 RESID 28 (Q): 0.588 0.630 ----- -1.000 4.056 0.143 RESID 29 (Y): -0.103 -0.656 ----- 0.959 -1.869 -0.567 RESID 30 (K): -2.037 0.315 ----- -0.915 1.987 1.410 RESID 31 (L): 4.899 0.073 ----- 0.552 -1.007 1.035 RESID 32 (K): -4.018 0.156 ----- 0.078 0.034 -0.250 RESID 33 (H): 2.352 -0.098 ----- 3.258 2.171 0.239 RESID 34 (I): -1.294 -0.103 ----- -0.858 -0.719 0.372 RESID 35 (V): 2.620 -0.102 ----- -0.292 0.350 -0.927 RESID 36 (W): -1.768 0.027 ----- 0.338 -1.139 0.677 RESID 37 (A): 0.768 -0.265 ----- -0.001 -0.863 -0.119 RESID 38 (S): -3.341 -0.121 ----- 1.424 -0.211 0.750 RESID 39 (R): -1.726 0.182 ----- -0.917 -0.178 -0.071 RESID 40 (E): 2.437 -0.030 ----- 0.416 0.823 0.461 RESID 41 (L): -4.172 -0.103 ----- 0.563 -1.906 0.296 RESID 42 (E): -1.030 0.120 ----- 0.440 0.342 -0.441 RESID 43 (R): 0.543 0.006 ----- 0.223 -0.444 0.370 RESID 44 (F): -1.022 -0.035 ----- 0.905 0.986 -0.135 RESID 45 (A): -1.138 0.073 ----- 0.010 -0.775 0.196 RESID 46 (V): 0.641 -0.079 ----- -0.365 0.533 0.076 RESID 47 (N): -1.450 -0.126 ----- -1.436 1.013 -0.517 RESID 48 (P): ----- -0.183 ----- -0.392 -0.079 ----- RESID 49 (G): 0.854 ----- ----- 0.463 ----- 0.266 RESID 50 (L): 1.890 -0.150 ----- 1.063 -0.529 0.395 RESID 51 (L): -6.278 -0.007 ----- 0.042 0.015 -0.051 RESID 52 (E): 0.581 -0.260 ----- 2.872 1.971 0.009 RESID 53 (T): 9.201 0.088 ----- -2.626 2.627 -0.067 RESID 54 (S): -4.636 -0.191 ----- 1.333 -0.307 0.541 RESID 55 (E): 0.376 -0.353 ----- 1.358 -1.123 1.362 RESID 56 (G): 2.519 ----- ----- 0.957 ----- 0.249 RESID 57 (C): -1.291 -0.164 ----- 1.430 20.084 0.083 RESID 58 (R): -0.104 -0.198 ----- 0.077 -0.446 0.634 RESID 59 (Q): 2.209 -0.048 ----- 0.841 -0.370 0.463 RESID 60 (I): 1.109 -0.144 ----- 0.900 -0.231 0.408 RESID 61 (L): -0.792 -0.195 ----- 0.685 -0.108 0.640 RESID 62 (G): -1.816 ----- ----- 0.277 ----- -0.024 RESID 63 (Q): 0.391 -0.326 ----- 0.931 -0.135 -0.125 RESID 64 (L): -4.224 0.330 ----- -1.047 2.333 0.414 RESID 65 (Q): -0.559 -0.052 ----- 0.429 -1.040 -0.380 RESID 66 (P): ----- 0.063 ----- 1.004 -0.082 ----- RESID 67 (S): -2.602 0.182 ----- -0.987 0.740 0.410 RESID 68 (L): -0.728 0.003 ----- -0.066 0.491 -0.341 RESID 69 (Q): -2.458 0.034 ----- 0.148 -0.588 -0.158 RESID 70 (T): -5.741 -0.061 ----- 0.025 -0.086 -0.149 RESID 71 (G): -0.413 ----- ----- 1.361 ----- 0.212 RESID 72 (S): 0.723 -0.017 ----- -0.113 -1.337 0.085 RESID 73 (E): 2.698 0.077 ----- -1.449 -0.298 0.129 RESID 74 (E): 1.640 0.026 ----- 1.301 -0.107 0.221 RESID 75 (L): 0.583 -0.041 ----- -0.163 -0.859 0.171 RESID 76 (R): -0.550 0.013 ----- -0.683 -0.835 -0.717 RESID 77 (S): -1.275 0.123 ----- 0.040 -0.192 0.313 RESID 78 (L): 2.532 0.113 ----- 0.875 0.763 0.754 RESID 79 (Y): 0.258 -0.340 ----- 0.616 1.010 0.105 RESID 80 (N): -0.707 -0.205 ----- -0.867 -0.327 0.457 RESID 81 (T): -2.977 -0.361 ----- 0.279 -0.001 -0.117 RESID 82 (I): -0.033 -0.073 ----- -1.111 -0.907 -0.607 RESID 83 (A): 1.910 0.004 ----- 0.621 -0.087 1.351 RESID 84 (V): -1.593 -0.197 ----- 1.107 -0.584 0.170 RESID 85 (L): 1.059 -0.141 ----- -0.217 0.480 -0.187 RESID 86 (Y): -1.027 -0.202 ----- 1.021 0.093 0.864 RESID 87 (C): -0.936 -0.293 ----- 2.646 20.264 -0.831 RESID 88 (V): -1.202 0.009 ----- 0.897 0.149 0.713 RESID 89 (H): 1.867 0.291 ----- -0.832 -0.343 0.815 RESID 90 (Q): -1.102 0.342 ----- -2.532 1.182 0.168 RESID 91 (R): 1.517 -0.361 ----- 1.228 -4.834 -0.016 RESID 92 (I): -4.351 -0.013 ----- -1.856 0.612 0.376 RESID 93 (D): 2.588 -0.302 ----- 2.130 0.253 0.229 RESID 94 (V): 0.664 0.724 ----- -3.702 3.314 0.354 RESID 95 (K): -0.182 0.096 ----- -1.368 0.743 0.435 RESID 96 (D): -1.197 0.294 ----- 0.231 1.577 -0.286 RESID 97 (T): -4.311 -0.335 ----- -0.701 1.353 -1.027 RESID 98 (K): -1.947 -0.026 ----- -0.456 -0.149 -0.225 RESID 99 (E): 0.473 0.070 ----- 0.112 0.832 -0.442 RESID 100 (A): -2.649 0.224 ----- 0.536 1.167 -0.213 RESID 101 (L): -1.451 -0.072 ----- 0.318 0.469 0.244 RESID 102 (D): 0.298 0.012 ----- -0.235 -1.020 0.622 RESID 103 (K): 0.422 0.095 ----- -1.231 -0.943 0.405 RESID 104 (I): 0.518 0.027 ----- -0.389 -0.595 0.545 RESID 105 (E): 0.383 0.044 ----- 0.307 3.643 -0.411 RESID 106 (E): 0.566 0.083 ----- -0.312 0.260 -0.395 RESID 107 (E): -0.564 0.044 ----- 0.193 0.165 0.451 RESID 108 (Q): -1.048 0.092 ----- -0.797 0.125 0.366 RESID 109 (N): -0.618 0.226 ----- -1.868 0.101 0.060 RESID 110 (K): 0.674 0.247 ----- -1.154 0.205 0.000 RESID 111 (S): -0.825 0.154 ----- -1.841 0.345 0.284 RESID 112 (K): 0.746 0.186 ----- -1.185 0.533 0.561 RESID 113 (K): 1.759 0.128 ----- -0.849 0.544 0.343 RESID 114 (K): 4.998 0.230 ----- -1.880 0.534 0.223 RESID 115 (A): 4.781 -0.252 ----- 1.310 0.648 0.627 RESID 116 (Q): 3.556 -0.175 ----- 0.781 ----- 0.150 RESID 117 (Q): -1.807 0.228 ----- -2.192 0.657 -0.021 RESID 118 (A): 5.808 -0.295 ----- 1.214 0.947 0.041 RESID 119 (A): 2.469 -0.256 ----- -0.370 0.191 0.524 RESID 120 (A): 0.530 0.031 ----- -0.447 -0.580 0.183 RESID 121 (D): -0.263 0.155 ----- -0.892 -0.339 -0.435 RESID 122 (T): 2.911 0.280 ----- -0.855 0.634 0.251 RESID 123 (G): 0.673 ----- ----- 0.564 ----- -0.112 RESID 124 (N): -1.078 -0.124 ----- 2.469 -0.649 -0.059 RESID 125 (N): -0.115 0.169 ----- 0.223 -0.250 0.029 RESID 126 (S): 0.556 -0.047 ----- 0.271 0.201 -0.081 RESID 127 (Q): -0.405 -0.177 ----- 0.763 -2.293 -0.084 RESID 128 (V): -1.567 -0.185 ----- 0.880 0.068 -0.174 RESID 129 (S): -5.186 -0.612 ----- 0.369 0.031 -0.246 RESID 130 (Q): -3.378 -0.249 ----- 0.776 -0.603 -0.035 RESID 131 (N): 0.281 -0.468 ----- -0.038 ----- -0.394 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 126 Average Difference: 0.019 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 138 Average Difference: 0.003 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 129 Average Difference: -0.047 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 2.865 ppm Count: 118 Average Difference: -0.501 +/- 2.833 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 126 Average Difference: -0.137 +/- 0.468 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.538 1.304 RESID 3 (A): HA 4.328 4.328 4.127 0.201 RESID 3 (A): CA 52.537 52.537 51.987 0.550 RESID 3 (A): CB 17.251 17.251 19.305 -2.054 RESID 3 (A): H 8.183 8.183 7.897 0.286 RESID 4 (R): N 120.165 120.165 121.800 -1.635 RESID 4 (R): HA 4.256 4.256 4.292 -0.036 RESID 4 (R): CA 55.965 55.965 56.089 -0.124 RESID 4 (R): CB 30.961 30.961 29.009 1.952 RESID 4 (R): H 8.429 8.429 8.411 0.018 RESID 5 (A): N 125.165 125.165 123.271 1.894 RESID 5 (A): HA 4.282 4.282 4.747 -0.465 RESID 5 (A): CA 52.371 52.371 51.764 0.607 RESID 5 (A): CB 19.672 19.672 19.792 -0.120 RESID 5 (A): H 8.370 8.370 7.591 0.779 RESID 6 (S): N 114.540 114.540 115.104 -0.564 RESID 6 (S): HA 4.479 4.479 4.467 0.012 RESID 6 (S): CA 57.804 57.804 56.973 0.831 RESID 6 (S): CB 64.034 64.034 64.933 -0.899 RESID 6 (S): H 8.134 8.134 7.537 0.597 RESID 7 (V): N 121.415 121.415 118.912 2.503 RESID 7 (V): HA 3.617 3.617 4.084 -0.467 RESID 7 (V): CA 65.711 65.711 63.118 2.592 RESID 7 (V): CB 31.936 31.936 31.843 0.094 RESID 7 (V): H 8.119 8.119 8.207 -0.088 RESID 8 (L): N 115.478 115.478 118.052 -2.574 RESID 8 (L): HA 4.932 4.932 4.604 0.328 RESID 8 (L): CA 52.507 52.507 53.450 -0.943 RESID 8 (L): CB 44.303 44.303 43.450 0.853 RESID 8 (L): H 7.382 7.382 7.605 -0.223 RESID 9 (S): N 118.290 118.290 118.048 0.242 RESID 9 (S): HA 4.606 4.606 4.542 0.064 RESID 9 (S): CA 57.197 57.197 57.430 -0.233 RESID 9 (S): CB 65.426 65.426 65.098 0.328 RESID 9 (S): H 9.166 9.166 8.773 0.393 RESID 10 (G): N 109.228 109.228 108.612 0.616 RESID 10 (G): CA 47.674 47.674 46.976 0.698 RESID 10 (G): H 8.959 8.959 8.647 0.312 RESID 11 (G): N 111.102 111.102 109.756 1.346 RESID 11 (G): CA 46.661 46.661 46.386 0.275 RESID 11 (G): H 8.782 8.782 7.804 0.978 RESID 12 (E): N 120.165 120.165 122.037 -1.872 RESID 12 (E): HA 3.950 3.950 4.108 -0.158 RESID 12 (E): CA 59.096 59.096 58.444 0.652 RESID 12 (E): CB 31.290 31.290 29.529 1.761 RESID 12 (E): H 7.751 7.751 7.599 0.152 RESID 13 (L): N 121.415 121.415 121.750 -0.335 RESID 13 (L): HA 4.108 4.108 4.036 0.072 RESID 13 (L): CA 58.062 58.062 58.358 -0.296 RESID 13 (L): CB 40.936 40.936 41.822 -0.886 RESID 13 (L): H 8.340 8.340 8.295 0.045 RESID 14 (D): N 116.415 116.415 119.336 -2.921 RESID 14 (D): HA 4.393 4.393 4.355 0.038 RESID 14 (D): CA 57.136 57.136 57.807 -0.671 RESID 14 (D): CB 41.086 41.086 40.876 0.210 RESID 14 (D): H 7.574 7.574 7.715 -0.141 RESID 15 (K): N 115.478 115.478 119.171 -3.693 RESID 15 (K): HA 4.046 4.046 4.120 -0.074 RESID 15 (K): CA 58.402 58.402 58.560 -0.158 RESID 15 (K): CB 32.359 32.359 31.928 0.431 RESID 15 (K): H 7.117 7.117 7.530 -0.413 RESID 16 (W): N 121.693 121.693 121.496 0.197 RESID 16 (W): HA 4.025 4.025 4.122 -0.097 RESID 16 (W): CA 60.286 60.286 61.023 -0.737 RESID 16 (W): CB 31.113 31.113 29.321 1.792 RESID 16 (W): H 8.646 8.646 8.601 0.045 RESID 17 (E): N 127.710 127.710 115.703 12.007 RESID 17 (E): HA 4.691 4.691 4.372 0.319 RESID 17 (E): CA 56.769 56.769 58.574 -1.805 RESID 17 (E): CB 29.745 29.745 29.486 0.259 RESID 17 (E): H 7.571 7.571 7.886 -0.315 RESID 18 (K): N 115.790 115.790 118.715 -2.925 RESID 18 (K): HA 4.497 4.497 4.168 0.329 RESID 18 (K): CA 55.569 55.569 57.263 -1.694 RESID 18 (K): CB 33.939 33.939 33.325 0.614 RESID 18 (K): H 7.456 7.456 7.575 -0.119 RESID 19 (I): N 124.228 124.228 121.085 3.143 RESID 19 (I): HA 3.557 3.557 3.867 -0.310 RESID 19 (I): CA 63.120 63.120 63.387 -0.267 RESID 19 (I): CB 38.182 38.182 37.475 0.707 RESID 19 (I): H 7.633 7.633 8.030 -0.397 RESID 20 (R): N 125.790 125.790 124.897 0.893 RESID 20 (R): HA 4.428 4.428 4.561 -0.133 RESID 20 (R): CA 56.495 56.495 54.805 1.690 RESID 20 (R): CB 31.537 31.537 31.626 -0.089 RESID 20 (R): H 8.031 8.031 8.653 -0.622 RESID 21 (L): N 120.165 120.165 119.356 0.809 RESID 21 (L): HA 3.446 3.446 3.862 -0.416 RESID 21 (L): CA 58.235 58.235 56.450 1.785 RESID 21 (L): CB 41.535 41.535 42.138 -0.603 RESID 21 (L): H 7.810 7.810 7.695 0.115 RESID 22 (R): N 119.540 119.540 115.397 4.143 RESID 22 (R): HA 4.845 4.845 4.646 0.199 RESID 22 (R): CA 52.844 52.844 53.566 -0.722 RESID 22 (R): CB 31.617 31.617 32.195 -0.578 RESID 22 (R): H 8.974 8.974 7.644 1.330 RESID 23 (P): HA 4.360 4.360 4.542 -0.182 RESID 23 (P): CA 63.436 63.436 64.195 -0.759 RESID 23 (P): CB 31.565 31.565 32.192 -0.627 RESID 24 (G): N 112.665 112.665 108.540 4.125 RESID 24 (G): CA 45.805 45.805 44.376 1.429 RESID 24 (G): H 9.138 9.138 8.075 1.063 RESID 25 (G): N 107.978 107.978 107.474 0.504 RESID 25 (G): CA 44.572 44.572 44.959 -0.387 RESID 25 (G): H 8.134 8.134 7.453 0.681 RESID 26 (K): N 117.665 117.665 119.099 -1.434 RESID 26 (K): HA 4.264 4.264 4.496 -0.232 RESID 26 (K): CA 56.853 56.853 56.092 0.761 RESID 26 (K): CB 34.056 34.056 33.282 0.774 RESID 26 (K): H 8.665 8.665 8.471 0.194 RESID 27 (K): N 117.925 117.925 119.866 -1.941 RESID 27 (K): HA 4.311 4.311 4.522 -0.211 RESID 27 (K): CA 57.211 57.211 55.381 1.830 RESID 27 (K): CB 33.878 33.878 34.541 -0.663 RESID 27 (K): H 7.817 7.817 7.870 -0.053 RESID 28 (Q): N 122.978 122.978 119.668 3.310 RESID 28 (Q): HA 4.816 4.816 4.529 0.287 RESID 28 (Q): CA 54.473 54.473 54.687 -0.214 RESID 28 (Q): CB 34.054 34.054 31.235 2.819 RESID 28 (Q): H 8.458 8.458 8.313 0.145 RESID 29 (Y): N 119.540 119.540 119.171 0.369 RESID 29 (Y): HA 3.732 3.732 4.404 -0.672 RESID 29 (Y): CA 61.010 61.010 59.807 1.203 RESID 29 (Y): CB 37.216 37.216 39.434 -2.218 RESID 29 (Y): H 7.824 7.824 8.367 -0.543 RESID 30 (K): N 117.978 117.978 120.629 -2.651 RESID 30 (K): HA 5.216 5.216 4.852 0.364 RESID 30 (K): CA 54.065 54.065 55.207 -1.142 RESID 30 (K): CB 38.588 38.588 36.164 2.424 RESID 30 (K): H 10.610 10.610 9.142 1.468 RESID 31 (L): N 128.602 128.602 125.215 3.387 RESID 31 (L): HA 4.181 4.181 4.150 0.031 RESID 31 (L): CA 59.234 59.234 57.975 1.259 RESID 31 (L): CB 41.002 41.002 41.765 -0.763 RESID 31 (L): H 9.991 9.991 8.791 1.200 RESID 32 (K): N 115.165 115.165 118.645 -3.480 RESID 32 (K): HA 4.145 4.145 3.928 0.217 RESID 32 (K): CA 59.097 59.097 59.417 -0.320 RESID 32 (K): CB 31.559 31.559 31.861 -0.302 RESID 32 (K): H 8.399 8.399 8.627 -0.228 RESID 33 (H): N 119.540 119.540 117.138 2.402 RESID 33 (H): HA 4.604 4.604 4.722 -0.118 RESID 33 (H): CA 62.891 62.891 59.479 3.412 RESID 33 (H): CB 32.784 32.784 30.624 2.160 RESID 33 (H): H 8.193 8.193 7.897 0.296 RESID 34 (I): N 119.540 119.540 120.883 -1.343 RESID 34 (I): HA 3.794 3.794 3.768 0.026 RESID 34 (I): CA 63.848 63.848 65.186 -1.338 RESID 34 (I): CB 36.979 36.979 37.816 -0.837 RESID 34 (I): H 7.898 7.898 7.602 0.296 RESID 35 (V): N 122.040 122.040 119.372 2.668 RESID 35 (V): HA 3.612 3.612 3.724 -0.112 RESID 35 (V): CA 66.746 66.746 66.705 0.041 RESID 35 (V): CB 32.142 32.142 31.849 0.293 RESID 35 (V): H 7.706 7.706 8.562 -0.856 RESID 36 (W): N 119.986 119.986 122.412 -2.426 RESID 36 (W): HA 4.233 4.233 4.231 0.002 RESID 36 (W): CA 62.110 62.110 61.913 0.198 RESID 36 (W): CB 28.412 28.412 29.437 -1.025 RESID 36 (W): H 8.452 8.452 7.993 0.459 RESID 37 (A): N 120.478 120.478 119.630 0.848 RESID 37 (A): HA 3.390 3.390 3.706 -0.316 RESID 37 (A): CA 55.113 55.113 55.249 -0.136 RESID 37 (A): CB 17.430 17.430 18.320 -0.890 RESID 37 (A): H 8.311 8.311 8.349 -0.038 RESID 38 (S): N 111.415 111.415 114.121 -2.706 RESID 38 (S): HA 3.906 3.906 4.089 -0.183 RESID 38 (S): CA 62.801 62.801 61.008 1.793 RESID 38 (S): CB 62.829 62.829 63.018 -0.189 RESID 38 (S): H 8.259 8.259 7.506 0.753 RESID 39 (R): N 119.852 119.852 120.947 -1.095 RESID 39 (R): HA 4.146 4.146 4.082 0.064 RESID 39 (R): CA 58.410 58.410 58.777 -0.367 RESID 39 (R): CB 30.008 30.008 29.958 0.050 RESID 39 (R): H 7.559 7.559 7.928 -0.369 RESID 40 (E): N 121.102 121.102 118.831 2.271 RESID 40 (E): HA 3.787 3.787 3.909 -0.122 RESID 40 (E): CA 58.281 58.281 57.606 0.675 RESID 40 (E): CB 29.674 29.674 29.012 0.662 RESID 40 (E): H 8.222 8.222 7.823 0.399 RESID 41 (L): N 117.040 117.040 121.096 -4.056 RESID 41 (L): HA 3.953 3.953 4.123 -0.170 RESID 41 (L): CA 58.323 58.323 57.869 0.454 RESID 41 (L): CB 40.180 40.180 42.096 -1.916 RESID 41 (L): H 8.016 8.016 7.899 0.117 RESID 42 (E): N 117.352 117.352 118.316 -0.964 RESID 42 (E): HA 4.127 4.127 4.015 0.112 RESID 42 (E): CA 59.571 59.571 59.070 0.501 RESID 42 (E): CB 29.665 29.665 29.267 0.398 RESID 42 (E): H 7.559 7.559 7.732 -0.173 RESID 43 (R): N 119.540 119.540 118.668 0.872 RESID 43 (R): HA 4.042 4.042 4.021 0.021 RESID 43 (R): CA 58.490 58.490 58.209 0.281 RESID 43 (R): CB 29.665 29.665 30.189 -0.524 RESID 43 (R): H 7.647 7.647 7.348 0.299 RESID 44 (F): N 117.665 117.665 118.436 -0.771 RESID 44 (F): HA 4.614 4.614 4.619 -0.005 RESID 44 (F): CA 57.358 57.358 57.096 0.262 RESID 44 (F): CB 39.166 39.166 38.220 0.946 RESID 44 (F): H 7.529 7.529 7.682 -0.153 RESID 45 (A): N 118.915 118.915 120.037 -1.122 RESID 45 (A): HA 4.015 4.015 3.940 0.075 RESID 45 (A): CA 53.414 53.414 53.371 0.043 RESID 45 (A): CB 16.279 16.279 17.023 -0.744 RESID 45 (A): H 7.928 7.928 7.721 0.207 RESID 46 (V): N 119.540 119.540 118.622 0.918 RESID 46 (V): HA 4.095 4.095 4.148 -0.053 RESID 46 (V): CA 60.821 60.821 61.257 -0.436 RESID 46 (V): CB 33.366 33.366 32.611 0.756 RESID 46 (V): H 7.765 7.765 7.728 0.037 RESID 47 (N): N 125.790 125.790 127.150 -1.360 RESID 47 (N): HA 4.646 4.646 4.740 -0.094 RESID 47 (N): CA 50.997 50.997 52.836 -1.839 RESID 47 (N): CB 39.086 39.086 39.487 -0.402 RESID 47 (N): H 8.399 8.399 8.891 -0.492 RESID 48 (P): HA 4.222 4.222 4.457 -0.235 RESID 48 (P): CA 64.314 64.314 64.219 0.095 RESID 48 (P): CB 31.740 31.740 31.719 0.021 RESID 49 (G): N 108.290 108.290 107.639 0.651 RESID 49 (G): CA 46.530 46.530 46.011 0.519 RESID 49 (G): H 8.620 8.620 8.106 0.514 RESID 50 (L): N 121.728 121.728 119.843 1.885 RESID 50 (L): HA 4.146 4.146 4.296 -0.150 RESID 50 (L): CA 57.241 57.241 56.189 1.052 RESID 50 (L): CB 41.563 41.563 42.096 -0.534 RESID 50 (L): H 7.765 7.765 7.372 0.393 RESID 51 (L): N 112.040 112.040 118.284 -6.244 RESID 51 (L): HA 4.238 4.238 4.242 -0.004 RESID 51 (L): CA 56.507 56.507 56.460 0.047 RESID 51 (L): CB 42.490 42.490 42.498 -0.008 RESID 51 (L): H 7.412 7.412 7.449 -0.037 RESID 52 (E): N 114.540 114.540 113.892 0.648 RESID 52 (E): HA 4.055 4.055 4.278 -0.223 RESID 52 (E): CA 58.384 58.384 55.532 2.852 RESID 52 (E): CB 31.058 31.058 29.070 1.988 RESID 52 (E): H 7.500 7.500 7.484 0.016 RESID 53 (T): N 122.978 122.978 113.704 9.274 RESID 53 (T): HA 4.402 4.402 4.334 0.068 RESID 53 (T): CA 58.306 58.306 60.710 -2.404 RESID 53 (T): CB 73.222 73.222 70.797 2.425 RESID 53 (T): H 7.235 7.235 7.347 -0.112 RESID 54 (S): N 119.228 119.228 123.788 -4.560 RESID 54 (S): HA 4.043 4.043 4.221 -0.178 RESID 54 (S): CA 62.657 62.657 61.161 1.496 RESID 54 (S): CB 62.562 62.562 62.948 -0.386 RESID 54 (S): H 9.313 9.313 8.797 0.516 RESID 55 (E): N 121.233 121.233 120.594 0.639 RESID 55 (E): HA 4.069 4.069 4.388 -0.319 RESID 55 (E): CA 59.675 59.675 57.966 1.709 RESID 55 (E): CB 28.999 28.999 30.005 -1.006 RESID 55 (E): H 8.975 8.975 7.595 1.380 RESID 56 (G): N 110.790 110.790 108.172 2.618 RESID 56 (G): CA 47.866 47.866 46.975 0.891 RESID 56 (G): H 8.517 8.517 8.208 0.309 RESID 57 (C): N 118.602 118.602 119.906 -1.304 RESID 57 (C): HA 4.020 4.020 4.216 -0.196 RESID 57 (C): CA 64.602 64.602 63.835 0.767 RESID 57 (C): CB 47.795 47.795 28.078 19.717 RESID 57 (C): H 8.122 8.122 8.062 0.060 RESID 58 (R): N 119.540 119.540 119.619 -0.079 RESID 58 (R): HA 3.550 3.550 3.744 -0.194 RESID 58 (R): CA 59.707 59.707 59.650 0.057 RESID 58 (R): CB 29.449 29.449 30.067 -0.618 RESID 58 (R): H 8.488 8.488 7.861 0.627 RESID 59 (Q): N 119.852 119.852 117.717 2.135 RESID 59 (Q): HA 4.052 4.052 4.082 -0.030 RESID 59 (Q): CA 59.400 59.400 58.718 0.682 RESID 59 (Q): CB 28.234 28.234 28.435 -0.201 RESID 59 (Q): H 8.016 8.016 7.642 0.374 RESID 60 (I): N 120.790 120.790 119.531 1.259 RESID 60 (I): HA 3.611 3.611 3.756 -0.145 RESID 60 (I): CA 65.590 65.590 64.808 0.782 RESID 60 (I): CB 37.850 37.850 38.189 -0.339 RESID 60 (I): H 8.163 8.163 7.766 0.397 RESID 61 (L): N 118.915 118.915 119.721 -0.806 RESID 61 (L): HA 3.895 3.895 4.116 -0.221 RESID 61 (L): CA 58.654 58.654 57.879 0.775 RESID 61 (L): CB 40.776 40.776 40.894 -0.118 RESID 61 (L): H 8.370 8.370 7.805 0.565 RESID 62 (G): N 104.332 104.332 105.598 -1.266 RESID 62 (G): CA 47.184 47.184 46.473 0.711 RESID 62 (G): H 7.883 7.883 7.834 0.049 RESID 63 (Q): N 119.852 119.852 118.173 1.679 RESID 63 (Q): HA 4.152 4.152 4.368 -0.216 RESID 63 (Q): CA 57.994 57.994 56.938 1.056 RESID 63 (Q): CB 29.199 29.199 29.919 -0.720 RESID 63 (Q): H 7.795 7.795 7.891 -0.096 RESID 64 (L): N 117.040 117.040 118.612 -1.572 RESID 64 (L): HA 4.281 4.281 4.174 0.107 RESID 64 (L): CA 56.101 56.101 56.057 0.044 RESID 64 (L): CB 44.243 44.243 42.037 2.206 RESID 64 (L): H 8.252 8.252 7.457 0.795 RESID 65 (Q): N 118.915 118.915 117.857 1.058 RESID 65 (Q): HA 3.779 3.779 3.948 -0.169 RESID 65 (Q): CA 61.547 61.547 59.605 1.942 RESID 65 (Q): CB 25.864 25.864 27.550 -1.686 RESID 65 (Q): H 8.104 8.104 8.172 -0.068 RESID 66 (P): HA 4.383 4.383 4.352 0.031 RESID 66 (P): CA 65.917 65.917 64.556 1.361 RESID 66 (P): CB 31.099 31.099 31.242 -0.143 RESID 67 (S): N 111.415 111.415 112.943 -1.528 RESID 67 (S): HA 4.493 4.493 4.679 -0.186 RESID 67 (S): CA 59.696 59.696 57.496 2.200 RESID 67 (S): CB 64.031 64.031 62.289 1.742 RESID 67 (S): H 7.824 7.824 7.644 0.180 RESID 68 (L): N 121.102 121.102 121.930 -0.828 RESID 68 (L): HA 3.816 3.816 3.950 -0.135 RESID 68 (L): CA 57.948 57.948 57.328 0.620 RESID 68 (L): CB 41.769 41.769 41.799 -0.030 RESID 68 (L): H 7.647 7.647 7.239 0.408 RESID 69 (Q): N 116.415 116.415 118.293 -1.878 RESID 69 (Q): HA 4.069 4.069 4.153 -0.084 RESID 69 (Q): CA 58.470 58.470 57.820 0.650 RESID 69 (Q): CB 28.428 28.428 29.074 -0.646 RESID 69 (Q): H 8.060 8.060 8.382 -0.322 RESID 70 (T): N 106.728 106.728 110.993 -4.265 RESID 70 (T): HA 4.481 4.481 4.453 0.028 RESID 70 (T): CA 61.291 61.291 61.594 -0.303 RESID 70 (T): CB 69.415 69.415 68.903 0.512 RESID 70 (T): H 7.515 7.515 7.965 -0.450 RESID 71 (G): N 109.540 109.540 109.933 -0.393 RESID 71 (G): CA 45.553 45.553 43.717 1.837 RESID 71 (G): H 7.692 7.692 7.428 0.264 RESID 72 (S): N 114.540 114.540 114.511 0.029 RESID 72 (S): HA 4.625 4.625 4.618 0.007 RESID 72 (S): CA 57.319 57.319 56.939 0.380 RESID 72 (S): CB 64.599 64.599 65.637 -1.038 RESID 72 (S): H 8.045 8.045 7.848 0.197 RESID 73 (E): N 124.228 124.228 121.423 2.805 RESID 73 (E): HA 4.087 4.087 4.083 0.004 RESID 73 (E): CA 59.380 59.380 59.801 -0.421 RESID 73 (E): CB 29.302 29.302 29.555 -0.253 RESID 73 (E): H 9.092 9.092 8.975 0.117 RESID 74 (E): N 120.165 120.165 119.246 0.919 RESID 74 (E): HA 4.289 4.289 4.350 -0.061 RESID 74 (E): CA 60.228 60.228 59.048 1.180 RESID 74 (E): CB 29.462 29.462 29.856 -0.394 RESID 74 (E): H 8.665 8.665 7.788 0.877 RESID 75 (L): N 121.415 121.415 121.246 0.169 RESID 75 (L): HA 4.161 4.161 4.021 0.140 RESID 75 (L): CA 57.953 57.953 57.977 -0.024 RESID 75 (L): CB 41.268 41.268 42.065 -0.796 RESID 75 (L): H 7.765 7.765 7.469 0.296 RESID 76 (R): N 119.228 119.228 119.122 0.106 RESID 76 (R): HA 3.933 3.933 3.877 0.056 RESID 76 (R): CA 59.682 59.682 60.220 -0.538 RESID 76 (R): CB 29.197 29.197 30.258 -1.061 RESID 76 (R): H 7.868 7.868 8.553 -0.685 RESID 77 (S): N 114.228 114.228 115.866 -1.638 RESID 77 (S): HA 4.263 4.263 4.121 0.142 RESID 77 (S): CA 62.668 62.668 61.897 0.771 RESID 77 (S): CB 62.849 62.849 63.050 -0.202 RESID 77 (S): H 8.576 8.576 7.875 0.701 RESID 78 (L): N 125.790 125.790 123.112 2.678 RESID 78 (L): HA 4.421 4.421 4.295 0.126 RESID 78 (L): CA 58.962 58.962 57.972 0.990 RESID 78 (L): CB 42.043 42.043 41.249 0.794 RESID 78 (L): H 8.458 8.458 7.683 0.775 RESID 79 (Y): N 119.852 119.852 119.505 0.347 RESID 79 (Y): HA 3.661 3.661 3.984 -0.323 RESID 79 (Y): CA 62.802 62.802 62.143 0.659 RESID 79 (Y): CB 39.194 39.194 38.165 1.029 RESID 79 (Y): H 8.694 8.694 8.450 0.244 RESID 80 (N): N 117.040 117.040 117.723 -0.683 RESID 80 (N): HA 4.284 4.284 4.453 -0.169 RESID 80 (N): CA 55.787 55.787 56.852 -1.065 RESID 80 (N): CB 37.839 37.839 38.465 -0.626 RESID 80 (N): H 8.871 8.871 8.161 0.710 RESID 81 (T): N 115.790 115.790 118.420 -2.630 RESID 81 (T): HA 3.945 3.945 4.200 -0.255 RESID 81 (T): CA 67.855 67.855 67.568 0.287 RESID 81 (T): CB 69.140 69.140 69.241 -0.101 RESID 81 (T): H 8.119 8.119 8.073 0.046 RESID 82 (I): N 121.102 121.102 121.367 -0.265 RESID 82 (I): HA 3.668 3.668 3.733 -0.065 RESID 82 (I): CA 64.520 64.520 65.462 -0.942 RESID 82 (I): CB 36.486 36.486 37.343 -0.857 RESID 82 (I): H 8.090 8.090 8.741 -0.651 RESID 83 (A): N 125.165 125.165 123.036 2.129 RESID 83 (A): HA 3.891 3.891 3.865 0.026 RESID 83 (A): CA 55.855 55.855 55.241 0.614 RESID 83 (A): CB 17.848 17.848 17.977 -0.129 RESID 83 (A): H 8.782 8.782 7.417 1.365 RESID 84 (V): N 117.665 117.665 118.841 -1.176 RESID 84 (V): HA 3.328 3.328 3.645 -0.317 RESID 84 (V): CA 67.465 67.465 66.148 1.317 RESID 84 (V): CB 30.695 30.695 30.570 0.125 RESID 84 (V): H 7.795 7.795 7.599 0.196 RESID 85 (L): N 122.040 122.040 121.229 0.811 RESID 85 (L): HA 3.815 3.815 3.793 0.022 RESID 85 (L): CA 58.310 58.310 58.761 -0.452 RESID 85 (L): CB 42.148 42.148 41.632 0.516 RESID 85 (L): H 8.163 8.163 8.346 -0.183 RESID 86 (Y): N 118.915 118.915 120.065 -1.150 RESID 86 (Y): HA 3.912 3.912 4.086 -0.174 RESID 86 (Y): CA 62.818 62.818 61.929 0.889 RESID 86 (Y): CB 38.287 38.287 38.110 0.177 RESID 86 (Y): H 9.062 9.062 8.276 0.786 RESID 87 (C): N 116.102 116.102 117.396 -1.294 RESID 87 (C): HA 3.794 3.794 3.859 -0.065 RESID 87 (C): CA 65.966 65.966 65.222 0.744 RESID 87 (C): CB 46.557 46.557 27.494 19.063 RESID 87 (C): H 7.515 7.515 8.329 -0.814 RESID 88 (V): N 119.978 119.978 120.491 -0.513 RESID 88 (V): HA 3.878 3.878 3.859 0.019 RESID 88 (V): CA 66.446 66.446 66.351 0.095 RESID 88 (V): CB 31.496 31.496 31.499 -0.003 RESID 88 (V): H 8.448 8.448 7.771 0.677 RESID 89 (H): N 118.915 118.915 116.064 2.851 RESID 89 (H): HA 4.875 4.875 4.616 0.259 RESID 89 (H): CA 57.120 57.120 57.676 -0.556 RESID 89 (H): CB 29.083 29.083 29.219 -0.136 RESID 89 (H): H 8.797 8.797 8.038 0.759 RESID 90 (Q): N 116.728 116.728 117.731 -1.003 RESID 90 (Q): HA 4.385 4.385 4.206 0.179 RESID 90 (Q): CA 55.289 55.289 56.990 -1.701 RESID 90 (Q): CB 30.952 30.952 29.878 1.074 RESID 90 (Q): H 7.986 7.986 7.715 0.271 RESID 91 (R): N 115.165 115.165 115.903 -0.738 RESID 91 (R): HA 4.013 4.013 4.400 -0.387 RESID 91 (R): CA 57.183 57.183 56.175 1.008 RESID 91 (R): CB 26.049 26.049 31.146 -5.097 RESID 91 (R): H 7.883 7.883 7.865 0.018 RESID 92 (I): N 120.087 120.087 121.591 -1.504 RESID 92 (I): HA 3.985 3.985 4.284 -0.299 RESID 92 (I): CA 60.656 60.656 60.622 0.034 RESID 92 (I): CB 38.930 38.930 41.132 -2.202 RESID 92 (I): H 8.335 8.335 8.443 -0.108 RESID 93 (D): N 129.228 129.228 125.088 4.140 RESID 93 (D): HA 4.485 4.485 4.732 -0.247 RESID 93 (D): CA 55.043 55.043 52.861 2.182 RESID 93 (D): CB 40.396 40.396 40.423 -0.027 RESID 93 (D): H 8.620 8.620 8.635 -0.015 RESID 94 (V): N 115.790 115.790 113.993 1.797 RESID 94 (V): HA 4.633 4.633 3.871 0.762 RESID 94 (V): CA 59.120 59.120 62.373 -3.253 RESID 94 (V): CB 35.512 35.512 32.504 3.008 RESID 94 (V): H 7.751 7.751 7.512 0.239 RESID 95 (K): N 118.915 118.915 119.298 -0.383 RESID 95 (K): HA 4.393 4.393 4.185 0.208 RESID 95 (K): CA 56.671 56.671 58.271 -1.600 RESID 95 (K): CB 34.008 34.008 32.919 1.089 RESID 95 (K): H 9.239 9.239 8.802 0.437 RESID 96 (D): N 112.040 112.040 112.830 -0.790 RESID 96 (D): HA 5.562 5.562 5.349 0.213 RESID 96 (D): CA 52.829 52.829 52.452 0.377 RESID 96 (D): CB 44.604 44.604 43.554 1.050 RESID 96 (D): H 7.412 7.412 7.656 -0.244 RESID 97 (T): N 109.540 109.540 114.951 -5.411 RESID 97 (T): HA 3.661 3.661 3.978 -0.317 RESID 97 (T): CA 65.947 65.947 66.143 -0.196 RESID 97 (T): CB 70.285 70.285 68.785 1.500 RESID 97 (T): H 7.250 7.250 8.306 -1.056 RESID 98 (K): N 121.102 121.102 122.339 -1.237 RESID 98 (K): HA 3.945 3.945 3.950 -0.005 RESID 98 (K): CA 59.628 59.628 59.929 -0.301 RESID 98 (K): CB 31.927 31.927 31.983 -0.056 RESID 98 (K): H 7.868 7.868 8.356 -0.488 RESID 99 (E): N 119.228 119.228 118.638 0.590 RESID 99 (E): HA 4.077 4.077 4.014 0.063 RESID 99 (E): CA 59.795 59.795 59.486 0.309 RESID 99 (E): CB 30.246 30.246 29.315 0.931 RESID 99 (E): H 8.384 8.384 8.459 -0.075 RESID 100 (A): N 118.915 118.915 122.540 -3.625 RESID 100 (A): HA 4.386 4.386 4.101 0.285 RESID 100 (A): CA 55.396 55.396 54.902 0.494 RESID 100 (A): CB 19.759 19.759 18.582 1.177 RESID 100 (A): H 7.382 7.382 7.394 -0.012 RESID 101 (L): N 117.978 117.978 118.435 -0.457 RESID 101 (L): HA 4.020 4.020 3.809 0.211 RESID 101 (L): CA 57.975 57.975 58.114 -0.139 RESID 101 (L): CB 41.493 41.493 41.471 0.022 RESID 101 (L): H 8.119 8.119 8.467 -0.348 RESID 102 (D): N 120.478 120.478 118.304 2.174 RESID 102 (D): HA 4.367 4.367 4.389 -0.022 RESID 102 (D): CA 57.352 57.352 57.295 0.057 RESID 102 (D): CB 39.722 39.722 40.834 -1.112 RESID 102 (D): H 8.679 8.679 7.859 0.820 RESID 103 (K): N 120.165 120.165 119.669 0.496 RESID 103 (K): HA 4.164 4.164 4.122 0.042 RESID 103 (K): CA 58.364 58.364 58.747 -0.383 RESID 103 (K): CB 31.532 31.532 32.284 -0.752 RESID 103 (K): H 8.207 8.207 7.671 0.536 RESID 104 (I): N 119.852 119.852 119.705 0.147 RESID 104 (I): HA 3.810 3.810 3.730 0.080 RESID 104 (I): CA 64.608 64.608 64.049 0.559 RESID 104 (I): CB 37.434 37.434 36.884 0.550 RESID 104 (I): H 8.163 8.163 7.671 0.492 RESID 105 (E): N 121.415 121.415 119.521 1.894 RESID 105 (E): HA 4.035 4.035 4.053 -0.018 RESID 105 (E): CA 59.634 59.634 59.527 0.107 RESID 105 (E): CB 32.756 32.756 29.513 3.243 RESID 105 (E): H 8.001 8.001 7.859 0.142 RESID 106 (E): N 119.228 119.228 118.735 0.493 RESID 106 (E): HA 4.090 4.090 4.221 -0.131 RESID 106 (E): CA 59.267 59.267 58.621 0.646 RESID 106 (E): CB 29.597 29.597 29.840 -0.243 RESID 106 (E): H 8.031 8.031 7.578 0.453 RESID 107 (E): N 118.915 118.915 118.827 0.088 RESID 107 (E): HA 4.073 4.073 4.300 -0.227 RESID 107 (E): CA 59.341 59.341 58.794 0.547 RESID 107 (E): CB 29.870 29.870 30.067 -0.197 RESID 107 (E): H 8.016 8.016 7.689 0.327 RESID 108 (Q): N 118.290 118.290 119.552 -1.262 RESID 108 (Q): HA 4.147 4.147 3.994 0.153 RESID 108 (Q): CA 58.407 58.407 58.679 -0.272 RESID 108 (Q): CB 28.845 28.845 27.909 0.936 RESID 108 (Q): H 8.252 8.252 8.499 -0.247 RESID 109 (N): N 118.290 118.290 118.071 0.219 RESID 109 (N): HA 4.617 4.617 4.427 0.190 RESID 109 (N): CA 54.882 54.882 55.887 -1.005 RESID 109 (N): CB 38.525 38.525 38.365 0.160 RESID 109 (N): H 8.252 8.252 7.855 0.397 RESID 110 (K): N 120.478 120.478 118.059 2.419 RESID 110 (K): HA 4.230 4.230 4.022 0.208 RESID 110 (K): CA 58.311 58.311 59.122 -0.811 RESID 110 (K): CB 32.691 32.691 32.190 0.501 RESID 110 (K): H 8.031 8.031 7.821 0.210 RESID 111 (S): N 114.540 114.540 113.704 0.836 RESID 111 (S): HA 4.368 4.368 4.315 0.053 RESID 111 (S): CA 59.764 59.764 60.766 -1.002 RESID 111 (S): CB 63.442 63.442 63.184 0.258 RESID 111 (S): H 8.031 8.031 7.940 0.091 RESID 112 (K): N 122.040 122.040 121.754 0.286 RESID 112 (K): HA 4.245 4.245 4.121 0.124 RESID 112 (K): CA 57.329 57.329 58.257 -0.928 RESID 112 (K): CB 32.775 32.775 32.369 0.406 RESID 112 (K): H 7.957 7.957 7.762 0.195 RESID 113 (K): N 120.790 120.790 119.609 1.181 RESID 113 (K): HA 4.150 4.150 4.126 0.024 RESID 113 (K): CA 59.134 59.134 58.765 0.369 RESID 113 (K): CB 32.766 32.766 32.375 0.391 RESID 113 (K): H 8.016 8.016 7.570 0.446 RESID 114 (K): N 121.728 121.728 118.196 3.532 RESID 114 (K): HA 4.263 4.263 4.117 0.146 RESID 114 (K): CA 57.185 57.185 58.524 -1.339 RESID 114 (K): CB 32.857 32.857 32.735 0.122 RESID 114 (K): H 8.119 8.119 7.685 0.434 RESID 115 (A): N 124.228 124.228 119.627 4.601 RESID 115 (A): HA 4.268 4.268 4.561 -0.293 RESID 115 (A): CA 53.035 53.035 51.376 1.659 RESID 115 (A): CB 19.038 19.038 18.950 0.088 RESID 115 (A): H 8.178 8.178 7.145 1.033 RESID 116 (Q): N 119.228 119.228 118.469 0.759 RESID 116 (Q): HA 4.248 4.248 4.433 -0.185 RESID 116 (Q): CA 56.549 56.549 55.689 0.860 RESID 116 (Q): H 8.237 8.237 7.513 0.724 RESID 117 (Q): N 120.478 120.478 116.936 3.542 RESID 117 (Q): HA 4.269 4.269 4.351 -0.082 RESID 117 (Q): CA 56.324 56.324 57.492 -1.168 RESID 117 (Q): CB 29.606 29.606 28.651 0.955 RESID 117 (Q): H 8.266 8.266 8.191 0.075 RESID 118 (A): N 124.852 124.852 122.666 2.186 RESID 118 (A): HA 4.276 4.276 4.471 -0.195 RESID 118 (A): CA 52.837 52.837 52.450 0.387 RESID 118 (A): CB 19.062 19.062 19.205 -0.143 RESID 118 (A): H 8.266 8.266 8.270 -0.004 RESID 119 (A): N 122.978 122.978 120.736 2.242 RESID 119 (A): HA 4.294 4.294 4.335 -0.041 RESID 119 (A): CA 52.637 52.637 51.931 0.706 RESID 119 (A): CB 19.201 19.201 16.807 2.394 RESID 119 (A): H 8.163 8.163 8.540 -0.377 RESID 120 (A): N 122.665 122.665 122.588 0.077 RESID 120 (A): HA 4.277 4.277 4.453 -0.176 RESID 120 (A): CA 52.736 52.736 52.732 0.004 RESID 120 (A): CB 19.167 19.167 20.485 -1.318 RESID 120 (A): H 8.163 8.163 7.852 0.311 RESID 121 (D): N 119.228 119.228 121.860 -2.632 RESID 121 (D): HA 4.682 4.682 4.736 -0.054 RESID 121 (D): CA 54.264 54.264 54.299 -0.035 RESID 121 (D): CB 41.128 41.128 39.131 1.997 RESID 121 (D): H 8.252 8.252 8.411 -0.159 RESID 122 (T): N 113.602 113.602 113.339 0.263 RESID 122 (T): HA 4.358 4.358 4.494 -0.136 RESID 122 (T): CA 61.971 61.971 61.063 0.908 RESID 122 (T): CB 69.586 69.586 69.997 -0.411 RESID 122 (T): H 8.075 8.075 7.623 0.452 RESID 123 (G): N 110.478 110.478 108.835 1.643 RESID 123 (G): CA 45.603 45.603 45.069 0.534 RESID 123 (G): H 8.414 8.414 8.289 0.125 RESID 124 (N): N 118.602 118.602 117.973 0.629 RESID 124 (N): HA 4.608 4.608 4.841 -0.233 RESID 124 (N): CA 54.733 54.733 52.624 2.109 RESID 124 (N): CB 38.538 38.538 41.085 -2.547 RESID 124 (N): H 8.266 8.266 8.424 -0.158 RESID 125 (N): N 119.228 119.228 118.924 0.304 RESID 125 (N): HA 4.724 4.724 4.802 -0.078 RESID 125 (N): CA 53.453 53.453 52.843 0.610 RESID 125 (N): CB 38.813 38.813 39.254 -0.441 RESID 125 (N): H 8.443 8.443 8.392 0.051 RESID 126 (S): N 115.790 115.790 114.784 1.006 RESID 126 (S): HA 4.388 4.388 4.541 -0.153 RESID 126 (S): CA 58.851 58.851 57.573 1.278 RESID 126 (S): CB 63.926 63.926 64.035 -0.109 RESID 126 (S): H 8.266 8.266 8.252 0.014 RESID 127 (Q): N 121.728 121.728 123.858 -2.130 RESID 127 (Q): HA 4.323 4.323 4.390 -0.067 RESID 127 (Q): CA 56.223 56.223 55.410 0.813 RESID 127 (Q): CB 29.168 29.168 29.019 0.149 RESID 127 (Q): H 8.355 8.355 8.260 0.095 RESID 128 (V): N 119.852 119.852 116.396 3.456 RESID 128 (V): HA 4.109 4.109 4.260 -0.151 RESID 128 (V): CA 62.665 62.665 61.862 0.803 RESID 128 (V): CB 32.769 32.769 32.530 0.239 RESID 128 (V): H 7.986 7.986 8.336 -0.350 RESID 129 (S): N 117.978 117.978 116.810 1.168 RESID 129 (S): HA 4.136 4.136 4.747 -0.611 RESID 129 (S): CA 58.404 58.404 57.979 0.425 RESID 129 (S): CB 63.755 63.755 64.413 -0.658 RESID 129 (S): H 8.252 8.252 8.367 -0.115 RESID 130 (Q): N 121.728 121.728 120.711 1.017 RESID 130 (Q): HA 4.355 4.355 4.353 0.002 RESID 130 (Q): CA 56.150 56.150 55.865 0.285 RESID 130 (Q): CB 29.373 29.373 29.223 0.150 RESID 130 (Q): H 8.355 8.355 8.458 -0.103 RESID 131 (N): N 118.290 118.290 117.663 0.627 RESID 131 (N): HA 4.632 4.632 4.649 -0.017 RESID 131 (N): CA 53.568 53.568 53.707 -0.139 RESID 131 (N): H 8.252 8.252 8.257 -0.005 N HA C CA CB H RESID 4 (R): -1.635 -0.036 ----- -0.124 1.952 0.018 RESID 5 (A): 1.894 -0.465 ----- 0.607 -0.120 0.779 RESID 6 (S): -0.564 0.012 ----- 0.831 -0.899 0.597 RESID 7 (V): 2.503 -0.467 ----- 2.592 0.094 -0.088 RESID 8 (L): -2.574 0.328 ----- -0.943 0.853 -0.223 RESID 9 (S): 0.242 0.064 ----- -0.233 0.328 0.393 RESID 10 (G): 0.616 ----- ----- 0.698 ----- 0.312 RESID 11 (G): 1.346 ----- ----- 0.275 ----- 0.978 RESID 12 (E): -1.872 -0.158 ----- 0.652 1.761 0.152 RESID 13 (L): -0.335 0.072 ----- -0.296 -0.886 0.045 RESID 14 (D): -2.921 0.038 ----- -0.671 0.210 -0.141 RESID 15 (K): -3.693 -0.074 ----- -0.158 0.431 -0.413 RESID 16 (W): 0.197 -0.097 ----- -0.737 1.792 0.045 RESID 17 (E): 12.007 0.319 ----- -1.805 0.259 -0.315 RESID 18 (K): -2.925 0.329 ----- -1.694 0.614 -0.119 RESID 19 (I): 3.143 -0.310 ----- -0.267 0.707 -0.397 RESID 20 (R): 0.893 -0.133 ----- 1.690 -0.089 -0.622 RESID 21 (L): 0.809 -0.416 ----- 1.785 -0.603 0.115 RESID 22 (R): 4.143 0.199 ----- -0.722 -0.578 1.330 RESID 23 (P): ----- -0.182 ----- -0.759 -0.627 ----- RESID 24 (G): 4.125 ----- ----- 1.429 ----- 1.063 RESID 25 (G): 0.504 ----- ----- -0.387 ----- 0.681 RESID 26 (K): -1.434 -0.232 ----- 0.761 0.774 0.194 RESID 27 (K): -1.941 -0.211 ----- 1.830 -0.663 -0.053 RESID 28 (Q): 3.310 0.287 ----- -0.214 2.819 0.145 RESID 29 (Y): 0.369 -0.672 ----- 1.203 -2.218 -0.543 RESID 30 (K): -2.651 0.364 ----- -1.142 2.424 1.468 RESID 31 (L): 3.387 0.031 ----- 1.259 -0.763 1.200 RESID 32 (K): -3.480 0.217 ----- -0.320 -0.302 -0.228 RESID 33 (H): 2.402 -0.118 ----- 3.412 2.160 0.296 RESID 34 (I): -1.343 0.026 ----- -1.338 -0.837 0.296 RESID 35 (V): 2.668 -0.112 ----- 0.041 0.293 -0.856 RESID 36 (W): -2.426 0.002 ----- 0.198 -1.025 0.459 RESID 37 (A): 0.848 -0.316 ----- -0.136 -0.890 -0.038 RESID 38 (S): -2.706 -0.183 ----- 1.793 -0.189 0.753 RESID 39 (R): -1.095 0.064 ----- -0.367 0.050 -0.369 RESID 40 (E): 2.271 -0.122 ----- 0.675 0.662 0.399 RESID 41 (L): -4.056 -0.170 ----- 0.454 -1.916 0.117 RESID 42 (E): -0.964 0.112 ----- 0.501 0.398 -0.173 RESID 43 (R): 0.872 0.021 ----- 0.281 -0.524 0.299 RESID 44 (F): -0.771 -0.005 ----- 0.262 0.946 -0.153 RESID 45 (A): -1.122 0.075 ----- 0.043 -0.744 0.207 RESID 46 (V): 0.918 -0.053 ----- -0.436 0.756 0.037 RESID 47 (N): -1.360 -0.094 ----- -1.839 -0.402 -0.492 RESID 48 (P): ----- -0.235 ----- 0.095 0.021 ----- RESID 49 (G): 0.651 ----- ----- 0.519 ----- 0.514 RESID 50 (L): 1.885 -0.150 ----- 1.052 -0.534 0.393 RESID 51 (L): -6.244 -0.004 ----- 0.047 -0.008 -0.037 RESID 52 (E): 0.648 -0.223 ----- 2.852 1.988 0.016 RESID 53 (T): 9.274 0.068 ----- -2.404 2.425 -0.112 RESID 54 (S): -4.560 -0.178 ----- 1.496 -0.386 0.516 RESID 55 (E): 0.639 -0.319 ----- 1.709 -1.006 1.380 RESID 56 (G): 2.618 ----- ----- 0.891 ----- 0.309 RESID 57 (C): -1.304 -0.196 ----- 0.767 19.717 0.060 RESID 58 (R): -0.079 -0.194 ----- 0.057 -0.618 0.627 RESID 59 (Q): 2.135 -0.030 ----- 0.682 -0.201 0.374 RESID 60 (I): 1.259 -0.145 ----- 0.782 -0.339 0.397 RESID 61 (L): -0.806 -0.221 ----- 0.775 -0.118 0.565 RESID 62 (G): -1.266 ----- ----- 0.711 ----- 0.049 RESID 63 (Q): 1.679 -0.216 ----- 1.056 -0.720 -0.096 RESID 64 (L): -1.572 0.107 ----- 0.044 2.206 0.795 RESID 65 (Q): 1.058 -0.169 ----- 1.942 -1.686 -0.068 RESID 66 (P): ----- 0.031 ----- 1.361 -0.143 ----- RESID 67 (S): -1.528 -0.186 ----- 2.200 1.742 0.180 RESID 68 (L): -0.828 -0.135 ----- 0.620 -0.030 0.408 RESID 69 (Q): -1.878 -0.084 ----- 0.650 -0.646 -0.322 RESID 70 (T): -4.265 0.028 ----- -0.303 0.512 -0.450 RESID 71 (G): -0.393 ----- ----- 1.837 ----- 0.264 RESID 72 (S): 0.029 0.007 ----- 0.380 -1.038 0.197 RESID 73 (E): 2.805 0.004 ----- -0.421 -0.253 0.117 RESID 74 (E): 0.919 -0.061 ----- 1.180 -0.394 0.877 RESID 75 (L): 0.169 0.140 ----- -0.024 -0.796 0.296 RESID 76 (R): 0.106 0.056 ----- -0.538 -1.061 -0.685 RESID 77 (S): -1.638 0.142 ----- 0.771 -0.202 0.701 RESID 78 (L): 2.678 0.126 ----- 0.990 0.794 0.775 RESID 79 (Y): 0.347 -0.323 ----- 0.659 1.029 0.244 RESID 80 (N): -0.683 -0.169 ----- -1.065 -0.626 0.710 RESID 81 (T): -2.630 -0.255 ----- 0.287 -0.101 0.046 RESID 82 (I): -0.265 -0.065 ----- -0.942 -0.857 -0.651 RESID 83 (A): 2.129 0.026 ----- 0.614 -0.129 1.365 RESID 84 (V): -1.176 -0.317 ----- 1.317 0.125 0.196 RESID 85 (L): 0.811 0.022 ----- -0.452 0.516 -0.183 RESID 86 (Y): -1.150 -0.174 ----- 0.889 0.177 0.786 RESID 87 (C): -1.294 -0.065 ----- 0.744 19.063 -0.814 RESID 88 (V): -0.513 0.019 ----- 0.095 -0.003 0.677 RESID 89 (H): 2.851 0.259 ----- -0.556 -0.136 0.759 RESID 90 (Q): -1.003 0.179 ----- -1.701 1.074 0.271 RESID 91 (R): -0.738 -0.387 ----- 1.008 -5.097 0.018 RESID 92 (I): -1.504 -0.299 ----- 0.034 -2.202 -0.108 RESID 93 (D): 4.140 -0.247 ----- 2.182 -0.027 -0.015 RESID 94 (V): 1.797 0.762 ----- -3.253 3.008 0.239 RESID 95 (K): -0.383 0.208 ----- -1.600 1.089 0.437 RESID 96 (D): -0.790 0.213 ----- 0.377 1.050 -0.244 RESID 97 (T): -5.411 -0.317 ----- -0.196 1.500 -1.056 RESID 98 (K): -1.237 -0.005 ----- -0.301 -0.056 -0.488 RESID 99 (E): 0.590 0.063 ----- 0.309 0.931 -0.075 RESID 100 (A): -3.625 0.285 ----- 0.494 1.177 -0.012 RESID 101 (L): -0.457 0.211 ----- -0.139 0.022 -0.348 RESID 102 (D): 2.174 -0.022 ----- 0.057 -1.112 0.820 RESID 103 (K): 0.496 0.042 ----- -0.383 -0.752 0.536 RESID 104 (I): 0.147 0.080 ----- 0.559 0.550 0.492 RESID 105 (E): 1.894 -0.018 ----- 0.107 3.243 0.142 RESID 106 (E): 0.493 -0.131 ----- 0.646 -0.243 0.453 RESID 107 (E): 0.088 -0.227 ----- 0.547 -0.197 0.327 RESID 108 (Q): -1.262 0.153 ----- -0.272 0.936 -0.247 RESID 109 (N): 0.219 0.190 ----- -1.005 0.160 0.397 RESID 110 (K): 2.419 0.208 ----- -0.811 0.501 0.210 RESID 111 (S): 0.836 0.053 ----- -1.002 0.258 0.091 RESID 112 (K): 0.286 0.124 ----- -0.928 0.406 0.195 RESID 113 (K): 1.181 0.024 ----- 0.369 0.391 0.446 RESID 114 (K): 3.532 0.146 ----- -1.339 0.122 0.434 RESID 115 (A): 4.601 -0.293 ----- 1.659 0.088 1.033 RESID 116 (Q): 0.759 -0.185 ----- 0.860 ----- 0.724 RESID 117 (Q): 3.542 -0.082 ----- -1.168 0.955 0.075 RESID 118 (A): 2.186 -0.195 ----- 0.387 -0.143 -0.004 RESID 119 (A): 2.242 -0.041 ----- 0.706 2.394 -0.377 RESID 120 (A): 0.077 -0.176 ----- 0.004 -1.318 0.311 RESID 121 (D): -2.632 -0.054 ----- -0.035 1.997 -0.159 RESID 122 (T): 0.263 -0.136 ----- 0.908 -0.411 0.452 RESID 123 (G): 1.643 ----- ----- 0.534 ----- 0.125 RESID 124 (N): 0.629 -0.233 ----- 2.109 -2.547 -0.158 RESID 125 (N): 0.304 -0.078 ----- 0.610 -0.441 0.051 RESID 126 (S): 1.006 -0.153 ----- 1.278 -0.109 0.014 RESID 127 (Q): -2.130 -0.067 ----- 0.813 0.149 0.095 RESID 128 (V): 3.456 -0.151 ----- 0.803 0.239 -0.350 RESID 129 (S): 1.168 -0.611 ----- 0.425 -0.658 -0.115 RESID 130 (Q): 1.017 0.002 ----- 0.285 0.150 -0.103 RESID 131 (N): 0.627 -0.017 ----- -0.139 ----- -0.005 DATA CS_STAT_INFO N RMS: 2.474 ppm Count: 126 Average Difference: -0.255 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 138 Average Difference: 0.033 +/- 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: 1.080 ppm Count: 129 Average Difference: -0.282 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 2.789 ppm Count: 118 Average Difference: -0.418 +/- 2.769 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 126 Average Difference: -0.184 +/- 0.471 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 124.862 -1.020 RESID 3 (A): HA 4.328 4.328 5.287 -0.959 RESID 3 (A): CA 52.537 52.537 51.205 1.332 RESID 3 (A): CB 17.251 17.251 21.131 -3.880 RESID 3 (A): H 8.183 8.183 8.819 -0.636 RESID 4 (R): N 120.165 120.165 119.824 0.341 RESID 4 (R): HA 4.256 4.256 4.504 -0.248 RESID 4 (R): CA 55.965 55.965 55.819 0.146 RESID 4 (R): CB 30.961 30.961 31.263 -0.302 RESID 4 (R): H 8.429 8.429 8.692 -0.263 RESID 5 (A): N 125.165 125.165 123.465 1.700 RESID 5 (A): HA 4.282 4.282 4.625 -0.343 RESID 5 (A): CA 52.371 52.371 51.937 0.434 RESID 5 (A): CB 19.672 19.672 19.915 -0.243 RESID 5 (A): H 8.370 8.370 8.408 -0.038 RESID 6 (S): N 114.540 114.540 120.120 -5.580 RESID 6 (S): HA 4.479 4.479 4.651 -0.172 RESID 6 (S): CA 57.804 57.804 57.734 0.070 RESID 6 (S): CB 64.034 64.034 62.782 1.252 RESID 6 (S): H 8.134 8.134 8.545 -0.411 RESID 7 (V): N 121.415 121.415 124.311 -2.896 RESID 7 (V): HA 3.617 3.617 3.868 -0.251 RESID 7 (V): CA 65.711 65.711 64.423 1.288 RESID 7 (V): CB 31.936 31.936 32.136 -0.201 RESID 7 (V): H 8.119 8.119 8.097 0.022 RESID 8 (L): N 115.478 115.478 118.277 -2.799 RESID 8 (L): HA 4.932 4.932 4.653 0.279 RESID 8 (L): CA 52.507 52.507 53.647 -1.140 RESID 8 (L): CB 44.303 44.303 42.842 1.461 RESID 8 (L): H 7.382 7.382 7.588 -0.206 RESID 9 (S): N 118.290 118.290 118.418 -0.128 RESID 9 (S): HA 4.606 4.606 4.584 0.022 RESID 9 (S): CA 57.197 57.197 57.574 -0.377 RESID 9 (S): CB 65.426 65.426 65.474 -0.048 RESID 9 (S): H 9.166 9.166 8.929 0.237 RESID 10 (G): N 109.228 109.228 108.878 0.350 RESID 10 (G): CA 47.674 47.674 46.998 0.676 RESID 10 (G): H 8.959 8.959 8.684 0.275 RESID 11 (G): N 111.102 111.102 109.917 1.185 RESID 11 (G): CA 46.661 46.661 46.450 0.211 RESID 11 (G): H 8.782 8.782 7.797 0.985 RESID 12 (E): N 120.165 120.165 122.153 -1.988 RESID 12 (E): HA 3.950 3.950 4.001 -0.051 RESID 12 (E): CA 59.096 59.096 58.774 0.322 RESID 12 (E): CB 31.290 31.290 29.515 1.774 RESID 12 (E): H 7.751 7.751 7.498 0.253 RESID 13 (L): N 121.415 121.415 121.454 -0.039 RESID 13 (L): HA 4.108 4.108 4.024 0.084 RESID 13 (L): CA 58.062 58.062 58.256 -0.194 RESID 13 (L): CB 40.936 40.936 41.750 -0.814 RESID 13 (L): H 8.340 8.340 8.503 -0.163 RESID 14 (D): N 116.415 116.415 119.209 -2.794 RESID 14 (D): HA 4.393 4.393 4.339 0.054 RESID 14 (D): CA 57.136 57.136 57.832 -0.696 RESID 14 (D): CB 41.086 41.086 40.911 0.175 RESID 14 (D): H 7.574 7.574 7.793 -0.219 RESID 15 (K): N 115.478 115.478 119.820 -4.342 RESID 15 (K): HA 4.046 4.046 4.088 -0.042 RESID 15 (K): CA 58.402 58.402 59.630 -1.228 RESID 15 (K): CB 32.359 32.359 32.343 0.017 RESID 15 (K): H 7.117 7.117 7.432 -0.315 RESID 16 (W): N 121.693 121.693 121.426 0.267 RESID 16 (W): HA 4.025 4.025 4.101 -0.076 RESID 16 (W): CA 60.286 60.286 60.967 -0.680 RESID 16 (W): CB 31.113 31.113 29.466 1.647 RESID 16 (W): H 8.646 8.646 8.634 0.012 RESID 17 (E): N 127.710 127.710 115.594 12.116 RESID 17 (E): HA 4.691 4.691 4.435 0.256 RESID 17 (E): CA 56.769 56.769 58.521 -1.752 RESID 17 (E): CB 29.745 29.745 29.572 0.173 RESID 17 (E): H 7.571 7.571 8.051 -0.480 RESID 18 (K): N 115.790 115.790 118.385 -2.595 RESID 18 (K): HA 4.497 4.497 4.182 0.315 RESID 18 (K): CA 55.569 55.569 57.453 -1.884 RESID 18 (K): CB 33.939 33.939 33.398 0.541 RESID 18 (K): H 7.456 7.456 7.551 -0.095 RESID 19 (I): N 124.228 124.228 119.785 4.443 RESID 19 (I): HA 3.557 3.557 3.857 -0.300 RESID 19 (I): CA 63.120 63.120 63.631 -0.511 RESID 19 (I): CB 38.182 38.182 37.487 0.695 RESID 19 (I): H 7.633 7.633 8.057 -0.424 RESID 20 (R): N 125.790 125.790 125.282 0.508 RESID 20 (R): HA 4.428 4.428 4.550 -0.122 RESID 20 (R): CA 56.495 56.495 55.270 1.225 RESID 20 (R): CB 31.537 31.537 31.285 0.253 RESID 20 (R): H 8.031 8.031 8.438 -0.407 RESID 21 (L): N 120.165 120.165 120.281 -0.116 RESID 21 (L): HA 3.446 3.446 3.892 -0.446 RESID 21 (L): CA 58.235 58.235 56.826 1.409 RESID 21 (L): CB 41.535 41.535 42.156 -0.621 RESID 21 (L): H 7.810 7.810 8.053 -0.243 RESID 22 (R): N 119.540 119.540 116.592 2.948 RESID 22 (R): HA 4.845 4.845 4.570 0.275 RESID 22 (R): CA 52.844 52.844 54.163 -1.319 RESID 22 (R): CB 31.617 31.617 30.836 0.781 RESID 22 (R): H 8.974 8.974 7.774 1.200 RESID 23 (P): HA 4.360 4.360 4.598 -0.238 RESID 23 (P): CA 63.436 63.436 64.473 -1.037 RESID 23 (P): CB 31.565 31.565 32.154 -0.589 RESID 24 (G): N 112.665 112.665 106.253 6.412 RESID 24 (G): CA 45.805 45.805 44.586 1.219 RESID 24 (G): H 9.138 9.138 8.042 1.096 RESID 25 (G): N 107.978 107.978 108.872 -0.894 RESID 25 (G): CA 44.572 44.572 44.630 -0.058 RESID 25 (G): H 8.134 8.134 7.239 0.895 RESID 26 (K): N 117.665 117.665 119.470 -1.805 RESID 26 (K): HA 4.264 4.264 4.503 -0.239 RESID 26 (K): CA 56.853 56.853 56.250 0.603 RESID 26 (K): CB 34.056 34.056 32.525 1.531 RESID 26 (K): H 8.665 8.665 8.288 0.377 RESID 27 (K): N 117.925 117.925 119.576 -1.651 RESID 27 (K): HA 4.311 4.311 4.587 -0.276 RESID 27 (K): CA 57.211 57.211 54.977 2.234 RESID 27 (K): CB 33.878 33.878 34.508 -0.630 RESID 27 (K): H 7.817 7.817 7.800 0.017 RESID 28 (Q): N 122.978 122.978 118.160 4.818 RESID 28 (Q): HA 4.816 4.816 4.438 0.378 RESID 28 (Q): CA 54.473 54.473 54.660 -0.187 RESID 28 (Q): CB 34.054 34.054 30.860 3.194 RESID 28 (Q): H 8.458 8.458 8.333 0.125 RESID 29 (Y): N 119.540 119.540 120.090 -0.550 RESID 29 (Y): HA 3.732 3.732 4.483 -0.751 RESID 29 (Y): CA 61.010 61.010 59.014 1.996 RESID 29 (Y): CB 37.216 37.216 39.469 -2.253 RESID 29 (Y): H 7.824 7.824 8.730 -0.906 RESID 30 (K): N 117.978 117.978 121.131 -3.153 RESID 30 (K): HA 5.216 5.216 4.933 0.283 RESID 30 (K): CA 54.065 54.065 55.302 -1.237 RESID 30 (K): CB 38.588 38.588 36.228 2.360 RESID 30 (K): H 10.610 10.610 9.127 1.483 RESID 31 (L): N 128.602 128.602 124.387 4.215 RESID 31 (L): HA 4.181 4.181 4.015 0.166 RESID 31 (L): CA 59.234 59.234 58.336 0.899 RESID 31 (L): CB 41.002 41.002 41.670 -0.668 RESID 31 (L): H 9.991 9.991 8.837 1.154 RESID 32 (K): N 115.165 115.165 119.180 -4.015 RESID 32 (K): HA 4.145 4.145 3.925 0.220 RESID 32 (K): CA 59.097 59.097 59.439 -0.342 RESID 32 (K): CB 31.559 31.559 31.926 -0.367 RESID 32 (K): H 8.399 8.399 8.555 -0.156 RESID 33 (H): N 119.540 119.540 116.999 2.541 RESID 33 (H): HA 4.604 4.604 4.671 -0.067 RESID 33 (H): CA 62.891 62.891 59.727 3.164 RESID 33 (H): CB 32.784 32.784 30.467 2.317 RESID 33 (H): H 8.193 8.193 7.936 0.257 RESID 34 (I): N 119.540 119.540 120.968 -1.428 RESID 34 (I): HA 3.794 3.794 3.904 -0.110 RESID 34 (I): CA 63.848 63.848 64.801 -0.953 RESID 34 (I): CB 36.979 36.979 37.559 -0.580 RESID 34 (I): H 7.898 7.898 7.490 0.408 RESID 35 (V): N 122.040 122.040 118.907 3.133 RESID 35 (V): HA 3.612 3.612 3.794 -0.182 RESID 35 (V): CA 66.746 66.746 66.413 0.333 RESID 35 (V): CB 32.142 32.142 31.247 0.895 RESID 35 (V): H 7.706 7.706 8.562 -0.856 RESID 36 (W): N 119.986 119.986 122.311 -2.325 RESID 36 (W): HA 4.233 4.233 4.205 0.028 RESID 36 (W): CA 62.110 62.110 62.107 0.003 RESID 36 (W): CB 28.412 28.412 29.284 -0.872 RESID 36 (W): H 8.452 8.452 7.785 0.667 RESID 37 (A): N 120.478 120.478 120.295 0.183 RESID 37 (A): HA 3.390 3.390 3.607 -0.217 RESID 37 (A): CA 55.113 55.113 55.233 -0.121 RESID 37 (A): CB 17.430 17.430 18.179 -0.749 RESID 37 (A): H 8.311 8.311 8.289 0.022 RESID 38 (S): N 111.415 111.415 113.708 -2.293 RESID 38 (S): HA 3.906 3.906 4.057 -0.151 RESID 38 (S): CA 62.801 62.801 62.705 0.096 RESID 38 (S): CB 62.829 62.829 62.901 -0.072 RESID 38 (S): H 8.259 8.259 7.816 0.443 RESID 39 (R): N 119.852 119.852 121.238 -1.386 RESID 39 (R): HA 4.146 4.146 3.984 0.162 RESID 39 (R): CA 58.410 58.410 59.118 -0.708 RESID 39 (R): CB 30.008 30.008 30.008 0.000 RESID 39 (R): H 7.559 7.559 7.431 0.128 RESID 40 (E): N 121.102 121.102 119.546 1.556 RESID 40 (E): HA 3.787 3.787 3.727 0.060 RESID 40 (E): CA 58.281 58.281 58.634 -0.353 RESID 40 (E): CB 29.674 29.674 28.685 0.989 RESID 40 (E): H 8.222 8.222 7.376 0.846 RESID 41 (L): N 117.040 117.040 120.324 -3.284 RESID 41 (L): HA 3.953 3.953 4.079 -0.126 RESID 41 (L): CA 58.323 58.323 58.009 0.314 RESID 41 (L): CB 40.180 40.180 41.875 -1.695 RESID 41 (L): H 8.016 8.016 8.198 -0.182 RESID 42 (E): N 117.352 117.352 119.010 -1.658 RESID 42 (E): HA 4.127 4.127 3.992 0.135 RESID 42 (E): CA 59.571 59.571 59.400 0.171 RESID 42 (E): CB 29.665 29.665 29.180 0.485 RESID 42 (E): H 7.559 7.559 7.817 -0.258 RESID 43 (R): N 119.540 119.540 119.210 0.330 RESID 43 (R): HA 4.042 4.042 3.980 0.062 RESID 43 (R): CA 58.490 58.490 58.533 -0.043 RESID 43 (R): CB 29.665 29.665 29.987 -0.322 RESID 43 (R): H 7.647 7.647 7.277 0.370 RESID 44 (F): N 117.665 117.665 118.240 -0.575 RESID 44 (F): HA 4.614 4.614 4.666 -0.052 RESID 44 (F): CA 57.358 57.358 56.680 0.678 RESID 44 (F): CB 39.166 39.166 38.310 0.856 RESID 44 (F): H 7.529 7.529 7.614 -0.085 RESID 45 (A): N 118.915 118.915 119.473 -0.558 RESID 45 (A): HA 4.015 4.015 3.938 0.077 RESID 45 (A): CA 53.414 53.414 53.217 0.197 RESID 45 (A): CB 16.279 16.279 16.813 -0.534 RESID 45 (A): H 7.928 7.928 7.642 0.286 RESID 46 (V): N 119.540 119.540 118.538 1.002 RESID 46 (V): HA 4.095 4.095 4.164 -0.069 RESID 46 (V): CA 60.821 60.821 60.975 -0.154 RESID 46 (V): CB 33.366 33.366 33.369 -0.003 RESID 46 (V): H 7.765 7.765 7.607 0.158 RESID 47 (N): N 125.790 125.790 127.137 -1.347 RESID 47 (N): HA 4.646 4.646 4.714 -0.068 RESID 47 (N): CA 50.997 50.997 52.056 -1.060 RESID 47 (N): CB 39.086 39.086 38.022 1.065 RESID 47 (N): H 8.399 8.399 8.861 -0.462 RESID 48 (P): HA 4.222 4.222 4.403 -0.181 RESID 48 (P): CA 64.314 64.314 64.836 -0.522 RESID 48 (P): CB 31.740 31.740 31.966 -0.226 RESID 49 (G): N 108.290 108.290 107.902 0.388 RESID 49 (G): CA 46.530 46.530 46.479 0.051 RESID 49 (G): H 8.620 8.620 8.665 -0.045 RESID 50 (L): N 121.728 121.728 122.166 -0.438 RESID 50 (L): HA 4.146 4.146 4.018 0.128 RESID 50 (L): CA 57.241 57.241 56.838 0.403 RESID 50 (L): CB 41.563 41.563 41.714 -0.151 RESID 50 (L): H 7.765 7.765 7.519 0.246 RESID 51 (L): N 112.040 112.040 118.534 -6.494 RESID 51 (L): HA 4.238 4.238 4.198 0.040 RESID 51 (L): CA 56.507 56.507 56.741 -0.234 RESID 51 (L): CB 42.490 42.490 41.959 0.531 RESID 51 (L): H 7.412 7.412 7.797 -0.385 RESID 52 (E): N 114.540 114.540 117.249 -2.709 RESID 52 (E): HA 4.055 4.055 4.203 -0.148 RESID 52 (E): CA 58.384 58.384 56.817 1.567 RESID 52 (E): CB 31.058 31.058 30.154 0.904 RESID 52 (E): H 7.500 7.500 7.823 -0.323 RESID 53 (T): N 122.978 122.978 110.094 12.884 RESID 53 (T): HA 4.402 4.402 4.425 -0.023 RESID 53 (T): CA 58.306 58.306 60.057 -1.751 RESID 53 (T): CB 73.222 73.222 71.555 1.667 RESID 53 (T): H 7.235 7.235 7.282 -0.047 RESID 54 (S): N 119.228 119.228 121.475 -2.247 RESID 54 (S): HA 4.043 4.043 4.159 -0.116 RESID 54 (S): CA 62.657 62.657 61.883 0.774 RESID 54 (S): CB 62.562 62.562 62.812 -0.250 RESID 54 (S): H 9.313 9.313 8.875 0.438 RESID 55 (E): N 121.233 121.233 121.799 -0.566 RESID 55 (E): HA 4.069 4.069 4.295 -0.226 RESID 55 (E): CA 59.675 59.675 58.871 0.804 RESID 55 (E): CB 28.999 28.999 29.445 -0.446 RESID 55 (E): H 8.975 8.975 8.450 0.525 RESID 56 (G): N 110.790 110.790 107.892 2.898 RESID 56 (G): CA 47.866 47.866 47.270 0.596 RESID 56 (G): H 8.517 8.517 8.181 0.336 RESID 57 (C): N 118.602 118.602 119.633 -1.031 RESID 57 (C): HA 4.020 4.020 4.060 -0.040 RESID 57 (C): CA 64.602 64.602 64.121 0.481 RESID 57 (C): CB 47.795 47.795 27.419 20.376 RESID 57 (C): H 8.122 8.122 7.889 0.233 RESID 58 (R): N 119.540 119.540 119.634 -0.094 RESID 58 (R): HA 3.550 3.550 3.790 -0.240 RESID 58 (R): CA 59.707 59.707 59.598 0.109 RESID 58 (R): CB 29.449 29.449 29.533 -0.084 RESID 58 (R): H 8.488 8.488 7.996 0.492 RESID 59 (Q): N 119.852 119.852 117.853 1.999 RESID 59 (Q): HA 4.052 4.052 4.134 -0.082 RESID 59 (Q): CA 59.400 59.400 58.765 0.635 RESID 59 (Q): CB 28.234 28.234 28.457 -0.224 RESID 59 (Q): H 8.016 8.016 7.533 0.483 RESID 60 (I): N 120.790 120.790 120.544 0.246 RESID 60 (I): HA 3.611 3.611 3.776 -0.165 RESID 60 (I): CA 65.590 65.590 65.060 0.530 RESID 60 (I): CB 37.850 37.850 38.152 -0.302 RESID 60 (I): H 8.163 8.163 7.839 0.324 RESID 61 (L): N 118.915 118.915 119.714 -0.799 RESID 61 (L): HA 3.895 3.895 4.227 -0.332 RESID 61 (L): CA 58.654 58.654 57.960 0.694 RESID 61 (L): CB 40.776 40.776 41.353 -0.577 RESID 61 (L): H 8.370 8.370 8.784 -0.414 RESID 62 (G): N 104.332 104.332 107.138 -2.806 RESID 62 (G): CA 47.184 47.184 47.160 0.024 RESID 62 (G): H 7.883 7.883 8.396 -0.513 RESID 63 (Q): N 119.852 119.852 118.884 0.968 RESID 63 (Q): HA 4.152 4.152 4.426 -0.274 RESID 63 (Q): CA 57.994 57.994 56.781 1.213 RESID 63 (Q): CB 29.199 29.199 28.906 0.293 RESID 63 (Q): H 7.795 7.795 7.469 0.326 RESID 64 (L): N 117.040 117.040 120.580 -3.540 RESID 64 (L): HA 4.281 4.281 4.057 0.224 RESID 64 (L): CA 56.101 56.101 56.679 -0.578 RESID 64 (L): CB 44.243 44.243 42.031 2.212 RESID 64 (L): H 8.252 8.252 7.546 0.706 RESID 65 (Q): N 118.915 118.915 119.856 -0.941 RESID 65 (Q): HA 3.779 3.779 3.833 -0.054 RESID 65 (Q): CA 61.547 61.547 61.013 0.534 RESID 65 (Q): CB 25.864 25.864 26.890 -1.026 RESID 65 (Q): H 8.104 8.104 8.484 -0.380 RESID 66 (P): HA 4.383 4.383 4.325 0.058 RESID 66 (P): CA 65.917 65.917 64.904 1.013 RESID 66 (P): CB 31.099 31.099 31.200 -0.101 RESID 67 (S): N 111.415 111.415 113.355 -1.940 RESID 67 (S): HA 4.493 4.493 4.302 0.191 RESID 67 (S): CA 59.696 59.696 59.618 0.078 RESID 67 (S): CB 64.031 64.031 63.156 0.875 RESID 67 (S): H 7.824 7.824 7.438 0.386 RESID 68 (L): N 121.102 121.102 121.411 -0.309 RESID 68 (L): HA 3.816 3.816 3.810 0.006 RESID 68 (L): CA 57.948 57.948 57.895 0.053 RESID 68 (L): CB 41.769 41.769 41.439 0.330 RESID 68 (L): H 7.647 7.647 7.979 -0.332 RESID 69 (Q): N 116.415 116.415 119.595 -3.180 RESID 69 (Q): HA 4.069 4.069 4.062 0.007 RESID 69 (Q): CA 58.470 58.470 58.504 -0.034 RESID 69 (Q): CB 28.428 28.428 28.818 -0.390 RESID 69 (Q): H 8.060 8.060 8.375 -0.315 RESID 70 (T): N 106.728 106.728 109.698 -2.970 RESID 70 (T): HA 4.481 4.481 4.592 -0.111 RESID 70 (T): CA 61.291 61.291 60.529 0.762 RESID 70 (T): CB 69.415 69.415 68.540 0.875 RESID 70 (T): H 7.515 7.515 7.641 -0.126 RESID 71 (G): N 109.540 109.540 110.455 -0.915 RESID 71 (G): CA 45.553 45.553 44.368 1.185 RESID 71 (G): H 7.692 7.692 7.391 0.301 RESID 72 (S): N 114.540 114.540 115.138 -0.598 RESID 72 (S): HA 4.625 4.625 4.790 -0.165 RESID 72 (S): CA 57.319 57.319 56.840 0.479 RESID 72 (S): CB 64.599 64.599 65.056 -0.458 RESID 72 (S): H 8.045 8.045 7.908 0.137 RESID 73 (E): N 124.228 124.228 121.187 3.041 RESID 73 (E): HA 4.087 4.087 4.010 0.077 RESID 73 (E): CA 59.380 59.380 60.141 -0.761 RESID 73 (E): CB 29.302 29.302 29.641 -0.339 RESID 73 (E): H 9.092 9.092 8.948 0.144 RESID 74 (E): N 120.165 120.165 119.440 0.725 RESID 74 (E): HA 4.289 4.289 4.325 -0.036 RESID 74 (E): CA 60.228 60.228 59.759 0.469 RESID 74 (E): CB 29.462 29.462 29.687 -0.225 RESID 74 (E): H 8.665 8.665 7.788 0.877 RESID 75 (L): N 121.415 121.415 120.769 0.646 RESID 75 (L): HA 4.161 4.161 3.998 0.163 RESID 75 (L): CA 57.953 57.953 58.365 -0.412 RESID 75 (L): CB 41.268 41.268 41.954 -0.686 RESID 75 (L): H 7.765 7.765 7.594 0.171 RESID 76 (R): N 119.228 119.228 118.590 0.638 RESID 76 (R): HA 3.933 3.933 3.983 -0.050 RESID 76 (R): CA 59.682 59.682 59.235 0.447 RESID 76 (R): CB 29.197 29.197 29.556 -0.359 RESID 76 (R): H 7.868 7.868 8.401 -0.533 RESID 77 (S): N 114.228 114.228 115.964 -1.736 RESID 77 (S): HA 4.263 4.263 4.181 0.082 RESID 77 (S): CA 62.668 62.668 62.530 0.138 RESID 77 (S): CB 62.849 62.849 63.084 -0.235 RESID 77 (S): H 8.576 8.576 8.161 0.415 RESID 78 (L): N 125.790 125.790 123.230 2.560 RESID 78 (L): HA 4.421 4.421 4.306 0.115 RESID 78 (L): CA 58.962 58.962 58.035 0.927 RESID 78 (L): CB 42.043 42.043 41.258 0.785 RESID 78 (L): H 8.458 8.458 8.346 0.112 RESID 79 (Y): N 119.852 119.852 119.685 0.167 RESID 79 (Y): HA 3.661 3.661 4.027 -0.366 RESID 79 (Y): CA 62.802 62.802 61.981 0.821 RESID 79 (Y): CB 39.194 39.194 38.237 0.957 RESID 79 (Y): H 8.694 8.694 8.497 0.197 RESID 80 (N): N 117.040 117.040 117.883 -0.843 RESID 80 (N): HA 4.284 4.284 4.499 -0.215 RESID 80 (N): CA 55.787 55.787 56.075 -0.288 RESID 80 (N): CB 37.839 37.839 37.789 0.050 RESID 80 (N): H 8.871 8.871 8.062 0.809 RESID 81 (T): N 115.790 115.790 119.414 -3.624 RESID 81 (T): HA 3.945 3.945 4.307 -0.362 RESID 81 (T): CA 67.855 67.855 67.550 0.305 RESID 81 (T): CB 69.140 69.140 69.161 -0.021 RESID 81 (T): H 8.119 8.119 8.248 -0.129 RESID 82 (I): N 121.102 121.102 120.856 0.246 RESID 82 (I): HA 3.668 3.668 3.778 -0.110 RESID 82 (I): CA 64.520 64.520 65.405 -0.885 RESID 82 (I): CB 36.486 36.486 37.406 -0.920 RESID 82 (I): H 8.090 8.090 8.674 -0.584 RESID 83 (A): N 125.165 125.165 123.071 2.094 RESID 83 (A): HA 3.891 3.891 3.947 -0.056 RESID 83 (A): CA 55.855 55.855 55.047 0.808 RESID 83 (A): CB 17.848 17.848 18.101 -0.253 RESID 83 (A): H 8.782 8.782 7.313 1.469 RESID 84 (V): N 117.665 117.665 119.539 -1.874 RESID 84 (V): HA 3.328 3.328 3.626 -0.298 RESID 84 (V): CA 67.465 67.465 66.040 1.425 RESID 84 (V): CB 30.695 30.695 30.527 0.168 RESID 84 (V): H 7.795 7.795 7.679 0.116 RESID 85 (L): N 122.040 122.040 120.723 1.317 RESID 85 (L): HA 3.815 3.815 3.965 -0.150 RESID 85 (L): CA 58.310 58.310 58.584 -0.274 RESID 85 (L): CB 42.148 42.148 41.823 0.325 RESID 85 (L): H 8.163 8.163 8.228 -0.065 RESID 86 (Y): N 118.915 118.915 120.162 -1.247 RESID 86 (Y): HA 3.912 3.912 4.088 -0.176 RESID 86 (Y): CA 62.818 62.818 61.953 0.865 RESID 86 (Y): CB 38.287 38.287 38.123 0.164 RESID 86 (Y): H 9.062 9.062 7.945 1.117 RESID 87 (C): N 116.102 116.102 116.162 -0.060 RESID 87 (C): HA 3.794 3.794 3.937 -0.142 RESID 87 (C): CA 65.966 65.966 64.458 1.508 RESID 87 (C): CB 46.557 46.557 26.437 20.120 RESID 87 (C): H 7.515 7.515 8.398 -0.883 RESID 88 (V): N 119.978 119.978 119.753 0.225 RESID 88 (V): HA 3.878 3.878 3.777 0.101 RESID 88 (V): CA 66.446 66.446 65.383 1.063 RESID 88 (V): CB 31.496 31.496 31.343 0.153 RESID 88 (V): H 8.448 8.448 7.468 0.980 RESID 89 (H): N 118.915 118.915 116.462 2.453 RESID 89 (H): HA 4.875 4.875 4.459 0.416 RESID 89 (H): CA 57.120 57.120 57.303 -0.183 RESID 89 (H): CB 29.083 29.083 29.450 -0.367 RESID 89 (H): H 8.797 8.797 7.378 1.419 RESID 90 (Q): N 116.728 116.728 116.979 -0.251 RESID 90 (Q): HA 4.385 4.385 4.148 0.237 RESID 90 (Q): CA 55.289 55.289 57.251 -1.962 RESID 90 (Q): CB 30.952 30.952 29.826 1.126 RESID 90 (Q): H 7.986 7.986 7.983 0.003 RESID 91 (R): N 115.165 115.165 115.349 -0.184 RESID 91 (R): HA 4.013 4.013 4.303 -0.290 RESID 91 (R): CA 57.183 57.183 56.338 0.845 RESID 91 (R): CB 26.049 26.049 31.096 -5.047 RESID 91 (R): H 7.883 7.883 7.691 0.192 RESID 92 (I): N 120.087 120.087 122.370 -2.283 RESID 92 (I): HA 3.985 3.985 4.136 -0.151 RESID 92 (I): CA 60.656 60.656 62.446 -1.790 RESID 92 (I): CB 38.930 38.930 38.364 0.566 RESID 92 (I): H 8.335 8.335 7.798 0.537 RESID 93 (D): N 129.228 129.228 128.096 1.132 RESID 93 (D): HA 4.485 4.485 4.720 -0.235 RESID 93 (D): CA 55.043 55.043 52.446 2.597 RESID 93 (D): CB 40.396 40.396 40.339 0.057 RESID 93 (D): H 8.620 8.620 8.519 0.101 RESID 94 (V): N 115.790 115.790 117.319 -1.529 RESID 94 (V): HA 4.633 4.633 3.865 0.768 RESID 94 (V): CA 59.120 59.120 62.389 -3.269 RESID 94 (V): CB 35.512 35.512 32.501 3.011 RESID 94 (V): H 7.751 7.751 7.424 0.327 RESID 95 (K): N 118.915 118.915 121.097 -2.182 RESID 95 (K): HA 4.393 4.393 4.266 0.127 RESID 95 (K): CA 56.671 56.671 57.686 -1.015 RESID 95 (K): CB 34.008 34.008 32.898 1.111 RESID 95 (K): H 9.239 9.239 8.618 0.621 RESID 96 (D): N 112.040 112.040 114.407 -2.367 RESID 96 (D): HA 5.562 5.562 5.469 0.093 RESID 96 (D): CA 52.829 52.829 52.621 0.208 RESID 96 (D): CB 44.604 44.604 43.160 1.444 RESID 96 (D): H 7.412 7.412 7.670 -0.258 RESID 97 (T): N 109.540 109.540 114.406 -4.866 RESID 97 (T): HA 3.661 3.661 4.017 -0.356 RESID 97 (T): CA 65.947 65.947 67.331 -1.384 RESID 97 (T): CB 70.285 70.285 69.079 1.206 RESID 97 (T): H 7.250 7.250 8.276 -1.026 RESID 98 (K): N 121.102 121.102 122.067 -0.965 RESID 98 (K): HA 3.945 3.945 3.906 0.039 RESID 98 (K): CA 59.628 59.628 59.756 -0.128 RESID 98 (K): CB 31.927 31.927 32.298 -0.371 RESID 98 (K): H 7.868 7.868 8.037 -0.169 RESID 99 (E): N 119.228 119.228 118.475 0.753 RESID 99 (E): HA 4.077 4.077 4.033 0.044 RESID 99 (E): CA 59.795 59.795 59.349 0.446 RESID 99 (E): CB 30.246 30.246 29.228 1.018 RESID 99 (E): H 8.384 8.384 8.526 -0.142 RESID 100 (A): N 118.915 118.915 121.259 -2.344 RESID 100 (A): HA 4.386 4.386 4.129 0.257 RESID 100 (A): CA 55.396 55.396 55.046 0.350 RESID 100 (A): CB 19.759 19.759 18.511 1.248 RESID 100 (A): H 7.382 7.382 7.490 -0.108 RESID 101 (L): N 117.978 117.978 118.228 -0.250 RESID 101 (L): HA 4.020 4.020 3.968 0.052 RESID 101 (L): CA 57.975 57.975 57.622 0.353 RESID 101 (L): CB 41.493 41.493 41.729 -0.236 RESID 101 (L): H 8.119 8.119 7.596 0.523 RESID 102 (D): N 120.478 120.478 119.738 0.740 RESID 102 (D): HA 4.367 4.367 4.440 -0.073 RESID 102 (D): CA 57.352 57.352 57.602 -0.250 RESID 102 (D): CB 39.722 39.722 40.901 -1.179 RESID 102 (D): H 8.679 8.679 7.960 0.719 RESID 103 (K): N 120.165 120.165 120.187 -0.022 RESID 103 (K): HA 4.164 4.164 4.161 0.003 RESID 103 (K): CA 58.364 58.364 59.065 -0.701 RESID 103 (K): CB 31.532 31.532 32.589 -1.057 RESID 103 (K): H 8.207 8.207 7.901 0.306 RESID 104 (I): N 119.852 119.852 119.663 0.189 RESID 104 (I): HA 3.810 3.810 3.706 0.104 RESID 104 (I): CA 64.608 64.608 65.183 -0.575 RESID 104 (I): CB 37.434 37.434 37.726 -0.292 RESID 104 (I): H 8.163 8.163 7.920 0.243 RESID 105 (E): N 121.415 121.415 119.497 1.918 RESID 105 (E): HA 4.035 4.035 4.007 0.028 RESID 105 (E): CA 59.634 59.634 59.771 -0.137 RESID 105 (E): CB 32.756 32.756 29.373 3.383 RESID 105 (E): H 8.001 8.001 7.976 0.025 RESID 106 (E): N 119.228 119.228 118.681 0.547 RESID 106 (E): HA 4.090 4.090 4.105 -0.015 RESID 106 (E): CA 59.267 59.267 59.176 0.091 RESID 106 (E): CB 29.597 29.597 29.433 0.164 RESID 106 (E): H 8.031 8.031 8.075 -0.044 RESID 107 (E): N 118.915 118.915 118.621 0.294 RESID 107 (E): HA 4.073 4.073 4.204 -0.131 RESID 107 (E): CA 59.341 59.341 58.742 0.599 RESID 107 (E): CB 29.870 29.870 29.897 -0.027 RESID 107 (E): H 8.016 8.016 7.917 0.099 RESID 108 (Q): N 118.290 118.290 119.633 -1.343 RESID 108 (Q): HA 4.147 4.147 4.218 -0.071 RESID 108 (Q): CA 58.407 58.407 57.487 0.920 RESID 108 (Q): CB 28.845 28.845 28.647 0.198 RESID 108 (Q): H 8.252 8.252 7.667 0.585 RESID 109 (N): N 118.290 118.290 118.116 0.174 RESID 109 (N): HA 4.617 4.617 4.369 0.248 RESID 109 (N): CA 54.882 54.882 56.314 -1.432 RESID 109 (N): CB 38.525 38.525 38.663 -0.138 RESID 109 (N): H 8.252 8.252 8.226 0.026 RESID 110 (K): N 120.478 120.478 119.702 0.776 RESID 110 (K): HA 4.230 4.230 4.095 0.135 RESID 110 (K): CA 58.311 58.311 58.786 -0.475 RESID 110 (K): CB 32.691 32.691 32.246 0.445 RESID 110 (K): H 8.031 8.031 7.569 0.462 RESID 111 (S): N 114.540 114.540 114.812 -0.272 RESID 111 (S): HA 4.368 4.368 4.218 0.149 RESID 111 (S): CA 59.764 59.764 61.436 -1.672 RESID 111 (S): CB 63.442 63.442 62.880 0.562 RESID 111 (S): H 8.031 8.031 7.892 0.139 RESID 112 (K): N 122.040 122.040 119.730 2.310 RESID 112 (K): HA 4.245 4.245 4.105 0.140 RESID 112 (K): CA 57.329 57.329 58.647 -1.318 RESID 112 (K): CB 32.775 32.775 32.382 0.393 RESID 112 (K): H 7.957 7.957 7.810 0.147 RESID 113 (K): N 120.790 120.790 117.660 3.130 RESID 113 (K): HA 4.150 4.150 4.256 -0.106 RESID 113 (K): CA 59.134 59.134 58.617 0.517 RESID 113 (K): CB 32.766 32.766 32.902 -0.136 RESID 113 (K): H 8.016 8.016 7.671 0.345 RESID 114 (K): N 121.728 121.728 120.225 1.503 RESID 114 (K): HA 4.263 4.263 4.087 0.176 RESID 114 (K): CA 57.185 57.185 59.062 -1.877 RESID 114 (K): CB 32.857 32.857 32.311 0.546 RESID 114 (K): H 8.119 8.119 7.624 0.495 RESID 115 (A): N 124.228 124.228 120.253 3.975 RESID 115 (A): HA 4.268 4.268 4.114 0.154 RESID 115 (A): CA 53.035 53.035 54.170 -1.135 RESID 115 (A): CB 19.038 19.038 18.526 0.512 RESID 115 (A): H 8.178 8.178 7.650 0.528 RESID 116 (Q): N 119.228 119.228 117.633 1.595 RESID 116 (Q): HA 4.248 4.248 4.445 -0.197 RESID 116 (Q): CA 56.549 56.549 55.367 1.182 RESID 116 (Q): H 8.237 8.237 7.652 0.585 RESID 117 (Q): N 120.478 120.478 118.502 1.976 RESID 117 (Q): HA 4.269 4.269 4.166 0.103 RESID 117 (Q): CA 56.324 56.324 58.056 -1.732 RESID 117 (Q): CB 29.606 29.606 28.396 1.210 RESID 117 (Q): H 8.266 8.266 7.860 0.406 RESID 118 (A): N 124.852 124.852 123.818 1.034 RESID 118 (A): HA 4.276 4.276 4.209 0.067 RESID 118 (A): CA 52.837 52.837 54.139 -1.302 RESID 118 (A): CB 19.062 19.062 18.576 0.486 RESID 118 (A): H 8.266 8.266 8.318 -0.052 RESID 119 (A): N 122.978 122.978 119.852 3.126 RESID 119 (A): HA 4.294 4.294 4.396 -0.102 RESID 119 (A): CA 52.637 52.637 52.074 0.563 RESID 119 (A): CB 19.201 19.201 17.229 1.972 RESID 119 (A): H 8.163 8.163 8.164 -0.001 RESID 120 (A): N 122.665 122.665 121.389 1.276 RESID 120 (A): HA 4.277 4.277 4.414 -0.137 RESID 120 (A): CA 52.736 52.736 51.925 0.811 RESID 120 (A): CB 19.167 19.167 20.037 -0.870 RESID 120 (A): H 8.163 8.163 7.286 0.877 RESID 121 (D): N 119.228 119.228 121.364 -2.136 RESID 121 (D): HA 4.682 4.682 4.873 -0.191 RESID 121 (D): CA 54.264 54.264 54.163 0.101 RESID 121 (D): CB 41.128 41.128 41.006 0.122 RESID 121 (D): H 8.252 8.252 8.635 -0.383 RESID 122 (T): N 113.602 113.602 111.807 1.795 RESID 122 (T): HA 4.358 4.358 4.398 -0.040 RESID 122 (T): CA 61.971 61.971 60.487 1.484 RESID 122 (T): CB 69.586 69.586 70.115 -0.529 RESID 122 (T): H 8.075 8.075 7.459 0.616 RESID 123 (G): N 110.478 110.478 108.639 1.839 RESID 123 (G): CA 45.603 45.603 45.059 0.544 RESID 123 (G): H 8.414 8.414 8.364 0.050 RESID 124 (N): N 118.602 118.602 120.181 -1.579 RESID 124 (N): HA 4.608 4.608 4.882 -0.274 RESID 124 (N): CA 54.733 54.733 52.306 2.427 RESID 124 (N): CB 38.538 38.538 40.578 -2.040 RESID 124 (N): H 8.266 8.266 8.163 0.103 RESID 125 (N): N 119.228 119.228 119.293 -0.065 RESID 125 (N): HA 4.724 4.724 4.739 -0.015 RESID 125 (N): CA 53.453 53.453 53.181 0.272 RESID 125 (N): CB 38.813 38.813 39.165 -0.352 RESID 125 (N): H 8.443 8.443 8.539 -0.096 RESID 126 (S): N 115.790 115.790 114.504 1.286 RESID 126 (S): HA 4.388 4.388 4.559 -0.171 RESID 126 (S): CA 58.851 58.851 57.667 1.184 RESID 126 (S): CB 63.926 63.926 63.247 0.679 RESID 126 (S): H 8.266 8.266 8.327 -0.061 RESID 127 (Q): N 121.728 121.728 123.681 -1.953 RESID 127 (Q): HA 4.323 4.323 4.447 -0.124 RESID 127 (Q): CA 56.223 56.223 55.493 0.730 RESID 127 (Q): CB 29.168 29.168 29.993 -0.825 RESID 127 (Q): H 8.355 8.355 8.404 -0.049 RESID 128 (V): N 119.852 119.852 119.318 0.534 RESID 128 (V): HA 4.109 4.109 4.087 0.022 RESID 128 (V): CA 62.665 62.665 62.298 0.367 RESID 128 (V): CB 32.769 32.769 32.518 0.251 RESID 128 (V): H 7.986 7.986 8.315 -0.329 RESID 129 (S): N 117.978 117.978 114.876 3.102 RESID 129 (S): HA 4.136 4.136 4.698 -0.562 RESID 129 (S): CA 58.404 58.404 57.604 0.800 RESID 129 (S): CB 63.755 63.755 64.573 -0.818 RESID 129 (S): H 8.252 8.252 8.235 0.017 RESID 130 (Q): N 121.728 121.728 120.165 1.563 RESID 130 (Q): HA 4.355 4.355 4.257 0.098 RESID 130 (Q): CA 56.150 56.150 56.295 -0.145 RESID 130 (Q): CB 29.373 29.373 29.310 0.063 RESID 130 (Q): H 8.355 8.355 8.442 -0.087 RESID 131 (N): N 118.290 118.290 118.087 0.203 RESID 131 (N): HA 4.632 4.632 4.626 0.006 RESID 131 (N): CA 53.568 53.568 52.632 0.936 RESID 131 (N): H 8.252 8.252 8.359 -0.107 N HA C CA CB H RESID 4 (R): 0.341 -0.248 ----- 0.146 -0.302 -0.263 RESID 5 (A): 1.700 -0.343 ----- 0.434 -0.243 -0.038 RESID 6 (S): -5.580 -0.172 ----- 0.070 1.252 -0.411 RESID 7 (V): -2.896 -0.251 ----- 1.288 -0.201 0.022 RESID 8 (L): -2.799 0.279 ----- -1.140 1.461 -0.206 RESID 9 (S): -0.128 0.022 ----- -0.377 -0.048 0.237 RESID 10 (G): 0.350 ----- ----- 0.676 ----- 0.275 RESID 11 (G): 1.185 ----- ----- 0.211 ----- 0.985 RESID 12 (E): -1.988 -0.051 ----- 0.322 1.774 0.253 RESID 13 (L): -0.039 0.084 ----- -0.194 -0.814 -0.163 RESID 14 (D): -2.794 0.054 ----- -0.696 0.175 -0.219 RESID 15 (K): -4.342 -0.042 ----- -1.228 0.017 -0.315 RESID 16 (W): 0.267 -0.076 ----- -0.680 1.647 0.012 RESID 17 (E): 12.116 0.256 ----- -1.752 0.173 -0.480 RESID 18 (K): -2.595 0.315 ----- -1.884 0.541 -0.095 RESID 19 (I): 4.443 -0.300 ----- -0.511 0.695 -0.424 RESID 20 (R): 0.508 -0.122 ----- 1.225 0.253 -0.407 RESID 21 (L): -0.116 -0.446 ----- 1.409 -0.621 -0.243 RESID 22 (R): 2.948 0.275 ----- -1.319 0.781 1.200 RESID 23 (P): ----- -0.238 ----- -1.037 -0.589 ----- RESID 24 (G): 6.412 ----- ----- 1.219 ----- 1.096 RESID 25 (G): -0.894 ----- ----- -0.058 ----- 0.895 RESID 26 (K): -1.805 -0.239 ----- 0.603 1.531 0.377 RESID 27 (K): -1.651 -0.276 ----- 2.234 -0.630 0.017 RESID 28 (Q): 4.818 0.378 ----- -0.187 3.194 0.125 RESID 29 (Y): -0.550 -0.751 ----- 1.996 -2.253 -0.906 RESID 30 (K): -3.153 0.283 ----- -1.237 2.360 1.483 RESID 31 (L): 4.215 0.166 ----- 0.899 -0.668 1.154 RESID 32 (K): -4.015 0.220 ----- -0.342 -0.367 -0.156 RESID 33 (H): 2.541 -0.067 ----- 3.164 2.317 0.257 RESID 34 (I): -1.428 -0.110 ----- -0.953 -0.580 0.408 RESID 35 (V): 3.133 -0.182 ----- 0.333 0.895 -0.856 RESID 36 (W): -2.325 0.028 ----- 0.003 -0.872 0.667 RESID 37 (A): 0.183 -0.217 ----- -0.121 -0.749 0.022 RESID 38 (S): -2.293 -0.151 ----- 0.096 -0.072 0.443 RESID 39 (R): -1.386 0.162 ----- -0.708 0.000 0.128 RESID 40 (E): 1.556 0.060 ----- -0.353 0.989 0.846 RESID 41 (L): -3.284 -0.126 ----- 0.314 -1.695 -0.182 RESID 42 (E): -1.658 0.135 ----- 0.171 0.485 -0.258 RESID 43 (R): 0.330 0.062 ----- -0.043 -0.322 0.370 RESID 44 (F): -0.575 -0.052 ----- 0.678 0.856 -0.085 RESID 45 (A): -0.558 0.077 ----- 0.197 -0.534 0.286 RESID 46 (V): 1.002 -0.069 ----- -0.154 -0.003 0.158 RESID 47 (N): -1.347 -0.068 ----- -1.060 1.065 -0.462 RESID 48 (P): ----- -0.181 ----- -0.522 -0.226 ----- RESID 49 (G): 0.388 ----- ----- 0.051 ----- -0.045 RESID 50 (L): -0.438 0.128 ----- 0.403 -0.151 0.246 RESID 51 (L): -6.494 0.040 ----- -0.234 0.531 -0.385 RESID 52 (E): -2.709 -0.148 ----- 1.567 0.904 -0.323 RESID 53 (T): 12.884 -0.023 ----- -1.751 1.667 -0.047 RESID 54 (S): -2.247 -0.116 ----- 0.774 -0.250 0.438 RESID 55 (E): -0.566 -0.226 ----- 0.804 -0.446 0.525 RESID 56 (G): 2.898 ----- ----- 0.596 ----- 0.336 RESID 57 (C): -1.031 -0.040 ----- 0.481 20.376 0.233 RESID 58 (R): -0.094 -0.240 ----- 0.109 -0.084 0.492 RESID 59 (Q): 1.999 -0.082 ----- 0.635 -0.224 0.483 RESID 60 (I): 0.246 -0.165 ----- 0.530 -0.302 0.324 RESID 61 (L): -0.799 -0.332 ----- 0.694 -0.577 -0.414 RESID 62 (G): -2.806 ----- ----- 0.024 ----- -0.513 RESID 63 (Q): 0.968 -0.274 ----- 1.213 0.293 0.326 RESID 64 (L): -3.540 0.224 ----- -0.578 2.212 0.706 RESID 65 (Q): -0.941 -0.054 ----- 0.534 -1.026 -0.380 RESID 66 (P): ----- 0.058 ----- 1.013 -0.101 ----- RESID 67 (S): -1.940 0.191 ----- 0.078 0.875 0.386 RESID 68 (L): -0.309 0.006 ----- 0.053 0.330 -0.332 RESID 69 (Q): -3.180 0.007 ----- -0.034 -0.390 -0.315 RESID 70 (T): -2.970 -0.111 ----- 0.762 0.875 -0.126 RESID 71 (G): -0.915 ----- ----- 1.185 ----- 0.301 RESID 72 (S): -0.598 -0.165 ----- 0.479 -0.458 0.137 RESID 73 (E): 3.041 0.077 ----- -0.761 -0.339 0.144 RESID 74 (E): 0.725 -0.036 ----- 0.469 -0.225 0.877 RESID 75 (L): 0.646 0.163 ----- -0.412 -0.686 0.171 RESID 76 (R): 0.638 -0.050 ----- 0.447 -0.359 -0.533 RESID 77 (S): -1.736 0.082 ----- 0.138 -0.235 0.415 RESID 78 (L): 2.560 0.115 ----- 0.927 0.785 0.112 RESID 79 (Y): 0.167 -0.366 ----- 0.821 0.957 0.197 RESID 80 (N): -0.843 -0.215 ----- -0.288 0.050 0.809 RESID 81 (T): -3.624 -0.362 ----- 0.305 -0.021 -0.129 RESID 82 (I): 0.246 -0.110 ----- -0.885 -0.920 -0.584 RESID 83 (A): 2.094 -0.056 ----- 0.808 -0.253 1.469 RESID 84 (V): -1.874 -0.298 ----- 1.425 0.168 0.116 RESID 85 (L): 1.317 -0.150 ----- -0.274 0.325 -0.065 RESID 86 (Y): -1.247 -0.176 ----- 0.865 0.164 1.117 RESID 87 (C): -0.060 -0.142 ----- 1.508 20.120 -0.883 RESID 88 (V): 0.225 0.101 ----- 1.063 0.153 0.980 RESID 89 (H): 2.453 0.416 ----- -0.183 -0.367 1.419 RESID 90 (Q): -0.251 0.237 ----- -1.962 1.126 0.003 RESID 91 (R): -0.184 -0.290 ----- 0.845 -5.047 0.192 RESID 92 (I): -2.283 -0.151 ----- -1.790 0.566 0.537 RESID 93 (D): 1.132 -0.235 ----- 2.597 0.057 0.101 RESID 94 (V): -1.529 0.768 ----- -3.269 3.011 0.327 RESID 95 (K): -2.182 0.127 ----- -1.015 1.111 0.621 RESID 96 (D): -2.367 0.093 ----- 0.208 1.444 -0.258 RESID 97 (T): -4.866 -0.356 ----- -1.384 1.206 -1.026 RESID 98 (K): -0.965 0.039 ----- -0.128 -0.371 -0.169 RESID 99 (E): 0.753 0.044 ----- 0.446 1.018 -0.142 RESID 100 (A): -2.344 0.257 ----- 0.350 1.248 -0.108 RESID 101 (L): -0.250 0.052 ----- 0.353 -0.236 0.523 RESID 102 (D): 0.740 -0.073 ----- -0.250 -1.179 0.719 RESID 103 (K): -0.022 0.003 ----- -0.701 -1.057 0.306 RESID 104 (I): 0.189 0.104 ----- -0.575 -0.292 0.243 RESID 105 (E): 1.918 0.028 ----- -0.137 3.383 0.025 RESID 106 (E): 0.547 -0.015 ----- 0.091 0.164 -0.044 RESID 107 (E): 0.294 -0.131 ----- 0.599 -0.027 0.099 RESID 108 (Q): -1.343 -0.071 ----- 0.920 0.198 0.585 RESID 109 (N): 0.174 0.248 ----- -1.432 -0.138 0.026 RESID 110 (K): 0.776 0.135 ----- -0.475 0.445 0.462 RESID 111 (S): -0.272 0.149 ----- -1.672 0.562 0.139 RESID 112 (K): 2.310 0.140 ----- -1.318 0.393 0.147 RESID 113 (K): 3.130 -0.106 ----- 0.517 -0.136 0.345 RESID 114 (K): 1.503 0.176 ----- -1.877 0.546 0.495 RESID 115 (A): 3.975 0.154 ----- -1.135 0.512 0.528 RESID 116 (Q): 1.595 -0.197 ----- 1.182 ----- 0.585 RESID 117 (Q): 1.976 0.103 ----- -1.732 1.210 0.406 RESID 118 (A): 1.034 0.067 ----- -1.302 0.486 -0.052 RESID 119 (A): 3.126 -0.102 ----- 0.563 1.972 -0.001 RESID 120 (A): 1.276 -0.137 ----- 0.811 -0.870 0.877 RESID 121 (D): -2.136 -0.191 ----- 0.101 0.122 -0.383 RESID 122 (T): 1.795 -0.040 ----- 1.484 -0.529 0.616 RESID 123 (G): 1.839 ----- ----- 0.544 ----- 0.050 RESID 124 (N): -1.579 -0.274 ----- 2.427 -2.040 0.103 RESID 125 (N): -0.065 -0.015 ----- 0.272 -0.352 -0.096 RESID 126 (S): 1.286 -0.171 ----- 1.184 0.679 -0.061 RESID 127 (Q): -1.953 -0.124 ----- 0.730 -0.825 -0.049 RESID 128 (V): 0.534 0.022 ----- 0.367 0.251 -0.329 RESID 129 (S): 3.102 -0.562 ----- 0.800 -0.818 0.017 RESID 130 (Q): 1.563 0.098 ----- -0.145 0.063 -0.087 RESID 131 (N): 0.203 0.006 ----- 0.936 ----- -0.107 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 126 Average Difference: -0.012 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 138 Average Difference: 0.018 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 129 Average Difference: -0.107 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 2.873 ppm Count: 118 Average Difference: -0.492 +/- 2.843 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 126 Average Difference: -0.149 +/- 0.487 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.722 0.120 RESID 3 (A): HA 4.328 4.328 4.677 -0.349 RESID 3 (A): CA 52.537 52.537 51.803 0.734 RESID 3 (A): CB 17.251 17.251 20.787 -3.536 RESID 3 (A): H 8.183 8.183 8.185 -0.002 RESID 4 (R): N 120.165 120.165 120.779 -0.614 RESID 4 (R): HA 4.256 4.256 4.702 -0.446 RESID 4 (R): CA 55.965 55.965 56.279 -0.314 RESID 4 (R): CB 30.961 30.961 30.420 0.541 RESID 4 (R): H 8.429 8.429 8.546 -0.117 RESID 5 (A): N 125.165 125.165 127.452 -2.287 RESID 5 (A): HA 4.282 4.282 4.524 -0.242 RESID 5 (A): CA 52.371 52.371 51.928 0.443 RESID 5 (A): CB 19.672 19.672 20.732 -1.060 RESID 5 (A): H 8.370 8.370 8.424 -0.054 RESID 6 (S): N 114.540 114.540 117.001 -2.461 RESID 6 (S): HA 4.479 4.479 4.651 -0.172 RESID 6 (S): CA 57.804 57.804 57.732 0.072 RESID 6 (S): CB 64.034 64.034 62.813 1.221 RESID 6 (S): H 8.134 8.134 8.507 -0.373 RESID 7 (V): N 121.415 121.415 124.599 -3.184 RESID 7 (V): HA 3.617 3.617 3.794 -0.177 RESID 7 (V): CA 65.711 65.711 64.607 1.104 RESID 7 (V): CB 31.936 31.936 32.135 -0.199 RESID 7 (V): H 8.119 8.119 8.518 -0.399 RESID 8 (L): N 115.478 115.478 116.384 -0.906 RESID 8 (L): HA 4.932 4.932 4.810 0.122 RESID 8 (L): CA 52.507 52.507 53.042 -0.535 RESID 8 (L): CB 44.303 44.303 44.019 0.284 RESID 8 (L): H 7.382 7.382 7.430 -0.048 RESID 9 (S): N 118.290 118.290 118.509 -0.219 RESID 9 (S): HA 4.606 4.606 4.592 0.014 RESID 9 (S): CA 57.197 57.197 57.503 -0.306 RESID 9 (S): CB 65.426 65.426 65.536 -0.110 RESID 9 (S): H 9.166 9.166 8.966 0.200 RESID 10 (G): N 109.228 109.228 108.579 0.649 RESID 10 (G): CA 47.674 47.674 46.864 0.810 RESID 10 (G): H 8.959 8.959 8.686 0.273 RESID 11 (G): N 111.102 111.102 109.831 1.271 RESID 11 (G): CA 46.661 46.661 46.465 0.196 RESID 11 (G): H 8.782 8.782 7.837 0.945 RESID 12 (E): N 120.165 120.165 122.065 -1.900 RESID 12 (E): HA 3.950 3.950 4.117 -0.167 RESID 12 (E): CA 59.096 59.096 58.457 0.639 RESID 12 (E): CB 31.290 31.290 29.566 1.724 RESID 12 (E): H 7.751 7.751 7.563 0.188 RESID 13 (L): N 121.415 121.415 121.754 -0.339 RESID 13 (L): HA 4.108 4.108 4.000 0.108 RESID 13 (L): CA 58.062 58.062 58.426 -0.364 RESID 13 (L): CB 40.936 40.936 41.844 -0.908 RESID 13 (L): H 8.340 8.340 8.433 -0.093 RESID 14 (D): N 116.415 116.415 119.197 -2.782 RESID 14 (D): HA 4.393 4.393 4.396 -0.003 RESID 14 (D): CA 57.136 57.136 57.547 -0.410 RESID 14 (D): CB 41.086 41.086 40.301 0.785 RESID 14 (D): H 7.574 7.574 7.838 -0.264 RESID 15 (K): N 115.478 115.478 120.435 -4.957 RESID 15 (K): HA 4.046 4.046 4.126 -0.080 RESID 15 (K): CA 58.402 58.402 59.306 -0.904 RESID 15 (K): CB 32.359 32.359 32.350 0.009 RESID 15 (K): H 7.117 7.117 7.457 -0.340 RESID 16 (W): N 121.693 121.693 120.967 0.726 RESID 16 (W): HA 4.025 4.025 4.132 -0.107 RESID 16 (W): CA 60.286 60.286 60.760 -0.474 RESID 16 (W): CB 31.113 31.113 29.525 1.588 RESID 16 (W): H 8.646 8.646 8.678 -0.032 RESID 17 (E): N 127.710 127.710 115.906 11.804 RESID 17 (E): HA 4.691 4.691 4.360 0.331 RESID 17 (E): CA 56.769 56.769 58.611 -1.842 RESID 17 (E): CB 29.745 29.745 29.483 0.262 RESID 17 (E): H 7.571 7.571 8.072 -0.501 RESID 18 (K): N 115.790 115.790 118.639 -2.849 RESID 18 (K): HA 4.497 4.497 4.172 0.325 RESID 18 (K): CA 55.569 55.569 57.150 -1.581 RESID 18 (K): CB 33.939 33.939 32.954 0.985 RESID 18 (K): H 7.456 7.456 7.374 0.082 RESID 19 (I): N 124.228 124.228 120.453 3.775 RESID 19 (I): HA 3.557 3.557 3.947 -0.390 RESID 19 (I): CA 63.120 63.120 63.531 -0.410 RESID 19 (I): CB 38.182 38.182 37.652 0.530 RESID 19 (I): H 7.633 7.633 7.995 -0.362 RESID 20 (R): N 125.790 125.790 123.766 2.024 RESID 20 (R): HA 4.428 4.428 4.460 -0.032 RESID 20 (R): CA 56.495 56.495 54.853 1.642 RESID 20 (R): CB 31.537 31.537 31.778 -0.241 RESID 20 (R): H 8.031 8.031 8.357 -0.326 RESID 21 (L): N 120.165 120.165 120.391 -0.226 RESID 21 (L): HA 3.446 3.446 3.929 -0.483 RESID 21 (L): CA 58.235 58.235 56.955 1.280 RESID 21 (L): CB 41.535 41.535 42.044 -0.508 RESID 21 (L): H 7.810 7.810 7.767 0.043 RESID 22 (R): N 119.540 119.540 115.727 3.813 RESID 22 (R): HA 4.845 4.845 4.649 0.196 RESID 22 (R): CA 52.844 52.844 53.315 -0.471 RESID 22 (R): CB 31.617 31.617 32.633 -1.016 RESID 22 (R): H 8.974 8.974 7.655 1.319 RESID 23 (P): HA 4.360 4.360 4.535 -0.175 RESID 23 (P): CA 63.436 63.436 63.946 -0.510 RESID 23 (P): CB 31.565 31.565 32.310 -0.745 RESID 24 (G): N 112.665 112.665 107.259 5.406 RESID 24 (G): CA 45.805 45.805 44.794 1.011 RESID 24 (G): H 9.138 9.138 8.030 1.108 RESID 25 (G): N 107.978 107.978 108.658 -0.680 RESID 25 (G): CA 44.572 44.572 44.596 -0.024 RESID 25 (G): H 8.134 8.134 7.755 0.379 RESID 26 (K): N 117.665 117.665 119.654 -1.989 RESID 26 (K): HA 4.264 4.264 4.485 -0.221 RESID 26 (K): CA 56.853 56.853 56.184 0.669 RESID 26 (K): CB 34.056 34.056 33.108 0.948 RESID 26 (K): H 8.665 8.665 8.256 0.409 RESID 27 (K): N 117.925 117.925 120.053 -2.128 RESID 27 (K): HA 4.311 4.311 4.546 -0.235 RESID 27 (K): CA 57.211 57.211 56.240 0.971 RESID 27 (K): CB 33.878 33.878 34.378 -0.500 RESID 27 (K): H 7.817 7.817 7.850 -0.033 RESID 28 (Q): N 122.978 122.978 121.767 1.211 RESID 28 (Q): HA 4.816 4.816 4.305 0.511 RESID 28 (Q): CA 54.473 54.473 55.487 -1.014 RESID 28 (Q): CB 34.054 34.054 29.944 4.110 RESID 28 (Q): H 8.458 8.458 8.385 0.073 RESID 29 (Y): N 119.540 119.540 119.261 0.279 RESID 29 (Y): HA 3.732 3.732 4.485 -0.753 RESID 29 (Y): CA 61.010 61.010 58.867 2.143 RESID 29 (Y): CB 37.216 37.216 39.467 -2.251 RESID 29 (Y): H 7.824 7.824 8.488 -0.664 RESID 30 (K): N 117.978 117.978 120.169 -2.191 RESID 30 (K): HA 5.216 5.216 4.880 0.336 RESID 30 (K): CA 54.065 54.065 54.681 -0.616 RESID 30 (K): CB 38.588 38.588 36.011 2.576 RESID 30 (K): H 10.610 10.610 9.227 1.383 RESID 31 (L): N 128.602 128.602 124.146 4.456 RESID 31 (L): HA 4.181 4.181 4.131 0.050 RESID 31 (L): CA 59.234 59.234 58.182 1.052 RESID 31 (L): CB 41.002 41.002 41.959 -0.958 RESID 31 (L): H 9.991 9.991 9.054 0.937 RESID 32 (K): N 115.165 115.165 118.668 -3.503 RESID 32 (K): HA 4.145 4.145 3.930 0.215 RESID 32 (K): CA 59.097 59.097 59.250 -0.153 RESID 32 (K): CB 31.559 31.559 31.818 -0.259 RESID 32 (K): H 8.399 8.399 8.626 -0.227 RESID 33 (H): N 119.540 119.540 116.691 2.849 RESID 33 (H): HA 4.604 4.604 4.673 -0.069 RESID 33 (H): CA 62.891 62.891 59.657 3.234 RESID 33 (H): CB 32.784 32.784 30.492 2.292 RESID 33 (H): H 8.193 8.193 7.965 0.228 RESID 34 (I): N 119.540 119.540 120.763 -1.223 RESID 34 (I): HA 3.794 3.794 3.898 -0.104 RESID 34 (I): CA 63.848 63.848 64.834 -0.986 RESID 34 (I): CB 36.979 36.979 37.595 -0.616 RESID 34 (I): H 7.898 7.898 7.491 0.407 RESID 35 (V): N 122.040 122.040 119.258 2.782 RESID 35 (V): HA 3.612 3.612 3.815 -0.203 RESID 35 (V): CA 66.746 66.746 65.560 1.186 RESID 35 (V): CB 32.142 32.142 31.056 1.086 RESID 35 (V): H 7.706 7.706 8.544 -0.838 RESID 36 (W): N 119.986 119.986 122.093 -2.107 RESID 36 (W): HA 4.233 4.233 4.185 0.048 RESID 36 (W): CA 62.110 62.110 62.078 0.032 RESID 36 (W): CB 28.412 28.412 29.274 -0.862 RESID 36 (W): H 8.452 8.452 7.739 0.713 RESID 37 (A): N 120.478 120.478 120.411 0.067 RESID 37 (A): HA 3.390 3.390 3.558 -0.168 RESID 37 (A): CA 55.113 55.113 55.209 -0.096 RESID 37 (A): CB 17.430 17.430 18.206 -0.776 RESID 37 (A): H 8.311 8.311 8.246 0.065 RESID 38 (S): N 111.415 111.415 114.406 -2.991 RESID 38 (S): HA 3.906 3.906 4.067 -0.161 RESID 38 (S): CA 62.801 62.801 62.197 0.604 RESID 38 (S): CB 62.829 62.829 62.710 0.119 RESID 38 (S): H 8.259 8.259 7.702 0.557 RESID 39 (R): N 119.852 119.852 120.949 -1.097 RESID 39 (R): HA 4.146 4.146 3.964 0.182 RESID 39 (R): CA 58.410 58.410 59.302 -0.892 RESID 39 (R): CB 30.008 30.008 30.116 -0.108 RESID 39 (R): H 7.559 7.559 7.627 -0.068 RESID 40 (E): N 121.102 121.102 119.304 1.798 RESID 40 (E): HA 3.787 3.787 3.795 -0.008 RESID 40 (E): CA 58.281 58.281 58.388 -0.107 RESID 40 (E): CB 29.674 29.674 29.067 0.607 RESID 40 (E): H 8.222 8.222 7.368 0.854 RESID 41 (L): N 117.040 117.040 120.985 -3.945 RESID 41 (L): HA 3.953 3.953 4.047 -0.094 RESID 41 (L): CA 58.323 58.323 57.946 0.377 RESID 41 (L): CB 40.180 40.180 42.072 -1.892 RESID 41 (L): H 8.016 8.016 8.097 -0.081 RESID 42 (E): N 117.352 117.352 118.788 -1.436 RESID 42 (E): HA 4.127 4.127 4.125 0.002 RESID 42 (E): CA 59.571 59.571 59.322 0.249 RESID 42 (E): CB 29.665 29.665 29.303 0.362 RESID 42 (E): H 7.559 7.559 7.910 -0.351 RESID 43 (R): N 119.540 119.540 118.945 0.595 RESID 43 (R): HA 4.042 4.042 4.029 0.013 RESID 43 (R): CA 58.490 58.490 58.044 0.446 RESID 43 (R): CB 29.665 29.665 29.981 -0.316 RESID 43 (R): H 7.647 7.647 7.292 0.355 RESID 44 (F): N 117.665 117.665 118.391 -0.726 RESID 44 (F): HA 4.614 4.614 4.675 -0.061 RESID 44 (F): CA 57.358 57.358 56.246 1.112 RESID 44 (F): CB 39.166 39.166 38.299 0.867 RESID 44 (F): H 7.529 7.529 7.656 -0.127 RESID 45 (A): N 118.915 118.915 119.371 -0.456 RESID 45 (A): HA 4.015 4.015 3.940 0.075 RESID 45 (A): CA 53.414 53.414 53.254 0.161 RESID 45 (A): CB 16.279 16.279 16.834 -0.555 RESID 45 (A): H 7.928 7.928 7.602 0.326 RESID 46 (V): N 119.540 119.540 119.123 0.417 RESID 46 (V): HA 4.095 4.095 4.187 -0.092 RESID 46 (V): CA 60.821 60.821 60.770 0.051 RESID 46 (V): CB 33.366 33.366 34.333 -0.966 RESID 46 (V): H 7.765 7.765 7.640 0.125 RESID 47 (N): N 125.790 125.790 127.001 -1.211 RESID 47 (N): HA 4.646 4.646 4.757 -0.111 RESID 47 (N): CA 50.997 50.997 52.307 -1.310 RESID 47 (N): CB 39.086 39.086 37.944 1.142 RESID 47 (N): H 8.399 8.399 8.869 -0.470 RESID 48 (P): HA 4.222 4.222 4.357 -0.135 RESID 48 (P): CA 64.314 64.314 64.395 -0.081 RESID 48 (P): CB 31.740 31.740 31.873 -0.133 RESID 49 (G): N 108.290 108.290 108.054 0.236 RESID 49 (G): CA 46.530 46.530 46.344 0.186 RESID 49 (G): H 8.620 8.620 8.626 -0.006 RESID 50 (L): N 121.728 121.728 121.449 0.279 RESID 50 (L): HA 4.146 4.146 3.974 0.172 RESID 50 (L): CA 57.241 57.241 56.674 0.567 RESID 50 (L): CB 41.563 41.563 41.758 -0.195 RESID 50 (L): H 7.765 7.765 7.485 0.280 RESID 51 (L): N 112.040 112.040 117.052 -5.012 RESID 51 (L): HA 4.238 4.238 4.141 0.097 RESID 51 (L): CA 56.507 56.507 56.924 -0.417 RESID 51 (L): CB 42.490 42.490 41.920 0.570 RESID 51 (L): H 7.412 7.412 7.568 -0.156 RESID 52 (E): N 114.540 114.540 116.844 -2.304 RESID 52 (E): HA 4.055 4.055 4.356 -0.301 RESID 52 (E): CA 58.384 58.384 57.145 1.239 RESID 52 (E): CB 31.058 31.058 30.330 0.728 RESID 52 (E): H 7.500 7.500 7.859 -0.359 RESID 53 (T): N 122.978 122.978 110.890 12.088 RESID 53 (T): HA 4.402 4.402 4.440 -0.038 RESID 53 (T): CA 58.306 58.306 60.355 -2.049 RESID 53 (T): CB 73.222 73.222 71.663 1.559 RESID 53 (T): H 7.235 7.235 7.361 -0.126 RESID 54 (S): N 119.228 119.228 121.096 -1.868 RESID 54 (S): HA 4.043 4.043 4.184 -0.141 RESID 54 (S): CA 62.657 62.657 62.097 0.560 RESID 54 (S): CB 62.562 62.562 62.688 -0.126 RESID 54 (S): H 9.313 9.313 8.879 0.434 RESID 55 (E): N 121.233 121.233 121.731 -0.498 RESID 55 (E): HA 4.069 4.069 4.262 -0.193 RESID 55 (E): CA 59.675 59.675 58.699 0.976 RESID 55 (E): CB 28.999 28.999 29.401 -0.402 RESID 55 (E): H 8.975 8.975 8.508 0.467 RESID 56 (G): N 110.790 110.790 108.429 2.361 RESID 56 (G): CA 47.866 47.866 47.242 0.624 RESID 56 (G): H 8.517 8.517 8.291 0.226 RESID 57 (C): N 118.602 118.602 120.228 -1.626 RESID 57 (C): HA 4.020 4.020 4.110 -0.090 RESID 57 (C): CA 64.602 64.602 64.614 -0.012 RESID 57 (C): CB 47.795 47.795 27.634 20.161 RESID 57 (C): H 8.122 8.122 7.919 0.203 RESID 58 (R): N 119.540 119.540 119.794 -0.254 RESID 58 (R): HA 3.550 3.550 3.666 -0.116 RESID 58 (R): CA 59.707 59.707 59.970 -0.263 RESID 58 (R): CB 29.449 29.449 29.796 -0.347 RESID 58 (R): H 8.488 8.488 7.810 0.678 RESID 59 (Q): N 119.852 119.852 118.509 1.343 RESID 59 (Q): HA 4.052 4.052 4.136 -0.084 RESID 59 (Q): CA 59.400 59.400 58.817 0.583 RESID 59 (Q): CB 28.234 28.234 28.478 -0.244 RESID 59 (Q): H 8.016 8.016 7.631 0.385 RESID 60 (I): N 120.790 120.790 119.923 0.867 RESID 60 (I): HA 3.611 3.611 3.746 -0.135 RESID 60 (I): CA 65.590 65.590 65.111 0.479 RESID 60 (I): CB 37.850 37.850 38.153 -0.303 RESID 60 (I): H 8.163 8.163 7.576 0.587 RESID 61 (L): N 118.915 118.915 120.148 -1.233 RESID 61 (L): HA 3.895 3.895 4.120 -0.225 RESID 61 (L): CA 58.654 58.654 57.696 0.958 RESID 61 (L): CB 40.776 40.776 41.560 -0.784 RESID 61 (L): H 8.370 8.370 8.778 -0.408 RESID 62 (G): N 104.332 104.332 107.452 -3.120 RESID 62 (G): CA 47.184 47.184 47.110 0.074 RESID 62 (G): H 7.883 7.883 8.378 -0.495 RESID 63 (Q): N 119.852 119.852 118.577 1.275 RESID 63 (Q): HA 4.152 4.152 4.275 -0.123 RESID 63 (Q): CA 57.994 57.994 57.718 0.276 RESID 63 (Q): CB 29.199 29.199 28.910 0.289 RESID 63 (Q): H 7.795 7.795 7.778 0.017 RESID 64 (L): N 117.040 117.040 119.941 -2.901 RESID 64 (L): HA 4.281 4.281 4.085 0.196 RESID 64 (L): CA 56.101 56.101 56.646 -0.545 RESID 64 (L): CB 44.243 44.243 41.779 2.464 RESID 64 (L): H 8.252 8.252 7.278 0.974 RESID 65 (Q): N 118.915 118.915 119.603 -0.688 RESID 65 (Q): HA 3.779 3.779 3.754 0.025 RESID 65 (Q): CA 61.547 61.547 60.915 0.632 RESID 65 (Q): CB 25.864 25.864 26.903 -1.039 RESID 65 (Q): H 8.104 8.104 8.540 -0.436 RESID 66 (P): HA 4.383 4.383 4.333 0.050 RESID 66 (P): CA 65.917 65.917 64.978 0.939 RESID 66 (P): CB 31.099 31.099 31.235 -0.136 RESID 67 (S): N 111.415 111.415 114.859 -3.444 RESID 67 (S): HA 4.493 4.493 4.305 0.188 RESID 67 (S): CA 59.696 59.696 60.384 -0.688 RESID 67 (S): CB 64.031 64.031 63.064 0.967 RESID 67 (S): H 7.824 7.824 7.503 0.321 RESID 68 (L): N 121.102 121.102 121.709 -0.607 RESID 68 (L): HA 3.816 3.816 3.835 -0.019 RESID 68 (L): CA 57.948 57.948 57.894 0.054 RESID 68 (L): CB 41.769 41.769 41.436 0.333 RESID 68 (L): H 7.647 7.647 8.045 -0.398 RESID 69 (Q): N 116.415 116.415 119.051 -2.636 RESID 69 (Q): HA 4.069 4.069 4.072 -0.003 RESID 69 (Q): CA 58.470 58.470 58.301 0.169 RESID 69 (Q): CB 28.428 28.428 28.997 -0.569 RESID 69 (Q): H 8.060 8.060 8.176 -0.116 RESID 70 (T): N 106.728 106.728 111.855 -5.127 RESID 70 (T): HA 4.481 4.481 4.550 -0.069 RESID 70 (T): CA 61.291 61.291 61.498 -0.207 RESID 70 (T): CB 69.415 69.415 69.575 -0.160 RESID 70 (T): H 7.515 7.515 7.807 -0.292 RESID 71 (G): N 109.540 109.540 110.423 -0.883 RESID 71 (G): CA 45.553 45.553 44.084 1.469 RESID 71 (G): H 7.692 7.692 7.465 0.227 RESID 72 (S): N 114.540 114.540 115.373 -0.833 RESID 72 (S): HA 4.625 4.625 4.752 -0.127 RESID 72 (S): CA 57.319 57.319 57.165 0.154 RESID 72 (S): CB 64.599 64.599 65.582 -0.983 RESID 72 (S): H 8.045 8.045 8.172 -0.127 RESID 73 (E): N 124.228 124.228 121.243 2.985 RESID 73 (E): HA 4.087 4.087 4.054 0.033 RESID 73 (E): CA 59.380 59.380 60.395 -1.015 RESID 73 (E): CB 29.302 29.302 29.552 -0.250 RESID 73 (E): H 9.092 9.092 8.945 0.147 RESID 74 (E): N 120.165 120.165 119.580 0.585 RESID 74 (E): HA 4.289 4.289 4.343 -0.054 RESID 74 (E): CA 60.228 60.228 59.555 0.673 RESID 74 (E): CB 29.462 29.462 29.475 -0.013 RESID 74 (E): H 8.665 8.665 7.848 0.817 RESID 75 (L): N 121.415 121.415 120.961 0.454 RESID 75 (L): HA 4.161 4.161 4.095 0.066 RESID 75 (L): CA 57.953 57.953 58.233 -0.280 RESID 75 (L): CB 41.268 41.268 42.011 -0.744 RESID 75 (L): H 7.765 7.765 7.743 0.022 RESID 76 (R): N 119.228 119.228 119.270 -0.042 RESID 76 (R): HA 3.933 3.933 3.997 -0.064 RESID 76 (R): CA 59.682 59.682 60.012 -0.330 RESID 76 (R): CB 29.197 29.197 30.332 -1.135 RESID 76 (R): H 7.868 7.868 8.634 -0.766 RESID 77 (S): N 114.228 114.228 115.925 -1.697 RESID 77 (S): HA 4.263 4.263 4.212 0.051 RESID 77 (S): CA 62.668 62.668 62.398 0.270 RESID 77 (S): CB 62.849 62.849 62.728 0.121 RESID 77 (S): H 8.576 8.576 8.520 0.056 RESID 78 (L): N 125.790 125.790 123.328 2.462 RESID 78 (L): HA 4.421 4.421 4.311 0.110 RESID 78 (L): CA 58.962 58.962 58.190 0.772 RESID 78 (L): CB 42.043 42.043 41.346 0.697 RESID 78 (L): H 8.458 8.458 8.233 0.225 RESID 79 (Y): N 119.852 119.852 119.663 0.189 RESID 79 (Y): HA 3.661 3.661 4.030 -0.369 RESID 79 (Y): CA 62.802 62.802 62.048 0.754 RESID 79 (Y): CB 39.194 39.194 38.273 0.921 RESID 79 (Y): H 8.694 8.694 8.233 0.461 RESID 80 (N): N 117.040 117.040 117.961 -0.921 RESID 80 (N): HA 4.284 4.284 4.513 -0.229 RESID 80 (N): CA 55.787 55.787 56.100 -0.313 RESID 80 (N): CB 37.839 37.839 37.750 0.089 RESID 80 (N): H 8.871 8.871 8.041 0.830 RESID 81 (T): N 115.790 115.790 119.287 -3.497 RESID 81 (T): HA 3.945 3.945 4.268 -0.323 RESID 81 (T): CA 67.855 67.855 67.374 0.481 RESID 81 (T): CB 69.140 69.140 69.079 0.061 RESID 81 (T): H 8.119 8.119 8.186 -0.067 RESID 82 (I): N 121.102 121.102 121.048 0.054 RESID 82 (I): HA 3.668 3.668 3.751 -0.083 RESID 82 (I): CA 64.520 64.520 65.595 -1.075 RESID 82 (I): CB 36.486 36.486 37.408 -0.922 RESID 82 (I): H 8.090 8.090 8.691 -0.601 RESID 83 (A): N 125.165 125.165 123.061 2.104 RESID 83 (A): HA 3.891 3.891 3.881 0.010 RESID 83 (A): CA 55.855 55.855 55.283 0.572 RESID 83 (A): CB 17.848 17.848 17.950 -0.102 RESID 83 (A): H 8.782 8.782 7.387 1.395 RESID 84 (V): N 117.665 117.665 118.680 -1.015 RESID 84 (V): HA 3.328 3.328 3.646 -0.318 RESID 84 (V): CA 67.465 67.465 66.240 1.225 RESID 84 (V): CB 30.695 30.695 30.606 0.089 RESID 84 (V): H 7.795 7.795 7.595 0.200 RESID 85 (L): N 122.040 122.040 121.206 0.834 RESID 85 (L): HA 3.815 3.815 3.967 -0.152 RESID 85 (L): CA 58.310 58.310 58.488 -0.178 RESID 85 (L): CB 42.148 42.148 41.835 0.313 RESID 85 (L): H 8.163 8.163 8.147 0.016 RESID 86 (Y): N 118.915 118.915 120.010 -1.095 RESID 86 (Y): HA 3.912 3.912 4.042 -0.130 RESID 86 (Y): CA 62.818 62.818 61.729 1.089 RESID 86 (Y): CB 38.287 38.287 38.223 0.064 RESID 86 (Y): H 9.062 9.062 8.431 0.631 RESID 87 (C): N 116.102 116.102 115.554 0.548 RESID 87 (C): HA 3.794 3.794 3.881 -0.087 RESID 87 (C): CA 65.966 65.966 64.450 1.516 RESID 87 (C): CB 46.557 46.557 26.406 20.151 RESID 87 (C): H 7.515 7.515 8.517 -1.002 RESID 88 (V): N 119.978 119.978 120.008 -0.030 RESID 88 (V): HA 3.878 3.878 3.723 0.155 RESID 88 (V): CA 66.446 66.446 66.137 0.309 RESID 88 (V): CB 31.496 31.496 31.441 0.055 RESID 88 (V): H 8.448 8.448 7.512 0.936 RESID 89 (H): N 118.915 118.915 116.274 2.641 RESID 89 (H): HA 4.875 4.875 4.386 0.489 RESID 89 (H): CA 57.120 57.120 57.403 -0.283 RESID 89 (H): CB 29.083 29.083 29.296 -0.213 RESID 89 (H): H 8.797 8.797 7.413 1.384 RESID 90 (Q): N 116.728 116.728 116.998 -0.270 RESID 90 (Q): HA 4.385 4.385 4.102 0.283 RESID 90 (Q): CA 55.289 55.289 57.379 -2.090 RESID 90 (Q): CB 30.952 30.952 29.702 1.250 RESID 90 (Q): H 7.986 7.986 8.037 -0.051 RESID 91 (R): N 115.165 115.165 114.841 0.324 RESID 91 (R): HA 4.013 4.013 4.356 -0.343 RESID 91 (R): CA 57.183 57.183 56.470 0.713 RESID 91 (R): CB 26.049 26.049 30.256 -4.207 RESID 91 (R): H 7.883 7.883 7.841 0.042 RESID 92 (I): N 120.087 120.087 122.666 -2.579 RESID 92 (I): HA 3.985 3.985 4.033 -0.048 RESID 92 (I): CA 60.656 60.656 62.804 -2.148 RESID 92 (I): CB 38.930 38.930 38.310 0.620 RESID 92 (I): H 8.335 8.335 7.888 0.447 RESID 93 (D): N 129.228 129.228 127.528 1.700 RESID 93 (D): HA 4.485 4.485 4.789 -0.304 RESID 93 (D): CA 55.043 55.043 53.064 1.979 RESID 93 (D): CB 40.396 40.396 39.974 0.422 RESID 93 (D): H 8.620 8.620 8.441 0.179 RESID 94 (V): N 115.790 115.790 114.600 1.190 RESID 94 (V): HA 4.633 4.633 4.023 0.610 RESID 94 (V): CA 59.120 59.120 62.773 -3.653 RESID 94 (V): CB 35.512 35.512 32.466 3.046 RESID 94 (V): H 7.751 7.751 7.351 0.400 RESID 95 (K): N 118.915 118.915 120.457 -1.542 RESID 95 (K): HA 4.393 4.393 4.384 0.009 RESID 95 (K): CA 56.671 56.671 57.694 -1.023 RESID 95 (K): CB 34.008 34.008 34.139 -0.131 RESID 95 (K): H 9.239 9.239 8.467 0.772 RESID 96 (D): N 112.040 112.040 113.059 -1.019 RESID 96 (D): HA 5.562 5.562 5.390 0.172 RESID 96 (D): CA 52.829 52.829 52.075 0.754 RESID 96 (D): CB 44.604 44.604 43.443 1.161 RESID 96 (D): H 7.412 7.412 7.501 -0.089 RESID 97 (T): N 109.540 109.540 114.088 -4.548 RESID 97 (T): HA 3.661 3.661 4.043 -0.382 RESID 97 (T): CA 65.947 65.947 66.664 -0.717 RESID 97 (T): CB 70.285 70.285 69.128 1.157 RESID 97 (T): H 7.250 7.250 8.198 -0.948 RESID 98 (K): N 121.102 121.102 122.639 -1.537 RESID 98 (K): HA 3.945 3.945 3.955 -0.010 RESID 98 (K): CA 59.628 59.628 59.413 0.215 RESID 98 (K): CB 31.927 31.927 31.786 0.141 RESID 98 (K): H 7.868 7.868 8.395 -0.527 RESID 99 (E): N 119.228 119.228 118.678 0.550 RESID 99 (E): HA 4.077 4.077 3.984 0.093 RESID 99 (E): CA 59.795 59.795 59.436 0.359 RESID 99 (E): CB 30.246 30.246 29.604 0.642 RESID 99 (E): H 8.384 8.384 8.717 -0.333 RESID 100 (A): N 118.915 118.915 122.294 -3.379 RESID 100 (A): HA 4.386 4.386 4.114 0.272 RESID 100 (A): CA 55.396 55.396 55.002 0.394 RESID 100 (A): CB 19.759 19.759 18.464 1.295 RESID 100 (A): H 7.382 7.382 7.468 -0.086 RESID 101 (L): N 117.978 117.978 115.737 2.241 RESID 101 (L): HA 4.020 4.020 4.043 -0.023 RESID 101 (L): CA 57.975 57.975 57.137 0.838 RESID 101 (L): CB 41.493 41.493 41.599 -0.106 RESID 101 (L): H 8.119 8.119 7.783 0.336 RESID 102 (D): N 120.478 120.478 120.485 -0.007 RESID 102 (D): HA 4.367 4.367 4.523 -0.156 RESID 102 (D): CA 57.352 57.352 57.007 0.345 RESID 102 (D): CB 39.722 39.722 40.932 -1.210 RESID 102 (D): H 8.679 8.679 7.777 0.902 RESID 103 (K): N 120.165 120.165 120.416 -0.251 RESID 103 (K): HA 4.164 4.164 4.112 0.052 RESID 103 (K): CA 58.364 58.364 59.168 -0.804 RESID 103 (K): CB 31.532 31.532 32.355 -0.823 RESID 103 (K): H 8.207 8.207 8.138 0.069 RESID 104 (I): N 119.852 119.852 118.357 1.495 RESID 104 (I): HA 3.810 3.810 3.807 0.003 RESID 104 (I): CA 64.608 64.608 65.219 -0.611 RESID 104 (I): CB 37.434 37.434 37.945 -0.511 RESID 104 (I): H 8.163 8.163 7.810 0.353 RESID 105 (E): N 121.415 121.415 119.928 1.487 RESID 105 (E): HA 4.035 4.035 4.001 0.034 RESID 105 (E): CA 59.634 59.634 59.576 0.058 RESID 105 (E): CB 32.756 32.756 29.209 3.547 RESID 105 (E): H 8.001 8.001 7.871 0.130 RESID 106 (E): N 119.228 119.228 119.804 -0.576 RESID 106 (E): HA 4.090 4.090 4.113 -0.023 RESID 106 (E): CA 59.267 59.267 59.648 -0.381 RESID 106 (E): CB 29.597 29.597 29.763 -0.166 RESID 106 (E): H 8.031 8.031 7.737 0.294 RESID 107 (E): N 118.915 118.915 119.516 -0.601 RESID 107 (E): HA 4.073 4.073 3.968 0.105 RESID 107 (E): CA 59.341 59.341 59.448 -0.107 RESID 107 (E): CB 29.870 29.870 29.720 0.151 RESID 107 (E): H 8.016 8.016 7.899 0.117 RESID 108 (Q): N 118.290 118.290 118.804 -0.514 RESID 108 (Q): HA 4.147 4.147 4.099 0.048 RESID 108 (Q): CA 58.407 58.407 58.406 0.001 RESID 108 (Q): CB 28.845 28.845 28.427 0.418 RESID 108 (Q): H 8.252 8.252 8.026 0.226 RESID 109 (N): N 118.290 118.290 117.981 0.309 RESID 109 (N): HA 4.617 4.617 4.411 0.206 RESID 109 (N): CA 54.882 54.882 56.170 -1.288 RESID 109 (N): CB 38.525 38.525 38.538 -0.013 RESID 109 (N): H 8.252 8.252 7.951 0.301 RESID 110 (K): N 120.478 120.478 119.811 0.667 RESID 110 (K): HA 4.230 4.230 4.064 0.166 RESID 110 (K): CA 58.311 58.311 59.783 -1.472 RESID 110 (K): CB 32.691 32.691 32.490 0.201 RESID 110 (K): H 8.031 8.031 8.079 -0.048 RESID 111 (S): N 114.540 114.540 114.275 0.265 RESID 111 (S): HA 4.368 4.368 4.292 0.076 RESID 111 (S): CA 59.764 59.764 60.855 -1.091 RESID 111 (S): CB 63.442 63.442 63.077 0.365 RESID 111 (S): H 8.031 8.031 7.697 0.334 RESID 112 (K): N 122.040 122.040 121.300 0.740 RESID 112 (K): HA 4.245 4.245 4.078 0.167 RESID 112 (K): CA 57.329 57.329 59.249 -1.920 RESID 112 (K): CB 32.775 32.775 32.702 0.073 RESID 112 (K): H 7.957 7.957 7.899 0.058 RESID 113 (K): N 120.790 120.790 117.996 2.794 RESID 113 (K): HA 4.150 4.150 4.096 0.055 RESID 113 (K): CA 59.134 59.134 58.933 0.201 RESID 113 (K): CB 32.766 32.766 32.608 0.159 RESID 113 (K): H 8.016 8.016 7.543 0.473 RESID 114 (K): N 121.728 121.728 118.224 3.504 RESID 114 (K): HA 4.263 4.263 4.331 -0.068 RESID 114 (K): CA 57.185 57.185 55.809 1.376 RESID 114 (K): CB 32.857 32.857 32.102 0.755 RESID 114 (K): H 8.119 8.119 7.297 0.822 RESID 115 (A): N 124.228 124.228 120.298 3.930 RESID 115 (A): HA 4.268 4.268 4.649 -0.381 RESID 115 (A): CA 53.035 53.035 52.526 0.509 RESID 115 (A): CB 19.038 19.038 19.091 -0.053 RESID 115 (A): H 8.178 8.178 7.787 0.391 RESID 116 (Q): N 119.228 119.228 119.039 0.189 RESID 116 (Q): HA 4.248 4.248 4.162 0.086 RESID 116 (Q): CA 56.549 56.549 57.452 -0.902 RESID 116 (Q): H 8.237 8.237 8.114 0.123 RESID 117 (Q): N 120.478 120.478 120.278 0.200 RESID 117 (Q): HA 4.269 4.269 4.193 0.076 RESID 117 (Q): CA 56.324 56.324 58.062 -1.738 RESID 117 (Q): CB 29.606 29.606 28.010 1.596 RESID 117 (Q): H 8.266 8.266 8.387 -0.121 RESID 118 (A): N 124.852 124.852 121.651 3.201 RESID 118 (A): HA 4.276 4.276 4.181 0.095 RESID 118 (A): CA 52.837 52.837 53.681 -0.844 RESID 118 (A): CB 19.062 19.062 18.328 0.734 RESID 118 (A): H 8.266 8.266 8.118 0.148 RESID 119 (A): N 122.978 122.978 121.137 1.841 RESID 119 (A): HA 4.294 4.294 4.331 -0.037 RESID 119 (A): CA 52.637 52.637 52.411 0.226 RESID 119 (A): CB 19.201 19.201 17.318 1.883 RESID 119 (A): H 8.163 8.163 8.210 -0.047 RESID 120 (A): N 122.665 122.665 124.543 -1.878 RESID 120 (A): HA 4.277 4.277 4.309 -0.032 RESID 120 (A): CA 52.736 52.736 52.563 0.173 RESID 120 (A): CB 19.167 19.167 20.160 -0.993 RESID 120 (A): H 8.163 8.163 8.181 -0.018 RESID 121 (D): N 119.228 119.228 122.193 -2.965 RESID 121 (D): HA 4.682 4.682 4.816 -0.134 RESID 121 (D): CA 54.264 54.264 53.281 0.983 RESID 121 (D): CB 41.128 41.128 39.787 1.341 RESID 121 (D): H 8.252 8.252 8.125 0.127 RESID 122 (T): N 113.602 113.602 116.231 -2.629 RESID 122 (T): HA 4.358 4.358 4.596 -0.238 RESID 122 (T): CA 61.971 61.971 60.843 1.127 RESID 122 (T): CB 69.586 69.586 67.939 1.647 RESID 122 (T): H 8.075 8.075 7.774 0.301 RESID 123 (G): N 110.478 110.478 112.177 -1.699 RESID 123 (G): CA 45.603 45.603 44.709 0.894 RESID 123 (G): H 8.414 8.414 8.361 0.053 RESID 124 (N): N 118.602 118.602 118.934 -0.332 RESID 124 (N): HA 4.608 4.608 5.027 -0.419 RESID 124 (N): CA 54.733 54.733 52.371 2.362 RESID 124 (N): CB 38.538 38.538 40.470 -1.932 RESID 124 (N): H 8.266 8.266 8.767 -0.501 RESID 125 (N): N 119.228 119.228 117.371 1.857 RESID 125 (N): HA 4.724 4.724 5.263 -0.539 RESID 125 (N): CA 53.453 53.453 52.382 1.071 RESID 125 (N): CB 38.813 38.813 40.789 -1.976 RESID 125 (N): H 8.443 8.443 8.814 -0.371 RESID 126 (S): N 115.790 115.790 115.001 0.789 RESID 126 (S): HA 4.388 4.388 4.636 -0.248 RESID 126 (S): CA 58.851 58.851 57.688 1.163 RESID 126 (S): CB 63.926 63.926 64.742 -0.816 RESID 126 (S): H 8.266 8.266 8.401 -0.135 RESID 127 (Q): N 121.728 121.728 119.916 1.812 RESID 127 (Q): HA 4.323 4.323 4.378 -0.055 RESID 127 (Q): CA 56.223 56.223 55.277 0.946 RESID 127 (Q): CB 29.168 29.168 29.314 -0.146 RESID 127 (Q): H 8.355 8.355 8.339 0.016 RESID 128 (V): N 119.852 119.852 120.454 -0.602 RESID 128 (V): HA 4.109 4.109 4.071 0.038 RESID 128 (V): CA 62.665 62.665 62.490 0.175 RESID 128 (V): CB 32.769 32.769 31.273 1.496 RESID 128 (V): H 7.986 7.986 8.271 -0.285 RESID 129 (S): N 117.978 117.978 124.239 -6.261 RESID 129 (S): HA 4.136 4.136 4.681 -0.545 RESID 129 (S): CA 58.404 58.404 58.003 0.401 RESID 129 (S): CB 63.755 63.755 63.053 0.702 RESID 129 (S): H 8.252 8.252 8.591 -0.339 RESID 130 (Q): N 121.728 121.728 123.180 -1.452 RESID 130 (Q): HA 4.355 4.355 4.422 -0.067 RESID 130 (Q): CA 56.150 56.150 55.037 1.113 RESID 130 (Q): CB 29.373 29.373 29.727 -0.354 RESID 130 (Q): H 8.355 8.355 8.370 -0.015 RESID 131 (N): N 118.290 118.290 118.293 -0.003 RESID 131 (N): HA 4.632 4.632 4.807 -0.175 RESID 131 (N): CA 53.568 53.568 53.552 0.016 RESID 131 (N): H 8.252 8.252 8.447 -0.195 N HA C CA CB H RESID 4 (R): -0.614 -0.446 ----- -0.314 0.541 -0.117 RESID 5 (A): -2.287 -0.242 ----- 0.443 -1.060 -0.054 RESID 6 (S): -2.461 -0.172 ----- 0.072 1.221 -0.373 RESID 7 (V): -3.184 -0.177 ----- 1.104 -0.199 -0.399 RESID 8 (L): -0.906 0.122 ----- -0.535 0.284 -0.048 RESID 9 (S): -0.219 0.014 ----- -0.306 -0.110 0.200 RESID 10 (G): 0.649 ----- ----- 0.810 ----- 0.273 RESID 11 (G): 1.271 ----- ----- 0.196 ----- 0.945 RESID 12 (E): -1.900 -0.167 ----- 0.639 1.724 0.188 RESID 13 (L): -0.339 0.108 ----- -0.364 -0.908 -0.093 RESID 14 (D): -2.782 -0.003 ----- -0.410 0.785 -0.264 RESID 15 (K): -4.957 -0.080 ----- -0.904 0.009 -0.340 RESID 16 (W): 0.726 -0.107 ----- -0.474 1.588 -0.032 RESID 17 (E): 11.804 0.331 ----- -1.842 0.262 -0.501 RESID 18 (K): -2.849 0.325 ----- -1.581 0.985 0.082 RESID 19 (I): 3.775 -0.390 ----- -0.410 0.530 -0.362 RESID 20 (R): 2.024 -0.032 ----- 1.642 -0.241 -0.326 RESID 21 (L): -0.226 -0.483 ----- 1.280 -0.508 0.043 RESID 22 (R): 3.813 0.196 ----- -0.471 -1.016 1.319 RESID 23 (P): ----- -0.175 ----- -0.510 -0.745 ----- RESID 24 (G): 5.406 ----- ----- 1.011 ----- 1.108 RESID 25 (G): -0.680 ----- ----- -0.024 ----- 0.379 RESID 26 (K): -1.989 -0.221 ----- 0.669 0.948 0.409 RESID 27 (K): -2.128 -0.235 ----- 0.971 -0.500 -0.033 RESID 28 (Q): 1.211 0.511 ----- -1.014 4.110 0.073 RESID 29 (Y): 0.279 -0.753 ----- 2.143 -2.251 -0.664 RESID 30 (K): -2.191 0.336 ----- -0.616 2.576 1.383 RESID 31 (L): 4.456 0.050 ----- 1.052 -0.958 0.937 RESID 32 (K): -3.503 0.215 ----- -0.153 -0.259 -0.227 RESID 33 (H): 2.849 -0.069 ----- 3.234 2.292 0.228 RESID 34 (I): -1.223 -0.104 ----- -0.986 -0.616 0.407 RESID 35 (V): 2.782 -0.203 ----- 1.186 1.086 -0.838 RESID 36 (W): -2.107 0.048 ----- 0.032 -0.862 0.713 RESID 37 (A): 0.067 -0.168 ----- -0.096 -0.776 0.065 RESID 38 (S): -2.991 -0.161 ----- 0.604 0.119 0.557 RESID 39 (R): -1.097 0.182 ----- -0.892 -0.108 -0.068 RESID 40 (E): 1.798 -0.008 ----- -0.107 0.607 0.854 RESID 41 (L): -3.945 -0.094 ----- 0.377 -1.892 -0.081 RESID 42 (E): -1.436 0.002 ----- 0.249 0.362 -0.351 RESID 43 (R): 0.595 0.013 ----- 0.446 -0.316 0.355 RESID 44 (F): -0.726 -0.061 ----- 1.112 0.867 -0.127 RESID 45 (A): -0.456 0.075 ----- 0.161 -0.555 0.326 RESID 46 (V): 0.417 -0.092 ----- 0.051 -0.966 0.125 RESID 47 (N): -1.211 -0.111 ----- -1.310 1.142 -0.470 RESID 48 (P): ----- -0.135 ----- -0.081 -0.133 ----- RESID 49 (G): 0.236 ----- ----- 0.186 ----- -0.006 RESID 50 (L): 0.279 0.172 ----- 0.567 -0.195 0.280 RESID 51 (L): -5.012 0.097 ----- -0.417 0.570 -0.156 RESID 52 (E): -2.304 -0.301 ----- 1.239 0.728 -0.359 RESID 53 (T): 12.088 -0.038 ----- -2.049 1.559 -0.126 RESID 54 (S): -1.868 -0.141 ----- 0.560 -0.126 0.434 RESID 55 (E): -0.498 -0.193 ----- 0.976 -0.402 0.467 RESID 56 (G): 2.361 ----- ----- 0.624 ----- 0.226 RESID 57 (C): -1.626 -0.090 ----- -0.012 20.161 0.203 RESID 58 (R): -0.254 -0.116 ----- -0.263 -0.347 0.678 RESID 59 (Q): 1.343 -0.084 ----- 0.583 -0.244 0.385 RESID 60 (I): 0.867 -0.135 ----- 0.479 -0.303 0.587 RESID 61 (L): -1.233 -0.225 ----- 0.958 -0.784 -0.408 RESID 62 (G): -3.120 ----- ----- 0.074 ----- -0.495 RESID 63 (Q): 1.275 -0.123 ----- 0.276 0.289 0.017 RESID 64 (L): -2.901 0.196 ----- -0.545 2.464 0.974 RESID 65 (Q): -0.688 0.025 ----- 0.632 -1.039 -0.436 RESID 66 (P): ----- 0.050 ----- 0.939 -0.136 ----- RESID 67 (S): -3.444 0.188 ----- -0.688 0.967 0.321 RESID 68 (L): -0.607 -0.019 ----- 0.054 0.333 -0.398 RESID 69 (Q): -2.636 -0.003 ----- 0.169 -0.569 -0.116 RESID 70 (T): -5.127 -0.069 ----- -0.207 -0.160 -0.292 RESID 71 (G): -0.883 ----- ----- 1.469 ----- 0.227 RESID 72 (S): -0.833 -0.127 ----- 0.154 -0.983 -0.127 RESID 73 (E): 2.985 0.033 ----- -1.015 -0.250 0.147 RESID 74 (E): 0.585 -0.054 ----- 0.673 -0.013 0.817 RESID 75 (L): 0.454 0.066 ----- -0.280 -0.744 0.022 RESID 76 (R): -0.042 -0.064 ----- -0.330 -1.135 -0.766 RESID 77 (S): -1.697 0.051 ----- 0.270 0.121 0.056 RESID 78 (L): 2.462 0.110 ----- 0.772 0.697 0.225 RESID 79 (Y): 0.189 -0.369 ----- 0.754 0.921 0.461 RESID 80 (N): -0.921 -0.229 ----- -0.313 0.089 0.830 RESID 81 (T): -3.497 -0.323 ----- 0.481 0.061 -0.067 RESID 82 (I): 0.054 -0.083 ----- -1.075 -0.922 -0.601 RESID 83 (A): 2.104 0.010 ----- 0.572 -0.102 1.395 RESID 84 (V): -1.015 -0.318 ----- 1.225 0.089 0.200 RESID 85 (L): 0.834 -0.152 ----- -0.178 0.313 0.016 RESID 86 (Y): -1.095 -0.130 ----- 1.089 0.064 0.631 RESID 87 (C): 0.548 -0.087 ----- 1.516 20.151 -1.002 RESID 88 (V): -0.030 0.155 ----- 0.309 0.055 0.936 RESID 89 (H): 2.641 0.489 ----- -0.283 -0.213 1.384 RESID 90 (Q): -0.270 0.283 ----- -2.090 1.250 -0.051 RESID 91 (R): 0.324 -0.343 ----- 0.713 -4.207 0.042 RESID 92 (I): -2.579 -0.048 ----- -2.148 0.620 0.447 RESID 93 (D): 1.700 -0.304 ----- 1.979 0.422 0.179 RESID 94 (V): 1.190 0.610 ----- -3.653 3.046 0.400 RESID 95 (K): -1.542 0.009 ----- -1.023 -0.131 0.772 RESID 96 (D): -1.019 0.172 ----- 0.754 1.161 -0.089 RESID 97 (T): -4.548 -0.382 ----- -0.717 1.157 -0.948 RESID 98 (K): -1.537 -0.010 ----- 0.215 0.141 -0.527 RESID 99 (E): 0.550 0.093 ----- 0.359 0.642 -0.333 RESID 100 (A): -3.379 0.272 ----- 0.394 1.295 -0.086 RESID 101 (L): 2.241 -0.023 ----- 0.838 -0.106 0.336 RESID 102 (D): -0.007 -0.156 ----- 0.345 -1.210 0.902 RESID 103 (K): -0.251 0.052 ----- -0.804 -0.823 0.069 RESID 104 (I): 1.495 0.003 ----- -0.611 -0.511 0.353 RESID 105 (E): 1.487 0.034 ----- 0.058 3.547 0.130 RESID 106 (E): -0.576 -0.023 ----- -0.381 -0.166 0.294 RESID 107 (E): -0.601 0.105 ----- -0.107 0.151 0.117 RESID 108 (Q): -0.514 0.048 ----- 0.001 0.418 0.226 RESID 109 (N): 0.309 0.206 ----- -1.288 -0.013 0.301 RESID 110 (K): 0.667 0.166 ----- -1.472 0.201 -0.048 RESID 111 (S): 0.265 0.076 ----- -1.091 0.365 0.334 RESID 112 (K): 0.740 0.167 ----- -1.920 0.073 0.058 RESID 113 (K): 2.794 0.055 ----- 0.201 0.159 0.473 RESID 114 (K): 3.504 -0.068 ----- 1.376 0.755 0.822 RESID 115 (A): 3.930 -0.381 ----- 0.509 -0.053 0.391 RESID 116 (Q): 0.189 0.086 ----- -0.902 ----- 0.123 RESID 117 (Q): 0.200 0.076 ----- -1.738 1.596 -0.121 RESID 118 (A): 3.201 0.095 ----- -0.844 0.734 0.148 RESID 119 (A): 1.841 -0.037 ----- 0.226 1.883 -0.047 RESID 120 (A): -1.878 -0.032 ----- 0.173 -0.993 -0.018 RESID 121 (D): -2.965 -0.134 ----- 0.983 1.341 0.127 RESID 122 (T): -2.629 -0.238 ----- 1.127 1.647 0.301 RESID 123 (G): -1.699 ----- ----- 0.894 ----- 0.053 RESID 124 (N): -0.332 -0.419 ----- 2.362 -1.932 -0.501 RESID 125 (N): 1.857 -0.539 ----- 1.071 -1.976 -0.371 RESID 126 (S): 0.789 -0.248 ----- 1.163 -0.816 -0.135 RESID 127 (Q): 1.812 -0.055 ----- 0.946 -0.146 0.016 RESID 128 (V): -0.602 0.038 ----- 0.175 1.496 -0.285 RESID 129 (S): -6.261 -0.545 ----- 0.401 0.702 -0.339 RESID 130 (Q): -1.452 -0.067 ----- 1.113 -0.354 -0.015 RESID 131 (N): -0.003 -0.175 ----- 0.016 ----- -0.195 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 126 Average Difference: 0.142 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 138 Average Difference: 0.030 +/- 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: 0.991 ppm Count: 129 Average Difference: -0.111 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 2.876 ppm Count: 118 Average Difference: -0.473 +/- 2.849 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 126 Average Difference: -0.120 +/- 0.473 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 125.174 -1.332 RESID 3 (A): HA 4.328 4.328 4.493 -0.165 RESID 3 (A): CA 52.537 52.537 52.068 0.469 RESID 3 (A): CB 17.251 17.251 19.519 -2.268 RESID 3 (A): H 8.183 8.183 8.377 -0.194 RESID 4 (R): N 120.165 120.165 119.769 0.396 RESID 4 (R): HA 4.256 4.256 4.552 -0.296 RESID 4 (R): CA 55.965 55.965 55.704 0.261 RESID 4 (R): CB 30.961 30.961 31.629 -0.668 RESID 4 (R): H 8.429 8.429 7.941 0.488 RESID 5 (A): N 125.165 125.165 126.158 -0.993 RESID 5 (A): HA 4.282 4.282 4.627 -0.345 RESID 5 (A): CA 52.371 52.371 51.797 0.574 RESID 5 (A): CB 19.672 19.672 19.279 0.393 RESID 5 (A): H 8.370 8.370 8.487 -0.117 RESID 6 (S): N 114.540 114.540 115.939 -1.399 RESID 6 (S): HA 4.479 4.479 4.628 -0.149 RESID 6 (S): CA 57.804 57.804 57.644 0.160 RESID 6 (S): CB 64.034 64.034 63.183 0.851 RESID 6 (S): H 8.134 8.134 8.132 0.002 RESID 7 (V): N 121.415 121.415 121.393 0.022 RESID 7 (V): HA 3.617 3.617 3.882 -0.265 RESID 7 (V): CA 65.711 65.711 63.078 2.633 RESID 7 (V): CB 31.936 31.936 32.161 -0.225 RESID 7 (V): H 8.119 8.119 8.105 0.014 RESID 8 (L): N 115.478 115.478 116.886 -1.408 RESID 8 (L): HA 4.932 4.932 4.768 0.164 RESID 8 (L): CA 52.507 52.507 53.191 -0.684 RESID 8 (L): CB 44.303 44.303 43.833 0.470 RESID 8 (L): H 7.382 7.382 7.534 -0.152 RESID 9 (S): N 118.290 118.290 119.824 -1.534 RESID 9 (S): HA 4.606 4.606 4.556 0.050 RESID 9 (S): CA 57.197 57.197 57.433 -0.236 RESID 9 (S): CB 65.426 65.426 65.082 0.344 RESID 9 (S): H 9.166 9.166 8.943 0.223 RESID 10 (G): N 109.228 109.228 108.383 0.845 RESID 10 (G): CA 47.674 47.674 47.048 0.626 RESID 10 (G): H 8.959 8.959 8.695 0.264 RESID 11 (G): N 111.102 111.102 109.900 1.202 RESID 11 (G): CA 46.661 46.661 46.440 0.221 RESID 11 (G): H 8.782 8.782 7.895 0.887 RESID 12 (E): N 120.165 120.165 122.119 -1.954 RESID 12 (E): HA 3.950 3.950 4.032 -0.082 RESID 12 (E): CA 59.096 59.096 58.620 0.476 RESID 12 (E): CB 31.290 31.290 29.462 1.828 RESID 12 (E): H 7.751 7.751 7.600 0.151 RESID 13 (L): N 121.415 121.415 121.787 -0.372 RESID 13 (L): HA 4.108 4.108 4.068 0.040 RESID 13 (L): CA 58.062 58.062 58.371 -0.309 RESID 13 (L): CB 40.936 40.936 41.855 -0.919 RESID 13 (L): H 8.340 8.340 8.354 -0.014 RESID 14 (D): N 116.415 116.415 119.281 -2.866 RESID 14 (D): HA 4.393 4.393 4.353 0.040 RESID 14 (D): CA 57.136 57.136 57.873 -0.737 RESID 14 (D): CB 41.086 41.086 40.725 0.361 RESID 14 (D): H 7.574 7.574 7.857 -0.283 RESID 15 (K): N 115.478 115.478 120.012 -4.534 RESID 15 (K): HA 4.046 4.046 4.089 -0.043 RESID 15 (K): CA 58.402 58.402 59.503 -1.101 RESID 15 (K): CB 32.359 32.359 32.456 -0.097 RESID 15 (K): H 7.117 7.117 7.643 -0.526 RESID 16 (W): N 121.693 121.693 121.654 0.039 RESID 16 (W): HA 4.025 4.025 4.153 -0.128 RESID 16 (W): CA 60.286 60.286 60.505 -0.219 RESID 16 (W): CB 31.113 31.113 29.639 1.474 RESID 16 (W): H 8.646 8.646 8.288 0.358 RESID 17 (E): N 127.710 127.710 116.483 11.227 RESID 17 (E): HA 4.691 4.691 4.338 0.353 RESID 17 (E): CA 56.769 56.769 58.650 -1.881 RESID 17 (E): CB 29.745 29.745 29.476 0.269 RESID 17 (E): H 7.571 7.571 8.309 -0.738 RESID 18 (K): N 115.790 115.790 119.150 -3.360 RESID 18 (K): HA 4.497 4.497 4.221 0.276 RESID 18 (K): CA 55.569 55.569 57.660 -2.091 RESID 18 (K): CB 33.939 33.939 33.195 0.744 RESID 18 (K): H 7.456 7.456 7.302 0.154 RESID 19 (I): N 124.228 124.228 119.892 4.336 RESID 19 (I): HA 3.557 3.557 3.994 -0.437 RESID 19 (I): CA 63.120 63.120 63.767 -0.647 RESID 19 (I): CB 38.182 38.182 37.679 0.503 RESID 19 (I): H 7.633 7.633 8.175 -0.542 RESID 20 (R): N 125.790 125.790 123.869 1.921 RESID 20 (R): HA 4.428 4.428 4.461 -0.033 RESID 20 (R): CA 56.495 56.495 55.052 1.443 RESID 20 (R): CB 31.537 31.537 31.744 -0.207 RESID 20 (R): H 8.031 8.031 8.375 -0.344 RESID 21 (L): N 120.165 120.165 120.243 -0.078 RESID 21 (L): HA 3.446 3.446 3.896 -0.450 RESID 21 (L): CA 58.235 58.235 56.868 1.367 RESID 21 (L): CB 41.535 41.535 42.039 -0.504 RESID 21 (L): H 7.810 7.810 8.172 -0.362 RESID 22 (R): N 119.540 119.540 115.342 4.198 RESID 22 (R): HA 4.845 4.845 4.642 0.203 RESID 22 (R): CA 52.844 52.844 53.552 -0.708 RESID 22 (R): CB 31.617 31.617 32.678 -1.060 RESID 22 (R): H 8.974 8.974 7.584 1.390 RESID 23 (P): HA 4.360 4.360 4.347 0.013 RESID 23 (P): CA 63.436 63.436 64.677 -1.241 RESID 23 (P): CB 31.565 31.565 32.096 -0.531 RESID 24 (G): N 112.665 112.665 106.725 5.940 RESID 24 (G): CA 45.805 45.805 44.312 1.493 RESID 24 (G): H 9.138 9.138 7.890 1.248 RESID 25 (G): N 107.978 107.978 107.756 0.222 RESID 25 (G): CA 44.572 44.572 44.492 0.080 RESID 25 (G): H 8.134 8.134 7.458 0.676 RESID 26 (K): N 117.665 117.665 119.753 -2.088 RESID 26 (K): HA 4.264 4.264 4.528 -0.264 RESID 26 (K): CA 56.853 56.853 55.962 0.891 RESID 26 (K): CB 34.056 34.056 32.593 1.463 RESID 26 (K): H 8.665 8.665 8.407 0.258 RESID 27 (K): N 117.925 117.925 119.797 -1.872 RESID 27 (K): HA 4.311 4.311 4.594 -0.283 RESID 27 (K): CA 57.211 57.211 55.504 1.707 RESID 27 (K): CB 33.878 33.878 35.091 -1.213 RESID 27 (K): H 7.817 7.817 7.647 0.170 RESID 28 (Q): N 122.978 122.978 119.192 3.786 RESID 28 (Q): HA 4.816 4.816 4.353 0.463 RESID 28 (Q): CA 54.473 54.473 54.953 -0.480 RESID 28 (Q): CB 34.054 34.054 30.161 3.893 RESID 28 (Q): H 8.458 8.458 8.338 0.120 RESID 29 (Y): N 119.540 119.540 119.541 -0.001 RESID 29 (Y): HA 3.732 3.732 4.476 -0.744 RESID 29 (Y): CA 61.010 61.010 58.822 2.188 RESID 29 (Y): CB 37.216 37.216 39.402 -2.186 RESID 29 (Y): H 7.824 7.824 8.480 -0.656 RESID 30 (K): N 117.978 117.978 120.943 -2.965 RESID 30 (K): HA 5.216 5.216 4.949 0.267 RESID 30 (K): CA 54.065 54.065 55.098 -1.033 RESID 30 (K): CB 38.588 38.588 36.214 2.374 RESID 30 (K): H 10.610 10.610 9.190 1.420 RESID 31 (L): N 128.602 128.602 124.541 4.061 RESID 31 (L): HA 4.181 4.181 4.061 0.120 RESID 31 (L): CA 59.234 59.234 58.379 0.855 RESID 31 (L): CB 41.002 41.002 41.637 -0.635 RESID 31 (L): H 9.991 9.991 8.816 1.175 RESID 32 (K): N 115.165 115.165 119.473 -4.308 RESID 32 (K): HA 4.145 4.145 3.975 0.170 RESID 32 (K): CA 59.097 59.097 58.949 0.148 RESID 32 (K): CB 31.559 31.559 31.672 -0.112 RESID 32 (K): H 8.399 8.399 8.628 -0.229 RESID 33 (H): N 119.540 119.540 117.018 2.522 RESID 33 (H): HA 4.604 4.604 4.724 -0.120 RESID 33 (H): CA 62.891 62.891 59.322 3.569 RESID 33 (H): CB 32.784 32.784 30.652 2.132 RESID 33 (H): H 8.193 8.193 7.886 0.307 RESID 34 (I): N 119.540 119.540 120.312 -0.772 RESID 34 (I): HA 3.794 3.794 3.706 0.088 RESID 34 (I): CA 63.848 63.848 65.200 -1.351 RESID 34 (I): CB 36.979 36.979 37.637 -0.658 RESID 34 (I): H 7.898 7.898 7.456 0.442 RESID 35 (V): N 122.040 122.040 119.702 2.338 RESID 35 (V): HA 3.612 3.612 3.719 -0.107 RESID 35 (V): CA 66.746 66.746 66.610 0.136 RESID 35 (V): CB 32.142 32.142 31.928 0.214 RESID 35 (V): H 7.706 7.706 8.594 -0.888 RESID 36 (W): N 119.986 119.986 121.505 -1.519 RESID 36 (W): HA 4.233 4.233 4.189 0.044 RESID 36 (W): CA 62.110 62.110 61.618 0.492 RESID 36 (W): CB 28.412 28.412 29.441 -1.029 RESID 36 (W): H 8.452 8.452 7.743 0.709 RESID 37 (A): N 120.478 120.478 119.104 1.374 RESID 37 (A): HA 3.390 3.390 3.736 -0.346 RESID 37 (A): CA 55.113 55.113 54.638 0.475 RESID 37 (A): CB 17.430 17.430 18.474 -1.044 RESID 37 (A): H 8.311 8.311 8.150 0.161 RESID 38 (S): N 111.415 111.415 115.246 -3.831 RESID 38 (S): HA 3.906 3.906 4.094 -0.188 RESID 38 (S): CA 62.801 62.801 61.514 1.287 RESID 38 (S): CB 62.829 62.829 63.073 -0.244 RESID 38 (S): H 8.259 8.259 7.822 0.437 RESID 39 (R): N 119.852 119.852 119.961 -0.109 RESID 39 (R): HA 4.146 4.146 4.077 0.069 RESID 39 (R): CA 58.410 58.410 58.151 0.259 RESID 39 (R): CB 30.008 30.008 29.976 0.032 RESID 39 (R): H 7.559 7.559 7.716 -0.157 RESID 40 (E): N 121.102 121.102 119.235 1.867 RESID 40 (E): HA 3.787 3.787 3.883 -0.096 RESID 40 (E): CA 58.281 58.281 57.800 0.481 RESID 40 (E): CB 29.674 29.674 29.293 0.381 RESID 40 (E): H 8.222 8.222 7.325 0.897 RESID 41 (L): N 117.040 117.040 120.847 -3.807 RESID 41 (L): HA 3.953 3.953 4.153 -0.200 RESID 41 (L): CA 58.323 58.323 57.682 0.641 RESID 41 (L): CB 40.180 40.180 42.179 -1.999 RESID 41 (L): H 8.016 8.016 7.620 0.396 RESID 42 (E): N 117.352 117.352 118.542 -1.190 RESID 42 (E): HA 4.127 4.127 4.003 0.124 RESID 42 (E): CA 59.571 59.571 59.066 0.505 RESID 42 (E): CB 29.665 29.665 29.283 0.382 RESID 42 (E): H 7.559 7.559 7.655 -0.096 RESID 43 (R): N 119.540 119.540 118.366 1.174 RESID 43 (R): HA 4.042 4.042 3.995 0.047 RESID 43 (R): CA 58.490 58.490 57.769 0.722 RESID 43 (R): CB 29.665 29.665 29.890 -0.224 RESID 43 (R): H 7.647 7.647 7.440 0.207 RESID 44 (F): N 117.665 117.665 118.160 -0.495 RESID 44 (F): HA 4.614 4.614 4.638 -0.024 RESID 44 (F): CA 57.358 57.358 56.449 0.909 RESID 44 (F): CB 39.166 39.166 37.833 1.333 RESID 44 (F): H 7.529 7.529 7.571 -0.042 RESID 45 (A): N 118.915 118.915 119.988 -1.073 RESID 45 (A): HA 4.015 4.015 3.932 0.083 RESID 45 (A): CA 53.414 53.414 53.392 0.022 RESID 45 (A): CB 16.279 16.279 17.065 -0.786 RESID 45 (A): H 7.928 7.928 7.722 0.206 RESID 46 (V): N 119.540 119.540 118.871 0.669 RESID 46 (V): HA 4.095 4.095 4.137 -0.042 RESID 46 (V): CA 60.821 60.821 61.113 -0.292 RESID 46 (V): CB 33.366 33.366 32.805 0.561 RESID 46 (V): H 7.765 7.765 7.668 0.097 RESID 47 (N): N 125.790 125.790 127.809 -2.019 RESID 47 (N): HA 4.646 4.646 4.728 -0.082 RESID 47 (N): CA 50.997 50.997 52.948 -1.951 RESID 47 (N): CB 39.086 39.086 38.335 0.751 RESID 47 (N): H 8.399 8.399 8.910 -0.511 RESID 48 (P): HA 4.222 4.222 4.362 -0.140 RESID 48 (P): CA 64.314 64.314 64.230 0.084 RESID 48 (P): CB 31.740 31.740 31.829 -0.090 RESID 49 (G): N 108.290 108.290 107.680 0.610 RESID 49 (G): CA 46.530 46.530 46.121 0.409 RESID 49 (G): H 8.620 8.620 8.554 0.066 RESID 50 (L): N 121.728 121.728 121.426 0.302 RESID 50 (L): HA 4.146 4.146 4.146 0.000 RESID 50 (L): CA 57.241 57.241 56.066 1.175 RESID 50 (L): CB 41.563 41.563 41.810 -0.247 RESID 50 (L): H 7.765 7.765 7.501 0.264 RESID 51 (L): N 112.040 112.040 117.874 -5.834 RESID 51 (L): HA 4.238 4.238 4.151 0.087 RESID 51 (L): CA 56.507 56.507 56.971 -0.464 RESID 51 (L): CB 42.490 42.490 41.965 0.525 RESID 51 (L): H 7.412 7.412 7.669 -0.257 RESID 52 (E): N 114.540 114.540 113.746 0.794 RESID 52 (E): HA 4.055 4.055 4.379 -0.324 RESID 52 (E): CA 58.384 58.384 55.153 3.231 RESID 52 (E): CB 31.058 31.058 29.403 1.655 RESID 52 (E): H 7.500 7.500 7.621 -0.121 RESID 53 (T): N 122.978 122.978 110.726 12.252 RESID 53 (T): HA 4.402 4.402 4.571 -0.169 RESID 53 (T): CA 58.306 58.306 60.160 -1.854 RESID 53 (T): CB 73.222 73.222 71.580 1.642 RESID 53 (T): H 7.235 7.235 7.589 -0.354 RESID 54 (S): N 119.228 119.228 121.821 -2.593 RESID 54 (S): HA 4.043 4.043 4.295 -0.252 RESID 54 (S): CA 62.657 62.657 61.585 1.072 RESID 54 (S): CB 62.562 62.562 62.881 -0.319 RESID 54 (S): H 9.313 9.313 8.905 0.408 RESID 55 (E): N 121.233 121.233 120.696 0.537 RESID 55 (E): HA 4.069 4.069 4.314 -0.245 RESID 55 (E): CA 59.675 59.675 58.472 1.203 RESID 55 (E): CB 28.999 28.999 29.626 -0.627 RESID 55 (E): H 8.975 8.975 8.566 0.409 RESID 56 (G): N 110.790 110.790 108.753 2.037 RESID 56 (G): CA 47.866 47.866 47.362 0.504 RESID 56 (G): H 8.517 8.517 8.273 0.244 RESID 57 (C): N 118.602 118.602 119.370 -0.768 RESID 57 (C): HA 4.020 4.020 4.150 -0.130 RESID 57 (C): CA 64.602 64.602 63.180 1.422 RESID 57 (C): CB 47.795 47.795 27.537 20.259 RESID 57 (C): H 8.122 8.122 8.372 -0.250 RESID 58 (R): N 119.540 119.540 119.193 0.347 RESID 58 (R): HA 3.550 3.550 3.502 0.048 RESID 58 (R): CA 59.707 59.707 59.048 0.659 RESID 58 (R): CB 29.449 29.449 29.971 -0.522 RESID 58 (R): H 8.488 8.488 7.568 0.920 RESID 59 (Q): N 119.852 119.852 119.020 0.832 RESID 59 (Q): HA 4.052 4.052 4.024 0.028 RESID 59 (Q): CA 59.400 59.400 58.823 0.577 RESID 59 (Q): CB 28.234 28.234 28.749 -0.515 RESID 59 (Q): H 8.016 8.016 7.549 0.467 RESID 60 (I): N 120.790 120.790 119.876 0.914 RESID 60 (I): HA 3.611 3.611 3.699 -0.088 RESID 60 (I): CA 65.590 65.590 65.153 0.438 RESID 60 (I): CB 37.850 37.850 37.844 0.006 RESID 60 (I): H 8.163 8.163 8.351 -0.188 RESID 61 (L): N 118.915 118.915 118.183 0.732 RESID 61 (L): HA 3.895 3.895 4.254 -0.359 RESID 61 (L): CA 58.654 58.654 57.282 1.373 RESID 61 (L): CB 40.776 40.776 41.130 -0.354 RESID 61 (L): H 8.370 8.370 7.442 0.928 RESID 62 (G): N 104.332 104.332 106.697 -2.365 RESID 62 (G): CA 47.184 47.184 46.730 0.454 RESID 62 (G): H 7.883 7.883 7.659 0.224 RESID 63 (Q): N 119.852 119.852 118.871 0.981 RESID 63 (Q): HA 4.152 4.152 4.275 -0.123 RESID 63 (Q): CA 57.994 57.994 57.490 0.504 RESID 63 (Q): CB 29.199 29.199 29.207 -0.008 RESID 63 (Q): H 7.795 7.795 7.577 0.218 RESID 64 (L): N 117.040 117.040 119.713 -2.673 RESID 64 (L): HA 4.281 4.281 4.045 0.236 RESID 64 (L): CA 56.101 56.101 56.762 -0.661 RESID 64 (L): CB 44.243 44.243 42.038 2.205 RESID 64 (L): H 8.252 8.252 7.477 0.775 RESID 65 (Q): N 118.915 118.915 119.795 -0.880 RESID 65 (Q): HA 3.779 3.779 3.824 -0.045 RESID 65 (Q): CA 61.547 61.547 60.991 0.556 RESID 65 (Q): CB 25.864 25.864 26.778 -0.914 RESID 65 (Q): H 8.104 8.104 8.276 -0.172 RESID 66 (P): HA 4.383 4.383 4.342 0.041 RESID 66 (P): CA 65.917 65.917 64.987 0.930 RESID 66 (P): CB 31.099 31.099 31.225 -0.126 RESID 67 (S): N 111.415 111.415 113.792 -2.377 RESID 67 (S): HA 4.493 4.493 4.375 0.118 RESID 67 (S): CA 59.696 59.696 60.491 -0.795 RESID 67 (S): CB 64.031 64.031 63.154 0.877 RESID 67 (S): H 7.824 7.824 7.612 0.212 RESID 68 (L): N 121.102 121.102 122.131 -1.029 RESID 68 (L): HA 3.816 3.816 3.773 0.043 RESID 68 (L): CA 57.948 57.948 58.186 -0.238 RESID 68 (L): CB 41.769 41.769 41.364 0.405 RESID 68 (L): H 7.647 7.647 7.979 -0.332 RESID 69 (Q): N 116.415 116.415 119.099 -2.684 RESID 69 (Q): HA 4.069 4.069 4.046 0.023 RESID 69 (Q): CA 58.470 58.470 58.377 0.093 RESID 69 (Q): CB 28.428 28.428 28.814 -0.386 RESID 69 (Q): H 8.060 8.060 8.367 -0.307 RESID 70 (T): N 106.728 106.728 112.940 -6.212 RESID 70 (T): HA 4.481 4.481 4.576 -0.095 RESID 70 (T): CA 61.291 61.291 61.215 0.076 RESID 70 (T): CB 69.415 69.415 68.973 0.442 RESID 70 (T): H 7.515 7.515 7.611 -0.096 RESID 71 (G): N 109.540 109.540 109.655 -0.115 RESID 71 (G): CA 45.553 45.553 43.992 1.561 RESID 71 (G): H 7.692 7.692 7.486 0.206 RESID 72 (S): N 114.540 114.540 115.361 -0.821 RESID 72 (S): HA 4.625 4.625 4.735 -0.110 RESID 72 (S): CA 57.319 57.319 56.831 0.488 RESID 72 (S): CB 64.599 64.599 65.260 -0.661 RESID 72 (S): H 8.045 8.045 7.922 0.123 RESID 73 (E): N 124.228 124.228 120.991 3.237 RESID 73 (E): HA 4.087 4.087 4.025 0.062 RESID 73 (E): CA 59.380 59.380 60.157 -0.777 RESID 73 (E): CB 29.302 29.302 29.578 -0.276 RESID 73 (E): H 9.092 9.092 8.945 0.147 RESID 74 (E): N 120.165 120.165 119.392 0.773 RESID 74 (E): HA 4.289 4.289 4.392 -0.103 RESID 74 (E): CA 60.228 60.228 59.377 0.851 RESID 74 (E): CB 29.462 29.462 29.535 -0.073 RESID 74 (E): H 8.665 8.665 7.825 0.840 RESID 75 (L): N 121.415 121.415 121.389 0.026 RESID 75 (L): HA 4.161 4.161 3.980 0.181 RESID 75 (L): CA 57.953 57.953 58.664 -0.711 RESID 75 (L): CB 41.268 41.268 42.009 -0.741 RESID 75 (L): H 7.765 7.765 7.661 0.104 RESID 76 (R): N 119.228 119.228 118.923 0.305 RESID 76 (R): HA 3.933 3.933 3.901 0.032 RESID 76 (R): CA 59.682 59.682 60.102 -0.420 RESID 76 (R): CB 29.197 29.197 30.220 -1.023 RESID 76 (R): H 7.868 7.868 8.421 -0.553 RESID 77 (S): N 114.228 114.228 115.699 -1.471 RESID 77 (S): HA 4.263 4.263 4.175 0.088 RESID 77 (S): CA 62.668 62.668 62.746 -0.078 RESID 77 (S): CB 62.849 62.849 63.026 -0.177 RESID 77 (S): H 8.576 8.576 8.376 0.200 RESID 78 (L): N 125.790 125.790 123.222 2.568 RESID 78 (L): HA 4.421 4.421 4.315 0.106 RESID 78 (L): CA 58.962 58.962 58.008 0.954 RESID 78 (L): CB 42.043 42.043 41.402 0.641 RESID 78 (L): H 8.458 8.458 7.941 0.517 RESID 79 (Y): N 119.852 119.852 119.374 0.478 RESID 79 (Y): HA 3.661 3.661 4.109 -0.448 RESID 79 (Y): CA 62.802 62.802 61.756 1.046 RESID 79 (Y): CB 39.194 39.194 38.406 0.789 RESID 79 (Y): H 8.694 8.694 8.586 0.108 RESID 80 (N): N 117.040 117.040 116.659 0.381 RESID 80 (N): HA 4.284 4.284 4.526 -0.242 RESID 80 (N): CA 55.787 55.787 56.434 -0.647 RESID 80 (N): CB 37.839 37.839 38.568 -0.729 RESID 80 (N): H 8.871 8.871 8.456 0.415 RESID 81 (T): N 115.790 115.790 117.567 -1.777 RESID 81 (T): HA 3.945 3.945 4.384 -0.439 RESID 81 (T): CA 67.855 67.855 66.516 1.339 RESID 81 (T): CB 69.140 69.140 69.468 -0.328 RESID 81 (T): H 8.119 8.119 7.666 0.453 RESID 82 (I): N 121.102 121.102 121.907 -0.805 RESID 82 (I): HA 3.668 3.668 3.777 -0.109 RESID 82 (I): CA 64.520 64.520 65.421 -0.901 RESID 82 (I): CB 36.486 36.486 37.381 -0.895 RESID 82 (I): H 8.090 8.090 8.828 -0.738 RESID 83 (A): N 125.165 125.165 122.323 2.842 RESID 83 (A): HA 3.891 3.891 3.935 -0.044 RESID 83 (A): CA 55.855 55.855 55.273 0.582 RESID 83 (A): CB 17.848 17.848 17.866 -0.018 RESID 83 (A): H 8.782 8.782 7.569 1.213 RESID 84 (V): N 117.665 117.665 119.488 -1.823 RESID 84 (V): HA 3.328 3.328 3.694 -0.366 RESID 84 (V): CA 67.465 67.465 66.164 1.301 RESID 84 (V): CB 30.695 30.695 31.349 -0.654 RESID 84 (V): H 7.795 7.795 7.410 0.385 RESID 85 (L): N 122.040 122.040 120.968 1.072 RESID 85 (L): HA 3.815 3.815 3.938 -0.123 RESID 85 (L): CA 58.310 58.310 58.211 0.099 RESID 85 (L): CB 42.148 42.148 41.592 0.556 RESID 85 (L): H 8.163 8.163 8.448 -0.285 RESID 86 (Y): N 118.915 118.915 120.077 -1.162 RESID 86 (Y): HA 3.912 3.912 4.042 -0.130 RESID 86 (Y): CA 62.818 62.818 61.148 1.670 RESID 86 (Y): CB 38.287 38.287 37.889 0.398 RESID 86 (Y): H 9.062 9.062 8.010 1.052 RESID 87 (C): N 116.102 116.102 117.080 -0.978 RESID 87 (C): HA 3.794 3.794 3.635 0.159 RESID 87 (C): CA 65.966 65.966 64.449 1.517 RESID 87 (C): CB 46.557 46.557 27.261 19.296 RESID 87 (C): H 7.515 7.515 7.701 -0.186 RESID 88 (V): N 119.978 119.978 118.728 1.250 RESID 88 (V): HA 3.878 3.878 3.815 0.063 RESID 88 (V): CA 66.446 66.446 66.258 0.188 RESID 88 (V): CB 31.496 31.496 31.724 -0.228 RESID 88 (V): H 8.448 8.448 7.440 1.008 RESID 89 (H): N 118.915 118.915 116.138 2.777 RESID 89 (H): HA 4.875 4.875 4.604 0.271 RESID 89 (H): CA 57.120 57.120 56.059 1.061 RESID 89 (H): CB 29.083 29.083 29.351 -0.268 RESID 89 (H): H 8.797 8.797 7.334 1.463 RESID 90 (Q): N 116.728 116.728 117.839 -1.111 RESID 90 (Q): HA 4.385 4.385 4.241 0.144 RESID 90 (Q): CA 55.289 55.289 54.507 0.782 RESID 90 (Q): CB 30.952 30.952 28.509 2.443 RESID 90 (Q): H 7.986 7.986 7.355 0.631 RESID 91 (R): N 115.165 115.165 117.683 -2.518 RESID 91 (R): HA 4.013 4.013 3.919 0.094 RESID 91 (R): CA 57.183 57.183 56.887 0.296 RESID 91 (R): CB 26.049 26.049 27.596 -1.547 RESID 91 (R): H 7.883 7.883 7.774 0.109 RESID 92 (I): N 120.087 120.087 120.101 -0.014 RESID 92 (I): HA 3.985 3.985 4.197 -0.212 RESID 92 (I): CA 60.656 60.656 60.495 0.161 RESID 92 (I): CB 38.930 38.930 39.618 -0.688 RESID 92 (I): H 8.335 8.335 8.099 0.236 RESID 93 (D): N 129.228 129.228 127.043 2.185 RESID 93 (D): HA 4.485 4.485 4.929 -0.444 RESID 93 (D): CA 55.043 55.043 52.839 2.204 RESID 93 (D): CB 40.396 40.396 41.972 -1.576 RESID 93 (D): H 8.620 8.620 8.496 0.124 RESID 94 (V): N 115.790 115.790 118.291 -2.501 RESID 94 (V): HA 4.633 4.633 4.751 -0.118 RESID 94 (V): CA 59.120 59.120 59.172 -0.052 RESID 94 (V): CB 35.512 35.512 34.901 0.611 RESID 94 (V): H 7.751 7.751 8.185 -0.434 RESID 95 (K): N 118.915 118.915 118.001 0.914 RESID 95 (K): HA 4.393 4.393 4.538 -0.145 RESID 95 (K): CA 56.671 56.671 56.991 -0.320 RESID 95 (K): CB 34.008 34.008 34.296 -0.288 RESID 95 (K): H 9.239 9.239 8.793 0.446 RESID 96 (D): N 112.040 112.040 115.079 -3.039 RESID 96 (D): HA 5.562 5.562 5.402 0.160 RESID 96 (D): CA 52.829 52.829 52.870 -0.041 RESID 96 (D): CB 44.604 44.604 43.132 1.472 RESID 96 (D): H 7.412 7.412 7.498 -0.086 RESID 97 (T): N 109.540 109.540 114.003 -4.463 RESID 97 (T): HA 3.661 3.661 4.095 -0.434 RESID 97 (T): CA 65.947 65.947 65.538 0.409 RESID 97 (T): CB 70.285 70.285 68.790 1.495 RESID 97 (T): H 7.250 7.250 8.246 -0.996 RESID 98 (K): N 121.102 121.102 122.117 -1.015 RESID 98 (K): HA 3.945 3.945 3.942 0.003 RESID 98 (K): CA 59.628 59.628 60.031 -0.403 RESID 98 (K): CB 31.927 31.927 32.117 -0.190 RESID 98 (K): H 7.868 7.868 7.878 -0.010 RESID 99 (E): N 119.228 119.228 118.453 0.775 RESID 99 (E): HA 4.077 4.077 3.999 0.078 RESID 99 (E): CA 59.795 59.795 59.387 0.408 RESID 99 (E): CB 30.246 30.246 29.498 0.748 RESID 99 (E): H 8.384 8.384 8.720 -0.336 RESID 100 (A): N 118.915 118.915 122.097 -3.182 RESID 100 (A): HA 4.386 4.386 4.116 0.270 RESID 100 (A): CA 55.396 55.396 54.805 0.591 RESID 100 (A): CB 19.759 19.759 18.518 1.241 RESID 100 (A): H 7.382 7.382 7.461 -0.079 RESID 101 (L): N 117.978 117.978 119.736 -1.758 RESID 101 (L): HA 4.020 4.020 4.032 -0.012 RESID 101 (L): CA 57.975 57.975 57.882 0.093 RESID 101 (L): CB 41.493 41.493 40.906 0.587 RESID 101 (L): H 8.119 8.119 8.203 -0.084 RESID 102 (D): N 120.478 120.478 119.654 0.824 RESID 102 (D): HA 4.367 4.367 4.301 0.066 RESID 102 (D): CA 57.352 57.352 57.529 -0.177 RESID 102 (D): CB 39.722 39.722 40.539 -0.818 RESID 102 (D): H 8.679 8.679 8.497 0.182 RESID 103 (K): N 120.165 120.165 118.645 1.520 RESID 103 (K): HA 4.164 4.164 4.116 0.048 RESID 103 (K): CA 58.364 58.364 59.277 -0.913 RESID 103 (K): CB 31.532 31.532 32.413 -0.880 RESID 103 (K): H 8.207 8.207 7.551 0.656 RESID 104 (I): N 119.852 119.852 119.441 0.411 RESID 104 (I): HA 3.810 3.810 4.229 -0.419 RESID 104 (I): CA 64.608 64.608 64.157 0.451 RESID 104 (I): CB 37.434 37.434 38.285 -0.852 RESID 104 (I): H 8.163 8.163 7.625 0.538 RESID 105 (E): N 121.415 121.415 121.233 0.182 RESID 105 (E): HA 4.035 4.035 4.003 0.032 RESID 105 (E): CA 59.634 59.634 59.819 -0.185 RESID 105 (E): CB 32.756 32.756 29.570 3.186 RESID 105 (E): H 8.001 8.001 8.133 -0.132 RESID 106 (E): N 119.228 119.228 119.164 0.064 RESID 106 (E): HA 4.090 4.090 4.084 0.006 RESID 106 (E): CA 59.267 59.267 59.380 -0.113 RESID 106 (E): CB 29.597 29.597 29.641 -0.044 RESID 106 (E): H 8.031 8.031 8.585 -0.554 RESID 107 (E): N 118.915 118.915 119.710 -0.795 RESID 107 (E): HA 4.073 4.073 4.060 0.013 RESID 107 (E): CA 59.341 59.341 59.560 -0.219 RESID 107 (E): CB 29.870 29.870 29.531 0.339 RESID 107 (E): H 8.016 8.016 7.585 0.431 RESID 108 (Q): N 118.290 118.290 118.175 0.115 RESID 108 (Q): HA 4.147 4.147 4.097 0.050 RESID 108 (Q): CA 58.407 58.407 58.162 0.245 RESID 108 (Q): CB 28.845 28.845 28.316 0.529 RESID 108 (Q): H 8.252 8.252 7.706 0.546 RESID 109 (N): N 118.290 118.290 119.533 -1.243 RESID 109 (N): HA 4.617 4.617 4.431 0.186 RESID 109 (N): CA 54.882 54.882 56.009 -1.127 RESID 109 (N): CB 38.525 38.525 38.202 0.323 RESID 109 (N): H 8.252 8.252 8.086 0.166 RESID 110 (K): N 120.478 120.478 120.092 0.386 RESID 110 (K): HA 4.230 4.230 3.992 0.238 RESID 110 (K): CA 58.311 58.311 59.632 -1.321 RESID 110 (K): CB 32.691 32.691 32.290 0.401 RESID 110 (K): H 8.031 8.031 7.785 0.246 RESID 111 (S): N 114.540 114.540 113.558 0.982 RESID 111 (S): HA 4.368 4.368 4.280 0.088 RESID 111 (S): CA 59.764 59.764 60.718 -0.954 RESID 111 (S): CB 63.442 63.442 62.930 0.512 RESID 111 (S): H 8.031 8.031 7.763 0.268 RESID 112 (K): N 122.040 122.040 120.769 1.271 RESID 112 (K): HA 4.245 4.245 4.198 0.047 RESID 112 (K): CA 57.329 57.329 58.330 -1.000 RESID 112 (K): CB 32.775 32.775 32.642 0.133 RESID 112 (K): H 7.957 7.957 7.761 0.196 RESID 113 (K): N 120.790 120.790 118.485 2.305 RESID 113 (K): HA 4.150 4.150 4.291 -0.141 RESID 113 (K): CA 59.134 59.134 58.627 0.507 RESID 113 (K): CB 32.766 32.766 33.218 -0.452 RESID 113 (K): H 8.016 8.016 7.739 0.277 RESID 114 (K): N 121.728 121.728 119.958 1.770 RESID 114 (K): HA 4.263 4.263 4.025 0.238 RESID 114 (K): CA 57.185 57.185 59.403 -2.218 RESID 114 (K): CB 32.857 32.857 31.849 1.008 RESID 114 (K): H 8.119 8.119 8.438 -0.319 RESID 115 (A): N 124.228 124.228 122.048 2.180 RESID 115 (A): HA 4.268 4.268 4.114 0.154 RESID 115 (A): CA 53.035 53.035 54.404 -1.369 RESID 115 (A): CB 19.038 19.038 18.293 0.745 RESID 115 (A): H 8.178 8.178 7.833 0.345 RESID 116 (Q): N 119.228 119.228 116.924 2.304 RESID 116 (Q): HA 4.248 4.248 4.472 -0.224 RESID 116 (Q): CA 56.549 56.549 55.418 1.131 RESID 116 (Q): H 8.237 8.237 7.892 0.345 RESID 117 (Q): N 120.478 120.478 119.012 1.466 RESID 117 (Q): HA 4.269 4.269 4.101 0.168 RESID 117 (Q): CA 56.324 56.324 58.587 -2.263 RESID 117 (Q): CB 29.606 29.606 28.558 1.048 RESID 117 (Q): H 8.266 8.266 8.221 0.045 RESID 118 (A): N 124.852 124.852 123.757 1.095 RESID 118 (A): HA 4.276 4.276 4.115 0.161 RESID 118 (A): CA 52.837 52.837 54.213 -1.376 RESID 118 (A): CB 19.062 19.062 18.324 0.738 RESID 118 (A): H 8.266 8.266 8.406 -0.140 RESID 119 (A): N 122.978 122.978 120.418 2.560 RESID 119 (A): HA 4.294 4.294 4.399 -0.105 RESID 119 (A): CA 52.637 52.637 51.550 1.087 RESID 119 (A): CB 19.201 19.201 16.686 2.515 RESID 119 (A): H 8.163 8.163 8.102 0.061 RESID 120 (A): N 122.665 122.665 122.315 0.350 RESID 120 (A): HA 4.277 4.277 4.482 -0.205 RESID 120 (A): CA 52.736 52.736 52.705 0.031 RESID 120 (A): CB 19.167 19.167 19.807 -0.640 RESID 120 (A): H 8.163 8.163 7.595 0.568 RESID 121 (D): N 119.228 119.228 119.361 -0.133 RESID 121 (D): HA 4.682 4.682 4.659 0.023 RESID 121 (D): CA 54.264 54.264 54.266 -0.002 RESID 121 (D): CB 41.128 41.128 42.213 -1.085 RESID 121 (D): H 8.252 8.252 8.313 -0.061 RESID 122 (T): N 113.602 113.602 114.590 -0.988 RESID 122 (T): HA 4.358 4.358 4.042 0.316 RESID 122 (T): CA 61.971 61.971 62.408 -0.437 RESID 122 (T): CB 69.586 69.586 68.747 0.839 RESID 122 (T): H 8.075 8.075 8.290 -0.215 RESID 123 (G): N 110.478 110.478 110.025 0.453 RESID 123 (G): CA 45.603 45.603 44.837 0.766 RESID 123 (G): H 8.414 8.414 8.452 -0.038 RESID 124 (N): N 118.602 118.602 122.057 -3.455 RESID 124 (N): HA 4.608 4.608 4.689 -0.081 RESID 124 (N): CA 54.733 54.733 52.143 2.590 RESID 124 (N): CB 38.538 38.538 40.322 -1.784 RESID 124 (N): H 8.266 8.266 8.386 -0.120 RESID 125 (N): N 119.228 119.228 119.126 0.102 RESID 125 (N): HA 4.724 4.724 4.549 0.175 RESID 125 (N): CA 53.453 53.453 53.724 -0.271 RESID 125 (N): CB 38.813 38.813 38.448 0.365 RESID 125 (N): H 8.443 8.443 8.383 0.060 RESID 126 (S): N 115.790 115.790 117.172 -1.382 RESID 126 (S): HA 4.388 4.388 4.461 -0.073 RESID 126 (S): CA 58.851 58.851 58.062 0.789 RESID 126 (S): CB 63.926 63.926 64.782 -0.857 RESID 126 (S): H 8.266 8.266 8.226 0.040 RESID 127 (Q): N 121.728 121.728 125.877 -4.149 RESID 127 (Q): HA 4.323 4.323 4.491 -0.168 RESID 127 (Q): CA 56.223 56.223 55.734 0.489 RESID 127 (Q): CB 29.168 29.168 29.348 -0.180 RESID 127 (Q): H 8.355 8.355 8.457 -0.102 RESID 128 (V): N 119.852 119.852 118.647 1.205 RESID 128 (V): HA 4.109 4.109 4.448 -0.339 RESID 128 (V): CA 62.665 62.665 60.707 1.958 RESID 128 (V): CB 32.769 32.769 33.906 -1.137 RESID 128 (V): H 7.986 7.986 8.114 -0.128 RESID 129 (S): N 117.978 117.978 116.488 1.490 RESID 129 (S): HA 4.136 4.136 4.559 -0.423 RESID 129 (S): CA 58.404 58.404 57.937 0.467 RESID 129 (S): CB 63.755 63.755 63.891 -0.136 RESID 129 (S): H 8.252 8.252 8.267 -0.015 RESID 130 (Q): N 121.728 121.728 122.675 -0.947 RESID 130 (Q): HA 4.355 4.355 4.147 0.208 RESID 130 (Q): CA 56.150 56.150 56.761 -0.611 RESID 130 (Q): CB 29.373 29.373 28.383 0.990 RESID 130 (Q): H 8.355 8.355 8.584 -0.229 RESID 131 (N): N 118.290 118.290 121.793 -3.503 RESID 131 (N): HA 4.632 4.632 4.886 -0.254 RESID 131 (N): CA 53.568 53.568 53.788 -0.220 RESID 131 (N): H 8.252 8.252 8.223 0.028 N HA C CA CB H RESID 4 (R): 0.396 -0.296 ----- 0.261 -0.668 0.488 RESID 5 (A): -0.993 -0.345 ----- 0.574 0.393 -0.117 RESID 6 (S): -1.399 -0.149 ----- 0.160 0.851 0.002 RESID 7 (V): 0.022 -0.265 ----- 2.633 -0.225 0.014 RESID 8 (L): -1.408 0.164 ----- -0.684 0.470 -0.152 RESID 9 (S): -1.534 0.050 ----- -0.236 0.344 0.223 RESID 10 (G): 0.845 ----- ----- 0.626 ----- 0.264 RESID 11 (G): 1.202 ----- ----- 0.221 ----- 0.887 RESID 12 (E): -1.954 -0.082 ----- 0.476 1.828 0.151 RESID 13 (L): -0.372 0.040 ----- -0.309 -0.919 -0.014 RESID 14 (D): -2.866 0.040 ----- -0.737 0.361 -0.283 RESID 15 (K): -4.534 -0.043 ----- -1.101 -0.097 -0.526 RESID 16 (W): 0.039 -0.128 ----- -0.219 1.474 0.358 RESID 17 (E): 11.227 0.353 ----- -1.881 0.269 -0.738 RESID 18 (K): -3.360 0.276 ----- -2.091 0.744 0.154 RESID 19 (I): 4.336 -0.437 ----- -0.647 0.503 -0.542 RESID 20 (R): 1.921 -0.033 ----- 1.443 -0.207 -0.344 RESID 21 (L): -0.078 -0.450 ----- 1.367 -0.504 -0.362 RESID 22 (R): 4.198 0.203 ----- -0.708 -1.060 1.390 RESID 23 (P): ----- 0.013 ----- -1.241 -0.531 ----- RESID 24 (G): 5.940 ----- ----- 1.493 ----- 1.248 RESID 25 (G): 0.222 ----- ----- 0.080 ----- 0.676 RESID 26 (K): -2.088 -0.264 ----- 0.891 1.463 0.258 RESID 27 (K): -1.872 -0.283 ----- 1.707 -1.213 0.170 RESID 28 (Q): 3.786 0.463 ----- -0.480 3.893 0.120 RESID 29 (Y): -0.001 -0.744 ----- 2.188 -2.186 -0.656 RESID 30 (K): -2.965 0.267 ----- -1.033 2.374 1.420 RESID 31 (L): 4.061 0.120 ----- 0.855 -0.635 1.175 RESID 32 (K): -4.308 0.170 ----- 0.148 -0.112 -0.229 RESID 33 (H): 2.522 -0.120 ----- 3.569 2.132 0.307 RESID 34 (I): -0.772 0.088 ----- -1.351 -0.658 0.442 RESID 35 (V): 2.338 -0.107 ----- 0.136 0.214 -0.888 RESID 36 (W): -1.519 0.044 ----- 0.492 -1.029 0.709 RESID 37 (A): 1.374 -0.346 ----- 0.475 -1.044 0.161 RESID 38 (S): -3.831 -0.188 ----- 1.287 -0.244 0.437 RESID 39 (R): -0.109 0.069 ----- 0.259 0.032 -0.157 RESID 40 (E): 1.867 -0.096 ----- 0.481 0.381 0.897 RESID 41 (L): -3.807 -0.200 ----- 0.641 -1.999 0.396 RESID 42 (E): -1.190 0.124 ----- 0.505 0.382 -0.096 RESID 43 (R): 1.174 0.047 ----- 0.722 -0.224 0.207 RESID 44 (F): -0.495 -0.024 ----- 0.909 1.333 -0.042 RESID 45 (A): -1.073 0.083 ----- 0.022 -0.786 0.206 RESID 46 (V): 0.669 -0.042 ----- -0.292 0.561 0.097 RESID 47 (N): -2.019 -0.082 ----- -1.951 0.751 -0.511 RESID 48 (P): ----- -0.140 ----- 0.084 -0.090 ----- RESID 49 (G): 0.610 ----- ----- 0.409 ----- 0.066 RESID 50 (L): 0.302 0.000 ----- 1.175 -0.247 0.264 RESID 51 (L): -5.834 0.087 ----- -0.464 0.525 -0.257 RESID 52 (E): 0.794 -0.324 ----- 3.231 1.655 -0.121 RESID 53 (T): 12.252 -0.169 ----- -1.854 1.642 -0.354 RESID 54 (S): -2.593 -0.252 ----- 1.072 -0.319 0.408 RESID 55 (E): 0.537 -0.245 ----- 1.203 -0.627 0.409 RESID 56 (G): 2.037 ----- ----- 0.504 ----- 0.244 RESID 57 (C): -0.768 -0.130 ----- 1.422 20.259 -0.250 RESID 58 (R): 0.347 0.048 ----- 0.659 -0.522 0.920 RESID 59 (Q): 0.832 0.028 ----- 0.577 -0.515 0.467 RESID 60 (I): 0.914 -0.088 ----- 0.438 0.006 -0.188 RESID 61 (L): 0.732 -0.359 ----- 1.373 -0.354 0.928 RESID 62 (G): -2.365 ----- ----- 0.454 ----- 0.224 RESID 63 (Q): 0.981 -0.123 ----- 0.504 -0.008 0.218 RESID 64 (L): -2.673 0.236 ----- -0.661 2.205 0.775 RESID 65 (Q): -0.880 -0.045 ----- 0.556 -0.914 -0.172 RESID 66 (P): ----- 0.041 ----- 0.930 -0.126 ----- RESID 67 (S): -2.377 0.118 ----- -0.795 0.877 0.212 RESID 68 (L): -1.029 0.043 ----- -0.238 0.405 -0.332 RESID 69 (Q): -2.684 0.023 ----- 0.093 -0.386 -0.307 RESID 70 (T): -6.212 -0.095 ----- 0.076 0.442 -0.096 RESID 71 (G): -0.115 ----- ----- 1.561 ----- 0.206 RESID 72 (S): -0.821 -0.110 ----- 0.488 -0.661 0.123 RESID 73 (E): 3.237 0.062 ----- -0.777 -0.276 0.147 RESID 74 (E): 0.773 -0.103 ----- 0.851 -0.073 0.840 RESID 75 (L): 0.026 0.181 ----- -0.711 -0.741 0.104 RESID 76 (R): 0.305 0.032 ----- -0.420 -1.023 -0.553 RESID 77 (S): -1.471 0.088 ----- -0.078 -0.177 0.200 RESID 78 (L): 2.568 0.106 ----- 0.954 0.641 0.517 RESID 79 (Y): 0.478 -0.448 ----- 1.046 0.789 0.108 RESID 80 (N): 0.381 -0.242 ----- -0.647 -0.729 0.415 RESID 81 (T): -1.777 -0.439 ----- 1.339 -0.328 0.453 RESID 82 (I): -0.805 -0.109 ----- -0.901 -0.895 -0.738 RESID 83 (A): 2.842 -0.044 ----- 0.582 -0.018 1.213 RESID 84 (V): -1.823 -0.366 ----- 1.301 -0.654 0.385 RESID 85 (L): 1.072 -0.123 ----- 0.099 0.556 -0.285 RESID 86 (Y): -1.162 -0.130 ----- 1.670 0.398 1.052 RESID 87 (C): -0.978 0.159 ----- 1.517 19.296 -0.186 RESID 88 (V): 1.250 0.063 ----- 0.188 -0.228 1.008 RESID 89 (H): 2.777 0.271 ----- 1.061 -0.268 1.463 RESID 90 (Q): -1.111 0.144 ----- 0.782 2.443 0.631 RESID 91 (R): -2.518 0.094 ----- 0.296 -1.547 0.109 RESID 92 (I): -0.014 -0.212 ----- 0.161 -0.688 0.236 RESID 93 (D): 2.185 -0.444 ----- 2.204 -1.576 0.124 RESID 94 (V): -2.501 -0.118 ----- -0.052 0.611 -0.434 RESID 95 (K): 0.914 -0.145 ----- -0.320 -0.288 0.446 RESID 96 (D): -3.039 0.160 ----- -0.041 1.472 -0.086 RESID 97 (T): -4.463 -0.434 ----- 0.409 1.495 -0.996 RESID 98 (K): -1.015 0.003 ----- -0.403 -0.190 -0.010 RESID 99 (E): 0.775 0.078 ----- 0.408 0.748 -0.336 RESID 100 (A): -3.182 0.270 ----- 0.591 1.241 -0.079 RESID 101 (L): -1.758 -0.012 ----- 0.093 0.587 -0.084 RESID 102 (D): 0.824 0.066 ----- -0.177 -0.818 0.182 RESID 103 (K): 1.520 0.048 ----- -0.913 -0.880 0.656 RESID 104 (I): 0.411 -0.419 ----- 0.451 -0.852 0.538 RESID 105 (E): 0.182 0.032 ----- -0.185 3.186 -0.132 RESID 106 (E): 0.064 0.006 ----- -0.113 -0.044 -0.554 RESID 107 (E): -0.795 0.013 ----- -0.219 0.339 0.431 RESID 108 (Q): 0.115 0.050 ----- 0.245 0.529 0.546 RESID 109 (N): -1.243 0.186 ----- -1.127 0.323 0.166 RESID 110 (K): 0.386 0.238 ----- -1.321 0.401 0.246 RESID 111 (S): 0.982 0.088 ----- -0.954 0.512 0.268 RESID 112 (K): 1.271 0.047 ----- -1.000 0.133 0.196 RESID 113 (K): 2.305 -0.141 ----- 0.507 -0.452 0.277 RESID 114 (K): 1.770 0.238 ----- -2.218 1.008 -0.319 RESID 115 (A): 2.180 0.154 ----- -1.369 0.745 0.345 RESID 116 (Q): 2.304 -0.224 ----- 1.131 ----- 0.345 RESID 117 (Q): 1.466 0.168 ----- -2.263 1.048 0.045 RESID 118 (A): 1.095 0.161 ----- -1.376 0.738 -0.140 RESID 119 (A): 2.560 -0.105 ----- 1.087 2.515 0.061 RESID 120 (A): 0.350 -0.205 ----- 0.031 -0.640 0.568 RESID 121 (D): -0.133 0.023 ----- -0.002 -1.085 -0.061 RESID 122 (T): -0.988 0.316 ----- -0.437 0.839 -0.215 RESID 123 (G): 0.453 ----- ----- 0.766 ----- -0.038 RESID 124 (N): -3.455 -0.081 ----- 2.590 -1.784 -0.120 RESID 125 (N): 0.102 0.175 ----- -0.271 0.365 0.060 RESID 126 (S): -1.382 -0.073 ----- 0.789 -0.857 0.040 RESID 127 (Q): -4.149 -0.168 ----- 0.489 -0.180 -0.102 RESID 128 (V): 1.205 -0.339 ----- 1.958 -1.137 -0.128 RESID 129 (S): 1.490 -0.423 ----- 0.467 -0.136 -0.015 RESID 130 (Q): -0.947 0.208 ----- -0.611 0.990 -0.229 RESID 131 (N): -3.503 -0.254 ----- -0.220 ----- 0.028 DATA CS_STAT_INFO N RMS: 2.590 ppm Count: 126 Average Difference: 0.058 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 138 Average Difference: 0.032 +/- 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: 1.067 ppm Count: 129 Average Difference: -0.231 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 2.782 ppm Count: 118 Average Difference: -0.447 +/- 2.757 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 126 Average Difference: -0.151 +/- 0.471 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.599 1.243 RESID 3 (A): HA 4.328 4.328 4.664 -0.336 RESID 3 (A): CA 52.537 52.537 51.671 0.866 RESID 3 (A): CB 17.251 17.251 20.138 -2.887 RESID 3 (A): H 8.183 8.183 7.690 0.493 RESID 4 (R): N 120.165 120.165 119.978 0.187 RESID 4 (R): HA 4.256 4.256 4.368 -0.112 RESID 4 (R): CA 55.965 55.965 56.010 -0.045 RESID 4 (R): CB 30.961 30.961 30.962 -0.001 RESID 4 (R): H 8.429 8.429 8.227 0.202 RESID 5 (A): N 125.165 125.165 124.176 0.989 RESID 5 (A): HA 4.282 4.282 4.518 -0.236 RESID 5 (A): CA 52.371 52.371 51.370 1.001 RESID 5 (A): CB 19.672 19.672 20.255 -0.583 RESID 5 (A): H 