For BMRB entry 25830: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 123.207 0.231 RESID 2 (L): HA 4.344 4.344 4.592 -0.248 RESID 2 (L): C 172.388 172.388 176.323 -3.935 RESID 2 (L): CA 52.560 52.560 55.005 -2.445 RESID 2 (L): CB 40.603 40.603 42.437 -1.834 RESID 2 (L): H 8.368 8.368 8.534 -0.166 RESID 3 (S): N 119.868 119.868 119.047 0.821 RESID 3 (S): HA 4.748 4.748 4.647 0.101 RESID 3 (S): C 173.163 173.163 175.764 -2.601 RESID 3 (S): CA 53.523 53.523 56.677 -3.154 RESID 3 (S): CB 62.412 62.412 65.201 -2.789 RESID 3 (S): H 8.550 8.550 8.361 0.189 RESID 4 (C): N 120.408 120.408 125.781 -5.373 RESID 4 (C): HA 4.586 4.586 4.295 0.291 RESID 4 (C): C 175.067 175.067 176.997 -1.930 RESID 4 (C): CA 52.166 52.166 60.383 -8.217 RESID 4 (C): CB 30.372 30.372 26.681 3.691 RESID 4 (C): H 9.222 9.222 9.115 0.107 RESID 5 (G): N 110.663 110.663 106.860 3.803 RESID 5 (G): C 174.023 174.023 175.475 -1.452 RESID 5 (G): CA 44.577 44.577 47.393 -2.816 RESID 5 (G): H 8.721 8.721 8.080 0.641 RESID 6 (T): N 118.884 118.884 116.584 2.300 RESID 6 (T): HA 4.031 4.031 4.470 -0.439 RESID 6 (T): C 172.782 172.782 176.394 -3.612 RESID 6 (T): CA 62.801 62.801 63.939 -1.138 RESID 6 (T): CB 65.896 65.896 69.886 -3.990 RESID 6 (T): H 7.676 7.676 7.911 -0.235 RESID 7 (V): N 120.789 120.789 122.926 -2.137 RESID 7 (V): HA 3.607 3.607 3.784 -0.177 RESID 7 (V): C 174.356 174.356 178.122 -3.766 RESID 7 (V): CA 63.774 63.774 66.203 -2.429 RESID 7 (V): CB 28.610 28.610 31.700 -3.090 RESID 7 (V): H 7.280 7.280 7.339 -0.059 RESID 8 (S): N 114.047 114.047 114.184 -0.137 RESID 8 (S): HA 3.858 3.858 4.149 -0.291 RESID 8 (S): C 173.948 173.948 175.336 -1.388 RESID 8 (S): CA 59.791 59.791 61.417 -1.626 RESID 8 (S): CB 59.242 59.242 62.834 -3.592 RESID 8 (S): H 8.501 8.501 7.842 0.659 RESID 9 (A): N 123.669 123.669 122.988 0.681 RESID 9 (A): HA 4.165 4.165 4.082 0.083 RESID 9 (A): C 177.740 177.740 178.543 -0.803 RESID 9 (A): CA 52.218 52.218 54.812 -2.594 RESID 9 (A): CB 15.348 15.348 18.258 -2.909 RESID 9 (A): H 7.685 7.685 7.513 0.172 RESID 10 (D): N 118.653 118.653 116.007 2.646 RESID 10 (D): HA 4.414 4.414 4.423 -0.009 RESID 10 (D): C 173.327 173.327 177.786 -4.459 RESID 10 (D): CA 53.357 53.357 55.892 -2.535 RESID 10 (D): CB 35.579 35.579 40.731 -5.152 RESID 10 (D): H 8.161 8.161 7.872 0.289 RESID 11 (L): N 115.104 115.104 120.279 -5.175 RESID 11 (L): HA 4.183 4.183 4.231 -0.048 RESID 11 (L): C 175.206 175.206 177.553 -2.347 RESID 11 (L): CA 51.360 51.360 56.333 -4.973 RESID 11 (L): CB 40.185 40.185 41.835 -1.650 RESID 11 (L): H 7.731 7.731 7.183 0.548 RESID 12 (A): N 124.133 124.133 122.991 1.142 RESID 12 (A): HA 4.309 4.309 4.144 0.166 RESID 12 (A): C 174.540 174.540 176.994 -2.454 RESID 12 (A): CA 54.075 54.075 56.620 -2.545 RESID 12 (A): CB 13.256 13.256 16.414 -3.158 RESID 12 (A): H 7.481 7.481 8.053 -0.572 RESID 13 (P): HA 4.674 4.674 4.476 0.198 RESID 13 (P): C 174.824 174.824 176.646 -1.822 RESID 13 (P): CA 61.982 61.982 64.497 -2.515 RESID 13 (P): CB 28.804 28.804 31.248 -2.444 RESID 14 (C): N 114.225 114.225 116.837 -2.612 RESID 14 (C): HA 4.722 4.722 4.635 0.087 RESID 14 (C): C 172.376 172.376 176.764 -4.388 RESID 14 (C): CA 51.481 51.481 60.208 -8.726 RESID 14 (C): CB 39.508 39.508 27.549 11.959 RESID 14 (C): H 8.938 8.938 7.604 1.334 RESID 15 (V): N 122.488 122.488 121.967 0.521 RESID 15 (V): HA 3.350 3.350 3.544 -0.194 RESID 15 (V): C 173.644 173.644 177.536 -3.892 RESID 15 (V): CA 66.608 66.608 67.215 -0.607 RESID 15 (V): CB 28.692 28.692 31.571 -2.879 RESID 15 (V): H 7.767 7.767 8.230 -0.463 RESID 16 (T): N 112.169 112.169 115.255 -3.086 RESID 16 (T): HA 4.012 4.012 3.960 0.052 RESID 16 (T): C 175.021 175.021 176.230 -1.209 RESID 16 (T): CA 63.879 63.879 66.607 -2.728 RESID 16 (T): CB 65.364 65.364 68.927 -3.563 RESID 16 (T): H 8.258 8.258 7.961 0.297 RESID 17 (Y): N 124.563 124.563 120.754 3.809 RESID 17 (Y): HA 4.265 4.265 4.392 -0.127 RESID 17 (Y): C 174.326 174.326 177.484 -3.158 RESID 17 (Y): CA 58.001 58.001 59.995 -1.994 RESID 17 (Y): CB 35.252 35.252 38.285 -3.033 RESID 17 (Y): H 8.280 8.280 7.686 0.594 RESID 18 (L): N 119.213 119.213 118.472 0.741 RESID 18 (L): HA 3.630 3.630 3.783 -0.153 RESID 18 (L): C 172.858 172.858 177.831 -4.973 RESID 18 (L): CA 54.171 54.171 56.927 -2.756 RESID 18 (L): CB 38.310 38.310 41.829 -3.519 RESID 18 (L): H 8.394 8.394 7.541 0.853 RESID 19 (Q): N 114.782 114.782 114.308 0.474 RESID 19 (Q): HA 4.582 4.582 4.599 -0.017 RESID 19 (Q): C 172.754 172.754 175.466 -2.712 RESID 19 (Q): CA 52.320 52.320 55.011 -2.691 RESID 19 (Q): CB 27.954 27.954 29.562 -1.608 RESID 19 (Q): H 7.319 7.319 7.468 -0.149 RESID 20 (A): N 126.473 126.473 124.211 2.262 RESID 20 (A): HA 4.494 4.494 4.593 -0.099 RESID 20 (A): C 171.072 171.072 175.547 -4.475 RESID 20 (A): CA 48.862 48.862 50.267 -1.405 RESID 20 (A): CB 15.610 15.610 18.559 -2.949 RESID 20 (A): H 7.292 7.292 7.102 0.190 RESID 21 (P): HA 4.440 4.440 4.450 -0.010 RESID 21 (P): C 174.052 174.052 176.923 -2.871 RESID 21 (P): CA 59.522 59.522 61.920 -2.398 RESID 21 (P): CB 29.853 29.853 32.561 -2.708 RESID 22 (N): N 117.448 117.448 118.049 -0.601 RESID 22 (N): HA 4.754 4.754 4.553 0.201 RESID 22 (N): C 173.299 173.299 176.633 -3.334 RESID 22 (N): CA 51.478 51.478 55.742 -4.264 RESID 22 (N): CB 35.291 35.291 38.070 -2.779 RESID 22 (N): H 8.466 8.466 8.700 -0.234 RESID 23 (N): N 113.171 113.171 115.252 -2.081 RESID 23 (N): HA 4.555 4.555 4.612 -0.057 RESID 23 (N): C 172.210 172.210 174.740 -2.530 RESID 23 (N): CA 50.626 50.626 53.114 -2.488 RESID 23 (N): CB 34.278 34.278 38.473 -4.195 RESID 23 (N): H 8.187 8.187 8.174 0.013 RESID 24 (A): N 122.578 122.578 122.243 0.335 RESID 24 (A): HA 4.394 4.394 4.541 -0.147 RESID 24 (A): C 173.708 173.708 176.290 -2.582 RESID 24 (A): CA 49.696 49.696 52.372 -2.676 RESID 24 (A): CB 18.288 18.288 20.227 -1.939 RESID 24 (A): H 7.381 7.381 7.503 -0.122 RESID 25 (S): N 115.237 115.237 115.761 -0.524 RESID 25 (S): HA 4.922 4.922 4.629 0.293 RESID 25 (S): C 181.107 181.107 172.373 8.734 RESID 25 (S): CA 53.033 53.033 55.478 -2.445 RESID 25 (S): CB 61.549 61.549 64.880 -3.331 RESID 25 (S): H 8.649 8.649 8.263 0.386 RESID 26 (P): HA 4.014 4.014 4.280 -0.266 RESID 26 (P): CA 57.292 57.292 61.474 -4.183 RESID 26 (P): CB 27.450 27.450 30.976 -3.526 RESID 27 (P): HA 4.881 4.881 4.705 0.176 RESID 27 (P): CA 58.500 58.500 60.871 -2.371 RESID 27 (P): CB 28.489 28.489 31.091 -2.602 RESID 28 (P): HA 4.421 4.421 4.258 0.163 RESID 28 (P): CA 64.505 64.505 66.538 -2.034 RESID 28 (P): CB 26.217 26.217 29.783 -3.566 RESID 29 (P): HA 4.477 4.477 4.403 0.074 RESID 29 (P): C 177.330 177.330 178.573 -1.243 RESID 29 (P): CA 62.883 62.883 65.179 -2.296 RESID 29 (P): CB 28.301 28.301 31.185 -2.884 RESID 30 (C): N 114.694 114.694 117.963 -3.269 RESID 30 (C): HA 4.456 4.456 4.284 0.172 RESID 30 (C): C 172.260 172.260 176.677 -4.417 RESID 30 (C): CA 55.585 55.585 61.416 -5.831 RESID 30 (C): CB 34.602 34.602 25.928 8.674 RESID 30 (C): H 7.637 7.637 7.616 0.021 RESID 31 (C): N 116.335 116.335 120.527 -4.192 RESID 31 (C): HA 4.607 4.607 4.085 0.522 RESID 31 (C): C 174.401 174.401 177.201 -2.800 RESID 31 (C): CA 51.858 51.858 62.746 -10.889 RESID 31 (C): CB 29.979 29.979 25.556 4.423 RESID 31 (C): H 7.083 7.083 8.040 -0.957 RESID 32 (A): N 121.738 121.738 121.510 0.228 RESID 32 (A): HA 4.070 4.070 3.971 0.099 RESID 32 (A): C 177.730 177.730 179.426 -1.696 RESID 32 (A): CA 52.557 52.557 55.262 -2.705 RESID 32 (A): CB 15.204 15.204 17.952 -2.748 RESID 32 (A): H 8.481 8.481 7.824 0.657 RESID 33 (G): N 108.715 108.715 106.629 2.086 RESID 33 (G): C 172.825 172.825 176.168 -3.343 RESID 33 (G): CA 44.748 44.748 47.256 -2.508 RESID 33 (G): H 7.683 7.683 7.818 -0.135 RESID 34 (V): N 121.079 121.079 121.343 -0.264 RESID 34 (V): HA 3.489 3.489 3.658 -0.169 RESID 34 (V): C 174.764 174.764 178.427 -3.663 RESID 34 (V): CA 63.930 63.930 66.112 -2.183 RESID 34 (V): CB 29.037 29.037 31.657 -2.620 RESID 34 (V): H 8.085 8.085 7.496 0.589 RESID 35 (K): N 117.845 117.845 119.296 -1.451 RESID 35 (K): HA 3.814 3.814 4.040 -0.226 RESID 35 (K): C 176.677 176.677 179.140 -2.463 RESID 35 (K): CA 57.849 57.849 59.418 -1.569 RESID 35 (K): CB 29.635 29.635 31.996 -2.361 RESID 35 (K): H 8.089 8.089 7.631 0.458 RESID 36 (K): N 120.507 120.507 120.889 -0.382 RESID 36 (K): HA 3.946 3.946 4.057 -0.111 RESID 36 (K): C 176.481 176.481 178.720 -2.239 RESID 36 (K): CA 56.889 56.889 58.995 -2.106 RESID 36 (K): CB 29.999 29.999 32.218 -2.219 RESID 36 (K): H 7.940 7.940 7.746 0.194 RESID 37 (L): N 121.929 121.929 119.555 2.374 RESID 37 (L): HA 4.012 4.012 3.927 0.085 RESID 37 (L): C 175.490 175.490 178.443 -2.953 RESID 37 (L): CA 55.567 55.567 57.481 -1.914 RESID 37 (L): CB 38.621 38.621 41.468 -2.847 RESID 37 (L): H 7.882 7.882 7.602 0.280 RESID 38 (L): N 117.061 117.061 119.012 -1.951 RESID 38 (L): HA 4.050 4.050 4.023 0.027 RESID 38 (L): C 177.275 177.275 178.507 -1.232 RESID 38 (L): CA 54.535 54.535 57.640 -3.105 RESID 38 (L): CB 38.448 38.448 41.634 -3.186 RESID 38 (L): H 7.812 7.812 7.416 0.396 RESID 39 (A): N 119.986 119.986 119.045 0.941 RESID 39 (A): HA 4.105 4.105 4.310 -0.205 RESID 39 (A): C 175.721 175.721 178.026 -2.305 RESID 39 (A): CA 50.910 50.910 52.416 -1.506 RESID 39 (A): CB 15.545 15.545 18.885 -3.340 RESID 39 (A): H 7.914 7.914 7.624 0.290 RESID 40 (A): N 118.015 118.015 122.005 -3.990 RESID 40 (A): HA 4.266 4.266 4.182 0.084 RESID 40 (A): C 174.416 174.416 178.123 -3.707 RESID 40 (A): CA 49.886 49.886 53.736 -3.850 RESID 40 (A): CB 16.330 16.330 19.399 -3.069 RESID 40 (A): H 7.302 7.302 7.543 -0.241 RESID 41 (A): N 122.389 122.389 117.986 4.403 RESID 41 (A): HA 4.605 4.605 4.247 0.358 RESID 41 (A): C 172.709 172.709 176.414 -3.705 RESID 41 (A): CA 47.917 47.917 52.085 -4.168 RESID 41 (A): CB 15.072 15.072 19.805 -4.733 RESID 41 (A): H 7.304 7.304 7.566 -0.262 RESID 42 (T): N 113.142 113.142 110.173 2.969 RESID 42 (T): HA 4.422 4.422 4.424 -0.002 RESID 42 (T): C 172.086 172.086 174.647 -2.561 RESID 42 (T): CA 59.772 59.772 62.474 -2.701 RESID 42 (T): CB 66.992 66.992 68.967 -1.975 RESID 42 (T): H 8.663 8.663 8.387 0.276 RESID 43 (T): N 111.501 111.501 111.612 -0.111 RESID 43 (T): HA 4.704 4.704 4.590 0.114 RESID 43 (T): C 172.283 172.283 175.112 -2.829 RESID 43 (T): CA 56.869 56.869 59.746 -2.877 RESID 43 (T): CB 69.211 69.211 71.535 -2.324 RESID 43 (T): H 7.705 7.705 7.441 0.264 RESID 44 (T): N 119.157 119.157 114.763 4.394 RESID 44 (T): HA 3.861 3.861 4.259 -0.398 RESID 44 (T): CA 66.420 66.420 67.067 -0.647 RESID 44 (T): CB 63.702 63.702 66.897 -3.195 RESID 44 (T): H 9.305 9.305 8.394 0.911 RESID 45 (P): HA 4.345 4.345 4.442 -0.097 RESID 45 (P): C 177.238 177.238 177.962 -0.724 RESID 45 (P): CA 63.192 63.192 65.154 -1.962 RESID 45 (P): CB 28.232 28.232 31.389 -3.156 RESID 46 (D): N 117.412 117.412 119.321 -1.909 RESID 46 (D): HA 4.571 4.571 4.377 0.194 RESID 46 (D): C 175.358 175.358 178.013 -2.655 RESID 46 (D): CA 54.436 54.436 56.791 -2.355 RESID 46 (D): CB 37.884 37.884 40.369 -2.485 RESID 46 (D): H 7.238 7.238 8.234 -0.996 RESID 47 (R): N 122.342 122.342 118.178 4.164 RESID 47 (R): HA 3.754 3.754 4.082 -0.328 RESID 47 (R): C 176.688 176.688 178.810 -2.122 RESID 47 (R): CA 57.351 57.351 58.794 -1.442 RESID 47 (R): CB 26.606 26.606 30.012 -3.406 RESID 47 (R): H 8.383 8.383 7.498 0.885 RESID 48 (Q): N 120.813 120.813 118.225 2.588 RESID 48 (Q): HA 3.650 3.650 4.109 -0.459 RESID 48 (Q): C 175.354 175.354 177.563 -2.209 RESID 48 (Q): CA 56.742 56.742 58.378 -1.636 RESID 48 (Q): CB 25.406 25.406 28.138 -2.732 RESID 48 (Q): H 8.176 8.176 7.679 0.497 RESID 49 (A): N 122.476 122.476 121.362 1.114 RESID 49 (A): HA 4.224 4.224 4.004 0.220 RESID 49 (A): C 177.581 177.581 179.150 -1.569 RESID 49 (A): CA 52.410 52.410 54.767 -2.357 RESID 49 (A): CB 15.305 15.305 18.028 -2.723 RESID 49 (A): H 8.079 8.079 7.483 0.596 RESID 50 (A): N 121.104 121.104 120.147 0.957 RESID 50 (A): HA 3.686 3.686 3.985 -0.299 RESID 50 (A): C 175.478 175.478 178.729 -3.251 RESID 50 (A): CA 53.344 53.344 55.181 -1.837 RESID 50 (A): CB 14.032 14.032 17.977 -3.946 RESID 50 (A): H 8.494 8.494 7.656 0.838 RESID 51 (C): N 117.063 117.063 118.003 -0.940 RESID 51 (C): HA 4.091 4.091 4.159 -0.068 RESID 51 (C): C 173.692 173.692 176.258 -2.566 RESID 51 (C): CA 57.660 57.660 61.912 -4.252 RESID 51 (C): CB 34.278 34.278 26.183 8.095 RESID 51 (C): H 7.466 7.466 8.053 -0.587 RESID 52 (N): N 120.867 120.867 117.995 2.872 RESID 52 (N): HA 4.403 4.403 4.630 -0.227 RESID 52 (N): C 176.290 176.290 177.241 -0.951 RESID 52 (N): CA 54.177 54.177 55.924 -1.747 RESID 52 (N): CB 36.302 36.302 37.714 -1.412 RESID 52 (N): H 8.164 8.164 7.779 0.385 RESID 53 (C): N 119.542 119.542 119.106 0.436 RESID 53 (C): HA 4.543 4.543 4.229 0.314 RESID 53 (C): C 175.294 175.294 176.858 -1.564 RESID 53 (C): CA 53.637 53.637 62.363 -8.726 RESID 53 (C): CB 34.302 34.302 26.246 8.056 RESID 53 (C): H 8.974 8.974 7.960 1.014 RESID 54 (L): N 124.510 124.510 118.576 5.934 RESID 54 (L): HA 3.964 3.964 4.020 -0.056 RESID 54 (L): C 175.082 175.082 179.101 -4.019 RESID 54 (L): CA 55.725 55.725 57.309 -1.585 RESID 54 (L): CB 39.035 39.035 41.493 -2.458 RESID 54 (L): H 8.794 8.794 8.011 0.783 RESID 55 (K): N 120.615 120.615 118.493 2.122 RESID 55 (K): HA 3.929 3.929 3.986 -0.057 RESID 55 (K): C 176.860 176.860 178.303 -1.443 RESID 55 (K): CA 57.089 57.089 59.264 -2.175 RESID 55 (K): CB 30.420 30.420 32.348 -1.928 RESID 55 (K): H 8.119 8.119 7.490 0.629 RESID 56 (S): N 113.653 113.653 115.082 -1.429 RESID 56 (S): HA 4.202 4.202 4.292 -0.090 RESID 56 (S): C 175.009 175.009 176.801 -1.792 RESID 56 (S): CA 58.397 58.397 61.017 -2.620 RESID 56 (S): CB 60.063 60.063 63.156 -3.093 RESID 56 (S): H 7.746 7.746 7.590 0.156 RESID 57 (A): N 125.184 125.184 123.048 2.136 RESID 57 (A): HA 4.073 4.073 4.146 -0.073 RESID 57 (A): C 177.735 177.735 179.308 -1.573 RESID 57 (A): CA 52.222 52.222 54.330 -2.108 RESID 57 (A): CB 14.710 14.710 18.252 -3.542 RESID 57 (A): H 8.370 8.370 7.761 0.609 RESID 58 (A): N 119.288 119.288 121.504 -2.216 RESID 58 (A): HA 3.873 3.873 4.080 -0.207 RESID 58 (A): C 176.201 176.201 179.111 -2.910 RESID 58 (A): CA 52.154 52.154 54.280 -2.126 RESID 58 (A): CB 13.944 13.944 18.476 -4.532 RESID 58 (A): H 8.355 8.355 7.610 0.745 RESID 59 (G): N 101.896 101.896 104.968 -3.072 RESID 59 (G): C 171.619 171.619 174.635 -3.016 RESID 59 (G): CA 43.245 43.245 45.601 -2.356 RESID 59 (G): H 7.613 7.613 7.898 -0.285 RESID 60 (S): N 114.297 114.297 114.725 -0.428 RESID 60 (S): HA 4.548 4.548 4.578 -0.030 RESID 60 (S): C 171.232 171.232 174.159 -2.927 RESID 60 (S): CA 55.817 55.817 57.462 -1.645 RESID 60 (S): CB 61.793 61.793 64.158 -2.365 RESID 60 (S): H 7.570 7.570 7.697 -0.127 RESID 61 (I): N 125.096 125.096 125.861 -0.765 RESID 61 (I): HA 4.272 4.272 4.519 -0.247 RESID 61 (I): C 170.966 170.966 174.440 -3.474 RESID 61 (I): CA 56.364 56.364 58.147 -1.783 RESID 61 (I): CB 36.307 36.307 39.111 -2.804 RESID 61 (I): H 7.222 7.222 7.440 -0.218 RESID 62 (P): HA 4.317 4.317 4.373 -0.056 RESID 62 (P): C 173.935 173.935 176.298 -2.363 RESID 62 (P): CA 60.634 60.634 63.181 -2.547 RESID 62 (P): CB 29.399 29.399 31.689 -2.290 RESID 63 (K): N 115.837 115.837 117.239 -1.402 RESID 63 (K): HA 3.916 3.916 3.805 0.111 RESID 63 (K): C 172.800 172.800 176.164 -3.364 RESID 63 (K): CA 53.303 53.303 56.726 -3.423 RESID 63 (K): CB 26.973 26.973 30.440 -3.467 RESID 63 (K): H 8.584 8.584 8.481 0.103 RESID 64 (L): N 118.672 118.672 120.401 -1.729 RESID 64 (L): HA 3.625 3.625 4.022 -0.397 RESID 64 (L): C 173.690 173.690 176.024 -2.334 RESID 64 (L): CA 53.929 53.929 56.011 -2.082 RESID 64 (L): CB 39.878 39.878 42.221 -2.343 RESID 64 (L): H 7.116 7.116 7.555 -0.439 RESID 65 (N): N 125.562 125.562 125.336 0.226 RESID 65 (N): HA 4.879 4.879 4.994 -0.115 RESID 65 (N): C 174.338 174.338 175.654 -1.316 RESID 65 (N): CA 48.862 48.862 51.566 -2.704 RESID 65 (N): CB 34.238 34.238 39.363 -5.125 RESID 65 (N): H 9.348 9.348 8.567 0.781 RESID 66 (T): N 118.448 118.448 118.170 0.278 RESID 66 (T): HA 3.840 3.840 3.937 -0.097 RESID 66 (T): C 174.820 174.820 175.927 -1.107 RESID 66 (T): CA 62.576 62.576 65.697 -3.121 RESID 66 (T): CB 65.348 65.348 68.883 -3.535 RESID 66 (T): H 8.735 8.735 8.546 0.189 RESID 67 (N): N 121.545 121.545 118.661 2.884 RESID 67 (N): HA 4.460 4.460 4.451 0.009 RESID 67 (N): C 174.825 174.825 177.958 -3.133 RESID 67 (N): CA 53.781 53.781 55.884 -2.103 RESID 67 (N): CB 35.495 35.495 38.564 -3.069 RESID 67 (N): H 8.229 8.229 8.249 -0.020 RESID 68 (N): N 122.399 122.399 118.590 3.809 RESID 68 (N): HA 4.463 4.463 4.429 0.034 RESID 68 (N): C 175.357 175.357 176.285 -0.928 RESID 68 (N): CA 52.009 52.009 55.642 -3.633 RESID 68 (N): CB 32.853 32.853 37.924 -5.071 RESID 68 (N): H 7.153 7.153 7.833 -0.680 RESID 69 (A): N 123.588 123.588 120.281 3.307 RESID 69 (A): HA 3.930 3.930 4.028 -0.098 RESID 69 (A): C 175.919 175.919 178.241 -2.322 RESID 69 (A): CA 53.087 53.087 54.140 -1.053 RESID 69 (A): CB 14.867 14.867 18.451 -3.584 RESID 69 (A): H 7.942 7.942 7.357 0.585 RESID 70 (A): N 117.736 117.736 120.170 -2.434 RESID 70 (A): HA 4.250 4.250 4.148 0.102 RESID 70 (A): C 176.704 176.704 178.773 -2.069 RESID 70 (A): CA 51.706 51.706 54.410 -2.704 RESID 70 (A): CB 15.507 15.507 19.149 -3.642 RESID 70 (A): H 7.574 7.574 7.404 0.170 RESID 71 (A): N 117.858 117.858 120.661 -2.803 RESID 71 (A): HA 4.321 4.321 4.416 -0.095 RESID 71 (A): C 175.190 175.190 179.190 -4.000 RESID 71 (A): CA 50.142 50.142 53.690 -3.548 RESID 71 (A): CB 16.908 16.908 18.399 -1.491 RESID 71 (A): H 7.676 7.676 7.421 0.255 RESID 72 (L): N 117.566 117.566 122.152 -4.586 RESID 72 (L): HA 4.097 4.097 4.156 -0.059 RESID 72 (L): C 170.406 170.406 175.407 -5.001 RESID 72 (L): CA 57.688 57.688 59.597 -1.909 RESID 72 (L): CB 36.632 36.632 39.736 -3.104 RESID 72 (L): H 7.494 7.494 7.886 -0.392 RESID 73 (P): HA 3.793 3.793 4.303 -0.510 RESID 73 (P): C 176.416 176.416 179.183 -2.767 RESID 73 (P): CA 64.431 64.431 65.608 -1.177 RESID 73 (P): CB 27.928 27.928 30.812 -2.884 RESID 74 (G): N 106.170 106.170 108.186 -2.016 RESID 74 (G): C 176.081 176.081 176.971 -0.890 RESID 74 (G): CA 44.577 44.577 47.320 -2.743 RESID 74 (G): H 8.374 8.374 7.818 0.556 RESID 75 (K): N 121.379 121.379 121.588 -0.209 RESID 75 (K): HA 4.162 4.162 4.102 0.060 RESID 75 (K): C 175.735 175.735 178.501 -2.766 RESID 75 (K): CA 56.053 56.053 58.560 -2.507 RESID 75 (K): CB 30.087 30.087 32.274 -2.187 RESID 75 (K): H 8.417 8.417 8.005 0.412 RESID 76 (C): N 115.021 115.021 116.108 -1.087 RESID 76 (C): HA 4.895 4.895 4.364 0.531 RESID 76 (C): C 172.300 172.300 175.439 -3.139 RESID 76 (C): CA 49.730 49.730 59.724 -9.994 RESID 76 (C): CB 32.817 32.817 26.827 5.990 RESID 76 (C): H 7.756 7.756 7.617 0.139 RESID 77 (G): N 109.352 109.352 107.674 1.678 RESID 77 (G): C 171.753 171.753 174.211 -2.458 RESID 77 (G): CA 43.794 43.794 45.439 -1.645 RESID 77 (G): H 7.894 7.894 8.239 -0.345 RESID 78 (V): N 115.528 115.528 116.899 -1.371 RESID 78 (V): HA 4.491 4.491 4.409 0.082 RESID 78 (V): C 171.256 171.256 174.304 -3.048 RESID 78 (V): CA 56.800 56.800 61.432 -4.632 RESID 78 (V): CB 31.741 31.741 33.138 -1.397 RESID 78 (V): H 8.137 8.137 7.402 0.735 RESID 79 (S): N 116.418 116.418 119.307 -2.889 RESID 79 (S): HA 4.583 4.583 4.650 -0.067 RESID 79 (S): C 170.681 170.681 173.910 -3.229 RESID 79 (S): CA 54.258 54.258 56.951 -2.693 RESID 79 (S): CB 61.468 61.468 64.131 -2.663 RESID 79 (S): H 8.124 8.124 8.204 -0.080 RESID 80 (I): N 120.257 120.257 123.481 -3.224 RESID 80 (I): HA 4.639 4.639 4.580 0.059 RESID 80 (I): C 172.830 172.830 174.656 -1.826 RESID 80 (I): CA 55.333 55.333 57.393 -2.060 RESID 80 (I): CB 38.093 38.093 37.180 0.913 RESID 80 (I): H 8.089 8.089 8.320 -0.231 RESID 81 (P): HA 4.547 4.547 4.448 0.099 RESID 81 (P): C 171.325 171.325 175.960 -4.635 RESID 81 (P): CA 60.903 60.903 64.221 -3.318 RESID 81 (P): CB 27.693 27.693 32.362 -4.669 RESID 82 (Y): N 115.259 115.259 116.845 -1.586 RESID 82 (Y): HA 4.732 4.732 4.806 -0.074 RESID 82 (Y): C 170.187 170.187 173.933 -3.746 RESID 82 (Y): CA 51.930 51.930 54.505 -2.575 RESID 82 (Y): CB 37.275 37.275 39.970 -2.695 RESID 82 (Y): H 6.642 6.642 7.302 -0.660 RESID 83 (K): N 116.992 116.992 120.730 -3.738 RESID 83 (K): HA 4.464 4.464 4.368 0.096 RESID 83 (K): C 174.342 174.342 175.375 -1.033 RESID 83 (K): CA 51.653 51.653 55.336 -3.683 RESID 83 (K): CB 31.513 31.513 34.120 -2.607 RESID 83 (K): H 8.301 8.301 8.430 -0.129 RESID 84 (I): N 126.906 126.906 127.025 -0.119 RESID 84 (I): HA 3.913 3.913 4.240 -0.327 RESID 84 (I): C 170.945 170.945 175.047 -4.102 RESID 84 (I): CA 59.761 59.761 61.531 -1.770 RESID 84 (I): CB 33.534 33.534 36.562 -3.027 RESID 84 (I): H 9.304 9.304 8.524 0.780 RESID 85 (S): N 120.246 120.246 121.596 -1.350 RESID 85 (S): HA 4.563 4.563 4.820 -0.257 RESID 85 (S): C 171.695 171.695 175.139 -3.444 RESID 85 (S): CA 53.394 53.394 56.841 -3.447 RESID 85 (S): CB 61.638 61.638 65.154 -3.516 RESID 85 (S): H 7.256 7.256 7.892 -0.636 RESID 86 (T): N 115.458 115.458 115.430 0.028 RESID 86 (T): HA 4.147 4.147 4.261 -0.114 RESID 86 (T): C 172.663 172.663 175.543 -2.880 RESID 86 (T): CA 61.527 61.527 64.360 -2.833 RESID 86 (T): CB 65.858 65.858 68.827 -2.969 RESID 86 (T): H 8.819 8.819 8.630 0.189 RESID 87 (S): N 114.029 114.029 116.186 -2.157 RESID 87 (S): HA 4.524 4.524 4.517 0.007 RESID 87 (S): C 172.010 172.010 175.124 -3.114 RESID 87 (S): CA 55.408 55.408 58.959 -3.551 RESID 87 (S): CB 61.144 61.144 64.232 -3.088 RESID 87 (S): H 8.239 8.239 7.917 0.322 RESID 88 (T): N 120.831 120.831 120.040 0.791 RESID 88 (T): HA 3.808 3.808 4.258 -0.450 RESID 88 (T): C 181.273 181.273 173.869 7.404 RESID 88 (T): CA 61.409 61.409 63.288 -1.879 RESID 88 (T): CB 67.556 67.556 69.562 -2.006 RESID 88 (T): H 7.142 7.142 7.278 -0.136 RESID 89 (N): N 124.818 124.818 124.857 -0.039 RESID 89 (N): HA 4.819 4.819 4.757 0.062 RESID 89 (N): C 173.325 173.325 175.880 -2.555 RESID 89 (N): CA 48.483 48.483 52.105 -3.622 RESID 89 (N): CB 34.958 34.958 37.606 -2.648 RESID 89 (N): H 8.754 8.754 8.662 0.092 RESID 90 (C): N 123.361 123.361 123.231 0.130 RESID 90 (C): HA 4.174 4.174 3.836 0.338 RESID 90 (C): C 172.573 172.573 176.117 -3.544 RESID 90 (C): CA 54.158 54.158 61.048 -6.890 RESID 90 (C): CB 36.687 36.687 26.306 10.381 RESID 90 (C): H 8.790 8.790 8.356 0.434 RESID 91 (N): N 115.199 115.199 116.380 -1.181 RESID 91 (N): HA 4.578 4.578 4.483 0.095 RESID 91 (N): C 173.584 173.584 176.257 -2.673 RESID 91 (N): CA 52.264 52.264 55.061 -2.797 RESID 91 (N): CB 35.690 35.690 38.582 -2.892 RESID 91 (N): H 8.320 8.320 8.016 0.304 RESID 92 (T): N 107.497 107.497 110.894 -3.397 RESID 92 (T): HA 4.388 4.388 4.333 0.055 RESID 92 (T): C 171.702 171.702 174.920 -3.218 RESID 92 (T): CA 58.280 58.280 61.438 -3.158 RESID 92 (T): CB 66.107 66.107 68.745 -2.638 RESID 92 (T): H 7.338 7.338 7.736 -0.398 RESID 93 (V): N 123.151 123.151 121.503 1.648 RESID 93 (V): HA 3.667 3.667 4.013 -0.346 RESID 93 (V): C 172.207 172.207 176.057 -3.850 RESID 93 (V): CA 59.846 59.846 61.587 -1.741 RESID 93 (V): CB 29.999 29.999 32.620 -2.621 RESID 93 (V): H 6.806 6.806 7.228 -0.422 RESID 94 (R): N 127.129 127.129 124.695 2.434 RESID 94 (R): HA 4.339 4.339 3.988 0.351 RESID 94 (R): C 171.859 171.859 176.377 -4.518 RESID 94 (R): CA 52.395 52.395 55.586 -3.191 RESID 94 (R): CB 26.973 26.973 30.479 -3.506 RESID 94 (R): H 8.201 8.201 8.286 -0.085 N HA C CA CB H RESID 3 (S): 0.821 0.101 -2.601 -3.154 -2.789 0.189 RESID 4 (C): -5.373 0.291 -1.930 -8.217 3.691 0.107 RESID 5 (G): 3.803 ----- -1.452 -2.816 ----- 0.641 RESID 6 (T): 2.300 -0.439 -3.612 -1.138 -3.990 -0.235 RESID 7 (V): -2.137 -0.177 -3.766 -2.429 -3.090 -0.059 RESID 8 (S): -0.137 -0.291 -1.388 -1.626 -3.592 0.659 RESID 9 (A): 0.681 0.083 -0.803 -2.594 -2.909 0.172 RESID 10 (D): 2.646 -0.009 -4.459 -2.535 -5.152 0.289 RESID 11 (L): -5.175 -0.048 -2.347 -4.973 -1.650 0.548 RESID 12 (A): 1.142 0.166 -2.454 -2.545 -3.158 -0.572 RESID 13 (P): ----- 0.198 -1.822 -2.515 -2.444 ----- RESID 14 (C): -2.612 0.087 -4.388 -8.726 11.959 1.334 RESID 15 (V): 0.521 -0.194 -3.892 -0.607 -2.879 -0.463 RESID 16 (T): -3.086 0.052 -1.209 -2.728 -3.563 0.297 RESID 17 (Y): 3.809 -0.127 -3.158 -1.994 -3.033 0.594 RESID 18 (L): 0.741 -0.153 -4.973 -2.756 -3.519 0.853 RESID 19 (Q): 0.474 -0.017 -2.712 -2.691 -1.608 -0.149 RESID 20 (A): 2.262 -0.099 -4.475 -1.405 -2.949 0.190 RESID 21 (P): ----- -0.010 -2.871 -2.398 -2.708 ----- RESID 22 (N): -0.601 0.201 -3.334 -4.264 -2.779 -0.234 RESID 23 (N): -2.081 -0.057 -2.530 -2.488 -4.195 0.013 RESID 24 (A): 0.335 -0.147 -2.582 -2.676 -1.939 -0.122 RESID 25 (S): -0.524 0.293 8.734 -2.445 -3.331 0.386 RESID 26 (P): ----- -0.266 ----- -4.183 -3.526 ----- RESID 27 (P): ----- 0.176 ----- -2.371 -2.602 ----- RESID 28 (P): ----- 0.163 ----- -2.034 -3.566 ----- RESID 29 (P): ----- 0.074 -1.243 -2.296 -2.884 ----- RESID 30 (C): -3.269 0.172 -4.417 -5.831 8.674 0.021 RESID 31 (C): -4.192 0.522 -2.800 -10.889 4.423 -0.957 RESID 32 (A): 0.228 0.099 -1.696 -2.705 -2.748 0.657 RESID 33 (G): 2.086 ----- -3.343 -2.508 ----- -0.135 RESID 34 (V): -0.264 -0.169 -3.663 -2.183 -2.620 0.589 RESID 35 (K): -1.451 -0.226 -2.463 -1.569 -2.361 0.458 RESID 36 (K): -0.382 -0.111 -2.239 -2.106 -2.219 0.194 RESID 37 (L): 2.374 0.085 -2.953 -1.914 -2.847 0.280 RESID 38 (L): -1.951 0.027 -1.232 -3.105 -3.186 0.396 RESID 39 (A): 0.941 -0.205 -2.305 -1.506 -3.340 0.290 RESID 40 (A): -3.990 0.084 -3.707 -3.850 -3.069 -0.241 RESID 41 (A): 4.403 0.358 -3.705 -4.168 -4.733 -0.262 RESID 42 (T): 2.969 -0.002 -2.561 -2.701 -1.975 0.276 RESID 43 (T): -0.111 0.114 -2.829 -2.877 -2.324 0.264 RESID 44 (T): 4.394 -0.398 ----- -0.647 -3.195 0.911 RESID 45 (P): ----- -0.097 -0.724 -1.962 -3.156 ----- RESID 46 (D): -1.909 0.194 -2.655 -2.355 -2.485 -0.996 RESID 47 (R): 4.164 -0.328 -2.122 -1.442 -3.406 0.885 RESID 48 (Q): 2.588 -0.459 -2.209 -1.636 -2.732 0.497 RESID 49 (A): 1.114 0.220 -1.569 -2.357 -2.723 0.596 RESID 50 (A): 0.957 -0.299 -3.251 -1.837 -3.946 0.838 RESID 51 (C): -0.940 -0.068 -2.566 -4.252 8.095 -0.587 RESID 52 (N): 2.872 -0.227 -0.951 -1.747 -1.412 0.385 RESID 53 (C): 0.436 0.314 -1.564 -8.726 8.056 1.014 RESID 54 (L): 5.934 -0.056 -4.019 -1.585 -2.458 0.783 RESID 55 (K): 2.122 -0.057 -1.443 -2.175 -1.928 0.629 RESID 56 (S): -1.429 -0.090 -1.792 -2.620 -3.093 0.156 RESID 57 (A): 2.136 -0.073 -1.573 -2.108 -3.542 0.609 RESID 58 (A): -2.216 -0.207 -2.910 -2.126 -4.532 0.745 RESID 59 (G): -3.072 ----- -3.016 -2.356 ----- -0.285 RESID 60 (S): -0.428 -0.030 -2.927 -1.645 -2.365 -0.127 RESID 61 (I): -0.765 -0.247 -3.474 -1.783 -2.804 -0.218 RESID 62 (P): ----- -0.056 -2.363 -2.547 -2.290 ----- RESID 63 (K): -1.402 0.111 -3.364 -3.423 -3.467 0.103 RESID 64 (L): -1.729 -0.397 -2.334 -2.082 -2.343 -0.439 RESID 65 (N): 0.226 -0.115 -1.316 -2.704 -5.125 0.781 RESID 66 (T): 0.278 -0.097 -1.107 -3.121 -3.535 0.189 RESID 67 (N): 2.884 0.009 -3.133 -2.103 -3.069 -0.020 RESID 68 (N): 3.809 0.034 -0.928 -3.633 -5.071 -0.680 RESID 69 (A): 3.307 -0.098 -2.322 -1.053 -3.584 0.585 RESID 70 (A): -2.434 0.102 -2.069 -2.704 -3.642 0.170 RESID 71 (A): -2.803 -0.095 -4.000 -3.548 -1.491 0.255 RESID 72 (L): -4.586 -0.059 -5.001 -1.909 -3.104 -0.392 RESID 73 (P): ----- -0.510 -2.767 -1.177 -2.884 ----- RESID 74 (G): -2.016 ----- -0.890 -2.743 ----- 0.556 RESID 75 (K): -0.209 0.060 -2.766 -2.507 -2.187 0.412 RESID 76 (C): -1.087 0.531 -3.139 -9.994 5.990 0.139 RESID 77 (G): 1.678 ----- -2.458 -1.645 ----- -0.345 RESID 78 (V): -1.371 0.082 -3.048 -4.632 -1.397 0.735 RESID 79 (S): -2.889 -0.067 -3.229 -2.693 -2.663 -0.080 RESID 80 (I): -3.224 0.059 -1.826 -2.060 0.913 -0.231 RESID 81 (P): ----- 0.099 -4.635 -3.318 -4.669 ----- RESID 82 (Y): -1.586 -0.074 -3.746 -2.575 -2.695 -0.660 RESID 83 (K): -3.738 0.096 -1.033 -3.683 -2.607 -0.129 RESID 84 (I): -0.119 -0.327 -4.102 -1.770 -3.027 0.780 RESID 85 (S): -1.350 -0.257 -3.444 -3.447 -3.516 -0.636 RESID 86 (T): 0.028 -0.114 -2.880 -2.833 -2.969 0.189 RESID 87 (S): -2.157 0.007 -3.114 -3.551 -3.088 0.322 RESID 88 (T): 0.791 -0.450 7.404 -1.879 -2.006 -0.136 RESID 89 (N): -0.039 0.062 -2.555 -3.622 -2.648 0.092 RESID 90 (C): 0.130 0.338 -3.544 -6.890 10.381 0.434 RESID 91 (N): -1.181 0.095 -2.673 -2.797 -2.892 0.304 RESID 92 (T): -3.397 0.055 -3.218 -3.158 -2.638 -0.398 RESID 93 (V): 1.648 -0.346 -3.850 -1.741 -2.621 -0.422 RESID 94 (R): 2.434 0.351 -4.518 -3.191 -3.506 -0.085 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 83 Average Difference: 0.105 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 98 Average Difference: -0.001 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 3.141 ppm Count: 89 Average Difference: 2.493 +/- 1.922 ppm DATA CS_STAT_INFO CA RMS: 3.476 ppm Count: 93 Average Difference: 2.958 +/- 1.836 ppm DATA CS_STAT_INFO CB RMS: 3.815 ppm Count: 88 Average Difference: 1.971 +/- 3.285 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 83 Average Difference: -0.161 +/- 0.475 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 121.847 1.591 RESID 2 (L): HA 4.344 4.344 4.611 -0.267 RESID 2 (L): C 172.388 172.388 175.984 -3.596 RESID 2 (L): CA 52.560 52.560 54.993 -2.433 RESID 2 (L): CB 40.603 40.603 42.091 -1.488 RESID 2 (L): H 8.368 8.368 7.991 0.377 RESID 3 (S): N 119.868 119.868 119.582 0.286 RESID 3 (S): HA 4.748 4.748 4.644 0.104 RESID 3 (S): C 173.163 173.163 175.849 -2.686 RESID 3 (S): CA 53.523 53.523 57.151 -3.627 RESID 3 (S): CB 62.412 62.412 65.139 -2.727 RESID 3 (S): H 8.550 8.550 8.274 0.276 RESID 4 (C): N 120.408 120.408 126.741 -6.333 RESID 4 (C): HA 4.586 4.586 4.323 0.263 RESID 4 (C): C 175.067 175.067 177.157 -2.090 RESID 4 (C): CA 52.166 52.166 60.621 -8.456 RESID 4 (C): CB 30.372 30.372 26.509 3.863 RESID 4 (C): H 9.222 9.222 8.975 0.247 RESID 5 (G): N 110.663 110.663 107.528 3.135 RESID 5 (G): C 174.023 174.023 175.118 -1.095 RESID 5 (G): CA 44.577 44.577 47.495 -2.918 RESID 5 (G): H 8.721 8.721 8.259 0.462 RESID 6 (T): N 118.884 118.884 116.369 2.515 RESID 6 (T): HA 4.031 4.031 4.444 -0.413 RESID 6 (T): C 172.782 172.782 176.686 -3.904 RESID 6 (T): CA 62.801 62.801 63.846 -1.045 RESID 6 (T): CB 65.896 65.896 69.562 -3.666 RESID 6 (T): H 7.676 7.676 7.838 -0.162 RESID 7 (V): N 120.789 120.789 123.508 -2.719 RESID 7 (V): HA 3.607 3.607 3.703 -0.096 RESID 7 (V): C 174.356 174.356 177.350 -2.994 RESID 7 (V): CA 63.774 63.774 65.733 -1.959 RESID 7 (V): CB 28.610 28.610 31.304 -2.694 RESID 7 (V): H 7.280 7.280 7.504 -0.224 RESID 8 (S): N 114.047 114.047 114.707 -0.660 RESID 8 (S): HA 3.858 3.858 4.058 -0.200 RESID 8 (S): C 173.948 173.948 175.539 -1.591 RESID 8 (S): CA 59.791 59.791 60.759 -0.968 RESID 8 (S): CB 59.242 59.242 62.628 -3.386 RESID 8 (S): H 8.501 8.501 8.074 0.427 RESID 9 (A): N 123.669 123.669 122.555 1.114 RESID 9 (A): HA 4.165 4.165 4.117 0.048 RESID 9 (A): C 177.740 177.740 178.852 -1.112 RESID 9 (A): CA 52.218 52.218 54.400 -2.182 RESID 9 (A): CB 15.348 15.348 18.391 -3.043 RESID 9 (A): H 7.685 7.685 7.340 0.345 RESID 10 (D): N 118.653 118.653 117.241 1.412 RESID 10 (D): HA 4.414 4.414 4.564 -0.150 RESID 10 (D): C 173.327 173.327 177.676 -4.349 RESID 10 (D): CA 53.357 53.357 56.021 -2.664 RESID 10 (D): CB 35.579 35.579 41.404 -5.825 RESID 10 (D): H 8.161 8.161 7.854 0.307 RESID 11 (L): N 115.104 115.104 119.456 -4.352 RESID 11 (L): HA 4.183 4.183 4.315 -0.132 RESID 11 (L): C 175.206 175.206 179.064 -3.858 RESID 11 (L): CA 51.360 51.360 56.255 -4.895 RESID 11 (L): CB 40.185 40.185 42.159 -1.974 RESID 11 (L): H 7.731 7.731 7.542 0.189 RESID 12 (A): N 124.133 124.133 123.552 0.581 RESID 12 (A): HA 4.309 4.309 4.117 0.192 RESID 12 (A): C 174.540 174.540 176.982 -2.442 RESID 12 (A): CA 54.075 54.075 56.820 -2.745 RESID 12 (A): CB 13.256 13.256 16.077 -2.821 RESID 12 (A): H 7.481 7.481 8.094 -0.613 RESID 13 (P): HA 4.674 4.674 4.456 0.218 RESID 13 (P): C 174.824 174.824 176.320 -1.496 RESID 13 (P): CA 61.982 61.982 64.092 -2.110 RESID 13 (P): CB 28.804 28.804 31.391 -2.587 RESID 14 (C): N 114.225 114.225 117.821 -3.596 RESID 14 (C): HA 4.722 4.722 4.792 -0.070 RESID 14 (C): C 172.376 172.376 176.426 -4.050 RESID 14 (C): CA 51.481 51.481 58.929 -7.448 RESID 14 (C): CB 39.508 39.508 27.322 12.186 RESID 14 (C): H 8.938 8.938 7.659 1.279 RESID 15 (V): N 122.488 122.488 122.804 -0.316 RESID 15 (V): HA 3.350 3.350 3.678 -0.328 RESID 15 (V): C 173.644 173.644 177.487 -3.843 RESID 15 (V): CA 66.608 66.608 67.006 -0.398 RESID 15 (V): CB 28.692 28.692 31.606 -2.914 RESID 15 (V): H 7.767 7.767 7.788 -0.021 RESID 16 (T): N 112.169 112.169 114.523 -2.354 RESID 16 (T): HA 4.012 4.012 3.960 0.052 RESID 16 (T): C 175.021 175.021 176.085 -1.064 RESID 16 (T): CA 63.879 63.879 66.114 -2.235 RESID 16 (T): CB 65.364 65.364 68.946 -3.582 RESID 16 (T): H 8.258 8.258 8.368 -0.110 RESID 17 (Y): N 124.563 124.563 120.992 3.571 RESID 17 (Y): HA 4.265 4.265 4.288 -0.023 RESID 17 (Y): C 174.326 174.326 177.598 -3.272 RESID 17 (Y): CA 58.001 58.001 59.867 -1.867 RESID 17 (Y): CB 35.252 35.252 38.021 -2.769 RESID 17 (Y): H 8.280 8.280 8.149 0.131 RESID 18 (L): N 119.213 119.213 118.740 0.473 RESID 18 (L): HA 3.630 3.630 3.700 -0.070 RESID 18 (L): C 172.858 172.858 178.077 -5.219 RESID 18 (L): CA 54.171 54.171 57.220 -3.049 RESID 18 (L): CB 38.310 38.310 41.653 -3.343 RESID 18 (L): H 8.394 8.394 7.670 0.724 RESID 19 (Q): N 114.782 114.782 112.855 1.927 RESID 19 (Q): HA 4.582 4.582 4.277 0.305 RESID 19 (Q): C 172.754 172.754 176.265 -3.511 RESID 19 (Q): CA 52.320 52.320 55.090 -2.771 RESID 19 (Q): CB 27.954 27.954 28.731 -0.777 RESID 19 (Q): H 7.319 7.319 7.446 -0.127 RESID 20 (A): N 126.473 126.473 123.809 2.664 RESID 20 (A): HA 4.494 4.494 4.583 -0.089 RESID 20 (A): C 171.072 171.072 175.367 -4.295 RESID 20 (A): CA 48.862 48.862 50.044 -1.182 RESID 20 (A): CB 15.610 15.610 18.740 -3.130 RESID 20 (A): H 7.292 7.292 7.440 -0.148 RESID 21 (P): HA 4.440 4.440 4.473 -0.033 RESID 21 (P): C 174.052 174.052 176.951 -2.899 RESID 21 (P): CA 59.522 59.522 61.928 -2.406 RESID 21 (P): CB 29.853 29.853 32.547 -2.694 RESID 22 (N): N 117.448 117.448 118.380 -0.932 RESID 22 (N): HA 4.754 4.754 4.638 0.116 RESID 22 (N): C 173.299 173.299 176.837 -3.538 RESID 22 (N): CA 51.478 51.478 55.541 -4.062 RESID 22 (N): CB 35.291 35.291 38.184 -2.893 RESID 22 (N): H 8.466 8.466 8.743 -0.277 RESID 23 (N): N 113.171 113.171 115.620 -2.449 RESID 23 (N): HA 4.555 4.555 4.589 -0.034 RESID 23 (N): C 172.210 172.210 175.069 -2.859 RESID 23 (N): CA 50.626 50.626 54.132 -3.506 RESID 23 (N): CB 34.278 34.278 38.458 -4.180 RESID 23 (N): H 8.187 8.187 8.282 -0.095 RESID 24 (A): N 122.578 122.578 121.645 0.933 RESID 24 (A): HA 4.394 4.394 4.527 -0.133 RESID 24 (A): C 173.708 173.708 176.493 -2.785 RESID 24 (A): CA 49.696 49.696 51.939 -2.243 RESID 24 (A): CB 18.288 18.288 20.127 -1.839 RESID 24 (A): H 7.381 7.381 7.517 -0.136 RESID 25 (S): N 115.237 115.237 114.280 0.957 RESID 25 (S): HA 4.922 4.922 4.468 0.454 RESID 25 (S): C 181.107 181.107 172.005 9.102 RESID 25 (S): CA 53.033 53.033 55.268 -2.235 RESID 25 (S): CB 61.549 61.549 64.610 -3.061 RESID 25 (S): H 8.649 8.649 8.188 0.461 RESID 26 (P): HA 4.014 4.014 4.305 -0.291 RESID 26 (P): CA 57.292 57.292 60.958 -3.666 RESID 26 (P): CB 27.450 27.450 30.978 -3.528 RESID 27 (P): HA 4.881 4.881 4.803 0.078 RESID 27 (P): CA 58.500 58.500 60.580 -2.080 RESID 27 (P): CB 28.489 28.489 31.513 -3.024 RESID 28 (P): HA 4.421 4.421 4.276 0.145 RESID 28 (P): CA 64.505 64.505 66.560 -2.055 RESID 28 (P): CB 26.217 26.217 29.772 -3.555 RESID 29 (P): HA 4.477 4.477 4.369 0.108 RESID 29 (P): C 177.330 177.330 178.637 -1.307 RESID 29 (P): CA 62.883 62.883 65.296 -2.413 RESID 29 (P): CB 28.301 28.301 31.200 -2.899 RESID 30 (C): N 114.694 114.694 117.500 -2.806 RESID 30 (C): HA 4.456 4.456 4.255 0.201 RESID 30 (C): C 172.260 172.260 176.533 -4.273 RESID 30 (C): CA 55.585 55.585 61.742 -6.157 RESID 30 (C): CB 34.602 34.602 26.153 8.449 RESID 30 (C): H 7.637 7.637 7.661 -0.024 RESID 31 (C): N 116.335 116.335 120.222 -3.887 RESID 31 (C): HA 4.607 4.607 4.095 0.512 RESID 31 (C): C 174.401 174.401 177.113 -2.712 RESID 31 (C): CA 51.858 51.858 62.502 -10.644 RESID 31 (C): CB 29.979 29.979 25.609 4.370 RESID 31 (C): H 7.083 7.083 7.960 -0.877 RESID 32 (A): N 121.738 121.738 122.212 -0.474 RESID 32 (A): HA 4.070 4.070 3.911 0.159 RESID 32 (A): C 177.730 177.730 179.267 -1.537 RESID 32 (A): CA 52.557 52.557 55.179 -2.622 RESID 32 (A): CB 15.204 15.204 17.987 -2.783 RESID 32 (A): H 8.481 8.481 7.878 0.603 RESID 33 (G): N 108.715 108.715 106.614 2.101 RESID 33 (G): C 172.825 172.825 176.121 -3.296 RESID 33 (G): CA 44.748 44.748 47.110 -2.362 RESID 33 (G): H 7.683 7.683 7.765 -0.082 RESID 34 (V): N 121.079 121.079 121.275 -0.196 RESID 34 (V): HA 3.489 3.489 3.553 -0.064 RESID 34 (V): C 174.764 174.764 177.699 -2.935 RESID 34 (V): CA 63.930 63.930 65.875 -1.945 RESID 34 (V): CB 29.037 29.037 31.712 -2.675 RESID 34 (V): H 8.085 8.085 7.526 0.559 RESID 35 (K): N 117.845 117.845 118.041 -0.196 RESID 35 (K): HA 3.814 3.814 4.066 -0.252 RESID 35 (K): C 176.677 176.677 179.596 -2.919 RESID 35 (K): CA 57.849 57.849 59.127 -1.278 RESID 35 (K): CB 29.635 29.635 31.946 -2.311 RESID 35 (K): H 8.089 8.089 7.553 0.536 RESID 36 (K): N 120.507 120.507 120.459 0.048 RESID 36 (K): HA 3.946 3.946 4.120 -0.174 RESID 36 (K): C 176.481 176.481 178.980 -2.499 RESID 36 (K): CA 56.889 56.889 58.449 -1.560 RESID 36 (K): CB 29.999 29.999 32.143 -2.144 RESID 36 (K): H 7.940 7.940 7.748 0.192 RESID 37 (L): N 121.929 121.929 120.416 1.513 RESID 37 (L): HA 4.012 4.012 4.071 -0.059 RESID 37 (L): C 175.490 175.490 178.071 -2.581 RESID 37 (L): CA 55.567 55.567 57.109 -1.542 RESID 37 (L): CB 38.621 38.621 41.443 -2.821 RESID 37 (L): H 7.882 7.882 7.765 0.117 RESID 38 (L): N 117.061 117.061 119.339 -2.278 RESID 38 (L): HA 4.050 4.050 3.953 0.097 RESID 38 (L): C 177.275 177.275 178.524 -1.249 RESID 38 (L): CA 54.535 54.535 57.691 -3.156 RESID 38 (L): CB 38.448 38.448 41.451 -3.003 RESID 38 (L): H 7.812 7.812 7.395 0.417 RESID 39 (A): N 119.986 119.986 119.278 0.708 RESID 39 (A): HA 4.105 4.105 4.261 -0.156 RESID 39 (A): C 175.721 175.721 177.814 -2.093 RESID 39 (A): CA 50.910 50.910 52.830 -1.919 RESID 39 (A): CB 15.545 15.545 19.088 -3.543 RESID 39 (A): H 7.914 7.914 7.536 0.378 RESID 40 (A): N 118.015 118.015 121.705 -3.690 RESID 40 (A): HA 4.266 4.266 4.119 0.147 RESID 40 (A): C 174.416 174.416 178.037 -3.621 RESID 40 (A): CA 49.886 49.886 53.228 -3.342 RESID 40 (A): CB 16.330 16.330 19.111 -2.781 RESID 40 (A): H 7.302 7.302 7.160 0.142 RESID 41 (A): N 122.389 122.389 120.063 2.326 RESID 41 (A): HA 4.605 4.605 4.267 0.338 RESID 41 (A): C 172.709 172.709 177.111 -4.402 RESID 41 (A): CA 47.917 47.917 52.275 -4.358 RESID 41 (A): CB 15.072 15.072 19.569 -4.497 RESID 41 (A): H 7.304 7.304 7.435 -0.131 RESID 42 (T): N 113.142 113.142 113.977 -0.835 RESID 42 (T): HA 4.422 4.422 4.324 0.098 RESID 42 (T): C 172.086 172.086 174.968 -2.882 RESID 42 (T): CA 59.772 59.772 63.214 -3.442 RESID 42 (T): CB 66.992 66.992 69.147 -2.155 RESID 42 (T): H 8.663 8.663 8.296 0.367 RESID 43 (T): N 111.501 111.501 110.674 0.827 RESID 43 (T): HA 4.704 4.704 4.609 0.095 RESID 43 (T): C 172.283 172.283 175.128 -2.845 RESID 43 (T): CA 56.869 56.869 59.984 -3.115 RESID 43 (T): CB 69.211 69.211 71.799 -2.588 RESID 43 (T): H 7.705 7.705 7.462 0.243 RESID 44 (T): N 119.157 119.157 115.222 3.935 RESID 44 (T): HA 3.861 3.861 4.245 -0.384 RESID 44 (T): CA 66.420 66.420 66.890 -0.470 RESID 44 (T): CB 63.702 63.702 67.493 -3.791 RESID 44 (T): H 9.305 9.305 8.390 0.915 RESID 45 (P): HA 4.345 4.345 4.716 -0.371 RESID 45 (P): C 177.238 177.238 178.263 -1.025 RESID 45 (P): CA 63.192 63.192 64.949 -1.757 RESID 45 (P): CB 28.232 28.232 31.525 -3.293 RESID 46 (D): N 117.412 117.412 120.228 -2.816 RESID 46 (D): HA 4.571 4.571 4.446 0.125 RESID 46 (D): C 175.358 175.358 177.507 -2.149 RESID 46 (D): CA 54.436 54.436 56.913 -2.477 RESID 46 (D): CB 37.884 37.884 40.455 -2.571 RESID 46 (D): H 7.238 7.238 8.279 -1.041 RESID 47 (R): N 122.342 122.342 118.196 4.146 RESID 47 (R): HA 3.754 3.754 4.023 -0.269 RESID 47 (R): C 176.688 176.688 178.552 -1.864 RESID 47 (R): CA 57.351 57.351 58.855 -1.504 RESID 47 (R): CB 26.606 26.606 29.744 -3.138 RESID 47 (R): H 8.383 8.383 7.561 0.822 RESID 48 (Q): N 120.813 120.813 119.172 1.641 RESID 48 (Q): HA 3.650 3.650 4.044 -0.394 RESID 48 (Q): C 175.354 175.354 177.534 -2.180 RESID 48 (Q): CA 56.742 56.742 58.183 -1.441 RESID 48 (Q): CB 25.406 25.406 27.789 -2.383 RESID 48 (Q): H 8.176 8.176 7.771 0.405 RESID 49 (A): N 122.476 122.476 121.636 0.840 RESID 49 (A): HA 4.224 4.224 3.971 0.253 RESID 49 (A): C 177.581 177.581 179.037 -1.456 RESID 49 (A): CA 52.410 52.410 54.714 -2.304 RESID 49 (A): CB 15.305 15.305 17.987 -2.682 RESID 49 (A): H 8.079 8.079 7.595 0.484 RESID 50 (A): N 121.104 121.104 120.233 0.871 RESID 50 (A): HA 3.686 3.686 3.984 -0.298 RESID 50 (A): C 175.478 175.478 178.747 -3.269 RESID 50 (A): CA 53.344 53.344 55.099 -1.755 RESID 50 (A): CB 14.032 14.032 17.936 -3.904 RESID 50 (A): H 8.494 8.494 7.603 0.891 RESID 51 (C): N 117.063 117.063 117.796 -0.733 RESID 51 (C): HA 4.091 4.091 4.096 -0.005 RESID 51 (C): C 173.692 173.692 176.656 -2.964 RESID 51 (C): CA 57.660 57.660 60.736 -3.076 RESID 51 (C): CB 34.278 34.278 25.179 9.099 RESID 51 (C): H 7.466 7.466 7.852 -0.386 RESID 52 (N): N 120.867 120.867 118.252 2.615 RESID 52 (N): HA 4.403 4.403 4.579 -0.176 RESID 52 (N): C 176.290 176.290 177.402 -1.112 RESID 52 (N): CA 54.177 54.177 56.018 -1.841 RESID 52 (N): CB 36.302 36.302 38.165 -1.863 RESID 52 (N): H 8.164 8.164 7.587 0.577 RESID 53 (C): N 119.542 119.542 118.871 0.671 RESID 53 (C): HA 4.543 4.543 4.218 0.325 RESID 53 (C): C 175.294 175.294 176.932 -1.638 RESID 53 (C): CA 53.637 53.637 62.462 -8.825 RESID 53 (C): CB 34.302 34.302 26.115 8.187 RESID 53 (C): H 8.974 8.974 7.845 1.129 RESID 54 (L): N 124.510 124.510 118.873 5.637 RESID 54 (L): HA 3.964 3.964 3.980 -0.016 RESID 54 (L): C 175.082 175.082 178.852 -3.770 RESID 54 (L): CA 55.725 55.725 58.398 -2.673 RESID 54 (L): CB 39.035 39.035 41.302 -2.267 RESID 54 (L): H 8.794 8.794 7.904 0.890 RESID 55 (K): N 120.615 120.615 119.083 1.532 RESID 55 (K): HA 3.929 3.929 4.047 -0.118 RESID 55 (K): C 176.860 176.860 178.707 -1.847 RESID 55 (K): CA 57.089 57.089 58.800 -1.711 RESID 55 (K): CB 30.420 30.420 31.752 -1.332 RESID 55 (K): H 8.119 8.119 7.495 0.624 RESID 56 (S): N 113.653 113.653 115.410 -1.757 RESID 56 (S): HA 4.202 4.202 4.150 0.052 RESID 56 (S): C 175.009 175.009 176.871 -1.862 RESID 56 (S): CA 58.397 58.397 61.251 -2.854 RESID 56 (S): CB 60.063 60.063 62.875 -2.812 RESID 56 (S): H 7.746 7.746 7.654 0.092 RESID 57 (A): N 125.184 125.184 123.628 1.556 RESID 57 (A): HA 4.073 4.073 4.106 -0.033 RESID 57 (A): C 177.735 177.735 179.537 -1.802 RESID 57 (A): CA 52.222 52.222 54.639 -2.417 RESID 57 (A): CB 14.710 14.710 18.221 -3.511 RESID 57 (A): H 8.370 8.370 7.765 0.605 RESID 58 (A): N 119.288 119.288 120.675 -1.387 RESID 58 (A): HA 3.873 3.873 4.117 -0.244 RESID 58 (A): C 176.201 176.201 179.678 -3.477 RESID 58 (A): CA 52.154 52.154 54.577 -2.423 RESID 58 (A): CB 13.944 13.944 18.486 -4.542 RESID 58 (A): H 8.355 8.355 7.955 0.400 RESID 59 (G): N 101.896 101.896 104.522 -2.626 RESID 59 (G): C 171.619 171.619 174.602 -2.983 RESID 59 (G): CA 43.245 43.245 45.639 -2.394 RESID 59 (G): H 7.613 7.613 7.818 -0.205 RESID 60 (S): N 114.297 114.297 115.283 -0.986 RESID 60 (S): HA 4.548 4.548 4.562 -0.014 RESID 60 (S): C 171.232 171.232 173.879 -2.647 RESID 60 (S): CA 55.817 55.817 57.831 -2.014 RESID 60 (S): CB 61.793 61.793 64.432 -2.639 RESID 60 (S): H 7.570 7.570 7.857 -0.287 RESID 61 (I): N 125.096 125.096 125.404 -0.308 RESID 61 (I): HA 4.272 4.272 4.459 -0.187 RESID 61 (I): C 170.966 170.966 174.255 -3.289 RESID 61 (I): CA 56.364 56.364 58.306 -1.942 RESID 61 (I): CB 36.307 36.307 39.047 -2.740 RESID 61 (I): H 7.222 7.222 7.455 -0.233 RESID 62 (P): HA 4.317 4.317 4.403 -0.086 RESID 62 (P): C 173.935 173.935 176.285 -2.350 RESID 62 (P): CA 60.634 60.634 63.239 -2.605 RESID 62 (P): CB 29.399 29.399 31.832 -2.433 RESID 63 (K): N 115.837 115.837 117.094 -1.257 RESID 63 (K): HA 3.916 3.916 3.844 0.072 RESID 63 (K): C 172.800 172.800 176.159 -3.359 RESID 63 (K): CA 53.303 53.303 56.483 -3.180 RESID 63 (K): CB 26.973 26.973 29.691 -2.718 RESID 63 (K): H 8.584 8.584 8.573 0.011 RESID 64 (L): N 118.672 118.672 119.722 -1.050 RESID 64 (L): HA 3.625 3.625 4.212 -0.587 RESID 64 (L): C 173.690 173.690 176.069 -2.379 RESID 64 (L): CA 53.929 53.929 56.012 -2.083 RESID 64 (L): CB 39.878 39.878 42.367 -2.489 RESID 64 (L): H 7.116 7.116 7.388 -0.272 RESID 65 (N): N 125.562 125.562 123.911 1.651 RESID 65 (N): HA 4.879 4.879 4.968 -0.089 RESID 65 (N): C 174.338 174.338 175.650 -1.312 RESID 65 (N): CA 48.862 48.862 51.080 -2.218 RESID 65 (N): CB 34.238 34.238 38.686 -4.448 RESID 65 (N): H 9.348 9.348 8.387 0.961 RESID 66 (T): N 118.448 118.448 117.208 1.240 RESID 66 (T): HA 3.840 3.840 3.895 -0.055 RESID 66 (T): C 174.820 174.820 175.845 -1.025 RESID 66 (T): CA 62.576 62.576 65.400 -2.824 RESID 66 (T): CB 65.348 65.348 68.674 -3.326 RESID 66 (T): H 8.735 8.735 8.452 0.283 RESID 67 (N): N 121.545 121.545 119.051 2.494 RESID 67 (N): HA 4.460 4.460 4.430 0.030 RESID 67 (N): C 174.825 174.825 177.960 -3.135 RESID 67 (N): CA 53.781 53.781 55.931 -2.150 RESID 67 (N): CB 35.495 35.495 38.572 -3.077 RESID 67 (N): H 8.229 8.229 8.077 0.152 RESID 68 (N): N 122.399 122.399 118.263 4.136 RESID 68 (N): HA 4.463 4.463 4.425 0.038 RESID 68 (N): C 175.357 175.357 176.134 -0.777 RESID 68 (N): CA 52.009 52.009 55.502 -3.493 RESID 68 (N): CB 32.853 32.853 37.986 -5.133 RESID 68 (N): H 7.153 7.153 7.954 -0.801 RESID 69 (A): N 123.588 123.588 120.932 2.656 RESID 69 (A): HA 3.930 3.930 4.205 -0.275 RESID 69 (A): C 175.919 175.919 178.274 -2.355 RESID 69 (A): CA 53.087 53.087 54.311 -1.224 RESID 69 (A): CB 14.867 14.867 18.197 -3.329 RESID 69 (A): H 7.942 7.942 7.349 0.593 RESID 70 (A): N 117.736 117.736 119.911 -2.175 RESID 70 (A): HA 4.250 4.250 4.244 0.006 RESID 70 (A): C 176.704 176.704 178.822 -2.118 RESID 70 (A): CA 51.706 51.706 54.409 -2.703 RESID 70 (A): CB 15.507 15.507 19.139 -3.632 RESID 70 (A): H 7.574 7.574 7.456 0.118 RESID 71 (A): N 117.858 117.858 120.562 -2.704 RESID 71 (A): HA 4.321 4.321 4.415 -0.094 RESID 71 (A): C 175.190 175.190 179.264 -4.074 RESID 71 (A): CA 50.142 50.142 53.699 -3.557 RESID 71 (A): CB 16.908 16.908 18.364 -1.456 RESID 71 (A): H 7.676 7.676 7.395 0.281 RESID 72 (L): N 117.566 117.566 122.444 -4.878 RESID 72 (L): HA 4.097 4.097 4.370 -0.273 RESID 72 (L): C 170.406 170.406 175.386 -4.980 RESID 72 (L): CA 57.688 57.688 59.633 -1.945 RESID 72 (L): CB 36.632 36.632 39.697 -3.065 RESID 72 (L): H 7.494 7.494 7.727 -0.233 RESID 73 (P): HA 3.793 3.793 4.320 -0.527 RESID 73 (P): C 176.416 176.416 179.239 -2.823 RESID 73 (P): CA 64.431 64.431 65.837 -1.406 RESID 73 (P): CB 27.928 27.928 30.805 -2.877 RESID 74 (G): N 106.170 106.170 107.147 -0.977 RESID 74 (G): C 176.081 176.081 177.173 -1.092 RESID 74 (G): CA 44.577 44.577 47.109 -2.532 RESID 74 (G): H 8.374 8.374 7.911 0.463 RESID 75 (K): N 121.379 121.379 120.294 1.085 RESID 75 (K): HA 4.162 4.162 4.204 -0.042 RESID 75 (K): C 175.735 175.735 177.460 -1.725 RESID 75 (K): CA 56.053 56.053 58.206 -2.153 RESID 75 (K): CB 30.087 30.087 32.428 -2.341 RESID 75 (K): H 8.417 8.417 8.370 0.047 RESID 76 (C): N 115.021 115.021 115.801 -0.780 RESID 76 (C): HA 4.895 4.895 4.453 0.442 RESID 76 (C): C 172.300 172.300 175.407 -3.107 RESID 76 (C): CA 49.730 49.730 58.726 -8.996 RESID 76 (C): CB 32.817 32.817 26.366 6.451 RESID 76 (C): H 7.756 7.756 7.690 0.066 RESID 77 (G): N 109.352 109.352 108.047 1.305 RESID 77 (G): C 171.753 171.753 174.150 -2.397 RESID 77 (G): CA 43.794 43.794 45.327 -1.533 RESID 77 (G): H 7.894 7.894 7.746 0.148 RESID 78 (V): N 115.528 115.528 116.626 -1.098 RESID 78 (V): HA 4.491 4.491 4.415 0.076 RESID 78 (V): C 171.256 171.256 174.099 -2.843 RESID 78 (V): CA 56.800 56.800 60.863 -4.063 RESID 78 (V): CB 31.741 31.741 33.507 -1.766 RESID 78 (V): H 8.137 8.137 7.456 0.681 RESID 79 (S): N 116.418 116.418 118.166 -1.748 RESID 79 (S): HA 4.583 4.583 4.616 -0.033 RESID 79 (S): C 170.681 170.681 173.540 -2.859 RESID 79 (S): CA 54.258 54.258 57.077 -2.819 RESID 79 (S): CB 61.468 61.468 64.008 -2.540 RESID 79 (S): H 8.124 8.124 8.185 -0.061 RESID 80 (I): N 120.257 120.257 123.814 -3.557 RESID 80 (I): HA 4.639 4.639 4.615 0.024 RESID 80 (I): C 172.830 172.830 174.081 -1.251 RESID 80 (I): CA 55.333 55.333 57.650 -2.317 RESID 80 (I): CB 38.093 38.093 37.370 0.723 RESID 80 (I): H 8.089 8.089 8.173 -0.084 RESID 81 (P): HA 4.547 4.547 4.347 0.200 RESID 81 (P): C 171.325 171.325 175.932 -4.607 RESID 81 (P): CA 60.903 60.903 64.046 -3.143 RESID 81 (P): CB 27.693 27.693 32.345 -4.652 RESID 82 (Y): N 115.259 115.259 115.685 -0.426 RESID 82 (Y): HA 4.732 4.732 4.782 -0.050 RESID 82 (Y): C 170.187 170.187 174.045 -3.858 RESID 82 (Y): CA 51.930 51.930 55.850 -3.920 RESID 82 (Y): CB 37.275 37.275 39.585 -2.310 RESID 82 (Y): H 6.642 6.642 7.090 -0.448 RESID 83 (K): N 116.992 116.992 118.658 -1.666 RESID 83 (K): HA 4.464 4.464 4.627 -0.163 RESID 83 (K): C 174.342 174.342 175.724 -1.382 RESID 83 (K): CA 51.653 51.653 54.976 -3.323 RESID 83 (K): CB 31.513 31.513 36.129 -4.616 RESID 83 (K): H 8.301 8.301 8.489 -0.188 RESID 84 (I): N 126.906 126.906 121.219 5.687 RESID 84 (I): HA 3.913 3.913 4.399 -0.486 RESID 84 (I): C 170.945 170.945 174.544 -3.599 RESID 84 (I): CA 59.761 59.761 60.987 -1.226 RESID 84 (I): CB 33.534 33.534 36.957 -3.423 RESID 84 (I): H 9.304 9.304 8.615 0.689 RESID 85 (S): N 120.246 120.246 117.215 3.031 RESID 85 (S): HA 4.563 4.563 4.800 -0.237 RESID 85 (S): C 171.695 171.695 175.140 -3.445 RESID 85 (S): CA 53.394 53.394 56.297 -2.903 RESID 85 (S): CB 61.638 61.638 65.462 -3.824 RESID 85 (S): H 7.256 7.256 7.919 -0.663 RESID 86 (T): N 115.458 115.458 116.577 -1.119 RESID 86 (T): HA 4.147 4.147 4.236 -0.089 RESID 86 (T): C 172.663 172.663 175.202 -2.539 RESID 86 (T): CA 61.527 61.527 64.401 -2.874 RESID 86 (T): CB 65.858 65.858 68.792 -2.934 RESID 86 (T): H 8.819 8.819 8.644 0.175 RESID 87 (S): N 114.029 114.029 115.100 -1.071 RESID 87 (S): HA 4.524 4.524 4.451 0.073 RESID 87 (S): C 172.010 172.010 175.138 -3.128 RESID 87 (S): CA 55.408 55.408 59.134 -3.726 RESID 87 (S): CB 61.144 61.144 63.657 -2.513 RESID 87 (S): H 8.239 8.239 7.729 0.510 RESID 88 (T): N 120.831 120.831 120.290 0.541 RESID 88 (T): HA 3.808 3.808 4.262 -0.454 RESID 88 (T): C 181.273 181.273 174.619 6.654 RESID 88 (T): CA 61.409 61.409 63.703 -2.293 RESID 88 (T): CB 67.556 67.556 69.439 -1.883 RESID 88 (T): H 7.142 7.142 7.316 -0.174 RESID 89 (N): N 124.818 124.818 125.842 -1.024 RESID 89 (N): HA 4.819 4.819 4.767 0.052 RESID 89 (N): C 173.325 173.325 175.413 -2.088 RESID 89 (N): CA 48.483 48.483 52.048 -3.566 RESID 89 (N): CB 34.958 34.958 37.303 -2.345 RESID 89 (N): H 8.754 8.754 8.730 0.024 RESID 90 (C): N 123.361 123.361 121.814 1.547 RESID 90 (C): HA 4.174 4.174 4.129 0.045 RESID 90 (C): C 172.573 172.573 176.195 -3.622 RESID 90 (C): CA 54.158 54.158 60.667 -6.509 RESID 90 (C): CB 36.687 36.687 26.465 10.222 RESID 90 (C): H 8.790 8.790 8.168 0.622 RESID 91 (N): N 115.199 115.199 116.853 -1.654 RESID 91 (N): HA 4.578 4.578 4.531 0.047 RESID 91 (N): C 173.584 173.584 176.037 -2.453 RESID 91 (N): CA 52.264 52.264 55.120 -2.857 RESID 91 (N): CB 35.690 35.690 38.549 -2.859 RESID 91 (N): H 8.320 8.320 8.215 0.105 RESID 92 (T): N 107.497 107.497 111.919 -4.422 RESID 92 (T): HA 4.388 4.388 4.394 -0.006 RESID 92 (T): C 171.702 171.702 174.756 -3.054 RESID 92 (T): CA 58.280 58.280 61.130 -2.850 RESID 92 (T): CB 66.107 66.107 68.841 -2.733 RESID 92 (T): H 7.338 7.338 7.675 -0.337 RESID 93 (V): N 123.151 123.151 121.921 1.230 RESID 93 (V): HA 3.667 3.667 4.048 -0.381 RESID 93 (V): C 172.207 172.207 175.882 -3.675 RESID 93 (V): CA 59.846 59.846 62.162 -2.316 RESID 93 (V): CB 29.999 29.999 32.677 -2.678 RESID 93 (V): H 6.806 6.806 7.366 -0.560 RESID 94 (R): N 127.129 127.129 125.344 1.785 RESID 94 (R): HA 4.339 4.339 4.097 0.242 RESID 94 (R): C 171.859 171.859 176.827 -4.968 RESID 94 (R): CA 52.395 52.395 55.224 -2.829 RESID 94 (R): CB 26.973 26.973 30.805 -3.832 RESID 94 (R): H 8.201 8.201 8.395 -0.194 N HA C CA CB H RESID 3 (S): 0.286 0.104 -2.686 -3.627 -2.727 0.276 RESID 4 (C): -6.333 0.263 -2.090 -8.456 3.863 0.247 RESID 5 (G): 3.135 ----- -1.095 -2.918 ----- 0.462 RESID 6 (T): 2.515 -0.413 -3.904 -1.045 -3.666 -0.162 RESID 7 (V): -2.719 -0.096 -2.994 -1.959 -2.694 -0.224 RESID 8 (S): -0.660 -0.200 -1.591 -0.968 -3.386 0.427 RESID 9 (A): 1.114 0.048 -1.112 -2.182 -3.043 0.345 RESID 10 (D): 1.412 -0.150 -4.349 -2.664 -5.825 0.307 RESID 11 (L): -4.352 -0.132 -3.858 -4.895 -1.974 0.189 RESID 12 (A): 0.581 0.192 -2.442 -2.745 -2.821 -0.613 RESID 13 (P): ----- 0.218 -1.496 -2.110 -2.587 ----- RESID 14 (C): -3.596 -0.070 -4.050 -7.448 12.186 1.279 RESID 15 (V): -0.316 -0.328 -3.843 -0.398 -2.914 -0.021 RESID 16 (T): -2.354 0.052 -1.064 -2.235 -3.582 -0.110 RESID 17 (Y): 3.571 -0.023 -3.272 -1.867 -2.769 0.131 RESID 18 (L): 0.473 -0.070 -5.219 -3.049 -3.343 0.724 RESID 19 (Q): 1.927 0.305 -3.511 -2.771 -0.777 -0.127 RESID 20 (A): 2.664 -0.089 -4.295 -1.182 -3.130 -0.148 RESID 21 (P): ----- -0.033 -2.899 -2.406 -2.694 ----- RESID 22 (N): -0.932 0.116 -3.538 -4.062 -2.893 -0.277 RESID 23 (N): -2.449 -0.034 -2.859 -3.506 -4.180 -0.095 RESID 24 (A): 0.933 -0.133 -2.785 -2.243 -1.839 -0.136 RESID 25 (S): 0.957 0.454 9.102 -2.235 -3.061 0.461 RESID 26 (P): ----- -0.291 ----- -3.666 -3.528 ----- RESID 27 (P): ----- 0.078 ----- -2.080 -3.024 ----- RESID 28 (P): ----- 0.145 ----- -2.055 -3.555 ----- RESID 29 (P): ----- 0.108 -1.307 -2.413 -2.899 ----- RESID 30 (C): -2.806 0.201 -4.273 -6.157 8.449 -0.024 RESID 31 (C): -3.887 0.512 -2.712 -10.644 4.370 -0.877 RESID 32 (A): -0.474 0.159 -1.537 -2.622 -2.783 0.603 RESID 33 (G): 2.101 ----- -3.296 -2.362 ----- -0.082 RESID 34 (V): -0.196 -0.064 -2.935 -1.945 -2.675 0.559 RESID 35 (K): -0.196 -0.252 -2.919 -1.278 -2.311 0.536 RESID 36 (K): 0.048 -0.174 -2.499 -1.560 -2.144 0.192 RESID 37 (L): 1.513 -0.059 -2.581 -1.542 -2.821 0.117 RESID 38 (L): -2.278 0.097 -1.249 -3.156 -3.003 0.417 RESID 39 (A): 0.708 -0.156 -2.093 -1.919 -3.543 0.378 RESID 40 (A): -3.690 0.147 -3.621 -3.342 -2.781 0.142 RESID 41 (A): 2.326 0.338 -4.402 -4.358 -4.497 -0.131 RESID 42 (T): -0.835 0.098 -2.882 -3.442 -2.155 0.367 RESID 43 (T): 0.827 0.095 -2.845 -3.115 -2.588 0.243 RESID 44 (T): 3.935 -0.384 ----- -0.470 -3.791 0.915 RESID 45 (P): ----- -0.371 -1.025 -1.757 -3.293 ----- RESID 46 (D): -2.816 0.125 -2.149 -2.477 -2.571 -1.041 RESID 47 (R): 4.146 -0.269 -1.864 -1.504 -3.138 0.822 RESID 48 (Q): 1.641 -0.394 -2.180 -1.441 -2.383 0.405 RESID 49 (A): 0.840 0.253 -1.456 -2.304 -2.682 0.484 RESID 50 (A): 0.871 -0.298 -3.269 -1.755 -3.904 0.891 RESID 51 (C): -0.733 -0.005 -2.964 -3.076 9.099 -0.386 RESID 52 (N): 2.615 -0.176 -1.112 -1.841 -1.863 0.577 RESID 53 (C): 0.671 0.325 -1.638 -8.825 8.187 1.129 RESID 54 (L): 5.637 -0.016 -3.770 -2.673 -2.267 0.890 RESID 55 (K): 1.532 -0.118 -1.847 -1.711 -1.332 0.624 RESID 56 (S): -1.757 0.052 -1.862 -2.854 -2.812 0.092 RESID 57 (A): 1.556 -0.033 -1.802 -2.417 -3.511 0.605 RESID 58 (A): -1.387 -0.244 -3.477 -2.423 -4.542 0.400 RESID 59 (G): -2.626 ----- -2.983 -2.394 ----- -0.205 RESID 60 (S): -0.986 -0.014 -2.647 -2.014 -2.639 -0.287 RESID 61 (I): -0.308 -0.187 -3.289 -1.942 -2.740 -0.233 RESID 62 (P): ----- -0.086 -2.350 -2.605 -2.433 ----- RESID 63 (K): -1.257 0.072 -3.359 -3.180 -2.718 0.011 RESID 64 (L): -1.050 -0.587 -2.379 -2.083 -2.489 -0.272 RESID 65 (N): 1.651 -0.089 -1.312 -2.218 -4.448 0.961 RESID 66 (T): 1.240 -0.055 -1.025 -2.824 -3.326 0.283 RESID 67 (N): 2.494 0.030 -3.135 -2.150 -3.077 0.152 RESID 68 (N): 4.136 0.038 -0.777 -3.493 -5.133 -0.801 RESID 69 (A): 2.656 -0.275 -2.355 -1.224 -3.329 0.593 RESID 70 (A): -2.175 0.006 -2.118 -2.703 -3.632 0.118 RESID 71 (A): -2.704 -0.094 -4.074 -3.557 -1.456 0.281 RESID 72 (L): -4.878 -0.273 -4.980 -1.945 -3.065 -0.233 RESID 73 (P): ----- -0.527 -2.823 -1.406 -2.877 ----- RESID 74 (G): -0.977 ----- -1.092 -2.532 ----- 0.463 RESID 75 (K): 1.085 -0.042 -1.725 -2.153 -2.341 0.047 RESID 76 (C): -0.780 0.442 -3.107 -8.996 6.451 0.066 RESID 77 (G): 1.305 ----- -2.397 -1.533 ----- 0.148 RESID 78 (V): -1.098 0.076 -2.843 -4.063 -1.766 0.681 RESID 79 (S): -1.748 -0.033 -2.859 -2.819 -2.540 -0.061 RESID 80 (I): -3.557 0.024 -1.251 -2.317 0.723 -0.084 RESID 81 (P): ----- 0.200 -4.607 -3.143 -4.652 ----- RESID 82 (Y): -0.426 -0.050 -3.858 -3.920 -2.310 -0.448 RESID 83 (K): -1.666 -0.163 -1.382 -3.323 -4.616 -0.188 RESID 84 (I): 5.687 -0.486 -3.599 -1.226 -3.423 0.689 RESID 85 (S): 3.031 -0.237 -3.445 -2.903 -3.824 -0.663 RESID 86 (T): -1.119 -0.089 -2.539 -2.874 -2.934 0.175 RESID 87 (S): -1.071 0.073 -3.128 -3.726 -2.513 0.510 RESID 88 (T): 0.541 -0.454 6.654 -2.293 -1.883 -0.174 RESID 89 (N): -1.024 0.052 -2.088 -3.566 -2.345 0.024 RESID 90 (C): 1.547 0.045 -3.622 -6.509 10.222 0.622 RESID 91 (N): -1.654 0.047 -2.453 -2.857 -2.859 0.105 RESID 92 (T): -4.422 -0.006 -3.054 -2.850 -2.733 -0.337 RESID 93 (V): 1.230 -0.381 -3.675 -2.316 -2.678 -0.560 RESID 94 (R): 1.785 0.242 -4.968 -2.829 -3.832 -0.194 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 83 Average Difference: -0.003 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 98 Average Difference: 0.014 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 3.129 ppm Count: 89 Average Difference: 2.491 +/- 1.904 ppm DATA CS_STAT_INFO CA RMS: 3.382 ppm Count: 93 Average Difference: 2.893 +/- 1.762 ppm DATA CS_STAT_INFO CB RMS: 3.849 ppm Count: 88 Average Difference: 1.941 +/- 3.342 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 83 Average Difference: -0.161 +/- 0.453 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 121.406 2.032 RESID 2 (L): HA 4.344 4.344 4.627 -0.283 RESID 2 (L): C 172.388 172.388 176.310 -3.922 RESID 2 (L): CA 52.560 52.560 54.864 -2.304 RESID 2 (L): CB 40.603 40.603 42.547 -1.944 RESID 2 (L): H 8.368 8.368 8.536 -0.168 RESID 3 (S): N 119.868 119.868 119.458 0.410 RESID 3 (S): HA 4.748 4.748 4.695 0.053 RESID 3 (S): C 173.163 173.163 175.708 -2.545 RESID 3 (S): CA 53.523 53.523 56.936 -3.413 RESID 3 (S): CB 62.412 62.412 65.726 -3.314 RESID 3 (S): H 8.550 8.550 8.261 0.289 RESID 4 (C): N 120.408 120.408 121.317 -0.909 RESID 4 (C): HA 4.586 4.586 4.349 0.237 RESID 4 (C): C 175.067 175.067 176.913 -1.846 RESID 4 (C): CA 