For BMRB entry 18539: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.708 -0.085 RESID 3 (F): CA 57.933 57.933 57.062 0.871 RESID 3 (F): CB 38.383 38.383 41.286 -2.903 RESID 4 (I): N 112.467 112.467 118.918 -6.451 RESID 4 (I): HA 4.450 4.450 4.135 0.316 RESID 4 (I): CA 59.220 59.220 62.607 -3.387 RESID 4 (I): CB 38.837 38.837 37.819 1.018 RESID 4 (I): H 7.069 7.069 8.439 -1.370 RESID 5 (Q): N 120.035 120.035 121.050 -1.015 RESID 5 (Q): HA 4.022 4.022 4.049 -0.027 RESID 5 (Q): CA 57.379 57.379 57.164 0.215 RESID 5 (Q): CB 28.378 28.378 27.850 0.528 RESID 5 (Q): H 7.269 7.269 8.194 -0.925 RESID 6 (G): N 111.913 111.913 111.264 0.649 RESID 6 (G): CA 46.222 46.222 44.612 1.610 RESID 6 (G): H 8.616 8.616 8.379 0.237 RESID 7 (I): N 114.203 114.203 117.092 -2.889 RESID 7 (I): HA 4.692 4.692 4.773 -0.081 RESID 7 (I): CA 60.192 60.192 59.055 1.137 RESID 7 (I): CB 39.846 39.846 39.963 -0.117 RESID 7 (I): H 7.209 7.209 7.626 -0.417 RESID 8 (K): N 120.089 120.089 120.638 -0.549 RESID 8 (K): HA 4.835 4.835 4.987 -0.152 RESID 8 (K): CA 55.430 55.430 54.485 0.945 RESID 8 (K): CB 33.160 33.160 33.555 -0.395 RESID 8 (K): H 8.000 8.000 8.226 -0.226 RESID 9 (L): N 120.612 120.612 123.371 -2.759 RESID 9 (L): HA 4.935 4.935 4.489 0.446 RESID 9 (L): CA 52.867 52.867 53.784 -0.917 RESID 9 (L): CB 44.827 44.827 45.094 -0.267 RESID 9 (L): H 8.624 8.624 8.844 -0.220 RESID 10 (V): N 113.845 113.845 121.067 -7.222 RESID 10 (V): HA 5.527 5.527 4.696 0.831 RESID 10 (V): CA 59.176 59.176 60.171 -0.995 RESID 10 (V): CB 36.182 36.182 33.518 2.664 RESID 10 (V): H 9.139 9.139 8.348 0.791 RESID 11 (K): N 119.776 119.776 126.748 -6.972 RESID 11 (K): HA 4.836 4.836 4.443 0.393 RESID 11 (K): CA 54.883 54.883 55.736 -0.853 RESID 11 (K): CB 34.935 34.935 32.628 2.307 RESID 11 (K): H 7.814 7.814 8.594 -0.780 RESID 12 (K): N 118.274 118.274 121.040 -2.766 RESID 12 (K): HA 4.404 4.404 3.813 0.591 RESID 12 (K): CA 58.682 58.682 58.573 0.109 RESID 12 (K): CB 32.850 32.850 31.721 1.129 RESID 12 (K): H 9.552 9.552 8.985 0.567 RESID 13 (N): N 114.092 114.092 116.838 -2.746 RESID 13 (N): HA 4.487 4.487 4.566 -0.079 RESID 13 (N): CA 51.666 51.666 52.733 -1.067 RESID 13 (N): CB 37.336 37.336 37.852 -0.516 RESID 13 (N): H 7.205 7.205 7.850 -0.645 RESID 14 (R): N 111.154 111.154 112.162 -1.008 RESID 14 (R): HA 3.413 3.413 3.310 0.103 RESID 14 (R): CA 58.275 58.275 57.309 0.966 RESID 14 (R): CB 26.937 26.937 27.053 -0.116 RESID 14 (R): H 8.282 8.282 7.738 0.544 RESID 15 (C): N 118.810 118.810 117.254 1.556 RESID 15 (C): HA 4.274 4.274 4.481 -0.207 RESID 15 (C): CA 60.224 60.224 57.363 2.861 RESID 15 (C): CB 27.713 27.713 30.463 -2.751 RESID 15 (C): H 7.474 7.474 7.563 -0.089 RESID 16 (E): N 122.509 122.509 120.693 1.816 RESID 16 (E): HA 5.253 5.253 5.405 -0.152 RESID 16 (E): CA 54.994 54.994 54.817 0.177 RESID 16 (E): CB 32.624 32.624 33.229 -0.605 RESID 16 (E): H 8.453 8.453 8.197 0.256 RESID 17 (V): N 117.902 117.902 118.201 -0.299 RESID 17 (V): HA 4.522 4.522 4.482 0.040 RESID 17 (V): CA 59.238 59.238 59.787 -0.549 RESID 17 (V): CB 35.254 35.254 35.068 0.186 RESID 17 (V): H 9.125 9.125 8.984 0.141 RESID 18 (N): N 123.419 123.419 120.784 2.635 RESID 18 (N): HA 4.719 4.719 5.001 -0.282 RESID 18 (N): CA 53.869 53.869 52.399 1.470 RESID 18 (N): CB 39.195 39.195 38.939 0.256 RESID 18 (N): H 8.961 8.961 8.851 0.110 RESID 19 (A): N 129.850 129.850 130.048 -0.198 RESID 19 (A): HA 3.718 3.718 3.863 -0.145 RESID 19 (A): CA 56.346 56.346 54.868 1.478 RESID 19 (A): CB 19.577 19.577 18.581 0.996 RESID 19 (A): H 9.176 9.176 8.778 0.398 RESID 20 (N): N 113.712 113.712 116.364 -2.652 RESID 20 (N): HA 4.152 4.152 4.343 -0.191 RESID 20 (N): CA 55.907 55.907 56.641 -0.734 RESID 20 (N): CB 37.001 37.001 38.427 -1.426 RESID 20 (N): H 8.731 8.731 8.368 0.363 RESID 21 (E): N 117.952 117.952 116.549 1.403 RESID 21 (E): HA 4.128 4.128 4.400 -0.272 RESID 21 (E): CA 58.099 58.099 57.809 0.290 RESID 21 (E): CB 30.190 30.190 29.739 0.451 RESID 21 (E): H 7.289 7.289 8.013 -0.724 RESID 22 (A): N 120.956 120.956 124.035 -3.079 RESID 22 (A): HA 4.111 4.111 4.198 -0.087 RESID 22 (A): CA 54.368 54.368 54.602 -0.234 RESID 22 (A): CB 19.106 19.106 18.544 0.562 RESID 22 (A): H 8.337 8.337 8.291 0.046 RESID 23 (L): N 112.581 112.581 116.514 -3.933 RESID 23 (L): HA 4.309 4.309 4.112 0.198 RESID 23 (L): CA 53.335 53.335 55.070 -1.735 RESID 23 (L): CB 41.111 41.111 41.558 -0.447 RESID 23 (L): H 7.716 7.716 7.784 -0.068 RESID 24 (K): N 122.640 122.640 118.675 3.965 RESID 24 (K): HA 3.920 3.920 3.752 0.168 RESID 24 (K): H 7.044 7.044 7.637 -0.593 RESID 25 (D): HA 4.160 4.160 4.202 -0.042 RESID 25 (D): CA 52.643 52.643 56.420 -3.777 RESID 27 (D): HA 4.881 4.881 4.983 -0.102 RESID 27 (D): CA 55.908 55.908 55.104 0.804 RESID 27 (D): CB 44.256 44.256 43.936 0.320 RESID 28 (I): N 120.259 120.259 119.660 0.599 RESID 28 (I): HA 4.573 4.573 4.496 0.077 RESID 28 (I): CA 59.769 59.769 60.487 -0.718 RESID 28 (I): CB 41.055 41.055 42.721 -1.666 RESID 28 (I): H 7.934 7.934 8.678 -0.744 RESID 29 (I): N 127.457 127.457 121.768 5.689 RESID 29 (I): HA 4.659 4.659 4.752 -0.093 RESID 29 (I): CA 57.773 57.773 59.607 -1.834 RESID 29 (I): CB 40.713 40.713 43.220 -2.507 RESID 29 (I): H 9.065 9.065 9.226 -0.161 RESID 30 (G): N 111.140 111.140 111.580 -0.440 RESID 30 (G): CA 44.064 44.064 43.843 0.221 RESID 30 (G): H 8.562 8.562 8.836 -0.274 RESID 31 (F): N 125.329 125.329 125.796 -0.467 RESID 31 (F): HA 5.069 5.069 4.575 0.494 RESID 31 (F): CA 57.068 57.068 57.355 -0.287 RESID 31 (F): CB 41.092 41.092 40.751 0.341 RESID 31 (F): H 9.470 9.470 9.382 0.088 RESID 32 (Y): N 125.400 125.400 125.809 -0.409 RESID 32 (Y): HA 5.613 5.613 4.901 0.712 RESID 32 (Y): CA 52.968 52.968 56.237 -3.269 RESID 32 (Y): H 8.741 8.741 8.267 0.474 RESID 33 (F): N 129.909 129.909 125.973 3.936 RESID 33 (F): HA 5.192 5.192 4.503 0.690 RESID 33 (F): CA 56.531 56.531 56.255 0.276 RESID 33 (F): CB 39.000 39.000 40.818 -1.818 RESID 33 (F): H 9.387 9.387 8.429 0.958 RESID 34 (S): N 113.113 113.113 117.930 -4.817 RESID 34 (S): HA 4.879 4.879 4.088 0.791 RESID 34 (S): CB 65.434 65.434 63.487 1.946 RESID 34 (S): H 7.580 7.580 8.376 -0.796 RESID 35 (A): N 123.128 123.128 128.394 -5.266 RESID 35 (A): HA 4.738 4.738 4.376 0.362 RESID 35 (A): CA 52.077 52.077 52.518 -0.441 RESID 35 (A): CB 23.102 23.102 17.497 5.605 RESID 35 (A): H 7.802 7.802 8.494 -0.692 RESID 36 (H): N 122.771 122.771 119.351 3.420 RESID 36 (H): HA 2.823 2.823 4.353 -1.530 RESID 36 (H): CA 57.855 57.855 55.996 1.859 RESID 36 (H): CB 31.728 31.728 27.417 4.311 RESID 36 (H): H 10.288 10.288 8.610 1.678 RESID 37 (W): N 108.536 108.536 116.831 -8.295 RESID 37 (W): HA 4.223 4.223 4.080 0.143 RESID 37 (W): CA 54.864 54.864 58.081 -3.217 RESID 37 (W): CB 29.149 29.149 29.182 -0.033 RESID 37 (W): H 6.593 6.593 7.647 -1.054 RESID 38 (C): N 125.838 125.838 118.520 7.318 RESID 38 (C): HA 4.629 4.629 3.205 1.424 RESID 38 (C): CA 56.001 56.001 59.933 -3.932 RESID 38 (C): CB 27.529 27.529 25.299 2.230 RESID 38 (C): H 6.215 6.215 6.389 -0.174 RESID 42 (R): HA 4.105 4.105 4.434 -0.329 RESID 42 (R): CA 59.824 59.824 57.779 2.046 RESID 42 (R): CB 29.910 29.910 30.544 -0.634 RESID 43 (G): N 128.650 128.650 109.534 19.116 RESID 43 (G): CA 45.937 45.937 44.844 1.093 RESID 43 (G): H 7.890 7.890 8.613 -0.723 RESID 44 (F): N 120.767 120.767 121.556 -0.789 RESID 44 (F): HA 4.730 4.730 4.646 0.084 RESID 44 (F): CA 59.866 59.866 60.243 -0.377 RESID 44 (F): CB 40.427 40.427 40.313 0.114 RESID 44 (F): H 7.815 7.815 8.115 -0.300 RESID 45 (T): N 115.897 115.897 117.291 -1.394 RESID 45 (T): HA 3.609 3.609 4.551 -0.942 RESID 45 (T): CA 69.120 69.120 68.004 1.116 RESID 45 (T): CB 67.356 67.356 66.417 0.939 RESID 45 (T): H 8.500 8.500 8.754 -0.254 RESID 46 (P): HA 4.362 4.362 4.303 0.059 RESID 46 (P): CA 66.061 66.061 65.602 0.459 RESID 46 (P): CB 31.392 31.392 31.058 0.334 RESID 47 (I): N 117.027 117.027 117.167 -0.140 RESID 47 (I): HA 3.791 3.791 3.885 -0.094 RESID 47 (I): CA 63.751 63.751 64.651 -0.900 RESID 47 (I): CB 37.475 37.475 37.612 -0.137 RESID 47 (I): H 6.655 6.655 7.507 -0.852 RESID 48 (L): N 122.971 122.971 121.827 1.144 RESID 48 (L): HA 3.786 3.786 4.162 -0.376 RESID 48 (L): CA 56.969 56.969 57.824 -0.855 RESID 48 (L): CB 41.199 41.199 40.907 0.292 RESID 48 (L): H 7.243 7.243 7.586 -0.343 RESID 49 (A): N 121.915 121.915 121.643 0.272 RESID 49 (A): HA 4.202 4.202 4.143 0.059 RESID 49 (A): CA 55.975 55.975 54.996 0.979 RESID 49 (A): CB 17.774 17.774 18.295 -0.521 RESID 49 (A): H 9.042 9.042 8.548 0.494 RESID 50 (D): N 120.079 120.079 118.771 1.308 RESID 50 (D): HA 4.427 4.427 4.630 -0.203 RESID 50 (D): CA 57.459 57.459 57.042 0.416 RESID 50 (D): CB 40.472 40.472 40.552 -0.080 RESID 50 (D): H 8.019 8.019 7.545 0.474 RESID 51 (M): N 120.355 120.355 121.058 -0.703 RESID 51 (M): HA 3.972 3.972 4.308 -0.336 RESID 51 (M): CA 59.159 59.159 57.744 1.415 RESID 51 (M): CB 31.618 31.618 32.651 -1.033 RESID 51 (M): H 7.631 7.631 7.885 -0.254 RESID 52 (Y): N 120.407 120.407 118.644 1.763 RESID 52 (Y): HA 4.044 4.044 4.602 -0.558 RESID 52 (Y): CA 62.364 62.364 59.886 2.478 RESID 52 (Y): CB 40.451 40.451 37.300 3.151 RESID 52 (Y): H 9.021 9.021 9.171 -0.150 RESID 53 (S): N 112.817 112.817 117.450 -4.633 RESID 53 (S): HA 4.027 4.027 3.563 0.464 RESID 53 (S): CA 61.640 61.640 61.083 0.557 RESID 53 (S): CB 62.744 62.744 62.595 0.149 RESID 53 (S): H 8.386 8.386 8.056 0.330 RESID 54 (E): N 120.417 120.417 123.274 -2.857 RESID 54 (E): HA 4.016 4.016 4.031 -0.015 RESID 54 (E): CA 59.511 59.511 59.207 0.304 RESID 54 (E): CB 29.338 29.338 29.420 -0.082 RESID 54 (E): H 7.375 7.375 7.746 -0.371 RESID 55 (L): N 119.441 119.441 120.386 -0.945 RESID 55 (L): HA 3.927 3.927 3.909 0.018 RESID 55 (L): CA 57.682 57.682 57.757 -0.075 RESID 55 (L): CB 40.928 40.928 42.188 -1.260 RESID 55 (L): H 7.829 7.829 8.201 -0.372 RESID 56 (V): N 120.577 120.577 120.047 0.530 RESID 56 (V): HA 3.772 3.772 3.543 0.229 RESID 56 (V): CA 66.239 66.239 67.300 -1.062 RESID 56 (V): CB 31.202 31.202 31.273 -0.071 RESID 56 (V): H 8.645 8.645 8.385 0.260 RESID 57 (D): N 123.460 123.460 120.869 2.591 RESID 57 (D): HA 4.442 4.442 4.305 0.137 RESID 57 (D): CA 57.111 57.111 57.046 0.065 RESID 57 (D): CB 40.082 40.082 40.620 -0.538 RESID 57 (D): H 7.917 7.917 7.809 0.108 RESID 58 (D): N 118.978 118.978 117.727 1.251 RESID 58 (D): HA 4.840 4.840 4.741 0.099 RESID 58 (D): CA 53.803 53.803 53.690 0.113 RESID 58 (D): CB 41.372 41.372 40.847 0.525 RESID 58 (D): H 7.359 7.359 7.533 -0.174 RESID 59 (S): N 111.821 111.821 112.584 -0.763 RESID 59 (S): HA 4.004 4.004 4.075 -0.071 RESID 59 (S): CA 58.617 58.617 58.912 -0.295 RESID 59 (S): CB 61.189 61.189 62.197 -1.008 RESID 59 (S): H 8.040 8.040 8.198 -0.158 RESID 60 (A): N 123.200 123.200 123.726 -0.526 RESID 60 (A): HA 4.349 4.349 4.288 0.061 RESID 60 (A): CA 50.440 50.440 52.496 -2.056 RESID 60 (A): CB 18.541 18.541 18.895 -0.354 RESID 60 (A): H 8.109 8.109 8.547 -0.438 RESID 61 (P): HA 4.978 4.978 4.509 0.469 RESID 61 (P): CA 62.309 62.309 63.953 -1.645 RESID 61 (P): CB 28.792 28.792 29.642 -0.850 RESID 62 (F): N 126.510 126.510 114.216 12.294 RESID 62 (F): HA 6.034 6.034 5.123 0.911 RESID 62 (F): CA 54.489 54.489 55.645 -1.156 RESID 62 (F): CB 44.450 44.450 41.751 2.699 RESID 62 (F): H 8.521 8.521 8.385 0.136 RESID 63 (E): N 126.522 126.522 120.079 6.443 RESID 63 (E): HA 5.024 5.024 1.677 3.347 RESID 63 (E): CA 52.972 52.972 52.301 0.671 RESID 63 (E): CB 34.988 34.988 33.144 1.844 RESID 63 (E): H 7.775 7.775 8.028 -0.253 RESID 64 (I): N 126.357 126.357 123.929 2.428 RESID 64 (I): HA 4.443 4.443 4.454 -0.011 RESID 64 (I): CA 57.264 57.264 59.263 -1.999 RESID 64 (I): CB 38.963 38.963 39.586 -0.622 RESID 64 (I): H 9.279 9.279 7.709 1.570 RESID 65 (I): N 123.874 123.874 127.042 -3.168 RESID 65 (I): HA 4.080 4.080 4.081 -0.001 RESID 65 (I): CA 59.624 59.624 59.740 -0.116 RESID 65 (I): CB 39.313 39.313 37.571 1.742 RESID 65 (I): H 8.447 8.447 8.535 -0.088 RESID 66 (F): N 130.454 130.454 128.215 2.239 RESID 66 (F): HA 5.398 5.398 4.677 0.721 RESID 66 (F): CA 54.513 54.513 58.031 -3.518 RESID 66 (F): CB 40.034 40.034 39.452 0.582 RESID 66 (F): H 9.942 9.942 8.414 1.528 RESID 67 (V): N 130.593 130.593 124.853 5.740 RESID 67 (V): HA 3.930 3.930 4.398 -0.468 RESID 67 (V): CA 60.704 60.704 59.040 1.664 RESID 67 (V): CB 31.645 31.645 34.463 -2.818 RESID 67 (V): H 9.013 9.013 7.511 1.502 RESID 68 (S): N 121.628 121.628 112.245 9.383 RESID 68 (S): HA 4.388 4.388 4.208 0.179 RESID 68 (S): CA 58.545 58.545 58.715 -0.170 RESID 68 (S): CB 65.099 65.099 63.494 1.605 RESID 68 (S): H 8.722 8.722 8.251 0.471 RESID 69 (S): N 123.847 123.847 116.673 7.174 RESID 69 (S): HA 5.054 5.054 4.209 0.845 RESID 69 (S): CA 58.019 58.019 59.747 -1.728 RESID 69 (S): CB 62.658 62.658 62.235 0.423 RESID 69 (S): H 8.317 8.317 8.605 -0.288 RESID 70 (D): N 121.367 121.367 124.110 -2.743 RESID 70 (D): HA 4.862 4.862 4.908 -0.046 RESID 70 (D): CA 57.500 57.500 53.902 3.598 RESID 70 (D): CB 43.024 43.024 41.205 1.819 RESID 70 (D): H 9.394 9.394 8.931 0.463 RESID 71 (R): N 119.732 119.732 117.720 2.012 RESID 71 (R): HA 4.189 4.189 2.590 1.599 RESID 71 (R): CA 57.946 57.946 57.230 0.716 RESID 71 (R): CB 30.408 30.408 29.298 1.110 RESID 71 (R): H 9.984 9.984 7.911 2.073 RESID 72 (S): N 109.111 109.111 113.126 -4.015 RESID 72 (S): HA 4.341 4.341 4.221 0.120 RESID 72 (S): CA 57.149 57.149 57.487 -0.338 RESID 72 (S): CB 65.998 65.998 62.712 3.286 RESID 72 (S): H 7.284 7.284 7.613 -0.329 RESID 73 (E): N 124.185 124.185 126.443 -2.258 RESID 73 (E): HA 2.976 2.976 3.398 -0.422 RESID 73 (E): CA 59.207 59.207 59.039 0.168 RESID 73 (E): CB 30.047 30.047 29.112 0.935 RESID 73 (E): H 8.626 8.626 8.688 -0.062 RESID 74 (D): N 117.913 117.913 118.274 -0.361 RESID 74 (D): HA 4.458 4.458 4.108 0.350 RESID 74 (D): CA 57.830 57.830 56.618 1.212 RESID 74 (D): CB 40.244 40.244 39.752 0.492 RESID 74 (D): H 8.207 8.207 8.276 -0.069 RESID 75 (D): N 120.112 120.112 119.238 0.874 RESID 75 (D): HA 4.262 4.262 4.387 -0.125 RESID 75 (D): CA 57.515 57.515 56.074 1.441 RESID 75 (D): CB 41.136 41.136 38.812 2.324 RESID 75 (D): H 7.859 7.859 8.067 -0.208 RESID 76 (M): N 121.229 121.229 120.353 0.876 RESID 76 (M): HA 4.355 4.355 4.241 0.114 RESID 76 (M): CA 59.524 59.524 59.214 0.310 RESID 76 (M): CB 31.829 31.829 32.637 -0.808 RESID 76 (M): H 7.635 7.635 7.623 0.012 RESID 77 (F): N 116.424 116.424 117.483 -1.059 RESID 77 (F): HA 4.254 4.254 4.378 -0.124 RESID 77 (F): CA 63.403 63.403 57.478 5.925 RESID 77 (F): CB 38.677 38.677 36.962 1.715 RESID 77 (F): H 7.809 7.809 7.119 0.690 RESID 78 (Q): N 121.132 121.132 119.193 1.939 RESID 78 (Q): HA 4.001 4.001 4.048 -0.047 RESID 78 (Q): CA 59.255 59.255 59.404 -0.148 RESID 78 (Q): CB 27.991 27.991 28.335 -0.344 RESID 78 (Q): H 8.378 8.378 8.497 -0.119 RESID 79 (Y): N 120.392 120.392 119.447 0.945 RESID 79 (Y): HA 4.251 4.251 4.210 0.041 RESID 79 (Y): CA 56.748 56.748 62.317 -5.569 RESID 79 (Y): CB 37.493 37.493 38.320 -0.827 RESID 79 (Y): H 8.211 8.211 7.881 0.330 RESID 80 (M): N 116.007 116.007 118.475 -2.468 RESID 80 (M): HA 3.102 3.102 4.370 -1.268 RESID 80 (M): CA 59.245 59.245 58.931 0.314 RESID 80 (M): CB 34.241 34.241 32.842 1.399 RESID 80 (M): H 7.858 7.858 7.813 0.045 RESID 81 (M): N 115.868 115.868 116.661 -0.793 RESID 81 (M): HA 4.026 4.026 4.364 -0.338 RESID 81 (M): CA 57.124 57.124 56.426 0.698 RESID 81 (M): CB 31.568 31.568 32.128 -0.560 RESID 81 (M): H 8.344 8.344 8.173 0.171 RESID 82 (E): N 119.568 119.568 117.169 2.399 RESID 82 (E): HA 4.081 4.081 4.111 -0.030 RESID 82 (E): CA 59.506 59.506 57.939 1.567 RESID 82 (E): CB 31.068 31.068 30.049 1.018 RESID 82 (E): H 8.174 8.174 8.316 -0.142 RESID 83 (S): N 106.148 106.148 107.032 -0.884 RESID 83 (S): HA 4.723 4.723 4.480 0.243 RESID 83 (S): CA 58.177 58.177 58.907 -0.730 RESID 83 (S): CB 66.549 66.549 62.790 3.759 RESID 83 (S): H 7.883 7.883 7.537 0.346 RESID 84 (H): N 119.993 119.993 123.070 -3.077 RESID 84 (H): HA 3.766 3.766 4.286 -0.520 RESID 84 (H): CA 57.834 57.834 56.236 1.598 RESID 84 (H): CB 30.971 30.971 31.388 -0.417 RESID 84 (H): H 7.732 7.732 7.488 0.244 RESID 85 (G): CA 44.663 44.663 45.076 -0.413 RESID 86 (D): N 121.042 121.042 123.992 -2.950 RESID 86 (D): HA 4.701 4.701 4.812 -0.111 RESID 86 (D): CA 53.352 53.352 53.078 0.274 RESID 86 (D): CB 38.923 38.923 39.001 -0.078 RESID 86 (D): H 8.616 8.616 8.450 0.166 RESID 87 (W): N 118.463 118.463 119.010 -0.547 RESID 87 (W): HA 5.075 5.075 4.722 0.353 RESID 87 (W): CA 54.955 54.955 57.724 -2.769 RESID 87 (W): CB 27.092 27.092 30.095 -3.003 RESID 87 (W): H 7.293 7.293 7.502 -0.209 RESID 88 (L): N 117.483 117.483 117.114 0.369 RESID 88 (L): HA 5.205 5.205 4.645 0.560 RESID 88 (L): CA 53.637 53.637 53.929 -0.292 RESID 88 (L): CB 46.927 46.927 45.778 1.149 RESID 88 (L): H 7.857 7.857 8.420 -0.563 RESID 89 (A): N 119.521 119.521 120.886 -1.365 RESID 89 (A): HA 5.492 5.492 4.939 0.553 RESID 89 (A): CA 51.070 51.070 51.023 0.047 RESID 89 (A): CB 23.184 23.184 21.581 1.603 RESID 89 (A): H 9.062 9.062 8.038 1.024 RESID 90 (I): N 121.459 121.459 124.046 -2.587 RESID 90 (I): HA 4.367 4.367 4.196 0.171 RESID 90 (I): CA 59.316 59.316 59.325 -0.009 RESID 90 (I): CB 39.208 39.208 37.532 1.676 RESID 90 (I): H 7.955 7.955 8.038 -0.083 RESID 91 (P): HA 4.192 4.192 4.179 0.013 RESID 91 (P): CA 64.387 64.387 62.941 1.446 RESID 91 (P): CB 31.901 31.901 31.578 0.323 RESID 92 (Y): N 125.534 125.534 121.293 4.241 RESID 92 (Y): HA 3.849 3.849 4.077 -0.228 RESID 92 (Y): CA 60.635 60.635 60.058 0.577 RESID 92 (Y): CB 39.190 39.190 37.212 1.978 RESID 92 (Y): H 8.882 8.882 7.972 0.910 RESID 93 (R): N 122.924 122.924 118.606 4.318 RESID 93 (R): HA 3.427 3.427 4.372 -0.945 RESID 93 (R): CA 57.434 57.434 56.249 1.185 RESID 93 (R): CB 27.798 27.798 29.778 -1.980 RESID 93 (R): H 8.907 8.907 7.587 1.320 RESID 94 (S): N 112.618 112.618 117.488 -4.870 RESID 94 (S): HA 4.427 4.427 4.717 -0.290 RESID 94 (S): CA 57.839 57.839 57.064 0.775 RESID 94 (S): CB 65.984 65.984 61.990 3.994 RESID 94 (S): H 7.564 7.564 8.551 -0.987 RESID 95 (G): CA 48.202 48.202 48.361 -0.159 RESID 96 (P): HA 4.331 4.331 4.064 0.267 RESID 96 (P): CA 65.763 65.763 65.091 0.672 RESID 96 (P): CB 31.787 31.787 31.174 0.613 RESID 97 (A): N 118.058 118.058 119.564 -1.506 RESID 97 (A): HA 3.840 3.840 4.268 -0.428 RESID 97 (A): CA 55.311 55.311 54.994 0.317 RESID 97 (A): CB 17.730 17.730 18.701 -0.971 RESID 97 (A): H 7.086 7.086 8.833 -1.747 RESID 98 (S): N 116.381 116.381 115.637 0.744 RESID 98 (S): HA 4.070 4.070 4.199 -0.129 RESID 98 (S): CA 61.361 61.361 60.835 0.526 RESID 98 (S): CB 62.183 62.183 63.245 -1.062 RESID 98 (S): H 7.828 7.828 8.681 -0.853 RESID 99 (N): N 121.093 121.093 121.216 -0.123 RESID 99 (N): HA 4.197 4.197 4.391 -0.194 RESID 99 (N): CA 55.886 55.886 55.852 0.034 RESID 99 (N): CB 37.363 37.363 37.777 -0.414 RESID 99 (N): H 8.356 8.356 7.974 0.382 RESID 100 (V): N 119.270 119.270 120.172 -0.902 RESID 100 (V): HA 3.333 3.333 3.613 -0.280 RESID 100 (V): CA 66.160 66.160 67.167 -1.007 RESID 100 (V): CB 31.516 31.516 31.616 -0.100 RESID 100 (V): H 8.296 8.296 7.718 0.578 RESID 101 (T): N 116.662 116.662 116.344 0.318 RESID 101 (T): HA 3.724 3.724 3.997 -0.273 RESID 101 (T): CA 67.133 67.133 66.903 0.231 RESID 101 (T): CB 68.846 68.846 68.551 0.295 RESID 101 (T): H 7.319 7.319 7.692 -0.373 RESID 102 (A): N 120.931 120.931 122.598 -1.667 RESID 102 (A): HA 4.024 4.024 4.176 -0.152 RESID 102 (A): CA 54.125 54.125 54.392 -0.268 RESID 102 (A): CB 18.201 18.201 18.323 -0.122 RESID 102 (A): H 7.539 7.539 8.503 -0.964 RESID 103 (K): N 119.846 119.846 119.078 0.768 RESID 103 (K): HA 3.687 3.687 4.037 -0.350 RESID 103 (K): CA 58.707 58.707 58.334 0.373 RESID 103 (K): CB 32.022 32.022 32.614 -0.592 RESID 103 (K): H 7.896 7.896 7.867 0.029 RESID 104 (Y): N 112.332 112.332 118.016 -5.684 RESID 104 (Y): HA 4.578 4.578 4.352 0.226 RESID 104 (Y): CA 57.934 57.934 59.877 -1.943 RESID 104 (Y): CB 38.245 38.245 38.992 -0.747 RESID 104 (Y): H 6.948 6.948 7.931 -0.983 RESID 105 (G): N 108.921 108.921 107.616 1.305 RESID 105 (G): CA 47.053 47.053 45.531 1.522 RESID 105 (G): H 7.505 7.505 7.390 0.115 RESID 106 (I): N 117.119 117.119 121.021 -3.902 RESID 106 (I): HA 3.729 3.729 3.811 -0.082 RESID 106 (I): CA 59.402 59.402 62.362 -2.960 RESID 106 (I): CB 35.437 35.437 37.057 -1.620 RESID 106 (I): H 7.119 7.119 8.213 -1.094 RESID 107 (T): HA 4.285 4.285 4.063 0.222 RESID 107 (T): CA 60.991 60.991 63.473 -2.482 RESID 107 (T): CB 69.799 69.799 67.297 2.502 RESID 108 (G): N 110.872 110.872 108.894 1.978 RESID 108 (G): CA 44.987 44.987 44.184 0.803 RESID 108 (G): H 7.633 7.633 8.179 -0.546 RESID 109 (I): N 112.955 112.955 119.057 -6.102 RESID 109 (I): HA 4.391 4.391 4.071 0.320 RESID 109 (I): CA 58.377 58.377 57.639 0.737 RESID 109 (I): CB 39.976 39.976 36.093 3.883 RESID 109 (I): H 7.735 7.735 7.446 0.289 RESID 110 (P): HA 5.134 5.134 4.721 0.413 RESID 110 (P): CA 61.464 61.464 62.448 -0.984 RESID 110 (P): CB 36.267 36.267 32.863 3.404 RESID 111 (A): N 122.173 122.173 124.014 -1.841 RESID 111 (A): HA 4.641 4.641 4.598 0.043 RESID 111 (A): CA 51.798 51.798 51.691 0.108 RESID 111 (A): CB 22.743 22.743 21.567 1.176 RESID 111 (A): H 8.723 8.723 8.185 0.538 RESID 112 (L): N 126.013 126.013 121.546 4.467 RESID 112 (L): HA 5.749 5.749 5.468 0.281 RESID 112 (L): CA 53.943 53.943 54.070 -0.127 RESID 112 (L): CB 44.871 44.871 46.111 -1.240 RESID 112 (L): H 9.376 9.376 8.385 0.991 RESID 113 (V): N 129.217 129.217 125.209 4.008 RESID 113 (V): HA 4.415 4.415 4.345 0.070 RESID 113 (V): CA 61.503 61.503 60.292 1.211 RESID 113 (V): CB 34.724 34.724 34.962 -0.238 RESID 113 (V): H 9.041 9.041 9.268 -0.227 RESID 114 (I): N 127.341 127.341 127.424 -0.083 RESID 114 (I): HA 4.587 4.587 4.553 0.034 RESID 114 (I): CA 57.496 57.496 58.639 -1.143 RESID 114 (I): CB 35.291 35.291 38.446 -3.155 RESID 114 (I): H 8.931 8.931 8.228 0.703 RESID 115 (V): N 123.619 123.619 121.998 1.621 RESID 115 (V): HA 4.977 4.977 4.949 0.028 RESID 115 (V): CA 59.128 59.128 59.048 0.080 RESID 115 (V): CB 36.184 36.184 36.232 -0.048 RESID 115 (V): H 9.395 9.395 9.230 0.165 RESID 116 (K): N 120.342 120.342 122.689 -2.347 RESID 116 (K): HA 4.750 4.750 4.352 0.398 RESID 116 (K): CA 56.252 56.252 56.483 -0.231 RESID 116 (K): CB 34.246 34.246 33.128 1.118 RESID 116 (K): H 8.757 8.757 9.230 -0.473 RESID 117 (K): N 120.924 120.924 124.640 -3.716 RESID 117 (K): HA 3.767 3.767 4.050 -0.283 RESID 117 (K): CA 59.716 59.716 59.129 0.587 RESID 117 (K): CB 31.720 31.720 32.041 -0.321 RESID 117 (K): H 7.816 7.816 8.506 -0.690 RESID 118 (D): N 113.398 113.398 115.987 -2.589 RESID 118 (D): HA 4.321 4.321 4.457 -0.136 RESID 118 (D): CA 53.613 53.613 55.206 -1.593 RESID 118 (D): CB 39.919 39.919 41.382 -1.463 RESID 118 (D): H 7.467 7.467 8.413 -0.946 RESID 119 (G): N 109.597 109.597 107.456 2.141 RESID 119 (G): CA 44.876 44.876 44.955 -0.079 RESID 119 (G): H 8.727 8.727 8.288 0.439 RESID 120 (T): N 119.672 119.672 115.106 4.566 RESID 120 (T): HA 3.904 3.904 4.430 -0.526 RESID 120 (T): CA 64.691 64.691 61.707 2.984 RESID 120 (T): CB 68.816 68.816 69.749 -0.933 RESID 120 (T): H 8.269 8.269 7.162 1.107 RESID 121 (L): N 129.303 129.303 126.938 2.365 RESID 121 (L): HA 4.136 4.136 4.369 -0.233 RESID 121 (L): CA 56.730 56.730 54.858 1.872 RESID 121 (L): CB 42.736 42.736 43.087 -0.351 RESID 121 (L): H 8.775 8.775 8.664 0.111 RESID 122 (I): N 126.490 126.490 124.371 2.119 RESID 122 (I): HA 4.104 4.104 4.380 -0.276 RESID 122 (I): CA 62.904 62.904 60.886 2.018 RESID 122 (I): CB 38.394 38.394 40.007 -1.613 RESID 122 (I): H 8.996 8.996 8.199 0.797 RESID 123 (S): N 109.492 109.492 115.879 -6.387 RESID 123 (S): HA 4.682 4.682 4.670 0.012 RESID 123 (S): CA 56.933 56.933 57.521 -0.588 RESID 123 (S): CB 65.242 65.242 64.707 0.535 RESID 123 (S): H 7.883 7.883 7.700 0.183 RESID 124 (M): N 125.779 125.779 125.104 0.675 RESID 124 (M): HA 4.802 4.802 4.227 0.575 RESID 124 (M): CA 54.851 54.851 57.503 -2.652 RESID 124 (M): CB 31.795 31.795 32.267 -0.472 RESID 124 (M): H 9.306 9.306 8.615 0.691 RESID 125 (N): N 120.193 120.193 119.722 0.471 RESID 125 (N): HA 5.281 5.281 4.691 0.590 RESID 125 (N): CA 51.599 51.599 53.152 -1.553 RESID 125 (N): CB 38.458 38.458 37.504 0.954 RESID 125 (N): H 8.668 8.668 8.419 0.249 RESID 126 (G): N 107.012 107.012 108.584 -1.572 RESID 126 (G): CA 48.235 48.235 44.871 3.364 RESID 126 (G): H 7.797 7.797 9.109 -1.312 RESID 127 (R): N 120.831 120.831 122.856 -2.025 RESID 127 (R): HA 3.910 3.910 4.305 -0.395 RESID 127 (R): CA 59.246 59.246 60.137 -0.891 RESID 127 (R): CB 29.783 29.783 29.798 -0.015 RESID 127 (R): H 8.532 8.532 8.021 0.511 RESID 128 (G): N 106.888 106.888 106.220 0.668 RESID 128 (G): CA 46.893 46.893 47.298 -0.405 RESID 128 (G): H 7.772 7.772 9.132 -1.360 RESID 129 (E): N 122.097 122.097 121.537 0.560 RESID 129 (E): HA 4.050 4.050 4.070 -0.020 RESID 129 (E): CA 59.847 59.847 59.534 0.313 RESID 129 (E): CB 29.415 29.415 29.258 0.157 RESID 129 (E): H 8.182 8.182 8.086 0.096 RESID 130 (V): N 119.726 119.726 121.198 -1.472 RESID 130 (V): HA 3.627 3.627 3.246 0.381 RESID 130 (V): CA 66.988 66.988 66.027 0.961 RESID 130 (V): CB 31.900 31.900 31.313 0.587 RESID 130 (V): H 8.694 8.694 8.724 -0.030 RESID 131 (Q): N 118.808 118.808 118.354 0.454 RESID 131 (Q): HA 3.985 3.985 3.885 0.100 RESID 131 (Q): CA 59.851 59.851 58.861 0.991 RESID 131 (Q): CB 28.784 28.784 28.554 0.230 RESID 131 (Q): H 8.431 8.431 8.329 0.102 RESID 132 (S): N 109.979 109.979 114.682 -4.703 RESID 132 (S): HA 4.408 4.408 4.314 0.094 RESID 132 (S): CA 60.679 60.679 60.953 -0.274 RESID 132 (S): CB 64.038 64.038 63.781 0.257 RESID 132 (S): H 7.854 7.854 8.011 -0.157 RESID 133 (L): N 118.698 118.698 120.884 -2.186 RESID 133 (L): HA 4.487 4.487 4.404 0.083 RESID 133 (L): CA 54.887 54.887 54.980 -0.093 RESID 133 (L): CB 44.817 44.817 42.539 2.278 RESID 133 (L): H 8.360 8.360 8.069 0.291 RESID 134 (G): N 112.911 112.911 107.769 5.142 RESID 134 (G): CA 44.954 44.954 45.934 -0.980 RESID 134 (G): H 8.593 8.593 8.287 0.306 RESID 135 (P): HA 4.082 4.082 4.226 -0.144 RESID 135 (P): CA 65.072 65.072 64.499 0.573 RESID 135 (P): CB 31.842 31.842 31.590 0.252 RESID 136 (R): N 117.221 117.221 117.100 0.121 RESID 136 (R): HA 3.993 3.993 4.252 -0.259 RESID 136 (R): CA 57.940 57.940 57.344 0.596 RESID 136 (R): CB 28.873 28.873 29.412 -0.539 RESID 136 (R): H 7.372 7.372 7.962 -0.590 RESID 137 (A): N 122.743 122.743 123.662 -0.919 RESID 137 (A): HA 3.297 3.297 4.045 -0.748 RESID 137 (A): CA 54.266 54.266 54.116 0.150 RESID 137 (A): CB 17.601 17.601 17.856 -0.255 RESID 137 (A): H 7.977 7.977 8.273 -0.296 RESID 138 (F): N 113.225 113.225 119.449 -6.224 RESID 138 (F): HA 3.412 3.412 3.959 -0.547 RESID 138 (F): CA 60.876 60.876 60.850 0.026 RESID 138 (F): CB 39.989 39.989 38.899 1.090 RESID 138 (F): H 6.594 6.594 7.578 -0.984 RESID 139 (Q): N 114.760 114.760 118.386 -3.626 RESID 139 (Q): HA 3.663 3.663 3.688 -0.025 RESID 139 (Q): CA 58.134 58.134 58.384 -0.250 RESID 139 (Q): CB 27.627 27.627 28.386 -0.759 RESID 139 (Q): H 6.994 6.994 7.789 -0.795 RESID 140 (N): N 115.701 115.701 118.195 -2.494 RESID 140 (N): HA 4.297 4.297 4.569 -0.272 RESID 140 (N): CA 55.090 55.090 55.260 -0.170 RESID 140 (N): CB 37.213 37.213 38.317 -1.104 RESID 140 (N): H 6.664 6.664 8.399 -1.735 RESID 141 (W): N 121.066 121.066 118.618 2.448 RESID 141 (W): HA 4.417 4.417 4.486 -0.069 RESID 141 (W): CA 57.380 57.380 59.154 -1.774 RESID 141 (W): CB 28.675 28.675 29.105 -0.430 RESID 141 (W): H 7.326 7.326 8.228 -0.902 RESID 142 (A): N 117.032 117.032 117.360 -0.328 RESID 142 (A): HA 3.925 3.925 4.381 -0.456 RESID 142 (A): CA 52.776 52.776 50.982 1.794 RESID 142 (A): CB 18.420 18.420 19.123 -0.703 RESID 142 (A): H 7.772 7.772 7.106 0.666 N HA C CA CB H RESID 4 (I): -6.451 0.316 ----- -3.387 1.018 -1.370 RESID 5 (Q): -1.015 -0.027 ----- 0.215 0.528 -0.925 RESID 6 (G): 0.649 ----- ----- 1.610 ----- 0.237 RESID 7 (I): -2.889 -0.081 ----- 1.137 -0.117 -0.417 RESID 8 (K): -0.549 -0.152 ----- 0.945 -0.395 -0.226 RESID 9 (L): -2.759 0.446 ----- -0.917 -0.267 -0.220 RESID 10 (V): -7.222 0.831 ----- -0.995 2.664 0.791 RESID 11 (K): -6.972 0.393 ----- -0.853 2.307 -0.780 RESID 12 (K): -2.766 0.591 ----- 0.109 1.129 0.567 RESID 13 (N): -2.746 -0.079 ----- -1.067 -0.516 -0.645 RESID 14 (R): -1.008 0.103 ----- 0.966 -0.116 0.544 RESID 15 (C): 1.556 -0.207 ----- 2.861 -2.751 -0.089 RESID 16 (E): 1.816 -0.152 ----- 0.177 -0.605 0.256 RESID 17 (V): -0.299 0.040 ----- -0.549 0.186 0.141 RESID 18 (N): 2.635 -0.282 ----- 1.470 0.256 0.110 RESID 19 (A): -0.198 -0.145 ----- 1.478 0.996 0.398 RESID 20 (N): -2.652 -0.191 ----- -0.734 -1.426 0.363 RESID 21 (E): 1.403 -0.272 ----- 0.290 0.451 -0.724 RESID 22 (A): -3.079 -0.087 ----- -0.234 0.562 0.046 RESID 23 (L): -3.933 0.198 ----- -1.735 -0.447 -0.068 RESID 24 (K): 3.965 0.168 ----- ----- ----- -0.593 RESID 25 (D): ----- -0.042 ----- -3.777 ----- ----- RESID 27 (D): ----- -0.102 ----- 0.804 0.320 ----- RESID 28 (I): 0.599 0.077 ----- -0.718 -1.666 -0.744 RESID 29 (I): 5.689 -0.093 ----- -1.834 -2.507 -0.161 RESID 30 (G): -0.440 ----- ----- 0.221 ----- -0.274 RESID 31 (F): -0.467 0.494 ----- -0.287 0.341 0.088 RESID 32 (Y): -0.409 0.712 ----- -3.269 ----- 0.474 RESID 33 (F): 3.936 0.690 ----- 0.276 -1.818 0.958 RESID 34 (S): -4.817 0.791 ----- ----- 1.946 -0.796 RESID 35 (A): -5.266 0.362 ----- -0.441 5.605 -0.692 RESID 36 (H): 3.420 -1.530 ----- 1.859 4.311 1.678 RESID 37 (W): -8.295 0.143 ----- -3.217 -0.033 -1.054 RESID 38 (C): 7.318 1.424 ----- -3.932 2.230 -0.174 RESID 42 (R): ----- -0.329 ----- 2.046 -0.634 ----- RESID 43 (G): 19.116 ----- ----- 1.093 ----- -0.723 RESID 44 (F): -0.789 0.084 ----- -0.377 0.114 -0.300 RESID 45 (T): -1.394 -0.942 ----- 1.116 0.939 -0.254 RESID 46 (P): ----- 0.059 ----- 0.459 0.334 ----- RESID 47 (I): -0.140 -0.094 ----- -0.900 -0.137 -0.852 RESID 48 (L): 1.144 -0.376 ----- -0.855 0.292 -0.343 RESID 49 (A): 0.272 0.059 ----- 0.979 -0.521 0.494 RESID 50 (D): 1.308 -0.203 ----- 0.416 -0.080 0.474 RESID 51 (M): -0.703 -0.336 ----- 1.415 -1.033 -0.254 RESID 52 (Y): 1.763 -0.558 ----- 2.478 3.151 -0.150 RESID 53 (S): -4.633 0.464 ----- 0.557 0.149 0.330 RESID 54 (E): -2.857 -0.015 ----- 0.304 -0.082 -0.371 RESID 55 (L): -0.945 0.018 ----- -0.075 -1.260 -0.372 RESID 56 (V): 0.530 0.229 ----- -1.062 -0.071 0.260 RESID 57 (D): 2.591 0.137 ----- 0.065 -0.538 0.108 RESID 58 (D): 1.251 0.099 ----- 0.113 0.525 -0.174 RESID 59 (S): -0.763 -0.071 ----- -0.295 -1.008 -0.158 RESID 60 (A): -0.526 0.061 ----- -2.056 -0.354 -0.438 RESID 61 (P): ----- 0.469 ----- -1.645 -0.850 ----- RESID 62 (F): 12.294 0.911 ----- -1.156 2.699 0.136 RESID 63 (E): 6.443 3.347 ----- 0.671 1.844 -0.253 RESID 64 (I): 2.428 -0.011 ----- -1.999 -0.622 1.570 RESID 65 (I): -3.168 -0.001 ----- -0.116 1.742 -0.088 RESID 66 (F): 2.239 0.721 ----- -3.518 0.582 1.528 RESID 67 (V): 5.740 -0.468 ----- 1.664 -2.818 1.502 RESID 68 (S): 9.383 0.179 ----- -0.170 1.605 0.471 RESID 69 (S): 7.174 0.845 ----- -1.728 0.423 -0.288 RESID 70 (D): -2.743 -0.046 ----- 3.598 1.819 0.463 RESID 71 (R): 2.012 1.599 ----- 0.716 1.110 2.073 RESID 72 (S): -4.015 0.120 ----- -0.338 3.286 -0.329 RESID 73 (E): -2.258 -0.422 ----- 0.168 0.935 -0.062 RESID 74 (D): -0.361 0.350 ----- 1.212 0.492 -0.069 RESID 75 (D): 0.874 -0.125 ----- 1.441 2.324 -0.208 RESID 76 (M): 0.876 0.114 ----- 0.310 -0.808 0.012 RESID 77 (F): -1.059 -0.124 ----- 5.925 1.715 0.690 RESID 78 (Q): 1.939 -0.047 ----- -0.148 -0.344 -0.119 RESID 79 (Y): 0.945 0.041 ----- -5.569 -0.827 0.330 RESID 80 (M): -2.468 -1.268 ----- 0.314 1.399 0.045 RESID 81 (M): -0.793 -0.338 ----- 0.698 -0.560 0.171 RESID 82 (E): 2.399 -0.030 ----- 1.567 1.018 -0.142 RESID 83 (S): -0.884 0.243 ----- -0.730 3.759 0.346 RESID 84 (H): -3.077 -0.520 ----- 1.598 -0.417 0.244 RESID 85 (G): ----- ----- ----- -0.413 ----- ----- RESID 86 (D): -2.950 -0.111 ----- 0.274 -0.078 0.166 RESID 87 (W): -0.547 0.353 ----- -2.769 -3.003 -0.209 RESID 88 (L): 0.369 0.560 ----- -0.292 1.149 -0.563 RESID 89 (A): -1.365 0.553 ----- 0.047 1.603 1.024 RESID 90 (I): -2.587 0.171 ----- -0.009 1.676 -0.083 RESID 91 (P): ----- 0.013 ----- 1.446 0.323 ----- RESID 92 (Y): 4.241 -0.228 ----- 0.577 1.978 0.910 RESID 93 (R): 4.318 -0.945 ----- 1.185 -1.980 1.320 RESID 94 (S): -4.870 -0.290 ----- 0.775 3.994 -0.987 RESID 95 (G): ----- ----- ----- -0.159 ----- ----- RESID 96 (P): ----- 0.267 ----- 0.672 0.613 ----- RESID 97 (A): -1.506 -0.428 ----- 0.317 -0.971 -1.747 RESID 98 (S): 0.744 -0.129 ----- 0.526 -1.062 -0.853 RESID 99 (N): -0.123 -0.194 ----- 0.034 -0.414 0.382 RESID 100 (V): -0.902 -0.280 ----- -1.007 -0.100 0.578 RESID 101 (T): 0.318 -0.273 ----- 0.231 0.295 -0.373 RESID 102 (A): -1.667 -0.152 ----- -0.268 -0.122 -0.964 RESID 103 (K): 0.768 -0.350 ----- 0.373 -0.592 0.029 RESID 104 (Y): -5.684 0.226 ----- -1.943 -0.747 -0.983 RESID 105 (G): 1.305 ----- ----- 1.522 ----- 0.115 RESID 106 (I): -3.902 -0.082 ----- -2.960 -1.620 -1.094 RESID 107 (T): ----- 0.222 ----- -2.482 2.502 ----- RESID 108 (G): 1.978 ----- ----- 0.803 ----- -0.546 RESID 109 (I): -6.102 0.320 ----- 0.737 3.883 0.289 RESID 110 (P): ----- 0.413 ----- -0.984 3.404 ----- RESID 111 (A): -1.841 0.043 ----- 0.108 1.176 0.538 RESID 112 (L): 4.467 0.281 ----- -0.127 -1.240 0.991 RESID 113 (V): 4.008 0.070 ----- 1.211 -0.238 -0.227 RESID 114 (I): -0.083 0.034 ----- -1.143 -3.155 0.703 RESID 115 (V): 1.621 0.028 ----- 0.080 -0.048 0.165 RESID 116 (K): -2.347 0.398 ----- -0.231 1.118 -0.473 RESID 117 (K): -3.716 -0.283 ----- 0.587 -0.321 -0.690 RESID 118 (D): -2.589 -0.136 ----- -1.593 -1.463 -0.946 RESID 119 (G): 2.141 ----- ----- -0.079 ----- 0.439 RESID 120 (T): 4.566 -0.526 ----- 2.984 -0.933 1.107 RESID 121 (L): 2.365 -0.233 ----- 1.872 -0.351 0.111 RESID 122 (I): 2.119 -0.276 ----- 2.018 -1.613 0.797 RESID 123 (S): -6.387 0.012 ----- -0.588 0.535 0.183 RESID 124 (M): 0.675 0.575 ----- -2.652 -0.472 0.691 RESID 125 (N): 0.471 0.590 ----- -1.553 0.954 0.249 RESID 126 (G): -1.572 ----- ----- 3.364 ----- -1.312 RESID 127 (R): -2.025 -0.395 ----- -0.891 -0.015 0.511 RESID 128 (G): 0.668 ----- ----- -0.405 ----- -1.360 RESID 129 (E): 0.560 -0.020 ----- 0.313 0.157 0.096 RESID 130 (V): -1.472 0.381 ----- 0.961 0.587 -0.030 RESID 131 (Q): 0.454 0.100 ----- 0.991 0.230 0.102 RESID 132 (S): -4.703 0.094 ----- -0.274 0.257 -0.157 RESID 133 (L): -2.186 0.083 ----- -0.093 2.278 0.291 RESID 134 (G): 5.142 ----- ----- -0.980 ----- 0.306 RESID 135 (P): ----- -0.144 ----- 0.573 0.252 ----- RESID 136 (R): 0.121 -0.259 ----- 0.596 -0.539 -0.590 RESID 137 (A): -0.919 -0.748 ----- 0.150 -0.255 -0.296 RESID 138 (F): -6.224 -0.547 ----- 0.026 1.090 -0.984 RESID 139 (Q): -3.626 -0.025 ----- -0.250 -0.759 -0.795 RESID 140 (N): -2.494 -0.272 ----- -0.170 -1.104 -1.735 RESID 141 (W): 2.448 -0.069 ----- -1.774 -0.430 -0.902 RESID 142 (A): -0.328 -0.456 ----- 1.794 -0.703 0.666 DATA CS_STAT_INFO N RMS: 3.809 ppm Count: 123 Average Difference: 0.089 +/- 3.824 ppm DATA CS_STAT_INFO HA RMS: 0.538 ppm Count: 147 Average Difference: -0.045 +/- 0.538 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.568 ppm Count: 134 Average Difference: 0.025 +/- 1.574 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 122 Average Difference: -0.281 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 123 Average Difference: 0.034 +/- 0.692 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.203 0.420 RESID 3 (F): CA 57.933 57.933 57.770 0.162 RESID 3 (F): CB 38.383 38.383 39.178 -0.795 RESID 4 (I): N 112.467 112.467 117.192 -4.725 RESID 4 (I): HA 4.450 4.450 3.854 0.596 RESID 4 (I): CA 59.220 59.220 62.799 -3.579 RESID 4 (I): CB 38.837 38.837 37.949 0.888 RESID 4 (I): H 7.069 7.069 8.148 -1.079 RESID 5 (Q): N 120.035 120.035 119.989 0.046 RESID 5 (Q): HA 4.022 4.022 3.981 0.041 RESID 5 (Q): CA 57.379 57.379 57.802 -0.423 RESID 5 (Q): CB 28.378 28.378 28.864 -0.486 RESID 5 (Q): H 7.269 7.269 7.999 -0.730 RESID 6 (G): N 111.913 111.913 110.769 1.144 RESID 6 (G): CA 46.222 46.222 44.895 1.327 RESID 6 (G): H 8.616 8.616 8.602 0.014 RESID 7 (I): N 114.203 114.203 115.619 -1.416 RESID 7 (I): HA 4.692 4.692 4.761 -0.069 RESID 7 (I): CA 60.192 60.192 59.400 0.792 RESID 7 (I): CB 39.846 39.846 39.534 0.312 RESID 7 (I): H 7.209 7.209 7.529 -0.320 RESID 8 (K): N 120.089 120.089 118.652 1.437 RESID 8 (K): HA 4.835 4.835 4.910 -0.075 RESID 8 (K): CA 55.430 55.430 56.056 -0.625 RESID 8 (K): CB 33.160 33.160 33.216 -0.056 RESID 8 (K): H 8.000 8.000 8.242 -0.242 RESID 9 (L): N 120.612 120.612 118.260 2.352 RESID 9 (L): HA 4.935 4.935 4.584 0.351 RESID 9 (L): CA 52.867 52.867 54.734 -1.867 RESID 9 (L): CB 44.827 44.827 47.497 -2.670 RESID 9 (L): H 8.624 8.624 8.266 0.358 RESID 10 (V): N 113.845 113.845 121.310 -7.465 RESID 10 (V): HA 5.527 5.527 4.987 0.540 RESID 10 (V): CA 59.176 59.176 60.831 -1.655 RESID 10 (V): CB 36.182 36.182 34.910 1.272 RESID 10 (V): H 9.139 9.139 8.562 0.577 RESID 11 (K): N 119.776 119.776 125.566 -5.790 RESID 11 (K): HA 4.836 4.836 4.756 0.080 RESID 11 (K): CA 54.883 54.883 54.411 0.472 RESID 11 (K): CB 34.935 34.935 33.466 1.469 RESID 11 (K): H 7.814 7.814 8.724 -0.910 RESID 12 (K): N 118.274 118.274 122.723 -4.449 RESID 12 (K): HA 4.404 4.404 3.767 0.637 RESID 12 (K): CA 58.682 58.682 59.275 -0.593 RESID 12 (K): CB 32.850 32.850 31.850 1.000 RESID 12 (K): H 9.552 9.552 8.774 0.778 RESID 13 (N): N 114.092 114.092 116.781 -2.689 RESID 13 (N): HA 4.487 4.487 4.545 -0.058 RESID 13 (N): CA 51.666 51.666 53.473 -1.807 RESID 13 (N): CB 37.336 37.336 37.400 -0.064 RESID 13 (N): H 7.205 7.205 8.052 -0.847 RESID 14 (R): N 111.154 111.154 113.416 -2.262 RESID 14 (R): HA 3.413 3.413 3.209 0.204 RESID 14 (R): CA 58.275 58.275 57.031 1.244 RESID 14 (R): CB 26.937 26.937 27.017 -0.080 RESID 14 (R): H 8.282 8.282 7.654 0.628 RESID 15 (C): N 118.810 118.810 117.312 1.498 RESID 15 (C): HA 4.274 4.274 4.578 -0.304 RESID 15 (C): CA 60.224 60.224 56.759 3.465 RESID 15 (C): CB 27.713 27.713 30.540 -2.827 RESID 15 (C): H 7.474 7.474 7.624 -0.150 RESID 16 (E): N 122.509 122.509 121.931 0.578 RESID 16 (E): HA 5.253 5.253 5.499 -0.246 RESID 16 (E): CA 54.994 54.994 54.668 0.326 RESID 16 (E): CB 32.624 32.624 33.032 -0.408 RESID 16 (E): H 8.453 8.453 8.223 0.230 RESID 17 (V): N 117.902 117.902 118.628 -0.726 RESID 17 (V): HA 4.522 4.522 4.465 0.057 RESID 17 (V): CA 59.238 59.238 59.415 -0.177 RESID 17 (V): CB 35.254 35.254 35.426 -0.172 RESID 17 (V): H 9.125 9.125 8.842 0.283 RESID 18 (N): N 123.419 123.419 119.051 4.368 RESID 18 (N): HA 4.719 4.719 5.040 -0.321 RESID 18 (N): CA 53.869 53.869 52.807 1.062 RESID 18 (N): CB 39.195 39.195 38.679 0.516 RESID 18 (N): H 8.961 8.961 8.640 0.321 RESID 19 (A): N 129.850 129.850 129.560 0.290 RESID 19 (A): HA 3.718 3.718 3.845 -0.127 RESID 19 (A): CA 56.346 56.346 55.038 1.308 RESID 19 (A): CB 19.577 19.577 18.560 1.017 RESID 19 (A): H 9.176 9.176 8.380 0.796 RESID 20 (N): N 113.712 113.712 116.197 -2.485 RESID 20 (N): HA 4.152 4.152 4.369 -0.217 RESID 20 (N): CA 55.907 55.907 56.644 -0.737 RESID 20 (N): CB 37.001 37.001 38.532 -1.531 RESID 20 (N): H 8.731 8.731 8.415 0.316 RESID 21 (E): N 117.952 117.952 116.565 1.387 RESID 21 (E): HA 4.128 4.128 4.374 -0.246 RESID 21 (E): CA 58.099 58.099 57.656 0.443 RESID 21 (E): CB 30.190 30.190 30.138 0.052 RESID 21 (E): H 7.289 7.289 7.875 -0.586 RESID 22 (A): N 120.956 120.956 124.131 -3.175 RESID 22 (A): HA 4.111 4.111 4.192 -0.081 RESID 22 (A): CA 54.368 54.368 54.707 -0.339 RESID 22 (A): CB 19.106 19.106 18.633 0.473 RESID 22 (A): H 8.337 8.337 8.363 -0.026 RESID 23 (L): N 112.581 112.581 117.712 -5.131 RESID 23 (L): HA 4.309 4.309 4.054 0.255 RESID 23 (L): CA 53.335 53.335 55.456 -2.121 RESID 23 (L): CB 41.111 41.111 41.296 -0.185 RESID 23 (L): H 7.716 7.716 7.688 0.028 RESID 24 (K): N 122.640 122.640 118.115 4.525 RESID 24 (K): HA 3.920 3.920 3.901 0.019 RESID 24 (K): H 7.044 7.044 7.928 -0.884 RESID 25 (D): HA 4.160 4.160 4.248 -0.088 RESID 25 (D): CA 52.643 52.643 54.596 -1.953 RESID 27 (D): HA 4.881 4.881 4.585 0.296 RESID 27 (D): CA 55.908 55.908 54.005 1.903 RESID 27 (D): CB 44.256 44.256 39.850 4.406 RESID 28 (I): N 120.259 120.259 118.327 1.932 RESID 28 (I): HA 4.573 4.573 4.499 0.074 RESID 28 (I): CA 59.769 59.769 60.692 -0.923 RESID 28 (I): CB 41.055 41.055 42.670 -1.615 RESID 28 (I): H 7.934 7.934 7.325 0.609 RESID 29 (I): N 127.457 127.457 121.562 5.895 RESID 29 (I): HA 4.659 4.659 4.810 -0.151 RESID 29 (I): CA 57.773 57.773 60.158 -2.385 RESID 29 (I): CB 40.713 40.713 43.314 -2.601 RESID 29 (I): H 9.065 9.065 9.179 -0.114 RESID 30 (G): N 111.140 111.140 110.611 0.529 RESID 30 (G): CA 44.064 44.064 43.868 0.196 RESID 30 (G): H 8.562 8.562 8.757 -0.195 RESID 31 (F): N 125.329 125.329 125.649 -0.320 RESID 31 (F): HA 5.069 5.069 4.442 0.626 RESID 31 (F): CA 57.068 57.068 56.675 0.393 RESID 31 (F): CB 41.092 41.092 40.238 0.854 RESID 31 (F): H 9.470 9.470 9.262 0.208 RESID 32 (Y): N 125.400 125.400 125.673 -0.273 RESID 32 (Y): HA 5.613 5.613 4.392 1.221 RESID 32 (Y): CA 52.968 52.968 56.527 -3.559 RESID 32 (Y): H 8.741 8.741 8.104 0.637 RESID 33 (F): N 129.909 129.909 127.234 2.675 RESID 33 (F): HA 5.192 5.192 4.440 0.752 RESID 33 (F): CA 56.531 56.531 56.348 0.183 RESID 33 (F): CB 39.000 39.000 39.750 -0.750 RESID 33 (F): H 9.387 9.387 8.031 1.356 RESID 34 (S): N 113.113 113.113 117.449 -4.336 RESID 34 (S): HA 4.879 4.879 4.038 0.841 RESID 34 (S): CB 65.434 65.434 61.185 4.249 RESID 34 (S): H 7.580 7.580 8.637 -1.057 RESID 35 (A): N 123.128 123.128 126.209 -3.081 RESID 35 (A): HA 4.738 4.738 4.230 0.508 RESID 35 (A): CA 52.077 52.077 52.386 -0.309 RESID 35 (A): CB 23.102 23.102 17.970 5.132 RESID 35 (A): H 7.802 7.802 8.639 -0.837 RESID 36 (H): N 122.771 122.771 120.295 2.476 RESID 36 (H): HA 2.823 2.823 4.491 -1.668 RESID 36 (H): CA 57.855 57.855 55.864 1.991 RESID 36 (H): CB 31.728 31.728 28.654 3.074 RESID 36 (H): H 10.288 10.288 8.868 1.420 RESID 37 (W): N 108.536 108.536 118.013 -9.477 RESID 37 (W): HA 4.223 4.223 4.095 0.128 RESID 37 (W): CA 54.864 54.864 57.794 -2.930 RESID 37 (W): CB 29.149 29.149 29.309 -0.161 RESID 37 (W): H 6.593 6.593 7.646 -1.053 RESID 38 (C): N 125.838 125.838 116.765 9.073 RESID 38 (C): HA 4.629 4.629 3.439 1.190 RESID 38 (C): CA 56.001 56.001 57.105 -1.104 RESID 38 (C): CB 27.529 27.529 24.290 3.239 RESID 38 (C): H 6.215 6.215 6.538 -0.323 RESID 42 (R): HA 4.105 4.105 4.408 -0.303 RESID 42 (R): CA 59.824 59.824 57.173 2.651 RESID 42 (R): CB 29.910 29.910 30.676 -0.766 RESID 43 (G): N 128.650 128.650 110.903 17.747 RESID 43 (G): CA 45.937 45.937 44.740 1.196 RESID 43 (G): H 7.890 7.890 8.638 -0.748 RESID 44 (F): N 120.767 120.767 121.819 -1.052 RESID 44 (F): HA 4.730 4.730 4.702 0.028 RESID 44 (F): CA 59.866 59.866 60.183 -0.317 RESID 44 (F): CB 40.427 40.427 40.191 0.236 RESID 44 (F): H 7.815 7.815 7.941 -0.126 RESID 45 (T): N 115.897 115.897 117.816 -1.919 RESID 45 (T): HA 3.609 3.609 4.463 -0.854 RESID 45 (T): CA 69.120 69.120 68.790 0.330 RESID 45 (T): CB 67.356 67.356 66.567 0.789 RESID 45 (T): H 8.500 8.500 8.803 -0.303 RESID 46 (P): HA 4.362 4.362 4.262 0.100 RESID 46 (P): CA 66.061 66.061 65.467 0.594 RESID 46 (P): CB 31.392 31.392 30.939 0.453 RESID 47 (I): N 117.027 117.027 116.684 0.343 RESID 47 (I): HA 3.791 3.791 3.861 -0.070 RESID 47 (I): CA 63.751 63.751 64.334 -0.583 RESID 47 (I): CB 37.475 37.475 37.743 -0.268 RESID 47 (I): H 6.655 6.655 8.088 -1.433 RESID 48 (L): N 122.971 122.971 122.142 0.829 RESID 48 (L): HA 3.786 3.786 4.178 -0.392 RESID 48 (L): CA 56.969 56.969 57.892 -0.923 RESID 48 (L): CB 41.199 41.199 40.989 0.210 RESID 48 (L): H 7.243 7.243 7.761 -0.518 RESID 49 (A): N 121.915 121.915 121.952 -0.037 RESID 49 (A): HA 4.202 4.202 4.017 0.185 RESID 49 (A): CA 55.975 55.975 55.031 0.944 RESID 49 (A): CB 17.774 17.774 18.287 -0.513 RESID 49 (A): H 9.042 9.042 8.417 0.625 RESID 50 (D): N 120.079 120.079 118.225 1.854 RESID 50 (D): HA 4.427 4.427 4.583 -0.156 RESID 50 (D): CA 57.459 57.459 57.271 0.188 RESID 50 (D): CB 40.472 40.472 40.624 -0.152 RESID 50 (D): H 8.019 8.019 7.800 0.219 RESID 51 (M): N 120.355 120.355 120.409 -0.054 RESID 51 (M): HA 3.972 3.972 4.299 -0.327 RESID 51 (M): CA 59.159 59.159 57.923 1.236 RESID 51 (M): CB 31.618 31.618 32.625 -1.007 RESID 51 (M): H 7.631 7.631 7.870 -0.239 RESID 52 (Y): N 120.407 120.407 118.482 1.925 RESID 52 (Y): HA 4.044 4.044 4.641 -0.597 RESID 52 (Y): CA 62.364 62.364 59.654 2.710 RESID 52 (Y): CB 40.451 40.451 37.358 3.094 RESID 52 (Y): H 9.021 9.021 9.123 -0.102 RESID 53 (S): N 112.817 112.817 116.252 -3.435 RESID 53 (S): HA 4.027 4.027 3.467 0.560 RESID 53 (S): CA 61.640 61.640 61.694 -0.054 RESID 53 (S): CB 62.744 62.744 62.524 0.220 RESID 53 (S): H 8.386 8.386 8.125 0.261 RESID 54 (E): N 120.417 120.417 123.033 -2.616 RESID 54 (E): HA 4.016 4.016 4.061 -0.045 RESID 54 (E): CA 59.511 59.511 59.140 0.371 RESID 54 (E): CB 29.338 29.338 29.392 -0.054 RESID 54 (E): H 7.375 7.375 7.711 -0.336 RESID 55 (L): N 119.441 119.441 120.560 -1.119 RESID 55 (L): HA 3.927 3.927 3.986 -0.059 RESID 55 (L): CA 57.682 57.682 57.735 -0.053 RESID 55 (L): CB 40.928 40.928 42.215 -1.287 RESID 55 (L): H 7.829 7.829 8.123 -0.294 RESID 56 (V): N 120.577 120.577 120.032 0.545 RESID 56 (V): HA 3.772 3.772 3.548 0.224 RESID 56 (V): CA 66.239 66.239 67.428 -1.189 RESID 56 (V): CB 31.202 31.202 31.293 -0.091 RESID 56 (V): H 8.645 8.645 8.396 0.249 RESID 57 (D): N 123.460 123.460 120.498 2.962 RESID 57 (D): HA 4.442 4.442 4.269 0.173 RESID 57 (D): CA 57.111 57.111 56.995 0.116 RESID 57 (D): CB 40.082 40.082 40.550 -0.468 RESID 57 (D): H 7.917 7.917 7.779 0.138 RESID 58 (D): N 118.978 118.978 117.735 1.243 RESID 58 (D): HA 4.840 4.840 4.688 0.152 RESID 58 (D): CA 53.803 53.803 53.900 -0.097 RESID 58 (D): CB 41.372 41.372 40.988 0.384 RESID 58 (D): H 7.359 7.359 7.582 -0.223 RESID 59 (S): N 111.821 111.821 112.195 -0.374 RESID 59 (S): HA 4.004 4.004 4.073 -0.069 RESID 59 (S): CA 58.617 58.617 59.413 -0.796 RESID 59 (S): CB 61.189 61.189 61.254 -0.065 RESID 59 (S): H 8.040 8.040 8.099 -0.059 RESID 60 (A): N 123.200 123.200 123.976 -0.776 RESID 60 (A): HA 4.349 4.349 4.319 0.030 RESID 60 (A): CA 50.440 50.440 52.354 -1.914 RESID 60 (A): CB 18.541 18.541 18.837 -0.296 RESID 60 (A): H 8.109 8.109 8.598 -0.489 RESID 61 (P): HA 4.978 4.978 4.521 0.457 RESID 61 (P): CA 62.309 62.309 63.884 -1.575 RESID 61 (P): CB 28.792 28.792 30.108 -1.316 RESID 62 (F): N 126.510 126.510 113.657 12.853 RESID 62 (F): HA 6.034 6.034 4.963 1.071 RESID 62 (F): CA 54.489 54.489 55.652 -1.163 RESID 62 (F): CB 44.450 44.450 41.347 3.103 RESID 62 (F): H 8.521 8.521 8.290 0.231 RESID 63 (E): N 126.522 126.522 120.365 6.157 RESID 63 (E): HA 5.024 5.024 1.662 3.362 RESID 63 (E): CA 52.972 52.972 52.418 0.554 RESID 63 (E): CB 34.988 34.988 32.926 2.062 RESID 63 (E): H 7.775 7.775 8.227 -0.452 RESID 64 (I): N 126.357 126.357 123.933 2.424 RESID 64 (I): HA 4.443 4.443 4.450 -0.007 RESID 64 (I): CA 57.264 57.264 59.340 -2.076 RESID 64 (I): CB 38.963 38.963 39.682 -0.719 RESID 64 (I): H 9.279 9.279 7.736 1.543 RESID 65 (I): N 123.874 123.874 126.710 -2.836 RESID 65 (I): HA 4.080 4.080 4.214 -0.134 RESID 65 (I): CA 59.624 59.624 59.758 -0.133 RESID 65 (I): CB 39.313 39.313 37.758 1.555 RESID 65 (I): H 8.447 8.447 8.367 0.080 RESID 66 (F): N 130.454 130.454 128.331 2.123 RESID 66 (F): HA 5.398 5.398 4.755 0.643 RESID 66 (F): CA 54.513 54.513 58.247 -3.734 RESID 66 (F): CB 40.034 40.034 39.578 0.456 RESID 66 (F): H 9.942 9.942 8.226 1.716 RESID 67 (V): N 130.593 130.593 123.420 7.173 RESID 67 (V): HA 3.930 3.930 4.622 -0.692 RESID 67 (V): CA 60.704 60.704 59.523 1.181 RESID 67 (V): CB 31.645 31.645 34.652 -3.007 RESID 67 (V): H 9.013 9.013 7.471 1.542 RESID 68 (S): N 121.628 121.628 112.545 9.083 RESID 68 (S): HA 4.388 4.388 4.237 0.151 RESID 68 (S): CA 58.545 58.545 58.992 -0.447 RESID 68 (S): CB 65.099 65.099 63.854 1.245 RESID 68 (S): H 8.722 8.722 8.470 0.252 RESID 69 (S): N 123.847 123.847 118.298 5.549 RESID 69 (S): HA 5.054 5.054 4.187 0.867 RESID 69 (S): CA 58.019 58.019 60.087 -2.068 RESID 69 (S): CB 62.658 62.658 62.285 0.374 RESID 69 (S): H 8.317 8.317 8.632 -0.315 RESID 70 (D): N 121.367 121.367 121.385 -0.018 RESID 70 (D): HA 4.862 4.862 5.041 -0.179 RESID 70 (D): CA 57.500 57.500 53.432 4.068 RESID 70 (D): CB 43.024 43.024 41.073 1.951 RESID 70 (D): H 9.394 9.394 8.827 0.567 RESID 71 (R): N 119.732 119.732 116.678 3.054 RESID 71 (R): HA 4.189 4.189 2.261 1.928 RESID 71 (R): CA 57.946 57.946 56.642 1.304 RESID 71 (R): CB 30.408 30.408 28.574 1.834 RESID 71 (R): H 9.984 9.984 8.070 1.914 RESID 72 (S): N 109.111 109.111 113.903 -4.792 RESID 72 (S): HA 4.341 4.341 4.186 0.155 RESID 72 (S): CA 57.149 57.149 57.877 -0.728 RESID 72 (S): CB 65.998 65.998 62.345 3.653 RESID 72 (S): H 7.284 7.284 7.525 -0.241 RESID 73 (E): N 124.185 124.185 126.771 -2.586 RESID 73 (E): HA 2.976 2.976 3.490 -0.514 RESID 73 (E): CA 59.207 59.207 59.755 -0.548 RESID 73 (E): CB 30.047 30.047 29.426 0.621 RESID 73 (E): H 8.626 8.626 8.728 -0.102 RESID 74 (D): N 117.913 117.913 118.362 -0.449 RESID 74 (D): HA 4.458 4.458 4.183 0.275 RESID 74 (D): CA 57.830 57.830 58.016 -0.186 RESID 74 (D): CB 40.244 40.244 40.215 0.029 RESID 74 (D): H 8.207 8.207 8.186 0.021 RESID 75 (D): N 120.112 120.112 117.928 2.184 RESID 75 (D): HA 4.262 4.262 4.303 -0.041 RESID 75 (D): CA 57.515 57.515 56.157 1.358 RESID 75 (D): CB 41.136 41.136 39.126 2.010 RESID 75 (D): H 7.859 7.859 8.062 -0.203 RESID 76 (M): N 121.229 121.229 120.107 1.122 RESID 76 (M): HA 4.355 4.355 4.115 0.240 RESID 76 (M): CA 59.524 59.524 59.093 0.431 RESID 76 (M): CB 31.829 31.829 32.629 -0.800 RESID 76 (M): H 7.635 7.635 7.417 0.218 RESID 77 (F): N 116.424 116.424 116.169 0.255 RESID 77 (F): HA 4.254 4.254 4.262 -0.008 RESID 77 (F): CA 63.403 63.403 58.089 5.314 RESID 77 (F): CB 38.677 38.677 37.040 1.637 RESID 77 (F): H 7.809 7.809 7.076 0.733 RESID 78 (Q): N 121.132 121.132 120.257 0.875 RESID 78 (Q): HA 4.001 4.001 4.079 -0.078 RESID 78 (Q): CA 59.255 59.255 59.420 -0.165 RESID 78 (Q): CB 27.991 27.991 28.605 -0.615 RESID 78 (Q): H 8.378 8.378 8.140 0.238 RESID 79 (Y): N 120.392 120.392 120.084 0.308 RESID 79 (Y): HA 4.251 4.251 4.621 -0.370 RESID 79 (Y): CA 56.748 56.748 61.936 -5.188 RESID 79 (Y): CB 37.493 37.493 38.561 -1.068 RESID 79 (Y): H 8.211 8.211 7.995 0.216 RESID 80 (M): N 116.007 116.007 118.917 -2.910 RESID 80 (M): HA 3.102 3.102 4.623 -1.521 RESID 80 (M): CA 59.245 59.245 58.666 0.579 RESID 80 (M): CB 34.241 34.241 33.353 0.888 RESID 80 (M): H 7.858 7.858 7.657 0.201 RESID 81 (M): N 115.868 115.868 115.815 0.053 RESID 81 (M): HA 4.026 4.026 4.224 -0.198 RESID 81 (M): CA 57.124 57.124 56.833 0.291 RESID 81 (M): CB 31.568 31.568 31.859 -0.291 RESID 81 (M): H 8.344 8.344 7.856 0.488 RESID 82 (E): N 119.568 119.568 118.667 0.901 RESID 82 (E): HA 4.081 4.081 4.120 -0.039 RESID 82 (E): CA 59.506 59.506 58.680 0.826 RESID 82 (E): CB 31.068 31.068 30.335 0.733 RESID 82 (E): H 8.174 8.174 8.193 -0.019 RESID 83 (S): N 106.148 106.148 109.105 -2.957 RESID 83 (S): HA 4.723 4.723 4.652 0.071 RESID 83 (S): CA 58.177 58.177 58.955 -0.778 RESID 83 (S): CB 66.549 66.549 64.156 2.393 RESID 83 (S): H 7.883 7.883 7.607 0.276 RESID 84 (H): N 119.993 119.993 122.104 -2.111 RESID 84 (H): HA 3.766 3.766 4.228 -0.462 RESID 84 (H): CA 57.834 57.834 55.677 2.157 RESID 84 (H): CB 30.971 30.971 31.065 -0.094 RESID 84 (H): H 7.732 7.732 7.703 0.029 RESID 85 (G): CA 44.663 44.663 45.172 -0.509 RESID 86 (D): N 121.042 121.042 123.125 -2.083 RESID 86 (D): HA 4.701 4.701 4.678 0.023 RESID 86 (D): CA 53.352 53.352 52.629 0.723 RESID 86 (D): CB 38.923 38.923 39.627 -0.704 RESID 86 (D): H 8.616 8.616 8.224 0.392 RESID 87 (W): N 118.463 118.463 120.211 -1.748 RESID 87 (W): HA 5.075 5.075 4.685 0.390 RESID 87 (W): CA 54.955 54.955 57.656 -2.701 RESID 87 (W): CB 27.092 27.092 29.907 -2.815 RESID 87 (W): H 7.293 7.293 7.542 -0.249 RESID 88 (L): N 117.483 117.483 117.146 0.337 RESID 88 (L): HA 5.205 5.205 4.757 0.448 RESID 88 (L): CA 53.637 53.637 54.013 -0.376 RESID 88 (L): CB 46.927 46.927 45.919 1.008 RESID 88 (L): H 7.857 7.857 8.433 -0.576 RESID 89 (A): N 119.521 119.521 121.031 -1.510 RESID 89 (A): HA 5.492 5.492 5.003 0.489 RESID 89 (A): CA 51.070 51.070 51.190 -0.120 RESID 89 (A): CB 23.184 23.184 21.515 1.669 RESID 89 (A): H 9.062 9.062 8.327 0.735 RESID 90 (I): N 121.459 121.459 125.100 -3.641 RESID 90 (I): HA 4.367 4.367 4.299 0.068 RESID 90 (I): CA 59.316 59.316 59.338 -0.022 RESID 90 (I): CB 39.208 39.208 37.560 1.647 RESID 90 (I): H 7.955 7.955 8.110 -0.155 RESID 91 (P): HA 4.192 4.192 4.268 -0.076 RESID 91 (P): CA 64.387 64.387 63.166 1.221 RESID 91 (P): CB 31.901 31.901 31.360 0.541 RESID 92 (Y): N 125.534 125.534 118.769 6.765 RESID 92 (Y): HA 3.849 3.849 4.044 -0.195 RESID 92 (Y): CA 60.635 60.635 60.260 0.375 RESID 92 (Y): CB 39.190 39.190 37.222 1.968 RESID 92 (Y): H 8.882 8.882 8.909 -0.027 RESID 93 (R): N 122.924 122.924 116.997 5.927 RESID 93 (R): HA 3.427 3.427 4.367 -0.940 RESID 93 (R): CA 57.434 57.434 55.582 1.852 RESID 93 (R): CB 27.798 27.798 29.288 -1.490 RESID 93 (R): H 8.907 8.907 7.383 1.524 RESID 94 (S): N 112.618 112.618 116.450 -3.832 RESID 94 (S): HA 4.427 4.427 4.652 -0.225 RESID 94 (S): CA 57.839 57.839 55.309 2.530 RESID 94 (S): CB 65.984 65.984 61.894 4.090 RESID 94 (S): H 7.564 7.564 8.472 -0.908 RESID 95 (G): CA 48.202 48.202 48.303 -0.101 RESID 96 (P): HA 4.331 4.331 4.063 0.268 RESID 96 (P): CA 65.763 65.763 65.291 0.472 RESID 96 (P): CB 31.787 31.787 31.218 0.569 RESID 97 (A): N 118.058 118.058 119.141 -1.083 RESID 97 (A): HA 3.840 3.840 4.296 -0.456 RESID 97 (A): CA 55.311 55.311 54.937 0.374 RESID 97 (A): CB 17.730 17.730 18.541 -0.812 RESID 97 (A): H 7.086 7.086 8.843 -1.757 RESID 98 (S): N 116.381 116.381 115.684 0.697 RESID 98 (S): HA 4.070 4.070 4.060 0.010 RESID 98 (S): CA 61.361 61.361 61.175 0.186 RESID 98 (S): CB 62.183 62.183 63.201 -1.018 RESID 98 (S): H 7.828 7.828 8.617 -0.789 RESID 99 (N): N 121.093 121.093 120.057 1.036 RESID 99 (N): HA 4.197 4.197 4.362 -0.165 RESID 99 (N): CA 55.886 55.886 56.136 -0.250 RESID 99 (N): CB 37.363 37.363 38.484 -1.121 RESID 99 (N): H 8.356 8.356 7.881 0.475 RESID 100 (V): N 119.270 119.270 119.674 -0.404 RESID 100 (V): HA 3.333 3.333 3.534 -0.201 RESID 100 (V): CA 66.160 66.160 66.635 -0.475 RESID 100 (V): CB 31.516 31.516 31.439 0.077 RESID 100 (V): H 8.296 8.296 7.579 0.717 RESID 101 (T): N 116.662 116.662 116.519 0.143 RESID 101 (T): HA 3.724 3.724 3.730 -0.006 RESID 101 (T): CA 67.133 67.133 66.886 0.247 RESID 101 (T): CB 68.846 68.846 67.986 0.860 RESID 101 (T): H 7.319 7.319 7.619 -0.300 RESID 102 (A): N 120.931 120.931 122.221 -1.290 RESID 102 (A): HA 4.024 4.024 4.156 -0.132 RESID 102 (A): CA 54.125 54.125 54.139 -0.014 RESID 102 (A): CB 18.201 18.201 18.267 -0.066 RESID 102 (A): H 7.539 7.539 8.303 -0.764 RESID 103 (K): N 119.846 119.846 118.890 0.956 RESID 103 (K): HA 3.687 3.687 3.994 -0.307 RESID 103 (K): CA 58.707 58.707 58.348 0.359 RESID 103 (K): CB 32.022 32.022 32.461 -0.439 RESID 103 (K): H 7.896 7.896 7.818 0.078 RESID 104 (Y): N 112.332 112.332 116.939 -4.607 RESID 104 (Y): HA 4.578 4.578 4.366 0.212 RESID 104 (Y): CA 57.934 57.934 59.371 -1.437 RESID 104 (Y): CB 38.245 38.245 39.036 -0.791 RESID 104 (Y): H 6.948 6.948 7.561 -0.613 RESID 105 (G): N 108.921 108.921 107.535 1.386 RESID 105 (G): CA 47.053 47.053 45.569 1.484 RESID 105 (G): H 7.505 7.505 7.482 0.023 RESID 106 (I): N 117.119 117.119 122.269 -5.150 RESID 106 (I): HA 3.729 3.729 3.867 -0.138 RESID 106 (I): CA 59.402 59.402 62.621 -3.219 RESID 106 (I): CB 35.437 35.437 37.158 -1.721 RESID 106 (I): H 7.119 7.119 7.890 -0.771 RESID 107 (T): HA 4.285 4.285 4.146 0.139 RESID 107 (T): CA 60.991 60.991 63.111 -2.119 RESID 107 (T): CB 69.799 69.799 67.746 2.054 RESID 108 (G): N 110.872 110.872 108.949 1.923 RESID 108 (G): CA 44.987 44.987 44.245 0.742 RESID 108 (G): H 7.633 7.633 7.924 -0.291 RESID 109 (I): N 112.955 112.955 119.230 -6.275 RESID 109 (I): HA 4.391 4.391 4.168 0.223 RESID 109 (I): CA 58.377 58.377 57.588 0.789 RESID 109 (I): CB 39.976 39.976 36.107 3.869 RESID 109 (I): H 7.735 7.735 7.525 0.210 RESID 110 (P): HA 5.134 5.134 4.745 0.389 RESID 110 (P): CA 61.464 61.464 62.511 -1.047 RESID 110 (P): CB 36.267 36.267 32.645 3.622 RESID 111 (A): N 122.173 122.173 123.805 -1.632 RESID 111 (A): HA 4.641 4.641 4.571 0.070 RESID 111 (A): CA 51.798 51.798 51.995 -0.197 RESID 111 (A): CB 22.743 22.743 22.209 0.534 RESID 111 (A): H 8.723 8.723 8.275 0.448 RESID 112 (L): N 126.013 126.013 122.536 3.477 RESID 112 (L): HA 5.749 5.749 5.086 0.663 RESID 112 (L): CA 53.943 53.943 53.765 0.178 RESID 112 (L): CB 44.871 44.871 45.550 -0.679 RESID 112 (L): H 9.376 9.376 8.384 0.992 RESID 113 (V): N 129.217 129.217 125.031 4.186 RESID 113 (V): HA 4.415 4.415 4.496 -0.081 RESID 113 (V): CA 61.503 61.503 60.797 0.706 RESID 113 (V): CB 34.724 34.724 34.482 0.242 RESID 113 (V): H 9.041 9.041 8.831 0.210 RESID 114 (I): N 127.341 127.341 127.757 -0.416 RESID 114 (I): HA 4.587 4.587 4.474 0.113 RESID 114 (I): CA 57.496 57.496 58.319 -0.823 RESID 114 (I): CB 35.291 35.291 37.676 -2.385 RESID 114 (I): H 8.931 8.931 8.193 0.738 RESID 115 (V): N 123.619 123.619 123.382 0.237 RESID 115 (V): HA 4.977 4.977 4.869 0.108 RESID 115 (V): CA 59.128 59.128 58.816 0.312 RESID 115 (V): CB 36.184 36.184 35.634 0.550 RESID 115 (V): H 9.395 9.395 9.140 0.255 RESID 116 (K): N 120.342 120.342 123.475 -3.133 RESID 116 (K): HA 4.750 4.750 4.231 0.519 RESID 116 (K): CA 56.252 56.252 56.657 -0.405 RESID 116 (K): CB 34.246 34.246 32.908 1.338 RESID 116 (K): H 8.757 8.757 9.081 -0.324 RESID 117 (K): N 120.924 120.924 123.296 -2.372 RESID 117 (K): HA 3.767 3.767 4.031 -0.264 RESID 117 (K): CA 59.716 59.716 58.836 0.880 RESID 117 (K): CB 31.720 31.720 32.074 -0.354 RESID 117 (K): H 7.816 7.816 8.908 -1.092 RESID 118 (D): N 113.398 113.398 116.337 -2.939 RESID 118 (D): HA 4.321 4.321 4.609 -0.288 RESID 118 (D): CA 53.613 53.613 54.345 -0.732 RESID 118 (D): CB 39.919 39.919 40.742 -0.824 RESID 118 (D): H 7.467 7.467 8.298 -0.831 RESID 119 (G): N 109.597 109.597 107.486 2.111 RESID 119 (G): CA 44.876 44.876 45.215 -0.339 RESID 119 (G): H 8.727 8.727 8.004 0.723 RESID 120 (T): N 119.672 119.672 116.013 3.659 RESID 120 (T): HA 3.904 3.904 4.416 -0.512 RESID 120 (T): CA 64.691 64.691 62.311 2.380 RESID 120 (T): CB 68.816 68.816 69.226 -0.410 RESID 120 (T): H 8.269 8.269 7.829 0.440 RESID 121 (L): N 129.303 129.303 128.306 0.997 RESID 121 (L): HA 4.136 4.136 4.215 -0.079 RESID 121 (L): CA 56.730 56.730 55.789 0.941 RESID 121 (L): CB 42.736 42.736 42.513 0.223 RESID 121 (L): H 8.775 8.775 9.012 -0.237 RESID 122 (I): N 126.490 126.490 124.889 1.601 RESID 122 (I): HA 4.104 4.104 4.378 -0.274 RESID 122 (I): CA 62.904 62.904 61.111 1.793 RESID 122 (I): CB 38.394 38.394 40.462 -2.068 RESID 122 (I): H 8.996 8.996 7.841 1.155 RESID 123 (S): N 109.492 109.492 116.026 -6.534 RESID 123 (S): HA 4.682 4.682 4.676 0.006 RESID 123 (S): CA 56.933 56.933 57.532 -0.599 RESID 123 (S): CB 65.242 65.242 64.596 0.646 RESID 123 (S): H 7.883 7.883 7.645 0.238 RESID 124 (M): N 125.779 125.779 125.852 -0.073 RESID 124 (M): HA 4.802 4.802 4.256 0.546 RESID 124 (M): CA 54.851 54.851 57.391 -2.540 RESID 124 (M): CB 31.795 31.795 32.780 -0.985 RESID 124 (M): H 9.306 9.306 8.649 0.657 RESID 125 (N): N 120.193 120.193 117.628 2.565 RESID 125 (N): HA 5.281 5.281 4.722 0.559 RESID 125 (N): CA 51.599 51.599 53.170 -1.571 RESID 125 (N): CB 38.458 38.458 37.645 0.812 RESID 125 (N): H 8.668 8.668 8.454 0.214 RESID 126 (G): N 107.012 107.012 108.481 -1.469 RESID 126 (G): CA 48.235 48.235 45.099 3.136 RESID 126 (G): H 7.797 7.797 8.989 -1.192 RESID 127 (R): N 120.831 120.831 122.860 -2.029 RESID 127 (R): HA 3.910 3.910 4.304 -0.394 RESID 127 (R): CA 59.246 59.246 60.044 -0.798 RESID 127 (R): CB 29.783 29.783 29.729 0.054 RESID 127 (R): H 8.532 8.532 8.039 0.493 RESID 128 (G): N 106.888 106.888 107.239 -0.351 RESID 128 (G): CA 46.893 46.893 47.098 -0.205 RESID 128 (G): H 7.772 7.772 9.010 -1.238 RESID 129 (E): N 122.097 122.097 121.661 0.436 RESID 129 (E): HA 4.050 4.050 4.070 -0.020 RESID 129 (E): CA 59.847 59.847 59.255 0.592 RESID 129 (E): CB 29.415 29.415 29.282 0.133 RESID 129 (E): H 8.182 8.182 8.013 0.169 RESID 130 (V): N 119.726 119.726 120.469 -0.743 RESID 130 (V): HA 3.627 3.627 3.296 0.331 RESID 130 (V): CA 66.988 66.988 66.286 0.702 RESID 130 (V): CB 31.900 31.900 31.477 0.423 RESID 130 (V): H 8.694 8.694 8.694 0.000 RESID 131 (Q): N 118.808 118.808 118.056 0.752 RESID 131 (Q): HA 3.985 3.985 3.952 0.033 RESID 131 (Q): CA 59.851 59.851 58.469 1.382 RESID 131 (Q): CB 28.784 28.784 28.496 0.288 RESID 131 (Q): H 8.431 8.431 8.109 0.322 RESID 132 (S): N 109.979 109.979 114.852 -4.873 RESID 132 (S): HA 4.408 4.408 4.276 0.132 RESID 132 (S): CA 60.679 60.679 61.234 -0.555 RESID 132 (S): CB 64.038 64.038 63.867 0.171 RESID 132 (S): H 7.854 7.854 8.263 -0.409 RESID 133 (L): N 118.698 118.698 115.122 3.576 RESID 133 (L): HA 4.487 4.487 4.724 -0.237 RESID 133 (L): CA 54.887 54.887 54.084 0.803 RESID 133 (L): CB 44.817 44.817 42.591 2.226 RESID 133 (L): H 8.360 8.360 7.635 0.725 RESID 134 (G): N 112.911 112.911 108.859 4.052 RESID 134 (G): CA 44.954 44.954 45.380 -0.426 RESID 134 (G): H 8.593 8.593 8.366 0.227 RESID 135 (P): HA 4.082 4.082 4.093 -0.011 RESID 135 (P): CA 65.072 65.072 64.391 0.681 RESID 135 (P): CB 31.842 31.842 31.513 0.329 RESID 136 (R): N 117.221 117.221 118.898 -1.677 RESID 136 (R): HA 3.993 3.993 4.047 -0.054 RESID 136 (R): CA 57.940 57.940 58.105 -0.165 RESID 136 (R): CB 28.873 28.873 28.706 0.167 RESID 136 (R): H 7.372 7.372 7.585 -0.213 RESID 137 (A): N 122.743 122.743 123.222 -0.479 RESID 137 (A): HA 3.297 3.297 3.965 -0.668 RESID 137 (A): CA 54.266 54.266 54.320 -0.054 RESID 137 (A): CB 17.601 17.601 17.630 -0.029 RESID 137 (A): H 7.977 7.977 8.400 -0.423 RESID 138 (F): N 113.225 113.225 119.580 -6.355 RESID 138 (F): HA 3.412 3.412 3.937 -0.525 RESID 138 (F): CA 60.876 60.876 61.181 -0.305 RESID 138 (F): CB 39.989 39.989 39.001 0.988 RESID 138 (F): H 6.594 6.594 7.925 -1.331 RESID 139 (Q): N 114.760 114.760 118.190 -3.430 RESID 139 (Q): HA 3.663 3.663 3.828 -0.165 RESID 139 (Q): CA 58.134 58.134 58.381 -0.247 RESID 139 (Q): CB 27.627 27.627 28.402 -0.775 RESID 139 (Q): H 6.994 6.994 7.948 -0.954 RESID 140 (N): N 115.701 115.701 117.709 -2.008 RESID 140 (N): HA 4.297 4.297 4.553 -0.256 RESID 140 (N): CA 55.090 55.090 55.895 -0.805 RESID 140 (N): CB 37.213 37.213 38.689 -1.476 RESID 140 (N): H 6.664 6.664 8.150 -1.486 RESID 141 (W): N 121.066 121.066 118.313 2.753 RESID 141 (W): HA 4.417 4.417 4.442 -0.025 RESID 141 (W): CA 57.380 57.380 58.932 -1.552 RESID 141 (W): CB 28.675 28.675 29.346 -0.671 RESID 141 (W): H 7.326 7.326 8.178 -0.852 RESID 142 (A): N 117.032 117.032 116.139 0.893 RESID 142 (A): HA 3.925 3.925 4.382 -0.457 RESID 142 (A): CA 52.776 52.776 51.061 1.715 RESID 142 (A): CB 18.420 18.420 19.321 -0.901 RESID 142 (A): H 7.772 7.772 7.170 0.602 N HA C CA CB H RESID 4 (I): -4.725 0.596 ----- -3.579 0.888 -1.079 RESID 5 (Q): 0.046 0.041 ----- -0.423 -0.486 -0.730 RESID 6 (G): 1.144 ----- ----- 1.327 ----- 0.014 RESID 7 (I): -1.416 -0.069 ----- 0.792 0.312 -0.320 RESID 8 (K): 1.437 -0.075 ----- -0.625 -0.056 -0.242 RESID 9 (L): 2.352 0.351 ----- -1.867 -2.670 0.358 RESID 10 (V): -7.465 0.540 ----- -1.655 1.272 0.577 RESID 11 (K): -5.790 0.080 ----- 0.472 1.469 -0.910 RESID 12 (K): -4.449 0.637 ----- -0.593 1.000 0.778 RESID 13 (N): -2.689 -0.058 ----- -1.807 -0.064 -0.847 RESID 14 (R): -2.262 0.204 ----- 1.244 -0.080 0.628 RESID 15 (C): 1.498 -0.304 ----- 3.465 -2.827 -0.150 RESID 16 (E): 0.578 -0.246 ----- 0.326 -0.408 0.230 RESID 17 (V): -0.726 0.057 ----- -0.177 -0.172 0.283 RESID 18 (N): 4.368 -0.321 ----- 1.062 0.516 0.321 RESID 19 (A): 0.290 -0.127 ----- 1.308 1.017 0.796 RESID 20 (N): -2.485 -0.217 ----- -0.737 -1.531 0.316 RESID 21 (E): 1.387 -0.246 ----- 0.443 0.052 -0.586 RESID 22 (A): -3.175 -0.081 ----- -0.339 0.473 -0.026 RESID 23 (L): -5.131 0.255 ----- -2.121 -0.185 0.028 RESID 24 (K): 4.525 0.019 ----- ----- ----- -0.884 RESID 25 (D): ----- -0.088 ----- -1.953 ----- ----- RESID 27 (D): ----- 0.296 ----- 1.903 4.406 ----- RESID 28 (I): 1.932 0.074 ----- -0.923 -1.615 0.609 RESID 29 (I): 5.895 -0.151 ----- -2.385 -2.601 -0.114 RESID 30 (G): 0.529 ----- ----- 0.196 ----- -0.195 RESID 31 (F): -0.320 0.626 ----- 0.393 0.854 0.208 RESID 32 (Y): -0.273 1.221 ----- -3.559 ----- 0.637 RESID 33 (F): 2.675 0.752 ----- 0.183 -0.750 1.356 RESID 34 (S): -4.336 0.841 ----- ----- 4.249 -1.057 RESID 35 (A): -3.081 0.508 ----- -0.309 5.132 -0.837 RESID 36 (H): 2.476 -1.668 ----- 1.991 3.074 1.420 RESID 37 (W): -9.477 0.128 ----- -2.930 -0.161 -1.053 RESID 38 (C): 9.073 1.190 ----- -1.104 3.239 -0.323 RESID 42 (R): ----- -0.303 ----- 2.651 -0.766 ----- RESID 43 (G): 17.747 ----- ----- 1.196 ----- -0.748 RESID 44 (F): -1.052 0.028 ----- -0.317 0.236 -0.126 RESID 45 (T): -1.919 -0.854 ----- 0.330 0.789 -0.303 RESID 46 (P): ----- 0.100 ----- 0.594 0.453 ----- RESID 47 (I): 0.343 -0.070 ----- -0.583 -0.268 -1.433 RESID 48 (L): 0.829 -0.392 ----- -0.923 0.210 -0.518 RESID 49 (A): -0.037 0.185 ----- 0.944 -0.513 0.625 RESID 50 (D): 1.854 -0.156 ----- 0.188 -0.152 0.219 RESID 51 (M): -0.054 -0.327 ----- 1.236 -1.007 -0.239 RESID 52 (Y): 1.925 -0.597 ----- 2.710 3.094 -0.102 RESID 53 (S): -3.435 0.560 ----- -0.054 0.220 0.261 RESID 54 (E): -2.616 -0.045 ----- 0.371 -0.054 -0.336 RESID 55 (L): -1.119 -0.059 ----- -0.053 -1.287 -0.294 RESID 56 (V): 0.545 0.224 ----- -1.189 -0.091 0.249 RESID 57 (D): 2.962 0.173 ----- 0.116 -0.468 0.138 RESID 58 (D): 1.243 0.152 ----- -0.097 0.384 -0.223 RESID 59 (S): -0.374 -0.069 ----- -0.796 -0.065 -0.059 RESID 60 (A): -0.776 0.030 ----- -1.914 -0.296 -0.489 RESID 61 (P): ----- 0.457 ----- -1.575 -1.316 ----- RESID 62 (F): 12.853 1.071 ----- -1.163 3.103 0.231 RESID 63 (E): 6.157 3.362 ----- 0.554 2.062 -0.452 RESID 64 (I): 2.424 -0.007 ----- -2.076 -0.719 1.543 RESID 65 (I): -2.836 -0.134 ----- -0.133 1.555 0.080 RESID 66 (F): 2.123 0.643 ----- -3.734 0.456 1.716 RESID 67 (V): 7.173 -0.692 ----- 1.181 -3.007 1.542 RESID 68 (S): 9.083 0.151 ----- -0.447 1.245 0.252 RESID 69 (S): 5.549 0.867 ----- -2.068 0.374 -0.315 RESID 70 (D): -0.018 -0.179 ----- 4.068 1.951 0.567 RESID 71 (R): 3.054 1.928 ----- 1.304 1.834 1.914 RESID 72 (S): -4.792 0.155 ----- -0.728 3.653 -0.241 RESID 73 (E): -2.586 -0.514 ----- -0.548 0.621 -0.102 RESID 74 (D): -0.449 0.275 ----- -0.186 0.029 0.021 RESID 75 (D): 2.184 -0.041 ----- 1.358 2.010 -0.203 RESID 76 (M): 1.122 0.240 ----- 0.431 -0.800 0.218 RESID 77 (F): 0.255 -0.008 ----- 5.314 1.637 0.733 RESID 78 (Q): 0.875 -0.078 ----- -0.165 -0.615 0.238 RESID 79 (Y): 0.308 -0.370 ----- -5.188 -1.068 0.216 RESID 80 (M): -2.910 -1.521 ----- 0.579 0.888 0.201 RESID 81 (M): 0.053 -0.198 ----- 0.291 -0.291 0.488 RESID 82 (E): 0.901 -0.039 ----- 0.826 0.733 -0.019 RESID 83 (S): -2.957 0.071 ----- -0.778 2.393 0.276 RESID 84 (H): -2.111 -0.462 ----- 2.157 -0.094 0.029 RESID 85 (G): ----- ----- ----- -0.509 ----- ----- RESID 86 (D): -2.083 0.023 ----- 0.723 -0.704 0.392 RESID 87 (W): -1.748 0.390 ----- -2.701 -2.815 -0.249 RESID 88 (L): 0.337 0.448 ----- -0.376 1.008 -0.576 RESID 89 (A): -1.510 0.489 ----- -0.120 1.669 0.735 RESID 90 (I): -3.641 0.068 ----- -0.022 1.647 -0.155 RESID 91 (P): ----- -0.076 ----- 1.221 0.541 ----- RESID 92 (Y): 6.765 -0.195 ----- 0.375 1.968 -0.027 RESID 93 (R): 5.927 -0.940 ----- 1.852 -1.490 1.524 RESID 94 (S): -3.832 -0.225 ----- 2.530 4.090 -0.908 RESID 95 (G): ----- ----- ----- -0.101 ----- ----- RESID 96 (P): ----- 0.268 ----- 0.472 0.569 ----- RESID 97 (A): -1.083 -0.456 ----- 0.374 -0.812 -1.757 RESID 98 (S): 0.697 0.010 ----- 0.186 -1.018 -0.789 RESID 99 (N): 1.036 -0.165 ----- -0.250 -1.121 0.475 RESID 100 (V): -0.404 -0.201 ----- -0.475 0.077 0.717 RESID 101 (T): 0.143 -0.006 ----- 0.247 0.860 -0.300 RESID 102 (A): -1.290 -0.132 ----- -0.014 -0.066 -0.764 RESID 103 (K): 0.956 -0.307 ----- 0.359 -0.439 0.078 RESID 104 (Y): -4.607 0.212 ----- -1.437 -0.791 -0.613 RESID 105 (G): 1.386 ----- ----- 1.484 ----- 0.023 RESID 106 (I): -5.150 -0.138 ----- -3.219 -1.721 -0.771 RESID 107 (T): ----- 0.139 ----- -2.119 2.054 ----- RESID 108 (G): 1.923 ----- ----- 0.742 ----- -0.291 RESID 109 (I): -6.275 0.223 ----- 0.789 3.869 0.210 RESID 110 (P): ----- 0.389 ----- -1.047 3.622 ----- RESID 111 (A): -1.632 0.070 ----- -0.197 0.534 0.448 RESID 112 (L): 3.477 0.663 ----- 0.178 -0.679 0.992 RESID 113 (V): 4.186 -0.081 ----- 0.706 0.242 0.210 RESID 114 (I): -0.416 0.113 ----- -0.823 -2.385 0.738 RESID 115 (V): 0.237 0.108 ----- 0.312 0.550 0.255 RESID 116 (K): -3.133 0.519 ----- -0.405 1.338 -0.324 RESID 117 (K): -2.372 -0.264 ----- 0.880 -0.354 -1.092 RESID 118 (D): -2.939 -0.288 ----- -0.732 -0.824 -0.831 RESID 119 (G): 2.111 ----- ----- -0.339 ----- 0.723 RESID 120 (T): 3.659 -0.512 ----- 2.380 -0.410 0.440 RESID 121 (L): 0.997 -0.079 ----- 0.941 0.223 -0.237 RESID 122 (I): 1.601 -0.274 ----- 1.793 -2.068 1.155 RESID 123 (S): -6.534 0.006 ----- -0.599 0.646 0.238 RESID 124 (M): -0.073 0.546 ----- -2.540 -0.985 0.657 RESID 125 (N): 2.565 0.559 ----- -1.571 0.812 0.214 RESID 126 (G): -1.469 ----- ----- 3.136 ----- -1.192 RESID 127 (R): -2.029 -0.394 ----- -0.798 0.054 0.493 RESID 128 (G): -0.351 ----- ----- -0.205 ----- -1.238 RESID 129 (E): 0.436 -0.020 ----- 0.592 0.133 0.169 RESID 130 (V): -0.743 0.331 ----- 0.702 0.423 0.000 RESID 131 (Q): 0.752 0.033 ----- 1.382 0.288 0.322 RESID 132 (S): -4.873 0.132 ----- -0.555 0.171 -0.409 RESID 133 (L): 3.576 -0.237 ----- 0.803 2.226 0.725 RESID 134 (G): 4.052 ----- ----- -0.426 ----- 0.227 RESID 135 (P): ----- -0.011 ----- 0.681 0.329 ----- RESID 136 (R): -1.677 -0.054 ----- -0.165 0.167 -0.213 RESID 137 (A): -0.479 -0.668 ----- -0.054 -0.029 -0.423 RESID 138 (F): -6.355 -0.525 ----- -0.305 0.988 -1.331 RESID 139 (Q): -3.430 -0.165 ----- -0.247 -0.775 -0.954 RESID 140 (N): -2.008 -0.256 ----- -0.805 -1.476 -1.486 RESID 141 (W): 2.753 -0.025 ----- -1.552 -0.671 -0.852 RESID 142 (A): 0.893 -0.457 ----- 1.715 -0.901 0.602 DATA CS_STAT_INFO N RMS: 3.805 ppm Count: 123 Average Difference: -0.100 +/- 3.819 ppm DATA CS_STAT_INFO HA RMS: 0.560 ppm Count: 147 Average Difference: -0.056 +/- 0.560 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 134 Average Difference: 0.039 +/- 1.527 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 122 Average Difference: -0.321 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 123 Average Difference: 0.002 +/- 0.698 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.924 -0.301 RESID 3 (F): CA 57.933 57.933 56.517 1.417 RESID 3 (F): CB 38.383 38.383 39.607 -1.224 RESID 4 (I): N 112.467 112.467 117.095 -4.628 RESID 4 (I): HA 4.450 4.450 3.984 0.466 RESID 4 (I): CA 59.220 59.220 63.107 -3.887 RESID 4 (I): CB 38.837 38.837 37.731 1.106 RESID 4 (I): H 7.069 7.069 8.393 -1.324 RESID 5 (Q): N 120.035 120.035 121.207 -1.172 RESID 5 (Q): HA 4.022 4.022 4.059 -0.037 RESID 5 (Q): CA 57.379 57.379 57.393 -0.014 RESID 5 (Q): CB 28.378 28.378 28.692 -0.314 RESID 5 (Q): H 7.269 7.269 8.493 -1.224 RESID 6 (G): N 111.913 111.913 109.315 2.598 RESID 6 (G): CA 46.222 46.222 44.792 1.430 RESID 6 (G): H 8.616 8.616 8.604 0.012 RESID 7 (I): N 114.203 114.203 115.772 -1.569 RESID 7 (I): HA 4.692 4.692 4.783 -0.091 RESID 7 (I): CA 60.192 60.192 58.935 1.257 RESID 7 (I): CB 39.846 39.846 39.984 -0.138 RESID 7 (I): H 7.209 7.209 7.696 -0.487 RESID 8 (K): N 120.089 120.089 118.443 1.646 RESID 8 (K): HA 4.835 4.835 5.032 -0.197 RESID 8 (K): CA 55.430 55.430 56.042 -0.612 RESID 8 (K): CB 33.160 33.160 33.258 -0.098 RESID 8 (K): H 8.000 8.000 8.250 -0.250 RESID 9 (L): N 120.612 120.612 118.132 2.480 RESID 9 (L): HA 4.935 4.935 4.538 0.397 RESID 9 (L): CA 52.867 52.867 54.734 -1.867 RESID 9 (L): CB 44.827 44.827 47.589 -2.762 RESID 9 (L): H 8.624 8.624 8.604 0.019 RESID 10 (V): N 113.845 113.845 121.452 -7.607 RESID 10 (V): HA 5.527 5.527 4.978 0.549 RESID 10 (V): CA 59.176 59.176 59.532 -0.356 RESID 10 (V): CB 36.182 36.182 34.273 1.909 RESID 10 (V): H 9.139 9.139 8.454 0.685 RESID 11 (K): N 119.776 119.776 125.186 -5.410 RESID 11 (K): HA 4.836 4.836 4.816 0.020 RESID 11 (K): CA 54.883 54.883 54.637 0.246 RESID 11 (K): CB 34.935 34.935 33.245 1.690 RESID 11 (K): H 7.814 7.814 8.799 -0.985 RESID 12 (K): N 118.274 118.274 120.802 -2.528 RESID 12 (K): HA 4.404 4.404 3.846 0.558 RESID 12 (K): CA 58.682 58.682 58.949 -0.267 RESID 12 (K): CB 32.850 32.850 31.652 1.198 RESID 12 (K): H 9.552 9.552 8.694 0.858 RESID 13 (N): N 114.092 114.092 117.025 -2.933 RESID 13 (N): HA 4.487 4.487 4.513 -0.026 RESID 13 (N): CA 51.666 51.666 52.788 -1.122 RESID 13 (N): CB 37.336 37.336 38.012 -0.676 RESID 13 (N): H 7.205 7.205 8.037 -0.832 RESID 14 (R): N 111.154 111.154 115.115 -3.961 RESID 14 (R): HA 3.413 3.413 3.357 0.056 RESID 14 (R): CA 58.275 58.275 57.139 1.136 RESID 14 (R): CB 26.937 26.937 28.140 -1.203 RESID 14 (R): H 8.282 8.282 7.809 0.473 RESID 15 (C): N 118.810 118.810 116.117 2.693 RESID 15 (C): HA 4.274 4.274 4.569 -0.295 RESID 15 (C): CA 60.224 60.224 56.990 3.233 RESID 15 (C): CB 27.713 27.713 31.169 -3.456 RESID 15 (C): H 7.474 7.474 7.568 -0.094 RESID 16 (E): N 122.509 122.509 121.589 0.920 RESID 16 (E): HA 5.253 5.253 5.545 -0.292 RESID 16 (E): CA 54.994 54.994 54.720 0.274 RESID 16 (E): CB 32.624 32.624 32.337 0.287 RESID 16 (E): H 8.453 8.453 8.204 0.249 RESID 17 (V): N 117.902 117.902 114.853 3.049 RESID 17 (V): HA 4.522 4.522 4.501 0.021 RESID 17 (V): CA 59.238 59.238 59.743 -0.505 RESID 17 (V): CB 35.254 35.254 36.027 -0.773 RESID 17 (V): H 9.125 9.125 8.924 0.201 RESID 18 (N): N 123.419 123.419 119.193 4.226 RESID 18 (N): HA 4.719 4.719 5.042 -0.323 RESID 18 (N): CA 53.869 53.869 52.944 0.925 RESID 18 (N): CB 39.195 39.195 38.742 0.453 RESID 18 (N): H 8.961 8.961 8.609 0.352 RESID 19 (A): N 129.850 129.850 129.028 0.822 RESID 19 (A): HA 3.718 3.718 3.857 -0.139 RESID 19 (A): CA 56.346 56.346 55.106 1.240 RESID 19 (A): CB 19.577 19.577 18.575 1.002 RESID 19 (A): H 9.176 9.176 8.633 0.543 RESID 20 (N): N 113.712 113.712 116.342 -2.630 RESID 20 (N): HA 4.152 4.152 4.398 -0.246 RESID 20 (N): CA 55.907 55.907 56.235 -0.328 RESID 20 (N): CB 37.001 37.001 38.457 -1.456 RESID 20 (N): H 8.731 8.731 8.273 0.458 RESID 21 (E): N 117.952 117.952 116.874 1.078 RESID 21 (E): HA 4.128 4.128 4.423 -0.295 RESID 21 (E): CA 58.099 58.099 57.330 0.769 RESID 21 (E): CB 30.190 30.190 30.460 -0.270 RESID 21 (E): H 7.289 7.289 7.924 -0.635 RESID 22 (A): N 120.956 120.956 123.679 -2.723 RESID 22 (A): HA 4.111 4.111 4.198 -0.087 RESID 22 (A): CA 54.368 54.368 54.486 -0.118 RESID 22 (A): CB 19.106 19.106 18.856 0.250 RESID 22 (A): H 8.337 8.337 7.974 0.363 RESID 23 (L): N 112.581 112.581 119.002 -6.421 RESID 23 (L): HA 4.309 4.309 4.509 -0.200 RESID 23 (L): CA 53.335 53.335 53.951 -0.616 RESID 23 (L): CB 41.111 41.111 40.438 0.673 RESID 23 (L): H 7.716 7.716 7.708 0.008 RESID 24 (K): N 122.640 122.640 120.868 1.772 RESID 24 (K): HA 3.920 3.920 3.694 0.226 RESID 24 (K): H 7.044 7.044 7.532 -0.488 RESID 25 (D): HA 4.160 4.160 4.199 -0.039 RESID 25 (D): CA 52.643 52.643 56.713 -4.070 RESID 27 (D): HA 4.881 4.881 4.863 0.018 RESID 27 (D): CA 55.908 55.908 54.858 1.050 RESID 27 (D): CB 44.256 44.256 43.184 1.071 RESID 28 (I): N 120.259 120.259 119.104 1.155 RESID 28 (I): HA 4.573 4.573 4.488 0.085 RESID 28 (I): CA 59.769 59.769 60.572 -0.803 RESID 28 (I): CB 41.055 41.055 42.746 -1.691 RESID 28 (I): H 7.934 7.934 7.681 0.253 RESID 29 (I): N 127.457 127.457 121.768 5.689 RESID 29 (I): HA 4.659 4.659 4.923 -0.264 RESID 29 (I): CA 57.773 57.773 59.504 -1.731 RESID 29 (I): CB 40.713 40.713 43.055 -2.342 RESID 29 (I): H 9.065 9.065 9.284 -0.219 RESID 30 (G): N 111.140 111.140 110.592 0.548 RESID 30 (G): CA 44.064 44.064 44.279 -0.215 RESID 30 (G): H 8.562 8.562 8.500 0.062 RESID 31 (F): N 125.329 125.329 125.263 0.066 RESID 31 (F): HA 5.069 5.069 4.490 0.579 RESID 31 (F): CA 57.068 57.068 56.631 0.437 RESID 31 (F): CB 41.092 41.092 40.604 0.488 RESID 31 (F): H 9.470 9.470 9.252 0.218 RESID 32 (Y): N 125.400 125.400 125.292 0.108 RESID 32 (Y): HA 5.613 5.613 4.411 1.202 RESID 32 (Y): CA 52.968 52.968 56.488 -3.520 RESID 32 (Y): H 8.741 8.741 8.117 0.624 RESID 33 (F): N 129.909 129.909 127.310 2.599 RESID 33 (F): HA 5.192 5.192 4.591 0.601 RESID 33 (F): CA 56.531 56.531 56.249 0.281 RESID 33 (F): CB 39.000 39.000 39.437 -0.437 RESID 33 (F): H 9.387 9.387 7.901 1.486 RESID 34 (S): N 113.113 113.113 118.101 -4.988 RESID 34 (S): HA 4.879 4.879 4.372 0.507 RESID 34 (S): CB 65.434 65.434 62.363 3.071 RESID 34 (S): H 7.580 7.580 8.520 -0.940 RESID 35 (A): N 123.128 123.128 126.847 -3.719 RESID 35 (A): HA 4.738 4.738 4.458 0.280 RESID 35 (A): CA 52.077 52.077 54.255 -2.178 RESID 35 (A): CB 23.102 23.102 18.957 4.145 RESID 35 (A): H 7.802 7.802 8.257 -0.455 RESID 36 (H): N 122.771 122.771 113.121 9.650 RESID 36 (H): HA 2.823 2.823 4.266 -1.443 RESID 36 (H): CA 57.855 57.855 58.696 -0.841 RESID 36 (H): CB 31.728 31.728 27.844 3.884 RESID 36 (H): H 10.288 10.288 8.637 1.651 RESID 37 (W): N 108.536 108.536 117.200 -8.664 RESID 37 (W): HA 4.223 4.223 4.801 -0.578 RESID 37 (W): CA 54.864 54.864 58.850 -3.986 RESID 37 (W): CB 29.149 29.149 29.886 -0.737 RESID 37 (W): H 6.593 6.593 7.242 -0.649 RESID 38 (C): N 125.838 125.838 117.888 7.950 RESID 38 (C): HA 4.629 4.629 3.154 1.475 RESID 38 (C): CA 56.001 56.001 59.106 -3.105 RESID 38 (C): CB 27.529 27.529 25.325 2.204 RESID 38 (C): H 6.215 6.215 7.254 -1.039 RESID 42 (R): HA 4.105 4.105 4.580 -0.475 RESID 42 (R): CA 59.824 59.824 57.600 2.224 RESID 42 (R): CB 29.910 29.910 30.844 -0.934 RESID 43 (G): N 128.650 128.650 110.471 18.179 RESID 43 (G): CA 45.937 45.937 44.883 1.054 RESID 43 (G): H 7.890 7.890 8.777 -0.887 RESID 44 (F): N 120.767 120.767 121.625 -0.858 RESID 44 (F): HA 4.730 4.730 4.738 -0.008 RESID 44 (F): CA 59.866 59.866 59.759 0.107 RESID 44 (F): CB 40.427 40.427 40.148 0.279 RESID 44 (F): H 7.815 7.815 8.122 -0.307 RESID 45 (T): N 115.897 115.897 117.191 -1.294 RESID 45 (T): HA 3.609 3.609 3.971 -0.362 RESID 45 (T): CA 69.120 69.120 68.685 0.435 RESID 45 (T): CB 67.356 67.356 66.316 1.040 RESID 45 (T): H 8.500 8.500 8.753 -0.253 RESID 46 (P): HA 4.362 4.362 4.206 0.156 RESID 46 (P): CA 66.061 66.061 65.269 0.792 RESID 46 (P): CB 31.392 31.392 30.889 0.503 RESID 47 (I): N 117.027 117.027 115.560 1.467 RESID 47 (I): HA 3.791 3.791 3.867 -0.076 RESID 47 (I): CA 63.751 63.751 63.978 -0.227 RESID 47 (I): CB 37.475 37.475 37.885 -0.410 RESID 47 (I): H 6.655 6.655 7.885 -1.230 RESID 48 (L): N 122.971 122.971 122.076 0.895 RESID 48 (L): HA 3.786 3.786 4.059 -0.273 RESID 48 (L): CA 56.969 56.969 57.864 -0.895 RESID 48 (L): CB 41.199 41.199 40.892 0.307 RESID 48 (L): H 7.243 7.243 7.818 -0.575 RESID 49 (A): N 121.915 121.915 119.804 2.111 RESID 49 (A): HA 4.202 4.202 4.003 0.199 RESID 49 (A): CA 55.975 55.975 54.435 1.540 RESID 49 (A): CB 17.774 17.774 18.285 -0.511 RESID 49 (A): H 9.042 9.042 8.126 0.916 RESID 50 (D): N 120.079 120.079 119.901 0.178 RESID 50 (D): HA 4.427 4.427 4.618 -0.191 RESID 50 (D): CA 57.459 57.459 57.535 -0.076 RESID 50 (D): CB 40.472 40.472 41.225 -0.753 RESID 50 (D): H 8.019 8.019 7.826 0.193 RESID 51 (M): N 120.355 120.355 119.274 1.081 RESID 51 (M): HA 3.972 3.972 4.277 -0.305 RESID 51 (M): CA 59.159 59.159 59.148 0.011 RESID 51 (M): CB 31.618 31.618 32.850 -1.232 RESID 51 (M): H 7.631 7.631 7.672 -0.041 RESID 52 (Y): N 120.407 120.407 119.520 0.887 RESID 52 (Y): HA 4.044 4.044 4.665 -0.621 RESID 52 (Y): CA 62.364 62.364 58.947 3.417 RESID 52 (Y): CB 40.451 40.451 37.618 2.833 RESID 52 (Y): H 9.021 9.021 8.965 0.056 RESID 53 (S): N 112.817 112.817 117.541 -4.724 RESID 53 (S): HA 4.027 4.027 3.500 0.527 RESID 53 (S): CA 61.640 61.640 61.494 0.146 RESID 53 (S): CB 62.744 62.744 62.689 0.055 RESID 53 (S): H 8.386 8.386 8.018 0.368 RESID 54 (E): N 120.417 120.417 123.078 -2.661 RESID 54 (E): HA 4.016 4.016 4.107 -0.091 RESID 54 (E): CA 59.511 59.511 58.632 0.879 RESID 54 (E): CB 29.338 29.338 28.975 0.363 RESID 54 (E): H 7.375 7.375 7.776 -0.401 RESID 55 (L): N 119.441 119.441 120.636 -1.195 RESID 55 (L): HA 3.927 3.927 3.876 0.051 RESID 55 (L): CA 57.682 57.682 57.850 -0.168 RESID 55 (L): CB 40.928 40.928 41.981 -1.053 RESID 55 (L): H 7.829 7.829 8.088 -0.259 RESID 56 (V): N 120.577 120.577 119.720 0.857 RESID 56 (V): HA 3.772 3.772 3.697 0.075 RESID 56 (V): CA 66.239 66.239 66.297 -0.058 RESID 56 (V): CB 31.202 31.202 30.850 0.352 RESID 56 (V): H 8.645 8.645 8.375 0.270 RESID 57 (D): N 123.460 123.460 120.490 2.970 RESID 57 (D): HA 4.442 4.442 4.286 0.156 RESID 57 (D): CA 57.111 57.111 56.918 0.193 RESID 57 (D): CB 40.082 40.082 40.859 -0.777 RESID 57 (D): H 7.917 7.917 7.725 0.192 RESID 58 (D): N 118.978 118.978 117.555 1.423 RESID 58 (D): HA 4.840 4.840 4.656 0.184 RESID 58 (D): CA 53.803 53.803 53.908 -0.105 RESID 58 (D): CB 41.372 41.372 40.861 0.511 RESID 58 (D): H 7.359 7.359 7.484 -0.125 RESID 59 (S): N 111.821 111.821 112.888 -1.067 RESID 59 (S): HA 4.004 4.004 4.020 -0.016 RESID 59 (S): CA 58.617 58.617 59.036 -0.419 RESID 59 (S): CB 61.189 61.189 62.135 -0.946 RESID 59 (S): H 8.040 8.040 8.386 -0.346 RESID 60 (A): N 123.200 123.200 123.972 -0.772 RESID 60 (A): HA 4.349 4.349 4.219 0.130 RESID 60 (A): CA 50.440 50.440 53.002 -2.562 RESID 60 (A): CB 18.541 18.541 19.113 -0.572 RESID 60 (A): H 8.109 8.109 8.381 -0.272 RESID 61 (P): HA 4.978 4.978 4.678 0.300 RESID 61 (P): CA 62.309 62.309 62.965 -0.656 RESID 61 (P): CB 28.792 28.792 30.035 -1.243 RESID 62 (F): N 126.510 126.510 115.212 11.298 RESID 62 (F): HA 6.034 6.034 5.154 0.880 RESID 62 (F): CA 54.489 54.489 55.926 -1.437 RESID 62 (F): CB 44.450 44.450 41.214 3.236 RESID 62 (F): H 8.521 8.521 7.873 0.648 RESID 63 (E): N 126.522 126.522 120.020 6.502 RESID 63 (E): HA 5.024 5.024 2.294 2.730 RESID 63 (E): CA 52.972 52.972 52.532 0.439 RESID 63 (E): CB 34.988 34.988 33.347 1.641 RESID 63 (E): H 7.775 7.775 8.962 -1.187 RESID 64 (I): N 126.357 126.357 123.025 3.332 RESID 64 (I): HA 4.443 4.443 4.364 0.079 RESID 64 (I): CA 57.264 57.264 59.304 -2.040 RESID 64 (I): CB 38.963 38.963 39.830 -0.867 RESID 64 (I): H 9.279 9.279 7.813 1.466 RESID 65 (I): N 123.874 123.874 126.722 -2.848 RESID 65 (I): HA 4.080 4.080 4.158 -0.078 RESID 65 (I): CA 59.624 59.624 59.124 0.500 RESID 65 (I): CB 39.313 39.313 37.569 1.744 RESID 65 (I): H 8.447 8.447 8.571 -0.124 RESID 66 (F): N 130.454 130.454 128.089 2.365 RESID 66 (F): HA 5.398 5.398 4.764 0.634 RESID 66 (F): CA 54.513 54.513 57.829 -3.316 RESID 66 (F): CB 40.034 40.034 39.352 0.682 RESID 66 (F): H 9.942 9.942 8.695 1.247 RESID 67 (V): N 130.593 130.593 123.534 7.059 RESID 67 (V): HA 3.930 3.930 4.783 -0.853 RESID 67 (V): CA 60.704 60.704 59.652 1.052 RESID 67 (V): CB 31.645 31.645 34.840 -3.195 RESID 67 (V): H 9.013 9.013 7.697 1.316 RESID 68 (S): N 121.628 121.628 112.371 9.257 RESID 68 (S): HA 4.388 4.388 4.362 0.026 RESID 68 (S): CA 58.545 58.545 58.995 -0.450 RESID 68 (S): CB 65.099 65.099 64.045 1.054 RESID 68 (S): H 8.722 8.722 8.677 0.045 RESID 69 (S): N 123.847 123.847 118.398 5.449 RESID 69 (S): HA 5.054 5.054 4.284 0.770 RESID 69 (S): CA 58.019 58.019 60.055 -2.036 RESID 69 (S): CB 62.658 62.658 62.637 0.021 RESID 69 (S): H 8.317 8.317 8.711 -0.394 RESID 70 (D): N 121.367 121.367 123.045 -1.678 RESID 70 (D): HA 4.862 4.862 5.058 -0.196 RESID 70 (D): CA 57.500 57.500 53.775 3.725 RESID 70 (D): CB 43.024 43.024 41.239 1.786 RESID 70 (D): H 9.394 9.394 8.996 0.398 RESID 71 (R): N 119.732 119.732 116.405 3.327 RESID 71 (R): HA 4.189 4.189 2.163 2.026 RESID 71 (R): CA 57.946 57.946 56.158 1.788 RESID 71 (R): CB 30.408 30.408 28.312 2.096 RESID 71 (R): H 9.984 9.984 8.034 1.950 RESID 72 (S): N 109.111 109.111 114.605 -5.494 RESID 72 (S): HA 4.341 4.341 4.073 0.268 RESID 72 (S): CA 57.149 57.149 58.182 -1.034 RESID 72 (S): CB 65.998 65.998 62.766 3.232 RESID 72 (S): H 7.284 7.284 7.445 -0.161 RESID 73 (E): N 124.185 124.185 126.685 -2.500 RESID 73 (E): HA 2.976 2.976 3.402 -0.426 RESID 73 (E): CA 59.207 59.207 59.341 -0.134 RESID 73 (E): CB 30.047 30.047 29.200 0.847 RESID 73 (E): H 8.626 8.626 8.509 0.117 RESID 74 (D): N 117.913 117.913 119.981 -2.068 RESID 74 (D): HA 4.458 4.458 4.195 0.263 RESID 74 (D): CA 57.830 57.830 56.863 0.967 RESID 74 (D): CB 40.244 40.244 39.745 0.499 RESID 74 (D): H 8.207 8.207 8.158 0.049 RESID 75 (D): N 120.112 120.112 119.710 0.402 RESID 75 (D): HA 4.262 4.262 4.436 -0.174 RESID 75 (D): CA 57.515 57.515 56.949 0.566 RESID 75 (D): CB 41.136 41.136 40.050 1.087 RESID 75 (D): H 7.859 7.859 8.093 -0.234 RESID 76 (M): N 121.229 121.229 120.201 1.028 RESID 76 (M): HA 4.355 4.355 3.679 0.676 RESID 76 (M): CA 59.524 59.524 59.092 0.432 RESID 76 (M): CB 31.829 31.829 32.348 -0.519 RESID 76 (M): H 7.635 7.635 7.689 -0.054 RESID 77 (F): N 116.424 116.424 116.231 0.193 RESID 77 (F): HA 4.254 4.254 4.424 -0.170 RESID 77 (F): CA 63.403 63.403 57.387 6.016 RESID 77 (F): CB 38.677 38.677 36.867 1.810 RESID 77 (F): H 7.809 7.809 6.946 0.863 RESID 78 (Q): N 121.132 121.132 121.017 0.115 RESID 78 (Q): HA 4.001 4.001 4.076 -0.075 RESID 78 (Q): CA 59.255 59.255 59.373 -0.118 RESID 78 (Q): CB 27.991 27.991 28.630 -0.639 RESID 78 (Q): H 8.378 8.378 8.520 -0.142 RESID 79 (Y): N 120.392 120.392 118.876 1.516 RESID 79 (Y): HA 4.251 4.251 4.350 -0.099 RESID 79 (Y): CA 56.748 56.748 62.064 -5.316 RESID 79 (Y): CB 37.493 37.493 38.626 -1.133 RESID 79 (Y): H 8.211 8.211 8.279 -0.068 RESID 80 (M): N 116.007 116.007 118.207 -2.200 RESID 80 (M): HA 3.102 3.102 4.879 -1.777 RESID 80 (M): CA 59.245 59.245 58.477 0.768 RESID 80 (M): CB 34.241 34.241 33.470 0.771 RESID 80 (M): H 7.858 7.858 7.858 -0.000 RESID 81 (M): N 115.868 115.868 115.570 0.298 RESID 81 (M): HA 4.026 4.026 4.218 -0.192 RESID 81 (M): CA 57.124 57.124 57.881 -0.757 RESID 81 (M): CB 31.568 31.568 32.604 -1.036 RESID 81 (M): H 8.344 8.344 8.047 0.297 RESID 82 (E): N 119.568 119.568 118.784 0.784 RESID 82 (E): HA 4.081 4.081 4.175 -0.094 RESID 82 (E): CA 59.506 59.506 58.545 0.961 RESID 82 (E): CB 31.068 31.068 30.579 0.489 RESID 82 (E): H 8.174 8.174 8.341 -0.167 RESID 83 (S): N 106.148 106.148 109.277 -3.129 RESID 83 (S): HA 4.723 4.723 4.638 0.085 RESID 83 (S): CA 58.177 58.177 58.530 -0.353 RESID 83 (S): CB 66.549 66.549 64.738 1.811 RESID 83 (S): H 7.883 7.883 7.639 0.244 RESID 84 (H): N 119.993 119.993 121.961 -1.968 RESID 84 (H): HA 3.766 3.766 4.173 -0.407 RESID 84 (H): CA 57.834 57.834 55.996 1.838 RESID 84 (H): CB 30.971 30.971 31.400 -0.429 RESID 84 (H): H 7.732 7.732 8.200 -0.468 RESID 85 (G): CA 44.663 44.663 44.944 -0.281 RESID 86 (D): N 121.042 121.042 123.620 -2.578 RESID 86 (D): HA 4.701 4.701 4.773 -0.072 RESID 86 (D): CA 53.352 53.352 53.152 0.200 RESID 86 (D): CB 38.923 38.923 38.788 0.135 RESID 86 (D): H 8.616 8.616 8.118 0.498 RESID 87 (W): N 118.463 118.463 118.108 0.355 RESID 87 (W): HA 5.075 5.075 4.934 0.141 RESID 87 (W): CA 54.955 54.955 57.439 -2.484 RESID 87 (W): CB 27.092 27.092 30.365 -3.273 RESID 87 (W): H 7.293 7.293 7.394 -0.101 RESID 88 (L): N 117.483 117.483 117.663 -0.180 RESID 88 (L): HA 5.205 5.205 4.839 0.366 RESID 88 (L): CA 53.637 53.637 53.737 -0.100 RESID 88 (L): CB 46.927 46.927 45.610 1.317 RESID 88 (L): H 7.857 7.857 8.457 -0.600 RESID 89 (A): N 119.521 119.521 121.879 -2.358 RESID 89 (A): HA 5.492 5.492 4.967 0.525 RESID 89 (A): CA 51.070 51.070 51.067 0.003 RESID 89 (A): CB 23.184 23.184 21.988 1.196 RESID 89 (A): H 9.062 9.062 8.365 0.697 RESID 90 (I): N 121.459 121.459 125.058 -3.599 RESID 90 (I): HA 4.367 4.367 4.291 0.076 RESID 90 (I): CA 59.316 59.316 59.335 -0.019 RESID 90 (I): CB 39.208 39.208 37.571 1.637 RESID 90 (I): H 7.955 7.955 8.066 -0.111 RESID 91 (P): HA 4.192 4.192 4.289 -0.097 RESID 91 (P): CA 64.387 64.387 63.283 1.104 RESID 91 (P): CB 31.901 31.901 31.139 0.762 RESID 92 (Y): N 125.534 125.534 122.613 2.921 RESID 92 (Y): HA 3.849 3.849 4.098 -0.249 RESID 92 (Y): CA 60.635 60.635 60.019 0.616 RESID 92 (Y): CB 39.190 39.190 36.958 2.232 RESID 92 (Y): H 8.882 8.882 9.095 -0.213 RESID 93 (R): N 122.924 122.924 118.925 3.999 RESID 93 (R): HA 