For BMRB entry 17578: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 123.124 0.911 RESID 37 (K): HA 4.064 4.064 4.199 -0.135 RESID 37 (K): H 7.786 7.786 8.620 -0.834 RESID 38 (K): HA 4.026 4.026 4.250 -0.224 RESID 38 (K): C 179.176 179.176 177.805 1.371 RESID 38 (K): CA 59.781 59.781 58.117 1.664 RESID 38 (K): CB 32.626 32.626 31.541 1.085 RESID 39 (L): N 122.003 122.003 121.316 0.687 RESID 39 (L): HA 4.159 4.159 3.948 0.211 RESID 39 (L): C 178.232 178.232 178.516 -0.284 RESID 39 (L): CA 57.470 57.470 58.769 -1.299 RESID 39 (L): CB 40.343 40.343 41.589 -1.246 RESID 39 (L): H 7.877 7.877 8.174 -0.297 RESID 40 (N): N 118.692 118.692 116.324 2.368 RESID 40 (N): HA 3.997 3.997 4.279 -0.282 RESID 40 (N): C 176.054 176.054 177.610 -1.556 RESID 40 (N): CA 57.622 57.622 56.109 1.513 RESID 40 (N): CB 40.113 40.113 37.717 2.396 RESID 40 (N): H 9.313 9.313 8.052 1.261 RESID 41 (K): N 115.497 115.497 121.894 -6.397 RESID 41 (K): HA 3.928 3.928 3.894 0.034 RESID 41 (K): C 179.133 179.133 178.911 0.222 RESID 41 (K): CA 59.909 59.909 59.977 -0.068 RESID 41 (K): CB 32.256 32.256 32.256 0.000 RESID 41 (K): H 7.230 7.230 7.656 -0.426 RESID 42 (K): N 118.961 118.961 118.938 0.023 RESID 42 (K): HA 4.040 4.040 4.045 -0.005 RESID 42 (K): C 180.272 180.272 179.411 0.861 RESID 42 (K): CA 59.988 59.988 59.420 0.568 RESID 42 (K): CB 33.462 33.462 32.342 1.120 RESID 42 (K): H 7.367 7.367 7.974 -0.607 RESID 43 (V): N 122.400 122.400 120.178 2.222 RESID 43 (V): HA 3.303 3.303 4.047 -0.744 RESID 43 (V): CA 67.430 67.430 67.130 0.299 RESID 43 (V): CB 31.374 31.374 31.683 -0.308 RESID 43 (V): H 9.215 9.215 8.117 1.098 RESID 44 (L): N 119.626 119.626 120.851 -1.225 RESID 44 (L): HA 3.833 3.833 3.913 -0.080 RESID 44 (L): CA 58.453 58.453 58.388 0.065 RESID 44 (L): CB 41.171 41.171 41.718 -0.547 RESID 44 (L): H 8.471 8.471 8.515 -0.044 RESID 45 (K): N 119.761 119.761 117.570 2.191 RESID 45 (K): HA 4.026 4.026 3.992 0.034 RESID 45 (K): CA 59.919 59.919 59.495 0.424 RESID 45 (K): CB 32.430 32.430 31.887 0.543 RESID 45 (K): H 7.883 7.883 8.304 -0.421 RESID 46 (T): N 116.469 116.469 117.609 -1.140 RESID 46 (T): HA 4.339 4.339 3.781 0.558 RESID 46 (T): C 175.987 175.987 176.195 -0.208 RESID 46 (T): CB 68.013 68.013 68.211 -0.198 RESID 46 (T): H 7.805 7.805 8.085 -0.280 RESID 47 (V): N 121.907 121.907 120.934 0.973 RESID 47 (V): HA 3.232 3.232 3.734 -0.502 RESID 47 (V): CA 67.331 67.331 65.559 1.772 RESID 47 (V): CB 31.438 31.438 31.569 -0.131 RESID 47 (V): H 8.782 8.782 8.137 0.645 RESID 48 (K): N 122.393 122.393 119.182 3.211 RESID 48 (K): HA 4.258 4.258 3.874 0.384 RESID 48 (K): C 179.808 179.808 178.965 0.843 RESID 48 (K): CA 59.999 59.999 59.686 0.313 RESID 48 (K): CB 32.553 32.553 32.193 0.360 RESID 48 (K): H 8.171 8.171 7.985 0.186 RESID 49 (K): N 118.852 118.852 118.216 0.636 RESID 49 (K): HA 3.973 3.973 4.047 -0.074 RESID 49 (K): CA 59.811 59.811 58.585 1.226 RESID 49 (K): CB 33.389 33.389 32.326 1.063 RESID 49 (K): H 7.941 7.941 7.588 0.353 RESID 50 (A): N 122.047 122.047 121.153 0.894 RESID 50 (A): HA 3.496 3.496 3.994 -0.498 RESID 50 (A): CA 54.709 54.709 54.371 0.338 RESID 50 (A): CB 18.917 18.917 17.524 1.393 RESID 50 (A): H 8.544 8.544 7.445 1.099 RESID 51 (S): N 116.561 116.561 114.796 1.765 RESID 51 (S): HA 4.730 4.730 4.065 0.665 RESID 51 (S): C 178.560 178.560 176.816 1.744 RESID 51 (S): CA 61.680 61.680 61.537 0.143 RESID 51 (S): CB 62.551 62.551 62.924 -0.373 RESID 51 (S): H 8.551 8.551 8.121 0.430 RESID 52 (K): N 124.890 124.890 121.355 3.535 RESID 52 (K): HA 4.072 4.072 4.053 0.019 RESID 52 (K): C 177.377 177.377 177.719 -0.342 RESID 52 (K): CA 58.931 58.931 58.626 0.305 RESID 52 (K): CB 31.961 31.961 32.360 -0.399 RESID 52 (K): H 7.578 7.578 7.720 -0.142 RESID 53 (A): N 118.628 118.628 118.601 0.027 RESID 53 (A): HA 4.285 4.285 4.413 -0.128 RESID 53 (A): C 175.061 175.061 176.561 -1.500 RESID 53 (A): CA 51.822 51.822 51.362 0.460 RESID 53 (A): CB 19.390 19.390 19.340 0.050 RESID 53 (A): H 7.112 7.112 7.583 -0.471 RESID 54 (K): N 111.984 111.984 116.392 -4.408 RESID 54 (K): HA 4.026 4.026 3.984 0.042 RESID 54 (K): CA 57.222 57.222 57.144 0.078 RESID 54 (K): CB 28.387 28.387 30.215 -1.828 RESID 54 (K): H 7.653 7.653 7.861 -0.208 RESID 55 (N): N 116.088 116.088 115.329 0.759 RESID 55 (N): HA 5.102 5.102 4.770 0.332 RESID 55 (N): C 172.975 172.975 173.394 -0.419 RESID 55 (N): CA 51.215 51.215 52.515 -1.300 RESID 55 (N): CB 40.316 40.316 39.077 1.239 RESID 55 (N): H 8.118 8.118 7.833 0.285 RESID 56 (V): N 114.959 114.959 118.622 -3.663 RESID 56 (V): HA 4.938 4.938 4.097 0.841 RESID 56 (V): C 175.409 175.409 173.907 1.502 RESID 56 (V): CA 60.901 60.901 60.456 0.445 RESID 56 (V): CB 35.368 35.368 34.862 0.506 RESID 56 (V): H 7.628 7.628 7.386 0.242 RESID 57 (K): N 126.485 126.485 124.918 1.567 RESID 57 (K): HA 4.712 4.712 4.688 0.024 RESID 57 (K): C 175.394 175.394 174.102 1.292 RESID 57 (K): CA 54.485 54.485 53.940 0.545 RESID 57 (K): CB 33.669 33.669 36.735 -3.066 RESID 57 (K): H 8.987 8.987 8.705 0.282 RESID 58 (R): N 122.011 122.011 118.188 3.823 RESID 58 (R): HA 4.837 4.837 5.108 -0.271 RESID 58 (R): C 175.930 175.930 176.036 -0.106 RESID 58 (R): CA 55.872 55.872 54.395 1.477 RESID 58 (R): CB 33.513 33.513 32.611 0.902 RESID 58 (R): H 9.024 9.024 8.474 0.550 RESID 59 (G): N 111.007 111.007 108.508 2.499 RESID 59 (G): CA 44.790 44.790 44.481 0.309 RESID 59 (G): H 8.315 8.315 8.813 -0.498 RESID 60 (V): N 119.423 119.423 121.680 -2.257 RESID 60 (V): HA 3.156 3.156 3.409 -0.253 RESID 60 (V): C 176.562 176.562 176.900 -0.338 RESID 60 (V): CA 68.037 68.037 65.481 2.556 RESID 60 (V): CB 32.050 32.050 31.750 0.300 RESID 60 (V): H 8.152 8.152 8.660 -0.508 RESID 61 (K): N 117.316 117.316 119.099 -1.783 RESID 61 (K): HA 3.919 3.919 4.068 -0.149 RESID 61 (K): C 180.130 180.130 178.427 1.703 RESID 61 (K): CA 60.157 60.157 59.336 0.821 RESID 61 (K): CB 32.041 32.041 31.951 0.090 RESID 61 (K): H 8.156 8.156 8.437 -0.281 RESID 62 (E): N 117.535 117.535 119.579 -2.044 RESID 62 (E): HA 3.961 3.961 4.170 -0.209 RESID 62 (E): CA 58.787 58.787 59.388 -0.601 RESID 62 (E): CB 29.843 29.843 29.403 0.440 RESID 62 (E): H 8.531 8.531 7.453 1.078 RESID 63 (V): N 120.589 120.589 118.427 2.162 RESID 63 (V): HA 3.498 3.498 2.939 0.559 RESID 63 (V): CA 68.099 68.099 65.677 2.422 RESID 63 (V): CB 31.376 31.376 30.485 0.891 RESID 63 (V): H 8.255 8.255 8.224 0.031 RESID 64 (V): N 118.570 118.570 120.700 -2.130 RESID 64 (V): HA 3.359 3.359 3.636 -0.277 RESID 64 (V): C 177.549 177.549 177.089 0.460 RESID 64 (V): CA 67.456 67.456 65.444 2.012 RESID 64 (V): CB 31.233 31.233 31.193 0.040 RESID 64 (V): H 8.535 8.535 8.081 0.454 RESID 65 (K): N 117.926 117.926 120.519 -2.593 RESID 65 (K): HA 3.875 3.875 3.906 -0.031 RESID 65 (K): CA 59.811 59.811 59.956 -0.145 RESID 65 (K): CB 32.715 32.715 32.276 0.439 RESID 65 (K): H 7.538 7.538 7.694 -0.156 RESID 66 (A): N 120.475 120.475 121.144 -0.669 RESID 66 (A): HA 4.071 4.071 4.109 -0.038 RESID 66 (A): C 179.596 179.596 179.387 0.209 RESID 66 (A): CA 55.051 55.051 54.718 0.333 RESID 66 (A): CB 18.901 18.901 18.317 0.584 RESID 66 (A): H 7.496 7.496 7.777 -0.281 RESID 67 (L): N 119.357 119.357 119.769 -0.412 RESID 67 (L): HA 3.854 3.854 3.674 0.180 RESID 67 (L): CA 57.859 57.859 57.560 0.299 RESID 67 (L): CB 42.442 42.442 41.803 0.638 RESID 67 (L): H 8.376 8.376 7.679 0.697 RESID 68 (R): N 116.045 116.045 116.962 -0.917 RESID 68 (R): HA 3.802 3.802 4.018 -0.216 RESID 68 (R): CA 59.306 59.306 58.051 1.255 RESID 68 (R): CB 29.759 29.759 30.494 -0.734 RESID 68 (R): H 8.091 8.091 7.743 0.348 RESID 69 (K): N 117.845 117.845 117.003 0.842 RESID 69 (K): HA 4.255 4.255 4.165 0.090 RESID 69 (K): C 176.831 176.831 177.902 -1.071 RESID 69 (K): CA 56.548 56.548 57.577 -1.029 RESID 69 (K): CB 32.710 32.710 33.124 -0.414 RESID 69 (K): H 7.616 7.616 7.800 -0.184 RESID 70 (G): N 106.783 106.783 105.748 1.035 RESID 70 (G): CA 45.537 45.537 45.264 0.273 RESID 70 (G): H 7.739 7.739 8.340 -0.601 RESID 71 (E): N 119.424 119.424 118.676 0.748 RESID 71 (E): HA 4.226 4.226 4.164 0.062 RESID 71 (E): C 175.400 175.400 176.350 -0.950 RESID 71 (E): CA 57.414 57.414 56.820 0.594 RESID 71 (E): CB 29.442 29.442 29.058 0.384 RESID 71 (E): H 7.698 7.698 8.585 -0.887 RESID 72 (K): N 118.290 118.290 120.361 -2.071 RESID 72 (K): HA 4.903 4.903 4.224 0.679 RESID 72 (K): C 175.809 175.809 176.654 -0.845 RESID 72 (K): CA 53.791 53.791 57.173 -3.382 RESID 72 (K): CB 34.781 34.781 32.111 2.670 RESID 72 (K): H 8.223 8.223 7.418 0.805 RESID 73 (G): N 104.682 104.682 110.264 -5.582 RESID 73 (G): C 171.884 171.884 173.716 -1.832 RESID 73 (G): CA 46.360 46.360 44.884 1.476 RESID 73 (G): H 7.217 7.217 8.248 -1.031 RESID 74 (L): N 125.372 125.372 122.442 2.930 RESID 74 (L): HA 4.994 4.994 4.867 0.127 RESID 74 (L): C 174.380 174.380 176.097 -1.717 RESID 74 (L): CA 54.363 54.363 53.279 1.084 RESID 74 (L): CB 47.028 47.028 42.387 4.641 RESID 74 (L): H 8.945 8.945 8.124 0.821 RESID 75 (V): N 130.967 130.967 126.746 4.221 RESID 75 (V): HA 4.644 4.644 4.191 0.453 RESID 75 (V): C 173.667 173.667 174.685 -1.018 RESID 75 (V): CA 62.273 62.273 62.505 -0.232 RESID 75 (V): CB 32.591 32.591 32.831 -0.240 RESID 75 (V): H 8.551 8.551 8.581 -0.030 RESID 76 (V): N 127.493 127.493 127.489 0.004 RESID 76 (V): HA 4.660 4.660 4.310 0.350 RESID 76 (V): C 173.669 173.669 174.702 -1.033 RESID 76 (V): CA 60.899 60.899 60.627 0.272 RESID 76 (V): CB 33.346 33.346 32.438 0.909 RESID 76 (V): H 8.804 8.804 9.027 -0.223 RESID 77 (I): N 125.646 125.646 126.922 -1.276 RESID 77 (I): HA 4.444 4.444 4.514 -0.070 RESID 77 (I): C 174.817 174.817 174.430 0.387 RESID 77 (I): CA 59.700 59.700 58.323 1.377 RESID 77 (I): CB 39.977 39.977 39.861 0.116 RESID 77 (I): H 8.613 8.613 8.759 -0.146 RESID 78 (A): N 128.691 128.691 128.351 0.340 RESID 78 (A): HA 4.459 4.459 4.966 -0.507 RESID 78 (A): C 177.584 177.584 177.679 -0.095 RESID 78 (A): CA 52.372 52.372 49.872 2.500 RESID 78 (A): CB 19.504 19.504 20.250 -0.746 RESID 78 (A): H 8.565 8.565 7.734 0.831 RESID 79 (G): N 103.957 103.957 108.008 -4.051 RESID 79 (G): C 173.252 173.252 173.509 -0.257 RESID 79 (G): CA 45.764 45.764 45.739 0.025 RESID 79 (G): H 9.083 9.083 8.470 0.613 RESID 80 (D): N 118.632 118.632 117.966 0.666 RESID 80 (D): HA 4.918 4.918 4.540 0.378 RESID 80 (D): CA 52.689 52.689 52.571 0.118 RESID 80 (D): CB 39.118 39.118 40.151 -1.033 RESID 80 (D): H 8.695 8.695 7.741 0.954 RESID 81 (I): N 117.935 117.935 120.937 -3.002 RESID 81 (I): HA 4.179 4.179 3.871 0.308 RESID 81 (I): C 172.890 172.890 173.976 -1.086 RESID 81 (I): CA 59.242 59.242 60.260 -1.018 RESID 81 (I): CB 39.253 39.253 41.143 -1.890 RESID 81 (I): H 6.730 6.730 7.320 -0.590 RESID 82 (W): N 123.585 123.585 125.699 -2.114 RESID 82 (W): HA 4.587 4.587 5.181 -0.594 RESID 82 (W): CA 55.386 55.386 53.992 1.394 RESID 82 (W): CB 32.147 32.147 28.716 3.431 RESID 82 (W): H 7.804 7.804 7.399 0.405 RESID 83 (P): HA 4.248 4.248 4.620 -0.372 RESID 83 (P): CA 62.712 62.712 62.335 0.377 RESID 83 (P): CB 34.011 34.011 32.499 1.512 RESID 84 (A): N 121.827 121.827 120.464 1.363 RESID 84 (A): HA 3.969 3.969 4.321 -0.351 RESID 84 (A): CA 54.183 54.183 52.852 1.331 RESID 84 (A): CB 19.404 19.404 18.676 0.728 RESID 84 (A): H 8.198 8.198 8.514 -0.316 RESID 85 (D): N 114.049 114.049 119.866 -5.817 RESID 85 (D): HA 4.301 4.301 4.408 -0.107 RESID 85 (D): C 177.428 177.428 178.102 -0.674 RESID 85 (D): CA 55.777 55.777 57.521 -1.744 RESID 85 (D): CB 40.060 40.060 40.600 -0.540 RESID 85 (D): H 8.008 8.008 8.758 -0.750 RESID 86 (V): N 116.790 116.790 115.269 1.521 RESID 86 (V): HA 3.841 3.841 3.652 0.189 RESID 86 (V): C 176.231 176.231 177.690 -1.459 RESID 86 (V): CA 65.332 65.332 65.373 -0.041 RESID 86 (V): CB 32.123 32.123 31.400 0.723 RESID 86 (V): H 7.542 7.542 7.435 0.107 RESID 87 (I): N 107.529 107.529 120.434 -12.905 RESID 87 (I): HA 4.638 4.638 3.719 0.919 RESID 87 (I): C 178.026 178.026 177.980 0.046 RESID 87 (I): CA 59.806 59.806 64.758 -4.952 RESID 87 (I): CB 40.742 40.742 37.755 2.987 RESID 87 (I): H 7.310 7.310 8.474 -1.164 RESID 88 (S): N 116.004 116.004 115.326 0.678 RESID 88 (S): HA 4.566 4.566 4.293 0.273 RESID 88 (S): CA 61.760 61.760 61.304 0.456 RESID 88 (S): CB 62.391 62.391 63.802 -1.411 RESID 88 (S): H 7.827 7.827 8.055 -0.228 RESID 89 (H): HA 4.572 4.572 4.461 0.111 RESID 89 (H): CA 56.789 56.789 59.366 -2.577 RESID 89 (H): CB 30.527 30.527 30.035 0.492 RESID 90 (I): N 120.579 120.579 121.232 -0.653 RESID 90 (I): HA 3.512 3.512 3.776 -0.264 RESID 90 (I): CA 65.424 65.424 67.036 -1.612 RESID 90 (I): CB 34.176 34.176 35.819 -1.643 RESID 90 (I): H 7.764 7.764 8.109 -0.345 RESID 91 (P): HA 2.942 2.942 4.368 -1.426 RESID 91 (P): C 177.032 177.032 178.782 -1.750 RESID 91 (P): CA 66.842 66.842 65.893 0.949 RESID 91 (P): CB 31.206 31.206 31.379 -0.173 RESID 92 (V): N 114.379 114.379 118.579 -4.200 RESID 92 (V): HA 3.574 3.574 3.719 -0.145 RESID 92 (V): CA 65.900 65.900 66.049 -0.148 RESID 92 (V): CB 31.600 31.600 31.878 -0.278 RESID 92 (V): H 6.497 6.497 7.703 -1.206 RESID 93 (L): N 120.522 120.522 119.161 1.361 RESID 93 (L): HA 4.227 4.227 4.102 0.125 RESID 93 (L): C 180.251 180.251 178.072 2.179 RESID 93 (L): CA 57.838 57.838 58.015 -0.177 RESID 93 (L): CB 43.172 43.172 41.158 2.014 RESID 93 (L): H 7.460 7.460 7.583 -0.123 RESID 94 (C): N 117.195 117.195 118.716 -1.521 RESID 94 (C): HA 3.867 3.867 4.261 -0.394 RESID 94 (C): C 176.362 176.362 176.539 -0.177 RESID 94 (C): CA 65.379 65.379 62.499 2.880 RESID 94 (C): CB 26.344 26.344 27.694 -1.350 RESID 94 (C): H 8.335 8.335 8.094 0.241 RESID 95 (E): N 120.777 120.777 119.767 1.010 RESID 95 (E): HA 4.209 4.209 4.145 0.064 RESID 95 (E): CA 59.760 59.760 58.639 1.121 RESID 95 (E): CB 29.201 29.201 29.450 -0.249 RESID 95 (E): H 8.235 8.235 8.218 0.017 RESID 96 (D): N 120.910 120.910 117.304 3.606 RESID 96 (D): HA 4.292 4.292 4.557 -0.265 RESID 96 (D): C 177.890 177.890 177.527 0.363 RESID 96 (D): CA 57.235 57.235 55.744 1.491 RESID 96 (D): CB 40.580 40.580 41.440 -0.860 RESID 96 (D): H 8.509 8.509 7.762 0.747 RESID 97 (H): N 115.923 115.923 116.834 -0.911 RESID 97 (H): HA 4.495 4.495 4.817 -0.322 RESID 97 (H): C 173.548 173.548 174.325 -0.777 RESID 97 (H): CA 57.290 57.290 55.823 1.467 RESID 97 (H): CB 29.997 29.997 32.147 -2.150 RESID 97 (H): H 7.635 7.635 7.859 -0.224 RESID 98 (S): N 114.634 114.634 113.162 1.472 RESID 98 (S): HA 4.489 4.489 4.177 0.312 RESID 98 (S): C 173.949 173.949 172.425 1.524 RESID 98 (S): CA 58.842 58.842 59.214 -0.372 RESID 98 (S): CB 61.396 61.396 62.614 -1.218 RESID 98 (S): H 7.888 7.888 7.947 -0.059 RESID 99 (V): N 123.090 123.090 123.283 -0.193 RESID 99 (V): HA 4.721 4.721 4.371 0.350 RESID 99 (V): CA 58.978 58.978 58.753 0.225 RESID 99 (V): CB 35.228 35.228 34.627 0.601 RESID 99 (V): H 8.590 8.590 7.847 0.743 RESID 100 (P): HA 4.263 4.263 4.097 0.166 RESID 100 (P): C 173.191 173.191 175.244 -2.053 RESID 100 (P): CA 63.427 63.427 62.544 0.883 RESID 100 (P): CB 31.863 31.863 32.294 -0.431 RESID 101 (Y): N 114.702 114.702 117.889 -3.187 RESID 101 (Y): HA 5.925 5.925 5.651 0.274 RESID 101 (Y): CA 53.501 53.501 54.960 -1.459 RESID 101 (Y): CB 41.793 41.793 41.699 0.094 RESID 101 (Y): H 6.243 6.243 7.750 -1.507 RESID 102 (I): N 111.885 111.885 119.090 -7.205 RESID 102 (I): HA 4.502 4.502 4.530 -0.028 RESID 102 (I): C 172.358 172.358 174.184 -1.826 RESID 102 (I): CA 55.442 55.442 60.421 -4.979 RESID 102 (I): CB 43.124 43.124 42.469 0.655 RESID 102 (I): H 7.986 7.986 8.320 -0.334 RESID 103 (F): N 122.274 122.274 128.722 -6.448 RESID 103 (F): HA 5.087 5.087 5.288 -0.201 RESID 103 (F): C 176.173 176.173 175.144 1.029 RESID 103 (F): CA 56.103 56.103 56.815 -0.712 RESID 103 (F): CB 39.891 39.891 39.986 -0.095 RESID 103 (F): H 8.108 8.108 8.614 -0.506 RESID 104 (I): N 114.613 114.613 121.576 -6.963 RESID 104 (I): HA 4.927 4.927 4.779 0.148 RESID 104 (I): CA 57.831 57.831 57.988 -0.157 RESID 104 (I): CB 38.302 38.302 41.585 -3.283 RESID 104 (I): H 8.843 8.843 8.576 0.267 RESID 105 (P): HA 4.093 4.093 4.626 -0.533 RESID 105 (P): CA 66.439 66.439 62.689 3.750 RESID 105 (P): CB 32.879 32.879 29.838 3.041 RESID 106 (S): N 106.896 106.896 116.964 -10.068 RESID 106 (S): HA 5.227 5.227 4.626 0.601 RESID 106 (S): CA 55.373 55.373 56.975 -1.602 RESID 106 (S): CB 64.696 64.696 62.647 2.049 RESID 106 (S): H 7.548 7.548 8.448 -0.900 RESID 107 (K): N 119.881 119.881 121.820 -1.939 RESID 107 (K): HA 4.191 4.191 3.717 0.474 RESID 107 (K): CA 58.623 58.623 59.872 -1.249 RESID 107 (K): CB 30.957 30.957 31.279 -0.322 RESID 107 (K): H 8.328 8.328 7.547 0.781 RESID 108 (Q): N 123.720 123.720 118.914 4.806 RESID 108 (Q): HA 4.013 4.013 4.045 -0.032 RESID 108 (Q): CA 58.621 58.621 59.017 -0.396 RESID 108 (Q): CB 28.331 28.331 27.441 0.890 RESID 108 (Q): H 8.543 8.543 8.678 -0.135 RESID 109 (D): N 121.068 121.068 119.980 1.088 RESID 109 (D): HA 4.353 4.353 4.360 -0.007 RESID 109 (D): CA 56.941 56.941 57.037 -0.096 RESID 109 (D): CB 40.403 40.403 39.953 0.450 RESID 109 (D): H 7.998 7.998 8.398 -0.400 RESID 110 (L): N 120.670 120.670 120.256 0.414 RESID 110 (L): HA 3.967 3.967 3.898 0.069 RESID 110 (L): C 178.753 178.753 179.282 -0.529 RESID 110 (L): CA 57.080 57.080 57.757 -0.677 RESID 110 (L): CB 41.235 41.235 41.478 -0.243 RESID 110 (L): H 7.999 7.999 8.538 -0.539 RESID 111 (G): N 105.512 105.512 106.072 -0.560 RESID 111 (G): C 175.517 175.517 175.573 -0.056 RESID 111 (G): CA 46.745 46.745 47.108 -0.363 RESID 111 (G): H 8.012 8.012 8.091 -0.079 RESID 112 (A): N 122.891 122.891 125.035 -2.144 RESID 112 (A): HA 4.180 4.180 3.989 0.191 RESID 112 (A): CA 53.652 53.652 54.676 -1.024 RESID 112 (A): CB 18.482 18.482 18.483 -0.001 RESID 112 (A): H 7.785 7.785 8.026 -0.241 RESID 113 (A): N 121.205 121.205 120.704 0.501 RESID 113 (A): HA 4.213 4.213 3.970 0.243 RESID 113 (A): CA 53.503 53.503 54.538 -1.035 RESID 113 (A): CB 18.897 18.897 18.786 0.111 RESID 113 (A): H 7.787 7.787 8.406 -0.619 RESID 114 (G): N 104.082 104.082 103.585 0.497 RESID 114 (G): CA 44.764 44.764 44.364 0.400 RESID 114 (G): H 7.756 7.756 7.817 -0.061 RESID 115 (A): HA 4.061 4.061 3.955 0.106 RESID 115 (A): CA 53.192 53.192 52.793 0.399 RESID 115 (A): CB 19.493 19.493 16.794 2.699 RESID 116 (T): N 116.258 116.258 113.184 3.074 RESID 116 (T): CA 57.223 57.223 59.903 -2.679 RESID 116 (T): CB 64.784 64.784 70.506 -5.722 RESID 116 (T): H 8.121 8.121 7.941 0.180 RESID 118 (R): N 122.269 122.269 118.690 3.579 RESID 118 (R): H 8.128 8.128 8.079 0.049 RESID 120 (T): N 120.171 120.171 117.284 2.887 RESID 120 (T): C 172.729 172.729 175.525 -2.796 RESID 120 (T): H 8.127 8.127 8.231 -0.104 RESID 121 (S): N 115.808 115.808 115.685 0.123 RESID 121 (S): HA 4.280 4.280 4.453 -0.173 RESID 121 (S): CA 59.573 59.573 59.447 0.126 RESID 121 (S): CB 64.384 64.384 64.817 -0.433 RESID 121 (S): H 7.045 7.045 8.225 -1.180 RESID 122 (V): N 115.790 115.790 118.123 -2.333 RESID 122 (V): HA 5.203 5.203 4.635 0.568 RESID 122 (V): CA 59.412 59.412 60.583 -1.171 RESID 122 (V): CB 32.729 32.729 32.272 0.457 RESID 122 (V): H 7.082 7.082 7.547 -0.465 RESID 123 (V): N 119.313 119.313 128.516 -9.203 RESID 123 (V): HA 5.097 5.097 4.886 0.211 RESID 123 (V): C 172.990 172.990 173.494 -0.504 RESID 123 (V): CA 58.925 58.925 59.674 -0.749 RESID 123 (V): CB 35.929 35.929 34.833 1.096 RESID 123 (V): H 8.948 8.948 8.277 0.671 RESID 124 (F): N 122.616 122.616 128.766 -6.150 RESID 124 (F): HA 5.641 5.641 5.482 0.159 RESID 124 (F): C 174.686 174.686 173.171 1.515 RESID 124 (F): CA 52.579 52.579 54.153 -1.574 RESID 124 (F): CB 42.392 42.392 42.448 -0.056 RESID 124 (F): H 9.065 9.065 9.110 -0.045 RESID 125 (I): N 127.599 127.599 122.626 4.973 RESID 125 (I): HA 4.268 4.268 3.981 0.287 RESID 125 (I): C 173.652 173.652 174.878 -1.226 RESID 125 (I): CA 61.605 61.605 59.678 1.927 RESID 125 (I): CB 39.533 39.533 38.983 0.549 RESID 125 (I): H 9.498 9.498 9.125 0.373 RESID 126 (V): N 126.693 126.693 125.117 1.576 RESID 126 (V): HA 4.595 4.595 4.702 -0.107 RESID 126 (V): CA 58.380 58.380 58.593 -0.213 RESID 126 (V): CB 32.597 32.597 31.896 0.701 RESID 126 (V): H 8.169 8.169 8.305 -0.136 RESID 127 (P): HA 4.044 4.044 4.576 -0.532 RESID 127 (P): CA 63.380 63.380 62.911 0.469 RESID 127 (P): CB 31.735 31.735 30.314 1.421 RESID 128 (G): N 108.589 108.589 114.094 -5.505 RESID 128 (G): CA 45.443 45.443 45.929 -0.486 RESID 128 (G): H 8.022 8.022 8.273 -0.251 RESID 129 (S): N 113.115 113.115 114.434 -1.319 RESID 129 (S): H 7.992 7.992 7.864 0.128 RESID 130 (N): N 120.738 120.738 118.669 2.069 RESID 130 (N): C 178.419 178.419 176.064 2.355 RESID 130 (N): CA 57.337 57.337 56.783 0.554 RESID 130 (N): CB 41.958 41.958 38.572 3.386 RESID 130 (N): H 8.313 8.313 8.831 -0.518 RESID 131 (K): N 119.159 119.159 117.782 1.377 RESID 131 (K): HA 4.021 4.021 4.278 -0.257 RESID 131 (K): CA 58.749 58.749 58.744 0.005 RESID 131 (K): CB 29.565 29.565 32.595 -3.030 RESID 131 (K): H 7.881 7.881 8.335 -0.454 RESID 132 (K): N 117.399 117.399 120.240 -2.841 RESID 132 (K): CA 58.413 58.413 58.272 0.141 RESID 132 (K): CB 30.694 30.694 31.767 -1.073 RESID 132 (K): H 7.765 7.765 8.362 -0.597 RESID 133 (K): N 119.160 119.160 116.773 2.387 RESID 133 (K): CA 58.266 58.266 58.545 -0.279 RESID 133 (K): CB 30.981 30.981 31.717 -0.736 RESID 133 (K): H 8.070 8.070 7.883 0.187 RESID 134 (D): N 120.602 120.602 119.818 0.784 RESID 134 (D): CA 55.586 55.586 52.934 2.651 RESID 134 (D): CB 41.898 41.898 40.197 1.701 RESID 134 (D): H 8.255 8.255 7.572 0.682 RESID 135 (G): N 108.785 108.785 107.766 1.019 RESID 135 (G): CA 45.536 45.536 45.028 0.508 RESID 135 (G): H 8.451 8.451 7.590 0.861 RESID 136 (K): N 120.171 120.171 118.613 1.558 RESID 136 (K): H 8.127 8.127 8.233 -0.106 RESID 137 (N): N 118.588 118.588 117.519 1.069 RESID 137 (N): H 8.481 8.481 8.047 0.434 RESID 138 (K): N 121.739 121.739 119.670 2.069 RESID 138 (K): HA 4.241 4.241 3.860 0.381 RESID 138 (K): CA 56.760 56.760 58.655 -1.895 RESID 138 (K): CB 32.691 32.691 31.518 1.173 RESID 138 (K): H 8.318 8.318 8.567 -0.249 RESID 139 (E): N 120.980 120.980 120.480 0.500 RESID 139 (E): CA 57.235 57.235 59.764 -2.529 RESID 139 (E): CB 29.893 29.893 29.049 0.844 RESID 139 (E): H 8.478 8.478 8.567 -0.089 RESID 142 (Y): N 119.214 119.214 118.700 0.514 RESID 142 (Y): HA 5.023 5.023 3.944 1.079 RESID 142 (Y): C 175.419 175.419 177.972 -2.553 RESID 142 (Y): CA 57.200 57.200 58.426 -1.226 RESID 142 (Y): CB 39.165 39.165 37.166 1.999 RESID 142 (Y): H 7.992 7.992 7.590 0.402 RESID 143 (K): N 123.500 123.500 119.110 4.390 RESID 143 (K): HA 3.628 3.628 3.843 -0.215 RESID 143 (K): CA 59.619 59.619 60.142 -0.523 RESID 143 (K): CB 31.869 31.869 32.271 -0.402 RESID 143 (K): H 7.377 7.377 8.331 -0.954 RESID 144 (E): N 118.669 118.669 119.306 -0.637 RESID 144 (E): HA 4.735 4.735 4.013 0.722 RESID 144 (E): CA 59.865 59.865 59.525 0.340 RESID 144 (E): CB 29.004 29.004 29.236 -0.232 RESID 144 (E): H 8.583 8.583 8.022 0.561 RESID 145 (S): N 116.081 116.081 115.885 0.196 RESID 145 (S): HA 4.448 4.448 4.270 0.178 RESID 145 (S): CB 64.178 64.178 62.918 1.260 RESID 145 (S): H 8.117 8.117 7.944 0.173 RESID 146 (F): N 122.134 122.134 122.340 -0.206 RESID 146 (F): HA 4.022 4.022 4.204 -0.182 RESID 146 (F): C 175.751 175.751 177.613 -1.862 RESID 146 (F): CA 62.159 62.159 59.294 2.865 RESID 146 (F): CB 39.533 39.533 38.141 1.392 RESID 146 (F): H 8.553 8.553 8.168 0.385 RESID 147 (N): N 117.856 117.856 117.935 -0.079 RESID 147 (N): HA 4.269 4.269 4.312 -0.043 RESID 147 (N): CA 55.881 55.881 57.026 -1.145 RESID 147 (N): CB 37.663 37.663 38.609 -0.946 RESID 147 (N): H 8.809 8.809 8.770 0.039 RESID 148 (E): N 119.708 119.708 119.740 -0.032 RESID 148 (E): HA 4.021 4.021 4.042 -0.021 RESID 148 (E): CA 59.385 59.385 59.417 -0.032 RESID 148 (E): CB 29.784 29.784 29.607 0.177 RESID 148 (E): H 7.778 7.778 7.906 -0.128 RESID 149 (V): N 119.680 119.680 119.638 0.042 RESID 149 (V): HA 3.556 3.556 3.684 -0.128 RESID 149 (V): CA 66.625 66.625 67.233 -0.608 RESID 149 (V): CB 31.368 31.368 32.061 -0.693 RESID 149 (V): H 8.023 8.023 7.926 0.096 RESID 150 (V): N 119.684 119.684 116.354 3.330 RESID 150 (V): HA 3.163 3.163 3.646 -0.483 RESID 150 (V): C 177.270 177.270 177.851 -0.581 RESID 150 (V): CA 67.984 67.984 66.177 1.807 RESID 150 (V): CB 30.848 30.848 31.396 -0.548 RESID 150 (V): H 8.480 8.480 8.573 -0.093 RESID 151 (K): N 118.648 118.648 119.938 -1.290 RESID 151 (K): HA 4.027 4.027 4.029 -0.002 RESID 151 (K): CA 59.691 59.691 58.904 0.787 RESID 151 (K): CB 32.346 32.346 31.687 0.659 RESID 151 (K): H 7.584 7.584 7.894 -0.310 RESID 152 (E): N 120.177 120.177 120.406 -0.229 RESID 152 (E): HA 4.046 4.046 4.042 0.004 RESID 152 (E): CA 59.932 59.932 59.715 0.217 RESID 152 (E): CB 29.663 29.663 29.713 -0.050 RESID 152 (E): H 7.528 7.528 7.815 -0.287 RESID 153 (V): N 120.413 120.413 119.284 1.129 RESID 153 (V): HA 3.421 3.421 3.785 -0.364 RESID 153 (V): CA 67.196 67.196 65.618 1.578 RESID 153 (V): CB 31.600 31.600 32.045 -0.446 RESID 153 (V): H 8.665 8.665 7.902 0.763 RESID 154 (Q): N 118.232 118.232 119.055 -0.823 RESID 154 (Q): HA 3.982 3.982 4.042 -0.060 RESID 154 (Q): CA 59.651 59.651 58.203 1.448 RESID 154 (Q): CB 28.478 28.478 28.876 -0.398 RESID 154 (Q): H 8.950 8.950 7.870 1.080 RESID 155 (A): N 120.568 120.568 122.246 -1.678 RESID 155 (A): HA 4.223 4.223 4.217 0.006 RESID 155 (A): CA 55.071 55.071 53.255 1.816 RESID 155 (A): CB 17.952 17.952 19.387 -1.435 RESID 155 (A): H 7.486 7.486 7.976 -0.490 N HA C CA CB H RESID 38 (K): ----- -0.224 1.371 1.664 1.085 ----- RESID 39 (L): 0.687 0.211 -0.284 -1.299 -1.246 -0.297 RESID 40 (N): 2.368 -0.282 -1.556 1.513 2.396 1.261 RESID 41 (K): -6.397 0.034 0.222 -0.068 0.000 -0.426 RESID 42 (K): 0.023 -0.005 0.861 0.568 1.120 -0.607 RESID 43 (V): 2.222 -0.744 ----- 0.299 -0.308 1.098 RESID 44 (L): -1.225 -0.080 ----- 0.065 -0.547 -0.044 RESID 45 (K): 2.191 0.034 ----- 0.424 0.543 -0.421 RESID 46 (T): -1.140 0.558 -0.208 ----- -0.198 -0.280 RESID 47 (V): 0.973 -0.502 ----- 1.772 -0.131 0.645 RESID 48 (K): 3.211 0.384 0.843 0.313 0.360 0.186 RESID 49 (K): 0.636 -0.074 ----- 1.226 1.063 0.353 RESID 50 (A): 0.894 -0.498 ----- 0.338 1.393 1.099 RESID 51 (S): 1.765 0.665 1.744 0.143 -0.373 0.430 RESID 52 (K): 3.535 0.019 -0.342 0.305 -0.399 -0.142 RESID 53 (A): 0.027 -0.128 -1.500 0.460 0.050 -0.471 RESID 54 (K): -4.408 0.042 ----- 0.078 -1.828 -0.208 RESID 55 (N): 0.759 0.332 -0.419 -1.300 1.239 0.285 RESID 56 (V): -3.663 0.841 1.502 0.445 0.506 0.242 RESID 57 (K): 1.567 0.024 1.292 0.545 -3.066 0.282 RESID 58 (R): 3.823 -0.271 -0.106 1.477 0.902 0.550 RESID 59 (G): 2.499 ----- ----- 0.309 ----- -0.498 RESID 60 (V): -2.257 -0.253 -0.338 2.556 0.300 -0.508 RESID 61 (K): -1.783 -0.149 1.703 0.821 0.090 -0.281 RESID 62 (E): -2.044 -0.209 ----- -0.601 0.440 1.078 RESID 63 (V): 2.162 0.559 ----- 2.422 0.891 0.031 RESID 64 (V): -2.130 -0.277 0.460 2.012 0.040 0.454 RESID 65 (K): -2.593 -0.031 ----- -0.145 0.439 -0.156 RESID 66 (A): -0.669 -0.038 0.209 0.333 0.584 -0.281 RESID 67 (L): -0.412 0.180 ----- 0.299 0.638 0.697 RESID 68 (R): -0.917 -0.216 ----- 1.255 -0.734 0.348 RESID 69 (K): 0.842 0.090 -1.071 -1.029 -0.414 -0.184 RESID 70 (G): 1.035 ----- ----- 0.273 ----- -0.601 RESID 71 (E): 0.748 0.062 -0.950 0.594 0.384 -0.887 RESID 72 (K): -2.071 0.679 -0.845 -3.382 2.670 0.805 RESID 73 (G): -5.582 ----- -1.832 1.476 ----- -1.031 RESID 74 (L): 2.930 0.127 -1.717 1.084 4.641 0.821 RESID 75 (V): 4.221 0.453 -1.018 -0.232 -0.240 -0.030 RESID 76 (V): 0.004 0.350 -1.033 0.272 0.909 -0.223 RESID 77 (I): -1.276 -0.070 0.387 1.377 0.116 -0.146 RESID 78 (A): 0.340 -0.507 -0.095 2.500 -0.746 0.831 RESID 79 (G): -4.051 ----- -0.257 0.025 ----- 0.613 RESID 80 (D): 0.666 0.378 ----- 0.118 -1.033 0.954 RESID 81 (I): -3.002 0.308 -1.086 -1.018 -1.890 -0.590 RESID 82 (W): -2.114 -0.594 ----- 1.394 3.431 0.405 RESID 83 (P): ----- -0.372 ----- 0.377 1.512 ----- RESID 84 (A): 1.363 -0.351 ----- 1.331 0.728 -0.316 RESID 85 (D): -5.817 -0.107 -0.674 -1.744 -0.540 -0.750 RESID 86 (V): 1.521 0.189 -1.459 -0.041 0.723 0.107 RESID 87 (I): -12.905 0.919 0.046 -4.952 2.987 -1.164 RESID 88 (S): 0.678 0.273 ----- 0.456 -1.411 -0.228 RESID 89 (H): ----- 0.111 ----- -2.577 0.492 ----- RESID 90 (I): -0.653 -0.264 ----- -1.612 -1.643 -0.345 RESID 91 (P): ----- -1.426 -1.750 0.949 -0.173 ----- RESID 92 (V): -4.200 -0.145 ----- -0.148 -0.278 -1.206 RESID 93 (L): 1.361 0.125 2.179 -0.177 2.014 -0.123 RESID 94 (C): -1.521 -0.394 -0.177 2.880 -1.350 0.241 RESID 95 (E): 1.010 0.064 ----- 1.121 -0.249 0.017 RESID 96 (D): 3.606 -0.265 0.363 1.491 -0.860 0.747 RESID 97 (H): -0.911 -0.322 -0.777 1.467 -2.150 -0.224 RESID 98 (S): 1.472 0.312 1.524 -0.372 -1.218 -0.059 RESID 99 (V): -0.193 0.350 ----- 0.225 0.601 0.743 RESID 100 (P): ----- 0.166 -2.053 0.883 -0.431 ----- RESID 101 (Y): -3.187 0.274 ----- -1.459 0.094 -1.507 RESID 102 (I): -7.205 -0.028 -1.826 -4.979 0.655 -0.334 RESID 103 (F): -6.448 -0.201 1.029 -0.712 -0.095 -0.506 RESID 104 (I): -6.963 0.148 ----- -0.157 -3.283 0.267 RESID 105 (P): ----- -0.533 ----- 3.750 3.041 ----- RESID 106 (S): -10.068 0.601 ----- -1.602 2.049 -0.900 RESID 107 (K): -1.939 0.474 ----- -1.249 -0.322 0.781 RESID 108 (Q): 4.806 -0.032 ----- -0.396 0.890 -0.135 RESID 109 (D): 1.088 -0.007 ----- -0.096 0.450 -0.400 RESID 110 (L): 0.414 0.069 -0.529 -0.677 -0.243 -0.539 RESID 111 (G): -0.560 ----- -0.056 -0.363 ----- -0.079 RESID 112 (A): -2.144 0.191 ----- -1.024 -0.001 -0.241 RESID 113 (A): 0.501 0.243 ----- -1.035 0.111 -0.619 RESID 114 (G): 0.497 ----- ----- 0.400 ----- -0.061 RESID 115 (A): ----- 0.106 ----- 0.399 2.699 ----- RESID 116 (T): 3.074 ----- ----- -2.679 -5.722 0.180 RESID 118 (R): 3.579 ----- ----- ----- ----- 0.049 RESID 120 (T): 2.887 ----- -2.796 ----- ----- -0.104 RESID 121 (S): 0.123 -0.173 ----- 0.126 -0.433 -1.180 RESID 122 (V): -2.333 0.568 ----- -1.171 0.457 -0.465 RESID 123 (V): -9.203 0.211 -0.504 -0.749 1.096 0.671 RESID 124 (F): -6.150 0.159 1.515 -1.574 -0.056 -0.045 RESID 125 (I): 4.973 0.287 -1.226 1.927 0.549 0.373 RESID 126 (V): 1.576 -0.107 ----- -0.213 0.701 -0.136 RESID 127 (P): ----- -0.532 ----- 0.469 1.421 ----- RESID 128 (G): -5.505 ----- ----- -0.486 ----- -0.251 RESID 129 (S): -1.319 ----- ----- ----- ----- 0.128 RESID 130 (N): 2.069 ----- 2.355 0.554 3.386 -0.518 RESID 131 (K): 1.377 -0.257 ----- 0.005 -3.030 -0.454 RESID 132 (K): -2.841 ----- ----- 0.141 -1.073 -0.597 RESID 133 (K): 2.387 ----- ----- -0.279 -0.736 0.187 RESID 134 (D): 0.784 ----- ----- 2.651 1.701 0.682 RESID 135 (G): 1.019 ----- ----- 0.508 ----- 0.861 RESID 136 (K): 1.558 ----- ----- ----- ----- -0.106 RESID 137 (N): 1.069 ----- ----- ----- ----- 0.434 RESID 138 (K): 2.069 0.381 ----- -1.895 1.173 -0.249 RESID 139 (E): 0.500 ----- ----- -2.529 0.844 -0.089 RESID 142 (Y): 0.514 1.079 -2.553 -1.226 1.999 0.402 RESID 143 (K): 4.390 -0.215 ----- -0.523 -0.402 -0.954 RESID 144 (E): -0.637 0.722 ----- 0.340 -0.232 0.561 RESID 145 (S): 0.196 0.178 ----- ----- 1.260 0.173 RESID 146 (F): -0.206 -0.182 -1.862 2.865 1.392 0.385 RESID 147 (N): -0.079 -0.043 ----- -1.145 -0.946 0.039 RESID 148 (E): -0.032 -0.021 ----- -0.032 0.177 -0.128 RESID 149 (V): 0.042 -0.128 ----- -0.608 -0.693 0.096 RESID 150 (V): 3.330 -0.483 -0.581 1.807 -0.548 -0.093 RESID 151 (K): -1.290 -0.002 ----- 0.787 0.659 -0.310 RESID 152 (E): -0.229 0.004 ----- 0.217 -0.050 -0.287 RESID 153 (V): 1.129 -0.364 ----- 1.578 -0.446 0.763 RESID 154 (Q): -0.823 -0.060 ----- 1.448 -0.398 1.080 RESID 155 (A): -1.678 0.006 ----- 1.816 -1.435 -0.490 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 107 Average Difference: 0.437 +/- 3.173 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 112 Average Difference: -0.062 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 51 Average Difference: 0.272 +/- 1.246 ppm DATA CS_STAT_INFO CA RMS: 1.449 ppm Count: 107 Average Difference: -0.132 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 101 Average Difference: -0.183 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 107 Average Difference: 0.018 +/- 0.569 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 123.041 0.994 RESID 37 (K): HA 4.064 4.064 4.219 -0.155 RESID 37 (K): H 7.786 7.786 8.406 -0.620 RESID 38 (K): HA 4.026 4.026 4.274 -0.248 RESID 38 (K): C 179.176 179.176 178.278 0.898 RESID 38 (K): CA 59.781 59.781 58.668 1.113 RESID 38 (K): CB 32.626 32.626 32.105 0.521 RESID 39 (L): N 122.003 122.003 121.575 0.428 RESID 39 (L): HA 4.159 4.159 3.948 0.211 RESID 39 (L): C 178.232 178.232 178.863 -0.631 RESID 39 (L): CA 57.470 57.470 58.050 -0.580 RESID 39 (L): CB 40.343 40.343 41.148 -0.805 RESID 39 (L): H 7.877 7.877 8.114 -0.237 RESID 40 (N): N 118.692 118.692 116.205 2.487 RESID 40 (N): HA 3.997 3.997 4.254 -0.257 RESID 40 (N): C 176.054 176.054 177.200 -1.146 RESID 40 (N): CA 57.622 57.622 56.686 0.936 RESID 40 (N): CB 40.113 40.113 38.429 1.684 RESID 40 (N): H 9.313 9.313 7.770 1.543 RESID 41 (K): N 115.497 115.497 120.676 -5.179 RESID 41 (K): HA 3.928 3.928 3.850 0.078 RESID 41 (K): C 179.133 179.133 178.813 0.320 RESID 41 (K): CA 59.909 59.909 59.532 0.377 RESID 41 (K): CB 32.256 32.256 32.217 0.039 RESID 41 (K): H 7.230 7.230 7.843 -0.613 RESID 42 (K): N 118.961 118.961 119.249 -0.288 RESID 42 (K): HA 4.040 4.040 3.942 0.098 RESID 42 (K): C 180.272 180.272 179.121 1.151 RESID 42 (K): CA 59.988 59.988 59.664 0.324 RESID 42 (K): CB 33.462 33.462 32.393 1.069 RESID 42 (K): H 7.367 7.367 8.216 -0.849 RESID 43 (V): N 122.400 122.400 119.572 2.828 RESID 43 (V): HA 3.303 3.303 3.921 -0.618 RESID 43 (V): CA 67.430 67.430 66.937 0.493 RESID 43 (V): CB 31.374 31.374 31.461 -0.087 RESID 43 (V): H 9.215 9.215 8.201 1.014 RESID 44 (L): N 119.626 119.626 121.494 -1.868 RESID 44 (L): HA 3.833 3.833 3.967 -0.134 RESID 44 (L): CA 58.453 58.453 58.360 0.093 RESID 44 (L): CB 41.171 41.171 41.718 -0.547 RESID 44 (L): H 8.471 8.471 8.358 0.113 RESID 45 (K): N 119.761 119.761 118.681 1.080 RESID 45 (K): HA 4.026 4.026 4.034 -0.008 RESID 45 (K): CA 59.919 59.919 58.830 1.089 RESID 45 (K): CB 32.430 32.430 31.567 0.863 RESID 45 (K): H 7.883 7.883 8.186 -0.303 RESID 46 (T): N 116.469 116.469 117.417 -0.948 RESID 46 (T): HA 4.339 4.339 3.447 0.892 RESID 46 (T): C 175.987 175.987 176.041 -0.054 RESID 46 (T): CB 68.013 68.013 68.082 -0.069 RESID 46 (T): H 7.805 7.805 7.990 -0.185 RESID 47 (V): N 121.907 121.907 121.419 0.488 RESID 47 (V): HA 3.232 3.232 3.945 -0.713 RESID 47 (V): CA 67.331 67.331 66.091 1.240 RESID 47 (V): CB 31.438 31.438 31.806 -0.368 RESID 47 (V): H 8.782 8.782 8.350 0.432 RESID 48 (K): N 122.393 122.393 119.431 2.962 RESID 48 (K): HA 4.258 4.258 4.019 0.239 RESID 48 (K): C 179.808 179.808 178.912 0.896 RESID 48 (K): CA 59.999 59.999 59.417 0.582 RESID 48 (K): CB 32.553 32.553 32.181 0.372 RESID 48 (K): H 8.171 8.171 7.937 0.234 RESID 49 (K): N 118.852 118.852 118.942 -0.090 RESID 49 (K): HA 3.973 3.973 4.213 -0.240 RESID 49 (K): CA 59.811 59.811 58.097 1.714 RESID 49 (K): CB 33.389 33.389 32.257 1.132 RESID 49 (K): H 7.941 7.941 7.793 0.148 RESID 50 (A): N 122.047 122.047 122.528 -0.481 RESID 50 (A): HA 3.496 3.496 4.109 -0.613 RESID 50 (A): CA 54.709 54.709 55.067 -0.358 RESID 50 (A): CB 18.917 18.917 17.879 1.038 RESID 50 (A): H 8.544 8.544 8.269 0.275 RESID 51 (S): N 116.561 116.561 113.868 2.693 RESID 51 (S): HA 4.730 4.730 4.140 0.590 RESID 51 (S): C 178.560 178.560 177.040 1.520 RESID 51 (S): CA 61.680 61.680 61.430 0.250 RESID 51 (S): CB 62.551 62.551 62.953 -0.402 RESID 51 (S): H 8.551 8.551 8.183 0.368 RESID 52 (K): N 124.890 124.890 121.732 3.158 RESID 52 (K): HA 4.072 4.072 4.129 -0.057 RESID 52 (K): C 177.377 177.377 177.362 0.015 RESID 52 (K): CA 58.931 58.931 58.484 0.447 RESID 52 (K): CB 31.961 31.961 32.621 -0.660 RESID 52 (K): H 7.578 7.578 7.985 -0.407 RESID 53 (A): N 118.628 118.628 118.653 -0.025 RESID 53 (A): HA 4.285 4.285 4.324 -0.039 RESID 53 (A): C 175.061 175.061 176.546 -1.485 RESID 53 (A): CA 51.822 51.822 51.589 0.233 RESID 53 (A): CB 19.390 19.390 19.146 0.244 RESID 53 (A): H 7.112 7.112 7.540 -0.428 RESID 54 (K): N 111.984 111.984 116.859 -4.875 RESID 54 (K): HA 4.026 4.026 3.998 0.028 RESID 54 (K): CA 57.222 57.222 57.190 0.032 RESID 54 (K): CB 28.387 28.387 30.046 -1.659 RESID 54 (K): H 7.653 7.653 7.828 -0.175 RESID 55 (N): N 116.088 116.088 115.218 0.870 RESID 55 (N): HA 5.102 5.102 4.806 0.296 RESID 55 (N): C 172.975 172.975 174.000 -1.025 RESID 55 (N): CA 51.215 51.215 53.285 -2.070 RESID 55 (N): CB 40.316 40.316 40.191 0.125 RESID 55 (N): H 8.118 8.118 7.696 0.422 RESID 56 (V): N 114.959 114.959 118.400 -3.441 RESID 56 (V): HA 4.938 4.938 4.073 0.865 RESID 56 (V): C 175.409 175.409 173.796 1.613 RESID 56 (V): CA 60.901 60.901 59.724 1.177 RESID 56 (V): CB 35.368 35.368 33.990 1.378 RESID 56 (V): H 7.628 7.628 7.503 0.125 RESID 57 (K): N 126.485 126.485 126.668 -0.183 RESID 57 (K): HA 4.712 4.712 4.592 0.120 RESID 57 (K): C 175.394 175.394 174.647 0.747 RESID 57 (K): CA 54.485 54.485 54.475 0.010 RESID 57 (K): CB 33.669 33.669 36.322 -2.653 RESID 57 (K): H 8.987 8.987 8.575 0.412 RESID 58 (R): N 122.011 122.011 120.060 1.951 RESID 58 (R): HA 4.837 4.837 4.863 -0.026 RESID 58 (R): C 175.930 175.930 175.510 0.420 RESID 58 (R): CA 55.872 55.872 55.238 0.634 RESID 58 (R): CB 33.513 33.513 32.379 1.134 RESID 58 (R): H 9.024 9.024 8.536 0.488 RESID 59 (G): N 111.007 111.007 112.711 -1.704 RESID 59 (G): CA 44.790 44.790 44.740 0.050 RESID 59 (G): H 8.315 8.315 8.923 -0.608 RESID 60 (V): N 119.423 119.423 121.730 -2.307 RESID 60 (V): HA 3.156 3.156 3.751 -0.595 RESID 60 (V): C 176.562 176.562 176.876 -0.314 RESID 60 (V): CA 68.037 68.037 65.238 2.799 RESID 60 (V): CB 32.050 32.050 32.128 -0.078 RESID 60 (V): H 8.152 8.152 8.390 -0.238 RESID 61 (K): N 117.316 117.316 117.773 -0.457 RESID 61 (K): HA 3.919 3.919 4.072 -0.153 RESID 61 (K): C 180.130 180.130 178.921 1.209 RESID 61 (K): CA 60.157 60.157 59.312 0.845 RESID 61 (K): CB 32.041 32.041 31.698 0.343 RESID 61 (K): H 8.156 8.156 8.674 -0.518 RESID 62 (E): N 117.535 117.535 119.355 -1.820 RESID 62 (E): HA 3.961 3.961 4.236 -0.275 RESID 62 (E): CA 58.787 58.787 58.955 -0.168 RESID 62 (E): CB 29.843 29.843 29.578 0.265 RESID 62 (E): H 8.531 8.531 7.739 0.792 RESID 63 (V): N 120.589 120.589 117.485 3.104 RESID 63 (V): HA 3.498 3.498 2.895 0.603 RESID 63 (V): CA 68.099 68.099 66.203 1.897 RESID 63 (V): CB 31.376 31.376 31.299 0.077 RESID 63 (V): H 8.255 8.255 8.001 0.254 RESID 64 (V): N 118.570 118.570 120.375 -1.805 RESID 64 (V): HA 3.359 3.359 3.535 -0.176 RESID 64 (V): C 177.549 177.549 177.587 -0.038 RESID 64 (V): CA 67.456 67.456 66.706 0.750 RESID 64 (V): CB 31.233 31.233 31.292 -0.059 RESID 64 (V): H 8.535 8.535 7.990 0.545 RESID 65 (K): N 117.926 117.926 120.089 -2.163 RESID 65 (K): HA 3.875 3.875 3.875 0.000 RESID 65 (K): CA 59.811 59.811 59.684 0.127 RESID 65 (K): CB 32.715 32.715 32.367 0.348 RESID 65 (K): H 7.538 7.538 7.816 -0.278 RESID 66 (A): N 120.475 120.475 121.316 -0.841 RESID 66 (A): HA 4.071 4.071 4.080 -0.009 RESID 66 (A): C 179.596 179.596 179.219 0.377 RESID 66 (A): CA 55.051 55.051 54.736 0.315 RESID 66 (A): CB 18.901 18.901 17.888 1.013 RESID 66 (A): H 7.496 7.496 7.911 -0.415 RESID 67 (L): N 119.357 119.357 119.415 -0.058 RESID 67 (L): HA 3.854 3.854 3.711 0.143 RESID 67 (L): CA 57.859 57.859 57.442 0.417 RESID 67 (L): CB 42.442 42.442 41.794 0.648 RESID 67 (L): H 8.376 8.376 7.624 0.752 RESID 68 (R): N 116.045 116.045 115.110 0.935 RESID 68 (R): HA 3.802 3.802 3.991 -0.189 RESID 68 (R): CA 59.306 59.306 57.652 1.654 RESID 68 (R): CB 29.759 29.759 30.159 -0.400 RESID 68 (R): H 8.091 8.091 7.865 0.226 RESID 69 (K): N 117.845 117.845 119.102 -1.257 RESID 69 (K): HA 4.255 4.255 4.149 0.106 RESID 69 (K): C 176.831 176.831 178.072 -1.241 RESID 69 (K): CA 56.548 56.548 57.543 -0.995 RESID 69 (K): CB 32.710 32.710 33.007 -0.297 RESID 69 (K): H 7.616 7.616 7.779 -0.163 RESID 70 (G): N 106.783 106.783 106.237 0.546 RESID 70 (G): CA 45.537 45.537 45.228 0.309 RESID 70 (G): H 7.739 7.739 8.391 -0.652 RESID 71 (E): N 119.424 119.424 119.393 0.031 RESID 71 (E): HA 4.226 4.226 4.131 0.095 RESID 71 (E): C 175.400 175.400 176.109 -0.709 RESID 71 (E): CA 57.414 57.414 56.872 0.542 RESID 71 (E): CB 29.442 29.442 29.017 0.425 RESID 71 (E): H 7.698 7.698 8.417 -0.719 RESID 72 (K): N 118.290 118.290 121.987 -3.697 RESID 72 (K): HA 4.903 4.903 4.117 0.786 RESID 72 (K): C 175.809 175.809 176.064 -0.255 RESID 72 (K): CA 53.791 53.791 57.227 -3.436 RESID 72 (K): CB 34.781 34.781 32.290 2.491 RESID 72 (K): H 8.223 8.223 7.267 0.956 RESID 73 (G): N 104.682 104.682 111.908 -7.226 RESID 73 (G): C 171.884 171.884 173.844 -1.960 RESID 73 (G): CA 46.360 46.360 44.907 1.454 RESID 73 (G): H 7.217 7.217 8.268 -1.051 RESID 74 (L): N 125.372 125.372 121.805 3.567 RESID 74 (L): HA 4.994 4.994 4.805 0.189 RESID 74 (L): C 174.380 174.380 176.064 -1.684 RESID 74 (L): CA 54.363 54.363 53.437 0.926 RESID 74 (L): CB 47.028 47.028 43.218 3.810 RESID 74 (L): H 8.945 8.945 8.175 0.770 RESID 75 (V): N 130.967 130.967 124.439 6.528 RESID 75 (V): HA 4.644 4.644 4.325 0.319 RESID 75 (V): C 173.667 173.667 174.562 -0.895 RESID 75 (V): CA 62.273 62.273 61.349 0.924 RESID 75 (V): CB 32.591 32.591 32.249 0.342 RESID 75 (V): H 8.551 8.551 9.037 -0.486 RESID 76 (V): N 127.493 127.493 127.119 0.374 RESID 76 (V): HA 4.660 4.660 4.336 0.324 RESID 76 (V): C 173.669 173.669 174.829 -1.160 RESID 76 (V): CA 60.899 60.899 61.247 -0.348 RESID 76 (V): CB 33.346 33.346 32.725 0.621 RESID 76 (V): H 8.804 8.804 9.067 -0.263 RESID 77 (I): N 125.646 125.646 126.660 -1.014 RESID 77 (I): HA 4.444 4.444 4.548 -0.104 RESID 77 (I): C 174.817 174.817 174.415 0.402 RESID 77 (I): CA 59.700 59.700 58.111 1.589 RESID 77 (I): CB 39.977 39.977 40.104 -0.127 RESID 77 (I): H 8.613 8.613 8.516 0.097 RESID 78 (A): N 128.691 128.691 128.922 -0.231 RESID 78 (A): HA 4.459 4.459 5.188 -0.729 RESID 78 (A): C 177.584 177.584 178.439 -0.855 RESID 78 (A): CA 52.372 52.372 49.901 2.471 RESID 78 (A): CB 19.504 19.504 19.662 -0.158 RESID 78 (A): H 8.565 8.565 7.923 0.642 RESID 79 (G): N 103.957 103.957 110.580 -6.623 RESID 79 (G): C 173.252 173.252 175.135 -1.883 RESID 79 (G): CA 45.764 45.764 46.426 -0.662 RESID 79 (G): H 9.083 9.083 8.678 0.405 RESID 80 (D): N 118.632 118.632 120.547 -1.915 RESID 80 (D): HA 4.918 4.918 5.086 -0.168 RESID 80 (D): CA 52.689 52.689 53.050 -0.361 RESID 80 (D): CB 39.118 39.118 40.089 -0.971 RESID 80 (D): H 8.695 8.695 8.388 0.307 RESID 81 (I): N 117.935 117.935 118.480 -0.545 RESID 81 (I): HA 4.179 4.179 4.511 -0.332 RESID 81 (I): C 172.890 172.890 174.313 -1.423 RESID 81 (I): CA 59.242 59.242 59.679 -0.437 RESID 81 (I): CB 39.253 39.253 41.094 -1.841 RESID 81 (I): H 6.730 6.730 7.136 -0.406 RESID 82 (W): N 123.585 123.585 124.636 -1.051 RESID 82 (W): HA 4.587 4.587 5.101 -0.514 RESID 82 (W): CA 55.386 55.386 55.277 0.109 RESID 82 (W): CB 32.147 32.147 31.255 0.892 RESID 82 (W): H 7.804 7.804 8.651 -0.847 RESID 83 (P): HA 4.248 4.248 4.883 -0.635 RESID 83 (P): CA 62.712 62.712 62.695 0.017 RESID 83 (P): CB 34.011 34.011 32.575 1.436 RESID 84 (A): N 121.827 121.827 119.993 1.834 RESID 84 (A): HA 3.969 3.969 3.928 0.041 RESID 84 (A): CA 54.183 54.183 52.619 1.564 RESID 84 (A): CB 19.404 19.404 18.338 1.066 RESID 84 (A): H 8.198 8.198 8.459 -0.261 RESID 85 (D): N 114.049 114.049 119.915 -5.866 RESID 85 (D): HA 4.301 4.301 4.360 -0.059 RESID 85 (D): C 177.428 177.428 177.704 -0.276 RESID 85 (D): CA 55.777 55.777 56.798 -1.021 RESID 85 (D): CB 40.060 40.060 40.447 -0.387 RESID 85 (D): H 8.008 8.008 8.641 -0.633 RESID 86 (V): N 116.790 116.790 119.904 -3.114 RESID 86 (V): HA 3.841 3.841 3.615 0.226 RESID 86 (V): C 176.231 176.231 177.131 -0.900 RESID 86 (V): CA 65.332 65.332 65.071 0.261 RESID 86 (V): CB 32.123 32.123 31.572 0.551 RESID 86 (V): H 7.542 7.542 7.412 0.130 RESID 87 (I): N 107.529 107.529 119.025 -11.496 RESID 87 (I): HA 4.638 4.638 3.699 0.939 RESID 87 (I): C 178.026 178.026 177.061 0.965 RESID 87 (I): CA 59.806 59.806 64.934 -5.128 RESID 87 (I): CB 40.742 40.742 37.661 3.081 RESID 87 (I): H 7.310 7.310 8.357 -1.047 RESID 88 (S): N 116.004 116.004 113.755 2.249 RESID 88 (S): HA 4.566 4.566 4.324 0.242 RESID 88 (S): CA 61.760 61.760 60.664 1.096 RESID 88 (S): CB 62.391 62.391 64.045 -1.654 RESID 88 (S): H 7.827 7.827 7.873 -0.046 RESID 89 (H): HA 4.572 4.572 4.446 0.126 RESID 89 (H): CA 56.789 56.789 59.353 -2.564 RESID 89 (H): CB 30.527 30.527 30.224 0.303 RESID 90 (I): N 120.579 120.579 120.793 -0.214 RESID 90 (I): HA 3.512 3.512 3.539 -0.027 RESID 90 (I): CA 65.424 65.424 67.060 -1.636 RESID 90 (I): CB 34.176 34.176 35.812 -1.636 RESID 90 (I): H 7.764 7.764 8.280 -0.516 RESID 91 (P): HA 2.942 2.942 4.203 -1.261 RESID 91 (P): C 177.032 177.032 178.553 -1.521 RESID 91 (P): CA 66.842 66.842 66.225 0.617 RESID 91 (P): CB 31.206 31.206 31.122 0.084 RESID 92 (V): N 114.379 114.379 118.396 -4.017 RESID 92 (V): HA 3.574 3.574 3.612 -0.038 RESID 92 (V): CA 65.900 65.900 66.092 -0.192 RESID 92 (V): CB 31.600 31.600 31.829 -0.229 RESID 92 (V): H 6.497 6.497 7.586 -1.089 RESID 93 (L): N 120.522 120.522 117.955 2.567 RESID 93 (L): HA 4.227 4.227 4.090 0.137 RESID 93 (L): C 180.251 180.251 178.106 2.145 RESID 93 (L): CA 57.838 57.838 57.862 -0.024 RESID 93 (L): CB 43.172 43.172 40.795 2.377 RESID 93 (L): H 7.460 7.460 7.588 -0.128 RESID 94 (C): N 117.195 117.195 120.213 -3.018 RESID 94 (C): HA 3.867 3.867 4.258 -0.391 RESID 94 (C): C 176.362 176.362 177.155 -0.793 RESID 94 (C): CA 65.379 65.379 63.241 2.138 RESID 94 (C): CB 26.344 26.344 26.786 -0.442 RESID 94 (C): H 8.335 8.335 7.988 0.347 RESID 95 (E): N 120.777 120.777 119.253 1.524 RESID 95 (E): HA 4.209 4.209 4.163 0.046 RESID 95 (E): CA 59.760 59.760 58.665 1.095 RESID 95 (E): CB 29.201 29.201 29.633 -0.432 RESID 95 (E): H 8.235 8.235 8.288 -0.053 RESID 96 (D): N 120.910 120.910 117.863 3.047 RESID 96 (D): HA 4.292 4.292 4.481 -0.189 RESID 96 (D): C 177.890 177.890 177.371 0.519 RESID 96 (D): CA 57.235 57.235 56.191 1.044 RESID 96 (D): CB 40.580 40.580 41.423 -0.843 RESID 96 (D): H 8.509 8.509 7.668 0.841 RESID 97 (H): N 115.923 115.923 116.764 -0.841 RESID 97 (H): HA 4.495 4.495 4.699 -0.204 RESID 97 (H): C 173.548 173.548 173.958 -0.410 RESID 97 (H): CA 57.290 57.290 56.139 1.151 RESID 97 (H): CB 29.997 29.997 32.371 -2.374 RESID 97 (H): H 7.635 7.635 8.034 -0.399 RESID 98 (S): N 114.634 114.634 115.812 -1.178 RESID 98 (S): HA 4.489 4.489 4.127 0.362 RESID 98 (S): C 173.949 173.949 172.257 1.692 RESID 98 (S): CA 58.842 58.842 58.709 0.133 RESID 98 (S): CB 61.396 61.396 62.735 -1.339 RESID 98 (S): H 7.888 7.888 8.310 -0.422 RESID 99 (V): N 123.090 123.090 124.052 -0.962 RESID 99 (V): HA 4.721 4.721 4.345 0.376 RESID 99 (V): CA 58.978 58.978 58.710 0.268 RESID 99 (V): CB 35.228 35.228 34.865 0.363 RESID 99 (V): H 8.590 8.590 7.572 1.018 RESID 100 (P): HA 4.263 4.263 4.291 -0.028 RESID 100 (P): C 173.191 173.191 175.458 -2.267 RESID 100 (P): CA 63.427 63.427 62.489 0.938 RESID 100 (P): CB 31.863 31.863 31.460 0.403 RESID 101 (Y): N 114.702 114.702 122.175 -7.473 RESID 101 (Y): HA 5.925 5.925 5.512 0.413 RESID 101 (Y): CA 53.501 53.501 56.169 -2.668 RESID 101 (Y): CB 41.793 41.793 41.582 0.211 RESID 101 (Y): H 6.243 6.243 7.659 -1.416 RESID 102 (I): N 111.885 111.885 116.925 -5.040 RESID 102 (I): HA 4.502 4.502 4.471 0.031 RESID 102 (I): C 172.358 172.358 174.241 -1.883 RESID 102 (I): CA 55.442 55.442 60.453 -5.011 RESID 102 (I): CB 43.124 43.124 42.582 0.542 RESID 102 (I): H 7.986 7.986 8.734 -0.748 RESID 103 (F): N 122.274 122.274 128.460 -6.186 RESID 103 (F): HA 5.087 5.087 4.829 0.258 RESID 103 (F): C 176.173 176.173 174.452 1.721 RESID 103 (F): CA 56.103 56.103 57.424 -1.321 RESID 103 (F): CB 39.891 39.891 40.016 -0.125 RESID 103 (F): H 8.108 8.108 8.650 -0.542 RESID 104 (I): N 114.613 114.613 122.343 -7.730 RESID 104 (I): HA 4.927 4.927 4.712 0.215 RESID 104 (I): CA 57.831 57.831 57.244 0.587 RESID 104 (I): CB 38.302 38.302 38.658 -0.356 RESID 104 (I): H 8.843 8.843 8.277 0.566 RESID 105 (P): HA 4.093 4.093 4.478 -0.385 RESID 105 (P): CA 66.439 66.439 63.221 3.218 RESID 105 (P): CB 32.879 32.879 32.319 0.560 RESID 106 (S): N 106.896 106.896 111.625 -4.729 RESID 106 (S): HA 5.227 5.227 4.478 0.749 RESID 106 (S): CA 55.373 55.373 58.941 -3.568 RESID 106 (S): CB 64.696 64.696 64.569 0.128 RESID 106 (S): H 7.548 7.548 8.372 -0.824 RESID 107 (K): N 119.881 119.881 122.271 -2.390 RESID 107 (K): HA 4.191 4.191 3.882 0.309 RESID 107 (K): CA 58.623 58.623 59.785 -1.162 RESID 107 (K): CB 30.957 30.957 32.078 -1.121 RESID 107 (K): H 8.328 8.328 8.750 -0.422 RESID 108 (Q): N 123.720 123.720 117.909 5.811 RESID 108 (Q): HA 4.013 4.013 4.151 -0.138 RESID 108 (Q): CA 58.621 58.621 58.970 -0.349 RESID 108 (Q): CB 28.331 28.331 28.139 0.192 RESID 108 (Q): H 8.543 8.543 8.377 0.166 RESID 109 (D): N 121.068 121.068 119.753 1.315 RESID 109 (D): HA 4.353 4.353 4.313 0.040 RESID 109 (D): CA 56.941 56.941 57.562 -0.621 RESID 109 (D): CB 40.403 40.403 40.484 -0.081 RESID 109 (D): H 7.998 7.998 8.544 -0.546 RESID 110 (L): N 120.670 120.670 119.479 1.191 RESID 110 (L): HA 3.967 3.967 4.139 -0.172 RESID 110 (L): C 178.753 178.753 179.238 -0.485 RESID 110 (L): CA 57.080 57.080 57.431 -0.351 RESID 110 (L): CB 41.235 41.235 41.817 -0.582 RESID 110 (L): H 7.999 7.999 7.760 0.239 RESID 111 (G): N 105.512 105.512 107.016 -1.504 RESID 111 (G): C 175.517 175.517 176.049 -0.532 RESID 111 (G): CA 46.745 46.745 47.356 -0.611 RESID 111 (G): H 8.012 8.012 7.931 0.081 RESID 112 (A): N 122.891 122.891 124.849 -1.958 RESID 112 (A): HA 4.180 4.180 4.148 0.032 RESID 112 (A): CA 53.652 53.652 54.560 -0.908 RESID 112 (A): CB 18.482 18.482 18.484 -0.002 RESID 112 (A): H 7.785 7.785 8.235 -0.450 RESID 113 (A): N 121.205 121.205 119.401 1.804 RESID 113 (A): HA 4.213 4.213 4.041 0.172 RESID 113 (A): CA 53.503 53.503 53.436 0.067 RESID 113 (A): CB 18.897 18.897 19.555 -0.658 RESID 113 (A): H 7.787 7.787 7.767 0.020 RESID 114 (G): N 104.082 104.082 101.851 2.231 RESID 114 (G): CA 44.764 44.764 44.890 -0.126 RESID 114 (G): H 7.756 7.756 7.853 -0.097 RESID 115 (A): HA 4.061 4.061 4.702 -0.641 RESID 115 (A): CA 53.192 53.192 52.224 0.969 RESID 115 (A): CB 19.493 19.493 20.478 -0.985 RESID 116 (T): N 116.258 116.258 114.220 2.038 RESID 116 (T): CA 57.223 57.223 61.439 -4.216 RESID 116 (T): CB 64.784 64.784 67.670 -2.886 RESID 116 (T): H 8.121 8.121 7.824 0.297 RESID 118 (R): N 122.269 122.269 118.689 3.580 RESID 118 (R): H 8.128 8.128 7.713 0.415 RESID 120 (T): N 120.171 120.171 116.295 3.876 RESID 120 (T): C 172.729 172.729 174.030 -1.301 RESID 120 (T): H 8.127 8.127 8.054 0.073 RESID 121 (S): N 115.808 115.808 114.847 0.961 RESID 121 (S): HA 4.280 4.280 4.581 -0.301 RESID 121 (S): CA 59.573 59.573 58.940 0.634 RESID 121 (S): CB 64.384 64.384 64.269 0.116 RESID 121 (S): H 7.045 7.045 8.330 -1.285 RESID 122 (V): N 115.790 115.790 118.249 -2.459 RESID 122 (V): HA 5.203 5.203 4.604 0.599 RESID 122 (V): CA 59.412 59.412 61.329 -1.917 RESID 122 (V): CB 32.729 32.729 32.959 -0.230 RESID 122 (V): H 7.082 7.082 7.631 -0.549 RESID 123 (V): N 119.313 119.313 120.927 -1.614 RESID 123 (V): HA 5.097 5.097 5.146 -0.049 RESID 123 (V): C 172.990 172.990 173.923 -0.933 RESID 123 (V): CA 58.925 58.925 59.373 -0.448 RESID 123 (V): CB 35.929 35.929 34.775 1.154 RESID 123 (V): H 8.948 8.948 8.494 0.454 RESID 124 (F): N 122.616 122.616 125.131 -2.515 RESID 124 (F): HA 5.641 5.641 5.443 0.198 RESID 124 (F): C 174.686 174.686 173.374 1.312 RESID 124 (F): CA 52.579 52.579 54.807 -2.228 RESID 124 (F): CB 42.392 42.392 42.464 -0.072 RESID 124 (F): H 9.065 9.065 8.908 0.157 RESID 125 (I): N 127.599 127.599 123.008 4.591 RESID 125 (I): HA 4.268 4.268 3.957 0.311 RESID 125 (I): C 173.652 173.652 175.068 -1.416 RESID 125 (I): CA 61.605 61.605 60.217 1.388 RESID 125 (I): CB 39.533 39.533 38.422 1.111 RESID 125 (I): H 9.498 9.498 8.926 0.572 RESID 126 (V): N 126.693 126.693 125.165 1.528 RESID 126 (V): HA 4.595 4.595 4.675 -0.080 RESID 126 (V): CA 58.380 58.380 58.755 -0.375 RESID 126 (V): CB 32.597 32.597 32.251 0.346 RESID 126 (V): H 8.169 8.169 8.695 -0.526 RESID 127 (P): HA 4.044 4.044 4.467 -0.423 RESID 127 (P): CA 63.380 63.380 62.695 0.685 RESID 127 (P): CB 31.735 31.735 29.923 1.812 RESID 128 (G): N 108.589 108.589 112.652 -4.063 RESID 128 (G): CA 45.443 45.443 45.880 -0.437 RESID 128 (G): H 8.022 8.022 8.708 -0.686 RESID 129 (S): N 113.115 113.115 119.062 -5.947 RESID 129 (S): H 7.992 7.992 8.071 -0.079 RESID 130 (N): N 120.738 120.738 120.948 -0.210 RESID 130 (N): C 178.419 178.419 176.860 1.559 RESID 130 (N): CA 57.337 57.337 56.116 1.221 RESID 130 (N): CB 41.958 41.958 38.464 3.494 RESID 130 (N): H 8.313 8.313 8.998 -0.685 RESID 131 (K): N 119.159 119.159 117.087 2.072 RESID 131 (K): HA 4.021 4.021 4.149 -0.128 RESID 131 (K): CA 58.749 58.749 58.023 0.726 RESID 131 (K): CB 29.565 29.565 32.189 -2.624 RESID 131 (K): H 7.881 7.881 8.341 -0.460 RESID 132 (K): N 117.399 117.399 120.417 -3.018 RESID 132 (K): CA 58.413 58.413 58.301 0.112 RESID 132 (K): CB 30.694 30.694 32.250 -1.556 RESID 132 (K): H 7.765 7.765 7.955 -0.190 RESID 133 (K): N 119.160 119.160 117.762 1.398 RESID 133 (K): CA 58.266 58.266 58.470 -0.204 RESID 133 (K): CB 30.981 30.981 32.127 -1.146 RESID 133 (K): H 8.070 8.070 7.587 0.483 RESID 134 (D): N 120.602 120.602 117.478 3.124 RESID 134 (D): CA 55.586 55.586 54.463 1.123 RESID 134 (D): CB 41.898 41.898 40.813 1.085 RESID 134 (D): H 8.255 8.255 7.738 0.517 RESID 135 (G): N 108.785 108.785 108.564 0.221 RESID 135 (G): CA 45.536 45.536 45.263 0.273 RESID 135 (G): H 8.451 8.451 7.960 0.491 RESID 136 (K): N 120.171 120.171 119.726 0.445 RESID 136 (K): H 8.127 8.127 8.297 -0.170 RESID 137 (N): N 118.588 118.588 123.450 -4.862 RESID 137 (N): H 8.481 8.481 8.586 -0.105 RESID 138 (K): N 121.739 121.739 119.390 2.349 RESID 138 (K): HA 4.241 4.241 4.433 -0.192 RESID 138 (K): CA 56.760 56.760 57.003 -0.243 RESID 138 (K): CB 32.691 32.691 32.541 0.150 RESID 138 (K): H 8.318 8.318 8.141 0.177 RESID 139 (E): N 120.980 120.980 120.436 0.544 RESID 139 (E): CA 57.235 57.235 58.849 -1.614 RESID 139 (E): CB 29.893 29.893 28.741 1.152 RESID 139 (E): H 8.478 8.478 8.720 -0.242 RESID 142 (Y): N 119.214 119.214 119.338 -0.124 RESID 142 (Y): HA 5.023 5.023 4.012 1.011 RESID 142 (Y): C 175.419 175.419 178.227 -2.808 RESID 142 (Y): CA 57.200 57.200 60.964 -3.764 RESID 142 (Y): CB 39.165 39.165 37.855 1.310 RESID 142 (Y): H 7.992 7.992 8.647 -0.655 RESID 143 (K): N 123.500 123.500 118.842 4.658 RESID 143 (K): HA 3.628 3.628 3.967 -0.339 RESID 143 (K): CA 59.619 59.619 59.001 0.618 RESID 143 (K): CB 31.869 31.869 31.922 -0.053 RESID 143 (K): H 7.377 7.377 7.975 -0.598 RESID 144 (E): N 118.669 118.669 119.231 -0.562 RESID 144 (E): HA 4.735 4.735 4.033 0.702 RESID 144 (E): CA 59.865 59.865 59.404 0.461 RESID 144 (E): CB 29.004 29.004 29.068 -0.064 RESID 144 (E): H 8.583 8.583 8.132 0.451 RESID 145 (S): N 116.081 116.081 116.105 -0.024 RESID 145 (S): HA 4.448 4.448 4.240 0.208 RESID 145 (S): CB 64.178 64.178 63.050 1.128 RESID 145 (S): H 8.117 8.117 8.023 0.094 RESID 146 (F): N 122.134 122.134 122.876 -0.742 RESID 146 (F): HA 4.022 4.022 4.220 -0.198 RESID 146 (F): C 175.751 175.751 177.713 -1.962 RESID 146 (F): CA 62.159 62.159 59.000 3.159 RESID 146 (F): CB 39.533 39.533 38.048 1.485 RESID 146 (F): H 8.553 8.553 8.179 0.374 RESID 147 (N): N 117.856 117.856 117.621 0.235 RESID 147 (N): HA 4.269 4.269 4.326 -0.057 RESID 147 (N): CA 55.881 55.881 56.983 -1.102 RESID 147 (N): CB 37.663 37.663 38.596 -0.934 RESID 147 (N): H 8.809 8.809 8.745 0.064 RESID 148 (E): N 119.708 119.708 119.836 -0.128 RESID 148 (E): HA 4.021 4.021 4.042 -0.021 RESID 148 (E): CA 59.385 59.385 59.558 -0.173 RESID 148 (E): CB 29.784 29.784 29.495 0.289 RESID 148 (E): H 7.778 7.778 7.936 -0.158 RESID 149 (V): N 119.680 119.680 119.770 -0.090 RESID 149 (V): HA 3.556 3.556 3.778 -0.222 RESID 149 (V): CA 66.625 66.625 65.996 0.629 RESID 149 (V): CB 31.368 31.368 31.234 0.134 RESID 149 (V): H 8.023 8.023 8.214 -0.191 RESID 150 (V): N 119.684 119.684 116.303 3.381 RESID 150 (V): HA 3.163 3.163 3.644 -0.481 RESID 150 (V): C 177.270 177.270 178.297 -1.027 RESID 150 (V): CA 67.984 67.984 66.063 1.921 RESID 150 (V): CB 30.848 30.848 31.029 -0.181 RESID 150 (V): H 8.480 8.480 8.581 -0.101 RESID 151 (K): N 118.648 118.648 120.579 -1.931 RESID 151 (K): HA 4.027 4.027 4.114 -0.087 RESID 151 (K): CA 59.691 59.691 58.944 0.747 RESID 151 (K): CB 32.346 32.346 31.788 0.558 RESID 151 (K): H 7.584 7.584 8.024 -0.441 RESID 152 (E): N 120.177 120.177 120.010 0.167 RESID 152 (E): HA 4.046 4.046 4.026 0.020 RESID 152 (E): CA 59.932 59.932 59.693 0.239 RESID 152 (E): CB 29.663 29.663 29.647 0.016 RESID 152 (E): H 7.528 7.528 7.950 -0.422 RESID 153 (V): N 120.413 120.413 119.100 1.313 RESID 153 (V): HA 3.421 3.421 3.819 -0.398 RESID 153 (V): CA 67.196 67.196 65.667 1.529 RESID 153 (V): CB 31.600 31.600 32.137 -0.537 RESID 153 (V): H 8.665 8.665 8.245 0.420 RESID 154 (Q): N 118.232 118.232 119.387 -1.155 RESID 154 (Q): HA 3.982 3.982 4.049 -0.067 RESID 154 (Q): CA 59.651 59.651 58.405 1.246 RESID 154 (Q): CB 28.478 28.478 28.828 -0.350 RESID 154 (Q): H 8.950 8.950 7.892 1.058 RESID 155 (A): N 120.568 120.568 121.473 -0.905 RESID 155 (A): HA 4.223 4.223 4.264 -0.041 RESID 155 (A): CA 55.071 55.071 53.022 2.050 RESID 155 (A): CB 17.952 17.952 19.422 -1.470 RESID 155 (A): H 7.486 7.486 7.903 -0.417 N HA C CA CB H RESID 38 (K): ----- -0.248 0.898 1.113 0.521 ----- RESID 39 (L): 0.428 0.211 -0.631 -0.580 -0.805 -0.237 RESID 40 (N): 2.487 -0.257 -1.146 0.936 1.684 1.543 RESID 41 (K): -5.179 0.078 0.320 0.377 0.039 -0.613 RESID 42 (K): -0.288 0.098 1.151 0.324 1.069 -0.849 RESID 43 (V): 2.828 -0.618 ----- 0.493 -0.087 1.014 RESID 44 (L): -1.868 -0.134 ----- 0.093 -0.547 0.113 RESID 45 (K): 1.080 -0.008 ----- 1.089 0.863 -0.303 RESID 46 (T): -0.948 0.892 -0.054 ----- -0.069 -0.185 RESID 47 (V): 0.488 -0.713 ----- 1.240 -0.368 0.432 RESID 48 (K): 2.962 0.239 0.896 0.582 0.372 0.234 RESID 49 (K): -0.090 -0.240 ----- 1.714 1.132 0.148 RESID 50 (A): -0.481 -0.613 ----- -0.358 1.038 0.275 RESID 51 (S): 2.693 0.590 1.520 0.250 -0.402 0.368 RESID 52 (K): 3.158 -0.057 0.015 0.447 -0.660 -0.407 RESID 53 (A): -0.025 -0.039 -1.485 0.233 0.244 -0.428 RESID 54 (K): -4.875 0.028 ----- 0.032 -1.659 -0.175 RESID 55 (N): 0.870 0.296 -1.025 -2.070 0.125 0.422 RESID 56 (V): -3.441 0.865 1.613 1.177 1.378 0.125 RESID 57 (K): -0.183 0.120 0.747 0.010 -2.653 0.412 RESID 58 (R): 1.951 -0.026 0.420 0.634 1.134 0.488 RESID 59 (G): -1.704 ----- ----- 0.050 ----- -0.608 RESID 60 (V): -2.307 -0.595 -0.314 2.799 -0.078 -0.238 RESID 61 (K): -0.457 -0.153 1.209 0.845 0.343 -0.518 RESID 62 (E): -1.820 -0.275 ----- -0.168 0.265 0.792 RESID 63 (V): 3.104 0.603 ----- 1.897 0.077 0.254 RESID 64 (V): -1.805 -0.176 -0.038 0.750 -0.059 0.545 RESID 65 (K): -2.163 0.000 ----- 0.127 0.348 -0.278 RESID 66 (A): -0.841 -0.009 0.377 0.315 1.013 -0.415 RESID 67 (L): -0.058 0.143 ----- 0.417 0.648 0.752 RESID 68 (R): 0.935 -0.189 ----- 1.654 -0.400 0.226 RESID 69 (K): -1.257 0.106 -1.241 -0.995 -0.297 -0.163 RESID 70 (G): 0.546 ----- ----- 0.309 ----- -0.652 RESID 71 (E): 0.031 0.095 -0.709 0.542 0.425 -0.719 RESID 72 (K): -3.697 0.786 -0.255 -3.436 2.491 0.956 RESID 73 (G): -7.226 ----- -1.960 1.454 ----- -1.051 RESID 74 (L): 3.567 0.189 -1.684 0.926 3.810 0.770 RESID 75 (V): 6.528 0.319 -0.895 0.924 0.342 -0.486 RESID 76 (V): 0.374 0.324 -1.160 -0.348 0.621 -0.263 RESID 77 (I): -1.014 -0.104 0.402 1.589 -0.127 0.097 RESID 78 (A): -0.231 -0.729 -0.855 2.471 -0.158 0.642 RESID 79 (G): -6.623 ----- -1.883 -0.662 ----- 0.405 RESID 80 (D): -1.915 -0.168 ----- -0.361 -0.971 0.307 RESID 81 (I): -0.545 -0.332 -1.423 -0.437 -1.841 -0.406 RESID 82 (W): -1.051 -0.514 ----- 0.109 0.892 -0.847 RESID 83 (P): ----- -0.635 ----- 0.017 1.436 ----- RESID 84 (A): 1.834 0.041 ----- 1.564 1.066 -0.261 RESID 85 (D): -5.866 -0.059 -0.276 -1.021 -0.387 -0.633 RESID 86 (V): -3.114 0.226 -0.900 0.261 0.551 0.130 RESID 87 (I): -11.496 0.939 0.965 -5.128 3.081 -1.047 RESID 88 (S): 2.249 0.242 ----- 1.096 -1.654 -0.046 RESID 89 (H): ----- 0.126 ----- -2.564 0.303 ----- RESID 90 (I): -0.214 -0.027 ----- -1.636 -1.636 -0.516 RESID 91 (P): ----- -1.261 -1.521 0.617 0.084 ----- RESID 92 (V): -4.017 -0.038 ----- -0.192 -0.229 -1.089 RESID 93 (L): 2.567 0.137 2.145 -0.024 2.377 -0.128 RESID 94 (C): -3.018 -0.391 -0.793 2.138 -0.442 0.347 RESID 95 (E): 1.524 0.046 ----- 1.095 -0.432 -0.053 RESID 96 (D): 3.047 -0.189 0.519 1.044 -0.843 0.841 RESID 97 (H): -0.841 -0.204 -0.410 1.151 -2.374 -0.399 RESID 98 (S): -1.178 0.362 1.692 0.133 -1.339 -0.422 RESID 99 (V): -0.962 0.376 ----- 0.268 0.363 1.018 RESID 100 (P): ----- -0.028 -2.267 0.938 0.403 ----- RESID 101 (Y): -7.473 0.413 ----- -2.668 0.211 -1.416 RESID 102 (I): -5.040 0.031 -1.883 -5.011 0.542 -0.748 RESID 103 (F): -6.186 0.258 1.721 -1.321 -0.125 -0.542 RESID 104 (I): -7.730 0.215 ----- 0.587 -0.356 0.566 RESID 105 (P): ----- -0.385 ----- 3.218 0.560 ----- RESID 106 (S): -4.729 0.749 ----- -3.568 0.128 -0.824 RESID 107 (K): -2.390 0.309 ----- -1.162 -1.121 -0.422 RESID 108 (Q): 5.811 -0.138 ----- -0.349 0.192 0.166 RESID 109 (D): 1.315 0.040 ----- -0.621 -0.081 -0.546 RESID 110 (L): 1.191 -0.172 -0.485 -0.351 -0.582 0.239 RESID 111 (G): -1.504 ----- -0.532 -0.611 ----- 0.081 RESID 112 (A): -1.958 0.032 ----- -0.908 -0.002 -0.450 RESID 113 (A): 1.804 0.172 ----- 0.067 -0.658 0.020 RESID 114 (G): 2.231 ----- ----- -0.126 ----- -0.097 RESID 115 (A): ----- -0.641 ----- 0.969 -0.985 ----- RESID 116 (T): 2.038 ----- ----- -4.216 -2.886 0.297 RESID 118 (R): 3.580 ----- ----- ----- ----- 0.415 RESID 120 (T): 3.876 ----- -1.301 ----- ----- 0.073 RESID 121 (S): 0.961 -0.301 ----- 0.634 0.116 -1.285 RESID 122 (V): -2.459 0.599 ----- -1.917 -0.230 -0.549 RESID 123 (V): -1.614 -0.049 -0.933 -0.448 1.154 0.454 RESID 124 (F): -2.515 0.198 1.312 -2.228 -0.072 0.157 RESID 125 (I): 4.591 0.311 -1.416 1.388 1.111 0.572 RESID 126 (V): 1.528 -0.080 ----- -0.375 0.346 -0.526 RESID 127 (P): ----- -0.423 ----- 0.685 1.812 ----- RESID 128 (G): -4.063 ----- ----- -0.437 ----- -0.686 RESID 129 (S): -5.947 ----- ----- ----- ----- -0.079 RESID 130 (N): -0.210 ----- 1.559 1.221 3.494 -0.685 RESID 131 (K): 2.072 -0.128 ----- 0.726 -2.624 -0.460 RESID 132 (K): -3.018 ----- ----- 0.112 -1.556 -0.190 RESID 133 (K): 1.398 ----- ----- -0.204 -1.146 0.483 RESID 134 (D): 3.124 ----- ----- 1.123 1.085 0.517 RESID 135 (G): 0.221 ----- ----- 0.273 ----- 0.491 RESID 136 (K): 0.445 ----- ----- ----- ----- -0.170 RESID 137 (N): -4.862 ----- ----- ----- ----- -0.105 RESID 138 (K): 2.349 -0.192 ----- -0.243 0.150 0.177 RESID 139 (E): 0.544 ----- ----- -1.614 1.152 -0.242 RESID 142 (Y): -0.124 1.011 -2.808 -3.764 1.310 -0.655 RESID 143 (K): 4.658 -0.339 ----- 0.618 -0.053 -0.598 RESID 144 (E): -0.562 0.702 ----- 0.461 -0.064 0.451 RESID 145 (S): -0.024 0.208 ----- ----- 1.128 0.094 RESID 146 (F): -0.742 -0.198 -1.962 3.159 1.485 0.374 RESID 147 (N): 0.235 -0.057 ----- -1.102 -0.934 0.064 RESID 148 (E): -0.128 -0.021 ----- -0.173 0.289 -0.158 RESID 149 (V): -0.090 -0.222 ----- 0.629 0.134 -0.191 RESID 150 (V): 3.381 -0.481 -1.027 1.921 -0.181 -0.101 RESID 151 (K): -1.931 -0.087 ----- 0.747 0.558 -0.441 RESID 152 (E): 0.167 0.020 ----- 0.239 0.016 -0.422 RESID 153 (V): 1.313 -0.398 ----- 1.529 -0.537 0.420 RESID 154 (Q): -1.155 -0.067 ----- 1.246 -0.350 1.058 RESID 155 (A): -0.905 -0.041 ----- 2.050 -1.470 -0.417 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 107 Average Difference: 0.515 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 112 Average Difference: -0.038 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 51 Average Difference: 0.310 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 107 Average Difference: -0.079 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 101 Average Difference: -0.109 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 107 Average Difference: 0.068 +/- 0.550 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 123.690 0.345 RESID 37 (K): HA 4.064 4.064 4.215 -0.151 RESID 37 (K): H 7.786 7.786 8.419 -0.633 RESID 38 (K): HA 4.026 4.026 4.285 -0.259 RESID 38 (K): C 179.176 179.176 178.270 0.906 RESID 38 (K): CA 59.781 59.781 58.729 1.052 RESID 38 (K): CB 32.626 32.626 32.103 0.522 RESID 39 (L): N 122.003 122.003 121.110 0.893 RESID 39 (L): HA 4.159 4.159 3.985 0.174 RESID 39 (L): C 178.232 178.232 178.661 -0.429 RESID 39 (L): CA 57.470 57.470 58.282 -0.812 RESID 39 (L): CB 40.343 40.343 41.256 -0.913 RESID 39 (L): H 7.877 7.877 8.168 -0.291 RESID 40 (N): N 118.692 118.692 116.278 2.414 RESID 40 (N): HA 3.997 3.997 4.266 -0.269 RESID 40 (N): C 176.054 176.054 177.355 -1.301 RESID 40 (N): CA 57.622 57.622 56.805 0.817 RESID 40 (N): CB 40.113 40.113 38.530 1.583 RESID 40 (N): H 9.313 9.313 7.721 1.592 RESID 41 (K): N 115.497 115.497 119.423 -3.926 RESID 41 (K): HA 3.928 3.928 3.921 0.007 RESID 41 (K): C 179.133 179.133 179.039 0.094 RESID 41 (K): CA 59.909 59.909 59.226 0.683 RESID 41 (K): CB 32.256 32.256 32.066 0.189 RESID 41 (K): H 7.230 7.230 7.885 -0.655 RESID 42 (K): N 118.961 118.961 119.571 -0.610 RESID 42 (K): HA 4.040 4.040 3.993 0.047 RESID 42 (K): C 180.272 180.272 179.215 1.057 RESID 42 (K): CA 59.988 59.988 59.571 0.417 RESID 42 (K): CB 33.462 33.462 32.233 1.229 RESID 42 (K): H 7.367 7.367 8.119 -0.752 RESID 43 (V): N 122.400 122.400 119.680 2.720 RESID 43 (V): HA 3.303 3.303 3.813 -0.510 RESID 43 (V): CA 67.430 67.430 67.210 0.220 RESID 43 (V): CB 31.374 31.374 31.657 -0.283 RESID 43 (V): H 9.215 9.215 7.995 1.220 RESID 44 (L): N 119.626 119.626 121.160 -1.534 RESID 44 (L): HA 3.833 3.833 3.971 -0.138 RESID 44 (L): CA 58.453 58.453 58.327 0.126 RESID 44 (L): CB 41.171 41.171 41.390 -0.219 RESID 44 (L): H 8.471 8.471 8.175 0.296 RESID 45 (K): N 119.761 119.761 118.233 1.528 RESID 45 (K): HA 4.026 4.026 4.061 -0.035 RESID 45 (K): CA 59.919 59.919 58.995 0.924 RESID 45 (K): CB 32.430 32.430 31.571 0.859 RESID 45 (K): H 7.883 7.883 8.309 -0.426 RESID 46 (T): N 116.469 116.469 117.684 -1.215 RESID 46 (T): HA 4.339 4.339 3.903 0.436 RESID 46 (T): C 175.987 175.987 176.314 -0.327 RESID 46 (T): CB 68.013 68.013 68.596 -0.582 RESID 46 (T): H 7.805 7.805 8.165 -0.360 RESID 47 (V): N 121.907 121.907 121.516 0.391 RESID 47 (V): HA 3.232 3.232 3.949 -0.717 RESID 47 (V): CA 67.331 67.331 65.178 2.153 RESID 47 (V): CB 31.438 31.438 31.416 0.022 RESID 47 (V): H 8.782 8.782 8.656 0.126 RESID 48 (K): N 122.393 122.393 119.333 3.060 RESID 48 (K): HA 4.258 4.258 3.910 0.348 RESID 48 (K): C 179.808 179.808 178.931 0.877 RESID 48 (K): CA 59.999 59.999 59.523 0.476 RESID 48 (K): CB 32.553 32.553 32.191 0.362 RESID 48 (K): H 8.171 8.171 7.808 0.363 RESID 49 (K): N 118.852 118.852 118.029 0.823 RESID 49 (K): HA 3.973 3.973 4.094 -0.121 RESID 49 (K): CA 59.811 59.811 58.670 1.141 RESID 49 (K): CB 33.389 33.389 32.493 0.896 RESID 49 (K): H 7.941 7.941 7.825 0.116 RESID 50 (A): N 122.047 122.047 121.187 0.860 RESID 50 (A): HA 3.496 3.496 3.544 -0.048 RESID 50 (A): CA 54.709 54.709 53.969 0.740 RESID 50 (A): CB 18.917 18.917 17.360 1.557 RESID 50 (A): H 8.544 8.544 7.661 0.883 RESID 51 (S): N 116.561 116.561 114.725 1.836 RESID 51 (S): HA 4.730 4.730 4.055 0.675 RESID 51 (S): C 178.560 178.560 176.606 1.954 RESID 51 (S): CA 61.680 61.680 61.571 0.109 RESID 51 (S): CB 62.551 62.551 62.969 -0.418 RESID 51 (S): H 8.551 8.551 8.079 0.472 RESID 52 (K): N 124.890 124.890 122.263 2.627 RESID 52 (K): HA 4.072 4.072 4.133 -0.061 RESID 52 (K): C 177.377 177.377 177.251 0.126 RESID 52 (K): CA 58.931 58.931 57.909 1.022 RESID 52 (K): CB 31.961 31.961 32.339 -0.378 RESID 52 (K): H 7.578 7.578 7.726 -0.148 RESID 53 (A): N 118.628 118.628 119.541 -0.913 RESID 53 (A): HA 4.285 4.285 4.539 -0.254 RESID 53 (A): C 175.061 175.061 175.811 -0.750 RESID 53 (A): CA 51.822 51.822 51.343 0.479 RESID 53 (A): CB 19.390 19.390 18.857 0.533 RESID 53 (A): H 7.112 7.112 7.603 -0.491 RESID 54 (K): N 111.984 111.984 115.668 -3.684 RESID 54 (K): HA 4.026 4.026 3.817 0.209 RESID 54 (K): CA 57.222 57.222 57.611 -0.389 RESID 54 (K): CB 28.387 28.387 29.150 -0.763 RESID 54 (K): H 7.653 7.653 7.890 -0.237 RESID 55 (N): N 116.088 116.088 114.540 1.548 RESID 55 (N): HA 5.102 5.102 4.495 0.607 RESID 55 (N): C 172.975 172.975 174.746 -1.771 RESID 55 (N): CA 51.215 51.215 54.485 -3.270 RESID 55 (N): CB 40.316 40.316 39.274 1.042 RESID 55 (N): H 8.118 8.118 7.787 0.331 RESID 56 (V): N 114.959 114.959 119.224 -4.265 RESID 56 (V): HA 4.938 4.938 4.045 0.893 RESID 56 (V): C 175.409 175.409 174.618 0.791 RESID 56 (V): CA 60.901 60.901 60.494 0.407 RESID 56 (V): CB 35.368 35.368 33.461 1.907 RESID 56 (V): H 7.628 7.628 7.545 0.083 RESID 57 (K): N 126.485 126.485 127.139 -0.654 RESID 57 (K): HA 4.712 4.712 4.641 0.071 RESID 57 (K): C 175.394 175.394 174.587 0.807 RESID 57 (K): CA 54.485 54.485 53.962 0.523 RESID 57 (K): CB 33.669 33.669 36.120 -2.451 RESID 57 (K): H 8.987 8.987 8.474 0.513 RESID 58 (R): N 122.011 122.011 119.972 2.039 RESID 58 (R): HA 4.837 4.837 5.022 -0.185 RESID 58 (R): C 175.930 175.930 175.782 0.148 RESID 58 (R): CA 55.872 55.872 55.130 0.742 RESID 58 (R): CB 33.513 33.513 32.234 1.279 RESID 58 (R): H 9.024 9.024 8.567 0.457 RESID 59 (G): N 111.007 111.007 112.787 -1.780 RESID 59 (G): CA 44.790 44.790 44.944 -0.154 RESID 59 (G): H 8.315 8.315 9.136 -0.821 RESID 60 (V): N 119.423 119.423 122.388 -2.965 RESID 60 (V): HA 3.156 3.156 3.413 -0.257 RESID 60 (V): C 176.562 176.562 177.024 -0.462 RESID 60 (V): CA 68.037 68.037 65.419 2.618 RESID 60 (V): CB 32.050 32.050 31.632 0.418 RESID 60 (V): H 8.152 8.152 8.600 -0.448 RESID 61 (K): N 117.316 117.316 118.573 -1.257 RESID 61 (K): HA 3.919 3.919 4.059 -0.140 RESID 61 (K): C 180.130 180.130 178.778 1.352 RESID 61 (K): CA 60.157 60.157 59.549 0.608 RESID 61 (K): CB 32.041 32.041 32.067 -0.026 RESID 61 (K): H 8.156 8.156 8.658 -0.502 RESID 62 (E): N 117.535 117.535 119.734 -2.199 RESID 62 (E): HA 3.961 3.961 4.144 -0.183 RESID 62 (E): CA 58.787 58.787 59.503 -0.716 RESID 62 (E): CB 29.843 29.843 29.794 0.049 RESID 62 (E): H 8.531 8.531 7.828 0.703 RESID 63 (V): N 120.589 120.589 117.195 3.394 RESID 63 (V): HA 3.498 3.498 2.598 0.900 RESID 63 (V): CA 68.099 68.099 66.033 2.066 RESID 63 (V): CB 31.376 31.376 30.915 0.461 RESID 63 (V): H 8.255 8.255 7.968 0.287 RESID 64 (V): N 118.570 118.570 120.880 -2.310 RESID 64 (V): HA 3.359 3.359 3.505 -0.146 RESID 64 (V): C 177.549 177.549 178.071 -0.522 RESID 64 (V): CA 67.456 67.456 66.626 0.830 RESID 64 (V): CB 31.233 31.233 31.387 -0.154 RESID 64 (V): H 8.535 8.535 8.021 0.514 RESID 65 (K): N 117.926 117.926 119.721 -1.795 RESID 65 (K): HA 3.875 3.875 3.859 0.016 RESID 65 (K): CA 59.811 59.811 59.932 -0.121 RESID 65 (K): CB 32.715 32.715 32.212 0.503 RESID 65 (K): H 7.538 7.538 7.804 -0.266 RESID 66 (A): N 120.475 120.475 122.174 -1.699 RESID 66 (A): HA 4.071 4.071 4.523 -0.452 RESID 66 (A): C 179.596 179.596 179.443 0.153 RESID 66 (A): CA 55.051 55.051 54.871 0.180 RESID 66 (A): CB 18.901 18.901 18.378 0.523 RESID 66 (A): H 7.496 7.496 7.947 -0.451 RESID 67 (L): N 119.357 119.357 119.265 0.092 RESID 67 (L): HA 3.854 3.854 4.088 -0.234 RESID 67 (L): CA 57.859 57.859 57.779 0.080 RESID 67 (L): CB 42.442 42.442 41.947 0.495 RESID 67 (L): H 8.376 8.376 7.786 0.590 RESID 68 (R): N 116.045 116.045 117.606 -1.561 RESID 68 (R): HA 3.802 3.802 4.075 -0.273 RESID 68 (R): CA 59.306 59.306 58.374 0.932 RESID 68 (R): CB 29.759 29.759 30.520 -0.761 RESID 68 (R): H 8.091 8.091 7.900 0.191 RESID 69 (K): N 117.845 117.845 117.881 -0.036 RESID 69 (K): HA 4.255 4.255 4.174 0.081 RESID 69 (K): C 176.831 176.831 177.722 -0.891 RESID 69 (K): CA 56.548 56.548 57.664 -1.116 RESID 69 (K): CB 32.710 32.710 33.040 -0.330 RESID 69 (K): H 7.616 7.616 7.991 -0.375 RESID 70 (G): N 106.783 106.783 104.285 2.498 RESID 70 (G): CA 45.537 45.537 45.326 0.211 RESID 70 (G): H 7.739 7.739 8.623 -0.884 RESID 71 (E): N 119.424 119.424 117.535 1.889 RESID 71 (E): HA 4.226 4.226 4.545 -0.319 RESID 71 (E): C 175.400 175.400 175.955 -0.555 RESID 71 (E): CA 57.414 57.414 54.892 2.522 RESID 71 (E): CB 29.442 29.442 29.405 0.037 RESID 71 (E): H 7.698 7.698 7.997 -0.299 RESID 72 (K): N 118.290 118.290 122.016 -3.726 RESID 72 (K): HA 4.903 4.903 4.291 0.612 RESID 72 (K): C 175.809 175.809 176.164 -0.355 RESID 72 (K): CA 53.791 53.791 57.525 -3.734 RESID 72 (K): CB 34.781 34.781 32.569 2.212 RESID 72 (K): H 8.223 8.223 7.308 0.915 RESID 73 (G): N 104.682 104.682 111.399 -6.717 RESID 73 (G): C 171.884 171.884 173.692 -1.808 RESID 73 (G): CA 46.360 46.360 45.057 1.303 RESID 73 (G): H 7.217 7.217 8.339 -1.122 RESID 74 (L): N 125.372 125.372 121.235 4.137 RESID 74 (L): HA 4.994 4.994 4.816 0.178 RESID 74 (L): C 174.380 174.380 175.942 -1.562 RESID 74 (L): CA 54.363 54.363 53.212 1.151 RESID 74 (L): CB 47.028 47.028 44.719 2.309 RESID 74 (L): H 8.945 8.945 7.842 1.103 RESID 75 (V): N 130.967 130.967 123.640 7.327 RESID 75 (V): HA 4.644 4.644 4.328 0.316 RESID 75 (V): C 173.667 173.667 174.724 -1.057 RESID 75 (V): CA 62.273 62.273 62.091 0.182 RESID 75 (V): CB 32.591 32.591 32.451 0.140 RESID 75 (V): H 8.551 8.551 8.543 0.008 RESID 76 (V): N 127.493 127.493 127.238 0.255 RESID 76 (V): HA 4.660 4.660 4.386 0.274 RESID 76 (V): C 173.669 173.669 174.789 -1.120 RESID 76 (V): CA 60.899 60.899 61.154 -0.255 RESID 76 (V): CB 33.346 33.346 32.913 0.433 RESID 76 (V): H 8.804 8.804 9.077 -0.273 RESID 77 (I): N 125.646 125.646 126.604 -0.958 RESID 77 (I): HA 4.444 4.444 4.530 -0.086 RESID 77 (I): C 174.817 174.817 174.437 0.380 RESID 77 (I): CA 59.700 59.700 58.102 1.598 RESID 77 (I): CB 39.977 39.977 39.790 0.187 RESID 77 (I): H 8.613 8.613 8.421 0.192 RESID 78 (A): N 128.691 128.691 128.837 -0.146 RESID 78 (A): HA 4.459 4.459 5.121 -0.662 RESID 78 (A): C 177.584 177.584 178.264 -0.680 RESID 78 (A): CA 52.372 52.372 50.016 2.356 RESID 78 (A): CB 19.504 19.504 19.774 -0.270 RESID 78 (A): H 8.565 8.565 8.174 0.391 RESID 79 (G): N 103.957 103.957 109.790 -5.833 RESID 79 (G): C 173.252 173.252 174.231 -0.979 RESID 79 (G): CA 45.764 45.764 46.126 -0.362 RESID 79 (G): H 9.083 9.083 8.805 0.278 RESID 80 (D): N 118.632 118.632 120.626 -1.994 RESID 80 (D): HA 4.918 4.918 4.748 0.170 RESID 80 (D): CA 52.689 52.689 53.387 -0.698 RESID 80 (D): CB 39.118 39.118 40.491 -1.373 RESID 80 (D): H 8.695 8.695 8.033 0.662 RESID 81 (I): N 117.935 117.935 118.123 -0.188 RESID 81 (I): HA 4.179 4.179 3.882 0.297 RESID 81 (I): C 172.890 172.890 173.725 -0.835 RESID 81 (I): CA 59.242 59.242 59.737 -0.495 RESID 81 (I): CB 39.253 39.253 41.682 -2.429 RESID 81 (I): H 6.730 6.730 7.155 -0.425 RESID 82 (W): N 123.585 123.585 125.101 -1.516 RESID 82 (W): HA 4.587 4.587 5.205 -0.618 RESID 82 (W): CA 55.386 55.386 53.800 1.586 RESID 82 (W): CB 32.147 32.147 28.611 3.536 RESID 82 (W): H 7.804 7.804 7.616 0.188 RESID 83 (P): HA 4.248 4.248 4.601 -0.353 RESID 83 (P): CA 62.712 62.712 62.395 0.318 RESID 83 (P): CB 34.011 34.011 32.561 1.450 RESID 84 (A): N 121.827 121.827 120.149 1.678 RESID 84 (A): HA 3.969 3.969 4.298 -0.329 RESID 84 (A): CA 54.183 54.183 52.694 1.488 RESID 84 (A): CB 19.404 19.404 18.546 0.858 RESID 84 (A): H 8.198 8.198 8.508 -0.310 RESID 85 (D): N 114.049 114.049 119.977 -5.928 RESID 85 (D): HA 4.301 4.301 4.383 -0.082 RESID 85 (D): C 177.428 177.428 178.010 -0.582 RESID 85 (D): CA 55.777 55.777 57.528 -1.751 RESID 85 (D): CB 40.060 40.060 40.642 -0.582 RESID 85 (D): H 8.008 8.008 8.674 -0.666 RESID 86 (V): N 116.790 116.790 117.238 -0.448 RESID 86 (V): HA 3.841 3.841 3.705 0.136 RESID 86 (V): C 176.231 176.231 177.209 -0.978 RESID 86 (V): CA 65.332 65.332 65.248 0.084 RESID 86 (V): CB 32.123 32.123 30.777 1.346 RESID 86 (V): H 7.542 7.542 7.486 0.056 RESID 87 (I): N 107.529 107.529 119.784 -12.255 RESID 87 (I): HA 4.638 4.638 3.807 0.831 RESID 87 (I): C 178.026 178.026 177.862 0.164 RESID 87 (I): CA 59.806 59.806 63.520 -3.714 RESID 87 (I): CB 40.742 40.742 36.455 4.287 RESID 87 (I): H 7.310 7.310 8.391 -1.081 RESID 88 (S): N 116.004 116.004 115.261 0.743 RESID 88 (S): HA 4.566 4.566 4.310 0.256 RESID 88 (S): CA 61.760 61.760 60.589 1.171 RESID 88 (S): CB 62.391 62.391 63.773 -1.382 RESID 88 (S): H 7.827 7.827 8.275 -0.448 RESID 89 (H): HA 4.572 4.572 4.466 0.106 RESID 89 (H): CA 56.789 56.789 59.123 -2.334 RESID 89 (H): CB 30.527 30.527 30.097 0.430 RESID 90 (I): N 120.579 120.579 121.400 -0.821 RESID 90 (I): HA 3.512 3.512 3.882 -0.370 RESID 90 (I): CA 65.424 65.424 67.062 -1.638 RESID 90 (I): CB 34.176 34.176 35.930 -1.754 RESID 90 (I): H 7.764 7.764 8.180 -0.416 RESID 91 (P): HA 2.942 2.942 4.368 -1.426 RESID 91 (P): C 177.032 177.032 178.849 -1.817 RESID 91 (P): CA 66.842 66.842 65.826 1.016 RESID 91 (P): CB 31.206 31.206 31.442 -0.236 RESID 92 (V): N 114.379 114.379 119.329 -4.950 RESID 92 (V): HA 3.574 3.574 3.759 -0.185 RESID 92 (V): CA 65.900 65.900 66.590 -0.690 RESID 92 (V): CB 31.600 31.600 31.944 -0.344 RESID 92 (V): H 6.497 6.497 7.621 -1.124 RESID 93 (L): N 120.522 120.522 119.225 1.297 RESID 93 (L): HA 4.227 4.227 4.104 0.123 RESID 93 (L): C 180.251 180.251 178.341 1.910 RESID 93 (L): CA 57.838 57.838 58.052 -0.214 RESID 93 (L): CB 43.172 43.172 40.956 2.216 RESID 93 (L): H 7.460 7.460 7.469 -0.009 RESID 94 (C): N 117.195 117.195 118.547 -1.352 RESID 94 (C): HA 3.867 3.867 4.359 -0.492 RESID 94 (C): C 176.362 176.362 176.723 -0.361 RESID 94 (C): CA 65.379 65.379 62.457 2.922 RESID 94 (C): CB 26.344 26.344 27.902 -1.558 RESID 94 (C): H 8.335 8.335 8.052 0.283 RESID 95 (E): N 120.777 120.777 119.035 1.742 RESID 95 (E): HA 4.209 4.209 4.122 0.087 RESID 95 (E): CA 59.760 59.760 58.672 1.088 RESID 95 (E): CB 29.201 29.201 29.678 -0.477 RESID 95 (E): H 8.235 8.235 8.279 -0.044 RESID 96 (D): N 120.910 120.910 118.526 2.384 RESID 96 (D): HA 4.292 4.292 4.517 -0.225 RESID 96 (D): C 177.890 177.890 177.563 0.327 RESID 96 (D): CA 57.235 57.235 55.981 1.254 RESID 96 (D): CB 40.580 40.580 41.253 -0.673 RESID 96 (D): H 8.509 8.509 7.736 0.773 RESID 97 (H): N 115.923 115.923 117.352 -1.429 RESID 97 (H): HA 4.495 4.495 4.814 -0.319 RESID 97 (H): C 173.548 173.548 174.319 -0.771 RESID 97 (H): CA 57.290 57.290 55.873 1.417 RESID 97 (H): CB 29.997 29.997 32.183 -2.186 RESID 97 (H): H 7.635 7.635 7.898 -0.263 RESID 98 (S): N 114.634 114.634 113.954 0.680 RESID 98 (S): HA 4.489 4.489 4.157 0.332 RESID 98 (S): C 173.949 173.949 172.241 1.708 RESID 98 (S): CA 58.842 58.842 58.425 0.417 RESID 98 (S): CB 61.396 61.396 62.781 -1.385 RESID 98 (S): H 7.888 7.888 7.973 -0.085 RESID 99 (V): N 123.090 123.090 123.921 -0.831 RESID 99 (V): HA 4.721 4.721 4.328 0.393 RESID 99 (V): CA 58.978 58.978 58.795 0.182 RESID 99 (V): CB 35.228 35.228 35.077 0.151 RESID 99 (V): H 8.590 8.590 8.050 0.540 RESID 100 (P): HA 4.263 4.263 4.092 0.171 RESID 100 (P): C 173.191 173.191 175.484 -2.293 RESID 100 (P): CA 63.427 63.427 62.547 0.879 RESID 100 (P): CB 31.863 31.863 32.058 -0.195 RESID 101 (Y): N 114.702 114.702 119.617 -4.915 RESID 101 (Y): HA 5.925 5.925 5.609 0.316 RESID 101 (Y): CA 53.501 53.501 55.307 -1.806 RESID 101 (Y): CB 41.793 41.793 41.580 0.213 RESID 101 (Y): H 6.243 6.243 7.375 -1.132 RESID 102 (I): N 111.885 111.885 115.642 -3.757 RESID 102 (I): HA 4.502 4.502 4.508 -0.006 RESID 102 (I): C 172.358 172.358 174.030 -1.672 RESID 102 (I): CA 55.442 55.442 60.746 -5.304 RESID 102 (I): CB 43.124 43.124 42.683 0.441 RESID 102 (I): H 7.986 7.986 8.495 -0.509 RESID 103 (F): N 122.274 122.274 126.776 -4.502 RESID 103 (F): HA 5.087 5.087 4.903 0.184 RESID 103 (F): C 176.173 176.173 174.088 2.085 RESID 103 (F): CA 56.103 56.103 57.103 -1.000 RESID 103 (F): CB 39.891 39.891 40.278 -0.387 RESID 103 (F): H 8.108 8.108 8.464 -0.356 RESID 104 (I): N 114.613 114.613 121.838 -7.225 RESID 104 (I): HA 4.927 4.927 5.189 -0.262 RESID 104 (I): CA 57.831 57.831 56.784 1.047 RESID 104 (I): CB 38.302 38.302 38.898 -0.596 RESID 104 (I): H 8.843 8.843 8.240 0.603 RESID 105 (P): HA 4.093 4.093 4.470 -0.377 RESID 105 (P): CA 66.439 66.439 62.872 3.567 RESID 105 (P): CB 32.879 32.879 32.696 0.183 RESID 106 (S): N 106.896 106.896 110.062 -3.166 RESID 106 (S): HA 5.227 5.227 4.480 0.747 RESID 106 (S): CA 55.373 55.373 58.848 -3.475 RESID 106 (S): CB 64.696 64.696 64.341 0.355 RESID 106 (S): H 7.548 7.548 8.080 -0.532 RESID 107 (K): N 119.881 119.881 121.597 -1.716 RESID 107 (K): HA 4.191 4.191 3.904 0.287 RESID 107 (K): CA 58.623 58.623 59.772 -1.149 RESID 107 (K): CB 30.957 30.957 32.059 -1.103 RESID 107 (K): H 8.328 8.328 8.293 0.035 RESID 108 (Q): N 123.720 123.720 116.999 6.721 RESID 108 (Q): HA 4.013 4.013 4.123 -0.110 RESID 108 (Q): CA 58.621 58.621 59.297 -0.676 RESID 108 (Q): CB 28.331 28.331 27.938 0.393 RESID 108 (Q): H 8.543 8.543 8.342 0.201 RESID 109 (D): N 121.068 121.068 118.953 2.115 RESID 109 (D): HA 4.353 4.353 4.285 0.068 RESID 109 (D): CA 56.941 56.941 57.703 -0.762 RESID 109 (D): CB 40.403 40.403 40.454 -0.051 RESID 109 (D): H 7.998 7.998 8.576 -0.578 RESID 110 (L): N 120.670 120.670 118.910 1.760 RESID 110 (L): HA 3.967 3.967 4.109 -0.142 RESID 110 (L): C 178.753 178.753 179.466 -0.713 RESID 110 (L): CA 57.080 57.080 57.164 -0.084 RESID 110 (L): CB 41.235 41.235 41.794 -0.559 RESID 110 (L): H 7.999 7.999 7.665 0.334 RESID 111 (G): N 105.512 105.512 107.358 -1.846 RESID 111 (G): C 175.517 175.517 174.953 0.564 RESID 111 (G): CA 46.745 46.745 47.358 -0.613 RESID 111 (G): H 8.012 8.012 7.981 0.031 RESID 112 (A): N 122.891 122.891 123.654 -0.763 RESID 112 (A): HA 4.180 4.180 4.438 -0.258 RESID 112 (A): CA 53.652 53.652 53.627 0.025 RESID 112 (A): CB 18.482 18.482 18.418 0.064 RESID 112 (A): H 7.785 7.785 8.122 -0.337 RESID 113 (A): N 121.205 121.205 120.534 0.671 RESID 113 (A): HA 4.213 4.213 4.006 0.207 RESID 113 (A): CA 53.503 53.503 54.294 -0.791 RESID 113 (A): CB 18.897 18.897 19.010 -0.113 RESID 113 (A): H 7.787 7.787 7.974 -0.187 RESID 114 (G): N 104.082 104.082 102.423 1.659 RESID 114 (G): CA 44.764 44.764 44.870 -0.106 RESID 114 (G): H 7.756 7.756 7.963 -0.207 RESID 115 (A): HA 4.061 4.061 4.071 -0.010 RESID 115 (A): CA 53.192 53.192 52.925 0.267 RESID 115 (A): CB 19.493 19.493 16.603 2.890 RESID 116 (T): N 116.258 116.258 113.240 3.018 RESID 116 (T): CA 57.223 57.223 60.109 -2.886 RESID 116 (T): CB 64.784 64.784 70.291 -5.507 RESID 116 (T): H 8.121 8.121 7.814 0.307 RESID 118 (R): N 122.269 122.269 119.804 2.465 RESID 118 (R): H 8.128 8.128 8.154 -0.026 RESID 120 (T): N 120.171 120.171 110.962 9.209 RESID 120 (T): C 172.729 172.729 173.986 -1.257 RESID 120 (T): H 8.127 8.127 8.054 0.073 RESID 121 (S): N 115.808 115.808 113.778 2.030 RESID 121 (S): HA 4.280 4.280 4.515 -0.235 RESID 121 (S): CA 59.573 59.573 58.674 0.899 RESID 121 (S): CB 64.384 64.384 63.801 0.583 RESID 121 (S): H 7.045 7.045 8.188 -1.143 RESID 122 (V): N 115.790 115.790 119.847 -4.057 RESID 122 (V): HA 5.203 5.203 4.551 0.652 RESID 122 (V): CA 59.412 59.412 60.081 -0.669 RESID 122 (V): CB 32.729 32.729 31.269 1.460 RESID 122 (V): H 7.082 7.082 7.763 -0.681 RESID 123 (V): N 119.313 119.313 128.719 -9.406 RESID 123 (V): HA 5.097 5.097 5.069 0.028 RESID 123 (V): C 172.990 172.990 173.523 -0.533 RESID 123 (V): CA 58.925 58.925 59.427 -0.502 RESID 123 (V): CB 35.929 35.929 35.079 0.850 RESID 123 (V): H 8.948 8.948 8.226 0.722 RESID 124 (F): N 122.616 122.616 128.188 -5.572 RESID 124 (F): HA 5.641 5.641 5.460 0.181 RESID 124 (F): C 174.686 174.686 173.124 1.562 RESID 124 (F): CA 52.579 52.579 54.305 -1.726 RESID 124 (F): CB 42.392 42.392 42.363 0.029 RESID 124 (F): H 9.065 9.065 9.161 -0.096 RESID 125 (I): N 127.599 127.599 122.417 5.182 RESID 125 (I): HA 4.268 4.268 4.104 0.164 RESID 125 (I): C 173.652 173.652 174.927 -1.275 RESID 125 (I): CA 61.605 61.605 59.982 1.623 RESID 125 (I): CB 39.533 39.533 38.565 0.968 RESID 125 (I): H 9.498 9.498 8.763 0.735 RESID 126 (V): N 126.693 126.693 125.435 1.258 RESID 126 (V): HA 4.595 4.595 4.553 0.042 RESID 126 (V): CA 58.380 58.380 58.898 -0.518 RESID 126 (V): CB 32.597 32.597 32.931 -0.334 RESID 126 (V): H 8.169 8.169 8.355 -0.186 RESID 127 (P): HA 4.044 4.044 4.472 -0.428 RESID 127 (P): CA 63.380 63.380 62.915 0.465 RESID 127 (P): CB 31.735 31.735 30.125 1.610 RESID 128 (G): N 108.589 108.589 113.699 -5.110 RESID 128 (G): CA 45.443 45.443 45.871 -0.428 RESID 128 (G): H 8.022 8.022 8.541 -0.519 RESID 129 (S): N 113.115 113.115 116.279 -3.164 RESID 129 (S): H 7.992 7.992 7.889 0.103 RESID 130 (N): N 120.738 120.738 120.590 0.148 RESID 130 (N): C 178.419 178.419 176.267 2.152 RESID 130 (N): CA 57.337 57.337 56.226 1.111 RESID 130 (N): CB 41.958 41.958 38.645 3.313 RESID 130 (N): H 8.313 8.313 8.758 -0.445 RESID 131 (K): N 119.159 119.159 116.294 2.865 RESID 131 (K): HA 4.021 4.021 4.215 -0.194 RESID 131 (K): CA 58.749 58.749 58.217 0.532 RESID 131 (K): CB 29.565 29.565 32.291 -2.725 RESID 131 (K): H 7.881 7.881 8.020 -0.139 RESID 132 (K): N 117.399 117.399 120.472 -3.073 RESID 132 (K): CA 58.413 58.413 58.015 0.398 RESID 132 (K): CB 30.694 30.694 31.674 -0.980 RESID 132 (K): H 7.765 7.765 8.279 -0.514 RESID 133 (K): N 119.160 119.160 120.139 -0.979 RESID 133 (K): CA 58.266 58.266 59.337 -1.071 RESID 133 (K): CB 30.981 30.981 32.579 -1.598 RESID 133 (K): H 8.070 8.070 7.858 0.212 RESID 134 (D): N 120.602 120.602 115.960 4.642 RESID 134 (D): CA 55.586 55.586 53.559 2.027 RESID 134 (D): CB 41.898 41.898 41.044 0.855 RESID 134 (D): H 8.255 8.255 7.465 0.790 RESID 135 (G): N 108.785 108.785 109.905 -1.120 RESID 135 (G): CA 45.536 45.536 45.367 0.169 RESID 135 (G): H 8.451 8.451 8.058 0.393 RESID 136 (K): N 120.171 120.171 120.047 0.124 RESID 136 (K): H 8.127 8.127 8.283 -0.156 RESID 137 (N): N 118.588 118.588 118.657 -0.069 RESID 137 (N): H 8.481 8.481 8.562 -0.081 RESID 138 (K): N 121.739 121.739 119.770 1.969 RESID 138 (K): HA 4.241 4.241 3.638 0.603 RESID 138 (K): CA 56.760 56.760 59.327 -2.567 RESID 138 (K): CB 32.691 32.691 31.923 0.768 RESID 138 (K): H 8.318 8.318 8.271 0.047 RESID 139 (E): N 120.980 120.980 117.092 3.888 RESID 139 (E): CA 57.235 57.235 59.724 -2.489 RESID 139 (E): CB 29.893 29.893 28.837 1.056 RESID 139 (E): H 8.478 8.478 8.798 -0.320 RESID 142 (Y): N 119.214 119.214 119.043 0.171 RESID 142 (Y): HA 5.023 5.023 3.660 1.363 RESID 142 (Y): C 175.419 175.419 177.978 -2.559 RESID 142 (Y): CA 57.200 57.200 59.572 -2.372 RESID 142 (Y): CB 39.165 39.165 37.383 1.782 RESID 142 (Y): H 7.992 7.992 7.913 0.079 RESID 143 (K): N 123.500 123.500 118.846 4.654 RESID 143 (K): HA 3.628 3.628 4.139 -0.511 RESID 143 (K): CA 59.619 59.619 59.444 0.175 RESID 143 (K): CB 31.869 31.869 32.144 -0.275 RESID 143 (K): H 7.377 7.377 8.393 -1.016 RESID 144 (E): N 118.669 118.669 119.329 -0.660 RESID 144 (E): HA 4.735 4.735 3.990 0.745 RESID 144 (E): CA 59.865 59.865 59.581 0.284 RESID 144 (E): CB 29.004 29.004 29.261 -0.257 RESID 144 (E): H 8.583 8.583 8.298 0.285 RESID 145 (S): N 116.081 116.081 115.496 0.585 RESID 145 (S): HA 4.448 4.448 4.180 0.268 RESID 145 (S): CB 64.178 64.178 62.984 1.194 RESID 145 (S): H 8.117 8.117 7.834 0.283 RESID 146 (F): N 122.134 122.134 122.147 -0.013 RESID 146 (F): HA 4.022 4.022 4.226 -0.204 RESID 146 (F): C 175.751 175.751 177.657 -1.906 RESID 146 (F): CA 62.159 62.159 60.632 1.527 RESID 146 (F): CB 39.533 39.533 37.898 1.635 RESID 146 (F): H 8.553 8.553 7.968 0.585 RESID 147 (N): N 117.856 117.856 117.494 0.362 RESID 147 (N): HA 4.269 4.269 4.400 -0.131 RESID 147 (N): CA 55.881 55.881 56.715 -0.834 RESID 147 (N): CB 37.663 37.663 38.234 -0.571 RESID 147 (N): H 8.809 8.809 8.731 0.078 RESID 148 (E): N 119.708 119.708 120.081 -0.373 RESID 148 (E): HA 4.021 4.021 4.066 -0.045 RESID 148 (E): CA 59.385 59.385 59.368 0.017 RESID 148 (E): CB 29.784 29.784 29.414 0.370 RESID 148 (E): H 7.778 7.778 7.955 -0.177 RESID 149 (V): N 119.680 119.680 119.417 0.263 RESID 149 (V): HA 3.556 3.556 4.018 -0.462 RESID 149 (V): CA 66.625 66.625 65.795 0.830 RESID 149 (V): CB 31.368 31.368 31.285 0.083 RESID 149 (V): H 8.023 8.023 8.194 -0.171 RESID 150 (V): N 119.684 119.684 116.991 2.693 RESID 150 (V): HA 3.163 3.163 3.790 -0.627 RESID 150 (V): C 177.270 177.270 178.267 -0.997 RESID 150 (V): CA 67.984 67.984 65.457 2.526 RESID 150 (V): CB 30.848 30.848 30.535 0.313 RESID 150 (V): H 8.480 8.480 8.497 -0.017 RESID 151 (K): N 118.648 118.648 120.808 -2.160 RESID 151 (K): HA 4.027 4.027 4.059 -0.032 RESID 151 (K): CA 59.691 59.691 59.248 0.443 RESID 151 (K): CB 32.346 32.346 31.946 0.400 RESID 151 (K): H 7.584 7.584 8.056 -0.472 RESID 152 (E): N 120.177 120.177 120.608 -0.431 RESID 152 (E): HA 4.046 4.046 4.010 0.036 RESID 152 (E): CA 59.932 59.932 59.721 0.211 RESID 152 (E): CB 29.663 29.663 29.788 -0.125 RESID 152 (E): H 7.528 7.528 7.835 -0.307 RESID 153 (V): N 120.413 120.413 120.173 0.240 RESID 153 (V): HA 3.421 3.421 3.969 -0.548 RESID 153 (V): CA 67.196 67.196 65.748 1.448 RESID 153 (V): CB 31.600 31.600 32.260 -0.660 RESID 153 (V): H 8.665 8.665 8.042 0.623 RESID 154 (Q): N 118.232 118.232 118.615 -0.383 RESID 154 (Q): HA 3.982 3.982 4.114 -0.132 RESID 154 (Q): CA 59.651 59.651 57.738 1.913 RESID 154 (Q): CB 28.478 28.478 29.162 -0.684 RESID 154 (Q): H 8.950 8.950 7.977 0.973 RESID 155 (A): N 120.568 120.568 122.268 -1.700 RESID 155 (A): HA 4.223 4.223 4.266 -0.043 RESID 155 (A): CA 55.071 55.071 53.731 1.340 RESID 155 (A): CB 17.952 17.952 19.850 -1.898 RESID 155 (A): H 7.486 7.486 7.914 -0.428 N HA C CA CB H RESID 38 (K): ----- -0.259 0.906 1.052 0.522 ----- RESID 39 (L): 0.893 0.174 -0.429 -0.812 -0.913 -0.291 RESID 40 (N): 2.414 -0.269 -1.301 0.817 1.583 1.592 RESID 41 (K): -3.926 0.007 0.094 0.683 0.189 -0.655 RESID 42 (K): -0.610 0.047 1.057 0.417 1.229 -0.752 RESID 43 (V): 2.720 -0.510 ----- 0.220 -0.283 1.220 RESID 44 (L): -1.534 -0.138 ----- 0.126 -0.219 0.296 RESID 45 (K): 1.528 -0.035 ----- 0.924 0.859 -0.426 RESID 46 (T): -1.215 0.436 -0.327 ----- -0.582 -0.360 RESID 47 (V): 0.391 -0.717 ----- 2.153 0.022 0.126 RESID 48 (K): 3.060 0.348 0.877 0.476 0.362 0.363 RESID 49 (K): 0.823 -0.121 ----- 1.141 0.896 0.116 RESID 50 (A): 0.860 -0.048 ----- 0.740 1.557 0.883 RESID 51 (S): 1.836 0.675 1.954 0.109 -0.418 0.472 RESID 52 (K): 2.627 -0.061 0.126 1.022 -0.378 -0.148 RESID 53 (A): -0.913 -0.254 -0.750 0.479 0.533 -0.491 RESID 54 (K): -3.684 0.209 ----- -0.389 -0.763 -0.237 RESID 55 (N): 1.548 0.607 -1.771 -3.270 1.042 0.331 RESID 56 (V): -4.265 0.893 0.791 0.407 1.907 0.083 RESID 57 (K): -0.654 0.071 0.807 0.523 -2.451 0.513 RESID 58 (R): 2.039 -0.185 0.148 0.742 1.279 0.457 RESID 59 (G): -1.780 ----- ----- -0.154 ----- -0.821 RESID 60 (V): -2.965 -0.257 -0.462 2.618 0.418 -0.448 RESID 61 (K): -1.257 -0.140 1.352 0.608 -0.026 -0.502 RESID 62 (E): -2.199 -0.183 ----- -0.716 0.049 0.703 RESID 63 (V): 3.394 0.900 ----- 2.066 0.461 0.287 RESID 64 (V): -2.310 -0.146 -0.522 0.830 -0.154 0.514 RESID 65 (K): -1.795 0.016 ----- -0.121 0.503 -0.266 RESID 66 (A): -1.699 -0.452 0.153 0.180 0.523 -0.451 RESID 67 (L): 0.092 -0.234 ----- 0.080 0.495 0.590 RESID 68 (R): -1.561 -0.273 ----- 0.932 -0.761 0.191 RESID 69 (K): -0.036 0.081 -0.891 -1.116 -0.330 -0.375 RESID 70 (G): 2.498 ----- ----- 0.211 ----- -0.884 RESID 71 (E): 1.889 -0.319 -0.555 2.522 0.037 -0.299 RESID 72 (K): -3.726 0.612 -0.355 -3.734 2.212 0.915 RESID 73 (G): -6.717 ----- -1.808 1.303 ----- -1.122 RESID 74 (L): 4.137 0.178 -1.562 1.151 2.309 1.103 RESID 75 (V): 7.327 0.316 -1.057 0.182 0.140 0.008 RESID 76 (V): 0.255 0.274 -1.120 -0.255 0.433 -0.273 RESID 77 (I): -0.958 -0.086 0.380 1.598 0.187 0.192 RESID 78 (A): -0.146 -0.662 -0.680 2.356 -0.270 0.391 RESID 79 (G): -5.833 ----- -0.979 -0.362 ----- 0.278 RESID 80 (D): -1.994 0.170 ----- -0.698 -1.373 0.662 RESID 81 (I): -0.188 0.297 -0.835 -0.495 -2.429 -0.425 RESID 82 (W): -1.516 -0.618 ----- 1.586 3.536 0.188 RESID 83 (P): ----- -0.353 ----- 0.318 1.450 ----- RESID 84 (A): 1.678 -0.329 ----- 1.488 0.858 -0.310 RESID 85 (D): -5.928 -0.082 -0.582 -1.751 -0.582 -0.666 RESID 86 (V): -0.448 0.136 -0.978 0.084 1.346 0.056 RESID 87 (I): -12.255 0.831 0.164 -3.714 4.287 -1.081 RESID 88 (S): 0.743 0.256 ----- 1.171 -1.382 -0.448 RESID 89 (H): ----- 0.106 ----- -2.334 0.430 ----- RESID 90 (I): -0.821 -0.370 ----- -1.638 -1.754 -0.416 RESID 91 (P): ----- -1.426 -1.817 1.016 -0.236 ----- RESID 92 (V): -4.950 -0.185 ----- -0.690 -0.344 -1.124 RESID 93 (L): 1.297 0.123 1.910 -0.214 2.216 -0.009 RESID 94 (C): -1.352 -0.492 -0.361 2.922 -1.558 0.283 RESID 95 (E): 1.742 0.087 ----- 1.088 -0.477 -0.044 RESID 96 (D): 2.384 -0.225 0.327 1.254 -0.673 0.773 RESID 97 (H): -1.429 -0.319 -0.771 1.417 -2.186 -0.263 RESID 98 (S): 0.680 0.332 1.708 0.417 -1.385 -0.085 RESID 99 (V): -0.831 0.393 ----- 0.182 0.151 0.540 RESID 100 (P): ----- 0.171 -2.293 0.879 -0.195 ----- RESID 101 (Y): -4.915 0.316 ----- -1.806 0.213 -1.132 RESID 102 (I): -3.757 -0.006 -1.672 -5.304 0.441 -0.509 RESID 103 (F): -4.502 0.184 2.085 -1.000 -0.387 -0.356 RESID 104 (I): -7.225 -0.262 ----- 1.047 -0.596 0.603 RESID 105 (P): ----- -0.377 ----- 3.567 0.183 ----- RESID 106 (S): -3.166 0.747 ----- -3.475 0.355 -0.532 RESID 107 (K): -1.716 0.287 ----- -1.149 -1.103 0.035 RESID 108 (Q): 6.721 -0.110 ----- -0.676 0.393 0.201 RESID 109 (D): 2.115 0.068 ----- -0.762 -0.051 -0.578 RESID 110 (L): 1.760 -0.142 -0.713 -0.084 -0.559 0.334 RESID 111 (G): -1.846 ----- 0.564 -0.613 ----- 0.031 RESID 112 (A): -0.763 -0.258 ----- 0.025 0.064 -0.337 RESID 113 (A): 0.671 0.207 ----- -0.791 -0.113 -0.187 RESID 114 (G): 1.659 ----- ----- -0.106 ----- -0.207 RESID 115 (A): ----- -0.010 ----- 0.267 2.890 ----- RESID 116 (T): 3.018 ----- ----- -2.886 -5.507 0.307 RESID 118 (R): 2.465 ----- ----- ----- ----- -0.026 RESID 120 (T): 9.209 ----- -1.257 ----- ----- 0.073 RESID 121 (S): 2.030 -0.235 ----- 0.899 0.583 -1.143 RESID 122 (V): -4.057 0.652 ----- -0.669 1.460 -0.681 RESID 123 (V): -9.406 0.028 -0.533 -0.502 0.850 0.722 RESID 124 (F): -5.572 0.181 1.562 -1.726 0.029 -0.096 RESID 125 (I): 5.182 0.164 -1.275 1.623 0.968 0.735 RESID 126 (V): 1.258 0.042 ----- -0.518 -0.334 -0.186 RESID 127 (P): ----- -0.428 ----- 0.465 1.610 ----- RESID 128 (G): -5.110 ----- ----- -0.428 ----- -0.519 RESID 129 (S): -3.164 ----- ----- ----- ----- 0.103 RESID 130 (N): 0.148 ----- 2.152 1.111 3.313 -0.445 RESID 131 (K): 2.865 -0.194 ----- 0.532 -2.725 -0.139 RESID 132 (K): -3.073 ----- ----- 0.398 -0.980 -0.514 RESID 133 (K): -0.979 ----- ----- -1.071 -1.598 0.212 RESID 134 (D): 4.642 ----- ----- 2.027 0.855 0.790 RESID 135 (G): -1.120 ----- ----- 0.169 ----- 0.393 RESID 136 (K): 0.124 ----- ----- ----- ----- -0.156 RESID 137 (N): -0.069 ----- ----- ----- ----- -0.081 RESID 138 (K): 1.969 0.603 ----- -2.567 0.768 0.047 RESID 139 (E): 3.888 ----- ----- -2.489 1.056 -0.320 RESID 142 (Y): 0.171 1.363 -2.559 -2.372 1.782 0.079 RESID 143 (K): 4.654 -0.511 ----- 0.175 -0.275 -1.016 RESID 144 (E): -0.660 0.745 ----- 0.284 -0.257 0.285 RESID 145 (S): 0.585 0.268 ----- ----- 1.194 0.283 RESID 146 (F): -0.013 -0.204 -1.906 1.527 1.635 0.585 RESID 147 (N): 0.362 -0.131 ----- -0.834 -0.571 0.078 RESID 148 (E): -0.373 -0.045 ----- 0.017 0.370 -0.177 RESID 149 (V): 0.263 -0.462 ----- 0.830 0.083 -0.171 RESID 150 (V): 2.693 -0.627 -0.997 2.526 0.313 -0.017 RESID 151 (K): -2.160 -0.032 ----- 0.443 0.400 -0.472 RESID 152 (E): -0.431 0.036 ----- 0.211 -0.125 -0.307 RESID 153 (V): 0.240 -0.548 ----- 1.448 -0.660 0.623 RESID 154 (Q): -0.383 -0.132 ----- 1.913 -0.684 0.973 RESID 155 (A): -1.700 -0.043 ----- 1.340 -1.898 -0.428 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 107 Average Difference: 0.372 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 112 Average Difference: -0.032 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 51 Average Difference: 0.275 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.496 ppm Count: 107 Average Difference: -0.103 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 101 Average Difference: -0.151 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 107 Average Difference: 0.032 +/- 0.544 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.314 1.721 RESID 37 (K): HA 4.064 4.064 4.122 -0.058 RESID 37 (K): H 7.786 7.786 8.639 -0.853 RESID 38 (K): HA 4.026 4.026 4.140 -0.114 RESID 38 (K): C 179.176 179.176 178.919 0.257 RESID 38 (K): CA 59.781 59.781 58.748 1.033 RESID 38 (K): CB 32.626 32.626 31.993 0.633 RESID 39 (L): N 122.003 122.003 120.960 1.043 RESID 39 (L): HA 4.159 4.159 3.960 0.199 RESID 39 (L): C 178.232 178.232 178.206 0.026 RESID 39 (L): CA 57.470 57.470 58.405 -0.935 RESID 39 (L): CB 40.343 40.343 41.636 -1.293 RESID 39 (L): H 7.877 7.877 8.118 -0.241 RESID 40 (N): N 118.692 118.692 116.758 1.934 RESID 40 (N): HA 3.997 3.997 4.382 -0.385 RESID 40 (N): C 176.054 176.054 177.450 -1.396 RESID 40 (N): CA 57.622 57.622 56.466 1.156 RESID 40 (N): CB 40.113 40.113 38.540 1.573 RESID 40 (N): H 9.313 9.313 8.428 0.885 RESID 41 (K): N 115.497 115.497 120.566 -5.069 RESID 41 (K): HA 3.928 3.928 3.946 -0.018 RESID 41 (K): C 179.133 179.133 178.987 0.146 RESID 41 (K): CA 59.909 59.909 59.939 -0.030 RESID 41 (K): CB 32.256 32.256 32.426 -0.170 RESID 41 (K): H 7.230 7.230 7.644 -0.414 RESID 42 (K): N 118.961 118.961 119.072 -0.111 RESID 42 (K): HA 4.040 4.040 4.027 0.013 RESID 42 (K): C 180.272 180.272 179.072 1.200 RESID 42 (K): CA 59.988 59.988 59.381 0.607 RESID 42 (K): CB 33.462 33.462 32.086 1.376 RESID 42 (K): H 7.367 7.367 8.455 -1.088 RESID 43 (V): N 122.400 122.400 119.275 3.125 RESID 43 (V): HA 3.303 3.303 4.006 -0.703 RESID 43 (V): CA 67.430 67.430 66.504 0.926 RESID 43 (V): CB 31.374 31.374 31.361 0.013 RESID 43 (V): H 9.215 9.215 8.215 1.000 RESID 44 (L): N 119.626 119.626 121.503 -1.877 RESID 44 (L): HA 3.833 3.833 4.015 -0.182 RESID 44 (L): CA 58.453 58.453 58.317 0.136 RESID 44 (L): CB 41.171 41.171 41.855 -0.684 RESID 44 (L): H 8.471 8.471 8.271 0.200 RESID 45 (K): N 119.761 119.761 118.062 1.699 RESID 45 (K): HA 4.026 4.026 4.057 -0.031 RESID 45 (K): CA 59.919 59.919 59.538 0.381 RESID 45 (K): CB 32.430 32.430 31.990 0.440 RESID 45 (K): H 7.883 7.883 8.476 -0.593 RESID 46 (T): N 116.469 116.469 117.958 -1.489 RESID 46 (T): HA 4.339 4.339 3.929 0.410 RESID 46 (T): C 175.987 175.987 176.292 -0.305 RESID 46 (T): CB 68.013 68.013 68.574 -0.561 RESID 46 (T): H 7.805 7.805 8.020 -0.215 RESID 47 (V): N 121.907 121.907 121.762 0.145 RESID 47 (V): HA 3.232 3.232 3.977 -0.745 RESID 47 (V): CA 67.331 67.331 66.237 1.094 RESID 47 (V): CB 31.438 31.438 31.827 -0.389 RESID 47 (V): H 8.782 8.782 8.426 0.356 RESID 48 (K): N 122.393 122.393 119.652 2.741 RESID 48 (K): HA 4.258 4.258 4.035 0.223 RESID 48 (K): C 179.808 179.808 178.874 0.934 RESID 48 (K): CA 59.999 59.999 59.677 0.322 RESID 48 (K): CB 32.553 32.553 32.166 0.387 RESID 48 (K): H 8.171 8.171 8.006 0.165 RESID 49 (K): N 118.852 118.852 118.922 -0.070 RESID 49 (K): HA 3.973 3.973 4.060 -0.087 RESID 49 (K): CA 59.811 59.811 58.951 0.860 RESID 49 (K): CB 33.389 33.389 32.548 0.841 RESID 49 (K): H 7.941 7.941 7.792 0.149 RESID 50 (A): N 122.047 122.047 121.799 0.248 RESID 50 (A): HA 3.496 3.496 3.787 -0.291 RESID 50 (A): CA 54.709 54.709 55.025 -0.316 RESID 50 (A): CB 18.917 18.917 18.074 0.843 RESID 50 (A): H 8.544 8.544 7.995 0.549 RESID 51 (S): N 116.561 116.561 113.766 2.795 RESID 51 (S): HA 4.730 4.730 4.115 0.615 RESID 51 (S): C 178.560 178.560 176.810 1.750 RESID 51 (S): CA 61.680 61.680 61.679 0.001 RESID 51 (S): CB 62.551 62.551 62.865 -0.314 RESID 51 (S): H 8.551 8.551 8.363 0.188 RESID 52 (K): N 124.890 124.890 121.328 3.562 RESID 52 (K): HA 4.072 4.072 4.095 -0.023 RESID 52 (K): C 177.377 177.377 177.767 -0.390 RESID 52 (K): CA 58.931 58.931 58.432 0.499 RESID 52 (K): CB 31.961 31.961 32.092 -0.131 RESID 52 (K): H 7.578 7.578 7.591 -0.013 RESID 53 (A): N 118.628 118.628 119.030 -0.402 RESID 53 (A): HA 4.285 4.285 4.267 0.018 RESID 53 (A): C 175.061 175.061 176.896 -1.835 RESID 53 (A): CA 51.822 51.822 51.597 0.225 RESID 53 (A): CB 19.390 19.390 19.054 0.336 RESID 53 (A): H 7.112 7.112 7.504 -0.392 RESID 54 (K): N 111.984 111.984 117.504 -5.520 RESID 54 (K): HA 4.026 4.026 4.018 0.008 RESID 54 (K): CA 57.222 57.222 57.059 0.163 RESID 54 (K): CB 28.387 28.387 30.492 -2.106 RESID 54 (K): H 7.653 7.653 7.904 -0.251 RESID 55 (N): N 116.088 116.088 115.068 1.020 RESID 55 (N): HA 5.102 5.102 4.706 0.396 RESID 55 (N): C 172.975 172.975 173.897 -0.922 RESID 55 (N): CA 51.215 51.215 52.652 -1.437 RESID 55 (N): CB 40.316 40.316 39.527 0.789 RESID 55 (N): H 8.118 8.118 7.690 0.428 RESID 56 (V): N 114.959 114.959 112.995 1.964 RESID 56 (V): HA 4.938 4.938 4.308 0.630 RESID 56 (V): C 175.409 175.409 174.179 1.230 RESID 56 (V): CA 60.901 60.901 59.820 1.081 RESID 56 (V): CB 35.368 35.368 34.977 0.391 RESID 56 (V): H 7.628 7.628 7.365 0.263 RESID 57 (K): N 126.485 126.485 122.838 3.647 RESID 57 (K): HA 4.712 4.712 4.721 -0.009 RESID 57 (K): C 175.394 175.394 174.601 0.793 RESID 57 (K): CA 54.485 54.485 53.991 0.494 RESID 57 (K): CB 33.669 33.669 37.093 -3.424 RESID 57 (K): H 8.987 8.987 8.472 0.515 RESID 58 (R): N 122.011 122.011 120.424 1.587 RESID 58 (R): HA 4.837 4.837 4.863 -0.026 RESID 58 (R): C 175.930 175.930 175.673 0.257 RESID 58 (R): CA 55.872 55.872 55.599 0.274 RESID 58 (R): CB 33.513 33.513 31.660 1.853 RESID 58 (R): H 9.024 9.024 8.563 0.461 RESID 59 (G): N 111.007 111.007 111.890 -0.883 RESID 59 (G): CA 44.790 44.790 45.202 -0.412 RESID 59 (G): H 8.315 8.315 8.644 -0.329 RESID 60 (V): N 119.423 119.423 121.246 -1.823 RESID 60 (V): HA 3.156 3.156 3.727 -0.571 RESID 60 (V): C 176.562 176.562 176.941 -0.379 RESID 60 (V): CA 68.037 68.037 65.080 2.957 RESID 60 (V): CB 32.050 32.050 32.023 0.027 RESID 60 (V): H 8.152 8.152 8.452 -0.300 RESID 61 (K): N 117.316 117.316 120.071 -2.755 RESID 61 (K): HA 3.919 3.919 4.100 -0.181 RESID 61 (K): C 180.130 180.130 178.193 1.937 RESID 61 (K): CA 60.157 60.157 58.746 1.411 RESID 61 (K): CB 32.041 32.041 31.975 0.066 RESID 61 (K): H 8.156 8.156 8.392 -0.236 RESID 62 (E): N 117.535 117.535 119.017 -1.482 RESID 62 (E): HA 3.961 3.961 4.217 -0.256 RESID 62 (E): CA 58.787 58.787 59.308 -0.521 RESID 62 (E): CB 29.843 29.843 29.086 0.757 RESID 62 (E): H 8.531 8.531 8.029 0.502 RESID 63 (V): N 120.589 120.589 117.843 2.746 RESID 63 (V): HA 3.498 3.498 3.077 0.421 RESID 63 (V): CA 68.099 68.099 65.567 2.532 RESID 63 (V): CB 31.376 31.376 30.395 0.980 RESID 63 (V): H 8.255 8.255 8.107 0.148 RESID 64 (V): N 118.570 118.570 120.582 -2.012 RESID 64 (V): HA 3.359 3.359 3.659 -0.300 RESID 64 (V): C 177.549 177.549 177.818 -0.269 RESID 64 (V): CA 67.456 67.456 66.574 0.882 RESID 64 (V): CB 31.233 31.233 30.693 0.540 RESID 64 (V): H 8.535 8.535 8.047 0.488 RESID 65 (K): N 117.926 117.926 120.670 -2.744 RESID 65 (K): HA 3.875 3.875 3.896 -0.021 RESID 65 (K): CA 59.811 59.811 59.895 -0.084 RESID 65 (K): CB 32.715 32.715 32.365 0.350 RESID 65 (K): H 7.538 7.538 7.924 -0.386 RESID 66 (A): N 120.475 120.475 120.932 -0.457 RESID 66 (A): HA 4.071 4.071 4.168 -0.097 RESID 66 (A): C 179.596 179.596 179.488 0.108 RESID 66 (A): CA 55.051 55.051 54.694 0.357 RESID 66 (A): CB 18.901 18.901 17.985 0.915 RESID 66 (A): H 7.496 7.496 7.924 -0.428 RESID 67 (L): N 119.357 119.357 120.022 -0.665 RESID 67 (L): HA 3.854 3.854 4.153 -0.299 RESID 67 (L): CA 57.859 57.859 57.714 0.145 RESID 67 (L): CB 42.442 42.442 42.145 0.297 RESID 67 (L): H 8.376 8.376 7.777 0.599 RESID 68 (R): N 116.045 116.045 117.112 -1.067 RESID 68 (R): HA 3.802 3.802 4.157 -0.355 RESID 68 (R): CA 59.306 59.306 57.136 2.170 RESID 68 (R): CB 29.759 29.759 30.156 -0.397 RESID 68 (R): H 8.091 8.091 7.992 0.099 RESID 69 (K): N 117.845 117.845 117.696 0.149 RESID 69 (K): HA 4.255 4.255 4.177 0.078 RESID 69 (K): C 176.831 176.831 177.975 -1.144 RESID 69 (K): CA 56.548 56.548 57.518 -0.970 RESID 69 (K): CB 32.710 32.710 33.211 -0.501 RESID 69 (K): H 7.616 7.616 7.764 -0.148 RESID 70 (G): N 106.783 106.783 105.588 1.195 RESID 70 (G): CA 45.537 45.537 45.360 0.177 RESID 70 (G): H 7.739 7.739 8.567 -0.828 RESID 71 (E): N 119.424 119.424 119.302 0.122 RESID 71 (E): HA 4.226 4.226 4.276 -0.050 RESID 71 (E): C 175.400 175.400 176.520 -1.120 RESID 71 (E): CA 57.414 57.414 55.973 1.441 RESID 71 (E): CB 29.442 29.442 28.648 0.794 RESID 71 (E): H 7.698 7.698 8.696 -0.998 RESID 72 (K): N 118.290 118.290 119.712 -1.422 RESID 72 (K): HA 4.903 4.903 4.155 0.748 RESID 72 (K): C 175.809 175.809 176.749 -0.940 RESID 72 (K): CA 53.791 53.791 57.002 -3.211 RESID 72 (K): CB 34.781 34.781 31.899 2.881 RESID 72 (K): H 8.223 8.223 7.295 0.928 RESID 73 (G): N 104.682 104.682 110.196 -5.514 RESID 73 (G): C 171.884 171.884 173.685 -1.801 RESID 73 (G): CA 46.360 46.360 44.918 1.442 RESID 73 (G): H 7.217 7.217 8.395 -1.178 RESID 74 (L): N 125.372 125.372 121.387 3.985 RESID 74 (L): HA 4.994 4.994 4.760 0.234 RESID 74 (L): C 174.380 174.380 176.219 -1.839 RESID 74 (L): CA 54.363 54.363 53.178 1.185 RESID 74 (L): CB 47.028 47.028 44.667 2.361 RESID 74 (L): H 8.945 8.945 8.004 0.941 RESID 75 (V): N 130.967 130.967 123.187 7.780 RESID 75 (V): HA 4.644 4.644 4.474 0.170 RESID 75 (V): C 173.667 173.667 174.877 -1.210 RESID 75 (V): CA 62.273 62.273 62.057 0.216 RESID 75 (V): CB 32.591 32.591 32.604 -0.013 RESID 75 (V): H 8.551 8.551 8.587 -0.036 RESID 76 (V): N 127.493 127.493 128.766 -1.273 RESID 76 (V): HA 4.660 4.660 4.088 0.572 RESID 76 (V): C 173.669 173.669 174.839 -1.170 RESID 76 (V): CA 60.899 60.899 62.533 -1.634 RESID 76 (V): CB 33.346 33.346 32.271 1.075 RESID 76 (V): H 8.804 8.804 8.935 -0.131 RESID 77 (I): N 125.646 125.646 127.581 -1.935 RESID 77 (I): HA 4.444 4.444 4.441 0.003 RESID 77 (I): C 174.817 174.817 174.464 0.353 RESID 77 (I): CA 59.700 59.700 58.265 1.435 RESID 77 (I): CB 39.977 39.977 39.257 0.720 RESID 77 (I): H 8.613 8.613 8.431 0.182 RESID 78 (A): N 128.691 128.691 129.929 -1.238 RESID 78 (A): HA 4.459 4.459 5.205 -0.746 RESID 78 (A): C 177.584 177.584 178.351 -0.767 RESID 78 (A): CA 52.372 52.372 50.163 2.209 RESID 78 (A): CB 19.504 19.504 19.613 -0.108 RESID 78 (A): H 8.565 8.565 8.078 0.487 RESID 79 (G): N 103.957 103.957 109.409 -5.452 RESID 79 (G): C 173.252 173.252 174.176 -0.924 RESID 79 (G): CA 45.764 45.764 46.110 -0.346 RESID 79 (G): H 9.083 9.083 8.711 0.372 RESID 80 (D): N 118.632 118.632 120.724 -2.092 RESID 80 (D): HA 4.918 4.918 4.869 0.049 RESID 80 (D): CA 52.689 52.689 53.065 -0.376 RESID 80 (D): CB 39.118 39.118 40.867 -1.749 RESID 80 (D): H 8.695 8.695 8.053 0.642 RESID 81 (I): N 117.935 117.935 118.408 -0.473 RESID 81 (I): HA 4.179 4.179 4.060 0.119 RESID 81 (I): C 172.890 172.890 173.963 -1.073 RESID 81 (I): CA 59.242 59.242 60.027 -0.785 RESID 81 (I): CB 39.253 39.253 41.789 -2.536 RESID 81 (I): H 6.730 6.730 7.345 -0.615 RESID 82 (W): N 123.585 123.585 123.880 -0.295 RESID 82 (W): HA 4.587 4.587 5.256 -0.669 RESID 82 (W): CA 55.386 55.386 54.523 0.863 RESID 82 (W): CB 32.147 32.147 29.412 2.735 RESID 82 (W): H 7.804 7.804 7.287 0.517 RESID 83 (P): HA 4.248 4.248 4.709 -0.461 RESID 83 (P): CA 62.712 62.712 62.448 0.264 RESID 83 (P): CB 34.011 34.011 32.662 1.349 RESID 84 (A): N 121.827 121.827 120.065 1.762 RESID 84 (A): HA 3.969 3.969 4.284 -0.315 RESID 84 (A): CA 54.183 54.183 52.810 1.373 RESID 84 (A): CB 19.404 19.404 18.579 0.825 RESID 84 (A): H 8.198 8.198 8.501 -0.303 RESID 85 (D): N 114.049 114.049 120.553 -6.504 RESID 85 (D): HA 4.301 4.301 4.424 -0.123 RESID 85 (D): C 177.428 177.428 178.302 -0.874 RESID 85 (D): CA 55.777 55.777 57.056 -1.279 RESID 85 (D): CB 40.060 40.060 40.535 -0.475 RESID 85 (D): H 8.008 8.008 8.618 -0.610 RESID 86 (V): N 116.790 116.790 120.471 -3.681 RESID 86 (V): HA 3.841 3.841 3.715 0.126 RESID 86 (V): C 176.231 176.231 177.084 -0.853 RESID 86 (V): CA 65.332 65.332 65.341 -0.009 RESID 86 (V): CB 32.123 32.123 31.550 0.573 RESID 86 (V): H 7.542 7.542 7.575 -0.033 RESID 87 (I): N 107.529 107.529 119.475 -11.946 RESID 87 (I): HA 4.638 4.638 3.717 0.921 RESID 87 (I): C 178.026 178.026 177.531 0.495 RESID 87 (I): CA 59.806 59.806 64.615 -4.809 RESID 87 (I): CB 40.742 40.742 37.584 3.158 RESID 87 (I): H 7.310 7.310 8.363 -1.053 RESID 88 (S): N 116.004 116.004 114.805 1.199 RESID 88 (S): HA 4.566 4.566 4.357 0.209 RESID 88 (S): CA 61.760 61.760 60.983 0.777 RESID 88 (S): CB 62.391 62.391 63.772 -1.381 RESID 88 (S): H 7.827 7.827 8.096 -0.269 RESID 89 (H): HA 4.572 4.572 4.464 0.108 RESID 89 (H): CA 56.789 56.789 59.011 -2.222 RESID 89 (H): CB 30.527 30.527 29.925 0.602 RESID 90 (I): N 120.579 120.579 121.028 -0.449 RESID 90 (I): HA 3.512 3.512 3.902 -0.390 RESID 90 (I): CA 65.424 65.424 67.160 -1.736 RESID 90 (I): CB 34.176 34.176 35.914 -1.738 RESID 90 (I): H 7.764 7.764 8.097 -0.333 RESID 91 (P): HA 2.942 2.942 4.373 -1.431 RESID 91 (P): C 177.032 177.032 178.831 -1.799 RESID 91 (P): CA 66.842 66.842 65.768 1.074 RESID 91 (P): CB 31.206 31.206 31.373 -0.167 RESID 92 (V): N 114.379 114.379 119.389 -5.010 RESID 92 (V): HA 3.574 3.574 3.781 -0.207 RESID 92 (V): CA 65.900 65.900 65.732 0.168 RESID 92 (V): CB 31.600 31.600 31.396 0.204 RESID 92 (V): H 6.497 6.497 7.724 -1.227 RESID 93 (L): N 120.522 120.522 119.672 0.850 RESID 93 (L): HA 4.227 4.227 4.236 -0.009 RESID 93 (L): C 180.251 180.251 178.471 1.780 RESID 93 (L): CA 57.838 57.838 58.179 -0.341 RESID 93 (L): CB 43.172 43.172 41.415 1.757 RESID 93 (L): H 7.460 7.460 7.744 -0.284 RESID 94 (C): N 117.195 117.195 118.334 -1.139 RESID 94 (C): HA 3.867 3.867 4.306 -0.439 RESID 94 (C): C 176.362 176.362 176.620 -0.258 RESID 94 (C): CA 65.379 65.379 62.189 3.190 RESID 94 (C): CB 26.344 26.344 27.740 -1.396 RESID 94 (C): H 8.335 8.335 8.162 0.173 RESID 95 (E): N 120.777 120.777 119.321 1.456 RESID 95 (E): HA 4.209 4.209 4.126 0.083 RESID 95 (E): CA 59.760 59.760 58.731 1.028 RESID 95 (E): CB 29.201 29.201 29.755 -0.554 RESID 95 (E): H 8.235 8.235 8.213 0.022 RESID 96 (D): N 120.910 120.910 118.332 2.578 RESID 96 (D): HA 4.292 4.292 4.487 -0.195 RESID 96 (D): C 177.890 177.890 177.450 0.440 RESID 96 (D): CA 57.235 57.235 56.130 1.105 RESID 96 (D): CB 40.580 40.580 41.559 -0.980 RESID 96 (D): H 8.509 8.509 7.762 0.747 RESID 97 (H): N 115.923 115.923 117.953 -2.030 RESID 97 (H): HA 4.495 4.495 4.835 -0.340 RESID 97 (H): C 173.548 173.548 174.436 -0.888 RESID 97 (H): CA 57.290 57.290 55.676 1.614 RESID 97 (H): CB 29.997 29.997 32.034 -2.037 RESID 97 (H): H 7.635 7.635 7.958 -0.323 RESID 98 (S): N 114.634 114.634 114.019 0.615 RESID 98 (S): HA 4.489 4.489 4.141 0.348 RESID 98 (S): C 173.949 173.949 172.323 1.626 RESID 98 (S): CA 58.842 58.842 59.293 -0.451 RESID 98 (S): CB 61.396 61.396 62.338 -0.942 RESID 98 (S): H 7.888 7.888 7.948 -0.060 RESID 99 (V): N 123.090 123.090 123.977 -0.887 RESID 99 (V): HA 4.721 4.721 4.273 0.448 RESID 99 (V): CA 58.978 58.978 58.674 0.304 RESID 99 (V): CB 35.228 35.228 34.911 0.317 RESID 99 (V): H 8.590 8.590 7.837 0.753 RESID 100 (P): HA 4.263 4.263 4.071 0.192 RESID 100 (P): C 173.191 173.191 175.561 -2.370 RESID 100 (P): CA 63.427 63.427 62.542 0.885 RESID 100 (P): CB 31.863 31.863 31.933 -0.070 RESID 101 (Y): N 114.702 114.702 120.020 -5.318 RESID 101 (Y): HA 5.925 5.925 5.448 0.477 RESID 101 (Y): CA 53.501 53.501 55.337 -1.836 RESID 101 (Y): CB 41.793 41.793 41.490 0.303 RESID 101 (Y): H 6.243 6.243 7.270 -1.027 RESID 102 (I): N 111.885 111.885 117.493 -5.608 RESID 102 (I): HA 4.502 4.502 4.479 0.023 RESID 102 (I): C 172.358 172.358 174.306 -1.948 RESID 102 (I): CA 55.442 55.442 60.360 -4.918 RESID 102 (I): CB 43.124 43.124 42.727 0.397 RESID 102 (I): H 7.986 7.986 8.545 -0.559 RESID 103 (F): N 122.274 122.274 127.897 -5.623 RESID 103 (F): HA 5.087 5.087 4.857 0.230 RESID 103 (F): C 176.173 176.173 174.599 1.574 RESID 103 (F): CA 56.103 56.103 57.369 -1.266 RESID 103 (F): CB 39.891 39.891 39.669 0.222 RESID 103 (F): H 8.108 8.108 8.670 -0.562 RESID 104 (I): N 114.613 114.613 122.070 -7.457 RESID 104 (I): HA 4.927 4.927 4.654 0.273 RESID 104 (I): CA 57.831 57.831 57.639 0.192 RESID 104 (I): CB 38.302 38.302 39.528 -1.226 RESID 104 (I): H 8.843 8.843 8.237 0.606 RESID 105 (P): HA 4.093 4.093 4.473 -0.380 RESID 105 (P): CA 66.439 66.439 62.745 3.693 RESID 105 (P): CB 32.879 32.879 32.392 0.487 RESID 106 (S): N 106.896 106.896 110.425 -3.529 RESID 106 (S): HA 5.227 5.227 4.490 0.737 RESID 106 (S): CA 55.373 55.373 59.249 -3.876 RESID 106 (S): CB 64.696 64.696 64.233 0.463 RESID 106 (S): H 7.548 7.548 8.099 -0.551 RESID 107 (K): N 119.881 119.881 122.433 -2.552 RESID 107 (K): HA 4.191 4.191 3.756 0.435 RESID 107 (K): CA 58.623 58.623 60.753 -2.130 RESID 107 (K): CB 30.957 30.957 32.398 -1.441 RESID 107 (K): H 8.328 8.328 8.596 -0.268 RESID 108 (Q): N 123.720 123.720 116.821 6.899 RESID 108 (Q): HA 4.013 4.013 4.182 -0.169 RESID 108 (Q): CA 58.621 58.621 59.169 -0.548 RESID 108 (Q): CB 28.331 28.331 27.844 0.487 RESID 108 (Q): H 8.543 8.543 8.352 0.191 RESID 109 (D): N 121.068 121.068 119.747 1.321 RESID 109 (D): HA 4.353 4.353 4.320 0.033 RESID 109 (D): CA 56.941 56.941 57.692 -0.751 RESID 109 (D): CB 40.403 40.403 40.520 -0.117 RESID 109 (D): H 7.998 7.998 8.643 -0.645 RESID 110 (L): N 120.670 120.670 119.888 0.782 RESID 110 (L): HA 3.967 3.967 4.082 -0.115 RESID 110 (L): C 178.753 178.753 179.438 -0.685 RESID 110 (L): CA 57.080 57.080 56.931 0.149 RESID 110 (L): CB 41.235 41.235 41.883 -0.648 RESID 110 (L): H 7.999 7.999 7.691 0.308 RESID 111 (G): N 105.512 105.512 106.733 -1.221 RESID 111 (G): C 175.517 175.517 174.951 0.566 RESID 111 (G): CA 46.745 46.745 47.447 -0.702 RESID 111 (G): H 8.012 8.012 8.206 -0.194 RESID 112 (A): N 122.891 122.891 123.189 -0.298 RESID 112 (A): HA 4.180 4.180 4.407 -0.227 RESID 112 (A): CA 53.652 53.652 53.750 -0.098 RESID 112 (A): CB 18.482 18.482 18.449 0.033 RESID 112 (A): H 7.785 7.785 7.963 -0.178 RESID 113 (A): N 121.205 121.205 119.779 1.426 RESID 113 (A): HA 4.213 4.213 4.069 0.144 RESID 113 (A): CA 53.503 53.503 54.044 -0.541 RESID 113 (A): CB 18.897 18.897 19.136 -0.239 RESID 113 (A): H 7.787 7.787 7.932 -0.145 RESID 114 (G): N 104.082 104.082 102.765 1.317 RESID 114 (G): CA 44.764 44.764 44.835 -0.071 RESID 114 (G): H 7.756 7.756 7.798 -0.042 RESID 115 (A): HA 4.061 4.061 4.092 -0.031 RESID 115 (A): CA 53.192 53.192 52.821 0.371 RESID 115 (A): CB 19.493 19.493 16.544 2.949 RESID 116 (T): N 116.258 116.258 111.470 4.788 RESID 116 (T): CA 57.223 57.223 60.833 -3.610 RESID 116 (T): CB 64.784 64.784 70.603 -5.819 RESID 116 (T): H 8.121 8.121 7.738 0.383 RESID 118 (R): N 122.269 122.269 121.149 1.120 RESID 118 (R): H 8.128 8.128 8.402 -0.274 RESID 120 (T): N 120.171 120.171 109.787 10.384 RESID 120 (T): C 172.729 172.729 173.692 -0.963 RESID 120 (T): H 8.127 8.127 7.987 0.140 RESID 121 (S): N 115.808 115.808 114.406 1.402 RESID 121 (S): HA 4.280 4.280 4.515 -0.235 RESID 121 (S): CA 59.573 59.573 58.908 0.665 RESID 121 (S): CB 64.384 64.384 64.062 0.322 RESID 121 (S): H 7.045 7.045 8.204 -1.159 RESID 122 (V): N 115.790 115.790 119.831 -4.041 RESID 122 (V): HA 5.203 5.203 4.183 1.020 RESID 122 (V): CA 59.412 59.412 61.922 -2.510 RESID 122 (V): CB 32.729 32.729 31.513 1.216 RESID 122 (V): H 7.082 7.082 7.673 -0.591 RESID 123 (V): N 119.313 119.313 126.114 -6.801 RESID 123 (V): HA 5.097 5.097 4.683 0.414 RESID 123 (V): C 172.990 172.990 174.717 -1.727 RESID 123 (V): CA 58.925 58.925 60.514 -1.589 RESID 123 (V): CB 35.929 35.929 35.273 0.656 RESID 123 (V): H 8.948 8.948 8.236 0.712 RESID 124 (F): N 122.616 122.616 124.621 -2.005 RESID 124 (F): HA 5.641 5.641 5.427 0.214 RESID 124 (F): C 174.686 174.686 173.018 1.668 RESID 124 (F): CA 52.579 52.579 56.491 -3.912 RESID 124 (F): CB 42.392 42.392 42.912 -0.520 RESID 124 (F): H 9.065 9.065 9.218 -0.153 RESID 125 (I): N 127.599 127.599 121.719 5.880 RESID 125 (I): HA 4.268 4.268 4.011 0.258 RESID 125 (I): C 173.652 173.652 175.008 -1.356 RESID 125 (I): CA 61.605 61.605 58.992 2.613 RESID 125 (I): CB 39.533 39.533 38.526 1.007 RESID 125 (I): H 9.498 9.498 8.911 0.587 RESID 126 (V): N 126.693 126.693 122.304 4.389 RESID 126 (V): HA 4.595 4.595 4.742 -0.147 RESID 126 (V): CA 58.380 58.380 59.182 -0.802 RESID 126 (V): CB 32.597 32.597 33.512 -0.915 RESID 126 (V): H 8.169 8.169 8.877 -0.708 RESID 127 (P): HA 4.044 4.044 4.456 -0.412 RESID 127 (P): CA 63.380 63.380 63.015 0.365 RESID 127 (P): CB 31.735 31.735 30.257 1.478 RESID 128 (G): N 108.589 108.589 114.838 -6.249 RESID 128 (G): CA 45.443 45.443 46.125 -0.682 RESID 128 (G): H 8.022 8.022 8.490 -0.468 RESID 129 (S): N 113.115 113.115 117.779 -4.664 RESID 129 (S): H 7.992 7.992 8.056 -0.064 RESID 130 (N): N 120.738 120.738 123.552 -2.814 RESID 130 (N): C 178.419 178.419 176.086 2.333 RESID 130 (N): CA 57.337 57.337 56.563 0.774 RESID 130 (N): CB 41.958 41.958 38.727 3.231 RESID 130 (N): H 8.313 8.313 8.652 -0.339 RESID 131 (K): N 119.159 119.159 117.564 1.595 RESID 131 (K): HA 4.021 4.021 4.317 -0.296 RESID 131 (K): CA 58.749 58.749 57.875 0.874 RESID 131 (K): CB 29.565 29.565 32.789 -3.224 RESID 131 (K): H 7.881 7.881 8.026 -0.145 RESID 132 (K): N 117.399 117.399 119.535 -2.136 RESID 132 (K): CA 58.413 58.413 58.683 -0.270 RESID 132 (K): CB 30.694 30.694 31.617 -0.923 RESID 132 (K): H 7.765 7.765 8.059 -0.294 RESID 133 (K): N 119.160 119.160 118.207 0.953 RESID 133 (K): CA 58.266 58.266 58.767 -0.501 RESID 133 (K): CB 30.981 30.981 32.447 -1.466 RESID 133 (K): H 8.070 8.070 7.782 0.288 RESID 134 (D): N 120.602 120.602 116.983 3.619 RESID 134 (D): CA 55.586 55.586 52.914 2.672 RESID 134 (D): CB 41.898 41.898 40.427 1.471 RESID 134 (D): H 8.255 8.255 7.771 0.484 RESID 135 (G): N 108.785 108.785 108.406 0.379 RESID 135 (G): CA 45.536 45.536 44.407 1.129 RESID 135 (G): H 8.451 8.451 7.764 0.687 RESID 136 (K): N 120.171 120.171 121.016 -0.845 RESID 136 (K): H 8.127 8.127 8.377 -0.250 RESID 137 (N): N 118.588 118.588 120.270 -1.682 RESID 137 (N): H 8.481 8.481 8.276 0.205 RESID 138 (K): N 121.739 121.739 119.665 2.074 RESID 138 (K): HA 4.241 4.241 4.121 0.120 RESID 138 (K): CA 56.760 56.760 58.532 -1.772 RESID 138 (K): CB 32.691 32.691 32.262 0.429 RESID 138 (K): H 8.318 8.318 8.657 -0.339 RESID 139 (E): N 120.980 120.980 120.573 0.407 RESID 139 (E): CA 57.235 57.235 59.489 -2.254 RESID 139 (E): CB 29.893 29.893 28.961 0.932 RESID 139 (E): H 8.478 8.478 8.406 0.072 RESID 142 (Y): N 119.214 119.214 121.082 -1.868 RESID 142 (Y): HA 5.023 5.023 3.807 1.216 RESID 142 (Y): C 175.419 175.419 177.117 -1.698 RESID 142 (Y): CA 57.200 57.200 61.623 -4.423 RESID 142 (Y): CB 39.165 39.165 38.147 1.018 RESID 142 (Y): H 7.992 7.992 8.405 -0.413 RESID 143 (K): N 123.500 123.500 118.801 4.699 RESID 143 (K): HA 3.628 3.628 3.514 0.114 RESID 143 (K): CA 59.619 59.619 59.338 0.281 RESID 143 (K): CB 31.869 31.869 32.229 -0.360 RESID 143 (K): H 7.377 7.377 8.184 -0.807 RESID 144 (E): N 118.669 118.669 119.467 -0.798 RESID 144 (E): HA 4.735 4.735 3.948 0.787 RESID 144 (E): CA 59.865 59.865 59.784 0.081 RESID 144 (E): CB 29.004 29.004 29.415 -0.411 RESID 144 (E): H 8.583 8.583 8.081 0.502 RESID 145 (S): N 116.081 116.081 114.873 1.208 RESID 145 (S): HA 4.448 4.448 4.240 0.208 RESID 145 (S): CB 64.178 64.178 63.075 1.103 RESID 145 (S): H 8.117 8.117 7.918 0.199 RESID 146 (F): N 122.134 122.134 121.407 0.727 RESID 146 (F): HA 4.022 4.022 4.033 -0.011 RESID 146 (F): C 175.751 175.751 177.732 -1.981 RESID 146 (F): CA 62.159 62.159 59.916 2.243 RESID 146 (F): CB 39.533 39.533 37.869 1.664 RESID 146 (F): H 8.553 8.553 7.982 0.571 RESID 147 (N): N 117.856 117.856 117.126 0.730 RESID 147 (N): HA 4.269 4.269 4.341 -0.072 RESID 147 (N): CA 55.881 55.881 56.735 -0.854 RESID 147 (N): CB 37.663 37.663 38.430 -0.767 RESID 147 (N): H 8.809 8.809 8.616 0.193 RESID 148 (E): N 119.708 119.708 119.623 0.085 RESID 148 (E): HA 4.021 4.021 3.996 0.025 RESID 148 (E): CA 59.385 59.385 59.617 -0.232 RESID 148 (E): CB 29.784 29.784 29.640 0.144 RESID 148 (E): H 7.778 7.778 7.862 -0.084 RESID 149 (V): N 119.680 119.680 119.392 0.288 RESID 149 (V): HA 3.556 3.556 3.777 -0.221 RESID 149 (V): CA 66.625 66.625 65.713 0.912 RESID 149 (V): CB 31.368 31.368 31.306 0.062 RESID 149 (V): H 8.023 8.023 8.267 -0.244 RESID 150 (V): N 119.684 119.684 116.814 2.870 RESID 150 (V): HA 3.163 3.163 3.601 -0.438 RESID 150 (V): C 177.270 177.270 178.090 -0.820 RESID 150 (V): CA 67.984 67.984 66.151 1.833 RESID 150 (V): CB 30.848 30.848 31.286 -0.438 RESID 150 (V): H 8.480 8.480 8.516 -0.036 RESID 151 (K): N 118.648 118.648 120.060 -1.412 RESID 151 (K): HA 4.027 4.027 4.028 -0.001 RESID 151 (K): CA 59.691 59.691 58.873 0.818 RESID 151 (K): CB 32.346 32.346 31.659 0.687 RESID 151 (K): H 7.584 7.584 7.944 -0.360 RESID 152 (E): N 120.177 120.177 120.269 -0.092 RESID 152 (E): HA 4.046 4.046 3.978 0.068 RESID 152 (E): CA 59.932 59.932 59.550 0.382 RESID 152 (E): CB 29.663 29.663 29.708 -0.045 RESID 152 (E): H 7.528 7.528 7.944 -0.416 RESID 153 (V): N 120.413 120.413 119.690 0.723 RESID 153 (V): HA 3.421 3.421 3.884 -0.463 RESID 153 (V): CA 67.196 67.196 65.408 1.788 RESID 153 (V): CB 31.600 31.600 31.757 -0.157 RESID 153 (V): H 8.665 8.665 7.966 0.699 RESID 154 (Q): N 118.232 118.232 119.176 -0.944 RESID 154 (Q): HA 3.982 3.982 3.996 -0.014 RESID 154 (Q): CA 59.651 59.651 58.488 1.163 RESID 154 (Q): CB 28.478 28.478 28.828 -0.350 RESID 154 (Q): H 8.950 8.950 7.938 1.012 RESID 155 (A): N 120.568 120.568 120.678 -0.110 RESID 155 (A): HA 4.223 4.223 4.353 -0.130 RESID 155 (A): CA 55.071 55.071 52.732 2.339 RESID 155 (A): CB 17.952 17.952 19.656 -1.704 RESID 155 (A): H 7.486 7.486 7.838 -0.352 N HA C CA CB H RESID 38 (K): ----- -0.114 0.257 1.033 0.633 ----- RESID 39 (L): 1.043 0.199 0.026 -0.935 -1.293 -0.241 RESID 40 (N): 1.934 -0.385 -1.396 1.156 1.573 0.885 RESID 41 (K): -5.069 -0.018 0.146 -0.030 -0.170 -0.414 RESID 42 (K): -0.111 0.013 1.200 0.607 1.376 -1.088 RESID 43 (V): 3.125 -0.703 ----- 0.926 0.013 1.000 RESID 44 (L): -1.877 -0.182 ----- 0.136 -0.684 0.200 RESID 45 (K): 1.699 -0.031 ----- 0.381 0.440 -0.593 RESID 46 (T): -1.489 0.410 -0.305 ----- -0.561 -0.215 RESID 47 (V): 0.145 -0.745 ----- 1.094 -0.389 0.356 RESID 48 (K): 2.741 0.223 0.934 0.322 0.387 0.165 RESID 49 (K): -0.070 -0.087 ----- 0.860 0.841 0.149 RESID 50 (A): 0.248 -0.291 ----- -0.316 0.843 0.549 RESID 51 (S): 2.795 0.615 1.750 0.001 -0.314 0.188 RESID 52 (K): 3.562 -0.023 -0.390 0.499 -0.131 -0.013 RESID 53 (A): -0.402 0.018 -1.835 0.225 0.336 -0.392 RESID 54 (K): -5.520 0.008 ----- 0.163 -2.106 -0.251 RESID 55 (N): 1.020 0.396 -0.922 -1.437 0.789 0.428 RESID 56 (V): 1.964 0.630 1.230 1.081 0.391 0.263 RESID 57 (K): 3.647 -0.009 0.793 0.494 -3.424 0.515 RESID 58 (R): 1.587 -0.026 0.257 0.274 1.853 0.461 RESID 59 (G): -0.883 ----- ----- -0.412 ----- -0.329 RESID 60 (V): -1.823 -0.571 -0.379 2.957 0.027 -0.300 RESID 61 (K): -2.755 -0.181 1.937 1.411 0.066 -0.236 RESID 62 (E): -1.482 -0.256 ----- -0.521 0.757 0.502 RESID 63 (V): 2.746 0.421 ----- 2.532 0.980 0.148 RESID 64 (V): -2.012 -0.300 -0.269 0.882 0.540 0.488 RESID 65 (K): -2.744 -0.021 ----- -0.084 0.350 -0.386 RESID 66 (A): -0.457 -0.097 0.108 0.357 0.915 -0.428 RESID 67 (L): -0.665 -0.299 ----- 0.145 0.297 0.599 RESID 68 (R): -1.067 -0.355 ----- 2.170 -0.397 0.099 RESID 69 (K): 0.149 0.078 -1.144 -0.970 -0.501 -0.148 RESID 70 (G): 1.195 ----- ----- 0.177 ----- -0.828 RESID 71 (E): 0.122 -0.050 -1.120 1.441 0.794 -0.998 RESID 72 (K): -1.422 0.748 -0.940 -3.211 2.881 0.928 RESID 73 (G): -5.514 ----- -1.801 1.442 ----- -1.178 RESID 74 (L): 3.985 0.234 -1.839 1.185 2.361 0.941 RESID 75 (V): 7.780 0.170 -1.210 0.216 -0.013 -0.036 RESID 76 (V): -1.273 0.572 -1.170 -1.634 1.075 -0.131 RESID 77 (I): -1.935 0.003 0.353 1.435 0.720 0.182 RESID 78 (A): -1.238 -0.746 -0.767 2.209 -0.108 0.487 RESID 79 (G): -5.452 ----- -0.924 -0.346 ----- 0.372 RESID 80 (D): -2.092 0.049 ----- -0.376 -1.749 0.642 RESID 81 (I): -0.473 0.119 -1.073 -0.785 -2.536 -0.615 RESID 82 (W): -0.295 -0.669 ----- 0.863 2.735 0.517 RESID 83 (P): ----- -0.461 ----- 0.264 1.349 ----- RESID 84 (A): 1.762 -0.315 ----- 1.373 0.825 -0.303 RESID 85 (D): -6.504 -0.123 -0.874 -1.279 -0.475 -0.610 RESID 86 (V): -3.681 0.126 -0.853 -0.009 0.573 -0.033 RESID 87 (I): -11.946 0.921 0.495 -4.809 3.158 -1.053 RESID 88 (S): 1.199 0.209 ----- 0.777 -1.381 -0.269 RESID 89 (H): ----- 0.108 ----- -2.222 0.602 ----- RESID 90 (I): -0.449 -0.390 ----- -1.736 -1.738 -0.333 RESID 91 (P): ----- -1.431 -1.799 1.074 -0.167 ----- RESID 92 (V): -5.010 -0.207 ----- 0.168 0.204 -1.227 RESID 93 (L): 0.850 -0.009 1.780 -0.341 1.757 -0.284 RESID 94 (C): -1.139 -0.439 -0.258 3.190 -1.396 0.173 RESID 95 (E): 1.456 0.083 ----- 1.028 -0.554 0.022 RESID 96 (D): 2.578 -0.195 0.440 1.105 -0.980 0.747 RESID 97 (H): -2.030 -0.340 -0.888 1.614 -2.037 -0.323 RESID 98 (S): 0.615 0.348 1.626 -0.451 -0.942 -0.060 RESID 99 (V): -0.887 0.448 ----- 0.304 0.317 0.753 RESID 100 (P): ----- 0.192 -2.370 0.885 -0.070 ----- RESID 101 (Y): -5.318 0.477 ----- -1.836 0.303 -1.027 RESID 102 (I): -5.608 0.023 -1.948 -4.918 0.397 -0.559 RESID 103 (F): -5.623 0.230 1.574 -1.266 0.222 -0.562 RESID 104 (I): -7.457 0.273 ----- 0.192 -1.226 0.606 RESID 105 (P): ----- -0.380 ----- 3.693 0.487 ----- RESID 106 (S): -3.529 0.737 ----- -3.876 0.463 -0.551 RESID 107 (K): -2.552 0.435 ----- -2.130 -1.441 -0.268 RESID 108 (Q): 6.899 -0.169 ----- -0.548 0.487 0.191 RESID 109 (D): 1.321 0.033 ----- -0.751 -0.117 -0.645 RESID 110 (L): 0.782 -0.115 -0.685 0.149 -0.648 0.308 RESID 111 (G): -1.221 ----- 0.566 -0.702 ----- -0.194 RESID 112 (A): -0.298 -0.227 ----- -0.098 0.033 -0.178 RESID 113 (A): 1.426 0.144 ----- -0.541 -0.239 -0.145 RESID 114 (G): 1.317 ----- ----- -0.071 ----- -0.042 RESID 115 (A): ----- -0.031 ----- 0.371 2.949 ----- RESID 116 (T): 4.788 ----- ----- -3.610 -5.819 0.383 RESID 118 (R): 1.120 ----- ----- ----- ----- -0.274 RESID 120 (T): 10.384 ----- -0.963 ----- ----- 0.140 RESID 121 (S): 1.402 -0.235 ----- 0.665 0.322 -1.159 RESID 122 (V): -4.041 1.020 ----- -2.510 1.216 -0.591 RESID 123 (V): -6.801 0.414 -1.727 -1.589 0.656 0.712 RESID 124 (F): -2.005 0.214 1.668 -3.912 -0.520 -0.153 RESID 125 (I): 5.880 0.258 -1.356 2.613 1.007 0.587 RESID 126 (V): 4.389 -0.147 ----- -0.802 -0.915 -0.708 RESID 127 (P): ----- -0.412 ----- 0.365 1.478 ----- RESID 128 (G): -6.249 ----- ----- -0.682 ----- -0.468 RESID 129 (S): -4.664 ----- ----- ----- ----- -0.064 RESID 130 (N): -2.814 ----- 2.333 0.774 3.231 -0.339 RESID 131 (K): 1.595 -0.296 ----- 0.874 -3.224 -0.145 RESID 132 (K): -2.136 ----- ----- -0.270 -0.923 -0.294 RESID 133 (K): 0.953 ----- ----- -0.501 -1.466 0.288 RESID 134 (D): 3.619 ----- ----- 2.672 1.471 0.484 RESID 135 (G): 0.379 ----- ----- 1.129 ----- 0.687 RESID 136 (K): -0.845 ----- ----- ----- ----- -0.250 RESID 137 (N): -1.682 ----- ----- ----- ----- 0.205 RESID 138 (K): 2.074 0.120 ----- -1.772 0.429 -0.339 RESID 139 (E): 0.407 ----- ----- -2.254 0.932 0.072 RESID 142 (Y): -1.868 1.216 -1.698 -4.423 1.018 -0.413 RESID 143 (K): 4.699 0.114 ----- 0.281 -0.360 -0.807 RESID 144 (E): -0.798 0.787 ----- 0.081 -0.411 0.502 RESID 145 (S): 1.208 0.208 ----- ----- 1.103 0.199 RESID 146 (F): 0.727 -0.011 -1.981 2.243 1.664 0.571 RESID 147 (N): 0.730 -0.072 ----- -0.854 -0.767 0.193 RESID 148 (E): 0.085 0.025 ----- -0.232 0.144 -0.084 RESID 149 (V): 0.288 -0.221 ----- 0.912 0.062 -0.244 RESID 150 (V): 2.870 -0.438 -0.820 1.833 -0.438 -0.036 RESID 151 (K): -1.412 -0.001 ----- 0.818 0.687 -0.360 RESID 152 (E): -0.092 0.068 ----- 0.382 -0.045 -0.416 RESID 153 (V): 0.723 -0.463 ----- 1.788 -0.157 0.699 RESID 154 (Q): -0.944 -0.014 ----- 1.163 -0.350 1.012 RESID 155 (A): -0.110 -0.130 ----- 2.339 -1.704 -0.352 DATA CS_STAT_INFO N RMS: 3.316 ppm Count: 107 Average Difference: 0.337 +/- 3.314 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 112 Average Difference: -0.033 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 51 Average Difference: 0.318 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.628 ppm Count: 107 Average Difference: -0.035 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 101 Average Difference: -0.086 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 107 Average Difference: 0.049 +/- 0.526 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.346 1.689 RESID 37 (K): HA 4.064 4.064 4.241 -0.177 RESID 37 (K): H 7.786 7.786 8.257 -0.471 RESID 38 (K): HA 4.026 4.026 4.109 -0.083 RESID 38 (K): C 179.176 179.176 178.548 0.628 RESID 38 (K): CA 59.781 59.781 58.822 0.959 RESID 38 (K): CB 32.626 32.626 32.148 0.478 RESID 39 (L): N 122.003 122.003 118.690 3.313 RESID 39 (L): HA 4.159 4.159 3.920 0.239 RESID 39 (L): C 178.232 178.232 177.725 0.507 RESID 39 (L): CA 57.470 57.470 58.722 -1.252 RESID 39 (L): CB 40.343 40.343 41.746 -1.403 RESID 39 (L): H 7.877 7.877 8.256 -0.379 RESID 40 (N): N 118.692 118.692 117.952 0.740 RESID 40 (N): HA 3.997 3.997 4.377 -0.380 RESID 40 (N): C 176.054 176.054 177.838 -1.784 RESID 40 (N): CA 57.622 57.622 56.325 1.297 RESID 40 (N): CB 40.113 40.113 37.914 2.199 RESID 40 (N): H 9.313 9.313 7.925 1.388 RESID 41 (K): N 115.497 115.497 121.520 -6.023 RESID 41 (K): HA 3.928 3.928 3.863 0.065 RESID 41 (K): C 179.133 179.133 178.749 0.384 RESID 41 (K): CA 59.909 59.909 59.984 -0.075 RESID 41 (K): CB 32.256 32.256 32.094 0.162 RESID 41 (K): H 7.230 7.230 7.565 -0.335 RESID 42 (K): N 118.961 118.961 119.540 -0.579 RESID 42 (K): HA 4.040 4.040 3.982 0.058 RESID 42 (K): C 180.272 180.272 178.848 1.424 RESID 42 (K): CA 59.988 59.988 58.951 1.037 RESID 42 (K): CB 33.462 33.462 31.899 1.563 RESID 42 (K): H 7.367 7.367 8.092 -0.725 RESID 43 (V): N 122.400 122.400 119.146 3.254 RESID 43 (V): HA 3.303 3.303 3.847 -0.544 RESID 43 (V): CA 67.430 67.430 66.968 0.462 RESID 43 (V): CB 31.374 31.374 31.697 -0.323 RESID 43 (V): H 9.215 9.215 8.086 1.129 RESID 44 (L): N 119.626 119.626 120.821 -1.195 RESID 44 (L): HA 3.833 3.833 4.079 -0.246 RESID 44 (L): CA 58.453 58.453 57.997 0.456 RESID 44 (L): CB 41.171 41.171 41.395 -0.224 RESID 44 (L): H 8.471 8.471 8.302 0.169 RESID 45 (K): N 119.761 119.761 119.123 0.638 RESID 45 (K): HA 4.026 4.026 4.029 -0.003 RESID 45 (K): CA 59.919 59.919 58.962 0.957 RESID 45 (K): CB 32.430 32.430 31.384 1.046 RESID 45 (K): H 7.883 7.883 8.198 -0.315 RESID 46 (T): N 116.469 116.469 117.267 -0.798 RESID 46 (T): HA 4.339 4.339 3.390 0.949 RESID 46 (T): C 175.987 175.987 176.566 -0.579 RESID 46 (T): CB 68.013 68.013 68.112 -0.099 RESID 46 (T): H 7.805 7.805 7.952 -0.147 RESID 47 (V): N 121.907 121.907 121.332 0.575 RESID 47 (V): HA 3.232 3.232 3.894 -0.662 RESID 47 (V): CA 67.331 67.331 66.175 1.156 RESID 47 (V): CB 31.438 31.438 31.800 -0.362 RESID 47 (V): H 8.782 8.782 8.423 0.359 RESID 48 (K): N 122.393 122.393 119.673 2.720 RESID 48 (K): HA 4.258 4.258 4.041 0.217 RESID 48 (K): C 179.808 179.808 178.901 0.907 RESID 48 (K): CA 59.999 59.999 59.274 0.725 RESID 48 (K): CB 32.553 32.553 32.194 0.359 RESID 48 (K): H 8.171 8.171 7.896 0.275 RESID 49 (K): N 118.852 118.852 118.936 -0.084 RESID 49 (K): HA 3.973 3.973 4.181 -0.208 RESID 49 (K): CA 59.811 59.811 58.521 1.290 RESID 49 (K): CB 33.389 33.389 32.454 0.935 RESID 49 (K): H 7.941 7.941 7.914 0.027 RESID 50 (A): N 122.047 122.047 122.773 -0.726 RESID 50 (A): HA 3.496 3.496 4.094 -0.598 RESID 50 (A): CA 54.709 54.709 55.066 -0.357 RESID 50 (A): CB 18.917 18.917 18.013 0.904 RESID 50 (A): H 8.544 8.544 8.238 0.306 RESID 51 (S): N 116.561 116.561 114.422 2.139 RESID 51 (S): HA 4.730 4.730 4.120 0.610 RESID 51 (S): C 178.560 178.560 177.040 1.520 RESID 51 (S): CA 61.680 61.680 61.398 0.283 RESID 51 (S): CB 62.551 62.551 62.950 -0.399 RESID 51 (S): H 8.551 8.551 8.254 0.297 RESID 52 (K): N 124.890 124.890 121.269 3.621 RESID 52 (K): HA 4.072 4.072 4.106 -0.034 RESID 52 (K): C 177.377 177.377 177.965 -0.588 RESID 52 (K): CA 58.931 58.931 58.684 0.247 RESID 52 (K): CB 31.961 31.961 32.401 -0.440 RESID 52 (K): H 7.578 7.578 7.737 -0.159 RESID 53 (A): N 118.628 118.628 118.589 0.039 RESID 53 (A): HA 4.285 4.285 4.305 -0.020 RESID 53 (A): C 175.061 175.061 176.642 -1.581 RESID 53 (A): CA 51.822 51.822 51.768 0.054 RESID 53 (A): CB 19.390 19.390 19.183 0.207 RESID 53 (A): H 7.112 7.112 7.573 -0.461 RESID 54 (K): N 111.984 111.984 116.538 -4.554 RESID 54 (K): HA 4.026 4.026 4.023 0.003 RESID 54 (K): CA 57.222 57.222 57.144 0.078 RESID 54 (K): CB 28.387 28.387 30.395 -2.008 RESID 54 (K): H 7.653 7.653 8.019 -0.366 RESID 55 (N): N 116.088 116.088 113.195 2.893 RESID 55 (N): HA 5.102 5.102 4.648 0.454 RESID 55 (N): C 172.975 172.975 174.650 -1.675 RESID 55 (N): CA 51.215 51.215 53.754 -2.539 RESID 55 (N): CB 40.316 40.316 39.628 0.688 RESID 55 (N): H 8.118 8.118 7.793 0.325 RESID 56 (V): N 114.959 114.959 119.963 -5.004 RESID 56 (V): HA 4.938 4.938 4.057 0.881 RESID 56 (V): C 175.409 175.409 174.922 0.487 RESID 56 (V): CA 60.901 60.901 60.446 0.455 RESID 56 (V): CB 35.368 35.368 33.420 1.948 RESID 56 (V): H 7.628 7.628 7.616 0.012 RESID 57 (K): N 126.485 126.485 126.392 0.093 RESID 57 (K): HA 4.712 4.712 4.663 0.049 RESID 57 (K): C 175.394 175.394 174.497 0.897 RESID 57 (K): CA 54.485 54.485 53.840 0.645 RESID 57 (K): CB 33.669 33.669 36.116 -2.447 RESID 57 (K): H 8.987 8.987 8.603 0.384 RESID 58 (R): N 122.011 122.011 120.932 1.079 RESID 58 (R): HA 4.837 4.837 4.947 -0.110 RESID 58 (R): C 175.930 175.930 176.283 -0.353 RESID 58 (R): CA 55.872 55.872 54.797 1.075 RESID 58 (R): CB 33.513 33.513 32.710 0.803 RESID 58 (R): H 9.024 9.024 8.641 0.383 RESID 59 (G): N 111.007 111.007 110.191 0.816 RESID 59 (G): CA 44.790 44.790 44.480 0.310 RESID 59 (G): H 8.315 8.315 8.927 -0.612 RESID 60 (V): N 119.423 119.423 122.731 -3.308 RESID 60 (V): HA 3.156 3.156 3.597 -0.441 RESID 60 (V): C 176.562 176.562 176.966 -0.404 RESID 60 (V): CA 68.037 68.037 65.716 2.321 RESID 60 (V): CB 32.050 32.050 31.869 0.181 RESID 60 (V): H 8.152 8.152 8.732 -0.580 RESID 61 (K): N 117.316 117.316 118.121 -0.805 RESID 61 (K): HA 3.919 3.919 4.000 -0.081 RESID 61 (K): C 180.130 180.130 178.890 1.240 RESID 61 (K): CA 60.157 60.157 59.797 0.360 RESID 61 (K): CB 32.041 32.041 32.024 0.017 RESID 61 (K): H 8.156 8.156 8.600 -0.444 RESID 62 (E): N 117.535 117.535 119.633 -2.098 RESID 62 (E): HA 3.961 3.961 4.211 -0.250 RESID 62 (E): CA 58.787 58.787 59.121 -0.334 RESID 62 (E): CB 29.843 29.843 29.461 0.382 RESID 62 (E): H 8.531 8.531 7.705 0.826 RESID 63 (V): N 120.589 120.589 118.062 2.527 RESID 63 (V): HA 3.498 3.498 2.934 0.564 RESID 63 (V): CA 68.099 68.099 65.703 2.396 RESID 63 (V): CB 31.376 31.376 30.314 1.062 RESID 63 (V): H 8.255 8.255 8.029 0.226 RESID 64 (V): N 118.570 118.570 120.354 -1.784 RESID 64 (V): HA 3.359 3.359 3.550 -0.191 RESID 64 (V): C 177.549 177.549 177.810 -0.261 RESID 64 (V): CA 67.456 67.456 66.202 1.254 RESID 64 (V): CB 31.233 31.233 30.380 0.853 RESID 64 (V): H 8.535 8.535 8.008 0.527 RESID 65 (K): N 117.926 117.926 120.741 -2.815 RESID 65 (K): HA 3.875 3.875 3.868 0.007 RESID 65 (K): CA 59.811 59.811 59.928 -0.117 RESID 65 (K): CB 32.715 32.715 32.345 0.370 RESID 65 (K): H 7.538 7.538 7.840 -0.302 RESID 66 (A): N 120.475 120.475 120.901 -0.426 RESID 66 (A): HA 4.071 4.071 4.156 -0.085 RESID 66 (A): C 179.596 179.596 179.654 -0.058 RESID 66 (A): CA 55.051 55.051 54.700 0.351 RESID 66 (A): CB 18.901 18.901 18.032 0.869 RESID 66 (A): H 7.496 7.496 7.878 -0.382 RESID 67 (L): N 119.357 119.357 120.171 -0.814 RESID 67 (L): HA 3.854 3.854 4.031 -0.177 RESID 67 (L): CA 57.859 57.859 57.770 0.089 RESID 67 (L): CB 42.442 42.442 41.904 0.538 RESID 67 (L): H 8.376 8.376 7.761 0.615 RESID 68 (R): N 116.045 116.045 117.448 -1.403 RESID 68 (R): HA 3.802 3.802 4.007 -0.205 RESID 68 (R): CA 59.306 59.306 58.148 1.158 RESID 68 (R): CB 29.759 29.759 30.483 -0.724 RESID 68 (R): H 8.091 8.091 7.972 0.119 RESID 69 (K): N 117.845 117.845 117.169 0.676 RESID 69 (K): HA 4.255 4.255 4.160 0.095 RESID 69 (K): C 176.831 176.831 177.890 -1.059 RESID 69 (K): CA 56.548 56.548 57.617 -1.069 RESID 69 (K): CB 32.710 32.710 33.087 -0.376 RESID 69 (K): H 7.616 7.616 7.897 -0.281 RESID 70 (G): N 106.783 106.783 105.446 1.337 RESID 70 (G): CA 45.537 45.537 45.159 0.378 RESID 70 (G): H 7.739 7.739 8.413 -0.674 RESID 71 (E): N 119.424 119.424 119.408 0.016 RESID 71 (E): HA 4.226 4.226 4.239 -0.013 RESID 71 (E): C 175.400 175.400 176.014 -0.614 RESID 71 (E): CA 57.414 57.414 56.111 1.303 RESID 71 (E): CB 29.442 29.442 29.281 0.161 RESID 71 (E): H 7.698 7.698 8.431 -0.733 RESID 72 (K): N 118.290 118.290 121.413 -3.123 RESID 72 (K): HA 4.903 4.903 4.173 0.730 RESID 72 (K): C 175.809 175.809 176.211 -0.402 RESID 72 (K): CA 53.791 53.791 57.568 -3.776 RESID 72 (K): CB 34.781 34.781 32.678 2.103 RESID 72 (K): H 8.223 8.223 7.266 0.957 RESID 73 (G): N 104.682 104.682 111.831 -7.149 RESID 73 (G): C 171.884 171.884 173.865 -1.981 RESID 73 (G): CA 46.360 46.360 45.188 1.172 RESID 73 (G): H 7.217 7.217 8.349 -1.132 RESID 74 (L): N 125.372 125.372 121.385 3.987 RESID 74 (L): HA 4.994 4.994 4.760 0.234 RESID 74 (L): C 174.380 174.380 175.748 -1.368 RESID 74 (L): CA 54.363 54.363 53.504 0.859 RESID 74 (L): CB 47.028 47.028 45.164 1.864 RESID 74 (L): H 8.945 8.945 8.217 0.728 RESID 75 (V): N 130.967 130.967 122.948 8.019 RESID 75 (V): HA 4.644 4.644 4.351 0.293 RESID 75 (V): C 173.667 173.667 175.391 -1.724 RESID 75 (V): CA 62.273 62.273 61.855 0.418 RESID 75 (V): CB 32.591 32.591 32.659 -0.068 RESID 75 (V): H 8.551 8.551 8.596 -0.045 RESID 76 (V): N 127.493 127.493 127.774 -0.281 RESID 76 (V): HA 4.660 4.660 4.355 0.305 RESID 76 (V): C 173.669 173.669 174.536 -0.867 RESID 76 (V): CA 60.899 60.899 61.994 -1.095 RESID 76 (V): CB 33.346 33.346 34.481 -1.135 RESID 76 (V): H 8.804 8.804 9.234 -0.430 RESID 77 (I): N 125.646 125.646 126.351 -0.705 RESID 77 (I): HA 4.444 4.444 4.587 -0.143 RESID 77 (I): C 174.817 174.817 174.437 0.380 RESID 77 (I): CA 59.700 59.700 58.052 1.648 RESID 77 (I): CB 39.977 39.977 40.592 -0.615 RESID 77 (I): H 8.613 8.613 8.548 0.065 RESID 78 (A): N 128.691 128.691 128.123 0.568 RESID 78 (A): HA 4.459 4.459 5.120 -0.661 RESID 78 (A): C 177.584 177.584 178.303 -0.719 RESID 78 (A): CA 52.372 52.372 50.100 2.272 RESID 78 (A): CB 19.504 19.504 20.079 -0.575 RESID 78 (A): H 8.565 8.565 8.359 0.206 RESID 79 (G): N 103.957 103.957 110.330 -6.373 RESID 79 (G): C 173.252 173.252 173.846 -0.594 RESID 79 (G): CA 45.764 45.764 46.226 -0.462 RESID 79 (G): H 9.083 9.083 8.608 0.475 RESID 80 (D): N 118.632 118.632 120.511 -1.879 RESID 80 (D): HA 4.918 4.918 5.079 -0.161 RESID 80 (D): CA 52.689 52.689 53.214 -0.525 RESID 80 (D): CB 39.118 39.118 40.830 -1.712 RESID 80 (D): H 8.695 8.695 7.941 0.754 RESID 81 (I): N 117.935 117.935 119.465 -1.530 RESID 81 (I): HA 4.179 4.179 4.614 -0.435 RESID 81 (I): C 172.890 172.890 174.608 -1.718 RESID 81 (I): CA 59.242 59.242 60.007 -0.765 RESID 81 (I): CB 39.253 39.253 41.640 -2.387 RESID 81 (I): H 6.730 6.730 7.455 -0.725 RESID 82 (W): N 123.585 123.585 125.797 -2.212 RESID 82 (W): HA 4.587 4.587 5.102 -0.515 RESID 82 (W): CA 55.386 55.386 54.625 0.761 RESID 82 (W): CB 32.147 32.147 30.737 1.410 RESID 82 (W): H 7.804 7.804 8.501 -0.697 RESID 83 (P): HA 4.248 4.248 4.740 -0.492 RESID 83 (P): CA 62.712 62.712 62.614 0.098 RESID 83 (P): CB 34.011 34.011 32.446 1.565 RESID 84 (A): N 121.827 121.827 119.544 2.283 RESID 84 (A): HA 3.969 3.969 3.766 0.203 RESID 84 (A): CA 54.183 54.183 52.821 1.362 RESID 84 (A): CB 19.404 19.404 18.368 1.036 RESID 84 (A): H 8.198 8.198 8.286 -0.088 RESID 85 (D): N 114.049 114.049 119.987 -5.938 RESID 85 (D): HA 4.301 4.301 4.117 0.184 RESID 85 (D): C 177.428 177.428 177.969 -0.541 RESID 85 (D): CA 55.777 55.777 57.124 -1.347 RESID 85 (D): CB 40.060 40.060 39.650 0.410 RESID 85 (D): H 8.008 8.008 8.533 -0.525 RESID 86 (V): N 116.790 116.790 116.602 0.188 RESID 86 (V): HA 3.841 3.841 3.541 0.300 RESID 86 (V): C 176.231 176.231 177.466 -1.235 RESID 86 (V): CA 65.332 65.332 64.737 0.594 RESID 86 (V): CB 32.123 32.123 30.651 1.472 RESID 86 (V): H 7.542 7.542 7.084 0.458 RESID 87 (I): N 107.529 107.529 117.954 -10.425 RESID 87 (I): HA 4.638 4.638 3.659 0.979 RESID 87 (I): C 178.026 178.026 177.098 0.928 RESID 87 (I): CA 59.806 59.806 63.569 -3.763 RESID 87 (I): CB 40.742 40.742 36.239 4.503 RESID 87 (I): H 7.310 7.310 7.965 -0.655 RESID 88 (S): N 116.004 116.004 112.631 3.373 RESID 88 (S): HA 4.566 4.566 4.322 0.244 RESID 88 (S): CA 61.760 61.760 59.736 2.024 RESID 88 (S): CB 62.391 62.391 64.240 -1.849 RESID 88 (S): H 7.827 7.827 7.791 0.036 RESID 89 (H): HA 4.572 4.572 4.381 0.191 RESID 89 (H): CA 56.789 56.789 58.121 -1.332 RESID 89 (H): CB 30.527 30.527 29.774 0.753 RESID 90 (I): N 120.579 120.579 120.253 0.326 RESID 90 (I): HA 3.512 3.512 3.673 -0.161 RESID 90 (I): CA 65.424 65.424 66.581 -1.157 RESID 90 (I): CB 34.176 34.176 34.842 -0.666 RESID 90 (I): H 7.764 7.764 7.867 -0.103 RESID 91 (P): HA 2.942 2.942 4.405 -1.463 RESID 91 (P): C 177.032 177.032 178.964 -1.932 RESID 91 (P): CA 66.842 66.842 65.710 1.132 RESID 91 (P): CB 31.206 31.206 31.415 -0.209 RESID 92 (V): N 114.379 114.379 119.365 -4.986 RESID 92 (V): HA 3.574 3.574 3.842 -0.268 RESID 92 (V): CA 65.900 65.900 65.493 0.407 RESID 92 (V): CB 31.600 31.600 31.479 0.121 RESID 92 (V): H 6.497 6.497 7.789 -1.292 RESID 93 (L): N 120.522 120.522 119.665 0.857 RESID 93 (L): HA 4.227 4.227 4.229 -0.002 RESID 93 (L): C 180.251 180.251 178.594 1.657 RESID 93 (L): CA 57.838 57.838 58.134 -0.296 RESID 93 (L): CB 43.172 43.172 41.316 1.856 RESID 93 (L): H 7.460 7.460 7.788 -0.328 RESID 94 (C): N 117.195 117.195 118.973 -1.778 RESID 94 (C): HA 3.867 3.867 4.403 -0.536 RESID 94 (C): C 176.362 176.362 176.786 -0.424 RESID 94 (C): CA 65.379 65.379 62.400 2.979 RESID 94 (C): CB 26.344 26.344 27.159 -0.815 RESID 94 (C): H 8.335 8.335 8.108 0.227 RESID 95 (E): N 120.777 120.777 120.124 0.653 RESID 95 (E): HA 4.209 4.209 4.231 -0.022 RESID 95 (E): CA 59.760 59.760 58.450 1.310 RESID 95 (E): CB 29.201 29.201 29.521 -0.320 RESID 95 (E): H 8.235 8.235 8.292 -0.057 RESID 96 (D): N 120.910 120.910 118.401 2.509 RESID 96 (D): HA 4.292 4.292 4.631 -0.339 RESID 96 (D): C 177.890 177.890 177.334 0.556 RESID 96 (D): CA 57.235 57.235 56.060 1.175 RESID 96 (D): CB 40.580 40.580 41.388 -0.808 RESID 96 (D): H 8.509 8.509 7.810 0.699 RESID 97 (H): N 115.923 115.923 116.824 -0.901 RESID 97 (H): HA 4.495 4.495 4.821 -0.326 RESID 97 (H): C 173.548 173.548 174.701 -1.153 RESID 97 (H): CA 57.290 57.290 55.425 1.865 RESID 97 (H): CB 29.997 29.997 32.345 -2.348 RESID 97 (H): H 7.635 7.635 7.964 -0.329 RESID 98 (S): N 114.634 114.634 114.508 0.126 RESID 98 (S): HA 4.489 4.489 4.223 0.266 RESID 98 (S): C 173.949 173.949 171.878 2.071 RESID 98 (S): CA 58.842 58.842 58.522 0.320 RESID 98 (S): CB 61.396 61.396 62.800 -1.404 RESID 98 (S): H 7.888 7.888 8.007 -0.119 RESID 99 (V): N 123.090 123.090 123.744 -0.654 RESID 99 (V): HA 4.721 4.721 4.314 0.407 RESID 99 (V): CA 58.978 58.978 58.998 -0.020 RESID 99 (V): CB 35.228 35.228 35.570 -0.342 RESID 99 (V): H 8.590 8.590 8.134 0.456 RESID 100 (P): HA 4.263 4.263 4.067 0.196 RESID 100 (P): C 173.191 173.191 175.471 -2.280 RESID 100 (P): CA 63.427 63.427 62.574 0.853 RESID 100 (P): CB 31.863 31.863 31.874 -0.011 RESID 101 (Y): N 114.702 114.702 119.983 -5.281 RESID 101 (Y): HA 5.925 5.925 5.549 0.376 RESID 101 (Y): CA 53.501 53.501 55.369 -1.868 RESID 101 (Y): CB 41.793 41.793 41.428 0.364 RESID 101 (Y): H 6.243 6.243 7.159 -0.916 RESID 102 (I): N 111.885 111.885 117.512 -5.627 RESID 102 (I): HA 4.502 4.502 4.465 0.037 RESID 102 (I): C 172.358 172.358 174.344 -1.986 RESID 102 (I): CA 55.442 55.442 60.120 -4.678 RESID 102 (I): CB 43.124 43.124 42.626 0.498 RESID 102 (I): H 7.986 7.986 8.325 -0.339 RESID 103 (F): N 122.274 122.274 127.518 -5.244 RESID 103 (F): HA 5.087 5.087 4.892 0.195 RESID 103 (F): C 176.173 176.173 174.169 2.004 RESID 103 (F): CA 56.103 56.103 57.224 -1.121 RESID 103 (F): CB 39.891 39.891 39.844 0.047 RESID 103 (F): H 8.108 8.108 8.665 -0.557 RESID 104 (I): N 114.613 114.613 122.060 -7.447 RESID 104 (I): HA 4.927 4.927 4.689 0.238 RESID 104 (I): CA 57.831 57.831 56.968 0.863 RESID 104 (I): CB 38.302 38.302 38.924 -0.622 RESID 104 (I): H 8.843 8.843 8.362 0.481 RESID 105 (P): HA 4.093 4.093 4.467 -0.374 RESID 105 (P): CA 66.439 66.439 63.235 3.204 RESID 105 (P): CB 32.879 32.879 32.547 0.332 RESID 106 (S): N 106.896 106.896 111.743 -4.847 RESID 106 (S): HA 5.227 5.227 4.545 0.682 RESID 106 (S): CA 55.373 55.373 59.000 -3.627 RESID 106 (S): CB 64.696 64.696 64.516 0.180 RESID 106 (S): H 7.548 7.548 8.399 -0.851 RESID 107 (K): N 119.881 119.881 122.705 -2.824 RESID 107 (K): HA 4.191 4.191 3.901 0.290 RESID 107 (K): CA 58.623 58.623 60.191 -1.568 RESID 107 (K): CB 30.957 30.957 32.472 -1.516 RESID 107 (K): H 8.328 8.328 8.617 -0.289 RESID 108 (Q): N 123.720 123.720 117.264 6.456 RESID 108 (Q): HA 4.013 4.013 4.126 -0.113 RESID 108 (Q): CA 58.621 58.621 58.703 -0.082 RESID 108 (Q): CB 28.331 28.331 28.114 0.217 RESID 108 (Q): H 8.543 8.543 8.473 0.070 RESID 109 (D): N 121.068 121.068 120.921 0.147 RESID 109 (D): HA 4.353 4.353 4.353 0.000 RESID 109 (D): CA 56.941 56.941 57.372 -0.431 RESID 109 (D): CB 40.403 40.403 40.627 -0.224 RESID 109 (D): H 7.998 7.998 8.364 -0.366 RESID 110 (L): N 120.670 120.670 119.264 1.406 RESID 110 (L): HA 3.967 3.967 4.314 -0.347 RESID 110 (L): C 178.753 178.753 179.643 -0.890 RESID 110 (L): CA 57.080 57.080 56.565 0.515 RESID 110 (L): CB 41.235 41.235 40.807 0.428 RESID 110 (L): H 7.999 7.999 7.751 0.248 RESID 111 (G): N 105.512 105.512 107.279 -1.767 RESID 111 (G): C 175.517 175.517 174.471 1.046 RESID 111 (G): CA 46.745 46.745 47.145 -0.400 RESID 111 (G): H 8.012 8.012 8.237 -0.225 RESID 112 (A): N 122.891 122.891 123.194 -0.303 RESID 112 (A): HA 4.180 4.180 4.089 0.091 RESID 112 (A): CA 53.652 53.652 54.302 -0.650 RESID 112 (A): CB 18.482 18.482 18.910 -0.428 RESID 112 (A): H 7.785 7.785 7.554 0.231 RESID 113 (A): N 121.205 121.205 118.671 2.534 RESID 113 (A): HA 4.213 4.213 4.064 0.149 RESID 113 (A): CA 53.503 53.503 54.147 -0.644 RESID 113 (A): CB 18.897 18.897 18.855 0.042 RESID 113 (A): H 7.787 7.787 7.938 -0.151 RESID 114 (G): N 104.082 104.082 103.873 0.209 RESID 114 (G): CA 44.764 44.764 44.800 -0.036 RESID 114 (G): H 7.756 7.756 7.690 0.066 RESID 115 (A): HA 4.061 4.061 4.472 -0.411 RESID 115 (A): CA 53.192 53.192 51.881 1.311 RESID 115 (A): CB 19.493 19.493 19.929 -0.436 RESID 116 (T): N 116.258 116.258 115.116 1.142 RESID 116 (T): CA 57.223 57.223 62.691 -5.468 RESID 116 (T): CB 64.784 64.784 68.633 -3.849 RESID 116 (T): H 8.121 8.121 8.198 -0.077 RESID 118 (R): N 122.269 122.269 118.981 3.288 RESID 118 (R): H 8.128 8.128 8.229 -0.101 RESID 120 (T): N 120.171 120.171 109.756 10.415 RESID 120 (T): C 172.729 172.729 173.465 -0.736 RESID 120 (T): H 8.127 8.127 7.944 0.183 RESID 121 (S): N 115.808 115.808 116.077 -0.269 RESID 121 (S): HA 4.280 4.280 4.574 -0.294 RESID 121 (S): CA 59.573 59.573 58.549 1.024 RESID 121 (S): CB 64.384 64.384 64.054 0.330 RESID 121 (S): H 7.045 7.045 8.218 -1.173 RESID 122 (V): N 115.790 115.790 119.039 -3.249 RESID 122 (V): HA 5.203 5.203 4.510 0.693 RESID 122 (V): CA 59.412 59.412 61.855 -2.443 RESID 122 (V): CB 32.729 32.729 32.394 0.335 RESID 122 (V): H 7.082 7.082 7.853 -0.771 RESID 123 (V): N 119.313 119.313 127.290 -7.977 RESID 123 (V): HA 5.097 5.097 5.032 0.065 RESID 123 (V): C 172.990 172.990 173.458 -0.468 RESID 123 (V): CA 58.925 58.925 59.347 -0.422 RESID 123 (V): CB 35.929 35.929 36.093 -0.164 RESID 123 (V): H 8.948 8.948 8.417 0.531 RESID 124 (F): N 122.616 122.616 126.529 -3.913 RESID 124 (F): HA 5.641 5.641 5.453 0.188 RESID 124 (F): C 174.686 174.686 172.992 1.694 RESID 124 (F): CA 52.579 52.579 55.086 -2.507 RESID 124 (F): CB 42.392 42.392 42.691 -0.299 RESID 124 (F): H 9.065 9.065 9.372 -0.307 RESID 125 (I): N 127.599 127.599 122.713 4.886 RESID 125 (I): HA 4.268 4.268 4.247 0.021 RESID 125 (I): C 173.652 173.652 175.075 -1.423 RESID 125 (I): CA 61.605 61.605 60.128 1.477 RESID 125 (I): CB 39.533 39.533 38.681 0.852 RESID 125 (I): H 9.498 9.498 8.967 0.531 RESID 126 (V): N 126.693 126.693 125.813 0.880 RESID 126 (V): HA 4.595 4.595 4.699 -0.104 RESID 126 (V): CA 58.380 58.380 58.849 -0.469 RESID 126 (V): CB 32.597 32.597 32.607 -0.010 RESID 126 (V): H 8.169 8.169 8.507 -0.338 RESID 127 (P): HA 4.044 4.044 4.406 -0.362 RESID 127 (P): CA 63.380 63.380 62.808 0.572 RESID 127 (P): CB 31.735 31.735 29.942 1.794 RESID 128 (G): N 108.589 108.589 112.908 -4.319 RESID 128 (G): CA 45.443 45.443 45.858 -0.415 RESID 128 (G): H 8.022 8.022 8.709 -0.687 RESID 129 (S): N 113.115 113.115 114.923 -1.808 RESID 129 (S): H 7.992 7.992 8.049 -0.057 RESID 130 (N): N 120.738 120.738 118.645 2.093 RESID 130 (N): C 178.419 178.419 177.259 1.160 RESID 130 (N): CA 57.337 57.337 56.595 0.742 RESID 130 (N): CB 41.958 41.958 38.197 3.761 RESID 130 (N): H 8.313 8.313 8.856 -0.543 RESID 131 (K): N 119.159 119.159 120.844 -1.685 RESID 131 (K): HA 4.021 4.021 4.297 -0.276 RESID 131 (K): CA 58.749 58.749 58.950 -0.201 RESID 131 (K): CB 29.565 29.565 32.294 -2.729 RESID 131 (K): H 7.881 7.881 8.109 -0.228 RESID 132 (K): N 117.399 117.399 119.296 -1.897 RESID 132 (K): CA 58.413 58.413 58.891 -0.478 RESID 132 (K): CB 30.694 30.694 31.618 -0.924 RESID 132 (K): H 7.765 7.765 8.375 -0.610 RESID 133 (K): N 119.160 119.160 118.378 0.782 RESID 133 (K): CA 58.266 58.266 58.399 -0.133 RESID 133 (K): CB 30.981 30.981 32.119 -1.138 RESID 133 (K): H 8.070 8.070 7.914 0.156 RESID 134 (D): N 120.602 120.602 118.855 1.747 RESID 134 (D): CA 55.586 55.586 56.196 -0.610 RESID 134 (D): CB 41.898 41.898 41.641 0.257 RESID 134 (D): H 8.255 8.255 7.794 0.461 RESID 135 (G): N 108.785 108.785 107.147 1.638 RESID 135 (G): CA 45.536 45.536 44.537 0.999 RESID 135 (G): H 8.451 8.451 7.760 0.691 RESID 136 (K): N 120.171 120.171 118.360 1.811 RESID 136 (K): H 8.127 8.127 8.003 0.124 RESID 137 (N): N 118.588 118.588 119.179 -0.591 RESID 137 (N): H 8.481 8.481 8.809 -0.328 RESID 138 (K): N 121.739 121.739 117.633 4.106 RESID 138 (K): HA 4.241 4.241 4.002 0.239 RESID 138 (K): CA 56.760 56.760 58.205 -1.444 RESID 138 (K): CB 32.691 32.691 31.998 0.693 RESID 138 (K): H 8.318 8.318 7.983 0.335 RESID 139 (E): N 120.980 120.980 118.920 2.060 RESID 139 (E): CA 57.235 57.235 59.489 -2.254 RESID 139 (E): CB 29.893 29.893 28.766 1.127 RESID 139 (E): H 8.478 8.478 8.649 -0.171 RESID 142 (Y): N 119.214 119.214 119.348 -0.134 RESID 142 (Y): HA 5.023 5.023 3.996 1.027 RESID 142 (Y): C 175.419 175.419 178.183 -2.764 RESID 142 (Y): CA 57.200 57.200 60.035 -2.835 RESID 142 (Y): CB 39.165 39.165 37.618 1.547 RESID 142 (Y): H 7.992 7.992 8.363 -0.371 RESID 143 (K): N 123.500 123.500 119.392 4.108 RESID 143 (K): HA 3.628 3.628 3.847 -0.219 RESID 143 (K): CA 59.619 59.619 59.919 -0.300 RESID 143 (K): CB 31.869 31.869 32.189 -0.320 RESID 143 (K): H 7.377 7.377 8.192 -0.815 RESID 144 (E): N 118.669 118.669 119.195 -0.526 RESID 144 (E): HA 4.735 4.735 3.989 0.746 RESID 144 (E): CA 59.865 59.865 59.768 0.097 RESID 144 (E): CB 29.004 29.004 29.495 -0.491 RESID 144 (E): H 8.583 8.583 8.152 0.431 RESID 145 (S): N 116.081 116.081 115.227 0.854 RESID 145 (S): HA 4.448 4.448 4.265 0.183 RESID 145 (S): CB 64.178 64.178 62.911 1.267 RESID 145 (S): H 8.117 8.117 8.036 0.081 RESID 146 (F): N 122.134 122.134 122.928 -0.794 RESID 146 (F): HA 4.022 4.022 4.148 -0.126 RESID 146 (F): C 175.751 175.751 177.711 -1.960 RESID 146 (F): CA 62.159 62.159 59.905 2.254 RESID 146 (F): CB 39.533 39.533 38.260 1.273 RESID 146 (F): H 8.553 8.553 8.177 0.376 RESID 147 (N): N 117.856 117.856 117.403 0.453 RESID 147 (N): HA 4.269 4.269 4.371 -0.102 RESID 147 (N): CA 55.881 55.881 56.560 -0.679 RESID 147 (N): CB 37.663 37.663 38.127 -0.464 RESID 147 (N): H 8.809 8.809 8.834 -0.025 RESID 148 (E): N 119.708 119.708 120.644 -0.936 RESID 148 (E): HA 4.021 4.021 4.040 -0.019 RESID 148 (E): CA 59.385 59.385 59.616 -0.231 RESID 148 (E): CB 29.784 29.784 29.802 -0.018 RESID 148 (E): H 7.778 7.778 7.949 -0.171 RESID 149 (V): N 119.680 119.680 119.626 0.054 RESID 149 (V): HA 3.556 3.556 3.728 -0.172 RESID 149 (V): CA 66.625 66.625 66.834 -0.209 RESID 149 (V): CB 31.368 31.368 31.739 -0.371 RESID 149 (V): H 8.023 8.023 8.165 -0.141 RESID 150 (V): N 119.684 119.684 115.785 3.899 RESID 150 (V): HA 3.163 3.163 3.623 -0.460 RESID 150 (V): C 177.270 177.270 178.172 -0.902 RESID 150 (V): CA 67.984 67.984 66.030 1.954 RESID 150 (V): CB 30.848 30.848 31.055 -0.207 RESID 150 (V): H 8.480 8.480 8.620 -0.140 RESID 151 (K): N 118.648 118.648 120.810 -2.162 RESID 151 (K): HA 4.027 4.027 4.040 -0.013 RESID 151 (K): CA 59.691 59.691 58.969 0.722 RESID 151 (K): CB 32.346 32.346 31.784 0.562 RESID 151 (K): H 7.584 7.584 7.868 -0.284 RESID 152 (E): N 120.177 120.177 120.393 -0.216 RESID 152 (E): HA 4.046 4.046 4.071 -0.025 RESID 152 (E): CA 59.932 59.932 59.239 0.693 RESID 152 (E): CB 29.663 29.663 28.930 0.733 RESID 152 (E): H 7.528 7.528 8.102 -0.574 RESID 153 (V): N 120.413 120.413 118.838 1.575 RESID 153 (V): HA 3.421 3.421 3.888 -0.467 RESID 153 (V): CA 67.196 67.196 64.803 2.393 RESID 153 (V): CB 31.600 31.600 31.905 -0.305 RESID 153 (V): H 8.665 8.665 7.958 0.707 RESID 154 (Q): N 118.232 118.232 119.044 -0.812 RESID 154 (Q): HA 3.982 3.982 3.972 0.010 RESID 154 (Q): CA 59.651 59.651 58.292 1.359 RESID 154 (Q): CB 28.478 28.478 29.033 -0.555 RESID 154 (Q): H 8.950 8.950 7.875 1.075 RESID 155 (A): N 120.568 120.568 120.189 0.379 RESID 155 (A): HA 4.223 4.223 4.276 -0.053 RESID 155 (A): CA 55.071 55.071 52.466 2.605 RESID 155 (A): CB 17.952 17.952 20.113 -2.160 RESID 155 (A): H 7.486 7.486 8.182 -0.696 N HA C CA CB H RESID 38 (K): ----- -0.083 0.628 0.959 0.478 ----- RESID 39 (L): 3.313 0.239 0.507 -1.252 -1.403 -0.379 RESID 40 (N): 0.740 -0.380 -1.784 1.297 2.199 1.388 RESID 41 (K): -6.023 0.065 0.384 -0.075 0.162 -0.335 RESID 42 (K): -0.579 0.058 1.424 1.037 1.563 -0.725 RESID 43 (V): 3.254 -0.544 ----- 0.462 -0.323 1.129 RESID 44 (L): -1.195 -0.246 ----- 0.456 -0.224 0.169 RESID 45 (K): 0.638 -0.003 ----- 0.957 1.046 -0.315 RESID 46 (T): -0.798 0.949 -0.579 ----- -0.099 -0.147 RESID 47 (V): 0.575 -0.662 ----- 1.156 -0.362 0.359 RESID 48 (K): 2.720 0.217 0.907 0.725 0.359 0.275 RESID 49 (K): -0.084 -0.208 ----- 1.290 0.935 0.027 RESID 50 (A): -0.726 -0.598 ----- -0.357 0.904 0.306 RESID 51 (S): 2.139 0.610 1.520 0.283 -0.399 0.297 RESID 52 (K): 3.621 -0.034 -0.588 0.247 -0.440 -0.159 RESID 53 (A): 0.039 -0.020 -1.581 0.054 0.207 -0.461 RESID 54 (K): -4.554 0.003 ----- 0.078 -2.008 -0.366 RESID 55 (N): 2.893 0.454 -1.675 -2.539 0.688 0.325 RESID 56 (V): -5.004 0.881 0.487 0.455 1.948 0.012 RESID 57 (K): 0.093 0.049 0.897 0.645 -2.447 0.384 RESID 58 (R): 1.079 -0.110 -0.353 1.075 0.803 0.383 RESID 59 (G): 0.816 ----- ----- 0.310 ----- -0.612 RESID 60 (V): -3.308 -0.441 -0.404 2.321 0.181 -0.580 RESID 61 (K): -0.805 -0.081 1.240 0.360 0.017 -0.444 RESID 62 (E): -2.098 -0.250 ----- -0.334 0.382 0.826 RESID 63 (V): 2.527 0.564 ----- 2.396 1.062 0.226 RESID 64 (V): -1.784 -0.191 -0.261 1.254 0.853 0.527 RESID 65 (K): -2.815 0.007 ----- -0.117 0.370 -0.302 RESID 66 (A): -0.426 -0.085 -0.058 0.351 0.869 -0.382 RESID 67 (L): -0.814 -0.177 ----- 0.089 0.538 0.615 RESID 68 (R): -1.403 -0.205 ----- 1.158 -0.724 0.119 RESID 69 (K): 0.676 0.095 -1.059 -1.069 -0.376 -0.281 RESID 70 (G): 1.337 ----- ----- 0.378 ----- -0.674 RESID 71 (E): 0.016 -0.013 -0.614 1.303 0.161 -0.733 RESID 72 (K): -3.123 0.730 -0.402 -3.776 2.103 0.957 RESID 73 (G): -7.149 ----- -1.981 1.172 ----- -1.132 RESID 74 (L): 3.987 0.234 -1.368 0.859 1.864 0.728 RESID 75 (V): 8.019 0.293 -1.724 0.418 -0.068 -0.045 RESID 76 (V): -0.281 0.305 -0.867 -1.095 -1.135 -0.430 RESID 77 (I): -0.705 -0.143 0.380 1.648 -0.615 0.065 RESID 78 (A): 0.568 -0.661 -0.719 2.272 -0.575 0.206 RESID 79 (G): -6.373 ----- -0.594 -0.462 ----- 0.475 RESID 80 (D): -1.879 -0.161 ----- -0.525 -1.712 0.754 RESID 81 (I): -1.530 -0.435 -1.718 -0.765 -2.387 -0.725 RESID 82 (W): -2.212 -0.515 ----- 0.761 1.410 -0.697 RESID 83 (P): ----- -0.492 ----- 0.098 1.565 ----- RESID 84 (A): 2.283 0.203 ----- 1.362 1.036 -0.088 RESID 85 (D): -5.938 0.184 -0.541 -1.347 0.410 -0.525 RESID 86 (V): 0.188 0.300 -1.235 0.594 1.472 0.458 RESID 87 (I): -10.425 0.979 0.928 -3.763 4.503 -0.655 RESID 88 (S): 3.373 0.244 ----- 2.024 -1.849 0.036 RESID 89 (H): ----- 0.191 ----- -1.332 0.753 ----- RESID 90 (I): 0.326 -0.161 ----- -1.157 -0.666 -0.103 RESID 91 (P): ----- -1.463 -1.932 1.132 -0.209 ----- RESID 92 (V): -4.986 -0.268 ----- 0.407 0.121 -1.292 RESID 93 (L): 0.857 -0.002 1.657 -0.296 1.856 -0.328 RESID 94 (C): -1.778 -0.536 -0.424 2.979 -0.815 0.227 RESID 95 (E): 0.653 -0.022 ----- 1.310 -0.320 -0.057 RESID 96 (D): 2.509 -0.339 0.556 1.175 -0.808 0.699 RESID 97 (H): -0.901 -0.326 -1.153 1.865 -2.348 -0.329 RESID 98 (S): 0.126 0.266 2.071 0.320 -1.404 -0.119 RESID 99 (V): -0.654 0.407 ----- -0.020 -0.342 0.456 RESID 100 (P): ----- 0.196 -2.280 0.853 -0.011 ----- RESID 101 (Y): -5.281 0.376 ----- -1.868 0.364 -0.916 RESID 102 (I): -5.627 0.037 -1.986 -4.678 0.498 -0.339 RESID 103 (F): -5.244 0.195 2.004 -1.121 0.047 -0.557 RESID 104 (I): -7.447 0.238 ----- 0.863 -0.622 0.481 RESID 105 (P): ----- -0.374 ----- 3.204 0.332 ----- RESID 106 (S): -4.847 0.682 ----- -3.627 0.180 -0.851 RESID 107 (K): -2.824 0.290 ----- -1.568 -1.516 -0.289 RESID 108 (Q): 6.456 -0.113 ----- -0.082 0.217 0.070 RESID 109 (D): 0.147 0.000 ----- -0.431 -0.224 -0.366 RESID 110 (L): 1.406 -0.347 -0.890 0.515 0.428 0.248 RESID 111 (G): -1.767 ----- 1.046 -0.400 ----- -0.225 RESID 112 (A): -0.303 0.091 ----- -0.650 -0.428 0.231 RESID 113 (A): 2.534 0.149 ----- -0.644 0.042 -0.151 RESID 114 (G): 0.209 ----- ----- -0.036 ----- 0.066 RESID 115 (A): ----- -0.411 ----- 1.311 -0.436 ----- RESID 116 (T): 1.142 ----- ----- -5.468 -3.849 -0.077 RESID 118 (R): 3.288 ----- ----- ----- ----- -0.101 RESID 120 (T): 10.415 ----- -0.736 ----- ----- 0.183 RESID 121 (S): -0.269 -0.294 ----- 1.024 0.330 -1.173 RESID 122 (V): -3.249 0.693 ----- -2.443 0.335 -0.771 RESID 123 (V): -7.977 0.065 -0.468 -0.422 -0.164 0.531 RESID 124 (F): -3.913 0.188 1.694 -2.507 -0.299 -0.307 RESID 125 (I): 4.886 0.021 -1.423 1.477 0.852 0.531 RESID 126 (V): 0.880 -0.104 ----- -0.469 -0.010 -0.338 RESID 127 (P): ----- -0.362 ----- 0.572 1.794 ----- RESID 128 (G): -4.319 ----- ----- -0.415 ----- -0.687 RESID 129 (S): -1.808 ----- ----- ----- ----- -0.057 RESID 130 (N): 2.093 ----- 1.160 0.742 3.761 -0.543 RESID 131 (K): -1.685 -0.276 ----- -0.201 -2.729 -0.228 RESID 132 (K): -1.897 ----- ----- -0.478 -0.924 -0.610 RESID 133 (K): 0.782 ----- ----- -0.133 -1.138 0.156 RESID 134 (D): 1.747 ----- ----- -0.610 0.257 0.461 RESID 135 (G): 1.638 ----- ----- 0.999 ----- 0.691 RESID 136 (K): 1.811 ----- ----- ----- ----- 0.124 RESID 137 (N): -0.591 ----- ----- ----- ----- -0.328 RESID 138 (K): 4.106 0.239 ----- -1.444 0.693 0.335 RESID 139 (E): 2.060 ----- ----- -2.254 1.127 -0.171 RESID 142 (Y): -0.134 1.027 -2.764 -2.835 1.547 -0.371 RESID 143 (K): 4.108 -0.219 ----- -0.300 -0.320 -0.815 RESID 144 (E): -0.526 0.746 ----- 0.097 -0.491 0.431 RESID 145 (S): 0.854 0.183 ----- ----- 1.267 0.081 RESID 146 (F): -0.794 -0.126 -1.960 2.254 1.273 0.376 RESID 147 (N): 0.453 -0.102 ----- -0.679 -0.464 -0.025 RESID 148 (E): -0.936 -0.019 ----- -0.231 -0.018 -0.171 RESID 149 (V): 0.054 -0.172 ----- -0.209 -0.371 -0.141 RESID 150 (V): 3.899 -0.460 -0.902 1.954 -0.207 -0.140 RESID 151 (K): -2.162 -0.013 ----- 0.722 0.562 -0.284 RESID 152 (E): -0.216 -0.025 ----- 0.693 0.733 -0.574 RESID 153 (V): 1.575 -0.467 ----- 2.393 -0.305 0.707 RESID 154 (Q): -0.812 0.010 ----- 1.359 -0.555 1.075 RESID 155 (A): 0.379 -0.053 ----- 2.605 -2.160 -0.696 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 107 Average Difference: 0.346 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 112 Average Difference: -0.022 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 51 Average Difference: 0.344 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.534 ppm Count: 107 Average Difference: -0.081 +/- 1.539 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 101 Average Difference: -0.081 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 107 Average Difference: 0.065 +/- 