52.166 52.166 61.177 -9.011 RESID 4 (C): CB 30.372 30.372 26.986 3.386 RESID 4 (C): H 9.222 9.222 8.949 0.273 RESID 5 (G): N 110.663 110.663 106.956 3.707 RESID 5 (G): C 174.023 174.023 175.515 -1.492 RESID 5 (G): CA 44.577 44.577 47.244 -2.667 RESID 5 (G): H 8.721 8.721 8.550 0.171 RESID 6 (T): N 118.884 118.884 115.860 3.024 RESID 6 (T): HA 4.031 4.031 4.461 -0.430 RESID 6 (T): C 172.782 172.782 175.916 -3.134 RESID 6 (T): CA 62.801 62.801 64.257 -1.456 RESID 6 (T): CB 65.896 65.896 69.714 -3.818 RESID 6 (T): H 7.676 7.676 7.433 0.243 RESID 7 (V): N 120.789 120.789 122.763 -1.974 RESID 7 (V): HA 3.607 3.607 3.891 -0.284 RESID 7 (V): C 174.356 174.356 177.957 -3.601 RESID 7 (V): CA 63.774 63.774 66.195 -2.421 RESID 7 (V): CB 28.610 28.610 31.746 -3.136 RESID 7 (V): H 7.280 7.280 7.203 0.077 RESID 8 (S): N 114.047 114.047 114.147 -0.100 RESID 8 (S): HA 3.858 3.858 4.027 -0.169 RESID 8 (S): C 173.948 173.948 175.985 -2.037 RESID 8 (S): CA 59.791 59.791 61.159 -1.368 RESID 8 (S): CB 59.242 59.242 62.906 -3.664 RESID 8 (S): H 8.501 8.501 7.696 0.805 RESID 9 (A): N 123.669 123.669 122.799 0.870 RESID 9 (A): HA 4.165 4.165 4.096 0.069 RESID 9 (A): C 177.740 177.740 179.318 -1.578 RESID 9 (A): CA 52.218 52.218 54.828 -2.610 RESID 9 (A): CB 15.348 15.348 18.237 -2.889 RESID 9 (A): H 7.685 7.685 7.627 0.058 RESID 10 (D): N 118.653 118.653 117.320 1.333 RESID 10 (D): HA 4.414 4.414 4.452 -0.038 RESID 10 (D): C 173.327 173.327 177.840 -4.513 RESID 10 (D): CA 53.357 53.357 55.877 -2.520 RESID 10 (D): CB 35.579 35.579 40.704 -5.125 RESID 10 (D): H 8.161 8.161 7.865 0.296 RESID 11 (L): N 115.104 115.104 120.411 -5.307 RESID 11 (L): HA 4.183 4.183 4.219 -0.036 RESID 11 (L): C 175.206 175.206 177.515 -2.309 RESID 11 (L): CA 51.360 51.360 56.486 -5.126 RESID 11 (L): CB 40.185 40.185 41.812 -1.627 RESID 11 (L): H 7.731 7.731 7.489 0.242 RESID 12 (A): N 124.133 124.133 123.175 0.958 RESID 12 (A): HA 4.309 4.309 4.092 0.217 RESID 12 (A): C 174.540 174.540 177.427 -2.887 RESID 12 (A): CA 54.075 54.075 56.824 -2.749 RESID 12 (A): CB 13.256 13.256 16.220 -2.963 RESID 12 (A): H 7.481 7.481 7.967 -0.486 RESID 13 (P): HA 4.674 4.674 4.476 0.198 RESID 13 (P): C 174.824 174.824 176.746 -1.922 RESID 13 (P): CA 61.982 61.982 64.545 -2.563 RESID 13 (P): CB 28.804 28.804 31.211 -2.407 RESID 14 (C): N 114.225 114.225 116.851 -2.626 RESID 14 (C): HA 4.722 4.722 4.618 0.104 RESID 14 (C): C 172.376 172.376 176.841 -4.465 RESID 14 (C): CA 51.481 51.481 60.515 -9.034 RESID 14 (C): CB 39.508 39.508 27.364 12.144 RESID 14 (C): H 8.938 8.938 7.609 1.329 RESID 15 (V): N 122.488 122.488 122.056 0.432 RESID 15 (V): HA 3.350 3.350 3.516 -0.166 RESID 15 (V): C 173.644 173.644 177.372 -3.728 RESID 15 (V): CA 66.608 66.608 67.501 -0.893 RESID 15 (V): CB 28.692 28.692 31.671 -2.979 RESID 15 (V): H 7.767 7.767 8.266 -0.499 RESID 16 (T): N 112.169 112.169 114.183 -2.014 RESID 16 (T): HA 4.012 4.012 3.908 0.104 RESID 16 (T): C 175.021 175.021 176.272 -1.251 RESID 16 (T): CA 63.879 63.879 66.264 -2.385 RESID 16 (T): CB 65.364 65.364 68.918 -3.554 RESID 16 (T): H 8.258 8.258 7.832 0.426 RESID 17 (Y): N 124.563 124.563 120.806 3.757 RESID 17 (Y): HA 4.265 4.265 4.357 -0.092 RESID 17 (Y): C 174.326 174.326 177.574 -3.248 RESID 17 (Y): CA 58.001 58.001 60.664 -2.663 RESID 17 (Y): CB 35.252 35.252 38.471 -3.219 RESID 17 (Y): H 8.280 8.280 8.047 0.233 RESID 18 (L): N 119.213 119.213 118.569 0.644 RESID 18 (L): HA 3.630 3.630 3.849 -0.219 RESID 18 (L): C 172.858 172.858 177.849 -4.991 RESID 18 (L): CA 54.171 54.171 56.809 -2.638 RESID 18 (L): CB 38.310 38.310 41.562 -3.252 RESID 18 (L): H 8.394 8.394 8.024 0.370 RESID 19 (Q): N 114.782 114.782 114.618 0.164 RESID 19 (Q): HA 4.582 4.582 4.362 0.220 RESID 19 (Q): C 172.754 172.754 175.571 -2.817 RESID 19 (Q): CA 52.320 52.320 55.396 -3.076 RESID 19 (Q): CB 27.954 27.954 30.220 -2.266 RESID 19 (Q): H 7.319 7.319 7.349 -0.030 RESID 20 (A): N 126.473 126.473 123.528 2.945 RESID 20 (A): HA 4.494 4.494 4.479 0.015 RESID 20 (A): C 171.072 171.072 175.969 -4.897 RESID 20 (A): CA 48.862 48.862 50.224 -1.362 RESID 20 (A): CB 15.610 15.610 18.332 -2.723 RESID 20 (A): H 7.292 7.292 7.189 0.103 RESID 21 (P): HA 4.440 4.440 4.397 0.043 RESID 21 (P): C 174.052 174.052 176.956 -2.904 RESID 21 (P): CA 59.522 59.522 61.783 -2.261 RESID 21 (P): CB 29.853 29.853 32.417 -2.564 RESID 22 (N): N 117.448 117.448 116.410 1.038 RESID 22 (N): HA 4.754 4.754 4.439 0.315 RESID 22 (N): C 173.299 173.299 175.437 -2.138 RESID 22 (N): CA 51.478 51.478 55.032 -3.554 RESID 22 (N): CB 35.291 35.291 38.164 -2.873 RESID 22 (N): H 8.466 8.466 8.603 -0.137 RESID 23 (N): N 113.171 113.171 116.822 -3.651 RESID 23 (N): HA 4.555 4.555 4.768 -0.213 RESID 23 (N): C 172.210 172.210 174.270 -2.060 RESID 23 (N): CA 50.626 50.626 52.547 -1.921 RESID 23 (N): CB 34.278 34.278 37.716 -3.438 RESID 23 (N): H 8.187 8.187 8.070 0.117 RESID 24 (A): N 122.578 122.578 123.412 -0.834 RESID 24 (A): HA 4.394 4.394 4.265 0.129 RESID 24 (A): C 173.708 173.708 176.014 -2.306 RESID 24 (A): CA 49.696 49.696 52.691 -2.995 RESID 24 (A): CB 18.288 18.288 19.787 -1.499 RESID 24 (A): H 7.381 7.381 7.320 0.061 RESID 25 (S): N 115.237 115.237 115.891 -0.654 RESID 25 (S): HA 4.922 4.922 4.759 0.163 RESID 25 (S): C 181.107 181.107 172.081 9.026 RESID 25 (S): CA 53.033 53.033 55.066 -2.033 RESID 25 (S): CB 61.549 61.549 64.106 -2.557 RESID 25 (S): H 8.649 8.649 8.601 0.048 RESID 26 (P): HA 4.014 4.014 4.192 -0.178 RESID 26 (P): CA 57.292 57.292 61.927 -4.635 RESID 26 (P): CB 27.450 27.450 31.064 -3.614 RESID 27 (P): HA 4.881 4.881 4.571 0.310 RESID 27 (P): CA 58.500 58.500 61.596 -3.096 RESID 27 (P): CB 28.489 28.489 31.578 -3.089 RESID 28 (P): HA 4.421 4.421 4.268 0.153 RESID 28 (P): CA 64.505 64.505 66.741 -2.236 RESID 28 (P): CB 26.217 26.217 29.806 -3.589 RESID 29 (P): HA 4.477 4.477 4.276 0.201 RESID 29 (P): C 177.330 177.330 178.767 -1.437 RESID 29 (P): CA 62.883 62.883 65.660 -2.777 RESID 29 (P): CB 28.301 28.301 31.173 -2.872 RESID 30 (C): N 114.694 114.694 117.269 -2.575 RESID 30 (C): HA 4.456 4.456 4.274 0.182 RESID 30 (C): C 172.260 172.260 176.757 -4.497 RESID 30 (C): CA 55.585 55.585 61.349 -5.764 RESID 30 (C): CB 34.602 34.602 25.816 8.786 RESID 30 (C): H 7.637 7.637 7.632 0.005 RESID 31 (C): N 116.335 116.335 120.416 -4.081 RESID 31 (C): HA 4.607 4.607 4.088 0.519 RESID 31 (C): C 174.401 174.401 177.191 -2.790 RESID 31 (C): CA 51.858 51.858 62.744 -10.886 RESID 31 (C): CB 29.979 29.979 25.645 4.334 RESID 31 (C): H 7.083 7.083 7.807 -0.724 RESID 32 (A): N 121.738 121.738 121.365 0.373 RESID 32 (A): HA 4.070 4.070 4.000 0.070 RESID 32 (A): C 177.730 177.730 179.366 -1.636 RESID 32 (A): CA 52.557 52.557 55.157 -2.600 RESID 32 (A): CB 15.204 15.204 17.993 -2.789 RESID 32 (A): H 8.481 8.481 8.255 0.226 RESID 33 (G): N 108.715 108.715 106.510 2.205 RESID 33 (G): C 172.825 172.825 176.166 -3.341 RESID 33 (G): CA 44.748 44.748 47.028 -2.280 RESID 33 (G): H 7.683 7.683 7.745 -0.062 RESID 34 (V): N 121.079 121.079 120.979 0.100 RESID 34 (V): HA 3.489 3.489 3.595 -0.106 RESID 34 (V): C 174.764 174.764 178.408 -3.644 RESID 34 (V): CA 63.930 63.930 65.677 -1.746 RESID 34 (V): CB 29.037 29.037 31.724 -2.687 RESID 34 (V): H 8.085 8.085 7.416 0.669 RESID 35 (K): N 117.845 117.845 119.312 -1.467 RESID 35 (K): HA 3.814 3.814 4.071 -0.257 RESID 35 (K): C 176.677 176.677 179.033 -2.356 RESID 35 (K): CA 57.849 57.849 59.083 -1.234 RESID 35 (K): CB 29.635 29.635 31.904 -2.269 RESID 35 (K): H 8.089 8.089 7.476 0.613 RESID 36 (K): N 120.507 120.507 120.078 0.429 RESID 36 (K): HA 3.946 3.946 4.093 -0.147 RESID 36 (K): C 176.481 176.481 178.149 -1.668 RESID 36 (K): CA 56.889 56.889 58.570 -1.681 RESID 36 (K): CB 29.999 29.999 32.187 -2.188 RESID 36 (K): H 7.940 7.940 7.815 0.125 RESID 37 (L): N 121.929 121.929 120.114 1.815 RESID 37 (L): HA 4.012 4.012 4.031 -0.019 RESID 37 (L): C 175.490 175.490 178.871 -3.381 RESID 37 (L): CA 55.567 55.567 57.546 -1.979 RESID 37 (L): CB 38.621 38.621 40.827 -2.206 RESID 37 (L): H 7.882 7.882 7.460 0.422 RESID 38 (L): N 117.061 117.061 120.125 -3.064 RESID 38 (L): HA 4.050 4.050 3.936 0.114 RESID 38 (L): C 177.275 177.275 177.962 -0.687 RESID 38 (L): CA 54.535 54.535 58.053 -3.518 RESID 38 (L): CB 38.448 38.448 41.188 -2.740 RESID 38 (L): H 7.812 7.812 7.684 0.128 RESID 39 (A): N 119.986 119.986 118.411 1.575 RESID 39 (A): HA 4.105 4.105 4.241 -0.136 RESID 39 (A): C 175.721 175.721 178.297 -2.576 RESID 39 (A): CA 50.910 50.910 52.959 -2.049 RESID 39 (A): CB 15.545 15.545 19.281 -3.736 RESID 39 (A): H 7.914 7.914 7.563 0.351 RESID 40 (A): N 118.015 118.015 121.917 -3.902 RESID 40 (A): HA 4.266 4.266 4.283 -0.017 RESID 40 (A): C 174.416 174.416 178.083 -3.667 RESID 40 (A): CA 49.886 49.886 53.324 -3.438 RESID 40 (A): CB 16.330 16.330 19.623 -3.293 RESID 40 (A): H 7.302 7.302 7.519 -0.217 RESID 41 (A): N 122.389 122.389 121.085 1.304 RESID 41 (A): HA 4.605 4.605 4.280 0.325 RESID 41 (A): C 172.709 172.709 177.326 -4.617 RESID 41 (A): CA 47.917 47.917 52.316 -4.399 RESID 41 (A): CB 15.072 15.072 19.923 -4.851 RESID 41 (A): H 7.304 7.304 7.997 -0.693 RESID 42 (T): N 113.142 113.142 114.070 -0.928 RESID 42 (T): HA 4.422 4.422 4.289 0.133 RESID 42 (T): C 172.086 172.086 175.275 -3.189 RESID 42 (T): CA 59.772 59.772 63.188 -3.417 RESID 42 (T): CB 66.992 66.992 68.917 -1.925 RESID 42 (T): H 8.663 8.663 8.088 0.575 RESID 43 (T): N 111.501 111.501 112.241 -0.740 RESID 43 (T): HA 4.704 4.704 4.629 0.075 RESID 43 (T): C 172.283 172.283 175.086 -2.803 RESID 43 (T): CA 56.869 56.869 59.700 -2.831 RESID 43 (T): CB 69.211 69.211 71.691 -2.480 RESID 43 (T): H 7.705 7.705 7.521 0.184 RESID 44 (T): N 119.157 119.157 116.047 3.110 RESID 44 (T): HA 3.861 3.861 4.309 -0.448 RESID 44 (T): CA 66.420 66.420 66.614 -0.194 RESID 44 (T): CB 63.702 63.702 67.236 -3.534 RESID 44 (T): H 9.305 9.305 8.586 0.719 RESID 45 (P): HA 4.345 4.345 4.371 -0.026 RESID 45 (P): C 177.238 177.238 178.137 -0.899 RESID 45 (P): CA 63.192 63.192 65.013 -1.821 RESID 45 (P): CB 28.232 28.232 31.377 -3.145 RESID 46 (D): N 117.412 117.412 119.761 -2.349 RESID 46 (D): HA 4.571 4.571 4.433 0.138 RESID 46 (D): C 175.358 175.358 178.082 -2.724 RESID 46 (D): CA 54.436 54.436 56.763 -2.327 RESID 46 (D): CB 37.884 37.884 40.396 -2.512 RESID 46 (D): H 7.238 7.238 8.145 -0.906 RESID 47 (R): N 122.342 122.342 118.974 3.368 RESID 47 (R): HA 3.754 3.754 4.084 -0.330 RESID 47 (R): C 176.688 176.688 178.317 -1.629 RESID 47 (R): CA 57.351 57.351 59.067 -1.716 RESID 47 (R): CB 26.606 26.606 29.483 -2.877 RESID 47 (R): H 8.383 8.383 7.645 0.738 RESID 48 (Q): N 120.813 120.813 119.317 1.496 RESID 48 (Q): HA 3.650 3.650 4.025 -0.375 RESID 48 (Q): C 175.354 175.354 177.437 -2.083 RESID 48 (Q): CA 56.742 56.742 58.427 -1.685 RESID 48 (Q): CB 25.406 25.406 28.407 -3.001 RESID 48 (Q): H 8.176 8.176 7.756 0.420 RESID 49 (A): N 122.476 122.476 121.536 0.940 RESID 49 (A): HA 4.224 4.224 3.970 0.254 RESID 49 (A): C 177.581 177.581 179.056 -1.475 RESID 49 (A): CA 52.410 52.410 54.806 -2.396 RESID 49 (A): CB 15.305 15.305 18.032 -2.727 RESID 49 (A): H 8.079 8.079 7.567 0.512 RESID 50 (A): N 121.104 121.104 119.582 1.522 RESID 50 (A): HA 3.686 3.686 4.006 -0.320 RESID 50 (A): C 175.478 175.478 178.728 -3.250 RESID 50 (A): CA 53.344 53.344 55.170 -1.827 RESID 50 (A): CB 14.032 14.032 18.024 -3.992 RESID 50 (A): H 8.494 8.494 7.708 0.786 RESID 51 (C): N 117.063 117.063 116.722 0.341 RESID 51 (C): HA 4.091 4.091 4.336 -0.245 RESID 51 (C): C 173.692 173.692 176.547 -2.855 RESID 51 (C): CA 57.660 57.660 61.157 -3.497 RESID 51 (C): CB 34.278 34.278 25.750 8.528 RESID 51 (C): H 7.466 7.466 8.594 -1.128 RESID 52 (N): N 120.867 120.867 118.043 2.824 RESID 52 (N): HA 4.403 4.403 4.661 -0.258 RESID 52 (N): C 176.290 176.290 177.343 -1.053 RESID 52 (N): CA 54.177 54.177 55.930 -1.753 RESID 52 (N): CB 36.302 36.302 38.411 -2.109 RESID 52 (N): H 8.164 8.164 7.691 0.473 RESID 53 (C): N 119.542 119.542 119.355 0.187 RESID 53 (C): HA 4.543 4.543 4.240 0.303 RESID 53 (C): C 175.294 175.294 176.872 -1.578 RESID 53 (C): CA 53.637 53.637 62.024 -8.387 RESID 53 (C): CB 34.302 34.302 26.092 8.210 RESID 53 (C): H 8.974 8.974 7.764 1.210 RESID 54 (L): N 124.510 124.510 118.822 5.688 RESID 54 (L): HA 3.964 3.964 4.014 -0.050 RESID 54 (L): C 175.082 175.082 178.940 -3.858 RESID 54 (L): CA 55.725 55.725 57.899 -2.174 RESID 54 (L): CB 39.035 39.035 40.789 -1.754 RESID 54 (L): H 8.794 8.794 8.026 0.768 RESID 55 (K): N 120.615 120.615 119.086 1.529 RESID 55 (K): HA 3.929 3.929 4.060 -0.131 RESID 55 (K): C 176.860 176.860 178.773 -1.913 RESID 55 (K): CA 57.089 57.089 59.417 -2.328 RESID 55 (K): CB 30.420 30.420 32.224 -1.804 RESID 55 (K): H 8.119 8.119 7.481 0.638 RESID 56 (S): N 113.653 113.653 115.115 -1.462 RESID 56 (S): HA 4.202 4.202 4.296 -0.094 RESID 56 (S): C 175.009 175.009 176.861 -1.852 RESID 56 (S): CA 58.397 58.397 60.708 -2.311 RESID 56 (S): CB 60.063 60.063 63.020 -2.957 RESID 56 (S): H 7.746 7.746 7.603 0.143 RESID 57 (A): N 125.184 125.184 123.122 2.062 RESID 57 (A): HA 4.073 4.073 4.145 -0.072 RESID 57 (A): C 177.735 177.735 179.511 -1.776 RESID 57 (A): CA 52.222 52.222 54.560 -2.338 RESID 57 (A): CB 14.710 14.710 18.123 -3.413 RESID 57 (A): H 8.370 8.370 8.120 0.250 RESID 58 (A): N 119.288 119.288 121.173 -1.885 RESID 58 (A): HA 3.873 3.873 4.161 -0.288 RESID 58 (A): C 176.201 176.201 179.594 -3.393 RESID 58 (A): CA 52.154 52.154 54.472 -2.318 RESID 58 (A): CB 13.944 13.944 18.534 -4.590 RESID 58 (A): H 8.355 8.355 7.746 0.609 RESID 59 (G): N 101.896 101.896 104.806 -2.910 RESID 59 (G): C 171.619 171.619 174.677 -3.058 RESID 59 (G): CA 43.245 43.245 45.653 -2.408 RESID 59 (G): H 7.613 7.613 7.825 -0.212 RESID 60 (S): N 114.297 114.297 115.238 -0.941 RESID 60 (S): HA 4.548 4.548 4.595 -0.047 RESID 60 (S): C 171.232 171.232 173.947 -2.715 RESID 60 (S): CA 55.817 55.817 57.601 -1.784 RESID 60 (S): CB 61.793 61.793 64.014 -2.221 RESID 60 (S): H 7.570 7.570 7.601 -0.031 RESID 61 (I): N 125.096 125.096 125.659 -0.563 RESID 61 (I): HA 4.272 4.272 4.478 -0.206 RESID 61 (I): C 170.966 170.966 174.316 -3.350 RESID 61 (I): CA 56.364 56.364 58.148 -1.784 RESID 61 (I): CB 36.307 36.307 39.207 -2.900 RESID 61 (I): H 7.222 7.222 7.389 -0.167 RESID 62 (P): HA 4.317 4.317 4.374 -0.057 RESID 62 (P): C 173.935 173.935 176.163 -2.228 RESID 62 (P): CA 60.634 60.634 63.144 -2.510 RESID 62 (P): CB 29.399 29.399 31.740 -2.341 RESID 63 (K): N 115.837 115.837 116.895 -1.058 RESID 63 (K): HA 3.916 3.916 3.792 0.124 RESID 63 (K): C 172.800 172.800 176.117 -3.317 RESID 63 (K): CA 53.303 53.303 56.839 -3.536 RESID 63 (K): CB 26.973 26.973 30.345 -3.372 RESID 63 (K): H 8.584 8.584 8.473 0.111 RESID 64 (L): N 118.672 118.672 120.194 -1.522 RESID 64 (L): HA 3.625 3.625 4.049 -0.424 RESID 64 (L): C 173.690 173.690 176.121 -2.431 RESID 64 (L): CA 53.929 53.929 56.025 -2.096 RESID 64 (L): CB 39.878 39.878 42.161 -2.283 RESID 64 (L): H 7.116 7.116 7.478 -0.362 RESID 65 (N): N 125.562 125.562 125.582 -0.020 RESID 65 (N): HA 4.879 4.879 4.995 -0.116 RESID 65 (N): C 174.338 174.338 175.688 -1.350 RESID 65 (N): CA 48.862 48.862 51.981 -3.119 RESID 65 (N): CB 34.238 34.238 39.973 -5.735 RESID 65 (N): H 9.348 9.348 8.162 1.186 RESID 66 (T): N 118.448 118.448 118.981 -0.533 RESID 66 (T): HA 3.840 3.840 4.010 -0.170 RESID 66 (T): C 174.820 174.820 175.784 -0.964 RESID 66 (T): CA 62.576 62.576 65.506 -2.930 RESID 66 (T): CB 65.348 65.348 68.805 -3.457 RESID 66 (T): H 8.735 8.735 8.562 0.173 RESID 67 (N): N 121.545 121.545 118.611 2.934 RESID 67 (N): HA 4.460 4.460 4.455 0.005 RESID 67 (N): C 174.825 174.825 177.306 -2.481 RESID 67 (N): CA 53.781 53.781 56.269 -2.488 RESID 67 (N): CB 35.495 35.495 38.436 -2.941 RESID 67 (N): H 8.229 8.229 8.564 -0.335 RESID 68 (N): N 122.399 122.399 118.098 4.301 RESID 68 (N): HA 4.463 4.463 4.441 0.022 RESID 68 (N): C 175.357 175.357 176.246 -0.889 RESID 68 (N): CA 52.009 52.009 55.855 -3.846 RESID 68 (N): CB 32.853 32.853 38.144 -5.291 RESID 68 (N): H 7.153 7.153 7.959 -0.806 RESID 69 (A): N 123.588 123.588 119.381 4.207 RESID 69 (A): HA 3.930 3.930 4.135 -0.205 RESID 69 (A): C 175.919 175.919 178.237 -2.318 RESID 69 (A): CA 53.087 53.087 54.409 -1.322 RESID 69 (A): CB 14.867 14.867 18.474 -3.607 RESID 69 (A): H 7.942 7.942 7.437 0.505 RESID 70 (A): N 117.736 117.736 119.266 -1.530 RESID 70 (A): HA 4.250 4.250 4.229 0.021 RESID 70 (A): C 176.704 176.704 178.633 -1.929 RESID 70 (A): CA 51.706 51.706 54.348 -2.642 RESID 70 (A): CB 15.507 15.507 19.094 -3.587 RESID 70 (A): H 7.574 7.574 7.376 0.198 RESID 71 (A): N 117.858 117.858 120.788 -2.930 RESID 71 (A): HA 4.321 4.321 4.434 -0.113 RESID 71 (A): C 175.190 175.190 179.239 -4.049 RESID 71 (A): CA 50.142 50.142 53.725 -3.583 RESID 71 (A): CB 16.908 16.908 18.424 -1.516 RESID 71 (A): H 7.676 7.676 7.477 0.199 RESID 72 (L): N 117.566 117.566 122.361 -4.795 RESID 72 (L): HA 4.097 4.097 3.906 0.191 RESID 72 (L): C 170.406 170.406 175.308 -4.902 RESID 72 (L): CA 57.688 57.688 59.535 -1.847 RESID 72 (L): CB 36.632 36.632 39.644 -3.012 RESID 72 (L): H 7.494 7.494 7.840 -0.346 RESID 73 (P): HA 3.793 3.793 4.289 -0.496 RESID 73 (P): C 176.416 176.416 179.316 -2.900 RESID 73 (P): CA 64.431 64.431 65.829 -1.399 RESID 73 (P): CB 27.928 27.928 30.794 -2.866 RESID 74 (G): N 106.170 106.170 107.621 -1.451 RESID 74 (G): C 176.081 176.081 176.356 -0.275 RESID 74 (G): CA 44.577 44.577 47.238 -2.661 RESID 74 (G): H 8.374 8.374 7.908 0.466 RESID 75 (K): N 121.379 121.379 119.579 1.800 RESID 75 (K): HA 4.162 4.162 4.178 -0.016 RESID 75 (K): C 175.735 175.735 178.379 -2.644 RESID 75 (K): CA 56.053 56.053 57.990 -1.937 RESID 75 (K): CB 30.087 30.087 32.059 -1.972 RESID 75 (K): H 8.417 8.417 8.179 0.238 RESID 76 (C): N 115.021 115.021 116.841 -1.820 RESID 76 (C): HA 4.895 4.895 4.414 0.481 RESID 76 (C): C 172.300 172.300 175.308 -3.008 RESID 76 (C): CA 49.730 49.730 60.007 -10.277 RESID 76 (C): CB 32.817 32.817 27.574 5.243 RESID 76 (C): H 7.756 7.756 7.595 0.161 RESID 77 (G): N 109.352 109.352 107.492 1.860 RESID 77 (G): C 171.753 171.753 174.175 -2.422 RESID 77 (G): CA 43.794 43.794 45.154 -1.360 RESID 77 (G): H 7.894 7.894 8.003 -0.109 RESID 78 (V): N 115.528 115.528 116.264 -0.736 RESID 78 (V): HA 4.491 4.491 4.453 0.038 RESID 78 (V): C 171.256 171.256 174.857 -3.601 RESID 78 (V): CA 56.800 56.800 60.831 -4.031 RESID 78 (V): CB 31.741 31.741 32.841 -1.100 RESID 78 (V): H 8.137 8.137 7.455 0.682 RESID 79 (S): N 116.418 116.418 121.070 -4.652 RESID 79 (S): HA 4.583 4.583 4.686 -0.103 RESID 79 (S): C 170.681 170.681 173.711 -3.030 RESID 79 (S): CA 54.258 54.258 57.181 -2.924 RESID 79 (S): CB 61.468 61.468 63.574 -2.106 RESID 79 (S): H 8.124 8.124 8.341 -0.217 RESID 80 (I): N 120.257 120.257 123.991 -3.734 RESID 80 (I): HA 4.639 4.639 4.518 0.121 RESID 80 (I): C 172.830 172.830 174.539 -1.709 RESID 80 (I): CA 55.333 55.333 57.367 -2.034 RESID 80 (I): CB 38.093 38.093 36.884 1.209 RESID 80 (I): H 8.089 8.089 8.334 -0.245 RESID 81 (P): HA 4.547 4.547 4.409 0.138 RESID 81 (P): C 171.325 171.325 175.581 -4.256 RESID 81 (P): CA 60.903 60.903 63.882 -2.978 RESID 81 (P): CB 27.693 27.693 32.359 -4.666 RESID 82 (Y): N 115.259 115.259 114.869 0.390 RESID 82 (Y): HA 4.732 4.732 4.806 -0.074 RESID 82 (Y): C 170.187 170.187 174.208 -4.021 RESID 82 (Y): CA 51.930 51.930 55.111 -3.181 RESID 82 (Y): CB 37.275 37.275 39.473 -2.198 RESID 82 (Y): H 6.642 6.642 7.070 -0.428 RESID 83 (K): N 116.992 116.992 121.724 -4.732 RESID 83 (K): HA 4.464 4.464 4.477 -0.013 RESID 83 (K): C 174.342 174.342 176.218 -1.876 RESID 83 (K): CA 51.653 51.653 55.695 -4.042 RESID 83 (K): CB 31.513 31.513 33.657 -2.144 RESID 83 (K): H 8.301 8.301 8.420 -0.119 RESID 84 (I): N 126.906 126.906 123.397 3.509 RESID 84 (I): HA 3.913 3.913 4.246 -0.333 RESID 84 (I): C 170.945 170.945 175.043 -4.098 RESID 84 (I): CA 59.761 59.761 61.039 -1.278 RESID 84 (I): CB 33.534 33.534 37.190 -3.656 RESID 84 (I): H 9.304 9.304 8.420 0.884 RESID 85 (S): N 120.246 120.246 119.856 0.390 RESID 85 (S): HA 4.563 4.563 4.855 -0.292 RESID 85 (S): C 171.695 171.695 174.718 -3.023 RESID 85 (S): CA 53.394 53.394 57.179 -3.785 RESID 85 (S): CB 61.638 61.638 66.279 -4.641 RESID 85 (S): H 7.256 7.256 7.705 -0.449 RESID 86 (T): N 115.458 115.458 113.434 2.024 RESID 86 (T): HA 4.147 4.147 4.077 0.070 RESID 86 (T): C 172.663 172.663 175.769 -3.106 RESID 86 (T): CA 61.527 61.527 64.382 -2.855 RESID 86 (T): CB 65.858 65.858 68.947 -3.089 RESID 86 (T): H 8.819 8.819 8.565 0.254 RESID 87 (S): N 114.029 114.029 115.405 -1.376 RESID 87 (S): HA 4.524 4.524 4.424 0.100 RESID 87 (S): C 172.010 172.010 174.788 -2.778 RESID 87 (S): CA 55.408 55.408 58.725 -3.317 RESID 87 (S): CB 61.144 61.144 63.295 -2.151 RESID 87 (S): H 8.239 8.239 8.234 0.005 RESID 88 (T): N 120.831 120.831 120.125 0.706 RESID 88 (T): HA 3.808 3.808 4.279 -0.471 RESID 88 (T): C 181.273 181.273 173.950 7.323 RESID 88 (T): CA 61.409 61.409 62.961 -1.552 RESID 88 (T): CB 67.556 67.556 69.541 -1.986 RESID 88 (T): H 7.142 7.142 7.281 -0.139 RESID 89 (N): N 124.818 124.818 124.721 0.097 RESID 89 (N): HA 4.819 4.819 4.741 0.078 RESID 89 (N): C 173.325 173.325 175.639 -2.314 RESID 89 (N): CA 48.483 48.483 52.986 -4.503 RESID 89 (N): CB 34.958 34.958 38.475 -3.517 RESID 89 (N): H 8.754 8.754 8.724 0.030 RESID 90 (C): N 123.361 123.361 123.702 -0.341 RESID 90 (C): HA 4.174 4.174 4.180 -0.006 RESID 90 (C): C 172.573 172.573 175.683 -3.110 RESID 90 (C): CA 54.158 54.158 60.388 -6.230 RESID 90 (C): CB 36.687 36.687 26.158 10.529 RESID 90 (C): H 8.790 8.790 8.149 0.641 RESID 91 (N): N 115.199 115.199 116.013 -0.814 RESID 91 (N): HA 4.578 4.578 4.504 0.074 RESID 91 (N): C 173.584 173.584 176.246 -2.662 RESID 91 (N): CA 52.264 52.264 54.359 -2.095 RESID 91 (N): CB 35.690 35.690 38.239 -2.549 RESID 91 (N): H 8.320 8.320 8.604 -0.284 RESID 92 (T): N 107.497 107.497 111.098 -3.601 RESID 92 (T): HA 4.388 4.388 4.257 0.131 RESID 92 (T): C 171.702 171.702 175.103 -3.401 RESID 92 (T): CA 58.280 58.280 62.799 -4.519 RESID 92 (T): CB 66.107 66.107 69.205 -3.098 RESID 92 (T): H 7.338 7.338 7.561 -0.223 RESID 93 (V): N 123.151 123.151 122.948 0.203 RESID 93 (V): HA 3.667 3.667 4.063 -0.396 RESID 93 (V): C 172.207 172.207 175.560 -3.353 RESID 93 (V): CA 59.846 59.846 62.514 -2.668 RESID 93 (V): CB 29.999 29.999 32.107 -2.108 RESID 93 (V): H 6.806 6.806 7.359 -0.553 RESID 94 (R): N 127.129 127.129 124.790 2.339 RESID 94 (R): HA 4.339 4.339 4.285 0.055 RESID 94 (R): C 171.859 171.859 175.041 -3.182 RESID 94 (R): CA 52.395 52.395 55.529 -3.134 RESID 94 (R): CB 26.973 26.973 29.923 -2.950 RESID 94 (R): H 8.201 8.201 8.608 -0.407 N HA C CA CB H RESID 3 (S): 0.410 0.053 -2.545 -3.413 -3.314 0.289 RESID 4 (C): -0.909 0.237 -1.846 -9.011 3.386 0.273 RESID 5 (G): 3.707 ----- -1.492 -2.667 ----- 0.171 RESID 6 (T): 3.024 -0.430 -3.134 -1.456 -3.818 0.243 RESID 7 (V): -1.974 -0.284 -3.601 -2.421 -3.136 0.077 RESID 8 (S): -0.100 -0.169 -2.037 -1.368 -3.664 0.805 RESID 9 (A): 0.870 0.069 -1.578 -2.610 -2.889 0.058 RESID 10 (D): 1.333 -0.038 -4.513 -2.520 -5.125 0.296 RESID 11 (L): -5.307 -0.036 -2.309 -5.126 -1.627 0.242 RESID 12 (A): 0.958 0.217 -2.887 -2.749 -2.963 -0.486 RESID 13 (P): ----- 0.198 -1.922 -2.563 -2.407 ----- RESID 14 (C): -2.626 0.104 -4.465 -9.034 12.144 1.329 RESID 15 (V): 0.432 -0.166 -3.728 -0.893 -2.979 -0.499 RESID 16 (T): -2.014 0.104 -1.251 -2.385 -3.554 0.426 RESID 17 (Y): 3.757 -0.092 -3.248 -2.663 -3.219 0.233 RESID 18 (L): 0.644 -0.219 -4.991 -2.638 -3.252 0.370 RESID 19 (Q): 0.164 0.220 -2.817 -3.076 -2.266 -0.030 RESID 20 (A): 2.945 0.015 -4.897 -1.362 -2.723 0.103 RESID 21 (P): ----- 0.043 -2.904 -2.261 -2.564 ----- RESID 22 (N): 1.038 0.315 -2.138 -3.554 -2.873 -0.137 RESID 23 (N): -3.651 -0.213 -2.060 -1.921 -3.438 0.117 RESID 24 (A): -0.834 0.129 -2.306 -2.995 -1.499 0.061 RESID 25 (S): -0.654 0.163 9.026 -2.033 -2.557 0.048 RESID 26 (P): ----- -0.178 ----- -4.635 -3.614 ----- RESID 27 (P): ----- 0.310 ----- -3.096 -3.089 ----- RESID 28 (P): ----- 0.153 ----- -2.236 -3.589 ----- RESID 29 (P): ----- 0.201 -1.437 -2.777 -2.872 ----- RESID 30 (C): -2.575 0.182 -4.497 -5.764 8.786 0.005 RESID 31 (C): -4.081 0.519 -2.790 -10.886 4.334 -0.724 RESID 32 (A): 0.373 0.070 -1.636 -2.600 -2.789 0.226 RESID 33 (G): 2.205 ----- -3.341 -2.280 ----- -0.062 RESID 34 (V): 0.100 -0.106 -3.644 -1.746 -2.687 0.669 RESID 35 (K): -1.467 -0.257 -2.356 -1.234 -2.269 0.613 RESID 36 (K): 0.429 -0.147 -1.668 -1.681 -2.188 0.125 RESID 37 (L): 1.815 -0.019 -3.381 -1.979 -2.206 0.422 RESID 38 (L): -3.064 0.114 -0.687 -3.518 -2.740 0.128 RESID 39 (A): 1.575 -0.136 -2.576 -2.049 -3.736 0.351 RESID 40 (A): -3.902 -0.017 -3.667 -3.438 -3.293 -0.217 RESID 41 (A): 1.304 0.325 -4.617 -4.399 -4.851 -0.693 RESID 42 (T): -0.928 0.133 -3.189 -3.417 -1.925 0.575 RESID 43 (T): -0.740 0.075 -2.803 -2.831 -2.480 0.184 RESID 44 (T): 3.110 -0.448 ----- -0.194 -3.534 0.719 RESID 45 (P): ----- -0.026 -0.899 -1.821 -3.145 ----- RESID 46 (D): -2.349 0.138 -2.724 -2.327 -2.512 -0.906 RESID 47 (R): 3.368 -0.330 -1.629 -1.716 -2.877 0.738 RESID 48 (Q): 1.496 -0.375 -2.083 -1.685 -3.001 0.420 RESID 49 (A): 0.940 0.254 -1.475 -2.396 -2.727 0.512 RESID 50 (A): 1.522 -0.320 -3.250 -1.827 -3.992 0.786 RESID 51 (C): 0.341 -0.245 -2.855 -3.497 8.528 -1.128 RESID 52 (N): 2.824 -0.258 -1.053 -1.753 -2.109 0.473 RESID 53 (C): 0.187 0.303 -1.578 -8.387 8.210 1.210 RESID 54 (L): 5.688 -0.050 -3.858 -2.174 -1.754 0.768 RESID 55 (K): 1.529 -0.131 -1.913 -2.328 -1.804 0.638 RESID 56 (S): -1.462 -0.094 -1.852 -2.311 -2.957 0.143 RESID 57 (A): 2.062 -0.072 -1.776 -2.338 -3.413 0.250 RESID 58 (A): -1.885 -0.288 -3.393 -2.318 -4.590 0.609 RESID 59 (G): -2.910 ----- -3.058 -2.408 ----- -0.212 RESID 60 (S): -0.941 -0.047 -2.715 -1.784 -2.221 -0.031 RESID 61 (I): -0.563 -0.206 -3.350 -1.784 -2.900 -0.167 RESID 62 (P): ----- -0.057 -2.228 -2.510 -2.341 ----- RESID 63 (K): -1.058 0.124 -3.317 -3.536 -3.372 0.111 RESID 64 (L): -1.522 -0.424 -2.431 -2.096 -2.283 -0.362 RESID 65 (N): -0.020 -0.116 -1.350 -3.119 -5.735 1.186 RESID 66 (T): -0.533 -0.170 -0.964 -2.930 -3.457 0.173 RESID 67 (N): 2.934 0.005 -2.481 -2.488 -2.941 -0.335 RESID 68 (N): 4.301 0.022 -0.889 -3.846 -5.291 -0.806 RESID 69 (A): 4.207 -0.205 -2.318 -1.322 -3.607 0.505 RESID 70 (A): -1.530 0.021 -1.929 -2.642 -3.587 0.198 RESID 71 (A): -2.930 -0.113 -4.049 -3.583 -1.516 0.199 RESID 72 (L): -4.795 0.191 -4.902 -1.847 -3.012 -0.346 RESID 73 (P): ----- -0.496 -2.900 -1.399 -2.866 ----- RESID 74 (G): -1.451 ----- -0.275 -2.661 ----- 0.466 RESID 75 (K): 1.800 -0.016 -2.644 -1.937 -1.972 0.238 RESID 76 (C): -1.820 0.481 -3.008 -10.277 5.243 0.161 RESID 77 (G): 1.860 ----- -2.422 -1.360 ----- -0.109 RESID 78 (V): -0.736 0.038 -3.601 -4.031 -1.100 0.682 RESID 79 (S): -4.652 -0.103 -3.030 -2.924 -2.106 -0.217 RESID 80 (I): -3.734 0.121 -1.709 -2.034 1.209 -0.245 RESID 81 (P): ----- 0.138 -4.256 -2.978 -4.666 ----- RESID 82 (Y): 0.390 -0.074 -4.021 -3.181 -2.198 -0.428 RESID 83 (K): -4.732 -0.013 -1.876 -4.042 -2.144 -0.119 RESID 84 (I): 3.509 -0.333 -4.098 -1.278 -3.656 0.884 RESID 85 (S): 0.390 -0.292 -3.023 -3.785 -4.641 -0.449 RESID 86 (T): 2.024 0.070 -3.106 -2.855 -3.089 0.254 RESID 87 (S): -1.376 0.100 -2.778 -3.317 -2.151 0.005 RESID 88 (T): 0.706 -0.471 7.323 -1.552 -1.986 -0.139 RESID 89 (N): 0.097 0.078 -2.314 -4.503 -3.517 0.030 RESID 90 (C): -0.341 -0.006 -3.110 -6.230 10.529 0.641 RESID 91 (N): -0.814 0.074 -2.662 -2.095 -2.549 -0.284 RESID 92 (T): -3.601 0.131 -3.401 -4.519 -3.098 -0.223 RESID 93 (V): 0.203 -0.396 -3.353 -2.668 -2.108 -0.553 RESID 94 (R): 2.339 0.055 -3.182 -3.134 -2.950 -0.407 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 83 Average Difference: 0.044 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 98 Average Difference: 0.000 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 3.125 ppm Count: 89 Average Difference: 2.468 +/- 1.928 ppm DATA CS_STAT_INFO CA RMS: 3.533 ppm Count: 93 Average Difference: 3.003 +/- 1.871 ppm DATA CS_STAT_INFO CB RMS: 3.826 ppm Count: 88 Average Difference: 1.946 +/- 3.313 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 83 Average Difference: -0.132 +/- 0.473 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 122.183 1.255 RESID 2 (L): HA 4.344 4.344 4.635 -0.291 RESID 2 (L): C 172.388 172.388 176.020 -3.632 RESID 2 (L): CA 52.560 52.560 54.910 -2.350 RESID 2 (L): CB 40.603 40.603 42.446 -1.843 RESID 2 (L): H 8.368 8.368 8.579 -0.211 RESID 3 (S): N 119.868 119.868 119.090 0.778 RESID 3 (S): HA 4.748 4.748 4.706 0.042 RESID 3 (S): C 173.163 173.163 175.549 -2.386 RESID 3 (S): CA 53.523 53.523 57.244 -3.721 RESID 3 (S): CB 62.412 62.412 65.644 -3.232 RESID 3 (S): H 8.550 8.550 8.246 0.304 RESID 4 (C): N 120.408 120.408 126.690 -6.282 RESID 4 (C): HA 4.586 4.586 4.330 0.256 RESID 4 (C): C 175.067 175.067 177.041 -1.974 RESID 4 (C): CA 52.166 52.166 61.042 -8.876 RESID 4 (C): CB 30.372 30.372 26.799 3.574 RESID 4 (C): H 9.222 9.222 9.051 0.171 RESID 5 (G): N 110.663 110.663 106.894 3.769 RESID 5 (G): C 174.023 174.023 175.349 -1.326 RESID 5 (G): CA 44.577 44.577 47.418 -2.841 RESID 5 (G): H 8.721 8.721 7.993 0.728 RESID 6 (T): N 118.884 118.884 115.357 3.527 RESID 6 (T): HA 4.031 4.031 4.521 -0.490 RESID 