3.427 3.427 4.305 -0.878 RESID 93 (R): CA 57.434 57.434 56.024 1.410 RESID 93 (R): CB 27.798 27.798 29.658 -1.860 RESID 93 (R): H 8.907 8.907 7.513 1.394 RESID 94 (S): N 112.618 112.618 115.806 -3.188 RESID 94 (S): HA 4.427 4.427 4.707 -0.280 RESID 94 (S): CA 57.839 57.839 55.210 2.629 RESID 94 (S): CB 65.984 65.984 61.220 4.764 RESID 94 (S): H 7.564 7.564 8.423 -0.859 RESID 95 (G): CA 48.202 48.202 48.190 0.012 RESID 96 (P): HA 4.331 4.331 4.073 0.258 RESID 96 (P): CA 65.763 65.763 65.270 0.493 RESID 96 (P): CB 31.787 31.787 31.257 0.530 RESID 97 (A): N 118.058 118.058 119.527 -1.469 RESID 97 (A): HA 3.840 3.840 4.343 -0.503 RESID 97 (A): CA 55.311 55.311 55.094 0.217 RESID 97 (A): CB 17.730 17.730 18.681 -0.951 RESID 97 (A): H 7.086 7.086 8.850 -1.764 RESID 98 (S): N 116.381 116.381 116.353 0.028 RESID 98 (S): HA 4.070 4.070 4.208 -0.138 RESID 98 (S): CA 61.361 61.361 61.684 -0.323 RESID 98 (S): CB 62.183 62.183 62.833 -0.650 RESID 98 (S): H 7.828 7.828 8.381 -0.553 RESID 99 (N): N 121.093 121.093 120.738 0.355 RESID 99 (N): HA 4.197 4.197 4.397 -0.200 RESID 99 (N): CA 55.886 55.886 56.275 -0.389 RESID 99 (N): CB 37.363 37.363 38.023 -0.660 RESID 99 (N): H 8.356 8.356 8.057 0.299 RESID 100 (V): N 119.270 119.270 119.357 -0.087 RESID 100 (V): HA 3.333 3.333 3.621 -0.288 RESID 100 (V): CA 66.160 66.160 66.684 -0.524 RESID 100 (V): CB 31.516 31.516 31.764 -0.248 RESID 100 (V): H 8.296 8.296 7.487 0.809 RESID 101 (T): N 116.662 116.662 116.148 0.514 RESID 101 (T): HA 3.724 3.724 3.713 0.011 RESID 101 (T): CA 67.133 67.133 66.858 0.276 RESID 101 (T): CB 68.846 68.846 68.271 0.575 RESID 101 (T): H 7.319 7.319 7.658 -0.339 RESID 102 (A): N 120.931 120.931 122.237 -1.306 RESID 102 (A): HA 4.024 4.024 4.047 -0.023 RESID 102 (A): CA 54.125 54.125 54.321 -0.196 RESID 102 (A): CB 18.201 18.201 18.263 -0.062 RESID 102 (A): H 7.539 7.539 8.345 -0.806 RESID 103 (K): N 119.846 119.846 118.395 1.451 RESID 103 (K): HA 3.687 3.687 4.001 -0.314 RESID 103 (K): CA 58.707 58.707 58.174 0.533 RESID 103 (K): CB 32.022 32.022 32.351 -0.329 RESID 103 (K): H 7.896 7.896 7.922 -0.026 RESID 104 (Y): N 112.332 112.332 117.221 -4.889 RESID 104 (Y): HA 4.578 4.578 4.402 0.176 RESID 104 (Y): CA 57.934 57.934 58.725 -0.791 RESID 104 (Y): CB 38.245 38.245 38.349 -0.104 RESID 104 (Y): H 6.948 6.948 7.509 -0.561 RESID 105 (G): N 108.921 108.921 107.551 1.370 RESID 105 (G): CA 47.053 47.053 45.510 1.543 RESID 105 (G): H 7.505 7.505 7.373 0.132 RESID 106 (I): N 117.119 117.119 120.786 -3.667 RESID 106 (I): HA 3.729 3.729 4.045 -0.316 RESID 106 (I): CA 59.402 59.402 62.116 -2.714 RESID 106 (I): CB 35.437 35.437 37.321 -1.884 RESID 106 (I): H 7.119 7.119 7.896 -0.777 RESID 107 (T): HA 4.285 4.285 4.350 -0.065 RESID 107 (T): CA 60.991 60.991 62.419 -1.429 RESID 107 (T): CB 69.799 69.799 69.452 0.347 RESID 108 (G): N 110.872 110.872 110.605 0.267 RESID 108 (G): CA 44.987 44.987 44.262 0.725 RESID 108 (G): H 7.633 7.633 7.941 -0.308 RESID 109 (I): N 112.955 112.955 119.626 -6.671 RESID 109 (I): HA 4.391 4.391 4.177 0.214 RESID 109 (I): CA 58.377 58.377 58.222 0.155 RESID 109 (I): CB 39.976 39.976 36.221 3.755 RESID 109 (I): H 7.735 7.735 7.591 0.144 RESID 110 (P): HA 5.134 5.134 4.798 0.336 RESID 110 (P): CA 61.464 61.464 62.502 -1.038 RESID 110 (P): CB 36.267 36.267 32.718 3.549 RESID 111 (A): N 122.173 122.173 125.283 -3.110 RESID 111 (A): HA 4.641 4.641 4.688 -0.047 RESID 111 (A): CA 51.798 51.798 51.696 0.102 RESID 111 (A): CB 22.743 22.743 22.411 0.332 RESID 111 (A): H 8.723 8.723 8.421 0.302 RESID 112 (L): N 126.013 126.013 123.386 2.627 RESID 112 (L): HA 5.749 5.749 4.966 0.783 RESID 112 (L): CA 53.943 53.943 53.869 0.074 RESID 112 (L): CB 44.871 44.871 45.126 -0.255 RESID 112 (L): H 9.376 9.376 8.464 0.912 RESID 113 (V): N 129.217 129.217 125.598 3.619 RESID 113 (V): HA 4.415 4.415 4.200 0.215 RESID 113 (V): CA 61.503 61.503 61.573 -0.070 RESID 113 (V): CB 34.724 34.724 34.057 0.666 RESID 113 (V): H 9.041 9.041 8.877 0.164 RESID 114 (I): N 127.341 127.341 128.169 -0.828 RESID 114 (I): HA 4.587 4.587 4.527 0.060 RESID 114 (I): CA 57.496 57.496 58.117 -0.621 RESID 114 (I): CB 35.291 35.291 37.889 -2.598 RESID 114 (I): H 8.931 8.931 8.669 0.262 RESID 115 (V): N 123.619 123.619 123.597 0.022 RESID 115 (V): HA 4.977 4.977 4.653 0.324 RESID 115 (V): CA 59.128 59.128 59.024 0.104 RESID 115 (V): CB 36.184 36.184 36.123 0.061 RESID 115 (V): H 9.395 9.395 9.051 0.344 RESID 116 (K): N 120.342 120.342 121.739 -1.397 RESID 116 (K): HA 4.750 4.750 4.369 0.381 RESID 116 (K): CA 56.252 56.252 56.319 -0.067 RESID 116 (K): CB 34.246 34.246 33.192 1.054 RESID 116 (K): H 8.757 8.757 8.240 0.517 RESID 117 (K): N 120.924 120.924 123.262 -2.338 RESID 117 (K): HA 3.767 3.767 3.981 -0.214 RESID 117 (K): CA 59.716 59.716 58.867 0.849 RESID 117 (K): CB 31.720 31.720 32.019 -0.299 RESID 117 (K): H 7.816 7.816 8.901 -1.085 RESID 118 (D): N 113.398 113.398 115.496 -2.098 RESID 118 (D): HA 4.321 4.321 4.486 -0.165 RESID 118 (D): CA 53.613 53.613 54.289 -0.676 RESID 118 (D): CB 39.919 39.919 40.986 -1.067 RESID 118 (D): H 7.467 7.467 8.416 -0.949 RESID 119 (G): N 109.597 109.597 108.468 1.129 RESID 119 (G): CA 44.876 44.876 45.301 -0.425 RESID 119 (G): H 8.727 8.727 8.091 0.636 RESID 120 (T): N 119.672 119.672 116.281 3.391 RESID 120 (T): HA 3.904 3.904 4.209 -0.305 RESID 120 (T): CA 64.691 64.691 62.336 2.355 RESID 120 (T): CB 68.816 68.816 67.859 0.957 RESID 120 (T): H 8.269 8.269 7.802 0.467 RESID 121 (L): N 129.303 129.303 129.490 -0.187 RESID 121 (L): HA 4.136 4.136 3.988 0.148 RESID 121 (L): CA 56.730 56.730 56.331 0.399 RESID 121 (L): CB 42.736 42.736 42.065 0.671 RESID 121 (L): H 8.775 8.775 8.712 0.063 RESID 122 (I): N 126.490 126.490 124.047 2.443 RESID 122 (I): HA 4.104 4.104 4.355 -0.251 RESID 122 (I): CA 62.904 62.904 60.892 2.012 RESID 122 (I): CB 38.394 38.394 39.861 -1.467 RESID 122 (I): H 8.996 8.996 8.117 0.879 RESID 123 (S): N 109.492 109.492 115.911 -6.419 RESID 123 (S): HA 4.682 4.682 4.734 -0.052 RESID 123 (S): CA 56.933 56.933 57.059 -0.126 RESID 123 (S): CB 65.242 65.242 65.712 -0.470 RESID 123 (S): H 7.883 7.883 7.597 0.286 RESID 124 (M): N 125.779 125.779 122.083 3.696 RESID 124 (M): HA 4.802 4.802 4.443 0.359 RESID 124 (M): CA 54.851 54.851 55.792 -0.941 RESID 124 (M): CB 31.795 31.795 32.880 -1.085 RESID 124 (M): H 9.306 9.306 8.585 0.721 RESID 125 (N): N 120.193 120.193 120.414 -0.221 RESID 125 (N): HA 5.281 5.281 4.672 0.609 RESID 125 (N): CA 51.599 51.599 53.549 -1.950 RESID 125 (N): CB 38.458 38.458 37.558 0.900 RESID 125 (N): H 8.668 8.668 8.531 0.137 RESID 126 (G): N 107.012 107.012 107.797 -0.785 RESID 126 (G): CA 48.235 48.235 45.024 3.211 RESID 126 (G): H 7.797 7.797 8.926 -1.129 RESID 127 (R): N 120.831 120.831 122.002 -1.171 RESID 127 (R): HA 3.910 3.910 4.208 -0.298 RESID 127 (R): CA 59.246 59.246 59.469 -0.223 RESID 127 (R): CB 29.783 29.783 28.916 0.867 RESID 127 (R): H 8.532 8.532 8.079 0.453 RESID 128 (G): N 106.888 106.888 107.818 -0.930 RESID 128 (G): CA 46.893 46.893 46.808 0.085 RESID 128 (G): H 7.772 7.772 8.974 -1.202 RESID 129 (E): N 122.097 122.097 121.044 1.053 RESID 129 (E): HA 4.050 4.050 4.092 -0.042 RESID 129 (E): CA 59.847 59.847 59.356 0.491 RESID 129 (E): CB 29.415 29.415 29.502 -0.087 RESID 129 (E): H 8.182 8.182 7.871 0.311 RESID 130 (V): N 119.726 119.726 120.130 -0.404 RESID 130 (V): HA 3.627 3.627 3.359 0.268 RESID 130 (V): CA 66.988 66.988 66.445 0.543 RESID 130 (V): CB 31.900 31.900 31.203 0.698 RESID 130 (V): H 8.694 8.694 8.651 0.043 RESID 131 (Q): N 118.808 118.808 118.646 0.162 RESID 131 (Q): HA 3.985 3.985 3.976 0.009 RESID 131 (Q): CA 59.851 59.851 58.492 1.359 RESID 131 (Q): CB 28.784 28.784 28.176 0.608 RESID 131 (Q): H 8.431 8.431 8.363 0.068 RESID 132 (S): N 109.979 109.979 114.630 -4.651 RESID 132 (S): HA 4.408 4.408 4.314 0.094 RESID 132 (S): CA 60.679 60.679 61.285 -0.606 RESID 132 (S): CB 64.038 64.038 63.810 0.228 RESID 132 (S): H 7.854 7.854 8.171 -0.317 RESID 133 (L): N 118.698 118.698 119.133 -0.435 RESID 133 (L): HA 4.487 4.487 4.348 0.139 RESID 133 (L): CA 54.887 54.887 55.597 -0.710 RESID 133 (L): CB 44.817 44.817 43.143 1.674 RESID 133 (L): H 8.360 8.360 7.783 0.577 RESID 134 (G): N 112.911 112.911 107.143 5.768 RESID 134 (G): CA 44.954 44.954 45.173 -0.219 RESID 134 (G): H 8.593 8.593 8.278 0.315 RESID 135 (P): HA 4.082 4.082 4.193 -0.111 RESID 135 (P): CA 65.072 65.072 64.534 0.538 RESID 135 (P): CB 31.842 31.842 31.374 0.468 RESID 136 (R): N 117.221 117.221 118.441 -1.220 RESID 136 (R): HA 3.993 3.993 4.318 -0.325 RESID 136 (R): CA 57.940 57.940 57.762 0.178 RESID 136 (R): CB 28.873 28.873 29.293 -0.420 RESID 136 (R): H 7.372 7.372 7.832 -0.460 RESID 137 (A): N 122.743 122.743 123.856 -1.113 RESID 137 (A): HA 3.297 3.297 4.025 -0.728 RESID 137 (A): CA 54.266 54.266 54.083 0.183 RESID 137 (A): CB 17.601 17.601 17.897 -0.296 RESID 137 (A): H 7.977 7.977 7.815 0.162 RESID 138 (F): N 113.225 113.225 118.876 -5.651 RESID 138 (F): HA 3.412 3.412 3.968 -0.556 RESID 138 (F): CA 60.876 60.876 60.635 0.241 RESID 138 (F): CB 39.989 39.989 38.795 1.194 RESID 138 (F): H 6.594 6.594 7.620 -1.026 RESID 139 (Q): N 114.760 114.760 117.680 -2.920 RESID 139 (Q): HA 3.663 3.663 3.713 -0.050 RESID 139 (Q): CA 58.134 58.134 58.728 -0.594 RESID 139 (Q): CB 27.627 27.627 28.592 -0.965 RESID 139 (Q): H 6.994 6.994 7.645 -0.651 RESID 140 (N): N 115.701 115.701 117.153 -1.452 RESID 140 (N): HA 4.297 4.297 4.467 -0.170 RESID 140 (N): CA 55.090 55.090 55.614 -0.524 RESID 140 (N): CB 37.213 37.213 38.480 -1.266 RESID 140 (N): H 6.664 6.664 7.911 -1.247 RESID 141 (W): N 121.066 121.066 119.500 1.566 RESID 141 (W): HA 4.417 4.417 4.604 -0.187 RESID 141 (W): CA 57.380 57.380 59.721 -2.341 RESID 141 (W): CB 28.675 28.675 29.178 -0.503 RESID 141 (W): H 7.326 7.326 8.309 -0.983 RESID 142 (A): N 117.032 117.032 116.488 0.544 RESID 142 (A): HA 3.925 3.925 4.338 -0.413 RESID 142 (A): CA 52.776 52.776 50.666 2.111 RESID 142 (A): CB 18.420 18.420 19.143 -0.723 RESID 142 (A): H 7.772 7.772 7.136 0.635 N HA C CA CB H RESID 4 (I): -4.628 0.466 ----- -3.887 1.106 -1.324 RESID 5 (Q): -1.172 -0.037 ----- -0.014 -0.314 -1.224 RESID 6 (G): 2.598 ----- ----- 1.430 ----- 0.012 RESID 7 (I): -1.569 -0.091 ----- 1.257 -0.138 -0.487 RESID 8 (K): 1.646 -0.197 ----- -0.612 -0.098 -0.250 RESID 9 (L): 2.480 0.397 ----- -1.867 -2.762 0.019 RESID 10 (V): -7.607 0.549 ----- -0.356 1.909 0.685 RESID 11 (K): -5.410 0.020 ----- 0.246 1.690 -0.985 RESID 12 (K): -2.528 0.558 ----- -0.267 1.198 0.858 RESID 13 (N): -2.933 -0.026 ----- -1.122 -0.676 -0.832 RESID 14 (R): -3.961 0.056 ----- 1.136 -1.203 0.473 RESID 15 (C): 2.693 -0.295 ----- 3.233 -3.456 -0.094 RESID 16 (E): 0.920 -0.292 ----- 0.274 0.287 0.249 RESID 17 (V): 3.049 0.021 ----- -0.505 -0.773 0.201 RESID 18 (N): 4.226 -0.323 ----- 0.925 0.453 0.352 RESID 19 (A): 0.822 -0.139 ----- 1.240 1.002 0.543 RESID 20 (N): -2.630 -0.246 ----- -0.328 -1.456 0.458 RESID 21 (E): 1.078 -0.295 ----- 0.769 -0.270 -0.635 RESID 22 (A): -2.723 -0.087 ----- -0.118 0.250 0.363 RESID 23 (L): -6.421 -0.200 ----- -0.616 0.673 0.008 RESID 24 (K): 1.772 0.226 ----- ----- ----- -0.488 RESID 25 (D): ----- -0.039 ----- -4.070 ----- ----- RESID 27 (D): ----- 0.018 ----- 1.050 1.071 ----- RESID 28 (I): 1.155 0.085 ----- -0.803 -1.691 0.253 RESID 29 (I): 5.689 -0.264 ----- -1.731 -2.342 -0.219 RESID 30 (G): 0.548 ----- ----- -0.215 ----- 0.062 RESID 31 (F): 0.066 0.579 ----- 0.437 0.488 0.218 RESID 32 (Y): 0.108 1.202 ----- -3.520 ----- 0.624 RESID 33 (F): 2.599 0.601 ----- 0.281 -0.437 1.486 RESID 34 (S): -4.988 0.507 ----- ----- 3.071 -0.940 RESID 35 (A): -3.719 0.280 ----- -2.178 4.145 -0.455 RESID 36 (H): 9.650 -1.443 ----- -0.841 3.884 1.651 RESID 37 (W): -8.664 -0.578 ----- -3.986 -0.737 -0.649 RESID 38 (C): 7.950 1.475 ----- -3.105 2.204 -1.039 RESID 42 (R): ----- -0.475 ----- 2.224 -0.934 ----- RESID 43 (G): 18.179 ----- ----- 1.054 ----- -0.887 RESID 44 (F): -0.858 -0.008 ----- 0.107 0.279 -0.307 RESID 45 (T): -1.294 -0.362 ----- 0.435 1.040 -0.253 RESID 46 (P): ----- 0.156 ----- 0.792 0.503 ----- RESID 47 (I): 1.467 -0.076 ----- -0.227 -0.410 -1.230 RESID 48 (L): 0.895 -0.273 ----- -0.895 0.307 -0.575 RESID 49 (A): 2.111 0.199 ----- 1.540 -0.511 0.916 RESID 50 (D): 0.178 -0.191 ----- -0.076 -0.753 0.193 RESID 51 (M): 1.081 -0.305 ----- 0.011 -1.232 -0.041 RESID 52 (Y): 0.887 -0.621 ----- 3.417 2.833 0.056 RESID 53 (S): -4.724 0.527 ----- 0.146 0.055 0.368 RESID 54 (E): -2.661 -0.091 ----- 0.879 0.363 -0.401 RESID 55 (L): -1.195 0.051 ----- -0.168 -1.053 -0.259 RESID 56 (V): 0.857 0.075 ----- -0.058 0.352 0.270 RESID 57 (D): 2.970 0.156 ----- 0.193 -0.777 0.192 RESID 58 (D): 1.423 0.184 ----- -0.105 0.511 -0.125 RESID 59 (S): -1.067 -0.016 ----- -0.419 -0.946 -0.346 RESID 60 (A): -0.772 0.130 ----- -2.562 -0.572 -0.272 RESID 61 (P): ----- 0.300 ----- -0.656 -1.243 ----- RESID 62 (F): 11.298 0.880 ----- -1.437 3.236 0.648 RESID 63 (E): 6.502 2.730 ----- 0.439 1.641 -1.187 RESID 64 (I): 3.332 0.079 ----- -2.040 -0.867 1.466 RESID 65 (I): -2.848 -0.078 ----- 0.500 1.744 -0.124 RESID 66 (F): 2.365 0.634 ----- -3.316 0.682 1.247 RESID 67 (V): 7.059 -0.853 ----- 1.052 -3.195 1.316 RESID 68 (S): 9.257 0.026 ----- -0.450 1.054 0.045 RESID 69 (S): 5.449 0.770 ----- -2.036 0.021 -0.394 RESID 70 (D): -1.678 -0.196 ----- 3.725 1.786 0.398 RESID 71 (R): 3.327 2.026 ----- 1.788 2.096 1.950 RESID 72 (S): -5.494 0.268 ----- -1.034 3.232 -0.161 RESID 73 (E): -2.500 -0.426 ----- -0.134 0.847 0.117 RESID 74 (D): -2.068 0.263 ----- 0.967 0.499 0.049 RESID 75 (D): 0.402 -0.174 ----- 0.566 1.087 -0.234 RESID 76 (M): 1.028 0.676 ----- 0.432 -0.519 -0.054 RESID 77 (F): 0.193 -0.170 ----- 6.016 1.810 0.863 RESID 78 (Q): 0.115 -0.075 ----- -0.118 -0.639 -0.142 RESID 79 (Y): 1.516 -0.099 ----- -5.316 -1.133 -0.068 RESID 80 (M): -2.200 -1.777 ----- 0.768 0.771 -0.000 RESID 81 (M): 0.298 -0.192 ----- -0.757 -1.036 0.297 RESID 82 (E): 0.784 -0.094 ----- 0.961 0.489 -0.167 RESID 83 (S): -3.129 0.085 ----- -0.353 1.811 0.244 RESID 84 (H): -1.968 -0.407 ----- 1.838 -0.429 -0.468 RESID 85 (G): ----- ----- ----- -0.281 ----- ----- RESID 86 (D): -2.578 -0.072 ----- 0.200 0.135 0.498 RESID 87 (W): 0.355 0.141 ----- -2.484 -3.273 -0.101 RESID 88 (L): -0.180 0.366 ----- -0.100 1.317 -0.600 RESID 89 (A): -2.358 0.525 ----- 0.003 1.196 0.697 RESID 90 (I): -3.599 0.076 ----- -0.019 1.637 -0.111 RESID 91 (P): ----- -0.097 ----- 1.104 0.762 ----- RESID 92 (Y): 2.921 -0.249 ----- 0.616 2.232 -0.213 RESID 93 (R): 3.999 -0.878 ----- 1.410 -1.860 1.394 RESID 94 (S): -3.188 -0.280 ----- 2.629 4.764 -0.859 RESID 95 (G): ----- ----- ----- 0.012 ----- ----- RESID 96 (P): ----- 0.258 ----- 0.493 0.530 ----- RESID 97 (A): -1.469 -0.503 ----- 0.217 -0.951 -1.764 RESID 98 (S): 0.028 -0.138 ----- -0.323 -0.650 -0.553 RESID 99 (N): 0.355 -0.200 ----- -0.389 -0.660 0.299 RESID 100 (V): -0.087 -0.288 ----- -0.524 -0.248 0.809 RESID 101 (T): 0.514 0.011 ----- 0.276 0.575 -0.339 RESID 102 (A): -1.306 -0.023 ----- -0.196 -0.062 -0.806 RESID 103 (K): 1.451 -0.314 ----- 0.533 -0.329 -0.026 RESID 104 (Y): -4.889 0.176 ----- -0.791 -0.104 -0.561 RESID 105 (G): 1.370 ----- ----- 1.543 ----- 0.132 RESID 106 (I): -3.667 -0.316 ----- -2.714 -1.884 -0.777 RESID 107 (T): ----- -0.065 ----- -1.429 0.347 ----- RESID 108 (G): 0.267 ----- ----- 0.725 ----- -0.308 RESID 109 (I): -6.671 0.214 ----- 0.155 3.755 0.144 RESID 110 (P): ----- 0.336 ----- -1.038 3.549 ----- RESID 111 (A): -3.110 -0.047 ----- 0.102 0.332 0.302 RESID 112 (L): 2.627 0.783 ----- 0.074 -0.255 0.912 RESID 113 (V): 3.619 0.215 ----- -0.070 0.666 0.164 RESID 114 (I): -0.828 0.060 ----- -0.621 -2.598 0.262 RESID 115 (V): 0.022 0.324 ----- 0.104 0.061 0.344 RESID 116 (K): -1.397 0.381 ----- -0.067 1.054 0.517 RESID 117 (K): -2.338 -0.214 ----- 0.849 -0.299 -1.085 RESID 118 (D): -2.098 -0.165 ----- -0.676 -1.067 -0.949 RESID 119 (G): 1.129 ----- ----- -0.425 ----- 0.636 RESID 120 (T): 3.391 -0.305 ----- 2.355 0.957 0.467 RESID 121 (L): -0.187 0.148 ----- 0.399 0.671 0.063 RESID 122 (I): 2.443 -0.251 ----- 2.012 -1.467 0.879 RESID 123 (S): -6.419 -0.052 ----- -0.126 -0.470 0.286 RESID 124 (M): 3.696 0.359 ----- -0.941 -1.085 0.721 RESID 125 (N): -0.221 0.609 ----- -1.950 0.900 0.137 RESID 126 (G): -0.785 ----- ----- 3.211 ----- -1.129 RESID 127 (R): -1.171 -0.298 ----- -0.223 0.867 0.453 RESID 128 (G): -0.930 ----- ----- 0.085 ----- -1.202 RESID 129 (E): 1.053 -0.042 ----- 0.491 -0.087 0.311 RESID 130 (V): -0.404 0.268 ----- 0.543 0.698 0.043 RESID 131 (Q): 0.162 0.009 ----- 1.359 0.608 0.068 RESID 132 (S): -4.651 0.094 ----- -0.606 0.228 -0.317 RESID 133 (L): -0.435 0.139 ----- -0.710 1.674 0.577 RESID 134 (G): 5.768 ----- ----- -0.219 ----- 0.315 RESID 135 (P): ----- -0.111 ----- 0.538 0.468 ----- RESID 136 (R): -1.220 -0.325 ----- 0.178 -0.420 -0.460 RESID 137 (A): -1.113 -0.728 ----- 0.183 -0.296 0.162 RESID 138 (F): -5.651 -0.556 ----- 0.241 1.194 -1.026 RESID 139 (Q): -2.920 -0.050 ----- -0.594 -0.965 -0.651 RESID 140 (N): -1.452 -0.170 ----- -0.524 -1.266 -1.247 RESID 141 (W): 1.566 -0.187 ----- -2.341 -0.503 -0.983 RESID 142 (A): 0.544 -0.413 ----- 2.111 -0.723 0.635 DATA CS_STAT_INFO N RMS: 3.785 ppm Count: 123 Average Difference: -0.070 +/- 3.800 ppm DATA CS_STAT_INFO HA RMS: 0.528 ppm Count: 147 Average Difference: -0.026 +/- 0.530 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 134 Average Difference: 0.033 +/- 1.556 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 122 Average Difference: -0.232 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 123 Average Difference: 0.016 +/- 0.682 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.800 -0.177 RESID 3 (F): CA 57.933 57.933 57.258 0.675 RESID 3 (F): CB 38.383 38.383 41.789 -3.406 RESID 4 (I): N 112.467 112.467 118.090 -5.623 RESID 4 (I): HA 4.450 4.450 4.137 0.313 RESID 4 (I): CA 59.220 59.220 62.723 -3.503 RESID 4 (I): CB 38.837 38.837 38.208 0.630 RESID 4 (I): H 7.069 7.069 8.461 -1.392 RESID 5 (Q): N 120.035 120.035 121.825 -1.790 RESID 5 (Q): HA 4.022 4.022 4.021 0.001 RESID 5 (Q): CA 57.379 57.379 57.446 -0.066 RESID 5 (Q): CB 28.378 28.378 28.882 -0.504 RESID 5 (Q): H 7.269 7.269 8.429 -1.160 RESID 6 (G): N 111.913 111.913 109.971 1.942 RESID 6 (G): CA 46.222 46.222 44.732 1.490 RESID 6 (G): H 8.616 8.616 8.628 -0.012 RESID 7 (I): N 114.203 114.203 116.090 -1.887 RESID 7 (I): HA 4.692 4.692 4.640 0.052 RESID 7 (I): CA 60.192 60.192 59.201 0.991 RESID 7 (I): CB 39.846 39.846 39.888 -0.042 RESID 7 (I): H 7.209 7.209 7.458 -0.249 RESID 8 (K): N 120.089 120.089 120.666 -0.577 RESID 8 (K): HA 4.835 4.835 4.897 -0.062 RESID 8 (K): CA 55.430 55.430 54.585 0.845 RESID 8 (K): CB 33.160 33.160 33.341 -0.181 RESID 8 (K): H 8.000 8.000 8.328 -0.328 RESID 9 (L): N 120.612 120.612 123.812 -3.200 RESID 9 (L): HA 4.935 4.935 4.565 0.370 RESID 9 (L): CA 52.867 52.867 53.598 -0.731 RESID 9 (L): CB 44.827 44.827 45.484 -0.657 RESID 9 (L): H 8.624 8.624 8.888 -0.264 RESID 10 (V): N 113.845 113.845 120.548 -6.703 RESID 10 (V): HA 5.527 5.527 4.782 0.745 RESID 10 (V): CA 59.176 59.176 60.505 -1.329 RESID 10 (V): CB 36.182 36.182 33.657 2.525 RESID 10 (V): H 9.139 9.139 8.059 1.080 RESID 11 (K): N 119.776 119.776 126.302 -6.526 RESID 11 (K): HA 4.836 4.836 4.526 0.310 RESID 11 (K): CA 54.883 54.883 55.666 -0.783 RESID 11 (K): CB 34.935 34.935 32.953 1.982 RESID 11 (K): H 7.814 7.814 8.626 -0.812 RESID 12 (K): N 118.274 118.274 122.096 -3.822 RESID 12 (K): HA 4.404 4.404 3.762 0.642 RESID 12 (K): CA 58.682 58.682 59.449 -0.767 RESID 12 (K): CB 32.850 32.850 32.099 0.751 RESID 12 (K): H 9.552 9.552 8.862 0.690 RESID 13 (N): N 114.092 114.092 116.603 -2.511 RESID 13 (N): HA 4.487 4.487 4.464 0.023 RESID 13 (N): CA 51.666 51.666 53.084 -1.418 RESID 13 (N): CB 37.336 37.336 37.641 -0.305 RESID 13 (N): H 7.205 7.205 8.023 -0.818 RESID 14 (R): N 111.154 111.154 114.438 -3.284 RESID 14 (R): HA 3.413 3.413 3.384 0.029 RESID 14 (R): CA 58.275 58.275 57.094 1.181 RESID 14 (R): CB 26.937 26.937 28.010 -1.073 RESID 14 (R): H 8.282 8.282 7.804 0.478 RESID 15 (C): N 118.810 118.810 117.128 1.682 RESID 15 (C): HA 4.274 4.274 4.443 -0.169 RESID 15 (C): CA 60.224 60.224 57.842 2.382 RESID 15 (C): CB 27.713 27.713 30.454 -2.741 RESID 15 (C): H 7.474 7.474 7.491 -0.017 RESID 16 (E): N 122.509 122.509 121.434 1.075 RESID 16 (E): HA 5.253 5.253 5.380 -0.127 RESID 16 (E): CA 54.994 54.994 55.299 -0.305 RESID 16 (E): CB 32.624 32.624 32.233 0.392 RESID 16 (E): H 8.453 8.453 8.388 0.065 RESID 17 (V): N 117.902 117.902 118.662 -0.760 RESID 17 (V): HA 4.522 4.522 4.492 0.030 RESID 17 (V): CA 59.238 59.238 59.375 -0.137 RESID 17 (V): CB 35.254 35.254 36.071 -0.817 RESID 17 (V): H 9.125 9.125 9.052 0.073 RESID 18 (N): N 123.419 123.419 120.344 3.075 RESID 18 (N): HA 4.719 4.719 4.985 -0.266 RESID 18 (N): CA 53.869 53.869 52.347 1.522 RESID 18 (N): CB 39.195 39.195 37.759 1.436 RESID 18 (N): H 8.961 8.961 8.631 0.330 RESID 19 (A): N 129.850 129.850 128.719 1.131 RESID 19 (A): HA 3.718 3.718 3.887 -0.169 RESID 19 (A): CA 56.346 56.346 55.045 1.301 RESID 19 (A): CB 19.577 19.577 18.527 1.050 RESID 19 (A): H 9.176 9.176 8.711 0.465 RESID 20 (N): N 113.712 113.712 116.553 -2.841 RESID 20 (N): HA 4.152 4.152 4.442 -0.290 RESID 20 (N): CA 55.907 55.907 55.970 -0.063 RESID 20 (N): CB 37.001 37.001 38.514 -1.512 RESID 20 (N): H 8.731 8.731 8.386 0.345 RESID 21 (E): N 117.952 117.952 118.108 -0.156 RESID 21 (E): HA 4.128 4.128 4.402 -0.274 RESID 21 (E): CA 58.099 58.099 57.995 0.104 RESID 21 (E): CB 30.190 30.190 30.086 0.104 RESID 21 (E): H 7.289 7.289 8.179 -0.890 RESID 22 (A): N 120.956 120.956 123.798 -2.842 RESID 22 (A): HA 4.111 4.111 4.211 -0.100 RESID 22 (A): CA 54.368 54.368 54.709 -0.341 RESID 22 (A): CB 19.106 19.106 18.515 0.591 RESID 22 (A): H 8.337 8.337 8.305 0.032 RESID 23 (L): N 112.581 112.581 116.744 -4.163 RESID 23 (L): HA 4.309 4.309 4.336 -0.027 RESID 23 (L): CA 53.335 53.335 55.351 -2.016 RESID 23 (L): CB 41.111 41.111 41.796 -0.685 RESID 23 (L): H 7.716 7.716 7.791 -0.075 RESID 24 (K): N 122.640 122.640 119.043 3.597 RESID 24 (K): HA 3.920 3.920 3.853 0.067 RESID 24 (K): H 7.044 7.044 7.970 -0.926 RESID 25 (D): HA 4.160 4.160 4.169 -0.009 RESID 25 (D): CA 52.643 52.643 54.484 -1.841 RESID 27 (D): HA 4.881 4.881 4.668 0.213 RESID 27 (D): CA 55.908 55.908 54.450 1.458 RESID 27 (D): CB 44.256 44.256 41.583 2.673 RESID 28 (I): N 120.259 120.259 118.200 2.059 RESID 28 (I): HA 4.573 4.573 4.479 0.094 RESID 28 (I): CA 59.769 59.769 60.513 -0.744 RESID 28 (I): CB 41.055 41.055 42.359 -1.304 RESID 28 (I): H 7.934 7.934 7.373 0.561 RESID 29 (I): N 127.457 127.457 122.154 5.303 RESID 29 (I): HA 4.659 4.659 4.974 -0.315 RESID 29 (I): CA 57.773 57.773 59.032 -1.259 RESID 29 (I): CB 40.713 40.713 43.000 -2.287 RESID 29 (I): H 9.065 9.065 9.047 0.018 RESID 30 (G): N 111.140 111.140 108.651 2.489 RESID 30 (G): CA 44.064 44.064 43.609 0.455 RESID 30 (G): H 8.562 8.562 8.541 0.021 RESID 31 (F): N 125.329 125.329 120.715 4.614 RESID 31 (F): HA 5.069 5.069 4.562 0.507 RESID 31 (F): CA 57.068 57.068 56.744 0.324 RESID 31 (F): CB 41.092 41.092 42.571 -1.479 RESID 31 (F): H 9.470 9.470 8.935 0.535 RESID 32 (Y): N 125.400 125.400 125.061 0.339 RESID 32 (Y): HA 5.613 5.613 4.428 1.185 RESID 32 (Y): CA 52.968 52.968 56.906 -3.938 RESID 32 (Y): H 8.741 8.741 8.263 0.478 RESID 33 (F): N 129.909 129.909 127.018 2.891 RESID 33 (F): HA 5.192 5.192 4.858 0.334 RESID 33 (F): CA 56.531 56.531 56.328 0.203 RESID 33 (F): CB 39.000 39.000 39.564 -0.564 RESID 33 (F): H 9.387 9.387 7.955 1.432 RESID 34 (S): N 113.113 113.113 118.219 -5.106 RESID 34 (S): HA 4.879 4.879 4.523 0.356 RESID 34 (S): CB 65.434 65.434 62.090 3.344 RESID 34 (S): H 7.580 7.580 9.084 -1.504 RESID 35 (A): N 123.128 123.128 126.775 -3.647 RESID 35 (A): HA 4.738 4.738 4.152 0.586 RESID 35 (A): CA 52.077 52.077 55.271 -3.194 RESID 35 (A): CB 23.102 23.102 18.703 4.399 RESID 35 (A): H 7.802 7.802 8.700 -0.898 RESID 36 (H): N 122.771 122.771 112.099 10.672 RESID 36 (H): HA 2.823 2.823 4.328 -1.505 RESID 36 (H): CA 57.855 57.855 58.723 -0.868 RESID 36 (H): CB 31.728 31.728 28.700 3.028 RESID 36 (H): H 10.288 10.288 8.565 1.723 RESID 37 (W): N 108.536 108.536 117.497 -8.961 RESID 37 (W): HA 4.223 4.223 4.586 -0.363 RESID 37 (W): CA 54.864 54.864 58.506 -3.642 RESID 37 (W): CB 29.149 29.149 28.846 0.303 RESID 37 (W): H 6.593 6.593 7.913 -1.320 RESID 38 (C): N 125.838 125.838 118.013 7.825 RESID 38 (C): HA 4.629 4.629 2.936 1.693 RESID 38 (C): CA 56.001 56.001 59.346 -3.345 RESID 38 (C): CB 27.529 27.529 25.609 1.920 RESID 38 (C): H 6.215 6.215 7.235 -1.020 RESID 42 (R): HA 4.105 4.105 4.468 -0.363 RESID 42 (R): CA 59.824 59.824 57.800 2.024 RESID 42 (R): CB 29.910 29.910 30.657 -0.747 RESID 43 (G): N 128.650 128.650 110.456 18.194 RESID 43 (G): CA 45.937 45.937 44.822 1.115 RESID 43 (G): H 7.890 7.890 8.723 -0.833 RESID 44 (F): N 120.767 120.767 121.655 -0.888 RESID 44 (F): HA 4.730 4.730 4.689 0.041 RESID 44 (F): CA 59.866 59.866 60.348 -0.482 RESID 44 (F): CB 40.427 40.427 40.493 -0.066 RESID 44 (F): H 7.815 7.815 8.070 -0.255 RESID 45 (T): N 115.897 115.897 117.518 -1.621 RESID 45 (T): HA 3.609 3.609 4.215 -0.606 RESID 45 (T): CA 69.120 69.120 68.773 0.347 RESID 45 (T): CB 67.356 67.356 66.958 0.398 RESID 45 (T): H 8.500 8.500 8.606 -0.106 RESID 46 (P): HA 4.362 4.362 4.230 0.132 RESID 46 (P): CA 66.061 66.061 65.370 0.691 RESID 46 (P): CB 31.392 31.392 30.811 0.581 RESID 47 (I): N 117.027 117.027 117.089 -0.062 RESID 47 (I): HA 3.791 3.791 3.818 -0.027 RESID 47 (I): CA 63.751 63.751 64.480 -0.729 RESID 47 (I): CB 37.475 37.475 37.631 -0.156 RESID 47 (I): H 6.655 6.655 7.889 -1.234 RESID 48 (L): N 122.971 122.971 121.991 0.980 RESID 48 (L): HA 3.786 3.786 4.182 -0.396 RESID 48 (L): CA 56.969 56.969 57.960 -0.991 RESID 48 (L): CB 41.199 41.199 41.011 0.188 RESID 48 (L): H 7.243 7.243 7.927 -0.684 RESID 49 (A): N 121.915 121.915 121.327 0.588 RESID 49 (A): HA 4.202 4.202 4.066 0.136 RESID 49 (A): CA 55.975 55.975 54.899 1.076 RESID 49 (A): CB 17.774 17.774 18.203 -0.429 RESID 49 (A): H 9.042 9.042 8.226 0.816 RESID 50 (D): N 120.079 120.079 117.953 2.126 RESID 50 (D): HA 4.427 4.427 4.576 -0.149 RESID 50 (D): CA 57.459 57.459 57.087 0.371 RESID 50 (D): CB 40.472 40.472 41.016 -0.544 RESID 50 (D): H 8.019 8.019 7.482 0.537 RESID 51 (M): N 120.355 120.355 120.258 0.097 RESID 51 (M): HA 3.972 3.972 4.260 -0.288 RESID 51 (M): CA 59.159 59.159 58.069 1.090 RESID 51 (M): CB 31.618 31.618 32.617 -0.999 RESID 51 (M): H 7.631 7.631 7.822 -0.191 RESID 52 (Y): N 120.407 120.407 118.479 1.928 RESID 52 (Y): HA 4.044 4.044 4.581 -0.537 RESID 52 (Y): CA 62.364 62.364 59.792 2.572 RESID 52 (Y): CB 40.451 40.451 37.068 3.383 RESID 52 (Y): H 9.021 9.021 9.142 -0.121 RESID 53 (S): N 112.817 112.817 116.495 -3.678 RESID 53 (S): HA 4.027 4.027 3.473 0.554 RESID 53 (S): CA 61.640 61.640 61.942 -0.302 RESID 53 (S): CB 62.744 62.744 62.631 0.113 RESID 53 (S): H 8.386 8.386 7.987 0.399 RESID 54 (E): N 120.417 120.417 122.671 -2.254 RESID 54 (E): HA 4.016 4.016 4.001 0.015 RESID 54 (E): CA 59.511 59.511 59.104 0.407 RESID 54 (E): CB 29.338 29.338 29.528 -0.190 RESID 54 (E): H 7.375 7.375 7.718 -0.343 RESID 55 (L): N 119.441 119.441 120.515 -1.074 RESID 55 (L): HA 3.927 3.927 3.916 0.011 RESID 55 (L): CA 57.682 57.682 57.690 -0.008 RESID 55 (L): CB 40.928 40.928 42.110 -1.182 RESID 55 (L): H 7.829 7.829 8.180 -0.351 RESID 56 (V): N 120.577 120.577 120.296 0.281 RESID 56 (V): HA 3.772 3.772 3.514 0.258 RESID 56 (V): CA 66.239 66.239 67.605 -1.366 RESID 56 (V): CB 31.202 31.202 31.328 -0.126 RESID 56 (V): H 8.645 8.645 8.324 0.321 RESID 57 (D): N 123.460 123.460 120.652 2.808 RESID 57 (D): HA 4.442 4.442 4.272 0.170 RESID 57 (D): CA 57.111 57.111 57.083 0.028 RESID 57 (D): CB 40.082 40.082 40.581 -0.499 RESID 57 (D): H 7.917 7.917 7.756 0.161 RESID 58 (D): N 118.978 118.978 117.875 1.103 RESID 58 (D): HA 4.840 4.840 4.720 0.120 RESID 58 (D): CA 53.803 53.803 53.776 0.027 RESID 58 (D): CB 41.372 41.372 40.895 0.477 RESID 58 (D): H 7.359 7.359 7.515 -0.156 RESID 59 (S): N 111.821 111.821 112.221 -0.400 RESID 59 (S): HA 4.004 4.004 4.052 -0.048 RESID 59 (S): CA 58.617 58.617 59.260 -0.643 RESID 59 (S): CB 61.189 61.189 62.055 -0.866 RESID 59 (S): H 8.040 8.040 8.477 -0.437 RESID 60 (A): N 123.200 123.200 123.768 -0.568 RESID 60 (A): HA 4.349 4.349 4.218 0.131 RESID 60 (A): CA 50.440 50.440 52.493 -2.053 RESID 60 (A): CB 18.541 18.541 18.874 -0.333 RESID 60 (A): H 8.109 8.109 8.563 -0.454 RESID 61 (P): HA 4.978 4.978 4.517 0.461 RESID 61 (P): CA 62.309 62.309 63.786 -1.477 RESID 61 (P): CB 28.792 28.792 29.911 -1.119 RESID 62 (F): N 126.510 126.510 113.855 12.655 RESID 62 (F): HA 6.034 6.034 4.970 1.064 RESID 62 (F): CA 54.489 54.489 55.641 -1.152 RESID 62 (F): CB 44.450 44.450 41.306 3.144 RESID 62 (F): H 8.521 8.521 8.340 0.181 RESID 63 (E): N 126.522 126.522 120.307 6.215 RESID 63 (E): HA 5.024 5.024 2.115 2.909 RESID 63 (E): CA 52.972 52.972 52.568 0.404 RESID 63 (E): CB 34.988 34.988 33.194 1.794 RESID 63 (E): H 7.775 7.775 8.324 -0.549 RESID 64 (I): N 126.357 126.357 121.796 4.561 RESID 64 (I): HA 4.443 4.443 3.901 0.542 RESID 64 (I): CA 57.264 57.264 59.441 -2.177 RESID 64 (I): CB 38.963 38.963 40.478 -1.515 RESID 64 (I): H 9.279 9.279 7.719 1.560 RESID 65 (I): N 123.874 123.874 123.966 -0.092 RESID 65 (I): HA 4.080 4.080 4.216 -0.136 RESID 65 (I): CA 59.624 59.624 59.572 0.052 RESID 65 (I): CB 39.313 39.313 39.167 0.146 RESID 65 (I): H 8.447 8.447 8.312 0.135 RESID 66 (F): N 130.454 130.454 128.096 2.358 RESID 66 (F): HA 5.398 5.398 4.781 0.617 RESID 66 (F): CA 54.513 54.513 57.330 -2.817 RESID 66 (F): CB 40.034 40.034 39.431 0.603 RESID 66 (F): H 9.942 9.942 8.561 1.381 RESID 67 (V): N 130.593 130.593 123.293 7.300 RESID 67 (V): HA 3.930 3.930 4.832 -0.902 RESID 67 (V): CA 60.704 60.704 59.520 1.184 RESID 67 (V): CB 31.645 31.645 34.611 -2.966 RESID 67 (V): H 9.013 9.013 7.903 1.110 RESID 68 (S): N 121.628 121.628 112.379 9.249 RESID 68 (S): HA 4.388 4.388 4.364 0.024 RESID 68 (S): CA 58.545 58.545 59.025 -0.480 RESID 68 (S): CB 65.099 65.099 64.433 0.666 RESID 68 (S): H 8.722 8.722 8.534 0.188 RESID 69 (S): N 123.847 123.847 116.938 6.909 RESID 69 (S): HA 5.054 5.054 4.278 0.776 RESID 69 (S): CA 58.019 58.019 59.527 -1.508 RESID 69 (S): CB 62.658 62.658 63.041 -0.383 RESID 69 (S): H 8.317 8.317 8.631 -0.314 RESID 70 (D): N 121.367 121.367 122.790 -1.423 RESID 70 (D): HA 4.862 4.862 4.975 -0.113 RESID 70 (D): CA 57.500 57.500 52.490 5.010 RESID 70 (D): CB 43.024 43.024 40.744 2.280 RESID 70 (D): H 9.394 9.394 8.755 0.639 RESID 71 (R): N 119.732 119.732 119.961 -0.229 RESID 71 (R): HA 4.189 4.189 2.508 1.681 RESID 71 (R): CA 57.946 57.946 57.460 0.486 RESID 71 (R): CB 30.408 30.408 29.471 0.937 RESID 71 (R): H 9.984 9.984 7.670 2.314 RESID 72 (S): N 109.111 109.111 111.584 -2.473 RESID 72 (S): HA 4.341 4.341 4.214 0.127 RESID 72 (S): CA 57.149 57.149 57.030 0.119 RESID 72 (S): CB 65.998 65.998 62.295 3.703 RESID 72 (S): H 7.284 7.284 7.363 -0.079 RESID 73 (E): N 124.185 124.185 124.770 -0.585 RESID 73 (E): HA 2.976 2.976 3.504 -0.528 RESID 73 (E): CA 59.207 59.207 59.755 -0.548 RESID 73 (E): CB 30.047 30.047 29.623 0.424 RESID 73 (E): H 8.626 8.626 8.446 0.180 RESID 74 (D): N 117.913 117.913 117.894 0.019 RESID 74 (D): HA 4.458 4.458 4.065 0.393 RESID 74 (D): CA 57.830 57.830 57.492 0.338 RESID 74 (D): CB 40.244 40.244 39.671 0.573 RESID 74 (D): H 8.207 8.207 8.205 0.002 RESID 75 (D): N 120.112 120.112 119.623 0.489 RESID 75 (D): HA 4.262 4.262 4.280 -0.018 RESID 75 (D): CA 57.515 57.515 56.361 1.154 RESID 75 (D): CB 41.136 41.136 39.208 1.929 RESID 75 (D): H 7.859 7.859 8.130 -0.271 RESID 76 (M): N 121.229 121.229 119.268 1.961 RESID 76 (M): HA 4.355 4.355 3.571 0.784 RESID 76 (M): CA 59.524 59.524 59.275 0.249 RESID 76 (M): CB 31.829 31.829 32.495 -0.666 RESID 76 (M): H 7.635 7.635 7.154 0.481 RESID 77 (F): N 116.424 116.424 116.438 -0.014 RESID 77 (F): HA 4.254 4.254 4.214 0.040 RESID 77 (F): CA 63.403 63.403 58.773 4.630 RESID 77 (F): CB 38.677 38.677 37.042 1.635 RESID 77 (F): H 7.809 7.809 6.973 0.837 RESID 78 (Q): N 121.132 121.132 120.186 0.946 RESID 78 (Q): HA 4.001 4.001 4.157 -0.156 RESID 78 (Q): CA 59.255 59.255 58.731 0.524 RESID 78 (Q): CB 27.991 27.991 28.153 -0.162 RESID 78 (Q): H 8.378 8.378 8.464 -0.086 RESID 79 (Y): N 120.392 120.392 119.930 0.462 RESID 79 (Y): HA 4.251 4.251 4.411 -0.160 RESID 79 (Y): CA 56.748 56.748 61.585 -4.837 RESID 79 (Y): CB 37.493 37.493 38.184 -0.691 RESID 79 (Y): H 8.211 8.211 8.436 -0.225 RESID 80 (M): N 116.007 116.007 117.960 -1.953 RESID 80 (M): HA 3.102 3.102 4.849 -1.747 RESID 80 (M): CA 59.245 59.245 58.179 1.066 RESID 80 (M): CB 34.241 34.241 33.283 0.958 RESID 80 (M): H 7.858 7.858 8.286 -0.427 RESID 81 (M): N 115.868 115.868 115.264 0.604 RESID 81 (M): HA 4.026 4.026 4.222 -0.196 RESID 81 (M): CA 57.124 57.124 58.031 -0.907 RESID 81 (M): CB 31.568 31.568 33.069 -1.501 RESID 81 (M): H 8.344 8.344 8.002 0.342 RESID 82 (E): N 119.568 119.568 118.252 1.316 RESID 82 (E): HA 4.081 4.081 4.117 -0.036 RESID 82 (E): CA 59.506 59.506 58.590 0.916 RESID 82 (E): CB 31.068 31.068 30.058 1.010 RESID 82 (E): H 8.174 8.174 8.391 -0.217 RESID 83 (S): N 106.148 106.148 111.469 -5.321 RESID 83 (S): HA 4.723 4.723 4.601 0.122 RESID 83 (S): CA 58.177 58.177 58.876 -0.699 RESID 83 (S): CB 66.549 66.549 64.400 2.149 RESID 83 (S): H 7.883 7.883 7.528 0.355 RESID 84 (H): N 119.993 119.993 122.809 -2.816 RESID 84 (H): HA 3.766 3.766 4.237 -0.471 RESID 84 (H): CA 57.834 57.834 56.069 1.765 RESID 84 (H): CB 30.971 30.971 31.099 -0.128 RESID 84 (H): H 7.732 7.732 7.704 0.028 RESID 85 (G): CA 44.663 44.663 45.008 -0.345 RESID 86 (D): N 121.042 121.042 122.900 -1.858 RESID 86 (D): HA 4.701 4.701 4.820 -0.119 RESID 86 (D): CA 53.352 53.352 53.106 0.246 RESID 86 (D): CB 38.923 38.923 39.170 -0.247 RESID 86 (D): H 8.616 8.616 8.134 0.482 RESID 87 (W): N 118.463 118.463 117.843 0.620 RESID 87 (W): HA 5.075 5.075 4.738 0.337 RESID 87 (W): CA 54.955 54.955 57.708 -2.753 RESID 87 (W): CB 27.092 27.092 30.318 -3.226 RESID 87 (W): H 7.293 7.293 7.505 -0.212 RESID 88 (L): N 117.483 117.483 117.646 -0.163 RESID 88 (L): HA 5.205 5.205 4.765 0.440 RESID 88 (L): CA 53.637 53.637 54.062 -0.424 RESID 88 (L): CB 46.927 46.927 46.030 0.897 RESID 88 (L): H 7.857 7.857 8.586 -0.729 RESID 89 (A): N 119.521 119.521 121.136 -1.615 RESID 89 (A): HA 5.492 5.492 4.986 0.506 RESID 89 (A): CA 51.070 51.070 50.907 0.163 RESID 89 (A): CB 23.184 23.184 21.713 1.471 RESID 89 (A): H 9.062 9.062 8.055 1.007 RESID 90 (I): N 121.459 121.459 124.414 -2.955 RESID 90 (I): HA 4.367 4.367 4.157 0.210 RESID 90 (I): CA 59.316 59.316 59.654 -0.337 RESID 90 (I): CB 39.208 39.208 37.270 1.938 RESID 90 (I): H 7.955 7.955 8.739 -0.784 RESID 91 (P): HA 4.192 4.192 4.353 -0.161 RESID 91 (P): CA 64.387 64.387 63.042 1.345 RESID 91 (P): CB 31.901 31.901 31.645 0.256 RESID 92 (Y): N 125.534 125.534 119.095 6.439 RESID 92 (Y): HA 3.849 3.849 4.123 -0.274 RESID 92 (Y): CA 60.635 60.635 60.015 0.620 RESID 92 (Y): CB 39.190 39.190 37.409 1.781 RESID 92 (Y): H 8.882 8.882 8.256 0.626 RESID 93 (R): N 122.924 122.924 117.177 5.747 RESID 93 (R): HA 3.427 3.427 4.326 -0.899 RESID 93 (R): CA 57.434 57.434 55.286 2.148 RESID 93 (R): CB 27.798 27.798 28.844 -1.046 RESID 93 (R): H 8.907 8.907 7.454 1.453 RESID 94 (S): N 112.618 112.618 116.944 -4.326 RESID 94 (S): HA 4.427 4.427 4.675 -0.248 RESID 94 (S): CA 57.839 57.839 56.449 1.390 RESID 94 (S): CB 65.984 65.984 61.946 4.038 RESID 94 (S): H 7.564 7.564 8.520 -0.956 RESID 95 (G): CA 48.202 48.202 48.282 -0.080 RESID 96 (P): HA 4.331 4.331 4.105 0.226 RESID 96 (P): CA 65.763 65.763 64.920 0.843 RESID 96 (P): CB 31.787 31.787 31.171 0.616 RESID 97 (A): N 118.058 118.058 118.142 -0.084 RESID 97 (A): HA 3.840 3.840 4.416 -0.576 RESID 97 (A): CA 55.311 55.311 54.200 1.111 RESID 97 (A): CB 17.730 17.730 19.246 -1.516 RESID 97 (A): H 7.086 7.086 8.598 -1.512 RESID 98 (S): N 116.381 116.381 115.951 0.430 RESID 98 (S): HA 4.070 4.070 4.109 -0.039 RESID 98 (S): CA 61.361 61.361 61.887 -0.526 RESID 98 (S): CB 62.183 62.183 63.184 -1.001 RESID 98 (S): H 7.828 7.828 8.297 -0.469 RESID 99 (N): N 121.093 121.093 120.616 0.477 RESID 99 (N): HA 4.197 4.197 4.334 -0.137 RESID 99 (N): CA 55.886 55.886 55.855 0.031 RESID 99 (N): CB 37.363 37.363 38.318 -0.955 RESID 99 (N): H 8.356 8.356 7.943 0.413 RESID 100 (V): N 119.270 119.270 119.204 0.066 RESID 100 (V): HA 3.333 3.333 3.669 -0.336 RESID 100 (V): CA 66.160 66.160 66.928 -0.768 RESID 100 (V): CB 31.516 31.516 31.720 -0.204 RESID 100 (V): H 8.296 8.296 7.629 0.667 RESID 101 (T): N 116.662 116.662 116.685 -0.023 RESID 101 (T): HA 3.724 3.724 3.810 -0.086 RESID 101 (T): CA 67.133 67.133 66.978 0.156 RESID 101 (T): CB 68.846 68.846 68.110 0.736 RESID 101 (T): H 7.319 7.319 7.885 -0.566 RESID 102 (A): N 120.931 120.931 122.394 -1.463 RESID 102 (A): HA 4.024 4.024 4.161 -0.137 RESID 102 (A): CA 54.125 54.125 54.255 -0.131 RESID 102 (A): CB 18.201 18.201 18.274 -0.073 RESID 102 (A): H 7.539 7.539 8.328 -0.789 RESID 103 (K): N 119.846 119.846 118.859 0.987 RESID 103 (K): HA 3.687 3.687 3.997 -0.310 RESID 103 (K): CA 58.707 58.707 58.406 0.301 RESID 103 (K): CB 32.022 32.022 32.449 -0.427 RESID 103 (K): H 7.896 7.896 7.807 0.089 RESID 104 (Y): N 112.332 112.332 117.188 -4.856 RESID 104 (Y): HA 4.578 4.578 4.340 0.238 RESID 104 (Y): CA 57.934 57.934 59.187 -1.253 RESID 104 (Y): CB 38.245 38.245 38.897 -0.652 RESID 104 (Y): H 6.948 6.948 7.567 -0.619 RESID 105 (G): N 108.921 108.921 107.757 1.164 RESID 105 (G): CA 47.053 47.053 45.324 1.729 RESID 105 (G): H 7.505 7.505 7.453 0.052 RESID 106 (I): N 117.119 117.119 122.146 -5.027 RESID 106 (I): HA 3.729 3.729 3.869 -0.140 RESID 106 (I): CA 59.402 59.402 63.548 -4.146 RESID 106 (I): CB 35.437 35.437 37.261 -1.824 RESID 106 (I): H 7.119 7.119 7.963 -0.844 RESID 107 (T): HA 4.285 4.285 4.199 0.086 RESID 107 (T): CA 60.991 60.991 62.515 -1.524 RESID 107 (T): CB 69.799 69.799 68.257 1.542 RESID 108 (G): N 110.872 110.872 108.792 2.080 RESID 108 (G): CA 44.987 44.987 44.350 0.637 RESID 108 (G): H 7.633 7.633 8.005 -0.372 RESID 109 (I): N 112.955 112.955 119.352 -6.397 RESID 109 (I): HA 4.391 4.391 4.251 0.140 RESID 109 (I): CA 58.377 58.377 57.856 0.521 RESID 109 (I): CB 39.976 39.976 36.167 3.808 RESID 109 (I): H 7.735 7.735 7.554 0.181 RESID 110 (P): HA 5.134 5.134 4.855 0.279 RESID 110 (P): CA 61.464 61.464 62.400 -0.936 RESID 110 (P): CB 36.267 36.267 32.675 3.592 RESID 111 (A): N 122.173 122.173 125.033 -2.860 RESID 111 (A): HA 4.641 4.641 4.518 0.123 RESID 111 (A): CA 51.798 51.798 51.723 0.075 RESID 111 (A): CB 22.743 22.743 22.190 0.553 RESID 111 (A): H 8.723 8.723 8.373 0.350 RESID 112 (L): N 126.013 126.013 123.003 3.010 RESID 112 (L): HA 5.749 5.749 4.953 0.796 RESID 112 (L): CA 53.943 53.943 53.675 0.268 RESID 112 (L): CB 44.871 44.871 44.830 0.041 RESID 112 (L): H 9.376 9.376 8.365 1.011 RESID 113 (V): N 129.217 129.217 126.200 3.017 RESID 113 (V): HA 4.415 4.415 4.068 0.347 RESID 113 (V): CA 61.503 61.503 61.781 -0.278 RESID 113 (V): CB 34.724 34.724 33.992 0.732 RESID 113 (V): H 9.041 9.041 8.663 0.378 RESID 114 (I): N 127.341 127.341 128.303 -0.962 RESID 114 (I): HA 4.587 4.587 4.425 0.162 RESID 114 (I): CA 57.496 57.496 58.201 -0.705 RESID 114 (I): CB 35.291 35.291 38.268 -2.977 RESID 114 (I): H 8.931 8.931 7.982 0.949 RESID 115 (V): N 123.619 123.619 121.494 2.125 RESID 115 (V): HA 4.977 4.977 4.799 0.178 RESID 115 (V): CA 59.128 59.128 58.919 0.209 RESID 115 (V): CB 36.184 36.184 35.423 0.761 RESID 115 (V): H 9.395 9.395 8.495 0.900 RESID 116 (K): N 120.342 120.342 123.409 -3.067 RESID 116 (K): HA 4.750 4.750 4.216 0.534 RESID 116 (K): CA 56.252 56.252 57.001 -0.749 RESID 116 (K): CB 34.246 34.246 33.121 1.125 RESID 116 (K): H 8.757 8.757 8.677 0.080 RESID 117 (K): N 120.924 120.924 120.353 0.571 RESID 117 (K): HA 3.767 3.767 3.969 -0.202 RESID 117 (K): CA 59.716 59.716 59.087 0.629 RESID 117 (K): CB 31.720 31.720 32.279 -0.559 RESID 117 (K): H 7.816 7.816 8.848 -1.032 RESID 118 (D): N 113.398 113.398 116.512 -3.114 RESID 118 (D): HA 4.321 4.321 4.411 -0.090 RESID 118 (D): CA 53.613 53.613 54.276 -0.663 RESID 118 (D): CB 39.919 39.919 40.875 -0.956 RESID 118 (D): H 7.467 7.467 8.349 -0.882 RESID 119 (G): N 109.597 109.597 108.780 0.817 RESID 119 (G): CA 44.876 44.876 45.157 -0.281 RESID 119 (G): H 8.727 8.727 7.565 1.162 RESID 120 (T): N 119.672 119.672 116.183 3.489 RESID 120 (T): HA 3.904 3.904 4.273 -0.369 RESID 120 (T): CA 64.691 64.691 62.469 2.222 RESID 120 (T): CB 68.816 68.816 68.379 0.437 RESID 120 (T): H 8.269 8.269 7.779 0.490 RESID 121 (L): N 129.303 129.303 128.492 0.811 RESID 121 (L): HA 4.136 4.136 4.090 0.046 RESID 121 (L): CA 56.730 56.730 56.032 0.697 RESID 121 (L): CB 42.736 42.736 41.963 0.773 RESID 121 (L): H 8.775 8.775 8.835 -0.060 RESID 122 (I): N 126.490 126.490 123.454 3.036 RESID 122 (I): HA 4.104 4.104 4.400 -0.296 RESID 122 (I): CA 62.904 62.904 61.546 1.358 RESID 122 (I): CB 38.394 38.394 40.906 -2.512 RESID 122 (I): H 8.996 8.996 7.916 1.080 RESID 123 (S): N 109.492 109.492 115.606 -6.114 RESID 123 (S): HA 4.682 4.682 4.707 -0.025 RESID 123 (S): CA 56.933 56.933 57.708 -0.775 RESID 123 (S): CB 65.242 65.242 65.444 -0.202 RESID 123 (S): H 7.883 7.883 7.599 0.284 RESID 124 (M): N 125.779 125.779 124.498 1.281 RESID 124 (M): HA 4.802 4.802 4.228 0.574 RESID 124 (M): CA 54.851 54.851 57.190 -2.339 RESID 124 (M): CB 31.795 31.795 32.348 -0.553 RESID 124 (M): H 9.306 9.306 8.615 0.691 RESID 125 (N): N 120.193 120.193 119.703 0.490 RESID 125 (N): HA 5.281 5.281 4.613 0.668 RESID 125 (N): CA 51.599 51.599 53.444 -1.845 RESID 125 (N): CB 38.458 38.458 37.525 0.933 RESID 125 (N): H 8.668 8.668 8.466 0.202 RESID 126 (G): N 107.012 107.012 108.064 -1.052 RESID 126 (G): CA 48.235 48.235 45.079 3.156 RESID 126 (G): H 7.797 7.797 8.899 -1.102 RESID 127 (R): N 120.831 120.831 121.256 -0.425 RESID 127 (R): HA 3.910 3.910 4.197 -0.287 RESID 127 (R): CA 59.246 59.246 59.311 -0.065 RESID 127 (R): CB 29.783 29.783 28.429 1.354 RESID 127 (R): H 8.532 8.532 7.900 0.632 RESID 128 (G): N 106.888 106.888 107.822 -0.934 RESID 128 (G): CA 46.893 46.893 47.027 -0.134 RESID 128 (G): H 7.772 7.772 9.021 -1.249 RESID 129 (E): N 122.097 122.097 121.289 0.808 RESID 129 (E): HA 4.050 4.050 4.044 0.006 RESID 129 (E): CA 59.847 59.847 59.490 0.357 RESID 129 (E): CB 29.415 29.415 29.160 0.255 RESID 129 (E): H 8.182 8.182 7.997 0.185 RESID 130 (V): N 119.726 119.726 120.914 -1.188 RESID 130 (V): HA 3.627 3.627 3.344 0.283 RESID 130 (V): CA 66.988 66.988 66.090 0.898 RESID 130 (V): CB 31.900 31.900 31.564 0.336 RESID 130 (V): H 8.694 8.694 8.637 0.057 RESID 131 (Q): N 118.808 118.808 118.620 0.188 RESID 131 (Q): HA 3.985 3.985 3.933 0.052 RESID 131 (Q): CA 59.851 59.851 58.420 1.431 RESID 131 (Q): CB 28.784 28.784 28.450 0.334 RESID 131 (Q): H 8.431 8.431 8.379 0.052 RESID 132 (S): N 109.979 109.979 114.995 -5.016 RESID 132 (S): HA 4.408 4.408 4.350 0.058 RESID 132 (S): CA 60.679 60.679 60.998 -0.319 RESID 132 (S): CB 64.038 64.038 63.905 0.133 RESID 132 (S): H 7.854 7.854 8.159 -0.305 RESID 133 (L): N 118.698 118.698 119.912 -1.214 RESID 133 (L): HA 4.487 4.487 4.451 0.036 RESID 133 (L): CA 54.887 54.887 54.805 0.082 RESID 133 (L): CB 44.817 44.817 42.642 2.175 RESID 133 (L): H 8.360 8.360 8.079 0.281 RESID 134 (G): N 112.911 112.911 107.989 4.922 RESID 134 (G): CA 44.954 44.954 45.960 -1.006 RESID 134 (G): H 8.593 8.593 8.189 0.404 RESID 135 (P): HA 4.082 4.082 4.109 -0.027 RESID 135 (P): CA 65.072 65.072 64.916 0.156 RESID 135 (P): CB 31.842 31.842 31.589 0.253 RESID 136 (R): N 117.221 117.221 116.449 0.772 RESID 136 (R): HA 3.993 3.993 4.082 -0.089 RESID 136 (R): CA 57.940 57.940 58.064 -0.124 RESID 136 (R): CB 28.873 28.873 29.262 -0.389 RESID 136 (R): H 7.372 7.372 7.810 -0.438 RESID 137 (A): N 122.743 122.743 123.609 -0.866 RESID 137 (A): HA 3.297 3.297 4.043 -0.746 RESID 137 (A): CA 54.266 54.266 54.224 0.042 RESID 137 (A): CB 17.601 17.601 17.889 -0.288 RESID 137 (A): H 7.977 7.977 8.539 -0.562 RESID 138 (F): N 113.225 113.225 119.021 -5.796 RESID 138 (F): HA 3.412 3.412 3.934 -0.522 RESID 138 (F): CA 60.876 60.876 60.772 0.104 RESID 138 (F): CB 39.989 39.989 38.835 1.154 RESID 138 (F): H 6.594 6.594 7.639 -1.045 RESID 139 (Q): N 114.760 114.760 117.939 -3.179 RESID 139 (Q): HA 3.663 3.663 3.814 -0.151 RESID 139 (Q): CA 58.134 58.134 58.787 -0.653 RESID 139 (Q): CB 27.627 27.627 28.621 -0.994 RESID 139 (Q): H 6.994 6.994 7.731 -0.737 RESID 140 (N): N 115.701 115.701 117.907 -2.206 RESID 140 (N): HA 4.297 4.297 4.523 -0.226 RESID 140 (N): CA 55.090 55.090 55.413 -0.323 RESID 140 (N): CB 37.213 37.213 38.101 -0.888 RESID 140 (N): H 6.664 6.664 8.286 -1.622 RESID 141 (W): N 121.066 121.066 118.141 2.925 RESID 141 (W): HA 4.417 4.417 4.525 -0.108 RESID 141 (W): CA 57.380 57.380 58.642 -1.262 RESID 141 (W): CB 28.675 28.675 29.268 -0.593 RESID 141 (W): H 7.326 7.326 8.164 -0.838 RESID 142 (A): N 117.032 117.032 116.302 0.730 RESID 142 (A): HA 3.925 3.925 4.365 -0.440 RESID 142 (A): CA 52.776 52.776 50.571 2.205 RESID 142 (A): CB 18.420 18.420 19.951 -1.530 RESID 142 (A): H 7.772 7.772 7.229 0.543 N HA C CA CB H RESID 4 (I): -5.623 0.313 ----- -3.503 0.630 -1.392 RESID 5 (Q): -1.790 0.001 ----- -0.066 -0.504 -1.160 RESID 6 (G): 1.942 ----- ----- 1.490 ----- -0.012 RESID 7 (I): -1.887 0.052 ----- 0.991 -0.042 -0.249 RESID 8 (K): -0.577 -0.062 ----- 0.845 -0.181 -0.328 RESID 9 (L): -3.200 0.370 ----- -0.731 -0.657 -0.264 RESID 10 (V): -6.703 0.745 ----- -1.329 2.525 1.080 RESID 11 (K): -6.526 0.310 ----- -0.783 1.982 -0.812 RESID 12 (K): -3.822 0.642 ----- -0.767 0.751 0.690 RESID 13 (N): -2.511 0.023 ----- -1.418 -0.305 -0.818 RESID 14 (R): -3.284 0.029 ----- 1.181 -1.073 0.478 RESID 15 (C): 1.682 -0.169 ----- 2.382 -2.741 -0.017 RESID 16 (E): 1.075 -0.127 ----- -0.305 0.392 0.065 RESID 17 (V): -0.760 0.030 ----- -0.137 -0.817 0.073 RESID 18 (N): 3.075 -0.266 ----- 1.522 1.436 0.330 RESID 19 (A): 1.131 -0.169 ----- 1.301 1.050 0.465 RESID 20 (N): -2.841 -0.290 ----- -0.063 -1.512 0.345 RESID 21 (E): -0.156 -0.274 ----- 0.104 0.104 -0.890 RESID 22 (A): -2.842 -0.100 ----- -0.341 0.591 0.032 RESID 23 (L): -4.163 -0.027 ----- -2.016 -0.685 -0.075 RESID 24 (K): 3.597 0.067 ----- ----- ----- -0.926 RESID 25 (D): ----- -0.009 ----- -1.841 ----- ----- RESID 27 (D): ----- 0.213 ----- 1.458 2.673 ----- RESID 28 (I): 2.059 0.094 ----- -0.744 -1.304 0.561 RESID 29 (I): 5.303 -0.315 ----- -1.259 -2.287 0.018 RESID 30 (G): 2.489 ----- ----- 0.455 ----- 0.021 RESID 31 (F): 4.614 0.507 ----- 0.324 -1.479 0.535 RESID 32 (Y): 0.339 1.185 ----- -3.938 ----- 0.478 RESID 33 (F): 2.891 0.334 ----- 0.203 -0.564 1.432 RESID 34 (S): -5.106 0.356 ----- ----- 3.344 -1.504 RESID 35 (A): -3.647 0.586 ----- -3.194 4.399 -0.898 RESID 36 (H): 10.672 -1.505 ----- -0.868 3.028 1.723 RESID 37 (W): -8.961 -0.363 ----- -3.642 0.303 -1.320 RESID 38 (C): 7.825 1.693 ----- -3.345 1.920 -1.020 RESID 42 (R): ----- -0.363 ----- 2.024 -0.747 ----- RESID 43 (G): 18.194 ----- ----- 1.115 ----- -0.833 RESID 44 (F): -0.888 0.041 ----- -0.482 -0.066 -0.255 RESID 45 (T): -1.621 -0.606 ----- 0.347 0.398 -0.106 RESID 46 (P): ----- 0.132 ----- 0.691 0.581 ----- RESID 47 (I): -0.062 -0.027 ----- -0.729 -0.156 -1.234 RESID 48 (L): 0.980 -0.396 ----- -0.991 0.188 -0.684 RESID 49 (A): 0.588 0.136 ----- 1.076 -0.429 0.816 RESID 50 (D): 2.126 -0.149 ----- 0.371 -0.544 0.537 RESID 51 (M): 0.097 -0.288 ----- 1.090 -0.999 -0.191 RESID 52 (Y): 1.928 -0.537 ----- 2.572 3.383 -0.121 RESID 53 (S): -3.678 0.554 ----- -0.302 0.113 0.399 RESID 54 (E): -2.254 0.015 ----- 0.407 -0.190 -0.343 RESID 55 (L): -1.074 0.011 ----- -0.008 -1.182 -0.351 RESID 56 (V): 0.281 0.258 ----- -1.366 -0.126 0.321 RESID 57 (D): 2.808 0.170 ----- 0.028 -0.499 0.161 RESID 58 (D): 1.103 0.120 ----- 0.027 0.477 -0.156 RESID 59 (S): -0.400 -0.048 ----- -0.643 -0.866 -0.437 RESID 60 (A): -0.568 0.131 ----- -2.053 -0.333 -0.454 RESID 61 (P): ----- 0.461 ----- -1.477 -1.119 ----- RESID 62 (F): 12.655 1.064 ----- -1.152 3.144 0.181 RESID 63 (E): 6.215 2.909 ----- 0.404 1.794 -0.549 RESID 64 (I): 4.561 0.542 ----- -2.177 -1.515 1.560 RESID 65 (I): -0.092 -0.136 ----- 0.052 0.146 0.135 RESID 66 (F): 2.358 0.617 ----- -2.817 0.603 1.381 RESID 67 (V): 7.300 -0.902 ----- 1.184 -2.966 1.110 RESID 68 (S): 9.249 0.024 ----- -0.480 0.666 0.188 RESID 69 (S): 6.909 0.776 ----- -1.508 -0.383 -0.314 RESID 70 (D): -1.423 -0.113 ----- 5.010 2.280 0.639 RESID 71 (R): -0.229 1.681 ----- 0.486 0.937 2.314 RESID 72 (S): -2.473 0.127 ----- 0.119 3.703 -0.079 RESID 73 (E): -0.585 -0.528 ----- -0.548 0.424 0.180 RESID 74 (D): 0.019 0.393 ----- 0.338 0.573 0.002 RESID 75 (D): 0.489 -0.018 ----- 1.154 1.929 -0.271 RESID 76 (M): 1.961 0.784 ----- 0.249 -0.666 0.481 RESID 77 (F): -0.014 0.040 ----- 4.630 1.635 0.837 RESID 78 (Q): 0.946 -0.156 ----- 0.524 -0.162 -0.086 RESID 79 (Y): 0.462 -0.160 ----- -4.837 -0.691 -0.225 RESID 80 (M): -1.953 -1.747 ----- 1.066 0.958 -0.427 RESID 81 (M): 0.604 -0.196 ----- -0.907 -1.501 0.342 RESID 82 (E): 1.316 -0.036 ----- 0.916 1.010 -0.217 RESID 83 (S): -5.321 0.122 ----- -0.699 2.149 0.355 RESID 84 (H): -2.816 -0.471 ----- 1.765 -0.128 0.028 RESID 85 (G): ----- ----- ----- -0.345 ----- ----- RESID 86 (D): -1.858 -0.119 ----- 0.246 -0.247 0.482 RESID 87 (W): 0.620 0.337 ----- -2.753 -3.226 -0.212 RESID 88 (L): -0.163 0.440 ----- -0.424 0.897 -0.729 RESID 89 (A): -1.615 0.506 ----- 0.163 1.471 1.007 RESID 90 (I): -2.955 0.210 ----- -0.337 1.938 -0.784 RESID 91 (P): ----- -0.161 ----- 1.345 0.256 ----- RESID 92 (Y): 6.439 -0.274 ----- 0.620 1.781 0.626 RESID 93 (R): 5.747 -0.899 ----- 2.148 -1.046 1.453 RESID 94 (S): -4.326 -0.248 ----- 1.390 4.038 -0.956 RESID 95 (G): ----- ----- ----- -0.080 ----- ----- RESID 96 (P): ----- 0.226 ----- 0.843 0.616 ----- RESID 97 (A): -0.084 -0.576 ----- 1.111 -1.516 -1.512 RESID 98 (S): 0.430 -0.039 ----- -0.526 -1.001 -0.469 RESID 99 (N): 0.477 -0.137 ----- 0.031 -0.955 0.413 RESID 100 (V): 0.066 -0.336 ----- -0.768 -0.204 0.667 RESID 101 (T): -0.023 -0.086 ----- 0.156 0.736 -0.566 RESID 102 (A): -1.463 -0.137 ----- -0.131 -0.073 -0.789 RESID 103 (K): 0.987 -0.310 ----- 0.301 -0.427 0.089 RESID 104 (Y): -4.856 0.238 ----- -1.253 -0.652 -0.619 RESID 105 (G): 1.164 ----- ----- 1.729 ----- 0.052 RESID 106 (I): -5.027 -0.140 ----- -4.146 -1.824 -0.844 RESID 107 (T): ----- 0.086 ----- -1.524 1.542 ----- RESID 108 (G): 2.080 ----- ----- 0.637 ----- -0.372 RESID 109 (I): -6.397 0.140 ----- 0.521 3.808 0.181 RESID 110 (P): ----- 0.279 ----- -0.936 3.592 ----- RESID 111 (A): -2.860 0.123 ----- 0.075 0.553 0.350 RESID 112 (L): 3.010 0.796 ----- 0.268 0.041 1.011 RESID 113 (V): 3.017 0.347 ----- -0.278 0.732 0.378 RESID 114 (I): -0.962 0.162 ----- -0.705 -2.977 0.949 RESID 115 (V): 2.125 0.178 ----- 0.209 0.761 0.900 RESID 116 (K): -3.067 0.534 ----- -0.749 1.125 0.080 RESID 117 (K): 0.571 -0.202 ----- 0.629 -0.559 -1.032 RESID 118 (D): -3.114 -0.090 ----- -0.663 -0.956 -0.882 RESID 119 (G): 0.817 ----- ----- -0.281 ----- 1.162 RESID 120 (T): 3.489 -0.369 ----- 2.222 0.437 0.490 RESID 121 (L): 0.811 0.046 ----- 0.697 0.773 -0.060 RESID 122 (I): 3.036 -0.296 ----- 1.358 -2.512 1.080 RESID 123 (S): -6.114 -0.025 ----- -0.775 -0.202 0.284 RESID 124 (M): 1.281 0.574 ----- -2.339 -0.553 0.691 RESID 125 (N): 0.490 0.668 ----- -1.845 0.933 0.202 RESID 126 (G): -1.052 ----- ----- 3.156 ----- -1.102 RESID 127 (R): -0.425 -0.287 ----- -0.065 1.354 0.632 RESID 128 (G): -0.934 ----- ----- -0.134 ----- -1.249 RESID 129 (E): 0.808 0.006 ----- 0.357 0.255 0.185 RESID 130 (V): -1.188 0.283 ----- 0.898 0.336 0.057 RESID 131 (Q): 0.188 0.052 ----- 1.431 0.334 0.052 RESID 132 (S): -5.016 0.058 ----- -0.319 0.133 -0.305 RESID 133 (L): -1.214 0.036 ----- 0.082 2.175 0.281 RESID 134 (G): 4.922 ----- ----- -1.006 ----- 0.404 RESID 135 (P): ----- -0.027 ----- 0.156 0.253 ----- RESID 136 (R): 0.772 -0.089 ----- -0.124 -0.389 -0.438 RESID 137 (A): -0.866 -0.746 ----- 0.042 -0.288 -0.562 RESID 138 (F): -5.796 -0.522 ----- 0.104 1.154 -1.045 RESID 139 (Q): -3.179 -0.151 ----- -0.653 -0.994 -0.737 RESID 140 (N): -2.206 -0.226 ----- -0.323 -0.888 -1.622 RESID 141 (W): 2.925 -0.108 ----- -1.262 -0.593 -0.838 RESID 142 (A): 0.730 -0.440 ----- 2.205 -1.530 0.543 DATA CS_STAT_INFO N RMS: 3.902 ppm Count: 123 Average Difference: -0.181 +/- 3.914 ppm DATA CS_STAT_INFO HA RMS: 0.545 ppm Count: 147 Average Difference: -0.056 +/- 0.544 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.507 ppm Count: 134 Average Difference: 0.093 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 122 Average Difference: -0.228 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 123 Average Difference: 0.014 +/- 0.743 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.200 0.423 RESID 3 (F): CA 57.933 57.933 59.215 -1.282 RESID 3 (F): CB 38.383 38.383 38.261 0.122 RESID 4 (I): N 112.467 112.467 115.502 -3.035 RESID 4 (I): HA 4.450 4.450 3.951 0.499 RESID 4 (I): CA 59.220 59.220 63.145 -3.925 RESID 4 (I): CB 38.837 38.837 37.830 1.007 RESID 4 (I): H 7.069 7.069 8.342 -1.273 RESID 5 (Q): N 120.035 120.035 121.516 -1.481 RESID 5 (Q): HA 4.022 4.022 3.982 0.040 RESID 5 (Q): CA 57.379 57.379 57.800 -0.421 RESID 5 (Q): CB 28.378 28.378 28.169 0.208 RESID 5 (Q): H 7.269 7.269 8.419 -1.150 RESID 6 (G): N 111.913 111.913 109.886 2.027 RESID 6 (G): CA 46.222 46.222 44.648 1.573 RESID 6 (G): H 8.616 8.616 8.676 -0.060 RESID 7 (I): N 114.203 114.203 117.519 -3.316 RESID 7 (I): HA 4.692 4.692 4.726 -0.034 RESID 7 (I): CA 60.192 60.192 59.310 0.881 RESID 7 (I): CB 39.846 39.846 40.046 -0.200 RESID 7 (I): H 7.209 7.209 8.046 -0.837 RESID 8 (K): N 120.089 120.089 118.680 1.409 RESID 8 (K): HA 4.835 4.835 4.666 0.169 RESID 8 (K): CA 55.430 55.430 54.538 0.893 RESID 8 (K): CB 33.160 33.160 34.659 -1.499 RESID 8 (K): H 8.000 8.000 8.295 -0.295 RESID 9 (L): N 120.612 120.612 121.212 -0.600 RESID 9 (L): HA 4.935 4.935 4.546 0.389 RESID 9 (L): CA 52.867 52.867 54.041 -1.175 RESID 9 (L): CB 44.827 44.827 45.286 -0.459 RESID 9 (L): H 8.624 8.624 8.599 0.025 RESID 10 (V): N 113.845 113.845 121.223 -7.378 RESID 10 (V): HA 5.527 5.527 4.782 0.745 RESID 10 (V): CA 59.176 59.176 60.557 -1.381 RESID 10 (V): CB 36.182 36.182 34.083 2.099 RESID 10 (V): H 9.139 9.139 8.571 0.568 RESID 11 (K): N 119.776 119.776 126.941 -7.165 RESID 11 (K): HA 4.836 4.836 4.556 0.280 RESID 11 (K): CA 54.883 54.883 55.289 -0.406 RESID 11 (K): CB 34.935 34.935 32.831 2.103 RESID 11 (K): H 7.814 7.814 8.633 -0.819 RESID 12 (K): N 118.274 118.274 122.131 -3.857 RESID 12 (K): HA 4.404 4.404 3.332 1.072 RESID 12 (K): CA 58.682 58.682 59.248 -0.566 RESID 12 (K): CB 32.850 32.850 31.857 0.993 RESID 12 (K): H 9.552 9.552 8.690 0.862 RESID 13 (N): N 114.092 114.092 115.818 -1.726 RESID 13 (N): HA 4.487 4.487 4.466 0.021 RESID 13 (N): CA 51.666 51.666 53.090 -1.424 RESID 13 (N): CB 37.336 37.336 37.028 0.308 RESID 13 (N): H 7.205 7.205 7.983 -0.778 RESID 14 (R): N 111.154 111.154 112.907 -1.753 RESID 14 (R): HA 3.413 3.413 3.467 -0.054 RESID 14 (R): CA 58.275 58.275 57.309 0.967 RESID 14 (R): CB 26.937 26.937 27.554 -0.617 RESID 14 (R): H 8.282 8.282 7.647 0.635 RESID 15 (C): N 118.810 118.810 117.965 0.845 RESID 15 (C): HA 4.274 4.274 4.535 -0.261 RESID 15 (C): CA 60.224 60.224 57.408 2.816 RESID 15 (C): CB 27.713 27.713 30.226 -2.513 RESID 15 (C): H 7.474 7.474 7.525 -0.051 RESID 16 (E): N 122.509 122.509 120.157 2.352 RESID 16 (E): HA 5.253 5.253 5.437 -0.184 RESID 16 (E): CA 54.994 54.994 55.019 -0.025 RESID 16 (E): CB 32.624 32.624 33.236 -0.612 RESID 16 (E): H 8.453 8.453 8.348 0.105 RESID 17 (V): N 117.902 117.902 118.462 -0.560 RESID 17 (V): HA 4.522 4.522 4.463 0.059 RESID 17 (V): CA 59.238 59.238 60.014 -0.776 RESID 17 (V): CB 35.254 35.254 35.286 -0.032 RESID 17 (V): H 9.125 9.125 8.990 0.135 RESID 18 (N): N 123.419 123.419 124.710 -1.291 RESID 18 (N): HA 4.719 4.719 4.352 0.367 RESID 18 (N): CA 53.869 53.869 54.373 -0.504 RESID 18 (N): CB 39.195 39.195 38.678 0.517 RESID 18 (N): H 8.961 8.961 8.904 0.057 RESID 19 (A): N 129.850 129.850 127.621 2.229 RESID 19 (A): HA 3.718 3.718 3.943 -0.225 RESID 19 (A): CA 56.346 56.346 54.808 1.538 RESID 19 (A): CB 19.577 19.577 19.024 0.553 RESID 19 (A): H 9.176 9.176 8.085 1.091 RESID 20 (N): N 113.712 113.712 116.293 -2.581 RESID 20 (N): HA 4.152 4.152 4.425 -0.273 RESID 20 (N): CA 55.907 55.907 56.460 -0.553 RESID 20 (N): CB 37.001 37.001 38.517 -1.516 RESID 20 (N): H 8.731 8.731 8.654 0.077 RESID 21 (E): N 117.952 117.952 119.048 -1.096 RESID 21 (E): HA 4.128 4.128 4.382 -0.254 RESID 21 (E): CA 58.099 58.099 58.213 -0.114 RESID 21 (E): CB 30.190 30.190 29.758 0.433 RESID 21 (E): H 7.289 7.289 7.888 -0.599 RESID 22 (A): N 120.956 120.956 123.428 -2.472 RESID 22 (A): HA 4.111 4.111 4.227 -0.116 RESID 22 (A): CA 54.368 54.368 54.261 0.107 RESID 22 (A): CB 19.106 19.106 18.503 0.603 RESID 22 (A): H 8.337 8.337 8.277 0.060 RESID 23 (L): N 112.581 112.581 115.836 -3.255 RESID 23 (L): HA 4.309 4.309 4.426 -0.117 RESID 23 (L): CA 53.335 53.335 54.431 -1.096 RESID 23 (L): CB 41.111 41.111 41.935 -0.824 RESID 23 (L): H 7.716 7.716 7.565 0.151 RESID 24 (K): N 122.640 122.640 116.672 5.968 RESID 24 (K): HA 3.920 3.920 3.898 0.022 RESID 24 (K): H 7.044 7.044 7.818 -0.774 RESID 25 (D): HA 4.160 4.160 4.231 -0.071 RESID 25 (D): CA 52.643 52.643 54.463 -1.820 RESID 27 (D): HA 4.881 4.881 4.578 0.303 RESID 27 (D): CA 55.908 55.908 54.001 1.907 RESID 27 (D): CB 44.256 44.256 41.495 2.761 RESID 28 (I): N 120.259 120.259 118.485 1.774 RESID 28 (I): HA 4.573 4.573 4.488 0.085 RESID 28 (I): CA 59.769 59.769 60.710 -0.941 RESID 28 (I): CB 41.055 41.055 42.652 -1.597 RESID 28 (I): H 7.934 7.934 7.690 0.244 RESID 29 (I): N 127.457 127.457 122.809 4.648 RESID 29 (I): HA 4.659 4.659 4.933 -0.274 RESID 29 (I): CA 57.773 57.773 59.504 -1.731 RESID 29 (I): CB 40.713 40.713 43.326 -2.613 RESID 29 (I): H 9.065 9.065 9.116 -0.051 RESID 30 (G): N 111.140 111.140 110.665 0.475 RESID 30 (G): CA 44.064 44.064 44.326 -0.262 RESID 30 (G): H 8.562 8.562 8.774 -0.212 RESID 31 (F): N 125.329 125.329 125.868 -0.539 RESID 31 (F): HA 5.069 5.069 4.404 0.665 RESID 31 (F): CA 57.068 57.068 57.077 -0.008 RESID 31 (F): CB 41.092 41.092 40.370 0.722 RESID 31 (F): H 9.470 9.470 9.210 0.260 RESID 32 (Y): N 125.400 125.400 125.559 -0.159 RESID 32 (Y): HA 5.613 5.613 4.433 1.180 RESID 32 (Y): CA 52.968 52.968 56.175 -3.207 RESID 32 (Y): H 8.741 8.741 8.189 0.552 RESID 33 (F): N 129.909 129.909 127.766 2.143 RESID 33 (F): HA 5.192 5.192 4.422 0.770 RESID 33 (F): CA 56.531 56.531 56.092 0.439 RESID 33 (F): CB 39.000 39.000 39.932 -0.932 RESID 33 (F): H 9.387 9.387 8.023 1.364 RESID 34 (S): N 113.113 113.113 119.608 -6.495 RESID 34 (S): HA 4.879 4.879 4.141 0.738 RESID 34 (S): CB 65.434 65.434 62.677 2.757 RESID 34 (S): H 7.580 7.580 8.393 -0.813 RESID 35 (A): N 123.128 123.128 130.843 -7.715 RESID 35 (A): HA 4.738 4.738 4.441 0.297 RESID 35 (A): CA 52.077 52.077 52.425 -0.348 RESID 35 (A): CB 23.102 23.102 17.903 5.199 RESID 35 (A): H 7.802 7.802 8.742 -0.940 RESID 36 (H): N 122.771 122.771 120.935 1.836 RESID 36 (H): HA 2.823 2.823 4.418 -1.595 RESID 36 (H): CA 57.855 57.855 55.821 2.034 RESID 36 (H): CB 31.728 31.728 29.217 2.511 RESID 36 (H): H 10.288 10.288 9.005 1.283 RESID 37 (W): N 108.536 108.536 118.401 -9.865 RESID 37 (W): HA 4.223 4.223 4.203 0.020 RESID 37 (W): CA 54.864 54.864 58.011 -3.147 RESID 37 (W): CB 29.149 29.149 28.779 0.371 RESID 37 (W): H 6.593 6.593 7.697 -1.104 RESID 38 (C): N 125.838 125.838 119.321 6.517 RESID 38 (C): HA 4.629 4.629 3.289 1.340 RESID 38 (C): CA 56.001 56.001 58.120 -2.119 RESID 38 (C): CB 27.529 27.529 24.715 2.814 RESID 38 (C): H 6.215 6.215 6.457 -0.242 RESID 42 (R): HA 4.105 4.105 4.315 -0.210 RESID 42 (R): CA 59.824 59.824 57.861 1.963 RESID 42 (R): CB 29.910 29.910 31.095 -1.185 RESID 43 (G): N 128.650 128.650 112.739 15.911 RESID 43 (G): CA 45.937 45.937 44.833 1.104 RESID 43 (G): H 7.890 7.890 8.730 -0.840 RESID 44 (F): N 120.767 120.767 121.225 -0.458 RESID 44 (F): HA 4.730 4.730 4.641 0.089 RESID 44 (F): CA 59.866 59.866 60.772 -0.906 RESID 44 (F): CB 40.427 40.427 40.561 -0.134 RESID 44 (F): H 7.815 7.815 8.080 -0.265 RESID 45 (T): N 115.897 115.897 117.256 -1.359 RESID 45 (T): HA 3.609 3.609 4.265 -0.656 RESID 45 (T): CA 69.120 69.120 68.793 0.327 RESID 45 (T): CB 67.356 67.356 67.036 0.320 RESID 45 (T): H 8.500 8.500 8.836 -0.336 RESID 46 (P): HA 4.362 4.362 4.197 0.165 RESID 46 (P): CA 66.061 66.061 65.694 0.367 RESID 46 (P): CB 31.392 31.392 31.162 0.230 RESID 47 (I): N 117.027 117.027 117.729 -0.702 RESID 47 (I): HA 3.791 3.791 3.862 -0.071 RESID 47 (I): CA 63.751 63.751 64.818 -1.067 RESID 47 (I): CB 37.475 37.475 37.530 -0.055 RESID 47 (I): H 6.655 6.655 8.195 -1.540 RESID 48 (L): N 122.971 122.971 121.918 1.053 RESID 48 (L): HA 3.786 3.786 4.211 -0.425 RESID 48 (L): CA 56.969 56.969 57.795 -0.826 RESID 48 (L): CB 41.199 41.199 41.023 0.176 RESID 48 (L): H 7.243 7.243 7.821 -0.578 RESID 49 (A): N 121.915 121.915 121.258 0.657 RESID 49 (A): HA 4.202 4.202 4.098 0.104 RESID 49 (A): CA 55.975 55.975 54.903 1.072 RESID 49 (A): CB 17.774 17.774 18.372 -0.598 RESID 49 (A): H 9.042 9.042 8.516 0.526 RESID 50 (D): N 120.079 120.079 118.700 1.379 RESID 50 (D): HA 4.427 4.427 4.561 -0.134 RESID 50 (D): CA 57.459 57.459 56.536 0.923 RESID 50 (D): CB 40.472 40.472 40.934 -0.462 RESID 50 (D): H 8.019 8.019 7.691 0.328 RESID 51 (M): N 120.355 120.355 120.476 -0.121 RESID 51 (M): HA 3.972 3.972 4.263 -0.291 RESID 51 (M): CA 59.159 59.159 57.997 1.162 RESID 51 (M): CB 31.618 31.618 32.381 -0.763 RESID 51 (M): H 7.631 7.631 7.762 -0.131 RESID 52 (Y): N 120.407 120.407 118.856 1.551 RESID 52 (Y): HA 4.044 4.044 4.583 -0.539 RESID 52 (Y): CA 62.364 62.364 60.065 2.299 RESID 52 (Y): CB 40.451 40.451 37.251 3.200 RESID 52 (Y): H 9.021 9.021 9.150 -0.129 RESID 53 (S): N 112.817 112.817 117.326 -4.509 RESID 53 (S): HA 4.027 4.027 3.553 0.474 RESID 53 (S): CA 61.640 61.640 62.249 -0.609 RESID 53 (S): CB 62.744 62.744 62.859 -0.115 RESID 53 (S): H 8.386 8.386 8.022 0.364 RESID 54 (E): N 120.417 120.417 121.918 -1.501 RESID 54 (E): HA 4.016 4.016 4.004 0.012 RESID 54 (E): CA 59.511 59.511 59.329 0.182 RESID 54 (E): CB 29.338 29.338 29.514 -0.176 RESID 54 (E): H 7.375 7.375 7.691 -0.316 RESID 55 (L): N 119.441 119.441 120.450 -1.009 RESID 55 (L): HA 3.927 3.927 3.944 -0.017 RESID 55 (L): CA 57.682 57.682 57.861 -0.179 RESID 55 (L): CB 40.928 40.928 42.081 -1.153 RESID 55 (L): H 7.829 7.829 8.321 -0.492 RESID 56 (V): N 120.577 120.577 120.323 0.254 RESID 56 (V): HA 3.772 3.772 3.550 0.222 RESID 56 (V): CA 66.239 66.239 67.157 -0.919 RESID 56 (V): CB 31.202 31.202 30.627 0.575 RESID 56 (V): H 8.645 8.645 8.387 0.258 RESID 57 (D): N 123.460 123.460 121.414 2.046 RESID 57 (D): HA 4.442 4.442 4.277 0.165 RESID 57 (D): CA 57.111 57.111 57.115 -0.004 RESID 57 (D): CB 40.082 40.082 40.559 -0.477 RESID 57 (D): H 7.917 7.917 7.786 0.131 RESID 58 (D): N 118.978 118.978 116.906 2.072 RESID 58 (D): HA 4.840 4.840 4.615 0.225 RESID 58 (D): CA 53.803 53.803 53.739 0.064 RESID 58 (D): CB 41.372 41.372 40.306 1.065 RESID 58 (D): H 7.359 7.359 7.409 -0.050 RESID 59 (S): N 111.821 111.821 113.365 -1.544 RESID 59 (S): HA 4.004 4.004 4.080 -0.076 RESID 59 (S): CA 58.617 58.617 59.519 -0.902 RESID 59 (S): CB 61.189 61.189 62.069 -0.881 RESID 59 (S): H 8.040 8.040 8.264 -0.224 RESID 60 (A): N 123.200 123.200 123.017 0.183 RESID 60 (A): HA 4.349 4.349 4.337 0.012 RESID 60 (A): CA 50.440 50.440 52.431 -1.992 RESID 60 (A): CB 18.541 18.541 18.678 -0.137 RESID 60 (A): H 8.109 8.109 8.584 -0.475 RESID 61 (P): HA 4.978 4.978 4.498 0.480 RESID 61 (P): CA 62.309 62.309 63.635 -1.326 RESID 61 (P): CB 28.792 28.792 30.274 -1.482 RESID 62 (F): N 126.510 126.510 113.541 12.969 RESID 62 (F): HA 6.034 6.034 4.775 1.259 RESID 62 (F): CA 54.489 54.489 56.055 -1.566 RESID 62 (F): CB 44.450 44.450 41.324 3.126 RESID 62 (F): H 8.521 8.521 8.043 0.478 RESID 63 (E): N 126.522 126.522 121.020 5.502 RESID 63 (E): HA 5.024 5.024 1.999 3.025 RESID 63 (E): CA 52.972 52.972 52.709 0.263 RESID 63 (E): CB 34.988 34.988 33.005 1.983 RESID 63 (E): H 7.775 7.775 8.418 -0.643 RESID 64 (I): N 126.357 126.357 123.499 2.858 RESID 64 (I): HA 4.443 4.443 4.571 -0.128 RESID 64 (I): CA 57.264 57.264 60.026 -2.762 RESID 64 (I): CB 38.963 38.963 40.307 -1.344 RESID 64 (I): H 9.279 9.279 7.819 1.460 RESID 65 (I): N 123.874 123.874 125.744 -1.870 RESID 65 (I): HA 4.080 4.080 4.326 -0.246 RESID 65 (I): CA 59.624 59.624 58.198 1.426 RESID 65 (I): CB 39.313 39.313 37.754 1.559 RESID 65 (I): H 8.447 8.447 8.640 -0.193 RESID 66 (F): N 130.454 130.454 126.987 3.467 RESID 66 (F): HA 5.398 5.398 4.839 0.559 RESID 66 (F): CA 54.513 54.513 58.359 -3.846 RESID 66 (F): CB 40.034 40.034 39.144 0.890 RESID 66 (F): H 9.942 9.942 8.535 1.407 RESID 67 (V): N 130.593 130.593 121.342 9.251 RESID 67 (V): HA 3.930 3.930 4.633 -0.703 RESID 67 (V): CA 60.704 60.704 59.497 1.207 RESID 67 (V): CB 31.645 31.645 34.132 -2.487 RESID 67 (V): H 9.013 9.013 7.529 1.484 RESID 68 (S): N 121.628 121.628 111.944 9.684 RESID 68 (S): HA 4.388 4.388 4.219 0.169 RESID 68 (S): CA 58.545 58.545 58.848 -0.303 RESID 68 (S): CB 65.099 65.099 64.008 1.091 RESID 68 (S): H 8.722 8.722 8.479 0.243 RESID 69 (S): N 123.847 123.847 117.718 6.129 RESID 69 (S): HA 5.054 5.054 4.156 0.898 RESID 69 (S): CA 58.019 58.019 60.132 -2.113 RESID 69 (S): CB 62.658 62.658 62.706 -0.048 RESID 69 (S): H 8.317 8.317 8.719 -0.402 RESID 70 (D): N 121.367 121.367 124.256 -2.889 RESID 70 (D): HA 4.862 4.862 5.062 -0.201 RESID 70 (D): CA 57.500 57.500 53.700 3.800 RESID 70 (D): CB 43.024 43.024 40.542 2.482 RESID 70 (D): H 9.394 9.394 8.980 0.414 RESID 71 (R): N 119.732 119.732 116.492 3.240 RESID 71 (R): HA 4.189 4.189 2.105 2.084 RESID 71 (R): CA 57.946 57.946 56.944 1.002 RESID 71 (R): CB 30.408 30.408 28.609 1.799 RESID 71 (R): H 9.984 9.984 8.104 1.880 RESID 72 (S): N 109.111 109.111 114.368 -5.257 RESID 72 (S): HA 4.341 4.341 4.183 0.159 RESID 72 (S): CA 57.149 57.149 57.329 -0.180 RESID 72 (S): CB 65.998 65.998 62.860 3.138 RESID 72 (S): H 7.284 7.284 7.464 -0.180 RESID 73 (E): N 124.185 124.185 125.917 -1.732 RESID 73 (E): HA 2.976 2.976 3.357 -0.381 RESID 73 (E): CA 59.207 59.207 59.588 -0.381 RESID 73 (E): CB 30.047 30.047 29.658 0.389 RESID 73 (E): H 8.626 8.626 8.495 0.131 RESID 74 (D): N 117.913 117.913 117.329 0.584 RESID 74 (D): HA 4.458 4.458 4.190 0.268 RESID 74 (D): CA 57.830 57.830 56.759 1.071 RESID 74 (D): CB 40.244 40.244 39.990 0.254 RESID 74 (D): H 8.207 8.207 8.276 -0.069 RESID 75 (D): N 120.112 120.112 118.832 1.280 RESID 75 (D): HA 4.262 4.262 4.326 -0.064 RESID 75 (D): CA 57.515 57.515 56.005 1.510 RESID 75 (D): CB 41.136 41.136 38.939 2.197 RESID 75 (D): H 7.859 7.859 7.868 -0.009 RESID 76 (M): N 121.229 121.229 120.128 1.101 RESID 76 (M): HA 4.355 4.355 4.265 0.090 RESID 76 (M): CA 59.524 59.524 59.103 0.421 RESID 76 (M): CB 31.829 31.829 32.485 -0.656 RESID 76 (M): H 7.635 7.635 7.454 0.181 RESID 77 (F): N 116.424 116.424 116.206 0.218 RESID 77 (F): HA 4.254 4.254 4.244 0.010 RESID 77 (F): CA 63.403 63.403 58.415 4.988 RESID 77 (F): CB 38.677 38.677 37.105 1.572 RESID 77 (F): H 7.809 7.809 7.203 0.606 RESID 78 (Q): N 121.132 121.132 120.323 0.809 RESID 78 (Q): HA 4.001 4.001 4.118 -0.117 RESID 78 (Q): CA 59.255 59.255 58.702 0.553 RESID 78 (Q): CB 27.991 27.991 28.121 -0.130 RESID 78 (Q): H 8.378 8.378 8.068 0.310 RESID 79 (Y): N 120.392 120.392 121.198 -0.806 RESID 79 (Y): HA 4.251 4.251 4.820 -0.569 RESID 79 (Y): CA 56.748 56.748 61.238 -4.490 RESID 79 (Y): CB 37.493 37.493 38.802 -1.309 RESID 79 (Y): H 8.211 8.211 7.878 0.333 RESID 80 (M): N 116.007 116.007 118.892 -2.885 RESID 80 (M): HA 3.102 3.102 4.350 -1.248 RESID 80 (M): CA 59.245 59.245 58.855 0.390 RESID 80 (M): CB 34.241 34.241 32.735 1.506 RESID 80 (M): H 7.858 7.858 7.751 0.107 RESID 81 (M): N 115.868 115.868 117.427 -1.559 RESID 81 (M): HA 4.026 4.026 4.254 -0.228 RESID 81 (M): CA 57.124 57.124 57.377 -0.253 RESID 81 (M): CB 31.568 31.568 32.146 -0.578 RESID 81 (M): H 8.344 8.344 8.043 0.301 RESID 82 (E): N 119.568 119.568 118.596 0.972 RESID 82 (E): HA 4.081 4.081 4.066 0.015 RESID 82 (E): CA 59.506 59.506 58.668 0.838 RESID 82 (E): CB 31.068 31.068 29.781 1.287 RESID 82 (E): H 8.174 8.174 8.140 0.034 RESID 83 (S): N 106.148 106.148 107.156 -1.008 RESID 83 (S): HA 4.723 4.723 4.447 0.276 RESID 83 (S): CA 58.177 58.177 58.632 -0.455 RESID 83 (S): CB 66.549 66.549 63.103 3.446 RESID 83 (S): H 7.883 7.883 7.447 0.436 RESID 84 (H): N 119.993 119.993 123.468 -3.475 RESID 84 (H): HA 3.766 3.766 4.203 -0.437 RESID 84 (H): CA 57.834 57.834 56.271 1.563 RESID 84 (H): CB 30.971 30.971 30.878 0.093 RESID 84 (H): H 7.732 7.732 7.305 0.427 RESID 85 (G): CA 44.663 44.663 45.084 -0.421 RESID 86 (D): N 121.042 121.042 123.591 -2.549 RESID 86 (D): HA 4.701 4.701 4.803 -0.102 RESID 86 (D): CA 53.352 53.352 53.178 0.174 RESID 86 (D): CB 38.923 38.923 39.153 -0.230 RESID 86 (D): H 8.616 8.616 8.393 0.223 RESID 87 (W): N 118.463 118.463 119.322 -0.859 RESID 87 (W): HA 5.075 5.075 4.875 0.200 RESID 87 (W): CA 54.955 54.955 57.581 -2.626 RESID 87 (W): CB 27.092 27.092 30.419 -3.328 RESID 87 (W): H 7.293 7.293 7.596 -0.303 RESID 88 (L): N 117.483 117.483 117.122 0.361 RESID 88 (L): HA 5.205 5.205 4.656 0.549 RESID 88 (L): CA 53.637 53.637 54.038 -0.401 RESID 88 (L): CB 46.927 46.927 46.249 0.678 RESID 88 (L): H 7.857 7.857 8.091 -0.234 RESID 89 (A): N 119.521 119.521 121.153 -1.632 RESID 89 (A): HA 5.492 5.492 5.034 0.458 RESID 89 (A): CA 51.070 51.070 50.804 0.266 RESID 89 (A): CB 23.184 23.184 21.655 1.529 RESID 89 (A): H 9.062 9.062 8.218 0.844 RESID 90 (I): N 121.459 121.459 125.059 -3.600 RESID 90 (I): HA 4.367 4.367 4.199 0.168 RESID 90 (I): CA 59.316 59.316 59.556 -0.240 RESID 90 (I): CB 39.208 39.208 37.487 1.721 RESID 90 (I): H 7.955 7.955 8.663 -0.708 RESID 91 (P): HA 4.192 4.192 4.415 -0.223 RESID 91 (P): CA 64.387 64.387 63.114 1.274 RESID 91 (P): CB 31.901 31.901 31.646 0.254 RESID 92 (Y): N 125.534 125.534 119.196 6.338 RESID 92 (Y): HA 3.849 3.849 4.104 -0.255 RESID 92 (Y): CA 60.635 60.635 59.977 0.658 RESID 92 (Y): CB 39.190 39.190 37.564 1.626 RESID 92 (Y): H 8.882 8.882 8.241 0.641 RESID 93 (R): N 122.924 122.924 117.850 5.074 RESID 93 (R): HA 3.427 3.427 4.312 -0.885 RESID 93 (R): CA 57.434 57.434 55.817 1.617 RESID 93 (R): CB 27.798 27.798 29.449 -1.651 RESID 93 (R): H 8.907 8.907 7.261 1.646 RESID 94 (S): N 112.618 112.618 116.672 -4.054 RESID 94 (S): HA 4.427 4.427 4.687 -0.260 RESID 94 (S): CA 57.839 57.839 55.392 2.447 RESID 94 (S): CB 65.984 65.984 62.047 3.938 RESID 94 (S): H 7.564 7.564 8.491 -0.927 RESID 95 (G): CA 48.202 48.202 48.429 -0.227 RESID 96 (P): HA 4.331 4.331 4.186 0.145 RESID 96 (P): CA 65.763 65.763 65.064 0.699 RESID 96 (P): CB 31.787 31.787 31.170 0.617 RESID 97 (A): N 118.058 118.058 118.770 -0.712 RESID 97 (A): HA 3.840 3.840 4.332 -0.492 RESID 97 (A): CA 55.311 55.311 54.826 0.485 RESID 97 (A): CB 17.730 17.730 18.967 -1.237 RESID 97 (A): H 7.086 7.086 8.762 -1.676 RESID 98 (S): N 116.381 116.381 116.002 0.379 RESID 98 (S): HA 4.070 4.070 4.191 -0.121 RESID 98 (S): CA 61.361 61.361 61.795 -0.434 RESID 98 (S): CB 62.183 62.183 62.729 -0.546 RESID 98 (S): H 7.828 7.828 8.247 -0.419 RESID 99 (N): N 121.093 121.093 119.669 1.424 RESID 99 (N): HA 4.197 4.197 4.430 -0.233 RESID 99 (N): CA 55.886 55.886 56.400 -0.514 RESID 99 (N): CB 37.363 37.363 38.391 -1.028 RESID 99 (N): H 8.356 8.356 8.007 0.349 RESID 100 (V): N 119.270 119.270 119.248 0.022 RESID 100 (V): HA 3.333 3.333 3.772 -0.439 RESID 100 (V): CA 66.160 66.160 66.864 -0.704 RESID 100 (V): CB 31.516 31.516 31.032 0.484 RESID 100 (V): H 8.296 8.296 7.451 0.845 RESID 101 (T): N 116.662 116.662 116.088 0.574 RESID 101 (T): HA 3.724 3.724 3.624 0.100 RESID 101 (T): CA 67.133 67.133 66.662 0.471 RESID 101 (T): CB 68.846 68.846 68.179 0.667 RESID 101 (T): H 7.319 7.319 7.727 -0.408 RESID 102 (A): N 120.931 120.931 122.832 -1.901 RESID 102 (A): HA 4.024 4.024 4.078 -0.054 RESID 102 (A): CA 54.125 54.125 54.188 -0.063 RESID 102 (A): CB 18.201 18.201 18.313 -0.112 RESID 102 (A): H 7.539 7.539 8.438 -0.899 RESID 103 (K): N 119.846 119.846 119.436 0.410 RESID 103 (K): HA 3.687 3.687 4.087 -0.400 RESID 103 (K): CA 58.707 58.707 58.723 -0.016 RESID 103 (K): CB 32.022 32.022 32.628 -0.606 RESID 103 (K): H 7.896 7.896 7.961 -0.065 RESID 104 (Y): N 112.332 112.332 117.260 -4.928 RESID 104 (Y): HA 4.578 4.578 4.379 0.199 RESID 104 (Y): CA 57.934 57.934 59.026 -1.092 RESID 104 (Y): CB 38.245 38.245 38.756 -0.511 RESID 104 (Y): H 6.948 6.948 7.889 -0.941 RESID 105 (G): N 108.921 108.921 106.767 2.154 RESID 105 (G): CA 47.053 47.053 45.047 2.006 RESID 105 (G): H 7.505 7.505 7.537 -0.032 RESID 106 (I): N 117.119 117.119 121.266 -4.147 RESID 106 (I): HA 3.729 3.729 4.019 -0.290 RESID 106 (I): CA 59.402 59.402 62.240 -2.838 RESID 106 (I): CB 35.437 35.437 37.548 -2.111 RESID 106 (I): H 7.119 7.119 7.748 -0.629 RESID 107 (T): HA 4.285 4.285 4.391 -0.106 RESID 107 (T): CA 60.991 60.991 62.055 -1.064 RESID 107 (T): CB 69.799 69.799 69.556 0.243 RESID 108 (G): N 110.872 110.872 110.534 0.338 RESID 108 (G): CA 44.987 44.987 44.286 0.701 RESID 108 (G): H 7.633 7.633 7.999 -0.366 RESID 109 (I): N 112.955 112.955 119.301 -6.346 RESID 109 (I): HA 4.391 4.391 4.121 0.270 RESID 109 (I): CA 58.377 58.377 58.235 0.142 RESID 109 (I): CB 39.976 39.976 36.151 3.825 RESID 109 (I): H 7.735 7.735 7.550 0.185 RESID 110 (P): HA 5.134 5.134 4.796 0.338 RESID 110 (P): CA 61.464 61.464 62.324 -0.860 RESID 110 (P): CB 36.267 36.267 32.651 3.616 RESID 111 (A): N 122.173 122.173 125.410 -3.237 RESID 111 (A): HA 4.641 4.641 4.672 -0.031 RESID 111 (A): CA 51.798 51.798 51.884 -0.086 RESID 111 (A): CB 22.743 22.743 22.271 0.472 RESID 111 (A): H 8.723 8.723 8.444 0.279 RESID 112 (L): N 126.013 126.013 123.313 2.700 RESID 112 (L): HA 5.749 5.749 5.252 0.497 RESID 112 (L): CA 53.943 53.943 53.759 0.184 RESID 112 (L): CB 44.871 44.871 45.202 -0.331 RESID 112 (L): H 9.376 9.376 8.490 0.886 RESID 113 (V): N 129.217 129.217 125.767 3.450 RESID 113 (V): HA 4.415 4.415 4.565 -0.150 RESID 113 (V): CA 61.503 61.503 60.484 1.019 RESID 113 (V): CB 34.724 34.724 33.986 0.738 RESID 113 (V): H 9.041 9.041 8.813 0.228 RESID 114 (I): N 127.341 127.341 128.334 -0.993 RESID 114 (I): HA 4.587 4.587 4.715 -0.128 RESID 114 (I): CA 57.496 57.496 58.358 -0.862 RESID 114 (I): CB 35.291 35.291 38.465 -3.174 RESID 114 (I): H 8.931 8.931 8.013 0.918 RESID 115 (V): N 123.619 123.619 123.087 0.532 RESID 115 (V): HA 4.977 4.977 4.936 0.041 RESID 115 (V): CA 59.128 59.128 58.972 0.156 RESID 115 (V): CB 36.184 36.184 35.906 0.279 RESID 115 (V): H 9.395 9.395 8.987 0.408 RESID 116 (K): N 120.342 120.342 123.559 -3.217 RESID 116 (K): HA 4.750 4.750 4.400 0.350 RESID 116 (K): CA 56.252 56.252 56.268 -0.016 RESID 116 (K): CB 34.246 34.246 33.192 1.054 RESID 116 (K): H 8.757 8.757 9.076 -0.319 RESID 117 (K): N 120.924 120.924 125.098 -4.174 RESID 117 (K): HA 3.767 3.767 3.915 -0.148 RESID 117 (K): CA 59.716 59.716 59.311 0.405 RESID 117 (K): CB 31.720 31.720 32.262 -0.542 RESID 117 (K): H 7.816 7.816 8.547 -0.731 RESID 118 (D): N 113.398 113.398 116.095 -2.697 RESID 118 (D): HA 4.321 4.321 4.486 -0.165 RESID 118 (D): CA 53.613 53.613 54.783 -1.171 RESID 118 (D): CB 39.919 39.919 40.691 -0.773 RESID 118 (D): H 7.467 7.467 8.217 -0.750 RESID 119 (G): N 109.597 109.597 106.754 2.843 RESID 119 (G): CA 44.876 44.876 44.869 0.007 RESID 119 (G): H 8.727 8.727 8.262 0.465 RESID 120 (T): N 119.672 119.672 114.832 4.840 RESID 120 (T): HA 3.904 3.904 4.336 -0.432 RESID 120 (T): CA 64.691 64.691 61.601 3.090 RESID 120 (T): CB 68.816 68.816 69.677 -0.861 RESID 120 (T): H 8.269 8.269 7.219 1.050 RESID 121 (L): N 129.303 129.303 127.708 1.595 RESID 121 (L): HA 4.136 4.136 4.265 -0.129 RESID 121 (L): CA 56.730 56.730 55.645 1.085 RESID 121 (L): CB 42.736 42.736 42.626 0.111 RESID 121 (L): H 8.775 8.775 8.786 -0.011 RESID 122 (I): N 126.490 126.490 124.525 1.965 RESID 122 (I): HA 4.104 4.104 4.339 -0.235 RESID 122 (I): CA 62.904 62.904 60.915 1.989 RESID 122 (I): CB 38.394 38.394 39.976 -1.582 RESID 122 (I): H 8.996 8.996 8.219 0.777 RESID 123 (S): N 109.492 109.492 115.632 -6.140 RESID 123 (S): HA 4.682 4.682 4.750 -0.068 RESID 123 (S): CA 56.933 56.933 57.696 -0.763 RESID 123 (S): CB 65.242 65.242 65.318 -0.076 RESID 123 (S): H 7.883 7.883 7.688 0.195 RESID 124 (M): N 125.779 125.779 125.120 0.659 RESID 124 (M): HA 4.802 4.802 4.325 0.477 RESID 124 (M): CA 54.851 54.851 57.952 -3.101 RESID 124 (M): CB 31.795 31.795 32.844 -1.049 RESID 124 (M): H 9.306 9.306 8.671 0.635 RESID 125 (N): N 120.193 120.193 117.443 2.750 RESID 125 (N): HA 5.281 5.281 4.669 0.612 RESID 125 (N): CA 51.599 51.599 53.192 -1.593 RESID 125 (N): CB 38.458 38.458 37.291 1.167 RESID 125 (N): H 8.668 8.668 8.598 0.070 RESID 126 (G): N 107.012 107.012 108.216 -1.204 RESID 126 (G): CA 48.235 48.235 46.792 1.443 RESID 126 (G): H 7.797 7.797 8.958 -1.161 RESID 127 (R): N 120.831 120.831 122.480 -1.649 RESID 127 (R): HA 3.910 3.910 4.270 -0.360 RESID 127 (R): CA 59.246 59.246 59.557 -0.311 RESID 127 (R): CB 29.783 29.783 29.742 0.041 RESID 127 (R): H 8.532 8.532 7.980 0.552 RESID 128 (G): N 106.888 106.888 107.084 -0.196 RESID 128 (G): CA 46.893 46.893 47.091 -0.198 RESID 128 (G): H 7.772 7.772 8.928 -1.156 RESID 129 (E): N 122.097 122.097 122.153 -0.056 RESID 129 (E): HA 4.050 4.050 4.184 -0.134 RESID 129 (E): CA 59.847 59.847 59.214 0.633 RESID 129 (E): CB 29.415 29.415 29.601 -0.186 RESID 129 (E): H 8.182 8.182 7.583 0.599 RESID 130 (V): N 119.726 119.726 120.980 -1.254 RESID 130 (V): HA 3.627 3.627 3.486 0.141 RESID 130 (V): CA 66.988 66.988 66.005 0.983 RESID 130 (V): CB 31.900 31.900 31.527 0.372 RESID 130 (V): H 8.694 8.694 8.785 -0.091 RESID 131 (Q): N 118.808 118.808 118.366 0.442 RESID 131 (Q): HA 3.985 3.985 3.976 0.009 RESID 131 (Q): CA 59.851 59.851 58.698 1.153 RESID 131 (Q): CB 28.784 28.784 28.505 0.279 RESID 131 (Q): H 8.431 8.431 8.440 -0.009 RESID 132 (S): N 109.979 109.979 114.700 -4.721 RESID 132 (S): HA 4.408 4.408 4.344 0.064 RESID 132 (S): CA 60.679 60.679 60.998 -0.319 RESID 132 (S): CB 64.038 64.038 64.067 -0.029 RESID 132 (S): H 7.854 7.854 7.926 -0.072 RESID 133 (L): N 118.698 118.698 120.542 -1.844 RESID 133 (L): HA 4.487 4.487 4.539 -0.052 RESID 133 (L): CA 54.887 54.887 54.583 0.304 RESID 133 (L): CB 44.817 44.817 42.951 1.866 RESID 133 (L): H 8.360 8.360 8.100 0.260 RESID 134 (G): N 112.911 112.911 108.208 4.703 RESID 134 (G): CA 44.954 44.954 45.863 -0.909 RESID 134 (G): H 8.593 8.593 8.277 0.316 RESID 135 (P): HA 4.082 4.082 4.165 -0.083 RESID 135 (P): CA 65.072 65.072 64.182 0.890 RESID 135 (P): CB 31.842 31.842 31.481 0.361 RESID 136 (R): N 117.221 117.221 119.287 -2.066 RESID 136 (R): HA 3.993 3.993 4.248 -0.255 RESID 136 (R): CA 57.940 57.940 58.027 -0.087 RESID 136 (R): CB 28.873 28.873 29.760 -0.887 RESID 136 (R): H 7.372 7.372 7.868 -0.496 RESID 137 (A): N 122.743 122.743 123.134 -0.391 RESID 137 (A): HA 3.297 3.297 4.026 -0.729 RESID 137 (A): CA 54.266 54.266 54.268 -0.002 RESID 137 (A): CB 17.601 17.601 17.789 -0.188 RESID 137 (A): H 7.977 7.977 8.134 -0.157 RESID 138 (F): N 113.225 113.225 119.176 -5.951 RESID 138 (F): HA 3.412 3.412 3.926 -0.514 RESID 138 (F): CA 60.876 60.876 60.679 0.197 RESID 138 (F): CB 39.989 39.989 38.784 1.205 RESID 138 (F): H 6.594 6.594 7.532 -0.938 RESID 139 (Q): N 114.760 114.760 118.178 -3.418 RESID 139 (Q): HA 3.663 3.663 3.843 -0.180 RESID 139 (Q): CA 58.134 58.134 58.988 -0.854 RESID 139 (Q): CB 27.627 27.627 28.823 -1.196 RESID 139 (Q): H 6.994 6.994 7.833 -0.839 RESID 140 (N): N 115.701 115.701 117.717 -2.016 RESID 140 (N): HA 4.297 4.297 4.504 -0.207 RESID 140 (N): CA 55.090 55.090 55.730 -0.640 RESID 140 (N): CB 37.213 37.213 38.117 -0.904 RESID 140 (N): H 6.664 6.664 8.182 -1.518 RESID 141 (W): N 121.066 121.066 119.409 1.657 RESID 141 (W): HA 4.417 4.417 4.392 0.025 RESID 141 (W): CA 57.380 57.380 59.243 -1.863 RESID 141 (W): CB 28.675 28.675 28.631 0.044 RESID 141 (W): H 7.326 7.326 8.226 -0.900 RESID 142 (A): N 117.032 117.032 116.107 0.925 RESID 142 (A): HA 3.925 3.925 4.329 -0.404 RESID 142 (A): CA 52.776 52.776 50.828 1.948 RESID 142 (A): CB 18.420 18.420 19.588 -1.168 RESID 142 (A): H 7.772 7.772 7.087 0.685 N HA C CA CB H RESID 4 (I): -3.035 0.499 ----- -3.925 1.007 -1.273 RESID 5 (Q): -1.481 0.040 ----- -0.421 0.208 -1.150 RESID 6 (G): 2.027 ----- ----- 1.573 ----- -0.060 RESID 7 (I): -3.316 -0.034 ----- 0.881 -0.200 -0.837 RESID 8 (K): 1.409 0.169 ----- 0.893 -1.499 -0.295 RESID 9 (L): -0.600 0.389 ----- -1.175 -0.459 0.025 RESID 10 (V): -7.378 0.745 ----- -1.381 2.099 0.568 RESID 11 (K): -7.165 0.280 ----- -0.406 2.103 -0.819 RESID 12 (K): -3.857 1.072 ----- -0.566 0.993 0.862 RESID 13 (N): -1.726 0.021 ----- -1.424 0.308 -0.778 RESID 14 (R): -1.753 -0.054 ----- 0.967 -0.617 0.635 RESID 15 (C): 0.845 -0.261 ----- 2.816 -2.513 -0.051 RESID 16 (E): 2.352 -0.184 ----- -0.025 -0.612 0.105 RESID 17 (V): -0.560 0.059 ----- -0.776 -0.032 0.135 RESID 18 (N): -1.291 0.367 ----- -0.504 0.517 0.057 RESID 19 (A): 2.229 -0.225 ----- 1.538 0.553 1.091 RESID 20 (N): -2.581 -0.273 ----- -0.553 -1.516 0.077 RESID 21 (E): -1.096 -0.254 ----- -0.114 0.433 -0.599 RESID 22 (A): -2.472 -0.116 ----- 0.107 0.603 0.060 RESID 23 (L): -3.255 -0.117 ----- -1.096 -0.824 0.151 RESID 24 (K): 5.968 0.022 ----- ----- ----- -0.774 RESID 25 (D): ----- -0.071 ----- -1.820 ----- ----- RESID 27 (D): ----- 0.303 ----- 1.907 2.761 ----- RESID 28 (I): 1.774 0.085 ----- -0.941 -1.597 0.244 RESID 29 (I): 4.648 -0.274 ----- -1.731 -2.613 -0.051 RESID 30 (G): 0.475 ----- ----- -0.262 ----- -0.212 RESID 31 (F): -0.539 0.665 ----- -0.008 0.722 0.260 RESID 32 (Y): -0.159 1.180 ----- -3.207 ----- 0.552 RESID 33 (F): 2.143 0.770 ----- 0.439 -0.932 1.364 RESID 34 (S): -6.495 0.738 ----- ----- 2.757 -0.813 RESID 35 (A): -7.715 0.297 ----- -0.348 5.199 -0.940 RESID 36 (H): 1.836 -1.595 ----- 2.034 2.511 1.283 RESID 37 (W): -9.865 0.020 ----- -3.147 0.371 -1.104 RESID 38 (C): 6.517 1.340 ----- -2.119 2.814 -0.242 RESID 42 (R): ----- -0.210 ----- 1.963 -1.185 ----- RESID 43 (G): 15.911 ----- ----- 1.104 ----- -0.840 RESID 44 (F): -0.458 0.089 ----- -0.906 -0.134 -0.265 RESID 45 (T): -1.359 -0.656 ----- 0.327 0.320 -0.336 RESID 46 (P): ----- 0.165 ----- 0.367 0.230 ----- RESID 47 (I): -0.702 -0.071 ----- -1.067 -0.055 -1.540 RESID 48 (L): 1.053 -0.425 ----- -0.826 0.176 -0.578 RESID 49 (A): 0.657 0.104 ----- 1.072 -0.598 0.526 RESID 50 (D): 1.379 -0.134 ----- 0.923 -0.462 0.328 RESID 51 (M): -0.121 -0.291 ----- 1.162 -0.763 -0.131 RESID 52 (Y): 1.551 -0.539 ----- 2.299 3.200 -0.129 RESID 53 (S): -4.509 0.474 ----- -0.609 -0.115 0.364 RESID 54 (E): -1.501 0.012 ----- 0.182 -0.176 -0.316 RESID 55 (L): -1.009 -0.017 ----- -0.179 -1.153 -0.492 RESID 56 (V): 0.254 0.222 ----- -0.919 0.575 0.258 RESID 57 (D): 2.046 0.165 ----- -0.004 -0.477 0.131 RESID 58 (D): 2.072 0.225 ----- 0.064 1.065 -0.050 RESID 59 (S): -1.544 -0.076 ----- -0.902 -0.881 -0.224 RESID 60 (A): 0.183 0.012 ----- -1.992 -0.137 -0.475 RESID 61 (P): ----- 0.480 ----- -1.326 -1.482 ----- RESID 62 (F): 12.969 1.259 ----- -1.566 3.126 0.478 RESID 63 (E): 5.502 3.025 ----- 0.263 1.983 -0.643 RESID 64 (I): 2.858 -0.128 ----- -2.762 -1.344 1.460 RESID 65 (I): -1.870 -0.246 ----- 1.426 1.559 -0.193 RESID 66 (F): 3.467 0.559 ----- -3.846 0.890 1.407 RESID 67 (V): 9.251 -0.703 ----- 1.207 -2.487 1.484 RESID 68 (S): 9.684 0.169 ----- -0.303 1.091 0.243 RESID 69 (S): 6.129 0.898 ----- -2.113 -0.048 -0.402 RESID 70 (D): -2.889 -0.201 ----- 3.800 2.482 0.414 RESID 71 (R): 3.240 2.084 ----- 1.002 1.799 1.880 RESID 72 (S): -5.257 0.159 ----- -0.180 3.138 -0.180 RESID 73 (E): -1.732 -0.381 ----- -0.381 0.389 0.131 RESID 74 (D): 0.584 0.268 ----- 1.071 0.254 -0.069 RESID 75 (D): 1.280 -0.064 ----- 1.510 2.197 -0.009 RESID 76 (M): 1.101 0.090 ----- 0.421 -0.656 0.181 RESID 77 (F): 0.218 0.010 ----- 4.988 1.572 0.606 RESID 78 (Q): 0.809 -0.117 ----- 0.553 -0.130 0.310 RESID 79 (Y): -0.806 -0.569 ----- -4.490 -1.309 0.333 RESID 80 (M): -2.885 -1.248 ----- 0.390 1.506 0.107 RESID 81 (M): -1.559 -0.228 ----- -0.253 -0.578 0.301 RESID 82 (E): 0.972 0.015 ----- 0.838 1.287 0.034 RESID 83 (S): -1.008 0.276 ----- -0.455 3.446 0.436 RESID 84 (H): -3.475 -0.437 ----- 1.563 0.093 0.427 RESID 85 (G): ----- ----- ----- -0.421 ----- ----- RESID 86 (D): -2.549 -0.102 ----- 0.174 -0.230 0.223 RESID 87 (W): -0.859 0.200 ----- -2.626 -3.328 -0.303 RESID 88 (L): 0.361 0.549 ----- -0.401 0.678 -0.234 RESID 89 (A): -1.632 0.458 ----- 0.266 1.529 0.844 RESID 90 (I): -3.600 0.168 ----- -0.240 1.721 -0.708 RESID 91 (P): ----- -0.223 ----- 1.274 0.254 ----- RESID 92 (Y): 6.338 -0.255 ----- 0.658 1.626 0.641 RESID 93 (R): 5.074 -0.885 ----- 1.617 -1.651 1.646 RESID 94 (S): -4.054 -0.260 ----- 2.447 3.938 -0.927 RESID 95 (G): ----- ----- ----- -0.227 ----- ----- RESID 96 (P): ----- 0.145 ----- 0.699 0.617 ----- RESID 97 (A): -0.712 -0.492 ----- 0.485 -1.237 -1.676 RESID 98 (S): 0.379 -0.121 ----- -0.434 -0.546 -0.419 RESID 99 (N): 1.424 -0.233 ----- -0.514 -1.028 0.349 RESID 100 (V): 0.022 -0.439 ----- -0.704 0.484 0.845 RESID 101 (T): 0.574 0.100 ----- 0.471 0.667 -0.408 RESID 102 (A): -1.901 -0.054 ----- -0.063 -0.112 -0.899 RESID 103 (K): 0.410 -0.400 ----- -0.016 -0.606 -0.065 RESID 104 (Y): -4.928 0.199 ----- -1.092 -0.511 -0.941 RESID 105 (G): 2.154 ----- ----- 2.006 ----- -0.032 RESID 106 (I): -4.147 -0.290 ----- -2.838 -2.111 -0.629 RESID 107 (T): ----- -0.106 ----- -1.064 0.243 ----- RESID 108 (G): 0.338 ----- ----- 0.701 ----- -0.366 RESID 109 (I): -6.346 0.270 ----- 0.142 3.825 0.185 RESID 110 (P): ----- 0.338 ----- -0.860 3.616 ----- RESID 111 (A): -3.237 -0.031 ----- -0.086 0.472 0.279 RESID 112 (L): 2.700 0.497 ----- 0.184 -0.331 0.886 RESID 113 (V): 3.450 -0.150 ----- 1.019 0.738 0.228 RESID 114 (I): -0.993 -0.128 ----- -0.862 -3.174 0.918 RESID 115 (V): 0.532 0.041 ----- 0.156 0.279 0.408 RESID 116 (K): -3.217 0.350 ----- -0.016 1.054 -0.319 RESID 117 (K): -4.174 -0.148 ----- 0.405 -0.542 -0.731 RESID 118 (D): -2.697 -0.165 ----- -1.171 -0.773 -0.750 RESID 119 (G): 2.843 ----- ----- 0.007 ----- 0.465 RESID 120 (T): 4.840 -0.432 ----- 3.090 -0.861 1.050 RESID 121 (L): 1.595 -0.129 ----- 1.085 0.111 -0.011 RESID 122 (I): 1.965 -0.235 ----- 1.989 -1.582 0.777 RESID 123 (S): -6.140 -0.068 ----- -0.763 -0.076 0.195 RESID 124 (M): 0.659 0.477 ----- -3.101 -1.049 0.635 RESID 125 (N): 2.750 0.612 ----- -1.593 1.167 0.070 RESID 126 (G): -1.204 ----- ----- 1.443 ----- -1.161 RESID 127 (R): -1.649 -0.360 ----- -0.311 0.041 0.552 RESID 128 (G): -0.196 ----- ----- -0.198 ----- -1.156 RESID 129 (E): -0.056 -0.134 ----- 0.633 -0.186 0.599 RESID 130 (V): -1.254 0.141 ----- 0.983 0.372 -0.091 RESID 131 (Q): 0.442 0.009 ----- 1.153 0.279 -0.009 RESID 132 (S): -4.721 0.064 ----- -0.319 -0.029 -0.072 RESID 133 (L): -1.844 -0.052 ----- 0.304 1.866 0.260 RESID 134 (G): 4.703 ----- ----- -0.909 ----- 0.316 RESID 135 (P): ----- -0.083 ----- 0.890 0.361 ----- RESID 136 (R): -2.066 -0.255 ----- -0.087 -0.887 -0.496 RESID 137 (A): -0.391 -0.729 ----- -0.002 -0.188 -0.157 RESID 138 (F): -5.951 -0.514 ----- 0.197 1.205 -0.938 RESID 139 (Q): -3.418 -0.180 ----- -0.854 -1.196 -0.839 RESID 140 (N): -2.016 -0.207 ----- -0.640 -0.904 -1.518 RESID 141 (W): 1.657 0.025 ----- -1.863 0.044 -0.900 RESID 142 (A): 0.925 -0.404 ----- 1.948 -1.168 0.685 DATA CS_STAT_INFO N RMS: 3.803 ppm Count: 123 Average Difference: 0.109 +/- 3.817 ppm DATA CS_STAT_INFO HA RMS: 0.549 ppm Count: 147 Average Difference: -0.055 +/- 0.548 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.466 ppm Count: 134 Average Difference: 0.063 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 122 Average Difference: -0.277 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 123 Average Difference: 0.010 +/- 0.692 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.444 0.179 RESID 3 (F): CA 57.933 57.933 57.950 -0.018 RESID 3 (F): CB 38.383 38.383 38.588 -0.205 RESID 4 (I): N 112.467 112.467 118.822 -6.355 RESID 4 (I): HA 4.450 4.450 3.879 0.571 RESID 4 (I): CA 59.220 59.220 62.993 -3.773 RESID 4 (I): CB 38.837 38.837 37.807 1.030 RESID 4 (I): H 7.069 7.069 8.113 -1.044 RESID 5 (Q): N 120.035 120.035 121.696 -1.661 RESID 5 (Q): HA 4.022 4.022 4.049 -0.027 RESID 5 (Q): CA 57.379 57.379 57.251 0.128 RESID 5 (Q): CB 28.378 28.378 28.138 0.240 RESID 5 (Q): H 7.269 7.269 8.225 -0.956 RESID 6 (G): N 111.913 111.913 110.638 1.275 RESID 6 (G): CA 46.222 46.222 44.725 1.497 RESID 6 (G): H 8.616 8.616 8.927 -0.311 RESID 7 (I): N 114.203 114.203 114.584 -0.381 RESID 7 (I): HA 4.692 4.692 4.650 0.042 RESID 7 (I): CA 60.192 60.192 58.899 1.293 RESID 7 (I): CB 39.846 39.846 39.725 0.121 RESID 7 (I): H 7.209 7.209 7.399 -0.190 RESID 8 (K): N 120.089 120.089 118.223 1.866 RESID 8 (K): HA 4.835 4.835 4.874 -0.039 RESID 8 (K): CA 55.430 55.430 56.099 -0.669 RESID 8 (K): CB 33.160 33.160 33.155 0.005 RESID 8 (K): H 8.000 8.000 8.257 -0.257 RESID 9 (L): N 120.612 120.612 118.262 2.350 RESID 9 (L): HA 4.935 4.935 4.528 0.407 RESID 9 (L): CA 52.867 52.867 54.608 -1.740 RESID 9 (L): CB 44.827 44.827 47.645 -2.818 RESID 9 (L): H 8.624 8.624 8.647 -0.023 RESID 10 (V): N 113.845 113.845 122.699 -8.854 RESID 10 (V): HA 5.527 5.527 4.804 0.723 RESID 10 (V): CA 59.176 59.176 60.191 -1.015 RESID 10 (V): CB 36.182 36.182 33.395 2.787 RESID 10 (V): H 9.139 9.139 8.788 0.351 RESID 11 (K): N 119.776 119.776 127.458 -7.682 RESID 11 (K): HA 4.836 4.836 4.541 0.295 RESID 11 (K): CA 54.883 54.883 56.310 -1.427 RESID 11 (K): CB 34.935 34.935 32.686 2.249 RESID 11 (K): H 7.814 7.814 8.660 -0.846 RESID 12 (K): N 118.274 118.274 122.805 -4.531 RESID 12 (K): HA 4.404 4.404 3.930 0.474 RESID 12 (K): CA 58.682 58.682 58.840 -0.158 RESID 12 (K): CB 32.850 32.850 31.835 1.015 RESID 12 (K): H 9.552 9.552 8.184 1.368 RESID 13 (N): N 114.092 114.092 116.454 -2.362 RESID 13 (N): HA 4.487 4.487 4.551 -0.064 RESID 13 (N): CA 51.666 51.666 53.356 -1.690 RESID 13 (N): CB 37.336 37.336 37.287 0.049 RESID 13 (N): H 7.205 7.205 8.153 -0.948 RESID 14 (R): N 111.154 111.154 114.899 -3.745 RESID 14 (R): HA 3.413 3.413 3.515 -0.102 RESID 14 (R): CA 58.275 58.275 57.156 1.119 RESID 14 (R): CB 26.937 26.937 28.422 -1.485 RESID 14 (R): H 8.282 8.282 7.995 0.287 RESID 15 (C): N 118.810 118.810 117.507 1.303 RESID 15 (C): HA 4.274 4.274 4.478 -0.204 RESID 15 (C): CA 60.224 60.224 57.349 2.875 RESID 15 (C): CB 27.713 27.713 30.285 -2.572 RESID 15 (C): H 7.474 7.474 7.531 -0.057 RESID 16 (E): N 122.509 122.509 121.819 0.690 RESID 16 (E): HA 5.253 5.253 5.518 -0.265 RESID 16 (E): CA 54.994 54.994 54.504 0.490 RESID 16 (E): CB 32.624 32.624 32.924 -0.300 RESID 16 (E): H 8.453 8.453 8.097 0.356 RESID 17 (V): N 117.902 117.902 115.819 2.083 RESID 17 (V): HA 4.522 4.522 4.492 0.030 RESID 17 (V): CA 59.238 59.238 59.625 -0.387 RESID 17 (V): CB 35.254 35.254 35.455 -0.201 RESID 17 (V): H 9.125 9.125 8.875 0.250 RESID 18 (N): N 123.419 123.419 120.060 3.359 RESID 18 (N): HA 4.719 4.719 5.147 -0.428 RESID 18 (N): CA 53.869 53.869 51.764 2.105 RESID 18 (N): CB 39.195 39.195 39.710 -0.515 RESID 18 (N): H 8.961 8.961 8.344 0.617 RESID 19 (A): N 129.850 129.850 129.720 0.130 RESID 19 (A): HA 3.718 3.718 3.867 -0.149 RESID 19 (A): CA 56.346 56.346 55.417 0.929 RESID 19 (A): CB 19.577 19.577 18.789 0.788 RESID 19 (A): H 9.176 9.176 8.441 0.735 RESID 20 (N): N 113.712 113.712 116.039 -2.327 RESID 20 (N): HA 4.152 4.152 4.429 -0.277 RESID 20 (N): CA 55.907 55.907 56.353 -0.446 RESID 20 (N): CB 37.001 37.001 38.697 -1.696 RESID 20 (N): H 8.731 8.731 8.325 0.406 RESID 21 (E): N 117.952 117.952 117.499 0.453 RESID 21 (E): HA 4.128 4.128 4.390 -0.262 RESID 21 (E): CA 58.099 58.099 57.871 0.228 RESID 21 (E): CB 30.190 30.190 29.740 0.450 RESID 21 (E): H 7.289 7.289 8.023 -0.734 RESID 22 (A): N 120.956 120.956 123.793 -2.837 RESID 22 (A): HA 4.111 4.111 4.145 -0.034 RESID 22 (A): CA 54.368 54.368 54.759 -0.391 RESID 22 (A): CB 19.106 19.106 18.745 0.361 RESID 22 (A): H 8.337 8.337 8.376 -0.039 RESID 23 (L): N 112.581 112.581 118.472 -5.891 RESID 23 (L): HA 4.309 4.309 4.389 -0.080 RESID 23 (L): CA 53.335 53.335 54.706 -1.371 RESID 23 (L): CB 41.111 41.111 40.631 0.480 RESID 23 (L): H 7.716 7.716 7.508 0.208 RESID 24 (K): N 122.640 122.640 119.194 3.446 RESID 24 (K): HA 3.920 3.920 3.732 0.188 RESID 24 (K): H 7.044 7.044 7.663 -0.619 RESID 25 (D): HA 4.160 4.160 4.128 0.031 RESID 25 (D): CA 52.643 52.643 56.264 -3.621 RESID 27 (D): HA 4.881 4.881 4.931 -0.050 RESID 27 (D): CA 55.908 55.908 55.328 0.580 RESID 27 (D): CB 44.256 44.256 44.326 -0.070 RESID 28 (I): N 120.259 120.259 119.179 1.080 RESID 28 (I): HA 4.573 4.573 4.515 0.058 RESID 28 (I): CA 59.769 59.769 60.466 -0.697 RESID 28 (I): CB 41.055 41.055 42.702 -1.647 RESID 28 (I): H 7.934 7.934 7.900 0.034 RESID 29 (I): N 127.457 127.457 121.684 5.773 RESID 29 (I): HA 4.659 4.659 4.833 -0.174 RESID 29 (I): CA 57.773 57.773 59.987 -2.214 RESID 29 (I): CB 40.713 40.713 43.200 -2.487 RESID 29 (I): H 9.065 9.065 9.205 -0.140 RESID 30 (G): N 111.140 111.140 112.107 -0.967 RESID 30 (G): CA 44.064 44.064 43.689 0.375 RESID 30 (G): H 8.562 8.562 8.785 -0.223 RESID 31 (F): N 125.329 125.329 125.842 -0.513 RESID 31 (F): HA 5.069 5.069 4.558 0.511 RESID 31 (F): CA 57.068 57.068 57.454 -0.386 RESID 31 (F): CB 41.092 41.092 40.533 0.559 RESID 31 (F): H 9.470 9.470 9.443 0.027 RESID 32 (Y): N 125.400 125.400 125.949 -0.549 RESID 32 (Y): HA 5.613 5.613 4.920 0.693 RESID 32 (Y): CA 52.968 52.968 56.457 -3.489 RESID 32 (Y): H 8.741 8.741 8.268 0.473 RESID 33 (F): N 129.909 129.909 126.510 3.399 RESID 33 (F): HA 5.192 5.192 4.552 0.640 RESID 33 (F): CA 56.531 56.531 56.784 -0.253 RESID 33 (F): CB 39.000 39.000 40.472 -1.472 RESID 33 (F): H 9.387 9.387 8.458 0.929 RESID 34 (S): N 113.113 113.113 119.837 -6.724 RESID 34 (S): HA 4.879 4.879 4.236 0.643 RESID 34 (S): CB 65.434 65.434 62.659 2.775 RESID 34 (S): H 7.580 7.580 8.516 -0.936 RESID 35 (A): N 123.128 123.128 129.346 -6.218 RESID 35 (A): HA 4.738 4.738 4.342 0.396 RESID 35 (A): CA 52.077 52.077 54.455 -2.378 RESID 35 (A): CB 23.102 23.102 18.637 4.465 RESID 35 (A): H 7.802 7.802 8.614 -0.812 RESID 36 (H): N 122.771 122.771 112.863 9.908 RESID 36 (H): HA 2.823 2.823 4.184 -1.361 RESID 36 (H): CA 57.855 57.855 58.881 -1.026 RESID 36 (H): CB 31.728 31.728 27.319 4.410 RESID 36 (H): H 10.288 10.288 8.309 1.979 RESID 37 (W): N 108.536 108.536 118.348 -9.812 RESID 37 (W): HA 4.223 4.223 4.710 -0.487 RESID 37 (W): CA 54.864 54.864 59.090 -4.226 RESID 37 (W): CB 29.149 29.149 30.176 -1.027 RESID 37 (W): H 6.593 6.593 8.022 -1.429 RESID 38 (C): N 125.838 125.838 118.070 7.768 RESID 38 (C): HA 4.629 4.629 3.408 1.221 RESID 38 (C): CA 56.001 56.001 57.771 -1.770 RESID 38 (C): CB 27.529 27.529 25.644 1.885 RESID 38 (C): H 6.215 6.215 7.051 -0.836 RESID 42 (R): HA 4.105 4.105 4.380 -0.275 RESID 42 (R): CA 59.824 59.824 57.313 2.511 RESID 42 (R): CB 29.910 29.910 30.402 -0.492 RESID 43 (G): N 128.650 128.650 111.357 17.293 RESID 43 (G): CA 45.937 45.937 44.901 1.036 RESID 43 (G): H 7.890 7.890 8.759 -0.869 RESID 44 (F): N 120.767 120.767 122.140 -1.373 RESID 44 (F): HA 4.730 4.730 4.705 0.025 RESID 44 (F): CA 59.866 59.866 58.820 1.046 RESID 44 (F): CB 40.427 40.427 39.900 0.527 RESID 44 (F): H 7.815 7.815 7.926 -0.111 RESID 45 (T): N 115.897 115.897 116.260 -0.363 RESID 45 (T): HA 3.609 3.609 3.482 0.127 RESID 45 (T): CA 69.120 69.120 67.322 1.798 RESID 45 (T): CB 67.356 67.356 65.978 1.378 RESID 45 (T): H 8.500 8.500 8.366 0.134 RESID 46 (P): HA 4.362 4.362 4.382 -0.020 RESID 46 (P): CA 66.061 66.061 65.381 0.680 RESID 46 (P): CB 31.392 31.392 31.081 0.312 RESID 47 (I): N 117.027 117.027 116.098 0.929 RESID 47 (I): HA 3.791 3.791 4.074 -0.283 RESID 47 (I): CA 63.751 63.751 64.245 -0.494 RESID 47 (I): CB 37.475 37.475 38.261 -0.786 RESID 47 (I): H 6.655 6.655 7.356 -0.701 RESID 48 (L): N 122.971 122.971 121.911 1.060 RESID 48 (L): HA 3.786 3.786 4.238 -0.452 RESID 48 (L): CA 56.969 56.969 57.372 -0.403 RESID 48 (L): CB 41.199 41.199 40.764 0.435 RESID 48 (L): H 7.243 7.243 7.212 0.031 RESID 49 (A): N 121.915 121.915 121.232 0.683 RESID 49 (A): HA 4.202 4.202 3.995 0.207 RESID 49 (A): CA 55.975 55.975 54.627 1.348 RESID 49 (A): CB 17.774 17.774 18.279 -0.505 RESID 49 (A): H 9.042 9.042 8.489 0.553 RESID 50 (D): N 120.079 120.079 119.183 0.896 RESID 50 (D): HA 4.427 4.427 4.592 -0.165 RESID 50 (D): CA 57.459 57.459 56.619 0.840 RESID 50 (D): CB 40.472 40.472 41.010 -0.538 RESID 50 (D): H 8.019 8.019 7.691 0.328 RESID 51 (M): N 120.355 120.355 119.970 0.385 RESID 51 (M): HA 3.972 3.972 4.360 -0.388 RESID 51 (M): CA 59.159 59.159 58.156 1.003 RESID 51 (M): CB 31.618 31.618 32.039 -0.421 RESID 51 (M): H 7.631 7.631 7.730 -0.099 RESID 52 (Y): N 120.407 120.407 119.512 0.895 RESID 52 (Y): HA 4.044 4.044 4.764 -0.720 RESID 52 (Y): CA 62.364 62.364 59.328 3.036 RESID 52 (Y): CB 40.451 40.451 37.567 2.884 RESID 52 (Y): H 9.021 9.021 8.938 0.083 RESID 53 (S): N 112.817 112.817 117.249 -4.432 RESID 53 (S): HA 4.027 4.027 3.603 0.424 RESID 53 (S): CA 61.640 61.640 62.013 -0.373 RESID 53 (S): CB 62.744 62.744 62.798 -0.054 RESID 53 (S): H 8.386 8.386 8.087 0.299 RESID 54 (E): N 120.417 120.417 123.170 -2.753 RESID 54 (E): HA 4.016 4.016 4.102 -0.086 RESID 54 (E): CA 59.511 59.511 58.740 0.771 RESID 54 (E): CB 29.338 29.338 28.813 0.525 RESID 54 (E): H 7.375 7.375 7.817 -0.442 RESID 55 (L): N 119.441 119.441 120.717 -1.276 RESID 55 (L): HA 3.927 3.927 3.898 0.029 RESID 55 (L): CA 57.682 57.682 57.976 -0.294 RESID 55 (L): CB 40.928 40.928 42.138 -1.210 RESID 55 (L): H 7.829 7.829 8.141 -0.312 RESID 56 (V): N 120.577 120.577 118.904 1.673 RESID 56 (V): HA 3.772 3.772 3.733 0.039 RESID 56 (V): CA 66.239 66.239 66.468 -0.229 RESID 56 (V): CB 31.202 31.202 30.725 0.477 RESID 56 (V): H 8.645 8.645 8.450 0.195 RESID 57 (D): N 123.460 123.460 120.415 3.045 RESID 57 (D): HA 4.442 4.442 4.353 0.089 RESID 57 (D): CA 57.111 57.111 57.064 0.047 RESID 57 (D): CB 40.082 40.082 40.770 -0.688 RESID 57 (D): H 7.917 7.917 7.716 0.201 RESID 58 (D): N 118.978 118.978 118.074 0.904 RESID 58 (D): HA 4.840 4.840 4.737 0.103 RESID 58 (D): CA 53.803 53.803 53.562 0.241 RESID 58 (D): CB 41.372 41.372 40.791 0.581 RESID 58 (D): H 7.359 7.359 7.460 -0.101 RESID 59 (S): N 111.821 111.821 112.203 -0.382 RESID 59 (S): HA 4.004 4.004 4.044 -0.040 RESID 59 (S): CA 58.617 58.617 58.913 -0.296 RESID 59 (S): CB 61.189 61.189 62.203 -1.014 RESID 59 (S): H 8.040 8.040 7.973 0.067 RESID 60 (A): N 123.200 123.200 124.082 -0.882 RESID 60 (A): HA 4.349 4.349 4.147 0.202 RESID 60 (A): CA 50.440 50.440 52.494 -2.054 RESID 60 (A): CB 18.541 18.541 18.757 -0.216 RESID 60 (A): H 8.109 8.109 8.512 -0.403 RESID 61 (P): HA 4.978 4.978 4.434 0.544 RESID 61 (P): CA 62.309 62.309 63.825 -1.516 RESID 61 (P): CB 28.792 28.792 29.605 -0.813 RESID 62 (F): N 126.510 126.510 114.201 12.309 RESID 62 (F): HA 6.034 6.034 5.088 0.946 RESID 62 (F): CA 54.489 54.489 55.992 -1.503 RESID 62 (F): CB 44.450 44.450 41.687 2.763 RESID 62 (F): H 8.521 8.521 7.958 0.563 RESID 63 (E): N 126.522 126.522 120.127 6.395 RESID 63 (E): HA 5.024 5.024 2.720 2.304 RESID 63 (E): CA 52.972 52.972 53.463 -0.491 RESID 63 (E): CB 34.988 34.988 33.352 1.636 RESID 63 (E): H 7.775 7.775 8.064 -0.289 RESID 64 (I): N 126.357 126.357 122.787 3.570 RESID 64 (I): HA 4.443 4.443 4.402 0.041 RESID 64 (I): CA 57.264 57.264 60.410 -3.146 RESID 64 (I): CB 38.963 38.963 39.767 -0.804 RESID 64 (I): H 9.279 9.279 8.114 1.165 RESID 65 (I): N 123.874 123.874 126.833 -2.959 RESID 65 (I): HA 4.080 4.080 4.239 -0.159 RESID 65 (I): CA 59.624 59.624 58.908 0.716 RESID 65 (I): CB 39.313 39.313 37.810 1.503 RESID 65 (I): H 8.447 8.447 8.641 -0.194 RESID 66 (F): N 130.454 130.454 127.683 2.771 RESID 66 (F): HA 5.398 5.398 4.674 0.724 RESID 66 (F): CA 54.513 54.513 58.298 -3.785 RESID 66 (F): CB 40.034 40.034 40.051 -0.017 RESID 66 (F): H 9.942 9.942 8.646 1.296 RESID 67 (V): N 130.593 130.593 123.640 6.953 RESID 67 (V): HA 3.930 3.930 4.581 -0.651 RESID 67 (V): CA 60.704 60.704 59.636 1.068 RESID 67 (V): CB 31.645 31.645 34.620 -2.975 RESID 67 (V): H 9.013 9.013 7.665 1.348 RESID 68 (S): N 121.628 121.628 114.676 6.952 RESID 68 (S): HA 4.388 4.388 4.248 0.140 RESID 68 (S): CA 58.545 58.545 58.856 -0.311 RESID 68 (S): CB 65.099 65.099 63.829 1.270 RESID 68 (S): H 8.722 8.722 8.798 -0.076 RESID 69 (S): N 123.847 123.847 120.872 2.975 RESID 69 (S): HA 5.054 5.054 4.381 0.673 RESID 69 (S): CA 58.019 58.019 59.657 -1.638 RESID 69 (S): CB 62.658 62.658 62.279 0.379 RESID 69 (S): H 8.317 8.317 8.861 -0.544 RESID 70 (D): N 121.367 121.367 120.917 0.450 RESID 70 (D): HA 4.862 4.862 5.003 -0.141 RESID 70 (D): CA 57.500 57.500 54.445 3.055 RESID 70 (D): CB 43.024 43.024 41.233 1.792 RESID 70 (D): H 9.394 9.394 8.850 0.544 RESID 71 (R): N 119.732 119.732 117.305 2.427 RESID 71 (R): HA 4.189 4.189 2.023 2.166 RESID 71 (R): CA 57.946 57.946 57.017 0.929 RESID 71 (R): CB 30.408 30.408 29.259 1.149 RESID 71 (R): H 9.984 9.984 8.141 1.843 RESID 72 (S): N 109.111 109.111 113.326 -4.215 RESID 72 (S): HA 4.341 4.341 4.149 0.192 RESID 72 (S): CA 57.149 57.149 57.443 -0.294 RESID 72 (S): CB 65.998 65.998 62.548 3.450 RESID 72 (S): H 7.284 7.284 7.496 -0.212 RESID 73 (E): N 124.185 124.185 124.899 -0.714 RESID 73 (E): HA 2.976 2.976 3.351 -0.375 RESID 73 (E): CA 59.207 59.207 59.270 -0.063 RESID 73 (E): CB 30.047 30.047 29.297 0.750 RESID 73 (E): H 8.626 8.626 8.567 0.059 RESID 74 (D): N 117.913 117.913 119.535 -1.622 RESID 74 (D): HA 4.458 4.458 4.339 0.119 RESID 74 (D): CA 57.830 57.830 56.600 1.230 RESID 74 (D): CB 40.244 40.244 40.187 0.057 RESID 74 (D): H 8.207 8.207 8.106 0.101 RESID 75 (D): N 120.112 120.112 119.011 1.101 RESID 75 (D): HA 4.262 4.262 4.408 -0.146 RESID 75 (D): CA 57.515 57.515 56.672 0.842 RESID 75 (D): CB 41.136 41.136 39.956 1.180 RESID 75 (D): H 7.859 7.859 8.371 -0.512 RESID 76 (M): N 121.229 121.229 119.931 1.298 RESID 76 (M): HA 4.355 4.355 3.877 0.478 RESID 76 (M): CA 59.524 59.524 58.846 0.678 RESID 76 (M): CB 31.829 31.829 32.290 -0.461 RESID 76 (M): H 7.635 7.635 7.647 -0.012 RESID 77 (F): N 116.424 116.424 116.099 0.325 RESID 77 (F): HA 4.254 4.254 4.300 -0.046 RESID 77 (F): CA 63.403 63.403 58.032 5.371 RESID 77 (F): CB 38.677 38.677 36.942 1.735 RESID 77 (F): H 7.809 7.809 6.932 0.877 RESID 78 (Q): N 121.132 121.132 119.932 1.200 RESID 78 (Q): HA 4.001 4.001 4.133 -0.132 RESID 78 (Q): CA 59.255 59.255 59.034 0.221 RESID 78 (Q): CB 27.991 27.991 28.392 -0.401 RESID 78 (Q): H 8.378 8.378 8.446 -0.068 RESID 79 (Y): N 120.392 120.392 120.564 -0.172 RESID 79 (Y): HA 4.251 4.251 4.354 -0.103 RESID 79 (Y): CA 56.748 56.748 61.974 -5.226 RESID 79 (Y): CB 37.493 37.493 38.590 -1.097 RESID 79 (Y): H 8.211 8.211 8.170 0.041 RESID 80 (M): N 116.007 116.007 118.270 -2.263 RESID 80 (M): HA 3.102 3.102 4.596 -1.494 RESID 80 (M): CA 59.245 59.245 58.459 0.785 RESID 80 (M): CB 34.241 34.241 33.495 0.746 RESID 80 (M): H 7.858 7.858 7.851 0.007 RESID 81 (M): N 115.868 115.868 115.836 0.032 RESID 81 (M): HA 4.026 4.026 4.120 -0.094 RESID 81 (M): CA 57.124 57.124 57.163 -0.040 RESID 81 (M): CB 31.568 31.568 32.188 -0.619 RESID 81 (M): H 8.344 8.344 7.801 0.543 RESID 82 (E): N 119.568 119.568 118.721 0.847 RESID 82 (E): HA 4.081 4.081 3.987 0.094 RESID 82 (E): CA 59.506 59.506 58.648 0.858 RESID 82 (E): CB 31.068 31.068 29.888 1.180 RESID 82 (E): H 8.174 8.174 8.062 0.112 RESID 83 (S): N 106.148 106.148 108.026 -1.878 RESID 83 (S): HA 4.723 4.723 4.396 0.327 RESID 83 (S): CA 58.177 58.177 58.158 0.019 RESID 83 (S): CB 66.549 66.549 63.958 2.591 RESID 83 (S): H 7.883 7.883 7.441 0.442 RESID 84 (H): N 119.993 119.993 121.275 -1.282 RESID 84 (H): HA 3.766 3.766 4.135 -0.369 RESID 84 (H): CA 57.834 57.834 55.306 2.528 RESID 84 (H): CB 30.971 30.971 29.493 1.478 RESID 84 (H): H 7.732 7.732 6.784 0.948 RESID 85 (G): CA 44.663 44.663 44.948 -0.285 RESID 86 (D): N 121.042 121.042 123.222 -2.180 RESID 86 (D): HA 4.701 4.701 4.699 0.002 RESID 86 (D): CA 53.352 53.352 52.900 0.452 RESID 86 (D): CB 38.923 38.923 39.722 -0.799 RESID 86 (D): H 8.616 8.616 7.934 0.682 RESID 87 (W): N 118.463 118.463 118.994 -0.531 RESID 87 (W): HA 5.075 5.075 4.727 0.348 RESID 87 (W): CA 54.955 54.955 57.967 -3.012 RESID 87 (W): CB 27.092 27.092 30.157 -3.064 RESID 87 (W): H 7.293 7.293 7.413 -0.120 RESID 88 (L): N 117.483 117.483 116.097 1.386 RESID 88 (L): HA 5.205 5.205 4.839 0.366 RESID 88 (L): CA 53.637 53.637 52.681 0.957 RESID 88 (L): CB 46.927 46.927 43.564 3.363 RESID 88 (L): H 7.857 7.857 8.448 -0.591 RESID 89 (A): N 119.521 119.521 121.352 -1.831 RESID 89 (A): HA 5.492 5.492 4.857 0.635 RESID 89 (A): CA 51.070 51.070 51.167 -0.097 RESID 89 (A): CB 23.184 23.184 22.427 0.757 RESID 89 (A): H 9.062 9.062 8.042 1.020 RESID 90 (I): N 121.459 121.459 124.499 -3.040 RESID 90 (I): HA 4.367 4.367 4.343 0.024 RESID 90 (I): CA 59.316 59.316 59.238 0.078 RESID 90 (I): CB 39.208 39.208 37.973 1.235 RESID 90 (I): H 7.955 7.955 8.113 -0.158 RESID 91 (P): HA 4.192 4.192 4.423 -0.231 RESID 91 (P): CA 64.387 64.387 62.465 1.922 RESID 91 (P): CB 31.901 31.901 31.517 0.384 RESID 92 (Y): N 125.534 125.534 122.605 2.929 RESID 92 (Y): HA 3.849 3.849 4.037 -0.188 RESID 92 (Y): CA 60.635 60.635 59.851 0.784 RESID 92 (Y): CB 39.190 39.190 36.800 2.390 RESID 92 (Y): H 8.882 8.882 8.485 0.397 RESID 93 (R): N 122.924 122.924 118.737 4.187 RESID 93 (R): HA 3.427 3.427 4.250 -0.823 RESID 93 (R): CA 57.434 57.434 56.118 1.316 RESID 93 (R): CB 27.798 27.798 29.179 -1.381 RESID 93 (R): H 8.907 8.907 7.450 1.457 RESID 94 (S): N 112.618 112.618 115.336 -2.718 RESID 94 (S): HA 4.427 4.427 4.645 -0.218 RESID 94 (S): CA 57.839 57.839 55.165 2.674 RESID 94 (S): CB 65.984 65.984 61.950 4.034 RESID 94 (S): H 7.564 7.564 8.320 -0.756 RESID 95 (G): CA 48.202 48.202 48.300 -0.098 RESID 96 (P): HA 4.331 4.331 4.075 0.256 RESID 96 (P): CA 65.763 65.763 65.243 0.520 RESID 96 (P): CB 31.787 31.787 31.187 0.600 RESID 97 (A): N 118.058 118.058 119.726 -1.668 RESID 97 (A): HA 3.840 3.840 4.277 -0.437 RESID 97 (A): CA 55.311 55.311 54.929 0.382 RESID 97 (A): CB 17.730 17.730 18.834 -1.104 RESID 97 (A): H 7.086 7.086 8.709 -1.623 RESID 98 (S): N 116.381 116.381 116.131 0.250 RESID 98 (S): HA 4.070 4.070 4.174 -0.104 RESID 98 (S): CA 61.361 61.361 61.175 0.186 RESID 98 (S): CB 62.183 62.183 63.115 -0.932 RESID 98 (S): H 7.828 7.828 8.656 -0.828 RESID 99 (N): N 121.093 121.093 120.810 0.283 RESID 99 (N): HA 4.197 4.197 4.395 -0.198 RESID 99 (N): CA 55.886 55.886 56.527 -0.641 RESID 99 (N): CB 37.363 37.363 38.347 -0.985 RESID 99 (N): H 8.356 8.356 7.915 0.441 RESID 100 (V): N 119.270 119.270 119.721 -0.451 RESID 100 (V): HA 3.333 3.333 3.684 -0.351 RESID 100 (V): CA 66.160 66.160 66.951 -0.791 RESID 100 (V): CB 31.516 31.516 31.716 -0.200 RESID 100 (V): H 8.296 8.296 7.549 0.747 RESID 101 (T): N 116.662 116.662 116.468 0.194 RESID 101 (T): HA 3.724 3.724 3.970 -0.246 RESID 101 (T): CA 67.133 67.133 66.977 0.156 RESID 101 (T): CB 68.846 68.846 68.700 0.146 RESID 101 (T): H 7.319 7.319 7.886 -0.567 RESID 102 (A): N 120.931 120.931 122.356 -1.425 RESID 102 (A): HA 4.024 4.024 4.146 -0.122 RESID 102 (A): CA 54.125 54.125 54.213 -0.088 RESID 102 (A): CB 18.201 18.201 18.495 -0.294 RESID 102 (A): H 7.539 7.539 8.536 -0.997 RESID 103 (K): N 119.846 119.846 119.168 0.678 RESID 103 (K): HA 3.687 3.687 4.113 -0.426 RESID 103 (K): CA 58.707 58.707 58.478 0.229 RESID 103 (K): CB 32.022 32.022 32.742 -0.720 RESID 103 (K): H 7.896 7.896 8.026 -0.130 RESID 104 (Y): N 112.332 112.332 117.144 -4.812 RESID 104 (Y): HA 4.578 4.578 4.370 0.208 RESID 104 (Y): CA 57.934 57.934 58.901 -0.967 RESID 104 (Y): CB 38.245 38.245 38.655 -0.410 RESID 104 (Y): H 6.948 6.948 7.902 -0.954 RESID 105 (G): N 108.921 108.921 107.770 1.151 RESID 105 (G): CA 47.053 47.053 45.429 1.624 RESID 105 (G): H 7.505 7.505 7.359 0.146 RESID 106 (I): N 117.119 117.119 120.013 -2.894 RESID 106 (I): HA 3.729 3.729 3.932 -0.203 RESID 106 (I): CA 59.402 59.402 62.125 -2.723 RESID 106 (I): CB 35.437 35.437 37.073 -1.636 RESID 106 (I): H 7.119 7.119 7.957 -0.838 RESID 107 (T): HA 4.285 4.285 4.334 -0.049 RESID 107 (T): CA 60.991 60.991 62.416 -1.425 RESID 107 (T): CB 69.799 69.799 69.440 0.359 RESID 108 (G): N 110.872 110.872 110.531 0.341 RESID 108 (G): CA 44.987 44.987 44.166 0.821 RESID 108 (G): H 7.633 7.633 7.860 -0.227 RESID 109 (I): N 112.955 112.955 120.086 -7.131 RESID 109 (I): HA 4.391 4.391 4.154 0.237 RESID 109 (I): CA 58.377 58.377 57.797 0.580 RESID 109 (I): CB 39.976 39.976 36.123 3.853 RESID 109 (I): H 7.735 7.735 7.550 0.185 RESID 110 (P): HA 5.134 5.134 4.766 0.368 RESID 110 (P): CA 61.464 61.464 62.353 -0.889 RESID 110 (P): CB 36.267 36.267 32.779 3.488 RESID 111 (A): N 122.173 122.173 124.998 -2.825 RESID 111 (A): HA 4.641 4.641 4.668 -0.027 RESID 111 (A): CA 51.798 51.798 52.106 -0.308 RESID 111 (A): CB 22.743 22.743 22.005 0.738 RESID 111 (A): H 8.723 8.723 8.393 0.330 RESID 112 (L): N 126.013 126.013 122.964 3.049 RESID 112 (L): HA 5.749 5.749 5.587 0.162 RESID 112 (L): CA 53.943 53.943 53.946 -0.003 RESID 112 (L): CB 44.871 44.871 45.439 -0.568 RESID 112 (L): H 9.376 9.376 8.611 0.765 RESID 113 (V): N 129.217 129.217 125.385 3.832 RESID 113 (V): HA 4.415 4.415 4.652 -0.237 RESID 113 (V): CA 61.503 61.503 60.991 0.512 RESID 113 (V): CB 34.724 34.724 34.678 0.046 RESID 113 (V): H 9.041 9.041 9.379 -0.338 RESID 114 (I): N 127.341 127.341 127.703 -0.362 RESID 114 (I): HA 4.587 4.587 4.628 -0.041 RESID 114 (I): CA 57.496 57.496 58.580 -1.084 RESID 114 (I): CB 35.291 35.291 38.153 -2.862 RESID 114 (I): H 8.931 8.931 8.017 0.914 RESID 115 (V): N 123.619 123.619 121.696 1.923 RESID 115 (V): HA 4.977 4.977 4.972 0.005 RESID 115 (V): CA 59.128 59.128 58.937 0.191 RESID 115 (V): CB 36.184 36.184 35.779 0.404 RESID 115 (V): H 9.395 9.395 9.216 0.179 RESID 116 (K): N 120.342 120.342 123.410 -3.068 RESID 116 (K): HA 4.750 4.750 4.264 0.486 RESID 116 (K): CA 56.252 56.252 56.778 -0.526 RESID 116 (K): CB 34.246 34.246 33.022 1.224 RESID 116 (K): H 8.757 8.757 8.678 0.079 RESID 117 (K): N 120.924 120.924 122.394 -1.470 RESID 117 (K): HA 3.767 3.767 4.065 -0.298 RESID 117 (K): CA 59.716 59.716 59.184 0.531 RESID 117 (K): CB 31.720 31.720 32.029 -0.308 RESID 117 (K): H 7.816 7.816 8.670 -0.854 RESID 118 (D): N 113.398 113.398 116.218 -2.820 RESID 118 (D): HA 4.321 4.321 4.576 -0.255 RESID 118 (D): CA 53.613 53.613 54.096 -0.483 RESID 118 (D): CB 39.919 39.919 41.287 -1.368 RESID 118 (D): H 7.467 7.467 8.153 -0.686 RESID 119 (G): N 109.597 109.597 106.939 2.658 RESID 119 (G): CA 44.876 44.876 45.407 -0.531 RESID 119 (G): H 8.727 8.727 8.130 0.597 RESID 120 (T): N 119.672 119.672 116.405 3.267 RESID 120 (T): HA 3.904 3.904 4.381 -0.477 RESID 120 (T): CA 64.691 64.691 62.267 2.424 RESID 120 (T): CB 68.816 68.816 68.806 0.010 RESID 120 (T): H 8.269 8.269 7.840 0.429 RESID 121 (L): N 129.303 129.303 128.379 0.924 RESID 121 (L): HA 4.136 4.136 4.090 0.046 RESID 121 (L): CA 56.730 56.730 56.070 0.660 RESID 121 (L): CB 42.736 42.736 41.856 0.880 RESID 121 (L): H 8.775 8.775 8.742 0.033 RESID 122 (I): N 126.490 126.490 123.371 3.119 RESID 122 (I): HA 4.104 4.104 4.396 -0.292 RESID 122 (I): CA 62.904 62.904 61.544 1.360 RESID 122 (I): CB 38.394 38.394 40.492 -2.098 RESID 122 (I): H 8.996 8.996 8.004 0.993 RESID 123 (S): N 109.492 109.492 116.155 -6.663 RESID 123 (S): HA 4.682 4.682 4.764 -0.082 RESID 123 (S): CA 56.933 56.933 57.494 -0.561 RESID 123 (S): CB 65.242 65.242 65.252 -0.010 RESID 123 (S): H 7.883 7.883 7.813 0.070 RESID 124 (M): N 125.779 125.779 124.921 0.858 RESID 124 (M): HA 4.802 4.802 4.325 0.477 RESID 124 (M): CA 54.851 54.851 58.164 -3.313 RESID 124 (M): CB 31.795 31.795 32.944 -1.149 RESID 124 (M): H 9.306 9.306 8.541 0.765 RESID 125 (N): N 120.193 120.193 117.583 2.610 RESID 125 (N): HA 5.281 5.281 4.640 0.641 RESID 125 (N): CA 51.599 51.599 52.924 -1.325 RESID 125 (N): CB 38.458 38.458 37.224 1.234 RESID 125 (N): H 8.668 8.668 8.580 0.088 RESID 126 (G): N 107.012 107.012 108.480 -1.468 RESID 126 (G): CA 48.235 48.235 46.940 1.295 RESID 126 (G): H 7.797 7.797 9.015 -1.218 RESID 127 (R): N 120.831 120.831 122.351 -1.520 RESID 127 (R): HA 3.910 3.910 4.119 -0.209 RESID 127 (R): CA 59.246 59.246 59.661 -0.415 RESID 127 (R): CB 29.783 29.783 29.285 0.498 RESID 127 (R): H 8.532 8.532 8.182 0.350 RESID 128 (G): N 106.888 106.888 108.064 -1.176 RESID 128 (G): CA 46.893 46.893 47.117 -0.224 RESID 128 (G): H 7.772 7.772 8.670 -0.898 RESID 129 (E): N 122.097 122.097 122.234 -0.137 RESID 129 (E): HA 4.050 4.050 4.007 0.043 RESID 129 (E): CA 59.847 59.847 59.657 0.189 RESID 129 (E): CB 29.415 29.415 29.489 -0.074 RESID 129 (E): H 8.182 8.182 7.626 0.556 RESID 130 (V): N 119.726 119.726 120.225 -0.499 RESID 130 (V): HA 3.627 3.627 3.532 0.095 RESID 130 (V): CA 66.988 66.988 66.547 0.441 RESID 130 (V): CB 31.900 31.900 31.683 0.217 RESID 130 (V): H 8.694 8.694 8.598 0.096 RESID 131 (Q): N 118.808 118.808 118.460 0.348 RESID 131 (Q): HA 3.985 3.985 4.122 -0.137 RESID 131 (Q): CA 59.851 59.851 58.601 1.250 RESID 131 (Q): CB 28.784 28.784 28.457 0.327 RESID 131 (Q): H 8.431 8.431 8.200 0.231 RESID 132 (S): N 109.979 109.979 114.861 -4.882 RESID 132 (S): HA 4.408 4.408 4.337 0.071 RESID 132 (S): CA 60.679 60.679 61.046 -0.367 RESID 132 (S): CB 64.038 64.038 64.032 0.006 RESID 132 (S): H 7.854 7.854 8.203 -0.349 RESID 133 (L): N 118.698 118.698 119.783 -1.085 RESID 133 (L): HA 4.487 4.487 4.588 -0.101 RESID 133 (L): CA 54.887 54.887 54.504 0.383 RESID 133 (L): CB 44.817 44.817 42.783 2.034 RESID 133 (L): H 8.360 8.360 8.054 0.306 RESID 134 (G): N 112.911 112.911 108.600 4.311 RESID 134 (G): CA 44.954 44.954 46.058 -1.104 RESID 134 (G): H 8.593 8.593 8.368 0.225 RESID 135 (P): HA 4.082 4.082 4.171 -0.089 RESID 135 (P): CA 65.072 65.072 64.656 0.415 RESID 135 (P): CB 31.842 31.842 31.419 0.422 RESID 136 (R): N 117.221 117.221 118.963 -1.742 RESID 136 (R): HA 3.993 3.993 4.338 -0.345 RESID 136 (R): CA 57.940 57.940 57.508 0.431 RESID 136 (R): CB 28.873 28.873 29.729 -0.856 RESID 136 (R): H 7.372 7.372 8.019 -0.647 RESID 137 (A): N 122.743 122.743 123.793 -1.050 RESID 137 (A): HA 3.297 3.297 4.031 -0.734 RESID 137 (A): CA 54.266 54.266 54.464 -0.198 RESID 137 (A): CB 17.601 17.601 17.891 -0.290 RESID 137 (A): H 7.977 7.977 8.335 -0.358 RESID 138 (F): N 113.225 113.225 118.864 -5.639 RESID 138 (F): HA 3.412 3.412 3.985 -0.573 RESID 138 (F): CA 60.876 60.876 60.376 0.500 RESID 138 (F): CB 39.989 39.989 38.690 1.299 RESID 138 (F): H 6.594 6.594 7.611 -1.017 RESID 139 (Q): N 114.760 114.760 117.966 -3.206 RESID 139 (Q): HA 3.663 3.663 3.530 0.133 RESID 139 (Q): CA 58.134 58.134 58.864 -0.730 RESID 139 (Q): CB 27.627 27.627 28.721 -1.093 RESID 139 (Q): H 6.994 6.994 7.644 -0.650 RESID 140 (N): N 115.701 115.701 117.896 -2.195 RESID 140 (N): HA 4.297 4.297 4.484 -0.187 RESID 140 (N): CA 55.090 55.090 55.367 -0.277 RESID 140 (N): CB 37.213 37.213 38.374 -1.161 RESID 140 (N): H 6.664 6.664 8.141 -1.477 RESID 141 (W): N 121.066 121.066 119.740 1.326 RESID 141 (W): HA 4.417 4.417 4.460 -0.043 RESID 141 (W): CA 57.380 57.380 59.875 -2.495 RESID 141 (W): CB 28.675 28.675 29.014 -0.339 RESID 141 (W): H 7.326 7.326 8.297 -0.971 RESID 142 (A): N 117.032 117.032 116.764 0.268 RESID 142 (A): HA 3.925 3.925 4.419 -0.494 RESID 142 (A): CA 52.776 52.776 50.689 2.087 RESID 142 (A): CB 18.420 18.420 19.448 -1.028 RESID 142 (A): H 7.772 7.772 7.237 0.535 N HA C CA CB H RESID 4 (I): -6.355 0.571 ----- -3.773 1.030 -1.044 RESID 5 (Q): -1.661 -0.027 ----- 0.128 0.240 -0.956 RESID 6 (G): 1.275 ----- ----- 1.497 ----- -0.311 RESID 7 (I): -0.381 0.042 ----- 1.293 0.121 -0.190 RESID 8 (K): 1.866 -0.039 ----- -0.669 0.005 -0.257 RESID 9 (L): 2.350 0.407 ----- -1.740 -2.818 -0.023 RESID 10 (V): -8.854 0.723 ----- -1.015 2.787 0.351 RESID 11 (K): -7.682 0.295 ----- -1.427 2.249 -0.846 RESID 12 (K): -4.531 0.474 ----- -0.158 1.015 1.368 RESID 13 (N): -2.362 -0.064 ----- -1.690 0.049 -0.948 RESID 14 (R): -3.745 -0.102 ----- 1.119 -1.485 0.287 RESID 15 (C): 1.303 -0.204 ----- 2.875 -2.572 -0.057 RESID 16 (E): 0.690 -0.265 ----- 0.490 -0.300 0.356 RESID 17 (V): 2.083 0.030 ----- -0.387 -0.201 0.250 RESID 18 (N): 3.359 -0.428 ----- 2.105 -0.515 0.617 RESID 19 (A): 0.130 -0.149 ----- 0.929 0.788 0.735 RESID 20 (N): -2.327 -0.277 ----- -0.446 -1.696 0.406 RESID 21 (E): 0.453 -0.262 ----- 0.228 0.450 -0.734 RESID 22 (A): -2.837 -0.034 ----- -0.391 0.361 -0.039 RESID 23 (L): -5.891 -0.080 ----- -1.371 0.480 0.208 RESID 24 (K): 3.446 0.188 ----- ----- ----- -0.619 RESID 25 (D): ----- 0.031 ----- -3.621 ----- ----- RESID 27 (D): ----- -0.050 ----- 0.580 -0.070 ----- RESID 28 (I): 1.080 0.058 ----- -0.697 -1.647 0.034 RESID 29 (I): 5.773 -0.174 ----- -2.214 -2.487 -0.140 RESID 30 (G): -0.967 ----- ----- 0.375 ----- -0.223 RESID 31 (F): -0.513 0.511 ----- -0.386 0.559 0.027 RESID 32 (Y): -0.549 0.693 ----- -3.489 ----- 0.473 RESID 33 (F): 3.399 0.640 ----- -0.253 -1.472 0.929 RESID 34 (S): -6.724 0.643 ----- ----- 2.775 -0.936 RESID 35 (A): -6.218 0.396 ----- -2.378 4.465 -0.812 RESID 36 (H): 9.908 -1.361 ----- -1.026 4.410 1.979 RESID 37 (W): -9.812 -0.487 ----- -4.226 -1.027 -1.429 RESID 38 (C): 7.768 1.221 ----- -1.770 1.885 -0.836 RESID 42 (R): ----- -0.275 ----- 2.511 -0.492 ----- RESID 43 (G): 17.293 ----- ----- 1.036 ----- -0.869 RESID 44 (F): -1.373 0.025 ----- 1.046 0.527 -0.111 RESID 45 (T): -0.363 0.127 ----- 1.798 1.378 0.134 RESID 46 (P): ----- -0.020 ----- 0.680 0.312 ----- RESID 47 (I): 0.929 -0.283 ----- -0.494 -0.786 -0.701 RESID 48 (L): 1.060 -0.452 ----- -0.403 0.435 0.031 RESID 49 (A): 0.683 0.207 ----- 1.348 -0.505 0.553 RESID 50 (D): 0.896 -0.165 ----- 0.840 -0.538 0.328 RESID 51 (M): 0.385 -0.388 ----- 1.003 -0.421 -0.099 RESID 52 (Y): 0.895 -0.720 ----- 3.036 2.884 0.083 RESID 53 (S): -4.432 0.424 ----- -0.373 -0.054 0.299 RESID 54 (E): -2.753 -0.086 ----- 0.771 0.525 -0.442 RESID 55 (L): -1.276 0.029 ----- -0.294 -1.210 -0.312 RESID 56 (V): 1.673 0.039 ----- -0.229 0.477 0.195 RESID 57 (D): 3.045 0.089 ----- 0.047 -0.688 0.201 RESID 58 (D): 0.904 0.103 ----- 0.241 0.581 -0.101 RESID 59 (S): -0.382 -0.040 ----- -0.296 -1.014 0.067 RESID 60 (A): -0.882 0.202 ----- -2.054 -0.216 -0.403 RESID 61 (P): ----- 0.544 ----- -1.516 -0.813 ----- RESID 62 (F): 12.309 0.946 ----- -1.503 2.763 0.563 RESID 63 (E): 6.395 2.304 ----- -0.491 1.636 -0.289 RESID 64 (I): 3.570 0.041 ----- -3.146 -0.804 1.165 RESID 65 (I): -2.959 -0.159 ----- 0.716 1.503 -0.194 RESID 66 (F): 2.771 0.724 ----- -3.785 -0.017 1.296 RESID 67 (V): 6.953 -0.651 ----- 1.068 -2.975 1.348 RESID 68 (S): 6.952 0.140 ----- -0.311 1.270 -0.076 RESID 69 (S): 2.975 0.673 ----- -1.638 0.379 -0.544 RESID 70 (D): 0.450 -0.141 ----- 3.055 1.792 0.544 RESID 71 (R): 2.427 2.166 ----- 0.929 1.149 1.843 RESID 72 (S): -4.215 0.192 ----- -0.294 3.450 -0.212 RESID 73 (E): -0.714 -0.375 ----- -0.063 0.750 0.059 RESID 74 (D): -1.622 0.119 ----- 1.230 0.057 0.101 RESID 75 (D): 1.101 -0.146 ----- 0.842 1.180 -0.512 RESID 76 (M): 1.298 0.478 ----- 0.678 -0.461 -0.012 RESID 77 (F): 0.325 -0.046 ----- 5.371 1.735 0.877 RESID 78 (Q): 1.200 -0.132 ----- 0.221 -0.401 -0.068 RESID 79 (Y): -0.172 -0.103 ----- -5.226 -1.097 0.041 RESID 80 (M): -2.263 -1.494 ----- 0.785 0.746 0.007 RESID 81 (M): 0.032 -0.094 ----- -0.040 -0.619 0.543 RESID 82 (E): 0.847 0.094 ----- 0.858 1.180 0.112 RESID 83 (S): -1.878 0.327 ----- 0.019 2.591 0.442 RESID 84 (H): -1.282 -0.369 ----- 2.528 1.478 0.948 RESID 85 (G): ----- ----- ----- -0.285 ----- ----- RESID 86 (D): -2.180 0.002 ----- 0.452 -0.799 0.682 RESID 87 (W): -0.531 0.348 ----- -3.012 -3.064 -0.120 RESID 88 (L): 1.386 0.366 ----- 0.957 3.363 -0.591 RESID 89 (A): -1.831 0.635 ----- -0.097 0.757 1.020 RESID 90 (I): -3.040 0.024 ----- 0.078 1.235 -0.158 RESID 91 (P): ----- -0.231 ----- 1.922 0.384 ----- RESID 92 (Y): 2.929 -0.188 ----- 0.784 2.390 0.397 RESID 93 (R): 4.187 -0.823 ----- 1.316 -1.381 1.457 RESID 94 (S): -2.718 -0.218 ----- 2.674 4.034 -0.756 RESID 95 (G): ----- ----- ----- -0.098 ----- ----- RESID 96 (P): ----- 0.256 ----- 0.520 0.600 ----- RESID 97 (A): -1.668 -0.437 ----- 0.382 -1.104 -1.623 RESID 98 (S): 0.250 -0.104 ----- 0.186 -0.932 -0.828 RESID 99 (N): 0.283 -0.198 ----- -0.641 -0.985 0.441 RESID 100 (V): -0.451 -0.351 ----- -0.791 -0.200 0.747 RESID 101 (T): 0.194 -0.246 ----- 0.156 0.146 -0.567 RESID 102 (A): -1.425 -0.122 ----- -0.088 -0.294 -0.997 RESID 103 (K): 0.678 -0.426 ----- 0.229 -0.720 -0.130 RESID 104 (Y): -4.812 0.208 ----- -0.967 -0.410 -0.954 RESID 105 (G): 1.151 ----- ----- 1.624 ----- 0.146 RESID 106 (I): -2.894 -0.203 ----- -2.723 -1.636 -0.838 RESID 107 (T): ----- -0.049 ----- -1.425 0.359 ----- RESID 108 (G): 0.341 ----- ----- 0.821 ----- -0.227 RESID 109 (I): -7.131 0.237 ----- 0.580 3.853 0.185 RESID 110 (P): ----- 0.368 ----- -0.889 3.488 ----- RESID 111 (A): -2.825 -0.027 ----- -0.308 0.738 0.330 RESID 112 (L): 3.049 0.162 ----- -0.003 -0.568 0.765 RESID 113 (V): 3.832 -0.237 ----- 0.512 0.046 -0.338 RESID 114 (I): -0.362 -0.041 ----- -1.084 -2.862 0.914 RESID 115 (V): 1.923 0.005 ----- 0.191 0.404 0.179 RESID 116 (K): -3.068 0.486 ----- -0.526 1.224 0.079 RESID 117 (K): -1.470 -0.298 ----- 0.531 -0.308 -0.854 RESID 118 (D): -2.820 -0.255 ----- -0.483 -1.368 -0.686 RESID 119 (G): 2.658 ----- ----- -0.531 ----- 0.597 RESID 120 (T): 3.267 -0.477 ----- 2.424 0.010 0.429 RESID 121 (L): 0.924 0.046 ----- 0.660 0.880 0.033 RESID 122 (I): 3.119 -0.292 ----- 1.360 -2.098 0.993 RESID 123 (S): -6.663 -0.082 ----- -0.561 -0.010 0.070 RESID 124 (M): 0.858 0.477 ----- -3.313 -1.149 0.765 RESID 125 (N): 2.610 0.641 ----- -1.325 1.234 0.088 RESID 126 (G): -1.468 ----- ----- 1.295 ----- -1.218 RESID 127 (R): -1.520 -0.209 ----- -0.415 0.498 0.350 RESID 128 (G): -1.176 ----- ----- -0.224 ----- -0.898 RESID 129 (E): -0.137 0.043 ----- 0.189 -0.074 0.556 RESID 130 (V): -0.499 0.095 ----- 0.441 0.217 0.096 RESID 131 (Q): 0.348 -0.137 ----- 1.250 0.327 0.231 RESID 132 (S): -4.882 0.071 ----- -0.367 0.006 -0.349 RESID 133 (L): -1.085 -0.101 ----- 0.383 2.034 0.306 RESID 134 (G): 4.311 ----- ----- -1.104 ----- 0.225 RESID 135 (P): ----- -0.089 ----- 0.415 0.422 ----- RESID 136 (R): -1.742 -0.345 ----- 0.431 -0.856 -0.647 RESID 137 (A): -1.050 -0.734 ----- -0.198 -0.290 -0.358 RESID 138 (F): -5.639 -0.573 ----- 0.500 1.299 -1.017 RESID 139 (Q): -3.206 0.133 ----- -0.730 -1.093 -0.650 RESID 140 (N): -2.195 -0.187 ----- -0.277 -1.161 -1.477 RESID 141 (W): 1.326 -0.043 ----- -2.495 -0.339 -0.971 RESID 142 (A): 0.268 -0.494 ----- 2.087 -1.028 0.535 DATA CS_STAT_INFO N RMS: 3.819 ppm Count: 123 Average Difference: 0.051 +/- 3.834 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 147 Average Difference: -0.027 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 134 Average Difference: 0.079 +/- 1.563 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 122 Average Difference: -0.246 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 123 Average Difference: 0.001 +/- 0.683 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.751 -0.128 RESID 3 (F): CA 57.933 57.933 57.211 0.722 RESID 3 (F): CB 38.383 38.383 42.118 -3.736 RESID 4 (I): N 112.467 112.467 117.455 -4.988 RESID 4 (I): HA 4.450 4.450 4.045 0.405 RESID 4 (I): CA 59.220 59.220 63.196 -3.976 RESID 4 (I): CB 38.837 38.837 37.839 0.998 RESID 4 (I): H 7.069 7.069 8.544 -1.475 RESID 5 (Q): N 120.035 120.035 121.266 -1.231 RESID 5 (Q): HA 4.022 4.022 4.169 -0.147 RESID 5 (Q): CA 57.379 57.379 57.116 0.263 RESID 5 (Q): CB 28.378 28.378 27.517 0.861 RESID 5 (Q): H 7.269 7.269 8.484 -1.215 RESID 6 (G): N 111.913 111.913 110.569 1.344 RESID 6 (G): CA 46.222 46.222 44.883 1.339 RESID 6 (G): H 8.616 8.616 8.388 0.228 RESID 7 (I): N 114.203 114.203 116.461 -2.258 RESID 7 (I): HA 4.692 4.692 4.752 -0.060 RESID 7 (I): CA 60.192 60.192 59.506 0.686 RESID 7 (I): CB 39.846 39.846 39.578 0.268 RESID 7 (I): H 7.209 7.209 7.674 -0.465 RESID 8 (K): N 120.089 120.089 118.225 1.864 RESID 8 (K): HA 4.835 4.835 5.067 -0.232 RESID 8 (K): CA 55.430 55.430 54.998 0.432 RESID 8 (K): CB 33.160 33.160 34.532 -1.372 RESID 8 (K): H 8.000 8.000 8.124 -0.124 RESID 9 (L): N 120.612 120.612 120.564 0.048 RESID 9 (L): HA 4.935 4.935 4.691 0.244 RESID 9 (L): CA 52.867 52.867 53.318 -0.451 RESID 9 (L): CB 44.827 44.827 44.608 0.218 RESID 9 (L): H 8.624 8.624 8.954 -0.330 RESID 10 (V): N 113.845 113.845 119.912 -6.067 RESID 10 (V): HA 5.527 5.527 4.696 0.831 RESID 10 (V): CA 59.176 59.176 60.912 -1.736 RESID 10 (V): CB 36.182 36.182 33.407 2.775 RESID 10 (V): H 9.139 9.139 8.769 0.370 RESID 11 (K): N 119.776 119.776 127.830 -8.054 RESID 11 (K): HA 4.836 4.836 4.270 0.566 RESID 11 (K): CA 54.883 54.883 56.396 -1.513 RESID 11 (K): CB 34.935 34.935 32.647 2.288 RESID 11 (K): H 7.814 7.814 8.563 -0.749 RESID 12 (K): N 118.274 118.274 121.652 -3.378 RESID 12 (K): HA 4.404 4.404 3.822 0.582 RESID 12 (K): CA 58.682 58.682 58.668 0.014 RESID 12 (K): CB 32.850 32.850 31.387 1.463 RESID 12 (K): H 9.552 9.552 8.511 1.041 RESID 13 (N): N 114.092 114.092 117.630 -3.538 RESID 13 (N): HA 4.487 4.487 4.493 -0.006 RESID 13 (N): CA 51.666 51.666 53.395 -1.729 RESID 13 (N): CB 37.336 37.336 37.788 -0.452 RESID 13 (N): H 7.205 7.205 8.172 -0.967 RESID 14 (R): N 111.154 111.154 116.360 -5.206 RESID 14 (R): HA 3.413 3.413 3.136 0.277 RESID 14 (R): CA 58.275 58.275 57.048 1.227 RESID 14 (R): CB 26.937 26.937 28.490 -1.553 RESID 14 (R): H 8.282 8.282 7.835 0.447 RESID 15 (C): N 118.810 118.810 116.942 1.868 RESID 15 (C): HA 4.274 4.274 4.592 -0.318 RESID 15 (C): CA 60.224 60.224 56.797 3.427 RESID 15 (C): CB 27.713 27.713 30.286 -2.573 RESID 15 (C): H 7.474 7.474 7.525 -0.051 RESID 16 (E): N 122.509 122.509 122.230 0.279 RESID 16 (E): HA 5.253 5.253 5.336 -0.083 RESID 16 (E): CA 54.994 54.994 54.727 0.266 RESID 16 (E): CB 32.624 32.624 32.903 -0.279 RESID 16 (E): H 8.453 8.453 8.290 0.163 RESID 17 (V): N 117.902 117.902 118.199 -0.297 RESID 17 (V): HA 4.522 4.522 4.579 -0.057 RESID 17 (V): CA 59.238 59.238 59.311 -0.073 RESID 17 (V): CB 35.254 35.254 35.834 -0.580 RESID 17 (V): H 9.125 9.125 8.909 0.216 RESID 18 (N): N 123.419 123.419 120.399 3.020 RESID 18 (N): HA 4.719 4.719 5.033 -0.314 RESID 18 (N): CA 53.869 53.869 51.827 2.042 RESID 18 (N): CB 39.195 39.195 37.365 1.829 RESID 18 (N): H 8.961 8.961 8.708 0.253 RESID 19 (A): N 129.850 129.850 130.088 -0.238 RESID 19 (A): HA 3.718 3.718 3.861 -0.143 RESID 19 (A): CA 56.346 56.346 54.865 1.481 RESID 19 (A): CB 19.577 19.577 18.480 1.097 RESID 19 (A): H 9.176 9.176 8.638 0.538 RESID 20 (N): N 113.712 113.712 116.610 -2.898 RESID 20 (N): HA 4.152 4.152 4.421 -0.269 RESID 20 (N): CA 55.907 55.907 56.040 -0.133 RESID 20 (N): CB 37.001 37.001 37.961 -0.960 RESID 20 (N): H 8.731 8.731 8.390 0.341 RESID 21 (E): N 117.952 117.952 117.108 0.844 RESID 21 (E): HA 4.128 4.128 4.400 -0.272 RESID 21 (E): CA 58.099 58.099 57.581 0.518 RESID 21 (E): CB 30.190 30.190 30.253 -0.063 RESID 21 (E): H 7.289 7.289 8.154 -0.865 RESID 22 (A): N 120.956 120.956 123.920 -2.964 RESID 22 (A): HA 4.111 4.111 4.168 -0.057 RESID 22 (A): CA 54.368 54.368 54.898 -0.529 RESID 22 (A): CB 19.106 19.106 18.590 0.516 RESID 22 (A): H 8.337 8.337 8.136 0.201 RESID 23 (L): N 112.581 112.581 118.361 -5.780 RESID 23 (L): HA 4.309 4.309 4.181 0.128 RESID 23 (L): CA 53.335 53.335 54.363 -1.028 RESID 23 (L): CB 41.111 41.111 39.796 1.315 RESID 23 (L): H 7.716 7.716 7.814 -0.098 RESID 24 (K): N 122.640 122.640 120.191 2.449 RESID 24 (K): HA 3.920 3.920 3.727 0.193 RESID 24 (K): H 7.044 7.044 7.648 -0.604 RESID 25 (D): HA 4.160 4.160 4.211 -0.051 RESID 25 (D): CA 52.643 52.643 56.406 -3.763 RESID 27 (D): HA 4.881 4.881 4.890 -0.009 RESID 27 (D): CA 55.908 55.908 55.074 0.834 RESID 27 (D): CB 44.256 44.256 43.654 0.602 RESID 28 (I): N 120.259 120.259 118.702 1.557 RESID 28 (I): HA 4.573 4.573 4.417 0.156 RESID 28 (I): CA 59.769 59.769 60.337 -0.568 RESID 28 (I): CB 41.055 41.055 42.749 -1.694 RESID 28 (I): H 7.934 7.934 7.553 0.382 RESID 29 (I): N 127.457 127.457 121.232 6.225 RESID 29 (I): HA 4.659 4.659 4.940 -0.281 RESID 29 (I): CA 57.773 57.773 57.814 -0.041 RESID 29 (I): CB 40.713 40.713 40.191 0.522 RESID 29 (I): H 9.065 9.065 9.125 -0.060 RESID 30 (G): N 111.140 111.140 109.225 1.915 RESID 30 (G): CA 44.064 44.064 43.576 0.488 RESID 30 (G): H 8.562 8.562 8.572 -0.010 RESID 31 (F): N 125.329 125.329 120.875 4.454 RESID 31 (F): HA 5.069 5.069 4.543 0.526 RESID 31 (F): CA 57.068 57.068 56.924 0.144 RESID 31 (F): CB 41.092 41.092 42.632 -1.540 RESID 31 (F): H 9.470 9.470 8.630 0.840 RESID 32 (Y): N 125.400 125.400 125.269 0.131 RESID 32 (Y): HA 5.613 5.613 4.502 1.111 RESID 32 (Y): CA 52.968 52.968 56.746 -3.778 RESID 32 (Y): H 8.741 8.741 8.146 0.595 RESID 33 (F): N 129.909 129.909 126.342 3.567 RESID 33 (F): HA 5.192 5.192 4.664 0.528 RESID 33 (F): CA 56.531 56.531 56.258 0.273 RESID 33 (F): CB 39.000 39.000 40.136 -1.136 RESID 33 (F): H 9.387 9.387 7.766 1.621 RESID 34 (S): N 113.113 113.113 118.824 -5.711 RESID 34 (S): HA 4.879 4.879 4.326 0.553 RESID 34 (S): CB 65.434 65.434 63.342 2.092 RESID 34 (S): H 7.580 7.580 8.808 -1.228 RESID 35 (A): N 123.128 123.128 129.679 -6.551 RESID 35 (A): HA 4.738 4.738 4.410 0.328 RESID 35 (A): CA 52.077 52.077 52.734 -0.657 RESID 35 (A): CB 23.102 23.102 18.155 4.947 RESID 35 (A): H 7.802 7.802 8.853 -1.051 RESID 36 (H): N 122.771 122.771 122.219 0.552 RESID 36 (H): HA 2.823 2.823 4.576 -1.753 RESID 36 (H): CA 57.855 57.855 55.036 2.818 RESID 36 (H): CB 31.728 31.728 29.596 2.132 RESID 36 (H): H 10.288 10.288 8.853 1.435 RESID 37 (W): N 108.536 108.536 118.123 -9.587 RESID 37 (W): HA 4.223 4.223 3.007 1.216 RESID 37 (W): CA 54.864 54.864 57.928 -3.064 RESID 37 (W): CB 29.149 29.149 28.492 0.657 RESID 37 (W): H 6.593 6.593 7.730 -1.137 RESID 38 (C): N 125.838 125.838 118.788 7.050 RESID 38 (C): HA 4.629 4.629 3.531 1.098 RESID 38 (C): CA 56.001 56.001 57.112 -1.111 RESID 38 (C): CB 27.529 27.529 25.052 2.477 RESID 38 (C): H 6.215 6.215 6.523 -0.308 RESID 42 (R): HA 4.105 4.105 4.675 -0.570 RESID 42 (R): CA 59.824 59.824 58.474 1.350 RESID 42 (R): CB 29.910 29.910 30.832 -0.922 RESID 43 (G): N 128.650 128.650 111.042 17.608 RESID 43 (G): CA 45.937 45.937 44.833 1.104 RESID 43 (G): H 7.890 7.890 8.754 -0.864 RESID 44 (F): N 120.767 120.767 121.910 -1.143 RESID 44 (F): HA 4.730 4.730 4.594 0.136 RESID 44 (F): CA 59.866 59.866 60.559 -0.692 RESID 44 (F): CB 40.427 40.427 40.299 0.128 RESID 44 (F): H 7.815 7.815 7.909 -0.094 RESID 45 (T): N 115.897 115.897 117.782 -1.885 RESID 45 (T): HA 3.609 3.609 4.507 -0.898 RESID 45 (T): CA 69.120 69.120 68.845 0.275 RESID 45 (T): CB 67.356 67.356 66.590 0.766 RESID 45 (T): H 8.500 8.500 8.826 -0.326 RESID 46 (P): HA 4.362 4.362 4.272 0.090 RESID 46 (P): CA 66.061 66.061 65.708 0.353 RESID 46 (P): CB 31.392 31.392 31.101 0.291 RESID 47 (I): N 117.027 117.027 117.461 -0.434 RESID 47 (I): HA 3.791 3.791 3.832 -0.041 RESID 47 (I): CA 63.751 63.751 64.557 -0.806 RESID 47 (I): CB 37.475 37.475 37.623 -0.148 RESID 47 (I): H 6.655 6.655 8.202 -1.547 RESID 48 (L): N 122.971 122.971 122.135 0.836 RESID 48 (L): HA 3.786 3.786 4.235 -0.449 RESID 48 (L): CA 56.969 56.969 57.606 -0.637 RESID 48 (L): CB 41.199 41.199 41.002 0.197 RESID 48 (L): H 7.243 7.243 7.724 -0.481 RESID 49 (A): N 121.915 121.915 121.244 0.671 RESID 49 (A): HA 4.202 4.202 4.063 0.139 RESID 49 (A): CA 55.975 55.975 54.908 1.067 RESID 49 (A): CB 17.774 17.774 18.341 -0.567 RESID 49 (A): H 9.042 9.042 8.648 0.394 RESID 50 (D): N 120.079 120.079 118.534 1.545 RESID 50 (D): HA 4.427 4.427 4.576 -0.149 RESID 50 (D): CA 57.459 57.459 56.900 0.559 RESID 50 (D): CB 40.472 40.472 41.050 -0.578 RESID 50 (D): H 8.019 8.019 7.720 0.299 RESID 51 (M): N 120.355 120.355 120.248 0.107 RESID 51 (M): HA 3.972 3.972 4.226 -0.254 RESID 51 (M): CA 59.159 59.159 59.378 -0.219 RESID 51 (M): CB 31.618 31.618 33.224 -1.606 RESID 51 (M): H 7.631 7.631 7.773 -0.142 RESID 52 (Y): N 120.407 120.407 118.309 2.098 RESID 52 (Y): HA 4.044 4.044 4.544 -0.500 RESID 52 (Y): CA 62.364 62.364 59.428 2.936 RESID 52 (Y): CB 40.451 40.451 37.505 2.946 RESID 52 (Y): H 9.021 9.021 9.161 -0.140 RESID 53 (S): N 112.817 112.817 117.056 -4.239 RESID 53 (S): HA 4.027 4.027 3.549 0.478 RESID 53 (S): CA 61.640 61.640 61.707 -0.067 RESID 53 (S): CB 62.744 62.744 62.855 -0.111 RESID 53 (S): H 8.386 8.386 8.079 0.307 RESID 54 (E): N 120.417 120.417 122.233 -1.816 RESID 54 (E): HA 4.016 4.016 4.022 -0.006 RESID 54 (E): CA 59.511 59.511 59.207 0.304 RESID 54 (E): CB 29.338 29.338 29.458 -0.120 RESID 54 (E): H 7.375 7.375 7.784 -0.409 RESID 55 (L): N 119.441 119.441 120.139 -0.698 RESID 55 (L): HA 3.927 3.927 3.905 0.022 RESID 55 (L): CA 57.682 57.682 57.751 -0.069 RESID 55 (L): CB 40.928 40.928 42.015 -1.087 RESID 55 (L): H 7.829 7.829 8.366 -0.537 RESID 56 (V): N 120.577 120.577 120.157 0.420 RESID 56 (V): HA 3.772 3.772 3.556 0.216 RESID 56 (V): CA 66.239 66.239 67.316 -1.077 RESID 56 (V): CB 31.202 31.202 31.406 -0.204 RESID 56 (V): H 8.645 8.645 8.340 0.305 RESID 57 (D): N 123.460 123.460 121.319 2.141 RESID 57 (D): HA 4.442 4.442 4.318 0.124 RESID 57 (D): CA 57.111 57.111 56.866 0.245 RESID 57 (D): CB 40.082 40.082 40.752 -0.670 RESID 57 (D): H 7.917 7.917 7.924 -0.007 RESID 58 (D): N 118.978 118.978 117.206 1.772 RESID 58 (D): HA 4.840 4.840 4.706 0.134 RESID 58 (D): CA 53.803 53.803 53.510 0.293 RESID 58 (D): CB 41.372 41.372 40.491 0.881 RESID 58 (D): H 7.359 7.359 7.347 0.012 RESID 59 (S): N 111.821 111.821 112.885 -1.064 RESID 59 (S): HA 4.004 4.004 4.113 -0.109 RESID 59 (S): CA 58.617 58.617 59.466 -0.849 RESID 59 (S): CB 61.189 61.189 61.808 -0.619 RESID 59 (S): H 8.040 8.040 8.114 -0.074 RESID 60 (A): N 123.200 123.200 123.390 -0.190 RESID 60 (A): HA 4.349 4.349 4.162 0.187 RESID 60 (A): CA 50.440 50.440 52.440 -2.000 RESID 60 (A): CB 18.541 18.541 18.730 -0.189 RESID 60 (A): H 8.109 8.109 8.536 -0.427 RESID 61 (P): HA 4.978 4.978 4.491 0.487 RESID 61 (P): CA 62.309 62.309 63.907 -1.598 RESID 61 (P): CB 28.792 28.792 29.655 -0.863 RESID 62 (F): N 126.510 126.510 114.175 12.335 RESID 62 (F): HA 6.034 6.034 5.144 0.890 RESID 62 (F): CA 54.489 54.489 55.526 -1.036 RESID 62 (F): CB 44.450 44.450 41.744 2.706 RESID 62 (F): H 8.521 8.521 8.357 0.164 RESID 63 (E): N 126.522 126.522 120.230 6.292 RESID 63 (E): HA 5.024 5.024 1.648 3.376 RESID 63 (E): CA 52.972 52.972 52.398 0.574 RESID 63 (E): CB 34.988 34.988 33.010 1.978 RESID 63 (E): H 7.775 7.775 8.249 -0.474 RESID 64 (I): N 126.357 126.357 122.373 3.984 RESID 64 (I): HA 4.443 4.443 3.878 0.565 RESID 64 (I): CA 57.264 57.264 59.637 -2.373 RESID 64 (I): CB 38.963 38.963 40.254 -1.291 RESID 64 (I): H 9.279 9.279 7.570 1.709 RESID 65 (I): N 123.874 123.874 126.208 -2.334 RESID 65 (I): HA 4.080 4.080 4.206 -0.126 RESID 65 (I): CA 59.624 59.624 59.805 -0.181 RESID 65 (I): CB 39.313 39.313 38.228 1.085 RESID 65 (I): H 8.447 8.447 8.251 0.196 RESID 66 (F): N 130.454 130.454 127.551 2.903 RESID 66 (F): HA 5.398 5.398 4.755 0.643 RESID 66 (F): CA 54.513 54.513 58.475 -3.962 RESID 66 (F): CB 40.034 40.034 39.659 0.375 RESID 66 (F): H 9.942 9.942 8.594 1.348 RESID 67 (V): N 130.593 130.593 123.875 6.718 RESID 67 (V): HA 3.930 3.930 4.570 -0.640 RESID 67 (V): CA 60.704 60.704 60.224 0.479 RESID 67 (V): CB 31.645 31.645 35.222 -3.577 RESID 67 (V): H 9.013 9.013 7.549 1.464 RESID 68 (S): N 121.628 121.628 112.392 9.236 RESID 68 (S): HA 4.388 4.388 4.290 0.098 RESID 68 (S): CA 58.545 58.545 58.999 -0.454 RESID 68 (S): CB 65.099 65.099 64.002 1.097 RESID 68 (S): H 8.722 8.722 8.521 0.201 RESID 69 (S): N 123.847 123.847 117.350 6.497 RESID 69 (S): HA 5.054 5.054 4.210 0.844 RESID 69 (S): CA 58.019 58.019 59.478 -1.459 RESID 69 (S): CB 62.658 62.658 62.785 -0.127 RESID 69 (S): H 8.317 8.317 8.679 -0.362 RESID 70 (D): N 121.367 121.367 124.160 -2.793 RESID 70 (D): HA 4.862 4.862 5.087 -0.225 RESID 70 (D): CA 57.500 57.500 53.355 4.144 RESID 70 (D): CB 43.024 43.024 40.831 2.193 RESID 70 (D): H 9.394 9.394 9.004 0.390 RESID 71 (R): N 119.732 119.732 115.761 3.971 RESID 71 (R): HA 4.189 4.189 2.293 1.896 RESID 71 (R): CA 57.946 57.946 57.066 0.881 RESID 71 (R): CB 30.408 30.408 28.860 1.548 RESID 71 (R): H 9.984 9.984 7.836 2.148 RESID 72 (S): N 109.111 109.111 114.596 -5.485 RESID 72 (S): HA 4.341 4.341 4.197 0.144 RESID 72 (S): CA 57.149 57.149 57.013 0.136 RESID 72 (S): CB 65.998 65.998 62.213 3.785 RESID 72 (S): H 7.284 7.284 7.448 -0.164 RESID 73 (E): N 124.185 124.185 125.757 -1.572 RESID 73 (E): HA 2.976 2.976 3.346 -0.370 RESID 73 (E): CA 59.207 59.207 59.702 -0.495 RESID 73 (E): CB 30.047 30.047 29.669 0.378 RESID 73 (E): H 8.626 8.626 8.347 0.279 RESID 74 (D): N 117.913 117.913 118.854 -0.941 RESID 74 (D): HA 4.458 4.458 4.244 0.214 RESID 74 (D): CA 57.830 57.830 57.256 0.574 RESID 74 (D): CB 40.244 40.244 40.202 0.042 RESID 74 (D): H 8.207 8.207 8.181 0.026 RESID 75 (D): N 120.112 120.112 117.949 2.163 RESID 75 (D): HA 4.262 4.262 4.313 -0.051 RESID 75 (D): CA 57.515 57.515 55.819 1.696 RESID 75 (D): CB 41.136 41.136 39.012 2.124 RESID 75 (D): H 7.859 7.859 8.084 -0.225 RESID 76 (M): N 121.229 121.229 120.213 1.016 RESID 76 (M): HA 4.355 4.355 4.107 0.248 RESID 76 (M): CA 59.524 59.524 59.067 0.457 RESID 76 (M): CB 31.829 31.829 32.493 -0.664 RESID 76 (M): H 7.635 7.635 7.455 0.180 RESID 77 (F): N 116.424 116.424 116.356 0.068 RESID 77 (F): HA 4.254 4.254 4.335 -0.081 RESID 77 (F): CA 63.403 63.403 57.548 5.855 RESID 77 (F): CB 38.677 38.677 36.964 1.713 RESID 77 (F): H 7.809 7.809 7.041 0.768 RESID 78 (Q): N 121.132 121.132 119.910 1.222 RESID 78 (Q): HA 4.001 4.001 4.087 -0.086 RESID 78 (Q): CA 59.255 59.255 58.981 0.274 RESID 78 (Q): CB 27.991 27.991 28.766 -0.775 RESID 78 (Q): H 8.378 8.378 7.924 0.454 RESID 79 (Y): N 120.392 120.392 119.266 1.126 RESID 79 (Y): HA 4.251 4.251 4.184 0.067 RESID 79 (Y): CA 56.748 56.748 61.984 -5.237 RESID 79 (Y): CB 37.493 37.493 38.611 -1.118 RESID 79 (Y): H 8.211 8.211 7.927 0.284 RESID 80 (M): N 116.007 116.007 117.974 -1.967 RESID 80 (M): HA 3.102 3.102 4.414 -1.312 RESID 80 (M): CA 59.245 59.245 58.759 0.486 RESID 80 (M): CB 34.241 34.241 32.858 1.383 RESID 80 (M): H 7.858 7.858 7.799 0.059 RESID 81 (M): N 115.868 115.868 116.311 -0.443 RESID 81 (M): HA 4.026 4.026 4.333 -0.307 RESID 81 (M): CA 57.124 57.124 57.323 -0.199 RESID 81 (M): CB 31.568 31.568 32.183 -0.615 RESID 81 (M): H 8.344 8.344 7.719 0.625 RESID 82 (E): N 119.568 119.568 118.569 0.999 RESID 82 (E): HA 4.081 4.081 4.071 0.010 RESID 82 (E): CA 59.506 59.506 58.123 1.383 RESID 82 (E): CB 31.068 31.068 29.568 1.500 RESID 82 (E): H 8.174 8.174 7.886 0.288 RESID 83 (S): N 106.148 106.148 110.608 -4.460 RESID 83 (S): HA 4.723 4.723 4.462 0.261 RESID 83 (S): CA 58.177 58.177 58.894 -0.717 RESID 83 (S): CB 66.549 66.549 62.732 3.817 RESID 83 (S): H 7.883 7.883 7.594 0.289 RESID 84 (H): N 119.993 119.993 121.923 -1.930 RESID 84 (H): HA 3.766 3.766 4.215 -0.449 RESID 84 (H): CA 57.834 57.834 56.146 1.688 RESID 84 (H): CB 30.971 30.971 30.924 0.047 RESID 84 (H): H 7.732 7.732 7.351 0.381 RESID 85 (G): CA 44.663 44.663 45.231 -0.568 RESID 86 (D): N 121.042 121.042 123.471 -2.429 RESID 86 (D): HA 4.701 4.701 4.820 -0.119 RESID 86 (D): CA 53.352 53.352 53.058 0.294 RESID 86 (D): CB 38.923 38.923 39.168 -0.245 RESID 86 (D): H 8.616 8.616 8.487 0.129 RESID 87 (W): N 118.463 118.463 118.085 0.378 RESID 87 (W): HA 5.075 5.075 4.887 0.188 RESID 87 (W): CA 54.955 54.955 57.318 -2.363 RESID 87 (W): CB 27.092 27.092 30.345 -3.253 RESID 87 (W): H 7.293 7.293 7.351 -0.058 RESID 88 (L): N 117.483 117.483 114.919 2.564 RESID 88 (L): HA 5.205 5.205 4.867 0.338 RESID 88 (L): CA 53.637 53.637 52.931 0.706 RESID 88 (L): CB 46.927 46.927 43.647 3.280 RESID 88 (L): H 7.857 7.857 8.450 -0.593 RESID 89 (A): N 119.521 119.521 120.870 -1.349 RESID 89 (A): HA 5.492 5.492 4.906 0.586 RESID 89 (A): CA 51.070 51.070 50.977 0.093 RESID 89 (A): CB 23.184 23.184 21.851 1.333 RESID 89 (A): H 9.062 9.062 7.980 1.082 RESID 90 (I): N 121.459 121.459 124.200 -2.741 RESID 90 (I): HA 4.367 4.367 4.354 0.013 RESID 90 (I): CA 59.316 59.316 59.118 0.198 RESID 90 (I): CB 39.208 39.208 38.090 1.119 RESID 90 (I): H 7.955 7.955 8.100 -0.145 RESID 91 (P): HA 4.192 4.192 4.401 -0.209 RESID 91 (P): CA 64.387 64.387 62.484 1.903 RESID 91 (P): CB 31.901 31.901 31.501 0.400 RESID 92 (Y): N 125.534 125.534 122.469 3.065 RESID 92 (Y): HA 3.849 3.849 4.106 -0.257 RESID 92 (Y): CA 60.635 60.635 59.646 0.989 RESID 92 (Y): CB 39.190 39.190 36.772 2.418 RESID 92 (Y): H 8.882 8.882 8.478 0.404 RESID 93 (R): N 122.924 122.924 118.761 4.163 RESID 93 (R): HA 3.427 3.427 4.336 -0.909 RESID 93 (R): CA 57.434 57.434 56.078 1.356 RESID 93 (R): CB 27.798 27.798 29.368 -1.570 RESID 93 (R): H 8.907 8.907 7.479 1.428 RESID 94 (S): N 112.618 112.618 116.160 -3.542 RESID 94 (S): HA 4.427 4.427 4.705 -0.278 RESID 94 (S): CA 57.839 57.839 56.540 1.299 RESID 94 (S): CB 65.984 65.984 62.465 3.519 RESID 94 (S): H 7.564 7.564 8.447 -0.883 RESID 95 (G): CA 48.202 48.202 48.425 -0.223 RESID 96 (P): HA 4.331 4.331 4.097 0.234 RESID 96 (P): CA 65.763 65.763 65.322 0.441 RESID 96 (P): CB 31.787 31.787 31.351 0.436 RESID 97 (A): N 118.058 118.058 119.696 -1.638 RESID 97 (A): HA 3.840 3.840 4.300 -0.460 RESID 97 (A): CA 55.311 55.311 55.174 0.137 RESID 97 (A): CB 17.730 17.730 18.722 -0.992 RESID 97 (A): H 7.086 7.086 8.920 -1.834 RESID 98 (S): N 116.381 116.381 115.899 0.482 RESID 98 (S): HA 4.070 4.070 4.111 -0.041 RESID 98 (S): CA 61.361 61.361 61.690 -0.329 RESID 98 (S): CB 62.183 62.183 62.836 -0.653 RESID 98 (S): H 7.828 7.828 8.407 -0.579 RESID 99 (N): N 121.093 121.093 120.553 0.540 RESID 99 (N): HA 4.197 4.197 4.403 -0.206 RESID 99 (N): CA 55.886 55.886 55.995 -0.109 RESID 99 (N): CB 37.363 37.363 38.411 -1.048 RESID 99 (N): H 8.356 8.356 8.101 0.255 RESID 100 (V): N 119.270 119.270 119.463 -0.193 RESID 100 (V): HA 3.333 3.333 3.798 -0.465 RESID 100 (V): CA 66.160 66.160 67.069 -0.909 RESID 100 (V): CB 31.516 31.516 31.297 0.219 RESID 100 (V): H 8.296 8.296 7.640 0.656 RESID 101 (T): N 116.662 116.662 116.185 0.477 RESID 101 (T): HA 3.724 3.724 3.678 0.046 RESID 101 (T): CA 67.133 67.133 66.681 0.452 RESID 101 (T): CB 68.846 68.846 68.254 0.592 RESID 101 (T): H 7.319 7.319 7.653 -0.334 RESID 102 (A): N 120.931 120.931 122.065 -1.134 RESID 102 (A): HA 4.024 4.024 4.104 -0.080 RESID 102 (A): CA 54.125 54.125 54.136 -0.011 RESID 102 (A): CB 18.201 18.201 18.434 -0.233 RESID 102 (A): H 7.539 7.539 8.485 -0.946 RESID 103 (K): N 119.846 119.846 119.783 0.063 RESID 103 (K): HA 3.687 3.687 4.130 -0.443 RESID 103 (K): CA 58.707 58.707 58.202 0.505 RESID 103 (K): CB 32.022 32.022 32.515 -0.493 RESID 103 (K): H 7.896 7.896 8.035 -0.139 RESID 104 (Y): N 112.332 112.332 116.735 -4.403 RESID 104 (Y): HA 4.578 4.578 4.466 0.112 RESID 104 (Y): CA 57.934 57.934 58.667 -0.733 RESID 104 (Y): CB 38.245 38.245 38.696 -0.451 RESID 104 (Y): H 6.948 6.948 7.832 -0.884 RESID 105 (G): N 108.921 108.921 107.774 1.147 RESID 105 (G): CA 47.053 47.053 45.495 1.558 RESID 105 (G): H 7.505 7.505 7.367 0.138 RESID 106 (I): N 117.119 117.119 120.308 -3.189 RESID 106 (I): HA 3.729 3.729 4.060 -0.331 RESID 106 (I): CA 59.402 59.402 62.219 -2.817 RESID 106 (I): CB 35.437 35.437 37.308 -1.871 RESID 106 (I): H 7.119 7.119 7.932 -0.813 RESID 107 (T): HA 4.285 4.285 4.344 -0.059 RESID 107 (T): CA 60.991 60.991 62.435 -1.444 RESID 107 (T): CB 69.799 69.799 69.441 0.358 RESID 108 (G): N 110.872 110.872 110.576 0.296 RESID 108 (G): CA 44.987 44.987 44.214 0.773 RESID 108 (G): H 7.633 7.633 7.934 -0.301 RESID 109 (I): N 112.955 112.955 119.925 -6.970 RESID 109 (I): HA 4.391 4.391 4.134 0.257 RESID 109 (I): CA 58.377 58.377 58.164 0.213 RESID 109 (I): CB 39.976 39.976 35.992 3.983 RESID 109 (I): H 7.735 7.735 7.592 0.143 RESID 110 (P): HA 5.134 5.134 4.823 0.311 RESID 110 (P): CA 61.464 61.464 62.478 -1.014 RESID 110 (P): CB 36.267 36.267 32.552 3.715 RESID 111 (A): N 122.173 122.173 124.928 -2.755 RESID 111 (A): HA 4.641 4.641 4.587 0.054 RESID 111 (A): CA 51.798 51.798 51.771 0.027 RESID 111 (A): CB 22.743 22.743 22.202 0.541 RESID 111 (A): H 8.723 8.723 8.227 0.496 RESID 112 (L): N 126.013 126.013 122.450 3.563 RESID 112 (L): HA 5.749 5.749 5.117 0.632 RESID 112 (L): CA 53.943 53.943 53.823 0.120 RESID 112 (L): CB 44.871 44.871 45.483 -0.612 RESID 112 (L): H 9.376 9.376 8.419 0.957 RESID 113 (V): N 129.217 129.217 125.854 3.363 RESID 113 (V): HA 4.415 4.415 4.207 0.208 RESID 113 (V): CA 61.503 61.503 61.730 -0.227 RESID 113 (V): CB 34.724 34.724 34.071 0.653 RESID 113 (V): H 9.041 9.041 8.739 0.302 RESID 114 (I): N 127.341 127.341 128.266 -0.925 RESID 114 (I): HA 4.587 4.587 4.525 0.062 RESID 114 (I): CA 57.496 57.496 57.914 -0.418 RESID 114 (I): CB 35.291 35.291 37.915 -2.624 RESID 114 (I): H 8.931 8.931 8.065 0.866 RESID 115 (V): N 123.619 123.619 123.890 -0.271 RESID 115 (V): HA 4.977 4.977 4.894 0.083 RESID 115 (V): CA 59.128 59.128 59.345 -0.217 RESID 115 (V): CB 36.184 36.184 36.046 0.138 RESID 115 (V): H 9.395 9.395 8.504 0.891 RESID 116 (K): N 120.342 120.342 123.147 -2.805 RESID 116 (K): HA 4.750 4.750 4.320 0.430 RESID 116 (K): CA 56.252 56.252 57.060 -0.808 RESID 116 (K): CB 34.246 34.246 33.023 1.223 RESID 116 (K): H 8.757 8.757 8.970 -0.213 RESID 117 (K): N 120.924 120.924 120.002 0.922 RESID 117 (K): HA 3.767 3.767 4.080 -0.313 RESID 117 (K): CA 59.716 59.716 58.803 0.913 RESID 117 (K): CB 31.720 31.720 32.356 -0.636 RESID 117 (K): H 7.816 7.816 8.126 -0.310 RESID 118 (D): N 113.398 113.398 116.614 -3.216 RESID 118 (D): HA 4.321 4.321 4.551 -0.230 RESID 118 (D): CA 53.613 53.613 54.814 -1.201 RESID 118 (D): CB 39.919 39.919 40.927 -1.008 RESID 118 (D): H 7.467 7.467 8.355 -0.888 RESID 119 (G): N 109.597 109.597 106.286 3.311 RESID 119 (G): CA 44.876 44.876 45.287 -0.411 RESID 119 (G): H 8.727 8.727 7.357 1.370 RESID 120 (T): N 119.672 119.672 114.725 4.947 RESID 120 (T): HA 3.904 3.904 4.239 -0.335 RESID 120 (T): CA 64.691 64.691 62.408 2.283 RESID 120 (T): CB 68.816 68.816 69.403 -0.588 RESID 120 (T): H 8.269 8.269 7.743 0.526 RESID 121 (L): N 129.303 129.303 127.694 1.609 RESID 121 (L): HA 4.136 4.136 4.254 -0.118 RESID 121 (L): CA 56.730 56.730 55.520 1.210 RESID 121 (L): CB 42.736 42.736 42.730 0.006 RESID 121 (L): H 8.775 8.775 8.563 0.212 RESID 122 (I): N 126.490 126.490 123.110 3.380 RESID 122 (I): HA 4.104 4.104 4.307 -0.203 RESID 122 (I): CA 62.904 62.904 60.981 1.923 RESID 122 (I): CB 38.394 38.394 39.950 -1.556 RESID 122 (I): H 8.996 8.996 8.224 0.772 RESID 123 (S): N 109.492 109.492 116.031 -6.539 RESID 123 (S): HA 4.682 4.682 4.704 -0.022 RESID 123 (S): CA 56.933 56.933 57.787 -0.854 RESID 123 (S): CB 65.242 65.242 65.235 0.007 RESID 123 (S): H 7.883 7.883 7.692 0.191 RESID 124 (M): N 125.779 125.779 124.342 1.437 RESID 124 (M): HA 4.802 4.802 4.325 0.477 RESID 124 (M): CA 54.851 54.851 56.091 -1.240 RESID 124 (M): CB 31.795 31.795 32.605 -0.810 RESID 124 (M): H 9.306 9.306 8.620 0.686 RESID 125 (N): N 120.193 120.193 118.043 2.150 RESID 125 (N): HA 5.281 5.281 4.704 0.577 RESID 125 (N): CA 51.599 51.599 53.359 -1.760 RESID 125 (N): CB 38.458 38.458 37.592 0.866 RESID 125 (N): H 8.668 8.668 8.472 0.196 RESID 126 (G): N 107.012 107.012 107.502 -0.490 RESID 126 (G): CA 48.235 48.235 45.120 3.115 RESID 126 (G): H 7.797 7.797 8.865 -1.068 RESID 127 (R): N 120.831 120.831 122.427 -1.596 RESID 127 (R): HA 3.910 3.910 4.293 -0.383 RESID 127 (R): CA 59.246 59.246 59.845 -0.599 RESID 127 (R): CB 29.783 29.783 29.783 -0.000 RESID 127 (R): H 8.532 8.532 7.971 0.561 RESID 128 (G): N 106.888 106.888 106.327 0.561 RESID 128 (G): CA 46.893 46.893 46.909 -0.016 RESID 128 (G): H 7.772 7.772 9.032 -1.260 RESID 129 (E): N 122.097 122.097 121.301 0.796 RESID 129 (E): HA 4.050 4.050 4.111 -0.061 RESID 129 (E): CA 59.847 59.847 59.416 0.431 RESID 129 (E): CB 29.415 29.415 29.582 -0.167 RESID 129 (E): H 8.182 8.182 7.907 0.275 RESID 130 (V): N 119.726 119.726 120.515 -0.789 RESID 130 (V): HA 3.627 3.627 3.327 0.300 RESID 130 (V): CA 66.988 66.988 66.624 0.364 RESID 130 (V): CB 31.900 31.900 31.019 0.881 RESID 130 (V): H 8.694 8.694 8.669 0.025 RESID 131 (Q): N 118.808 118.808 118.381 0.427 RESID 131 (Q): HA 3.985 3.985 3.892 0.093 RESID 131 (Q): CA 59.851 59.851 58.693 1.158 RESID 131 (Q): CB 28.784 28.784 28.414 0.370 RESID 131 (Q): H 8.431 8.431 8.140 0.291 RESID 132 (S): N 109.979 109.979 114.889 -4.910 RESID 132 (S): HA 4.408 4.408 4.289 0.119 RESID 132 (S): CA 60.679 60.679 61.638 -0.959 RESID 132 (S): CB 64.038 64.038 63.652 0.386 RESID 132 (S): H 7.854 7.854 8.157 -0.303 RESID 133 (L): N 118.698 118.698 118.457 0.241 RESID 133 (L): HA 4.487 4.487 4.304 0.183 RESID 133 (L): CA 54.887 54.887 55.313 -0.426 RESID 133 (L): CB 44.817 44.817 43.457 1.360 RESID 133 (L): H 8.360 8.360 7.957 0.403 RESID 134 (G): N 112.911 112.911 106.255 6.656 RESID 134 (G): CA 44.954 44.954 45.204 -0.250 RESID 134 (G): H 8.593 8.593 8.282 0.311 RESID 135 (P): HA 4.082 4.082 4.202 -0.120 RESID 135 (P): CA 65.072 65.072 65.012 0.060 RESID 135 (P): CB 31.842 31.842 31.447 0.395 RESID 136 (R): N 117.221 117.221 117.608 -0.387 RESID 136 (R): HA 3.993 3.993 4.298 -0.305 RESID 136 (R): CA 57.940 57.940 57.739 0.201 RESID 136 (R): CB 28.873 28.873 29.360 -0.487 RESID 136 (R): H 7.372 7.372 7.672 -0.300 RESID 137 (A): N 122.743 122.743 124.097 -1.354 RESID 137 (A): HA 3.297 3.297 4.202 -0.905 RESID 137 (A): CA 54.266 54.266 54.191 0.075 RESID 137 (A): CB 17.601 17.601 17.878 -0.277 RESID 137 (A): H 7.977 7.977 8.277 -0.300 RESID 138 (F): N 113.225 113.225 119.231 -6.006 RESID 138 (F): HA 3.412 3.412 3.993 -0.581 RESID 138 (F): CA 60.876 60.876 60.768 0.108 RESID 138 (F): CB 39.989 39.989 38.975 1.014 RESID 138 (F): H 6.594 6.594 7.683 -1.089 RESID 139 (Q): N 114.760 114.760 117.247 -2.487 RESID 139 (Q): HA 3.663 3.663 3.824 -0.161 RESID 139 (Q): CA 58.134 58.134 58.905 -0.771 RESID 139 (Q): CB 27.627 27.627 28.445 -0.818 RESID 139 (Q): H 6.994 6.994 7.804 -0.810 RESID 140 (N): N 115.701 115.701 118.043 -2.342 RESID 140 (N): HA 4.297 4.297 4.551 -0.254 RESID 140 (N): CA 55.090 55.090 55.432 -0.342 RESID 140 (N): CB 37.213 37.213 38.130 -0.917 RESID 140 (N): H 6.664 6.664 8.244 -1.580 RESID 141 (W): N 121.066 121.066 119.277 1.789 RESID 141 (W): HA 4.417 4.417 4.662 -0.245 RESID 141 (W): CA 57.380 57.380 59.104 -1.724 RESID 141 (W): CB 28.675 28.675 29.230 -0.555 RESID 141 (W): H 7.326 7.326 8.566 -1.240 RESID 142 (A): N 117.032 117.032 118.243 -1.211 RESID 142 (A): HA 3.925 3.925 4.381 -0.456 RESID 142 (A): CA 52.776 52.776 50.755 2.021 RESID 142 (A): CB 18.420 18.420 19.281 -0.861 RESID 142 (A): H 7.772 7.772 7.219 0.553 N HA C CA CB H RESID 4 (I): -4.988 0.405 ----- -3.976 0.998 -1.475 RESID 5 (Q): -1.231 -0.147 ----- 0.263 0.861 -1.215 RESID 6 (G): 1.344 ----- ----- 1.339 ----- 0.228 RESID 7 (I): -2.258 -0.060 ----- 0.686 0.268 -0.465 RESID 8 (K): 1.864 -0.232 ----- 0.432 -1.372 -0.124 RESID 9 (L): 0.048 0.244 ----- -0.451 0.218 -0.330 RESID 10 (V): -6.067 0.831 ----- -1.736 2.775 0.370 RESID 11 (K): -8.054 0.566 ----- -1.513 2.288 -0.749 RESID 12 (K): -3.378 0.582 ----- 0.014 1.463 1.041 RESID 13 (N): -3.538 -0.006 ----- -1.729 -0.452 -0.967 RESID 14 (R): -5.206 0.277 ----- 1.227 -1.553 0.447 RESID 15 (C): 1.868 -0.318 ----- 3.427 -2.573 -0.051 RESID 16 (E): 0.279 -0.083 ----- 0.266 -0.279 0.163 RESID 17 (V): -0.297 -0.057 ----- -0.073 -0.580 0.216 RESID 18 (N): 3.020 -0.314 ----- 2.042 1.829 0.253 RESID 19 (A): -0.238 -0.143 ----- 1.481 1.097 0.538 RESID 20 (N): -2.898 -0.269 ----- -0.133 -0.960 0.341 RESID 21 (E): 0.844 -0.272 ----- 0.518 -0.063 -0.865 RESID 22 (A): -2.964 -0.057 ----- -0.529 0.516 0.201 RESID 23 (L): -5.780 0.128 ----- -1.028 1.315 -0.098 RESID 24 (K): 2.449 0.193 ----- ----- ----- -0.604 RESID 25 (D): ----- -0.051 ----- -3.763 ----- ----- RESID 27 (D): ----- -0.009 ----- 0.834 0.602 ----- RESID 28 (I): 1.557 0.156 ----- -0.568 -1.694 0.382 RESID 29 (I): 6.225 -0.281 ----- -0.041 0.522 -0.060 RESID 30 (G): 1.915 ----- ----- 0.488 ----- -0.010 RESID 31 (F): 4.454 0.526 ----- 0.144 -1.540 0.840 RESID 32 (Y): 0.131 1.111 ----- -3.778 ----- 0.595 RESID 33 (F): 3.567 0.528 ----- 0.273 -1.136 1.621 RESID 34 (S): -5.711 0.553 ----- ----- 2.092 -1.228 RESID 35 (A): -6.551 0.328 ----- -0.657 4.947 -1.051 RESID 36 (H): 0.552 -1.753 ----- 2.818 2.132 1.435 RESID 37 (W): -9.587 1.216 ----- -3.064 0.657 -1.137 RESID 38 (C): 7.050 1.098 ----- -1.111 2.477 -0.308 RESID 42 (R): ----- -0.570 ----- 1.350 -0.922 ----- RESID 43 (G): 17.608 ----- ----- 1.104 ----- -0.864 RESID 44 (F): -1.143 0.136 ----- -0.692 0.128 -0.094 RESID 45 (T): -1.885 -0.898 ----- 0.275 0.766 -0.326 RESID 46 (P): ----- 0.090 ----- 0.353 0.291 ----- RESID 47 (I): -0.434 -0.041 ----- -0.806 -0.148 -1.547 RESID 48 (L): 0.836 -0.449 ----- -0.637 0.197 -0.481 RESID 49 (A): 0.671 0.139 ----- 1.067 -0.567 0.394 RESID 50 (D): 1.545 -0.149 ----- 0.559 -0.578 0.299 RESID 51 (M): 0.107 -0.254 ----- -0.219 -1.606 -0.142 RESID 52 (Y): 2.098 -0.500 ----- 2.936 2.946 -0.140 RESID 53 (S): -4.239 0.478 ----- -0.067 -0.111 0.307 RESID 54 (E): -1.816 -0.006 ----- 0.304 -0.120 -0.409 RESID 55 (L): -0.698 0.022 ----- -0.069 -1.087 -0.537 RESID 56 (V): 0.420 0.216 ----- -1.077 -0.204 0.305 RESID 57 (D): 2.141 0.124 ----- 0.245 -0.670 -0.007 RESID 58 (D): 1.772 0.134 ----- 0.293 0.881 0.012 RESID 59 (S): -1.064 -0.109 ----- -0.849 -0.619 -0.074 RESID 60 (A): -0.190 0.187 ----- -2.000 -0.189 -0.427 RESID 61 (P): ----- 0.487 ----- -1.598 -0.863 ----- RESID 62 (F): 12.335 0.890 ----- -1.036 2.706 0.164 RESID 63 (E): 6.292 3.376 ----- 0.574 1.978 -0.474 RESID 64 (I): 3.984 0.565 ----- -2.373 -1.291 1.709 RESID 65 (I): -2.334 -0.126 ----- -0.181 1.085 0.196 RESID 66 (F): 2.903 0.643 ----- -3.962 0.375 1.348 RESID 67 (V): 6.718 -0.640 ----- 0.479 -3.577 1.464 RESID 68 (S): 9.236 0.098 ----- -0.454 1.097 0.201 RESID 69 (S): 6.497 0.844 ----- -1.459 -0.127 -0.362 RESID 70 (D): -2.793 -0.225 ----- 4.144 2.193 0.390 RESID 71 (R): 3.971 1.896 ----- 0.881 1.548 2.148 RESID 72 (S): -5.485 0.144 ----- 0.136 3.785 -0.164 RESID 73 (E): -1.572 -0.370 ----- -0.495 0.378 0.279 RESID 74 (D): -0.941 0.214 ----- 0.574 0.042 0.026 RESID 75 (D): 2.163 -0.051 ----- 1.696 2.124 -0.225 RESID 76 (M): 1.016 0.248 ----- 0.457 -0.664 0.180 RESID 77 (F): 0.068 -0.081 ----- 5.855 1.713 0.768 RESID 78 (Q): 1.222 -0.086 ----- 0.274 -0.775 0.454 RESID 79 (Y): 1.126 0.067 ----- -5.237 -1.118 0.284 RESID 80 (M): -1.967 -1.312 ----- 0.486 1.383 0.059 RESID 81 (M): -0.443 -0.307 ----- -0.199 -0.615 0.625 RESID 82 (E): 0.999 0.010 ----- 1.383 1.500 0.288 RESID 83 (S): -4.460 0.261 ----- -0.717 3.817 0.289 RESID 84 (H): -1.930 -0.449 ----- 1.688 0.047 0.381 RESID 85 (G): ----- ----- ----- -0.568 ----- ----- RESID 86 (D): -2.429 -0.119 ----- 0.294 -0.245 0.129 RESID 87 (W): 0.378 0.188 ----- -2.363 -3.253 -0.058 RESID 88 (L): 2.564 0.338 ----- 0.706 3.280 -0.593 RESID 89 (A): -1.349 0.586 ----- 0.093 1.333 1.082 RESID 90 (I): -2.741 0.013 ----- 0.198 1.119 -0.145 RESID 91 (P): ----- -0.209 ----- 1.903 0.400 ----- RESID 92 (Y): 3.065 -0.257 ----- 0.989 2.418 0.404 RESID 93 (R): 4.163 -0.909 ----- 1.356 -1.570 1.428 RESID 94 (S): -3.542 -0.278 ----- 1.299 3.519 -0.883 RESID 95 (G): ----- ----- ----- -0.223 ----- ----- RESID 96 (P): ----- 0.234 ----- 0.441 0.436 ----- RESID 97 (A): -1.638 -0.460 ----- 0.137 -0.992 -1.834 RESID 98 (S): 0.482 -0.041 ----- -0.329 -0.653 -0.579 RESID 99 (N): 0.540 -0.206 ----- -0.109 -1.048 0.255 RESID 100 (V): -0.193 -0.465 ----- -0.909 0.219 0.656 RESID 101 (T): 0.477 0.046 ----- 0.452 0.592 -0.334 RESID 102 (A): -1.134 -0.080 ----- -0.011 -0.233 -0.946 RESID 103 (K): 0.063 -0.443 ----- 0.505 -0.493 -0.139 RESID 104 (Y): -4.403 0.112 ----- -0.733 -0.451 -0.884 RESID 105 (G): 1.147 ----- ----- 1.558 ----- 0.138 RESID 106 (I): -3.189 -0.331 ----- -2.817 -1.871 -0.813 RESID 107 (T): ----- -0.059 ----- -1.444 0.358 ----- RESID 108 (G): 0.296 ----- ----- 0.773 ----- -0.301 RESID 109 (I): -6.970 0.257 ----- 0.213 3.983 0.143 RESID 110 (P): ----- 0.311 ----- -1.014 3.715 ----- RESID 111 (A): -2.755 0.054 ----- 0.027 0.541 0.496 RESID 112 (L): 3.563 0.632 ----- 0.120 -0.612 0.957 RESID 113 (V): 3.363 0.208 ----- -0.227 0.653 0.302 RESID 114 (I): -0.925 0.062 ----- -0.418 -2.624 0.866 RESID 115 (V): -0.271 0.083 ----- -0.217 0.138 0.891 RESID 116 (K): -2.805 0.430 ----- -0.808 1.223 -0.213 RESID 117 (K): 0.922 -0.313 ----- 0.913 -0.636 -0.310 RESID 118 (D): -3.216 -0.230 ----- -1.201 -1.008 -0.888 RESID 119 (G): 3.311 ----- ----- -0.411 ----- 1.370 RESID 120 (T): 4.947 -0.335 ----- 2.283 -0.588 0.526 RESID 121 (L): 1.609 -0.118 ----- 1.210 0.006 0.212 RESID 122 (I): 3.380 -0.203 ----- 1.923 -1.556 0.772 RESID 123 (S): -6.539 -0.022 ----- -0.854 0.007 0.191 RESID 124 (M): 1.437 0.477 ----- -1.240 -0.810 0.686 RESID 125 (N): 2.150 0.577 ----- -1.760 0.866 0.196 RESID 126 (G): -0.490 ----- ----- 3.115 ----- -1.068 RESID 127 (R): -1.596 -0.383 ----- -0.599 -0.000 0.561 RESID 128 (G): 0.561 ----- ----- -0.016 ----- -1.260 RESID 129 (E): 0.796 -0.061 ----- 0.431 -0.167 0.275 RESID 130 (V): -0.789 0.300 ----- 0.364 0.881 0.025 RESID 131 (Q): 0.427 0.093 ----- 1.158 0.370 0.291 RESID 132 (S): -4.910 0.119 ----- -0.959 0.386 -0.303 RESID 133 (L): 0.241 0.183 ----- -0.426 1.360 0.403 RESID 134 (G): 6.656 ----- ----- -0.250 ----- 0.311 RESID 135 (P): ----- -0.120 ----- 0.060 0.395 ----- RESID 136 (R): -0.387 -0.305 ----- 0.201 -0.487 -0.300 RESID 137 (A): -1.354 -0.905 ----- 0.075 -0.277 -0.300 RESID 138 (F): -6.006 -0.581 ----- 0.108 1.014 -1.089 RESID 139 (Q): -2.487 -0.161 ----- -0.771 -0.818 -0.810 RESID 140 (N): -2.342 -0.254 ----- -0.342 -0.917 -1.580 RESID 141 (W): 1.789 -0.245 ----- -1.724 -0.555 -1.240 RESID 142 (A): -1.211 -0.456 ----- 2.021 -0.861 0.553 DATA CS_STAT_INFO N RMS: 3.847 ppm Count: 123 Average Difference: -0.028 +/- 3.862 ppm DATA CS_STAT_INFO HA RMS: 0.563 ppm Count: 147 Average Difference: -0.048 +/- 0.563 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 134 Average Difference: 0.015 +/- 1.517 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 122 Average Difference: -0.268 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 123 Average Difference: -0.012 +/- 0.732 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.162 0.461 RESID 3 (F): CA 57.933 57.933 59.406 -1.472 RESID 3 (F): CB 38.383 38.383 39.257 -0.874 RESID 4 (I): N 112.467 112.467 115.411 -2.944 RESID 4 (I): HA 4.450 4.450 4.124 0.326 RESID 4 (I): CA 59.220 59.220 62.711 -3.491 RESID 4 (I): CB 38.837 38.837 37.814 1.023 RESID 4 (I): H 7.069 7.069 8.057 -0.988 RESID 5 (Q): N 120.035 120.035 121.252 -1.217 RESID 5 (Q): HA 4.022 4.022 4.077 -0.055 RESID 5 (Q): CA 57.379 57.379 57.440 -0.061 RESID 5 (Q): CB 28.378 28.378 27.759 0.620 RESID 5 (Q): H 7.269 7.269 8.320 -1.051 RESID 6 (G): N 111.913 111.913 111.799 0.114 RESID 6 (G): CA 46.222 46.222 44.599 1.623 RESID 6 (G): H 8.616 8.616 8.291 0.325 RESID 7 (I): N 114.203 114.203 116.946 -2.743 RESID 7 (I): HA 4.692 4.692 4.627 0.065 RESID 7 (I): CA 60.192 60.192 59.334 0.858 RESID 7 (I): CB 39.846 39.846 39.988 -0.142 RESID 7 (I): H 7.209 7.209 7.604 -0.395 RESID 8 (K): N 120.089 120.089 120.492 -0.403 RESID 8 (K): HA 4.835 4.835 4.858 -0.023 RESID 8 (K): CA 55.430 55.430 54.480 0.950 RESID 8 (K): CB 33.160 33.160 33.641 -0.481 RESID 8 (K): H 8.000 8.000 8.316 -0.316 RESID 9 (L): N 120.612 120.612 124.258 -3.646 RESID 9 (L): HA 4.935 4.935 4.607 0.328 RESID 9 (L): CA 52.867 52.867 53.832 -0.965 RESID 9 (L): CB 44.827 44.827 45.136 -0.309 RESID 9 (L): H 8.624 8.624 8.810 -0.186 RESID 10 (V): N 113.845 113.845 119.407 -5.562 RESID 10 (V): HA 5.527 5.527 4.900 0.627 RESID 10 (V): CA 59.176 59.176 60.731 -1.555 RESID 10 (V): CB 36.182 36.182 34.755 1.427 RESID 10 (V): H 9.139 9.139 8.294 0.845 RESID 11 (K): N 119.776 119.776 123.421 -3.645 RESID 11 (K): HA 4.836 4.836 4.794 0.042 RESID 11 (K): CA 54.883 54.883 54.578 0.305 RESID 11 (K): CB 34.935 34.935 34.431 0.504 RESID 11 (K): H 7.814 7.814 8.605 -0.791 RESID 12 (K): N 118.274 118.274 120.921 -2.647 RESID 12 (K): HA 4.404 4.404 3.722 0.682 RESID 12 (K): CA 58.682 58.682 58.764 -0.082 RESID 12 (K): CB 32.850 32.850 32.086 0.764 RESID 12 (K): H 9.552 9.552 8.932 0.620 RESID 13 (N): N 114.092 114.092 116.301 -2.209 RESID 13 (N): HA 4.487 4.487 4.604 -0.117 RESID 13 (N): CA 51.666 51.666 53.079 -1.413 RESID 13 (N): CB 37.336 37.336 37.463 -0.127 RESID 13 (N): H 7.205 7.205 7.913 -0.708 RESID 14 (R): N 111.154 111.154 113.865 -2.711 RESID 14 (R): HA 3.413 3.413 3.510 -0.097 RESID 14 (R): CA 58.275 58.275 57.144 1.131 RESID 14 (R): CB 26.937 26.937 26.917 0.020 RESID 14 (R): H 8.282 8.282 7.787 0.495 RESID 15 (C): N 118.810 118.810 117.114 1.696 RESID 15 (C): HA 4.274 4.274 4.570 -0.296 RESID 15 (C): CA 60.224 60.224 57.609 2.615 RESID 15 (C): CB 27.713 27.713 30.572 -2.859 RESID 15 (C): H 7.474 7.474 7.647 -0.173 RESID 16 (E): N 122.509 122.509 120.142 2.367 RESID 16 (E): HA 5.253 5.253 5.428 -0.175 RESID 16 (E): CA 54.994 54.994 55.055 -0.061 RESID 16 (E): CB 32.624 32.624 33.081 -0.457 RESID 16 (E): H 8.453 8.453 8.434 0.019 RESID 17 (V): N 117.902 117.902 120.795 -2.893 RESID 17 (V): HA 4.522 4.522 4.478 0.044 RESID 17 (V): CA 59.238 59.238 59.983 -0.745 RESID 17 (V): CB 35.254 35.254 36.274 -1.020 RESID 17 (V): H 9.125 9.125 9.017 0.108 RESID 18 (N): N 123.419 123.419 120.903 2.516 RESID 18 (N): HA 4.719 4.719 5.093 -0.374 RESID 18 (N): CA 53.869 53.869 52.755 1.114 RESID 18 (N): CB 39.195 39.195 37.929 1.266 RESID 18 (N): H 8.961 8.961 8.664 0.297 RESID 19 (A): N 129.850 129.850 130.087 -0.237 RESID 19 (A): HA 3.718 3.718 3.963 -0.245 RESID 19 (A): CA 56.346 56.346 55.191 1.155 RESID 19 (A): CB 19.577 19.577 18.813 0.764 RESID 19 (A): H 9.176 9.176 8.649 0.527 RESID 20 (N): N 113.712 113.712 115.904 -2.192 RESID 20 (N): HA 4.152 4.152 4.377 -0.225 RESID 20 (N): CA 55.907 55.907 56.119 -0.212 RESID 20 (N): CB 37.001 37.001 38.151 -1.150 RESID 20 (N): H 8.731 8.731 8.591 0.140 RESID 21 (E): N 117.952 117.952 116.048 1.904 RESID 21 (E): HA 4.128 4.128 4.459 -0.331 RESID 21 (E): CA 58.099 58.099 57.707 0.392 RESID 21 (E): CB 30.190 30.190 30.015 0.175 RESID 21 (E): H 7.289 7.289 7.825 -0.536 RESID 22 (A): N 120.956 120.956 123.134 -2.178 RESID 22 (A): HA 4.111 4.111 4.175 -0.064 RESID 22 (A): CA 54.368 54.368 54.487 -0.119 RESID 22 (A): CB 19.106 19.106 18.599 0.508 RESID 22 (A): H 8.337 8.337 8.304 0.033 RESID 23 (L): N 112.581 112.581 117.153 -4.572 RESID 23 (L): HA 4.309 4.309 4.227 0.082 RESID 23 (L): CA 53.335 53.335 55.301 -1.966 RESID 23 (L): CB 41.111 41.111 41.757 -0.646 RESID 23 (L): H 7.716 7.716 7.928 -0.212 RESID 24 (K): N 122.640 122.640 116.922 5.718 RESID 24 (K): HA 3.920 3.920 3.930 -0.010 RESID 24 (K): H 7.044 7.044 7.776 -0.732 RESID 25 (D): HA 4.160 4.160 4.245 -0.085 RESID 25 (D): CA 52.643 52.643 54.913 -2.270 RESID 27 (D): HA 4.881 4.881 4.576 0.305 RESID 27 (D): CA 55.908 55.908 54.213 1.695 RESID 27 (D): CB 44.256 44.256 41.047 3.209 RESID 28 (I): N 120.259 120.259 118.278 1.981 RESID 28 (I): HA 4.573 4.573 4.520 0.053 RESID 28 (I): CA 59.769 59.769 60.596 -0.827 RESID 28 (I): CB 41.055 41.055 42.681 -1.625 RESID 28 (I): H 7.934 7.934 7.344 0.590 RESID 29 (I): N 127.457 127.457 121.663 5.794 RESID 29 (I): HA 4.659 4.659 4.674 -0.015 RESID 29 (I): CA 57.773 57.773 60.008 -2.235 RESID 29 (I): CB 40.713 40.713 43.361 -2.647 RESID 29 (I): H 9.065 9.065 9.060 0.005 RESID 30 (G): N 111.140 111.140 111.522 -0.382 RESID 30 (G): CA 44.064 44.064 43.637 0.427 RESID 30 (G): H 8.562 8.562 8.882 -0.320 RESID 31 (F): N 125.329 125.329 126.453 -1.124 RESID 31 (F): HA 5.069 5.069 4.566 0.503 RESID 31 (F): CA 57.068 57.068 57.461 -0.393 RESID 31 (F): CB 41.092 41.092 40.392 0.700 RESID 31 (F): H 9.470 9.470 9.150 0.320 RESID 32 (Y): N 125.400 125.400 126.792 -1.392 RESID 32 (Y): HA 5.613 5.613 4.585 1.028 RESID 32 (Y): CA 52.968 52.968 56.628 -3.660 RESID 32 (Y): H 8.741 8.741 8.492 0.249 RESID 33 (F): N 129.909 129.909 127.047 2.862 RESID 33 (F): HA 5.192 5.192 4.764 0.428 RESID 33 (F): CA 56.531 56.531 54.896 1.635 RESID 33 (F): CB 39.000 39.000 39.786 -0.786 RESID 33 (F): H 9.387 9.387 7.865 1.522 RESID 34 (S): N 113.113 113.113 117.837 -4.724 RESID 34 (S): HA 4.879 4.879 4.404 0.475 RESID 34 (S): CB 65.434 65.434 63.300 2.134 RESID 34 (S): H 7.580 7.580 8.841 -1.261 RESID 35 (A): N 123.128 123.128 127.302 -4.174 RESID 35 (A): HA 4.738 4.738 4.297 0.441 RESID 35 (A): CA 52.077 52.077 54.926 -2.849 RESID 35 (A): CB 23.102 23.102 18.447 4.655 RESID 35 (A): H 7.802 7.802 9.029 -1.227 RESID 36 (H): N 122.771 122.771 111.427 11.344 RESID 36 (H): HA 2.823 2.823 4.128 -1.305 RESID 36 (H): CA 57.855 57.855 57.916 -0.061 RESID 36 (H): CB 31.728 31.728 27.349 4.378 RESID 36 (H): H 10.288 10.288 8.571 1.717 RESID 37 (W): N 108.536 108.536 119.690 -11.154 RESID 37 (W): HA 4.223 4.223 4.526 -0.303 RESID 37 (W): CA 54.864 54.864 58.676 -3.812 RESID 37 (W): CB 29.149 29.149 29.536 -0.387 RESID 37 (W): H 6.593 6.593 7.316 -0.723 RESID 38 (C): N 125.838 125.838 117.802 8.036 RESID 38 (C): HA 4.629 4.629 3.074 1.555 RESID 38 (C): CA 56.001 56.001 57.867 -1.866 RESID 38 (C): CB 27.529 27.529 25.748 1.781 RESID 38 (C): H 6.215 6.215 6.941 -0.726 RESID 42 (R): HA 4.105 4.105 4.415 -0.310 RESID 42 (R): CA 59.824 59.824 57.089 2.735 RESID 42 (R): CB 29.910 29.910 30.591 -0.681 RESID 43 (G): N 128.650 128.650 110.359 18.291 RESID 43 (G): CA 45.937 45.937 44.788 1.149 RESID 43 (G): H 7.890 7.890 8.658 -0.768 RESID 44 (F): N 120.767 120.767 121.392 -0.625 RESID 44 (F): HA 4.730 4.730 4.473 0.258 RESID 44 (F): CA 59.866 59.866 61.036 -1.170 RESID 44 (F): CB 40.427 40.427 40.001 0.426 RESID 44 (F): H 7.815 7.815 7.941 -0.126 RESID 45 (T): N 115.897 115.897 116.295 -0.398 RESID 45 (T): HA 3.609 3.609 3.917 -0.308 RESID 45 (T): CA 69.120 69.120 68.186 0.935 RESID 45 (T): CB 67.356 67.356 66.353 1.003 RESID 45 (T): H 8.500 8.500 8.738 -0.238 RESID 46 (P): HA 4.362 4.362 4.320 0.042 RESID 46 (P): CA 66.061 66.061 65.716 0.345 RESID 46 (P): CB 31.392 31.392 31.123 0.269 RESID 47 (I): N 117.027 117.027 116.997 0.030 RESID 47 (I): HA 3.791 3.791 3.789 0.002 RESID 47 (I): CA 63.751 63.751 64.496 -0.745 RESID 47 (I): CB 37.475 37.475 37.619 -0.144 RESID 47 (I): H 6.655 6.655 7.968 -1.313 RESID 48 (L): N 122.971 122.971 121.790 1.181 RESID 48 (L): HA 3.786 3.786 4.084 -0.298 RESID 48 (L): CA 56.969 56.969 57.988 -1.019 RESID 48 (L): CB 41.199 41.199 40.721 0.478 RESID 48 (L): H 7.243 7.243 8.065 -0.822 RESID 49 (A): N 121.915 121.915 120.603 1.312 RESID 49 (A): HA 4.202 4.202 3.970 0.232 RESID 49 (A): CA 55.975 55.975 54.722 1.253 RESID 49 (A): CB 17.774 17.774 18.224 -0.450 RESID 49 (A): H 9.042 9.042 7.982 1.060 RESID 50 (D): N 120.079 120.079 118.845 1.234 RESID 50 (D): HA 4.427 4.427 4.653 -0.226 RESID 50 (D): CA 57.459 57.459 57.440 0.019 RESID 50 (D): CB 40.472 40.472 41.253 -0.781 RESID 50 (D): H 8.019 8.019 7.707 0.312 RESID 51 (M): N 120.355 120.355 120.308 0.047 RESID 51 (M): HA 3.972 3.972 4.273 -0.301 RESID 51 (M): CA 59.159 59.159 57.892 1.268 RESID 51 (M): CB 31.618 31.618 32.635 -1.017 RESID 51 (M): H 7.631 7.631 7.801 -0.170 RESID 52 (Y): N 120.407 120.407 118.698 1.709 RESID 52 (Y): HA 4.044 4.044 4.586 -0.542 RESID 52 (Y): CA 62.364 62.364 59.996 2.368 RESID 52 (Y): CB 40.451 40.451 37.136 3.315 RESID 52 (Y): H 9.021 9.021 9.215 -0.194 RESID 53 (S): N 112.817 112.817 116.706 -3.889 RESID 53 (S): HA 4.027 4.027 3.510 0.517 RESID 53 (S): CA 61.640 61.640 60.806 0.834 RESID 53 (S): CB 62.744 62.744 62.906 -0.162 RESID 53 (S): H 8.386 8.386 8.069 0.317 RESID 54 (E): N 120.417 120.417 123.557 -3.140 RESID 54 (E): HA 4.016 4.016 4.119 -0.103 RESID 54 (E): CA 59.511 59.511 58.578 0.934 RESID 54 (E): CB 29.338 29.338 29.131 0.207 RESID 54 (E): H 7.375 7.375 7.695 -0.320 RESID 55 (L): N 119.441 119.441 120.356 -0.915 RESID 55 (L): HA 3.927 3.927 3.887 0.040 RESID 55 (L): CA 57.682 57.682 57.823 -0.141 RESID 55 (L): CB 40.928 40.928 42.089 -1.161 RESID 55 (L): H 7.829 7.829 8.158 -0.329 RESID 56 (V): N 120.577 120.577 119.988 0.589 RESID 56 (V): HA 3.772 3.772 3.768 0.004 RESID 56 (V): CA 66.239 66.239 67.144 -0.905 RESID 56 (V): CB 31.202 31.202 30.758 0.444 RESID 56 (V): H 8.645 8.645 8.451 0.194 RESID 57 (D): N 123.460 123.460 120.787 2.673 RESID 57 (D): HA 4.442 4.442 4.328 0.114 RESID 57 (D): CA 57.111 57.111 56.893 0.218 RESID 57 (D): CB 40.082 40.082 40.682 -0.600 RESID 57 (D): H 7.917 7.917 7.807 0.110 RESID 58 (D): N 118.978 118.978 117.138 1.840 RESID 58 (D): HA 4.840 4.840 4.699 0.141 RESID 58 (D): CA 53.803 53.803 53.750 0.053 RESID 58 (D): CB 41.372 41.372 40.761 0.611 RESID 58 (D): H 7.359 7.359 7.533 -0.174 RESID 59 (S): N 111.821 111.821 113.202 -1.381 RESID 59 (S): HA 4.004 4.004 4.060 -0.056 RESID 59 (S): CA 58.617 58.617 59.138 -0.520 RESID 59 (S): CB 61.189 61.189 62.517 -1.328 RESID 59 (S): H 8.040 8.040 8.205 -0.165 RESID 60 (A): N 123.200 123.200 123.057 0.143 RESID 60 (A): HA 4.349 4.349 4.170 0.179 RESID 60 (A): CA 50.440 50.440 52.336 -1.896 RESID 60 (A): CB 18.541 18.541 18.851 -0.310 RESID 60 (A): H 8.109 8.109 8.571 -0.462 RESID 61 (P): HA 4.978 4.978 4.455 0.523 RESID 61 (P): CA 62.309 62.309 63.766 -1.456 RESID 61 (P): CB 28.792 28.792 29.980 -1.188 RESID 62 (F): N 126.510 126.510 113.618 12.892 RESID 62 (F): HA 6.034 6.034 4.981 1.053 RESID 62 (F): CA 54.489 54.489 55.687 -1.198 RESID 62 (F): CB 44.450 44.450 41.162 3.288 RESID 62 (F): H 8.521 8.521 8.101 0.420 RESID 63 (E): N 126.522 126.522 120.006 6.516 RESID 63 (E): HA 5.024 5.024 2.781 2.243 RESID 63 (E): CA 52.972 52.972 53.409 -0.437 RESID 63 (E): CB 34.988 34.988 33.176 1.812 RESID 63 (E): H 7.775 7.775 8.009 -0.234 RESID 64 (I): N 126.357 126.357 122.845 3.512 RESID 64 (I): HA 4.443 4.443 4.392 0.051 RESID 64 (I): CA 57.264 57.264 59.899 -2.635 RESID 64 (I): CB 38.963 38.963 39.531 -0.568 RESID 64 (I): H 9.279 9.279 8.095 1.184 RESID 65 (I): N 123.874 123.874 126.729 -2.855 RESID 65 (I): HA 4.080 4.080 4.259 -0.179 RESID 65 (I): CA 59.624 59.624 58.732 0.892 RESID 65 (I): CB 39.313 39.313 37.850 1.463 RESID 65 (I): H 8.447 8.447 8.628 -0.181 RESID 66 (F): N 130.454 130.454 126.797 3.657 RESID 66 (F): HA 5.398 5.398 4.958 0.440 RESID 66 (F): CA 54.513 54.513 58.251 -3.738 RESID 66 (F): CB 40.034 40.034 40.220 -0.186 RESID 66 (F): H 9.942 9.942 8.727 1.215 RESID 67 (V): N 130.593 130.593 122.720 7.873 RESID 67 (V): HA 3.930 3.930 4.646 -0.716 RESID 67 (V): CA 60.704 60.704 60.312 0.392 RESID 67 (V): CB 31.645 31.645 35.073 -3.428 RESID 67 (V): H 9.013 9.013 8.211 0.802 RESID 68 (S): N 121.628 121.628 113.655 7.973 RESID 68 (S): HA 4.388 4.388 4.111 0.277 RESID 68 (S): CA 58.545 58.545 58.976 -0.431 RESID 68 (S): CB 65.099 65.099 64.242 0.857 RESID 68 (S): H 8.722 8.722 8.277 0.445 RESID 69 (S): N 123.847 123.847 117.246 6.601 RESID 69 (S): HA 5.054 5.054 4.185 0.869 RESID 69 (S): CA 58.019 58.019 59.517 -1.498 RESID 69 (S): CB 62.658 62.658 62.949 -0.291 RESID 69 (S): H 8.317 8.317 8.585 -0.268 RESID 70 (D): N 121.367 121.367 124.087 -2.720 RESID 70 (D): HA 4.862 4.862 5.019 -0.157 RESID 70 (D): CA 57.500 57.500 53.614 3.886 RESID 70 (D): CB 43.024 43.024 41.594 1.430 RESID 70 (D): H 9.394 9.394 8.802 0.592 RESID 71 (R): N 119.732 119.732 118.354 1.378 RESID 71 (R): HA 4.189 4.189 2.303 1.886 RESID 71 (R): CA 57.946 57.946 57.057 0.888 RESID 71 (R): CB 30.408 30.408 29.006 1.402 RESID 71 (R): H 9.984 9.984 7.834 2.150 RESID 72 (S): N 109.111 109.111 111.831 -2.720 RESID 72 (S): HA 4.341 4.341 4.061 0.280 RESID 72 (S): CA 57.149 57.149 56.718 0.431 RESID 72 (S): CB 65.998 65.998 61.675 4.323 RESID 72 (S): H 7.284 7.284 7.268 0.016 RESID 73 (E): N 124.185 124.185 125.197 -1.012 RESID 73 (E): HA 2.976 2.976 3.495 -0.519 RESID 73 (E): CA 59.207 59.207 58.830 0.377 RESID 73 (E): CB 30.047 30.047 28.830 1.217 RESID 73 (E): H 8.626 8.626 8.569 0.057 RESID 74 (D): N 117.913 117.913 119.260 -1.347 RESID 74 (D): HA 4.458 4.458 4.100 0.358 RESID 74 (D): CA 57.830 57.830 58.263 -0.433 RESID 74 (D): CB 40.244 40.244 39.956 0.288 RESID 74 (D): H 8.207 8.207 8.119 0.088 RESID 75 (D): N 120.112 120.112 119.243 0.869 RESID 75 (D): HA 4.262 4.262 4.351 -0.089 RESID 75 (D): CA 57.515 57.515 57.075 0.440 RESID 75 (D): CB 41.136 41.136 39.930 1.206 RESID 75 (D): H 7.859 7.859 8.163 -0.304 RESID 76 (M): N 121.229 121.229 119.299 1.930 RESID 76 (M): HA 4.355 4.355 3.661 0.694 RESID 76 (M): CA 59.524 59.524 59.395 0.129 RESID 76 (M): CB 31.829 31.829 32.684 -0.855 RESID 76 (M): H 7.635 7.635 7.319 0.316 RESID 77 (F): N 116.424 116.424 115.883 0.541 RESID 77 (F): HA 4.254 4.254 4.430 -0.176 RESID 77 (F): CA 63.403 63.403 57.516 5.887 RESID 77 (F): CB 38.677 38.677 36.679 1.998 RESID 77 (F): H 7.809 7.809 7.005 0.804 RESID 78 (Q): N 121.132 121.132 120.476 0.656 RESID 78 (Q): HA 4.001 4.001 4.154 -0.153 RESID 78 (Q): CA 59.255 59.255 59.196 0.059 RESID 78 (Q): CB 27.991 27.991 28.878 -0.887 RESID 78 (Q): H 8.378 8.378 8.510 -0.132 RESID 79 (Y): N 120.392 120.392 119.564 0.828 RESID 79 (Y): HA 4.251 4.251 4.458 -0.207 RESID 79 (Y): CA 56.748 56.748 62.193 -5.445 RESID 79 (Y): CB 37.493 37.493 38.432 -0.939 RESID 79 (Y): H 8.211 8.211 8.540 -0.329 RESID 80 (M): N 116.007 116.007 118.570 -2.563 RESID 80 (M): HA 3.102 3.102 4.809 -1.706 RESID 80 (M): CA 59.245 59.245 58.525 0.720 RESID 80 (M): CB 34.241 34.241 33.434 0.807 RESID 80 (M): H 7.858 7.858 7.903 -0.045 RESID 81 (M): N 115.868 115.868 115.927 -0.059 RESID 81 (M): HA 4.026 4.026 4.199 -0.173 RESID 81 (M): CA 57.124 57.124 57.489 -0.365 RESID 81 (M): CB 31.568 31.568 32.398 -0.830 RESID 81 (M): H 8.344 8.344 7.809 0.535 RESID 82 (E): N 119.568 119.568 118.285 1.283 RESID 82 (E): HA 4.081 4.081 4.088 -0.007 RESID 82 (E): CA 59.506 59.506 58.534 0.972 RESID 82 (E): CB 31.068 31.068 30.328 0.740 RESID 82 (E): H 8.174 8.174 8.150 0.024 RESID 83 (S): N 106.148 106.148 108.433 -2.285 RESID 83 (S): HA 4.723 4.723 4.453 0.270 RESID 83 (S): CA 58.177 58.177 58.415 -0.238 RESID 83 (S): CB 66.549 66.549 64.499 2.050 RESID 83 (S): H 7.883 7.883 7.252 0.631 RESID 84 (H): N 119.993 119.993 121.135 -1.142 RESID 84 (H): HA 3.766 3.766 4.206 -0.440 RESID 84 (H): CA 57.834 57.834 55.149 2.685 RESID 84 (H): CB 30.971 30.971 29.797 1.174 RESID 84 (H): H 7.732 7.732 7.599 0.133 RESID 85 (G): CA 44.663 44.663 44.934 -0.271 RESID 86 (D): N 121.042 121.042 122.401 -1.359 RESID 86 (D): HA 4.701 4.701 4.787 -0.086 RESID 86 (D): CA 53.352 53.352 52.939 0.413 RESID 86 (D): CB 38.923 38.923 39.861 -0.938 RESID 86 (D): H 8.616 8.616 7.735 0.881 RESID 87 (W): N 118.463 118.463 118.680 -0.217 RESID 87 (W): HA 5.075 5.075 4.755 0.320 RESID 87 (W): CA 54.955 54.955 57.751 -2.796 RESID 87 (W): CB 27.092 27.092 30.259 -3.167 RESID 87 (W): H 7.293 7.293 7.546 -0.253 RESID 88 (L): N 117.483 117.483 118.158 -0.675 RESID 88 (L): HA 5.205 5.205 4.905 0.300 RESID 88 (L): CA 53.637 53.637 53.827 -0.190 RESID 88 (L): CB 46.927 46.927 45.806 1.121 RESID 88 (L): H 7.857 7.857 8.434 -0.577 RESID 89 (A): N 119.521 119.521 121.879 -2.358 RESID 89 (A): HA 5.492 5.492 4.999 0.493 RESID 89 (A): CA 51.070 51.070 51.389 -0.319 RESID 89 (A): CB 23.184 23.184 22.381 0.803 RESID 89 (A): H 9.062 9.062 8.218 0.844 RESID 90 (I): N 121.459 121.459 124.120 -2.661 RESID 90 (I): HA 4.367 4.367 4.268 0.099 RESID 90 (I): CA 59.316 59.316 59.438 -0.122 RESID 90 (I): CB 39.208 39.208 37.516 1.692 RESID 90 (I): H 7.955 7.955 8.296 -0.341 RESID 91 (P): HA 4.192 4.192 4.336 -0.144 RESID 91 (P): CA 64.387 64.387 63.067 1.320 RESID 91 (P): CB 31.901 31.901 31.627 0.274 RESID 92 (Y): N 125.534 125.534 119.472 6.062 RESID 92 (Y): HA 3.849 3.849 4.043 -0.194 RESID 92 (Y): CA 60.635 60.635 60.083 0.552 RESID 92 (Y): CB 39.190 39.190 37.361 1.829 RESID 92 (Y): H 8.882 8.882 8.247 0.635 RESID 93 (R): N 122.924 122.924 117.967 4.957 RESID 93 (R): HA 3.427 3.427 4.269 -0.842 RESID 93 (R): CA 57.434 57.434 