0.517 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.633 1.402 RESID 37 (K): HA 4.064 4.064 4.282 -0.218 RESID 37 (K): H 7.786 7.786 8.293 -0.507 RESID 38 (K): HA 4.026 4.026 4.150 -0.124 RESID 38 (K): C 179.176 179.176 178.291 0.885 RESID 38 (K): CA 59.781 59.781 58.681 1.100 RESID 38 (K): CB 32.626 32.626 31.892 0.734 RESID 39 (L): N 122.003 122.003 120.356 1.647 RESID 39 (L): HA 4.159 4.159 3.937 0.222 RESID 39 (L): C 178.232 178.232 178.553 -0.321 RESID 39 (L): CA 57.470 57.470 58.939 -1.469 RESID 39 (L): CB 40.343 40.343 41.285 -0.942 RESID 39 (L): H 7.877 7.877 8.168 -0.291 RESID 40 (N): N 118.692 118.692 116.130 2.562 RESID 40 (N): HA 3.997 3.997 4.293 -0.296 RESID 40 (N): C 176.054 176.054 177.280 -1.226 RESID 40 (N): CA 57.622 57.622 56.628 0.994 RESID 40 (N): CB 40.113 40.113 38.328 1.784 RESID 40 (N): H 9.313 9.313 8.165 1.148 RESID 41 (K): N 115.497 115.497 120.385 -4.888 RESID 41 (K): HA 3.928 3.928 3.836 0.092 RESID 41 (K): C 179.133 179.133 179.014 0.119 RESID 41 (K): CA 59.909 59.909 59.842 0.068 RESID 41 (K): CB 32.256 32.256 32.291 -0.035 RESID 41 (K): H 7.230 7.230 7.607 -0.377 RESID 42 (K): N 118.961 118.961 118.825 0.136 RESID 42 (K): HA 4.040 4.040 4.018 0.022 RESID 42 (K): C 180.272 180.272 179.466 0.806 RESID 42 (K): CA 59.988 59.988 59.249 0.739 RESID 42 (K): CB 33.462 33.462 32.185 1.277 RESID 42 (K): H 7.367 7.367 8.118 -0.751 RESID 43 (V): N 122.400 122.400 120.028 2.372 RESID 43 (V): HA 3.303 3.303 4.026 -0.723 RESID 43 (V): CA 67.430 67.430 65.936 1.494 RESID 43 (V): CB 31.374 31.374 31.348 0.026 RESID 43 (V): H 9.215 9.215 8.196 1.019 RESID 44 (L): N 119.626 119.626 121.942 -2.316 RESID 44 (L): HA 3.833 3.833 4.120 -0.287 RESID 44 (L): CA 58.453 58.453 58.142 0.311 RESID 44 (L): CB 41.171 41.171 41.473 -0.302 RESID 44 (L): H 8.471 8.471 8.369 0.102 RESID 45 (K): N 119.761 119.761 118.506 1.255 RESID 45 (K): HA 4.026 4.026 4.060 -0.034 RESID 45 (K): CA 59.919 59.919 59.076 0.843 RESID 45 (K): CB 32.430 32.430 31.532 0.898 RESID 45 (K): H 7.883 7.883 8.272 -0.389 RESID 46 (T): N 116.469 116.469 118.110 -1.641 RESID 46 (T): HA 4.339 4.339 3.849 0.490 RESID 46 (T): C 175.987 175.987 176.257 -0.270 RESID 46 (T): CB 68.013 68.013 68.446 -0.433 RESID 46 (T): H 7.805 7.805 8.079 -0.274 RESID 47 (V): N 121.907 121.907 121.636 0.271 RESID 47 (V): HA 3.232 3.232 3.892 -0.660 RESID 47 (V): CA 67.331 67.331 66.251 1.080 RESID 47 (V): CB 31.438 31.438 31.923 -0.485 RESID 47 (V): H 8.782 8.782 8.347 0.435 RESID 48 (K): N 122.393 122.393 118.997 3.396 RESID 48 (K): HA 4.258 4.258 4.244 0.014 RESID 48 (K): C 179.808 179.808 178.821 0.987 RESID 48 (K): CA 59.999 59.999 59.173 0.826 RESID 48 (K): CB 32.553 32.553 32.215 0.338 RESID 48 (K): H 8.171 8.171 8.003 0.168 RESID 49 (K): N 118.852 118.852 118.007 0.845 RESID 49 (K): HA 3.973 3.973 4.157 -0.184 RESID 49 (K): CA 59.811 59.811 58.688 1.123 RESID 49 (K): CB 33.389 33.389 32.570 0.819 RESID 49 (K): H 7.941 7.941 7.814 0.127 RESID 50 (A): N 122.047 122.047 122.276 -0.229 RESID 50 (A): HA 3.496 3.496 4.094 -0.598 RESID 50 (A): CA 54.709 54.709 54.327 0.382 RESID 50 (A): CB 18.917 18.917 17.827 1.090 RESID 50 (A): H 8.544 8.544 8.146 0.398 RESID 51 (S): N 116.561 116.561 114.069 2.492 RESID 51 (S): HA 4.730 4.730 4.145 0.585 RESID 51 (S): C 178.560 178.560 176.615 1.945 RESID 51 (S): CA 61.680 61.680 62.198 -0.518 RESID 51 (S): CB 62.551 62.551 63.163 -0.612 RESID 51 (S): H 8.551 8.551 8.128 0.423 RESID 52 (K): N 124.890 124.890 121.994 2.896 RESID 52 (K): HA 4.072 4.072 4.174 -0.102 RESID 52 (K): C 177.377 177.377 176.822 0.555 RESID 52 (K): CA 58.931 58.931 57.643 1.288 RESID 52 (K): CB 31.961 31.961 32.342 -0.381 RESID 52 (K): H 7.578 7.578 7.555 0.023 RESID 53 (A): N 118.628 118.628 119.031 -0.403 RESID 53 (A): HA 4.285 4.285 4.359 -0.074 RESID 53 (A): C 175.061 175.061 176.299 -1.238 RESID 53 (A): CA 51.822 51.822 51.252 0.570 RESID 53 (A): CB 19.390 19.390 19.084 0.306 RESID 53 (A): H 7.112 7.112 7.602 -0.490 RESID 54 (K): N 111.984 111.984 116.410 -4.426 RESID 54 (K): HA 4.026 4.026 3.921 0.105 RESID 54 (K): CA 57.222 57.222 57.485 -0.263 RESID 54 (K): CB 28.387 28.387 30.616 -2.229 RESID 54 (K): H 7.653 7.653 7.606 0.047 RESID 55 (N): N 116.088 116.088 116.407 -0.319 RESID 55 (N): HA 5.102 5.102 4.938 0.164 RESID 55 (N): C 172.975 172.975 174.486 -1.511 RESID 55 (N): CA 51.215 51.215 52.858 -1.643 RESID 55 (N): CB 40.316 40.316 39.083 1.233 RESID 55 (N): H 8.118 8.118 7.657 0.461 RESID 56 (V): N 114.959 114.959 118.032 -3.073 RESID 56 (V): HA 4.938 4.938 4.142 0.796 RESID 56 (V): C 175.409 175.409 173.591 1.818 RESID 56 (V): CA 60.901 60.901 61.303 -0.402 RESID 56 (V): CB 35.368 35.368 34.683 0.685 RESID 56 (V): H 7.628 7.628 7.378 0.250 RESID 57 (K): N 126.485 126.485 128.527 -2.042 RESID 57 (K): HA 4.712 4.712 4.743 -0.031 RESID 57 (K): C 175.394 175.394 174.605 0.789 RESID 57 (K): CA 54.485 54.485 53.411 1.073 RESID 57 (K): CB 33.669 33.669 35.655 -1.986 RESID 57 (K): H 8.987 8.987 8.435 0.552 RESID 58 (R): N 122.011 122.011 120.863 1.148 RESID 58 (R): HA 4.837 4.837 5.029 -0.192 RESID 58 (R): C 175.930 175.930 175.948 -0.018 RESID 58 (R): CA 55.872 55.872 55.300 0.572 RESID 58 (R): CB 33.513 33.513 31.791 1.722 RESID 58 (R): H 9.024 9.024 8.565 0.459 RESID 59 (G): N 111.007 111.007 112.298 -1.291 RESID 59 (G): CA 44.790 44.790 45.131 -0.341 RESID 59 (G): H 8.315 8.315 9.104 -0.789 RESID 60 (V): N 119.423 119.423 122.102 -2.679 RESID 60 (V): HA 3.156 3.156 3.373 -0.217 RESID 60 (V): C 176.562 176.562 176.734 -0.172 RESID 60 (V): CA 68.037 68.037 65.567 2.470 RESID 60 (V): CB 32.050 32.050 31.804 0.246 RESID 60 (V): H 8.152 8.152 8.620 -0.468 RESID 61 (K): N 117.316 117.316 118.877 -1.561 RESID 61 (K): HA 3.919 3.919 4.037 -0.118 RESID 61 (K): C 180.130 180.130 178.286 1.844 RESID 61 (K): CA 60.157 60.157 59.569 0.588 RESID 61 (K): CB 32.041 32.041 31.920 0.121 RESID 61 (K): H 8.156 8.156 8.497 -0.341 RESID 62 (E): N 117.535 117.535 118.669 -1.134 RESID 62 (E): HA 3.961 3.961 4.162 -0.201 RESID 62 (E): CA 58.787 58.787 59.155 -0.368 RESID 62 (E): CB 29.843 29.843 29.262 0.581 RESID 62 (E): H 8.531 8.531 7.563 0.968 RESID 63 (V): N 120.589 120.589 117.228 3.361 RESID 63 (V): HA 3.498 3.498 2.520 0.978 RESID 63 (V): CA 68.099 68.099 65.886 2.213 RESID 63 (V): CB 31.376 31.376 31.164 0.212 RESID 63 (V): H 8.255 8.255 7.974 0.281 RESID 64 (V): N 118.570 118.570 120.518 -1.948 RESID 64 (V): HA 3.359 3.359 3.491 -0.132 RESID 64 (V): C 177.549 177.549 177.966 -0.417 RESID 64 (V): CA 67.456 67.456 66.609 0.847 RESID 64 (V): CB 31.233 31.233 31.247 -0.014 RESID 64 (V): H 8.535 8.535 7.957 0.578 RESID 65 (K): N 117.926 117.926 119.995 -2.069 RESID 65 (K): HA 3.875 3.875 3.907 -0.032 RESID 65 (K): CA 59.811 59.811 60.027 -0.216 RESID 65 (K): CB 32.715 32.715 32.304 0.411 RESID 65 (K): H 7.538 7.538 7.894 -0.356 RESID 66 (A): N 120.475 120.475 120.877 -0.402 RESID 66 (A): HA 4.071 4.071 4.213 -0.142 RESID 66 (A): C 179.596 179.596 179.878 -0.282 RESID 66 (A): CA 55.051 55.051 54.581 0.470 RESID 66 (A): CB 18.901 18.901 18.195 0.706 RESID 66 (A): H 7.496 7.496 7.907 -0.411 RESID 67 (L): N 119.357 119.357 120.926 -1.569 RESID 67 (L): HA 3.854 3.854 3.800 0.054 RESID 67 (L): CA 57.859 57.859 57.430 0.429 RESID 67 (L): CB 42.442 42.442 42.055 0.387 RESID 67 (L): H 8.376 8.376 7.889 0.487 RESID 68 (R): N 116.045 116.045 117.300 -1.255 RESID 68 (R): HA 3.802 3.802 4.006 -0.204 RESID 68 (R): CA 59.306 59.306 57.334 1.972 RESID 68 (R): CB 29.759 29.759 29.922 -0.163 RESID 68 (R): H 8.091 8.091 7.912 0.179 RESID 69 (K): N 117.845 117.845 117.084 0.761 RESID 69 (K): HA 4.255 4.255 4.202 0.053 RESID 69 (K): C 176.831 176.831 177.070 -0.239 RESID 69 (K): CA 56.548 56.548 56.345 0.203 RESID 69 (K): CB 32.710 32.710 32.631 0.079 RESID 69 (K): H 7.616 7.616 8.011 -0.395 RESID 70 (G): N 106.783 106.783 107.030 -0.247 RESID 70 (G): CA 45.537 45.537 45.909 -0.372 RESID 70 (G): H 7.739 7.739 7.421 0.318 RESID 71 (E): N 119.424 119.424 117.122 2.302 RESID 71 (E): HA 4.226 4.226 4.529 -0.303 RESID 71 (E): C 175.400 175.400 177.156 -1.756 RESID 71 (E): CA 57.414 57.414 55.743 1.671 RESID 71 (E): CB 29.442 29.442 30.704 -1.262 RESID 71 (E): H 7.698 7.698 8.127 -0.429 RESID 72 (K): N 118.290 118.290 122.861 -4.571 RESID 72 (K): HA 4.903 4.903 4.243 0.660 RESID 72 (K): C 175.809 175.809 176.923 -1.114 RESID 72 (K): CA 53.791 53.791 57.422 -3.631 RESID 72 (K): CB 34.781 34.781 32.790 1.991 RESID 72 (K): H 8.223 8.223 7.949 0.274 RESID 73 (G): N 104.682 104.682 112.460 -7.778 RESID 73 (G): C 171.884 171.884 173.996 -2.112 RESID 73 (G): CA 46.360 46.360 45.359 1.001 RESID 73 (G): H 7.217 7.217 8.454 -1.237 RESID 74 (L): N 125.372 125.372 121.667 3.705 RESID 74 (L): HA 4.994 4.994 4.846 0.148 RESID 74 (L): C 174.380 174.380 176.193 -1.813 RESID 74 (L): CA 54.363 54.363 53.291 1.073 RESID 74 (L): CB 47.028 47.028 43.681 3.347 RESID 74 (L): H 8.945 8.945 8.063 0.882 RESID 75 (V): N 130.967 130.967 125.839 5.128 RESID 75 (V): HA 4.644 4.644 4.239 0.405 RESID 75 (V): C 173.667 173.667 174.790 -1.123 RESID 75 (V): CA 62.273 62.273 61.989 0.284 RESID 75 (V): CB 32.591 32.591 31.779 0.812 RESID 75 (V): H 8.551 8.551 8.635 -0.084 RESID 76 (V): N 127.493 127.493 128.828 -1.335 RESID 76 (V): HA 4.660 4.660 4.202 0.458 RESID 76 (V): C 173.669 173.669 174.912 -1.243 RESID 76 (V): CA 60.899 60.899 61.088 -0.189 RESID 76 (V): CB 33.346 33.346 31.831 1.515 RESID 76 (V): H 8.804 8.804 9.164 -0.360 RESID 77 (I): N 125.646 125.646 127.902 -2.256 RESID 77 (I): HA 4.444 4.444 4.288 0.156 RESID 77 (I): C 174.817 174.817 174.337 0.480 RESID 77 (I): CA 59.700 59.700 58.853 0.847 RESID 77 (I): CB 39.977 39.977 37.849 2.128 RESID 77 (I): H 8.613 8.613 8.358 0.255 RESID 78 (A): N 128.691 128.691 130.464 -1.773 RESID 78 (A): HA 4.459 4.459 5.423 -0.964 RESID 78 (A): C 177.584 177.584 178.153 -0.569 RESID 78 (A): CA 52.372 52.372 50.287 2.085 RESID 78 (A): CB 19.504 19.504 19.888 -0.384 RESID 78 (A): H 8.565 8.565 7.930 0.635 RESID 79 (G): N 103.957 103.957 110.630 -6.673 RESID 79 (G): C 173.252 173.252 173.671 -0.419 RESID 79 (G): CA 45.764 45.764 45.559 0.205 RESID 79 (G): H 9.083 9.083 9.065 0.018 RESID 80 (D): N 118.632 118.632 120.577 -1.945 RESID 80 (D): HA 4.918 4.918 4.900 0.018 RESID 80 (D): CA 52.689 52.689 54.188 -1.499 RESID 80 (D): CB 39.118 39.118 42.346 -3.228 RESID 80 (D): H 8.695 8.695 7.930 0.765 RESID 81 (I): N 117.935 117.935 118.079 -0.144 RESID 81 (I): HA 4.179 4.179 4.434 -0.255 RESID 81 (I): C 172.890 172.890 173.801 -0.911 RESID 81 (I): CA 59.242 59.242 60.543 -1.301 RESID 81 (I): CB 39.253 39.253 41.414 -2.161 RESID 81 (I): H 6.730 6.730 7.413 -0.683 RESID 82 (W): N 123.585 123.585 125.362 -1.777 RESID 82 (W): HA 4.587 4.587 5.244 -0.657 RESID 82 (W): CA 55.386 55.386 54.474 0.912 RESID 82 (W): CB 32.147 32.147 28.671 3.476 RESID 82 (W): H 7.804 7.804 8.319 -0.515 RESID 83 (P): HA 4.248 4.248 4.668 -0.420 RESID 83 (P): CA 62.712 62.712 62.355 0.357 RESID 83 (P): CB 34.011 34.011 32.061 1.950 RESID 84 (A): N 121.827 121.827 120.283 1.544 RESID 84 (A): HA 3.969 3.969 4.298 -0.329 RESID 84 (A): CA 54.183 54.183 52.588 1.595 RESID 84 (A): CB 19.404 19.404 18.547 0.857 RESID 84 (A): H 8.198 8.198 8.532 -0.334 RESID 85 (D): N 114.049 114.049 119.173 -5.124 RESID 85 (D): HA 4.301 4.301 4.295 0.006 RESID 85 (D): C 177.428 177.428 178.030 -0.602 RESID 85 (D): CA 55.777 55.777 57.424 -1.647 RESID 85 (D): CB 40.060 40.060 40.738 -0.678 RESID 85 (D): H 8.008 8.008 8.748 -0.740 RESID 86 (V): N 116.790 116.790 116.454 0.336 RESID 86 (V): HA 3.841 3.841 3.558 0.283 RESID 86 (V): C 176.231 176.231 177.218 -0.987 RESID 86 (V): CA 65.332 65.332 65.639 -0.308 RESID 86 (V): CB 32.123 32.123 31.608 0.515 RESID 86 (V): H 7.542 7.542 7.396 0.146 RESID 87 (I): N 107.529 107.529 120.009 -12.480 RESID 87 (I): HA 4.638 4.638 3.625 1.013 RESID 87 (I): C 178.026 178.026 177.573 0.453 RESID 87 (I): CA 59.806 59.806 64.157 -4.351 RESID 87 (I): CB 40.742 40.742 37.655 3.087 RESID 87 (I): H 7.310 7.310 8.614 -1.304 RESID 88 (S): N 116.004 116.004 114.501 1.503 RESID 88 (S): HA 4.566 4.566 4.378 0.188 RESID 88 (S): CA 61.760 61.760 61.502 0.258 RESID 88 (S): CB 62.391 62.391 63.770 -1.379 RESID 88 (S): H 7.827 7.827 8.204 -0.377 RESID 89 (H): HA 4.572 4.572 4.418 0.154 RESID 89 (H): CA 56.789 56.789 59.122 -2.333 RESID 89 (H): CB 30.527 30.527 30.070 0.457 RESID 90 (I): N 120.579 120.579 121.178 -0.599 RESID 90 (I): HA 3.512 3.512 3.769 -0.257 RESID 90 (I): CA 65.424 65.424 67.085 -1.661 RESID 90 (I): CB 34.176 34.176 35.771 -1.595 RESID 90 (I): H 7.764 7.764 8.104 -0.340 RESID 91 (P): HA 2.942 2.942 4.293 -1.351 RESID 91 (P): C 177.032 177.032 178.917 -1.885 RESID 91 (P): CA 66.842 66.842 65.732 1.110 RESID 91 (P): CB 31.206 31.206 31.225 -0.019 RESID 92 (V): N 114.379 114.379 118.634 -4.255 RESID 92 (V): HA 3.574 3.574 3.687 -0.113 RESID 92 (V): CA 65.900 65.900 66.068 -0.168 RESID 92 (V): CB 31.600 31.600 31.707 -0.107 RESID 92 (V): H 6.497 6.497 7.504 -1.007 RESID 93 (L): N 120.522 120.522 119.510 1.012 RESID 93 (L): HA 4.227 4.227 4.077 0.150 RESID 93 (L): C 180.251 180.251 178.265 1.986 RESID 93 (L): CA 57.838 57.838 58.002 -0.164 RESID 93 (L): CB 43.172 43.172 41.169 2.003 RESID 93 (L): H 7.460 7.460 7.649 -0.189 RESID 94 (C): N 117.195 117.195 118.494 -1.299 RESID 94 (C): HA 3.867 3.867 4.294 -0.427 RESID 94 (C): C 176.362 176.362 176.633 -0.271 RESID 94 (C): CA 65.379 65.379 61.882 3.497 RESID 94 (C): CB 26.344 26.344 27.052 -0.708 RESID 94 (C): H 8.335 8.335 7.991 0.344 RESID 95 (E): N 120.777 120.777 120.399 0.378 RESID 95 (E): HA 4.209 4.209 4.103 0.106 RESID 95 (E): CA 59.760 59.760 58.678 1.083 RESID 95 (E): CB 29.201 29.201 29.594 -0.393 RESID 95 (E): H 8.235 8.235 8.346 -0.111 RESID 96 (D): N 120.910 120.910 118.453 2.457 RESID 96 (D): HA 4.292 4.292 4.500 -0.208 RESID 96 (D): C 177.890 177.890 177.455 0.435 RESID 96 (D): CA 57.235 57.235 55.925 1.310 RESID 96 (D): CB 40.580 40.580 41.557 -0.977 RESID 96 (D): H 8.509 8.509 7.719 0.790 RESID 97 (H): N 115.923 115.923 118.774 -2.851 RESID 97 (H): HA 4.495 4.495 4.622 -0.127 RESID 97 (H): C 173.548 173.548 174.756 -1.208 RESID 97 (H): CA 57.290 57.290 55.998 1.292 RESID 97 (H): CB 29.997 29.997 32.779 -2.782 RESID 97 (H): H 7.635 7.635 8.059 -0.424 RESID 98 (S): N 114.634 114.634 113.534 1.100 RESID 98 (S): HA 4.489 4.489 4.076 0.413 RESID 98 (S): C 173.949 173.949 172.663 1.286 RESID 98 (S): CA 58.842 58.842 59.115 -0.273 RESID 98 (S): CB 61.396 61.396 62.357 -0.961 RESID 98 (S): H 7.888 7.888 7.807 0.081 RESID 99 (V): N 123.090 123.090 123.628 -0.538 RESID 99 (V): HA 4.721 4.721 4.329 0.392 RESID 99 (V): CA 58.978 58.978 58.636 0.342 RESID 99 (V): CB 35.228 35.228 35.047 0.181 RESID 99 (V): H 8.590 8.590 7.965 0.625 RESID 100 (P): HA 4.263 4.263 4.059 0.204 RESID 100 (P): C 173.191 173.191 175.521 -2.330 RESID 100 (P): CA 63.427 63.427 62.528 0.899 RESID 100 (P): CB 31.863 31.863 32.026 -0.163 RESID 101 (Y): N 114.702 114.702 119.519 -4.817 RESID 101 (Y): HA 5.925 5.925 5.486 0.439 RESID 101 (Y): CA 53.501 53.501 55.181 -1.680 RESID 101 (Y): CB 41.793 41.793 41.534 0.259 RESID 101 (Y): H 6.243 6.243 7.269 -1.026 RESID 102 (I): N 111.885 111.885 117.537 -5.652 RESID 102 (I): HA 4.502 4.502 4.446 0.056 RESID 102 (I): C 172.358 172.358 174.300 -1.942 RESID 102 (I): CA 55.442 55.442 60.462 -5.020 RESID 102 (I): CB 43.124 43.124 42.564 0.560 RESID 102 (I): H 7.986 7.986 8.468 -0.482 RESID 103 (F): N 122.274 122.274 127.709 -5.435 RESID 103 (F): HA 5.087 5.087 4.828 0.259 RESID 103 (F): C 176.173 176.173 175.327 0.846 RESID 103 (F): CA 56.103 56.103 57.319 -1.216 RESID 103 (F): CB 39.891 39.891 39.411 0.480 RESID 103 (F): H 8.108 8.108 8.694 -0.586 RESID 104 (I): N 114.613 114.613 121.085 -6.472 RESID 104 (I): HA 4.927 4.927 4.922 0.005 RESID 104 (I): CA 57.831 57.831 58.191 -0.360 RESID 104 (I): CB 38.302 38.302 39.717 -1.415 RESID 104 (I): H 8.843 8.843 8.766 0.077 RESID 105 (P): HA 4.093 4.093 4.757 -0.664 RESID 105 (P): CA 66.439 66.439 63.067 3.372 RESID 105 (P): CB 32.879 32.879 32.940 -0.061 RESID 106 (S): N 106.896 106.896 111.825 -4.929 RESID 106 (S): HA 5.227 5.227 4.581 0.646 RESID 106 (S): CA 55.373 55.373 59.472 -4.099 RESID 106 (S): CB 64.696 64.696 64.508 0.188 RESID 106 (S): H 7.548 7.548 8.112 -0.564 RESID 107 (K): N 119.881 119.881 121.645 -1.764 RESID 107 (K): HA 4.191 4.191 3.877 0.314 RESID 107 (K): CA 58.623 58.623 60.832 -2.209 RESID 107 (K): CB 30.957 30.957 32.296 -1.339 RESID 107 (K): H 8.328 8.328 8.300 0.028 RESID 108 (Q): N 123.720 123.720 117.310 6.410 RESID 108 (Q): HA 4.013 4.013 4.092 -0.079 RESID 108 (Q): CA 58.621 58.621 59.121 -0.500 RESID 108 (Q): CB 28.331 28.331 28.221 0.110 RESID 108 (Q): H 8.543 8.543 8.396 0.147 RESID 109 (D): N 121.068 121.068 119.925 1.143 RESID 109 (D): HA 4.353 4.353 4.345 0.008 RESID 109 (D): CA 56.941 56.941 57.198 -0.257 RESID 109 (D): CB 40.403 40.403 40.296 0.107 RESID 109 (D): H 7.998 7.998 8.540 -0.542 RESID 110 (L): N 120.670 120.670 119.985 0.685 RESID 110 (L): HA 3.967 3.967 4.149 -0.182 RESID 110 (L): C 178.753 178.753 179.174 -0.421 RESID 110 (L): CA 57.080 57.080 57.025 0.055 RESID 110 (L): CB 41.235 41.235 41.933 -0.698 RESID 110 (L): H 7.999 7.999 7.750 0.249 RESID 111 (G): N 105.512 105.512 106.813 -1.301 RESID 111 (G): C 175.517 175.517 176.301 -0.784 RESID 111 (G): CA 46.745 46.745 47.486 -0.741 RESID 111 (G): H 8.012 8.012 8.053 -0.041 RESID 112 (A): N 122.891 122.891 124.746 -1.855 RESID 112 (A): HA 4.180 4.180 4.231 -0.051 RESID 112 (A): CA 53.652 53.652 54.382 -0.730 RESID 112 (A): CB 18.482 18.482 18.562 -0.080 RESID 112 (A): H 7.785 7.785 8.255 -0.470 RESID 113 (A): N 121.205 121.205 119.350 1.855 RESID 113 (A): HA 4.213 4.213 4.070 0.143 RESID 113 (A): CA 53.503 53.503 53.239 0.264 RESID 113 (A): CB 18.897 18.897 19.564 -0.667 RESID 113 (A): H 7.787 7.787 7.754 0.033 RESID 114 (G): N 104.082 104.082 102.192 1.890 RESID 114 (G): CA 44.764 44.764 44.953 -0.188 RESID 114 (G): H 7.756 7.756 7.772 -0.016 RESID 115 (A): HA 4.061 4.061 4.624 -0.563 RESID 115 (A): CA 53.192 53.192 51.574 1.618 RESID 115 (A): CB 19.493 19.493 20.361 -0.868 RESID 116 (T): N 116.258 116.258 113.737 2.521 RESID 116 (T): CA 57.223 57.223 62.496 -5.273 RESID 116 (T): CB 64.784 64.784 67.855 -3.071 RESID 116 (T): H 8.121 8.121 7.875 0.246 RESID 118 (R): N 122.269 122.269 118.915 3.354 RESID 118 (R): H 8.128 8.128 7.757 0.371 RESID 120 (T): N 120.171 120.171 117.193 2.978 RESID 120 (T): C 172.729 172.729 174.018 -1.289 RESID 120 (T): H 8.127 8.127 8.073 0.054 RESID 121 (S): N 115.808 115.808 115.549 0.259 RESID 121 (S): HA 4.280 4.280 4.542 -0.262 RESID 121 (S): CA 59.573 59.573 58.795 0.778 RESID 121 (S): CB 64.384 64.384 63.679 0.705 RESID 121 (S): H 7.045 7.045 8.167 -1.122 RESID 122 (V): N 115.790 115.790 119.678 -3.888 RESID 122 (V): HA 5.203 5.203 4.374 0.829 RESID 122 (V): CA 59.412 59.412 62.057 -2.645 RESID 122 (V): CB 32.729 32.729 31.989 0.740 RESID 122 (V): H 7.082 7.082 7.825 -0.743 RESID 123 (V): N 119.313 119.313 126.351 -7.038 RESID 123 (V): HA 5.097 5.097 5.209 -0.112 RESID 123 (V): C 172.990 172.990 173.730 -0.740 RESID 123 (V): CA 58.925 58.925 59.233 -0.308 RESID 123 (V): CB 35.929 35.929 35.402 0.527 RESID 123 (V): H 8.948 8.948 8.254 0.694 RESID 124 (F): N 122.616 122.616 125.132 -2.516 RESID 124 (F): HA 5.641 5.641 5.613 0.028 RESID 124 (F): C 174.686 174.686 172.896 1.790 RESID 124 (F): CA 52.579 52.579 54.965 -2.386 RESID 124 (F): CB 42.392 42.392 42.628 -0.236 RESID 124 (F): H 9.065 9.065 9.313 -0.248 RESID 125 (I): N 127.599 127.599 120.525 7.074 RESID 125 (I): HA 4.268 4.268 4.370 -0.102 RESID 125 (I): C 173.652 173.652 174.545 -0.893 RESID 125 (I): CA 61.605 61.605 59.708 1.897 RESID 125 (I): CB 39.533 39.533 39.907 -0.374 RESID 125 (I): H 9.498 9.498 9.116 0.382 RESID 126 (V): N 126.693 126.693 128.092 -1.399 RESID 126 (V): HA 4.595 4.595 4.798 -0.203 RESID 126 (V): CA 58.380 58.380 57.945 0.435 RESID 126 (V): CB 32.597 32.597 34.757 -2.160 RESID 126 (V): H 8.169 8.169 8.359 -0.190 RESID 127 (P): HA 4.044 4.044 4.612 -0.568 RESID 127 (P): CA 63.380 63.380 63.214 0.166 RESID 127 (P): CB 31.735 31.735 30.050 1.685 RESID 128 (G): N 108.589 108.589 112.083 -3.494 RESID 128 (G): CA 45.443 45.443 45.825 -0.382 RESID 128 (G): H 8.022 8.022 8.946 -0.924 RESID 129 (S): N 113.115 113.115 114.796 -1.681 RESID 129 (S): H 7.992 7.992 7.944 0.048 RESID 130 (N): N 120.738 120.738 120.575 0.163 RESID 130 (N): C 178.419 178.419 176.382 2.037 RESID 130 (N): CA 57.337 57.337 56.387 0.950 RESID 130 (N): CB 41.958 41.958 38.890 3.068 RESID 130 (N): H 8.313 8.313 8.820 -0.507 RESID 131 (K): N 119.159 119.159 116.534 2.625 RESID 131 (K): HA 4.021 4.021 4.299 -0.278 RESID 131 (K): CA 58.749 58.749 58.469 0.280 RESID 131 (K): CB 29.565 29.565 32.566 -3.001 RESID 131 (K): H 7.881 7.881 8.319 -0.438 RESID 132 (K): N 117.399 117.399 121.277 -3.878 RESID 132 (K): CA 58.413 58.413 58.213 0.200 RESID 132 (K): CB 30.694 30.694 31.723 -1.029 RESID 132 (K): H 7.765 7.765 8.384 -0.619 RESID 133 (K): N 119.160 119.160 118.252 0.908 RESID 133 (K): CA 58.266 58.266 58.531 -0.265 RESID 133 (K): CB 30.981 30.981 32.447 -1.466 RESID 133 (K): H 8.070 8.070 7.583 0.487 RESID 134 (D): N 120.602 120.602 117.074 3.528 RESID 134 (D): CA 55.586 55.586 54.229 1.357 RESID 134 (D): CB 41.898 41.898 41.193 0.705 RESID 134 (D): H 8.255 8.255 7.725 0.530 RESID 135 (G): N 108.785 108.785 107.792 0.993 RESID 135 (G): CA 45.536 45.536 45.597 -0.061 RESID 135 (G): H 8.451 8.451 7.802 0.649 RESID 136 (K): N 120.171 120.171 120.060 0.111 RESID 136 (K): H 8.127 8.127 7.935 0.192 RESID 137 (N): N 118.588 118.588 119.849 -1.261 RESID 137 (N): H 8.481 8.481 8.397 0.084 RESID 138 (K): N 121.739 121.739 118.677 3.062 RESID 138 (K): HA 4.241 4.241 3.836 0.405 RESID 138 (K): CA 56.760 56.760 57.687 -0.927 RESID 138 (K): CB 32.691 32.691 30.033 2.658 RESID 138 (K): H 8.318 8.318 8.684 -0.366 RESID 139 (E): N 120.980 120.980 119.568 1.412 RESID 139 (E): CA 57.235 57.235 59.605 -2.370 RESID 139 (E): CB 29.893 29.893 29.585 0.308 RESID 139 (E): H 8.478 8.478 7.805 0.673 RESID 142 (Y): N 119.214 119.214 122.270 -3.056 RESID 142 (Y): HA 5.023 5.023 3.785 1.238 RESID 142 (Y): C 175.419 175.419 176.929 -1.510 RESID 142 (Y): CA 57.200 57.200 61.650 -4.449 RESID 142 (Y): CB 39.165 39.165 38.127 1.038 RESID 142 (Y): H 7.992 7.992 8.460 -0.468 RESID 143 (K): N 123.500 123.500 118.482 5.018 RESID 143 (K): HA 3.628 3.628 3.601 0.027 RESID 143 (K): CA 59.619 59.619 59.203 0.416 RESID 143 (K): CB 31.869 31.869 32.188 -0.319 RESID 143 (K): H 7.377 7.377 7.931 -0.554 RESID 144 (E): N 118.669 118.669 119.616 -0.947 RESID 144 (E): HA 4.735 4.735 3.994 0.741 RESID 144 (E): CA 59.865 59.865 59.567 0.298 RESID 144 (E): CB 29.004 29.004 29.242 -0.238 RESID 144 (E): H 8.583 8.583 8.126 0.457 RESID 145 (S): N 116.081 116.081 115.157 0.924 RESID 145 (S): HA 4.448 4.448 4.269 0.179 RESID 145 (S): CB 64.178 64.178 63.062 1.117 RESID 145 (S): H 8.117 8.117 7.981 0.136 RESID 146 (F): N 122.134 122.134 122.522 -0.388 RESID 146 (F): HA 4.022 4.022 4.193 -0.171 RESID 146 (F): C 175.751 175.751 177.513 -1.762 RESID 146 (F): CA 62.159 62.159 59.565 2.594 RESID 146 (F): CB 39.533 39.533 37.589 1.944 RESID 146 (F): H 8.553 8.553 8.247 0.306 RESID 147 (N): N 117.856 117.856 117.688 0.168 RESID 147 (N): HA 4.269 4.269 4.290 -0.021 RESID 147 (N): CA 55.881 55.881 56.792 -0.911 RESID 147 (N): CB 37.663 37.663 38.395 -0.732 RESID 147 (N): H 8.809 8.809 8.520 0.289 RESID 148 (E): N 119.708 119.708 120.507 -0.799 RESID 148 (E): HA 4.021 4.021 4.039 -0.018 RESID 148 (E): CA 59.385 59.385 59.518 -0.133 RESID 148 (E): CB 29.784 29.784 29.738 0.046 RESID 148 (E): H 7.778 7.778 7.854 -0.076 RESID 149 (V): N 119.680 119.680 119.345 0.335 RESID 149 (V): HA 3.556 3.556 3.718 -0.162 RESID 149 (V): CA 66.625 66.625 66.785 -0.160 RESID 149 (V): CB 31.368 31.368 31.723 -0.355 RESID 149 (V): H 8.023 8.023 8.206 -0.183 RESID 150 (V): N 119.684 119.684 116.515 3.169 RESID 150 (V): HA 3.163 3.163 3.646 -0.483 RESID 150 (V): C 177.270 177.270 178.148 -0.878 RESID 150 (V): CA 67.984 67.984 66.067 1.917 RESID 150 (V): CB 30.848 30.848 31.314 -0.466 RESID 150 (V): H 8.480 8.480 8.548 -0.068 RESID 151 (K): N 118.648 118.648 120.185 -1.537 RESID 151 (K): HA 4.027 4.027 4.030 -0.003 RESID 151 (K): CA 59.691 59.691 59.090 0.601 RESID 151 (K): CB 32.346 32.346 31.758 0.588 RESID 151 (K): H 7.584 7.584 7.799 -0.215 RESID 152 (E): N 120.177 120.177 119.803 0.374 RESID 152 (E): HA 4.046 4.046 4.009 0.037 RESID 152 (E): CA 59.932 59.932 59.572 0.360 RESID 152 (E): CB 29.663 29.663 29.538 0.125 RESID 152 (E): H 7.528 7.528 7.878 -0.350 RESID 153 (V): N 120.413 120.413 120.029 0.384 RESID 153 (V): HA 3.421 3.421 3.824 -0.403 RESID 153 (V): CA 67.196 67.196 65.697 1.499 RESID 153 (V): CB 31.600 31.600 32.144 -0.544 RESID 153 (V): H 8.665 8.665 8.171 0.494 RESID 154 (Q): N 118.232 118.232 119.138 -0.906 RESID 154 (Q): HA 3.982 3.982 4.079 -0.097 RESID 154 (Q): CA 59.651 59.651 58.021 1.630 RESID 154 (Q): CB 28.478 28.478 28.856 -0.378 RESID 154 (Q): H 8.950 8.950 7.915 1.035 RESID 155 (A): N 120.568 120.568 122.116 -1.548 RESID 155 (A): HA 4.223 4.223 4.232 -0.009 RESID 155 (A): CA 55.071 55.071 52.863 2.208 RESID 155 (A): CB 17.952 17.952 19.503 -1.551 RESID 155 (A): H 7.486 7.486 7.887 -0.401 N HA C CA CB H RESID 38 (K): ----- -0.124 0.885 1.100 0.734 ----- RESID 39 (L): 1.647 0.222 -0.321 -1.469 -0.942 -0.291 RESID 40 (N): 2.562 -0.296 -1.226 0.994 1.784 1.148 RESID 41 (K): -4.888 0.092 0.119 0.068 -0.035 -0.377 RESID 42 (K): 0.136 0.022 0.806 0.739 1.277 -0.751 RESID 43 (V): 2.372 -0.723 ----- 1.494 0.026 1.019 RESID 44 (L): -2.316 -0.287 ----- 0.311 -0.302 0.102 RESID 45 (K): 1.255 -0.034 ----- 0.843 0.898 -0.389 RESID 46 (T): -1.641 0.490 -0.270 ----- -0.433 -0.274 RESID 47 (V): 0.271 -0.660 ----- 1.080 -0.485 0.435 RESID 48 (K): 3.396 0.014 0.987 0.826 0.338 0.168 RESID 49 (K): 0.845 -0.184 ----- 1.123 0.819 0.127 RESID 50 (A): -0.229 -0.598 ----- 0.382 1.090 0.398 RESID 51 (S): 2.492 0.585 1.945 -0.518 -0.612 0.423 RESID 52 (K): 2.896 -0.102 0.555 1.288 -0.381 0.023 RESID 53 (A): -0.403 -0.074 -1.238 0.570 0.306 -0.490 RESID 54 (K): -4.426 0.105 ----- -0.263 -2.229 0.047 RESID 55 (N): -0.319 0.164 -1.511 -1.643 1.233 0.461 RESID 56 (V): -3.073 0.796 1.818 -0.402 0.685 0.250 RESID 57 (K): -2.042 -0.031 0.789 1.073 -1.986 0.552 RESID 58 (R): 1.148 -0.192 -0.018 0.572 1.722 0.459 RESID 59 (G): -1.291 ----- ----- -0.341 ----- -0.789 RESID 60 (V): -2.679 -0.217 -0.172 2.470 0.246 -0.468 RESID 61 (K): -1.561 -0.118 1.844 0.588 0.121 -0.341 RESID 62 (E): -1.134 -0.201 ----- -0.368 0.581 0.968 RESID 63 (V): 3.361 0.978 ----- 2.213 0.212 0.281 RESID 64 (V): -1.948 -0.132 -0.417 0.847 -0.014 0.578 RESID 65 (K): -2.069 -0.032 ----- -0.216 0.411 -0.356 RESID 66 (A): -0.402 -0.142 -0.282 0.470 0.706 -0.411 RESID 67 (L): -1.569 0.054 ----- 0.429 0.387 0.487 RESID 68 (R): -1.255 -0.204 ----- 1.972 -0.163 0.179 RESID 69 (K): 0.761 0.053 -0.239 0.203 0.079 -0.395 RESID 70 (G): -0.247 ----- ----- -0.372 ----- 0.318 RESID 71 (E): 2.302 -0.303 -1.756 1.671 -1.262 -0.429 RESID 72 (K): -4.571 0.660 -1.114 -3.631 1.991 0.274 RESID 73 (G): -7.778 ----- -2.112 1.001 ----- -1.237 RESID 74 (L): 3.705 0.148 -1.813 1.073 3.347 0.882 RESID 75 (V): 5.128 0.405 -1.123 0.284 0.812 -0.084 RESID 76 (V): -1.335 0.458 -1.243 -0.189 1.515 -0.360 RESID 77 (I): -2.256 0.156 0.480 0.847 2.128 0.255 RESID 78 (A): -1.773 -0.964 -0.569 2.085 -0.384 0.635 RESID 79 (G): -6.673 ----- -0.419 0.205 ----- 0.018 RESID 80 (D): -1.945 0.018 ----- -1.499 -3.228 0.765 RESID 81 (I): -0.144 -0.255 -0.911 -1.301 -2.161 -0.683 RESID 82 (W): -1.777 -0.657 ----- 0.912 3.476 -0.515 RESID 83 (P): ----- -0.420 ----- 0.357 1.950 ----- RESID 84 (A): 1.544 -0.329 ----- 1.595 0.857 -0.334 RESID 85 (D): -5.124 0.006 -0.602 -1.647 -0.678 -0.740 RESID 86 (V): 0.336 0.283 -0.987 -0.308 0.515 0.146 RESID 87 (I): -12.480 1.013 0.453 -4.351 3.087 -1.304 RESID 88 (S): 1.503 0.188 ----- 0.258 -1.379 -0.377 RESID 89 (H): ----- 0.154 ----- -2.333 0.457 ----- RESID 90 (I): -0.599 -0.257 ----- -1.661 -1.595 -0.340 RESID 91 (P): ----- -1.351 -1.885 1.110 -0.019 ----- RESID 92 (V): -4.255 -0.113 ----- -0.168 -0.107 -1.007 RESID 93 (L): 1.012 0.150 1.986 -0.164 2.003 -0.189 RESID 94 (C): -1.299 -0.427 -0.271 3.497 -0.708 0.344 RESID 95 (E): 0.378 0.106 ----- 1.083 -0.393 -0.111 RESID 96 (D): 2.457 -0.208 0.435 1.310 -0.977 0.790 RESID 97 (H): -2.851 -0.127 -1.208 1.292 -2.782 -0.424 RESID 98 (S): 1.100 0.413 1.286 -0.273 -0.961 0.081 RESID 99 (V): -0.538 0.392 ----- 0.342 0.181 0.625 RESID 100 (P): ----- 0.204 -2.330 0.899 -0.163 ----- RESID 101 (Y): -4.817 0.439 ----- -1.680 0.259 -1.026 RESID 102 (I): -5.652 0.056 -1.942 -5.020 0.560 -0.482 RESID 103 (F): -5.435 0.259 0.846 -1.216 0.480 -0.586 RESID 104 (I): -6.472 0.005 ----- -0.360 -1.415 0.077 RESID 105 (P): ----- -0.664 ----- 3.372 -0.061 ----- RESID 106 (S): -4.929 0.646 ----- -4.099 0.188 -0.564 RESID 107 (K): -1.764 0.314 ----- -2.209 -1.339 0.028 RESID 108 (Q): 6.410 -0.079 ----- -0.500 0.110 0.147 RESID 109 (D): 1.143 0.008 ----- -0.257 0.107 -0.542 RESID 110 (L): 0.685 -0.182 -0.421 0.055 -0.698 0.249 RESID 111 (G): -1.301 ----- -0.784 -0.741 ----- -0.041 RESID 112 (A): -1.855 -0.051 ----- -0.730 -0.080 -0.470 RESID 113 (A): 1.855 0.143 ----- 0.264 -0.667 0.033 RESID 114 (G): 1.890 ----- ----- -0.188 ----- -0.016 RESID 115 (A): ----- -0.563 ----- 1.618 -0.868 ----- RESID 116 (T): 2.521 ----- ----- -5.273 -3.071 0.246 RESID 118 (R): 3.354 ----- ----- ----- ----- 0.371 RESID 120 (T): 2.978 ----- -1.289 ----- ----- 0.054 RESID 121 (S): 0.259 -0.262 ----- 0.778 0.705 -1.122 RESID 122 (V): -3.888 0.829 ----- -2.645 0.740 -0.743 RESID 123 (V): -7.038 -0.112 -0.740 -0.308 0.527 0.694 RESID 124 (F): -2.516 0.028 1.790 -2.386 -0.236 -0.248 RESID 125 (I): 7.074 -0.102 -0.893 1.897 -0.374 0.382 RESID 126 (V): -1.399 -0.203 ----- 0.435 -2.160 -0.190 RESID 127 (P): ----- -0.568 ----- 0.166 1.685 ----- RESID 128 (G): -3.494 ----- ----- -0.382 ----- -0.924 RESID 129 (S): -1.681 ----- ----- ----- ----- 0.048 RESID 130 (N): 0.163 ----- 2.037 0.950 3.068 -0.507 RESID 131 (K): 2.625 -0.278 ----- 0.280 -3.001 -0.438 RESID 132 (K): -3.878 ----- ----- 0.200 -1.029 -0.619 RESID 133 (K): 0.908 ----- ----- -0.265 -1.466 0.487 RESID 134 (D): 3.528 ----- ----- 1.357 0.705 0.530 RESID 135 (G): 0.993 ----- ----- -0.061 ----- 0.649 RESID 136 (K): 0.111 ----- ----- ----- ----- 0.192 RESID 137 (N): -1.261 ----- ----- ----- ----- 0.084 RESID 138 (K): 3.062 0.405 ----- -0.927 2.658 -0.366 RESID 139 (E): 1.412 ----- ----- -2.370 0.308 0.673 RESID 142 (Y): -3.056 1.238 -1.510 -4.449 1.038 -0.468 RESID 143 (K): 5.018 0.027 ----- 0.416 -0.319 -0.554 RESID 144 (E): -0.947 0.741 ----- 0.298 -0.238 0.457 RESID 145 (S): 0.924 0.179 ----- ----- 1.117 0.136 RESID 146 (F): -0.388 -0.171 -1.762 2.594 1.944 0.306 RESID 147 (N): 0.168 -0.021 ----- -0.911 -0.732 0.289 RESID 148 (E): -0.799 -0.018 ----- -0.133 0.046 -0.076 RESID 149 (V): 0.335 -0.162 ----- -0.160 -0.355 -0.183 RESID 150 (V): 3.169 -0.483 -0.878 1.917 -0.466 -0.068 RESID 151 (K): -1.537 -0.003 ----- 0.601 0.588 -0.215 RESID 152 (E): 0.374 0.037 ----- 0.360 0.125 -0.350 RESID 153 (V): 0.384 -0.403 ----- 1.499 -0.544 0.494 RESID 154 (Q): -0.906 -0.097 ----- 1.630 -0.378 1.035 RESID 155 (A): -1.548 -0.009 ----- 2.208 -1.551 -0.401 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 107 Average Difference: 0.562 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 112 Average Difference: -0.014 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 51 Average Difference: 0.298 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.611 ppm Count: 107 Average Difference: -0.037 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 101 Average Difference: -0.074 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 107 Average Difference: 0.040 +/- 0.522 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 121.713 2.322 RESID 37 (K): HA 4.064 4.064 4.292 -0.228 RESID 37 (K): H 7.786 7.786 8.396 -0.610 RESID 38 (K): HA 4.026 4.026 4.136 -0.110 RESID 38 (K): C 179.176 179.176 178.267 0.909 RESID 38 (K): CA 59.781 59.781 58.617 1.164 RESID 38 (K): CB 32.626 32.626 31.714 0.912 RESID 39 (L): N 122.003 122.003 119.841 2.162 RESID 39 (L): HA 4.159 4.159 3.880 0.279 RESID 39 (L): C 178.232 178.232 178.912 -0.680 RESID 39 (L): CA 57.470 57.470 57.956 -0.486 RESID 39 (L): CB 40.343 40.343 41.215 -0.872 RESID 39 (L): H 7.877 7.877 7.992 -0.115 RESID 40 (N): N 118.692 118.692 116.508 2.184 RESID 40 (N): HA 3.997 3.997 4.272 -0.275 RESID 40 (N): C 176.054 176.054 177.359 -1.305 RESID 40 (N): CA 57.622 57.622 56.577 1.045 RESID 40 (N): CB 40.113 40.113 38.271 1.842 RESID 40 (N): H 9.313 9.313 7.904 1.409 RESID 41 (K): N 115.497 115.497 119.600 -4.103 RESID 41 (K): HA 3.928 3.928 3.916 0.012 RESID 41 (K): C 179.133 179.133 179.003 0.130 RESID 41 (K): CA 59.909 59.909 59.232 0.677 RESID 41 (K): CB 32.256 32.256 31.940 0.316 RESID 41 (K): H 7.230 7.230 7.617 -0.387 RESID 42 (K): N 118.961 118.961 119.625 -0.664 RESID 42 (K): HA 4.040 4.040 4.015 0.025 RESID 42 (K): C 180.272 180.272 179.341 0.931 RESID 42 (K): CA 59.988 59.988 59.525 0.463 RESID 42 (K): CB 33.462 33.462 32.396 1.066 RESID 42 (K): H 7.367 7.367 7.994 -0.627 RESID 43 (V): N 122.400 122.400 120.423 1.977 RESID 43 (V): HA 3.303 3.303 3.871 -0.568 RESID 43 (V): CA 67.430 67.430 66.834 0.596 RESID 43 (V): CB 31.374 31.374 31.728 -0.354 RESID 43 (V): H 9.215 9.215 8.107 1.108 RESID 44 (L): N 119.626 119.626 121.113 -1.487 RESID 44 (L): HA 3.833 3.833 4.046 -0.213 RESID 44 (L): CA 58.453 58.453 58.187 0.266 RESID 44 (L): CB 41.171 41.171 40.913 0.258 RESID 44 (L): H 8.471 8.471 8.298 0.173 RESID 45 (K): N 119.761 119.761 118.743 1.018 RESID 45 (K): HA 4.026 4.026 4.055 -0.029 RESID 45 (K): CA 59.919 59.919 59.039 0.880 RESID 45 (K): CB 32.430 32.430 31.610 0.820 RESID 45 (K): H 7.883 7.883 8.248 -0.365 RESID 46 (T): N 116.469 116.469 117.424 -0.955 RESID 46 (T): HA 4.339 4.339 3.908 0.431 RESID 46 (T): C 175.987 175.987 176.328 -0.341 RESID 46 (T): CB 68.013 68.013 68.151 -0.138 RESID 46 (T): H 7.805 7.805 8.199 -0.394 RESID 47 (V): N 121.907 121.907 121.475 0.432 RESID 47 (V): HA 3.232 3.232 3.854 -0.622 RESID 47 (V): CA 67.331 67.331 65.674 1.657 RESID 47 (V): CB 31.438 31.438 31.549 -0.111 RESID 47 (V): H 8.782 8.782 8.286 0.496 RESID 48 (K): N 122.393 122.393 118.918 3.475 RESID 48 (K): HA 4.258 4.258 4.072 0.186 RESID 48 (K): C 179.808 179.808 179.108 0.700 RESID 48 (K): CA 59.999 59.999 59.373 0.626 RESID 48 (K): CB 32.553 32.553 32.064 0.489 RESID 48 (K): H 8.171 8.171 8.053 0.118 RESID 49 (K): N 118.852 118.852 118.840 0.012 RESID 49 (K): HA 3.973 3.973 4.169 -0.196 RESID 49 (K): CA 59.811 59.811 58.672 1.139 RESID 49 (K): CB 33.389 33.389 32.725 0.664 RESID 49 (K): H 7.941 7.941 7.841 0.100 RESID 50 (A): N 122.047 122.047 122.107 -0.060 RESID 50 (A): HA 3.496 3.496 4.118 -0.622 RESID 50 (A): CA 54.709 54.709 54.378 0.331 RESID 50 (A): CB 18.917 18.917 18.084 0.833 RESID 50 (A): H 8.544 8.544 8.050 0.494 RESID 51 (S): N 116.561 116.561 114.505 2.056 RESID 51 (S): HA 4.730 4.730 4.126 0.604 RESID 51 (S): C 178.560 178.560 176.992 1.568 RESID 51 (S): CA 61.680 61.680 62.150 -0.470 RESID 51 (S): CB 62.551 62.551 62.941 -0.390 RESID 51 (S): H 8.551 8.551 8.249 0.302 RESID 52 (K): N 124.890 124.890 120.495 4.395 RESID 52 (K): HA 4.072 4.072 4.116 -0.044 RESID 52 (K): C 177.377 177.377 177.111 0.266 RESID 52 (K): CA 58.931 58.931 58.234 0.697 RESID 52 (K): CB 31.961 31.961 32.119 -0.158 RESID 52 (K): H 7.578 7.578 7.735 -0.157 RESID 53 (A): N 118.628 118.628 118.951 -0.323 RESID 53 (A): HA 4.285 4.285 4.389 -0.104 RESID 53 (A): C 175.061 175.061 176.540 -1.479 RESID 53 (A): CA 51.822 51.822 51.082 0.740 RESID 53 (A): CB 19.390 19.390 19.201 0.189 RESID 53 (A): H 7.112 7.112 7.468 -0.356 RESID 54 (K): N 111.984 111.984 116.376 -4.392 RESID 54 (K): HA 4.026 4.026 3.933 0.093 RESID 54 (K): CA 57.222 57.222 57.170 0.052 RESID 54 (K): CB 28.387 28.387 30.401 -2.014 RESID 54 (K): H 7.653 7.653 8.045 -0.392 RESID 55 (N): N 116.088 116.088 114.581 1.507 RESID 55 (N): HA 5.102 5.102 4.854 0.248 RESID 55 (N): C 172.975 172.975 174.544 -1.569 RESID 55 (N): CA 51.215 51.215 52.766 -1.551 RESID 55 (N): CB 40.316 40.316 39.113 1.203 RESID 55 (N): H 8.118 8.118 7.708 0.410 RESID 56 (V): N 114.959 114.959 117.585 -2.626 RESID 56 (V): HA 4.938 4.938 4.081 0.857 RESID 56 (V): C 175.409 175.409 173.690 1.719 RESID 56 (V): CA 60.901 60.901 60.180 0.721 RESID 56 (V): CB 35.368 35.368 34.212 1.156 RESID 56 (V): H 7.628 7.628 7.489 0.139 RESID 57 (K): N 126.485 126.485 126.521 -0.036 RESID 57 (K): HA 4.712 4.712 4.710 0.002 RESID 57 (K): C 175.394 175.394 174.449 0.945 RESID 57 (K): CA 54.485 54.485 54.100 0.385 RESID 57 (K): CB 33.669 33.669 36.682 -3.013 RESID 57 (K): H 8.987 8.987 8.562 0.425 RESID 58 (R): N 122.011 122.011 122.005 0.006 RESID 58 (R): HA 4.837 4.837 4.809 0.028 RESID 58 (R): C 175.930 175.930 175.599 0.331 RESID 58 (R): CA 55.872 55.872 54.998 0.874 RESID 58 (R): CB 33.513 33.513 32.509 1.004 RESID 58 (R): H 9.024 9.024 8.683 0.341 RESID 59 (G): N 111.007 111.007 111.241 -0.234 RESID 59 (G): CA 44.790 44.790 44.504 0.286 RESID 59 (G): H 8.315 8.315 8.813 -0.498 RESID 60 (V): N 119.423 119.423 122.524 -3.101 RESID 60 (V): HA 3.156 3.156 3.470 -0.314 RESID 60 (V): C 176.562 176.562 176.843 -0.281 RESID 60 (V): CA 68.037 68.037 65.511 2.526 RESID 60 (V): CB 32.050 32.050 31.984 0.066 RESID 60 (V): H 8.152 8.152 8.748 -0.596 RESID 61 (K): N 117.316 117.316 118.447 -1.131 RESID 61 (K): HA 3.919 3.919 4.047 -0.128 RESID 61 (K): C 180.130 180.130 178.599 1.531 RESID 61 (K): CA 60.157 60.157 59.681 0.476 RESID 61 (K): CB 32.041 32.041 31.965 0.076 RESID 61 (K): H 8.156 8.156 8.578 -0.422 RESID 62 (E): N 117.535 117.535 119.153 -1.618 RESID 62 (E): HA 3.961 3.961 4.204 -0.243 RESID 62 (E): CA 58.787 58.787 59.053 -0.266 RESID 62 (E): CB 29.843 29.843 29.201 0.642 RESID 62 (E): H 8.531 8.531 7.529 1.002 RESID 63 (V): N 120.589 120.589 117.974 2.615 RESID 63 (V): HA 3.498 3.498 2.642 0.856 RESID 63 (V): CA 68.099 68.099 65.350 2.749 RESID 63 (V): CB 31.376 31.376 30.243 1.133 RESID 63 (V): H 8.255 8.255 7.984 0.271 RESID 64 (V): N 118.570 118.570 120.464 -1.894 RESID 64 (V): HA 3.359 3.359 3.446 -0.087 RESID 64 (V): C 177.549 177.549 177.842 -0.293 RESID 64 (V): CA 67.456 67.456 66.827 0.629 RESID 64 (V): CB 31.233 31.233 31.116 0.117 RESID 64 (V): H 8.535 8.535 7.983 0.552 RESID 65 (K): N 117.926 117.926 120.124 -2.198 RESID 65 (K): HA 3.875 3.875 3.862 0.013 RESID 65 (K): CA 59.811 59.811 59.976 -0.165 RESID 65 (K): CB 32.715 32.715 32.249 0.466 RESID 65 (K): H 7.538 7.538 7.768 -0.230 RESID 66 (A): N 120.475 120.475 120.956 -0.481 RESID 66 (A): HA 4.071 4.071 4.199 -0.128 RESID 66 (A): C 179.596 179.596 179.429 0.167 RESID 66 (A): CA 55.051 55.051 54.712 0.339 RESID 66 (A): CB 18.901 18.901 18.256 0.645 RESID 66 (A): H 7.496 7.496 7.810 -0.314 RESID 67 (L): N 119.357 119.357 120.029 -0.672 RESID 67 (L): HA 3.854 3.854 3.786 0.068 RESID 67 (L): CA 57.859 57.859 57.584 0.275 RESID 67 (L): CB 42.442 42.442 41.867 0.575 RESID 67 (L): H 8.376 8.376 7.771 0.605 RESID 68 (R): N 116.045 116.045 116.968 -0.923 RESID 68 (R): HA 3.802 3.802 3.978 -0.176 RESID 68 (R): CA 59.306 59.306 58.136 1.170 RESID 68 (R): CB 29.759 29.759 30.501 -0.742 RESID 68 (R): H 8.091 8.091 7.864 0.227 RESID 69 (K): N 117.845 117.845 117.509 0.336 RESID 69 (K): HA 4.255 4.255 4.163 0.092 RESID 69 (K): C 176.831 176.831 177.895 -1.064 RESID 69 (K): CA 56.548 56.548 57.815 -1.267 RESID 69 (K): CB 32.710 32.710 33.160 -0.450 RESID 69 (K): H 7.616 7.616 7.936 -0.320 RESID 70 (G): N 106.783 106.783 105.070 1.713 RESID 70 (G): CA 45.537 45.537 45.303 0.234 RESID 70 (G): H 7.739 7.739 8.506 -0.767 RESID 71 (E): N 119.424 119.424 119.713 -0.289 RESID 71 (E): HA 4.226 4.226 4.368 -0.142 RESID 71 (E): C 175.400 175.400 177.005 -1.605 RESID 71 (E): CA 57.414 57.414 55.584 1.830 RESID 71 (E): CB 29.442 29.442 28.692 0.750 RESID 71 (E): H 7.698 7.698 8.808 -1.110 RESID 72 (K): N 118.290 118.290 120.814 -2.524 RESID 72 (K): HA 4.903 4.903 4.323 0.580 RESID 72 (K): C 175.809 175.809 176.703 -0.894 RESID 72 (K): CA 53.791 53.791 57.075 -3.284 RESID 72 (K): CB 34.781 34.781 31.976 2.805 RESID 72 (K): H 8.223 8.223 7.416 0.807 RESID 73 (G): N 104.682 104.682 109.483 -4.801 RESID 73 (G): C 171.884 171.884 173.700 -1.816 RESID 73 (G): CA 46.360 46.360 45.010 1.350 RESID 73 (G): H 7.217 7.217 8.301 -1.084 RESID 74 (L): N 125.372 125.372 122.242 3.130 RESID 74 (L): HA 4.994 4.994 4.749 0.245 RESID 74 (L): C 174.380 174.380 175.940 -1.560 RESID 74 (L): CA 54.363 54.363 53.325 1.038 RESID 74 (L): CB 47.028 47.028 44.252 2.776 RESID 74 (L): H 8.945 8.945 8.158 0.787 RESID 75 (V): N 130.967 130.967 124.011 6.956 RESID 75 (V): HA 4.644 4.644 4.295 0.349 RESID 75 (V): C 173.667 173.667 175.252 -1.585 RESID 75 (V): CA 62.273 62.273 62.825 -0.552 RESID 75 (V): CB 32.591 32.591 32.826 -0.235 RESID 75 (V): H 8.551 8.551 8.570 -0.019 RESID 76 (V): N 127.493 127.493 127.144 0.349 RESID 76 (V): HA 4.660 4.660 4.419 0.241 RESID 76 (V): C 173.669 173.669 174.769 -1.100 RESID 76 (V): CA 60.899 60.899 61.564 -0.665 RESID 76 (V): CB 33.346 33.346 33.982 -0.636 RESID 76 (V): H 8.804 8.804 9.179 -0.375 RESID 77 (I): N 125.646 125.646 126.994 -1.348 RESID 77 (I): HA 4.444 4.444 4.513 -0.069 RESID 77 (I): C 174.817 174.817 174.494 0.323 RESID 77 (I): CA 59.700 59.700 58.404 1.296 RESID 77 (I): CB 39.977 39.977 39.744 0.233 RESID 77 (I): H 8.613 8.613 8.629 -0.016 RESID 78 (A): N 128.691 128.691 129.803 -1.112 RESID 78 (A): HA 4.459 4.459 5.326 -0.867 RESID 78 (A): C 177.584 177.584 178.457 -0.873 RESID 78 (A): CA 52.372 52.372 50.170 2.202 RESID 78 (A): CB 19.504 19.504 19.639 -0.135 RESID 78 (A): H 8.565 8.565 8.063 0.502 RESID 79 (G): N 103.957 103.957 109.835 -5.878 RESID 79 (G): C 173.252 173.252 174.282 -1.030 RESID 79 (G): CA 45.764 45.764 46.082 -0.318 RESID 79 (G): H 9.083 9.083 8.944 0.139 RESID 80 (D): N 118.632 118.632 121.060 -2.428 RESID 80 (D): HA 4.918 4.918 4.737 0.181 RESID 80 (D): CA 52.689 52.689 53.583 -0.894 RESID 80 (D): CB 39.118 39.118 40.716 -1.598 RESID 80 (D): H 8.695 8.695 8.115 0.580 RESID 81 (I): N 117.935 117.935 118.722 -0.787 RESID 81 (I): HA 4.179 4.179 3.898 0.281 RESID 81 (I): C 172.890 172.890 173.949 -1.059 RESID 81 (I): CA 59.242 59.242 59.916 -0.674 RESID 81 (I): CB 39.253 39.253 41.603 -2.350 RESID 81 (I): H 6.730 6.730 7.215 -0.485 RESID 82 (W): N 123.585 123.585 124.590 -1.005 RESID 82 (W): HA 4.587 4.587 5.247 -0.660 RESID 82 (W): CA 55.386 55.386 53.848 1.538 RESID 82 (W): CB 32.147 32.147 28.654 3.493 RESID 82 (W): H 7.804 7.804 7.592 0.212 RESID 83 (P): HA 4.248 4.248 4.654 -0.406 RESID 83 (P): CA 62.712 62.712 62.134 0.578 RESID 83 (P): CB 34.011 34.011 32.720 1.291 RESID 84 (A): N 121.827 121.827 119.909 1.918 RESID 84 (A): HA 3.969 3.969 4.270 -0.301 RESID 84 (A): CA 54.183 54.183 52.999 1.183 RESID 84 (A): CB 19.404 19.404 18.583 0.821 RESID 84 (A): H 8.198 8.198 8.500 -0.302 RESID 85 (D): N 114.049 114.049 119.842 -5.793 RESID 85 (D): HA 4.301 4.301 4.391 -0.090 RESID 85 (D): C 177.428 177.428 178.113 -0.685 RESID 85 (D): CA 55.777 55.777 57.368 -1.591 RESID 85 (D): CB 40.060 40.060 40.597 -0.537 RESID 85 (D): H 8.008 8.008 8.611 -0.603 RESID 86 (V): N 116.790 116.790 117.047 -0.257 RESID 86 (V): HA 3.841 3.841 3.668 0.173 RESID 86 (V): C 176.231 176.231 177.361 -1.130 RESID 86 (V): CA 65.332 65.332 65.273 0.059 RESID 86 (V): CB 32.123 32.123 30.737 1.386 RESID 86 (V): H 7.542 7.542 7.379 0.163 RESID 87 (I): N 107.529 107.529 119.621 -12.092 RESID 87 (I): HA 4.638 4.638 3.651 0.987 RESID 87 (I): C 178.026 178.026 178.076 -0.050 RESID 87 (I): CA 59.806 59.806 64.541 -4.735 RESID 87 (I): CB 40.742 40.742 37.350 3.392 RESID 87 (I): H 7.310 7.310 8.057 -0.747 RESID 88 (S): N 116.004 116.004 114.366 1.638 RESID 88 (S): HA 4.566 4.566 4.330 0.236 RESID 88 (S): CA 61.760 61.760 60.027 1.733 RESID 88 (S): CB 62.391 62.391 63.367 -0.976 RESID 88 (S): H 7.827 7.827 7.975 -0.148 RESID 89 (H): HA 4.572 4.572 4.348 0.224 RESID 89 (H): CA 56.789 56.789 59.511 -2.722 RESID 89 (H): CB 30.527 30.527 29.712 0.815 RESID 90 (I): N 120.579 120.579 120.215 0.364 RESID 90 (I): HA 3.512 3.512 3.720 -0.208 RESID 90 (I): CA 65.424 65.424 66.456 -1.032 RESID 90 (I): CB 34.176 34.176 35.028 -0.852 RESID 90 (I): H 7.764 7.764 8.004 -0.240 RESID 91 (P): HA 2.942 2.942 4.378 -1.436 RESID 91 (P): C 177.032 177.032 178.927 -1.895 RESID 91 (P): CA 66.842 66.842 65.818 1.024 RESID 91 (P): CB 31.206 31.206 31.372 -0.166 RESID 92 (V): N 114.379 114.379 119.123 -4.744 RESID 92 (V): HA 3.574 3.574 3.754 -0.180 RESID 92 (V): CA 65.900 65.900 65.645 0.255 RESID 92 (V): CB 31.600 31.600 31.797 -0.197 RESID 92 (V): H 6.497 6.497 7.658 -1.161 RESID 93 (L): N 120.522 120.522 119.397 1.125 RESID 93 (L): HA 4.227 4.227 4.120 0.107 RESID 93 (L): C 180.251 180.251 178.154 2.097 RESID 93 (L): CA 57.838 57.838 58.015 -0.177 RESID 93 (L): CB 43.172 43.172 41.247 1.925 RESID 93 (L): H 7.460 7.460 7.629 -0.169 RESID 94 (C): N 117.195 117.195 118.480 -1.285 RESID 94 (C): HA 3.867 3.867 4.359 -0.492 RESID 94 (C): C 176.362 176.362 176.819 -0.457 RESID 94 (C): CA 65.379 65.379 63.363 2.016 RESID 94 (C): CB 26.344 26.344 27.377 -1.033 RESID 94 (C): H 8.335 8.335 8.081 0.254 RESID 95 (E): N 120.777 120.777 119.457 1.320 RESID 95 (E): HA 4.209 4.209 4.102 0.107 RESID 95 (E): CA 59.760 59.760 58.713 1.047 RESID 95 (E): CB 29.201 29.201 29.586 -0.385 RESID 95 (E): H 8.235 8.235 8.294 -0.059 RESID 96 (D): N 120.910 120.910 118.208 2.702 RESID 96 (D): HA 4.292 4.292 4.613 -0.321 RESID 96 (D): C 177.890 177.890 177.373 0.517 RESID 96 (D): CA 57.235 57.235 56.187 1.048 RESID 96 (D): CB 40.580 40.580 41.456 -0.876 RESID 96 (D): H 8.509 8.509 7.766 0.743 RESID 97 (H): N 115.923 115.923 116.975 -1.052 RESID 97 (H): HA 4.495 4.495 4.779 -0.284 RESID 97 (H): C 173.548 173.548 174.383 -0.835 RESID 97 (H): CA 57.290 57.290 55.763 1.527 RESID 97 (H): CB 29.997 29.997 32.400 -2.403 RESID 97 (H): H 7.635 7.635 7.946 -0.311 RESID 98 (S): N 114.634 114.634 113.049 1.585 RESID 98 (S): HA 4.489 4.489 4.161 0.328 RESID 98 (S): C 173.949 173.949 172.549 1.400 RESID 98 (S): CA 58.842 58.842 58.861 -0.019 RESID 98 (S): CB 61.396 61.396 62.514 -1.118 RESID 98 (S): H 7.888 7.888 7.879 0.009 RESID 99 (V): N 123.090 123.090 123.292 -0.202 RESID 99 (V): HA 4.721 4.721 4.372 0.349 RESID 99 (V): CA 58.978 58.978 58.743 0.235 RESID 99 (V): CB 35.228 35.228 34.866 0.362 RESID 99 (V): H 8.590 8.590 7.816 0.774 RESID 100 (P): HA 4.263 4.263 4.080 0.183 RESID 100 (P): C 173.191 173.191 175.635 -2.444 RESID 100 (P): CA 63.427 63.427 62.568 0.859 RESID 100 (P): CB 31.863 31.863 32.012 -0.149 RESID 101 (Y): N 114.702 114.702 119.777 -5.075 RESID 101 (Y): HA 5.925 5.925 5.511 0.414 RESID 101 (Y): CA 53.501 53.501 55.346 -1.845 RESID 101 (Y): CB 41.793 41.793 41.448 0.345 RESID 101 (Y): H 6.243 6.243 7.203 -0.960 RESID 102 (I): N 111.885 111.885 117.678 -5.793 RESID 102 (I): HA 4.502 4.502 4.434 0.068 RESID 102 (I): C 172.358 172.358 174.359 -2.001 RESID 102 (I): CA 55.442 55.442 60.248 -4.806 RESID 102 (I): CB 43.124 43.124 42.429 0.695 RESID 102 (I): H 7.986 7.986 8.394 -0.408 RESID 103 (F): N 122.274 122.274 129.111 -6.837 RESID 103 (F): HA 5.087 5.087 4.763 0.324 RESID 103 (F): C 176.173 176.173 174.550 1.623 RESID 103 (F): CA 56.103 56.103 56.849 -0.746 RESID 103 (F): CB 39.891 39.891 39.094 0.797 RESID 103 (F): H 8.108 8.108 8.741 -0.633 RESID 104 (I): N 114.613 114.613 121.821 -7.208 RESID 104 (I): HA 4.927 4.927 4.583 0.344 RESID 104 (I): CA 57.831 57.831 57.735 0.096 RESID 104 (I): CB 38.302 38.302 39.548 -1.246 RESID 104 (I): H 8.843 8.843 8.284 0.559 RESID 105 (P): HA 4.093 4.093 4.547 -0.454 RESID 105 (P): CA 66.439 66.439 62.713 3.726 RESID 105 (P): CB 32.879 32.879 32.439 0.440 RESID 106 (S): N 106.896 106.896 111.657 -4.761 RESID 106 (S): HA 5.227 5.227 4.486 0.741 RESID 106 (S): CA 55.373 55.373 59.388 -4.014 RESID 106 (S): CB 64.696 64.696 64.014 0.682 RESID 106 (S): H 7.548 7.548 8.126 -0.578 RESID 107 (K): N 119.881 119.881 122.613 -2.732 RESID 107 (K): HA 4.191 4.191 3.785 0.406 RESID 107 (K): CA 58.623 58.623 60.735 -2.112 RESID 107 (K): CB 30.957 30.957 32.295 -1.338 RESID 107 (K): H 8.328 8.328 8.667 -0.339 RESID 108 (Q): N 123.720 123.720 117.226 6.494 RESID 108 (Q): HA 4.013 4.013 4.127 -0.114 RESID 108 (Q): CA 58.621 58.621 58.865 -0.244 RESID 108 (Q): CB 28.331 28.331 28.045 0.286 RESID 108 (Q): H 8.543 8.543 8.355 0.188 RESID 109 (D): N 121.068 121.068 119.833 1.235 RESID 109 (D): HA 4.353 4.353 4.316 0.037 RESID 109 (D): CA 56.941 56.941 57.456 -0.515 RESID 109 (D): CB 40.403 40.403 40.449 -0.046 RESID 109 (D): H 7.998 7.998 8.543 -0.545 RESID 110 (L): N 120.670 120.670 120.022 0.648 RESID 110 (L): HA 3.967 3.967 3.984 -0.017 RESID 110 (L): C 178.753 178.753 179.238 -0.485 RESID 110 (L): CA 57.080 57.080 57.382 -0.302 RESID 110 (L): CB 41.235 41.235 41.713 -0.478 RESID 110 (L): H 7.999 7.999 7.697 0.302 RESID 111 (G): N 105.512 105.512 106.747 -1.235 RESID 111 (G): C 175.517 175.517 176.088 -0.571 RESID 111 (G): CA 46.745 46.745 47.400 -0.655 RESID 111 (G): H 8.012 8.012 8.086 -0.074 RESID 112 (A): N 122.891 122.891 124.851 -1.960 RESID 112 (A): HA 4.180 4.180 4.154 0.026 RESID 112 (A): CA 53.652 53.652 54.529 -0.876 RESID 112 (A): CB 18.482 18.482 18.490 -0.008 RESID 112 (A): H 7.785 7.785 8.198 -0.413 RESID 113 (A): N 121.205 121.205 119.373 1.832 RESID 113 (A): HA 4.213 4.213 4.020 0.193 RESID 113 (A): CA 53.503 53.503 53.420 0.083 RESID 113 (A): CB 18.897 18.897 19.574 -0.677 RESID 113 (A): H 7.787 7.787 7.754 0.033 RESID 114 (G): N 104.082 104.082 101.554 2.528 RESID 114 (G): CA 44.764 44.764 44.982 -0.218 RESID 114 (G): H 7.756 7.756 7.852 -0.096 RESID 115 (A): HA 4.061 4.061 4.656 -0.595 RESID 115 (A): CA 53.192 53.192 52.184 1.008 RESID 115 (A): CB 19.493 19.493 20.280 -0.787 RESID 116 (T): N 116.258 116.258 114.503 1.755 RESID 116 (T): CA 57.223 57.223 62.775 -5.552 RESID 116 (T): CB 64.784 64.784 68.248 -3.464 RESID 116 (T): H 8.121 8.121 8.050 0.071 RESID 118 (R): N 122.269 122.269 118.838 3.431 RESID 118 (R): H 8.128 8.128 7.687 0.441 RESID 120 (T): N 120.171 120.171 117.574 2.597 RESID 120 (T): C 172.729 172.729 173.982 -1.253 RESID 120 (T): H 8.127 8.127 8.098 0.029 RESID 121 (S): N 115.808 115.808 115.039 0.769 RESID 121 (S): HA 4.280 4.280 4.503 -0.223 RESID 121 (S): CA 59.573 59.573 58.520 1.053 RESID 121 (S): CB 64.384 64.384 64.130 0.254 RESID 121 (S): H 7.045 7.045 8.202 -1.157 RESID 122 (V): N 115.790 115.790 119.648 -3.858 RESID 122 (V): HA 5.203 5.203 4.560 0.643 RESID 122 (V): CA 59.412 59.412 61.243 -1.831 RESID 122 (V): CB 32.729 32.729 31.803 0.926 RESID 122 (V): H 7.082 7.082 7.708 -0.626 RESID 123 (V): N 119.313 119.313 127.047 -7.734 RESID 123 (V): HA 5.097 5.097 5.072 0.025 RESID 123 (V): C 172.990 172.990 173.597 -0.607 RESID 123 (V): CA 58.925 58.925 59.572 -0.647 RESID 123 (V): CB 35.929 35.929 35.380 0.549 RESID 123 (V): H 8.948 8.948 8.323 0.625 RESID 124 (F): N 122.616 122.616 126.459 -3.843 RESID 124 (F): HA 5.641 5.641 5.611 0.030 RESID 124 (F): C 174.686 174.686 173.215 1.471 RESID 124 (F): CA 52.579 52.579 54.657 -2.078 RESID 124 (F): CB 42.392 42.392 42.524 -0.132 RESID 124 (F): H 9.065 9.065 9.390 -0.325 RESID 125 (I): N 127.599 127.599 123.248 4.351 RESID 125 (I): HA 4.268 4.268 4.026 0.242 RESID 125 (I): C 173.652 173.652 175.025 -1.373 RESID 125 (I): CA 61.605 61.605 60.233 1.371 RESID 125 (I): CB 39.533 39.533 38.658 0.875 RESID 125 (I): H 9.498 9.498 9.138 0.360 RESID 126 (V): N 126.693 126.693 125.119 1.574 RESID 126 (V): HA 4.595 4.595 4.670 -0.075 RESID 126 (V): CA 58.380 58.380 57.875 0.505 RESID 126 (V): CB 32.597 32.597 32.088 0.509 RESID 126 (V): H 8.169 8.169 8.588 -0.419 RESID 127 (P): HA 4.044 4.044 4.338 -0.294 RESID 127 (P): CA 63.380 63.380 62.543 0.837 RESID 127 (P): CB 31.735 31.735 29.818 1.917 RESID 128 (G): N 108.589 108.589 112.451 -3.862 RESID 128 (G): CA 45.443 45.443 45.640 -0.197 RESID 128 (G): H 8.022 8.022 8.689 -0.667 RESID 129 (S): N 113.115 113.115 115.522 -2.407 RESID 129 (S): H 7.992 7.992 7.831 0.161 RESID 130 (N): N 120.738 120.738 119.395 1.343 RESID 130 (N): C 178.419 178.419 176.987 1.432 RESID 130 (N): CA 57.337 57.337 56.254 1.083 RESID 130 (N): CB 41.958 41.958 38.680 3.278 RESID 130 (N): H 8.313 8.313 8.931 -0.618 RESID 131 (K): N 119.159 119.159 118.587 0.572 RESID 131 (K): HA 4.021 4.021 4.265 -0.244 RESID 131 (K): CA 58.749 58.749 58.952 -0.203 RESID 131 (K): CB 29.565 29.565 32.983 -3.418 RESID 131 (K): H 7.881 7.881 7.860 0.021 RESID 132 (K): N 117.399 117.399 120.443 -3.044 RESID 132 (K): CA 58.413 58.413 58.282 0.130 RESID 132 (K): CB 30.694 30.694 32.117 -1.423 RESID 132 (K): H 7.765 7.765 7.543 0.222 RESID 133 (K): N 119.160 119.160 117.451 1.709 RESID 133 (K): CA 58.266 58.266 58.795 -0.529 RESID 133 (K): CB 30.981 30.981 31.752 -0.771 RESID 133 (K): H 8.070 8.070 7.874 0.196 RESID 134 (D): N 120.602 120.602 121.003 -0.401 RESID 134 (D): CA 55.586 55.586 53.378 2.208 RESID 134 (D): CB 41.898 41.898 40.602 1.296 RESID 134 (D): H 8.255 8.255 7.639 0.616 RESID 135 (G): N 108.785 108.785 107.605 1.180 RESID 135 (G): CA 45.536 45.536 45.270 0.266 RESID 135 (G): H 8.451 8.451 7.614 0.837 RESID 136 (K): N 120.171 120.171 119.536 0.635 RESID 136 (K): H 8.127 8.127 8.264 -0.137 RESID 137 (N): N 118.588 118.588 119.628 -1.040 RESID 137 (N): H 8.481 8.481 8.269 0.212 RESID 138 (K): N 121.739 121.739 115.565 6.174 RESID 138 (K): HA 4.241 4.241 4.431 -0.190 RESID 138 (K): CA 56.760 56.760 56.145 0.615 RESID 138 (K): CB 32.691 32.691 32.285 0.406 RESID 138 (K): H 8.318 8.318 8.150 0.168 RESID 139 (E): N 120.980 120.980 121.971 -0.991 RESID 139 (E): CA 57.235 57.235 60.035 -2.800 RESID 139 (E): CB 29.893 29.893 29.306 0.587 RESID 139 (E): H 8.478 8.478 8.737 -0.259 RESID 142 (Y): N 119.214 119.214 122.007 -2.793 RESID 142 (Y): HA 5.023 5.023 3.846 1.177 RESID 142 (Y): C 175.419 175.419 176.996 -1.577 RESID 142 (Y): CA 57.200 57.200 61.807 -4.607 RESID 142 (Y): CB 39.165 39.165 38.349 0.816 RESID 142 (Y): H 7.992 7.992 8.727 -0.735 RESID 143 (K): N 123.500 123.500 117.962 5.538 RESID 143 (K): HA 3.628 3.628 3.651 -0.023 RESID 143 (K): CA 59.619 59.619 59.079 0.540 RESID 143 (K): CB 31.869 31.869 32.005 -0.136 RESID 143 (K): H 7.377 7.377 8.154 -0.777 RESID 144 (E): N 118.669 118.669 120.601 -1.932 RESID 144 (E): HA 4.735 4.735 4.022 0.713 RESID 144 (E): CA 59.865 59.865 59.392 0.473 RESID 144 (E): CB 29.004 29.004 29.334 -0.330 RESID 144 (E): H 8.583 8.583 8.317 0.266 RESID 145 (S): N 116.081 116.081 114.925 1.156 RESID 145 (S): HA 4.448 4.448 4.284 0.164 RESID 145 (S): CB 64.178 64.178 63.305 0.873 RESID 145 (S): H 8.117 8.117 8.090 0.027 RESID 146 (F): N 122.134 122.134 123.195 -1.061 RESID 146 (F): HA 4.022 4.022 4.044 -0.022 RESID 146 (F): C 175.751 175.751 177.724 -1.973 RESID 146 (F): CA 62.159 62.159 60.370 1.789 RESID 146 (F): CB 39.533 39.533 37.976 1.557 RESID 146 (F): H 8.553 8.553 8.163 0.390 RESID 147 (N): N 117.856 117.856 116.926 0.930 RESID 147 (N): HA 4.269 4.269 4.314 -0.045 RESID 147 (N): CA 55.881 55.881 56.246 -0.365 RESID 147 (N): CB 37.663 37.663 37.860 -0.197 RESID 147 (N): H 8.809 8.809 8.551 0.258 RESID 148 (E): N 119.708 119.708 120.620 -0.912 RESID 148 (E): HA 4.021 4.021 4.021 0.000 RESID 148 (E): CA 59.385 59.385 59.572 -0.187 RESID 148 (E): CB 29.784 29.784 29.673 0.111 RESID 148 (E): H 7.778 7.778 7.789 -0.011 RESID 149 (V): N 119.680 119.680 119.885 -0.205 RESID 149 (V): HA 3.556 3.556 3.726 -0.170 RESID 149 (V): CA 66.625 66.625 65.904 0.721 RESID 149 (V): CB 31.368 31.368 31.308 0.060 RESID 149 (V): H 8.023 8.023 8.231 -0.208 RESID 150 (V): N 119.684 119.684 116.462 3.222 RESID 150 (V): HA 3.163 3.163 3.601 -0.438 RESID 150 (V): C 177.270 177.270 178.210 -0.940 RESID 150 (V): CA 67.984 67.984 66.013 1.971 RESID 150 (V): CB 30.848 30.848 31.047 -0.199 RESID 150 (V): H 8.480 8.480 8.607 -0.127 RESID 151 (K): N 118.648 118.648 120.604 -1.956 RESID 151 (K): HA 4.027 4.027 4.015 0.012 RESID 151 (K): CA 59.691 59.691 59.016 0.675 RESID 151 (K): CB 32.346 32.346 31.666 0.680 RESID 151 (K): H 7.584 7.584 7.969 -0.385 RESID 152 (E): N 120.177 120.177 119.971 0.206 RESID 152 (E): HA 4.046 4.046 4.052 -0.006 RESID 152 (E): CA 59.932 59.932 59.342 0.590 RESID 152 (E): CB 29.663 29.663 29.278 0.385 RESID 152 (E): H 7.528 7.528 7.906 -0.378 RESID 153 (V): N 120.413 120.413 119.819 0.594 RESID 153 (V): HA 3.421 3.421 3.836 -0.415 RESID 153 (V): CA 67.196 67.196 65.465 1.731 RESID 153 (V): CB 31.600 31.600 32.097 -0.497 RESID 153 (V): H 8.665 8.665 7.804 0.861 RESID 154 (Q): N 118.232 118.232 118.559 -0.327 RESID 154 (Q): HA 3.982 3.982 3.962 0.020 RESID 154 (Q): CA 59.651 59.651 58.167 1.484 RESID 154 (Q): CB 28.478 28.478 28.903 -0.425 RESID 154 (Q): H 8.950 8.950 7.892 1.058 RESID 155 (A): N 120.568 120.568 121.661 -1.093 RESID 155 (A): HA 4.223 4.223 4.241 -0.018 RESID 155 (A): CA 55.071 55.071 52.952 2.119 RESID 155 (A): CB 17.952 17.952 19.487 -1.535 RESID 155 (A): H 7.486 7.486 8.067 -0.581 N HA C CA CB H RESID 38 (K): ----- -0.110 0.909 1.164 0.912 ----- RESID 39 (L): 2.162 0.279 -0.680 -0.486 -0.872 -0.115 RESID 40 (N): 2.184 -0.275 -1.305 1.045 1.842 1.409 RESID 41 (K): -4.103 0.012 0.130 0.677 0.316 -0.387 RESID 42 (K): -0.664 0.025 0.931 0.463 1.066 -0.627 RESID 43 (V): 1.977 -0.568 ----- 0.596 -0.354 1.108 RESID 44 (L): -1.487 -0.213 ----- 0.266 0.258 0.173 RESID 45 (K): 1.018 -0.029 ----- 0.880 0.820 -0.365 RESID 46 (T): -0.955 0.431 -0.341 ----- -0.138 -0.394 RESID 47 (V): 0.432 -0.622 ----- 1.657 -0.111 0.496 RESID 48 (K): 3.475 0.186 0.700 0.626 0.489 0.118 RESID 49 (K): 0.012 -0.196 ----- 1.139 0.664 0.100 RESID 50 (A): -0.060 -0.622 ----- 0.331 0.833 0.494 RESID 51 (S): 2.056 0.604 1.568 -0.470 -0.390 0.302 RESID 52 (K): 4.395 -0.044 0.266 0.697 -0.158 -0.157 RESID 53 (A): -0.323 -0.104 -1.479 0.740 0.189 -0.356 RESID 54 (K): -4.392 0.093 ----- 0.052 -2.014 -0.392 RESID 55 (N): 1.507 0.248 -1.569 -1.551 1.203 0.410 RESID 56 (V): -2.626 0.857 1.719 0.721 1.156 0.139 RESID 57 (K): -0.036 0.002 0.945 0.385 -3.013 0.425 RESID 58 (R): 0.006 0.028 0.331 0.874 1.004 0.341 RESID 59 (G): -0.234 ----- ----- 0.286 ----- -0.498 RESID 60 (V): -3.101 -0.314 -0.281 2.526 0.066 -0.596 RESID 61 (K): -1.131 -0.128 1.531 0.476 0.076 -0.422 RESID 62 (E): -1.618 -0.243 ----- -0.266 0.642 1.002 RESID 63 (V): 2.615 0.856 ----- 2.749 1.133 0.271 RESID 64 (V): -1.894 -0.087 -0.293 0.629 0.117 0.552 RESID 65 (K): -2.198 0.013 ----- -0.165 0.466 -0.230 RESID 66 (A): -0.481 -0.128 0.167 0.339 0.645 -0.314 RESID 67 (L): -0.672 0.068 ----- 0.275 0.575 0.605 RESID 68 (R): -0.923 -0.176 ----- 1.170 -0.742 0.227 RESID 69 (K): 0.336 0.092 -1.064 -1.267 -0.450 -0.320 RESID 70 (G): 1.713 ----- ----- 0.234 ----- -0.767 RESID 71 (E): -0.289 -0.142 -1.605 1.830 0.750 -1.110 RESID 72 (K): -2.524 0.580 -0.894 -3.284 2.805 0.807 RESID 73 (G): -4.801 ----- -1.816 1.350 ----- -1.084 RESID 74 (L): 3.130 0.245 -1.560 1.038 2.776 0.787 RESID 75 (V): 6.956 0.349 -1.585 -0.552 -0.235 -0.019 RESID 76 (V): 0.349 0.241 -1.100 -0.665 -0.636 -0.375 RESID 77 (I): -1.348 -0.069 0.323 1.296 0.233 -0.016 RESID 78 (A): -1.112 -0.867 -0.873 2.202 -0.135 0.502 RESID 79 (G): -5.878 ----- -1.030 -0.318 ----- 0.139 RESID 80 (D): -2.428 0.181 ----- -0.894 -1.598 0.580 RESID 81 (I): -0.787 0.281 -1.059 -0.674 -2.350 -0.485 RESID 82 (W): -1.005 -0.660 ----- 1.538 3.493 0.212 RESID 83 (P): ----- -0.406 ----- 0.578 1.291 ----- RESID 84 (A): 1.918 -0.301 ----- 1.183 0.821 -0.302 RESID 85 (D): -5.793 -0.090 -0.685 -1.591 -0.537 -0.603 RESID 86 (V): -0.257 0.173 -1.130 0.059 1.386 0.163 RESID 87 (I): -12.092 0.987 -0.050 -4.735 3.392 -0.747 RESID 88 (S): 1.638 0.236 ----- 1.733 -0.976 -0.148 RESID 89 (H): ----- 0.224 ----- -2.722 0.815 ----- RESID 90 (I): 0.364 -0.208 ----- -1.032 -0.852 -0.240 RESID 91 (P): ----- -1.436 -1.895 1.024 -0.166 ----- RESID 92 (V): -4.744 -0.180 ----- 0.255 -0.197 -1.161 RESID 93 (L): 1.125 0.107 2.097 -0.177 1.925 -0.169 RESID 94 (C): -1.285 -0.492 -0.457 2.016 -1.033 0.254 RESID 95 (E): 1.320 0.107 ----- 1.047 -0.385 -0.059 RESID 96 (D): 2.702 -0.321 0.517 1.048 -0.876 0.743 RESID 97 (H): -1.052 -0.284 -0.835 1.527 -2.403 -0.311 RESID 98 (S): 1.585 0.328 1.400 -0.019 -1.118 0.009 RESID 99 (V): -0.202 0.349 ----- 0.235 0.362 0.774 RESID 100 (P): ----- 0.183 -2.444 0.859 -0.149 ----- RESID 101 (Y): -5.075 0.414 ----- -1.845 0.345 -0.960 RESID 102 (I): -5.793 0.068 -2.001 -4.806 0.695 -0.408 RESID 103 (F): -6.837 0.324 1.623 -0.746 0.797 -0.633 RESID 104 (I): -7.208 0.344 ----- 0.096 -1.246 0.559 RESID 105 (P): ----- -0.454 ----- 3.726 0.440 ----- RESID 106 (S): -4.761 0.741 ----- -4.014 0.682 -0.578 RESID 107 (K): -2.732 0.406 ----- -2.112 -1.338 -0.339 RESID 108 (Q): 6.494 -0.114 ----- -0.244 0.286 0.188 RESID 109 (D): 1.235 0.037 ----- -0.515 -0.046 -0.545 RESID 110 (L): 0.648 -0.017 -0.485 -0.302 -0.478 0.302 RESID 111 (G): -1.235 ----- -0.571 -0.655 ----- -0.074 RESID 112 (A): -1.960 0.026 ----- -0.876 -0.008 -0.413 RESID 113 (A): 1.832 0.193 ----- 0.083 -0.677 0.033 RESID 114 (G): 2.528 ----- ----- -0.218 ----- -0.096 RESID 115 (A): ----- -0.595 ----- 1.008 -0.787 ----- RESID 116 (T): 1.755 ----- ----- -5.552 -3.464 0.071 RESID 118 (R): 3.431 ----- ----- ----- ----- 0.441 RESID 120 (T): 2.597 ----- -1.253 ----- ----- 0.029 RESID 121 (S): 0.769 -0.223 ----- 1.053 0.254 -1.157 RESID 122 (V): -3.858 0.643 ----- -1.831 0.926 -0.626 RESID 123 (V): -7.734 0.025 -0.607 -0.647 0.549 0.625 RESID 124 (F): -3.843 0.030 1.471 -2.078 -0.132 -0.325 RESID 125 (I): 4.351 0.242 -1.373 1.371 0.875 0.360 RESID 126 (V): 1.574 -0.075 ----- 0.505 0.509 -0.419 RESID 127 (P): ----- -0.294 ----- 0.837 1.917 ----- RESID 128 (G): -3.862 ----- ----- -0.197 ----- -0.667 RESID 129 (S): -2.407 ----- ----- ----- ----- 0.161 RESID 130 (N): 1.343 ----- 1.432 1.083 3.278 -0.618 RESID 131 (K): 0.572 -0.244 ----- -0.203 -3.418 0.021 RESID 132 (K): -3.044 ----- ----- 0.130 -1.423 0.222 RESID 133 (K): 1.709 ----- ----- -0.529 -0.771 0.196 RESID 134 (D): -0.401 ----- ----- 2.208 1.296 0.616 RESID 135 (G): 1.180 ----- ----- 0.266 ----- 0.837 RESID 136 (K): 0.635 ----- ----- ----- ----- -0.137 RESID 137 (N): -1.040 ----- ----- ----- ----- 0.212 RESID 138 (K): 6.174 -0.190 ----- 0.615 0.406 0.168 RESID 139 (E): -0.991 ----- ----- -2.800 0.587 -0.259 RESID 142 (Y): -2.793 1.177 -1.577 -4.607 0.816 -0.735 RESID 143 (K): 5.538 -0.023 ----- 0.540 -0.136 -0.777 RESID 144 (E): -1.932 0.713 ----- 0.473 -0.330 0.266 RESID 145 (S): 1.156 0.164 ----- ----- 0.873 0.027 RESID 146 (F): -1.061 -0.022 -1.973 1.789 1.557 0.390 RESID 147 (N): 0.930 -0.045 ----- -0.365 -0.197 0.258 RESID 148 (E): -0.912 0.000 ----- -0.187 0.111 -0.011 RESID 149 (V): -0.205 -0.170 ----- 0.721 0.060 -0.208 RESID 150 (V): 3.222 -0.438 -0.940 1.971 -0.199 -0.127 RESID 151 (K): -1.956 0.012 ----- 0.675 0.680 -0.385 RESID 152 (E): 0.206 -0.006 ----- 0.590 0.385 -0.378 RESID 153 (V): 0.594 -0.415 ----- 1.731 -0.497 0.861 RESID 154 (Q): -0.327 0.020 ----- 1.484 -0.425 1.058 RESID 155 (A): -1.093 -0.018 ----- 2.119 -1.535 -0.581 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 107 Average Difference: 0.447 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 112 Average Difference: -0.041 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 51 Average Difference: 0.368 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.590 ppm Count: 107 Average Difference: -0.100 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 101 Average Difference: -0.137 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 107 Average Difference: 0.035 +/- 0.527 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 123.782 0.253 RESID 37 (K): HA 4.064 4.064 4.106 -0.042 RESID 37 (K): H 7.786 7.786 8.664 -0.878 RESID 38 (K): HA 4.026 4.026 4.222 -0.196 RESID 38 (K): C 179.176 179.176 177.930 1.246 RESID 38 (K): CA 59.781 59.781 57.947 1.834 RESID 38 (K): CB 32.626 32.626 31.716 0.910 RESID 39 (L): N 122.003 122.003 120.901 1.102 RESID 39 (L): HA 4.159 4.159 3.985 0.174 RESID 39 (L): C 178.232 178.232 178.495 -0.263 RESID 39 (L): CA 57.470 57.470 58.355 -0.885 RESID 39 (L): CB 40.343 40.343 41.436 -1.093 RESID 39 (L): H 7.877 7.877 7.868 0.009 RESID 40 (N): N 118.692 118.692 117.510 1.182 RESID 40 (N): HA 3.997 3.997 4.327 -0.330 RESID 40 (N): C 176.054 176.054 177.340 -1.286 RESID 40 (N): CA 57.622 57.622 56.449 1.173 RESID 40 (N): CB 40.113 40.113 38.108 2.005 RESID 40 (N): H 9.313 9.313 7.744 1.569 RESID 41 (K): N 115.497 115.497 120.080 -4.583 RESID 41 (K): HA 3.928 3.928 3.945 -0.017 RESID 41 (K): C 179.133 179.133 179.113 0.020 RESID 41 (K): CA 59.909 59.909 59.328 0.581 RESID 41 (K): CB 32.256 32.256 32.145 0.111 RESID 41 (K): H 7.230 7.230 7.876 -0.646 RESID 42 (K): N 118.961 118.961 120.328 -1.367 RESID 42 (K): HA 4.040 4.040 3.885 0.155 RESID 42 (K): C 180.272 180.272 178.830 1.442 RESID 42 (K): CA 59.988 59.988 60.143 -0.155 RESID 42 (K): CB 33.462 33.462 32.408 1.054 RESID 42 (K): H 7.367 7.367 7.990 -0.623 RESID 43 (V): N 122.400 122.400 119.069 3.331 RESID 43 (V): HA 3.303 3.303 3.823 -0.520 RESID 43 (V): CA 67.430 67.430 66.632 0.798 RESID 43 (V): CB 31.374 31.374 31.516 -0.142 RESID 43 (V): H 9.215 9.215 8.516 0.699 RESID 44 (L): N 119.626 119.626 122.039 -2.413 RESID 44 (L): HA 3.833 3.833 4.154 -0.321 RESID 44 (L): CA 58.453 58.453 58.003 0.450 RESID 44 (L): CB 41.171 41.171 41.619 -0.448 RESID 44 (L): H 8.471 8.471 8.156 0.315 RESID 45 (K): N 119.761 119.761 117.863 1.898 RESID 45 (K): HA 4.026 4.026 4.023 0.003 RESID 45 (K): CA 59.919 59.919 59.433 0.486 RESID 45 (K): CB 32.430 32.430 31.833 0.597 RESID 45 (K): H 7.883 7.883 8.336 -0.453 RESID 46 (T): N 116.469 116.469 117.730 -1.261 RESID 46 (T): HA 4.339 4.339 3.502 0.837 RESID 46 (T): C 175.987 175.987 176.495 -0.508 RESID 46 (T): CB 68.013 68.013 68.178 -0.165 RESID 46 (T): H 7.805 7.805 7.985 -0.180 RESID 47 (V): N 121.907 121.907 121.674 0.233 RESID 47 (V): HA 3.232 3.232 4.060 -0.828 RESID 47 (V): CA 67.331 67.331 65.854 1.477 RESID 47 (V): CB 31.438 31.438 31.852 -0.414 RESID 47 (V): H 8.782 8.782 8.271 0.511 RESID 48 (K): N 122.393 122.393 119.312 3.081 RESID 48 (K): HA 4.258 4.258 4.040 0.218 RESID 48 (K): C 179.808 179.808 178.805 1.003 RESID 48 (K): CA 59.999 59.999 59.321 0.678 RESID 48 (K): CB 32.553 32.553 32.230 0.323 RESID 48 (K): H 8.171 8.171 7.982 0.189 RESID 49 (K): N 118.852 118.852 118.374 0.478 RESID 49 (K): HA 3.973 3.973 4.214 -0.241 RESID 49 (K): CA 59.811 59.811 58.463 1.348 RESID 49 (K): CB 33.389 33.389 32.548 0.841 RESID 49 (K): H 7.941 7.941 7.855 0.086 RESID 50 (A): N 122.047 122.047 122.140 -0.093 RESID 50 (A): HA 3.496 3.496 4.290 -0.794 RESID 50 (A): CA 54.709 54.709 54.677 0.032 RESID 50 (A): CB 18.917 18.917 18.108 0.809 RESID 50 (A): H 8.544 8.544 8.373 0.171 RESID 51 (S): N 116.561 116.561 114.131 2.430 RESID 51 (S): HA 4.730 4.730 4.182 0.548 RESID 51 (S): C 178.560 178.560 176.935 1.625 RESID 51 (S): CA 61.680 61.680 61.604 0.076 RESID 51 (S): CB 62.551 62.551 63.127 -0.576 RESID 51 (S): H 8.551 8.551 8.191 0.360 RESID 52 (K): N 124.890 124.890 121.025 3.865 RESID 52 (K): HA 4.072 4.072 4.185 -0.113 RESID 52 (K): C 177.377 177.377 177.414 -0.037 RESID 52 (K): CA 58.931 58.931 58.349 0.582 RESID 52 (K): CB 31.961 31.961 32.474 -0.513 RESID 52 (K): H 7.578 7.578 7.668 -0.090 RESID 53 (A): N 118.628 118.628 119.352 -0.724 RESID 53 (A): HA 4.285 4.285 4.344 -0.059 RESID 53 (A): C 175.061 175.061 176.786 -1.725 RESID 53 (A): CA 51.822 51.822 51.670 0.152 RESID 53 (A): CB 19.390 19.390 19.014 0.376 RESID 53 (A): H 7.112 7.112 7.471 -0.359 RESID 54 (K): N 111.984 111.984 116.091 -4.107 RESID 54 (K): HA 4.026 4.026 3.929 0.097 RESID 54 (K): CA 57.222 57.222 57.285 -0.063 RESID 54 (K): CB 28.387 28.387 30.060 -1.673 RESID 54 (K): H 7.653 7.653 7.549 0.104 RESID 55 (N): N 116.088 116.088 114.545 1.543 RESID 55 (N): HA 5.102 5.102 4.878 0.224 RESID 55 (N): C 172.975 172.975 173.678 -0.703 RESID 55 (N): CA 51.215 51.215 52.369 -1.154 RESID 55 (N): CB 40.316 40.316 40.346 -0.030 RESID 55 (N): H 8.118 8.118 7.824 0.294 RESID 56 (V): N 114.959 114.959 118.180 -3.221 RESID 56 (V): HA 4.938 4.938 4.119 0.819 RESID 56 (V): C 175.409 175.409 173.382 2.027 RESID 56 (V): CA 60.901 60.901 60.394 0.507 RESID 56 (V): CB 35.368 35.368 34.681 0.688 RESID 56 (V): H 7.628 7.628 7.517 0.111 RESID 57 (K): N 126.485 126.485 125.355 1.130 RESID 57 (K): HA 4.712 4.712 4.676 0.036 RESID 57 (K): C 175.394 175.394 174.668 0.726 RESID 57 (K): CA 54.485 54.485 53.380 1.105 RESID 57 (K): CB 33.669 33.669 35.651 -1.982 RESID 57 (K): H 8.987 8.987 8.502 0.485 RESID 58 (R): N 122.011 122.011 121.412 0.599 RESID 58 (R): HA 4.837 4.837 4.917 -0.080 RESID 58 (R): C 175.930 175.930 175.548 0.382 RESID 58 (R): CA 55.872 55.872 55.180 0.692 RESID 58 (R): CB 33.513 33.513 31.456 2.057 RESID 58 (R): H 9.024 9.024 8.601 0.423 RESID 59 (G): N 111.007 111.007 111.494 -0.487 RESID 59 (G): CA 44.790 44.790 44.945 -0.155 RESID 59 (G): H 8.315 8.315 8.688 -0.373 RESID 60 (V): N 119.423 119.423 122.012 -2.589 RESID 60 (V): HA 3.156 3.156 3.748 -0.592 RESID 60 (V): C 176.562 176.562 177.000 -0.438 RESID 60 (V): CA 68.037 68.037 65.038 2.999 RESID 60 (V): CB 32.050 32.050 32.077 -0.027 RESID 60 (V): H 8.152 8.152 8.511 -0.359 RESID 61 (K): N 117.316 117.316 118.495 -1.179 RESID 61 (K): HA 3.919 3.919 4.015 -0.096 RESID 61 (K): C 180.130 180.130 178.519 1.611 RESID 61 (K): CA 60.157 60.157 59.917 0.240 RESID 61 (K): CB 32.041 32.041 32.010 0.031 RESID 61 (K): H 8.156 8.156 8.569 -0.413 RESID 62 (E): N 117.535 117.535 118.691 -1.156 RESID 62 (E): HA 3.961 3.961 4.181 -0.220 RESID 62 (E): CA 58.787 58.787 59.150 -0.363 RESID 62 (E): CB 29.843 29.843 29.312 0.531 RESID 62 (E): H 8.531 8.531 7.487 1.044 RESID 63 (V): N 120.589 120.589 117.527 3.062 RESID 63 (V): HA 3.498 3.498 3.042 0.456 RESID 63 (V): CA 68.099 68.099 65.995 2.104 RESID 63 (V): CB 31.376 31.376 31.282 0.094 RESID 63 (V): H 8.255 8.255 7.990 0.265 RESID 64 (V): N 118.570 118.570 120.088 -1.518 RESID 64 (V): HA 3.359 3.359 3.553 -0.194 RESID 64 (V): C 177.549 177.549 177.854 -0.305 RESID 64 (V): CA 67.456 67.456 66.233 1.223 RESID 64 (V): CB 31.233 31.233 30.622 0.611 RESID 64 (V): H 8.535 8.535 8.066 0.469 RESID 65 (K): N 117.926 117.926 120.626 -2.700 RESID 65 (K): HA 3.875 3.875 3.863 0.012 RESID 65 (K): CA 59.811 59.811 59.902 -0.091 RESID 65 (K): CB 32.715 32.715 32.314 0.401 RESID 65 (K): H 7.538 7.538 7.926 -0.389 RESID 66 (A): N 120.475 120.475 120.723 -0.248 RESID 66 (A): HA 4.071 4.071 4.104 -0.033 RESID 66 (A): C 179.596 179.596 179.459 0.137 RESID 66 (A): CA 55.051 55.051 54.603 0.448 RESID 66 (A): CB 18.901 18.901 17.908 0.993 RESID 66 (A): H 7.496 7.496 7.857 -0.361 RESID 67 (L): N 119.357 119.357 120.634 -1.277 RESID 67 (L): HA 3.854 3.854 3.796 0.058 RESID 67 (L): CA 57.859 57.859 57.544 0.315 RESID 67 (L): CB 42.442 42.442 41.901 0.541 RESID 67 (L): H 8.376 8.376 7.745 0.631 RESID 68 (R): N 116.045 116.045 116.611 -0.566 RESID 68 (R): HA 3.802 3.802 3.900 -0.098 RESID 68 (R): CA 59.306 59.306 58.270 1.036 RESID 68 (R): CB 29.759 29.759 30.383 -0.624 RESID 68 (R): H 8.091 8.091 7.851 0.240 RESID 69 (K): N 117.845 117.845 117.162 0.683 RESID 69 (K): HA 4.255 4.255 4.101 0.154 RESID 69 (K): C 176.831 176.831 177.617 -0.786 RESID 69 (K): CA 56.548 56.548 57.480 -0.932 RESID 69 (K): CB 32.710 32.710 33.058 -0.348 RESID 69 (K): H 7.616 7.616 7.910 -0.294 RESID 70 (G): N 106.783 106.783 105.263 1.520 RESID 70 (G): CA 45.537 45.537 45.385 0.152 RESID 70 (G): H 7.739 7.739 8.145 -0.406 RESID 71 (E): N 119.424 119.424 118.170 1.254 RESID 71 (E): HA 4.226 4.226 4.516 -0.290 RESID 71 (E): C 175.400 175.400 176.057 -0.657 RESID 71 (E): CA 57.414 57.414 55.273 2.141 RESID 71 (E): CB 29.442 29.442 30.181 -0.739 RESID 71 (E): H 7.698 7.698 7.973 -0.275 RESID 72 (K): N 118.290 118.290 122.167 -3.877 RESID 72 (K): HA 4.903 4.903 4.074 0.829 RESID 72 (K): C 175.809 175.809 177.027 -1.218 RESID 72 (K): CA 53.791 53.791 57.487 -3.696 RESID 72 (K): CB 34.781 34.781 32.559 2.222 RESID 72 (K): H 8.223 8.223 7.413 0.810 RESID 73 (G): N 104.682 104.682 113.559 -8.877 RESID 73 (G): C 171.884 171.884 174.003 -2.119 RESID 73 (G): CA 46.360 46.360 45.275 1.085 RESID 73 (G): H 7.217 7.217 8.433 -1.216 RESID 74 (L): N 125.372 125.372 120.996 4.376 RESID 74 (L): HA 4.994 4.994 4.853 0.141 RESID 74 (L): C 174.380 174.380 175.828 -1.448 RESID 74 (L): CA 54.363 54.363 53.188 1.175 RESID 74 (L): CB 47.028 47.028 44.966 2.062 RESID 74 (L): H 8.945 8.945 8.003 0.942 RESID 75 (V): N 130.967 130.967 123.904 7.063 RESID 75 (V): HA 4.644 4.644 4.288 0.356 RESID 75 (V): C 173.667 173.667 174.687 -1.020 RESID 75 (V): CA 62.273 62.273 62.080 0.193 RESID 75 (V): CB 32.591 32.591 32.574 0.017 RESID 75 (V): H 8.551 8.551 8.654 -0.103 RESID 76 (V): N 127.493 127.493 127.918 -0.425 RESID 76 (V): HA 4.660 4.660 4.352 0.308 RESID 76 (V): C 173.669 173.669 174.769 -1.100 RESID 76 (V): CA 60.899 60.899 60.874 0.025 RESID 76 (V): CB 33.346 33.346 32.004 1.342 RESID 76 (V): H 8.804 8.804 9.129 -0.325 RESID 77 (I): N 125.646 125.646 127.029 -1.383 RESID 77 (I): HA 4.444 4.444 4.441 0.003 RESID 77 (I): C 174.817 174.817 174.504 0.313 RESID 77 (I): CA 59.700 59.700 58.421 1.279 RESID 77 (I): CB 39.977 39.977 39.481 0.496 RESID 77 (I): H 8.613 8.613 8.359 0.254 RESID 78 (A): N 128.691 128.691 127.769 0.922 RESID 78 (A): HA 4.459 4.459 5.170 -0.711 RESID 78 (A): C 177.584 177.584 178.359 -0.775 RESID 78 (A): CA 52.372 52.372 50.325 2.047 RESID 78 (A): CB 19.504 19.504 20.566 -1.062 RESID 78 (A): H 8.565 8.565 8.770 -0.205 RESID 79 (G): N 103.957 103.957 108.113 -4.156 RESID 79 (G): C 173.252 173.252 174.044 -0.792 RESID 79 (G): CA 45.764 45.764 46.182 -0.418 RESID 79 (G): H 9.083 9.083 8.831 0.252 RESID 80 (D): N 118.632 118.632 120.433 -1.801 RESID 80 (D): HA 4.918 4.918 4.923 -0.005 RESID 80 (D): CA 52.689 52.689 53.791 -1.102 RESID 80 (D): CB 39.118 39.118 41.526 -2.408 RESID 80 (D): H 8.695 8.695 8.138 0.557 RESID 81 (I): N 117.935 117.935 119.075 -1.140 RESID 81 (I): HA 4.179 4.179 4.314 -0.135 RESID 81 (I): C 172.890 172.890 174.412 -1.522 RESID 81 (I): CA 59.242 59.242 60.517 -1.275 RESID 81 (I): CB 39.253 39.253 40.815 -1.562 RESID 81 (I): H 6.730 6.730 7.701 -0.971 RESID 82 (W): N 123.585 123.585 123.971 -0.386 RESID 82 (W): HA 4.587 4.587 5.267 -0.680 RESID 82 (W): CA 55.386 55.386 55.136 0.250 RESID 82 (W): CB 32.147 32.147 28.896 3.251 RESID 82 (W): H 7.804 7.804 7.901 -0.097 RESID 83 (P): HA 4.248 4.248 4.814 -0.566 RESID 83 (P): CA 62.712 62.712 62.623 0.089 RESID 83 (P): CB 34.011 34.011 33.028 0.983 RESID 84 (A): N 121.827 121.827 119.690 2.137 RESID 84 (A): HA 3.969 3.969 4.302 -0.333 RESID 84 (A): CA 54.183 54.183 53.081 1.102 RESID 84 (A): CB 19.404 19.404 18.473 0.931 RESID 84 (A): H 8.198 8.198 8.462 -0.264 RESID 85 (D): N 114.049 114.049 118.738 -4.689 RESID 85 (D): HA 4.301 4.301 4.384 -0.083 RESID 85 (D): C 177.428 177.428 178.391 -0.963 RESID 85 (D): CA 55.777 55.777 56.898 -1.121 RESID 85 (D): CB 40.060 40.060 39.513 0.547 RESID 85 (D): H 8.008 8.008 8.904 -0.896 RESID 86 (V): N 116.790 116.790 115.493 1.297 RESID 86 (V): HA 3.841 3.841 3.737 0.104 RESID 86 (V): C 176.231 176.231 177.679 -1.448 RESID 86 (V): CA 65.332 65.332 65.048 0.284 RESID 86 (V): CB 32.123 32.123 31.360 0.763 RESID 86 (V): H 7.542 7.542 7.261 0.281 RESID 87 (I): N 107.529 107.529 119.675 -12.146 RESID 87 (I): HA 4.638 4.638 3.744 0.894 RESID 87 (I): C 178.026 178.026 177.912 0.114 RESID 87 (I): CA 59.806 59.806 63.771 -3.965 RESID 87 (I): CB 40.742 40.742 36.603 4.139 RESID 87 (I): H 7.310 7.310 8.502 -1.192 RESID 88 (S): N 116.004 116.004 115.196 0.808 RESID 88 (S): HA 4.566 4.566 4.325 0.241 RESID 88 (S): CA 61.760 61.760 60.820 0.940 RESID 88 (S): CB 62.391 62.391 63.731 -1.340 RESID 88 (S): H 7.827 7.827 8.196 -0.369 RESID 89 (H): HA 4.572 4.572 4.389 0.183 RESID 89 (H): CA 56.789 56.789 59.795 -3.006 RESID 89 (H): CB 30.527 30.527 29.671 0.856 RESID 90 (I): N 120.579 120.579 121.319 -0.740 RESID 90 (I): HA 3.512 3.512 3.721 -0.209 RESID 90 (I): CA 65.424 65.424 67.003 -1.579 RESID 90 (I): CB 34.176 34.176 35.839 -1.663 RESID 90 (I): H 7.764 7.764 8.168 -0.404 RESID 91 (P): HA 2.942 2.942 4.380 -1.438 RESID 91 (P): C 177.032 177.032 178.771 -1.739 RESID 91 (P): CA 66.842 66.842 65.934 0.908 RESID 91 (P): CB 31.206 31.206 31.385 -0.179 RESID 92 (V): N 114.379 114.379 119.204 -4.825 RESID 92 (V): HA 3.574 3.574 3.796 -0.222 RESID 92 (V): CA 65.900 65.900 65.746 0.154 RESID 92 (V): CB 31.600 31.600 31.866 -0.266 RESID 92 (V): H 6.497 6.497 7.684 -1.187 RESID 93 (L): N 120.522 120.522 119.379 1.143 RESID 93 (L): HA 4.227 4.227 4.244 -0.017 RESID 93 (L): C 180.251 180.251 178.185 2.066 RESID 93 (L): CA 57.838 57.838 58.182 -0.344 RESID 93 (L): CB 43.172 43.172 41.442 1.730 RESID 93 (L): H 7.460 7.460 7.765 -0.305 RESID 94 (C): N 117.195 117.195 118.845 -1.650 RESID 94 (C): HA 3.867 3.867 4.403 -0.536 RESID 94 (C): C 176.362 176.362 176.651 -0.289 RESID 94 (C): CA 65.379 65.379 62.606 2.773 RESID 94 (C): CB 26.344 26.344 27.092 -0.748 RESID 94 (C): H 8.335 8.335 8.143 0.192 RESID 95 (E): N 120.777 120.777 119.517 1.260 RESID 95 (E): HA 4.209 4.209 4.152 0.057 RESID 95 (E): CA 59.760 59.760 58.635 1.125 RESID 95 (E): CB 29.201 29.201 29.857 -0.656 RESID 95 (E): H 8.235 8.235 8.248 -0.013 RESID 96 (D): N 120.910 120.910 118.323 2.587 RESID 96 (D): HA 4.292 4.292 4.641 -0.349 RESID 96 (D): C 177.890 177.890 177.313 0.577 RESID 96 (D): CA 57.235 57.235 56.084 1.151 RESID 96 (D): CB 40.580 40.580 41.239 -0.659 RESID 96 (D): H 8.509 8.509 7.835 0.674 RESID 97 (H): N 115.923 115.923 118.672 -2.749 RESID 97 (H): HA 4.495 4.495 4.693 -0.198 RESID 97 (H): C 173.548 173.548 175.112 -1.564 RESID 97 (H): CA 57.290 57.290 55.746 1.544 RESID 97 (H): CB 29.997 29.997 32.616 -2.619 RESID 97 (H): H 7.635 7.635 8.003 -0.368 RESID 98 (S): N 114.634 114.634 113.467 1.167 RESID 98 (S): HA 4.489 4.489 4.098 0.391 RESID 98 (S): C 173.949 173.949 172.270 1.679 RESID 98 (S): CA 58.842 58.842 59.070 -0.228 RESID 98 (S): CB 61.396 61.396 62.265 -0.869 RESID 98 (S): H 7.888 7.888 8.007 -0.119 RESID 99 (V): N 123.090 123.090 123.975 -0.885 RESID 99 (V): HA 4.721 4.721 4.216 0.505 RESID 99 (V): CA 58.978 58.978 58.723 0.255 RESID 99 (V): CB 35.228 35.228 35.094 0.134 RESID 99 (V): H 8.590 8.590 7.861 0.729 RESID 100 (P): HA 4.263 4.263 4.099 0.164 RESID 100 (P): C 173.191 173.191 175.536 -2.345 RESID 100 (P): CA 63.427 63.427 62.548 0.879 RESID 100 (P): CB 31.863 31.863 32.041 -0.178 RESID 101 (Y): N 114.702 114.702 119.856 -5.154 RESID 101 (Y): HA 5.925 5.925 5.606 0.319 RESID 101 (Y): CA 53.501 53.501 55.337 -1.837 RESID 101 (Y): CB 41.793 41.793 41.550 0.243 RESID 101 (Y): H 6.243 6.243 7.386 -1.143 RESID 102 (I): N 111.885 111.885 115.461 -3.576 RESID 102 (I): HA 4.502 4.502 4.495 0.007 RESID 102 (I): C 172.358 172.358 174.132 -1.774 RESID 102 (I): CA 55.442 55.442 60.706 -5.264 RESID 102 (I): CB 43.124 43.124 42.680 0.444 RESID 102 (I): H 7.986 7.986 8.542 -0.556 RESID 103 (F): N 122.274 122.274 126.077 -3.803 RESID 103 (F): HA 5.087 5.087 4.990 0.097 RESID 103 (F): C 176.173 176.173 174.227 1.946 RESID 103 (F): CA 56.103 56.103 56.814 -0.711 RESID 103 (F): CB 39.891 39.891 40.312 -0.421 RESID 103 (F): H 8.108 8.108 8.452 -0.344 RESID 104 (I): N 114.613 114.613 122.524 -7.911 RESID 104 (I): HA 4.927 4.927 4.567 0.360 RESID 104 (I): CA 57.831 57.831 57.165 0.666 RESID 104 (I): CB 38.302 38.302 39.124 -0.822 RESID 104 (I): H 8.843 8.843 8.358 0.485 RESID 105 (P): HA 4.093 4.093 4.489 -0.396 RESID 105 (P): CA 66.439 66.439 63.268 3.171 RESID 105 (P): CB 32.879 32.879 32.565 0.314 RESID 106 (S): N 106.896 106.896 113.031 -6.135 RESID 106 (S): HA 5.227 5.227 4.508 0.719 RESID 106 (S): CA 55.373 55.373 60.501 -5.128 RESID 106 (S): CB 64.696 64.696 63.817 0.879 RESID 106 (S): H 7.548 7.548 8.551 -1.003 RESID 107 (K): N 119.881 119.881 121.946 -2.065 RESID 107 (K): HA 4.191 4.191 3.868 0.323 RESID 107 (K): CA 58.623 58.623 59.717 -1.094 RESID 107 (K): CB 30.957 30.957 31.218 -0.261 RESID 107 (K): H 8.328 8.328 8.549 -0.221 RESID 108 (Q): N 123.720 123.720 118.167 5.553 RESID 108 (Q): HA 4.013 4.013 4.184 -0.171 RESID 108 (Q): CA 58.621 58.621 58.894 -0.273 RESID 108 (Q): CB 28.331 28.331 27.931 0.400 RESID 108 (Q): H 8.543 8.543 8.252 0.291 RESID 109 (D): N 121.068 121.068 119.626 1.442 RESID 109 (D): HA 4.353 4.353 4.305 0.048 RESID 109 (D): CA 56.941 56.941 57.746 -0.805 RESID 109 (D): CB 40.403 40.403 40.534 -0.131 RESID 109 (D): H 7.998 7.998 8.478 -0.480 RESID 110 (L): N 120.670 120.670 119.528 1.142 RESID 110 (L): HA 3.967 3.967 4.188 -0.221 RESID 110 (L): C 178.753 178.753 179.484 -0.731 RESID 110 (L): CA 57.080 57.080 57.113 -0.033 RESID 110 (L): CB 41.235 41.235 40.828 0.407 RESID 110 (L): H 7.999 7.999 7.895 0.104 RESID 111 (G): N 105.512 105.512 107.094 -1.582 RESID 111 (G): C 175.517 175.517 176.260 -0.743 RESID 111 (G): CA 46.745 46.745 47.373 -0.628 RESID 111 (G): H 8.012 8.012 7.967 0.045 RESID 112 (A): N 122.891 122.891 125.180 -2.289 RESID 112 (A): HA 4.180 4.180 4.120 0.060 RESID 112 (A): CA 53.652 53.652 54.669 -1.017 RESID 112 (A): CB 18.482 18.482 18.369 0.113 RESID 112 (A): H 7.785 7.785 8.143 -0.358 RESID 113 (A): N 121.205 121.205 119.513 1.692 RESID 113 (A): HA 4.213 4.213 4.042 0.171 RESID 113 (A): CA 53.503 53.503 53.369 0.134 RESID 113 (A): CB 18.897 18.897 19.511 -0.614 RESID 113 (A): H 7.787 7.787 7.723 0.064 RESID 114 (G): N 104.082 104.082 102.412 1.670 RESID 114 (G): CA 44.764 44.764 44.964 -0.200 RESID 114 (G): H 7.756 7.756 7.747 0.009 RESID 115 (A): HA 4.061 4.061 4.787 -0.726 RESID 115 (A): CA 53.192 53.192 51.907 1.285 RESID 115 (A): CB 19.493 19.493 20.744 -1.251 RESID 116 (T): N 116.258 116.258 114.541 1.717 RESID 116 (T): CA 57.223 57.223 61.709 -4.486 RESID 116 (T): CB 64.784 64.784 68.622 -3.838 RESID 116 (T): H 8.121 8.121 8.000 0.121 RESID 118 (R): N 122.269 122.269 118.081 4.188 RESID 118 (R): H 8.128 8.128 7.918 0.210 RESID 120 (T): N 120.171 120.171 113.151 7.020 RESID 120 (T): C 172.729 172.729 173.437 -0.708 RESID 120 (T): H 8.127 8.127 8.215 -0.088 RESID 121 (S): N 115.808 115.808 114.735 1.073 RESID 121 (S): HA 4.280 4.280 4.543 -0.263 RESID 121 (S): CA 59.573 59.573 58.538 1.035 RESID 121 (S): CB 64.384 64.384 64.326 0.058 RESID 121 (S): H 7.045 7.045 8.426 -1.381 RESID 122 (V): N 115.790 115.790 116.706 -0.916 RESID 122 (V): HA 5.203 5.203 4.470 0.734 RESID 122 (V): CA 59.412 59.412 60.795 -1.383 RESID 122 (V): CB 32.729 32.729 33.187 -0.458 RESID 122 (V): H 7.082 7.082 7.337 -0.255 RESID 123 (V): N 119.313 119.313 126.736 -7.423 RESID 123 (V): HA 5.097 5.097 5.135 -0.038 RESID 123 (V): C 172.990 172.990 173.411 -0.421 RESID 123 (V): CA 58.925 58.925 59.436 -0.511 RESID 123 (V): CB 35.929 35.929 34.715 1.214 RESID 123 (V): H 8.948 8.948 8.257 0.691 RESID 124 (F): N 122.616 122.616 127.929 -5.313 RESID 124 (F): HA 5.641 5.641 5.511 0.130 RESID 124 (F): C 174.686 174.686 173.134 1.552 RESID 124 (F): CA 52.579 52.579 54.764 -2.185 RESID 124 (F): CB 42.392 42.392 42.423 -0.032 RESID 124 (F): H 9.065 9.065 9.048 0.017 RESID 125 (I): N 127.599 127.599 122.508 5.091 RESID 125 (I): HA 4.268 4.268 3.807 0.461 RESID 125 (I): C 173.652 173.652 175.005 -1.353 RESID 125 (I): CA 61.605 61.605 59.863 1.742 RESID 125 (I): CB 39.533 39.533 38.477 1.056 RESID 125 (I): H 9.498 9.498 8.835 0.663 RESID 126 (V): N 126.693 126.693 125.083 1.610 RESID 126 (V): HA 4.595 4.595 4.658 -0.063 RESID 126 (V): CA 58.380 58.380 59.035 -0.655 RESID 126 (V): CB 32.597 32.597 32.751 -0.154 RESID 126 (V): H 8.169 8.169 8.665 -0.496 RESID 127 (P): HA 4.044 4.044 4.406 -0.362 RESID 127 (P): CA 63.380 63.380 62.770 0.610 RESID 127 (P): CB 31.735 31.735 29.984 1.751 RESID 128 (G): N 108.589 108.589 113.788 -5.199 RESID 128 (G): CA 45.443 45.443 45.833 -0.390 RESID 128 (G): H 8.022 8.022 8.496 -0.474 RESID 129 (S): N 113.115 113.115 116.494 -3.379 RESID 129 (S): H 7.992 7.992 7.767 0.225 RESID 130 (N): N 120.738 120.738 120.600 0.138 RESID 130 (N): C 178.419 178.419 176.181 2.238 RESID 130 (N): CA 57.337 57.337 56.301 1.036 RESID 130 (N): CB 41.958 41.958 38.495 3.463 RESID 130 (N): H 8.313 8.313 8.798 -0.485 RESID 131 (K): N 119.159 119.159 117.230 1.929 RESID 131 (K): HA 4.021 4.021 4.321 -0.300 RESID 131 (K): CA 58.749 58.749 57.222 1.527 RESID 131 (K): CB 29.565 29.565 32.671 -3.106 RESID 131 (K): H 7.881 7.881 7.589 0.292 RESID 132 (K): N 117.399 117.399 121.029 -3.630 RESID 132 (K): CA 58.413 58.413 58.640 -0.227 RESID 132 (K): CB 30.694 30.694 32.141 -1.447 RESID 132 (K): H 7.765 7.765 8.203 -0.438 RESID 133 (K): N 119.160 119.160 117.201 1.959 RESID 133 (K): CA 58.266 58.266 58.710 -0.444 RESID 133 (K): CB 30.981 30.981 31.897 -0.916 RESID 133 (K): H 8.070 8.070 7.674 0.396 RESID 134 (D): N 120.602 120.602 119.455 1.147 RESID 134 (D): CA 55.586 55.586 53.155 2.431 RESID 134 (D): CB 41.898 41.898 40.868 1.030 RESID 134 (D): H 8.255 8.255 7.592 0.663 RESID 135 (G): N 108.785 108.785 107.930 0.855 RESID 135 (G): CA 45.536 45.536 44.682 0.854 RESID 135 (G): H 8.451 8.451 7.727 0.724 RESID 136 (K): N 120.171 120.171 119.682 0.489 RESID 136 (K): H 8.127 8.127 8.317 -0.190 RESID 137 (N): N 118.588 118.588 121.330 -2.742 RESID 137 (N): H 8.481 8.481 8.631 -0.150 RESID 138 (K): N 121.739 121.739 121.517 0.222 RESID 138 (K): HA 4.241 4.241 4.040 0.201 RESID 138 (K): CA 56.760 56.760 58.450 -1.690 RESID 138 (K): CB 32.691 32.691 31.626 1.065 RESID 138 (K): H 8.318 8.318 8.514 -0.196 RESID 139 (E): N 120.980 120.980 120.097 0.883 RESID 139 (E): CA 57.235 57.235 59.504 -2.269 RESID 139 (E): CB 29.893 29.893 29.141 0.752 RESID 139 (E): H 8.478 8.478 8.550 -0.072 RESID 142 (Y): N 119.214 119.214 119.187 0.027 RESID 142 (Y): HA 5.023 5.023 3.802 1.221 RESID 142 (Y): C 175.419 175.419 177.986 -2.567 RESID 142 (Y): CA 57.200 57.200 61.464 -4.264 RESID 142 (Y): CB 39.165 39.165 37.908 1.257 RESID 142 (Y): H 7.992 7.992 8.629 -0.637 RESID 143 (K): N 123.500 123.500 118.955 4.545 RESID 143 (K): HA 3.628 3.628 4.147 -0.519 RESID 143 (K): CA 59.619 59.619 59.905 -0.286 RESID 143 (K): CB 31.869 31.869 32.306 -0.437 RESID 143 (K): H 7.377 7.377 8.217 -0.840 RESID 144 (E): N 118.669 118.669 119.570 -0.901 RESID 144 (E): HA 4.735 4.735 4.001 0.734 RESID 144 (E): CA 59.865 59.865 59.425 0.440 RESID 144 (E): CB 29.004 29.004 29.108 -0.104 RESID 144 (E): H 8.583 8.583 8.198 0.385 RESID 145 (S): N 116.081 116.081 114.634 1.447 RESID 145 (S): HA 4.448 4.448 4.198 0.250 RESID 145 (S): CB 64.178 64.178 62.674 1.504 RESID 145 (S): H 8.117 8.117 7.794 0.323 RESID 146 (F): N 122.134 122.134 122.174 -0.040 RESID 146 (F): HA 4.022 4.022 4.150 -0.128 RESID 146 (F): C 175.751 175.751 177.868 -2.117 RESID 146 (F): CA 62.159 62.159 60.984 1.175 RESID 146 (F): CB 39.533 39.533 38.182 1.351 RESID 146 (F): H 8.553 8.553 7.939 0.614 RESID 147 (N): N 117.856 117.856 116.988 0.868 RESID 147 (N): HA 4.269 4.269 4.492 -0.223 RESID 147 (N): CA 55.881 55.881 56.280 -0.399 RESID 147 (N): CB 37.663 37.663 38.010 -0.347 RESID 147 (N): H 8.809 8.809 8.687 0.122 RESID 148 (E): N 119.708 119.708 120.328 -0.620 RESID 148 (E): HA 4.021 4.021 4.008 0.013 RESID 148 (E): CA 59.385 59.385 59.665 -0.280 RESID 148 (E): CB 29.784 29.784 29.586 0.198 RESID 148 (E): H 7.778 7.778 8.010 -0.232 RESID 149 (V): N 119.680 119.680 119.073 0.607 RESID 149 (V): HA 3.556 3.556 3.745 -0.189 RESID 149 (V): CA 66.625 66.625 66.672 -0.047 RESID 149 (V): CB 31.368 31.368 31.644 -0.276 RESID 149 (V): H 8.023 8.023 8.145 -0.122 RESID 150 (V): N 119.684 119.684 116.611 3.073 RESID 150 (V): HA 3.163 3.163 3.725 -0.562 RESID 150 (V): C 177.270 177.270 178.187 -0.917 RESID 150 (V): CA 67.984 67.984 66.113 1.871 RESID 150 (V): CB 30.848 30.848 31.424 -0.576 RESID 150 (V): H 8.480 8.480 8.126 0.354 RESID 151 (K): N 118.648 118.648 120.142 -1.494 RESID 151 (K): HA 4.027 4.027 4.054 -0.027 RESID 151 (K): CA 59.691 59.691 59.153 0.538 RESID 151 (K): CB 32.346 32.346 31.791 0.555 RESID 151 (K): H 7.584 7.584 8.277 -0.693 RESID 152 (E): N 120.177 120.177 120.147 0.030 RESID 152 (E): HA 4.046 4.046 4.036 0.010 RESID 152 (E): CA 59.932 59.932 59.587 0.345 RESID 152 (E): CB 29.663 29.663 29.812 -0.149 RESID 152 (E): H 7.528 7.528 7.806 -0.278 RESID 153 (V): N 120.413 120.413 120.036 0.377 RESID 153 (V): HA 3.421 3.421 3.879 -0.458 RESID 153 (V): CA 67.196 67.196 65.306 1.890 RESID 153 (V): CB 31.600 31.600 32.206 -0.606 RESID 153 (V): H 8.665 8.665 7.876 0.789 RESID 154 (Q): N 118.232 118.232 118.887 -0.655 RESID 154 (Q): HA 3.982 3.982 4.190 -0.208 RESID 154 (Q): CA 59.651 59.651 57.468 2.183 RESID 154 (Q): CB 28.478 28.478 29.291 -0.813 RESID 154 (Q): H 8.950 8.950 7.901 1.049 RESID 155 (A): N 120.568 120.568 121.540 -0.972 RESID 155 (A): HA 4.223 4.223 4.294 -0.071 RESID 155 (A): CA 55.071 55.071 52.615 2.455 RESID 155 (A): CB 17.952 17.952 19.570 -1.618 RESID 155 (A): H 7.486 7.486 7.922 -0.436 N HA C CA CB H RESID 38 (K): ----- -0.196 1.246 1.834 0.910 ----- RESID 39 (L): 1.102 0.174 -0.263 -0.885 -1.093 0.009 RESID 40 (N): 1.182 -0.330 -1.286 1.173 2.005 1.569 RESID 41 (K): -4.583 -0.017 0.020 0.581 0.111 -0.646 RESID 42 (K): -1.367 0.155 1.442 -0.155 1.054 -0.623 RESID 43 (V): 3.331 -0.520 ----- 0.798 -0.142 0.699 RESID 44 (L): -2.413 -0.321 ----- 0.450 -0.448 0.315 RESID 45 (K): 1.898 0.003 ----- 0.486 0.597 -0.453 RESID 46 (T): -1.261 0.837 -0.508 ----- -0.165 -0.180 RESID 47 (V): 0.233 -0.828 ----- 1.477 -0.414 0.511 RESID 48 (K): 3.081 0.218 1.003 0.678 0.323 0.189 RESID 49 (K): 0.478 -0.241 ----- 1.348 0.841 0.086 RESID 50 (A): -0.093 -0.794 ----- 0.032 0.809 0.171 RESID 51 (S): 2.430 0.548 1.625 0.076 -0.576 0.360 RESID 52 (K): 3.865 -0.113 -0.037 0.582 -0.513 -0.090 RESID 53 (A): -0.724 -0.059 -1.725 0.152 0.376 -0.359 RESID 54 (K): -4.107 0.097 ----- -0.063 -1.673 0.104 RESID 55 (N): 1.543 0.224 -0.703 -1.154 -0.030 0.294 RESID 56 (V): -3.221 0.819 2.027 0.507 0.688 0.111 RESID 57 (K): 1.130 0.036 0.726 1.105 -1.982 0.485 RESID 58 (R): 0.599 -0.080 0.382 0.692 2.057 0.423 RESID 59 (G): -0.487 ----- ----- -0.155 ----- -0.373 RESID 60 (V): -2.589 -0.592 -0.438 2.999 -0.027 -0.359 RESID 61 (K): -1.179 -0.096 1.611 0.240 0.031 -0.413 RESID 62 (E): -1.156 -0.220 ----- -0.363 0.531 1.044 RESID 63 (V): 3.062 0.456 ----- 2.104 0.094 0.265 RESID 64 (V): -1.518 -0.194 -0.305 1.223 0.611 0.469 RESID 65 (K): -2.700 0.012 ----- -0.091 0.401 -0.389 RESID 66 (A): -0.248 -0.033 0.137 0.448 0.993 -0.361 RESID 67 (L): -1.277 0.058 ----- 0.315 0.541 0.631 RESID 68 (R): -0.566 -0.098 ----- 1.036 -0.624 0.240 RESID 69 (K): 0.683 0.154 -0.786 -0.932 -0.348 -0.294 RESID 70 (G): 1.520 ----- ----- 0.152 ----- -0.406 RESID 71 (E): 1.254 -0.290 -0.657 2.141 -0.739 -0.275 RESID 72 (K): -3.877 0.829 -1.218 -3.696 2.222 0.810 RESID 73 (G): -8.877 ----- -2.119 1.085 ----- -1.216 RESID 74 (L): 4.376 0.141 -1.448 1.175 2.062 0.942 RESID 75 (V): 7.063 0.356 -1.020 0.193 0.017 -0.103 RESID 76 (V): -0.425 0.308 -1.100 0.025 1.342 -0.325 RESID 77 (I): -1.383 0.003 0.313 1.279 0.496 0.254 RESID 78 (A): 0.922 -0.711 -0.775 2.047 -1.062 -0.205 RESID 79 (G): -4.156 ----- -0.792 -0.418 ----- 0.252 RESID 80 (D): -1.801 -0.005 ----- -1.102 -2.408 0.557 RESID 81 (I): -1.140 -0.135 -1.522 -1.275 -1.562 -0.971 RESID 82 (W): -0.386 -0.680 ----- 0.250 3.251 -0.097 RESID 83 (P): ----- -0.566 ----- 0.089 0.983 ----- RESID 84 (A): 2.137 -0.333 ----- 1.102 0.931 -0.264 RESID 85 (D): -4.689 -0.083 -0.963 -1.121 0.547 -0.896 RESID 86 (V): 1.297 0.104 -1.448 0.284 0.763 0.281 RESID 87 (I): -12.146 0.894 0.114 -3.965 4.139 -1.192 RESID 88 (S): 0.808 0.241 ----- 0.940 -1.340 -0.369 RESID 89 (H): ----- 0.183 ----- -3.006 0.856 ----- RESID 90 (I): -0.740 -0.209 ----- -1.579 -1.663 -0.404 RESID 91 (P): ----- -1.438 -1.739 0.908 -0.179 ----- RESID 92 (V): -4.825 -0.222 ----- 0.154 -0.266 -1.187 RESID 93 (L): 1.143 -0.017 2.066 -0.344 1.730 -0.305 RESID 94 (C): -1.650 -0.536 -0.289 2.773 -0.748 0.192 RESID 95 (E): 1.260 0.057 ----- 1.125 -0.656 -0.013 RESID 96 (D): 2.587 -0.349 0.577 1.151 -0.659 0.674 RESID 97 (H): -2.749 -0.198 -1.564 1.544 -2.619 -0.368 RESID 98 (S): 1.167 0.391 1.679 -0.228 -0.869 -0.119 RESID 99 (V): -0.885 0.505 ----- 0.255 0.134 0.729 RESID 100 (P): ----- 0.164 -2.345 0.879 -0.178 ----- RESID 101 (Y): -5.154 0.319 ----- -1.837 0.243 -1.143 RESID 102 (I): -3.576 0.007 -1.774 -5.264 0.444 -0.556 RESID 103 (F): -3.803 0.097 1.946 -0.711 -0.421 -0.344 RESID 104 (I): -7.911 0.360 ----- 0.666 -0.822 0.485 RESID 105 (P): ----- -0.396 ----- 3.171 0.314 ----- RESID 106 (S): -6.135 0.719 ----- -5.128 0.879 -1.003 RESID 107 (K): -2.065 0.323 ----- -1.094 -0.261 -0.221 RESID 108 (Q): 5.553 -0.171 ----- -0.273 0.400 0.291 RESID 109 (D): 1.442 0.048 ----- -0.805 -0.131 -0.480 RESID 110 (L): 1.142 -0.221 -0.731 -0.033 0.407 0.104 RESID 111 (G): -1.582 ----- -0.743 -0.628 ----- 0.045 RESID 112 (A): -2.289 0.060 ----- -1.017 0.113 -0.358 RESID 113 (A): 1.692 0.171 ----- 0.134 -0.614 0.064 RESID 114 (G): 1.670 ----- ----- -0.200 ----- 0.009 RESID 115 (A): ----- -0.726 ----- 1.285 -1.251 ----- RESID 116 (T): 1.717 ----- ----- -4.486 -3.838 0.121 RESID 118 (R): 4.188 ----- ----- ----- ----- 0.210 RESID 120 (T): 7.020 ----- -0.708 ----- ----- -0.088 RESID 121 (S): 1.073 -0.263 ----- 1.035 0.058 -1.381 RESID 122 (V): -0.916 0.734 ----- -1.383 -0.458 -0.255 RESID 123 (V): -7.423 -0.038 -0.421 -0.511 1.214 0.691 RESID 124 (F): -5.313 0.130 1.552 -2.185 -0.032 0.017 RESID 125 (I): 5.091 0.461 -1.353 1.742 1.056 0.663 RESID 126 (V): 1.610 -0.063 ----- -0.655 -0.154 -0.496 RESID 127 (P): ----- -0.362 ----- 0.610 1.751 ----- RESID 128 (G): -5.199 ----- ----- -0.390 ----- -0.474 RESID 129 (S): -3.379 ----- ----- ----- ----- 0.225 RESID 130 (N): 0.138 ----- 2.238 1.036 3.463 -0.485 RESID 131 (K): 1.929 -0.300 ----- 1.527 -3.106 0.292 RESID 132 (K): -3.630 ----- ----- -0.227 -1.447 -0.438 RESID 133 (K): 1.959 ----- ----- -0.444 -0.916 0.396 RESID 134 (D): 1.147 ----- ----- 2.431 1.030 0.663 RESID 135 (G): 0.855 ----- ----- 0.854 ----- 0.724 RESID 136 (K): 0.489 ----- ----- ----- ----- -0.190 RESID 137 (N): -2.742 ----- ----- ----- ----- -0.150 RESID 138 (K): 0.222 0.201 ----- -1.690 1.065 -0.196 RESID 139 (E): 0.883 ----- ----- -2.269 0.752 -0.072 RESID 142 (Y): 0.027 1.221 -2.567 -4.264 1.257 -0.637 RESID 143 (K): 4.545 -0.519 ----- -0.286 -0.437 -0.840 RESID 144 (E): -0.901 0.734 ----- 0.440 -0.104 0.385 RESID 145 (S): 1.447 0.250 ----- ----- 1.504 0.323 RESID 146 (F): -0.040 -0.128 -2.117 1.175 1.351 0.614 RESID 147 (N): 0.868 -0.223 ----- -0.399 -0.347 0.122 RESID 148 (E): -0.620 0.013 ----- -0.280 0.198 -0.232 RESID 149 (V): 0.607 -0.189 ----- -0.047 -0.276 -0.122 RESID 150 (V): 3.073 -0.562 -0.917 1.871 -0.576 0.354 RESID 151 (K): -1.494 -0.027 ----- 0.538 0.555 -0.693 RESID 152 (E): 0.030 0.010 ----- 0.345 -0.149 -0.278 RESID 153 (V): 0.377 -0.458 ----- 1.890 -0.606 0.789 RESID 154 (Q): -0.655 -0.208 ----- 2.183 -0.813 1.049 RESID 155 (A): -0.972 -0.071 ----- 2.455 -1.618 -0.436 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 107 Average Difference: 0.410 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 112 Average Difference: -0.015 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 51 Average Difference: 0.307 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.588 ppm Count: 107 Average Difference: -0.077 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 101 Average Difference: -0.091 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 107 Average Difference: 0.041 +/- 0.547 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 121.345 2.690 RESID 37 (K): HA 4.064 4.064 4.506 -0.442 RESID 37 (K): H 7.786 7.786 8.359 -0.573 RESID 38 (K): HA 4.026 4.026 4.169 -0.143 RESID 38 (K): C 179.176 179.176 177.885 1.291 RESID 38 (K): CA 59.781 59.781 58.597 1.184 RESID 38 (K): CB 32.626 32.626 31.512 1.114 RESID 39 (L): N 122.003 122.003 122.250 -0.247 RESID 39 (L): HA 4.159 4.159 3.961 0.198 RESID 39 (L): C 178.232 178.232 177.829 0.403 RESID 39 (L): CA 57.470 57.470 58.822 -1.352 RESID 39 (L): CB 40.343 40.343 41.906 -1.563 RESID 39 (L): H 7.877 7.877 8.001 -0.124 RESID 40 (N): N 118.692 118.692 116.745 1.947 RESID 40 (N): HA 3.997 3.997 4.338 -0.341 RESID 40 (N): C 176.054 176.054 177.363 -1.309 RESID 40 (N): CA 57.622 57.622 56.209 1.413 RESID 40 (N): CB 40.113 40.113 37.416 2.697 RESID 40 (N): H 9.313 9.313 7.816 1.497 RESID 41 (K): N 115.497 115.497 121.429 -5.932 RESID 41 (K): HA 3.928 3.928 3.964 -0.036 RESID 41 (K): C 179.133 179.133 179.181 -0.048 RESID 41 (K): CA 59.909 59.909 59.325 0.584 RESID 41 (K): CB 32.256 32.256 31.951 0.305 RESID 41 (K): H 7.230 7.230 7.394 -0.164 RESID 42 (K): N 118.961 118.961 119.161 -0.200 RESID 42 (K): HA 4.040 4.040 4.029 0.011 RESID 42 (K): C 180.272 180.272 179.197 1.075 RESID 42 (K): CA 59.988 59.988 59.835 0.153 RESID 42 (K): CB 33.462 33.462 32.179 1.283 RESID 42 (K): H 7.367 7.367 8.246 -0.879 RESID 43 (V): N 122.400 122.400 119.929 2.471 RESID 43 (V): HA 3.303 3.303 3.893 -0.590 RESID 43 (V): CA 67.430 67.430 67.187 0.243 RESID 43 (V): CB 31.374 31.374 31.624 -0.250 RESID 43 (V): H 9.215 9.215 8.053 1.162 RESID 44 (L): N 119.626 119.626 121.096 -1.470 RESID 44 (L): HA 3.833 3.833 3.858 -0.025 RESID 44 (L): CA 58.453 58.453 58.621 -0.168 RESID 44 (L): CB 41.171 41.171 41.718 -0.547 RESID 44 (L): H 8.471 8.471 8.489 -0.018 RESID 45 (K): N 119.761 119.761 118.181 1.580 RESID 45 (K): HA 4.026 4.026 3.981 0.045 RESID 45 (K): CA 59.919 59.919 60.024 -0.105 RESID 45 (K): CB 32.430 32.430 32.257 0.173 RESID 45 (K): H 7.883 7.883 8.152 -0.269 RESID 46 (T): N 116.469 116.469 117.048 -0.579 RESID 46 (T): HA 4.339 4.339 3.910 0.429 RESID 46 (T): C 175.987 175.987 176.344 -0.357 RESID 46 (T): CB 68.013 68.013 68.130 -0.117 RESID 46 (T): H 7.805 7.805 8.142 -0.337 RESID 47 (V): N 121.907 121.907 120.742 1.165 RESID 47 (V): HA 3.232 3.232 3.895 -0.663 RESID 47 (V): CA 67.331 67.331 65.884 1.447 RESID 47 (V): CB 31.438 31.438 31.609 -0.171 RESID 47 (V): H 8.782 8.782 8.680 0.102 RESID 48 (K): N 122.393 122.393 118.857 3.536 RESID 48 (K): HA 4.258 4.258 4.068 0.190 RESID 48 (K): C 179.808 179.808 179.475 0.333 RESID 48 (K): CA 59.999 59.999 59.616 0.383 RESID 48 (K): CB 32.553 32.553 32.245 0.309 RESID 48 (K): H 8.171 8.171 7.970 0.201 RESID 49 (K): N 118.852 118.852 118.952 -0.100 RESID 49 (K): HA 3.973 3.973 4.144 -0.171 RESID 49 (K): CA 59.811 59.811 58.590 1.221 RESID 49 (K): CB 33.389 33.389 32.525 0.864 RESID 49 (K): H 7.941 7.941 7.959 -0.018 RESID 50 (A): N 122.047 122.047 121.823 0.224 RESID 50 (A): HA 3.496 3.496 4.272 -0.776 RESID 50 (A): CA 54.709 54.709 54.016 0.693 RESID 50 (A): CB 18.917 18.917 18.881 0.036 RESID 50 (A): H 8.544 8.544 7.970 0.574 RESID 51 (S): N 116.561 116.561 114.760 1.801 RESID 51 (S): HA 4.730 4.730 4.071 0.659 RESID 51 (S): C 178.560 178.560 176.735 1.825 RESID 51 (S): CA 61.680 61.680 61.648 0.032 RESID 51 (S): CB 62.551 62.551 62.784 -0.233 RESID 51 (S): H 8.551 8.551 8.421 0.130 RESID 52 (K): N 124.890 124.890 123.364 1.526 RESID 52 (K): HA 4.072 4.072 4.061 0.011 RESID 52 (K): C 177.377 177.377 177.031 0.346 RESID 52 (K): CA 58.931 58.931 58.040 0.891 RESID 52 (K): CB 31.961 31.961 31.878 0.083 RESID 52 (K): H 7.578 7.578 7.889 -0.311 RESID 53 (A): N 118.628 118.628 118.638 -0.010 RESID 53 (A): HA 4.285 4.285 4.352 -0.067 RESID 53 (A): C 175.061 175.061 176.705 -1.644 RESID 53 (A): CA 51.822 51.822 51.821 0.001 RESID 53 (A): CB 19.390 19.390 18.930 0.460 RESID 53 (A): H 7.112 7.112 7.531 -0.419 RESID 54 (K): N 111.984 111.984 116.481 -4.497 RESID 54 (K): HA 4.026 4.026 3.998 0.028 RESID 54 (K): CA 57.222 57.222 57.075 0.147 RESID 54 (K): CB 28.387 28.387 30.275 -1.888 RESID 54 (K): H 7.653 7.653 7.899 -0.246 RESID 55 (N): N 116.088 116.088 115.342 0.746 RESID 55 (N): HA 5.102 5.102 4.863 0.239 RESID 55 (N): C 172.975 172.975 174.288 -1.313 RESID 55 (N): CA 51.215 51.215 52.692 -1.477 RESID 55 (N): CB 40.316 40.316 39.299 1.017 RESID 55 (N): H 8.118 8.118 7.691 0.427 RESID 56 (V): N 114.959 114.959 118.275 -3.316 RESID 56 (V): HA 4.938 4.938 4.018 0.920 RESID 56 (V): C 175.409 175.409 173.860 1.549 RESID 56 (V): CA 60.901 60.901 60.390 0.511 RESID 56 (V): CB 35.368 35.368 34.249 1.119 RESID 56 (V): H 7.628 7.628 7.459 0.169 RESID 57 (K): N 126.485 126.485 127.676 -1.191 RESID 57 (K): HA 4.712 4.712 4.657 0.055 RESID 57 (K): C 175.394 175.394 174.549 0.845 RESID 57 (K): CA 54.485 54.485 53.361 1.124 RESID 57 (K): CB 33.669 33.669 35.917 -2.248 RESID 57 (K): H 8.987 8.987 8.664 0.323 RESID 58 (R): N 122.011 122.011 119.804 2.207 RESID 58 (R): HA 4.837 4.837 4.886 -0.049 RESID 58 (R): C 175.930 175.930 175.770 0.160 RESID 58 (R): CA 55.872 55.872 55.032 0.840 RESID 58 (R): CB 33.513 33.513 33.421 0.092 RESID 58 (R): H 9.024 9.024 8.551 0.473 RESID 59 (G): N 111.007 111.007 111.030 -0.023 RESID 59 (G): CA 44.790 44.790 44.374 0.416 RESID 59 (G): H 8.315 8.315 8.826 -0.511 RESID 60 (V): N 119.423 119.423 121.554 -2.131 RESID 60 (V): HA 3.156 3.156 3.562 -0.406 RESID 60 (V): C 176.562 176.562 176.484 0.078 RESID 60 (V): CA 68.037 68.037 64.949 3.088 RESID 60 (V): CB 32.050 32.050 32.047 0.003 RESID 60 (V): H 8.152 8.152 8.517 -0.365 RESID 61 (K): N 117.316 117.316 119.184 -1.868 RESID 61 (K): HA 3.919 3.919 4.087 -0.168 RESID 61 (K): C 180.130 180.130 178.816 1.314 RESID 61 (K): CA 60.157 60.157 59.140 1.017 RESID 61 (K): CB 32.041 32.041 31.901 0.140 RESID 61 (K): H 8.156 8.156 8.286 -0.130 RESID 62 (E): N 117.535 117.535 118.551 -1.016 RESID 62 (E): HA 3.961 3.961 4.260 -0.299 RESID 62 (E): CA 58.787 58.787 59.153 -0.366 RESID 62 (E): CB 29.843 29.843 29.036 0.807 RESID 62 (E): H 8.531 8.531 8.048 0.483 RESID 63 (V): N 120.589 120.589 117.395 3.194 RESID 63 (V): HA 3.498 3.498 2.550 0.948 RESID 63 (V): CA 68.099 68.099 65.847 2.252 RESID 63 (V): CB 31.376 31.376 31.290 0.086 RESID 63 (V): H 8.255 8.255 8.066 0.189 RESID 64 (V): N 118.570 118.570 119.977 -1.407 RESID 64 (V): HA 3.359 3.359 3.708 -0.349 RESID 64 (V): C 177.549 177.549 177.227 0.322 RESID 64 (V): CA 67.456 67.456 65.104 2.352 RESID 64 (V): CB 31.233 31.233 31.087 0.146 RESID 64 (V): H 8.535 8.535 8.049 0.486 RESID 65 (K): N 117.926 117.926 120.798 -2.872 RESID 65 (K): HA 3.875 3.875 3.954 -0.079 RESID 65 (K): CA 59.811 59.811 59.954 -0.143 RESID 65 (K): CB 32.715 32.715 32.316 0.399 RESID 65 (K): H 7.538 7.538 7.832 -0.294 RESID 66 (A): N 120.475 120.475 121.189 -0.714 RESID 66 (A): HA 4.071 4.071 4.161 -0.090 RESID 66 (A): C 179.596 179.596 179.397 0.199 RESID 66 (A): CA 55.051 55.051 54.810 0.241 RESID 66 (A): CB 18.901 18.901 18.257 0.644 RESID 66 (A): H 7.496 7.496 7.887 -0.391 RESID 67 (L): N 119.357 119.357 119.928 -0.571 RESID 67 (L): HA 3.854 3.854 3.719 0.135 RESID 67 (L): CA 57.859 57.859 57.475 0.384 RESID 67 (L): CB 42.442 42.442 41.798 0.644 RESID 67 (L): H 8.376 8.376 7.792 0.584 RESID 68 (R): N 116.045 116.045 116.807 -0.762 RESID 68 (R): HA 3.802 3.802 3.968 -0.166 RESID 68 (R): CA 59.306 59.306 58.201 1.105 RESID 68 (R): CB 29.759 29.759 30.366 -0.608 RESID 68 (R): H 8.091 8.091 7.775 0.316 RESID 69 (K): N 117.845 117.845 116.500 1.345 RESID 69 (K): HA 4.255 4.255 4.153 0.102 RESID 69 (K): C 176.831 176.831 177.604 -0.773 RESID 69 (K): CA 56.548 56.548 57.343 -0.795 RESID 69 (K): CB 32.710 32.710 33.326 -0.616 RESID 69 (K): H 7.616 7.616 7.817 -0.201 RESID 70 (G): N 106.783 106.783 105.083 1.700 RESID 70 (G): CA 45.537 45.537 44.943 0.594 RESID 70 (G): H 7.739 7.739 8.391 -0.652 RESID 71 (E): N 119.424 119.424 117.877 1.547 RESID 71 (E): HA 4.226 4.226 4.550 -0.324 RESID 71 (E): C 175.400 175.400 176.360 -0.960 RESID 71 (E): CA 57.414 57.414 55.370 2.044 RESID 71 (E): CB 29.442 29.442 30.374 -0.932 RESID 71 (E): H 7.698 7.698 7.831 -0.133 RESID 72 (K): N 118.290 118.290 122.203 -3.913 RESID 72 (K): HA 4.903 4.903 4.349 0.554 RESID 72 (K): C 175.809 175.809 176.277 -0.468 RESID 72 (K): CA 53.791 53.791 57.124 -3.333 RESID 72 (K): CB 34.781 34.781 32.511 2.270 RESID 72 (K): H 8.223 8.223 7.521 0.702 RESID 73 (G): N 104.682 104.682 109.020 -4.338 RESID 73 (G): C 171.884 171.884 173.893 -2.009 RESID 73 (G): CA 46.360 46.360 44.999 1.361 RESID 73 (G): H 7.217 7.217 8.253 -1.036 RESID 74 (L): N 125.372 125.372 122.424 2.948 RESID 74 (L): HA 4.994 4.994 4.898 0.096 RESID 74 (L): C 174.380 174.380 176.003 -1.623 RESID 74 (L): CA 54.363 54.363 53.486 0.877 RESID 74 (L): CB 47.028 47.028 42.654 4.375 RESID 74 (L): H 8.945 8.945 8.193 0.752 RESID 75 (V): N 130.967 130.967 125.501 5.466 RESID 75 (V): HA 4.644 4.644 4.293 0.351 RESID 75 (V): C 173.667 173.667 174.580 -0.913 RESID 75 (V): CA 62.273 62.273 62.227 0.046 RESID 75 (V): CB 32.591 32.591 32.928 -0.337 RESID 75 (V): H 8.551 8.551 8.568 -0.017 RESID 76 (V): N 127.493 127.493 127.178 0.315 RESID 76 (V): HA 4.660 4.660 4.363 0.297 RESID 76 (V): C 173.669 173.669 174.792 -1.123 RESID 76 (V): CA 60.899 60.899 61.216 -0.317 RESID 76 (V): CB 33.346 33.346 32.938 0.408 RESID 76 (V): H 8.804 8.804 9.061 -0.257 RESID 77 (I): N 125.646 125.646 127.154 -1.508 RESID 77 (I): HA 4.444 4.444 4.582 -0.138 RESID 77 (I): C 174.817 174.817 174.488 0.329 RESID 77 (I): CA 59.700 59.700 58.280 1.420 RESID 77 (I): CB 39.977 39.977 39.579 0.398 RESID 77 (I): H 8.613 8.613 8.831 -0.218 RESID 78 (A): N 128.691 128.691 128.899 -0.208 RESID 78 (A): HA 4.459 4.459 5.088 -0.629 RESID 78 (A): C 177.584 177.584 177.909 -0.325 RESID 78 (A): CA 52.372 52.372 50.052 2.320 RESID 78 (A): CB 19.504 19.504 20.326 -0.822 RESID 78 (A): H 8.565 8.565 7.805 0.760 RESID 79 (G): N 103.957 103.957 107.883 -3.926 RESID 79 (G): C 173.252 173.252 173.721 -0.469 RESID 79 (G): CA 45.764 45.764 45.913 -0.149 RESID 79 (G): H 9.083 9.083 8.387 0.696 RESID 80 (D): N 118.632 118.632 120.659 -2.027 RESID 80 (D): HA 4.918 4.918 4.870 0.048 RESID 80 (D): CA 52.689 52.689 53.004 -0.315 RESID 80 (D): CB 39.118 39.118 40.703 -1.585 RESID 80 (D): H 8.695 8.695 7.983 0.712 RESID 81 (I): N 117.935 117.935 119.642 -1.707 RESID 81 (I): HA 4.179 4.179 4.561 -0.382 RESID 81 (I): C 172.890 172.890 173.890 -1.000 RESID 81 (I): CA 59.242 59.242 60.135 -0.893 RESID 81 (I): CB 39.253 39.253 41.881 -2.628 RESID 81 (I): H 6.730 6.730 7.525 -0.795 RESID 82 (W): N 123.585 123.585 127.227 -3.642 RESID 82 (W): HA 4.587 4.587 5.204 -0.617 RESID 82 (W): CA 55.386 55.386 54.398 0.988 RESID 82 (W): CB 32.147 32.147 29.180 2.967 RESID 82 (W): H 7.804 7.804 8.447 -0.643 RESID 83 (P): HA 4.248 4.248 4.687 -0.439 RESID 83 (P): CA 62.712 62.712 62.172 0.540 RESID 83 (P): CB 34.011 34.011 32.473 1.538 RESID 84 (A): N 121.827 121.827 120.587 1.240 RESID 84 (A): HA 3.969 3.969 4.321 -0.352 RESID 84 (A): CA 54.183 54.183 52.802 1.381 RESID 84 (A): CB 19.404 19.404 18.781 0.623 RESID 84 (A): H 8.198 8.198 8.575 -0.377 RESID 85 (D): N 114.049 114.049 119.840 -5.791 RESID 85 (D): HA 4.301 4.301 4.332 -0.031 RESID 85 (D): C 177.428 177.428 177.983 -0.555 RESID 85 (D): CA 55.777 55.777 57.512 -1.735 RESID 85 (D): CB 40.060 40.060 40.262 -0.202 RESID 85 (D): H 8.008 8.008 8.713 -0.705 RESID 86 (V): N 116.790 116.790 120.126 -3.336 RESID 86 (V): HA 3.841 3.841 3.662 0.179 RESID 86 (V): C 176.231 176.231 176.976 -0.745 RESID 86 (V): CA 65.332 65.332 65.256 0.076 RESID 86 (V): CB 32.123 32.123 31.970 0.153 RESID 86 (V): H 7.542 7.542 7.531 0.011 RESID 87 (I): N 107.529 107.529 119.911 -12.382 RESID 87 (I): HA 4.638 4.638 3.601 1.037 RESID 87 (I): C 178.026 178.026 177.463 0.563 RESID 87 (I): CA 59.806 59.806 64.789 -4.983 RESID 87 (I): CB 40.742 40.742 37.742 3.000 RESID 87 (I): H 7.310 7.310 8.455 -1.145 RESID 88 (S): N 116.004 116.004 114.300 1.704 RESID 88 (S): HA 4.566 4.566 4.349 0.217 RESID 88 (S): CA 61.760 61.760 60.903 0.857 RESID 88 (S): CB 62.391 62.391 63.691 -1.300 RESID 88 (S): H 7.827 7.827 7.900 -0.073 RESID 89 (H): HA 4.572 4.572 4.375 0.197 RESID 89 (H): CA 56.789 56.789 59.448 -2.659 RESID 89 (H): CB 30.527 30.527 29.886 0.641 RESID 90 (I): N 120.579 120.579 121.267 -0.688 RESID 90 (I): HA 3.512 3.512 3.738 -0.226 RESID 90 (I): CA 65.424 65.424 66.977 -1.552 RESID 90 (I): CB 34.176 34.176 35.853 -1.677 RESID 90 (I): H 7.764 7.764 8.157 -0.393 RESID 91 (P): HA 2.942 2.942 4.370 -1.428 RESID 91 (P): C 177.032 177.032 178.769 -1.737 RESID 91 (P): CA 66.842 66.842 65.893 0.949 RESID 91 (P): CB 31.206 31.206 31.380 -0.174 RESID 92 (V): N 114.379 114.379 118.860 -4.481 RESID 92 (V): HA 3.574 3.574 3.748 -0.174 RESID 92 (V): CA 65.900 65.900 66.006 -0.106 RESID 92 (V): CB 31.600 31.600 31.759 -0.160 RESID 92 (V): H 6.497 6.497 7.632 -1.135 RESID 93 (L): N 120.522 120.522 119.640 0.882 RESID 93 (L): HA 4.227 4.227 4.138 0.089 RESID 93 (L): C 180.251 180.251 178.219 2.032 RESID 93 (L): CA 57.838 57.838 58.046 -0.208 RESID 93 (L): CB 43.172 43.172 41.221 1.951 RESID 93 (L): H 7.460 7.460 7.619 -0.159 RESID 94 (C): N 117.195 117.195 118.332 -1.137 RESID 94 (C): HA 3.867 3.867 4.347 -0.480 RESID 94 (C): C 176.362 176.362 176.605 -0.243 RESID 94 (C): CA 65.379 65.379 62.851 2.528 RESID 94 (C): CB 26.344 26.344 27.990 -1.646 RESID 94 (C): H 8.335 8.335 8.038 0.297 RESID 95 (E): N 120.777 120.777 118.928 1.849 RESID 95 (E): HA 4.209 4.209 4.090 0.119 RESID 95 (E): CA 59.760 59.760 58.649 1.111 RESID 95 (E): CB 29.201 29.201 29.699 -0.498 RESID 95 (E): H 8.235 8.235 8.208 0.027 RESID 96 (D): N 120.910 120.910 118.102 2.808 RESID 96 (D): HA 4.292 4.292 4.539 -0.247 RESID 96 (D): C 177.890 177.890 177.529 0.361 RESID 96 (D): CA 57.235 57.235 55.792 1.443 RESID 96 (D): CB 40.580 40.580 41.378 -0.798 RESID 96 (D): H 8.509 8.509 7.782 0.727 RESID 97 (H): N 115.923 115.923 117.787 -1.864 RESID 97 (H): HA 4.495 4.495 4.860 -0.365 RESID 97 (H): C 173.548 173.548 174.473 -0.925 RESID 97 (H): CA 57.290 57.290 55.605 1.685 RESID 97 (H): CB 29.997 29.997 32.046 -2.049 RESID 97 (H): H 7.635 7.635 7.889 -0.254 RESID 98 (S): N 114.634 114.634 113.981 0.653 RESID 98 (S): HA 4.489 4.489 4.133 0.356 RESID 98 (S): C 173.949 173.949 171.795 2.154 RESID 98 (S): CA 58.842 58.842 59.074 -0.232 RESID 98 (S): CB 61.396 61.396 62.482 -1.086 RESID 98 (S): H 7.888 7.888 8.008 -0.120 RESID 99 (V): N 123.090 123.090 122.469 0.621 RESID 99 (V): HA 4.721 4.721 4.425 0.296 RESID 99 (V): CA 58.978 58.978 58.773 0.205 RESID 99 (V): CB 35.228 35.228 34.850 0.378 RESID 99 (V): H 8.590 8.590 7.947 0.643 RESID 100 (P): HA 4.263 4.263 4.092 0.171 RESID 100 (P): C 173.191 173.191 175.213 -2.022 RESID 100 (P): CA 63.427 63.427 62.550 0.877 RESID 100 (P): CB 31.863 31.863 32.089 -0.226 RESID 101 (Y): N 114.702 114.702 118.332 -3.630 RESID 101 (Y): HA 5.925 5.925 5.667 0.258 RESID 101 (Y): CA 53.501 53.501 54.850 -1.349 RESID 101 (Y): CB 41.793 41.793 41.703 0.090 RESID 101 (Y): H 6.243 6.243 7.724 -1.481 RESID 102 (I): N 111.885 111.885 119.124 -7.239 RESID 102 (I): HA 4.502 4.502 4.532 -0.030 RESID 102 (I): C 172.358 172.358 174.209 -1.851 RESID 102 (I): CA 55.442 55.442 60.416 -4.974 RESID 102 (I): CB 43.124 43.124 42.575 0.549 RESID 102 (I): H 7.986 7.986 8.317 -0.331 RESID 103 (F): N 122.274 122.274 129.002 -6.728 RESID 103 (F): HA 5.087 5.087 5.316 -0.229 RESID 103 (F): C 176.173 176.173 174.841 1.332 RESID 103 (F): CA 56.103 56.103 56.497 -0.394 RESID 103 (F): CB 39.891 39.891 39.971 -0.080 RESID 103 (F): H 8.108 8.108 8.600 -0.492 RESID 104 (I): N 114.613 114.613 123.233 -8.620 RESID 104 (I): HA 4.927 4.927 4.475 0.452 RESID 104 (I): CA 57.831 57.831 57.677 0.154 RESID 104 (I): CB 38.302 38.302 41.510 -3.208 RESID 104 (I): H 8.843 8.843 8.452 0.391 RESID 105 (P): HA 4.093 4.093 4.449 -0.356 RESID 105 (P): CA 66.439 66.439 62.876 3.563 RESID 105 (P): CB 32.879 32.879 29.379 3.500 RESID 106 (S): N 106.896 106.896 114.906 -8.010 RESID 106 (S): HA 5.227 5.227 4.618 0.609 RESID 106 (S): CA 55.373 55.373 57.108 -1.735 RESID 106 (S): CB 64.696 64.696 63.859 0.837 RESID 106 (S): H 7.548 7.548 8.406 -0.858 RESID 107 (K): N 119.881 119.881 120.493 -0.612 RESID 107 (K): HA 4.191 4.191 3.869 0.322 RESID 107 (K): CA 58.623 58.623 59.564 -0.941 RESID 107 (K): CB 30.957 30.957 31.584 -0.627 RESID 107 (K): H 8.328 8.328 8.297 0.031 RESID 108 (Q): N 123.720 123.720 118.480 5.240 RESID 108 (Q): HA 4.013 4.013 4.017 -0.004 RESID 108 (Q): CA 58.621 58.621 58.983 -0.362 RESID 108 (Q): CB 28.331 28.331 28.284 0.047 RESID 108 (Q): H 8.543 8.543 8.556 -0.013 RESID 109 (D): N 121.068 121.068 120.485 0.583 RESID 109 (D): HA 4.353 4.353 4.337 0.016 RESID 109 (D): CA 56.941 56.941 56.734 0.207 RESID 109 (D): CB 40.403 40.403 39.861 0.542 RESID 109 (D): H 7.998 7.998 8.374 -0.376 RESID 110 (L): N 120.670 120.670 120.911 -0.241 RESID 110 (L): HA 3.967 3.967 3.939 0.028 RESID 110 (L): C 178.753 178.753 179.384 -0.631 RESID 110 (L): CA 57.080 57.080 58.207 -1.127 RESID 110 (L): CB 41.235 41.235 41.588 -0.353 RESID 110 (L): H 7.999 7.999 8.580 -0.581 RESID 111 (G): N 105.512 105.512 105.969 -0.457 RESID 111 (G): C 175.517 175.517 175.664 -0.147 RESID 111 (G): CA 46.745 46.745 47.131 -0.386 RESID 111 (G): H 8.012 8.012 8.154 -0.142 RESID 112 (A): N 122.891 122.891 124.379 -1.488 RESID 112 (A): HA 4.180 4.180 4.198 -0.018 RESID 112 (A): CA 53.652 53.652 54.497 -0.845 RESID 112 (A): CB 18.482 18.482 18.387 0.095 RESID 112 (A): H 7.785 7.785 7.891 -0.106 RESID 113 (A): N 121.205 121.205 120.223 0.982 RESID 113 (A): HA 4.213 4.213 4.067 0.146 RESID 113 (A): CA 53.503 53.503 54.397 -0.894 RESID 113 (A): CB 18.897 18.897 18.968 -0.071 RESID 113 (A): H 7.787 7.787 8.266 -0.479 RESID 114 (G): N 104.082 104.082 104.988 -0.906 RESID 114 (G): CA 44.764 44.764 44.867 -0.103 RESID 114 (G): H 7.756 7.756 8.010 -0.254 RESID 115 (A): HA 4.061 4.061 4.541 -0.480 RESID 115 (A): CA 53.192 53.192 51.780 1.412 RESID 115 (A): CB 19.493 19.493 20.364 -0.871 RESID 116 (T): N 116.258 116.258 115.800 0.458 RESID 116 (T): CA 57.223 57.223 63.358 -6.135 RESID 116 (T): CB 64.784 64.784 68.838 -4.054 RESID 116 (T): H 8.121 8.121 8.445 -0.324 RESID 118 (R): N 122.269 122.269 120.102 2.167 RESID 118 (R): H 8.128 8.128 7.918 0.210 RESID 120 (T): N 120.171 120.171 117.370 2.801 RESID 120 (T): C 172.729 172.729 174.766 -2.037 RESID 120 (T): H 8.127 8.127 8.207 -0.080 RESID 121 (S): N 115.808 115.808 117.736 -1.928 RESID 121 (S): HA 4.280 4.280 4.509 -0.229 RESID 121 (S): CA 59.573 59.573 59.343 0.230 RESID 121 (S): CB 64.384 64.384 63.803 0.581 RESID 121 (S): H 7.045 7.045 8.760 -1.715 RESID 122 (V): N 115.790 115.790 118.539 -2.749 RESID 122 (V): HA 5.203 5.203 4.823 0.380 RESID 122 (V): CA 59.412 59.412 58.757 0.655 RESID 122 (V): CB 32.729 32.729 31.648 1.081 RESID 122 (V): H 7.082 7.082 7.474 -0.392 RESID 123 (V): N 119.313 119.313 123.201 -3.888 RESID 123 (V): HA 5.097 5.097 5.046 0.051 RESID 123 (V): C 172.990 172.990 173.852 -0.862 RESID 123 (V): CA 58.925 58.925 60.228 -1.303 RESID 123 (V): CB 35.929 35.929 35.123 0.806 RESID 123 (V): H 8.948 8.948 8.434 0.514 RESID 124 (F): N 122.616 122.616 124.720 -2.104 RESID 124 (F): HA 5.641 5.641 5.584 0.057 RESID 124 (F): C 174.686 174.686 173.665 1.021 RESID 124 (F): CA 52.579 52.579 54.304 -1.725 RESID 124 (F): CB 42.392 42.392 42.395 -0.003 RESID 124 (F): H 9.065 9.065 9.036 0.029 RESID 125 (I): N 127.599 127.599 122.996 4.603 RESID 125 (I): HA 4.268 4.268 4.032 0.236 RESID 125 (I): C 173.652 173.652 175.185 -1.533 RESID 125 (I): CA 61.605 61.605 60.651 0.954 RESID 125 (I): CB 39.533 39.533 38.395 1.138 RESID 125 (I): H 9.498 9.498 9.198 0.300 RESID 126 (V): N 126.693 126.693 125.300 1.393 RESID 126 (V): HA 4.595 4.595 4.685 -0.090 RESID 126 (V): CA 58.380 58.380 58.855 -0.475 RESID 126 (V): CB 32.597 32.597 32.567 0.030 RESID 126 (V): H 8.169 8.169 8.558 -0.389 RESID 127 (P): HA 4.044 4.044 4.406 -0.362 RESID 127 (P): CA 63.380 63.380 63.124 0.256 RESID 127 (P): CB 31.735 31.735 30.582 1.153 RESID 128 (G): N 108.589 108.589 114.113 -5.524 RESID 128 (G): CA 45.443 45.443 45.911 -0.468 RESID 128 (G): H 8.022 8.022 8.488 -0.466 RESID 129 (S): N 113.115 113.115 117.501 -4.386 RESID 129 (S): H 7.992 7.992 8.099 -0.107 RESID 130 (N): N 120.738 120.738 120.168 0.570 RESID 130 (N): C 178.419 178.419 176.040 2.379 RESID 130 (N): CA 57.337 57.337 55.954 1.383 RESID 130 (N): CB 41.958 41.958 38.557 3.401 RESID 130 (N): H 8.313 8.313 8.958 -0.645 RESID 131 (K): N 119.159 119.159 117.124 2.035 RESID 131 (K): HA 4.021 4.021 4.230 -0.209 RESID 131 (K): CA 58.749 58.749 57.594 1.155 RESID 131 (K): CB 29.565 29.565 32.403 -2.838 RESID 131 (K): H 7.881 7.881 8.206 -0.325 RESID 132 (K): N 117.399 117.399 119.306 -1.907 RESID 132 (K): CA 58.413 58.413 58.332 0.081 RESID 132 (K): CB 30.694 30.694 31.681 -0.987 RESID 132 (K): H 7.765 7.765 7.772 -0.007 RESID 133 (K): N 119.160 119.160 117.030 2.130 RESID 133 (K): CA 58.266 58.266 58.518 -0.252 RESID 133 (K): CB 30.981 30.981 31.903 -0.922 RESID 133 (K): H 8.070 8.070 7.702 0.368 RESID 134 (D): N 120.602 120.602 115.673 4.929 RESID 134 (D): CA 55.586 55.586 53.100 2.486 RESID 134 (D): CB 41.898 41.898 41.863 0.035 RESID 134 (D): H 8.255 8.255 7.750 0.505 RESID 135 (G): N 108.785 108.785 109.784 -0.999 RESID 135 (G): CA 45.536 45.536 45.353 0.183 RESID 135 (G): H 8.451 8.451 8.135 0.316 RESID 136 (K): N 120.171 120.171 119.879 0.292 RESID 136 (K): H 8.127 8.127 7.948 0.179 RESID 137 (N): N 118.588 118.588 118.372 0.216 RESID 137 (N): H 8.481 8.481 8.319 0.162 RESID 138 (K): N 121.739 121.739 114.091 7.648 RESID 138 (K): HA 4.241 4.241 3.873 0.368 RESID 138 (K): CA 56.760 56.760 57.448 -0.688 RESID 138 (K): CB 32.691 32.691 30.779 1.912 RESID 138 (K): H 8.318 8.318 8.415 -0.097 RESID 139 (E): N 120.980 120.980 118.892 2.088 RESID 139 (E): CA 57.235 57.235 59.385 -2.150 RESID 139 (E): CB 29.893 29.893 29.372 0.521 RESID 139 (E): H 8.478 8.478 8.866 -0.388 RESID 142 (Y): N 119.214 119.214 122.324 -3.110 RESID 142 (Y): HA 5.023 5.023 3.808 1.215 RESID 142 (Y): C 175.419 175.419 177.079 -1.660 RESID 142 (Y): CA 57.200 57.200 61.626 -4.426 RESID 142 (Y): CB 39.165 39.165 38.149 1.016 RESID 142 (Y): H 7.992 7.992 8.502 -0.510 RESID 143 (K): N 123.500 123.500 118.834 4.666 RESID 143 (K): HA 3.628 3.628 3.635 -0.007 RESID 143 (K): CA 59.619 59.619 59.017 0.602 RESID 143 (K): CB 31.869 31.869 32.321 -0.452 RESID 143 (K): H 7.377 7.377 7.991 -0.614 RESID 144 (E): N 118.669 118.669 120.353 -1.684 RESID 144 (E): HA 4.735 4.735 4.056 0.679 RESID 144 (E): CA 59.865 59.865 59.214 0.651 RESID 144 (E): CB 29.004 29.004 29.102 -0.098 RESID 144 (E): H 8.583 8.583 8.252 0.331 RESID 145 (S): N 116.081 116.081 115.802 0.279 RESID 145 (S): HA 4.448 4.448 4.304 0.144 RESID 145 (S): CB 64.178 64.178 63.370 0.808 RESID 145 (S): H 8.117 8.117 8.001 0.116 RESID 146 (F): N 122.134 122.134 122.766 -0.632 RESID 146 (F): HA 4.022 4.022 4.051 -0.029 RESID 146 (F): C 175.751 175.751 177.554 -1.803 RESID 146 (F): CA 62.159 62.159 60.628 1.531 RESID 146 (F): CB 39.533 39.533 37.950 1.583 RESID 146 (F): H 8.553 8.553 8.285 0.268 RESID 147 (N): N 117.856 117.856 116.949 0.907 RESID 147 (N): HA 4.269 4.269 4.352 -0.083 RESID 147 (N): CA 55.881 55.881 56.229 -0.348 RESID 147 (N): CB 37.663 37.663 37.947 -0.284 RESID 147 (N): H 8.809 8.809 8.581 0.228 RESID 148 (E): N 119.708 119.708 120.661 -0.953 RESID 148 (E): HA 4.021 4.021 4.019 0.002 RESID 148 (E): CA 59.385 59.385 59.570 -0.185 RESID 148 (E): CB 29.784 29.784 29.651 0.133 RESID 148 (E): H 7.778 7.778 7.819 -0.041 RESID 149 (V): N 119.680 119.680 120.049 -0.369 RESID 149 (V): HA 3.556 3.556 3.754 -0.198 RESID 149 (V): CA 66.625 66.625 66.823 -0.198 RESID 149 (V): CB 31.368 31.368 31.635 -0.267 RESID 149 (V): H 8.023 8.023 8.259 -0.236 RESID 150 (V): N 119.684 119.684 117.258 2.426 RESID 150 (V): HA 3.163 3.163 3.686 -0.523 RESID 150 (V): C 177.270 177.270 178.054 -0.784 RESID 150 (V): CA 67.984 67.984 65.590 2.394 RESID 150 (V): CB 30.848 30.848 30.504 0.344 RESID 150 (V): H 8.480 8.480 8.509 -0.029 RESID 151 (K): N 118.648 118.648 120.313 -1.665 RESID 151 (K): HA 4.027 4.027 4.047 -0.020 RESID 151 (K): CA 59.691 59.691 58.926 0.765 RESID 151 (K): CB 32.346 32.346 31.797 0.549 RESID 151 (K): H 7.584 7.584 7.991 -0.407 RESID 152 (E): N 120.177 120.177 120.474 -0.297 RESID 152 (E): HA 4.046 4.046 4.016 0.030 RESID 152 (E): CA 59.932 59.932 59.611 0.321 RESID 152 (E): CB 29.663 29.663 29.779 -0.116 RESID 152 (E): H 7.528 7.528 7.928 -0.400 RESID 153 (V): N 120.413 120.413 119.464 0.949 RESID 153 (V): HA 3.421 3.421 3.851 -0.430 RESID 153 (V): CA 67.196 67.196 65.943 1.253 RESID 153 (V): CB 31.600 31.600 31.829 -0.229 RESID 153 (V): H 8.665 8.665 8.027 0.638 RESID 154 (Q): N 118.232 118.232 119.961 -1.729 RESID 154 (Q): HA 3.982 3.982 4.126 -0.144 RESID 154 (Q): CA 59.651 59.651 58.310 1.341 RESID 154 (Q): CB 28.478 28.478 29.069 -0.591 RESID 154 (Q): H 8.950 8.950 7.853 1.097 RESID 155 (A): N 120.568 120.568 121.522 -0.954 RESID 155 (A): HA 4.223 4.223 4.278 -0.055 RESID 155 (A): CA 55.071 55.071 52.724 2.347 RESID 155 (A): CB 17.952 17.952 19.627 -1.675 RESID 155 (A): H 7.486 7.486 7.918 -0.432 N HA C CA CB H RESID 38 (K): ----- -0.143 1.291 1.184 1.114 ----- RESID 39 (L): -0.247 0.198 0.403 -1.352 -1.563 -0.124 RESID 40 (N): 1.947 -0.341 -1.309 1.413 2.697 1.497 RESID 41 (K): -5.932 -0.036 -0.048 0.584 0.305 -0.164 RESID 42 (K): -0.200 0.011 1.075 0.153 1.283 -0.879 RESID 43 (V): 2.471 -0.590 ----- 0.243 -0.250 1.162 RESID 44 (L): -1.470 -0.025 ----- -0.168 -0.547 -0.018 RESID 45 (K): 1.580 0.045 ----- -0.105 0.173 -0.269 RESID 46 (T): -0.579 0.429 -0.357 ----- -0.117 -0.337 RESID 47 (V): 1.165 -0.663 ----- 1.447 -0.171 0.102 RESID 48 (K): 3.536 0.190 0.333 0.383 0.309 0.201 RESID 49 (K): -0.100 -0.171 ----- 1.221 0.864 -0.018 RESID 50 (A): 0.224 -0.776 ----- 0.693 0.036 0.574 RESID 51 (S): 1.801 0.659 1.825 0.032 -0.233 0.130 RESID 52 (K): 1.526 0.011 0.346 0.891 0.083 -0.311 RESID 53 (A): -0.010 -0.067 -1.644 0.001 0.460 -0.419 RESID 54 (K): -4.497 0.028 ----- 0.147 -1.888 -0.246 RESID 55 (N): 0.746 0.239 -1.313 -1.477 1.017 0.427 RESID 56 (V): -3.316 0.920 1.549 0.511 1.119 0.169 RESID 57 (K): -1.191 0.055 0.845 1.124 -2.248 0.323 RESID 58 (R): 2.207 -0.049 0.160 0.840 0.092 0.473 RESID 59 (G): -0.023 ----- ----- 0.416 ----- -0.511 RESID 60 (V): -2.131 -0.406 0.078 3.088 0.003 -0.365 RESID 61 (K): -1.868 -0.168 1.314 1.017 0.140 -0.130 RESID 62 (E): -1.016 -0.299 ----- -0.366 0.807 0.483 RESID 63 (V): 3.194 0.948 ----- 2.252 0.086 0.189 RESID 64 (V): -1.407 -0.349 0.322 2.352 0.146 0.486 RESID 65 (K): -2.872 -0.079 ----- -0.143 0.399 -0.294 RESID 66 (A): -0.714 -0.090 0.199 0.241 0.644 -0.391 RESID 67 (L): -0.571 0.135 ----- 0.384 0.644 0.584 RESID 68 (R): -0.762 -0.166 ----- 1.105 -0.608 0.316 RESID 69 (K): 1.345 0.102 -0.773 -0.795 -0.616 -0.201 RESID 70 (G): 1.700 ----- ----- 0.594 ----- -0.652 RESID 71 (E): 1.547 -0.324 -0.960 2.044 -0.932 -0.133 RESID 72 (K): -3.913 0.554 -0.468 -3.333 2.270 0.702 RESID 73 (G): -4.338 ----- -2.009 1.361 ----- -1.036 RESID 74 (L): 2.948 0.096 -1.623 0.877 4.375 0.752 RESID 75 (V): 5.466 0.351 -0.913 0.046 -0.337 -0.017 RESID 76 (V): 0.315 0.297 -1.123 -0.317 0.408 -0.257 RESID 77 (I): -1.508 -0.138 0.329 1.420 0.398 -0.218 RESID 78 (A): -0.208 -0.629 -0.325 2.320 -0.822 0.760 RESID 79 (G): -3.926 ----- -0.469 -0.149 ----- 0.696 RESID 80 (D): -2.027 0.048 ----- -0.315 -1.585 0.712 RESID 81 (I): -1.707 -0.382 -1.000 -0.893 -2.628 -0.795 RESID 82 (W): -3.642 -0.617 ----- 0.988 2.967 -0.643 RESID 83 (P): ----- -0.439 ----- 0.540 1.538 ----- RESID 84 (A): 1.240 -0.352 ----- 1.381 0.623 -0.377 RESID 85 (D): -5.791 -0.031 -0.555 -1.735 -0.202 -0.705 RESID 86 (V): -3.336 0.179 -0.745 0.076 0.153 0.011 RESID 87 (I): -12.382 1.037 0.563 -4.983 3.000 -1.145 RESID 88 (S): 1.704 0.217 ----- 0.857 -1.300 -0.073 RESID 89 (H): ----- 0.197 ----- -2.659 0.641 ----- RESID 90 (I): -0.688 -0.226 ----- -1.552 -1.677 -0.393 RESID 91 (P): ----- -1.428 -1.737 0.949 -0.174 ----- RESID 92 (V): -4.481 -0.174 ----- -0.106 -0.160 -1.135 RESID 93 (L): 0.882 0.089 2.032 -0.208 1.951 -0.159 RESID 94 (C): -1.137 -0.480 -0.243 2.528 -1.646 0.297 RESID 95 (E): 1.849 0.119 ----- 1.111 -0.498 0.027 RESID 96 (D): 2.808 -0.247 0.361 1.443 -0.798 0.727 RESID 97 (H): -1.864 -0.365 -0.925 1.685 -2.049 -0.254 RESID 98 (S): 0.653 0.356 2.154 -0.232 -1.086 -0.120 RESID 99 (V): 0.621 0.296 ----- 0.205 0.378 0.643 RESID 100 (P): ----- 0.171 -2.022 0.877 -0.226 ----- RESID 101 (Y): -3.630 0.258 ----- -1.349 0.090 -1.481 RESID 102 (I): -7.239 -0.030 -1.851 -4.974 0.549 -0.331 RESID 103 (F): -6.728 -0.229 1.332 -0.394 -0.080 -0.492 RESID 104 (I): -8.620 0.452 ----- 0.154 -3.208 0.391 RESID 105 (P): ----- -0.356 ----- 3.563 3.500 ----- RESID 106 (S): -8.010 0.609 ----- -1.735 0.837 -0.858 RESID 107 (K): -0.612 0.322 ----- -0.941 -0.627 0.031 RESID 108 (Q): 5.240 -0.004 ----- -0.362 0.047 -0.013 RESID 109 (D): 0.583 0.016 ----- 0.207 0.542 -0.376 RESID 110 (L): -0.241 0.028 -0.631 -1.127 -0.353 -0.581 RESID 111 (G): -0.457 ----- -0.147 -0.386 ----- -0.142 RESID 112 (A): -1.488 -0.018 ----- -0.845 0.095 -0.106 RESID 113 (A): 0.982 0.146 ----- -0.894 -0.071 -0.479 RESID 114 (G): -0.906 ----- ----- -0.103 ----- -0.254 RESID 115 (A): ----- -0.480 ----- 1.412 -0.871 ----- RESID 116 (T): 0.458 ----- ----- -6.135 -4.054 -0.324 RESID 118 (R): 2.167 ----- ----- ----- ----- 0.210 RESID 120 (T): 2.801 ----- -2.037 ----- ----- -0.080 RESID 121 (S): -1.928 -0.229 ----- 0.230 0.581 -1.715 RESID 122 (V): -2.749 0.380 ----- 0.655 1.081 -0.392 RESID 123 (V): -3.888 0.051 -0.862 -1.303 0.806 0.514 RESID 124 (F): -2.104 0.057 1.021 -1.725 -0.003 0.029 RESID 125 (I): 4.603 0.236 -1.533 0.954 1.138 0.300 RESID 126 (V): 1.393 -0.090 ----- -0.475 0.030 -0.389 RESID 127 (P): ----- -0.362 ----- 0.256 1.153 ----- RESID 128 (G): -5.524 ----- ----- -0.468 ----- -0.466 RESID 129 (S): -4.386 ----- ----- ----- ----- -0.107 RESID 130 (N): 0.570 ----- 2.379 1.383 3.401 -0.645 RESID 131 (K): 2.035 -0.209 ----- 1.155 -2.838 -0.325 RESID 132 (K): -1.907 ----- ----- 0.081 -0.987 -0.007 RESID 133 (K): 2.130 ----- ----- -0.252 -0.922 0.368 RESID 134 (D): 4.929 ----- ----- 2.486 0.035 0.505 RESID 135 (G): -0.999 ----- ----- 0.183 ----- 0.316 RESID 136 (K): 0.292 ----- ----- ----- ----- 0.179 RESID 137 (N): 0.216 ----- ----- ----- ----- 0.162 RESID 138 (K): 7.648 0.368 ----- -0.688 1.912 -0.097 RESID 139 (E): 2.088 ----- ----- -2.150 0.521 -0.388 RESID 142 (Y): -3.110 1.215 -1.660 -4.426 1.016 -0.510 RESID 143 (K): 4.666 -0.007 ----- 0.602 -0.452 -0.614 RESID 144 (E): -1.684 0.679 ----- 0.651 -0.098 0.331 RESID 145 (S): 0.279 0.144 ----- ----- 0.808 0.116 RESID 146 (F): -0.632 -0.029 -1.803 1.531 1.583 0.268 RESID 147 (N): 0.907 -0.083 ----- -0.348 -0.284 0.228 RESID 148 (E): -0.953 0.002 ----- -0.185 0.133 -0.041 RESID 149 (V): -0.369 -0.198 ----- -0.198 -0.267 -0.236 RESID 150 (V): 2.426 -0.523 -0.784 2.394 0.344 -0.029 RESID 151 (K): -1.665 -0.020 ----- 0.765 0.549 -0.407 RESID 152 (E): -0.297 0.030 ----- 0.321 -0.116 -0.400 RESID 153 (V): 0.949 -0.430 ----- 1.253 -0.229 0.638 RESID 154 (Q): -1.729 -0.144 ----- 1.341 -0.591 1.097 RESID 155 (A): -0.954 -0.055 ----- 2.347 -1.675 -0.432 DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 107 Average Difference: 0.553 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 112 Average Difference: -0.025 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 51 Average Difference: 0.234 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 107 Average Difference: -0.136 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 101 Average Difference: -0.097 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 107 Average Difference: 0.074 +/- 0.528 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.673 1.362 RESID 37 (K): HA 4.064 4.064 4.165 -0.101 RESID 37 (K): H 7.786 7.786 8.382 -0.596 RESID 38 (K): HA 4.026 4.026 4.099 -0.073 RESID 38 (K): C 179.176 179.176 178.713 0.463 RESID 38 (K): CA 59.781 59.781 58.881 0.900 RESID 38 (K): CB 32.626 32.626 31.419 1.207 RESID 39 (L): N 122.003 122.003 120.035 1.968 RESID 39 (L): HA 4.159 4.159 3.920 0.239 RESID 39 (L): C 178.232 178.232 179.153 -0.921 RESID 39 (L): CA 57.470 57.470 57.933 -0.463 RESID 39 (L): CB 40.343 40.343 41.301 -0.958 RESID 39 (L): H 7.877 7.877 7.864 0.013 RESID 40 (N): N 118.692 118.692 116.901 1.791 RESID 40 (N): HA 3.997 3.997 4.342 -0.345 RESID 40 (N): C 176.054 176.054 177.485 -1.431 RESID 40 (N): CA 57.622 57.622 56.345 1.277 RESID 40 (N): CB 40.113 40.113 38.166 1.947 RESID 40 (N): H 9.313 9.313 8.377 0.936 RESID 41 (K): N 115.497 115.497 119.713 -4.216 RESID 41 (K): HA 3.928 3.928 3.942 -0.014 RESID 41 (K): C 179.133 179.133 179.002 0.131 RESID 41 (K): CA 59.909 59.909 59.343 0.566 RESID 41 (K): CB 32.256 32.256 31.961 0.295 RESID 41 (K): H 7.230 7.230 7.705 -0.475 RESID 42 (K): N 118.961 118.961 119.033 -0.072 RESID 42 (K): HA 4.040 4.040 4.032 0.008 RESID 42 (K): C 180.272 180.272 179.390 0.882 RESID 42 (K): CA 59.988 59.988 59.706 0.281 RESID 42 (K): CB 33.462 33.462 32.268 1.194 RESID 42 (K): H 7.367 7.367 7.980 -0.613 RESID 43 (V): N 122.400 122.400 120.183 2.217 RESID 43 (V): HA 3.303 3.303 3.828 -0.525 RESID 43 (V): CA 67.430 67.430 67.173 0.257 RESID 43 (V): CB 31.374 31.374 31.776 -0.402 RESID 43 (V): H 9.215 9.215 8.136 1.079 RESID 44 (L): N 119.626 119.626 121.470 -1.844 RESID 44 (L): HA 3.833 3.833 4.102 -0.269 RESID 44 (L): CA 58.453 58.453 58.040 0.413 RESID 44 (L): CB 41.171 41.171 41.413 -0.242 RESID 44 (L): H 8.471 8.471 8.338 0.133 RESID 45 (K): N 119.761 119.761 118.061 1.700 RESID 45 (K): HA 4.026 4.026 4.036 -0.010 RESID 45 (K): CA 59.919 59.919 59.131 0.788 RESID 45 (K): CB 32.430 32.430 31.529 0.901 RESID 45 (K): H 7.883 7.883 8.269 -0.386 RESID 46 (T): N 116.469 116.469 118.060 -1.591 RESID 46 (T): HA 4.339 4.339 3.892 0.447 RESID 46 (T): C 175.987 175.987 176.471 -0.484 RESID 46 (T): CB 68.013 68.013 68.566 -0.553 RESID 46 (T): H 7.805 7.805 8.040 -0.235 RESID 47 (V): N 121.907 121.907 121.604 0.303 RESID 47 (V): HA 3.232 3.232 3.957 -0.725 RESID 47 (V): CA 67.331 67.331 66.219 1.113 RESID 47 (V): CB 31.438 31.438 32.005 -0.567 RESID 47 (V): H 8.782 8.782 8.766 0.016 RESID 48 (K): N 122.393 122.393 119.261 3.132 RESID 48 (K): HA 4.258 4.258 3.952 0.306 RESID 48 (K): C 179.808 179.808 179.100 0.708 RESID 48 (K): CA 59.999 59.999 60.102 -0.103 RESID 48 (K): CB 32.553 32.553 32.208 0.345 RESID 48 (K): H 8.171 8.171 8.019 0.152 RESID 49 (K): N 118.852 118.852 118.886 -0.034 RESID 49 (K): HA 3.973 3.973 4.089 -0.116 RESID 49 (K): CA 59.811 59.811 58.771 1.040 RESID 49 (K): CB 33.389 33.389 32.372 1.017 RESID 49 (K): H 7.941 7.941 7.808 0.133 RESID 50 (A): N 122.047 122.047 121.495 0.552 RESID 50 (A): HA 3.496 3.496 3.972 -0.476 RESID 50 (A): CA 54.709 54.709 54.778 -0.069 RESID 50 (A): CB 18.917 18.917 18.028 0.889 RESID 50 (A): H 8.544 8.544 8.117 0.427 RESID 51 (S): N 116.561 116.561 114.847 1.714 RESID 51 (S): HA 4.730 4.730 4.114 0.616 RESID 51 (S): C 178.560 178.560 176.762 1.798 RESID 51 (S): CA 61.680 61.680 61.444 0.236 RESID 51 (S): CB 62.551 62.551 62.920 -0.369 RESID 51 (S): H 8.551 8.551 8.256 0.295 RESID 52 (K): N 124.890 124.890 121.264 3.626 RESID 52 (K): HA 4.072 4.072 4.062 0.010 RESID 52 (K): C 177.377 177.377 176.996 0.381 RESID 52 (K): CA 58.931 58.931 58.497 0.434 RESID 52 (K): CB 31.961 31.961 32.435 -0.474 RESID 52 (K): H 7.578 7.578 7.592 -0.014 RESID 53 (A): N 118.628 118.628 118.038 0.590 RESID 53 (A): HA 4.285 4.285 4.287 -0.003 RESID 53 (A): C 175.061 175.061 177.031 -1.970 RESID 53 (A): CA 51.822 51.822 52.036 -0.214 RESID 53 (A): CB 19.390 19.390 18.862 0.528 RESID 53 (A): H 7.112 7.112 7.424 -0.312 RESID 54 (K): N 111.984 111.984 116.993 -5.009 RESID 54 (K): HA 4.026 4.026 4.025 0.001 RESID 54 (K): CA 57.222 57.222 57.299 -0.077 RESID 54 (K): CB 28.387 28.387 30.080 -1.693 RESID 54 (K): H 7.653 7.653 7.825 -0.172 RESID 55 (N): N 116.088 116.088 114.046 2.042 RESID 55 (N): HA 5.102 5.102 4.752 0.350 RESID 55 (N): C 172.975 172.975 173.561 -0.586 RESID 55 (N): CA 51.215 51.215 52.132 -0.917 RESID 55 (N): CB 40.316 40.316 39.459 0.857 RESID 55 (N): H 8.118 8.118 7.955 0.163 RESID 56 (V): N 114.959 114.959 118.381 -3.422 RESID 56 (V): HA 4.938 4.938 4.095 0.843 RESID 56 (V): C 175.409 175.409 173.958 1.451 RESID 56 (V): CA 60.901 60.901 60.084 0.817 RESID 56 (V): CB 35.368 35.368 34.091 1.277 RESID 56 (V): H 7.628 7.628 7.530 0.097 RESID 57 (K): N 126.485 126.485 125.583 0.902 RESID 57 (K): HA 4.712 4.712 4.684 0.028 RESID 57 (K): C 175.394 175.394 174.452 0.942 RESID 57 (K): CA 54.485 54.485 53.841 0.644 RESID 57 (K): CB 33.669 33.669 36.090 -2.421 RESID 57 (K): H 8.987 8.987 8.470 0.517 RESID 58 (R): N 122.011 122.011 120.725 1.286 RESID 58 (R): HA 4.837 4.837 4.951 -0.114 RESID 58 (R): C 175.930 175.930 175.632 0.298 RESID 58 (R): CA 55.872 55.872 55.303 0.569 RESID 58 (R): CB 33.513 33.513 31.957 1.556 RESID 58 (R): H 9.024 9.024 8.589 0.435 RESID 59 (G): N 111.007 111.007 112.342 -1.335 RESID 59 (G): CA 44.790 44.790 45.358 -0.568 RESID 59 (G): H 8.315 8.315 8.903 -0.588 RESID 60 (V): N 119.423 119.423 121.237 -1.814 RESID 60 (V): HA 3.156 3.156 3.460 -0.304 RESID 60 (V): C 176.562 176.562 176.807 -0.245 RESID 60 (V): CA 68.037 68.037 65.648 2.389 RESID 60 (V): CB 32.050 32.050 31.907 0.143 RESID 60 (V): H 8.152 8.152 8.751 -0.599 RESID 61 (K): N 117.316 117.316 118.365 -1.049 RESID 61 (K): HA 3.919 3.919 4.038 -0.119 RESID 61 (K): C 180.130 180.130 178.667 1.463 RESID 61 (K): CA 60.157 60.157 59.805 0.352 RESID 61 (K): CB 32.041 32.041 31.992 0.049 RESID 61 (K): H 8.156 8.156 8.585 -0.429 RESID 62 (E): N 117.535 117.535 119.284 -1.749 RESID 62 (E): HA 3.961 3.961 4.223 -0.262 RESID 62 (E): CA 58.787 58.787 59.132 -0.345 RESID 62 (E): CB 29.843 29.843 29.267 0.576 RESID 62 (E): H 8.531 8.531 7.607 0.924 RESID 63 (V): N 120.589 120.589 117.863 2.726 RESID 63 (V): HA 3.498 3.498 2.879 0.619 RESID 63 (V): CA 68.099 68.099 65.362 2.737 RESID 63 (V): CB 31.376 31.376 30.470 0.906 RESID 63 (V): H 8.255 8.255 8.010 0.245 RESID 64 (V): N 118.570 118.570 120.723 -2.153 RESID 64 (V): HA 3.359 3.359 3.468 -0.109 RESID 64 (V): C 177.549 177.549 177.776 -0.227 RESID 64 (V): CA 67.456 67.456 66.981 0.476 RESID 64 (V): CB 31.233 31.233 31.126 0.107 RESID 64 (V): H 8.535 8.535 8.007 0.528 RESID 65 (K): N 117.926 117.926 120.312 -2.386 RESID 65 (K): HA 3.875 3.875 3.900 -0.025 RESID 65 (K): CA 59.811 59.811 59.869 -0.058 RESID 65 (K): CB 32.715 32.715 32.398 0.317 RESID 65 (K): H 7.538 7.538 7.882 -0.344 RESID 66 (A): N 120.475 120.475 120.949 -0.474 RESID 66 (A): HA 4.071 4.071 4.148 -0.077 RESID 66 (A): C 179.596 179.596 179.501 0.095 RESID 66 (A): CA 55.051 55.051 54.725 0.326 RESID 66 (A): CB 18.901 18.901 18.036 0.865 RESID 66 (A): H 7.496 7.496 7.856 -0.360 RESID 67 (L): N 119.357 119.357 119.680 -0.323 RESID 67 (L): HA 3.854 3.854 3.867 -0.013 RESID 67 (L): CA 57.859 57.859 57.457 0.402 RESID 67 (L): CB 42.442 42.442 42.054 0.388 RESID 67 (L): H 8.376 8.376 7.712 0.664 RESID 68 (R): N 116.045 116.045 116.458 -0.413 RESID 68 (R): HA 3.802 3.802 4.013 -0.211 RESID 68 (R): CA 59.306 59.306 57.967 1.339 RESID 68 (R): CB 29.759 29.759 30.026 -0.267 RESID 68 (R): H 8.091 8.091 7.975 0.116 RESID 69 (K): N 117.845 117.845 119.144 -1.299 RESID 69 (K): HA 4.255 4.255 4.121 0.134 RESID 69 (K): C 176.831 176.831 177.708 -0.877 RESID 69 (K): CA 56.548 56.548 57.377 -0.829 RESID 69 (K): CB 32.710 32.710 33.136 -0.426 RESID 69 (K): H 7.616 7.616 7.947 -0.331 RESID 70 (G): N 106.783 106.783 104.683 2.100 RESID 70 (G): CA 45.537 45.537 45.080 0.457 RESID 70 (G): H 7.739 7.739 8.096 -0.357 RESID 71 (E): N 119.424 119.424 117.419 2.005 RESID 71 (E): HA 4.226 4.226 4.435 -0.209 RESID 71 (E): C 175.400 175.400 176.046 -0.646 RESID 71 (E): CA 57.414 57.414 54.878 2.536 RESID 71 (E): CB 29.442 29.442 30.180 -0.738 RESID 71 (E): H 7.698 7.698 7.981 -0.283 RESID 72 (K): N 118.290 118.290 122.090 -3.800 RESID 72 (K): HA 4.903 4.903 4.271 0.632 RESID 72 (K): C 175.809 175.809 176.533 -0.724 RESID 72 (K): CA 53.791 53.791 57.546 -3.755 RESID 72 (K): CB 34.781 34.781 32.763 2.018 RESID 72 (K): H 8.223 8.223 7.344 0.879 RESID 73 (G): N 104.682 104.682 112.419 -7.737 RESID 73 (G): C 171.884 171.884 173.880 -1.996 RESID 73 (G): CA 46.360 46.360 45.354 1.006 RESID 73 (G): H 7.217 7.217 8.389 -1.172 RESID 74 (L): N 125.372 125.372 121.789 3.583 RESID 74 (L): HA 4.994 4.994 4.722 0.272 RESID 74 (L): C 174.380 174.380 175.738 -1.358 RESID 74 (L): CA 54.363 54.363 53.287 1.076 RESID 74 (L): CB 47.028 47.028 44.515 2.513 RESID 74 (L): H 8.945 8.945 8.132 0.813 RESID 75 (V): N 130.967 130.967 125.174 5.793 RESID 75 (V): HA 4.644 4.644 4.280 0.364 RESID 75 (V): C 173.667 173.667 174.757 -1.090 RESID 75 (V): CA 62.273 62.273 62.786 -0.513 RESID 75 (V): CB 32.591 32.591 32.421 0.170 RESID 75 (V): H 8.551 8.551 8.565 -0.014 RESID 76 (V): N 127.493 127.493 127.993 -0.500 RESID 76 (V): HA 4.660 4.660 4.351 0.309 RESID 76 (V): C 173.669 173.669 175.028 -1.359 RESID 76 (V): CA 60.899 60.899 61.409 -0.510 RESID 76 (V): CB 33.346 33.346 32.619 0.727 RESID 76 (V): H 8.804 8.804 9.096 -0.292 RESID 77 (I): N 125.646 125.646 127.425 -1.779 RESID 77 (I): HA 4.444 4.444 4.509 -0.065 RESID 77 (I): C 174.817 174.817 174.626 0.191 RESID 77 (I): CA 59.700 59.700 58.263 1.438 RESID 77 (I): CB 39.977 39.977 39.410 0.567 RESID 77 (I): H 8.613 8.613 8.634 -0.021 RESID 78 (A): N 128.691 128.691 129.231 -0.540 RESID 78 (A): HA 4.459 4.459 5.179 -0.720 RESID 78 (A): C 177.584 177.584 178.374 -0.790 RESID 78 (A): CA 52.372 52.372 50.017 2.354 RESID 78 (A): CB 19.504 19.504 19.828 -0.324 RESID 78 (A): H 8.565 8.565 8.106 0.459 RESID 79 (G): N 103.957 103.957 108.865 -4.908 RESID 79 (G): C 173.252 173.252 174.004 -0.752 RESID 79 (G): CA 45.764 45.764 45.537 0.227 RESID 79 (G): H 9.083 9.083 8.019 1.064 RESID 80 (D): N 118.632 118.632 120.024 -1.392 RESID 80 (D): HA 4.918 4.918 4.662 0.256 RESID 80 (D): CA 52.689 52.689 53.665 -0.976 RESID 80 (D): CB 39.118 39.118 40.529 -1.411 RESID 80 (D): H 8.695 8.695 7.997 0.698 RESID 81 (I): N 117.935 117.935 119.929 -1.994 RESID 81 (I): HA 4.179 4.179 3.767 0.412 RESID 81 (I): C 172.890 172.890 173.501 -0.611 RESID 81 (I): CA 59.242 59.242 59.581 -0.339 RESID 81 (I): CB 39.253 39.253 41.424 -2.171 RESID 81 (I): H 6.730 6.730 7.254 -0.524 RESID 82 (W): N 123.585 123.585 124.477 -0.892 RESID 82 (W): HA 4.587 4.587 5.176 -0.589 RESID 82 (W): CA 55.386 55.386 53.614 1.772 RESID 82 (W): CB 32.147 32.147 28.512 3.635 RESID 82 (W): H 7.804 7.804 7.796 0.008 RESID 83 (P): HA 4.248 4.248 4.624 -0.376 RESID 83 (P): CA 62.712 62.712 62.386 0.326 RESID 83 (P): CB 34.011 34.011 32.533 1.478 RESID 84 (A): N 121.827 121.827 120.417 1.410 RESID 84 (A): HA 3.969 3.969 4.358 -0.389 RESID 84 (A): CA 54.183 54.183 52.693 1.490 RESID 84 (A): CB 19.404 19.404 18.702 0.702 RESID 84 (A): H 8.198 8.198 8.500 -0.302 RESID 85 (D): N 114.049 114.049 118.883 -4.834 RESID 85 (D): HA 4.301 4.301 4.386 -0.085 RESID 85 (D): C 177.428 177.428 178.020 -0.592 RESID 85 (D): CA 55.777 55.777 56.858 -1.081 RESID 85 (D): CB 40.060 40.060 40.007 0.053 RESID 85 (D): H 8.008 8.008 8.805 -0.797 RESID 86 (V): N 116.790 116.790 115.580 1.210 RESID 86 (V): HA 3.841 3.841 3.713 0.128 RESID 86 (V): C 176.231 176.231 177.410 -1.179 RESID 86 (V): CA 65.332 65.332 64.986 0.346 RESID 86 (V): CB 32.123 32.123 31.186 0.937 RESID 86 (V): H 7.542 7.542 7.338 0.204 RESID 87 (I): N 107.529 107.529 120.270 -12.741 RESID 87 (I): HA 4.638 4.638 3.624 1.014 RESID 87 (I): C 178.026 178.026 177.877 0.149 RESID 87 (I): CA 59.806 59.806 64.590 -4.784 RESID 87 (I): CB 40.742 40.742 37.588 3.154 RESID 87 (I): H 7.310 7.310 8.675 -1.365 RESID 88 (S): N 116.004 116.004 113.936 2.068 RESID 88 (S): HA 4.566 4.566 4.450 0.116 RESID 88 (S): CA 61.760 61.760 61.028 0.732 RESID 88 (S): CB 62.391 62.391 63.467 -1.075 RESID 88 (S): H 7.827 7.827 8.130 -0.303 RESID 89 (H): HA 4.572 4.572 4.418 0.154 RESID 89 (H): CA 56.789 56.789 59.096 -2.308 RESID 89 (H): CB 30.527 30.527 30.161 0.366 RESID 90 (I): N 120.579 120.579 121.284 -0.705 RESID 90 (I): HA 3.512 3.512 3.850 -0.338 RESID 90 (I): CA 65.424 65.424 65.045 0.379 RESID 90 (I): CB 34.176 34.176 34.682 -0.506 RESID 90 (I): H 7.764 7.764 8.156 -0.392 RESID 91 (P): HA 2.942 2.942 4.412 -1.470 RESID 91 (P): C 177.032 177.032 179.082 -2.050 RESID 91 (P): CA 66.842 66.842 65.735 1.107 RESID 91 (P): CB 31.206 31.206 31.530 -0.324 RESID 92 (V): N 114.379 114.379 119.459 -5.080 RESID 92 (V): HA 3.574 3.574 3.777 -0.203 RESID 92 (V): CA 65.900 65.900 66.391 -0.491 RESID 92 (V): CB 31.600 31.600 32.011 -0.411 RESID 92 (V): H 6.497 6.497 7.646 -1.149 RESID 93 (L): N 120.522 120.522 119.323 1.199 RESID 93 (L): HA 4.227 4.227 4.080 0.146 RESID 93 (L): C 180.251 180.251 178.108 2.143 RESID 93 (L): CA 57.838 57.838 58.082 -0.244 RESID 93 (L): CB 43.172 43.172 41.175 1.997 RESID 93 (L): H 7.460 7.460 7.493 -0.033 RESID 94 (C): N 117.195 117.195 118.489 -1.294 RESID 94 (C): HA 3.867 3.867 4.334 -0.467 RESID 94 (C): C 176.362 176.362 176.678 -0.316 RESID 94 (C): CA 65.379 65.379 62.377 3.002 RESID 94 (C): CB 26.344 26.344 27.443 -1.099 RESID 94 (C): H 8.335 8.335 8.082 0.253 RESID 95 (E): N 120.777 120.777 119.554 1.223 RESID 95 (E): HA 4.209 4.209 4.095 0.114 RESID 95 (E): CA 59.760 59.760 58.793 0.967 RESID 95 (E): CB 29.201 29.201 29.701 -0.500 RESID 95 (E): H 8.235 8.235 8.324 -0.089 RESID 96 (D): N 120.910 120.910 117.920 2.990 RESID 96 (D): HA 4.292 4.292 4.534 -0.242 RESID 96 (D): C 177.890 177.890 177.590 0.300 RESID 96 (D): CA 57.235 57.235 55.817 1.418 RESID 96 (D): CB 40.580 40.580 41.419 -0.839 RESID 96 (D): H 8.509 8.509 7.772 0.737 RESID 97 (H): N 115.923 115.923 118.793 -2.870 RESID 97 (H): HA 4.495 4.495 4.665 -0.170 RESID 97 (H): C 173.548 173.548 174.991 -1.443 RESID 97 (H): CA 57.290 57.290 55.835 1.455 RESID 97 (H): CB 29.997 29.997 32.636 -2.639 RESID 97 (H): H 7.635 7.635 7.959 -0.324 RESID 98 (S): N 114.634 114.634 113.395 1.239 RESID 98 (S): HA 4.489 4.489 4.059 0.430 RESID 98 (S): C 173.949 173.949 172.316 1.633 RESID 98 (S): CA 58.842 58.842 58.318 0.524 RESID 98 (S): CB 61.396 61.396 62.607 -1.211 RESID 98 (S): H 7.888 7.888 7.874 0.014 RESID 99 (V): N 123.090 123.090 122.881 0.209 RESID 99 (V): HA 4.721 4.721 4.260 0.461 RESID 99 (V): CA 58.978 58.978 58.457 0.521 RESID 99 (V): CB 35.228 35.228 34.413 0.815 RESID 99 (V): H 8.590 8.590 7.792 0.798 RESID 100 (P): HA 4.263 4.263 4.027 0.236 RESID 100 (P): C 173.191 173.191 175.282 -2.091 RESID 100 (P): CA 63.427 63.427 62.414 1.012 RESID 100 (P): CB 31.863 31.863 32.260 -0.397 RESID 101 (Y): N 114.702 114.702 118.451 -3.749 RESID 101 (Y): HA 5.925 5.925 5.634 0.291 RESID 101 (Y): CA 53.501 53.501 55.149 -1.648 RESID 101 (Y): CB 41.793 41.793 41.934 -0.142 RESID 101 (Y): H 6.243 6.243 7.645 -1.402 RESID 102 (I): N 111.885 111.885 118.167 -6.282 RESID 102 (I): HA 4.502 4.502 4.494 0.008 RESID 102 (I): C 172.358 172.358 174.217 -1.859 RESID 102 (I): CA 55.442 55.442 60.499 -5.057 RESID 102 (I): CB 43.124 43.124 42.744 0.380 RESID 102 (I): H 7.986 7.986 8.458 -0.472 RESID 103 (F): N 122.274 122.274 127.823 -5.549 RESID 103 (F): HA 5.087 5.087 5.114 -0.027 RESID 103 (F): C 176.173 176.173 174.939 1.234 RESID 103 (F): CA 56.103 56.103 56.581 -0.478 RESID 103 (F): CB 39.891 39.891 39.815 0.076 RESID 103 (F): H 8.108 8.108 8.492 -0.384 RESID 104 (I): N 114.613 114.613 122.164 -7.551 RESID 104 (I): HA 4.927 4.927 4.618 0.309 RESID 104 (I): CA 57.831 57.831 57.500 0.331 RESID 104 (I): CB 38.302 38.302 41.044 -2.741 RESID 104 (I): H 8.843 8.843 8.506 0.337 RESID 105 (P): HA 4.093 4.093 4.766 -0.673 RESID 105 (P): CA 66.439 66.439 62.602 3.837 RESID 105 (P): CB 32.879 32.879 31.886 0.993 RESID 106 (S): N 106.896 106.896 121.240 -14.344 RESID 106 (S): HA 5.227 5.227 4.086 1.141 RESID 106 (S): CA 55.373 55.373 61.814 -6.441 RESID 106 (S): CB 64.696 64.696 62.373 2.323 RESID 106 (S): H 7.548 7.548 8.671 -1.123 RESID 107 (K): N 119.881 119.881 122.086 -2.205 RESID 107 (K): HA 4.191 4.191 3.771 0.420 RESID 107 (K): CA 58.623 58.623 60.151 -1.528 RESID 107 (K): CB 30.957 30.957 31.922 -0.965 RESID 107 (K): H 8.328 8.328 8.252 0.076 RESID 108 (Q): N 123.720 123.720 117.335 6.385 RESID 108 (Q): HA 4.013 4.013 4.154 -0.141 RESID 108 (Q): CA 58.621 58.621 58.592 0.029 RESID 108 (Q): CB 28.331 28.331 28.565 -0.234 RESID 108 (Q): H 8.543 8.543 8.052 0.491 RESID 109 (D): N 121.068 121.068 121.277 -0.209 RESID 109 (D): HA 4.353 4.353 4.348 0.005 RESID 109 (D): CA 56.941 56.941 57.588 -0.647 RESID 109 (D): CB 40.403 40.403 40.741 -0.338 RESID 109 (D): H 7.998 7.998 8.146 -0.148 RESID 110 (L): N 120.670 120.670 120.389 0.281 RESID 110 (L): HA 3.967 3.967 4.201 -0.234 RESID 110 (L): C 178.753 178.753 179.001 -0.248 RESID 110 (L): CA 57.080 57.080 57.116 -0.036 RESID 110 (L): CB 41.235 41.235 41.945 -0.710 RESID 110 (L): H 7.999 7.999 7.643 0.356 RESID 111 (G): N 105.512 105.512 106.280 -0.768 RESID 111 (G): C 175.517 175.517 175.160 0.357 RESID 111 (G): CA 46.745 46.745 47.299 -0.554 RESID 111 (G): H 8.012 8.012 8.392 -0.380 RESID 112 (A): N 122.891 122.891 123.497 -0.606 RESID 112 (A): HA 4.180 4.180 4.323 -0.143 RESID 112 (A): CA 53.652 53.652 53.864 -0.212 RESID 112 (A): CB 18.482 18.482 18.730 -0.248 RESID 112 (A): H 7.785 7.785 8.015 -0.230 RESID 113 (A): N 121.205 121.205 119.652 1.553 RESID 113 (A): HA 4.213 4.213 4.075 0.138 RESID 113 (A): CA 53.503 53.503 54.146 -0.643 RESID 113 (A): CB 18.897 18.897 19.029 -0.132 RESID 113 (A): H 7.787 7.787 8.103 -0.316 RESID 114 (G): N 104.082 104.082 102.838 1.244 RESID 114 (G): CA 44.764 44.764 44.826 -0.062 RESID 114 (G): H 7.756 7.756 7.751 0.005 RESID 115 (A): HA 4.061 4.061 4.047 0.014 RESID 115 (A): CA 53.192 53.192 52.746 0.446 RESID 115 (A): CB 19.493 19.493 16.529 2.964 RESID 116 (T): N 116.258 116.258 113.371 2.887 RESID 116 (T): CA 57.223 57.223 61.056 -3.833 RESID 116 (T): CB 64.784 64.784 70.642 -5.858 RESID 116 (T): H 8.121 8.121 7.920 0.201 RESID 118 (R): N 122.269 122.269 119.497 2.772 RESID 118 (R): H 8.128 8.128 8.251 -0.123 RESID 120 (T): N 120.171 120.171 117.056 3.115 RESID 120 (T): C 172.729 172.729 174.349 -1.620 RESID 120 (T): H 8.127 8.127 8.047 0.080 RESID 121 (S): N 115.808 115.808 114.743 1.065 RESID 121 (S): HA 4.280 4.280 4.542 -0.262 RESID 121 (S): CA 59.573 59.573 58.300 1.273 RESID 121 (S): CB 64.384 64.384 64.163 0.221 RESID 121 (S): H 7.045 7.045 8.199 -1.154 RESID 122 (V): N 115.790 115.790 119.063 -3.273 RESID 122 (V): HA 5.203 5.203 4.511 0.692 RESID 122 (V): CA 59.412 59.412 61.227 -1.815 RESID 122 (V): CB 32.729 32.729 32.137 0.592 RESID 122 (V): H 7.082 7.082 7.739 -0.657 RESID 123 (V): N 119.313 119.313 126.944 -7.631 RESID 123 (V): HA 5.097 5.097 5.007 0.090 RESID 123 (V): C 172.990 172.990 173.713 -0.723 RESID 123 (V): CA 58.925 58.925 59.924 -0.999 RESID 123 (V): CB 35.929 35.929 34.873 1.056 RESID 123 (V): H 8.948 8.948 8.296 0.652 RESID 124 (F): N 122.616 122.616 128.139 -5.523 RESID 124 (F): HA 5.641 5.641 5.683 -0.042 RESID 124 (F): C 174.686 174.686 173.421 1.265 RESID 124 (F): CA 52.579 52.579 54.457 -1.878 RESID 124 (F): CB 42.392 42.392 42.484 -0.093 RESID 124 (F): H 9.065 9.065 9.040 0.025 RESID 125 (I): N 127.599 127.599 123.294 4.305 RESID 125 (I): HA 4.268 4.268 3.960 0.308 RESID 125 (I): C 173.652 173.652 174.961 -1.309 RESID 125 (I): CA 61.605 61.605 60.617 0.988 RESID 125 (I): CB 39.533 39.533 38.877 0.656 RESID 125 (I): H 9.498 9.498 9.075 0.423 RESID 126 (V): N 126.693 126.693 126.541 0.152 RESID 126 (V): HA 4.595 4.595 4.696 -0.101 RESID 126 (V): CA 58.380 58.380 58.988 -0.608 RESID 126 (V): CB 32.597 32.597 31.157 1.440 RESID 126 (V): H 8.169 8.169 8.442 -0.273 RESID 127 (P): HA 4.044 4.044 4.465 -0.421 RESID 127 (P): CA 63.380 63.380 62.663 0.717 RESID 127 (P): CB 31.735 31.735 32.531 -0.795 RESID 128 (G): N 108.589 108.589 106.459 2.130 RESID 128 (G): CA 45.443 45.443 44.820 0.623 RESID 128 (G): H 8.022 8.022 8.244 -0.222 RESID 129 (S): N 113.115 113.115 113.627 -0.512 RESID 129 (S): H 7.992 7.992 8.294 -0.302 RESID 130 (N): N 120.738 120.738 121.837 -1.099 RESID 130 (N): C 178.419 178.419 176.031 2.388 RESID 130 (N): CA 57.337 57.337 56.308 1.029 RESID 130 (N): CB 41.958 41.958 38.743 3.215 RESID 130 (N): H 8.313 8.313 8.912 -0.599 RESID 131 (K): N 119.159 119.159 117.069 2.090 RESID 131 (K): HA 4.021 4.021 4.192 -0.171 RESID 131 (K): CA 58.749 58.749 58.458 0.291 RESID 131 (K): CB 29.565 29.565 32.754 -3.189 RESID 131 (K): H 7.881 7.881 8.132 -0.251 RESID 132 (K): N 117.399 117.399 119.807 -2.408 RESID 132 (K): CA 58.413 58.413 58.165 0.248 RESID 132 (K): CB 30.694 30.694 31.526 -0.832 RESID 132 (K): H 7.765 7.765 8.243 -0.478 RESID 133 (K): N 119.160 119.160 119.555 -0.395 RESID 133 (K): CA 58.266 58.266 58.858 -0.592 RESID 133 (K): CB 30.981 30.981 32.466 -1.485 RESID 133 (K): H 8.070 8.070 7.929 0.141 RESID 134 (D): N 120.602 120.602 116.615 3.987 RESID 134 (D): CA 55.586 55.586 53.061 2.525 RESID 134 (D): CB 41.898 41.898 39.679 2.219 RESID 134 (D): H 8.255 8.255 7.693 0.562 RESID 135 (G): N 108.785 108.785 109.174 -0.389 RESID 135 (G): CA 45.536 45.536 44.449 1.087 RESID 135 (G): H 8.451 8.451 7.818 0.633 RESID 136 (K): N 120.171 120.171 119.318 0.853 RESID 136 (K): H 8.127 8.127 8.422 -0.295 RESID 137 (N): N 118.588 118.588 120.310 -1.722 RESID 137 (N): H 8.481 8.481 7.886 0.595 RESID 138 (K): N 121.739 121.739 120.133 1.606 RESID 138 (K): HA 4.241 4.241 4.000 0.241 RESID 138 (K): CA 56.760 56.760 58.644 -1.884 RESID 138 (K): CB 32.691 32.691 31.226 1.465 RESID 138 (K): H 8.318 8.318 8.544 -0.226 RESID 139 (E): N 120.980 120.980 118.881 2.099 RESID 139 (E): CA 57.235 57.235 59.859 -2.624 RESID 139 (E): CB 29.893 29.893 29.115 0.778 RESID 139 (E): H 8.478 8.478 8.669 -0.191 RESID 142 (Y): N 119.214 119.214 120.822 -1.608 RESID 142 (Y): HA 5.023 5.023 3.904 1.119 RESID 142 (Y): C 175.419 175.419 177.150 -1.731 RESID 142 (Y): CA 57.200 57.200 61.129 -3.929 RESID 142 (Y): CB 39.165 39.165 38.127 1.038 RESID 142 (Y): H 7.992 7.992 8.333 -0.341 RESID 143 (K): N 123.500 123.500 118.776 4.724 RESID 143 (K): HA 3.628 3.628 3.532 0.096 RESID 143 (K): CA 59.619 59.619 59.088 0.531 RESID 143 (K): CB 31.869 31.869 32.196 -0.327 RESID 143 (K): H 7.377 7.377 8.252 -0.875 RESID 144 (E): N 118.669 118.669 120.105 -1.436 RESID 144 (E): HA 4.735 4.735 3.999 0.736 RESID 144 (E): CA 59.865 59.865 59.828 0.037 RESID 144 (E): CB 29.004 29.004 29.418 -0.414 RESID 144 (E): H 8.583 8.583 8.089 0.494 RESID 145 (S): N 116.081 116.081 115.889 0.192 RESID 145 (S): HA 4.448 4.448 4.283 0.165 RESID 145 (S): CB 64.178 64.178 62.987 1.191 RESID 145 (S): H 8.117 8.117 8.041 0.076 RESID 146 (F): N 122.134 122.134 121.928 0.206 RESID 146 (F): HA 4.022 4.022 4.129 -0.107 RESID 146 (F): C 175.751 175.751 177.354 -1.603 RESID 146 (F): CA 62.159 62.159 59.329 2.830 RESID 146 (F): CB 39.533 39.533 37.904 1.629 RESID 146 (F): H 8.553 8.553 8.137 0.416 RESID 147 (N): N 117.856 117.856 117.510 0.346 RESID 147 (N): HA 4.269 4.269 4.293 -0.024 RESID 147 (N): CA 55.881 55.881 56.693 -0.812 RESID 147 (N): CB 37.663 37.663 38.355 -0.692 RESID 147 (N): H 8.809 8.809 8.514 0.295 RESID 148 (E): N 119.708 119.708 120.776 -1.068 RESID 148 (E): HA 4.021 4.021 4.018 0.003 RESID 148 (E): CA 59.385 59.385 59.095 0.290 RESID 148 (E): CB 29.784 29.784 29.348 0.436 RESID 148 (E): H 7.778 7.778 7.789 -0.011 RESID 149 (V): N 119.680 119.680 119.821 -0.141 RESID 149 (V): HA 3.556 3.556 3.679 -0.123 RESID 149 (V): CA 66.625 66.625 67.362 -0.737 RESID 149 (V): CB 31.368 31.368 31.796 -0.428 RESID 149 (V): H 8.023 8.023 8.157 -0.134 RESID 150 (V): N 119.684 119.684 116.711 2.973 RESID 150 (V): HA 3.163 3.163 3.708 -0.545 RESID 150 (V): C 177.270 177.270 177.907 -0.637 RESID 150 (V): CA 67.984 67.984 65.235 2.749 RESID 150 (V): CB 30.848 30.848 30.524 0.324 RESID 150 (V): H 8.480 8.480 8.477 0.003 RESID 151 (K): N 118.648 118.648 120.649 -2.001 RESID 151 (K): HA 4.027 4.027 4.014 0.013 RESID 151 (K): CA 59.691 59.691 59.180 0.511 RESID 151 (K): CB 32.346 32.346 31.773 0.574 RESID 151 (K): H 7.584 7.584 7.856 -0.272 RESID 152 (E): N 120.177 120.177 119.975 0.202 RESID 152 (E): HA 4.046 4.046 4.061 -0.015 RESID 152 (E): CA 59.932 59.932 59.699 0.233 RESID 152 (E): CB 29.663 29.663 29.334 0.330 RESID 152 (E): H 7.528 7.528 7.970 -0.442 RESID 153 (V): N 120.413 120.413 117.348 3.065 RESID 153 (V): HA 3.421 3.421 3.793 -0.372 RESID 153 (V): CA 67.196 67.196 65.776 1.420 RESID 153 (V): CB 31.600 31.600 30.767 0.833 RESID 153 (V): H 8.665 8.665 7.937 0.728 RESID 154 (Q): N 118.232 118.232 120.084 -1.852 RESID 154 (Q): HA 3.982 3.982 3.940 0.042 RESID 154 (Q): CA 59.651 59.651 57.998 1.653 RESID 154 (Q): CB 28.478 28.478 28.930 -0.452 RESID 154 (Q): H 8.950 8.950 7.934 1.016 RESID 155 (A): N 120.568 120.568 122.086 -1.518 RESID 155 (A): HA 4.223 4.223 4.177 0.046 RESID 155 (A): CA 55.071 55.071 53.754 1.317 RESID 155 (A): CB 17.952 17.952 19.538 -1.586 RESID 155 (A): H 7.486 7.486 8.015 -0.529 N HA C CA CB H RESID 38 (K): ----- -0.073 0.463 0.900 1.207 ----- RESID 39 (L): 1.968 0.239 -0.921 -0.463 -0.958 0.013 RESID 40 (N): 1.791 -0.345 -1.431 1.277 1.947 0.936 RESID 41 (K): -4.216 -0.014 0.131 0.566 0.295 -0.475 RESID 42 (K): -0.072 0.008 0.882 0.281 1.194 -0.613 RESID 43 (V): 2.217 -0.525 ----- 0.257 -0.402 1.079 RESID 44 (L): -1.844 -0.269 ----- 0.413 -0.242 0.133 RESID 45 (K): 1.700 -0.010 ----- 0.788 0.901 -0.386 RESID 46 (T): -1.591 0.447 -0.484 ----- -0.553 -0.235 RESID 47 (V): 0.303 -0.725 ----- 1.113 -0.567 0.016 RESID 48 (K): 3.132 0.306 0.708 -0.103 0.345 0.152 RESID 49 (K): -0.034 -0.116 ----- 1.040 1.017 0.133 RESID 50 (A): 0.552 -0.476 ----- -0.069 0.889 0.427 RESID 51 (S): 1.714 0.616 1.798 0.236 -0.369 0.295 RESID 52 (K): 3.626 0.010 0.381 0.434 -0.474 -0.014 RESID 53 (A): 0.590 -0.003 -1.970 -0.214 0.528 -0.312 RESID 54 (K): -5.009 0.001 ----- -0.077 -1.693 -0.172 RESID 55 (N): 2.042 0.350 -0.586 -0.917 0.857 0.163 RESID 56 (V): -3.422 0.843 1.451 0.817 1.277 0.097 RESID 57 (K): 0.902 0.028 0.942 0.644 -2.421 0.517 RESID 58 (R): 1.286 -0.114 0.298 0.569 1.556 0.435 RESID 59 (G): -1.335 ----- ----- -0.568 ----- -0.588 RESID 60 (V): -1.814 -0.304 -0.245 2.389 0.143 -0.599 RESID 61 (K): -1.049 -0.119 1.463 0.352 0.049 -0.429 RESID 62 (E): -1.749 -0.262 ----- -0.345 0.576 0.924 RESID 63 (V): 2.726 0.619 ----- 2.737 0.906 0.245 RESID 64 (V): -2.153 -0.109 -0.227 0.476 0.107 0.528 RESID 65 (K): -2.386 -0.025 ----- -0.058 0.317 -0.344 RESID 66 (A): -0.474 -0.077 0.095 0.326 0.865 -0.360 RESID 67 (L): -0.323 -0.013 ----- 0.402 0.388 0.664 RESID 68 (R): -0.413 -0.211 ----- 1.339 -0.267 0.116 RESID 69 (K): -1.299 0.134 -0.877 -0.829 -0.426 -0.331 RESID 70 (G): 2.100 ----- ----- 0.457 ----- -0.357 RESID 71 (E): 2.005 -0.209 -0.646 2.536 -0.738 -0.283 RESID 72 (K): -3.800 0.632 -0.724 -3.755 2.018 0.879 RESID 73 (G): -7.737 ----- -1.996 1.006 ----- -1.172 RESID 74 (L): 3.583 0.272 -1.358 1.076 2.513 0.813 RESID 75 (V): 5.793 0.364 -1.090 -0.513 0.170 -0.014 RESID 76 (V): -0.500 0.309 -1.359 -0.510 0.727 -0.292 RESID 77 (I): -1.779 -0.065 0.191 1.438 0.567 -0.021 RESID 78 (A): -0.540 -0.720 -0.790 2.354 -0.324 0.459 RESID 79 (G): -4.908 ----- -0.752 0.227 ----- 1.064 RESID 80 (D): -1.392 0.256 ----- -0.976 -1.411 0.698 RESID 81 (I): -1.994 0.412 -0.611 -0.339 -2.171 -0.524 RESID 82 (W): -0.892 -0.589 ----- 1.772 3.635 0.008 RESID 83 (P): ----- -0.376 ----- 0.326 1.478 ----- RESID 84 (A): 1.410 -0.389 ----- 1.490 0.702 -0.302 RESID 85 (D): -4.834 -0.085 -0.592 -1.081 0.053 -0.797 RESID 86 (V): 1.210 0.128 -1.179 0.346 0.937 0.204 RESID 87 (I): -12.741 1.014 0.149 -4.784 3.154 -1.365 RESID 88 (S): 2.068 0.116 ----- 0.732 -1.075 -0.303 RESID 89 (H): ----- 0.154 ----- -2.308 0.366 ----- RESID 90 (I): -0.705 -0.338 ----- 0.379 -0.506 -0.392 RESID 91 (P): ----- -1.470 -2.050 1.107 -0.324 ----- RESID 92 (V): -5.080 -0.203 ----- -0.491 -0.411 -1.149 RESID 93 (L): 1.199 0.146 2.143 -0.244 1.997 -0.033 RESID 94 (C): -1.294 -0.467 -0.316 3.002 -1.099 0.253 RESID 95 (E): 1.223 0.114 ----- 0.967 -0.500 -0.089 RESID 96 (D): 2.990 -0.242 0.300 1.418 -0.839 0.737 RESID 97 (H): -2.870 -0.170 -1.443 1.455 -2.639 -0.324 RESID 98 (S): 1.239 0.430 1.633 0.524 -1.211 0.014 RESID 99 (V): 0.209 0.461 ----- 0.521 0.815 0.798 RESID 100 (P): ----- 0.236 -2.091 1.012 -0.397 ----- RESID 101 (Y): -3.749 0.291 ----- -1.648 -0.142 -1.402 RESID 102 (I): -6.282 0.008 -1.859 -5.057 0.380 -0.472 RESID 103 (F): -5.549 -0.027 1.234 -0.478 0.076 -0.384 RESID 104 (I): -7.551 0.309 ----- 0.331 -2.741 0.337 RESID 105 (P): ----- -0.673 ----- 3.837 0.993 ----- RESID 106 (S): -14.344 1.141 ----- -6.441 2.323 -1.123 RESID 107 (K): -2.205 0.420 ----- -1.528 -0.965 0.076 RESID 108 (Q): 6.385 -0.141 ----- 0.029 -0.234 0.491 RESID 109 (D): -0.209 0.005 ----- -0.647 -0.338 -0.148 RESID 110 (L): 0.281 -0.234 -0.248 -0.036 -0.710 0.356 RESID 111 (G): -0.768 ----- 0.357 -0.554 ----- -0.380 RESID 112 (A): -0.606 -0.143 ----- -0.212 -0.248 -0.230 RESID 113 (A): 1.553 0.138 ----- -0.643 -0.132 -0.316 RESID 114 (G): 1.244 ----- ----- -0.062 ----- 0.005 RESID 115 (A): ----- 0.014 ----- 0.446 2.964 ----- RESID 116 (T): 2.887 ----- ----- -3.833 -5.858 0.201 RESID 118 (R): 2.772 ----- ----- ----- ----- -0.123 RESID 120 (T): 3.115 ----- -1.620 ----- ----- 0.080 RESID 121 (S): 1.065 -0.262 ----- 1.273 0.221 -1.154 RESID 122 (V): -3.273 0.692 ----- -1.815 0.592 -0.657 RESID 123 (V): -7.631 0.090 -0.723 -0.999 1.056 0.652 RESID 124 (F): -5.523 -0.042 1.265 -1.878 -0.093 0.025 RESID 125 (I): 4.305 0.308 -1.309 0.988 0.656 0.423 RESID 126 (V): 0.152 -0.101 ----- -0.608 1.440 -0.273 RESID 127 (P): ----- -0.421 ----- 0.717 -0.795 ----- RESID 128 (G): 2.130 ----- ----- 0.623 ----- -0.222 RESID 129 (S): -0.512 ----- ----- ----- ----- -0.302 RESID 130 (N): -1.099 ----- 2.388 1.029 3.215 -0.599 RESID 131 (K): 2.090 -0.171 ----- 0.291 -3.189 -0.251 RESID 132 (K): -2.408 ----- ----- 0.248 -0.832 -0.478 RESID 133 (K): -0.395 ----- ----- -0.592 -1.485 0.141 RESID 134 (D): 3.987 ----- ----- 2.525 2.219 0.562 RESID 135 (G): -0.389 ----- ----- 1.087 ----- 0.633 RESID 136 (K): 0.853 ----- ----- ----- ----- -0.295 RESID 137 (N): -1.722 ----- ----- ----- ----- 0.595 RESID 138 (K): 1.606 0.241 ----- -1.884 1.465 -0.226 RESID 139 (E): 2.099 ----- ----- -2.624 0.778 -0.191 RESID 142 (Y): -1.608 1.119 -1.731 -3.929 1.038 -0.341 RESID 143 (K): 4.724 0.096 ----- 0.531 -0.327 -0.875 RESID 144 (E): -1.436 0.736 ----- 0.037 -0.414 0.494 RESID 145 (S): 0.192 0.165 ----- ----- 1.191 0.076 RESID 146 (F): 0.206 -0.107 -1.603 2.830 1.629 0.416 RESID 147 (N): 0.346 -0.024 ----- -0.812 -0.692 0.295 RESID 148 (E): -1.068 0.003 ----- 0.290 0.436 -0.011 RESID 149 (V): -0.141 -0.123 ----- -0.737 -0.428 -0.134 RESID 150 (V): 2.973 -0.545 -0.637 2.749 0.324 0.003 RESID 151 (K): -2.001 0.013 ----- 0.511 0.574 -0.272 RESID 152 (E): 0.202 -0.015 ----- 0.233 0.330 -0.442 RESID 153 (V): 3.065 -0.372 ----- 1.420 0.833 0.728 RESID 154 (Q): -1.852 0.042 ----- 1.653 -0.452 1.016 RESID 155 (A): -1.518 0.046 ----- 1.317 -1.586 -0.529 DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 107 Average Difference: 0.513 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 112 Average Difference: -0.047 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 51 Average Difference: 0.298 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.630 ppm Count: 107 Average Difference: -0.101 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 101 Average Difference: -0.154 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 107 Average Difference: 0.040 +/- 0.533 