8.370 8.370 8.264 0.106 RESID 6 (S): N 114.540 114.540 115.427 -0.887 RESID 6 (S): HA 4.479 4.479 4.501 -0.022 RESID 6 (S): CA 57.804 57.804 58.636 -0.832 RESID 6 (S): CB 64.034 64.034 63.938 0.095 RESID 6 (S): H 8.134 8.134 8.393 -0.259 RESID 7 (V): N 121.415 121.415 119.264 2.151 RESID 7 (V): HA 3.617 3.617 4.206 -0.589 RESID 7 (V): CA 65.711 65.711 62.877 2.834 RESID 7 (V): CB 31.936 31.936 32.397 -0.461 RESID 7 (V): H 8.119 8.119 8.087 0.032 RESID 8 (L): N 115.478 115.478 121.030 -5.552 RESID 8 (L): HA 4.932 4.932 4.839 0.093 RESID 8 (L): CA 52.507 52.507 53.427 -0.920 RESID 8 (L): CB 44.303 44.303 42.490 1.813 RESID 8 (L): H 7.382 7.382 7.705 -0.323 RESID 9 (S): N 118.290 118.290 120.797 -2.507 RESID 9 (S): HA 4.606 4.606 4.363 0.243 RESID 9 (S): CA 57.197 57.197 57.795 -0.598 RESID 9 (S): CB 65.426 65.426 64.741 0.685 RESID 9 (S): H 9.166 9.166 8.762 0.404 RESID 10 (G): N 109.228 109.228 108.440 0.788 RESID 10 (G): CA 47.674 47.674 46.970 0.704 RESID 10 (G): H 8.959 8.959 8.711 0.248 RESID 11 (G): N 111.102 111.102 109.899 1.203 RESID 11 (G): CA 46.661 46.661 46.472 0.189 RESID 11 (G): H 8.782 8.782 7.802 0.980 RESID 12 (E): N 120.165 120.165 122.046 -1.881 RESID 12 (E): HA 3.950 3.950 4.006 -0.056 RESID 12 (E): CA 59.096 59.096 58.814 0.282 RESID 12 (E): CB 31.290 31.290 29.495 1.795 RESID 12 (E): H 7.751 7.751 7.543 0.208 RESID 13 (L): N 121.415 121.415 121.765 -0.350 RESID 13 (L): HA 4.108 4.108 4.071 0.037 RESID 13 (L): CA 58.062 58.062 58.292 -0.230 RESID 13 (L): CB 40.936 40.936 41.832 -0.896 RESID 13 (L): H 8.340 8.340 8.361 -0.021 RESID 14 (D): N 116.415 116.415 119.484 -3.069 RESID 14 (D): HA 4.393 4.393 4.355 0.038 RESID 14 (D): CA 57.136 57.136 57.951 -0.815 RESID 14 (D): CB 41.086 41.086 40.399 0.687 RESID 14 (D): H 7.574 7.574 7.910 -0.336 RESID 15 (K): N 115.478 115.478 120.229 -4.751 RESID 15 (K): HA 4.046 4.046 4.143 -0.097 RESID 15 (K): CA 58.402 58.402 59.494 -1.092 RESID 15 (K): CB 32.359 32.359 32.424 -0.065 RESID 15 (K): H 7.117 7.117 7.568 -0.451 RESID 16 (W): N 121.693 121.693 121.331 0.362 RESID 16 (W): HA 4.025 4.025 4.148 -0.123 RESID 16 (W): CA 60.286 60.286 60.708 -0.422 RESID 16 (W): CB 31.113 31.113 29.575 1.538 RESID 16 (W): H 8.646 8.646 8.277 0.369 RESID 17 (E): N 127.710 127.710 116.534 11.176 RESID 17 (E): HA 4.691 4.691 4.326 0.365 RESID 17 (E): CA 56.769 56.769 58.737 -1.968 RESID 17 (E): CB 29.745 29.745 29.462 0.283 RESID 17 (E): H 7.571 7.571 8.237 -0.666 RESID 18 (K): N 115.790 115.790 118.747 -2.957 RESID 18 (K): HA 4.497 4.497 4.206 0.291 RESID 18 (K): CA 55.569 55.569 57.895 -2.325 RESID 18 (K): CB 33.939 33.939 32.977 0.962 RESID 18 (K): H 7.456 7.456 7.237 0.219 RESID 19 (I): N 124.228 124.228 119.425 4.803 RESID 19 (I): HA 3.557 3.557 3.947 -0.390 RESID 19 (I): CA 63.120 63.120 63.687 -0.567 RESID 19 (I): CB 38.182 38.182 37.709 0.473 RESID 19 (I): H 7.633 7.633 8.058 -0.425 RESID 20 (R): N 125.790 125.790 123.922 1.868 RESID 20 (R): HA 4.428 4.428 4.453 -0.025 RESID 20 (R): CA 56.495 56.495 54.853 1.642 RESID 20 (R): CB 31.537 31.537 31.883 -0.346 RESID 20 (R): H 8.031 8.031 8.345 -0.314 RESID 21 (L): N 120.165 120.165 120.518 -0.353 RESID 21 (L): HA 3.446 3.446 3.846 -0.400 RESID 21 (L): CA 58.235 58.235 57.078 1.157 RESID 21 (L): CB 41.535 41.535 42.010 -0.475 RESID 21 (L): H 7.810 7.810 8.226 -0.416 RESID 22 (R): N 119.540 119.540 115.245 4.295 RESID 22 (R): HA 4.845 4.845 4.657 0.188 RESID 22 (R): CA 52.844 52.844 53.290 -0.446 RESID 22 (R): CB 31.617 31.617 32.642 -1.025 RESID 22 (R): H 8.974 8.974 7.493 1.481 RESID 23 (P): HA 4.360 4.360 4.347 0.013 RESID 23 (P): CA 63.436 63.436 64.957 -1.521 RESID 23 (P): CB 31.565 31.565 32.156 -0.591 RESID 24 (G): N 112.665 112.665 107.164 5.501 RESID 24 (G): CA 45.805 45.805 44.467 1.338 RESID 24 (G): H 9.138 9.138 8.202 0.936 RESID 25 (G): N 107.978 107.978 108.262 -0.284 RESID 25 (G): CA 44.572 44.572 44.531 0.041 RESID 25 (G): H 8.134 8.134 7.474 0.660 RESID 26 (K): N 117.665 117.665 119.604 -1.939 RESID 26 (K): HA 4.264 4.264 4.504 -0.240 RESID 26 (K): CA 56.853 56.853 56.020 0.833 RESID 26 (K): CB 34.056 34.056 32.402 1.654 RESID 26 (K): H 8.665 8.665 8.309 0.356 RESID 27 (K): N 117.925 117.925 119.588 -1.663 RESID 27 (K): HA 4.311 4.311 4.519 -0.208 RESID 27 (K): CA 57.211 57.211 55.684 1.528 RESID 27 (K): CB 33.878 33.878 34.978 -1.100 RESID 27 (K): H 7.817 7.817 7.801 0.016 RESID 28 (Q): N 122.978 122.978 119.916 3.062 RESID 28 (Q): HA 4.816 4.816 4.346 0.470 RESID 28 (Q): CA 54.473 54.473 54.832 -0.359 RESID 28 (Q): CB 34.054 34.054 30.280 3.774 RESID 28 (Q): H 8.458 8.458 8.341 0.117 RESID 29 (Y): N 119.540 119.540 119.523 0.017 RESID 29 (Y): HA 3.732 3.732 4.468 -0.736 RESID 29 (Y): CA 61.010 61.010 58.876 2.134 RESID 29 (Y): CB 37.216 37.216 39.296 -2.080 RESID 29 (Y): H 7.824 7.824 8.475 -0.651 RESID 30 (K): N 117.978 117.978 120.920 -2.942 RESID 30 (K): HA 5.216 5.216 4.960 0.256 RESID 30 (K): CA 54.065 54.065 55.052 -0.987 RESID 30 (K): CB 38.588 38.588 36.174 2.414 RESID 30 (K): H 10.610 10.610 9.286 1.324 RESID 31 (L): N 128.602 128.602 124.716 3.886 RESID 31 (L): HA 4.181 4.181 4.049 0.132 RESID 31 (L): CA 59.234 59.234 58.548 0.686 RESID 31 (L): CB 41.002 41.002 41.747 -0.745 RESID 31 (L): H 9.991 9.991 8.895 1.096 RESID 32 (K): N 115.165 115.165 119.001 -3.836 RESID 32 (K): HA 4.145 4.145 3.964 0.181 RESID 32 (K): CA 59.097 59.097 59.542 -0.445 RESID 32 (K): CB 31.559 31.559 31.739 -0.180 RESID 32 (K): H 8.399 8.399 8.612 -0.213 RESID 33 (H): N 119.540 119.540 117.092 2.448 RESID 33 (H): HA 4.604 4.604 4.687 -0.083 RESID 33 (H): CA 62.891 62.891 59.542 3.349 RESID 33 (H): CB 32.784 32.784 30.586 2.198 RESID 33 (H): H 8.193 8.193 8.030 0.163 RESID 34 (I): N 119.540 119.540 120.887 -1.347 RESID 34 (I): HA 3.794 3.794 3.868 -0.074 RESID 34 (I): CA 63.848 63.848 64.805 -0.957 RESID 34 (I): CB 36.979 36.979 37.668 -0.689 RESID 34 (I): H 7.898 7.898 7.561 0.338 RESID 35 (V): N 122.040 122.040 119.701 2.339 RESID 35 (V): HA 3.612 3.612 3.672 -0.060 RESID 35 (V): CA 66.746 66.746 66.924 -0.178 RESID 35 (V): CB 32.142 32.142 31.717 0.425 RESID 35 (V): H 7.706 7.706 8.484 -0.778 RESID 36 (W): N 119.986 119.986 121.471 -1.485 RESID 36 (W): HA 4.233 4.233 4.147 0.086 RESID 36 (W): CA 62.110 62.110 61.857 0.253 RESID 36 (W): CB 28.412 28.412 29.428 -1.016 RESID 36 (W): H 8.452 8.452 7.689 0.763 RESID 37 (A): N 120.478 120.478 119.688 0.790 RESID 37 (A): HA 3.390 3.390 3.618 -0.228 RESID 37 (A): CA 55.113 55.113 55.182 -0.069 RESID 37 (A): CB 17.430 17.430 18.064 -0.635 RESID 37 (A): H 8.311 8.311 8.030 0.280 RESID 38 (S): N 111.415 111.415 114.570 -3.155 RESID 38 (S): HA 3.906 3.906 4.013 -0.107 RESID 38 (S): CA 62.801 62.801 62.444 0.357 RESID 38 (S): CB 62.829 62.829 62.925 -0.096 RESID 38 (S): H 8.259 8.259 7.677 0.582 RESID 39 (R): N 119.852 119.852 119.323 0.529 RESID 39 (R): HA 4.146 4.146 3.957 0.189 RESID 39 (R): CA 58.410 58.410 58.867 -0.458 RESID 39 (R): CB 30.008 30.008 30.279 -0.271 RESID 39 (R): H 7.559 7.559 7.663 -0.104 RESID 40 (E): N 121.102 121.102 118.366 2.736 RESID 40 (E): HA 3.787 3.787 3.912 -0.125 RESID 40 (E): CA 58.281 58.281 57.769 0.512 RESID 40 (E): CB 29.674 29.674 29.071 0.603 RESID 40 (E): H 8.222 8.222 7.443 0.779 RESID 41 (L): N 117.040 117.040 121.009 -3.969 RESID 41 (L): HA 3.953 3.953 4.178 -0.225 RESID 41 (L): CA 58.323 58.323 58.033 0.290 RESID 41 (L): CB 40.180 40.180 41.983 -1.804 RESID 41 (L): H 8.016 8.016 8.155 -0.139 RESID 42 (E): N 117.352 117.352 119.061 -1.709 RESID 42 (E): HA 4.127 4.127 4.100 0.027 RESID 42 (E): CA 59.571 59.571 59.354 0.217 RESID 42 (E): CB 29.665 29.665 29.229 0.436 RESID 42 (E): H 7.559 7.559 7.864 -0.305 RESID 43 (R): N 119.540 119.540 119.081 0.459 RESID 43 (R): HA 4.042 4.042 4.013 0.029 RESID 43 (R): CA 58.490 58.490 57.721 0.769 RESID 43 (R): CB 29.665 29.665 29.901 -0.236 RESID 43 (R): H 7.647 7.647 7.645 0.002 RESID 44 (F): N 117.665 117.665 118.547 -0.882 RESID 44 (F): HA 4.614 4.614 4.692 -0.078 RESID 44 (F): CA 57.358 57.358 56.641 0.717 RESID 44 (F): CB 39.166 39.166 38.371 0.795 RESID 44 (F): H 7.529 7.529 7.611 -0.082 RESID 45 (A): N 118.915 118.915 119.869 -0.954 RESID 45 (A): HA 4.015 4.015 3.930 0.085 RESID 45 (A): CA 53.414 53.414 53.353 0.061 RESID 45 (A): CB 16.279 16.279 17.006 -0.727 RESID 45 (A): H 7.928 7.928 7.692 0.236 RESID 46 (V): N 119.540 119.540 118.605 0.935 RESID 46 (V): HA 4.095 4.095 4.177 -0.082 RESID 46 (V): CA 60.821 60.821 61.180 -0.359 RESID 46 (V): CB 33.366 33.366 33.552 -0.186 RESID 46 (V): H 7.765 7.765 7.809 -0.044 RESID 47 (N): N 125.790 125.790 126.327 -0.537 RESID 47 (N): HA 4.646 4.646 4.859 -0.213 RESID 47 (N): CA 50.997 50.997 51.420 -0.423 RESID 47 (N): CB 39.086 39.086 38.397 0.689 RESID 47 (N): H 8.399 8.399 8.891 -0.492 RESID 48 (P): HA 4.222 4.222 4.408 -0.186 RESID 48 (P): CA 64.314 64.314 64.257 0.057 RESID 48 (P): CB 31.740 31.740 31.949 -0.209 RESID 49 (G): N 108.290 108.290 107.152 1.138 RESID 49 (G): CA 46.530 46.530 45.022 1.508 RESID 49 (G): H 8.620 8.620 8.139 0.481 RESID 50 (L): N 121.728 121.728 118.928 2.800 RESID 50 (L): HA 4.146 4.146 4.454 -0.308 RESID 50 (L): CA 57.241 57.241 54.953 2.288 RESID 50 (L): CB 41.563 41.563 42.661 -1.099 RESID 50 (L): H 7.765 7.765 7.308 0.457 RESID 51 (L): N 112.040 112.040 119.703 -7.663 RESID 51 (L): HA 4.238 4.238 4.153 0.085 RESID 51 (L): CA 56.507 56.507 57.307 -0.800 RESID 51 (L): CB 42.490 42.490 41.878 0.612 RESID 51 (L): H 7.412 7.412 7.509 -0.097 RESID 52 (E): N 114.540 114.540 113.328 1.212 RESID 52 (E): HA 4.055 4.055 4.212 -0.157 RESID 52 (E): CA 58.384 58.384 56.903 1.481 RESID 52 (E): CB 31.058 31.058 29.376 1.682 RESID 52 (E): H 7.500 7.500 8.578 -1.078 RESID 53 (T): N 122.978 122.978 111.972 11.006 RESID 53 (T): HA 4.402 4.402 4.440 -0.038 RESID 53 (T): CA 58.306 58.306 59.953 -1.647 RESID 53 (T): CB 73.222 73.222 71.944 1.278 RESID 53 (T): H 7.235 7.235 7.493 -0.258 RESID 54 (S): N 119.228 119.228 120.716 -1.488 RESID 54 (S): HA 4.043 4.043 4.209 -0.166 RESID 54 (S): CA 62.657 62.657 61.632 1.025 RESID 54 (S): CB 62.562 62.562 62.880 -0.319 RESID 54 (S): H 9.313 9.313 8.890 0.423 RESID 55 (E): N 121.233 121.233 121.821 -0.588 RESID 55 (E): HA 4.069 4.069 4.370 -0.301 RESID 55 (E): CA 59.675 59.675 58.759 0.916 RESID 55 (E): CB 28.999 28.999 29.496 -0.497 RESID 55 (E): H 8.975 8.975 8.474 0.501 RESID 56 (G): N 110.790 110.790 108.192 2.598 RESID 56 (G): CA 47.866 47.866 47.486 0.380 RESID 56 (G): H 8.517 8.517 8.433 0.084 RESID 57 (C): N 118.602 118.602 119.058 -0.456 RESID 57 (C): HA 4.020 4.020 4.100 -0.080 RESID 57 (C): CA 64.602 64.602 64.148 0.453 RESID 57 (C): CB 47.795 47.795 27.688 20.107 RESID 57 (C): H 8.122 8.122 7.989 0.133 RESID 58 (R): N 119.540 119.540 119.806 -0.266 RESID 58 (R): HA 3.550 3.550 3.644 -0.094 RESID 58 (R): CA 59.707 59.707 60.165 -0.458 RESID 58 (R): CB 29.449 29.449 29.718 -0.269 RESID 58 (R): H 8.488 8.488 7.787 0.701 RESID 59 (Q): N 119.852 119.852 118.440 1.412 RESID 59 (Q): HA 4.052 4.052 4.083 -0.031 RESID 59 (Q): CA 59.400 59.400 58.911 0.489 RESID 59 (Q): CB 28.234 28.234 28.601 -0.367 RESID 59 (Q): H 8.016 8.016 7.672 0.344 RESID 60 (I): N 120.790 120.790 119.967 0.823 RESID 60 (I): HA 3.611 3.611 3.724 -0.113 RESID 60 (I): CA 65.590 65.590 65.207 0.383 RESID 60 (I): CB 37.850 37.850 38.087 -0.236 RESID 60 (I): H 8.163 8.163 7.521 0.642 RESID 61 (L): N 118.915 118.915 119.937 -1.022 RESID 61 (L): HA 3.895 3.895 4.104 -0.209 RESID 61 (L): CA 58.654 58.654 57.715 0.939 RESID 61 (L): CB 40.776 40.776 41.249 -0.473 RESID 61 (L): H 8.370 8.370 8.542 -0.172 RESID 62 (G): N 104.332 104.332 106.514 -2.182 RESID 62 (G): CA 47.184 47.184 47.039 0.145 RESID 62 (G): H 7.883 7.883 8.258 -0.375 RESID 63 (Q): N 119.852 119.852 118.895 0.957 RESID 63 (Q): HA 4.152 4.152 4.254 -0.102 RESID 63 (Q): CA 57.994 57.994 57.779 0.215 RESID 63 (Q): CB 29.199 29.199 28.897 0.302 RESID 63 (Q): H 7.795 7.795 7.661 0.134 RESID 64 (L): N 117.040 117.040 120.193 -3.153 RESID 64 (L): HA 4.281 4.281 4.006 0.275 RESID 64 (L): CA 56.101 56.101 56.852 -0.751 RESID 64 (L): CB 44.243 44.243 41.785 2.458 RESID 64 (L): H 8.252 8.252 7.602 0.650 RESID 65 (Q): N 118.915 118.915 119.901 -0.986 RESID 65 (Q): HA 3.779 3.779 3.907 -0.128 RESID 65 (Q): CA 61.547 61.547 60.859 0.688 RESID 65 (Q): CB 25.864 25.864 26.878 -1.014 RESID 65 (Q): H 8.104 8.104 8.378 -0.274 RESID 66 (P): HA 4.383 4.383 4.330 0.053 RESID 66 (P): CA 65.917 65.917 64.957 0.961 RESID 66 (P): CB 31.099 31.099 31.294 -0.195 RESID 67 (S): N 111.415 111.415 114.783 -3.368 RESID 67 (S): HA 4.493 4.493 4.275 0.218 RESID 67 (S): CA 59.696 59.696 60.277 -0.581 RESID 67 (S): CB 64.031 64.031 63.057 0.974 RESID 67 (S): H 7.824 7.824 7.415 0.409 RESID 68 (L): N 121.102 121.102 121.704 -0.602 RESID 68 (L): HA 3.816 3.816 3.810 0.006 RESID 68 (L): CA 57.948 57.948 57.850 0.098 RESID 68 (L): CB 41.769 41.769 41.319 0.450 RESID 68 (L): H 7.647 7.647 8.027 -0.380 RESID 69 (Q): N 116.415 116.415 119.552 -3.137 RESID 69 (Q): HA 4.069 4.069 4.063 0.006 RESID 69 (Q): CA 58.470 58.470 58.331 0.139 RESID 69 (Q): CB 28.428 28.428 28.950 -0.522 RESID 69 (Q): H 8.060 8.060 8.050 0.010 RESID 70 (T): N 106.728 106.728 112.474 -5.746 RESID 70 (T): HA 4.481 4.481 4.558 -0.077 RESID 70 (T): CA 61.291 61.291 61.507 -0.216 RESID 70 (T): CB 69.415 69.415 69.024 0.391 RESID 70 (T): H 7.515 7.515 7.656 -0.141 RESID 71 (G): N 109.540 109.540 110.628 -1.088 RESID 71 (G): CA 45.553 45.553 44.438 1.115 RESID 71 (G): H 7.692 7.692 7.510 0.182 RESID 72 (S): N 114.540 114.540 114.386 0.154 RESID 72 (S): HA 4.625 4.625 4.860 -0.235 RESID 72 (S): CA 57.319 57.319 56.829 0.490 RESID 72 (S): CB 64.599 64.599 65.382 -0.783 RESID 72 (S): H 8.045 8.045 7.933 0.112 RESID 73 (E): N 124.228 124.228 120.904 3.324 RESID 73 (E): HA 4.087 4.087 4.001 0.086 RESID 73 (E): CA 59.380 59.380 60.434 -1.054 RESID 73 (E): CB 29.302 29.302 29.654 -0.352 RESID 73 (E): H 9.092 9.092 8.879 0.213 RESID 74 (E): N 120.165 120.165 119.638 0.527 RESID 74 (E): HA 4.289 4.289 4.240 0.049 RESID 74 (E): CA 60.228 60.228 59.591 0.637 RESID 74 (E): CB 29.462 29.462 29.851 -0.389 RESID 74 (E): H 8.665 8.665 7.726 0.939 RESID 75 (L): N 121.415 121.415 120.389 1.026 RESID 75 (L): HA 4.161 4.161 4.049 0.112 RESID 75 (L): CA 57.953 57.953 58.165 -0.212 RESID 75 (L): CB 41.268 41.268 42.053 -0.785 RESID 75 (L): H 7.765 7.765 7.747 0.018 RESID 76 (R): N 119.228 119.228 119.150 0.078 RESID 76 (R): HA 3.933 3.933 3.910 0.023 RESID 76 (R): CA 59.682 59.682 60.197 -0.515 RESID 76 (R): CB 29.197 29.197 30.136 -0.939 RESID 76 (R): H 7.868 7.868 8.457 -0.589 RESID 77 (S): N 114.228 114.228 116.156 -1.928 RESID 77 (S): HA 4.263 4.263 4.138 0.125 RESID 77 (S): CA 62.668 62.668 62.163 0.505 RESID 77 (S): CB 62.849 62.849 63.015 -0.166 RESID 77 (S): H 8.576 8.576 8.105 0.471 RESID 78 (L): N 125.790 125.790 123.492 2.298 RESID 78 (L): HA 4.421 4.421 4.290 0.131 RESID 78 (L): CA 58.962 58.962 58.079 0.883 RESID 78 (L): CB 42.043 42.043 41.283 0.760 RESID 78 (L): H 8.458 8.458 7.925 0.533 RESID 79 (Y): N 119.852 119.852 119.178 0.674 RESID 79 (Y): HA 3.661 3.661 4.077 -0.416 RESID 79 (Y): CA 62.802 62.802 61.725 1.077 RESID 79 (Y): CB 39.194 39.194 38.324 0.870 RESID 79 (Y): H 8.694 8.694 8.677 0.017 RESID 80 (N): N 117.040 117.040 117.521 -0.481 RESID 80 (N): HA 4.284 4.284 4.502 -0.218 RESID 80 (N): CA 55.787 55.787 56.326 -0.539 RESID 80 (N): CB 37.839 37.839 38.374 -0.535 RESID 80 (N): H 8.871 8.871 7.981 0.890 RESID 81 (T): N 115.790 115.790 118.257 -2.467 RESID 81 (T): HA 3.945 3.945 4.236 -0.291 RESID 81 (T): CA 67.855 67.855 67.056 0.799 RESID 81 (T): CB 69.140 69.140 68.927 0.213 RESID 81 (T): H 8.119 8.119 8.249 -0.130 RESID 82 (I): N 121.102 121.102 121.085 0.017 RESID 82 (I): HA 3.668 3.668 3.776 -0.108 RESID 82 (I): CA 64.520 64.520 65.453 -0.933 RESID 82 (I): CB 36.486 36.486 37.196 -0.709 RESID 82 (I): H 8.090 8.090 8.762 -0.672 RESID 83 (A): N 125.165 125.165 123.265 1.900 RESID 83 (A): HA 3.891 3.891 3.889 0.002 RESID 83 (A): CA 55.855 55.855 55.273 0.582 RESID 83 (A): CB 17.848 17.848 17.919 -0.071 RESID 83 (A): H 8.782 8.782 7.357 1.425 RESID 84 (V): N 117.665 117.665 119.142 -1.477 RESID 84 (V): HA 3.328 3.328 3.600 -0.272 RESID 84 (V): CA 67.465 67.465 67.091 0.374 RESID 84 (V): CB 30.695 30.695 31.159 -0.464 RESID 84 (V): H 7.795 7.795 7.598 0.197 RESID 85 (L): N 122.040 122.040 120.397 1.643 RESID 85 (L): HA 3.815 3.815 3.961 -0.146 RESID 85 (L): CA 58.310 58.310 58.566 -0.257 RESID 85 (L): CB 42.148 42.148 41.933 0.215 RESID 85 (L): H 8.163 8.163 8.138 0.025 RESID 86 (Y): N 118.915 118.915 120.196 -1.281 RESID 86 (Y): HA 3.912 3.912 3.997 -0.085 RESID 86 (Y): CA 62.818 62.818 61.540 1.278 RESID 86 (Y): CB 38.287 38.287 38.164 0.123 RESID 86 (Y): H 9.062 9.062 8.442 0.620 RESID 87 (C): N 116.102 116.102 116.345 -0.243 RESID 87 (C): HA 3.794 3.794 3.891 -0.097 RESID 87 (C): CA 65.966 65.966 63.413 2.553 RESID 87 (C): CB 46.557 46.557 25.800 20.757 RESID 87 (C): H 7.515 7.515 8.582 -1.067 RESID 88 (V): N 119.978 119.978 120.154 -0.176 RESID 88 (V): HA 3.878 3.878 3.937 -0.059 RESID 88 (V): CA 66.446 66.446 65.853 0.593 RESID 88 (V): CB 31.496 31.496 31.338 0.158 RESID 88 (V): H 8.448 8.448 7.289 1.159 RESID 89 (H): N 118.915 118.915 114.804 4.111 RESID 89 (H): HA 4.875 4.875 4.499 0.376 RESID 89 (H): CA 57.120 57.120 56.338 0.782 RESID 89 (H): CB 29.083 29.083 29.080 0.003 RESID 89 (H): H 8.797 8.797 7.259 1.538 RESID 90 (Q): N 116.728 116.728 117.490 -0.762 RESID 90 (Q): HA 4.385 4.385 4.256 0.129 RESID 90 (Q): CA 55.289 55.289 54.182 1.107 RESID 90 (Q): CB 30.952 30.952 28.180 2.772 RESID 90 (Q): H 7.986 7.986 7.197 0.789 RESID 91 (R): N 115.165 115.165 117.386 -2.221 RESID 91 (R): HA 4.013 4.013 3.896 0.117 RESID 91 (R): CA 57.183 57.183 57.172 0.011 RESID 91 (R): CB 26.049 26.049 27.829 -1.780 RESID 91 (R): H 7.883 7.883 7.581 0.302 RESID 92 (I): N 120.087 120.087 120.418 -0.331 RESID 92 (I): HA 3.985 3.985 4.334 -0.349 RESID 92 (I): CA 60.656 60.656 60.396 0.260 RESID 92 (I): CB 38.930 38.930 40.041 -1.111 RESID 92 (I): H 8.335 8.335 8.180 0.155 RESID 93 (D): N 129.228 129.228 125.933 3.295 RESID 93 (D): HA 4.485 4.485 4.885 -0.400 RESID 93 (D): CA 55.043 55.043 53.023 2.020 RESID 93 (D): CB 40.396 40.396 41.542 -1.146 RESID 93 (D): H 8.620 8.620 8.522 0.098 RESID 94 (V): N 115.790 115.790 116.548 -0.758 RESID 94 (V): HA 4.633 4.633 4.594 0.039 RESID 94 (V): CA 59.120 59.120 59.243 -0.124 RESID 94 (V): CB 35.512 35.512 34.597 0.915 RESID 94 (V): H 7.751 7.751 8.215 -0.464 RESID 95 (K): N 118.915 118.915 119.357 -0.442 RESID 95 (K): HA 4.393 4.393 4.395 -0.002 RESID 95 (K): CA 56.671 56.671 57.116 -0.445 RESID 95 (K): CB 34.008 34.008 33.897 0.111 RESID 95 (K): H 9.239 9.239 8.743 0.496 RESID 96 (D): N 112.040 112.040 113.166 -1.126 RESID 96 (D): HA 5.562 5.562 5.299 0.263 RESID 96 (D): CA 52.829 52.829 52.799 0.030 RESID 96 (D): CB 44.604 44.604 43.404 1.200 RESID 96 (D): H 7.412 7.412 7.649 -0.237 RESID 97 (T): N 109.540 109.540 113.712 -4.172 RESID 97 (T): HA 3.661 3.661 4.023 -0.362 RESID 97 (T): CA 65.947 65.947 67.122 -1.175 RESID 97 (T): CB 70.285 70.285 68.990 1.295 RESID 97 (T): H 7.250 7.250 8.278 -1.028 RESID 98 (K): N 121.102 121.102 121.505 -0.403 RESID 98 (K): HA 3.945 3.945 4.007 -0.062 RESID 98 (K): CA 59.628 59.628 59.583 0.045 RESID 98 (K): CB 31.927 31.927 31.873 0.054 RESID 98 (K): H 7.868 7.868 8.088 -0.220 RESID 99 (E): N 119.228 119.228 118.946 0.282 RESID 99 (E): HA 4.077 4.077 4.159 -0.082 RESID 99 (E): CA 59.795 59.795 59.800 -0.005 RESID 99 (E): CB 30.246 30.246 29.502 0.744 RESID 99 (E): H 8.384 8.384 8.793 -0.409 RESID 100 (A): N 118.915 118.915 122.204 -3.289 RESID 100 (A): HA 4.386 4.386 4.123 0.263 RESID 100 (A): CA 55.396 55.396 54.974 0.422 RESID 100 (A): CB 19.759 19.759 18.434 1.325 RESID 100 (A): H 7.382 7.382 7.491 -0.109 RESID 101 (L): N 117.978 117.978 119.388 -1.410 RESID 101 (L): HA 4.020 4.020 4.015 0.005 RESID 101 (L): CA 57.975 57.975 57.834 0.141 RESID 101 (L): CB 41.493 41.493 41.051 0.442 RESID 101 (L): H 8.119 8.119 7.680 0.439 RESID 102 (D): N 120.478 120.478 118.962 1.516 RESID 102 (D): HA 4.367 4.367 4.352 0.015 RESID 102 (D): CA 57.352 57.352 57.389 -0.037 RESID 102 (D): CB 39.722 39.722 40.161 -0.439 RESID 102 (D): H 8.679 8.679 8.252 0.427 RESID 103 (K): N 120.165 120.165 119.844 0.321 RESID 103 (K): HA 4.164 4.164 4.081 0.083 RESID 103 (K): CA 58.364 58.364 58.788 -0.424 RESID 103 (K): CB 31.532 31.532 32.258 -0.726 RESID 103 (K): H 8.207 8.207 7.398 0.809 RESID 104 (I): N 119.852 119.852 118.556 1.296 RESID 104 (I): HA 3.810 3.810 3.770 0.040 RESID 104 (I): CA 64.608 64.608 65.451 -0.842 RESID 104 (I): CB 37.434 37.434 37.553 -0.119 RESID 104 (I): H 8.163 8.163 7.907 0.256 RESID 105 (E): N 121.415 121.415 120.309 1.106 RESID 105 (E): HA 4.035 4.035 4.050 -0.015 RESID 105 (E): CA 59.634 59.634 59.541 0.093 RESID 105 (E): CB 32.756 32.756 29.685 3.071 RESID 105 (E): H 8.001 8.001 7.956 0.045 RESID 106 (E): N 119.228 119.228 119.314 -0.086 RESID 106 (E): HA 4.090 4.090 4.102 -0.012 RESID 106 (E): CA 59.267 59.267 59.183 0.084 RESID 106 (E): CB 29.597 29.597 29.672 -0.075 RESID 106 (E): H 8.031 8.031 8.082 -0.051 RESID 107 (E): N 118.915 118.915 120.300 -1.385 RESID 107 (E): HA 4.073 4.073 4.083 -0.010 RESID 107 (E): CA 59.341 59.341 59.460 -0.119 RESID 107 (E): CB 29.870 29.870 29.640 0.230 RESID 107 (E): H 8.016 8.016 8.362 -0.346 RESID 108 (Q): N 118.290 118.290 117.865 0.425 RESID 108 (Q): HA 4.147 4.147 4.100 0.047 RESID 108 (Q): CA 58.407 58.407 58.362 0.045 RESID 108 (Q): CB 28.845 28.845 28.756 0.089 RESID 108 (Q): H 8.252 8.252 7.644 0.608 RESID 109 (N): N 118.290 118.290 119.103 -0.813 RESID 109 (N): HA 4.617 4.617 4.448 0.169 RESID 109 (N): CA 54.882 54.882 56.014 -1.132 RESID 109 (N): CB 38.525 38.525 38.493 0.032 RESID 109 (N): H 8.252 8.252 7.877 0.375 RESID 110 (K): N 120.478 120.478 120.160 0.318 RESID 110 (K): HA 4.230 4.230 3.909 0.321 RESID 110 (K): CA 58.311 58.311 59.997 -1.686 RESID 110 (K): CB 32.691 32.691 32.315 0.376 RESID 110 (K): H 8.031 8.031 7.773 0.258 RESID 111 (S): N 114.540 114.540 114.276 0.264 RESID 111 (S): HA 4.368 4.368 4.182 0.186 RESID 111 (S): CA 59.764 59.764 61.339 -1.575 RESID 111 (S): CB 63.442 63.442 62.905 0.537 RESID 111 (S): H 8.031 8.031 7.659 0.372 RESID 112 (K): N 122.040 122.040 120.820 1.220 RESID 112 (K): HA 4.245 4.245 3.977 0.268 RESID 112 (K): CA 57.329 57.329 59.333 -2.004 RESID 112 (K): CB 32.775 32.775 32.347 0.428 RESID 112 (K): H 7.957 7.957 7.587 0.370 RESID 113 (K): N 120.790 120.790 117.798 2.992 RESID 113 (K): HA 4.150 4.150 4.058 0.092 RESID 113 (K): CA 59.134 59.134 58.864 0.270 RESID 113 (K): CB 32.766 32.766 32.357 0.409 RESID 113 (K): H 8.016 8.016 7.549 0.467 RESID 114 (K): N 121.728 121.728 118.989 2.739 RESID 114 (K): HA 4.263 4.263 4.097 0.166 RESID 114 (K): CA 57.185 57.185 59.079 -1.894 RESID 114 (K): CB 32.857 32.857 32.083 0.774 RESID 114 (K): H 8.119 8.119 7.644 0.475 RESID 115 (A): N 124.228 124.228 120.935 3.293 RESID 115 (A): HA 4.268 4.268 4.178 0.090 RESID 115 (A): CA 53.035 53.035 54.498 -1.463 RESID 115 (A): CB 19.038 19.038 18.735 0.303 RESID 115 (A): H 8.178 8.178 7.581 0.597 RESID 116 (Q): N 119.228 119.228 116.124 3.104 RESID 116 (Q): HA 4.248 4.248 4.547 -0.299 RESID 116 (Q): CA 56.549 56.549 55.063 1.486 RESID 116 (Q): H 8.237 8.237 7.531 0.706 RESID 117 (Q): N 120.478 120.478 118.140 2.338 RESID 117 (Q): HA 4.269 4.269 4.094 0.175 RESID 117 (Q): CA 56.324 56.324 58.340 -2.015 RESID 117 (Q): CB 29.606 29.606 28.821 0.785 RESID 117 (Q): H 8.266 8.266 7.454 0.812 RESID 118 (A): N 124.852 124.852 122.523 2.329 RESID 118 (A): HA 4.276 4.276 4.230 0.046 RESID 118 (A): CA 52.837 52.837 53.806 -0.969 RESID 118 (A): CB 19.062 19.062 18.226 0.836 RESID 118 (A): H 8.266 8.266 8.232 0.034 RESID 119 (A): N 122.978 122.978 119.067 3.911 RESID 119 (A): HA 4.294 4.294 4.348 -0.054 RESID 119 (A): CA 52.637 52.637 52.060 0.577 RESID 119 (A): CB 19.201 19.201 16.484 2.717 RESID 119 (A): H 8.163 8.163 8.128 0.035 RESID 120 (A): N 122.665 122.665 123.233 -0.568 RESID 120 (A): HA 4.277 4.277 4.403 -0.126 RESID 120 (A): CA 52.736 52.736 52.893 -0.157 RESID 120 (A): CB 19.167 19.167 20.009 -0.842 RESID 120 (A): H 8.163 8.163 8.063 0.100 RESID 121 (D): N 119.228 119.228 119.341 -0.113 RESID 121 (D): HA 4.682 4.682 4.424 0.258 RESID 121 (D): CA 54.264 54.264 56.468 -2.204 RESID 121 (D): CB 41.128 41.128 41.180 -0.052 RESID 121 (D): H 8.252 8.252 8.472 -0.220 RESID 122 (T): N 113.602 113.602 113.213 0.389 RESID 122 (T): HA 4.358 4.358 4.289 0.069 RESID 122 (T): CA 61.971 61.971 63.183 -1.212 RESID 122 (T): CB 69.586 69.586 68.905 0.681 RESID 122 (T): H 8.075 8.075 8.234 -0.159 RESID 123 (G): N 110.478 110.478 110.512 -0.034 RESID 123 (G): CA 45.603 45.603 44.314 1.289 RESID 123 (G): H 8.414 8.414 7.514 0.900 RESID 124 (N): N 118.602 118.602 115.909 2.693 RESID 124 (N): HA 4.608 4.608 4.782 -0.174 RESID 124 (N): CA 54.733 54.733 53.102 1.631 RESID 124 (N): CB 38.538 38.538 38.420 0.118 RESID 124 (N): H 8.266 8.266 8.357 -0.091 RESID 125 (N): N 119.228 119.228 119.238 -0.010 RESID 125 (N): HA 4.724 4.724 4.875 -0.151 RESID 125 (N): CA 53.453 53.453 53.312 0.141 RESID 125 (N): CB 38.813 38.813 39.043 -0.230 RESID 125 (N): H 8.443 8.443 8.402 0.041 RESID 126 (S): N 115.790 115.790 115.925 -0.135 RESID 126 (S): HA 4.388 4.388 4.544 -0.156 RESID 126 (S): CA 58.851 58.851 58.088 0.763 RESID 126 (S): CB 63.926 63.926 63.658 0.267 RESID 126 (S): H 8.266 8.266 8.338 -0.072 RESID 127 (Q): N 121.728 121.728 123.390 -1.662 RESID 127 (Q): HA 4.323 4.323 4.521 -0.198 RESID 127 (Q): CA 56.223 56.223 55.170 1.053 RESID 127 (Q): CB 29.168 29.168 29.345 -0.177 RESID 127 (Q): H 8.355 8.355 8.316 0.039 RESID 128 (V): N 119.852 119.852 121.683 -1.831 RESID 128 (V): HA 4.109 4.109 4.226 -0.117 RESID 128 (V): CA 62.665 62.665 62.005 0.660 RESID 128 (V): CB 32.769 32.769 30.733 2.036 RESID 128 (V): H 7.986 7.986 8.328 -0.342 RESID 129 (S): N 117.978 117.978 122.671 -4.693 RESID 129 (S): HA 4.136 4.136 4.784 -0.648 RESID 129 (S): CA 58.404 58.404 58.260 0.144 RESID 129 (S): CB 63.755 63.755 63.472 0.283 RESID 129 (S): H 8.252 8.252 8.480 -0.228 RESID 130 (Q): N 121.728 121.728 121.993 -0.265 RESID 130 (Q): HA 4.355 4.355 4.396 -0.041 RESID 130 (Q): CA 56.150 56.150 55.581 0.569 RESID 130 (Q): CB 29.373 29.373 28.755 0.618 RESID 130 (Q): H 8.355 8.355 8.447 -0.092 RESID 131 (N): N 118.290 118.290 119.041 -0.751 RESID 131 (N): HA 4.632 4.632 4.591 0.041 RESID 131 (N): CA 53.568 53.568 53.233 0.335 RESID 131 (N): H 8.252 8.252 8.128 0.124 N HA C CA CB H RESID 4 (R): 0.187 -0.112 ----- -0.045 -0.001 0.202 RESID 5 (A): 0.989 -0.236 ----- 1.001 -0.583 0.106 RESID 6 (S): -0.887 -0.022 ----- -0.832 0.095 -0.259 RESID 7 (V): 2.151 -0.589 ----- 2.834 -0.461 0.032 RESID 8 (L): -5.552 0.093 ----- -0.920 1.813 -0.323 RESID 9 (S): -2.507 0.243 ----- -0.598 0.685 0.404 RESID 10 (G): 0.788 ----- ----- 0.704 ----- 0.248 RESID 11 (G): 1.203 ----- ----- 0.189 ----- 0.980 RESID 12 (E): -1.881 -0.056 ----- 0.282 1.795 0.208 RESID 13 (L): -0.350 0.037 ----- -0.230 -0.896 -0.021 RESID 14 (D): -3.069 0.038 ----- -0.815 0.687 -0.336 RESID 15 (K): -4.751 -0.097 ----- -1.092 -0.065 -0.451 RESID 16 (W): 0.362 -0.123 ----- -0.422 1.538 0.369 RESID 17 (E): 11.176 0.365 ----- -1.968 0.283 -0.666 RESID 18 (K): -2.957 0.291 ----- -2.325 0.962 0.219 RESID 19 (I): 4.803 -0.390 ----- -0.567 0.473 -0.425 RESID 20 (R): 1.868 -0.025 ----- 1.642 -0.346 -0.314 RESID 21 (L): -0.353 -0.400 ----- 1.157 -0.475 -0.416 RESID 22 (R): 4.295 0.188 ----- -0.446 -1.025 1.481 RESID 23 (P): ----- 0.013 ----- -1.521 -0.591 ----- RESID 24 (G): 5.501 ----- ----- 1.338 ----- 0.936 RESID 25 (G): -0.284 ----- ----- 0.041 ----- 0.660 RESID 26 (K): -1.939 -0.240 ----- 0.833 1.654 0.356 RESID 27 (K): -1.663 -0.208 ----- 1.528 -1.100 0.016 RESID 28 (Q): 3.062 0.470 ----- -0.359 3.774 0.117 RESID 29 (Y): 0.017 -0.736 ----- 2.134 -2.080 -0.651 RESID 30 (K): -2.942 0.256 ----- -0.987 2.414 1.324 RESID 31 (L): 3.886 0.132 ----- 0.686 -0.745 1.096 RESID 32 (K): -3.836 0.181 ----- -0.445 -0.180 -0.213 RESID 33 (H): 2.448 -0.083 ----- 3.349 2.198 0.163 RESID 34 (I): -1.347 -0.074 ----- -0.957 -0.689 0.338 RESID 35 (V): 2.339 -0.060 ----- -0.178 0.425 -0.778 RESID 36 (W): -1.485 0.086 ----- 0.253 -1.016 0.763 RESID 37 (A): 0.790 -0.228 ----- -0.069 -0.635 0.280 RESID 38 (S): -3.155 -0.107 ----- 0.357 -0.096 0.582 RESID 39 (R): 0.529 0.189 ----- -0.458 -0.271 -0.104 RESID 40 (E): 2.736 -0.125 ----- 0.512 0.603 0.779 RESID 41 (L): -3.969 -0.225 ----- 0.290 -1.804 -0.139 RESID 42 (E): -1.709 0.027 ----- 0.217 0.436 -0.305 RESID 43 (R): 0.459 0.029 ----- 0.769 -0.236 0.002 RESID 44 (F): -0.882 -0.078 ----- 0.717 0.795 -0.082 RESID 45 (A): -0.954 0.085 ----- 0.061 -0.727 0.236 RESID 46 (V): 0.935 -0.082 ----- -0.359 -0.186 -0.044 RESID 47 (N): -0.537 -0.213 ----- -0.423 0.689 -0.492 RESID 48 (P): ----- -0.186 ----- 0.057 -0.209 ----- RESID 49 (G): 1.138 ----- ----- 1.508 ----- 0.481 RESID 50 (L): 2.800 -0.308 ----- 2.288 -1.099 0.457 RESID 51 (L): -7.663 0.085 ----- -0.800 0.612 -0.097 RESID 52 (E): 1.212 -0.157 ----- 1.481 1.682 -1.078 RESID 53 (T): 11.006 -0.038 ----- -1.647 1.278 -0.258 RESID 54 (S): -1.488 -0.166 ----- 1.025 -0.319 0.423 RESID 55 (E): -0.588 -0.301 ----- 0.916 -0.497 0.501 RESID 56 (G): 2.598 ----- ----- 0.380 ----- 0.084 RESID 57 (C): -0.456 -0.080 ----- 0.453 20.107 0.133 RESID 58 (R): -0.266 -0.094 ----- -0.458 -0.269 0.701 RESID 59 (Q): 1.412 -0.031 ----- 0.489 -0.367 0.344 RESID 60 (I): 0.823 -0.113 ----- 0.383 -0.236 0.642 RESID 61 (L): -1.022 -0.209 ----- 0.939 -0.473 -0.172 RESID 62 (G): -2.182 ----- ----- 0.145 ----- -0.375 RESID 63 (Q): 0.957 -0.102 ----- 0.215 0.302 0.134 RESID 64 (L): -3.153 0.275 ----- -0.751 2.458 0.650 RESID 65 (Q): -0.986 -0.128 ----- 0.688 -1.014 -0.274 RESID 66 (P): ----- 0.053 ----- 0.961 -0.195 ----- RESID 67 (S): -3.368 0.218 ----- -0.581 0.974 0.409 RESID 68 (L): -0.602 0.006 ----- 0.098 0.450 -0.380 RESID 69 (Q): -3.137 0.006 ----- 0.139 -0.522 0.010 RESID 70 (T): -5.746 -0.077 ----- -0.216 0.391 -0.141 RESID 71 (G): -1.088 ----- ----- 1.115 ----- 0.182 RESID 72 (S): 0.154 -0.235 ----- 0.490 -0.783 0.112 RESID 73 (E): 3.324 0.086 ----- -1.054 -0.352 0.213 RESID 74 (E): 0.527 0.049 ----- 0.637 -0.389 0.939 RESID 75 (L): 1.026 0.112 ----- -0.212 -0.785 0.018 RESID 76 (R): 0.078 0.023 ----- -0.515 -0.939 -0.589 RESID 77 (S): -1.928 0.125 ----- 0.505 -0.166 0.471 RESID 78 (L): 2.298 0.131 ----- 0.883 0.760 0.533 RESID 79 (Y): 0.674 -0.416 ----- 1.077 0.870 0.017 RESID 80 (N): -0.481 -0.218 ----- -0.539 -0.535 0.890 RESID 81 (T): -2.467 -0.291 ----- 0.799 0.213 -0.130 RESID 82 (I): 0.017 -0.108 ----- -0.933 -0.709 -0.672 RESID 83 (A): 1.900 0.002 ----- 0.582 -0.071 1.425 RESID 84 (V): -1.477 -0.272 ----- 0.374 -0.464 0.197 RESID 85 (L): 1.643 -0.146 ----- -0.257 0.215 0.025 RESID 86 (Y): -1.281 -0.085 ----- 1.278 0.123 0.620 RESID 87 (C): -0.243 -0.097 ----- 2.553 20.757 -1.067 RESID 88 (V): -0.176 -0.059 ----- 0.593 0.158 1.159 RESID 89 (H): 4.111 0.376 ----- 0.782 0.003 1.538 RESID 90 (Q): -0.762 0.129 ----- 1.107 2.772 0.789 RESID 91 (R): -2.221 0.117 ----- 0.011 -1.780 0.302 RESID 92 (I): -0.331 -0.349 ----- 0.260 -1.111 0.155 RESID 93 (D): 3.295 -0.400 ----- 2.020 -1.146 0.098 RESID 94 (V): -0.758 0.039 ----- -0.124 0.915 -0.464 RESID 95 (K): -0.442 -0.002 ----- -0.445 0.111 0.496 RESID 96 (D): -1.126 0.263 ----- 0.030 1.200 -0.237 RESID 97 (T): -4.172 -0.362 ----- -1.175 1.295 -1.028 RESID 98 (K): -0.403 -0.062 ----- 0.045 0.054 -0.220 RESID 99 (E): 0.282 -0.082 ----- -0.005 0.744 -0.409 RESID 100 (A): -3.289 0.263 ----- 0.422 1.325 -0.109 RESID 101 (L): -1.410 0.005 ----- 0.141 0.442 0.439 RESID 102 (D): 1.516 0.015 ----- -0.037 -0.439 0.427 RESID 103 (K): 0.321 0.083 ----- -0.424 -0.726 0.809 RESID 104 (I): 1.296 0.040 ----- -0.842 -0.119 0.256 RESID 105 (E): 1.106 -0.015 ----- 0.093 3.071 0.045 RESID 106 (E): -0.086 -0.012 ----- 0.084 -0.075 -0.051 RESID 107 (E): -1.385 -0.010 ----- -0.119 0.230 -0.346 RESID 108 (Q): 0.425 0.047 ----- 0.045 0.089 0.608 RESID 109 (N): -0.813 0.169 ----- -1.132 0.032 0.375 RESID 110 (K): 0.318 0.321 ----- -1.686 0.376 0.258 RESID 111 (S): 0.264 0.186 ----- -1.575 0.537 0.372 RESID 112 (K): 1.220 0.268 ----- -2.004 0.428 0.370 RESID 113 (K): 2.992 0.092 ----- 0.270 0.409 0.467 RESID 114 (K): 2.739 0.166 ----- -1.894 0.774 0.475 RESID 115 (A): 3.293 0.090 ----- -1.463 0.303 0.597 RESID 116 (Q): 3.104 -0.299 ----- 1.486 ----- 0.706 RESID 117 (Q): 2.338 0.175 ----- -2.015 0.785 0.812 RESID 118 (A): 2.329 0.046 ----- -0.969 0.836 0.034 RESID 119 (A): 3.911 -0.054 ----- 0.577 2.717 0.035 RESID 120 (A): -0.568 -0.126 ----- -0.157 -0.842 0.100 RESID 121 (D): -0.113 0.258 ----- -2.204 -0.052 -0.220 RESID 122 (T): 0.389 0.069 ----- -1.212 0.681 -0.159 RESID 123 (G): -0.034 ----- ----- 1.289 ----- 0.900 RESID 124 (N): 2.693 -0.174 ----- 1.631 0.118 -0.091 RESID 125 (N): -0.010 -0.151 ----- 0.141 -0.230 0.041 RESID 126 (S): -0.135 -0.156 ----- 0.763 0.267 -0.072 RESID 127 (Q): -1.662 -0.198 ----- 1.053 -0.177 0.039 RESID 128 (V): -1.831 -0.117 ----- 0.660 2.036 -0.342 RESID 129 (S): -4.693 -0.648 ----- 0.144 0.283 -0.228 RESID 130 (Q): -0.265 -0.041 ----- 0.569 0.618 -0.092 RESID 131 (N): -0.751 0.041 ----- 0.335 ----- 0.124 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 126 Average Difference: -0.073 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 138 Average Difference: 0.023 +/- 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: 1.033 ppm Count: 129 Average Difference: -0.119 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 2.861 ppm Count: 118 Average Difference: -0.525 +/- 2.825 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 126 Average Difference: -0.163 +/- 0.505 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 121.515 2.327 RESID 3 (A): HA 4.328 4.328 4.367 -0.039 RESID 3 (A): CA 52.537 52.537 52.032 0.505 RESID 3 (A): CB 17.251 17.251 19.059 -1.808 RESID 3 (A): H 8.183 8.183 8.272 -0.089 RESID 4 (R): N 120.165 120.165 121.073 -0.908 RESID 4 (R): HA 4.256 4.256 4.471 -0.215 RESID 4 (R): CA 55.965 55.965 58.306 -2.341 RESID 4 (R): CB 30.961 30.961 30.167 0.794 RESID 4 (R): H 8.429 8.429 8.659 -0.230 RESID 5 (A): N 125.165 125.165 120.435 4.730 RESID 5 (A): HA 4.282 4.282 4.587 -0.305 RESID 5 (A): CA 52.371 52.371 51.399 0.972 RESID 5 (A): CB 19.672 19.672 20.138 -0.466 RESID 5 (A): H 8.370 8.370 7.867 0.503 RESID 6 (S): N 114.540 114.540 112.579 1.961 RESID 6 (S): HA 4.479 4.479 4.594 -0.115 RESID 6 (S): CA 57.804 57.804 57.890 -0.086 RESID 6 (S): CB 64.034 64.034 65.787 -1.753 RESID 6 (S): H 8.134 8.134 8.152 -0.018 RESID 7 (V): N 121.415 121.415 119.486 1.929 RESID 7 (V): HA 3.617 3.617 4.148 -0.531 RESID 7 (V): CA 65.711 65.711 63.018 2.693 RESID 7 (V): CB 31.936 31.936 32.346 -0.410 RESID 7 (V): H 8.119 8.119 8.060 0.059 RESID 8 (L): N 115.478 115.478 119.866 -4.388 RESID 8 (L): HA 4.932 4.932 4.682 0.250 RESID 8 (L): CA 52.507 52.507 53.429 -0.922 RESID 8 (L): CB 44.303 44.303 43.113 1.190 RESID 8 (L): H 7.382 7.382 7.559 -0.177 RESID 9 (S): N 118.290 118.290 119.260 -0.970 RESID 9 (S): HA 4.606 4.606 4.548 0.058 RESID 9 (S): CA 57.197 57.197 57.705 -0.508 RESID 9 (S): CB 65.426 65.426 65.131 0.295 RESID 9 (S): H 9.166 9.166 8.871 0.295 RESID 10 (G): N 109.228 109.228 108.651 0.577 RESID 10 (G): CA 47.674 47.674 47.084 0.590 RESID 10 (G): H 8.959 8.959 8.667 0.292 RESID 11 (G): N 111.102 111.102 110.000 1.102 RESID 11 (G): CA 46.661 46.661 46.446 0.215 RESID 11 (G): H 8.782 8.782 7.814 0.968 RESID 12 (E): N 120.165 120.165 122.126 -1.961 RESID 12 (E): HA 3.950 3.950 4.039 -0.089 RESID 12 (E): CA 59.096 59.096 58.614 0.482 RESID 12 (E): CB 31.290 31.290 29.496 1.794 RESID 12 (E): H 7.751 7.751 7.579 0.172 RESID 13 (L): N 121.415 121.415 121.351 0.064 RESID 13 (L): HA 4.108 4.108 4.051 0.057 RESID 13 (L): CA 58.062 58.062 58.354 -0.292 RESID 13 (L): CB 40.936 40.936 41.947 -1.011 RESID 13 (L): H 8.340 8.340 8.330 0.010 RESID 14 (D): N 116.415 116.415 119.252 -2.837 RESID 14 (D): HA 4.393 4.393 4.332 0.061 RESID 14 (D): CA 57.136 57.136 57.735 -0.599 RESID 14 (D): CB 41.086 41.086 40.811 0.275 RESID 14 (D): H 7.574 7.574 7.881 -0.307 RESID 15 (K): N 115.478 115.478 119.160 -3.682 RESID 15 (K): HA 4.046 4.046 4.101 -0.055 RESID 15 (K): CA 58.402 58.402 58.919 -0.517 RESID 15 (K): CB 32.359 32.359 32.123 0.236 RESID 15 (K): H 7.117 7.117 7.466 -0.349 RESID 16 (W): N 121.693 121.693 121.790 -0.097 RESID 16 (W): HA 4.025 4.025 4.177 -0.152 RESID 16 (W): CA 60.286 60.286 60.966 -0.680 RESID 16 (W): CB 31.113 31.113 29.341 1.772 RESID 16 (W): H 8.646 8.646 8.591 0.055 RESID 17 (E): N 127.710 127.710 116.358 11.352 RESID 17 (E): HA 4.691 4.691 4.377 0.314 RESID 17 (E): CA 56.769 56.769 58.812 -2.043 RESID 17 (E): CB 29.745 29.745 29.541 0.204 RESID 17 (E): H 7.571 7.571 8.209 -0.638 RESID 18 (K): N 115.790 115.790 119.527 -3.737 RESID 18 (K): HA 4.497 4.497 4.204 0.293 RESID 18 (K): CA 55.569 55.569 57.520 -1.951 RESID 18 (K): CB 33.939 33.939 33.098 0.841 RESID 18 (K): H 7.456 7.456 7.260 0.196 RESID 19 (I): N 124.228 124.228 119.645 4.583 RESID 19 (I): HA 3.557 3.557 4.033 -0.476 RESID 19 (I): CA 63.120 63.120 63.828 -0.708 RESID 19 (I): CB 38.182 38.182 37.717 0.465 RESID 19 (I): H 7.633 7.633 8.290 -0.657 RESID 20 (R): N 125.790 125.790 123.793 1.997 RESID 20 (R): HA 4.428 4.428 4.561 -0.133 RESID 20 (R): CA 56.495 56.495 54.522 1.973 RESID 20 (R): CB 31.537 31.537 31.577 -0.040 RESID 20 (R): H 8.031 8.031 7.860 0.171 RESID 21 (L): N 120.165 120.165 121.385 -1.220 RESID 21 (L): HA 3.446 3.446 3.853 -0.407 RESID 21 (L): CA 58.235 58.235 57.418 0.817 RESID 21 (L): CB 41.535 41.535 41.863 -0.328 RESID 21 (L): H 7.810 7.810 8.347 -0.537 RESID 22 (R): N 119.540 119.540 114.765 4.775 RESID 22 (R): HA 4.845 4.845 4.668 0.177 RESID 22 (R): CA 52.844 52.844 53.248 -0.404 RESID 22 (R): CB 31.617 31.617 32.214 -0.597 RESID 22 (R): H 8.974 8.974 7.482 1.492 RESID 23 (P): HA 4.360 4.360 4.567 -0.207 RESID 23 (P): CA 63.436 63.436 64.441 -1.005 RESID 23 (P): CB 31.565 31.565 32.303 -0.738 RESID 24 (G): N 112.665 112.665 106.680 5.985 RESID 24 (G): CA 45.805 45.805 44.482 1.323 RESID 24 (G): H 9.138 9.138 8.161 0.977 RESID 25 (G): N 107.978 107.978 108.154 -0.176 RESID 25 (G): CA 44.572 44.572 44.575 -0.003 RESID 25 (G): H 8.134 8.134 7.328 0.806 RESID 26 (K): N 117.665 117.665 120.168 -2.503 RESID 26 (K): HA 4.264 4.264 4.474 -0.210 RESID 26 (K): CA 56.853 56.853 55.726 1.127 RESID 26 (K): CB 34.056 34.056 32.338 1.718 RESID 26 (K): H 8.665 8.665 8.337 0.328 RESID 27 (K): N 117.925 117.925 119.536 -1.611 RESID 27 (K): HA 4.311 4.311 4.537 -0.226 RESID 27 (K): CA 57.211 57.211 55.332 1.879 RESID 27 (K): CB 33.878 33.878 35.023 -1.145 RESID 27 (K): H 7.817 7.817 7.624 0.193 RESID 28 (Q): N 122.978 122.978 119.335 3.643 RESID 28 (Q): HA 4.816 4.816 4.435 0.381 RESID 28 (Q): CA 54.473 54.473 54.361 0.112 RESID 28 (Q): CB 34.054 34.054 30.078 3.976 RESID 28 (Q): H 8.458 8.458 8.320 0.138 RESID 29 (Y): N 119.540 119.540 119.016 0.524 RESID 29 (Y): HA 3.732 3.732 4.572 -0.840 RESID 29 (Y): CA 61.010 61.010 58.396 2.614 RESID 29 (Y): CB 37.216 37.216 40.004 -2.788 RESID 29 (Y): H 7.824 7.824 8.388 -0.564 RESID 30 (K): N 117.978 117.978 120.534 -2.556 RESID 30 (K): HA 5.216 5.216 4.898 0.318 RESID 30 (K): CA 54.065 54.065 55.086 -1.021 RESID 30 (K): CB 38.588 38.588 35.990 2.598 RESID 30 (K): H 10.610 10.610 9.263 1.347 RESID 31 (L): N 128.602 128.602 125.128 3.474 RESID 31 (L): HA 4.181 4.181 4.134 0.047 RESID 31 (L): CA 59.234 59.234 58.019 1.215 RESID 31 (L): CB 41.002 41.002 41.637 -0.635 RESID 31 (L): H 9.991 9.991 8.884 1.107 RESID 32 (K): N 115.165 115.165 118.135 -2.970 RESID 32 (K): HA 4.145 4.145 3.949 0.196 RESID 32 (K): CA 59.097 59.097 59.282 -0.185 RESID 32 (K): CB 31.559 31.559 31.668 -0.109 RESID 32 (K): H 8.399 8.399 8.646 -0.247 RESID 33 (H): N 119.540 119.540 117.195 2.345 RESID 33 (H): HA 4.604 4.604 4.714 -0.110 RESID 33 (H): CA 62.891 62.891 59.628 3.263 RESID 33 (H): CB 32.784 32.784 30.539 2.245 RESID 33 (H): H 8.193 8.193 8.051 0.142 RESID 34 (I): N 119.540 119.540 121.156 -1.616 RESID 34 (I): HA 3.794 3.794 3.918 -0.124 RESID 34 (I): CA 63.848 63.848 64.928 -1.080 RESID 34 (I): CB 36.979 36.979 37.653 -0.674 RESID 34 (I): H 7.898 7.898 7.536 0.362 RESID 35 (V): N 122.040 122.040 118.892 3.148 RESID 35 (V): HA 3.612 3.612 3.741 -0.129 RESID 35 (V): CA 66.746 66.746 67.215 -0.469 RESID 35 (V): CB 32.142 32.142 31.412 0.730 RESID 35 (V): H 7.706 7.706 8.555 -0.849 RESID 36 (W): N 119.986 119.986 122.404 -2.418 RESID 36 (W): HA 4.233 4.233 4.237 -0.004 RESID 36 (W): CA 62.110 62.110 61.938 0.172 RESID 36 (W): CB 28.412 28.412 29.358 -0.946 RESID 36 (W): H 8.452 8.452 7.699 0.753 RESID 37 (A): N 120.478 120.478 120.090 0.388 RESID 37 (A): HA 3.390 3.390 3.548 -0.158 RESID 37 (A): CA 55.113 55.113 55.142 -0.028 RESID 37 (A): CB 17.430 17.430 18.023 -0.593 RESID 37 (A): H 8.311 8.311 8.171 0.140 RESID 38 (S): N 111.415 111.415 114.599 -3.184 RESID 38 (S): HA 3.906 3.906 4.035 -0.129 RESID 38 (S): CA 62.801 62.801 61.957 0.844 RESID 38 (S): CB 62.829 62.829 62.945 -0.116 RESID 38 (S): H 8.259 8.259 7.616 0.643 RESID 39 (R): N 119.852 119.852 119.591 0.261 RESID 39 (R): HA 4.146 4.146 3.950 0.196 RESID 39 (R): CA 58.410 58.410 59.042 -0.632 RESID 39 (R): CB 30.008 30.008 29.942 0.066 RESID 39 (R): H 7.559 7.559 7.506 0.053 RESID 40 (E): N 121.102 121.102 117.973 3.129 RESID 40 (E): HA 3.787 3.787 3.944 -0.157 RESID 40 (E): CA 58.281 58.281 57.273 1.008 RESID 40 (E): CB 29.674 29.674 29.600 0.074 RESID 40 (E): H 8.222 8.222 7.332 0.890 RESID 41 (L): N 117.040 117.040 121.663 -4.623 RESID 41 (L): HA 3.953 3.953 4.065 -0.112 RESID 41 (L): CA 58.323 58.323 58.039 0.284 RESID 41 (L): CB 40.180 40.180 41.963 -1.783 RESID 41 (L): H 8.016 8.016 8.027 -0.011 RESID 42 (E): N 117.352 117.352 118.383 -1.031 RESID 42 (E): HA 4.127 4.127 4.116 0.011 RESID 42 (E): CA 59.571 59.571 59.429 0.142 RESID 42 (E): CB 29.665 29.665 29.150 0.515 RESID 42 (E): H 7.559 7.559 7.785 -0.226 RESID 43 (R): N 119.540 119.540 118.481 1.059 RESID 43 (R): HA 4.042 4.042 4.053 -0.011 RESID 43 (R): CA 58.490 58.490 57.895 0.595 RESID 43 (R): CB 29.665 29.665 29.928 -0.263 RESID 43 (R): H 7.647 7.647 7.673 -0.026 RESID 44 (F): N 117.665 117.665 118.362 -0.697 RESID 44 (F): HA 4.614 4.614 4.631 -0.017 RESID 44 (F): CA 57.358 57.358 56.451 0.907 RESID 44 (F): CB 39.166 39.166 38.041 1.125 RESID 44 (F): H 7.529 7.529 7.583 -0.054 RESID 45 (A): N 118.915 118.915 119.529 -0.614 RESID 45 (A): HA 4.015 4.015 3.958 0.057 RESID 45 (A): CA 53.414 53.414 53.214 0.200 RESID 45 (A): CB 16.279 16.279 17.102 -0.823 RESID 45 (A): H 7.928 7.928 7.688 0.240 RESID 46 (V): N 119.540 119.540 119.422 0.118 RESID 46 (V): HA 4.095 4.095 4.242 -0.147 RESID 46 (V): CA 60.821 60.821 60.056 0.765 RESID 46 (V): CB 33.366 33.366 33.771 -0.405 RESID 46 (V): H 7.765 7.765 7.764 0.001 RESID 47 (N): N 125.790 125.790 126.247 -0.457 RESID 47 (N): HA 4.646 4.646 4.825 -0.179 RESID 47 (N): CA 50.997 50.997 52.376 -1.379 RESID 47 (N): CB 39.086 39.086 38.058 1.028 RESID 47 (N): H 8.399 8.399 8.778 -0.379 RESID 48 (P): HA 4.222 4.222 4.367 -0.145 RESID 48 (P): CA 64.314 64.314 64.483 -0.169 RESID 48 (P): CB 31.740 31.740 31.856 -0.116 RESID 49 (G): N 108.290 108.290 106.994 1.296 RESID 49 (G): CA 46.530 46.530 45.174 1.356 RESID 49 (G): H 8.620 8.620 8.333 0.287 RESID 50 (L): N 121.728 121.728 118.578 3.150 RESID 50 (L): HA 4.146 4.146 4.452 -0.306 RESID 50 (L): CA 57.241 57.241 55.064 2.177 RESID 50 (L): CB 41.563 41.563 42.535 -0.972 RESID 50 (L): H 7.765 7.765 7.308 0.457 RESID 51 (L): N 112.040 112.040 119.674 -7.634 RESID 51 (L): HA 4.238 4.238 4.146 0.092 RESID 51 (L): CA 56.507 56.507 57.301 -0.794 RESID 51 (L): CB 42.490 42.490 41.858 0.632 RESID 51 (L): H 7.412 7.412 7.502 -0.090 RESID 52 (E): N 114.540 114.540 114.142 0.398 RESID 52 (E): HA 4.055 4.055 4.211 -0.156 RESID 52 (E): CA 58.384 58.384 56.748 1.636 RESID 52 (E): CB 31.058 31.058 29.455 1.603 RESID 52 (E): H 7.500 7.500 8.608 -1.108 RESID 53 (T): N 122.978 122.978 111.717 11.261 RESID 53 (T): HA 4.402 4.402 4.450 -0.048 RESID 53 (T): CA 58.306 58.306 59.949 -1.643 RESID 53 (T): CB 73.222 73.222 71.967 1.255 RESID 53 (T): H 7.235 7.235 7.468 -0.233 RESID 54 (S): N 119.228 119.228 121.797 -2.569 RESID 54 (S): HA 4.043 4.043 4.230 -0.187 RESID 54 (S): CA 62.657 62.657 61.749 0.908 RESID 54 (S): CB 62.562 62.562 62.704 -0.142 RESID 54 (S): H 9.313 9.313 8.884 0.429 RESID 55 (E): N 121.233 121.233 121.142 0.091 RESID 55 (E): HA 4.069 4.069 4.317 -0.248 RESID 55 (E): CA 59.675 59.675 58.919 0.756 RESID 55 (E): CB 28.999 28.999 29.462 -0.463 RESID 55 (E): H 8.975 8.975 8.552 0.423 RESID 56 (G): N 110.790 110.790 108.032 2.758 RESID 56 (G): CA 47.866 47.866 47.391 0.475 RESID 56 (G): H 8.517 8.517 8.238 0.279 RESID 57 (C): N 118.602 118.602 120.068 -1.466 RESID 57 (C): HA 4.020 4.020 4.056 -0.036 RESID 57 (C): CA 64.602 64.602 63.707 0.895 RESID 57 (C): CB 47.795 47.795 27.487 20.308 RESID 57 (C): H 8.122 8.122 7.882 0.240 RESID 58 (R): N 119.540 119.540 120.160 -0.620 RESID 58 (R): HA 3.550 3.550 3.637 -0.087 RESID 58 (R): CA 59.707 59.707 59.791 -0.084 RESID 58 (R): CB 29.449 29.449 29.876 -0.427 RESID 58 (R): H 8.488 8.488 7.593 0.895 RESID 59 (Q): N 119.852 119.852 118.382 1.470 RESID 59 (Q): HA 4.052 4.052 4.102 -0.050 RESID 59 (Q): CA 59.400 59.400 58.539 0.861 RESID 59 (Q): CB 28.234 28.234 28.503 -0.269 RESID 59 (Q): H 8.016 8.016 7.668 0.348 RESID 60 (I): N 120.790 120.790 120.164 0.626 RESID 60 (I): HA 3.611 3.611 3.692 -0.081 RESID 60 (I): CA 65.590 65.590 65.298 0.292 RESID 60 (I): CB 37.850 37.850 37.929 -0.079 RESID 60 (I): H 8.163 8.163 7.790 0.373 RESID 61 (L): N 118.915 118.915 120.173 -1.258 RESID 61 (L): HA 3.895 3.895 4.065 -0.170 RESID 61 (L): CA 58.654 58.654 57.744 0.910 RESID 61 (L): CB 40.776 40.776 41.480 -0.704 RESID 61 (L): H 8.370 8.370 8.609 -0.239 RESID 62 (G): N 104.332 104.332 107.245 -2.913 RESID 62 (G): CA 47.184 47.184 47.134 0.050 RESID 62 (G): H 7.883 7.883 8.405 -0.522 RESID 63 (Q): N 119.852 119.852 118.494 1.358 RESID 63 (Q): HA 4.152 4.152 4.293 -0.141 RESID 63 (Q): CA 57.994 57.994 57.424 0.570 RESID 63 (Q): CB 29.199 29.199 28.923 0.276 RESID 63 (Q): H 7.795 7.795 7.608 0.187 RESID 64 (L): N 117.040 117.040 120.276 -3.236 RESID 64 (L): HA 4.281 4.281 4.041 0.240 RESID 64 (L): CA 56.101 56.101 56.780 -0.679 RESID 64 (L): CB 44.243 44.243 41.815 2.428 RESID 64 (L): H 8.252 8.252 7.285 0.967 RESID 65 (Q): N 118.915 118.915 119.934 -1.019 RESID 65 (Q): HA 3.779 3.779 3.885 -0.106 RESID 65 (Q): CA 61.547 61.547 60.931 0.616 RESID 65 (Q): CB 25.864 25.864 26.886 -1.022 RESID 65 (Q): H 8.104 8.104 8.538 -0.434 RESID 66 (P): HA 4.383 4.383 4.315 0.068 RESID 66 (P): CA 65.917 65.917 64.799 1.118 RESID 66 (P): CB 31.099 31.099 31.227 -0.128 RESID 67 (S): N 111.415 111.415 112.894 -1.479 RESID 67 (S): HA 4.493 4.493 4.339 0.154 RESID 67 (S): CA 59.696 59.696 60.091 -0.395 RESID 67 (S): CB 64.031 64.031 63.231 0.800 RESID 67 (S): H 7.824 7.824 7.456 0.368 RESID 68 (L): N 121.102 121.102 121.576 -0.474 RESID 68 (L): HA 3.816 3.816 3.808 0.008 RESID 68 (L): CA 57.948 57.948 57.967 -0.019 RESID 68 (L): CB 41.769 41.769 41.288 0.482 RESID 68 (L): H 7.647 7.647 8.059 -0.412 RESID 69 (Q): N 116.415 116.415 119.367 -2.952 RESID 69 (Q): HA 4.069 4.069 4.070 -0.001 RESID 69 (Q): CA 58.470 58.470 58.319 0.151 RESID 69 (Q): CB 28.428 28.428 29.021 -0.593 RESID 69 (Q): H 8.060 8.060 8.333 -0.273 RESID 70 (T): N 106.728 106.728 108.215 -1.487 RESID 70 (T): HA 4.481 4.481 4.639 -0.158 RESID 70 (T): CA 61.291 61.291 60.957 0.334 RESID 70 (T): CB 69.415 69.415 69.317 0.098 RESID 70 (T): H 7.515 7.515 7.621 -0.106 RESID 71 (G): N 109.540 109.540 110.501 -0.961 RESID 71 (G): CA 45.553 45.553 44.472 1.081 RESID 71 (G): H 7.692 7.692 7.515 0.177 RESID 72 (S): N 114.540 114.540 115.164 -0.624 RESID 72 (S): HA 4.625 4.625 4.735 -0.110 RESID 72 (S): CA 57.319 57.319 56.891 0.428 RESID 72 (S): CB 64.599 64.599 65.058 -0.459 