55.864 1.569 RESID 93 (R): CB 27.798 27.798 29.374 -1.576 RESID 93 (R): H 8.907 8.907 7.397 1.510 RESID 94 (S): N 112.618 112.618 117.737 -5.119 RESID 94 (S): HA 4.427 4.427 4.655 -0.228 RESID 94 (S): CA 57.839 57.839 57.127 0.712 RESID 94 (S): CB 65.984 65.984 62.389 3.595 RESID 94 (S): H 7.564 7.564 8.672 -1.108 RESID 95 (G): CA 48.202 48.202 48.385 -0.183 RESID 96 (P): HA 4.331 4.331 4.041 0.290 RESID 96 (P): CA 65.763 65.763 65.289 0.474 RESID 96 (P): CB 31.787 31.787 31.289 0.498 RESID 97 (A): N 118.058 118.058 119.408 -1.350 RESID 97 (A): HA 3.840 3.840 4.221 -0.381 RESID 97 (A): CA 55.311 55.311 54.957 0.354 RESID 97 (A): CB 17.730 17.730 18.686 -0.956 RESID 97 (A): H 7.086 7.086 8.850 -1.764 RESID 98 (S): N 116.381 116.381 116.317 0.064 RESID 98 (S): HA 4.070 4.070 4.021 0.049 RESID 98 (S): CA 61.361 61.361 61.347 0.014 RESID 98 (S): CB 62.183 62.183 62.746 -0.563 RESID 98 (S): H 7.828 7.828 8.487 -0.659 RESID 99 (N): N 121.093 121.093 121.149 -0.056 RESID 99 (N): HA 4.197 4.197 4.328 -0.131 RESID 99 (N): CA 55.886 55.886 56.253 -0.367 RESID 99 (N): CB 37.363 37.363 37.913 -0.550 RESID 99 (N): H 8.356 8.356 7.994 0.362 RESID 100 (V): N 119.270 119.270 119.435 -0.165 RESID 100 (V): HA 3.333 3.333 3.507 -0.174 RESID 100 (V): CA 66.160 66.160 66.717 -0.557 RESID 100 (V): CB 31.516 31.516 31.425 0.091 RESID 100 (V): H 8.296 8.296 7.514 0.782 RESID 101 (T): N 116.662 116.662 116.420 0.242 RESID 101 (T): HA 3.724 3.724 3.973 -0.249 RESID 101 (T): CA 67.133 67.133 66.692 0.441 RESID 101 (T): CB 68.846 68.846 67.914 0.932 RESID 101 (T): H 7.319 7.319 7.539 -0.220 RESID 102 (A): N 120.931 120.931 122.333 -1.402 RESID 102 (A): HA 4.024 4.024 4.183 -0.159 RESID 102 (A): CA 54.125 54.125 54.332 -0.207 RESID 102 (A): CB 18.201 18.201 18.193 0.008 RESID 102 (A): H 7.539 7.539 8.347 -0.808 RESID 103 (K): N 119.846 119.846 119.181 0.665 RESID 103 (K): HA 3.687 3.687 3.994 -0.307 RESID 103 (K): CA 58.707 58.707 58.308 0.399 RESID 103 (K): CB 32.022 32.022 32.323 -0.301 RESID 103 (K): H 7.896 7.896 7.819 0.077 RESID 104 (Y): N 112.332 112.332 117.316 -4.984 RESID 104 (Y): HA 4.578 4.578 4.380 0.199 RESID 104 (Y): CA 57.934 57.934 59.158 -1.224 RESID 104 (Y): CB 38.245 38.245 38.895 -0.651 RESID 104 (Y): H 6.948 6.948 7.634 -0.686 RESID 105 (G): N 108.921 108.921 106.553 2.368 RESID 105 (G): CA 47.053 47.053 45.392 1.661 RESID 105 (G): H 7.505 7.505 7.638 -0.133 RESID 106 (I): N 117.119 117.119 121.282 -4.163 RESID 106 (I): HA 3.729 3.729 3.992 -0.263 RESID 106 (I): CA 59.402 59.402 62.992 -3.590 RESID 106 (I): CB 35.437 35.437 37.324 -1.887 RESID 106 (I): H 7.119 7.119 8.128 -1.009 RESID 107 (T): HA 4.285 4.285 4.200 0.085 RESID 107 (T): CA 60.991 60.991 63.401 -2.410 RESID 107 (T): CB 69.799 69.799 67.789 2.010 RESID 108 (G): N 110.872 110.872 108.753 2.119 RESID 108 (G): CA 44.987 44.987 44.230 0.757 RESID 108 (G): H 7.633 7.633 7.964 -0.331 RESID 109 (I): N 112.955 112.955 119.463 -6.508 RESID 109 (I): HA 4.391 4.391 4.165 0.226 RESID 109 (I): CA 58.377 58.377 58.046 0.331 RESID 109 (I): CB 39.976 39.976 36.100 3.876 RESID 109 (I): H 7.735 7.735 7.574 0.161 RESID 110 (P): HA 5.134 5.134 4.748 0.386 RESID 110 (P): CA 61.464 61.464 62.522 -1.058 RESID 110 (P): CB 36.267 36.267 32.615 3.652 RESID 111 (A): N 122.173 122.173 124.513 -2.340 RESID 111 (A): HA 4.641 4.641 4.559 0.082 RESID 111 (A): CA 51.798 51.798 51.693 0.105 RESID 111 (A): CB 22.743 22.743 22.105 0.638 RESID 111 (A): H 8.723 8.723 8.193 0.530 RESID 112 (L): N 126.013 126.013 121.794 4.219 RESID 112 (L): HA 5.749 5.749 4.951 0.798 RESID 112 (L): CA 53.943 53.943 53.892 0.051 RESID 112 (L): CB 44.871 44.871 45.405 -0.534 RESID 112 (L): H 9.376 9.376 8.359 1.017 RESID 113 (V): N 129.217 129.217 125.812 3.405 RESID 113 (V): HA 4.415 4.415 3.983 0.432 RESID 113 (V): CA 61.503 61.503 61.381 0.122 RESID 113 (V): CB 34.724 34.724 32.678 2.046 RESID 113 (V): H 9.041 9.041 8.667 0.374 RESID 114 (I): N 127.341 127.341 129.253 -1.912 RESID 114 (I): HA 4.587 4.587 4.407 0.180 RESID 114 (I): CA 57.496 57.496 58.267 -0.771 RESID 114 (I): CB 35.291 35.291 36.819 -1.528 RESID 114 (I): H 8.931 8.931 7.784 1.147 RESID 115 (V): N 123.619 123.619 122.971 0.648 RESID 115 (V): HA 4.977 4.977 4.849 0.128 RESID 115 (V): CA 59.128 59.128 59.442 -0.314 RESID 115 (V): CB 36.184 36.184 36.140 0.044 RESID 115 (V): H 9.395 9.395 8.955 0.440 RESID 116 (K): N 120.342 120.342 123.400 -3.058 RESID 116 (K): HA 4.750 4.750 4.292 0.458 RESID 116 (K): CA 56.252 56.252 56.893 -0.641 RESID 116 (K): CB 34.246 34.246 32.926 1.319 RESID 116 (K): H 8.757 8.757 9.059 -0.302 RESID 117 (K): N 120.924 120.924 124.894 -3.970 RESID 117 (K): HA 3.767 3.767 4.011 -0.244 RESID 117 (K): CA 59.716 59.716 59.294 0.422 RESID 117 (K): CB 31.720 31.720 32.247 -0.527 RESID 117 (K): H 7.816 7.816 8.842 -1.026 RESID 118 (D): N 113.398 113.398 116.853 -3.455 RESID 118 (D): HA 4.321 4.321 4.541 -0.220 RESID 118 (D): CA 53.613 53.613 54.699 -1.086 RESID 118 (D): CB 39.919 39.919 41.569 -1.650 RESID 118 (D): H 7.467 7.467 8.313 -0.846 RESID 119 (G): N 109.597 109.597 107.674 1.923 RESID 119 (G): CA 44.876 44.876 45.219 -0.344 RESID 119 (G): H 8.727 8.727 8.269 0.458 RESID 120 (T): N 119.672 119.672 115.613 4.059 RESID 120 (T): HA 3.904 3.904 4.452 -0.548 RESID 120 (T): CA 64.691 64.691 61.969 2.722 RESID 120 (T): CB 68.816 68.816 69.026 -0.210 RESID 120 (T): H 8.269 8.269 7.856 0.413 RESID 121 (L): N 129.303 129.303 127.532 1.771 RESID 121 (L): HA 4.136 4.136 4.197 -0.061 RESID 121 (L): CA 56.730 56.730 55.736 0.994 RESID 121 (L): CB 42.736 42.736 42.079 0.657 RESID 121 (L): H 8.775 8.775 8.880 -0.105 RESID 122 (I): N 126.490 126.490 123.683 2.807 RESID 122 (I): HA 4.104 4.104 4.339 -0.235 RESID 122 (I): CA 62.904 62.904 60.967 1.937 RESID 122 (I): CB 38.394 38.394 40.284 -1.890 RESID 122 (I): H 8.996 8.996 7.826 1.170 RESID 123 (S): N 109.492 109.492 115.164 -5.672 RESID 123 (S): HA 4.682 4.682 4.676 0.006 RESID 123 (S): CA 56.933 56.933 57.652 -0.719 RESID 123 (S): CB 65.242 65.242 64.642 0.600 RESID 123 (S): H 7.883 7.883 7.625 0.258 RESID 124 (M): N 125.779 125.779 125.374 0.405 RESID 124 (M): HA 4.802 4.802 4.136 0.665 RESID 124 (M): CA 54.851 54.851 57.030 -2.179 RESID 124 (M): CB 31.795 31.795 32.543 -0.748 RESID 124 (M): H 9.306 9.306 8.608 0.698 RESID 125 (N): N 120.193 120.193 117.823 2.370 RESID 125 (N): HA 5.281 5.281 4.497 0.784 RESID 125 (N): CA 51.599 51.599 53.414 -1.815 RESID 125 (N): CB 38.458 38.458 37.486 0.972 RESID 125 (N): H 8.668 8.668 8.439 0.229 RESID 126 (G): N 107.012 107.012 108.174 -1.162 RESID 126 (G): CA 48.235 48.235 45.426 2.809 RESID 126 (G): H 7.797 7.797 9.019 -1.222 RESID 127 (R): N 120.831 120.831 122.400 -1.569 RESID 127 (R): HA 3.910 3.910 4.253 -0.343 RESID 127 (R): CA 59.246 59.246 60.006 -0.760 RESID 127 (R): CB 29.783 29.783 29.713 0.070 RESID 127 (R): H 8.532 8.532 7.897 0.634 RESID 128 (G): N 106.888 106.888 106.740 0.148 RESID 128 (G): CA 46.893 46.893 47.290 -0.397 RESID 128 (G): H 7.772 7.772 9.090 -1.318 RESID 129 (E): N 122.097 122.097 121.342 0.755 RESID 129 (E): HA 4.050 4.050 4.059 -0.009 RESID 129 (E): CA 59.847 59.847 58.999 0.848 RESID 129 (E): CB 29.415 29.415 28.839 0.576 RESID 129 (E): H 8.182 8.182 8.020 0.162 RESID 130 (V): N 119.726 119.726 121.117 -1.391 RESID 130 (V): HA 3.627 3.627 3.331 0.296 RESID 130 (V): CA 66.988 66.988 65.874 1.114 RESID 130 (V): CB 31.900 31.900 30.995 0.905 RESID 130 (V): H 8.694 8.694 8.661 0.033 RESID 131 (Q): N 118.808 118.808 117.991 0.817 RESID 131 (Q): HA 3.985 3.985 3.912 0.073 RESID 131 (Q): CA 59.851 59.851 58.465 1.386 RESID 131 (Q): CB 28.784 28.784 28.526 0.258 RESID 131 (Q): H 8.431 8.431 8.021 0.410 RESID 132 (S): N 109.979 109.979 114.939 -4.960 RESID 132 (S): HA 4.408 4.408 4.314 0.094 RESID 132 (S): CA 60.679 60.679 60.840 -0.161 RESID 132 (S): CB 64.038 64.038 63.941 0.097 RESID 132 (S): H 7.854 7.854 8.145 -0.291 RESID 133 (L): N 118.698 118.698 120.443 -1.745 RESID 133 (L): HA 4.487 4.487 4.429 0.058 RESID 133 (L): CA 54.887 54.887 54.712 0.175 RESID 133 (L): CB 44.817 44.817 42.310 2.507 RESID 133 (L): H 8.360 8.360 8.092 0.268 RESID 134 (G): N 112.911 112.911 108.060 4.851 RESID 134 (G): CA 44.954 44.954 45.897 -0.943 RESID 134 (G): H 8.593 8.593 8.070 0.523 RESID 135 (P): HA 4.082 4.082 4.239 -0.157 RESID 135 (P): CA 65.072 65.072 64.345 0.727 RESID 135 (P): CB 31.842 31.842 31.598 0.244 RESID 136 (R): N 117.221 117.221 118.299 -1.078 RESID 136 (R): HA 3.993 3.993 4.315 -0.322 RESID 136 (R): CA 57.940 57.940 57.806 0.134 RESID 136 (R): CB 28.873 28.873 29.324 -0.451 RESID 136 (R): H 7.372 7.372 8.049 -0.677 RESID 137 (A): N 122.743 122.743 123.852 -1.109 RESID 137 (A): HA 3.297 3.297 4.419 -1.122 RESID 137 (A): CA 54.266 54.266 53.724 0.542 RESID 137 (A): CB 17.601 17.601 18.185 -0.584 RESID 137 (A): H 7.977 7.977 7.830 0.147 RESID 138 (F): N 113.225 113.225 119.677 -6.452 RESID 138 (F): HA 3.412 3.412 3.952 -0.540 RESID 138 (F): CA 60.876 60.876 60.911 -0.035 RESID 138 (F): CB 39.989 39.989 38.909 1.080 RESID 138 (F): H 6.594 6.594 7.601 -1.007 RESID 139 (Q): N 114.760 114.760 118.542 -3.782 RESID 139 (Q): HA 3.663 3.663 3.657 0.006 RESID 139 (Q): CA 58.134 58.134 58.553 -0.419 RESID 139 (Q): CB 27.627 27.627 28.434 -0.807 RESID 139 (Q): H 6.994 6.994 7.797 -0.803 RESID 140 (N): N 115.701 115.701 118.170 -2.469 RESID 140 (N): HA 4.297 4.297 4.548 -0.251 RESID 140 (N): CA 55.090 55.090 55.925 -0.835 RESID 140 (N): CB 37.213 37.213 38.450 -1.237 RESID 140 (N): H 6.664 6.664 8.406 -1.742 RESID 141 (W): N 121.066 121.066 118.631 2.435 RESID 141 (W): HA 4.417 4.417 4.498 -0.081 RESID 141 (W): CA 57.380 57.380 58.850 -1.470 RESID 141 (W): CB 28.675 28.675 29.178 -0.503 RESID 141 (W): H 7.326 7.326 8.204 -0.878 RESID 142 (A): N 117.032 117.032 116.597 0.435 RESID 142 (A): HA 3.925 3.925 4.327 -0.402 RESID 142 (A): CA 52.776 52.776 50.761 2.015 RESID 142 (A): CB 18.420 18.420 19.269 -0.849 RESID 142 (A): H 7.772 7.772 7.177 0.595 N HA C CA CB H RESID 4 (I): -2.944 0.326 ----- -3.491 1.023 -0.988 RESID 5 (Q): -1.217 -0.055 ----- -0.061 0.620 -1.051 RESID 6 (G): 0.114 ----- ----- 1.623 ----- 0.325 RESID 7 (I): -2.743 0.065 ----- 0.858 -0.142 -0.395 RESID 8 (K): -0.403 -0.023 ----- 0.950 -0.481 -0.316 RESID 9 (L): -3.646 0.328 ----- -0.965 -0.309 -0.186 RESID 10 (V): -5.562 0.627 ----- -1.555 1.427 0.845 RESID 11 (K): -3.645 0.042 ----- 0.305 0.504 -0.791 RESID 12 (K): -2.647 0.682 ----- -0.082 0.764 0.620 RESID 13 (N): -2.209 -0.117 ----- -1.413 -0.127 -0.708 RESID 14 (R): -2.711 -0.097 ----- 1.131 0.020 0.495 RESID 15 (C): 1.696 -0.296 ----- 2.615 -2.859 -0.173 RESID 16 (E): 2.367 -0.175 ----- -0.061 -0.457 0.019 RESID 17 (V): -2.893 0.044 ----- -0.745 -1.020 0.108 RESID 18 (N): 2.516 -0.374 ----- 1.114 1.266 0.297 RESID 19 (A): -0.237 -0.245 ----- 1.155 0.764 0.527 RESID 20 (N): -2.192 -0.225 ----- -0.212 -1.150 0.140 RESID 21 (E): 1.904 -0.331 ----- 0.392 0.175 -0.536 RESID 22 (A): -2.178 -0.064 ----- -0.119 0.508 0.033 RESID 23 (L): -4.572 0.082 ----- -1.966 -0.646 -0.212 RESID 24 (K): 5.718 -0.010 ----- ----- ----- -0.732 RESID 25 (D): ----- -0.085 ----- -2.270 ----- ----- RESID 27 (D): ----- 0.305 ----- 1.695 3.209 ----- RESID 28 (I): 1.981 0.053 ----- -0.827 -1.625 0.590 RESID 29 (I): 5.794 -0.015 ----- -2.235 -2.647 0.005 RESID 30 (G): -0.382 ----- ----- 0.427 ----- -0.320 RESID 31 (F): -1.124 0.503 ----- -0.393 0.700 0.320 RESID 32 (Y): -1.392 1.028 ----- -3.660 ----- 0.249 RESID 33 (F): 2.862 0.428 ----- 1.635 -0.786 1.522 RESID 34 (S): -4.724 0.475 ----- ----- 2.134 -1.261 RESID 35 (A): -4.174 0.441 ----- -2.849 4.655 -1.227 RESID 36 (H): 11.344 -1.305 ----- -0.061 4.378 1.717 RESID 37 (W): -11.154 -0.303 ----- -3.812 -0.387 -0.723 RESID 38 (C): 8.036 1.555 ----- -1.866 1.781 -0.726 RESID 42 (R): ----- -0.310 ----- 2.735 -0.681 ----- RESID 43 (G): 18.291 ----- ----- 1.149 ----- -0.768 RESID 44 (F): -0.625 0.258 ----- -1.170 0.426 -0.126 RESID 45 (T): -0.398 -0.308 ----- 0.935 1.003 -0.238 RESID 46 (P): ----- 0.042 ----- 0.345 0.269 ----- RESID 47 (I): 0.030 0.002 ----- -0.745 -0.144 -1.313 RESID 48 (L): 1.181 -0.298 ----- -1.019 0.478 -0.822 RESID 49 (A): 1.312 0.232 ----- 1.253 -0.450 1.060 RESID 50 (D): 1.234 -0.226 ----- 0.019 -0.781 0.312 RESID 51 (M): 0.047 -0.301 ----- 1.268 -1.017 -0.170 RESID 52 (Y): 1.709 -0.542 ----- 2.368 3.315 -0.194 RESID 53 (S): -3.889 0.517 ----- 0.834 -0.162 0.317 RESID 54 (E): -3.140 -0.103 ----- 0.934 0.207 -0.320 RESID 55 (L): -0.915 0.040 ----- -0.141 -1.161 -0.329 RESID 56 (V): 0.589 0.004 ----- -0.905 0.444 0.194 RESID 57 (D): 2.673 0.114 ----- 0.218 -0.600 0.110 RESID 58 (D): 1.840 0.141 ----- 0.053 0.611 -0.174 RESID 59 (S): -1.381 -0.056 ----- -0.520 -1.328 -0.165 RESID 60 (A): 0.143 0.179 ----- -1.896 -0.310 -0.462 RESID 61 (P): ----- 0.523 ----- -1.456 -1.188 ----- RESID 62 (F): 12.892 1.053 ----- -1.198 3.288 0.420 RESID 63 (E): 6.516 2.243 ----- -0.437 1.812 -0.234 RESID 64 (I): 3.512 0.051 ----- -2.635 -0.568 1.184 RESID 65 (I): -2.855 -0.179 ----- 0.892 1.463 -0.181 RESID 66 (F): 3.657 0.440 ----- -3.738 -0.186 1.215 RESID 67 (V): 7.873 -0.716 ----- 0.392 -3.428 0.802 RESID 68 (S): 7.973 0.277 ----- -0.431 0.857 0.445 RESID 69 (S): 6.601 0.869 ----- -1.498 -0.291 -0.268 RESID 70 (D): -2.720 -0.157 ----- 3.886 1.430 0.592 RESID 71 (R): 1.378 1.886 ----- 0.888 1.402 2.150 RESID 72 (S): -2.720 0.280 ----- 0.431 4.323 0.016 RESID 73 (E): -1.012 -0.519 ----- 0.377 1.217 0.057 RESID 74 (D): -1.347 0.358 ----- -0.433 0.288 0.088 RESID 75 (D): 0.869 -0.089 ----- 0.440 1.206 -0.304 RESID 76 (M): 1.930 0.694 ----- 0.129 -0.855 0.316 RESID 77 (F): 0.541 -0.176 ----- 5.887 1.998 0.804 RESID 78 (Q): 0.656 -0.153 ----- 0.059 -0.887 -0.132 RESID 79 (Y): 0.828 -0.207 ----- -5.445 -0.939 -0.329 RESID 80 (M): -2.563 -1.706 ----- 0.720 0.807 -0.045 RESID 81 (M): -0.059 -0.173 ----- -0.365 -0.830 0.535 RESID 82 (E): 1.283 -0.007 ----- 0.972 0.740 0.024 RESID 83 (S): -2.285 0.270 ----- -0.238 2.050 0.631 RESID 84 (H): -1.142 -0.440 ----- 2.685 1.174 0.133 RESID 85 (G): ----- ----- ----- -0.271 ----- ----- RESID 86 (D): -1.359 -0.086 ----- 0.413 -0.938 0.881 RESID 87 (W): -0.217 0.320 ----- -2.796 -3.167 -0.253 RESID 88 (L): -0.675 0.300 ----- -0.190 1.121 -0.577 RESID 89 (A): -2.358 0.493 ----- -0.319 0.803 0.844 RESID 90 (I): -2.661 0.099 ----- -0.122 1.692 -0.341 RESID 91 (P): ----- -0.144 ----- 1.320 0.274 ----- RESID 92 (Y): 6.062 -0.194 ----- 0.552 1.829 0.635 RESID 93 (R): 4.957 -0.842 ----- 1.569 -1.576 1.510 RESID 94 (S): -5.119 -0.228 ----- 0.712 3.595 -1.108 RESID 95 (G): ----- ----- ----- -0.183 ----- ----- RESID 96 (P): ----- 0.290 ----- 0.474 0.498 ----- RESID 97 (A): -1.350 -0.381 ----- 0.354 -0.956 -1.764 RESID 98 (S): 0.064 0.049 ----- 0.014 -0.563 -0.659 RESID 99 (N): -0.056 -0.131 ----- -0.367 -0.550 0.362 RESID 100 (V): -0.165 -0.174 ----- -0.557 0.091 0.782 RESID 101 (T): 0.242 -0.249 ----- 0.441 0.932 -0.220 RESID 102 (A): -1.402 -0.159 ----- -0.207 0.008 -0.808 RESID 103 (K): 0.665 -0.307 ----- 0.399 -0.301 0.077 RESID 104 (Y): -4.984 0.199 ----- -1.224 -0.651 -0.686 RESID 105 (G): 2.368 ----- ----- 1.661 ----- -0.133 RESID 106 (I): -4.163 -0.263 ----- -3.590 -1.887 -1.009 RESID 107 (T): ----- 0.085 ----- -2.410 2.010 ----- RESID 108 (G): 2.119 ----- ----- 0.757 ----- -0.331 RESID 109 (I): -6.508 0.226 ----- 0.331 3.876 0.161 RESID 110 (P): ----- 0.386 ----- -1.058 3.652 ----- RESID 111 (A): -2.340 0.082 ----- 0.105 0.638 0.530 RESID 112 (L): 4.219 0.798 ----- 0.051 -0.534 1.017 RESID 113 (V): 3.405 0.432 ----- 0.122 2.046 0.374 RESID 114 (I): -1.912 0.180 ----- -0.771 -1.528 1.147 RESID 115 (V): 0.648 0.128 ----- -0.314 0.044 0.440 RESID 116 (K): -3.058 0.458 ----- -0.641 1.319 -0.302 RESID 117 (K): -3.970 -0.244 ----- 0.422 -0.527 -1.026 RESID 118 (D): -3.455 -0.220 ----- -1.086 -1.650 -0.846 RESID 119 (G): 1.923 ----- ----- -0.344 ----- 0.458 RESID 120 (T): 4.059 -0.548 ----- 2.722 -0.210 0.413 RESID 121 (L): 1.771 -0.061 ----- 0.994 0.657 -0.105 RESID 122 (I): 2.807 -0.235 ----- 1.937 -1.890 1.170 RESID 123 (S): -5.672 0.006 ----- -0.719 0.600 0.258 RESID 124 (M): 0.405 0.665 ----- -2.179 -0.748 0.698 RESID 125 (N): 2.370 0.784 ----- -1.815 0.972 0.229 RESID 126 (G): -1.162 ----- ----- 2.809 ----- -1.222 RESID 127 (R): -1.569 -0.343 ----- -0.760 0.070 0.634 RESID 128 (G): 0.148 ----- ----- -0.397 ----- -1.318 RESID 129 (E): 0.755 -0.009 ----- 0.848 0.576 0.162 RESID 130 (V): -1.391 0.296 ----- 1.114 0.905 0.033 RESID 131 (Q): 0.817 0.073 ----- 1.386 0.258 0.410 RESID 132 (S): -4.960 0.094 ----- -0.161 0.097 -0.291 RESID 133 (L): -1.745 0.058 ----- 0.175 2.507 0.268 RESID 134 (G): 4.851 ----- ----- -0.943 ----- 0.523 RESID 135 (P): ----- -0.157 ----- 0.727 0.244 ----- RESID 136 (R): -1.078 -0.322 ----- 0.134 -0.451 -0.677 RESID 137 (A): -1.109 -1.122 ----- 0.542 -0.584 0.147 RESID 138 (F): -6.452 -0.540 ----- -0.035 1.080 -1.007 RESID 139 (Q): -3.782 0.006 ----- -0.419 -0.807 -0.803 RESID 140 (N): -2.469 -0.251 ----- -0.835 -1.237 -1.742 RESID 141 (W): 2.435 -0.081 ----- -1.470 -0.503 -0.878 RESID 142 (A): 0.435 -0.402 ----- 2.015 -0.849 0.595 DATA CS_STAT_INFO N RMS: 3.930 ppm Count: 123 Average Difference: -0.085 +/- 3.945 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 147 Average Difference: -0.048 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.558 ppm Count: 134 Average Difference: 0.087 +/- 1.561 ppm DATA CS_STAT_INFO CB RMS: 1.520 ppm Count: 122 Average Difference: -0.293 +/- 1.498 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 123 Average Difference: 0.009 +/- 0.714 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.624 -0.001 RESID 3 (F): CA 57.933 57.933 56.839 1.094 RESID 3 (F): CB 38.383 38.383 41.686 -3.303 RESID 4 (I): N 112.467 112.467 118.146 -5.679 RESID 4 (I): HA 4.450 4.450 4.160 0.290 RESID 4 (I): CA 59.220 59.220 62.367 -3.147 RESID 4 (I): CB 38.837 38.837 37.955 0.882 RESID 4 (I): H 7.069 7.069 8.436 -1.367 RESID 5 (Q): N 120.035 120.035 121.423 -1.388 RESID 5 (Q): HA 4.022 4.022 3.931 0.091 RESID 5 (Q): CA 57.379 57.379 57.773 -0.394 RESID 5 (Q): CB 28.378 28.378 27.779 0.599 RESID 5 (Q): H 7.269 7.269 8.361 -1.092 RESID 6 (G): N 111.913 111.913 110.969 0.944 RESID 6 (G): CA 46.222 46.222 44.643 1.579 RESID 6 (G): H 8.616 8.616 8.187 0.429 RESID 7 (I): N 114.203 114.203 117.235 -3.032 RESID 7 (I): HA 4.692 4.692 4.588 0.104 RESID 7 (I): CA 60.192 60.192 59.682 0.510 RESID 7 (I): CB 39.846 39.846 39.525 0.321 RESID 7 (I): H 7.209 7.209 7.488 -0.279 RESID 8 (K): N 120.089 120.089 120.368 -0.279 RESID 8 (K): HA 4.835 4.835 4.742 0.093 RESID 8 (K): CA 55.430 55.430 54.404 1.026 RESID 8 (K): CB 33.160 33.160 33.230 -0.070 RESID 8 (K): H 8.000 8.000 8.311 -0.311 RESID 9 (L): N 120.612 120.612 124.361 -3.749 RESID 9 (L): HA 4.935 4.935 4.601 0.334 RESID 9 (L): CA 52.867 52.867 53.902 -1.035 RESID 9 (L): CB 44.827 44.827 45.928 -1.101 RESID 9 (L): H 8.624 8.624 8.955 -0.331 RESID 10 (V): N 113.845 113.845 121.335 -7.490 RESID 10 (V): HA 5.527 5.527 4.690 0.837 RESID 10 (V): CA 59.176 59.176 60.942 -1.766 RESID 10 (V): CB 36.182 36.182 33.606 2.576 RESID 10 (V): H 9.139 9.139 8.501 0.638 RESID 11 (K): N 119.776 119.776 127.416 -7.640 RESID 11 (K): HA 4.836 4.836 4.370 0.466 RESID 11 (K): CA 54.883 54.883 56.810 -1.927 RESID 11 (K): CB 34.935 34.935 32.659 2.276 RESID 11 (K): H 7.814 7.814 8.050 -0.236 RESID 12 (K): N 118.274 118.274 121.976 -3.702 RESID 12 (K): HA 4.404 4.404 3.916 0.488 RESID 12 (K): CA 58.682 58.682 58.924 -0.242 RESID 12 (K): CB 32.850 32.850 31.924 0.926 RESID 12 (K): H 9.552 9.552 8.133 1.419 RESID 13 (N): N 114.092 114.092 116.803 -2.711 RESID 13 (N): HA 4.487 4.487 4.466 0.021 RESID 13 (N): CA 51.666 51.666 53.417 -1.751 RESID 13 (N): CB 37.336 37.336 37.295 0.041 RESID 13 (N): H 7.205 7.205 8.347 -1.142 RESID 14 (R): N 111.154 111.154 114.049 -2.895 RESID 14 (R): HA 3.413 3.413 3.250 0.163 RESID 14 (R): CA 58.275 58.275 56.842 1.433 RESID 14 (R): CB 26.937 26.937 26.773 0.164 RESID 14 (R): H 8.282 8.282 7.821 0.461 RESID 15 (C): N 118.810 118.810 117.715 1.095 RESID 15 (C): HA 4.274 4.274 4.522 -0.248 RESID 15 (C): CA 60.224 60.224 56.985 3.239 RESID 15 (C): CB 27.713 27.713 29.776 -2.063 RESID 15 (C): H 7.474 7.474 7.674 -0.200 RESID 16 (E): N 122.509 122.509 122.327 0.182 RESID 16 (E): HA 5.253 5.253 5.253 0.000 RESID 16 (E): CA 54.994 54.994 54.828 0.166 RESID 16 (E): CB 32.624 32.624 32.617 0.007 RESID 16 (E): H 8.453 8.453 8.115 0.338 RESID 17 (V): N 117.902 117.902 115.997 1.905 RESID 17 (V): HA 4.522 4.522 4.537 -0.015 RESID 17 (V): CA 59.238 59.238 59.825 -0.587 RESID 17 (V): CB 35.254 35.254 35.033 0.221 RESID 17 (V): H 9.125 9.125 8.986 0.139 RESID 18 (N): N 123.419 123.419 120.911 2.508 RESID 18 (N): HA 4.719 4.719 4.902 -0.183 RESID 18 (N): CA 53.869 53.869 52.271 1.598 RESID 18 (N): CB 39.195 39.195 39.256 -0.061 RESID 18 (N): H 8.961 8.961 8.486 0.475 RESID 19 (A): N 129.850 129.850 129.404 0.446 RESID 19 (A): HA 3.718 3.718 3.891 -0.173 RESID 19 (A): CA 56.346 56.346 55.146 1.200 RESID 19 (A): CB 19.577 19.577 18.760 0.817 RESID 19 (A): H 9.176 9.176 8.863 0.313 RESID 20 (N): N 113.712 113.712 115.877 -2.165 RESID 20 (N): HA 4.152 4.152 4.364 -0.212 RESID 20 (N): CA 55.907 55.907 56.638 -0.731 RESID 20 (N): CB 37.001 37.001 38.465 -1.464 RESID 20 (N): H 8.731 8.731 8.169 0.562 RESID 21 (E): N 117.952 117.952 116.207 1.745 RESID 21 (E): HA 4.128 4.128 4.385 -0.257 RESID 21 (E): CA 58.099 58.099 57.582 0.517 RESID 21 (E): CB 30.190 30.190 30.248 -0.058 RESID 21 (E): H 7.289 7.289 8.214 -0.925 RESID 22 (A): N 120.956 120.956 123.857 -2.901 RESID 22 (A): HA 4.111 4.111 4.142 -0.031 RESID 22 (A): CA 54.368 54.368 54.553 -0.185 RESID 22 (A): CB 19.106 19.106 18.718 0.388 RESID 22 (A): H 8.337 8.337 8.047 0.290 RESID 23 (L): N 112.581 112.581 117.903 -5.322 RESID 23 (L): HA 4.309 4.309 4.438 -0.129 RESID 23 (L): CA 53.335 53.335 54.814 -1.479 RESID 23 (L): CB 41.111 41.111 40.768 0.343 RESID 23 (L): H 7.716 7.716 7.865 -0.149 RESID 24 (K): N 122.640 122.640 118.852 3.788 RESID 24 (K): HA 3.920 3.920 3.925 -0.005 RESID 24 (K): H 7.044 7.044 7.572 -0.528 RESID 25 (D): HA 4.160 4.160 4.182 -0.022 RESID 25 (D): CA 52.643 52.643 54.699 -2.055 RESID 27 (D): HA 4.881 4.881 4.643 0.238 RESID 27 (D): CA 55.908 55.908 53.921 1.987 RESID 27 (D): CB 44.256 44.256 40.051 4.205 RESID 28 (I): N 120.259 120.259 118.663 1.596 RESID 28 (I): HA 4.573 4.573 4.383 0.190 RESID 28 (I): CA 59.769 59.769 60.812 -1.042 RESID 28 (I): CB 41.055 41.055 42.096 -1.041 RESID 28 (I): H 7.934 7.934 7.566 0.368 RESID 29 (I): N 127.457 127.457 122.718 4.739 RESID 29 (I): HA 4.659 4.659 4.965 -0.306 RESID 29 (I): CA 57.773 57.773 59.758 -1.985 RESID 29 (I): CB 40.713 40.713 43.251 -2.538 RESID 29 (I): H 9.065 9.065 8.889 0.176 RESID 30 (G): N 111.140 111.140 111.975 -0.835 RESID 30 (G): CA 44.064 44.064 43.682 0.382 RESID 30 (G): H 8.562 8.562 9.182 -0.620 RESID 31 (F): N 125.329 125.329 126.637 -1.308 RESID 31 (F): HA 5.069 5.069 4.460 0.609 RESID 31 (F): CA 57.068 57.068 57.547 -0.479 RESID 31 (F): CB 41.092 41.092 40.320 0.772 RESID 31 (F): H 9.470 9.470 9.157 0.313 RESID 32 (Y): N 125.400 125.400 126.579 -1.179 RESID 32 (Y): HA 5.613 5.613 4.540 1.073 RESID 32 (Y): CA 52.968 52.968 56.465 -3.497 RESID 32 (Y): H 8.741 8.741 8.252 0.489 RESID 33 (F): N 129.909 129.909 127.339 2.570 RESID 33 (F): HA 5.192 5.192 4.648 0.544 RESID 33 (F): CA 56.531 56.531 55.847 0.684 RESID 33 (F): CB 39.000 39.000 40.708 -1.708 RESID 33 (F): H 9.387 9.387 7.872 1.515 RESID 34 (S): N 113.113 113.113 119.314 -6.201 RESID 34 (S): HA 4.879 4.879 4.407 0.472 RESID 34 (S): CB 65.434 65.434 63.711 1.723 RESID 34 (S): H 7.580 7.580 8.696 -1.116 RESID 35 (A): N 123.128 123.128 129.990 -6.862 RESID 35 (A): HA 4.738 4.738 4.643 0.095 RESID 35 (A): CA 52.077 52.077 54.546 -2.469 RESID 35 (A): CB 23.102 23.102 18.971 4.131 RESID 35 (A): H 7.802 7.802 9.034 -1.232 RESID 36 (H): N 122.771 122.771 113.254 9.517 RESID 36 (H): HA 2.823 2.823 4.357 -1.534 RESID 36 (H): CA 57.855 57.855 57.910 -0.055 RESID 36 (H): CB 31.728 31.728 28.576 3.152 RESID 36 (H): H 10.288 10.288 8.884 1.404 RESID 37 (W): N 108.536 108.536 119.878 -11.342 RESID 37 (W): HA 4.223 4.223 4.591 -0.368 RESID 37 (W): CA 54.864 54.864 59.465 -4.601 RESID 37 (W): CB 29.149 29.149 29.279 -0.129 RESID 37 (W): H 6.593 6.593 7.812 -1.219 RESID 38 (C): N 125.838 125.838 118.798 7.040 RESID 38 (C): HA 4.629 4.629 3.456 1.173 RESID 38 (C): CA 56.001 56.001 58.094 -2.093 RESID 38 (C): CB 27.529 27.529 25.064 2.465 RESID 38 (C): H 6.215 6.215 6.923 -0.708 RESID 42 (R): HA 4.105 4.105 4.586 -0.481 RESID 42 (R): CA 59.824 59.824 57.865 1.959 RESID 42 (R): CB 29.910 29.910 30.934 -1.024 RESID 43 (G): N 128.650 128.650 110.740 17.910 RESID 43 (G): CA 45.937 45.937 44.700 1.237 RESID 43 (G): H 7.890 7.890 8.831 -0.941 RESID 44 (F): N 120.767 120.767 121.144 -0.377 RESID 44 (F): HA 4.730 4.730 4.652 0.078 RESID 44 (F): CA 59.866 59.866 57.965 1.901 RESID 44 (F): CB 40.427 40.427 39.709 0.718 RESID 44 (F): H 7.815 7.815 8.005 -0.190 RESID 45 (T): N 115.897 115.897 118.085 -2.188 RESID 45 (T): HA 3.609 3.609 3.859 -0.250 RESID 45 (T): CA 69.120 69.120 67.748 1.372 RESID 45 (T): CB 67.356 67.356 66.492 0.864 RESID 45 (T): H 8.500 8.500 8.260 0.240 RESID 46 (P): HA 4.362 4.362 4.240 0.122 RESID 46 (P): CA 66.061 66.061 65.433 0.628 RESID 46 (P): CB 31.392 31.392 30.805 0.587 RESID 47 (I): N 117.027 117.027 115.756 1.271 RESID 47 (I): HA 3.791 3.791 4.051 -0.260 RESID 47 (I): CA 63.751 63.751 64.168 -0.417 RESID 47 (I): CB 37.475 37.475 38.078 -0.603 RESID 47 (I): H 6.655 6.655 7.166 -0.511 RESID 48 (L): N 122.971 122.971 121.129 1.842 RESID 48 (L): HA 3.786 3.786 4.139 -0.353 RESID 48 (L): CA 56.969 56.969 57.191 -0.222 RESID 48 (L): CB 41.199 41.199 40.940 0.259 RESID 48 (L): H 7.243 7.243 7.289 -0.046 RESID 49 (A): N 121.915 121.915 120.613 1.302 RESID 49 (A): HA 4.202 4.202 4.205 -0.003 RESID 49 (A): CA 55.975 55.975 54.612 1.363 RESID 49 (A): CB 17.774 17.774 18.482 -0.708 RESID 49 (A): H 9.042 9.042 8.595 0.447 RESID 50 (D): N 120.079 120.079 119.594 0.485 RESID 50 (D): HA 4.427 4.427 4.630 -0.203 RESID 50 (D): CA 57.459 57.459 56.354 1.105 RESID 50 (D): CB 40.472 40.472 41.126 -0.654 RESID 50 (D): H 8.019 8.019 7.820 0.199 RESID 51 (M): N 120.355 120.355 119.867 0.488 RESID 51 (M): HA 3.972 3.972 4.249 -0.277 RESID 51 (M): CA 59.159 59.159 59.380 -0.221 RESID 51 (M): CB 31.618 31.618 32.815 -1.197 RESID 51 (M): H 7.631 7.631 7.682 -0.051 RESID 52 (Y): N 120.407 120.407 119.264 1.143 RESID 52 (Y): HA 4.044 4.044 4.518 -0.474 RESID 52 (Y): CA 62.364 62.364 59.153 3.211 RESID 52 (Y): CB 40.451 40.451 37.505 2.946 RESID 52 (Y): H 9.021 9.021 8.799 0.222 RESID 53 (S): N 112.817 112.817 116.628 -3.811 RESID 53 (S): HA 4.027 4.027 3.372 0.655 RESID 53 (S): CA 61.640 61.640 61.593 0.047 RESID 53 (S): CB 62.744 62.744 62.464 0.280 RESID 53 (S): H 8.386 8.386 8.021 0.365 RESID 54 (E): N 120.417 120.417 123.027 -2.610 RESID 54 (E): HA 4.016 4.016 4.087 -0.071 RESID 54 (E): CA 59.511 59.511 59.046 0.465 RESID 54 (E): CB 29.338 29.338 29.436 -0.098 RESID 54 (E): H 7.375 7.375 7.653 -0.278 RESID 55 (L): N 119.441 119.441 120.828 -1.387 RESID 55 (L): HA 3.927 3.927 3.883 0.044 RESID 55 (L): CA 57.682 57.682 57.659 0.023 RESID 55 (L): CB 40.928 40.928 42.002 -1.074 RESID 55 (L): H 7.829 7.829 8.426 -0.597 RESID 56 (V): N 120.577 120.577 119.643 0.934 RESID 56 (V): HA 3.772 3.772 3.636 0.136 RESID 56 (V): CA 66.239 66.239 67.254 -1.015 RESID 56 (V): CB 31.202 31.202 30.765 0.437 RESID 56 (V): H 8.645 8.645 8.375 0.270 RESID 57 (D): N 123.460 123.460 120.817 2.643 RESID 57 (D): HA 4.442 4.442 4.276 0.166 RESID 57 (D): CA 57.111 57.111 56.902 0.209 RESID 57 (D): CB 40.082 40.082 40.614 -0.532 RESID 57 (D): H 7.917 7.917 7.718 0.199 RESID 58 (D): N 118.978 118.978 117.039 1.939 RESID 58 (D): HA 4.840 4.840 4.686 0.154 RESID 58 (D): CA 53.803 53.803 53.711 0.092 RESID 58 (D): CB 41.372 41.372 40.708 0.664 RESID 58 (D): H 7.359 7.359 7.567 -0.208 RESID 59 (S): N 111.821 111.821 113.353 -1.532 RESID 59 (S): HA 4.004 4.004 4.051 -0.047 RESID 59 (S): CA 58.617 58.617 59.535 -0.918 RESID 59 (S): CB 61.189 61.189 62.013 -0.824 RESID 59 (S): H 8.040 8.040 8.322 -0.282 RESID 60 (A): N 123.200 123.200 122.765 0.435 RESID 60 (A): HA 4.349 4.349 4.003 0.346 RESID 60 (A): CA 50.440 50.440 52.684 -2.244 RESID 60 (A): CB 18.541 18.541 18.755 -0.214 RESID 60 (A): H 8.109 8.109 8.308 -0.199 RESID 61 (P): HA 4.978 4.978 4.467 0.511 RESID 61 (P): CA 62.309 62.309 62.590 -0.281 RESID 61 (P): CB 28.792 28.792 30.271 -1.479 RESID 62 (F): N 126.510 126.510 114.406 12.104 RESID 62 (F): HA 6.034 6.034 4.863 1.171 RESID 62 (F): CA 54.489 54.489 56.215 -1.726 RESID 62 (F): CB 44.450 44.450 41.032 3.418 RESID 62 (F): H 8.521 8.521 7.320 1.201 RESID 63 (E): N 126.522 126.522 120.045 6.477 RESID 63 (E): HA 5.024 5.024 3.135 1.889 RESID 63 (E): CA 52.972 52.972 53.670 -0.698 RESID 63 (E): CB 34.988 34.988 33.693 1.295 RESID 63 (E): H 7.775 7.775 8.303 -0.528 RESID 64 (I): N 126.357 126.357 123.347 3.010 RESID 64 (I): HA 4.443 4.443 4.807 -0.364 RESID 64 (I): CA 57.264 57.264 60.645 -3.381 RESID 64 (I): CB 38.963 38.963 40.138 -1.175 RESID 64 (I): H 9.279 9.279 8.377 0.902 RESID 65 (I): N 123.874 123.874 126.861 -2.987 RESID 65 (I): HA 4.080 4.080 4.316 -0.236 RESID 65 (I): CA 59.624 59.624 58.746 0.878 RESID 65 (I): CB 39.313 39.313 37.801 1.512 RESID 65 (I): H 8.447 8.447 8.677 -0.230 RESID 66 (F): N 130.454 130.454 127.162 3.292 RESID 66 (F): HA 5.398 5.398 4.853 0.545 RESID 66 (F): CA 54.513 54.513 58.312 -3.799 RESID 66 (F): CB 40.034 40.034 39.727 0.307 RESID 66 (F): H 9.942 9.942 8.779 1.163 RESID 67 (V): N 130.593 130.593 122.093 8.500 RESID 67 (V): HA 3.930 3.930 4.859 -0.929 RESID 67 (V): CA 60.704 60.704 59.349 1.355 RESID 67 (V): CB 31.645 31.645 35.243 -3.598 RESID 67 (V): H 9.013 9.013 7.945 1.068 RESID 68 (S): N 121.628 121.628 113.641 7.987 RESID 68 (S): HA 4.388 4.388 4.319 0.069 RESID 68 (S): CA 58.545 58.545 58.331 0.214 RESID 68 (S): CB 65.099 65.099 64.400 0.699 RESID 68 (S): H 8.722 8.722 8.433 0.289 RESID 69 (S): N 123.847 123.847 116.819 7.028 RESID 69 (S): HA 5.054 5.054 4.245 0.809 RESID 69 (S): CA 58.019 58.019 59.667 -1.648 RESID 69 (S): CB 62.658 62.658 62.645 0.013 RESID 69 (S): H 8.317 8.317 8.722 -0.405 RESID 70 (D): N 121.367 121.367 122.744 -1.377 RESID 70 (D): HA 4.862 4.862 5.103 -0.241 RESID 70 (D): CA 57.500 57.500 53.307 4.193 RESID 70 (D): CB 43.024 43.024 41.816 1.208 RESID 70 (D): H 9.394 9.394 8.858 0.536 RESID 71 (R): N 119.732 119.732 117.009 2.723 RESID 71 (R): HA 4.189 4.189 2.212 1.977 RESID 71 (R): CA 57.946 57.946 56.924 1.022 RESID 71 (R): CB 30.408 30.408 28.967 1.441 RESID 71 (R): H 9.984 9.984 7.821 2.163 RESID 72 (S): N 109.111 109.111 112.147 -3.036 RESID 72 (S): HA 4.341 4.341 3.964 0.377 RESID 72 (S): CA 57.149 57.149 57.081 0.068 RESID 72 (S): CB 65.998 65.998 62.812 3.187 RESID 72 (S): H 7.284 7.284 7.297 -0.013 RESID 73 (E): N 124.185 124.185 127.437 -3.252 RESID 73 (E): HA 2.976 2.976 3.431 -0.455 RESID 73 (E): CA 59.207 59.207 59.644 -0.437 RESID 73 (E): CB 30.047 30.047 29.575 0.472 RESID 73 (E): H 8.626 8.626 8.465 0.161 RESID 74 (D): N 117.913 117.913 119.323 -1.410 RESID 74 (D): HA 4.458 4.458 4.160 0.298 RESID 74 (D): CA 57.830 57.830 56.686 1.144 RESID 74 (D): CB 40.244 40.244 39.802 0.442 RESID 74 (D): H 8.207 8.207 7.527 0.680 RESID 75 (D): N 120.112 120.112 120.183 -0.071 RESID 75 (D): HA 4.262 4.262 4.109 0.153 RESID 75 (D): CA 57.515 57.515 56.071 1.444 RESID 75 (D): CB 41.136 41.136 39.578 1.558 RESID 75 (D): H 7.859 7.859 8.505 -0.646 RESID 76 (M): N 121.229 121.229 120.230 0.999 RESID 76 (M): HA 4.355 4.355 4.080 0.275 RESID 76 (M): CA 59.524 59.524 58.905 0.619 RESID 76 (M): CB 31.829 31.829 32.563 -0.734 RESID 76 (M): H 7.635 7.635 7.314 0.321 RESID 77 (F): N 116.424 116.424 115.938 0.486 RESID 77 (F): HA 4.254 4.254 4.357 -0.103 RESID 77 (F): CA 63.403 63.403 57.455 5.949 RESID 77 (F): CB 38.677 38.677 37.036 1.641 RESID 77 (F): H 7.809 7.809 6.863 0.946 RESID 78 (Q): N 121.132 121.132 120.699 0.433 RESID 78 (Q): HA 4.001 4.001 4.127 -0.126 RESID 78 (Q): CA 59.255 59.255 59.494 -0.239 RESID 78 (Q): CB 27.991 27.991 28.635 -0.644 RESID 78 (Q): H 8.378 8.378 8.534 -0.156 RESID 79 (Y): N 120.392 120.392 119.085 1.307 RESID 79 (Y): HA 4.251 4.251 4.661 -0.410 RESID 79 (Y): CA 56.748 56.748 59.664 -2.916 RESID 79 (Y): CB 37.493 37.493 38.191 -0.698 RESID 79 (Y): H 8.211 8.211 7.820 0.391 RESID 80 (M): N 116.007 116.007 118.668 -2.661 RESID 80 (M): HA 3.102 3.102 4.600 -1.498 RESID 80 (M): CA 59.245 59.245 58.610 0.635 RESID 80 (M): CB 34.241 34.241 32.919 1.322 RESID 80 (M): H 7.858 7.858 7.812 0.046 RESID 81 (M): N 115.868 115.868 116.747 -0.879 RESID 81 (M): HA 4.026 4.026 4.312 -0.286 RESID 81 (M): CA 57.124 57.124 57.671 -0.547 RESID 81 (M): CB 31.568 31.568 32.624 -1.056 RESID 81 (M): H 8.344 8.344 7.948 0.396 RESID 82 (E): N 119.568 119.568 118.776 0.792 RESID 82 (E): HA 4.081 4.081 4.165 -0.084 RESID 82 (E): CA 59.506 59.506 58.298 1.208 RESID 82 (E): CB 31.068 31.068 30.221 0.847 RESID 82 (E): H 8.174 8.174 8.213 -0.039 RESID 83 (S): N 106.148 106.148 109.545 -3.397 RESID 83 (S): HA 4.723 4.723 4.424 0.299 RESID 83 (S): CA 58.177 58.177 58.488 -0.311 RESID 83 (S): CB 66.549 66.549 63.350 3.199 RESID 83 (S): H 7.883 7.883 7.582 0.301 RESID 84 (H): N 119.993 119.993 121.702 -1.709 RESID 84 (H): HA 3.766 3.766 4.145 -0.379 RESID 84 (H): CA 57.834 57.834 55.426 2.408 RESID 84 (H): CB 30.971 30.971 30.921 0.050 RESID 84 (H): H 7.732 7.732 7.531 0.201 RESID 85 (G): CA 44.663 44.663 44.949 -0.286 RESID 86 (D): N 121.042 121.042 119.218 1.824 RESID 86 (D): HA 4.701 4.701 4.640 0.061 RESID 86 (D): CA 53.352 53.352 51.759 1.593 RESID 86 (D): CB 38.923 38.923 39.577 -0.654 RESID 86 (D): H 8.616 8.616 7.435 1.181 RESID 87 (W): N 118.463 118.463 119.092 -0.629 RESID 87 (W): HA 5.075 5.075 4.837 0.238 RESID 87 (W): CA 54.955 54.955 57.824 -2.869 RESID 87 (W): CB 27.092 27.092 29.882 -2.790 RESID 87 (W): H 7.293 7.293 7.842 -0.549 RESID 88 (L): N 117.483 117.483 115.523 1.960 RESID 88 (L): HA 5.205 5.205 4.763 0.442 RESID 88 (L): CA 53.637 53.637 52.983 0.655 RESID 88 (L): CB 46.927 46.927 43.868 3.059 RESID 88 (L): H 7.857 7.857 8.471 -0.614 RESID 89 (A): N 119.521 119.521 120.497 -0.976 RESID 89 (A): HA 5.492 5.492 4.875 0.617 RESID 89 (A): CA 51.070 51.070 51.214 -0.144 RESID 89 (A): CB 23.184 23.184 22.476 0.709 RESID 89 (A): H 9.062 9.062 7.832 1.230 RESID 90 (I): N 121.459 121.459 123.813 -2.354 RESID 90 (I): HA 4.367 4.367 4.249 0.118 RESID 90 (I): CA 59.316 59.316 59.465 -0.149 RESID 90 (I): CB 39.208 39.208 37.466 1.742 RESID 90 (I): H 7.955 7.955 8.407 -0.452 RESID 91 (P): HA 4.192 4.192 4.378 -0.186 RESID 91 (P): CA 64.387 64.387 63.053 1.334 RESID 91 (P): CB 31.901 31.901 31.631 0.270 RESID 92 (Y): N 125.534 125.534 121.203 4.331 RESID 92 (Y): HA 3.849 3.849 4.144 -0.295 RESID 92 (Y): CA 60.635 60.635 59.835 0.800 RESID 92 (Y): CB 39.190 39.190 37.110 2.080 RESID 92 (Y): H 8.882 8.882 8.405 0.477 RESID 93 (R): N 122.924 122.924 117.644 5.280 RESID 93 (R): HA 3.427 3.427 4.306 -0.879 RESID 93 (R): CA 57.434 57.434 55.910 1.524 RESID 93 (R): CB 27.798 27.798 29.477 -1.679 RESID 93 (R): H 8.907 8.907 7.335 1.572 RESID 94 (S): N 112.618 112.618 117.982 -5.364 RESID 94 (S): HA 4.427 4.427 4.680 -0.253 RESID 94 (S): CA 57.839 57.839 56.941 0.898 RESID 94 (S): CB 65.984 65.984 62.158 3.826 RESID 94 (S): H 7.564 7.564 8.659 -1.095 RESID 95 (G): CA 48.202 48.202 48.417 -0.215 RESID 96 (P): HA 4.331 4.331 4.075 0.256 RESID 96 (P): CA 65.763 65.763 65.282 0.481 RESID 96 (P): CB 31.787 31.787 31.340 0.448 RESID 97 (A): N 118.058 118.058 119.141 -1.083 RESID 97 (A): HA 3.840 3.840 4.291 -0.451 RESID 97 (A): CA 55.311 55.311 55.158 0.153 RESID 97 (A): CB 17.730 17.730 18.473 -0.743 RESID 97 (A): H 7.086 7.086 8.907 -1.821 RESID 98 (S): N 116.381 116.381 115.811 0.570 RESID 98 (S): HA 4.070 4.070 4.072 -0.002 RESID 98 (S): CA 61.361 61.361 61.407 -0.046 RESID 98 (S): CB 62.183 62.183 63.332 -1.149 RESID 98 (S): H 7.828 7.828 8.417 -0.589 RESID 99 (N): N 121.093 121.093 119.735 1.358 RESID 99 (N): HA 4.197 4.197 4.340 -0.143 RESID 99 (N): CA 55.886 55.886 56.062 -0.176 RESID 99 (N): CB 37.363 37.363 38.553 -1.190 RESID 99 (N): H 8.356 8.356 7.982 0.374 RESID 100 (V): N 119.270 119.270 119.556 -0.286 RESID 100 (V): HA 3.333 3.333 3.591 -0.258 RESID 100 (V): CA 66.160 66.160 66.977 -0.816 RESID 100 (V): CB 31.516 31.516 31.538 -0.022 RESID 100 (V): H 8.296 8.296 7.683 0.613 RESID 101 (T): N 116.662 116.662 116.004 0.658 RESID 101 (T): HA 3.724 3.724 3.774 -0.050 RESID 101 (T): CA 67.133 67.133 66.733 0.400 RESID 101 (T): CB 68.846 68.846 68.127 0.719 RESID 101 (T): H 7.319 7.319 7.436 -0.117 RESID 102 (A): N 120.931 120.931 122.823 -1.892 RESID 102 (A): HA 4.024 4.024 4.074 -0.050 RESID 102 (A): CA 54.125 54.125 54.209 -0.084 RESID 102 (A): CB 18.201 18.201 18.269 -0.068 RESID 102 (A): H 7.539 7.539 8.507 -0.968 RESID 103 (K): N 119.846 119.846 119.314 0.532 RESID 103 (K): HA 3.687 3.687 3.959 -0.272 RESID 103 (K): CA 58.707 58.707 58.453 0.254 RESID 103 (K): CB 32.022 32.022 32.358 -0.335 RESID 103 (K): H 7.896 7.896 7.886 0.010 RESID 104 (Y): N 112.332 112.332 116.757 -4.425 RESID 104 (Y): HA 4.578 4.578 4.418 0.160 RESID 104 (Y): CA 57.934 57.934 59.331 -1.397 RESID 104 (Y): CB 38.245 38.245 39.024 -0.779 RESID 104 (Y): H 6.948 6.948 7.494 -0.546 RESID 105 (G): N 108.921 108.921 107.740 1.181 RESID 105 (G): CA 47.053 47.053 45.403 1.651 RESID 105 (G): H 7.505 7.505 7.352 0.153 RESID 106 (I): N 117.119 117.119 119.870 -2.751 RESID 106 (I): HA 3.729 3.729 4.107 -0.378 RESID 106 (I): CA 59.402 59.402 62.253 -2.851 RESID 106 (I): CB 35.437 35.437 37.508 -2.071 RESID 106 (I): H 7.119 7.119 7.881 -0.762 RESID 107 (T): HA 4.285 4.285 4.368 -0.083 RESID 107 (T): CA 60.991 60.991 62.513 -1.522 RESID 107 (T): CB 69.799 69.799 69.407 0.392 RESID 108 (G): N 110.872 110.872 110.594 0.278 RESID 108 (G): CA 44.987 44.987 44.281 0.706 RESID 108 (G): H 7.633 7.633 7.969 -0.336 RESID 109 (I): N 112.955 112.955 120.233 -7.278 RESID 109 (I): HA 4.391 4.391 4.186 0.205 RESID 109 (I): CA 58.377 58.377 58.334 0.043 RESID 109 (I): CB 39.976 39.976 36.097 3.879 RESID 109 (I): H 7.735 7.735 7.639 0.096 RESID 110 (P): HA 5.134 5.134 4.797 0.337 RESID 110 (P): CA 61.464 61.464 62.590 -1.126 RESID 110 (P): CB 36.267 36.267 32.832 3.435 RESID 111 (A): N 122.173 122.173 124.558 -2.385 RESID 111 (A): HA 4.641 4.641 4.670 -0.029 RESID 111 (A): CA 51.798 51.798 51.877 -0.079 RESID 111 (A): CB 22.743 22.743 22.125 0.618 RESID 111 (A): H 8.723 8.723 8.440 0.283 RESID 112 (L): N 126.013 126.013 121.255 4.758 RESID 112 (L): HA 5.749 5.749 5.176 0.573 RESID 112 (L): CA 53.943 53.943 53.571 0.372 RESID 112 (L): CB 44.871 44.871 45.591 -0.720 RESID 112 (L): H 9.376 9.376 8.602 0.774 RESID 113 (V): N 129.217 129.217 125.957 3.260 RESID 113 (V): HA 4.415 4.415 4.203 0.212 RESID 113 (V): CA 61.503 61.503 61.342 0.161 RESID 113 (V): CB 34.724 34.724 32.729 1.995 RESID 113 (V): H 9.041 9.041 8.839 0.202 RESID 114 (I): N 127.341 127.341 129.660 -2.319 RESID 114 (I): HA 4.587 4.587 4.383 0.204 RESID 114 (I): CA 57.496 57.496 58.191 -0.695 RESID 114 (I): CB 35.291 35.291 36.359 -1.069 RESID 114 (I): H 8.931 8.931 8.024 0.907 RESID 115 (V): N 123.619 123.619 122.927 0.692 RESID 115 (V): HA 4.977 4.977 4.829 0.148 RESID 115 (V): CA 59.128 59.128 58.984 0.144 RESID 115 (V): CB 36.184 36.184 35.704 0.480 RESID 115 (V): H 9.395 9.395 8.827 0.568 RESID 116 (K): N 120.342 120.342 122.951 -2.609 RESID 116 (K): HA 4.750 4.750 4.321 0.429 RESID 116 (K): CA 56.252 56.252 56.306 -0.055 RESID 116 (K): CB 34.246 34.246 33.291 0.955 RESID 116 (K): H 8.757 8.757 9.047 -0.290 RESID 117 (K): N 120.924 120.924 122.360 -1.436 RESID 117 (K): HA 3.767 3.767 4.041 -0.274 RESID 117 (K): CA 59.716 59.716 58.945 0.771 RESID 117 (K): CB 31.720 31.720 32.119 -0.399 RESID 117 (K): H 7.816 7.816 8.332 -0.516 RESID 118 (D): N 113.398 113.398 115.389 -1.991 RESID 118 (D): HA 4.321 4.321 4.451 -0.130 RESID 118 (D): CA 53.613 53.613 54.502 -0.889 RESID 118 (D): CB 39.919 39.919 41.148 -1.229 RESID 118 (D): H 7.467 7.467 8.179 -0.712 RESID 119 (G): N 109.597 109.597 105.972 3.625 RESID 119 (G): CA 44.876 44.876 45.138 -0.262 RESID 119 (G): H 8.727 8.727 7.730 0.997 RESID 120 (T): N 119.672 119.672 115.967 3.705 RESID 120 (T): HA 3.904 3.904 4.293 -0.389 RESID 120 (T): CA 64.691 64.691 62.279 2.413 RESID 120 (T): CB 68.816 68.816 69.077 -0.261 RESID 120 (T): H 8.269 8.269 7.745 0.524 RESID 121 (L): N 129.303 129.303 129.144 0.159 RESID 121 (L): HA 4.136 4.136 4.176 -0.040 RESID 121 (L): CA 56.730 56.730 55.563 1.167 RESID 121 (L): CB 42.736 42.736 42.412 0.324 RESID 121 (L): H 8.775 8.775 8.852 -0.077 RESID 122 (I): N 126.490 126.490 124.281 2.209 RESID 122 (I): HA 4.104 4.104 4.336 -0.232 RESID 122 (I): CA 62.904 62.904 61.001 1.903 RESID 122 (I): CB 38.394 38.394 39.989 -1.595 RESID 122 (I): H 8.996 8.996 8.100 0.896 RESID 123 (S): N 109.492 109.492 116.472 -6.980 RESID 123 (S): HA 4.682 4.682 4.663 0.019 RESID 123 (S): CA 56.933 56.933 57.859 -0.926 RESID 123 (S): CB 65.242 65.242 65.160 0.082 RESID 123 (S): H 7.883 7.883 7.685 0.198 RESID 124 (M): N 125.779 125.779 123.574 2.205 RESID 124 (M): HA 4.802 4.802 4.374 0.428 RESID 124 (M): CA 54.851 54.851 55.048 -0.197 RESID 124 (M): CB 31.795 31.795 32.604 -0.809 RESID 124 (M): H 9.306 9.306 8.710 0.596 RESID 125 (N): N 120.193 120.193 116.881 3.312 RESID 125 (N): HA 5.281 5.281 4.901 0.380 RESID 125 (N): CA 51.599 51.599 51.944 -0.345 RESID 125 (N): CB 38.458 38.458 39.071 -0.613 RESID 125 (N): H 8.668 8.668 7.813 0.855 RESID 126 (G): N 107.012 107.012 110.224 -3.212 RESID 126 (G): CA 48.235 48.235 47.662 0.573 RESID 126 (G): H 7.797 7.797 8.193 -0.396 RESID 127 (R): N 120.831 120.831 121.228 -0.397 RESID 127 (R): HA 3.910 3.910 4.480 -0.570 RESID 127 (R): CA 59.246 59.246 57.249 1.997 RESID 127 (R): CB 29.783 29.783 29.781 0.002 RESID 127 (R): H 8.532 8.532 8.442 0.090 RESID 128 (G): N 106.888 106.888 110.074 -3.186 RESID 128 (G): CA 46.893 46.893 46.583 0.310 RESID 128 (G): H 7.772 7.772 8.757 -0.985 RESID 129 (E): N 122.097 122.097 121.985 0.112 RESID 129 (E): HA 4.050 4.050 4.208 -0.158 RESID 129 (E): CA 59.847 59.847 59.441 0.407 RESID 129 (E): CB 29.415 29.415 29.458 -0.043 RESID 129 (E): H 8.182 8.182 8.063 0.119 RESID 130 (V): N 119.726 119.726 119.901 -0.175 RESID 130 (V): HA 3.627 3.627 3.864 -0.237 RESID 130 (V): CA 66.988 66.988 66.726 0.262 RESID 130 (V): CB 31.900 31.900 31.716 0.184 RESID 130 (V): H 8.694 8.694 8.081 0.613 RESID 131 (Q): N 118.808 118.808 119.073 -0.265 RESID 131 (Q): HA 3.985 3.985 4.159 -0.174 RESID 131 (Q): CA 59.851 59.851 58.718 1.133 RESID 131 (Q): CB 28.784 28.784 28.643 0.141 RESID 131 (Q): H 8.431 8.431 7.647 0.784 RESID 132 (S): N 109.979 109.979 114.646 -4.667 RESID 132 (S): HA 4.408 4.408 4.334 0.074 RESID 132 (S): CA 60.679 60.679 61.342 -0.663 RESID 132 (S): CB 64.038 64.038 63.845 0.193 RESID 132 (S): H 7.854 7.854 7.976 -0.122 RESID 133 (L): N 118.698 118.698 119.267 -0.569 RESID 133 (L): HA 4.487 4.487 4.575 -0.088 RESID 133 (L): CA 54.887 54.887 54.545 0.342 RESID 133 (L): CB 44.817 44.817 42.925 1.892 RESID 133 (L): H 8.360 8.360 8.120 0.240 RESID 134 (G): N 112.911 112.911 108.474 4.437 RESID 134 (G): CA 44.954 44.954 46.133 -1.179 RESID 134 (G): H 8.593 8.593 8.406 0.187 RESID 135 (P): HA 4.082 4.082 4.118 -0.036 RESID 135 (P): CA 65.072 65.072 65.244 -0.172 RESID 135 (P): CB 31.842 31.842 31.484 0.358 RESID 136 (R): N 117.221 117.221 116.625 0.596 RESID 136 (R): HA 3.993 3.993 4.255 -0.262 RESID 136 (R): CA 57.940 57.940 57.747 0.193 RESID 136 (R): CB 28.873 28.873 29.300 -0.427 RESID 136 (R): H 7.372 7.372 7.902 -0.530 RESID 137 (A): N 122.743 122.743 123.640 -0.897 RESID 137 (A): HA 3.297 3.297 4.139 -0.842 RESID 137 (A): CA 54.266 54.266 53.995 0.271 RESID 137 (A): CB 17.601 17.601 18.017 -0.416 RESID 137 (A): H 7.977 7.977 8.388 -0.411 RESID 138 (F): N 113.225 113.225 119.831 -6.606 RESID 138 (F): HA 3.412 3.412 3.866 -0.454 RESID 138 (F): CA 60.876 60.876 60.005 0.871 RESID 138 (F): CB 39.989 39.989 38.540 1.449 RESID 138 (F): H 6.594 6.594 7.638 -1.044 RESID 139 (Q): N 114.760 114.760 117.074 -2.314 RESID 139 (Q): HA 3.663 3.663 3.471 0.192 RESID 139 (Q): CA 58.134 58.134 58.574 -0.440 RESID 139 (Q): CB 27.627 27.627 28.282 -0.655 RESID 139 (Q): H 6.994 6.994 7.559 -0.565 RESID 140 (N): N 115.701 115.701 117.637 -1.936 RESID 140 (N): HA 4.297 4.297 4.585 -0.288 RESID 140 (N): CA 55.090 55.090 56.177 -1.087 RESID 140 (N): CB 37.213 37.213 38.875 -1.662 RESID 140 (N): H 6.664 6.664 8.640 -1.976 RESID 141 (W): N 121.066 121.066 120.866 0.200 RESID 141 (W): HA 4.417 4.417 4.470 -0.053 RESID 141 (W): CA 57.380 57.380 59.394 -2.014 RESID 141 (W): CB 28.675 28.675 28.944 -0.269 RESID 141 (W): H 7.326 7.326 8.034 -0.708 RESID 142 (A): N 117.032 117.032 115.337 1.695 RESID 142 (A): HA 3.925 3.925 4.561 -0.636 RESID 142 (A): CA 52.776 52.776 50.812 1.964 RESID 142 (A): CB 18.420 18.420 19.639 -1.219 RESID 142 (A): H 7.772 7.772 7.388 0.384 N HA C CA CB H RESID 4 (I): -5.679 0.290 ----- -3.147 0.882 -1.367 RESID 5 (Q): -1.388 0.091 ----- -0.394 0.599 -1.092 RESID 6 (G): 0.944 ----- ----- 1.579 ----- 0.429 RESID 7 (I): -3.032 0.104 ----- 0.510 0.321 -0.279 RESID 8 (K): -0.279 0.093 ----- 1.026 -0.070 -0.311 RESID 9 (L): -3.749 0.334 ----- -1.035 -1.101 -0.331 RESID 10 (V): -7.490 0.837 ----- -1.766 2.576 0.638 RESID 11 (K): -7.640 0.466 ----- -1.927 2.276 -0.236 RESID 12 (K): -3.702 0.488 ----- -0.242 0.926 1.419 RESID 13 (N): -2.711 0.021 ----- -1.751 0.041 -1.142 RESID 14 (R): -2.895 0.163 ----- 1.433 0.164 0.461 RESID 15 (C): 1.095 -0.248 ----- 3.239 -2.063 -0.200 RESID 16 (E): 0.182 0.000 ----- 0.166 0.007 0.338 RESID 17 (V): 1.905 -0.015 ----- -0.587 0.221 0.139 RESID 18 (N): 2.508 -0.183 ----- 1.598 -0.061 0.475 RESID 19 (A): 0.446 -0.173 ----- 1.200 0.817 0.313 RESID 20 (N): -2.165 -0.212 ----- -0.731 -1.464 0.562 RESID 21 (E): 1.745 -0.257 ----- 0.517 -0.058 -0.925 RESID 22 (A): -2.901 -0.031 ----- -0.185 0.388 0.290 RESID 23 (L): -5.322 -0.129 ----- -1.479 0.343 -0.149 RESID 24 (K): 3.788 -0.005 ----- ----- ----- -0.528 RESID 25 (D): ----- -0.022 ----- -2.055 ----- ----- RESID 27 (D): ----- 0.238 ----- 1.987 4.205 ----- RESID 28 (I): 1.596 0.190 ----- -1.042 -1.041 0.368 RESID 29 (I): 4.739 -0.306 ----- -1.985 -2.538 0.176 RESID 30 (G): -0.835 ----- ----- 0.382 ----- -0.620 RESID 31 (F): -1.308 0.609 ----- -0.479 0.772 0.313 RESID 32 (Y): -1.179 1.073 ----- -3.497 ----- 0.489 RESID 33 (F): 2.570 0.544 ----- 0.684 -1.708 1.515 RESID 34 (S): -6.201 0.472 ----- ----- 1.723 -1.116 RESID 35 (A): -6.862 0.095 ----- -2.469 4.131 -1.232 RESID 36 (H): 9.517 -1.534 ----- -0.055 3.152 1.404 RESID 37 (W): -11.342 -0.368 ----- -4.601 -0.129 -1.219 RESID 38 (C): 7.040 1.173 ----- -2.093 2.465 -0.708 RESID 42 (R): ----- -0.481 ----- 1.959 -1.024 ----- RESID 43 (G): 17.910 ----- ----- 1.237 ----- -0.941 RESID 44 (F): -0.377 0.078 ----- 1.901 0.718 -0.190 RESID 45 (T): -2.188 -0.250 ----- 1.372 0.864 0.240 RESID 46 (P): ----- 0.122 ----- 0.628 0.587 ----- RESID 47 (I): 1.271 -0.260 ----- -0.417 -0.603 -0.511 RESID 48 (L): 1.842 -0.353 ----- -0.222 0.259 -0.046 RESID 49 (A): 1.302 -0.003 ----- 1.363 -0.708 0.447 RESID 50 (D): 0.485 -0.203 ----- 1.105 -0.654 0.199 RESID 51 (M): 0.488 -0.277 ----- -0.221 -1.197 -0.051 RESID 52 (Y): 1.143 -0.474 ----- 3.211 2.946 0.222 RESID 53 (S): -3.811 0.655 ----- 0.047 0.280 0.365 RESID 54 (E): -2.610 -0.071 ----- 0.465 -0.098 -0.278 RESID 55 (L): -1.387 0.044 ----- 0.023 -1.074 -0.597 RESID 56 (V): 0.934 0.136 ----- -1.015 0.437 0.270 RESID 57 (D): 2.643 0.166 ----- 0.209 -0.532 0.199 RESID 58 (D): 1.939 0.154 ----- 0.092 0.664 -0.208 RESID 59 (S): -1.532 -0.047 ----- -0.918 -0.824 -0.282 RESID 60 (A): 0.435 0.346 ----- -2.244 -0.214 -0.199 RESID 61 (P): ----- 0.511 ----- -0.281 -1.479 ----- RESID 62 (F): 12.104 1.171 ----- -1.726 3.418 1.201 RESID 63 (E): 6.477 1.889 ----- -0.698 1.295 -0.528 RESID 64 (I): 3.010 -0.364 ----- -3.381 -1.175 0.902 RESID 65 (I): -2.987 -0.236 ----- 0.878 1.512 -0.230 RESID 66 (F): 3.292 0.545 ----- -3.799 0.307 1.163 RESID 67 (V): 8.500 -0.929 ----- 1.355 -3.598 1.068 RESID 68 (S): 7.987 0.069 ----- 0.214 0.699 0.289 RESID 69 (S): 7.028 0.809 ----- -1.648 0.013 -0.405 RESID 70 (D): -1.377 -0.241 ----- 4.193 1.208 0.536 RESID 71 (R): 2.723 1.977 ----- 1.022 1.441 2.163 RESID 72 (S): -3.036 0.377 ----- 0.068 3.187 -0.013 RESID 73 (E): -3.252 -0.455 ----- -0.437 0.472 0.161 RESID 74 (D): -1.410 0.298 ----- 1.144 0.442 0.680 RESID 75 (D): -0.071 0.153 ----- 1.444 1.558 -0.646 RESID 76 (M): 0.999 0.275 ----- 0.619 -0.734 0.321 RESID 77 (F): 0.486 -0.103 ----- 5.949 1.641 0.946 RESID 78 (Q): 0.433 -0.126 ----- -0.239 -0.644 -0.156 RESID 79 (Y): 1.307 -0.410 ----- -2.916 -0.698 0.391 RESID 80 (M): -2.661 -1.498 ----- 0.635 1.322 0.046 RESID 81 (M): -0.879 -0.286 ----- -0.547 -1.056 0.396 RESID 82 (E): 0.792 -0.084 ----- 1.208 0.847 -0.039 RESID 83 (S): -3.397 0.299 ----- -0.311 3.199 0.301 RESID 84 (H): -1.709 -0.379 ----- 2.408 0.050 0.201 RESID 85 (G): ----- ----- ----- -0.286 ----- ----- RESID 86 (D): 1.824 0.061 ----- 1.593 -0.654 1.181 RESID 87 (W): -0.629 0.238 ----- -2.869 -2.790 -0.549 RESID 88 (L): 1.960 0.442 ----- 0.655 3.059 -0.614 RESID 89 (A): -0.976 0.617 ----- -0.144 0.709 1.230 RESID 90 (I): -2.354 0.118 ----- -0.149 1.742 -0.452 RESID 91 (P): ----- -0.186 ----- 1.334 0.270 ----- RESID 92 (Y): 4.331 -0.295 ----- 0.800 2.080 0.477 RESID 93 (R): 5.280 -0.879 ----- 1.524 -1.679 1.572 RESID 94 (S): -5.364 -0.253 ----- 0.898 3.826 -1.095 RESID 95 (G): ----- ----- ----- -0.215 ----- ----- RESID 96 (P): ----- 0.256 ----- 0.481 0.448 ----- RESID 97 (A): -1.083 -0.451 ----- 0.153 -0.743 -1.821 RESID 98 (S): 0.570 -0.002 ----- -0.046 -1.149 -0.589 RESID 99 (N): 1.358 -0.143 ----- -0.176 -1.190 0.374 RESID 100 (V): -0.286 -0.258 ----- -0.816 -0.022 0.613 RESID 101 (T): 0.658 -0.050 ----- 0.400 0.719 -0.117 RESID 102 (A): -1.892 -0.050 ----- -0.084 -0.068 -0.968 RESID 103 (K): 0.532 -0.272 ----- 0.254 -0.335 0.010 RESID 104 (Y): -4.425 0.160 ----- -1.397 -0.779 -0.546 RESID 105 (G): 1.181 ----- ----- 1.651 ----- 0.153 RESID 106 (I): -2.751 -0.378 ----- -2.851 -2.071 -0.762 RESID 107 (T): ----- -0.083 ----- -1.522 0.392 ----- RESID 108 (G): 0.278 ----- ----- 0.706 ----- -0.336 RESID 109 (I): -7.278 0.205 ----- 0.043 3.879 0.096 RESID 110 (P): ----- 0.337 ----- -1.126 3.435 ----- RESID 111 (A): -2.385 -0.029 ----- -0.079 0.618 0.283 RESID 112 (L): 4.758 0.573 ----- 0.372 -0.720 0.774 RESID 113 (V): 3.260 0.212 ----- 0.161 1.995 0.202 RESID 114 (I): -2.319 0.204 ----- -0.695 -1.069 0.907 RESID 115 (V): 0.692 0.148 ----- 0.144 0.480 0.568 RESID 116 (K): -2.609 0.429 ----- -0.055 0.955 -0.290 RESID 117 (K): -1.436 -0.274 ----- 0.771 -0.399 -0.516 RESID 118 (D): -1.991 -0.130 ----- -0.889 -1.229 -0.712 RESID 119 (G): 3.625 ----- ----- -0.262 ----- 0.997 RESID 120 (T): 3.705 -0.389 ----- 2.413 -0.261 0.524 RESID 121 (L): 0.159 -0.040 ----- 1.167 0.324 -0.077 RESID 122 (I): 2.209 -0.232 ----- 1.903 -1.595 0.896 RESID 123 (S): -6.980 0.019 ----- -0.926 0.082 0.198 RESID 124 (M): 2.205 0.428 ----- -0.197 -0.809 0.596 RESID 125 (N): 3.312 0.380 ----- -0.345 -0.613 0.855 RESID 126 (G): -3.212 ----- ----- 0.573 ----- -0.396 RESID 127 (R): -0.397 -0.570 ----- 1.997 0.002 0.090 RESID 128 (G): -3.186 ----- ----- 0.310 ----- -0.985 RESID 129 (E): 0.112 -0.158 ----- 0.407 -0.043 0.119 RESID 130 (V): -0.175 -0.237 ----- 0.262 0.184 0.613 RESID 131 (Q): -0.265 -0.174 ----- 1.133 0.141 0.784 RESID 132 (S): -4.667 0.074 ----- -0.663 0.193 -0.122 RESID 133 (L): -0.569 -0.088 ----- 0.342 1.892 0.240 RESID 134 (G): 4.437 ----- ----- -1.179 ----- 0.187 RESID 135 (P): ----- -0.036 ----- -0.172 0.358 ----- RESID 136 (R): 0.596 -0.262 ----- 0.193 -0.427 -0.530 RESID 137 (A): -0.897 -0.842 ----- 0.271 -0.416 -0.411 RESID 138 (F): -6.606 -0.454 ----- 0.871 1.449 -1.044 RESID 139 (Q): -2.314 0.192 ----- -0.440 -0.655 -0.565 RESID 140 (N): -1.936 -0.288 ----- -1.087 -1.662 -1.976 RESID 141 (W): 0.200 -0.053 ----- -2.014 -0.269 -0.708 RESID 142 (A): 1.695 -0.636 ----- 1.964 -1.219 0.384 DATA CS_STAT_INFO N RMS: 3.977 ppm Count: 123 Average Difference: 0.047 +/- 3.993 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 147 Average Difference: -0.028 +/- 0.498 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.527 ppm Count: 134 Average Difference: -0.020 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 1.529 ppm Count: 122 Average Difference: -0.261 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 123 Average Difference: -0.033 +/- 0.718 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.495 0.128 RESID 3 (F): CA 57.933 57.933 58.130 -0.197 RESID 3 (F): CB 38.383 38.383 39.985 -1.602 RESID 4 (I): N 112.467 112.467 115.690 -3.223 RESID 4 (I): HA 4.450 4.450 4.055 0.395 RESID 4 (I): CA 59.220 59.220 62.463 -3.243 RESID 4 (I): CB 38.837 38.837 37.641 1.196 RESID 4 (I): H 7.069 7.069 7.895 -0.826 RESID 5 (Q): N 120.035 120.035 119.110 0.925 RESID 5 (Q): HA 4.022 4.022 4.054 -0.032 RESID 5 (Q): CA 57.379 57.379 56.883 0.496 RESID 5 (Q): CB 28.378 28.378 27.708 0.670 RESID 5 (Q): H 7.269 7.269 8.006 -0.737 RESID 6 (G): N 111.913 111.913 110.557 1.356 RESID 6 (G): CA 46.222 46.222 44.977 1.245 RESID 6 (G): H 8.616 8.616 8.261 0.355 RESID 7 (I): N 114.203 114.203 115.040 -0.837 RESID 7 (I): HA 4.692 4.692 4.568 0.124 RESID 7 (I): CA 60.192 60.192 58.795 1.397 RESID 7 (I): CB 39.846 39.846 39.752 0.094 RESID 7 (I): H 7.209 7.209 7.460 -0.251 RESID 8 (K): N 120.089 120.089 118.513 1.576 RESID 8 (K): HA 4.835 4.835 4.943 -0.108 RESID 8 (K): CA 55.430 55.430 55.967 -0.537 RESID 8 (K): CB 33.160 33.160 33.272 -0.112 RESID 8 (K): H 8.000 8.000 8.258 -0.258 RESID 9 (L): N 120.612 120.612 118.245 2.367 RESID 9 (L): HA 4.935 4.935 4.620 0.315 RESID 9 (L): CA 52.867 52.867 54.767 -1.901 RESID 9 (L): CB 44.827 44.827 47.507 -2.680 RESID 9 (L): H 8.624 8.624 8.649 -0.025 RESID 10 (V): N 113.845 113.845 121.189 -7.344 RESID 10 (V): HA 5.527 5.527 5.024 0.503 RESID 10 (V): CA 59.176 59.176 60.538 -1.361 RESID 10 (V): CB 36.182 36.182 35.085 1.097 RESID 10 (V): H 9.139 9.139 8.445 0.694 RESID 11 (K): N 119.776 119.776 125.178 -5.402 RESID 11 (K): HA 4.836 4.836 4.798 0.038 RESID 11 (K): CA 54.883 54.883 54.779 0.104 RESID 11 (K): CB 34.935 34.935 33.533 1.402 RESID 11 (K): H 7.814 7.814 8.655 -0.841 RESID 12 (K): N 118.274 118.274 122.657 -4.383 RESID 12 (K): HA 4.404 4.404 3.915 0.489 RESID 12 (K): CA 58.682 58.682 59.479 -0.797 RESID 12 (K): CB 32.850 32.850 32.094 0.756 RESID 12 (K): H 9.552 9.552 8.378 1.174 RESID 13 (N): N 114.092 114.092 115.534 -1.442 RESID 13 (N): HA 4.487 4.487 4.591 -0.104 RESID 13 (N): CA 51.666 51.666 53.464 -1.798 RESID 13 (N): CB 37.336 37.336 37.842 -0.506 RESID 13 (N): H 7.205 7.205 7.961 -0.756 RESID 14 (R): N 111.154 111.154 112.948 -1.794 RESID 14 (R): HA 3.413 3.413 3.280 0.133 RESID 14 (R): CA 58.275 58.275 56.992 1.284 RESID 14 (R): CB 26.937 26.937 27.320 -0.383 RESID 14 (R): H 8.282 8.282 8.085 0.197 RESID 15 (C): N 118.810 118.810 117.856 0.954 RESID 15 (C): HA 4.274 4.274 4.475 -0.201 RESID 15 (C): CA 60.224 60.224 57.509 2.715 RESID 15 (C): CB 27.713 27.713 30.493 -2.780 RESID 15 (C): H 7.474 7.474 7.512 -0.038 RESID 16 (E): N 122.509 122.509 121.428 1.081 RESID 16 (E): HA 5.253 5.253 5.441 -0.188 RESID 16 (E): CA 54.994 54.994 55.514 -0.520 RESID 16 (E): CB 32.624 32.624 32.529 0.095 RESID 16 (E): H 8.453 8.453 8.419 0.034 RESID 17 (V): N 117.902 117.902 120.088 -2.186 RESID 17 (V): HA 4.522 4.522 4.461 0.061 RESID 17 (V): CA 59.238 59.238 59.855 -0.617 RESID 17 (V): CB 35.254 35.254 35.852 -0.598 RESID 17 (V): H 9.125 9.125 8.886 0.239 RESID 18 (N): N 123.419 123.419 119.643 3.776 RESID 18 (N): HA 4.719 4.719 5.065 -0.346 RESID 18 (N): CA 53.869 53.869 52.592 1.277 RESID 18 (N): CB 39.195 39.195 39.127 0.068 RESID 18 (N): H 8.961 8.961 8.579 0.382 RESID 19 (A): N 129.850 129.850 129.740 0.110 RESID 19 (A): HA 3.718 3.718 3.908 -0.190 RESID 19 (A): CA 56.346 56.346 55.121 1.225 RESID 19 (A): CB 19.577 19.577 18.636 0.941 RESID 19 (A): H 9.176 9.176 8.505 0.671 RESID 20 (N): N 113.712 113.712 116.213 -2.501 RESID 20 (N): HA 4.152 4.152 4.437 -0.285 RESID 20 (N): CA 55.907 55.907 56.119 -0.212 RESID 20 (N): CB 37.001 37.001 38.444 -1.444 RESID 20 (N): H 8.731 8.731 8.397 0.334 RESID 21 (E): N 117.952 117.952 117.479 0.473 RESID 21 (E): HA 4.128 4.128 4.414 -0.286 RESID 21 (E): CA 58.099 58.099 57.630 0.469 RESID 21 (E): CB 30.190 30.190 30.349 -0.159 RESID 21 (E): H 7.289 7.289 7.881 -0.592 RESID 22 (A): N 120.956 120.956 123.727 -2.771 RESID 22 (A): HA 4.111 4.111 4.221 -0.110 RESID 22 (A): CA 54.368 54.368 54.639 -0.271 RESID 22 (A): CB 19.106 19.106 18.620 0.486 RESID 22 (A): H 8.337 8.337 8.468 -0.131 RESID 23 (L): N 112.581 112.581 117.504 -4.923 RESID 23 (L): HA 4.309 4.309 4.019 0.290 RESID 23 (L): CA 53.335 53.335 55.307 -1.972 RESID 23 (L): CB 41.111 41.111 41.751 -0.640 RESID 23 (L): H 7.716 7.716 7.873 -0.157 RESID 24 (K): N 122.640 122.640 116.523 6.117 RESID 24 (K): HA 3.920 3.920 3.909 0.011 RESID 24 (K): H 7.044 7.044 7.648 -0.604 RESID 25 (D): HA 4.160 4.160 4.172 -0.012 RESID 25 (D): CA 52.643 52.643 54.779 -2.136 RESID 27 (D): HA 4.881 4.881 4.581 0.300 RESID 27 (D): CA 55.908 55.908 54.093 1.815 RESID 27 (D): CB 44.256 44.256 40.088 4.168 RESID 28 (I): N 120.259 120.259 118.262 1.997 RESID 28 (I): HA 4.573 4.573 4.448 0.125 RESID 28 (I): CA 59.769 59.769 60.688 -0.919 RESID 28 (I): CB 41.055 41.055 42.628 -1.573 RESID 28 (I): H 7.934 7.934 7.375 0.559 RESID 29 (I): N 127.457 127.457 122.170 5.287 RESID 29 (I): HA 4.659 4.659 4.973 -0.314 RESID 29 (I): CA 57.773 57.773 59.803 -2.030 RESID 29 (I): CB 40.713 40.713 43.318 -2.605 RESID 29 (I): H 9.065 9.065 8.854 0.211 RESID 30 (G): N 111.140 111.140 110.138 1.002 RESID 30 (G): CA 44.064 44.064 43.288 0.776 RESID 30 (G): H 8.562 8.562 9.066 -0.504 RESID 31 (F): N 125.329 125.329 121.680 3.649 RESID 31 (F): HA 5.069 5.069 4.644 0.425 RESID 31 (F): CA 57.068 57.068 56.749 0.319 RESID 31 (F): CB 41.092 41.092 42.468 -1.376 RESID 31 (F): H 9.470 9.470 8.961 0.509 RESID 32 (Y): N 125.400 125.400 125.484 -0.084 RESID 32 (Y): HA 5.613 5.613 4.492 1.121 RESID 32 (Y): CA 52.968 52.968 56.916 -3.948 RESID 32 (Y): H 8.741 8.741 8.372 0.369 RESID 33 (F): N 129.909 129.909 126.476 3.433 RESID 33 (F): HA 5.192 5.192 4.675 0.517 RESID 33 (F): CA 56.531 56.531 56.172 0.359 RESID 33 (F): CB 39.000 39.000 40.162 -1.162 RESID 33 (F): H 9.387 9.387 7.785 1.602 RESID 34 (S): N 113.113 113.113 117.432 -4.319 RESID 34 (S): HA 4.879 4.879 4.295 0.584 RESID 34 (S): CB 65.434 65.434 62.729 2.705 RESID 34 (S): H 7.580 7.580 8.749 -1.169 RESID 35 (A): N 123.128 123.128 125.800 -2.672 RESID 35 (A): HA 4.738 4.738 4.346 0.392 RESID 35 (A): CA 52.077 52.077 53.290 -1.213 RESID 35 (A): CB 23.102 23.102 19.054 4.048 RESID 35 (A): H 7.802 7.802 7.841 -0.039 RESID 36 (H): N 122.771 122.771 122.559 0.212 RESID 36 (H): HA 2.823 2.823 4.685 -1.862 RESID 36 (H): CA 57.855 57.855 55.884 1.971 RESID 36 (H): CB 31.728 31.728 30.130 1.599 RESID 36 (H): H 10.288 10.288 8.624 1.664 RESID 37 (W): N 108.536 108.536 117.928 -9.392 RESID 37 (W): HA 4.223 4.223 4.885 -0.662 RESID 37 (W): CA 54.864 54.864 57.901 -3.038 RESID 37 (W): CB 29.149 29.149 28.929 0.220 RESID 37 (W): H 6.593 6.593 7.614 -1.021 RESID 38 (C): N 125.838 125.838 118.725 7.113 RESID 38 (C): HA 4.629 4.629 3.113 1.516 RESID 38 (C): CA 56.001 56.001 59.043 -3.042 RESID 38 (C): CB 27.529 27.529 25.107 2.422 RESID 38 (C): H 6.215 6.215 7.231 -1.016 RESID 42 (R): HA 4.105 4.105 4.794 -0.689 RESID 42 (R): CA 59.824 59.824 58.020 1.804 RESID 42 (R): CB 29.910 29.910 31.093 -1.183 RESID 43 (G): N 128.650 128.650 113.105 15.545 RESID 43 (G): CA 45.937 45.937 44.858 1.079 RESID 43 (G): H 7.890 7.890 8.789 -0.899 RESID 44 (F): N 120.767 120.767 121.749 -0.982 RESID 44 (F): HA 4.730 4.730 4.735 -0.005 RESID 44 (F): CA 59.866 59.866 60.208 -0.342 RESID 44 (F): CB 40.427 40.427 40.240 0.187 RESID 44 (F): H 7.815 7.815 8.118 -0.303 RESID 45 (T): N 115.897 115.897 117.571 -1.674 RESID 45 (T): HA 3.609 3.609 4.200 -0.591 RESID 45 (T): CA 69.120 69.120 68.620 0.500 RESID 45 (T): CB 67.356 67.356 66.217 1.139 RESID 45 (T): H 8.500 8.500 8.906 -0.406 RESID 46 (P): HA 4.362 4.362 4.284 0.078 RESID 46 (P): CA 66.061 66.061 65.430 0.631 RESID 46 (P): CB 31.392 31.392 31.040 0.353 RESID 47 (I): N 117.027 117.027 118.163 -1.136 RESID 47 (I): HA 3.791 3.791 3.849 -0.058 RESID 47 (I): CA 63.751 63.751 64.564 -0.813 RESID 47 (I): CB 37.475 37.475 37.818 -0.343 RESID 47 (I): H 6.655 6.655 8.106 -1.451 RESID 48 (L): N 122.971 122.971 121.459 1.512 RESID 48 (L): HA 3.786 3.786 4.205 -0.419 RESID 48 (L): CA 56.969 56.969 57.701 -0.732 RESID 48 (L): CB 41.199 41.199 41.269 -0.070 RESID 48 (L): H 7.243 7.243 7.804 -0.561 RESID 49 (A): N 121.915 121.915 121.615 0.300 RESID 49 (A): HA 4.202 4.202 4.194 0.008 RESID 49 (A): CA 55.975 55.975 55.103 0.872 RESID 49 (A): CB 17.774 17.774 18.297 -0.523 RESID 49 (A): H 9.042 9.042 8.665 0.377 RESID 50 (D): N 120.079 120.079 118.509 1.570 RESID 50 (D): HA 4.427 4.427 4.569 -0.142 RESID 50 (D): CA 57.459 57.459 56.588 0.871 RESID 50 (D): CB 40.472 40.472 40.862 -0.390 RESID 50 (D): H 8.019 8.019 7.532 0.487 RESID 51 (M): N 120.355 120.355 120.336 0.019 RESID 51 (M): HA 3.972 3.972 4.239 -0.267 RESID 51 (M): CA 59.159 59.159 58.205 0.954 RESID 51 (M): CB 31.618 31.618 32.380 -0.762 RESID 51 (M): H 7.631 7.631 7.817 -0.186 RESID 52 (Y): N 120.407 120.407 118.482 1.925 RESID 52 (Y): HA 4.044 4.044 4.414 -0.370 RESID 52 (Y): CA 62.364 62.364 59.920 2.444 RESID 52 (Y): CB 40.451 40.451 36.989 3.462 RESID 52 (Y): H 9.021 9.021 8.966 0.055 RESID 53 (S): N 112.817 112.817 115.369 -2.552 RESID 53 (S): HA 4.027 4.027 3.329 0.698 RESID 53 (S): CA 61.640 61.640 61.224 0.416 RESID 53 (S): CB 62.744 62.744 62.582 0.162 RESID 53 (S): H 8.386 8.386 8.069 0.317 RESID 54 (E): N 120.417 120.417 121.949 -1.532 RESID 54 (E): HA 4.016 4.016 3.966 0.050 RESID 54 (E): CA 59.511 59.511 59.170 0.341 RESID 54 (E): CB 29.338 29.338 29.556 -0.218 RESID 54 (E): H 7.375 7.375 7.702 -0.327 RESID 55 (L): N 119.441 119.441 120.406 -0.965 RESID 55 (L): HA 3.927 3.927 3.808 0.119 RESID 55 (L): CA 57.682 57.682 57.766 -0.084 RESID 55 (L): CB 40.928 40.928 41.907 -0.979 RESID 55 (L): H 7.829 7.829 8.238 -0.409 RESID 56 (V): N 120.577 120.577 120.417 0.160 RESID 56 (V): HA 3.772 3.772 3.536 0.236 RESID 56 (V): CA 66.239 66.239 67.662 -1.423 RESID 56 (V): CB 31.202 31.202 31.447 -0.245 RESID 56 (V): H 8.645 8.645 8.331 0.314 RESID 57 (D): N 123.460 123.460 119.742 3.718 RESID 57 (D): HA 4.442 4.442 4.247 0.195 RESID 57 (D): CA 57.111 57.111 56.868 0.243 RESID 57 (D): CB 40.082 40.082 40.739 -0.657 RESID 57 (D): H 7.917 7.917 7.861 0.056 RESID 58 (D): N 118.978 118.978 117.735 1.243 RESID 58 (D): HA 4.840 4.840 4.701 0.139 RESID 58 (D): CA 53.803 53.803 53.974 -0.171 RESID 58 (D): CB 41.372 41.372 41.105 0.267 RESID 58 (D): H 7.359 7.359 7.582 -0.223 RESID 59 (S): N 111.821 111.821 112.490 -0.669 RESID 59 (S): HA 4.004 4.004 4.031 -0.027 RESID 59 (S): CA 58.617 58.617 59.542 -0.925 RESID 59 (S): CB 61.189 61.189 62.044 -0.855 RESID 59 (S): H 8.040 8.040 8.329 -0.289 RESID 60 (A): N 123.200 123.200 122.440 0.760 RESID 60 (A): HA 4.349 4.349 3.955 0.394 RESID 60 (A): CA 50.440 50.440 52.059 -1.619 RESID 60 (A): CB 18.541 18.541 18.421 0.120 RESID 60 (A): H 8.109 8.109 8.435 -0.326 RESID 61 (P): HA 4.978 4.978 4.342 0.636 RESID 61 (P): CA 62.309 62.309 63.564 -1.255 RESID 61 (P): CB 28.792 28.792 30.141 -1.349 RESID 62 (F): N 126.510 126.510 113.128 13.382 RESID 62 (F): HA 6.034 6.034 4.880 1.154 RESID 62 (F): CA 54.489 54.489 56.070 -1.581 RESID 62 (F): CB 44.450 44.450 40.999 3.451 RESID 62 (F): H 8.521 8.521 7.662 0.859 RESID 63 (E): N 126.522 126.522 120.051 6.471 RESID 63 (E): HA 5.024 5.024 3.365 1.659 RESID 63 (E): CA 52.972 52.972 53.967 -0.995 RESID 63 (E): CB 34.988 34.988 33.449 1.539 RESID 63 (E): H 7.775 7.775 8.313 -0.538 RESID 64 (I): N 126.357 126.357 123.053 3.304 RESID 64 (I): HA 4.443 4.443 4.398 0.045 RESID 64 (I): CA 57.264 57.264 60.993 -3.729 RESID 64 (I): CB 38.963 38.963 40.389 -1.426 RESID 64 (I): H 9.279 9.279 8.356 0.923 RESID 65 (I): N 123.874 123.874 126.665 -2.791 RESID 65 (I): HA 4.080 4.080 4.309 -0.229 RESID 65 (I): CA 59.624 59.624 59.797 -0.173 RESID 65 (I): CB 39.313 39.313 38.757 0.556 RESID 65 (I): H 8.447 8.447 8.656 -0.209 RESID 66 (F): N 130.454 130.454 127.529 2.925 RESID 66 (F): HA 5.398 5.398 4.821 0.577 RESID 66 (F): CA 54.513 54.513 57.496 -2.983 RESID 66 (F): CB 40.034 40.034 39.648 0.386 RESID 66 (F): H 9.942 9.942 8.784 1.158 RESID 67 (V): N 130.593 130.593 122.146 8.447 RESID 67 (V): HA 3.930 3.930 4.721 -0.791 RESID 67 (V): CA 60.704 60.704 59.288 1.416 RESID 67 (V): CB 31.645 31.645 34.935 -3.290 RESID 67 (V): H 9.013 9.013 7.676 1.337 RESID 68 (S): N 121.628 121.628 113.222 8.406 RESID 68 (S): HA 4.388 4.388 4.268 0.120 RESID 68 (S): CA 58.545 58.545 58.499 0.046 RESID 68 (S): CB 65.099 65.099 64.281 0.818 RESID 68 (S): H 8.722 8.722 8.563 0.159 RESID 69 (S): N 123.847 123.847 117.028 6.819 RESID 69 (S): HA 5.054 5.054 4.224 0.830 RESID 69 (S): CA 58.019 58.019 59.832 -1.813 RESID 69 (S): CB 62.658 62.658 62.485 0.173 RESID 69 (S): H 8.317 8.317 8.651 -0.334 RESID 70 (D): N 121.367 121.367 123.442 -2.075 RESID 70 (D): HA 4.862 4.862 5.039 -0.177 RESID 70 (D): CA 57.500 57.500 53.221 4.279 RESID 70 (D): CB 43.024 43.024 41.292 1.732 RESID 70 (D): H 9.394 9.394 8.705 0.689 RESID 71 (R): N 119.732 119.732 117.192 2.540 RESID 71 (R): HA 4.189 4.189 2.236 1.953 RESID 71 (R): CA 57.946 57.946 56.971 0.975 RESID 71 (R): CB 30.408 30.408 28.412 1.996 RESID 71 (R): H 9.984 9.984 7.662 2.322 RESID 72 (S): N 109.111 109.111 113.993 -4.882 RESID 72 (S): HA 4.341 4.341 4.065 0.276 RESID 72 (S): CA 57.149 57.149 58.309 -1.160 RESID 72 (S): CB 65.998 65.998 62.462 3.536 RESID 72 (S): H 7.284 7.284 7.458 -0.174 RESID 73 (E): N 124.185 124.185 127.209 -3.024 RESID 73 (E): HA 2.976 2.976 3.588 -0.612 RESID 73 (E): CA 59.207 59.207 59.427 -0.220 RESID 73 (E): CB 30.047 30.047 29.436 0.611 RESID 73 (E): H 8.626 8.626 8.759 -0.133 RESID 74 (D): N 117.913 117.913 118.914 -1.001 RESID 74 (D): HA 4.458 4.458 4.395 0.063 RESID 74 (D): CA 57.830 57.830 57.978 -0.148 RESID 74 (D): CB 40.244 40.244 40.230 0.014 RESID 74 (D): H 8.207 8.207 8.398 -0.191 RESID 75 (D): N 120.112 120.112 118.998 1.114 RESID 75 (D): HA 4.262 4.262 4.660 -0.398 RESID 75 (D): CA 57.515 57.515 56.590 0.925 RESID 75 (D): CB 41.136 41.136 39.791 1.345 RESID 75 (D): H 7.859 7.859 8.495 -0.636 RESID 76 (M): N 121.229 121.229 120.408 0.821 RESID 76 (M): HA 4.355 4.355 4.298 0.057 RESID 76 (M): CA 59.524 59.524 59.238 0.286 RESID 76 (M): CB 31.829 31.829 32.498 -0.669 RESID 76 (M): H 7.635 7.635 7.574 0.061 RESID 77 (F): N 116.424 116.424 116.806 -0.382 RESID 77 (F): HA 4.254 4.254 4.361 -0.107 RESID 77 (F): CA 63.403 63.403 59.143 4.260 RESID 77 (F): CB 38.677 38.677 37.517 1.160 RESID 77 (F): H 7.809 7.809 7.171 0.638 RESID 78 (Q): N 121.132 121.132 120.482 0.650 RESID 78 (Q): HA 4.001 4.001 4.090 -0.089 RESID 78 (Q): CA 59.255 59.255 59.564 -0.309 RESID 78 (Q): CB 27.991 27.991 28.392 -0.401 RESID 78 (Q): H 8.378 8.378 8.661 -0.283 RESID 79 (Y): N 120.392 120.392 119.162 1.230 RESID 79 (Y): HA 4.251 4.251 4.492 -0.241 RESID 79 (Y): CA 56.748 56.748 61.207 -4.459 RESID 79 (Y): CB 37.493 37.493 38.225 -0.732 RESID 79 (Y): H 8.211 8.211 7.986 0.225 RESID 80 (M): N 116.007 116.007 117.858 -1.851 RESID 80 (M): HA 3.102 3.102 4.342 -1.240 RESID 80 (M): CA 59.245 59.245 58.036 1.209 RESID 80 (M): CB 34.241 34.241 32.566 1.675 RESID 80 (M): H 7.858 7.858 7.773 0.085 RESID 81 (M): N 115.868 115.868 116.845 -0.977 RESID 81 (M): HA 4.026 4.026 4.434 -0.408 RESID 81 (M): CA 57.124 57.124 57.180 -0.056 RESID 81 (M): CB 31.568 31.568 32.175 -0.607 RESID 81 (M): H 8.344 8.344 7.825 0.519 RESID 82 (E): N 119.568 119.568 119.966 -0.398 RESID 82 (E): HA 4.081 4.081 4.065 0.016 RESID 82 (E): CA 59.506 59.506 58.288 1.218 RESID 82 (E): CB 31.068 31.068 29.850 1.218 RESID 82 (E): H 8.174 8.174 8.217 -0.043 RESID 83 (S): N 106.148 106.148 110.097 -3.949 RESID 83 (S): HA 4.723 4.723 4.387 0.336 RESID 83 (S): CA 58.177 58.177 58.432 -0.255 RESID 83 (S): CB 66.549 66.549 63.084 3.465 RESID 83 (S): H 7.883 7.883 7.450 0.433 RESID 84 (H): N 119.993 119.993 122.555 -2.562 RESID 84 (H): HA 3.766 3.766 4.198 -0.432 RESID 84 (H): CA 57.834 57.834 55.535 2.299 RESID 84 (H): CB 30.971 30.971 30.808 0.163 RESID 84 (H): H 7.732 7.732 7.397 0.335 RESID 85 (G): CA 44.663 44.663 44.827 -0.164 RESID 86 (D): N 121.042 121.042 122.132 -1.090 RESID 86 (D): HA 4.701 4.701 4.726 -0.024 RESID 86 (D): CA 53.352 53.352 52.964 0.388 RESID 86 (D): CB 38.923 38.923 40.189 -1.266 RESID 86 (D): H 8.616 8.616 7.274 1.342 RESID 87 (W): N 118.463 118.463 120.112 -1.649 RESID 87 (W): HA 5.075 5.075 4.939 0.136 RESID 87 (W): CA 54.955 54.955 58.554 -3.599 RESID 87 (W): CB 27.092 27.092 30.811 -3.719 RESID 87 (W): H 7.293 7.293 8.078 -0.785 RESID 88 (L): N 117.483 117.483 118.101 -0.618 RESID 88 (L): HA 5.205 5.205 4.803 0.402 RESID 88 (L): CA 53.637 53.637 54.107 -0.470 RESID 88 (L): CB 46.927 46.927 46.310 0.617 RESID 88 (L): H 7.857 7.857 8.367 -0.510 RESID 89 (A): N 119.521 119.521 120.655 -1.134 RESID 89 (A): HA 5.492 5.492 4.946 0.546 RESID 89 (A): CA 51.070 51.070 51.462 -0.391 RESID 89 (A): CB 23.184 23.184 22.099 1.085 RESID 89 (A): H 9.062 9.062 8.223 0.839 RESID 90 (I): N 121.459 121.459 123.859 -2.400 RESID 90 (I): HA 4.367 4.367 4.303 0.064 RESID 90 (I): CA 59.316 59.316 59.322 -0.005 RESID 90 (I): CB 39.208 39.208 37.663 1.545 RESID 90 (I): H 7.955 7.955 8.509 -0.554 RESID 91 (P): HA 4.192 4.192 4.428 -0.236 RESID 91 (P): CA 64.387 64.387 63.026 1.361 RESID 91 (P): CB 31.901 31.901 31.699 0.202 RESID 92 (Y): N 125.534 125.534 118.900 6.634 RESID 92 (Y): HA 3.849 3.849 4.088 -0.239 RESID 92 (Y): CA 60.635 60.635 59.819 0.816 RESID 92 (Y): CB 39.190 39.190 37.414 1.776 RESID 92 (Y): H 8.882 8.882 8.361 0.521 RESID 93 (R): N 122.924 122.924 117.148 5.776 RESID 93 (R): HA 3.427 3.427 4.303 -0.876 RESID 93 (R): CA 57.434 57.434 55.930 1.504 RESID 93 (R): CB 27.798 27.798 29.371 -1.573 RESID 93 (R): H 8.907 8.907 7.208 1.699 RESID 94 (S): N 112.618 112.618 116.518 -3.900 RESID 94 (S): HA 4.427 4.427 4.664 -0.237 RESID 94 (S): CA 57.839 57.839 55.815 2.024 RESID 94 (S): CB 65.984 65.984 62.305 3.679 RESID 94 (S): H 7.564 7.564 8.456 -0.892 RESID 95 (G): CA 48.202 48.202 48.437 -0.235 RESID 96 (P): HA 4.331 4.331 4.066 0.265 RESID 96 (P): CA 65.763 65.763 65.276 0.487 RESID 96 (P): CB 31.787 31.787 31.244 0.543 RESID 97 (A): N 118.058 118.058 119.564 -1.506 RESID 97 (A): HA 3.840 3.840 4.308 -0.468 RESID 97 (A): CA 55.311 55.311 55.160 0.151 RESID 97 (A): CB 17.730 17.730 18.484 -0.754 RESID 97 (A): H 7.086 7.086 8.945 -1.859 RESID 98 (S): N 116.381 116.381 115.851 0.530 RESID 98 (S): HA 4.070 4.070 4.128 -0.058 RESID 98 (S): CA 61.361 61.361 61.482 -0.121 RESID 98 (S): CB 62.183 62.183 63.050 -0.867 RESID 98 (S): H 7.828 7.828 8.346 -0.518 RESID 99 (N): N 121.093 121.093 120.771 0.322 RESID 99 (N): HA 4.197 4.197 4.402 -0.205 RESID 99 (N): CA 55.886 55.886 56.313 -0.427 RESID 99 (N): CB 37.363 37.363 38.290 -0.927 RESID 99 (N): H 8.356 8.356 8.006 0.350 RESID 100 (V): N 119.270 119.270 119.921 -0.651 RESID 100 (V): HA 3.333 3.333 3.577 -0.244 RESID 100 (V): CA 66.160 66.160 67.198 -1.038 RESID 100 (V): CB 31.516 31.516 31.625 -0.109 RESID 100 (V): H 8.296 8.296 7.681 0.615 RESID 101 (T): N 116.662 116.662 116.143 0.519 RESID 101 (T): HA 3.724 3.724 3.721 0.003 RESID 101 (T): CA 67.133 67.133 66.389 0.744 RESID 101 (T): CB 68.846 68.846 67.921 0.925 RESID 101 (T): H 7.319 7.319 7.535 -0.216 RESID 102 (A): N 120.931 120.931 122.491 -1.560 RESID 102 (A): HA 4.024 4.024 4.139 -0.115 RESID 102 (A): CA 54.125 54.125 54.506 -0.381 RESID 102 (A): CB 18.201 18.201 18.198 0.003 RESID 102 (A): H 7.539 7.539 8.386 -0.847 RESID 103 (K): N 119.846 119.846 118.915 0.931 RESID 103 (K): HA 3.687 3.687 4.087 -0.400 RESID 103 (K): CA 58.707 58.707 58.274 0.433 RESID 103 (K): CB 32.022 32.022 32.483 -0.461 RESID 103 (K): H 7.896 7.896 7.943 -0.047 RESID 104 (Y): N 112.332 112.332 117.822 -5.490 RESID 104 (Y): HA 4.578 4.578 4.302 0.276 RESID 104 (Y): CA 57.934 57.934 59.980 -2.046 RESID 104 (Y): CB 38.245 38.245 39.027 -0.782 RESID 104 (Y): H 6.948 6.948 8.047 -1.099 RESID 105 (G): N 108.921 108.921 107.334 1.587 RESID 105 (G): CA 47.053 47.053 45.513 1.540 RESID 105 (G): H 7.505 7.505 7.518 -0.013 RESID 106 (I): N 117.119 117.119 122.211 -5.092 RESID 106 (I): HA 3.729 3.729 3.843 -0.114 RESID 106 (I): CA 59.402 59.402 62.949 -3.546 RESID 106 (I): CB 35.437 35.437 37.399 -1.962 RESID 106 (I): H 7.119 7.119 7.808 -0.689 RESID 107 (T): HA 4.285 4.285 4.159 0.126 RESID 107 (T): CA 60.991 60.991 62.684 -1.694 RESID 107 (T): CB 69.799 69.799 68.062 1.737 RESID 108 (G): N 110.872 110.872 108.202 2.670 RESID 108 (G): CA 44.987 44.987 44.287 0.700 RESID 108 (G): H 7.633 7.633 7.957 -0.324 RESID 109 (I): N 112.955 112.955 119.217 -6.262 RESID 109 (I): HA 4.391 4.391 4.199 0.192 RESID 109 (I): CA 58.377 58.377 57.658 0.719 RESID 109 (I): CB 39.976 39.976 36.082 3.894 RESID 109 (I): H 7.735 7.735 7.493 0.242 RESID 110 (P): HA 5.134 5.134 4.808 0.326 RESID 110 (P): CA 61.464 61.464 62.339 -0.875 RESID 110 (P): CB 36.267 36.267 32.792 3.474 RESID 111 (A): N 122.173 122.173 123.951 -1.778 RESID 111 (A): HA 4.641 4.641 4.524 0.117 RESID 111 (A): CA 51.798 51.798 52.090 -0.292 RESID 111 (A): CB 22.743 22.743 21.472 1.271 RESID 111 (A): H 8.723 8.723 8.313 0.410 RESID 112 (L): N 126.013 126.013 121.403 4.610 RESID 112 (L): HA 5.749 5.749 5.326 0.423 RESID 112 (L): CA 53.943 53.943 53.299 0.644 RESID 112 (L): CB 44.871 44.871 45.714 -0.843 RESID 112 (L): H 9.376 9.376 8.464 0.912 RESID 113 (V): N 129.217 129.217 126.013 3.204 RESID 113 (V): HA 4.415 4.415 4.168 0.247 RESID 113 (V): CA 61.503 61.503 60.789 0.713 RESID 113 (V): CB 34.724 34.724 34.074 0.650 RESID 113 (V): H 9.041 9.041 8.893 0.148 RESID 114 (I): N 127.341 127.341 128.697 -1.356 RESID 114 (I): HA 4.587 4.587 4.439 0.148 RESID 114 (I): CA 57.496 57.496 57.962 -0.466 RESID 114 (I): CB 35.291 35.291 37.981 -2.690 RESID 114 (I): H 8.931 8.931 7.843 1.088 RESID 115 (V): N 123.619 123.619 122.022 1.597 RESID 115 (V): HA 4.977 4.977 4.768 0.209 RESID 115 (V): CA 59.128 59.128 59.554 -0.426 RESID 115 (V): CB 36.184 36.184 36.015 0.169 RESID 115 (V): H 9.395 9.395 8.614 0.781 RESID 116 (K): N 120.342 120.342 123.166 -2.824 RESID 116 (K): HA 4.750 4.750 4.282 0.468 RESID 116 (K): CA 56.252 56.252 56.662 -0.410 RESID 116 (K): CB 34.246 34.246 33.165 1.081 RESID 116 (K): H 8.757 8.757 9.011 -0.254 RESID 117 (K): N 120.924 120.924 124.206 -3.282 RESID 117 (K): HA 3.767 3.767 3.950 -0.183 RESID 117 (K): CA 59.716 59.716 59.444 0.272 RESID 117 (K): CB 31.720 31.720 32.330 -0.610 RESID 117 (K): H 7.816 7.816 8.462 -0.646 RESID 118 (D): N 113.398 113.398 116.108 -2.710 RESID 118 (D): HA 4.321 4.321 4.528 -0.207 RESID 118 (D): CA 53.613 53.613 54.822 -1.209 RESID 118 (D): CB 39.919 39.919 41.173 -1.254 RESID 118 (D): H 7.467 7.467 8.239 -0.772 RESID 119 (G): N 109.597 109.597 105.521 4.076 RESID 119 (G): CA 44.876 44.876 45.035 -0.159 RESID 119 (G): H 8.727 8.727 8.240 0.487 RESID 120 (T): N 119.672 119.672 115.638 4.034 RESID 120 (T): HA 3.904 3.904 4.398 -0.494 RESID 120 (T): CA 64.691 64.691 61.695 2.996 RESID 120 (T): CB 68.816 68.816 69.371 -0.555 RESID 120 (T): H 8.269 8.269 7.684 0.585 RESID 121 (L): N 129.303 129.303 128.259 1.044 RESID 121 (L): HA 4.136 4.136 4.117 0.019 RESID 121 (L): CA 56.730 56.730 55.959 0.771 RESID 121 (L): CB 42.736 42.736 42.497 0.239 RESID 121 (L): H 8.775 8.775 8.840 -0.065 RESID 122 (I): N 126.490 126.490 123.270 3.220 RESID 122 (I): HA 4.104 4.104 4.298 -0.194 RESID 122 (I): CA 62.904 62.904 60.830 2.074 RESID 122 (I): CB 38.394 38.394 40.106 -1.712 RESID 122 (I): H 8.996 8.996 8.091 0.905 RESID 123 (S): N 109.492 109.492 115.600 -6.108 RESID 123 (S): HA 4.682 4.682 4.685 -0.003 RESID 123 (S): CA 56.933 56.933 58.060 -1.127 RESID 123 (S): CB 65.242 65.242 65.139 0.103 RESID 123 (S): H 7.883 7.883 7.587 0.296 RESID 124 (M): N 125.779 125.779 124.902 0.877 RESID 124 (M): HA 4.802 4.802 4.356 0.446 RESID 124 (M): CA 54.851 54.851 55.019 -0.168 RESID 124 (M): CB 31.795 31.795 32.363 -0.568 RESID 124 (M): H 9.306 9.306 8.703 0.603 RESID 125 (N): N 120.193 120.193 116.191 4.002 RESID 125 (N): HA 5.281 5.281 4.941 0.340 RESID 125 (N): CA 51.599 51.599 52.375 -0.776 RESID 125 (N): CB 38.458 38.458 38.913 -0.455 RESID 125 (N): H 8.668 8.668 7.794 0.874 RESID 126 (G): N 107.012 107.012 110.553 -3.541 RESID 126 (G): CA 48.235 48.235 47.709 0.526 RESID 126 (G): H 7.797 7.797 8.380 -0.583 RESID 127 (R): N 120.831 120.831 121.899 -1.068 RESID 127 (R): HA 3.910 3.910 4.729 -0.819 RESID 127 (R): CA 59.246 59.246 57.114 2.132 RESID 127 (R): CB 29.783 29.783 30.052 -0.269 RESID 127 (R): H 8.532 8.532 8.249 0.283 RESID 128 (G): N 106.888 106.888 110.545 -3.657 RESID 128 (G): CA 46.893 46.893 46.651 0.242 RESID 128 (G): H 7.772 7.772 8.956 -1.184 RESID 129 (E): N 122.097 122.097 121.862 0.235 RESID 129 (E): HA 4.050 4.050 4.282 -0.232 RESID 129 (E): CA 59.847 59.847 58.814 1.033 RESID 129 (E): CB 29.415 29.415 29.462 -0.047 RESID 129 (E): H 8.182 8.182 8.301 -0.119 RESID 130 (V): N 119.726 119.726 120.357 -0.631 RESID 130 (V): HA 3.627 3.627 3.717 -0.090 RESID 130 (V): CA 66.988 66.988 66.849 0.139 RESID 130 (V): CB 31.900 31.900 31.668 0.232 RESID 130 (V): H 8.694 8.694 8.110 0.584 RESID 131 (Q): N 118.808 118.808 119.076 -0.268 RESID 131 (Q): HA 3.985 3.985 4.042 -0.057 RESID 131 (Q): CA 59.851 59.851 58.683 1.168 RESID 131 (Q): CB 28.784 28.784 28.647 0.137 RESID 131 (Q): H 8.431 8.431 7.672 0.759 RESID 132 (S): N 109.979 109.979 114.469 -4.490 RESID 132 (S): HA 4.408 4.408 4.353 0.055 RESID 132 (S): CA 60.679 60.679 61.582 -0.903 RESID 132 (S): CB 64.038 64.038 63.844 0.194 RESID 132 (S): H 7.854 7.854 8.035 -0.181 RESID 133 (L): N 118.698 118.698 118.593 0.105 RESID 133 (L): HA 4.487 4.487 4.489 -0.002 RESID 133 (L): CA 54.887 54.887 54.166 0.721 RESID 133 (L): CB 44.817 44.817 43.453 1.364 RESID 133 (L): H 8.360 8.360 7.987 0.373 RESID 134 (G): N 112.911 112.911 108.430 4.481 RESID 134 (G): CA 44.954 44.954 46.102 -1.148 RESID 134 (G): H 8.593 8.593 8.374 0.219 RESID 135 (P): HA 4.082 4.082 4.173 -0.091 RESID 135 (P): CA 65.072 65.072 64.837 0.235 RESID 135 (P): CB 31.842 31.842 31.651 0.191 RESID 136 (R): N 117.221 117.221 116.408 0.813 RESID 136 (R): HA 3.993 3.993 4.163 -0.170 RESID 136 (R): CA 57.940 57.940 57.136 0.804 RESID 136 (R): CB 28.873 28.873 29.187 -0.314 RESID 136 (R): H 7.372 7.372 7.887 -0.515 RESID 137 (A): N 122.743 122.743 123.729 -0.986 RESID 137 (A): HA 3.297 3.297 4.129 -0.832 RESID 137 (A): CA 54.266 54.266 54.094 0.172 RESID 137 (A): CB 17.601 17.601 18.038 -0.437 RESID 137 (A): H 7.977 7.977 8.485 -0.508 RESID 138 (F): N 113.225 113.225 120.139 -6.914 RESID 138 (F): HA 3.412 3.412 3.881 -0.469 RESID 138 (F): CA 60.876 60.876 60.927 -0.051 RESID 138 (F): CB 39.989 39.989 38.908 1.081 RESID 138 (F): H 6.594 6.594 7.695 -1.101 RESID 139 (Q): N 114.760 114.760 117.749 -2.989 RESID 139 (Q): HA 3.663 3.663 3.754 -0.091 RESID 139 (Q): CA 58.134 58.134 58.200 -0.066 RESID 139 (Q): CB 27.627 27.627 28.144 -0.517 RESID 139 (Q): H 6.994 6.994 7.721 -0.727 RESID 140 (N): N 115.701 115.701 116.794 -1.093 RESID 140 (N): HA 4.297 4.297 4.647 -0.350 RESID 140 (N): CA 55.090 55.090 55.789 -0.699 RESID 140 (N): CB 37.213 37.213 38.984 -1.771 RESID 140 (N): H 6.664 6.664 8.569 -1.905 RESID 141 (W): N 121.066 121.066 119.785 1.281 RESID 141 (W): HA 4.417 4.417 4.454 -0.037 RESID 141 (W): CA 57.380 57.380 58.975 -1.595 RESID 141 (W): CB 28.675 28.675 29.041 -0.366 RESID 141 (W): H 7.326 7.326 7.759 -0.433 RESID 142 (A): N 117.032 117.032 116.453 0.579 RESID 142 (A): HA 3.925 3.925 4.495 -0.570 RESID 142 (A): CA 52.776 52.776 51.006 1.770 RESID 142 (A): CB 18.420 18.420 19.236 -0.816 RESID 142 (A): H 7.772 7.772 7.298 0.474 N HA C CA CB H RESID 4 (I): -3.223 0.395 ----- -3.243 1.196 -0.826 RESID 5 (Q): 0.925 -0.032 ----- 0.496 0.670 -0.737 RESID 6 (G): 1.356 ----- ----- 1.245 ----- 0.355 RESID 7 (I): -0.837 0.124 ----- 1.397 0.094 -0.251 RESID 8 (K): 1.576 -0.108 ----- -0.537 -0.112 -0.258 RESID 9 (L): 2.367 0.315 ----- -1.901 -2.680 -0.025 RESID 10 (V): -7.344 0.503 ----- -1.361 1.097 0.694 RESID 11 (K): -5.402 0.038 ----- 0.104 1.402 -0.841 RESID 12 (K): -4.383 0.489 ----- -0.797 0.756 1.174 RESID 13 (N): -1.442 -0.104 ----- -1.798 -0.506 -0.756 RESID 14 (R): -1.794 0.133 ----- 1.284 -0.383 0.197 RESID 15 (C): 0.954 -0.201 ----- 2.715 -2.780 -0.038 RESID 16 (E): 1.081 -0.188 ----- -0.520 0.095 0.034 RESID 17 (V): -2.186 0.061 ----- -0.617 -0.598 0.239 RESID 18 (N): 3.776 -0.346 ----- 1.277 0.068 0.382 RESID 19 (A): 0.110 -0.190 ----- 1.225 0.941 0.671 RESID 20 (N): -2.501 -0.285 ----- -0.212 -1.444 0.334 RESID 21 (E): 0.473 -0.286 ----- 0.469 -0.159 -0.592 RESID 22 (A): -2.771 -0.110 ----- -0.271 0.486 -0.131 RESID 23 (L): -4.923 0.290 ----- -1.972 -0.640 -0.157 RESID 24 (K): 6.117 0.011 ----- ----- ----- -0.604 RESID 25 (D): ----- -0.012 ----- -2.136 ----- ----- RESID 27 (D): ----- 0.300 ----- 1.815 4.168 ----- RESID 28 (I): 1.997 0.125 ----- -0.919 -1.573 0.559 RESID 29 (I): 5.287 -0.314 ----- -2.030 -2.605 0.211 RESID 30 (G): 1.002 ----- ----- 0.776 ----- -0.504 RESID 31 (F): 3.649 0.425 ----- 0.319 -1.376 0.509 RESID 32 (Y): -0.084 1.121 ----- -3.948 ----- 0.369 RESID 33 (F): 3.433 0.517 ----- 0.359 -1.162 1.602 RESID 34 (S): -4.319 0.584 ----- ----- 2.705 -1.169 RESID 35 (A): -2.672 0.392 ----- -1.213 4.048 -0.039 RESID 36 (H): 0.212 -1.862 ----- 1.971 1.599 1.664 RESID 37 (W): -9.392 -0.662 ----- -3.038 0.220 -1.021 RESID 38 (C): 7.113 1.516 ----- -3.042 2.422 -1.016 RESID 42 (R): ----- -0.689 ----- 1.804 -1.183 ----- RESID 43 (G): 15.545 ----- ----- 1.079 ----- -0.899 RESID 44 (F): -0.982 -0.005 ----- -0.342 0.187 -0.303 RESID 45 (T): -1.674 -0.591 ----- 0.500 1.139 -0.406 RESID 46 (P): ----- 0.078 ----- 0.631 0.353 ----- RESID 47 (I): -1.136 -0.058 ----- -0.813 -0.343 -1.451 RESID 48 (L): 1.512 -0.419 ----- -0.732 -0.070 -0.561 RESID 49 (A): 0.300 0.008 ----- 0.872 -0.523 0.377 RESID 50 (D): 1.570 -0.142 ----- 0.871 -0.390 0.487 RESID 51 (M): 0.019 -0.267 ----- 0.954 -0.762 -0.186 RESID 52 (Y): 1.925 -0.370 ----- 2.444 3.462 0.055 RESID 53 (S): -2.552 0.698 ----- 0.416 0.162 0.317 RESID 54 (E): -1.532 0.050 ----- 0.341 -0.218 -0.327 RESID 55 (L): -0.965 0.119 ----- -0.084 -0.979 -0.409 RESID 56 (V): 0.160 0.236 ----- -1.423 -0.245 0.314 RESID 57 (D): 3.718 0.195 ----- 0.243 -0.657 0.056 RESID 58 (D): 1.243 0.139 ----- -0.171 0.267 -0.223 RESID 59 (S): -0.669 -0.027 ----- -0.925 -0.855 -0.289 RESID 60 (A): 0.760 0.394 ----- -1.619 0.120 -0.326 RESID 61 (P): ----- 0.636 ----- -1.255 -1.349 ----- RESID 62 (F): 13.382 1.154 ----- -1.581 3.451 0.859 RESID 63 (E): 6.471 1.659 ----- -0.995 1.539 -0.538 RESID 64 (I): 3.304 0.045 ----- -3.729 -1.426 0.923 RESID 65 (I): -2.791 -0.229 ----- -0.173 0.556 -0.209 RESID 66 (F): 2.925 0.577 ----- -2.983 0.386 1.158 RESID 67 (V): 8.447 -0.791 ----- 1.416 -3.290 1.337 RESID 68 (S): 8.406 0.120 ----- 0.046 0.818 0.159 RESID 69 (S): 6.819 0.830 ----- -1.813 0.173 -0.334 RESID 70 (D): -2.075 -0.177 ----- 4.279 1.732 0.689 RESID 71 (R): 2.540 1.953 ----- 0.975 1.996 2.322 RESID 72 (S): -4.882 0.276 ----- -1.160 3.536 -0.174 RESID 73 (E): -3.024 -0.612 ----- -0.220 0.611 -0.133 RESID 74 (D): -1.001 0.063 ----- -0.148 0.014 -0.191 RESID 75 (D): 1.114 -0.398 ----- 0.925 1.345 -0.636 RESID 76 (M): 0.821 0.057 ----- 0.286 -0.669 0.061 RESID 77 (F): -0.382 -0.107 ----- 4.260 1.160 0.638 RESID 78 (Q): 0.650 -0.089 ----- -0.309 -0.401 -0.283 RESID 79 (Y): 1.230 -0.241 ----- -4.459 -0.732 0.225 RESID 80 (M): -1.851 -1.240 ----- 1.209 1.675 0.085 RESID 81 (M): -0.977 -0.408 ----- -0.056 -0.607 0.519 RESID 82 (E): -0.398 0.016 ----- 1.218 1.218 -0.043 RESID 83 (S): -3.949 0.336 ----- -0.255 3.465 0.433 RESID 84 (H): -2.562 -0.432 ----- 2.299 0.163 0.335 RESID 85 (G): ----- ----- ----- -0.164 ----- ----- RESID 86 (D): -1.090 -0.024 ----- 0.388 -1.266 1.342 RESID 87 (W): -1.649 0.136 ----- -3.599 -3.719 -0.785 RESID 88 (L): -0.618 0.402 ----- -0.470 0.617 -0.510 RESID 89 (A): -1.134 0.546 ----- -0.391 1.085 0.839 RESID 90 (I): -2.400 0.064 ----- -0.005 1.545 -0.554 RESID 91 (P): ----- -0.236 ----- 1.361 0.202 ----- RESID 92 (Y): 6.634 -0.239 ----- 0.816 1.776 0.521 RESID 93 (R): 5.776 -0.876 ----- 1.504 -1.573 1.699 RESID 94 (S): -3.900 -0.237 ----- 2.024 3.679 -0.892 RESID 95 (G): ----- ----- ----- -0.235 ----- ----- RESID 96 (P): ----- 0.265 ----- 0.487 0.543 ----- RESID 97 (A): -1.506 -0.468 ----- 0.151 -0.754 -1.859 RESID 98 (S): 0.530 -0.058 ----- -0.121 -0.867 -0.518 RESID 99 (N): 0.322 -0.205 ----- -0.427 -0.927 0.350 RESID 100 (V): -0.651 -0.244 ----- -1.038 -0.109 0.615 RESID 101 (T): 0.519 0.003 ----- 0.744 0.925 -0.216 RESID 102 (A): -1.560 -0.115 ----- -0.381 0.003 -0.847 RESID 103 (K): 0.931 -0.400 ----- 0.433 -0.461 -0.047 RESID 104 (Y): -5.490 0.276 ----- -2.046 -0.782 -1.099 RESID 105 (G): 1.587 ----- ----- 1.540 ----- -0.013 RESID 106 (I): -5.092 -0.114 ----- -3.546 -1.962 -0.689 RESID 107 (T): ----- 0.126 ----- -1.694 1.737 ----- RESID 108 (G): 2.670 ----- ----- 0.700 ----- -0.324 RESID 109 (I): -6.262 0.192 ----- 0.719 3.894 0.242 RESID 110 (P): ----- 0.326 ----- -0.875 3.474 ----- RESID 111 (A): -1.778 0.117 ----- -0.292 1.271 0.410 RESID 112 (L): 4.610 0.423 ----- 0.644 -0.843 0.912 RESID 113 (V): 3.204 0.247 ----- 0.713 0.650 0.148 RESID 114 (I): -1.356 0.148 ----- -0.466 -2.690 1.088 RESID 115 (V): 1.597 0.209 ----- -0.426 0.169 0.781 RESID 116 (K): -2.824 0.468 ----- -0.410 1.081 -0.254 RESID 117 (K): -3.282 -0.183 ----- 0.272 -0.610 -0.646 RESID 118 (D): -2.710 -0.207 ----- -1.209 -1.254 -0.772 RESID 119 (G): 4.076 ----- ----- -0.159 ----- 0.487 RESID 120 (T): 4.034 -0.494 ----- 2.996 -0.555 0.585 RESID 121 (L): 1.044 0.019 ----- 0.771 0.239 -0.065 RESID 122 (I): 3.220 -0.194 ----- 2.074 -1.712 0.905 RESID 123 (S): -6.108 -0.003 ----- -1.127 0.103 0.296 RESID 124 (M): 0.877 0.446 ----- -0.168 -0.568 0.603 RESID 125 (N): 4.002 0.340 ----- -0.776 -0.455 0.874 RESID 126 (G): -3.541 ----- ----- 0.526 ----- -0.583 RESID 127 (R): -1.068 -0.819 ----- 2.132 -0.269 0.283 RESID 128 (G): -3.657 ----- ----- 0.242 ----- -1.184 RESID 129 (E): 0.235 -0.232 ----- 1.033 -0.047 -0.119 RESID 130 (V): -0.631 -0.090 ----- 0.139 0.232 0.584 RESID 131 (Q): -0.268 -0.057 ----- 1.168 0.137 0.759 RESID 132 (S): -4.490 0.055 ----- -0.903 0.194 -0.181 RESID 133 (L): 0.105 -0.002 ----- 0.721 1.364 0.373 RESID 134 (G): 4.481 ----- ----- -1.148 ----- 0.219 RESID 135 (P): ----- -0.091 ----- 0.235 0.191 ----- RESID 136 (R): 0.813 -0.170 ----- 0.804 -0.314 -0.515 RESID 137 (A): -0.986 -0.832 ----- 0.172 -0.437 -0.508 RESID 138 (F): -6.914 -0.469 ----- -0.051 1.081 -1.101 RESID 139 (Q): -2.989 -0.091 ----- -0.066 -0.517 -0.727 RESID 140 (N): -1.093 -0.350 ----- -0.699 -1.771 -1.905 RESID 141 (W): 1.281 -0.037 ----- -1.595 -0.366 -0.433 RESID 142 (A): 0.579 -0.570 ----- 1.770 -0.816 0.474 DATA CS_STAT_INFO N RMS: 3.773 ppm Count: 123 Average Difference: -0.128 +/- 3.787 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 147 Average Difference: -0.025 +/- 0.512 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 134 Average Difference: 0.072 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 122 Average Difference: -0.162 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 123 Average Difference: -0.012 +/- 0.721 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.706 -0.083 RESID 3 (F): CA 57.933 57.933 56.611 1.322 RESID 3 (F): CB 38.383 38.383 41.385 -3.002 RESID 4 (I): N 112.467 112.467 116.889 -4.422 RESID 4 (I): HA 4.450 4.450 4.321 0.129 RESID 4 (I): CA 59.220 59.220 61.630 -2.410 RESID 4 (I): CB 38.837 38.837 38.402 0.435 RESID 4 (I): H 7.069 7.069 8.130 -1.061 RESID 5 (Q): N 120.035 120.035 121.934 -1.899 RESID 5 (Q): HA 4.022 4.022 4.046 -0.024 RESID 5 (Q): CA 57.379 57.379 57.390 -0.011 RESID 5 (Q): CB 28.378 28.378 28.232 0.146 RESID 5 (Q): H 7.269 7.269 8.275 -1.006 RESID 6 (G): N 111.913 111.913 111.585 0.328 RESID 6 (G): CA 46.222 46.222 44.589 1.633 RESID 6 (G): H 8.616 8.616 8.567 0.049 RESID 7 (I): N 114.203 114.203 117.009 -2.806 RESID 7 (I): HA 4.692 4.692 4.786 -0.094 RESID 7 (I): CA 60.192 60.192 59.060 1.132 RESID 7 (I): CB 39.846 39.846 39.953 -0.107 RESID 7 (I): H 7.209 7.209 7.708 -0.499 RESID 8 (K): N 120.089 120.089 119.903 0.186 RESID 8 (K): HA 4.835 4.835 4.777 0.058 RESID 8 (K): CA 55.430 55.430 54.957 0.473 RESID 8 (K): CB 33.160 33.160 33.018 0.142 RESID 8 (K): H 8.000 8.000 8.275 -0.275 RESID 9 (L): N 120.612 120.612 123.346 -2.734 RESID 9 (L): HA 4.935 4.935 4.558 0.377 RESID 9 (L): CA 52.867 52.867 53.756 -0.889 RESID 9 (L): CB 44.827 44.827 45.303 -0.476 RESID 9 (L): H 8.624 8.624 8.162 0.462 RESID 10 (V): N 113.845 113.845 120.851 -7.006 RESID 10 (V): HA 5.527 5.527 4.771 0.756 RESID 10 (V): CA 59.176 59.176 60.415 -1.239 RESID 10 (V): CB 36.182 36.182 33.629 2.553 RESID 10 (V): H 9.139 9.139 8.282 0.857 RESID 11 (K): N 119.776 119.776 126.459 -6.683 RESID 11 (K): HA 4.836 4.836 4.597 0.239 RESID 11 (K): CA 54.883 54.883 55.512 -0.629 RESID 11 (K): CB 34.935 34.935 32.920 2.015 RESID 11 (K): H 7.814 7.814 8.691 -0.877 RESID 12 (K): N 118.274 118.274 124.420 -6.146 RESID 12 (K): HA 4.404 4.404 3.910 0.494 RESID 12 (K): CA 58.682 58.682 59.052 -0.370 RESID 12 (K): CB 32.850 32.850 31.648 1.202 RESID 12 (K): H 9.552 9.552 8.915 0.637 RESID 13 (N): N 114.092 114.092 116.277 -2.185 RESID 13 (N): HA 4.487 4.487 4.527 -0.040 RESID 13 (N): CA 51.666 51.666 53.031 -1.365 RESID 13 (N): CB 37.336 37.336 37.613 -0.277 RESID 13 (N): H 7.205 7.205 8.043 -0.838 RESID 14 (R): N 111.154 111.154 112.731 -1.577 RESID 14 (R): HA 3.413 3.413 3.583 -0.170 RESID 14 (R): CA 58.275 58.275 57.115 1.160 RESID 14 (R): CB 26.937 26.937 27.527 -0.590 RESID 14 (R): H 8.282 8.282 7.919 0.363 RESID 15 (C): N 118.810 118.810 117.733 1.077 RESID 15 (C): HA 4.274 4.274 4.570 -0.296 RESID 15 (C): CA 60.224 60.224 57.151 3.073 RESID 15 (C): CB 27.713 27.713 30.154 -2.441 RESID 15 (C): H 7.474 7.474 7.601 -0.127 RESID 16 (E): N 122.509 122.509 120.324 2.185 RESID 16 (E): HA 5.253 5.253 5.406 -0.153 RESID 16 (E): CA 54.994 54.994 55.223 -0.229 RESID 16 (E): CB 32.624 32.624 33.330 -0.706 RESID 16 (E): H 8.453 8.453 8.396 0.057 RESID 17 (V): N 117.902 117.902 118.739 -0.837 RESID 17 (V): HA 4.522 4.522 4.455 0.067 RESID 17 (V): CA 59.238 59.238 60.089 -0.851 RESID 17 (V): CB 35.254 35.254 35.833 -0.579 RESID 17 (V): H 9.125 9.125 8.881 0.244 RESID 18 (N): N 123.419 123.419 125.212 -1.793 RESID 18 (N): HA 4.719 4.719 4.612 0.107 RESID 18 (N): CA 53.869 53.869 54.700 -0.831 RESID 18 (N): CB 39.195 39.195 38.371 0.824 RESID 18 (N): H 8.961 8.961 8.915 0.046 RESID 19 (A): N 129.850 129.850 128.120 1.730 RESID 19 (A): HA 3.718 3.718 3.963 -0.245 RESID 19 (A): CA 56.346 56.346 54.875 1.471 RESID 19 (A): CB 19.577 19.577 18.947 0.630 RESID 19 (A): H 9.176 9.176 8.042 1.134 RESID 20 (N): N 113.712 113.712 116.420 -2.708 RESID 20 (N): HA 4.152 4.152 4.379 -0.227 RESID 20 (N): CA 55.907 55.907 56.349 -0.442 RESID 20 (N): CB 37.001 37.001 38.618 -1.617 RESID 20 (N): H 8.731 8.731 8.657 0.074 RESID 21 (E): N 117.952 117.952 117.761 0.191 RESID 21 (E): HA 4.128 4.128 4.379 -0.251 RESID 21 (E): CA 58.099 58.099 57.549 0.550 RESID 21 (E): CB 30.190 30.190 30.051 0.139 RESID 21 (E): H 7.289 7.289 7.894 -0.605 RESID 22 (A): N 120.956 120.956 123.922 -2.966 RESID 22 (A): HA 4.111 4.111 4.169 -0.058 RESID 22 (A): CA 54.368 54.368 54.638 -0.270 RESID 22 (A): CB 19.106 19.106 18.610 0.496 RESID 22 (A): H 8.337 8.337 8.245 0.092 RESID 23 (L): N 112.581 112.581 116.955 -4.374 RESID 23 (L): HA 4.309 4.309 4.087 0.222 RESID 23 (L): CA 53.335 53.335 55.997 -2.662 RESID 23 (L): CB 41.111 41.111 41.831 -0.720 RESID 23 (L): H 7.716 7.716 7.873 -0.157 RESID 24 (K): N 122.640 122.640 119.139 3.501 RESID 24 (K): HA 3.920 3.920 3.879 0.041 RESID 24 (K): H 7.044 7.044 8.020 -0.976 RESID 25 (D): HA 4.160 4.160 4.216 -0.056 RESID 25 (D): CA 52.643 52.643 54.795 -2.152 RESID 27 (D): HA 4.881 4.881 4.618 0.263 RESID 27 (D): CA 55.908 55.908 54.364 1.544 RESID 27 (D): CB 44.256 44.256 41.550 2.706 RESID 28 (I): N 120.259 120.259 118.858 1.401 RESID 28 (I): HA 4.573 4.573 4.540 0.033 RESID 28 (I): CA 59.769 59.769 60.677 -0.908 RESID 28 (I): CB 41.055 41.055 42.433 -1.378 RESID 28 (I): H 7.934 7.934 7.396 0.538 RESID 29 (I): N 127.457 127.457 122.036 5.421 RESID 29 (I): HA 4.659 4.659 4.959 -0.300 RESID 29 (I): CA 57.773 57.773 59.187 -1.414 RESID 29 (I): CB 40.713 40.713 43.297 -2.584 RESID 29 (I): H 9.065 9.065 9.112 -0.047 RESID 30 (G): N 111.140 111.140 109.067 2.073 RESID 30 (G): CA 44.064 44.064 43.596 0.468 RESID 30 (G): H 8.562 8.562 8.807 -0.245 RESID 31 (F): N 125.329 125.329 121.013 4.316 RESID 31 (F): HA 5.069 5.069 4.804 0.265 RESID 31 (F): CA 57.068 57.068 57.043 0.025 RESID 31 (F): CB 41.092 41.092 42.946 -1.854 RESID 31 (F): H 9.470 9.470 8.983 0.487 RESID 32 (Y): N 125.400 125.400 125.936 -0.536 RESID 32 (Y): HA 5.613 5.613 4.716 0.897 RESID 32 (Y): CA 52.968 52.968 56.652 -3.684 RESID 32 (Y): H 8.741 8.741 8.690 0.051 RESID 33 (F): N 129.909 129.909 128.044 1.865 RESID 33 (F): HA 5.192 5.192 4.805 0.387 RESID 33 (F): CA 56.531 56.531 55.326 1.205 RESID 33 (F): CB 39.000 39.000 39.801 -0.801 RESID 33 (F): H 9.387 9.387 8.255 1.132 RESID 34 (S): N 113.113 113.113 120.246 -7.133 RESID 34 (S): HA 4.879 4.879 4.337 0.542 RESID 34 (S): CB 65.434 65.434 62.757 2.677 RESID 34 (S): H 7.580 7.580 8.634 -1.054 RESID 35 (A): N 123.128 123.128 130.295 -7.167 RESID 35 (A): HA 4.738 4.738 4.056 0.682 RESID 35 (A): CA 52.077 52.077 54.216 -2.139 RESID 35 (A): CB 23.102 23.102 18.647 4.455 RESID 35 (A): H 7.802 7.802 8.536 -0.734 RESID 36 (H): N 122.771 122.771 111.422 11.349 RESID 36 (H): HA 2.823 2.823 4.161 -1.338 RESID 36 (H): CA 57.855 57.855 58.303 -0.449 RESID 36 (H): CB 31.728 31.728 26.767 4.961 RESID 36 (H): H 10.288 10.288 8.158 2.130 RESID 37 (W): N 108.536 108.536 119.453 -10.917 RESID 37 (W): HA 4.223 4.223 4.558 -0.335 RESID 37 (W): CA 54.864 54.864 58.135 -3.271 RESID 37 (W): CB 29.149 29.149 29.898 -0.749 RESID 37 (W): H 6.593 6.593 7.111 -0.518 RESID 38 (C): N 125.838 125.838 117.739 8.099 RESID 38 (C): HA 4.629 4.629 2.963 1.666 RESID 38 (C): CA 56.001 56.001 58.171 -2.170 RESID 38 (C): CB 27.529 27.529 25.394 2.135 RESID 38 (C): H 6.215 6.215 6.861 -0.646 RESID 42 (R): HA 4.105 4.105 4.354 -0.249 RESID 42 (R): CA 59.824 59.824 57.927 1.897 RESID 42 (R): CB 29.910 29.910 30.907 -0.997 RESID 43 (G): N 128.650 128.650 113.486 15.164 RESID 43 (G): CA 45.937 45.937 44.856 1.081 RESID 43 (G): H 7.890 7.890 8.726 -0.836 RESID 44 (F): N 120.767 120.767 121.620 -0.853 RESID 44 (F): HA 4.730 4.730 4.564 0.166 RESID 44 (F): CA 59.866 59.866 59.174 0.692 RESID 44 (F): CB 40.427 40.427 39.843 0.584 RESID 44 (F): H 7.815 7.815 7.948 -0.133 RESID 45 (T): N 115.897 115.897 117.517 -1.620 RESID 45 (T): HA 3.609 3.609 3.278 0.331 RESID 45 (T): CA 69.120 69.120 68.237 0.883 RESID 45 (T): CB 67.356 67.356 66.025 1.331 RESID 45 (T): H 8.500 8.500 8.468 0.032 RESID 46 (P): HA 4.362 4.362 4.228 0.134 RESID 46 (P): CA 66.061 66.061 65.768 0.293 RESID 46 (P): CB 31.392 31.392 31.110 0.282 RESID 47 (I): N 117.027 117.027 117.145 -0.118 RESID 47 (I): HA 3.791 3.791 3.916 -0.125 RESID 47 (I): CA 63.751 63.751 64.612 -0.861 RESID 47 (I): CB 37.475 37.475 38.023 -0.548 RESID 47 (I): H 6.655 6.655 8.098 -1.443 RESID 48 (L): N 122.971 122.971 121.971 1.000 RESID 48 (L): HA 3.786 3.786 4.296 -0.510 RESID 48 (L): CA 56.969 56.969 57.637 -0.668 RESID 48 (L): CB 41.199 41.199 40.865 0.334 RESID 48 (L): H 7.243 7.243 8.136 -0.893 RESID 49 (A): N 121.915 121.915 121.860 0.055 RESID 49 (A): HA 4.202 4.202 4.056 0.146 RESID 49 (A): CA 55.975 55.975 54.947 1.028 RESID 49 (A): CB 17.774 17.774 17.937 -0.163 RESID 49 (A): H 9.042 9.042 7.848 1.194 RESID 50 (D): N 120.079 120.079 118.538 1.541 RESID 50 (D): HA 4.427 4.427 4.600 -0.173 RESID 50 (D): CA 57.459 57.459 56.933 0.526 RESID 50 (D): CB 40.472 40.472 40.900 -0.428 RESID 50 (D): H 8.019 8.019 7.604 0.415 RESID 51 (M): N 120.355 120.355 120.503 -0.148 RESID 51 (M): HA 3.972 3.972 4.221 -0.249 RESID 51 (M): CA 59.159 59.159 59.588 -0.429 RESID 51 (M): CB 31.618 31.618 33.295 -1.677 RESID 51 (M): H 7.631 7.631 7.863 -0.232 RESID 52 (Y): N 120.407 120.407 118.312 2.095 RESID 52 (Y): HA 4.044 4.044 4.577 -0.533 RESID 52 (Y): CA 62.364 62.364 59.379 2.985 RESID 52 (Y): CB 40.451 40.451 37.445 3.006 RESID 52 (Y): H 9.021 9.021 9.179 -0.158 RESID 53 (S): N 112.817 112.817 117.181 -4.364 RESID 53 (S): HA 4.027 4.027 3.544 0.483 RESID 53 (S): CA 61.640 61.640 61.448 0.192 RESID 53 (S): CB 62.744 62.744 62.715 0.029 RESID 53 (S): H 8.386 8.386 8.205 0.181 RESID 54 (E): N 120.417 120.417 123.395 -2.978 RESID 54 (E): HA 4.016 4.016 4.046 -0.030 RESID 54 (E): CA 59.511 59.511 59.147 0.364 RESID 54 (E): CB 29.338 29.338 29.483 -0.145 RESID 54 (E): H 7.375 7.375 7.770 -0.395 RESID 55 (L): N 119.441 119.441 120.390 -0.949 RESID 55 (L): HA 3.927 3.927 3.907 0.020 RESID 55 (L): CA 57.682 57.682 57.793 -0.111 RESID 55 (L): CB 40.928 40.928 42.224 -1.296 RESID 55 (L): H 7.829 7.829 8.335 -0.506 RESID 56 (V): N 120.577 120.577 120.269 0.308 RESID 56 (V): HA 3.772 3.772 3.551 0.221 RESID 56 (V): CA 66.239 66.239 67.331 -1.092 RESID 56 (V): CB 31.202 31.202 31.384 -0.182 RESID 56 (V): H 8.645 8.645 8.382 0.263 RESID 57 (D): N 123.460 123.460 120.509 2.951 RESID 57 (D): HA 4.442 4.442 4.289 0.153 RESID 57 (D): CA 57.111 57.111 57.213 -0.102 RESID 57 (D): CB 40.082 40.082 40.726 -0.644 RESID 57 (D): H 7.917 7.917 7.899 0.018 RESID 58 (D): N 118.978 118.978 116.809 2.169 RESID 58 (D): HA 4.840 4.840 4.738 0.102 RESID 58 (D): CA 53.803 53.803 53.826 -0.023 RESID 58 (D): CB 41.372 41.372 40.710 0.662 RESID 58 (D): H 7.359 7.359 7.347 0.012 RESID 59 (S): N 111.821 111.821 111.067 0.754 RESID 59 (S): HA 4.004 4.004 4.102 -0.098 RESID 59 (S): CA 58.617 58.617 59.127 -0.510 RESID 59 (S): CB 61.189 61.189 60.529 0.660 RESID 59 (S): H 8.040 8.040 8.220 -0.180 RESID 60 (A): N 123.200 123.200 123.918 -0.718 RESID 60 (A): HA 4.349 4.349 4.180 0.169 RESID 60 (A): CA 50.440 50.440 52.469 -2.029 RESID 60 (A): CB 18.541 18.541 18.805 -0.264 RESID 60 (A): H 8.109 8.109 8.594 -0.485 RESID 61 (P): HA 4.978 4.978 4.497 0.481 RESID 61 (P): CA 62.309 62.309 63.912 -1.603 RESID 61 (P): CB 28.792 28.792 29.632 -0.840 RESID 62 (F): N 126.510 126.510 113.808 12.702 RESID 62 (F): HA 6.034 6.034 5.089 0.945 RESID 62 (F): CA 54.489 54.489 55.496 -1.007 RESID 62 (F): CB 44.450 44.450 41.573 2.877 RESID 62 (F): H 8.521 8.521 8.363 0.158 RESID 63 (E): N 126.522 126.522 120.098 6.424 RESID 63 (E): HA 5.024 5.024 1.660 3.364 RESID 63 (E): CA 52.972 52.972 52.368 0.604 RESID 63 (E): CB 34.988 34.988 32.937 2.051 RESID 63 (E): H 7.775 7.775 8.179 -0.404 RESID 64 (I): N 126.357 126.357 122.279 4.078 RESID 64 (I): HA 4.443 4.443 4.002 0.441 RESID 64 (I): CA 57.264 57.264 59.857 -2.593 RESID 64 (I): CB 38.963 38.963 40.543 -1.580 RESID 64 (I): H 9.279 9.279 7.640 1.639 RESID 65 (I): N 123.874 123.874 124.621 -0.747 RESID 65 (I): HA 4.080 4.080 4.377 -0.297 RESID 65 (I): CA 59.624 59.624 59.483 0.141 RESID 65 (I): CB 39.313 39.313 39.191 0.122 RESID 65 (I): H 8.447 8.447 8.495 -0.048 RESID 66 (F): N 130.454 130.454 127.420 3.034 RESID 66 (F): HA 5.398 5.398 4.915 0.483 RESID 66 (F): CA 54.513 54.513 57.521 -3.008 RESID 66 (F): CB 40.034 40.034 38.830 1.204 RESID 66 (F): H 9.942 9.942 8.633 1.309 RESID 67 (V): N 130.593 130.593 122.814 7.779 RESID 67 (V): HA 3.930 3.930 4.606 -0.676 RESID 67 (V): CA 60.704 60.704 60.111 0.593 RESID 67 (V): CB 31.645 31.645 34.515 -2.870 RESID 67 (V): H 9.013 9.013 7.946 1.067 RESID 68 (S): N 121.628 121.628 112.167 9.461 RESID 68 (S): HA 4.388 4.388 4.232 0.156 RESID 68 (S): CA 58.545 58.545 58.849 -0.304 RESID 68 (S): CB 65.099 65.099 64.004 1.095 RESID 68 (S): H 8.722 8.722 8.418 0.304 RESID 69 (S): N 123.847 123.847 118.635 5.212 RESID 69 (S): HA 5.054 5.054 4.204 0.850 RESID 69 (S): CA 58.019 58.019 60.028 -2.009 RESID 69 (S): CB 62.658 62.658 62.574 0.084 RESID 69 (S): H 8.317 8.317 8.638 -0.321 RESID 70 (D): N 121.367 121.367 122.884 -1.517 RESID 70 (D): HA 4.862 4.862 4.847 0.015 RESID 70 (D): CA 57.500 57.500 53.757 3.743 RESID 70 (D): CB 43.024 43.024 41.037 1.987 RESID 70 (D): H 9.394 9.394 8.904 0.490 RESID 71 (R): N 119.732 119.732 117.374 2.358 RESID 71 (R): HA 4.189 4.189 2.067 2.122 RESID 71 (R): CA 57.946 57.946 56.998 0.948 RESID 71 (R): CB 30.408 30.408 29.103 1.305 RESID 71 (R): H 9.984 9.984 8.070 1.914 RESID 72 (S): N 109.111 109.111 114.443 -5.332 RESID 72 (S): HA 4.341 4.341 4.051 0.290 RESID 72 (S): CA 57.149 57.149 57.907 -0.758 RESID 72 (S): CB 65.998 65.998 62.669 3.329 RESID 72 (S): H 7.284 7.284 7.547 -0.263 RESID 73 (E): N 124.185 124.185 126.615 -2.430 RESID 73 (E): HA 2.976 2.976 3.492 -0.516 RESID 73 (E): CA 59.207 59.207 59.699 -0.492 RESID 73 (E): CB 30.047 30.047 29.549 0.498 RESID 73 (E): H 8.626 8.626 8.621 0.005 RESID 74 (D): N 117.913 117.913 119.032 -1.119 RESID 74 (D): HA 4.458 4.458 4.387 0.071 RESID 74 (D): CA 57.830 57.830 57.152 0.678 RESID 74 (D): CB 40.244 40.244 40.552 -0.308 RESID 74 (D): H 8.207 8.207 8.064 0.143 RESID 75 (D): N 120.112 120.112 118.533 1.579 RESID 75 (D): HA 4.262 4.262 4.395 -0.133 RESID 75 (D): CA 57.515 57.515 57.049 0.466 RESID 75 (D): CB 41.136 41.136 39.935 1.201 RESID 75 (D): H 7.859 7.859 8.238 -0.379 RESID 76 (M): N 121.229 121.229 120.228 1.001 RESID 76 (M): HA 4.355 4.355 4.318 0.037 RESID 76 (M): CA 59.524 59.524 59.197 0.327 RESID 76 (M): CB 31.829 31.829 32.686 -0.857 RESID 76 (M): H 7.635 7.635 7.679 -0.044 RESID 77 (F): N 116.424 116.424 116.130 0.294 RESID 77 (F): HA 4.254 4.254 4.293 -0.039 RESID 77 (F): CA 63.403 63.403 58.473 4.930 RESID 77 (F): CB 38.677 38.677 37.234 1.443 RESID 77 (F): H 7.809 7.809 7.023 0.786 RESID 78 (Q): N 121.132 121.132 120.992 0.140 RESID 78 (Q): HA 4.001 4.001 4.155 -0.154 RESID 78 (Q): CA 59.255 59.255 59.488 -0.233 RESID 78 (Q): CB 27.991 27.991 28.674 -0.683 RESID 78 (Q): H 8.378 8.378 8.466 -0.088 RESID 79 (Y): N 120.392 120.392 118.967 1.425 RESID 79 (Y): HA 4.251 4.251 4.640 -0.389 RESID 79 (Y): CA 56.748 56.748 60.796 -4.048 RESID 79 (Y): CB 37.493 37.493 38.498 -1.005 RESID 79 (Y): H 8.211 8.211 8.359 -0.148 RESID 80 (M): N 116.007 116.007 117.172 -1.165 RESID 80 (M): HA 3.102 3.102 4.186 -1.084 RESID 80 (M): CA 59.245 59.245 57.130 2.115 RESID 80 (M): CB 34.241 34.241 32.926 1.315 RESID 80 (M): H 7.858 7.858 7.752 0.106 RESID 81 (M): N 115.868 115.868 117.321 -1.453 RESID 81 (M): HA 4.026 4.026 4.098 -0.072 RESID 81 (M): CA 57.124 57.124 58.103 -0.980 RESID 81 (M): CB 31.568 31.568 32.791 -1.223 RESID 81 (M): H 8.344 8.344 7.804 0.540 RESID 82 (E): N 119.568 119.568 118.921 0.647 RESID 82 (E): HA 4.081 4.081 3.965 0.116 RESID 82 (E): CA 59.506 59.506 58.445 1.061 RESID 82 (E): CB 31.068 31.068 30.014 1.054 RESID 82 (E): H 8.174 8.174 8.027 0.146 RESID 83 (S): N 106.148 106.148 107.871 -1.723 RESID 83 (S): HA 4.723 4.723 4.362 0.361 RESID 83 (S): CA 58.177 58.177 58.119 0.058 RESID 83 (S): CB 66.549 66.549 64.052 2.497 RESID 83 (S): H 7.883 7.883 7.108 0.775 RESID 84 (H): N 119.993 119.993 121.789 -1.796 RESID 84 (H): HA 3.766 3.766 4.178 -0.412 RESID 84 (H): CA 57.834 57.834 55.812 2.022 RESID 84 (H): CB 30.971 30.971 29.338 1.633 RESID 84 (H): H 7.732 7.732 6.752 0.980 RESID 85 (G): CA 44.663 44.663 44.905 -0.242 RESID 86 (D): N 121.042 121.042 124.483 -3.441 RESID 86 (D): HA 4.701 4.701 4.768 -0.067 RESID 86 (D): CA 53.352 53.352 53.145 0.207 RESID 86 (D): CB 38.923 38.923 38.733 0.189 RESID 86 (D): H 8.616 8.616 8.618 -0.002 RESID 87 (W): N 118.463 118.463 119.109 -0.646 RESID 87 (W): HA 5.075 5.075 4.719 0.356 RESID 87 (W): CA 54.955 54.955 57.645 -2.690 RESID 87 (W): CB 27.092 27.092 30.035 -2.943 RESID 87 (W): H 7.293 7.293 7.370 -0.077 RESID 88 (L): N 117.483 117.483 117.083 0.400 RESID 88 (L): HA 5.205 5.205 4.723 0.482 RESID 88 (L): CA 53.637 53.637 53.933 -0.296 RESID 88 (L): CB 46.927 46.927 46.082 0.845 RESID 88 (L): H 7.857 7.857 8.447 -0.590 RESID 89 (A): N 119.521 119.521 121.099 -1.578 RESID 89 (A): HA 5.492 5.492 5.012 0.480 RESID 89 (A): CA 51.070 51.070 51.039 0.031 RESID 89 (A): CB 23.184 23.184 21.768 1.416 RESID 89 (A): H 9.062 9.062 8.070 0.992 RESID 90 (I): N 121.459 121.459 124.559 -3.100 RESID 90 (I): HA 4.367 4.367 4.229 0.138 RESID 90 (I): CA 59.316 59.316 59.438 -0.122 RESID 90 (I): CB 39.208 39.208 37.587 1.621 RESID 90 (I): H 7.955 7.955 8.629 -0.674 RESID 91 (P): HA 4.192 4.192 4.393 -0.201 RESID 91 (P): CA 64.387 64.387 63.102 1.285 RESID 91 (P): CB 31.901 31.901 31.652 0.249 RESID 92 (Y): N 125.534 125.534 119.466 6.068 RESID 92 (Y): HA 3.849 3.849 4.083 -0.234 RESID 92 (Y): CA 60.635 60.635 59.806 0.829 RESID 92 (Y): CB 39.190 39.190 37.403 1.787 RESID 92 (Y): H 8.882 8.882 8.254 0.628 RESID 93 (R): N 122.924 122.924 118.447 4.477 RESID 93 (R): HA 3.427 3.427 4.280 -0.853 RESID 93 (R): CA 57.434 57.434 55.472 1.962 RESID 93 (R): CB 27.798 27.798 29.413 -1.615 RESID 93 (R): H 8.907 8.907 7.286 1.621 RESID 94 (S): N 112.618 112.618 115.871 -3.253 RESID 94 (S): HA 4.427 4.427 4.709 -0.282 RESID 94 (S): CA 57.839 57.839 55.502 2.337 RESID 94 (S): CB 65.984 65.984 62.345 3.639 RESID 94 (S): H 7.564 7.564 8.540 -0.976 RESID 95 (G): CA 48.202 48.202 48.370 -0.168 RESID 96 (P): HA 4.331 4.331 4.072 0.259 RESID 96 (P): CA 65.763 65.763 65.169 0.594 RESID 96 (P): CB 31.787 31.787 31.185 0.602 RESID 97 (A): N 118.058 118.058 119.757 -1.699 RESID 97 (A): HA 3.840 3.840 4.258 -0.418 RESID 97 (A): CA 55.311 55.311 55.016 0.295 RESID 97 (A): CB 17.730 17.730 18.712 -0.982 RESID 97 (A): H 7.086 7.086 8.854 -1.768 RESID 98 (S): N 116.381 116.381 115.867 0.514 RESID 98 (S): HA 4.070 4.070 4.072 -0.001 RESID 98 (S): CA 61.361 61.361 61.435 -0.074 RESID 98 (S): CB 62.183 62.183 62.786 -0.603 RESID 98 (S): H 7.828 7.828 8.586 -0.758 RESID 99 (N): N 121.093 121.093 120.971 0.122 RESID 99 (N): HA 4.197 4.197 4.387 -0.190 RESID 99 (N): CA 55.886 55.886 56.171 -0.285 RESID 99 (N): CB 37.363 37.363 38.072 -0.709 RESID 99 (N): H 8.356 8.356 7.928 0.428 RESID 100 (V): N 119.270 119.270 119.876 -0.606 RESID 100 (V): HA 3.333 3.333 3.544 -0.211 RESID 100 (V): CA 66.160 66.160 67.088 -0.928 RESID 100 (V): CB 31.516 31.516 31.681 -0.165 RESID 100 (V): H 8.296 8.296 7.642 0.654 RESID 101 (T): N 116.662 116.662 115.909 0.753 RESID 101 (T): HA 3.724 3.724 3.906 -0.182 RESID 101 (T): CA 67.133 67.133 66.448 0.685 RESID 101 (T): CB 68.846 68.846 68.131 0.715 RESID 101 (T): H 7.319 7.319 7.556 -0.237 RESID 102 (A): N 120.931 120.931 122.837 -1.906 RESID 102 (A): HA 4.024 4.024 4.115 -0.091 RESID 102 (A): CA 54.125 54.125 54.218 -0.093 RESID 102 (A): CB 18.201 18.201 18.286 -0.085 RESID 102 (A): H 7.539 7.539 8.471 -0.932 RESID 103 (K): N 119.846 119.846 119.128 0.718 RESID 103 (K): HA 3.687 3.687 4.006 -0.319 RESID 103 (K): CA 58.707 58.707 58.496 0.211 RESID 103 (K): CB 32.022 32.022 32.431 -0.409 RESID 103 (K): H 7.896 7.896 7.904 -0.008 RESID 104 (Y): N 112.332 112.332 117.421 -5.089 RESID 104 (Y): HA 4.578 4.578 4.412 0.166 RESID 104 (Y): CA 57.934 57.934 59.309 -1.375 RESID 104 (Y): CB 38.245 38.245 38.946 -0.701 RESID 104 (Y): H 6.948 6.948 7.706 -0.758 RESID 105 (G): N 108.921 108.921 106.967 1.954 RESID 105 (G): CA 47.053 47.053 45.192 1.861 RESID 105 (G): H 7.505 7.505 7.573 -0.068 RESID 106 (I): N 117.119 117.119 121.588 -4.469 RESID 106 (I): HA 3.729 3.729 4.171 -0.442 RESID 106 (I): CA 59.402 59.402 62.223 -2.821 RESID 106 (I): CB 35.437 35.437 38.159 -2.722 RESID 106 (I): H 7.119 7.119 7.835 -0.716 RESID 107 (T): HA 4.285 4.285 4.410 -0.125 RESID 107 (T): CA 60.991 60.991 62.522 -1.531 RESID 107 (T): CB 69.799 69.799 69.525 0.274 RESID 108 (G): N 110.872 110.872 110.924 -0.052 RESID 108 (G): CA 44.987 44.987 44.197 0.790 RESID 108 (G): H 7.633 7.633 7.995 -0.362 RESID 109 (I): N 112.955 112.955 120.156 -7.201 RESID 109 (I): HA 4.391 4.391 4.164 0.227 RESID 109 (I): CA 58.377 58.377 58.253 0.124 RESID 109 (I): CB 39.976 39.976 36.225 3.751 RESID 109 (I): H 7.735 7.735 7.693 0.042 RESID 110 (P): HA 5.134 5.134 4.860 0.274 RESID 110 (P): CA 61.464 61.464 62.683 -1.219 RESID 110 (P): CB 36.267 36.267 32.701 3.566 RESID 111 (A): N 122.173 122.173 124.326 -2.153 RESID 111 (A): HA 4.641 4.641 4.569 0.072 RESID 111 (A): CA 51.798 51.798 51.664 0.134 RESID 111 (A): CB 22.743 22.743 22.465 0.278 RESID 111 (A): H 8.723 8.723 8.243 0.480 RESID 112 (L): N 126.013 126.013 122.091 3.922 RESID 112 (L): HA 5.749 5.749 4.971 0.778 RESID 112 (L): CA 53.943 53.943 53.626 0.317 RESID 112 (L): CB 44.871 44.871 45.471 -0.600 RESID 112 (L): H 9.376 9.376 8.293 1.083 RESID 113 (V): N 129.217 129.217 125.380 3.837 RESID 113 (V): HA 4.415 4.415 4.134 0.281 RESID 113 (V): CA 61.503 61.503 60.486 1.017 RESID 113 (V): CB 34.724 34.724 33.383 1.341 RESID 113 (V): H 9.041 9.041 8.573 0.468 RESID 114 (I): N 127.341 127.341 128.446 -1.105 RESID 114 (I): HA 4.587 4.587 4.429 0.158 RESID 114 (I): CA 57.496 57.496 58.401 -0.905 RESID 114 (I): CB 35.291 35.291 38.154 -2.863 RESID 114 (I): H 8.931 8.931 8.146 0.785 RESID 115 (V): N 123.619 123.619 121.574 2.045 RESID 115 (V): HA 4.977 4.977 4.940 0.037 RESID 115 (V): CA 59.128 59.128 59.110 0.018 RESID 115 (V): CB 36.184 36.184 36.053 0.131 RESID 115 (V): H 9.395 9.395 8.631 0.764 RESID 116 (K): N 120.342 120.342 122.578 -2.236 RESID 116 (K): HA 4.750 4.750 4.284 0.466 RESID 116 (K): CA 56.252 56.252 57.015 -0.763 RESID 116 (K): CB 34.246 34.246 33.104 1.142 RESID 116 (K): H 8.757 8.757 9.155 -0.398 RESID 117 (K): N 120.924 120.924 122.314 -1.390 RESID 117 (K): HA 3.767 3.767 4.032 -0.265 RESID 117 (K): CA 59.716 59.716 59.116 0.600 RESID 117 (K): CB 31.720 31.720 32.360 -0.640 RESID 117 (K): H 7.816 7.816 9.131 -1.315 RESID 118 (D): N 113.398 113.398 116.797 -3.399 RESID 118 (D): HA 4.321 4.321 4.515 -0.194 RESID 118 (D): CA 53.613 53.613 55.291 -1.678 RESID 118 (D): CB 39.919 39.919 41.100 -1.181 RESID 118 (D): H 7.467 7.467 8.328 -0.861 RESID 119 (G): N 109.597 109.597 105.266 4.331 RESID 119 (G): CA 44.876 44.876 45.132 -0.256 RESID 119 (G): H 8.727 8.727 7.927 0.800 RESID 120 (T): N 119.672 119.672 114.586 5.086 RESID 120 (T): HA 3.904 3.904 4.367 -0.463 RESID 120 (T): CA 64.691 64.691 62.225 2.466 RESID 120 (T): CB 68.816 68.816 69.735 -0.919 RESID 120 (T): H 8.269 8.269 7.861 0.408 RESID 121 (L): N 129.303 129.303 125.207 4.096 RESID 121 (L): HA 4.136 4.136 4.330 -0.194 RESID 121 (L): CA 56.730 56.730 55.218 1.512 RESID 121 (L): CB 42.736 42.736 42.707 0.029 RESID 121 (L): H 8.775 8.775 8.656 0.119 RESID 122 (I): N 126.490 126.490 123.193 3.297 RESID 122 (I): HA 4.104 4.104 4.372 -0.268 RESID 122 (I): CA 62.904 62.904 61.774 1.130 RESID 122 (I): CB 38.394 38.394 40.800 -2.406 RESID 122 (I): H 8.996 8.996 8.130 0.866 RESID 123 (S): N 109.492 109.492 115.418 -5.926 RESID 123 (S): HA 4.682 4.682 4.741 -0.059 RESID 123 (S): CA 56.933 56.933 57.574 -0.641 RESID 123 (S): CB 65.242 65.242 65.426 -0.184 RESID 123 (S): H 7.883 7.883 7.541 0.342 RESID 124 (M): N 125.779 125.779 124.960 0.819 RESID 124 (M): HA 4.802 4.802 4.198 0.604 RESID 124 (M): CA 54.851 54.851 56.386 -1.534 RESID 124 (M): CB 31.795 31.795 32.622 -0.827 RESID 124 (M): H 9.306 9.306 8.558 0.748 RESID 125 (N): N 120.193 120.193 118.138 2.055 RESID 125 (N): HA 5.281 5.281 4.589 0.692 RESID 125 (N): CA 51.599 51.599 53.320 -1.721 RESID 125 (N): CB 38.458 38.458 37.558 0.900 RESID 125 (N): H 8.668 8.668 8.414 0.254 RESID 126 (G): N 107.012 107.012 108.152 -1.140 RESID 126 (G): CA 48.235 48.235 45.150 3.085 RESID 126 (G): H 7.797 7.797 8.946 -1.149 RESID 127 (R): N 120.831 120.831 122.659 -1.828 RESID 127 (R): HA 3.910 3.910 4.098 -0.188 RESID 127 (R): CA 59.246 59.246 59.702 -0.456 RESID 127 (R): CB 29.783 29.783 29.464 0.319 RESID 127 (R): H 8.532 8.532 7.959 0.573 RESID 128 (G): N 106.888 106.888 106.181 0.707 RESID 128 (G): CA 46.893 46.893 47.121 -0.228 RESID 128 (G): H 7.772 7.772 8.917 -1.145 RESID 129 (E): N 122.097 122.097 121.189 0.908 RESID 129 (E): HA 4.050 4.050 4.041 0.009 RESID 129 (E): CA 59.847 59.847 59.606 0.241 RESID 129 (E): CB 29.415 29.415 29.166 0.249 RESID 129 (E): H 8.182 8.182 7.977 0.205 RESID 130 (V): N 119.726 119.726 120.601 -0.875 RESID 130 (V): HA 3.627 3.627 3.361 0.266 RESID 130 (V): CA 66.988 66.988 66.322 0.666 RESID 130 (V): CB 31.900 31.900 31.160 0.740 RESID 130 (V): H 8.694 8.694 8.609 0.085 RESID 131 (Q): N 118.808 118.808 118.711 0.097 RESID 131 (Q): HA 3.985 3.985 4.057 -0.072 RESID 131 (Q): CA 59.851 59.851 58.718 1.133 RESID 131 (Q): CB 28.784 28.784 28.463 0.321 RESID 131 (Q): H 8.431 8.431 8.253 0.178 RESID 132 (S): N 109.979 109.979 115.413 -5.434 RESID 132 (S): HA 4.408 4.408 4.305 0.103 RESID 132 (S): CA 60.679 60.679 61.114 -0.435 RESID 132 (S): CB 64.038 64.038 63.696 0.342 RESID 132 (S): H 7.854 7.854 8.015 -0.161 RESID 133 (L): N 118.698 118.698 119.815 -1.117 RESID 133 (L): HA 4.487 4.487 4.377 0.110 RESID 133 (L): CA 54.887 54.887 54.938 -0.051 RESID 133 (L): CB 44.817 44.817 42.958 1.859 RESID 133 (L): H 8.360 8.360 8.089 0.271 RESID 134 (G): N 112.911 112.911 107.664 5.247 RESID 134 (G): CA 44.954 44.954 46.014 -1.060 RESID 134 (G): H 8.593 8.593 8.362 0.231 RESID 135 (P): HA 4.082 4.082 4.194 -0.112 RESID 135 (P): CA 65.072 65.072 65.326 -0.254 RESID 135 (P): CB 31.842 31.842 31.485 0.357 RESID 136 (R): N 117.221 117.221 116.504 0.717 RESID 136 (R): HA 3.993 3.993 4.219 -0.226 RESID 136 (R): CA 57.940 57.940 57.402 0.538 RESID 136 (R): CB 28.873 28.873 29.386 -0.513 RESID 136 (R): H 7.372 7.372 7.930 -0.558 RESID 137 (A): N 122.743 122.743 123.896 -1.153 RESID 137 (A): HA 3.297 3.297 4.029 -0.732 RESID 137 (A): CA 54.266 54.266 54.293 -0.027 RESID 137 (A): CB 17.601 17.601 17.842 -0.241 RESID 137 (A): H 7.977 7.977 8.664 -0.687 RESID 138 (F): N 113.225 113.225 119.556 -6.331 RESID 138 (F): HA 3.412 3.412 3.926 -0.514 RESID 138 (F): CA 60.876 60.876 60.741 0.135 RESID 138 (F): CB 39.989 39.989 38.975 1.014 RESID 138 (F): H 6.594 6.594 7.681 -1.087 RESID 139 (Q): N 114.760 114.760 118.285 -3.525 RESID 139 (Q): HA 3.663 3.663 3.754 -0.091 RESID 139 (Q): CA 58.134 58.134 58.389 -0.255 RESID 139 (Q): CB 27.627 27.627 28.334 -0.707 RESID 139 (Q): H 6.994 6.994 7.822 -0.828 RESID 140 (N): N 115.701 115.701 118.433 -2.732 RESID 140 (N): HA 4.297 4.297 4.565 -0.268 RESID 140 (N): CA 55.090 55.090 55.550 -0.460 RESID 140 (N): CB 37.213 37.213 38.358 -1.145 RESID 140 (N): H 6.664 6.664 8.361 -1.697 RESID 141 (W): N 121.066 121.066 117.332 3.734 RESID 141 (W): HA 4.417 4.417 4.663 -0.246 RESID 141 (W): CA 57.380 57.380 58.397 -1.017 RESID 141 (W): CB 28.675 28.675 29.255 -0.580 RESID 141 (W): H 7.326 7.326 8.228 -0.902 RESID 142 (A): N 117.032 117.032 117.959 -0.927 RESID 142 (A): HA 3.925 3.925 4.425 -0.500 RESID 142 (A): CA 52.776 52.776 50.889 1.887 RESID 142 (A): CB 18.420 18.420 19.225 -0.805 RESID 142 (A): H 7.772 7.772 7.250 0.522 N HA C CA CB H RESID 4 (I): -4.422 0.129 ----- -2.410 0.435 -1.061 RESID 5 (Q): -1.899 -0.024 ----- -0.011 0.146 -1.006 RESID 6 (G): 0.328 ----- ----- 1.633 ----- 0.049 RESID 7 (I): -2.806 -0.094 ----- 1.132 -0.107 -0.499 RESID 8 (K): 0.186 0.058 ----- 0.473 0.142 -0.275 RESID 9 (L): -2.734 0.377 ----- -0.889 -0.476 0.462 RESID 10 (V): -7.006 0.756 ----- -1.239 2.553 0.857 RESID 11 (K): -6.683 0.239 ----- -0.629 2.015 -0.877 RESID 12 (K): -6.146 0.494 ----- -0.370 1.202 0.637 RESID 13 (N): -2.185 -0.040 ----- -1.365 -0.277 -0.838 RESID 14 (R): -1.577 -0.170 ----- 1.160 -0.590 0.363 RESID 15 (C): 1.077 -0.296 ----- 3.073 -2.441 -0.127 RESID 16 (E): 2.185 -0.153 ----- -0.229 -0.706 0.057 RESID 17 (V): -0.837 0.067 ----- -0.851 -0.579 0.244 RESID 18 (N): -1.793 0.107 ----- -0.831 0.824 0.046 RESID 19 (A): 1.730 -0.245 ----- 1.471 0.630 1.134 RESID 20 (N): -2.708 -0.227 ----- -0.442 -1.617 0.074 RESID 21 (E): 0.191 -0.251 ----- 0.550 0.139 -0.605 RESID 22 (A): -2.966 -0.058 ----- -0.270 0.496 0.092 RESID 23 (L): -4.374 0.222 ----- -2.662 -0.720 -0.157 RESID 24 (K): 3.501 0.041 ----- ----- ----- -0.976 RESID 25 (D): ----- -0.056 ----- -2.152 ----- ----- RESID 27 (D): ----- 0.263 ----- 1.544 2.706 ----- RESID 28 (I): 1.401 0.033 ----- -0.908 -1.378 0.538 RESID 29 (I): 5.421 -0.300 ----- -1.414 -2.584 -0.047 RESID 30 (G): 2.073 ----- ----- 0.468 ----- -0.245 RESID 31 (F): 4.316 0.265 ----- 0.025 -1.854 0.487 RESID 32 (Y): -0.536 0.897 ----- -3.684 ----- 0.051 RESID 33 (F): 1.865 0.387 ----- 1.205 -0.801 1.132 RESID 34 (S): -7.133 0.542 ----- ----- 2.677 -1.054 RESID 35 (A): -7.167 0.682 ----- -2.139 4.455 -0.734 RESID 36 (H): 11.349 -1.338 ----- -0.449 4.961 2.130 RESID 37 (W): -10.917 -0.335 ----- -3.271 -0.749 -0.518 RESID 38 (C): 8.099 1.666 ----- -2.170 2.135 -0.646 RESID 42 (R): ----- -0.249 ----- 1.897 -0.997 ----- RESID 43 (G): 15.164 ----- ----- 1.081 ----- -0.836 RESID 44 (F): -0.853 0.166 ----- 0.692 0.584 -0.133 RESID 45 (T): -1.620 0.331 ----- 0.883 1.331 0.032 RESID 46 (P): ----- 0.134 ----- 0.293 0.282 ----- RESID 47 (I): -0.118 -0.125 ----- -0.861 -0.548 -1.443 RESID 48 (L): 1.000 -0.510 ----- -0.668 0.334 -0.893 RESID 49 (A): 0.055 0.146 ----- 1.028 -0.163 1.194 RESID 50 (D): 1.541 -0.173 ----- 0.526 -0.428 0.415 RESID 51 (M): -0.148 -0.249 ----- -0.429 -1.677 -0.232 RESID 52 (Y): 2.095 -0.533 ----- 2.985 3.006 -0.158 RESID 53 (S): -4.364 0.483 ----- 0.192 0.029 0.181 RESID 54 (E): -2.978 -0.030 ----- 0.364 -0.145 -0.395 RESID 55 (L): -0.949 0.020 ----- -0.111 -1.296 -0.506 RESID 56 (V): 0.308 0.221 ----- -1.092 -0.182 0.263 RESID 57 (D): 2.951 0.153 ----- -0.102 -0.644 0.018 RESID 58 (D): 2.169 0.102 ----- -0.023 0.662 0.012 RESID 59 (S): 0.754 -0.098 ----- -0.510 0.660 -0.180 RESID 60 (A): -0.718 0.169 ----- -2.029 -0.264 -0.485 RESID 61 (P): ----- 0.481 ----- -1.603 -0.840 ----- RESID 62 (F): 12.702 0.945 ----- -1.007 2.877 0.158 RESID 63 (E): 6.424 3.364 ----- 0.604 2.051 -0.404 RESID 64 (I): 4.078 0.441 ----- -2.593 -1.580 1.639 RESID 65 (I): -0.747 -0.297 ----- 0.141 0.122 -0.048 RESID 66 (F): 3.034 0.483 ----- -3.008 1.204 1.309 RESID 67 (V): 7.779 -0.676 ----- 0.593 -2.870 1.067 RESID 68 (S): 9.461 0.156 ----- -0.304 1.095 0.304 RESID 69 (S): 5.212 0.850 ----- -2.009 0.084 -0.321 RESID 70 (D): -1.517 0.015 ----- 3.743 1.987 0.490 RESID 71 (R): 2.358 2.122 ----- 0.948 1.305 1.914 RESID 72 (S): -5.332 0.290 ----- -0.758 3.329 -0.263 RESID 73 (E): -2.430 -0.516 ----- -0.492 0.498 0.005 RESID 74 (D): -1.119 0.071 ----- 0.678 -0.308 0.143 RESID 75 (D): 1.579 -0.133 ----- 0.466 1.201 -0.379 RESID 76 (M): 1.001 0.037 ----- 0.327 -0.857 -0.044 RESID 77 (F): 0.294 -0.039 ----- 4.930 1.443 0.786 RESID 78 (Q): 0.140 -0.154 ----- -0.233 -0.683 -0.088 RESID 79 (Y): 1.425 -0.389 ----- -4.048 -1.005 -0.148 RESID 80 (M): -1.165 -1.084 ----- 2.115 1.315 0.106 RESID 81 (M): -1.453 -0.072 ----- -0.980 -1.223 0.540 RESID 82 (E): 0.647 0.116 ----- 1.061 1.054 0.146 RESID 83 (S): -1.723 0.361 ----- 0.058 2.497 0.775 RESID 84 (H): -1.796 -0.412 ----- 2.022 1.633 0.980 RESID 85 (G): ----- ----- ----- -0.242 ----- ----- RESID 86 (D): -3.441 -0.067 ----- 0.207 0.189 -0.002 RESID 87 (W): -0.646 0.356 ----- -2.690 -2.943 -0.077 RESID 88 (L): 0.400 0.482 ----- -0.296 0.845 -0.590 RESID 89 (A): -1.578 0.480 ----- 0.031 1.416 0.992 RESID 90 (I): -3.100 0.138 ----- -0.122 1.621 -0.674 RESID 91 (P): ----- -0.201 ----- 1.285 0.249 ----- RESID 92 (Y): 6.068 -0.234 ----- 0.829 1.787 0.628 RESID 93 (R): 4.477 -0.853 ----- 1.962 -1.615 1.621 RESID 94 (S): -3.253 -0.282 ----- 2.337 3.639 -0.976 RESID 95 (G): ----- ----- ----- -0.168 ----- ----- RESID 96 (P): ----- 0.259 ----- 0.594 0.602 ----- RESID 97 (A): -1.699 -0.418 ----- 0.295 -0.982 -1.768 RESID 98 (S): 0.514 -0.001 ----- -0.074 -0.603 -0.758 RESID 99 (N): 0.122 -0.190 ----- -0.285 -0.709 0.428 RESID 100 (V): -0.606 -0.211 ----- -0.928 -0.165 0.654 RESID 101 (T): 0.753 -0.182 ----- 0.685 0.715 -0.237 RESID 102 (A): -1.906 -0.091 ----- -0.093 -0.085 -0.932 RESID 103 (K): 0.718 -0.319 ----- 0.211 -0.409 -0.008 RESID 104 (Y): -5.089 0.166 ----- -1.375 -0.701 -0.758 RESID 105 (G): 1.954 ----- ----- 1.861 ----- -0.068 RESID 106 (I): -4.469 -0.442 ----- -2.821 -2.722 -0.716 RESID 107 (T): ----- -0.125 ----- -1.531 0.274 ----- RESID 108 (G): -0.052 ----- ----- 0.790 ----- -0.362 RESID 109 (I): -7.201 0.227 ----- 0.124 3.751 0.042 RESID 110 (P): ----- 0.274 ----- -1.219 3.566 ----- RESID 111 (A): -2.153 0.072 ----- 0.134 0.278 0.480 RESID 112 (L): 3.922 0.778 ----- 0.317 -0.600 1.083 RESID 113 (V): 3.837 0.281 ----- 1.017 1.341 0.468 RESID 114 (I): -1.105 0.158 ----- -0.905 -2.863 0.785 RESID 115 (V): 2.045 0.037 ----- 0.018 0.131 0.764 RESID 116 (K): -2.236 0.466 ----- -0.763 1.142 -0.398 RESID 117 (K): -1.390 -0.265 ----- 0.600 -0.640 -1.315 RESID 118 (D): -3.399 -0.194 ----- -1.678 -1.181 -0.861 RESID 119 (G): 4.331 ----- ----- -0.256 ----- 0.800 RESID 120 (T): 5.086 -0.463 ----- 2.466 -0.919 0.408 RESID 121 (L): 4.096 -0.194 ----- 1.512 0.029 0.119 RESID 122 (I): 3.297 -0.268 ----- 1.130 -2.406 0.866 RESID 123 (S): -5.926 -0.059 ----- -0.641 -0.184 0.342 RESID 124 (M): 0.819 0.604 ----- -1.534 -0.827 0.748 RESID 125 (N): 2.055 0.692 ----- -1.721 0.900 0.254 RESID 126 (G): -1.140 ----- ----- 3.085 ----- -1.149 RESID 127 (R): -1.828 -0.188 ----- -0.456 0.319 0.573 RESID 128 (G): 0.707 ----- ----- -0.228 ----- -1.145 RESID 129 (E): 0.908 0.009 ----- 0.241 0.249 0.205 RESID 130 (V): -0.875 0.266 ----- 0.666 0.740 0.085 RESID 131 (Q): 0.097 -0.072 ----- 1.133 0.321 0.178 RESID 132 (S): -5.434 0.103 ----- -0.435 0.342 -0.161 RESID 133 (L): -1.117 0.110 ----- -0.051 1.859 0.271 RESID 134 (G): 5.247 ----- ----- -1.060 ----- 0.231 RESID 135 (P): ----- -0.112 ----- -0.254 0.357 ----- RESID 136 (R): 0.717 -0.226 ----- 0.538 -0.513 -0.558 RESID 137 (A): -1.153 -0.732 ----- -0.027 -0.241 -0.687 RESID 138 (F): -6.331 -0.514 ----- 0.135 1.014 -1.087 RESID 139 (Q): -3.525 -0.091 ----- -0.255 -0.707 -0.828 RESID 140 (N): -2.732 -0.268 ----- -0.460 -1.145 -1.697 RESID 141 (W): 3.734 -0.246 ----- -1.017 -0.580 -0.902 RESID 142 (A): -0.927 -0.500 ----- 1.887 -0.805 0.522 DATA CS_STAT_INFO N RMS: 4.008 ppm Count: 123 Average Difference: -0.037 +/- 4.024 ppm DATA CS_STAT_INFO HA RMS: 0.548 ppm Count: 147 Average Difference: -0.056 +/- 0.547 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 134 Average Difference: 0.053 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 1.548 ppm Count: 122 Average Difference: -0.210 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 123 Average Difference: 0.008 +/- 0.732 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.828 -0.205 RESID 3 (F): CA 57.933 57.933 57.431 0.501 RESID 3 (F): CB 38.383 38.383 39.995 -1.612 RESID 4 (I): N 112.467 112.467 117.347 -4.880 RESID 4 (I): HA 4.450 4.450 4.146 0.304 RESID 4 (I): CA 59.220 59.220 62.713 -3.493 RESID 4 (I): CB 38.837 38.837 37.419 1.419 RESID 4 (I): H 7.069 7.069 8.265 -1.196 RESID 5 (Q): N 120.035 120.035 121.400 -1.365 RESID 5 (Q): HA 4.022 4.022 4.016 0.006 RESID 5 (Q): CA 57.379 57.379 57.472 -0.093 RESID 5 (Q): CB 28.378 28.378 28.875 -0.497 RESID 5 (Q): H 7.269 7.269 8.497 -1.228 RESID 6 (G): N 111.913 111.913 108.974 2.939 RESID 6 (G): CA 46.222 46.222 44.867 1.355 RESID 6 (G): H 8.616 8.616 8.635 -0.019 RESID 7 (I): N 114.203 114.203 115.993 -1.790 RESID 7 (I): HA 4.692 4.692 4.551 0.141 RESID 7 (I): CA 60.192 60.192 59.675 0.517 RESID 7 (I): CB 39.846 39.846 39.235 0.611 RESID 7 (I): H 7.209 7.209 7.539 -0.330 RESID 8 (K): N 120.089 120.089 118.978 1.111 RESID 8 (K): HA 4.835 4.835 4.674 0.161 RESID 8 (K): CA 55.430 55.430 56.179 -0.749 RESID 8 (K): CB 33.160 33.160 33.355 -0.195 RESID 8 (K): H 8.000 8.000 8.230 -0.230 RESID 9 (L): N 120.612 120.612 118.913 1.699 RESID 9 (L): HA 4.935 4.935 4.594 0.341 RESID 9 (L): CA 52.867 52.867 54.206 -1.339 RESID 9 (L): CB 44.827 44.827 47.212 -2.385 RESID 9 (L): H 8.624 8.624 8.756 -0.132 RESID 10 (V): N 113.845 113.845 122.543 -8.698 RESID 10 (V): HA 5.527 5.527 4.855 0.672 RESID 10 (V): CA 59.176 59.176 60.117 -0.941 RESID 10 (V): CB 36.182 36.182 34.680 1.502 RESID 10 (V): H 9.139 9.139 8.226 0.913 RESID 11 (K): N 119.776 119.776 125.940 -6.164 RESID 11 (K): HA 4.836 4.836 4.718 0.118 RESID 11 (K): CA 54.883 54.883 54.936 -0.053 RESID 11 (K): CB 34.935 34.935 33.017 1.918 RESID 11 (K): H 7.814 7.814 8.628 -0.814 RESID 12 (K): N 118.274 118.274 123.328 -5.054 RESID 12 (K): HA 4.404 4.404 3.881 0.523 RESID 12 (K): CA 58.682 58.682 58.968 -0.286 RESID 12 (K): CB 32.850 32.850 31.841 1.009 RESID 12 (K): H 9.552 9.552 8.566 0.986 RESID 13 (N): N 114.092 114.092 117.031 -2.939 RESID 13 (N): HA 4.487 4.487 4.543 -0.056 RESID 13 (N): CA 51.666 51.666 53.308 -1.642 RESID 13 (N): CB 37.336 37.336 37.552 -0.216 RESID 13 (N): H 7.205 7.205 8.041 -0.836 RESID 14 (R): N 111.154 111.154 114.963 -3.809 RESID 14 (R): HA 3.413 3.413 3.422 -0.009 RESID 14 (R): CA 58.275 58.275 57.109 1.166 RESID 14 (R): CB 26.937 26.937 28.378 -1.441 RESID 14 (R): H 8.282 8.282 7.812 0.470 RESID 15 (C): N 118.810 118.810 116.836 1.974 RESID 15 (C): HA 4.274 4.274 4.601 -0.327 RESID 15 (C): CA 60.224 60.224 56.756 3.468 RESID 15 (C): CB 27.713 27.713 30.788 -3.075 RESID 15 (C): H 7.474 7.474 7.537 -0.063 RESID 16 (E): N 122.509 122.509 121.461 1.048 RESID 16 (E): HA 5.253 5.253 5.421 -0.168 RESID 16 (E): CA 54.994 54.994 55.269 -0.275 RESID 16 (E): CB 32.624 32.624 33.224 -0.600 RESID 16 (E): H 8.453 8.453 8.333 0.120 RESID 17 (V): N 117.902 117.902 116.273 1.629 RESID 17 (V): HA 4.522 4.522 4.457 0.065 RESID 17 (V): CA 59.238 59.238 59.684 -0.446 RESID 17 (V): CB 35.254 35.254 35.486 -0.232 RESID 17 (V): H 9.125 9.125 9.085 0.040 RESID 18 (N): N 123.419 123.419 120.775 2.644 RESID 18 (N): HA 4.719 4.719 4.824 -0.105 RESID 18 (N): CA 53.869 53.869 52.959 0.910 RESID 18 (N): CB 39.195 39.195 38.715 0.480 RESID 18 (N): H 8.961 8.961 8.520 0.441 RESID 19 (A): N 129.850 129.850 129.143 0.707 RESID 19 (A): HA 3.718 3.718 3.890 -0.172 RESID 19 (A): CA 56.346 56.346 55.025 1.321 RESID 19 (A): CB 19.577 19.577 18.582 0.995 RESID 19 (A): H 9.176 9.176 8.796 0.380 RESID 20 (N): N 113.712 113.712 116.555 -2.843 RESID 20 (N): HA 4.152 4.152 4.441 -0.289 RESID 20 (N): CA 55.907 55.907 55.999 -0.092 RESID 20 (N): CB 37.001 37.001 38.060 -1.059 RESID 20 (N): H 8.731 8.731 8.350 0.381 RESID 21 (E): N 117.952 117.952 117.405 0.547 RESID 21 (E): HA 4.128 4.128 4.309 -0.181 RESID 21 (E): CA 58.099 58.099 57.752 0.347 RESID 21 (E): CB 30.190 30.190 30.244 -0.054 RESID 21 (E): H 7.289 7.289 8.119 -0.830 RESID 22 (A): N 120.956 120.956 123.397 -2.441 RESID 22 (A): HA 4.111 4.111 4.197 -0.086 RESID 22 (A): CA 54.368 54.368 54.507 -0.139 RESID 22 (A): CB 19.106 19.106 18.802 0.304 RESID 22 (A): H 8.337 8.337 8.081 0.256 RESID 23 (L): N 112.581 112.581 118.484 -5.903 RESID 23 (L): HA 4.309 4.309 4.415 -0.106 RESID 23 (L): CA 53.335 53.335 54.461 -1.126 RESID 23 (L): CB 41.111 41.111 40.720 0.391 RESID 23 (L): H 7.716 7.716 7.845 -0.129 RESID 24 (K): N 122.640 122.640 119.740 2.900 RESID 24 (K): HA 3.920 3.920 3.905 0.015 RESID 24 (K): H 7.044 7.044 7.388 -0.344 RESID 25 (D): HA 4.160 4.160 4.329 -0.169 RESID 25 (D): CA 52.643 52.643 54.799 -2.156 RESID 27 (D): HA 4.881 4.881 4.576 0.305 RESID 27 (D): CA 55.908 55.908 54.328 1.580 RESID 27 (D): CB 44.256 44.256 41.548 2.708 RESID 28 (I): N 120.259 120.259 118.516 1.743 RESID 28 (I): HA 4.573 4.573 4.474 0.099 RESID 28 (I): CA 59.769 59.769 60.444 -0.675 RESID 28 (I): CB 41.055 41.055 42.072 -1.017 RESID 28 (I): H 7.934 7.934 7.628 0.306 RESID 29 (I): N 127.457 127.457 122.155 5.302 RESID 29 (I): HA 4.659 4.659 4.868 -0.209 RESID 29 (I): CA 57.773 57.773 59.907 -2.134 RESID 29 (I): CB 40.713 40.713 43.103 -2.390 RESID 29 (I): H 9.065 9.065 9.027 0.038 RESID 30 (G): N 111.140 111.140 111.285 -0.145 RESID 30 (G): CA 44.064 44.064 43.973 0.091 RESID 30 (G): H 8.562 8.562 8.915 -0.353 RESID 31 (F): N 125.329 125.329 126.173 -0.844 RESID 31 (F): HA 5.069 5.069 4.414 0.655 RESID 31 (F): CA 57.068 57.068 57.224 -0.156 RESID 31 (F): CB 41.092 41.092 39.947 1.145 RESID 31 (F): H 9.470 9.470 9.264 0.206 RESID 32 (Y): N 125.400 125.400 125.842 -0.442 RESID 32 (Y): HA 5.613 5.613 4.432 1.181 RESID 32 (Y): CA 52.968 52.968 56.822 -3.854 RESID 32 (Y): H 8.741 8.741 8.152 0.589 RESID 33 (F): N 129.909 129.909 126.773 3.136 RESID 33 (F): HA 5.192 5.192 4.711 0.481 RESID 33 (F): CA 56.531 56.531 56.225 0.305 RESID 33 (F): CB 39.000 39.000 40.547 -1.547 RESID 33 (F): H 9.387 9.387 7.858 1.529 RESID 34 (S): N 113.113 113.113 119.004 -5.891 RESID 34 (S): HA 4.879 4.879 4.386 0.492 RESID 34 (S): CB 65.434 65.434 63.372 2.062 RESID 34 (S): H 7.580 7.580 9.002 -1.422 RESID 35 (A): N 123.128 123.128 132.230 -9.102 RESID 35 (A): HA 4.738 4.738 4.725 0.013 RESID 35 (A): CA 52.077 52.077 51.545 0.531 RESID 35 (A): CB 23.102 23.102 17.756 5.346 RESID 35 (A): H 7.802 7.802 8.786 -0.984 RESID 36 (H): N 122.771 122.771 116.743 6.028 RESID 36 (H): HA 2.823 2.823 4.354 -1.531 RESID 36 (H): CA 57.855 57.855 55.439 2.416 RESID 36 (H): CB 31.728 31.728 27.769 3.959 RESID 36 (H): H 10.288 10.288 9.069 1.219 RESID 37 (W): N 108.536 108.536 117.931 -9.395 RESID 37 (W): HA 4.223 4.223 3.737 0.486 RESID 37 (W): CA 54.864 54.864 57.722 -2.858 RESID 37 (W): CB 29.149 29.149 29.004 0.145 RESID 37 (W): H 6.593 6.593 7.237 -0.644 RESID 38 (C): N 125.838 125.838 118.092 7.746 RESID 38 (C): HA 4.629 4.629 3.172 1.457 RESID 38 (C): CA 56.001 56.001 59.106 -3.105 RESID 38 (C): CB 27.529 27.529 25.864 1.665 RESID 38 (C): H 6.215 6.215 6.398 -0.183 RESID 42 (R): HA 4.105 4.105 4.428 -0.323 RESID 42 (R): CA 59.824 59.824 57.627 2.197 RESID 42 (R): CB 29.910 29.910 30.893 -0.983 RESID 43 (G): N 128.650 128.650 111.632 17.018 RESID 43 (G): CA 45.937 45.937 44.795 1.142 RESID 43 (G): H 7.890 7.890 8.750 -0.860 RESID 44 (F): N 120.767 120.767 121.723 -0.956 RESID 44 (F): HA 4.730 4.730 4.726 0.004 RESID 44 (F): CA 59.866 59.866 60.204 -0.338 RESID 44 (F): CB 40.427 40.427 40.166 0.260 RESID 44 (F): H 7.815 7.815 7.962 -0.147 RESID 45 (T): N 115.897 115.897 117.300 -1.403 RESID 45 (T): HA 3.609 3.609 4.235 -0.626 RESID 45 (T): CA 69.120 69.120 68.690 0.430 RESID 45 (T): CB 67.356 67.356 66.638 0.718 RESID 45 (T): H 8.500 8.500 8.615 -0.115 RESID 46 (P): HA 4.362 4.362 4.266 0.096 RESID 46 (P): CA 66.061 66.061 65.501 0.560 RESID 46 (P): CB 31.392 31.392 30.916 0.476 RESID 47 (I): N 117.027 117.027 117.001 0.026 RESID 47 (I): HA 3.791 3.791 3.860 -0.069 RESID 47 (I): CA 63.751 63.751 64.604 -0.853 RESID 47 (I): CB 37.475 37.475 37.792 -0.318 RESID 47 (I): H 6.655 6.655 7.993 -1.338 RESID 48 (L): N 122.971 122.971 121.985 0.986 RESID 48 (L): HA 3.786 3.786 4.135 -0.349 RESID 48 (L): CA 56.969 56.969 57.840 -0.871 RESID 48 (L): CB 41.199 41.199 40.888 0.312 RESID 48 (L): H 7.243 7.243 7.763 -0.520 RESID 49 (A): N 121.915 121.915 121.107 0.808 RESID 49 (A): HA 4.202 4.202 4.123 0.079 RESID 49 (A): CA 55.975 55.975 55.081 0.894 RESID 49 (A): CB 17.774 17.774 18.327 -0.553 RESID 49 (A): H 9.042 9.042 8.387 0.655 RESID 50 (D): N 120.079 120.079 119.067 1.012 RESID 50 (D): HA 4.427 4.427 4.614 -0.187 RESID 50 (D): CA 57.459 57.459 56.528 0.931 RESID 50 (D): CB 40.472 40.472 41.052 -0.580 RESID 50 (D): H 8.019 8.019 7.659 0.360 RESID 51 (M): N 120.355 120.355 120.289 0.066 RESID 51 (M): HA 3.972 3.972 4.254 -0.282 RESID 51 (M): CA 59.159 59.159 58.103 1.056 RESID 51 (M): CB 31.618 31.618 32.497 -0.879 RESID 51 (M): H 7.631 7.631 7.780 -0.149 RESID 52 (Y): N 120.407 120.407 118.868 1.539 RESID 52 (Y): HA 4.044 4.044 4.585 -0.541 RESID 52 (Y): CA 62.364 62.364 60.367 1.998 RESID 52 (Y): CB 40.451 40.451 37.302 3.149 RESID 52 (Y): H 9.021 9.021 9.232 -0.211 RESID 53 (S): N 112.817 112.817 116.942 -4.125 RESID 53 (S): HA 4.027 4.027 3.527 0.499 RESID 53 (S): CA 61.640 61.640 61.632 0.008 RESID 53 (S): CB 62.744 62.744 62.522 0.223 RESID 53 (S): H 8.386 8.386 7.950 0.436 RESID 54 (E): N 120.417 120.417 123.289 -2.872 RESID 54 (E): HA 4.016 4.016 4.091 -0.075 RESID 54 (E): CA 59.511 59.511 58.762 0.749 RESID 54 (E): CB 29.338 29.338 28.817 0.521 RESID 54 (E): H 7.375 7.375 7.765 -0.390 RESID 55 (L): N 119.441 119.441 120.425 -0.984 RESID 55 (L): HA 3.927 3.927 3.868 0.059 RESID 55 (L): CA 57.682 57.682 57.818 -0.136 RESID 55 (L): CB 40.928 40.928 42.060 -1.132 RESID 55 (L): H 7.829 7.829 8.214 -0.385 RESID 56 (V): N 120.577 120.577 120.074 0.503 RESID 56 (V): HA 3.772 3.772 3.748 0.024 RESID 56 (V): CA 66.239 66.239 67.087 -0.848 RESID 56 (V): CB 31.202 31.202 30.699 0.503 RESID 56 (V): H 8.645 8.645 8.490 0.155 RESID 57 (D): N 123.460 123.460 121.251 2.209 RESID 57 (D): HA 4.442 4.442 4.304 0.138 RESID 57 (D): CA 57.111 57.111 57.019 0.092 RESID 57 (D): CB 40.082 40.082 40.651 -0.569 RESID 57 (D): H 7.917 7.917 7.864 0.053 RESID 58 (D): N 118.978 118.978 118.170 0.808 RESID 58 (D): HA 4.840 4.840 4.746 0.094 RESID 58 (D): CA 53.803 53.803 53.414 0.389 RESID 58 (D): CB 41.372 41.372 40.539 0.833 RESID 58 (D): H 7.359 7.359 7.577 -0.218 RESID 59 (S): N 111.821 111.821 111.211 0.610 RESID 59 (S): HA 4.004 4.004 4.089 -0.085 RESID 59 (S): CA 58.617 58.617 58.983 -0.367 RESID 59 (S): CB 61.189 61.189 61.976 -0.787 RESID 59 (S): H 8.040 8.040 8.043 -0.003 RESID 60 (A): N 123.200 123.200 124.246 -1.046 RESID 60 (A): HA 4.349 4.349 4.186 0.163 RESID 60 (A): CA 50.440 50.440 52.760 -2.320 RESID 60 (A): CB 18.541 18.541 19.066 -0.524 RESID 60 (A): H 8.109 8.109 8.425 -0.316 RESID 61 (P): HA 4.978 4.978 4.539 0.439 RESID 61 (P): CA 62.309 62.309 62.702 -0.393 RESID 61 (P): CB 28.792 28.792 30.515 -1.723 RESID 62 (F): N 126.510 126.510 114.399 12.111 RESID 62 (F): HA 6.034 6.034 4.895 1.139 RESID 62 (F): CA 54.489 54.489 55.737 -1.248 RESID 62 (F): CB 44.450 44.450 40.826 3.624 RESID 62 (F): H 8.521 8.521 7.643 0.878 RESID 63 (E): N 126.522 126.522 120.211 6.311 RESID 63 (E): HA 5.024 5.024 3.070 1.954 RESID 63 (E): CA 52.972 52.972 52.779 0.193 RESID 63 (E): CB 34.988 34.988 33.504 1.484 RESID 63 (E): H 7.775 7.775 9.094 -1.319 RESID 64 (I): N 126.357 126.357 123.561 2.796 RESID 64 (I): HA 4.443 4.443 4.476 -0.033 RESID 64 (I): CA 57.264 57.264 59.716 -2.452 RESID 64 (I): CB 38.963 38.963 39.800 -0.837 RESID 64 (I): H 9.279 9.279 8.182 1.097 RESID 65 (I): N 123.874 123.874 126.537 -2.663 RESID 65 (I): HA 4.080 4.080 4.232 -0.152 RESID 65 (I): CA 59.624 59.624 58.761 0.863 RESID 65 (I): CB 39.313 39.313 37.703 1.610 RESID 65 (I): H 8.447 8.447 8.599 -0.152 RESID 66 (F): N 130.454 130.454 127.986 2.468 RESID 66 (F): HA 5.398 5.398 4.784 0.614 RESID 66 (F): CA 54.513 54.513 58.035 -3.522 RESID 66 (F): CB 40.034 40.034 39.894 0.140 RESID 66 (F): H 9.942 9.942 8.689 1.253 RESID 67 (V): N 130.593 130.593 122.305 8.288 RESID 67 (V): HA 3.930 3.930 4.717 -0.787 RESID 67 (V): CA 60.704 60.704 59.420 1.284 RESID 67 (V): CB 31.645 31.645 34.994 -3.349 RESID 67 (V): H 9.013 9.013 7.531 1.482 RESID 68 (S): N 121.628 121.628 113.035 8.593 RESID 68 (S): HA 4.388 4.388 4.300 0.088 RESID 68 (S): CA 58.545 58.545 58.809 -0.264 RESID 68 (S): CB 65.099 65.099 64.446 0.653 RESID 68 (S): H 8.722 8.722 8.578 0.144 RESID 69 (S): N 123.847 123.847 116.865 6.982 RESID 69 (S): HA 5.054 5.054 4.221 0.833 RESID 69 (S): CA 58.019 58.019 60.034 -2.015 RESID 69 (S): CB 62.658 62.658 62.763 -0.105 RESID 69 (S): H 8.317 8.317 8.715 -0.398 RESID 70 (D): N 121.367 121.367 123.576 -2.209 RESID 70 (D): HA 4.862 4.862 5.072 -0.210 RESID 70 (D): CA 57.500 57.500 53.346 4.154 RESID 70 (D): CB 43.024 43.024 40.912 2.112 RESID 70 (D): H 9.394 9.394 8.889 0.505 RESID 71 (R): N 119.732 119.732 116.763 2.969 RESID 71 (R): HA 4.189 4.189 2.255 1.934 RESID 71 (R): CA 57.946 57.946 55.947 1.999 RESID 71 (R): CB 30.408 30.408 27.966 2.442 RESID 71 (R): H 9.984 9.984 7.756 2.228 RESID 72 (S): N 109.111 109.111 114.087 -4.976 RESID 72 (S): HA 4.341 4.341 4.180 0.161 RESID 72 (S): CA 57.149 57.149 58.214 -1.065 RESID 72 (S): CB 65.998 65.998 62.416 3.582 RESID 72 (S): H 7.284 7.284 7.364 -0.080 RESID 73 (E): N 124.185 124.185 126.400 -2.215 RESID 73 (E): HA 2.976 2.976 3.418 -0.442 RESID 73 (E): CA 59.207 59.207 58.801 0.406 RESID 73 (E): CB 30.047 30.047 29.091 0.956 RESID 73 (E): H 8.626 8.626 8.495 0.131 RESID 74 (D): N 117.913 117.913 119.572 -1.659 RESID 74 (D): HA 4.458 4.458 4.158 0.300 RESID 74 (D): CA 57.830 57.830 57.589 0.241 RESID 74 (D): CB 40.244 40.244 39.896 0.348 RESID 74 (D): H 8.207 8.207 8.151 0.056 RESID 75 (D): N 120.112 120.112 118.381 1.731 RESID 75 (D): HA 4.262 4.262 4.396 -0.134 RESID 75 (D): CA 57.515 57.515 56.578 0.937 RESID 75 (D): CB 41.136 41.136 39.236 1.901 RESID 75 (D): H 7.859 7.859 8.170 -0.311 RESID 76 (M): N 121.229 121.229 120.218 1.011 RESID 76 (M): HA 4.355 4.355 3.921 0.434 RESID 76 (M): CA 59.524 59.524 58.825 0.699 RESID 76 (M): CB 31.829 31.829 32.429 -0.601 RESID 76 (M): H 7.635 7.635 7.363 0.272 RESID 77 (F): N 116.424 116.424 116.787 -0.363 RESID 77 (F): HA 4.254 4.254 4.236 0.018 RESID 77 (F): CA 63.403 63.403 58.659 4.744 RESID 77 (F): CB 38.677 38.677 37.178 1.499 RESID 77 (F): H 7.809 7.809 6.999 0.810 RESID 78 (Q): N 121.132 121.132 119.505 1.627 RESID 78 (Q): HA 4.001 4.001 4.109 -0.108 RESID 78 (Q): CA 59.255 59.255 58.947 0.308 RESID 78 (Q): CB 27.991 27.991 28.308 -0.317 RESID 78 (Q): H 8.378 8.378 8.375 0.003 RESID 79 (Y): N 120.392 120.392 119.334 1.058 RESID 79 (Y): HA 4.251 4.251 4.316 -0.065 RESID 79 (Y): CA 56.748 56.748 61.679 -4.931 RESID 79 (Y): CB 37.493 37.493 38.117 -0.624 RESID 79 (Y): H 8.211 8.211 7.964 0.247 RESID 80 (M): N 116.007 116.007 118.636 -2.629 RESID 80 (M): HA 3.102 3.102 4.789 -1.687 RESID 80 (M): CA 59.245 59.245 57.285 1.960 RESID 80 (M): CB 34.241 34.241 32.824 1.417 RESID 80 (M): H 7.858 7.858 7.706 0.152 RESID 81 (M): N 115.868 115.868 115.892 -0.024 RESID 81 (M): HA 4.026 4.026 4.327 -0.301 RESID 81 (M): CA 57.124 57.124 56.252 0.872 RESID 81 (M): CB 31.568 31.568 31.857 -0.289 RESID 81 (M): H 8.344 8.344 7.919 0.425 RESID 82 (E): N 119.568 119.568 119.033 0.535 RESID 82 (E): HA 4.081 4.081 4.119 -0.038 RESID 82 (E): CA 59.506 59.506 58.716 0.790 RESID 82 (E): CB 31.068 31.068 30.410 0.658 RESID 82 (E): H 8.174 8.174 8.360 -0.186 RESID 83 (S): N 106.148 106.148 109.188 -3.040 RESID 83 (S): HA 4.723 4.723 4.655 0.068 RESID 83 (S): CA 58.177 58.177 58.873 -0.696 RESID 83 (S): CB 66.549 66.549 64.432 2.117 RESID 83 (S): H 7.883 7.883 7.588 0.295 RESID 84 (H): N 119.993 119.993 122.071 -2.078 RESID 84 (H): HA 3.766 3.766 4.192 -0.426 RESID 84 (H): CA 57.834 57.834 55.409 2.425 RESID 84 (H): CB 30.971 30.971 30.917 0.054 RESID 84 (H): H 7.732 7.732 7.826 -0.094 RESID 85 (G): CA 44.663 44.663 44.773 -0.110 RESID 86 (D): N 121.042 121.042 122.943 -1.901 RESID 86 (D): HA 4.701 4.701 4.788 -0.087 RESID 86 (D): CA 53.352 53.352 52.608 0.744 RESID 86 (D): CB 38.923 38.923 40.520 -1.597 RESID 86 (D): H 8.616 8.616 7.557 1.059 RESID 87 (W): N 118.463 118.463 119.920 -1.457 RESID 87 (W): HA 5.075 5.075 4.952 0.123 RESID 87 (W): CA 54.955 54.955 58.052 -3.097 RESID 87 (W): CB 27.092 27.092 30.544 -3.452 RESID 87 (W): H 7.293 7.293 7.671 -0.378 RESID 88 (L): N 117.483 117.483 118.602 -1.119 RESID 88 (L): HA 5.205 5.205 4.720 0.485 RESID 88 (L): CA 53.637 53.637 53.922 -0.285 RESID 88 (L): CB 46.927 46.927 45.910 1.017 RESID 88 (L): H 7.857 7.857 8.556 -0.699 RESID 89 (A): N 119.521 119.521 120.810 -1.289 RESID 89 (A): HA 5.492 5.492 4.925 0.567 RESID 89 (A): CA 51.070 51.070 51.214 -0.144 RESID 89 (A): CB 23.184 23.184 21.812 1.372 RESID 89 (A): H 9.062 9.062 8.143 0.919 RESID 90 (I): N 121.459 121.459 123.337 -1.878 RESID 90 (I): HA 4.367 4.367 4.170 0.197 RESID 90 (I): CA 59.316 59.316 59.480 -0.164 RESID 90 (I): CB 39.208 39.208 37.708 1.500 RESID 90 (I): H 7.955 7.955 8.397 -0.442 RESID 91 (P): HA 4.192 4.192 4.301 -0.109 RESID 91 (P): CA 64.387 64.387 63.087 1.300 RESID 91 (P): CB 31.901 31.901 31.459 0.442 RESID 92 (Y): N 125.534 125.534 122.380 3.154 RESID 92 (Y): HA 3.849 3.849 4.091 -0.242 RESID 92 (Y): CA 60.635 60.635 59.823 0.812 RESID 92 (Y): CB 39.190 39.190 37.409 1.781 RESID 92 (Y): H 8.882 8.882 8.328 0.554 RESID 93 (R): N 122.924 122.924 118.732 4.192 RESID 93 (R): HA 3.427 3.427 4.319 -0.892 RESID 93 (R): CA 57.434 57.434 55.782 1.653 RESID 93 (R): CB 27.798 27.798 30.154 -2.356 RESID 93 (R): H 8.907 8.907 7.551 1.356 RESID 94 (S): N 112.618 112.618 118.365 -5.747 RESID 94 (S): HA 4.427 4.427 4.698 -0.271 RESID 94 (S): CA 57.839 57.839 56.964 0.875 RESID 94 (S): CB 65.984 65.984 61.699 4.285 RESID 94 (S): H 7.564 7.564 8.741 -1.177 RESID 95 (G): CA 48.202 48.202 48.322 -0.120 RESID 96 (P): HA 4.331 4.331 4.148 0.183 RESID 96 (P): CA 65.763 65.763 65.268 0.495 RESID 96 (P): CB 31.787 31.787 31.273 0.514 RESID 97 (A): N 118.058 118.058 119.511 -1.453 RESID 97 (A): HA 3.840 3.840 4.251 -0.411 RESID 97 (A): CA 55.311 55.311 55.069 0.242 RESID 97 (A): CB 17.730 17.730 18.644 -0.914 RESID 97 (A): H 7.086 7.086 8.926 -1.840 RESID 98 (S): N 116.381 116.381 116.053 0.328 RESID 98 (S): HA 4.070 4.070 4.078 -0.008 RESID 98 (S): CA 61.361 61.361 62.135 -0.773 RESID 98 (S): CB 62.183 62.183 62.589 -0.406 RESID 98 (S): H 7.828 7.828 8.477 -0.649 RESID 99 (N): N 121.093 121.093 120.935 0.158 RESID 99 (N): HA 4.197 4.197 4.413 -0.216 RESID 99 (N): CA 55.886 55.886 55.937 -0.051 RESID 99 (N): CB 37.363 37.363 38.522 -1.159 RESID 99 (N): H 8.356 8.356 7.908 0.448 RESID 100 (V): N 119.270 119.270 119.652 -0.382 RESID 100 (V): HA 3.333 3.333 3.708 -0.375 RESID 100 (V): CA 66.160 66.160 66.850 -0.690 RESID 100 (V): CB 31.516 31.516 31.699 -0.183 RESID 100 (V): H 8.296 8.296 7.584 0.712 RESID 101 (T): N 116.662 116.662 116.308 0.354 RESID 101 (T): HA 3.724 3.724 3.614 0.110 RESID 101 (T): CA 67.133 67.133 66.462 0.672 RESID 101 (T): CB 68.846 68.846 67.884 0.962 RESID 101 (T): H 7.319 7.319 7.614 -0.295 RESID 102 (A): N 120.931 120.931 122.287 -1.356 RESID 102 (A): HA 4.024 4.024 4.119 -0.095 RESID 102 (A): CA 54.125 54.125 54.067 0.058 RESID 102 (A): CB 18.201 18.201 18.332 -0.131 RESID 102 (A): H 7.539 7.539 8.386 -0.847 RESID 103 (K): N 119.846 119.846 119.264 0.582 RESID 103 (K): HA 3.687 3.687 4.125 -0.438 RESID 103 (K): CA 58.707 58.707 58.703 0.004 RESID 103 (K): CB 32.022 32.022 32.709 -0.687 RESID 103 (K): H 7.896 7.896 7.971 -0.075 RESID 104 (Y): N 112.332 112.332 116.654 -4.322 RESID 104 (Y): HA 4.578 4.578 4.410 0.168 RESID 104 (Y): CA 57.934 57.934 58.990 -1.056 RESID 104 (Y): CB 38.245 38.245 39.053 -0.808 RESID 104 (Y): H 6.948 6.948 7.843 -0.895 RESID 105 (G): N 108.921 108.921 107.813 1.108 RESID 105 (G): CA 47.053 47.053 45.185 1.868 RESID 105 (G): H 7.505 7.505 7.616 -0.111 RESID 106 (I): N 117.119 117.119 121.499 -4.380 RESID 106 (I): HA 3.729 3.729 4.163 -0.434 RESID 106 (I): CA 59.402 59.402 61.993 -2.591 RESID 106 (I): CB 35.437 35.437 37.416 -1.980 RESID 106 (I): H 7.119 7.119 7.705 -0.586 RESID 107 (T): HA 4.285 4.285 4.400 -0.115 RESID 107 (T): CA 60.991 60.991 62.100 -1.109 RESID 107 (T): CB 69.799 69.799 69.390 0.409 RESID 108 (G): N 110.872 110.872 110.532 0.340 RESID 108 (G): CA 44.987 44.987 44.450 0.537 RESID 108 (G): H 7.633 7.633 8.358 -0.725 RESID 109 (I): N 112.955 112.955 119.880 -6.925 RESID 109 (I): HA 4.391 4.391 4.101 0.290 RESID 109 (I): CA 58.377 58.377 58.437 -0.060 RESID 109 (I): CB 39.976 39.976 36.019 3.957 RESID 109 (I): H 7.735 7.735 7.626 0.109 RESID 110 (P): HA 5.134 5.134 4.717 0.417 RESID 110 (P): CA 61.464 61.464 62.508 -1.044 RESID 110 (P): CB 36.267 36.267 32.530 3.737 RESID 111 (A): N 122.173 122.173 125.281 -3.108 RESID 111 (A): HA 4.641 4.641 4.599 0.042 RESID 111 (A): CA 51.798 51.798 51.608 0.190 RESID 111 (A): CB 22.743 22.743 22.379 0.364 RESID 111 (A): H 8.723 8.723 8.265 0.458 RESID 112 (L): N 126.013 126.013 122.463 3.550 RESID 112 (L): HA 5.749 5.749 4.937 0.812 RESID 112 (L): CA 53.943 53.943 53.931 0.012 RESID 112 (L): CB 44.871 44.871 45.447 -0.576 RESID 112 (L): H 9.376 9.376 8.420 0.956 RESID 113 (V): N 129.217 129.217 125.806 3.411 RESID 113 (V): HA 4.415 4.415 4.227 0.188 RESID 113 (V): CA 61.503 61.503 61.632 -0.129 RESID 113 (V): CB 34.724 34.724 33.501 1.223 RESID 113 (V): H 9.041 9.041 8.724 0.317 RESID 114 (I): N 127.341 127.341 129.586 -2.245 RESID 114 (I): HA 4.587 4.587 4.682 -0.095 RESID 114 (I): CA 57.496 57.496 58.241 -0.745 RESID 114 (I): CB 35.291 35.291 37.177 -1.886 RESID 114 (I): H 8.931 8.931 8.332 0.599 RESID 115 (V): N 123.619 123.619 123.473 0.146 RESID 115 (V): HA 4.977 4.977 4.848 0.129 RESID 115 (V): CA 59.128 59.128 58.835 0.293 RESID 115 (V): CB 36.184 36.184 35.703 0.480 RESID 115 (V): H 9.395 9.395 8.872 0.523 RESID 116 (K): N 120.342 120.342 123.490 -3.148 RESID 116 (K): HA 4.750 4.750 4.260 0.490 RESID 116 (K): CA 56.252 56.252 56.496 -0.244 RESID 116 (K): CB 34.246 34.246 33.040 1.206 RESID 116 (K): H 8.757 8.757 9.066 -0.309 RESID 117 (K): N 120.924 120.924 124.499 -3.575 RESID 117 (K): HA 3.767 3.767 3.997 -0.230 RESID 117 (K): CA 59.716 59.716 59.023 0.693 RESID 117 (K): CB 31.720 31.720 32.176 -0.456 RESID 117 (K): H 7.816 7.816 8.622 -0.806 RESID 118 (D): N 113.398 113.398 116.627 -3.229 RESID 118 (D): HA 4.321 4.321 4.532 -0.211 RESID 118 (D): CA 53.613 53.613 54.987 -1.375 RESID 118 (D): CB 39.919 39.919 41.055 -1.136 RESID 118 (D): H 7.467 7.467 8.210 -0.743 RESID 119 (G): N 109.597 109.597 106.111 3.486 RESID 119 (G): CA 44.876 44.876 44.844 0.032 RESID 119 (G): H 8.727 8.727 8.136 0.591 RESID 120 (T): N 119.672 119.672 115.695 3.977 RESID 120 (T): HA 3.904 3.904 4.392 -0.488 RESID 120 (T): CA 64.691 64.691 61.816 2.874 RESID 120 (T): CB 68.816 68.816 69.524 -0.708 RESID 120 (T): H 8.269 8.269 7.230 1.039 RESID 121 (L): N 129.303 129.303 128.996 0.307 RESID 121 (L): HA 4.136 4.136 4.163 -0.027 RESID 121 (L): CA 56.730 56.730 55.843 0.887 RESID 121 (L): CB 42.736 42.736 42.492 0.244 RESID 121 (L): H 8.775 8.775 8.889 -0.114 RESID 122 (I): N 126.490 126.490 122.774 3.716 RESID 122 (I): HA 4.104 4.104 4.343 -0.239 RESID 122 (I): CA 62.904 62.904 60.767 2.137 RESID 122 (I): CB 38.394 38.394 40.111 -1.717 RESID 122 (I): H 8.996 8.996 8.114 0.882 RESID 123 (S): N 109.492 109.492 116.239 -6.747 RESID 123 (S): HA 4.682 4.682 4.733 -0.051 RESID 123 (S): CA 56.933 56.933 57.337 -0.404 RESID 123 (S): CB 65.242 65.242 65.206 0.036 RESID 123 (S): H 7.883 7.883 7.673 0.210 RESID 124 (M): N 125.779 125.779 125.269 0.510 RESID 124 (M): HA 4.802 4.802 4.350 0.452 RESID 124 (M): CA 54.851 54.851 56.743 -1.892 RESID 124 (M): CB 31.795 31.795 33.109 -1.314 RESID 124 (M): H 9.306 9.306 8.689 0.617 RESID 125 (N): N 120.193 120.193 118.050 2.143 RESID 125 (N): HA 5.281 5.281 4.695 0.586 RESID 125 (N): CA 51.599 51.599 53.937 -2.338 RESID 125 (N): CB 38.458 38.458 37.484 0.974 RESID 125 (N): H 8.668 8.668 8.521 0.147 RESID 126 (G): N 107.012 107.012 107.594 -0.582 RESID 126 (G): CA 48.235 48.235 45.008 3.227 RESID 126 (G): H 7.797 7.797 8.862 -1.065 RESID 127 (R): N 120.831 120.831 121.203 -0.372 RESID 127 (R): HA 3.910 3.910 4.204 -0.294 RESID 127 (R): CA 59.246 59.246 59.327 -0.081 RESID 127 (R): CB 29.783 29.783 28.509 1.274 RESID 127 (R): H 8.532 8.532 7.941 0.591 RESID 128 (G): N 106.888 106.888 107.974 -1.086 RESID 128 (G): CA 46.893 46.893 46.940 -0.047 RESID 128 (G): H 7.772 7.772 8.972 -1.200 RESID 129 (E): N 122.097 122.097 121.321 0.776 RESID 129 (E): HA 4.050 4.050 4.141 -0.091 RESID 129 (E): CA 59.847 59.847 59.444 0.403 RESID 129 (E): CB 29.415 29.415 29.248 0.167 RESID 129 (E): H 8.182 8.182 7.857 0.325 RESID 130 (V): N 119.726 119.726 120.659 -0.933 RESID 130 (V): HA 3.627 3.627 3.350 0.277 RESID 130 (V): CA 66.988 66.988 66.195 0.793 RESID 130 (V): CB 31.900 31.900 30.945 0.955 RESID 130 (V): H 8.694 8.694 8.705 -0.011 RESID 131 (Q): N 118.808 118.808 116.289 2.519 RESID 131 (Q): HA 3.985 3.985 3.970 0.015 RESID 131 (Q): CA 59.851 59.851 58.180 1.671 RESID 131 (Q): CB 28.784 28.784 28.263 0.521 RESID 131 (Q): H 8.431 8.431 8.248 0.183 RESID 132 (S): N 109.979 109.979 114.389 -4.410 RESID 132 (S): HA 4.408 4.408 4.368 0.040 RESID 132 (S): CA 60.679 60.679 60.709 -0.030 RESID 132 (S): CB 64.038 64.038 63.877 0.161 RESID 132 (S): H 7.854 7.854 8.018 -0.164 RESID 133 (L): N 118.698 118.698 119.917 -1.219 RESID 133 (L): HA 4.487 4.487 4.359 0.128 RESID 133 (L): CA 54.887 54.887 55.112 -0.225 RESID 133 (L): CB 44.817 44.817 42.521 2.296 RESID 133 (L): H 8.360 8.360 8.191 0.169 RESID 134 (G): N 112.911 112.911 107.706 5.205 RESID 134 (G): CA 44.954 44.954 45.703 -0.749 RESID 134 (G): H 8.593 8.593 8.092 0.501 RESID 135 (P): HA 4.082 4.082 4.191 -0.109 RESID 135 (P): CA 65.072 65.072 64.008 1.064 RESID 135 (P): CB 31.842 31.842 31.507 0.335 RESID 136 (R): N 117.221 117.221 119.169 -1.948 RESID 136 (R): HA 3.993 3.993 4.266 -0.273 RESID 136 (R): CA 57.940 57.940 57.864 0.076 RESID 136 (R): CB 28.873 28.873 29.631 -0.758 RESID 136 (R): H 7.372 7.372 7.785 -0.413 RESID 137 (A): N 122.743 122.743 123.049 -0.306 RESID 137 (A): HA 3.297 3.297 4.100 -0.803 RESID 137 (A): CA 54.266 54.266 54.017 0.249 RESID 137 (A): CB 17.601 17.601 17.943 -0.342 RESID 137 (A): H 7.977 7.977 7.978 -0.001 RESID 138 (F): N 113.225 113.225 119.816 -6.591 RESID 138 (F): HA 3.412 3.412 3.981 -0.569 RESID 138 (F): CA 60.876 60.876 60.840 0.036 RESID 138 (F): CB 39.989 39.989 38.895 1.094 RESID 138 (F): H 6.594 6.594 7.642 -1.048 RESID 139 (Q): N 114.760 114.760 117.200 -2.440 RESID 139 (Q): HA 3.663 3.663 3.575 0.088 RESID 139 (Q): CA 58.134 58.134 58.465 -0.331 RESID 139 (Q): CB 27.627 27.627 28.131 -0.504 RESID 139 (Q): H 6.994 6.994 7.579 -0.585 RESID 140 (N): N 115.701 115.701 117.790 -2.089 RESID 140 (N): HA 4.297 4.297 4.524 -0.227 RESID 140 (N): CA 55.090 55.090 55.793 -0.703 RESID 140 (N): CB 37.213 37.213 38.796 -1.583 RESID 140 (N): H 6.664 6.664 8.249 -1.585 RESID 141 (W): N 121.066 121.066 118.193 2.873 RESID 141 (W): HA 4.417 4.417 4.590 -0.173 RESID 141 (W): CA 57.380 57.380 59.301 -1.921 RESID 141 (W): CB 28.675 28.675 29.277 -0.602 RESID 141 (W): H 7.326 7.326 8.322 -0.996 RESID 142 (A): N 117.032 117.032 117.081 -0.049 RESID 142 (A): HA 3.925 3.925 4.380 -0.455 RESID 142 (A): CA 52.776 52.776 50.655 2.121 RESID 142 (A): CB 18.420 18.420 19.295 -0.875 RESID 142 (A): H 7.772 7.772 7.270 0.502 N HA C CA CB H RESID 4 (I): -4.880 0.304 ----- -3.493 1.419 -1.196 RESID 5 (Q): -1.365 0.006 ----- -0.093 -0.497 -1.228 RESID 6 (G): 2.939 ----- ----- 1.355 ----- -0.019 RESID 7 (I): -1.790 0.141 ----- 0.517 0.611 -0.330 RESID 8 (K): 1.111 0.161 ----- -0.749 -0.195 -0.230 RESID 9 (L): 1.699 0.341 ----- -1.339 -2.385 -0.132 RESID 10 (V): -8.698 0.672 ----- -0.941 1.502 0.913 RESID 11 (K): -6.164 0.118 ----- -0.053 1.918 -0.814 RESID 12 (K): -5.054 0.523 ----- -0.286 1.009 0.986 RESID 13 (N): -2.939 -0.056 ----- -1.642 -0.216 -0.836 RESID 14 (R): -3.809 -0.009 ----- 1.166 -1.441 0.470 RESID 15 (C): 1.974 -0.327 ----- 3.468 -3.075 -0.063 RESID 16 (E): 1.048 -0.168 ----- -0.275 -0.600 0.120 RESID 17 (V): 1.629 0.065 ----- -0.446 -0.232 0.040 RESID 18 (N): 2.644 -0.105 ----- 0.910 0.480 0.441 RESID 19 (A): 0.707 -0.172 ----- 1.321 0.995 0.380 RESID 20 (N): -2.843 -0.289 ----- -0.092 -1.059 0.381 RESID 21 (E): 0.547 -0.181 ----- 0.347 -0.054 -0.830 RESID 22 (A): -2.441 -0.086 ----- -0.139 0.304 0.256 RESID 23 (L): -5.903 -0.106 ----- -1.126 0.391 -0.129 RESID 24 (K): 2.900 0.015 ----- ----- ----- -0.344 RESID 25 (D): ----- -0.169 ----- -2.156 ----- ----- RESID 27 (D): ----- 0.305 ----- 1.580 2.708 ----- RESID 28 (I): 1.743 0.099 ----- -0.675 -1.017 0.306 RESID 29 (I): 5.302 -0.209 ----- -2.134 -2.390 0.038 RESID 30 (G): -0.145 ----- ----- 0.091 ----- -0.353 RESID 31 (F): -0.844 0.655 ----- -0.156 1.145 0.206 RESID 32 (Y): -0.442 1.181 ----- -3.854 ----- 0.589 RESID 33 (F): 3.136 0.481 ----- 0.305 -1.547 1.529 RESID 34 (S): -5.891 0.492 ----- ----- 2.062 -1.422 RESID 35 (A): -9.102 0.013 ----- 0.531 5.346 -0.984 RESID 36 (H): 6.028 -1.531 ----- 2.416 3.959 1.219 RESID 37 (W): -9.395 0.486 ----- -2.858 0.145 -0.644 RESID 38 (C): 7.746 1.457 ----- -3.105 1.665 -0.183 RESID 42 (R): ----- -0.323 ----- 2.197 -0.983 ----- RESID 43 (G): 17.018 ----- ----- 1.142 ----- -0.860 RESID 44 (F): -0.956 0.004 ----- -0.338 0.260 -0.147 RESID 45 (T): -1.403 -0.626 ----- 0.430 0.718 -0.115 RESID 46 (P): ----- 0.096 ----- 0.560 0.476 ----- RESID 47 (I): 0.026 -0.069 ----- -0.853 -0.318 -1.338 RESID 48 (L): 0.986 -0.349 ----- -0.871 0.312 -0.520 RESID 49 (A): 0.808 0.079 ----- 0.894 -0.553 0.655 RESID 50 (D): 1.012 -0.187 ----- 0.931 -0.580 0.360 RESID 51 (M): 0.066 -0.282 ----- 1.056 -0.879 -0.149 RESID 52 (Y): 1.539 -0.541 ----- 1.998 3.149 -0.211 RESID 53 (S): -4.125 0.499 ----- 0.008 0.223 0.436 RESID 54 (E): -2.872 -0.075 ----- 0.749 0.521 -0.390 RESID 55 (L): -0.984 0.059 ----- -0.136 -1.132 -0.385 RESID 56 (V): 0.503 0.024 ----- -0.848 0.503 0.155 RESID 57 (D): 2.209 0.138 ----- 0.092 -0.569 0.053 RESID 58 (D): 0.808 0.094 ----- 0.389 0.833 -0.218 RESID 59 (S): 0.610 -0.085 ----- -0.367 -0.787 -0.003 RESID 60 (A): -1.046 0.163 ----- -2.320 -0.524 -0.316 RESID 61 (P): ----- 0.439 ----- -0.393 -1.723 ----- RESID 62 (F): 12.111 1.139 ----- -1.248 3.624 0.878 RESID 63 (E): 6.311 1.954 ----- 0.193 1.484 -1.319 RESID 64 (I): 2.796 -0.033 ----- -2.452 -0.837 1.097 RESID 65 (I): -2.663 -0.152 ----- 0.863 1.610 -0.152 RESID 66 (F): 2.468 0.614 ----- -3.522 0.140 1.253 RESID 67 (V): 8.288 -0.787 ----- 1.284 -3.349 1.482 RESID 68 (S): 8.593 0.088 ----- -0.264 0.653 0.144 RESID 69 (S): 6.982 0.833 ----- -2.015 -0.105 -0.398 RESID 70 (D): -2.209 -0.210 ----- 4.154 2.112 0.505 RESID 71 (R): 2.969 1.934 ----- 1.999 2.442 2.228 RESID 72 (S): -4.976 0.161 ----- -1.065 3.582 -0.080 RESID 73 (E): -2.215 -0.442 ----- 0.406 0.956 0.131 RESID 74 (D): -1.659 0.300 ----- 0.241 0.348 0.056 RESID 75 (D): 1.731 -0.134 ----- 0.937 1.901 -0.311 RESID 76 (M): 1.011 0.434 ----- 0.699 -0.601 0.272 RESID 77 (F): -0.363 0.018 ----- 4.744 1.499 0.810 RESID 78 (Q): 1.627 -0.108 ----- 0.308 -0.317 0.003 RESID 79 (Y): 1.058 -0.065 ----- -4.931 -0.624 0.247 RESID 80 (M): -2.629 -1.687 ----- 1.960 1.417 0.152 RESID 81 (M): -0.024 -0.301 ----- 0.872 -0.289 0.425 RESID 82 (E): 0.535 -0.038 ----- 0.790 0.658 -0.186 RESID 83 (S): -3.040 0.068 ----- -0.696 2.117 0.295 RESID 84 (H): -2.078 -0.426 ----- 2.425 0.054 -0.094 RESID 85 (G): ----- ----- ----- -0.110 ----- ----- RESID 86 (D): -1.901 -0.087 ----- 0.744 -1.597 1.059 RESID 87 (W): -1.457 0.123 ----- -3.097 -3.452 -0.378 RESID 88 (L): -1.119 0.485 ----- -0.285 1.017 -0.699 RESID 89 (A): -1.289 0.567 ----- -0.144 1.372 0.919 RESID 90 (I): -1.878 0.197 ----- -0.164 1.500 -0.442 RESID 91 (P): ----- -0.109 ----- 1.300 0.442 ----- RESID 92 (Y): 3.154 -0.242 ----- 0.812 1.781 0.554 RESID 93 (R): 4.192 -0.892 ----- 1.653 -2.356 1.356 RESID 94 (S): -5.747 -0.271 ----- 0.875 4.285 -1.177 RESID 95 (G): ----- ----- ----- -0.120 ----- ----- RESID 96 (P): ----- 0.183 ----- 0.495 0.514 ----- RESID 97 (A): -1.453 -0.411 ----- 0.242 -0.914 -1.840 RESID 98 (S): 0.328 -0.008 ----- -0.773 -0.406 -0.649 RESID 99 (N): 0.158 -0.216 ----- -0.051 -1.159 0.448 RESID 100 (V): -0.382 -0.375 ----- -0.690 -0.183 0.712 RESID 101 (T): 0.354 0.110 ----- 0.672 0.962 -0.295 RESID 102 (A): -1.356 -0.095 ----- 0.058 -0.131 -0.847 RESID 103 (K): 0.582 -0.438 ----- 0.004 -0.687 -0.075 RESID 104 (Y): -4.322 0.168 ----- -1.056 -0.808 -0.895 RESID 105 (G): 1.108 ----- ----- 1.868 ----- -0.111 RESID 106 (I): -4.380 -0.434 ----- -2.591 -1.980 -0.586 RESID 107 (T): ----- -0.115 ----- -1.109 0.409 ----- RESID 108 (G): 0.340 ----- ----- 0.537 ----- -0.725 RESID 109 (I): -6.925 0.290 ----- -0.060 3.957 0.109 RESID 110 (P): ----- 0.417 ----- -1.044 3.737 ----- RESID 111 (A): -3.108 0.042 ----- 0.190 0.364 0.458 RESID 112 (L): 3.550 0.812 ----- 0.012 -0.576 0.956 RESID 113 (V): 3.411 0.188 ----- -0.129 1.223 0.317 RESID 114 (I): -2.245 -0.095 ----- -0.745 -1.886 0.599 RESID 115 (V): 0.146 0.129 ----- 0.293 0.480 0.523 RESID 116 (K): -3.148 0.490 ----- -0.244 1.206 -0.309 RESID 117 (K): -3.575 -0.230 ----- 0.693 -0.456 -0.806 RESID 118 (D): -3.229 -0.211 ----- -1.375 -1.136 -0.743 RESID 119 (G): 3.486 ----- ----- 0.032 ----- 0.591 RESID 120 (T): 3.977 -0.488 ----- 2.874 -0.708 1.039 RESID 121 (L): 0.307 -0.027 ----- 0.887 0.244 -0.114 RESID 122 (I): 3.716 -0.239 ----- 2.137 -1.717 0.882 RESID 123 (S): -6.747 -0.051 ----- -0.404 0.036 0.210 RESID 124 (M): 0.510 0.452 ----- -1.892 -1.314 0.617 RESID 125 (N): 2.143 0.586 ----- -2.338 0.974 0.147 RESID 126 (G): -0.582 ----- ----- 3.227 ----- -1.065 RESID 127 (R): -0.372 -0.294 ----- -0.081 1.274 0.591 RESID 128 (G): -1.086 ----- ----- -0.047 ----- -1.200 RESID 129 (E): 0.776 -0.091 ----- 0.403 0.167 0.325 RESID 130 (V): -0.933 0.277 ----- 0.793 0.955 -0.011 RESID 131 (Q): 2.519 0.015 ----- 1.671 0.521 0.183 RESID 132 (S): -4.410 0.040 ----- -0.030 0.161 -0.164 RESID 133 (L): -1.219 0.128 ----- -0.225 2.296 0.169 RESID 134 (G): 5.205 ----- ----- -0.749 ----- 0.501 RESID 135 (P): ----- -0.109 ----- 1.064 0.335 ----- RESID 136 (R): -1.948 -0.273 ----- 0.076 -0.758 -0.413 RESID 137 (A): -0.306 -0.803 ----- 0.249 -0.342 -0.001 RESID 138 (F): -6.591 -0.569 ----- 0.036 1.094 -1.048 RESID 139 (Q): -2.440 0.088 ----- -0.331 -0.504 -0.585 RESID 140 (N): -2.089 -0.227 ----- -0.703 -1.583 -1.585 RESID 141 (W): 2.873 -0.173 ----- -1.921 -0.602 -0.996 RESID 142 (A): -0.049 -0.455 ----- 2.121 -0.875 0.502 DATA CS_STAT_INFO N RMS: 3.907 ppm Count: 123 Average Difference: 0.123 +/- 3.921 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 147 Average Difference: -0.033 +/- 0.513 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.504 ppm Count: 134 Average Difference: -0.018 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 122 Average Difference: -0.262 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 123 Average Difference: 0.011 +/- 0.712 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.458 0.165 RESID 3 (F): CA 57.933 57.933 57.374 0.559 RESID 3 (F): CB 38.383 38.383 40.480 -2.098 RESID 4 (I): N 112.467 112.467 115.906 -3.439 RESID 4 (I): HA 4.450 4.450 4.048 0.403 RESID 4 (I): CA 59.220 59.220 61.942 -2.722 RESID 4 (I): CB 38.837 38.837 37.677 1.160 RESID 4 (I): H 7.069 7.069 7.541 -0.472 RESID 5 (Q): N 120.035 120.035 120.290 -0.255 RESID 5 (Q): HA 4.022 4.022 4.064 -0.042 RESID 5 (Q): CA 57.379 57.379 57.618 -0.239 RESID 5 (Q): CB 28.378 28.378 27.578 0.801 RESID 5 (Q): H 7.269 7.269 8.175 -0.906 RESID 6 (G): N 111.913 111.913 110.498 1.415 RESID 6 (G): CA 46.222 46.222 44.752 1.470 RESID 6 (G): H 8.616 8.616 8.819 -0.203 RESID 7 (I): N 114.203 114.203 116.465 -2.262 RESID 7 (I): HA 4.692 4.692 4.688 0.004 RESID 7 (I): CA 60.192 60.192 59.068 1.124 RESID 7 (I): CB 39.846 39.846 39.968 -0.122 RESID 7 (I): H 7.209 7.209 7.420 -0.211 RESID 8 (K): N 120.089 120.089 119.689 0.400 RESID 8 (K): HA 4.835 4.835 5.041 -0.206 RESID 8 (K): CA 55.430 55.430 54.781 0.649 RESID 8 (K): CB 33.160 33.160 34.611 -1.451 RESID 8 (K): H 8.000 8.000 8.258 -0.258 RESID 9 (L): N 120.612 120.612 120.893 -0.281 RESID 9 (L): HA 4.935 4.935 4.713 0.222 RESID 9 (L): CA 52.867 52.867 53.298 -0.431 RESID 9 (L): CB 44.827 44.827 44.377 0.450 RESID 9 (L): H 8.624 8.624 8.876 -0.252 RESID 10 (V): N 113.845 113.845 119.594 -5.749 RESID 10 (V): HA 5.527 5.527 4.860 0.667 RESID 10 (V): CA 59.176 59.176 60.589 -1.413 RESID 10 (V): CB 36.182 36.182 34.523 1.659 RESID 10 (V): H 9.139 9.139 8.213 0.926 RESID 11 (K): N 119.776 119.776 126.395 -6.619 RESID 11 (K): HA 4.836 4.836 4.606 0.230 RESID 11 (K): CA 54.883 54.883 55.294 -0.411 RESID 11 (K): CB 34.935 34.935 32.995 1.940 RESID 11 (K): H 7.814 7.814 8.619 -0.805 RESID 12 (K): N 118.274 118.274 121.922 -3.648 RESID 12 (K): HA 4.404 4.404 3.740 0.664 RESID 12 (K): CA 58.682 58.682 59.333 -0.651 RESID 12 (K): CB 32.850 32.850 32.011 0.839 RESID 12 (K): H 9.552 9.552 8.451 1.101 RESID 13 (N): N 114.092 114.092 115.881 -1.789 RESID 13 (N): HA 4.487 4.487 4.630 -0.143 RESID 13 (N): CA 51.666 51.666 52.692 -1.026 RESID 13 (N): CB 37.336 37.336 37.560 -0.224 RESID 13 (N): H 7.205 7.205 7.952 -0.747 RESID 14 (R): N 111.154 111.154 113.852 -2.698 RESID 14 (R): HA 3.413 3.413 3.385 0.028 RESID 14 (R): CA 58.275 58.275 57.398 0.877 RESID 14 (R): CB 26.937 26.937 28.027 -1.090 RESID 14 (R): H 8.282 8.282 7.889 0.393 RESID 15 (C): N 118.810 118.810 117.248 1.562 RESID 15 (C): HA 4.274 4.274 4.477 -0.203 RESID 15 (C): CA 60.224 60.224 57.858 2.366 RESID 15 (C): CB 27.713 27.713 30.454 -2.741 RESID 15 (C): H 7.474 7.474 7.522 -0.048 RESID 16 (E): N 122.509 122.509 121.262 1.247 RESID 16 (E): HA 5.253 5.253 5.437 -0.184 RESID 16 (E): CA 54.994 54.994 55.519 -0.525 RESID 16 (E): CB 32.624 32.624 32.614 0.010 RESID 16 (E): H 8.453 8.453 8.416 0.037 RESID 17 (V): N 117.902 117.902 119.415 -1.513 RESID 17 (V): HA 4.522 4.522 4.497 0.025 RESID 17 (V): CA 59.238 59.238 59.473 -0.235 RESID 17 (V): CB 35.254 35.254 35.419 -0.164 RESID 17 (V): H 9.125 9.125 8.786 0.339 RESID 18 (N): N 123.419 123.419 121.009 2.410 RESID 18 (N): HA 4.719 4.719 4.943 -0.224 RESID 18 (N): CA 53.869 53.869 52.612 1.257 RESID 18 (N): CB 39.195 39.195 39.092 0.103 RESID 18 (N): H 8.961 8.961 8.883 0.078 RESID 19 (A): N 129.850 129.850 130.273 -0.423 RESID 19 (A): HA 3.718 3.718 3.926 -0.208 RESID 19 (A): CA 56.346 56.346 55.071 1.275 RESID 19 (A): CB 19.577 19.577 18.648 0.929 RESID 19 (A): H 9.176 9.176 8.820 0.356 RESID 20 (N): N 113.712 113.712 116.010 -2.298 RESID 20 (N): HA 4.152 4.152 4.642 -0.490 RESID 20 (N): CA 55.907 55.907 56.392 -0.485 RESID 20 (N): CB 37.001 37.001 38.648 -1.647 RESID 20 (N): H 8.731 8.731 8.221 0.510 RESID 21 (E): N 117.952 117.952 117.138 0.814 RESID 21 (E): HA 4.128 4.128 4.465 -0.337 RESID 21 (E): CA 58.099 58.099 58.097 0.002 RESID 21 (E): CB 30.190 30.190 29.743 0.447 RESID 21 (E): H 7.289 7.289 8.137 -0.849 RESID 22 (A): N 120.956 120.956 123.679 -2.723 RESID 22 (A): HA 4.111 4.111 4.202 -0.091 RESID 22 (A): CA 54.368 54.368 54.582 -0.214 RESID 22 (A): CB 19.106 19.106 18.469 0.637 RESID 22 (A): H 8.337 8.337 8.282 0.055 RESID 23 (L): N 112.581 112.581 116.678 -4.097 RESID 23 (L): HA 4.309 4.309 4.338 -0.029 RESID 23 (L): CA 53.335 53.335 55.177 -1.842 RESID 23 (L): CB 41.111 41.111 41.815 -0.704 RESID 23 (L): H 7.716 7.716 7.702 0.014 RESID 24 (K): N 122.640 122.640 118.912 3.728 RESID 24 (K): HA 3.920 3.920 3.899 0.021 RESID 24 (K): H 7.044 7.044 7.822 -0.778 RESID 25 (D): HA 4.160 4.160 4.213 -0.053 RESID 25 (D): CA 52.643 52.643 54.580 -1.937 RESID 27 (D): HA 4.881 4.881 4.572 0.309 RESID 27 (D): CA 55.908 55.908 54.060 1.848 RESID 27 (D): CB 44.256 44.256 41.045 3.211 RESID 28 (I): N 120.259 120.259 118.774 1.485 RESID 28 (I): HA 4.573 4.573 4.489 0.084 RESID 28 (I): CA 59.769 59.769 60.556 -0.787 RESID 28 (I): CB 41.055 41.055 42.403 -1.348 RESID 28 (I): H 7.934 7.934 7.356 0.578 RESID 29 (I): N 127.457 127.457 122.325 5.132 RESID 29 (I): HA 4.659 4.659 4.875 -0.216 RESID 29 (I): CA 57.773 57.773 59.290 -1.517 RESID 29 (I): CB 40.713 40.713 43.292 -2.579 RESID 29 (I): H 9.065 9.065 8.946 0.119 RESID 30 (G): N 111.140 111.140 110.408 0.732 RESID 30 (G): CA 44.064 44.064 43.369 0.695 RESID 30 (G): H 8.562 8.562 8.943 -0.381 RESID 31 (F): N 125.329 125.329 121.858 3.471 RESID 31 (F): HA 5.069 5.069 4.581 0.488 RESID 31 (F): CA 57.068 57.068 56.711 0.357 RESID 31 (F): CB 41.092 41.092 42.345 -1.253 RESID 31 (F): H 9.470 9.470 8.963 0.507 RESID 32 (Y): N 125.400 125.400 125.892 -0.492 RESID 32 (Y): HA 5.613 5.613 4.508 1.105 RESID 32 (Y): CA 52.968 52.968 56.650 -3.682 RESID 32 (Y): H 8.741 8.741 8.270 0.471 RESID 33 (F): N 129.909 129.909 126.894 3.015 RESID 33 (F): HA 5.192 5.192 4.661 0.531 RESID 33 (F): CA 56.531 56.531 55.986 0.545 RESID 33 (F): CB 39.000 39.000 40.694 -1.694 RESID 33 (F): H 9.387 9.387 8.002 1.385 RESID 34 (S): N 113.113 113.113 117.282 -4.169 RESID 34 (S): HA 4.879 4.879 4.251 0.628 RESID 34 (S): CB 65.434 65.434 62.356 3.078 RESID 34 (S): H 7.580 7.580 8.715 -1.135 RESID 35 (A): N 123.128 123.128 125.187 -2.059 RESID 35 (A): HA 4.738 4.738 4.221 0.517 RESID 35 (A): CA 52.077 52.077 53.121 -1.044 RESID 35 (A): CB 23.102 23.102 18.597 4.505 RESID 35 (A): H 7.802 7.802 7.811 -0.009 RESID 36 (H): N 122.771 122.771 120.916 1.855 RESID 36 (H): HA 2.823 2.823 4.314 -1.491 RESID 36 (H): CA 57.855 57.855 57.517 0.338 RESID 36 (H): CB 31.728 31.728 29.695 2.033 RESID 36 (H): H 10.288 10.288 8.205 2.083 RESID 37 (W): N 108.536 108.536 116.180 -7.644 RESID 37 (W): HA 4.223 4.223 4.740 -0.517 RESID 37 (W): CA 54.864 54.864 57.338 -2.474 RESID 37 (W): CB 29.149 29.149 29.473 -0.324 RESID 37 (W): H 6.593 6.593 7.443 -0.850 RESID 38 (C): N 125.838 125.838 122.086 3.752 RESID 38 (C): HA 4.629 4.629 4.202 0.427 RESID 38 (C): CA 56.001 56.001 58.054 -2.053 RESID 38 (C): CB 27.529 27.529 24.913 2.616 RESID 38 (C): H 6.215 6.215 7.186 -0.971 RESID 42 (R): HA 4.105 4.105 4.382 -0.277 RESID 42 (R): CA 59.824 59.824 56.702 3.122 RESID 42 (R): CB 29.910 29.910 30.631 -0.721 RESID 43 (G): N 128.650 128.650 113.698 14.952 RESID 43 (G): CA 45.937 45.937 44.850 1.087 RESID 43 (G): H 7.890 7.890 9.088 -1.198 RESID 44 (F): N 120.767 120.767 121.927 -1.160 RESID 44 (F): HA 4.730 4.730 4.709 0.021 RESID 44 (F): CA 59.866 59.866 58.266 1.600 RESID 44 (F): CB 40.427 40.427 39.716 0.711 RESID 44 (F): H 7.815 7.815 7.916 -0.101 RESID 45 (T): N 115.897 115.897 118.469 -2.572 RESID 45 (T): HA 3.609 3.609 3.974 -0.365 RESID 45 (T): CA 69.120 69.120 67.496 1.624 RESID 45 (T): CB 67.356 67.356 66.337 1.019 RESID 45 (T): H 8.500 8.500 8.492 0.008 RESID 46 (P): HA 4.362 4.362 4.236 0.126 RESID 46 (P): CA 66.061 66.061 65.387 0.674 RESID 46 (P): CB 31.392 31.392 30.830 0.562 RESID 47 (I): N 117.027 117.027 115.683 1.344 RESID 47 (I): HA 3.791 3.791 4.025 -0.234 RESID 47 (I): CA 63.751 63.751 64.308 -0.557 RESID 47 (I): CB 37.475 37.475 38.014 -0.539 RESID 47 (I): H 6.655 6.655 6.994 -0.339 RESID 48 (L): N 122.971 122.971 121.859 1.112 RESID 48 (L): HA 3.786 3.786 4.223 -0.437 RESID 48 (L): CA 56.969 56.969 57.545 -0.576 RESID 48 (L): CB 41.199 41.199 40.893 0.306 RESID 48 (L): H 7.243 7.243 7.441 -0.198 RESID 49 (A): N 121.915 121.915 120.733 1.182 RESID 49 (A): HA 4.202 4.202 4.147 0.055 RESID 49 (A): CA 55.975 55.975 54.778 1.197 RESID 49 (A): CB 17.774 17.774 18.369 -0.595 RESID 49 (A): H 9.042 9.042 8.655 0.387 RESID 50 (D): N 120.079 120.079 119.294 0.785 RESID 50 (D): HA 4.427 4.427 4.659 -0.232 RESID 50 (D): CA 57.459 57.459 56.770 0.689 RESID 50 (D): CB 40.472 40.472 41.414 -0.942 RESID 50 (D): H 8.019 8.019 7.823 0.196 RESID 51 (M): N 120.355 120.355 120.251 0.104 RESID 51 (M): HA 3.972 3.972 4.277 -0.305 RESID 51 (M): CA 59.159 59.159 58.312 0.847 RESID 51 (M): CB 31.618 31.618 31.800 -0.182 RESID 51 (M): H 7.631 7.631 7.800 -0.169 RESID 52 (Y): N 120.407 120.407 119.592 0.815 RESID 52 (Y): HA 4.044 4.044 4.653 -0.609 RESID 52 (Y): CA 62.364 62.364 59.431 2.933 RESID 52 (Y): CB 40.451 40.451 37.447 3.005 RESID 52 (Y): H 9.021 9.021 9.019 0.002 RESID 53 (S): N 112.817 112.817 117.032 -4.215 RESID 53 (S): HA 4.027 4.027 3.404 0.623 RESID 53 (S): CA 61.640 61.640 61.133 0.507 RESID 53 (S): CB 62.744 62.744 62.449 0.295 RESID 53 (S): H 8.386 8.386 8.095 0.291 RESID 54 (E): N 120.417 120.417 122.578 -2.161 RESID 54 (E): HA 4.016 4.016 4.078 -0.062 RESID 54 (E): CA 59.511 59.511 59.074 0.437 RESID 54 (E): CB 29.338 29.338 29.424 -0.086 RESID 54 (E): H 7.375 7.375 7.723 -0.348 RESID 55 (L): N 119.441 119.441 120.718 -1.277 RESID 55 (L): HA 3.927 3.927 3.805 0.122 RESID 55 (L): CA 57.682 57.682 57.763 -0.081 RESID 55 (L): CB 40.928 40.928 42.024 -1.096 RESID 55 (L): H 7.829 7.829 8.264 -0.435 RESID 56 (V): N 120.577 120.577 119.909 0.668 RESID 56 (V): HA 3.772 3.772 3.666 0.106 RESID 56 (V): CA 66.239 66.239 66.755 -0.516 RESID 56 (V): CB 31.202 31.202 30.946 0.256 RESID 56 (V): H 8.645 8.645 8.429 0.216 RESID 57 (D): N 123.460 123.460 119.395 4.065 RESID 57 (D): HA 4.442 4.442 4.261 0.181 RESID 57 (D): CA 57.111 57.111 57.032 0.079 RESID 57 (D): CB 40.082 40.082 40.627 -0.545 RESID 57 (D): H 7.917 7.917 7.768 0.149 RESID 58 (D): N 118.978 118.978 118.241 0.737 RESID 58 (D): HA 4.840 4.840 4.633 0.207 RESID 58 (D): CA 53.803 53.803 53.651 0.152 RESID 58 (D): CB 41.372 41.372 40.857 0.515 RESID 58 (D): H 7.359 7.359 7.585 -0.226 RESID 59 (S): N 111.821 111.821 110.646 1.175 RESID 59 (S): HA 4.004 4.004 4.051 -0.047 RESID 59 (S): CA 58.617 58.617 59.479 -0.862 RESID 59 (S): CB 61.189 61.189 60.343 0.847 RESID 59 (S): H 8.040 8.040 8.506 -0.466 RESID 60 (A): N 123.200 123.200 124.159 -0.959 RESID 60 (A): HA 4.349 4.349 3.987 0.362 RESID 60 (A): CA 50.440 50.440 52.296 -1.856 RESID 60 (A): CB 18.541 18.541 18.432 0.109 RESID 60 (A): H 8.109 8.109 8.468 -0.359 RESID 61 (P): HA 4.978 4.978 4.401 0.577 RESID 61 (P): CA 62.309 62.309 63.748 -1.440 RESID 61 (P): CB 28.792 28.792 29.711 -0.919 RESID 62 (F): N 126.510 126.510 113.481 13.029 RESID 62 (F): HA 6.034 6.034 5.010 1.024 RESID 62 (F): CA 54.489 54.489 56.090 -1.601 RESID 62 (F): CB 44.450 44.450 41.612 2.837 RESID 62 (F): H 8.521 8.521 7.836 0.685 RESID 63 (E): N 126.522 126.522 120.635 5.887 RESID 63 (E): HA 5.024 5.024 3.116 1.908 RESID 63 (E): CA 52.972 52.972 53.055 -0.083 RESID 63 (E): CB 34.988 34.988 33.509 1.479 RESID 63 (E): H 7.775 7.775 8.230 -0.455 RESID 64 (I): N 126.357 126.357 123.055 3.302 RESID 64 (I): HA 4.443 4.443 4.263 0.180 RESID 64 (I): CA 57.264 57.264 60.803 -3.539 RESID 64 (I): CB 38.963 38.963 40.123 -1.160 RESID 64 (I): H 9.279 9.279 8.259 1.020 RESID 65 (I): N 123.874 123.874 126.182 -2.308 RESID 65 (I): HA 4.080 4.080 4.311 -0.231 RESID 65 (I): CA 59.624 59.624 59.750 -0.126 RESID 65 (I): CB 39.313 39.313 38.856 0.457 RESID 65 (I): H 8.447 8.447 8.572 -0.125 RESID 66 (F): N 130.454 130.454 126.999 3.455 RESID 66 (F): HA 5.398 5.398 4.834 0.564 RESID 66 (F): CA 54.513 54.513 58.352 -3.839 RESID 66 (F): CB 40.034 40.034 40.081 -0.047 RESID 66 (F): H 9.942 9.942 8.804 1.138 RESID 67 (V): N 130.593 130.593 122.442 8.151 RESID 67 (V): HA 3.930 3.930 4.638 -0.708 RESID 67 (V): CA 60.704 60.704 60.301 0.403 RESID 67 (V): CB 31.645 31.645 35.343 -3.698 RESID 67 (V): H 9.013 9.013 7.779 1.234 RESID 68 (S): N 121.628 121.628 113.157 8.471 RESID 68 (S): HA 4.388 4.388 4.277 0.111 RESID 68 (S): CA 58.545 58.545 59.009 -0.464 RESID 68 (S): CB 65.099 65.099 63.948 1.151 RESID 68 (S): H 8.722 8.722 8.562 0.160 RESID 69 (S): N 123.847 123.847 117.384 6.463 RESID 69 (S): HA 5.054 5.054 4.247 0.807 RESID 69 (S): CA 58.019 58.019 59.798 -1.779 RESID 69 (S): CB 62.658 62.658 62.374 0.284 RESID 69 (S): H 8.317 8.317 8.576 -0.259 RESID 70 (D): N 121.367 121.367 122.656 -1.289 RESID 70 (D): HA 4.862 4.862 5.154 -0.292 RESID 70 (D): CA 57.500 57.500 54.068 3.432 RESID 70 (D): CB 43.024 43.024 41.414 1.609 RESID 70 (D): H 9.394 9.394 8.946 0.448 RESID 71 (R): N 119.732 119.732 117.094 2.638 RESID 71 (R): HA 4.189 4.189 2.239 1.950 RESID 71 (R): CA 57.946 57.946 57.111 0.834 RESID 71 (R): CB 30.408 30.408 28.528 1.880 RESID 71 (R): H 9.984 9.984 8.035 1.949 RESID 72 (S): N 109.111 109.111 113.777 -4.666 RESID 72 (S): HA 4.341 4.341 4.220 0.121 RESID 72 (S): CA 57.149 57.149 58.161 -1.012 RESID 72 (S): CB 65.998 65.998 62.680 3.318 RESID 72 (S): H 7.284 7.284 7.704 -0.420 RESID 73 (E): N 124.185 124.185 126.962 -2.777 RESID 73 (E): HA 2.976 2.976 3.660 -0.684 RESID 73 (E): CA 59.207 59.207 59.906 -0.699 RESID 73 (E): CB 30.047 30.047 29.257 0.790 RESID 73 (E): H 8.626 8.626 8.852 -0.226 RESID 74 (D): N 117.913 117.913 118.448 -0.535 RESID 74 (D): HA 4.458 4.458 4.416 0.042 RESID 74 (D): CA 57.830 57.830 57.422 0.408 RESID 74 (D): CB 40.244 40.244 40.319 -0.075 RESID 74 (D): H 8.207 8.207 8.295 -0.088 RESID 75 (D): N 120.112 120.112 118.730 1.382 RESID 75 (D): HA 4.262 4.262 4.489 -0.227 RESID 75 (D): CA 57.515 57.515 56.913 0.602 RESID 75 (D): CB 41.136 41.136 40.227 0.909 RESID 75 (D): H 7.859 7.859 8.459 -0.600 RESID 76 (M): N 121.229 121.229 120.329 0.900 RESID 76 (M): HA 4.355 4.355 4.250 0.105 RESID 76 (M): CA 59.524 59.524 59.310 0.214 RESID 76 (M): CB 31.829 31.829 32.675 -0.846 RESID 76 (M): H 7.635 7.635 7.722 -0.087 RESID 77 (F): N 116.424 116.424 116.166 0.258 RESID 77 (F): HA 4.254 4.254 4.263 -0.009 RESID 77 (F): CA 63.403 63.403 58.722 4.681 RESID 77 (F): CB 38.677 38.677 37.410 1.267 RESID 77 (F): H 7.809 7.809 7.116 0.693 RESID 78 (Q): N 121.132 121.132 120.636 0.496 RESID 78 (Q): HA 4.001 4.001 4.093 -0.092 RESID 78 (Q): CA 59.255 59.255 59.066 0.189 RESID 78 (Q): CB 27.991 27.991 28.762 -0.771 RESID 78 (Q): H 8.378 8.378 8.669 -0.291 RESID 79 (Y): N 120.392 120.392 120.438 -0.046 RESID 79 (Y): HA 4.251 4.251 4.455 -0.204 RESID 79 (Y): CA 56.748 56.748 61.322 -4.574 RESID 79 (Y): CB 37.493 37.493 38.610 -1.117 RESID 79 (Y): H 8.211 8.211 7.924 0.287 RESID 80 (M): N 116.007 116.007 117.880 -1.873 RESID 80 (M): HA 3.102 3.102 4.381 -1.279 RESID 80 (M): CA 59.245 59.245 57.740 1.505 RESID 80 (M): CB 34.241 34.241 32.557 1.683 RESID 80 (M): H 7.858 7.858 7.638 0.220 RESID 81 (M): N 115.868 115.868 117.727 -1.859 RESID 81 (M): HA 4.026 4.026 4.346 -0.320 RESID 81 (M): CA 57.124 57.124 56.660 0.464 RESID 81 (M): CB 31.568 31.568 32.276 -0.708 RESID 81 (M): H 8.344 8.344 7.712 0.632 RESID 82 (E): N 119.568 119.568 118.564 1.004 RESID 82 (E): HA 4.081 4.081 4.007 0.074 RESID 82 (E): CA 59.506 59.506 58.522 0.984 RESID 82 (E): CB 31.068 31.068 29.567 1.501 RESID 82 (E): H 8.174 8.174 8.177 -0.003 RESID 83 (S): N 106.148 106.148 109.618 -3.470 RESID 83 (S): HA 4.723 4.723 4.337 0.386 RESID 83 (S): CA 58.177 58.177 59.035 -0.858 RESID 83 (S): CB 66.549 66.549 63.220 3.329 RESID 83 (S): H 7.883 7.883 7.413 0.470 RESID 84 (H): N 119.993 119.993 121.442 -1.449 RESID 84 (H): HA 3.766 3.766 4.055 -0.289 RESID 84 (H): CA 57.834 57.834 55.262 2.572 RESID 84 (H): CB 30.971 30.971 30.647 0.324 RESID 84 (H): H 7.732 7.732 7.192 0.540 RESID 85 (G): CA 44.663 44.663 44.782 -0.119 RESID 86 (D): N 121.042 121.042 123.158 -2.116 RESID 86 (D): HA 4.701 4.701 4.746 -0.045 RESID 86 (D): CA 53.352 53.352 52.794 0.558 RESID 86 (D): CB 38.923 38.923 39.697 -0.774 RESID 86 (D): H 8.616 8.616 7.612 1.004 RESID 87 (W): N 118.463 118.463 118.571 -0.108 RESID 87 (W): HA 5.075 5.075 4.955 0.119 RESID 87 (W): CA 54.955 54.955 57.750 -2.795 RESID 87 (W): CB 27.092 27.092 30.463 -3.371 RESID 87 (W): H 7.293 7.293 8.155 -0.862 RESID 88 (L): N 117.483 117.483 117.488 -0.005 RESID 88 (L): HA 5.205 5.205 4.704 0.501 RESID 88 (L): CA 53.637 53.637 53.836 -0.199 RESID 88 (L): CB 46.927 46.927 46.206 0.721 RESID 88 (L): H 7.857 7.857 8.109 -0.252 RESID 89 (A): N 119.521 119.521 120.733 -1.212 RESID 89 (A): HA 5.492 5.492 4.964 0.528 RESID 89 (A): CA 51.070 51.070 51.231 -0.161 RESID 89 (A): CB 23.184 23.184 22.082 1.102 RESID 89 (A): H 9.062 9.062 8.096 0.966 RESID 90 (I): N 121.459 121.459 123.909 -2.450 RESID 90 (I): HA 4.367 4.367 4.245 0.122 RESID 90 (I): CA 59.316 59.316 59.514 -0.198 RESID 90 (I): CB 39.208 39.208 37.542 1.666 RESID 90 (I): H 7.955 7.955 8.496 -0.541 RESID 91 (P): HA 4.192 4.192 4.402 -0.210 RESID 91 (P): CA 64.387 64.387 63.042 1.345 RESID 91 (P): CB 31.901 31.901 31.657 0.244 RESID 92 (Y): N 125.534 125.534 118.968 6.566 RESID 92 (Y): HA 3.849 3.849 4.105 -0.256 RESID 92 (Y): CA 60.635 60.635 59.859 0.776 RESID 92 (Y): CB 39.190 39.190 37.482 1.708 RESID 92 (Y): H 8.882 8.882 8.313 0.569 RESID 93 (R): N 122.924 122.924 117.494 5.430 RESID 93 (R): HA 3.427 3.427 4.281 -0.854 RESID 93 (R): CA 57.434 57.434 