6 (T): C 172.782 172.782 176.508 -3.726 RESID 6 (T): CA 62.801 62.801 63.194 -0.393 RESID 6 (T): CB 65.896 65.896 69.645 -3.749 RESID 6 (T): H 7.676 7.676 7.717 -0.041 RESID 7 (V): N 120.789 120.789 124.463 -3.674 RESID 7 (V): HA 3.607 3.607 3.806 -0.199 RESID 7 (V): C 174.356 174.356 177.945 -3.589 RESID 7 (V): CA 63.774 63.774 66.790 -3.016 RESID 7 (V): CB 28.610 28.610 31.540 -2.930 RESID 7 (V): H 7.280 7.280 7.804 -0.524 RESID 8 (S): N 114.047 114.047 115.376 -1.329 RESID 8 (S): HA 3.858 3.858 4.113 -0.255 RESID 8 (S): C 173.948 173.948 175.855 -1.907 RESID 8 (S): CA 59.791 59.791 61.725 -1.935 RESID 8 (S): CB 59.242 59.242 63.051 -3.809 RESID 8 (S): H 8.501 8.501 8.149 0.352 RESID 9 (A): N 123.669 123.669 122.640 1.029 RESID 9 (A): HA 4.165 4.165 4.191 -0.026 RESID 9 (A): C 177.740 177.740 178.743 -1.003 RESID 9 (A): CA 52.218 52.218 54.366 -2.148 RESID 9 (A): CB 15.348 15.348 18.308 -2.960 RESID 9 (A): H 7.685 7.685 7.450 0.235 RESID 10 (D): N 118.653 118.653 117.704 0.949 RESID 10 (D): HA 4.414 4.414 4.626 -0.212 RESID 10 (D): C 173.327 173.327 177.396 -4.069 RESID 10 (D): CA 53.357 53.357 55.875 -2.518 RESID 10 (D): CB 35.579 35.579 40.987 -5.409 RESID 10 (D): H 8.161 8.161 8.168 -0.007 RESID 11 (L): N 115.104 115.104 119.281 -4.177 RESID 11 (L): HA 4.183 4.183 4.368 -0.185 RESID 11 (L): C 175.206 175.206 179.386 -4.180 RESID 11 (L): CA 51.360 51.360 55.314 -3.954 RESID 11 (L): CB 40.185 40.185 41.305 -1.120 RESID 11 (L): H 7.731 7.731 7.616 0.115 RESID 12 (A): N 124.133 124.133 123.948 0.185 RESID 12 (A): HA 4.309 4.309 4.108 0.201 RESID 12 (A): C 174.540 174.540 176.867 -2.327 RESID 12 (A): CA 54.075 54.075 56.844 -2.769 RESID 12 (A): CB 13.256 13.256 16.181 -2.925 RESID 12 (A): H 7.481 7.481 7.900 -0.419 RESID 13 (P): HA 4.674 4.674 4.461 0.213 RESID 13 (P): C 174.824 174.824 176.445 -1.621 RESID 13 (P): CA 61.982 61.982 64.368 -2.386 RESID 13 (P): CB 28.804 28.804 31.335 -2.531 RESID 14 (C): N 114.225 114.225 117.052 -2.827 RESID 14 (C): HA 4.722 4.722 4.815 -0.093 RESID 14 (C): C 172.376 172.376 176.484 -4.108 RESID 14 (C): CA 51.481 51.481 59.099 -7.618 RESID 14 (C): CB 39.508 39.508 27.585 11.923 RESID 14 (C): H 8.938 8.938 7.648 1.290 RESID 15 (V): N 122.488 122.488 122.809 -0.321 RESID 15 (V): HA 3.350 3.350 3.578 -0.228 RESID 15 (V): C 173.644 173.644 177.384 -3.740 RESID 15 (V): CA 66.608 66.608 67.404 -0.796 RESID 15 (V): CB 28.692 28.692 31.802 -3.110 RESID 15 (V): H 7.767 7.767 7.794 -0.027 RESID 16 (T): N 112.169 112.169 114.209 -2.040 RESID 16 (T): HA 4.012 4.012 3.951 0.061 RESID 16 (T): C 175.021 175.021 176.203 -1.182 RESID 16 (T): CA 63.879 63.879 66.244 -2.365 RESID 16 (T): CB 65.364 65.364 68.779 -3.415 RESID 16 (T): H 8.258 8.258 8.301 -0.043 RESID 17 (Y): N 124.563 124.563 121.864 2.699 RESID 17 (Y): HA 4.265 4.265 4.320 -0.055 RESID 17 (Y): C 174.326 174.326 178.094 -3.768 RESID 17 (Y): CA 58.001 58.001 60.205 -2.204 RESID 17 (Y): CB 35.252 35.252 38.100 -2.848 RESID 17 (Y): H 8.280 8.280 8.189 0.091 RESID 18 (L): N 119.213 119.213 119.304 -0.091 RESID 18 (L): HA 3.630 3.630 3.643 -0.013 RESID 18 (L): C 172.858 172.858 178.638 -5.780 RESID 18 (L): CA 54.171 54.171 57.386 -3.215 RESID 18 (L): CB 38.310 38.310 41.509 -3.199 RESID 18 (L): H 8.394 8.394 8.105 0.289 RESID 19 (Q): N 114.782 114.782 114.467 0.315 RESID 19 (Q): HA 4.582 4.582 4.331 0.251 RESID 19 (Q): C 172.754 172.754 175.729 -2.975 RESID 19 (Q): CA 52.320 52.320 55.675 -3.355 RESID 19 (Q): CB 27.954 27.954 29.702 -1.748 RESID 19 (Q): H 7.319 7.319 7.516 -0.197 RESID 20 (A): N 126.473 126.473 123.293 3.180 RESID 20 (A): HA 4.494 4.494 4.588 -0.094 RESID 20 (A): C 171.072 171.072 175.242 -4.170 RESID 20 (A): CA 48.862 48.862 49.980 -1.118 RESID 20 (A): CB 15.610 15.610 18.663 -3.053 RESID 20 (A): H 7.292 7.292 7.399 -0.107 RESID 21 (P): HA 4.440 4.440 4.450 -0.010 RESID 21 (P): C 174.052 174.052 177.160 -3.108 RESID 21 (P): CA 59.522 59.522 61.895 -2.373 RESID 21 (P): CB 29.853 29.853 32.459 -2.606 RESID 22 (N): N 117.448 117.448 117.911 -0.463 RESID 22 (N): HA 4.754 4.754 4.612 0.142 RESID 22 (N): C 173.299 173.299 175.824 -2.525 RESID 22 (N): CA 51.478 51.478 55.370 -3.892 RESID 22 (N): CB 35.291 35.291 38.118 -2.827 RESID 22 (N): H 8.466 8.466 8.784 -0.318 RESID 23 (N): N 113.171 113.171 116.000 -2.829 RESID 23 (N): HA 4.555 4.555 4.633 -0.078 RESID 23 (N): C 172.210 172.210 175.261 -3.051 RESID 23 (N): CA 50.626 50.626 53.547 -2.921 RESID 23 (N): CB 34.278 34.278 38.332 -4.054 RESID 23 (N): H 8.187 8.187 8.190 -0.003 RESID 24 (A): N 122.578 122.578 122.232 0.346 RESID 24 (A): HA 4.394 4.394 4.485 -0.091 RESID 24 (A): C 173.708 173.708 176.452 -2.744 RESID 24 (A): CA 49.696 49.696 52.076 -2.380 RESID 24 (A): CB 18.288 18.288 19.950 -1.662 RESID 24 (A): H 7.381 7.381 7.527 -0.146 RESID 25 (S): N 115.237 115.237 114.901 0.336 RESID 25 (S): HA 4.922 4.922 4.593 0.329 RESID 25 (S): C 181.107 181.107 172.224 8.883 RESID 25 (S): CA 53.033 53.033 55.754 -2.721 RESID 25 (S): CB 61.549 61.549 64.515 -2.966 RESID 25 (S): H 8.649 8.649 8.162 0.487 RESID 26 (P): HA 4.014 4.014 4.280 -0.266 RESID 26 (P): CA 57.292 57.292 60.906 -3.614 RESID 26 (P): CB 27.450 27.450 30.843 -3.393 RESID 27 (P): HA 4.881 4.881 4.769 0.112 RESID 27 (P): CA 58.500 58.500 60.579 -2.079 RESID 27 (P): CB 28.489 28.489 31.731 -3.242 RESID 28 (P): HA 4.421 4.421 4.279 0.142 RESID 28 (P): CA 64.505 64.505 66.493 -1.988 RESID 28 (P): CB 26.217 26.217 29.751 -3.534 RESID 29 (P): HA 4.477 4.477 4.291 0.186 RESID 29 (P): C 177.330 177.330 178.691 -1.361 RESID 29 (P): CA 62.883 62.883 65.503 -2.620 RESID 29 (P): CB 28.301 28.301 31.210 -2.909 RESID 30 (C): N 114.694 114.694 116.986 -2.292 RESID 30 (C): HA 4.456 4.456 4.255 0.201 RESID 30 (C): C 172.260 172.260 176.620 -4.360 RESID 30 (C): CA 55.585 55.585 61.696 -6.111 RESID 30 (C): CB 34.602 34.602 26.105 8.497 RESID 30 (C): H 7.637 7.637 7.647 -0.010 RESID 31 (C): N 116.335 116.335 120.145 -3.810 RESID 31 (C): HA 4.607 4.607 4.125 0.482 RESID 31 (C): C 174.401 174.401 177.074 -2.673 RESID 31 (C): CA 51.858 51.858 62.413 -10.555 RESID 31 (C): CB 29.979 29.979 25.571 4.408 RESID 31 (C): H 7.083 7.083 7.799 -0.716 RESID 32 (A): N 121.738 121.738 121.699 0.039 RESID 32 (A): HA 4.070 4.070 3.974 0.096 RESID 32 (A): C 177.730 177.730 179.434 -1.704 RESID 32 (A): CA 52.557 52.557 55.226 -2.669 RESID 32 (A): CB 15.204 15.204 17.963 -2.759 RESID 32 (A): H 8.481 8.481 7.915 0.566 RESID 33 (G): N 108.715 108.715 106.650 2.065 RESID 33 (G): C 172.825 172.825 176.165 -3.340 RESID 33 (G): CA 44.748 44.748 47.185 -2.438 RESID 33 (G): H 7.683 7.683 7.884 -0.201 RESID 34 (V): N 121.079 121.079 121.312 -0.233 RESID 34 (V): HA 3.489 3.489 3.707 -0.218 RESID 34 (V): C 174.764 174.764 178.520 -3.756 RESID 34 (V): CA 63.930 63.930 66.198 -2.268 RESID 34 (V): CB 29.037 29.037 31.633 -2.595 RESID 34 (V): H 8.085 8.085 7.499 0.586 RESID 35 (K): N 117.845 117.845 119.277 -1.432 RESID 35 (K): HA 3.814 3.814 4.053 -0.239 RESID 35 (K): C 176.677 176.677 178.806 -2.129 RESID 35 (K): CA 57.849 57.849 59.219 -1.371 RESID 35 (K): CB 29.635 29.635 31.900 -2.265 RESID 35 (K): H 8.089 8.089 7.556 0.533 RESID 36 (K): N 120.507 120.507 120.727 -0.220 RESID 36 (K): HA 3.946 3.946 4.038 -0.092 RESID 36 (K): C 176.481 176.481 178.225 -1.744 RESID 36 (K): CA 56.889 56.889 58.821 -1.932 RESID 36 (K): CB 29.999 29.999 32.235 -2.236 RESID 36 (K): H 7.940 7.940 7.691 0.249 RESID 37 (L): N 121.929 121.929 120.183 1.746 RESID 37 (L): HA 4.012 4.012 3.893 0.119 RESID 37 (L): C 175.490 175.490 178.428 -2.938 RESID 37 (L): CA 55.567 55.567 57.499 -1.932 RESID 37 (L): CB 38.621 38.621 41.776 -3.155 RESID 37 (L): H 7.882 7.882 7.442 0.440 RESID 38 (L): N 117.061 117.061 119.132 -2.071 RESID 38 (L): HA 4.050 4.050 3.947 0.103 RESID 38 (L): C 177.275 177.275 177.805 -0.530 RESID 38 (L): CA 54.535 54.535 57.775 -3.240 RESID 38 (L): CB 38.448 38.448 41.713 -3.265 RESID 38 (L): H 7.812 7.812 7.874 -0.062 RESID 39 (A): N 119.986 119.986 118.077 1.909 RESID 39 (A): HA 4.105 4.105 4.243 -0.138 RESID 39 (A): C 175.721 175.721 177.785 -2.064 RESID 39 (A): CA 50.910 50.910 52.684 -1.774 RESID 39 (A): CB 15.545 15.545 19.092 -3.547 RESID 39 (A): H 7.914 7.914 7.672 0.242 RESID 40 (A): N 118.015 118.015 121.849 -3.834 RESID 40 (A): HA 4.266 4.266 4.233 0.033 RESID 40 (A): C 174.416 174.416 177.816 -3.400 RESID 40 (A): CA 49.886 49.886 52.099 -2.213 RESID 40 (A): CB 16.330 16.330 19.822 -3.492 RESID 40 (A): H 7.302 7.302 7.302 -0.000 RESID 41 (A): N 122.389 122.389 121.156 1.233 RESID 41 (A): HA 4.605 4.605 4.240 0.365 RESID 41 (A): C 172.709 172.709 177.262 -4.553 RESID 41 (A): CA 47.917 47.917 52.438 -4.521 RESID 41 (A): CB 15.072 15.072 19.911 -4.839 RESID 41 (A): H 7.304 7.304 7.905 -0.601 RESID 42 (T): N 113.142 113.142 111.779 1.363 RESID 42 (T): HA 4.422 4.422 4.353 0.069 RESID 42 (T): C 172.086 172.086 174.685 -2.599 RESID 42 (T): CA 59.772 59.772 62.474 -2.703 RESID 42 (T): CB 66.992 66.992 69.577 -2.585 RESID 42 (T): H 8.663 8.663 8.165 0.498 RESID 43 (T): N 111.501 111.501 110.651 0.850 RESID 43 (T): HA 4.704 4.704 4.588 0.116 RESID 43 (T): C 172.283 172.283 174.548 -2.265 RESID 43 (T): CA 56.869 56.869 59.154 -2.285 RESID 43 (T): CB 69.211 69.211 71.386 -2.175 RESID 43 (T): H 7.705 7.705 7.405 0.300 RESID 44 (T): N 119.157 119.157 115.311 3.846 RESID 44 (T): HA 3.861 3.861 4.269 -0.408 RESID 44 (T): CA 66.420 66.420 66.639 -0.219 RESID 44 (T): CB 63.702 63.702 66.943 -3.241 RESID 44 (T): H 9.305 9.305 8.449 0.856 RESID 45 (P): HA 4.345 4.345 4.709 -0.364 RESID 45 (P): C 177.238 177.238 178.314 -1.076 RESID 45 (P): CA 63.192 63.192 65.297 -2.106 RESID 45 (P): CB 28.232 28.232 31.559 -3.327 RESID 46 (D): N 117.412 117.412 120.424 -3.012 RESID 46 (D): HA 4.571 4.571 4.440 0.131 RESID 46 (D): C 175.358 175.358 177.556 -2.198 RESID 46 (D): CA 54.436 54.436 56.835 -2.399 RESID 46 (D): CB 37.884 37.884 40.433 -2.549 RESID 46 (D): H 7.238 7.238 8.204 -0.966 RESID 47 (R): N 122.342 122.342 118.566 3.776 RESID 47 (R): HA 3.754 3.754 4.087 -0.333 RESID 47 (R): C 176.688 176.688 178.670 -1.982 RESID 47 (R): CA 57.351 57.351 58.570 -1.219 RESID 47 (R): CB 26.606 26.606 29.186 -2.580 RESID 47 (R): H 8.383 8.383 7.551 0.832 RESID 48 (Q): N 120.813 120.813 119.209 1.604 RESID 48 (Q): HA 3.650 3.650 4.021 -0.371 RESID 48 (Q): C 175.354 175.354 177.422 -2.068 RESID 48 (Q): CA 56.742 56.742 58.712 -1.970 RESID 48 (Q): CB 25.406 25.406 28.569 -3.163 RESID 48 (Q): H 8.176 8.176 7.760 0.416 RESID 49 (A): N 122.476 122.476 121.325 1.151 RESID 49 (A): HA 4.224 4.224 3.988 0.236 RESID 49 (A): C 177.581 177.581 179.026 -1.445 RESID 49 (A): CA 52.410 52.410 54.717 -2.307 RESID 49 (A): CB 15.305 15.305 18.052 -2.747 RESID 49 (A): H 8.079 8.079 7.573 0.506 RESID 50 (A): N 121.104 121.104 120.250 0.854 RESID 50 (A): HA 3.686 3.686 3.923 -0.237 RESID 50 (A): C 175.478 175.478 178.335 -2.857 RESID 50 (A): CA 53.344 53.344 55.409 -2.065 RESID 50 (A): CB 14.032 14.032 18.176 -4.144 RESID 50 (A): H 8.494 8.494 7.610 0.884 RESID 51 (C): N 117.063 117.063 115.368 1.695 RESID 51 (C): HA 4.091 4.091 4.134 -0.043 RESID 51 (C): C 173.692 173.692 176.140 -2.448 RESID 51 (C): CA 57.660 57.660 60.323 -2.663 RESID 51 (C): CB 34.278 34.278 25.233 9.045 RESID 51 (C): H 7.466 7.466 7.954 -0.488 RESID 52 (N): N 120.867 120.867 117.598 3.269 RESID 52 (N): HA 4.403 4.403 4.584 -0.181 RESID 52 (N): C 176.290 176.290 176.922 -0.632 RESID 52 (N): CA 54.177 54.177 55.880 -1.704 RESID 52 (N): CB 36.302 36.302 38.294 -1.992 RESID 52 (N): H 8.164 8.164 7.350 0.814 RESID 53 (C): N 119.542 119.542 121.351 -1.809 RESID 53 (C): HA 4.543 4.543 4.226 0.317 RESID 53 (C): C 175.294 175.294 176.842 -1.548 RESID 53 (C): CA 53.637 53.637 61.728 -8.091 RESID 53 (C): CB 34.302 34.302 26.095 8.207 RESID 53 (C): H 8.974 8.974 7.807 1.167 RESID 54 (L): N 124.510 124.510 118.529 5.981 RESID 54 (L): HA 3.964 3.964 3.982 -0.018 RESID 54 (L): C 175.082 175.082 179.134 -4.052 RESID 54 (L): CA 55.725 55.725 58.187 -2.462 RESID 54 (L): CB 39.035 39.035 40.912 -1.877 RESID 54 (L): H 8.794 8.794 7.985 0.809 RESID 55 (K): N 120.615 120.615 119.089 1.526 RESID 55 (K): HA 3.929 3.929 4.055 -0.126 RESID 55 (K): C 176.860 176.860 178.810 -1.950 RESID 55 (K): CA 57.089 57.089 59.400 -2.311 RESID 55 (K): CB 30.420 30.420 32.197 -1.777 RESID 55 (K): H 8.119 8.119 7.497 0.622 RESID 56 (S): N 113.653 113.653 115.218 -1.565 RESID 56 (S): HA 4.202 4.202 4.275 -0.073 RESID 56 (S): C 175.009 175.009 176.881 -1.872 RESID 56 (S): CA 58.397 58.397 60.991 -2.594 RESID 56 (S): CB 60.063 60.063 63.036 -2.973 RESID 56 (S): H 7.746 7.746 7.610 0.136 RESID 57 (A): N 125.184 125.184 122.783 2.401 RESID 57 (A): HA 4.073 4.073 4.070 0.003 RESID 57 (A): C 177.735 177.735 179.440 -1.705 RESID 57 (A): CA 52.222 52.222 54.643 -2.421 RESID 57 (A): CB 14.710 14.710 18.220 -3.510 RESID 57 (A): H 8.370 8.370 8.117 0.253 RESID 58 (A): N 119.288 119.288 120.800 -1.512 RESID 58 (A): HA 3.873 3.873 4.199 -0.326 RESID 58 (A): C 176.201 176.201 179.527 -3.326 RESID 58 (A): CA 52.154 52.154 54.377 -2.223 RESID 58 (A): CB 13.944 13.944 18.610 -4.666 RESID 58 (A): H 8.355 8.355 7.708 0.647 RESID 59 (G): N 101.896 101.896 104.946 -3.050 RESID 59 (G): C 171.619 171.619 174.487 -2.868 RESID 59 (G): CA 43.245 43.245 45.684 -2.439 RESID 59 (G): H 7.613 7.613 7.974 -0.361 RESID 60 (S): N 114.297 114.297 115.306 -1.009 RESID 60 (S): HA 4.548 4.548 4.555 -0.007 RESID 60 (S): C 171.232 171.232 173.976 -2.744 RESID 60 (S): CA 55.817 55.817 57.649 -1.832 RESID 60 (S): CB 61.793 61.793 64.226 -2.433 RESID 60 (S): H 7.570 7.570 7.572 -0.002 RESID 61 (I): N 125.096 125.096 125.440 -0.344 RESID 61 (I): HA 4.272 4.272 4.465 -0.193 RESID 61 (I): C 170.966 170.966 174.281 -3.315 RESID 61 (I): CA 56.364 56.364 58.287 -1.923 RESID 61 (I): CB 36.307 36.307 39.158 -2.851 RESID 61 (I): H 7.222 7.222 7.418 -0.196 RESID 62 (P): HA 4.317 4.317 4.385 -0.068 RESID 62 (P): C 173.935 173.935 176.411 -2.476 RESID 62 (P): CA 60.634 60.634 63.114 -2.480 RESID 62 (P): CB 29.399 29.399 31.900 -2.501 RESID 63 (K): N 115.837 115.837 118.087 -2.250 RESID 63 (K): HA 3.916 3.916 3.840 0.076 RESID 63 (K): C 172.800 172.800 176.136 -3.336 RESID 63 (K): CA 53.303 53.303 56.804 -3.501 RESID 63 (K): CB 26.973 26.973 31.367 -4.394 RESID 63 (K): H 8.584 8.584 8.476 0.108 RESID 64 (L): N 118.672 118.672 120.019 -1.347 RESID 64 (L): HA 3.625 3.625 4.032 -0.407 RESID 64 (L): C 173.690 173.690 176.037 -2.347 RESID 64 (L): CA 53.929 53.929 55.754 -1.825 RESID 64 (L): CB 39.878 39.878 42.094 -2.216 RESID 64 (L): H 7.116 7.116 7.467 -0.351 RESID 65 (N): N 125.562 125.562 127.073 -1.511 RESID 65 (N): HA 4.879 4.879 4.881 -0.002 RESID 65 (N): C 174.338 174.338 176.170 -1.832 RESID 65 (N): CA 48.862 48.862 51.378 -2.516 RESID 65 (N): CB 34.238 34.238 38.442 -4.204 RESID 65 (N): H 9.348 9.348 8.309 1.039 RESID 66 (T): N 118.448 118.448 118.829 -0.381 RESID 66 (T): HA 3.840 3.840 3.865 -0.025 RESID 66 (T): C 174.820 174.820 176.087 -1.267 RESID 66 (T): CA 62.576 62.576 65.985 -3.409 RESID 66 (T): CB 65.348 65.348 68.553 -3.205 RESID 66 (T): H 8.735 8.735 8.177 0.558 RESID 67 (N): N 121.545 121.545 119.639 1.906 RESID 67 (N): HA 4.460 4.460 4.450 0.010 RESID 67 (N): C 174.825 174.825 178.152 -3.327 RESID 67 (N): CA 53.781 53.781 55.946 -2.165 RESID 67 (N): CB 35.495 35.495 38.544 -3.049 RESID 67 (N): H 8.229 8.229 7.911 0.318 RESID 68 (N): N 122.399 122.399 118.748 3.651 RESID 68 (N): HA 4.463 4.463 4.456 0.007 RESID 68 (N): C 175.357 175.357 176.759 -1.402 RESID 68 (N): CA 52.009 52.009 55.614 -3.605 RESID 68 (N): CB 32.853 32.853 37.931 -5.078 RESID 68 (N): H 7.153 7.153 7.885 -0.732 RESID 69 (A): N 123.588 123.588 121.485 2.103 RESID 69 (A): HA 3.930 3.930 4.245 -0.315 RESID 69 (A): C 175.919 175.919 178.015 -2.096 RESID 69 (A): CA 53.087 53.087 54.320 -1.233 RESID 69 (A): CB 14.867 14.867 18.257 -3.390 RESID 69 (A): H 7.942 7.942 7.432 0.510 RESID 70 (A): N 117.736 117.736 119.983 -2.247 RESID 70 (A): HA 4.250 4.250 4.140 0.110 RESID 70 (A): C 176.704 176.704 178.562 -1.858 RESID 70 (A): CA 51.706 51.706 54.232 -2.526 RESID 70 (A): CB 15.507 15.507 19.382 -3.875 RESID 70 (A): H 7.574 7.574 7.394 0.180 RESID 71 (A): N 117.858 117.858 120.897 -3.039 RESID 71 (A): HA 4.321 4.321 4.371 -0.050 RESID 71 (A): C 175.190 175.190 179.305 -4.115 RESID 71 (A): CA 50.142 50.142 53.702 -3.560 RESID 71 (A): CB 16.908 16.908 18.352 -1.444 RESID 71 (A): H 7.676 7.676 7.417 0.259 RESID 72 (L): N 117.566 117.566 121.624 -4.058 RESID 72 (L): HA 4.097 4.097 4.208 -0.111 RESID 72 (L): C 170.406 170.406 175.585 -5.179 RESID 72 (L): CA 57.688 57.688 60.181 -2.493 RESID 72 (L): CB 36.632 36.632 40.218 -3.586 RESID 72 (L): H 7.494 7.494 7.784 -0.290 RESID 73 (P): HA 3.793 3.793 4.321 -0.528 RESID 73 (P): C 176.416 176.416 179.030 -2.614 RESID 73 (P): CA 64.431 64.431 65.701 -1.270 RESID 73 (P): CB 27.928 27.928 30.916 -2.988 RESID 74 (G): N 106.170 106.170 107.201 -1.031 RESID 74 (G): C 176.081 176.081 177.246 -1.165 RESID 74 (G): CA 44.577 44.577 47.161 -2.584 RESID 74 (G): H 8.374 8.374 7.915 0.459 RESID 75 (K): N 121.379 121.379 119.897 1.482 RESID 75 (K): HA 4.162 4.162 4.260 -0.098 RESID 75 (K): C 175.735 175.735 177.138 -1.403 RESID 75 (K): CA 56.053 56.053 57.927 -1.874 RESID 75 (K): CB 30.087 30.087 32.235 -2.148 RESID 75 (K): H 8.417 8.417 8.441 -0.024 RESID 76 (C): N 115.021 115.021 117.343 -2.322 RESID 76 (C): HA 4.895 4.895 4.437 0.458 RESID 76 (C): C 172.300 172.300 174.859 -2.559 RESID 76 (C): CA 49.730 49.730 58.949 -9.219 RESID 76 (C): CB 32.817 32.817 27.022 5.795 RESID 76 (C): H 7.756 7.756 7.611 0.145 RESID 77 (G): N 109.352 109.352 108.169 1.183 RESID 77 (G): C 171.753 171.753 174.263 -2.510 RESID 77 (G): CA 43.794 43.794 45.898 -2.104 RESID 77 (G): H 7.894 7.894 7.680 0.214 RESID 78 (V): N 115.528 115.528 117.147 -1.619 RESID 78 (V): HA 4.491 4.491 4.489 0.002 RESID 78 (V): C 171.256 171.256 175.033 -3.777 RESID 78 (V): CA 56.800 56.800 60.068 -3.268 RESID 78 (V): CB 31.741 31.741 32.854 -1.113 RESID 78 (V): H 8.137 8.137 7.457 0.680 RESID 79 (S): N 116.418 116.418 120.924 -4.506 RESID 79 (S): HA 4.583 4.583 4.690 -0.107 RESID 79 (S): C 170.681 170.681 173.332 -2.651 RESID 79 (S): CA 54.258 54.258 57.563 -3.305 RESID 79 (S): CB 61.468 61.468 63.997 -2.529 RESID 79 (S): H 8.124 8.124 8.394 -0.270 RESID 80 (I): N 120.257 120.257 121.459 -1.202 RESID 80 (I): HA 4.639 4.639 4.495 0.144 RESID 80 (I): C 172.830 172.830 174.270 -1.440 RESID 80 (I): CA 55.333 55.333 58.249 -2.916 RESID 80 (I): CB 38.093 38.093 38.322 -0.229 RESID 80 (I): H 8.089 8.089 8.069 0.020 RESID 81 (P): HA 4.547 4.547 4.324 0.223 RESID 81 (P): C 171.325 171.325 175.832 -4.507 RESID 81 (P): CA 60.903 60.903 64.116 -3.213 RESID 81 (P): CB 27.693 27.693 32.302 -4.609 RESID 82 (Y): N 115.259 115.259 115.205 0.054 RESID 82 (Y): HA 4.732 4.732 4.748 -0.016 RESID 82 (Y): C 170.187 170.187 174.777 -4.590 RESID 82 (Y): CA 51.930 51.930 54.774 -2.844 RESID 82 (Y): CB 37.275 37.275 40.227 -2.952 RESID 82 (Y): H 6.642 6.642 7.294 -0.652 RESID 83 (K): N 116.992 116.992 122.791 -5.799 RESID 83 (K): HA 4.464 4.464 4.394 0.070 RESID 83 (K): C 174.342 174.342 175.669 -1.327 RESID 83 (K): CA 51.653 51.653 55.158 -3.505 RESID 83 (K): CB 31.513 31.513 33.422 -1.909 RESID 83 (K): H 8.301 8.301 8.370 -0.069 RESID 84 (I): N 126.906 126.906 120.388 6.518 RESID 84 (I): HA 3.913 3.913 4.465 -0.552 RESID 84 (I): C 170.945 170.945 174.960 -4.015 RESID 84 (I): CA 59.761 59.761 60.530 -0.769 RESID 84 (I): CB 33.534 33.534 36.309 -2.775 RESID 84 (I): H 9.304 9.304 8.440 0.864 RESID 85 (S): N 120.246 120.246 122.502 -2.256 RESID 85 (S): HA 4.563 4.563 4.892 -0.329 RESID 85 (S): C 171.695 171.695 175.135 -3.440 RESID 85 (S): CA 53.394 53.394 56.788 -3.394 RESID 85 (S): CB 61.638 61.638 66.421 -4.784 RESID 85 (S): H 7.256 7.256 8.070 -0.814 RESID 86 (T): N 115.458 115.458 114.372 1.086 RESID 86 (T): HA 4.147 4.147 4.229 -0.082 RESID 86 (T): C 172.663 172.663 175.374 -2.711 RESID 86 (T): CA 61.527 61.527 64.967 -3.440 RESID 86 (T): CB 65.858 65.858 68.890 -3.032 RESID 86 (T): H 8.819 8.819 8.349 0.470 RESID 87 (S): N 114.029 114.029 116.065 -2.036 RESID 87 (S): HA 4.524 4.524 4.634 -0.110 RESID 87 (S): C 172.010 172.010 173.893 -1.883 RESID 87 (S): CA 55.408 55.408 57.485 -2.077 RESID 87 (S): CB 61.144 61.144 63.417 -2.273 RESID 87 (S): H 8.239 8.239 7.813 0.426 RESID 88 (T): N 120.831 120.831 118.061 2.770 RESID 88 (T): HA 3.808 3.808 4.347 -0.539 RESID 88 (T): C 181.273 181.273 174.175 7.098 RESID 88 (T): CA 61.409 61.409 63.661 -2.252 RESID 88 (T): CB 67.556 67.556 69.825 -2.269 RESID 88 (T): H 7.142 7.142 7.333 -0.191 RESID 89 (N): N 124.818 124.818 124.237 0.581 RESID 89 (N): HA 4.819 4.819 4.851 -0.032 RESID 89 (N): C 173.325 173.325 176.174 -2.849 RESID 89 (N): CA 48.483 48.483 52.612 -4.129 RESID 89 (N): CB 34.958 34.958 37.846 -2.889 RESID 89 (N): H 8.754 8.754 8.694 0.060 RESID 90 (C): N 123.361 123.361 119.471 3.890 RESID 90 (C): HA 4.174 4.174 4.339 -0.165 RESID 90 (C): C 172.573 172.573 175.862 -3.289 RESID 90 (C): CA 54.158 54.158 59.819 -5.662 RESID 90 (C): CB 36.687 36.687 26.447 10.241 RESID 90 (C): H 8.790 8.790 7.673 1.117 RESID 91 (N): N 115.199 115.199 116.717 -1.518 RESID 91 (N): HA 4.578 4.578 4.598 -0.020 RESID 91 (N): C 173.584 173.584 176.395 -2.811 RESID 91 (N): CA 52.264 52.264 54.717 -2.453 RESID 91 (N): CB 35.690 35.690 37.960 -2.270 RESID 91 (N): H 8.320 8.320 8.651 -0.331 RESID 92 (T): N 107.497 107.497 109.550 -2.053 RESID 92 (T): HA 4.388 4.388 4.360 0.028 RESID 92 (T): C 171.702 171.702 175.276 -3.574 RESID 92 (T): CA 58.280 58.280 61.973 -3.693 RESID 92 (T): CB 66.107 66.107 70.215 -4.108 RESID 92 (T): H 7.338 7.338 7.348 -0.010 RESID 93 (V): N 123.151 123.151 122.750 0.401 RESID 93 (V): HA 3.667 3.667 3.892 -0.225 RESID 93 (V): C 172.207 172.207 176.126 -3.919 RESID 93 (V): CA 59.846 59.846 63.278 -3.432 RESID 93 (V): CB 29.999 29.999 32.220 -2.221 RESID 93 (V): H 6.806 6.806 7.256 -0.450 RESID 94 (R): N 127.129 127.129 127.914 -0.785 RESID 94 (R): HA 4.339 4.339 4.137 0.202 RESID 94 (R): C 171.859 171.859 176.193 -4.334 RESID 94 (R): CA 52.395 52.395 56.066 -3.671 RESID 94 (R): CB 26.973 26.973 29.386 -2.413 RESID 94 (R): H 8.201 8.201 8.477 -0.276 N HA C CA CB H RESID 3 (S): 0.778 0.042 -2.386 -3.721 -3.232 0.304 RESID 4 (C): -6.282 0.256 -1.974 -8.876 3.574 0.171 RESID 5 (G): 3.769 ----- -1.326 -2.841 ----- 0.728 RESID 6 (T): 3.527 -0.490 -3.726 -0.393 -3.749 -0.041 RESID 7 (V): -3.674 -0.199 -3.589 -3.016 -2.930 -0.524 RESID 8 (S): -1.329 -0.255 -1.907 -1.935 -3.809 0.352 RESID 9 (A): 1.029 -0.026 -1.003 -2.148 -2.960 0.235 RESID 10 (D): 0.949 -0.212 -4.069 -2.518 -5.409 -0.007 RESID 11 (L): -4.177 -0.185 -4.180 -3.954 -1.120 0.115 RESID 12 (A): 0.185 0.201 -2.327 -2.769 -2.925 -0.419 RESID 13 (P): ----- 0.213 -1.621 -2.386 -2.531 ----- RESID 14 (C): -2.827 -0.093 -4.108 -7.618 11.923 1.290 RESID 15 (V): -0.321 -0.228 -3.740 -0.796 -3.110 -0.027 RESID 16 (T): -2.040 0.061 -1.182 -2.365 -3.415 -0.043 RESID 17 (Y): 2.699 -0.055 -3.768 -2.204 -2.848 0.091 RESID 18 (L): -0.091 -0.013 -5.780 -3.215 -3.199 0.289 RESID 19 (Q): 0.315 0.251 -2.975 -3.355 -1.748 -0.197 RESID 20 (A): 3.180 -0.094 -4.170 -1.118 -3.053 -0.107 RESID 21 (P): ----- -0.010 -3.108 -2.373 -2.606 ----- RESID 22 (N): -0.463 0.142 -2.525 -3.892 -2.827 -0.318 RESID 23 (N): -2.829 -0.078 -3.051 -2.921 -4.054 -0.003 RESID 24 (A): 0.346 -0.091 -2.744 -2.380 -1.662 -0.146 RESID 25 (S): 0.336 0.329 8.883 -2.721 -2.966 0.487 RESID 26 (P): ----- -0.266 ----- -3.614 -3.393 ----- RESID 27 (P): ----- 0.112 ----- -2.079 -3.242 ----- RESID 28 (P): ----- 0.142 ----- -1.988 -3.534 ----- RESID 29 (P): ----- 0.186 -1.361 -2.620 -2.909 ----- RESID 30 (C): -2.292 0.201 -4.360 -6.111 8.497 -0.010 RESID 31 (C): -3.810 0.482 -2.673 -10.555 4.408 -0.716 RESID 32 (A): 0.039 0.096 -1.704 -2.669 -2.759 0.566 RESID 33 (G): 2.065 ----- -3.340 -2.438 ----- -0.201 RESID 34 (V): -0.233 -0.218 -3.756 -2.268 -2.595 0.586 RESID 35 (K): -1.432 -0.239 -2.129 -1.371 -2.265 0.533 RESID 36 (K): -0.220 -0.092 -1.744 -1.932 -2.236 0.249 RESID 37 (L): 1.746 0.119 -2.938 -1.932 -3.155 0.440 RESID 38 (L): -2.071 0.103 -0.530 -3.240 -3.265 -0.062 RESID 39 (A): 1.909 -0.138 -2.064 -1.774 -3.547 0.242 RESID 40 (A): -3.834 0.033 -3.400 -2.213 -3.492 -0.000 RESID 41 (A): 1.233 0.365 -4.553 -4.521 -4.839 -0.601 RESID 42 (T): 1.363 0.069 -2.599 -2.703 -2.585 0.498 RESID 43 (T): 0.850 0.116 -2.265 -2.285 -2.175 0.300 RESID 44 (T): 3.846 -0.408 ----- -0.219 -3.241 0.856 RESID 45 (P): ----- -0.364 -1.076 -2.106 -3.327 ----- RESID 46 (D): -3.012 0.131 -2.198 -2.399 -2.549 -0.966 RESID 47 (R): 3.776 -0.333 -1.982 -1.219 -2.580 0.832 RESID 48 (Q): 1.604 -0.371 -2.068 -1.970 -3.163 0.416 RESID 49 (A): 1.151 0.236 -1.445 -2.307 -2.747 0.506 RESID 50 (A): 0.854 -0.237 -2.857 -2.065 -4.144 0.884 RESID 51 (C): 1.695 -0.043 -2.448 -2.663 9.045 -0.488 RESID 52 (N): 3.269 -0.181 -0.632 -1.704 -1.992 0.814 RESID 53 (C): -1.809 0.317 -1.548 -8.091 8.207 1.167 RESID 54 (L): 5.981 -0.018 -4.052 -2.462 -1.877 0.809 RESID 55 (K): 1.526 -0.126 -1.950 -2.311 -1.777 0.622 RESID 56 (S): -1.565 -0.073 -1.872 -2.594 -2.973 0.136 RESID 57 (A): 2.401 0.003 -1.705 -2.421 -3.510 0.253 RESID 58 (A): -1.512 -0.326 -3.326 -2.223 -4.666 0.647 RESID 59 (G): -3.050 ----- -2.868 -2.439 ----- -0.361 RESID 60 (S): -1.009 -0.007 -2.744 -1.832 -2.433 -0.002 RESID 61 (I): -0.344 -0.193 -3.315 -1.923 -2.851 -0.196 RESID 62 (P): ----- -0.068 -2.476 -2.480 -2.501 ----- RESID 63 (K): -2.250 0.076 -3.336 -3.501 -4.394 0.108 RESID 64 (L): -1.347 -0.407 -2.347 -1.825 -2.216 -0.351 RESID 65 (N): -1.511 -0.002 -1.832 -2.516 -4.204 1.039 RESID 66 (T): -0.381 -0.025 -1.267 -3.409 -3.205 0.558 RESID 67 (N): 1.906 0.010 -3.327 -2.165 -3.049 0.318 RESID 68 (N): 3.651 0.007 -1.402 -3.605 -5.078 -0.732 RESID 69 (A): 2.103 -0.315 -2.096 -1.233 -3.390 0.510 RESID 70 (A): -2.247 0.110 -1.858 -2.526 -3.875 0.180 RESID 71 (A): -3.039 -0.050 -4.115 -3.560 -1.444 0.259 RESID 72 (L): -4.058 -0.111 -5.179 -2.493 -3.586 -0.290 RESID 73 (P): ----- -0.528 -2.614 -1.270 -2.988 ----- RESID 74 (G): -1.031 ----- -1.165 -2.584 ----- 0.459 RESID 75 (K): 1.482 -0.098 -1.403 -1.874 -2.148 -0.024 RESID 76 (C): -2.322 0.458 -2.559 -9.219 5.795 0.145 RESID 77 (G): 1.183 ----- -2.510 -2.104 ----- 0.214 RESID 78 (V): -1.619 0.002 -3.777 -3.268 -1.113 0.680 RESID 79 (S): -4.506 -0.107 -2.651 -3.305 -2.529 -0.270 RESID 80 (I): -1.202 0.144 -1.440 -2.916 -0.229 0.020 RESID 81 (P): ----- 0.223 -4.507 -3.213 -4.609 ----- RESID 82 (Y): 0.054 -0.016 -4.590 -2.844 -2.952 -0.652 RESID 83 (K): -5.799 0.070 -1.327 -3.505 -1.909 -0.069 RESID 84 (I): 6.518 -0.552 -4.015 -0.769 -2.775 0.864 RESID 85 (S): -2.256 -0.329 -3.440 -3.394 -4.784 -0.814 RESID 86 (T): 1.086 -0.082 -2.711 -3.440 -3.032 0.470 RESID 87 (S): -2.036 -0.110 -1.883 -2.077 -2.273 0.426 RESID 88 (T): 2.770 -0.539 7.098 -2.252 -2.269 -0.191 RESID 89 (N): 0.581 -0.032 -2.849 -4.129 -2.889 0.060 RESID 90 (C): 3.890 -0.165 -3.289 -5.662 10.241 1.117 RESID 91 (N): -1.518 -0.020 -2.811 -2.453 -2.270 -0.331 RESID 92 (T): -2.053 0.028 -3.574 -3.693 -4.108 -0.010 RESID 93 (V): 0.401 -0.225 -3.919 -3.432 -2.221 -0.450 RESID 94 (R): -0.785 0.202 -4.334 -3.671 -2.413 -0.276 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 83 Average Difference: 0.131 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 98 Average Difference: 0.017 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 3.144 ppm Count: 89 Average Difference: 2.483 +/- 1.939 ppm DATA CS_STAT_INFO CA RMS: 3.385 ppm Count: 93 Average Difference: 2.919 +/- 1.723 ppm DATA CS_STAT_INFO CB RMS: 3.844 ppm Count: 88 Average Difference: 1.984 +/- 3.311 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 83 Average Difference: -0.153 +/- 0.481 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 123.859 -0.421 RESID 2 (L): HA 4.344 4.344 4.629 -0.285 RESID 2 (L): C 172.388 172.388 176.084 -3.696 RESID 2 (L): CA 52.560 52.560 55.193 -2.633 RESID 2 (L): CB 40.603 40.603 42.452 -1.849 RESID 2 (L): H 8.368 8.368 8.428 -0.060 RESID 3 (S): N 119.868 119.868 119.234 0.634 RESID 3 (S): HA 4.748 4.748 4.716 0.032 RESID 3 (S): C 173.163 173.163 175.572 -2.409 RESID 3 (S): CA 53.523 53.523 57.023 -3.500 RESID 3 (S): CB 62.412 62.412 65.567 -3.155 RESID 3 (S): H 8.550 8.550 8.329 0.221 RESID 4 (C): N 120.408 120.408 126.562 -6.154 RESID 4 (C): HA 4.586 4.586 4.325 0.261 RESID 4 (C): C 175.067 175.067 177.103 -2.036 RESID 4 (C): CA 52.166 52.166 60.696 -8.530 RESID 4 (C): CB 30.372 30.372 26.919 3.453 RESID 4 (C): H 9.222 9.222 9.104 0.118 RESID 5 (G): N 110.663 110.663 107.107 3.556 RESID 5 (G): C 174.023 174.023 175.035 -1.012 RESID 5 (G): CA 44.577 44.577 47.199 -2.622 RESID 5 (G): H 8.721 8.721 7.958 0.763 RESID 6 (T): N 118.884 118.884 115.039 3.845 RESID 6 (T): HA 4.031 4.031 4.449 -0.418 RESID 6 (T): C 172.782 172.782 176.066 -3.284 RESID 6 (T): CA 62.801 62.801 64.114 -1.313 RESID 6 (T): CB 65.896 65.896 69.692 -3.796 RESID 6 (T): H 7.676 7.676 7.622 0.054 RESID 7 (V): N 120.789 120.789 122.804 -2.015 RESID 7 (V): HA 3.607 3.607 3.686 -0.079 RESID 7 (V): C 174.356 174.356 177.980 -3.624 RESID 7 (V): CA 63.774 63.774 66.318 -2.544 RESID 7 (V): CB 28.610 28.610 31.156 -2.546 RESID 7 (V): H 7.280 7.280 7.406 -0.126 RESID 8 (S): N 114.047 114.047 115.040 -0.993 RESID 8 (S): HA 3.858 3.858 4.192 -0.334 RESID 8 (S): C 173.948 173.948 175.880 -1.932 RESID 8 (S): CA 59.791 59.791 60.907 -1.116 RESID 8 (S): CB 59.242 59.242 63.072 -3.830 RESID 8 (S): H 8.501 8.501 8.101 0.400 RESID 9 (A): N 123.669 123.669 123.524 0.145 RESID 9 (A): HA 4.165 4.165 4.086 0.079 RESID 9 (A): C 177.740 177.740 179.189 -1.449 RESID 9 (A): CA 52.218 52.218 54.775 -2.557 RESID 9 (A): CB 15.348 15.348 18.446 -3.098 RESID 9 (A): H 7.685 7.685 7.263 0.422 RESID 10 (D): N 118.653 118.653 116.864 1.789 RESID 10 (D): HA 4.414 4.414 4.496 -0.082 RESID 10 (D): C 173.327 173.327 177.771 -4.444 RESID 10 (D): CA 53.357 53.357 55.976 -2.619 RESID 10 (D): CB 35.579 35.579 40.928 -5.348 RESID 10 (D): H 8.161 8.161 7.778 0.383 RESID 11 (L): N 115.104 115.104 120.168 -5.064 RESID 11 (L): HA 4.183 4.183 4.212 -0.029 RESID 11 (L): C 175.206 175.206 178.346 -3.140 RESID 11 (L): CA 51.360 51.360 55.672 -4.311 RESID 11 (L): CB 40.185 40.185 40.830 -0.645 RESID 11 (L): H 7.731 7.731 7.262 0.469 RESID 12 (A): N 124.133 124.133 122.940 1.193 RESID 12 (A): HA 4.309 4.309 4.142 0.167 RESID 12 (A): C 174.540 174.540 177.011 -2.471 RESID 12 (A): CA 54.075 54.075 56.820 -2.745 RESID 12 (A): CB 13.256 13.256 16.486 -3.231 RESID 12 (A): H 7.481 7.481 7.825 -0.344 RESID 13 (P): HA 4.674 4.674 4.480 0.194 RESID 13 (P): C 174.824 174.824 176.700 -1.876 RESID 13 (P): CA 61.982 61.982 64.519 -2.537 RESID 13 (P): CB 28.804 28.804 31.228 -2.424 RESID 14 (C): N 114.225 114.225 116.931 -2.706 RESID 14 (C): HA 4.722 4.722 4.653 0.069 RESID 14 (C): C 172.376 172.376 176.791 -4.415 RESID 14 (C): CA 51.481 51.481 60.112 -8.631 RESID 14 (C): CB 39.508 39.508 27.741 11.767 RESID 14 (C): H 8.938 8.938 7.632 1.306 RESID 15 (V): N 122.488 122.488 122.897 -0.409 RESID 15 (V): HA 3.350 3.350 3.618 -0.268 RESID 15 (V): C 173.644 173.644 177.693 -4.049 RESID 15 (V): CA 66.608 66.608 66.795 -0.187 RESID 15 (V): CB 28.692 28.692 30.830 -2.138 RESID 15 (V): H 7.767 7.767 8.315 -0.548 RESID 16 (T): N 112.169 112.169 114.523 -2.354 RESID 16 (T): HA 4.012 4.012 3.928 0.084 RESID 16 (T): C 175.021 175.021 176.386 -1.365 RESID 16 (T): CA 63.879 63.879 66.420 -2.541 RESID 16 (T): CB 65.364 65.364 68.831 -3.466 RESID 16 (T): H 8.258 8.258 7.835 0.423 RESID 17 (Y): N 124.563 124.563 121.389 3.174 RESID 17 (Y): HA 4.265 4.265 4.317 -0.052 RESID 17 (Y): C 174.326 174.326 177.857 -3.531 RESID 17 (Y): CA 58.001 58.001 60.014 -2.014 RESID 17 (Y): CB 35.252 35.252 38.168 -2.916 RESID 17 (Y): H 8.280 8.280 8.138 0.142 RESID 18 (L): N 119.213 119.213 119.583 -0.370 RESID 18 (L): HA 3.630 3.630 3.667 -0.037 RESID 18 (L): C 172.858 172.858 178.645 -5.787 RESID 18 (L): CA 54.171 54.171 57.435 -3.264 RESID 18 (L): CB 38.310 38.310 41.440 -3.130 RESID 18 (L): H 8.394 8.394 7.827 0.567 RESID 19 (Q): N 114.782 114.782 114.083 0.699 RESID 19 (Q): HA 4.582 4.582 4.253 0.329 RESID 19 (Q): C 172.754 172.754 176.157 -3.403 RESID 19 (Q): CA 52.320 52.320 55.737 -3.417 RESID 19 (Q): CB 27.954 27.954 29.174 -1.220 RESID 19 (Q): H 7.319 7.319 7.508 -0.189 RESID 20 (A): N 126.473 126.473 123.769 2.704 RESID 20 (A): HA 4.494 4.494 4.584 -0.090 RESID 20 (A): C 171.072 171.072 175.295 -4.223 RESID 20 (A): CA 48.862 48.862 50.053 -1.191 RESID 20 (A): CB 15.610 15.610 18.726 -3.116 RESID 20 (A): H 7.292 7.292 7.443 -0.151 RESID 21 (P): HA 4.440 4.440 4.452 -0.012 RESID 21 (P): C 174.052 174.052 177.162 -3.110 RESID 21 (P): CA 59.522 59.522 61.896 -2.374 RESID 21 (P): CB 29.853 29.853 32.343 -2.490 RESID 22 (N): N 117.448 117.448 117.788 -0.340 RESID 22 (N): HA 4.754 4.754 4.631 0.123 RESID 22 (N): C 173.299 173.299 175.999 -2.700 RESID 22 (N): CA 51.478 51.478 55.316 -3.838 RESID 22 (N): CB 35.291 35.291 37.984 -2.693 RESID 22 (N): H 8.466 8.466 8.725 -0.259 RESID 23 (N): N 113.171 113.171 116.100 -2.929 RESID 23 (N): HA 4.555 4.555 4.557 -0.002 RESID 23 (N): C 172.210 172.210 175.043 -2.833 RESID 23 (N): CA 50.626 50.626 53.496 -2.870 RESID 23 (N): CB 34.278 34.278 37.766 -3.488 RESID 23 (N): H 8.187 8.187 8.067 0.120 RESID 24 (A): N 122.578 122.578 123.067 -0.489 RESID 24 (A): HA 4.394 4.394 4.552 -0.158 RESID 24 (A): C 173.708 173.708 176.372 -2.664 RESID 24 (A): CA 49.696 49.696 52.090 -2.394 RESID 24 (A): CB 18.288 18.288 20.495 -2.207 RESID 24 (A): H 7.381 7.381 7.583 -0.202 RESID 25 (S): N 115.237 115.237 115.306 -0.069 RESID 25 (S): HA 4.922 4.922 4.542 0.380 RESID 25 (S): C 181.107 181.107 172.068 9.039 RESID 25 (S): CA 53.033 53.033 54.861 -1.828 RESID 25 (S): CB 61.549 61.549 64.860 -3.311 RESID 25 (S): H 8.649 8.649 8.386 0.263 RESID 26 (P): HA 4.014 4.014 4.265 -0.251 RESID 26 (P): CA 57.292 57.292 61.020 -3.728 RESID 26 (P): CB 27.450 27.450 31.059 -3.609 RESID 27 (P): HA 4.881 4.881 4.717 0.164 RESID 27 (P): CA 58.500 58.500 60.903 -2.403 RESID 27 (P): CB 28.489 28.489 30.843 -2.354 RESID 28 (P): HA 4.421 4.421 4.257 0.164 RESID 28 (P): CA 64.505 64.505 66.493 -1.988 RESID 28 (P): CB 26.217 26.217 29.796 -3.579 RESID 29 (P): HA 4.477 4.477 4.408 0.069 RESID 29 (P): C 177.330 177.330 178.589 -1.259 RESID 29 (P): CA 62.883 62.883 65.163 -2.280 RESID 29 (P): CB 28.301 28.301 31.170 -2.869 RESID 30 (C): N 114.694 114.694 117.971 -3.277 RESID 30 (C): HA 4.456 4.456 4.263 0.193 RESID 30 (C): C 172.260 172.260 176.635 -4.375 RESID 30 (C): CA 55.585 55.585 61.738 -6.153 RESID 30 (C): CB 34.602 34.602 26.004 8.598 RESID 30 (C): H 7.637 7.637 7.630 0.007 RESID 31 (C): N 116.335 116.335 120.866 -4.531 RESID 31 (C): HA 4.607 4.607 4.099 0.508 RESID 31 (C): C 174.401 174.401 177.275 -2.874 RESID 31 (C): CA 51.858 51.858 63.444 -11.586 RESID 31 (C): CB 29.979 29.979 25.690 4.289 RESID 31 (C): H 7.083 7.083 8.040 -0.957 RESID 32 (A): N 121.738 121.738 121.420 0.318 RESID 32 (A): HA 4.070 4.070 3.978 0.092 RESID 32 (A): C 177.730 177.730 179.492 -1.762 RESID 32 (A): CA 52.557 52.557 55.282 -2.725 RESID 32 (A): CB 15.204 15.204 17.990 -2.786 RESID 32 (A): H 8.481 8.481 7.818 0.663 RESID 33 (G): N 108.715 108.715 106.519 2.196 RESID 33 (G): C 172.825 172.825 176.244 -3.419 RESID 33 (G): CA 44.748 44.748 47.157 -2.409 RESID 33 (G): H 7.683 7.683 7.758 -0.075 RESID 34 (V): N 121.079 121.079 121.475 -0.396 RESID 34 (V): HA 3.489 3.489 3.711 -0.222 RESID 34 (V): C 174.764 174.764 178.508 -3.744 RESID 34 (V): CA 63.930 63.930 66.348 -2.418 RESID 34 (V): CB 29.037 29.037 31.648 -2.611 RESID 34 (V): H 8.085 8.085 7.496 0.589 RESID 35 (K): N 117.845 117.845 118.458 -0.613 RESID 35 (K): HA 3.814 3.814 4.132 -0.318 RESID 35 (K): C 176.677 176.677 178.628 -1.951 RESID 35 (K): CA 57.849 57.849 58.745 -0.896 RESID 35 (K): CB 29.635 29.635 31.820 -2.185 RESID 35 (K): H 8.089 8.089 7.726 0.363 RESID 36 (K): N 120.507 120.507 120.986 -0.479 RESID 36 (K): HA 3.946 3.946 4.115 -0.169 RESID 36 (K): C 176.481 176.481 177.847 -1.366 RESID 36 (K): CA 56.889 56.889 58.348 -1.459 RESID 36 (K): CB 29.999 29.999 31.973 -1.974 RESID 36 (K): H 7.940 7.940 7.427 0.513 RESID 37 (L): N 121.929 121.929 120.200 1.729 RESID 37 (L): HA 4.012 4.012 3.984 0.028 RESID 37 (L): C 175.490 175.490 178.106 -2.616 RESID 37 (L): CA 55.567 55.567 57.490 -1.923 RESID 37 (L): CB 38.621 38.621 41.008 -2.387 RESID 37 (L): H 7.882 7.882 7.500 0.382 RESID 38 (L): N 117.061 117.061 120.009 -2.948 RESID 38 (L): HA 4.050 4.050 3.944 0.106 RESID 38 (L): C 177.275 177.275 178.567 -1.292 RESID 38 (L): CA 54.535 54.535 57.557 -3.022 RESID 38 (L): CB 38.448 38.448 41.356 -2.908 RESID 38 (L): H 7.812 7.812 7.698 0.114 RESID 39 (A): N 119.986 119.986 119.109 0.877 RESID 39 (A): HA 4.105 4.105 4.214 -0.109 RESID 39 (A): C 175.721 175.721 178.253 -2.532 RESID 39 (A): CA 50.910 50.910 52.813 -1.903 RESID 39 (A): CB 15.545 15.545 19.195 -3.650 RESID 39 (A): H 7.914 7.914 7.677 0.237 RESID 40 (A): N 118.015 118.015 121.146 -3.131 RESID 40 (A): HA 4.266 4.266 4.235 0.031 RESID 40 (A): C 174.416 174.416 177.735 -3.319 RESID 40 (A): CA 49.886 49.886 53.469 -3.583 RESID 40 (A): CB 16.330 16.330 19.416 -3.086 RESID 40 (A): H 7.302 7.302 7.429 -0.127 RESID 41 (A): N 122.389 122.389 120.017 2.372 RESID 41 (A): HA 4.605 4.605 4.283 0.322 RESID 41 (A): C 172.709 172.709 177.224 -4.515 RESID 41 (A): CA 47.917 47.917 52.164 -4.247 RESID 41 (A): CB 15.072 15.072 19.827 -4.755 RESID 41 (A): H 7.304 7.304 7.692 -0.388 RESID 42 (T): N 113.142 113.142 115.152 -2.010 RESID 42 (T): HA 4.422 4.422 4.314 0.108 RESID 42 (T): C 172.086 172.086 175.277 -3.191 RESID 42 (T): CA 59.772 59.772 63.966 -4.194 RESID 42 (T): CB 66.992 66.992 69.249 -2.257 RESID 42 (T): H 8.663 8.663 8.196 0.467 RESID 43 (T): N 111.501 111.501 112.730 -1.229 RESID 43 (T): HA 4.704 4.704 4.578 0.126 RESID 43 (T): C 172.283 172.283 175.156 -2.873 RESID 43 (T): CA 56.869 56.869 59.516 -2.647 RESID 43 (T): CB 69.211 69.211 71.950 -2.739 RESID 43 (T): H 7.705 7.705 7.489 0.216 RESID 44 (T): N 119.157 119.157 115.550 3.607 RESID 44 (T): HA 3.861 3.861 4.099 -0.238 RESID 44 (T): CA 66.420 66.420 66.764 -0.344 RESID 44 (T): CB 63.702 63.702 67.525 -3.823 RESID 44 (T): H 9.305 9.305 8.378 0.927 RESID 45 (P): HA 4.345 4.345 3.659 0.686 RESID 45 (P): C 177.238 177.238 178.064 -0.826 RESID 45 (P): CA 63.192 63.192 64.687 -1.495 RESID 45 (P): CB 28.232 28.232 31.035 -2.803 RESID 46 (D): N 117.412 117.412 120.169 -2.757 RESID 46 (D): HA 4.571 4.571 4.385 0.186 RESID 46 (D): C 175.358 175.358 177.536 -2.178 RESID 46 (D): CA 54.436 54.436 56.593 -2.157 RESID 46 (D): CB 37.884 37.884 40.286 -2.402 RESID 46 (D): H 7.238 7.238 8.178 -0.940 RESID 47 (R): N 122.342 122.342 118.831 3.511 RESID 47 (R): HA 3.754 3.754 4.002 -0.248 RESID 47 (R): C 176.688 176.688 178.260 -1.572 RESID 47 (R): CA 57.351 57.351 58.610 -1.259 RESID 47 (R): CB 26.606 26.606 29.063 -2.457 RESID 47 (R): H 8.383 8.383 7.318 1.065 RESID 48 (Q): N 120.813 120.813 118.900 1.913 RESID 48 (Q): HA 3.650 3.650 4.057 -0.407 RESID 48 (Q): C 175.354 175.354 177.824 -2.470 RESID 48 (Q): CA 56.742 56.742 58.581 -1.839 RESID 48 (Q): CB 25.406 25.406 28.648 -3.242 RESID 48 (Q): H 8.176 8.176 7.665 0.511 RESID 49 (A): N 122.476 122.476 121.288 1.188 RESID 49 (A): HA 4.224 4.224 4.003 0.221 RESID 49 (A): C 177.581 177.581 179.015 -1.434 RESID 49 (A): CA 52.410 52.410 54.679 -2.269 RESID 49 (A): CB 15.305 15.305 18.033 -2.728 RESID 49 (A): H 8.079 8.079 7.638 0.441 RESID 50 (A): N 121.104 121.104 120.301 0.803 RESID 50 (A): HA 3.686 3.686 3.915 -0.229 RESID 50 (A): C 175.478 175.478 178.362 -2.884 RESID 50 (A): CA 53.344 53.344 55.434 -2.090 RESID 50 (A): CB 14.032 14.032 18.150 -4.118 RESID 50 (A): H 8.494 8.494 7.617 0.877 RESID 51 (C): N 117.063 117.063 116.717 0.346 RESID 51 (C): HA 4.091 4.091 4.196 -0.105 RESID 51 (C): C 173.692 173.692 176.618 -2.926 RESID 51 (C): CA 57.660 57.660 60.941 -3.281 RESID 51 (C): CB 34.278 34.278 25.677 8.601 RESID 51 (C): H 7.466 7.466 8.039 -0.573 RESID 52 (N): N 120.867 120.867 117.733 3.134 RESID 52 (N): HA 4.403 4.403 4.496 -0.093 RESID 52 (N): C 176.290 176.290 176.951 -0.661 RESID 52 (N): CA 54.177 54.177 56.323 -2.146 RESID 52 (N): CB 36.302 36.302 37.880 -1.578 RESID 52 (N): H 8.164 8.164 7.442 0.722 RESID 53 (C): N 119.542 119.542 121.099 -1.557 RESID 53 (C): HA 4.543 4.543 4.184 0.359 RESID 53 (C): C 175.294 175.294 176.844 -1.550 RESID 53 (C): CA 53.637 53.637 61.983 -8.346 RESID 53 (C): CB 34.302 34.302 26.149 8.153 RESID 53 (C): H 8.974 8.974 7.834 1.140 RESID 54 (L): N 124.510 124.510 117.505 7.005 RESID 54 (L): HA 3.964 3.964 3.983 -0.019 RESID 54 (L): C 175.082 175.082 179.390 -4.308 RESID 54 (L): CA 55.725 55.725 57.313 -1.588 RESID 54 (L): CB 39.035 39.035 40.970 -1.935 RESID 54 (L): H 8.794 8.794 7.927 0.867 RESID 55 (K): N 120.615 120.615 118.917 1.698 RESID 55 (K): HA 3.929 3.929 4.081 -0.152 RESID 55 (K): C 176.860 176.860 178.573 -1.713 RESID 55 (K): CA 57.089 57.089 58.967 -1.878 RESID 55 (K): CB 30.420 30.420 32.099 -1.679 RESID 55 (K): H 8.119 8.119 7.453 0.666 RESID 56 (S): N 113.653 113.653 115.216 -1.563 RESID 56 (S): HA 4.202 4.202 4.290 -0.088 RESID 56 (S): C 175.009 175.009 176.921 -1.912 RESID 56 (S): CA 58.397 58.397 61.097 -2.700 RESID 56 (S): CB 60.063 60.063 62.959 -2.896 RESID 56 (S): H 7.746 7.746 7.630 0.116 RESID 57 (A): N 125.184 125.184 123.074 2.110 RESID 57 (A): HA 4.073 4.073 4.121 -0.048 RESID 57 (A): C 177.735 177.735 179.372 -1.637 RESID 57 (A): CA 52.222 52.222 54.558 -2.336 RESID 57 (A): CB 14.710 14.710 18.347 -3.637 RESID 57 (A): H 8.370 8.370 8.002 0.368 RESID 58 (A): N 119.288 119.288 120.737 -1.449 RESID 58 (A): HA 3.873 3.873 4.123 -0.250 RESID 58 (A): C 176.201 176.201 179.091 -2.890 RESID 58 (A): CA 52.154 52.154 54.197 -2.043 RESID 58 (A): CB 13.944 13.944 18.559 -4.615 RESID 58 (A): H 8.355 8.355 7.687 0.668 RESID 59 (G): N 101.896 101.896 105.587 -3.691 RESID 59 (G): C 171.619 171.619 174.654 -3.035 RESID 59 (G): CA 43.245 43.245 45.691 -2.446 RESID 59 (G): H 7.613 7.613 7.979 -0.366 RESID 60 (S): N 114.297 114.297 114.939 -0.642 RESID 60 (S): HA 4.548 4.548 4.578 -0.030 RESID 60 (S): C 171.232 171.232 174.307 -3.075 RESID 60 (S): CA 55.817 55.817 57.477 -1.660 RESID 60 (S): CB 61.793 61.793 64.096 -2.303 RESID 60 (S): H 7.570 7.570 7.558 0.012 RESID 61 (I): N 125.096 125.096 126.112 -1.016 RESID 61 (I): HA 4.272 4.272 4.517 -0.245 RESID 61 (I): C 170.966 170.966 174.392 -3.426 RESID 61 (I): CA 56.364 56.364 58.117 -1.753 RESID 61 (I): CB 36.307 36.307 39.087 -2.780 RESID 61 (I): H 7.222 7.222 7.468 -0.246 RESID 62 (P): HA 4.317 4.317 4.396 -0.079 RESID 62 (P): C 173.935 173.935 176.185 -2.250 RESID 62 (P): CA 60.634 60.634 63.221 -2.587 RESID 62 (P): CB 29.399 29.399 31.782 -2.383 RESID 63 (K): N 115.837 115.837 117.088 -1.251 RESID 63 (K): HA 3.916 3.916 3.813 0.103 RESID 63 (K): C 172.800 172.800 176.211 -3.411 RESID 63 (K): CA 53.303 53.303 56.452 -3.149 RESID 63 (K): CB 26.973 26.973 29.912 -2.939 RESID 63 (K): H 8.584 8.584 8.547 0.037 RESID 64 (L): N 118.672 118.672 120.863 -2.191 RESID 64 (L): HA 3.625 3.625 4.043 -0.418 RESID 64 (L): C 173.690 173.690 177.024 -3.334 RESID 64 (L): CA 53.929 53.929 55.775 -1.846 RESID 64 (L): CB 39.878 39.878 42.333 -2.455 RESID 64 (L): H 7.116 7.116 7.477 -0.361 RESID 65 (N): N 125.562 125.562 126.167 -0.605 RESID 65 (N): HA 4.879 4.879 4.908 -0.029 RESID 65 (N): C 174.338 174.338 176.077 -1.739 RESID 65 (N): CA 48.862 48.862 51.211 -2.349 RESID 65 (N): CB 34.238 34.238 38.218 -3.980 RESID 65 (N): H 9.348 9.348 8.217 1.131 RESID 66 (T): N 118.448 118.448 118.415 0.033 RESID 66 (T): HA 3.840 3.840 3.904 -0.064 RESID 66 (T): C 174.820 174.820 176.070 -1.250 RESID 66 (T): CA 62.576 62.576 65.925 -3.349 RESID 66 (T): CB 65.348 65.348 68.480 -3.132 RESID 66 (T): H 8.735 8.735 8.159 0.576 RESID 67 (N): N 121.545 121.545 120.100 1.445 RESID 67 (N): HA 4.460 4.460 4.464 -0.004 RESID 67 (N): C 174.825 174.825 177.956 -3.131 RESID 67 (N): CA 53.781 53.781 55.923 -2.142 RESID 67 (N): CB 35.495 35.495 37.989 -2.494 RESID 67 (N): H 8.229 8.229 8.038 0.191 RESID 68 (N): N 122.399 122.399 118.955 3.444 RESID 68 (N): HA 4.463 4.463 4.479 -0.016 RESID 68 (N): C 175.357 175.357 176.007 -0.650 RESID 68 (N): CA 52.009 52.009 55.337 -3.328 RESID 68 (N): CB 32.853 32.853 37.890 -5.037 RESID 68 (N): H 7.153 7.153 7.884 -0.731 RESID 69 (A): N 123.588 123.588 120.896 2.692 RESID 69 (A): HA 3.930 3.930 4.216 -0.286 RESID 69 (A): C 175.919 175.919 178.096 -2.177 RESID 69 (A): CA 53.087 53.087 54.252 -1.165 RESID 69 (A): CB 14.867 14.867 18.256 -3.389 RESID 69 (A): H 7.942 7.942 7.374 0.568 RESID 70 (A): N 117.736 117.736 119.614 -1.878 RESID 70 (A): HA 4.250 4.250 4.286 -0.036 RESID 70 (A): C 176.704 176.704 178.834 -2.130 RESID 70 (A): CA 51.706 51.706 54.226 -2.520 RESID 70 (A): CB 15.507 15.507 19.288 -3.781 RESID 70 (A): H 7.574 7.574 7.430 0.144 RESID 71 (A): N 117.858 117.858 120.983 -3.125 RESID 71 (A): HA 4.321 4.321 4.405 -0.084 RESID 71 (A): C 175.190 175.190 179.264 -4.074 RESID 71 (A): CA 50.142 50.142 53.816 -3.674 RESID 71 (A): CB 16.908 16.908 18.394 -1.486 RESID 71 (A): H 7.676 7.676 7.332 0.344 RESID 72 (L): N 117.566 117.566 121.744 -4.178 RESID 72 (L): HA 4.097 4.097 4.266 -0.169 RESID 72 (L): C 170.406 170.406 175.835 -5.429 RESID 72 (L): CA 57.688 57.688 59.407 -1.719 RESID 72 (L): CB 36.632 36.632 39.356 -2.724 RESID 72 (L): H 7.494 7.494 7.778 -0.284 RESID 73 (P): HA 3.793 3.793 4.343 -0.550 RESID 73 (P): C 176.416 176.416 179.068 -2.652 RESID 73 (P): CA 64.431 64.431 65.480 -1.048 RESID 73 (P): CB 27.928 27.928 30.952 -3.024 RESID 74 (G): N 106.170 106.170 107.470 -1.300 RESID 74 (G): C 176.081 176.081 176.544 -0.463 RESID 74 (G): CA 44.577 44.577 47.128 -2.551 RESID 74 (G): H 8.374 8.374 7.908 0.466 RESID 75 (K): N 121.379 121.379 119.438 1.941 RESID 75 (K): HA 4.162 4.162 4.163 -0.001 RESID 75 (K): C 175.735 175.735 178.145 -2.410 RESID 75 (K): CA 56.053 56.053 57.810 -1.757 RESID 75 (K): CB 30.087 30.087 31.968 -1.881 RESID 75 (K): H 8.417 8.417 8.303 0.114 RESID 76 (C): N 115.021 115.021 115.609 -0.588 RESID 76 (C): HA 4.895 4.895 4.468 0.427 RESID 76 (C): C 172.300 172.300 175.217 -2.917 RESID 76 (C): CA 49.730 49.730 59.755 -10.025 RESID 76 (C): CB 32.817 32.817 27.899 4.918 RESID 76 (C): H 7.756 7.756 7.634 0.122 RESID 77 (G): N 109.352 109.352 107.056 2.296 RESID 77 (G): C 171.753 171.753 174.148 -2.395 RESID 77 (G): CA 43.794 43.794 45.188 -1.394 RESID 77 (G): H 7.894 7.894 8.000 -0.106 RESID 78 (V): N 115.528 115.528 116.537 -1.009 RESID 78 (V): HA 4.491 4.491 4.477 0.014 RESID 78 (V): C 171.256 171.256 174.664 -3.408 RESID 78 (V): CA 56.800 56.800 61.292 -4.492 RESID 78 (V): CB 31.741 31.741 32.898 -1.157 RESID 78 (V): H 8.137 8.137 7.502 0.635 RESID 79 (S): N 116.418 116.418 120.396 -3.978 RESID 79 (S): HA 4.583 4.583 4.760 -0.177 RESID 79 (S): C 170.681 170.681 174.170 -3.489 RESID 79 (S): CA 54.258 54.258 57.776 -3.518 RESID 79 (S): CB 61.468 61.468 64.522 -3.054 RESID 79 (S): H 8.124 8.124 8.317 -0.193 RESID 80 (I): N 120.257 120.257 118.393 1.864 RESID 80 (I): HA 4.639 4.639 4.723 -0.084 RESID 80 (I): C 172.830 172.830 173.917 -1.087 RESID 80 (I): CA 55.333 55.333 59.199 -3.866 RESID 80 (I): CB 38.093 38.093 38.791 -0.698 RESID 80 (I): H 8.089 8.089 8.343 -0.254 RESID 81 (P): HA 4.547 4.547 4.291 0.256 RESID 81 (P): C 171.325 171.325 175.695 -4.370 RESID 81 (P): CA 60.903 60.903 64.695 -3.792 RESID 81 (P): CB 27.693 27.693 31.920 -4.227 RESID 82 (Y): N 115.259 115.259 115.938 -0.679 RESID 82 (Y): HA 4.732 4.732 4.784 -0.052 RESID 82 (Y): C 170.187 170.187 173.893 -3.706 RESID 82 (Y): CA 51.930 51.930 54.995 -3.065 RESID 82 (Y): CB 37.275 37.275 40.229 -2.954 RESID 82 (Y): H 6.642 6.642 7.263 -0.621 RESID 83 (K): N 116.992 116.992 118.694 -1.702 RESID 83 (K): HA 4.464 4.464 4.512 -0.048 RESID 83 (K): C 174.342 174.342 175.318 -0.976 RESID 83 (K): CA 51.653 51.653 54.976 -3.323 RESID 83 (K): CB 31.513 31.513 36.041 -4.528 RESID 83 (K): H 8.301 8.301 8.465 -0.164 RESID 84 (I): N 126.906 126.906 122.493 4.413 RESID 84 (I): HA 3.913 3.913 4.194 -0.281 RESID 84 (I): C 170.945 170.945 175.501 -4.556 RESID 84 (I): CA 59.761 59.761 61.534 -1.773 RESID 84 (I): CB 33.534 33.534 37.201 -3.667 RESID 84 (I): H 9.304 9.304 8.485 0.820 RESID 85 (S): N 120.246 120.246 123.202 -2.956 RESID 85 (S): HA 4.563 4.563 4.803 -0.240 RESID 85 (S): C 171.695 171.695 175.224 -3.529 RESID 85 (S): CA 53.394 53.394 57.564 -4.170 RESID 85 (S): CB 61.638 61.638 66.032 -4.394 RESID 85 (S): H 7.256 7.256 7.970 -0.714 RESID 86 (T): N 115.458 115.458 116.650 -1.192 RESID 86 (T): HA 4.147 4.147 4.106 0.041 RESID 86 (T): C 172.663 172.663 175.479 -2.816 RESID 86 (T): CA 61.527 61.527 64.008 -2.481 RESID 86 (T): CB 65.858 65.858 68.749 -2.891 RESID 86 (T): H 8.819 8.819 8.620 0.199 RESID 87 (S): N 114.029 114.029 114.803 -0.774 RESID 87 (S): HA 4.524 4.524 4.390 0.134 RESID 87 (S): C 172.010 172.010 174.990 -2.980 RESID 87 (S): CA 55.408 55.408 59.113 -3.705 RESID 87 (S): CB 61.144 61.144 63.472 -2.328 RESID 87 (S): H 8.239 8.239 7.885 0.354 RESID 88 (T): N 120.831 120.831 120.453 0.378 RESID 88 (T): HA 3.808 3.808 4.260 -0.452 RESID 88 (T): C 181.273 181.273 173.945 7.328 RESID 88 (T): CA 61.409 61.409 63.212 -1.803 RESID 88 (T): CB 67.556 67.556 69.518 -1.962 RESID 88 (T): H 7.142 7.142 7.308 -0.166 RESID 89 (N): N 124.818 124.818 124.789 0.029 RESID 89 (N): HA 4.819 4.819 4.756 0.063 RESID 89 (N): C 173.325 173.325 175.368 -2.043 RESID 89 (N): CA 48.483 48.483 51.998 -3.515 RESID 89 (N): CB 34.958 34.958 37.465 -2.507 RESID 89 (N): H 8.754 8.754 8.635 0.119 RESID 90 (C): N 123.361 123.361 123.184 0.177 RESID 90 (C): HA 4.174 4.174 3.950 0.224 RESID 90 (C): C 172.573 172.573 176.188 -3.615 RESID 90 (C): CA 54.158 54.158 60.644 -6.486 RESID 90 (C): CB 36.687 36.687 26.291 10.396 RESID 90 (C): H 8.790 8.790 8.325 0.465 RESID 91 (N): N 115.199 115.199 116.945 -1.746 RESID 91 (N): HA 4.578 4.578 4.516 0.062 RESID 91 (N): C 173.584 173.584 176.137 -2.553 RESID 91 (N): CA 52.264 52.264 55.436 -3.172 RESID 91 (N): CB 35.690 35.690 38.440 -2.750 RESID 91 (N): H 8.320 8.320 8.099 0.221 RESID 92 (T): N 107.497 107.497 111.025 -3.528 RESID 92 (T): HA 4.388 4.388 4.341 0.047 RESID 92 (T): C 171.702 171.702 174.582 -2.880 RESID 92 (T): CA 58.280 58.280 61.557 -3.277 RESID 92 (T): CB 66.107 66.107 69.046 -2.939 RESID 92 (T): H 7.338 7.338 7.832 -0.494 RESID 93 (V): N 123.151 123.151 122.495 0.656 RESID 93 (V): HA 3.667 3.667 4.030 -0.363 RESID 93 (V): C 172.207 172.207 175.661 -3.454 RESID 93 (V): CA 59.846 59.846 61.985 -2.139 RESID 93 (V): CB 29.999 29.999 32.934 -2.935 RESID 93 (V): H 6.806 6.806 7.389 -0.583 RESID 94 (R): N 127.129 127.129 124.858 2.271 RESID 94 (R): HA 4.339 4.339 3.896 0.443 RESID 94 (R): C 171.859 171.859 175.967 -4.108 RESID 94 (R): CA 52.395 52.395 55.087 -2.692 RESID 94 (R): CB 26.973 26.973 30.258 -3.285 RESID 94 (R): H 8.201 8.201 8.317 -0.116 N HA C CA CB H RESID 3 (S): 0.634 0.032 -2.409 -3.500 -3.155 0.221 RESID 4 (C): -6.154 0.261 -2.036 -8.530 3.453 0.118 RESID 5 (G): 3.556 ----- -1.012 -2.622 ----- 0.763 RESID 6 (T): 3.845 -0.418 -3.284 -1.313 -3.796 0.054 RESID 7 (V): -2.015 -0.079 -3.624 -2.544 -2.546 -0.126 RESID 8 (S): -0.993 -0.334 -1.932 -1.116 -3.830 0.400 RESID 9 (A): 0.145 0.079 -1.449 -2.557 -3.098 0.422 RESID 10 (D): 1.789 -0.082 -4.444 -2.619 -5.348 0.383 RESID 11 (L): -5.064 -0.029 -3.140 -4.311 -0.645 0.469 RESID 12 (A): 1.193 0.167 -2.471 -2.745 -3.231 -0.344 RESID 13 (P): ----- 0.194 -1.876 -2.537 -2.424 ----- RESID 14 (C): -2.706 0.069 -4.415 -8.631 11.767 1.306 RESID 15 (V): -0.409 -0.268 -4.049 -0.187 -2.138 -0.548 RESID 16 (T): -2.354 0.084 -1.365 -2.541 -3.466 0.423 RESID 17 (Y): 3.174 -0.052 -3.531 -2.014 -2.916 0.142 RESID 18 (L): -0.370 -0.037 -5.787 -3.264 -3.130 0.567 RESID 19 (Q): 0.699 0.329 -3.403 -3.417 -1.220 -0.189 RESID 20 (A): 2.704 -0.090 -4.223 -1.191 -3.116 -0.151 RESID 21 (P): ----- -0.012 -3.110 -2.374 -2.490 ----- RESID 22 (N): -0.340 0.123 -2.700 -3.838 -2.693 -0.259 RESID 23 (N): -2.929 -0.002 -2.833 -2.870 -3.488 0.120 RESID 24 (A): -0.489 -0.158 -2.664 -2.394 -2.207 -0.202 RESID 25 (S): -0.069 0.380 9.039 -1.828 -3.311 0.263 RESID 26 (P): ----- -0.251 ----- -3.728 -3.609 ----- RESID 27 (P): ----- 0.164 ----- -2.403 -2.354 ----- RESID 28 (P): ----- 0.164 ----- -1.988 -3.579 ----- RESID 29 (P): ----- 0.069 -1.259 -2.280 -2.869 ----- RESID 30 (C): -3.277 0.193 -4.375 -6.153 8.598 0.007 RESID 31 (C): -4.531 0.508 -2.874 -11.586 4.289 -0.957 RESID 32 (A): 0.318 0.092 -1.762 -2.725 -2.786 0.663 RESID 33 (G): 2.196 ----- -3.419 -2.409 ----- -0.075 RESID 34 (V): -0.396 -0.222 -3.744 -2.418 -2.611 0.589 RESID 35 (K): -0.613 -0.318 -1.951 -0.896 -2.185 0.363 RESID 36 (K): -0.479 -0.169 -1.366 -1.459 -1.974 0.513 RESID 37 (L): 1.729 0.028 -2.616 -1.923 -2.387 0.382 RESID 38 (L): -2.948 0.106 -1.292 -3.022 -2.908 0.114 RESID 39 (A): 0.877 -0.109 -2.532 -1.903 -3.650 0.237 RESID 40 (A): -3.131 0.031 -3.319 -3.583 -3.086 -0.127 RESID 41 (A): 2.372 0.322 -4.515 -4.247 -4.755 -0.388 RESID 42 (T): -2.010 0.108 -3.191 -4.194 -2.257 0.467 RESID 43 (T): -1.229 0.126 -2.873 -2.647 -2.739 0.216 RESID 44 (T): 3.607 -0.238 ----- -0.344 -3.823 0.927 RESID 45 (P): ----- 0.686 -0.826 -1.495 -2.803 ----- RESID 46 (D): -2.757 0.186 -2.178 -2.157 -2.402 -0.940 RESID 47 (R): 3.511 -0.248 -1.572 -1.259 -2.457 1.065 RESID 48 (Q): 1.913 -0.407 -2.470 -1.839 -3.242 0.511 RESID 49 (A): 1.188 0.221 -1.434 -2.269 -2.728 0.441 RESID 50 (A): 0.803 -0.229 -2.884 -2.090 -4.118 0.877 RESID 51 (C): 0.346 -0.105 -2.926 -3.281 8.601 -0.573 RESID 52 (N): 3.134 -0.093 -0.661 -2.146 -1.578 0.722 RESID 53 (C): -1.557 0.359 -1.550 -8.346 8.153 1.140 RESID 54 (L): 7.005 -0.019 -4.308 -1.588 -1.935 0.867 RESID 55 (K): 1.698 -0.152 -1.713 -1.878 -1.679 0.666 RESID 56 (S): -1.563 -0.088 -1.912 -2.700 -2.896 0.116 RESID 57 (A): 2.110 -0.048 -1.637 -2.336 -3.637 0.368 RESID 58 (A): -1.449 -0.250 -2.890 -2.043 -4.615 0.668 RESID 59 (G): -3.691 ----- -3.035 -2.446 ----- -0.366 RESID 60 (S): -0.642 -0.030 -3.075 -1.660 -2.303 0.012 RESID 61 (I): -1.016 -0.245 -3.426 -1.753 -2.780 -0.246 RESID 62 (P): ----- -0.079 -2.250 -2.587 -2.383 ----- RESID 63 (K): -1.251 0.103 -3.411 -3.149 -2.939 0.037 RESID 64 (L): -2.191 -0.418 -3.334 -1.846 -2.455 -0.361 RESID 65 (N): -0.605 -0.029 -1.739 -2.349 -3.980 1.131 RESID 66 (T): 0.033 -0.064 -1.250 -3.349 -3.132 0.576 RESID 67 (N): 1.445 -0.004 -3.131 -2.142 -2.494 0.191 RESID 68 (N): 3.444 -0.016 -0.650 -3.328 -5.037 -0.731 RESID 69 (A): 2.692 -0.286 -2.177 -1.165 -3.389 0.568 RESID 70 (A): -1.878 -0.036 -2.130 -2.520 -3.781 0.144 RESID 71 (A): -3.125 -0.084 -4.074 -3.674 -1.486 0.344 RESID 72 (L): -4.178 -0.169 -5.429 -1.719 -2.724 -0.284 RESID 73 (P): ----- -0.550 -2.652 -1.048 -3.024 ----- RESID 74 (G): -1.300 ----- -0.463 -2.551 ----- 0.466 RESID 75 (K): 1.941 -0.001 -2.410 -1.757 -1.881 0.114 RESID 76 (C): -0.588 0.427 -2.917 -10.025 4.918 0.122 RESID 77 (G): 2.296 ----- -2.395 -1.394 ----- -0.106 RESID 78 (V): -1.009 0.014 -3.408 -4.492 -1.157 0.635 RESID 79 (S): -3.978 -0.177 -3.489 -3.518 -3.054 -0.193 RESID 80 (I): 1.864 -0.084 -1.087 -3.866 -0.698 -0.254 RESID 81 (P): ----- 0.256 -4.370 -3.792 -4.227 ----- RESID 82 (Y): -0.679 -0.052 -3.706 -3.065 -2.954 -0.621 RESID 83 (K): -1.702 -0.048 -0.976 -3.323 -4.528 -0.164 RESID 84 (I): 4.413 -0.281 -4.556 -1.773 -3.667 0.820 RESID 85 (S): -2.956 -0.240 -3.529 -4.170 -4.394 -0.714 RESID 86 (T): -1.192 0.041 -2.816 -2.481 -2.891 0.199 RESID 87 (S): -0.774 0.134 -2.980 -3.705 -2.328 0.354 RESID 88 (T): 0.378 -0.452 7.328 -1.803 -1.962 -0.166 RESID 89 (N): 0.029 0.063 -2.043 -3.515 -2.507 0.119 RESID 90 (C): 0.177 0.224 -3.615 -6.486 10.396 0.465 RESID 91 (N): -1.746 0.062 -2.553 -3.172 -2.750 0.221 RESID 92 (T): -3.528 0.047 -2.880 -3.277 -2.939 -0.494 RESID 93 (V): 0.656 -0.363 -3.454 -2.139 -2.935 -0.583 RESID 94 (R): 2.271 0.443 -4.108 -2.692 -3.285 -0.116 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 83 Average Difference: 0.194 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 98 Average Difference: -0.010 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 3.180 ppm Count: 89 Average Difference: 2.502 +/- 1.973 ppm DATA CS_STAT_INFO CA RMS: 3.500 ppm Count: 93 Average Difference: 2.953 +/- 1.890 ppm DATA CS_STAT_INFO CB RMS: 3.772 ppm Count: 88 Average Difference: 1.951 +/- 3.247 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 83 Average Difference: -0.166 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 121.474 1.964 RESID 2 (L): HA 4.344 4.344 4.582 -0.238 RESID 2 (L): C 172.388 172.388 175.996 -3.608 RESID 2 (L): CA 52.560 52.560 55.024 -2.464 RESID 2 (L): CB 40.603 40.603 42.227 -1.623 RESID 2 (L): H 8.368 8.368 7.992 0.376 RESID 3 (S): N 119.868 119.868 119.674 0.194 RESID 3 (S): HA 4.748 4.748 4.682 0.066 RESID 3 (S): C 173.163 173.163 175.713 -2.550 RESID 3 (S): CA 53.523 53.523 57.456 -3.933 RESID 3 (S): CB 62.412 62.412 65.476 -3.064 RESID 3 (S): H 8.550 8.550 8.349 0.201 RESID 4 (C): N 120.408 120.408 123.016 -2.608 RESID 4 (C): HA 4.586 4.586 4.254 0.332 RESID 4 (C): C 175.067 175.067 176.875 -1.808 RESID 4 (C): CA 52.166 52.166 61.641 -9.475 RESID 4 (C): CB 30.372 30.372 27.334 3.038 RESID 4 (C): H 9.222 9.222 8.942 0.280 RESID 5 (G): N 110.663 110.663 107.177 3.486 RESID 5 (G): C 174.023 174.023 175.268 -1.245 RESID 5 (G): CA 44.577 44.577 47.008 -2.431 RESID 5 (G): H 8.721 8.721 8.503 0.218 RESID 6 (T): N 118.884 118.884 115.974 2.910 RESID 6 (T): HA 4.031 4.031 4.419 -0.388 RESID 6 (T): C 172.782 172.782 176.558 -3.776 RESID 6 (T): CA 62.801 62.801 63.954 -1.153 RESID 6 (T): CB 65.896 65.896 69.523 -3.627 RESID 6 (T): H 7.676 7.676 7.793 -0.117 RESID 7 (V): N 120.789 120.789 123.268 -2.479 RESID 7 (V): HA 3.607 3.607 3.820 -0.213 RESID 7 (V): C 174.356 174.356 177.398 -3.042 RESID 7 (V): CA 63.774 63.774 65.951 -2.176 RESID 7 (V): CB 28.610 28.610 31.638 -3.028 RESID 7 (V): H 7.280 7.280 7.237 0.043 RESID 8 (S): N 114.047 114.047 114.115 -0.068 RESID 8 (S): HA 3.858 3.858 4.111 -0.253 RESID 8 (S): C 173.948 173.948 175.923 -1.975 RESID 8 (S): CA 59.791 59.791 60.722 -0.931 RESID 8 (S): CB 59.242 59.242 62.884 -3.642 RESID 8 (S): H 8.501 8.501 7.650 0.851 RESID 9 (A): N 123.669 123.669 123.138 0.531 RESID 9 (A): HA 4.165 4.165 4.102 0.063 RESID 9 (A): C 177.740 177.740 179.216 -1.476 RESID 9 (A): CA 52.218 52.218 54.936 -2.718 RESID 9 (A): CB 15.348 15.348 18.252 -2.904 RESID 9 (A): H 7.685 7.685 7.724 -0.039 RESID 10 (D): N 118.653 118.653 117.227 1.426 RESID 10 (D): HA 4.414 4.414 4.482 -0.068 RESID 10 (D): C 173.327 173.327 177.770 -4.443 RESID 10 (D): CA 53.357 53.357 56.120 -2.764 RESID 10 (D): CB 35.579 35.579 40.364 -4.785 RESID 10 (D): H 8.161 8.161 7.830 0.331 RESID 11 (L): N 115.104 115.104 120.294 -5.190 RESID 11 (L): HA 4.183 4.183 4.149 0.034 RESID 11 (L): C 175.206 175.206 178.338 -3.132 RESID 11 (L): CA 51.360 51.360 56.441 -5.080 RESID 11 (L): CB 40.185 40.185 41.814 -1.629 RESID 11 (L): H 7.731 7.731 7.305 0.426 RESID 12 (A): N 124.133 124.133 122.837 1.296 RESID 12 (A): HA 4.309 4.309 4.092 0.217 RESID 12 (A): C 174.540 174.540 177.399 -2.859 RESID 12 (A): CA 54.075 54.075 56.834 -2.759 RESID 12 (A): CB 13.256 13.256 16.106 -2.850 RESID 12 (A): H 7.481 7.481 7.833 -0.352 RESID 13 (P): HA 4.674 4.674 4.482 0.192 RESID 13 (P): C 174.824 174.824 176.774 -1.950 RESID 13 (P): CA 61.982 61.982 64.556 -2.574 RESID 13 (P): CB 28.804 28.804 31.218 -2.414 RESID 14 (C): N 114.225 114.225 116.930 -2.705 RESID 14 (C): HA 4.722 4.722 4.640 0.082 RESID 14 (C): C 172.376 172.376 176.857 -4.481 RESID 14 (C): CA 51.481 51.481 60.550 -9.069 RESID 14 (C): CB 39.508 39.508 27.413 12.095 RESID 14 (C): H 8.938 8.938 7.662 1.276 RESID 15 (V): N 122.488 122.488 122.490 -0.002 RESID 15 (V): HA 3.350 3.350 3.608 -0.258 RESID 15 (V): C 173.644 173.644 177.720 -4.076 RESID 15 (V): CA 66.608 66.608 65.713 0.895 RESID 15 (V): CB 28.692 28.692 30.749 -2.057 RESID 15 (V): H 7.767 7.767 8.303 -0.536 RESID 16 (T): N 112.169 112.169 114.500 -2.331 RESID 16 (T): HA 4.012 4.012 3.913 0.099 RESID 16 (T): C 175.021 175.021 176.207 -1.186 RESID 16 (T): CA 63.879 63.879 66.393 -2.514 RESID 16 (T): CB 65.364 65.364 68.873 -3.509 RESID 16 (T): H 8.258 8.258 7.802 0.456 RESID 17 (Y): N 124.563 124.563 120.618 3.945 RESID 17 (Y): HA 4.265 4.265 4.362 -0.097 RESID 17 (Y): C 174.326 174.326 177.680 -3.354 RESID 17 (Y): CA 58.001 58.001 60.140 -2.139 RESID 17 (Y): CB 35.252 35.252 38.377 -3.125 RESID 17 (Y): H 8.280 8.280 8.107 0.173 RESID 18 (L): N 119.213 119.213 119.127 0.086 RESID 18 (L): HA 3.630 3.630 3.747 -0.117 RESID 18 (L): C 172.858 172.858 177.900 -5.042 RESID 18 (L): CA 54.171 54.171 56.937 -2.766 RESID 18 (L): CB 38.310 38.310 41.726 -3.416 RESID 18 (L): H 8.394 8.394 8.023 0.371 RESID 19 (Q): N 114.782 114.782 114.392 0.390 RESID 19 (Q): HA 4.582 4.582 4.448 0.134 RESID 19 (Q): C 172.754 172.754 175.454 -2.700 RESID 19 (Q): CA 52.320 52.320 54.950 -2.630 RESID 19 (Q): CB 27.954 27.954 29.584 -1.630 RESID 19 (Q): H 7.319 7.319 7.602 -0.283 RESID 20 (A): N 126.473 126.473 124.314 2.159 RESID 20 (A): HA 4.494 4.494 4.604 -0.110 RESID 20 (A): C 171.072 171.072 175.582 -4.510 RESID 20 (A): CA 48.862 48.862 50.255 -1.393 RESID 20 (A): CB 15.610 15.610 18.561 -2.951 RESID 20 (A): H 7.292 7.292 7.216 0.075 RESID 21 (P): HA 4.440 4.440 4.441 -0.001 RESID 21 (P): C 174.052 174.052 177.196 -3.144 RESID 21 (P): CA 59.522 59.522 61.860 -2.338 RESID 21 (P): CB 29.853 29.853 32.474 -2.621 RESID 22 (N): N 117.448 117.448 118.000 -0.552 RESID 22 (N): HA 4.754 4.754 4.593 0.161 RESID 22 (N): C 173.299 173.299 175.949 -2.650 RESID 22 (N): CA 51.478 51.478 55.296 -3.818 RESID 22 (N): CB 35.291 35.291 38.103 -2.812 RESID 22 (N): H 8.466 8.466 8.755 -0.289 RESID 23 (N): N 113.171 113.171 115.986 -2.815 RESID 23 (N): HA 4.555 4.555 4.651 -0.096 RESID 23 (N): C 172.210 172.210 175.051 -2.841 RESID 23 (N): CA 50.626 50.626 53.291 -2.665 RESID 23 (N): CB 34.278 34.278 38.350 -4.072 RESID 23 (N): H 8.187 8.187 8.180 0.007 RESID 24 (A): N 122.578 122.578 122.965 -0.387 RESID 24 (A): HA 4.394 4.394 4.526 -0.132 RESID 24 (A): C 173.708 173.708 176.530 -2.822 RESID 24 (A): CA 49.696 49.696 52.284 -2.588 RESID 24 (A): CB 18.288 18.288 20.180 -1.892 RESID 24 (A): H 7.381 7.381 7.526 -0.145 RESID 25 (S): N 115.237 115.237 115.313 -0.076 RESID 25 (S): HA 4.922 4.922 4.613 0.309 RESID 25 (S): C 181.107 181.107 172.346 8.761 RESID 25 (S): CA 53.033 53.033 55.456 -2.423 RESID 25 (S): CB 61.549 61.549 64.698 -3.149 RESID 25 (S): H 8.649 8.649 8.296 0.353 RESID 26 (P): HA 4.014 4.014 4.077 -0.063 RESID 26 (P): CA 57.292 57.292 60.881 -3.589 RESID 26 (P): CB 27.450 27.450 30.904 -3.454 RESID 27 (P): HA 4.881 4.881 4.689 0.192 RESID 27 (P): CA 58.500 58.500 60.724 -2.224 RESID 27 (P): CB 28.489 28.489 30.746 -2.257 RESID 28 (P): HA 4.421 4.421 4.331 0.090 RESID 28 (P): CA 64.505 64.505 66.528 -2.023 RESID 28 (P): CB 26.217 26.217 30.095 -3.878 RESID 29 (P): HA 4.477 4.477 4.402 0.075 RESID 29 (P): C 177.330 177.330 178.541 -1.211 RESID 29 (P): CA 62.883 62.883 65.152 -2.269 RESID 29 (P): CB 28.301 28.301 31.190 -2.889 RESID 30 (C): N 114.694 114.694 117.975 -3.281 RESID 30 (C): HA 4.456 4.456 4.288 0.168 RESID 30 (C): C 172.260 172.260 176.710 -4.450 RESID 30 (C): CA 55.585 55.585 61.496 -5.911 RESID 30 (C): CB 34.602 34.602 25.942 8.660 RESID 30 (C): H 7.637 7.637 7.620 0.017 RESID 31 (C): N 116.335 116.335 120.666 -4.331 RESID 31 (C): HA 4.607 4.607 4.006 0.601 RESID 31 (C): C 174.401 174.401 177.035 -2.634 RESID 31 (C): CA 51.858 51.858 63.792 -11.934 RESID 31 (C): CB 29.979 29.979 25.964 4.015 RESID 31 (C): H 7.083 7.083 7.999 -0.916 RESID 32 (A): N 121.738 121.738 121.403 0.335 RESID 32 (A): HA 4.070 4.070 3.968 0.102 RESID 32 (A): C 177.730 177.730 179.431 -1.701 RESID 32 (A): CA 52.557 52.557 55.235 -2.678 RESID 32 (A): CB 15.204 15.204 17.981 -2.777 RESID 32 (A): H 8.481 8.481 7.841 0.639 RESID 33 (G): N 108.715 108.715 106.784 1.931 RESID 33 (G): C 172.825 172.825 176.181 -3.356 RESID 33 (G): CA 44.748 44.748 47.222 -2.474 RESID 33 (G): H 7.683 7.683 7.806 -0.123 RESID 34 (V): N 121.079 121.079 121.325 -0.246 RESID 34 (V): HA 3.489 3.489 3.678 -0.189 RESID 34 (V): C 174.764 174.764 178.569 -3.805 RESID 34 (V): CA 63.930 63.930 66.286 -2.356 RESID 34 (V): CB 29.037 29.037 31.648 -2.611 RESID 34 (V): H 8.085 8.085 7.653 0.432 RESID 35 (K): N 117.845 117.845 119.160 -1.315 RESID 35 (K): HA 3.814 3.814 4.050 -0.236 RESID 35 (K): C 176.677 176.677 178.864 -2.187 RESID 35 (K): CA 57.849 57.849 59.287 -1.438 RESID 35 (K): CB 29.635 29.635 31.856 -2.221 RESID 35 (K): H 8.089 8.089 7.559 0.530 RESID 36 (K): N 120.507 120.507 120.539 -0.032 RESID 36 (K): HA 3.946 3.946 4.027 -0.081 RESID 36 (K): C 176.481 176.481 178.332 -1.851 RESID 36 (K): CA 56.889 56.889 59.124 -2.235 RESID 36 (K): CB 29.999 29.999 32.326 -2.327 RESID 36 (K): H 7.940 7.940 7.763 0.177 RESID 37 (L): N 121.929 121.929 120.284 1.645 RESID 37 (L): HA 4.012 4.012 3.990 0.022 RESID 37 (L): C 175.490 175.490 178.468 -2.978 RESID 37 (L): CA 55.567 55.567 57.963 -2.396 RESID 37 (L): CB 38.621 38.621 41.483 -2.861 RESID 37 (L): H 7.882 7.882 7.506 0.376 RESID 38 (L): N 117.061 117.061 119.107 -2.046 RESID 38 (L): HA 4.050 4.050 3.897 0.153 RESID 38 (L): C 177.275 177.275 177.892 -0.617 RESID 38 (L): CA 54.535 54.535 58.218 -3.683 RESID 38 (L): CB 38.448 38.448 41.595 -3.147 RESID 38 (L): H 7.812 7.812 7.957 -0.145 RESID 39 (A): N 119.986 119.986 118.078 1.908 RESID 39 (A): HA 4.105 4.105 4.245 -0.140 RESID 39 (A): C 175.721 175.721 178.360 -2.639 RESID 39 (A): CA 50.910 50.910 53.030 -2.120 RESID 39 (A): CB 15.545 15.545 18.971 -3.426 RESID 39 (A): H 7.914 7.914 7.560 0.354 RESID 40 (A): N 118.015 118.015 122.572 -4.557 RESID 40 (A): HA 4.266 4.266 4.224 0.042 RESID 40 (A): C 174.416 174.416 178.021 -3.605 RESID 40 (A): CA 49.886 49.886 53.299 -3.413 RESID 40 (A): CB 16.330 16.330 19.244 -2.914 RESID 40 (A): H 7.302 7.302 7.703 -0.401 RESID 41 (A): N 122.389 122.389 119.309 3.080 RESID 41 (A): HA 4.605 4.605 4.240 0.365 RESID 41 (A): C 172.709 172.709 176.200 -3.491 RESID 41 (A): CA 47.917 47.917 52.342 -4.425 RESID 41 (A): CB 15.072 15.072 19.851 -4.779 RESID 41 (A): H 7.304 7.304 7.974 -0.670 RESID 42 (T): N 113.142 113.142 111.507 1.635 RESID 42 (T): HA 4.422 4.422 4.395 0.027 RESID 42 (T): C 172.086 172.086 174.365 -2.279 RESID 42 (T): CA 59.772 59.772 61.932 -2.160 RESID 42 (T): CB 66.992 66.992 69.970 -2.978 RESID 42 (T): H 8.663 8.663 8.085 0.578 RESID 43 (T): N 111.501 111.501 113.388 -1.887 RESID 43 (T): HA 4.704 4.704 4.563 0.141 RESID 43 (T): C 172.283 172.283 175.290 -3.007 RESID 43 (T): CA 56.869 56.869 59.331 -2.462 RESID 43 (T): CB 69.211 69.211 71.546 -2.335 RESID 43 (T): H 7.705 7.705 7.546 0.159 RESID 44 (T): N 119.157 119.157 115.493 3.664 RESID 44 (T): HA 3.861 3.861 4.285 -0.424 RESID 44 (T): CA 66.420 66.420 67.585 -1.165 RESID 44 (T): CB 63.702 63.702 66.999 -3.297 RESID 44 (T): H 9.305 9.305 8.408 0.897 RESID 45 (P): HA 4.345 4.345 4.570 -0.225 RESID 45 (P): C 177.238 177.238 178.110 -0.872 RESID 45 (P): CA 63.192 63.192 65.137 -1.945 RESID 45 (P): CB 28.232 28.232 31.382 -3.150 RESID 46 (D): N 117.412 117.412 119.598 -2.186 RESID 46 (D): HA 4.571 4.571 4.429 0.141 RESID 46 (D): C 175.358 175.358 178.174 -2.816 RESID 46 (D): CA 54.436 54.436 56.754 -2.318 RESID 46 (D): CB 37.884 37.884 40.431 -2.546 RESID 46 (D): H 7.238 7.238 8.189 -0.951 RESID 47 (R): N 122.342 122.342 118.211 4.131 RESID 47 (R): HA 3.754 3.754 4.059 -0.305 RESID 47 (R): C 176.688 176.688 178.735 -2.047 RESID 47 (R): CA 57.351 57.351 58.820 -1.469 RESID 47 (R): CB 26.606 26.606 29.995 -3.389 RESID 47 (R): H 8.383 8.383 7.516 0.867 RESID 48 (Q): N 120.813 120.813 118.244 2.569 RESID 48 (Q): HA 3.650 3.650 4.003 -0.353 RESID 48 (Q): C 175.354 175.354 177.522 -2.168 RESID 48 (Q): CA 56.742 56.742 58.301 -1.559 RESID 48 (Q): CB 25.406 25.406 28.107 -2.701 RESID 48 (Q): H 8.176 8.176 7.665 0.511 RESID 49 (A): N 122.476 122.476 121.249 1.227 RESID 49 (A): HA 4.224 4.224 3.981 0.243 RESID 49 (A): C 177.581 177.581 179.119 -1.538 RESID 49 (A): CA 52.410 52.410 54.721 -2.311 RESID 49 (A): CB 15.305 15.305 18.012 -2.707 RESID 49 (A): H 8.079 8.079 7.469 0.610 RESID 50 (A): N 121.104 121.104 120.248 0.856 RESID 50 (A): HA 3.686 3.686 3.947 -0.261 RESID 50 (A): C 175.478 175.478 178.533 -3.055 RESID 50 (A): CA 53.344 53.344 55.219 -1.875 RESID 50 (A): CB 14.032 14.032 17.964 -3.932 RESID 50 (A): H 8.494 8.494 7.615 0.879 RESID 51 (C): N 117.063 117.063 115.893 1.170 RESID 51 (C): HA 4.091 4.091 4.152 -0.061 RESID 51 (C): C 173.692 173.692 176.301 -2.609 RESID 51 (C): CA 57.660 57.660 60.676 -3.016 RESID 51 (C): CB 34.278 34.278 25.358 8.919 RESID 51 (C): H 7.466 7.466 7.939 -0.473 RESID 52 (N): N 120.867 120.867 117.890 2.977 RESID 52 (N): HA 4.403 4.403 4.687 -0.284 RESID 52 (N): C 176.290 176.290 177.232 -0.942 RESID 52 (N): CA 54.177 54.177 55.855 -1.678 RESID 52 (N): CB 36.302 36.302 38.239 -1.937 RESID 52 (N): H 8.164 8.164 7.385 0.779 RESID 53 (C): N 119.542 119.542 119.263 0.279 RESID 53 (C): HA 4.543 4.543 4.203 0.340 RESID 53 (C): C 175.294 175.294 176.787 -1.493 RESID 53 (C): CA 53.637 53.637 62.765 -9.128 RESID 53 (C): CB 34.302 34.302 26.359 7.943 RESID 53 (C): H 8.974 8.974 8.046 0.928 RESID 54 (L): N 124.510 124.510 118.096 6.414 RESID 54 (L): HA 3.964 3.964 3.991 -0.027 RESID 54 (L): C 175.082 175.082 179.250 -4.168 RESID 54 (L): CA 55.725 55.725 57.317 -1.592 RESID 54 (L): CB 39.035 39.035 41.033 -1.998 RESID 54 (L): H 8.794 8.794 8.093 0.701 RESID 55 (K): N 120.615 120.615 118.165 2.450 RESID 55 (K): HA 3.929 3.929 3.987 -0.058 RESID 55 (K): C 176.860 176.860 178.279 -1.419 RESID 55 (K): CA 57.089 57.089 59.236 -2.147 RESID 55 (K): CB 30.420 30.420 32.326 -1.906 RESID 55 (K): H 8.119 8.119 7.434 0.685 RESID 56 (S): N 113.653 113.653 114.960 -1.307 RESID 56 (S): HA 4.202 4.202 4.292 -0.090 RESID 56 (S): C 175.009 175.009 176.772 -1.763 RESID 56 (S): CA 58.397 58.397 60.867 -2.470 RESID 56 (S): CB 60.063 60.063 63.153 -3.090 RESID 56 (S): H 7.746 7.746 7.566 0.180 RESID 57 (A): N 125.184 125.184 123.543 1.641 RESID 57 (A): HA 4.073 4.073 4.174 -0.101 RESID 57 (A): C 177.735 177.735 179.192 -1.457 RESID 57 (A): CA 52.222 52.222 54.328 -2.106 RESID 57 (A): CB 14.710 14.710 18.238 -3.528 RESID 57 (A): H 8.370 8.370 7.796 0.574 RESID 58 (A): N 119.288 119.288 121.338 -2.050 RESID 58 (A): HA 3.873 3.873 4.112 -0.238 RESID 58 (A): C 176.201 176.201 179.622 -3.421 RESID 58 (A): CA 52.154 52.154 54.517 -2.363 RESID 58 (A): CB 13.944 13.944 18.453 -4.509 RESID 58 (A): H 8.355 8.355 7.774 0.581 RESID 59 (G): N 101.896 101.896 103.628 -1.732 RESID 59 (G): C 171.619 171.619 175.408 -3.789 RESID 59 (G): CA 43.245 43.245 44.962 -1.717 RESID 59 (G): H 7.613 7.613 7.687 -0.074 RESID 60 (S): N 114.297 114.297 115.322 -1.025 RESID 60 (S): HA 4.548 4.548 4.576 -0.028 RESID 60 (S): C 171.232 171.232 173.885 -2.653 RESID 60 (S): CA 55.817 55.817 58.186 -2.369 RESID 60 (S): CB 61.793 61.793 63.889 -2.096 RESID 60 (S): H 7.570 7.570 7.908 -0.338 RESID 61 (I): N 125.096 125.096 124.727 0.369 RESID 61 (I): HA 4.272 4.272 4.406 -0.134 RESID 61 (I): C 170.966 170.966 174.233 -3.267 RESID 61 (I): CA 56.364 56.364 58.260 -1.896 RESID 61 (I): CB 36.307 36.307 38.722 -2.415 RESID 61 (I): H 7.222 7.222 7.403 -0.181 RESID 62 (P): HA 4.317 4.317 4.480 -0.163 RESID 62 (P): C 173.935 173.935 176.361 -2.426 RESID 62 (P): CA 60.634 60.634 63.376 -2.742 RESID 62 (P): CB 29.399 29.399 31.580 -2.181 RESID 63 (K): N 115.837 115.837 117.503 -1.666 RESID 63 (K): HA 3.916 3.916 3.827 0.089 RESID 63 (K): C 172.800 172.800 176.292 -3.492 RESID 63 (K): CA 53.303 53.303 56.390 -3.087 RESID 63 (K): CB 26.973 26.973 29.824 -2.851 RESID 63 (K): H 8.584 8.584 8.557 0.027 RESID 64 (L): N 118.672 118.672 121.128 -2.456 RESID 64 (L): HA 3.625 3.625 4.119 -0.494 RESID 64 (L): C 173.690 173.690 176.613 -2.923 RESID 64 (L): CA 53.929 53.929 55.820 -1.891 RESID 64 (L): CB 39.878 39.878 42.179 -2.301 RESID 64 (L): H 7.116 7.116 7.617 -0.501 RESID 65 (N): N 125.562 125.562 125.179 0.383 RESID 65 (N): HA 4.879 4.879 4.977 -0.098 RESID 65 (N): C 174.338 174.338 176.143 -1.805 RESID 65 (N): CA 48.862 48.862 51.562 -2.700 RESID 65 (N): CB 34.238 34.238 38.660 -4.422 RESID 65 (N): H 9.348 9.348 8.667 0.681 RESID 66 (T): N 118.448 118.448 117.257 1.191 RESID 66 (T): HA 3.840 3.840 3.872 -0.032 RESID 66 (T): C 174.820 174.820 175.809 -0.989 RESID 66 (T): CA 62.576 62.576 65.266 -2.690 RESID 66 (T): CB 65.348 65.348 68.631 -3.283 RESID 66 (T): H 8.735 8.735 8.443 0.292 RESID 67 (N): N 121.545 121.545 119.366 2.179 RESID 67 (N): HA 4.460 4.460 4.460 0.000 RESID 67 (N): C 174.825 174.825 178.078 -3.253 RESID 67 (N): CA 53.781 53.781 55.916 -2.135 RESID 67 (N): CB 35.495 35.495 38.593 -3.098 RESID 67 (N): H 8.229 8.229 7.965 0.264 RESID 68 (N): N 122.399 122.399 118.081 4.318 RESID 68 (N): HA 4.463 4.463 4.462 0.001 RESID 68 (N): C 175.357 175.357 176.223 -0.866 RESID 68 (N): CA 52.009 52.009 55.588 -3.579 RESID 68 (N): CB 32.853 32.853 37.925 -5.072 RESID 68 (N): H 7.153 7.153 8.089 -0.936 RESID 69 (A): N 123.588 123.588 119.630 3.958 RESID 69 (A): HA 3.930 3.930 4.162 -0.232 RESID 69 (A): C 175.919 175.919 178.651 -2.732 RESID 69 (A): CA 53.087 53.087 54.376 -1.289 RESID 69 (A): CB 14.867 14.867 18.367 -3.500 RESID 69 (A): H 7.942 7.942 7.304 0.638 RESID 70 (A): N 117.736 117.736 119.792 -2.056 RESID 70 (A): HA 4.250 4.250 4.122 0.128 RESID 70 (A): C 176.704 176.704 178.522 -1.818 RESID 70 (A): CA 51.706 51.706 54.211 -2.505 RESID 70 (A): CB 15.507 15.507 19.125 -3.618 RESID 70 (A): H 7.574 7.574 7.446 0.128 RESID 71 (A): N 117.858 117.858 121.298 -3.440 RESID 71 (A): HA 4.321 4.321 4.333 -0.012 RESID 71 (A): C 175.190 175.190 179.303 -4.113 RESID 71 (A): CA 50.142 50.142 53.912 -3.770 RESID 71 (A): CB 16.908 16.908 18.398 -1.490 RESID 71 (A): H 7.676 7.676 7.358 0.318 RESID 72 (L): N 117.566 117.566 121.211 -3.645 RESID 72 (L): HA 4.097 4.097 3.959 0.138 RESID 72 (L): C 170.406 170.406 175.596 -5.190 RESID 72 (L): CA 57.688 57.688 60.141 -2.453 RESID 72 (L): CB 36.632 36.632 40.252 -3.620 RESID 72 (L): H 7.494 7.494 7.842 -0.348 RESID 73 (P): HA 3.793 3.793 4.263 -0.470 RESID 73 (P): C 176.416 176.416 178.910 -2.494 RESID 73 (P): CA 64.431 64.431 65.281 -0.850 RESID 73 (P): CB 27.928 27.928 31.096 -3.167 RESID 74 (G): N 106.170 106.170 107.656 -1.486 RESID 74 (G): C 176.081 176.081 176.477 -0.396 RESID 74 (G): CA 44.577 44.577 46.970 -2.393 RESID 74 (G): H 8.374 8.374 7.712 0.662 RESID 75 (K): N 121.379 121.379 118.990 2.389 RESID 75 (K): HA 4.162 4.162 4.117 0.045 RESID 75 (K): C 175.735 175.735 177.808 -2.073 RESID 75 (K): CA 56.053 56.053 58.243 -2.190 RESID 75 (K): CB 30.087 30.087 32.027 -1.940 RESID 75 (K): H 8.417 8.417 8.315 0.102 RESID 76 (C): N 115.021 115.021 114.588 0.433 RESID 76 (C): HA 4.895 4.895 4.447 0.448 RESID 76 (C): C 172.300 172.300 175.210 -2.910 RESID 76 (C): CA 49.730 49.730 59.187 -9.457 RESID 76 (C): CB 32.817 32.817 27.907 4.910 RESID 76 (C): H 7.756 7.756 7.696 0.060 RESID 77 (G): N 109.352 109.352 108.178 1.174 RESID 77 (G): C 171.753 171.753 174.031 -2.278 RESID 77 (G): CA 43.794 43.794 45.138 -1.344 RESID 77 (G): H 7.894 7.894 8.069 -0.175 RESID 78 (V): N 115.528 115.528 117.864 -2.336 RESID 78 (V): HA 4.491 4.491 4.319 0.172 RESID 78 (V): C 171.256 171.256 174.836 -3.580 RESID 78 (V): CA 56.800 56.800 62.008 -5.208 RESID 78 (V): CB 31.741 31.741 32.665 -0.924 RESID 78 (V): H 8.137 8.137 7.414 0.723 RESID 79 (S): N 116.418 116.418 120.427 -4.009 RESID 79 (S): HA 4.583 4.583 4.632 -0.049 RESID 79 (S): C 170.681 170.681 173.984 -3.303 RESID 79 (S): CA 54.258 54.258 57.271 -3.013 RESID 79 (S): CB 61.468 61.468 64.106 -2.638 RESID 79 (S): H 8.124 8.124 8.240 -0.116 RESID 80 (I): N 120.257 120.257 120.731 -0.474 RESID 80 (I): HA 4.639 4.639 4.587 0.052 RESID 80 (I): C 172.830 172.830 173.995 -1.165 RESID 80 (I): CA 55.333 55.333 58.394 -3.061 RESID 80 (I): CB 38.093 38.093 38.984 -0.891 RESID 80 (I): H 8.089 8.089 8.094 -0.005 RESID 81 (P): HA 4.547 4.547 4.411 0.136 RESID 81 (P): C 171.325 171.325 176.046 -4.721 RESID 81 (P): CA 60.903 60.903 64.156 -3.253 RESID 81 (P): CB 27.693 27.693 32.355 -4.662 RESID 82 (Y): N 115.259 115.259 115.372 -0.113 RESID 82 (Y): HA 4.732 4.732 4.733 -0.001 RESID 82 (Y): C 170.187 170.187 173.998 -3.811 RESID 82 (Y): CA 51.930 51.930 56.157 -4.227 RESID 82 (Y): CB 37.275 37.275 39.756 -2.481 RESID 82 (Y): H 6.642 6.642 7.270 -0.628 RESID 83 (K): N 116.992 116.992 117.769 -0.777 RESID 83 (K): HA 4.464 4.464 4.579 -0.115 RESID 83 (K): C 174.342 174.342 176.088 -1.746 RESID 83 (K): CA 51.653 51.653 54.635 -2.982 RESID 83 (K): CB 31.513 31.513 36.620 -5.107 RESID 83 (K): H 8.301 8.301 8.663 -0.362 RESID 84 (I): N 126.906 126.906 124.029 2.877 RESID 84 (I): HA 3.913 3.913 4.306 -0.393 RESID 84 (I): C 170.945 170.945 174.854 -3.909 RESID 84 (I): CA 59.761 59.761 61.255 -1.494 RESID 84 (I): CB 33.534 33.534 36.029 -2.495 RESID 84 (I): H 9.304 9.304 8.797 0.507 RESID 85 (S): N 120.246 120.246 116.173 4.073 RESID 85 (S): HA 4.563 4.563 4.912 -0.349 RESID 85 (S): C 171.695 171.695 175.377 -3.682 RESID 85 (S): CA 53.394 53.394 56.363 -2.969 RESID 85 (S): CB 61.638 61.638 66.531 -4.894 RESID 85 (S): H 7.256 7.256 7.707 -0.451 RESID 86 (T): N 115.458 115.458 114.554 0.904 RESID 86 (T): HA 4.147 4.147 4.128 0.019 RESID 86 (T): C 172.663 172.663 175.526 -2.863 RESID 86 (T): CA 61.527 61.527 64.343 -2.816 RESID 86 (T): CB 65.858 65.858 68.688 -2.830 RESID 86 (T): H 8.819 8.819 8.716 0.103 RESID 87 (S): N 114.029 114.029 113.449 0.580 RESID 87 (S): HA 4.524 4.524 4.458 0.066 RESID 87 (S): C 172.010 172.010 174.695 -2.685 RESID 87 (S): CA 55.408 55.408 58.477 -3.069 RESID 87 (S): CB 61.144 61.144 63.405 -2.261 RESID 87 (S): H 8.239 8.239 7.866 0.373 RESID 88 (T): N 120.831 120.831 118.334 2.497 RESID 88 (T): HA 3.808 3.808 4.311 -0.503 RESID 88 (T): C 181.273 181.273 173.988 7.285 RESID 88 (T): CA 61.409 61.409 63.480 -2.071 RESID 88 (T): CB 67.556 67.556 69.594 -2.038 RESID 88 (T): H 7.142 7.142 7.386 -0.244 RESID 89 (N): N 124.818 124.818 125.141 -0.323 RESID 89 (N): HA 4.819 4.819 4.782 0.037 RESID 89 (N): C 173.325 173.325 175.976 -2.651 RESID 89 (N): CA 48.483 48.483 52.205 -3.722 RESID 89 (N): CB 34.958 34.958 37.505 -2.547 RESID 89 (N): H 8.754 8.754 8.717 0.037 RESID 90 (C): N 123.361 123.361 122.933 0.428 RESID 90 (C): HA 4.174 4.174 4.136 0.038 RESID 90 (C): C 172.573 172.573 176.094 -3.521 RESID 90 (C): CA 54.158 54.158 60.959 -6.801 RESID 90 (C): CB 36.687 36.687 26.382 10.305 RESID 90 (C): H 8.790 8.790 8.366 0.424 RESID 91 (N): N 115.199 115.199 117.066 -1.867 RESID 91 (N): HA 4.578 4.578 4.518 0.060 RESID 91 (N): C 173.584 173.584 176.096 -2.512 RESID 91 (N): CA 52.264 52.264 55.319 -3.055 RESID 91 (N): CB 35.690 35.690 38.370 -2.680 RESID 91 (N): H 8.320 8.320 8.141 0.179 RESID 92 (T): N 107.497 107.497 111.069 -3.572 RESID 92 (T): HA 4.388 4.388 4.341 0.047 RESID 92 (T): C 171.702 171.702 174.439 -2.737 RESID 92 (T): CA 58.280 58.280 61.660 -3.380 RESID 92 (T): CB 66.107 66.107 69.215 -3.107 RESID 92 (T): H 7.338 7.338 7.851 -0.513 RESID 93 (V): N 123.151 123.151 121.977 1.174 RESID 93 (V): HA 3.667 3.667 4.105 -0.438 RESID 93 (V): C 172.207 172.207 176.308 -4.101 RESID 93 (V): CA 59.846 59.846 61.932 -2.086 RESID 93 (V): CB 29.999 29.999 32.761 -2.763 RESID 93 (V): H 6.806 6.806 7.367 -0.561 RESID 94 (R): N 127.129 127.129 125.171 1.958 RESID 94 (R): HA 4.339 4.339 4.124 0.215 RESID 94 (R): C 171.859 171.859 176.451 -4.592 RESID 94 (R): CA 52.395 52.395 55.403 -3.008 RESID 94 (R): CB 26.973 26.973 30.372 -3.399 RESID 94 (R): H 8.201 8.201 8.406 -0.205 N HA C CA CB H RESID 3 (S): 0.194 0.066 -2.550 -3.933 -3.064 0.201 RESID 4 (C): -2.608 0.332 -1.808 -9.475 3.038 0.280 RESID 5 (G): 3.486 ----- -1.245 -2.431 ----- 0.218 RESID 6 (T): 2.910 -0.388 -3.776 -1.153 -3.627 -0.117 RESID 7 (V): -2.479 -0.213 -3.042 -2.176 -3.028 0.043 RESID 8 (S): -0.068 -0.253 -1.975 -0.931 -3.642 0.851 RESID 9 (A): 0.531 0.063 -1.476 -2.718 -2.904 -0.039 RESID 10 (D): 1.426 -0.068 -4.443 -2.764 -4.785 0.331 RESID 11 (L): -5.190 0.034 -3.132 -5.080 -1.629 0.426 RESID 12 (A): 1.296 0.217 -2.859 -2.759 -2.850 -0.352 RESID 13 (P): ----- 0.192 -1.950 -2.574 -2.414 ----- RESID 14 (C): -2.705 0.082 -4.481 -9.069 12.095 1.276 RESID 15 (V): -0.002 -0.258 -4.076 0.895 -2.057 -0.536 RESID 16 (T): -2.331 0.099 -1.186 -2.514 -3.509 0.456 RESID 17 (Y): 3.945 -0.097 -3.354 -2.139 -3.125 0.173 RESID 18 (L): 0.086 -0.117 -5.042 -2.766 -3.416 0.371 RESID 19 (Q): 0.390 0.134 -2.700 -2.630 -1.630 -0.283 RESID 20 (A): 2.159 -0.110 -4.510 -1.393 -2.951 0.075 RESID 21 (P): ----- -0.001 -3.144 -2.338 -2.621 ----- RESID 22 (N): -0.552 0.161 -2.650 -3.818 -2.812 -0.289 RESID 23 (N): -2.815 -0.096 -2.841 -2.665 -4.072 0.007 RESID 24 (A): -0.387 -0.132 -2.822 -2.588 -1.892 -0.145 RESID 25 (S): -0.076 0.309 8.761 -2.423 -3.149 0.353 RESID 26 (P): ----- -0.063 ----- -3.589 -3.454 ----- RESID 27 (P): ----- 0.192 ----- -2.224 -2.257 ----- RESID 28 (P): ----- 0.090 ----- -2.023 -3.878 ----- RESID 29 (P): ----- 0.075 -1.211 -2.269 -2.889 ----- RESID 30 (C): -3.281 0.168 -4.450 -5.911 8.660 0.017 RESID 31 (C): -4.331 0.601 -2.634 -11.934 4.015 -0.916 RESID 32 (A): 0.335 0.102 -1.701 -2.678 -2.777 0.639 RESID 33 (G): 1.931 ----- -3.356 -2.474 ----- -0.123 RESID 34 (V): -0.246 -0.189 -3.805 -2.356 -2.611 0.432 RESID 35 (K): -1.315 -0.236 -2.187 -1.438 -2.221 0.530 RESID 36 (K): -0.032 -0.081 -1.851 -2.235 -2.327 0.177 RESID 37 (L): 1.645 0.022 -2.978 -2.396 -2.861 0.376 RESID 38 (L): -2.046 0.153 -0.617 -3.683 -3.147 -0.145 RESID 39 (A): 1.908 -0.140 -2.639 -2.120 -3.426 0.354 RESID 40 (A): -4.557 0.042 -3.605 -3.413 -2.914 -0.401 RESID 41 (A): 3.080 0.365 -3.491 -4.425 -4.779 -0.670 RESID 42 (T): 1.635 0.027 -2.279 -2.160 -2.978 0.578 RESID 43 (T): -1.887 0.141 -3.007 -2.462 -2.335 0.159 RESID 44 (T): 3.664 -0.424 ----- -1.165 -3.297 0.897 RESID 45 (P): ----- -0.225 -0.872 -1.945 -3.150 ----- RESID 46 (D): -2.186 0.141 -2.816 -2.318 -2.546 -0.951 RESID 47 (R): 4.131 -0.305 -2.047 -1.469 -3.389 0.867 RESID 48 (Q): 2.569 -0.353 -2.168 -1.559 -2.701 0.511 RESID 49 (A): 1.227 0.243 -1.538 -2.311 -2.707 0.610 RESID 50 (A): 0.856 -0.261 -3.055 -1.875 -3.932 0.879 RESID 51 (C): 1.170 -0.061 -2.609 -3.016 8.919 -0.473 RESID 52 (N): 2.977 -0.284 -0.942 -1.678 -1.937 0.779 RESID 53 (C): 0.279 0.340 -1.493 -9.128 7.943 0.928 RESID 54 (L): 6.414 -0.027 -4.168 -1.592 -1.998 0.701 RESID 55 (K): 2.450 -0.058 -1.419 -2.147 -1.906 0.685 RESID 56 (S): -1.307 -0.090 -1.763 -2.470 -3.090 0.180 RESID 57 (A): 1.641 -0.101 -1.457 -2.106 -3.528 0.574 RESID 58 (A): -2.050 -0.238 -3.421 -2.363 -4.509 0.581 RESID 59 (G): -1.732 ----- -3.789 -1.717 ----- -0.074 RESID 60 (S): -1.025 -0.028 -2.653 -2.369 -2.096 -0.338 RESID 61 (I): 0.369 -0.134 -3.267 -1.896 -2.415 -0.181 RESID 62 (P): ----- -0.163 -2.426 -2.742 -2.181 ----- RESID 63 (K): -1.666 0.089 -3.492 -3.087 -2.851 0.027 RESID 64 (L): -2.456 -0.494 -2.923 -1.891 -2.301 -0.501 RESID 65 (N): 0.383 -0.098 -1.805 -2.700 -4.422 0.681 RESID 66 (T): 1.191 -0.032 -0.989 -2.690 -3.283 0.292 RESID 67 (N): 2.179 0.000 -3.253 -2.135 -3.098 0.264 RESID 68 (N): 4.318 0.001 -0.866 -3.579 -5.072 -0.936 RESID 69 (A): 3.958 -0.232 -2.732 -1.289 -3.500 0.638 RESID 70 (A): -2.056 0.128 -1.818 -2.505 -3.618 0.128 RESID 71 (A): -3.440 -0.012 -4.113 -3.770 -1.490 0.318 RESID 72 (L): -3.645 0.138 -5.190 -2.453 -3.620 -0.348 RESID 73 (P): ----- -0.470 -2.494 -0.850 -3.167 ----- RESID 74 (G): -1.486 ----- -0.396 -2.393 ----- 0.662 RESID 75 (K): 2.389 0.045 -2.073 -2.190 -1.940 0.102 RESID 76 (C): 0.433 0.448 -2.910 -9.457 4.910 0.060 RESID 77 (G): 1.174 ----- -2.278 -1.344 ----- -0.175 RESID 78 (V): -2.336 0.172 -3.580 -5.208 -0.924 0.723 RESID 79 (S): -4.009 -0.049 -3.303 -3.013 -2.638 -0.116 RESID 80 (I): -0.474 0.052 -1.165 -3.061 -0.891 -0.005 RESID 81 (P): ----- 0.136 -4.721 -3.253 -4.662 ----- RESID 82 (Y): -0.113 -0.001 -3.811 -4.227 -2.481 -0.628 RESID 83 (K): -0.777 -0.115 -1.746 -2.982 -5.107 -0.362 RESID 84 (I): 2.877 -0.393 -3.909 -1.494 -2.495 0.507 RESID 85 (S): 4.073 -0.349 -3.682 -2.969 -4.894 -0.451 RESID 86 (T): 0.904 0.019 -2.863 -2.816 -2.830 0.103 RESID 87 (S): 0.580 0.066 -2.685 -3.069 -2.261 0.373 RESID 88 (T): 2.497 -0.503 7.285 -2.071 -2.038 -0.244 RESID 89 (N): -0.323 0.037 -2.651 -3.722 -2.547 0.037 RESID 90 (C): 0.428 0.038 -3.521 -6.801 10.305 0.424 RESID 91 (N): -1.867 0.060 -2.512 -3.055 -2.680 0.179 RESID 92 (T): -3.572 0.047 -2.737 -3.380 -3.107 -0.513 RESID 93 (V): 1.174 -0.438 -4.101 -2.086 -2.763 -0.561 RESID 94 (R): 1.958 0.215 -4.592 -3.008 -3.399 -0.205 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 83 Average Difference: -0.166 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 98 Average Difference: 0.003 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 3.163 ppm Count: 89 Average Difference: 2.508 +/- 1.938 ppm DATA CS_STAT_INFO CA RMS: 3.552 ppm Count: 93 Average Difference: 2.969 +/- 1.960 ppm DATA CS_STAT_INFO CB RMS: 3.804 ppm Count: 88 Average Difference: 1.991 +/- 3.260 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 83 Average Difference: -0.137 +/- 0.473 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 122.391 1.047 RESID 2 (L): HA 4.344 4.344 4.655 -0.311 RESID 2 (L): C 172.388 172.388 176.126 -3.738 RESID 2 (L): CA 52.560 52.560 55.245 -2.685 RESID 2 (L): CB 40.603 40.603 42.581 -1.978 RESID 2 (L): H 8.368 8.368 8.640 -0.272 RESID 3 (S): N 119.868 119.868 119.384 0.484 RESID 3 (S): HA 4.748 4.748 4.645 0.103 RESID 3 (S): C 173.163 173.163 175.965 -2.802 RESID 3 (S): CA 53.523 53.523 57.072 -3.549 RESID 3 (S): CB 62.412 62.412 65.025 -2.613 RESID 3 (S): H 8.550 8.550 8.269 0.281 RESID 4 (C): N 120.408 120.408 127.050 -6.642 RESID 4 (C): HA 4.586 4.586 4.314 0.272 RESID 4 (C): C 175.067 175.067 177.230 -2.163 RESID 4 (C): CA 52.166 52.166 60.661 -8.495 RESID 4 (C): CB 30.372 30.372 26.543 3.829 RESID 4 (C): H 9.222 9.222 9.009 0.213 RESID 5 (G): N 110.663 110.663 107.307 3.356 RESID 5 (G): C 174.023 174.023 175.243 -1.220 RESID 5 (G): CA 44.577 44.577 47.428 -2.851 RESID 5 (G): H 8.721 8.721 8.002 0.719 RESID 6 (T): N 118.884 118.884 115.916 2.968 RESID 6 (T): HA 4.031 4.031 4.454 -0.422 RESID 6 (T): C 172.782 172.782 176.800 -4.018 RESID 6 (T): CA 62.801 62.801 64.199 -1.398 RESID 6 (T): CB 65.896 65.896 69.344 -3.448 RESID 6 (T): H 7.676 7.676 7.793 -0.117 RESID 7 (V): N 120.789 120.789 123.168 -2.379 RESID 7 (V): HA 3.607 3.607 3.675 -0.068 RESID 7 (V): C 174.356 174.356 177.415 -3.059 RESID 7 (V): CA 63.774 63.774 66.529 -2.755 RESID 7 (V): CB 28.610 28.610 30.974 -2.365 RESID 7 (V): H 7.280 7.280 7.425 -0.145 RESID 8 (S): N 114.047 114.047 115.367 -1.320 RESID 8 (S): HA 3.858 3.858 4.110 -0.252 RESID 8 (S): C 173.948 173.948 175.985 -2.037 RESID 8 (S): CA 59.791 59.791 61.323 -1.532 RESID 8 (S): CB 59.242 59.242 62.927 -3.685 RESID 8 (S): H 8.501 8.501 8.324 0.177 RESID 9 (A): N 123.669 123.669 122.913 0.756 RESID 9 (A): HA 4.165 4.165 4.120 0.045 RESID 9 (A): C 177.740 177.740 178.919 -1.179 RESID 9 (A): CA 52.218 52.218 54.545 -2.327 RESID 9 (A): CB 15.348 15.348 18.408 -3.060 RESID 9 (A): H 7.685 7.685 7.556 0.129 RESID 10 (D): N 118.653 118.653 117.586 1.067 RESID 10 (D): HA 4.414 4.414 4.494 -0.080 RESID 10 (D): C 173.327 173.327 