RESID 72 (S): H 8.045 8.045 7.988 0.057 RESID 73 (E): N 124.228 124.228 120.902 3.326 RESID 73 (E): HA 4.087 4.087 3.981 0.106 RESID 73 (E): CA 59.380 59.380 60.133 -0.752 RESID 73 (E): CB 29.302 29.302 29.551 -0.249 RESID 73 (E): H 9.092 9.092 8.894 0.198 RESID 74 (E): N 120.165 120.165 119.284 0.881 RESID 74 (E): HA 4.289 4.289 4.344 -0.055 RESID 74 (E): CA 60.228 60.228 59.232 0.996 RESID 74 (E): CB 29.462 29.462 29.761 -0.299 RESID 74 (E): H 8.665 8.665 7.802 0.863 RESID 75 (L): N 121.415 121.415 120.569 0.846 RESID 75 (L): HA 4.161 4.161 4.061 0.100 RESID 75 (L): CA 57.953 57.953 58.287 -0.334 RESID 75 (L): CB 41.268 41.268 42.017 -0.749 RESID 75 (L): H 7.765 7.765 7.659 0.106 RESID 76 (R): N 119.228 119.228 119.143 0.085 RESID 76 (R): HA 3.933 3.933 3.987 -0.054 RESID 76 (R): CA 59.682 59.682 60.120 -0.438 RESID 76 (R): CB 29.197 29.197 30.186 -0.989 RESID 76 (R): H 7.868 7.868 8.424 -0.556 RESID 77 (S): N 114.228 114.228 116.005 -1.777 RESID 77 (S): HA 4.263 4.263 4.200 0.063 RESID 77 (S): CA 62.668 62.668 62.690 -0.022 RESID 77 (S): CB 62.849 62.849 62.893 -0.044 RESID 77 (S): H 8.576 8.576 8.362 0.214 RESID 78 (L): N 125.790 125.790 123.158 2.632 RESID 78 (L): HA 4.421 4.421 4.272 0.149 RESID 78 (L): CA 58.962 58.962 58.257 0.705 RESID 78 (L): CB 42.043 42.043 41.306 0.737 RESID 78 (L): H 8.458 8.458 8.406 0.052 RESID 79 (Y): N 119.852 119.852 119.230 0.622 RESID 79 (Y): HA 3.661 3.661 4.087 -0.426 RESID 79 (Y): CA 62.802 62.802 61.771 1.031 RESID 79 (Y): CB 39.194 39.194 38.314 0.880 RESID 79 (Y): H 8.694 8.694 8.201 0.493 RESID 80 (N): N 117.040 117.040 117.558 -0.518 RESID 80 (N): HA 4.284 4.284 4.489 -0.205 RESID 80 (N): CA 55.787 55.787 56.444 -0.657 RESID 80 (N): CB 37.839 37.839 38.352 -0.513 RESID 80 (N): H 8.871 8.871 7.961 0.910 RESID 81 (T): N 115.790 115.790 117.855 -2.065 RESID 81 (T): HA 3.945 3.945 4.150 -0.205 RESID 81 (T): CA 67.855 67.855 67.173 0.682 RESID 81 (T): CB 69.140 69.140 68.839 0.301 RESID 81 (T): H 8.119 8.119 8.259 -0.140 RESID 82 (I): N 121.102 121.102 120.932 0.170 RESID 82 (I): HA 3.668 3.668 3.791 -0.123 RESID 82 (I): CA 64.520 64.520 65.399 -0.879 RESID 82 (I): CB 36.486 36.486 37.173 -0.687 RESID 82 (I): H 8.090 8.090 8.790 -0.700 RESID 83 (A): N 125.165 125.165 123.308 1.857 RESID 83 (A): HA 3.891 3.891 3.923 -0.032 RESID 83 (A): CA 55.855 55.855 55.270 0.585 RESID 83 (A): CB 17.848 17.848 17.991 -0.143 RESID 83 (A): H 8.782 8.782 7.374 1.408 RESID 84 (V): N 117.665 117.665 118.728 -1.063 RESID 84 (V): HA 3.328 3.328 3.606 -0.278 RESID 84 (V): CA 67.465 67.465 66.424 1.041 RESID 84 (V): CB 30.695 30.695 30.557 0.138 RESID 84 (V): H 7.795 7.795 7.631 0.164 RESID 85 (L): N 122.040 122.040 120.937 1.103 RESID 85 (L): HA 3.815 3.815 4.024 -0.209 RESID 85 (L): CA 58.310 58.310 58.422 -0.112 RESID 85 (L): CB 42.148 42.148 41.937 0.211 RESID 85 (L): H 8.163 8.163 8.094 0.069 RESID 86 (Y): N 118.915 118.915 120.228 -1.313 RESID 86 (Y): HA 3.912 3.912 4.003 -0.091 RESID 86 (Y): CA 62.818 62.818 61.583 1.235 RESID 86 (Y): CB 38.287 38.287 38.127 0.160 RESID 86 (Y): H 9.062 9.062 8.473 0.589 RESID 87 (C): N 116.102 116.102 116.569 -0.467 RESID 87 (C): HA 3.794 3.794 3.861 -0.067 RESID 87 (C): CA 65.966 65.966 63.626 2.340 RESID 87 (C): CB 46.557 46.557 25.863 20.694 RESID 87 (C): H 7.515 7.515 8.675 -1.160 RESID 88 (V): N 119.978 119.978 120.045 -0.067 RESID 88 (V): HA 3.878 3.878 3.735 0.143 RESID 88 (V): CA 66.446 66.446 66.485 -0.039 RESID 88 (V): CB 31.496 31.496 31.425 0.070 RESID 88 (V): H 8.448 8.448 7.275 1.173 RESID 89 (H): N 118.915 118.915 115.640 3.275 RESID 89 (H): HA 4.875 4.875 4.482 0.393 RESID 89 (H): CA 57.120 57.120 56.822 0.298 RESID 89 (H): CB 29.083 29.083 29.178 -0.095 RESID 89 (H): H 8.797 8.797 7.317 1.480 RESID 90 (Q): N 116.728 116.728 117.652 -0.924 RESID 90 (Q): HA 4.385 4.385 4.287 0.098 RESID 90 (Q): CA 55.289 55.289 54.297 0.992 RESID 90 (Q): CB 30.952 30.952 28.213 2.739 RESID 90 (Q): H 7.986 7.986 7.446 0.540 RESID 91 (R): N 115.165 115.165 114.917 0.248 RESID 91 (R): HA 4.013 4.013 3.885 0.128 RESID 91 (R): CA 57.183 57.183 57.098 0.085 RESID 91 (R): CB 26.049 26.049 27.010 -0.961 RESID 91 (R): H 7.883 7.883 7.611 0.272 RESID 92 (I): N 120.087 120.087 119.755 0.332 RESID 92 (I): HA 3.985 3.985 4.109 -0.124 RESID 92 (I): CA 60.656 60.656 60.934 -0.278 RESID 92 (I): CB 38.930 38.930 38.843 0.087 RESID 92 (I): H 8.335 8.335 8.046 0.289 RESID 93 (D): N 129.228 129.228 126.916 2.312 RESID 93 (D): HA 4.485 4.485 4.795 -0.310 RESID 93 (D): CA 55.043 55.043 53.255 1.788 RESID 93 (D): CB 40.396 40.396 41.666 -1.270 RESID 93 (D): H 8.620 8.620 8.498 0.122 RESID 94 (V): N 115.790 115.790 119.700 -3.910 RESID 94 (V): HA 4.633 4.633 4.513 0.120 RESID 94 (V): CA 59.120 59.120 59.374 -0.254 RESID 94 (V): CB 35.512 35.512 34.798 0.714 RESID 94 (V): H 7.751 7.751 8.140 -0.389 RESID 95 (K): N 118.915 118.915 120.788 -1.873 RESID 95 (K): HA 4.393 4.393 4.251 0.142 RESID 95 (K): CA 56.671 56.671 57.841 -1.170 RESID 95 (K): CB 34.008 34.008 33.230 0.778 RESID 95 (K): H 9.239 9.239 8.642 0.597 RESID 96 (D): N 112.040 112.040 112.892 -0.852 RESID 96 (D): HA 5.562 5.562 5.302 0.260 RESID 96 (D): CA 52.829 52.829 52.548 0.281 RESID 96 (D): CB 44.604 44.604 43.172 1.432 RESID 96 (D): H 7.412 7.412 7.623 -0.211 RESID 97 (T): N 109.540 109.540 114.560 -5.020 RESID 97 (T): HA 3.661 3.661 4.031 -0.370 RESID 97 (T): CA 65.947 65.947 65.755 0.192 RESID 97 (T): CB 70.285 70.285 68.848 1.437 RESID 97 (T): H 7.250 7.250 8.267 -1.017 RESID 98 (K): N 121.102 121.102 123.443 -2.341 RESID 98 (K): HA 3.945 3.945 3.908 0.037 RESID 98 (K): CA 59.628 59.628 60.203 -0.575 RESID 98 (K): CB 31.927 31.927 32.093 -0.166 RESID 98 (K): H 7.868 7.868 8.281 -0.413 RESID 99 (E): N 119.228 119.228 118.614 0.614 RESID 99 (E): HA 4.077 4.077 4.019 0.058 RESID 99 (E): CA 59.795 59.795 59.139 0.656 RESID 99 (E): CB 30.246 30.246 29.517 0.729 RESID 99 (E): H 8.384 8.384 8.722 -0.338 RESID 100 (A): N 118.915 118.915 121.304 -2.389 RESID 100 (A): HA 4.386 4.386 4.190 0.196 RESID 100 (A): CA 55.396 55.396 54.778 0.618 RESID 100 (A): CB 19.759 19.759 18.678 1.081 RESID 100 (A): H 7.382 7.382 7.496 -0.114 RESID 101 (L): N 117.978 117.978 118.107 -0.129 RESID 101 (L): HA 4.020 4.020 3.998 0.022 RESID 101 (L): CA 57.975 57.975 57.622 0.353 RESID 101 (L): CB 41.493 41.493 41.906 -0.413 RESID 101 (L): H 8.119 8.119 7.578 0.541 RESID 102 (D): N 120.478 120.478 120.438 0.040 RESID 102 (D): HA 4.367 4.367 4.428 -0.061 RESID 102 (D): CA 57.352 57.352 57.703 -0.350 RESID 102 (D): CB 39.722 39.722 40.730 -1.008 RESID 102 (D): H 8.679 8.679 8.092 0.587 RESID 103 (K): N 120.165 120.165 118.677 1.488 RESID 103 (K): HA 4.164 4.164 4.113 0.051 RESID 103 (K): CA 58.364 58.364 59.453 -1.089 RESID 103 (K): CB 31.532 31.532 32.426 -0.894 RESID 103 (K): H 8.207 8.207 7.871 0.336 RESID 104 (I): N 119.852 119.852 119.393 0.459 RESID 104 (I): HA 3.810 3.810 3.828 -0.018 RESID 104 (I): CA 64.608 64.608 65.099 -0.491 RESID 104 (I): CB 37.434 37.434 37.981 -0.547 RESID 104 (I): H 8.163 8.163 7.480 0.683 RESID 105 (E): N 121.415 121.415 121.084 0.331 RESID 105 (E): HA 4.035 4.035 3.883 0.152 RESID 105 (E): CA 59.634 59.634 60.042 -0.408 RESID 105 (E): CB 32.756 32.756 29.515 3.241 RESID 105 (E): H 8.001 8.001 8.136 -0.135 RESID 106 (E): N 119.228 119.228 119.179 0.049 RESID 106 (E): HA 4.090 4.090 4.004 0.086 RESID 106 (E): CA 59.267 59.267 59.567 -0.300 RESID 106 (E): CB 29.597 29.597 29.684 -0.087 RESID 106 (E): H 8.031 8.031 8.166 -0.135 RESID 107 (E): N 118.915 118.915 119.273 -0.358 RESID 107 (E): HA 4.073 4.073 4.024 0.049 RESID 107 (E): CA 59.341 59.341 59.156 0.186 RESID 107 (E): CB 29.870 29.870 29.608 0.262 RESID 107 (E): H 8.016 8.016 7.778 0.238 RESID 108 (Q): N 118.290 118.290 118.362 -0.072 RESID 108 (Q): HA 4.147 4.147 4.097 0.050 RESID 108 (Q): CA 58.407 58.407 58.874 -0.467 RESID 108 (Q): CB 28.845 28.845 28.890 -0.045 RESID 108 (Q): H 8.252 8.252 7.756 0.496 RESID 109 (N): N 118.290 118.290 119.320 -1.030 RESID 109 (N): HA 4.617 4.617 4.446 0.171 RESID 109 (N): CA 54.882 54.882 56.327 -1.445 RESID 109 (N): CB 38.525 38.525 38.540 -0.015 RESID 109 (N): H 8.252 8.252 8.054 0.198 RESID 110 (K): N 120.478 120.478 118.706 1.772 RESID 110 (K): HA 4.230 4.230 3.989 0.241 RESID 110 (K): CA 58.311 58.311 59.423 -1.112 RESID 110 (K): CB 32.691 32.691 32.234 0.457 RESID 110 (K): H 8.031 8.031 8.349 -0.318 RESID 111 (S): N 114.540 114.540 114.813 -0.273 RESID 111 (S): HA 4.368 4.368 4.303 0.065 RESID 111 (S): CA 59.764 59.764 61.117 -1.353 RESID 111 (S): CB 63.442 63.442 63.125 0.317 RESID 111 (S): H 8.031 8.031 7.620 0.411 RESID 112 (K): N 122.040 122.040 122.000 0.040 RESID 112 (K): HA 4.245 4.245 4.024 0.221 RESID 112 (K): CA 57.329 57.329 59.328 -2.000 RESID 112 (K): CB 32.775 32.775 32.473 0.302 RESID 112 (K): H 7.957 7.957 7.630 0.327 RESID 113 (K): N 120.790 120.790 118.718 2.072 RESID 113 (K): HA 4.150 4.150 4.233 -0.083 RESID 113 (K): CA 59.134 59.134 58.963 0.171 RESID 113 (K): CB 32.766 32.766 32.182 0.584 RESID 113 (K): H 8.016 8.016 7.942 0.074 RESID 114 (K): N 121.728 121.728 117.705 4.023 RESID 114 (K): HA 4.263 4.263 4.173 0.090 RESID 114 (K): CA 57.185 57.185 57.829 -0.644 RESID 114 (K): CB 32.857 32.857 32.546 0.311 RESID 114 (K): H 8.119 8.119 7.494 0.625 RESID 115 (A): N 124.228 124.228 120.696 3.532 RESID 115 (A): HA 4.268 4.268 4.558 -0.290 RESID 115 (A): CA 53.035 53.035 51.710 1.325 RESID 115 (A): CB 19.038 19.038 18.840 0.198 RESID 115 (A): H 8.178 8.178 7.303 0.876 RESID 116 (Q): N 119.228 119.228 117.952 1.276 RESID 116 (Q): HA 4.248 4.248 4.336 -0.088 RESID 116 (Q): CA 56.549 56.549 56.590 -0.041 RESID 116 (Q): H 8.237 8.237 7.755 0.482 RESID 117 (Q): N 120.478 120.478 119.218 1.260 RESID 117 (Q): HA 4.269 4.269 4.221 0.048 RESID 117 (Q): CA 56.324 56.324 57.355 -1.031 RESID 117 (Q): CB 29.606 29.606 28.266 1.340 RESID 117 (Q): H 8.266 8.266 8.194 0.072 RESID 118 (A): N 124.852 124.852 121.928 2.924 RESID 118 (A): HA 4.276 4.276 4.315 -0.039 RESID 118 (A): CA 52.837 52.837 53.637 -0.800 RESID 118 (A): CB 19.062 19.062 18.721 0.341 RESID 118 (A): H 8.266 8.266 8.097 0.169 RESID 119 (A): N 122.978 122.978 119.510 3.468 RESID 119 (A): HA 4.294 4.294 4.335 -0.041 RESID 119 (A): CA 52.637 52.637 51.781 0.856 RESID 119 (A): CB 19.201 19.201 17.134 2.067 RESID 119 (A): H 8.163 8.163 8.213 -0.050 RESID 120 (A): N 122.665 122.665 125.808 -3.143 RESID 120 (A): HA 4.277 4.277 4.242 0.035 RESID 120 (A): CA 52.736 52.736 53.687 -0.951 RESID 120 (A): CB 19.167 19.167 19.289 -0.122 RESID 120 (A): H 8.163 8.163 7.802 0.361 RESID 121 (D): N 119.228 119.228 119.921 -0.693 RESID 121 (D): HA 4.682 4.682 4.400 0.282 RESID 121 (D): CA 54.264 54.264 56.278 -2.014 RESID 121 (D): CB 41.128 41.128 41.077 0.051 RESID 121 (D): H 8.252 8.252 8.586 -0.334 RESID 122 (T): N 113.602 113.602 113.099 0.503 RESID 122 (T): HA 4.358 4.358 4.408 -0.050 RESID 122 (T): CA 61.971 61.971 61.870 0.101 RESID 122 (T): CB 69.586 69.586 69.091 0.495 RESID 122 (T): H 8.075 8.075 7.802 0.273 RESID 123 (G): N 110.478 110.478 113.755 -3.277 RESID 123 (G): CA 45.603 45.603 44.828 0.775 RESID 123 (G): H 8.414 8.414 8.514 -0.100 RESID 124 (N): N 118.602 118.602 117.662 0.940 RESID 124 (N): HA 4.608 4.608 4.820 -0.212 RESID 124 (N): CA 54.733 54.733 52.215 2.518 RESID 124 (N): CB 38.538 38.538 40.305 -1.767 RESID 124 (N): H 8.266 8.266 8.403 -0.137 RESID 125 (N): N 119.228 119.228 118.882 0.346 RESID 125 (N): HA 4.724 4.724 4.749 -0.025 RESID 125 (N): CA 53.453 53.453 53.300 0.153 RESID 125 (N): CB 38.813 38.813 38.931 -0.118 RESID 125 (N): H 8.443 8.443 8.339 0.104 RESID 126 (S): N 115.790 115.790 115.822 -0.032 RESID 126 (S): HA 4.388 4.388 4.364 0.024 RESID 126 (S): CA 58.851 58.851 58.729 0.122 RESID 126 (S): CB 63.926 63.926 63.634 0.292 RESID 126 (S): H 8.266 8.266 8.447 -0.181 RESID 127 (Q): N 121.728 121.728 123.054 -1.326 RESID 127 (Q): HA 4.323 4.323 4.481 -0.158 RESID 127 (Q): CA 56.223 56.223 55.560 0.663 RESID 127 (Q): CB 29.168 29.168 30.764 -1.596 RESID 127 (Q): H 8.355 8.355 8.210 0.145 RESID 128 (V): N 119.852 119.852 120.998 -1.146 RESID 128 (V): HA 4.109 4.109 4.520 -0.411 RESID 128 (V): CA 62.665 62.665 61.779 0.886 RESID 128 (V): CB 32.769 32.769 32.734 0.035 RESID 128 (V): H 7.986 7.986 8.408 -0.422 RESID 129 (S): N 117.978 117.978 119.504 -1.526 RESID 129 (S): HA 4.136 4.136 4.420 -0.284 RESID 129 (S): CA 58.404 58.404 58.792 -0.388 RESID 129 (S): CB 63.755 63.755 64.290 -0.535 RESID 129 (S): H 8.252 8.252 8.313 -0.061 RESID 130 (Q): N 121.728 121.728 122.762 -1.034 RESID 130 (Q): HA 4.355 4.355 4.388 -0.033 RESID 130 (Q): CA 56.150 56.150 55.949 0.201 RESID 130 (Q): CB 29.373 29.373 29.482 -0.109 RESID 130 (Q): H 8.355 8.355 8.462 -0.107 RESID 131 (N): N 118.290 118.290 119.776 -1.486 RESID 131 (N): HA 4.632 4.632 4.848 -0.216 RESID 131 (N): CA 53.568 53.568 52.768 0.800 RESID 131 (N): H 8.252 8.252 8.706 -0.454 N HA C CA CB H RESID 4 (R): -0.908 -0.215 ----- -2.341 0.794 -0.230 RESID 5 (A): 4.730 -0.305 ----- 0.972 -0.466 0.503 RESID 6 (S): 1.961 -0.115 ----- -0.086 -1.753 -0.018 RESID 7 (V): 1.929 -0.531 ----- 2.693 -0.410 0.059 RESID 8 (L): -4.388 0.250 ----- -0.922 1.190 -0.177 RESID 9 (S): -0.970 0.058 ----- -0.508 0.295 0.295 RESID 10 (G): 0.577 ----- ----- 0.590 ----- 0.292 RESID 11 (G): 1.102 ----- ----- 0.215 ----- 0.968 RESID 12 (E): -1.961 -0.089 ----- 0.482 1.794 0.172 RESID 13 (L): 0.064 0.057 ----- -0.292 -1.011 0.010 RESID 14 (D): -2.837 0.061 ----- -0.599 0.275 -0.307 RESID 15 (K): -3.682 -0.055 ----- -0.517 0.236 -0.349 RESID 16 (W): -0.097 -0.152 ----- -0.680 1.772 0.055 RESID 17 (E): 11.352 0.314 ----- -2.043 0.204 -0.638 RESID 18 (K): -3.737 0.293 ----- -1.951 0.841 0.196 RESID 19 (I): 4.583 -0.476 ----- -0.708 0.465 -0.657 RESID 20 (R): 1.997 -0.133 ----- 1.973 -0.040 0.171 RESID 21 (L): -1.220 -0.407 ----- 0.817 -0.328 -0.537 RESID 22 (R): 4.775 0.177 ----- -0.404 -0.597 1.492 RESID 23 (P): ----- -0.207 ----- -1.005 -0.738 ----- RESID 24 (G): 5.985 ----- ----- 1.323 ----- 0.977 RESID 25 (G): -0.176 ----- ----- -0.003 ----- 0.806 RESID 26 (K): -2.503 -0.210 ----- 1.127 1.718 0.328 RESID 27 (K): -1.611 -0.226 ----- 1.879 -1.145 0.193 RESID 28 (Q): 3.643 0.381 ----- 0.112 3.976 0.138 RESID 29 (Y): 0.524 -0.840 ----- 2.614 -2.788 -0.564 RESID 30 (K): -2.556 0.318 ----- -1.021 2.598 1.347 RESID 31 (L): 3.474 0.047 ----- 1.215 -0.635 1.107 RESID 32 (K): -2.970 0.196 ----- -0.185 -0.109 -0.247 RESID 33 (H): 2.345 -0.110 ----- 3.263 2.245 0.142 RESID 34 (I): -1.616 -0.124 ----- -1.080 -0.674 0.362 RESID 35 (V): 3.148 -0.129 ----- -0.469 0.730 -0.849 RESID 36 (W): -2.418 -0.004 ----- 0.172 -0.946 0.753 RESID 37 (A): 0.388 -0.158 ----- -0.028 -0.593 0.140 RESID 38 (S): -3.184 -0.129 ----- 0.844 -0.116 0.643 RESID 39 (R): 0.261 0.196 ----- -0.632 0.066 0.053 RESID 40 (E): 3.129 -0.157 ----- 1.008 0.074 0.890 RESID 41 (L): -4.623 -0.112 ----- 0.284 -1.783 -0.011 RESID 42 (E): -1.031 0.011 ----- 0.142 0.515 -0.226 RESID 43 (R): 1.059 -0.011 ----- 0.595 -0.263 -0.026 RESID 44 (F): -0.697 -0.017 ----- 0.907 1.125 -0.054 RESID 45 (A): -0.614 0.057 ----- 0.200 -0.823 0.240 RESID 46 (V): 0.118 -0.147 ----- 0.765 -0.405 0.001 RESID 47 (N): -0.457 -0.179 ----- -1.379 1.028 -0.379 RESID 48 (P): ----- -0.145 ----- -0.169 -0.116 ----- RESID 49 (G): 1.296 ----- ----- 1.356 ----- 0.287 RESID 50 (L): 3.150 -0.306 ----- 2.177 -0.972 0.457 RESID 51 (L): -7.634 0.092 ----- -0.794 0.632 -0.090 RESID 52 (E): 0.398 -0.156 ----- 1.636 1.603 -1.108 RESID 53 (T): 11.261 -0.048 ----- -1.643 1.255 -0.233 RESID 54 (S): -2.569 -0.187 ----- 0.908 -0.142 0.429 RESID 55 (E): 0.091 -0.248 ----- 0.756 -0.463 0.423 RESID 56 (G): 2.758 ----- ----- 0.475 ----- 0.279 RESID 57 (C): -1.466 -0.036 ----- 0.895 20.308 0.240 RESID 58 (R): -0.620 -0.087 ----- -0.084 -0.427 0.895 RESID 59 (Q): 1.470 -0.050 ----- 0.861 -0.269 0.348 RESID 60 (I): 0.626 -0.081 ----- 0.292 -0.079 0.373 RESID 61 (L): -1.258 -0.170 ----- 0.910 -0.704 -0.239 RESID 62 (G): -2.913 ----- ----- 0.050 ----- -0.522 RESID 63 (Q): 1.358 -0.141 ----- 0.570 0.276 0.187 RESID 64 (L): -3.236 0.240 ----- -0.679 2.428 0.967 RESID 65 (Q): -1.019 -0.106 ----- 0.616 -1.022 -0.434 RESID 66 (P): ----- 0.068 ----- 1.118 -0.128 ----- RESID 67 (S): -1.479 0.154 ----- -0.395 0.800 0.368 RESID 68 (L): -0.474 0.008 ----- -0.019 0.482 -0.412 RESID 69 (Q): -2.952 -0.001 ----- 0.151 -0.593 -0.273 RESID 70 (T): -1.487 -0.158 ----- 0.334 0.098 -0.106 RESID 71 (G): -0.961 ----- ----- 1.081 ----- 0.177 RESID 72 (S): -0.624 -0.110 ----- 0.428 -0.459 0.057 RESID 73 (E): 3.326 0.106 ----- -0.752 -0.249 0.198 RESID 74 (E): 0.881 -0.055 ----- 0.996 -0.299 0.863 RESID 75 (L): 0.846 0.100 ----- -0.334 -0.749 0.106 RESID 76 (R): 0.085 -0.054 ----- -0.438 -0.989 -0.556 RESID 77 (S): -1.777 0.063 ----- -0.022 -0.044 0.214 RESID 78 (L): 2.632 0.149 ----- 0.705 0.737 0.052 RESID 79 (Y): 0.622 -0.426 ----- 1.031 0.880 0.493 RESID 80 (N): -0.518 -0.205 ----- -0.657 -0.513 0.910 RESID 81 (T): -2.065 -0.205 ----- 0.682 0.301 -0.140 RESID 82 (I): 0.170 -0.123 ----- -0.879 -0.687 -0.700 RESID 83 (A): 1.857 -0.032 ----- 0.585 -0.143 1.408 RESID 84 (V): -1.063 -0.278 ----- 1.041 0.138 0.164 RESID 85 (L): 1.103 -0.209 ----- -0.112 0.211 0.069 RESID 86 (Y): -1.313 -0.091 ----- 1.235 0.160 0.589 RESID 87 (C): -0.467 -0.067 ----- 2.340 20.694 -1.160 RESID 88 (V): -0.067 0.143 ----- -0.039 0.070 1.173 RESID 89 (H): 3.275 0.393 ----- 0.298 -0.095 1.480 RESID 90 (Q): -0.924 0.098 ----- 0.992 2.739 0.540 RESID 91 (R): 0.248 0.128 ----- 0.085 -0.961 0.272 RESID 92 (I): 0.332 -0.124 ----- -0.278 0.087 0.289 RESID 93 (D): 2.312 -0.310 ----- 1.788 -1.270 0.122 RESID 94 (V): -3.910 0.120 ----- -0.254 0.714 -0.389 RESID 95 (K): -1.873 0.142 ----- -1.170 0.778 0.597 RESID 96 (D): -0.852 0.260 ----- 0.281 1.432 -0.211 RESID 97 (T): -5.020 -0.370 ----- 0.192 1.437 -1.017 RESID 98 (K): -2.341 0.037 ----- -0.575 -0.166 -0.413 RESID 99 (E): 0.614 0.058 ----- 0.656 0.729 -0.338 RESID 100 (A): -2.389 0.196 ----- 0.618 1.081 -0.114 RESID 101 (L): -0.129 0.022 ----- 0.353 -0.413 0.541 RESID 102 (D): 0.040 -0.061 ----- -0.350 -1.008 0.587 RESID 103 (K): 1.488 0.051 ----- -1.089 -0.894 0.336 RESID 104 (I): 0.459 -0.018 ----- -0.491 -0.547 0.683 RESID 105 (E): 0.331 0.152 ----- -0.408 3.241 -0.135 RESID 106 (E): 0.049 0.086 ----- -0.300 -0.087 -0.135 RESID 107 (E): -0.358 0.049 ----- 0.186 0.262 0.238 RESID 108 (Q): -0.072 0.050 ----- -0.467 -0.045 0.496 RESID 109 (N): -1.030 0.171 ----- -1.445 -0.015 0.198 RESID 110 (K): 1.772 0.241 ----- -1.112 0.457 -0.318 RESID 111 (S): -0.273 0.065 ----- -1.353 0.317 0.411 RESID 112 (K): 0.040 0.221 ----- -2.000 0.302 0.327 RESID 113 (K): 2.072 -0.083 ----- 0.171 0.584 0.074 RESID 114 (K): 4.023 0.090 ----- -0.644 0.311 0.625 RESID 115 (A): 3.532 -0.290 ----- 1.325 0.198 0.876 RESID 116 (Q): 1.276 -0.088 ----- -0.041 ----- 0.482 RESID 117 (Q): 1.260 0.048 ----- -1.031 1.340 0.072 RESID 118 (A): 2.924 -0.039 ----- -0.800 0.341 0.169 RESID 119 (A): 3.468 -0.041 ----- 0.856 2.067 -0.050 RESID 120 (A): -3.143 0.035 ----- -0.951 -0.122 0.361 RESID 121 (D): -0.693 0.282 ----- -2.014 0.051 -0.334 RESID 122 (T): 0.503 -0.050 ----- 0.101 0.495 0.273 RESID 123 (G): -3.277 ----- ----- 0.775 ----- -0.100 RESID 124 (N): 0.940 -0.212 ----- 2.518 -1.767 -0.137 RESID 125 (N): 0.346 -0.025 ----- 0.153 -0.118 0.104 RESID 126 (S): -0.032 0.024 ----- 0.122 0.292 -0.181 RESID 127 (Q): -1.326 -0.158 ----- 0.663 -1.596 0.145 RESID 128 (V): -1.146 -0.411 ----- 0.886 0.035 -0.422 RESID 129 (S): -1.526 -0.284 ----- -0.388 -0.535 -0.061 RESID 130 (Q): -1.034 -0.033 ----- 0.201 -0.109 -0.107 RESID 131 (N): -1.486 -0.216 ----- 0.800 ----- -0.454 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 126 Average Difference: -0.092 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 138 Average Difference: 0.020 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 129 Average Difference: -0.162 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 2.867 ppm Count: 118 Average Difference: -0.475 +/- 2.840 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 126 Average Difference: -0.144 +/- 0.508 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 125.298 -1.456 RESID 3 (A): HA 4.328 4.328 4.300 0.028 RESID 3 (A): CA 52.537 52.537 52.064 0.473 RESID 3 (A): CB 17.251 17.251 19.408 -2.157 RESID 3 (A): H 8.183 8.183 8.266 -0.083 RESID 4 (R): N 120.165 120.165 116.961 3.204 RESID 4 (R): HA 4.256 4.256 4.054 0.202 RESID 4 (R): CA 55.965 55.965 56.419 -0.454 RESID 4 (R): CB 30.961 30.961 28.554 2.407 RESID 4 (R): H 8.429 8.429 8.309 0.120 RESID 5 (A): N 125.165 125.165 125.050 0.115 RESID 5 (A): HA 4.282 4.282 4.540 -0.258 RESID 5 (A): CA 52.371 52.371 51.447 0.924 RESID 5 (A): CB 19.672 19.672 18.647 1.025 RESID 5 (A): H 8.370 8.370 8.042 0.328 RESID 6 (S): N 114.540 114.540 118.064 -3.524 RESID 6 (S): HA 4.479 4.479 4.412 0.067 RESID 6 (S): CA 57.804 57.804 58.154 -0.350 RESID 6 (S): CB 64.034 64.034 64.183 -0.149 RESID 6 (S): H 8.134 8.134 8.206 -0.072 RESID 7 (V): N 121.415 121.415 122.550 -1.135 RESID 7 (V): HA 3.617 3.617 4.202 -0.585 RESID 7 (V): CA 65.711 65.711 62.620 3.091 RESID 7 (V): CB 31.936 31.936 32.220 -0.284 RESID 7 (V): H 8.119 8.119 8.134 -0.015 RESID 8 (L): N 115.478 115.478 120.007 -4.529 RESID 8 (L): HA 4.932 4.932 4.686 0.246 RESID 8 (L): CA 52.507 52.507 53.531 -1.024 RESID 8 (L): CB 44.303 44.303 42.785 1.518 RESID 8 (L): H 7.382 7.382 7.592 -0.210 RESID 9 (S): N 118.290 118.290 119.828 -1.538 RESID 9 (S): HA 4.606 4.606 4.486 0.120 RESID 9 (S): CA 57.197 57.197 57.879 -0.682 RESID 9 (S): CB 65.426 65.426 65.203 0.223 RESID 9 (S): H 9.166 9.166 8.872 0.294 RESID 10 (G): N 109.228 109.228 108.583 0.645 RESID 10 (G): CA 47.674 47.674 46.999 0.675 RESID 10 (G): H 8.959 8.959 8.650 0.309 RESID 11 (G): N 111.102 111.102 109.796 1.306 RESID 11 (G): CA 46.661 46.661 46.477 0.184 RESID 11 (G): H 8.782 8.782 7.811 0.971 RESID 12 (E): N 120.165 120.165 121.941 -1.776 RESID 12 (E): HA 3.950 3.950 4.066 -0.116 RESID 12 (E): CA 59.096 59.096 58.513 0.584 RESID 12 (E): CB 31.290 31.290 29.458 1.832 RESID 12 (E): H 7.751 7.751 7.594 0.157 RESID 13 (L): N 121.415 121.415 121.848 -0.433 RESID 13 (L): HA 4.108 4.108 4.072 0.036 RESID 13 (L): CA 58.062 58.062 58.244 -0.182 RESID 13 (L): CB 40.936 40.936 41.876 -0.940 RESID 13 (L): H 8.340 8.340 8.287 0.053 RESID 14 (D): N 116.415 116.415 119.629 -3.214 RESID 14 (D): HA 4.393 4.393 4.341 0.052 RESID 14 (D): CA 57.136 57.136 58.238 -1.102 RESID 14 (D): CB 41.086 41.086 40.522 0.564 RESID 14 (D): H 7.574 7.574 7.913 -0.339 RESID 15 (K): N 115.478 115.478 119.837 -4.359 RESID 15 (K): HA 4.046 4.046 4.139 -0.093 RESID 15 (K): CA 58.402 58.402 59.014 -0.612 RESID 15 (K): CB 32.359 32.359 32.142 0.217 RESID 15 (K): H 7.117 7.117 7.583 -0.466 RESID 16 (W): N 121.693 121.693 121.233 0.460 RESID 16 (W): HA 4.025 4.025 4.137 -0.112 RESID 16 (W): CA 60.286 60.286 60.724 -0.438 RESID 16 (W): CB 31.113 31.113 29.498 1.615 RESID 16 (W): H 8.646 8.646 8.319 0.327 RESID 17 (E): N 127.710 127.710 116.344 11.366 RESID 17 (E): HA 4.691 4.691 4.368 0.323 RESID 17 (E): CA 56.769 56.769 58.769 -2.000 RESID 17 (E): CB 29.745 29.745 29.465 0.280 RESID 17 (E): H 7.571 7.571 8.192 -0.621 RESID 18 (K): N 115.790 115.790 118.919 -3.129 RESID 18 (K): HA 4.497 4.497 4.419 0.078 RESID 18 (K): CA 55.569 55.569 57.793 -2.224 RESID 18 (K): CB 33.939 33.939 33.193 0.746 RESID 18 (K): H 7.456 7.456 7.294 0.162 RESID 19 (I): N 124.228 124.228 120.409 3.819 RESID 19 (I): HA 3.557 3.557 3.980 -0.423 RESID 19 (I): CA 63.120 63.120 63.618 -0.498 RESID 19 (I): CB 38.182 38.182 37.712 0.470 RESID 19 (I): H 7.633 7.633 8.073 -0.440 RESID 20 (R): N 125.790 125.790 123.648 2.142 RESID 20 (R): HA 4.428 4.428 4.490 -0.062 RESID 20 (R): CA 56.495 56.495 54.577 1.919 RESID 20 (R): CB 31.537 31.537 31.813 -0.276 RESID 20 (R): H 8.031 8.031 8.657 -0.626 RESID 21 (L): N 120.165 120.165 120.684 -0.519 RESID 21 (L): HA 3.446 3.446 3.855 -0.409 RESID 21 (L): CA 58.235 58.235 57.602 0.633 RESID 21 (L): CB 41.535 41.535 42.056 -0.520 RESID 21 (L): H 7.810 7.810 7.970 -0.160 RESID 22 (R): N 119.540 119.540 115.192 4.348 RESID 22 (R): HA 4.845 4.845 4.631 0.214 RESID 22 (R): CA 52.844 52.844 53.628 -0.784 RESID 22 (R): CB 31.617 31.617 31.308 0.309 RESID 22 (R): H 8.974 8.974 7.692 1.282 RESID 23 (P): HA 4.360 4.360 4.559 -0.199 RESID 23 (P): CA 63.436 63.436 64.170 -0.734 RESID 23 (P): CB 31.565 31.565 32.270 -0.705 RESID 24 (G): N 112.665 112.665 107.991 4.674 RESID 24 (G): CA 45.805 45.805 44.652 1.153 RESID 24 (G): H 9.138 9.138 8.293 0.845 RESID 25 (G): N 107.978 107.978 108.186 -0.208 RESID 25 (G): CA 44.572 44.572 44.586 -0.014 RESID 25 (G): H 8.134 8.134 7.390 0.744 RESID 26 (K): N 117.665 117.665 119.403 -1.738 RESID 26 (K): HA 4.264 4.264 4.512 -0.248 RESID 26 (K): CA 56.853 56.853 56.361 0.492 RESID 26 (K): CB 34.056 34.056 32.365 1.691 RESID 26 (K): H 8.665 8.665 8.326 0.339 RESID 27 (K): N 117.925 117.925 119.475 -1.550 RESID 27 (K): HA 4.311 4.311 4.533 -0.222 RESID 27 (K): CA 57.211 57.211 55.439 1.772 RESID 27 (K): CB 33.878 33.878 35.431 -1.553 RESID 27 (K): H 7.817 7.817 7.676 0.141 RESID 28 (Q): N 122.978 122.978 119.837 3.141 RESID 28 (Q): HA 4.816 4.816 4.325 0.491 RESID 28 (Q): CA 54.473 54.473 54.766 -0.293 RESID 28 (Q): CB 34.054 34.054 30.263 3.791 RESID 28 (Q): H 8.458 8.458 8.326 0.132 RESID 29 (Y): N 119.540 119.540 119.390 0.150 RESID 29 (Y): HA 3.732 3.732 4.494 -0.762 RESID 29 (Y): CA 61.010 61.010 58.833 2.177 RESID 29 (Y): CB 37.216 37.216 39.424 -2.208 RESID 29 (Y): H 7.824 7.824 8.499 -0.675 RESID 30 (K): N 117.978 117.978 120.147 -2.169 RESID 30 (K): HA 5.216 5.216 4.885 0.331 RESID 30 (K): CA 54.065 54.065 54.731 -0.666 RESID 30 (K): CB 38.588 38.588 36.356 2.232 RESID 30 (K): H 10.610 10.610 9.264 1.347 RESID 31 (L): N 128.602 128.602 123.810 4.792 RESID 31 (L): HA 4.181 4.181 4.161 0.020 RESID 31 (L): CA 59.234 59.234 58.204 1.030 RESID 31 (L): CB 41.002 41.002 41.211 -0.208 RESID 31 (L): H 9.991 9.991 9.148 0.843 RESID 32 (K): N 115.165 115.165 119.422 -4.257 RESID 32 (K): HA 4.145 4.145 3.978 0.167 RESID 32 (K): CA 59.097 59.097 58.865 0.232 RESID 32 (K): CB 31.559 31.559 31.852 -0.293 RESID 32 (K): H 8.399 8.399 8.702 -0.303 RESID 33 (H): N 119.540 119.540 116.806 2.734 RESID 33 (H): HA 4.604 4.604 4.686 -0.082 RESID 33 (H): CA 62.891 62.891 59.679 3.212 RESID 33 (H): CB 32.784 32.784 30.542 2.242 RESID 33 (H): H 8.193 8.193 7.979 0.214 RESID 34 (I): N 119.540 119.540 121.114 -1.574 RESID 34 (I): HA 3.794 3.794 3.923 -0.129 RESID 34 (I): CA 63.848 63.848 64.916 -1.068 RESID 34 (I): CB 36.979 36.979 37.679 -0.700 RESID 34 (I): H 7.898 7.898 7.502 0.396 RESID 35 (V): N 122.040 122.040 119.060 2.980 RESID 35 (V): HA 3.612 3.612 3.777 -0.165 RESID 35 (V): CA 66.746 66.746 66.662 0.084 RESID 35 (V): CB 32.142 32.142 31.253 0.889 RESID 35 (V): H 7.706 7.706 8.627 -0.921 RESID 36 (W): N 119.986 119.986 122.527 -2.541 RESID 36 (W): HA 4.233 4.233 4.208 0.025 RESID 36 (W): CA 62.110 62.110 61.969 0.141 RESID 36 (W): CB 28.412 28.412 29.219 -0.807 RESID 36 (W): H 8.452 8.452 7.794 0.658 RESID 37 (A): N 120.478 120.478 119.747 0.731 RESID 37 (A): HA 3.390 3.390 3.557 -0.167 RESID 37 (A): CA 55.113 55.113 54.960 0.153 RESID 37 (A): CB 17.430 17.430 18.241 -0.811 RESID 37 (A): H 8.311 8.311 7.975 0.336 RESID 38 (S): N 111.415 111.415 114.900 -3.485 RESID 38 (S): HA 3.906 3.906 4.014 -0.108 RESID 38 (S): CA 62.801 62.801 61.750 1.051 RESID 38 (S): CB 62.829 62.829 62.939 -0.110 RESID 38 (S): H 8.259 8.259 7.763 0.496 RESID 39 (R): N 119.852 119.852 119.661 0.191 RESID 39 (R): HA 4.146 4.146 4.004 0.142 RESID 39 (R): CA 58.410 58.410 58.675 -0.265 RESID 39 (R): CB 30.008 30.008 30.273 -0.266 RESID 39 (R): H 7.559 7.559 7.721 -0.162 RESID 40 (E): N 121.102 121.102 119.002 2.100 RESID 40 (E): HA 3.787 3.787 3.873 -0.086 RESID 40 (E): CA 58.281 58.281 58.239 0.042 RESID 40 (E): CB 29.674 29.674 29.275 0.399 RESID 40 (E): H 8.222 8.222 7.463 0.759 RESID 41 (L): N 117.040 117.040 121.042 -4.002 RESID 41 (L): HA 3.953 3.953 4.111 -0.158 RESID 41 (L): CA 58.323 58.323 58.263 0.060 RESID 41 (L): CB 40.180 40.180 41.913 -1.733 RESID 41 (L): H 8.016 8.016 8.303 -0.287 RESID 42 (E): N 117.352 117.352 118.066 -0.714 RESID 42 (E): HA 4.127 4.127 4.120 0.007 RESID 42 (E): CA 59.571 59.571 59.426 0.145 RESID 42 (E): CB 29.665 29.665 29.047 0.619 RESID 42 (E): H 7.559 7.559 7.598 -0.039 RESID 43 (R): N 119.540 119.540 118.109 1.431 RESID 43 (R): HA 4.042 4.042 4.007 0.035 RESID 43 (R): CA 58.490 58.490 58.096 0.394 RESID 43 (R): CB 29.665 29.665 29.964 -0.299 RESID 43 (R): H 7.647 7.647 7.514 0.133 RESID 44 (F): N 117.665 117.665 117.882 -0.217 RESID 44 (F): HA 4.614 4.614 4.649 -0.035 RESID 44 (F): CA 57.358 57.358 56.480 0.878 RESID 44 (F): CB 39.166 39.166 37.894 1.272 RESID 44 (F): H 7.529 7.529 7.500 0.029 RESID 45 (A): N 118.915 118.915 119.430 -0.515 RESID 45 (A): HA 4.015 4.015 3.949 0.066 RESID 45 (A): CA 53.414 53.414 53.192 0.222 RESID 45 (A): CB 16.279 16.279 17.117 -0.838 RESID 45 (A): H 7.928 7.928 7.684 0.244 RESID 46 (V): N 119.540 119.540 119.347 0.193 RESID 46 (V): HA 4.095 4.095 4.237 -0.142 RESID 46 (V): CA 60.821 60.821 60.000 0.821 RESID 46 (V): CB 33.366 33.366 33.530 -0.164 RESID 46 (V): H 7.765 7.765 7.779 -0.014 RESID 47 (N): N 125.790 125.790 126.157 -0.367 RESID 47 (N): HA 4.646 4.646 4.845 -0.199 RESID 47 (N): CA 50.997 50.997 51.386 -0.389 RESID 47 (N): CB 39.086 39.086 38.099 0.987 RESID 47 (N): H 8.399 8.399 8.799 -0.400 RESID 48 (P): HA 4.222 4.222 4.394 -0.172 RESID 48 (P): CA 64.314 64.314 64.305 0.009 RESID 48 (P): CB 31.740 31.740 31.912 -0.172 RESID 49 (G): N 108.290 108.290 107.178 1.112 RESID 49 (G): CA 46.530 46.530 44.992 1.538 RESID 49 (G): H 8.620 8.620 8.138 0.482 RESID 50 (L): N 121.728 121.728 118.969 2.759 RESID 50 (L): HA 4.146 4.146 4.458 -0.312 RESID 50 (L): CA 57.241 57.241 54.857 2.384 RESID 50 (L): CB 41.563 41.563 42.670 -1.107 RESID 50 (L): H 7.765 7.765 7.312 0.453 RESID 51 (L): N 112.040 112.040 119.871 -7.831 RESID 51 (L): HA 4.238 4.238 4.140 0.098 RESID 51 (L): CA 56.507 56.507 57.402 -0.895 RESID 51 (L): CB 42.490 42.490 41.836 0.654 RESID 51 (L): H 7.412 7.412 7.526 -0.114 RESID 52 (E): N 114.540 114.540 114.172 0.368 RESID 52 (E): HA 4.055 4.055 4.223 -0.168 RESID 52 (E): CA 58.384 58.384 56.917 1.467 RESID 52 (E): CB 31.058 31.058 29.281 1.777 RESID 52 (E): H 7.500 7.500 8.633 -1.133 RESID 53 (T): N 122.978 122.978 111.469 11.509 RESID 53 (T): HA 4.402 4.402 4.394 0.008 RESID 53 (T): CA 58.306 58.306 59.855 -1.548 RESID 53 (T): CB 73.222 73.222 71.925 1.297 RESID 53 (T): H 7.235 7.235 7.452 -0.217 RESID 54 (S): N 119.228 119.228 121.250 -2.022 RESID 54 (S): HA 4.043 4.043 4.144 -0.101 RESID 54 (S): CA 62.657 62.657 61.931 0.726 RESID 54 (S): CB 62.562 62.562 62.897 -0.335 RESID 54 (S): H 9.313 9.313 8.852 0.461 RESID 55 (E): N 121.233 121.233 120.789 0.444 RESID 55 (E): HA 4.069 4.069 4.297 -0.228 RESID 55 (E): CA 59.675 59.675 58.300 1.375 RESID 55 (E): CB 28.999 28.999 29.598 -0.599 RESID 55 (E): H 8.975 8.975 8.591 0.384 RESID 56 (G): N 110.790 110.790 108.104 2.686 RESID 56 (G): CA 47.866 47.866 47.246 0.620 RESID 56 (G): H 8.517 8.517 8.212 0.305 RESID 57 (C): N 118.602 118.602 118.902 -0.300 RESID 57 (C): HA 4.020 4.020 4.270 -0.250 RESID 57 (C): CA 64.602 64.602 63.533 1.069 RESID 57 (C): CB 47.795 47.795 27.932 19.863 RESID 57 (C): H 8.122 8.122 7.850 0.272 RESID 58 (R): N 119.540 119.540 120.653 -1.113 RESID 58 (R): HA 3.550 3.550 3.736 -0.186 RESID 58 (R): CA 59.707 59.707 59.747 -0.040 RESID 58 (R): CB 29.449 29.449 29.774 -0.325 RESID 58 (R): H 8.488 8.488 7.695 0.793 RESID 59 (Q): N 119.852 119.852 117.264 2.588 RESID 59 (Q): HA 4.052 4.052 4.133 -0.081 RESID 59 (Q): CA 59.400 59.400 58.859 0.541 RESID 59 (Q): CB 28.234 28.234 28.449 -0.215 RESID 59 (Q): H 8.016 8.016 7.835 0.181 RESID 60 (I): N 120.790 120.790 119.709 1.081 RESID 60 (I): HA 3.611 3.611 3.745 -0.134 RESID 60 (I): CA 65.590 65.590 64.549 1.041 RESID 60 (I): CB 37.850 37.850 38.144 -0.294 RESID 60 (I): H 8.163 8.163 7.568 0.595 RESID 61 (L): N 118.915 118.915 120.932 -2.017 RESID 61 (L): HA 3.895 3.895 4.030 -0.135 RESID 61 (L): CA 58.654 58.654 58.119 0.535 RESID 61 (L): CB 40.776 40.776 41.524 -0.748 RESID 61 (L): H 8.370 8.370 8.649 -0.279 RESID 62 (G): N 104.332 104.332 107.418 -3.086 RESID 62 (G): CA 47.184 47.184 47.267 -0.084 RESID 62 (G): H 7.883 7.883 8.449 -0.566 RESID 63 (Q): N 119.852 119.852 119.045 0.807 RESID 63 (Q): HA 4.152 4.152 4.275 -0.123 RESID 63 (Q): CA 57.994 57.994 57.772 0.222 RESID 63 (Q): CB 29.199 29.199 28.991 0.207 RESID 63 (Q): H 7.795 7.795 7.637 0.158 RESID 64 (L): N 117.040 117.040 121.092 -4.052 RESID 64 (L): HA 4.281 4.281 3.962 0.319 RESID 64 (L): CA 56.101 56.101 57.306 -1.205 RESID 64 (L): CB 44.243 44.243 41.746 2.497 RESID 64 (L): H 8.252 8.252 7.538 0.714 RESID 65 (Q): N 118.915 118.915 119.709 -0.794 RESID 65 (Q): HA 3.779 3.779 3.955 -0.176 RESID 65 (Q): CA 61.547 61.547 60.474 1.073 RESID 65 (Q): CB 25.864 25.864 26.443 -0.579 RESID 65 (Q): H 8.104 8.104 8.558 -0.454 RESID 66 (P): HA 4.383 4.383 4.363 0.020 RESID 66 (P): CA 65.917 65.917 64.820 1.097 RESID 66 (P): CB 31.099 31.099 31.269 -0.170 RESID 67 (S): N 111.415 111.415 113.746 -2.331 RESID 67 (S): HA 4.493 4.493 4.324 0.169 RESID 67 (S): CA 59.696 59.696 60.826 -1.130 RESID 67 (S): CB 64.031 64.031 63.345 0.686 RESID 67 (S): H 7.824 7.824 7.383 0.441 RESID 68 (L): N 121.102 121.102 121.655 -0.553 RESID 68 (L): HA 3.816 3.816 3.834 -0.018 RESID 68 (L): CA 57.948 57.948 57.805 0.143 RESID 68 (L): CB 41.769 41.769 41.259 0.510 RESID 68 (L): H 7.647 7.647 8.074 -0.427 RESID 69 (Q): N 116.415 116.415 119.566 -3.151 RESID 69 (Q): HA 4.069 4.069 4.072 -0.003 RESID 69 (Q): CA 58.470 58.470 58.444 0.027 RESID 69 (Q): CB 28.428 28.428 28.985 -0.557 RESID 69 (Q): H 8.060 8.060 8.230 -0.170 RESID 70 (T): N 106.728 106.728 108.677 -1.949 RESID 70 (T): HA 4.481 4.481 4.592 -0.111 RESID 70 (T): CA 61.291 61.291 60.664 0.627 RESID 70 (T): CB 69.415 69.415 69.282 0.133 RESID 70 (T): H 7.515 7.515 7.646 -0.131 RESID 71 (G): N 109.540 109.540 109.644 -0.104 RESID 71 (G): CA 45.553 45.553 44.164 1.389 RESID 71 (G): H 7.692 7.692 7.487 0.205 RESID 72 (S): N 114.540 114.540 116.350 -1.810 RESID 72 (S): HA 4.625 4.625 4.601 0.024 RESID 72 (S): CA 57.319 57.319 56.958 0.361 RESID 72 (S): CB 64.599 64.599 64.959 -0.360 RESID 72 (S): H 8.045 8.045 8.054 -0.009 RESID 73 (E): N 124.228 124.228 120.428 3.800 RESID 73 (E): HA 4.087 4.087 4.042 0.045 RESID 73 (E): CA 59.380 59.380 59.992 -0.612 RESID 73 (E): CB 29.302 29.302 29.552 -0.250 RESID 73 (E): H 9.092 9.092 8.884 0.208 RESID 74 (E): N 120.165 120.165 118.242 1.923 RESID 74 (E): HA 4.289 4.289 4.401 -0.112 RESID 74 (E): CA 60.228 60.228 59.097 1.131 RESID 74 (E): CB 29.462 29.462 29.708 -0.246 RESID 74 (E): H 8.665 8.665 7.911 0.754 RESID 75 (L): N 121.415 121.415 120.327 1.088 RESID 75 (L): HA 4.161 4.161 4.229 -0.068 RESID 75 (L): CA 57.953 57.953 57.229 0.724 RESID 75 (L): CB 41.268 41.268 42.158 -0.890 RESID 75 (L): H 7.765 7.765 7.754 0.011 RESID 76 (R): N 119.228 119.228 120.056 -0.828 RESID 76 (R): HA 3.933 3.933 4.136 -0.203 RESID 76 (R): CA 59.682 59.682 59.081 0.601 RESID 76 (R): CB 29.197 29.197 30.034 -0.837 RESID 76 (R): H 7.868 7.868 8.140 -0.272 RESID 77 (S): N 114.228 114.228 116.666 -2.438 RESID 77 (S): HA 4.263 4.263 4.222 0.041 RESID 77 (S): CA 62.668 62.668 62.564 0.104 RESID 77 (S): CB 62.849 62.849 63.138 -0.289 RESID 77 (S): H 8.576 8.576 8.540 0.036 RESID 78 (L): N 125.790 125.790 122.848 2.942 RESID 78 (L): HA 4.421 4.421 4.332 0.089 RESID 78 (L): CA 58.962 58.962 57.851 1.111 RESID 78 (L): CB 42.043 42.043 41.274 0.769 RESID 78 (L): H 8.458 8.458 7.781 0.677 RESID 79 (Y): N 119.852 119.852 119.304 0.548 RESID 79 (Y): HA 3.661 3.661 4.010 -0.349 RESID 79 (Y): CA 62.802 62.802 62.065 0.737 RESID 79 (Y): CB 39.194 39.194 38.195 0.999 RESID 79 (Y): H 8.694 8.694 7.990 0.704 RESID 80 (N): N 117.040 117.040 117.854 -0.814 RESID 80 (N): HA 4.284 4.284 4.480 -0.196 RESID 80 (N): CA 55.787 55.787 56.990 -1.203 RESID 80 (N): CB 37.839 37.839 38.497 -0.658 RESID 80 (N): H 8.871 8.871 7.953 0.918 RESID 81 (T): N 115.790 115.790 118.673 -2.883 RESID 81 (T): HA 3.945 3.945 4.206 -0.261 RESID 81 (T): CA 67.855 67.855 67.430 0.425 RESID 81 (T): CB 69.140 69.140 69.089 0.051 RESID 81 (T): H 8.119 8.119 8.256 -0.137 RESID 82 (I): N 121.102 121.102 121.126 -0.024 RESID 82 (I): HA 3.668 3.668 3.761 -0.093 RESID 82 (I): CA 64.520 64.520 65.704 -1.183 RESID 82 (I): CB 36.486 36.486 37.446 -0.960 RESID 82 (I): H 8.090 8.090 8.759 -0.669 RESID 83 (A): N 125.165 125.165 122.397 2.768 RESID 83 (A): HA 3.891 3.891 3.904 -0.013 RESID 83 (A): CA 55.855 55.855 55.181 0.674 RESID 83 (A): CB 17.848 17.848 17.987 -0.139 RESID 83 (A): H 8.782 8.782 7.473 1.309 RESID 84 (V): N 117.665 117.665 118.307 -0.642 RESID 84 (V): HA 3.328 3.328 3.707 -0.379 RESID 84 (V): CA 67.465 67.465 65.880 1.585 RESID 84 (V): CB 30.695 30.695 30.868 -0.173 RESID 84 (V): H 7.795 7.795 7.429 0.366 RESID 85 (L): N 122.040 122.040 121.776 0.264 RESID 85 (L): HA 3.815 3.815 3.963 -0.148 RESID 85 (L): CA 58.310 58.310 58.745 -0.435 RESID 85 (L): CB 42.148 42.148 41.936 0.212 RESID 85 (L): H 8.163 8.163 8.234 -0.071 RESID 86 (Y): N 118.915 118.915 119.676 -0.761 RESID 86 (Y): HA 3.912 3.912 4.071 -0.159 RESID 86 (Y): CA 62.818 62.818 61.629 1.189 RESID 86 (Y): CB 38.287 38.287 38.257 0.030 RESID 86 (Y): H 9.062 9.062 8.595 0.467 RESID 87 (C): N 116.102 116.102 116.512 -0.410 RESID 87 (C): HA 3.794 3.794 3.941 -0.147 RESID 87 (C): CA 65.966 65.966 63.655 2.311 RESID 87 (C): CB 46.557 46.557 26.072 20.485 RESID 87 (C): H 7.515 7.515 7.930 -0.415 RESID 88 (V): N 119.978 119.978 120.797 -0.819 RESID 88 (V): HA 3.878 3.878 3.631 0.247 RESID 88 (V): CA 66.446 66.446 66.449 -0.003 RESID 88 (V): CB 31.496 31.496 31.701 -0.205 RESID 88 (V): H 8.448 8.448 7.294 1.154 RESID 89 (H): N 118.915 118.915 113.842 5.073 RESID 89 (H): HA 4.875 4.875 4.415 0.460 RESID 89 (H): CA 57.120 57.120 56.870 0.250 RESID 89 (H): CB 29.083 29.083 29.021 0.062 RESID 89 (H): H 8.797 8.797 7.283 1.514 RESID 90 (Q): N 116.728 116.728 117.662 -0.934 RESID 90 (Q): HA 4.385 4.385 4.301 0.084 RESID 90 (Q): CA 55.289 55.289 54.917 0.372 RESID 90 (Q): CB 30.952 30.952 28.840 2.112 RESID 90 (Q): H 7.986 7.986 7.317 0.669 RESID 91 (R): N 115.165 115.165 115.034 0.131 RESID 91 (R): HA 4.013 4.013 3.841 0.172 RESID 91 (R): CA 57.183 57.183 57.475 -0.292 RESID 91 (R): CB 26.049 26.049 27.431 -1.382 RESID 91 (R): H 7.883 7.883 7.606 0.277 RESID 92 (I): N 120.087 120.087 120.473 -0.386 RESID 92 (I): HA 3.985 3.985 4.108 -0.123 RESID 92 (I): CA 60.656 60.656 60.881 -0.225 RESID 92 (I): CB 38.930 38.930 38.932 -0.002 RESID 92 (I): H 8.335 8.335 8.075 0.260 RESID 93 (D): N 129.228 129.228 127.278 1.950 RESID 93 (D): HA 4.485 4.485 4.973 -0.488 RESID 93 (D): CA 55.043 55.043 53.328 1.715 RESID 93 (D): CB 40.396 40.396 42.004 -1.608 RESID 93 (D): H 8.620 8.620 8.656 -0.036 RESID 94 (V): N 115.790 115.790 117.507 -1.717 RESID 94 (V): HA 4.633 4.633 4.648 -0.015 RESID 94 (V): CA 59.120 59.120 59.698 -0.578 RESID 94 (V): CB 35.512 35.512 34.933 0.579 RESID 94 (V): H 7.751 7.751 8.170 -0.419 RESID 95 (K): N 118.915 118.915 120.317 -1.402 RESID 95 (K): HA 4.393 4.393 4.242 0.151 RESID 95 (K): CA 56.671 56.671 59.283 -2.612 RESID 95 (K): CB 34.008 34.008 33.371 0.637 RESID 95 (K): H 9.239 9.239 8.790 0.449 RESID 96 (D): N 112.040 112.040 114.040 -2.000 RESID 96 (D): HA 5.562 5.562 5.444 0.118 RESID 96 (D): CA 52.829 52.829 52.290 0.539 RESID 96 (D): CB 44.604 44.604 42.811 1.793 RESID 96 (D): H 7.412 7.412 7.545 -0.133 RESID 97 (T): N 109.540 109.540 113.949 -4.409 RESID 97 (T): HA 3.661 3.661 4.066 -0.405 RESID 97 (T): CA 65.947 65.947 66.418 -0.471 RESID 97 (T): CB 70.285 70.285 69.111 1.174 RESID 97 (T): H 7.250 7.250 8.161 -0.911 RESID 98 (K): N 121.102 121.102 122.251 -1.149 RESID 98 (K): HA 3.945 3.945 3.955 -0.010 RESID 98 (K): CA 59.628 59.628 59.707 -0.079 RESID 98 (K): CB 31.927 31.927 32.093 -0.166 RESID 98 (K): H 7.868 7.868 8.425 -0.557 RESID 99 (E): N 119.228 119.228 118.834 0.394 RESID 99 (E): HA 4.077 4.077 4.145 -0.068 RESID 99 (E): CA 59.795 59.795 59.373 0.421 RESID 99 (E): CB 30.246 30.246 29.641 0.605 RESID 99 (E): H 8.384 8.384 8.516 -0.132 RESID 100 (A): N 118.915 118.915 122.931 -4.016 RESID 100 (A): HA 4.386 4.386 4.097 0.289 RESID 100 (A): CA 55.396 55.396 54.878 0.518 RESID 100 (A): CB 19.759 19.759 18.392 1.367 RESID 100 (A): H 7.382 7.382 7.456 -0.074 RESID 101 (L): N 117.978 117.978 118.002 -0.024 RESID 101 (L): HA 4.020 4.020 3.919 0.101 RESID 101 (L): CA 57.975 57.975 58.162 -0.187 RESID 101 (L): CB 41.493 41.493 41.715 -0.222 RESID 101 (L): H 8.119 8.119 7.916 0.203 RESID 102 (D): N 120.478 120.478 118.883 1.595 RESID 102 (D): HA 4.367 4.367 4.436 -0.069 RESID 102 (D): CA 57.352 57.352 57.740 -0.388 RESID 102 (D): CB 39.722 39.722 40.149 -0.427 RESID 102 (D): H 8.679 8.679 7.907 0.772 RESID 103 (K): N 120.165 120.165 120.448 -0.283 RESID 103 (K): HA 4.164 4.164 4.170 -0.006 RESID 103 (K): CA 58.364 58.364 59.351 -0.987 RESID 103 (K): CB 31.532 31.532 32.606 -1.074 RESID 103 (K): H 8.207 8.207 7.533 0.674 RESID 104 (I): N 119.852 119.852 119.488 0.364 RESID 104 (I): HA 3.810 3.810 3.818 -0.008 RESID 104 (I): CA 64.608 64.608 65.048 -0.440 RESID 104 (I): CB 37.434 37.434 38.122 -0.688 RESID 104 (I): H 8.163 8.163 7.709 0.454 RESID 105 (E): N 121.415 121.415 120.097 1.318 RESID 105 (E): HA 4.035 4.035 4.001 0.034 RESID 105 (E): CA 59.634 59.634 59.489 0.145 RESID 105 (E): CB 32.756 32.756 29.755 3.001 RESID 105 (E): H 8.001 8.001 8.341 -0.340 RESID 106 (E): N 119.228 119.228 119.635 -0.407 RESID 106 (E): HA 4.090 4.090 4.129 -0.039 RESID 106 (E): CA 59.267 59.267 59.074 0.193 RESID 106 (E): CB 29.597 29.597 29.695 -0.098 RESID 106 (E): H 8.031 8.031 7.782 0.249 RESID 107 (E): N 118.915 118.915 119.115 -0.200 RESID 107 (E): HA 4.073 4.073 4.130 -0.057 RESID 107 (E): CA 59.341 59.341 59.072 0.269 RESID 107 (E): CB 29.870 29.870 29.735 0.135 RESID 107 (E): H 8.016 8.016 7.666 0.350 RESID 108 (Q): N 118.290 118.290 117.043 1.247 RESID 108 (Q): HA 4.147 4.147 4.277 -0.130 RESID 108 (Q): CA 58.407 58.407 57.791 0.616 RESID 108 (Q): CB 28.845 28.845 29.153 -0.308 RESID 108 (Q): H 8.252 8.252 7.650 0.602 RESID 109 (N): N 118.290 118.290 119.635 -1.345 RESID 109 (N): HA 4.617 4.617 4.468 0.149 RESID 109 (N): CA 54.882 54.882 56.088 -1.206 RESID 109 (N): CB 38.525 38.525 38.200 0.325 RESID 109 (N): H 8.252 8.252 7.966 0.286 RESID 110 (K): N 120.478 120.478 119.200 1.278 RESID 110 (K): HA 4.230 4.230 4.178 0.052 RESID 110 (K): CA 58.311 58.311 58.790 -0.479 RESID 110 (K): CB 32.691 32.691 32.655 0.036 RESID 110 (K): H 8.031 8.031 7.452 0.579 RESID 111 (S): N 114.540 114.540 114.221 0.319 RESID 111 (S): HA 4.368 4.368 4.368 0.000 RESID 111 (S): CA 59.764 59.764 60.608 -0.845 RESID 111 (S): CB 63.442 63.442 62.846 0.596 RESID 111 (S): H 8.031 8.031 7.392 0.639 RESID 112 (K): N 122.040 122.040 122.438 -0.398 RESID 112 (K): HA 4.245 4.245 4.098 0.147 RESID 112 (K): CA 57.329 57.329 58.904 -1.575 RESID 112 (K): CB 32.775 32.775 31.927 0.848 RESID 112 (K): H 7.957 7.957 7.955 0.002 RESID 113 (K): N 120.790 120.790 116.976 3.814 RESID 113 (K): HA 4.150 4.150 4.102 0.048 RESID 113 (K): CA 59.134 59.134 59.037 0.097 RESID 113 (K): CB 32.766 32.766 32.421 0.345 RESID 113 (K): H 8.016 8.016 7.850 0.166 RESID 114 (K): N 121.728 121.728 117.913 3.815 RESID 114 (K): HA 4.263 4.263 4.339 -0.076 RESID 114 (K): CA 57.185 57.185 55.693 1.492 RESID 114 (K): CB 32.857 32.857 32.879 -0.022 RESID 114 (K): H 8.119 8.119 7.544 0.575 RESID 115 (A): N 124.228 124.228 121.938 2.290 RESID 115 (A): HA 4.268 4.268 4.554 -0.286 RESID 115 (A): CA 53.035 53.035 52.855 0.180 RESID 115 (A): CB 19.038 19.038 19.102 -0.064 RESID 115 (A): H 8.178 8.178 7.788 0.390 RESID 116 (Q): N 119.228 119.228 117.855 1.373 RESID 116 (Q): HA 4.248 4.248 4.414 -0.166 RESID 116 (Q): CA 56.549 56.549 55.740 0.809 RESID 116 (Q): H 8.237 8.237 8.444 -0.207 RESID 117 (Q): N 120.478 120.478 120.545 -0.067 RESID 117 (Q): HA 4.269 4.269 4.424 -0.155 RESID 117 (Q): CA 56.324 56.324 55.653 0.671 RESID 117 (Q): CB 29.606 29.606 28.480 1.126 RESID 117 (Q): H 8.266 8.266 8.132 0.134 RESID 118 (A): N 124.852 124.852 120.980 3.872 RESID 118 (A): HA 4.276 4.276 4.538 -0.262 RESID 118 (A): CA 52.837 52.837 52.291 0.546 RESID 118 (A): CB 19.062 19.062 18.904 0.158 RESID 118 (A): H 8.266 8.266 7.947 0.319 RESID 119 (A): N 122.978 122.978 120.831 2.147 RESID 119 (A): HA 4.294 4.294 4.519 -0.225 RESID 119 (A): CA 52.637 52.637 52.503 0.134 RESID 119 (A): CB 19.201 19.201 19.928 -0.727 RESID 119 (A): H 8.163 8.163 8.085 0.078 RESID 120 (A): N 122.665 122.665 121.368 1.297 RESID 120 (A): HA 4.277 4.277 4.463 -0.186 RESID 120 (A): CA 52.736 52.736 52.041 0.695 RESID 120 (A): CB 19.167 19.167 19.743 -0.576 RESID 120 (A): H 8.163 8.163 7.917 0.246 RESID 121 (D): N 119.228 119.228 118.790 0.438 RESID 121 (D): HA 4.682 4.682 4.688 -0.006 RESID 121 (D): CA 54.264 54.264 54.410 -0.146 RESID 121 (D): CB 41.128 41.128 41.071 0.057 RESID 121 (D): H 8.252 8.252 8.360 -0.108 RESID 122 (T): N 113.602 113.602 114.608 -1.006 RESID 122 (T): HA 4.358 4.358 4.334 0.024 RESID 122 (T): CA 61.971 61.971 61.110 0.861 RESID 122 (T): CB 69.586 69.586 69.437 0.149 RESID 122 (T): H 8.075 8.075 7.788 0.287 RESID 123 (G): N 110.478 110.478 108.448 2.030 RESID 123 (G): CA 45.603 45.603 44.889 0.715 RESID 123 (G): H 8.414 8.414 8.426 -0.012 RESID 124 (N): N 118.602 118.602 120.062 -1.460 RESID 124 (N): HA 4.608 4.608 4.629 -0.021 RESID 124 (N): CA 54.733 54.733 52.268 2.465 RESID 124 (N): CB 38.538 38.538 40.438 -1.900 RESID 124 (N): H 8.266 8.266 8.511 -0.245 RESID 125 (N): N 119.228 119.228 119.524 -0.296 RESID 125 (N): HA 4.724 4.724 4.832 -0.108 RESID 125 (N): CA 53.453 53.453 53.286 0.167 RESID 125 (N): CB 38.813 38.813 39.136 -0.323 RESID 125 (N): H 8.443 8.443 8.396 0.047 RESID 126 (S): N 115.790 115.790 114.439 1.351 RESID 126 (S): HA 4.388 4.388 4.836 -0.448 RESID 126 (S): CA 58.851 58.851 57.516 1.335 RESID 126 (S): CB 63.926 63.926 65.052 -1.126 RESID 126 (S): H 8.266 8.266 8.769 -0.503 RESID 127 (Q): N 121.728 121.728 120.142 1.586 RESID 127 (Q): HA 4.323 4.323 4.710 -0.387 RESID 127 (Q): CA 56.223 56.223 54.726 1.497 RESID 127 (Q): CB 29.168 29.168 30.735 -1.567 RESID 127 (Q): H 8.355 8.355 8.477 -0.122 RESID 128 (V): N 119.852 119.852 119.608 0.244 RESID 128 (V): HA 4.109 4.109 4.760 -0.651 RESID 128 (V): CA 62.665 62.665 60.873 1.792 RESID 128 (V): CB 32.769 32.769 33.879 -1.110 RESID 128 (V): H 7.986 7.986 9.025 -1.039 RESID 129 (S): N 117.978 117.978 116.464 1.514 RESID 129 (S): HA 4.136 4.136 5.007 -0.871 RESID 129 (S): CA 58.404 58.404 57.424 0.980 RESID 129 (S): CB 63.755 63.755 66.153 -2.397 RESID 129 (S): H 8.252 8.252 8.511 -0.259 RESID 130 (Q): N 121.728 121.728 120.638 1.090 RESID 130 (Q): HA 4.355 4.355 4.486 -0.131 RESID 130 (Q): CA 56.150 56.150 55.185 0.965 RESID 130 (Q): CB 29.373 29.373 30.142 -0.769 RESID 130 (Q): H 8.355 8.355 8.844 -0.489 RESID 131 (N): N 118.290 118.290 117.448 0.842 RESID 131 (N): HA 4.632 4.632 4.722 -0.090 RESID 131 (N): CA 53.568 53.568 53.303 0.265 RESID 131 (N): H 8.252 8.252 8.587 -0.335 N HA C CA CB H RESID 4 (R): 3.204 0.202 ----- -0.454 2.407 0.120 RESID 5 (A): 0.115 -0.258 ----- 0.924 1.025 0.328 RESID 6 (S): -3.524 0.067 ----- -0.350 -0.149 -0.072 RESID 7 (V): -1.135 -0.585 ----- 3.091 -0.284 -0.015 RESID 8 (L): -4.529 0.246 ----- -1.024 1.518 -0.210 RESID 9 (S): -1.538 0.120 ----- -0.682 0.223 0.294 RESID 10 (G): 0.645 ----- ----- 0.675 ----- 0.309 RESID 11 (G): 1.306 ----- ----- 0.184 ----- 0.971 RESID 12 (E): -1.776 -0.116 ----- 0.584 1.832 0.157 RESID 13 (L): -0.433 0.036 ----- -0.182 -0.940 0.053 RESID 14 (D): -3.214 0.052 ----- -1.102 0.564 -0.339 RESID 15 (K): -4.359 -0.093 ----- -0.612 0.217 -0.466 RESID 16 (W): 0.460 -0.112 ----- -0.438 1.615 0.327 RESID 17 (E): 11.366 0.323 ----- -2.000 0.280 -0.621 RESID 