56.320 1.114 RESID 93 (R): CB 27.798 27.798 29.801 -2.003 RESID 93 (R): H 8.907 8.907 7.386 1.521 RESID 94 (S): N 112.618 112.618 116.907 -4.289 RESID 94 (S): HA 4.427 4.427 4.647 -0.220 RESID 94 (S): CA 57.839 57.839 56.109 1.730 RESID 94 (S): CB 65.984 65.984 62.262 3.722 RESID 94 (S): H 7.564 7.564 8.539 -0.975 RESID 95 (G): CA 48.202 48.202 48.503 -0.301 RESID 96 (P): HA 4.331 4.331 4.022 0.309 RESID 96 (P): CA 65.763 65.763 65.179 0.584 RESID 96 (P): CB 31.787 31.787 31.210 0.577 RESID 97 (A): N 118.058 118.058 119.308 -1.250 RESID 97 (A): HA 3.840 3.840 4.282 -0.442 RESID 97 (A): CA 55.311 55.311 54.928 0.383 RESID 97 (A): CB 17.730 17.730 18.832 -1.103 RESID 97 (A): H 7.086 7.086 8.851 -1.765 RESID 98 (S): N 116.381 116.381 116.094 0.287 RESID 98 (S): HA 4.070 4.070 4.124 -0.054 RESID 98 (S): CA 61.361 61.361 62.166 -0.805 RESID 98 (S): CB 62.183 62.183 62.688 -0.505 RESID 98 (S): H 7.828 7.828 8.302 -0.474 RESID 99 (N): N 121.093 121.093 120.458 0.635 RESID 99 (N): HA 4.197 4.197 4.343 -0.146 RESID 99 (N): CA 55.886 55.886 55.731 0.155 RESID 99 (N): CB 37.363 37.363 38.250 -0.887 RESID 99 (N): H 8.356 8.356 7.980 0.376 RESID 100 (V): N 119.270 119.270 119.681 -0.411 RESID 100 (V): HA 3.333 3.333 3.521 -0.188 RESID 100 (V): CA 66.160 66.160 66.958 -0.798 RESID 100 (V): CB 31.516 31.516 31.126 0.390 RESID 100 (V): H 8.296 8.296 7.450 0.846 RESID 101 (T): N 116.662 116.662 116.421 0.241 RESID 101 (T): HA 3.724 3.724 3.733 -0.009 RESID 101 (T): CA 67.133 67.133 66.781 0.352 RESID 101 (T): CB 68.846 68.846 68.257 0.589 RESID 101 (T): H 7.319 7.319 7.864 -0.545 RESID 102 (A): N 120.931 120.931 122.236 -1.305 RESID 102 (A): HA 4.024 4.024 4.123 -0.099 RESID 102 (A): CA 54.125 54.125 54.306 -0.181 RESID 102 (A): CB 18.201 18.201 18.323 -0.121 RESID 102 (A): H 7.539 7.539 8.327 -0.788 RESID 103 (K): N 119.846 119.846 118.819 1.027 RESID 103 (K): HA 3.687 3.687 4.044 -0.357 RESID 103 (K): CA 58.707 58.707 58.330 0.377 RESID 103 (K): CB 32.022 32.022 32.550 -0.528 RESID 103 (K): H 7.896 7.896 7.785 0.111 RESID 104 (Y): N 112.332 112.332 117.577 -5.245 RESID 104 (Y): HA 4.578 4.578 4.343 0.235 RESID 104 (Y): CA 57.934 57.934 59.795 -1.861 RESID 104 (Y): CB 38.245 38.245 39.162 -0.917 RESID 104 (Y): H 6.948 6.948 7.751 -0.803 RESID 105 (G): N 108.921 108.921 107.607 1.314 RESID 105 (G): CA 47.053 47.053 45.390 1.663 RESID 105 (G): H 7.505 7.505 7.467 0.038 RESID 106 (I): N 117.119 117.119 121.321 -4.202 RESID 106 (I): HA 3.729 3.729 3.906 -0.177 RESID 106 (I): CA 59.402 59.402 62.743 -3.341 RESID 106 (I): CB 35.437 35.437 37.355 -1.918 RESID 106 (I): H 7.119 7.119 7.985 -0.866 RESID 107 (T): HA 4.285 4.285 4.147 0.138 RESID 107 (T): CA 60.991 60.991 62.477 -1.486 RESID 107 (T): CB 69.799 69.799 68.194 1.605 RESID 108 (G): N 110.872 110.872 109.108 1.764 RESID 108 (G): CA 44.987 44.987 44.426 0.561 RESID 108 (G): H 7.633 7.633 7.904 -0.271 RESID 109 (I): N 112.955 112.955 119.279 -6.324 RESID 109 (I): HA 4.391 4.391 4.201 0.190 RESID 109 (I): CA 58.377 58.377 57.482 0.895 RESID 109 (I): CB 39.976 39.976 36.060 3.916 RESID 109 (I): H 7.735 7.735 7.541 0.194 RESID 110 (P): HA 5.134 5.134 4.848 0.286 RESID 110 (P): CA 61.464 61.464 62.532 -1.068 RESID 110 (P): CB 36.267 36.267 32.668 3.599 RESID 111 (A): N 122.173 122.173 124.129 -1.956 RESID 111 (A): HA 4.641 4.641 4.650 -0.009 RESID 111 (A): CA 51.798 51.798 52.391 -0.593 RESID 111 (A): CB 22.743 22.743 21.791 0.952 RESID 111 (A): H 8.723 8.723 8.292 0.431 RESID 112 (L): N 126.013 126.013 121.560 4.453 RESID 112 (L): HA 5.749 5.749 5.476 0.273 RESID 112 (L): CA 53.943 53.943 53.397 0.546 RESID 112 (L): CB 44.871 44.871 45.758 -0.887 RESID 112 (L): H 9.376 9.376 8.522 0.854 RESID 113 (V): N 129.217 129.217 125.213 4.004 RESID 113 (V): HA 4.415 4.415 4.661 -0.246 RESID 113 (V): CA 61.503 61.503 60.662 0.841 RESID 113 (V): CB 34.724 34.724 34.281 0.443 RESID 113 (V): H 9.041 9.041 8.826 0.215 RESID 114 (I): N 127.341 127.341 128.378 -1.037 RESID 114 (I): HA 4.587 4.587 4.506 0.081 RESID 114 (I): CA 57.496 57.496 58.374 -0.878 RESID 114 (I): CB 35.291 35.291 37.461 -2.170 RESID 114 (I): H 8.931 8.931 8.401 0.530 RESID 115 (V): N 123.619 123.619 121.612 2.007 RESID 115 (V): HA 4.977 4.977 4.964 0.013 RESID 115 (V): CA 59.128 59.128 59.162 -0.034 RESID 115 (V): CB 36.184 36.184 36.127 0.057 RESID 115 (V): H 9.395 9.395 8.696 0.699 RESID 116 (K): N 120.342 120.342 122.559 -2.217 RESID 116 (K): HA 4.750 4.750 4.378 0.372 RESID 116 (K): CA 56.252 56.252 56.756 -0.504 RESID 116 (K): CB 34.246 34.246 33.306 0.940 RESID 116 (K): H 8.757 8.757 9.190 -0.433 RESID 117 (K): N 120.924 120.924 125.958 -5.034 RESID 117 (K): HA 3.767 3.767 4.056 -0.289 RESID 117 (K): CA 59.716 59.716 59.039 0.676 RESID 117 (K): CB 31.720 31.720 32.199 -0.479 RESID 117 (K): H 7.816 7.816 8.650 -0.834 RESID 118 (D): N 113.398 113.398 116.779 -3.381 RESID 118 (D): HA 4.321 4.321 4.455 -0.134 RESID 118 (D): CA 53.613 53.613 54.510 -0.897 RESID 118 (D): CB 39.919 39.919 41.395 -1.476 RESID 118 (D): H 7.467 7.467 8.321 -0.854 RESID 119 (G): N 109.597 109.597 108.044 1.553 RESID 119 (G): CA 44.876 44.876 44.868 0.008 RESID 119 (G): H 8.727 8.727 8.382 0.345 RESID 120 (T): N 119.672 119.672 114.908 4.764 RESID 120 (T): HA 3.904 3.904 4.457 -0.553 RESID 120 (T): CA 64.691 64.691 61.528 3.163 RESID 120 (T): CB 68.816 68.816 69.961 -1.145 RESID 120 (T): H 8.269 8.269 7.136 1.133 RESID 121 (L): N 129.303 129.303 124.864 4.439 RESID 121 (L): HA 4.136 4.136 4.346 -0.210 RESID 121 (L): CA 56.730 56.730 55.178 1.552 RESID 121 (L): CB 42.736 42.736 42.577 0.159 RESID 121 (L): H 8.775 8.775 8.674 0.101 RESID 122 (I): N 126.490 126.490 122.428 4.062 RESID 122 (I): HA 4.104 4.104 4.425 -0.321 RESID 122 (I): CA 62.904 62.904 61.648 1.256 RESID 122 (I): CB 38.394 38.394 40.673 -2.280 RESID 122 (I): H 8.996 8.996 8.117 0.879 RESID 123 (S): N 109.492 109.492 115.530 -6.038 RESID 123 (S): HA 4.682 4.682 4.777 -0.095 RESID 123 (S): CA 56.933 56.933 57.850 -0.917 RESID 123 (S): CB 65.242 65.242 65.155 0.087 RESID 123 (S): H 7.883 7.883 7.630 0.253 RESID 124 (M): N 125.779 125.779 124.546 1.233 RESID 124 (M): HA 4.802 4.802 4.252 0.550 RESID 124 (M): CA 54.851 54.851 57.646 -2.795 RESID 124 (M): CB 31.795 31.795 33.121 -1.327 RESID 124 (M): H 9.306 9.306 8.719 0.587 RESID 125 (N): N 120.193 120.193 117.240 2.953 RESID 125 (N): HA 5.281 5.281 4.786 0.495 RESID 125 (N): CA 51.599 51.599 51.670 -0.071 RESID 125 (N): CB 38.458 38.458 37.325 1.133 RESID 125 (N): H 8.668 8.668 8.558 0.110 RESID 126 (G): N 107.012 107.012 109.594 -2.582 RESID 126 (G): CA 48.235 48.235 47.359 0.876 RESID 126 (G): H 7.797 7.797 8.118 -0.321 RESID 127 (R): N 120.831 120.831 122.798 -1.967 RESID 127 (R): HA 3.910 3.910 4.598 -0.688 RESID 127 (R): CA 59.246 59.246 56.573 2.673 RESID 127 (R): CB 29.783 29.783 29.559 0.224 RESID 127 (R): H 8.532 8.532 8.112 0.420 RESID 128 (G): N 106.888 106.888 109.931 -3.043 RESID 128 (G): CA 46.893 46.893 46.452 0.441 RESID 128 (G): H 7.772 7.772 9.091 -1.319 RESID 129 (E): N 122.097 122.097 121.904 0.193 RESID 129 (E): HA 4.050 4.050 4.176 -0.126 RESID 129 (E): CA 59.847 59.847 58.903 0.944 RESID 129 (E): CB 29.415 29.415 29.525 -0.110 RESID 129 (E): H 8.182 8.182 8.038 0.144 RESID 130 (V): N 119.726 119.726 120.667 -0.941 RESID 130 (V): HA 3.627 3.627 3.782 -0.155 RESID 130 (V): CA 66.988 66.988 66.378 0.610 RESID 130 (V): CB 31.900 31.900 32.134 -0.234 RESID 130 (V): H 8.694 8.694 8.026 0.668 RESID 131 (Q): N 118.808 118.808 119.025 -0.217 RESID 131 (Q): HA 3.985 3.985 4.175 -0.190 RESID 131 (Q): CA 59.851 59.851 58.685 1.166 RESID 131 (Q): CB 28.784 28.784 28.684 0.100 RESID 131 (Q): H 8.431 8.431 7.718 0.713 RESID 132 (S): N 109.979 109.979 114.882 -4.903 RESID 132 (S): HA 4.408 4.408 4.336 0.072 RESID 132 (S): CA 60.679 60.679 61.516 -0.837 RESID 132 (S): CB 64.038 64.038 63.781 0.257 RESID 132 (S): H 7.854 7.854 8.004 -0.150 RESID 133 (L): N 118.698 118.698 119.033 -0.335 RESID 133 (L): HA 4.487 4.487 4.629 -0.142 RESID 133 (L): CA 54.887 54.887 54.406 0.481 RESID 133 (L): CB 44.817 44.817 42.893 1.924 RESID 133 (L): H 8.360 8.360 8.029 0.331 RESID 134 (G): N 112.911 112.911 108.560 4.351 RESID 134 (G): CA 44.954 44.954 46.166 -1.212 RESID 134 (G): H 8.593 8.593 8.354 0.239 RESID 135 (P): HA 4.082 4.082 4.094 -0.012 RESID 135 (P): CA 65.072 65.072 65.401 -0.329 RESID 135 (P): CB 31.842 31.842 31.506 0.336 RESID 136 (R): N 117.221 117.221 116.433 0.788 RESID 136 (R): HA 3.993 3.993 4.238 -0.245 RESID 136 (R): CA 57.940 57.940 57.889 0.051 RESID 136 (R): CB 28.873 28.873 29.293 -0.420 RESID 136 (R): H 7.372 7.372 7.851 -0.479 RESID 137 (A): N 122.743 122.743 123.340 -0.597 RESID 137 (A): HA 3.297 3.297 4.173 -0.876 RESID 137 (A): CA 54.266 54.266 53.508 0.758 RESID 137 (A): CB 17.601 17.601 18.113 -0.512 RESID 137 (A): H 7.977 7.977 8.481 -0.504 RESID 138 (F): N 113.225 113.225 120.463 -7.238 RESID 138 (F): HA 3.412 3.412 3.880 -0.468 RESID 138 (F): CA 60.876 60.876 60.355 0.521 RESID 138 (F): CB 39.989 39.989 38.736 1.253 RESID 138 (F): H 6.594 6.594 7.825 -1.231 RESID 139 (Q): N 114.760 114.760 118.273 -3.513 RESID 139 (Q): HA 3.663 3.663 3.472 0.191 RESID 139 (Q): CA 58.134 58.134 58.332 -0.198 RESID 139 (Q): CB 27.627 27.627 28.356 -0.729 RESID 139 (Q): H 6.994 6.994 7.551 -0.557 RESID 140 (N): N 115.701 115.701 118.561 -2.860 RESID 140 (N): HA 4.297 4.297 4.530 -0.233 RESID 140 (N): CA 55.090 55.090 56.044 -0.954 RESID 140 (N): CB 37.213 37.213 38.489 -1.276 RESID 140 (N): H 6.664 6.664 8.560 -1.896 RESID 141 (W): N 121.066 121.066 119.747 1.319 RESID 141 (W): HA 4.417 4.417 4.490 -0.073 RESID 141 (W): CA 57.380 57.380 59.242 -1.862 RESID 141 (W): CB 28.675 28.675 29.022 -0.347 RESID 141 (W): H 7.326 7.326 7.920 -0.594 RESID 142 (A): N 117.032 117.032 116.370 0.662 RESID 142 (A): HA 3.925 3.925 4.505 -0.580 RESID 142 (A): CA 52.776 52.776 50.725 2.051 RESID 142 (A): CB 18.420 18.420 19.788 -1.368 RESID 142 (A): H 7.772 7.772 7.443 0.329 N HA C CA CB H RESID 4 (I): -3.439 0.403 ----- -2.722 1.160 -0.472 RESID 5 (Q): -0.255 -0.042 ----- -0.239 0.801 -0.906 RESID 6 (G): 1.415 ----- ----- 1.470 ----- -0.203 RESID 7 (I): -2.262 0.004 ----- 1.124 -0.122 -0.211 RESID 8 (K): 0.400 -0.206 ----- 0.649 -1.451 -0.258 RESID 9 (L): -0.281 0.222 ----- -0.431 0.450 -0.252 RESID 10 (V): -5.749 0.667 ----- -1.413 1.659 0.926 RESID 11 (K): -6.619 0.230 ----- -0.411 1.940 -0.805 RESID 12 (K): -3.648 0.664 ----- -0.651 0.839 1.101 RESID 13 (N): -1.789 -0.143 ----- -1.026 -0.224 -0.747 RESID 14 (R): -2.698 0.028 ----- 0.877 -1.090 0.393 RESID 15 (C): 1.562 -0.203 ----- 2.366 -2.741 -0.048 RESID 16 (E): 1.247 -0.184 ----- -0.525 0.010 0.037 RESID 17 (V): -1.513 0.025 ----- -0.235 -0.164 0.339 RESID 18 (N): 2.410 -0.224 ----- 1.257 0.103 0.078 RESID 19 (A): -0.423 -0.208 ----- 1.275 0.929 0.356 RESID 20 (N): -2.298 -0.490 ----- -0.485 -1.647 0.510 RESID 21 (E): 0.814 -0.337 ----- 0.002 0.447 -0.849 RESID 22 (A): -2.723 -0.091 ----- -0.214 0.637 0.055 RESID 23 (L): -4.097 -0.029 ----- -1.842 -0.704 0.014 RESID 24 (K): 3.728 0.021 ----- ----- ----- -0.778 RESID 25 (D): ----- -0.053 ----- -1.937 ----- ----- RESID 27 (D): ----- 0.309 ----- 1.848 3.211 ----- RESID 28 (I): 1.485 0.084 ----- -0.787 -1.348 0.578 RESID 29 (I): 5.132 -0.216 ----- -1.517 -2.579 0.119 RESID 30 (G): 0.732 ----- ----- 0.695 ----- -0.381 RESID 31 (F): 3.471 0.488 ----- 0.357 -1.253 0.507 RESID 32 (Y): -0.492 1.105 ----- -3.682 ----- 0.471 RESID 33 (F): 3.015 0.531 ----- 0.545 -1.694 1.385 RESID 34 (S): -4.169 0.628 ----- ----- 3.078 -1.135 RESID 35 (A): -2.059 0.517 ----- -1.044 4.505 -0.009 RESID 36 (H): 1.855 -1.491 ----- 0.338 2.033 2.083 RESID 37 (W): -7.644 -0.517 ----- -2.474 -0.324 -0.850 RESID 38 (C): 3.752 0.427 ----- -2.053 2.616 -0.971 RESID 42 (R): ----- -0.277 ----- 3.122 -0.721 ----- RESID 43 (G): 14.952 ----- ----- 1.087 ----- -1.198 RESID 44 (F): -1.160 0.021 ----- 1.600 0.711 -0.101 RESID 45 (T): -2.572 -0.365 ----- 1.624 1.019 0.008 RESID 46 (P): ----- 0.126 ----- 0.674 0.562 ----- RESID 47 (I): 1.344 -0.234 ----- -0.557 -0.539 -0.339 RESID 48 (L): 1.112 -0.437 ----- -0.576 0.306 -0.198 RESID 49 (A): 1.182 0.055 ----- 1.197 -0.595 0.387 RESID 50 (D): 0.785 -0.232 ----- 0.689 -0.942 0.196 RESID 51 (M): 0.104 -0.305 ----- 0.847 -0.182 -0.169 RESID 52 (Y): 0.815 -0.609 ----- 2.933 3.005 0.002 RESID 53 (S): -4.215 0.623 ----- 0.507 0.295 0.291 RESID 54 (E): -2.161 -0.062 ----- 0.437 -0.086 -0.348 RESID 55 (L): -1.277 0.122 ----- -0.081 -1.096 -0.435 RESID 56 (V): 0.668 0.106 ----- -0.516 0.256 0.216 RESID 57 (D): 4.065 0.181 ----- 0.079 -0.545 0.149 RESID 58 (D): 0.737 0.207 ----- 0.152 0.515 -0.226 RESID 59 (S): 1.175 -0.047 ----- -0.862 0.847 -0.466 RESID 60 (A): -0.959 0.362 ----- -1.856 0.109 -0.359 RESID 61 (P): ----- 0.577 ----- -1.440 -0.919 ----- RESID 62 (F): 13.029 1.024 ----- -1.601 2.837 0.685 RESID 63 (E): 5.887 1.908 ----- -0.083 1.479 -0.455 RESID 64 (I): 3.302 0.180 ----- -3.539 -1.160 1.020 RESID 65 (I): -2.308 -0.231 ----- -0.126 0.457 -0.125 RESID 66 (F): 3.455 0.564 ----- -3.839 -0.047 1.138 RESID 67 (V): 8.151 -0.708 ----- 0.403 -3.698 1.234 RESID 68 (S): 8.471 0.111 ----- -0.464 1.151 0.160 RESID 69 (S): 6.463 0.807 ----- -1.779 0.284 -0.259 RESID 70 (D): -1.289 -0.292 ----- 3.432 1.609 0.448 RESID 71 (R): 2.638 1.950 ----- 0.834 1.880 1.949 RESID 72 (S): -4.666 0.121 ----- -1.012 3.318 -0.420 RESID 73 (E): -2.777 -0.684 ----- -0.699 0.790 -0.226 RESID 74 (D): -0.535 0.042 ----- 0.408 -0.075 -0.088 RESID 75 (D): 1.382 -0.227 ----- 0.602 0.909 -0.600 RESID 76 (M): 0.900 0.105 ----- 0.214 -0.846 -0.087 RESID 77 (F): 0.258 -0.009 ----- 4.681 1.267 0.693 RESID 78 (Q): 0.496 -0.092 ----- 0.189 -0.771 -0.291 RESID 79 (Y): -0.046 -0.204 ----- -4.574 -1.117 0.287 RESID 80 (M): -1.873 -1.279 ----- 1.505 1.683 0.220 RESID 81 (M): -1.859 -0.320 ----- 0.464 -0.708 0.632 RESID 82 (E): 1.004 0.074 ----- 0.984 1.501 -0.003 RESID 83 (S): -3.470 0.386 ----- -0.858 3.329 0.470 RESID 84 (H): -1.449 -0.289 ----- 2.572 0.324 0.540 RESID 85 (G): ----- ----- ----- -0.119 ----- ----- RESID 86 (D): -2.116 -0.045 ----- 0.558 -0.774 1.004 RESID 87 (W): -0.108 0.119 ----- -2.795 -3.371 -0.862 RESID 88 (L): -0.005 0.501 ----- -0.199 0.721 -0.252 RESID 89 (A): -1.212 0.528 ----- -0.161 1.102 0.966 RESID 90 (I): -2.450 0.122 ----- -0.198 1.666 -0.541 RESID 91 (P): ----- -0.210 ----- 1.345 0.244 ----- RESID 92 (Y): 6.566 -0.256 ----- 0.776 1.708 0.569 RESID 93 (R): 5.430 -0.854 ----- 1.114 -2.003 1.521 RESID 94 (S): -4.289 -0.220 ----- 1.730 3.722 -0.975 RESID 95 (G): ----- ----- ----- -0.301 ----- ----- RESID 96 (P): ----- 0.309 ----- 0.584 0.577 ----- RESID 97 (A): -1.250 -0.442 ----- 0.383 -1.103 -1.765 RESID 98 (S): 0.287 -0.054 ----- -0.805 -0.505 -0.474 RESID 99 (N): 0.635 -0.146 ----- 0.155 -0.887 0.376 RESID 100 (V): -0.411 -0.188 ----- -0.798 0.390 0.846 RESID 101 (T): 0.241 -0.009 ----- 0.352 0.589 -0.545 RESID 102 (A): -1.305 -0.099 ----- -0.181 -0.121 -0.788 RESID 103 (K): 1.027 -0.357 ----- 0.377 -0.528 0.111 RESID 104 (Y): -5.245 0.235 ----- -1.861 -0.917 -0.803 RESID 105 (G): 1.314 ----- ----- 1.663 ----- 0.038 RESID 106 (I): -4.202 -0.177 ----- -3.341 -1.918 -0.866 RESID 107 (T): ----- 0.138 ----- -1.486 1.605 ----- RESID 108 (G): 1.764 ----- ----- 0.561 ----- -0.271 RESID 109 (I): -6.324 0.190 ----- 0.895 3.916 0.194 RESID 110 (P): ----- 0.286 ----- -1.068 3.599 ----- RESID 111 (A): -1.956 -0.009 ----- -0.593 0.952 0.431 RESID 112 (L): 4.453 0.273 ----- 0.546 -0.887 0.854 RESID 113 (V): 4.004 -0.246 ----- 0.841 0.443 0.215 RESID 114 (I): -1.037 0.081 ----- -0.878 -2.170 0.530 RESID 115 (V): 2.007 0.013 ----- -0.034 0.057 0.699 RESID 116 (K): -2.217 0.372 ----- -0.504 0.940 -0.433 RESID 117 (K): -5.034 -0.289 ----- 0.676 -0.479 -0.834 RESID 118 (D): -3.381 -0.134 ----- -0.897 -1.476 -0.854 RESID 119 (G): 1.553 ----- ----- 0.008 ----- 0.345 RESID 120 (T): 4.764 -0.553 ----- 3.163 -1.145 1.133 RESID 121 (L): 4.439 -0.210 ----- 1.552 0.159 0.101 RESID 122 (I): 4.062 -0.321 ----- 1.256 -2.280 0.879 RESID 123 (S): -6.038 -0.095 ----- -0.917 0.087 0.253 RESID 124 (M): 1.233 0.550 ----- -2.795 -1.327 0.587 RESID 125 (N): 2.953 0.495 ----- -0.071 1.133 0.110 RESID 126 (G): -2.582 ----- ----- 0.876 ----- -0.321 RESID 127 (R): -1.967 -0.688 ----- 2.673 0.224 0.420 RESID 128 (G): -3.043 ----- ----- 0.441 ----- -1.319 RESID 129 (E): 0.193 -0.126 ----- 0.944 -0.110 0.144 RESID 130 (V): -0.941 -0.155 ----- 0.610 -0.234 0.668 RESID 131 (Q): -0.217 -0.190 ----- 1.166 0.100 0.713 RESID 132 (S): -4.903 0.072 ----- -0.837 0.257 -0.150 RESID 133 (L): -0.335 -0.142 ----- 0.481 1.924 0.331 RESID 134 (G): 4.351 ----- ----- -1.212 ----- 0.239 RESID 135 (P): ----- -0.012 ----- -0.329 0.336 ----- RESID 136 (R): 0.788 -0.245 ----- 0.051 -0.420 -0.479 RESID 137 (A): -0.597 -0.876 ----- 0.758 -0.512 -0.504 RESID 138 (F): -7.238 -0.468 ----- 0.521 1.253 -1.231 RESID 139 (Q): -3.513 0.191 ----- -0.198 -0.729 -0.557 RESID 140 (N): -2.860 -0.233 ----- -0.954 -1.276 -1.896 RESID 141 (W): 1.319 -0.073 ----- -1.862 -0.347 -0.594 RESID 142 (A): 0.662 -0.580 ----- 2.051 -1.368 0.329 DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 123 Average Difference: -0.048 +/- 3.637 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 147 Average Difference: -0.006 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.471 ppm Count: 134 Average Difference: -0.001 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 122 Average Difference: -0.198 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 123 Average Difference: -0.014 +/- 0.695 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.637 -0.014 RESID 3 (F): CA 57.933 57.933 57.230 0.703 RESID 3 (F): CB 38.383 38.383 40.479 -2.096 RESID 4 (I): N 112.467 112.467 117.634 -5.167 RESID 4 (I): HA 4.450 4.450 3.970 0.480 RESID 4 (I): CA 59.220 59.220 63.203 -3.982 RESID 4 (I): CB 38.837 38.837 37.585 1.252 RESID 4 (I): H 7.069 7.069 8.462 -1.393 RESID 5 (Q): N 120.035 120.035 121.033 -0.998 RESID 5 (Q): HA 4.022 4.022 4.043 -0.021 RESID 5 (Q): CA 57.379 57.379 57.374 0.005 RESID 5 (Q): CB 28.378 28.378 28.764 -0.386 RESID 5 (Q): H 7.269 7.269 8.446 -1.177 RESID 6 (G): N 111.913 111.913 109.731 2.182 RESID 6 (G): CA 46.222 46.222 44.765 1.457 RESID 6 (G): H 8.616 8.616 8.661 -0.045 RESID 7 (I): N 114.203 114.203 116.504 -2.301 RESID 7 (I): HA 4.692 4.692 4.538 0.154 RESID 7 (I): CA 60.192 60.192 59.147 1.045 RESID 7 (I): CB 39.846 39.846 39.718 0.128 RESID 7 (I): H 7.209 7.209 7.258 -0.049 RESID 8 (K): N 120.089 120.089 120.300 -0.211 RESID 8 (K): HA 4.835 4.835 4.905 -0.070 RESID 8 (K): CA 55.430 55.430 54.394 1.036 RESID 8 (K): CB 33.160 33.160 33.356 -0.196 RESID 8 (K): H 8.000 8.000 8.283 -0.283 RESID 9 (L): N 120.612 120.612 124.232 -3.620 RESID 9 (L): HA 4.935 4.935 4.596 0.339 RESID 9 (L): CA 52.867 52.867 53.711 -0.844 RESID 9 (L): CB 44.827 44.827 45.717 -0.890 RESID 9 (L): H 8.624 8.624 8.884 -0.260 RESID 10 (V): N 113.845 113.845 120.214 -6.369 RESID 10 (V): HA 5.527 5.527 4.718 0.809 RESID 10 (V): CA 59.176 59.176 60.792 -1.616 RESID 10 (V): CB 36.182 36.182 34.254 1.928 RESID 10 (V): H 9.139 9.139 8.256 0.883 RESID 11 (K): N 119.776 119.776 126.767 -6.991 RESID 11 (K): HA 4.836 4.836 4.452 0.384 RESID 11 (K): CA 54.883 54.883 55.581 -0.698 RESID 11 (K): CB 34.935 34.935 32.924 2.011 RESID 11 (K): H 7.814 7.814 8.565 -0.751 RESID 12 (K): N 118.274 118.274 122.037 -3.763 RESID 12 (K): HA 4.404 4.404 3.577 0.827 RESID 12 (K): CA 58.682 58.682 58.811 -0.129 RESID 12 (K): CB 32.850 32.850 31.838 1.012 RESID 12 (K): H 9.552 9.552 8.690 0.862 RESID 13 (N): N 114.092 114.092 115.906 -1.814 RESID 13 (N): HA 4.487 4.487 4.516 -0.029 RESID 13 (N): CA 51.666 51.666 53.203 -1.538 RESID 13 (N): CB 37.336 37.336 37.835 -0.499 RESID 13 (N): H 7.205 7.205 7.863 -0.658 RESID 14 (R): N 111.154 111.154 115.428 -4.274 RESID 14 (R): HA 3.413 3.413 3.479 -0.066 RESID 14 (R): CA 58.275 58.275 57.042 1.232 RESID 14 (R): CB 26.937 26.937 28.227 -1.290 RESID 14 (R): H 8.282 8.282 7.561 0.721 RESID 15 (C): N 118.810 118.810 117.433 1.377 RESID 15 (C): HA 4.274 4.274 4.656 -0.382 RESID 15 (C): CA 60.224 60.224 56.577 3.647 RESID 15 (C): CB 27.713 27.713 30.226 -2.513 RESID 15 (C): H 7.474 7.474 7.570 -0.096 RESID 16 (E): N 122.509 122.509 121.897 0.612 RESID 16 (E): HA 5.253 5.253 5.410 -0.157 RESID 16 (E): CA 54.994 54.994 54.596 0.398 RESID 16 (E): CB 32.624 32.624 33.071 -0.447 RESID 16 (E): H 8.453 8.453 8.133 0.320 RESID 17 (V): N 117.902 117.902 116.932 0.970 RESID 17 (V): HA 4.522 4.522 4.436 0.086 RESID 17 (V): CA 59.238 59.238 59.834 -0.596 RESID 17 (V): CB 35.254 35.254 35.400 -0.146 RESID 17 (V): H 9.125 9.125 8.841 0.284 RESID 18 (N): N 123.419 123.419 120.493 2.926 RESID 18 (N): HA 4.719 4.719 5.066 -0.347 RESID 18 (N): CA 53.869 53.869 51.771 2.098 RESID 18 (N): CB 39.195 39.195 38.260 0.936 RESID 18 (N): H 8.961 8.961 8.717 0.244 RESID 19 (A): N 129.850 129.850 129.137 0.713 RESID 19 (A): HA 3.718 3.718 3.855 -0.137 RESID 19 (A): CA 56.346 56.346 54.993 1.353 RESID 19 (A): CB 19.577 19.577 18.718 0.859 RESID 19 (A): H 9.176 9.176 8.614 0.562 RESID 20 (N): N 113.712 113.712 116.186 -2.474 RESID 20 (N): HA 4.152 4.152 4.368 -0.216 RESID 20 (N): CA 55.907 55.907 56.750 -0.843 RESID 20 (N): CB 37.001 37.001 38.520 -1.519 RESID 20 (N): H 8.731 8.731 8.286 0.445 RESID 21 (E): N 117.952 117.952 116.635 1.317 RESID 21 (E): HA 4.128 4.128 4.355 -0.227 RESID 21 (E): CA 58.099 58.099 57.785 0.314 RESID 21 (E): CB 30.190 30.190 30.188 0.002 RESID 21 (E): H 7.289 7.289 7.884 -0.595 RESID 22 (A): N 120.956 120.956 123.731 -2.775 RESID 22 (A): HA 4.111 4.111 4.183 -0.072 RESID 22 (A): CA 54.368 54.368 54.661 -0.293 RESID 22 (A): CB 19.106 19.106 18.517 0.589 RESID 22 (A): H 8.337 8.337 8.363 -0.026 RESID 23 (L): N 112.581 112.581 116.981 -4.400 RESID 23 (L): HA 4.309 4.309 4.215 0.094 RESID 23 (L): CA 53.335 53.335 55.484 -2.149 RESID 23 (L): CB 41.111 41.111 41.824 -0.713 RESID 23 (L): H 7.716 7.716 7.749 -0.033 RESID 24 (K): N 122.640 122.640 118.581 4.059 RESID 24 (K): HA 3.920 3.920 3.802 0.118 RESID 24 (K): H 7.044 7.044 8.149 -1.105 RESID 25 (D): HA 4.160 4.160 4.123 0.037 RESID 25 (D): CA 52.643 52.643 54.512 -1.869 RESID 27 (D): HA 4.881 4.881 4.620 0.261 RESID 27 (D): CA 55.908 55.908 53.593 2.315 RESID 27 (D): CB 44.256 44.256 39.648 4.609 RESID 28 (I): N 120.259 120.259 118.966 1.293 RESID 28 (I): HA 4.573 4.573 4.566 0.007 RESID 28 (I): CA 59.769 59.769 60.617 -0.848 RESID 28 (I): CB 41.055 41.055 42.709 -1.654 RESID 28 (I): H 7.934 7.934 7.459 0.475 RESID 29 (I): N 127.457 127.457 122.149 5.308 RESID 29 (I): HA 4.659 4.659 4.896 -0.237 RESID 29 (I): CA 57.773 57.773 60.096 -2.323 RESID 29 (I): CB 40.713 40.713 43.280 -2.567 RESID 29 (I): H 9.065 9.065 9.359 -0.294 RESID 30 (G): N 111.140 111.140 110.779 0.361 RESID 30 (G): CA 44.064 44.064 44.099 -0.035 RESID 30 (G): H 8.562 8.562 8.788 -0.226 RESID 31 (F): N 125.329 125.329 125.537 -0.208 RESID 31 (F): HA 5.069 5.069 4.471 0.598 RESID 31 (F): CA 57.068 57.068 56.502 0.566 RESID 31 (F): CB 41.092 41.092 40.352 0.740 RESID 31 (F): H 9.470 9.470 9.124 0.346 RESID 32 (Y): N 125.400 125.400 125.683 -0.283 RESID 32 (Y): HA 5.613 5.613 4.443 1.170 RESID 32 (Y): CA 52.968 52.968 56.532 -3.564 RESID 32 (Y): H 8.741 8.741 8.125 0.616 RESID 33 (F): N 129.909 129.909 126.650 3.259 RESID 33 (F): HA 5.192 5.192 4.483 0.709 RESID 33 (F): CA 56.531 56.531 56.785 -0.254 RESID 33 (F): CB 39.000 39.000 40.115 -1.115 RESID 33 (F): H 9.387 9.387 7.892 1.495 RESID 34 (S): N 113.113 113.113 116.865 -3.752 RESID 34 (S): HA 4.879 4.879 4.385 0.494 RESID 34 (S): CB 65.434 65.434 62.669 2.765 RESID 34 (S): H 7.580 7.580 8.709 -1.129 RESID 35 (A): N 123.128 123.128 125.921 -2.793 RESID 35 (A): HA 4.738 4.738 4.358 0.380 RESID 35 (A): CA 52.077 52.077 53.410 -1.333 RESID 35 (A): CB 23.102 23.102 19.135 3.967 RESID 35 (A): H 7.802 7.802 8.344 -0.542 RESID 36 (H): N 122.771 122.771 120.905 1.866 RESID 36 (H): HA 2.823 2.823 4.699 -1.876 RESID 36 (H): CA 57.855 57.855 56.605 1.250 RESID 36 (H): CB 31.728 31.728 29.373 2.355 RESID 36 (H): H 10.288 10.288 8.740 1.548 RESID 37 (W): N 108.536 108.536 117.715 -9.179 RESID 37 (W): HA 4.223 4.223 4.585 -0.362 RESID 37 (W): CA 54.864 54.864 57.538 -2.674 RESID 37 (W): CB 29.149 29.149 30.181 -1.032 RESID 37 (W): H 6.593 6.593 7.439 -0.846 RESID 38 (C): N 125.838 125.838 120.261 5.577 RESID 38 (C): HA 4.629 4.629 3.366 1.263 RESID 38 (C): CA 56.001 56.001 57.912 -1.911 RESID 38 (C): CB 27.529 27.529 24.525 3.004 RESID 38 (C): H 6.215 6.215 7.277 -1.062 RESID 42 (R): HA 4.105 4.105 4.440 -0.335 RESID 42 (R): CA 59.824 59.824 57.089 2.735 RESID 42 (R): CB 29.910 29.910 30.660 -0.750 RESID 43 (G): N 128.650 128.650 110.684 17.966 RESID 43 (G): CA 45.937 45.937 45.050 0.887 RESID 43 (G): H 7.890 7.890 8.645 -0.755 RESID 44 (F): N 120.767 120.767 122.684 -1.917 RESID 44 (F): HA 4.730 4.730 4.835 -0.105 RESID 44 (F): CA 59.866 59.866 58.368 1.498 RESID 44 (F): CB 40.427 40.427 40.192 0.235 RESID 44 (F): H 7.815 7.815 8.151 -0.336 RESID 45 (T): N 115.897 115.897 117.916 -2.019 RESID 45 (T): HA 3.609 3.609 3.802 -0.193 RESID 45 (T): CA 69.120 69.120 68.355 0.765 RESID 45 (T): CB 67.356 67.356 66.889 0.467 RESID 45 (T): H 8.500 8.500 8.133 0.367 RESID 46 (P): HA 4.362 4.362 4.234 0.128 RESID 46 (P): CA 66.061 66.061 65.541 0.520 RESID 46 (P): CB 31.392 31.392 30.947 0.445 RESID 47 (I): N 117.027 117.027 116.143 0.884 RESID 47 (I): HA 3.791 3.791 4.091 -0.300 RESID 47 (I): CA 63.751 63.751 64.356 -0.605 RESID 47 (I): CB 37.475 37.475 38.273 -0.798 RESID 47 (I): H 6.655 6.655 7.668 -1.013 RESID 48 (L): N 122.971 122.971 122.340 0.631 RESID 48 (L): HA 3.786 3.786 4.238 -0.452 RESID 48 (L): CA 56.969 56.969 57.822 -0.853 RESID 48 (L): CB 41.199 41.199 40.776 0.423 RESID 48 (L): H 7.243 7.243 7.710 -0.467 RESID 49 (A): N 121.915 121.915 121.394 0.521 RESID 49 (A): HA 4.202 4.202 4.048 0.154 RESID 49 (A): CA 55.975 55.975 55.033 0.942 RESID 49 (A): CB 17.774 17.774 18.209 -0.435 RESID 49 (A): H 9.042 9.042 8.528 0.514 RESID 50 (D): N 120.079 120.079 118.874 1.205 RESID 50 (D): HA 4.427 4.427 4.642 -0.215 RESID 50 (D): CA 57.459 57.459 57.213 0.246 RESID 50 (D): CB 40.472 40.472 41.066 -0.594 RESID 50 (D): H 8.019 8.019 7.789 0.230 RESID 51 (M): N 120.355 120.355 120.479 -0.124 RESID 51 (M): HA 3.972 3.972 4.302 -0.330 RESID 51 (M): CA 59.159 59.159 58.121 1.038 RESID 51 (M): CB 31.618 31.618 32.519 -0.901 RESID 51 (M): H 7.631 7.631 7.882 -0.251 RESID 52 (Y): N 120.407 120.407 118.679 1.728 RESID 52 (Y): HA 4.044 4.044 4.567 -0.523 RESID 52 (Y): CA 62.364 62.364 59.940 2.425 RESID 52 (Y): CB 40.451 40.451 37.113 3.338 RESID 52 (Y): H 9.021 9.021 9.175 -0.154 RESID 53 (S): N 112.817 112.817 116.650 -3.833 RESID 53 (S): HA 4.027 4.027 3.538 0.489 RESID 53 (S): CA 61.640 61.640 61.116 0.524 RESID 53 (S): CB 62.744 62.744 62.727 0.017 RESID 53 (S): H 8.386 8.386 8.042 0.344 RESID 54 (E): N 120.417 120.417 121.889 -1.472 RESID 54 (E): HA 4.016 4.016 3.990 0.026 RESID 54 (E): CA 59.511 59.511 59.388 0.123 RESID 54 (E): CB 29.338 29.338 29.470 -0.132 RESID 54 (E): H 7.375 7.375 7.790 -0.415 RESID 55 (L): N 119.441 119.441 120.286 -0.845 RESID 55 (L): HA 3.927 3.927 3.882 0.045 RESID 55 (L): CA 57.682 57.682 57.847 -0.165 RESID 55 (L): CB 40.928 40.928 41.888 -0.960 RESID 55 (L): H 7.829 7.829 8.268 -0.439 RESID 56 (V): N 120.577 120.577 120.181 0.396 RESID 56 (V): HA 3.772 3.772 3.626 0.146 RESID 56 (V): CA 66.239 66.239 67.212 -0.973 RESID 56 (V): CB 31.202 31.202 31.084 0.117 RESID 56 (V): H 8.645 8.645 8.311 0.334 RESID 57 (D): N 123.460 123.460 120.603 2.857 RESID 57 (D): HA 4.442 4.442 4.254 0.188 RESID 57 (D): CA 57.111 57.111 57.092 0.019 RESID 57 (D): CB 40.082 40.082 40.635 -0.553 RESID 57 (D): H 7.917 7.917 7.821 0.096 RESID 58 (D): N 118.978 118.978 117.597 1.381 RESID 58 (D): HA 4.840 4.840 4.713 0.127 RESID 58 (D): CA 53.803 53.803 53.617 0.186 RESID 58 (D): CB 41.372 41.372 40.698 0.674 RESID 58 (D): H 7.359 7.359 7.555 -0.196 RESID 59 (S): N 111.821 111.821 112.073 -0.252 RESID 59 (S): HA 4.004 4.004 4.057 -0.053 RESID 59 (S): CA 58.617 58.617 58.964 -0.347 RESID 59 (S): CB 61.189 61.189 61.785 -0.596 RESID 59 (S): H 8.040 8.040 8.190 -0.150 RESID 60 (A): N 123.200 123.200 125.055 -1.855 RESID 60 (A): HA 4.349 4.349 4.239 0.110 RESID 60 (A): CA 50.440 50.440 52.443 -2.003 RESID 60 (A): CB 18.541 18.541 18.767 -0.226 RESID 60 (A): H 8.109 8.109 8.607 -0.498 RESID 61 (P): HA 4.978 4.978 4.444 0.534 RESID 61 (P): CA 62.309 62.309 63.586 -1.277 RESID 61 (P): CB 28.792 28.792 30.304 -1.512 RESID 62 (F): N 126.510 126.510 112.951 13.559 RESID 62 (F): HA 6.034 6.034 4.869 1.165 RESID 62 (F): CA 54.489 54.489 55.494 -1.005 RESID 62 (F): CB 44.450 44.450 41.005 3.445 RESID 62 (F): H 8.521 8.521 8.115 0.406 RESID 63 (E): N 126.522 126.522 120.429 6.093 RESID 63 (E): HA 5.024 5.024 2.443 2.581 RESID 63 (E): CA 52.972 52.972 52.753 0.219 RESID 63 (E): CB 34.988 34.988 33.216 1.772 RESID 63 (E): H 7.775 7.775 8.295 -0.520 RESID 64 (I): N 126.357 126.357 123.295 3.062 RESID 64 (I): HA 4.443 4.443 4.474 -0.031 RESID 64 (I): CA 57.264 57.264 59.453 -2.189 RESID 64 (I): CB 38.963 38.963 40.009 -1.046 RESID 64 (I): H 9.279 9.279 7.918 1.361 RESID 65 (I): N 123.874 123.874 125.917 -2.043 RESID 65 (I): HA 4.080 4.080 4.244 -0.164 RESID 65 (I): CA 59.624 59.624 58.285 1.339 RESID 65 (I): CB 39.313 39.313 37.398 1.915 RESID 65 (I): H 8.447 8.447 8.591 -0.144 RESID 66 (F): N 130.454 130.454 127.562 2.892 RESID 66 (F): HA 5.398 5.398 4.759 0.639 RESID 66 (F): CA 54.513 54.513 58.524 -4.011 RESID 66 (F): CB 40.034 40.034 39.415 0.619 RESID 66 (F): H 9.942 9.942 8.301 1.641 RESID 67 (V): N 130.593 130.593 122.669 7.924 RESID 67 (V): HA 3.930 3.930 4.582 -0.652 RESID 67 (V): CA 60.704 60.704 60.062 0.642 RESID 67 (V): CB 31.645 31.645 35.495 -3.850 RESID 67 (V): H 9.013 9.013 7.603 1.410 RESID 68 (S): N 121.628 121.628 114.277 7.351 RESID 68 (S): HA 4.388 4.388 4.296 0.092 RESID 68 (S): CA 58.545 58.545 58.977 -0.432 RESID 68 (S): CB 65.099 65.099 63.951 1.148 RESID 68 (S): H 8.722 8.722 8.772 -0.050 RESID 69 (S): N 123.847 123.847 118.218 5.629 RESID 69 (S): HA 5.054 5.054 4.305 0.749 RESID 69 (S): CA 58.019 58.019 59.462 -1.443 RESID 69 (S): CB 62.658 62.658 62.768 -0.110 RESID 69 (S): H 8.317 8.317 8.775 -0.458 RESID 70 (D): N 121.367 121.367 123.086 -1.719 RESID 70 (D): HA 4.862 4.862 5.119 -0.257 RESID 70 (D): CA 57.500 57.500 53.516 3.984 RESID 70 (D): CB 43.024 43.024 40.767 2.257 RESID 70 (D): H 9.394 9.394 8.955 0.439 RESID 71 (R): N 119.732 119.732 117.755 1.977 RESID 71 (R): HA 4.189 4.189 2.429 1.760 RESID 71 (R): CA 57.946 57.946 56.948 0.998 RESID 71 (R): CB 30.408 30.408 28.596 1.812 RESID 71 (R): H 9.984 9.984 8.142 1.842 RESID 72 (S): N 109.111 109.111 113.706 -4.595 RESID 72 (S): HA 4.341 4.341 4.214 0.127 RESID 72 (S): CA 57.149 57.149 57.783 -0.634 RESID 72 (S): CB 65.998 65.998 62.576 3.422 RESID 72 (S): H 7.284 7.284 7.502 -0.218 RESID 73 (E): N 124.185 124.185 126.245 -2.060 RESID 73 (E): HA 2.976 2.976 3.479 -0.503 RESID 73 (E): CA 59.207 59.207 58.726 0.481 RESID 73 (E): CB 30.047 30.047 29.088 0.959 RESID 73 (E): H 8.626 8.626 8.672 -0.046 RESID 74 (D): N 117.913 117.913 119.597 -1.684 RESID 74 (D): HA 4.458 4.458 4.151 0.307 RESID 74 (D): CA 57.830 57.830 56.957 0.873 RESID 74 (D): CB 40.244 40.244 40.180 0.064 RESID 74 (D): H 8.207 8.207 8.229 -0.022 RESID 75 (D): N 120.112 120.112 118.759 1.353 RESID 75 (D): HA 4.262 4.262 4.419 -0.157 RESID 75 (D): CA 57.515 57.515 56.299 1.216 RESID 75 (D): CB 41.136 41.136 40.173 0.963 RESID 75 (D): H 7.859 7.859 8.129 -0.270 RESID 76 (M): N 121.229 121.229 120.269 0.960 RESID 76 (M): HA 4.355 4.355 4.364 -0.009 RESID 76 (M): CA 59.524 59.524 59.201 0.323 RESID 76 (M): CB 31.829 31.829 32.657 -0.828 RESID 76 (M): H 7.635 7.635 7.538 0.097 RESID 77 (F): N 116.424 116.424 116.337 0.087 RESID 77 (F): HA 4.254 4.254 4.258 -0.004 RESID 77 (F): CA 63.403 63.403 58.017 5.386 RESID 77 (F): CB 38.677 38.677 37.159 1.518 RESID 77 (F): H 7.809 7.809 7.152 0.657 RESID 78 (Q): N 121.132 121.132 120.612 0.520 RESID 78 (Q): HA 4.001 4.001 4.090 -0.089 RESID 78 (Q): CA 59.255 59.255 59.125 0.130 RESID 78 (Q): CB 27.991 27.991 28.714 -0.723 RESID 78 (Q): H 8.378 8.378 7.905 0.473 RESID 79 (Y): N 120.392 120.392 119.439 0.953 RESID 79 (Y): HA 4.251 4.251 4.636 -0.385 RESID 79 (Y): CA 56.748 56.748 61.670 -4.922 RESID 79 (Y): CB 37.493 37.493 38.663 -1.170 RESID 79 (Y): H 8.211 8.211 8.103 0.108 RESID 80 (M): N 116.007 116.007 118.471 -2.464 RESID 80 (M): HA 3.102 3.102 4.504 -1.402 RESID 80 (M): CA 59.245 59.245 57.974 1.271 RESID 80 (M): CB 34.241 34.241 32.836 1.405 RESID 80 (M): H 7.858 7.858 7.741 0.117 RESID 81 (M): N 115.868 115.868 116.406 -0.538 RESID 81 (M): HA 4.026 4.026 4.255 -0.229 RESID 81 (M): CA 57.124 57.124 56.976 0.148 RESID 81 (M): CB 31.568 31.568 32.108 -0.541 RESID 81 (M): H 8.344 8.344 7.716 0.628 RESID 82 (E): N 119.568 119.568 118.939 0.629 RESID 82 (E): HA 4.081 4.081 4.089 -0.008 RESID 82 (E): CA 59.506 59.506 58.764 0.742 RESID 82 (E): CB 31.068 31.068 30.272 0.796 RESID 82 (E): H 8.174 8.174 7.934 0.240 RESID 83 (S): N 106.148 106.148 108.987 -2.839 RESID 83 (S): HA 4.723 4.723 4.645 0.078 RESID 83 (S): CA 58.177 58.177 58.918 -0.741 RESID 83 (S): CB 66.549 66.549 64.424 2.125 RESID 83 (S): H 7.883 7.883 7.614 0.269 RESID 84 (H): N 119.993 119.993 122.165 -2.172 RESID 84 (H): HA 3.766 3.766 4.168 -0.402 RESID 84 (H): CA 57.834 57.834 55.693 2.141 RESID 84 (H): CB 30.971 30.971 31.104 -0.133 RESID 84 (H): H 7.732 7.732 7.497 0.235 RESID 85 (G): CA 44.663 44.663 44.852 -0.189 RESID 86 (D): N 121.042 121.042 122.909 -1.867 RESID 86 (D): HA 4.701 4.701 4.764 -0.063 RESID 86 (D): CA 53.352 53.352 52.959 0.393 RESID 86 (D): CB 38.923 38.923 39.610 -0.687 RESID 86 (D): H 8.616 8.616 7.975 0.641 RESID 87 (W): N 118.463 118.463 118.868 -0.405 RESID 87 (W): HA 5.075 5.075 4.668 0.407 RESID 87 (W): CA 54.955 54.955 57.836 -2.881 RESID 87 (W): CB 27.092 27.092 30.302 -3.210 RESID 87 (W): H 7.293 7.293 7.490 -0.197 RESID 88 (L): N 117.483 117.483 117.943 -0.460 RESID 88 (L): HA 5.205 5.205 4.617 0.588 RESID 88 (L): CA 53.637 53.637 53.894 -0.257 RESID 88 (L): CB 46.927 46.927 45.898 1.029 RESID 88 (L): H 7.857 7.857 8.107 -0.250 RESID 89 (A): N 119.521 119.521 120.800 -1.279 RESID 89 (A): HA 5.492 5.492 4.954 0.538 RESID 89 (A): CA 51.070 51.070 51.029 0.041 RESID 89 (A): CB 23.184 23.184 21.604 1.580 RESID 89 (A): H 9.062 9.062 8.012 1.050 RESID 90 (I): N 121.459 121.459 124.195 -2.736 RESID 90 (I): HA 4.367 4.367 4.217 0.150 RESID 90 (I): CA 59.316 59.316 59.573 -0.257 RESID 90 (I): CB 39.208 39.208 37.529 1.679 RESID 90 (I): H 7.955 7.955 8.425 -0.470 RESID 91 (P): HA 4.192 4.192 4.184 0.008 RESID 91 (P): CA 64.387 64.387 63.027 1.360 RESID 91 (P): CB 31.901 31.901 31.606 0.295 RESID 92 (Y): N 125.534 125.534 120.960 4.574 RESID 92 (Y): HA 3.849 3.849 4.118 -0.269 RESID 92 (Y): CA 60.635 60.635 59.890 0.745 RESID 92 (Y): CB 39.190 39.190 37.160 2.030 RESID 92 (Y): H 8.882 8.882 8.104 0.778 RESID 93 (R): N 122.924 122.924 116.798 6.126 RESID 93 (R): HA 3.427 3.427 4.229 -0.802 RESID 93 (R): CA 57.434 57.434 55.901 1.533 RESID 93 (R): CB 27.798 27.798 29.702 -1.904 RESID 93 (R): H 8.907 8.907 7.551 1.356 RESID 94 (S): N 112.618 112.618 117.419 -4.801 RESID 94 (S): HA 4.427 4.427 4.699 -0.272 RESID 94 (S): CA 57.839 57.839 55.833 2.006 RESID 94 (S): CB 65.984 65.984 62.283 3.701 RESID 94 (S): H 7.564 7.564 8.670 -1.106 RESID 95 (G): CA 48.202 48.202 48.424 -0.222 RESID 96 (P): HA 4.331 4.331 4.035 0.296 RESID 96 (P): CA 65.763 65.763 65.274 0.489 RESID 96 (P): CB 31.787 31.787 31.221 0.566 RESID 97 (A): N 118.058 118.058 119.629 -1.571 RESID 97 (A): HA 3.840 3.840 4.294 -0.454 RESID 97 (A): CA 55.311 55.311 55.171 0.140 RESID 97 (A): CB 17.730 17.730 18.616 -0.886 RESID 97 (A): H 7.086 7.086 8.855 -1.769 RESID 98 (S): N 116.381 116.381 116.168 0.213 RESID 98 (S): HA 4.070 4.070 4.157 -0.087 RESID 98 (S): CA 61.361 61.361 62.218 -0.857 RESID 98 (S): CB 62.183 62.183 62.726 -0.543 RESID 98 (S): H 7.828 7.828 8.488 -0.660 RESID 99 (N): N 121.093 121.093 120.552 0.541 RESID 99 (N): HA 4.197 4.197 4.304 -0.107 RESID 99 (N): CA 55.886 55.886 55.901 -0.015 RESID 99 (N): CB 37.363 37.363 38.331 -0.968 RESID 99 (N): H 8.356 8.356 7.866 0.490 RESID 100 (V): N 119.270 119.270 119.529 -0.259 RESID 100 (V): HA 3.333 3.333 3.559 -0.226 RESID 100 (V): CA 66.160 66.160 66.751 -0.591 RESID 100 (V): CB 31.516 31.516 31.595 -0.079 RESID 100 (V): H 8.296 8.296 7.479 0.817 RESID 101 (T): N 116.662 116.662 116.770 -0.108 RESID 101 (T): HA 3.724 3.724 3.782 -0.058 RESID 101 (T): CA 67.133 67.133 66.784 0.349 RESID 101 (T): CB 68.846 68.846 68.015 0.831 RESID 101 (T): H 7.319 7.319 7.851 -0.532 RESID 102 (A): N 120.931 120.931 122.316 -1.385 RESID 102 (A): HA 4.024 4.024 4.169 -0.145 RESID 102 (A): CA 54.125 54.125 54.172 -0.047 RESID 102 (A): CB 18.201 18.201 18.291 -0.090 RESID 102 (A): H 7.539 7.539 8.312 -0.773 RESID 103 (K): N 119.846 119.846 118.799 1.047 RESID 103 (K): HA 3.687 3.687 3.988 -0.301 RESID 103 (K): CA 58.707 58.707 58.311 0.396 RESID 103 (K): CB 32.022 32.022 32.460 -0.438 RESID 103 (K): H 7.896 7.896 7.762 0.134 RESID 104 (Y): N 112.332 112.332 117.089 -4.757 RESID 104 (Y): HA 4.578 4.578 4.377 0.201 RESID 104 (Y): CA 57.934 57.934 59.417 -1.483 RESID 104 (Y): CB 38.245 38.245 39.104 -0.859 RESID 104 (Y): H 6.948 6.948 7.626 -0.678 RESID 105 (G): N 108.921 108.921 107.767 1.154 RESID 105 (G): CA 47.053 47.053 45.469 1.584 RESID 105 (G): H 7.505 7.505 7.418 0.087 RESID 106 (I): N 117.119 117.119 121.125 -4.006 RESID 106 (I): HA 3.729 3.729 3.900 -0.171 RESID 106 (I): CA 59.402 59.402 62.613 -3.211 RESID 106 (I): CB 35.437 35.437 37.291 -1.853 RESID 106 (I): H 7.119 7.119 8.020 -0.901 RESID 107 (T): HA 4.285 4.285 4.152 0.133 RESID 107 (T): CA 60.991 60.991 62.685 -1.694 RESID 107 (T): CB 69.799 69.799 67.998 1.801 RESID 108 (G): N 110.872 110.872 108.723 2.149 RESID 108 (G): CA 44.987 44.987 44.310 0.677 RESID 108 (G): H 7.633 7.633 7.867 -0.234 RESID 109 (I): N 112.955 112.955 119.395 -6.440 RESID 109 (I): HA 4.391 4.391 4.237 0.154 RESID 109 (I): CA 58.377 58.377 57.688 0.688 RESID 109 (I): CB 39.976 39.976 36.155 3.821 RESID 109 (I): H 7.735 7.735 7.572 0.163 RESID 110 (P): HA 5.134 5.134 4.927 0.207 RESID 110 (P): CA 61.464 61.464 62.706 -1.242 RESID 110 (P): CB 36.267 36.267 32.813 3.454 RESID 111 (A): N 122.173 122.173 124.054 -1.881 RESID 111 (A): HA 4.641 4.641 4.682 -0.041 RESID 111 (A): CA 51.798 51.798 52.266 -0.468 RESID 111 (A): CB 22.743 22.743 22.314 0.429 RESID 111 (A): H 8.723 8.723 8.432 0.291 RESID 112 (L): N 126.013 126.013 123.496 2.517 RESID 112 (L): HA 5.749 5.749 5.162 0.587 RESID 112 (L): CA 53.943 53.943 53.758 0.185 RESID 112 (L): CB 44.871 44.871 45.567 -0.696 RESID 112 (L): H 9.376 9.376 8.467 0.909 RESID 113 (V): N 129.217 129.217 125.265 3.952 RESID 113 (V): HA 4.415 4.415 4.534 -0.119 RESID 113 (V): CA 61.503 61.503 61.007 0.496 RESID 113 (V): CB 34.724 34.724 34.252 0.472 RESID 113 (V): H 9.041 9.041 8.951 0.090 RESID 114 (I): N 127.341 127.341 127.815 -0.474 RESID 114 (I): HA 4.587 4.587 4.492 0.095 RESID 114 (I): CA 57.496 57.496 58.549 -1.053 RESID 114 (I): CB 35.291 35.291 37.612 -2.321 RESID 114 (I): H 8.931 8.931 8.177 0.754 RESID 115 (V): N 123.619 123.619 124.251 -0.632 RESID 115 (V): HA 4.977 4.977 4.914 0.063 RESID 115 (V): CA 59.128 59.128 58.750 0.378 RESID 115 (V): CB 36.184 36.184 35.910 0.274 RESID 115 (V): H 9.395 9.395 9.215 0.180 RESID 116 (K): N 120.342 120.342 122.807 -2.465 RESID 116 (K): HA 4.750 4.750 4.439 0.311 RESID 116 (K): CA 56.252 56.252 55.887 0.365 RESID 116 (K): CB 34.246 34.246 33.168 1.078 RESID 116 (K): H 8.757 8.757 9.069 -0.312 RESID 117 (K): N 120.924 120.924 124.778 -3.854 RESID 117 (K): HA 3.767 3.767 3.964 -0.197 RESID 117 (K): CA 59.716 59.716 59.344 0.372 RESID 117 (K): CB 31.720 31.720 32.244 -0.524 RESID 117 (K): H 7.816 7.816 8.933 -1.117 RESID 118 (D): N 113.398 113.398 116.653 -3.255 RESID 118 (D): HA 4.321 4.321 4.455 -0.134 RESID 118 (D): CA 53.613 53.613 54.703 -1.090 RESID 118 (D): CB 39.919 39.919 41.266 -1.347 RESID 118 (D): H 7.467 7.467 8.234 -0.767 RESID 119 (G): N 109.597 109.597 106.236 3.361 RESID 119 (G): CA 44.876 44.876 44.938 -0.062 RESID 119 (G): H 8.727 8.727 8.245 0.482 RESID 120 (T): N 119.672 119.672 116.470 3.202 RESID 120 (T): HA 3.904 3.904 4.402 -0.498 RESID 120 (T): CA 64.691 64.691 61.818 2.873 RESID 120 (T): CB 68.816 68.816 69.404 -0.589 RESID 120 (T): H 8.269 8.269 7.145 1.124 RESID 121 (L): N 129.303 129.303 128.572 0.731 RESID 121 (L): HA 4.136 4.136 4.244 -0.108 RESID 121 (L): CA 56.730 56.730 55.756 0.974 RESID 121 (L): CB 42.736 42.736 42.412 0.324 RESID 121 (L): H 8.775 8.775 8.900 -0.125 RESID 122 (I): N 126.490 126.490 124.663 1.827 RESID 122 (I): HA 4.104 4.104 4.309 -0.205 RESID 122 (I): CA 62.904 62.904 61.329 1.575 RESID 122 (I): CB 38.394 38.394 40.585 -2.191 RESID 122 (I): H 8.996 8.996 8.199 0.797 RESID 123 (S): N 109.492 109.492 114.981 -5.489 RESID 123 (S): HA 4.682 4.682 4.689 -0.007 RESID 123 (S): CA 56.933 56.933 57.659 -0.726 RESID 123 (S): CB 65.242 65.242 65.522 -0.280 RESID 123 (S): H 7.883 7.883 7.630 0.253 RESID 124 (M): N 125.779 125.779 124.096 1.683 RESID 124 (M): HA 4.802 4.802 4.205 0.597 RESID 124 (M): CA 54.851 54.851 57.575 -2.724 RESID 124 (M): CB 31.795 31.795 32.724 -0.929 RESID 124 (M): H 9.306 9.306 8.500 0.806 RESID 125 (N): N 120.193 120.193 116.944 3.249 RESID 125 (N): HA 5.281 5.281 4.683 0.598 RESID 125 (N): CA 51.599 51.599 52.674 -1.075 RESID 125 (N): CB 38.458 38.458 37.176 1.282 RESID 125 (N): H 8.668 8.668 8.484 0.184 RESID 126 (G): N 107.012 107.012 108.906 -1.894 RESID 126 (G): CA 48.235 48.235 45.495 2.740 RESID 126 (G): H 7.797 7.797 9.152 -1.355 RESID 127 (R): N 120.831 120.831 122.840 -2.009 RESID 127 (R): HA 3.910 3.910 4.223 -0.313 RESID 127 (R): CA 59.246 59.246 59.763 -0.517 RESID 127 (R): CB 29.783 29.783 29.507 0.276 RESID 127 (R): H 8.532 8.532 8.032 0.500 RESID 128 (G): N 106.888 106.888 106.396 0.492 RESID 128 (G): CA 46.893 46.893 46.930 -0.037 RESID 128 (G): H 7.772 7.772 8.952 -1.180 RESID 129 (E): N 122.097 122.097 122.203 -0.106 RESID 129 (E): HA 4.050 4.050 3.955 0.095 RESID 129 (E): CA 59.847 59.847 59.152 0.695 RESID 129 (E): CB 29.415 29.415 29.471 -0.056 RESID 129 (E): H 8.182 8.182 7.943 0.239 RESID 130 (V): N 119.726 119.726 120.720 -0.994 RESID 130 (V): HA 3.627 3.627 3.333 0.294 RESID 130 (V): CA 66.988 66.988 66.145 0.843 RESID 130 (V): CB 31.900 31.900 31.680 0.220 RESID 130 (V): H 8.694 8.694 8.697 -0.003 RESID 131 (Q): N 118.808 118.808 118.340 0.468 RESID 131 (Q): HA 3.985 3.985 4.089 -0.104 RESID 131 (Q): CA 59.851 59.851 58.749 1.102 RESID 131 (Q): CB 28.784 28.784 28.796 -0.012 RESID 131 (Q): H 8.431 8.431 8.527 -0.096 RESID 132 (S): N 109.979 109.979 115.002 -5.023 RESID 132 (S): HA 4.408 4.408 4.321 0.087 RESID 132 (S): CA 60.679 60.679 61.307 -0.628 RESID 132 (S): CB 64.038 64.038 63.863 0.175 RESID 132 (S): H 7.854 7.854 8.152 -0.298 RESID 133 (L): N 118.698 118.698 119.951 -1.253 RESID 133 (L): HA 4.487 4.487 4.512 -0.025 RESID 133 (L): CA 54.887 54.887 54.752 0.135 RESID 133 (L): CB 44.817 44.817 42.567 2.250 RESID 133 (L): H 8.360 8.360 7.972 0.388 RESID 134 (G): N 112.911 112.911 108.107 4.804 RESID 134 (G): CA 44.954 44.954 46.036 -1.082 RESID 134 (G): H 8.593 8.593 8.332 0.261 RESID 135 (P): HA 4.082 4.082 4.182 -0.100 RESID 135 (P): CA 65.072 65.072 64.827 0.245 RESID 135 (P): CB 31.842 31.842 31.632 0.210 RESID 136 (R): N 117.221 117.221 117.592 -0.371 RESID 136 (R): HA 3.993 3.993 4.297 -0.304 RESID 136 (R): CA 57.940 57.940 57.956 -0.016 RESID 136 (R): CB 28.873 28.873 29.430 -0.557 RESID 136 (R): H 7.372 7.372 8.019 -0.647 RESID 137 (A): N 122.743 122.743 123.287 -0.544 RESID 137 (A): HA 3.297 3.297 4.098 -0.801 RESID 137 (A): CA 54.266 54.266 53.778 0.488 RESID 137 (A): CB 17.601 17.601 17.979 -0.378 RESID 137 (A): H 7.977 7.977 8.511 -0.534 RESID 138 (F): N 113.225 113.225 119.575 -6.350 RESID 138 (F): HA 3.412 3.412 3.909 -0.497 RESID 138 (F): CA 60.876 60.876 60.742 0.133 RESID 138 (F): CB 39.989 39.989 38.860 1.129 RESID 138 (F): H 6.594 6.594 7.521 -0.927 RESID 139 (Q): N 114.760 114.760 118.463 -3.703 RESID 139 (Q): HA 3.663 3.663 3.670 -0.007 RESID 139 (Q): CA 58.134 58.134 58.380 -0.246 RESID 139 (Q): CB 27.627 27.627 28.395 -0.767 RESID 139 (Q): H 6.994 6.994 7.658 -0.664 RESID 140 (N): N 115.701 115.701 118.039 -2.338 RESID 140 (N): HA 4.297 4.297 4.560 -0.263 RESID 140 (N): CA 55.090 55.090 56.148 -1.058 RESID 140 (N): CB 37.213 37.213 38.714 -1.501 RESID 140 (N): H 6.664 6.664 8.527 -1.863 RESID 141 (W): N 121.066 121.066 118.779 2.287 RESID 141 (W): HA 4.417 4.417 4.503 -0.086 RESID 141 (W): CA 57.380 57.380 58.742 -1.362 RESID 141 (W): CB 28.675 28.675 29.039 -0.364 RESID 141 (W): H 7.326 7.326 7.968 -0.642 RESID 142 (A): N 117.032 117.032 116.775 0.257 RESID 142 (A): HA 3.925 3.925 4.419 -0.494 RESID 142 (A): CA 52.776 52.776 50.647 2.129 RESID 142 (A): CB 18.420 18.420 20.028 -1.608 RESID 142 (A): H 7.772 7.772 7.309 0.463 N HA C CA CB H RESID 4 (I): -5.167 0.480 ----- -3.982 1.252 -1.393 RESID 5 (Q): -0.998 -0.021 ----- 0.005 -0.386 -1.177 RESID 6 (G): 2.182 ----- ----- 1.457 ----- -0.045 RESID 7 (I): -2.301 0.154 ----- 1.045 0.128 -0.049 RESID 8 (K): -0.211 -0.070 ----- 1.036 -0.196 -0.283 RESID 9 (L): -3.620 0.339 ----- -0.844 -0.890 -0.260 RESID 10 (V): -6.369 0.809 ----- -1.616 1.928 0.883 RESID 11 (K): -6.991 0.384 ----- -0.698 2.011 -0.751 RESID 12 (K): -3.763 0.827 ----- -0.129 1.012 0.862 RESID 13 (N): -1.814 -0.029 ----- -1.538 -0.499 -0.658 RESID 14 (R): -4.274 -0.066 ----- 1.232 -1.290 0.721 RESID 15 (C): 1.377 -0.382 ----- 3.647 -2.513 -0.096 RESID 16 (E): 0.612 -0.157 ----- 0.398 -0.447 0.320 RESID 17 (V): 0.970 0.086 ----- -0.596 -0.146 0.284 RESID 18 (N): 2.926 -0.347 ----- 2.098 0.936 0.244 RESID 19 (A): 0.713 -0.137 ----- 1.353 0.859 0.562 RESID 20 (N): -2.474 -0.216 ----- -0.843 -1.519 0.445 RESID 21 (E): 1.317 -0.227 ----- 0.314 0.002 -0.595 RESID 22 (A): -2.775 -0.072 ----- -0.293 0.589 -0.026 RESID 23 (L): -4.400 0.094 ----- -2.149 -0.713 -0.033 RESID 24 (K): 4.059 0.118 ----- ----- ----- -1.105 RESID 25 (D): ----- 0.037 ----- -1.869 ----- ----- RESID 27 (D): ----- 0.261 ----- 2.315 4.609 ----- RESID 28 (I): 1.293 0.007 ----- -0.848 -1.654 0.475 RESID 29 (I): 5.308 -0.237 ----- -2.323 -2.567 -0.294 RESID 30 (G): 0.361 ----- ----- -0.035 ----- -0.226 RESID 31 (F): -0.208 0.598 ----- 0.566 0.740 0.346 RESID 32 (Y): -0.283 1.170 ----- -3.564 ----- 0.616 RESID 33 (F): 3.259 0.709 ----- -0.254 -1.115 1.495 RESID 34 (S): -3.752 0.494 ----- ----- 2.765 -1.129 RESID 35 (A): -2.793 0.380 ----- -1.333 3.967 -0.542 RESID 36 (H): 1.866 -1.876 ----- 1.250 2.355 1.548 RESID 37 (W): -9.179 -0.362 ----- -2.674 -1.032 -0.846 RESID 38 (C): 5.577 1.263 ----- -1.911 3.004 -1.062 RESID 42 (R): ----- -0.335 ----- 2.735 -0.750 ----- RESID 43 (G): 17.966 ----- ----- 0.887 ----- -0.755 RESID 44 (F): -1.917 -0.105 ----- 1.498 0.235 -0.336 RESID 45 (T): -2.019 -0.193 ----- 0.765 0.467 0.367 RESID 46 (P): ----- 0.128 ----- 0.520 0.445 ----- RESID 47 (I): 0.884 -0.300 ----- -0.605 -0.798 -1.013 RESID 48 (L): 0.631 -0.452 ----- -0.853 0.423 -0.467 RESID 49 (A): 0.521 0.154 ----- 0.942 -0.435 0.514 RESID 50 (D): 1.205 -0.215 ----- 0.246 -0.594 0.230 RESID 51 (M): -0.124 -0.330 ----- 1.038 -0.901 -0.251 RESID 52 (Y): 1.728 -0.523 ----- 2.425 3.338 -0.154 RESID 53 (S): -3.833 0.489 ----- 0.524 0.017 0.344 RESID 54 (E): -1.472 0.026 ----- 0.123 -0.132 -0.415 RESID 55 (L): -0.845 0.045 ----- -0.165 -0.960 -0.439 RESID 56 (V): 0.396 0.146 ----- -0.973 0.117 0.334 RESID 57 (D): 2.857 0.188 ----- 0.019 -0.553 0.096 RESID 58 (D): 1.381 0.127 ----- 0.186 0.674 -0.196 RESID 59 (S): -0.252 -0.053 ----- -0.347 -0.596 -0.150 RESID 60 (A): -1.855 0.110 ----- -2.003 -0.226 -0.498 RESID 61 (P): ----- 0.534 ----- -1.277 -1.512 ----- RESID 62 (F): 13.559 1.165 ----- -1.005 3.445 0.406 RESID 63 (E): 6.093 2.581 ----- 0.219 1.772 -0.520 RESID 64 (I): 3.062 -0.031 ----- -2.189 -1.046 1.361 RESID 65 (I): -2.043 -0.164 ----- 1.339 1.915 -0.144 RESID 66 (F): 2.892 0.639 ----- -4.011 0.619 1.641 RESID 67 (V): 7.924 -0.652 ----- 0.642 -3.850 1.410 RESID 68 (S): 7.351 0.092 ----- -0.432 1.148 -0.050 RESID 69 (S): 5.629 0.749 ----- -1.443 -0.110 -0.458 RESID 70 (D): -1.719 -0.257 ----- 3.984 2.257 0.439 RESID 71 (R): 1.977 1.760 ----- 0.998 1.812 1.842 RESID 72 (S): -4.595 0.127 ----- -0.634 3.422 -0.218 RESID 73 (E): -2.060 -0.503 ----- 0.481 0.959 -0.046 RESID 74 (D): -1.684 0.307 ----- 0.873 0.064 -0.022 RESID 75 (D): 1.353 -0.157 ----- 1.216 0.963 -0.270 RESID 76 (M): 0.960 -0.009 ----- 0.323 -0.828 0.097 RESID 77 (F): 0.087 -0.004 ----- 5.386 1.518 0.657 RESID 78 (Q): 0.520 -0.089 ----- 0.130 -0.723 0.473 RESID 79 (Y): 0.953 -0.385 ----- -4.922 -1.170 0.108 RESID 80 (M): -2.464 -1.402 ----- 1.271 1.405 0.117 RESID 81 (M): -0.538 -0.229 ----- 0.148 -0.541 0.628 RESID 82 (E): 0.629 -0.008 ----- 0.742 0.796 0.240 RESID 83 (S): -2.839 0.078 ----- -0.741 2.125 0.269 RESID 84 (H): -2.172 -0.402 ----- 2.141 -0.133 0.235 RESID 85 (G): ----- ----- ----- -0.189 ----- ----- RESID 86 (D): -1.867 -0.063 ----- 0.393 -0.687 0.641 RESID 87 (W): -0.405 0.407 ----- -2.881 -3.210 -0.197 RESID 88 (L): -0.460 0.588 ----- -0.257 1.029 -0.250 RESID 89 (A): -1.279 0.538 ----- 0.041 1.580 1.050 RESID 90 (I): -2.736 0.150 ----- -0.257 1.679 -0.470 RESID 91 (P): ----- 0.008 ----- 1.360 0.295 ----- RESID 92 (Y): 4.574 -0.269 ----- 0.745 2.030 0.778 RESID 93 (R): 6.126 -0.802 ----- 1.533 -1.904 1.356 RESID 94 (S): -4.801 -0.272 ----- 2.006 3.701 -1.106 RESID 95 (G): ----- ----- ----- -0.222 ----- ----- RESID 96 (P): ----- 0.296 ----- 0.489 0.566 ----- RESID 97 (A): -1.571 -0.454 ----- 0.140 -0.886 -1.769 RESID 98 (S): 0.213 -0.087 ----- -0.857 -0.543 -0.660 RESID 99 (N): 0.541 -0.107 ----- -0.015 -0.968 0.490 RESID 100 (V): -0.259 -0.226 ----- -0.591 -0.079 0.817 RESID 101 (T): -0.108 -0.058 ----- 0.349 0.831 -0.532 RESID 102 (A): -1.385 -0.145 ----- -0.047 -0.090 -0.773 RESID 103 (K): 1.047 -0.301 ----- 0.396 -0.438 0.134 RESID 104 (Y): -4.757 0.201 ----- -1.483 -0.859 -0.678 RESID 105 (G): 1.154 ----- ----- 1.584 ----- 0.087 RESID 106 (I): -4.006 -0.171 ----- -3.211 -1.853 -0.901 RESID 107 (T): ----- 0.133 ----- -1.694 1.801 ----- RESID 108 (G): 2.149 ----- ----- 0.677 ----- -0.234 RESID 109 (I): -6.440 0.154 ----- 0.688 3.821 0.163 RESID 110 (P): ----- 0.207 ----- -1.242 3.454 ----- RESID 111 (A): -1.881 -0.041 ----- -0.468 0.429 0.291 RESID 112 (L): 2.517 0.587 ----- 0.185 -0.696 0.909 RESID 113 (V): 3.952 -0.119 ----- 0.496 0.472 0.090 RESID 114 (I): -0.474 0.095 ----- -1.053 -2.321 0.754 RESID 115 (V): -0.632 0.063 ----- 0.378 0.274 0.180 RESID 116 (K): -2.465 0.311 ----- 0.365 1.078 -0.312 RESID 117 (K): -3.854 -0.197 ----- 0.372 -0.524 -1.117 RESID 118 (D): -3.255 -0.134 ----- -1.090 -1.347 -0.767 RESID 119 (G): 3.361 ----- ----- -0.062 ----- 0.482 RESID 120 (T): 3.202 -0.498 ----- 2.873 -0.589 1.124 RESID 121 (L): 0.731 -0.108 ----- 0.974 0.324 -0.125 RESID 122 (I): 1.827 -0.205 ----- 1.575 -2.191 0.797 RESID 123 (S): -5.489 -0.007 ----- -0.726 -0.280 0.253 RESID 124 (M): 1.683 0.597 ----- -2.724 -0.929 0.806 RESID 125 (N): 3.249 0.598 ----- -1.075 1.282 0.184 RESID 126 (G): -1.894 ----- ----- 2.740 ----- -1.355 RESID 127 (R): -2.009 -0.313 ----- -0.517 0.276 0.500 RESID 128 (G): 0.492 ----- ----- -0.037 ----- -1.180 RESID 129 (E): -0.106 0.095 ----- 0.695 -0.056 0.239 RESID 130 (V): -0.994 0.294 ----- 0.843 0.220 -0.003 RESID 131 (Q): 0.468 -0.104 ----- 1.102 -0.012 -0.096 RESID 132 (S): -5.023 0.087 ----- -0.628 0.175 -0.298 RESID 133 (L): -1.253 -0.025 ----- 0.135 2.250 0.388 RESID 134 (G): 4.804 ----- ----- -1.082 ----- 0.261 RESID 135 (P): ----- -0.100 ----- 0.245 0.210 ----- RESID 136 (R): -0.371 -0.304 ----- -0.016 -0.557 -0.647 RESID 137 (A): -0.544 -0.801 ----- 0.488 -0.378 -0.534 RESID 138 (F): -6.350 -0.497 ----- 0.133 1.129 -0.927 RESID 139 (Q): -3.703 -0.007 ----- -0.246 -0.767 -0.664 RESID 140 (N): -2.338 -0.263 ----- -1.058 -1.501 -1.863 RESID 141 (W): 2.287 -0.086 ----- -1.362 -0.364 -0.642 RESID 142 (A): 0.257 -0.494 ----- 2.129 -1.608 0.463 DATA CS_STAT_INFO N RMS: 3.691 ppm Count: 123 Average Difference: 0.077 +/- 3.706 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 147 Average Difference: -0.040 +/- 0.521 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 134 Average Difference: -0.009 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 1.556 ppm Count: 122 Average Difference: -0.217 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 123 Average Difference: 0.010 +/- 0.712 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.245 0.378 RESID 3 (F): CA 57.933 57.933 58.734 -0.801 RESID 3 (F): CB 38.383 38.383 39.700 -1.317 RESID 4 (I): N 112.467 112.467 115.638 -3.171 RESID 4 (I): HA 4.450 4.450 4.222 0.228 RESID 4 (I): CA 59.220 59.220 62.270 -3.050 RESID 4 (I): CB 38.837 38.837 38.175 0.662 RESID 4 (I): H 7.069 7.069 7.961 -0.892 RESID 5 (Q): N 120.035 120.035 121.525 -1.490 RESID 5 (Q): HA 4.022 4.022 4.013 0.008 RESID 5 (Q): CA 57.379 57.379 57.725 -0.346 RESID 5 (Q): CB 28.378 28.378 28.702 -0.324 RESID 5 (Q): H 7.269 7.269 8.419 -1.150 RESID 6 (G): N 111.913 111.913 111.159 0.754 RESID 6 (G): CA 46.222 46.222 44.791 1.431 RESID 6 (G): H 8.616 8.616 8.618 -0.002 RESID 7 (I): N 114.203 114.203 116.757 -2.554 RESID 7 (I): HA 4.692 4.692 4.752 -0.060 RESID 7 (I): CA 60.192 60.192 59.402 0.790 RESID 7 (I): CB 39.846 39.846 39.861 -0.015 RESID 7 (I): H 7.209 7.209 7.673 -0.464 RESID 8 (K): N 120.089 120.089 120.479 -0.390 RESID 8 (K): HA 4.835 4.835 4.972 -0.137 RESID 8 (K): CA 55.430 55.430 54.415 1.015 RESID 8 (K): CB 33.160 33.160 33.674 -0.514 RESID 8 (K): H 8.000 8.000 8.250 -0.250 RESID 9 (L): N 120.612 120.612 123.048 -2.436 RESID 9 (L): HA 4.935 4.935 4.505 0.430 RESID 9 (L): CA 52.867 52.867 53.920 -1.053 RESID 9 (L): CB 44.827 44.827 45.208 -0.381 RESID 9 (L): H 8.624 8.624 8.803 -0.179 RESID 10 (V): N 113.845 113.845 121.261 -7.416 RESID 10 (V): HA 5.527 5.527 4.722 0.805 RESID 10 (V): CA 59.176 59.176 60.305 -1.129 RESID 10 (V): CB 36.182 36.182 33.478 2.704 RESID 10 (V): H 9.139 9.139 8.667 0.472 RESID 11 (K): N 119.776 119.776 127.171 -7.395 RESID 11 (K): HA 4.836 4.836 4.429 0.407 RESID 11 (K): CA 54.883 54.883 55.700 -0.817 RESID 11 (K): CB 34.935 34.935 32.865 2.070 RESID 11 (K): H 7.814 7.814 8.647 -0.833 RESID 12 (K): N 118.274 118.274 121.964 -3.690 RESID 12 (K): HA 4.404 4.404 3.732 0.672 RESID 12 (K): CA 58.682 58.682 59.186 -0.504 RESID 12 (K): CB 32.850 32.850 31.693 1.157 RESID 12 (K): H 9.552 9.552 8.481 1.071 RESID 13 (N): N 114.092 114.092 116.391 -2.299 RESID 13 (N): HA 4.487 4.487 4.394 0.093 RESID 13 (N): CA 51.666 51.666 53.188 -1.522 RESID 13 (N): CB 37.336 37.336 37.675 -0.339 RESID 13 (N): H 7.205 7.205 7.999 -0.794 RESID 14 (R): N 111.154 111.154 114.342 -3.188 RESID 14 (R): HA 3.413 3.413 3.247 0.166 RESID 14 (R): CA 58.275 58.275 57.189 1.086 RESID 14 (R): CB 26.937 26.937 27.660 -0.723 RESID 14 (R): H 8.282 8.282 7.517 0.765 RESID 15 (C): N 118.810 118.810 117.081 1.729 RESID 15 (C): HA 4.274 4.274 4.560 -0.286 RESID 15 (C): CA 60.224 60.224 57.230 2.994 RESID 15 (C): CB 27.713 27.713 30.473 -2.760 RESID 15 (C): H 7.474 7.474 7.597 -0.123 RESID 16 (E): N 122.509 122.509 120.199 2.310 RESID 16 (E): HA 5.253 5.253 5.413 -0.160 RESID 16 (E): CA 54.994 54.994 54.584 0.409 RESID 16 (E): CB 32.624 32.624 32.862 -0.238 RESID 16 (E): H 8.453 8.453 8.223 0.230 RESID 17 (V): N 117.902 117.902 115.062 2.840 RESID 17 (V): HA 4.522 4.522 4.476 0.046 RESID 17 (V): CA 59.238 59.238 59.757 -0.519 RESID 17 (V): CB 35.254 35.254 35.511 -0.257 RESID 17 (V): H 9.125 9.125 8.982 0.143 RESID 18 (N): N 123.419 123.419 119.708 3.711 RESID 18 (N): HA 4.719 4.719 5.007 -0.288 RESID 18 (N): CA 53.869 53.869 52.235 1.634 RESID 18 (N): CB 39.195 39.195 37.717 1.478 RESID 18 (N): H 8.961 8.961 8.657 0.304 RESID 19 (A): N 129.850 129.850 129.120 0.730 RESID 19 (A): HA 3.718 3.718 3.861 -0.143 RESID 19 (A): CA 56.346 56.346 55.205 1.141 RESID 19 (A): CB 19.577 19.577 18.538 1.039 RESID 19 (A): H 9.176 9.176 8.239 0.937 RESID 20 (N): N 113.712 113.712 116.701 -2.989 RESID 20 (N): HA 4.152 4.152 4.442 -0.290 RESID 20 (N): CA 55.907 55.907 56.157 -0.250 RESID 20 (N): CB 37.001 37.001 38.176 -1.175 RESID 20 (N): H 8.731 8.731 8.408 0.323 RESID 21 (E): N 117.952 117.952 117.061 0.891 RESID 21 (E): HA 4.128 4.128 4.410 -0.282 RESID 21 (E): CA 58.099 58.099 57.255 0.844 RESID 21 (E): CB 30.190 30.190 30.135 0.055 RESID 21 (E): H 7.289 7.289 8.024 -0.735 RESID 22 (A): N 120.956 120.956 124.076 -3.120 RESID 22 (A): HA 4.111 4.111 4.159 -0.048 RESID 22 (A): CA 54.368 54.368 54.741 -0.373 RESID 22 (A): CB 19.106 19.106 18.626 0.480 RESID 22 (A): H 8.337 8.337 8.217 0.120 RESID 23 (L): N 112.581 112.581 118.963 -6.382 RESID 23 (L): HA 4.309 4.309 4.521 -0.211 RESID 23 (L): CA 53.335 53.335 54.639 -1.304 RESID 23 (L): CB 41.111 41.111 39.730 1.381 RESID 23 (L): H 7.716 7.716 7.779 -0.063 RESID 24 (K): N 122.640 122.640 120.369 2.271 RESID 24 (K): HA 3.920 3.920 3.686 0.234 RESID 24 (K): H 7.044 7.044 7.616 -0.572 RESID 25 (D): HA 4.160 4.160 4.151 0.009 RESID 25 (D): CA 52.643 52.643 56.806 -4.163 RESID 27 (D): HA 4.881 4.881 4.883 -0.002 RESID 27 (D): CA 55.908 55.908 55.122 0.786 RESID 27 (D): CB 44.256 44.256 43.678 0.578 RESID 28 (I): N 120.259 120.259 118.259 2.000 RESID 28 (I): HA 4.573 4.573 4.429 0.144 RESID 28 (I): CA 59.769 59.769 60.432 -0.663 RESID 28 (I): CB 41.055 41.055 42.850 -1.795 RESID 28 (I): H 7.934 7.934 7.782 0.152 RESID 29 (I): N 127.457 127.457 121.933 5.524 RESID 29 (I): HA 4.659 4.659 4.835 -0.176 RESID 29 (I): CA 57.773 57.773 59.505 -1.732 RESID 29 (I): CB 40.713 40.713 42.859 -2.146 RESID 29 (I): H 9.065 9.065 9.100 -0.035 RESID 30 (G): N 111.140 111.140 111.985 -0.845 RESID 30 (G): CA 44.064 44.064 43.847 0.217 RESID 30 (G): H 8.562 8.562 8.859 -0.297 RESID 31 (F): N 125.329 125.329 126.464 -1.135 RESID 31 (F): HA 5.069 5.069 4.387 0.682 RESID 31 (F): CA 57.068 57.068 57.347 -0.279 RESID 31 (F): CB 41.092 41.092 39.874 1.218 RESID 31 (F): H 9.470 9.470 9.178 0.292 RESID 32 (Y): N 125.400 125.400 126.261 -0.861 RESID 32 (Y): HA 5.613 5.613 4.485 1.128 RESID 32 (Y): CA 52.968 52.968 56.321 -3.353 RESID 32 (Y): H 8.741 8.741 8.282 0.459 RESID 33 (F): N 129.909 129.909 127.167 2.742 RESID 33 (F): HA 5.192 5.192 5.333 -0.141 RESID 33 (F): CA 56.531 56.531 54.786 1.745 RESID 33 (F): CB 39.000 39.000 39.578 -0.578 RESID 33 (F): H 9.387 9.387 7.958 1.429 RESID 34 (S): N 113.113 113.113 118.051 -4.938 RESID 34 (S): HA 4.879 4.879 4.356 0.523 RESID 34 (S): CB 65.434 65.434 63.272 2.162 RESID 34 (S): H 7.580 7.580 7.897 -0.317 RESID 35 (A): N 123.128 123.128 127.917 -4.789 RESID 35 (A): HA 4.738 4.738 4.270 0.468 RESID 35 (A): CA 52.077 52.077 54.377 -2.300 RESID 35 (A): CB 23.102 23.102 19.155 3.947 RESID 35 (A): H 7.802 7.802 8.083 -0.281 RESID 36 (H): N 122.771 122.771 112.282 10.489 RESID 36 (H): HA 2.823 2.823 4.218 -1.395 RESID 36 (H): CA 57.855 57.855 58.500 -0.645 RESID 36 (H): CB 31.728 31.728 28.248 3.480 RESID 36 (H): H 10.288 10.288 8.292 1.996 RESID 37 (W): N 108.536 108.536 117.683 -9.147 RESID 37 (W): HA 4.223 4.223 4.120 0.103 RESID 37 (W): CA 54.864 54.864 58.589 -3.725 RESID 37 (W): CB 29.149 29.149 29.904 -0.755 RESID 37 (W): H 6.593 6.593 7.641 -1.048 RESID 38 (C): N 125.838 125.838 117.978 7.860 RESID 38 (C): HA 4.629 4.629 3.082 1.547 RESID 38 (C): CA 56.001 56.001 57.574 -1.573 RESID 38 (C): CB 27.529 27.529 25.538 1.991 RESID 38 (C): H 6.215 6.215 7.040 -0.825 RESID 42 (R): HA 4.105 4.105 4.322 -0.217 RESID 42 (R): CA 59.824 59.824 57.901 1.923 RESID 42 (R): CB 29.910 29.910 30.857 -0.947 RESID 43 (G): N 128.650 128.650 111.622 17.028 RESID 43 (G): CA 45.937 45.937 44.903 1.034 RESID 43 (G): H 7.890 7.890 8.970 -1.081 RESID 44 (F): N 120.767 120.767 121.630 -0.863 RESID 44 (F): HA 4.730 4.730 4.737 -0.007 RESID 44 (F): CA 59.866 59.866 60.112 -0.246 RESID 44 (F): CB 40.427 40.427 40.545 -0.118 RESID 44 (F): H 7.815 7.815 8.259 -0.444 RESID 45 (T): N 115.897 115.897 117.579 -1.682 RESID 45 (T): HA 3.609 3.609 4.169 -0.560 RESID 45 (T): CA 69.120 69.120 68.127 0.993 RESID 45 (T): CB 67.356 67.356 67.077 0.279 RESID 45 (T): H 8.500 8.500 8.527 -0.027 RESID 46 (P): HA 4.362 4.362 4.254 0.108 RESID 46 (P): CA 66.061 66.061 65.420 0.641 RESID 46 (P): CB 31.392 31.392 31.005 0.387 RESID 47 (I): N 117.027 117.027 116.192 0.835 RESID 47 (I): HA 3.791 3.791 3.897 -0.106 RESID 47 (I): CA 63.751 63.751 64.066 -0.315 RESID 47 (I): CB 37.475 37.475 38.045 -0.570 RESID 47 (I): H 6.655 6.655 7.219 -0.564 RESID 48 (L): N 122.971 122.971 121.531 1.440 RESID 48 (L): HA 3.786 3.786 4.235 -0.449 RESID 48 (L): CA 56.969 56.969 57.713 -0.744 RESID 48 (L): CB 41.199 41.199 41.282 -0.083 RESID 48 (L): H 7.243 7.243 7.790 -0.547 RESID 49 (A): N 121.915 121.915 121.209 0.706 RESID 49 (A): HA 4.202 4.202 4.133 0.069 RESID 49 (A): CA 55.975 55.975 54.874 1.101 RESID 49 (A): CB 17.774 17.774 18.374 -0.600 RESID 49 (A): H 9.042 9.042 8.661 0.381 RESID 50 (D): N 120.079 120.079 119.335 0.744 RESID 50 (D): HA 4.427 4.427 4.605 -0.178 RESID 50 (D): CA 57.459 57.459 56.793 0.666 RESID 50 (D): CB 40.472 40.472 41.133 -0.661 RESID 50 (D): H 8.019 8.019 7.645 0.374 RESID 51 (M): N 120.355 120.355 120.223 0.132 RESID 51 (M): HA 3.972 3.972 4.225 -0.253 RESID 51 (M): CA 59.159 59.159 58.266 0.894 RESID 51 (M): CB 31.618 31.618 31.686 -0.068 RESID 51 (M): H 7.631 7.631 7.759 -0.128 RESID 52 (Y): N 120.407 120.407 119.613 0.794 RESID 52 (Y): HA 4.044 4.044 4.662 -0.618 RESID 52 (Y): CA 62.364 62.364 59.773 2.591 RESID 52 (Y): CB 40.451 40.451 37.525 2.926 RESID 52 (Y): H 9.021 9.021 8.988 0.033 RESID 53 (S): N 112.817 112.817 116.107 -3.290 RESID 53 (S): HA 4.027 4.027 3.476 0.551 RESID 53 (S): CA 61.640 61.640 61.645 -0.005 RESID 53 (S): CB 62.744 62.744 62.434 0.310 RESID 53 (S): H 8.386 8.386 8.090 0.296 RESID 54 (E): N 120.417 120.417 121.601 -1.184 RESID 54 (E): HA 4.016 4.016 4.017 -0.001 RESID 54 (E): CA 59.511 59.511 59.208 0.303 RESID 54 (E): CB 29.338 29.338 29.559 -0.221 RESID 54 (E): H 7.375 7.375 7.712 -0.337 RESID 55 (L): N 119.441 119.441 120.775 -1.334 RESID 55 (L): HA 3.927 3.927 3.832 0.095 RESID 55 (L): CA 57.682 57.682 57.922 -0.240 RESID 55 (L): CB 40.928 40.928 41.998 -1.070 RESID 55 (L): H 7.829 7.829 8.267 -0.438 RESID 56 (V): N 120.577 120.577 119.759 0.818 RESID 56 (V): HA 3.772 3.772 3.712 0.060 RESID 56 (V): CA 66.239 66.239 67.367 -1.128 RESID 56 (V): CB 31.202 31.202 30.884 0.318 RESID 56 (V): H 8.645 8.645 8.578 0.067 RESID 57 (D): N 123.460 123.460 121.154 2.306 RESID 57 (D): HA 4.442 4.442 4.304 0.138 RESID 57 (D): CA 57.111 57.111 57.056 0.055 RESID 57 (D): CB 40.082 40.082 40.787 -0.705 RESID 57 (D): H 7.917 7.917 7.703 0.214 RESID 58 (D): N 118.978 118.978 117.309 1.669 RESID 58 (D): HA 4.840 4.840 4.598 0.242 RESID 58 (D): CA 53.803 53.803 54.033 -0.230 RESID 58 (D): CB 41.372 41.372 40.518 0.854 RESID 58 (D): H 7.359 7.359 7.402 -0.043 RESID 59 (S): N 111.821 111.821 112.671 -0.850 RESID 59 (S): HA 4.004 4.004 4.050 -0.046 RESID 59 (S): CA 58.617 58.617 59.456 -0.839 RESID 59 (S): CB 61.189 61.189 62.118 -0.929 RESID 59 (S): H 8.040 8.040 8.463 -0.423 RESID 60 (A): N 123.200 123.200 123.771 -0.571 RESID 60 (A): HA 4.349 4.349 4.111 0.238 RESID 60 (A): CA 50.440 50.440 52.448 -2.008 RESID 60 (A): CB 18.541 18.541 18.629 -0.088 RESID 60 (A): H 8.109 8.109 8.497 -0.388 RESID 61 (P): HA 4.978 4.978 4.410 0.568 RESID 61 (P): CA 62.309 62.309 63.816 -1.507 RESID 61 (P): CB 28.792 28.792 29.521 -0.729 RESID 62 (F): N 126.510 126.510 114.219 12.291 RESID 62 (F): HA 6.034 6.034 5.127 0.907 RESID 62 (F): CA 54.489 54.489 55.993 -1.504 RESID 62 (F): CB 44.450 44.450 41.922 2.528 RESID 62 (F): H 8.521 8.521 8.049 0.472 RESID 63 (E): N 126.522 126.522 120.322 6.200 RESID 63 (E): HA 5.024 5.024 3.082 1.942 RESID 63 (E): CA 52.972 52.972 52.847 0.125 RESID 63 (E): CB 34.988 34.988 33.581 1.407 RESID 63 (E): H 7.775 7.775 9.282 -1.507 RESID 64 (I): N 126.357 126.357 123.624 2.733 RESID 64 (I): HA 4.443 4.443 4.429 0.014 RESID 64 (I): CA 57.264 57.264 60.071 -2.807 RESID 64 (I): CB 38.963 38.963 39.700 -0.737 RESID 64 (I): H 9.279 9.279 8.212 1.067 RESID 65 (I): N 123.874 123.874 126.842 -2.968 RESID 65 (I): HA 4.080 4.080 4.321 -0.241 RESID 65 (I): CA 59.624 59.624 58.747 0.877 RESID 65 (I): CB 39.313 39.313 38.015 1.298 RESID 65 (I): H 8.447 8.447 8.689 -0.242 RESID 66 (F): N 130.454 130.454 127.636 2.818 RESID 66 (F): HA 5.398 5.398 4.730 0.668 RESID 66 (F): CA 54.513 54.513 57.334 -2.821 RESID 66 (F): CB 40.034 40.034 39.143 0.891 RESID 66 (F): H 9.942 9.942 8.895 1.047 RESID 67 (V): N 130.593 130.593 128.047 2.546 RESID 67 (V): HA 3.930 3.930 4.393 -0.463 RESID 67 (V): CA 60.704 60.704 61.953 -1.250 RESID 67 (V): CB 31.645 31.645 33.164 -1.519 RESID 67 (V): H 9.013 9.013 8.086 0.927 RESID 68 (S): N 121.628 121.628 119.935 1.693 RESID 68 (S): HA 4.388 4.388 4.538 -0.150 RESID 68 (S): CA 58.545 58.545 57.569 0.976 RESID 68 (S): CB 65.099 65.099 65.425 -0.326 RESID 68 (S): H 8.722 8.722 8.035 0.687 RESID 69 (S): N 123.847 123.847 118.194 5.653 RESID 69 (S): HA 5.054 5.054 4.226 0.828 RESID 69 (S): CA 58.019 58.019 60.384 -2.365 RESID 69 (S): CB 62.658 62.658 62.566 0.092 RESID 69 (S): H 8.317 8.317 8.684 -0.367 RESID 70 (D): N 121.367 121.367 122.595 -1.228 RESID 70 (D): HA 4.862 4.862 5.118 -0.256 RESID 70 (D): CA 57.500 57.500 53.666 3.834 RESID 70 (D): CB 43.024 43.024 41.419 1.605 RESID 70 (D): H 9.394 9.394 8.686 0.708 RESID 71 (R): N 119.732 119.732 117.482 2.250 RESID 71 (R): HA 4.189 4.189 2.436 1.753 RESID 71 (R): CA 57.946 57.946 57.083 0.863 RESID 71 (R): CB 30.408 30.408 29.042 1.366 RESID 71 (R): H 9.984 9.984 7.770 2.214 RESID 72 (S): N 109.111 109.111 113.721 -4.610 RESID 72 (S): HA 4.341 4.341 4.210 0.131 RESID 72 (S): CA 57.149 57.149 57.275 -0.126 RESID 72 (S): CB 65.998 65.998 62.671 3.327 RESID 72 (S): H 7.284 7.284 7.486 -0.202 RESID 73 (E): N 124.185 124.185 126.396 -2.211 RESID 73 (E): HA 2.976 2.976 3.386 -0.410 RESID 73 (E): CA 59.207 59.207 59.665 -0.458 RESID 73 (E): CB 30.047 30.047 29.736 0.311 RESID 73 (E): H 8.626 8.626 8.513 0.113 RESID 74 (D): N 117.913 117.913 117.487 0.426 RESID 74 (D): HA 4.458 4.458 4.305 0.153 RESID 74 (D): CA 57.830 57.830 57.872 -0.042 RESID 74 (D): CB 40.244 40.244 40.146 0.098 RESID 74 (D): H 8.207 8.207 8.351 -0.144 RESID 75 (D): N 120.112 120.112 117.987 2.125 RESID 75 (D): HA 4.262 4.262 4.279 -0.017 RESID 75 (D): CA 57.515 57.515 56.380 1.135 RESID 75 (D): CB 41.136 41.136 39.045 2.091 RESID 75 (D): H 7.859 7.859 8.170 -0.311 RESID 76 (M): N 121.229 121.229 120.126 1.103 RESID 76 (M): HA 4.355 4.355 4.225 0.130 RESID 76 (M): CA 59.524 59.524 59.092 0.432 RESID 76 (M): CB 31.829 31.829 32.466 -0.637 RESID 76 (M): H 7.635 7.635 7.537 0.098 RESID 77 (F): N 116.424 116.424 117.001 -0.577 RESID 77 (F): HA 4.254 4.254 4.198 0.056 RESID 77 (F): CA 63.403 63.403 59.056 4.346 RESID 77 (F): CB 38.677 38.677 37.340 1.337 RESID 77 (F): H 7.809 7.809 7.102 0.707 RESID 78 (Q): N 121.132 121.132 120.025 1.107 RESID 78 (Q): HA 4.001 4.001 4.024 -0.023 RESID 78 (Q): CA 59.255 59.255 59.194 0.061 RESID 78 (Q): CB 27.991 27.991 28.724 -0.733 RESID 78 (Q): H 8.378 8.378 8.517 -0.139 RESID 79 (Y): N 120.392 120.392 119.901 0.491 RESID 79 (Y): HA 4.251 4.251 4.268 -0.017 RESID 79 (Y): CA 56.748 56.748 61.447 -4.699 RESID 79 (Y): CB 37.493 37.493 38.741 -1.248 RESID 79 (Y): H 8.211 8.211 7.844 0.367 RESID 80 (M): N 116.007 116.007 117.186 -1.179 RESID 80 (M): HA 3.102 3.102 4.348 -1.246 RESID 80 (M): CA 59.245 59.245 57.712 1.533 RESID 80 (M): CB 34.241 34.241 32.663 1.579 RESID 80 (M): H 7.858 7.858 7.700 0.158 RESID 81 (M): N 115.868 115.868 118.816 -2.948 RESID 81 (M): HA 4.026 4.026 4.319 -0.293 RESID 81 (M): CA 57.124 57.124 57.885 -0.761 RESID 81 (M): CB 31.568 31.568 32.588 -1.020 RESID 81 (M): H 8.344 8.344 7.874 0.470 RESID 82 (E): N 119.568 119.568 118.631 0.937 RESID 82 (E): HA 4.081 4.081 4.039 0.042 RESID 82 (E): CA 59.506 59.506 58.033 1.473 RESID 82 (E): CB 31.068 31.068 29.704 1.364 RESID 82 (E): H 8.174 8.174 7.889 0.285 RESID 83 (S): N 106.148 106.148 108.624 -2.476 RESID 83 (S): HA 4.723 4.723 4.450 0.273 RESID 83 (S): CA 58.177 58.177 58.441 -0.264 RESID 83 (S): CB 66.549 66.549 63.502 3.047 RESID 83 (S): H 7.883 7.883 7.385 0.498 RESID 84 (H): N 119.993 119.993 120.884 -0.891 RESID 84 (H): HA 3.766 3.766 4.084 -0.318 RESID 84 (H): CA 57.834 57.834 55.481 2.353 RESID 84 (H): CB 30.971 30.971 30.421 0.550 RESID 84 (H): H 7.732 7.732 7.373 0.359 RESID 85 (G): CA 44.663 44.663 45.190 -0.527 RESID 86 (D): N 121.042 121.042 121.738 -0.696 RESID 86 (D): HA 4.701 4.701 4.557 0.144 RESID 86 (D): CA 53.352 53.352 52.501 0.852 RESID 86 (D): CB 38.923 38.923 40.117 -1.194 RESID 86 (D): H 8.616 8.616 7.235 1.381 RESID 87 (W): N 118.463 118.463 118.879 -0.416 RESID 87 (W): HA 5.075 5.075 4.833 0.242 RESID 87 (W): CA 54.955 54.955 57.652 -2.697 RESID 87 (W): CB 27.092 27.092 30.728 -3.636 RESID 87 (W): H 7.293 7.293 7.437 -0.144 RESID 88 (L): N 117.483 117.483 117.361 0.122 RESID 88 (L): HA 5.205 5.205 4.595 0.610 RESID 88 (L): CA 53.637 53.637 53.800 -0.163 RESID 88 (L): CB 46.927 46.927 45.686 1.241 RESID 88 (L): H 7.857 7.857 8.314 -0.457 RESID 89 (A): N 119.521 119.521 120.359 -0.838 RESID 89 (A): HA 5.492 5.492 4.894 0.598 RESID 89 (A): CA 51.070 51.070 51.223 -0.153 RESID 89 (A): CB 23.184 23.184 22.207 0.977 RESID 89 (A): H 9.062 9.062 8.033 1.029 RESID 90 (I): N 121.459 121.459 123.893 -2.434 RESID 90 (I): HA 4.367 4.367 4.273 0.094 RESID 90 (I): CA 59.316 59.316 59.319 -0.003 RESID 90 (I): CB 39.208 39.208 37.556 1.652 RESID 90 (I): H 7.955 7.955 8.230 -0.275 RESID 91 (P): HA 4.192 4.192 4.413 -0.221 RESID 91 (P): CA 64.387 64.387 63.023 1.363 RESID 91 (P): CB 31.901 31.901 31.649 0.251 RESID 92 (Y): N 125.534 125.534 118.830 6.704 RESID 92 (Y): HA 3.849 3.849 4.091 -0.242 RESID 92 (Y): CA 60.635 60.635 59.873 0.761 RESID 92 (Y): CB 39.190 39.190 37.481 1.709 RESID 92 (Y): H 8.882 8.882 8.347 0.535 RESID 93 (R): N 122.924 122.924 116.864 6.060 RESID 93 (R): HA 3.427 3.427 4.320 -0.893 RESID 93 (R): CA 57.434 57.434 55.638 1.796 RESID 93 (R): CB 27.798 27.798 29.266 -1.468 RESID 93 (R): H 8.907 8.907 7.361 1.546 RESID 94 (S): N 112.618 112.618 118.055 -5.437 RESID 94 (S): HA 4.427 4.427 4.684 -0.257 RESID 94 (S): CA 57.839 57.839 57.525 0.314 RESID 94 (S): CB 65.984 65.984 62.043 3.941 RESID 94 (S): H 7.564 7.564 8.662 -1.098 RESID 95 (G): CA 48.202 48.202 48.377 -0.175 RESID 96 (P): HA 4.331 4.331 4.080 0.251 RESID 96 (P): CA 65.763 65.763 65.340 0.423 RESID 96 (P): CB 31.787 31.787 31.297 0.489 RESID 97 (A): N 118.058 118.058 119.149 -1.091 RESID 97 (A): HA 3.840 3.840 4.207 -0.367 RESID 97 (A): CA 55.311 55.311 55.003 0.308 RESID 97 (A): CB 17.730 17.730 18.393 -0.663 RESID 97 (A): H 7.086 7.086 8.922 -1.836 RESID 98 (S): N 116.381 116.381 115.227 1.154 RESID 98 (S): HA 4.070 4.070 4.079 -0.009 RESID 98 (S): CA 61.361 61.361 61.544 -0.183 RESID 98 (S): CB 62.183 62.183 63.164 -0.981 RESID 98 (S): H 7.828 7.828 8.657 -0.829 RESID 99 (N): N 121.093 121.093 120.289 0.804 RESID 99 (N): HA 4.197 4.197 4.416 -0.219 RESID 99 (N): CA 55.886 55.886 56.192 -0.306 RESID 99 (N): CB 37.363 37.363 38.528 -1.165 RESID 99 (N): H 8.356 8.356 7.915 0.441 RESID 100 (V): N 119.270 119.270 119.819 -0.549 RESID 100 (V): HA 3.333 3.333 3.627 -0.294 RESID 100 (V): CA 66.160 66.160 66.858 -0.698 RESID 100 (V): CB 31.516 31.516 31.233 0.283 RESID 100 (V): H 8.296 8.296 7.789 0.507 RESID 101 (T): N 116.662 116.662 116.140 0.522 RESID 101 (T): HA 3.724 3.724 3.499 0.225 RESID 101 (T): CA 67.133 67.133 66.922 0.211 RESID 101 (T): CB 68.846 68.846 67.991 0.855 RESID 101 (T): H 7.319 7.319 7.696 -0.377 RESID 102 (A): N 120.931 120.931 122.065 -1.134 RESID 102 (A): HA 4.024 4.024 4.167 -0.143 RESID 102 (A): CA 54.125 54.125 54.099 0.026 RESID 102 (A): CB 18.201 18.201 18.314 -0.113 RESID 102 (A): H 7.539 7.539 8.438 -0.899 RESID 103 (K): N 119.846 119.846 118.902 0.944 RESID 103 (K): HA 3.687 3.687 4.122 -0.435 RESID 103 (K): CA 58.707 58.707 58.437 0.270 RESID 103 (K): CB 32.022 32.022 32.701 -0.679 RESID 103 (K): H 7.896 7.896 8.041 -0.145 RESID 104 (Y): N 112.332 112.332 117.220 -4.888 RESID 104 (Y): HA 4.578 4.578 4.333 0.245 RESID 104 (Y): CA 57.934 57.934 59.764 -1.830 RESID 104 (Y): CB 38.245 38.245 39.091 -0.846 RESID 104 (Y): H 6.948 6.948 8.065 -1.117 RESID 105 (G): N 108.921 108.921 107.369 1.552 RESID 105 (G): CA 47.053 47.053 45.452 1.601 RESID 105 (G): H 7.505 7.505 7.479 0.026 RESID 106 (I): N 117.119 117.119 121.068 -3.949 RESID 106 (I): HA 3.729 3.729 3.856 -0.127 RESID 106 (I): CA 59.402 59.402 62.982 -3.580 RESID 106 (I): CB 35.437 35.437 37.274 -1.837 RESID 106 (I): H 7.119 7.119 7.864 -0.745 RESID 107 (T): HA 4.285 4.285 4.143 0.142 RESID 107 (T): CA 60.991 60.991 62.538 -1.547 RESID 107 (T): CB 69.799 69.799 68.188 1.611 RESID 108 (G): N 110.872 110.872 109.043 1.829 RESID 108 (G): CA 44.987 44.987 44.273 0.714 RESID 108 (G): H 7.633 7.633 7.933 -0.300 RESID 109 (I): N 112.955 112.955 119.432 -6.477 RESID 109 (I): HA 4.391 4.391 4.213 0.178 RESID 109 (I): CA 58.377 58.377 57.700 0.677 RESID 109 (I): CB 39.976 39.976 36.138 3.838 RESID 109 (I): H 7.735 7.735 7.539 0.196 RESID 110 (P): HA 5.134 5.134 4.980 0.154 RESID 110 (P): CA 61.464 61.464 62.433 -0.969 RESID 110 (P): CB 36.267 36.267 32.930 3.337 RESID 111 (A): N 122.173 122.173 123.573 -1.400 RESID 111 (A): HA 4.641 4.641 4.615 0.026 RESID 111 (A): CA 51.798 51.798 52.302 -0.504 RESID 111 (A): CB 22.743 22.743 21.728 1.015 RESID 111 (A): H 8.723 8.723 8.262 0.461 RESID 112 (L): N 126.013 126.013 122.255 3.758 RESID 112 (L): HA 5.749 5.749 5.412 0.337 RESID 112 (L): CA 53.943 53.943 53.466 0.477 RESID 112 (L): CB 44.871 44.871 45.456 -0.585 RESID 112 (L): H 9.376 9.376 8.593 0.783 RESID 113 (V): N 129.217 129.217 124.556 4.661 RESID 113 (V): HA 4.415 4.415 4.666 -0.251 RESID 113 (V): CA 61.503 61.503 60.964 0.539 RESID 113 (V): CB 34.724 34.724 34.921 -0.197 RESID 113 (V): H 9.041 9.041 8.969 0.072 RESID 114 (I): N 127.341 127.341 127.438 -0.097 RESID 114 (I): HA 4.587 4.587 4.672 -0.085 RESID 114 (I): CA 57.496 57.496 58.399 -0.903 RESID 114 (I): CB 35.291 35.291 37.784 -2.493 RESID 114 (I): H 8.931 8.931 8.353 0.578 RESID 115 (V): N 123.619 123.619 122.365 1.254 RESID 115 (V): HA 4.977 4.977 5.057 -0.080 RESID 115 (V): CA 59.128 59.128 59.004 0.124 RESID 115 (V): CB 36.184 36.184 35.893 0.291 RESID 115 (V): H 9.395 9.395 8.802 0.593 RESID 116 (K): N 120.342 120.342 123.298 -2.956 RESID 116 (K): HA 4.750 4.750 4.338 0.412 RESID 116 (K): CA 56.252 56.252 56.513 -0.261 RESID 116 (K): CB 34.246 34.246 33.316 0.930 RESID 116 (K): H 8.757 8.757 9.115 -0.358 RESID 117 (K): N 120.924 120.924 124.437 -3.513 RESID 117 (K): HA 3.767 3.767 4.004 -0.237 RESID 117 (K): CA 59.716 59.716 59.115 0.600 RESID 117 (K): CB 31.720 31.720 31.931 -0.211 RESID 117 (K): H 7.816 7.816 8.421 -0.605 RESID 118 (D): N 113.398 113.398 115.817 -2.419 RESID 118 (D): HA 4.321 4.321 4.556 -0.235 RESID 118 (D): CA 53.613 53.613 54.624 -1.011 RESID 118 (D): CB 39.919 39.919 41.367 -1.448 RESID 118 (D): H 7.467 7.467 8.212 -0.745 RESID 119 (G): N 109.597 109.597 107.861 1.736 RESID 119 (G): CA 44.876 44.876 44.931 -0.055 RESID 119 (G): H 8.727 8.727 8.327 0.400 RESID 120 (T): N 119.672 119.672 116.449 3.223 RESID 120 (T): HA 3.904 3.904 4.548 -0.644 RESID 120 (T): CA 64.691 64.691 61.274 3.417 RESID 120 (T): CB 68.816 68.816 69.886 -1.070 RESID 120 (T): H 8.269 8.269 7.264 1.005 RESID 121 (L): N 129.303 129.303 128.657 0.646 RESID 121 (L): HA 4.136 4.136 4.254 -0.118 RESID 121 (L): CA 56.730 56.730 55.916 0.814 RESID 121 (L): CB 42.736 42.736 42.513 0.223 RESID 121 (L): H 8.775 8.775 8.955 -0.180 RESID 122 (I): N 126.490 126.490 124.285 2.205 RESID 122 (I): HA 4.104 4.104 4.329 -0.225 RESID 122 (I): CA 62.904 62.904 61.159 1.745 RESID 122 (I): CB 38.394 38.394 40.215 -1.821 RESID 122 (I): H 8.996 8.996 8.261 0.735 RESID 123 (S): N 109.492 109.492 114.121 -4.629 RESID 123 (S): HA 4.682 4.682 4.837 -0.155 RESID 123 (S): CA 56.933 56.933 57.361 -0.428 RESID 123 (S): CB 65.242 65.242 65.689 -0.447 RESID 123 (S): H 7.883 7.883 7.597 0.286 RESID 124 (M): N 125.779 125.779 124.844 0.935 RESID 124 (M): HA 4.802 4.802 4.522 0.280 RESID 124 (M): CA 54.851 54.851 57.977 -3.126 RESID 124 (M): CB 31.795 31.795 33.204 -1.409 RESID 124 (M): H 9.306 9.306 8.687 0.619 RESID 125 (N): N 120.193 120.193 118.669 1.524 RESID 125 (N): HA 5.281 5.281 4.712 0.569 RESID 125 (N): CA 51.599 51.599 53.809 -2.210 RESID 125 (N): CB 38.458 38.458 37.224 1.234 RESID 125 (N): H 8.668 8.668 8.693 -0.025 RESID 126 (G): N 107.012 107.012 108.226 -1.214 RESID 126 (G): CA 48.235 48.235 47.607 0.628 RESID 126 (G): H 7.797 7.797 8.927 -1.130 RESID 127 (R): N 120.831 120.831 121.795 -0.964 RESID 127 (R): HA 3.910 3.910 4.380 -0.470 RESID 127 (R): CA 59.246 59.246 59.065 0.181 RESID 127 (R): CB 29.783 29.783 29.162 0.621 RESID 127 (R): H 8.532 8.532 8.107 0.425 RESID 128 (G): N 106.888 106.888 107.313 -0.425 RESID 128 (G): CA 46.893 46.893 47.035 -0.142 RESID 128 (G): H 7.772 7.772 8.659 -0.887 RESID 129 (E): N 122.097 122.097 122.353 -0.256 RESID 129 (E): HA 4.050 4.050 3.997 0.053 RESID 129 (E): CA 59.847 59.847 59.474 0.373 RESID 129 (E): CB 29.415 29.415 29.770 -0.355 RESID 129 (E): H 8.182 8.182 7.636 0.546 RESID 130 (V): N 119.726 119.726 120.284 -0.558 RESID 130 (V): HA 3.627 3.627 3.470 0.157 RESID 130 (V): CA 66.988 66.988 66.685 0.303 RESID 130 (V): CB 31.900 31.900 31.596 0.304 RESID 130 (V): H 8.694 8.694 8.602 0.092 RESID 131 (Q): N 118.808 118.808 118.856 -0.048 RESID 131 (Q): HA 3.985 3.985 3.934 0.051 RESID 131 (Q): CA 59.851 59.851 58.630 1.221 RESID 131 (Q): CB 28.784 28.784 28.358 0.426 RESID 131 (Q): H 8.431 8.431 8.385 0.046 RESID 132 (S): N 109.979 109.979 115.163 -5.184 RESID 132 (S): HA 4.408 4.408 4.339 0.069 RESID 132 (S): CA 60.679 60.679 61.328 -0.649 RESID 132 (S): CB 64.038 64.038 63.776 0.262 RESID 132 (S): H 7.854 7.854 8.165 -0.311 RESID 133 (L): N 118.698 118.698 119.871 -1.173 RESID 133 (L): HA 4.487 4.487 4.553 -0.066 RESID 133 (L): CA 54.887 54.887 54.490 0.397 RESID 133 (L): CB 44.817 44.817 42.417 2.400 RESID 133 (L): H 8.360 8.360 8.088 0.272 RESID 134 (G): N 112.911 112.911 108.668 4.243 RESID 134 (G): CA 44.954 44.954 45.975 -1.021 RESID 134 (G): H 8.593 8.593 8.223 0.370 RESID 135 (P): HA 4.082 4.082 4.192 -0.110 RESID 135 (P): CA 65.072 65.072 64.702 0.370 RESID 135 (P): CB 31.842 31.842 31.423 0.419 RESID 136 (R): N 117.221 117.221 118.646 -1.425 RESID 136 (R): HA 3.993 3.993 4.339 -0.346 RESID 136 (R): CA 57.940 57.940 57.718 0.222 RESID 136 (R): CB 28.873 28.873 29.146 -0.273 RESID 136 (R): H 7.372 7.372 8.035 -0.663 RESID 137 (A): N 122.743 122.743 124.115 -1.372 RESID 137 (A): HA 3.297 3.297 4.076 -0.779 RESID 137 (A): CA 54.266 54.266 54.206 0.060 RESID 137 (A): CB 17.601 17.601 17.919 -0.319 RESID 137 (A): H 7.977 7.977 7.922 0.055 RESID 138 (F): N 113.225 113.225 119.005 -5.780 RESID 138 (F): HA 3.412 3.412 3.966 -0.553 RESID 138 (F): CA 60.876 60.876 60.719 0.157 RESID 138 (F): CB 39.989 39.989 38.800 1.188 RESID 138 (F): H 6.594 6.594 7.581 -0.987 RESID 139 (Q): N 114.760 114.760 117.555 -2.795 RESID 139 (Q): HA 3.663 3.663 3.715 -0.052 RESID 139 (Q): CA 58.134 58.134 58.966 -0.832 RESID 139 (Q): CB 27.627 27.627 28.545 -0.918 RESID 139 (Q): H 6.994 6.994 7.811 -0.817 RESID 140 (N): N 115.701 115.701 118.536 -2.835 RESID 140 (N): HA 4.297 4.297 4.532 -0.235 RESID 140 (N): CA 55.090 55.090 55.943 -0.853 RESID 140 (N): CB 37.213 37.213 38.101 -0.888 RESID 140 (N): H 6.664 6.664 8.460 -1.796 RESID 141 (W): N 121.066 121.066 119.748 1.318 RESID 141 (W): HA 4.417 4.417 4.443 -0.026 RESID 141 (W): CA 57.380 57.380 60.081 -2.700 RESID 141 (W): CB 28.675 28.675 28.804 -0.129 RESID 141 (W): H 7.326 7.326 8.384 -1.058 RESID 142 (A): N 117.032 117.032 114.888 2.144 RESID 142 (A): HA 3.925 3.925 4.451 -0.526 RESID 142 (A): CA 52.776 52.776 50.423 2.353 RESID 142 (A): CB 18.420 18.420 19.552 -1.132 RESID 142 (A): H 7.772 7.772 7.233 0.539 N HA C CA CB H RESID 4 (I): -3.171 0.228 ----- -3.050 0.662 -0.892 RESID 5 (Q): -1.490 0.008 ----- -0.346 -0.324 -1.150 RESID 6 (G): 0.754 ----- ----- 1.431 ----- -0.002 RESID 7 (I): -2.554 -0.060 ----- 0.790 -0.015 -0.464 RESID 8 (K): -0.390 -0.137 ----- 1.015 -0.514 -0.250 RESID 9 (L): -2.436 0.430 ----- -1.053 -0.381 -0.179 RESID 10 (V): -7.416 0.805 ----- -1.129 2.704 0.472 RESID 11 (K): -7.395 0.407 ----- -0.817 2.070 -0.833 RESID 12 (K): -3.690 0.672 ----- -0.504 1.157 1.071 RESID 13 (N): -2.299 0.093 ----- -1.522 -0.339 -0.794 RESID 14 (R): -3.188 0.166 ----- 1.086 -0.723 0.765 RESID 15 (C): 1.729 -0.286 ----- 2.994 -2.760 -0.123 RESID 16 (E): 2.310 -0.160 ----- 0.409 -0.238 0.230 RESID 17 (V): 2.840 0.046 ----- -0.519 -0.257 0.143 RESID 18 (N): 3.711 -0.288 ----- 1.634 1.478 0.304 RESID 19 (A): 0.730 -0.143 ----- 1.141 1.039 0.937 RESID 20 (N): -2.989 -0.290 ----- -0.250 -1.175 0.323 RESID 21 (E): 0.891 -0.282 ----- 0.844 0.055 -0.735 RESID 22 (A): -3.120 -0.048 ----- -0.373 0.480 0.120 RESID 23 (L): -6.382 -0.211 ----- -1.304 1.381 -0.063 RESID 24 (K): 2.271 0.234 ----- ----- ----- -0.572 RESID 25 (D): ----- 0.009 ----- -4.163 ----- ----- RESID 27 (D): ----- -0.002 ----- 0.786 0.578 ----- RESID 28 (I): 2.000 0.144 ----- -0.663 -1.795 0.152 RESID 29 (I): 5.524 -0.176 ----- -1.732 -2.146 -0.035 RESID 30 (G): -0.845 ----- ----- 0.217 ----- -0.297 RESID 31 (F): -1.135 0.682 ----- -0.279 1.218 0.292 RESID 32 (Y): -0.861 1.128 ----- -3.353 ----- 0.459 RESID 33 (F): 2.742 -0.141 ----- 1.745 -0.578 1.429 RESID 34 (S): -4.938 0.523 ----- ----- 2.162 -0.317 RESID 35 (A): -4.789 0.468 ----- -2.300 3.947 -0.281 RESID 36 (H): 10.489 -1.395 ----- -0.645 3.480 1.996 RESID 37 (W): -9.147 0.103 ----- -3.725 -0.755 -1.048 RESID 38 (C): 7.860 1.547 ----- -1.573 1.991 -0.825 RESID 42 (R): ----- -0.217 ----- 1.923 -0.947 ----- RESID 43 (G): 17.028 ----- ----- 1.034 ----- -1.081 RESID 44 (F): -0.863 -0.007 ----- -0.246 -0.118 -0.444 RESID 45 (T): -1.682 -0.560 ----- 0.993 0.279 -0.027 RESID 46 (P): ----- 0.108 ----- 0.641 0.387 ----- RESID 47 (I): 0.835 -0.106 ----- -0.315 -0.570 -0.564 RESID 48 (L): 1.440 -0.449 ----- -0.744 -0.083 -0.547 RESID 49 (A): 0.706 0.069 ----- 1.101 -0.600 0.381 RESID 50 (D): 0.744 -0.178 ----- 0.666 -0.661 0.374 RESID 51 (M): 0.132 -0.253 ----- 0.894 -0.068 -0.128 RESID 52 (Y): 0.794 -0.618 ----- 2.591 2.926 0.033 RESID 53 (S): -3.290 0.551 ----- -0.005 0.310 0.296 RESID 54 (E): -1.184 -0.001 ----- 0.303 -0.221 -0.337 RESID 55 (L): -1.334 0.095 ----- -0.240 -1.070 -0.438 RESID 56 (V): 0.818 0.060 ----- -1.128 0.318 0.067 RESID 57 (D): 2.306 0.138 ----- 0.055 -0.705 0.214 RESID 58 (D): 1.669 0.242 ----- -0.230 0.854 -0.043 RESID 59 (S): -0.850 -0.046 ----- -0.839 -0.929 -0.423 RESID 60 (A): -0.571 0.238 ----- -2.008 -0.088 -0.388 RESID 61 (P): ----- 0.568 ----- -1.507 -0.729 ----- RESID 62 (F): 12.291 0.907 ----- -1.504 2.528 0.472 RESID 63 (E): 6.200 1.942 ----- 0.125 1.407 -1.507 RESID 64 (I): 2.733 0.014 ----- -2.807 -0.737 1.067 RESID 65 (I): -2.968 -0.241 ----- 0.877 1.298 -0.242 RESID 66 (F): 2.818 0.668 ----- -2.821 0.891 1.047 RESID 67 (V): 2.546 -0.463 ----- -1.250 -1.519 0.927 RESID 68 (S): 1.693 -0.150 ----- 0.976 -0.326 0.687 RESID 69 (S): 5.653 0.828 ----- -2.365 0.092 -0.367 RESID 70 (D): -1.228 -0.256 ----- 3.834 1.605 0.708 RESID 71 (R): 2.250 1.753 ----- 0.863 1.366 2.214 RESID 72 (S): -4.610 0.131 ----- -0.126 3.327 -0.202 RESID 73 (E): -2.211 -0.410 ----- -0.458 0.311 0.113 RESID 74 (D): 0.426 0.153 ----- -0.042 0.098 -0.144 RESID 75 (D): 2.125 -0.017 ----- 1.135 2.091 -0.311 RESID 76 (M): 1.103 0.130 ----- 0.432 -0.637 0.098 RESID 77 (F): -0.577 0.056 ----- 4.346 1.337 0.707 RESID 78 (Q): 1.107 -0.023 ----- 0.061 -0.733 -0.139 RESID 79 (Y): 0.491 -0.017 ----- -4.699 -1.248 0.367 RESID 80 (M): -1.179 -1.246 ----- 1.533 1.579 0.158 RESID 81 (M): -2.948 -0.293 ----- -0.761 -1.020 0.470 RESID 82 (E): 0.937 0.042 ----- 1.473 1.364 0.285 RESID 83 (S): -2.476 0.273 ----- -0.264 3.047 0.498 RESID 84 (H): -0.891 -0.318 ----- 2.353 0.550 0.359 RESID 85 (G): ----- ----- ----- -0.527 ----- ----- RESID 86 (D): -0.696 0.144 ----- 0.852 -1.194 1.381 RESID 87 (W): -0.416 0.242 ----- -2.697 -3.636 -0.144 RESID 88 (L): 0.122 0.610 ----- -0.163 1.241 -0.457 RESID 89 (A): -0.838 0.598 ----- -0.153 0.977 1.029 RESID 90 (I): -2.434 0.094 ----- -0.003 1.652 -0.275 RESID 91 (P): ----- -0.221 ----- 1.363 0.251 ----- RESID 92 (Y): 6.704 -0.242 ----- 0.761 1.709 0.535 RESID 93 (R): 6.060 -0.893 ----- 1.796 -1.468 1.546 RESID 94 (S): -5.437 -0.257 ----- 0.314 3.941 -1.098 RESID 95 (G): ----- ----- ----- -0.175 ----- ----- RESID 96 (P): ----- 0.251 ----- 0.423 0.489 ----- RESID 97 (A): -1.091 -0.367 ----- 0.308 -0.663 -1.836 RESID 98 (S): 1.154 -0.009 ----- -0.183 -0.981 -0.829 RESID 99 (N): 0.804 -0.219 ----- -0.306 -1.165 0.441 RESID 100 (V): -0.549 -0.294 ----- -0.698 0.283 0.507 RESID 101 (T): 0.522 0.225 ----- 0.211 0.855 -0.377 RESID 102 (A): -1.134 -0.143 ----- 0.026 -0.113 -0.899 RESID 103 (K): 0.944 -0.435 ----- 0.270 -0.679 -0.145 RESID 104 (Y): -4.888 0.245 ----- -1.830 -0.846 -1.117 RESID 105 (G): 1.552 ----- ----- 1.601 ----- 0.026 RESID 106 (I): -3.949 -0.127 ----- -3.580 -1.837 -0.745 RESID 107 (T): ----- 0.142 ----- -1.547 1.611 ----- RESID 108 (G): 1.829 ----- ----- 0.714 ----- -0.300 RESID 109 (I): -6.477 0.178 ----- 0.677 3.838 0.196 RESID 110 (P): ----- 0.154 ----- -0.969 3.337 ----- RESID 111 (A): -1.400 0.026 ----- -0.504 1.015 0.461 RESID 112 (L): 3.758 0.337 ----- 0.477 -0.585 0.783 RESID 113 (V): 4.661 -0.251 ----- 0.539 -0.197 0.072 RESID 114 (I): -0.097 -0.085 ----- -0.903 -2.493 0.578 RESID 115 (V): 1.254 -0.080 ----- 0.124 0.291 0.593 RESID 116 (K): -2.956 0.412 ----- -0.261 0.930 -0.358 RESID 117 (K): -3.513 -0.237 ----- 0.600 -0.211 -0.605 RESID 118 (D): -2.419 -0.235 ----- -1.011 -1.448 -0.745 RESID 119 (G): 1.736 ----- ----- -0.055 ----- 0.400 RESID 120 (T): 3.223 -0.644 ----- 3.417 -1.070 1.005 RESID 121 (L): 0.646 -0.118 ----- 0.814 0.223 -0.180 RESID 122 (I): 2.205 -0.225 ----- 1.745 -1.821 0.735 RESID 123 (S): -4.629 -0.155 ----- -0.428 -0.447 0.286 RESID 124 (M): 0.935 0.280 ----- -3.126 -1.409 0.619 RESID 125 (N): 1.524 0.569 ----- -2.210 1.234 -0.025 RESID 126 (G): -1.214 ----- ----- 0.628 ----- -1.130 RESID 127 (R): -0.964 -0.470 ----- 0.181 0.621 0.425 RESID 128 (G): -0.425 ----- ----- -0.142 ----- -0.887 RESID 129 (E): -0.256 0.053 ----- 0.373 -0.355 0.546 RESID 130 (V): -0.558 0.157 ----- 0.303 0.304 0.092 RESID 131 (Q): -0.048 0.051 ----- 1.221 0.426 0.046 RESID 132 (S): -5.184 0.069 ----- -0.649 0.262 -0.311 RESID 133 (L): -1.173 -0.066 ----- 0.397 2.400 0.272 RESID 134 (G): 4.243 ----- ----- -1.021 ----- 0.370 RESID 135 (P): ----- -0.110 ----- 0.370 0.419 ----- RESID 136 (R): -1.425 -0.346 ----- 0.222 -0.273 -0.663 RESID 137 (A): -1.372 -0.779 ----- 0.060 -0.319 0.055 RESID 138 (F): -5.780 -0.553 ----- 0.157 1.188 -0.987 RESID 139 (Q): -2.795 -0.052 ----- -0.832 -0.918 -0.817 RESID 140 (N): -2.835 -0.235 ----- -0.853 -0.888 -1.796 RESID 141 (W): 1.318 -0.026 ----- -2.700 -0.129 -1.058 RESID 142 (A): 2.144 -0.526 ----- 2.353 -1.132 0.539 DATA CS_STAT_INFO N RMS: 3.688 ppm Count: 123 Average Difference: 0.033 +/- 3.703 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 147 Average Difference: -0.034 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.507 ppm Count: 134 Average Difference: 0.122 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 122 Average Difference: -0.240 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 123 Average Difference: 