177.488 -4.161 RESID 10 (D): CA 53.357 53.357 55.997 -2.640 RESID 10 (D): CB 35.579 35.579 41.608 -6.029 RESID 10 (D): H 8.161 8.161 8.099 0.062 RESID 11 (L): N 115.104 115.104 120.429 -5.325 RESID 11 (L): HA 4.183 4.183 4.188 -0.005 RESID 11 (L): C 175.206 175.206 177.923 -2.717 RESID 11 (L): CA 51.360 51.360 56.260 -4.900 RESID 11 (L): CB 40.185 40.185 41.348 -1.163 RESID 11 (L): H 7.731 7.731 7.362 0.369 RESID 12 (A): N 124.133 124.133 122.840 1.293 RESID 12 (A): HA 4.309 4.309 4.096 0.213 RESID 12 (A): C 174.540 174.540 177.093 -2.553 RESID 12 (A): CA 54.075 54.075 56.804 -2.729 RESID 12 (A): CB 13.256 13.256 16.341 -3.085 RESID 12 (A): H 7.481 7.481 7.974 -0.493 RESID 13 (P): HA 4.674 4.674 4.479 0.195 RESID 13 (P): C 174.824 174.824 176.584 -1.760 RESID 13 (P): CA 61.982 61.982 64.462 -2.480 RESID 13 (P): CB 28.804 28.804 31.253 -2.449 RESID 14 (C): N 114.225 114.225 116.166 -1.941 RESID 14 (C): HA 4.722 4.722 4.699 0.023 RESID 14 (C): C 172.376 172.376 176.481 -4.105 RESID 14 (C): CA 51.481 51.481 59.658 -8.177 RESID 14 (C): CB 39.508 39.508 27.581 11.927 RESID 14 (C): H 8.938 8.938 7.651 1.287 RESID 15 (V): N 122.488 122.488 121.829 0.659 RESID 15 (V): HA 3.350 3.350 3.575 -0.225 RESID 15 (V): C 173.644 173.644 177.343 -3.699 RESID 15 (V): CA 66.608 66.608 67.525 -0.917 RESID 15 (V): CB 28.692 28.692 31.783 -3.091 RESID 15 (V): H 7.767 7.767 7.718 0.049 RESID 16 (T): N 112.169 112.169 114.369 -2.200 RESID 16 (T): HA 4.012 4.012 3.946 0.066 RESID 16 (T): C 175.021 175.021 175.875 -0.854 RESID 16 (T): CA 63.879 63.879 65.919 -2.040 RESID 16 (T): CB 65.364 65.364 68.920 -3.556 RESID 16 (T): H 8.258 8.258 8.142 0.116 RESID 17 (Y): N 124.563 124.563 120.549 4.014 RESID 17 (Y): HA 4.265 4.265 4.352 -0.087 RESID 17 (Y): C 174.326 174.326 177.446 -3.120 RESID 17 (Y): CA 58.001 58.001 60.157 -2.156 RESID 17 (Y): CB 35.252 35.252 38.222 -2.970 RESID 17 (Y): H 8.280 8.280 8.213 0.067 RESID 18 (L): N 119.213 119.213 118.982 0.231 RESID 18 (L): HA 3.630 3.630 3.737 -0.107 RESID 18 (L): C 172.858 172.858 178.448 -5.590 RESID 18 (L): CA 54.171 54.171 57.257 -3.086 RESID 18 (L): CB 38.310 38.310 41.556 -3.246 RESID 18 (L): H 8.394 8.394 7.706 0.688 RESID 19 (Q): N 114.782 114.782 115.012 -0.230 RESID 19 (Q): HA 4.582 4.582 4.325 0.257 RESID 19 (Q): C 172.754 172.754 175.611 -2.857 RESID 19 (Q): CA 52.320 52.320 55.749 -3.429 RESID 19 (Q): CB 27.954 27.954 29.712 -1.758 RESID 19 (Q): H 7.319 7.319 7.542 -0.223 RESID 20 (A): N 126.473 126.473 123.221 3.252 RESID 20 (A): HA 4.494 4.494 4.575 -0.081 RESID 20 (A): C 171.072 171.072 175.248 -4.176 RESID 20 (A): CA 48.862 48.862 49.997 -1.135 RESID 20 (A): CB 15.610 15.610 18.634 -3.024 RESID 20 (A): H 7.292 7.292 7.140 0.152 RESID 21 (P): HA 4.440 4.440 4.452 -0.012 RESID 21 (P): C 174.052 174.052 177.121 -3.069 RESID 21 (P): CA 59.522 59.522 61.912 -2.390 RESID 21 (P): CB 29.853 29.853 32.306 -2.453 RESID 22 (N): N 117.448 117.448 117.546 -0.098 RESID 22 (N): HA 4.754 4.754 4.575 0.179 RESID 22 (N): C 173.299 173.299 175.547 -2.248 RESID 22 (N): CA 51.478 51.478 55.135 -3.657 RESID 22 (N): CB 35.291 35.291 37.920 -2.629 RESID 22 (N): H 8.466 8.466 8.744 -0.278 RESID 23 (N): N 113.171 113.171 116.658 -3.487 RESID 23 (N): HA 4.555 4.555 4.671 -0.116 RESID 23 (N): C 172.210 172.210 175.101 -2.891 RESID 23 (N): CA 50.626 50.626 53.380 -2.754 RESID 23 (N): CB 34.278 34.278 38.508 -4.230 RESID 23 (N): H 8.187 8.187 8.208 -0.021 RESID 24 (A): N 122.578 122.578 123.340 -0.762 RESID 24 (A): HA 4.394 4.394 4.459 -0.065 RESID 24 (A): C 173.708 173.708 176.633 -2.925 RESID 24 (A): CA 49.696 49.696 52.073 -2.377 RESID 24 (A): CB 18.288 18.288 20.245 -1.957 RESID 24 (A): H 7.381 7.381 7.582 -0.201 RESID 25 (S): N 115.237 115.237 115.547 -0.310 RESID 25 (S): HA 4.922 4.922 4.665 0.257 RESID 25 (S): C 181.107 181.107 172.504 8.603 RESID 25 (S): CA 53.033 53.033 56.148 -3.115 RESID 25 (S): CB 61.549 61.549 64.223 -2.674 RESID 25 (S): H 8.649 8.649 8.305 0.344 RESID 26 (P): HA 4.014 4.014 4.392 -0.378 RESID 26 (P): CA 57.292 57.292 60.993 -3.701 RESID 26 (P): CB 27.450 27.450 30.763 -3.313 RESID 27 (P): HA 4.881 4.881 4.732 0.149 RESID 27 (P): CA 58.500 58.500 60.937 -2.437 RESID 27 (P): CB 28.489 28.489 30.852 -2.362 RESID 28 (P): HA 4.421 4.421 4.258 0.163 RESID 28 (P): CA 64.505 64.505 66.505 -2.001 RESID 28 (P): CB 26.217 26.217 29.802 -3.585 RESID 29 (P): HA 4.477 4.477 4.412 0.065 RESID 29 (P): C 177.330 177.330 178.590 -1.260 RESID 29 (P): CA 62.883 62.883 65.179 -2.296 RESID 29 (P): CB 28.301 28.301 31.182 -2.881 RESID 30 (C): N 114.694 114.694 117.986 -3.292 RESID 30 (C): HA 4.456 4.456 4.264 0.192 RESID 30 (C): C 172.260 172.260 176.643 -4.383 RESID 30 (C): CA 55.585 55.585 61.707 -6.122 RESID 30 (C): CB 34.602 34.602 25.984 8.618 RESID 30 (C): H 7.637 7.637 7.614 0.023 RESID 31 (C): N 116.335 116.335 120.792 -4.457 RESID 31 (C): HA 4.607 4.607 4.094 0.513 RESID 31 (C): C 174.401 174.401 177.280 -2.879 RESID 31 (C): CA 51.858 51.858 63.429 -11.571 RESID 31 (C): CB 29.979 29.979 25.695 4.284 RESID 31 (C): H 7.083 7.083 8.079 -0.996 RESID 32 (A): N 121.738 121.738 121.398 0.340 RESID 32 (A): HA 4.070 4.070 3.979 0.091 RESID 32 (A): C 177.730 177.730 179.491 -1.761 RESID 32 (A): CA 52.557 52.557 55.268 -2.711 RESID 32 (A): CB 15.204 15.204 17.994 -2.790 RESID 32 (A): H 8.481 8.481 7.825 0.656 RESID 33 (G): N 108.715 108.715 106.382 2.333 RESID 33 (G): C 172.825 172.825 176.210 -3.385 RESID 33 (G): CA 44.748 44.748 46.972 -2.224 RESID 33 (G): H 7.683 7.683 7.719 -0.036 RESID 34 (V): N 121.079 121.079 121.447 -0.368 RESID 34 (V): HA 3.489 3.489 3.642 -0.153 RESID 34 (V): C 174.764 174.764 178.754 -3.990 RESID 34 (V): CA 63.930 63.930 65.597 -1.667 RESID 34 (V): CB 29.037 29.037 31.753 -2.716 RESID 34 (V): H 8.085 8.085 7.452 0.632 RESID 35 (K): N 117.845 117.845 118.291 -0.446 RESID 35 (K): HA 3.814 3.814 4.147 -0.333 RESID 35 (K): C 176.677 176.677 178.364 -1.687 RESID 35 (K): CA 57.849 57.849 58.643 -0.794 RESID 35 (K): CB 29.635 29.635 31.806 -2.171 RESID 35 (K): H 8.089 8.089 7.809 0.280 RESID 36 (K): N 120.507 120.507 120.883 -0.376 RESID 36 (K): HA 3.946 3.946 4.091 -0.145 RESID 36 (K): C 176.481 176.481 178.218 -1.737 RESID 36 (K): CA 56.889 56.889 58.377 -1.488 RESID 36 (K): CB 29.999 29.999 32.177 -2.178 RESID 36 (K): H 7.940 7.940 7.465 0.475 RESID 37 (L): N 121.929 121.929 120.304 1.625 RESID 37 (L): HA 4.012 4.012 3.953 0.059 RESID 37 (L): C 175.490 175.490 178.224 -2.734 RESID 37 (L): CA 55.567 55.567 57.338 -1.771 RESID 37 (L): CB 38.621 38.621 41.768 -3.147 RESID 37 (L): H 7.882 7.882 7.472 0.410 RESID 38 (L): N 117.061 117.061 119.087 -2.026 RESID 38 (L): HA 4.050 4.050 3.965 0.085 RESID 38 (L): C 177.275 177.275 177.719 -0.444 RESID 38 (L): CA 54.535 54.535 57.708 -3.173 RESID 38 (L): CB 38.448 38.448 41.782 -3.334 RESID 38 (L): H 7.812 7.812 7.523 0.289 RESID 39 (A): N 119.986 119.986 118.027 1.959 RESID 39 (A): HA 4.105 4.105 4.267 -0.162 RESID 39 (A): C 175.721 175.721 177.666 -1.945 RESID 39 (A): CA 50.910 50.910 52.299 -1.389 RESID 39 (A): CB 15.545 15.545 18.929 -3.384 RESID 39 (A): H 7.914 7.914 7.635 0.279 RESID 40 (A): N 118.015 118.015 122.744 -4.729 RESID 40 (A): HA 4.266 4.266 4.306 -0.040 RESID 40 (A): C 174.416 174.416 177.826 -3.410 RESID 40 (A): CA 49.886 49.886 52.885 -2.999 RESID 40 (A): CB 16.330 16.330 19.364 -3.034 RESID 40 (A): H 7.302 7.302 7.612 -0.310 RESID 41 (A): N 122.389 122.389 119.299 3.090 RESID 41 (A): HA 4.605 4.605 4.289 0.316 RESID 41 (A): C 172.709 172.709 176.455 -3.746 RESID 41 (A): CA 47.917 47.917 52.274 -4.357 RESID 41 (A): CB 15.072 15.072 20.096 -5.024 RESID 41 (A): H 7.304 7.304 7.554 -0.250 RESID 42 (T): N 113.142 113.142 109.950 3.192 RESID 42 (T): HA 4.422 4.422 4.406 0.016 RESID 42 (T): C 172.086 172.086 174.767 -2.681 RESID 42 (T): CA 59.772 59.772 61.847 -2.075 RESID 42 (T): CB 66.992 66.992 69.997 -3.005 RESID 42 (T): H 8.663 8.663 8.192 0.471 RESID 43 (T): N 111.501 111.501 111.683 -0.182 RESID 43 (T): HA 4.704 4.704 4.548 0.156 RESID 43 (T): C 172.283 172.283 175.198 -2.915 RESID 43 (T): CA 56.869 56.869 60.234 -3.365 RESID 43 (T): CB 69.211 69.211 70.709 -1.498 RESID 43 (T): H 7.705 7.705 7.483 0.222 RESID 44 (T): N 119.157 119.157 115.033 4.124 RESID 44 (T): HA 3.861 3.861 4.138 -0.277 RESID 44 (T): CA 66.420 66.420 66.680 -0.260 RESID 44 (T): CB 63.702 63.702 66.639 -2.937 RESID 44 (T): H 9.305 9.305 8.416 0.889 RESID 45 (P): HA 4.345 4.345 4.675 -0.330 RESID 45 (P): C 177.238 177.238 177.838 -0.600 RESID 45 (P): CA 63.192 63.192 65.002 -1.810 RESID 45 (P): CB 28.232 28.232 31.592 -3.360 RESID 46 (D): N 117.412 117.412 119.293 -1.881 RESID 46 (D): HA 4.571 4.571 4.402 0.169 RESID 46 (D): C 175.358 175.358 178.055 -2.697 RESID 46 (D): CA 54.436 54.436 56.910 -2.474 RESID 46 (D): CB 37.884 37.884 40.370 -2.486 RESID 46 (D): H 7.238 7.238 7.982 -0.744 RESID 47 (R): N 122.342 122.342 118.079 4.263 RESID 47 (R): HA 3.754 3.754 4.077 -0.323 RESID 47 (R): C 176.688 176.688 178.950 -2.262 RESID 47 (R): CA 57.351 57.351 59.038 -1.687 RESID 47 (R): CB 26.606 26.606 30.032 -3.426 RESID 47 (R): H 8.383 8.383 7.572 0.811 RESID 48 (Q): N 120.813 120.813 118.533 2.280 RESID 48 (Q): HA 3.650 3.650 4.105 -0.455 RESID 48 (Q): C 175.354 175.354 177.687 -2.333 RESID 48 (Q): CA 56.742 56.742 58.755 -2.013 RESID 48 (Q): CB 25.406 25.406 28.516 -3.110 RESID 48 (Q): H 8.176 8.176 7.817 0.359 RESID 49 (A): N 122.476 122.476 121.461 1.015 RESID 49 (A): HA 4.224 4.224 4.004 0.220 RESID 49 (A): C 177.581 177.581 179.079 -1.498 RESID 49 (A): CA 52.410 52.410 54.728 -2.318 RESID 49 (A): CB 15.305 15.305 17.985 -2.680 RESID 49 (A): H 8.079 8.079 7.501 0.578 RESID 50 (A): N 121.104 121.104 120.351 0.753 RESID 50 (A): HA 3.686 3.686 3.948 -0.262 RESID 50 (A): C 175.478 175.478 178.573 -3.095 RESID 50 (A): CA 53.344 53.344 55.276 -1.932 RESID 50 (A): CB 14.032 14.032 17.968 -3.936 RESID 50 (A): H 8.494 8.494 7.677 0.817 RESID 51 (C): N 117.063 117.063 116.712 0.351 RESID 51 (C): HA 4.091 4.091 4.086 0.005 RESID 51 (C): C 173.692 173.692 176.563 -2.871 RESID 51 (C): CA 57.660 57.660 61.403 -3.743 RESID 51 (C): CB 34.278 34.278 25.572 8.706 RESID 51 (C): H 7.466 7.466 8.045 -0.579 RESID 52 (N): N 120.867 120.867 118.284 2.583 RESID 52 (N): HA 4.403 4.403 4.611 -0.208 RESID 52 (N): C 176.290 176.290 177.455 -1.165 RESID 52 (N): CA 54.177 54.177 55.997 -1.820 RESID 52 (N): CB 36.302 36.302 37.986 -1.684 RESID 52 (N): H 8.164 8.164 7.383 0.781 RESID 53 (C): N 119.542 119.542 120.315 -0.773 RESID 53 (C): HA 4.543 4.543 4.207 0.336 RESID 53 (C): C 175.294 175.294 177.034 -1.740 RESID 53 (C): CA 53.637 53.637 62.512 -8.875 RESID 53 (C): CB 34.302 34.302 26.020 8.282 RESID 53 (C): H 8.974 8.974 8.405 0.569 RESID 54 (L): N 124.510 124.510 118.831 5.679 RESID 54 (L): HA 3.964 3.964 3.961 0.003 RESID 54 (L): C 175.082 175.082 179.248 -4.166 RESID 54 (L): CA 55.725 55.725 58.246 -2.521 RESID 54 (L): CB 39.035 39.035 40.890 -1.855 RESID 54 (L): H 8.794 8.794 8.069 0.725 RESID 55 (K): N 120.615 120.615 118.424 2.191 RESID 55 (K): HA 3.929 3.929 4.102 -0.173 RESID 55 (K): C 176.860 176.860 178.462 -1.602 RESID 55 (K): CA 57.089 57.089 58.825 -1.736 RESID 55 (K): CB 30.420 30.420 32.163 -1.743 RESID 55 (K): H 8.119 8.119 7.337 0.782 RESID 56 (S): N 113.653 113.653 114.583 -0.930 RESID 56 (S): HA 4.202 4.202 4.326 -0.124 RESID 56 (S): C 175.009 175.009 176.652 -1.643 RESID 56 (S): CA 58.397 58.397 60.908 -2.511 RESID 56 (S): CB 60.063 60.063 63.186 -3.123 RESID 56 (S): H 7.746 7.746 7.479 0.267 RESID 57 (A): N 125.184 125.184 123.511 1.673 RESID 57 (A): HA 4.073 4.073 4.094 -0.021 RESID 57 (A): C 177.735 177.735 179.340 -1.605 RESID 57 (A): CA 52.222 52.222 54.705 -2.483 RESID 57 (A): CB 14.710 14.710 18.175 -3.465 RESID 57 (A): H 8.370 8.370 8.471 -0.101 RESID 58 (A): N 119.288 119.288 121.417 -2.129 RESID 58 (A): HA 3.873 3.873 4.097 -0.224 RESID 58 (A): C 176.201 176.201 179.758 -3.557 RESID 58 (A): CA 52.154 52.154 54.441 -2.287 RESID 58 (A): CB 13.944 13.944 18.415 -4.471 RESID 58 (A): H 8.355 8.355 7.747 0.608 RESID 59 (G): N 101.896 101.896 103.707 -1.811 RESID 59 (G): C 171.619 171.619 175.134 -3.515 RESID 59 (G): CA 43.245 43.245 45.055 -1.810 RESID 59 (G): H 7.613 7.613 7.916 -0.303 RESID 60 (S): N 114.297 114.297 115.179 -0.882 RESID 60 (S): HA 4.548 4.548 4.563 -0.015 RESID 60 (S): C 171.232 171.232 174.195 -2.963 RESID 60 (S): CA 55.817 55.817 57.467 -1.650 RESID 60 (S): CB 61.793 61.793 63.913 -2.120 RESID 60 (S): H 7.570 7.570 7.848 -0.278 RESID 61 (I): N 125.096 125.096 125.538 -0.442 RESID 61 (I): HA 4.272 4.272 4.435 -0.163 RESID 61 (I): C 170.966 170.966 174.266 -3.300 RESID 61 (I): CA 56.364 56.364 58.047 -1.683 RESID 61 (I): CB 36.307 36.307 38.652 -2.345 RESID 61 (I): H 7.222 7.222 7.419 -0.197 RESID 62 (P): HA 4.317 4.317 4.492 -0.175 RESID 62 (P): C 173.935 173.935 176.538 -2.603 RESID 62 (P): CA 60.634 60.634 63.337 -2.703 RESID 62 (P): CB 29.399 29.399 31.672 -2.273 RESID 63 (K): N 115.837 115.837 117.408 -1.571 RESID 63 (K): HA 3.916 3.916 3.805 0.111 RESID 63 (K): C 172.800 172.800 176.123 -3.323 RESID 63 (K): CA 53.303 53.303 56.705 -3.402 RESID 63 (K): CB 26.973 26.973 30.305 -3.332 RESID 63 (K): H 8.584 8.584 8.470 0.114 RESID 64 (L): N 118.672 118.672 120.647 -1.975 RESID 64 (L): HA 3.625 3.625 4.041 -0.416 RESID 64 (L): C 173.690 173.690 175.898 -2.208 RESID 64 (L): CA 53.929 53.929 55.625 -1.696 RESID 64 (L): CB 39.878 39.878 42.134 -2.256 RESID 64 (L): H 7.116 7.116 7.564 -0.448 RESID 65 (N): N 125.562 125.562 126.786 -1.224 RESID 65 (N): HA 4.879 4.879 4.842 0.037 RESID 65 (N): C 174.338 174.338 176.262 -1.924 RESID 65 (N): CA 48.862 48.862 52.050 -3.188 RESID 65 (N): CB 34.238 34.238 38.719 -4.481 RESID 65 (N): H 9.348 9.348 8.418 0.930 RESID 66 (T): N 118.448 118.448 120.180 -1.732 RESID 66 (T): HA 3.840 3.840 3.916 -0.076 RESID 66 (T): C 174.820 174.820 175.674 -0.854 RESID 66 (T): CA 62.576 62.576 66.139 -3.563 RESID 66 (T): CB 65.348 65.348 68.642 -3.294 RESID 66 (T): H 8.735 8.735 8.110 0.625 RESID 67 (N): N 121.545 121.545 119.756 1.789 RESID 67 (N): HA 4.460 4.460 4.498 -0.038 RESID 67 (N): C 174.825 174.825 177.740 -2.915 RESID 67 (N): CA 53.781 53.781 56.022 -2.241 RESID 67 (N): CB 35.495 35.495 37.855 -2.360 RESID 67 (N): H 8.229 8.229 8.477 -0.248 RESID 68 (N): N 122.399 122.399 119.003 3.396 RESID 68 (N): HA 4.463 4.463 4.472 -0.009 RESID 68 (N): C 175.357 175.357 176.029 -0.672 RESID 68 (N): CA 52.009 52.009 55.462 -3.453 RESID 68 (N): CB 32.853 32.853 37.918 -5.065 RESID 68 (N): H 7.153 7.153 7.887 -0.734 RESID 69 (A): N 123.588 123.588 120.373 3.215 RESID 69 (A): HA 3.930 3.930 4.054 -0.124 RESID 69 (A): C 175.919 175.919 178.302 -2.383 RESID 69 (A): CA 53.087 53.087 54.064 -0.977 RESID 69 (A): CB 14.867 14.867 18.441 -3.574 RESID 69 (A): H 7.942 7.942 7.408 0.534 RESID 70 (A): N 117.736 117.736 119.679 -1.943 RESID 70 (A): HA 4.250 4.250 4.282 -0.032 RESID 70 (A): C 176.704 176.704 178.860 -2.156 RESID 70 (A): CA 51.706 51.706 54.337 -2.631 RESID 70 (A): CB 15.507 15.507 19.226 -3.719 RESID 70 (A): H 7.574 7.574 7.463 0.111 RESID 71 (A): N 117.858 117.858 120.871 -3.013 RESID 71 (A): HA 4.321 4.321 4.415 -0.094 RESID 71 (A): C 175.190 175.190 179.216 -4.026 RESID 71 (A): CA 50.142 50.142 53.827 -3.685 RESID 71 (A): CB 16.908 16.908 18.446 -1.538 RESID 71 (A): H 7.676 7.676 7.430 0.246 RESID 72 (L): N 117.566 117.566 122.280 -4.714 RESID 72 (L): HA 4.097 4.097 4.233 -0.136 RESID 72 (L): C 170.406 170.406 175.415 -5.009 RESID 72 (L): CA 57.688 57.688 59.703 -2.015 RESID 72 (L): CB 36.632 36.632 39.695 -3.063 RESID 72 (L): H 7.494 7.494 7.774 -0.280 RESID 73 (P): HA 3.793 3.793 4.332 -0.539 RESID 73 (P): C 176.416 176.416 179.320 -2.904 RESID 73 (P): CA 64.431 64.431 65.882 -1.451 RESID 73 (P): CB 27.928 27.928 30.813 -2.885 RESID 74 (G): N 106.170 106.170 107.536 -1.366 RESID 74 (G): C 176.081 176.081 176.362 -0.281 RESID 74 (G): CA 44.577 44.577 47.238 -2.661 RESID 74 (G): H 8.374 8.374 7.866 0.508 RESID 75 (K): N 121.379 121.379 119.507 1.872 RESID 75 (K): HA 4.162 4.162 4.170 -0.008 RESID 75 (K): C 175.735 175.735 178.397 -2.662 RESID 75 (K): CA 56.053 56.053 58.078 -2.025 RESID 75 (K): CB 30.087 30.087 32.131 -2.044 RESID 75 (K): H 8.417 8.417 8.222 0.195 RESID 76 (C): N 115.021 115.021 116.391 -1.370 RESID 76 (C): HA 4.895 4.895 4.396 0.499 RESID 76 (C): C 172.300 172.300 175.129 -2.829 RESID 76 (C): CA 49.730 49.730 59.992 -10.262 RESID 76 (C): CB 32.817 32.817 27.089 5.728 RESID 76 (C): H 7.756 7.756 7.658 0.098 RESID 77 (G): N 109.352 109.352 107.459 1.893 RESID 77 (G): C 171.753 171.753 174.261 -2.508 RESID 77 (G): CA 43.794 43.794 45.350 -1.556 RESID 77 (G): H 7.894 7.894 7.698 0.196 RESID 78 (V): N 115.528 115.528 116.078 -0.550 RESID 78 (V): HA 4.491 4.491 4.499 -0.008 RESID 78 (V): C 171.256 171.256 174.690 -3.434 RESID 78 (V): CA 56.800 56.800 60.503 -3.703 RESID 78 (V): CB 31.741 31.741 33.278 -1.537 RESID 78 (V): H 8.137 8.137 7.485 0.652 RESID 79 (S): N 116.418 116.418 119.924 -3.506 RESID 79 (S): HA 4.583 4.583 4.666 -0.083 RESID 79 (S): C 170.681 170.681 173.934 -3.253 RESID 79 (S): CA 54.258 54.258 57.426 -3.168 RESID 79 (S): CB 61.468 61.468 63.929 -2.461 RESID 79 (S): H 8.124 8.124 8.262 -0.138 RESID 80 (I): N 120.257 120.257 123.780 -3.523 RESID 80 (I): HA 4.639 4.639 4.452 0.186 RESID 80 (I): C 172.830 172.830 174.514 -1.684 RESID 80 (I): CA 55.333 55.333 57.227 -1.894 RESID 80 (I): CB 38.093 38.093 37.030 1.063 RESID 80 (I): H 8.089 8.089 8.240 -0.151 RESID 81 (P): HA 4.547 4.547 4.402 0.145 RESID 81 (P): C 171.325 171.325 175.710 -4.385 RESID 81 (P): CA 60.903 60.903 63.739 -2.836 RESID 81 (P): CB 27.693 27.693 31.946 -4.253 RESID 82 (Y): N 115.259 115.259 115.758 -0.499 RESID 82 (Y): HA 4.732 4.732 4.754 -0.022 RESID 82 (Y): C 170.187 170.187 173.984 -3.797 RESID 82 (Y): CA 51.930 51.930 55.232 -3.302 RESID 82 (Y): CB 37.275 37.275 39.796 -2.521 RESID 82 (Y): H 6.642 6.642 6.889 -0.247 RESID 83 (K): N 116.992 116.992 118.388 -1.396 RESID 83 (K): HA 4.464 4.464 4.735 -0.271 RESID 83 (K): C 174.342 174.342 175.791 -1.449 RESID 83 (K): CA 51.653 51.653 54.597 -2.944 RESID 83 (K): CB 31.513 31.513 36.309 -4.795 RESID 83 (K): H 8.301 8.301 8.447 -0.146 RESID 84 (I): N 126.906 126.906 122.201 4.705 RESID 84 (I): HA 3.913 3.913 4.232 -0.319 RESID 84 (I): C 170.945 170.945 174.767 -3.822 RESID 84 (I): CA 59.761 59.761 61.578 -1.817 RESID 84 (I): CB 33.534 33.534 36.614 -3.080 RESID 84 (I): H 9.304 9.304 8.550 0.754 RESID 85 (S): N 120.246 120.246 120.180 0.066 RESID 85 (S): HA 4.563 4.563 4.814 -0.251 RESID 85 (S): C 171.695 171.695 174.696 -3.001 RESID 85 (S): CA 53.394 53.394 57.205 -3.811 RESID 85 (S): CB 61.638 61.638 66.120 -4.482 RESID 85 (S): H 7.256 7.256 8.008 -0.752 RESID 86 (T): N 115.458 115.458 115.768 -0.310 RESID 86 (T): HA 4.147 4.147 4.180 -0.033 RESID 86 (T): C 172.663 172.663 175.229 -2.566 RESID 86 (T): CA 61.527 61.527 64.252 -2.725 RESID 86 (T): CB 65.858 65.858 68.921 -3.063 RESID 86 (T): H 8.819 8.819 8.640 0.179 RESID 87 (S): N 114.029 114.029 115.290 -1.261 RESID 87 (S): HA 4.524 4.524 4.549 -0.025 RESID 87 (S): C 172.010 172.010 174.002 -1.992 RESID 87 (S): CA 55.408 55.408 57.618 -2.210 RESID 87 (S): CB 61.144 61.144 63.178 -2.034 RESID 87 (S): H 8.239 8.239 7.739 0.500 RESID 88 (T): N 120.831 120.831 118.100 2.731 RESID 88 (T): HA 3.808 3.808 4.380 -0.572 RESID 88 (T): C 181.273 181.273 174.598 6.675 RESID 88 (T): CA 61.409 61.409 62.852 -1.444 RESID 88 (T): CB 67.556 67.556 69.504 -1.948 RESID 88 (T): H 7.142 7.142 7.416 -0.274 RESID 89 (N): N 124.818 124.818 123.145 1.673 RESID 89 (N): HA 4.819 4.819 4.758 0.061 RESID 89 (N): C 173.325 173.325 176.208 -2.883 RESID 89 (N): CA 48.483 48.483 52.114 -3.631 RESID 89 (N): CB 34.958 34.958 37.794 -2.836 RESID 89 (N): H 8.754 8.754 8.695 0.059 RESID 90 (C): N 123.361 123.361 119.516 3.845 RESID 90 (C): HA 4.174 4.174 4.235 -0.061 RESID 90 (C): C 172.573 172.573 176.157 -3.584 RESID 90 (C): CA 54.158 54.158 60.802 -6.644 RESID 90 (C): CB 36.687 36.687 26.547 10.139 RESID 90 (C): H 8.790 8.790 7.771 1.019 RESID 91 (N): N 115.199 115.199 116.065 -0.866 RESID 91 (N): HA 4.578 4.578 4.513 0.065 RESID 91 (N): C 173.584 173.584 176.431 -2.847 RESID 91 (N): CA 52.264 52.264 55.455 -3.191 RESID 91 (N): CB 35.690 35.690 38.371 -2.681 RESID 91 (N): H 8.320 8.320 8.557 -0.237 RESID 92 (T): N 107.497 107.497 110.273 -2.776 RESID 92 (T): HA 4.388 4.388 4.342 0.046 RESID 92 (T): C 171.702 171.702 174.587 -2.885 RESID 92 (T): CA 58.280 58.280 62.267 -3.986 RESID 92 (T): CB 66.107 66.107 70.180 -4.073 RESID 92 (T): H 7.338 7.338 7.652 -0.314 RESID 93 (V): N 123.151 123.151 121.685 1.466 RESID 93 (V): HA 3.667 3.667 3.943 -0.276 RESID 93 (V): C 172.207 172.207 176.074 -3.867 RESID 93 (V): CA 59.846 59.846 62.721 -2.875 RESID 93 (V): CB 29.999 29.999 32.513 -2.514 RESID 93 (V): H 6.806 6.806 6.975 -0.169 RESID 94 (R): N 127.129 127.129 125.042 2.087 RESID 94 (R): HA 4.339 4.339 3.934 0.405 RESID 94 (R): C 171.859 171.859 176.218 -4.359 RESID 94 (R): CA 52.395 52.395 55.917 -3.522 RESID 94 (R): CB 26.973 26.973 30.878 -3.905 RESID 94 (R): H 8.201 8.201 8.235 -0.034 N HA C CA CB H RESID 3 (S): 0.484 0.103 -2.802 -3.549 -2.613 0.281 RESID 4 (C): -6.642 0.272 -2.163 -8.495 3.829 0.213 RESID 5 (G): 3.356 ----- -1.220 -2.851 ----- 0.719 RESID 6 (T): 2.968 -0.422 -4.018 -1.398 -3.448 -0.117 RESID 7 (V): -2.379 -0.068 -3.059 -2.755 -2.365 -0.145 RESID 8 (S): -1.320 -0.252 -2.037 -1.532 -3.685 0.177 RESID 9 (A): 0.756 0.045 -1.179 -2.327 -3.060 0.129 RESID 10 (D): 1.067 -0.080 -4.161 -2.640 -6.029 0.062 RESID 11 (L): -5.325 -0.005 -2.717 -4.900 -1.163 0.369 RESID 12 (A): 1.293 0.213 -2.553 -2.729 -3.085 -0.493 RESID 13 (P): ----- 0.195 -1.760 -2.480 -2.449 ----- RESID 14 (C): -1.941 0.023 -4.105 -8.177 11.927 1.287 RESID 15 (V): 0.659 -0.225 -3.699 -0.917 -3.091 0.049 RESID 16 (T): -2.200 0.066 -0.854 -2.040 -3.556 0.116 RESID 17 (Y): 4.014 -0.087 -3.120 -2.156 -2.970 0.067 RESID 18 (L): 0.231 -0.107 -5.590 -3.086 -3.246 0.688 RESID 19 (Q): -0.230 0.257 -2.857 -3.429 -1.758 -0.223 RESID 20 (A): 3.252 -0.081 -4.176 -1.135 -3.024 0.152 RESID 21 (P): ----- -0.012 -3.069 -2.390 -2.453 ----- RESID 22 (N): -0.098 0.179 -2.248 -3.657 -2.629 -0.278 RESID 23 (N): -3.487 -0.116 -2.891 -2.754 -4.230 -0.021 RESID 24 (A): -0.762 -0.065 -2.925 -2.377 -1.957 -0.201 RESID 25 (S): -0.310 0.257 8.603 -3.115 -2.674 0.344 RESID 26 (P): ----- -0.378 ----- -3.701 -3.313 ----- RESID 27 (P): ----- 0.149 ----- -2.437 -2.362 ----- RESID 28 (P): ----- 0.163 ----- -2.001 -3.585 ----- RESID 29 (P): ----- 0.065 -1.260 -2.296 -2.881 ----- RESID 30 (C): -3.292 0.192 -4.383 -6.122 8.618 0.023 RESID 31 (C): -4.457 0.513 -2.879 -11.571 4.284 -0.996 RESID 32 (A): 0.340 0.091 -1.761 -2.711 -2.790 0.656 RESID 33 (G): 2.333 ----- -3.385 -2.224 ----- -0.036 RESID 34 (V): -0.368 -0.153 -3.990 -1.667 -2.716 0.632 RESID 35 (K): -0.446 -0.333 -1.687 -0.794 -2.171 0.280 RESID 36 (K): -0.376 -0.145 -1.737 -1.488 -2.178 0.475 RESID 37 (L): 1.625 0.059 -2.734 -1.771 -3.147 0.410 RESID 38 (L): -2.026 0.085 -0.444 -3.173 -3.334 0.289 RESID 39 (A): 1.959 -0.162 -1.945 -1.389 -3.384 0.279 RESID 40 (A): -4.729 -0.040 -3.410 -2.999 -3.034 -0.310 RESID 41 (A): 3.090 0.316 -3.746 -4.357 -5.024 -0.250 RESID 42 (T): 3.192 0.016 -2.681 -2.075 -3.005 0.471 RESID 43 (T): -0.182 0.156 -2.915 -3.365 -1.498 0.222 RESID 44 (T): 4.124 -0.277 ----- -0.260 -2.937 0.889 RESID 45 (P): ----- -0.330 -0.600 -1.810 -3.360 ----- RESID 46 (D): -1.881 0.169 -2.697 -2.474 -2.486 -0.744 RESID 47 (R): 4.263 -0.323 -2.262 -1.687 -3.426 0.811 RESID 48 (Q): 2.280 -0.455 -2.333 -2.013 -3.110 0.359 RESID 49 (A): 1.015 0.220 -1.498 -2.318 -2.680 0.578 RESID 50 (A): 0.753 -0.262 -3.095 -1.932 -3.936 0.817 RESID 51 (C): 0.351 0.005 -2.871 -3.743 8.706 -0.579 RESID 52 (N): 2.583 -0.208 -1.165 -1.820 -1.684 0.781 RESID 53 (C): -0.773 0.336 -1.740 -8.875 8.282 0.569 RESID 54 (L): 5.679 0.003 -4.166 -2.521 -1.855 0.725 RESID 55 (K): 2.191 -0.173 -1.602 -1.736 -1.743 0.782 RESID 56 (S): -0.930 -0.124 -1.643 -2.511 -3.123 0.267 RESID 57 (A): 1.673 -0.021 -1.605 -2.483 -3.465 -0.101 RESID 58 (A): -2.129 -0.224 -3.557 -2.287 -4.471 0.608 RESID 59 (G): -1.811 ----- -3.515 -1.810 ----- -0.303 RESID 60 (S): -0.882 -0.015 -2.963 -1.650 -2.120 -0.278 RESID 61 (I): -0.442 -0.163 -3.300 -1.683 -2.345 -0.197 RESID 62 (P): ----- -0.175 -2.603 -2.703 -2.273 ----- RESID 63 (K): -1.571 0.111 -3.323 -3.402 -3.332 0.114 RESID 64 (L): -1.975 -0.416 -2.208 -1.696 -2.256 -0.448 RESID 65 (N): -1.224 0.037 -1.924 -3.188 -4.481 0.930 RESID 66 (T): -1.732 -0.076 -0.854 -3.563 -3.294 0.625 RESID 67 (N): 1.789 -0.038 -2.915 -2.241 -2.360 -0.248 RESID 68 (N): 3.396 -0.009 -0.672 -3.453 -5.065 -0.734 RESID 69 (A): 3.215 -0.124 -2.383 -0.977 -3.574 0.534 RESID 70 (A): -1.943 -0.032 -2.156 -2.631 -3.719 0.111 RESID 71 (A): -3.013 -0.094 -4.026 -3.685 -1.538 0.246 RESID 72 (L): -4.714 -0.136 -5.009 -2.015 -3.063 -0.280 RESID 73 (P): ----- -0.539 -2.904 -1.451 -2.885 ----- RESID 74 (G): -1.366 ----- -0.281 -2.661 ----- 0.508 RESID 75 (K): 1.872 -0.008 -2.662 -2.025 -2.044 0.195 RESID 76 (C): -1.370 0.499 -2.829 -10.262 5.728 0.098 RESID 77 (G): 1.893 ----- -2.508 -1.556 ----- 0.196 RESID 78 (V): -0.550 -0.008 -3.434 -3.703 -1.537 0.652 RESID 79 (S): -3.506 -0.083 -3.253 -3.168 -2.461 -0.138 RESID 80 (I): -3.523 0.186 -1.684 -1.894 1.063 -0.151 RESID 81 (P): ----- 0.145 -4.385 -2.836 -4.253 ----- RESID 82 (Y): -0.499 -0.022 -3.797 -3.302 -2.521 -0.247 RESID 83 (K): -1.396 -0.271 -1.449 -2.944 -4.795 -0.146 RESID 84 (I): 4.705 -0.319 -3.822 -1.817 -3.080 0.754 RESID 85 (S): 0.066 -0.251 -3.001 -3.811 -4.482 -0.752 RESID 86 (T): -0.310 -0.033 -2.566 -2.725 -3.063 0.179 RESID 87 (S): -1.261 -0.025 -1.992 -2.210 -2.034 0.500 RESID 88 (T): 2.731 -0.572 6.675 -1.444 -1.948 -0.274 RESID 89 (N): 1.673 0.061 -2.883 -3.631 -2.836 0.059 RESID 90 (C): 3.845 -0.061 -3.584 -6.644 10.139 1.019 RESID 91 (N): -0.866 0.065 -2.847 -3.191 -2.681 -0.237 RESID 92 (T): -2.776 0.046 -2.885 -3.986 -4.073 -0.314 RESID 93 (V): 1.466 -0.276 -3.867 -2.875 -2.514 -0.169 RESID 94 (R): 2.087 0.405 -4.359 -3.522 -3.905 -0.034 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 83 Average Difference: -0.028 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 98 Average Difference: 0.012 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 3.102 ppm Count: 89 Average Difference: 2.475 +/- 1.879 ppm DATA CS_STAT_INFO CA RMS: 3.496 ppm Count: 93 Average Difference: 2.952 +/- 1.883 ppm DATA CS_STAT_INFO CB RMS: 3.833 ppm Count: 88 Average Difference: 1.956 +/- 3.315 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 83 Average Difference: -0.152 +/- 0.454 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 123.448 -0.010 RESID 2 (L): HA 4.344 4.344 4.615 -0.271 RESID 2 (L): C 172.388 172.388 176.664 -4.276 RESID 2 (L): CA 52.560 52.560 54.879 -2.319 RESID 2 (L): CB 40.603 40.603 42.449 -1.846 RESID 2 (L): H 8.368 8.368 8.539 -0.171 RESID 3 (S): N 119.868 119.868 119.116 0.752 RESID 3 (S): HA 4.748 4.748 4.713 0.035 RESID 3 (S): C 173.163 173.163 175.225 -2.062 RESID 3 (S): CA 53.523 53.523 56.996 -3.474 RESID 3 (S): CB 62.412 62.412 65.939 -3.527 RESID 3 (S): H 8.550 8.550 8.365 0.185 RESID 4 (C): N 120.408 120.408 122.713 -2.305 RESID 4 (C): HA 4.586 4.586 4.254 0.332 RESID 4 (C): C 175.067 175.067 177.495 -2.428 RESID 4 (C): CA 52.166 52.166 61.752 -9.586 RESID 4 (C): CB 30.372 30.372 26.600 3.772 RESID 4 (C): H 9.222 9.222 9.057 0.165 RESID 5 (G): N 110.663 110.663 106.107 4.556 RESID 5 (G): C 174.023 174.023 175.827 -1.804 RESID 5 (G): CA 44.577 44.577 47.541 -2.964 RESID 5 (G): H 8.721 8.721 8.752 -0.031 RESID 6 (T): N 118.884 118.884 115.799 3.085 RESID 6 (T): HA 4.031 4.031 4.358 -0.327 RESID 6 (T): C 172.782 172.782 175.857 -3.075 RESID 6 (T): CA 62.801 62.801 64.572 -1.770 RESID 6 (T): CB 65.896 65.896 69.322 -3.426 RESID 6 (T): H 7.676 7.676 7.387 0.289 RESID 7 (V): N 120.789 120.789 121.742 -0.953 RESID 7 (V): HA 3.607 3.607 3.701 -0.094 RESID 7 (V): C 174.356 174.356 178.722 -4.366 RESID 7 (V): CA 63.774 63.774 66.260 -2.486 RESID 7 (V): CB 28.610 28.610 31.145 -2.535 RESID 7 (V): H 7.280 7.280 7.476 -0.196 RESID 8 (S): N 114.047 114.047 115.917 -1.870 RESID 8 (S): HA 3.858 3.858 4.157 -0.299 RESID 8 (S): C 173.948 173.948 175.992 -2.044 RESID 8 (S): CA 59.791 59.791 61.800 -2.009 RESID 8 (S): CB 59.242 59.242 62.644 -3.402 RESID 8 (S): H 8.501 8.501 8.230 0.271 RESID 9 (A): N 123.669 123.669 123.410 0.259 RESID 9 (A): HA 4.165 4.165 4.142 0.023 RESID 9 (A): C 177.740 177.740 178.740 -1.000 RESID 9 (A): CA 52.218 52.218 54.611 -2.393 RESID 9 (A): CB 15.348 15.348 18.134 -2.786 RESID 9 (A): H 7.685 7.685 7.443 0.242 RESID 10 (D): N 118.653 118.653 118.128 0.525 RESID 10 (D): HA 4.414 4.414 4.572 -0.158 RESID 10 (D): C 173.327 173.327 177.663 -4.336 RESID 10 (D): CA 53.357 53.357 56.117 -2.760 RESID 10 (D): CB 35.579 35.579 41.301 -5.722 RESID 10 (D): H 8.161 8.161 7.883 0.278 RESID 11 (L): N 115.104 115.104 119.667 -4.563 RESID 11 (L): HA 4.183 4.183 4.137 0.046 RESID 11 (L): C 175.206 175.206 178.428 -3.222 RESID 11 (L): CA 51.360 51.360 56.445 -5.085 RESID 11 (L): CB 