18 (K): -3.129 0.078 ----- -2.224 0.746 0.162 RESID 19 (I): 3.819 -0.423 ----- -0.498 0.470 -0.440 RESID 20 (R): 2.142 -0.062 ----- 1.919 -0.276 -0.626 RESID 21 (L): -0.519 -0.409 ----- 0.633 -0.520 -0.160 RESID 22 (R): 4.348 0.214 ----- -0.784 0.309 1.282 RESID 23 (P): ----- -0.199 ----- -0.734 -0.705 ----- RESID 24 (G): 4.674 ----- ----- 1.153 ----- 0.845 RESID 25 (G): -0.208 ----- ----- -0.014 ----- 0.744 RESID 26 (K): -1.738 -0.248 ----- 0.492 1.691 0.339 RESID 27 (K): -1.550 -0.222 ----- 1.772 -1.553 0.141 RESID 28 (Q): 3.141 0.491 ----- -0.293 3.791 0.132 RESID 29 (Y): 0.150 -0.762 ----- 2.177 -2.208 -0.675 RESID 30 (K): -2.169 0.331 ----- -0.666 2.232 1.347 RESID 31 (L): 4.792 0.020 ----- 1.030 -0.208 0.843 RESID 32 (K): -4.257 0.167 ----- 0.232 -0.293 -0.303 RESID 33 (H): 2.734 -0.082 ----- 3.212 2.242 0.214 RESID 34 (I): -1.574 -0.129 ----- -1.068 -0.700 0.396 RESID 35 (V): 2.980 -0.165 ----- 0.084 0.889 -0.921 RESID 36 (W): -2.541 0.025 ----- 0.141 -0.807 0.658 RESID 37 (A): 0.731 -0.167 ----- 0.153 -0.811 0.336 RESID 38 (S): -3.485 -0.108 ----- 1.051 -0.110 0.496 RESID 39 (R): 0.191 0.142 ----- -0.265 -0.266 -0.162 RESID 40 (E): 2.100 -0.086 ----- 0.042 0.399 0.759 RESID 41 (L): -4.002 -0.158 ----- 0.060 -1.733 -0.287 RESID 42 (E): -0.714 0.007 ----- 0.145 0.619 -0.039 RESID 43 (R): 1.431 0.035 ----- 0.394 -0.299 0.133 RESID 44 (F): -0.217 -0.035 ----- 0.878 1.272 0.029 RESID 45 (A): -0.515 0.066 ----- 0.222 -0.838 0.244 RESID 46 (V): 0.193 -0.142 ----- 0.821 -0.164 -0.014 RESID 47 (N): -0.367 -0.199 ----- -0.389 0.987 -0.400 RESID 48 (P): ----- -0.172 ----- 0.009 -0.172 ----- RESID 49 (G): 1.112 ----- ----- 1.538 ----- 0.482 RESID 50 (L): 2.759 -0.312 ----- 2.384 -1.107 0.453 RESID 51 (L): -7.831 0.098 ----- -0.895 0.654 -0.114 RESID 52 (E): 0.368 -0.168 ----- 1.467 1.777 -1.133 RESID 53 (T): 11.509 0.008 ----- -1.548 1.297 -0.217 RESID 54 (S): -2.022 -0.101 ----- 0.726 -0.335 0.461 RESID 55 (E): 0.444 -0.228 ----- 1.375 -0.599 0.384 RESID 56 (G): 2.686 ----- ----- 0.620 ----- 0.305 RESID 57 (C): -0.300 -0.250 ----- 1.069 19.863 0.272 RESID 58 (R): -1.113 -0.186 ----- -0.040 -0.325 0.793 RESID 59 (Q): 2.588 -0.081 ----- 0.541 -0.215 0.181 RESID 60 (I): 1.081 -0.134 ----- 1.041 -0.294 0.595 RESID 61 (L): -2.017 -0.135 ----- 0.535 -0.748 -0.279 RESID 62 (G): -3.086 ----- ----- -0.084 ----- -0.566 RESID 63 (Q): 0.807 -0.123 ----- 0.222 0.207 0.158 RESID 64 (L): -4.052 0.319 ----- -1.205 2.497 0.714 RESID 65 (Q): -0.794 -0.176 ----- 1.073 -0.579 -0.454 RESID 66 (P): ----- 0.020 ----- 1.097 -0.170 ----- RESID 67 (S): -2.331 0.169 ----- -1.130 0.686 0.441 RESID 68 (L): -0.553 -0.018 ----- 0.143 0.510 -0.427 RESID 69 (Q): -3.151 -0.003 ----- 0.027 -0.557 -0.170 RESID 70 (T): -1.949 -0.111 ----- 0.627 0.133 -0.131 RESID 71 (G): -0.104 ----- ----- 1.389 ----- 0.205 RESID 72 (S): -1.810 0.024 ----- 0.361 -0.360 -0.009 RESID 73 (E): 3.800 0.045 ----- -0.612 -0.250 0.208 RESID 74 (E): 1.923 -0.112 ----- 1.131 -0.246 0.754 RESID 75 (L): 1.088 -0.068 ----- 0.724 -0.890 0.011 RESID 76 (R): -0.828 -0.203 ----- 0.601 -0.837 -0.272 RESID 77 (S): -2.438 0.041 ----- 0.104 -0.289 0.036 RESID 78 (L): 2.942 0.089 ----- 1.111 0.769 0.677 RESID 79 (Y): 0.548 -0.349 ----- 0.737 0.999 0.704 RESID 80 (N): -0.814 -0.196 ----- -1.203 -0.658 0.918 RESID 81 (T): -2.883 -0.261 ----- 0.425 0.051 -0.137 RESID 82 (I): -0.024 -0.093 ----- -1.183 -0.960 -0.669 RESID 83 (A): 2.768 -0.013 ----- 0.674 -0.139 1.309 RESID 84 (V): -0.642 -0.379 ----- 1.585 -0.173 0.366 RESID 85 (L): 0.264 -0.148 ----- -0.435 0.212 -0.071 RESID 86 (Y): -0.761 -0.159 ----- 1.189 0.030 0.467 RESID 87 (C): -0.410 -0.147 ----- 2.311 20.485 -0.415 RESID 88 (V): -0.819 0.247 ----- -0.003 -0.205 1.154 RESID 89 (H): 5.073 0.460 ----- 0.250 0.062 1.514 RESID 90 (Q): -0.934 0.084 ----- 0.372 2.112 0.669 RESID 91 (R): 0.131 0.172 ----- -0.292 -1.382 0.277 RESID 92 (I): -0.386 -0.123 ----- -0.225 -0.002 0.260 RESID 93 (D): 1.950 -0.488 ----- 1.715 -1.608 -0.036 RESID 94 (V): -1.717 -0.015 ----- -0.578 0.579 -0.419 RESID 95 (K): -1.402 0.151 ----- -2.612 0.637 0.449 RESID 96 (D): -2.000 0.118 ----- 0.539 1.793 -0.133 RESID 97 (T): -4.409 -0.405 ----- -0.471 1.174 -0.911 RESID 98 (K): -1.149 -0.010 ----- -0.079 -0.166 -0.557 RESID 99 (E): 0.394 -0.068 ----- 0.421 0.605 -0.132 RESID 100 (A): -4.016 0.289 ----- 0.518 1.367 -0.074 RESID 101 (L): -0.024 0.101 ----- -0.187 -0.222 0.203 RESID 102 (D): 1.595 -0.069 ----- -0.388 -0.427 0.772 RESID 103 (K): -0.283 -0.006 ----- -0.987 -1.074 0.674 RESID 104 (I): 0.364 -0.008 ----- -0.440 -0.688 0.454 RESID 105 (E): 1.318 0.034 ----- 0.145 3.001 -0.340 RESID 106 (E): -0.407 -0.039 ----- 0.193 -0.098 0.249 RESID 107 (E): -0.200 -0.057 ----- 0.269 0.135 0.350 RESID 108 (Q): 1.247 -0.130 ----- 0.616 -0.308 0.602 RESID 109 (N): -1.345 0.149 ----- -1.206 0.325 0.286 RESID 110 (K): 1.278 0.052 ----- -0.479 0.036 0.579 RESID 111 (S): 0.319 0.000 ----- -0.845 0.596 0.639 RESID 112 (K): -0.398 0.147 ----- -1.575 0.848 0.002 RESID 113 (K): 3.814 0.048 ----- 0.097 0.345 0.166 RESID 114 (K): 3.815 -0.076 ----- 1.492 -0.022 0.575 RESID 115 (A): 2.290 -0.286 ----- 0.180 -0.064 0.390 RESID 116 (Q): 1.373 -0.166 ----- 0.809 ----- -0.207 RESID 117 (Q): -0.067 -0.155 ----- 0.671 1.126 0.134 RESID 118 (A): 3.872 -0.262 ----- 0.546 0.158 0.319 RESID 119 (A): 2.147 -0.225 ----- 0.134 -0.727 0.078 RESID 120 (A): 1.297 -0.186 ----- 0.695 -0.576 0.246 RESID 121 (D): 0.438 -0.006 ----- -0.146 0.057 -0.108 RESID 122 (T): -1.006 0.024 ----- 0.861 0.149 0.287 RESID 123 (G): 2.030 ----- ----- 0.715 ----- -0.012 RESID 124 (N): -1.460 -0.021 ----- 2.465 -1.900 -0.245 RESID 125 (N): -0.296 -0.108 ----- 0.167 -0.323 0.047 RESID 126 (S): 1.351 -0.448 ----- 1.335 -1.126 -0.503 RESID 127 (Q): 1.586 -0.387 ----- 1.497 -1.567 -0.122 RESID 128 (V): 0.244 -0.651 ----- 1.792 -1.110 -1.039 RESID 129 (S): 1.514 -0.871 ----- 0.980 -2.397 -0.259 RESID 130 (Q): 1.090 -0.131 ----- 0.965 -0.769 -0.489 RESID 131 (N): 0.842 -0.090 ----- 0.265 ----- -0.335 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 126 Average Difference: -0.138 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 138 Average Difference: 0.053 +/- 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: 1.034 ppm Count: 129 Average Difference: -0.290 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 2.834 ppm Count: 118 Average Difference: -0.415 +/- 2.816 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 126 Average Difference: -0.136 +/- 0.496 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.690 0.152 RESID 3 (A): HA 4.328 4.328 4.233 0.095 RESID 3 (A): CA 52.537 52.537 54.036 -1.499 RESID 3 (A): CB 17.251 17.251 17.706 -0.455 RESID 3 (A): H 8.183 8.183 10.082 -1.899 RESID 4 (R): N 120.165 120.165 117.907 2.258 RESID 4 (R): HA 4.256 4.256 4.246 0.010 RESID 4 (R): CA 55.965 55.965 57.710 -1.745 RESID 4 (R): CB 30.961 30.961 28.701 2.260 RESID 4 (R): H 8.429 8.429 9.992 -1.563 RESID 5 (A): N 125.165 125.165 126.996 -1.831 RESID 5 (A): HA 4.282 4.282 4.509 -0.227 RESID 5 (A): CA 52.371 52.371 51.976 0.395 RESID 5 (A): CB 19.672 19.672 20.853 -1.181 RESID 5 (A): H 8.370 8.370 8.071 0.299 RESID 6 (S): N 114.540 114.540 115.585 -1.045 RESID 6 (S): HA 4.479 4.479 4.658 -0.179 RESID 6 (S): CA 57.804 57.804 57.549 0.255 RESID 6 (S): CB 64.034 64.034 64.475 -0.441 RESID 6 (S): H 8.134 8.134 8.361 -0.227 RESID 7 (V): N 121.415 121.415 123.306 -1.891 RESID 7 (V): HA 3.617 3.617 4.004 -0.387 RESID 7 (V): CA 65.711 65.711 63.996 1.715 RESID 7 (V): CB 31.936 31.936 32.163 -0.227 RESID 7 (V): H 8.119 8.119 8.502 -0.383 RESID 8 (L): N 115.478 115.478 118.703 -3.225 RESID 8 (L): HA 4.932 4.932 4.899 0.033 RESID 8 (L): CA 52.507 52.507 53.060 -0.554 RESID 8 (L): CB 44.303 44.303 44.043 0.260 RESID 8 (L): H 7.382 7.382 7.633 -0.251 RESID 9 (S): N 118.290 118.290 119.764 -1.474 RESID 9 (S): HA 4.606 4.606 4.609 -0.003 RESID 9 (S): CA 57.197 57.197 57.462 -0.265 RESID 9 (S): CB 65.426 65.426 64.401 1.025 RESID 9 (S): H 9.166 9.166 8.941 0.225 RESID 10 (G): N 109.228 109.228 109.751 -0.523 RESID 10 (G): CA 47.674 47.674 47.214 0.460 RESID 10 (G): H 8.959 8.959 8.781 0.178 RESID 11 (G): N 111.102 111.102 109.262 1.840 RESID 11 (G): CA 46.661 46.661 46.540 0.121 RESID 11 (G): H 8.782 8.782 8.560 0.222 RESID 12 (E): N 120.165 120.165 122.126 -1.961 RESID 12 (E): HA 3.950 3.950 3.959 -0.009 RESID 12 (E): CA 59.096 59.096 58.885 0.211 RESID 12 (E): CB 31.290 31.290 29.389 1.901 RESID 12 (E): H 7.751 7.751 7.888 -0.137 RESID 13 (L): N 121.415 121.415 121.375 0.040 RESID 13 (L): HA 4.108 4.108 3.953 0.155 RESID 13 (L): CA 58.062 58.062 58.174 -0.112 RESID 13 (L): CB 40.936 40.936 41.976 -1.040 RESID 13 (L): H 8.340 8.340 8.669 -0.329 RESID 14 (D): N 116.415 116.415 119.453 -3.038 RESID 14 (D): HA 4.393 4.393 4.309 0.084 RESID 14 (D): CA 57.136 57.136 57.760 -0.624 RESID 14 (D): CB 41.086 41.086 40.183 0.903 RESID 14 (D): H 7.574 7.574 8.025 -0.451 RESID 15 (K): N 115.478 115.478 119.977 -4.499 RESID 15 (K): HA 4.046 4.046 4.133 -0.087 RESID 15 (K): CA 58.402 58.402 59.579 -1.177 RESID 15 (K): CB 32.359 32.359 32.323 0.036 RESID 15 (K): H 7.117 7.117 7.456 -0.339 RESID 16 (W): N 121.693 121.693 121.738 -0.045 RESID 16 (W): HA 4.025 4.025 4.163 -0.138 RESID 16 (W): CA 60.286 60.286 60.681 -0.395 RESID 16 (W): CB 31.113 31.113 29.615 1.498 RESID 16 (W): H 8.646 8.646 8.493 0.153 RESID 17 (E): N 127.710 127.710 116.975 10.735 RESID 17 (E): HA 4.691 4.691 4.381 0.310 RESID 17 (E): CA 56.769 56.769 58.955 -2.186 RESID 17 (E): CB 29.745 29.745 29.583 0.162 RESID 17 (E): H 7.571 7.571 8.451 -0.880 RESID 18 (K): N 115.790 115.790 118.639 -2.849 RESID 18 (K): HA 4.497 4.497 4.159 0.338 RESID 18 (K): CA 55.569 55.569 57.718 -2.150 RESID 18 (K): CB 33.939 33.939 33.214 0.725 RESID 18 (K): H 7.456 7.456 7.285 0.171 RESID 19 (I): N 124.228 124.228 120.165 4.063 RESID 19 (I): HA 3.557 3.557 3.995 -0.438 RESID 19 (I): CA 63.120 63.120 63.575 -0.455 RESID 19 (I): CB 38.182 38.182 37.743 0.439 RESID 19 (I): H 7.633 7.633 8.012 -0.379 RESID 20 (R): N 125.790 125.790 123.894 1.896 RESID 20 (R): HA 4.428 4.428 4.518 -0.090 RESID 20 (R): CA 56.495 56.495 54.597 1.898 RESID 20 (R): CB 31.537 31.537 31.819 -0.282 RESID 20 (R): H 8.031 8.031 8.495 -0.464 RESID 21 (L): N 120.165 120.165 120.812 -0.647 RESID 21 (L): HA 3.446 3.446 3.831 -0.385 RESID 21 (L): CA 58.235 58.235 57.107 1.128 RESID 21 (L): CB 41.535 41.535 41.869 -0.334 RESID 21 (L): H 7.810 7.810 8.424 -0.614 RESID 22 (R): N 119.540 119.540 115.553 3.987 RESID 22 (R): HA 4.845 4.845 4.680 0.165 RESID 22 (R): CA 52.844 52.844 53.165 -0.321 RESID 22 (R): CB 31.617 31.617 32.535 -0.918 RESID 22 (R): H 8.974 8.974 7.418 1.556 RESID 23 (P): HA 4.360 4.360 4.358 0.002 RESID 23 (P): CA 63.436 63.436 65.153 -1.717 RESID 23 (P): CB 31.565 31.565 32.083 -0.518 RESID 24 (G): N 112.665 112.665 107.725 4.940 RESID 24 (G): CA 45.805 45.805 44.562 1.243 RESID 24 (G): H 9.138 9.138 8.328 0.810 RESID 25 (G): N 107.978 107.978 108.134 -0.156 RESID 25 (G): CA 44.572 44.572 44.369 0.203 RESID 25 (G): H 8.134 8.134 7.466 0.668 RESID 26 (K): N 117.665 117.665 119.200 -1.535 RESID 26 (K): HA 4.264 4.264 4.562 -0.298 RESID 26 (K): CA 56.853 56.853 56.016 0.837 RESID 26 (K): CB 34.056 34.056 32.383 1.673 RESID 26 (K): H 8.665 8.665 8.344 0.321 RESID 27 (K): N 117.925 117.925 119.122 -1.197 RESID 27 (K): HA 4.311 4.311 4.552 -0.241 RESID 27 (K): CA 57.211 57.211 55.386 1.825 RESID 27 (K): CB 33.878 33.878 35.072 -1.194 RESID 27 (K): H 7.817 7.817 7.697 0.120 RESID 28 (Q): N 122.978 122.978 118.839 4.139 RESID 28 (Q): HA 4.816 4.816 4.388 0.428 RESID 28 (Q): CA 54.473 54.473 54.800 -0.327 RESID 28 (Q): CB 34.054 34.054 30.326 3.728 RESID 28 (Q): H 8.458 8.458 8.379 0.079 RESID 29 (Y): N 119.540 119.540 119.432 0.108 RESID 29 (Y): HA 3.732 3.732 4.480 -0.748 RESID 29 (Y): CA 61.010 61.010 58.885 2.125 RESID 29 (Y): CB 37.216 37.216 39.519 -2.303 RESID 29 (Y): H 7.824 7.824 8.607 -0.783 RESID 30 (K): N 117.978 117.978 120.681 -2.703 RESID 30 (K): HA 5.216 5.216 4.896 0.320 RESID 30 (K): CA 54.065 54.065 55.264 -1.199 RESID 30 (K): CB 38.588 38.588 35.986 2.602 RESID 30 (K): H 10.610 10.610 9.164 1.446 RESID 31 (L): N 128.602 128.602 125.451 3.151 RESID 31 (L): HA 4.181 4.181 4.123 0.058 RESID 31 (L): CA 59.234 59.234 57.829 1.405 RESID 31 (L): CB 41.002 41.002 41.483 -0.481 RESID 31 (L): H 9.991 9.991 8.892 1.099 RESID 32 (K): N 115.165 115.165 117.877 -2.712 RESID 32 (K): HA 4.145 4.145 3.951 0.194 RESID 32 (K): CA 59.097 59.097 59.507 -0.410 RESID 32 (K): CB 31.559 31.559 31.753 -0.195 RESID 32 (K): H 8.399 8.399 8.615 -0.216 RESID 33 (H): N 119.540 119.540 116.509 3.031 RESID 33 (H): HA 4.604 4.604 4.710 -0.106 RESID 33 (H): CA 62.891 62.891 59.058 3.833 RESID 33 (H): CB 32.784 32.784 30.608 2.176 RESID 33 (H): H 8.193 8.193 8.073 0.120 RESID 34 (I): N 119.540 119.540 120.650 -1.110 RESID 34 (I): HA 3.794 3.794 3.922 -0.128 RESID 34 (I): CA 63.848 63.848 64.757 -0.909 RESID 34 (I): CB 36.979 36.979 37.825 -0.846 RESID 34 (I): H 7.898 7.898 7.794 0.104 RESID 35 (V): N 122.040 122.040 119.803 2.237 RESID 35 (V): HA 3.612 3.612 3.817 -0.205 RESID 35 (V): CA 66.746 66.746 66.231 0.515 RESID 35 (V): CB 32.142 32.142 31.175 0.967 RESID 35 (V): H 7.706 7.706 8.645 -0.939 RESID 36 (W): N 119.986 119.986 121.949 -1.963 RESID 36 (W): HA 4.233 4.233 4.310 -0.077 RESID 36 (W): CA 62.110 62.110 61.326 0.784 RESID 36 (W): CB 28.412 28.412 29.394 -0.982 RESID 36 (W): H 8.452 8.452 7.751 0.701 RESID 37 (A): N 120.478 120.478 120.493 -0.015 RESID 37 (A): HA 3.390 3.390 3.961 -0.571 RESID 37 (A): CA 55.113 55.113 54.046 1.067 RESID 37 (A): CB 17.430 17.430 18.679 -1.249 RESID 37 (A): H 8.311 8.311 7.780 0.531 RESID 38 (S): N 111.415 111.415 115.325 -3.910 RESID 38 (S): HA 3.906 3.906 4.166 -0.260 RESID 38 (S): CA 62.801 62.801 62.586 0.215 RESID 38 (S): CB 62.829 62.829 63.210 -0.381 RESID 38 (S): H 8.259 8.259 7.800 0.459 RESID 39 (R): N 119.852 119.852 120.001 -0.149 RESID 39 (R): HA 4.146 4.146 4.167 -0.021 RESID 39 (R): CA 58.410 58.410 58.508 -0.098 RESID 39 (R): CB 30.008 30.008 30.401 -0.393 RESID 39 (R): H 7.559 7.559 7.681 -0.122 RESID 40 (E): N 121.102 121.102 119.710 1.392 RESID 40 (E): HA 3.787 3.787 3.929 -0.142 RESID 40 (E): CA 58.281 58.281 58.191 0.090 RESID 40 (E): CB 29.674 29.674 29.129 0.545 RESID 40 (E): H 8.222 8.222 7.414 0.808 RESID 41 (L): N 117.040 117.040 120.475 -3.435 RESID 41 (L): HA 3.953 3.953 4.164 -0.211 RESID 41 (L): CA 58.323 58.323 57.941 0.382 RESID 41 (L): CB 40.180 40.180 41.987 -1.807 RESID 41 (L): H 8.016 8.016 7.749 0.267 RESID 42 (E): N 117.352 117.352 118.052 -0.700 RESID 42 (E): HA 4.127 4.127 4.035 0.092 RESID 42 (E): CA 59.571 59.571 59.322 0.249 RESID 42 (E): CB 29.665 29.665 29.118 0.547 RESID 42 (E): H 7.559 7.559 7.607 -0.048 RESID 43 (R): N 119.540 119.540 118.287 1.253 RESID 43 (R): HA 4.042 4.042 4.026 0.016 RESID 43 (R): CA 58.490 58.490 58.166 0.324 RESID 43 (R): CB 29.665 29.665 30.108 -0.443 RESID 43 (R): H 7.647 7.647 7.456 0.191 RESID 44 (F): N 117.665 117.665 118.410 -0.745 RESID 44 (F): HA 4.614 4.614 4.633 -0.019 RESID 44 (F): CA 57.358 57.358 56.795 0.562 RESID 44 (F): CB 39.166 39.166 38.206 0.960 RESID 44 (F): H 7.529 7.529 7.643 -0.114 RESID 45 (A): N 118.915 118.915 119.238 -0.323 RESID 45 (A): HA 4.015 4.015 3.932 0.083 RESID 45 (A): CA 53.414 53.414 53.298 0.116 RESID 45 (A): CB 16.279 16.279 16.893 -0.614 RESID 45 (A): H 7.928 7.928 7.671 0.257 RESID 46 (V): N 119.540 119.540 119.132 0.408 RESID 46 (V): HA 4.095 4.095 4.183 -0.088 RESID 46 (V): CA 60.821 60.821 60.842 -0.021 RESID 46 (V): CB 33.366 33.366 33.748 -0.382 RESID 46 (V): H 7.765 7.765 7.597 0.168 RESID 47 (N): N 125.790 125.790 127.071 -1.281 RESID 47 (N): HA 4.646 4.646 4.723 -0.077 RESID 47 (N): CA 50.997 50.997 52.492 -1.495 RESID 47 (N): CB 39.086 39.086 38.130 0.956 RESID 47 (N): H 8.399 8.399 8.861 -0.462 RESID 48 (P): HA 4.222 4.222 4.395 -0.173 RESID 48 (P): CA 64.314 64.314 64.664 -0.350 RESID 48 (P): CB 31.740 31.740 31.899 -0.159 RESID 49 (G): N 108.290 108.290 107.644 0.646 RESID 49 (G): CA 46.530 46.530 46.241 0.289 RESID 49 (G): H 8.620 8.620 8.632 -0.012 RESID 50 (L): N 121.728 121.728 121.175 0.553 RESID 50 (L): HA 4.146 4.146 4.173 -0.027 RESID 50 (L): CA 57.241 57.241 56.022 1.219 RESID 50 (L): CB 41.563 41.563 41.841 -0.278 RESID 50 (L): H 7.765 7.765 7.497 0.269 RESID 51 (L): N 112.040 112.040 117.982 -5.942 RESID 51 (L): HA 4.238 4.238 4.165 0.073 RESID 51 (L): CA 56.507 56.507 56.956 -0.449 RESID 51 (L): CB 42.490 42.490 41.974 0.516 RESID 51 (L): H 7.412 7.412 7.611 -0.199 RESID 52 (E): N 114.540 114.540 113.925 0.615 RESID 52 (E): HA 4.055 4.055 4.423 -0.368 RESID 52 (E): CA 58.384 58.384 55.335 3.049 RESID 52 (E): CB 31.058 31.058 29.109 1.949 RESID 52 (E): H 7.500 7.500 7.633 -0.133 RESID 53 (T): N 122.978 122.978 110.637 12.341 RESID 53 (T): HA 4.402 4.402 4.577 -0.175 RESID 53 (T): CA 58.306 58.306 59.458 -1.152 RESID 53 (T): CB 73.222 73.222 71.522 1.700 RESID 53 (T): H 7.235 7.235 7.531 -0.296 RESID 54 (S): N 119.228 119.228 121.695 -2.467 RESID 54 (S): HA 4.043 4.043 4.282 -0.239 RESID 54 (S): CA 62.657 62.657 61.100 1.557 RESID 54 (S): CB 62.562 62.562 62.901 -0.339 RESID 54 (S): H 9.313 9.313 8.939 0.374 RESID 55 (E): N 121.233 121.233 119.876 1.357 RESID 55 (E): HA 4.069 4.069 4.360 -0.291 RESID 55 (E): CA 59.675 59.675 58.583 1.092 RESID 55 (E): CB 28.999 28.999 29.391 -0.392 RESID 55 (E): H 8.975 8.975 8.550 0.425 RESID 56 (G): N 110.790 110.790 108.731 2.059 RESID 56 (G): CA 47.866 47.866 47.305 0.561 RESID 56 (G): H 8.517 8.517 8.256 0.261 RESID 57 (C): N 118.602 118.602 119.334 -0.732 RESID 57 (C): HA 4.020 4.020 4.084 -0.064 RESID 57 (C): CA 64.602 64.602 63.717 0.885 RESID 57 (C): CB 47.795 47.795 27.584 20.211 RESID 57 (C): H 8.122 8.122 8.344 -0.222 RESID 58 (R): N 119.540 119.540 119.661 -0.121 RESID 58 (R): HA 3.550 3.550 3.523 0.027 RESID 58 (R): CA 59.707 59.707 59.014 0.693 RESID 58 (R): CB 29.449 29.449 29.817 -0.368 RESID 58 (R): H 8.488 8.488 7.410 1.078 RESID 59 (Q): N 119.852 119.852 119.490 0.362 RESID 59 (Q): HA 4.052 4.052 4.070 -0.018 RESID 59 (Q): CA 59.400 59.400 58.758 0.642 RESID 59 (Q): CB 28.234 28.234 28.525 -0.291 RESID 59 (Q): H 8.016 8.016 7.465 0.551 RESID 60 (I): N 120.790 120.790 119.563 1.227 RESID 60 (I): HA 3.611 3.611 3.674 -0.063 RESID 60 (I): CA 65.590 65.590 64.933 0.657 RESID 60 (I): CB 37.850 37.850 37.810 0.040 RESID 60 (I): H 8.163 8.163 8.298 -0.135 RESID 61 (L): N 118.915 118.915 118.145 0.770 RESID 61 (L): HA 3.895 3.895 4.185 -0.290 RESID 61 (L): CA 58.654 58.654 57.377 1.277 RESID 61 (L): CB 40.776 40.776 41.097 -0.321 RESID 61 (L): H 8.370 8.370 7.442 0.928 RESID 62 (G): N 104.332 104.332 106.011 -1.679 RESID 62 (G): CA 47.184 47.184 46.764 0.420 RESID 62 (G): H 7.883 7.883 7.879 0.004 RESID 63 (Q): N 119.852 119.852 118.762 1.090 RESID 63 (Q): HA 4.152 4.152 4.262 -0.110 RESID 63 (Q): CA 57.994 57.994 57.571 0.423 RESID 63 (Q): CB 29.199 29.199 29.053 0.146 RESID 63 (Q): H 7.795 7.795 7.608 0.187 RESID 64 (L): N 117.040 117.040 119.264 -2.224 RESID 64 (L): HA 4.281 4.281 4.143 0.138 RESID 64 (L): CA 56.101 56.101 56.491 -0.390 RESID 64 (L): CB 44.243 44.243 42.094 2.149 RESID 64 (L): H 8.252 8.252 7.394 0.858 RESID 65 (Q): N 118.915 118.915 119.682 -0.767 RESID 65 (Q): HA 3.779 3.779 3.881 -0.102 RESID 65 (Q): CA 61.547 61.547 60.564 0.983 RESID 65 (Q): CB 25.864 25.864 26.400 -0.536 RESID 65 (Q): H 8.104 8.104 8.422 -0.318 RESID 66 (P): HA 4.383 4.383 4.331 0.052 RESID 66 (P): CA 65.917 65.917 64.838 1.079 RESID 66 (P): CB 31.099 31.099 31.194 -0.095 RESID 67 (S): N 111.415 111.415 112.922 -1.507 RESID 67 (S): HA 4.493 4.493 4.353 0.140 RESID 67 (S): CA 59.696 59.696 60.061 -0.365 RESID 67 (S): CB 64.031 64.031 63.031 1.000 RESID 67 (S): H 7.824 7.824 7.662 0.162 RESID 68 (L): N 121.102 121.102 121.614 -0.512 RESID 68 (L): HA 3.816 3.816 3.795 0.021 RESID 68 (L): CA 57.948 57.948 58.029 -0.081 RESID 68 (L): CB 41.769 41.769 41.351 0.418 RESID 68 (L): H 7.647 7.647 8.019 -0.372 RESID 69 (Q): N 116.415 116.415 118.843 -2.428 RESID 69 (Q): HA 4.069 4.069 4.063 0.006 RESID 69 (Q): CA 58.470 58.470 58.474 -0.004 RESID 69 (Q): CB 28.428 28.428 29.044 -0.616 RESID 69 (Q): H 8.060 8.060 8.416 -0.356 RESID 70 (T): N 106.728 106.728 108.086 -1.358 RESID 70 (T): HA 4.481 4.481 4.589 -0.108 RESID 70 (T): CA 61.291 61.291 60.976 0.315 RESID 70 (T): CB 69.415 69.415 69.200 0.215 RESID 70 (T): H 7.515 7.515 7.603 -0.088 RESID 71 (G): N 109.540 109.540 110.664 -1.124 RESID 71 (G): CA 45.553 45.553 44.294 1.258 RESID 71 (G): H 7.692 7.692 7.637 0.055 RESID 72 (S): N 114.540 114.540 114.717 -0.177 RESID 72 (S): HA 4.625 4.625 4.720 -0.095 RESID 72 (S): CA 57.319 57.319 57.375 -0.056 RESID 72 (S): CB 64.599 64.599 66.094 -1.495 RESID 72 (S): H 8.045 8.045 8.040 0.005 RESID 73 (E): N 124.228 124.228 121.308 2.920 RESID 73 (E): HA 4.087 4.087 4.048 0.039 RESID 73 (E): CA 59.380 59.380 60.544 -1.164 RESID 73 (E): CB 29.302 29.302 29.459 -0.157 RESID 73 (E): H 9.092 9.092 9.050 0.042 RESID 74 (E): N 120.165 120.165 119.599 0.566 RESID 74 (E): HA 4.289 4.289 4.469 -0.180 RESID 74 (E): CA 60.228 60.228 59.473 0.755 RESID 74 (E): CB 29.462 29.462 29.650 -0.188 RESID 74 (E): H 8.665 8.665 7.830 0.835 RESID 75 (L): N 121.415 121.415 121.209 0.206 RESID 75 (L): HA 4.161 4.161 3.997 0.164 RESID 75 (L): CA 57.953 57.953 58.337 -0.384 RESID 75 (L): CB 41.268 41.268 41.987 -0.719 RESID 75 (L): H 7.765 7.765 7.415 0.350 RESID 76 (R): N 119.228 119.228 118.685 0.543 RESID 76 (R): HA 3.933 3.933 3.982 -0.049 RESID 76 (R): CA 59.682 59.682 59.039 0.643 RESID 76 (R): CB 29.197 29.197 29.611 -0.414 RESID 76 (R): H 7.868 7.868 8.531 -0.663 RESID 77 (S): N 114.228 114.228 115.950 -1.722 RESID 77 (S): HA 4.263 4.263 4.133 0.130 RESID 77 (S): CA 62.668 62.668 62.267 0.401 RESID 77 (S): CB 62.849 62.849 62.956 -0.107 RESID 77 (S): H 8.576 8.576 8.063 0.513 RESID 78 (L): N 125.790 125.790 123.514 2.276 RESID 78 (L): HA 4.421 4.421 4.310 0.111 RESID 78 (L): CA 58.962 58.962 58.045 0.917 RESID 78 (L): CB 42.043 42.043 41.252 0.791 RESID 78 (L): H 8.458 8.458 7.959 0.499 RESID 79 (Y): N 119.852 119.852 119.533 0.319 RESID 79 (Y): HA 3.661 3.661 4.089 -0.428 RESID 79 (Y): CA 62.802 62.802 61.642 1.160 RESID 79 (Y): CB 39.194 39.194 38.370 0.824 RESID 79 (Y): H 8.694 8.694 8.537 0.157 RESID 80 (N): N 117.040 117.040 117.528 -0.488 RESID 80 (N): HA 4.284 4.284 4.543 -0.259 RESID 80 (N): CA 55.787 55.787 55.951 -0.164 RESID 80 (N): CB 37.839 37.839 37.961 -0.122 RESID 80 (N): H 8.871 8.871 8.069 0.802 RESID 81 (T): N 115.790 115.790 118.945 -3.155 RESID 81 (T): HA 3.945 3.945 4.190 -0.245 RESID 81 (T): CA 67.855 67.855 68.069 -0.214 RESID 81 (T): CB 69.140 69.140 68.991 0.149 RESID 81 (T): H 8.119 8.119 8.381 -0.262 RESID 82 (I): N 121.102 121.102 120.524 0.578 RESID 82 (I): HA 3.668 3.668 3.823 -0.155 RESID 82 (I): CA 64.520 64.520 65.181 -0.661 RESID 82 (I): CB 36.486 36.486 37.420 -0.934 RESID 82 (I): H 8.090 8.090 8.696 -0.606 RESID 83 (A): N 125.165 125.165 123.610 1.555 RESID 83 (A): HA 3.891 3.891 4.004 -0.113 RESID 83 (A): CA 55.855 55.855 55.186 0.669 RESID 83 (A): CB 17.848 17.848 17.993 -0.145 RESID 83 (A): H 8.782 8.782 7.259 1.523 RESID 84 (V): N 117.665 117.665 119.307 -1.642 RESID 84 (V): HA 3.328 3.328 3.498 -0.170 RESID 84 (V): CA 67.465 67.465 66.452 1.013 RESID 84 (V): CB 30.695 30.695 31.245 -0.551 RESID 84 (V): H 7.795 7.795 7.759 0.036 RESID 85 (L): N 122.040 122.040 120.047 1.993 RESID 85 (L): HA 3.815 3.815 4.043 -0.228 RESID 85 (L): CA 58.310 58.310 58.109 0.201 RESID 85 (L): CB 42.148 42.148 41.853 0.295 RESID 85 (L): H 8.163 8.163 8.067 0.096 RESID 86 (Y): N 118.915 118.915 120.597 -1.682 RESID 86 (Y): HA 3.912 3.912 4.049 -0.137 RESID 86 (Y): CA 62.818 62.818 61.262 1.556 RESID 86 (Y): CB 38.287 38.287 37.839 0.448 RESID 86 (Y): H 9.062 9.062 7.886 1.176 RESID 87 (C): N 116.102 116.102 116.345 -0.243 RESID 87 (C): HA 3.794 3.794 3.695 0.099 RESID 87 (C): CA 65.966 65.966 64.475 1.491 RESID 87 (C): CB 46.557 46.557 27.207 19.350 RESID 87 (C): H 7.515 7.515 8.581 -1.066 RESID 88 (V): N 119.978 119.978 120.940 -0.962 RESID 88 (V): HA 3.878 3.878 3.657 0.221 RESID 88 (V): CA 66.446 66.446 66.044 0.402 RESID 88 (V): CB 31.496 31.496 31.927 -0.431 RESID 88 (V): H 8.448 8.448 7.393 1.055 RESID 89 (H): N 118.915 118.915 115.379 3.536 RESID 89 (H): HA 4.875 4.875 4.362 0.513 RESID 89 (H): CA 57.120 57.120 57.539 -0.419 RESID 89 (H): CB 29.083 29.083 29.096 -0.013 RESID 89 (H): H 8.797 8.797 7.639 1.158 RESID 90 (Q): N 116.728 116.728 116.581 0.147 RESID 90 (Q): HA 4.385 4.385 4.290 0.095 RESID 90 (Q): CA 55.289 55.289 56.815 -1.526 RESID 90 (Q): CB 30.952 30.952 30.642 0.310 RESID 90 (Q): H 7.986 7.986 7.544 0.442 RESID 91 (R): N 115.165 115.165 115.689 -0.524 RESID 91 (R): HA 4.013 4.013 4.302 -0.289 RESID 91 (R): CA 57.183 57.183 56.316 0.867 RESID 91 (R): CB 26.049 26.049 31.140 -5.091 RESID 91 (R): H 7.883 7.883 8.094 -0.211 RESID 92 (I): N 120.087 120.087 122.705 -2.618 RESID 92 (I): HA 3.985 3.985 4.028 -0.043 RESID 92 (I): CA 60.656 60.656 62.405 -1.749 RESID 92 (I): CB 38.930 38.930 38.465 0.465 RESID 92 (I): H 8.335 8.335 7.853 0.482 RESID 93 (D): N 129.228 129.228 125.690 3.538 RESID 93 (D): HA 4.485 4.485 4.789 -0.304 RESID 93 (D): CA 55.043 55.043 52.668 2.375 RESID 93 (D): CB 40.396 40.396 40.939 -0.543 RESID 93 (D): H 8.620 8.620 8.307 0.313 RESID 94 (V): N 115.790 115.790 115.824 -0.034 RESID 94 (V): HA 4.633 4.633 3.926 0.707 RESID 94 (V): CA 59.120 59.120 62.377 -3.257 RESID 94 (V): CB 35.512 35.512 32.516 2.996 RESID 94 (V): H 7.751 7.751 7.690 0.061 RESID 95 (K): N 118.915 118.915 118.585 0.330 RESID 95 (K): HA 4.393 4.393 4.406 -0.013 RESID 95 (K): CA 56.671 56.671 57.200 -0.529 RESID 95 (K): CB 34.008 34.008 33.824 0.184 RESID 95 (K): H 9.239 9.239 8.576 0.663 RESID 96 (D): N 112.040 112.040 115.055 -3.015 RESID 96 (D): HA 5.562 5.562 5.342 0.220 RESID 96 (D): CA 52.829 52.829 52.495 0.334 RESID 96 (D): CB 44.604 44.604 43.337 1.267 RESID 96 (D): H 7.412 7.412 7.664 -0.252 RESID 97 (T): N 109.540 109.540 115.359 -5.819 RESID 97 (T): HA 3.661 3.661 3.860 -0.199 RESID 97 (T): CA 65.947 65.947 67.355 -1.408 RESID 97 (T): CB 70.285 70.285 68.845 1.440 RESID 97 (T): H 7.250 7.250 8.435 -1.185 RESID 98 (K): N 121.102 121.102 122.180 -1.078 RESID 98 (K): HA 3.945 3.945 3.909 0.036 RESID 98 (K): CA 59.628 59.628 59.980 -0.352 RESID 98 (K): CB 31.927 31.927 32.085 -0.158 RESID 98 (K): H 7.868 7.868 8.211 -0.343 RESID 99 (E): N 119.228 119.228 118.860 0.368 RESID 99 (E): HA 4.077 4.077 4.010 0.067 RESID 99 (E): CA 59.795 59.795 59.311 0.484 RESID 99 (E): CB 30.246 30.246 29.537 0.709 RESID 99 (E): H 8.384 8.384 8.509 -0.125 RESID 100 (A): N 118.915 118.915 121.288 -2.373 RESID 100 (A): HA 4.386 4.386 4.121 0.265 RESID 100 (A): CA 55.396 55.396 55.012 0.384 RESID 100 (A): CB 19.759 19.759 18.508 1.251 RESID 100 (A): H 7.382 7.382 7.824 -0.442 RESID 101 (L): N 117.978 117.978 119.371 -1.393 RESID 101 (L): HA 4.020 4.020 4.160 -0.140 RESID 101 (L): CA 57.975 57.975 57.614 0.361 RESID 101 (L): CB 41.493 41.493 41.275 0.218 RESID 101 (L): H 8.119 8.119 7.653 0.466 RESID 102 (D): N 120.478 120.478 120.129 0.349 RESID 102 (D): HA 4.367 4.367 4.378 -0.011 RESID 102 (D): CA 57.352 57.352 57.919 -0.566 RESID 102 (D): CB 39.722 39.722 40.910 -1.188 RESID 102 (D): H 8.679 8.679 8.308 0.371 RESID 103 (K): N 120.165 120.165 119.887 0.278 RESID 103 (K): HA 4.164 4.164 4.123 0.041 RESID 103 (K): CA 58.364 58.364 59.317 -0.953 RESID 103 (K): CB 31.532 31.532 32.431 -0.899 RESID 103 (K): H 8.207 8.207 7.980 0.227 RESID 104 (I): N 119.852 119.852 119.732 0.120 RESID 104 (I): HA 3.810 3.810 3.695 0.115 RESID 104 (I): CA 64.608 64.608 65.253 -0.645 RESID 104 (I): CB 37.434 37.434 37.974 -0.540 RESID 104 (I): H 8.163 8.163 7.542 0.621 RESID 105 (E): N 121.415 121.415 120.364 1.051 RESID 105 (E): HA 4.035 4.035 3.941 0.094 RESID 105 (E): CA 59.634 59.634 59.847 -0.213 RESID 105 (E): CB 32.756 32.756 29.466 3.290 RESID 105 (E): H 8.001 8.001 8.588 -0.587 RESID 106 (E): N 119.228 119.228 119.046 0.182 RESID 106 (E): HA 4.090 4.090 4.112 -0.022 RESID 106 (E): CA 59.267 59.267 59.102 0.165 RESID 106 (E): CB 29.597 29.597 29.778 -0.181 RESID 106 (E): H 8.031 8.031 7.644 0.387 RESID 107 (E): N 118.915 118.915 118.898 0.017 RESID 107 (E): HA 4.073 4.073 4.084 -0.011 RESID 107 (E): CA 59.341 59.341 59.394 -0.053 RESID 107 (E): CB 29.870 29.870 29.580 0.290 RESID 107 (E): H 8.016 8.016 7.956 0.060 RESID 108 (Q): N 118.290 118.290 118.358 -0.068 RESID 108 (Q): HA 4.147 4.147 4.164 -0.017 RESID 108 (Q): CA 58.407 58.407 58.378 0.029 RESID 108 (Q): CB 28.845 28.845 28.457 0.388 RESID 108 (Q): H 8.252 8.252 8.314 -0.062 RESID 109 (N): N 118.290 118.290 118.400 -0.110 RESID 109 (N): HA 4.617 4.617 4.450 0.167 RESID 109 (N): CA 54.882 54.882 55.967 -1.085 RESID 109 (N): CB 38.525 38.525 38.242 0.283 RESID 109 (N): H 8.252 8.252 7.655 0.597 RESID 110 (K): N 120.478 120.478 119.227 1.251 RESID 110 (K): HA 4.230 4.230 4.134 0.096 RESID 110 (K): CA 58.311 58.311 58.730 -0.419 RESID 110 (K): CB 32.691 32.691 32.423 0.268 RESID 110 (K): H 8.031 8.031 7.554 0.477 RESID 111 (S): N 114.540 114.540 113.958 0.582 RESID 111 (S): HA 4.368 4.368 4.397 -0.029 RESID 111 (S): CA 59.764 59.764 61.050 -1.286 RESID 111 (S): CB 63.442 63.442 63.590 -0.147 RESID 111 (S): H 8.031 8.031 7.950 0.081 RESID 112 (K): N 122.040 122.040 122.421 -0.381 RESID 112 (K): HA 4.245 4.245 4.054 0.191 RESID 112 (K): CA 57.329 57.329 58.808 -1.479 RESID 112 (K): CB 32.775 32.775 32.403 0.372 RESID 112 (K): H 7.957 7.957 7.739 0.218 RESID 113 (K): N 120.790 120.790 117.591 3.199 RESID 113 (K): HA 4.150 4.150 4.338 -0.188 RESID 113 (K): CA 59.134 59.134 56.947 2.187 RESID 113 (K): CB 32.766 32.766 32.235 0.531 RESID 113 (K): H 8.016 8.016 7.575 0.441 RESID 114 (K): N 121.728 121.728 118.546 3.182 RESID 114 (K): HA 4.263 4.263 4.482 -0.219 RESID 114 (K): CA 57.185 57.185 56.740 0.445 RESID 114 (K): CB 32.857 32.857 33.551 -0.694 RESID 114 (K): H 8.119 8.119 7.656 0.463 RESID 115 (A): N 124.228 124.228 121.966 2.262 RESID 115 (A): HA 4.268 4.268 4.614 -0.346 RESID 115 (A): CA 53.035 53.035 52.504 0.531 RESID 115 (A): CB 19.038 19.038 19.698 -0.659 RESID 115 (A): H 8.178 8.178 7.893 0.285 RESID 116 (Q): N 119.228 119.228 118.140 1.088 RESID 116 (Q): HA 4.248 4.248 4.519 -0.271 RESID 116 (Q): CA 56.549 56.549 55.994 0.555 RESID 116 (Q): H 8.237 8.237 8.317 -0.080 RESID 117 (Q): N 120.478 120.478 118.704 1.774 RESID 117 (Q): HA 4.269 4.269 4.314 -0.045 RESID 117 (Q): CA 56.324 56.324 57.772 -1.448 RESID 117 (Q): CB 29.606 29.606 29.714 -0.108 RESID 117 (Q): H 8.266 8.266 8.102 0.164 RESID 118 (A): N 124.852 124.852 122.237 2.615 RESID 118 (A): HA 4.276 4.276 4.021 0.255 RESID 118 (A): CA 52.837 52.837 54.519 -1.681 RESID 118 (A): CB 19.062 19.062 18.522 0.540 RESID 118 (A): H 8.266 8.266 8.492 -0.226 RESID 119 (A): N 122.978 122.978 120.457 2.521 RESID 119 (A): HA 4.294 4.294 4.230 0.064 RESID 119 (A): CA 52.637 52.637 53.735 -1.098 RESID 119 (A): CB 19.201 19.201 18.767 0.434 RESID 119 (A): H 8.163 8.163 8.197 -0.034 RESID 120 (A): N 122.665 122.665 121.224 1.441 RESID 120 (A): HA 4.277 4.277 4.088 0.189 RESID 120 (A): CA 52.736 52.736 54.169 -1.433 RESID 120 (A): CB 19.167 19.167 18.604 0.563 RESID 120 (A): H 8.163 8.163 8.383 -0.220 RESID 121 (D): N 119.228 119.228 116.185 3.043 RESID 121 (D): HA 4.682 4.682 4.976 -0.294 RESID 121 (D): CA 54.264 54.264 53.391 0.873 RESID 121 (D): CB 41.128 41.128 41.030 0.098 RESID 121 (D): H 8.252 8.252 7.823 0.429 RESID 122 (T): N 113.602 113.602 111.495 2.107 RESID 122 (T): HA 4.358 4.358 3.965 0.393 RESID 122 (T): CA 61.971 61.971 63.442 -1.471 RESID 122 (T): CB 69.586 69.586 68.331 1.255 RESID 122 (T): H 8.075 8.075 8.044 0.031 RESID 123 (G): N 110.478 110.478 107.570 2.908 RESID 123 (G): CA 45.603 45.603 45.335 0.268 RESID 123 (G): H 8.414 8.414 8.507 -0.093 RESID 124 (N): N 118.602 118.602 119.971 -1.369 RESID 124 (N): HA 4.608 4.608 4.822 -0.214 RESID 124 (N): CA 54.733 54.733 52.840 1.893 RESID 124 (N): CB 38.538 38.538 39.557 -1.019 RESID 124 (N): H 8.266 8.266 8.216 0.050 RESID 125 (N): N 119.228 119.228 120.052 -0.824 RESID 125 (N): HA 4.724 4.724 4.831 -0.107 RESID 125 (N): CA 53.453 53.453 52.465 0.988 RESID 125 (N): CB 38.813 38.813 39.776 -0.963 RESID 125 (N): H 8.443 8.443 8.453 -0.010 RESID 126 (S): N 115.790 115.790 115.670 0.120 RESID 126 (S): HA 4.388 4.388 4.740 -0.352 RESID 126 (S): CA 58.851 58.851 57.884 0.967 RESID 126 (S): CB 63.926 63.926 63.412 0.514 RESID 126 (S): H 8.266 8.266 8.502 -0.236 RESID 127 (Q): N 121.728 121.728 123.602 -1.874 RESID 127 (Q): HA 4.323 4.323 4.609 -0.286 RESID 127 (Q): CA 56.223 56.223 55.118 1.105 RESID 127 (Q): CB 29.168 29.168 30.426 -1.258 RESID 127 (Q): H 8.355 8.355 8.632 -0.277 RESID 128 (V): N 119.852 119.852 118.095 1.757 RESID 128 (V): HA 4.109 4.109 4.152 -0.043 RESID 128 (V): CA 62.665 62.665 63.182 -0.517 RESID 128 (V): CB 32.769 32.769 32.340 0.429 RESID 128 (V): H 7.986 7.986 8.274 -0.288 RESID 129 (S): N 117.978 117.978 116.609 1.369 RESID 129 (S): HA 4.136 4.136 4.700 -0.564 RESID 129 (S): CA 58.404 58.404 57.688 0.716 RESID 129 (S): CB 63.755 63.755 64.128 -0.373 RESID 129 (S): H 8.252 8.252 8.297 -0.045 RESID 130 (Q): N 121.728 121.728 119.816 1.912 RESID 130 (Q): HA 4.355 4.355 4.365 -0.010 RESID 130 (Q): CA 56.150 56.150 55.958 0.192 RESID 130 (Q): CB 29.373 29.373 29.234 0.139 RESID 130 (Q): H 8.355 8.355 8.289 0.066 RESID 131 (N): N 118.290 118.290 119.753 -1.463 RESID 131 (N): HA 4.632 4.632 4.599 0.033 RESID 131 (N): CA 53.568 53.568 54.149 -0.581 RESID 131 (N): H 8.252 8.252 8.582 -0.330 N HA C CA CB H RESID 4 (R): 2.258 0.010 ----- -1.745 2.260 -1.563 RESID 5 (A): -1.831 -0.227 ----- 0.395 -1.181 0.299 RESID 6 (S): -1.045 -0.179 ----- 0.255 -0.441 -0.227 RESID 7 (V): -1.891 -0.387 ----- 1.715 -0.227 -0.383 RESID 8 (L): -3.225 0.033 ----- -0.554 0.260 -0.251 RESID 9 (S): -1.474 -0.003 ----- -0.265 1.025 0.225 RESID 10 (G): -0.523 ----- ----- 0.460 ----- 0.178 RESID 11 (G): 1.840 ----- ----- 0.121 ----- 0.222 RESID 12 (E): -1.961 -0.009 ----- 0.211 1.901 -0.137 RESID 13 (L): 0.040 0.155 ----- -0.112 -1.040 -0.329 RESID 14 (D): -3.038 0.084 ----- -0.624 0.903 -0.451 RESID 15 (K): -4.499 -0.087 ----- -1.177 0.036 -0.339 RESID 16 (W): -0.045 -0.138 ----- -0.395 1.498 0.153 RESID 17 (E): 10.735 0.310 ----- -2.186 0.162 -0.880 RESID 18 (K): -2.849 0.338 ----- -2.150 0.725 0.171 RESID 19 (I): 4.063 -0.438 ----- -0.455 0.439 -0.379 RESID 20 (R): 1.896 -0.090 ----- 1.898 -0.282 -0.464 RESID 21 (L): -0.647 -0.385 ----- 1.128 -0.334 -0.614 RESID 22 (R): 3.987 0.165 ----- -0.321 -0.918 1.556 RESID 23 (P): ----- 0.002 ----- -1.717 -0.518 ----- RESID 24 (G): 4.940 ----- ----- 1.243 ----- 0.810 RESID 25 (G): -0.156 ----- ----- 0.203 ----- 0.668 RESID 26 (K): -1.535 -0.298 ----- 0.837 1.673 0.321 RESID 27 (K): -1.197 -0.241 ----- 1.825 -1.194 0.120 RESID 28 (Q): 4.139 0.428 ----- -0.327 3.728 0.079 RESID 29 (Y): 0.108 -0.748 ----- 2.125 -2.303 -0.783 RESID 30 (K): -2.703 0.320 ----- -1.199 2.602 1.446 RESID 31 (L): 3.151 0.058 ----- 1.405 -0.481 1.099 RESID 32 (K): -2.712 0.194 ----- -0.410 -0.195 -0.216 RESID 33 (H): 3.031 -0.106 ----- 3.833 2.176 0.120 RESID 34 (I): -1.110 -0.128 ----- -0.909 -0.846 0.104 RESID 35 (V): 2.237 -0.205 ----- 0.515 0.967 -0.939 RESID 36 (W): -1.963 -0.077 ----- 0.784 -0.982 0.701 RESID 37 (A): -0.015 -0.571 ----- 1.067 -1.249 0.531 RESID 38 (S): -3.910 -0.260 ----- 0.215 -0.381 0.459 RESID 39 (R): -0.149 -0.021 ----- -0.098 -0.393 -0.122 RESID 40 (E): 1.392 -0.142 ----- 0.090 0.545 0.808 RESID 41 (L): -3.435 -0.211 ----- 0.382 -1.807 0.267 RESID 42 (E): -0.700 0.092 ----- 0.249 0.547 -0.048 RESID 43 (R): 1.253 0.016 ----- 0.324 -0.443 0.191 RESID 44 (F): -0.745 -0.019 ----- 0.562 0.960 -0.114 RESID 45 (A): -0.323 0.083 ----- 0.116 -0.614 0.257 RESID 46 (V): 0.408 -0.088 ----- -0.021 -0.382 0.168 RESID 47 (N): -1.281 -0.077 ----- -1.495 0.956 -0.462 RESID 48 (P): ----- -0.173 ----- -0.350 -0.159 ----- RESID 49 (G): 0.646 ----- ----- 0.289 ----- -0.012 RESID 50 (L): 0.553 -0.027 ----- 1.219 -0.278 0.269 RESID 51 (L): -5.942 0.073 ----- -0.449 0.516 -0.199 RESID 52 (E): 0.615 -0.368 ----- 3.049 1.949 -0.133 RESID 53 (T): 12.341 -0.175 ----- -1.152 1.700 -0.296 RESID 54 (S): -2.467 -0.239 ----- 1.557 -0.339 0.374 RESID 55 (E): 1.357 -0.291 ----- 1.092 -0.392 0.425 RESID 56 (G): 2.059 ----- ----- 0.561 ----- 0.261 RESID 57 (C): -0.732 -0.064 ----- 0.885 20.211 -0.222 RESID 58 (R): -0.121 0.027 ----- 0.693 -0.368 1.078 RESID 59 (Q): 0.362 -0.018 ----- 0.642 -0.291 0.551 RESID 60 (I): 1.227 -0.063 ----- 0.657 0.040 -0.135 RESID 61 (L): 0.770 -0.290 ----- 1.277 -0.321 0.928 RESID 62 (G): -1.679 ----- ----- 0.420 ----- 0.004 RESID 63 (Q): 1.090 -0.110 ----- 0.423 0.146 0.187 RESID 64 (L): -2.224 0.138 ----- -0.390 2.149 0.858 RESID 65 (Q): -0.767 -0.102 ----- 0.983 -0.536 -0.318 RESID 66 (P): ----- 0.052 ----- 1.079 -0.095 ----- RESID 67 (S): -1.507 0.140 ----- -0.365 1.000 0.162 RESID 68 (L): -0.512 0.021 ----- -0.081 0.418 -0.372 RESID 69 (Q): -2.428 0.006 ----- -0.004 -0.616 -0.356 RESID 70 (T): -1.358 -0.108 ----- 0.315 0.215 -0.088 RESID 71 (G): -1.124 ----- ----- 1.258 ----- 0.055 RESID 72 (S): -0.177 -0.095 ----- -0.056 -1.495 0.005 RESID 73 (E): 2.920 0.039 ----- -1.164 -0.157 0.042 RESID 74 (E): 0.566 -0.180 ----- 0.755 -0.188 0.835 RESID 75 (L): 0.206 0.164 ----- -0.384 -0.719 0.350 RESID 76 (R): 0.543 -0.049 ----- 0.643 -0.414 -0.663 RESID 77 (S): -1.722 0.130 ----- 0.401 -0.107 0.513 RESID 78 (L): 2.276 0.111 ----- 0.917 0.791 0.499 RESID 79 (Y): 0.319 -0.428 ----- 1.160 0.824 0.157 RESID 80 (N): -0.488 -0.259 ----- -0.164 -0.122 0.802 RESID 81 (T): -3.155 -0.245 ----- -0.214 0.149 -0.262 RESID 82 (I): 0.578 -0.155 ----- -0.661 -0.934 -0.606 RESID 83 (A): 1.555 -0.113 ----- 0.669 -0.145 1.523 RESID 84 (V): -1.642 -0.170 ----- 1.013 -0.551 0.036 RESID 85 (L): 1.993 -0.228 ----- 0.201 0.295 0.096 RESID 86 (Y): -1.682 -0.137 ----- 1.556 0.448 1.176 RESID 87 (C): -0.243 0.099 ----- 1.491 19.350 -1.066 RESID 88 (V): -0.962 0.221 ----- 0.402 -0.431 1.055 RESID 89 (H): 3.536 0.513 ----- -0.419 -0.013 1.158 RESID 90 (Q): 0.147 0.095 ----- -1.526 0.310 0.442 RESID 91 (R): -0.524 -0.289 ----- 0.867 -5.091 -0.211 RESID 92 (I): -2.618 -0.043 ----- -1.749 0.465 0.482 RESID 93 (D): 3.538 -0.304 ----- 2.375 -0.543 0.313 RESID 94 (V): -0.034 0.707 ----- -3.257 2.996 0.061 RESID 95 (K): 0.330 -0.013 ----- -0.529 0.184 0.663 RESID 96 (D): -3.015 0.220 ----- 0.334 1.267 -0.252 RESID 97 (T): -5.819 -0.199 ----- -1.408 1.440 -1.185 RESID 98 (K): -1.078 0.036 ----- -0.352 -0.158 -0.343 RESID 99 (E): 0.368 0.067 ----- 0.484 0.709 -0.125 RESID 100 (A): -2.373 0.265 ----- 0.384 1.251 -0.442 RESID 101 (L): -1.393 -0.140 ----- 0.361 0.218 0.466 RESID 102 (D): 0.349 -0.011 ----- -0.566 -1.188 0.371 RESID 103 (K): 0.278 0.041 ----- -0.953 -0.899 0.227 RESID 104 (I): 0.120 0.115 ----- -0.645 -0.540 0.621 RESID 105 (E): 1.051 0.094 ----- -0.213 3.290 -0.587 RESID 106 (E): 0.182 -0.022 ----- 0.165 -0.181 0.387 RESID 107 (E): 0.017 -0.011 ----- -0.053 0.290 0.060 RESID 108 (Q): -0.068 -0.017 ----- 0.029 0.388 -0.062 RESID 109 (N): -0.110 0.167 ----- -1.085 0.283 0.597 RESID 110 (K): 1.251 0.096 ----- -0.419 0.268 0.477 RESID 111 (S): 0.582 -0.029 ----- -1.286 -0.147 0.081 RESID 112 (K): -0.381 0.191 ----- -1.479 0.372 0.218 RESID 113 (K): 3.199 -0.188 ----- 2.187 0.531 0.441 RESID 114 (K): 3.182 -0.219 ----- 0.445 -0.694 0.463 RESID 115 (A): 2.262 -0.346 ----- 0.531 -0.659 0.285 RESID 116 (Q): 1.088 -0.271 ----- 0.555 ----- -0.080 RESID 117 (Q): 1.774 -0.045 ----- -1.448 -0.108 0.164 RESID 118 (A): 2.615 0.255 ----- -1.681 0.540 -0.226 RESID 119 (A): 2.521 0.064 ----- -1.098 0.434 -0.034 RESID 120 (A): 1.441 0.189 ----- -1.433 0.563 -0.220 RESID 121 (D): 3.043 -0.294 ----- 0.873 0.098 0.429 RESID 122 (T): 2.107 0.393 ----- -1.471 1.255 0.031 RESID 123 (G): 2.908 ----- ----- 0.268 ----- -0.093 RESID 124 (N): -1.369 -0.214 ----- 1.893 -1.019 0.050 RESID 125 (N): -0.824 -0.107 ----- 0.988 -0.963 -0.010 RESID 126 (S): 0.120 -0.352 ----- 0.967 0.514 -0.236 RESID 127 (Q): -1.874 -0.286 ----- 1.105 -1.258 -0.277 RESID 128 (V): 1.757 -0.043 ----- -0.517 0.429 -0.288 RESID 129 (S): 1.369 -0.564 ----- 0.716 -0.373 -0.045 RESID 130 (Q): 1.912 -0.010 ----- 0.192 0.139 0.066 RESID 131 (N): -1.463 0.033 ----- -0.581 ----- -0.330 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 126 Average Difference: -0.173 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 138 Average Difference: 0.026 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 129 Average Difference: -0.124 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 2.807 ppm Count: 118 Average Difference: -0.446 +/- 2.784 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 126 Average Difference: -0.090 +/- 0.554 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 124.054 -0.212 RESID 3 (A): HA 4.328 4.328 4.788 -0.460 RESID 3 (A): CA 52.537 52.537 52.863 -0.326 RESID 3 (A): CB 17.251 17.251 19.330 -2.079 RESID 3 (A): H 8.183 8.183 8.589 -0.406 RESID 4 (R): N 120.165 120.165 119.798 0.367 RESID 4 (R): HA 4.256 4.256 4.543 -0.287 RESID 4 (R): CA 55.965 55.965 55.164 0.801 RESID 4 (R): CB 30.961 30.961 31.495 -0.534 RESID 4 (R): H 8.429 8.429 8.215 0.214 RESID 5 (A): N 125.165 125.165 124.849 0.316 RESID 5 (A): HA 4.282 4.282 4.438 -0.156 RESID 5 (A): CA 52.371 52.371 51.994 0.377 RESID 5 (A): CB 19.672 19.672 18.143 1.529 RESID 5 (A): H 8.370 8.370 8.516 -0.146 RESID 6 (S): N 114.540 114.540 117.035 -2.495 RESID 6 (S): HA 4.479 4.479 4.751 -0.272 RESID 6 (S): CA 57.804 57.804 57.218 0.586 RESID 6 (S): CB 64.034 64.034 65.198 -1.164 RESID 6 (S): H 8.134 8.134 7.832 0.302 RESID 7 (V): N 121.415 121.415 120.520 0.895 RESID 7 (V): HA 3.617 3.617 4.251 -0.634 RESID 7 (V): CA 65.711 65.711 62.539 3.172 RESID 7 (V): CB 31.936 31.936 32.409 -0.473 RESID 7 (V): H 8.119 8.119 8.116 0.003 RESID 8 (L): N 115.478 115.478 120.614 -5.136 RESID 8 (L): HA 4.932 4.932 4.680 0.252 RESID 8 (L): CA 52.507 52.507 53.628 -1.121 RESID 8 (L): CB 44.303 44.303 42.400 1.903 RESID 8 (L): H 7.382 7.382 7.608 -0.226 RESID 9 (S): N 118.290 118.290 119.781 -1.491 RESID 9 (S): HA 4.606 4.606 4.429 0.177 RESID 9 (S): CA 57.197 57.197 57.527 -0.330 RESID 9 (S): CB 65.426 65.426 64.927 0.499 RESID 9 (S): H 9.166 9.166 8.839 0.327 RESID 10 (G): N 109.228 109.228 108.554 0.674 RESID 10 (G): CA 47.674 47.674 46.921 0.753 RESID 10 (G): H 8.959 8.959 8.694 0.265 RESID 11 (G): N 111.102 111.102 109.908 1.194 RESID 11 (G): CA 46.661 46.661 46.508 0.153 RESID 11 (G): H 8.782 8.782 7.828 0.954 RESID 12 (E): N 120.165 120.165 122.039 -1.874 RESID 12 (E): HA 3.950 3.950 4.084 -0.134 RESID 12 (E): CA 59.096 59.096 58.541 0.555 RESID 12 (E): CB 31.290 31.290 29.507 1.783 RESID 12 (E): H 7.751 7.751 7.577 0.174 RESID 13 (L): N 121.415 121.415 121.977 -0.562 RESID 13 (L): HA 4.108 4.108 4.038 0.070 RESID 13 (L): CA 58.062 58.062 58.272 -0.210 RESID 13 (L): CB 40.936 40.936 41.724 -0.788 RESID 13 (L): H 8.340 8.340 8.339 0.001 RESID 14 (D): N 116.415 116.415 119.289 -2.874 RESID 14 (D): HA 4.393 4.393 4.332 0.061 RESID 14 (D): CA 57.136 57.136 57.960 -0.824 RESID 14 (D): CB 41.086 41.086 40.490 0.596 RESID 14 (D): H 7.574 7.574 7.891 -0.317 RESID 15 (K): N 115.478 115.478 120.263 -4.785 RESID 15 (K): HA 4.046 4.046 4.139 -0.093 RESID 15 (K): CA 58.402 58.402 59.371 -0.969 RESID 15 (K): CB 32.359 32.359 32.481 -0.122 RESID 15 (K): H 7.117 7.117 7.508 -0.391 RESID 16 (W): N 121.693 121.693 121.197 0.496 RESID 16 (W): HA 4.025 4.025 4.152 -0.127 RESID 16 (W): CA 60.286 60.286 60.701 -0.415 RESID 16 (W): CB 31.113 31.113 29.569 1.544 RESID 16 (W): H 8.646 8.646 8.321 0.325 RESID 17 (E): N 127.710 127.710 115.960 11.750 RESID 17 (E): HA 4.691 4.691 4.393 0.298 RESID 17 (E): CA 56.769 56.769 58.609 -1.840 RESID 17 (E): CB 29.745 29.745 29.535 0.210 RESID 17 (E): H 7.571 7.571 8.170 -0.599 RESID 18 (K): N 115.790 115.790 118.603 -2.813 RESID 18 (K): HA 4.497 4.497 4.173 0.324 RESID 18 (K): CA 55.569 55.569 57.398 -1.829 RESID 18 (K): CB 33.939 33.939 33.199 0.740 RESID 18 (K): H 7.456 7.456 7.433 0.023 RESID 19 (I): N 124.228 124.228 120.657 3.571 RESID 19 (I): HA 3.557 3.557 3.895 -0.338 RESID 19 (I): CA 63.120 63.120 63.425 -0.305 RESID 19 (I): CB 38.182 38.182 37.627 0.555 RESID 19 (I): H 7.633 7.633 8.086 -0.453 RESID 20 (R): N 125.790 125.790 125.132 0.658 RESID 20 (R): HA 4.428 4.428 4.445 -0.017 RESID 20 (R): CA 56.495 56.495 54.936 1.559 RESID 20 (R): CB 31.537 31.537 31.762 -0.225 RESID 20 (R): H 8.031 8.031 8.286 -0.255 RESID 21 (L): N 120.165 120.165 119.932 0.233 RESID 21 (L): HA 3.446 3.446 3.814 -0.368 RESID 21 (L): CA 58.235 58.235 56.554 1.681 RESID 21 (L): CB 41.535 41.535 42.007 -0.472 RESID 21 (L): H 7.810 7.810 8.457 -0.647 RESID 22 (R): N 119.540 119.540 113.859 5.681 RESID 22 (R): HA 4.845 4.845 4.655 0.190 RESID 22 (R): CA 52.844 52.844 53.139 -0.295 RESID 22 (R): CB 31.617 31.617 30.699 0.918 RESID 22 (R): H 8.974 8.974 7.257 1.717 RESID 23 (P): HA 4.360 4.360 4.492 -0.132 RESID 23 (P): CA 63.436 63.436 64.244 -0.808 RESID 23 (P): CB 31.565 31.565 31.978 -0.413 RESID 24 (G): N 112.665 112.665 108.545 4.120 RESID 24 (G): CA 45.805 45.805 44.416 1.389 RESID 24 (G): H 9.138 9.138 8.123 1.015 RESID 25 (G): N 107.978 107.978 107.638 0.340 RESID 25 (G): CA 44.572 44.572 44.837 -0.265 RESID 25 (G): H 8.134 8.134 7.269 0.865 RESID 26 (K): N 117.665 117.665 119.994 -2.329 RESID 26 (K): HA 4.264 4.264 4.512 -0.248 RESID 26 (K): CA 56.853 56.853 56.306 0.547 RESID 26 (K): CB 34.056 34.056 32.870 1.186 RESID 26 (K): H 8.665 8.665 8.326 0.339 RESID 27 (K): N 117.925 117.925 119.164 -1.239 RESID 27 (K): HA 4.311 4.311 4.563 -0.252 RESID 27 (K): CA 57.211 57.211 55.284 1.927 RESID 27 (K): CB 33.878 33.878 34.993 -1.115 RESID 27 (K): H 7.817 7.817 7.890 -0.073 RESID 28 (Q): N 122.978 122.978 117.379 5.599 RESID 28 (Q): HA 4.816 4.816 4.397 0.419 RESID 28 (Q): CA 54.473 54.473 54.753 -0.280 RESID 28 (Q): CB 34.054 34.054 30.869 3.185 RESID 28 (Q): H 8.458 8.458 8.266 0.192 RESID 29 (Y): N 119.540 119.540 119.683 -0.143 RESID 29 (Y): HA 3.732 3.732 4.500 -0.768 RESID 29 (Y): CA 61.010 61.010 58.911 2.099 RESID 29 (Y): CB 37.216 37.216 39.512 -2.296 RESID 29 (Y): H 7.824 7.824 8.640 -0.816 RESID 30 (K): N 117.978 117.978 120.902 -2.924 RESID 30 (K): HA 5.216 5.216 4.899 0.317 RESID 30 (K): CA 54.065 54.065 55.287 -1.222 RESID 30 (K): CB 38.588 38.588 36.263 2.325 RESID 30 (K): H 10.610 10.610 9.172 1.438 RESID 31 (L): N 128.602 128.602 125.212 3.390 RESID 31 (L): HA 4.181 4.181 4.110 0.071 RESID 31 (L): CA 59.234 59.234 58.250 0.984 RESID 31 (L): CB 41.002 41.002 41.717 -0.715 RESID 31 (L): H 9.991 9.991 8.871 1.120 RESID 32 (K): N 115.165 115.165 118.015 -2.850 RESID 32 (K): HA 4.145 4.145 3.938 0.207 RESID 32 (K): CA 59.097 59.097 59.691 -0.594 RESID 32 (K): CB 31.559 31.559 31.781 -0.222 RESID 32 (K): H 8.399 8.399 8.586 -0.187 RESID 33 (H): N 119.540 119.540 116.930 2.610 RESID 33 (H): HA 4.604 4.604 4.679 -0.075 RESID 33 (H): CA 62.891 62.891 59.441 3.450 RESID 33 (H): CB 32.784 32.784 30.516 2.268 RESID 33 (H): H 8.193 8.193 7.983 0.210 RESID 34 (I): N 119.540 119.540 121.008 -1.468 RESID 34 (I): HA 3.794 3.794 3.901 -0.107 RESID 34 (I): CA 63.848 63.848 64.898 -1.050 RESID 34 (I): CB 36.979 36.979 37.712 -0.734 RESID 34 (I): H 7.898 7.898 7.570 0.328 RESID 35 (V): N 122.040 122.040 119.009 3.031 RESID 35 (V): HA 3.612 3.612 3.755 -0.143 RESID 35 (V): CA 66.746 66.746 66.920 -0.174 RESID 35 (V): CB 32.142 32.142 31.240 0.902 RESID 35 (V): H 7.706 7.706 8.479 -0.773 RESID 36 (W): N 119.986 119.986 122.198 -2.212 RESID 36 (W): HA 4.233 4.233 4.236 -0.003 RESID 36 (W): CA 62.110 62.110 62.134 -0.024 RESID 36 (W): CB 28.412 28.412 29.221 -0.809 RESID 36 (W): H 8.452 8.452 7.696 0.756 RESID 37 (A): N 120.478 120.478 120.224 0.254 RESID 37 (A): HA 3.390 3.390 3.596 -0.206 RESID 37 (A): CA 55.113 55.113 55.247 -0.134 RESID 37 (A): CB 