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.413 1.622 RESID 37 (K): HA 4.064 4.064 4.072 -0.008 RESID 37 (K): H 7.786 7.786 8.586 -0.800 RESID 38 (K): HA 4.026 4.026 4.147 -0.121 RESID 38 (K): C 179.176 179.176 178.226 0.950 RESID 38 (K): CA 59.781 59.781 58.637 1.144 RESID 38 (K): CB 32.626 32.626 31.767 0.859 RESID 39 (L): N 122.003 122.003 121.749 0.254 RESID 39 (L): HA 4.159 4.159 4.011 0.148 RESID 39 (L): C 178.232 178.232 178.774 -0.542 RESID 39 (L): CA 57.470 57.470 57.814 -0.344 RESID 39 (L): CB 40.343 40.343 41.488 -1.145 RESID 39 (L): H 7.877 7.877 7.446 0.431 RESID 40 (N): N 118.692 118.692 117.811 0.881 RESID 40 (N): HA 3.997 3.997 4.278 -0.281 RESID 40 (N): C 176.054 176.054 177.393 -1.339 RESID 40 (N): CA 57.622 57.622 56.949 0.673 RESID 40 (N): CB 40.113 40.113 38.464 1.649 RESID 40 (N): H 9.313 9.313 8.394 0.919 RESID 41 (K): N 115.497 115.497 120.120 -4.623 RESID 41 (K): HA 3.928 3.928 3.992 -0.064 RESID 41 (K): C 179.133 179.133 179.039 0.094 RESID 41 (K): CA 59.909 59.909 59.393 0.516 RESID 41 (K): CB 32.256 32.256 32.261 -0.005 RESID 41 (K): H 7.230 7.230 7.553 -0.323 RESID 42 (K): N 118.961 118.961 118.989 -0.028 RESID 42 (K): HA 4.040 4.040 4.045 -0.005 RESID 42 (K): C 180.272 180.272 179.052 1.220 RESID 42 (K): CA 59.988 59.988 59.664 0.324 RESID 42 (K): CB 33.462 33.462 32.339 1.123 RESID 42 (K): H 7.367 7.367 8.121 -0.754 RESID 43 (V): N 122.400 122.400 119.185 3.215 RESID 43 (V): HA 3.303 3.303 3.955 -0.652 RESID 43 (V): CA 67.430 67.430 66.846 0.584 RESID 43 (V): CB 31.374 31.374 31.568 -0.194 RESID 43 (V): H 9.215 9.215 8.543 0.673 RESID 44 (L): N 119.626 119.626 122.164 -2.538 RESID 44 (L): HA 3.833 3.833 4.179 -0.346 RESID 44 (L): CA 58.453 58.453 58.002 0.451 RESID 44 (L): CB 41.171 41.171 41.645 -0.474 RESID 44 (L): H 8.471 8.471 8.205 0.266 RESID 45 (K): N 119.761 119.761 117.726 2.035 RESID 45 (K): HA 4.026 4.026 4.031 -0.005 RESID 45 (K): CA 59.919 59.919 59.581 0.338 RESID 45 (K): CB 32.430 32.430 31.889 0.541 RESID 45 (K): H 7.883 7.883 8.376 -0.493 RESID 46 (T): N 116.469 116.469 118.010 -1.541 RESID 46 (T): HA 4.339 4.339 3.869 0.470 RESID 46 (T): C 175.987 175.987 176.484 -0.497 RESID 46 (T): CB 68.013 68.013 68.509 -0.496 RESID 46 (T): H 7.805 7.805 8.053 -0.248 RESID 47 (V): N 121.907 121.907 121.350 0.557 RESID 47 (V): HA 3.232 3.232 3.912 -0.680 RESID 47 (V): CA 67.331 67.331 66.208 1.123 RESID 47 (V): CB 31.438 31.438 31.866 -0.428 RESID 47 (V): H 8.782 8.782 8.276 0.506 RESID 48 (K): N 122.393 122.393 118.810 3.583 RESID 48 (K): HA 4.258 4.258 4.049 0.209 RESID 48 (K): C 179.808 179.808 178.977 0.831 RESID 48 (K): CA 59.999 59.999 59.483 0.516 RESID 48 (K): CB 32.553 32.553 32.109 0.444 RESID 48 (K): H 8.171 8.171 8.067 0.104 RESID 49 (K): N 118.852 118.852 118.365 0.487 RESID 49 (K): HA 3.973 3.973 4.155 -0.182 RESID 49 (K): CA 59.811 59.811 58.626 1.185 RESID 49 (K): CB 33.389 33.389 32.504 0.885 RESID 49 (K): H 7.941 7.941 7.857 0.084 RESID 50 (A): N 122.047 122.047 122.472 -0.425 RESID 50 (A): HA 3.496 3.496 4.059 -0.563 RESID 50 (A): CA 54.709 54.709 54.723 -0.014 RESID 50 (A): CB 18.917 18.917 17.877 1.040 RESID 50 (A): H 8.544 8.544 8.071 0.473 RESID 51 (S): N 116.561 116.561 114.006 2.555 RESID 51 (S): HA 4.730 4.730 4.159 0.571 RESID 51 (S): C 178.560 178.560 176.992 1.568 RESID 51 (S): CA 61.680 61.680 61.781 -0.101 RESID 51 (S): CB 62.551 62.551 62.877 -0.326 RESID 51 (S): H 8.551 8.551 8.364 0.187 RESID 52 (K): N 124.890 124.890 121.084 3.806 RESID 52 (K): HA 4.072 4.072 4.107 -0.035 RESID 52 (K): C 177.377 177.377 177.404 -0.027 RESID 52 (K): CA 58.931 58.931 58.440 0.491 RESID 52 (K): CB 31.961 31.961 32.353 -0.392 RESID 52 (K): H 7.578 7.578 7.660 -0.082 RESID 53 (A): N 118.628 118.628 118.736 -0.108 RESID 53 (A): HA 4.285 4.285 4.395 -0.110 RESID 53 (A): C 175.061 175.061 176.487 -1.426 RESID 53 (A): CA 51.822 51.822 51.162 0.660 RESID 53 (A): CB 19.390 19.390 19.089 0.301 RESID 53 (A): H 7.112 7.112 7.526 -0.414 RESID 54 (K): N 111.984 111.984 116.611 -4.627 RESID 54 (K): HA 4.026 4.026 3.992 0.034 RESID 54 (K): CA 57.222 57.222 57.183 0.039 RESID 54 (K): CB 28.387 28.387 30.369 -1.982 RESID 54 (K): H 7.653 7.653 8.016 -0.363 RESID 55 (N): N 116.088 116.088 115.428 0.660 RESID 55 (N): HA 5.102 5.102 4.877 0.225 RESID 55 (N): C 172.975 172.975 174.186 -1.211 RESID 55 (N): CA 51.215 51.215 52.490 -1.275 RESID 55 (N): CB 40.316 40.316 39.094 1.222 RESID 55 (N): H 8.118 8.118 7.745 0.373 RESID 56 (V): N 114.959 114.959 118.529 -3.570 RESID 56 (V): HA 4.938 4.938 4.140 0.798 RESID 56 (V): C 175.409 175.409 173.644 1.765 RESID 56 (V): CA 60.901 60.901 60.469 0.432 RESID 56 (V): CB 35.368 35.368 34.124 1.244 RESID 56 (V): H 7.628 7.628 7.524 0.104 RESID 57 (K): N 126.485 126.485 126.467 0.018 RESID 57 (K): HA 4.712 4.712 4.657 0.056 RESID 57 (K): C 175.394 175.394 174.303 1.091 RESID 57 (K): CA 54.485 54.485 54.230 0.255 RESID 57 (K): CB 33.669 33.669 36.740 -3.071 RESID 57 (K): H 8.987 8.987 8.552 0.435 RESID 58 (R): N 122.011 122.011 119.673 2.338 RESID 58 (R): HA 4.837 4.837 5.254 -0.417 RESID 58 (R): C 175.930 175.930 175.762 0.168 RESID 58 (R): CA 55.872 55.872 54.716 1.156 RESID 58 (R): CB 33.513 33.513 33.009 0.504 RESID 58 (R): H 9.024 9.024 8.670 0.354 RESID 59 (G): N 111.007 111.007 112.057 -1.050 RESID 59 (G): CA 44.790 44.790 44.822 -0.032 RESID 59 (G): H 8.315 8.315 9.032 -0.717 RESID 60 (V): N 119.423 119.423 121.506 -2.083 RESID 60 (V): HA 3.156 3.156 3.524 -0.368 RESID 60 (V): C 176.562 176.562 176.760 -0.198 RESID 60 (V): CA 68.037 68.037 65.596 2.441 RESID 60 (V): CB 32.050 32.050 31.899 0.151 RESID 60 (V): H 8.152 8.152 8.542 -0.390 RESID 61 (K): N 117.316 117.316 118.709 -1.393 RESID 61 (K): HA 3.919 3.919 4.045 -0.126 RESID 61 (K): C 180.130 180.130 178.562 1.568 RESID 61 (K): CA 60.157 60.157 59.382 0.775 RESID 61 (K): CB 32.041 32.041 31.826 0.215 RESID 61 (K): H 8.156 8.156 8.665 -0.509 RESID 62 (E): N 117.535 117.535 119.371 -1.836 RESID 62 (E): HA 3.961 3.961 4.182 -0.221 RESID 62 (E): CA 58.787 58.787 58.939 -0.152 RESID 62 (E): CB 29.843 29.843 29.285 0.558 RESID 62 (E): H 8.531 8.531 7.760 0.771 RESID 63 (V): N 120.589 120.589 118.019 2.570 RESID 63 (V): HA 3.498 3.498 2.717 0.781 RESID 63 (V): CA 68.099 68.099 65.347 2.752 RESID 63 (V): CB 31.376 31.376 30.350 1.026 RESID 63 (V): H 8.255 8.255 8.013 0.242 RESID 64 (V): N 118.570 118.570 120.743 -2.173 RESID 64 (V): HA 3.359 3.359 3.554 -0.195 RESID 64 (V): C 177.549 177.549 177.829 -0.280 RESID 64 (V): CA 67.456 67.456 66.399 1.057 RESID 64 (V): CB 31.233 31.233 30.414 0.819 RESID 64 (V): H 8.535 8.535 7.997 0.538 RESID 65 (K): N 117.926 117.926 120.439 -2.513 RESID 65 (K): HA 3.875 3.875 3.874 0.001 RESID 65 (K): CA 59.811 59.811 59.653 0.158 RESID 65 (K): CB 32.715 32.715 32.264 0.452 RESID 65 (K): H 7.538 7.538 7.825 -0.287 RESID 66 (A): N 120.475 120.475 121.163 -0.688 RESID 66 (A): HA 4.071 4.071 4.104 -0.033 RESID 66 (A): C 179.596 179.596 179.471 0.125 RESID 66 (A): CA 55.051 55.051 54.755 0.296 RESID 66 (A): CB 18.901 18.901 17.956 0.945 RESID 66 (A): H 7.496 7.496 7.830 -0.334 RESID 67 (L): N 119.357 119.357 120.126 -0.769 RESID 67 (L): HA 3.854 3.854 3.759 0.095 RESID 67 (L): CA 57.859 57.859 57.305 0.554 RESID 67 (L): CB 42.442 42.442 41.877 0.565 RESID 67 (L): H 8.376 8.376 7.666 0.710 RESID 68 (R): N 116.045 116.045 116.706 -0.661 RESID 68 (R): HA 3.802 3.802 3.973 -0.171 RESID 68 (R): CA 59.306 59.306 57.465 1.841 RESID 68 (R): CB 29.759 29.759 30.257 -0.498 RESID 68 (R): H 8.091 8.091 7.828 0.263 RESID 69 (K): N 117.845 117.845 116.603 1.242 RESID 69 (K): HA 4.255 4.255 4.162 0.093 RESID 69 (K): C 176.831 176.831 177.564 -0.733 RESID 69 (K): CA 56.548 56.548 57.297 -0.749 RESID 69 (K): CB 32.710 32.710 33.369 -0.659 RESID 69 (K): H 7.616 7.616 7.874 -0.258 RESID 70 (G): N 106.783 106.783 105.915 0.868 RESID 70 (G): CA 45.537 45.537 45.152 0.385 RESID 70 (G): H 7.739 7.739 8.401 -0.662 RESID 71 (E): N 119.424 119.424 119.421 0.003 RESID 71 (E): HA 4.226 4.226 4.379 -0.153 RESID 71 (E): C 175.400 175.400 176.498 -1.098 RESID 71 (E): CA 57.414 57.414 56.513 0.901 RESID 71 (E): CB 29.442 29.442 29.505 -0.063 RESID 71 (E): H 7.698 7.698 8.395 -0.697 RESID 72 (K): N 118.290 118.290 121.386 -3.096 RESID 72 (K): HA 4.903 4.903 4.223 0.680 RESID 72 (K): C 175.809 175.809 176.154 -0.345 RESID 72 (K): CA 53.791 53.791 57.553 -3.762 RESID 72 (K): CB 34.781 34.781 32.651 2.130 RESID 72 (K): H 8.223 8.223 7.241 0.982 RESID 73 (G): N 104.682 104.682 110.601 -5.919 RESID 73 (G): C 171.884 171.884 173.768 -1.884 RESID 73 (G): CA 46.360 46.360 45.026 1.334 RESID 73 (G): H 7.217 7.217 8.263 -1.046 RESID 74 (L): N 125.372 125.372 122.387 2.985 RESID 74 (L): HA 4.994 4.994 4.823 0.171 RESID 74 (L): C 174.380 174.380 175.912 -1.532 RESID 74 (L): CA 54.363 54.363 53.413 0.949 RESID 74 (L): CB 47.028 47.028 42.966 4.062 RESID 74 (L): H 8.945 8.945 8.100 0.845 RESID 75 (V): N 130.967 130.967 125.387 5.580 RESID 75 (V): HA 4.644 4.644 4.234 0.410 RESID 75 (V): C 173.667 173.667 174.399 -0.732 RESID 75 (V): CA 62.273 62.273 62.625 -0.352 RESID 75 (V): CB 32.591 32.591 32.605 -0.014 RESID 75 (V): H 8.551 8.551 8.800 -0.249 RESID 76 (V): N 127.493 127.493 127.040 0.453 RESID 76 (V): HA 4.660 4.660 4.280 0.380 RESID 76 (V): C 173.669 173.669 174.674 -1.005 RESID 76 (V): CA 60.899 60.899 61.175 -0.276 RESID 76 (V): CB 33.346 33.346 32.510 0.836 RESID 76 (V): H 8.804 8.804 8.906 -0.102 RESID 77 (I): N 125.646 125.646 127.211 -1.565 RESID 77 (I): HA 4.444 4.444 4.358 0.086 RESID 77 (I): C 174.817 174.817 174.412 0.405 RESID 77 (I): CA 59.700 59.700 58.304 1.396 RESID 77 (I): CB 39.977 39.977 38.997 0.980 RESID 77 (I): H 8.613 8.613 8.491 0.122 RESID 78 (A): N 128.691 128.691 129.196 -0.505 RESID 78 (A): HA 4.459 4.459 5.230 -0.771 RESID 78 (A): C 177.584 177.584 178.494 -0.910 RESID 78 (A): CA 52.372 52.372 49.917 2.455 RESID 78 (A): CB 19.504 19.504 19.578 -0.073 RESID 78 (A): H 8.565 8.565 7.962 0.603 RESID 79 (G): N 103.957 103.957 110.190 -6.233 RESID 79 (G): C 173.252 173.252 174.861 -1.609 RESID 79 (G): CA 45.764 45.764 46.100 -0.336 RESID 79 (G): H 9.083 9.083 8.814 0.269 RESID 80 (D): N 118.632 118.632 120.503 -1.871 RESID 80 (D): HA 4.918 4.918 5.090 -0.172 RESID 80 (D): CA 52.689 52.689 53.931 -1.242 RESID 80 (D): CB 39.118 39.118 40.249 -1.131 RESID 80 (D): H 8.695 8.695 8.461 0.234 RESID 81 (I): N 117.935 117.935 120.384 -2.449 RESID 81 (I): HA 4.179 4.179 4.527 -0.348 RESID 81 (I): C 172.890 172.890 174.572 -1.682 RESID 81 (I): CA 59.242 59.242 59.555 -0.313 RESID 81 (I): CB 39.253 39.253 41.145 -1.892 RESID 81 (I): H 6.730 6.730 7.154 -0.424 RESID 82 (W): N 123.585 123.585 123.941 -0.356 RESID 82 (W): HA 4.587 4.587 5.038 -0.451 RESID 82 (W): CA 55.386 55.386 55.786 -0.400 RESID 82 (W): CB 32.147 32.147 31.018 1.129 RESID 82 (W): H 7.804 7.804 8.405 -0.601 RESID 83 (P): HA 4.248 4.248 4.862 -0.614 RESID 83 (P): CA 62.712 62.712 62.698 0.014 RESID 83 (P): CB 34.011 34.011 32.685 1.326 RESID 84 (A): N 121.827 121.827 120.002 1.825 RESID 84 (A): HA 3.969 3.969 3.894 0.075 RESID 84 (A): CA 54.183 54.183 52.588 1.595 RESID 84 (A): CB 19.404 19.404 18.434 0.970 RESID 84 (A): H 8.198 8.198 8.413 -0.215 RESID 85 (D): N 114.049 114.049 120.125 -6.076 RESID 85 (D): HA 4.301 4.301 4.323 -0.022 RESID 85 (D): C 177.428 177.428 178.338 -0.910 RESID 85 (D): CA 55.777 55.777 56.993 -1.216 RESID 85 (D): CB 40.060 40.060 39.714 0.346 RESID 85 (D): H 8.008 8.008 8.786 -0.778 RESID 86 (V): N 116.790 116.790 115.490 1.300 RESID 86 (V): HA 3.841 3.841 3.553 0.288 RESID 86 (V): C 176.231 176.231 177.288 -1.057 RESID 86 (V): CA 65.332 65.332 65.344 -0.012 RESID 86 (V): CB 32.123 32.123 30.998 1.125 RESID 86 (V): H 7.542 7.542 7.158 0.384 RESID 87 (I): N 107.529 107.529 119.887 -12.358 RESID 87 (I): HA 4.638 4.638 3.697 0.941 RESID 87 (I): C 178.026 178.026 177.336 0.690 RESID 87 (I): CA 59.806 59.806 64.572 -4.766 RESID 87 (I): CB 40.742 40.742 37.537 3.205 RESID 87 (I): H 7.310 7.310 8.505 -1.195 RESID 88 (S): N 116.004 116.004 113.825 2.179 RESID 88 (S): HA 4.566 4.566 4.481 0.085 RESID 88 (S): CA 61.760 61.760 61.197 0.563 RESID 88 (S): CB 62.391 62.391 64.191 -1.800 RESID 88 (S): H 7.827 7.827 8.099 -0.272 RESID 89 (H): HA 4.572 4.572 4.381 0.191 RESID 89 (H): CA 56.789 56.789 59.566 -2.776 RESID 89 (H): CB 30.527 30.527 29.568 0.959 RESID 90 (I): N 120.579 120.579 120.715 -0.136 RESID 90 (I): HA 3.512 3.512 3.497 0.015 RESID 90 (I): CA 65.424 65.424 67.062 -1.638 RESID 90 (I): CB 34.176 34.176 35.809 -1.633 RESID 90 (I): H 7.764 7.764 8.230 -0.466 RESID 91 (P): HA 2.942 2.942 4.236 -1.294 RESID 91 (P): C 177.032 177.032 178.657 -1.625 RESID 91 (P): CA 66.842 66.842 66.154 0.688 RESID 91 (P): CB 31.206 31.206 31.039 0.167 RESID 92 (V): N 114.379 114.379 118.661 -4.282 RESID 92 (V): HA 3.574 3.574 3.669 -0.095 RESID 92 (V): CA 65.900 65.900 66.096 -0.196 RESID 92 (V): CB 31.600 31.600 31.710 -0.110 RESID 92 (V): H 6.497 6.497 7.576 -1.079 RESID 93 (L): N 120.522 120.522 118.432 2.090 RESID 93 (L): HA 4.227 4.227 4.259 -0.032 RESID 93 (L): C 180.251 180.251 178.289 1.962 RESID 93 (L): CA 57.838 57.838 57.846 -0.008 RESID 93 (L): CB 43.172 43.172 41.328 1.844 RESID 93 (L): H 7.460 7.460 7.804 -0.344 RESID 94 (C): N 117.195 117.195 119.969 -2.774 RESID 94 (C): HA 3.867 3.867 4.293 -0.426 RESID 94 (C): C 176.362 176.362 176.819 -0.457 RESID 94 (C): CA 65.379 65.379 63.379 2.001 RESID 94 (C): CB 26.344 26.344 27.901 -1.556 RESID 94 (C): H 8.335 8.335 8.015 0.320 RESID 95 (E): N 120.777 120.777 118.671 2.106 RESID 95 (E): HA 4.209 4.209 4.108 0.101 RESID 95 (E): CA 59.760 59.760 58.677 1.083 RESID 95 (E): CB 29.201 29.201 29.680 -0.479 RESID 95 (E): H 8.235 8.235 8.384 -0.149 RESID 96 (D): N 120.910 120.910 118.559 2.351 RESID 96 (D): HA 4.292 4.292 4.507 -0.215 RESID 96 (D): C 177.890 177.890 177.669 0.221 RESID 96 (D): CA 57.235 57.235 56.041 1.194 RESID 96 (D): CB 40.580 40.580 41.343 -0.762 RESID 96 (D): H 8.509 8.509 7.758 0.751 RESID 97 (H): N 115.923 115.923 117.050 -1.127 RESID 97 (H): HA 4.495 4.495 4.818 -0.323 RESID 97 (H): C 173.548 173.548 174.363 -0.815 RESID 97 (H): CA 57.290 57.290 55.848 1.442 RESID 97 (H): CB 29.997 29.997 32.360 -2.363 RESID 97 (H): H 7.635 7.635 7.981 -0.346 RESID 98 (S): N 114.634 114.634 114.823 -0.189 RESID 98 (S): HA 4.489 4.489 4.199 0.290 RESID 98 (S): C 173.949 173.949 172.296 1.653 RESID 98 (S): CA 58.842 58.842 58.914 -0.072 RESID 98 (S): CB 61.396 61.396 62.508 -1.112 RESID 98 (S): H 7.888 7.888 8.210 -0.322 RESID 99 (V): N 123.090 123.090 124.198 -1.108 RESID 99 (V): HA 4.721 4.721 4.387 0.334 RESID 99 (V): CA 58.978 58.978 58.475 0.503 RESID 99 (V): CB 35.228 35.228 35.717 -0.489 RESID 99 (V): H 8.590 8.590 7.602 0.988 RESID 100 (P): HA 4.263 4.263 4.288 -0.025 RESID 100 (P): C 173.191 173.191 175.701 -2.510 RESID 100 (P): CA 63.427 63.427 62.501 0.926 RESID 100 (P): CB 31.863 31.863 31.111 0.752 RESID 101 (Y): N 114.702 114.702 122.596 -7.894 RESID 101 (Y): HA 5.925 5.925 5.300 0.625 RESID 101 (Y): CA 53.501 53.501 56.252 -2.751 RESID 101 (Y): CB 41.793 41.793 41.258 0.535 RESID 101 (Y): H 6.243 6.243 7.521 -1.278 RESID 102 (I): N 111.885 111.885 116.672 -4.787 RESID 102 (I): HA 4.502 4.502 4.429 0.073 RESID 102 (I): C 172.358 172.358 174.165 -1.807 RESID 102 (I): CA 55.442 55.442 60.378 -4.936 RESID 102 (I): CB 43.124 43.124 42.749 0.374 RESID 102 (I): H 7.986 7.986 8.449 -0.463 RESID 103 (F): N 122.274 122.274 126.464 -4.190 RESID 103 (F): HA 5.087 5.087 4.899 0.188 RESID 103 (F): C 176.173 176.173 174.650 1.523 RESID 103 (F): CA 56.103 56.103 57.051 -0.948 RESID 103 (F): CB 39.891 39.891 40.039 -0.148 RESID 103 (F): H 8.108 8.108 8.615 -0.507 RESID 104 (I): N 114.613 114.613 121.595 -6.982 RESID 104 (I): HA 4.927 4.927 4.963 -0.036 RESID 104 (I): CA 57.831 57.831 58.165 -0.334 RESID 104 (I): CB 38.302 38.302 39.790 -1.488 RESID 104 (I): H 8.843 8.843 8.428 0.415 RESID 105 (P): HA 4.093 4.093 4.843 -0.750 RESID 105 (P): CA 66.439 66.439 62.898 3.541 RESID 105 (P): CB 32.879 32.879 32.959 -0.080 RESID 106 (S): N 106.896 106.896 113.551 -6.655 RESID 106 (S): HA 5.227 5.227 4.587 0.640 RESID 106 (S): CA 55.373 55.373 58.724 -3.351 RESID 106 (S): CB 64.696 64.696 63.989 0.707 RESID 106 (S): H 7.548 7.548 8.295 -0.747 RESID 107 (K): N 119.881 119.881 122.175 -2.294 RESID 107 (K): HA 4.191 4.191 3.844 0.347 RESID 107 (K): CA 58.623 58.623 60.390 -1.767 RESID 107 (K): CB 30.957 30.957 32.055 -1.098 RESID 107 (K): H 8.328 8.328 8.564 -0.236 RESID 108 (Q): N 123.720 123.720 117.276 6.444 RESID 108 (Q): HA 4.013 4.013 4.078 -0.065 RESID 108 (Q): CA 58.621 58.621 58.683 -0.062 RESID 108 (Q): CB 28.331 28.331 27.777 0.554 RESID 108 (Q): H 8.543 8.543 8.408 0.135 RESID 109 (D): N 121.068 121.068 121.066 0.002 RESID 109 (D): HA 4.353 4.353 4.349 0.004 RESID 109 (D): CA 56.941 56.941 57.120 -0.179 RESID 109 (D): CB 40.403 40.403 40.337 0.066 RESID 109 (D): H 7.998 7.998 8.500 -0.502 RESID 110 (L): N 120.670 120.670 120.623 0.047 RESID 110 (L): HA 3.967 3.967 4.216 -0.249 RESID 110 (L): C 178.753 178.753 179.203 -0.450 RESID 110 (L): CA 57.080 57.080 57.166 -0.086 RESID 110 (L): CB 41.235 41.235 41.823 -0.588 RESID 110 (L): H 7.999 7.999 7.408 0.591 RESID 111 (G): N 105.512 105.512 107.398 -1.886 RESID 111 (G): C 175.517 175.517 175.476 0.041 RESID 111 (G): CA 46.745 46.745 47.354 -0.609 RESID 111 (G): H 8.012 8.012 8.453 -0.441 RESID 112 (A): N 122.891 122.891 123.838 -0.947 RESID 112 (A): HA 4.180 4.180 4.360 -0.180 RESID 112 (A): CA 53.652 53.652 53.872 -0.220 RESID 112 (A): CB 18.482 18.482 18.547 -0.066 RESID 112 (A): H 7.785 7.785 7.976 -0.191 RESID 113 (A): N 121.205 121.205 120.063 1.142 RESID 113 (A): HA 4.213 4.213 4.122 0.091 RESID 113 (A): CA 53.503 53.503 54.260 -0.757 RESID 113 (A): CB 18.897 18.897 19.061 -0.164 RESID 113 (A): H 7.787 7.787 7.937 -0.150 RESID 114 (G): N 104.082 104.082 104.428 -0.346 RESID 114 (G): CA 44.764 44.764 45.018 -0.254 RESID 114 (G): H 7.756 7.756 8.162 -0.406 RESID 115 (A): HA 4.061 4.061 4.464 -0.403 RESID 115 (A): CA 53.192 53.192 51.851 1.341 RESID 115 (A): CB 19.493 19.493 19.840 -0.347 RESID 116 (T): N 116.258 116.258 115.311 0.947 RESID 116 (T): CA 57.223 57.223 62.520 -5.297 RESID 116 (T): CB 64.784 64.784 69.112 -4.329 RESID 116 (T): H 8.121 8.121 8.270 -0.149 RESID 118 (R): N 122.269 122.269 118.748 3.521 RESID 118 (R): H 8.128 8.128 8.392 -0.264 RESID 120 (T): N 120.171 120.171 117.725 2.446 RESID 120 (T): C 172.729 172.729 173.835 -1.106 RESID 120 (T): H 8.127 8.127 8.118 0.009 RESID 121 (S): N 115.808 115.808 115.021 0.787 RESID 121 (S): HA 4.280 4.280 4.544 -0.264 RESID 121 (S): CA 59.573 59.573 58.948 0.625 RESID 121 (S): CB 64.384 64.384 63.197 1.187 RESID 121 (S): H 7.045 7.045 8.067 -1.022 RESID 122 (V): N 115.790 115.790 119.855 -4.065 RESID 122 (V): HA 5.203 5.203 4.545 0.658 RESID 122 (V): CA 59.412 59.412 60.672 -1.260 RESID 122 (V): CB 32.729 32.729 32.339 0.390 RESID 122 (V): H 7.082 7.082 7.679 -0.597 RESID 123 (V): N 119.313 119.313 127.370 -8.057 RESID 123 (V): HA 5.097 5.097 5.123 -0.026 RESID 123 (V): C 172.990 172.990 173.726 -0.736 RESID 123 (V): CA 58.925 58.925 60.161 -1.236 RESID 123 (V): CB 35.929 35.929 34.988 0.941 RESID 123 (V): H 8.948 8.948 8.401 0.547 RESID 124 (F): N 122.616 122.616 128.225 -5.609 RESID 124 (F): HA 5.641 5.641 5.570 0.071 RESID 124 (F): C 174.686 174.686 173.562 1.124 RESID 124 (F): CA 52.579 52.579 54.370 -1.791 RESID 124 (F): CB 42.392 42.392 42.135 0.257 RESID 124 (F): H 9.065 9.065 9.113 -0.048 RESID 125 (I): N 127.599 127.599 124.143 3.456 RESID 125 (I): HA 4.268 4.268 4.035 0.233 RESID 125 (I): C 173.652 173.652 175.239 -1.587 RESID 125 (I): CA 61.605 61.605 60.694 0.911 RESID 125 (I): CB 39.533 39.533 38.284 1.249 RESID 125 (I): H 9.498 9.498 9.133 0.365 RESID 126 (V): N 126.693 126.693 125.345 1.348 RESID 126 (V): HA 4.595 4.595 4.657 -0.062 RESID 126 (V): CA 58.380 58.380 58.925 -0.545 RESID 126 (V): CB 32.597 32.597 32.750 -0.153 RESID 126 (V): H 8.169 8.169 8.601 -0.432 RESID 127 (P): HA 4.044 4.044 4.351 -0.307 RESID 127 (P): CA 63.380 63.380 62.720 0.660 RESID 127 (P): CB 31.735 31.735 29.889 1.846 RESID 128 (G): N 108.589 108.589 112.721 -4.132 RESID 128 (G): CA 45.443 45.443 45.999 -0.556 RESID 128 (G): H 8.022 8.022 8.575 -0.553 RESID 129 (S): N 113.115 113.115 118.656 -5.541 RESID 129 (S): H 7.992 7.992 8.004 -0.012 RESID 130 (N): N 120.738 120.738 122.016 -1.278 RESID 130 (N): C 178.419 178.419 176.996 1.423 RESID 130 (N): CA 57.337 57.337 56.259 1.078 RESID 130 (N): CB 41.958 41.958 38.199 3.759 RESID 130 (N): H 8.313 8.313 9.011 -0.698 RESID 131 (K): N 119.159 119.159 119.622 -0.463 RESID 131 (K): HA 4.021 4.021 4.217 -0.196 RESID 131 (K): CA 58.749 58.749 57.767 0.982 RESID 131 (K): CB 29.565 29.565 32.435 -2.870 RESID 131 (K): H 7.881 7.881 7.692 0.189 RESID 132 (K): N 117.399 117.399 120.242 -2.843 RESID 132 (K): CA 58.413 58.413 58.814 -0.401 RESID 132 (K): CB 30.694 30.694 32.162 -1.468 RESID 132 (K): H 7.765 7.765 7.976 -0.211 RESID 133 (K): N 119.160 119.160 116.320 2.840 RESID 133 (K): CA 58.266 58.266 58.565 -0.299 RESID 133 (K): CB 30.981 30.981 32.089 -1.108 RESID 133 (K): H 8.070 8.070 7.644 0.426 RESID 134 (D): N 120.602 120.602 117.183 3.419 RESID 134 (D): CA 55.586 55.586 53.478 2.108 RESID 134 (D): CB 41.898 41.898 40.341 1.557 RESID 134 (D): H 8.255 8.255 7.826 0.429 RESID 135 (G): N 108.785 108.785 109.512 -0.727 RESID 135 (G): CA 45.536 45.536 45.050 0.486 RESID 135 (G): H 8.451 8.451 8.071 0.380 RESID 136 (K): N 120.171 120.171 121.710 -1.539 RESID 136 (K): H 8.127 8.127 8.152 -0.025 RESID 137 (N): N 118.588 118.588 122.128 -3.540 RESID 137 (N): H 8.481 8.481 8.928 -0.447 RESID 138 (K): N 121.739 121.739 120.430 1.309 RESID 138 (K): HA 4.241 4.241 4.097 0.144 RESID 138 (K): CA 56.760 56.760 57.527 -0.767 RESID 138 (K): CB 32.691 32.691 31.489 1.202 RESID 138 (K): H 8.318 8.318 8.201 0.117 RESID 139 (E): N 120.980 120.980 119.224 1.756 RESID 139 (E): CA 57.235 57.235 59.629 -2.394 RESID 139 (E): CB 29.893 29.893 29.448 0.445 RESID 139 (E): H 8.478 8.478 7.819 0.659 RESID 142 (Y): N 119.214 119.214 121.623 -2.409 RESID 142 (Y): HA 5.023 5.023 3.810 1.213 RESID 142 (Y): C 175.419 175.419 177.125 -1.706 RESID 142 (Y): CA 57.200 57.200 61.787 -4.587 RESID 142 (Y): CB 39.165 39.165 38.107 1.058 RESID 142 (Y): H 7.992 7.992 8.465 -0.473 RESID 143 (K): N 123.500 123.500 118.531 4.969 RESID 143 (K): HA 3.628 3.628 3.613 0.015 RESID 143 (K): CA 59.619 59.619 59.292 0.327 RESID 143 (K): CB 31.869 31.869 32.171 -0.302 RESID 143 (K): H 7.377 7.377 8.114 -0.737 RESID 144 (E): N 118.669 118.669 120.476 -1.807 RESID 144 (E): HA 4.735 4.735 4.004 0.731 RESID 144 (E): CA 59.865 59.865 59.289 0.576 RESID 144 (E): CB 29.004 29.004 29.042 -0.038 RESID 144 (E): H 8.583 8.583 8.070 0.513 RESID 145 (S): N 116.081 116.081 116.084 -0.003 RESID 145 (S): HA 4.448 4.448 4.294 0.154 RESID 145 (S): CB 64.178 64.178 62.919 1.258 RESID 145 (S): H 8.117 8.117 8.030 0.087 RESID 146 (F): N 122.134 122.134 122.378 -0.244 RESID 146 (F): HA 4.022 4.022 4.139 -0.117 RESID 146 (F): C 175.751 175.751 177.379 -1.628 RESID 146 (F): CA 62.159 62.159 59.666 2.493 RESID 146 (F): CB 39.533 39.533 37.820 1.713 RESID 146 (F): H 8.553 8.553 8.284 0.269 RESID 147 (N): N 117.856 117.856 117.498 0.358 RESID 147 (N): HA 4.269 4.269 4.290 -0.021 RESID 147 (N): CA 55.881 55.881 56.782 -0.901 RESID 147 (N): CB 37.663 37.663 38.496 -0.833 RESID 147 (N): H 8.809 8.809 8.520 0.289 RESID 148 (E): N 119.708 119.708 120.577 -0.869 RESID 148 (E): HA 4.021 4.021 4.080 -0.059 RESID 148 (E): CA 59.385 59.385 59.041 0.344 RESID 148 (E): CB 29.784 29.784 29.319 0.465 RESID 148 (E): H 7.778 7.778 7.868 -0.090 RESID 149 (V): N 119.680 119.680 119.032 0.648 RESID 149 (V): HA 3.556 3.556 3.674 -0.118 RESID 149 (V): CA 66.625 66.625 67.291 -0.666 RESID 149 (V): CB 31.368 31.368 31.694 -0.326 RESID 149 (V): H 8.023 8.023 8.151 -0.128 RESID 150 (V): N 119.684 119.684 116.372 3.312 RESID 150 (V): HA 3.163 3.163 3.800 -0.637 RESID 150 (V): C 177.270 177.270 178.257 -0.987 RESID 150 (V): CA 67.984 67.984 66.028 1.956 RESID 150 (V): CB 30.848 30.848 31.338 -0.490 RESID 150 (V): H 8.480 8.480 8.629 -0.149 RESID 151 (K): N 118.648 118.648 120.042 -1.394 RESID 151 (K): HA 4.027 4.027 4.015 0.012 RESID 151 (K): CA 59.691 59.691 59.105 0.586 RESID 151 (K): CB 32.346 32.346 31.739 0.607 RESID 151 (K): H 7.584 7.584 7.863 -0.279 RESID 152 (E): N 120.177 120.177 120.226 -0.049 RESID 152 (E): HA 4.046 4.046 4.022 0.024 RESID 152 (E): CA 59.932 59.932 59.700 0.232 RESID 152 (E): CB 29.663 29.663 29.704 -0.041 RESID 152 (E): H 7.528 7.528 7.898 -0.370 RESID 153 (V): N 120.413 120.413 119.759 0.654 RESID 153 (V): HA 3.421 3.421 3.813 -0.392 RESID 153 (V): CA 67.196 67.196 65.286 1.910 RESID 153 (V): CB 31.600 31.600 31.831 -0.230 RESID 153 (V): H 8.665 8.665 7.854 0.811 RESID 154 (Q): N 118.232 118.232 119.662 -1.430 RESID 154 (Q): HA 3.982 3.982 4.109 -0.127 RESID 154 (Q): CA 59.651 59.651 58.296 1.355 RESID 154 (Q): CB 28.478 28.478 28.892 -0.414 RESID 154 (Q): H 8.950 8.950 7.924 1.026 RESID 155 (A): N 120.568 120.568 121.450 -0.882 RESID 155 (A): HA 4.223 4.223 4.248 -0.025 RESID 155 (A): CA 55.071 55.071 53.113 1.958 RESID 155 (A): CB 17.952 17.952 19.440 -1.488 RESID 155 (A): H 7.486 7.486 7.939 -0.453 N HA C CA CB H RESID 38 (K): ----- -0.121 0.950 1.144 0.859 ----- RESID 39 (L): 0.254 0.148 -0.542 -0.344 -1.145 0.431 RESID 40 (N): 0.881 -0.281 -1.339 0.673 1.649 0.919 RESID 41 (K): -4.623 -0.064 0.094 0.516 -0.005 -0.323 RESID 42 (K): -0.028 -0.005 1.220 0.324 1.123 -0.754 RESID 43 (V): 3.215 -0.652 ----- 0.584 -0.194 0.673 RESID 44 (L): -2.538 -0.346 ----- 0.451 -0.474 0.266 RESID 45 (K): 2.035 -0.005 ----- 0.338 0.541 -0.493 RESID 46 (T): -1.541 0.470 -0.497 ----- -0.496 -0.248 RESID 47 (V): 0.557 -0.680 ----- 1.123 -0.428 0.506 RESID 48 (K): 3.583 0.209 0.831 0.516 0.444 0.104 RESID 49 (K): 0.487 -0.182 ----- 1.185 0.885 0.084 RESID 50 (A): -0.425 -0.563 ----- -0.014 1.040 0.473 RESID 51 (S): 2.555 0.571 1.568 -0.101 -0.326 0.187 RESID 52 (K): 3.806 -0.035 -0.027 0.491 -0.392 -0.082 RESID 53 (A): -0.108 -0.110 -1.426 0.660 0.301 -0.414 RESID 54 (K): -4.627 0.034 ----- 0.039 -1.982 -0.363 RESID 55 (N): 0.660 0.225 -1.211 -1.275 1.222 0.373 RESID 56 (V): -3.570 0.798 1.765 0.432 1.244 0.104 RESID 57 (K): 0.018 0.056 1.091 0.255 -3.071 0.435 RESID 58 (R): 2.338 -0.417 0.168 1.156 0.504 0.354 RESID 59 (G): -1.050 ----- ----- -0.032 ----- -0.717 RESID 60 (V): -2.083 -0.368 -0.198 2.441 0.151 -0.390 RESID 61 (K): -1.393 -0.126 1.568 0.775 0.215 -0.509 RESID 62 (E): -1.836 -0.221 ----- -0.152 0.558 0.771 RESID 63 (V): 2.570 0.781 ----- 2.752 1.026 0.242 RESID 64 (V): -2.173 -0.195 -0.280 1.057 0.819 0.538 RESID 65 (K): -2.513 0.001 ----- 0.158 0.452 -0.287 RESID 66 (A): -0.688 -0.033 0.125 0.296 0.945 -0.334 RESID 67 (L): -0.769 0.095 ----- 0.554 0.565 0.710 RESID 68 (R): -0.661 -0.171 ----- 1.841 -0.498 0.263 RESID 69 (K): 1.242 0.093 -0.733 -0.749 -0.659 -0.258 RESID 70 (G): 0.868 ----- ----- 0.385 ----- -0.662 RESID 71 (E): 0.003 -0.153 -1.098 0.901 -0.063 -0.697 RESID 72 (K): -3.096 0.680 -0.345 -3.762 2.130 0.982 RESID 73 (G): -5.919 ----- -1.884 1.334 ----- -1.046 RESID 74 (L): 2.985 0.171 -1.532 0.949 4.062 0.845 RESID 75 (V): 5.580 0.410 -0.732 -0.352 -0.014 -0.249 RESID 76 (V): 0.453 0.380 -1.005 -0.276 0.836 -0.102 RESID 77 (I): -1.565 0.086 0.405 1.396 0.980 0.122 RESID 78 (A): -0.505 -0.771 -0.910 2.455 -0.073 0.603 RESID 79 (G): -6.233 ----- -1.609 -0.336 ----- 0.269 RESID 80 (D): -1.871 -0.172 ----- -1.242 -1.131 0.234 RESID 81 (I): -2.449 -0.348 -1.682 -0.313 -1.892 -0.424 RESID 82 (W): -0.356 -0.451 ----- -0.400 1.129 -0.601 RESID 83 (P): ----- -0.614 ----- 0.014 1.326 ----- RESID 84 (A): 1.825 0.075 ----- 1.595 0.970 -0.215 RESID 85 (D): -6.076 -0.022 -0.910 -1.216 0.346 -0.778 RESID 86 (V): 1.300 0.288 -1.057 -0.012 1.125 0.384 RESID 87 (I): -12.358 0.941 0.690 -4.766 3.205 -1.195 RESID 88 (S): 2.179 0.085 ----- 0.563 -1.800 -0.272 RESID 89 (H): ----- 0.191 ----- -2.776 0.959 ----- RESID 90 (I): -0.136 0.015 ----- -1.638 -1.633 -0.466 RESID 91 (P): ----- -1.294 -1.625 0.688 0.167 ----- RESID 92 (V): -4.282 -0.095 ----- -0.196 -0.110 -1.079 RESID 93 (L): 2.090 -0.032 1.962 -0.008 1.844 -0.344 RESID 94 (C): -2.774 -0.426 -0.457 2.001 -1.556 0.320 RESID 95 (E): 2.106 0.101 ----- 1.083 -0.479 -0.149 RESID 96 (D): 2.351 -0.215 0.221 1.194 -0.762 0.751 RESID 97 (H): -1.127 -0.323 -0.815 1.442 -2.363 -0.346 RESID 98 (S): -0.189 0.290 1.653 -0.072 -1.112 -0.322 RESID 99 (V): -1.108 0.334 ----- 0.503 -0.489 0.988 RESID 100 (P): ----- -0.025 -2.510 0.926 0.752 ----- RESID 101 (Y): -7.894 0.625 ----- -2.751 0.535 -1.278 RESID 102 (I): -4.787 0.073 -1.807 -4.936 0.374 -0.463 RESID 103 (F): -4.190 0.188 1.523 -0.948 -0.148 -0.507 RESID 104 (I): -6.982 -0.036 ----- -0.334 -1.488 0.415 RESID 105 (P): ----- -0.750 ----- 3.541 -0.080 ----- RESID 106 (S): -6.655 0.640 ----- -3.351 0.707 -0.747 RESID 107 (K): -2.294 0.347 ----- -1.767 -1.098 -0.236 RESID 108 (Q): 6.444 -0.065 ----- -0.062 0.554 0.135 RESID 109 (D): 0.002 0.004 ----- -0.179 0.066 -0.502 RESID 110 (L): 0.047 -0.249 -0.450 -0.086 -0.588 0.591 RESID 111 (G): -1.886 ----- 0.041 -0.609 ----- -0.441 RESID 112 (A): -0.947 -0.180 ----- -0.220 -0.066 -0.191 RESID 113 (A): 1.142 0.091 ----- -0.757 -0.164 -0.150 RESID 114 (G): -0.346 ----- ----- -0.254 ----- -0.406 RESID 115 (A): ----- -0.403 ----- 1.341 -0.347 ----- RESID 116 (T): 0.947 ----- ----- -5.297 -4.329 -0.149 RESID 118 (R): 3.521 ----- ----- ----- ----- -0.264 RESID 120 (T): 2.446 ----- -1.106 ----- ----- 0.009 RESID 121 (S): 0.787 -0.264 ----- 0.625 1.187 -1.022 RESID 122 (V): -4.065 0.658 ----- -1.260 0.390 -0.597 RESID 123 (V): -8.057 -0.026 -0.736 -1.236 0.941 0.547 RESID 124 (F): -5.609 0.071 1.124 -1.791 0.257 -0.048 RESID 125 (I): 3.456 0.233 -1.587 0.911 1.249 0.365 RESID 126 (V): 1.348 -0.062 ----- -0.545 -0.153 -0.432 RESID 127 (P): ----- -0.307 ----- 0.660 1.846 ----- RESID 128 (G): -4.132 ----- ----- -0.556 ----- -0.553 RESID 129 (S): -5.541 ----- ----- ----- ----- -0.012 RESID 130 (N): -1.278 ----- 1.423 1.078 3.759 -0.698 RESID 131 (K): -0.463 -0.196 ----- 0.982 -2.870 0.189 RESID 132 (K): -2.843 ----- ----- -0.401 -1.468 -0.211 RESID 133 (K): 2.840 ----- ----- -0.299 -1.108 0.426 RESID 134 (D): 3.419 ----- ----- 2.108 1.557 0.429 RESID 135 (G): -0.727 ----- ----- 0.486 ----- 0.380 RESID 136 (K): -1.539 ----- ----- ----- ----- -0.025 RESID 137 (N): -3.540 ----- ----- ----- ----- -0.447 RESID 138 (K): 1.309 0.144 ----- -0.767 1.202 0.117 RESID 139 (E): 1.756 ----- ----- -2.394 0.445 0.659 RESID 142 (Y): -2.409 1.213 -1.706 -4.587 1.058 -0.473 RESID 143 (K): 4.969 0.015 ----- 0.327 -0.302 -0.737 RESID 144 (E): -1.807 0.731 ----- 0.576 -0.038 0.513 RESID 145 (S): -0.003 0.154 ----- ----- 1.258 0.087 RESID 146 (F): -0.244 -0.117 -1.628 2.493 1.713 0.269 RESID 147 (N): 0.358 -0.021 ----- -0.901 -0.833 0.289 RESID 148 (E): -0.869 -0.059 ----- 0.344 0.465 -0.090 RESID 149 (V): 0.648 -0.118 ----- -0.666 -0.326 -0.128 RESID 150 (V): 3.312 -0.637 -0.987 1.956 -0.490 -0.149 RESID 151 (K): -1.394 0.012 ----- 0.586 0.607 -0.279 RESID 152 (E): -0.049 0.024 ----- 0.232 -0.041 -0.370 RESID 153 (V): 0.654 -0.392 ----- 1.910 -0.230 0.811 RESID 154 (Q): -1.430 -0.127 ----- 1.355 -0.414 1.026 RESID 155 (A): -0.882 -0.025 ----- 1.958 -1.488 -0.453 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 107 Average Difference: 0.716 +/- 3.106 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 112 Average Difference: -0.014 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 51 Average Difference: 0.314 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.560 ppm Count: 107 Average Difference: -0.034 +/- 1.567 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 101 Average Difference: -0.132 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 107 Average Difference: 0.063 +/- 0.520 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.606 1.429 RESID 37 (K): HA 4.064 4.064 4.149 -0.085 RESID 37 (K): H 7.786 7.786 8.426 -0.640 RESID 38 (K): HA 4.026 4.026 4.145 -0.119 RESID 38 (K): C 179.176 179.176 178.450 0.726 RESID 38 (K): CA 59.781 59.781 58.338 1.443 RESID 38 (K): CB 32.626 32.626 32.326 0.300 RESID 39 (L): N 122.003 122.003 120.095 1.908 RESID 39 (L): HA 4.159 4.159 3.963 0.196 RESID 39 (L): C 178.232 178.232 178.066 0.166 RESID 39 (L): CA 57.470 57.470 58.313 -0.843 RESID 39 (L): CB 40.343 40.343 41.478 -1.135 RESID 39 (L): H 7.877 7.877 8.063 -0.186 RESID 40 (N): N 118.692 118.692 116.283 2.409 RESID 40 (N): HA 3.997 3.997 4.377 -0.380 RESID 40 (N): C 176.054 176.054 177.453 -1.399 RESID 40 (N): CA 57.622 57.622 56.071 1.551 RESID 40 (N): CB 40.113 40.113 37.922 2.192 RESID 40 (N): H 9.313 9.313 8.036 1.277 RESID 41 (K): N 115.497 115.497 120.153 -4.656 RESID 41 (K): HA 3.928 3.928 4.009 -0.081 RESID 41 (K): C 179.133 179.133 178.854 0.279 RESID 41 (K): CA 59.909 59.909 59.115 0.794 RESID 41 (K): CB 32.256 32.256 31.932 0.324 RESID 41 (K): H 7.230 7.230 7.341 -0.111 RESID 42 (K): N 118.961 118.961 120.194 -1.233 RESID 42 (K): HA 4.040 4.040 4.047 -0.007 RESID 42 (K): C 180.272 180.272 179.208 1.064 RESID 42 (K): CA 59.988 59.988 58.951 1.037 RESID 42 (K): CB 33.462 33.462 31.876 1.586 RESID 42 (K): H 7.367 7.367 8.393 -1.026 RESID 43 (V): N 122.400 122.400 119.305 3.095 RESID 43 (V): HA 3.303 3.303 4.083 -0.780 RESID 43 (V): CA 67.430 67.430 66.227 1.203 RESID 43 (V): CB 31.374 31.374 31.352 0.023 RESID 43 (V): H 9.215 9.215 8.203 1.012 RESID 44 (L): N 119.626 119.626 121.360 -1.734 RESID 44 (L): HA 3.833 3.833 3.960 -0.127 RESID 44 (L): CA 58.453 58.453 58.601 -0.148 RESID 44 (L): CB 41.171 41.171 41.524 -0.353 RESID 44 (L): H 8.471 8.471 8.103 0.368 RESID 45 (K): N 119.761 119.761 118.159 1.602 RESID 45 (K): HA 4.026 4.026 4.016 0.010 RESID 45 (K): CA 59.919 59.919 58.882 1.037 RESID 45 (K): CB 32.430 32.430 31.407 1.023 RESID 45 (K): H 7.883 7.883 8.295 -0.412 RESID 46 (T): N 116.469 116.469 116.896 -0.427 RESID 46 (T): HA 4.339 4.339 3.573 0.766 RESID 46 (T): C 175.987 175.987 176.019 -0.032 RESID 46 (T): CB 68.013 68.013 68.130 -0.117 RESID 46 (T): H 7.805 7.805 8.052 -0.247 RESID 47 (V): N 121.907 121.907 121.693 0.214 RESID 47 (V): HA 3.232 3.232 3.895 -0.663 RESID 47 (V): CA 67.331 67.331 65.417 1.914 RESID 47 (V): CB 31.438 31.438 31.450 -0.012 RESID 47 (V): H 8.782 8.782 8.616 0.166 RESID 48 (K): N 122.393 122.393 119.278 3.115 RESID 48 (K): HA 4.258 4.258 3.924 0.334 RESID 48 (K): C 179.808 179.808 178.968 0.840 RESID 48 (K): CA 59.999 59.999 59.591 0.408 RESID 48 (K): CB 32.553 32.553 32.132 0.421 RESID 48 (K): H 8.171 8.171 7.900 0.271 RESID 49 (K): N 118.852 118.852 118.171 0.681 RESID 49 (K): HA 3.973 3.973 4.084 -0.111 RESID 49 (K): CA 59.811 59.811 58.382 1.429 RESID 49 (K): CB 33.389 33.389 32.116 1.273 RESID 49 (K): H 7.941 7.941 7.540 0.401 RESID 50 (A): N 122.047 122.047 122.216 -0.169 RESID 50 (A): HA 3.496 3.496 4.206 -0.710 RESID 50 (A): CA 54.709 54.709 54.799 -0.090 RESID 50 (A): CB 18.917 18.917 17.877 1.040 RESID 50 (A): H 8.544 8.544 7.850 0.694 RESID 51 (S): N 116.561 116.561 115.297 1.264 RESID 51 (S): HA 4.730 4.730 4.084 0.646 RESID 51 (S): C 178.560 178.560 176.636 1.924 RESID 51 (S): CA 61.680 61.680 61.753 -0.073 RESID 51 (S): CB 62.551 62.551 62.787 -0.236 RESID 51 (S): H 8.551 8.551 8.241 0.310 RESID 52 (K): N 124.890 124.890 121.998 2.892 RESID 52 (K): HA 4.072 4.072 4.140 -0.068 RESID 52 (K): C 177.377 177.377 177.351 0.026 RESID 52 (K): CA 58.931 58.931 58.202 0.729 RESID 52 (K): CB 31.961 31.961 32.446 -0.484 RESID 52 (K): H 7.578 7.578 7.626 -0.048 RESID 53 (A): N 118.628 118.628 119.447 -0.819 RESID 53 (A): HA 4.285 4.285 4.434 -0.149 RESID 53 (A): C 175.061 175.061 175.947 -0.886 RESID 53 (A): CA 51.822 51.822 51.362 0.459 RESID 53 (A): CB 19.390 19.390 19.006 0.383 RESID 53 (A): H 7.112 7.112 7.621 -0.509 RESID 54 (K): N 111.984 111.984 116.032 -4.048 RESID 54 (K): HA 4.026 4.026 3.927 0.099 RESID 54 (K): CA 57.222 57.222 57.627 -0.405 RESID 54 (K): CB 28.387 28.387 29.352 -0.966 RESID 54 (K): H 7.653 7.653 8.035 -0.382 RESID 55 (N): N 116.088 116.088 114.109 1.979 RESID 55 (N): HA 5.102 5.102 4.553 0.549 RESID 55 (N): C 172.975 172.975 174.973 -1.998 RESID 55 (N): CA 51.215 51.215 53.974 -2.759 RESID 55 (N): CB 40.316 40.316 39.436 0.880 RESID 55 (N): H 8.118 8.118 7.875 0.243 RESID 56 (V): N 114.959 114.959 119.525 -4.566 RESID 56 (V): HA 4.938 4.938 3.880 1.058 RESID 56 (V): C 175.409 175.409 175.201 0.208 RESID 56 (V): CA 60.901 60.901 61.602 -0.701 RESID 56 (V): CB 35.368 35.368 33.605 1.763 RESID 56 (V): H 7.628 7.628 7.638 -0.010 RESID 57 (K): N 126.485 126.485 126.751 -0.266 RESID 57 (K): HA 4.712 4.712 4.642 0.070 RESID 57 (K): C 175.394 175.394 174.675 0.719 RESID 57 (K): CA 54.485 54.485 53.743 0.742 RESID 57 (K): CB 33.669 33.669 35.974 -2.305 RESID 57 (K): H 8.987 8.987 8.594 0.393 RESID 58 (R): N 122.011 122.011 120.467 1.544 RESID 58 (R): HA 4.837 4.837 4.922 -0.085 RESID 58 (R): C 175.930 175.930 175.317 0.613 RESID 58 (R): CA 55.872 55.872 55.081 0.791 RESID 58 (R): CB 33.513 33.513 32.639 0.874 RESID 58 (R): H 9.024 9.024 9.019 0.005 RESID 59 (G): N 111.007 111.007 111.961 -0.954 RESID 59 (G): CA 44.790 44.790 44.531 0.259 RESID 59 (G): H 8.315 8.315 8.982 -0.667 RESID 60 (V): N 119.423 119.423 122.569 -3.146 RESID 60 (V): HA 3.156 3.156 3.455 -0.299 RESID 60 (V): C 176.562 176.562 176.912 -0.350 RESID 60 (V): CA 68.037 68.037 65.785 2.252 RESID 60 (V): CB 32.050 32.050 32.126 -0.076 RESID 60 (V): H 8.152 8.152 8.547 -0.395 RESID 61 (K): N 117.316 117.316 118.154 -0.838 RESID 61 (K): HA 3.919 3.919 4.051 -0.132 RESID 61 (K): C 180.130 180.130 178.718 1.412 RESID 61 (K): CA 60.157 60.157 59.746 0.411 RESID 61 (K): CB 32.041 32.041 31.960 0.081 RESID 61 (K): H 8.156 8.156 8.584 -0.428 RESID 62 (E): N 117.535 117.535 119.601 -2.066 RESID 62 (E): HA 3.961 3.961 4.181 -0.220 RESID 62 (E): CA 58.787 58.787 59.449 -0.662 RESID 62 (E): CB 29.843 29.843 29.789 0.054 RESID 62 (E): H 8.531 8.531 7.518 1.013 RESID 63 (V): N 120.589 120.589 116.983 3.606 RESID 63 (V): HA 3.498 3.498 2.834 0.664 RESID 63 (V): CA 68.099 68.099 66.037 2.062 RESID 63 (V): CB 31.376 31.376 31.062 0.314 RESID 63 (V): H 8.255 8.255 8.023 0.232 RESID 64 (V): N 118.570 118.570 120.531 -1.961 RESID 64 (V): HA 3.359 3.359 3.531 -0.172 RESID 64 (V): C 177.549 177.549 177.817 -0.268 RESID 64 (V): CA 67.456 67.456 66.645 0.811 RESID 64 (V): CB 31.233 31.233 31.336 -0.103 RESID 64 (V): H 8.535 8.535 8.031 0.504 RESID 65 (K): N 117.926 117.926 120.091 -2.165 RESID 65 (K): HA 3.875 3.875 3.867 0.008 RESID 65 (K): CA 59.811 59.811 59.956 -0.145 RESID 65 (K): CB 32.715 32.715 32.245 0.470 RESID 65 (K): H 7.538 7.538 7.852 -0.314 RESID 66 (A): N 120.475 120.475 121.148 -0.673 RESID 66 (A): HA 4.071 4.071 4.169 -0.098 RESID 66 (A): C 179.596 179.596 179.300 0.296 RESID 66 (A): CA 55.051 55.051 54.708 0.343 RESID 66 (A): CB 18.901 18.901 18.154 0.747 RESID 66 (A): H 7.496 7.496 7.870 -0.374 RESID 67 (L): N 119.357 119.357 119.631 -0.274 RESID 67 (L): HA 3.854 3.854 3.677 0.177 RESID 67 (L): CA 57.859 57.859 57.385 0.474 RESID 67 (L): CB 42.442 42.442 41.914 0.528 RESID 67 (L): H 8.376 8.376 7.617 0.759 RESID 68 (R): N 116.045 116.045 117.309 -1.264 RESID 68 (R): HA 3.802 3.802 4.035 -0.233 RESID 68 (R): CA 59.306 59.306 57.258 2.048 RESID 68 (R): CB 29.759 29.759 30.030 -0.271 RESID 68 (R): H 8.091 8.091 7.883 0.208 RESID 69 (K): N 117.845 117.845 117.662 0.183 RESID 69 (K): HA 4.255 4.255 4.162 0.093 RESID 69 (K): C 176.831 176.831 177.940 -1.109 RESID 69 (K): CA 56.548 56.548 57.668 -1.120 RESID 69 (K): CB 32.710 32.710 33.223 -0.513 RESID 69 (K): H 7.616 7.616 7.717 -0.101 RESID 70 (G): N 106.783 106.783 105.616 1.167 RESID 70 (G): CA 45.537 45.537 45.078 0.459 RESID 70 (G): H 7.739 7.739 8.382 -0.643 RESID 71 (E): N 119.424 119.424 119.152 0.272 RESID 71 (E): HA 4.226 4.226 4.283 -0.057 RESID 71 (E): C 175.400 175.400 176.105 -0.705 RESID 71 (E): CA 57.414 57.414 56.195 1.219 RESID 71 (E): CB 29.442 29.442 29.398 0.044 RESID 71 (E): H 7.698 7.698 8.460 -0.762 RESID 72 (K): N 118.290 118.290 121.610 -3.320 RESID 72 (K): HA 4.903 4.903 4.150 0.753 RESID 72 (K): C 175.809 175.809 176.125 -0.316 RESID 72 (K): CA 53.791 53.791 57.470 -3.679 RESID 72 (K): CB 34.781 34.781 32.628 2.153 RESID 72 (K): H 8.223 8.223 7.202 1.021 RESID 73 (G): N 104.682 104.682 111.853 -7.171 RESID 73 (G): C 171.884 171.884 173.908 -2.024 RESID 73 (G): CA 46.360 46.360 45.081 1.279 RESID 73 (G): H 7.217 7.217 8.332 -1.115 RESID 74 (L): N 125.372 125.372 121.274 4.098 RESID 74 (L): HA 4.994 4.994 4.757 0.237 RESID 74 (L): C 174.380 174.380 175.643 -1.263 RESID 74 (L): CA 54.363 54.363 53.385 0.978 RESID 74 (L): CB 47.028 47.028 45.389 1.639 RESID 74 (L): H 8.945 8.945 8.135 0.810 RESID 75 (V): N 130.967 130.967 122.124 8.843 RESID 75 (V): HA 4.644 4.644 4.330 0.314 RESID 75 (V): C 173.667 173.667 174.520 -0.853 RESID 75 (V): CA 62.273 62.273 61.899 0.374 RESID 75 (V): CB 32.591 32.591 33.427 -0.836 RESID 75 (V): H 8.551 8.551 8.444 0.107 RESID 76 (V): N 127.493 127.493 126.677 0.816 RESID 76 (V): HA 4.660 4.660 4.261 0.399 RESID 76 (V): C 173.669 173.669 174.645 -0.976 RESID 76 (V): CA 60.899 60.899 61.089 -0.190 RESID 76 (V): CB 33.346 33.346 33.549 -0.203 RESID 76 (V): H 8.804 8.804 8.993 -0.189 RESID 77 (I): N 125.646 125.646 125.598 0.048 RESID 77 (I): HA 4.444 4.444 4.532 -0.088 RESID 77 (I): C 174.817 174.817 174.390 0.427 RESID 77 (I): CA 59.700 59.700 57.845 1.855 RESID 77 (I): CB 39.977 39.977 39.360 0.617 RESID 77 (I): H 8.613 8.613 8.669 -0.056 RESID 78 (A): N 128.691 128.691 128.537 0.154 RESID 78 (A): HA 4.459 4.459 5.113 -0.654 RESID 78 (A): C 177.584 177.584 178.015 -0.431 RESID 78 (A): CA 52.372 52.372 50.086 2.286 RESID 78 (A): CB 19.504 19.504 20.479 -0.975 RESID 78 (A): H 8.565 8.565 7.862 0.703 RESID 79 (G): N 103.957 103.957 108.377 -4.420 RESID 79 (G): C 173.252 173.252 173.763 -0.511 RESID 79 (G): CA 45.764 45.764 46.203 -0.439 RESID 79 (G): H 9.083 9.083 8.912 0.171 RESID 80 (D): N 118.632 118.632 119.143 -0.511 RESID 80 (D): HA 4.918 4.918 4.728 0.190 RESID 80 (D): CA 52.689 52.689 53.445 -0.756 RESID 80 (D): CB 39.118 39.118 40.638 -1.520 RESID 80 (D): H 8.695 8.695 7.993 0.702 RESID 81 (I): N 117.935 117.935 118.896 -0.961 RESID 81 (I): HA 4.179 4.179 3.846 0.333 RESID 81 (I): C 172.890 172.890 173.783 -0.893 RESID 81 (I): CA 59.242 59.242 59.494 -0.252 RESID 81 (I): CB 39.253 39.253 41.511 -2.259 RESID 81 (I): H 6.730 6.730 7.344 -0.614 RESID 82 (W): N 123.585 123.585 122.118 1.467 RESID 82 (W): HA 4.587 4.587 5.196 -0.609 RESID 82 (W): CA 55.386 55.386 53.756 1.630 RESID 82 (W): CB 32.147 32.147 28.912 3.235 RESID 82 (W): H 7.804 7.804 7.884 -0.080 RESID 83 (P): HA 4.248 4.248 4.579 -0.331 RESID 83 (P): CA 62.712 62.712 62.452 0.260 RESID 83 (P): CB 34.011 34.011 32.689 1.322 RESID 84 (A): N 121.827 121.827 120.341 1.486 RESID 84 (A): HA 3.969 3.969 4.300 -0.331 RESID 84 (A): CA 54.183 54.183 52.855 1.328 RESID 84 (A): CB 19.404 19.404 18.600 0.804 RESID 84 (A): H 8.198 8.198 8.521 -0.323 RESID 85 (D): N 114.049 114.049 120.095 -6.046 RESID 85 (D): HA 4.301 4.301 4.410 -0.109 RESID 85 (D): C 177.428 177.428 178.133 -0.705 RESID 85 (D): CA 55.777 55.777 57.199 -1.422 RESID 85 (D): CB 40.060 40.060 40.580 -0.520 RESID 85 (D): H 8.008 8.008 8.701 -0.693 RESID 86 (V): N 116.790 116.790 118.609 -1.819 RESID 86 (V): HA 3.841 3.841 3.676 0.165 RESID 86 (V): C 176.231 176.231 178.007 -1.776 RESID 86 (V): CA 65.332 65.332 65.794 -0.462 RESID 86 (V): CB 32.123 32.123 31.217 0.906 RESID 86 (V): H 7.542 7.542 7.587 -0.045 RESID 87 (I): N 107.529 107.529 119.992 -12.463 RESID 87 (I): HA 4.638 4.638 3.743 0.895 RESID 87 (I): C 178.026 178.026 177.819 0.207 RESID 87 (I): CA 59.806 59.806 65.128 -5.322 RESID 87 (I): CB 40.742 40.742 37.707 3.035 RESID 87 (I): H 7.310 7.310 8.445 -1.135 RESID 88 (S): N 116.004 116.004 114.422 1.582 RESID 88 (S): HA 4.566 4.566 4.356 0.210 RESID 88 (S): CA 61.760 61.760 60.685 1.075 RESID 88 (S): CB 62.391 62.391 63.548 -1.157 RESID 88 (S): H 7.827 7.827 7.925 -0.098 RESID 89 (H): HA 4.572 4.572 4.409 0.163 RESID 89 (H): CA 56.789 56.789 59.336 -2.547 RESID 89 (H): CB 30.527 30.527 29.862 0.665 RESID 90 (I): N 120.579 120.579 121.055 -0.476 RESID 90 (I): HA 3.512 3.512 3.829 -0.317 RESID 90 (I): CA 65.424 65.424 67.133 -1.709 RESID 90 (I): CB 34.176 34.176 36.049 -1.873 RESID 90 (I): H 7.764 7.764 8.273 -0.509 RESID 91 (P): HA 2.942 2.942 4.390 -1.448 RESID 91 (P): C 177.032 177.032 178.784 -1.752 RESID 91 (P): CA 66.842 66.842 65.784 1.058 RESID 91 (P): CB 31.206 31.206 31.397 -0.191 RESID 92 (V): N 114.379 114.379 119.346 -4.967 RESID 92 (V): HA 3.574 3.574 3.806 -0.232 RESID 92 (V): CA 65.900 65.900 65.417 0.483 RESID 92 (V): CB 31.600 31.600 31.378 0.222 RESID 92 (V): H 6.497 6.497 7.742 -1.245 RESID 93 (L): N 120.522 120.522 119.528 0.994 RESID 93 (L): HA 4.227 4.227 4.139 0.088 RESID 93 (L): C 180.251 180.251 178.479 1.772 RESID 93 (L): CA 57.838 57.838 58.099 -0.261 RESID 93 (L): CB 43.172 43.172 41.288 1.885 RESID 93 (L): H 7.460 7.460 7.645 -0.185 RESID 94 (C): N 117.195 117.195 118.424 -1.229 RESID 94 (C): HA 3.867 3.867 4.319 -0.452 RESID 94 (C): C 176.362 176.362 176.782 -0.420 RESID 94 (C): CA 65.379 65.379 63.164 2.215 RESID 94 (C): CB 26.344 26.344 27.616 -1.272 RESID 94 (C): H 8.335 8.335 8.079 0.256 RESID 95 (E): N 120.777 120.777 119.285 1.492 RESID 95 (E): HA 4.209 4.209 4.118 0.091 RESID 95 (E): CA 59.760 59.760 58.654 1.106 RESID 95 (E): CB 29.201 29.201 29.582 -0.381 RESID 95 (E): H 8.235 8.235 8.312 -0.077 RESID 96 (D): N 120.910 120.910 118.352 2.558 RESID 96 (D): HA 4.292 4.292 4.641 -0.349 RESID 96 (D): C 177.890 177.890 177.332 0.558 RESID 96 (D): CA 57.235 57.235 56.240 0.995 RESID 96 (D): CB 40.580 40.580 41.253 -0.673 RESID 96 (D): H 8.509 8.509 7.787 0.722 RESID 97 (H): N 115.923 115.923 116.287 -0.364 RESID 97 (H): HA 4.495 4.495 4.760 -0.265 RESID 97 (H): C 173.548 173.548 174.523 -0.975 RESID 97 (H): CA 57.290 57.290 55.927 1.363 RESID 97 (H): CB 29.997 29.997 32.566 -2.570 RESID 97 (H): H 7.635 7.635 7.941 -0.306 RESID 98 (S): N 114.634 114.634 113.971 0.663 RESID 98 (S): HA 4.489 4.489 4.258 0.231 RESID 98 (S): C 173.949 173.949 172.326 1.623 RESID 98 (S): CA 58.842 58.842 58.624 0.218 RESID 98 (S): CB 61.396 61.396 62.831 -1.435 RESID 98 (S): H 7.888 7.888 7.981 -0.093 RESID 99 (V): N 123.090 123.090 123.859 -0.769 RESID 99 (V): HA 4.721 4.721 4.395 0.326 RESID 99 (V): CA 58.978 58.978 58.909 0.069 RESID 99 (V): CB 35.228 35.228 34.723 0.505 RESID 99 (V): H 8.590 8.590 8.043 0.547 RESID 100 (P): HA 4.263 4.263 4.093 0.170 RESID 100 (P): C 173.191 173.191 175.194 -2.003 RESID 100 (P): CA 63.427 63.427 62.555 0.872 RESID 100 (P): CB 31.863 31.863 32.193 -0.330 RESID 101 (Y): N 114.702 114.702 118.278 -3.576 RESID 101 (Y): HA 5.925 5.925 5.680 0.245 RESID 101 (Y): CA 53.501 53.501 54.834 -1.333 RESID 101 (Y): CB 41.793 41.793 41.786 0.007 RESID 101 (Y): H 6.243 6.243 7.694 -1.451 RESID 102 (I): N 111.885 111.885 118.264 -6.379 RESID 102 (I): HA 4.502 4.502 4.488 0.014 RESID 102 (I): C 172.358 172.358 174.100 -1.742 RESID 102 (I): CA 55.442 55.442 60.154 -4.712 RESID 102 (I): CB 43.124 43.124 42.255 0.869 RESID 102 (I): H 7.986 7.986 8.083 -0.097 RESID 103 (F): N 122.274 122.274 124.421 -2.147 RESID 103 (F): HA 5.087 5.087 5.352 -0.265 RESID 103 (F): C 176.173 176.173 175.982 0.191 RESID 103 (F): CA 56.103 56.103 56.989 -0.886 RESID 103 (F): CB 39.891 39.891 40.297 -0.406 RESID 103 (F): H 8.108 8.108 8.544 -0.436 RESID 104 (I): N 114.613 114.613 120.408 -5.795 RESID 104 (I): HA 4.927 4.927 4.708 0.219 RESID 104 (I): CA 57.831 57.831 58.309 -0.478 RESID 104 (I): CB 38.302 38.302 40.924 -2.622 RESID 104 (I): H 8.843 8.843 8.746 0.097 RESID 105 (P): HA 4.093 4.093 4.579 -0.486 RESID 105 (P): CA 66.439 66.439 62.839 3.600 RESID 105 (P): CB 32.879 32.879 29.683 3.196 RESID 106 (S): N 106.896 106.896 116.374 -9.478 RESID 106 (S): HA 5.227 5.227 4.541 0.686 RESID 106 (S): CA 55.373 55.373 57.812 -2.439 RESID 106 (S): CB 64.696 64.696 63.375 1.321 RESID 106 (S): H 7.548 7.548 8.491 -0.943 RESID 107 (K): N 119.881 119.881 120.260 -0.379 RESID 107 (K): HA 4.191 4.191 3.703 0.488 RESID 107 (K): CA 58.623 58.623 59.777 -1.154 RESID 107 (K): CB 30.957 30.957 31.533 -0.576 RESID 107 (K): H 8.328 8.328 8.321 0.007 RESID 108 (Q): N 123.720 123.720 119.026 4.694 RESID 108 (Q): HA 4.013 4.013 4.058 -0.045 RESID 108 (Q): CA 58.621 58.621 59.230 -0.609 RESID 108 (Q): CB 28.331 28.331 27.673 0.658 RESID 108 (Q): H 8.543 8.543 8.588 -0.045 RESID 109 (D): N 121.068 121.068 118.581 2.487 RESID 109 (D): HA 4.353 4.353 4.307 0.046 RESID 109 (D): CA 56.941 56.941 57.160 -0.219 RESID 109 (D): CB 40.403 40.403 40.154 0.249 RESID 109 (D): H 7.998 7.998 8.420 -0.422 RESID 110 (L): N 120.670 120.670 121.340 -0.670 RESID 110 (L): HA 3.967 3.967 3.993 -0.026 RESID 110 (L): C 178.753 178.753 178.546 0.207 RESID 110 (L): CA 57.080 57.080 58.229 -1.149 RESID 110 (L): CB 41.235 41.235 41.711 -0.476 RESID 110 (L): H 7.999 7.999 8.474 -0.475 RESID 111 (G): N 105.512 105.512 105.660 -0.148 RESID 111 (G): C 175.517 175.517 175.753 -0.236 RESID 111 (G): CA 46.745 46.745 47.095 -0.350 RESID 111 (G): H 8.012 8.012 8.194 -0.182 RESID 112 (A): N 122.891 122.891 124.232 -1.341 RESID 112 (A): HA 4.180 4.180 4.033 0.147 RESID 112 (A): CA 53.652 53.652 54.446 -0.794 RESID 112 (A): CB 18.482 18.482 18.564 -0.082 RESID 112 (A): H 7.785 7.785 7.834 -0.049 RESID 113 (A): N 121.205 121.205 120.434 0.771 RESID 113 (A): HA 4.213 4.213 3.984 0.229 RESID 113 (A): CA 53.503 53.503 54.340 -0.837 RESID 113 (A): CB 18.897 18.897 18.946 -0.049 RESID 113 (A): H 7.787 7.787 8.277 -0.490 RESID 114 (G): N 104.082 104.082 103.874 0.208 RESID 114 (G): CA 44.764 44.764 44.621 0.143 RESID 114 (G): H 7.756 7.756 7.874 -0.118 RESID 115 (A): HA 4.061 4.061 4.034 0.027 RESID 115 (A): CA 53.192 53.192 52.891 0.301 RESID 115 (A): CB 19.493 19.493 16.436 3.057 RESID 116 (T): N 116.258 116.258 110.207 6.051 RESID 116 (T): CA 57.223 57.223 60.809 -3.586 RESID 116 (T): CB 64.784 64.784 70.824 -6.040 RESID 116 (T): H 8.121 8.121 7.328 0.793 RESID 118 (R): N 122.269 122.269 120.538 1.731 RESID 118 (R): H 8.128 8.128 8.064 0.064 RESID 120 (T): N 120.171 120.171 115.435 4.736 RESID 120 (T): C 172.729 172.729 174.673 -1.944 RESID 120 (T): H 8.127 8.127 8.258 -0.131 RESID 121 (S): N 115.808 115.808 120.246 -4.438 RESID 121 (S): HA 4.280 4.280 4.247 0.033 RESID 121 (S): CA 59.573 59.573 60.329 -0.756 RESID 121 (S): CB 64.384 64.384 63.546 0.838 RESID 121 (S): H 7.045 7.045 8.238 -1.193 RESID 122 (V): N 115.790 115.790 116.086 -0.296 RESID 122 (V): HA 5.203 5.203 4.620 0.583 RESID 122 (V): CA 59.412 59.412 59.231 0.181 RESID 122 (V): CB 32.729 32.729 32.087 0.643 RESID 122 (V): H 7.082 7.082 7.356 -0.274 RESID 123 (V): N 119.313 119.313 128.277 -8.964 RESID 123 (V): HA 5.097 5.097 4.964 0.133 RESID 123 (V): C 172.990 172.990 173.409 -0.419 RESID 123 (V): CA 58.925 58.925 59.746 -0.821 RESID 123 (V): CB 35.929 35.929 34.825 1.105 RESID 123 (V): H 8.948 8.948 8.266 0.682 RESID 124 (F): N 122.616 122.616 128.915 -6.299 RESID 124 (F): HA 5.641 5.641 5.393 0.248 RESID 124 (F): C 174.686 174.686 173.325 1.361 RESID 124 (F): CA 52.579 52.579 54.584 -2.005 RESID 124 (F): CB 42.392 42.392 42.212 0.180 RESID 124 (F): H 9.065 9.065 8.930 0.135 RESID 125 (I): N 127.599 127.599 123.963 3.636 RESID 125 (I): HA 4.268 4.268 4.222 0.046 RESID 125 (I): C 173.652 173.652 174.930 -1.278 RESID 125 (I): CA 61.605 61.605 60.183 1.422 RESID 125 (I): CB 39.533 39.533 38.415 1.118 RESID 125 (I): H 9.498 9.498 8.812 0.686 RESID 126 (V): N 126.693 126.693 125.099 1.594 RESID 126 (V): HA 4.595 4.595 4.586 0.009 RESID 126 (V): CA 58.380 58.380 58.303 0.077 RESID 126 (V): CB 32.597 32.597 32.735 -0.138 RESID 126 (V): H 8.169 8.169 8.098 0.071 RESID 127 (P): HA 4.044 4.044 4.605 -0.561 RESID 127 (P): CA 63.380 63.380 63.147 0.233 RESID 127 (P): CB 31.735 31.735 32.894 -1.159 RESID 128 (G): N 108.589 108.589 105.866 2.723 RESID 128 (G): CA 45.443 45.443 45.422 0.021 RESID 128 (G): H 8.022 8.022 8.705 -0.683 RESID 129 (S): N 113.115 113.115 113.899 -0.784 RESID 129 (S): H 7.992 7.992 7.557 0.435 RESID 130 (N): N 120.738 120.738 121.639 -0.901 RESID 130 (N): C 178.419 178.419 176.950 1.469 RESID 130 (N): CA 57.337 57.337 56.203 1.134 RESID 130 (N): CB 41.958 41.958 38.528 3.430 RESID 130 (N): H 8.313 8.313 8.878 -0.565 RESID 131 (K): N 119.159 119.159 119.438 -0.279 RESID 131 (K): HA 4.021 4.021 4.342 -0.321 RESID 131 (K): CA 58.749 58.749 57.760 0.989 RESID 131 (K): CB 29.565 29.565 32.489 -2.924 RESID 131 (K): H 7.881 7.881 8.188 -0.307 RESID 132 (K): N 117.399 117.399 120.123 -2.724 RESID 132 (K): CA 58.413 58.413 58.686 -0.273 RESID 132 (K): CB 30.694 30.694 31.762 -1.068 RESID 132 (K): H 7.765 7.765 8.310 -0.545 RESID 133 (K): N 119.160 119.160 117.989 1.171 RESID 133 (K): CA 58.266 58.266 59.341 -1.075 RESID 133 (K): CB 30.981 30.981 32.362 -1.381 RESID 133 (K): H 8.070 8.070 7.629 0.441 RESID 134 (D): N 120.602 120.602 116.553 4.049 RESID 134 (D): CA 55.586 55.586 52.994 2.592 RESID 134 (D): CB 41.898 41.898 40.713 1.185 RESID 134 (D): H 8.255 8.255 7.701 0.554 RESID 135 (G): N 108.785 108.785 108.475 0.310 RESID 135 (G): CA 45.536 45.536 45.705 -0.169 RESID 135 (G): H 8.451 8.451 8.156 0.295 RESID 136 (K): N 120.171 120.171 117.590 2.581 RESID 136 (K): H 8.127 8.127 8.159 -0.032 RESID 137 (N): N 118.588 118.588 118.214 0.374 RESID 137 (N): H 8.481 8.481 7.933 0.548 RESID 138 (K): N 121.739 121.739 119.988 1.751 RESID 138 (K): HA 4.241 4.241 3.613 0.628 RESID 138 (K): CA 56.760 56.760 58.941 -2.182 RESID 138 (K): CB 32.691 32.691 31.781 0.910 RESID 138 (K): H 8.318 8.318 8.536 -0.218 RESID 139 (E): N 120.980 120.980 118.974 2.006 RESID 139 (E): CA 57.235 57.235 59.658 -2.423 RESID 139 (E): CB 29.893 29.893 29.194 0.699 RESID 139 (E): H 8.478 8.478 8.593 -0.115 RESID 142 (Y): N 119.214 119.214 118.635 0.579 RESID 142 (Y): HA 5.023 5.023 3.975 1.048 RESID 142 (Y): C 175.419 175.419 178.116 -2.697 RESID 142 (Y): CA 57.200 57.200 58.238 -1.038 RESID 142 (Y): CB 39.165 39.165 37.113 2.052 RESID 142 (Y): H 7.992 7.992 7.812 0.180 RESID 143 (K): N 123.500 123.500 119.339 4.161 RESID 143 (K): HA 3.628 3.628 3.840 -0.212 RESID 143 (K): CA 59.619 59.619 59.863 -0.244 RESID 143 (K): CB 31.869 31.869 32.232 -0.363 RESID 143 (K): H 7.377 7.377 8.333 -0.956 RESID 144 (E): N 118.669 118.669 119.196 -0.527 RESID 144 (E): HA 4.735 4.735 4.032 0.703 RESID 144 (E): CA 59.865 59.865 59.332 0.533 RESID 144 (E): CB 29.004 29.004 29.090 -0.086 RESID 144 (E): H 8.583 8.583 8.096 0.487 RESID 145 (S): N 116.081 116.081 116.162 -0.081 RESID 145 (S): HA 4.448 4.448 4.256 0.192 RESID 145 (S): CB 64.178 64.178 62.938 1.240 RESID 145 (S): H 8.117 8.117 7.991 0.126 RESID 146 (F): N 122.134 122.134 121.982 0.152 RESID 146 (F): HA 4.022 4.022 4.227 -0.205 RESID 146 (F): C 175.751 175.751 177.637 -1.886 RESID 146 (F): CA 62.159 62.159 59.291 2.868 RESID 146 (F): CB 39.533 39.533 38.093 1.440 RESID 146 (F): H 8.553 8.553 8.105 0.448 RESID 147 (N): N 117.856 117.856 117.589 0.267 RESID 147 (N): HA 4.269 4.269 4.392 -0.123 RESID 147 (N): CA 55.881 55.881 56.350 -0.469 RESID 147 (N): CB 37.663 37.663 37.925 -0.262 RESID 147 (N): H 8.809 8.809 8.807 0.002 RESID 148 (E): N 119.708 119.708 120.482 -0.774 RESID 148 (E): HA 4.021 4.021 4.105 -0.084 RESID 148 (E): CA 59.385 59.385 59.299 0.086 RESID 148 (E): CB 29.784 29.784 29.536 0.248 RESID 148 (E): H 7.778 7.778 7.953 -0.175 RESID 149 (V): N 119.680 119.680 120.095 -0.415 RESID 149 (V): HA 3.556 3.556 3.721 -0.165 RESID 149 (V): CA 66.625 66.625 67.472 -0.847 RESID 149 (V): CB 31.368 31.368 31.896 -0.528 RESID 149 (V): H 8.023 8.023 7.999 0.024 RESID 150 (V): N 119.684 119.684 115.941 3.743 RESID 150 (V): HA 3.163 3.163 3.601 -0.438 RESID 150 (V): C 177.270 177.270 177.884 -0.614 RESID 150 (V): CA 67.984 67.984 66.162 1.822 RESID 150 (V): CB 30.848 30.848 31.096 -0.248 RESID 150 (V): H 8.480 8.480 8.556 -0.076 RESID 151 (K): N 118.648 118.648 120.497 -1.849 RESID 151 (K): HA 4.027 4.027 4.092 -0.065 RESID 151 (K): CA 59.691 59.691 59.059 0.632 RESID 151 (K): CB 32.346 32.346 31.844 0.502 RESID 151 (K): H 7.584 7.584 7.871 -0.287 RESID 152 (E): N 120.177 120.177 119.936 0.241 RESID 152 (E): HA 4.046 4.046 4.005 0.041 RESID 152 (E): CA 59.932 59.932 59.837 0.095 RESID 152 (E): CB 29.663 29.663 29.588 0.075 RESID 152 (E): H 7.528 7.528 7.844 -0.316 RESID 153 (V): N 120.413 120.413 116.048 4.365 RESID 153 (V): HA 3.421 3.421 3.836 -0.415 RESID 153 (V): CA 67.196 67.196 65.767 1.429 RESID 153 (V): CB 31.600 31.600 31.387 0.213 RESID 153 (V): H 8.665 8.665 7.957 0.708 RESID 154 (Q): N 118.232 118.232 120.035 -1.803 RESID 154 (Q): HA 3.982 3.982 4.031 -0.049 RESID 154 (Q): CA 59.651 59.651 58.564 1.087 RESID 154 (Q): CB 28.478 28.478 28.796 -0.318 RESID 154 (Q): H 8.950 8.950 7.889 1.061 RESID 155 (A): N 120.568 120.568 121.348 -0.780 RESID 155 (A): HA 4.223 4.223 4.274 -0.051 RESID 155 (A): CA 55.071 55.071 53.793 1.278 RESID 155 (A): CB 17.952 17.952 19.757 -1.805 RESID 155 (A): H 7.486 7.486 8.006 -0.520 N HA C CA CB H RESID 38 (K): ----- -0.119 0.726 1.443 0.300 ----- RESID 39 (L): 1.908 0.196 0.166 -0.843 -1.135 -0.186 RESID 40 (N): 2.409 -0.380 -1.399 1.551 2.192 1.277 RESID 41 (K): -4.656 -0.081 0.279 0.794 0.324 -0.111 RESID 42 (K): -1.233 -0.007 1.064 1.037 1.586 -1.026 RESID 43 (V): 3.095 -0.780 ----- 1.203 0.023 1.012 RESID 44 (L): -1.734 -0.127 ----- -0.148 -0.353 0.368 RESID 45 (K): 1.602 0.010 ----- 1.037 1.023 -0.412 RESID 46 (T): -0.427 0.766 -0.032 ----- -0.117 -0.247 RESID 47 (V): 0.214 -0.663 ----- 1.914 -0.012 0.166 RESID 48 (K): 3.115 0.334 0.840 0.408 0.421 0.271 RESID 49 (K): 0.681 -0.111 ----- 1.429 1.273 0.401 RESID 50 (A): -0.169 -0.710 ----- -0.090 1.040 0.694 RESID 51 (S): 1.264 0.646 1.924 -0.073 -0.236 0.310 RESID 52 (K): 2.892 -0.068 0.026 0.729 -0.484 -0.048 RESID 53 (A): -0.819 -0.149 -0.886 0.459 0.383 -0.509 RESID 54 (K): -4.048 0.099 ----- -0.405 -0.966 -0.382 RESID 55 (N): 1.979 0.549 -1.998 -2.759 0.880 0.243 RESID 56 (V): -4.566 1.058 0.208 -0.701 1.763 -0.010 RESID 57 (K): -0.266 0.070 0.719 0.742 -2.305 0.393 RESID 58 (R): 1.544 -0.085 0.613 0.791 0.874 0.005 RESID 59 (G): -0.954 ----- ----- 0.259 ----- -0.667 RESID 60 (V): -3.146 -0.299 -0.350 2.252 -0.076 -0.395 RESID 61 (K): -0.838 -0.132 1.412 0.411 0.081 -0.428 RESID 62 (E): -2.066 -0.220 ----- -0.662 0.054 1.013 RESID 63 (V): 3.606 0.664 ----- 2.062 0.314 0.232 RESID 64 (V): -1.961 -0.172 -0.268 0.811 -0.103 0.504 RESID 65 (K): -2.165 0.008 ----- -0.145 0.470 -0.314 RESID 66 (A): -0.673 -0.098 0.296 0.343 0.747 -0.374 RESID 67 (L): -0.274 0.177 ----- 0.474 0.528 0.759 RESID 68 (R): -1.264 -0.233 ----- 2.048 -0.271 0.208 RESID 69 (K): 0.183 0.093 -1.109 -1.120 -0.513 -0.101 RESID 70 (G): 1.167 ----- ----- 0.459 ----- -0.643 RESID 71 (E): 0.272 -0.057 -0.705 1.219 0.044 -0.762 RESID 72 (K): -3.320 0.753 -0.316 -3.679 2.153 1.021 RESID 73 (G): -7.171 ----- -2.024 1.279 ----- -1.115 RESID 74 (L): 4.098 0.237 -1.263 0.978 1.639 0.810 RESID 75 (V): 8.843 0.314 -0.853 0.374 -0.836 0.107 RESID 76 (V): 0.816 0.399 -0.976 -0.190 -0.203 -0.189 RESID 77 (I): 0.048 -0.088 0.427 1.855 0.617 -0.056 RESID 78 (A): 0.154 -0.654 -0.431 2.286 -0.975 0.703 RESID 79 (G): -4.420 ----- -0.511 -0.439 ----- 0.171 RESID 80 (D): -0.511 0.190 ----- -0.756 -1.520 0.702 RESID 81 (I): -0.961 0.333 -0.893 -0.252 -2.259 -0.614 RESID 82 (W): 1.467 -0.609 ----- 1.630 3.235 -0.080 RESID 83 (P): ----- -0.331 ----- 0.260 1.322 ----- RESID 84 (A): 1.486 -0.331 ----- 1.328 0.804 -0.323 RESID 85 (D): -6.046 -0.109 -0.705 -1.422 -0.520 -0.693 RESID 86 (V): -1.819 0.165 -1.776 -0.462 0.906 -0.045 RESID 87 (I): -12.463 0.895 0.207 -5.322 3.035 -1.135 RESID 88 (S): 1.582 0.210 ----- 1.075 -1.157 -0.098 RESID 89 (H): ----- 0.163 ----- -2.547 0.665 ----- RESID 90 (I): -0.476 -0.317 ----- -1.709 -1.873 -0.509 RESID 91 (P): ----- -1.448 -1.752 1.058 -0.191 ----- RESID 92 (V): -4.967 -0.232 ----- 0.483 0.222 -1.245 RESID 93 (L): 0.994 0.088 1.772 -0.261 1.885 -0.185 RESID 94 (C): -1.229 -0.452 -0.420 2.215 -1.272 0.256 RESID 95 (E): 1.492 0.091 ----- 1.106 -0.381 -0.077 RESID 96 (D): 2.558 -0.349 0.558 0.995 -0.673 0.722 RESID 97 (H): -0.364 -0.265 -0.975 1.363 -2.570 -0.306 RESID 98 (S): 0.663 0.231 1.623 0.218 -1.435 -0.093 RESID 99 (V): -0.769 0.326 ----- 0.069 0.505 0.547 RESID 100 (P): ----- 0.170 -2.003 0.872 -0.330 ----- RESID 101 (Y): -3.576 0.245 ----- -1.333 0.007 -1.451 RESID 102 (I): -6.379 0.014 -1.742 -4.712 0.869 -0.097 RESID 103 (F): -2.147 -0.265 0.191 -0.886 -0.406 -0.436 RESID 104 (I): -5.795 0.219 ----- -0.478 -2.622 0.097 RESID 105 (P): ----- -0.486 ----- 3.600 3.196 ----- RESID 106 (S): -9.478 0.686 ----- -2.439 1.321 -0.943 RESID 107 (K): -0.379 0.488 ----- -1.154 -0.576 0.007 RESID 108 (Q): 4.694 -0.045 ----- -0.609 0.658 -0.045 RESID 109 (D): 2.487 0.046 ----- -0.219 0.249 -0.422 RESID 110 (L): -0.670 -0.026 0.207 -1.149 -0.476 -0.475 RESID 111 (G): -0.148 ----- -0.236 -0.350 ----- -0.182 RESID 112 (A): -1.341 0.147 ----- -0.794 -0.082 -0.049 RESID 113 (A): 0.771 0.229 ----- -0.837 -0.049 -0.490 RESID 114 (G): 0.208 ----- ----- 0.143 ----- -0.118 RESID 115 (A): ----- 0.027 ----- 0.301 3.057 ----- RESID 116 (T): 6.051 ----- ----- -3.586 -6.040 0.793 RESID 118 (R): 1.731 ----- ----- ----- ----- 0.064 RESID 120 (T): 4.736 ----- -1.944 ----- ----- -0.131 RESID 121 (S): -4.438 0.033 ----- -0.756 0.838 -1.193 RESID 122 (V): -0.296 0.583 ----- 0.181 0.643 -0.274 RESID 123 (V): -8.964 0.133 -0.419 -0.821 1.105 0.682 RESID 124 (F): -6.299 0.248 1.361 -2.005 0.180 0.135 RESID 125 (I): 3.636 0.046 -1.278 1.422 1.118 0.686 RESID 126 (V): 1.594 0.009 ----- 0.077 -0.138 0.071 RESID 127 (P): ----- -0.561 ----- 0.233 -1.159 ----- RESID 128 (G): 2.723 ----- ----- 0.021 ----- -0.683 RESID 129 (S): -0.784 ----- ----- ----- ----- 0.435 RESID 130 (N): -0.901 ----- 1.469 1.134 3.430 -0.565 RESID 131 (K): -0.279 -0.321 ----- 0.989 -2.924 -0.307 RESID 132 (K): -2.724 ----- ----- -0.273 -1.068 -0.545 RESID 133 (K): 1.171 ----- ----- -1.075 -1.381 0.441 RESID 134 (D): 4.049 ----- ----- 2.592 1.185 0.554 RESID 135 (G): 0.310 ----- ----- -0.169 ----- 0.295 RESID 136 (K): 2.581 ----- ----- ----- ----- -0.032 RESID 137 (N): 0.374 ----- ----- ----- ----- 0.548 RESID 138 (K): 1.751 0.628 ----- -2.182 0.910 -0.218 RESID 139 (E): 2.006 ----- ----- -2.423 0.699 -0.115 RESID 142 (Y): 0.579 1.048 -2.697 -1.038 2.052 0.180 RESID 143 (K): 4.161 -0.212 ----- -0.244 -0.363 -0.956 RESID 144 (E): -0.527 0.703 ----- 0.533 -0.086 0.487 RESID 145 (S): -0.081 0.192 ----- ----- 1.240 0.126 RESID 146 (F): 0.152 -0.205 -1.886 2.868 1.440 0.448 RESID 147 (N): 0.267 -0.123 ----- -0.469 -0.262 0.002 RESID 148 (E): -0.774 -0.084 ----- 0.086 0.248 -0.175 RESID 149 (V): -0.415 -0.165 ----- -0.847 -0.528 0.024 RESID 150 (V): 3.743 -0.438 -0.614 1.822 -0.248 -0.076 RESID 151 (K): -1.849 -0.065 ----- 0.632 0.502 -0.287 RESID 152 (E): 0.241 0.041 ----- 0.095 0.075 -0.316 RESID 153 (V): 4.365 -0.415 ----- 1.429 0.213 0.708 RESID 154 (Q): -1.803 -0.049 ----- 1.087 -0.318 1.061 RESID 155 (A): -0.780 -0.051 ----- 1.278 -1.805 -0.520 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 107 Average Difference: 0.287 +/- 3.225 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 112 Average Difference: -0.045 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 51 Average Difference: 0.321 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 107 Average Difference: -0.084 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 101 Average Difference: -0.131 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 107 Average Difference: 0.041 +/- 0.547 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.290 1.745 RESID 37 (K): HA 4.064 4.064 4.341 -0.277 RESID 37 (K): H 7.786 7.786 8.387 -0.601 RESID 38 (K): HA 4.026 4.026 4.109 -0.083 RESID 38 (K): C 179.176 179.176 178.363 0.813 RESID 38 (K): CA 59.781 59.781 58.703 1.079 RESID 38 (K): CB 32.626 32.626 31.944 0.682 RESID 39 (L): N 122.003 122.003 120.553 1.450 RESID 39 (L): HA 4.159 4.159 3.948 0.211 RESID 39 (L): C 178.232 178.232 178.531 -0.299 RESID 39 (L): CA 57.470 57.470 58.887 -1.417 RESID 39 (L): CB 40.343 40.343 41.216 -0.873 RESID 39 (L): H 7.877 7.877 8.184 -0.307 RESID 40 (N): N 118.692 118.692 115.711 2.981 RESID 40 (N): HA 3.997 3.997 4.337 -0.340 RESID 40 (N): C 176.054 176.054 177.336 -1.282 RESID 40 (N): CA 57.622 57.622 56.034 1.588 RESID 40 (N): CB 40.113 40.113 38.021 2.092 RESID 40 (N): H 9.313 9.313 7.971 1.342 RESID 41 (K): N 115.497 115.497 120.116 -4.619 RESID 41 (K): HA 3.928 3.928 3.991 -0.063 RESID 41 (K): C 179.133 179.133 178.927 0.206 RESID 41 (K): CA 59.909 59.909 58.990 0.919 RESID 41 (K): CB 32.256 32.256 31.750 0.506 RESID 41 (K): H 7.230 7.230 7.391 -0.161 RESID 42 (K): N 118.961 118.961 118.802 0.159 RESID 42 (K): HA 4.040 4.040 4.095 -0.055 RESID 42 (K): C 180.272 180.272 179.141 1.131 RESID 42 (K): CA 59.988 59.988 59.228 0.759 RESID 42 (K): CB 33.462 33.462 32.123 1.339 RESID 42 (K): H 7.367 7.367 8.086 -0.719 RESID 43 (V): N 122.400 122.400 119.217 3.183 RESID 43 (V): HA 3.303 3.303 4.055 -0.752 RESID 43 (V): CA 67.430 67.430 66.049 1.381 RESID 43 (V): CB 31.374 31.374 31.074 0.300 RESID 43 (V): H 9.215 9.215 8.274 0.941 RESID 44 (L): N 119.626 119.626 122.283 -2.657 RESID 44 (L): HA 3.833 3.833 4.441 -0.608 RESID 44 (L): CA 58.453 58.453 58.012 0.441 RESID 44 (L): CB 41.171 41.171 41.896 -0.725 RESID 44 (L): H 8.471 8.471 8.225 0.246 RESID 45 (K): N 119.761 119.761 117.681 2.080 RESID 45 (K): HA 4.026 4.026 4.036 -0.010 RESID 45 (K): CA 59.919 59.919 59.508 0.411 RESID 45 (K): CB 32.430 32.430 31.933 0.497 RESID 45 (K): H 7.883 7.883 8.261 -0.378 RESID 46 (T): N 116.469 116.469 117.176 -0.707 RESID 46 (T): HA 4.339 4.339 4.024 0.315 RESID 46 (T): C 175.987 175.987 176.396 -0.409 RESID 46 (T): CB 68.013 68.013 68.240 -0.227 RESID 46 (T): H 7.805 7.805 8.096 -0.291 RESID 47 (V): N 121.907 121.907 121.321 0.586 RESID 47 (V): HA 3.232 3.232 3.921 -0.689 RESID 47 (V): CA 67.331 67.331 65.687 1.644 RESID 47 (V): CB 31.438 31.438 31.644 -0.206 RESID 47 (V): H 8.782 8.782 8.340 0.442 RESID 48 (K): N 122.393 122.393 119.374 3.019 RESID 48 (K): HA 4.258 4.258 4.051 0.207 RESID 48 (K): C 179.808 179.808 178.914 0.894 RESID 48 (K): CA 59.999 59.999 59.672 0.327 RESID 48 (K): CB 32.553 32.553 32.158 0.395 RESID 48 (K): H 8.171 8.171 8.050 0.121 RESID 49 (K): N 118.852 118.852 118.388 0.464 RESID 49 (K): HA 3.973 3.973 4.094 -0.121 RESID 49 (K): CA 59.811 59.811 58.895 0.916 RESID 49 (K): CB 33.389 33.389 32.572 0.817 RESID 49 (K): H 7.941 7.941 7.803 0.139 RESID 50 (A): N 122.047 122.047 120.489 1.558 RESID 50 (A): HA 3.496 3.496 4.134 -0.638 RESID 50 (A): CA 54.709 54.709 54.085 0.624 RESID 50 (A): CB 18.917 18.917 18.381 0.535 RESID 50 (A): H 8.544 8.544 8.088 0.456 RESID 51 (S): N 116.561 116.561 115.501 1.060 RESID 51 (S): HA 4.730 4.730 4.147 0.583 RESID 51 (S): C 178.560 178.560 176.767 1.793 RESID 51 (S): CA 61.680 61.680 61.620 0.060 RESID 51 (S): CB 62.551 62.551 63.009 -0.458 RESID 51 (S): H 8.551 8.551 8.196 0.355 RESID 52 (K): N 124.890 124.890 120.369 4.521 RESID 52 (K): HA 4.072 4.072 4.077 -0.005 RESID 52 (K): C 177.377 177.377 177.314 0.063 RESID 52 (K): CA 58.931 58.931 58.550 0.381 RESID 52 (K): CB 31.961 31.961 32.178 -0.217 RESID 52 (K): H 7.578 7.578 7.661 -0.083 RESID 53 (A): N 118.628 118.628 118.774 -0.146 RESID 53 (A): HA 4.285 4.285 4.458 -0.173 RESID 53 (A): C 175.061 175.061 176.742 -1.681 RESID 53 (A): CA 51.822 51.822 51.356 0.466 RESID 53 (A): CB 19.390 19.390 19.362 0.028 RESID 53 (A): H 7.112 7.112 7.621 -0.509 RESID 54 (K): N 111.984 111.984 116.812 -4.828 RESID 54 (K): HA 4.026 4.026 3.998 0.028 RESID 54 (K): CA 57.222 57.222 57.114 0.108 RESID 54 (K): CB 28.387 28.387 30.319 -1.932 RESID 54 (K): H 7.653 7.653 7.986 -0.333 RESID 55 (N): N 116.088 116.088 115.427 0.661 RESID 55 (N): HA 5.102 5.102 4.870 0.232 RESID 55 (N): C 172.975 172.975 174.241 -1.266 RESID 55 (N): CA 51.215 51.215 52.688 -1.473 RESID 55 (N): CB 40.316 40.316 39.151 1.165 RESID 55 (N): H 8.118 8.118 7.722 0.396 RESID 56 (V): N 114.959 114.959 118.533 -3.574 RESID 56 (V): HA 4.938 4.938 4.129 0.809 RESID 56 (V): C 175.409 175.409 173.427 1.982 RESID 56 (V): CA 60.901 60.901 60.405 0.496 RESID 56 (V): CB 35.368 35.368 33.884 1.484 RESID 56 (V): H 7.628 7.628 7.464 0.164 RESID 57 (K): N 126.485 126.485 126.414 0.071 RESID 57 (K): HA 4.712 4.712 4.592 0.120 RESID 57 (K): C 175.394 175.394 174.504 0.890 RESID 57 (K): CA 54.485 54.485 54.484 0.001 RESID 57 (K): CB 33.669 33.669 36.203 -2.534 RESID 57 (K): H 8.987 8.987 8.437 0.550 RESID 58 (R): N 122.011 122.011 120.024 1.987 RESID 58 (R): HA 4.837 4.837 5.228 -0.391 RESID 58 (R): C 175.930 175.930 175.796 0.134 RESID 58 (R): CA 55.872 55.872 54.737 1.135 RESID 58 (R): CB 33.513 33.513 33.839 -0.326 RESID 58 (R): H 9.024 9.024 8.592 0.432 RESID 59 (G): N 111.007 111.007 111.120 -0.113 RESID 59 (G): CA 44.790 44.790 44.543 0.247 RESID 59 (G): H 8.315 8.315 9.021 -0.706 RESID 60 (V): N 119.423 119.423 121.966 -2.543 RESID 60 (V): HA 3.156 3.156 3.521 -0.365 RESID 60 (V): C 176.562 176.562 176.898 -0.336 RESID 60 (V): CA 68.037 68.037 65.811 2.226 RESID 60 (V): CB 32.050 32.050 31.985 0.064 RESID 60 (V): H 8.152 8.152 8.715 -0.563 RESID 61 (K): N 117.316 117.316 119.023 -1.707 RESID 61 (K): HA 3.919 3.919 3.999 -0.080 RESID 61 (K): C 180.130 180.130 178.329 1.801 RESID 61 (K): CA 60.157 60.157 59.846 0.311 RESID 61 (K): CB 32.041 32.041 32.113 -0.072 RESID 61 (K): H 8.156 8.156 8.389 -0.233 RESID 62 (E): N 117.535 117.535 118.783 -1.248 RESID 62 (E): HA 3.961 3.961 4.168 -0.207 RESID 62 (E): CA 58.787 58.787 59.232 -0.445 RESID 62 (E): CB 29.843 29.843 29.086 0.757 RESID 62 (E): H 8.531 8.531 8.107 0.424 RESID 63 (V): N 120.589 120.589 117.182 3.407 RESID 63 (V): HA 3.498 3.498 2.470 1.028 RESID 63 (V): CA 68.099 68.099 65.803 2.296 RESID 63 (V): CB 31.376 31.376 30.453 0.923 RESID 63 (V): H 8.255 8.255 8.151 0.104 RESID 64 (V): N 118.570 118.570 120.495 -1.925 RESID 64 (V): HA 3.359 3.359 3.428 -0.069 RESID 64 (V): C 177.549 177.549 177.847 -0.298 RESID 64 (V): CA 67.456 67.456 66.443 1.013 RESID 64 (V): CB 31.233 31.233 31.083 0.150 RESID 64 (V): H 8.535 8.535 7.908 0.627 RESID 65 (K): N 117.926 117.926 120.460 -2.534 RESID 65 (K): HA 3.875 3.875 3.892 -0.017 RESID 65 (K): CA 59.811 59.811 59.863 -0.052 RESID 65 (K): CB 32.715 32.715 32.323 0.392 RESID 65 (K): H 7.538 7.538 7.881 -0.343 RESID 66 (A): N 120.475 120.475 120.895 -0.420 RESID 66 (A): HA 4.071 4.071 4.194 -0.123 RESID 66 (A): C 179.596 179.596 179.510 0.086 RESID 66 (A): CA 55.051 55.051 54.775 0.276 RESID 66 (A): CB 18.901 18.901 18.306 0.595 RESID 66 (A): H 7.496 7.496 7.869 -0.373 RESID 67 (L): N 119.357 119.357 119.147 0.210 RESID 67 (L): HA 3.854 3.854 3.924 -0.070 RESID 67 (L): CA 57.859 57.859 57.218 0.641 RESID 67 (L): CB 42.442 42.442 42.045 0.397 RESID 67 (L): H 8.376 8.376 7.705 0.671 RESID 68 (R): N 116.045 116.045 117.644 -1.599 RESID 68 (R): HA 3.802 3.802 4.093 -0.291 RESID 68 (R): CA 59.306 59.306 57.285 2.021 RESID 68 (R): CB 29.759 29.759 30.254 -0.495 RESID 68 (R): H 8.091 8.091 7.920 0.171 RESID 69 (K): N 117.845 117.845 117.381 0.464 RESID 69 (K): HA 4.255 4.255 4.130 0.125 RESID 69 (K): C 176.831 176.831 177.627 -0.796 RESID 69 (K): CA 56.548 56.548 57.194 -0.645 RESID 69 (K): CB 32.710 32.710 33.143 -0.433 RESID 69 (K): H 7.616 7.616 8.011 -0.395 RESID 70 (G): N 106.783 106.783 104.454 2.329 RESID 70 (G): CA 45.537 45.537 44.937 0.600 RESID 70 (G): H 7.739 7.739 8.219 -0.480 RESID 71 (E): N 119.424 119.424 117.222 2.202 RESID 71 (E): HA 4.226 4.226 4.570 -0.344 RESID 71 (E): C 175.400 175.400 176.486 -1.086 RESID 71 (E): CA 57.414 57.414 55.666 1.748 RESID 71 (E): CB 29.442 29.442 30.418 -0.976 RESID 71 (E): H 7.698 7.698 7.884 -0.186 RESID 72 (K): N 118.290 118.290 121.504 -3.214 RESID 72 (K): HA 4.903 4.903 4.379 0.524 RESID 72 (K): C 175.809 175.809 176.374 -0.565 RESID 72 (K): CA 53.791 53.791 57.416 -3.625 RESID 72 (K): CB 34.781 34.781 32.574 2.207 RESID 72 (K): H 8.223 8.223 7.569 0.654 RESID 73 (G): N 104.682 104.682 108.816 -4.134 RESID 73 (G): C 171.884 171.884 173.860 -1.976 RESID 73 (G): CA 46.360 46.360 44.988 1.372 RESID 73 (G): H 7.217 7.217 8.225 -1.008 RESID 74 (L): N 125.372 125.372 122.747 2.625 RESID 74 (L): HA 4.994 4.994 4.925 0.069 RESID 74 (L): C 174.380 174.380 176.027 -1.647 RESID 74 (L): CA 54.363 54.363 53.318 1.045 RESID 74 (L): CB 47.028 47.028 42.094 4.934 RESID 74 (L): H 8.945 8.945 8.161 0.784 RESID 75 (V): N 130.967 130.967 126.554 4.413 RESID 75 (V): HA 4.644 4.644 4.219 0.425 RESID 75 (V): C 173.667 173.667 174.690 -1.023 RESID 75 (V): CA 62.273 62.273 62.490 -0.217 RESID 75 (V): CB 32.591 32.591 33.103 -0.512 RESID 75 (V): H 8.551 8.551 8.592 -0.041 RESID 76 (V): N 127.493 127.493 126.184 1.309 RESID 76 (V): HA 4.660 4.660 4.401 0.259 RESID 76 (V): C 173.669 173.669 174.760 -1.091 RESID 76 (V): CA 60.899 60.899 60.707 0.192 RESID 76 (V): CB 33.346 33.346 33.528 -0.182 RESID 76 (V): H 8.804 8.804 8.843 -0.039 RESID 77 (I): N 125.646 125.646 126.556 -0.910 RESID 77 (I): HA 4.444 4.444 4.725 -0.281 RESID 77 (I): C 174.817 174.817 174.572 0.245 RESID 77 (I): CA 59.700 59.700 58.512 1.188 RESID 77 (I): CB 39.977 39.977 40.015 -0.038 RESID 77 (I): H 8.613 8.613 8.716 -0.103 RESID 78 (A): N 128.691 128.691 128.746 -0.055 RESID 78 (A): HA 4.459 4.459 5.086 -0.627 RESID 78 (A): C 177.584 177.584 177.813 -0.229 RESID 78 (A): CA 52.372 52.372 50.117 2.255 RESID 78 (A): CB 19.504 19.504 21.079 -1.575 RESID 78 (A): H 8.565 8.565 7.896 0.669 RESID 79 (G): N 103.957 103.957 107.223 -3.266 RESID 79 (G): C 173.252 173.252 173.593 -0.341 RESID 79 (G): CA 45.764 45.764 46.248 -0.484 RESID 79 (G): H 9.083 9.083 8.700 0.383 RESID 80 (D): N 118.632 118.632 118.185 0.447 RESID 80 (D): HA 4.918 4.918 4.991 -0.073 RESID 80 (D): CA 52.689 52.689 53.399 -0.710 RESID 80 (D): CB 39.118 39.118 40.776 -1.658 RESID 80 (D): H 8.695 8.695 7.711 0.984 RESID 81 (I): N 117.935 117.935 118.383 -0.448 RESID 81 (I): HA 4.179 4.179 4.596 -0.417 RESID 81 (I): C 172.890 172.890 174.496 -1.606 RESID 81 (I): CA 59.242 59.242 59.547 -0.305 RESID 81 (I): CB 39.253 39.253 41.340 -2.087 RESID 81 (I): H 6.730 6.730 7.379 -0.649 RESID 82 (W): N 123.585 123.585 124.385 -0.800 RESID 82 (W): HA 4.587 4.587 5.169 -0.582 RESID 82 (W): CA 55.386 55.386 54.982 0.404 RESID 82 (W): CB 32.147 32.147 31.065 1.082 RESID 82 (W): H 7.804 7.804 8.755 -0.951 RESID 83 (P): HA 4.248 4.248 4.782 -0.534 RESID 83 (P): CA 62.712 62.712 62.712 0.000 RESID 83 (P): CB 34.011 34.011 32.511 1.500 RESID 84 (A): N 121.827 121.827 119.729 2.098 RESID 84 (A): HA 3.969 3.969 3.753 0.216 RESID 84 (A): CA 54.183 54.183 53.009 1.174 RESID 84 (A): CB 19.404 19.404 18.339 1.065 RESID 84 (A): H 8.198 8.198 8.326 -0.128 RESID 85 (D): N 114.049 114.049 118.918 -4.869 RESID 85 (D): HA 4.301 4.301 4.121 0.180 RESID 85 (D): C 177.428 177.428 177.433 -0.005 RESID 85 (D): CA 55.777 55.777 56.662 -0.885 RESID 85 (D): CB 40.060 40.060 40.293 -0.233 RESID 85 (D): H 8.008 8.008 8.460 -0.452 RESID 86 (V): N 116.790 116.790 115.685 1.105 RESID 86 (V): HA 3.841 3.841 3.459 0.382 RESID 86 (V): C 176.231 176.231 177.504 -1.273 RESID 86 (V): CA 65.332 65.332 65.060 0.272 RESID 86 (V): CB 32.123 32.123 31.228 0.895 RESID 86 (V): H 7.542 7.542 6.922 0.620 RESID 87 (I): N 107.529 107.529 119.047 -11.518 RESID 87 (I): HA 4.638 4.638 3.484 1.154 RESID 87 (I): C 178.026 178.026 177.709 0.317 RESID 87 (I): CA 59.806 59.806 64.582 -4.776 RESID 87 (I): CB 40.742 40.742 37.274 3.468 RESID 87 (I): H 7.310 7.310 7.967 -0.657 RESID 88 (S): N 116.004 116.004 113.220 2.784 RESID 88 (S): HA 4.566 4.566 4.392 0.174 RESID 88 (S): CA 61.760 61.760 60.541 1.219 RESID 88 (S): CB 62.391 62.391 63.475 -1.084 RESID 88 (S): H 7.827 7.827 7.627 0.200 RESID 89 (H): HA 4.572 4.572 4.323 0.249 RESID 89 (H): CA 56.789 56.789 58.337 -1.548 RESID 89 (H): CB 30.527 30.527 29.668 0.859 RESID 90 (I): N 120.579 120.579 120.432 0.147 RESID 90 (I): HA 3.512 3.512 3.708 -0.196 RESID 90 (I): CA 65.424 65.424 66.360 -0.936 RESID 90 (I): CB 34.176 34.176 35.037 -0.861 RESID 90 (I): H 7.764 7.764 7.927 -0.163 RESID 91 (P): HA 2.942 2.942 4.408 -1.466 RESID 91 (P): C 177.032 177.032 178.947 -1.915 RESID 91 (P): CA 66.842 66.842 65.722 1.120 RESID 91 (P): CB 31.206 31.206 31.417 -0.211 RESID 92 (V): N 114.379 114.379 119.427 -5.048 RESID 92 (V): HA 3.574 3.574 3.827 -0.253 RESID 92 (V): CA 65.900 65.900 65.682 0.218 RESID 92 (V): CB 31.600 31.600 31.514 0.086 RESID 92 (V): H 6.497 6.497 7.844 -1.347 RESID 93 (L): N 120.522 120.522 119.594 0.928 RESID 93 (L): HA 4.227 4.227 4.216 0.011 RESID 93 (L): C 180.251 180.251 178.468 1.783 RESID 93 (L): CA 57.838 57.838 58.279 -0.441 RESID 93 (L): CB 43.172 43.172 41.059 2.113 RESID 93 (L): H 7.460 7.460 7.678 -0.218 RESID 94 (C): N 117.195 117.195 118.418 -1.223 RESID 94 (C): HA 3.867 3.867 4.315 -0.448 RESID 94 (C): C 176.362 176.362 176.521 -0.159 RESID 94 (C): CA 65.379 65.379 63.138 2.241 RESID 94 (C): CB 26.344 26.344 28.204 -1.860 RESID 94 (C): H 8.335 8.335 8.083 0.252 RESID 95 (E): N 120.777 120.777 118.653 2.124 RESID 95 (E): HA 4.209 4.209 4.083 0.126 RESID 95 (E): CA 59.760 59.760 58.651 1.109 RESID 95 (E): CB 29.201 29.201 29.629 -0.428 RESID 95 (E): H 8.235 8.235 8.198 0.037 RESID 96 (D): N 120.910 120.910 118.157 2.753 RESID 96 (D): HA 4.292 4.292 4.544 -0.252 RESID 96 (D): C 177.890 177.890 177.570 0.320 RESID 96 (D): CA 57.235 57.235 55.833 1.402 RESID 96 (D): CB 40.580 40.580 41.421 -0.841 RESID 96 (D): H 8.509 8.509 7.799 0.710 RESID 97 (H): N 115.923 115.923 117.449 -1.526 RESID 97 (H): HA 4.495 4.495 4.847 -0.352 RESID 97 (H): C 173.548 173.548 174.387 -0.839 RESID 97 (H): CA 57.290 57.290 55.312 1.978 RESID 97 (H): CB 29.997 29.997 31.970 -1.973 RESID 97 (H): H 7.635 7.635 7.981 -0.346 RESID 98 (S): N 114.634 114.634 113.818 0.816 RESID 98 (S): HA 4.489 4.489 4.036 0.453 RESID 98 (S): C 173.949 173.949 172.053 1.896 RESID 98 (S): CA 58.842 58.842 59.131 -0.289 RESID 98 (S): CB 61.396 61.396 62.660 -1.264 RESID 98 (S): H 7.888 7.888 7.865 0.023 RESID 99 (V): N 123.090 123.090 123.354 -0.264 RESID 99 (V): HA 4.721 4.721 4.439 0.282 RESID 99 (V): CA 58.978 58.978 58.764 0.214 RESID 99 (V): CB 35.228 35.228 34.734 0.494 RESID 99 (V): H 8.590 8.590 8.098 0.492 RESID 100 (P): HA 4.263 4.263 4.145 0.118 RESID 100 (P): C 173.191 173.191 175.211 -2.020 RESID 100 (P): CA 63.427 63.427 62.522 0.905 RESID 100 (P): CB 31.863 31.863 32.117 -0.254 RESID 101 (Y): N 114.702 114.702 118.097 -3.395 RESID 101 (Y): HA 5.925 5.925 5.573 0.352 RESID 101 (Y): CA 53.501 53.501 54.822 -1.321 RESID 101 (Y): CB 41.793 41.793 41.614 0.179 RESID 101 (Y): H 6.243 6.243 7.624 -1.381 RESID 102 (I): N 111.885 111.885 119.609 -7.724 RESID 102 (I): HA 4.502 4.502 4.504 -0.002 RESID 102 (I): C 172.358 172.358 174.272 -1.914 RESID 102 (I): CA 55.442 55.442 60.366 -4.924 RESID 102 (I): CB 43.124 43.124 42.041 1.083 RESID 102 (I): H 7.986 7.986 8.321 -0.335 RESID 103 (F): N 122.274 122.274 129.600 -7.326 RESID 103 (F): HA 5.087 5.087 5.139 -0.052 RESID 103 (F): C 176.173 176.173 174.182 1.991 RESID 103 (F): CA 56.103 56.103 56.213 -0.110 RESID 103 (F): CB 39.891 39.891 39.886 0.005 RESID 103 (F): H 8.108 8.108 8.790 -0.682 RESID 104 (I): N 114.613 114.613 127.107 -12.494 RESID 104 (I): HA 4.927 4.927 4.028 0.899 RESID 104 (I): CA 57.831 57.831 59.592 -1.761 RESID 104 (I): CB 38.302 38.302 42.121 -3.819 RESID 104 (I): H 8.843 8.843 8.565 0.278 RESID 105 (P): HA 4.093 4.093 