0.002 +/- 0.709 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.548 0.075 RESID 3 (F): CA 57.933 57.933 57.740 0.193 RESID 3 (F): CB 38.383 38.383 38.252 0.131 RESID 4 (I): N 112.467 112.467 118.705 -6.238 RESID 4 (I): HA 4.450 4.450 4.089 0.361 RESID 4 (I): CA 59.220 59.220 62.586 -3.366 RESID 4 (I): CB 38.837 38.837 38.104 0.733 RESID 4 (I): H 7.069 7.069 7.521 -0.452 RESID 5 (Q): N 120.035 120.035 120.086 -0.051 RESID 5 (Q): HA 4.022 4.022 4.040 -0.018 RESID 5 (Q): CA 57.379 57.379 57.259 0.120 RESID 5 (Q): CB 28.378 28.378 28.729 -0.351 RESID 5 (Q): H 7.269 7.269 7.957 -0.688 RESID 6 (G): N 111.913 111.913 109.357 2.556 RESID 6 (G): CA 46.222 46.222 45.030 1.192 RESID 6 (G): H 8.616 8.616 8.657 -0.041 RESID 7 (I): N 114.203 114.203 116.030 -1.827 RESID 7 (I): HA 4.692 4.692 4.764 -0.072 RESID 7 (I): CA 60.192 60.192 59.034 1.158 RESID 7 (I): CB 39.846 39.846 39.874 -0.028 RESID 7 (I): H 7.209 7.209 7.536 -0.327 RESID 8 (K): N 120.089 120.089 118.438 1.651 RESID 8 (K): HA 4.835 4.835 5.032 -0.197 RESID 8 (K): CA 55.430 55.430 55.976 -0.546 RESID 8 (K): CB 33.160 33.160 33.280 -0.120 RESID 8 (K): H 8.000 8.000 8.245 -0.245 RESID 9 (L): N 120.612 120.612 118.018 2.594 RESID 9 (L): HA 4.935 4.935 4.574 0.361 RESID 9 (L): CA 52.867 52.867 54.726 -1.859 RESID 9 (L): CB 44.827 44.827 47.580 -2.753 RESID 9 (L): H 8.624 8.624 8.511 0.113 RESID 10 (V): N 113.845 113.845 121.508 -7.663 RESID 10 (V): HA 5.527 5.527 4.935 0.592 RESID 10 (V): CA 59.176 59.176 60.600 -1.424 RESID 10 (V): CB 36.182 36.182 34.272 1.910 RESID 10 (V): H 9.139 9.139 8.434 0.705 RESID 11 (K): N 119.776 119.776 125.725 -5.949 RESID 11 (K): HA 4.836 4.836 4.792 0.044 RESID 11 (K): CA 54.883 54.883 54.893 -0.010 RESID 11 (K): CB 34.935 34.935 33.415 1.520 RESID 11 (K): H 7.814 7.814 8.848 -1.034 RESID 12 (K): N 118.274 118.274 122.290 -4.016 RESID 12 (K): HA 4.404 4.404 3.782 0.622 RESID 12 (K): CA 58.682 58.682 59.100 -0.418 RESID 12 (K): CB 32.850 32.850 31.837 1.013 RESID 12 (K): H 9.552 9.552 8.534 1.018 RESID 13 (N): N 114.092 114.092 116.352 -2.260 RESID 13 (N): HA 4.487 4.487 4.600 -0.113 RESID 13 (N): CA 51.666 51.666 52.715 -1.049 RESID 13 (N): CB 37.336 37.336 37.618 -0.283 RESID 13 (N): H 7.205 7.205 7.899 -0.694 RESID 14 (R): N 111.154 111.154 114.752 -3.598 RESID 14 (R): HA 3.413 3.413 3.422 -0.009 RESID 14 (R): CA 58.275 58.275 57.382 0.893 RESID 14 (R): CB 26.937 26.937 28.378 -1.441 RESID 14 (R): H 8.282 8.282 7.975 0.307 RESID 15 (C): N 118.810 118.810 116.469 2.341 RESID 15 (C): HA 4.274 4.274 4.658 -0.384 RESID 15 (C): CA 60.224 60.224 56.505 3.720 RESID 15 (C): CB 27.713 27.713 31.485 -3.772 RESID 15 (C): H 7.474 7.474 7.595 -0.121 RESID 16 (E): N 122.509 122.509 120.727 1.782 RESID 16 (E): HA 5.253 5.253 5.443 -0.190 RESID 16 (E): CA 54.994 54.994 54.929 0.065 RESID 16 (E): CB 32.624 32.624 32.583 0.042 RESID 16 (E): H 8.453 8.453 8.250 0.203 RESID 17 (V): N 117.902 117.902 120.503 -2.601 RESID 17 (V): HA 4.522 4.522 4.442 0.080 RESID 17 (V): CA 59.238 59.238 60.041 -0.804 RESID 17 (V): CB 35.254 35.254 36.981 -1.727 RESID 17 (V): H 9.125 9.125 8.944 0.181 RESID 18 (N): N 123.419 123.419 121.886 1.533 RESID 18 (N): HA 4.719 4.719 4.974 -0.255 RESID 18 (N): CA 53.869 53.869 53.189 0.680 RESID 18 (N): CB 39.195 39.195 38.748 0.447 RESID 18 (N): H 8.961 8.961 8.778 0.183 RESID 19 (A): N 129.850 129.850 129.218 0.632 RESID 19 (A): HA 3.718 3.718 3.895 -0.177 RESID 19 (A): CA 56.346 56.346 55.142 1.204 RESID 19 (A): CB 19.577 19.577 18.780 0.797 RESID 19 (A): H 9.176 9.176 8.542 0.634 RESID 20 (N): N 113.712 113.712 116.026 -2.314 RESID 20 (N): HA 4.152 4.152 4.339 -0.187 RESID 20 (N): CA 55.907 55.907 56.983 -1.076 RESID 20 (N): CB 37.001 37.001 38.486 -1.485 RESID 20 (N): H 8.731 8.731 8.419 0.312 RESID 21 (E): N 117.952 117.952 115.792 2.160 RESID 21 (E): HA 4.128 4.128 4.408 -0.280 RESID 21 (E): CA 58.099 58.099 57.767 0.332 RESID 21 (E): CB 30.190 30.190 29.993 0.197 RESID 21 (E): H 7.289 7.289 7.886 -0.597 RESID 22 (A): N 120.956 120.956 124.378 -3.422 RESID 22 (A): HA 4.111 4.111 4.206 -0.095 RESID 22 (A): CA 54.368 54.368 54.657 -0.289 RESID 22 (A): CB 19.106 19.106 18.478 0.628 RESID 22 (A): H 8.337 8.337 8.357 -0.020 RESID 23 (L): N 112.581 112.581 117.236 -4.655 RESID 23 (L): HA 4.309 4.309 4.415 -0.106 RESID 23 (L): CA 53.335 53.335 55.606 -2.271 RESID 23 (L): CB 41.111 41.111 41.023 0.088 RESID 23 (L): H 7.716 7.716 7.999 -0.283 RESID 24 (K): N 122.640 122.640 117.314 5.326 RESID 24 (K): HA 3.920 3.920 3.908 0.013 RESID 24 (K): H 7.044 7.044 7.855 -0.811 RESID 25 (D): HA 4.160 4.160 4.251 -0.091 RESID 25 (D): CA 52.643 52.643 54.686 -2.043 RESID 27 (D): HA 4.881 4.881 4.591 0.290 RESID 27 (D): CA 55.908 55.908 54.210 1.698 RESID 27 (D): CB 44.256 44.256 41.514 2.741 RESID 28 (I): N 120.259 120.259 118.781 1.478 RESID 28 (I): HA 4.573 4.573 4.515 0.058 RESID 28 (I): CA 59.769 59.769 60.513 -0.744 RESID 28 (I): CB 41.055 41.055 42.514 -1.459 RESID 28 (I): H 7.934 7.934 7.383 0.551 RESID 29 (I): N 127.457 127.457 121.276 6.181 RESID 29 (I): HA 4.659 4.659 4.718 -0.059 RESID 29 (I): CA 57.773 57.773 59.980 -2.207 RESID 29 (I): CB 40.713 40.713 43.428 -2.715 RESID 29 (I): H 9.065 9.065 9.031 0.034 RESID 30 (G): N 111.140 111.140 110.160 0.980 RESID 30 (G): CA 44.064 44.064 44.145 -0.082 RESID 30 (G): H 8.562 8.562 8.581 -0.019 RESID 31 (F): N 125.329 125.329 125.677 -0.348 RESID 31 (F): HA 5.069 5.069 4.495 0.574 RESID 31 (F): CA 57.068 57.068 56.813 0.255 RESID 31 (F): CB 41.092 41.092 40.304 0.788 RESID 31 (F): H 9.470 9.470 9.307 0.163 RESID 32 (Y): N 125.400 125.400 125.371 0.029 RESID 32 (Y): HA 5.613 5.613 4.406 1.207 RESID 32 (Y): CA 52.968 52.968 56.479 -3.511 RESID 32 (Y): H 8.741 8.741 8.224 0.517 RESID 33 (F): N 129.909 129.909 126.902 3.007 RESID 33 (F): HA 5.192 5.192 4.605 0.587 RESID 33 (F): CA 56.531 56.531 56.073 0.458 RESID 33 (F): CB 39.000 39.000 39.056 -0.056 RESID 33 (F): H 9.387 9.387 7.842 1.545 RESID 34 (S): N 113.113 113.113 117.500 -4.387 RESID 34 (S): HA 4.879 4.879 4.476 0.403 RESID 34 (S): CB 65.434 65.434 63.557 1.877 RESID 34 (S): H 7.580 7.580 8.710 -1.130 RESID 35 (A): N 123.128 123.128 127.382 -4.254 RESID 35 (A): HA 4.738 4.738 4.544 0.194 RESID 35 (A): CA 52.077 52.077 51.994 0.083 RESID 35 (A): CB 23.102 23.102 18.104 4.998 RESID 35 (A): H 7.802 7.802 8.667 -0.865 RESID 36 (H): N 122.771 122.771 120.008 2.763 RESID 36 (H): HA 2.823 2.823 4.316 -1.493 RESID 36 (H): CA 57.855 57.855 57.125 0.730 RESID 36 (H): CB 31.728 31.728 28.375 3.353 RESID 36 (H): H 10.288 10.288 8.582 1.706 RESID 37 (W): N 108.536 108.536 120.230 -11.694 RESID 37 (W): HA 4.223 4.223 4.303 -0.080 RESID 37 (W): CA 54.864 54.864 59.090 -4.226 RESID 37 (W): CB 29.149 29.149 28.730 0.419 RESID 37 (W): H 6.593 6.593 8.010 -1.417 RESID 38 (C): N 125.838 125.838 118.789 7.049 RESID 38 (C): HA 4.629 4.629 3.327 1.302 RESID 38 (C): CA 56.001 56.001 59.004 -3.003 RESID 38 (C): CB 27.529 27.529 25.547 1.982 RESID 38 (C): H 6.215 6.215 6.306 -0.091 RESID 42 (R): HA 4.105 4.105 4.430 -0.325 RESID 42 (R): CA 59.824 59.824 57.260 2.564 RESID 42 (R): CB 29.910 29.910 30.684 -0.774 RESID 43 (G): N 128.650 128.650 109.860 18.790 RESID 43 (G): CA 45.937 45.937 44.785 1.152 RESID 43 (G): H 7.890 7.890 8.636 -0.747 RESID 44 (F): N 120.767 120.767 121.693 -0.926 RESID 44 (F): HA 4.730 4.730 4.656 0.074 RESID 44 (F): CA 59.866 59.866 60.736 -0.870 RESID 44 (F): CB 40.427 40.427 40.181 0.246 RESID 44 (F): H 7.815 7.815 7.971 -0.156 RESID 45 (T): N 115.897 115.897 116.838 -0.941 RESID 45 (T): HA 3.609 3.609 4.046 -0.437 RESID 45 (T): CA 69.120 69.120 68.243 0.877 RESID 45 (T): CB 67.356 67.356 66.588 0.768 RESID 45 (T): H 8.500 8.500 8.627 -0.127 RESID 46 (P): HA 4.362 4.362 4.362 -0.000 RESID 46 (P): CA 66.061 66.061 65.796 0.265 RESID 46 (P): CB 31.392 31.392 31.346 0.046 RESID 47 (I): N 117.027 117.027 116.666 0.361 RESID 47 (I): HA 3.791 3.791 3.796 -0.005 RESID 47 (I): CA 63.751 63.751 64.343 -0.591 RESID 47 (I): CB 37.475 37.475 37.666 -0.191 RESID 47 (I): H 6.655 6.655 7.753 -1.098 RESID 48 (L): N 122.971 122.971 121.979 0.992 RESID 48 (L): HA 3.786 3.786 4.122 -0.336 RESID 48 (L): CA 56.969 56.969 57.872 -0.903 RESID 48 (L): CB 41.199 41.199 40.852 0.347 RESID 48 (L): H 7.243 7.243 7.884 -0.641 RESID 49 (A): N 121.915 121.915 121.778 0.137 RESID 49 (A): HA 4.202 4.202 4.034 0.168 RESID 49 (A): CA 55.975 55.975 54.972 1.003 RESID 49 (A): CB 17.774 17.774 18.054 -0.280 RESID 49 (A): H 9.042 9.042 7.897 1.145 RESID 50 (D): N 120.079 120.079 118.560 1.519 RESID 50 (D): HA 4.427 4.427 4.609 -0.182 RESID 50 (D): CA 57.459 57.459 56.776 0.683 RESID 50 (D): CB 40.472 40.472 40.915 -0.443 RESID 50 (D): H 8.019 8.019 7.555 0.464 RESID 51 (M): N 120.355 120.355 120.202 0.153 RESID 51 (M): HA 3.972 3.972 4.229 -0.257 RESID 51 (M): CA 59.159 59.159 59.441 -0.282 RESID 51 (M): CB 31.618 31.618 33.280 -1.662 RESID 51 (M): H 7.631 7.631 7.761 -0.130 RESID 52 (Y): N 120.407 120.407 118.385 2.022 RESID 52 (Y): HA 4.044 4.044 4.586 -0.542 RESID 52 (Y): CA 62.364 62.364 59.692 2.672 RESID 52 (Y): CB 40.451 40.451 37.289 3.162 RESID 52 (Y): H 9.021 9.021 9.207 -0.186 RESID 53 (S): N 112.817 112.817 116.106 -3.289 RESID 53 (S): HA 4.027 4.027 3.533 0.494 RESID 53 (S): CA 61.640 61.640 61.279 0.361 RESID 53 (S): CB 62.744 62.744 62.654 0.090 RESID 53 (S): H 8.386 8.386 8.137 0.249 RESID 54 (E): N 120.417 120.417 123.700 -3.283 RESID 54 (E): HA 4.016 4.016 4.054 -0.038 RESID 54 (E): CA 59.511 59.511 58.951 0.560 RESID 54 (E): CB 29.338 29.338 29.585 -0.247 RESID 54 (E): H 7.375 7.375 7.681 -0.306 RESID 55 (L): N 119.441 119.441 120.446 -1.005 RESID 55 (L): HA 3.927 3.927 3.977 -0.050 RESID 55 (L): CA 57.682 57.682 57.754 -0.072 RESID 55 (L): CB 40.928 40.928 42.196 -1.268 RESID 55 (L): H 7.829 7.829 8.373 -0.544 RESID 56 (V): N 120.577 120.577 119.787 0.790 RESID 56 (V): HA 3.772 3.772 3.684 0.088 RESID 56 (V): CA 66.239 66.239 66.480 -0.241 RESID 56 (V): CB 31.202 31.202 30.845 0.357 RESID 56 (V): H 8.645 8.645 8.331 0.314 RESID 57 (D): N 123.460 123.460 119.370 4.090 RESID 57 (D): HA 4.442 4.442 4.262 0.180 RESID 57 (D): CA 57.111 57.111 56.727 0.384 RESID 57 (D): CB 40.082 40.082 40.711 -0.629 RESID 57 (D): H 7.917 7.917 7.869 0.048 RESID 58 (D): N 118.978 118.978 117.686 1.292 RESID 58 (D): HA 4.840 4.840 4.649 0.191 RESID 58 (D): CA 53.803 53.803 53.911 -0.108 RESID 58 (D): CB 41.372 41.372 41.470 -0.098 RESID 58 (D): H 7.359 7.359 7.655 -0.296 RESID 59 (S): N 111.821 111.821 111.562 0.259 RESID 59 (S): HA 4.004 4.004 4.057 -0.053 RESID 59 (S): CA 58.617 58.617 59.069 -0.452 RESID 59 (S): CB 61.189 61.189 60.904 0.285 RESID 59 (S): H 8.040 8.040 8.262 -0.222 RESID 60 (A): N 123.200 123.200 124.958 -1.758 RESID 60 (A): HA 4.349 4.349 4.283 0.066 RESID 60 (A): CA 50.440 50.440 52.899 -2.459 RESID 60 (A): CB 18.541 18.541 19.183 -0.642 RESID 60 (A): H 8.109 8.109 8.514 -0.405 RESID 61 (P): HA 4.978 4.978 4.669 0.309 RESID 61 (P): CA 62.309 62.309 63.216 -0.907 RESID 61 (P): CB 28.792 28.792 30.189 -1.397 RESID 62 (F): N 126.510 126.510 114.415 12.095 RESID 62 (F): HA 6.034 6.034 5.040 0.994 RESID 62 (F): CA 54.489 54.489 55.535 -1.046 RESID 62 (F): CB 44.450 44.450 41.193 3.257 RESID 62 (F): H 8.521 8.521 7.892 0.629 RESID 63 (E): N 126.522 126.522 120.267 6.255 RESID 63 (E): HA 5.024 5.024 1.803 3.221 RESID 63 (E): CA 52.972 52.972 52.345 0.627 RESID 63 (E): CB 34.988 34.988 33.050 1.938 RESID 63 (E): H 7.775 7.775 7.934 -0.159 RESID 64 (I): N 126.357 126.357 123.107 3.250 RESID 64 (I): HA 4.443 4.443 4.343 0.100 RESID 64 (I): CA 57.264 57.264 59.498 -2.234 RESID 64 (I): CB 38.963 38.963 39.956 -0.993 RESID 64 (I): H 9.279 9.279 7.752 1.527 RESID 65 (I): N 123.874 123.874 126.002 -2.128 RESID 65 (I): HA 4.080 4.080 4.332 -0.252 RESID 65 (I): CA 59.624 59.624 58.222 1.402 RESID 65 (I): CB 39.313 39.313 37.866 1.447 RESID 65 (I): H 8.447 8.447 8.504 -0.057 RESID 66 (F): N 130.454 130.454 127.841 2.613 RESID 66 (F): HA 5.398 5.398 4.792 0.606 RESID 66 (F): CA 54.513 54.513 57.999 -3.486 RESID 66 (F): CB 40.034 40.034 39.906 0.129 RESID 66 (F): H 9.942 9.942 8.606 1.336 RESID 67 (V): N 130.593 130.593 123.119 7.474 RESID 67 (V): HA 3.930 3.930 4.732 -0.802 RESID 67 (V): CA 60.704 60.704 59.385 1.319 RESID 67 (V): CB 31.645 31.645 34.336 -2.691 RESID 67 (V): H 9.013 9.013 7.640 1.373 RESID 68 (S): N 121.628 121.628 112.475 9.153 RESID 68 (S): HA 4.388 4.388 4.321 0.067 RESID 68 (S): CA 58.545 58.545 59.078 -0.533 RESID 68 (S): CB 65.099 65.099 64.143 0.956 RESID 68 (S): H 8.722 8.722 8.482 0.240 RESID 69 (S): N 123.847 123.847 118.454 5.393 RESID 69 (S): HA 5.054 5.054 4.220 0.834 RESID 69 (S): CA 58.019 58.019 59.809 -1.790 RESID 69 (S): CB 62.658 62.658 61.928 0.730 RESID 69 (S): H 8.317 8.317 8.740 -0.423 RESID 70 (D): N 121.367 121.367 120.908 0.459 RESID 70 (D): HA 4.862 4.862 5.121 -0.259 RESID 70 (D): CA 57.500 57.500 53.212 4.288 RESID 70 (D): CB 43.024 43.024 41.439 1.585 RESID 70 (D): H 9.394 9.394 8.829 0.565 RESID 71 (R): N 119.732 119.732 117.190 2.542 RESID 71 (R): HA 4.189 4.189 2.284 1.905 RESID 71 (R): CA 57.946 57.946 57.075 0.871 RESID 71 (R): CB 30.408 30.408 28.522 1.886 RESID 71 (R): H 9.984 9.984 7.919 2.065 RESID 72 (S): N 109.111 109.111 113.947 -4.836 RESID 72 (S): HA 4.341 4.341 4.177 0.164 RESID 72 (S): CA 57.149 57.149 56.939 0.210 RESID 72 (S): CB 65.998 65.998 62.999 2.999 RESID 72 (S): H 7.284 7.284 7.379 -0.095 RESID 73 (E): N 124.185 124.185 126.101 -1.916 RESID 73 (E): HA 2.976 2.976 3.425 -0.449 RESID 73 (E): CA 59.207 59.207 58.702 0.505 RESID 73 (E): CB 30.047 30.047 28.805 1.242 RESID 73 (E): H 8.626 8.626 8.611 0.015 RESID 74 (D): N 117.913 117.913 118.101 -0.188 RESID 74 (D): HA 4.458 4.458 4.183 0.275 RESID 74 (D): CA 57.830 57.830 56.602 1.228 RESID 74 (D): CB 40.244 40.244 39.939 0.305 RESID 74 (D): H 8.207 8.207 8.166 0.041 RESID 75 (D): N 120.112 120.112 119.088 1.024 RESID 75 (D): HA 4.262 4.262 4.308 -0.046 RESID 75 (D): CA 57.515 57.515 56.115 1.400 RESID 75 (D): CB 41.136 41.136 39.240 1.896 RESID 75 (D): H 7.859 7.859 8.028 -0.169 RESID 76 (M): N 121.229 121.229 119.964 1.265 RESID 76 (M): HA 4.355 4.355 3.793 0.562 RESID 76 (M): CA 59.524 59.524 58.650 0.874 RESID 76 (M): CB 31.829 31.829 32.423 -0.594 RESID 76 (M): H 7.635 7.635 7.352 0.283 RESID 77 (F): N 116.424 116.424 116.360 0.064 RESID 77 (F): HA 4.254 4.254 4.244 0.010 RESID 77 (F): CA 63.403 63.403 58.159 5.244 RESID 77 (F): CB 38.677 38.677 37.124 1.553 RESID 77 (F): H 7.809 7.809 6.929 0.880 RESID 78 (Q): N 121.132 121.132 120.734 0.398 RESID 78 (Q): HA 4.001 4.001 4.065 -0.064 RESID 78 (Q): CA 59.255 59.255 59.331 -0.076 RESID 78 (Q): CB 27.991 27.991 28.652 -0.661 RESID 78 (Q): H 8.378 8.378 8.390 -0.012 RESID 79 (Y): N 120.392 120.392 119.123 1.269 RESID 79 (Y): HA 4.251 4.251 4.403 -0.152 RESID 79 (Y): CA 56.748 56.748 62.014 -5.266 RESID 79 (Y): CB 37.493 37.493 38.729 -1.236 RESID 79 (Y): H 8.211 8.211 7.906 0.305 RESID 80 (M): N 116.007 116.007 117.884 -1.877 RESID 80 (M): HA 3.102 3.102 4.492 -1.390 RESID 80 (M): CA 59.245 59.245 57.503 1.742 RESID 80 (M): CB 34.241 34.241 32.924 1.317 RESID 80 (M): H 7.858 7.858 7.763 0.095 RESID 81 (M): N 115.868 115.868 116.004 -0.136 RESID 81 (M): HA 4.026 4.026 4.130 -0.104 RESID 81 (M): CA 57.124 57.124 57.571 -0.447 RESID 81 (M): CB 31.568 31.568 32.365 -0.797 RESID 81 (M): H 8.344 8.344 7.869 0.475 RESID 82 (E): N 119.568 119.568 118.724 0.844 RESID 82 (E): HA 4.081 4.081 4.038 0.043 RESID 82 (E): CA 59.506 59.506 58.649 0.857 RESID 82 (E): CB 31.068 31.068 30.303 0.765 RESID 82 (E): H 8.174 8.174 8.291 -0.117 RESID 83 (S): N 106.148 106.148 106.505 -0.357 RESID 83 (S): HA 4.723 4.723 4.429 0.294 RESID 83 (S): CA 58.177 58.177 58.510 -0.333 RESID 83 (S): CB 66.549 66.549 63.522 3.027 RESID 83 (S): H 7.883 7.883 7.270 0.613 RESID 84 (H): N 119.993 119.993 122.788 -2.795 RESID 84 (H): HA 3.766 3.766 4.297 -0.531 RESID 84 (H): CA 57.834 57.834 55.653 2.181 RESID 84 (H): CB 30.971 30.971 29.620 1.351 RESID 84 (H): H 7.732 7.732 6.966 0.766 RESID 85 (G): CA 44.663 44.663 44.903 -0.240 RESID 86 (D): N 121.042 121.042 124.366 -3.324 RESID 86 (D): HA 4.701 4.701 4.791 -0.090 RESID 86 (D): CA 53.352 53.352 53.218 0.134 RESID 86 (D): CB 38.923 38.923 39.085 -0.162 RESID 86 (D): H 8.616 8.616 8.455 0.161 RESID 87 (W): N 118.463 118.463 118.676 -0.213 RESID 87 (W): HA 5.075 5.075 4.904 0.171 RESID 87 (W): CA 54.955 54.955 57.747 -2.792 RESID 87 (W): CB 27.092 27.092 30.286 -3.194 RESID 87 (W): H 7.293 7.293 7.523 -0.230 RESID 88 (L): N 117.483 117.483 118.469 -0.986 RESID 88 (L): HA 5.205 5.205 4.784 0.421 RESID 88 (L): CA 53.637 53.637 53.901 -0.264 RESID 88 (L): CB 46.927 46.927 46.275 0.652 RESID 88 (L): H 7.857 7.857 8.599 -0.742 RESID 89 (A): N 119.521 119.521 122.317 -2.796 RESID 89 (A): HA 5.492 5.492 5.001 0.491 RESID 89 (A): CA 51.070 51.070 50.799 0.271 RESID 89 (A): CB 23.184 23.184 21.920 1.264 RESID 89 (A): H 9.062 9.062 8.377 0.685 RESID 90 (I): N 121.459 121.459 125.209 -3.750 RESID 90 (I): HA 4.367 4.367 4.258 0.109 RESID 90 (I): CA 59.316 59.316 59.286 0.030 RESID 90 (I): CB 39.208 39.208 37.467 1.741 RESID 90 (I): H 7.955 7.955 8.665 -0.710 RESID 91 (P): HA 4.192 4.192 4.244 -0.052 RESID 91 (P): CA 64.387 64.387 63.236 1.151 RESID 91 (P): CB 31.901 31.901 31.202 0.699 RESID 92 (Y): N 125.534 125.534 122.692 2.842 RESID 92 (Y): HA 3.849 3.849 4.078 -0.229 RESID 92 (Y): CA 60.635 60.635 60.145 0.490 RESID 92 (Y): CB 39.190 39.190 36.840 2.350 RESID 92 (Y): H 8.882 8.882 8.999 -0.117 RESID 93 (R): N 122.924 122.924 118.239 4.685 RESID 93 (R): HA 3.427 3.427 4.335 -0.908 RESID 93 (R): CA 57.434 57.434 56.116 1.318 RESID 93 (R): CB 27.798 27.798 29.503 -1.705 RESID 93 (R): H 8.907 8.907 7.617 1.290 RESID 94 (S): N 112.618 112.618 116.244 -3.626 RESID 94 (S): HA 4.427 4.427 4.714 -0.287 RESID 94 (S): CA 57.839 57.839 55.151 2.688 RESID 94 (S): CB 65.984 65.984 61.146 4.838 RESID 94 (S): H 7.564 7.564 8.425 -0.861 RESID 95 (G): CA 48.202 48.202 48.174 0.028 RESID 96 (P): HA 4.331 4.331 4.224 0.107 RESID 96 (P): CA 65.763 65.763 65.182 0.581 RESID 96 (P): CB 31.787 31.787 31.258 0.529 RESID 97 (A): N 118.058 118.058 119.470 -1.412 RESID 97 (A): HA 3.840 3.840 4.289 -0.449 RESID 97 (A): CA 55.311 55.311 54.972 0.339 RESID 97 (A): CB 17.730 17.730 18.583 -0.853 RESID 97 (A): H 7.086 7.086 8.825 -1.739 RESID 98 (S): N 116.381 116.381 115.914 0.467 RESID 98 (S): HA 4.070 4.070 4.074 -0.004 RESID 98 (S): CA 61.361 61.361 61.987 -0.626 RESID 98 (S): CB 62.183 62.183 63.178 -0.995 RESID 98 (S): H 7.828 7.828 8.372 -0.544 RESID 99 (N): N 121.093 121.093 120.213 0.880 RESID 99 (N): HA 4.197 4.197 4.354 -0.157 RESID 99 (N): CA 55.886 55.886 56.526 -0.640 RESID 99 (N): CB 37.363 37.363 38.361 -0.998 RESID 99 (N): H 8.356 8.356 8.023 0.333 RESID 100 (V): N 119.270 119.270 120.013 -0.743 RESID 100 (V): HA 3.333 3.333 3.549 -0.215 RESID 100 (V): CA 66.160 66.160 66.903 -0.742 RESID 100 (V): CB 31.516 31.516 31.743 -0.227 RESID 100 (V): H 8.296 8.296 7.466 0.830 RESID 101 (T): N 116.662 116.662 116.448 0.214 RESID 101 (T): HA 3.724 3.724 3.622 0.102 RESID 101 (T): CA 67.133 67.133 66.615 0.518 RESID 101 (T): CB 68.846 68.846 68.081 0.765 RESID 101 (T): H 7.319 7.319 7.753 -0.434 RESID 102 (A): N 120.931 120.931 122.348 -1.417 RESID 102 (A): HA 4.024 4.024 4.130 -0.106 RESID 102 (A): CA 54.125 54.125 54.326 -0.201 RESID 102 (A): CB 18.201 18.201 18.322 -0.121 RESID 102 (A): H 7.539 7.539 8.363 -0.824 RESID 103 (K): N 119.846 119.846 118.969 0.877 RESID 103 (K): HA 3.687 3.687 4.029 -0.342 RESID 103 (K): CA 58.707 58.707 58.398 0.309 RESID 103 (K): CB 32.022 32.022 32.480 -0.459 RESID 103 (K): H 7.896 7.896 7.833 0.063 RESID 104 (Y): N 112.332 112.332 117.524 -5.192 RESID 104 (Y): HA 4.578 4.578 4.360 0.218 RESID 104 (Y): CA 57.934 57.934 59.766 -1.831 RESID 104 (Y): CB 38.245 38.245 39.184 -0.939 RESID 104 (Y): H 6.948 6.948 7.627 -0.679 RESID 105 (G): N 108.921 108.921 107.466 1.455 RESID 105 (G): CA 47.053 47.053 45.510 1.543 RESID 105 (G): H 7.505 7.505 7.520 -0.015 RESID 106 (I): N 117.119 117.119 122.206 -5.087 RESID 106 (I): HA 3.729 3.729 3.900 -0.171 RESID 106 (I): CA 59.402 59.402 62.848 -3.446 RESID 106 (I): CB 35.437 35.437 37.493 -2.056 RESID 106 (I): H 7.119 7.119 7.866 -0.747 RESID 107 (T): HA 4.285 4.285 4.204 0.081 RESID 107 (T): CA 60.991 60.991 62.451 -1.460 RESID 107 (T): CB 69.799 69.799 68.241 1.558 RESID 108 (G): N 110.872 110.872 108.830 2.042 RESID 108 (G): CA 44.987 44.987 44.364 0.623 RESID 108 (G): H 7.633 7.633 8.011 -0.378 RESID 109 (I): N 112.955 112.955 119.348 -6.393 RESID 109 (I): HA 4.391 4.391 4.262 0.129 RESID 109 (I): CA 58.377 58.377 57.715 0.662 RESID 109 (I): CB 39.976 39.976 36.176 3.800 RESID 109 (I): H 7.735 7.735 7.540 0.195 RESID 110 (P): HA 5.134 5.134 4.879 0.255 RESID 110 (P): CA 61.464 61.464 62.363 -0.899 RESID 110 (P): CB 36.267 36.267 32.727 3.540 RESID 111 (A): N 122.173 122.173 124.550 -2.377 RESID 111 (A): HA 4.641 4.641 4.610 0.031 RESID 111 (A): CA 51.798 51.798 51.781 0.017 RESID 111 (A): CB 22.743 22.743 22.091 0.652 RESID 111 (A): H 8.723 8.723 8.417 0.306 RESID 112 (L): N 126.013 126.013 122.104 3.909 RESID 112 (L): HA 5.749 5.749 4.971 0.778 RESID 112 (L): CA 53.943 53.943 53.939 0.004 RESID 112 (L): CB 44.871 44.871 45.226 -0.355 RESID 112 (L): H 9.376 9.376 8.414 0.962 RESID 113 (V): N 129.217 129.217 125.745 3.472 RESID 113 (V): HA 4.415 4.415 4.118 0.297 RESID 113 (V): CA 61.503 61.503 61.583 -0.080 RESID 113 (V): CB 34.724 34.724 34.503 0.221 RESID 113 (V): H 9.041 9.041 8.778 0.263 RESID 114 (I): N 127.341 127.341 128.248 -0.907 RESID 114 (I): HA 4.587 4.587 4.708 -0.121 RESID 114 (I): CA 57.496 57.496 58.172 -0.676 RESID 114 (I): CB 35.291 35.291 37.819 -2.528 RESID 114 (I): H 8.931 8.931 7.994 0.937 RESID 115 (V): N 123.619 123.619 123.219 0.400 RESID 115 (V): HA 4.977 4.977 4.960 0.017 RESID 115 (V): CA 59.128 59.128 58.855 0.273 RESID 115 (V): CB 36.184 36.184 35.811 0.373 RESID 115 (V): H 9.395 9.395 8.991 0.404 RESID 116 (K): N 120.342 120.342 123.231 -2.889 RESID 116 (K): HA 4.750 4.750 4.380 0.370 RESID 116 (K): CA 56.252 56.252 56.583 -0.331 RESID 116 (K): CB 34.246 34.246 33.260 0.986 RESID 116 (K): H 8.757 8.757 9.093 -0.336 RESID 117 (K): N 120.924 120.924 124.477 -3.553 RESID 117 (K): HA 3.767 3.767 3.973 -0.206 RESID 117 (K): CA 59.716 59.716 59.275 0.441 RESID 117 (K): CB 31.720 31.720 32.277 -0.557 RESID 117 (K): H 7.816 7.816 9.093 -1.277 RESID 118 (D): N 113.398 113.398 116.459 -3.061 RESID 118 (D): HA 4.321 4.321 4.520 -0.199 RESID 118 (D): CA 53.613 53.613 54.922 -1.309 RESID 118 (D): CB 39.919 39.919 41.486 -1.567 RESID 118 (D): H 7.467 7.467 8.253 -0.786 RESID 119 (G): N 109.597 109.597 106.336 3.261 RESID 119 (G): CA 44.876 44.876 44.847 0.029 RESID 119 (G): H 8.727 8.727 8.152 0.575 RESID 120 (T): N 119.672 119.672 114.779 4.893 RESID 120 (T): HA 3.904 3.904 4.373 -0.469 RESID 120 (T): CA 64.691 64.691 62.150 2.541 RESID 120 (T): CB 68.816 68.816 69.662 -0.846 RESID 120 (T): H 8.269 8.269 7.248 1.021 RESID 121 (L): N 129.303 129.303 127.120 2.183 RESID 121 (L): HA 4.136 4.136 4.325 -0.189 RESID 121 (L): CA 56.730 56.730 55.418 1.312 RESID 121 (L): CB 42.736 42.736 42.883 -0.147 RESID 121 (L): H 8.775 8.775 8.863 -0.088 RESID 122 (I): N 126.490 126.490 125.398 1.092 RESID 122 (I): HA 4.104 4.104 4.348 -0.244 RESID 122 (I): CA 62.904 62.904 61.182 1.722 RESID 122 (I): CB 38.394 38.394 40.272 -1.877 RESID 122 (I): H 8.996 8.996 7.972 1.024 RESID 123 (S): N 109.492 109.492 116.129 -6.637 RESID 123 (S): HA 4.682 4.682 4.700 -0.018 RESID 123 (S): CA 56.933 56.933 57.540 -0.607 RESID 123 (S): CB 65.242 65.242 65.267 -0.025 RESID 123 (S): H 7.883 7.883 7.655 0.228 RESID 124 (M): N 125.779 125.779 124.404 1.375 RESID 124 (M): HA 4.802 4.802 4.257 0.545 RESID 124 (M): CA 54.851 54.851 56.945 -2.094 RESID 124 (M): CB 31.795 31.795 32.477 -0.682 RESID 124 (M): H 9.306 9.306 8.615 0.691 RESID 125 (N): N 120.193 120.193 119.590 0.603 RESID 125 (N): HA 5.281 5.281 4.654 0.627 RESID 125 (N): CA 51.599 51.599 53.515 -1.916 RESID 125 (N): CB 38.458 38.458 37.499 0.959 RESID 125 (N): H 8.668 8.668 8.448 0.220 RESID 126 (G): N 107.012 107.012 108.273 -1.261 RESID 126 (G): CA 48.235 48.235 44.989 3.246 RESID 126 (G): H 7.797 7.797 8.902 -1.105 RESID 127 (R): N 120.831 120.831 121.997 -1.166 RESID 127 (R): HA 3.910 3.910 4.236 -0.326 RESID 127 (R): CA 59.246 59.246 59.832 -0.586 RESID 127 (R): CB 29.783 29.783 29.645 0.138 RESID 127 (R): H 8.532 8.532 7.882 0.650 RESID 128 (G): N 106.888 106.888 106.882 0.006 RESID 128 (G): CA 46.893 46.893 46.961 -0.068 RESID 128 (G): H 7.772 7.772 8.999 -1.227 RESID 129 (E): N 122.097 122.097 121.422 0.675 RESID 129 (E): HA 4.050 4.050 4.019 0.031 RESID 129 (E): CA 59.847 59.847 59.158 0.688 RESID 129 (E): CB 29.415 29.415 29.499 -0.084 RESID 129 (E): H 8.182 8.182 7.942 0.240 RESID 130 (V): N 119.726 119.726 120.658 -0.932 RESID 130 (V): HA 3.627 3.627 3.181 0.446 RESID 130 (V): CA 66.988 66.988 66.461 0.527 RESID 130 (V): CB 31.900 31.900 31.348 0.552 RESID 130 (V): H 8.694 8.694 8.634 0.060 RESID 131 (Q): N 118.808 118.808 117.861 0.947 RESID 131 (Q): HA 3.985 3.985 3.896 0.089 RESID 131 (Q): CA 59.851 59.851 58.598 1.253 RESID 131 (Q): CB 28.784 28.784 28.511 0.273 RESID 131 (Q): H 8.431 8.431 8.004 0.427 RESID 132 (S): N 109.979 109.979 114.857 -4.878 RESID 132 (S): HA 4.408 4.408 4.299 0.109 RESID 132 (S): CA 60.679 60.679 61.048 -0.369 RESID 132 (S): CB 64.038 64.038 63.930 0.108 RESID 132 (S): H 7.854 7.854 8.131 -0.277 RESID 133 (L): N 118.698 118.698 119.627 -0.929 RESID 133 (L): HA 4.487 4.487 4.353 0.134 RESID 133 (L): CA 54.887 54.887 55.406 -0.519 RESID 133 (L): CB 44.817 44.817 42.933 1.884 RESID 133 (L): H 8.360 8.360 7.986 0.374 RESID 134 (G): N 112.911 112.911 107.281 5.630 RESID 134 (G): CA 44.954 44.954 45.421 -0.467 RESID 134 (G): H 8.593 8.593 8.251 0.342 RESID 135 (P): HA 4.082 4.082 4.134 -0.052 RESID 135 (P): CA 65.072 65.072 64.700 0.372 RESID 135 (P): CB 31.842 31.842 31.447 0.395 RESID 136 (R): N 117.221 117.221 119.143 -1.922 RESID 136 (R): HA 3.993 3.993 4.144 -0.151 RESID 136 (R): CA 57.940 57.940 57.461 0.479 RESID 136 (R): CB 28.873 28.873 28.827 0.046 RESID 136 (R): H 7.372 7.372 7.499 -0.127 RESID 137 (A): N 122.743 122.743 123.402 -0.659 RESID 137 (A): HA 3.297 3.297 3.953 -0.656 RESID 137 (A): CA 54.266 54.266 54.423 -0.157 RESID 137 (A): CB 17.601 17.601 17.646 -0.045 RESID 137 (A): H 7.977 7.977 8.373 -0.396 RESID 138 (F): N 113.225 113.225 118.971 -5.746 RESID 138 (F): HA 3.412 3.412 3.944 -0.532 RESID 138 (F): CA 60.876 60.876 60.757 0.119 RESID 138 (F): CB 39.989 39.989 38.997 0.992 RESID 138 (F): H 6.594 6.594 7.642 -1.048 RESID 139 (Q): N 114.760 114.760 117.645 -2.885 RESID 139 (Q): HA 3.663 3.663 3.765 -0.102 RESID 139 (Q): CA 58.134 58.134 58.849 -0.715 RESID 139 (Q): CB 27.627 27.627 28.429 -0.802 RESID 139 (Q): H 6.994 6.994 7.827 -0.833 RESID 140 (N): N 115.701 115.701 118.075 -2.374 RESID 140 (N): HA 4.297 4.297 4.491 -0.194 RESID 140 (N): CA 55.090 55.090 55.892 -0.802 RESID 140 (N): CB 37.213 37.213 38.503 -1.290 RESID 140 (N): H 6.664 6.664 8.071 -1.407 RESID 141 (W): N 121.066 121.066 117.946 3.120 RESID 141 (W): HA 4.417 4.417 4.392 0.025 RESID 141 (W): CA 57.380 57.380 59.199 -1.819 RESID 141 (W): CB 28.675 28.675 29.013 -0.338 RESID 141 (W): H 7.326 7.326 8.235 -0.909 RESID 142 (A): N 117.032 117.032 118.236 -1.204 RESID 142 (A): HA 3.925 3.925 4.455 -0.530 RESID 142 (A): CA 52.776 52.776 51.038 1.738 RESID 142 (A): CB 18.420 18.420 19.203 -0.783 RESID 142 (A): H 7.772 7.772 7.098 0.674 N HA C CA CB H RESID 4 (I): -6.238 0.361 ----- -3.366 0.733 -0.452 RESID 5 (Q): -0.051 -0.018 ----- 0.120 -0.351 -0.688 RESID 6 (G): 2.556 ----- ----- 1.192 ----- -0.041 RESID 7 (I): -1.827 -0.072 ----- 1.158 -0.028 -0.327 RESID 8 (K): 1.651 -0.197 ----- -0.546 -0.120 -0.245 RESID 9 (L): 2.594 0.361 ----- -1.859 -2.753 0.113 RESID 10 (V): -7.663 0.592 ----- -1.424 1.910 0.705 RESID 11 (K): -5.949 0.044 ----- -0.010 1.520 -1.034 RESID 12 (K): -4.016 0.622 ----- -0.418 1.013 1.018 RESID 13 (N): -2.260 -0.113 ----- -1.049 -0.283 -0.694 RESID 14 (R): -3.598 -0.009 ----- 0.893 -1.441 0.307 RESID 15 (C): 2.341 -0.384 ----- 3.720 -3.772 -0.121 RESID 16 (E): 1.782 -0.190 ----- 0.065 0.042 0.203 RESID 17 (V): -2.601 0.080 ----- -0.804 -1.727 0.181 RESID 18 (N): 1.533 -0.255 ----- 0.680 0.447 0.183 RESID 19 (A): 0.632 -0.177 ----- 1.204 0.797 0.634 RESID 20 (N): -2.314 -0.187 ----- -1.076 -1.485 0.312 RESID 21 (E): 2.160 -0.280 ----- 0.332 0.197 -0.597 RESID 22 (A): -3.422 -0.095 ----- -0.289 0.628 -0.020 RESID 23 (L): -4.655 -0.106 ----- -2.271 0.088 -0.283 RESID 24 (K): 5.326 0.013 ----- ----- ----- -0.811 RESID 25 (D): ----- -0.091 ----- -2.043 ----- ----- RESID 27 (D): ----- 0.290 ----- 1.698 2.741 ----- RESID 28 (I): 1.478 0.058 ----- -0.744 -1.459 0.551 RESID 29 (I): 6.181 -0.059 ----- -2.207 -2.715 0.034 RESID 30 (G): 0.980 ----- ----- -0.082 ----- -0.019 RESID 31 (F): -0.348 0.574 ----- 0.255 0.788 0.163 RESID 32 (Y): 0.029 1.207 ----- -3.511 ----- 0.517 RESID 33 (F): 3.007 0.587 ----- 0.458 -0.056 1.545 RESID 34 (S): -4.387 0.403 ----- ----- 1.877 -1.130 RESID 35 (A): -4.254 0.194 ----- 0.083 4.998 -0.865 RESID 36 (H): 2.763 -1.493 ----- 0.730 3.353 1.706 RESID 37 (W): -11.694 -0.080 ----- -4.226 0.419 -1.417 RESID 38 (C): 7.049 1.302 ----- -3.003 1.982 -0.091 RESID 42 (R): ----- -0.325 ----- 2.564 -0.774 ----- RESID 43 (G): 18.790 ----- ----- 1.152 ----- -0.747 RESID 44 (F): -0.926 0.074 ----- -0.870 0.246 -0.156 RESID 45 (T): -0.941 -0.437 ----- 0.877 0.768 -0.127 RESID 46 (P): ----- -0.000 ----- 0.265 0.046 ----- RESID 47 (I): 0.361 -0.005 ----- -0.591 -0.191 -1.098 RESID 48 (L): 0.992 -0.336 ----- -0.903 0.347 -0.641 RESID 49 (A): 0.137 0.168 ----- 1.003 -0.280 1.145 RESID 50 (D): 1.519 -0.182 ----- 0.683 -0.443 0.464 RESID 51 (M): 0.153 -0.257 ----- -0.282 -1.662 -0.130 RESID 52 (Y): 2.022 -0.542 ----- 2.672 3.162 -0.186 RESID 53 (S): -3.289 0.494 ----- 0.361 0.090 0.249 RESID 54 (E): -3.283 -0.038 ----- 0.560 -0.247 -0.306 RESID 55 (L): -1.005 -0.050 ----- -0.072 -1.268 -0.544 RESID 56 (V): 0.790 0.088 ----- -0.241 0.357 0.314 RESID 57 (D): 4.090 0.180 ----- 0.384 -0.629 0.048 RESID 58 (D): 1.292 0.191 ----- -0.108 -0.098 -0.296 RESID 59 (S): 0.259 -0.053 ----- -0.452 0.285 -0.222 RESID 60 (A): -1.758 0.066 ----- -2.459 -0.642 -0.405 RESID 61 (P): ----- 0.309 ----- -0.907 -1.397 ----- RESID 62 (F): 12.095 0.994 ----- -1.046 3.257 0.629 RESID 63 (E): 6.255 3.221 ----- 0.627 1.938 -0.159 RESID 64 (I): 3.250 0.100 ----- -2.234 -0.993 1.527 RESID 65 (I): -2.128 -0.252 ----- 1.402 1.447 -0.057 RESID 66 (F): 2.613 0.606 ----- -3.486 0.129 1.336 RESID 67 (V): 7.474 -0.802 ----- 1.319 -2.691 1.373 RESID 68 (S): 9.153 0.067 ----- -0.533 0.956 0.240 RESID 69 (S): 5.393 0.834 ----- -1.790 0.730 -0.423 RESID 70 (D): 0.459 -0.259 ----- 4.288 1.585 0.565 RESID 71 (R): 2.542 1.905 ----- 0.871 1.886 2.065 RESID 72 (S): -4.836 0.164 ----- 0.210 2.999 -0.095 RESID 73 (E): -1.916 -0.449 ----- 0.505 1.242 0.015 RESID 74 (D): -0.188 0.275 ----- 1.228 0.305 0.041 RESID 75 (D): 1.024 -0.046 ----- 1.400 1.896 -0.169 RESID 76 (M): 1.265 0.562 ----- 0.874 -0.594 0.283 RESID 77 (F): 0.064 0.010 ----- 5.244 1.553 0.880 RESID 78 (Q): 0.398 -0.064 ----- -0.076 -0.661 -0.012 RESID 79 (Y): 1.269 -0.152 ----- -5.266 -1.236 0.305 RESID 80 (M): -1.877 -1.390 ----- 1.742 1.317 0.095 RESID 81 (M): -0.136 -0.104 ----- -0.447 -0.797 0.475 RESID 82 (E): 0.844 0.043 ----- 0.857 0.765 -0.117 RESID 83 (S): -0.357 0.294 ----- -0.333 3.027 0.613 RESID 84 (H): -2.795 -0.531 ----- 2.181 1.351 0.766 RESID 85 (G): ----- ----- ----- -0.240 ----- ----- RESID 86 (D): -3.324 -0.090 ----- 0.134 -0.162 0.161 RESID 87 (W): -0.213 0.171 ----- -2.792 -3.194 -0.230 RESID 88 (L): -0.986 0.421 ----- -0.264 0.652 -0.742 RESID 89 (A): -2.796 0.491 ----- 0.271 1.264 0.685 RESID 90 (I): -3.750 0.109 ----- 0.030 1.741 -0.710 RESID 91 (P): ----- -0.052 ----- 1.151 0.699 ----- RESID 92 (Y): 2.842 -0.229 ----- 0.490 2.350 -0.117 RESID 93 (R): 4.685 -0.908 ----- 1.318 -1.705 1.290 RESID 94 (S): -3.626 -0.287 ----- 2.688 4.838 -0.861 RESID 95 (G): ----- ----- ----- 0.028 ----- ----- RESID 96 (P): ----- 0.107 ----- 0.581 0.529 ----- RESID 97 (A): -1.412 -0.449 ----- 0.339 -0.853 -1.739 RESID 98 (S): 0.467 -0.004 ----- -0.626 -0.995 -0.544 RESID 99 (N): 0.880 -0.157 ----- -0.640 -0.998 0.333 RESID 100 (V): -0.743 -0.215 ----- -0.742 -0.227 0.830 RESID 101 (T): 0.214 0.102 ----- 0.518 0.765 -0.434 RESID 102 (A): -1.417 -0.106 ----- -0.201 -0.121 -0.824 RESID 103 (K): 0.877 -0.342 ----- 0.309 -0.459 0.063 RESID 104 (Y): -5.192 0.218 ----- -1.831 -0.939 -0.679 RESID 105 (G): 1.455 ----- ----- 1.543 ----- -0.015 RESID 106 (I): -5.087 -0.171 ----- -3.446 -2.056 -0.747 RESID 107 (T): ----- 0.081 ----- -1.460 1.558 ----- RESID 108 (G): 2.042 ----- ----- 0.623 ----- -0.378 RESID 109 (I): -6.393 0.129 ----- 0.662 3.800 0.195 RESID 110 (P): ----- 0.255 ----- -0.899 3.540 ----- RESID 111 (A): -2.377 0.031 ----- 0.017 0.652 0.306 RESID 112 (L): 3.909 0.778 ----- 0.004 -0.355 0.962 RESID 113 (V): 3.472 0.297 ----- -0.080 0.221 0.263 RESID 114 (I): -0.907 -0.121 ----- -0.676 -2.528 0.937 RESID 115 (V): 0.400 0.017 ----- 0.273 0.373 0.404 RESID 116 (K): -2.889 0.370 ----- -0.331 0.986 -0.336 RESID 117 (K): -3.553 -0.206 ----- 0.441 -0.557 -1.277 RESID 118 (D): -3.061 -0.199 ----- -1.309 -1.567 -0.786 RESID 119 (G): 3.261 ----- ----- 0.029 ----- 0.575 RESID 120 (T): 4.893 -0.469 ----- 2.541 -0.846 1.021 RESID 121 (L): 2.183 -0.189 ----- 1.312 -0.147 -0.088 RESID 122 (I): 1.092 -0.244 ----- 1.722 -1.877 1.024 RESID 123 (S): -6.637 -0.018 ----- -0.607 -0.025 0.228 RESID 124 (M): 1.375 0.545 ----- -2.094 -0.682 0.691 RESID 125 (N): 0.603 0.627 ----- -1.916 0.959 0.220 RESID 126 (G): -1.261 ----- ----- 3.246 ----- -1.105 RESID 127 (R): -1.166 -0.326 ----- -0.586 0.138 0.650 RESID 128 (G): 0.006 ----- ----- -0.068 ----- -1.227 RESID 129 (E): 0.675 0.031 ----- 0.688 -0.084 0.240 RESID 130 (V): -0.932 0.446 ----- 0.527 0.552 0.060 RESID 131 (Q): 0.947 0.089 ----- 1.253 0.273 0.427 RESID 132 (S): -4.878 0.109 ----- -0.369 0.108 -0.277 RESID 133 (L): -0.929 0.134 ----- -0.519 1.884 0.374 RESID 134 (G): 5.630 ----- ----- -0.467 ----- 0.342 RESID 135 (P): ----- -0.052 ----- 0.372 0.395 ----- RESID 136 (R): -1.922 -0.151 ----- 0.479 0.046 -0.127 RESID 137 (A): -0.659 -0.656 ----- -0.157 -0.045 -0.396 RESID 138 (F): -5.746 -0.532 ----- 0.119 0.992 -1.048 RESID 139 (Q): -2.885 -0.102 ----- -0.715 -0.802 -0.833 RESID 140 (N): -2.374 -0.194 ----- -0.802 -1.290 -1.407 RESID 141 (W): 3.120 0.025 ----- -1.819 -0.338 -0.909 RESID 142 (A): -1.204 -0.530 ----- 1.738 -0.783 0.674 DATA CS_STAT_INFO N RMS: 3.879 ppm Count: 123 Average Difference: -0.021 +/- 3.894 ppm DATA CS_STAT_INFO HA RMS: 0.537 ppm Count: 147 Average Difference: -0.044 +/- 0.537 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.555 ppm Count: 134 Average Difference: 0.039 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 122 Average Difference: -0.248 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 123 Average Difference: -0.016 +/- 0.704 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.639 -0.016 RESID 3 (F): CA 57.933 57.933 59.099 -1.165 RESID 3 (F): CB 38.383 38.383 39.706 -1.323 RESID 4 (I): N 112.467 112.467 115.592 -3.125 RESID 4 (I): HA 4.450 4.450 4.229 0.221 RESID 4 (I): CA 59.220 59.220 61.883 -2.663 RESID 4 (I): CB 38.837 38.837 37.545 1.292 RESID 4 (I): H 7.069 7.069 8.031 -0.962 RESID 5 (Q): N 120.035 120.035 121.375 -1.340 RESID 5 (Q): HA 4.022 4.022 4.077 -0.055 RESID 5 (Q): CA 57.379 57.379 57.786 -0.407 RESID 5 (Q): CB 28.378 28.378 28.204 0.174 RESID 5 (Q): H 7.269 7.269 8.312 -1.043 RESID 6 (G): N 111.913 111.913 110.074 1.839 RESID 6 (G): CA 46.222 46.222 44.933 1.289 RESID 6 (G): H 8.616 8.616 8.528 0.088 RESID 7 (I): N 114.203 114.203 116.422 -2.219 RESID 7 (I): HA 4.692 4.692 4.788 -0.096 RESID 7 (I): CA 60.192 60.192 59.066 1.126 RESID 7 (I): CB 39.846 39.846 39.936 -0.090 RESID 7 (I): H 7.209 7.209 7.717 -0.508 RESID 8 (K): N 120.089 120.089 118.110 1.979 RESID 8 (K): HA 4.835 4.835 4.926 -0.091 RESID 8 (K): CA 55.430 55.430 56.171 -0.741 RESID 8 (K): CB 33.160 33.160 33.365 -0.205 RESID 8 (K): H 8.000 8.000 8.250 -0.250 RESID 9 (L): N 120.612 120.612 117.834 2.778 RESID 9 (L): HA 4.935 4.935 4.638 0.297 RESID 9 (L): CA 52.867 52.867 54.811 -1.944 RESID 9 (L): CB 44.827 44.827 47.460 -2.633 RESID 9 (L): H 8.624 8.624 8.536 0.088 RESID 10 (V): N 113.845 113.845 121.018 -7.173 RESID 10 (V): HA 5.527 5.527 4.985 0.542 RESID 10 (V): CA 59.176 59.176 60.541 -1.365 RESID 10 (V): CB 36.182 36.182 34.834 1.348 RESID 10 (V): H 9.139 9.139 8.495 0.644 RESID 11 (K): N 119.776 119.776 125.203 -5.427 RESID 11 (K): HA 4.836 4.836 4.765 0.071 RESID 11 (K): CA 54.883 54.883 54.748 0.135 RESID 11 (K): CB 34.935 34.935 33.525 1.410 RESID 11 (K): H 7.814 7.814 8.647 -0.833 RESID 12 (K): N 118.274 118.274 120.758 -2.484 RESID 12 (K): HA 4.404 4.404 3.870 0.534 RESID 12 (K): CA 58.682 58.682 59.213 -0.531 RESID 12 (K): CB 32.850 32.850 31.714 1.136 RESID 12 (K): H 9.552 9.552 8.844 0.708 RESID 13 (N): N 114.092 114.092 116.718 -2.626 RESID 13 (N): HA 4.487 4.487 4.478 0.009 RESID 13 (N): CA 51.666 51.666 52.996 -1.330 RESID 13 (N): CB 37.336 37.336 38.035 -0.699 RESID 13 (N): H 7.205 7.205 8.023 -0.818 RESID 14 (R): N 111.154 111.154 114.570 -3.416 RESID 14 (R): HA 3.413 3.413 3.192 0.221 RESID 14 (R): CA 58.275 58.275 57.020 1.255 RESID 14 (R): CB 26.937 26.937 28.207 -1.270 RESID 14 (R): H 8.282 8.282 7.968 0.314 RESID 15 (C): N 118.810 118.810 116.943 1.867 RESID 15 (C): HA 4.274 4.274 4.506 -0.232 RESID 15 (C): CA 60.224 60.224 57.251 2.973 RESID 15 (C): CB 27.713 27.713 30.627 -2.914 RESID 15 (C): H 7.474 7.474 7.545 -0.071 RESID 16 (E): N 122.509 122.509 121.481 1.028 RESID 16 (E): HA 5.253 5.253 5.487 -0.234 RESID 16 (E): CA 54.994 54.994 54.624 0.370 RESID 16 (E): CB 32.624 32.624 32.623 0.000 RESID 16 (E): H 8.453 8.453 8.230 0.223 RESID 17 (V): N 117.902 117.902 116.897 1.005 RESID 17 (V): HA 4.522 4.522 4.404 0.118 RESID 17 (V): CA 59.238 59.238 60.075 -0.837 RESID 17 (V): CB 35.254 35.254 34.983 0.272 RESID 17 (V): H 9.125 9.125 9.004 0.121 RESID 18 (N): N 123.419 123.419 119.240 4.179 RESID 18 (N): HA 4.719 4.719 5.049 -0.330 RESID 18 (N): CA 53.869 53.869 52.860 1.009 RESID 18 (N): CB 39.195 39.195 39.772 -0.577 RESID 18 (N): H 8.961 8.961 8.636 0.325 RESID 19 (A): N 129.850 129.850 129.270 0.580 RESID 19 (A): HA 3.718 3.718 3.918 -0.200 RESID 19 (A): CA 56.346 56.346 55.173 1.173 RESID 19 (A): CB 19.577 19.577 18.564 1.013 RESID 19 (A): H 9.176 9.176 8.596 0.580 RESID 20 (N): N 113.712 113.712 116.597 -2.885 RESID 20 (N): HA 4.152 4.152 4.433 -0.281 RESID 20 (N): CA 55.907 55.907 56.394 -0.487 RESID 20 (N): CB 37.001 37.001 38.479 -1.478 RESID 20 (N): H 8.731 8.731 8.375 0.356 RESID 21 (E): N 117.952 117.952 117.052 0.900 RESID 21 (E): HA 4.128 4.128 4.441 -0.313 RESID 21 (E): CA 58.099 58.099 57.385 0.714 RESID 21 (E): CB 30.190 30.190 30.409 -0.219 RESID 21 (E): H 7.289 7.289 7.879 -0.590 RESID 22 (A): N 120.956 120.956 123.990 -3.034 RESID 22 (A): HA 4.111 4.111 4.202 -0.091 RESID 22 (A): CA 54.368 54.368 54.646 -0.278 RESID 22 (A): CB 19.106 19.106 18.871 0.235 RESID 22 (A): H 8.337 8.337 8.399 -0.062 RESID 23 (L): N 112.581 112.581 119.415 -6.834 RESID 23 (L): HA 4.309 4.309 4.515 -0.206 RESID 23 (L): CA 53.335 53.335 54.516 -1.181 RESID 23 (L): CB 41.111 41.111 40.795 0.315 RESID 23 (L): H 7.716 7.716 7.789 -0.073 RESID 24 (K): N 122.640 122.640 120.241 2.399 RESID 24 (K): HA 3.920 3.920 3.780 0.140 RESID 24 (K): H 7.044 7.044 7.486 -0.442 RESID 25 (D): HA 4.160 4.160 4.204 -0.044 RESID 25 (D): CA 52.643 52.643 56.328 -3.685 RESID 27 (D): HA 4.881 4.881 4.804 0.077 RESID 27 (D): CA 55.908 55.908 54.729 1.179 RESID 27 (D): CB 44.256 44.256 42.978 1.278 RESID 28 (I): N 120.259 120.259 118.148 2.111 RESID 28 (I): HA 4.573 4.573 4.381 0.192 RESID 28 (I): CA 59.769 59.769 60.599 -0.830 RESID 28 (I): CB 41.055 41.055 42.564 -1.509 RESID 28 (I): H 7.934 7.934 7.351 0.583 RESID 29 (I): N 127.457 127.457 121.507 5.950 RESID 29 (I): HA 4.659 4.659 5.005 -0.346 RESID 29 (I): CA 57.773 57.773 59.300 -1.527 RESID 29 (I): CB 40.713 40.713 43.251 -2.538 RESID 29 (I): H 9.065 9.065 9.125 -0.060 RESID 30 (G): N 111.140 111.140 109.013 2.127 RESID 30 (G): CA 44.064 44.064 43.418 0.646 RESID 30 (G): H 8.562 8.562 8.616 -0.054 RESID 31 (F): N 125.329 125.329 120.629 4.700 RESID 31 (F): HA 5.069 5.069 4.563 0.506 RESID 31 (F): CA 57.068 57.068 56.674 0.394 RESID 31 (F): CB 41.092 41.092 42.516 -1.423 RESID 31 (F): H 9.470 9.470 8.957 0.513 RESID 32 (Y): N 125.400 125.400 125.427 -0.027 RESID 32 (Y): HA 5.613 5.613 4.492 1.121 RESID 32 (Y): CA 52.968 52.968 56.567 -3.599 RESID 32 (Y): H 8.741 8.741 8.298 0.443 RESID 33 (F): N 129.909 129.909 127.773 2.136 RESID 33 (F): HA 5.192 5.192 4.552 0.640 RESID 33 (F): CA 56.531 56.531 55.455 1.076 RESID 33 (F): CB 39.000 39.000 39.381 -0.381 RESID 33 (F): H 9.387 9.387 8.026 1.361 RESID 34 (S): N 113.113 113.113 118.488 -5.375 RESID 34 (S): HA 4.879 4.879 4.299 0.580 RESID 34 (S): CB 65.434 65.434 61.338 4.096 RESID 34 (S): H 7.580 7.580 8.307 -0.727 RESID 35 (A): N 123.128 123.128 128.228 -5.100 RESID 35 (A): HA 4.738 4.738 4.282 0.456 RESID 35 (A): CA 52.077 52.077 54.645 -2.568 RESID 35 (A): CB 23.102 23.102 18.724 4.378 RESID 35 (A): H 7.802 7.802 7.975 -0.173 RESID 36 (H): N 122.771 122.771 112.722 10.049 RESID 36 (H): HA 2.823 2.823 4.269 -1.446 RESID 36 (H): CA 57.855 57.855 57.612 0.243 RESID 36 (H): CB 31.728 31.728 28.518 3.210 RESID 36 (H): H 10.288 10.288 8.252 2.036 RESID 37 (W): N 108.536 108.536 118.933 -10.397 RESID 37 (W): HA 4.223 4.223 4.552 -0.329 RESID 37 (W): CA 54.864 54.864 58.619 -3.755 RESID 37 (W): CB 29.149 29.149 29.962 -0.813 RESID 37 (W): H 6.593 6.593 8.076 -1.483 RESID 38 (C): N 125.838 125.838 118.646 7.192 RESID 38 (C): HA 4.629 4.629 3.405 1.224 RESID 38 (C): CA 56.001 56.001 56.985 -0.984 RESID 38 (C): CB 27.529 27.529 24.892 2.637 RESID 38 (C): H 6.215 6.215 7.058 -0.843 RESID 42 (R): HA 4.105 4.105 4.763 -0.658 RESID 42 (R): CA 59.824 59.824 57.214 2.611 RESID 42 (R): CB 29.910 29.910 30.881 -0.971 RESID 43 (G): N 128.650 128.650 111.743 16.907 RESID 43 (G): CA 45.937 45.937 44.965 0.972 RESID 43 (G): H 7.890 7.890 8.982 -1.092 RESID 44 (F): N 120.767 120.767 121.178 -0.411 RESID 44 (F): HA 4.730 4.730 4.747 -0.017 RESID 44 (F): CA 59.866 59.866 59.929 -0.063 RESID 44 (F): CB 40.427 40.427 40.051 0.376 RESID 44 (F): H 7.815 7.815 8.298 -0.483 RESID 45 (T): N 115.897 115.897 117.245 -1.348 RESID 45 (T): HA 3.609 3.609 4.466 -0.857 RESID 45 (T): CA 69.120 69.120 68.723 0.397 RESID 45 (T): CB 67.356 67.356 66.662 0.694 RESID 45 (T): H 8.500 8.500 8.710 -0.210 RESID 46 (P): HA 4.362 4.362 4.231 0.131 RESID 46 (P): CA 66.061 66.061 65.407 0.654 RESID 46 (P): CB 31.392 31.392 30.835 0.557 RESID 47 (I): N 117.027 117.027 116.614 0.413 RESID 47 (I): HA 3.791 3.791 3.863 -0.072 RESID 47 (I): CA 63.751 63.751 64.139 -0.388 RESID 47 (I): CB 37.475 37.475 37.995 -0.520 RESID 47 (I): H 6.655 6.655 7.192 -0.537 RESID 48 (L): N 122.971 122.971 121.738 1.233 RESID 48 (L): HA 3.786 3.786 4.075 -0.289 RESID 48 (L): CA 56.969 56.969 57.767 -0.798 RESID 48 (L): CB 41.199 41.199 41.023 0.176 RESID 48 (L): H 7.243 7.243 7.812 -0.569 RESID 49 (A): N 121.915 121.915 121.062 0.853 RESID 49 (A): HA 4.202 4.202 4.076 0.126 RESID 49 (A): CA 55.975 55.975 54.856 1.119 RESID 49 (A): CB 17.774 17.774 18.210 -0.436 RESID 49 (A): H 9.042 9.042 8.620 0.422 RESID 50 (D): N 120.079 120.079 118.235 1.844 RESID 50 (D): HA 4.427 4.427 4.559 -0.132 RESID 50 (D): CA 57.459 57.459 57.387 0.072 RESID 50 (D): CB 40.472 40.472 40.936 -0.464 RESID 50 (D): H 8.019 8.019 7.522 0.497 RESID 51 (M): N 120.355 120.355 120.757 -0.402 RESID 51 (M): HA 3.972 3.972 4.221 -0.249 RESID 51 (M): CA 59.159 59.159 57.553 1.606 RESID 51 (M): CB 31.618 31.618 32.438 -0.820 RESID 51 (M): H 7.631 7.631 7.833 -0.202 RESID 52 (Y): N 120.407 120.407 118.443 1.964 RESID 52 (Y): HA 4.044 4.044 4.567 -0.523 RESID 52 (Y): CA 62.364 62.364 59.860 2.504 RESID 52 (Y): CB 40.451 40.451 37.042 3.409 RESID 52 (Y): H 9.021 9.021 9.128 -0.107 RESID 53 (S): N 112.817 112.817 116.718 -3.901 RESID 53 (S): HA 4.027 4.027 3.538 0.489 RESID 53 (S): CA 61.640 61.640 61.115 0.525 RESID 53 (S): CB 62.744 62.744 62.876 -0.132 RESID 53 (S): H 8.386 8.386 8.016 0.370 RESID 54 (E): N 120.417 120.417 123.147 -2.730 RESID 54 (E): HA 4.016 4.016 4.065 -0.049 RESID 54 (E): CA 59.511 59.511 58.684 0.827 RESID 54 (E): CB 29.338 29.338 28.917 0.421 RESID 54 (E): H 7.375 7.375 7.769 -0.394 RESID 55 (L): N 119.441 119.441 120.424 -0.983 RESID 55 (L): HA 3.927 3.927 3.915 0.012 RESID 55 (L): CA 57.682 57.682 57.782 -0.101 RESID 55 (L): CB 40.928 40.928 42.003 -1.075 RESID 55 (L): H 7.829 7.829 8.263 -0.434 RESID 56 (V): N 120.577 120.577 120.015 0.562 RESID 56 (V): HA 3.772 3.772 3.657 0.115 RESID 56 (V): CA 66.239 66.239 67.051 -0.812 RESID 56 (V): CB 31.202 31.202 30.727 0.474 RESID 56 (V): H 8.645 8.645 8.245 0.400 RESID 57 (D): N 123.460 123.460 121.541 1.919 RESID 57 (D): HA 4.442 4.442 4.303 0.139 RESID 57 (D): CA 57.111 57.111 56.985 0.126 RESID 57 (D): CB 40.082 40.082 40.746 -0.664 RESID 57 (D): H 7.917 7.917 7.745 0.172 RESID 58 (D): N 118.978 118.978 117.579 1.399 RESID 58 (D): HA 4.840 4.840 4.647 0.193 RESID 58 (D): CA 53.803 53.803 53.826 -0.023 RESID 58 (D): CB 41.372 41.372 40.431 0.941 RESID 58 (D): H 7.359 7.359 7.495 -0.136 RESID 59 (S): N 111.821 111.821 111.994 -0.173 RESID 59 (S): HA 4.004 4.004 4.048 -0.044 RESID 59 (S): CA 58.617 58.617 58.742 -0.125 RESID 59 (S): CB 61.189 61.189 61.661 -0.472 RESID 59 (S): H 8.040 8.040 8.169 -0.129 RESID 60 (A): N 123.200 123.200 124.646 -1.446 RESID 60 (A): HA 4.349 4.349 4.147 0.202 RESID 60 (A): CA 50.440 50.440 52.274 -1.834 RESID 60 (A): CB 18.541 18.541 18.941 -0.400 RESID 60 (A): H 8.109 8.109 8.527 -0.418 RESID 61 (P): HA 4.978 4.978 4.475 0.503 RESID 61 (P): CA 62.309 62.309 63.779 -1.470 RESID 61 (P): CB 28.792 28.792 29.744 -0.952 RESID 62 (F): N 126.510 126.510 113.666 12.844 RESID 62 (F): HA 6.034 6.034 5.027 1.007 RESID 62 (F): CA 54.489 54.489 55.492 -1.003 RESID 62 (F): CB 44.450 44.450 41.436 3.014 RESID 62 (F): H 8.521 8.521 8.257 0.264 RESID 63 (E): N 126.522 126.522 120.178 6.344 RESID 63 (E): HA 5.024 5.024 2.137 2.887 RESID 63 (E): CA 52.972 52.972 52.405 0.567 RESID 63 (E): CB 34.988 34.988 33.182 1.806 RESID 63 (E): H 7.775 7.775 8.297 -0.522 RESID 64 (I): N 126.357 126.357 122.111 4.246 RESID 64 (I): HA 4.443 4.443 3.952 0.491 RESID 64 (I): CA 57.264 57.264 59.465 -2.201 RESID 64 (I): CB 38.963 38.963 40.215 -1.252 RESID 64 (I): H 9.279 9.279 7.730 1.549 RESID 65 (I): N 123.874 123.874 123.918 -0.044 RESID 65 (I): HA 4.080 4.080 4.258 -0.178 RESID 65 (I): CA 59.624 59.624 59.539 0.085 RESID 65 (I): CB 39.313 39.313 39.091 0.222 RESID 65 (I): H 8.447 8.447 8.413 0.034 RESID 66 (F): N 130.454 130.454 127.480 2.974 RESID 66 (F): HA 5.398 5.398 4.875 0.523 RESID 66 (F): CA 54.513 54.513 57.815 -3.302 RESID 66 (F): CB 40.034 40.034 39.767 0.267 RESID 66 (F): H 9.942 9.942 8.694 1.248 RESID 67 (V): N 130.593 130.593 122.023 8.570 RESID 67 (V): HA 3.930 3.930 4.812 -0.882 RESID 67 (V): CA 60.704 60.704 59.675 1.029 RESID 67 (V): CB 31.645 31.645 35.702 -4.057 RESID 67 (V): H 9.013 9.013 7.661 1.352 RESID 68 (S): N 121.628 121.628 112.957 8.671 RESID 68 (S): HA 4.388 4.388 4.358 0.030 RESID 68 (S): CA 58.545 58.545 57.915 0.630 RESID 68 (S): CB 65.099 65.099 64.225 0.874 RESID 68 (S): H 8.722 8.722 8.623 0.099 RESID 69 (S): N 123.847 123.847 117.958 5.889 RESID 69 (S): HA 5.054 5.054 4.281 0.773 RESID 69 (S): CA 58.019 58.019 59.853 -1.834 RESID 69 (S): CB 62.658 62.658 62.466 0.192 RESID 69 (S): H 8.317 8.317 8.733 -0.416 RESID 70 (D): N 121.367 121.367 121.731 -0.364 RESID 70 (D): HA 4.862 4.862 5.202 -0.340 RESID 70 (D): CA 57.500 57.500 54.207 3.293 RESID 70 (D): CB 43.024 43.024 42.293 0.731 RESID 70 (D): H 9.394 9.394 8.987 0.407 RESID 71 (R): N 119.732 119.732 119.903 -0.171 RESID 71 (R): HA 4.189 4.189 2.345 1.844 RESID 71 (R): CA 57.946 57.946 56.946 1.000 RESID 71 (R): CB 30.408 30.408 28.778 1.630 RESID 71 (R): H 9.984 9.984 7.955 2.029 RESID 72 (S): N 109.111 109.111 112.483 -3.372 RESID 72 (S): HA 4.341 4.341 4.110 0.231 RESID 72 (S): CA 57.149 57.149 56.353 0.796 RESID 72 (S): CB 65.998 65.998 61.902 4.096 RESID 72 (S): H 7.284 7.284 7.391 -0.107 RESID 73 (E): N 124.185 124.185 125.481 -1.296 RESID 73 (E): HA 2.976 2.976 3.492 -0.516 RESID 73 (E): CA 59.207 59.207 59.480 -0.273 RESID 73 (E): CB 30.047 30.047 29.075 0.972 RESID 73 (E): H 8.626 8.626 8.760 -0.134 RESID 74 (D): N 117.913 117.913 118.302 -0.389 RESID 74 (D): HA 4.458 4.458 4.113 0.345 RESID 74 (D): CA 57.830 57.830 57.072 0.758 RESID 74 (D): CB 40.244 40.244 40.462 -0.218 RESID 74 (D): H 8.207 8.207 8.036 0.171 RESID 75 (D): N 120.112 120.112 120.239 -0.127 RESID 75 (D): HA 4.262 4.262 4.345 -0.083 RESID 75 (D): CA 57.515 57.515 56.840 0.675 RESID 75 (D): CB 41.136 41.136 39.934 1.202 RESID 75 (D): H 7.859 7.859 8.084 -0.225 RESID 76 (M): N 121.229 121.229 119.696 1.533 RESID 76 (M): HA 4.355 4.355 3.859 0.496 RESID 76 (M): CA 59.524 59.524 59.262 0.262 RESID 76 (M): CB 31.829 31.829 32.546 -0.717 RESID 76 (M): H 7.635 7.635 7.488 0.147 RESID 77 (F): N 116.424 116.424 115.352 1.072 RESID 77 (F): HA 4.254 4.254 4.352 -0.098 RESID 77 (F): CA 63.403 63.403 57.547 5.856 RESID 77 (F): CB 38.677 38.677 37.026 1.651 RESID 77 (F): H 7.809 7.809 6.902 0.907 RESID 78 (Q): N 121.132 121.132 120.521 0.611 RESID 78 (Q): HA 4.001 4.001 4.069 -0.068 RESID 78 (Q): CA 59.255 59.255 59.084 0.171 RESID 78 (Q): CB 27.991 27.991 28.553 -0.562 RESID 78 (Q): H 8.378 8.378 8.543 -0.165 RESID 79 (Y): N 120.392 120.392 119.902 0.490 RESID 79 (Y): HA 4.251 4.251 4.291 -0.040 RESID 79 (Y): CA 56.748 56.748 61.252 -4.504 RESID 79 (Y): CB 37.493 37.493 38.651 -1.158 RESID 79 (Y): H 8.211 8.211 8.009 0.202 RESID 80 (M): N 116.007 116.007 117.402 -1.395 RESID 80 (M): HA 3.102 3.102 4.340 -1.238 RESID 80 (M): CA 59.245 59.245 58.195 1.050 RESID 80 (M): CB 34.241 34.241 33.087 1.154 RESID 80 (M): H 7.858 7.858 7.629 0.229 RESID 81 (M): N 115.868 115.868 118.168 -2.300 RESID 81 (M): HA 4.026 4.026 4.355 -0.329 RESID 81 (M): CA 57.124 57.124 57.942 -0.818 RESID 81 (M): CB 31.568 31.568 32.843 -1.275 RESID 81 (M): H 8.344 8.344 7.691 0.653 RESID 82 (E): N 119.568 119.568 118.694 0.874 RESID 82 (E): HA 4.081 4.081 4.026 0.055 RESID 82 (E): CA 59.506 59.506 58.214 1.292 RESID 82 (E): CB 31.068 31.068 29.501 1.567 RESID 82 (E): H 8.174 8.174 7.945 0.229 RESID 83 (S): N 106.148 106.148 111.874 -5.726 RESID 83 (S): HA 4.723 4.723 4.424 0.299 RESID 83 (S): CA 58.177 58.177 58.911 -0.734 RESID 83 (S): CB 66.549 66.549 63.145 3.405 RESID 83 (S): H 7.883 7.883 7.416 0.467 RESID 84 (H): N 119.993 119.993 121.877 -1.884 RESID 84 (H): HA 3.766 3.766 4.113 -0.347 RESID 84 (H): CA 57.834 57.834 55.860 1.974 RESID 84 (H): CB 30.971 30.971 30.747 0.224 RESID 84 (H): H 7.732 7.732 7.236 0.496 RESID 85 (G): CA 44.663 44.663 45.006 -0.343 RESID 86 (D): N 121.042 121.042 124.125 -3.083 RESID 86 (D): HA 4.701 4.701 4.777 -0.076 RESID 86 (D): CA 53.352 53.352 53.096 0.256 RESID 86 (D): CB 38.923 38.923 38.952 -0.029 RESID 86 (D): H 8.616 8.616 8.354 0.262 RESID 87 (W): N 118.463 118.463 119.161 -0.698 RESID 87 (W): HA 5.075 5.075 4.738 0.337 RESID 87 (W): CA 54.955 54.955 57.939 -2.984 RESID 87 (W): CB 27.092 27.092 29.978 -2.886 RESID 87 (W): H 7.293 7.293 7.511 -0.218 RESID 88 (L): N 117.483 117.483 118.045 -0.562 RESID 88 (L): HA 5.205 5.205 4.780 0.425 RESID 88 (L): CA 53.637 53.637 53.885 -0.248 RESID 88 (L): CB 46.927 46.927 45.904 1.023 RESID 88 (L): H 7.857 7.857 8.511 -0.654 RESID 89 (A): N 119.521 119.521 121.759 -2.238 RESID 89 (A): HA 5.492 5.492 4.967 0.525 RESID 89 (A): CA 51.070 51.070 51.087 -0.017 RESID 89 (A): CB 23.184 23.184 22.112 1.072 RESID 89 (A): H 9.062 9.062 8.418 0.644 RESID 90 (I): N 121.459 121.459 124.977 -3.518 RESID 90 (I): HA 4.367 4.367 4.340 0.027 RESID 90 (I): CA 59.316 59.316 59.377 -0.061 RESID 90 (I): CB 39.208 39.208 37.614 1.595 RESID 90 (I): H 7.955 7.955 8.055 -0.100 RESID 91 (P): HA 4.192 4.192 4.648 -0.456 RESID 91 (P): CA 64.387 64.387 63.209 1.178 RESID 91 (P): CB 31.901 31.901 31.871 0.030 RESID 92 (Y): N 125.534 125.534 119.442 6.092 RESID 92 (Y): HA 3.849 3.849 4.136 -0.287 RESID 92 (Y): CA 60.635 60.635 59.626 1.009 RESID 92 (Y): CB 39.190 39.190 37.560 1.629 RESID 92 (Y): H 8.882 8.882 8.530 0.352 RESID 93 (R): N 122.924 122.924 117.953 4.971 RESID 93 (R): HA 3.427 3.427 4.027 -0.600 RESID 93 (R): CA 57.434 57.434 55.794 1.640 RESID 93 (R): CB 27.798 27.798 29.568 -1.770 RESID 93 (R): H 8.907 8.907 7.487 1.420 RESID 94 (S): N 112.618 112.618 115.887 -3.269 RESID 94 (S): HA 4.427 4.427 4.685 -0.258 RESID 94 (S): CA 57.839 57.839 55.436 2.403 RESID 94 (S): CB 65.984 65.984 62.153 3.831 RESID 94 (S): H 7.564 7.564 8.565 -1.001 RESID 95 (G): CA 48.202 48.202 48.365 -0.163 RESID 96 (P): HA 4.331 4.331 4.147 0.184 RESID 96 (P): CA 65.763 65.763 65.303 0.460 RESID 96 (P): CB 31.787 31.787 31.273 0.514 RESID 97 (A): N 118.058 118.058 119.281 -1.223 RESID 97 (A): HA 3.840 3.840 4.271 -0.431 RESID 97 (A): CA 55.311 55.311 55.132 0.179 RESID 97 (A): CB 17.730 17.730 18.570 -0.840 RESID 97 (A): H 7.086 7.086 8.886 -1.800 RESID 98 (S): N 116.381 116.381 116.232 0.149 RESID 98 (S): HA 4.070 4.070 4.119 -0.049 RESID 98 (S): CA 61.361 61.361 62.180 -0.819 RESID 98 (S): CB 62.183 62.183 62.735 -0.552 RESID 98 (S): H 7.828 7.828 8.574 -0.746 RESID 99 (N): N 121.093 121.093 120.293 0.800 RESID 99 (N): HA 4.197 4.197 4.340 -0.143 RESID 99 (N): CA 55.886 55.886 56.178 -0.292 RESID 99 (N): CB 37.363 37.363 38.411 -1.048 RESID 99 (N): H 8.356 8.356 7.816 0.540 RESID 100 (V): N 119.270 119.270 119.724 -0.454 RESID 100 (V): HA 3.333 3.333 3.641 -0.308 RESID 100 (V): CA 66.160 66.160 67.150 -0.990 RESID 100 (V): CB 31.516 31.516 31.033 0.483 RESID 100 (V): H 8.296 8.296 7.658 0.638 RESID 101 (T): N 116.662 116.662 116.210 0.452 RESID 101 (T): HA 3.724 3.724 3.764 -0.040 RESID 101 (T): CA 67.133 67.133 66.515 0.618 RESID 101 (T): CB 68.846 68.846 67.977 0.869 RESID 101 (T): H 7.319 7.319 7.509 -0.190 RESID 102 (A): N 120.931 120.931 122.692 -1.761 RESID 102 (A): HA 4.024 4.024 4.090 -0.066 RESID 102 (A): CA 54.125 54.125 54.476 -0.351 RESID 102 (A): CB 18.201 18.201 18.158 0.043 RESID 102 (A): H 7.539 7.539 8.373 -0.834 RESID 103 (K): N 119.846 119.846 118.631 1.215 RESID 103 (K): HA 3.687 3.687 4.028 -0.341 RESID 103 (K): CA 58.707 58.707 58.219 0.488 RESID 103 (K): CB 32.022 32.022 32.376 -0.354 RESID 103 (K): H 7.896 7.896 7.905 -0.009 RESID 104 (Y): N 112.332 112.332 117.213 -4.881 RESID 104 (Y): HA 4.578 4.578 4.304 0.274 RESID 104 (Y): CA 57.934 57.934 59.418 -1.484 RESID 104 (Y): CB 38.245 38.245 38.672 -0.427 RESID 104 (Y): H 6.948 6.948 7.694 -0.746 RESID 105 (G): N 108.921 108.921 107.537 1.384 RESID 105 (G): CA 47.053 47.053 45.431 1.622 RESID 105 (G): H 7.505 7.505 7.461 0.044 RESID 106 (I): N 117.119 117.119 121.310 -4.191 RESID 106 (I): HA 3.729 3.729 3.910 -0.181 RESID 106 (I): CA 59.402 59.402 62.877 -3.474 RESID 106 (I): CB 35.437 35.437 37.465 -2.029 RESID 106 (I): H 7.119 7.119 7.895 -0.776 RESID 107 (T): HA 4.285 4.285 4.189 0.096 RESID 107 (T): CA 60.991 60.991 62.402 -1.411 RESID 107 (T): CB 69.799 69.799 68.224 1.575 RESID 108 (G): N 110.872 110.872 108.806 2.066 RESID 108 (G): CA 44.987 44.987 44.335 0.652 RESID 108 (G): H 7.633 7.633 7.992 -0.359 RESID 109 (I): N 112.955 112.955 119.214 -6.259 RESID 109 (I): HA 4.391 4.391 4.222 0.169 RESID 109 (I): CA 58.377 58.377 57.670 0.707 RESID 109 (I): CB 39.976 39.976 36.127 3.849 RESID 109 (I): H 7.735 7.735 7.510 0.225 RESID 110 (P): HA 5.134 5.134 4.750 0.384 RESID 110 (P): CA 61.464 61.464 62.472 -1.008 RESID 110 (P): CB 36.267 36.267 32.389 3.878 RESID 111 (A): N 122.173 122.173 124.663 -2.490 RESID 111 (A): HA 4.641 4.641 4.559 0.082 RESID 111 (A): CA 51.798 51.798 51.874 -0.076 RESID 111 (A): CB 22.743 22.743 22.503 0.239 RESID 111 (A): H 8.723 8.723 8.252 0.471 RESID 112 (L): N 126.013 126.013 121.635 4.378 RESID 112 (L): HA 5.749 5.749 5.152 0.597 RESID 112 (L): CA 53.943 53.943 53.670 0.273 RESID 112 (L): CB 44.871 44.871 45.664 -0.794 RESID 112 (L): H 9.376 9.376 8.351 1.025 RESID 113 (V): N 129.217 129.217 125.630 3.587 RESID 113 (V): HA 4.415 4.415 4.131 0.284 RESID 113 (V): CA 61.503 61.503 60.482 1.021 RESID 113 (V): CB 34.724 34.724 33.633 1.091 RESID 113 (V): H 9.041 9.041 8.765 0.276 RESID 114 (I): N 127.341 127.341 128.903 -1.562 RESID 114 (I): HA 4.587 4.587 4.420 0.167 RESID 114 (I): CA 57.496 57.496 58.490 -0.994 RESID 114 (I): CB 35.291 35.291 38.318 -3.027 RESID 114 (I): H 8.931 8.931 7.946 0.985 RESID 115 (V): N 123.619 123.619 122.739 0.880 RESID 115 (V): HA 4.977 4.977 4.860 0.117 RESID 115 (V): CA 59.128 59.128 59.038 0.089 RESID 115 (V): CB 36.184 36.184 35.671 0.513 RESID 115 (V): H 9.395 9.395 8.800 0.595 RESID 116 (K): N 120.342 120.342 123.113 -2.771 RESID 116 (K): HA 4.750 4.750 4.347 0.403 RESID 116 (K): CA 56.252 56.252 56.515 -0.263 RESID 116 (K): CB 34.246 34.246 33.081 1.165 RESID 116 (K): H 8.757 8.757 9.058 -0.301 RESID 117 (K): N 120.924 120.924 119.311 1.613 RESID 117 (K): HA 3.767 3.767 4.199 -0.432 RESID 117 (K): CA 59.716 59.716 58.822 0.894 RESID 117 (K): CB 31.720 31.720 32.576 -0.856 RESID 117 (K): H 7.816 7.816 8.135 -0.319 RESID 118 (D): N 113.398 113.398 117.541 -4.143 RESID 118 (D): HA 4.321 4.321 4.608 -0.287 RESID 118 (D): CA 53.613 53.613 55.255 -1.641 RESID 118 (D): CB 39.919 39.919 40.899 -0.980 RESID 118 (D): H 7.467 7.467 8.480 -1.014 RESID 119 (G): N 109.597 109.597 105.899 3.698 RESID 119 (G): CA 44.876 44.876 44.958 -0.082 RESID 119 (G): H 8.727 8.727 8.169 0.558 RESID 120 (T): N 119.672 119.672 115.673 3.999 RESID 120 (T): HA 3.904 3.904 4.176 -0.272 RESID 120 (T): CA 64.691 64.691 63.029 1.662 RESID 120 (T): CB 68.816 68.816 69.138 -0.322 RESID 120 (T): H 8.269 8.269 7.807 0.462 RESID 121 (L): N 129.303 129.303 125.012 4.291 RESID 121 (L): HA 4.136 4.136 4.294 -0.158 RESID 121 (L): CA 56.730 56.730 55.158 1.572 RESID 121 (L): CB 42.736 42.736 43.581 -0.845 RESID 121 (L): H 8.775 8.775 8.497 0.278 RESID 122 (I): N 126.490 126.490 122.729 3.761 RESID 122 (I): HA 4.104 4.104 4.301 -0.197 RESID 122 (I): CA 62.904 62.904 61.232 1.672 RESID 122 (I): CB 38.394 38.394 40.935 -2.541 RESID 122 (I): H 8.996 8.996 7.885 1.111 RESID 123 (S): N 109.492 109.492 115.885 -6.393 RESID 123 (S): HA 4.682 4.682 4.646 0.035 RESID 123 (S): CA 56.933 56.933 57.266 -0.333 RESID 123 (S): CB 65.242 65.242 65.539 -0.297 RESID 123 (S): H 7.883 7.883 7.672 0.211 RESID 124 (M): N 125.779 125.779 123.780 1.999 RESID 124 (M): HA 4.802 4.802 4.222 0.580 RESID 124 (M): CA 54.851 54.851 57.360 -2.509 RESID 124 (M): CB 31.795 31.795 32.224 -0.429 RESID 124 (M): H 9.306 9.306 8.455 0.851 RESID 125 (N): N 120.193 120.193 119.336 0.857 RESID 125 (N): HA 5.281 5.281 4.623 0.658 RESID 125 (N): CA 51.599 51.599 53.335 -1.736 RESID 125 (N): CB 38.458 38.458 37.493 0.965 RESID 125 (N): H 8.668 8.668 8.433 0.235 RESID 126 (G): N 107.012 107.012 107.242 -0.230 RESID 126 (G): CA 48.235 48.235 44.996 3.239 RESID 126 (G): H 7.797 7.797 8.874 -1.077 RESID 127 (R): N 120.831 120.831 122.805 -1.974 RESID 127 (R): HA 3.910 3.910 4.323 -0.413 RESID 127 (R): CA 59.246 59.246 60.202 -0.956 RESID 127 (R): CB 29.783 29.783 30.017 -0.234 RESID 127 (R): H 8.532 8.532 8.037 0.495 RESID 128 (G): N 106.888 106.888 105.980 0.908 RESID 128 (G): CA 46.893 46.893 47.005 -0.112 RESID 128 (G): H 7.772 7.772 8.997 -1.225 RESID 129 (E): N 122.097 122.097 121.536 0.561 RESID 129 (E): HA 4.050 4.050 4.074 -0.024 RESID 129 (E): CA 59.847 59.847 59.265 0.582 RESID 129 (E): CB 29.415 29.415 29.557 -0.142 RESID 129 (E): H 8.182 8.182 7.990 0.192 RESID 130 (V): N 119.726 119.726 120.465 -0.739 RESID 130 (V): HA 3.627 3.627 3.241 0.386 RESID 130 (V): CA 66.988 66.988 66.319 0.669 RESID 130 (V): CB 31.900 31.900 31.398 0.502 RESID 130 (V): H 8.694 8.694 8.468 0.226 RESID 131 (Q): N 118.808 118.808 116.583 2.225 RESID 131 (Q): HA 3.985 3.985 3.916 0.069 RESID 131 (Q): CA 59.851 59.851 58.214 1.637 RESID 131 (Q): CB 28.784 28.784 28.210 0.574 RESID 131 (Q): H 8.431 8.431 8.053 0.378 RESID 132 (S): N 109.979 109.979 113.437 -3.458 RESID 132 (S): HA 4.408 4.408 4.360 0.048 RESID 132 (S): CA 60.679 60.679 60.416 0.263 RESID 132 (S): CB 64.038 64.038 63.736 0.302 RESID 132 (S): H 7.854 7.854 7.890 -0.036 RESID 133 (L): N 118.698 118.698 120.829 -2.131 RESID 133 (L): HA 4.487 4.487 4.526 -0.039 RESID 133 (L): CA 54.887 54.887 54.593 0.294 RESID 133 (L): CB 44.817 44.817 42.491 2.326 RESID 133 (L): H 8.360 8.360 8.141 0.219 RESID 134 (G): N 112.911 112.911 108.312 4.599 RESID 134 (G): CA 44.954 44.954 45.947 -0.994 RESID 134 (G): H 8.593 8.593 8.102 0.491 RESID 135 (P): HA 4.082 4.082 4.239 -0.157 RESID 135 (P): CA 65.072 65.072 64.359 0.713 RESID 135 (P): CB 31.842 31.842 31.598 0.244 RESID 136 (R): N 117.221 117.221 118.974 -1.753 RESID 136 (R): HA 3.993 3.993 4.234 -0.241 RESID 136 (R): CA 57.940 57.940 58.474 -0.534 RESID 136 (R): CB 28.873 28.873 29.278 -0.405 RESID 136 (R): H 7.372 7.372 8.070 -0.698 RESID 137 (A): N 122.743 122.743 123.181 -0.438 RESID 137 (A): HA 3.297 3.297 4.079 -0.782 RESID 137 (A): CA 54.266 54.266 54.068 0.198 RESID 137 (A): CB 17.601 17.601 17.954 -0.353 RESID 137 (A): H 7.977 7.977 7.807 0.170 RESID 138 (F): N 113.225 113.225 119.482 -6.257 RESID 138 (F): HA 3.412 3.412 3.945 -0.533 RESID 138 (F): CA 60.876 60.876 60.758 0.118 RESID 138 (F): CB 39.989 39.989 38.709 1.280 RESID 138 (F): H 6.594 6.594 7.669 -1.075 RESID 139 (Q): N 114.760 114.760 117.383 -2.623 RESID 139 (Q): HA 3.663 3.663 3.538 0.125 RESID 139 (Q): CA 58.134 58.134 58.651 -0.517 RESID 139 (Q): CB 27.627 27.627 28.514 -0.887 RESID 139 (Q): H 6.994 6.994 7.654 -0.660 RESID 140 (N): N 115.701 115.701 117.102 -1.401 RESID 140 (N): HA 4.297 4.297 4.536 -0.239 RESID 140 (N): CA 55.090 55.090 55.839 -0.749 RESID 140 (N): CB 37.213 37.213 38.816 -1.603 RESID 140 (N): H 6.664 6.664 8.466 -1.802 RESID 141 (W): N 121.066 121.066 119.104 1.962 RESID 141 (W): HA 4.417 4.417 4.520 -0.103 RESID 141 (W): CA 57.380 57.380 59.059 -1.679 RESID 141 (W): CB 28.675 28.675 29.320 -0.645 RESID 141 (W): H 7.326 7.326 8.303 -0.977 RESID 142 (A): N 117.032 117.032 116.377 0.655 RESID 142 (A): HA 3.925 3.925 4.406 -0.481 RESID 142 (A): CA 52.776 52.776 50.764 2.013 RESID 142 (A): CB 18.420 18.420 19.729 -1.308 RESID 142 (A): H 7.772 7.772 7.327 0.445 N HA C CA CB H RESID 4 (I): -3.125 0.221 ----- -2.663 1.292 -0.962 RESID 5 (Q): -1.340 -0.055 ----- -0.407 0.174 -1.043 RESID 6 (G): 1.839 ----- ----- 1.289 ----- 0.088 RESID 7 (I): -2.219 -0.096 ----- 1.126 -0.090 -0.508 RESID 8 (K): 1.979 -0.091 ----- -0.741 -0.205 -0.250 RESID 9 (L): 2.778 0.297 ----- -1.944 -2.633 0.088 RESID 10 (V): -7.173 0.542 ----- -1.365 1.348 0.644 RESID 11 (K): -5.427 0.071 ----- 0.135 1.410 -0.833 RESID 12 (K): -2.484 0.534 ----- -0.531 1.136 0.708 RESID 13 (N): -2.626 0.009 ----- -1.330 -0.699 -0.818 RESID 14 (R): -3.416 0.221 ----- 1.255 -1.270 0.314 RESID 15 (C): 1.867 -0.232 ----- 2.973 -2.914 -0.071 RESID 16 (E): 1.028 -0.234 ----- 0.370 0.000 0.223 RESID 17 (V): 1.005 0.118 ----- -0.837 0.272 0.121 RESID 18 (N): 4.179 -0.330 ----- 1.009 -0.577 0.325 RESID 19 (A): 0.580 -0.200 ----- 1.173 1.013 0.580 RESID 20 (N): -2.885 -0.281 ----- -0.487 -1.478 0.356 RESID 21 (E): 0.900 -0.313 ----- 0.714 -0.219 -0.590 RESID 22 (A): -3.034 -0.091 ----- -0.278 0.235 -0.062 RESID 23 (L): -6.834 -0.206 ----- -1.181 0.315 -0.073 RESID 24 (K): 2.399 0.140 ----- ----- ----- -0.442 RESID 25 (D): ----- -0.044 ----- -3.685 ----- ----- RESID 27 (D): ----- 0.077 ----- 1.179 1.278 ----- RESID 28 (I): 2.111 0.192 ----- -0.830 -1.509 0.583 RESID 29 (I): 5.950 -0.346 ----- -1.527 -2.538 -0.060 RESID 30 (G): 2.127 ----- ----- 0.646 ----- -0.054 RESID 31 (F): 4.700 0.506 ----- 0.394 -1.423 0.513 RESID 32 (Y): -0.027 1.121 ----- -3.599 ----- 0.443 RESID 33 (F): 2.136 0.640 ----- 1.076 -0.381 1.361 RESID 34 (S): -5.375 0.580 ----- ----- 4.096 -0.727 RESID 35 (A): -5.100 0.456 ----- -2.568 4.378 -0.173 RESID 36 (H): 10.049 -1.446 ----- 0.243 3.210 2.036 RESID 37 (W): -10.397 -0.329 ----- -3.755 -0.813 -1.483 RESID 38 (C): 7.192 1.224 ----- -0.984 2.637 -0.843 RESID 42 (R): ----- -0.658 ----- 2.611 -0.971 ----- RESID 43 (G): 16.907 ----- ----- 0.972 ----- -1.092 RESID 44 (F): -0.411 -0.017 ----- -0.063 0.376 -0.483 RESID 45 (T): -1.348 -0.857 ----- 0.397 0.694 -0.210 RESID 46 (P): ----- 0.131 ----- 0.654 0.557 ----- RESID 47 (I): 0.413 -0.072 ----- -0.388 -0.520 -0.537 RESID 48 (L): 1.233 -0.289 ----- -0.798 0.176 -0.569 RESID 49 (A): 0.853 0.126 ----- 1.119 -0.436 0.422 RESID 50 (D): 1.844 -0.132 ----- 0.072 -0.464 0.497 RESID 51 (M): -0.402 -0.249 ----- 1.606 -0.820 -0.202 RESID 52 (Y): 1.964 -0.523 ----- 2.504 3.409 -0.107 RESID 53 (S): -3.901 0.489 ----- 0.525 -0.132 0.370 RESID 54 (E): -2.730 -0.049 ----- 0.827 0.421 -0.394 RESID 55 (L): -0.983 0.012 ----- -0.101 -1.075 -0.434 RESID 56 (V): 0.562 0.115 ----- -0.812 0.474 0.400 RESID 57 (D): 1.919 0.139 ----- 0.126 -0.664 0.172 RESID 58 (D): 1.399 0.193 ----- -0.023 0.941 -0.136 RESID 59 (S): -0.173 -0.044 ----- -0.125 -0.472 -0.129 RESID 60 (A): -1.446 0.202 ----- -1.834 -0.400 -0.418 RESID 61 (P): ----- 0.503 ----- -1.470 -0.952 ----- RESID 62 (F): 12.844 1.007 ----- -1.003 3.014 0.264 RESID 63 (E): 6.344 2.887 ----- 0.567 1.806 -0.522 RESID 64 (I): 4.246 0.491 ----- -2.201 -1.252 1.549 RESID 65 (I): -0.044 -0.178 ----- 0.085 0.222 0.034 RESID 66 (F): 2.974 0.523 ----- -3.302 0.267 1.248 RESID 67 (V): 8.570 -0.882 ----- 1.029 -4.057 1.352 RESID 68 (S): 8.671 0.030 ----- 0.630 0.874 0.099 RESID 69 (S): 5.889 0.773 ----- -1.834 0.192 -0.416 RESID 70 (D): -0.364 -0.340 ----- 3.293 0.731 0.407 RESID 71 (R): -0.171 1.844 ----- 1.000 1.630 2.029 RESID 72 (S): -3.372 0.231 ----- 0.796 4.096 -0.107 RESID 73 (E): -1.296 -0.516 ----- -0.273 0.972 -0.134 RESID 74 (D): -0.389 0.345 ----- 0.758 -0.218 0.171 RESID 75 (D): -0.127 -0.083 ----- 0.675 1.202 -0.225 RESID 76 (M): 1.533 0.496 ----- 0.262 -0.717 0.147 RESID 77 (F): 1.072 -0.098 ----- 5.856 1.651 0.907 RESID 78 (Q): 0.611 -0.068 ----- 0.171 -0.562 -0.165 RESID 79 (Y): 0.490 -0.040 ----- -4.504 -1.158 0.202 RESID 80 (M): -1.395 -1.238 ----- 1.050 1.154 0.229 RESID 81 (M): -2.300 -0.329 ----- -0.818 -1.275 0.653 RESID 82 (E): 0.874 0.055 ----- 1.292 1.567 0.229 RESID 83 (S): -5.726 0.299 ----- -0.734 3.405 0.467 RESID 84 (H): -1.884 -0.347 ----- 1.974 0.224 0.496 RESID 85 (G): ----- ----- ----- -0.343 ----- ----- RESID 86 (D): -3.083 -0.076 ----- 0.256 -0.029 0.262 RESID 87 (W): -0.698 0.337 ----- -2.984 -2.886 -0.218 RESID 88 (L): -0.562 0.425 ----- -0.248 1.023 -0.654 RESID 89 (A): -2.238 0.525 ----- -0.017 1.072 0.644 RESID 90 (I): -3.518 0.027 ----- -0.061 1.595 -0.100 RESID 91 (P): ----- -0.456 ----- 1.178 0.030 ----- RESID 92 (Y): 6.092 -0.287 ----- 1.009 1.629 0.352 RESID 93 (R): 4.971 -0.600 ----- 1.640 -1.770 1.420 RESID 94 (S): -3.269 -0.258 ----- 2.403 3.831 -1.001 RESID 95 (G): ----- ----- ----- -0.163 ----- ----- RESID 96 (P): ----- 0.184 ----- 0.460 0.514 ----- RESID 97 (A): -1.223 -0.431 ----- 0.179 -0.840 -1.800 RESID 98 (S): 0.149 -0.049 ----- -0.819 -0.552 -0.746 RESID 99 (N): 0.800 -0.143 ----- -0.292 -1.048 0.540 RESID 100 (V): -0.454 -0.308 ----- -0.990 0.483 0.638 RESID 101 (T): 0.452 -0.040 ----- 0.618 0.869 -0.190 RESID 102 (A): -1.761 -0.066 ----- -0.351 0.043 -0.834 RESID 103 (K): 1.215 -0.341 ----- 0.488 -0.354 -0.009 RESID 104 (Y): -4.881 0.274 ----- -1.484 -0.427 -0.746 RESID 105 (G): 1.384 ----- ----- 1.622 ----- 0.044 RESID 106 (I): -4.191 -0.181 ----- -3.474 -2.029 -0.776 RESID 107 (T): ----- 0.096 ----- -1.411 1.575 ----- RESID 108 (G): 2.066 ----- ----- 0.652 ----- -0.359 RESID 109 (I): -6.259 0.169 ----- 0.707 3.849 0.225 RESID 110 (P): ----- 0.384 ----- -1.008 3.878 ----- RESID 111 (A): -2.490 0.082 ----- -0.076 0.239 0.471 RESID 112 (L): 4.378 0.597 ----- 0.273 -0.794 1.025 RESID 113 (V): 3.587 0.284 ----- 1.021 1.091 0.276 RESID 114 (I): -1.562 0.167 ----- -0.994 -3.027 0.985 RESID 115 (V): 0.880 0.117 ----- 0.089 0.513 0.595 RESID 116 (K): -2.771 0.403 ----- -0.263 1.165 -0.301 RESID 117 (K): 1.613 -0.432 ----- 0.894 -0.856 -0.319 RESID 118 (D): -4.143 -0.287 ----- -1.641 -0.980 -1.014 RESID 119 (G): 3.698 ----- ----- -0.082 ----- 0.558 RESID 120 (T): 3.999 -0.272 ----- 1.662 -0.322 0.462 RESID 121 (L): 4.291 -0.158 ----- 1.572 -0.845 0.278 RESID 122 (I): 3.761 -0.197 ----- 1.672 -2.541 1.111 RESID 123 (S): -6.393 0.035 ----- -0.333 -0.297 0.211 RESID 124 (M): 1.999 0.580 ----- -2.509 -0.429 0.851 RESID 125 (N): 0.857 0.658 ----- -1.736 0.965 0.235 RESID 126 (G): -0.230 ----- ----- 3.239 ----- -1.077 RESID 127 (R): -1.974 -0.413 ----- -0.956 -0.234 0.495 RESID 128 (G): 0.908 ----- ----- -0.112 ----- -1.225 RESID 129 (E): 0.561 -0.024 ----- 0.582 -0.142 0.192 RESID 130 (V): -0.739 0.386 ----- 0.669 0.502 0.226 RESID 131 (Q): 2.225 0.069 ----- 1.637 0.574 0.378 RESID 132 (S): -3.458 0.048 ----- 0.263 0.302 -0.036 RESID 133 (L): -2.131 -0.039 ----- 0.294 2.326 0.219 RESID 134 (G): 4.599 ----- ----- -0.994 ----- 0.491 RESID 135 (P): ----- -0.157 ----- 0.713 0.244 ----- RESID 136 (R): -1.753 -0.241 ----- -0.534 -0.405 -0.698 RESID 137 (A): -0.438 -0.782 ----- 0.198 -0.353 0.170 RESID 138 (F): -6.257 -0.533 ----- 0.118 1.280 -1.075 RESID 139 (Q): -2.623 0.125 ----- -0.517 -0.887 -0.660 RESID 140 (N): -1.401 -0.239 ----- -0.749 -1.603 -1.802 RESID 141 (W): 1.962 -0.103 ----- -1.679 -0.645 -0.977 RESID 142 (A): 0.655 -0.481 ----- 2.013 -1.308 0.445 DATA CS_STAT_INFO N RMS: 3.929 ppm Count: 123 Average Difference: -0.250 +/- 3.938 ppm DATA CS_STAT_INFO HA RMS: 0.525 ppm Count: 147 Average Difference: -0.032 +/- 0.526 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.511 ppm Count: 134 Average Difference: 0.033 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 122 Average Difference: -0.185 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 123 Average Difference: -0.021 +/- 0.697 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.142 0.481 RESID 3 (F): CA 57.933 57.933 60.200 -2.267 RESID 3 (F): CB 38.383 38.383 39.225 -0.842 RESID 4 (I): N 112.467 112.467 112.487 -0.020 RESID 4 (I): HA 4.450 4.450 4.367 0.083 RESID 4 (I): CA 59.220 59.220 61.548 -2.328 RESID 4 (I): CB 38.837 38.837 38.794 0.043 RESID 4 (I): H 7.069 7.069 7.866 -0.797 RESID 5 (Q): N 120.035 120.035 122.647 -2.612 RESID 5 (Q): HA 4.022 4.022 4.037 -0.015 RESID 5 (Q): CA 57.379 57.379 57.489 -0.110 RESID 5 (Q): CB 28.378 28.378 28.809 -0.431 RESID 5 (Q): H 7.269 7.269 8.294 -1.025 RESID 6 (G): N 111.913 111.913 110.534 1.379 RESID 6 (G): CA 46.222 46.222 44.715 1.507 RESID 6 (G): H 8.616 8.616 8.730 -0.114 RESID 7 (I): N 114.203 114.203 115.479 -1.276 RESID 7 (I): HA 4.692 4.692 4.615 0.077 RESID 7 (I): CA 60.192 60.192 59.069 1.123 RESID 7 (I): CB 39.846 39.846 39.663 0.183 RESID 7 (I): H 7.209 7.209 7.402 -0.193 RESID 8 (K): N 120.089 120.089 118.877 1.212 RESID 8 (K): HA 4.835 4.835 4.935 -0.100 RESID 8 (K): CA 55.430 55.430 55.992 -0.562 RESID 8 (K): CB 33.160 33.160 33.747 -0.587 RESID 8 (K): H 8.000 8.000 8.452 -0.452 RESID 9 (L): N 120.612 120.612 118.045 2.567 RESID 9 (L): HA 4.935 4.935 4.597 0.338 RESID 9 (L): CA 52.867 52.867 54.716 -1.849 RESID 9 (L): CB 44.827 44.827 47.408 -2.582 RESID 9 (L): H 8.624 8.624 8.693 -0.069 RESID 10 (V): N 113.845 113.845 121.567 -7.722 RESID 10 (V): HA 5.527 5.527 5.018 0.509 RESID 10 (V): CA 59.176 59.176 60.420 -1.244 RESID 10 (V): CB 36.182 36.182 34.339 1.843 RESID 10 (V): H 9.139 9.139 8.345 0.794 RESID 11 (K): N 119.776 119.776 124.675 -4.899 RESID 11 (K): HA 4.836 4.836 4.780 0.056 RESID 11 (K): CA 54.883 54.883 54.666 0.217 RESID 11 (K): CB 34.935 34.935 33.667 1.268 RESID 11 (K): H 7.814 7.814 8.662 -0.848 RESID 12 (K): N 118.274 118.274 121.579 -3.305 RESID 12 (K): HA 4.404 4.404 3.856 0.548 RESID 12 (K): CA 58.682 58.682 58.953 -0.271 RESID 12 (K): CB 32.850 32.850 31.869 0.981 RESID 12 (K): H 9.552 9.552 8.689 0.863 RESID 13 (N): N 114.092 114.092 116.090 -1.998 RESID 13 (N): HA 4.487 4.487 4.484 0.003 RESID 13 (N): CA 51.666 51.666 53.205 -1.539 RESID 13 (N): CB 37.336 37.336 37.223 0.113 RESID 13 (N): H 7.205 7.205 8.031 -0.826 RESID 14 (R): N 111.154 111.154 114.308 -3.154 RESID 14 (R): HA 3.413 3.413 3.368 0.045 RESID 14 (R): CA 58.275 58.275 56.925 1.350 RESID 14 (R): CB 26.937 26.937 27.687 -0.750 RESID 14 (R): H 8.282 8.282 8.086 0.196 RESID 15 (C): N 118.810 118.810 118.257 0.553 RESID 15 (C): HA 4.274 4.274 4.562 -0.288 RESID 15 (C): CA 60.224 60.224 56.617 3.607 RESID 15 (C): CB 27.713 27.713 30.052 -2.339 RESID 15 (C): H 7.474 7.474 7.590 -0.116 RESID 16 (E): N 122.509 122.509 122.278 0.231 RESID 16 (E): HA 5.253 5.253 5.455 -0.202 RESID 16 (E): CA 54.994 54.994 54.974 0.020 RESID 16 (E): CB 32.624 32.624 32.516 0.109 RESID 16 (E): H 8.453 8.453 8.342 0.111 RESID 17 (V): N 117.902 117.902 118.456 -0.554 RESID 17 (V): HA 4.522 4.522 4.590 -0.068 RESID 17 (V): CA 59.238 59.238 59.999 -0.761 RESID 17 (V): CB 35.254 35.254 35.868 -0.614 RESID 17 (V): H 9.125 9.125 8.862 0.263 RESID 18 (N): N 123.419 123.419 118.936 4.483 RESID 18 (N): HA 4.719 4.719 5.053 -0.334 RESID 18 (N): CA 53.869 53.869 52.782 1.087 RESID 18 (N): CB 39.195 39.195 39.865 -0.670 RESID 18 (N): H 8.961 8.961 8.613 0.348 RESID 19 (A): N 129.850 129.850 128.919 0.931 RESID 19 (A): HA 3.718 3.718 3.912 -0.194 RESID 19 (A): CA 56.346 56.346 55.183 1.163 RESID 19 (A): CB 19.577 19.577 18.785 0.792 RESID 19 (A): H 9.176 9.176 8.524 0.652 RESID 20 (N): N 113.712 113.712 116.187 -2.475 RESID 20 (N): HA 4.152 4.152 4.338 -0.186 RESID 20 (N): CA 55.907 55.907 57.083 -1.175 RESID 20 (N): CB 37.001 37.001 38.503 -1.502 RESID 20 (N): H 8.731 8.731 8.465 0.266 RESID 21 (E): N 117.952 117.952 117.164 0.788 RESID 21 (E): HA 4.128 4.128 4.400 -0.272 RESID 21 (E): CA 58.099 58.099 57.774 0.325 RESID 21 (E): CB 30.190 30.190 29.919 0.271 RESID 21 (E): H 7.289 7.289 7.866 -0.577 RESID 22 (A): N 120.956 120.956 123.283 -2.327 RESID 22 (A): HA 4.111 4.111 4.212 -0.101 RESID 22 (A): CA 54.368 54.368 54.273 0.096 RESID 22 (A): CB 19.106 19.106 18.725 0.381 RESID 22 (A): H 8.337 8.337 8.382 -0.045 RESID 23 (L): N 112.581 112.581 118.973 -6.392 RESID 23 (L): HA 4.309 4.309 4.248 0.061 RESID 23 (L): CA 53.335 53.335 54.254 -0.919 RESID 23 (L): CB 41.111 41.111 40.553 0.558 RESID 23 (L): H 7.716 7.716 7.849 -0.133 RESID 24 (K): N 122.640 122.640 120.301 2.339 RESID 24 (K): HA 3.920 3.920 3.721 0.199 RESID 24 (K): H 7.044 7.044 7.375 -0.331 RESID 25 (D): HA 4.160 4.160 4.216 -0.056 RESID 25 (D): CA 52.643 52.643 56.413 -3.770 RESID 27 (D): HA 4.881 4.881 4.887 -0.006 RESID 27 (D): CA 55.908 55.908 54.896 1.012 RESID 27 (D): CB 44.256 44.256 43.237 1.019 RESID 28 (I): N 120.259 120.259 118.198 2.061 RESID 28 (I): HA 4.573 4.573 4.479 0.094 RESID 28 (I): CA 59.769 59.769 60.510 -0.741 RESID 28 (I): CB 41.055 41.055 42.610 -1.555 RESID 28 (I): H 7.934 7.934 7.606 0.328 RESID 29 (I): N 127.457 127.457 121.831 5.626 RESID 29 (I): HA 4.659 4.659 4.865 -0.206 RESID 29 (I): CA 57.773 57.773 59.061 -1.288 RESID 29 (I): CB 40.713 40.713 43.017 -2.304 RESID 29 (I): H 9.065 9.065 9.171 -0.106 RESID 30 (G): N 111.140 111.140 108.919 2.221 RESID 30 (G): CA 44.064 44.064 43.676 0.388 RESID 30 (G): H 8.562 8.562 8.612 -0.050 RESID 31 (F): N 125.329 125.329 120.865 4.464 RESID 31 (F): HA 5.069 5.069 4.597 0.472 RESID 31 (F): CA 57.068 57.068 56.883 0.185 RESID 31 (F): CB 41.092 41.092 42.790 -1.698 RESID 31 (F): H 9.470 9.470 8.963 0.507 RESID 32 (Y): N 125.400 125.400 125.117 0.283 RESID 32 (Y): HA 5.613 5.613 4.458 1.155 RESID 32 (Y): CA 52.968 52.968 56.870 -3.902 RESID 32 (Y): H 8.741 8.741 8.334 0.407 RESID 33 (F): N 129.909 129.909 126.836 3.073 RESID 33 (F): HA 5.192 5.192 4.738 0.454 RESID 33 (F): CA 56.531 56.531 56.140 0.391 RESID 33 (F): CB 39.000 39.000 40.453 -1.453 RESID 33 (F): H 9.387 9.387 7.951 1.436 RESID 34 (S): N 113.113 113.113 119.548 -6.435 RESID 34 (S): HA 4.879 4.879 4.435 0.444 RESID 34 (S): CB 65.434 65.434 63.078 2.357 RESID 34 (S): H 7.580 7.580 8.930 -1.350 RESID 35 (A): N 123.128 123.128 127.986 -4.858 RESID 35 (A): HA 4.738 4.738 4.658 0.080 RESID 35 (A): CA 52.077 52.077 52.736 -0.659 RESID 35 (A): CB 23.102 23.102 18.814 4.288 RESID 35 (A): H 7.802 7.802 8.522 -0.720 RESID 36 (H): N 122.771 122.771 118.916 3.855 RESID 36 (H): HA 2.823 2.823 4.324 -1.501 RESID 36 (H): CA 57.855 57.855 56.962 0.893 RESID 36 (H): CB 31.728 31.728 27.381 4.347 RESID 36 (H): H 10.288 10.288 8.078 2.210 RESID 37 (W): N 108.536 108.536 119.289 -10.753 RESID 37 (W): HA 4.223 4.223 4.327 -0.104 RESID 37 (W): CA 54.864 54.864 58.712 -3.848 RESID 37 (W): CB 29.149 29.149 28.578 0.571 RESID 37 (W): H 6.593 6.593 7.958 -1.365 RESID 38 (C): N 125.838 125.838 118.358 7.480 RESID 38 (C): HA 4.629 4.629 3.204 1.425 RESID 38 (C): CA 56.001 56.001 58.905 -2.904 RESID 38 (C): CB 27.529 27.529 24.701 2.828 RESID 38 (C): H 6.215 6.215 6.483 -0.268 RESID 42 (R): HA 4.105 4.105 4.131 -0.026 RESID 42 (R): CA 59.824 59.824 58.434 1.390 RESID 42 (R): CB 29.910 29.910 30.702 -0.792 RESID 43 (G): N 128.650 128.650 112.731 15.919 RESID 43 (G): CA 45.937 45.937 44.743 1.194 RESID 43 (G): H 7.890 7.890 8.651 -0.761 RESID 44 (F): N 120.767 120.767 121.176 -0.409 RESID 44 (F): HA 4.730 4.730 4.626 0.104 RESID 44 (F): CA 59.866 59.866 60.991 -1.125 RESID 44 (F): CB 40.427 40.427 39.994 0.433 RESID 44 (F): H 7.815 7.815 7.773 0.042 RESID 45 (T): N 115.897 115.897 117.500 -1.603 RESID 45 (T): HA 3.609 3.609 4.252 -0.643 RESID 45 (T): CA 69.120 69.120 68.062 1.058 RESID 45 (T): CB 67.356 67.356 66.643 0.713 RESID 45 (T): H 8.500 8.500 8.826 -0.326 RESID 46 (P): HA 4.362 4.362 4.411 -0.049 RESID 46 (P): CA 66.061 66.061 65.826 0.235 RESID 46 (P): CB 31.392 31.392 31.365 0.027 RESID 47 (I): N 117.027 117.027 116.839 0.188 RESID 47 (I): HA 3.791 3.791 3.798 -0.007 RESID 47 (I): CA 63.751 63.751 64.439 -0.688 RESID 47 (I): CB 37.475 37.475 37.638 -0.163 RESID 47 (I): H 6.655 6.655 7.815 -1.160 RESID 48 (L): N 122.971 122.971 122.007 0.964 RESID 48 (L): HA 3.786 3.786 4.147 -0.361 RESID 48 (L): CA 56.969 56.969 58.009 -1.040 RESID 48 (L): CB 41.199 41.199 40.917 0.282 RESID 48 (L): H 7.243 7.243 7.875 -0.632 RESID 49 (A): N 121.915 121.915 121.075 0.840 RESID 49 (A): HA 4.202 4.202 4.067 0.135 RESID 49 (A): CA 55.975 55.975 54.829 1.146 RESID 49 (A): CB 17.774 17.774 18.150 -0.376 RESID 49 (A): H 9.042 9.042 7.959 1.083 RESID 50 (D): N 120.079 120.079 118.235 1.844 RESID 50 (D): HA 4.427 4.427 4.569 -0.142 RESID 50 (D): CA 57.459 57.459 57.268 0.191 RESID 50 (D): CB 40.472 40.472 40.911 -0.439 RESID 50 (D): H 8.019 8.019 7.536 0.483 RESID 51 (M): N 120.355 120.355 120.689 -0.334 RESID 51 (M): HA 3.972 3.972 4.235 -0.263 RESID 51 (M): CA 59.159 59.159 57.473 1.686 RESID 51 (M): CB 31.618 31.618 32.449 -0.831 RESID 51 (M): H 7.631 7.631 7.878 -0.247 RESID 52 (Y): N 120.407 120.407 118.428 1.979 RESID 52 (Y): HA 4.044 4.044 4.597 -0.553 RESID 52 (Y): CA 62.364 62.364 59.491 2.873 RESID 52 (Y): CB 40.451 40.451 37.088 3.363 RESID 52 (Y): H 9.021 9.021 9.108 -0.087 RESID 53 (S): N 112.817 112.817 115.745 -2.928 RESID 53 (S): HA 4.027 4.027 3.510 0.517 RESID 53 (S): CA 61.640 61.640 61.230 0.410 RESID 53 (S): CB 62.744 62.744 62.652 0.092 RESID 53 (S): H 8.386 8.386 8.145 0.241 RESID 54 (E): N 120.417 120.417 122.013 -1.596 RESID 54 (E): HA 4.016 4.016 4.015 0.001 RESID 54 (E): CA 59.511 59.511 59.186 0.325 RESID 54 (E): CB 29.338 29.338 29.593 -0.255 RESID 54 (E): H 7.375 7.375 7.773 -0.398 RESID 55 (L): N 119.441 119.441 119.997 -0.556 RESID 55 (L): HA 3.927 3.927 3.917 0.010 RESID 55 (L): CA 57.682 57.682 57.723 -0.041 RESID 55 (L): CB 40.928 40.928 41.948 -1.020 RESID 55 (L): H 7.829 7.829 8.271 -0.442 RESID 56 (V): N 120.577 120.577 120.116 0.461 RESID 56 (V): HA 3.772 3.772 3.596 0.176 RESID 56 (V): CA 66.239 66.239 67.145 -0.906 RESID 56 (V): CB 31.202 31.202 31.070 0.132 RESID 56 (V): H 8.645 8.645 8.227 0.418 RESID 57 (D): N 123.460 123.460 120.697 2.763 RESID 57 (D): HA 4.442 4.442 4.254 0.188 RESID 57 (D): CA 57.111 57.111 56.988 0.123 RESID 57 (D): CB 40.082 40.082 40.626 -0.544 RESID 57 (D): H 7.917 7.917 7.930 -0.013 RESID 58 (D): N 118.978 118.978 117.203 1.775 RESID 58 (D): HA 4.840 4.840 4.729 0.111 RESID 58 (D): CA 53.803 53.803 53.575 0.228 RESID 58 (D): CB 41.372 41.372 40.736 0.636 RESID 58 (D): H 7.359 7.359 7.520 -0.161 RESID 59 (S): N 111.821 111.821 111.088 0.733 RESID 59 (S): HA 4.004 4.004 4.020 -0.016 RESID 59 (S): CA 58.617 58.617 58.763 -0.146 RESID 59 (S): CB 61.189 61.189 60.872 0.317 RESID 59 (S): H 8.040 8.040 8.214 -0.174 RESID 60 (A): N 123.200 123.200 124.419 -1.219 RESID 60 (A): HA 4.349 4.349 4.162 0.187 RESID 60 (A): CA 50.440 50.440 52.419 -1.978 RESID 60 (A): CB 18.541 18.541 18.871 -0.330 RESID 60 (A): H 8.109 8.109 8.480 -0.371 RESID 61 (P): HA 4.978 4.978 4.464 0.514 RESID 61 (P): CA 62.309 62.309 63.849 -1.540 RESID 61 (P): CB 28.792 28.792 29.445 -0.653 RESID 62 (F): N 126.510 126.510 114.226 12.284 RESID 62 (F): HA 6.034 6.034 5.123 0.911 RESID 62 (F): CA 54.489 54.489 55.709 -1.220 RESID 62 (F): CB 44.450 44.450 41.746 2.704 RESID 62 (F): H 8.521 8.521 8.377 0.144 RESID 63 (E): N 126.522 126.522 120.102 6.420 RESID 63 (E): HA 5.024 5.024 1.740 3.284 RESID 63 (E): CA 52.972 52.972 52.350 0.622 RESID 63 (E): CB 34.988 34.988 33.154 1.834 RESID 63 (E): H 7.775 7.775 8.133 -0.358 RESID 64 (I): N 126.357 126.357 122.280 4.077 RESID 64 (I): HA 4.443 4.443 3.960 0.483 RESID 64 (I): CA 57.264 57.264 59.750 -2.486 RESID 64 (I): CB 38.963 38.963 40.374 -1.411 RESID 64 (I): H 9.279 9.279 7.662 1.617 RESID 65 (I): N 123.874 123.874 125.470 -1.596 RESID 65 (I): HA 4.080 4.080 4.192 -0.112 RESID 65 (I): CA 59.624 59.624 59.928 -0.304 RESID 65 (I): CB 39.313 39.313 38.581 0.732 RESID 65 (I): H 8.447 8.447 8.397 0.050 RESID 66 (F): N 130.454 130.454 127.807 2.647 RESID 66 (F): HA 5.398 5.398 4.792 0.606 RESID 66 (F): CA 54.513 54.513 58.005 -3.492 RESID 66 (F): CB 40.034 40.034 39.892 0.142 RESID 66 (F): H 9.942 9.942 8.632 1.310 RESID 67 (V): N 130.593 130.593 123.111 7.482 RESID 67 (V): HA 3.930 3.930 4.759 -0.829 RESID 67 (V): CA 60.704 60.704 59.231 1.472 RESID 67 (V): CB 31.645 31.645 34.898 -3.253 RESID 67 (V): H 9.013 9.013 7.655 1.358 RESID 68 (S): N 121.628 121.628 113.062 8.566 RESID 68 (S): HA 4.388 4.388 4.337 0.051 RESID 68 (S): CA 58.545 58.545 58.798 -0.253 RESID 68 (S): CB 65.099 65.099 64.622 0.477 RESID 68 (S): H 8.722 8.722 8.528 0.194 RESID 69 (S): N 123.847 123.847 117.391 6.456 RESID 69 (S): HA 5.054 5.054 4.279 0.775 RESID 69 (S): CA 58.019 58.019 59.404 -1.385 RESID 69 (S): CB 62.658 62.658 63.007 -0.349 RESID 69 (S): H 8.317 8.317 8.716 -0.399 RESID 70 (D): N 121.367 121.367 124.242 -2.875 RESID 70 (D): HA 4.862 4.862 4.987 -0.125 RESID 70 (D): CA 57.500 57.500 53.507 3.993 RESID 70 (D): CB 43.024 43.024 40.793 2.231 RESID 70 (D): H 9.394 9.394 8.935 0.459 RESID 71 (R): N 119.732 119.732 116.333 3.399 RESID 71 (R): HA 4.189 4.189 2.127 2.062 RESID 71 (R): CA 57.946 57.946 56.732 1.214 RESID 71 (R): CB 30.408 30.408 28.459 1.948 RESID 71 (R): H 9.984 9.984 7.979 2.005 RESID 72 (S): N 109.111 109.111 114.755 -5.644 RESID 72 (S): HA 4.341 4.341 4.171 0.170 RESID 72 (S): CA 57.149 57.149 57.663 -0.514 RESID 72 (S): CB 65.998 65.998 62.371 3.627 RESID 72 (S): H 7.284 7.284 7.342 -0.058 RESID 73 (E): N 124.185 124.185 125.926 -1.741 RESID 73 (E): HA 2.976 2.976 3.376 -0.400 RESID 73 (E): CA 59.207 59.207 59.289 -0.082 RESID 73 (E): CB 30.047 30.047 29.200 0.847 RESID 73 (E): H 8.626 8.626 8.550 0.076 RESID 74 (D): N 117.913 117.913 117.195 0.718 RESID 74 (D): HA 4.458 4.458 4.132 0.326 RESID 74 (D): CA 57.830 57.830 57.143 0.687 RESID 74 (D): CB 40.244 40.244 39.395 0.849 RESID 74 (D): H 8.207 8.207 8.162 0.045 RESID 75 (D): N 120.112 120.112 120.182 -0.070 RESID 75 (D): HA 4.262 4.262 4.208 0.054 RESID 75 (D): CA 57.515 57.515 55.968 1.547 RESID 75 (D): CB 41.136 41.136 38.944 2.192 RESID 75 (D): H 7.859 7.859 7.623 0.236 RESID 76 (M): N 121.229 121.229 120.184 1.045 RESID 76 (M): HA 4.355 4.355 3.887 0.468 RESID 76 (M): CA 59.524 59.524 58.886 0.638 RESID 76 (M): CB 31.829 31.829 32.583 -0.754 RESID 76 (M): H 7.635 7.635 7.295 0.340 RESID 77 (F): N 116.424 116.424 116.146 0.278 RESID 77 (F): HA 4.254 4.254 4.333 -0.079 RESID 77 (F): CA 63.403 63.403 57.411 5.992 RESID 77 (F): CB 38.677 38.677 36.792 1.885 RESID 77 (F): H 7.809 7.809 6.979 0.830 RESID 78 (Q): N 121.132 121.132 120.898 0.234 RESID 78 (Q): HA 4.001 4.001 4.077 -0.076 RESID 78 (Q): CA 59.255 59.255 59.394 -0.139 RESID 78 (Q): CB 27.991 27.991 28.580 -0.589 RESID 78 (Q): H 8.378 8.378 8.365 0.013 RESID 79 (Y): N 120.392 120.392 119.207 1.185 RESID 79 (Y): HA 4.251 4.251 4.385 -0.134 RESID 79 (Y): CA 56.748 56.748 62.297 -5.548 RESID 79 (Y): CB 37.493 37.493 38.681 -1.188 RESID 79 (Y): H 8.211 8.211 8.116 0.095 RESID 80 (M): N 116.007 116.007 118.372 -2.365 RESID 80 (M): HA 3.102 3.102 4.445 -1.343 RESID 80 (M): CA 59.245 59.245 58.480 0.765 RESID 80 (M): CB 34.241 34.241 33.152 1.089 RESID 80 (M): H 7.858 7.858 7.941 -0.083 RESID 81 (M): N 115.868 115.868 117.188 -1.320 RESID 81 (M): HA 4.026 4.026 4.145 -0.119 RESID 81 (M): CA 57.124 57.124 57.525 -0.401 RESID 81 (M): CB 31.568 31.568 31.379 0.189 RESID 81 (M): H 8.344 8.344 8.191 0.153 RESID 82 (E): N 119.568 119.568 118.969 0.599 RESID 82 (E): HA 4.081 4.081 4.065 0.016 RESID 82 (E): CA 59.506 59.506 58.683 0.823 RESID 82 (E): CB 31.068 31.068 30.213 0.855 RESID 82 (E): H 8.174 8.174 8.173 0.001 RESID 83 (S): N 106.148 106.148 106.438 -0.290 RESID 83 (S): HA 4.723 4.723 4.425 0.298 RESID 83 (S): CA 58.177 58.177 58.477 -0.301 RESID 83 (S): CB 66.549 66.549 62.936 3.613 RESID 83 (S): H 7.883 7.883 7.167 0.716 RESID 84 (H): N 119.993 119.993 123.347 -3.354 RESID 84 (H): HA 3.766 3.766 4.285 -0.519 RESID 84 (H): CA 57.834 57.834 55.881 1.953 RESID 84 (H): CB 30.971 30.971 29.316 1.655 RESID 84 (H): H 7.732 7.732 7.100 0.632 RESID 85 (G): CA 44.663 44.663 44.903 -0.240 RESID 86 (D): N 121.042 121.042 123.963 -2.921 RESID 86 (D): HA 4.701 4.701 4.800 -0.099 RESID 86 (D): CA 53.352 53.352 53.251 0.101 RESID 86 (D): CB 38.923 38.923 39.149 -0.226 RESID 86 (D): H 8.616 8.616 8.537 0.079 RESID 87 (W): N 118.463 118.463 118.982 -0.519 RESID 87 (W): HA 5.075 5.075 4.907 0.168 RESID 87 (W): CA 54.955 54.955 57.674 -2.719 RESID 87 (W): CB 27.092 27.092 30.269 -3.177 RESID 87 (W): H 7.293 7.293 7.531 -0.238 RESID 88 (L): N 117.483 117.483 117.758 -0.275 RESID 88 (L): HA 5.205 5.205 4.860 0.345 RESID 88 (L): CA 53.637 53.637 53.847 -0.210 RESID 88 (L): CB 46.927 46.927 45.771 1.156 RESID 88 (L): H 7.857 7.857 8.403 -0.546 RESID 89 (A): N 119.521 119.521 121.974 -2.453 RESID 89 (A): HA 5.492 5.492 4.949 0.543 RESID 89 (A): CA 51.070 51.070 51.080 -0.009 RESID 89 (A): CB 23.184 23.184 21.982 1.202 RESID 89 (A): H 9.062 9.062 8.484 0.578 RESID 90 (I): N 121.459 121.459 125.065 -3.606 RESID 90 (I): HA 4.367 4.367 4.266 0.101 RESID 90 (I): CA 59.316 59.316 59.457 -0.141 RESID 90 (I): CB 39.208 39.208 37.523 1.685 RESID 90 (I): H 7.955 7.955 8.127 -0.172 RESID 91 (P): HA 4.192 4.192 4.405 -0.213 RESID 91 (P): CA 64.387 64.387 63.079 1.308 RESID 91 (P): CB 31.901 31.901 31.630 0.272 RESID 92 (Y): N 125.534 125.534 121.375 4.159 RESID 92 (Y): HA 3.849 3.849 4.127 -0.278 RESID 92 (Y): CA 60.635 60.635 59.897 0.738 RESID 92 (Y): CB 39.190 39.190 37.106 2.084 RESID 92 (Y): H 8.882 8.882 8.413 0.469 RESID 93 (R): N 122.924 122.924 118.104 4.820 RESID 93 (R): HA 3.427 3.427 4.244 -0.817 RESID 93 (R): CA 