17.430 17.430 18.079 -0.649 RESID 37 (A): H 8.311 8.311 8.062 0.249 RESID 38 (S): N 111.415 111.415 113.612 -2.197 RESID 38 (S): HA 3.906 3.906 4.034 -0.128 RESID 38 (S): CA 62.801 62.801 61.585 1.216 RESID 38 (S): CB 62.829 62.829 62.980 -0.151 RESID 38 (S): H 8.259 8.259 7.820 0.439 RESID 39 (R): N 119.852 119.852 121.715 -1.863 RESID 39 (R): HA 4.146 4.146 4.033 0.113 RESID 39 (R): CA 58.410 58.410 58.699 -0.289 RESID 39 (R): CB 30.008 30.008 29.700 0.308 RESID 39 (R): H 7.559 7.559 7.343 0.216 RESID 40 (E): N 121.102 121.102 119.455 1.647 RESID 40 (E): HA 3.787 3.787 3.796 -0.009 RESID 40 (E): CA 58.281 58.281 58.727 -0.446 RESID 40 (E): CB 29.674 29.674 28.677 0.997 RESID 40 (E): H 8.222 8.222 7.536 0.686 RESID 41 (L): N 117.040 117.040 120.212 -3.172 RESID 41 (L): HA 3.953 3.953 4.074 -0.121 RESID 41 (L): CA 58.323 58.323 58.090 0.233 RESID 41 (L): CB 40.180 40.180 41.978 -1.798 RESID 41 (L): H 8.016 8.016 8.230 -0.214 RESID 42 (E): N 117.352 117.352 118.793 -1.441 RESID 42 (E): HA 4.127 4.127 4.103 0.024 RESID 42 (E): CA 59.571 59.571 59.184 0.387 RESID 42 (E): CB 29.665 29.665 29.291 0.374 RESID 42 (E): H 7.559 7.559 7.811 -0.252 RESID 43 (R): N 119.540 119.540 118.650 0.890 RESID 43 (R): HA 4.042 4.042 3.990 0.052 RESID 43 (R): CA 58.490 58.490 58.253 0.237 RESID 43 (R): CB 29.665 29.665 30.065 -0.400 RESID 43 (R): H 7.647 7.647 7.315 0.332 RESID 44 (F): N 117.665 117.665 118.039 -0.374 RESID 44 (F): HA 4.614 4.614 4.623 -0.010 RESID 44 (F): CA 57.358 57.358 56.985 0.373 RESID 44 (F): CB 39.166 39.166 38.088 1.078 RESID 44 (F): H 7.529 7.529 7.630 -0.101 RESID 45 (A): N 118.915 118.915 120.001 -1.086 RESID 45 (A): HA 4.015 4.015 3.935 0.080 RESID 45 (A): CA 53.414 53.414 53.358 0.056 RESID 45 (A): CB 16.279 16.279 17.024 -0.745 RESID 45 (A): H 7.928 7.928 7.652 0.276 RESID 46 (V): N 119.540 119.540 118.798 0.742 RESID 46 (V): HA 4.095 4.095 4.137 -0.042 RESID 46 (V): CA 60.821 60.821 61.099 -0.278 RESID 46 (V): CB 33.366 33.366 33.122 0.244 RESID 46 (V): H 7.765 7.765 7.675 0.090 RESID 47 (N): N 125.790 125.790 127.113 -1.323 RESID 47 (N): HA 4.646 4.646 4.726 -0.080 RESID 47 (N): CA 50.997 50.997 52.860 -1.863 RESID 47 (N): CB 39.086 39.086 38.646 0.440 RESID 47 (N): H 8.399 8.399 8.887 -0.488 RESID 48 (P): HA 4.222 4.222 4.394 -0.172 RESID 48 (P): CA 64.314 64.314 64.207 0.107 RESID 48 (P): CB 31.740 31.740 32.011 -0.271 RESID 49 (G): N 108.290 108.290 106.808 1.482 RESID 49 (G): CA 46.530 46.530 45.047 1.483 RESID 49 (G): H 8.620 8.620 8.165 0.455 RESID 50 (L): N 121.728 121.728 119.443 2.285 RESID 50 (L): HA 4.146 4.146 4.510 -0.364 RESID 50 (L): CA 57.241 57.241 54.075 3.166 RESID 50 (L): CB 41.563 41.563 41.277 0.286 RESID 50 (L): H 7.765 7.765 7.280 0.485 RESID 51 (L): N 112.040 112.040 116.011 -3.971 RESID 51 (L): HA 4.238 4.238 4.570 -0.332 RESID 51 (L): CA 56.507 56.507 55.465 1.042 RESID 51 (L): CB 42.490 42.490 43.703 -1.213 RESID 51 (L): H 7.412 7.412 7.363 0.049 RESID 52 (E): N 114.540 114.540 118.163 -3.623 RESID 52 (E): HA 4.055 4.055 4.187 -0.132 RESID 52 (E): CA 58.384 58.384 57.728 0.655 RESID 52 (E): CB 31.058 31.058 29.467 1.591 RESID 52 (E): H 7.500 7.500 8.300 -0.800 RESID 53 (T): N 122.978 122.978 108.872 14.106 RESID 53 (T): HA 4.402 4.402 4.350 0.052 RESID 53 (T): CA 58.306 58.306 60.109 -1.803 RESID 53 (T): CB 73.222 73.222 71.958 1.264 RESID 53 (T): H 7.235 7.235 7.401 -0.166 RESID 54 (S): N 119.228 119.228 121.278 -2.050 RESID 54 (S): HA 4.043 4.043 4.139 -0.096 RESID 54 (S): CA 62.657 62.657 62.049 0.608 RESID 54 (S): CB 62.562 62.562 62.671 -0.109 RESID 54 (S): H 9.313 9.313 8.882 0.431 RESID 55 (E): N 121.233 121.233 121.753 -0.520 RESID 55 (E): HA 4.069 4.069 4.307 -0.238 RESID 55 (E): CA 59.675 59.675 58.785 0.890 RESID 55 (E): CB 28.999 28.999 29.228 -0.229 RESID 55 (E): H 8.975 8.975 8.433 0.542 RESID 56 (G): N 110.790 110.790 107.978 2.812 RESID 56 (G): CA 47.866 47.866 47.362 0.504 RESID 56 (G): H 8.517 8.517 8.109 0.408 RESID 57 (C): N 118.602 118.602 120.279 -1.677 RESID 57 (C): HA 4.020 4.020 4.090 -0.070 RESID 57 (C): CA 64.602 64.602 63.652 0.950 RESID 57 (C): CB 47.795 47.795 27.690 20.105 RESID 57 (C): H 8.122 8.122 7.921 0.201 RESID 58 (R): N 119.540 119.540 120.328 -0.788 RESID 58 (R): HA 3.550 3.550 3.723 -0.173 RESID 58 (R): CA 59.707 59.707 59.861 -0.154 RESID 58 (R): CB 29.449 29.449 29.910 -0.461 RESID 58 (R): H 8.488 8.488 7.670 0.818 RESID 59 (Q): N 119.852 119.852 117.966 1.886 RESID 59 (Q): HA 4.052 4.052 4.099 -0.047 RESID 59 (Q): CA 59.400 59.400 58.737 0.663 RESID 59 (Q): CB 28.234 28.234 28.588 -0.354 RESID 59 (Q): H 8.016 8.016 7.630 0.386 RESID 60 (I): N 120.790 120.790 120.191 0.599 RESID 60 (I): HA 3.611 3.611 3.751 -0.140 RESID 60 (I): CA 65.590 65.590 64.873 0.717 RESID 60 (I): CB 37.850 37.850 38.064 -0.214 RESID 60 (I): H 8.163 8.163 7.496 0.667 RESID 61 (L): N 118.915 118.915 120.226 -1.311 RESID 61 (L): HA 3.895 3.895 4.119 -0.224 RESID 61 (L): CA 58.654 58.654 57.550 1.104 RESID 61 (L): CB 40.776 40.776 41.650 -0.874 RESID 61 (L): H 8.370 8.370 8.539 -0.169 RESID 62 (G): N 104.332 104.332 107.412 -3.080 RESID 62 (G): CA 47.184 47.184 47.203 -0.019 RESID 62 (G): H 7.883 7.883 8.522 -0.639 RESID 63 (Q): N 119.852 119.852 118.434 1.418 RESID 63 (Q): HA 4.152 4.152 4.404 -0.252 RESID 63 (Q): CA 57.994 57.994 56.799 1.195 RESID 63 (Q): CB 29.199 29.199 28.664 0.535 RESID 63 (Q): H 7.795 7.795 7.719 0.076 RESID 64 (L): N 117.040 117.040 120.141 -3.101 RESID 64 (L): HA 4.281 4.281 4.105 0.176 RESID 64 (L): CA 56.101 56.101 56.395 -0.294 RESID 64 (L): CB 44.243 44.243 41.896 2.347 RESID 64 (L): H 8.252 8.252 7.328 0.924 RESID 65 (Q): N 118.915 118.915 120.008 -1.093 RESID 65 (Q): HA 3.779 3.779 3.894 -0.115 RESID 65 (Q): CA 61.547 61.547 61.081 0.466 RESID 65 (Q): CB 25.864 25.864 26.824 -0.960 RESID 65 (Q): H 8.104 8.104 8.575 -0.471 RESID 66 (P): HA 4.383 4.383 4.345 0.038 RESID 66 (P): CA 65.917 65.917 64.694 1.223 RESID 66 (P): CB 31.099 31.099 30.953 0.146 RESID 67 (S): N 111.415 111.415 114.190 -2.775 RESID 67 (S): HA 4.493 4.493 4.337 0.156 RESID 67 (S): CA 59.696 59.696 60.191 -0.495 RESID 67 (S): CB 64.031 64.031 63.083 0.948 RESID 67 (S): H 7.824 7.824 7.554 0.270 RESID 68 (L): N 121.102 121.102 121.642 -0.540 RESID 68 (L): HA 3.816 3.816 3.803 0.013 RESID 68 (L): CA 57.948 57.948 57.901 0.047 RESID 68 (L): CB 41.769 41.769 41.399 0.370 RESID 68 (L): H 7.647 7.647 7.998 -0.351 RESID 69 (Q): N 116.415 116.415 118.999 -2.584 RESID 69 (Q): HA 4.069 4.069 4.048 0.021 RESID 69 (Q): CA 58.470 58.470 58.228 0.242 RESID 69 (Q): CB 28.428 28.428 29.082 -0.654 RESID 69 (Q): H 8.060 8.060 8.201 -0.141 RESID 70 (T): N 106.728 106.728 111.416 -4.688 RESID 70 (T): HA 4.481 4.481 4.537 -0.056 RESID 70 (T): CA 61.291 61.291 61.647 -0.356 RESID 70 (T): CB 69.415 69.415 69.546 -0.131 RESID 70 (T): H 7.515 7.515 7.754 -0.239 RESID 71 (G): N 109.540 109.540 111.466 -1.926 RESID 71 (G): CA 45.553 45.553 44.335 1.218 RESID 71 (G): H 7.692 7.692 7.473 0.219 RESID 72 (S): N 114.540 114.540 114.604 -0.064 RESID 72 (S): HA 4.625 4.625 4.662 -0.037 RESID 72 (S): CA 57.319 57.319 56.928 0.391 RESID 72 (S): CB 64.599 64.599 65.455 -0.856 RESID 72 (S): H 8.045 8.045 7.853 0.192 RESID 73 (E): N 124.228 124.228 120.837 3.391 RESID 73 (E): HA 4.087 4.087 4.024 0.063 RESID 73 (E): CA 59.380 59.380 60.165 -0.785 RESID 73 (E): CB 29.302 29.302 29.634 -0.332 RESID 73 (E): H 9.092 9.092 9.007 0.085 RESID 74 (E): N 120.165 120.165 119.035 1.130 RESID 74 (E): HA 4.289 4.289 4.426 -0.137 RESID 74 (E): CA 60.228 60.228 59.386 0.842 RESID 74 (E): CB 29.462 29.462 29.661 -0.199 RESID 74 (E): H 8.665 8.665 7.866 0.799 RESID 75 (L): N 121.415 121.415 121.087 0.328 RESID 75 (L): HA 4.161 4.161 4.111 0.050 RESID 75 (L): CA 57.953 57.953 58.118 -0.165 RESID 75 (L): CB 41.268 41.268 42.029 -0.761 RESID 75 (L): H 7.765 7.765 7.382 0.383 RESID 76 (R): N 119.228 119.228 119.422 -0.194 RESID 76 (R): HA 3.933 3.933 4.022 -0.089 RESID 76 (R): CA 59.682 59.682 59.071 0.612 RESID 76 (R): CB 29.197 29.197 29.831 -0.634 RESID 76 (R): H 7.868 7.868 8.507 -0.639 RESID 77 (S): N 114.228 114.228 116.435 -2.207 RESID 77 (S): HA 4.263 4.263 4.172 0.091 RESID 77 (S): CA 62.668 62.668 62.079 0.589 RESID 77 (S): CB 62.849 62.849 63.095 -0.246 RESID 77 (S): H 8.576 8.576 8.229 0.347 RESID 78 (L): N 125.790 125.790 123.006 2.784 RESID 78 (L): HA 4.421 4.421 4.271 0.150 RESID 78 (L): CA 58.962 58.962 58.032 0.930 RESID 78 (L): CB 42.043 42.043 41.245 0.798 RESID 78 (L): H 8.458 8.458 7.898 0.560 RESID 79 (Y): N 119.852 119.852 119.311 0.541 RESID 79 (Y): HA 3.661 3.661 4.002 -0.341 RESID 79 (Y): CA 62.802 62.802 62.051 0.751 RESID 79 (Y): CB 39.194 39.194 38.156 1.038 RESID 79 (Y): H 8.694 8.694 8.272 0.422 RESID 80 (N): N 117.040 117.040 117.829 -0.789 RESID 80 (N): HA 4.284 4.284 4.517 -0.233 RESID 80 (N): CA 55.787 55.787 56.393 -0.606 RESID 80 (N): CB 37.839 37.839 38.248 -0.409 RESID 80 (N): H 8.871 8.871 8.120 0.751 RESID 81 (T): N 115.790 115.790 118.777 -2.987 RESID 81 (T): HA 3.945 3.945 4.245 -0.300 RESID 81 (T): CA 67.855 67.855 67.375 0.480 RESID 81 (T): CB 69.140 69.140 69.122 0.018 RESID 81 (T): H 8.119 8.119 8.233 -0.114 RESID 82 (I): N 121.102 121.102 121.231 -0.129 RESID 82 (I): HA 3.668 3.668 3.729 -0.061 RESID 82 (I): CA 64.520 64.520 65.725 -1.205 RESID 82 (I): CB 36.486 36.486 37.435 -0.949 RESID 82 (I): H 8.090 8.090 8.726 -0.636 RESID 83 (A): N 125.165 125.165 121.712 3.453 RESID 83 (A): HA 3.891 3.891 3.904 -0.013 RESID 83 (A): CA 55.855 55.855 55.243 0.612 RESID 83 (A): CB 17.848 17.848 17.894 -0.046 RESID 83 (A): H 8.782 8.782 7.718 1.064 RESID 84 (V): N 117.665 117.665 119.108 -1.443 RESID 84 (V): HA 3.328 3.328 3.673 -0.345 RESID 84 (V): CA 67.465 67.465 66.412 1.053 RESID 84 (V): CB 30.695 30.695 31.459 -0.764 RESID 84 (V): H 7.795 7.795 7.345 0.450 RESID 85 (L): N 122.040 122.040 121.129 0.911 RESID 85 (L): HA 3.815 3.815 3.949 -0.134 RESID 85 (L): CA 58.310 58.310 58.796 -0.486 RESID 85 (L): CB 42.148 42.148 41.958 0.190 RESID 85 (L): H 8.163 8.163 8.252 -0.089 RESID 86 (Y): N 118.915 118.915 119.420 -0.505 RESID 86 (Y): HA 3.912 3.912 4.026 -0.114 RESID 86 (Y): CA 62.818 62.818 61.560 1.258 RESID 86 (Y): CB 38.287 38.287 38.258 0.029 RESID 86 (Y): H 9.062 9.062 8.526 0.536 RESID 87 (C): N 116.102 116.102 115.725 0.377 RESID 87 (C): HA 3.794 3.794 4.009 -0.215 RESID 87 (C): CA 65.966 65.966 63.806 2.160 RESID 87 (C): CB 46.557 46.557 26.369 20.188 RESID 87 (C): H 7.515 7.515 8.047 -0.532 RESID 88 (V): N 119.978 119.978 119.403 0.575 RESID 88 (V): HA 3.878 3.878 3.802 0.076 RESID 88 (V): CA 66.446 66.446 65.956 0.490 RESID 88 (V): CB 31.496 31.496 31.348 0.148 RESID 88 (V): H 8.448 8.448 7.496 0.952 RESID 89 (H): N 118.915 118.915 113.744 5.171 RESID 89 (H): HA 4.875 4.875 4.500 0.375 RESID 89 (H): CA 57.120 57.120 56.448 0.672 RESID 89 (H): CB 29.083 29.083 28.943 0.140 RESID 89 (H): H 8.797 8.797 7.201 1.596 RESID 90 (Q): N 116.728 116.728 117.688 -0.960 RESID 90 (Q): HA 4.385 4.385 4.351 0.034 RESID 90 (Q): CA 55.289 55.289 54.808 0.481 RESID 90 (Q): CB 30.952 30.952 29.181 1.771 RESID 90 (Q): H 7.986 7.986 7.301 0.685 RESID 91 (R): N 115.165 115.165 115.221 -0.056 RESID 91 (R): HA 4.013 4.013 3.858 0.155 RESID 91 (R): CA 57.183 57.183 57.507 -0.324 RESID 91 (R): CB 26.049 26.049 27.471 -1.422 RESID 91 (R): H 7.883 7.883 7.574 0.309 RESID 92 (I): N 120.087 120.087 119.589 0.498 RESID 92 (I): HA 3.985 3.985 4.130 -0.145 RESID 92 (I): CA 60.656 60.656 60.978 -0.322 RESID 92 (I): CB 38.930 38.930 38.564 0.366 RESID 92 (I): H 8.335 8.335 8.051 0.284 RESID 93 (D): N 129.228 129.228 128.212 1.016 RESID 93 (D): HA 4.485 4.485 4.822 -0.337 RESID 93 (D): CA 55.043 55.043 53.139 1.905 RESID 93 (D): CB 40.396 40.396 42.528 -2.132 RESID 93 (D): H 8.620 8.620 8.640 -0.020 RESID 94 (V): N 115.790 115.790 119.363 -3.573 RESID 94 (V): HA 4.633 4.633 4.542 0.091 RESID 94 (V): CA 59.120 59.120 59.306 -0.186 RESID 94 (V): CB 35.512 35.512 34.373 1.139 RESID 94 (V): H 7.751 7.751 8.217 -0.466 RESID 95 (K): N 118.915 118.915 119.005 -0.090 RESID 95 (K): HA 4.393 4.393 4.344 0.049 RESID 95 (K): CA 56.671 56.671 57.257 -0.586 RESID 95 (K): CB 34.008 34.008 33.515 0.493 RESID 95 (K): H 9.239 9.239 8.780 0.459 RESID 96 (D): N 112.040 112.040 114.300 -2.260 RESID 96 (D): HA 5.562 5.562 5.325 0.237 RESID 96 (D): CA 52.829 52.829 52.771 0.058 RESID 96 (D): CB 44.604 44.604 43.185 1.419 RESID 96 (D): H 7.412 7.412 7.734 -0.322 RESID 97 (T): N 109.540 109.540 113.776 -4.236 RESID 97 (T): HA 3.661 3.661 4.090 -0.429 RESID 97 (T): CA 65.947 65.947 65.382 0.565 RESID 97 (T): CB 70.285 70.285 68.850 1.435 RESID 97 (T): H 7.250 7.250 8.294 -1.044 RESID 98 (K): N 121.102 121.102 122.183 -1.081 RESID 98 (K): HA 3.945 3.945 3.932 0.013 RESID 98 (K): CA 59.628 59.628 59.809 -0.182 RESID 98 (K): CB 31.927 31.927 32.141 -0.214 RESID 98 (K): H 7.868 7.868 7.939 -0.071 RESID 99 (E): N 119.228 119.228 118.618 0.610 RESID 99 (E): HA 4.077 4.077 4.023 0.054 RESID 99 (E): CA 59.795 59.795 59.548 0.247 RESID 99 (E): CB 30.246 30.246 29.549 0.697 RESID 99 (E): H 8.384 8.384 8.734 -0.350 RESID 100 (A): N 118.915 118.915 121.269 -2.354 RESID 100 (A): HA 4.386 4.386 4.140 0.246 RESID 100 (A): CA 55.396 55.396 54.902 0.494 RESID 100 (A): CB 19.759 19.759 18.417 1.342 RESID 100 (A): H 7.382 7.382 7.616 -0.234 RESID 101 (L): N 117.978 117.978 119.080 -1.102 RESID 101 (L): HA 4.020 4.020 4.082 -0.062 RESID 101 (L): CA 57.975 57.975 57.487 0.488 RESID 101 (L): CB 41.493 41.493 41.071 0.422 RESID 101 (L): H 8.119 8.119 7.756 0.363 RESID 102 (D): N 120.478 120.478 119.758 0.720 RESID 102 (D): HA 4.367 4.367 4.394 -0.027 RESID 102 (D): CA 57.352 57.352 57.609 -0.257 RESID 102 (D): CB 39.722 39.722 40.379 -0.657 RESID 102 (D): H 8.679 8.679 8.009 0.670 RESID 103 (K): N 120.165 120.165 120.751 -0.586 RESID 103 (K): HA 4.164 4.164 4.159 0.005 RESID 103 (K): CA 58.364 58.364 59.420 -1.056 RESID 103 (K): CB 31.532 31.532 32.512 -0.980 RESID 103 (K): H 8.207 8.207 7.681 0.526 RESID 104 (I): N 119.852 119.852 118.811 1.041 RESID 104 (I): HA 3.810 3.810 3.724 0.086 RESID 104 (I): CA 64.608 64.608 65.141 -0.533 RESID 104 (I): CB 37.434 37.434 37.774 -0.340 RESID 104 (I): H 8.163 8.163 7.749 0.414 RESID 105 (E): N 121.415 121.415 120.329 1.086 RESID 105 (E): HA 4.035 4.035 4.267 -0.232 RESID 105 (E): CA 59.634 59.634 59.248 0.386 RESID 105 (E): CB 32.756 32.756 29.714 3.042 RESID 105 (E): H 8.001 8.001 7.689 0.312 RESID 106 (E): N 119.228 119.228 119.417 -0.189 RESID 106 (E): HA 4.090 4.090 4.024 0.066 RESID 106 (E): CA 59.267 59.267 59.709 -0.442 RESID 106 (E): CB 29.597 29.597 29.439 0.158 RESID 106 (E): H 8.031 8.031 7.887 0.144 RESID 107 (E): N 118.915 118.915 118.508 0.407 RESID 107 (E): HA 4.073 4.073 4.076 -0.003 RESID 107 (E): CA 59.341 59.341 59.532 -0.191 RESID 107 (E): CB 29.870 29.870 29.564 0.306 RESID 107 (E): H 8.016 8.016 8.003 0.013 RESID 108 (Q): N 118.290 118.290 117.126 1.164 RESID 108 (Q): HA 4.147 4.147 4.186 -0.039 RESID 108 (Q): CA 58.407 58.407 58.157 0.250 RESID 108 (Q): CB 28.845 28.845 28.697 0.148 RESID 108 (Q): H 8.252 8.252 7.645 0.607 RESID 109 (N): N 118.290 118.290 119.210 -0.920 RESID 109 (N): HA 4.617 4.617 4.540 0.077 RESID 109 (N): CA 54.882 54.882 56.056 -1.174 RESID 109 (N): CB 38.525 38.525 38.630 -0.105 RESID 109 (N): H 8.252 8.252 7.579 0.673 RESID 110 (K): N 120.478 120.478 120.128 0.350 RESID 110 (K): HA 4.230 4.230 4.017 0.213 RESID 110 (K): CA 58.311 58.311 59.598 -1.287 RESID 110 (K): CB 32.691 32.691 32.501 0.191 RESID 110 (K): H 8.031 8.031 8.128 -0.097 RESID 111 (S): N 114.540 114.540 113.616 0.924 RESID 111 (S): HA 4.368 4.368 4.243 0.125 RESID 111 (S): CA 59.764 59.764 61.250 -1.486 RESID 111 (S): CB 63.442 63.442 63.094 0.347 RESID 111 (S): H 8.031 8.031 7.811 0.220 RESID 112 (K): N 122.040 122.040 121.205 0.835 RESID 112 (K): HA 4.245 4.245 4.053 0.192 RESID 112 (K): CA 57.329 57.329 59.127 -1.798 RESID 112 (K): CB 32.775 32.775 32.489 0.286 RESID 112 (K): H 7.957 7.957 7.537 0.420 RESID 113 (K): N 120.790 120.790 119.093 1.697 RESID 113 (K): HA 4.150 4.150 4.093 0.057 RESID 113 (K): CA 59.134 59.134 59.188 -0.054 RESID 113 (K): CB 32.766 32.766 32.281 0.485 RESID 113 (K): H 8.016 8.016 7.635 0.381 RESID 114 (K): N 121.728 121.728 117.882 3.846 RESID 114 (K): HA 4.263 4.263 4.145 0.118 RESID 114 (K): CA 57.185 57.185 58.445 -1.260 RESID 114 (K): CB 32.857 32.857 32.768 0.089 RESID 114 (K): H 8.119 8.119 7.504 0.615 RESID 115 (A): N 124.228 124.228 119.879 4.349 RESID 115 (A): HA 4.268 4.268 4.517 -0.249 RESID 115 (A): CA 53.035 53.035 51.932 1.103 RESID 115 (A): CB 19.038 19.038 18.387 0.651 RESID 115 (A): H 8.178 8.178 7.394 0.784 RESID 116 (Q): N 119.228 119.228 117.590 1.638 RESID 116 (Q): HA 4.248 4.248 4.442 -0.194 RESID 116 (Q): CA 56.549 56.549 56.119 0.430 RESID 116 (Q): H 8.237 8.237 7.703 0.534 RESID 117 (Q): N 120.478 120.478 119.077 1.401 RESID 117 (Q): HA 4.269 4.269 4.091 0.178 RESID 117 (Q): CA 56.324 56.324 58.123 -1.799 RESID 117 (Q): CB 29.606 29.606 28.139 1.467 RESID 117 (Q): H 8.266 8.266 8.581 -0.315 RESID 118 (A): N 124.852 124.852 123.385 1.467 RESID 118 (A): HA 4.276 4.276 4.153 0.123 RESID 118 (A): CA 52.837 52.837 54.005 -1.167 RESID 118 (A): CB 19.062 19.062 18.045 1.017 RESID 118 (A): H 8.266 8.266 8.329 -0.063 RESID 119 (A): N 122.978 122.978 120.446 2.532 RESID 119 (A): HA 4.294 4.294 4.441 -0.147 RESID 119 (A): CA 52.637 52.637 52.020 0.617 RESID 119 (A): CB 19.201 19.201 17.181 2.020 RESID 119 (A): H 8.163 8.163 8.207 -0.044 RESID 120 (A): N 122.665 122.665 121.933 0.732 RESID 120 (A): HA 4.277 4.277 4.379 -0.102 RESID 120 (A): CA 52.736 52.736 52.255 0.481 RESID 120 (A): CB 19.167 19.167 20.104 -0.937 RESID 120 (A): H 8.163 8.163 7.404 0.759 RESID 121 (D): N 119.228 119.228 120.698 -1.470 RESID 121 (D): HA 4.682 4.682 4.835 -0.153 RESID 121 (D): CA 54.264 54.264 54.262 0.002 RESID 121 (D): CB 41.128 41.128 41.427 -0.299 RESID 121 (D): H 8.252 8.252 8.410 -0.158 RESID 122 (T): N 113.602 113.602 114.268 -0.666 RESID 122 (T): HA 4.358 4.358 4.250 0.108 RESID 122 (T): CA 61.971 61.971 62.642 -0.671 RESID 122 (T): CB 69.586 69.586 69.254 0.332 RESID 122 (T): H 8.075 8.075 7.984 0.091 RESID 123 (G): N 110.478 110.478 113.966 -3.488 RESID 123 (G): CA 45.603 45.603 44.957 0.646 RESID 123 (G): H 8.414 8.414 8.737 -0.323 RESID 124 (N): N 118.602 118.602 119.557 -0.955 RESID 124 (N): HA 4.608 4.608 4.671 -0.063 RESID 124 (N): CA 54.733 54.733 52.584 2.149 RESID 124 (N): CB 38.538 38.538 41.354 -2.816 RESID 124 (N): H 8.266 8.266 8.073 0.193 RESID 125 (N): N 119.228 119.228 119.030 0.198 RESID 125 (N): HA 4.724 4.724 4.688 0.036 RESID 125 (N): CA 53.453 53.453 54.248 -0.795 RESID 125 (N): CB 38.813 38.813 38.437 0.376 RESID 125 (N): H 8.443 8.443 8.447 -0.004 RESID 126 (S): N 115.790 115.790 119.461 -3.671 RESID 126 (S): HA 4.388 4.388 4.592 -0.204 RESID 126 (S): CA 58.851 58.851 57.308 1.543 RESID 126 (S): CB 63.926 63.926 64.778 -0.852 RESID 126 (S): H 8.266 8.266 8.144 0.122 RESID 127 (Q): N 121.728 121.728 121.408 0.320 RESID 127 (Q): HA 4.323 4.323 4.404 -0.081 RESID 127 (Q): CA 56.223 56.223 55.946 0.278 RESID 127 (Q): CB 29.168 29.168 29.151 0.017 RESID 127 (Q): H 8.355 8.355 8.320 0.035 RESID 128 (V): N 119.852 119.852 122.824 -2.972 RESID 128 (V): HA 4.109 4.109 4.355 -0.246 RESID 128 (V): CA 62.665 62.665 61.613 1.052 RESID 128 (V): CB 32.769 32.769 34.262 -1.493 RESID 128 (V): H 7.986 7.986 8.255 -0.269 RESID 129 (S): N 117.978 117.978 120.688 -2.710 RESID 129 (S): HA 4.136 4.136 4.733 -0.597 RESID 129 (S): CA 58.404 58.404 57.360 1.044 RESID 129 (S): CB 63.755 63.755 64.024 -0.269 RESID 129 (S): H 8.252 8.252 8.445 -0.193 RESID 130 (Q): N 121.728 121.728 124.737 -3.009 RESID 130 (Q): HA 4.355 4.355 4.481 -0.126 RESID 130 (Q): CA 56.150 56.150 55.448 0.702 RESID 130 (Q): CB 29.373 29.373 27.632 1.741 RESID 130 (Q): H 8.355 8.355 8.974 -0.619 RESID 131 (N): N 118.290 118.290 116.651 1.639 RESID 131 (N): HA 4.632 4.632 4.736 -0.104 RESID 131 (N): CA 53.568 53.568 52.328 1.240 RESID 131 (N): H 8.252 8.252 7.621 0.631 N HA C CA CB H RESID 4 (R): 0.367 -0.287 ----- 0.801 -0.534 0.214 RESID 5 (A): 0.316 -0.156 ----- 0.377 1.529 -0.146 RESID 6 (S): -2.495 -0.272 ----- 0.586 -1.164 0.302 RESID 7 (V): 0.895 -0.634 ----- 3.172 -0.473 0.003 RESID 8 (L): -5.136 0.252 ----- -1.121 1.903 -0.226 RESID 9 (S): -1.491 0.177 ----- -0.330 0.499 0.327 RESID 10 (G): 0.674 ----- ----- 0.753 ----- 0.265 RESID 11 (G): 1.194 ----- ----- 0.153 ----- 0.954 RESID 12 (E): -1.874 -0.134 ----- 0.555 1.783 0.174 RESID 13 (L): -0.562 0.070 ----- -0.210 -0.788 0.001 RESID 14 (D): -2.874 0.061 ----- -0.824 0.596 -0.317 RESID 15 (K): -4.785 -0.093 ----- -0.969 -0.122 -0.391 RESID 16 (W): 0.496 -0.127 ----- -0.415 1.544 0.325 RESID 17 (E): 11.750 0.298 ----- -1.840 0.210 -0.599 RESID 18 (K): -2.813 0.324 ----- -1.829 0.740 0.023 RESID 19 (I): 3.571 -0.338 ----- -0.305 0.555 -0.453 RESID 20 (R): 0.658 -0.017 ----- 1.559 -0.225 -0.255 RESID 21 (L): 0.233 -0.368 ----- 1.681 -0.472 -0.647 RESID 22 (R): 5.681 0.190 ----- -0.295 0.918 1.717 RESID 23 (P): ----- -0.132 ----- -0.808 -0.413 ----- RESID 24 (G): 4.120 ----- ----- 1.389 ----- 1.015 RESID 25 (G): 0.340 ----- ----- -0.265 ----- 0.865 RESID 26 (K): -2.329 -0.248 ----- 0.547 1.186 0.339 RESID 27 (K): -1.239 -0.252 ----- 1.927 -1.115 -0.073 RESID 28 (Q): 5.599 0.419 ----- -0.280 3.185 0.192 RESID 29 (Y): -0.143 -0.768 ----- 2.099 -2.296 -0.816 RESID 30 (K): -2.924 0.317 ----- -1.222 2.325 1.438 RESID 31 (L): 3.390 0.071 ----- 0.984 -0.715 1.120 RESID 32 (K): -2.850 0.207 ----- -0.594 -0.222 -0.187 RESID 33 (H): 2.610 -0.075 ----- 3.450 2.268 0.210 RESID 34 (I): -1.468 -0.107 ----- -1.050 -0.734 0.328 RESID 35 (V): 3.031 -0.143 ----- -0.174 0.902 -0.773 RESID 36 (W): -2.212 -0.003 ----- -0.024 -0.809 0.756 RESID 37 (A): 0.254 -0.206 ----- -0.134 -0.649 0.249 RESID 38 (S): -2.197 -0.128 ----- 1.216 -0.151 0.439 RESID 39 (R): -1.863 0.113 ----- -0.289 0.308 0.216 RESID 40 (E): 1.647 -0.009 ----- -0.446 0.997 0.686 RESID 41 (L): -3.172 -0.121 ----- 0.233 -1.798 -0.214 RESID 42 (E): -1.441 0.024 ----- 0.387 0.374 -0.252 RESID 43 (R): 0.890 0.052 ----- 0.237 -0.400 0.332 RESID 44 (F): -0.374 -0.010 ----- 0.373 1.078 -0.101 RESID 45 (A): -1.086 0.080 ----- 0.056 -0.745 0.276 RESID 46 (V): 0.742 -0.042 ----- -0.278 0.244 0.090 RESID 47 (N): -1.323 -0.080 ----- -1.863 0.440 -0.488 RESID 48 (P): ----- -0.172 ----- 0.107 -0.271 ----- RESID 49 (G): 1.482 ----- ----- 1.483 ----- 0.455 RESID 50 (L): 2.285 -0.364 ----- 3.166 0.286 0.485 RESID 51 (L): -3.971 -0.332 ----- 1.042 -1.213 0.049 RESID 52 (E): -3.623 -0.132 ----- 0.655 1.591 -0.800 RESID 53 (T): 14.106 0.052 ----- -1.803 1.264 -0.166 RESID 54 (S): -2.050 -0.096 ----- 0.608 -0.109 0.431 RESID 55 (E): -0.520 -0.238 ----- 0.890 -0.229 0.542 RESID 56 (G): 2.812 ----- ----- 0.504 ----- 0.408 RESID 57 (C): -1.677 -0.070 ----- 0.950 20.105 0.201 RESID 58 (R): -0.788 -0.173 ----- -0.154 -0.461 0.818 RESID 59 (Q): 1.886 -0.047 ----- 0.663 -0.354 0.386 RESID 60 (I): 0.599 -0.140 ----- 0.717 -0.214 0.667 RESID 61 (L): -1.311 -0.224 ----- 1.104 -0.874 -0.169 RESID 62 (G): -3.080 ----- ----- -0.019 ----- -0.639 RESID 63 (Q): 1.418 -0.252 ----- 1.195 0.535 0.076 RESID 64 (L): -3.101 0.176 ----- -0.294 2.347 0.924 RESID 65 (Q): -1.093 -0.115 ----- 0.466 -0.960 -0.471 RESID 66 (P): ----- 0.038 ----- 1.223 0.146 ----- RESID 67 (S): -2.775 0.156 ----- -0.495 0.948 0.270 RESID 68 (L): -0.540 0.013 ----- 0.047 0.370 -0.351 RESID 69 (Q): -2.584 0.021 ----- 0.242 -0.654 -0.141 RESID 70 (T): -4.688 -0.056 ----- -0.356 -0.131 -0.239 RESID 71 (G): -1.926 ----- ----- 1.218 ----- 0.219 RESID 72 (S): -0.064 -0.037 ----- 0.391 -0.856 0.192 RESID 73 (E): 3.391 0.063 ----- -0.785 -0.332 0.085 RESID 74 (E): 1.130 -0.137 ----- 0.842 -0.199 0.799 RESID 75 (L): 0.328 0.050 ----- -0.165 -0.761 0.383 RESID 76 (R): -0.194 -0.089 ----- 0.612 -0.634 -0.639 RESID 77 (S): -2.207 0.091 ----- 0.589 -0.246 0.347 RESID 78 (L): 2.784 0.150 ----- 0.930 0.798 0.560 RESID 79 (Y): 0.541 -0.341 ----- 0.751 1.038 0.422 RESID 80 (N): -0.789 -0.233 ----- -0.606 -0.409 0.751 RESID 81 (T): -2.987 -0.300 ----- 0.480 0.018 -0.114 RESID 82 (I): -0.129 -0.061 ----- -1.205 -0.949 -0.636 RESID 83 (A): 3.453 -0.013 ----- 0.612 -0.046 1.064 RESID 84 (V): -1.443 -0.345 ----- 1.053 -0.764 0.450 RESID 85 (L): 0.911 -0.134 ----- -0.486 0.190 -0.089 RESID 86 (Y): -0.505 -0.114 ----- 1.258 0.029 0.536 RESID 87 (C): 0.377 -0.215 ----- 2.160 20.188 -0.532 RESID 88 (V): 0.575 0.076 ----- 0.490 0.148 0.952 RESID 89 (H): 5.171 0.375 ----- 0.672 0.140 1.596 RESID 90 (Q): -0.960 0.034 ----- 0.481 1.771 0.685 RESID 91 (R): -0.056 0.155 ----- -0.324 -1.422 0.309 RESID 92 (I): 0.498 -0.145 ----- -0.322 0.366 0.284 RESID 93 (D): 1.016 -0.337 ----- 1.905 -2.132 -0.020 RESID 94 (V): -3.573 0.091 ----- -0.186 1.139 -0.466 RESID 95 (K): -0.090 0.049 ----- -0.586 0.493 0.459 RESID 96 (D): -2.260 0.237 ----- 0.058 1.419 -0.322 RESID 97 (T): -4.236 -0.429 ----- 0.565 1.435 -1.044 RESID 98 (K): -1.081 0.013 ----- -0.182 -0.214 -0.071 RESID 99 (E): 0.610 0.054 ----- 0.247 0.697 -0.350 RESID 100 (A): -2.354 0.246 ----- 0.494 1.342 -0.234 RESID 101 (L): -1.102 -0.062 ----- 0.488 0.422 0.363 RESID 102 (D): 0.720 -0.027 ----- -0.257 -0.657 0.670 RESID 103 (K): -0.586 0.005 ----- -1.056 -0.980 0.526 RESID 104 (I): 1.041 0.086 ----- -0.533 -0.340 0.414 RESID 105 (E): 1.086 -0.232 ----- 0.386 3.042 0.312 RESID 106 (E): -0.189 0.066 ----- -0.442 0.158 0.144 RESID 107 (E): 0.407 -0.003 ----- -0.191 0.306 0.013 RESID 108 (Q): 1.164 -0.039 ----- 0.250 0.148 0.607 RESID 109 (N): -0.920 0.077 ----- -1.174 -0.105 0.673 RESID 110 (K): 0.350 0.213 ----- -1.287 0.191 -0.097 RESID 111 (S): 0.924 0.125 ----- -1.486 0.347 0.220 RESID 112 (K): 0.835 0.192 ----- -1.798 0.286 0.420 RESID 113 (K): 1.697 0.057 ----- -0.054 0.485 0.381 RESID 114 (K): 3.846 0.118 ----- -1.260 0.089 0.615 RESID 115 (A): 4.349 -0.249 ----- 1.103 0.651 0.784 RESID 116 (Q): 1.638 -0.194 ----- 0.430 ----- 0.534 RESID 117 (Q): 1.401 0.178 ----- -1.799 1.467 -0.315 RESID 118 (A): 1.467 0.123 ----- -1.167 1.017 -0.063 RESID 119 (A): 2.532 -0.147 ----- 0.617 2.020 -0.044 RESID 120 (A): 0.732 -0.102 ----- 0.481 -0.937 0.759 RESID 121 (D): -1.470 -0.153 ----- 0.002 -0.299 -0.158 RESID 122 (T): -0.666 0.108 ----- -0.671 0.332 0.091 RESID 123 (G): -3.488 ----- ----- 0.646 ----- -0.323 RESID 124 (N): -0.955 -0.063 ----- 2.149 -2.816 0.193 RESID 125 (N): 0.198 0.036 ----- -0.795 0.376 -0.004 RESID 126 (S): -3.671 -0.204 ----- 1.543 -0.852 0.122 RESID 127 (Q): 0.320 -0.081 ----- 0.278 0.017 0.035 RESID 128 (V): -2.972 -0.246 ----- 1.052 -1.493 -0.269 RESID 129 (S): -2.710 -0.597 ----- 1.044 -0.269 -0.193 RESID 130 (Q): -3.009 -0.126 ----- 0.702 1.741 -0.619 RESID 131 (N): 1.639 -0.104 ----- 1.240 ----- 0.631 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 126 Average Difference: 0.040 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 138 Average Difference: 0.037 +/- 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: 1.035 ppm Count: 129 Average Difference: -0.217 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 2.828 ppm Count: 118 Average Difference: -0.478 +/- 2.799 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 126 Average Difference: -0.169 +/- 0.504 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 124.835 -0.993 RESID 3 (A): HA 4.328 4.328 4.388 -0.060 RESID 3 (A): CA 52.537 52.537 51.819 0.718 RESID 3 (A): CB 17.251 17.251 19.942 -2.691 RESID 3 (A): H 8.183 8.183 8.225 -0.042 RESID 4 (R): N 120.165 120.165 122.072 -1.907 RESID 4 (R): HA 4.256 4.256 4.098 0.158 RESID 4 (R): CA 55.965 55.965 56.597 -0.632 RESID 4 (R): CB 30.961 30.961 29.633 1.328 RESID 4 (R): H 8.429 8.429 8.534 -0.105 RESID 5 (A): N 125.165 125.165 129.224 -4.059 RESID 5 (A): HA 4.282 4.282 4.622 -0.340 RESID 5 (A): CA 52.371 52.371 51.524 0.847 RESID 5 (A): CB 19.672 19.672 20.115 -0.443 RESID 5 (A): H 8.370 8.370 8.530 -0.160 RESID 6 (S): N 114.540 114.540 118.406 -3.866 RESID 6 (S): HA 4.479 4.479 4.619 -0.140 RESID 6 (S): CA 57.804 57.804 57.825 -0.021 RESID 6 (S): CB 64.034 64.034 63.880 0.154 RESID 6 (S): H 8.134 8.134 8.254 -0.120 RESID 7 (V): N 121.415 121.415 124.539 -3.124 RESID 7 (V): HA 3.617 3.617 4.159 -0.542 RESID 7 (V): CA 65.711 65.711 62.395 3.316 RESID 7 (V): CB 31.936 31.936 32.542 -0.606 RESID 7 (V): H 8.119 8.119 8.514 -0.395 RESID 8 (L): N 115.478 115.478 119.536 -4.058 RESID 8 (L): HA 4.932 4.932 4.593 0.339 RESID 8 (L): CA 52.507 52.507 53.822 -1.315 RESID 8 (L): CB 44.303 44.303 43.221 1.083 RESID 8 (L): H 7.382 7.382 7.715 -0.333 RESID 9 (S): N 118.290 118.290 117.756 0.534 RESID 9 (S): HA 4.606 4.606 4.671 -0.065 RESID 9 (S): CA 57.197 57.197 57.465 -0.268 RESID 9 (S): CB 65.426 65.426 65.717 -0.291 RESID 9 (S): H 9.166 9.166 8.797 0.369 RESID 10 (G): N 109.228 109.228 108.725 0.503 RESID 10 (G): CA 47.674 47.674 47.002 0.672 RESID 10 (G): H 8.959 8.959 8.650 0.309 RESID 11 (G): N 111.102 111.102 109.887 1.215 RESID 11 (G): CA 46.661 46.661 46.446 0.215 RESID 11 (G): H 8.782 8.782 7.836 0.946 RESID 12 (E): N 120.165 120.165 122.097 -1.932 RESID 12 (E): HA 3.950 3.950 4.044 -0.094 RESID 12 (E): CA 59.096 59.096 58.638 0.458 RESID 12 (E): CB 31.290 31.290 29.549 1.741 RESID 12 (E): H 7.751 7.751 7.520 0.231 RESID 13 (L): N 121.415 121.415 121.766 -0.351 RESID 13 (L): HA 4.108 4.108 3.998 0.110 RESID 13 (L): CA 58.062 58.062 58.458 -0.396 RESID 13 (L): CB 40.936 40.936 41.852 -0.916 RESID 13 (L): H 8.340 8.340 8.431 -0.091 RESID 14 (D): N 116.415 116.415 118.896 -2.481 RESID 14 (D): HA 4.393 4.393 4.365 0.028 RESID 14 (D): CA 57.136 57.136 57.491 -0.355 RESID 14 (D): CB 41.086 41.086 40.706 0.379 RESID 14 (D): H 7.574 7.574 7.762 -0.188 RESID 15 (K): N 115.478 115.478 120.064 -4.586 RESID 15 (K): HA 4.046 4.046 4.109 -0.063 RESID 15 (K): CA 58.402 58.402 59.337 -0.936 RESID 15 (K): CB 32.359 32.359 32.341 0.018 RESID 15 (K): H 7.117 7.117 7.450 -0.333 RESID 16 (W): N 121.693 121.693 121.123 0.570 RESID 16 (W): HA 4.025 4.025 4.090 -0.065 RESID 16 (W): CA 60.286 60.286 60.901 -0.616 RESID 16 (W): CB 31.113 31.113 29.481 1.632 RESID 16 (W): H 8.646 8.646 8.659 -0.013 RESID 17 (E): N 127.710 127.710 115.698 12.012 RESID 17 (E): HA 4.691 4.691 4.376 0.315 RESID 17 (E): CA 56.769 56.769 58.509 -1.740 RESID 17 (E): CB 29.745 29.745 29.495 0.250 RESID 17 (E): H 7.571 7.571 8.035 -0.464 RESID 18 (K): N 115.790 115.790 118.827 -3.037 RESID 18 (K): HA 4.497 4.497 4.186 0.311 RESID 18 (K): CA 55.569 55.569 57.552 -1.983 RESID 18 (K): CB 33.939 33.939 33.385 0.554 RESID 18 (K): H 7.456 7.456 7.547 -0.091 RESID 19 (I): N 124.228 124.228 119.789 4.439 RESID 19 (I): HA 3.557 3.557 3.731 -0.174 RESID 19 (I): CA 63.120 63.120 63.354 -0.234 RESID 19 (I): CB 38.182 38.182 37.559 0.623 RESID 19 (I): H 7.633 7.633 8.003 -0.370 RESID 20 (R): N 125.790 125.790 124.957 0.833 RESID 20 (R): HA 4.428 4.428 4.513 -0.085 RESID 20 (R): CA 56.495 56.495 55.491 1.004 RESID 20 (R): CB 31.537 31.537 31.779 -0.242 RESID 20 (R): H 8.031 8.031 7.855 0.176 RESID 21 (L): N 120.165 120.165 120.851 -0.686 RESID 21 (L): HA 3.446 3.446 3.783 -0.337 RESID 21 (L): CA 58.235 58.235 57.136 1.099 RESID 21 (L): CB 41.535 41.535 42.048 -0.513 RESID 21 (L): H 7.810 7.810 8.075 -0.265 RESID 22 (R): N 119.540 119.540 115.080 4.460 RESID 22 (R): HA 4.845 4.845 4.681 0.164 RESID 22 (R): CA 52.844 52.844 53.730 -0.886 RESID 22 (R): CB 31.617 31.617 32.528 -0.911 RESID 22 (R): H 8.974 8.974 7.645 1.329 RESID 23 (P): HA 4.360 4.360 4.565 -0.205 RESID 23 (P): CA 63.436 63.436 64.114 -0.678 RESID 23 (P): CB 31.565 31.565 32.330 -0.764 RESID 24 (G): N 112.665 112.665 106.720 5.945 RESID 24 (G): CA 45.805 45.805 44.677 1.128 RESID 24 (G): H 9.138 9.138 8.093 1.045 RESID 25 (G): N 107.978 107.978 107.479 0.499 RESID 25 (G): CA 44.572 44.572 44.355 0.217 RESID 25 (G): H 8.134 8.134 7.317 0.817 RESID 26 (K): N 117.665 117.665 118.523 -0.858 RESID 26 (K): HA 4.264 4.264 4.395 -0.131 RESID 26 (K): CA 56.853 56.853 56.009 0.844 RESID 26 (K): CB 34.056 34.056 33.699 0.357 RESID 26 (K): H 8.665 8.665 8.295 0.370 RESID 27 (K): N 117.925 117.925 122.773 -4.848 RESID 27 (K): HA 4.311 4.311 4.107 0.204 RESID 27 (K): CA 57.211 57.211 56.733 0.478 RESID 27 (K): CB 33.878 33.878 32.911 0.967 RESID 27 (K): H 7.817 7.817 7.827 -0.010 RESID 28 (Q): N 122.978 122.978 123.333 -0.355 RESID 28 (Q): HA 4.816 4.816 4.385 0.431 RESID 28 (Q): CA 54.473 54.473 55.491 -1.018 RESID 28 (Q): CB 34.054 34.054 30.057 3.997 RESID 28 (Q): H 8.458 8.458 8.213 0.245 RESID 29 (Y): N 119.540 119.540 119.697 -0.157 RESID 29 (Y): HA 3.732 3.732 4.475 -0.743 RESID 29 (Y): CA 61.010 61.010 58.721 2.289 RESID 29 (Y): CB 37.216 37.216 39.548 -2.332 RESID 29 (Y): H 7.824 7.824 8.464 -0.640 RESID 30 (K): N 117.978 117.978 120.718 -2.740 RESID 30 (K): HA 5.216 5.216 4.853 0.363 RESID 30 (K): CA 54.065 54.065 55.055 -0.990 RESID 30 (K): CB 38.588 38.588 35.945 2.643 RESID 30 (K): H 10.610 10.610 9.206 1.404 RESID 31 (L): N 128.602 128.602 125.418 3.184 RESID 31 (L): HA 4.181 4.181 4.142 0.039 RESID 31 (L): CA 59.234 59.234 57.995 1.240 RESID 31 (L): CB 41.002 41.002 41.743 -0.741 RESID 31 (L): H 9.991 9.991 8.885 1.106 RESID 32 (K): N 115.165 115.165 118.302 -3.137 RESID 32 (K): HA 4.145 4.145 3.923 0.222 RESID 32 (K): CA 59.097 59.097 59.646 -0.549 RESID 32 (K): CB 31.559 31.559 31.865 -0.306 RESID 32 (K): H 8.399 8.399 8.612 -0.213 RESID 33 (H): N 119.540 119.540 117.434 2.106 RESID 33 (H): HA 4.604 4.604 4.724 -0.120 RESID 33 (H): CA 62.891 62.891 59.506 3.385 RESID 33 (H): CB 32.784 32.784 30.653 2.131 RESID 33 (H): H 8.193 8.193 7.950 0.243 RESID 34 (I): N 119.540 119.540 121.031 -1.491 RESID 34 (I): HA 3.794 3.794 3.762 0.032 RESID 34 (I): CA 63.848 63.848 65.351 -1.503 RESID 34 (I): CB 36.979 36.979 37.719 -0.740 RESID 34 (I): H 7.898 7.898 7.603 0.295 RESID 35 (V): N 122.040 122.040 119.841 2.199 RESID 35 (V): HA 3.612 3.612 3.638 -0.026 RESID 35 (V): CA 66.746 66.746 66.752 -0.006 RESID 35 (V): CB 32.142 32.142 31.834 0.308 RESID 35 (V): H 7.706 7.706 8.631 -0.925 RESID 36 (W): N 119.986 119.986 122.224 -2.238 RESID 36 (W): HA 4.233 4.233 4.247 -0.014 RESID 36 (W): CA 62.110 62.110 61.923 0.187 RESID 36 (W): CB 28.412 28.412 29.478 -1.066 RESID 36 (W): H 8.452 8.452 7.736 0.716 RESID 37 (A): N 120.478 120.478 120.297 0.181 RESID 37 (A): HA 3.390 3.390 3.682 -0.292 RESID 37 (A): CA 55.113 55.113 55.225 -0.112 RESID 37 (A): CB 17.430 17.430 18.340 -0.910 RESID 37 (A): H 8.311 8.311 8.431 -0.120 RESID 38 (S): N 111.415 111.415 114.530 -3.115 RESID 38 (S): HA 3.906 3.906 3.984 -0.078 RESID 38 (S): CA 62.801 62.801 61.422 1.379 RESID 38 (S): CB 62.829 62.829 63.089 -0.260 RESID 38 (S): H 8.259 8.259 7.792 0.467 RESID 39 (R): N 119.852 119.852 121.836 -1.984 RESID 39 (R): HA 4.146 4.146 3.922 0.224 RESID 39 (R): CA 58.410 58.410 59.218 -0.808 RESID 39 (R): CB 30.008 30.008 30.186 -0.177 RESID 39 (R): H 7.559 7.559 7.417 0.142 RESID 40 (E): N 121.102 121.102 119.474 1.628 RESID 40 (E): HA 3.787 3.787 3.568 0.219 RESID 40 (E): CA 58.281 58.281 58.946 -0.665 RESID 40 (E): CB 29.674 29.674 28.529 1.145 RESID 40 (E): H 8.222 8.222 7.525 0.697 RESID 41 (L): N 117.040 117.040 119.776 -2.736 RESID 41 (L): HA 3.953 3.953 3.984 -0.031 RESID 41 (L): CA 58.323 58.323 57.893 0.430 RESID 41 (L): CB 40.180 40.180 41.814 -1.634 RESID 41 (L): H 8.016 8.016 8.131 -0.115 RESID 42 (E): N 117.352 117.352 118.628 -1.276 RESID 42 (E): HA 4.127 4.127 4.000 0.127 RESID 42 (E): CA 59.571 59.571 59.176 0.395 RESID 42 (E): CB 29.665 29.665 29.123 0.541 RESID 42 (E): H 7.559 7.559 7.589 -0.030 RESID 43 (R): N 119.540 119.540 118.675 0.865 RESID 43 (R): HA 4.042 4.042 3.989 0.053 RESID 43 (R): CA 58.490 58.490 58.416 0.074 RESID 43 (R): CB 29.665 29.665 30.017 -0.352 RESID 43 (R): H 7.647 7.647 7.197 0.450 RESID 44 (F): N 117.665 117.665 118.013 -0.348 RESID 44 (F): HA 4.614 4.614 4.682 -0.068 RESID 44 (F): CA 57.358 57.358 56.057 1.301 RESID 44 (F): CB 39.166 39.166 38.024 1.142 RESID 44 (F): H 7.529 7.529 7.511 0.018 RESID 45 (A): N 118.915 118.915 120.087 -1.172 RESID 45 (A): HA 4.015 4.015 3.933 0.082 RESID 45 (A): CA 53.414 53.414 53.364 0.051 RESID 45 (A): CB 16.279 16.279 17.045 -0.766 RESID 45 (A): H 7.928 7.928 7.742 0.186 RESID 46 (V): N 119.540 119.540 118.783 0.757 RESID 46 (V): HA 4.095 4.095 4.135 -0.040 RESID 46 (V): CA 60.821 60.821 61.144 -0.323 RESID 46 (V): CB 33.366 33.366 32.708 0.658 RESID 46 (V): H 7.765 7.765 7.662 0.103 RESID 47 (N): N 125.790 125.790 127.329 -1.539 RESID 47 (N): HA 4.646 4.646 4.705 -0.059 RESID 47 (N): CA 50.997 50.997 52.406 -1.409 RESID 47 (N): CB 39.086 39.086 38.971 0.115 RESID 47 (N): H 8.399 8.399 8.888 -0.489 RESID 48 (P): HA 4.222 4.222 4.404 -0.182 RESID 48 (P): CA 64.314 64.314 64.579 -0.264 RESID 48 (P): CB 31.740 31.740 31.903 -0.163 RESID 49 (G): N 108.290 108.290 107.360 0.930 RESID 49 (G): CA 46.530 46.530 46.051 0.479 RESID 49 (G): H 8.620 8.620 8.351 0.269 RESID 50 (L): N 121.728 121.728 119.843 1.885 RESID 50 (L): HA 4.146 4.146 4.286 -0.140 RESID 50 (L): CA 57.241 57.241 56.190 1.051 RESID 50 (L): CB 41.563 41.563 42.087 -0.524 RESID 50 (L): H 7.765 7.765 7.350 0.415 RESID 51 (L): N 112.040 112.040 118.282 -6.242 RESID 51 (L): HA 4.238 4.238 4.237 0.000 RESID 51 (L): CA 56.507 56.507 56.423 0.084 RESID 51 (L): CB 42.490 42.490 42.460 0.030 RESID 51 (L): H 7.412 7.412 7.475 -0.063 RESID 52 (E): N 114.540 114.540 113.852 0.688 RESID 52 (E): HA 4.055 4.055 4.290 -0.235 RESID 52 (E): CA 58.384 58.384 55.456 2.928 RESID 52 (E): CB 31.058 31.058 28.881 2.177 RESID 52 (E): H 7.500 7.500 7.523 -0.023 RESID 53 (T): N 122.978 122.978 114.037 8.941 RESID 53 (T): HA 4.402 4.402 4.281 0.121 RESID 53 (T): CA 58.306 58.306 59.957 -1.651 RESID 53 (T): CB 73.222 73.222 70.548 2.674 RESID 53 (T): H 7.235 7.235 7.278 -0.043 RESID 54 (S): N 119.228 119.228 123.269 -4.041 RESID 54 (S): HA 4.043 4.043 4.261 -0.218 RESID 54 (S): CA 62.657 62.657 60.990 1.667 RESID 54 (S): CB 62.562 62.562 63.097 -0.535 RESID 54 (S): H 9.313 9.313 8.790 0.523 RESID 55 (E): N 121.233 121.233 121.032 0.201 RESID 55 (E): HA 4.069 4.069 4.383 -0.314 RESID 55 (E): CA 59.675 59.675 58.650 1.025 RESID 55 (E): CB 28.999 28.999 29.735 -0.736 RESID 55 (E): H 8.975 8.975 7.649 1.326 RESID 56 (G): N 110.790 110.790 108.182 2.608 RESID 56 (G): CA 47.866 47.866 46.901 0.966 RESID 56 (G): H 8.517 8.517 8.168 0.350 RESID 57 (C): N 118.602 118.602 119.813 -1.211 RESID 57 (C): HA 4.020 4.020 4.235 -0.215 RESID 57 (C): CA 64.602 64.602 63.207 1.395 RESID 57 (C): CB 47.795 47.795 27.557 20.238 RESID 57 (C): H 8.122 8.122 8.026 0.096 RESID 58 (R): N 119.540 119.540 119.655 -0.115 RESID 58 (R): HA 3.550 3.550 3.832 -0.282 RESID 58 (R): CA 59.707 59.707 59.451 0.256 RESID 58 (R): CB 29.449 29.449 29.801 -0.352 RESID 58 (R): H 8.488 8.488 7.725 0.763 RESID 59 (Q): N 119.852 119.852 117.106 2.746 RESID 59 (Q): HA 4.052 4.052 4.149 -0.097 RESID 59 (Q): CA 59.400 59.400 58.586 0.814 RESID 59 (Q): CB 28.234 28.234 28.068 0.166 RESID 59 (Q): H 8.016 8.016 7.661 0.355 RESID 60 (I): N 120.790 120.790 120.032 0.758 RESID 60 (I): HA 3.611 3.611 3.738 -0.127 RESID 60 (I): CA 65.590 65.590 64.805 0.785 RESID 60 (I): CB 37.850 37.850 37.969 -0.119 RESID 60 (I): H 8.163 8.163 7.787 0.376 RESID 61 (L): N 118.915 118.915 119.843 -0.928 RESID 61 (L): HA 3.895 3.895 4.092 -0.197 RESID 61 (L): CA 58.654 58.654 58.105 0.548 RESID 61 (L): CB 40.776 40.776 40.995 -0.219 RESID 61 (L): H 8.370 8.370 7.715 0.655 RESID 62 (G): N 104.332 104.332 106.020 -1.688 RESID 62 (G): CA 47.184 47.184 47.003 0.181 RESID 62 (G): H 7.883 7.883 8.061 -0.178 RESID 63 (Q): N 119.852 119.852 119.000 0.852 RESID 63 (Q): HA 4.152 4.152 4.547 -0.395 RESID 63 (Q): CA 57.994 57.994 56.523 1.471 RESID 63 (Q): CB 29.199 29.199 29.340 -0.141 RESID 63 (Q): H 7.795 7.795 7.983 -0.188 RESID 64 (L): N 117.040 117.040 121.815 -4.775 RESID 64 (L): HA 4.281 4.281 4.011 0.270 RESID 64 (L): CA 56.101 56.101 57.398 -1.297 RESID 64 (L): CB 44.243 44.243 42.011 2.232 RESID 64 (L): H 8.252 8.252 8.041 0.211 RESID 65 (Q): N 118.915 118.915 119.608 -0.693 RESID 65 (Q): HA 3.779 3.779 3.910 -0.131 RESID 65 (Q): CA 61.547 61.547 61.131 0.416 RESID 65 (Q): CB 25.864 25.864 26.847 -0.983 RESID 65 (Q): H 8.104 8.104 8.548 -0.444 RESID 66 (P): HA 4.383 4.383 4.332 0.051 RESID 66 (P): CA 65.917 65.917 64.734 1.183 RESID 66 (P): CB 31.099 31.099 31.173 -0.074 RESID 67 (S): N 111.415 111.415 114.243 -2.828 RESID 67 (S): HA 4.493 4.493 4.320 0.173 RESID 67 (S): CA 59.696 59.696 60.486 -0.790 RESID 67 (S): CB 64.031 64.031 63.125 0.906 RESID 67 (S): H 7.824 7.824 7.414 0.410 RESID 68 (L): N 121.102 121.102 122.104 -1.002 RESID 68 (L): HA 3.816 3.816 3.781 0.035 RESID 68 (L): CA 57.948 57.948 58.076 -0.128 RESID 68 (L): CB 41.769 41.769 41.343 0.426 RESID 68 (L): H 7.647 7.647 7.997 -0.350 RESID 69 (Q): N 116.415 116.415 119.366 -2.951 RESID 69 (Q): HA 4.069 4.069 4.041 0.028 RESID 69 (Q): CA 58.470 58.470 58.327 0.143 RESID 69 (Q): CB 28.428 28.428 28.898 -0.470 RESID 69 (Q): H 8.060 8.060 8.306 -0.246 RESID 70 (T): N 106.728 106.728 112.374 -5.646 RESID 70 (T): HA 4.481 4.481 4.540 -0.059 RESID 70 (T): CA 61.291 61.291 61.475 -0.184 RESID 70 (T): CB 69.415 69.415 69.204 0.211 RESID 70 (T): H 7.515 7.515 7.600 -0.085 RESID 71 (G): N 109.540 109.540 109.739 -0.199 RESID 71 (G): CA 45.553 45.553 44.303 1.250 RESID 71 (G): H 7.692 7.692 7.376 0.316 RESID 72 (S): N 114.540 114.540 118.437 -3.897 RESID 72 (S): HA 4.625 4.625 4.590 0.035 RESID 72 (S): CA 57.319 57.319 57.158 0.161 RESID 72 (S): CB 64.599 64.599 64.852 -0.253 RESID 72 (S): H 8.045 8.045 8.039 0.006 RESID 73 (E): N 124.228 124.228 120.616 3.612 RESID 73 (E): HA 4.087 4.087 3.993 0.094 RESID 73 (E): CA 59.380 59.380 59.931 -0.551 RESID 73 (E): CB 29.302 29.302 29.564 -0.262 RESID 73 (E): H 9.092 9.092 8.977 0.115 RESID 74 (E): N 120.165 120.165 119.369 0.796 RESID 74 (E): HA 4.289 4.289 4.358 -0.069 RESID 74 (E): CA 60.228 60.228 59.612 0.616 RESID 74 (E): CB 29.462 29.462 29.673 -0.211 RESID 74 (E): H 8.665 8.665 7.776 0.889 RESID 75 (L): N 121.415 121.415 120.830 0.585 RESID 75 (L): HA 4.161 4.161 3.961 0.200 RESID 75 (L): CA 57.953 57.953 58.615 -0.662 RESID 75 (L): CB 41.268 41.268 41.962 -0.694 RESID 75 (L): H 7.765 7.765 7.705 0.060 RESID 76 (R): N 119.228 119.228 118.709 0.519 RESID 76 (R): HA 3.933 3.933 3.905 0.028 RESID 76 (R): CA 59.682 59.682 60.204 -0.522 RESID 76 (R): CB 29.197 29.197 30.179 -0.982 RESID 76 (R): H 7.868 7.868 8.363 -0.495 RESID 77 (S): N 114.228 114.228 115.756 -1.528 RESID 77 (S): HA 4.263 4.263 4.137 0.126 RESID 77 (S): CA 62.668 62.668 62.605 0.063 RESID 77 (S): CB 62.849 62.849 63.019 -0.170 RESID 77 (S): H 8.576 8.576 8.060 0.516 RESID 78 (L): N 125.790 125.790 123.572 2.218 RESID 78 (L): HA 4.421 4.421 4.313 0.108 RESID 78 (L): CA 58.962 58.962 58.169 0.793 RESID 78 (L): CB 42.043 42.043 41.297 0.746 RESID 78 (L): H 8.458 8.458 8.138 0.320 RESID 79 (Y): N 119.852 119.852 119.579 0.273 RESID 79 (Y): HA 3.661 3.661 4.013 -0.352 RESID 79 (Y): CA 62.802 62.802 62.136 0.666 RESID 79 (Y): CB 39.194 39.194 38.212 0.981 RESID 79 (Y): H 8.694 8.694 8.583 0.111 RESID 80 (N): N 117.040 117.040 117.440 -0.400 RESID 80 (N): HA 4.284 4.284 4.488 -0.204 RESID 80 (N): CA 55.787 55.787 56.303 -0.517 RESID 80 (N): CB 37.839 37.839 38.011 -0.172 RESID 80 (N): H 8.871 8.871 8.097 0.774 RESID 81 (T): N 115.790 115.790 118.351 -2.561 RESID 81 (T): HA 3.945 3.945 4.309 -0.364 RESID 81 (T): CA 67.855 67.855 66.850 1.005 RESID 81 (T): CB 69.140 69.140 68.886 0.254 RESID 81 (T): H 8.119 8.119 8.222 -0.103 RESID 82 (I): N 121.102 121.102 121.366 -0.264 RESID 82 (I): HA 3.668 3.668 3.725 -0.057 RESID 82 (I): CA 64.520 64.520 65.675 -1.155 RESID 82 (I): CB 36.486 36.486 37.231 -0.745 RESID 82 (I): H 8.090 8.090 8.801 -0.711 RESID 83 (A): N 125.165 125.165 123.030 2.135 RESID 83 (A): HA 3.891 3.891 3.864 0.027 RESID 83 (A): CA 55.855 55.855 55.246 0.609 RESID 83 (A): CB 17.848 17.848 17.918 -0.070 RESID 83 (A): H 8.782 8.782 7.470 1.312 RESID 84 (V): N 117.665 117.665 119.024 -1.359 RESID 84 (V): HA 3.328 3.328 3.538 -0.210 RESID 84 (V): CA 67.465 67.465 66.501 0.964 RESID 84 (V): CB 30.695 30.695 31.380 -0.685 RESID 84 (V): H 7.795 7.795 7.561 0.234 RESID 85 (L): N 122.040 122.040 120.962 1.078 RESID 85 (L): HA 3.815 3.815 3.829 -0.014 RESID 85 (L): CA 58.310 58.310 58.881 -0.571 RESID 85 (L): CB 42.148 42.148 41.822 0.326 RESID 85 (L): H 8.163 8.163 8.340 -0.177 RESID 86 (Y): N 118.915 118.915 119.777 -0.862 RESID 86 (Y): HA 3.912 3.912 4.133 -0.221 RESID 86 (Y): CA 62.818 62.818 61.744 1.074 RESID 86 (Y): CB 38.287 38.287 38.288 -0.001 RESID 86 (Y): H 9.062 9.062 8.156 0.906 RESID 87 (C): N 116.102 116.102 116.868 -0.766 RESID 87 (C): HA 3.794 3.794 3.965 -0.171 RESID 87 (C): CA 65.966 65.966 64.100 1.866 RESID 87 (C): CB 46.557 46.557 26.551 20.006 RESID 87 (C): H 7.515 7.515 8.077 -0.562 RESID 88 (V): N 119.978 119.978 120.531 -0.553 RESID 88 (V): HA 3.878 3.878 3.716 0.162 RESID 88 (V): CA 66.446 66.446 66.280 0.166 RESID 88 (V): CB 31.496 31.496 31.357 0.139 RESID 88 (V): H 8.448 8.448 7.982 0.466 RESID 89 (H): N 118.915 118.915 115.393 3.522 RESID 89 (H): HA 4.875 4.875 4.622 0.253 RESID 89 (H): CA 57.120 57.120 57.369 -0.249 RESID 89 (H): CB 29.083 29.083 29.407 -0.324 RESID 89 (H): H 8.797 8.797 7.573 1.224 RESID 90 (Q): N 116.728 116.728 117.683 -0.955 RESID 90 (Q): HA 4.385 4.385 4.318 0.067 RESID 90 (Q): CA 55.289 55.289 55.057 0.232 RESID 90 (Q): CB 30.952 30.952 28.497 2.455 RESID 90 (Q): H 7.986 7.986 7.210 0.776 RESID 91 (R): N 115.165 115.165 117.028 -1.863 RESID 91 (R): HA 4.013 4.013 3.891 0.122 RESID 91 (R): CA 57.183 57.183 57.441 -0.258 RESID 91 (R): CB 26.049 26.049 28.276 -2.227 RESID 91 (R): H 7.883 7.883 7.533 0.350 RESID 92 (I): N 120.087 120.087 119.481 0.606 RESID 92 (I): HA 3.985 3.985 4.140 -0.155 RESID 92 (I): CA 60.656 60.656 61.075 -0.419 RESID 92 (I): CB 38.930 38.930 38.280 0.650 RESID 92 (I): H 8.335 8.335 8.133 0.202 RESID 93 (D): N 129.228 129.228 129.812 -0.584 RESID 93 (D): HA 4.485 4.485 4.708 -0.223 RESID 93 (D): CA 55.043 55.043 52.847 2.196 RESID 93 (D): CB 40.396 40.396 40.479 -0.083 RESID 93 (D): H 8.620 8.620 8.649 -0.029 RESID 94 (V): N 115.790 115.790 120.921 -5.131 RESID 94 (V): HA 4.633 4.633 4.472 0.161 RESID 94 (V): CA 59.120 59.120 59.993 -0.873 RESID 94 (V): CB 35.512 35.512 33.364 2.148 RESID 94 (V): H 7.751 7.751 7.681 0.070 RESID 95 (K): N 118.915 118.915 122.177 -3.262 RESID 95 (K): HA 4.393 4.393 4.082 0.311 RESID 95 (K): CA 56.671 56.671 57.935 -1.264 RESID 95 (K): CB 34.008 34.008 32.501 1.507 RESID 95 (K): H 9.239 9.239 8.753 0.486 RESID 96 (D): N 112.040 112.040 114.017 -1.977 RESID 96 (D): HA 5.562 5.562 5.095 0.467 RESID 96 (D): CA 52.829 52.829 52.868 -0.039 RESID 96 (D): CB 44.604 44.604 42.992 1.612 RESID 96 (D): H 7.412 7.412 7.600 -0.188 RESID 97 (T): N 109.540 109.540 113.161 -3.621 RESID 97 (T): HA 3.661 3.661 4.079 -0.418 RESID 97 (T): CA 65.947 65.947 66.840 -0.893 RESID 97 (T): CB 70.285 70.285 69.228 1.056 RESID 97 (T): H 7.250 7.250 8.371 -1.121 RESID 98 (K): N 121.102 121.102 122.737 -1.635 RESID 98 (K): HA 3.945 3.945 3.967 -0.022 RESID 98 (K): CA 59.628 59.628 59.732 -0.104 RESID 98 (K): CB 31.927 31.927 32.002 -0.075 RESID 98 (K): H 7.868 7.868 8.317 -0.449 RESID 99 (E): N 119.228 119.228 118.434 0.794 RESID 99 (E): HA 4.077 4.077 4.056 0.021 RESID 99 (E): CA 59.795 59.795 59.459 0.336 RESID 99 (E): CB 30.246 30.246 29.678 0.568 RESID 99 (E): H 8.384 8.384 8.819 -0.435 RESID 100 (A): N 118.915 118.915 122.289 -3.374 RESID 100 (A): HA 4.386 4.386 4.136 0.250 RESID 100 (A): CA 55.396 55.396 54.990 0.406 RESID 100 (A): CB 19.759 19.759 18.502 1.257 RESID 100 (A): H 7.382 7.382 7.360 0.022 RESID 101 (L): N 117.978 117.978 118.290 -0.312 RESID 101 (L): HA 4.020 4.020 3.843 0.177 RESID 101 (L): CA 57.975 57.975 58.370 -0.395 RESID 101 (L): CB 41.493 41.493 41.636 -0.143 RESID 101 (L): H 8.119 8.119 7.798 0.321 RESID 102 (D): N 120.478 120.478 118.679 1.799 RESID 102 (D): HA 4.367 4.367 4.301 0.066 RESID 102 (D): CA 57.352 57.352 57.505 -0.153 RESID 102 (D): CB 39.722 39.722 40.727 -1.005 RESID 102 (D): H 8.679 8.679 8.038 0.641 RESID 103 (K): N 120.165 120.165 119.067 1.098 RESID 103 (K): HA 4.164 4.164 4.135 0.029 RESID 103 (K): CA 58.364 58.364 59.318 -0.954 RESID 103 (K): CB 31.532 31.532 32.560 -1.028 RESID 103 (K): H 8.207 8.207 7.653 0.554 RESID 104 (I): N 119.852 119.852 119.174 0.678 RESID 104 (I): HA 3.810 3.810 3.795 0.015 RESID 104 (I): CA 64.608 64.608 64.785 -0.177 RESID 104 (I): CB 37.434 37.434 37.850 -0.416 RESID 104 (I): H 8.163 8.163 7.773 0.390 RESID 105 (E): N 121.415 121.415 120.692 0.723 RESID 105 (E): HA 4.035 4.035 3.959 0.076 RESID 105 (E): CA 59.634 59.634 59.640 -0.006 RESID 105 (E): CB 32.756 32.756 29.673 3.083 RESID 105 (E): H 8.001 8.001 8.335 -0.334 RESID 106 (E): N 119.228 119.228 119.170 0.058 RESID 106 (E): HA 4.090 4.090 4.069 0.021 RESID 106 (E): CA 59.267 59.267 59.464 -0.197 RESID 106 (E): CB 29.597 29.597 29.560 0.037 RESID 106 (E): H 8.031 8.031 8.063 -0.032 RESID 107 (E): N 118.915 118.915 118.364 0.551 RESID 107 (E): HA 4.073 4.073 4.201 -0.128 RESID 107 (E): CA 59.341 59.341 58.594 0.747 RESID 107 (E): CB 29.870 29.870 29.563 0.307 RESID 107 (E): H 8.016 8.016 7.668 0.348 RESID 108 (Q): N 118.290 118.290 118.403 -0.113 RESID 108 (Q): HA 4.147 4.147 4.195 -0.048 RESID 108 (Q): CA 58.407 58.407 57.899 0.508 RESID 108 (Q): CB 28.845 28.845 28.742 0.103 RESID 108 (Q): H 8.252 8.252 7.613 0.639 RESID 109 (N): N 118.290 118.290 118.713 -0.423 RESID 109 (N): HA 4.617 4.617 4.359 0.258 RESID 109 (N): CA 54.882 54.882 56.719 -1.837 RESID 109 (N): CB 38.525 38.525 38.572 -0.047 RESID 109 (N): H 8.252 8.252 8.378 -0.126 RESID 110 (K): N 120.478 120.478 119.298 1.180 RESID 110 (K): HA 4.230 4.230 4.011 0.219 RESID 110 (K): CA 58.311 58.311 59.836 -1.525 RESID 110 (K): CB 32.691 32.691 32.479 0.212 RESID 110 (K): H 8.031 8.031 7.651 0.380 RESID 111 (S): N 114.540 114.540 114.370 0.170 RESID 111 (S): HA 4.368 4.368 4.184 0.184 RESID 111 (S): CA 59.764 59.764 61.237 -1.473 RESID 111 (S): CB 63.442 63.442 63.112 0.330 RESID 111 (S): H 8.031 8.031 7.998 0.033 RESID 112 (K): N 122.040 122.040 121.489 0.551 RESID 112 (K): HA 4.245 4.245 4.176 0.069 RESID 112 (K): CA 57.329 57.329 58.471 -1.142 RESID 112 (K): CB 32.775 32.775 32.453 0.322 RESID 112 (K): H 7.957 7.957 7.933 0.024 RESID 113 (K): N 120.790 120.790 118.277 2.513 RESID 113 (K): HA 4.150 4.150 4.083 0.067 RESID 113 (K): CA 59.134 59.134 59.304 -0.170 RESID 113 (K): CB 32.766 32.766 32.587 0.179 RESID 113 (K): H 8.016 8.016 8.006 0.010 RESID 114 (K): N 121.728 121.728 117.390 4.338 RESID 114 (K): HA 4.263 4.263 4.493 -0.230 RESID 114 (K): CA 57.185 57.185 58.262 -1.077 RESID 114 (K): CB 32.857 32.857 33.005 -0.148 RESID 114 (K): H 8.119 8.119 7.588 0.531 RESID 115 (A): N 124.228 124.228 120.228 4.000 RESID 115 (A): HA 4.268 4.268 4.481 -0.213 RESID 115 (A): CA 53.035 53.035 51.930 1.105 RESID 115 (A): CB 19.038 19.038 18.487 0.551 RESID 115 (A): H 8.178 8.178 7.491 0.687 RESID 116 (Q): N 119.228 119.228 117.674 1.554 RESID 116 (Q): HA 4.248 4.248 4.380 -0.132 RESID 116 (Q): CA 56.549 56.549 56.603 -0.054 RESID 116 (Q): H 8.237 8.237 7.740 0.497 RESID 117 (Q): N 120.478 120.478 117.749 2.729 RESID 117 (Q): HA 4.269 4.269 4.341 -0.072 RESID 117 (Q): CA 56.324 56.324 57.202 -0.878 RESID 117 (Q): CB 29.606 29.606 29.028 0.578 RESID 117 (Q): H 8.266 8.266 8.298 -0.032 RESID 118 (A): N 124.852 124.852 122.554 2.298 RESID 118 (A): HA 4.276 4.276 4.581 -0.305 RESID 118 (A): CA 52.837 52.837 52.227 0.610 RESID 118 (A): CB 19.062 19.062 18.334 0.729 RESID 118 (A): H 8.266 8.266 8.289 -0.023 RESID 119 (A): N 122.978 122.978 119.171 3.807 RESID 119 (A): HA 4.294 4.294 4.455 -0.161 RESID 119 (A): CA 52.637 52.637 52.344 0.293 RESID 119 (A): CB 19.201 19.201 18.473 0.728 RESID 119 (A): H 8.163 8.163 7.846 0.317 RESID 120 (A): N 122.665 122.665 121.718 0.947 RESID 120 (A): HA 4.277 4.277 4.508 -0.231 RESID 120 (A): CA 52.736 52.736 52.357 0.379 RESID 120 (A): CB 19.167 19.167 19.922 -0.756 RESID 120 (A): H 8.163 8.163 8.002 0.161 RESID 121 (D): N 119.228 119.228 118.214 1.014 RESID 121 (D): HA 4.682 4.682 4.627 0.055 RESID 121 (D): CA 54.264 54.264 54.542 -0.278 RESID 121 (D): CB 41.128 41.128 41.661 -0.533 RESID 121 (D): H 8.252 8.252 8.141 0.111 RESID 122 (T): N 113.602 113.602 112.205 1.397 RESID 122 (T): HA 4.358 4.358 4.063 0.295 RESID 122 (T): CA 61.971 61.971 62.693 -0.722 RESID 122 (T): CB 69.586 69.586 68.610 0.976 RESID 122 (T): H 8.075 8.075 7.731 0.344 RESID 123 (G): N 110.478 110.478 106.871 3.607 RESID 123 (G): CA 45.603 45.603 45.228 0.374 RESID 123 (G): H 8.414 8.414 8.453 -0.039 RESID 124 (N): N 118.602 118.602 120.984 -2.382 RESID 124 (N): HA 4.608 4.608 4.508 0.100 RESID 124 (N): CA 54.733 54.733 53.436 1.297 RESID 124 (N): CB 38.538 38.538 38.645 -0.107 RESID 124 (N): H 8.266 8.266 8.322 -0.056 RESID 125 (N): N 119.228 119.228 121.111 -1.883 RESID 125 (N): HA 4.724 4.724 4.626 0.098 RESID 125 (N): CA 53.453 53.453 53.568 -0.115 RESID 125 (N): CB 38.813 38.813 39.083 -0.270 RESID 125 (N): H 8.443 8.443 8.247 0.196 RESID 126 (S): N 115.790 115.790 116.034 -0.244 RESID 126 (S): HA 4.388 4.388 4.421 -0.033 RESID 126 (S): CA 58.851 58.851 57.658 1.193 RESID 126 (S): CB 63.926 63.926 64.626 -0.700 RESID 126 (S): H 8.266 8.266 8.251 0.015 RESID 127 (Q): N 121.728 121.728 121.108 0.620 RESID 127 (Q): HA 4.323 4.323 4.473 -0.150 RESID 127 (Q): CA 56.223 56.223 55.300 0.923 RESID 127 (Q): CB 29.168 29.168 28.999 0.169 RESID 127 (Q): H 8.355 8.355 8.506 -0.151 RESID 128 (V): N 119.852 119.852 126.044 -6.192 RESID 128 (V): HA 4.109 4.109 3.839 0.270 RESID 128 (V): CA 62.665 62.665 63.447 -0.782 RESID 128 (V): CB 32.769 32.769 31.346 1.423 RESID 128 (V): H 7.986 7.986 8.425 -0.439 RESID 129 (S): N 117.978 117.978 121.681 -3.703 RESID 129 (S): HA 4.136 4.136 4.751 -0.615 RESID 129 (S): CA 58.404 58.404 57.272 1.132 RESID 129 (S): CB 63.755 63.755 64.554 -0.799 RESID 129 (S): H 8.252 8.252 8.271 -0.019 RESID 130 (Q): N 121.728 121.728 122.405 -0.677 RESID 130 (Q): HA 4.355 4.355 4.298 0.057 RESID 130 (Q): CA 56.150 56.150 55.933 0.217 RESID 130 (Q): CB 29.373 29.373 29.359 0.014 RESID 130 (Q): H 8.355 8.355 8.529 -0.174 RESID 131 (N): N 118.290 118.290 117.425 0.865 RESID 131 (N): HA 4.632 4.632 4.320 0.312 RESID 131 (N): CA 53.568 53.568 54.062 -0.494 RESID 131 (N): H 8.252 8.252 8.624 -0.372 N HA C CA CB H RESID 4 (R): -1.907 0.158 ----- -0.632 1.328 -0.105 RESID 5 (A): -4.059 -0.340 ----- 0.847 -0.443 -0.160 RESID 6 (S): -3.866 -0.140 ----- -0.021 0.154 -0.120 RESID 7 (V): -3.124 -0.542 ----- 3.316 -0.606 -0.395 RESID 8 (L): -4.058 0.339 ----- -1.315 1.083 -0.333 RESID 9 (S): 0.534 -0.065 ----- -0.268 -0.291 0.369 RESID 10 (G): 0.503 ----- ----- 0.672 ----- 0.309 RESID 11 (G): 1.215 ----- ----- 0.215 ----- 0.946 RESID 12 (E): -1.932 -0.094 ----- 0.458 1.741 0.231 RESID 13 (L): -0.351 0.110 ----- -0.396 -0.916 -0.091 RESID 14 (D): -2.481 0.028 ----- -0.355 0.379 -0.188 RESID 15 (K): -4.586 -0.063 ----- -0.936 0.018 -0.333 RESID 16 (W): 0.570 -0.065 ----- -0.616 1.632 -0.013 RESID 17 (E): 12.012 0.315 ----- -1.740 0.250 -0.464 RESID 18 (K): -3.037 0.311 ----- -1.983 0.554 -0.091 RESID 19 (I): 4.439 -0.174 ----- -0.234 0.623 -0.370 RESID 20 (R): 0.833 -0.085 ----- 1.004 -0.242 0.176 RESID 21 (L): -0.686 -0.337 ----- 1.099 -0.513 -0.265 RESID 22 (R): 4.460 0.164 ----- -0.886 -0.911 1.329 RESID 23 (P): ----- -0.205 ----- -0.678 -0.764 ----- RESID 24 (G): 5.945 ----- ----- 1.128 ----- 1.045 RESID 25 (G): 0.499 ----- ----- 0.217 ----- 0.817 RESID 26 (K): -0.858 -0.131 ----- 0.844 0.357 0.370 RESID 27 (K): -4.848 0.204 ----- 0.478 0.967 -0.010 RESID 28 (Q): -0.355 0.431 ----- -1.018 3.997 0.245 RESID 29 (Y): -0.157 -0.743 ----- 2.289 -2.332 -0.640 RESID 30 (K): -2.740 0.363 ----- -0.990 2.643 1.404 RESID 31 (L): 3.184 0.039 ----- 1.240 -0.741 1.106 RESID 32 (K): -3.137 0.222 ----- -0.549 -0.306 -0.213 RESID 33 (H): 2.106 -0.120 ----- 3.385 2.131 0.243 RESID 34 (I): -1.491 0.032 ----- -1.503 -0.740 0.295 RESID 35 (V): 2.199 -0.026 ----- -0.006 0.308 -0.925 RESID 36 (W): -2.238 -0.014 ----- 0.187 -1.066 0.716 RESID 37 (A): 0.181 -0.292 ----- -0.112 -0.910 -0.120 RESID 38 (S): -3.115 -0.078 ----- 1.379 -0.260 0.467 RESID 39 (R): -1.984 0.224 ----- -0.808 -0.177 0.142 RESID 40 (E): 1.628 0.219 ----- -0.665 1.145 0.697 RESID 41 (L): -2.736 -0.031 ----- 0.430 -1.634 -0.115 RESID 42 (E): -1.276 0.127 ----- 0.395 0.541 -0.030 RESID 43 (R): 0.865 0.053 ----- 0.074 -0.352 0.450 RESID 44 (F): -0.348 -0.068 ----- 1.301 1.142 0.018 RESID 45 (A): -1.172 0.082 ----- 0.051 -0.766 0.186 RESID 46 (V): 0.757 -0.040 ----- -0.323 0.658 0.103 RESID 47 (N): -1.539 -0.059 ----- -1.409 0.115 -0.489 RESID 48 (P): ----- -0.182 ----- -0.264 -0.163 ----- RESID 49 (G): 0.930 ----- ----- 0.479 ----- 0.269 RESID 50 (L): 1.885 -0.140 ----- 1.051 -0.524 0.415 RESID 51 (L): -6.242 0.000 ----- 0.084 0.030 -0.063 RESID 52 (E): 0.688 -0.235 ----- 2.928 2.177 -0.023 RESID 53 (T): 8.941 0.121 ----- -1.651 2.674 -0.043 RESID 54 (S): -4.041 -0.218 ----- 1.667 -0.535 0.523 RESID 55 (E): 0.201 -0.314 ----- 1.025 -0.736 1.326 RESID 56 (G): 2.608 ----- ----- 0.966 ----- 0.350 RESID 57 (C): -1.211 -0.215 ----- 1.395 20.238 0.096 RESID 58 (R): -0.115 -0.282 ----- 0.256 -0.352 0.763 RESID 59 (Q): 2.746 -0.097 ----- 0.814 0.166 0.355 RESID 60 (I): 0.758 -0.127 ----- 0.785 -0.119 0.376 RESID 61 (L): -0.928 -0.197 ----- 0.548 -0.219 0.655 RESID 62 (G): -1.688 ----- ----- 0.181 ----- -0.178 RESID 63 (Q): 0.852 -0.395 ----- 1.471 -0.141 -0.188 RESID 64 (L): -4.775 0.270 ----- -1.297 2.232 0.211 RESID 65 (Q): -0.693 -0.131 ----- 0.416 -0.983 -0.444 RESID 66 (P): ----- 0.051 ----- 1.183 -0.074 ----- RESID 67 (S): -2.828 0.173 ----- -0.790 0.906 0.410 RESID 68 (L): -1.002 0.035 ----- -0.128 0.426 -0.350 RESID 69 (Q): -2.951 0.028 ----- 0.143 -0.470 -0.246 RESID 70 (T): -5.646 -0.059 ----- -0.184 0.211 -0.085 RESID 71 (G): -0.199 ----- ----- 1.250 ----- 0.316 RESID 72 (S): -3.897 0.035 ----- 0.161 -0.253 0.006 RESID 73 (E): 3.612 0.094 ----- -0.551 -0.262 0.115 RESID 74 (E): 0.796 -0.069 ----- 0.616 -0.211 0.889 RESID 75 (L): 0.585 0.200 ----- -0.662 -0.694 0.060 RESID 76 (R): 0.519 0.028 ----- -0.522 -0.982 -0.495 RESID 77 (S): -1.528 0.126 ----- 0.063 -0.170 0.516 RESID 78 (L): 2.218 0.108 ----- 0.793 0.746 0.320 RESID 79 (Y): 0.273 -0.352 ----- 0.666 0.981 0.111 RESID 80 (N): -0.400 -0.204 ----- -0.517 -0.172 0.774 RESID 81 (T): -2.561 -0.364 ----- 1.005 0.254 -0.103 RESID 82 (I): -0.264 -0.057 ----- -1.155 -0.745 -0.711 RESID 83 (A): 2.135 0.027 ----- 0.609 -0.070 1.312 RESID 84 (V): -1.359 -0.210 ----- 0.964 -0.685 0.234 RESID 85 (L): 1.078 -0.014 ----- -0.571 0.326 -0.177 RESID 86 (Y): -0.862 -0.221 ----- 1.074 -0.001 0.906 RESID 87 (C): -0.766 -0.171 ----- 1.866 20.006 -0.562 RESID 88 (V): -0.553 0.162 ----- 0.166 0.139 0.466 RESID 89 (H): 3.522 0.253 ----- -0.249 -0.324 1.224 RESID 90 (Q): -0.955 0.067 ----- 0.232 2.455 0.776 RESID 91 (R): -1.863 0.122 ----- -0.258 -2.227 0.350 RESID 92 (I): 0.606 -0.155 ----- -0.419 0.650 0.202 RESID 93 (D): -0.584 -0.223 ----- 2.196 -0.083 -0.029 RESID 94 (V): -5.131 0.161 ----- -0.873 2.148 0.070 RESID 95 (K): -3.262 0.311 ----- -1.264 1.507 0.486 RESID 96 (D): -1.977 0.467 ----- -0.039 1.612 -0.188 RESID 97 (T): -3.621 -0.418 ----- -0.893 1.056 -1.121 RESID 98 (K): -1.635 -0.022 ----- -0.104 -0.075 -0.449 RESID 99 (E): 0.794 0.021 ----- 0.336 0.568 -0.435 RESID 100 (A): -3.374 0.250 ----- 0.406 1.257 0.022 RESID 101 (L): -0.312 0.177 ----- -0.395 -0.143 0.321 RESID 102 (D): 1.799 0.066 ----- -0.153 -1.005 0.641 RESID 103 (K): 1.098 0.029 ----- -0.954 -1.028 0.554 RESID 104 (I): 0.678 0.015 ----- -0.177 -0.416 0.390 RESID 105 (E): 0.723 0.076 ----- -0.006 3.083 -0.334 RESID 106 (E): 0.058 0.021 ----- -0.197 0.037 -0.032 RESID 107 (E): 0.551 -0.128 ----- 0.747 0.307 0.348 RESID 108 (Q): -0.113 -0.048 ----- 0.508 0.103 0.639 RESID 109 (N): -0.423 0.258 ----- -1.837 -0.047 -0.126 RESID 110 (K): 1.180 0.219 ----- -1.525 0.212 0.380 RESID 111 (S): 0.170 0.184 ----- -1.473 0.330 0.033 RESID 112 (K): 0.551 0.069 ----- -1.142 0.322 0.024 RESID 113 (K): 2.513 0.067 ----- -0.170 0.179 0.010 RESID 114 (K): 4.338 -0.230 ----- -1.077 -0.148 0.531 RESID 115 (A): 4.000 -0.213 ----- 1.105 0.551 0.687 RESID 116 (Q): 1.554 -0.132 ----- -0.054 ----- 0.497 RESID 117 (Q): 2.729 -0.072 ----- -0.878 0.578 -0.032 RESID 118 (A): 2.298 -0.305 ----- 0.610 0.729 -0.023 RESID 119 (A): 3.807 -0.161 ----- 0.293 0.728 0.317 RESID 120 (A): 0.947 -0.231 ----- 0.379 -0.756 0.161 RESID 121 (D): 1.014 0.055 ----- -0.278 -0.533 0.111 RESID 122 (T): 1.397 0.295 ----- -0.722 0.976 0.344 RESID 123 (G): 3.607 ----- ----- 0.374 ----- -0.039 RESID 124 (N): -2.382 0.100 ----- 1.297 -0.107 -0.056 RESID 125 (N): -1.883 0.098 ----- -0.115 -0.270 0.196 RESID 126 (S): -0.244 -0.033 ----- 1.193 -0.700 0.015 RESID 127 (Q): 0.620 -0.150 ----- 0.923 0.169 -0.151 RESID 128 (V): -6.192 0.270 ----- -0.782 1.423 -0.439 RESID 129 (S): -3.703 -0.615 ----- 1.132 -0.799 -0.019 RESID 130 (Q): -0.677 0.057 ----- 0.217 0.014 -0.174 RESID 131 (N): 0.865 0.312 ----- -0.494 ----- -0.372 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 126 Average Difference: 0.220 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 138 Average Difference: 0.000 +/- 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: 1.004 ppm Count: 129 Average Difference: -0.124 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 2.825 ppm Count: 118 Average Difference: -0.512 +/- 2.790 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 126 Average Difference: -0.155 +/- 0.465 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.263 1.579 RESID 3 (A): HA 4.328 4.328 4.418 -0.090 RESID 3 (A): CA 52.537 52.537 51.973 0.564 RESID 3 (A): CB 17.251 17.251 19.255 -2.004 RESID 3 (A): H 8.183 8.183 7.770 0.413 RESID 4 (R): N 120.165 120.165 120.748 -0.583 RESID 4 (R): HA 4.256 4.256 4.081 0.175 RESID 4 (R): CA 55.965 55.965 56.326 -0.361 RESID 4 (R): CB 30.961 30.961 29.691 1.270 RESID 4 (R): H 8.429 8.429 8.371 0.058 RESID 5 (A): N 125.165 125.165 126.162 -0.997 RESID 5 (A): HA 4.282 4.282 4.638 -0.356 RESID 5 (A): CA 52.371 52.371 51.690 0.681 RESID 5 (A): CB 19.672 19.672 21.045 -1.373 RESID 5 (A): H 8.370 8.370 7.987 0.383 RESID 6 (S): N 114.540 114.540 118.599 -4.059 RESID 6 (S): HA 4.479 4.479 4.576 -0.097 RESID 6 (S): CA 57.804 57.804 57.761 0.043 RESID 6 (S): CB 64.034 64.034 63.922 0.112 RESID 6 (S): H 8.134 8.134 8.508 -0.374 RESID 7 (V): N 121.415 121.415 120.049 1.366 RESID 7 (V): HA 3.617 3.617 4.190 -0.573 RESID 7 (V): CA 65.711 65.711 63.208 2.503 RESID 7 (V): CB 31.936 31.936 32.247 -0.311 RESID 7 (V): H 8.119 8.119 8.182 -0.063 RESID 8 (L): N 115.478 115.478 119.265 -3.787 RESID 8 (L): HA 4.932 4.932 4.726 0.206 RESID 8 (L): CA 52.507 52.507 53.233 -0.726 RESID 8 (L): CB 44.303 44.303 43.773 0.530 RESID 8 (L): H 7.382 7.382 7.606 -0.224 RESID 9 (S): N 118.290 118.290 119.484 -1.194 RESID 9 (S): HA 4.606 4.606 4.504 0.102 RESID 9 (S): CA 57.197 57.197 57.716 -0.519 RESID 9 (S): CB 65.426 65.426 65.499 -0.073 RESID 9 (S): H 9.166 9.166 8.974 0.192 RESID 10 (G): N 109.228 109.228 108.732 0.496 RESID 10 (G): CA 47.674 47.674 46.917 0.757 RESID 10 (G): H 8.959 8.959 8.719 0.240 RESID 11 (G): N 111.102 111.102 109.858 1.244 RESID 11 (G): CA 46.661 46.661 46.456 0.205 RESID 11 (G): H 8.782 8.782 7.833 0.949 RESID 12 (E): N 120.165 120.165 122.026 -1.861 RESID 12 (E): HA 3.950 3.950 4.018 -0.068 RESID 12 (E): CA 59.096 59.096 58.726 0.370 RESID 12 (E): CB 31.290 31.290 29.545 1.745 RESID 12 (E): H 7.751 7.751 7.539 0.212 RESID 13 (L): N 121.415 121.415 121.779 -0.364 RESID 13 (L): HA 4.108 4.108 4.049 0.059 RESID 13 (L): CA 58.062 58.062 58.312 -0.250 RESID 13 (L): CB 40.936 40.936 41.943 -1.006 RESID 13 (L): H 8.340 8.340 8.286 0.054 RESID 14 (D): N 116.415 116.415 118.358 -1.943 RESID 14 (D): HA 4.393 4.393 4.294 0.099 RESID 14 (D): CA 57.136 57.136 57.414 -0.278 RESID 14 (D): CB 41.086 41.086 40.872 0.214 RESID 14 (D): H 7.574 7.574 7.902 -0.328 RESID 15 (K): N 115.478 115.478 119.036 -3.558 RESID 15 (K): HA 4.046 4.046 4.157 -0.111 RESID 15 (K): CA 58.402 58.402 58.974 -0.572 RESID 15 (K): CB 32.359 32.359 32.655 -0.296 RESID 15 (K): H 7.117 7.117 7.454 -0.337 RESID 16 (W): N 121.693 121.693 121.982 -0.289 RESID 16 (W): HA 4.025 4.025 4.294 -0.269 RESID 16 (W): CA 60.286 60.286 60.808 -0.522 RESID 16 (W): CB 31.113 31.113 29.512 1.601 RESID 16 (W): H 8.646 8.646 8.562 0.084 RESID 17 (E): N 127.710 127.710 115.572 12.138 RESID 17 (E): HA 4.691 4.691 4.470 0.221 RESID 17 (E): CA 56.769 56.769 57.650 -0.881 RESID 17 (E): CB 29.745 29.745 29.673 0.072 RESID 17 (E): H 7.571 7.571 7.906 -0.335 RESID 18 (K): N 115.790 115.790 118.920 -3.130 RESID 18 (K): HA 4.497 4.497 4.423 0.074 RESID 18 (K): CA 55.569 55.569 55.213 0.356 RESID 18 (K): CB 33.939 33.939 32.312 1.627 RESID 18 (K): H 7.456 7.456 7.625 -0.169 RESID 19 (I): N 124.228 124.228 120.284 3.944 RESID 19 (I): HA 3.557 3.557 4.471 -0.914 RESID 19 (I): CA 63.120 63.120 59.567 3.553 RESID 19 (I): CB 38.182 38.182 40.591 -2.409 RESID 19 (I): H 7.633 7.633 7.233 0.400 RESID 20 (R): N 125.790 125.790 126.524 -0.734 RESID 20 (R): HA 4.428 4.428 4.492 -0.064 RESID 20 (R): CA 56.495 56.495 56.490 0.005 RESID 20 (R): CB 31.537 31.537 30.989 0.548 RESID 20 (R): H 8.031 8.031 8.735 -0.704 RESID 21 (L): N 120.165 120.165 121.466 -1.301 RESID 21 (L): HA 3.446 3.446 3.353 0.093 RESID 21 (L): CA 58.235 58.235 56.959 1.276 RESID 21 (L): CB 41.535 41.535 41.832 -0.297 RESID 21 (L): H 7.810 7.810 8.280 -0.470 RESID 22 (R): N 119.540 119.540 114.930 4.610 RESID 22 (R): HA 4.845 4.845 4.591 0.254 RESID 22 (R): CA 52.844 52.844 53.236 -0.392 RESID 22 (R): CB 31.617 31.617 32.717 -1.100 RESID 22 (R): H 8.974 8.974 7.281 1.693 RESID 23 (P): HA 4.360 4.360 4.482 -0.122 RESID 23 (P): CA 63.436 63.436 64.398 -0.962 RESID 23 (P): CB 31.565 31.565 32.103 -0.538 RESID 24 (G): N 112.665 112.665 107.748 4.917 RESID 24 (G): CA 45.805 45.805 44.670 1.135 RESID 24 (G): H 9.138 9.138 8.340 0.798 RESID 25 (G): N 107.978 107.978 107.650 0.328 RESID 25 (G): CA 44.572 44.572 44.987 -0.415 RESID 25 (G): H 8.134 8.134 7.350 0.784 RESID 26 (K): N 117.665 117.665 120.486 -2.821 RESID 26 (K): HA 4.264 4.264 4.505 -0.241 RESID 26 (K): CA 56.853 56.853 55.772 1.081 RESID 26 (K): CB 34.056 34.056 31.711 2.345 RESID 26 (K): H 8.665 8.665 8.457 0.208 RESID 27 (K): N 117.925 117.925 120.049 -2.124 RESID 27 (K): HA 4.311 4.311 4.633 -0.322 RESID 27 (K): CA 57.211 57.211 54.602 2.609 RESID 27 (K): CB 33.878 33.878 34.588 -0.710 RESID 27 (K): H 7.817 7.817 7.904 -0.087 RESID 28 (Q): N 122.978 122.978 116.871 6.107 RESID 28 (Q): HA 4.816 4.816 4.797 0.019 RESID 28 (Q): CA 54.473 54.473 54.480 -0.007 RESID 28 (Q): CB 34.054 34.054 32.557 1.497 RESID 28 (Q): H 8.458 8.458 8.224 0.234 RESID 29 (Y): N 119.540 119.540 119.809 -0.269 RESID 29 (Y): HA 3.732 3.732 4.514 -0.782 RESID 29 (Y): CA 61.010 61.010 58.659 2.351 RESID 29 (Y): CB 37.216 37.216 39.652 -2.436 RESID 29 (Y): H 7.824 7.824 8.371 -0.547 RESID 30 (K): N 117.978 117.978 120.062 -2.084 RESID 30 (K): HA 5.216 5.216 4.915 0.301 RESID 30 (K): CA 54.065 54.065 54.403 -0.338 RESID 30 (K): CB 38.588 38.588 36.559 2.029 RESID 30 (K): H 10.610 10.610 9.261 1.349 RESID 31 (L): N 128.602 128.602 124.463 4.139 RESID 31 (L): HA 4.181 4.181 4.022 0.159 RESID 31 (L): CA 59.234 59.234 58.910 0.324 RESID 31 (L): CB 41.002 41.002 41.956 -0.954 RESID 31 (L): H 9.991 9.991 9.132 0.859 RESID 32 (K): N 115.165 115.165 118.884 -3.719 RESID 32 (K): HA 4.145 4.145 3.946 0.199 RESID 32 (K): CA 59.097 59.097 59.205 -0.108 RESID 32 (K): CB 31.559 31.559 31.864 -0.305 RESID 32 (K): H 8.399 8.399 8.578 -0.179 RESID 33 (H): N 119.540 119.540 117.451 2.089 RESID 33 (H): HA 4.604 4.604 4.688 -0.084 RESID 33 (H): CA 62.891 62.891 59.359 3.532 RESID 33 (H): CB 32.784 32.784 30.645 2.139 RESID 33 (H): H 8.193 8.193 7.953 0.240 RESID 34 (I): N 119.540 119.540 120.480 -0.940 RESID 34 (I): HA 3.794 3.794 3.675 0.119 RESID 34 (I): CA 63.848 63.848 65.102 -1.254 RESID 34 (I): CB 36.979 36.979 37.576 -0.597 RESID 34 (I): H 7.898 7.898 7.561 0.337 RESID 35 (V): N 122.040 122.040 118.990 3.050 RESID 35 (V): HA 3.612 3.612 3.807 -0.195 RESID 35 (V): CA 66.746 66.746 66.621 0.125 RESID 35 (V): CB 32.142 32.142 31.371 0.771 RESID 35 (V): H 7.706 7.706 8.335 -0.629 RESID 36 (W): N 119.986 119.986 122.746 -2.760 RESID 36 (W): HA 4.233 4.233 4.224 0.009 RESID 36 (W): CA 62.110 62.110 61.944 0.166 RESID 36 (W): CB 28.412 28.412 29.138 -0.726 RESID 36 (W): H 8.452 8.452 7.612 0.840 RESID 37 (A): N 120.478 120.478 119.316 1.162 RESID 37 (A): HA 3.390 3.390 3.787 -0.397 RESID 37 (A): CA 55.113 55.113 55.175 -0.062 RESID 37 (A): CB 17.430 17.430 17.905 -0.475 RESID 37 (A): H 8.311 8.311 8.106 0.205 RESID 38 (S): N 111.415 111.415 115.627 -4.212 RESID 38 (S): HA 3.906 3.906 4.097 -0.191 RESID 38 (S): CA 62.801 62.801 62.732 0.069 RESID 38 (S): CB 62.829 62.829 63.041 -0.212 RESID 38 (S): H 8.259 8.259 7.585 0.674 RESID 39 (R): N 119.852 119.852 120.428 -0.576 RESID 39 (R): HA 4.146 4.146 4.012 0.134 RESID 39 (R): CA 58.410 58.410 58.495 -0.085 RESID 39 (R): CB 30.008 30.008 30.096 -0.088 RESID 39 (R): H 7.559 7.559 7.693 -0.134 RESID 40 (E): N 121.102 121.102 118.618 2.484 RESID 40 (E): HA 3.787 3.787 4.037 -0.250 RESID 40 (E): CA 58.281 58.281 58.078 0.203 RESID 40 (E): CB 29.674 29.674 29.313 0.361 RESID 40 (E): H 8.222 8.222 7.437 0.785 RESID 41 (L): N 117.040 117.040 121.216 -4.176 RESID 41 (L): HA 3.953 3.953 4.128 -0.175 RESID 41 (L): CA 58.323 58.323 58.157 0.166 RESID 41 (L): CB 40.180 40.180 41.937 -1.756 RESID 41 (L): H 8.016 8.016 7.978 0.038 RESID 42 (E): N 117.352 117.352 118.401 -1.049 RESID 42 (E): HA 4.127 4.127 4.132 -0.005 RESID 42 (E): CA 59.571 59.571 59.523 0.048 RESID 42 (E): CB 29.665 29.665 29.219 0.446 RESID 42 (E): H 7.559 7.559 7.760 -0.201 RESID 43 (R): N 119.540 119.540 118.473 1.067 RESID 43 (R): HA 4.042 4.042 4.038 0.004 RESID 43 (R): CA 58.490 58.490 58.173 0.317 RESID 43 (R): CB 29.665 29.665 30.049 -0.384 RESID 43 (R): H 7.647 7.647 7.809 -0.162 RESID 44 (F): N 117.665 117.665 118.572 -0.907 RESID 44 (F): HA 4.614 4.614 4.642 -0.028 RESID 44 (F): CA 57.358 57.358 57.066 0.292 RESID 44 (F): CB 39.166 39.166 38.469 0.697 RESID 44 (F): H 7.529 7.529 7.677 -0.148 RESID 45 (A): N 118.915 118.915 119.130 -0.215 RESID 45 (A): HA 4.015 4.015 3.928 0.087 RESID 45 (A): CA 53.414 53.414 53.242 0.172 RESID 45 (A): CB 16.279 16.279 16.824 -0.545 RESID 45 (A): H 7.928 7.928 7.655 0.273 RESID 46 (V): N 119.540 119.540 118.481 1.059 RESID 46 (V): HA 4.095 4.095 4.171 -0.076 RESID 46 (V): CA 60.821 60.821 60.918 -0.097 RESID 46 (V): CB 33.366 33.366 34.044 -0.678 RESID 46 (V): H 7.765 7.765 7.769 -0.004 RESID 47 (N): N 125.790 125.790 125.983 -0.193 RESID 47 (N): HA 4.646 4.646 4.799 -0.153 RESID 47 (N): CA 50.997 50.997 52.318 -1.321 RESID 47 (N): CB 39.086 39.086 38.863 0.223 RESID 47 (N): H 8.399 8.399 8.797 -0.398 RESID 48 (P): HA 4.222 4.222 4.394 -0.172 RESID 48 (P): CA 64.314 64.314 64.199 0.115 RESID 48 (P): CB 31.740 31.740 31.942 -0.202 RESID 49 (G): N 108.290 108.290 107.160 1.130 RESID 49 (G): CA 46.530 46.530 45.040 1.490 RESID 49 (G): H 8.620 8.620 8.143 0.477 RESID 50 (L): N 121.728 121.728 118.889 2.839 RESID 50 (L): HA 4.146 4.146 4.453 -0.307 RESID 50 (L): CA 57.241 57.241 54.949 2.292 RESID 50 (L): CB 41.563 41.563 42.649 -1.086 RESID 50 (L): H 7.765 7.765 7.301 0.464 RESID 51 (L): N 112.040 112.040 119.552 -7.512 RESID 51 (L): HA 4.238 4.238 4.144 0.094 RESID 51 (L): CA 56.507 56.507 57.246 -0.739 RESID 51 (L): CB 42.490 42.490 41.888 0.602 RESID 51 (L): H 7.412 7.412 7.505 -0.093 RESID 52 (E): N 114.540 114.540 114.282 0.258 RESID 52 (E): HA 4.055 4.055 4.350 -0.295 RESID 52 (E): CA 58.384 58.384 56.736 1.648 RESID 52 (E): CB 31.058 31.058 29.287 1.771 RESID 52 (E): H 7.500 7.500 8.516 -1.016 RESID 53 (T): N 122.978 122.978 110.921 12.057 RESID 53 (T): HA 4.402 4.402 4.529 -0.127 RESID 53 (T): CA 58.306 58.306 59.441 -1.135 RESID 53 (T): CB 73.222 73.222 71.710 1.512 RESID 53 (T): H 7.235 7.235 7.434 -0.199 RESID 54 (S): N 119.228 119.228 121.543 -2.315 RESID 54 (S): HA 4.043 4.043 4.230 -0.187 RESID 54 (S): CA 62.657 62.657 61.691 0.966 RESID 54 (S): CB 62.562 62.562 62.839 -0.277 RESID 54 (S): H 9.313 9.313 8.946 0.367 RESID 55 (E): N 121.233 121.233 120.984 0.249 RESID 55 (E): HA 4.069 4.069 4.292 -0.223 RESID 55 (E): CA 59.675 59.675 58.668 1.007 RESID 55 (E): CB 28.999 28.999 29.432 -0.433 RESID 55 (E): H 8.975 8.975 8.604 0.371 RESID 56 (G): N 110.790 110.790 108.003 2.787 RESID 56 (G): CA 47.866 47.866 47.326 0.540 RESID 56 (G): H 8.517 8.517 8.328 0.189 RESID 57 (C): N 118.602 118.602 120.190 -1.588 RESID 57 (C): HA 4.020 4.020 4.091 -0.071 RESID 57 (C): CA 64.602 64.602 64.779 -0.177 RESID 57 (C): CB 47.795 47.795 27.870 19.925 RESID 57 (C): H 8.122 8.122 8.198 -0.076 RESID 58 (R): N 119.540 119.540 119.378 0.162 RESID 58 (R): HA 3.550 3.550 3.634 -0.084 RESID 58 (R): CA 59.707 59.707 59.167 0.540 RESID 58 (R): CB 29.449 29.449 29.859 -0.410 RESID 58 (R): H 8.488 8.488 7.535 0.953 RESID 59 (Q): N 119.852 119.852 119.043 0.809 RESID 59 (Q): HA 4.052 4.052 4.065 -0.013 RESID 59 (Q): CA 59.400 59.400 58.601 0.799 RESID 59 (Q): CB 28.234 28.234 28.428 -0.194 RESID 59 (Q): H 8.016 8.016 7.688 0.328 RESID 60 (I): N 120.790 120.790 119.526 1.264 RESID 60 (I): HA 3.611 3.611 3.735 -0.124 RESID 60 (I): CA 65.590 65.590 65.391 0.199 RESID 60 (I): CB 37.850 37.850 37.873 -0.023 RESID 60 (I): H 8.163 8.163 7.965 0.198 RESID 61 (L): N 118.915 118.915 118.644 0.271 RESID 61 (L): HA 3.895 3.895 4.117 -0.222 RESID 61 (L): CA 58.654 58.654 57.557 1.097 RESID 61 (L): CB 40.776 40.776 41.131 -0.355 RESID 61 (L): H 8.370 8.370 7.729 0.641 RESID 62 (G): N 104.332 104.332 106.758 -2.426 RESID 62 (G): CA 47.184 47.184 46.628 0.556 RESID 62 (G): H 7.883 7.883 7.424 0.459 RESID 63 (Q): N 119.852 119.852 119.139 0.713 RESID 63 (Q): HA 4.152 4.152 4.238 -0.086 RESID 63 (Q): CA 57.994 57.994 58.052 -0.058 RESID 63 (Q): CB 29.199 29.199 28.988 0.211 RESID 63 (Q): H 7.795 7.795 7.536 0.259 RESID 64 (L): N 117.040 117.040 119.870 -2.830 RESID 64 (L): HA 4.281 4.281 3.989 0.292 RESID 64 (L): CA 56.101 56.101 57.199 -1.097 RESID 64 (L): CB 44.243 44.243 41.580 2.663 RESID 64 (L): H 8.252 8.252 7.563 0.689 RESID 65 (Q): N 118.915 118.915 119.688 -0.773 RESID 65 (Q): HA 3.779 3.779 3.891 -0.112 RESID 65 (Q): CA 61.547 61.547 60.451 1.096 RESID 65 (Q): CB 25.864 25.864 26.360 -0.496 RESID 65 (Q): H 8.104 8.104 8.291 -0.187 RESID 66 (P): HA 4.383 4.383 4.370 0.013 RESID 66 (P): CA 65.917 65.917 64.905 1.012 RESID 66 (P): CB 31.099 31.099 31.196 -0.097 RESID 67 (S): N 111.415 111.415 114.461 -3.046 RESID 67 (S): HA 4.493 4.493 4.378 0.115 RESID 67 (S): CA 59.696 59.696 60.711 -1.015 RESID 67 (S): CB 64.031 64.031 62.982 1.049 RESID 67 (S): H 7.824 7.824 7.545 0.279 RESID 68 (L): N 121.102 121.102 122.321 -1.219 RESID 68 (L): HA 3.816 3.816 3.772 0.044 RESID 68 (L): CA 57.948 57.948 58.190 -0.242 RESID 68 (L): CB 41.769 41.769 41.274 0.495 RESID 68 (L): H 7.647 7.647 7.947 -0.300 RESID 69 (Q): N 116.415 116.415 118.512 -2.097 RESID 69 (Q): HA 4.069 4.069 4.045 0.024 RESID 69 (Q): CA 58.470 58.470 58.435 0.035 RESID 69 (Q): CB 28.428 28.428 28.574 -0.146 RESID 69 (Q): H 8.060 8.060 8.009 0.051 RESID 70 (T): N 106.728 106.728 112.336 -5.608 RESID 70 (T): HA 4.481 4.481 4.530 -0.049 RESID 70 (T): CA 61.291 61.291 61.215 0.076 RESID 70 (T): CB 69.415 69.415 68.579 0.836 RESID 70 (T): H 7.515 7.515 7.566 -0.051 RESID 71 (G): N 109.540 109.540 110.490 -0.950 RESID 71 (G): CA 45.553 45.553 44.512 1.041 RESID 71 (G): H 7.692 7.692 7.530 0.162 RESID 72 (S): N 114.540 114.540 113.663 0.877 RESID 72 (S): HA 4.625 4.625 4.713 -0.088 RESID 72 (S): CA 57.319 57.319 57.173 0.145 RESID 72 (S): CB 64.599 64.599 65.763 -1.164 RESID 72 (S): H 8.045 8.045 7.925 0.120 RESID 73 (E): N 124.228 124.228 120.956 3.272 RESID 73 (E): HA 4.087 4.087 4.006 0.081 RESID 73 (E): CA 59.380 59.380 60.438 -1.058 RESID 73 (E): CB 29.302 29.302 29.558 -0.256 RESID 73 (E): H 9.092 9.092 9.001 0.091 RESID 74 (E): N 120.165 120.165 119.303 0.862 RESID 74 (E): HA 4.289 4.289 4.386 -0.097 RESID 74 (E): CA 60.228 60.228 59.410 0.818 RESID 74 (E): CB 29.462 29.462 29.596 -0.134 RESID 74 (E): H 8.665 8.665 7.770 0.895 RESID 75 (L): N 121.415 121.415 121.239 0.176 RESID 75 (L): HA 4.161 4.161 3.950 0.211 RESID 75 (L): CA 57.953 57.953 58.479 -0.526 RESID 75 (L): CB 41.268 41.268 41.966 -0.698 RESID 75 (L): H 7.765 7.765 7.637 0.128 RESID 76 (R): N 119.228 119.228 118.366 0.862 RESID 76 (R): HA 3.933 3.933 3.994 -0.061 RESID 76 (R): CA 59.682 59.682 59.621 0.061 RESID 76 (R): CB 29.197 29.197 29.802 -0.605 RESID 76 (R): H 7.868 7.868 8.568 -0.700 RESID 77 (S): N 114.228 114.228 116.573 -2.345 RESID 77 (S): HA 4.263 4.263 4.174 0.089 RESID 77 (S): CA 62.668 62.668 62.645 0.023 RESID 77 (S): CB 62.849 62.849 63.050 -0.201 RESID 77 (S): H 8.576 8.576 8.046 0.530 RESID 78 (L): N 125.790 125.790 123.063 2.727 RESID 78 (L): HA 4.421 4.421 4.244 0.177 RESID 78 (L): CA 58.962 58.962 58.173 0.789 RESID 78 (L): CB 42.043 42.043 41.223 0.820 RESID 78 (L): H 8.458 8.458 8.283 0.175 RESID 79 (Y): N 119.852 119.852 119.165 0.687 RESID 79 (Y): HA 3.661 3.661 4.057 -0.396 RESID 79 (Y): CA 62.802 62.802 61.793 1.009 RESID 79 (Y): CB 39.194 39.194 38.245 0.949 RESID 79 (Y): H 8.694 8.694 8.565 0.129 RESID 80 (N): N 117.040 117.040 117.813 -0.773 RESID 80 (N): HA 4.284 4.284 4.463 -0.179 RESID 80 (N): CA 55.787 55.787 56.577 -0.790 RESID 80 (N): CB 37.839 37.839 38.974 -1.135 RESID 80 (N): H 8.871 8.871 8.161 0.710 RESID 81 (T): N 115.790 115.790 117.854 -2.064 RESID 81 (T): HA 3.945 3.945 4.140 -0.195 RESID 81 (T): CA 67.855 67.855 66.820 1.035 RESID 81 (T): CB 69.140 69.140 68.857 0.283 RESID 81 (T): H 8.119 8.119 8.425 -0.306 RESID 82 (I): N 121.102 121.102 121.151 -0.049 RESID 82 (I): HA 3.668 3.668 3.739 -0.071 RESID 82 (I): CA 64.520 64.520 65.627 -1.107 RESID 82 (I): CB 36.486 36.486 37.266 -0.780 RESID 82 (I): H 8.090 8.090 8.741 -0.651 RESID 83 (A): N 125.165 125.165 120.537 4.628 RESID 83 (A): HA 3.891 3.891 3.955 -0.064 RESID 83 (A): CA 55.855 55.855 54.632 1.224 RESID 83 (A): CB 17.848 17.848 18.270 -0.422 RESID 83 (A): H 8.782 8.782 7.553 1.229 RESID 84 (V): N 117.665 117.665 116.274 1.391 RESID 84 (V): HA 3.328 3.328 3.783 -0.455 RESID 84 (V): CA 67.465 67.465 66.198 1.266 RESID 84 (V): CB 30.695 30.695 31.889 -1.194 RESID 84 (V): H 7.795 7.795 7.552 0.243 RESID 85 (L): N 122.040 122.040 122.323 -0.283 RESID 85 (L): HA 3.815 3.815 3.981 -0.166 RESID 85 (L): CA 58.310 58.310 57.782 0.528 RESID 85 (L): CB 42.148 42.148 41.765 0.383 RESID 85 (L): H 8.163 8.163 7.979 0.184 RESID 86 (Y): N 118.915 118.915 119.961 -1.046 RESID 86 (Y): HA 3.912 3.912 4.046 -0.134 RESID 86 (Y): CA 62.818 62.818 61.955 0.863 RESID 86 (Y): CB 38.287 38.287 38.028 0.259 RESID 86 (Y): H 9.062 9.062 8.861 0.201 RESID 87 (C): N 116.102 116.102 116.366 -0.264 RESID 87 (C): HA 3.794 3.794 3.902 -0.108 RESID 87 (C): CA 65.966 65.966 63.352 2.614 RESID 87 (C): CB 46.557 46.557 26.235 20.322 RESID 87 (C): H 7.515 7.515 8.035 -0.520 RESID 88 (V): N 119.978 119.978 119.009 0.969 RESID 88 (V): HA 3.878 3.878 3.794 0.084 RESID 88 (V): CA 66.446 66.446 65.665 0.781 RESID 88 (V): CB 31.496 31.496 31.515 -0.019 RESID 88 (V): H 8.448 8.448 7.466 0.982 RESID 89 (H): N 118.915 118.915 115.526 3.389 RESID 89 (H): HA 4.875 4.875 4.493 0.382 RESID 89 (H): CA 57.120 57.120 57.241 -0.121 RESID 89 (H): CB 29.083 29.083 29.341 -0.258 RESID 89 (H): H 8.797 8.797 7.257 1.540 RESID 90 (Q): N 116.728 116.728 117.604 -0.876 RESID 90 (Q): HA 4.385 4.385 4.196 0.189 RESID 90 (Q): CA 55.289 55.289 57.224 -1.935 RESID 90 (Q): CB 30.952 30.952 29.961 0.991 RESID 90 (Q): H 7.986 7.986 7.912 0.074 RESID 91 (R): N 115.165 115.165 113.838 1.327 RESID 91 (R): HA 4.013 4.013 4.319 -0.306 RESID 91 (R): CA 57.183 57.183 56.050 1.133 RESID 91 (R): CB 26.049 26.049 30.602 -4.553 RESID 91 (R): H 7.883 7.883 7.717 0.166 RESID 92 (I): N 120.087 120.087 124.448 -4.361 RESID 92 (I): HA 3.985 3.985 4.001 -0.016 RESID 92 (I): CA 60.656 60.656 62.617 -1.962 RESID 92 (I): CB 38.930 38.930 38.164 0.766 RESID 92 (I): H 8.335 8.335 7.799 0.536 RESID 93 (D): N 129.228 129.228 127.574 1.654 RESID 93 (D): HA 4.485 4.485 4.770 -0.285 RESID 93 (D): CA 55.043 55.043 52.966 2.077 RESID 93 (D): CB 40.396 40.396 40.348 0.048 RESID 93 (D): H 8.620 8.620 8.417 0.203 RESID 94 (V): N 115.790 115.790 116.929 -1.139 RESID 94 (V): HA 4.633 4.633 3.869 0.764 RESID 94 (V): CA 59.120 59.120 61.885 -2.765 RESID 94 (V): CB 35.512 35.512 32.545 2.967 RESID 94 (V): H 7.751 7.751 7.455 0.296 RESID 95 (K): N 118.915 118.915 119.543 -0.628 RESID 95 (K): HA 4.393 4.393 4.319 0.074 RESID 95 (K): CA 56.671 56.671 57.238 -0.567 RESID 95 (K): CB 34.008 34.008 33.276 0.732 RESID 95 (K): H 9.239 9.239 8.500 0.739 RESID 96 (D): N 112.040 112.040 115.199 -3.159 RESID 96 (D): HA 5.562 5.562 5.428 0.134 RESID 96 (D): CA 52.829 52.829 52.509 0.320 RESID 96 (D): CB 44.604 44.604 43.423 1.181 RESID 96 (D): H 7.412 7.412 7.671 -0.259 RESID 97 (T): N 109.540 109.540 114.598 -5.058 RESID 97 (T): HA 3.661 3.661 3.985 -0.324 RESID 97 (T): CA 65.947 65.947 66.969 -1.022 RESID 97 (T): CB 70.285 70.285 69.066 1.220 RESID 97 (T): H 7.250 7.250 8.291 -1.041 RESID 98 (K): N 121.102 121.102 120.641 0.461 RESID 98 (K): HA 3.945 3.945 3.996 -0.051 RESID 98 (K): CA 59.628 59.628 59.410 0.218 RESID 98 (K): CB 31.927 31.927 32.093 -0.166 RESID 98 (K): H 7.868 7.868 8.047 -0.179 RESID 99 (E): N 119.228 119.228 118.121 1.107 RESID 99 (E): HA 4.077 4.077 4.078 -0.001 RESID 99 (E): CA 59.795 59.795 59.276 0.519 RESID 99 (E): CB 30.246 30.246 29.247 0.999 RESID 99 (E): H 8.384 8.384 8.535 -0.151 RESID 100 (A): N 118.915 118.915 121.548 -2.633 RESID 100 (A): HA 4.386 4.386 4.160 0.226 RESID 100 (A): CA 55.396 55.396 54.763 0.633 RESID 100 (A): CB 19.759 19.759 18.566 1.193 RESID 100 (A): H 7.382 7.382 7.561 -0.179 RESID 101 (L): N 117.978 117.978 119.983 -2.005 RESID 101 (L): HA 4.020 4.020 4.104 -0.084 RESID 101 (L): CA 57.975 57.975 57.879 0.096 RESID 101 (L): CB 41.493 41.493 41.188 0.305 RESID 101 (L): H 8.119 8.119 7.877 0.242 RESID 102 (D): N 120.478 120.478 118.476 2.002 RESID 102 (D): HA 4.367 4.367 4.333 0.034 RESID 102 (D): CA 57.352 57.352 57.853 -0.501 RESID 102 (D): CB 39.722 39.722 40.840 -1.118 RESID 102 (D): H 8.679 8.679 8.266 0.413 RESID 103 (K): N 120.165 120.165 120.245 -0.080 RESID 103 (K): HA 4.164 4.164 4.071 0.093 RESID 103 (K): CA 58.364 58.364 59.597 -1.233 RESID 103 (K): CB 31.532 31.532 32.519 -0.987 RESID 103 (K): H 8.207 8.207 7.511 0.696 RESID 104 (I): N 119.852 119.852 119.803 0.049 RESID 104 (I): HA 3.810 3.810 3.681 0.129 RESID 104 (I): CA 64.608 64.608 65.115 -0.507 RESID 104 (I): CB 37.434 37.434 37.696 -0.262 RESID 104 (I): H 8.163 8.163 7.775 0.388 RESID 105 (E): N 121.415 121.415 120.156 1.259 RESID 105 (E): HA 4.035 4.035 3.967 0.068 RESID 105 (E): CA 59.634 59.634 60.294 -0.660 RESID 105 (E): CB 32.756 32.756 29.411 3.345 RESID 105 (E): H 8.001 8.001 8.371 -0.370 RESID 106 (E): N 119.228 119.228 118.986 0.242 RESID 106 (E): HA 4.090 4.090 4.078 0.012 RESID 106 (E): CA 59.267 59.267 59.361 -0.094 RESID 106 (E): CB 29.597 29.597 29.428 0.169 RESID 106 (E): H 8.031 8.031 7.856 0.175 RESID 107 (E): N 118.915 118.915 120.083 -1.168 RESID 107 (E): HA 4.073 4.073 4.037 0.036 RESID 107 (E): CA 59.341 59.341 59.465 -0.124 RESID 107 (E): CB 29.870 29.870 29.503 0.367 RESID 107 (E): H 8.016 8.016 7.968 0.048 RESID 108 (Q): N 118.290 118.290 118.554 -0.264 RESID 108 (Q): HA 4.147 4.147 4.039 0.108 RESID 108 (Q): CA 58.407 58.407 58.736 -0.329 RESID 108 (Q): CB 28.845 28.845 28.523 0.322 RESID 108 (Q): H 8.252 8.252 7.924 0.328 RESID 109 (N): N 118.290 118.290 118.229 0.061 RESID 109 (N): HA 4.617 4.617 4.394 0.223 RESID 109 (N): CA 54.882 54.882 55.947 -1.065 RESID 109 (N): CB 38.525 38.525 38.376 0.149 RESID 109 (N): H 8.252 8.252 8.167 0.085 RESID 110 (K): N 120.478 120.478 119.639 0.839 RESID 110 (K): HA 4.230 4.230 3.936 0.294 RESID 110 (K): CA 58.311 58.311 59.642 -1.331 RESID 110 (K): CB 32.691 32.691 32.529 0.162 RESID 110 (K): H 8.031 8.031 7.919 0.112 RESID 111 (S): N 114.540 114.540 113.919 0.621 RESID 111 (S): HA 4.368 4.368 4.221 0.147 RESID 111 (S): CA 59.764 59.764 61.339 -1.575 RESID 111 (S): CB 63.442 63.442 62.978 0.464 RESID 111 (S): H 8.031 8.031 7.730 0.301 RESID 112 (K): N 122.040 122.040 120.774 1.266 RESID 112 (K): HA 4.245 4.245 4.089 0.156 RESID 112 (K): CA 57.329 57.329 58.596 -1.267 RESID 112 (K): CB 32.775 32.775 32.206 0.569 RESID 112 (K): H 7.957 7.957 7.715 0.242 RESID 113 (K): N 120.790 120.790 117.177 3.613 RESID 113 (K): HA 4.150 4.150 4.210 -0.060 RESID 113 (K): CA 59.134 59.134 58.143 0.991 RESID 113 (K): CB 32.766 32.766 32.933 -0.167 RESID 113 (K): H 8.016 8.016 7.643 0.373 RESID 114 (K): N 121.728 121.728 119.047 2.681 RESID 114 (K): HA 4.263 4.263 4.416 -0.153 RESID 114 (K): CA 57.185 57.185 55.425 1.760 RESID 114 (K): CB 32.857 32.857 32.523 0.334 RESID 114 (K): H 8.119 8.119 7.427 0.692 RESID 115 (A): N 124.228 124.228 121.054 3.174 RESID 115 (A): HA 4.268 4.268 4.637 -0.369 RESID 115 (A): CA 53.035 53.035 52.512 0.523 RESID 115 (A): CB 19.038 19.038 19.605 -0.567 RESID 115 (A): H 8.178 8.178 7.634 0.544 RESID 116 (Q): N 119.228 119.228 117.049 2.179 RESID 116 (Q): HA 4.248 4.248 4.500 -0.252 RESID 116 (Q): CA 56.549 56.549 55.489 1.060 RESID 116 (Q): H 8.237 8.237 8.302 -0.065 RESID 117 (Q): N 120.478 120.478 120.100 0.378 RESID 117 (Q): HA 4.269 4.269 4.056 0.213 RESID 117 (Q): CA 56.324 56.324 58.222 -1.898 RESID 117 (Q): CB 29.606 29.606 28.606 1.000 RESID 117 (Q): H 8.266 8.266 8.624 -0.358 RESID 118 (A): N 124.852 124.852 120.674 4.178 RESID 118 (A): HA 4.276 4.276 4.506 -0.230 RESID 118 (A): CA 52.837 52.837 51.827 1.010 RESID 118 (A): CB 19.062 19.062 18.131 0.930 RESID 118 (A): H 8.266 8.266 8.013 0.253 RESID 119 (A): N 122.978 122.978 120.138 2.840 RESID 119 (A): HA 4.294 4.294 4.462 -0.168 RESID 119 (A): CA 52.637 52.637 52.783 -0.146 RESID 119 (A): CB 19.201 19.201 19.638 -0.437 RESID 119 (A): H 8.163 8.163 7.675 0.488 RESID 120 (A): N 122.665 122.665 121.828 0.837 RESID 120 (A): HA 4.277 4.277 4.438 -0.161 RESID 120 (A): CA 52.736 52.736 52.261 0.475 RESID 120 (A): CB 19.167 19.167 19.590 -0.423 RESID 120 (A): H 8.163 8.163 7.903 0.260 RESID 121 (D): N 119.228 119.228 120.112 -0.884 RESID 121 (D): HA 4.682 4.682 4.715 -0.033 RESID 121 (D): CA 54.264 54.264 54.199 0.065 RESID 121 (D): CB 41.128 41.128 40.464 0.664 RESID 121 (D): H 8.252 8.252 8.447 -0.195 RESID 122 (T): N 113.602 113.602 111.119 2.483 RESID 122 (T): HA 4.358 4.358 4.595 -0.237 RESID 122 (T): CA 61.971 61.971 60.068 1.903 RESID 122 (T): CB 69.586 69.586 70.782 -1.196 RESID 122 (T): H 8.075 8.075 7.563 0.512 RESID 123 (G): N 110.478 110.478 109.829 0.649 RESID 123 (G): CA 45.603 45.603 45.051 0.552 RESID 123 (G): H 8.414 8.414 8.647 -0.233 RESID 124 (N): N 118.602 118.602 119.635 -1.033 RESID 124 (N): HA 4.608 4.608 4.736 -0.128 RESID 124 (N): CA 54.733 54.733 53.245 1.488 RESID 124 (N): CB 38.538 38.538 39.244 -0.706 RESID 124 (N): H 8.266 8.266 8.136 0.130 RESID 125 (N): N 119.228 119.228 119.083 0.145 RESID 125 (N): HA 4.724 4.724 5.159 -0.435 RESID 125 (N): CA 53.453 53.453 52.585 0.868 RESID 125 (N): CB 38.813 38.813 40.039 -1.226 RESID 125 (N): H 8.443 8.443 8.373 0.070 RESID 126 (S): N 115.790 115.790 115.433 0.357 RESID 126 (S): HA 4.388 4.388 4.566 -0.178 RESID 126 (S): CA 58.851 58.851 57.774 1.077 RESID 126 (S): CB 63.926 63.926 65.582 -1.656 RESID 126 (S): H 8.266 8.266 8.101 0.165 RESID 127 (Q): N 121.728 121.728 125.638 -3.910 RESID 127 (Q): HA 4.323 4.323 4.477 -0.154 RESID 127 (Q): CA 56.223 56.223 55.492 0.731 RESID 127 (Q): CB 29.168 29.168 28.654 0.514 RESID 127 (Q): H 8.355 8.355 8.659 -0.304 RESID 128 (V): N 119.852 119.852 126.344 -6.492 RESID 128 (V): HA 4.109 4.109 4.309 -0.200 RESID 128 (V): CA 62.665 62.665 61.892 0.773 RESID 128 (V): CB 32.769 32.769 31.674 1.095 RESID 128 (V): H 7.986 7.986 8.236 -0.250 RESID 129 (S): N 117.978 117.978 122.364 -4.386 RESID 129 (S): HA 4.136 4.136 4.634 -0.498 RESID 129 (S): CA 58.404 58.404 58.081 0.323 RESID 129 (S): CB 63.755 63.755 63.126 0.629 RESID 129 (S): H 8.252 8.252 8.547 -0.295 RESID 130 (Q): N 121.728 121.728 122.950 -1.222 RESID 130 (Q): HA 4.355 4.355 4.539 -0.184 RESID 130 (Q): CA 56.150 56.150 55.619 0.531 RESID 130 (Q): CB 29.373 29.373 30.181 -0.808 RESID 130 (Q): H 8.355 8.355 8.510 -0.155 RESID 131 (N): N 118.290 118.290 120.234 -1.944 RESID 131 (N): HA 4.632 4.632 4.793 -0.161 RESID 131 (N): CA 53.568 53.568 52.275 1.293 RESID 131 (N): H 8.252 8.252 8.445 -0.193 N HA C CA CB H RESID 4 (R): -0.583 0.175 ----- -0.361 1.270 0.058 RESID 5 (A): -0.997 -0.356 ----- 0.681 -1.373 0.383 RESID 6 (S): -4.059 -0.097 ----- 0.043 0.112 -0.374 RESID 7 (V): 1.366 -0.573 ----- 2.503 -0.311 -0.063 RESID 8 (L): -3.787 0.206 ----- -0.726 0.530 -0.224 RESID 9 (S): -1.194 0.102 ----- -0.519 -0.073 0.192 RESID 10 (G): 0.496 ----- ----- 0.757 ----- 0.240 RESID 11 (G): 1.244 ----- ----- 0.205 ----- 0.949 RESID 12 (E): -1.861 -0.068 ----- 0.370 1.745 0.212 RESID 13 (L): -0.364 0.059 ----- -0.250 -1.006 0.054 RESID 14 (D): -1.943 0.099 ----- -0.278 0.214 -0.328 RESID 15 (K): -3.558 -0.111 ----- -0.572 -0.296 -0.337 RESID 16 (W): -0.289 -0.269 ----- -0.522 1.601 0.084 RESID 17 (E): 12.138 0.221 ----- -0.881 0.072 -0.335 RESID 18 (K): -3.130 0.074 ----- 0.356 1.627 -0.169 RESID 19 (I): 3.944 -0.914 ----- 3.553 -2.409 0.400 RESID 20 (R): -0.734 -0.064 ----- 0.005 0.548 -0.704 RESID 21 (L): -1.301 0.093 ----- 1.276 -0.297 -0.470 RESID 22 (R): 4.610 0.254 ----- -0.392 -1.100 1.693 RESID 23 (P): ----- -0.122 ----- -0.962 -0.538 ----- RESID 24 (G): 4.917 ----- ----- 1.135 ----- 0.798 RESID 25 (G): 0.328 ----- ----- -0.415 ----- 0.784 RESID 26 (K): -2.821 -0.241 ----- 1.081 2.345 0.208 RESID 27 (K): -2.124 -0.322 ----- 2.609 -0.710 -0.087 RESID 28 (Q): 6.107 0.019 ----- -0.007 1.497 0.234 RESID 29 (Y): -0.269 -0.782 ----- 2.351 -2.436 -0.547 RESID 30 (K): -2.084 0.301 ----- -0.338 2.029 1.349 RESID 31 (L): 4.139 0.159 ----- 0.324 -0.954 0.859 RESID 32 (K): -3.719 0.199 ----- -0.108 -0.305 -0.179 RESID 33 (H): 2.089 -0.084 ----- 3.532 2.139 0.240 RESID 34 (I): -0.940 0.119 ----- -1.254 -0.597 0.337 RESID 35 (V): 3.050 -0.195 ----- 0.125 0.771 -0.629 RESID 36 (W): -2.760 0.009 ----- 0.166 -0.726 0.840 RESID 37 (A): 1.162 -0.397 ----- -0.062 -0.475 0.205 RESID 38 (S): -4.212 -0.191 ----- 0.069 -0.212 0.674 RESID 39 (R): -0.576 0.134 ----- -0.085 -0.088 -0.134 RESID 40 (E): 2.484 -0.250 ----- 0.203 0.361 0.785 RESID 41 (L): -4.176 -0.175 ----- 0.166 -1.756 0.038 RESID 42 (E): -1.049 -0.005 ----- 0.048 0.446 -0.201 RESID 43 (R): 1.067 0.004 ----- 0.317 -0.384 -0.162 RESID 44 (F): -0.907 -0.028 ----- 0.292 0.697 -0.148 RESID 45 (A): -0.215 0.087 ----- 0.172 -0.545 0.273 RESID 46 (V): 1.059 -0.076 ----- -0.097 -0.678 -0.004 RESID 47 (N): -0.193 -0.153 ----- -1.321 0.223 -0.398 RESID 48 (P): ----- -0.172 ----- 0.115 -0.202 ----- RESID 49 (G): 1.130 ----- ----- 1.490 ----- 0.477 RESID 50 (L): 2.839 -0.307 ----- 2.292 -1.086 0.464 RESID 51 (L): -7.512 0.094 ----- -0.739 0.602 -0.093 RESID 52 (E): 0.258 -0.295 ----- 1.648 1.771 -1.016 RESID 53 (T): 12.057 -0.127 ----- -1.135 1.512 -0.199 RESID 54 (S): -2.315 -0.187 ----- 0.966 -0.277 0.367 RESID 55 (E): 0.249 -0.223 ----- 1.007 -0.433 0.371 RESID 56 (G): 2.787 ----- ----- 0.540 ----- 0.189 RESID 57 (C): -1.588 -0.071 ----- -0.177 19.925 -0.076 RESID 58 (R): 0.162 -0.084 ----- 0.540 -0.410 0.953 RESID 59 (Q): 0.809 -0.013 ----- 0.799 -0.194 0.328 RESID 60 (I): 1.264 -0.124 ----- 0.199 -0.023 0.198 RESID 61 (L): 0.271 -0.222 ----- 1.097 -0.355 0.641 RESID 62 (G): -2.426 ----- ----- 0.556 ----- 0.459 RESID 63 (Q): 0.713 -0.086 ----- -0.058 0.211 0.259 RESID 64 (L): -2.830 0.292 ----- -1.097 2.663 0.689 RESID 65 (Q): -0.773 -0.112 ----- 1.096 -0.496 -0.187 RESID 66 (P): ----- 0.013 ----- 1.012 -0.097 ----- RESID 67 (S): -3.046 0.115 ----- -1.015 1.049 0.279 RESID 68 (L): -1.219 0.044 ----- -0.242 0.495 -0.300 RESID 69 (Q): -2.097 0.024 ----- 0.035 -0.146 0.051 RESID 70 (T): -5.608 -0.049 ----- 0.076 0.836 -0.051 RESID 71 (G): -0.950 ----- ----- 1.041 ----- 0.162 RESID 72 (S): 0.877 -0.088 ----- 0.145 -1.164 0.120 RESID 73 (E): 3.272 0.081 ----- -1.058 -0.256 0.091 RESID 74 (E): 0.862 -0.097 ----- 0.818 -0.134 0.895 RESID 75 (L): 0.176 0.211 ----- -0.526 -0.698 0.128 RESID 76 (R): 0.862 -0.061 ----- 0.061 -0.605 -0.700 RESID 77 (S): -2.345 0.089 ----- 0.023 -0.201 0.530 RESID 78 (L): 2.727 0.177 ----- 0.789 0.820 0.175 RESID 79 (Y): 0.687 -0.396 ----- 1.009 0.949 0.129 RESID 80 (N): -0.773 -0.179 ----- -0.790 -1.135 0.710 RESID 81 (T): -2.064 -0.195 ----- 1.035 0.283 -0.306 RESID 82 (I): -0.049 -0.071 ----- -1.107 -0.780 -0.651 RESID 83 (A): 4.628 -0.064 ----- 1.224 -0.422 1.229 RESID 84 (V): 1.391 -0.455 ----- 1.266 -1.194 0.243 RESID 85 (L): -0.283 -0.166 ----- 0.528 0.383 0.184 RESID 86 (Y): -1.046 -0.134 ----- 0.863 0.259 0.201 RESID 87 (C): -0.264 -0.108 ----- 2.614 20.322 -0.520 RESID 88 (V): 0.969 0.084 ----- 0.781 -0.019 0.982 RESID 89 (H): 3.389 0.382 ----- -0.121 -0.258 1.540 RESID 90 (Q): -0.876 0.189 ----- -1.935 0.991 0.074 RESID 91 (R): 1.327 -0.306 ----- 1.133 -4.553 0.166 RESID 92 (I): -4.361 -0.016 ----- -1.962 0.766 0.536 RESID 93 (D): 1.654 -0.285 ----- 2.077 0.048 0.203 RESID 94 (V): -1.139 0.764 ----- -2.765 2.967 0.296 RESID 95 (K): -0.628 0.074 ----- -0.567 0.732 0.739 RESID 96 (D): -3.159 0.134 ----- 0.320 1.181 -0.259 RESID 97 (T): -5.058 -0.324 ----- -1.022 1.220 -1.041 RESID 98 (K): 0.461 -0.051 ----- 0.218 -0.166 -0.179 RESID 99 (E): 1.107 -0.001 ----- 0.519 0.999 -0.151 RESID 100 (A): -2.633 0.226 ----- 0.633 1.193 -0.179 RESID 101 (L): -2.005 -0.084 ----- 0.096 0.305 0.242 RESID 102 (D): 2.002 0.034 ----- -0.501 -1.118 0.413 RESID 103 (K): -0.080 0.093 ----- -1.233 -0.987 0.696 RESID 104 (I): 0.049 0.129 ----- -0.507 -0.262 0.388 RESID 105 (E): 1.259 0.068 ----- -0.660 3.345 -0.370 RESID 106 (E): 0.242 0.012 ----- -0.094 0.169 0.175 RESID 107 (E): -1.168 0.036 ----- -0.124 0.367 0.048 RESID 108 (Q): -0.264 0.108 ----- -0.329 0.322 0.328 RESID 109 (N): 0.061 0.223 ----- -1.065 0.149 0.085 RESID 110 (K): 0.839 0.294 ----- -1.331 0.162 0.112 RESID 111 (S): 0.621 0.147 ----- -1.575 0.464 0.301 RESID 112 (K): 1.266 0.156 ----- -1.267 0.569 0.242 RESID 113 (K): 3.613 -0.060 ----- 0.991 -0.167 0.373 RESID 114 (K): 2.681 -0.153 ----- 1.760 0.334 0.692 RESID 115 (A): 3.174 -0.369 ----- 0.523 -0.567 0.544 RESID 116 (Q): 2.179 -0.252 ----- 1.060 ----- -0.065 RESID 117 (Q): 0.378 0.213 ----- -1.898 1.000 -0.358 RESID 118 (A): 4.178 -0.230 ----- 1.010 0.930 0.253 RESID 119 (A): 2.840 -0.168 ----- -0.146 -0.437 0.488 RESID 120 (A): 0.837 -0.161 ----- 0.475 -0.423 0.260 RESID 121 (D): -0.884 -0.033 ----- 0.065 0.664 -0.195 RESID 122 (T): 2.483 -0.237 ----- 1.903 -1.196 0.512 RESID 123 (G): 0.649 ----- ----- 0.552 ----- -0.233 RESID 124 (N): -1.033 -0.128 ----- 1.488 -0.706 0.130 RESID 125 (N): 0.145 -0.435 ----- 0.868 -1.226 0.070 RESID 126 (S): 0.357 -0.178 ----- 1.077 -1.656 0.165 RESID 127 (Q): -3.910 -0.154 ----- 0.731 0.514 -0.304 RESID 128 (V): -6.492 -0.200 ----- 0.773 1.095 -0.250 RESID 129 (S): -4.386 -0.498 ----- 0.323 0.629 -0.295 RESID 130 (Q): -1.222 -0.184 ----- 0.531 -0.808 -0.155 RESID 131 (N): -1.944 -0.161 ----- 1.293 ----- -0.193 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 126 Average Difference: -0.002 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 138 Average Difference: 0.041 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 129 Average Difference: -0.254 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 2.843 ppm Count: 118 Average Difference: -0.401 +/- 2.826 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 126 Average Difference: -0.159 +/- 0.468 ppm