4.692 -0.599 RESID 105 (P): CA 66.439 66.439 62.759 3.680 RESID 105 (P): CB 32.879 32.879 30.649 2.230 RESID 106 (S): N 106.896 106.896 118.856 -11.960 RESID 106 (S): HA 5.227 5.227 4.481 0.746 RESID 106 (S): CA 55.373 55.373 57.540 -2.167 RESID 106 (S): CB 64.696 64.696 63.094 1.602 RESID 106 (S): H 7.548 7.548 8.101 -0.553 RESID 107 (K): N 119.881 119.881 123.119 -3.238 RESID 107 (K): HA 4.191 4.191 3.822 0.369 RESID 107 (K): CA 58.623 58.623 60.816 -2.193 RESID 107 (K): CB 30.957 30.957 32.254 -1.297 RESID 107 (K): H 8.328 8.328 8.318 0.010 RESID 108 (Q): N 123.720 123.720 116.939 6.781 RESID 108 (Q): HA 4.013 4.013 3.997 0.016 RESID 108 (Q): CA 58.621 58.621 59.483 -0.862 RESID 108 (Q): CB 28.331 28.331 27.822 0.509 RESID 108 (Q): H 8.543 8.543 8.631 -0.088 RESID 109 (D): N 121.068 121.068 119.619 1.449 RESID 109 (D): HA 4.353 4.353 4.349 0.004 RESID 109 (D): CA 56.941 56.941 56.898 0.043 RESID 109 (D): CB 40.403 40.403 40.220 0.183 RESID 109 (D): H 7.998 7.998 8.350 -0.352 RESID 110 (L): N 120.670 120.670 120.001 0.669 RESID 110 (L): HA 3.967 3.967 3.900 0.067 RESID 110 (L): C 178.753 178.753 179.372 -0.619 RESID 110 (L): CA 57.080 57.080 57.796 -0.716 RESID 110 (L): CB 41.235 41.235 41.544 -0.309 RESID 110 (L): H 7.999 7.999 8.541 -0.542 RESID 111 (G): N 105.512 105.512 106.132 -0.620 RESID 111 (G): C 175.517 175.517 175.851 -0.334 RESID 111 (G): CA 46.745 46.745 47.155 -0.410 RESID 111 (G): H 8.012 8.012 8.178 -0.166 RESID 112 (A): N 122.891 122.891 124.654 -1.763 RESID 112 (A): HA 4.180 4.180 4.079 0.101 RESID 112 (A): CA 53.652 53.652 54.724 -1.073 RESID 112 (A): CB 18.482 18.482 18.394 0.088 RESID 112 (A): H 7.785 7.785 7.993 -0.208 RESID 113 (A): N 121.205 121.205 119.563 1.642 RESID 113 (A): HA 4.213 4.213 4.009 0.204 RESID 113 (A): CA 53.503 53.503 53.775 -0.272 RESID 113 (A): CB 18.897 18.897 19.748 -0.851 RESID 113 (A): H 7.787 7.787 8.266 -0.479 RESID 114 (G): N 104.082 104.082 102.353 1.729 RESID 114 (G): CA 44.764 44.764 45.334 -0.570 RESID 114 (G): H 7.756 7.756 7.605 0.151 RESID 115 (A): HA 4.061 4.061 4.428 -0.367 RESID 115 (A): CA 53.192 53.192 52.337 0.855 RESID 115 (A): CB 19.493 19.493 20.054 -0.561 RESID 116 (T): N 116.258 116.258 114.830 1.428 RESID 116 (T): CA 57.223 57.223 62.020 -4.797 RESID 116 (T): CB 64.784 64.784 69.206 -4.422 RESID 116 (T): H 8.121 8.121 7.805 0.316 RESID 118 (R): N 122.269 122.269 118.182 4.087 RESID 118 (R): H 8.128 8.128 7.749 0.379 RESID 120 (T): N 120.171 120.171 117.980 2.191 RESID 120 (T): C 172.729 172.729 175.287 -2.558 RESID 120 (T): H 8.127 8.127 8.033 0.094 RESID 121 (S): N 115.808 115.808 118.230 -2.422 RESID 121 (S): HA 4.280 4.280 4.522 -0.242 RESID 121 (S): CA 59.573 59.573 59.040 0.533 RESID 121 (S): CB 64.384 64.384 64.155 0.229 RESID 121 (S): H 7.045 7.045 8.246 -1.201 RESID 122 (V): N 115.790 115.790 117.731 -1.941 RESID 122 (V): HA 5.203 5.203 4.794 0.409 RESID 122 (V): CA 59.412 59.412 60.580 -1.168 RESID 122 (V): CB 32.729 32.729 33.019 -0.290 RESID 122 (V): H 7.082 7.082 7.610 -0.528 RESID 123 (V): N 119.313 119.313 128.750 -9.437 RESID 123 (V): HA 5.097 5.097 5.097 0.000 RESID 123 (V): C 172.990 172.990 173.678 -0.688 RESID 123 (V): CA 58.925 58.925 59.664 -0.739 RESID 123 (V): CB 35.929 35.929 35.010 0.919 RESID 123 (V): H 8.948 8.948 8.417 0.531 RESID 124 (F): N 122.616 122.616 128.387 -5.771 RESID 124 (F): HA 5.641 5.641 5.518 0.123 RESID 124 (F): C 174.686 174.686 173.741 0.945 RESID 124 (F): CA 52.579 52.579 54.193 -1.614 RESID 124 (F): CB 42.392 42.392 41.889 0.503 RESID 124 (F): H 9.065 9.065 9.013 0.052 RESID 125 (I): N 127.599 127.599 124.552 3.047 RESID 125 (I): HA 4.268 4.268 3.992 0.276 RESID 125 (I): C 173.652 173.652 175.149 -1.497 RESID 125 (I): CA 61.605 61.605 60.991 0.614 RESID 125 (I): CB 39.533 39.533 38.345 1.188 RESID 125 (I): H 9.498 9.498 9.264 0.234 RESID 126 (V): N 126.693 126.693 125.245 1.448 RESID 126 (V): HA 4.595 4.595 4.662 -0.067 RESID 126 (V): CA 58.380 58.380 58.147 0.233 RESID 126 (V): CB 32.597 32.597 32.277 0.320 RESID 126 (V): H 8.169 8.169 8.670 -0.501 RESID 127 (P): HA 4.044 4.044 4.389 -0.345 RESID 127 (P): CA 63.380 63.380 62.605 0.775 RESID 127 (P): CB 31.735 31.735 30.007 1.728 RESID 128 (G): N 108.589 108.589 112.924 -4.335 RESID 128 (G): CA 45.443 45.443 45.981 -0.538 RESID 128 (G): H 8.022 8.022 8.584 -0.562 RESID 129 (S): N 113.115 113.115 118.902 -5.787 RESID 129 (S): H 7.992 7.992 7.969 0.023 RESID 130 (N): N 120.738 120.738 121.842 -1.104 RESID 130 (N): C 178.419 178.419 177.145 1.274 RESID 130 (N): CA 57.337 57.337 56.105 1.232 RESID 130 (N): CB 41.958 41.958 37.939 4.019 RESID 130 (N): H 8.313 8.313 9.056 -0.743 RESID 131 (K): N 119.159 119.159 120.264 -1.105 RESID 131 (K): HA 4.021 4.021 4.203 -0.182 RESID 131 (K): CA 58.749 58.749 58.397 0.353 RESID 131 (K): CB 29.565 29.565 32.130 -2.565 RESID 131 (K): H 7.881 7.881 7.762 0.119 RESID 132 (K): N 117.399 117.399 120.183 -2.784 RESID 132 (K): CA 58.413 58.413 58.195 0.218 RESID 132 (K): CB 30.694 30.694 32.267 -1.573 RESID 132 (K): H 7.765 7.765 7.854 -0.089 RESID 133 (K): N 119.160 119.160 117.411 1.749 RESID 133 (K): CA 58.266 58.266 58.464 -0.198 RESID 133 (K): CB 30.981 30.981 32.108 -1.127 RESID 133 (K): H 8.070 8.070 7.470 0.600 RESID 134 (D): N 120.602 120.602 118.664 1.938 RESID 134 (D): CA 55.586 55.586 52.941 2.645 RESID 134 (D): CB 41.898 41.898 40.865 1.033 RESID 134 (D): H 8.255 8.255 7.724 0.531 RESID 135 (G): N 108.785 108.785 108.000 0.785 RESID 135 (G): CA 45.536 45.536 44.854 0.682 RESID 135 (G): H 8.451 8.451 7.682 0.769 RESID 136 (K): N 120.171 120.171 117.281 2.890 RESID 136 (K): H 8.127 8.127 8.160 -0.033 RESID 137 (N): N 118.588 118.588 119.265 -0.677 RESID 137 (N): H 8.481 8.481 8.114 0.367 RESID 138 (K): N 121.739 121.739 119.165 2.574 RESID 138 (K): HA 4.241 4.241 4.352 -0.111 RESID 138 (K): CA 56.760 56.760 56.365 0.394 RESID 138 (K): CB 32.691 32.691 32.084 0.607 RESID 138 (K): H 8.318 8.318 8.505 -0.187 RESID 139 (E): N 120.980 120.980 121.404 -0.424 RESID 139 (E): CA 57.235 57.235 59.811 -2.576 RESID 139 (E): CB 29.893 29.893 29.283 0.610 RESID 139 (E): H 8.478 8.478 8.491 -0.013 RESID 142 (Y): N 119.214 119.214 121.290 -2.076 RESID 142 (Y): HA 5.023 5.023 3.819 1.204 RESID 142 (Y): C 175.419 175.419 177.217 -1.798 RESID 142 (Y): CA 57.200 57.200 61.545 -4.345 RESID 142 (Y): CB 39.165 39.165 38.239 0.926 RESID 142 (Y): H 7.992 7.992 8.362 -0.370 RESID 143 (K): N 123.500 123.500 118.361 5.139 RESID 143 (K): HA 3.628 3.628 3.703 -0.075 RESID 143 (K): CA 59.619 59.619 58.859 0.760 RESID 143 (K): CB 31.869 31.869 32.134 -0.265 RESID 143 (K): H 7.377 7.377 8.237 -0.860 RESID 144 (E): N 118.669 118.669 120.225 -1.556 RESID 144 (E): HA 4.735 4.735 4.053 0.682 RESID 144 (E): CA 59.865 59.865 59.291 0.574 RESID 144 (E): CB 29.004 29.004 28.900 0.104 RESID 144 (E): H 8.583 8.583 8.092 0.491 RESID 145 (S): N 116.081 116.081 116.229 -0.148 RESID 145 (S): HA 4.448 4.448 4.295 0.153 RESID 145 (S): CB 64.178 64.178 63.213 0.965 RESID 145 (S): H 8.117 8.117 8.023 0.094 RESID 146 (F): N 122.134 122.134 121.840 0.294 RESID 146 (F): HA 4.022 4.022 4.078 -0.056 RESID 146 (F): C 175.751 175.751 177.240 -1.489 RESID 146 (F): CA 62.159 62.159 59.606 2.553 RESID 146 (F): CB 39.533 39.533 38.056 1.476 RESID 146 (F): H 8.553 8.553 8.097 0.457 RESID 147 (N): N 117.856 117.856 117.212 0.644 RESID 147 (N): HA 4.269 4.269 4.315 -0.046 RESID 147 (N): CA 55.881 55.881 56.788 -0.907 RESID 147 (N): CB 37.663 37.663 38.473 -0.810 RESID 147 (N): H 8.809 8.809 8.576 0.233 RESID 148 (E): N 119.708 119.708 120.035 -0.327 RESID 148 (E): HA 4.021 4.021 3.987 0.034 RESID 148 (E): CA 59.385 59.385 59.580 -0.195 RESID 148 (E): CB 29.784 29.784 29.768 0.016 RESID 148 (E): H 7.778 7.778 7.837 -0.059 RESID 149 (V): N 119.680 119.680 119.614 0.066 RESID 149 (V): HA 3.556 3.556 4.034 -0.478 RESID 149 (V): CA 66.625 66.625 66.342 0.283 RESID 149 (V): CB 31.368 31.368 31.672 -0.304 RESID 149 (V): H 8.023 8.023 8.326 -0.303 RESID 150 (V): N 119.684 119.684 115.841 3.843 RESID 150 (V): HA 3.163 3.163 3.597 -0.434 RESID 150 (V): C 177.270 177.270 178.310 -1.040 RESID 150 (V): CA 67.984 67.984 66.145 1.839 RESID 150 (V): CB 30.848 30.848 30.889 -0.041 RESID 150 (V): H 8.480 8.480 8.577 -0.097 RESID 151 (K): N 118.648 118.648 120.740 -2.092 RESID 151 (K): HA 4.027 4.027 4.034 -0.007 RESID 151 (K): CA 59.691 59.691 59.217 0.474 RESID 151 (K): CB 32.346 32.346 31.926 0.420 RESID 151 (K): H 7.584 7.584 8.023 -0.439 RESID 152 (E): N 120.177 120.177 120.710 -0.533 RESID 152 (E): HA 4.046 4.046 3.964 0.082 RESID 152 (E): CA 59.932 59.932 59.762 0.170 RESID 152 (E): CB 29.663 29.663 29.666 -0.003 RESID 152 (E): H 7.528 7.528 7.977 -0.449 RESID 153 (V): N 120.413 120.413 119.499 0.914 RESID 153 (V): HA 3.421 3.421 3.788 -0.367 RESID 153 (V): CA 67.196 67.196 66.272 0.924 RESID 153 (V): CB 31.600 31.600 31.869 -0.269 RESID 153 (V): H 8.665 8.665 8.116 0.549 RESID 154 (Q): N 118.232 118.232 119.636 -1.404 RESID 154 (Q): HA 3.982 3.982 4.069 -0.087 RESID 154 (Q): CA 59.651 59.651 58.224 1.427 RESID 154 (Q): CB 28.478 28.478 28.993 -0.515 RESID 154 (Q): H 8.950 8.950 7.878 1.072 RESID 155 (A): N 120.568 120.568 122.496 -1.928 RESID 155 (A): HA 4.223 4.223 4.235 -0.012 RESID 155 (A): CA 55.071 55.071 53.610 1.461 RESID 155 (A): CB 17.952 17.952 19.577 -1.625 RESID 155 (A): H 7.486 7.486 7.914 -0.428 N HA C CA CB H RESID 38 (K): ----- -0.083 0.813 1.079 0.682 ----- RESID 39 (L): 1.450 0.211 -0.299 -1.417 -0.873 -0.307 RESID 40 (N): 2.981 -0.340 -1.282 1.588 2.092 1.342 RESID 41 (K): -4.619 -0.063 0.206 0.919 0.506 -0.161 RESID 42 (K): 0.159 -0.055 1.131 0.759 1.339 -0.719 RESID 43 (V): 3.183 -0.752 ----- 1.381 0.300 0.941 RESID 44 (L): -2.657 -0.608 ----- 0.441 -0.725 0.246 RESID 45 (K): 2.080 -0.010 ----- 0.411 0.497 -0.378 RESID 46 (T): -0.707 0.315 -0.409 ----- -0.227 -0.291 RESID 47 (V): 0.586 -0.689 ----- 1.644 -0.206 0.442 RESID 48 (K): 3.019 0.207 0.894 0.327 0.395 0.121 RESID 49 (K): 0.464 -0.121 ----- 0.916 0.817 0.139 RESID 50 (A): 1.558 -0.638 ----- 0.624 0.535 0.456 RESID 51 (S): 1.060 0.583 1.793 0.060 -0.458 0.355 RESID 52 (K): 4.521 -0.005 0.063 0.381 -0.217 -0.083 RESID 53 (A): -0.146 -0.173 -1.681 0.466 0.028 -0.509 RESID 54 (K): -4.828 0.028 ----- 0.108 -1.932 -0.333 RESID 55 (N): 0.661 0.232 -1.266 -1.473 1.165 0.396 RESID 56 (V): -3.574 0.809 1.982 0.496 1.484 0.164 RESID 57 (K): 0.071 0.120 0.890 0.001 -2.534 0.550 RESID 58 (R): 1.987 -0.391 0.134 1.135 -0.326 0.432 RESID 59 (G): -0.113 ----- ----- 0.247 ----- -0.706 RESID 60 (V): -2.543 -0.365 -0.336 2.226 0.064 -0.563 RESID 61 (K): -1.707 -0.080 1.801 0.311 -0.072 -0.233 RESID 62 (E): -1.248 -0.207 ----- -0.445 0.757 0.424 RESID 63 (V): 3.407 1.028 ----- 2.296 0.923 0.104 RESID 64 (V): -1.925 -0.069 -0.298 1.013 0.150 0.627 RESID 65 (K): -2.534 -0.017 ----- -0.052 0.392 -0.343 RESID 66 (A): -0.420 -0.123 0.086 0.276 0.595 -0.373 RESID 67 (L): 0.210 -0.070 ----- 0.641 0.397 0.671 RESID 68 (R): -1.599 -0.291 ----- 2.021 -0.495 0.171 RESID 69 (K): 0.464 0.125 -0.796 -0.645 -0.433 -0.395 RESID 70 (G): 2.329 ----- ----- 0.600 ----- -0.480 RESID 71 (E): 2.202 -0.344 -1.086 1.748 -0.976 -0.186 RESID 72 (K): -3.214 0.524 -0.565 -3.625 2.207 0.654 RESID 73 (G): -4.134 ----- -1.976 1.372 ----- -1.008 RESID 74 (L): 2.625 0.069 -1.647 1.045 4.934 0.784 RESID 75 (V): 4.413 0.425 -1.023 -0.217 -0.512 -0.041 RESID 76 (V): 1.309 0.259 -1.091 0.192 -0.182 -0.039 RESID 77 (I): -0.910 -0.281 0.245 1.188 -0.038 -0.103 RESID 78 (A): -0.055 -0.627 -0.229 2.255 -1.575 0.669 RESID 79 (G): -3.266 ----- -0.341 -0.484 ----- 0.383 RESID 80 (D): 0.447 -0.073 ----- -0.710 -1.658 0.984 RESID 81 (I): -0.448 -0.417 -1.606 -0.305 -2.087 -0.649 RESID 82 (W): -0.800 -0.582 ----- 0.404 1.082 -0.951 RESID 83 (P): ----- -0.534 ----- 0.000 1.500 ----- RESID 84 (A): 2.098 0.216 ----- 1.174 1.065 -0.128 RESID 85 (D): -4.869 0.180 -0.005 -0.885 -0.233 -0.452 RESID 86 (V): 1.105 0.382 -1.273 0.272 0.895 0.620 RESID 87 (I): -11.518 1.154 0.317 -4.776 3.468 -0.657 RESID 88 (S): 2.784 0.174 ----- 1.219 -1.084 0.200 RESID 89 (H): ----- 0.249 ----- -1.548 0.859 ----- RESID 90 (I): 0.147 -0.196 ----- -0.936 -0.861 -0.163 RESID 91 (P): ----- -1.466 -1.915 1.120 -0.211 ----- RESID 92 (V): -5.048 -0.253 ----- 0.218 0.086 -1.347 RESID 93 (L): 0.928 0.011 1.783 -0.441 2.113 -0.218 RESID 94 (C): -1.223 -0.448 -0.159 2.241 -1.860 0.252 RESID 95 (E): 2.124 0.126 ----- 1.109 -0.428 0.037 RESID 96 (D): 2.753 -0.252 0.320 1.402 -0.841 0.710 RESID 97 (H): -1.526 -0.352 -0.839 1.978 -1.973 -0.346 RESID 98 (S): 0.816 0.453 1.896 -0.289 -1.264 0.023 RESID 99 (V): -0.264 0.282 ----- 0.214 0.494 0.492 RESID 100 (P): ----- 0.118 -2.020 0.905 -0.254 ----- RESID 101 (Y): -3.395 0.352 ----- -1.321 0.179 -1.381 RESID 102 (I): -7.724 -0.002 -1.914 -4.924 1.083 -0.335 RESID 103 (F): -7.326 -0.052 1.991 -0.110 0.005 -0.682 RESID 104 (I): -12.494 0.899 ----- -1.761 -3.819 0.278 RESID 105 (P): ----- -0.599 ----- 3.680 2.230 ----- RESID 106 (S): -11.960 0.746 ----- -2.167 1.602 -0.553 RESID 107 (K): -3.238 0.369 ----- -2.193 -1.297 0.010 RESID 108 (Q): 6.781 0.016 ----- -0.862 0.509 -0.088 RESID 109 (D): 1.449 0.004 ----- 0.043 0.183 -0.352 RESID 110 (L): 0.669 0.067 -0.619 -0.716 -0.309 -0.542 RESID 111 (G): -0.620 ----- -0.334 -0.410 ----- -0.166 RESID 112 (A): -1.763 0.101 ----- -1.073 0.088 -0.208 RESID 113 (A): 1.642 0.204 ----- -0.272 -0.851 -0.479 RESID 114 (G): 1.729 ----- ----- -0.570 ----- 0.151 RESID 115 (A): ----- -0.367 ----- 0.855 -0.561 ----- RESID 116 (T): 1.428 ----- ----- -4.797 -4.422 0.316 RESID 118 (R): 4.087 ----- ----- ----- ----- 0.379 RESID 120 (T): 2.191 ----- -2.558 ----- ----- 0.094 RESID 121 (S): -2.422 -0.242 ----- 0.533 0.229 -1.201 RESID 122 (V): -1.941 0.409 ----- -1.168 -0.290 -0.528 RESID 123 (V): -9.437 0.000 -0.688 -0.739 0.919 0.531 RESID 124 (F): -5.771 0.123 0.945 -1.614 0.503 0.052 RESID 125 (I): 3.047 0.276 -1.497 0.614 1.188 0.234 RESID 126 (V): 1.448 -0.067 ----- 0.233 0.320 -0.501 RESID 127 (P): ----- -0.345 ----- 0.775 1.728 ----- RESID 128 (G): -4.335 ----- ----- -0.538 ----- -0.562 RESID 129 (S): -5.787 ----- ----- ----- ----- 0.023 RESID 130 (N): -1.104 ----- 1.274 1.232 4.019 -0.743 RESID 131 (K): -1.105 -0.182 ----- 0.353 -2.565 0.119 RESID 132 (K): -2.784 ----- ----- 0.218 -1.573 -0.089 RESID 133 (K): 1.749 ----- ----- -0.198 -1.127 0.600 RESID 134 (D): 1.938 ----- ----- 2.645 1.033 0.531 RESID 135 (G): 0.785 ----- ----- 0.682 ----- 0.769 RESID 136 (K): 2.890 ----- ----- ----- ----- -0.033 RESID 137 (N): -0.677 ----- ----- ----- ----- 0.367 RESID 138 (K): 2.574 -0.111 ----- 0.394 0.607 -0.187 RESID 139 (E): -0.424 ----- ----- -2.576 0.610 -0.013 RESID 142 (Y): -2.076 1.204 -1.798 -4.345 0.926 -0.370 RESID 143 (K): 5.139 -0.075 ----- 0.760 -0.265 -0.860 RESID 144 (E): -1.556 0.682 ----- 0.574 0.104 0.491 RESID 145 (S): -0.148 0.153 ----- ----- 0.965 0.094 RESID 146 (F): 0.294 -0.056 -1.489 2.553 1.476 0.457 RESID 147 (N): 0.644 -0.046 ----- -0.907 -0.810 0.233 RESID 148 (E): -0.327 0.034 ----- -0.195 0.016 -0.059 RESID 149 (V): 0.066 -0.478 ----- 0.283 -0.304 -0.303 RESID 150 (V): 3.843 -0.434 -1.040 1.839 -0.041 -0.097 RESID 151 (K): -2.092 -0.007 ----- 0.474 0.420 -0.439 RESID 152 (E): -0.533 0.082 ----- 0.170 -0.003 -0.449 RESID 153 (V): 0.914 -0.367 ----- 0.924 -0.269 0.549 RESID 154 (Q): -1.404 -0.087 ----- 1.427 -0.515 1.072 RESID 155 (A): -1.928 -0.012 ----- 1.461 -1.625 -0.428 DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 107 Average Difference: 0.554 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 112 Average Difference: -0.024 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 51 Average Difference: 0.304 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 107 Average Difference: -0.126 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 101 Average Difference: -0.075 +/- 1.373 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 107 Average Difference: 0.034 +/- 0.522 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.531 1.504 RESID 37 (K): HA 4.064 4.064 4.367 -0.303 RESID 37 (K): H 7.786 7.786 8.329 -0.543 RESID 38 (K): HA 4.026 4.026 4.144 -0.118 RESID 38 (K): C 179.176 179.176 178.301 0.875 RESID 38 (K): CA 59.781 59.781 58.597 1.184 RESID 38 (K): CB 32.626 32.626 31.876 0.750 RESID 39 (L): N 122.003 122.003 119.071 2.932 RESID 39 (L): HA 4.159 4.159 3.945 0.214 RESID 39 (L): C 178.232 178.232 178.648 -0.416 RESID 39 (L): CA 57.470 57.470 58.242 -0.772 RESID 39 (L): CB 40.343 40.343 41.665 -1.322 RESID 39 (L): H 7.877 7.877 8.002 -0.125 RESID 40 (N): N 118.692 118.692 116.869 1.823 RESID 40 (N): HA 3.997 3.997 4.329 -0.332 RESID 40 (N): C 176.054 176.054 177.629 -1.575 RESID 40 (N): CA 57.622 57.622 56.170 1.452 RESID 40 (N): CB 40.113 40.113 37.669 2.444 RESID 40 (N): H 9.313 9.313 7.800 1.513 RESID 41 (K): N 115.497 115.497 121.742 -6.245 RESID 41 (K): HA 3.928 3.928 3.955 -0.027 RESID 41 (K): C 179.133 179.133 179.116 0.017 RESID 41 (K): CA 59.909 59.909 59.703 0.206 RESID 41 (K): CB 32.256 32.256 32.308 -0.052 RESID 41 (K): H 7.230 7.230 7.462 -0.232 RESID 42 (K): N 118.961 118.961 118.949 0.012 RESID 42 (K): HA 4.040 4.040 4.002 0.038 RESID 42 (K): C 180.272 180.272 179.378 0.894 RESID 42 (K): CA 59.988 59.988 59.277 0.711 RESID 42 (K): CB 33.462 33.462 32.272 1.190 RESID 42 (K): H 7.367 7.367 7.986 -0.619 RESID 43 (V): N 122.400 122.400 120.001 2.399 RESID 43 (V): HA 3.303 3.303 4.046 -0.743 RESID 43 (V): CA 67.430 67.430 66.635 0.795 RESID 43 (V): CB 31.374 31.374 31.809 -0.435 RESID 43 (V): H 9.215 9.215 8.180 1.035 RESID 44 (L): N 119.626 119.626 121.542 -1.916 RESID 44 (L): HA 3.833 3.833 4.126 -0.293 RESID 44 (L): CA 58.453 58.453 58.079 0.374 RESID 44 (L): CB 41.171 41.171 41.669 -0.498 RESID 44 (L): H 8.471 8.471 8.401 0.070 RESID 45 (K): N 119.761 119.761 117.815 1.946 RESID 45 (K): HA 4.026 4.026 4.010 0.016 RESID 45 (K): CA 59.919 59.919 59.380 0.539 RESID 45 (K): CB 32.430 32.430 31.721 0.709 RESID 45 (K): H 7.883 7.883 8.320 -0.437 RESID 46 (T): N 116.469 116.469 117.598 -1.129 RESID 46 (T): HA 4.339 4.339 3.371 0.968 RESID 46 (T): C 175.987 175.987 176.320 -0.333 RESID 46 (T): CB 68.013 68.013 68.163 -0.150 RESID 46 (T): H 7.805 7.805 7.891 -0.086 RESID 47 (V): N 121.907 121.907 121.512 0.395 RESID 47 (V): HA 3.232 3.232 3.803 -0.571 RESID 47 (V): CA 67.331 67.331 66.092 1.239 RESID 47 (V): CB 31.438 31.438 31.776 -0.338 RESID 47 (V): H 8.782 8.782 8.241 0.541 RESID 48 (K): N 122.393 122.393 119.073 3.320 RESID 48 (K): HA 4.258 4.258 4.004 0.254 RESID 48 (K): C 179.808 179.808 178.685 1.123 RESID 48 (K): CA 59.999 59.999 59.379 0.620 RESID 48 (K): CB 32.553 32.553 32.148 0.405 RESID 48 (K): H 8.171 8.171 8.055 0.116 RESID 49 (K): N 118.852 118.852 118.270 0.582 RESID 49 (K): HA 3.973 3.973 4.251 -0.278 RESID 49 (K): CA 59.811 59.811 57.930 1.881 RESID 49 (K): CB 33.389 33.389 32.508 0.881 RESID 49 (K): H 7.941 7.941 7.822 0.119 RESID 50 (A): N 122.047 122.047 123.284 -1.237 RESID 50 (A): HA 3.496 3.496 4.087 -0.591 RESID 50 (A): CA 54.709 54.709 54.971 -0.262 RESID 50 (A): CB 18.917 18.917 17.821 1.096 RESID 50 (A): H 8.544 8.544 8.298 0.246 RESID 51 (S): N 116.561 116.561 114.317 2.244 RESID 51 (S): HA 4.730 4.730 4.146 0.584 RESID 51 (S): C 178.560 178.560 176.987 1.573 RESID 51 (S): CA 61.680 61.680 61.777 -0.097 RESID 51 (S): CB 62.551 62.551 62.942 -0.391 RESID 51 (S): H 8.551 8.551 8.209 0.342 RESID 52 (K): N 124.890 124.890 120.292 4.598 RESID 52 (K): HA 4.072 4.072 4.104 -0.032 RESID 52 (K): C 177.377 177.377 177.905 -0.528 RESID 52 (K): CA 58.931 58.931 59.027 -0.096 RESID 52 (K): CB 31.961 31.961 32.006 -0.045 RESID 52 (K): H 7.578 7.578 8.007 -0.429 RESID 53 (A): N 118.628 118.628 119.752 -1.124 RESID 53 (A): HA 4.285 4.285 4.292 -0.007 RESID 53 (A): C 175.061 175.061 176.771 -1.710 RESID 53 (A): CA 51.822 51.822 52.094 -0.273 RESID 53 (A): CB 19.390 19.390 18.701 0.689 RESID 53 (A): H 7.112 7.112 7.679 -0.567 RESID 54 (K): N 111.984 111.984 114.361 -2.377 RESID 54 (K): HA 4.026 4.026 3.978 0.048 RESID 54 (K): CA 57.222 57.222 57.242 -0.020 RESID 54 (K): CB 28.387 28.387 28.982 -0.595 RESID 54 (K): H 7.653 7.653 7.830 -0.177 RESID 55 (N): N 116.088 116.088 116.083 0.005 RESID 55 (N): HA 5.102 5.102 4.798 0.304 RESID 55 (N): C 172.975 172.975 173.878 -0.903 RESID 55 (N): CA 51.215 51.215 53.128 -1.913 RESID 55 (N): CB 40.316 40.316 39.502 0.815 RESID 55 (N): H 8.118 8.118 7.671 0.447 RESID 56 (V): N 114.959 114.959 117.782 -2.823 RESID 56 (V): HA 4.938 4.938 4.115 0.823 RESID 56 (V): C 175.409 175.409 173.920 1.489 RESID 56 (V): CA 60.901 60.901 60.495 0.406 RESID 56 (V): CB 35.368 35.368 34.306 1.062 RESID 56 (V): H 7.628 7.628 7.409 0.219 RESID 57 (K): N 126.485 126.485 126.706 -0.221 RESID 57 (K): HA 4.712 4.712 4.605 0.107 RESID 57 (K): C 175.394 175.394 174.673 0.721 RESID 57 (K): CA 54.485 54.485 53.427 1.058 RESID 57 (K): CB 33.669 33.669 35.850 -2.181 RESID 57 (K): H 8.987 8.987 8.503 0.484 RESID 58 (R): N 122.011 122.011 120.750 1.261 RESID 58 (R): HA 4.837 4.837 4.746 0.091 RESID 58 (R): C 175.930 175.930 175.512 0.418 RESID 58 (R): CA 55.872 55.872 55.309 0.563 RESID 58 (R): CB 33.513 33.513 32.104 1.409 RESID 58 (R): H 9.024 9.024 8.674 0.350 RESID 59 (G): N 111.007 111.007 112.113 -1.106 RESID 59 (G): CA 44.790 44.790 45.163 -0.372 RESID 59 (G): H 8.315 8.315 8.654 -0.339 RESID 60 (V): N 119.423 119.423 122.281 -2.858 RESID 60 (V): HA 3.156 3.156 3.761 -0.605 RESID 60 (V): C 176.562 176.562 176.852 -0.290 RESID 60 (V): CA 68.037 68.037 65.496 2.541 RESID 60 (V): CB 32.050 32.050 32.356 -0.306 RESID 60 (V): H 8.152 8.152 8.617 -0.465 RESID 61 (K): N 117.316 117.316 119.241 -1.925 RESID 61 (K): HA 3.919 3.919 4.053 -0.134 RESID 61 (K): C 180.130 180.130 178.461 1.669 RESID 61 (K): CA 60.157 60.157 59.597 0.560 RESID 61 (K): CB 32.041 32.041 31.942 0.099 RESID 61 (K): H 8.156 8.156 8.603 -0.447 RESID 62 (E): N 117.535 117.535 118.492 -0.957 RESID 62 (E): HA 3.961 3.961 4.190 -0.229 RESID 62 (E): CA 58.787 58.787 59.191 -0.404 RESID 62 (E): CB 29.843 29.843 29.117 0.726 RESID 62 (E): H 8.531 8.531 7.581 0.950 RESID 63 (V): N 120.589 120.589 118.088 2.501 RESID 63 (V): HA 3.498 3.498 2.754 0.744 RESID 63 (V): CA 68.099 68.099 65.398 2.701 RESID 63 (V): CB 31.376 31.376 30.870 0.506 RESID 63 (V): H 8.255 8.255 7.978 0.277 RESID 64 (V): N 118.570 118.570 121.122 -2.552 RESID 64 (V): HA 3.359 3.359 3.494 -0.135 RESID 64 (V): C 177.549 177.549 177.527 0.022 RESID 64 (V): CA 67.456 67.456 66.690 0.766 RESID 64 (V): CB 31.233 31.233 30.903 0.330 RESID 64 (V): H 8.535 8.535 7.947 0.588 RESID 65 (K): N 117.926 117.926 120.132 -2.206 RESID 65 (K): HA 3.875 3.875 3.864 0.011 RESID 65 (K): CA 59.811 59.811 59.832 -0.021 RESID 65 (K): CB 32.715 32.715 32.414 0.301 RESID 65 (K): H 7.538 7.538 7.819 -0.281 RESID 66 (A): N 120.475 120.475 120.882 -0.407 RESID 66 (A): HA 4.071 4.071 4.158 -0.087 RESID 66 (A): C 179.596 179.596 179.619 -0.023 RESID 66 (A): CA 55.051 55.051 54.752 0.299 RESID 66 (A): CB 18.901 18.901 18.121 0.780 RESID 66 (A): H 7.496 7.496 7.893 -0.397 RESID 67 (L): N 119.357 119.357 119.869 -0.512 RESID 67 (L): HA 3.854 3.854 3.994 -0.140 RESID 67 (L): CA 57.859 57.859 57.350 0.509 RESID 67 (L): CB 42.442 42.442 42.101 0.341 RESID 67 (L): H 8.376 8.376 7.732 0.644 RESID 68 (R): N 116.045 116.045 117.033 -0.988 RESID 68 (R): HA 3.802 3.802 4.118 -0.316 RESID 68 (R): CA 59.306 59.306 56.987 2.319 RESID 68 (R): CB 29.759 29.759 30.122 -0.363 RESID 68 (R): H 8.091 8.091 7.873 0.218 RESID 69 (K): N 117.845 117.845 117.670 0.175 RESID 69 (K): HA 4.255 4.255 4.212 0.043 RESID 69 (K): C 176.831 176.831 177.617 -0.786 RESID 69 (K): CA 56.548 56.548 57.135 -0.587 RESID 69 (K): CB 32.710 32.710 33.381 -0.671 RESID 69 (K): H 7.616 7.616 7.824 -0.208 RESID 70 (G): N 106.783 106.783 105.342 1.441 RESID 70 (G): CA 45.537 45.537 45.039 0.498 RESID 70 (G): H 7.739 7.739 8.187 -0.448 RESID 71 (E): N 119.424 119.424 117.771 1.653 RESID 71 (E): HA 4.226 4.226 4.425 -0.199 RESID 71 (E): C 175.400 175.400 176.590 -1.190 RESID 71 (E): CA 57.414 57.414 55.429 1.985 RESID 71 (E): CB 29.442 29.442 30.601 -1.159 RESID 71 (E): H 7.698 7.698 8.032 -0.334 RESID 72 (K): N 118.290 118.290 122.482 -4.192 RESID 72 (K): HA 4.903 4.903 4.275 0.628 RESID 72 (K): C 175.809 175.809 176.579 -0.770 RESID 72 (K): CA 53.791 53.791 57.676 -3.885 RESID 72 (K): CB 34.781 34.781 32.702 2.079 RESID 72 (K): H 8.223 8.223 7.395 0.828 RESID 73 (G): N 104.682 104.682 112.729 -8.047 RESID 73 (G): C 171.884 171.884 174.029 -2.145 RESID 73 (G): CA 46.360 46.360 45.106 1.254 RESID 73 (G): H 7.217 7.217 8.364 -1.147 RESID 74 (L): N 125.372 125.372 121.865 3.507 RESID 74 (L): HA 4.994 4.994 4.818 0.176 RESID 74 (L): C 174.380 174.380 175.856 -1.476 RESID 74 (L): CA 54.363 54.363 53.285 1.078 RESID 74 (L): CB 47.028 47.028 43.739 3.289 RESID 74 (L): H 8.945 8.945 8.385 0.560 RESID 75 (V): N 130.967 130.967 125.003 5.964 RESID 75 (V): HA 4.644 4.644 4.262 0.382 RESID 75 (V): C 173.667 173.667 174.922 -1.255 RESID 75 (V): CA 62.273 62.273 62.511 -0.238 RESID 75 (V): CB 32.591 32.591 32.329 0.262 RESID 75 (V): H 8.551 8.551 8.569 -0.018 RESID 76 (V): N 127.493 127.493 128.485 -0.992 RESID 76 (V): HA 4.660 4.660 4.317 0.343 RESID 76 (V): C 173.669 173.669 174.594 -0.925 RESID 76 (V): CA 60.899 60.899 61.483 -0.585 RESID 76 (V): CB 33.346 33.346 33.322 0.024 RESID 76 (V): H 8.804 8.804 9.191 -0.387 RESID 77 (I): N 125.646 125.646 126.916 -1.270 RESID 77 (I): HA 4.444 4.444 4.384 0.060 RESID 77 (I): C 174.817 174.817 174.154 0.663 RESID 77 (I): CA 59.700 59.700 58.261 1.439 RESID 77 (I): CB 39.977 39.977 39.240 0.737 RESID 77 (I): H 8.613 8.613 8.402 0.211 RESID 78 (A): N 128.691 128.691 129.134 -0.443 RESID 78 (A): HA 4.459 4.459 5.220 -0.761 RESID 78 (A): C 177.584 177.584 178.323 -0.739 RESID 78 (A): CA 52.372 52.372 50.239 2.133 RESID 78 (A): CB 19.504 19.504 19.648 -0.144 RESID 78 (A): H 8.565 8.565 7.980 0.585 RESID 79 (G): N 103.957 103.957 109.287 -5.330 RESID 79 (G): C 173.252 173.252 174.188 -0.936 RESID 79 (G): CA 45.764 45.764 45.757 0.007 RESID 79 (G): H 9.083 9.083 8.880 0.203 RESID 80 (D): N 118.632 118.632 120.768 -2.136 RESID 80 (D): HA 4.918 4.918 4.978 -0.060 RESID 80 (D): CA 52.689 52.689 54.027 -1.338 RESID 80 (D): CB 39.118 39.118 40.998 -1.881 RESID 80 (D): H 8.695 8.695 8.295 0.400 RESID 81 (I): N 117.935 117.935 119.140 -1.205 RESID 81 (I): HA 4.179 4.179 4.485 -0.306 RESID 81 (I): C 172.890 172.890 174.011 -1.121 RESID 81 (I): CA 59.242 59.242 60.079 -0.837 RESID 81 (I): CB 39.253 39.253 41.681 -2.428 RESID 81 (I): H 6.730 6.730 7.561 -0.831 RESID 82 (W): N 123.585 123.585 126.404 -2.819 RESID 82 (W): HA 4.587 4.587 5.210 -0.623 RESID 82 (W): CA 55.386 55.386 54.346 1.040 RESID 82 (W): CB 32.147 32.147 28.983 3.164 RESID 82 (W): H 7.804 7.804 8.338 -0.534 RESID 83 (P): HA 4.248 4.248 4.643 -0.395 RESID 83 (P): CA 62.712 62.712 62.158 0.554 RESID 83 (P): CB 34.011 34.011 32.466 1.545 RESID 84 (A): N 121.827 121.827 119.986 1.841 RESID 84 (A): HA 3.969 3.969 4.230 -0.261 RESID 84 (A): CA 54.183 54.183 52.636 1.547 RESID 84 (A): CB 19.404 19.404 18.515 0.889 RESID 84 (A): H 8.198 8.198 8.493 -0.295 RESID 85 (D): N 114.049 114.049 119.945 -5.896 RESID 85 (D): HA 4.301 4.301 4.228 0.073 RESID 85 (D): C 177.428 177.428 177.762 -0.334 RESID 85 (D): CA 55.777 55.777 56.800 -1.023 RESID 85 (D): CB 40.060 40.060 40.107 -0.047 RESID 85 (D): H 8.008 8.008 8.516 -0.508 RESID 86 (V): N 116.790 116.790 116.541 0.249 RESID 86 (V): HA 3.841 3.841 3.587 0.254 RESID 86 (V): C 176.231 176.231 177.239 -1.008 RESID 86 (V): CA 65.332 65.332 64.851 0.481 RESID 86 (V): CB 32.123 32.123 30.640 1.483 RESID 86 (V): H 7.542 7.542 7.296 0.246 RESID 87 (I): N 107.529 107.529 120.009 -12.480 RESID 87 (I): HA 4.638 4.638 3.766 0.872 RESID 87 (I): C 178.026 178.026 177.956 0.070 RESID 87 (I): CA 59.806 59.806 63.679 -3.873 RESID 87 (I): CB 40.742 40.742 36.319 4.423 RESID 87 (I): H 7.310 7.310 8.431 -1.121 RESID 88 (S): N 116.004 116.004 115.168 0.836 RESID 88 (S): HA 4.566 4.566 4.398 0.168 RESID 88 (S): CA 61.760 61.760 60.617 1.143 RESID 88 (S): CB 62.391 62.391 63.991 -1.600 RESID 88 (S): H 7.827 7.827 8.092 -0.265 RESID 89 (H): HA 4.572 4.572 4.354 0.218 RESID 89 (H): CA 56.789 56.789 58.151 -1.362 RESID 89 (H): CB 30.527 30.527 29.881 0.646 RESID 90 (I): N 120.579 120.579 121.252 -0.673 RESID 90 (I): HA 3.512 3.512 3.795 -0.283 RESID 90 (I): CA 65.424 65.424 67.105 -1.681 RESID 90 (I): CB 34.176 34.176 36.024 -1.848 RESID 90 (I): H 7.764 7.764 8.111 -0.347 RESID 91 (P): HA 2.942 2.942 4.396 -1.454 RESID 91 (P): C 177.032 177.032 178.900 -1.868 RESID 91 (P): CA 66.842 66.842 65.833 1.009 RESID 91 (P): CB 31.206 31.206 31.465 -0.259 RESID 92 (V): N 114.379 114.379 119.361 -4.982 RESID 92 (V): HA 3.574 3.574 3.781 -0.207 RESID 92 (V): CA 65.900 65.900 66.527 -0.627 RESID 92 (V): CB 31.600 31.600 31.986 -0.386 RESID 92 (V): H 6.497 6.497 7.730 -1.233 RESID 93 (L): N 120.522 120.522 119.822 0.700 RESID 93 (L): HA 4.227 4.227 4.199 0.028 RESID 93 (L): C 180.251 180.251 178.260 1.991 RESID 93 (L): CA 57.838 57.838 58.140 -0.302 RESID 93 (L): CB 43.172 43.172 41.423 1.749 RESID 93 (L): H 7.460 7.460 7.732 -0.272 RESID 94 (C): N 117.195 117.195 118.528 -1.333 RESID 94 (C): HA 3.867 3.867 4.254 -0.387 RESID 94 (C): C 176.362 176.362 176.678 -0.316 RESID 94 (C): CA 65.379 65.379 63.391 1.988 RESID 94 (C): CB 26.344 26.344 27.907 -1.563 RESID 94 (C): H 8.335 8.335 8.098 0.237 RESID 95 (E): N 120.777 120.777 119.571 1.206 RESID 95 (E): HA 4.209 4.209 4.134 0.075 RESID 95 (E): CA 59.760 59.760 58.637 1.123 RESID 95 (E): CB 29.201 29.201 29.301 -0.100 RESID 95 (E): H 8.235 8.235 8.202 0.033 RESID 96 (D): N 120.910 120.910 117.554 3.356 RESID 96 (D): HA 4.292 4.292 4.514 -0.222 RESID 96 (D): C 177.890 177.890 177.315 0.575 RESID 96 (D): CA 57.235 57.235 55.734 1.501 RESID 96 (D): CB 40.580 40.580 41.648 -1.068 RESID 96 (D): H 8.509 8.509 7.802 0.707 RESID 97 (H): N 115.923 115.923 118.967 -3.044 RESID 97 (H): HA 4.495 4.495 4.632 -0.137 RESID 97 (H): C 173.548 173.548 174.753 -1.205 RESID 97 (H): CA 57.290 57.290 55.965 1.325 RESID 97 (H): CB 29.997 29.997 32.746 -2.749 RESID 97 (H): H 7.635 7.635 8.013 -0.378 RESID 98 (S): N 114.634 114.634 113.282 1.352 RESID 98 (S): HA 4.489 4.489 4.091 0.398 RESID 98 (S): C 173.949 173.949 172.374 1.575 RESID 98 (S): CA 58.842 58.842 58.797 0.045 RESID 98 (S): CB 61.396 61.396 62.599 -1.203 RESID 98 (S): H 7.888 7.888 7.818 0.070 RESID 99 (V): N 123.090 123.090 123.259 -0.169 RESID 99 (V): HA 4.721 4.721 4.228 0.493 RESID 99 (V): CA 58.978 58.978 58.587 0.391 RESID 99 (V): CB 35.228 35.228 34.627 0.601 RESID 99 (V): H 8.590 8.590 7.730 0.860 RESID 100 (P): HA 4.263 4.263 4.047 0.216 RESID 100 (P): C 173.191 173.191 175.411 -2.220 RESID 100 (P): CA 63.427 63.427 62.499 0.928 RESID 100 (P): CB 31.863 31.863 32.108 -0.245 RESID 101 (Y): N 114.702 114.702 119.403 -4.701 RESID 101 (Y): HA 5.925 5.925 5.626 0.299 RESID 101 (Y): CA 53.501 53.501 55.165 -1.664 RESID 101 (Y): CB 41.793 41.793 41.736 0.056 RESID 101 (Y): H 6.243 6.243 7.548 -1.305 RESID 102 (I): N 111.885 111.885 115.922 -4.037 RESID 102 (I): HA 4.502 4.502 4.454 0.048 RESID 102 (I): C 172.358 172.358 174.052 -1.694 RESID 102 (I): CA 55.442 55.442 60.655 -5.213 RESID 102 (I): CB 43.124 43.124 42.660 0.464 RESID 102 (I): H 7.986 7.986 8.367 -0.381 RESID 103 (F): N 122.274 122.274 126.679 -4.405 RESID 103 (F): HA 5.087 5.087 4.888 0.199 RESID 103 (F): C 176.173 176.173 174.796 1.377 RESID 103 (F): CA 56.103 56.103 57.599 -1.496 RESID 103 (F): CB 39.891 39.891 40.069 -0.178 RESID 103 (F): H 8.108 8.108 8.503 -0.395 RESID 104 (I): N 114.613 114.613 122.276 -7.663 RESID 104 (I): HA 4.927 4.927 4.887 0.040 RESID 104 (I): CA 57.831 57.831 57.694 0.137 RESID 104 (I): CB 38.302 38.302 40.119 -1.817 RESID 104 (I): H 8.843 8.843 8.569 0.274 RESID 105 (P): HA 4.093 4.093 4.768 -0.675 RESID 105 (P): CA 66.439 66.439 62.950 3.489 RESID 105 (P): CB 32.879 32.879 32.767 0.112 RESID 106 (S): N 106.896 106.896 110.606 -3.710 RESID 106 (S): HA 5.227 5.227 4.555 0.672 RESID 106 (S): CA 55.373 55.373 59.656 -4.282 RESID 106 (S): CB 64.696 64.696 64.220 0.476 RESID 106 (S): H 7.548 7.548 8.264 -0.716 RESID 107 (K): N 119.881 119.881 121.981 -2.100 RESID 107 (K): HA 4.191 4.191 3.960 0.231 RESID 107 (K): CA 58.623 58.623 60.123 -1.500 RESID 107 (K): CB 30.957 30.957 32.035 -1.078 RESID 107 (K): H 8.328 8.328 8.640 -0.312 RESID 108 (Q): N 123.720 123.720 117.040 6.680 RESID 108 (Q): HA 4.013 4.013 4.210 -0.197 RESID 108 (Q): CA 58.621 58.621 58.606 0.015 RESID 108 (Q): CB 28.331 28.331 27.947 0.384 RESID 108 (Q): H 8.543 8.543 8.446 0.097 RESID 109 (D): N 121.068 121.068 120.220 0.848 RESID 109 (D): HA 4.353 4.353 4.326 0.027 RESID 109 (D): CA 56.941 56.941 57.819 -0.878 RESID 109 (D): CB 40.403 40.403 40.547 -0.144 RESID 109 (D): H 7.998 7.998 8.726 -0.728 RESID 110 (L): N 120.670 120.670 119.986 0.684 RESID 110 (L): HA 3.967 3.967 4.181 -0.214 RESID 110 (L): C 178.753 178.753 179.241 -0.488 RESID 110 (L): CA 57.080 57.080 56.933 0.147 RESID 110 (L): CB 41.235 41.235 42.011 -0.776 RESID 110 (L): H 7.999 7.999 7.666 0.333 RESID 111 (G): N 105.512 105.512 106.992 -1.480 RESID 111 (G): C 175.517 175.517 174.593 0.924 RESID 111 (G): CA 46.745 46.745 47.519 -0.774 RESID 111 (G): H 8.012 8.012 8.332 -0.320 RESID 112 (A): N 122.891 122.891 123.050 -0.159 RESID 112 (A): HA 4.180 4.180 4.318 -0.138 RESID 112 (A): CA 53.652 53.652 53.612 0.040 RESID 112 (A): CB 18.482 18.482 18.630 -0.148 RESID 112 (A): H 7.785 7.785 7.902 -0.117 RESID 113 (A): N 121.205 121.205 120.079 1.126 RESID 113 (A): HA 4.213 4.213 4.007 0.206 RESID 113 (A): CA 53.503 53.503 54.331 -0.829 RESID 113 (A): CB 18.897 18.897 19.099 -0.202 RESID 113 (A): H 7.787 7.787 7.923 -0.136 RESID 114 (G): N 104.082 104.082 103.852 0.230 RESID 114 (G): CA 44.764 44.764 44.820 -0.056 RESID 114 (G): H 7.756 7.756 8.181 -0.425 RESID 115 (A): HA 4.061 4.061 4.392 -0.331 RESID 115 (A): CA 53.192 53.192 51.492 1.700 RESID 115 (A): CB 19.493 19.493 19.364 0.129 RESID 116 (T): N 116.258 116.258 112.953 3.305 RESID 116 (T): CA 57.223 57.223 62.028 -4.804 RESID 116 (T): CB 64.784 64.784 69.351 -4.567 RESID 116 (T): H 8.121 8.121 8.358 -0.237 RESID 118 (R): N 122.269 122.269 119.690 2.579 RESID 118 (R): H 8.128 8.128 8.283 -0.155 RESID 120 (T): N 120.171 120.171 116.430 3.741 RESID 120 (T): C 172.729 172.729 173.792 -1.063 RESID 120 (T): H 8.127 8.127 8.174 -0.047 RESID 121 (S): N 115.808 115.808 115.652 0.156 RESID 121 (S): HA 4.280 4.280 4.678 -0.398 RESID 121 (S): CA 59.573 59.573 59.069 0.504 RESID 121 (S): CB 64.384 64.384 64.446 -0.062 RESID 121 (S): H 7.045 7.045 8.399 -1.354 RESID 122 (V): N 115.790 115.790 117.985 -2.195 RESID 122 (V): HA 5.203 5.203 4.515 0.688 RESID 122 (V): CA 59.412 59.412 60.958 -1.546 RESID 122 (V): CB 32.729 32.729 31.946 0.783 RESID 122 (V): H 7.082 7.082 7.761 -0.679 RESID 123 (V): N 119.313 119.313 119.927 -0.614 RESID 123 (V): HA 5.097 5.097 4.867 0.230 RESID 123 (V): C 172.990 172.990 173.709 -0.719 RESID 123 (V): CA 58.925 58.925 59.926 -1.001 RESID 123 (V): CB 35.929 35.929 35.437 0.492 RESID 123 (V): H 8.948 8.948 8.475 0.473 RESID 124 (F): N 122.616 122.616 122.894 -0.278 RESID 124 (F): HA 5.641 5.641 5.505 0.136 RESID 124 (F): C 174.686 174.686 173.444 1.242 RESID 124 (F): CA 52.579 52.579 55.021 -2.442 RESID 124 (F): CB 42.392 42.392 42.523 -0.131 RESID 124 (F): H 9.065 9.065 8.890 0.175 RESID 125 (I): N 127.599 127.599 123.524 4.075 RESID 125 (I): HA 4.268 4.268 3.997 0.271 RESID 125 (I): C 173.652 173.652 175.079 -1.427 RESID 125 (I): CA 61.605 61.605 60.554 1.051 RESID 125 (I): CB 39.533 39.533 38.022 1.511 RESID 125 (I): H 9.498 9.498 9.068 0.430 RESID 126 (V): N 126.693 126.693 127.069 -0.376 RESID 126 (V): HA 4.595 4.595 4.667 -0.072 RESID 126 (V): CA 58.380 58.380 58.088 0.292 RESID 126 (V): CB 32.597 32.597 30.889 1.708 RESID 126 (V): H 8.169 8.169 8.037 0.132 RESID 127 (P): HA 4.044 4.044 4.422 -0.378 RESID 127 (P): CA 63.380 63.380 63.298 0.082 RESID 127 (P): CB 31.735 31.735 31.798 -0.063 RESID 128 (G): N 108.589 108.589 107.835 0.754 RESID 128 (G): CA 45.443 45.443 45.105 0.339 RESID 128 (G): H 8.022 8.022 8.119 -0.097 RESID 129 (S): N 113.115 113.115 118.697 -5.582 RESID 129 (S): H 7.992 7.992 8.436 -0.444 RESID 130 (N): N 120.738 120.738 120.403 0.335 RESID 130 (N): C 178.419 178.419 178.014 0.405 RESID 130 (N): CA 57.337 57.337 55.956 1.381 RESID 130 (N): CB 41.958 41.958 37.767 4.191 RESID 130 (N): H 8.313 8.313 8.620 -0.307 RESID 131 (K): N 119.159 119.159 119.091 0.068 RESID 131 (K): HA 4.021 4.021 4.336 -0.315 RESID 131 (K): CA 58.749 58.749 57.201 1.548 RESID 131 (K): CB 29.565 29.565 32.779 -3.214 RESID 131 (K): H 7.881 7.881 7.855 0.026 RESID 132 (K): N 117.399 117.399 121.216 -3.817 RESID 132 (K): CA 58.413 58.413 59.649 -1.236 RESID 132 (K): CB 30.694 30.694 32.470 -1.776 RESID 132 (K): H 7.765 7.765 8.380 -0.615 RESID 133 (K): N 119.160 119.160 117.717 1.443 RESID 133 (K): CA 58.266 58.266 59.119 -0.853 RESID 133 (K): CB 30.981 30.981 32.482 -1.501 RESID 133 (K): H 8.070 8.070 7.615 0.455 RESID 134 (D): N 120.602 120.602 117.094 3.508 RESID 134 (D): CA 55.586 55.586 53.257 2.329 RESID 134 (D): CB 41.898 41.898 40.232 1.666 RESID 134 (D): H 8.255 8.255 7.504 0.751 RESID 135 (G): N 108.785 108.785 108.503 0.282 RESID 135 (G): CA 45.536 45.536 45.050 0.486 RESID 135 (G): H 8.451 8.451 7.787 0.664 RESID 136 (K): N 120.171 120.171 119.860 0.311 RESID 136 (K): H 8.127 8.127 8.080 0.047 RESID 137 (N): N 118.588 118.588 117.681 0.907 RESID 137 (N): H 8.481 8.481 8.625 -0.144 RESID 138 (K): N 121.739 121.739 119.774 1.965 RESID 138 (K): HA 4.241 4.241 3.974 0.267 RESID 138 (K): CA 56.760 56.760 58.321 -1.561 RESID 138 (K): CB 32.691 32.691 32.016 0.675 RESID 138 (K): H 8.318 8.318 8.119 0.199 RESID 139 (E): N 120.980 120.980 119.035 1.945 RESID 139 (E): CA 57.235 57.235 59.889 -2.654 RESID 139 (E): CB 29.893 29.893 29.259 0.634 RESID 139 (E): H 8.478 8.478 8.411 0.067 RESID 142 (Y): N 119.214 119.214 119.520 -0.306 RESID 142 (Y): HA 5.023 5.023 4.044 0.979 RESID 142 (Y): C 175.419 175.419 178.304 -2.885 RESID 142 (Y): CA 57.200 57.200 60.349 -3.149 RESID 142 (Y): CB 39.165 39.165 37.830 1.335 RESID 142 (Y): H 7.992 7.992 8.673 -0.681 RESID 143 (K): N 123.500 123.500 118.880 4.620 RESID 143 (K): HA 3.628 3.628 3.883 -0.255 RESID 143 (K): CA 59.619 59.619 59.718 -0.099 RESID 143 (K): CB 31.869 31.869 32.141 -0.272 RESID 143 (K): H 7.377 7.377 8.437 -1.060 RESID 144 (E): N 118.669 118.669 119.075 -0.406 RESID 144 (E): HA 4.735 4.735 4.029 0.706 RESID 144 (E): CA 59.865 59.865 59.718 0.147 RESID 144 (E): CB 29.004 29.004 29.325 -0.321 RESID 144 (E): H 8.583 8.583 8.202 0.381 RESID 145 (S): N 116.081 116.081 115.167 0.914 RESID 145 (S): HA 4.448 4.448 4.261 0.187 RESID 145 (S): CB 64.178 64.178 63.175 1.003 RESID 145 (S): H 8.117 8.117 8.284 -0.167 RESID 146 (F): N 122.134 122.134 123.343 -1.209 RESID 146 (F): HA 4.022 4.022 4.204 -0.182 RESID 146 (F): C 175.751 175.751 177.779 -2.028 RESID 146 (F): CA 62.159 62.159 59.970 2.189 RESID 146 (F): CB 39.533 39.533 38.346 1.187 RESID 146 (F): H 8.553 8.553 8.231 0.322 RESID 147 (N): N 117.856 117.856 117.606 0.250 RESID 147 (N): HA 4.269 4.269 4.331 -0.062 RESID 147 (N): CA 55.881 55.881 56.899 -1.018 RESID 147 (N): CB 37.663 37.663 38.471 -0.808 RESID 147 (N): H 8.809 8.809 8.742 0.067 RESID 148 (E): N 119.708 119.708 120.528 -0.820 RESID 148 (E): HA 4.021 4.021 4.103 -0.082 RESID 148 (E): CA 59.385 59.385 59.081 0.304 RESID 148 (E): CB 29.784 29.784 29.272 0.512 RESID 148 (E): H 7.778 7.778 7.952 -0.174 RESID 149 (V): N 119.680 119.680 119.386 0.294 RESID 149 (V): HA 3.556 3.556 3.751 -0.195 RESID 149 (V): CA 66.625 66.625 66.980 -0.355 RESID 149 (V): CB 31.368 31.368 31.473 -0.105 RESID 149 (V): H 8.023 8.023 8.206 -0.183 RESID 150 (V): N 119.684 119.684 116.628 3.056 RESID 150 (V): HA 3.163 3.163 3.731 -0.568 RESID 150 (V): C 177.270 177.270 178.254 -0.984 RESID 150 (V): CA 67.984 67.984 65.208 2.776 RESID 150 (V): CB 30.848 30.848 30.323 0.525 RESID 150 (V): H 8.480 8.480 8.620 -0.140 RESID 151 (K): N 118.648 118.648 120.564 -1.916 RESID 151 (K): HA 4.027 4.027 4.027 0.000 RESID 151 (K): CA 59.691 59.691 59.203 0.488 RESID 151 (K): CB 32.346 32.346 31.856 0.490 RESID 151 (K): H 7.584 7.584 7.935 -0.351 RESID 152 (E): N 120.177 120.177 120.314 -0.137 RESID 152 (E): HA 4.046 4.046 4.025 0.021 RESID 152 (E): CA 59.932 59.932 59.776 0.155 RESID 152 (E): CB 29.663 29.663 29.709 -0.046 RESID 152 (E): H 7.528 7.528 7.891 -0.363 RESID 153 (V): N 120.413 120.413 120.104 0.309 RESID 153 (V): HA 3.421 3.421 3.848 -0.427 RESID 153 (V): CA 67.196 67.196 65.390 1.806 RESID 153 (V): CB 31.600 31.600 31.772 -0.172 RESID 153 (V): H 8.665 8.665 7.822 0.843 RESID 154 (Q): N 118.232 118.232 120.268 -2.036 RESID 154 (Q): HA 3.982 3.982 4.073 -0.091 RESID 154 (Q): CA 59.651 59.651 58.410 1.242 RESID 154 (Q): CB 28.478 28.478 28.822 -0.344 RESID 154 (Q): H 8.950 8.950 7.872 1.078 RESID 155 (A): N 120.568 120.568 122.041 -1.473 RESID 155 (A): HA 4.223 4.223 4.197 0.026 RESID 155 (A): CA 55.071 55.071 53.437 1.634 RESID 155 (A): CB 17.952 17.952 19.581 -1.629 RESID 155 (A): H 7.486 7.486 8.015 -0.529 N HA C CA CB H RESID 38 (K): ----- -0.118 0.875 1.184 0.750 ----- RESID 39 (L): 2.932 0.214 -0.416 -0.772 -1.322 -0.125 RESID 40 (N): 1.823 -0.332 -1.575 1.452 2.444 1.513 RESID 41 (K): -6.245 -0.027 0.017 0.206 -0.052 -0.232 RESID 42 (K): 0.012 0.038 0.894 0.711 1.190 -0.619 RESID 43 (V): 2.399 -0.743 ----- 0.795 -0.435 1.035 RESID 44 (L): -1.916 -0.293 ----- 0.374 -0.498 0.070 RESID 45 (K): 1.946 0.016 ----- 0.539 0.709 -0.437 RESID 46 (T): -1.129 0.968 -0.333 ----- -0.150 -0.086 RESID 47 (V): 0.395 -0.571 ----- 1.239 -0.338 0.541 RESID 48 (K): 3.320 0.254 1.123 0.620 0.405 0.116 RESID 49 (K): 0.582 -0.278 ----- 1.881 0.881 0.119 RESID 50 (A): -1.237 -0.591 ----- -0.262 1.096 0.246 RESID 51 (S): 2.244 0.584 1.573 -0.097 -0.391 0.342 RESID 52 (K): 4.598 -0.032 -0.528 -0.096 -0.045 -0.429 RESID 53 (A): -1.124 -0.007 -1.710 -0.273 0.689 -0.567 RESID 54 (K): -2.377 0.048 ----- -0.020 -0.595 -0.177 RESID 55 (N): 0.005 0.304 -0.903 -1.913 0.815 0.447 RESID 56 (V): -2.823 0.823 1.489 0.406 1.062 0.219 RESID 57 (K): -0.221 0.107 0.721 1.058 -2.181 0.484 RESID 58 (R): 1.261 0.091 0.418 0.563 1.409 0.350 RESID 59 (G): -1.106 ----- ----- -0.372 ----- -0.339 RESID 60 (V): -2.858 -0.605 -0.290 2.541 -0.306 -0.465 RESID 61 (K): -1.925 -0.134 1.669 0.560 0.099 -0.447 RESID 62 (E): -0.957 -0.229 ----- -0.404 0.726 0.950 RESID 63 (V): 2.501 0.744 ----- 2.701 0.506 0.277 RESID 64 (V): -2.552 -0.135 0.022 0.766 0.330 0.588 RESID 65 (K): -2.206 0.011 ----- -0.021 0.301 -0.281 RESID 66 (A): -0.407 -0.087 -0.023 0.299 0.780 -0.397 RESID 67 (L): -0.512 -0.140 ----- 0.509 0.341 0.644 RESID 68 (R): -0.988 -0.316 ----- 2.319 -0.363 0.218 RESID 69 (K): 0.175 0.043 -0.786 -0.587 -0.671 -0.208 RESID 70 (G): 1.441 ----- ----- 0.498 ----- -0.448 RESID 71 (E): 1.653 -0.199 -1.190 1.985 -1.159 -0.334 RESID 72 (K): -4.192 0.628 -0.770 -3.885 2.079 0.828 RESID 73 (G): -8.047 ----- -2.145 1.254 ----- -1.147 RESID 74 (L): 3.507 0.176 -1.476 1.078 3.289 0.560 RESID 75 (V): 5.964 0.382 -1.255 -0.238 0.262 -0.018 RESID 76 (V): -0.992 0.343 -0.925 -0.585 0.024 -0.387 RESID 77 (I): -1.270 0.060 0.663 1.439 0.737 0.211 RESID 78 (A): -0.443 -0.761 -0.739 2.133 -0.144 0.585 RESID 79 (G): -5.330 ----- -0.936 0.007 ----- 0.203 RESID 80 (D): -2.136 -0.060 ----- -1.338 -1.881 0.400 RESID 81 (I): -1.205 -0.306 -1.121 -0.837 -2.428 -0.831 RESID 82 (W): -2.819 -0.623 ----- 1.040 3.164 -0.534 RESID 83 (P): ----- -0.395 ----- 0.554 1.545 ----- RESID 84 (A): 1.841 -0.261 ----- 1.547 0.889 -0.295 RESID 85 (D): -5.896 0.073 -0.334 -1.023 -0.047 -0.508 RESID 86 (V): 0.249 0.254 -1.008 0.481 1.483 0.246 RESID 87 (I): -12.480 0.872 0.070 -3.873 4.423 -1.121 RESID 88 (S): 0.836 0.168 ----- 1.143 -1.600 -0.265 RESID 89 (H): ----- 0.218 ----- -1.362 0.646 ----- RESID 90 (I): -0.673 -0.283 ----- -1.681 -1.848 -0.347 RESID 91 (P): ----- -1.454 -1.868 1.009 -0.259 ----- RESID 92 (V): -4.982 -0.207 ----- -0.627 -0.386 -1.233 RESID 93 (L): 0.700 0.028 1.991 -0.302 1.749 -0.272 RESID 94 (C): -1.333 -0.387 -0.316 1.988 -1.563 0.237 RESID 95 (E): 1.206 0.075 ----- 1.123 -0.100 0.033 RESID 96 (D): 3.356 -0.222 0.575 1.501 -1.068 0.707 RESID 97 (H): -3.044 -0.137 -1.205 1.325 -2.749 -0.378 RESID 98 (S): 1.352 0.398 1.575 0.045 -1.203 0.070 RESID 99 (V): -0.169 0.493 ----- 0.391 0.601 0.860 RESID 100 (P): ----- 0.216 -2.220 0.928 -0.245 ----- RESID 101 (Y): -4.701 0.299 ----- -1.664 0.056 -1.305 RESID 102 (I): -4.037 0.048 -1.694 -5.213 0.464 -0.381 RESID 103 (F): -4.405 0.199 1.377 -1.496 -0.178 -0.395 RESID 104 (I): -7.663 0.040 ----- 0.137 -1.817 0.274 RESID 105 (P): ----- -0.675 ----- 3.489 0.112 ----- RESID 106 (S): -3.710 0.672 ----- -4.282 0.476 -0.716 RESID 107 (K): -2.100 0.231 ----- -1.500 -1.078 -0.312 RESID 108 (Q): 6.680 -0.197 ----- 0.015 0.384 0.097 RESID 109 (D): 0.848 0.027 ----- -0.878 -0.144 -0.728 RESID 110 (L): 0.684 -0.214 -0.488 0.147 -0.776 0.333 RESID 111 (G): -1.480 ----- 0.924 -0.774 ----- -0.320 RESID 112 (A): -0.159 -0.138 ----- 0.040 -0.148 -0.117 RESID 113 (A): 1.126 0.206 ----- -0.829 -0.202 -0.136 RESID 114 (G): 0.230 ----- ----- -0.056 ----- -0.425 RESID 115 (A): ----- -0.331 ----- 1.700 0.129 ----- RESID 116 (T): 3.305 ----- ----- -4.804 -4.567 -0.237 RESID 118 (R): 2.579 ----- ----- ----- ----- -0.155 RESID 120 (T): 3.741 ----- -1.063 ----- ----- -0.047 RESID 121 (S): 0.156 -0.398 ----- 0.504 -0.062 -1.354 RESID 122 (V): -2.195 0.688 ----- -1.546 0.783 -0.679 RESID 123 (V): -0.614 0.230 -0.719 -1.001 0.492 0.473 RESID 124 (F): -0.278 0.136 1.242 -2.442 -0.131 0.175 RESID 125 (I): 4.075 0.271 -1.427 1.051 1.511 0.430 RESID 126 (V): -0.376 -0.072 ----- 0.292 1.708 0.132 RESID 127 (P): ----- -0.378 ----- 0.082 -0.063 ----- RESID 128 (G): 0.754 ----- ----- 0.339 ----- -0.097 RESID 129 (S): -5.582 ----- ----- ----- ----- -0.444 RESID 130 (N): 0.335 ----- 0.405 1.381 4.191 -0.307 RESID 131 (K): 0.068 -0.315 ----- 1.548 -3.214 0.026 RESID 132 (K): -3.817 ----- ----- -1.236 -1.776 -0.615 RESID 133 (K): 1.443 ----- ----- -0.853 -1.501 0.455 RESID 134 (D): 3.508 ----- ----- 2.329 1.666 0.751 RESID 135 (G): 0.282 ----- ----- 0.486 ----- 0.664 RESID 136 (K): 0.311 ----- ----- ----- ----- 0.047 RESID 137 (N): 0.907 ----- ----- ----- ----- -0.144 RESID 138 (K): 1.965 0.267 ----- -1.561 0.675 0.199 RESID 139 (E): 1.945 ----- ----- -2.654 0.634 0.067 RESID 142 (Y): -0.306 0.979 -2.885 -3.149 1.335 -0.681 RESID 143 (K): 4.620 -0.255 ----- -0.099 -0.272 -1.060 RESID 144 (E): -0.406 0.706 ----- 0.147 -0.321 0.381 RESID 145 (S): 0.914 0.187 ----- ----- 1.003 -0.167 RESID 146 (F): -1.209 -0.182 -2.028 2.189 1.187 0.322 RESID 147 (N): 0.250 -0.062 ----- -1.018 -0.808 0.067 RESID 148 (E): -0.820 -0.082 ----- 0.304 0.512 -0.174 RESID 149 (V): 0.294 -0.195 ----- -0.355 -0.105 -0.183 RESID 150 (V): 3.056 -0.568 -0.984 2.776 0.525 -0.140 RESID 151 (K): -1.916 0.000 ----- 0.488 0.490 -0.351 RESID 152 (E): -0.137 0.021 ----- 0.155 -0.046 -0.363 RESID 153 (V): 0.309 -0.427 ----- 1.806 -0.172 0.843 RESID 154 (Q): -2.036 -0.091 ----- 1.242 -0.344 1.078 RESID 155 (A): -1.473 0.026 ----- 1.634 -1.629 -0.529 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 107 Average Difference: 0.400 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 112 Average Difference: -0.019 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 51 Average Difference: 0.348 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.571 ppm Count: 107 Average Difference: -0.079 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 101 Average Difference: -0.103 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 107 Average Difference: 0.057 +/- 0.534 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 121.434 2.601 RESID 37 (K): HA 4.064 4.064 4.331 -0.267 RESID 37 (K): H 7.786 7.786 8.441 -0.655 RESID 38 (K): HA 4.026 4.026 4.183 -0.157 RESID 38 (K): C 179.176 179.176 178.258 0.918 RESID 38 (K): CA 59.781 59.781 58.581 1.200 RESID 38 (K): CB 32.626 32.626 31.648 0.978 RESID 39 (L): N 122.003 122.003 119.963 2.040 RESID 39 (L): HA 4.159 4.159 3.909 0.250 RESID 39 (L): C 178.232 178.232 178.427 -0.195 RESID 39 (L): CA 57.470 57.470 58.697 -1.227 RESID 39 (L): CB 40.343 40.343 41.176 -0.833 RESID 39 (L): H 7.877 7.877 8.280 -0.403 RESID 40 (N): N 118.692 118.692 115.533 3.159 RESID 40 (N): HA 3.997 3.997 4.407 -0.410 RESID 40 (N): C 176.054 176.054 177.493 -1.439 RESID 40 (N): CA 57.622 57.622 56.013 1.609 RESID 40 (N): CB 40.113 40.113 37.290 2.823 RESID 40 (N): H 9.313 9.313 8.538 0.775 RESID 41 (K): N 115.497 115.497 120.491 -4.994 RESID 41 (K): HA 3.928 3.928 4.072 -0.144 RESID 41 (K): C 179.133 179.133 179.126 0.007 RESID 41 (K): CA 59.909 59.909 58.870 1.039 RESID 41 (K): CB 32.256 32.256 31.795 0.461 RESID 41 (K): H 7.230 7.230 7.515 -0.285 RESID 42 (K): N 118.961 118.961 119.386 -0.425 RESID 42 (K): HA 4.040 4.040 4.151 -0.111 RESID 42 (K): C 180.272 180.272 179.264 1.008 RESID 42 (K): CA 59.988 59.988 59.106 0.882 RESID 42 (K): CB 33.462 33.462 32.270 1.192 RESID 42 (K): H 7.367 7.367 8.195 -0.828 RESID 43 (V): N 122.400 122.400 120.144 2.256 RESID 43 (V): HA 3.303 3.303 4.037 -0.734 RESID 43 (V): CA 67.430 67.430 66.658 0.772 RESID 43 (V): CB 31.374 31.374 31.790 -0.416 RESID 43 (V): H 9.215 9.215 8.248 0.967 RESID 44 (L): N 119.626 119.626 121.575 -1.949 RESID 44 (L): HA 3.833 3.833 4.120 -0.287 RESID 44 (L): CA 58.453 58.453 58.075 0.378 RESID 44 (L): CB 41.171 41.171 42.031 -0.860 RESID 44 (L): H 8.471 8.471 8.451 0.020 RESID 45 (K): N 119.761 119.761 118.372 1.389 RESID 45 (K): HA 4.026 4.026 4.096 -0.070 RESID 45 (K): CA 59.919 59.919 59.274 0.645 RESID 45 (K): CB 32.430 32.430 31.655 0.775 RESID 45 (K): H 7.883 7.883 8.354 -0.471 RESID 46 (T): N 116.469 116.469 118.227 -1.758 RESID 46 (T): HA 4.339 4.339 3.937 0.402 RESID 46 (T): C 175.987 175.987 176.015 -0.028 RESID 46 (T): CB 68.013 68.013 68.629 -0.616 RESID 46 (T): H 7.805 7.805 7.883 -0.078 RESID 47 (V): N 121.907 121.907 121.187 0.720 RESID 47 (V): HA 3.232 3.232 3.756 -0.524 RESID 47 (V): CA 67.331 67.331 65.870 1.461 RESID 47 (V): CB 31.438 31.438 31.833 -0.395 RESID 47 (V): H 8.782 8.782 8.216 0.566 RESID 48 (K): N 122.393 122.393 119.407 2.986 RESID 48 (K): HA 4.258 4.258 3.938 0.320 RESID 48 (K): C 179.808 179.808 178.785 1.023 RESID 48 (K): CA 59.999 59.999 59.655 0.344 RESID 48 (K): CB 32.553 32.553 32.266 0.287 RESID 48 (K): H 8.171 8.171 8.029 0.142 RESID 49 (K): N 118.852 118.852 119.259 -0.407 RESID 49 (K): HA 3.973 3.973 4.075 -0.102 RESID 49 (K): CA 59.811 59.811 59.084 0.727 RESID 49 (K): CB 33.389 33.389 32.584 0.805 RESID 49 (K): H 7.941 7.941 7.761 0.180 RESID 50 (A): N 122.047 122.047 121.065 0.982 RESID 50 (A): HA 3.496 3.496 3.745 -0.249 RESID 50 (A): CA 54.709 54.709 54.068 0.641 RESID 50 (A): CB 18.917 18.917 17.297 1.619 RESID 50 (A): H 8.544 8.544 7.537 1.007 RESID 51 (S): N 116.561 116.561 113.889 2.672 RESID 51 (S): HA 4.730 4.730 4.076 0.654 RESID 51 (S): C 178.560 178.560 176.903 1.657 RESID 51 (S): CA 61.680 61.680 61.381 0.299 RESID 51 (S): CB 62.551 62.551 63.002 -0.451 RESID 51 (S): H 8.551 8.551 7.944 0.607 RESID 52 (K): N 124.890 124.890 120.900 3.990 RESID 52 (K): HA 4.072 4.072 4.055 0.017 RESID 52 (K): C 177.377 177.377 178.125 -0.748 RESID 52 (K): CA 58.931 58.931 58.817 0.114 RESID 52 (K): CB 31.961 31.961 32.312 -0.351 RESID 52 (K): H 7.578 7.578 7.678 -0.100 RESID 53 (A): N 118.628 118.628 118.201 0.427 RESID 53 (A): HA 4.285 4.285 4.347 -0.062 RESID 53 (A): C 175.061 175.061 176.668 -1.607 RESID 53 (A): CA 51.822 51.822 51.730 0.091 RESID 53 (A): CB 19.390 19.390 18.623 0.767 RESID 53 (A): H 7.112 7.112 7.550 -0.438 RESID 54 (K): N 111.984 111.984 114.646 -2.662 RESID 54 (K): HA 4.026 4.026 3.969 0.057 RESID 54 (K): CA 57.222 57.222 57.258 -0.036 RESID 54 (K): CB 28.387 28.387 29.118 -0.731 RESID 54 (K): H 7.653 7.653 7.643 0.010 RESID 55 (N): N 116.088 116.088 115.206 0.882 RESID 55 (N): HA 5.102 5.102 4.702 0.400 RESID 55 (N): C 172.975 172.975 173.512 -0.537 RESID 55 (N): CA 51.215 51.215 52.626 -1.411 RESID 55 (N): CB 40.316 40.316 39.004 1.312 RESID 55 (N): H 8.118 8.118 7.771 0.347 RESID 56 (V): N 114.959 114.959 118.659 -3.700 RESID 56 (V): HA 4.938 4.938 4.039 0.899 RESID 56 (V): C 175.409 175.409 173.723 1.686 RESID 56 (V): CA 60.901 60.901 60.364 0.537 RESID 56 (V): CB 35.368 35.368 34.745 0.623 RESID 56 (V): H 7.628 7.628 7.331 0.297 RESID 57 (K): N 126.485 126.485 125.591 0.894 RESID 57 (K): HA 4.712 4.712 4.698 0.014 RESID 57 (K): C 175.394 175.394 174.269 1.125 RESID 57 (K): CA 54.485 54.485 53.810 0.675 RESID 57 (K): CB 33.669 33.669 37.039 -3.370 RESID 57 (K): H 8.987 8.987 8.697 0.290 RESID 58 (R): N 122.011 122.011 119.238 2.773 RESID 58 (R): HA 4.837 4.837 4.811 0.026 RESID 58 (R): C 175.930 175.930 175.578 0.352 RESID 58 (R): CA 55.872 55.872 54.969 0.902 RESID 58 (R): CB 33.513 33.513 33.155 0.358 RESID 58 (R): H 9.024 9.024 8.648 0.376 RESID 59 (G): N 111.007 111.007 111.778 -0.771 RESID 59 (G): CA 44.790 44.790 44.756 0.034 RESID 59 (G): H 8.315 8.315 8.934 -0.619 RESID 60 (V): N 119.423 119.423 122.675 -3.252 RESID 60 (V): HA 3.156 3.156 3.551 -0.395 RESID 60 (V): C 176.562 176.562 176.907 -0.345 RESID 60 (V): CA 68.037 68.037 65.941 2.096 RESID 60 (V): CB 32.050 32.050 32.237 -0.188 RESID 60 (V): H 8.152 8.152 8.561 -0.409 RESID 61 (K): N 117.316 117.316 118.123 -0.807 RESID 61 (K): HA 3.919 3.919 3.987 -0.068 RESID 61 (K): C 180.130 180.130 178.318 1.812 RESID 61 (K): CA 60.157 60.157 59.480 0.678 RESID 61 (K): CB 32.041 32.041 31.883 0.158 RESID 61 (K): H 8.156 8.156 8.547 -0.391 RESID 62 (E): N 117.535 117.535 119.303 -1.768 RESID 62 (E): HA 3.961 3.961 4.141 -0.180 RESID 62 (E): CA 58.787 58.787 58.940 -0.153 RESID 62 (E): CB 29.843 29.843 29.337 0.506 RESID 62 (E): H 8.531 8.531 7.754 0.777 RESID 63 (V): N 120.589 120.589 117.253 3.336 RESID 63 (V): HA 3.498 3.498 2.523 0.975 RESID 63 (V): CA 68.099 68.099 65.763 2.336 RESID 63 (V): CB 31.376 31.376 30.526 0.850 RESID 63 (V): H 8.255 8.255 7.842 0.413 RESID 64 (V): N 118.570 118.570 120.900 -2.330 RESID 64 (V): HA 3.359 3.359 3.231 0.128 RESID 64 (V): C 177.549 177.549 177.720 -0.171 RESID 64 (V): CA 67.456 67.456 66.605 0.851 RESID 64 (V): CB 31.233 31.233 31.101 0.132 RESID 64 (V): H 8.535 8.535 7.846 0.689 RESID 65 (K): N 117.926 117.926 119.649 -1.723 RESID 65 (K): HA 3.875 3.875 3.827 0.048 RESID 65 (K): CA 59.811 59.811 59.656 0.155 RESID 65 (K): CB 32.715 32.715 32.362 0.353 RESID 65 (K): H 7.538 7.538 7.798 -0.260 RESID 66 (A): N 120.475 120.475 121.926 -1.451 RESID 66 (A): HA 4.071 4.071 4.086 -0.015 RESID 66 (A): C 179.596 179.596 179.564 0.032 RESID 66 (A): CA 55.051 55.051 55.047 0.004 RESID 66 (A): CB 18.901 18.901 17.968 0.933 RESID 66 (A): H 7.496 7.496 7.985 -0.489 RESID 67 (L): N 119.357 119.357 120.106 -0.749 RESID 67 (L): HA 3.854 3.854 3.895 -0.041 RESID 67 (L): CA 57.859 57.859 57.975 -0.116 RESID 67 (L): CB 42.442 42.442 40.662 1.780 RESID 67 (L): H 8.376 8.376 7.689 0.687 RESID 68 (R): N 116.045 116.045 119.620 -3.575 RESID 68 (R): HA 3.802 3.802 4.001 -0.199 RESID 68 (R): CA 59.306 59.306 58.943 0.363 RESID 68 (R): CB 29.759 29.759 30.273 -0.514 RESID 68 (R): H 8.091 8.091 7.899 0.192 RESID 69 (K): N 117.845 117.845 115.436 2.409 RESID 69 (K): HA 4.255 4.255 4.328 -0.073 RESID 69 (K): C 176.831 176.831 176.911 -0.080 RESID 69 (K): CA 56.548 56.548 55.961 0.588 RESID 69 (K): CB 32.710 32.710 32.957 -0.247 RESID 69 (K): H 7.616 7.616 7.759 -0.143 RESID 70 (G): N 106.783 106.783 107.773 -0.990 RESID 70 (G): CA 45.537 45.537 45.911 -0.374 RESID 70 (G): H 7.739 7.739 7.855 -0.116 RESID 71 (E): N 119.424 119.424 115.836 3.588 RESID 71 (E): HA 4.226 4.226 4.454 -0.228 RESID 71 (E): C 175.400 175.400 175.916 -0.516 RESID 71 (E): CA 57.414 57.414 55.601 1.813 RESID 71 (E): CB 29.442 29.442 30.535 -1.093 RESID 71 (E): H 7.698 7.698 8.376 -0.678 RESID 72 (K): N 118.290 118.290 120.588 -2.298 RESID 72 (K): HA 4.903 4.903 4.208 0.695 RESID 72 (K): C 175.809 175.809 176.671 -0.862 RESID 72 (K): CA 53.791 53.791 57.196 -3.405 RESID 72 (K): CB 34.781 34.781 32.117 2.664 RESID 72 (K): H 8.223 8.223 7.465 0.758 RESID 73 (G): N 104.682 104.682 110.337 -5.655 RESID 73 (G): C 171.884 171.884 173.572 -1.688 RESID 73 (G): CA 46.360 46.360 45.154 1.206 RESID 73 (G): H 7.217 7.217 8.402 -1.185 RESID 74 (L): N 125.372 125.372 121.351 4.021 RESID 74 (L): HA 4.994 4.994 4.759 0.235 RESID 74 (L): C 174.380 174.380 175.881 -1.501 RESID 74 (L): CA 54.363 54.363 53.425 0.938 RESID 74 (L): CB 47.028 47.028 44.893 2.135 RESID 74 (L): H 8.945 8.945 8.022 0.923 RESID 75 (V): N 130.967 130.967 123.547 7.420 RESID 75 (V): HA 4.644 4.644 4.288 0.356 RESID 75 (V): C 173.667 173.667 175.259 -1.592 RESID 75 (V): CA 62.273 62.273 61.791 0.482 RESID 75 (V): CB 32.591 32.591 32.488 0.103 RESID 75 (V): H 8.551 8.551 8.654 -0.103 RESID 76 (V): N 127.493 127.493 127.815 -0.322 RESID 76 (V): HA 4.660 4.660 4.383 0.277 RESID 76 (V): C 173.669 173.669 174.655 -0.986 RESID 76 (V): CA 60.899 60.899 60.544 0.355 RESID 76 (V): CB 33.346 33.346 33.220 0.126 RESID 76 (V): H 8.804 8.804 9.274 -0.470 RESID 77 (I): N 125.646 125.646 126.749 -1.103 RESID 77 (I): HA 4.444 4.444 4.351 0.093 RESID 77 (I): C 174.817 174.817 174.268 0.549 RESID 77 (I): CA 59.700 59.700 58.520 1.180 RESID 77 (I): CB 39.977 39.977 39.358 0.619 RESID 77 (I): H 8.613 8.613 8.450 0.163 RESID 78 (A): N 128.691 128.691 129.631 -0.940 RESID 78 (A): HA 4.459 4.459 5.221 -0.762 RESID 78 (A): C 177.584 177.584 178.420 -0.836 RESID 78 (A): CA 52.372 52.372 50.384 1.988 RESID 78 (A): CB 19.504 19.504 19.522 -0.018 RESID 78 (A): H 8.565 8.565 8.281 0.284 RESID 79 (G): N 103.957 103.957 109.572 -5.615 RESID 79 (G): C 173.252 173.252 174.146 -0.894 RESID 79 (G): CA 45.764 45.764 46.125 -0.361 RESID 79 (G): H 9.083 9.083 8.825 0.258 RESID 80 (D): N 118.632 118.632 120.148 -1.516 RESID 80 (D): HA 4.918 4.918 4.866 0.052 RESID 80 (D): CA 52.689 52.689 53.461 -0.772 RESID 80 (D): CB 39.118 39.118 41.191 -2.073 RESID 80 (D): H 8.695 8.695 8.114 0.581 RESID 81 (I): N 117.935 117.935 119.277 -1.342 RESID 81 (I): HA 4.179 4.179 4.512 -0.333 RESID 81 (I): C 172.890 172.890 174.239 -1.349 RESID 81 (I): CA 59.242 59.242 59.680 -0.438 RESID 81 (I): CB 39.253 39.253 41.117 -1.864 RESID 81 (I): H 6.730 6.730 7.603 -0.873 RESID 82 (W): N 123.585 123.585 127.527 -3.942 RESID 82 (W): HA 4.587 4.587 5.228 -0.641 RESID 82 (W): CA 55.386 55.386 54.424 0.962 RESID 82 (W): CB 32.147 32.147 28.773 3.374 RESID 82 (W): H 7.804 7.804 8.328 -0.524 RESID 83 (P): HA 4.248 4.248 4.669 -0.421 RESID 83 (P): CA 62.712 62.712 62.163 0.549 RESID 83 (P): CB 34.011 34.011 32.439 1.572 RESID 84 (A): N 121.827 121.827 120.308 1.519 RESID 84 (A): HA 3.969 3.969 4.294 -0.325 RESID 84 (A): CA 54.183 54.183 52.677 1.506 RESID 84 (A): CB 19.404 19.404 18.642 0.761 RESID 84 (A): H 8.198 8.198 8.537 -0.339 RESID 85 (D): N 114.049 114.049 120.038 -5.989 RESID 85 (D): HA 4.301 4.301 4.147 0.154 RESID 85 (D): C 177.428 177.428 177.727 -0.299 RESID 85 (D): CA 55.777 55.777 57.641 -1.864 RESID 85 (D): CB 40.060 40.060 39.935 0.124 RESID 85 (D): H 8.008 8.008 8.674 -0.666 RESID 86 (V): N 116.790 116.790 117.234 -0.444 RESID 86 (V): HA 3.841 3.841 3.782 0.059 RESID 86 (V): C 176.231 176.231 177.252 -1.021 RESID 86 (V): CA 65.332 65.332 64.616 0.716 RESID 86 (V): CB 32.123 32.123 30.815 1.308 RESID 86 (V): H 7.542 7.542 7.354 0.188 RESID 87 (I): N 107.529 107.529 120.069 -12.540 RESID 87 (I): HA 4.638 4.638 3.622 1.016 RESID 87 (I): C 178.026 178.026 177.993 0.033 RESID 87 (I): CA 59.806 59.806 64.815 -5.009 RESID 87 (I): CB 40.742 40.742 37.439 3.303 RESID 87 (I): H 7.310 7.310 8.457 -1.147 RESID 88 (S): N 116.004 116.004 114.652 1.352 RESID 88 (S): HA 4.566 4.566 4.340 0.226 RESID 88 (S): CA 61.760 61.760 60.640 1.120 RESID 88 (S): CB 62.391 62.391 63.624 -1.233 RESID 88 (S): H 7.827 7.827 7.800 0.027 RESID 89 (H): HA 4.572 4.572 4.316 0.256 RESID 89 (H): CA 56.789 56.789 58.360 -1.571 RESID 89 (H): CB 30.527 30.527 29.730 0.797 RESID 90 (I): N 120.579 120.579 121.247 -0.668 RESID 90 (I): HA 3.512 3.512 3.698 -0.186 RESID 90 (I): CA 65.424 65.424 64.744 0.680 RESID 90 (I): CB 34.176 34.176 34.808 -0.632 RESID 90 (I): H 7.764 7.764 8.018 -0.254 RESID 91 (P): HA 2.942 2.942 4.385 -1.443 RESID 91 (P): C 177.032 177.032 179.005 -1.973 RESID 91 (P): CA 66.842 66.842 65.647 1.196 RESID 91 (P): CB 31.206 31.206 31.468 -0.262 RESID 92 (V): N 114.379 114.379 119.563 -5.184 RESID 92 (V): HA 3.574 3.574 3.815 -0.241 RESID 92 (V): CA 65.900 65.900 65.623 0.277 RESID 92 (V): CB 31.600 31.600 31.570 0.030 RESID 92 (V): H 6.497 6.497 7.753 -1.256 RESID 93 (L): N 120.522 120.522 119.673 0.849 RESID 93 (L): HA 4.227 4.227 3.704 0.523 RESID 93 (L): C 180.251 180.251 178.656 1.595 RESID 93 (L): CA 57.838 57.838 57.501 0.337 RESID 93 (L): CB 43.172 43.172 41.338 1.834 RESID 93 (L): H 7.460 7.460 7.651 -0.191 RESID 94 (C): N 117.195 117.195 118.657 -1.462 RESID 94 (C): HA 3.867 3.867 4.402 -0.535 RESID 94 (C): C 176.362 176.362 176.582 -0.220 RESID 94 (C): CA 65.379 65.379 62.803 2.576 RESID 94 (C): CB 26.344 26.344 28.100 -1.756 RESID 94 (C): H 8.335 8.335 8.026 0.309 RESID 95 (E): N 120.777 120.777 119.380 1.397 RESID 95 (E): HA 4.209 4.209 4.115 0.094 RESID 95 (E): CA 59.760 59.760 58.836 0.924 RESID 95 (E): CB 29.201 29.201 29.656 -0.455 RESID 95 (E): H 8.235 8.235 8.106 0.129 RESID 96 (D): N 120.910 120.910 117.361 3.549 RESID 96 (D): HA 4.292 4.292 4.502 -0.210 RESID 96 (D): C 177.890 177.890 177.689 0.201 RESID 96 (D): CA 57.235 57.235 55.717 1.518 RESID 96 (D): CB 40.580 40.580 41.275 -0.695 RESID 96 (D): H 8.509 8.509 7.792 0.717 RESID 97 (H): N 115.923 115.923 116.416 -0.493 RESID 97 (H): HA 4.495 4.495 4.813 -0.318 RESID 97 (H): C 173.548 173.548 175.268 -1.720 RESID 97 (H): CA 57.290 57.290 55.807 1.483 RESID 97 (H): CB 29.997 29.997 31.413 -1.416 RESID 97 (H): H 7.635 7.635 7.466 0.169 RESID 98 (S): N 114.634 114.634 115.082 -0.448 RESID 98 (S): HA 4.489 4.489 4.102 0.387 RESID 98 (S): C 173.949 173.949 172.161 1.788 RESID 98 (S): CA 58.842 58.842 59.047 -0.205 RESID 98 (S): CB 61.396 61.396 63.007 -1.611 RESID 98 (S): H 7.888 7.888 8.157 -0.269 RESID 99 (V): N 123.090 123.090 122.349 0.741 RESID 99 (V): HA 4.721 4.721 4.450 0.271 RESID 99 (V): CA 58.978 58.978 59.300 -0.322 RESID 99 (V): CB 35.228 35.228 35.394 -0.166 RESID 99 (V): H 8.590 8.590 8.200 0.390 RESID 100 (P): HA 4.263 4.263 4.103 0.160 RESID 100 (P): C 173.191 173.191 175.455 -2.264 RESID 100 (P): CA 63.427 63.427 62.591 0.836 RESID 100 (P): CB 31.863 31.863 31.870 -0.007 RESID 101 (Y): N 114.702 114.702 120.301 -5.599 RESID 101 (Y): HA 5.925 5.925 5.587 0.338 RESID 101 (Y): CA 53.501 53.501 55.350 -1.849 RESID 101 (Y): CB 41.793 41.793 41.364 0.429 RESID 101 (Y): H 6.243 6.243 7.149 -0.906 RESID 102 (I): N 111.885 111.885 117.656 -5.771 RESID 102 (I): HA 4.502 4.502 4.495 0.007 RESID 102 (I): C 172.358 172.358 174.389 -2.031 RESID 102 (I): CA 55.442 55.442 60.198 -4.756 RESID 102 (I): CB 43.124 43.124 42.658 0.466 RESID 102 (I): H 7.986 7.986 8.328 -0.342 RESID 103 (F): N 122.274 122.274 127.688 -5.414 RESID 103 (F): HA 5.087 5.087 4.736 0.351 RESID 103 (F): C 176.173 176.173 174.863 1.310 RESID 103 (F): CA 56.103 56.103 58.183 -2.080 RESID 103 (F): CB 39.891 39.891 39.607 0.284 RESID 103 (F): H 8.108 8.108 8.713 -0.605 RESID 104 (I): N 114.613 114.613 121.778 -7.165 RESID 104 (I): HA 4.927 4.927 4.917 0.010 RESID 104 (I): CA 57.831 57.831 57.408 0.423 RESID 104 (I): CB 38.302 38.302 39.386 -1.083 RESID 104 (I): H 8.843 8.843 8.407 0.436 RESID 105 (P): HA 4.093 4.093 4.632 -0.539 RESID 105 (P): CA 66.439 66.439 63.093 3.346 RESID 105 (P): CB 32.879 32.879 32.310 0.569 RESID 106 (S): N 106.896 106.896 111.040 -4.144 RESID 106 (S): HA 5.227 5.227 4.565 0.662 RESID 106 (S): CA 55.373 55.373 60.093 -4.720 RESID 106 (S): CB 64.696 64.696 64.206 0.490 RESID 106 (S): H 7.548 7.548 8.223 -0.675 RESID 107 (K): N 119.881 119.881 122.666 -2.785 RESID 107 (K): HA 4.191 4.191 3.919 0.272 RESID 107 (K): CA 58.623 58.623 60.617 -1.994 RESID 107 (K): CB 30.957 30.957 31.850 -0.893 RESID 107 (K): H 8.328 8.328 8.688 -0.360 RESID 108 (Q): N 123.720 123.720 116.619 7.101 RESID 108 (Q): HA 4.013 4.013 4.253 -0.240 RESID 108 (Q): CA 58.621 58.621 58.226 0.395 RESID 108 (Q): CB 28.331 28.331 28.054 0.277 RESID 108 (Q): H 8.543 8.543 8.450 0.093 RESID 109 (D): N 121.068 121.068 120.641 0.427 RESID 109 (D): HA 4.353 4.353 4.345 0.008 RESID 109 (D): CA 56.941 56.941 57.675 -0.734 RESID 109 (D): CB 40.403 40.403 40.469 -0.066 RESID 109 (D): H 7.998 7.998 8.706 -0.708 RESID 110 (L): N 120.670 120.670 120.425 0.245 RESID 110 (L): HA 3.967 3.967 4.200 -0.233 RESID 110 (L): C 178.753 178.753 179.154 -0.401 RESID 110 (L): CA 57.080 57.080 57.262 -0.182 RESID 110 (L): CB 41.235 41.235 41.931 -0.696 RESID 110 (L): H 7.999 7.999 7.331 0.668 RESID 111 (G): N 105.512 105.512 107.126 -1.614 RESID 111 (G): C 175.517 175.517 174.379 1.138 RESID 111 (G): CA 46.745 46.745 47.178 -0.433 RESID 111 (G): H 8.012 8.012 8.352 -0.340 RESID 112 (A): N 122.891 122.891 123.041 -0.150 RESID 112 (A): HA 4.180 4.180 4.323 -0.143 RESID 112 (A): CA 53.652 53.652 53.562 0.090 RESID 112 (A): CB 18.482 18.482 18.808 -0.326 RESID 112 (A): H 7.785 7.785 7.832 -0.047 RESID 113 (A): N 121.205 121.205 119.713 1.492 RESID 113 (A): HA 4.213 4.213 4.069 0.144 RESID 113 (A): CA 53.503 53.503 54.082 -0.579 RESID 113 (A): CB 18.897 18.897 18.947 -0.050 RESID 113 (A): H 7.787 7.787 7.941 -0.154 RESID 114 (G): N 104.082 104.082 104.898 -0.816 RESID 114 (G): CA 44.764 44.764 44.635 0.129 RESID 114 (G): H 7.756 7.756 7.996 -0.240 RESID 115 (A): HA 4.061 4.061 4.417 -0.356 RESID 115 (A): CA 53.192 53.192 51.697 1.495 RESID 115 (A): CB 19.493 19.493 20.351 -0.858 RESID 116 (T): N 116.258 116.258 113.212 3.046 RESID 116 (T): CA 57.223 57.223 61.978 -4.755 RESID 116 (T): CB 64.784 64.784 66.884 -2.100 RESID 116 (T): H 8.121 8.121 8.372 -0.251 RESID 118 (R): N 122.269 122.269 122.230 0.039 RESID 118 (R): H 8.128 8.128 8.687 -0.559 RESID 120 (T): N 120.171 120.171 111.447 8.724 RESID 120 (T): C 172.729 172.729 173.687 -0.958 RESID 120 (T): H 8.127 8.127 7.997 0.130 RESID 121 (S): N 115.808 115.808 115.052 0.756 RESID 121 (S): HA 4.280 4.280 4.619 -0.339 RESID 121 (S): CA 59.573 59.573 58.283 1.290 RESID 121 (S): CB 64.384 64.384 64.035 0.349 RESID 121 (S): H 7.045 7.045 8.179 -1.134 RESID 122 (V): N 115.790 115.790 119.208 -3.418 RESID 122 (V): HA 5.203 5.203 4.352 0.851 RESID 122 (V): CA 59.412 59.412 62.149 -2.737 RESID 122 (V): CB 32.729 32.729 32.498 0.231 RESID 122 (V): H 7.082 7.082 7.749 -0.667 RESID 123 (V): N 119.313 119.313 125.821 -6.508 RESID 123 (V): HA 5.097 5.097 4.891 0.206 RESID 123 (V): C 172.990 172.990 173.412 -0.422 RESID 123 (V): CA 58.925 58.925 59.766 -0.841 RESID 123 (V): CB 35.929 35.929 35.515 0.414 RESID 123 (V): H 8.948 8.948 8.353 0.595 RESID 124 (F): N 122.616 122.616 125.930 -3.314 RESID 124 (F): HA 5.641 5.641 5.464 0.177 RESID 124 (F): C 174.686 174.686 172.700 1.986 RESID 124 (F): CA 52.579 52.579 55.157 -2.578 RESID 124 (F): CB 42.392 42.392 42.688 -0.296 RESID 124 (F): H 9.065 9.065 9.294 -0.229 RESID 125 (I): N 127.599 127.599 120.871 6.728 RESID 125 (I): HA 4.268 4.268 3.955 0.313 RESID 125 (I): C 173.652 173.652 174.776 -1.124 RESID 125 (I): CA 61.605 61.605 59.494 2.111 RESID 125 (I): CB 39.533 39.533 39.444 0.089 RESID 125 (I): H 9.498 9.498 9.016 0.482 RESID 126 (V): N 126.693 126.693 124.369 2.324 RESID 126 (V): HA 4.595 4.595 4.687 -0.092 RESID 126 (V): CA 58.380 58.380 57.822 0.559 RESID 126 (V): CB 32.597 32.597 32.295 0.302 RESID 126 (V): H 8.169 8.169 8.687 -0.518 RESID 127 (P): HA 4.044 4.044 4.450 -0.406 RESID 127 (P): CA 63.380 63.380 62.763 0.617 RESID 127 (P): CB 31.735 31.735 30.461 1.274 RESID 128 (G): N 108.589 108.589 114.464 -5.875 RESID 128 (G): CA 45.443 45.443 46.048 -0.605 RESID 128 (G): H 8.022 8.022 8.327 -0.305 RESID 129 (S): N 113.115 113.115 115.522 -2.407 RESID 129 (S): H 7.992 7.992 7.948 0.044 RESID 130 (N): N 120.738 120.738 120.676 0.062 RESID 130 (N): C 178.419 178.419 176.511 1.908 RESID 130 (N): CA 57.337 57.337 56.062 1.275 RESID 130 (N): CB 41.958 41.958 38.493 3.465 RESID 130 (N): H 8.313 8.313 9.020 -0.707 RESID 131 (K): N 119.159 119.159 117.408 1.751 RESID 131 (K): HA 4.021 4.021 4.237 -0.216 RESID 131 (K): CA 58.749 58.749 58.121 0.628 RESID 131 (K): CB 29.565 29.565 32.623 -3.058 RESID 131 (K): H 7.881 7.881 8.032 -0.151 RESID 132 (K): N 117.399 117.399 120.606 -3.207 RESID 132 (K): CA 58.413 58.413 58.552 -0.139 RESID 132 (K): CB 30.694 30.694 31.785 -1.091 RESID 132 (K): H 7.765 7.765 8.228 -0.463 RESID 133 (K): N 119.160 119.160 119.505 -0.345 RESID 133 (K): CA 58.266 58.266 58.811 -0.545 RESID 133 (K): CB 30.981 30.981 32.347 -1.366 RESID 133 (K): H 8.070 8.070 7.871 0.199 RESID 134 (D): N 120.602 120.602 115.714 4.888 RESID 134 (D): CA 55.586 55.586 52.929 2.656 RESID 134 (D): CB 41.898 41.898 39.639 2.259 RESID 134 (D): H 8.255 8.255 7.742 0.513 RESID 135 (G): N 108.785 108.785 108.214 0.571 RESID 135 (G): CA 45.536 45.536 44.267 1.268 RESID 135 (G): H 8.451 8.451 7.737 0.714 RESID 136 (K): N 120.171 120.171 121.286 -1.115 RESID 136 (K): H 8.127 8.127 8.406 -0.279 RESID 137 (N): N 118.588 118.588 121.005 -2.417 RESID 137 (N): H 8.481 8.481 8.314 0.167 RESID 138 (K): N 121.739 121.739 121.733 0.006 RESID 138 (K): HA 4.241 4.241 3.725 0.516 RESID 138 (K): CA 56.760 56.760 58.621 -1.861 RESID 138 (K): CB 32.691 32.691 31.867 0.824 RESID 138 (K): H 8.318 8.318 8.486 -0.168 RESID 139 (E): N 120.980 120.980 117.921 3.059 RESID 139 (E): CA 57.235 57.235 59.824 -2.589 RESID 139 (E): CB 29.893 29.893 29.229 0.664 RESID 139 (E): H 8.478 8.478 8.704 -0.226 RESID 142 (Y): N 119.214 119.214 118.943 0.271 RESID 142 (Y): HA 5.023 5.023 3.901 1.122 RESID 142 (Y): C 175.419 175.419 178.398 -2.979 RESID 142 (Y): CA 57.200 57.200 59.984 -2.784 RESID 142 (Y): CB 39.165 39.165 37.464 1.701 RESID 142 (Y): H 7.992 7.992 7.959 0.033 RESID 143 (K): N 123.500 123.500 118.748 4.752 RESID 143 (K): HA 3.628 3.628 3.933 -0.305 RESID 143 (K): CA 59.619 59.619 59.614 0.005 RESID 143 (K): CB 31.869 31.869 31.892 -0.023 RESID 143 (K): H 7.377 7.377 8.441 -1.064 RESID 144 (E): N 118.669 118.669 120.592 -1.923 RESID 144 (E): HA 4.735 4.735 4.006 0.729 RESID 144 (E): CA 59.865 59.865 59.505 0.360 RESID 144 (E): CB 29.004 29.004 29.323 -0.319 RESID 144 (E): H 8.583 8.583 8.262 0.321 RESID 145 (S): N 116.081 116.081 115.670 0.411 RESID 145 (S): HA 4.448 4.448 4.287 0.161 RESID 145 (S): CB 64.178 64.178 62.563 1.615 RESID 145 (S): H 8.117 8.117 7.938 0.179 RESID 146 (F): N 122.134 122.134 122.859 -0.725 RESID 146 (F): HA 4.022 4.022 4.182 -0.160 RESID 146 (F): C 175.751 175.751 177.809 -2.058 RESID 146 (F): CA 62.159 62.159 59.378 2.781 RESID 146 (F): CB 39.533 39.533 37.968 1.565 RESID 146 (F): H 8.553 8.553 8.069 0.484 RESID 147 (N): N 117.856 117.856 118.153 -0.297 RESID 147 (N): HA 4.269 4.269 4.328 -0.059 RESID 147 (N): CA 55.881 55.881 56.803 -0.922 RESID 147 (N): CB 37.663 37.663 38.348 -0.685 RESID 147 (N): H 8.809 8.809 8.742 0.067 RESID 148 (E): N 119.708 119.708 120.374 -0.666 RESID 148 (E): HA 4.021 4.021 4.016 0.005 RESID 148 (E): CA 59.385 59.385 59.582 -0.197 RESID 148 (E): CB 29.784 29.784 29.764 0.020 RESID 148 (E): H 7.778 7.778 7.874 -0.096 RESID 149 (V): N 119.680 119.680 119.610 0.070 RESID 149 (V): HA 3.556 3.556 3.706 -0.150 RESID 149 (V): CA 66.625 66.625 66.925 -0.300 RESID 149 (V): CB 31.368 31.368 32.134 -0.766 RESID 149 (V): H 8.023 8.023 7.946 0.077 RESID 150 (V): N 119.684 119.684 116.854 2.830 RESID 150 (V): HA 3.163 3.163 3.663 -0.500 RESID 150 (V): C 177.270 177.270 177.881 -0.611 RESID 150 (V): CA 67.984 67.984 66.103 1.881 RESID 150 (V): CB 30.848 30.848 31.445 -0.597 RESID 150 (V): H 8.480 8.480 8.609 -0.129 RESID 151 (K): N 118.648 118.648 120.024 -1.376 RESID 151 (K): HA 4.027 4.027 4.086 -0.059 RESID 151 (K): CA 59.691 59.691 58.849 0.842 RESID 151 (K): CB 32.346 32.346 31.690 0.656 RESID 151 (K): H 7.584 7.584 7.847 -0.263 RESID 152 (E): N 120.177 120.177 120.250 -0.073 RESID 152 (E): HA 4.046 4.046 4.005 0.041 RESID 152 (E): CA 59.932 59.932 59.568 0.364 RESID 152 (E): CB 29.663 29.663 29.530 0.133 RESID 152 (E): H 7.528 7.528 7.928 -0.400 RESID 153 (V): N 120.413 120.413 119.899 0.514 RESID 153 (V): HA 3.421 3.421 3.813 -0.392 RESID 153 (V): CA 67.196 67.196 66.059 1.137 RESID 153 (V): CB 31.600 31.600 31.982 -0.382 RESID 153 (V): H 8.665 8.665 8.019 0.646 RESID 154 (Q): N 118.232 118.232 119.622 -1.390 RESID 154 (Q): HA 3.982 3.982 4.079 -0.097 RESID 154 (Q): CA 59.651 59.651 58.298 1.353 RESID 154 (Q): CB 28.478 28.478 29.018 -0.540 RESID 154 (Q): H 8.950 8.950 7.866 1.084 RESID 155 (A): N 120.568 120.568 122.608 -2.040 RESID 155 (A): HA 4.223 4.223 4.216 0.007 RESID 155 (A): CA 55.071 55.071 53.099 1.972 RESID 155 (A): CB 17.952 17.952 19.362 -1.410 RESID 155 (A): H 7.486 7.486 7.998 -0.512 N HA C CA CB H RESID 38 (K): ----- -0.157 0.918 1.200 0.978 ----- RESID 39 (L): 2.040 0.250 -0.195 -1.227 -0.833 -0.403 RESID 40 (N): 3.159 -0.410 -1.439 1.609 2.823 0.775 RESID 41 (K): -4.994 -0.144 0.007 1.039 0.461 -0.285 RESID 42 (K): -0.425 -0.111 1.008 0.882 1.192 -0.828 RESID 43 (V): 2.256 -0.734 ----- 0.772 -0.416 0.967 RESID 44 (L): -1.949 -0.287 ----- 0.378 -0.860 0.020 RESID 45 (K): 1.389 -0.070 ----- 0.645 0.775 -0.471 RESID 46 (T): -1.758 0.402 -0.028 ----- -0.616 -0.078 RESID 47 (V): 0.720 -0.524 ----- 1.461 -0.395 0.566 RESID 48 (K): 2.986 0.320 1.023 0.344 0.287 0.142 RESID 49 (K): -0.407 -0.102 ----- 0.727 0.805 0.180 RESID 50 (A): 0.982 -0.249 ----- 0.641 1.619 1.007 RESID 51 (S): 2.672 0.654 1.657 0.299 -0.451 0.607 RESID 52 (K): 3.990 0.017 -0.748 0.114 -0.351 -0.100 RESID 53 (A): 0.427 -0.062 -1.607 0.091 0.767 -0.438 RESID 54 (K): -2.662 0.057 ----- -0.036 -0.731 0.010 RESID 55 (N): 0.882 0.400 -0.537 -1.411 1.312 0.347 RESID 56 (V): -3.700 0.899 1.686 0.537 0.623 0.297 RESID 57 (K): 0.894 0.014 1.125 0.675 -3.370 0.290 RESID 58 (R): 2.773 0.026 0.352 0.902 0.358 0.376 RESID 59 (G): -0.771 ----- ----- 0.034 ----- -0.619 RESID 60 (V): -3.252 -0.395 -0.345 2.096 -0.188 -0.409 RESID 61 (K): -0.807 -0.068 1.812 0.678 0.158 -0.391 RESID 62 (E): -1.768 -0.180 ----- -0.153 0.506 0.777 RESID 63 (V): 3.336 0.975 ----- 2.336 0.850 0.413 RESID 64 (V): -2.330 0.128 -0.171 0.851 0.132 0.689 RESID 65 (K): -1.723 0.048 ----- 0.155 0.353 -0.260 RESID 66 (A): -1.451 -0.015 0.032 0.004 0.933 -0.489 RESID 67 (L): -0.749 -0.041 ----- -0.116 1.780 0.687 RESID 68 (R): -3.575 -0.199 ----- 0.363 -0.514 0.192 RESID 69 (K): 2.409 -0.073 -0.080 0.588 -0.247 -0.143 RESID 70 (G): -0.990 ----- ----- -0.374 ----- -0.116 RESID 71 (E): 3.588 -0.228 -0.516 1.813 -1.093 -0.678 RESID 72 (K): -2.298 0.695 -0.862 -3.405 2.664 0.758 RESID 73 (G): -5.655 ----- -1.688 1.206 ----- -1.185 RESID 74 (L): 4.021 0.235 -1.501 0.938 2.135 0.923 RESID 75 (V): 7.420 0.356 -1.592 0.482 0.103 -0.103 RESID 76 (V): -0.322 0.277 -0.986 0.355 0.126 -0.470 RESID 77 (I): -1.103 0.093 0.549 1.180 0.619 0.163 RESID 78 (A): -0.940 -0.762 -0.836 1.988 -0.018 0.284 RESID 79 (G): -5.615 ----- -0.894 -0.361 ----- 0.258 RESID 80 (D): -1.516 0.052 ----- -0.772 -2.073 0.581 RESID 81 (I): -1.342 -0.333 -1.349 -0.438 -1.864 -0.873 RESID 82 (W): -3.942 -0.641 ----- 0.962 3.374 -0.524 RESID 83 (P): ----- -0.421 ----- 0.549 1.572 ----- RESID 84 (A): 1.519 -0.325 ----- 1.506 0.761 -0.339 RESID 85 (D): -5.989 0.154 -0.299 -1.864 0.124 -0.666 RESID 86 (V): -0.444 0.059 -1.021 0.716 1.308 0.188 RESID 87 (I): -12.540 1.016 0.033 -5.009 3.303 -1.147 RESID 88 (S): 1.352 0.226 ----- 1.120 -1.233 0.027 RESID 89 (H): ----- 0.256 ----- -1.571 0.797 ----- RESID 90 (I): -0.668 -0.186 ----- 0.680 -0.632 -0.254 RESID 91 (P): ----- -1.443 -1.973 1.196 -0.262 ----- RESID 92 (V): -5.184 -0.241 ----- 0.277 0.030 -1.256 RESID 93 (L): 0.849 0.523 1.595 0.337 1.834 -0.191 RESID 94 (C): -1.462 -0.535 -0.220 2.576 -1.756 0.309 RESID 95 (E): 1.397 0.094 ----- 0.924 -0.455 0.129 RESID 96 (D): 3.549 -0.210 0.201 1.518 -0.695 0.717 RESID 97 (H): -0.493 -0.318 -1.720 1.483 -1.416 0.169 RESID 98 (S): -0.448 0.387 1.788 -0.205 -1.611 -0.269 RESID 99 (V): 0.741 0.271 ----- -0.322 -0.166 0.390 RESID 100 (P): ----- 0.160 -2.264 0.836 -0.007 ----- RESID 101 (Y): -5.599 0.338 ----- -1.849 0.429 -0.906 RESID 102 (I): -5.771 0.007 -2.031 -4.756 0.466 -0.342 RESID 103 (F): -5.414 0.351 1.310 -2.080 0.284 -0.605 RESID 104 (I): -7.165 0.010 ----- 0.423 -1.083 0.436 RESID 105 (P): ----- -0.539 ----- 3.346 0.569 ----- RESID 106 (S): -4.144 0.662 ----- -4.720 0.490 -0.675 RESID 107 (K): -2.785 0.272 ----- -1.994 -0.893 -0.360 RESID 108 (Q): 7.101 -0.240 ----- 0.395 0.277 0.093 RESID 109 (D): 0.427 0.008 ----- -0.734 -0.066 -0.708 RESID 110 (L): 0.245 -0.233 -0.401 -0.182 -0.696 0.668 RESID 111 (G): -1.614 ----- 1.138 -0.433 ----- -0.340 RESID 112 (A): -0.150 -0.143 ----- 0.090 -0.326 -0.047 RESID 113 (A): 1.492 0.144 ----- -0.579 -0.050 -0.154 RESID 114 (G): -0.816 ----- ----- 0.129 ----- -0.240 RESID 115 (A): ----- -0.356 ----- 1.495 -0.858 ----- RESID 116 (T): 3.046 ----- ----- -4.755 -2.100 -0.251 RESID 118 (R): 0.039 ----- ----- ----- ----- -0.559 RESID 120 (T): 8.724 ----- -0.958 ----- ----- 0.130 RESID 121 (S): 0.756 -0.339 ----- 1.290 0.349 -1.134 RESID 122 (V): -3.418 0.851 ----- -2.737 0.231 -0.667 RESID 123 (V): -6.508 0.206 -0.422 -0.841 0.414 0.595 RESID 124 (F): -3.314 0.177 1.986 -2.578 -0.296 -0.229 RESID 125 (I): 6.728 0.313 -1.124 2.111 0.089 0.482 RESID 126 (V): 2.324 -0.092 ----- 0.559 0.302 -0.518 RESID 127 (P): ----- -0.406 ----- 0.617 1.274 ----- RESID 128 (G): -5.875 ----- ----- -0.605 ----- -0.305 RESID 129 (S): -2.407 ----- ----- ----- ----- 0.044 RESID 130 (N): 0.062 ----- 1.908 1.275 3.465 -0.707 RESID 131 (K): 1.751 -0.216 ----- 0.628 -3.058 -0.151 RESID 132 (K): -3.207 ----- ----- -0.139 -1.091 -0.463 RESID 133 (K): -0.345 ----- ----- -0.545 -1.366 0.199 RESID 134 (D): 4.888 ----- ----- 2.656 2.259 0.513 RESID 135 (G): 0.571 ----- ----- 1.268 ----- 0.714 RESID 136 (K): -1.115 ----- ----- ----- ----- -0.279 RESID 137 (N): -2.417 ----- ----- ----- ----- 0.167 RESID 138 (K): 0.006 0.516 ----- -1.861 0.824 -0.168 RESID 139 (E): 3.059 ----- ----- -2.589 0.664 -0.226 RESID 142 (Y): 0.271 1.122 -2.979 -2.784 1.701 0.033 RESID 143 (K): 4.752 -0.305 ----- 0.005 -0.023 -1.064 RESID 144 (E): -1.923 0.729 ----- 0.360 -0.319 0.321 RESID 145 (S): 0.411 0.161 ----- ----- 1.615 0.179 RESID 146 (F): -0.725 -0.160 -2.058 2.781 1.565 0.484 RESID 147 (N): -0.297 -0.059 ----- -0.922 -0.685 0.067 RESID 148 (E): -0.666 0.005 ----- -0.197 0.020 -0.096 RESID 149 (V): 0.070 -0.150 ----- -0.300 -0.766 0.077 RESID 150 (V): 2.830 -0.500 -0.611 1.881 -0.597 -0.129 RESID 151 (K): -1.376 -0.059 ----- 0.842 0.656 -0.263 RESID 152 (E): -0.073 0.041 ----- 0.364 0.133 -0.400 RESID 153 (V): 0.514 -0.392 ----- 1.137 -0.382 0.646 RESID 154 (Q): -1.390 -0.097 ----- 1.353 -0.540 1.084 RESID 155 (A): -2.040 0.007 ----- 1.972 -1.410 -0.512 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 107 Average Difference: 0.428 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 112 Average Difference: -0.033 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 51 Average Difference: 0.261 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.581 ppm Count: 107 Average Difference: -0.127 +/- 1.583 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 101 Average Difference: -0.145 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 107 Average Difference: 0.056 +/- 