57.434 57.434 55.870 1.564 RESID 93 (R): CB 27.798 27.798 28.850 -1.052 RESID 93 (R): H 8.907 8.907 7.468 1.439 RESID 94 (S): N 112.618 112.618 116.201 -3.583 RESID 94 (S): HA 4.427 4.427 4.677 -0.250 RESID 94 (S): CA 57.839 57.839 55.679 2.160 RESID 94 (S): CB 65.984 65.984 62.168 3.816 RESID 94 (S): H 7.564 7.564 8.478 -0.914 RESID 95 (G): CA 48.202 48.202 48.331 -0.130 RESID 96 (P): HA 4.331 4.331 4.108 0.223 RESID 96 (P): CA 65.763 65.763 65.047 0.716 RESID 96 (P): CB 31.787 31.787 31.202 0.585 RESID 97 (A): N 118.058 118.058 119.049 -0.991 RESID 97 (A): HA 3.840 3.840 4.335 -0.495 RESID 97 (A): CA 55.311 55.311 54.954 0.357 RESID 97 (A): CB 17.730 17.730 18.869 -1.139 RESID 97 (A): H 7.086 7.086 8.735 -1.649 RESID 98 (S): N 116.381 116.381 116.109 0.272 RESID 98 (S): HA 4.070 4.070 4.114 -0.044 RESID 98 (S): CA 61.361 61.361 61.247 0.114 RESID 98 (S): CB 62.183 62.183 63.222 -1.039 RESID 98 (S): H 7.828 7.828 8.381 -0.553 RESID 99 (N): N 121.093 121.093 120.130 0.963 RESID 99 (N): HA 4.197 4.197 4.381 -0.184 RESID 99 (N): CA 55.886 55.886 55.841 0.045 RESID 99 (N): CB 37.363 37.363 37.962 -0.598 RESID 99 (N): H 8.356 8.356 7.958 0.398 RESID 100 (V): N 119.270 119.270 119.150 0.120 RESID 100 (V): HA 3.333 3.333 3.652 -0.319 RESID 100 (V): CA 66.160 66.160 66.691 -0.531 RESID 100 (V): CB 31.516 31.516 31.799 -0.283 RESID 100 (V): H 8.296 8.296 7.440 0.856 RESID 101 (T): N 116.662 116.662 116.212 0.450 RESID 101 (T): HA 3.724 3.724 3.697 0.027 RESID 101 (T): CA 67.133 67.133 66.812 0.321 RESID 101 (T): CB 68.846 68.846 68.228 0.619 RESID 101 (T): H 7.319 7.319 7.688 -0.369 RESID 102 (A): N 120.931 120.931 122.363 -1.432 RESID 102 (A): HA 4.024 4.024 4.127 -0.103 RESID 102 (A): CA 54.125 54.125 54.314 -0.189 RESID 102 (A): CB 18.201 18.201 18.324 -0.123 RESID 102 (A): H 7.539 7.539 8.357 -0.818 RESID 103 (K): N 119.846 119.846 118.401 1.445 RESID 103 (K): HA 3.687 3.687 4.019 -0.332 RESID 103 (K): CA 58.707 58.707 58.392 0.316 RESID 103 (K): CB 32.022 32.022 32.397 -0.375 RESID 103 (K): H 7.896 7.896 7.933 -0.037 RESID 104 (Y): N 112.332 112.332 117.388 -5.056 RESID 104 (Y): HA 4.578 4.578 4.335 0.243 RESID 104 (Y): CA 57.934 57.934 59.267 -1.333 RESID 104 (Y): CB 38.245 38.245 38.925 -0.680 RESID 104 (Y): H 6.948 6.948 7.681 -0.733 RESID 105 (G): N 108.921 108.921 107.746 1.175 RESID 105 (G): CA 47.053 47.053 45.385 1.668 RESID 105 (G): H 7.505 7.505 7.455 0.050 RESID 106 (I): N 117.119 117.119 122.029 -4.910 RESID 106 (I): HA 3.729 3.729 3.810 -0.081 RESID 106 (I): CA 59.402 59.402 63.723 -4.321 RESID 106 (I): CB 35.437 35.437 37.178 -1.741 RESID 106 (I): H 7.119 7.119 7.922 -0.803 RESID 107 (T): HA 4.285 4.285 4.180 0.105 RESID 107 (T): CA 60.991 60.991 62.686 -1.695 RESID 107 (T): CB 69.799 69.799 68.083 1.716 RESID 108 (G): N 110.872 110.872 108.487 2.385 RESID 108 (G): CA 44.987 44.987 44.321 0.666 RESID 108 (G): H 7.633 7.633 7.875 -0.242 RESID 109 (I): N 112.955 112.955 119.300 -6.345 RESID 109 (I): HA 4.391 4.391 4.196 0.195 RESID 109 (I): CA 58.377 58.377 57.890 0.487 RESID 109 (I): CB 39.976 39.976 36.609 3.367 RESID 109 (I): H 7.735 7.735 7.534 0.201 RESID 110 (P): HA 5.134 5.134 4.604 0.530 RESID 110 (P): CA 61.464 61.464 62.418 -0.954 RESID 110 (P): CB 36.267 36.267 32.346 3.921 RESID 111 (A): N 122.173 122.173 124.069 -1.896 RESID 111 (A): HA 4.641 4.641 4.502 0.139 RESID 111 (A): CA 51.798 51.798 51.870 -0.072 RESID 111 (A): CB 22.743 22.743 22.527 0.216 RESID 111 (A): H 8.723 8.723 8.133 0.590 RESID 112 (L): N 126.013 126.013 122.283 3.730 RESID 112 (L): HA 5.749 5.749 5.009 0.740 RESID 112 (L): CA 53.943 53.943 53.725 0.218 RESID 112 (L): CB 44.871 44.871 45.033 -0.162 RESID 112 (L): H 9.376 9.376 8.350 1.026 RESID 113 (V): N 129.217 129.217 125.822 3.395 RESID 113 (V): HA 4.415 4.415 4.185 0.230 RESID 113 (V): CA 61.503 61.503 61.814 -0.311 RESID 113 (V): CB 34.724 34.724 33.929 0.795 RESID 113 (V): H 9.041 9.041 8.638 0.403 RESID 114 (I): N 127.341 127.341 128.420 -1.079 RESID 114 (I): HA 4.587 4.587 4.487 0.100 RESID 114 (I): CA 57.496 57.496 58.158 -0.662 RESID 114 (I): CB 35.291 35.291 38.282 -2.991 RESID 114 (I): H 8.931 8.931 8.979 -0.048 RESID 115 (V): N 123.619 123.619 122.994 0.625 RESID 115 (V): HA 4.977 4.977 4.865 0.112 RESID 115 (V): CA 59.128 59.128 59.035 0.093 RESID 115 (V): CB 36.184 36.184 35.751 0.433 RESID 115 (V): H 9.395 9.395 8.629 0.766 RESID 116 (K): N 120.342 120.342 122.446 -2.104 RESID 116 (K): HA 4.750 4.750 4.342 0.408 RESID 116 (K): CA 56.252 56.252 56.542 -0.291 RESID 116 (K): CB 34.246 34.246 33.357 0.889 RESID 116 (K): H 8.757 8.757 8.853 -0.096 RESID 117 (K): N 120.924 120.924 120.162 0.762 RESID 117 (K): HA 3.767 3.767 4.069 -0.302 RESID 117 (K): CA 59.716 59.716 58.563 1.153 RESID 117 (K): CB 31.720 31.720 32.325 -0.605 RESID 117 (K): H 7.816 7.816 8.579 -0.763 RESID 118 (D): N 113.398 113.398 116.303 -2.905 RESID 118 (D): HA 4.321 4.321 4.533 -0.212 RESID 118 (D): CA 53.613 53.613 53.797 -0.184 RESID 118 (D): CB 39.919 39.919 39.971 -0.052 RESID 118 (D): H 7.467 7.467 8.200 -0.733 RESID 119 (G): N 109.597 109.597 106.924 2.673 RESID 119 (G): CA 44.876 44.876 44.977 -0.101 RESID 119 (G): H 8.727 8.727 7.637 1.090 RESID 120 (T): N 119.672 119.672 117.376 2.296 RESID 120 (T): HA 3.904 3.904 4.077 -0.173 RESID 120 (T): CA 64.691 64.691 63.672 1.020 RESID 120 (T): CB 68.816 68.816 69.356 -0.540 RESID 120 (T): H 8.269 8.269 7.639 0.630 RESID 121 (L): N 129.303 129.303 126.371 2.932 RESID 121 (L): HA 4.136 4.136 4.197 -0.061 RESID 121 (L): CA 56.730 56.730 55.696 1.034 RESID 121 (L): CB 42.736 42.736 42.805 -0.069 RESID 121 (L): H 8.775 8.775 8.529 0.246 RESID 122 (I): N 126.490 126.490 124.762 1.728 RESID 122 (I): HA 4.104 4.104 4.319 -0.215 RESID 122 (I): CA 62.904 62.904 61.253 1.651 RESID 122 (I): CB 38.394 38.394 40.367 -1.973 RESID 122 (I): H 8.996 8.996 7.974 1.022 RESID 123 (S): N 109.492 109.492 115.579 -6.087 RESID 123 (S): HA 4.682 4.682 4.777 -0.095 RESID 123 (S): CA 56.933 56.933 57.045 -0.112 RESID 123 (S): CB 65.242 65.242 65.314 -0.073 RESID 123 (S): H 7.883 7.883 7.652 0.231 RESID 124 (M): N 125.779 125.779 123.435 2.344 RESID 124 (M): HA 4.802 4.802 4.527 0.275 RESID 124 (M): CA 54.851 54.851 57.026 -2.175 RESID 124 (M): CB 31.795 31.795 33.966 -2.171 RESID 124 (M): H 9.306 9.306 8.675 0.631 RESID 125 (N): N 120.193 120.193 118.190 2.003 RESID 125 (N): HA 5.281 5.281 4.901 0.380 RESID 125 (N): CA 51.599 51.599 52.497 -0.898 RESID 125 (N): CB 38.458 38.458 39.252 -0.794 RESID 125 (N): H 8.668 8.668 7.966 0.702 RESID 126 (G): N 107.012 107.012 109.166 -2.154 RESID 126 (G): CA 48.235 48.235 45.281 2.954 RESID 126 (G): H 7.797 7.797 8.112 -0.315 RESID 127 (R): N 120.831 120.831 121.533 -0.702 RESID 127 (R): HA 3.910 3.910 4.219 -0.309 RESID 127 (R): CA 59.246 59.246 59.394 -0.148 RESID 127 (R): CB 29.783 29.783 28.627 1.156 RESID 127 (R): H 8.532 8.532 7.964 0.568 RESID 128 (G): N 106.888 106.888 107.874 -0.986 RESID 128 (G): CA 46.893 46.893 46.917 -0.024 RESID 128 (G): H 7.772 7.772 9.083 -1.311 RESID 129 (E): N 122.097 122.097 121.585 0.512 RESID 129 (E): HA 4.050 4.050 3.933 0.117 RESID 129 (E): CA 59.847 59.847 59.082 0.765 RESID 129 (E): CB 29.415 29.415 29.319 0.096 RESID 129 (E): H 8.182 8.182 8.013 0.169 RESID 130 (V): N 119.726 119.726 121.197 -1.471 RESID 130 (V): HA 3.627 3.627 3.228 0.400 RESID 130 (V): CA 66.988 66.988 66.090 0.898 RESID 130 (V): CB 31.900 31.900 31.439 0.461 RESID 130 (V): H 8.694 8.694 8.696 -0.002 RESID 131 (Q): N 118.808 118.808 117.653 1.155 RESID 131 (Q): HA 3.985 3.985 3.905 0.080 RESID 131 (Q): CA 59.851 59.851 58.477 1.374 RESID 131 (Q): CB 28.784 28.784 28.476 0.308 RESID 131 (Q): H 8.431 8.431 8.083 0.348 RESID 132 (S): N 109.979 109.979 115.249 -5.270 RESID 132 (S): HA 4.408 4.408 4.337 0.071 RESID 132 (S): CA 60.679 60.679 61.315 -0.635 RESID 132 (S): CB 64.038 64.038 63.988 0.050 RESID 132 (S): H 7.854 7.854 8.103 -0.249 RESID 133 (L): N 118.698 118.698 120.555 -1.857 RESID 133 (L): HA 4.487 4.487 4.410 0.077 RESID 133 (L): CA 54.887 54.887 54.767 0.119 RESID 133 (L): CB 44.817 44.817 42.985 1.832 RESID 133 (L): H 8.360 8.360 8.234 0.126 RESID 134 (G): N 112.911 112.911 107.922 4.989 RESID 134 (G): CA 44.954 44.954 45.962 -1.008 RESID 134 (G): H 8.593 8.593 8.287 0.306 RESID 135 (P): HA 4.082 4.082 4.161 -0.079 RESID 135 (P): CA 65.072 65.072 64.782 0.290 RESID 135 (P): CB 31.842 31.842 31.611 0.231 RESID 136 (R): N 117.221 117.221 117.870 -0.649 RESID 136 (R): HA 3.993 3.993 4.203 -0.210 RESID 136 (R): CA 57.940 57.940 58.394 -0.454 RESID 136 (R): CB 28.873 28.873 29.398 -0.525 RESID 136 (R): H 7.372 7.372 7.989 -0.617 RESID 137 (A): N 122.743 122.743 123.159 -0.416 RESID 137 (A): HA 3.297 3.297 4.082 -0.785 RESID 137 (A): CA 54.266 54.266 54.106 0.160 RESID 137 (A): CB 17.601 17.601 17.823 -0.222 RESID 137 (A): H 7.977 7.977 8.332 -0.355 RESID 138 (F): N 113.225 113.225 119.675 -6.450 RESID 138 (F): HA 3.412 3.412 3.990 -0.578 RESID 138 (F): CA 60.876 60.876 60.566 0.310 RESID 138 (F): CB 39.989 39.989 38.830 1.159 RESID 138 (F): H 6.594 6.594 7.614 -1.020 RESID 139 (Q): N 114.760 114.760 118.557 -3.797 RESID 139 (Q): HA 3.663 3.663 3.719 -0.056 RESID 139 (Q): CA 58.134 58.134 58.315 -0.180 RESID 139 (Q): CB 27.627 27.627 28.584 -0.957 RESID 139 (Q): H 6.994 6.994 7.587 -0.593 RESID 140 (N): N 115.701 115.701 117.979 -2.278 RESID 140 (N): HA 4.297 4.297 4.508 -0.211 RESID 140 (N): CA 55.090 55.090 55.709 -0.619 RESID 140 (N): CB 37.213 37.213 38.605 -1.392 RESID 140 (N): H 6.664 6.664 8.408 -1.744 RESID 141 (W): N 121.066 121.066 118.339 2.727 RESID 141 (W): HA 4.417 4.417 4.460 -0.043 RESID 141 (W): CA 57.380 57.380 58.742 -1.361 RESID 141 (W): CB 28.675 28.675 29.372 -0.697 RESID 141 (W): H 7.326 7.326 8.059 -0.733 RESID 142 (A): N 117.032 117.032 116.808 0.224 RESID 142 (A): HA 3.925 3.925 4.432 -0.507 RESID 142 (A): CA 52.776 52.776 50.597 2.179 RESID 142 (A): CB 18.420 18.420 19.926 -1.506 RESID 142 (A): H 7.772 7.772 7.273 0.499 N HA C CA CB H RESID 4 (I): -0.020 0.083 ----- -2.328 0.043 -0.797 RESID 5 (Q): -2.612 -0.015 ----- -0.110 -0.431 -1.025 RESID 6 (G): 1.379 ----- ----- 1.507 ----- -0.114 RESID 7 (I): -1.276 0.077 ----- 1.123 0.183 -0.193 RESID 8 (K): 1.212 -0.100 ----- -0.562 -0.587 -0.452 RESID 9 (L): 2.567 0.338 ----- -1.849 -2.582 -0.069 RESID 10 (V): -7.722 0.509 ----- -1.244 1.843 0.794 RESID 11 (K): -4.899 0.056 ----- 0.217 1.268 -0.848 RESID 12 (K): -3.305 0.548 ----- -0.271 0.981 0.863 RESID 13 (N): -1.998 0.003 ----- -1.539 0.113 -0.826 RESID 14 (R): -3.154 0.045 ----- 1.350 -0.750 0.196 RESID 15 (C): 0.553 -0.288 ----- 3.607 -2.339 -0.116 RESID 16 (E): 0.231 -0.202 ----- 0.020 0.109 0.111 RESID 17 (V): -0.554 -0.068 ----- -0.761 -0.614 0.263 RESID 18 (N): 4.483 -0.334 ----- 1.087 -0.670 0.348 RESID 19 (A): 0.931 -0.194 ----- 1.163 0.792 0.652 RESID 20 (N): -2.475 -0.186 ----- -1.175 -1.502 0.266 RESID 21 (E): 0.788 -0.272 ----- 0.325 0.271 -0.577 RESID 22 (A): -2.327 -0.101 ----- 0.096 0.381 -0.045 RESID 23 (L): -6.392 0.061 ----- -0.919 0.558 -0.133 RESID 24 (K): 2.339 0.199 ----- ----- ----- -0.331 RESID 25 (D): ----- -0.056 ----- -3.770 ----- ----- RESID 27 (D): ----- -0.006 ----- 1.012 1.019 ----- RESID 28 (I): 2.061 0.094 ----- -0.741 -1.555 0.328 RESID 29 (I): 5.626 -0.206 ----- -1.288 -2.304 -0.106 RESID 30 (G): 2.221 ----- ----- 0.388 ----- -0.050 RESID 31 (F): 4.464 0.472 ----- 0.185 -1.698 0.507 RESID 32 (Y): 0.283 1.155 ----- -3.902 ----- 0.407 RESID 33 (F): 3.073 0.454 ----- 0.391 -1.453 1.436 RESID 34 (S): -6.435 0.444 ----- ----- 2.357 -1.350 RESID 35 (A): -4.858 0.080 ----- -0.659 4.288 -0.720 RESID 36 (H): 3.855 -1.501 ----- 0.893 4.347 2.210 RESID 37 (W): -10.753 -0.104 ----- -3.848 0.571 -1.365 RESID 38 (C): 7.480 1.425 ----- -2.904 2.828 -0.268 RESID 42 (R): ----- -0.026 ----- 1.390 -0.792 ----- RESID 43 (G): 15.919 ----- ----- 1.194 ----- -0.761 RESID 44 (F): -0.409 0.104 ----- -1.125 0.433 0.042 RESID 45 (T): -1.603 -0.643 ----- 1.058 0.713 -0.326 RESID 46 (P): ----- -0.049 ----- 0.235 0.027 ----- RESID 47 (I): 0.188 -0.007 ----- -0.688 -0.163 -1.160 RESID 48 (L): 0.964 -0.361 ----- -1.040 0.282 -0.632 RESID 49 (A): 0.840 0.135 ----- 1.146 -0.376 1.083 RESID 50 (D): 1.844 -0.142 ----- 0.191 -0.439 0.483 RESID 51 (M): -0.334 -0.263 ----- 1.686 -0.831 -0.247 RESID 52 (Y): 1.979 -0.553 ----- 2.873 3.363 -0.087 RESID 53 (S): -2.928 0.517 ----- 0.410 0.092 0.241 RESID 54 (E): -1.596 0.001 ----- 0.325 -0.255 -0.398 RESID 55 (L): -0.556 0.010 ----- -0.041 -1.020 -0.442 RESID 56 (V): 0.461 0.176 ----- -0.906 0.132 0.418 RESID 57 (D): 2.763 0.188 ----- 0.123 -0.544 -0.013 RESID 58 (D): 1.775 0.111 ----- 0.228 0.636 -0.161 RESID 59 (S): 0.733 -0.016 ----- -0.146 0.317 -0.174 RESID 60 (A): -1.219 0.187 ----- -1.978 -0.330 -0.371 RESID 61 (P): ----- 0.514 ----- -1.540 -0.653 ----- RESID 62 (F): 12.284 0.911 ----- -1.220 2.704 0.144 RESID 63 (E): 6.420 3.284 ----- 0.622 1.834 -0.358 RESID 64 (I): 4.077 0.483 ----- -2.486 -1.411 1.617 RESID 65 (I): -1.596 -0.112 ----- -0.304 0.732 0.050 RESID 66 (F): 2.647 0.606 ----- -3.492 0.142 1.310 RESID 67 (V): 7.482 -0.829 ----- 1.472 -3.253 1.358 RESID 68 (S): 8.566 0.051 ----- -0.253 0.477 0.194 RESID 69 (S): 6.456 0.775 ----- -1.385 -0.349 -0.399 RESID 70 (D): -2.875 -0.125 ----- 3.993 2.231 0.459 RESID 71 (R): 3.399 2.062 ----- 1.214 1.948 2.005 RESID 72 (S): -5.644 0.170 ----- -0.514 3.627 -0.058 RESID 73 (E): -1.741 -0.400 ----- -0.082 0.847 0.076 RESID 74 (D): 0.718 0.326 ----- 0.687 0.849 0.045 RESID 75 (D): -0.070 0.054 ----- 1.547 2.192 0.236 RESID 76 (M): 1.045 0.468 ----- 0.638 -0.754 0.340 RESID 77 (F): 0.278 -0.079 ----- 5.992 1.885 0.830 RESID 78 (Q): 0.234 -0.076 ----- -0.139 -0.589 0.013 RESID 79 (Y): 1.185 -0.134 ----- -5.548 -1.188 0.095 RESID 80 (M): -2.365 -1.343 ----- 0.765 1.089 -0.083 RESID 81 (M): -1.320 -0.119 ----- -0.401 0.189 0.153 RESID 82 (E): 0.599 0.016 ----- 0.823 0.855 0.001 RESID 83 (S): -0.290 0.298 ----- -0.301 3.613 0.716 RESID 84 (H): -3.354 -0.519 ----- 1.953 1.655 0.632 RESID 85 (G): ----- ----- ----- -0.240 ----- ----- RESID 86 (D): -2.921 -0.099 ----- 0.101 -0.226 0.079 RESID 87 (W): -0.519 0.168 ----- -2.719 -3.177 -0.238 RESID 88 (L): -0.275 0.345 ----- -0.210 1.156 -0.546 RESID 89 (A): -2.453 0.543 ----- -0.009 1.202 0.578 RESID 90 (I): -3.606 0.101 ----- -0.141 1.685 -0.172 RESID 91 (P): ----- -0.213 ----- 1.308 0.272 ----- RESID 92 (Y): 4.159 -0.278 ----- 0.738 2.084 0.469 RESID 93 (R): 4.820 -0.817 ----- 1.564 -1.052 1.439 RESID 94 (S): -3.583 -0.250 ----- 2.160 3.816 -0.914 RESID 95 (G): ----- ----- ----- -0.130 ----- ----- RESID 96 (P): ----- 0.223 ----- 0.716 0.585 ----- RESID 97 (A): -0.991 -0.495 ----- 0.357 -1.139 -1.649 RESID 98 (S): 0.272 -0.044 ----- 0.114 -1.039 -0.553 RESID 99 (N): 0.963 -0.184 ----- 0.045 -0.598 0.398 RESID 100 (V): 0.120 -0.319 ----- -0.531 -0.283 0.856 RESID 101 (T): 0.450 0.027 ----- 0.321 0.619 -0.369 RESID 102 (A): -1.432 -0.103 ----- -0.189 -0.123 -0.818 RESID 103 (K): 1.445 -0.332 ----- 0.316 -0.375 -0.037 RESID 104 (Y): -5.056 0.243 ----- -1.333 -0.680 -0.733 RESID 105 (G): 1.175 ----- ----- 1.668 ----- 0.050 RESID 106 (I): -4.910 -0.081 ----- -4.321 -1.741 -0.803 RESID 107 (T): ----- 0.105 ----- -1.695 1.716 ----- RESID 108 (G): 2.385 ----- ----- 0.666 ----- -0.242 RESID 109 (I): -6.345 0.195 ----- 0.487 3.367 0.201 RESID 110 (P): ----- 0.530 ----- -0.954 3.921 ----- RESID 111 (A): -1.896 0.139 ----- -0.072 0.216 0.590 RESID 112 (L): 3.730 0.740 ----- 0.218 -0.162 1.026 RESID 113 (V): 3.395 0.230 ----- -0.311 0.795 0.403 RESID 114 (I): -1.079 0.100 ----- -0.662 -2.991 -0.048 RESID 115 (V): 0.625 0.112 ----- 0.093 0.433 0.766 RESID 116 (K): -2.104 0.408 ----- -0.291 0.889 -0.096 RESID 117 (K): 0.762 -0.302 ----- 1.153 -0.605 -0.763 RESID 118 (D): -2.905 -0.212 ----- -0.184 -0.052 -0.733 RESID 119 (G): 2.673 ----- ----- -0.101 ----- 1.090 RESID 120 (T): 2.296 -0.173 ----- 1.020 -0.540 0.630 RESID 121 (L): 2.932 -0.061 ----- 1.034 -0.069 0.246 RESID 122 (I): 1.728 -0.215 ----- 1.651 -1.973 1.022 RESID 123 (S): -6.087 -0.095 ----- -0.112 -0.073 0.231 RESID 124 (M): 2.344 0.275 ----- -2.175 -2.171 0.631 RESID 125 (N): 2.003 0.380 ----- -0.898 -0.794 0.702 RESID 126 (G): -2.154 ----- ----- 2.954 ----- -0.315 RESID 127 (R): -0.702 -0.309 ----- -0.148 1.156 0.568 RESID 128 (G): -0.986 ----- ----- -0.024 ----- -1.311 RESID 129 (E): 0.512 0.117 ----- 0.765 0.096 0.169 RESID 130 (V): -1.471 0.400 ----- 0.898 0.461 -0.002 RESID 131 (Q): 1.155 0.080 ----- 1.374 0.308 0.348 RESID 132 (S): -5.270 0.071 ----- -0.635 0.050 -0.249 RESID 133 (L): -1.857 0.077 ----- 0.119 1.832 0.126 RESID 134 (G): 4.989 ----- ----- -1.008 ----- 0.306 RESID 135 (P): ----- -0.079 ----- 0.290 0.231 ----- RESID 136 (R): -0.649 -0.210 ----- -0.454 -0.525 -0.617 RESID 137 (A): -0.416 -0.785 ----- 0.160 -0.222 -0.355 RESID 138 (F): -6.450 -0.578 ----- 0.310 1.159 -1.020 RESID 139 (Q): -3.797 -0.056 ----- -0.180 -0.957 -0.593 RESID 140 (N): -2.278 -0.211 ----- -0.619 -1.392 -1.744 RESID 141 (W): 2.727 -0.043 ----- -1.361 -0.697 -0.733 RESID 142 (A): 0.224 -0.507 ----- 2.179 -1.506 0.499 DATA CS_STAT_INFO N RMS: 3.739 ppm Count: 123 Average Difference: -0.125 +/- 3.752 ppm DATA CS_STAT_INFO HA RMS: 0.545 ppm Count: 147 Average Difference: -0.050 +/- 0.544 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.554 ppm Count: 134 Average Difference: 0.050 +/- 1.559 ppm DATA CS_STAT_INFO CB RMS: 1.533 ppm Count: 122 Average Difference: -0.225 +/- 1.523 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 123 Average Difference: -0.030 +/- 0.700 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.280 0.343 RESID 3 (F): CA 57.933 57.933 57.097 0.836 RESID 3 (F): CB 38.383 38.383 37.559 0.824 RESID 4 (I): N 112.467 112.467 116.798 -4.331 RESID 4 (I): HA 4.450 4.450 3.965 0.485 RESID 4 (I): CA 59.220 59.220 62.822 -3.602 RESID 4 (I): CB 38.837 38.837 38.193 0.644 RESID 4 (I): H 7.069 7.069 8.311 -1.242 RESID 5 (Q): N 120.035 120.035 121.067 -1.032 RESID 5 (Q): HA 4.022 4.022 4.000 0.022 RESID 5 (Q): CA 57.379 57.379 57.588 -0.209 RESID 5 (Q): CB 28.378 28.378 28.864 -0.486 RESID 5 (Q): H 7.269 7.269 8.305 -1.036 RESID 6 (G): N 111.913 111.913 109.950 1.963 RESID 6 (G): CA 46.222 46.222 44.955 1.267 RESID 6 (G): H 8.616 8.616 8.639 -0.023 RESID 7 (I): N 114.203 114.203 116.448 -2.245 RESID 7 (I): HA 4.692 4.692 4.761 -0.069 RESID 7 (I): CA 60.192 60.192 58.908 1.284 RESID 7 (I): CB 39.846 39.846 40.006 -0.160 RESID 7 (I): H 7.209 7.209 7.571 -0.362 RESID 8 (K): N 120.089 120.089 119.626 0.463 RESID 8 (K): HA 4.835 4.835 4.797 0.038 RESID 8 (K): CA 55.430 55.430 55.653 -0.223 RESID 8 (K): CB 33.160 33.160 33.477 -0.317 RESID 8 (K): H 8.000 8.000 8.262 -0.262 RESID 9 (L): N 120.612 120.612 118.715 1.897 RESID 9 (L): HA 4.935 4.935 4.509 0.426 RESID 9 (L): CA 52.867 52.867 54.725 -1.858 RESID 9 (L): CB 44.827 44.827 47.443 -2.616 RESID 9 (L): H 8.624 8.624 8.758 -0.134 RESID 10 (V): N 113.845 113.845 122.630 -8.785 RESID 10 (V): HA 5.527 5.527 4.750 0.777 RESID 10 (V): CA 59.176 59.176 60.035 -0.859 RESID 10 (V): CB 36.182 36.182 32.761 3.421 RESID 10 (V): H 9.139 9.139 8.532 0.607 RESID 11 (K): N 119.776 119.776 127.795 -8.019 RESID 11 (K): HA 4.836 4.836 4.352 0.484 RESID 11 (K): CA 54.883 54.883 56.886 -2.003 RESID 11 (K): CB 34.935 34.935 32.786 2.149 RESID 11 (K): H 7.814 7.814 8.687 -0.873 RESID 12 (K): N 118.274 118.274 124.105 -5.831 RESID 12 (K): HA 4.404 4.404 3.892 0.512 RESID 12 (K): CA 58.682 58.682 58.891 -0.208 RESID 12 (K): CB 32.850 32.850 31.656 1.194 RESID 12 (K): H 9.552 9.552 8.185 1.367 RESID 13 (N): N 114.092 114.092 116.487 -2.395 RESID 13 (N): HA 4.487 4.487 4.489 -0.002 RESID 13 (N): CA 51.666 51.666 53.517 -1.851 RESID 13 (N): CB 37.336 37.336 38.417 -1.081 RESID 13 (N): H 7.205 7.205 8.251 -1.046 RESID 14 (R): N 111.154 111.154 114.270 -3.116 RESID 14 (R): HA 3.413 3.413 3.168 0.245 RESID 14 (R): CA 58.275 58.275 57.193 1.082 RESID 14 (R): CB 26.937 26.937 27.514 -0.577 RESID 14 (R): H 8.282 8.282 7.920 0.362 RESID 15 (C): N 118.810 118.810 117.576 1.234 RESID 15 (C): HA 4.274 4.274 4.633 -0.359 RESID 15 (C): CA 60.224 60.224 57.429 2.795 RESID 15 (C): CB 27.713 27.713 30.097 -2.384 RESID 15 (C): H 7.474 7.474 7.570 -0.096 RESID 16 (E): N 122.509 122.509 120.533 1.976 RESID 16 (E): HA 5.253 5.253 5.456 -0.203 RESID 16 (E): CA 54.994 54.994 54.902 0.092 RESID 16 (E): CB 32.624 32.624 32.250 0.374 RESID 16 (E): H 8.453 8.453 8.303 0.150 RESID 17 (V): N 117.902 117.902 114.363 3.539 RESID 17 (V): HA 4.522 4.522 4.412 0.110 RESID 17 (V): CA 59.238 59.238 59.785 -0.547 RESID 17 (V): CB 35.254 35.254 34.384 0.870 RESID 17 (V): H 9.125 9.125 8.997 0.128 RESID 18 (N): N 123.419 123.419 118.870 4.549 RESID 18 (N): HA 4.719 4.719 5.225 -0.506 RESID 18 (N): CA 53.869 53.869 52.178 1.691 RESID 18 (N): CB 39.195 39.195 39.020 0.175 RESID 18 (N): H 8.961 8.961 8.576 0.385 RESID 19 (A): N 129.850 129.850 129.960 -0.110 RESID 19 (A): HA 3.718 3.718 3.859 -0.141 RESID 19 (A): CA 56.346 56.346 55.052 1.294 RESID 19 (A): CB 19.577 19.577 18.405 1.172 RESID 19 (A): H 9.176 9.176 8.509 0.667 RESID 20 (N): N 113.712 113.712 115.512 -1.800 RESID 20 (N): HA 4.152 4.152 4.430 -0.278 RESID 20 (N): CA 55.907 55.907 56.387 -0.480 RESID 20 (N): CB 37.001 37.001 38.627 -1.626 RESID 20 (N): H 8.731 8.731 8.304 0.427 RESID 21 (E): N 117.952 117.952 117.431 0.521 RESID 21 (E): HA 4.128 4.128 4.326 -0.198 RESID 21 (E): CA 58.099 58.099 57.690 0.409 RESID 21 (E): CB 30.190 30.190 30.105 0.085 RESID 21 (E): H 7.289 7.289 8.037 -0.748 RESID 22 (A): N 120.956 120.956 123.217 -2.261 RESID 22 (A): HA 4.111 4.111 4.186 -0.075 RESID 22 (A): CA 54.368 54.368 54.581 -0.213 RESID 22 (A): CB 19.106 19.106 18.739 0.367 RESID 22 (A): H 8.337 8.337 8.298 0.039 RESID 23 (L): N 112.581 112.581 118.517 -5.936 RESID 23 (L): HA 4.309 4.309 4.118 0.191 RESID 23 (L): CA 53.335 53.335 54.476 -1.141 RESID 23 (L): CB 41.111 41.111 40.849 0.262 RESID 23 (L): H 7.716 7.716 7.510 0.206 RESID 24 (K): N 122.640 122.640 119.642 2.998 RESID 24 (K): HA 3.920 3.920 3.901 0.019 RESID 24 (K): H 7.044 7.044 7.484 -0.440 RESID 25 (D): HA 4.160 4.160 4.375 -0.215 RESID 25 (D): CA 52.643 52.643 54.729 -2.086 RESID 27 (D): HA 4.881 4.881 4.624 0.257 RESID 27 (D): CA 55.908 55.908 53.542 2.366 RESID 27 (D): CB 44.256 44.256 39.624 4.632 RESID 28 (I): N 120.259 120.259 119.238 1.021 RESID 28 (I): HA 4.573 4.573 4.525 0.048 RESID 28 (I): CA 59.769 59.769 60.757 -0.988 RESID 28 (I): CB 41.055 41.055 42.559 -1.504 RESID 28 (I): H 7.934 7.934 7.506 0.428 RESID 29 (I): N 127.457 127.457 123.329 4.128 RESID 29 (I): HA 4.659 4.659 4.863 -0.204 RESID 29 (I): CA 57.773 57.773 59.617 -1.843 RESID 29 (I): CB 40.713 40.713 43.174 -2.461 RESID 29 (I): H 9.065 9.065 9.339 -0.274 RESID 30 (G): N 111.140 111.140 111.995 -0.855 RESID 30 (G): CA 44.064 44.064 43.758 0.306 RESID 30 (G): H 8.562 8.562 8.782 -0.220 RESID 31 (F): N 125.329 125.329 126.362 -1.033 RESID 31 (F): HA 5.069 5.069 4.550 0.519 RESID 31 (F): CA 57.068 57.068 57.233 -0.165 RESID 31 (F): CB 41.092 41.092 40.546 0.546 RESID 31 (F): H 9.470 9.470 9.335 0.135 RESID 32 (Y): N 125.400 125.400 125.404 -0.004 RESID 32 (Y): HA 5.613 5.613 4.988 0.625 RESID 32 (Y): CA 52.968 52.968 55.968 -3.000 RESID 32 (Y): H 8.741 8.741 8.389 0.352 RESID 33 (F): N 129.909 129.909 126.557 3.352 RESID 33 (F): HA 5.192 5.192 4.306 0.886 RESID 33 (F): CA 56.531 56.531 56.531 0.000 RESID 33 (F): CB 39.000 39.000 40.143 -1.143 RESID 33 (F): H 9.387 9.387 8.699 0.688 RESID 34 (S): N 113.113 113.113 117.911 -4.798 RESID 34 (S): HA 4.879 4.879 4.311 0.568 RESID 34 (S): CB 65.434 65.434 63.762 1.672 RESID 34 (S): H 7.580 7.580 7.984 -0.404 RESID 35 (A): N 123.128 123.128 129.292 -6.164 RESID 35 (A): HA 4.738 4.738 4.625 0.113 RESID 35 (A): CA 52.077 52.077 52.508 -0.431 RESID 35 (A): CB 23.102 23.102 17.489 5.612 RESID 35 (A): H 7.802 7.802 8.809 -1.007 RESID 36 (H): N 122.771 122.771 119.605 3.166 RESID 36 (H): HA 2.823 2.823 4.336 -1.513 RESID 36 (H): CA 57.855 57.855 56.263 1.592 RESID 36 (H): CB 31.728 31.728 28.261 3.467 RESID 36 (H): H 10.288 10.288 8.734 1.554 RESID 37 (W): N 108.536 108.536 119.069 -10.533 RESID 37 (W): HA 4.223 4.223 3.571 0.652 RESID 37 (W): CA 54.864 54.864 58.845 -3.981 RESID 37 (W): CB 29.149 29.149 28.203 0.945 RESID 37 (W): H 6.593 6.593 7.755 -1.162 RESID 38 (C): N 125.838 125.838 116.967 8.871 RESID 38 (C): HA 4.629 4.629 3.136 1.493 RESID 38 (C): CA 56.001 56.001 58.413 -2.412 RESID 38 (C): CB 27.529 27.529 24.737 2.792 RESID 38 (C): H 6.215 6.215 6.297 -0.082 RESID 42 (R): HA 4.105 4.105 4.283 -0.178 RESID 42 (R): CA 59.824 59.824 58.134 1.690 RESID 42 (R): CB 29.910 29.910 30.907 -0.997 RESID 43 (G): N 128.650 128.650 112.924 15.726 RESID 43 (G): CA 45.937 45.937 44.894 1.043 RESID 43 (G): H 7.890 7.890 8.688 -0.798 RESID 44 (F): N 120.767 120.767 121.857 -1.090 RESID 44 (F): HA 4.730 4.730 4.756 -0.026 RESID 44 (F): CA 59.866 59.866 58.279 1.587 RESID 44 (F): CB 40.427 40.427 39.864 0.563 RESID 44 (F): H 7.815 7.815 8.137 -0.322 RESID 45 (T): N 115.897 115.897 117.964 -2.067 RESID 45 (T): HA 3.609 3.609 4.092 -0.483 RESID 45 (T): CA 69.120 69.120 68.278 0.842 RESID 45 (T): CB 67.356 67.356 66.511 0.845 RESID 45 (T): H 8.500 8.500 8.523 -0.023 RESID 46 (P): HA 4.362 4.362 4.256 0.106 RESID 46 (P): CA 66.061 66.061 65.610 0.451 RESID 46 (P): CB 31.392 31.392 30.933 0.459 RESID 47 (I): N 117.027 117.027 117.146 -0.119 RESID 47 (I): HA 3.791 3.791 3.996 -0.205 RESID 47 (I): CA 63.751 63.751 64.588 -0.837 RESID 47 (I): CB 37.475 37.475 38.092 -0.617 RESID 47 (I): H 6.655 6.655 7.443 -0.788 RESID 48 (L): N 122.971 122.971 122.136 0.835 RESID 48 (L): HA 3.786 3.786 4.274 -0.488 RESID 48 (L): CA 56.969 56.969 57.552 -0.583 RESID 48 (L): CB 41.199 41.199 40.759 0.440 RESID 48 (L): H 7.243 7.243 7.682 -0.439 RESID 49 (A): N 121.915 121.915 121.247 0.668 RESID 49 (A): HA 4.202 4.202 4.081 0.121 RESID 49 (A): CA 55.975 55.975 54.973 1.002 RESID 49 (A): CB 17.774 17.774 18.283 -0.509 RESID 49 (A): H 9.042 9.042 8.560 0.482 RESID 50 (D): N 120.079 120.079 119.024 1.055 RESID 50 (D): HA 4.427 4.427 4.645 -0.218 RESID 50 (D): CA 57.459 57.459 56.593 0.866 RESID 50 (D): CB 40.472 40.472 40.999 -0.527 RESID 50 (D): H 8.019 8.019 7.745 0.274 RESID 51 (M): N 120.355 120.355 120.229 0.126 RESID 51 (M): HA 3.972 3.972 4.256 -0.284 RESID 51 (M): CA 59.159 59.159 59.527 -0.368 RESID 51 (M): CB 31.618 31.618 33.291 -1.673 RESID 51 (M): H 7.631 7.631 7.839 -0.208 RESID 52 (Y): N 120.407 120.407 118.526 1.881 RESID 52 (Y): HA 4.044 4.044 4.562 -0.518 RESID 52 (Y): CA 62.364 62.364 59.970 2.394 RESID 52 (Y): CB 40.451 40.451 37.460 2.991 RESID 52 (Y): H 9.021 9.021 9.240 -0.219 RESID 53 (S): N 112.817 112.817 117.044 -4.227 RESID 53 (S): HA 4.027 4.027 3.553 0.474 RESID 53 (S): CA 61.640 61.640 61.611 0.029 RESID 53 (S): CB 62.744 62.744 62.458 0.286 RESID 53 (S): H 8.386 8.386 8.048 0.338 RESID 54 (E): N 120.417 120.417 121.995 -1.578 RESID 54 (E): HA 4.016 4.016 4.002 0.014 RESID 54 (E): CA 59.511 59.511 59.380 0.131 RESID 54 (E): CB 29.338 29.338 29.458 -0.120 RESID 54 (E): H 7.375 7.375 7.760 -0.385 RESID 55 (L): N 119.441 119.441 120.216 -0.775 RESID 55 (L): HA 3.927 3.927 3.922 0.005 RESID 55 (L): CA 57.682 57.682 57.836 -0.153 RESID 55 (L): CB 40.928 40.928 41.917 -0.989 RESID 55 (L): H 7.829 7.829 8.310 -0.481 RESID 56 (V): N 120.577 120.577 120.535 0.042 RESID 56 (V): HA 3.772 3.772 3.783 -0.011 RESID 56 (V): CA 66.239 66.239 67.294 -1.056 RESID 56 (V): CB 31.202 31.202 31.314 -0.112 RESID 56 (V): H 8.645 8.645 8.394 0.251 RESID 57 (D): N 123.460 123.460 120.825 2.635 RESID 57 (D): HA 4.442 4.442 4.294 0.148 RESID 57 (D): CA 57.111 57.111 57.131 -0.020 RESID 57 (D): CB 40.082 40.082 40.877 -0.795 RESID 57 (D): H 7.917 7.917 8.065 -0.148 RESID 58 (D): N 118.978 118.978 117.962 1.016 RESID 58 (D): HA 4.840 4.840 4.796 0.044 RESID 58 (D): CA 53.803 53.803 53.798 0.005 RESID 58 (D): CB 41.372 41.372 40.651 0.721 RESID 58 (D): H 7.359 7.359 7.607 -0.248 RESID 59 (S): N 111.821 111.821 110.674 1.147 RESID 59 (S): HA 4.004 4.004 4.160 -0.156 RESID 59 (S): CA 58.617 58.617 59.168 -0.551 RESID 59 (S): CB 61.189 61.189 61.177 0.012 RESID 59 (S): H 8.040 8.040 8.115 -0.075 RESID 60 (A): N 123.200 123.200 123.599 -0.399 RESID 60 (A): HA 4.349 4.349 4.222 0.127 RESID 60 (A): CA 50.440 50.440 52.292 -1.852 RESID 60 (A): CB 18.541 18.541 18.534 0.007 RESID 60 (A): H 8.109 8.109 8.593 -0.484 RESID 61 (P): HA 4.978 4.978 4.436 0.542 RESID 61 (P): CA 62.309 62.309 63.789 -1.480 RESID 61 (P): CB 28.792 28.792 30.232 -1.440 RESID 62 (F): N 126.510 126.510 113.962 12.548 RESID 62 (F): HA 6.034 6.034 4.889 1.145 RESID 62 (F): CA 54.489 54.489 55.618 -1.129 RESID 62 (F): CB 44.450 44.450 40.843 3.607 RESID 62 (F): H 8.521 8.521 8.065 0.456 RESID 63 (E): N 126.522 126.522 120.220 6.302 RESID 63 (E): HA 5.024 5.024 3.157 1.867 RESID 63 (E): CA 52.972 52.972 53.504 -0.532 RESID 63 (E): CB 34.988 34.988 32.559 2.429 RESID 63 (E): H 7.775 7.775 8.170 -0.395 RESID 64 (I): N 126.357 126.357 123.124 3.233 RESID 64 (I): HA 4.443 4.443 4.444 -0.001 RESID 64 (I): CA 57.264 57.264 59.958 -2.694 RESID 64 (I): CB 38.963 38.963 39.756 -0.793 RESID 64 (I): H 9.279 9.279 8.208 1.071 RESID 65 (I): N 123.874 123.874 126.621 -2.747 RESID 65 (I): HA 4.080 4.080 4.243 -0.163 RESID 65 (I): CA 59.624 59.624 58.772 0.852 RESID 65 (I): CB 39.313 39.313 37.714 1.599 RESID 65 (I): H 8.447 8.447 8.649 -0.202 RESID 66 (F): N 130.454 130.454 127.272 3.182 RESID 66 (F): HA 5.398 5.398 4.860 0.538 RESID 66 (F): CA 54.513 54.513 58.453 -3.940 RESID 66 (F): CB 40.034 40.034 39.301 0.733 RESID 66 (F): H 9.942 9.942 8.729 1.213 RESID 67 (V): N 130.593 130.593 122.681 7.912 RESID 67 (V): HA 3.930 3.930 4.393 -0.463 RESID 67 (V): CA 60.704 60.704 59.508 1.196 RESID 67 (V): CB 31.645 31.645 34.225 -2.580 RESID 67 (V): H 9.013 9.013 7.574 1.439 RESID 68 (S): N 121.628 121.628 113.039 8.589 RESID 68 (S): HA 4.388 4.388 4.201 0.187 RESID 68 (S): CA 58.545 58.545 58.917 -0.372 RESID 68 (S): CB 65.099 65.099 63.847 1.252 RESID 68 (S): H 8.722 8.722 8.268 0.454 RESID 69 (S): N 123.847 123.847 117.869 5.978 RESID 69 (S): HA 5.054 5.054 4.211 0.843 RESID 69 (S): CA 58.019 58.019 60.026 -2.007 RESID 69 (S): CB 62.658 62.658 62.139 0.519 RESID 69 (S): H 8.317 8.317 8.658 -0.341 RESID 70 (D): N 121.367 121.367 120.753 0.614 RESID 70 (D): HA 4.862 4.862 5.063 -0.201 RESID 70 (D): CA 57.500 57.500 53.839 3.661 RESID 70 (D): CB 43.024 43.024 41.418 1.606 RESID 70 (D): H 9.394 9.394 8.714 0.680 RESID 71 (R): N 119.732 119.732 119.434 0.298 RESID 71 (R): HA 4.189 4.189 2.314 1.875 RESID 71 (R): CA 57.946 57.946 57.194 0.752 RESID 71 (R): CB 30.408 30.408 28.607 1.801 RESID 71 (R): H 9.984 9.984 7.905 2.079 RESID 72 (S): N 109.111 109.111 112.683 -3.572 RESID 72 (S): HA 4.341 4.341 4.114 0.227 RESID 72 (S): CA 57.149 57.149 57.017 0.132 RESID 72 (S): CB 65.998 65.998 61.960 4.038 RESID 72 (S): H 7.284 7.284 7.255 0.029 RESID 73 (E): N 124.185 124.185 124.727 -0.542 RESID 73 (E): HA 2.976 2.976 3.375 -0.399 RESID 73 (E): CA 59.207 59.207 59.150 0.057 RESID 73 (E): CB 30.047 30.047 29.221 0.826 RESID 73 (E): H 8.626 8.626 8.350 0.276 RESID 74 (D): N 117.913 117.913 119.701 -1.788 RESID 74 (D): HA 4.458 4.458 4.378 0.080 RESID 74 (D): CA 57.830 57.830 57.447 0.383 RESID 74 (D): CB 40.244 40.244 40.307 -0.063 RESID 74 (D): H 8.207 8.207 8.219 -0.012 RESID 75 (D): N 120.112 120.112 118.019 2.093 RESID 75 (D): HA 4.262 4.262 4.249 0.013 RESID 75 (D): CA 57.515 57.515 55.846 1.669 RESID 75 (D): CB 41.136 41.136 39.080 2.056 RESID 75 (D): H 7.859 7.859 8.084 -0.225 RESID 76 (M): N 121.229 121.229 120.042 1.187 RESID 76 (M): HA 4.355 4.355 4.122 0.233 RESID 76 (M): CA 59.524 59.524 59.006 0.518 RESID 76 (M): CB 31.829 31.829 32.330 -0.501 RESID 76 (M): H 7.635 7.635 7.425 0.210 RESID 77 (F): N 116.424 116.424 116.450 -0.026 RESID 77 (F): HA 4.254 4.254 4.193 0.061 RESID 77 (F): CA 63.403 63.403 59.278 4.125 RESID 77 (F): CB 38.677 38.677 37.341 1.336 RESID 77 (F): H 7.809 7.809 7.149 0.660 RESID 78 (Q): N 121.132 121.132 120.409 0.723 RESID 78 (Q): HA 4.001 4.001 4.097 -0.096 RESID 78 (Q): CA 59.255 59.255 59.380 -0.125 RESID 78 (Q): CB 27.991 27.991 28.539 -0.548 RESID 78 (Q): H 8.378 8.378 8.222 0.156 RESID 79 (Y): N 120.392 120.392 119.970 0.422 RESID 79 (Y): HA 4.251 4.251 4.567 -0.316 RESID 79 (Y): CA 56.748 56.748 60.217 -3.469 RESID 79 (Y): CB 37.493 37.493 38.345 -0.852 RESID 79 (Y): H 8.211 8.211 7.838 0.373 RESID 80 (M): N 116.007 116.007 118.321 -2.314 RESID 80 (M): HA 3.102 3.102 4.492 -1.390 RESID 80 (M): CA 59.245 59.245 58.589 0.656 RESID 80 (M): CB 34.241 34.241 32.521 1.720 RESID 80 (M): H 7.858 7.858 7.899 -0.041 RESID 81 (M): N 115.868 115.868 117.927 -2.059 RESID 81 (M): HA 4.026 4.026 4.340 -0.314 RESID 81 (M): CA 57.124 57.124 57.615 -0.492 RESID 81 (M): CB 31.568 31.568 31.823 -0.255 RESID 81 (M): H 8.344 8.344 7.894 0.450 RESID 82 (E): N 119.568 119.568 118.495 1.073 RESID 82 (E): HA 4.081 4.081 4.150 -0.069 RESID 82 (E): CA 59.506 59.506 57.740 1.766 RESID 82 (E): CB 31.068 31.068 29.930 1.138 RESID 82 (E): H 8.174 8.174 7.759 0.415 RESID 83 (S): N 106.148 106.148 109.621 -3.473 RESID 83 (S): HA 4.723 4.723 4.436 0.287 RESID 83 (S): CA 58.177 58.177 58.500 -0.323 RESID 83 (S): CB 66.549 66.549 62.940 3.609 RESID 83 (S): H 7.883 7.883 7.509 0.374 RESID 84 (H): N 119.993 119.993 121.833 -1.840 RESID 84 (H): HA 3.766 3.766 4.115 -0.349 RESID 84 (H): CA 57.834 57.834 55.730 2.104 RESID 84 (H): CB 30.971 30.971 30.457 0.514 RESID 84 (H): H 7.732 7.732 7.304 0.428 RESID 85 (G): CA 44.663 44.663 44.993 -0.330 RESID 86 (D): N 121.042 121.042 119.642 1.400 RESID 86 (D): HA 4.701 4.701 4.545 0.156 RESID 86 (D): CA 53.352 53.352 51.621 1.731 RESID 86 (D): CB 38.923 38.923 39.454 -0.531 RESID 86 (D): H 8.616 8.616 7.414 1.202 RESID 87 (W): N 118.463 118.463 118.514 -0.051 RESID 87 (W): HA 5.075 5.075 4.850 0.225 RESID 87 (W): CA 54.955 54.955 57.602 -2.647 RESID 87 (W): CB 27.092 27.092 30.410 -3.318 RESID 87 (W): H 7.293 7.293 7.438 -0.145 RESID 88 (L): N 117.483 117.483 114.994 2.489 RESID 88 (L): HA 5.205 5.205 4.901 0.304 RESID 88 (L): CA 53.637 53.637 52.811 0.826 RESID 88 (L): CB 46.927 46.927 43.837 3.091 RESID 88 (L): H 7.857 7.857 8.401 -0.544 RESID 89 (A): N 119.521 119.521 120.608 -1.087 RESID 89 (A): HA 5.492 5.492 4.846 0.646 RESID 89 (A): CA 51.070 51.070 51.238 -0.168 RESID 89 (A): CB 23.184 23.184 22.385 0.799 RESID 89 (A): H 9.062 9.062 7.955 1.107 RESID 90 (I): N 121.459 121.459 124.642 -3.183 RESID 90 (I): HA 4.367 4.367 4.283 0.084 RESID 90 (I): CA 59.316 59.316 59.283 0.033 RESID 90 (I): CB 39.208 39.208 37.545 1.663 RESID 90 (I): H 7.955 7.955 8.242 -0.287 RESID 91 (P): HA 4.192 4.192 4.200 -0.008 RESID 91 (P): CA 64.387 64.387 62.918 1.469 RESID 91 (P): CB 31.901 31.901 31.592 0.309 RESID 92 (Y): N 125.534 125.534 121.660 3.874 RESID 92 (Y): HA 3.849 3.849 4.062 -0.213 RESID 92 (Y): CA 60.635 60.635 59.694 0.941 RESID 92 (Y): CB 39.190 39.190 37.095 2.095 RESID 92 (Y): H 8.882 8.882 8.232 0.650 RESID 93 (R): N 122.924 122.924 118.824 4.100 RESID 93 (R): HA 3.427 3.427 4.309 -0.882 RESID 93 (R): CA 57.434 57.434 56.138 1.296 RESID 93 (R): CB 27.798 27.798 29.402 -1.605 RESID 93 (R): H 8.907 8.907 7.557 1.350 RESID 94 (S): N 112.618 112.618 115.885 -3.267 RESID 94 (S): HA 4.427 4.427 4.624 -0.197 RESID 94 (S): CA 57.839 57.839 54.974 2.865 RESID 94 (S): CB 65.984 65.984 61.782 4.202 RESID 94 (S): H 7.564 7.564 8.398 -0.834 RESID 95 (G): CA 48.202 48.202 48.383 -0.181 RESID 96 (P): HA 4.331 4.331 4.050 0.281 RESID 96 (P): CA 65.763 65.763 65.349 0.414 RESID 96 (P): CB 31.787 31.787 31.201 0.586 RESID 97 (A): N 118.058 118.058 119.424 -1.366 RESID 97 (A): HA 3.840 3.840 4.199 -0.359 RESID 97 (A): CA 55.311 55.311 54.884 0.427 RESID 97 (A): CB 17.730 17.730 18.499 -0.769 RESID 97 (A): H 7.086 7.086 8.878 -1.792 RESID 98 (S): N 116.381 116.381 115.396 0.985 RESID 98 (S): HA 4.070 4.070 4.207 -0.137 RESID 98 (S): CA 61.361 61.361 61.488 -0.127 RESID 98 (S): CB 62.183 62.183 63.327 -1.144 RESID 98 (S): H 7.828 7.828 8.653 -0.825 RESID 99 (N): N 121.093 121.093 121.045 0.048 RESID 99 (N): HA 4.197 4.197 4.404 -0.207 RESID 99 (N): CA 55.886 55.886 55.999 -0.113 RESID 99 (N): CB 37.363 37.363 37.643 -0.280 RESID 99 (N): H 8.356 8.356 8.015 0.341 RESID 100 (V): N 119.270 119.270 120.146 -0.876 RESID 100 (V): HA 3.333 3.333 3.757 -0.424 RESID 100 (V): CA 66.160 66.160 66.931 -0.771 RESID 100 (V): CB 31.516 31.516 31.246 0.270 RESID 100 (V): H 8.296 8.296 7.715 0.581 RESID 101 (T): N 116.662 116.662 116.707 -0.045 RESID 101 (T): HA 3.724 3.724 3.849 -0.125 RESID 101 (T): CA 67.133 67.133 66.906 0.227 RESID 101 (T): CB 68.846 68.846 68.127 0.719 RESID 101 (T): H 7.319 7.319 7.622 -0.303 RESID 102 (A): N 120.931 120.931 122.320 -1.389 RESID 102 (A): HA 4.024 4.024 4.228 -0.204 RESID 102 (A): CA 54.125 54.125 54.264 -0.139 RESID 102 (A): CB 18.201 18.201 18.349 -0.148 RESID 102 (A): H 7.539 7.539 8.448 -0.909 RESID 103 (K): N 119.846 119.846 119.232 0.614 RESID 103 (K): HA 3.687 3.687 4.150 -0.463 RESID 103 (K): CA 58.707 58.707 58.526 0.181 RESID 103 (K): CB 32.022 32.022 32.861 -0.839 RESID 103 (K): H 7.896 7.896 7.964 -0.068 RESID 104 (Y): N 112.332 112.332 117.640 -5.308 RESID 104 (Y): HA 4.578 4.578 4.379 0.199 RESID 104 (Y): CA 57.934 57.934 59.684 -1.750 RESID 104 (Y): CB 38.245 38.245 38.873 -0.628 RESID 104 (Y): H 6.948 6.948 8.164 -1.216 RESID 105 (G): N 108.921 108.921 107.516 1.405 RESID 105 (G): CA 47.053 47.053 45.586 1.467 RESID 105 (G): H 7.505 7.505 7.432 0.073 RESID 106 (I): N 117.119 117.119 120.839 -3.720 RESID 106 (I): HA 3.729 3.729 3.866 -0.137 RESID 106 (I): CA 59.402 59.402 62.440 -3.038 RESID 106 (I): CB 35.437 35.437 37.332 -1.895 RESID 106 (I): H 7.119 7.119 8.145 -1.026 RESID 107 (T): HA 4.285 4.285 4.079 0.206 RESID 107 (T): CA 60.991 60.991 63.054 -2.063 RESID 107 (T): CB 69.799 69.799 67.934 1.865 RESID 108 (G): N 110.872 110.872 108.875 1.997 RESID 108 (G): CA 44.987 44.987 44.492 0.495 RESID 108 (G): H 7.633 7.633 8.213 -0.580 RESID 109 (I): N 112.955 112.955 119.491 -6.536 RESID 109 (I): HA 4.391 4.391 4.178 0.213 RESID 109 (I): CA 58.377 58.377 57.925 0.452 RESID 109 (I): CB 39.976 39.976 36.099 3.877 RESID 109 (I): H 7.735 7.735 7.509 0.226 RESID 110 (P): HA 5.134 5.134 4.858 0.276 RESID 110 (P): CA 61.464 61.464 62.572 -1.108 RESID 110 (P): CB 36.267 36.267 33.009 3.258 RESID 111 (A): N 122.173 122.173 124.646 -2.473 RESID 111 (A): HA 4.641 4.641 4.710 -0.069 RESID 111 (A): CA 51.798 51.798 52.031 -0.233 RESID 111 (A): CB 22.743 22.743 22.070 0.673 RESID 111 (A): H 8.723 8.723 8.525 0.198 RESID 112 (L): N 126.013 126.013 121.813 4.200 RESID 112 (L): HA 5.749 5.749 5.438 0.311 RESID 112 (L): CA 53.943 53.943 53.861 0.082 RESID 112 (L): CB 44.871 44.871 45.962 -1.091 RESID 112 (L): H 9.376 9.376 8.457 0.919 RESID 113 (V): N 129.217 129.217 126.281 2.936 RESID 113 (V): HA 4.415 4.415 4.371 0.044 RESID 113 (V): CA 61.503 61.503 60.928 0.575 RESID 113 (V): CB 34.724 34.724 35.386 -0.662 RESID 113 (V): H 9.041 9.041 9.430 -0.389 RESID 114 (I): N 127.341 127.341 127.586 -0.245 RESID 114 (I): HA 4.587 4.587 4.637 -0.050 RESID 114 (I): CA 57.496 57.496 58.616 -1.120 RESID 114 (I): CB 35.291 35.291 38.315 -3.023 RESID 114 (I): H 8.931 8.931 8.974 -0.043 RESID 115 (V): N 123.619 123.619 122.458 1.161 RESID 115 (V): HA 4.977 4.977 4.833 0.144 RESID 115 (V): CA 59.128 59.128 59.144 -0.016 RESID 115 (V): CB 36.184 36.184 36.213 -0.029 RESID 115 (V): H 9.395 9.395 9.334 0.061 RESID 116 (K): N 120.342 120.342 122.369 -2.027 RESID 116 (K): HA 4.750 4.750 4.431 0.319 RESID 116 (K): CA 56.252 56.252 56.167 0.085 RESID 116 (K): CB 34.246 34.246 33.297 0.949 RESID 116 (K): H 8.757 8.757 9.131 -0.374 RESID 117 (K): N 120.924 120.924 124.513 -3.589 RESID 117 (K): HA 3.767 3.767 3.985 -0.218 RESID 117 (K): CA 59.716 59.716 59.316 0.400 RESID 117 (K): CB 31.720 31.720 32.307 -0.587 RESID 117 (K): H 7.816 7.816 8.615 -0.799 RESID 118 (D): N 113.398 113.398 116.943 -3.545 RESID 118 (D): HA 4.321 4.321 4.454 -0.133 RESID 118 (D): CA 53.613 53.613 54.466 -0.853 RESID 118 (D): CB 39.919 39.919 40.975 -1.056 RESID 118 (D): H 7.467 7.467 8.225 -0.758 RESID 119 (G): N 109.597 109.597 107.558 2.039 RESID 119 (G): CA 44.876 44.876 45.466 -0.590 RESID 119 (G): H 8.727 8.727 8.225 0.502 RESID 120 (T): N 119.672 119.672 115.716 3.956 RESID 120 (T): HA 3.904 3.904 4.239 -0.335 RESID 120 (T): CA 64.691 64.691 62.493 2.198 RESID 120 (T): CB 68.816 68.816 69.140 -0.324 RESID 120 (T): H 8.269 8.269 7.698 0.571 RESID 121 (L): N 129.303 129.303 128.634 0.669 RESID 121 (L): HA 4.136 4.136 4.225 -0.089 RESID 121 (L): CA 56.730 56.730 55.627 1.103 RESID 121 (L): CB 42.736 42.736 42.505 0.231 RESID 121 (L): H 8.775 8.775 8.727 0.048 RESID 122 (I): N 126.490 126.490 123.632 2.858 RESID 122 (I): HA 4.104 4.104 4.271 -0.167 RESID 122 (I): CA 62.904 62.904 61.094 1.810 RESID 122 (I): CB 38.394 38.394 39.934 -1.540 RESID 122 (I): H 8.996 8.996 8.164 0.832 RESID 123 (S): N 109.492 109.492 115.242 -5.750 RESID 123 (S): HA 4.682 4.682 4.712 -0.030 RESID 123 (S): CA 56.933 56.933 56.910 0.022 RESID 123 (S): CB 65.242 65.242 64.724 0.518 RESID 123 (S): H 7.883 7.883 7.800 0.083 RESID 124 (M): N 125.779 125.779 124.392 1.387 RESID 124 (M): HA 4.802 4.802 4.498 0.304 RESID 124 (M): CA 54.851 54.851 56.212 -1.361 RESID 124 (M): CB 31.795 31.795 32.739 -0.943 RESID 124 (M): H 9.306 9.306 8.701 0.605 RESID 125 (N): N 120.193 120.193 120.435 -0.242 RESID 125 (N): HA 5.281 5.281 4.764 0.517 RESID 125 (N): CA 51.599 51.599 53.195 -1.596 RESID 125 (N): CB 38.458 38.458 37.452 1.006 RESID 125 (N): H 8.668 8.668 8.459 0.209 RESID 126 (G): N 107.012 107.012 108.540 -1.528 RESID 126 (G): CA 48.235 48.235 44.791 3.444 RESID 126 (G): H 7.797 7.797 9.058 -1.261 RESID 127 (R): N 120.831 120.831 122.811 -1.980 RESID 127 (R): HA 3.910 3.910 4.196 -0.286 RESID 127 (R): CA 59.246 59.246 59.899 -0.653 RESID 127 (R): CB 29.783 29.783 29.521 0.262 RESID 127 (R): H 8.532 8.532 8.047 0.485 RESID 128 (G): N 106.888 106.888 107.073 -0.185 RESID 128 (G): CA 46.893 46.893 46.990 -0.097 RESID 128 (G): H 7.772 7.772 8.896 -1.124 RESID 129 (E): N 122.097 122.097 121.626 0.471 RESID 129 (E): HA 4.050 4.050 4.095 -0.045 RESID 129 (E): CA 59.847 59.847 59.269 0.578 RESID 129 (E): CB 29.415 29.415 29.281 0.134 RESID 129 (E): H 8.182 8.182 7.899 0.283 RESID 130 (V): N 119.726 119.726 120.724 -0.998 RESID 130 (V): HA 3.627 3.627 3.312 0.315 RESID 130 (V): CA 66.988 66.988 66.587 0.401 RESID 130 (V): CB 31.900 31.900 31.553 0.347 RESID 130 (V): H 8.694 8.694 8.837 -0.143 RESID 131 (Q): N 118.808 118.808 118.332 0.476 RESID 131 (Q): HA 3.985 3.985 4.043 -0.058 RESID 131 (Q): CA 59.851 59.851 58.812 1.038 RESID 131 (Q): CB 28.784 28.784 28.460 0.324 RESID 131 (Q): H 8.431 8.431 8.144 0.287 RESID 132 (S): N 109.979 109.979 115.235 -5.256 RESID 132 (S): HA 4.408 4.408 4.318 0.090 RESID 132 (S): CA 60.679 60.679 61.055 -0.376 RESID 132 (S): CB 64.038 64.038 63.792 0.246 RESID 132 (S): H 7.854 7.854 8.017 -0.163 RESID 133 (L): N 118.698 118.698 120.440 -1.742 RESID 133 (L): HA 4.487 4.487 4.392 0.095 RESID 133 (L): CA 54.887 54.887 55.060 -0.173 RESID 133 (L): CB 44.817 44.817 42.671 2.146 RESID 133 (L): H 8.360 8.360 8.193 0.167 RESID 134 (G): N 112.911 112.911 107.712 5.199 RESID 134 (G): CA 44.954 44.954 45.827 -0.873 RESID 134 (G): H 8.593 8.593 8.370 0.223 RESID 135 (P): HA 4.082 4.082 4.236 -0.154 RESID 135 (P): CA 65.072 65.072 64.657 0.415 RESID 135 (P): CB 31.842 31.842 31.434 0.408 RESID 136 (R): N 117.221 117.221 118.826 -1.605 RESID 136 (R): HA 3.993 3.993 4.303 -0.310 RESID 136 (R): CA 57.940 57.940 57.586 0.354 RESID 136 (R): CB 28.873 28.873 29.734 -0.861 RESID 136 (R): H 7.372 7.372 7.788 -0.416 RESID 137 (A): N 122.743 122.743 123.639 -0.896 RESID 137 (A): HA 3.297 3.297 4.047 -0.750 RESID 137 (A): CA 54.266 54.266 54.355 -0.089 RESID 137 (A): CB 17.601 17.601 17.979 -0.378 RESID 137 (A): H 7.977 7.977 8.375 -0.398 RESID 138 (F): N 113.225 113.225 118.951 -5.726 RESID 138 (F): HA 3.412 3.412 3.907 -0.495 RESID 138 (F): CA 60.876 60.876 60.788 0.088 RESID 138 (F): CB 39.989 39.989 38.951 1.038 RESID 138 (F): H 6.594 6.594 7.651 -1.057 RESID 139 (Q): N 114.760 114.760 117.652 -2.892 RESID 139 (Q): HA 3.663 3.663 3.783 -0.120 RESID 139 (Q): CA 58.134 58.134 58.682 -0.548 RESID 139 (Q): CB 27.627 27.627 28.592 -0.965 RESID 139 (Q): H 6.994 6.994 7.739 -0.745 RESID 140 (N): N 115.701 115.701 117.302 -1.601 RESID 140 (N): HA 4.297 4.297 4.555 -0.258 RESID 140 (N): CA 55.090 55.090 55.982 -0.892 RESID 140 (N): CB 37.213 37.213 38.866 -1.653 RESID 140 (N): H 6.664 6.664 8.496 -1.832 RESID 141 (W): N 121.066 121.066 118.857 2.209 RESID 141 (W): HA 4.417 4.417 4.479 -0.062 RESID 141 (W): CA 57.380 57.380 59.012 -1.632 RESID 141 (W): CB 28.675 28.675 29.219 -0.544 RESID 141 (W): H 7.326 7.326 8.088 -0.762 RESID 142 (A): N 117.032 117.032 116.542 0.490 RESID 142 (A): HA 3.925 3.925 4.320 -0.395 RESID 142 (A): CA 52.776 52.776 50.709 2.067 RESID 142 (A): CB 18.420 18.420 19.160 -0.740 RESID 142 (A): H 7.772 7.772 7.195 0.577 N HA C CA CB H RESID 4 (I): -4.331 0.485 ----- -3.602 0.644 -1.242 RESID 5 (Q): -1.032 0.022 ----- -0.209 -0.486 -1.036 RESID 6 (G): 1.963 ----- ----- 1.267 ----- -0.023 RESID 7 (I): -2.245 -0.069 ----- 1.284 -0.160 -0.362 RESID 8 (K): 0.463 0.038 ----- -0.223 -0.317 -0.262 RESID 9 (L): 1.897 0.426 ----- -1.858 -2.616 -0.134 RESID 10 (V): -8.785 0.777 ----- -0.859 3.421 0.607 RESID 11 (K): -8.019 0.484 ----- -2.003 2.149 -0.873 RESID 12 (K): -5.831 0.512 ----- -0.208 1.194 1.367 RESID 13 (N): -2.395 -0.002 ----- -1.851 -1.081 -1.046 RESID 14 (R): -3.116 0.245 ----- 1.082 -0.577 0.362 RESID 15 (C): 1.234 -0.359 ----- 2.795 -2.384 -0.096 RESID 16 (E): 1.976 -0.203 ----- 0.092 0.374 0.150 RESID 17 (V): 3.539 0.110 ----- -0.547 0.870 0.128 RESID 18 (N): 4.549 -0.506 ----- 1.691 0.175 0.385 RESID 19 (A): -0.110 -0.141 ----- 1.294 1.172 0.667 RESID 20 (N): -1.800 -0.278 ----- -0.480 -1.626 0.427 RESID 21 (E): 0.521 -0.198 ----- 0.409 0.085 -0.748 RESID 22 (A): -2.261 -0.075 ----- -0.213 0.367 0.039 RESID 23 (L): -5.936 0.191 ----- -1.141 0.262 0.206 RESID 24 (K): 2.998 0.019 ----- ----- ----- -0.440 RESID 25 (D): ----- -0.215 ----- -2.086 ----- ----- RESID 27 (D): ----- 0.257 ----- 2.366 4.632 ----- RESID 28 (I): 1.021 0.048 ----- -0.988 -1.504 0.428 RESID 29 (I): 4.128 -0.204 ----- -1.843 -2.461 -0.274 RESID 30 (G): -0.855 ----- ----- 0.306 ----- -0.220 RESID 31 (F): -1.033 0.519 ----- -0.165 0.546 0.135 RESID 32 (Y): -0.004 0.625 ----- -3.000 ----- 0.352 RESID 33 (F): 3.352 0.886 ----- 0.000 -1.143 0.688 RESID 34 (S): -4.798 0.568 ----- ----- 1.672 -0.404 RESID 35 (A): -6.164 0.113 ----- -0.431 5.612 -1.007 RESID 36 (H): 3.166 -1.513 ----- 1.592 3.467 1.554 RESID 37 (W): -10.533 0.652 ----- -3.981 0.945 -1.162 RESID 38 (C): 8.871 1.493 ----- -2.412 2.792 -0.082 RESID 42 (R): ----- -0.178 ----- 1.690 -0.997 ----- RESID 43 (G): 15.726 ----- ----- 1.043 ----- -0.798 RESID 44 (F): -1.090 -0.026 ----- 1.587 0.563 -0.322 RESID 45 (T): -2.067 -0.483 ----- 0.842 0.845 -0.023 RESID 46 (P): ----- 0.106 ----- 0.451 0.459 ----- RESID 47 (I): -0.119 -0.205 ----- -0.837 -0.617 -0.788 RESID 48 (L): 0.835 -0.488 ----- -0.583 0.440 -0.439 RESID 49 (A): 0.668 0.121 ----- 1.002 -0.509 0.482 RESID 50 (D): 1.055 -0.218 ----- 0.866 -0.527 0.274 RESID 51 (M): 0.126 -0.284 ----- -0.368 -1.673 -0.208 RESID 52 (Y): 1.881 -0.518 ----- 2.394 2.991 -0.219 RESID 53 (S): -4.227 0.474 ----- 0.029 0.286 0.338 RESID 54 (E): -1.578 0.014 ----- 0.131 -0.120 -0.385 RESID 55 (L): -0.775 0.005 ----- -0.153 -0.989 -0.481 RESID 56 (V): 0.042 -0.011 ----- -1.056 -0.112 0.251 RESID 57 (D): 2.635 0.148 ----- -0.020 -0.795 -0.148 RESID 58 (D): 1.016 0.044 ----- 0.005 0.721 -0.248 RESID 59 (S): 1.147 -0.156 ----- -0.551 0.012 -0.075 RESID 60 (A): -0.399 0.127 ----- -1.852 0.007 -0.484 RESID 61 (P): ----- 0.542 ----- -1.480 -1.440 ----- RESID 62 (F): 12.548 1.145 ----- -1.129 3.607 0.456 RESID 63 (E): 6.302 1.867 ----- -0.532 2.429 -0.395 RESID 64 (I): 3.233 -0.001 ----- -2.694 -0.793 1.071 RESID 65 (I): -2.747 -0.163 ----- 0.852 1.599 -0.202 RESID 66 (F): 3.182 0.538 ----- -3.940 0.733 1.213 RESID 67 (V): 7.912 -0.463 ----- 1.196 -2.580 1.439 RESID 68 (S): 8.589 0.187 ----- -0.372 1.252 0.454 RESID 69 (S): 5.978 0.843 ----- -2.007 0.519 -0.341 RESID 70 (D): 0.614 -0.201 ----- 3.661 1.606 0.680 RESID 71 (R): 0.298 1.875 ----- 0.752 1.801 2.079 RESID 72 (S): -3.572 0.227 ----- 0.132 4.038 0.029 RESID 73 (E): -0.542 -0.399 ----- 0.057 0.826 0.276 RESID 74 (D): -1.788 0.080 ----- 0.383 -0.063 -0.012 RESID 75 (D): 2.093 0.013 ----- 1.669 2.056 -0.225 RESID 76 (M): 1.187 0.233 ----- 0.518 -0.501 0.210 RESID 77 (F): -0.026 0.061 ----- 4.125 1.336 0.660 RESID 78 (Q): 0.723 -0.096 ----- -0.125 -0.548 0.156 RESID 79 (Y): 0.422 -0.316 ----- -3.469 -0.852 0.373 RESID 80 (M): -2.314 -1.390 ----- 0.656 1.720 -0.041 RESID 81 (M): -2.059 -0.314 ----- -0.492 -0.255 0.450 RESID 82 (E): 1.073 -0.069 ----- 1.766 1.138 0.415 RESID 83 (S): -3.473 0.287 ----- -0.323 3.609 0.374 RESID 84 (H): -1.840 -0.349 ----- 2.104 0.514 0.428 RESID 85 (G): ----- ----- ----- -0.330 ----- ----- RESID 86 (D): 1.400 0.156 ----- 1.731 -0.531 1.202 RESID 87 (W): -0.051 0.225 ----- -2.647 -3.318 -0.145 RESID 88 (L): 2.489 0.304 ----- 0.826 3.091 -0.544 RESID 89 (A): -1.087 0.646 ----- -0.168 0.799 1.107 RESID 90 (I): -3.183 0.084 ----- 0.033 1.663 -0.287 RESID 91 (P): ----- -0.008 ----- 1.469 0.309 ----- RESID 92 (Y): 3.874 -0.213 ----- 0.941 2.095 0.650 RESID 93 (R): 4.100 -0.882 ----- 1.296 -1.605 1.350 RESID 94 (S): -3.267 -0.197 ----- 2.865 4.202 -0.834 RESID 95 (G): ----- ----- ----- -0.181 ----- ----- RESID 96 (P): ----- 0.281 ----- 0.414 0.586 ----- RESID 97 (A): -1.366 -0.359 ----- 0.427 -0.769 -1.792 RESID 98 (S): 0.985 -0.137 ----- -0.127 -1.144 -0.825 RESID 99 (N): 0.048 -0.207 ----- -0.113 -0.280 0.341 RESID 100 (V): -0.876 -0.424 ----- -0.771 0.270 0.581 RESID 101 (T): -0.045 -0.125 ----- 0.227 0.719 -0.303 RESID 102 (A): -1.389 -0.204 ----- -0.139 -0.148 -0.909 RESID 103 (K): 0.614 -0.463 ----- 0.181 -0.839 -0.068 RESID 104 (Y): -5.308 0.199 ----- -1.750 -0.628 -1.216 RESID 105 (G): 1.405 ----- ----- 1.467 ----- 0.073 RESID 106 (I): -3.720 -0.137 ----- -3.038 -1.895 -1.026 RESID 107 (T): ----- 0.206 ----- -2.063 1.865 ----- RESID 108 (G): 1.997 ----- ----- 0.495 ----- -0.580 RESID 109 (I): -6.536 0.213 ----- 0.452 3.877 0.226 RESID 110 (P): ----- 0.276 ----- -1.108 3.258 ----- RESID 111 (A): -2.473 -0.069 ----- -0.233 0.673 0.198 RESID 112 (L): 4.200 0.311 ----- 0.082 -1.091 0.919 RESID 113 (V): 2.936 0.044 ----- 0.575 -0.662 -0.389 RESID 114 (I): -0.245 -0.050 ----- -1.120 -3.023 -0.043 RESID 115 (V): 1.161 0.144 ----- -0.016 -0.029 0.061 RESID 116 (K): -2.027 0.319 ----- 0.085 0.949 -0.374 RESID 117 (K): -3.589 -0.218 ----- 0.400 -0.587 -0.799 RESID 118 (D): -3.545 -0.133 ----- -0.853 -1.056 -0.758 RESID 119 (G): 2.039 ----- ----- -0.590 ----- 0.502 RESID 120 (T): 3.956 -0.335 ----- 2.198 -0.324 0.571 RESID 121 (L): 0.669 -0.089 ----- 1.103 0.231 0.048 RESID 122 (I): 2.858 -0.167 ----- 1.810 -1.540 0.832 RESID 123 (S): -5.750 -0.030 ----- 0.022 0.518 0.083 RESID 124 (M): 1.387 0.304 ----- -1.361 -0.943 0.605 RESID 125 (N): -0.242 0.517 ----- -1.596 1.006 0.209 RESID 126 (G): -1.528 ----- ----- 3.444 ----- -1.261 RESID 127 (R): -1.980 -0.286 ----- -0.653 0.262 0.485 RESID 128 (G): -0.185 ----- ----- -0.097 ----- -1.124 RESID 129 (E): 0.471 -0.045 ----- 0.578 0.134 0.283 RESID 130 (V): -0.998 0.315 ----- 0.401 0.347 -0.143 RESID 131 (Q): 0.476 -0.058 ----- 1.038 0.324 0.287 RESID 132 (S): -5.256 0.090 ----- -0.376 0.246 -0.163 RESID 133 (L): -1.742 0.095 ----- -0.173 2.146 0.167 RESID 134 (G): 5.199 ----- ----- -0.873 ----- 0.223 RESID 135 (P): ----- -0.154 ----- 0.415 0.408 ----- RESID 136 (R): -1.605 -0.310 ----- 0.354 -0.861 -0.416 RESID 137 (A): -0.896 -0.750 ----- -0.089 -0.378 -0.398 RESID 138 (F): -5.726 -0.495 ----- 0.088 1.038 -1.057 RESID 139 (Q): -2.892 -0.120 ----- -0.548 -0.965 -0.745 RESID 140 (N): -1.601 -0.258 ----- -0.892 -1.653 -1.832 RESID 141 (W): 2.209 -0.062 ----- -1.632 -0.544 -0.762 RESID 142 (A): 0.490 -0.395 ----- 2.067 -0.740 0.577 DATA CS_STAT_INFO N RMS: 3.767 ppm Count: 123 Average Difference: 0.025 +/- 3.783 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 147 Average Difference: -0.043 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 134 Average Difference: 0.024 +/- 1.465 ppm DATA CS_STAT_INFO CB RMS: 1.666 ppm Count: 122 Average Difference: -0.361 +/- 1.633 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 123 Average Difference: 0.023 +/- 0.683 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (F): HA 4.623 4.623 4.744 -0.121 RESID 3 (F): CA 57.933 57.933 57.380 0.553 RESID 3 (F): CB 38.383 38.383 41.068 -2.685 RESID 4 (I): N 112.467 112.467 119.281 -6.814 RESID 4 (I): HA 4.450 4.450 3.895 0.555 RESID 4 (I): CA 59.220 59.220 63.114 -3.894 RESID 4 (I): CB 38.837 38.837 37.647 1.190 RESID 4 (I): H 7.069 7.069 8.452 -1.383 RESID 5 (Q): N 120.035 120.035 120.221 -0.186 RESID 5 (Q): HA 4.022 4.022 4.055 -0.033 RESID 5 (Q): CA 57.379 57.379 57.017 0.363 RESID 5 (Q): CB 28.378 28.378 28.373 0.005 RESID 5 (Q): H 7.269 7.269 8.321 -1.052 RESID 6 (G): N 111.913 111.913 110.383 1.530 RESID 6 (G): CA 46.222 46.222 44.780 1.442 RESID 6 (G): H 8.616 8.616 8.594 0.022 RESID 7 (I): N 114.203 114.203 115.452 -1.249 RESID 7 (I): HA 4.692 4.692 4.759 -0.067 RESID 7 (I): CA 60.192 60.192 58.472 1.720 RESID 7 (I): CB 39.846 39.846 39.856 -0.010 RESID 7 (I): H 7.209 7.209 7.347 -0.138 RESID 8 (K): N 120.089 120.089 119.441 0.648 RESID 8 (K): HA 4.835 4.835 5.191 -0.356 RESID 8 (K): CA 55.430 55.430 55.281 0.150 RESID 8 (K): CB 33.160 33.160 34.411 -1.251 RESID 8 (K): H 8.000 8.000 8.249 -0.249 RESID 9 (L): N 120.612 120.612 121.440 -0.828 RESID 9 (L): HA 4.935 4.935 4.720 0.215 RESID 9 (L): CA 52.867 52.867 53.189 -0.322 RESID 9 (L): CB 44.827 44.827 44.505 0.322 RESID 9 (L): H 8.624 8.624 9.026 -0.402 RESID 10 (V): N 113.845 113.845 119.799 -5.954 RESID 10 (V): HA 5.527 5.527 4.757 0.770 RESID 10 (V): CA 59.176 59.176 60.652 -1.476 RESID 10 (V): CB 36.182 36.182 33.723 2.459 RESID 10 (V): H 9.139 9.139 8.249 0.890 RESID 11 (K): N 119.776 119.776 127.483 -7.707 RESID 11 (K): HA 4.836 4.836 4.429 0.407 RESID 11 (K): CA 54.883 54.883 56.181 -1.298 RESID 11 (K): CB 34.935 34.935 32.714 2.221 RESID 11 (K): H 7.814 7.814 8.706 -0.892 RESID 12 (K): N 118.274 118.274 123.095 -4.821 RESID 12 (K): HA 4.404 4.404 3.862 0.542 RESID 12 (K): CA 58.682 58.682 58.791 -0.109 RESID 12 (K): CB 32.850 32.850 31.720 1.130 RESID 12 (K): H 9.552 9.552 8.351 1.201 RESID 13 (N): N 114.092 114.092 117.042 -2.950 RESID 13 (N): HA 4.487 4.487 4.587 -0.100 RESID 13 (N): CA 51.666 51.666 53.175 -1.509 RESID 13 (N): CB 37.336 37.336 37.809 -0.472 RESID 13 (N): H 7.205 7.205 8.105 -0.900 RESID 14 (R): N 111.154 111.154 113.657 -2.503 RESID 14 (R): HA 3.413 3.413 3.543 -0.130 RESID 14 (R): CA 58.275 58.275 56.964 1.311 RESID 14 (R): CB 26.937 26.937 27.584 -0.646 RESID 14 (R): H 8.282 8.282 7.999 0.283 RESID 15 (C): N 118.810 118.810 118.417 0.393 RESID 15 (C): HA 4.274 4.274 4.585 -0.311 RESID 15 (C): CA 60.224 60.224 56.271 3.953 RESID 15 (C): CB 27.713 27.713 30.405 -2.692 RESID 15 (C): H 7.474 7.474 7.678 -0.204 RESID 16 (E): N 122.509 122.509 121.842 0.667 RESID 16 (E): HA 5.253 5.253 5.254 -0.001 RESID 16 (E): CA 54.994 54.994 54.552 0.442 RESID 16 (E): CB 32.624 32.624 32.635 -0.010 RESID 16 (E): H 8.453 8.453 8.069 0.384 RESID 17 (V): N 117.902 117.902 117.562 0.340 RESID 17 (V): HA 4.522 4.522 4.478 0.044 RESID 17 (V): CA 59.238 59.238 59.266 -0.028 RESID 17 (V): CB 35.254 35.254 35.050 0.204 RESID 17 (V): H 9.125 9.125 8.844 0.281 RESID 18 (N): N 123.419 123.419 120.398 3.021 RESID 18 (N): HA 4.719 4.719 4.955 -0.236 RESID 18 (N): CA 53.869 53.869 52.296 1.573 RESID 18 (N): CB 39.195 39.195 37.829 1.366 RESID 18 (N): H 8.961 8.961 8.719 0.242 RESID 19 (A): N 129.850 129.850 129.526 0.324 RESID 19 (A): HA 3.718 3.718 3.887 -0.169 RESID 19 (A): CA 56.346 56.346 54.954 1.392 RESID 19 (A): CB 19.577 19.577 18.399 1.177 RESID 19 (A): H 9.176 9.176 8.787 0.389 RESID 20 (N): N 113.712 113.712 116.887 -3.175 RESID 20 (N): HA 4.152 4.152 4.416 -0.264 RESID 20 (N): CA 55.907 55.907 56.408 -0.501 RESID 20 (N): CB 37.001 37.001 38.273 -1.272 RESID 20 (N): H 8.731 8.731 7.939 0.792 RESID 21 (E): N 117.952 117.952 117.349 0.603 RESID 21 (E): HA 4.128 4.128 4.403 -0.275 RESID 21 (E): CA 58.099 58.099 57.701 0.398 RESID 21 (E): CB 30.190 30.190 30.201 -0.011 RESID 21 (E): H 7.289 7.289 7.894 -0.605 RESID 22 (A): N 120.956 120.956 124.078 -3.122 RESID 22 (A): HA 4.111 4.111 4.173 -0.062 RESID 22 (A): CA 54.368 54.368 54.794 -0.426 RESID 22 (A): CB 19.106 19.106 18.707 0.399 RESID 22 (A): H 8.337 8.337 8.571 -0.234 RESID 23 (L): N 112.581 112.581 117.135 -4.554 RESID 23 (L): HA 4.309 4.309 4.181 0.128 RESID 23 (L): CA 53.335 53.335 55.021 -1.686 RESID 23 (L): CB 41.111 41.111 41.331 -0.220 RESID 23 (L): H 7.716 7.716 7.573 0.143 RESID 24 (K): N 122.640 122.640 119.183 3.457 RESID 24 (K): HA 3.920 3.920 3.791 0.129 RESID 24 (K): H 7.044 7.044 7.776 -0.732 RESID 25 (D): HA 4.160 4.160 4.168 -0.008 RESID 25 (D): CA 52.643 52.643 56.791 -4.148 RESID 27 (D): HA 4.881 4.881 4.893 -0.012 RESID 27 (D): CA 55.908 55.908 54.564 1.344 RESID 27 (D): CB 44.256 44.256 43.051 1.205 RESID 28 (I): N 120.259 120.259 118.494 1.765 RESID 28 (I): HA 4.573 4.573 4.484 0.089 RESID 28 (I): CA 59.769 59.769 60.480 -0.711 RESID 28 (I): CB 41.055 41.055 42.760 -1.705 RESID 28 (I): H 7.934 7.934 7.696 0.238 RESID 29 (I): N 127.457 127.457 121.914 5.543 RESID 29 (I): HA 4.659 4.659 4.795 -0.136 RESID 29 (I): CA 57.773 57.773 59.191 -1.418 RESID 29 (I): CB 40.713 40.713 43.068 -2.355 RESID 29 (I): H 9.065 9.065 9.128 -0.063 RESID 30 (G): N 111.140 111.140 109.858 1.282 RESID 30 (G): CA 44.064 44.064 43.441 0.623 RESID 30 (G): H 8.562 8.562 8.639 -0.077 RESID 31 (F): N 125.329 125.329 121.720 3.609 RESID 31 (F): HA 5.069 5.069 4.571 0.498 RESID 31 (F): CA 57.068 57.068 56.722 0.346 RESID 31 (F): CB 41.092 41.092 42.413 -1.321 RESID 31 (F): H 9.470 9.470 8.973 0.497 RESID 32 (Y): N 125.400 125.400 125.484 -0.084 RESID 32 (Y): HA 5.613 5.613 4.465 1.148 RESID 32 (Y): CA 52.968 52.968 56.482 -3.514 RESID 32 (Y): H 8.741 8.741 8.300 0.441 RESID 33 (F): N 129.909 129.909 126.807 3.102 RESID 33 (F): HA 5.192 5.192 4.544 0.648 RESID 33 (F): CA 56.531 56.531 56.340 0.191 RESID 33 (F): CB 39.000 39.000 39.583 -0.583 RESID 33 (F): H 9.387 9.387 7.914 1.473 RESID 34 (S): N 113.113 113.113 118.150 -5.037 RESID 34 (S): HA 4.879 4.879 4.239 0.640 RESID 34 (S): CB 65.434 65.434 63.859 1.575 RESID 34 (S): H 7.580 7.580 8.425 -0.845 RESID 35 (A): N 123.128 123.128 124.925 -1.797 RESID 35 (A): HA 4.738 4.738 4.634 0.104 RESID 35 (A): CA 52.077 52.077 52.981 -0.904 RESID 35 (A): CB 23.102 23.102 18.684 4.418 RESID 35 (A): H 7.802 7.802 8.466 -0.664 RESID 36 (H): N 122.771 122.771 114.599 8.172 RESID 36 (H): HA 2.823 2.823 4.277 -1.454 RESID 36 (H): CA 57.855 57.855 54.729 3.126 RESID 36 (H): CB 31.728 31.728 27.164 4.564 RESID 36 (H): H 10.288 10.288 8.556 1.732 RESID 37 (W): N 108.536 108.536 116.865 -8.329 RESID 37 (W): HA 4.223 4.223 4.070 0.153 RESID 37 (W): CA 54.864 54.864 57.805 -2.941 RESID 37 (W): CB 29.149 29.149 28.907 0.242 RESID 37 (W): H 6.593 6.593 7.630 -1.037 RESID 38 (C): N 125.838 125.838 118.250 7.588 RESID 38 (C): HA 4.629 4.629 3.188 1.441 RESID 38 (C): CA 56.001 56.001 59.118 -3.118 RESID 38 (C): CB 27.529 27.529 24.707 2.822 RESID 38 (C): H 6.215 6.215 6.488 -0.273 RESID 42 (R): HA 4.105 4.105 4.363 -0.258 RESID 42 (R): CA 59.824 59.824 57.419 2.405 RESID 42 (R): CB 29.910 29.910 30.621 -0.711 RESID 43 (G): N 128.650 128.650 109.928 18.722 RESID 43 (G): CA 45.937 45.937 44.735 1.202 RESID 43 (G): H 7.890 7.890 8.668 -0.778 RESID 44 (F): N 120.767 120.767 121.581 -0.814 RESID 44 (F): HA 4.730 4.730 4.689 0.041 RESID 44 (F): CA 59.866 59.866 60.852 -0.986 RESID 44 (F): CB 40.427 40.427 40.225 0.202 RESID 44 (F): H 7.815 7.815 7.951 -0.136 RESID 45 (T): N 115.897 115.897 117.346 -1.449 RESID 45 (T): HA 3.609 3.609 4.210 -0.601 RESID 45 (T): CA 69.120 69.120 67.637 1.483 RESID 45 (T): CB 67.356 67.356 66.610 0.746 RESID 45 (T): H 8.500 8.500 8.670 -0.170 RESID 46 (P): HA 4.362 4.362 4.376 -0.014 RESID 46 (P): CA 66.061 66.061 65.908 0.153 RESID 46 (P): CB 31.392 31.392 31.347 0.045 RESID 47 (I): N 117.027 117.027 116.656 0.371 RESID 47 (I): HA 3.791 3.791 3.800 -0.009 RESID 47 (I): CA 63.751 63.751 64.376 -0.625 RESID 47 (I): CB 37.475 37.475 37.676 -0.201 RESID 47 (I): H 6.655 6.655 7.805 -1.150 RESID 48 (L): N 122.971 122.971 121.948 1.023 RESID 48 (L): HA 3.786 3.786 4.169 -0.383 RESID 48 (L): CA 56.969 56.969 57.856 -0.887 RESID 48 (L): CB 41.199 41.199 40.939 0.260 RESID 48 (L): H 7.243 7.243 8.073 -0.830 RESID 49 (A): N 121.915 121.915 121.975 -0.060 RESID 49 (A): HA 4.202 4.202 4.012 0.190 RESID 49 (A): CA 55.975 55.975 54.906 1.069 RESID 49 (A): CB 17.774 17.774 18.116 -0.342 RESID 49 (A): H 9.042 9.042 7.916 1.126 RESID 50 (D): N 120.079 120.079 118.405 1.674 RESID 50 (D): HA 4.427 4.427 4.602 -0.175 RESID 50 (D): CA 57.459 57.459 57.088 0.371 RESID 50 (D): CB 40.472 40.472 40.990 -0.518 RESID 50 (D): H 8.019 8.019 7.615 0.404 RESID 51 (M): N 120.355 120.355 120.422 -0.067 RESID 51 (M): HA 3.972 3.972 4.235 -0.263 RESID 51 (M): CA 59.159 59.159 59.394 -0.235 RESID 51 (M): CB 31.618 31.618 33.194 -1.576 RESID 51 (M): H 7.631 7.631 7.765 -0.134 RESID 52 (Y): N 120.407 120.407 117.956 2.451 RESID 52 (Y): HA 4.044 4.044 4.633 -0.589 RESID 52 (Y): CA 62.364 62.364 59.285 3.079 RESID 52 (Y): CB 40.451 40.451 37.288 3.163 RESID 52 (Y): H 9.021 9.021 9.180 -0.159 RESID 53 (S): N 112.817 112.817 116.624 -3.807 RESID 53 (S): HA 4.027 4.027 3.612 0.415 RESID 53 (S): CA 61.640 61.640 61.154 0.486 RESID 53 (S): CB 62.744 62.744 62.971 -0.227 RESID 53 (S): H 8.386 8.386 8.162 0.224 RESID 54 (E): N 120.417 120.417 123.254 -2.837 RESID 54 (E): HA 4.016 4.016 4.081 -0.065 RESID 54 (E): CA 59.511 59.511 58.717 0.794 RESID 54 (E): CB 29.338 29.338 28.957 0.381 RESID 54 (E): H 7.375 7.375 7.719 -0.344 RESID 55 (L): N 119.441 119.441 120.303 -0.862 RESID 55 (L): HA 3.927 3.927 3.937 -0.010 RESID 55 (L): CA 57.682 57.682 57.804 -0.122 RESID 55 (L): CB 40.928 40.928 42.087 -1.159 RESID 55 (L): H 7.829 7.829 8.280 -0.451 RESID 56 (V): N 120.577 120.577 119.427 1.150 RESID 56 (V): HA 3.772 3.772 3.745 0.027 RESID 56 (V): CA 66.239 66.239 67.156 -0.917 RESID 56 (V): CB 31.202 31.202 31.204 -0.002 RESID 56 (V): H 8.645 8.645 8.189 0.456 RESID 57 (D): N 123.460 123.460 121.178 2.282 RESID 57 (D): HA 4.442 4.442 4.368 0.074 RESID 57 (D): CA 57.111 57.111 56.821 0.290 RESID 57 (D): CB 40.082 40.082 40.670 -0.588 RESID 57 (D): H 7.917 7.917 7.736 0.181 RESID 58 (D): N 118.978 118.978 117.841 1.137 RESID 58 (D): HA 4.840 4.840 4.704 0.136 RESID 58 (D): CA 53.803 53.803 53.866 -0.063 RESID 58 (D): CB 41.372 41.372 40.793 0.579 RESID 58 (D): H 7.359 7.359 7.366 -0.007 RESID 59 (S): N 111.821 111.821 112.956 -1.135 RESID 59 (S): HA 4.004 4.004 4.098 -0.093 RESID 59 (S): CA 58.617 58.617 59.377 -0.760 RESID 59 (S): CB 61.189 61.189 61.812 -0.623 RESID 59 (S): H 8.040 8.040 7.955 0.085 RESID 60 (A): N 123.200 123.200 123.553 -0.353 RESID 60 (A): HA 4.349 4.349 4.129 0.220 RESID 60 (A): CA 50.440 50.440 52.479 -2.039 RESID 60 (A): CB 18.541 18.541 18.808 -0.267 RESID 60 (A): H 8.109 8.109 8.548 -0.439 RESID 61 (P): HA 4.978 4.978 4.463 0.515 RESID 61 (P): CA 62.309 62.309 63.812 -1.503 RESID 61 (P): CB 28.792 28.792 29.610 -0.818 RESID 62 (F): N 126.510 126.510 114.421 12.089 RESID 62 (F): HA 6.034 6.034 5.346 0.688 RESID 62 (F): CA 54.489 54.489 55.773 -1.284 RESID 62 (F): CB 44.450 44.450 41.834 2.616 RESID 62 (F): H 8.521 8.521 8.196 0.325 RESID 63 (E): N 126.522 126.522 120.096 6.426 RESID 63 (E): HA 5.024 5.024 2.414 2.610 RESID 63 (E): CA 52.972 52.972 52.599 0.373 RESID 63 (E): CB 34.988 34.988 33.359 1.629 RESID 63 (E): H 7.775 7.775 8.909 -1.134 RESID 64 (I): N 126.357 126.357 122.637 3.720 RESID 64 (I): HA 4.443 4.443 3.973 0.470 RESID 64 (I): CA 57.264 57.264 59.966 -2.702 RESID 64 (I): CB 38.963 38.963 40.017 -1.054 RESID 64 (I): H 9.279 9.279 7.891 1.388 RESID 65 (I): N 123.874 123.874 126.081 -2.207 RESID 65 (I): HA 4.080 4.080 4.258 -0.178 RESID 65 (I): CA 59.624 59.624 59.800 -0.175 RESID 65 (I): CB 39.313 39.313 38.764 0.549 RESID 65 (I): H 8.447 8.447 8.434 0.013 RESID 66 (F): N 130.454 130.454 127.924 2.530 RESID 66 (F): HA 5.398 5.398 4.796 0.602 RESID 66 (F): CA 54.513 54.513 58.110 -3.597 RESID 66 (F): CB 40.034 40.034 39.788 0.246 RESID 66 (F): H 9.942 9.942 8.727 1.215 RESID 67 (V): N 130.593 130.593 122.969 7.624 RESID 67 (V): HA 3.930 3.930 4.755 -0.825 RESID 67 (V): CA 60.704 60.704 59.378 1.326 RESID 67 (V): CB 31.645 31.645 35.088 -3.443 RESID 67 (V): H 9.013 9.013 7.746 1.267 RESID 68 (S): N 121.628 121.628 113.455 8.173 RESID 68 (S): HA 4.388 4.388 4.234 0.154 RESID 68 (S): CA 58.545 58.545 58.545 0.000 RESID 68 (S): CB 65.099 65.099 64.333 0.766 RESID 68 (S): H 8.722 8.722 8.419 0.303 RESID 69 (S): N 123.847 123.847 117.445 6.402 RESID 69 (S): HA 5.054 5.054 4.247 0.807 RESID 69 (S): CA 58.019 58.019 59.965 -1.946 RESID 69 (S): CB 62.658 62.658 62.878 -0.220 RESID 69 (S): H 8.317 8.317 8.695 -0.378 RESID 70 (D): N 121.367 121.367 123.981 -2.614 RESID 70 (D): HA 4.862 4.862 5.040 -0.178 RESID 70 (D): CA 57.500 57.500 53.485 4.015 RESID 70 (D): CB 43.024 43.024 40.903 2.121 RESID 70 (D): H 9.394 9.394 8.986 0.408 RESID 71 (R): N 119.732 119.732 116.533 3.199 RESID 71 (R): HA 4.189 4.189 2.068 2.121 RESID 71 (R): CA 57.946 57.946 57.063 0.883 RESID 71 (R): CB 30.408 30.408 28.498 1.910 RESID 71 (R): H 9.984 9.984 8.075 1.909 RESID 72 (S): N 109.111 109.111 115.801 -6.690 RESID 72 (S): HA 4.341 4.341 4.178 0.163 RESID 72 (S): CA 57.149 57.149 57.364 -0.215 RESID 72 (S): CB 65.998 65.998 62.794 3.204 RESID 72 (S): H 7.284 7.284 7.421 -0.137 RESID 73 (E): N 124.185 124.185 126.825 -2.640 RESID 73 (E): HA 2.976 2.976 3.469 -0.493 RESID 73 (E): CA 59.207 59.207 59.703 -0.496 RESID 73 (E): CB 30.047 30.047 29.503 0.544 RESID 73 (E): H 8.626 8.626 8.603 0.023 RESID 74 (D): N 117.913 117.913 117.267 0.646 RESID 74 (D): HA 4.458 4.458 4.106 0.352 RESID 74 (D): CA 57.830 57.830 57.258 0.572 RESID 74 (D): CB 40.244 40.244 39.993 0.251 RESID 74 (D): H 8.207 8.207 8.158 0.049 RESID 75 (D): N 120.112 120.112 119.071 1.041 RESID 75 (D): HA 4.262 4.262 4.512 -0.250 RESID 75 (D): CA 57.515 57.515 55.736 1.779 RESID 75 (D): CB 41.136 41.136 39.363 1.773 RESID 75 (D): H 7.859 7.859 7.662 0.197 RESID 76 (M): N 121.229 121.229 119.652 1.577 RESID 76 (M): HA 4.355 4.355 3.824 0.531 RESID 76 (M): CA 59.524 59.524 59.143 0.381 RESID 76 (M): CB 31.829 31.829 32.650 -0.821 RESID 76 (M): H 7.635 7.635 7.083 0.552 RESID 77 (F): N 116.424 116.424 116.109 0.315 RESID 77 (F): HA 4.254 4.254 4.205 0.049 RESID 77 (F): CA 63.403 63.403 58.351 5.052 RESID 77 (F): CB 38.677 38.677 37.077 1.600 RESID 77 (F): H 7.809 7.809 7.006 0.803 RESID 78 (Q): N 121.132 121.132 120.694 0.438 RESID 78 (Q): HA 4.001 4.001 4.069 -0.068 RESID 78 (Q): CA 59.255 59.255 59.540 -0.285 RESID 78 (Q): CB 27.991 27.991 28.787 -0.796 RESID 78 (Q): H 8.378 8.378 8.550 -0.172 RESID 79 (Y): N 120.392 120.392 118.566 1.826 RESID 79 (Y): HA 4.251 4.251 4.512 -0.261 RESID 79 (Y): CA 56.748 56.748 61.292 -4.544 RESID 79 (Y): CB 37.493 37.493 38.333 -0.840 RESID 79 (Y): H 8.211 8.211 8.344 -0.133 RESID 80 (M): N 116.007 116.007 118.704 -2.697 RESID 80 (M): HA 3.102 3.102 4.414 -1.312 RESID 80 (M): CA 59.245 59.245 57.182 2.063 RESID 80 (M): CB 34.241 34.241 32.947 1.294 RESID 80 (M): H 7.858 7.858 7.732 0.126 RESID 81 (M): N 115.868 115.868 115.916 -0.048 RESID 81 (M): HA 4.026 4.026 4.110 -0.084 RESID 81 (M): CA 57.124 57.124 57.275 -0.151 RESID 81 (M): CB 31.568 31.568 32.197 -0.629 RESID 81 (M): H 8.344 8.344 7.991 0.353 RESID 82 (E): N 119.568 119.568 118.898 0.670 RESID 82 (E): HA 4.081 4.081 3.991 0.090 RESID 82 (E): CA 59.506 59.506 58.577 0.929 RESID 82 (E): CB 31.068 31.068 30.052 1.016 RESID 82 (E): H 8.174 8.174 8.012 0.162 RESID 83 (S): N 106.148 106.148 106.171 -0.023 RESID 83 (S): HA 4.723 4.723 4.421 0.302 RESID 83 (S): CA 58.177 58.177 58.174 0.003 RESID 83 (S): CB 66.549 66.549 63.137 3.412 RESID 83 (S): H 7.883 7.883 7.250 0.633 RESID 84 (H): N 119.993 119.993 122.951 -2.958 RESID 84 (H): HA 3.766 3.766 4.288 -0.522 RESID 84 (H): CA 57.834 57.834 55.753 2.081 RESID 84 (H): CB 30.971 30.971 29.585 1.386 RESID 84 (H): H 7.732 7.732 6.904 0.828 RESID 85 (G): CA 44.663 44.663 44.965 -0.302 RESID 86 (D): N 121.042 121.042 123.478 -2.436 RESID 86 (D): HA 4.701 4.701 4.760 -0.059 RESID 86 (D): CA 53.352 53.352 52.779 0.573 RESID 86 (D): CB 38.923 38.923 39.065 -0.142 RESID 86 (D): H 8.616 8.616 8.173 0.443 RESID 87 (W): N 118.463 118.463 118.158 0.305 RESID 87 (W): HA 5.075 5.075 4.878 0.197 RESID 87 (W): CA 54.955 54.955 57.405 -2.450 RESID 87 (W): CB 27.092 27.092 30.158 -3.066 RESID 87 (W): H 7.293 7.293 7.428 -0.135 RESID 88 (L): N 117.483 117.483 117.111 0.372 RESID 88 (L): HA 5.205 5.205 4.726 0.479 RESID 88 (L): CA 53.637 53.637 53.321 0.316 RESID 88 (L): CB 46.927 46.927 45.026 1.901 RESID 88 (L): H 7.857 7.857 8.458 -0.601 RESID 89 (A): N 119.521 119.521 122.069 -2.548 RESID 89 (A): HA 5.492 5.492 4.934 0.558 RESID 89 (A): CA 51.070 51.070 50.976 0.094 RESID 89 (A): CB 23.184 23.184 22.138 1.046 RESID 89 (A): H 9.062 9.062 8.091 0.971 RESID 90 (I): N 121.459 121.459 124.344 -2.885 RESID 90 (I): HA 4.367 4.367 4.211 0.156 RESID 90 (I): CA 59.316 59.316 59.461 -0.145 RESID 90 (I): CB 39.208 39.208 37.418 1.790 RESID 90 (I): H 7.955 7.955 8.719 -0.764 RESID 91 (P): HA 4.192 4.192 4.435 -0.243 RESID 91 (P): CA 64.387 64.387 63.038 1.349 RESID 91 (P): CB 31.901 31.901 31.654 0.247 RESID 92 (Y): N 125.534 125.534 119.039 6.495 RESID 92 (Y): HA 3.849 3.849 4.076 -0.227 RESID 92 (Y): CA 60.635 60.635 59.823 0.812 RESID 92 (Y): CB 39.190 39.190 37.418 1.772 RESID 92 (Y): H 8.882 8.882 8.383 0.499 RESID 93 (R): N 122.924 122.924 117.318 5.606 RESID 93 (R): HA 3.427 3.427 4.275 -0.848 RESID 93 (R): CA 57.434 57.434 56.000 1.434 RESID 93 (R): CB 27.798 27.798 29.345 -1.547 RESID 93 (R): H 8.907 8.907 7.206 1.701 RESID 94 (S): N 112.618 112.618 116.800 -4.182 RESID 94 (S): HA 4.427 4.427 4.633 -0.206 RESID 94 (S): CA 57.839 57.839 56.035 1.804 RESID 94 (S): CB 65.984 65.984 62.221 3.763 RESID 94 (S): H 7.564 7.564 8.481 -0.917 RESID 95 (G): CA 48.202 48.202 48.504 -0.302 RESID 96 (P): HA 4.331 4.331 4.053 0.278 RESID 96 (P): CA 65.763 65.763 65.074 0.689 RESID 96 (P): CB 31.787 31.787 31.062 0.725 RESID 97 (A): N 118.058 118.058 119.924 -1.866 RESID 97 (A): HA 3.840 3.840 4.217 -0.377 RESID 97 (A): CA 55.311 55.311 55.088 0.223 RESID 97 (A): CB 17.730 17.730 18.678 -0.948 RESID 97 (A): H 7.086 7.086 8.800 -1.714 RESID 98 (S): N 116.381 116.381 116.076 0.305 RESID 98 (S): HA 4.070 4.070 4.111 -0.041 RESID 98 (S): CA 61.361 61.361 61.108 0.253 RESID 98 (S): CB 62.183 62.183 62.262 -0.079 RESID 98 (S): H 7.828 7.828 8.473 -0.645 RESID 99 (N): N 121.093 121.093 120.662 0.431 RESID 99 (N): HA 4.197 4.197 4.387 -0.190 RESID 99 (N): CA 55.886 55.886 55.927 -0.041 RESID 99 (N): CB 37.363 37.363 38.151 -0.788 RESID 99 (N): H 8.356 8.356 7.846 0.510 RESID 100 (V): N 119.270 119.270 119.380 -0.110 RESID 100 (V): HA 3.333 3.333 3.571 -0.238 RESID 100 (V): CA 66.160 66.160 67.078 -0.918 RESID 100 (V): CB 31.516 31.516 31.652 -0.136 RESID 100 (V): H 8.296 8.296 7.557 0.739 RESID 101 (T): N 116.662 116.662 116.260 0.402 RESID 101 (T): HA 3.724 3.724 3.556 0.168 RESID 101 (T): CA 67.133 67.133 66.701 0.432 RESID 101 (T): CB 68.846 68.846 67.965 0.881 RESID 101 (T): H 7.319 7.319 7.620 -0.301 RESID 102 (A): N 120.931 120.931 122.451 -1.520 RESID 102 (A): HA 4.024 4.024 4.110 -0.086 RESID 102 (A): CA 54.125 54.125 54.262 -0.137 RESID 102 (A): CB 18.201 18.201 18.246 -0.045 RESID 102 (A): H 7.539 7.539 8.245 -0.706 RESID 103 (K): N 119.846 119.846 118.677 1.169 RESID 103 (K): HA 3.687 3.687 4.104 -0.417 RESID 103 (K): CA 58.707 58.707 58.569 0.138 RESID 103 (K): CB 32.022 32.022 32.675 -0.653 RESID 103 (K): H 7.896 7.896 7.906 -0.010 RESID 104 (Y): N 112.332 112.332 117.529 -5.197 RESID 104 (Y): HA 4.578 4.578 4.354 0.224 RESID 104 (Y): CA 57.934 57.934 58.655 -0.721 RESID 104 (Y): CB 38.245 38.245 38.668 -0.423 RESID 104 (Y): H 6.948 6.948 7.801 -0.853 RESID 105 (G): N 108.921 108.921 107.750 1.171 RESID 105 (G): CA 47.053 47.053 45.481 1.572 RESID 105 (G): H 7.505 7.505 7.456 0.049 RESID 106 (I): N 117.119 117.119 122.087 -4.968 RESID 106 (I): HA 3.729 3.729 3.847 -0.118 RESID 106 (I): CA 59.402 59.402 63.782 -4.380 RESID 106 (I): CB 35.437 35.437 36.989 -1.552 RESID 106 (I): H 7.119 7.119 8.028 -0.909 RESID 107 (T): HA 4.285 4.285 4.165 0.120 RESID 107 (T): CA 60.991 60.991 63.162 -2.171 RESID 107 (T): CB 69.799 69.799 67.807 1.992 RESID 108 (G): N 110.872 110.872 108.466 2.406 RESID 108 (G): CA 44.987 44.987 44.209 0.778 RESID 108 (G): H 7.633 7.633 7.988 -0.355 RESID 109 (I): N 112.955 112.955 119.144 -6.189 RESID 109 (I): HA 4.391 4.391 4.229 0.162 RESID 109 (I): CA 58.377 58.377 57.633 0.744 RESID 109 (I): CB 39.976 39.976 36.139 3.837 RESID 109 (I): H 7.735 7.735 7.506 0.229 RESID 110 (P): HA 5.134 5.134 4.784 0.350 RESID 110 (P): CA 61.464 61.464 62.439 -0.975 RESID 110 (P): CB 36.267 36.267 32.595 3.672 RESID 111 (A): N 122.173 122.173 124.547 -2.374 RESID 111 (A): HA 4.641 4.641 4.571 0.070 RESID 111 (A): CA 51.798 51.798 51.861 -0.063 RESID 111 (A): CB 22.743 22.743 22.004 0.739 RESID 111 (A): H 8.723 8.723 8.359 0.364 RESID 112 (L): N 126.013 126.013 122.246 3.767 RESID 112 (L): HA 5.749 5.749 5.165 0.584 RESID 112 (L): CA 53.943 53.943 53.774 0.169 RESID 112 (L): CB 44.871 44.871 45.353 -0.482 RESID 112 (L): H 9.376 9.376 8.433 0.943 RESID 113 (V): N 129.217 129.217 125.949 3.268 RESID 113 (V): HA 4.415 4.415 4.245 0.170 RESID 113 (V): CA 61.503 61.503 61.891 -0.388 RESID 113 (V): CB 34.724 34.724 34.379 0.345 RESID 113 (V): H 9.041 9.041 8.827 0.214 RESID 114 (I): N 127.341 127.341 128.172 -0.831 RESID 114 (I): HA 4.587 4.587 4.553 0.034 RESID 114 (I): CA 57.496 57.496 57.896 -0.400 RESID 114 (I): CB 35.291 35.291 38.224 -2.933 RESID 114 (I): H 8.931 8.931 8.291 0.640 RESID 115 (V): N 123.619 123.619 122.793 0.826 RESID 115 (V): HA 4.977 4.977 4.943 0.034 RESID 115 (V): CA 59.128 59.128 59.292 -0.164 RESID 115 (V): CB 36.184 36.184 36.081 0.103 RESID 115 (V): H 9.395 9.395 8.641 0.754 RESID 116 (K): N 120.342 120.342 123.341 -2.999 RESID 116 (K): HA 4.750 4.750 4.288 0.462 RESID 116 (K): CA 56.252 56.252 56.833 -0.581 RESID 116 (K): CB 34.246 34.246 32.928 1.318 RESID 116 (K): H 8.757 8.757 9.117 -0.360 RESID 117 (K): N 120.924 120.924 124.129 -3.205 RESID 117 (K): HA 3.767 3.767 3.991 -0.224 RESID 117 (K): CA 59.716 59.716 59.074 0.642 RESID 117 (K): CB 31.720 31.720 32.243 -0.523 RESID 117 (K): H 7.816 7.816 8.859 -1.043 RESID 118 (D): N 113.398 113.398 116.375 -2.977 RESID 118 (D): HA 4.321 4.321 4.483 -0.162 RESID 118 (D): CA 53.613 53.613 54.506 -0.893 RESID 118 (D): CB 39.919 39.919 40.933 -1.014 RESID 118 (D): H 7.467 7.467 8.248 -0.781 RESID 119 (G): N 109.597 109.597 106.419 3.178 RESID 119 (G): CA 44.876 44.876 44.975 -0.099 RESID 119 (G): H 8.727 8.727 8.201 0.526 RESID 120 (T): N 119.672 119.672 116.013 3.659 RESID 120 (T): HA 3.904 3.904 4.454 -0.550 RESID 120 (T): CA 64.691 64.691 61.722 2.969 RESID 120 (T): CB 68.816 68.816 69.586 -0.770 RESID 120 (T): H 8.269 8.269 7.743 0.526 RESID 121 (L): N 129.303 129.303 127.523 1.780 RESID 121 (L): HA 4.136 4.136 4.242 -0.106 RESID 121 (L): CA 56.730 56.730 55.497 1.233 RESID 121 (L): CB 42.736 42.736 42.046 0.690 RESID 121 (L): H 8.775 8.775 8.894 -0.119 RESID 122 (I): N 126.490 126.490 125.005 1.485 RESID 122 (I): HA 4.104 4.104 4.431 -0.327 RESID 122 (I): CA 62.904 62.904 61.180 1.724 RESID 122 (I): CB 38.394 38.394 40.731 -2.337 RESID 122 (I): H 8.996 8.996 7.855 1.141 RESID 123 (S): N 109.492 109.492 115.862 -6.370 RESID 123 (S): HA 4.682 4.682 4.688 -0.006 RESID 123 (S): CA 56.933 56.933 57.317 -0.384 RESID 123 (S): CB 65.242 65.242 64.377 0.864 RESID 123 (S): H 7.883 7.883 7.716 0.167 RESID 124 (M): N 125.779 125.779 125.616 0.163 RESID 124 (M): HA 4.802 4.802 4.418 0.384 RESID 124 (M): CA 54.851 54.851 56.964 -2.113 RESID 124 (M): CB 31.795 31.795 32.515 -0.720 RESID 124 (M): H 9.306 9.306 8.711 0.595 RESID 125 (N): N 120.193 120.193 120.008 0.185 RESID 125 (N): HA 5.281 5.281 4.685 0.596 RESID 125 (N): CA 51.599 51.599 53.605 -2.006 RESID 125 (N): CB 38.458 38.458 37.556 0.902 RESID 125 (N): H 8.668 8.668 8.529 0.139 RESID 126 (G): N 107.012 107.012 107.942 -0.930 RESID 126 (G): CA 48.235 48.235 45.159 3.076 RESID 126 (G): H 7.797 7.797 8.911 -1.114 RESID 127 (R): N 120.831 120.831 121.778 -0.947 RESID 127 (R): HA 3.910 3.910 4.241 -0.331 RESID 127 (R): CA 59.246 59.246 59.480 -0.234 RESID 127 (R): CB 29.783 29.783 28.898 0.885 RESID 127 (R): H 8.532 8.532 7.910 0.622 RESID 128 (G): N 106.888 106.888 107.870 -0.982 RESID 128 (G): CA 46.893 46.893 46.808 0.085 RESID 128 (G): H 7.772 7.772 8.982 -1.210 RESID 129 (E): N 122.097 122.097 121.129 0.968 RESID 129 (E): HA 4.050 4.050 4.099 -0.049 RESID 129 (E): CA 59.847 59.847 59.408 0.439 RESID 129 (E): CB 29.415 29.415 29.543 -0.128 RESID 129 (E): H 8.182 8.182 7.907 0.275 RESID 130 (V): N 119.726 119.726 120.545 -0.819 RESID 130 (V): HA 3.627 3.627 3.359 0.268 RESID 130 (V): CA 66.988 66.988 66.170 0.818 RESID 130 (V): CB 31.900 31.900 31.027 0.873 RESID 130 (V): H 8.694 8.694 8.660 0.034 RESID 131 (Q): N 118.808 118.808 118.089 0.719 RESID 131 (Q): HA 3.985 3.985 3.895 0.090 RESID 131 (Q): CA 59.851 59.851 58.399 1.452 RESID 131 (Q): CB 28.784 28.784 28.385 0.399 RESID 131 (Q): H 8.431 8.431 8.389 0.042 RESID 132 (S): N 109.979 109.979 115.114 -5.135 RESID 132 (S): HA 4.408 4.408 4.349 0.059 RESID 132 (S): CA 60.679 60.679 60.826 -0.147 RESID 132 (S): CB 64.038 64.038 63.707 0.331 RESID 132 (S): H 7.854 7.854 8.173 -0.319 RESID 133 (L): N 118.698 118.698 120.399 -1.701 RESID 133 (L): HA 4.487 4.487 4.358 0.129 RESID 133 (L): CA 54.887 54.887 54.494 0.393 RESID 133 (L): CB 44.817 44.817 42.757 2.060 RESID 133 (L): H 8.360 8.360 8.099 0.261 RESID 134 (G): N 112.911 112.911 108.197 4.714 RESID 134 (G): CA 44.954 44.954 45.861 -0.907 RESID 134 (G): H 8.593 8.593 7.974 0.619 RESID 135 (P): HA 4.082 4.082 4.243 -0.161 RESID 135 (P): CA 65.072 65.072 64.765 0.307 RESID 135 (P): CB 31.842 31.842 31.414 0.428 RESID 136 (R): N 117.221 117.221 118.831 -1.610 RESID 136 (R): HA 3.993 3.993 4.262 -0.269 RESID 136 (R): CA 57.940 57.940 58.185 -0.245 RESID 136 (R): CB 28.873 28.873 29.165 -0.292 RESID 136 (R): H 7.372 7.372 8.000 -0.628 RESID 137 (A): N 122.743 122.743 123.649 -0.906 RESID 137 (A): HA 3.297 3.297 4.055 -0.758 RESID 137 (A): CA 54.266 54.266 54.112 0.153 RESID 137 (A): CB 17.601 17.601 17.858 -0.258 RESID 137 (A): H 7.977 7.977 7.733 0.244 RESID 138 (F): N 113.225 113.225 119.081 -5.856 RESID 138 (F): HA 3.412 3.412 3.990 -0.578 RESID 138 (F): CA 60.876 60.876 60.696 0.180 RESID 138 (F): CB 39.989 39.989 38.833 1.156 RESID 138 (F): H 6.594 6.594 7.641 -1.047 RESID 139 (Q): N 114.760 114.760 117.693 -2.933 RESID 139 (Q): HA 3.663 3.663 3.743 -0.080 RESID 139 (Q): CA 58.134 58.134 58.675 -0.541 RESID 139 (Q): CB 27.627 27.627 28.809 -1.182 RESID 139 (Q): H 6.994 6.994 7.568 -0.574 RESID 140 (N): N 115.701 115.701 117.465 -1.764 RESID 140 (N): HA 4.297 4.297 4.614 -0.317 RESID 140 (N): CA 55.090 55.090 55.300 -0.210 RESID 140 (N): CB 37.213 37.213 38.136 -0.923 RESID 140 (N): H 6.664 6.664 8.280 -1.616 RESID 141 (W): N 121.066 121.066 119.401 1.665 RESID 141 (W): HA 4.417 4.417 4.475 -0.058 RESID 141 (W): CA 57.380 57.380 59.833 -2.453 RESID 141 (W): CB 28.675 28.675 28.939 -0.264 RESID 141 (W): H 7.326 7.326 8.357 -1.031 RESID 142 (A): N 117.032 117.032 116.060 0.972 RESID 142 (A): HA 3.925 3.925 4.387 -0.462 RESID 142 (A): CA 52.776 52.776 50.522 2.254 RESID 142 (A): CB 18.420 18.420 19.292 -0.872 RESID 142 (A): H 7.772 7.772 7.240 0.532 N HA C CA CB H RESID 4 (I): -6.814 0.555 ----- -3.894 1.190 -1.383 RESID 5 (Q): -0.186 -0.033 ----- 0.363 0.005 -1.052 RESID 6 (G): 1.530 ----- ----- 1.442 ----- 0.022 RESID 7 (I): -1.249 -0.067 ----- 1.720 -0.010 -0.138 RESID 8 (K): 0.648 -0.356 ----- 0.150 -1.251 -0.249 RESID 9 (L): -0.828 0.215 ----- -0.322 0.322 -0.402 RESID 10 (V): -5.954 0.770 ----- -1.476 2.459 0.890 RESID 11 (K): -7.707 0.407 ----- -1.298 2.221 -0.892 RESID 12 (K): -4.821 0.542 ----- -0.109 1.130 1.201 RESID 13 (N): -2.950 -0.100 ----- -1.509 -0.472 -0.900 RESID 14 (R): -2.503 -0.130 ----- 1.311 -0.646 0.283 RESID 15 (C): 0.393 -0.311 ----- 3.953 -2.692 -0.204 RESID 16 (E): 0.667 -0.001 ----- 0.442 -0.010 0.384 RESID 17 (V): 0.340 0.044 ----- -0.028 0.204 0.281 RESID 18 (N): 3.021 -0.236 ----- 1.573 1.366 0.242 RESID 19 (A): 0.324 -0.169 ----- 1.392 1.177 0.389 RESID 20 (N): -3.175 -0.264 ----- -0.501 -1.272 0.792 RESID 21 (E): 0.603 -0.275 ----- 0.398 -0.011 -0.605 RESID 22 (A): -3.122 -0.062 ----- -0.426 0.399 -0.234 RESID 23 (L): -4.554 0.128 ----- -1.686 -0.220 0.143 RESID 24 (K): 3.457 0.129 ----- ----- ----- -0.732 RESID 25 (D): ----- -0.008 ----- -4.148 ----- ----- RESID 27 (D): ----- -0.012 ----- 1.344 1.205 ----- RESID 28 (I): 1.765 0.089 ----- -0.711 -1.705 0.238 RESID 29 (I): 5.543 -0.136 ----- -1.418 -2.355 -0.063 RESID 30 (G): 1.282 ----- ----- 0.623 ----- -0.077 RESID 31 (F): 3.609 0.498 ----- 0.346 -1.321 0.497 RESID 32 (Y): -0.084 1.148 ----- -3.514 ----- 0.441 RESID 33 (F): 3.102 0.648 ----- 0.191 -0.583 1.473 RESID 34 (S): -5.037 0.640 ----- ----- 1.575 -0.845 RESID 35 (A): -1.797 0.104 ----- -0.904 4.418 -0.664 RESID 36 (H): 8.172 -1.454 ----- 3.126 4.564 1.732 RESID 37 (W): -8.329 0.153 ----- -2.941 0.242 -1.037 RESID 38 (C): 7.588 1.441 ----- -3.118 2.822 -0.273 RESID 42 (R): ----- -0.258 ----- 2.405 -0.711 ----- RESID 43 (G): 18.722 ----- ----- 1.202 ----- -0.778 RESID 44 (F): -0.814 0.041 ----- -0.986 0.202 -0.136 RESID 45 (T): -1.449 -0.601 ----- 1.483 0.746 -0.170 RESID 46 (P): ----- -0.014 ----- 0.153 0.045 ----- RESID 47 (I): 0.371 -0.009 ----- -0.625 -0.201 -1.150 RESID 48 (L): 1.023 -0.383 ----- -0.887 0.260 -0.830 RESID 49 (A): -0.060 0.190 ----- 1.069 -0.342 1.126 RESID 50 (D): 1.674 -0.175 ----- 0.371 -0.518 0.404 RESID 51 (M): -0.067 -0.263 ----- -0.235 -1.576 -0.134 RESID 52 (Y): 2.451 -0.589 ----- 3.079 3.163 -0.159 RESID 53 (S): -3.807 0.415 ----- 0.486 -0.227 0.224 RESID 54 (E): -2.837 -0.065 ----- 0.794 0.381 -0.344 RESID 55 (L): -0.862 -0.010 ----- -0.122 -1.159 -0.451 RESID 56 (V): 1.150 0.027 ----- -0.917 -0.002 0.456 RESID 57 (D): 2.282 0.074 ----- 0.290 -0.588 0.181 RESID 58 (D): 1.137 0.136 ----- -0.063 0.579 -0.007 RESID 59 (S): -1.135 -0.093 ----- -0.760 -0.623 0.085 RESID 60 (A): -0.353 0.220 ----- -2.039 -0.267 -0.439 RESID 61 (P): ----- 0.515 ----- -1.503 -0.818 ----- RESID 62 (F): 12.089 0.688 ----- -1.284 2.616 0.325 RESID 63 (E): 6.426 2.610 ----- 0.373 1.629 -1.134 RESID 64 (I): 3.720 0.470 ----- -2.702 -1.054 1.388 RESID 65 (I): -2.207 -0.178 ----- -0.175 0.549 0.013 RESID 66 (F): 2.530 0.602 ----- -3.597 0.246 1.215 RESID 67 (V): 7.624 -0.825 ----- 1.326 -3.443 1.267 RESID 68 (S): 8.173 0.154 ----- 0.000 0.766 0.303 RESID 69 (S): 6.402 0.807 ----- -1.946 -0.220 -0.378 RESID 70 (D): -2.614 -0.178 ----- 4.015 2.121 0.408 RESID 71 (R): 3.199 2.121 ----- 0.883 1.910 1.909 RESID 72 (S): -6.690 0.163 ----- -0.215 3.204 -0.137 RESID 73 (E): -2.640 -0.493 ----- -0.496 0.544 0.023 RESID 74 (D): 0.646 0.352 ----- 0.572 0.251 0.049 RESID 75 (D): 1.041 -0.250 ----- 1.779 1.773 0.197 RESID 76 (M): 1.577 0.531 ----- 0.381 -0.821 0.552 RESID 77 (F): 0.315 0.049 ----- 5.052 1.600 0.803 RESID 78 (Q): 0.438 -0.068 ----- -0.285 -0.796 -0.172 RESID 79 (Y): 1.826 -0.261 ----- -4.544 -0.840 -0.133 RESID 80 (M): -2.697 -1.312 ----- 2.063 1.294 0.126 RESID 81 (M): -0.048 -0.084 ----- -0.151 -0.629 0.353 RESID 82 (E): 0.670 0.090 ----- 0.929 1.016 0.162 RESID 83 (S): -0.023 0.302 ----- 0.003 3.412 0.633 RESID 84 (H): -2.958 -0.522 ----- 2.081 1.386 0.828 RESID 85 (G): ----- ----- ----- -0.302 ----- ----- RESID 86 (D): -2.436 -0.059 ----- 0.573 -0.142 0.443 RESID 87 (W): 0.305 0.197 ----- -2.450 -3.066 -0.135 RESID 88 (L): 0.372 0.479 ----- 0.316 1.901 -0.601 RESID 89 (A): -2.548 0.558 ----- 0.094 1.046 0.971 RESID 90 (I): -2.885 0.156 ----- -0.145 1.790 -0.764 RESID 91 (P): ----- -0.243 ----- 1.349 0.247 ----- RESID 92 (Y): 6.495 -0.227 ----- 0.812 1.772 0.499 RESID 93 (R): 5.606 -0.848 ----- 1.434 -1.547 1.701 RESID 94 (S): -4.182 -0.206 ----- 1.804 3.763 -0.917 RESID 95 (G): ----- ----- ----- -0.302 ----- ----- RESID 96 (P): ----- 0.278 ----- 0.689 0.725 ----- RESID 97 (A): -1.866 -0.377 ----- 0.223 -0.948 -1.714 RESID 98 (S): 0.305 -0.041 ----- 0.253 -0.079 -0.645 RESID 99 (N): 0.431 -0.190 ----- -0.041 -0.788 0.510 RESID 100 (V): -0.110 -0.238 ----- -0.918 -0.136 0.739 RESID 101 (T): 0.402 0.168 ----- 0.432 0.881 -0.301 RESID 102 (A): -1.520 -0.086 ----- -0.137 -0.045 -0.706 RESID 103 (K): 1.169 -0.417 ----- 0.138 -0.653 -0.010 RESID 104 (Y): -5.197 0.224 ----- -0.721 -0.423 -0.853 RESID 105 (G): 1.171 ----- ----- 1.572 ----- 0.049 RESID 106 (I): -4.968 -0.118 ----- -4.380 -1.552 -0.909 RESID 107 (T): ----- 0.120 ----- -2.171 1.992 ----- RESID 108 (G): 2.406 ----- ----- 0.778 ----- -0.355 RESID 109 (I): -6.189 0.162 ----- 0.744 3.837 0.229 RESID 110 (P): ----- 0.350 ----- -0.975 3.672 ----- RESID 111 (A): -2.374 0.070 ----- -0.063 0.739 0.364 RESID 112 (L): 3.767 0.584 ----- 0.169 -0.482 0.943 RESID 113 (V): 3.268 0.170 ----- -0.388 0.345 0.214 RESID 114 (I): -0.831 0.034 ----- -0.400 -2.933 0.640 RESID 115 (V): 0.826 0.034 ----- -0.164 0.103 0.754 RESID 116 (K): -2.999 0.462 ----- -0.581 1.318 -0.360 RESID 117 (K): -3.205 -0.224 ----- 0.642 -0.523 -1.043 RESID 118 (D): -2.977 -0.162 ----- -0.893 -1.014 -0.781 RESID 119 (G): 3.178 ----- ----- -0.099 ----- 0.526 RESID 120 (T): 3.659 -0.550 ----- 2.969 -0.770 0.526 RESID 121 (L): 1.780 -0.106 ----- 1.233 0.690 -0.119 RESID 122 (I): 1.485 -0.327 ----- 1.724 -2.337 1.141 RESID 123 (S): -6.370 -0.006 ----- -0.384 0.864 0.167 RESID 124 (M): 0.163 0.384 ----- -2.113 -0.720 0.595 RESID 125 (N): 0.185 0.596 ----- -2.006 0.902 0.139 RESID 126 (G): -0.930 ----- ----- 3.076 ----- -1.114 RESID 127 (R): -0.947 -0.331 ----- -0.234 0.885 0.622 RESID 128 (G): -0.982 ----- ----- 0.085 ----- -1.210 RESID 129 (E): 0.968 -0.049 ----- 0.439 -0.128 0.275 RESID 130 (V): -0.819 0.268 ----- 0.818 0.873 0.034 RESID 131 (Q): 0.719 0.090 ----- 1.452 0.399 0.042 RESID 132 (S): -5.135 0.059 ----- -0.147 0.331 -0.319 RESID 133 (L): -1.701 0.129 ----- 0.393 2.060 0.261 RESID 134 (G): 4.714 ----- ----- -0.907 ----- 0.619 RESID 135 (P): ----- -0.161 ----- 0.307 0.428 ----- RESID 136 (R): -1.610 -0.269 ----- -0.245 -0.292 -0.628 RESID 137 (A): -0.906 -0.758 ----- 0.153 -0.258 0.244 RESID 138 (F): -5.856 -0.578 ----- 0.180 1.156 -1.047 RESID 139 (Q): -2.933 -0.080 ----- -0.541 -1.182 -0.574 RESID 140 (N): -1.764 -0.317 ----- -0.210 -0.923 -1.616 RESID 141 (W): 1.665 -0.058 ----- -2.453 -0.264 -1.031 RESID 142 (A): 0.972 -0.462 ----- 2.254 -0.872 0.532 DATA CS_STAT_INFO N RMS: 3.879 ppm Count: 123 Average Difference: -0.073 +/- 3.894 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 147 Average Difference: -0.040 +/- 0.527 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.605 ppm Count: 134 Average Difference: -0.007 +/- 1.611 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 122 Average Difference: -0.292 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 123 Average Difference: -0.014 +/- 0.720 ppm