0.525 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.490 1.545 RESID 37 (K): HA 4.064 4.064 4.310 -0.246 RESID 37 (K): H 7.786 7.786 8.316 -0.530 RESID 38 (K): HA 4.026 4.026 4.269 -0.243 RESID 38 (K): C 179.176 179.176 178.316 0.860 RESID 38 (K): CA 59.781 59.781 58.153 1.628 RESID 38 (K): CB 32.626 32.626 32.367 0.259 RESID 39 (L): N 122.003 122.003 120.026 1.977 RESID 39 (L): HA 4.159 4.159 3.925 0.234 RESID 39 (L): C 178.232 178.232 177.514 0.718 RESID 39 (L): CA 57.470 57.470 58.537 -1.067 RESID 39 (L): CB 40.343 40.343 41.804 -1.462 RESID 39 (L): H 7.877 7.877 8.262 -0.385 RESID 40 (N): N 118.692 118.692 116.963 1.729 RESID 40 (N): HA 3.997 3.997 4.359 -0.362 RESID 40 (N): C 176.054 176.054 177.483 -1.429 RESID 40 (N): CA 57.622 57.622 56.093 1.529 RESID 40 (N): CB 40.113 40.113 37.570 2.543 RESID 40 (N): H 9.313 9.313 7.923 1.390 RESID 41 (K): N 115.497 115.497 121.531 -6.034 RESID 41 (K): HA 3.928 3.928 3.979 -0.051 RESID 41 (K): C 179.133 179.133 179.138 -0.005 RESID 41 (K): CA 59.909 59.909 59.098 0.811 RESID 41 (K): CB 32.256 32.256 31.941 0.315 RESID 41 (K): H 7.230 7.230 7.470 -0.240 RESID 42 (K): N 118.961 118.961 119.928 -0.967 RESID 42 (K): HA 4.040 4.040 4.050 -0.010 RESID 42 (K): C 180.272 180.272 179.119 1.153 RESID 42 (K): CA 59.988 59.988 59.282 0.706 RESID 42 (K): CB 33.462 33.462 32.087 1.375 RESID 42 (K): H 7.367 7.367 8.323 -0.956 RESID 43 (V): N 122.400 122.400 119.206 3.194 RESID 43 (V): HA 3.303 3.303 3.902 -0.599 RESID 43 (V): CA 67.430 67.430 66.796 0.634 RESID 43 (V): CB 31.374 31.374 31.286 0.088 RESID 43 (V): H 9.215 9.215 8.343 0.872 RESID 44 (L): N 119.626 119.626 121.653 -2.027 RESID 44 (L): HA 3.833 3.833 4.137 -0.304 RESID 44 (L): CA 58.453 58.453 57.849 0.604 RESID 44 (L): CB 41.171 41.171 41.587 -0.416 RESID 44 (L): H 8.471 8.471 8.392 0.079 RESID 45 (K): N 119.761 119.761 118.810 0.951 RESID 45 (K): HA 4.026 4.026 4.010 0.016 RESID 45 (K): CA 59.919 59.919 60.117 -0.199 RESID 45 (K): CB 32.430 32.430 32.179 0.251 RESID 45 (K): H 7.883 7.883 8.177 -0.294 RESID 46 (T): N 116.469 116.469 117.732 -1.263 RESID 46 (T): HA 4.339 4.339 3.874 0.465 RESID 46 (T): C 175.987 175.987 176.536 -0.549 RESID 46 (T): CB 68.013 68.013 68.489 -0.476 RESID 46 (T): H 7.805 7.805 8.142 -0.337 RESID 47 (V): N 121.907 121.907 121.147 0.760 RESID 47 (V): HA 3.232 3.232 3.997 -0.765 RESID 47 (V): CA 67.331 67.331 66.207 1.124 RESID 47 (V): CB 31.438 31.438 31.921 -0.483 RESID 47 (V): H 8.782 8.782 8.345 0.437 RESID 48 (K): N 122.393 122.393 119.100 3.293 RESID 48 (K): HA 4.258 4.258 4.016 0.242 RESID 48 (K): C 179.808 179.808 178.919 0.889 RESID 48 (K): CA 59.999 59.999 59.390 0.609 RESID 48 (K): CB 32.553 32.553 32.172 0.381 RESID 48 (K): H 8.171 8.171 7.907 0.264 RESID 49 (K): N 118.852 118.852 118.054 0.798 RESID 49 (K): HA 3.973 3.973 4.151 -0.178 RESID 49 (K): CA 59.811 59.811 58.614 1.197 RESID 49 (K): CB 33.389 33.389 32.512 0.877 RESID 49 (K): H 7.941 7.941 7.877 0.064 RESID 50 (A): N 122.047 122.047 122.866 -0.819 RESID 50 (A): HA 3.496 3.496 3.934 -0.438 RESID 50 (A): CA 54.709 54.709 54.499 0.210 RESID 50 (A): CB 18.917 18.917 17.885 1.032 RESID 50 (A): H 8.544 8.544 8.215 0.329 RESID 51 (S): N 116.561 116.561 113.801 2.760 RESID 51 (S): HA 4.730 4.730 4.084 0.646 RESID 51 (S): C 178.560 178.560 177.073 1.487 RESID 51 (S): CA 61.680 61.680 61.476 0.204 RESID 51 (S): CB 62.551 62.551 62.981 -0.430 RESID 51 (S): H 8.551 8.551 8.131 0.420 RESID 52 (K): N 124.890 124.890 120.768 4.122 RESID 52 (K): HA 4.072 4.072 4.111 -0.039 RESID 52 (K): C 177.377 177.377 177.447 -0.070 RESID 52 (K): CA 58.931 58.931 58.375 0.556 RESID 52 (K): CB 31.961 31.961 32.217 -0.256 RESID 52 (K): H 7.578 7.578 7.730 -0.152 RESID 53 (A): N 118.628 118.628 118.904 -0.276 RESID 53 (A): HA 4.285 4.285 4.311 -0.026 RESID 53 (A): C 175.061 175.061 176.698 -1.637 RESID 53 (A): CA 51.822 51.822 51.491 0.331 RESID 53 (A): CB 19.390 19.390 19.145 0.245 RESID 53 (A): H 7.112 7.112 7.488 -0.376 RESID 54 (K): N 111.984 111.984 115.425 -3.441 RESID 54 (K): HA 4.026 4.026 4.016 0.010 RESID 54 (K): CA 57.222 57.222 57.107 0.115 RESID 54 (K): CB 28.387 28.387 30.300 -1.913 RESID 54 (K): H 7.653 7.653 7.693 -0.040 RESID 55 (N): N 116.088 116.088 115.334 0.754 RESID 55 (N): HA 5.102 5.102 4.880 0.222 RESID 55 (N): C 172.975 172.975 174.213 -1.238 RESID 55 (N): CA 51.215 51.215 52.609 -1.394 RESID 55 (N): CB 40.316 40.316 39.151 1.165 RESID 55 (N): H 8.118 8.118 7.736 0.382 RESID 56 (V): N 114.959 114.959 118.496 -3.537 RESID 56 (V): HA 4.938 4.938 4.280 0.658 RESID 56 (V): C 175.409 175.409 173.661 1.748 RESID 56 (V): CA 60.901 60.901 60.572 0.329 RESID 56 (V): CB 35.368 35.368 35.011 0.357 RESID 56 (V): H 7.628 7.628 7.429 0.199 RESID 57 (K): N 126.485 126.485 125.034 1.451 RESID 57 (K): HA 4.712 4.712 4.682 0.030 RESID 57 (K): C 175.394 175.394 174.081 1.313 RESID 57 (K): CA 54.485 54.485 54.394 0.091 RESID 57 (K): CB 33.669 33.669 37.090 -3.421 RESID 57 (K): H 8.987 8.987 8.593 0.394 RESID 58 (R): N 122.011 122.011 120.487 1.524 RESID 58 (R): HA 4.837 4.837 5.006 -0.169 RESID 58 (R): C 175.930 175.930 176.311 -0.381 RESID 58 (R): CA 55.872 55.872 54.590 1.282 RESID 58 (R): CB 33.513 33.513 31.914 1.599 RESID 58 (R): H 9.024 9.024 8.535 0.489 RESID 59 (G): N 111.007 111.007 110.655 0.352 RESID 59 (G): CA 44.790 44.790 44.575 0.215 RESID 59 (G): H 8.315 8.315 8.861 -0.546 RESID 60 (V): N 119.423 119.423 120.847 -1.424 RESID 60 (V): HA 3.156 3.156 3.627 -0.471 RESID 60 (V): C 176.562 176.562 176.821 -0.259 RESID 60 (V): CA 68.037 68.037 64.985 3.052 RESID 60 (V): CB 32.050 32.050 31.927 0.123 RESID 60 (V): H 8.152 8.152 8.518 -0.366 RESID 61 (K): N 117.316 117.316 119.579 -2.263 RESID 61 (K): HA 3.919 3.919 4.058 -0.139 RESID 61 (K): C 180.130 180.130 178.105 2.025 RESID 61 (K): CA 60.157 60.157 59.902 0.255 RESID 61 (K): CB 32.041 32.041 32.196 -0.155 RESID 61 (K): H 8.156 8.156 8.384 -0.228 RESID 62 (E): N 117.535 117.535 118.772 -1.237 RESID 62 (E): HA 3.961 3.961 4.129 -0.168 RESID 62 (E): CA 58.787 58.787 59.265 -0.478 RESID 62 (E): CB 29.843 29.843 28.749 1.094 RESID 62 (E): H 8.531 8.531 8.295 0.236 RESID 63 (V): N 120.589 120.589 117.713 2.876 RESID 63 (V): HA 3.498 3.498 3.157 0.341 RESID 63 (V): CA 68.099 68.099 65.291 2.808 RESID 63 (V): CB 31.376 31.376 30.674 0.702 RESID 63 (V): H 8.255 8.255 7.650 0.605 RESID 64 (V): N 118.570 118.570 120.649 -2.079 RESID 64 (V): HA 3.359 3.359 3.651 -0.292 RESID 64 (V): C 177.549 177.549 178.035 -0.486 RESID 64 (V): CA 67.456 67.456 66.618 0.838 RESID 64 (V): CB 31.233 31.233 30.678 0.555 RESID 64 (V): H 8.535 8.535 7.842 0.693 RESID 65 (K): N 117.926 117.926 120.543 -2.617 RESID 65 (K): HA 3.875 3.875 3.935 -0.060 RESID 65 (K): CA 59.811 59.811 59.853 -0.042 RESID 65 (K): CB 32.715 32.715 32.383 0.332 RESID 65 (K): H 7.538 7.538 8.008 -0.470 RESID 66 (A): N 120.475 120.475 121.480 -1.005 RESID 66 (A): HA 4.071 4.071 4.131 -0.060 RESID 66 (A): C 179.596 179.596 179.502 0.094 RESID 66 (A): CA 55.051 55.051 54.869 0.182 RESID 66 (A): CB 18.901 18.901 17.889 1.012 RESID 66 (A): H 7.496 7.496 7.888 -0.392 RESID 67 (L): N 119.357 119.357 119.690 -0.333 RESID 67 (L): HA 3.854 3.854 4.173 -0.319 RESID 67 (L): CA 57.859 57.859 57.757 0.102 RESID 67 (L): CB 42.442 42.442 42.002 0.440 RESID 67 (L): H 8.376 8.376 7.819 0.557 RESID 68 (R): N 116.045 116.045 117.605 -1.560 RESID 68 (R): HA 3.802 3.802 4.119 -0.317 RESID 68 (R): CA 59.306 59.306 58.132 1.174 RESID 68 (R): CB 29.759 29.759 30.530 -0.771 RESID 68 (R): H 8.091 8.091 7.984 0.107 RESID 69 (K): N 117.845 117.845 117.068 0.777 RESID 69 (K): HA 4.255 4.255 4.205 0.050 RESID 69 (K): C 176.831 176.831 177.880 -1.049 RESID 69 (K): CA 56.548 56.548 57.622 -1.074 RESID 69 (K): CB 32.710 32.710 33.306 -0.596 RESID 69 (K): H 7.616 7.616 7.906 -0.290 RESID 70 (G): N 106.783 106.783 106.007 0.776 RESID 70 (G): CA 45.537 45.537 45.340 0.196 RESID 70 (G): H 7.739 7.739 8.550 -0.811 RESID 71 (E): N 119.424 119.424 120.634 -1.210 RESID 71 (E): HA 4.226 4.226 4.277 -0.051 RESID 71 (E): C 175.400 175.400 176.999 -1.599 RESID 71 (E): CA 57.414 57.414 56.437 0.977 RESID 71 (E): CB 29.442 29.442 29.198 0.243 RESID 71 (E): H 7.698 7.698 8.808 -1.110 RESID 72 (K): N 118.290 118.290 120.319 -2.029 RESID 72 (K): HA 4.903 4.903 4.239 0.664 RESID 72 (K): C 175.809 175.809 176.635 -0.826 RESID 72 (K): CA 53.791 53.791 56.949 -3.158 RESID 72 (K): CB 34.781 34.781 32.010 2.771 RESID 72 (K): H 8.223 8.223 7.341 0.882 RESID 73 (G): N 104.682 104.682 109.526 -4.844 RESID 73 (G): C 171.884 171.884 173.668 -1.784 RESID 73 (G): CA 46.360 46.360 45.092 1.268 RESID 73 (G): H 7.217 7.217 8.363 -1.146 RESID 74 (L): N 125.372 125.372 121.376 3.996 RESID 74 (L): HA 4.994 4.994 4.735 0.259 RESID 74 (L): C 174.380 174.380 175.906 -1.526 RESID 74 (L): CA 54.363 54.363 53.403 0.960 RESID 74 (L): CB 47.028 47.028 44.766 2.262 RESID 74 (L): H 8.945 8.945 8.049 0.896 RESID 75 (V): N 130.967 130.967 123.249 7.718 RESID 75 (V): HA 4.644 4.644 4.325 0.319 RESID 75 (V): C 173.667 173.667 175.054 -1.387 RESID 75 (V): CA 62.273 62.273 61.946 0.327 RESID 75 (V): CB 32.591 32.591 32.579 0.012 RESID 75 (V): H 8.551 8.551 8.562 -0.011 RESID 76 (V): N 127.493 127.493 127.355 0.138 RESID 76 (V): HA 4.660 4.660 4.359 0.301 RESID 76 (V): C 173.669 173.669 174.641 -0.972 RESID 76 (V): CA 60.899 60.899 61.146 -0.247 RESID 76 (V): CB 33.346 33.346 33.139 0.207 RESID 76 (V): H 8.804 8.804 9.157 -0.353 RESID 77 (I): N 125.646 125.646 126.586 -0.940 RESID 77 (I): HA 4.444 4.444 4.412 0.032 RESID 77 (I): C 174.817 174.817 174.263 0.554 RESID 77 (I): CA 59.700 59.700 58.204 1.496 RESID 77 (I): CB 39.977 39.977 39.595 0.382 RESID 77 (I): H 8.613 8.613 8.486 0.127 RESID 78 (A): N 128.691 128.691 128.834 -0.143 RESID 78 (A): HA 4.459 4.459 5.170 -0.711 RESID 78 (A): C 177.584 177.584 178.342 -0.758 RESID 78 (A): CA 52.372 52.372 49.912 2.460 RESID 78 (A): CB 19.504 19.504 19.646 -0.142 RESID 78 (A): H 8.565 8.565 8.040 0.525 RESID 79 (G): N 103.957 103.957 109.882 -5.925 RESID 79 (G): C 173.252 173.252 174.240 -0.988 RESID 79 (G): CA 45.764 45.764 46.413 -0.649 RESID 79 (G): H 9.083 9.083 8.913 0.170 RESID 80 (D): N 118.632 118.632 119.559 -0.927 RESID 80 (D): HA 4.918 4.918 4.705 0.213 RESID 80 (D): CA 52.689 52.689 53.225 -0.536 RESID 80 (D): CB 39.118 39.118 40.736 -1.618 RESID 80 (D): H 8.695 8.695 7.912 0.783 RESID 81 (I): N 117.935 117.935 117.693 0.242 RESID 81 (I): HA 4.179 4.179 3.878 0.301 RESID 81 (I): C 172.890 172.890 173.709 -0.819 RESID 81 (I): CA 59.242 59.242 59.156 0.086 RESID 81 (I): CB 39.253 39.253 41.359 -2.106 RESID 81 (I): H 6.730 6.730 7.061 -0.331 RESID 82 (W): N 123.585 123.585 125.078 -1.493 RESID 82 (W): HA 4.587 4.587 5.246 -0.659 RESID 82 (W): CA 55.386 55.386 53.944 1.442 RESID 82 (W): CB 32.147 32.147 29.075 3.072 RESID 82 (W): H 7.804 7.804 7.762 0.042 RESID 83 (P): HA 4.248 4.248 4.597 -0.349 RESID 83 (P): CA 62.712 62.712 62.379 0.333 RESID 83 (P): CB 34.011 34.011 32.573 1.438 RESID 84 (A): N 121.827 121.827 120.340 1.487 RESID 84 (A): HA 3.969 3.969 4.280 -0.311 RESID 84 (A): CA 54.183 54.183 52.597 1.585 RESID 84 (A): CB 19.404 19.404 18.601 0.803 RESID 84 (A): H 8.198 8.198 8.526 -0.328 RESID 85 (D): N 114.049 114.049 119.717 -5.668 RESID 85 (D): HA 4.301 4.301 4.372 -0.071 RESID 85 (D): C 177.428 177.428 177.972 -0.544 RESID 85 (D): CA 55.777 55.777 56.724 -0.947 RESID 85 (D): CB 40.060 40.060 40.631 -0.571 RESID 85 (D): H 8.008 8.008 8.753 -0.745 RESID 86 (V): N 116.790 116.790 116.707 0.083 RESID 86 (V): HA 3.841 3.841 3.676 0.165 RESID 86 (V): C 176.231 176.231 177.244 -1.013 RESID 86 (V): CA 65.332 65.332 65.007 0.325 RESID 86 (V): CB 32.123 32.123 30.663 1.460 RESID 86 (V): H 7.542 7.542 7.459 0.083 RESID 87 (I): N 107.529 107.529 120.661 -13.132 RESID 87 (I): HA 4.638 4.638 3.654 0.984 RESID 87 (I): C 178.026 178.026 177.762 0.264 RESID 87 (I): CA 59.806 59.806 64.378 -4.572 RESID 87 (I): CB 40.742 40.742 37.502 3.240 RESID 87 (I): H 7.310 7.310 8.526 -1.216 RESID 88 (S): N 116.004 116.004 114.360 1.644 RESID 88 (S): HA 4.566 4.566 4.366 0.200 RESID 88 (S): CA 61.760 61.760 60.828 0.932 RESID 88 (S): CB 62.391 62.391 63.855 -1.464 RESID 88 (S): H 7.827 7.827 8.142 -0.315 RESID 89 (H): HA 4.572 4.572 4.399 0.173 RESID 89 (H): CA 56.789 56.789 59.333 -2.544 RESID 89 (H): CB 30.527 30.527 30.209 0.318 RESID 90 (I): N 120.579 120.579 121.075 -0.496 RESID 90 (I): HA 3.512 3.512 3.870 -0.358 RESID 90 (I): CA 65.424 65.424 65.253 0.171 RESID 90 (I): CB 34.176 34.176 34.887 -0.711 RESID 90 (I): H 7.764 7.764 8.172 -0.408 RESID 91 (P): HA 2.942 2.942 4.419 -1.477 RESID 91 (P): C 177.032 177.032 179.091 -2.059 RESID 91 (P): CA 66.842 66.842 65.735 1.107 RESID 91 (P): CB 31.206 31.206 31.536 -0.330 RESID 92 (V): N 114.379 114.379 119.479 -5.100 RESID 92 (V): HA 3.574 3.574 3.786 -0.212 RESID 92 (V): CA 65.900 65.900 66.304 -0.404 RESID 92 (V): CB 31.600 31.600 32.018 -0.418 RESID 92 (V): H 6.497 6.497 7.637 -1.140 RESID 93 (L): N 120.522 120.522 119.461 1.061 RESID 93 (L): HA 4.227 4.227 4.112 0.115 RESID 93 (L): C 180.251 180.251 178.167 2.084 RESID 93 (L): CA 57.838 57.838 58.070 -0.232 RESID 93 (L): CB 43.172 43.172 41.369 1.803 RESID 93 (L): H 7.460 7.460 7.588 -0.128 RESID 94 (C): N 117.195 117.195 118.155 -0.960 RESID 94 (C): HA 3.867 3.867 4.352 -0.485 RESID 94 (C): C 176.362 176.362 176.638 -0.276 RESID 94 (C): CA 65.379 65.379 62.447 2.932 RESID 94 (C): CB 26.344 26.344 27.532 -1.188 RESID 94 (C): H 8.335 8.335 8.052 0.283 RESID 95 (E): N 120.777 120.777 119.295 1.482 RESID 95 (E): HA 4.209 4.209 4.147 0.062 RESID 95 (E): CA 59.760 59.760 58.713 1.047 RESID 95 (E): CB 29.201 29.201 29.802 -0.601 RESID 95 (E): H 8.235 8.235 8.214 0.021 RESID 96 (D): N 120.910 120.910 118.249 2.661 RESID 96 (D): HA 4.292 4.292 4.604 -0.312 RESID 96 (D): C 177.890 177.890 177.268 0.622 RESID 96 (D): CA 57.235 57.235 56.176 1.059 RESID 96 (D): CB 40.580 40.580 41.218 -0.638 RESID 96 (D): H 8.509 8.509 7.784 0.725 RESID 97 (H): N 115.923 115.923 117.345 -1.422 RESID 97 (H): HA 4.495 4.495 4.872 -0.377 RESID 97 (H): C 173.548 173.548 174.444 -0.896 RESID 97 (H): CA 57.290 57.290 55.270 2.020 RESID 97 (H): CB 29.997 29.997 32.074 -2.077 RESID 97 (H): H 7.635 7.635 7.860 -0.225 RESID 98 (S): N 114.634 114.634 113.216 1.418 RESID 98 (S): HA 4.489 4.489 4.104 0.385 RESID 98 (S): C 173.949 173.949 172.388 1.561 RESID 98 (S): CA 58.842 58.842 58.643 0.199 RESID 98 (S): CB 61.396 61.396 62.466 -1.070 RESID 98 (S): H 7.888 7.888 7.926 -0.038 RESID 99 (V): N 123.090 123.090 123.533 -0.443 RESID 99 (V): HA 4.721 4.721 4.214 0.507 RESID 99 (V): CA 58.978 58.978 58.525 0.453 RESID 99 (V): CB 35.228 35.228 35.114 0.114 RESID 99 (V): H 8.590 8.590 7.802 0.788 RESID 100 (P): HA 4.263 4.263 4.026 0.237 RESID 100 (P): C 173.191 173.191 175.382 -2.191 RESID 100 (P): CA 63.427 63.427 62.509 0.918 RESID 100 (P): CB 31.863 31.863 31.928 -0.065 RESID 101 (Y): N 114.702 114.702 119.742 -5.040 RESID 101 (Y): HA 5.925 5.925 5.598 0.327 RESID 101 (Y): CA 53.501 53.501 55.184 -1.683 RESID 101 (Y): CB 41.793 41.793 41.623 0.170 RESID 101 (Y): H 6.243 6.243 7.555 -1.312 RESID 102 (I): N 111.885 111.885 117.983 -6.098 RESID 102 (I): HA 4.502 4.502 4.448 0.054 RESID 102 (I): C 172.358 172.358 174.242 -1.884 RESID 102 (I): CA 55.442 55.442 60.314 -4.872 RESID 102 (I): CB 43.124 43.124 42.483 0.641 RESID 102 (I): H 7.986 7.986 8.406 -0.420 RESID 103 (F): N 122.274 122.274 128.511 -6.237 RESID 103 (F): HA 5.087 5.087 4.788 0.299 RESID 103 (F): C 176.173 176.173 174.944 1.229 RESID 103 (F): CA 56.103 56.103 57.591 -1.488 RESID 103 (F): CB 39.891 39.891 39.567 0.324 RESID 103 (F): H 8.108 8.108 8.717 -0.609 RESID 104 (I): N 114.613 114.613 121.358 -6.745 RESID 104 (I): HA 4.927 4.927 4.894 0.033 RESID 104 (I): CA 57.831 57.831 57.777 0.054 RESID 104 (I): CB 38.302 38.302 39.941 -1.639 RESID 104 (I): H 8.843 8.843 8.328 0.515 RESID 105 (P): HA 4.093 4.093 4.530 -0.437 RESID 105 (P): CA 66.439 66.439 63.293 3.146 RESID 105 (P): CB 32.879 32.879 32.436 0.443 RESID 106 (S): N 106.896 106.896 112.037 -5.141 RESID 106 (S): HA 5.227 5.227 4.447 0.780 RESID 106 (S): CA 55.373 55.373 59.990 -4.617 RESID 106 (S): CB 64.696 64.696 64.021 0.675 RESID 106 (S): H 7.548 7.548 8.494 -0.946 RESID 107 (K): N 119.881 119.881 123.650 -3.769 RESID 107 (K): HA 4.191 4.191 3.835 0.356 RESID 107 (K): CA 58.623 58.623 60.623 -2.000 RESID 107 (K): CB 30.957 30.957 32.027 -1.070 RESID 107 (K): H 8.328 8.328 8.647 -0.319 RESID 108 (Q): N 123.720 123.720 116.589 7.131 RESID 108 (Q): HA 4.013 4.013 4.199 -0.186 RESID 108 (Q): CA 58.621 58.621 58.461 0.160 RESID 108 (Q): CB 28.331 28.331 28.504 -0.173 RESID 108 (Q): H 8.543 8.543 8.440 0.103 RESID 109 (D): N 121.068 121.068 120.443 0.625 RESID 109 (D): HA 4.353 4.353 4.363 -0.010 RESID 109 (D): CA 56.941 56.941 57.581 -0.640 RESID 109 (D): CB 40.403 40.403 40.519 -0.116 RESID 109 (D): H 7.998 7.998 8.616 -0.618 RESID 110 (L): N 120.670 120.670 120.493 0.177 RESID 110 (L): HA 3.967 3.967 4.195 -0.228 RESID 110 (L): C 178.753 178.753 179.456 -0.703 RESID 110 (L): CA 57.080 57.080 57.033 0.047 RESID 110 (L): CB 41.235 41.235 41.754 -0.519 RESID 110 (L): H 7.999 7.999 7.679 0.320 RESID 111 (G): N 105.512 105.512 107.113 -1.601 RESID 111 (G): C 175.517 175.517 174.599 0.918 RESID 111 (G): CA 46.745 46.745 47.192 -0.447 RESID 111 (G): H 8.012 8.012 8.259 -0.247 RESID 112 (A): N 122.891 122.891 123.018 -0.127 RESID 112 (A): HA 4.180 4.180 4.341 -0.161 RESID 112 (A): CA 53.652 53.652 53.917 -0.265 RESID 112 (A): CB 18.482 18.482 18.644 -0.162 RESID 112 (A): H 7.785 7.785 7.879 -0.094 RESID 113 (A): N 121.205 121.205 119.546 1.659 RESID 113 (A): HA 4.213 4.213 4.092 0.121 RESID 113 (A): CA 53.503 53.503 54.198 -0.695 RESID 113 (A): CB 18.897 18.897 18.857 0.040 RESID 113 (A): H 7.787 7.787 7.967 -0.180 RESID 114 (G): N 104.082 104.082 104.791 -0.709 RESID 114 (G): CA 44.764 44.764 44.824 -0.060 RESID 114 (G): H 7.756 7.756 7.863 -0.107 RESID 115 (A): HA 4.061 4.061 4.473 -0.412 RESID 115 (A): CA 53.192 53.192 52.071 1.121 RESID 115 (A): CB 19.493 19.493 19.383 0.110 RESID 116 (T): N 116.258 116.258 113.391 2.867 RESID 116 (T): CA 57.223 57.223 62.359 -5.136 RESID 116 (T): CB 64.784 64.784 67.362 -2.578 RESID 116 (T): H 8.121 8.121 8.360 -0.239 RESID 118 (R): N 122.269 122.269 121.711 0.558 RESID 118 (R): H 8.128 8.128 8.321 -0.193 RESID 120 (T): N 120.171 120.171 116.671 3.500 RESID 120 (T): C 172.729 172.729 174.036 -1.307 RESID 120 (T): H 8.127 8.127 7.977 0.150 RESID 121 (S): N 115.808 115.808 114.506 1.302 RESID 121 (S): HA 4.280 4.280 4.472 -0.192 RESID 121 (S): CA 59.573 59.573 58.939 0.634 RESID 121 (S): CB 64.384 64.384 63.984 0.400 RESID 121 (S): H 7.045 7.045 8.086 -1.041 RESID 122 (V): N 115.790 115.790 119.898 -4.108 RESID 122 (V): HA 5.203 5.203 4.578 0.625 RESID 122 (V): CA 59.412 59.412 60.256 -0.844 RESID 122 (V): CB 32.729 32.729 31.469 1.260 RESID 122 (V): H 7.082 7.082 7.796 -0.714 RESID 123 (V): N 119.313 119.313 128.299 -8.986 RESID 123 (V): HA 5.097 5.097 5.393 -0.296 RESID 123 (V): C 172.990 172.990 173.535 -0.545 RESID 123 (V): CA 58.925 58.925 59.075 -0.150 RESID 123 (V): CB 35.929 35.929 35.787 0.142 RESID 123 (V): H 8.948 8.948 8.254 0.694 RESID 124 (F): N 122.616 122.616 127.118 -4.502 RESID 124 (F): HA 5.641 5.641 5.478 0.163 RESID 124 (F): C 174.686 174.686 172.864 1.822 RESID 124 (F): CA 52.579 52.579 54.689 -2.110 RESID 124 (F): CB 42.392 42.392 42.867 -0.475 RESID 124 (F): H 9.065 9.065 9.154 -0.089 RESID 125 (I): N 127.599 127.599 121.203 6.396 RESID 125 (I): HA 4.268 4.268 4.112 0.156 RESID 125 (I): C 173.652 173.652 174.905 -1.253 RESID 125 (I): CA 61.605 61.605 59.492 2.113 RESID 125 (I): CB 39.533 39.533 39.575 -0.042 RESID 125 (I): H 9.498 9.498 9.017 0.481 RESID 126 (V): N 126.693 126.693 123.881 2.812 RESID 126 (V): HA 4.595 4.595 4.708 -0.113 RESID 126 (V): CA 58.380 58.380 58.176 0.204 RESID 126 (V): CB 32.597 32.597 32.421 0.176 RESID 126 (V): H 8.169 8.169 8.817 -0.648 RESID 127 (P): HA 4.044 4.044 4.470 -0.426 RESID 127 (P): CA 63.380 63.380 62.930 0.450 RESID 127 (P): CB 31.735 31.735 29.860 1.875 RESID 128 (G): N 108.589 108.589 110.968 -2.379 RESID 128 (G): CA 45.443 45.443 45.850 -0.407 RESID 128 (G): H 8.022 8.022 8.945 -0.923 RESID 129 (S): N 113.115 113.115 112.828 0.287 RESID 129 (S): H 7.992 7.992 8.081 -0.089 RESID 130 (N): N 120.738 120.738 119.911 0.827 RESID 130 (N): C 178.419 178.419 176.720 1.699 RESID 130 (N): CA 57.337 57.337 56.304 1.033 RESID 130 (N): CB 41.958 41.958 38.501 3.458 RESID 130 (N): H 8.313 8.313 8.724 -0.411 RESID 131 (K): N 119.159 119.159 119.025 0.134 RESID 131 (K): HA 4.021 4.021 4.322 -0.301 RESID 131 (K): CA 58.749 58.749 58.157 0.592 RESID 131 (K): CB 29.565 29.565 32.250 -2.685 RESID 131 (K): H 7.881 7.881 8.179 -0.298 RESID 132 (K): N 117.399 117.399 120.650 -3.251 RESID 132 (K): CA 58.413 58.413 58.107 0.306 RESID 132 (K): CB 30.694 30.694 31.563 -0.869 RESID 132 (K): H 7.765 7.765 8.537 -0.772 RESID 133 (K): N 119.160 119.160 116.923 2.237 RESID 133 (K): CA 58.266 58.266 58.820 -0.554 RESID 133 (K): CB 30.981 30.981 31.857 -0.876 RESID 133 (K): H 8.070 8.070 7.587 0.483 RESID 134 (D): N 120.602 120.602 121.170 -0.568 RESID 134 (D): CA 55.586 55.586 52.634 2.952 RESID 134 (D): CB 41.898 41.898 40.871 1.027 RESID 134 (D): H 8.255 8.255 7.705 0.550 RESID 135 (G): N 108.785 108.785 107.308 1.477 RESID 135 (G): CA 45.536 45.536 44.646 0.890 RESID 135 (G): H 8.451 8.451 7.826 0.625 RESID 136 (K): N 120.171 120.171 120.307 -0.136 RESID 136 (K): H 8.127 8.127 8.306 -0.179 RESID 137 (N): N 118.588 118.588 121.124 -2.536 RESID 137 (N): H 8.481 8.481 8.325 0.156 RESID 138 (K): N 121.739 121.739 120.299 1.440 RESID 138 (K): HA 4.241 4.241 4.467 -0.226 RESID 138 (K): CA 56.760 56.760 56.888 -0.128 RESID 138 (K): CB 32.691 32.691 32.114 0.577 RESID 138 (K): H 8.318 8.318 8.575 -0.257 RESID 139 (E): N 120.980 120.980 120.242 0.738 RESID 139 (E): CA 57.235 57.235 59.824 -2.589 RESID 139 (E): CB 29.893 29.893 29.247 0.646 RESID 139 (E): H 8.478 8.478 8.568 -0.090 RESID 142 (Y): N 119.214 119.214 121.170 -1.956 RESID 142 (Y): HA 5.023 5.023 3.785 1.238 RESID 142 (Y): C 175.419 175.419 177.040 -1.621 RESID 142 (Y): CA 57.200 57.200 61.521 -4.321 RESID 142 (Y): CB 39.165 39.165 38.199 0.966 RESID 142 (Y): H 7.992 7.992 8.339 -0.347 RESID 143 (K): N 123.500 123.500 119.186 4.314 RESID 143 (K): HA 3.628 3.628 3.592 0.036 RESID 143 (K): CA 59.619 59.619 59.317 0.302 RESID 143 (K): CB 31.869 31.869 32.154 -0.285 RESID 143 (K): H 7.377 7.377 8.157 -0.780 RESID 144 (E): N 118.669 118.669 119.908 -1.239 RESID 144 (E): HA 4.735 4.735 3.968 0.767 RESID 144 (E): CA 59.865 59.865 59.898 -0.033 RESID 144 (E): CB 29.004 29.004 29.508 -0.504 RESID 144 (E): H 8.583 8.583 8.135 0.448 RESID 145 (S): N 116.081 116.081 116.167 -0.086 RESID 145 (S): HA 4.448 4.448 4.228 0.220 RESID 145 (S): CB 64.178 64.178 63.164 1.014 RESID 145 (S): H 8.117 8.117 7.952 0.165 RESID 146 (F): N 122.134 122.134 121.934 0.200 RESID 146 (F): HA 4.022 4.022 4.102 -0.080 RESID 146 (F): C 175.751 175.751 177.463 -1.712 RESID 146 (F): CA 62.159 62.159 59.570 2.589 RESID 146 (F): CB 39.533 39.533 37.882 1.651 RESID 146 (F): H 8.553 8.553 8.055 0.498 RESID 147 (N): N 117.856 117.856 117.034 0.822 RESID 147 (N): HA 4.269 4.269 4.383 -0.114 RESID 147 (N): CA 55.881 55.881 56.339 -0.458 RESID 147 (N): CB 37.663 37.663 37.870 -0.207 RESID 147 (N): H 8.809 8.809 8.652 0.157 RESID 148 (E): N 119.708 119.708 120.024 -0.316 RESID 148 (E): HA 4.021 4.021 4.046 -0.025 RESID 148 (E): CA 59.385 59.385 59.366 0.019 RESID 148 (E): CB 29.784 29.784 29.582 0.202 RESID 148 (E): H 7.778 7.778 7.868 -0.090 RESID 149 (V): N 119.680 119.680 119.896 -0.216 RESID 149 (V): HA 3.556 3.556 3.639 -0.083 RESID 149 (V): CA 66.625 66.625 67.421 -0.796 RESID 149 (V): CB 31.368 31.368 31.888 -0.520 RESID 149 (V): H 8.023 8.023 8.196 -0.173 RESID 150 (V): N 119.684 119.684 116.655 3.029 RESID 150 (V): HA 3.163 3.163 3.721 -0.558 RESID 150 (V): C 177.270 177.270 177.922 -0.652 RESID 150 (V): CA 67.984 67.984 65.949 2.035 RESID 150 (V): CB 30.848 30.848 31.083 -0.235 RESID 150 (V): H 8.480 8.480 8.575 -0.095 RESID 151 (K): N 118.648 118.648 120.291 -1.643 RESID 151 (K): HA 4.027 4.027 4.003 0.024 RESID 151 (K): CA 59.691 59.691 58.997 0.694 RESID 151 (K): CB 32.346 32.346 31.644 0.702 RESID 151 (K): H 7.584 7.584 8.035 -0.451 RESID 152 (E): N 120.177 120.177 119.709 0.468 RESID 152 (E): HA 4.046 4.046 4.037 0.009 RESID 152 (E): CA 59.932 59.932 59.593 0.339 RESID 152 (E): CB 29.663 29.663 29.626 0.037 RESID 152 (E): H 7.528 7.528 7.789 -0.261 RESID 153 (V): N 120.413 120.413 120.347 0.066 RESID 153 (V): HA 3.421 3.421 3.765 -0.344 RESID 153 (V): CA 67.196 67.196 66.091 1.105 RESID 153 (V): CB 31.600 31.600 31.855 -0.255 RESID 153 (V): H 8.665 8.665 7.873 0.792 RESID 154 (Q): N 118.232 118.232 118.279 -0.047 RESID 154 (Q): HA 3.982 3.982 3.912 0.070 RESID 154 (Q): CA 59.651 59.651 58.567 1.084 RESID 154 (Q): CB 28.478 28.478 28.821 -0.343 RESID 154 (Q): H 8.950 8.950 7.908 1.042 RESID 155 (A): N 120.568 120.568 120.738 -0.170 RESID 155 (A): HA 4.223 4.223 4.270 -0.047 RESID 155 (A): CA 55.071 55.071 53.280 1.791 RESID 155 (A): CB 17.952 17.952 19.604 -1.651 RESID 155 (A): H 7.486 7.486 7.788 -0.302 N HA C CA CB H RESID 38 (K): ----- -0.243 0.860 1.628 0.259 ----- RESID 39 (L): 1.977 0.234 0.718 -1.067 -1.462 -0.385 RESID 40 (N): 1.729 -0.362 -1.429 1.529 2.543 1.390 RESID 41 (K): -6.034 -0.051 -0.005 0.811 0.315 -0.240 RESID 42 (K): -0.967 -0.010 1.153 0.706 1.375 -0.956 RESID 43 (V): 3.194 -0.599 ----- 0.634 0.088 0.872 RESID 44 (L): -2.027 -0.304 ----- 0.604 -0.416 0.079 RESID 45 (K): 0.951 0.016 ----- -0.199 0.251 -0.294 RESID 46 (T): -1.263 0.465 -0.549 ----- -0.476 -0.337 RESID 47 (V): 0.760 -0.765 ----- 1.124 -0.483 0.437 RESID 48 (K): 3.293 0.242 0.889 0.609 0.381 0.264 RESID 49 (K): 0.798 -0.178 ----- 1.197 0.877 0.064 RESID 50 (A): -0.819 -0.438 ----- 0.210 1.032 0.329 RESID 51 (S): 2.760 0.646 1.487 0.204 -0.430 0.420 RESID 52 (K): 4.122 -0.039 -0.070 0.556 -0.256 -0.152 RESID 53 (A): -0.276 -0.026 -1.637 0.331 0.245 -0.376 RESID 54 (K): -3.441 0.010 ----- 0.115 -1.913 -0.040 RESID 55 (N): 0.754 0.222 -1.238 -1.394 1.165 0.382 RESID 56 (V): -3.537 0.658 1.748 0.329 0.357 0.199 RESID 57 (K): 1.451 0.030 1.313 0.091 -3.421 0.394 RESID 58 (R): 1.524 -0.169 -0.381 1.282 1.599 0.489 RESID 59 (G): 0.352 ----- ----- 0.215 ----- -0.546 RESID 60 (V): -1.424 -0.471 -0.259 3.052 0.123 -0.366 RESID 61 (K): -2.263 -0.139 2.025 0.255 -0.155 -0.228 RESID 62 (E): -1.237 -0.168 ----- -0.478 1.094 0.236 RESID 63 (V): 2.876 0.341 ----- 2.808 0.702 0.605 RESID 64 (V): -2.079 -0.292 -0.486 0.838 0.555 0.693 RESID 65 (K): -2.617 -0.060 ----- -0.042 0.332 -0.470 RESID 66 (A): -1.005 -0.060 0.094 0.182 1.012 -0.392 RESID 67 (L): -0.333 -0.319 ----- 0.102 0.440 0.557 RESID 68 (R): -1.560 -0.317 ----- 1.174 -0.771 0.107 RESID 69 (K): 0.777 0.050 -1.049 -1.074 -0.596 -0.290 RESID 70 (G): 0.776 ----- ----- 0.196 ----- -0.811 RESID 71 (E): -1.210 -0.051 -1.599 0.977 0.243 -1.110 RESID 72 (K): -2.029 0.664 -0.826 -3.158 2.771 0.882 RESID 73 (G): -4.844 ----- -1.784 1.268 ----- -1.146 RESID 74 (L): 3.996 0.259 -1.526 0.960 2.262 0.896 RESID 75 (V): 7.718 0.319 -1.387 0.327 0.012 -0.011 RESID 76 (V): 0.138 0.301 -0.972 -0.247 0.207 -0.353 RESID 77 (I): -0.940 0.032 0.554 1.496 0.382 0.127 RESID 78 (A): -0.143 -0.711 -0.758 2.460 -0.142 0.525 RESID 79 (G): -5.925 ----- -0.988 -0.649 ----- 0.170 RESID 80 (D): -0.927 0.213 ----- -0.536 -1.618 0.783 RESID 81 (I): 0.242 0.301 -0.819 0.086 -2.106 -0.331 RESID 82 (W): -1.493 -0.659 ----- 1.442 3.072 0.042 RESID 83 (P): ----- -0.349 ----- 0.333 1.438 ----- RESID 84 (A): 1.487 -0.311 ----- 1.585 0.803 -0.328 RESID 85 (D): -5.668 -0.071 -0.544 -0.947 -0.571 -0.745 RESID 86 (V): 0.083 0.165 -1.013 0.325 1.460 0.083 RESID 87 (I): -13.132 0.984 0.264 -4.572 3.240 -1.216 RESID 88 (S): 1.644 0.200 ----- 0.932 -1.464 -0.315 RESID 89 (H): ----- 0.173 ----- -2.544 0.318 ----- RESID 90 (I): -0.496 -0.358 ----- 0.171 -0.711 -0.408 RESID 91 (P): ----- -1.477 -2.059 1.107 -0.330 ----- RESID 92 (V): -5.100 -0.212 ----- -0.404 -0.418 -1.140 RESID 93 (L): 1.061 0.115 2.084 -0.232 1.803 -0.128 RESID 94 (C): -0.960 -0.485 -0.276 2.932 -1.188 0.283 RESID 95 (E): 1.482 0.062 ----- 1.047 -0.601 0.021 RESID 96 (D): 2.661 -0.312 0.622 1.059 -0.638 0.725 RESID 97 (H): -1.422 -0.377 -0.896 2.020 -2.077 -0.225 RESID 98 (S): 1.418 0.385 1.561 0.199 -1.070 -0.038 RESID 99 (V): -0.443 0.507 ----- 0.453 0.114 0.788 RESID 100 (P): ----- 0.237 -2.191 0.918 -0.065 ----- RESID 101 (Y): -5.040 0.327 ----- -1.683 0.170 -1.312 RESID 102 (I): -6.098 0.054 -1.884 -4.872 0.641 -0.420 RESID 103 (F): -6.237 0.299 1.229 -1.488 0.324 -0.609 RESID 104 (I): -6.745 0.033 ----- 0.054 -1.639 0.515 RESID 105 (P): ----- -0.437 ----- 3.146 0.443 ----- RESID 106 (S): -5.141 0.780 ----- -4.617 0.675 -0.946 RESID 107 (K): -3.769 0.356 ----- -2.000 -1.070 -0.319 RESID 108 (Q): 7.131 -0.186 ----- 0.160 -0.173 0.103 RESID 109 (D): 0.625 -0.010 ----- -0.640 -0.116 -0.618 RESID 110 (L): 0.177 -0.228 -0.703 0.047 -0.519 0.320 RESID 111 (G): -1.601 ----- 0.918 -0.447 ----- -0.247 RESID 112 (A): -0.127 -0.161 ----- -0.265 -0.162 -0.094 RESID 113 (A): 1.659 0.121 ----- -0.695 0.040 -0.180 RESID 114 (G): -0.709 ----- ----- -0.060 ----- -0.107 RESID 115 (A): ----- -0.412 ----- 1.121 0.110 ----- RESID 116 (T): 2.867 ----- ----- -5.136 -2.578 -0.239 RESID 118 (R): 0.558 ----- ----- ----- ----- -0.193 RESID 120 (T): 3.500 ----- -1.307 ----- ----- 0.150 RESID 121 (S): 1.302 -0.192 ----- 0.634 0.400 -1.041 RESID 122 (V): -4.108 0.625 ----- -0.844 1.260 -0.714 RESID 123 (V): -8.986 -0.296 -0.545 -0.150 0.142 0.694 RESID 124 (F): -4.502 0.163 1.822 -2.110 -0.475 -0.089 RESID 125 (I): 6.396 0.156 -1.253 2.113 -0.042 0.481 RESID 126 (V): 2.812 -0.113 ----- 0.204 0.176 -0.648 RESID 127 (P): ----- -0.426 ----- 0.450 1.875 ----- RESID 128 (G): -2.379 ----- ----- -0.407 ----- -0.923 RESID 129 (S): 0.287 ----- ----- ----- ----- -0.089 RESID 130 (N): 0.827 ----- 1.699 1.033 3.458 -0.411 RESID 131 (K): 0.134 -0.301 ----- 0.592 -2.685 -0.298 RESID 132 (K): -3.251 ----- ----- 0.306 -0.869 -0.772 RESID 133 (K): 2.237 ----- ----- -0.554 -0.876 0.483 RESID 134 (D): -0.568 ----- ----- 2.952 1.027 0.550 RESID 135 (G): 1.477 ----- ----- 0.890 ----- 0.625 RESID 136 (K): -0.136 ----- ----- ----- ----- -0.179 RESID 137 (N): -2.536 ----- ----- ----- ----- 0.156 RESID 138 (K): 1.440 -0.226 ----- -0.128 0.577 -0.257 RESID 139 (E): 0.738 ----- ----- -2.589 0.646 -0.090 RESID 142 (Y): -1.956 1.238 -1.621 -4.321 0.966 -0.347 RESID 143 (K): 4.314 0.036 ----- 0.302 -0.285 -0.780 RESID 144 (E): -1.239 0.767 ----- -0.033 -0.504 0.448 RESID 145 (S): -0.086 0.220 ----- ----- 1.014 0.165 RESID 146 (F): 0.200 -0.080 -1.712 2.589 1.651 0.498 RESID 147 (N): 0.822 -0.114 ----- -0.458 -0.207 0.157 RESID 148 (E): -0.316 -0.025 ----- 0.019 0.202 -0.090 RESID 149 (V): -0.216 -0.083 ----- -0.796 -0.520 -0.173 RESID 150 (V): 3.029 -0.558 -0.652 2.035 -0.235 -0.095 RESID 151 (K): -1.643 0.024 ----- 0.694 0.702 -0.451 RESID 152 (E): 0.468 0.009 ----- 0.339 0.037 -0.261 RESID 153 (V): 0.066 -0.344 ----- 1.105 -0.255 0.792 RESID 154 (Q): -0.047 0.070 ----- 1.084 -0.343 1.042 RESID 155 (A): -0.170 -0.047 ----- 1.791 -1.651 -0.302 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 107 Average Difference: 0.454 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 112 Average Difference: -0.004 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 51 Average Difference: 0.262 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.583 ppm Count: 107 Average Difference: -0.137 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 101 Average Difference: -0.107 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 107 Average Difference: 0.067 +/- 0.544 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.268 1.767 RESID 37 (K): HA 4.064 4.064 4.320 -0.256 RESID 37 (K): H 7.786 7.786 8.463 -0.677 RESID 38 (K): HA 4.026 4.026 4.268 -0.242 RESID 38 (K): C 179.176 179.176 178.375 0.801 RESID 38 (K): CA 59.781 59.781 58.620 1.161 RESID 38 (K): CB 32.626 32.626 31.590 1.036 RESID 39 (L): N 122.003 122.003 121.290 0.713 RESID 39 (L): HA 4.159 4.159 3.906 0.253 RESID 39 (L): C 178.232 178.232 178.307 -0.075 RESID 39 (L): CA 57.470 57.470 58.844 -1.374 RESID 39 (L): CB 40.343 40.343 41.369 -1.026 RESID 39 (L): H 7.877 7.877 8.229 -0.352 RESID 40 (N): N 118.692 118.692 116.610 2.082 RESID 40 (N): HA 3.997 3.997 4.301 -0.304 RESID 40 (N): C 176.054 176.054 177.427 -1.373 RESID 40 (N): CA 57.622 57.622 56.217 1.405 RESID 40 (N): CB 40.113 40.113 37.773 2.340 RESID 40 (N): H 9.313 9.313 8.021 1.292 RESID 41 (K): N 115.497 115.497 121.760 -6.263 RESID 41 (K): HA 3.928 3.928 3.965 -0.037 RESID 41 (K): C 179.133 179.133 179.107 0.026 RESID 41 (K): CA 59.909 59.909 59.592 0.317 RESID 41 (K): CB 32.256 32.256 32.208 0.048 RESID 41 (K): H 7.230 7.230 7.491 -0.261 RESID 42 (K): N 118.961 118.961 119.190 -0.229 RESID 42 (K): HA 4.040 4.040 3.981 0.059 RESID 42 (K): C 180.272 180.272 179.128 1.144 RESID 42 (K): CA 59.988 59.988 59.318 0.670 RESID 42 (K): CB 33.462 33.462 32.208 1.254 RESID 42 (K): H 7.367 7.367 8.358 -0.991 RESID 43 (V): N 122.400 122.400 119.624 2.776 RESID 43 (V): HA 3.303 3.303 3.879 -0.576 RESID 43 (V): CA 67.430 67.430 66.408 1.022 RESID 43 (V): CB 31.374 31.374 31.035 0.339 RESID 43 (V): H 9.215 9.215 8.178 1.037 RESID 44 (L): N 119.626 119.626 121.371 -1.745 RESID 44 (L): HA 3.833 3.833 3.935 -0.102 RESID 44 (L): CA 58.453 58.453 58.247 0.206 RESID 44 (L): CB 41.171 41.171 41.810 -0.639 RESID 44 (L): H 8.471 8.471 8.305 0.166 RESID 45 (K): N 119.761 119.761 118.408 1.353 RESID 45 (K): HA 4.026 4.026 4.014 0.012 RESID 45 (K): CA 59.919 59.919 58.973 0.946 RESID 45 (K): CB 32.430 32.430 31.577 0.853 RESID 45 (K): H 7.883 7.883 8.226 -0.343 RESID 46 (T): N 116.469 116.469 117.176 -0.707 RESID 46 (T): HA 4.339 4.339 3.905 0.434 RESID 46 (T): C 175.987 175.987 176.758 -0.771 RESID 46 (T): CB 68.013 68.013 68.280 -0.267 RESID 46 (T): H 7.805 7.805 8.082 -0.277 RESID 47 (V): N 121.907 121.907 122.034 -0.127 RESID 47 (V): HA 3.232 3.232 3.898 -0.666 RESID 47 (V): CA 67.331 67.331 65.967 1.364 RESID 47 (V): CB 31.438 31.438 31.742 -0.304 RESID 47 (V): H 8.782 8.782 8.332 0.450 RESID 48 (K): N 122.393 122.393 119.031 3.362 RESID 48 (K): HA 4.258 4.258 4.032 0.226 RESID 48 (K): C 179.808 179.808 178.580 1.228 RESID 48 (K): CA 59.999 59.999 59.460 0.539 RESID 48 (K): CB 32.553 32.553 32.258 0.296 RESID 48 (K): H 8.171 8.171 8.114 0.057 RESID 49 (K): N 118.852 118.852 117.871 0.981 RESID 49 (K): HA 3.973 3.973 4.134 -0.161 RESID 49 (K): CA 59.811 59.811 58.923 0.888 RESID 49 (K): CB 33.389 33.389 32.628 0.761 RESID 49 (K): H 7.941 7.941 7.828 0.113 RESID 50 (A): N 122.047 122.047 122.279 -0.232 RESID 50 (A): HA 3.496 3.496 4.114 -0.618 RESID 50 (A): CA 54.709 54.709 54.021 0.688 RESID 50 (A): CB 18.917 18.917 18.170 0.747 RESID 50 (A): H 8.544 8.544 8.162 0.382 RESID 51 (S): N 116.561 116.561 113.863 2.698 RESID 51 (S): HA 4.730 4.730 4.095 0.635 RESID 51 (S): C 178.560 178.560 176.079 2.481 RESID 51 (S): CA 61.680 61.680 61.216 0.464 RESID 51 (S): CB 62.551 62.551 62.931 -0.380 RESID 51 (S): H 8.551 8.551 8.181 0.370 RESID 52 (K): N 124.890 124.890 120.058 4.832 RESID 52 (K): HA 4.072 4.072 4.165 -0.093 RESID 52 (K): C 177.377 177.377 177.321 0.056 RESID 52 (K): CA 58.931 58.931 58.022 0.909 RESID 52 (K): CB 31.961 31.961 32.798 -0.838 RESID 52 (K): H 7.578 7.578 7.508 0.070 RESID 53 (A): N 118.628 118.628 119.649 -1.021 RESID 53 (A): HA 4.285 4.285 4.304 -0.019 RESID 53 (A): C 175.061 175.061 176.914 -1.853 RESID 53 (A): CA 51.822 51.822 51.879 -0.057 RESID 53 (A): CB 19.390 19.390 19.596 -0.206 RESID 53 (A): H 7.112 7.112 7.672 -0.560 RESID 54 (K): N 111.984 111.984 115.897 -3.913 RESID 54 (K): HA 4.026 4.026 3.954 0.072 RESID 54 (K): CA 57.222 57.222 56.954 0.268 RESID 54 (K): CB 28.387 28.387 30.308 -1.921 RESID 54 (K): H 7.653 7.653 7.702 -0.049 RESID 55 (N): N 116.088 116.088 114.204 1.884 RESID 55 (N): HA 5.102 5.102 4.804 0.298 RESID 55 (N): C 172.975 172.975 174.853 -1.878 RESID 55 (N): CA 51.215 51.215 53.764 -2.549 RESID 55 (N): CB 40.316 40.316 39.940 0.376 RESID 55 (N): H 8.118 8.118 7.751 0.367 RESID 56 (V): N 114.959 114.959 119.296 -4.337 RESID 56 (V): HA 4.938 4.938 4.025 0.913 RESID 56 (V): C 175.409 175.409 175.097 0.312 RESID 56 (V): CA 60.901 60.901 60.657 0.244 RESID 56 (V): CB 35.368 35.368 33.124 2.244 RESID 56 (V): H 7.628 7.628 7.580 0.048 RESID 57 (K): N 126.485 126.485 127.519 -1.034 RESID 57 (K): HA 4.712 4.712 4.638 0.074 RESID 57 (K): C 175.394 175.394 174.512 0.882 RESID 57 (K): CA 54.485 54.485 54.455 0.030 RESID 57 (K): CB 33.669 33.669 36.375 -2.706 RESID 57 (K): H 8.987 8.987 8.465 0.522 RESID 58 (R): N 122.011 122.011 120.764 1.247 RESID 58 (R): HA 4.837 4.837 4.989 -0.152 RESID 58 (R): C 175.930 175.930 176.012 -0.082 RESID 58 (R): CA 55.872 55.872 54.782 1.090 RESID 58 (R): CB 33.513 33.513 33.262 0.251 RESID 58 (R): H 9.024 9.024 8.626 0.398 RESID 59 (G): N 111.007 111.007 111.212 -0.205 RESID 59 (G): CA 44.790 44.790 44.458 0.332 RESID 59 (G): H 8.315 8.315 8.929 -0.614 RESID 60 (V): N 119.423 119.423 120.534 -1.111 RESID 60 (V): HA 3.156 3.156 3.530 -0.374 RESID 60 (V): C 176.562 176.562 177.052 -0.490 RESID 60 (V): CA 68.037 68.037 65.450 2.587 RESID 60 (V): CB 32.050 32.050 31.775 0.275 RESID 60 (V): H 8.152 8.152 8.471 -0.319 RESID 61 (K): N 117.316 117.316 119.087 -1.771 RESID 61 (K): HA 3.919 3.919 3.998 -0.079 RESID 61 (K): C 180.130 180.130 178.593 1.537 RESID 61 (K): CA 60.157 60.157 59.749 0.408 RESID 61 (K): CB 32.041 32.041 32.004 0.037 RESID 61 (K): H 8.156 8.156 8.467 -0.311 RESID 62 (E): N 117.535 117.535 119.453 -1.918 RESID 62 (E): HA 3.961 3.961 4.170 -0.209 RESID 62 (E): CA 58.787 58.787 59.023 -0.236 RESID 62 (E): CB 29.843 29.843 29.346 0.497 RESID 62 (E): H 8.531 8.531 7.655 0.876 RESID 63 (V): N 120.589 120.589 117.124 3.465 RESID 63 (V): HA 3.498 3.498 2.414 1.084 RESID 63 (V): CA 68.099 68.099 65.853 2.246 RESID 63 (V): CB 31.376 31.376 30.548 0.828 RESID 63 (V): H 8.255 8.255 8.029 0.226 RESID 64 (V): N 118.570 118.570 120.850 -2.280 RESID 64 (V): HA 3.359 3.359 3.429 -0.070 RESID 64 (V): C 177.549 177.549 177.991 -0.442 RESID 64 (V): CA 67.456 67.456 66.393 1.063 RESID 64 (V): CB 31.233 31.233 31.205 0.028 RESID 64 (V): H 8.535 8.535 7.796 0.739 RESID 65 (K): N 117.926 117.926 119.831 -1.905 RESID 65 (K): HA 3.875 3.875 3.893 -0.018 RESID 65 (K): CA 59.811 59.811 59.641 0.170 RESID 65 (K): CB 32.715 32.715 32.151 0.564 RESID 65 (K): H 7.538 7.538 7.831 -0.293 RESID 66 (A): N 120.475 120.475 121.289 -0.814 RESID 66 (A): HA 4.071 4.071 4.073 -0.002 RESID 66 (A): C 179.596 179.596 179.123 0.473 RESID 66 (A): CA 55.051 55.051 54.873 0.178 RESID 66 (A): CB 18.901 18.901 18.547 0.354 RESID 66 (A): H 7.496 7.496 8.002 -0.506 RESID 67 (L): N 119.357 119.357 120.245 -0.888 RESID 67 (L): HA 3.854 3.854 3.715 0.139 RESID 67 (L): CA 57.859 57.859 57.396 0.463 RESID 67 (L): CB 42.442 42.442 41.848 0.594 RESID 67 (L): H 8.376 8.376 7.690 0.686 RESID 68 (R): N 116.045 116.045 117.791 -1.746 RESID 68 (R): HA 3.802 3.802 3.979 -0.177 RESID 68 (R): CA 59.306 59.306 57.729 1.577 RESID 68 (R): CB 29.759 29.759 30.256 -0.497 RESID 68 (R): H 8.091 8.091 7.851 0.240 RESID 69 (K): N 117.845 117.845 117.063 0.782 RESID 69 (K): HA 4.255 4.255 4.182 0.073 RESID 69 (K): C 176.831 176.831 177.762 -0.931 RESID 69 (K): CA 56.548 56.548 57.362 -0.814 RESID 69 (K): CB 32.710 32.710 33.169 -0.459 RESID 69 (K): H 7.616 7.616 7.800 -0.184 RESID 70 (G): N 106.783 106.783 106.455 0.328 RESID 70 (G): CA 45.537 45.537 45.417 0.120 RESID 70 (G): H 7.739 7.739 8.403 -0.664 RESID 71 (E): N 119.424 119.424 119.803 -0.379 RESID 71 (E): HA 4.226 4.226 4.131 0.095 RESID 71 (E): C 175.400 175.400 176.252 -0.852 RESID 71 (E): CA 57.414 57.414 56.730 0.684 RESID 71 (E): CB 29.442 29.442 28.896 0.546 RESID 71 (E): H 7.698 7.698 8.472 -0.774 RESID 72 (K): N 118.290 118.290 120.514 -2.224 RESID 72 (K): HA 4.903 4.903 4.279 0.624 RESID 72 (K): C 175.809 175.809 176.532 -0.723 RESID 72 (K): CA 53.791 53.791 57.116 -3.325 RESID 72 (K): CB 34.781 34.781 32.157 2.624 RESID 72 (K): H 8.223 8.223 7.450 0.773 RESID 73 (G): N 104.682 104.682 110.413 -5.731 RESID 73 (G): C 171.884 171.884 173.616 -1.732 RESID 73 (G): CA 46.360 46.360 44.848 1.512 RESID 73 (G): H 7.217 7.217 8.174 -0.957 RESID 74 (L): N 125.372 125.372 121.980 3.392 RESID 74 (L): HA 4.994 4.994 4.745 0.249 RESID 74 (L): C 174.380 174.380 176.041 -1.661 RESID 74 (L): CA 54.363 54.363 53.160 1.203 RESID 74 (L): CB 47.028 47.028 42.946 4.082 RESID 74 (L): H 8.945 8.945 7.939 1.006 RESID 75 (V): N 130.967 130.967 125.711 5.256 RESID 75 (V): HA 4.644 4.644 4.185 0.459 RESID 75 (V): C 173.667 173.667 174.780 -1.113 RESID 75 (V): CA 62.273 62.273 62.646 -0.373 RESID 75 (V): CB 32.591 32.591 32.383 0.208 RESID 75 (V): H 8.551 8.551 8.582 -0.031 RESID 76 (V): N 127.493 127.493 127.599 -0.106 RESID 76 (V): HA 4.660 4.660 4.409 0.251 RESID 76 (V): C 173.669 173.669 174.814 -1.145 RESID 76 (V): CA 60.899 60.899 60.568 0.331 RESID 76 (V): CB 33.346 33.346 32.532 0.813 RESID 76 (V): H 8.804 8.804 9.183 -0.379 RESID 77 (I): N 125.646 125.646 127.073 -1.427 RESID 77 (I): HA 4.444 4.444 4.458 -0.014 RESID 77 (I): C 174.817 174.817 174.519 0.298 RESID 77 (I): CA 59.700 59.700 58.741 0.959 RESID 77 (I): CB 39.977 39.977 39.345 0.632 RESID 77 (I): H 8.613 8.613 8.532 0.081 RESID 78 (A): N 128.691 128.691 129.556 -0.865 RESID 78 (A): HA 4.459 4.459 5.270 -0.811 RESID 78 (A): C 177.584 177.584 178.456 -0.872 RESID 78 (A): CA 52.372 52.372 50.332 2.040 RESID 78 (A): CB 19.504 19.504 19.623 -0.119 RESID 78 (A): H 8.565 8.565 8.143 0.422 RESID 79 (G): N 103.957 103.957 109.376 -5.419 RESID 79 (G): C 173.252 173.252 174.124 -0.872 RESID 79 (G): CA 45.764 45.764 46.105 -0.341 RESID 79 (G): H 9.083 9.083 8.746 0.337 RESID 80 (D): N 118.632 118.632 120.677 -2.045 RESID 80 (D): HA 4.918 4.918 4.898 0.020 RESID 80 (D): CA 52.689 52.689 53.208 -0.519 RESID 80 (D): CB 39.118 39.118 40.937 -1.819 RESID 80 (D): H 8.695 8.695 8.105 0.590 RESID 81 (I): N 117.935 117.935 118.522 -0.587 RESID 81 (I): HA 4.179 4.179 4.211 -0.032 RESID 81 (I): C 172.890 172.890 174.076 -1.186 RESID 81 (I): CA 59.242 59.242 59.921 -0.679 RESID 81 (I): CB 39.253 39.253 41.766 -2.513 RESID 81 (I): H 6.730 6.730 7.491 -0.761 RESID 82 (W): N 123.585 123.585 124.468 -0.883 RESID 82 (W): HA 4.587 4.587 5.253 -0.666 RESID 82 (W): CA 55.386 55.386 54.477 0.909 RESID 82 (W): CB 32.147 32.147 28.952 3.195 RESID 82 (W): H 7.804 7.804 7.351 0.453 RESID 83 (P): HA 4.248 4.248 4.717 -0.469 RESID 83 (P): CA 62.712 62.712 62.400 0.312 RESID 83 (P): CB 34.011 34.011 32.692 1.319 RESID 84 (A): N 121.827 121.827 120.088 1.739 RESID 84 (A): HA 3.969 3.969 4.264 -0.295 RESID 84 (A): CA 54.183 54.183 53.066 1.117 RESID 84 (A): CB 19.404 19.404 18.671 0.733 RESID 84 (A): H 8.198 8.198 8.523 -0.325 RESID 85 (D): N 114.049 114.049 119.444 -5.395 RESID 85 (D): HA 4.301 4.301 4.166 0.135 RESID 85 (D): C 177.428 177.428 177.934 -0.506 RESID 85 (D): CA 55.777 55.777 57.076 -1.299 RESID 85 (D): CB 40.060 40.060 39.866 0.194 RESID 85 (D): H 8.008 8.008 8.745 -0.737 RESID 86 (V): N 116.790 116.790 116.573 0.217 RESID 86 (V): HA 3.841 3.841 3.787 0.054 RESID 86 (V): C 176.231 176.231 177.691 -1.460 RESID 86 (V): CA 65.332 65.332 65.216 0.116 RESID 86 (V): CB 32.123 32.123 31.593 0.530 RESID 86 (V): H 7.542 7.542 7.220 0.322 RESID 87 (I): N 107.529 107.529 117.951 -10.422 RESID 87 (I): HA 4.638 4.638 3.709 0.929 RESID 87 (I): C 178.026 178.026 177.261 0.765 RESID 87 (I): CA 59.806 59.806 63.307 -3.501 RESID 87 (I): CB 40.742 40.742 36.235 4.507 RESID 87 (I): H 7.310 7.310 8.044 -0.734 RESID 88 (S): N 116.004 116.004 112.779 3.225 RESID 88 (S): HA 4.566 4.566 4.336 0.230 RESID 88 (S): CA 61.760 61.760 59.134 2.626 RESID 88 (S): CB 62.391 62.391 63.593 -1.202 RESID 88 (S): H 7.827 7.827 7.784 0.043 RESID 89 (H): HA 4.572 4.572 4.358 0.214 RESID 89 (H): CA 56.789 56.789 58.534 -1.745 RESID 89 (H): CB 30.527 30.527 29.796 0.732 RESID 90 (I): N 120.579 120.579 120.487 0.092 RESID 90 (I): HA 3.512 3.512 3.740 -0.228 RESID 90 (I): CA 65.424 65.424 66.348 -0.924 RESID 90 (I): CB 34.176 34.176 35.039 -0.863 RESID 90 (I): H 7.764 7.764 7.979 -0.215 RESID 91 (P): HA 2.942 2.942 4.435 -1.493 RESID 91 (P): C 177.032 177.032 179.019 -1.987 RESID 91 (P): CA 66.842 66.842 65.796 1.046 RESID 91 (P): CB 31.206 31.206 31.486 -0.280 RESID 92 (V): N 114.379 114.379 119.279 -4.900 RESID 92 (V): HA 3.574 3.574 3.808 -0.234 RESID 92 (V): CA 65.900 65.900 66.474 -0.574 RESID 92 (V): CB 31.600 31.600 32.082 -0.482 RESID 92 (V): H 6.497 6.497 7.733 -1.236 RESID 93 (L): N 120.522 120.522 119.896 0.626 RESID 93 (L): HA 4.227 4.227 4.195 0.032 RESID 93 (L): C 180.251 180.251 178.337 1.914 RESID 93 (L): CA 57.838 57.838 58.154 -0.316 RESID 93 (L): CB 43.172 43.172 41.376 1.796 RESID 93 (L): H 7.460 7.460 7.718 -0.258 RESID 94 (C): N 117.195 117.195 118.575 -1.380 RESID 94 (C): HA 3.867 3.867 4.378 -0.511 RESID 94 (C): C 176.362 176.362 176.551 -0.189 RESID 94 (C): CA 65.379 65.379 63.080 2.299 RESID 94 (C): CB 26.344 26.344 27.956 -1.612 RESID 94 (C): H 8.335 8.335 8.067 0.268 RESID 95 (E): N 120.777 120.777 119.492 1.285 RESID 95 (E): HA 4.209 4.209 4.186 0.023 RESID 95 (E): CA 59.760 59.760 58.584 1.176 RESID 95 (E): CB 29.201 29.201 29.373 -0.172 RESID 95 (E): H 8.235 8.235 8.261 -0.026 RESID 96 (D): N 120.910 120.910 118.025 2.885 RESID 96 (D): HA 4.292 4.292 4.652 -0.360 RESID 96 (D): C 177.890 177.890 177.322 0.568 RESID 96 (D): CA 57.235 57.235 56.039 1.196 RESID 96 (D): CB 40.580 40.580 41.421 -0.841 RESID 96 (D): H 8.509 8.509 7.788 0.721 RESID 97 (H): N 115.923 115.923 116.448 -0.525 RESID 97 (H): HA 4.495 4.495 4.813 -0.318 RESID 97 (H): C 173.548 173.548 174.500 -0.952 RESID 97 (H): CA 57.290 57.290 56.000 1.290 RESID 97 (H): CB 29.997 29.997 32.230 -2.233 RESID 97 (H): H 7.635 7.635 7.962 -0.327 RESID 98 (S): N 114.634 114.634 113.389 1.245 RESID 98 (S): HA 4.489 4.489 4.185 0.304 RESID 98 (S): C 173.949 173.949 172.199 1.750 RESID 98 (S): CA 58.842 58.842 59.406 -0.564 RESID 98 (S): CB 61.396 61.396 62.290 -0.894 RESID 98 (S): H 7.888 7.888 7.882 0.006 RESID 99 (V): N 123.090 123.090 122.977 0.113 RESID 99 (V): HA 4.721 4.721 4.436 0.285 RESID 99 (V): CA 58.978 58.978 58.667 0.311 RESID 99 (V): CB 35.228 35.228 35.319 -0.091 RESID 99 (V): H 8.590 8.590 7.921 0.669 RESID 100 (P): HA 4.263 4.263 4.083 0.180 RESID 100 (P): C 173.191 173.191 175.449 -2.258 RESID 100 (P): CA 63.427 63.427 62.559 0.868 RESID 100 (P): CB 31.863 31.863 32.069 -0.205 RESID 101 (Y): N 114.702 114.702 119.237 -4.535 RESID 101 (Y): HA 5.925 5.925 5.623 0.302 RESID 101 (Y): CA 53.501 53.501 55.221 -1.720 RESID 101 (Y): CB 41.793 41.793 41.663 0.130 RESID 101 (Y): H 6.243 6.243 7.272 -1.029 RESID 102 (I): N 111.885 111.885 115.460 -3.575 RESID 102 (I): HA 4.502 4.502 4.470 0.032 RESID 102 (I): C 172.358 172.358 174.068 -1.710 RESID 102 (I): CA 55.442 55.442 60.748 -5.306 RESID 102 (I): CB 43.124 43.124 42.791 0.333 RESID 102 (I): H 7.986 7.986 8.432 -0.446 RESID 103 (F): N 122.274 122.274 126.502 -4.228 RESID 103 (F): HA 5.087 5.087 4.918 0.169 RESID 103 (F): C 176.173 176.173 174.476 1.697 RESID 103 (F): CA 56.103 56.103 56.722 -0.619 RESID 103 (F): CB 39.891 39.891 39.924 -0.033 RESID 103 (F): H 8.108 8.108 8.473 -0.365 RESID 104 (I): N 114.613 114.613 122.091 -7.478 RESID 104 (I): HA 4.927 4.927 4.652 0.275 RESID 104 (I): CA 57.831 57.831 57.349 0.482 RESID 104 (I): CB 38.302 38.302 39.556 -1.254 RESID 104 (I): H 8.843 8.843 8.399 0.444 RESID 105 (P): HA 4.093 4.093 4.497 -0.404 RESID 105 (P): CA 66.439 66.439 62.835 3.604 RESID 105 (P): CB 32.879 32.879 32.579 0.300 RESID 106 (S): N 106.896 106.896 112.416 -5.520 RESID 106 (S): HA 5.227 5.227 4.470 0.757 RESID 106 (S): CA 55.373 55.373 59.974 -4.601 RESID 106 (S): CB 64.696 64.696 63.946 0.750 RESID 106 (S): H 7.548 7.548 8.138 -0.590 RESID 107 (K): N 119.881 119.881 123.146 -3.265 RESID 107 (K): HA 4.191 4.191 3.842 0.349 RESID 107 (K): CA 58.623 58.623 60.336 -1.712 RESID 107 (K): CB 30.957 30.957 32.133 -1.176 RESID 107 (K): H 8.328 8.328 8.365 -0.037 RESID 108 (Q): N 123.720 123.720 117.061 6.659 RESID 108 (Q): HA 4.013 4.013 4.209 -0.196 RESID 108 (Q): CA 58.621 58.621 58.941 -0.320 RESID 108 (Q): CB 28.331 28.331 27.922 0.409 RESID 108 (Q): H 8.543 8.543 8.334 0.209 RESID 109 (D): N 121.068 121.068 119.483 1.585 RESID 109 (D): HA 4.353 4.353 4.332 0.021 RESID 109 (D): CA 56.941 56.941 57.730 -0.788 RESID 109 (D): CB 40.403 40.403 40.395 0.008 RESID 109 (D): H 7.998 7.998 8.641 -0.643 RESID 110 (L): N 120.670 120.670 120.449 0.221 RESID 110 (L): HA 3.967 3.967 4.187 -0.220 RESID 110 (L): C 178.753 178.753 179.144 -0.391 RESID 110 (L): CA 57.080 57.080 57.066 0.014 RESID 110 (L): CB 41.235 41.235 41.739 -0.504 RESID 110 (L): H 7.999 7.999 7.403 0.596 RESID 111 (G): N 105.512 105.512 107.511 -1.999 RESID 111 (G): C 175.517 175.517 175.287 0.230 RESID 111 (G): CA 46.745 46.745 47.142 -0.397 RESID 111 (G): H 8.012 8.012 8.257 -0.245 RESID 112 (A): N 122.891 122.891 123.716 -0.825 RESID 112 (A): HA 4.180 4.180 4.289 -0.109 RESID 112 (A): CA 53.652 53.652 54.163 -0.512 RESID 112 (A): CB 18.482 18.482 18.679 -0.197 RESID 112 (A): H 7.785 7.785 8.150 -0.365 RESID 113 (A): N 121.205 121.205 119.276 1.929 RESID 113 (A): HA 4.213 4.213 4.080 0.133 RESID 113 (A): CA 53.503 53.503 54.195 -0.692 RESID 113 (A): CB 18.897 18.897 18.703 0.194 RESID 113 (A): H 7.787 7.787 7.925 -0.138 RESID 114 (G): N 104.082 104.082 104.926 -0.844 RESID 114 (G): CA 44.764 44.764 44.985 -0.221 RESID 114 (G): H 7.756 7.756 7.953 -0.197 RESID 115 (A): HA 4.061 4.061 4.453 -0.392 RESID 115 (A): CA 53.192 53.192 51.947 1.245 RESID 115 (A): CB 19.493 19.493 20.210 -0.717 RESID 116 (T): N 116.258 116.258 115.863 0.395 RESID 116 (T): CA 57.223 57.223 62.732 -5.509 RESID 116 (T): CB 64.784 64.784 69.044 -4.260 RESID 116 (T): H 8.121 8.121 8.412 -0.291 RESID 118 (R): N 122.269 122.269 118.185 4.084 RESID 118 (R): H 8.128 8.128 8.127 0.001 RESID 120 (T): N 120.171 120.171 118.164 2.007 RESID 120 (T): C 172.729 172.729 173.656 -0.927 RESID 120 (T): H 8.127 8.127 8.066 0.061 RESID 121 (S): N 115.808 115.808 115.020 0.788 RESID 121 (S): HA 4.280 4.280 4.494 -0.214 RESID 121 (S): CA 59.573 59.573 58.820 0.753 RESID 121 (S): CB 64.384 64.384 63.378 1.006 RESID 121 (S): H 7.045 7.045 8.049 -1.004 RESID 122 (V): N 115.790 115.790 119.988 -4.198 RESID 122 (V): HA 5.203 5.203 4.598 0.605 RESID 122 (V): CA 59.412 59.412 60.731 -1.319 RESID 122 (V): CB 32.729 32.729 31.421 1.308 RESID 122 (V): H 7.082 7.082 7.773 -0.691 RESID 123 (V): N 119.313 119.313 128.113 -8.800 RESID 123 (V): HA 5.097 5.097 5.107 -0.010 RESID 123 (V): C 172.990 172.990 173.556 -0.566 RESID 123 (V): CA 58.925 58.925 59.425 -0.500 RESID 123 (V): CB 35.929 35.929 35.758 0.171 RESID 123 (V): H 8.948 8.948 8.289 0.659 RESID 124 (F): N 122.616 122.616 126.697 -4.081 RESID 124 (F): HA 5.641 5.641 5.504 0.137 RESID 124 (F): C 174.686 174.686 172.970 1.716 RESID 124 (F): CA 52.579 52.579 54.611 -2.032 RESID 124 (F): CB 42.392 42.392 42.605 -0.213 RESID 124 (F): H 9.065 9.065 9.269 -0.204 RESID 125 (I): N 127.599 127.599 121.739 5.860 RESID 125 (I): HA 4.268 4.268 3.951 0.317 RESID 125 (I): C 173.652 173.652 174.536 -0.884 RESID 125 (I): CA 61.605 61.605 60.256 1.349 RESID 125 (I): CB 39.533 39.533 38.103 1.430 RESID 125 (I): H 9.498 9.498 8.967 0.531 RESID 126 (V): N 126.693 126.693 126.400 0.293 RESID 126 (V): HA 4.595 4.595 4.616 -0.021 RESID 126 (V): CA 58.380 58.380 58.061 0.319 RESID 126 (V): CB 32.597 32.597 32.120 0.477 RESID 126 (V): H 8.169 8.169 8.392 -0.223 RESID 127 (P): HA 4.044 4.044 4.547 -0.503 RESID 127 (P): CA 63.380 63.380 62.959 0.421 RESID 127 (P): CB 31.735 31.735 30.163 1.573 RESID 128 (G): N 108.589 108.589 112.314 -3.725 RESID 128 (G): CA 45.443 45.443 46.026 -0.583 RESID 128 (G): H 8.022 8.022 8.818 -0.796 RESID 129 (S): N 113.115 113.115 114.008 -0.893 RESID 129 (S): H 7.992 7.992 8.018 -0.026 RESID 130 (N): N 120.738 120.738 119.721 1.017 RESID 130 (N): C 178.419 178.419 177.023 1.396 RESID 130 (N): CA 57.337 57.337 56.333 1.004 RESID 130 (N): CB 41.958 41.958 38.357 3.601 RESID 130 (N): H 8.313 8.313 8.715 -0.402 RESID 131 (K): N 119.159 119.159 119.683 -0.524 RESID 131 (K): HA 4.021 4.021 4.244 -0.223 RESID 131 (K): CA 58.749 58.749 58.287 0.462 RESID 131 (K): CB 29.565 29.565 32.450 -2.885 RESID 131 (K): H 7.881 7.881 8.371 -0.490 RESID 132 (K): N 117.399 117.399 120.336 -2.937 RESID 132 (K): CA 58.413 58.413 58.129 0.284 RESID 132 (K): CB 30.694 30.694 31.885 -1.191 RESID 132 (K): H 7.765 7.765 8.311 -0.546 RESID 133 (K): N 119.160 119.160 118.657 0.503 RESID 133 (K): CA 58.266 58.266 58.526 -0.260 RESID 133 (K): CB 30.981 30.981 32.323 -1.342 RESID 133 (K): H 8.070 8.070 7.608 0.462 RESID 134 (D): N 120.602 120.602 118.185 2.417 RESID 134 (D): CA 55.586 55.586 53.886 1.700 RESID 134 (D): CB 41.898 41.898 40.771 1.127 RESID 134 (D): H 8.255 8.255 7.724 0.531 RESID 135 (G): N 108.785 108.785 107.738 1.047 RESID 135 (G): CA 45.536 45.536 44.930 0.606 RESID 135 (G): H 8.451 8.451 7.772 0.679 RESID 136 (K): N 120.171 120.171 118.178 1.993 RESID 136 (K): H 8.127 8.127 8.196 -0.069 RESID 137 (N): N 118.588 118.588 119.313 -0.725 RESID 137 (N): H 8.481 8.481 8.049 0.432 RESID 138 (K): N 121.739 121.739 120.249 1.490 RESID 138 (K): HA 4.241 4.241 3.879 0.362 RESID 138 (K): CA 56.760 56.760 57.802 -1.042 RESID 138 (K): CB 32.691 32.691 30.582 2.109 RESID 138 (K): H 8.318 8.318 8.348 -0.030 RESID 139 (E): N 120.980 120.980 117.263 3.717 RESID 139 (E): CA 57.235 57.235 59.274 -2.039 RESID 139 (E): CB 29.893 29.893 29.213 0.680 RESID 139 (E): H 8.478 8.478 8.733 -0.255 RESID 142 (Y): N 119.214 119.214 121.398 -2.184 RESID 142 (Y): HA 5.023 5.023 3.757 1.266 RESID 142 (Y): C 175.419 175.419 177.246 -1.827 RESID 142 (Y): CA 57.200 57.200 61.169 -3.969 RESID 142 (Y): CB 39.165 39.165 38.319 0.846 RESID 142 (Y): H 7.992 7.992 8.433 -0.441 RESID 143 (K): N 123.500 123.500 118.450 5.050 RESID 143 (K): HA 3.628 3.628 3.830 -0.202 RESID 143 (K): CA 59.619 59.619 59.564 0.055 RESID 143 (K): CB 31.869 31.869 32.336 -0.467 RESID 143 (K): H 7.377 7.377 7.917 -0.540 RESID 144 (E): N 118.669 118.669 119.122 -0.453 RESID 144 (E): HA 4.735 4.735 3.939 0.796 RESID 144 (E): CA 59.865 59.865 59.615 0.250 RESID 144 (E): CB 29.004 29.004 29.295 -0.291 RESID 144 (E): H 8.583 8.583 8.179 0.404 RESID 145 (S): N 116.081 116.081 114.975 1.106 RESID 145 (S): HA 4.448 4.448 4.199 0.249 RESID 145 (S): CB 64.178 64.178 63.073 1.105 RESID 145 (S): H 8.117 8.117 8.101 0.016 RESID 146 (F): N 122.134 122.134 123.119 -0.985 RESID 146 (F): HA 4.022 4.022 4.077 -0.055 RESID 146 (F): C 175.751 175.751 177.903 -2.152 RESID 146 (F): CA 62.159 62.159 59.841 2.318 RESID 146 (F): CB 39.533 39.533 37.746 1.787 RESID 146 (F): H 8.553 8.553 7.663 0.890 RESID 147 (N): N 117.856 117.856 117.102 0.754 RESID 147 (N): HA 4.269 4.269 4.385 -0.116 RESID 147 (N): CA 55.881 55.881 56.228 -0.347 RESID 147 (N): CB 37.663 37.663 38.014 -0.351 RESID 147 (N): H 8.809 8.809 8.617 0.192 RESID 148 (E): N 119.708 119.708 120.228 -0.520 RESID 148 (E): HA 4.021 4.021 4.057 -0.036 RESID 148 (E): CA 59.385 59.385 59.255 0.130 RESID 148 (E): CB 29.784 29.784 29.319 0.465 RESID 148 (E): H 7.778 7.778 7.957 -0.179 RESID 149 (V): N 119.680 119.680 119.637 0.043 RESID 149 (V): HA 3.556 3.556 3.750 -0.194 RESID 149 (V): CA 66.625 66.625 66.002 0.623 RESID 149 (V): CB 31.368 31.368 31.112 0.256 RESID 149 (V): H 8.023 8.023 8.331 -0.308 RESID 150 (V): N 119.684 119.684 115.760 3.924 RESID 150 (V): HA 3.163 3.163 3.679 -0.516 RESID 150 (V): C 177.270 177.270 178.277 -1.007 RESID 150 (V): CA 67.984 67.984 65.999 1.985 RESID 150 (V): CB 30.848 30.848 30.966 -0.118 RESID 150 (V): H 8.480 8.480 8.391 0.089 RESID 151 (K): N 118.648 118.648 120.765 -2.117 RESID 151 (K): HA 4.027 4.027 4.062 -0.035 RESID 151 (K): CA 59.691 59.691 59.035 0.656 RESID 151 (K): CB 32.346 32.346 31.741 0.605 RESID 151 (K): H 7.584 7.584 8.205 -0.621 RESID 152 (E): N 120.177 120.177 120.071 0.106 RESID 152 (E): HA 4.046 4.046 4.099 -0.053 RESID 152 (E): CA 59.932 59.932 59.282 0.650 RESID 152 (E): CB 29.663 29.663 29.316 0.347 RESID 152 (E): H 7.528 7.528 7.908 -0.380 RESID 153 (V): N 120.413 120.413 120.623 -0.210 RESID 153 (V): HA 3.421 3.421 4.092 -0.671 RESID 153 (V): CA 67.196 67.196 65.406 1.790 RESID 153 (V): CB 31.600 31.600 31.722 -0.122 RESID 153 (V): H 8.665 8.665 7.955 0.710 RESID 154 (Q): N 118.232 118.232 118.993 -0.761 RESID 154 (Q): HA 3.982 3.982 4.139 -0.157 RESID 154 (Q): CA 59.651 59.651 57.657 1.994 RESID 154 (Q): CB 28.478 28.478 29.253 -0.775 RESID 154 (Q): H 8.950 8.950 7.900 1.050 RESID 155 (A): N 120.568 120.568 122.130 -1.562 RESID 155 (A): HA 4.223 4.223 4.214 0.009 RESID 155 (A): CA 55.071 55.071 53.847 1.224 RESID 155 (A): CB 17.952 17.952 19.813 -1.861 RESID 155 (A): H 7.486 7.486 7.982 -0.496 N HA C CA CB H RESID 38 (K): ----- -0.242 0.801 1.161 1.036 ----- RESID 39 (L): 0.713 0.253 -0.075 -1.374 -1.026 -0.352 RESID 40 (N): 2.082 -0.304 -1.373 1.405 2.340 1.292 RESID 41 (K): -6.263 -0.037 0.026 0.317 0.048 -0.261 RESID 42 (K): -0.229 0.059 1.144 0.670 1.254 -0.991 RESID 43 (V): 2.776 -0.576 ----- 1.022 0.339 1.037 RESID 44 (L): -1.745 -0.102 ----- 0.206 -0.639 0.166 RESID 45 (K): 1.353 0.012 ----- 0.946 0.853 -0.343 RESID 46 (T): -0.707 0.434 -0.771 ----- -0.267 -0.277 RESID 47 (V): -0.127 -0.666 ----- 1.364 -0.304 0.450 RESID 48 (K): 3.362 0.226 1.228 0.539 0.296 0.057 RESID 49 (K): 0.981 -0.161 ----- 0.888 0.761 0.113 RESID 50 (A): -0.232 -0.618 ----- 0.688 0.747 0.382 RESID 51 (S): 2.698 0.635 2.481 0.464 -0.380 0.370 RESID 52 (K): 4.832 -0.093 0.056 0.909 -0.838 0.070 RESID 53 (A): -1.021 -0.019 -1.853 -0.057 -0.206 -0.560 RESID 54 (K): -3.913 0.072 ----- 0.268 -1.921 -0.049 RESID 55 (N): 1.884 0.298 -1.878 -2.549 0.376 0.367 RESID 56 (V): -4.337 0.913 0.312 0.244 2.244 0.048 RESID 57 (K): -1.034 0.074 0.882 0.030 -2.706 0.522 RESID 58 (R): 1.247 -0.152 -0.082 1.090 0.251 0.398 RESID 59 (G): -0.205 ----- ----- 0.332 ----- -0.614 RESID 60 (V): -1.111 -0.374 -0.490 2.587 0.275 -0.319 RESID 61 (K): -1.771 -0.079 1.537 0.408 0.037 -0.311 RESID 62 (E): -1.918 -0.209 ----- -0.236 0.497 0.876 RESID 63 (V): 3.465 1.084 ----- 2.246 0.828 0.226 RESID 64 (V): -2.280 -0.070 -0.442 1.063 0.028 0.739 RESID 65 (K): -1.905 -0.018 ----- 0.170 0.564 -0.293 RESID 66 (A): -0.814 -0.002 0.473 0.178 0.354 -0.506 RESID 67 (L): -0.888 0.139 ----- 0.463 0.594 0.686 RESID 68 (R): -1.746 -0.177 ----- 1.577 -0.497 0.240 RESID 69 (K): 0.782 0.073 -0.931 -0.814 -0.459 -0.184 RESID 70 (G): 0.328 ----- ----- 0.120 ----- -0.664 RESID 71 (E): -0.379 0.095 -0.852 0.684 0.546 -0.774 RESID 72 (K): -2.224 0.624 -0.723 -3.325 2.624 0.773 RESID 73 (G): -5.731 ----- -1.732 1.512 ----- -0.957 RESID 74 (L): 3.392 0.249 -1.661 1.203 4.082 1.006 RESID 75 (V): 5.256 0.459 -1.113 -0.373 0.208 -0.031 RESID 76 (V): -0.106 0.251 -1.145 0.331 0.813 -0.379 RESID 77 (I): -1.427 -0.014 0.298 0.959 0.632 0.081 RESID 78 (A): -0.865 -0.811 -0.872 2.040 -0.119 0.422 RESID 79 (G): -5.419 ----- -0.872 -0.341 ----- 0.337 RESID 80 (D): -2.045 0.020 ----- -0.519 -1.819 0.590 RESID 81 (I): -0.587 -0.032 -1.186 -0.679 -2.513 -0.761 RESID 82 (W): -0.883 -0.666 ----- 0.909 3.195 0.453 RESID 83 (P): ----- -0.469 ----- 0.312 1.319 ----- RESID 84 (A): 1.739 -0.295 ----- 1.117 0.733 -0.325 RESID 85 (D): -5.395 0.135 -0.506 -1.299 0.194 -0.737 RESID 86 (V): 0.217 0.054 -1.460 0.116 0.530 0.322 RESID 87 (I): -10.422 0.929 0.765 -3.501 4.507 -0.734 RESID 88 (S): 3.225 0.230 ----- 2.626 -1.202 0.043 RESID 89 (H): ----- 0.214 ----- -1.745 0.732 ----- RESID 90 (I): 0.092 -0.228 ----- -0.924 -0.863 -0.215 RESID 91 (P): ----- -1.493 -1.987 1.046 -0.280 ----- RESID 92 (V): -4.900 -0.234 ----- -0.574 -0.482 -1.236 RESID 93 (L): 0.626 0.032 1.914 -0.316 1.796 -0.258 RESID 94 (C): -1.380 -0.511 -0.189 2.299 -1.612 0.268 RESID 95 (E): 1.285 0.023 ----- 1.176 -0.172 -0.026 RESID 96 (D): 2.885 -0.360 0.568 1.196 -0.841 0.721 RESID 97 (H): -0.525 -0.318 -0.952 1.290 -2.233 -0.327 RESID 98 (S): 1.245 0.304 1.750 -0.564 -0.894 0.006 RESID 99 (V): 0.113 0.285 ----- 0.311 -0.091 0.669 RESID 100 (P): ----- 0.180 -2.258 0.868 -0.205 ----- RESID 101 (Y): -4.535 0.302 ----- -1.720 0.130 -1.029 RESID 102 (I): -3.575 0.032 -1.710 -5.306 0.333 -0.446 RESID 103 (F): -4.228 0.169 1.697 -0.619 -0.033 -0.365 RESID 104 (I): -7.478 0.275 ----- 0.482 -1.254 0.444 RESID 105 (P): ----- -0.404 ----- 3.604 0.300 ----- RESID 106 (S): -5.520 0.757 ----- -4.601 0.750 -0.590 RESID 107 (K): -3.265 0.349 ----- -1.712 -1.176 -0.037 RESID 108 (Q): 6.659 -0.196 ----- -0.320 0.409 0.209 RESID 109 (D): 1.585 0.021 ----- -0.788 0.008 -0.643 RESID 110 (L): 0.221 -0.220 -0.391 0.014 -0.504 0.596 RESID 111 (G): -1.999 ----- 0.230 -0.397 ----- -0.245 RESID 112 (A): -0.825 -0.109 ----- -0.512 -0.197 -0.365 RESID 113 (A): 1.929 0.133 ----- -0.692 0.194 -0.138 RESID 114 (G): -0.844 ----- ----- -0.221 ----- -0.197 RESID 115 (A): ----- -0.392 ----- 1.245 -0.717 ----- RESID 116 (T): 0.395 ----- ----- -5.509 -4.260 -0.291 RESID 118 (R): 4.084 ----- ----- ----- ----- 0.001 RESID 120 (T): 2.007 ----- -0.927 ----- ----- 0.061 RESID 121 (S): 0.788 -0.214 ----- 0.753 1.006 -1.004 RESID 122 (V): -4.198 0.605 ----- -1.319 1.308 -0.691 RESID 123 (V): -8.800 -0.010 -0.566 -0.500 0.171 0.659 RESID 124 (F): -4.081 0.137 1.716 -2.032 -0.213 -0.204 RESID 125 (I): 5.860 0.317 -0.884 1.349 1.430 0.531 RESID 126 (V): 0.293 -0.021 ----- 0.319 0.477 -0.223 RESID 127 (P): ----- -0.503 ----- 0.421 1.573 ----- RESID 128 (G): -3.725 ----- ----- -0.583 ----- -0.796 RESID 129 (S): -0.893 ----- ----- ----- ----- -0.026 RESID 130 (N): 1.017 ----- 1.396 1.004 3.601 -0.402 RESID 131 (K): -0.524 -0.223 ----- 0.462 -2.885 -0.490 RESID 132 (K): -2.937 ----- ----- 0.284 -1.191 -0.546 RESID 133 (K): 0.503 ----- ----- -0.260 -1.342 0.462 RESID 134 (D): 2.417 ----- ----- 1.700 1.127 0.531 RESID 135 (G): 1.047 ----- ----- 0.606 ----- 0.679 RESID 136 (K): 1.993 ----- ----- ----- ----- -0.069 RESID 137 (N): -0.725 ----- ----- ----- ----- 0.432 RESID 138 (K): 1.490 0.362 ----- -1.042 2.109 -0.030 RESID 139 (E): 3.717 ----- ----- -2.039 0.680 -0.255 RESID 142 (Y): -2.184 1.266 -1.827 -3.969 0.846 -0.441 RESID 143 (K): 5.050 -0.202 ----- 0.055 -0.467 -0.540 RESID 144 (E): -0.453 0.796 ----- 0.250 -0.291 0.404 RESID 145 (S): 1.106 0.249 ----- ----- 1.105 0.016 RESID 146 (F): -0.985 -0.055 -2.152 2.318 1.787 0.890 RESID 147 (N): 0.754 -0.116 ----- -0.347 -0.351 0.192 RESID 148 (E): -0.520 -0.036 ----- 0.130 0.465 -0.179 RESID 149 (V): 0.043 -0.194 ----- 0.623 0.256 -0.308 RESID 150 (V): 3.924 -0.516 -1.007 1.985 -0.118 0.089 RESID 151 (K): -2.117 -0.035 ----- 0.656 0.605 -0.621 RESID 152 (E): 0.106 -0.053 ----- 0.650 0.347 -0.380 RESID 153 (V): -0.210 -0.671 ----- 1.790 -0.122 0.710 RESID 154 (Q): -0.761 -0.157 ----- 1.994 -0.775 1.050 RESID 155 (A): -1.562 0.009 ----- 1.224 -1.861 -0.496 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 107 Average Difference: 0.431 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 112 Average Difference: -0.032 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 51 Average Difference: 0.306 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 1.541 ppm Count: 107 Average Difference: -0.108 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 101 Average Difference: -0.162 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 107 Average Difference: 0.033 +/- 0.531 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.786 1.249 RESID 37 (K): HA 4.064 4.064 4.284 -0.220 RESID 37 (K): H 7.786 7.786 8.614 -0.828 RESID 38 (K): HA 4.026 4.026 4.135 -0.109 RESID 38 (K): C 179.176 179.176 178.542 0.634 RESID 38 (K): CA 59.781 59.781 58.654 1.127 RESID 38 (K): CB 32.626 32.626 31.489 1.137 RESID 39 (L): N 122.003 122.003 120.937 1.066 RESID 39 (L): HA 4.159 4.159 3.939 0.220 RESID 39 (L): C 178.232 178.232 178.423 -0.191 RESID 39 (L): CA 57.470 57.470 58.688 -1.218 RESID 39 (L): CB 40.343 40.343 41.348 -1.005 RESID 39 (L): H 7.877 7.877 8.159 -0.282 RESID 40 (N): N 118.692 118.692 116.795 1.897 RESID 40 (N): HA 3.997 3.997 4.333 -0.336 RESID 40 (N): C 176.054 176.054 177.629 -1.575 RESID 40 (N): CA 57.622 57.622 56.060 1.562 RESID 40 (N): CB 40.113 40.113 37.649 2.464 RESID 40 (N): H 9.313 9.313 7.860 1.453 RESID 41 (K): N 115.497 115.497 120.607 -5.110 RESID 41 (K): HA 3.928 3.928 4.015 -0.087 RESID 41 (K): C 179.133 179.133 179.012 0.121 RESID 41 (K): CA 59.909 59.909 58.879 1.030 RESID 41 (K): CB 32.256 32.256 31.762 0.494 RESID 41 (K): H 7.230 7.230 7.531 -0.301 RESID 42 (K): N 118.961 118.961 119.499 -0.538 RESID 42 (K): HA 4.040 4.040 4.029 0.011 RESID 42 (K): C 180.272 180.272 179.231 1.041 RESID 42 (K): CA 59.988 59.988 59.298 0.690 RESID 42 (K): CB 33.462 33.462 32.230 1.232 RESID 42 (K): H 7.367 7.367 8.074 -0.707 RESID 43 (V): N 122.400 122.400 119.553 2.847 RESID 43 (V): HA 3.303 3.303 3.893 -0.590 RESID 43 (V): CA 67.430 67.430 67.021 0.409 RESID 43 (V): CB 31.374 31.374 31.466 -0.092 RESID 43 (V): H 9.215 9.215 8.160 1.055 RESID 44 (L): N 119.626 119.626 121.740 -2.114 RESID 44 (L): HA 3.833 3.833 4.107 -0.274 RESID 44 (L): CA 58.453 58.453 58.081 0.372 RESID 44 (L): CB 41.171 41.171 41.554 -0.383 RESID 44 (L): H 8.471 8.471 8.377 0.094 RESID 45 (K): N 119.761 119.761 118.466 1.295 RESID 45 (K): HA 4.026 4.026 4.034 -0.008 RESID 45 (K): CA 59.919 59.919 59.108 0.810 RESID 45 (K): CB 32.430 32.430 31.505 0.925 RESID 45 (K): H 7.883 7.883 8.278 -0.395 RESID 46 (T): N 116.469 116.469 117.760 -1.291 RESID 46 (T): HA 4.339 4.339 3.892 0.447 RESID 46 (T): C 175.987 175.987 176.637 -0.650 RESID 46 (T): CB 68.013 68.013 68.556 -0.543 RESID 46 (T): H 7.805 7.805 8.122 -0.317 RESID 47 (V): N 121.907 121.907 121.230 0.677 RESID 47 (V): HA 3.232 3.232 4.043 -0.811 RESID 47 (V): CA 67.331 67.331 65.767 1.564 RESID 47 (V): CB 31.438 31.438 31.701 -0.264 RESID 47 (V): H 8.782 8.782 8.351 0.431 RESID 48 (K): N 122.393 122.393 119.447 2.946 RESID 48 (K): HA 4.258 4.258 4.066 0.192 RESID 48 (K): C 179.808 179.808 178.990 0.818 RESID 48 (K): CA 59.999 59.999 59.138 0.861 RESID 48 (K): CB 32.553 32.553 32.188 0.365 RESID 48 (K): H 8.171 8.171 8.078 0.093 RESID 49 (K): N 118.852 118.852 118.345 0.507 RESID 49 (K): HA 3.973 3.973 4.152 -0.179 RESID 49 (K): CA 59.811 59.811 58.662 1.149 RESID 49 (K): CB 33.389 33.389 32.542 0.847 RESID 49 (K): H 7.941 7.941 7.860 0.081 RESID 50 (A): N 122.047 122.047 122.200 -0.153 RESID 50 (A): HA 3.496 3.496 4.037 -0.541 RESID 50 (A): CA 54.709 54.709 54.686 0.023 RESID 50 (A): CB 18.917 18.917 17.941 0.976 RESID 50 (A): H 8.544 8.544 8.153 0.391 RESID 51 (S): N 116.561 116.561 113.986 2.575 RESID 51 (S): HA 4.730 4.730 4.102 0.628 RESID 51 (S): C 178.560 178.560 175.962 2.598 RESID 51 (S): CA 61.680 61.680 61.313 0.367 RESID 51 (S): CB 62.551 62.551 62.991 -0.440 RESID 51 (S): H 8.551 8.551 8.199 0.352 RESID 52 (K): N 124.890 124.890 119.561 5.329 RESID 52 (K): HA 4.072 4.072 4.117 -0.045 RESID 52 (K): C 177.377 177.377 176.998 0.379 RESID 52 (K): CA 58.931 58.931 58.014 0.917 RESID 52 (K): CB 31.961 31.961 32.523 -0.561 RESID 52 (K): H 7.578 7.578 7.554 0.024 RESID 53 (A): N 118.628 118.628 119.403 -0.775 RESID 53 (A): HA 4.285 4.285 4.311 -0.026 RESID 53 (A): C 175.061 175.061 177.012 -1.951 RESID 53 (A): CA 51.822 51.822 52.071 -0.249 RESID 53 (A): CB 19.390 19.390 19.045 0.345 RESID 53 (A): H 7.112 7.112 7.511 -0.399 RESID 54 (K): N 111.984 111.984 116.547 -4.563 RESID 54 (K): HA 4.026 4.026 3.889 0.137 RESID 54 (K): CA 57.222 57.222 57.058 0.164 RESID 54 (K): CB 28.387 28.387 29.924 -1.537 RESID 54 (K): H 7.653 7.653 7.542 0.111 RESID 55 (N): N 116.088 116.088 115.410 0.678 RESID 55 (N): HA 5.102 5.102 4.690 0.412 RESID 55 (N): C 172.975 172.975 173.640 -0.665 RESID 55 (N): CA 51.215 51.215 52.146 -0.931 RESID 55 (N): CB 40.316 40.316 39.425 0.892 RESID 55 (N): H 8.118 8.118 7.766 0.352 RESID 56 (V): N 114.959 114.959 119.708 -4.749 RESID 56 (V): HA 4.938 4.938 4.090 0.848 RESID 56 (V): C 175.409 175.409 173.847 1.562 RESID 56 (V): CA 60.901 60.901 60.910 -0.009 RESID 56 (V): CB 35.368 35.368 34.839 0.529 RESID 56 (V): H 7.628 7.628 7.523 0.105 RESID 57 (K): N 126.485 126.485 126.604 -0.119 RESID 57 (K): HA 4.712 4.712 4.729 -0.017 RESID 57 (K): C 175.394 175.394 174.164 1.230 RESID 57 (K): CA 54.485 54.485 54.099 0.386 RESID 57 (K): CB 33.669 33.669 36.569 -2.900 RESID 57 (K): H 8.987 8.987 8.580 0.407 RESID 58 (R): N 122.011 122.011 119.317 2.694 RESID 58 (R): HA 4.837 4.837 5.085 -0.248 RESID 58 (R): C 175.930 175.930 175.744 0.186 RESID 58 (R): CA 55.872 55.872 54.859 1.013 RESID 58 (R): CB 33.513 33.513 32.649 0.864 RESID 58 (R): H 9.024 9.024 8.652 0.372 RESID 59 (G): N 111.007 111.007 111.803 -0.796 RESID 59 (G): CA 44.790 44.790 44.873 -0.083 RESID 59 (G): H 8.315 8.315 8.971 -0.656 RESID 60 (V): N 119.423 119.423 121.897 -2.474 RESID 60 (V): HA 3.156 3.156 3.584 -0.428 RESID 60 (V): C 176.562 176.562 176.890 -0.328 RESID 60 (V): CA 68.037 68.037 65.514 2.523 RESID 60 (V): CB 32.050 32.050 31.990 0.060 RESID 60 (V): H 8.152 8.152 8.500 -0.348 RESID 61 (K): N 117.316 117.316 118.709 -1.393 RESID 61 (K): HA 3.919 3.919 4.072 -0.153 RESID 61 (K): C 180.130 180.130 178.377 1.753 RESID 61 (K): CA 60.157 60.157 59.033 1.123 RESID 61 (K): CB 32.041 32.041 31.592 0.449 RESID 61 (K): H 8.156 8.156 8.604 -0.448 RESID 62 (E): N 117.535 117.535 119.264 -1.729 RESID 62 (E): HA 3.961 3.961 4.151 -0.190 RESID 62 (E): CA 58.787 58.787 59.049 -0.262 RESID 62 (E): CB 29.843 29.843 29.355 0.488 RESID 62 (E): H 8.531 8.531 7.804 0.727 RESID 63 (V): N 120.589 120.589 117.072 3.517 RESID 63 (V): HA 3.498 3.498 2.677 0.821 RESID 63 (V): CA 68.099 68.099 65.762 2.337 RESID 63 (V): CB 31.376 31.376 30.855 0.521 RESID 63 (V): H 8.255 8.255 7.868 0.387 RESID 64 (V): N 118.570 118.570 121.081 -2.511 RESID 64 (V): HA 3.359 3.359 3.467 -0.108 RESID 64 (V): C 177.549 177.549 178.064 -0.515 RESID 64 (V): CA 67.456 67.456 66.541 0.915 RESID 64 (V): CB 31.233 31.233 30.741 0.492 RESID 64 (V): H 8.535 8.535 7.968 0.567 RESID 65 (K): N 117.926 117.926 119.308 -1.382 RESID 65 (K): HA 3.875 3.875 3.876 -0.001 RESID 65 (K): CA 59.811 59.811 59.001 0.810 RESID 65 (K): CB 32.715 32.715 31.883 0.832 RESID 65 (K): H 7.538 7.538 7.831 -0.293 RESID 66 (A): N 120.475 120.475 122.429 -1.954 RESID 66 (A): HA 4.071 4.071 4.054 0.017 RESID 66 (A): C 179.596 179.596 179.578 0.018 RESID 66 (A): CA 55.051 55.051 55.093 -0.042 RESID 66 (A): CB 18.901 18.901 17.736 1.165 RESID 66 (A): H 7.496 7.496 7.933 -0.437 RESID 67 (L): N 119.357 119.357 120.204 -0.847 RESID 67 (L): HA 3.854 3.854 3.858 -0.004 RESID 67 (L): CA 57.859 57.859 57.782 0.077 RESID 67 (L): CB 42.442 42.442 40.896 1.546 RESID 67 (L): H 8.376 8.376 7.678 0.698 RESID 68 (R): N 116.045 116.045 117.993 -1.948 RESID 68 (R): HA 3.802 3.802 3.963 -0.161 RESID 68 (R): CA 59.306 59.306 58.724 0.582 RESID 68 (R): CB 29.759 29.759 30.164 -0.405 RESID 68 (R): H 8.091 8.091 7.792 0.299 RESID 69 (K): N 117.845 117.845 117.086 0.759 RESID 69 (K): HA 4.255 4.255 4.254 0.001 RESID 69 (K): C 176.831 176.831 177.757 -0.926 RESID 69 (K): CA 56.548 56.548 56.908 -0.360 RESID 69 (K): CB 32.710 32.710 33.386 -0.676 RESID 69 (K): H 7.616 7.616 7.862 -0.246 RESID 70 (G): N 106.783 106.783 105.827 0.956 RESID 70 (G): CA 45.537 45.537 45.302 0.235 RESID 70 (G): H 7.739 7.739 8.323 -0.584 RESID 71 (E): N 119.424 119.424 116.837 2.587 RESID 71 (E): HA 4.226 4.226 4.677 -0.451 RESID 71 (E): C 175.400 175.400 175.995 -0.595 RESID 71 (E): CA 57.414 57.414 55.511 1.903 RESID 71 (E): CB 29.442 29.442 30.700 -1.258 RESID 71 (E): H 7.698 7.698 7.919 -0.221 RESID 72 (K): N 118.290 118.290 121.117 -2.827 RESID 72 (K): HA 4.903 4.903 4.237 0.665 RESID 72 (K): C 175.809 175.809 176.432 -0.623 RESID 72 (K): CA 53.791 53.791 57.007 -3.216 RESID 72 (K): CB 34.781 34.781 32.033 2.748 RESID 72 (K): H 8.223 8.223 7.430 0.793 RESID 73 (G): N 104.682 104.682 110.016 -5.334 RESID 73 (G): C 171.884 171.884 173.719 -1.835 RESID 73 (G): CA 46.360 46.360 44.857 1.503 RESID 73 (G): H 7.217 7.217 8.294 -1.077 RESID 74 (L): N 125.372 125.372 121.693 3.679 RESID 74 (L): HA 4.994 4.994 4.761 0.233 RESID 74 (L): C 174.380 174.380 176.132 -1.752 RESID 74 (L): CA 54.363 54.363 53.362 1.001 RESID 74 (L): CB 47.028 47.028 43.992 3.036 RESID 74 (L): H 8.945 8.945 8.178 0.767 RESID 75 (V): N 130.967 130.967 123.346 7.621 RESID 75 (V): HA 4.644 4.644 4.325 0.319 RESID 75 (V): C 173.667 173.667 174.422 -0.755 RESID 75 (V): CA 62.273 62.273 61.924 0.349 RESID 75 (V): CB 32.591 32.591 32.759 -0.168 RESID 75 (V): H 8.551 8.551 8.741 -0.190 RESID 76 (V): N 127.493 127.493 128.369 -0.876 RESID 76 (V): HA 4.660 4.660 4.152 0.508 RESID 76 (V): C 173.669 173.669 174.913 -1.244 RESID 76 (V): CA 60.899 60.899 62.394 -1.495 RESID 76 (V): CB 33.346 33.346 32.166 1.180 RESID 76 (V): H 8.804 8.804 9.010 -0.206 RESID 77 (I): N 125.646 125.646 127.146 -1.500 RESID 77 (I): HA 4.444 4.444 4.529 -0.085 RESID 77 (I): C 174.817 174.817 174.607 0.210 RESID 77 (I): CA 59.700 59.700 58.339 1.361 RESID 77 (I): CB 39.977 39.977 40.038 -0.061 RESID 77 (I): H 8.613 8.613 8.526 0.087 RESID 78 (A): N 128.691 128.691 128.839 -0.148 RESID 78 (A): HA 4.459 4.459 5.207 -0.748 RESID 78 (A): C 177.584 177.584 178.515 -0.931 RESID 78 (A): CA 52.372 52.372 50.094 2.278 RESID 78 (A): CB 19.504 19.504 19.735 -0.231 RESID 78 (A): H 8.565 8.565 7.960 0.605 RESID 79 (G): N 103.957 103.957 110.456 -6.499 RESID 79 (G): C 173.252 173.252 174.870 -1.618 RESID 79 (G): CA 45.764 45.764 46.228 -0.464 RESID 79 (G): H 9.083 9.083 8.697 0.386 RESID 80 (D): N 118.632 118.632 120.666 -2.034 RESID 80 (D): HA 4.918 4.918 4.919 -0.001 RESID 80 (D): CA 52.689 52.689 53.214 -0.525 RESID 80 (D): CB 39.118 39.118 40.797 -1.679 RESID 80 (D): H 8.695 8.695 8.263 0.432 RESID 81 (I): N 117.935 117.935 119.691 -1.756 RESID 81 (I): HA 4.179 4.179 4.238 -0.059 RESID 81 (I): C 172.890 172.890 174.572 -1.682 RESID 81 (I): CA 59.242 59.242 59.635 -0.393 RESID 81 (I): CB 39.253 39.253 40.987 -1.734 RESID 81 (I): H 6.730 6.730 7.478 -0.748 RESID 82 (W): N 123.585 123.585 124.126 -0.541 RESID 82 (W): HA 4.587 4.587 5.246 -0.659 RESID 82 (W): CA 55.386 55.386 54.738 0.648 RESID 82 (W): CB 32.147 32.147 28.613 3.534 RESID 82 (W): H 7.804 7.804 7.526 0.278 RESID 83 (P): HA 4.248 4.248 4.735 -0.487 RESID 83 (P): CA 62.712 62.712 62.453 0.259 RESID 83 (P): CB 34.011 34.011 32.690 1.321 RESID 84 (A): N 121.827 121.827 120.536 1.291 RESID 84 (A): HA 3.969 3.969 4.306 -0.337 RESID 84 (A): CA 54.183 54.183 52.818 1.365 RESID 84 (A): CB 19.404 19.404 18.660 0.744 RESID 84 (A): H 8.198 8.198 8.517 -0.319 RESID 85 (D): N 114.049 114.049 120.164 -6.115 RESID 85 (D): HA 4.301 4.301 4.383 -0.082 RESID 85 (D): C 177.428 177.428 178.088 -0.660 RESID 85 (D): CA 55.777 55.777 56.949 -1.172 RESID 85 (D): CB 40.060 40.060 40.515 -0.455 RESID 85 (D): H 8.008 8.008 8.707 -0.699 RESID 86 (V): N 116.790 116.790 119.215 -2.425 RESID 86 (V): HA 3.841 3.841 3.735 0.106 RESID 86 (V): C 176.231 176.231 178.119 -1.888 RESID 86 (V): CA 65.332 65.332 65.760 -0.428 RESID 86 (V): CB 32.123 32.123 31.165 0.958 RESID 86 (V): H 7.542 7.542 7.582 -0.040 RESID 87 (I): N 107.529 107.529 119.240 -11.711 RESID 87 (I): HA 4.638 4.638 3.772 0.866 RESID 87 (I): C 178.026 178.026 177.592 0.434 RESID 87 (I): CA 59.806 59.806 64.104 -4.298 RESID 87 (I): CB 40.742 40.742 36.648 4.094 RESID 87 (I): H 7.310 7.310 8.536 -1.226 RESID 88 (S): N 116.004 116.004 113.643 2.361 RESID 88 (S): HA 4.566 4.566 4.337 0.229 RESID 88 (S): CA 61.760 61.760 60.074 1.686 RESID 88 (S): CB 62.391 62.391 63.894 -1.503 RESID 88 (S): H 7.827 7.827 7.927 -0.100 RESID 89 (H): HA 4.572 4.572 4.357 0.215 RESID 89 (H): CA 56.789 56.789 58.923 -2.134 RESID 89 (H): CB 30.527 30.527 29.948 0.579 RESID 90 (I): N 120.579 120.579 121.006 -0.427 RESID 90 (I): HA 3.512 3.512 3.577 -0.065 RESID 90 (I): CA 65.424 65.424 65.523 -0.099 RESID 90 (I): CB 34.176 34.176 34.628 -0.452 RESID 90 (I): H 7.764 7.764 8.312 -0.548 RESID 91 (P): HA 2.942 2.942 4.289 -1.347 RESID 91 (P): C 177.032 177.032 179.115 -2.083 RESID 91 (P): CA 66.842 66.842 66.286 0.556 RESID 91 (P): CB 31.206 31.206 31.141 0.065 RESID 92 (V): N 114.379 114.379 118.517 -4.138 RESID 92 (V): HA 3.574 3.574 3.697 -0.123 RESID 92 (V): CA 65.900 65.900 66.085 -0.185 RESID 92 (V): CB 31.600 31.600 31.738 -0.137 RESID 92 (V): H 6.497 6.497 7.632 -1.135 RESID 93 (L): N 120.522 120.522 118.320 2.202 RESID 93 (L): HA 4.227 4.227 3.799 0.428 RESID 93 (L): C 180.251 180.251 178.055 2.196 RESID 93 (L): CA 57.838 57.838 57.448 0.390 RESID 93 (L): CB 43.172 43.172 41.419 1.753 RESID 93 (L): H 7.460 7.460 7.794 -0.334 RESID 94 (C): N 117.195 117.195 120.288 -3.093 RESID 94 (C): HA 3.867 3.867 4.393 -0.526 RESID 94 (C): C 176.362 176.362 176.942 -0.580 RESID 94 (C): CA 65.379 65.379 62.465 2.914 RESID 94 (C): CB 26.344 26.344 28.121 -1.777 RESID 94 (C): H 8.335 8.335 8.005 0.330 RESID 95 (E): N 120.777 120.777 119.582 1.195 RESID 95 (E): HA 4.209 4.209 4.109 0.100 RESID 95 (E): CA 59.760 59.760 58.750 1.010 RESID 95 (E): CB 29.201 29.201 29.673 -0.472 RESID 95 (E): H 8.235 8.235 8.448 -0.213 RESID 96 (D): N 120.910 120.910 117.868 3.042 RESID 96 (D): HA 4.292 4.292 4.570 -0.278 RESID 96 (D): C 177.890 177.890 177.564 0.326 RESID 96 (D): CA 57.235 57.235 56.163 1.071 RESID 96 (D): CB 40.580 40.580 40.884 -0.304 RESID 96 (D): H 8.509 8.509 7.815 0.694 RESID 97 (H): N 115.923 115.923 116.109 -0.186 RESID 97 (H): HA 4.495 4.495 4.808 -0.313 RESID 97 (H): C 173.548 173.548 175.225 -1.677 RESID 97 (H): CA 57.290 57.290 55.387 1.903 RESID 97 (H): CB 29.997 29.997 31.463 -1.466 RESID 97 (H): H 7.635 7.635 7.687 -0.052 RESID 98 (S): N 114.634 114.634 116.096 -1.462 RESID 98 (S): HA 4.489 4.489 4.137 0.352 RESID 98 (S): C 173.949 173.949 172.313 1.636 RESID 98 (S): CA 58.842 58.842 58.929 -0.087 RESID 98 (S): CB 61.396 61.396 62.082 -0.686 RESID 98 (S): H 7.888 7.888 8.353 -0.465 RESID 99 (V): N 123.090 123.090 122.385 0.705 RESID 99 (V): HA 4.721 4.721 4.404 0.317 RESID 99 (V): CA 58.978 58.978 58.345 0.633 RESID 99 (V): CB 35.228 35.228 34.715 0.513 RESID 99 (V): H 8.590 8.590 7.324 1.266 RESID 100 (P): HA 4.263 4.263 4.372 -0.109 RESID 100 (P): C 173.191 173.191 175.513 -2.322 RESID 100 (P): CA 63.427 63.427 62.565 0.862 RESID 100 (P): CB 31.863 31.863 31.318 0.545 RESID 101 (Y): N 114.702 114.702 121.955 -7.253 RESID 101 (Y): HA 5.925 5.925 5.448 0.477 RESID 101 (Y): CA 53.501 53.501 56.058 -2.557 RESID 101 (Y): CB 41.793 41.793 41.462 0.331 RESID 101 (Y): H 6.243 6.243 7.627 -1.384 RESID 102 (I): N 111.885 111.885 117.309 -5.424 RESID 102 (I): HA 4.502 4.502 4.474 0.028 RESID 102 (I): C 172.358 172.358 174.306 -1.948 RESID 102 (I): CA 55.442 55.442 60.397 -4.955 RESID 102 (I): CB 43.124 43.124 42.547 0.577 RESID 102 (I): H 7.986 7.986 8.697 -0.711 RESID 103 (F): N 122.274 122.274 128.448 -6.174 RESID 103 (F): HA 5.087 5.087 4.841 0.246 RESID 103 (F): C 176.173 176.173 174.473 1.700 RESID 103 (F): CA 56.103 56.103 57.402 -1.299 RESID 103 (F): CB 39.891 39.891 39.880 0.011 RESID 103 (F): H 8.108 8.108 8.676 -0.568 RESID 104 (I): N 114.613 114.613 122.541 -7.928 RESID 104 (I): HA 4.927 4.927 4.694 0.233 RESID 104 (I): CA 57.831 57.831 57.331 0.499 RESID 104 (I): CB 38.302 38.302 38.957 -0.655 RESID 104 (I): H 8.843 8.843 8.327 0.516 RESID 105 (P): HA 4.093 4.093 4.517 -0.424 RESID 105 (P): CA 66.439 66.439 62.635 3.804 RESID 105 (P): CB 32.879 32.879 32.935 -0.056 RESID 106 (S): N 106.896 106.896 112.151 -5.255 RESID 106 (S): HA 5.227 5.227 4.444 0.783 RESID 106 (S): CA 55.373 55.373 58.648 -3.275 RESID 106 (S): CB 64.696 64.696 63.723 0.973 RESID 106 (S): H 7.548 7.548 8.189 -0.641 RESID 107 (K): N 119.881 119.881 122.839 -2.958 RESID 107 (K): HA 4.191 4.191 3.925 0.266 RESID 107 (K): CA 58.623 58.623 60.573 -1.950 RESID 107 (K): CB 30.957 30.957 31.859 -0.902 RESID 107 (K): H 8.328 8.328 8.633 -0.305 RESID 108 (Q): N 123.720 123.720 116.913 6.807 RESID 108 (Q): HA 4.013 4.013 4.206 -0.193 RESID 108 (Q): CA 58.621 58.621 58.395 0.226 RESID 108 (Q): CB 28.331 28.331 28.076 0.255 RESID 108 (Q): H 8.543 8.543 8.387 0.156 RESID 109 (D): N 121.068 121.068 120.227 0.841 RESID 109 (D): HA 4.353 4.353 4.308 0.045 RESID 109 (D): CA 56.941 56.941 57.746 -0.805 RESID 109 (D): CB 40.403 40.403 40.454 -0.051 RESID 109 (D): H 7.998 7.998 8.668 -0.670 RESID 110 (L): N 120.670 120.670 119.675 0.995 RESID 110 (L): HA 3.967 3.967 4.176 -0.209 RESID 110 (L): C 178.753 178.753 179.374 -0.621 RESID 110 (L): CA 57.080 57.080 56.944 0.136 RESID 110 (L): CB 41.235 41.235 41.863 -0.628 RESID 110 (L): H 7.999 7.999 7.699 0.300 RESID 111 (G): N 105.512 105.512 107.160 -1.648 RESID 111 (G): C 175.517 175.517 175.015 0.502 RESID 111 (G): CA 46.745 46.745 47.495 -0.750 RESID 111 (G): H 8.012 8.012 8.035 -0.023 RESID 112 (A): N 122.891 122.891 123.740 -0.849 RESID 112 (A): HA 4.180 4.180 4.446 -0.266 RESID 112 (A): CA 53.652 53.652 53.577 0.076 RESID 112 (A): CB 18.482 18.482 18.401 0.081 RESID 112 (A): H 7.785 7.785 8.065 -0.280 RESID 113 (A): N 121.205 121.205 120.663 0.542 RESID 113 (A): HA 4.213 4.213 4.082 0.131 RESID 113 (A): CA 53.503 53.503 54.339 -0.836 RESID 113 (A): CB 18.897 18.897 19.097 -0.200 RESID 113 (A): H 7.787 7.787 7.922 -0.135 RESID 114 (G): N 104.082 104.082 103.800 0.282 RESID 114 (G): CA 44.764 44.764 44.619 0.145 RESID 114 (G): H 7.756 7.756 7.957 -0.201 RESID 115 (A): HA 4.061 4.061 4.098 -0.037 RESID 115 (A): CA 53.192 53.192 52.988 0.204 RESID 115 (A): CB 19.493 19.493 17.000 2.493 RESID 116 (T): N 116.258 116.258 111.487 4.771 RESID 116 (T): CA 57.223 57.223 60.066 -2.842 RESID 116 (T): CB 64.784 64.784 70.044 -5.260 RESID 116 (T): H 8.121 8.121 7.658 0.463 RESID 118 (R): N 122.269 122.269 120.945 1.324 RESID 118 (R): H 8.128 8.128 7.546 0.582 RESID 120 (T): N 120.171 120.171 118.296 1.875 RESID 120 (T): C 172.729 172.729 173.895 -1.166 RESID 120 (T): H 8.127 8.127 7.968 0.159 RESID 121 (S): N 115.808 115.808 114.951 0.857 RESID 121 (S): HA 4.280 4.280 4.423 -0.143 RESID 121 (S): CA 59.573 59.573 58.583 0.990 RESID 121 (S): CB 64.384 64.384 63.839 0.545 RESID 121 (S): H 7.045 7.045 8.106 -1.061 RESID 122 (V): N 115.790 115.790 118.348 -2.558 RESID 122 (V): HA 5.203 5.203 4.658 0.545 RESID 122 (V): CA 59.412 59.412 60.823 -1.411 RESID 122 (V): CB 32.729 32.729 33.248 -0.519 RESID 122 (V): H 7.082 7.082 7.623 -0.541 RESID 123 (V): N 119.313 119.313 127.615 -8.302 RESID 123 (V): HA 5.097 5.097 4.974 0.123 RESID 123 (V): C 172.990 172.990 173.472 -0.482 RESID 123 (V): CA 58.925 58.925 59.991 -1.066 RESID 123 (V): CB 35.929 35.929 35.235 0.694 RESID 123 (V): H 8.948 8.948 8.404 0.544 RESID 124 (F): N 122.616 122.616 128.773 -6.157 RESID 124 (F): HA 5.641 5.641 5.423 0.218 RESID 124 (F): C 174.686 174.686 173.121 1.565 RESID 124 (F): CA 52.579 52.579 54.478 -1.899 RESID 124 (F): CB 42.392 42.392 42.369 0.023 RESID 124 (F): H 9.065 9.065 9.136 -0.071 RESID 125 (I): N 127.599 127.599 122.677 4.922 RESID 125 (I): HA 4.268 4.268 3.985 0.283 RESID 125 (I): C 173.652 173.652 174.897 -1.245 RESID 125 (I): CA 61.605 61.605 59.820 1.785 RESID 125 (I): CB 39.533 39.533 38.861 0.672 RESID 125 (I): H 9.498 9.498 8.820 0.678 RESID 126 (V): N 126.693 126.693 124.755 1.938 RESID 126 (V): HA 4.595 4.595 4.732 -0.137 RESID 126 (V): CA 58.380 58.380 58.493 -0.113 RESID 126 (V): CB 32.597 32.597 33.321 -0.724 RESID 126 (V): H 8.169 8.169 8.601 -0.432 RESID 127 (P): HA 4.044 4.044 4.502 -0.458 RESID 127 (P): CA 63.380 63.380 63.183 0.197 RESID 127 (P): CB 31.735 31.735 32.455 -0.720 RESID 128 (G): N 108.589 108.589 106.443 2.146 RESID 128 (G): CA 45.443 45.443 45.153 0.290 RESID 128 (G): H 8.022 8.022 8.671 -0.649 RESID 129 (S): N 113.115 113.115 114.207 -1.092 RESID 129 (S): H 7.992 7.992 7.638 0.354 RESID 130 (N): N 120.738 120.738 122.622 -1.884 RESID 130 (N): C 178.419 178.419 176.498 1.921 RESID 130 (N): CA 57.337 57.337 55.766 1.571 RESID 130 (N): CB 41.958 41.958 38.206 3.752 RESID 130 (N): H 8.313 8.313 8.941 -0.628 RESID 131 (K): N 119.159 119.159 119.243 -0.084 RESID 131 (K): HA 4.021 4.021 4.308 -0.287 RESID 131 (K): CA 58.749 58.749 58.385 0.364 RESID 131 (K): CB 29.565 29.565 32.829 -3.264 RESID 131 (K): H 7.881 7.881 7.888 -0.007 RESID 132 (K): N 117.399 117.399 120.242 -2.843 RESID 132 (K): CA 58.413 58.413 58.628 -0.215 RESID 132 (K): CB 30.694 30.694 31.695 -1.001 RESID 132 (K): H 7.765 7.765 7.488 0.277 RESID 133 (K): N 119.160 119.160 117.907 1.253 RESID 133 (K): CA 58.266 58.266 58.896 -0.630 RESID 133 (K): CB 30.981 30.981 32.503 -1.522 RESID 133 (K): H 8.070 8.070 7.574 0.496 RESID 134 (D): N 120.602 120.602 116.879 3.723 RESID 134 (D): CA 55.586 55.586 53.373 2.213 RESID 134 (D): CB 41.898 41.898 41.791 0.107 RESID 134 (D): H 8.255 8.255 7.768 0.487 RESID 135 (G): N 108.785 108.785 108.101 0.684 RESID 135 (G): CA 45.536 45.536 44.559 0.977 RESID 135 (G): H 8.451 8.451 7.795 0.656 RESID 136 (K): N 120.171 120.171 121.082 -0.911 RESID 136 (K): H 8.127 8.127 8.418 -0.291 RESID 137 (N): N 118.588 118.588 120.197 -1.609 RESID 137 (N): H 8.481 8.481 8.329 0.152 RESID 138 (K): N 121.739 121.739 120.122 1.617 RESID 138 (K): HA 4.241 4.241 4.344 -0.103 RESID 138 (K): CA 56.760 56.760 57.297 -0.537 RESID 138 (K): CB 32.691 32.691 32.017 0.674 RESID 138 (K): H 8.318 8.318 8.601 -0.283 RESID 139 (E): N 120.980 120.980 120.888 0.092 RESID 139 (E): CA 57.235 57.235 59.592 -2.357 RESID 139 (E): CB 29.893 29.893 29.274 0.619 RESID 139 (E): H 8.478 8.478 8.382 0.096 RESID 142 (Y): N 119.214 119.214 121.279 -2.065 RESID 142 (Y): HA 5.023 5.023 3.783 1.240 RESID 142 (Y): C 175.419 175.419 177.223 -1.804 RESID 142 (Y): CA 57.200 57.200 61.517 -4.317 RESID 142 (Y): CB 39.165 39.165 38.266 0.899 RESID 142 (Y): H 7.992 7.992 8.347 -0.355 RESID 143 (K): N 123.500 123.500 118.464 5.036 RESID 143 (K): HA 3.628 3.628 3.545 0.083 RESID 143 (K): CA 59.619 59.619 59.155 0.464 RESID 143 (K): CB 31.869 31.869 32.152 -0.283 RESID 143 (K): H 7.377 7.377 8.205 -0.828 RESID 144 (E): N 118.669 118.669 120.973 -2.304 RESID 144 (E): HA 4.735 4.735 4.255 0.480 RESID 144 (E): CA 59.865 59.865 59.089 0.776 RESID 144 (E): CB 29.004 29.004 29.059 -0.056 RESID 144 (E): H 8.583 8.583 8.043 0.540 RESID 145 (S): N 116.081 116.081 116.456 -0.375 RESID 145 (S): HA 4.448 4.448 4.300 0.148 RESID 145 (S): CB 64.178 64.178 63.412 0.766 RESID 145 (S): H 8.117 8.117 8.018 0.099 RESID 146 (F): N 122.134 122.134 121.857 0.277 RESID 146 (F): HA 4.022 4.022 4.119 -0.097 RESID 146 (F): C 175.751 175.751 177.051 -1.300 RESID 146 (F): CA 62.159 62.159 59.184 2.975 RESID 146 (F): CB 39.533 39.533 37.938 1.595 RESID 146 (F): H 8.553 8.553 8.189 0.364 RESID 147 (N): N 117.856 117.856 117.436 0.420 RESID 147 (N): HA 4.269 4.269 4.272 -0.003 RESID 147 (N): CA 55.881 55.881 56.678 -0.797 RESID 147 (N): CB 37.663 37.663 37.974 -0.311 RESID 147 (N): H 8.809 8.809 8.663 0.146 RESID 148 (E): N 119.708 119.708 121.084 -1.376 RESID 148 (E): HA 4.021 4.021 4.038 -0.017 RESID 148 (E): CA 59.385 59.385 59.335 0.050 RESID 148 (E): CB 29.784 29.784 29.759 0.024 RESID 148 (E): H 7.778 7.778 7.806 -0.028 RESID 149 (V): N 119.680 119.680 120.052 -0.372 RESID 149 (V): HA 3.556 3.556 3.656 -0.100 RESID 149 (V): CA 66.625 66.625 67.035 -0.410 RESID 149 (V): CB 31.368 31.368 31.961 -0.593 RESID 149 (V): H 8.023 8.023 8.054 -0.031 RESID 150 (V): N 119.684 119.684 116.484 3.200 RESID 150 (V): HA 3.163 3.163 3.733 -0.570 RESID 150 (V): C 177.270 177.270 177.913 -0.643 RESID 150 (V): CA 67.984 67.984 66.007 1.977 RESID 150 (V): CB 30.848 30.848 31.114 -0.267 RESID 150 (V): H 8.480 8.480 8.532 -0.052 RESID 151 (K): N 118.648 118.648 120.542 -1.894 RESID 151 (K): HA 4.027 4.027 4.016 0.011 RESID 151 (K): CA 59.691 59.691 59.147 0.544 RESID 151 (K): CB 32.346 32.346 31.713 0.633 RESID 151 (K): H 7.584 7.584 7.995 -0.411 RESID 152 (E): N 120.177 120.177 119.910 0.267 RESID 152 (E): HA 4.046 4.046 4.026 0.020 RESID 152 (E): CA 59.932 59.932 59.489 0.443 RESID 152 (E): CB 29.663 29.663 29.678 -0.015 RESID 152 (E): H 7.528 7.528 7.819 -0.291 RESID 153 (V): N 120.413 120.413 119.557 0.856 RESID 153 (V): HA 3.421 3.421 3.801 -0.380 RESID 153 (V): CA 67.196 67.196 66.058 1.138 RESID 153 (V): CB 31.600 31.600 31.166 0.434 RESID 153 (V): H 8.665 8.665 7.827 0.838 RESID 154 (Q): N 118.232 118.232 118.755 -0.523 RESID 154 (Q): HA 3.982 3.982 4.032 -0.050 RESID 154 (Q): CA 59.651 59.651 58.349 1.302 RESID 154 (Q): CB 28.478 28.478 29.073 -0.595 RESID 154 (Q): H 8.950 8.950 8.063 0.887 RESID 155 (A): N 120.568 120.568 122.312 -1.744 RESID 155 (A): HA 4.223 4.223 4.217 0.006 RESID 155 (A): CA 55.071 55.071 53.467 1.604 RESID 155 (A): CB 17.952 17.952 19.337 -1.385 RESID 155 (A): H 7.486 7.486 7.886 -0.400 N HA C CA CB H RESID 38 (K): ----- -0.109 0.634 1.127 1.137 ----- RESID 39 (L): 1.066 0.220 -0.191 -1.218 -1.005 -0.282 RESID 40 (N): 1.897 -0.336 -1.575 1.562 2.464 1.453 RESID 41 (K): -5.110 -0.087 0.121 1.030 0.494 -0.301 RESID 42 (K): -0.538 0.011 1.041 0.690 1.232 -0.707 RESID 43 (V): 2.847 -0.590 ----- 0.409 -0.092 1.055 RESID 44 (L): -2.114 -0.274 ----- 0.372 -0.383 0.094 RESID 45 (K): 1.295 -0.008 ----- 0.810 0.925 -0.395 RESID 46 (T): -1.291 0.447 -0.650 ----- -0.543 -0.317 RESID 47 (V): 0.677 -0.811 ----- 1.564 -0.264 0.431 RESID 48 (K): 2.946 0.192 0.818 0.861 0.365 0.093 RESID 49 (K): 0.507 -0.179 ----- 1.149 0.847 0.081 RESID 50 (A): -0.153 -0.541 ----- 0.023 0.976 0.391 RESID 51 (S): 2.575 0.628 2.598 0.367 -0.440 0.352 RESID 52 (K): 5.329 -0.045 0.379 0.917 -0.561 0.024 RESID 53 (A): -0.775 -0.026 -1.951 -0.249 0.345 -0.399 RESID 54 (K): -4.563 0.137 ----- 0.164 -1.537 0.111 RESID 55 (N): 0.678 0.412 -0.665 -0.931 0.892 0.352 RESID 56 (V): -4.749 0.848 1.562 -0.009 0.529 0.105 RESID 57 (K): -0.119 -0.017 1.230 0.386 -2.900 0.407 RESID 58 (R): 2.694 -0.248 0.186 1.013 0.864 0.372 RESID 59 (G): -0.796 ----- ----- -0.083 ----- -0.656 RESID 60 (V): -2.474 -0.428 -0.328 2.523 0.060 -0.348 RESID 61 (K): -1.393 -0.153 1.753 1.123 0.449 -0.448 RESID 62 (E): -1.729 -0.190 ----- -0.262 0.488 0.727 RESID 63 (V): 3.517 0.821 ----- 2.337 0.521 0.387 RESID 64 (V): -2.511 -0.108 -0.515 0.915 0.492 0.567 RESID 65 (K): -1.382 -0.001 ----- 0.810 0.832 -0.293 RESID 66 (A): -1.954 0.017 0.018 -0.042 1.165 -0.437 RESID 67 (L): -0.847 -0.004 ----- 0.077 1.546 0.698 RESID 68 (R): -1.948 -0.161 ----- 0.582 -0.405 0.299 RESID 69 (K): 0.759 0.001 -0.926 -0.360 -0.676 -0.246 RESID 70 (G): 0.956 ----- ----- 0.235 ----- -0.584 RESID 71 (E): 2.587 -0.451 -0.595 1.903 -1.258 -0.221 RESID 72 (K): -2.827 0.665 -0.623 -3.216 2.748 0.793 RESID 73 (G): -5.334 ----- -1.835 1.503 ----- -1.077 RESID 74 (L): 3.679 0.233 -1.752 1.001 3.036 0.767 RESID 75 (V): 7.621 0.319 -0.755 0.349 -0.168 -0.190 RESID 76 (V): -0.876 0.508 -1.244 -1.495 1.180 -0.206 RESID 77 (I): -1.500 -0.085 0.210 1.361 -0.061 0.087 RESID 78 (A): -0.148 -0.748 -0.931 2.278 -0.231 0.605 RESID 79 (G): -6.499 ----- -1.618 -0.464 ----- 0.386 RESID 80 (D): -2.034 -0.001 ----- -0.525 -1.679 0.432 RESID 81 (I): -1.756 -0.059 -1.682 -0.393 -1.734 -0.748 RESID 82 (W): -0.541 -0.659 ----- 0.648 3.534 0.278 RESID 83 (P): ----- -0.487 ----- 0.259 1.321 ----- RESID 84 (A): 1.291 -0.337 ----- 1.365 0.744 -0.319 RESID 85 (D): -6.115 -0.082 -0.660 -1.172 -0.455 -0.699 RESID 86 (V): -2.425 0.106 -1.888 -0.428 0.958 -0.040 RESID 87 (I): -11.711 0.866 0.434 -4.298 4.094 -1.226 RESID 88 (S): 2.361 0.229 ----- 1.686 -1.503 -0.100 RESID 89 (H): ----- 0.215 ----- -2.134 0.579 ----- RESID 90 (I): -0.427 -0.065 ----- -0.099 -0.452 -0.548 RESID 91 (P): ----- -1.347 -2.083 0.556 0.065 ----- RESID 92 (V): -4.138 -0.123 ----- -0.185 -0.137 -1.135 RESID 93 (L): 2.202 0.428 2.196 0.390 1.753 -0.334 RESID 94 (C): -3.093 -0.526 -0.580 2.914 -1.777 0.330 RESID 95 (E): 1.195 0.100 ----- 1.010 -0.472 -0.213 RESID 96 (D): 3.042 -0.278 0.326 1.071 -0.304 0.694 RESID 97 (H): -0.186 -0.313 -1.677 1.903 -1.466 -0.052 RESID 98 (S): -1.462 0.352 1.636 -0.087 -0.686 -0.465 RESID 99 (V): 0.705 0.317 ----- 0.633 0.513 1.266 RESID 100 (P): ----- -0.109 -2.322 0.862 0.545 ----- RESID 101 (Y): -7.253 0.477 ----- -2.557 0.331 -1.384 RESID 102 (I): -5.424 0.028 -1.948 -4.955 0.577 -0.711 RESID 103 (F): -6.174 0.246 1.700 -1.299 0.011 -0.568 RESID 104 (I): -7.928 0.233 ----- 0.499 -0.655 0.516 RESID 105 (P): ----- -0.424 ----- 3.804 -0.056 ----- RESID 106 (S): -5.255 0.783 ----- -3.275 0.973 -0.641 RESID 107 (K): -2.958 0.266 ----- -1.950 -0.902 -0.305 RESID 108 (Q): 6.807 -0.193 ----- 0.226 0.255 0.156 RESID 109 (D): 0.841 0.045 ----- -0.805 -0.051 -0.670 RESID 110 (L): 0.995 -0.209 -0.621 0.136 -0.628 0.300 RESID 111 (G): -1.648 ----- 0.502 -0.750 ----- -0.023 RESID 112 (A): -0.849 -0.266 ----- 0.076 0.081 -0.280 RESID 113 (A): 0.542 0.131 ----- -0.836 -0.200 -0.135 RESID 114 (G): 0.282 ----- ----- 0.145 ----- -0.201 RESID 115 (A): ----- -0.037 ----- 0.204 2.493 ----- RESID 116 (T): 4.771 ----- ----- -2.842 -5.260 0.463 RESID 118 (R): 1.324 ----- ----- ----- ----- 0.582 RESID 120 (T): 1.875 ----- -1.166 ----- ----- 0.159 RESID 121 (S): 0.857 -0.143 ----- 0.990 0.545 -1.061 RESID 122 (V): -2.558 0.545 ----- -1.411 -0.519 -0.541 RESID 123 (V): -8.302 0.123 -0.482 -1.066 0.694 0.544 RESID 124 (F): -6.157 0.218 1.565 -1.899 0.023 -0.071 RESID 125 (I): 4.922 0.283 -1.245 1.785 0.672 0.678 RESID 126 (V): 1.938 -0.137 ----- -0.113 -0.724 -0.432 RESID 127 (P): ----- -0.458 ----- 0.197 -0.720 ----- RESID 128 (G): 2.146 ----- ----- 0.290 ----- -0.649 RESID 129 (S): -1.092 ----- ----- ----- ----- 0.354 RESID 130 (N): -1.884 ----- 1.921 1.571 3.752 -0.628 RESID 131 (K): -0.084 -0.287 ----- 0.364 -3.264 -0.007 RESID 132 (K): -2.843 ----- ----- -0.215 -1.001 0.277 RESID 133 (K): 1.253 ----- ----- -0.630 -1.522 0.496 RESID 134 (D): 3.723 ----- ----- 2.213 0.107 0.487 RESID 135 (G): 0.684 ----- ----- 0.977 ----- 0.656 RESID 136 (K): -0.911 ----- ----- ----- ----- -0.291 RESID 137 (N): -1.609 ----- ----- ----- ----- 0.152 RESID 138 (K): 1.617 -0.103 ----- -0.537 0.674 -0.283 RESID 139 (E): 0.092 ----- ----- -2.357 0.619 0.096 RESID 142 (Y): -2.065 1.240 -1.804 -4.317 0.899 -0.355 RESID 143 (K): 5.036 0.083 ----- 0.464 -0.283 -0.828 RESID 144 (E): -2.304 0.480 ----- 0.776 -0.056 0.540 RESID 145 (S): -0.375 0.148 ----- ----- 0.766 0.099 RESID 146 (F): 0.277 -0.097 -1.300 2.975 1.595 0.364 RESID 147 (N): 0.420 -0.003 ----- -0.797 -0.311 0.146 RESID 148 (E): -1.376 -0.017 ----- 0.050 0.024 -0.028 RESID 149 (V): -0.372 -0.100 ----- -0.410 -0.593 -0.031 RESID 150 (V): 3.200 -0.570 -0.643 1.977 -0.267 -0.052 RESID 151 (K): -1.894 0.011 ----- 0.544 0.633 -0.411 RESID 152 (E): 0.267 0.020 ----- 0.443 -0.015 -0.291 RESID 153 (V): 0.856 -0.380 ----- 1.138 0.434 0.838 RESID 154 (Q): -0.523 -0.050 ----- 1.302 -0.595 0.887 RESID 155 (A): -1.744 0.006 ----- 1.604 -1.385 -0.400 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 107 Average Difference: 0.567 +/- 3.205 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 112 Average Difference: -0.027 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 51 Average Difference: 0.302 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 107 Average Difference: -0.157 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 101 Average Difference: -0.135 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 107 Average Difference: 0.025 +/- 0.545 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 123.101 0.934 RESID 37 (K): HA 4.064 4.064 4.143 -0.079 RESID 37 (K): H 7.786 7.786 8.653 -0.867 RESID 38 (K): HA 4.026 4.026 4.246 -0.220 RESID 38 (K): C 179.176 179.176 178.109 1.067 RESID 38 (K): CA 59.781 59.781 57.915 1.866 RESID 38 (K): CB 32.626 32.626 31.515 1.111 RESID 39 (L): N 122.003 122.003 121.904 0.099 RESID 39 (L): HA 4.159 4.159 3.973 0.186 RESID 39 (L): C 178.232 178.232 178.542 -0.310 RESID 39 (L): CA 57.470 57.470 58.642 -1.172 RESID 39 (L): CB 40.343 40.343 41.560 -1.217 RESID 39 (L): H 7.877 7.877 7.890 -0.013 RESID 40 (N): N 118.692 118.692 115.995 2.697 RESID 40 (N): HA 3.997 3.997 4.317 -0.320 RESID 40 (N): C 176.054 176.054 177.141 -1.087 RESID 40 (N): CA 57.622 57.622 56.391 1.232 RESID 40 (N): CB 40.113 40.113 38.168 1.945 RESID 40 (N): H 9.313 9.313 7.785 1.528 RESID 41 (K): N 115.497 115.497 119.732 -4.235 RESID 41 (K): HA 3.928 3.928 3.962 -0.034 RESID 41 (K): C 179.133 179.133 179.041 0.092 RESID 41 (K): CA 59.909 59.909 58.937 0.972 RESID 41 (K): CB 32.256 32.256 31.796 0.460 RESID 41 (K): H 7.230 7.230 7.626 -0.396 RESID 42 (K): N 118.961 118.961 119.845 -0.884 RESID 42 (K): HA 4.040 4.040 3.969 0.071 RESID 42 (K): C 180.272 180.272 179.169 1.103 RESID 42 (K): CA 59.988 59.988 59.423 0.565 RESID 42 (K): CB 33.462 33.462 32.149 1.313 RESID 42 (K): H 7.367 7.367 7.908 -0.541 RESID 43 (V): N 122.400 122.400 120.191 2.209 RESID 43 (V): HA 3.303 3.303 3.759 -0.456 RESID 43 (V): CA 67.430 67.430 67.152 0.278 RESID 43 (V): CB 31.374 31.374 31.724 -0.350 RESID 43 (V): H 9.215 9.215 7.964 1.251 RESID 44 (L): N 119.626 119.626 120.660 -1.034 RESID 44 (L): HA 3.833 3.833 3.902 -0.069 RESID 44 (L): CA 58.453 58.453 58.053 0.400 RESID 44 (L): CB 41.171 41.171 41.507 -0.336 RESID 44 (L): H 8.471 8.471 8.172 0.299 RESID 45 (K): N 119.761 119.761 118.779 0.982 RESID 45 (K): HA 4.026 4.026 3.950 0.076 RESID 45 (K): CA 59.919 59.919 59.939 -0.020 RESID 45 (K): CB 32.430 32.430 32.245 0.186 RESID 45 (K): H 7.883 7.883 8.243 -0.360 RESID 46 (T): N 116.469 116.469 116.694 -0.225 RESID 46 (T): HA 4.339 4.339 3.586 0.753 RESID 46 (T): C 175.987 175.987 176.358 -0.371 RESID 46 (T): CB 68.013 68.013 67.881 0.132 RESID 46 (T): H 7.805 7.805 7.944 -0.139 RESID 47 (V): N 121.907 121.907 121.851 0.056 RESID 47 (V): HA 3.232 3.232 3.985 -0.753 RESID 47 (V): CA 67.331 67.331 66.105 1.226 RESID 47 (V): CB 31.438 31.438 31.776 -0.338 RESID 47 (V): H 8.782 8.782 8.616 0.166 RESID 48 (K): N 122.393 122.393 119.740 2.653 RESID 48 (K): HA 4.258 4.258 4.060 0.198 RESID 48 (K): C 179.808 179.808 178.943 0.865 RESID 48 (K): CA 59.999 59.999 59.223 0.776 RESID 48 (K): CB 32.553 32.553 32.020 0.534 RESID 48 (K): H 8.171 8.171 8.048 0.123 RESID 49 (K): N 118.852 118.852 118.682 0.170 RESID 49 (K): HA 3.973 3.973 4.208 -0.235 RESID 49 (K): CA 59.811 59.811 58.915 0.896 RESID 49 (K): CB 33.389 33.389 32.593 0.796 RESID 49 (K): H 7.941 7.941 7.988 -0.047 RESID 50 (A): N 122.047 122.047 122.858 -0.811 RESID 50 (A): HA 3.496 3.496 4.356 -0.860 RESID 50 (A): CA 54.709 54.709 55.134 -0.425 RESID 50 (A): CB 18.917 18.917 18.151 0.766 RESID 50 (A): H 8.544 8.544 8.308 0.236 RESID 51 (S): N 116.561 116.561 114.274 2.287 RESID 51 (S): HA 4.730 4.730 4.200 0.530 RESID 51 (S): C 178.560 178.560 177.024 1.536 RESID 51 (S): CA 61.680 61.680 61.481 0.199 RESID 51 (S): CB 62.551 62.551 62.918 -0.367 RESID 51 (S): H 8.551 8.551 8.345 0.205 RESID 52 (K): N 124.890 124.890 122.878 2.012 RESID 52 (K): HA 4.072 4.072 4.133 -0.061 RESID 52 (K): C 177.377 177.377 177.785 -0.408 RESID 52 (K): CA 58.931 58.931 58.280 0.651 RESID 52 (K): CB 31.961 31.961 31.995 -0.034 RESID 52 (K): H 7.578 7.578 7.744 -0.166 RESID 53 (A): N 118.628 118.628 118.399 0.229 RESID 53 (A): HA 4.285 4.285 4.348 -0.063 RESID 53 (A): C 175.061 175.061 176.612 -1.551 RESID 53 (A): CA 51.822 51.822 51.689 0.133 RESID 53 (A): CB 19.390 19.390 19.124 0.266 RESID 53 (A): H 7.112 7.112 7.478 -0.366 RESID 54 (K): N 111.984 111.984 116.386 -4.402 RESID 54 (K): HA 4.026 4.026 4.007 0.019 RESID 54 (K): CA 57.222 57.222 57.151 0.071 RESID 54 (K): CB 28.387 28.387 30.447 -2.060 RESID 54 (K): H 7.653 7.653 7.864 -0.211 RESID 55 (N): N 116.088 116.088 113.748 2.340 RESID 55 (N): HA 5.102 5.102 4.652 0.450 RESID 55 (N): C 172.975 172.975 174.792 -1.817 RESID 55 (N): CA 51.215 51.215 53.868 -2.653 RESID 55 (N): CB 40.316 40.316 39.620 0.696 RESID 55 (N): H 8.118 8.118 7.869 0.249 RESID 56 (V): N 114.959 114.959 120.542 -5.583 RESID 56 (V): HA 4.938 4.938 3.909 1.029 RESID 56 (V): C 175.409 175.409 174.462 0.947 RESID 56 (V): CA 60.901 60.901 61.364 -0.463 RESID 56 (V): CB 35.368 35.368 33.462 1.906 RESID 56 (V): H 7.628 7.628 7.630 -0.002 RESID 57 (K): N 126.485 126.485 125.850 0.635 RESID 57 (K): HA 4.712 4.712 4.552 0.160 RESID 57 (K): C 175.394 175.394 174.465 0.929 RESID 57 (K): CA 54.485 54.485 54.166 0.319 RESID 57 (K): CB 33.669 33.669 36.306 -2.636 RESID 57 (K): H 8.987 8.987 8.494 0.493 RESID 58 (R): N 122.011 122.011 119.294 2.717 RESID 58 (R): HA 4.837 4.837 5.119 -0.282 RESID 58 (R): C 175.930 175.930 175.591 0.339 RESID 58 (R): CA 55.872 55.872 55.212 0.660 RESID 58 (R): CB 33.513 33.513 32.928 0.585 RESID 58 (R): H 9.024 9.024 8.505 0.519 RESID 59 (G): N 111.007 111.007 112.686 -1.679 RESID 59 (G): CA 44.790 44.790 44.976 -0.186 RESID 59 (G): H 8.315 8.315 9.013 -0.698 RESID 60 (V): N 119.423 119.423 122.325 -2.902 RESID 60 (V): HA 3.156 3.156 3.612 -0.456 RESID 60 (V): C 176.562 176.562 176.928 -0.366 RESID 60 (V): CA 68.037 68.037 65.499 2.538 RESID 60 (V): CB 32.050 32.050 31.960 0.090 RESID 60 (V): H 8.152 8.152 8.447 -0.295 RESID 61 (K): N 117.316 117.316 117.716 -0.400 RESID 61 (K): HA 3.919 3.919 4.006 -0.087 RESID 61 (K): C 180.130 180.130 178.668 1.462 RESID 61 (K): CA 60.157 60.157 59.684 0.473 RESID 61 (K): CB 32.041 32.041 31.912 0.129 RESID 61 (K): H 8.156 8.156 8.603 -0.447 RESID 62 (E): N 117.535 117.535 119.514 -1.979 RESID 62 (E): HA 3.961 3.961 4.162 -0.201 RESID 62 (E): CA 58.787 58.787 59.062 -0.275 RESID 62 (E): CB 29.843 29.843 29.360 0.482 RESID 62 (E): H 8.531 8.531 7.785 0.746 RESID 63 (V): N 120.589 120.589 117.615 2.974 RESID 63 (V): HA 3.498 3.498 2.621 0.877 RESID 63 (V): CA 68.099 68.099 65.501 2.598 RESID 63 (V): CB 31.376 31.376 30.314 1.062 RESID 63 (V): H 8.255 8.255 7.941 0.314 RESID 64 (V): N 118.570 118.570 121.479 -2.909 RESID 64 (V): HA 3.359 3.359 3.533 -0.174 RESID 64 (V): C 177.549 177.549 178.136 -0.587 RESID 64 (V): CA 67.456 67.456 66.897 0.560 RESID 64 (V): CB 31.233 31.233 30.729 0.504 RESID 64 (V): H 8.535 8.535 8.004 0.531 RESID 65 (K): N 117.926 117.926 119.508 -1.582 RESID 65 (K): HA 3.875 3.875 3.870 0.005 RESID 65 (K): CA 59.811 59.811 59.574 0.237 RESID 65 (K): CB 32.715 32.715 32.064 0.651 RESID 65 (K): H 7.538 7.538 7.835 -0.297 RESID 66 (A): N 120.475 120.475 122.522 -2.047 RESID 66 (A): HA 4.071 4.071 4.067 0.004 RESID 66 (A): C 179.596 179.596 179.478 0.118 RESID 66 (A): CA 55.051 55.051 55.143 -0.092 RESID 66 (A): CB 18.901 18.901 18.024 0.877 RESID 66 (A): H 7.496 7.496 8.238 -0.742 RESID 67 (L): N 119.357 119.357 120.056 -0.699 RESID 67 (L): HA 3.854 3.854 3.881 -0.027 RESID 67 (L): CA 57.859 57.859 57.737 0.122 RESID 67 (L): CB 42.442 42.442 40.920 1.522 RESID 67 (L): H 8.376 8.376 7.790 0.586 RESID 68 (R): N 116.045 116.045 117.656 -1.611 RESID 68 (R): HA 3.802 3.802 3.921 -0.119 RESID 68 (R): CA 59.306 59.306 58.604 0.702 RESID 68 (R): CB 29.759 29.759 30.101 -0.342 RESID 68 (R): H 8.091 8.091 7.844 0.247 RESID 69 (K): N 117.845 117.845 116.586 1.259 RESID 69 (K): HA 4.255 4.255 4.317 -0.062 RESID 69 (K): C 176.831 176.831 177.575 -0.744 RESID 69 (K): CA 56.548 56.548 56.489 0.059 RESID 69 (K): CB 32.710 32.710 33.425 -0.715 RESID 69 (K): H 7.616 7.616 7.829 -0.213 RESID 70 (G): N 106.783 106.783 106.514 0.269 RESID 70 (G): CA 45.537 45.537 45.435 0.102 RESID 70 (G): H 7.739 7.739 8.396 -0.657 RESID 71 (E): N 119.424 119.424 118.824 0.600 RESID 71 (E): HA 4.226 4.226 4.395 -0.169 RESID 71 (E): C 175.400 175.400 176.416 -1.016 RESID 71 (E): CA 57.414 57.414 55.612 1.802 RESID 71 (E): CB 29.442 29.442 29.659 -0.217 RESID 71 (E): H 7.698 7.698 7.910 -0.212 RESID 72 (K): N 118.290 118.290 121.369 -3.079 RESID 72 (K): HA 4.903 4.903 4.176 0.727 RESID 72 (K): C 175.809 175.809 176.390 -0.581 RESID 72 (K): CA 53.791 53.791 57.730 -3.939 RESID 72 (K): CB 34.781 34.781 32.609 2.172 RESID 72 (K): H 8.223 8.223 7.685 0.538 RESID 73 (G): N 104.682 104.682 111.445 -6.763 RESID 73 (G): C 171.884 171.884 173.575 -1.691 RESID 73 (G): CA 46.360 46.360 45.048 1.312 RESID 73 (G): H 7.217 7.217 8.269 -1.052 RESID 74 (L): N 125.372 125.372 122.278 3.094 RESID 74 (L): HA 4.994 4.994 4.843 0.151 RESID 74 (L): C 174.380 174.380 176.032 -1.652 RESID 74 (L): CA 54.363 54.363 53.400 0.963 RESID 74 (L): CB 47.028 47.028 43.077 3.951 RESID 74 (L): H 8.945 8.945 8.104 0.841 RESID 75 (V): N 130.967 130.967 125.326 5.641 RESID 75 (V): HA 4.644 4.644 4.172 0.472 RESID 75 (V): C 173.667 173.667 174.343 -0.676 RESID 75 (V): CA 62.273 62.273 62.516 -0.243 RESID 75 (V): CB 32.591 32.591 32.609 -0.018 RESID 75 (V): H 8.551 8.551 9.003 -0.452 RESID 76 (V): N 127.493 127.493 127.599 -0.106 RESID 76 (V): HA 4.660 4.660 4.295 0.365 RESID 76 (V): C 173.669 173.669 174.816 -1.147 RESID 76 (V): CA 60.899 60.899 61.103 -0.204 RESID 76 (V): CB 33.346 33.346 32.471 0.875 RESID 76 (V): H 8.804 8.804 9.001 -0.197 RESID 77 (I): N 125.646 125.646 127.060 -1.414 RESID 77 (I): HA 4.444 4.444 4.454 -0.010 RESID 77 (I): C 174.817 174.817 174.606 0.211 RESID 77 (I): CA 59.700 59.700 58.360 1.340 RESID 77 (I): CB 39.977 39.977 39.475 0.502 RESID 77 (I): H 8.613 8.613 8.556 0.057 RESID 78 (A): N 128.691 128.691 128.946 -0.255 RESID 78 (A): HA 4.459 4.459 5.446 -0.987 RESID 78 (A): C 177.584 177.584 178.671 -1.087 RESID 78 (A): CA 52.372 52.372 49.943 2.429 RESID 78 (A): CB 19.504 19.504 19.718 -0.214 RESID 78 (A): H 8.565 8.565 8.000 0.565 RESID 79 (G): N 103.957 103.957 110.801 -6.844 RESID 79 (G): C 173.252 173.252 175.235 -1.983 RESID 79 (G): CA 45.764 45.764 46.618 -0.854 RESID 79 (G): H 9.083 9.083 9.187 -0.104 RESID 80 (D): N 118.632 118.632 120.867 -2.235 RESID 80 (D): HA 4.918 4.918 4.879 0.039 RESID 80 (D): CA 52.689 52.689 53.731 -1.042 RESID 80 (D): CB 39.118 39.118 40.142 -1.024 RESID 80 (D): H 8.695 8.695 8.507 0.188 RESID 81 (I): N 117.935 117.935 120.056 -2.121 RESID 81 (I): HA 4.179 4.179 4.195 -0.016 RESID 81 (I): C 172.890 172.890 174.636 -1.746 RESID 81 (I): CA 59.242 59.242 59.008 0.234 RESID 81 (I): CB 39.253 39.253 40.885 -1.632 RESID 81 (I): H 6.730 6.730 7.300 -0.570 RESID 82 (W): N 123.585 123.585 124.502 -0.917 RESID 82 (W): HA 4.587 4.587 5.287 -0.700 RESID 82 (W): CA 55.386 55.386 53.813 1.573 RESID 82 (W): CB 32.147 32.147 28.286 3.861 RESID 82 (W): H 7.804 7.804 7.376 0.428 RESID 83 (P): HA 4.248 4.248 4.687 -0.439 RESID 83 (P): CA 62.712 62.712 62.556 0.157 RESID 83 (P): CB 34.011 34.011 32.406 1.605 RESID 84 (A): N 121.827 121.827 120.716 1.111 RESID 84 (A): HA 3.969 3.969 4.334 -0.365 RESID 84 (A): CA 54.183 54.183 52.808 1.375 RESID 84 (A): CB 19.404 19.404 18.753 0.651 RESID 84 (A): H 8.198 8.198 8.567 -0.369 RESID 85 (D): N 114.049 114.049 120.463 -6.414 RESID 85 (D): HA 4.301 4.301 4.368 -0.067 RESID 85 (D): C 177.428 177.428 178.092 -0.664 RESID 85 (D): CA 55.777 55.777 57.261 -1.484 RESID 85 (D): CB 40.060 40.060 39.946 0.114 RESID 85 (D): H 8.008 8.008 8.776 -0.768 RESID 86 (V): N 116.790 116.790 116.540 0.250 RESID 86 (V): HA 3.841 3.841 3.822 0.019 RESID 86 (V): C 176.231 176.231 177.346 -1.115 RESID 86 (V): CA 65.332 65.332 64.911 0.421 RESID 86 (V): CB 32.123 32.123 30.688 1.435 RESID 86 (V): H 7.542 7.542 7.404 0.138 RESID 87 (I): N 107.529 107.529 120.040 -12.511 RESID 87 (I): HA 4.638 4.638 3.777 0.861 RESID 87 (I): C 178.026 178.026 177.489 0.537 RESID 87 (I): CA 59.806 59.806 65.092 -5.286 RESID 87 (I): CB 40.742 40.742 37.512 3.230 RESID 87 (I): H 7.310 7.310 8.551 -1.241 RESID 88 (S): N 116.004 116.004 112.646 3.358 RESID 88 (S): HA 4.566 4.566 4.393 0.173 RESID 88 (S): CA 61.760 61.760 60.044 1.716 RESID 88 (S): CB 62.391 62.391 63.960 -1.569 RESID 88 (S): H 7.827 7.827 7.901 -0.074 RESID 89 (H): HA 4.572 4.572 4.441 0.131 RESID 89 (H): CA 56.789 56.789 59.050 -2.261 RESID 89 (H): CB 30.527 30.527 30.213 0.314 RESID 90 (I): N 120.579 120.579 120.856 -0.277 RESID 90 (I): HA 3.512 3.512 3.346 0.166 RESID 90 (I): CA 65.424 65.424 66.870 -1.446 RESID 90 (I): CB 34.176 34.176 35.770 -1.595 RESID 90 (I): H 7.764 7.764 8.168 -0.404 RESID 91 (P): HA 2.942 2.942 4.197 -1.255 RESID 91 (P): C 177.032 177.032 178.595 -1.563 RESID 91 (P): CA 66.842 66.842 66.109 0.733 RESID 91 (P): CB 31.206 31.206 31.035 0.171 RESID 92 (V): N 114.379 114.379 118.624 -4.245 RESID 92 (V): HA 3.574 3.574 3.648 -0.074 RESID 92 (V): CA 65.900 65.900 66.047 -0.147 RESID 92 (V): CB 31.600 31.600 31.757 -0.157 RESID 92 (V): H 6.497 6.497 7.592 -1.095 RESID 93 (L): N 120.522 120.522 117.963 2.559 RESID 93 (L): HA 4.227 4.227 3.930 0.297 RESID 93 (L): C 180.251 180.251 178.380 1.871 RESID 93 (L): CA 57.838 57.838 57.310 0.528 RESID 93 (L): CB 43.172 43.172 40.928 2.244 RESID 93 (L): H 7.460 7.460 7.649 -0.189 RESID 94 (C): N 117.195 117.195 120.276 -3.081 RESID 94 (C): HA 3.867 3.867 4.327 -0.460 RESID 94 (C): C 176.362 176.362 176.795 -0.433 RESID 94 (C): CA 65.379 65.379 62.513 2.866 RESID 94 (C): CB 26.344 26.344 27.633 -1.289 RESID 94 (C): H 8.335 8.335 7.894 0.441 RESID 95 (E): N 120.777 120.777 118.482 2.295 RESID 95 (E): HA 4.209 4.209 4.088 0.121 RESID 95 (E): CA 59.760 59.760 58.521 1.239 RESID 95 (E): CB 29.201 29.201 29.708 -0.507 RESID 95 (E): H 8.235 8.235 8.284 -0.049 RESID 96 (D): N 120.910 120.910 118.289 2.621 RESID 96 (D): HA 4.292 4.292 4.402 -0.110 RESID 96 (D): C 177.890 177.890 177.548 0.342 RESID 96 (D): CA 57.235 57.235 56.042 1.193 RESID 96 (D): CB 40.580 40.580 40.979 -0.399 RESID 96 (D): H 8.509 8.509 7.580 0.929 RESID 97 (H): N 115.923 115.923 114.553 1.370 RESID 97 (H): HA 4.495 4.495 4.834 -0.339 RESID 97 (H): C 173.548 173.548 175.103 -1.555 RESID 97 (H): CA 57.290 57.290 55.906 1.384 RESID 97 (H): CB 29.997 29.997 31.964 -1.967 RESID 97 (H): H 7.635 7.635 7.619 0.016 RESID 98 (S): N 114.634 114.634 115.766 -1.132 RESID 98 (S): HA 4.489 4.489 4.086 0.403 RESID 98 (S): C 173.949 173.949 172.203 1.746 RESID 98 (S): CA 58.842 58.842 59.256 -0.414 RESID 98 (S): CB 61.396 61.396 62.474 -1.078 RESID 98 (S): H 7.888 7.888 8.300 -0.412 RESID 99 (V): N 123.090 123.090 123.779 -0.689 RESID 99 (V): HA 4.721 4.721 4.296 0.425 RESID 99 (V): CA 58.978 58.978 58.908 0.070 RESID 99 (V): CB 35.228 35.228 35.639 -0.411 RESID 99 (V): H 8.590 8.590 7.537 1.053 RESID 100 (P): HA 4.263 4.263 4.278 -0.015 RESID 100 (P): C 173.191 173.191 175.304 -2.113 RESID 100 (P): CA 63.427 63.427 62.693 0.734 RESID 100 (P): CB 31.863 31.863 31.244 0.620 RESID 101 (Y): N 114.702 114.702 122.574 -7.872 RESID 101 (Y): HA 5.925 5.925 5.273 0.652 RESID 101 (Y): CA 53.501 53.501 56.296 -2.795 RESID 101 (Y): CB 41.793 41.793 41.374 0.419 RESID 101 (Y): H 6.243 6.243 7.550 -1.307 RESID 102 (I): N 111.885 111.885 118.480 -6.595 RESID 102 (I): HA 4.502 4.502 4.386 0.116 RESID 102 (I): C 172.358 172.358 174.420 -2.062 RESID 102 (I): CA 55.442 55.442 60.413 -4.971 RESID 102 (I): CB 43.124 43.124 42.366 0.758 RESID 102 (I): H 7.986 7.986 8.396 -0.410 RESID 103 (F): N 122.274 122.274 126.295 -4.021 RESID 103 (F): HA 5.087 5.087 4.950 0.137 RESID 103 (F): C 176.173 176.173 175.637 0.536 RESID 103 (F): CA 56.103 56.103 57.571 -1.468 RESID 103 (F): CB 39.891 39.891 39.890 0.001 RESID 103 (F): H 8.108 8.108 8.676 -0.568 RESID 104 (I): N 114.613 114.613 119.360 -4.747 RESID 104 (I): HA 4.927 4.927 4.904 0.023 RESID 104 (I): CA 57.831 57.831 58.050 -0.219 RESID 104 (I): CB 38.302 38.302 39.712 -1.410 RESID 104 (I): H 8.843 8.843 8.630 0.213 RESID 105 (P): HA 4.093 4.093 4.701 -0.608 RESID 105 (P): CA 66.439 66.439 63.029 3.410 RESID 105 (P): CB 32.879 32.879 32.364 0.515 RESID 106 (S): N 106.896 106.896 111.338 -4.442 RESID 106 (S): HA 5.227 5.227 4.585 0.642 RESID 106 (S): CA 55.373 55.373 59.800 -4.427 RESID 106 (S): CB 64.696 64.696 63.928 0.767 RESID 106 (S): H 7.548 7.548 8.215 -0.667 RESID 107 (K): N 119.881 119.881 121.254 -1.373 RESID 107 (K): HA 4.191 4.191 3.876 0.315 RESID 107 (K): CA 58.623 58.623 59.718 -1.095 RESID 107 (K): CB 30.957 30.957 31.685 -0.728 RESID 107 (K): H 8.328 8.328 8.518 -0.190 RESID 108 (Q): N 123.720 123.720 118.865 4.855 RESID 108 (Q): HA 4.013 4.013 4.194 -0.181 RESID 108 (Q): CA 58.621 58.621 58.844 -0.223 RESID 108 (Q): CB 28.331 28.331 27.903 0.428 RESID 108 (Q): H 8.543 8.543 8.257 0.286 RESID 109 (D): N 121.068 121.068 119.278 1.790 RESID 109 (D): HA 4.353 4.353 4.360 -0.007 RESID 109 (D): CA 56.941 56.941 57.672 -0.730 RESID 109 (D): CB 40.403 40.403 40.448 -0.045 RESID 109 (D): H 7.998 7.998 8.710 -0.712 RESID 110 (L): N 120.670 120.670 119.862 0.808 RESID 110 (L): HA 3.967 3.967 4.139 -0.172 RESID 110 (L): C 178.753 178.753 179.239 -0.486 RESID 110 (L): CA 57.080 57.080 56.868 0.212 RESID 110 (L): CB 41.235 41.235 41.879 -0.644 RESID 110 (L): H 7.999 7.999 7.768 0.231 RESID 111 (G): N 105.512 105.512 107.606 -2.094 RESID 111 (G): C 175.517 175.517 175.187 0.330 RESID 111 (G): CA 46.745 46.745 47.378 -0.633 RESID 111 (G): H 8.012 8.012 7.980 0.032 RESID 112 (A): N 122.891 122.891 123.182 -0.291 RESID 112 (A): HA 4.180 4.180 4.308 -0.128 RESID 112 (A): CA 53.652 53.652 53.763 -0.111 RESID 112 (A): CB 18.482 18.482 18.936 -0.454 RESID 112 (A): H 7.785 7.785 8.101 -0.316 RESID 113 (A): N 121.205 121.205 120.085 1.120 RESID 113 (A): HA 4.213 4.213 4.117 0.096 RESID 113 (A): CA 53.503 53.503 54.293 -0.790 RESID 113 (A): CB 18.897 18.897 18.913 -0.016 RESID 113 (A): H 7.787 7.787 7.969 -0.182 RESID 114 (G): N 104.082 104.082 104.137 -0.055 RESID 114 (G): CA 44.764 44.764 44.685 0.079 RESID 114 (G): H 7.756 7.756 8.143 -0.387 RESID 115 (A): HA 4.061 4.061 4.417 -0.356 RESID 115 (A): CA 53.192 53.192 51.553 1.639 RESID 115 (A): CB 19.493 19.493 19.707 -0.214 RESID 116 (T): N 116.258 116.258 113.517 2.741 RESID 116 (T): CA 57.223 57.223 62.132 -4.909 RESID 116 (T): CB 64.784 64.784 69.256 -4.472 RESID 116 (T): H 8.121 8.121 8.289 -0.168 RESID 118 (R): N 122.269 122.269 119.180 3.089 RESID 118 (R): H 8.128 8.128 8.306 -0.178 RESID 120 (T): N 120.171 120.171 117.632 2.539 RESID 120 (T): C 172.729 172.729 173.765 -1.036 RESID 120 (T): H 8.127 8.127 8.049 0.078 RESID 121 (S): N 115.808 115.808 115.318 0.490 RESID 121 (S): HA 4.280 4.280 4.466 -0.186 RESID 121 (S): CA 59.573 59.573 58.597 0.976 RESID 121 (S): CB 64.384 64.384 63.726 0.658 RESID 121 (S): H 7.045 7.045 8.226 -1.181 RESID 122 (V): N 115.790 115.790 119.154 -3.364 RESID 122 (V): HA 5.203 5.203 4.685 0.518 RESID 122 (V): CA 59.412 59.412 60.602 -1.190 RESID 122 (V): CB 32.729 32.729 32.360 0.369 RESID 122 (V): H 7.082 7.082 7.729 -0.647 RESID 123 (V): N 119.313 119.313 122.158 -2.845 RESID 123 (V): HA 5.097 5.097 5.142 -0.045 RESID 123 (V): C 172.990 172.990 173.803 -0.813 RESID 123 (V): CA 58.925 58.925 60.083 -1.157 RESID 123 (V): CB 35.929 35.929 35.545 0.384 RESID 123 (V): H 8.948 8.948 8.498 0.450 RESID 124 (F): N 122.616 122.616 123.595 -0.979 RESID 124 (F): HA 5.641 5.641 5.491 0.150 RESID 124 (F): C 174.686 174.686 173.260 1.426 RESID 124 (F): CA 52.579 52.579 54.631 -2.052 RESID 124 (F): CB 42.392 42.392 42.636 -0.244 RESID 124 (F): H 9.065 9.065 8.961 0.104 RESID 125 (I): N 127.599 127.599 121.648 5.951 RESID 125 (I): HA 4.268 4.268 3.783 0.485 RESID 125 (I): C 173.652 173.652 174.636 -0.984 RESID 125 (I): CA 61.605 61.605 60.461 1.144 RESID 125 (I): CB 39.533 39.533 38.298 1.235 RESID 125 (I): H 9.498 9.498 8.806 0.692 RESID 126 (V): N 126.693 126.693 125.856 0.837 RESID 126 (V): HA 4.595 4.595 4.548 0.047 RESID 126 (V): CA 58.380 58.380 58.235 0.145 RESID 126 (V): CB 32.597 32.597 32.742 -0.145 RESID 126 (V): H 8.169 8.169 7.999 0.170 RESID 127 (P): HA 4.044 4.044 4.499 -0.455 RESID 127 (P): CA 63.380 63.380 63.250 0.130 RESID 127 (P): CB 31.735 31.735 32.815 -1.080 RESID 128 (G): N 108.589 108.589 107.208 1.381 RESID 128 (G): CA 45.443 45.443 45.087 0.356 RESID 128 (G): H 8.022 8.022 8.695 -0.673 RESID 129 (S): N 113.115 113.115 115.116 -2.001 RESID 129 (S): H 7.992 7.992 7.555 0.437 RESID 130 (N): N 120.738 120.738 124.962 -4.224 RESID 130 (N): C 178.419 178.419 176.575 1.844 RESID 130 (N): CA 57.337 57.337 56.073 1.264 RESID 130 (N): CB 41.958 41.958 38.391 3.567 RESID 130 (N): H 8.313 8.313 9.013 -0.700 RESID 131 (K): N 119.159 119.159 119.844 -0.685 RESID 131 (K): HA 4.021 4.021 4.274 -0.253 RESID 131 (K): CA 58.749 58.749 57.550 1.199 RESID 131 (K): CB 29.565 29.565 32.436 -2.871 RESID 131 (K): H 7.881 7.881 8.293 -0.412 RESID 132 (K): N 117.399 117.399 120.511 -3.112 RESID 132 (K): CA 58.413 58.413 58.334 0.079 RESID 132 (K): CB 30.694 30.694 31.789 -1.095 RESID 132 (K): H 7.765 7.765 7.269 0.496 RESID 133 (K): N 119.160 119.160 118.442 0.718 RESID 133 (K): CA 58.266 58.266 58.924 -0.658 RESID 133 (K): CB 30.981 30.981 32.352 -1.371 RESID 133 (K): H 8.070 8.070 7.604 0.466 RESID 134 (D): N 120.602 120.602 118.030 2.572 RESID 134 (D): CA 55.586 55.586 53.872 1.714 RESID 134 (D): CB 41.898 41.898 41.422 0.476 RESID 134 (D): H 8.255 8.255 7.697 0.558 RESID 135 (G): N 108.785 108.785 108.295 0.490 RESID 135 (G): CA 45.536 45.536 44.813 0.723 RESID 135 (G): H 8.451 8.451 7.698 0.753 RESID 136 (K): N 120.171 120.171 122.075 -1.904 RESID 136 (K): H 8.127 8.127 8.431 -0.304 RESID 137 (N): N 118.588 118.588 120.054 -1.466 RESID 137 (N): H 8.481 8.481 8.133 0.348 RESID 138 (K): N 121.739 121.739 120.646 1.093 RESID 138 (K): HA 4.241 4.241 3.899 0.342 RESID 138 (K): CA 56.760 56.760 58.550 -1.790 RESID 138 (K): CB 32.691 32.691 31.599 1.092 RESID 138 (K): H 8.318 8.318 8.464 -0.146 RESID 139 (E): N 120.980 120.980 118.580 2.400 RESID 139 (E): CA 57.235 57.235 59.181 -1.946 RESID 139 (E): CB 29.893 29.893 29.032 0.861 RESID 139 (E): H 8.478 8.478 8.573 -0.095 RESID 142 (Y): N 119.214 119.214 119.070 0.144 RESID 142 (Y): HA 5.023 5.023 3.904 1.119 RESID 142 (Y): C 175.419 175.419 178.178 -2.759 RESID 142 (Y): CA 57.200 57.200 60.493 -3.293 RESID 142 (Y): CB 39.165 39.165 37.769 1.396 RESID 142 (Y): H 7.992 7.992 8.622 -0.630 RESID 143 (K): N 123.500 123.500 118.800 4.700 RESID 143 (K): HA 3.628 3.628 4.149 -0.521 RESID 143 (K): CA 59.619 59.619 59.062 0.557 RESID 143 (K): CB 31.869 31.869 32.068 -0.199 RESID 143 (K): H 7.377 7.377 8.037 -0.660 RESID 144 (E): N 118.669 118.669 119.399 -0.730 RESID 144 (E): HA 4.735 4.735 3.967 0.768 RESID 144 (E): CA 59.865 59.865 59.523 0.342 RESID 144 (E): CB 29.004 29.004 29.242 -0.238 RESID 144 (E): H 8.583 8.583 8.178 0.405 RESID 145 (S): N 116.081 116.081 115.299 0.782 RESID 145 (S): HA 4.448 4.448 4.121 0.327 RESID 145 (S): CB 64.178 64.178 62.911 1.267 RESID 145 (S): H 8.117 8.117 7.909 0.208 RESID 146 (F): N 122.134 122.134 123.105 -0.971 RESID 146 (F): HA 4.022 4.022 4.170 -0.148 RESID 146 (F): C 175.751 175.751 177.711 -1.960 RESID 146 (F): CA 62.159 62.159 60.349 1.810 RESID 146 (F): CB 39.533 39.533 37.965 1.568 RESID 146 (F): H 8.553 8.553 7.697 0.856 RESID 147 (N): N 117.856 117.856 117.537 0.319 RESID 147 (N): HA 4.269 4.269 4.389 -0.120 RESID 147 (N): CA 55.881 55.881 56.740 -0.859 RESID 147 (N): CB 37.663 37.663 38.407 -0.744 RESID 147 (N): H 8.809 8.809 8.626 0.183 RESID 148 (E): N 119.708 119.708 120.680 -0.972 RESID 148 (E): HA 4.021 4.021 4.024 -0.003 RESID 148 (E): CA 59.385 59.385 59.419 -0.034 RESID 148 (E): CB 29.784 29.784 29.532 0.252 RESID 148 (E): H 7.778 7.778 7.963 -0.185 RESID 149 (V): N 119.680 119.680 119.374 0.306 RESID 149 (V): HA 3.556 3.556 3.673 -0.117 RESID 149 (V): CA 66.625 66.625 67.660 -1.035 RESID 149 (V): CB 31.368 31.368 31.808 -0.441 RESID 149 (V): H 8.023 8.023 8.208 -0.185 RESID 150 (V): N 119.684 119.684 116.725 2.959 RESID 150 (V): HA 3.163 3.163 3.764 -0.601 RESID 150 (V): C 177.270 177.270 178.053 -0.783 RESID 150 (V): CA 67.984 67.984 65.273 2.711 RESID 150 (V): CB 30.848 30.848 30.545 0.303 RESID 150 (V): H 8.480 8.480 8.056 0.424 RESID 151 (K): N 118.648 118.648 120.752 -2.104 RESID 151 (K): HA 4.027 4.027 4.078 -0.051 RESID 151 (K): CA 59.691 59.691 59.229 0.462 RESID 151 (K): CB 32.346 32.346 31.993 0.353 RESID 151 (K): H 7.584 7.584 8.108 -0.524 RESID 152 (E): N 120.177 120.177 120.555 -0.378 RESID 152 (E): HA 4.046 4.046 4.029 0.017 RESID 152 (E): CA 59.932 59.932 59.620 0.312 RESID 152 (E): CB 29.663 29.663 29.864 -0.201 RESID 152 (E): H 7.528 7.528 7.862 -0.334 RESID 153 (V): N 120.413 120.413 120.110 0.303 RESID 153 (V): HA 3.421 3.421 3.764 -0.343 RESID 153 (V): CA 67.196 67.196 66.050 1.146 RESID 153 (V): CB 31.600 31.600 32.150 -0.550 RESID 153 (V): H 8.665 8.665 8.056 0.609 RESID 154 (Q): N 118.232 118.232 119.299 -1.067 RESID 154 (Q): HA 3.982 3.982 4.271 -0.289 RESID 154 (Q): CA 59.651 59.651 57.252 2.400 RESID 154 (Q): CB 28.478 28.478 28.779 -0.301 RESID 154 (Q): H 8.950 8.950 8.030 0.920 RESID 155 (A): N 120.568 120.568 121.138 -0.570 RESID 155 (A): HA 4.223 4.223 4.271 -0.048 RESID 155 (A): CA 55.071 55.071 52.511 2.559 RESID 155 (A): CB 17.952 17.952 19.817 -1.865 RESID 155 (A): H 7.486 7.486 7.781 -0.295 N HA C CA CB H RESID 38 (K): ----- -0.220 1.067 1.866 1.111 ----- RESID 39 (L): 0.099 0.186 -0.310 -1.172 -1.217 -0.013 RESID 40 (N): 2.697 -0.320 -1.087 1.232 1.945 1.528 RESID 41 (K): -4.235 -0.034 0.092 0.972 0.460 -0.396 RESID 42 (K): -0.884 0.071 1.103 0.565 1.313 -0.541 RESID 43 (V): 2.209 -0.456 ----- 0.278 -0.350 1.251 RESID 44 (L): -1.034 -0.069 ----- 0.400 -0.336 0.299 RESID 45 (K): 0.982 0.076 ----- -0.020 0.186 -0.360 RESID 46 (T): -0.225 0.753 -0.371 ----- 0.132 -0.139 RESID 47 (V): 0.056 -0.753 ----- 1.226 -0.338 0.166 RESID 48 (K): 2.653 0.198 0.865 0.776 0.534 0.123 RESID 49 (K): 0.170 -0.235 ----- 0.896 0.796 -0.047 RESID 50 (A): -0.811 -0.860 ----- -0.425 0.766 0.236 RESID 51 (S): 2.287 0.530 1.536 0.199 -0.367 0.205 RESID 52 (K): 2.012 -0.061 -0.408 0.651 -0.034 -0.166 RESID 53 (A): 0.229 -0.063 -1.551 0.133 0.266 -0.366 RESID 54 (K): -4.402 0.019 ----- 0.071 -2.060 -0.211 RESID 55 (N): 2.340 0.450 -1.817 -2.653 0.696 0.249 RESID 56 (V): -5.583 1.029 0.947 -0.463 1.906 -0.002 RESID 57 (K): 0.635 0.160 0.929 0.319 -2.636 0.493 RESID 58 (R): 2.717 -0.282 0.339 0.660 0.585 0.519 RESID 59 (G): -1.679 ----- ----- -0.186 ----- -0.698 RESID 60 (V): -2.902 -0.456 -0.366 2.538 0.090 -0.295 RESID 61 (K): -0.400 -0.087 1.462 0.473 0.129 -0.447 RESID 62 (E): -1.979 -0.201 ----- -0.275 0.482 0.746 RESID 63 (V): 2.974 0.877 ----- 2.598 1.062 0.314 RESID 64 (V): -2.909 -0.174 -0.587 0.560 0.504 0.531 RESID 65 (K): -1.582 0.005 ----- 0.237 0.651 -0.297 RESID 66 (A): -2.047 0.004 0.118 -0.092 0.877 -0.742 RESID 67 (L): -0.699 -0.027 ----- 0.122 1.522 0.586 RESID 68 (R): -1.611 -0.119 ----- 0.702 -0.342 0.247 RESID 69 (K): 1.259 -0.062 -0.744 0.059 -0.715 -0.213 RESID 70 (G): 0.269 ----- ----- 0.102 ----- -0.657 RESID 71 (E): 0.600 -0.169 -1.016 1.802 -0.217 -0.212 RESID 72 (K): -3.079 0.727 -0.581 -3.939 2.172 0.538 RESID 73 (G): -6.763 ----- -1.691 1.312 ----- -1.052 RESID 74 (L): 3.094 0.151 -1.652 0.963 3.951 0.841 RESID 75 (V): 5.641 0.472 -0.676 -0.243 -0.018 -0.452 RESID 76 (V): -0.106 0.365 -1.147 -0.204 0.875 -0.197 RESID 77 (I): -1.414 -0.010 0.211 1.340 0.502 0.057 RESID 78 (A): -0.255 -0.987 -1.087 2.429 -0.214 0.565 RESID 79 (G): -6.844 ----- -1.983 -0.854 ----- -0.104 RESID 80 (D): -2.235 0.039 ----- -1.042 -1.024 0.188 RESID 81 (I): -2.121 -0.016 -1.746 0.234 -1.632 -0.570 RESID 82 (W): -0.917 -0.700 ----- 1.573 3.861 0.428 RESID 83 (P): ----- -0.439 ----- 0.157 1.605 ----- RESID 84 (A): 1.111 -0.365 ----- 1.375 0.651 -0.369 RESID 85 (D): -6.414 -0.067 -0.664 -1.484 0.114 -0.768 RESID 86 (V): 0.250 0.019 -1.115 0.421 1.435 0.138 RESID 87 (I): -12.511 0.861 0.537 -5.286 3.230 -1.241 RESID 88 (S): 3.358 0.173 ----- 1.716 -1.569 -0.074 RESID 89 (H): ----- 0.131 ----- -2.261 0.314 ----- RESID 90 (I): -0.277 0.166 ----- -1.446 -1.595 -0.404 RESID 91 (P): ----- -1.255 -1.563 0.733 0.171 ----- RESID 92 (V): -4.245 -0.074 ----- -0.147 -0.157 -1.095 RESID 93 (L): 2.559 0.297 1.871 0.528 2.244 -0.189 RESID 94 (C): -3.081 -0.460 -0.433 2.866 -1.289 0.441 RESID 95 (E): 2.295 0.121 ----- 1.239 -0.507 -0.049 RESID 96 (D): 2.621 -0.110 0.342 1.193 -0.399 0.929 RESID 97 (H): 1.370 -0.339 -1.555 1.384 -1.967 0.016 RESID 98 (S): -1.132 0.403 1.746 -0.414 -1.078 -0.412 RESID 99 (V): -0.689 0.425 ----- 0.070 -0.411 1.053 RESID 100 (P): ----- -0.015 -2.113 0.734 0.620 ----- RESID 101 (Y): -7.872 0.652 ----- -2.795 0.419 -1.307 RESID 102 (I): -6.595 0.116 -2.062 -4.971 0.758 -0.410 RESID 103 (F): -4.021 0.137 0.536 -1.468 0.001 -0.568 RESID 104 (I): -4.747 0.023 ----- -0.219 -1.410 0.213 RESID 105 (P): ----- -0.608 ----- 3.410 0.515 ----- RESID 106 (S): -4.442 0.642 ----- -4.427 0.767 -0.667 RESID 107 (K): -1.373 0.315 ----- -1.095 -0.728 -0.190 RESID 108 (Q): 4.855 -0.181 ----- -0.223 0.428 0.286 RESID 109 (D): 1.790 -0.007 ----- -0.730 -0.045 -0.712 RESID 110 (L): 0.808 -0.172 -0.486 0.212 -0.644 0.231 RESID 111 (G): -2.094 ----- 0.330 -0.633 ----- 0.032 RESID 112 (A): -0.291 -0.128 ----- -0.111 -0.454 -0.316 RESID 113 (A): 1.120 0.096 ----- -0.790 -0.016 -0.182 RESID 114 (G): -0.055 ----- ----- 0.079 ----- -0.387 RESID 115 (A): ----- -0.356 ----- 1.639 -0.214 ----- RESID 116 (T): 2.741 ----- ----- -4.909 -4.472 -0.168 RESID 118 (R): 3.089 ----- ----- ----- ----- -0.178 RESID 120 (T): 2.539 ----- -1.036 ----- ----- 0.078 RESID 121 (S): 0.490 -0.186 ----- 0.976 0.658 -1.181 RESID 122 (V): -3.364 0.518 ----- -1.190 0.369 -0.647 RESID 123 (V): -2.845 -0.045 -0.813 -1.157 0.384 0.450 RESID 124 (F): -0.979 0.150 1.426 -2.052 -0.244 0.104 RESID 125 (I): 5.951 0.485 -0.984 1.144 1.235 0.692 RESID 126 (V): 0.837 0.047 ----- 0.145 -0.145 0.170 RESID 127 (P): ----- -0.455 ----- 0.130 -1.080 ----- RESID 128 (G): 1.381 ----- ----- 0.356 ----- -0.673 RESID 129 (S): -2.001 ----- ----- ----- ----- 0.437 RESID 130 (N): -4.224 ----- 1.844 1.264 3.567 -0.700 RESID 131 (K): -0.685 -0.253 ----- 1.199 -2.871 -0.412 RESID 132 (K): -3.112 ----- ----- 0.079 -1.095 0.496 RESID 133 (K): 0.718 ----- ----- -0.658 -1.371 0.466 RESID 134 (D): 2.572 ----- ----- 1.714 0.476 0.558 RESID 135 (G): 0.490 ----- ----- 0.723 ----- 0.753 RESID 136 (K): -1.904 ----- ----- ----- ----- -0.304 RESID 137 (N): -1.466 ----- ----- ----- ----- 0.348 RESID 138 (K): 1.093 0.342 ----- -1.790 1.092 -0.146 RESID 139 (E): 2.400 ----- ----- -1.946 0.861 -0.095 RESID 142 (Y): 0.144 1.119 -2.759 -3.293 1.396 -0.630 RESID 143 (K): 4.700 -0.521 ----- 0.557 -0.199 -0.660 RESID 144 (E): -0.730 0.768 ----- 0.342 -0.238 0.405 RESID 145 (S): 0.782 0.327 ----- ----- 1.267 0.208 RESID 146 (F): -0.971 -0.148 -1.960 1.810 1.568 0.856 RESID 147 (N): 0.319 -0.120 ----- -0.859 -0.744 0.183 RESID 148 (E): -0.972 -0.003 ----- -0.034 0.252 -0.185 RESID 149 (V): 0.306 -0.117 ----- -1.035 -0.441 -0.185 RESID 150 (V): 2.959 -0.601 -0.783 2.711 0.303 0.424 RESID 151 (K): -2.104 -0.051 ----- 0.462 0.353 -0.524 RESID 152 (E): -0.378 0.017 ----- 0.312 -0.201 -0.334 RESID 153 (V): 0.303 -0.343 ----- 1.146 -0.550 0.609 RESID 154 (Q): -1.067 -0.289 ----- 2.400 -0.301 0.920 RESID 155 (A): -0.570 -0.048 ----- 2.559 -1.865 -0.295 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 107 Average Difference: 0.506 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 112 Average Difference: -0.024 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 51 Average Difference: 0.389 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 107 Average Difference: -0.057 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 101 Average Difference: -0.145 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 107 Average Difference: 0.038 +/- 0.545 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.035 124.035 122.685 1.350 RESID 37 (K): HA 4.064 4.064 4.028 0.036 RESID 37 (K): H 7.786 7.786 8.737 -0.951 RESID 38 (K): HA 4.026 4.026 4.078 -0.052 RESID 38 (K): C 179.176 179.176 178.714 0.462 RESID 38 (K): CA 59.781 59.781 58.844 0.937 RESID 38 (K): CB 32.626 32.626 31.811 0.816 RESID 39 (L): N 122.003 122.003 120.087 1.916 RESID 39 (L): HA 4.159 4.159 3.984 0.175 RESID 39 (L): C 178.232 178.232 178.743 -0.511 RESID 39 (L): CA 57.470 57.470 58.673 -1.203 RESID 39 (L): CB 40.343 40.343 41.541 -1.198 RESID 39 (L): H 7.877 7.877 8.003 -0.126 RESID 40 (N): N 118.692 118.692 117.202 1.490 RESID 40 (N): HA 3.997 3.997 4.396 -0.399 RESID 40 (N): C 176.054 176.054 177.727 -1.673 RESID 40 (N): CA 57.622 57.622 56.348 1.274 RESID 40 (N): CB 40.113 40.113 38.298 1.815 RESID 40 (N): H 9.313 9.313 8.378 0.935 RESID 41 (K): N 115.497 115.497 119.653 -4.156 RESID 41 (K): HA 3.928 3.928 3.964 -0.036 RESID 41 (K): C 179.133 179.133 179.058 0.075 RESID 41 (K): CA 59.909 59.909 59.264 0.645 RESID 41 (K): CB 32.256 32.256 32.098 0.158 RESID 41 (K): H 7.230 7.230 7.721 -0.491 RESID 42 (K): N 118.961 118.961 120.640 -1.679 RESID 42 (K): HA 4.040 4.040 3.964 0.076 RESID 42 (K): C 180.272 180.272 179.213 1.059 RESID 42 (K): CA 59.988 59.988 59.781 0.207 RESID 42 (K): CB 33.462 33.462 32.199 1.263 RESID 42 (K): H 7.367 7.367 8.246 -0.879 RESID 43 (V): N 122.400 122.400 119.027 3.373 RESID 43 (V): HA 3.303 3.303 3.843 -0.540 RESID 43 (V): CA 67.430 67.430 66.219 1.212 RESID 43 (V): CB 31.374 31.374 31.886 -0.512 RESID 43 (V): H 9.215 9.215 8.107 1.108 RESID 44 (L): N 119.626 119.626 122.392 -2.766 RESID 44 (L): HA 3.833 3.833 4.291 -0.458 RESID 44 (L): CA 58.453 58.453 58.095 0.358 RESID 44 (L): CB 41.171 41.171 42.187 -1.016 RESID 44 (L): H 8.471 8.471 8.219 0.252 RESID 45 (K): N 119.761 119.761 118.461 1.300 RESID 45 (K): HA 4.026 4.026 4.067 -0.041 RESID 45 (K): CA 59.919 59.919 59.223 0.696 RESID 45 (K): CB 32.430 32.430 31.532 0.898 RESID 45 (K): H 7.883 7.883 8.523 -0.640 RESID 46 (T): N 116.469 116.469 117.324 -0.855 RESID 46 (T): HA 4.339 4.339 3.449 0.890 RESID 46 (T): C 175.987 175.987 176.547 -0.560 RESID 46 (T): CB 68.013 68.013 67.913 0.100 RESID 46 (T): H 7.805 7.805 7.819 -0.014 RESID 47 (V): N 121.907 121.907 121.631 0.276 RESID 47 (V): HA 3.232 3.232 4.127 -0.895 RESID 47 (V): CA 67.331 67.331 65.347 1.984 RESID 47 (V): CB 31.438 31.438 31.591 -0.153 RESID 47 (V): H 8.782 8.782 8.006 0.776 RESID 48 (K): N 122.393 122.393 119.697 2.696 RESID 48 (K): HA 4.258 4.258 4.027 0.231 RESID 48 (K): C 179.808 179.808 178.585 1.223 RESID 48 (K): CA 59.999 59.999 59.429 0.570 RESID 48 (K): CB 32.553 32.553 32.239 0.314 RESID 48 (K): H 8.171 8.171 7.896 0.275 RESID 49 (K): N 118.852 118.852 116.872 1.980 RESID 49 (K): HA 3.973 3.973 4.303 -0.330 RESID 49 (K): CA 59.811 59.811 58.562 1.249 RESID 49 (K): CB 33.389 33.389 32.981 0.408 RESID 49 (K): H 7.941 7.941 7.781 0.160 RESID 50 (A): N 122.047 122.047 122.664 -0.617 RESID 50 (A): HA 3.496 3.496 4.328 -0.832 RESID 50 (A): CA 54.709 54.709 54.795 -0.086 RESID 50 (A): CB 18.917 18.917 18.083 0.834 RESID 50 (A): H 8.544 8.544 8.354 0.190 RESID 51 (S): N 116.561 116.561 113.995 2.566 RESID 51 (S): HA 4.730 4.730 4.159 0.571 RESID 51 (S): C 178.560 178.560 175.890 2.670 RESID 51 (S): CA 61.680 61.680 61.558 0.122 RESID 51 (S): CB 62.551 62.551 62.805 -0.254 RESID 51 (S): H 8.551 8.551 8.124 0.427 RESID 52 (K): N 124.890 124.890 119.424 5.466 RESID 52 (K): HA 4.072 4.072 4.132 -0.060 RESID 52 (K): C 177.377 177.377 177.424 -0.047 RESID 52 (K): CA 58.931 58.931 57.555 1.376 RESID 52 (K): CB 31.961 31.961 32.522 -0.561 RESID 52 (K): H 7.578 7.578 7.622 -0.044 RESID 53 (A): N 118.628 118.628 120.311 -1.683 RESID 53 (A): HA 4.285 4.285 4.361 -0.076 RESID 53 (A): C 175.061 175.061 176.864 -1.803 RESID 53 (A): CA 51.822 51.822 52.302 -0.480 RESID 53 (A): CB 19.390 19.390 19.113 0.277 RESID 53 (A): H 7.112 7.112 7.661 -0.549 RESID 54 (K): N 111.984 111.984 115.767 -3.783 RESID 54 (K): HA 4.026 4.026 3.957 0.069 RESID 54 (K): CA 57.222 57.222 57.068 0.154 RESID 54 (K): CB 28.387 28.387 30.649 -2.262 RESID 54 (K): H 7.653 7.653 7.521 0.132 RESID 55 (N): N 116.088 116.088 115.899 0.189 RESID 55 (N): HA 5.102 5.102 4.749 0.353 RESID 55 (N): C 172.975 172.975 173.836 -0.861 RESID 55 (N): CA 51.215 51.215 52.684 -1.469 RESID 55 (N): CB 40.316 40.316 39.398 0.918 RESID 55 (N): H 8.118 8.118 7.741 0.377 RESID 56 (V): N 114.959 114.959 118.773 -3.814 RESID 56 (V): HA 4.938 4.938 4.076 0.862 RESID 56 (V): C 175.409 175.409 173.245 2.164 RESID 56 (V): CA 60.901 60.901 61.003 -0.102 RESID 56 (V): CB 35.368 35.368 35.014 0.354 RESID 56 (V): H 7.628 7.628 7.289 0.339 RESID 57 (K): N 126.485 126.485 126.989 -0.504 RESID 57 (K): HA 4.712 4.712 4.819 -0.107 RESID 57 (K): C 175.394 175.394 174.580 0.814 RESID 57 (K): CA 54.485 54.485 53.579 0.906 RESID 57 (K): CB 33.669 33.669 35.841 -2.172 RESID 57 (K): H 8.987 8.987 8.404 0.583 RESID 58 (R): N 122.011 122.011 120.898 1.113 RESID 58 (R): HA 4.837 4.837 5.027 -0.190 RESID 58 (R): C 175.930 175.930 175.572 0.358 RESID 58 (R): CA 55.872 55.872 55.300 0.572 RESID 58 (R): CB 33.513 33.513 31.213 2.300 RESID 58 (R): H 9.024 9.024 8.580 0.444 RESID 59 (G): N 111.007 111.007 111.787 -0.780 RESID 59 (G): CA 44.790 44.790 45.046 -0.256 RESID 59 (G): H 8.315 8.315 8.519 -0.204 RESID 60 (V): N 119.423 119.423 122.127 -2.704 RESID 60 (V): HA 3.156 3.156 3.438 -0.282 RESID 60 (V): C 176.562 176.562 176.880 -0.318 RESID 60 (V): CA 68.037 68.037 65.412 2.626 RESID 60 (V): CB 32.050 32.050 31.989 0.061 RESID 60 (V): H 8.152 8.152 8.479 -0.327 RESID 61 (K): N 117.316 117.316 118.147 -0.831 RESID 61 (K): HA 3.919 3.919 4.036 -0.117 RESID 61 (K): C 180.130 180.130 178.413 1.717 RESID 61 (K): CA 60.157 60.157 59.511 0.646 RESID 61 (K): CB 32.041 32.041 31.939 0.102 RESID 61 (K): H 8.156 8.156 8.566 -0.410 RESID 62 (E): N 117.535 117.535 119.264 -1.729 RESID 62 (E): HA 3.961 3.961 4.148 -0.187 RESID 62 (E): CA 58.787 58.787 59.038 -0.251 RESID 62 (E): CB 29.843 29.843 29.392 0.451 RESID 62 (E): H 8.531 8.531 7.646 0.885 RESID 63 (V): N 120.589 120.589 116.652 3.937 RESID 63 (V): HA 3.498 3.498 2.616 0.882 RESID 63 (V): CA 68.099 68.099 65.911 2.188 RESID 63 (V): CB 31.376 31.376 30.978 0.398 RESID 63 (V): H 8.255 8.255 8.031 0.224 RESID 64 (V): N 118.570 118.570 120.134 -1.564 RESID 64 (V): HA 3.359 3.359 3.706 -0.347 RESID 64 (V): C 177.549 177.549 178.050 -0.501 RESID 64 (V): CA 67.456 67.456 65.949 1.507 RESID 64 (V): CB 31.233 31.233 30.548 0.685 RESID 64 (V): H 8.535 8.535 8.054 0.481 RESID 65 (K): N 117.926 117.926 121.318 -3.392 RESID 65 (K): HA 3.875 3.875 3.982 -0.107 RESID 65 (K): CA 59.811 59.811 59.680 0.131 RESID 65 (K): CB 32.715 32.715 32.305 0.410 RESID 65 (K): H 7.538 7.538 7.856 -0.318 RESID 66 (A): N 120.475 120.475 121.062 -0.587 RESID 66 (A): HA 4.071 4.071 4.184 -0.113 RESID 66 (A): C 179.596 179.596 179.768 -0.172 RESID 66 (A): CA 55.051 55.051 54.730 0.321 RESID 66 (A): CB 18.901 18.901 18.179 0.722 RESID 66 (A): H 7.496 7.496 8.023 -0.527 RESID 67 (L): N 119.357 119.357 119.980 -0.623 RESID 67 (L): HA 3.854 3.854 4.088 -0.234 RESID 67 (L): CA 57.859 57.859 57.674 0.185 RESID 67 (L): CB 42.442 42.442 42.048 0.394 RESID 67 (L): H 8.376 8.376 7.751 0.625 RESID 68 (R): N 116.045 116.045 117.986 -1.941 RESID 68 (R): HA 3.802 3.802 4.088 -0.286 RESID 68 (R): CA 59.306 59.306 57.656 1.650 RESID 68 (R): CB 29.759 29.759 30.212 -0.453 RESID 68 (R): H 8.091 8.091 7.989 0.102 RESID 69 (K): N 117.845 117.845 117.235 0.610 RESID 69 (K): HA 4.255 4.255 4.228 0.027 RESID 69 (K): C 176.831 176.831 177.735 -0.904 RESID 69 (K): CA 56.548 56.548 57.137 -0.589 RESID 69 (K): CB 32.710 32.710 33.288 -0.578 RESID 69 (K): H 7.616 7.616 7.876 -0.260 RESID 70 (G): N 106.783 106.783 105.412 1.371 RESID 70 (G): CA 45.537 45.537 45.118 0.419 RESID 70 (G): H 7.739 7.739 8.429 -0.690 RESID 71 (E): N 119.424 119.424 119.376 0.048 RESID 71 (E): HA 4.226 4.226 4.296 -0.070 RESID 71 (E): C 175.400 175.400 175.893 -0.493 RESID 71 (E): CA 57.414 57.414 56.257 1.157 RESID 71 (E): CB 29.442 29.442 29.428 0.014 RESID 71 (E): H 7.698 7.698 8.378 -0.680 RESID 72 (K): N 118.290 118.290 122.077 -3.787 RESID 72 (K): HA 4.903 4.903 4.265 0.638 RESID 72 (K): C 175.809 175.809 176.155 -0.346 RESID 72 (K): CA 53.791 53.791 57.600 -3.809 RESID 72 (K): CB 34.781 34.781 32.756 2.025 RESID 72 (K): H 8.223 8.223 7.636 0.587 RESID 73 (G): N 104.682 104.682 112.149 -7.467 RESID 73 (G): C 171.884 171.884 173.783 -1.899 RESID 73 (G): CA 46.360 46.360 45.016 1.344 RESID 73 (G): H 7.217 7.217 8.329 -1.112 RESID 74 (L): N 125.372 125.372 121.647 3.725 RESID 74 (L): HA 4.994 4.994 4.753 0.241 RESID 74 (L): C 174.380 174.380 175.713 -1.333 RESID 74 (L): CA 54.363 54.363 53.345 1.018 RESID 74 (L): CB 47.028 47.028 45.094 1.934 RESID 74 (L): H 8.945 8.945 8.129 0.816 RESID 75 (V): N 130.967 130.967 123.243 7.724 RESID 75 (V): HA 4.644 4.644 4.283 0.361 RESID 75 (V): C 173.667 173.667 174.697 -1.030 RESID 75 (V): CA 62.273 62.273 62.176 0.097 RESID 75 (V): CB 32.591 32.591 33.299 -0.708 RESID 75 (V): H 8.551 8.551 8.523 0.028 RESID 76 (V): N 127.493 127.493 127.377 0.116 RESID 76 (V): HA 4.660 4.660 4.470 0.190 RESID 76 (V): C 173.669 173.669 174.681 -1.012 RESID 76 (V): CA 60.899 60.899 59.949 0.950 RESID 76 (V): CB 33.346 33.346 33.076 0.270 RESID 76 (V): H 8.804 8.804 9.053 -0.249 RESID 77 (I): N 125.646 125.646 127.396 -1.750 RESID 77 (I): HA 4.444 4.444 4.311 0.133 RESID 77 (I): C 174.817 174.817 174.201 0.616 RESID 77 (I): CA 59.700 59.700 58.585 1.115 RESID 77 (I): CB 39.977 39.977 40.789 -0.812 RESID 77 (I): H 8.613 8.613 8.532 0.081 RESID 78 (A): N 128.691 128.691 130.449 -1.758 RESID 78 (A): HA 4.459 4.459 5.119 -0.660 RESID 78 (A): C 177.584 177.584 178.505 -0.921 RESID 78 (A): CA 52.372 52.372 50.253 2.119 RESID 78 (A): CB 19.504 19.504 19.078 0.426 RESID 78 (A): H 8.565 8.565 8.122 0.443 RESID 79 (G): N 103.957 103.957 110.347 -6.390 RESID 79 (G): C 173.252 173.252 174.591 -1.339 RESID 79 (G): CA 45.764 45.764 45.692 0.072 RESID 79 (G): H 9.083 9.083 8.166 0.917 RESID 80 (D): N 118.632 118.632 119.846 -1.214 RESID 80 (D): HA 4.918 4.918 4.992 -0.074 RESID 80 (D): CA 52.689 52.689 53.387 -0.698 RESID 80 (D): CB 39.118 39.118 40.914 -1.796 RESID 80 (D): H 8.695 8.695 8.159 0.536 RESID 81 (I): N 117.935 117.935 118.959 -1.024 RESID 81 (I): HA 4.179 4.179 4.388 -0.209 RESID 81 (I): C 172.890 172.890 173.666 -0.776 RESID 81 (I): CA 59.242 59.242 59.961 -0.719 RESID 81 (I): CB 39.253 39.253 41.914 -2.661 RESID 81 (I): H 6.730 6.730 7.545 -0.815 RESID 82 (W): N 123.585 123.585 125.335 -1.750 RESID 82 (W): HA 4.587 4.587 5.039 -0.452 RESID 82 (W): CA 55.386 55.386 54.982 0.404 RESID 82 (W): CB 32.147 32.147 30.281 1.866 RESID 82 (W): H 7.804 7.804 8.321 -0.517 RESID 83 (P): HA 4.248 4.248 4.318 -0.070 RESID 83 (P): CA 62.712 62.712 62.144 0.568 RESID 83 (P): CB 34.011 34.011 32.552 1.459 RESID 84 (A): N 121.827 121.827 119.285 2.542 RESID 84 (A): HA 3.969 3.969 3.938 0.031 RESID 84 (A): CA 54.183 54.183 52.279 1.904 RESID 84 (A): CB 19.404 19.404 18.143 1.261 RESID 84 (A): H 8.198 8.198 7.501 0.697 RESID 85 (D): N 114.049 114.049 119.427 -5.378 RESID 85 (D): HA 4.301 4.301 4.272 0.029 RESID 85 (D): C 177.428 177.428 177.945 -0.517 RESID 85 (D): CA 55.777 55.777 56.926 -1.149 RESID 85 (D): CB 40.060 40.060 40.242 -0.182 RESID 85 (D): H 8.008 8.008 8.478 -0.470 RESID 86 (V): N 116.790 116.790 116.288 0.502 RESID 86 (V): HA 3.841 3.841 3.609 0.232 RESID 86 (V): C 176.231 176.231 177.261 -1.030 RESID 86 (V): CA 65.332 65.332 65.338 -0.006 RESID 86 (V): CB 32.123 32.123 31.320 0.803 RESID 86 (V): H 7.542 7.542 7.302 0.240 RESID 87 (I): N 107.529 107.529 119.785 -12.256 RESID 87 (I): HA 4.638 4.638 3.653 0.985 RESID 87 (I): C 178.026 178.026 177.801 0.225 RESID 87 (I): CA 59.806 59.806 64.626 -4.820 RESID 87 (I): CB 40.742 40.742 37.555 3.187 RESID 87 (I): H 7.310 7.310 8.431 -1.121 RESID 88 (S): N 116.004 116.004 114.792 1.212 RESID 88 (S): HA 4.566 4.566 4.284 0.282 RESID 88 (S): CA 61.760 61.760 60.908 0.852 RESID 88 (S): CB 62.391 62.391 63.775 -1.384 RESID 88 (S): H 7.827 7.827 8.088 -0.261 RESID 89 (H): HA 4.572 4.572 4.447 0.125 RESID 89 (H): CA 56.789 56.789 59.205 -2.416 RESID 89 (H): CB 30.527 30.527 30.073 0.454 RESID 90 (I): N 120.579 120.579 120.947 -0.368 RESID 90 (I): HA 3.512 3.512 3.849 -0.337 RESID 90 (I): CA 65.424 65.424 67.203 -1.779 RESID 90 (I): CB 34.176 34.176 35.851 -1.675 RESID 90 (I): H 7.764 7.764 8.167 -0.403 RESID 91 (P): HA 2.942 2.942 4.379 -1.437 RESID 91 (P): C 177.032 177.032 179.009 -1.977 RESID 91 (P): CA 66.842 66.842 65.764 1.078 RESID 91 (P): CB 31.206 31.206 31.350 -0.144 RESID 92 (V): N 114.379 114.379 119.009 -4.630 RESID 92 (V): HA 3.574 3.574 3.711 -0.137 RESID 92 (V): CA 65.900 65.900 66.423 -0.523 RESID 92 (V): CB 31.600 31.600 31.886 -0.285 RESID 92 (V): H 6.497 6.497 7.592 -1.095 RESID 93 (L): N 120.522 120.522 119.975 0.547 RESID 93 (L): HA 4.227 4.227 4.108 0.119 RESID 93 (L): C 180.251 180.251 178.101 2.150 RESID 93 (L): CA 57.838 57.838 58.119 -0.281 RESID 93 (L): CB 43.172 43.172 41.443 1.729 RESID 93 (L): H 7.460 7.460 7.583 -0.123 RESID 94 (C): N 117.195 117.195 117.472 -0.277 RESID 94 (C): HA 3.867 3.867 4.380 -0.513 RESID 94 (C): C 176.362 176.362 177.210 -0.848 RESID 94 (C): CA 65.379 65.379 62.242 3.137 RESID 94 (C): CB 26.344 26.344 28.253 -1.909 RESID 94 (C): H 8.335 8.335 8.120 0.215 RESID 95 (E): N 120.777 120.777 120.271 0.506 RESID 95 (E): HA 4.209 4.209 4.159 0.050 RESID 95 (E): CA 59.760 59.760 58.546 1.214 RESID 95 (E): CB 29.201 29.201 29.395 -0.195 RESID 95 (E): H 8.235 8.235 8.442 -0.207 RESID 96 (D): N 120.910 120.910 118.795 2.115 RESID 96 (D): HA 4.292 4.292 4.596 -0.304 RESID 96 (D): C 177.890 177.890 177.328 0.562 RESID 96 (D): CA 57.235 57.235 56.292 0.943 RESID 96 (D): CB 40.580 40.580 41.355 -0.775 RESID 96 (D): H 8.509 8.509 7.769 0.740 RESID 97 (H): N 115.923 115.923 116.277 -0.354 RESID 97 (H): HA 4.495 4.495 4.854 -0.359 RESID 97 (H): C 173.548 173.548 174.466 -0.918 RESID 97 (H): CA 57.290 57.290 55.315 1.975 RESID 97 (H): CB 29.997 29.997 32.380 -2.384 RESID 97 (H): H 7.635 7.635 7.820 -0.185 RESID 98 (S): N 114.634 114.634 114.683 -0.049 RESID 98 (S): HA 4.489 4.489 4.167 0.322 RESID 98 (S): C 173.949 173.949 172.006 1.943 RESID 98 (S): CA 58.842 58.842 58.407 0.435 RESID 98 (S): CB 61.396 61.396 62.637 -1.241 RESID 98 (S): H 7.888 7.888 7.747 0.141 RESID 99 (V): N 123.090 123.090 123.283 -0.193 RESID 99 (V): HA 4.721 4.721 4.311 0.410 RESID 99 (V): CA 58.978 58.978 58.675 0.303 RESID 99 (V): CB 35.228 35.228 34.755 0.473 RESID 99 (V): H 8.590 8.590 7.905 0.685 RESID 100 (P): HA 4.263 4.263 4.088 0.175 RESID 100 (P): C 173.191 173.191 175.325 -2.134 RESID 100 (P): CA 63.427 63.427 62.507 0.920 RESID 100 (P): CB 31.863 31.863 32.059 -0.197 RESID 101 (Y): N 114.702 114.702 119.347 -4.645 RESID 101 (Y): HA 5.925 5.925 5.716 0.209 RESID 101 (Y): CA 53.501 53.501 55.074 -1.573 RESID 101 (Y): CB 41.793 41.793 41.708 0.085 RESID 101 (Y): H 6.243 6.243 7.346 -1.103 RESID 102 (I): N 111.885 111.885 116.219 -4.334 RESID 102 (I): HA 4.502 4.502 4.522 -0.020 RESID 102 (I): C 172.358 172.358 174.092 -1.734 RESID 102 (I): CA 55.442 55.442 60.805 -5.363 RESID 102 (I): CB 43.124 43.124 42.666 0.458 RESID 102 (I): H 7.986 7.986 8.386 -0.400 RESID 103 (F): N 122.274 122.274 125.640 -3.366 RESID 103 (F): HA 5.087 5.087 4.875 0.212 RESID 103 (F): C 176.173 176.173 174.641 1.532 RESID 103 (F): CA 56.103 56.103 57.330 -1.227 RESID 103 (F): CB 39.891 39.891 40.124 -0.233 RESID 103 (F): H 8.108 8.108 8.481 -0.373 RESID 104 (I): N 114.613 114.613 122.342 -7.729 RESID 104 (I): HA 4.927 4.927 4.881 0.046 RESID 104 (I): CA 57.831 57.831 57.858 -0.027 RESID 104 (I): CB 38.302 38.302 40.797 -2.495 RESID 104 (I): H 8.843 8.843 8.408 0.435 RESID 105 (P): HA 4.093 4.093 4.697 -0.604 RESID 105 (P): CA 66.439 66.439 62.940 3.499 RESID 105 (P): CB 32.879 32.879 32.408 0.471 RESID 106 (S): N 106.896 106.896 111.661 -4.765 RESID 106 (S): HA 5.227 5.227 4.537 0.690 RESID 106 (S): CA 55.373 55.373 59.897 -4.524 RESID 106 (S): CB 64.696 64.696 64.355 0.341 RESID 106 (S): H 7.548 7.548 8.280 -0.732 RESID 107 (K): N 119.881 119.881 122.696 -2.815 RESID 107 (K): HA 4.191 4.191 4.013 0.178 RESID 107 (K): CA 58.623 58.623 59.660 -1.037 RESID 107 (K): CB 30.957 30.957 31.532 -0.575 RESID 107 (K): H 8.328 8.328 8.600 -0.272 RESID 108 (Q): N 123.720 123.720 116.698 7.022 RESID 108 (Q): HA 4.013 4.013 4.235 -0.222 RESID 108 (Q): CA 58.621 58.621 58.804 -0.184 RESID 108 (Q): CB 28.331 28.331 27.954 0.377 RESID 108 (Q): H 8.543 8.543 8.530 0.013 RESID 109 (D): N 121.068 121.068 120.281 0.787 RESID 109 (D): HA 4.353 4.353 4.365 -0.012 RESID 109 (D): CA 56.941 56.941 58.116 -1.175 RESID 109 (D): CB 40.403 40.403 40.562 -0.159 RESID 109 (D): H 7.998 7.998 8.727 -0.729 RESID 110 (L): N 120.670 120.670 120.475 0.195 RESID 110 (L): HA 3.967 3.967 4.168 -0.201 RESID 110 (L): C 178.753 178.753 179.160 -0.407 RESID 110 (L): CA 57.080 57.080 57.040 0.040 RESID 110 (L): CB 41.235 41.235 41.878 -0.643 RESID 110 (L): H 7.999 7.999 7.303 0.696 RESID 111 (G): N 105.512 105.512 107.417 -1.905 RESID 111 (G): C 175.517 175.517 175.532 -0.015 RESID 111 (G): CA 46.745 46.745 47.318 -0.573 RESID 111 (G): H 8.012 8.012 8.508 -0.496 RESID 112 (A): N 122.891 122.891 123.857 -0.966 RESID 112 (A): HA 4.180 4.180 4.307 -0.127 RESID 112 (A): CA 53.652 53.652 53.950 -0.298 RESID 112 (A): CB 18.482 18.482 18.529 -0.046 RESID 112 (A): H 7.785 7.785 7.797 -0.012 RESID 113 (A): N 121.205 121.205 119.871 1.334 RESID 113 (A): HA 4.213 4.213 4.088 0.125 RESID 113 (A): CA 53.503 53.503 54.283 -0.781 RESID 113 (A): CB 18.897 18.897 19.078 -0.181 RESID 113 (A): H 7.787 7.787 7.943 -0.156 RESID 114 (G): N 104.082 104.082 103.971 0.111 RESID 114 (G): CA 44.764 44.764 44.724 0.041 RESID 114 (G): H 7.756 7.756 8.169 -0.413 RESID 115 (A): HA 4.061 4.061 4.482 -0.421 RESID 115 (A): CA 53.192 53.192 51.677 1.515 RESID 115 (A): CB 19.493 19.493 19.719 -0.226 RESID 116 (T): N 116.258 116.258 114.755 1.503 RESID 116 (T): CA 57.223 57.223 62.316 -5.093 RESID 116 (T): CB 64.784 64.784 69.110 -4.326 RESID 116 (T): H 8.121 8.121 8.345 -0.224 RESID 118 (R): N 122.269 122.269 119.419 2.850 RESID 118 (R): H 8.128 8.128 8.322 -0.194 RESID 120 (T): N 120.171 120.171 116.507 3.664 RESID 120 (T): C 172.729 172.729 173.797 -1.068 RESID 120 (T): H 8.127 8.127 7.859 0.268 RESID 121 (S): N 115.808 115.808 115.101 0.707 RESID 121 (S): HA 4.280 4.280 4.541 -0.261 RESID 121 (S): CA 59.573 59.573 58.282 1.291 RESID 121 (S): CB 64.384 64.384 64.105 0.279 RESID 121 (S): H 7.045 7.045 8.233 -1.188 RESID 122 (V): N 115.790 115.790 119.978 -4.188 RESID 122 (V): HA 5.203 5.203 4.248 0.955 RESID 122 (V): CA 59.412 59.412 61.768 -2.356 RESID 122 (V): CB 32.729 32.729 31.830 0.899 RESID 122 (V): H 7.082 7.082 7.614 -0.532 RESID 123 (V): N 119.313 119.313 127.319 -8.006 RESID 123 (V): HA 5.097 5.097 5.140 -0.043 RESID 123 (V): C 172.990 172.990 173.903 -0.913 RESID 123 (V): CA 58.925 58.925 59.770 -0.845 RESID 123 (V): CB 35.929 35.929 34.879 1.050 RESID 123 (V): H 8.948 8.948 8.315 0.633 RESID 124 (F): N 122.616 122.616 128.013 -5.397 RESID 124 (F): HA 5.641 5.641 5.482 0.159 RESID 124 (F): C 174.686 174.686 173.091 1.595 RESID 124 (F): CA 52.579 52.579 54.321 -1.742 RESID 124 (F): CB 42.392 42.392 42.489 -0.097 RESID 124 (F): H 9.065 9.065 9.155 -0.090 RESID 125 (I): N 127.599 127.599 122.870 4.729 RESID 125 (I): HA 4.268 4.268 4.001 0.267 RESID 125 (I): C 173.652 173.652 174.332 -0.680 RESID 125 (I): CA 61.605 61.605 59.802 1.803 RESID 125 (I): CB 39.533 39.533 37.744 1.789 RESID 125 (I): H 9.498 9.498 8.891 0.607 RESID 126 (V): N 126.693 126.693 128.390 -1.697 RESID 126 (V): HA 4.595 4.595 4.636 -0.041 RESID 126 (V): CA 58.380 58.380 57.551 0.829 RESID 126 (V): CB 32.597 32.597 35.691 -3.094 RESID 126 (V): H 8.169 8.169 8.423 -0.254 RESID 127 (P): HA 4.044 4.044 4.467 -0.423 RESID 127 (P): CA 63.380 63.380 62.792 0.588 RESID 127 (P): CB 31.735 31.735 29.776 1.959 RESID 128 (G): N 108.589 108.589 111.530 -2.941 RESID 128 (G): CA 45.443 45.443 46.151 -0.708 RESID 128 (G): H 8.022 8.022 8.580 -0.558 RESID 129 (S): N 113.115 113.115 117.452 -4.337 RESID 129 (S): H 7.992 7.992 8.050 -0.058 RESID 130 (N): N 120.738 120.738 123.975 -3.237 RESID 130 (N): C 178.419 178.419 176.440 1.979 RESID 130 (N): CA 57.337 57.337 56.310 1.027 RESID 130 (N): CB 41.958 41.958 38.412 3.546 RESID 130 (N): H 8.313 8.313 8.962 -0.649 RESID 131 (K): N 119.159 119.159 120.565 -1.406 RESID 131 (K): HA 4.021 4.021 4.195 -0.174 RESID 131 (K): CA 58.749 58.749 58.588 0.161 RESID 131 (K): CB 29.565 29.565 32.374 -2.809 RESID 131 (K): H 7.881 7.881 8.081 -0.200 RESID 132 (K): N 117.399 117.399 120.074 -2.675 RESID 132 (K): CA 58.413 58.413 58.850 -0.438 RESID 132 (K): CB 30.694 30.694 31.713 -1.019 RESID 132 (K): H 7.765 7.765 8.207 -0.442 RESID 133 (K): N 119.160 119.160 116.476 2.684 RESID 133 (K): CA 58.266 58.266 58.606 -0.341 RESID 133 (K): CB 30.981 30.981 31.868 -0.887 RESID 133 (K): H 8.070 8.070 7.539 0.531 RESID 134 (D): N 120.602 120.602 119.932 0.670 RESID 134 (D): CA 55.586 55.586 53.530 2.056 RESID 134 (D): CB 41.898 41.898 40.731 1.167 RESID 134 (D): H 8.255 8.255 7.635 0.620 RESID 135 (G): N 108.785 108.785 108.115 0.670 RESID 135 (G): CA 45.536 45.536 44.661 0.875 RESID 135 (G): H 8.451 8.451 7.641 0.810 RESID 136 (K): N 120.171 120.171 118.771 1.400 RESID 136 (K): H 8.127 8.127 8.293 -0.166 RESID 137 (N): N 118.588 118.588 118.688 -0.100 RESID 137 (N): H 8.481 8.481 7.792 0.689 RESID 138 (K): N 121.739 121.739 120.186 1.553 RESID 138 (K): HA 4.241 4.241 3.938 0.303 RESID 138 (K): CA 56.760 56.760 58.895 -2.135 RESID 138 (K): CB 32.691 32.691 31.446 1.245 RESID 138 (K): H 8.318 8.318 8.532 -0.214 RESID 139 (E): N 120.980 120.980 118.861 2.119 RESID 139 (E): CA 57.235 57.235 59.476 -2.241 RESID 139 (E): CB 29.893 29.893 29.142 0.751 RESID 139 (E): H 8.478 8.478 8.547 -0.069 RESID 142 (Y): N 119.214 119.214 118.972 0.242 RESID 142 (Y): HA 5.023 5.023 3.926 1.097 RESID 142 (Y): C 175.419 175.419 177.889 -2.470 RESID 142 (Y): CA 57.200 57.200 60.410 -3.210 RESID 142 (Y): CB 39.165 39.165 37.777 1.388 RESID 142 (Y): H 7.992 7.992 8.582 -0.590 RESID 143 (K): N 123.500 123.500 119.086 4.414 RESID 143 (K): HA 3.628 3.628 4.162 -0.534 RESID 143 (K): CA 59.619 59.619 59.796 -0.177 RESID 143 (K): CB 31.869 31.869 32.324 -0.455 RESID 143 (K): H 7.377 7.377 8.162 -0.785 RESID 144 (E): N 118.669 118.669 119.366 -0.697 RESID 144 (E): HA 4.735 4.735 4.025 0.710 RESID 144 (E): CA 59.865 59.865 59.586 0.279 RESID 144 (E): CB 29.004 29.004 29.321 -0.317 RESID 144 (E): H 8.583 8.583 8.153 0.430 RESID 145 (S): N 116.081 116.081 115.402 0.679 RESID 145 (S): HA 4.448 4.448 4.203 0.245 RESID 145 (S): CB 64.178 64.178 62.857 1.321 RESID 145 (S): H 8.117 8.117 7.861 0.256 RESID 146 (F): N 122.134 122.134 122.331 -0.197 RESID 146 (F): HA 4.022 4.022 4.123 -0.101 RESID 146 (F): C 175.751 175.751 177.513 -1.762 RESID 146 (F): CA 62.159 62.159 60.859 1.300 RESID 146 (F): CB 39.533 39.533 38.130 1.403 RESID 146 (F): H 8.553 8.553 8.048 0.505 RESID 147 (N): N 117.856 117.856 117.447 0.409 RESID 147 (N): HA 4.269 4.269 4.386 -0.117 RESID 147 (N): CA 55.881 55.881 56.532 -0.651 RESID 147 (N): CB 37.663 37.663 38.533 -0.871 RESID 147 (N): H 8.809 8.809 8.499 0.310 RESID 148 (E): N 119.708 119.708 120.437 -0.729 RESID 148 (E): HA 4.021 4.021 4.057 -0.036 RESID 148 (E): CA 59.385 59.385 59.255 0.130 RESID 148 (E): CB 29.784 29.784 29.244 0.540 RESID 148 (E): H 7.778 7.778 8.003 -0.225 RESID 149 (V): N 119.680 119.680 119.565 0.115 RESID 149 (V): HA 3.556 3.556 3.845 -0.289 RESID 149 (V): CA 66.625 66.625 66.059 0.565 RESID 149 (V): CB 31.368 31.368 31.265 0.103 RESID 149 (V): H 8.023 8.023 8.173 -0.150 RESID 150 (V): N 119.684 119.684 117.267 2.417 RESID 150 (V): HA 3.163 3.163 3.813 -0.650 RESID 150 (V): C 177.270 177.270 178.173 -0.903 RESID 150 (V): CA 67.984 67.984 65.566 2.418 RESID 150 (V): CB 30.848 30.848 30.576 0.272 RESID 150 (V): H 8.480 8.480 8.139 0.341 RESID 151 (K): N 118.648 118.648 120.763 -2.115 RESID 151 (K): HA 4.027 4.027 4.129 -0.102 RESID 151 (K): CA 59.691 59.691 59.062 0.629 RESID 151 (K): CB 32.346 32.346 31.975 0.371 RESID 151 (K): H 7.584 7.584 8.170 -0.586 RESID 152 (E): N 120.177 120.177 120.409 -0.232 RESID 152 (E): HA 4.046 4.046 3.971 0.075 RESID 152 (E): CA 59.932 59.932 59.770 0.162 RESID 152 (E): CB 29.663 29.663 29.746 -0.083 RESID 152 (E): H 7.528 7.528 7.838 -0.310 RESID 153 (V): N 120.413 120.413 119.533 0.880 RESID 153 (V): HA 3.421 3.421 3.891 -0.470 RESID 153 (V): CA 67.196 67.196 65.879 1.317 RESID 153 (V): CB 31.600 31.600 31.943 -0.343 RESID 153 (V): H 8.665 8.665 8.022 0.643 RESID 154 (Q): N 118.232 118.232 119.831 -1.599 RESID 154 (Q): HA 3.982 3.982 4.141 -0.159 RESID 154 (Q): CA 59.651 59.651 58.013 1.639 RESID 154 (Q): CB 28.478 28.478 29.202 -0.724 RESID 154 (Q): H 8.950 8.950 7.858 1.092 RESID 155 (A): N 120.568 120.568 121.401 -0.833 RESID 155 (A): HA 4.223 4.223 4.317 -0.094 RESID 155 (A): CA 55.071 55.071 52.617 2.454 RESID 155 (A): CB 17.952 17.952 19.570 -1.618 RESID 155 (A): H 7.486 7.486 8.044 -0.558 N HA C CA CB H RESID 38 (K): ----- -0.052 0.462 0.937 0.816 ----- RESID 39 (L): 1.916 0.175 -0.511 -1.203 -1.198 -0.126 RESID 40 (N): 1.490 -0.399 -1.673 1.274 1.815 0.935 RESID 41 (K): -4.156 -0.036 0.075 0.645 0.158 -0.491 RESID 42 (K): -1.679 0.076 1.059 0.207 1.263 -0.879 RESID 43 (V): 3.373 -0.540 ----- 1.212 -0.512 1.108 RESID 44 (L): -2.766 -0.458 ----- 0.358 -1.016 0.252 RESID 45 (K): 1.300 -0.041 ----- 0.696 0.898 -0.640 RESID 46 (T): -0.855 0.890 -0.560 ----- 0.100 -0.014 RESID 47 (V): 0.276 -0.895 ----- 1.984 -0.153 0.776 RESID 48 (K): 2.696 0.231 1.223 0.570 0.314 0.275 RESID 49 (K): 1.980 -0.330 ----- 1.249 0.408 0.160 RESID 50 (A): -0.617 -0.832 ----- -0.086 0.834 0.190 RESID 51 (S): 2.566 0.571 2.670 0.122 -0.254 0.427 RESID 52 (K): 5.466 -0.060 -0.047 1.376 -0.561 -0.044 RESID 53 (A): -1.683 -0.076 -1.803 -0.480 0.277 -0.549 RESID 54 (K): -3.783 0.069 ----- 0.154 -2.262 0.132 RESID 55 (N): 0.189 0.353 -0.861 -1.469 0.918 0.377 RESID 56 (V): -3.814 0.862 2.164 -0.102 0.354 0.339 RESID 57 (K): -0.504 -0.107 0.814 0.906 -2.172 0.583 RESID 58 (R): 1.113 -0.190 0.358 0.572 2.300 0.444 RESID 59 (G): -0.780 ----- ----- -0.256 ----- -0.204 RESID 60 (V): -2.704 -0.282 -0.318 2.626 0.061 -0.327 RESID 61 (K): -0.831 -0.117 1.717 0.646 0.102 -0.410 RESID 62 (E): -1.729 -0.187 ----- -0.251 0.451 0.885 RESID 63 (V): 3.937 0.882 ----- 2.188 0.398 0.224 RESID 64 (V): -1.564 -0.347 -0.501 1.507 0.685 0.481 RESID 65 (K): -3.392 -0.107 ----- 0.131 0.410 -0.318 RESID 66 (A): -0.587 -0.113 -0.172 0.321 0.722 -0.527 RESID 67 (L): -0.623 -0.234 ----- 0.185 0.394 0.625 RESID 68 (R): -1.941 -0.286 ----- 1.650 -0.453 0.102 RESID 69 (K): 0.610 0.027 -0.904 -0.589 -0.578 -0.260 RESID 70 (G): 1.371 ----- ----- 0.419 ----- -0.690 RESID 71 (E): 0.048 -0.070 -0.493 1.157 0.014 -0.680 RESID 72 (K): -3.787 0.638 -0.346 -3.809 2.025 0.587 RESID 73 (G): -7.467 ----- -1.899 1.344 ----- -1.112 RESID 74 (L): 3.725 0.241 -1.333 1.018 1.934 0.816 RESID 75 (V): 7.724 0.361 -1.030 0.097 -0.708 0.028 RESID 76 (V): 0.116 0.190 -1.012 0.950 0.270 -0.249 RESID 77 (I): -1.750 0.133 0.616 1.115 -0.812 0.081 RESID 78 (A): -1.758 -0.660 -0.921 2.119 0.426 0.443 RESID 79 (G): -6.390 ----- -1.339 0.072 ----- 0.917 RESID 80 (D): -1.214 -0.074 ----- -0.698 -1.796 0.536 RESID 81 (I): -1.024 -0.209 -0.776 -0.719 -2.661 -0.815 RESID 82 (W): -1.750 -0.452 ----- 0.404 1.866 -0.517 RESID 83 (P): ----- -0.070 ----- 0.568 1.459 ----- RESID 84 (A): 2.542 0.031 ----- 1.904 1.261 0.697 RESID 85 (D): -5.378 0.029 -0.517 -1.149 -0.182 -0.470 RESID 86 (V): 0.502 0.232 -1.030 -0.006 0.803 0.240 RESID 87 (I): -12.256 0.985 0.225 -4.820 3.187 -1.121 RESID 88 (S): 1.212 0.282 ----- 0.852 -1.384 -0.261 RESID 89 (H): ----- 0.125 ----- -2.416 0.454 ----- RESID 90 (I): -0.368 -0.337 ----- -1.779 -1.675 -0.403 RESID 91 (P): ----- -1.437 -1.977 1.078 -0.144 ----- RESID 92 (V): -4.630 -0.137 ----- -0.523 -0.285 -1.095 RESID 93 (L): 0.547 0.119 2.150 -0.281 1.729 -0.123 RESID 94 (C): -0.277 -0.513 -0.848 3.137 -1.909 0.215 RESID 95 (E): 0.506 0.050 ----- 1.214 -0.195 -0.207 RESID 96 (D): 2.115 -0.304 0.562 0.943 -0.775 0.740 RESID 97 (H): -0.354 -0.359 -0.918 1.975 -2.384 -0.185 RESID 98 (S): -0.049 0.322 1.943 0.435 -1.241 0.141 RESID 99 (V): -0.193 0.410 ----- 0.303 0.473 0.685 RESID 100 (P): ----- 0.175 -2.134 0.920 -0.197 ----- RESID 101 (Y): -4.645 0.209 ----- -1.573 0.085 -1.103 RESID 102 (I): -4.334 -0.020 -1.734 -5.363 0.458 -0.400 RESID 103 (F): -3.366 0.212 1.532 -1.227 -0.233 -0.373 RESID 104 (I): -7.729 0.046 ----- -0.027 -2.495 0.435 RESID 105 (P): ----- -0.604 ----- 3.499 0.471 ----- RESID 106 (S): -4.765 0.690 ----- -4.524 0.341 -0.732 RESID 107 (K): -2.815 0.178 ----- -1.037 -0.575 -0.272 RESID 108 (Q): 7.022 -0.222 ----- -0.184 0.377 0.013 RESID 109 (D): 0.787 -0.012 ----- -1.175 -0.159 -0.729 RESID 110 (L): 0.195 -0.201 -0.407 0.040 -0.643 0.696 RESID 111 (G): -1.905 ----- -0.015 -0.573 ----- -0.496 RESID 112 (A): -0.966 -0.127 ----- -0.298 -0.046 -0.012 RESID 113 (A): 1.334 0.125 ----- -0.781 -0.181 -0.156 RESID 114 (G): 0.111 ----- ----- 0.041 ----- -0.413 RESID 115 (A): ----- -0.421 ----- 1.515 -0.226 ----- RESID 116 (T): 1.503 ----- ----- -5.093 -4.326 -0.224 RESID 118 (R): 2.850 ----- ----- ----- ----- -0.194 RESID 120 (T): 3.664 ----- -1.068 ----- ----- 0.268 RESID 121 (S): 0.707 -0.261 ----- 1.291 0.279 -1.188 RESID 122 (V): -4.188 0.955 ----- -2.356 0.899 -0.532 RESID 123 (V): -8.006 -0.043 -0.913 -0.845 1.050 0.633 RESID 124 (F): -5.397 0.159 1.595 -1.742 -0.097 -0.090 RESID 125 (I): 4.729 0.267 -0.680 1.803 1.789 0.607 RESID 126 (V): -1.697 -0.041 ----- 0.829 -3.094 -0.254 RESID 127 (P): ----- -0.423 ----- 0.588 1.959 ----- RESID 128 (G): -2.941 ----- ----- -0.708 ----- -0.558 RESID 129 (S): -4.337 ----- ----- ----- ----- -0.058 RESID 130 (N): -3.237 ----- 1.979 1.027 3.546 -0.649 RESID 131 (K): -1.406 -0.174 ----- 0.161 -2.809 -0.200 RESID 132 (K): -2.675 ----- ----- -0.438 -1.019 -0.442 RESID 133 (K): 2.684 ----- ----- -0.341 -0.887 0.531 RESID 134 (D): 0.670 ----- ----- 2.056 1.167 0.620 RESID 135 (G): 0.670 ----- ----- 0.875 ----- 0.810 RESID 136 (K): 1.400 ----- ----- ----- ----- -0.166 RESID 137 (N): -0.100 ----- ----- ----- ----- 0.689 RESID 138 (K): 1.553 0.303 ----- -2.135 1.245 -0.214 RESID 139 (E): 2.119 ----- ----- -2.241 0.751 -0.069 RESID 142 (Y): 0.242 1.097 -2.470 -3.210 1.388 -0.590 RESID 143 (K): 4.414 -0.534 ----- -0.177 -0.455 -0.785 RESID 144 (E): -0.697 0.710 ----- 0.279 -0.317 0.430 RESID 145 (S): 0.679 0.245 ----- ----- 1.321 0.256 RESID 146 (F): -0.197 -0.101 -1.762 1.300 1.403 0.505 RESID 147 (N): 0.409 -0.117 ----- -0.651 -0.871 0.310 RESID 148 (E): -0.729 -0.036 ----- 0.130 0.540 -0.225 RESID 149 (V): 0.115 -0.289 ----- 0.565 0.103 -0.150 RESID 150 (V): 2.417 -0.650 -0.903 2.418 0.272 0.341 RESID 151 (K): -2.115 -0.102 ----- 0.629 0.371 -0.586 RESID 152 (E): -0.232 0.075 ----- 0.162 -0.083 -0.310 RESID 153 (V): 0.880 -0.470 ----- 1.317 -0.343 0.643 RESID 154 (Q): -1.599 -0.159 ----- 1.639 -0.724 1.092 RESID 155 (A): -0.833 -0.094 ----- 2.454 -1.618 -0.558 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 107 Average Difference: 0.596 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 112 Average Difference: -0.004 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 51 Average Difference: 0.250 +/- 1.263 ppm DATA CS_STAT_INFO CA RMS: 1.611 ppm Count: 107 Average Difference: -0.101 +/- 1.615 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 101 Average Difference: -0.027 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 107 Average Difference: 0.029 +/- 0.552 ppm