40.185 40.185 41.925 -1.740 RESID 11 (L): H 7.731 7.731 7.277 0.454 RESID 12 (A): N 124.133 124.133 122.750 1.383 RESID 12 (A): HA 4.309 4.309 4.148 0.161 RESID 12 (A): C 174.540 174.540 176.887 -2.347 RESID 12 (A): CA 54.075 54.075 56.718 -2.643 RESID 12 (A): CB 13.256 13.256 16.383 -3.127 RESID 12 (A): H 7.481 7.481 8.243 -0.762 RESID 13 (P): HA 4.674 4.674 4.478 0.196 RESID 13 (P): C 174.824 174.824 176.655 -1.831 RESID 13 (P): CA 61.982 61.982 64.515 -2.533 RESID 13 (P): CB 28.804 28.804 31.241 -2.437 RESID 14 (C): N 114.225 114.225 116.981 -2.756 RESID 14 (C): HA 4.722 4.722 4.637 0.085 RESID 14 (C): C 172.376 172.376 176.744 -4.368 RESID 14 (C): CA 51.481 51.481 60.269 -8.788 RESID 14 (C): CB 39.508 39.508 27.428 12.080 RESID 14 (C): H 8.938 8.938 7.588 1.350 RESID 15 (V): N 122.488 122.488 121.956 0.532 RESID 15 (V): HA 3.350 3.350 3.535 -0.185 RESID 15 (V): C 173.644 173.644 177.336 -3.692 RESID 15 (V): CA 66.608 66.608 67.485 -0.877 RESID 15 (V): CB 28.692 28.692 31.656 -2.964 RESID 15 (V): H 7.767 7.767 8.090 -0.323 RESID 16 (T): N 112.169 112.169 114.802 -2.633 RESID 16 (T): HA 4.012 4.012 3.935 0.077 RESID 16 (T): C 175.021 175.021 175.811 -0.790 RESID 16 (T): CA 63.879 63.879 66.277 -2.398 RESID 16 (T): CB 65.364 65.364 68.978 -3.614 RESID 16 (T): H 8.258 8.258 7.986 0.272 RESID 17 (Y): N 124.563 124.563 119.876 4.687 RESID 17 (Y): HA 4.265 4.265 4.369 -0.104 RESID 17 (Y): C 174.326 174.326 177.423 -3.097 RESID 17 (Y): CA 58.001 58.001 60.151 -2.150 RESID 17 (Y): CB 35.252 35.252 38.363 -3.111 RESID 17 (Y): H 8.280 8.280 8.183 0.097 RESID 18 (L): N 119.213 119.213 118.954 0.259 RESID 18 (L): HA 3.630 3.630 3.768 -0.138 RESID 18 (L): C 172.858 172.858 177.824 -4.966 RESID 18 (L): CA 54.171 54.171 56.969 -2.798 RESID 18 (L): CB 38.310 38.310 41.820 -3.510 RESID 18 (L): H 8.394 8.394 7.672 0.722 RESID 19 (Q): N 114.782 114.782 113.798 0.984 RESID 19 (Q): HA 4.582 4.582 4.566 0.016 RESID 19 (Q): C 172.754 172.754 175.523 -2.769 RESID 19 (Q): CA 52.320 52.320 55.041 -2.721 RESID 19 (Q): CB 27.954 27.954 29.562 -1.608 RESID 19 (Q): H 7.319 7.319 7.455 -0.136 RESID 20 (A): N 126.473 126.473 124.323 2.150 RESID 20 (A): HA 4.494 4.494 4.590 -0.096 RESID 20 (A): C 171.072 171.072 175.491 -4.419 RESID 20 (A): CA 48.862 48.862 50.215 -1.353 RESID 20 (A): CB 15.610 15.610 18.565 -2.955 RESID 20 (A): H 7.292 7.292 7.163 0.129 RESID 21 (P): HA 4.440 4.440 4.428 0.012 RESID 21 (P): C 174.052 174.052 177.096 -3.044 RESID 21 (P): CA 59.522 59.522 61.842 -2.320 RESID 21 (P): CB 29.853 29.853 32.438 -2.585 RESID 22 (N): N 117.448 117.448 117.915 -0.467 RESID 22 (N): HA 4.754 4.754 4.536 0.218 RESID 22 (N): C 173.299 173.299 175.617 -2.318 RESID 22 (N): CA 51.478 51.478 55.642 -4.164 RESID 22 (N): CB 35.291 35.291 38.235 -2.944 RESID 22 (N): H 8.466 8.466 8.757 -0.291 RESID 23 (N): N 113.171 113.171 114.368 -1.197 RESID 23 (N): HA 4.555 4.555 4.607 -0.052 RESID 23 (N): C 172.210 172.210 175.031 -2.821 RESID 23 (N): CA 50.626 50.626 53.138 -2.512 RESID 23 (N): CB 34.278 34.278 38.037 -3.759 RESID 23 (N): H 8.187 8.187 8.003 0.184 RESID 24 (A): N 122.578 122.578 123.601 -1.023 RESID 24 (A): HA 4.394 4.394 4.552 -0.158 RESID 24 (A): C 173.708 173.708 176.867 -3.159 RESID 24 (A): CA 49.696 49.696 51.954 -2.258 RESID 24 (A): CB 18.288 18.288 20.122 -1.834 RESID 24 (A): H 7.381 7.381 7.683 -0.302 RESID 25 (S): N 115.237 115.237 116.075 -0.838 RESID 25 (S): HA 4.922 4.922 4.697 0.225 RESID 25 (S): C 181.107 181.107 172.307 8.800 RESID 25 (S): CA 53.033 53.033 55.073 -2.040 RESID 25 (S): CB 61.549 61.549 64.742 -3.192 RESID 25 (S): H 8.649 8.649 8.494 0.155 RESID 26 (P): HA 4.014 4.014 4.345 -0.331 RESID 26 (P): CA 57.292 57.292 61.057 -3.765 RESID 26 (P): CB 27.450 27.450 30.966 -3.516 RESID 27 (P): HA 4.881 4.881 4.725 0.156 RESID 27 (P): CA 58.500 58.500 60.879 -2.379 RESID 27 (P): CB 28.489 28.489 30.866 -2.377 RESID 28 (P): HA 4.421 4.421 4.257 0.164 RESID 28 (P): CA 64.505 64.505 66.534 -2.029 RESID 28 (P): CB 26.217 26.217 29.772 -3.555 RESID 29 (P): HA 4.477 4.477 4.395 0.082 RESID 29 (P): C 177.330 177.330 178.596 -1.266 RESID 29 (P): CA 62.883 62.883 65.218 -2.335 RESID 29 (P): CB 28.301 28.301 31.187 -2.886 RESID 30 (C): N 114.694 114.694 117.882 -3.188 RESID 30 (C): HA 4.456 4.456 4.295 0.161 RESID 30 (C): C 172.260 172.260 176.715 -4.455 RESID 30 (C): CA 55.585 55.585 61.267 -5.682 RESID 30 (C): CB 34.602 34.602 25.845 8.757 RESID 30 (C): H 7.637 7.637 7.624 0.013 RESID 31 (C): N 116.335 116.335 120.374 -4.039 RESID 31 (C): HA 4.607 4.607 4.092 0.515 RESID 31 (C): C 174.401 174.401 177.192 -2.791 RESID 31 (C): CA 51.858 51.858 62.631 -10.773 RESID 31 (C): CB 29.979 29.979 25.608 4.371 RESID 31 (C): H 7.083 7.083 7.992 -0.909 RESID 32 (A): N 121.738 121.738 121.520 0.218 RESID 32 (A): HA 4.070 4.070 3.980 0.090 RESID 32 (A): C 177.730 177.730 179.422 -1.692 RESID 32 (A): CA 52.557 52.557 55.209 -2.652 RESID 32 (A): CB 15.204 15.204 18.002 -2.798 RESID 32 (A): H 8.481 8.481 7.826 0.655 RESID 33 (G): N 108.715 108.715 106.756 1.959 RESID 33 (G): C 172.825 172.825 176.311 -3.486 RESID 33 (G): CA 44.748 44.748 47.232 -2.484 RESID 33 (G): H 7.683 7.683 7.700 -0.017 RESID 34 (V): N 121.079 121.079 121.304 -0.225 RESID 34 (V): HA 3.489 3.489 3.666 -0.177 RESID 34 (V): C 174.764 174.764 178.605 -3.841 RESID 34 (V): CA 63.930 63.930 66.037 -2.107 RESID 34 (V): CB 29.037 29.037 31.317 -2.280 RESID 34 (V): H 8.085 8.085 7.626 0.459 RESID 35 (K): N 117.845 117.845 119.755 -1.910 RESID 35 (K): HA 3.814 3.814 4.067 -0.254 RESID 35 (K): C 176.677 176.677 178.781 -2.104 RESID 35 (K): CA 57.849 57.849 59.272 -1.423 RESID 35 (K): CB 29.635 29.635 31.945 -2.310 RESID 35 (K): H 8.089 8.089 7.521 0.568 RESID 36 (K): N 120.507 120.507 120.764 -0.257 RESID 36 (K): HA 3.946 3.946 4.061 -0.115 RESID 36 (K): C 176.481 176.481 178.086 -1.605 RESID 36 (K): CA 56.889 56.889 58.691 -1.802 RESID 36 (K): CB 29.999 29.999 32.030 -2.031 RESID 36 (K): H 7.940 7.940 7.837 0.103 RESID 37 (L): N 121.929 121.929 120.300 1.629 RESID 37 (L): HA 4.012 4.012 3.991 0.021 RESID 37 (L): C 175.490 175.490 178.514 -3.024 RESID 37 (L): CA 55.567 55.567 57.953 -2.385 RESID 37 (L): CB 38.621 38.621 40.919 -2.298 RESID 37 (L): H 7.882 7.882 7.493 0.389 RESID 38 (L): N 117.061 117.061 120.076 -3.015 RESID 38 (L): HA 4.050 4.050 3.988 0.062 RESID 38 (L): C 177.275 177.275 178.386 -1.111 RESID 38 (L): CA 54.535 54.535 58.019 -3.484 RESID 38 (L): CB 38.448 38.448 41.204 -2.756 RESID 38 (L): H 7.812 7.812 8.000 -0.188 RESID 39 (A): N 119.986 119.986 118.959 1.027 RESID 39 (A): HA 4.105 4.105 4.271 -0.166 RESID 39 (A): C 175.721 175.721 178.172 -2.451 RESID 39 (A): CA 50.910 50.910 52.891 -1.981 RESID 39 (A): CB 15.545 15.545 19.277 -3.732 RESID 39 (A): H 7.914 7.914 7.606 0.308 RESID 40 (A): N 118.015 118.015 122.006 -3.991 RESID 40 (A): HA 4.266 4.266 4.117 0.149 RESID 40 (A): C 174.416 174.416 177.506 -3.090 RESID 40 (A): CA 49.886 49.886 53.599 -3.713 RESID 40 (A): CB 16.330 16.330 19.973 -3.643 RESID 40 (A): H 7.302 7.302 7.723 -0.421 RESID 41 (A): N 122.389 122.389 119.114 3.275 RESID 41 (A): HA 4.605 4.605 4.229 0.376 RESID 41 (A): C 172.709 172.709 177.506 -4.797 RESID 41 (A): CA 47.917 47.917 52.369 -4.452 RESID 41 (A): CB 15.072 15.072 20.174 -5.102 RESID 41 (A): H 7.304 7.304 7.835 -0.531 RESID 42 (T): N 113.142 113.142 113.925 -0.783 RESID 42 (T): HA 4.422 4.422 4.330 0.092 RESID 42 (T): C 172.086 172.086 175.151 -3.065 RESID 42 (T): CA 59.772 59.772 62.675 -2.903 RESID 42 (T): CB 66.992 66.992 69.210 -2.218 RESID 42 (T): H 8.663 8.663 8.487 0.176 RESID 43 (T): N 111.501 111.501 112.214 -0.713 RESID 43 (T): HA 4.704 4.704 4.543 0.161 RESID 43 (T): C 172.283 172.283 174.937 -2.654 RESID 43 (T): CA 56.869 56.869 60.681 -3.812 RESID 43 (T): CB 69.211 69.211 70.513 -1.302 RESID 43 (T): H 7.705 7.705 7.578 0.127 RESID 44 (T): N 119.157 119.157 115.720 3.437 RESID 44 (T): HA 3.861 3.861 4.300 -0.439 RESID 44 (T): CA 66.420 66.420 67.131 -0.711 RESID 44 (T): CB 63.702 63.702 67.181 -3.479 RESID 44 (T): H 9.305 9.305 8.453 0.852 RESID 45 (P): HA 4.345 4.345 4.653 -0.308 RESID 45 (P): C 177.238 177.238 178.310 -1.072 RESID 45 (P): CA 63.192 63.192 65.200 -2.008 RESID 45 (P): CB 28.232 28.232 31.223 -2.991 RESID 46 (D): N 117.412 117.412 120.305 -2.893 RESID 46 (D): HA 4.571 4.571 4.447 0.124 RESID 46 (D): C 175.358 175.358 177.569 -2.211 RESID 46 (D): CA 54.436 54.436 56.820 -2.384 RESID 46 (D): CB 37.884 37.884 40.385 -2.501 RESID 46 (D): H 7.238 7.238 8.172 -0.934 RESID 47 (R): N 122.342 122.342 118.844 3.498 RESID 47 (R): HA 3.754 3.754 3.954 -0.200 RESID 47 (R): C 176.688 176.688 178.223 -1.535 RESID 47 (R): CA 57.351 57.351 59.014 -1.663 RESID 47 (R): CB 26.606 26.606 29.538 -2.932 RESID 47 (R): H 8.383 8.383 7.570 0.813 RESID 48 (Q): N 120.813 120.813 119.038 1.775 RESID 48 (Q): HA 3.650 3.650 4.040 -0.390 RESID 48 (Q): C 175.354 175.354 177.982 -2.628 RESID 48 (Q): CA 56.742 56.742 58.676 -1.934 RESID 48 (Q): CB 25.406 25.406 28.488 -3.083 RESID 48 (Q): H 8.176 8.176 7.828 0.348 RESID 49 (A): N 122.476 122.476 120.996 1.480 RESID 49 (A): HA 4.224 4.224 4.022 0.202 RESID 49 (A): C 177.581 177.581 179.081 -1.500 RESID 49 (A): CA 52.410 52.410 54.704 -2.294 RESID 49 (A): CB 15.305 15.305 18.025 -2.720 RESID 49 (A): H 8.079 8.079 7.702 0.377 RESID 50 (A): N 121.104 121.104 120.308 0.796 RESID 50 (A): HA 3.686 3.686 3.939 -0.253 RESID 50 (A): C 175.478 175.478 178.431 -2.953 RESID 50 (A): CA 53.344 53.344 55.343 -1.999 RESID 50 (A): CB 14.032 14.032 18.137 -4.105 RESID 50 (A): H 8.494 8.494 7.632 0.862 RESID 51 (C): N 117.063 117.063 115.655 1.408 RESID 51 (C): HA 4.091 4.091 4.263 -0.172 RESID 51 (C): C 173.692 173.692 176.641 -2.949 RESID 51 (C): CA 57.660 57.660 60.600 -2.940 RESID 51 (C): CB 34.278 34.278 25.629 8.649 RESID 51 (C): H 7.466 7.466 7.989 -0.523 RESID 52 (N): N 120.867 120.867 117.986 2.881 RESID 52 (N): HA 4.403 4.403 4.715 -0.312 RESID 52 (N): C 176.290 176.290 177.201 -0.911 RESID 52 (N): CA 54.177 54.177 55.813 -1.636 RESID 52 (N): CB 36.302 36.302 38.257 -1.955 RESID 52 (N): H 8.164 8.164 7.419 0.745 RESID 53 (C): N 119.542 119.542 120.645 -1.103 RESID 53 (C): HA 4.543 4.543 4.195 0.348 RESID 53 (C): C 175.294 175.294 176.637 -1.343 RESID 53 (C): CA 53.637 53.637 61.697 -8.060 RESID 53 (C): CB 34.302 34.302 26.059 8.242 RESID 53 (C): H 8.974 8.974 7.646 1.328 RESID 54 (L): N 124.510 124.510 118.443 6.067 RESID 54 (L): HA 3.964 3.964 3.948 0.016 RESID 54 (L): C 175.082 175.082 179.082 -4.000 RESID 54 (L): CA 55.725 55.725 57.685 -1.960 RESID 54 (L): CB 39.035 39.035 41.567 -2.532 RESID 54 (L): H 8.794 8.794 7.849 0.945 RESID 55 (K): N 120.615 120.615 117.414 3.201 RESID 55 (K): HA 3.929 3.929 4.009 -0.080 RESID 55 (K): C 176.860 176.860 178.079 -1.219 RESID 55 (K): CA 57.089 57.089 58.833 -1.744 RESID 55 (K): CB 30.420 30.420 32.301 -1.881 RESID 55 (K): H 8.119 8.119 7.491 0.628 RESID 56 (S): N 113.653 113.653 115.547 -1.894 RESID 56 (S): HA 4.202 4.202 4.299 -0.097 RESID 56 (S): C 175.009 175.009 176.598 -1.589 RESID 56 (S): CA 58.397 58.397 60.860 -2.463 RESID 56 (S): CB 60.063 60.063 63.170 -3.107 RESID 56 (S): H 7.746 7.746 7.559 0.187 RESID 57 (A): N 125.184 125.184 123.472 1.712 RESID 57 (A): HA 4.073 4.073 4.123 -0.050 RESID 57 (A): C 177.735 177.735 179.461 -1.726 RESID 57 (A): CA 52.222 52.222 54.483 -2.261 RESID 57 (A): CB 14.710 14.710 18.086 -3.376 RESID 57 (A): H 8.370 8.370 7.852 0.518 RESID 58 (A): N 119.288 119.288 121.719 -2.431 RESID 58 (A): HA 3.873 3.873 4.086 -0.213 RESID 58 (A): C 176.201 176.201 179.645 -3.444 RESID 58 (A): CA 52.154 52.154 54.585 -2.431 RESID 58 (A): CB 13.944 13.944 18.442 -4.498 RESID 58 (A): H 8.355 8.355 7.751 0.604 RESID 59 (G): N 101.896 101.896 103.633 -1.737 RESID 59 (G): C 171.619 171.619 175.090 -3.471 RESID 59 (G): CA 43.245 43.245 44.819 -1.574 RESID 59 (G): H 7.613 7.613 7.716 -0.103 RESID 60 (S): N 114.297 114.297 115.417 -1.120 RESID 60 (S): HA 4.548 4.548 4.563 -0.015 RESID 60 (S): C 171.232 171.232 174.117 -2.885 RESID 60 (S): CA 55.817 55.817 57.543 -1.726 RESID 60 (S): CB 61.793 61.793 63.764 -1.971 RESID 60 (S): H 7.570 7.570 7.870 -0.300 RESID 61 (I): N 125.096 125.096 125.395 -0.299 RESID 61 (I): HA 4.272 4.272 4.447 -0.175 RESID 61 (I): C 170.966 170.966 174.304 -3.338 RESID 61 (I): CA 56.364 56.364 57.976 -1.612 RESID 61 (I): CB 36.307 36.307 38.791 -2.484 RESID 61 (I): H 7.222 7.222 7.372 -0.150 RESID 62 (P): HA 4.317 4.317 4.495 -0.178 RESID 62 (P): C 173.935 173.935 176.446 -2.511 RESID 62 (P): CA 60.634 60.634 63.413 -2.779 RESID 62 (P): CB 29.399 29.399 31.568 -2.169 RESID 63 (K): N 115.837 115.837 117.700 -1.863 RESID 63 (K): HA 3.916 3.916 3.827 0.089 RESID 63 (K): C 172.800 172.800 176.390 -3.590 RESID 63 (K): CA 53.303 53.303 56.639 -3.336 RESID 63 (K): CB 26.973 26.973 30.030 -3.057 RESID 63 (K): H 8.584 8.584 8.502 0.082 RESID 64 (L): N 118.672 118.672 119.794 -1.122 RESID 64 (L): HA 3.625 3.625 4.038 -0.413 RESID 64 (L): C 173.690 173.690 175.840 -2.150 RESID 64 (L): CA 53.929 53.929 56.207 -2.278 RESID 64 (L): CB 39.878 39.878 42.333 -2.455 RESID 64 (L): H 7.116 7.116 7.507 -0.391 RESID 65 (N): N 125.562 125.562 123.676 1.886 RESID 65 (N): HA 4.879 4.879 5.007 -0.128 RESID 65 (N): C 174.338 174.338 175.603 -1.265 RESID 65 (N): CA 48.862 48.862 51.583 -2.721 RESID 65 (N): CB 34.238 34.238 39.171 -4.933 RESID 65 (N): H 9.348 9.348 8.298 1.050 RESID 66 (T): N 118.448 118.448 117.810 0.638 RESID 66 (T): HA 3.840 3.840 3.871 -0.031 RESID 66 (T): C 174.820 174.820 175.829 -1.009 RESID 66 (T): CA 62.576 62.576 65.999 -3.423 RESID 66 (T): CB 65.348 65.348 68.744 -3.396 RESID 66 (T): H 8.735 8.735 8.595 0.140 RESID 67 (N): N 121.545 121.545 118.701 2.844 RESID 67 (N): HA 4.460 4.460 4.450 0.010 RESID 67 (N): C 174.825 174.825 177.904 -3.079 RESID 67 (N): CA 53.781 53.781 55.908 -2.127 RESID 67 (N): CB 35.495 35.495 38.564 -3.069 RESID 67 (N): H 8.229 8.229 8.279 -0.050 RESID 68 (N): N 122.399 122.399 118.761 3.638 RESID 68 (N): HA 4.463 4.463 4.431 0.032 RESID 68 (N): C 175.357 175.357 176.428 -1.071 RESID 68 (N): CA 52.009 52.009 55.794 -3.785 RESID 68 (N): CB 32.853 32.853 37.962 -5.109 RESID 68 (N): H 7.153 7.153 8.086 -0.933 RESID 69 (A): N 123.588 123.588 120.088 3.500 RESID 69 (A): HA 3.930 3.930 4.055 -0.125 RESID 69 (A): C 175.919 175.919 178.130 -2.211 RESID 69 (A): CA 53.087 53.087 54.014 -0.927 RESID 69 (A): CB 14.867 14.867 18.474 -3.607 RESID 69 (A): H 7.942 7.942 7.351 0.591 RESID 70 (A): N 117.736 117.736 119.681 -1.945 RESID 70 (A): HA 4.250 4.250 4.161 0.089 RESID 70 (A): C 176.704 176.704 178.609 -1.905 RESID 70 (A): CA 51.706 51.706 54.305 -2.599 RESID 70 (A): CB 15.507 15.507 19.276 -3.769 RESID 70 (A): H 7.574 7.574 7.366 0.208 RESID 71 (A): N 117.858 117.858 120.681 -2.823 RESID 71 (A): HA 4.321 4.321 4.415 -0.094 RESID 71 (A): C 175.190 175.190 179.191 -4.001 RESID 71 (A): CA 50.142 50.142 53.645 -3.503 RESID 71 (A): CB 16.908 16.908 18.391 -1.483 RESID 71 (A): H 7.676 7.676 7.453 0.223 RESID 72 (L): N 117.566 117.566 122.405 -4.839 RESID 72 (L): HA 4.097 4.097 4.141 -0.043 RESID 72 (L): C 170.406 170.406 175.332 -4.926 RESID 72 (L): CA 57.688 57.688 59.603 -1.915 RESID 72 (L): CB 36.632 36.632 39.686 -3.054 RESID 72 (L): H 7.494 7.494 7.790 -0.296 RESID 73 (P): HA 3.793 3.793 4.293 -0.500 RESID 73 (P): C 176.416 176.416 179.251 -2.835 RESID 73 (P): CA 64.431 64.431 65.824 -1.393 RESID 73 (P): CB 27.928 27.928 30.760 -2.832 RESID 74 (G): N 106.170 106.170 107.395 -1.225 RESID 74 (G): C 176.081 176.081 176.406 -0.325 RESID 74 (G): CA 44.577 44.577 47.190 -2.612 RESID 74 (G): H 8.374 8.374 7.902 0.472 RESID 75 (K): N 121.379 121.379 119.173 2.206 RESID 75 (K): HA 4.162 4.162 4.191 -0.029 RESID 75 (K): C 175.735 175.735 178.036 -2.301 RESID 75 (K): CA 56.053 56.053 57.484 -1.431 RESID 75 (K): CB 30.087 30.087 31.907 -1.820 RESID 75 (K): H 8.417 8.417 8.171 0.246 RESID 76 (C): N 115.021 115.021 116.161 -1.140 RESID 76 (C): HA 4.895 4.895 4.410 0.485 RESID 76 (C): C 172.300 172.300 175.393 -3.093 RESID 76 (C): CA 49.730 49.730 59.576 -9.846 RESID 76 (C): CB 32.817 32.817 27.235 5.582 RESID 76 (C): H 7.756 7.756 7.710 0.046 RESID 77 (G): N 109.352 109.352 106.957 2.395 RESID 77 (G): C 171.753 171.753 173.986 -2.233 RESID 77 (G): CA 43.794 43.794 44.993 -1.199 RESID 77 (G): H 7.894 7.894 7.877 0.017 RESID 78 (V): N 115.528 115.528 117.559 -2.031 RESID 78 (V): HA 4.491 4.491 4.405 0.086 RESID 78 (V): C 171.256 171.256 174.768 -3.512 RESID 78 (V): CA 56.800 56.800 61.348 -4.548 RESID 78 (V): CB 31.741 31.741 32.579 -0.838 RESID 78 (V): H 8.137 8.137 7.473 0.664 RESID 79 (S): N 116.418 116.418 120.990 -4.572 RESID 79 (S): HA 4.583 4.583 4.660 -0.077 RESID 79 (S): C 170.681 170.681 174.122 -3.441 RESID 79 (S): CA 54.258 54.258 57.361 -3.103 RESID 79 (S): CB 61.468 61.468 64.050 -2.583 RESID 79 (S): H 8.124 8.124 8.301 -0.177 RESID 80 (I): N 120.257 120.257 123.821 -3.564 RESID 80 (I): HA 4.639 4.639 4.645 -0.006 RESID 80 (I): C 172.830 172.830 174.712 -1.882 RESID 80 (I): CA 55.333 55.333 57.520 -2.187 RESID 80 (I): CB 38.093 38.093 37.201 0.892 RESID 80 (I): H 8.089 8.089 8.389 -0.300 RESID 81 (P): HA 4.547 4.547 4.507 0.040 RESID 81 (P): C 171.325 171.325 175.998 -4.673 RESID 81 (P): CA 60.903 60.903 64.149 -3.246 RESID 81 (P): CB 27.693 27.693 32.083 -4.390 RESID 82 (Y): N 115.259 115.259 116.978 -1.719 RESID 82 (Y): HA 4.732 4.732 4.732 -0.000 RESID 82 (Y): C 170.187 170.187 173.949 -3.762 RESID 82 (Y): CA 51.930 51.930 53.997 -2.067 RESID 82 (Y): CB 37.275 37.275 40.002 -2.727 RESID 82 (Y): H 6.642 6.642 7.552 -0.910 RESID 83 (K): N 116.992 116.992 120.340 -3.348 RESID 83 (K): HA 4.464 4.464 4.277 0.187 RESID 83 (K): C 174.342 174.342 175.238 -0.896 RESID 83 (K): CA 51.653 51.653 55.097 -3.444 RESID 83 (K): CB 31.513 31.513 34.312 -2.799 RESID 83 (K): H 8.301 8.301 8.380 -0.079 RESID 84 (I): N 126.906 126.906 125.410 1.496 RESID 84 (I): HA 3.913 3.913 4.135 -0.222 RESID 84 (I): C 170.945 170.945 174.830 -3.885 RESID 84 (I): CA 59.761 59.761 61.342 -1.581 RESID 84 (I): CB 33.534 33.534 36.483 -2.950 RESID 84 (I): H 9.304 9.304 8.465 0.839 RESID 85 (S): N 120.246 120.246 120.238 0.008 RESID 85 (S): HA 4.563 4.563 4.859 -0.296 RESID 85 (S): C 171.695 171.695 175.382 -3.687 RESID 85 (S): CA 53.394 53.394 56.374 -2.980 RESID 85 (S): CB 61.638 61.638 65.042 -3.404 RESID 85 (S): H 7.256 7.256 7.779 -0.523 RESID 86 (T): N 115.458 115.458 115.193 0.265 RESID 86 (T): HA 4.147 4.147 4.250 -0.103 RESID 86 (T): C 172.663 172.663 175.557 -2.894 RESID 86 (T): CA 61.527 61.527 63.981 -2.454 RESID 86 (T): CB 65.858 65.858 68.717 -2.859 RESID 86 (T): H 8.819 8.819 8.598 0.221 RESID 87 (S): N 114.029 114.029 116.072 -2.043 RESID 87 (S): HA 4.524 4.524 4.568 -0.044 RESID 87 (S): C 172.010 172.010 174.840 -2.830 RESID 87 (S): CA 55.408 55.408 59.501 -4.093 RESID 87 (S): CB 61.144 61.144 63.849 -2.705 RESID 87 (S): H 8.239 8.239 8.019 0.220 RESID 88 (T): N 120.831 120.831 119.666 1.165 RESID 88 (T): HA 3.808 3.808 4.296 -0.488 RESID 88 (T): C 181.273 181.273 173.966 7.307 RESID 88 (T): CA 61.409 61.409 63.460 -2.051 RESID 88 (T): CB 67.556 67.556 69.556 -2.000 RESID 88 (T): H 7.142 7.142 7.247 -0.105 RESID 89 (N): N 124.818 124.818 124.783 0.035 RESID 89 (N): HA 4.819 4.819 4.777 0.042 RESID 89 (N): C 173.325 173.325 175.145 -1.820 RESID 89 (N): CA 48.483 48.483 52.147 -3.664 RESID 89 (N): CB 34.958 34.958 37.639 -2.681 RESID 89 (N): H 8.754 8.754 8.641 0.113 RESID 90 (C): N 123.361 123.361 123.114 0.247 RESID 90 (C): HA 4.174 4.174 3.816 0.358 RESID 90 (C): C 172.573 172.573 176.219 -3.646 RESID 90 (C): CA 54.158 54.158 60.724 -6.566 RESID 90 (C): CB 36.687 36.687 26.320 10.367 RESID 90 (C): H 8.790 8.790 8.498 0.292 RESID 91 (N): N 115.199 115.199 117.270 -2.071 RESID 91 (N): HA 4.578 4.578 4.609 -0.031 RESID 91 (N): C 173.584 173.584 176.253 -2.669 RESID 91 (N): CA 52.264 52.264 55.205 -2.941 RESID 91 (N): CB 35.690 35.690 38.698 -3.008 RESID 91 (N): H 8.320 8.320 8.007 0.313 RESID 92 (T): N 107.497 107.497 109.768 -2.271 RESID 92 (T): HA 4.388 4.388 4.321 0.067 RESID 92 (T): C 171.702 171.702 175.168 -3.466 RESID 92 (T): CA 58.280 58.280 61.664 -3.384 RESID 92 (T): CB 66.107 66.107 69.261 -3.154 RESID 92 (T): H 7.338 7.338 7.679 -0.341 RESID 93 (V): N 123.151 123.151 122.208 0.943 RESID 93 (V): HA 3.667 3.667 4.003 -0.336 RESID 93 (V): C 172.207 172.207 176.014 -3.807 RESID 93 (V): CA 59.846 59.846 61.515 -1.669 RESID 93 (V): CB 29.999 29.999 32.514 -2.515 RESID 93 (V): H 6.806 6.806 7.328 -0.522 RESID 94 (R): N 127.129 127.129 124.972 2.157 RESID 94 (R): HA 4.339 4.339 3.987 0.352 RESID 94 (R): C 171.859 171.859 176.177 -4.318 RESID 94 (R): CA 52.395 52.395 56.165 -3.770 RESID 94 (R): CB 26.973 26.973 30.898 -3.925 RESID 94 (R): H 8.201 8.201 8.246 -0.045 N HA C CA CB H RESID 3 (S): 0.752 0.035 -2.062 -3.474 -3.527 0.185 RESID 4 (C): -2.305 0.332 -2.428 -9.586 3.772 0.165 RESID 5 (G): 4.556 ----- -1.804 -2.964 ----- -0.031 RESID 6 (T): 3.085 -0.327 -3.075 -1.770 -3.426 0.289 RESID 7 (V): -0.953 -0.094 -4.366 -2.486 -2.535 -0.196 RESID 8 (S): -1.870 -0.299 -2.044 -2.009 -3.402 0.271 RESID 9 (A): 0.259 0.023 -1.000 -2.393 -2.786 0.242 RESID 10 (D): 0.525 -0.158 -4.336 -2.760 -5.722 0.278 RESID 11 (L): -4.563 0.046 -3.222 -5.085 -1.740 0.454 RESID 12 (A): 1.383 0.161 -2.347 -2.643 -3.127 -0.762 RESID 13 (P): ----- 0.196 -1.831 -2.533 -2.437 ----- RESID 14 (C): -2.756 0.085 -4.368 -8.788 12.080 1.350 RESID 15 (V): 0.532 -0.185 -3.692 -0.877 -2.964 -0.323 RESID 16 (T): -2.633 0.077 -0.790 -2.398 -3.614 0.272 RESID 17 (Y): 4.687 -0.104 -3.097 -2.150 -3.111 0.097 RESID 18 (L): 0.259 -0.138 -4.966 -2.798 -3.510 0.722 RESID 19 (Q): 0.984 0.016 -2.769 -2.721 -1.608 -0.136 RESID 20 (A): 2.150 -0.096 -4.419 -1.353 -2.955 0.129 RESID 21 (P): ----- 0.012 -3.044 -2.320 -2.585 ----- RESID 22 (N): -0.467 0.218 -2.318 -4.164 -2.944 -0.291 RESID 23 (N): -1.197 -0.052 -2.821 -2.512 -3.759 0.184 RESID 24 (A): -1.023 -0.158 -3.159 -2.258 -1.834 -0.302 RESID 25 (S): -0.838 0.225 8.800 -2.040 -3.192 0.155 RESID 26 (P): ----- -0.331 ----- -3.765 -3.516 ----- RESID 27 (P): ----- 0.156 ----- -2.379 -2.377 ----- RESID 28 (P): ----- 0.164 ----- -2.029 -3.555 ----- RESID 29 (P): ----- 0.082 -1.266 -2.335 -2.886 ----- RESID 30 (C): -3.188 0.161 -4.455 -5.682 8.757 0.013 RESID 31 (C): -4.039 0.515 -2.791 -10.773 4.371 -0.909 RESID 32 (A): 0.218 0.090 -1.692 -2.652 -2.798 0.655 RESID 33 (G): 1.959 ----- -3.486 -2.484 ----- -0.017 RESID 34 (V): -0.225 -0.177 -3.841 -2.107 -2.280 0.459 RESID 35 (K): -1.910 -0.254 -2.104 -1.423 -2.310 0.568 RESID 36 (K): -0.257 -0.115 -1.605 -1.802 -2.031 0.103 RESID 37 (L): 1.629 0.021 -3.024 -2.385 -2.298 0.389 RESID 38 (L): -3.015 0.062 -1.111 -3.484 -2.756 -0.188 RESID 39 (A): 1.027 -0.166 -2.451 -1.981 -3.732 0.308 RESID 40 (A): -3.991 0.149 -3.090 -3.713 -3.643 -0.421 RESID 41 (A): 3.275 0.376 -4.797 -4.452 -5.102 -0.531 RESID 42 (T): -0.783 0.092 -3.065 -2.903 -2.218 0.176 RESID 43 (T): -0.713 0.161 -2.654 -3.812 -1.302 0.127 RESID 44 (T): 3.437 -0.439 ----- -0.711 -3.479 0.852 RESID 45 (P): ----- -0.308 -1.072 -2.008 -2.991 ----- RESID 46 (D): -2.893 0.124 -2.211 -2.384 -2.501 -0.934 RESID 47 (R): 3.498 -0.200 -1.535 -1.663 -2.932 0.813 RESID 48 (Q): 1.775 -0.390 -2.628 -1.934 -3.083 0.348 RESID 49 (A): 1.480 0.202 -1.500 -2.294 -2.720 0.377 RESID 50 (A): 0.796 -0.253 -2.953 -1.999 -4.105 0.862 RESID 51 (C): 1.408 -0.172 -2.949 -2.940 8.649 -0.523 RESID 52 (N): 2.881 -0.312 -0.911 -1.636 -1.955 0.745 RESID 53 (C): -1.103 0.348 -1.343 -8.060 8.242 1.328 RESID 54 (L): 6.067 0.016 -4.000 -1.960 -2.532 0.945 RESID 55 (K): 3.201 -0.080 -1.219 -1.744 -1.881 0.628 RESID 56 (S): -1.894 -0.097 -1.589 -2.463 -3.107 0.187 RESID 57 (A): 1.712 -0.050 -1.726 -2.261 -3.376 0.518 RESID 58 (A): -2.431 -0.213 -3.444 -2.431 -4.498 0.604 RESID 59 (G): -1.737 ----- -3.471 -1.574 ----- -0.103 RESID 60 (S): -1.120 -0.015 -2.885 -1.726 -1.971 -0.300 RESID 61 (I): -0.299 -0.175 -3.338 -1.612 -2.484 -0.150 RESID 62 (P): ----- -0.178 -2.511 -2.779 -2.169 ----- RESID 63 (K): -1.863 0.089 -3.590 -3.336 -3.057 0.082 RESID 64 (L): -1.122 -0.413 -2.150 -2.278 -2.455 -0.391 RESID 65 (N): 1.886 -0.128 -1.265 -2.721 -4.933 1.050 RESID 66 (T): 0.638 -0.031 -1.009 -3.423 -3.396 0.140 RESID 67 (N): 2.844 0.010 -3.079 -2.127 -3.069 -0.050 RESID 68 (N): 3.638 0.032 -1.071 -3.785 -5.109 -0.933 RESID 69 (A): 3.500 -0.125 -2.211 -0.927 -3.607 0.591 RESID 70 (A): -1.945 0.089 -1.905 -2.599 -3.769 0.208 RESID 71 (A): -2.823 -0.094 -4.001 -3.503 -1.483 0.223 RESID 72 (L): -4.839 -0.043 -4.926 -1.915 -3.054 -0.296 RESID 73 (P): ----- -0.500 -2.835 -1.393 -2.832 ----- RESID 74 (G): -1.225 ----- -0.325 -2.612 ----- 0.472 RESID 75 (K): 2.206 -0.029 -2.301 -1.431 -1.820 0.246 RESID 76 (C): -1.140 0.485 -3.093 -9.846 5.582 0.046 RESID 77 (G): 2.395 ----- -2.233 -1.199 ----- 0.017 RESID 78 (V): -2.031 0.086 -3.512 -4.548 -0.838 0.664 RESID 79 (S): -4.572 -0.077 -3.441 -3.103 -2.583 -0.177 RESID 80 (I): -3.564 -0.006 -1.882 -2.187 0.892 -0.300 RESID 81 (P): ----- 0.040 -4.673 -3.246 -4.390 ----- RESID 82 (Y): -1.719 -0.000 -3.762 -2.067 -2.727 -0.910 RESID 83 (K): -3.348 0.187 -0.896 -3.444 -2.799 -0.079 RESID 84 (I): 1.496 -0.222 -3.885 -1.581 -2.950 0.839 RESID 85 (S): 0.008 -0.296 -3.687 -2.980 -3.404 -0.523 RESID 86 (T): 0.265 -0.103 -2.894 -2.454 -2.859 0.221 RESID 87 (S): -2.043 -0.044 -2.830 -4.093 -2.705 0.220 RESID 88 (T): 1.165 -0.488 7.307 -2.051 -2.000 -0.105 RESID 89 (N): 0.035 0.042 -1.820 -3.664 -2.681 0.113 RESID 90 (C): 0.247 0.358 -3.646 -6.566 10.367 0.292 RESID 91 (N): -2.071 -0.031 -2.669 -2.941 -3.008 0.313 RESID 92 (T): -2.271 0.067 -3.466 -3.384 -3.154 -0.341 RESID 93 (V): 0.943 -0.336 -3.807 -1.669 -2.515 -0.522 RESID 94 (R): 2.157 0.352 -4.318 -3.770 -3.925 -0.045 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 83 Average Difference: 0.094 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 98 Average Difference: 0.005 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 3.161 ppm Count: 89 Average Difference: 2.495 +/- 1.952 ppm DATA CS_STAT_INFO CA RMS: 3.485 ppm Count: 93 Average Difference: 2.963 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 3.816 ppm Count: 88 Average Difference: 1.928 +/- 3.312 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 83 Average Difference: -0.127 +/- 0.484 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 121.857 1.581 RESID 2 (L): HA 4.344 4.344 4.613 -0.269 RESID 2 (L): C 172.388 172.388 175.884 -3.496 RESID 2 (L): CA 52.560 52.560 55.133 -2.573 RESID 2 (L): CB 40.603 40.603 42.155 -1.552 RESID 2 (L): H 8.368 8.368 8.156 0.212 RESID 3 (S): N 119.868 119.868 118.785 1.083 RESID 3 (S): HA 4.748 4.748 4.641 0.107 RESID 3 (S): C 173.163 173.163 175.763 -2.600 RESID 3 (S): CA 53.523 53.523 56.928 -3.405 RESID 3 (S): CB 62.412 62.412 65.446 -3.034 RESID 3 (S): H 8.550 8.550 8.293 0.257 RESID 4 (C): N 120.408 120.408 126.086 -5.678 RESID 4 (C): HA 4.586 4.586 4.314 0.272 RESID 4 (C): C 175.067 175.067 177.044 -1.977 RESID 4 (C): CA 52.166 52.166 60.640 -8.474 RESID 4 (C): CB 30.372 30.372 26.738 3.634 RESID 4 (C): H 9.222 9.222 9.055 0.167 RESID 5 (G): N 110.663 110.663 107.162 3.501 RESID 5 (G): C 174.023 174.023 175.353 -1.330 RESID 5 (G): CA 44.577 44.577 47.389 -2.812 RESID 5 (G): H 8.721 8.721 8.003 0.718 RESID 6 (T): N 118.884 118.884 116.255 2.629 RESID 6 (T): HA 4.031 4.031 4.483 -0.452 RESID 6 (T): C 172.782 172.782 175.994 -3.212 RESID 6 (T): CA 62.801 62.801 64.464 -1.663 RESID 6 (T): CB 65.896 65.896 69.466 -3.570 RESID 6 (T): H 7.676 7.676 7.817 -0.141 RESID 7 (V): N 120.789 120.789 122.916 -2.127 RESID 7 (V): HA 3.607 3.607 4.038 -0.431 RESID 7 (V): C 174.356 174.356 177.835 -3.479 RESID 7 (V): CA 63.774 63.774 65.024 -1.250 RESID 7 (V): CB 28.610 28.610 30.854 -2.244 RESID 7 (V): H 7.280 7.280 7.325 -0.045 RESID 8 (S): N 114.047 114.047 115.019 -0.972 RESID 8 (S): HA 3.858 3.858 4.089 -0.231 RESID 8 (S): C 173.948 173.948 175.947 -1.999 RESID 8 (S): CA 59.791 59.791 61.592 -1.801 RESID 8 (S): CB 59.242 59.242 62.736 -3.494 RESID 8 (S): H 8.501 8.501 7.914 0.587 RESID 9 (A): N 123.669 123.669 123.536 0.133 RESID 9 (A): HA 4.165 4.165 4.097 0.068 RESID 9 (A): C 177.740 177.740 178.576 -0.836 RESID 9 (A): CA 52.218 52.218 54.957 -2.739 RESID 9 (A): CB 15.348 15.348 18.298 -2.950 RESID 9 (A): H 7.685 7.685 7.695 -0.010 RESID 10 (D): N 118.653 118.653 116.087 2.566 RESID 10 (D): HA 4.414 4.414 4.433 -0.019 RESID 10 (D): C 173.327 173.327 177.604 -4.277 RESID 10 (D): CA 53.357 53.357 55.998 -2.641 RESID 10 (D): CB 35.579 35.579 40.718 -5.139 RESID 10 (D): H 8.161 8.161 7.816 0.345 RESID 11 (L): N 115.104 115.104 119.681 -4.577 RESID 11 (L): HA 4.183 4.183 4.289 -0.106 RESID 11 (L): C 175.206 175.206 177.631 -2.425 RESID 11 (L): CA 51.360 51.360 56.455 -5.095 RESID 11 (L): CB 40.185 40.185 42.045 -1.860 RESID 11 (L): H 7.731 7.731 7.421 0.310 RESID 12 (A): N 124.133 124.133 123.411 0.722 RESID 12 (A): HA 4.309 4.309 4.106 0.203 RESID 12 (A): C 174.540 174.540 177.484 -2.944 RESID 12 (A): CA 54.075 54.075 56.793 -2.718 RESID 12 (A): CB 13.256 13.256 16.136 -2.880 RESID 12 (A): H 7.481 7.481 8.366 -0.885 RESID 13 (P): HA 4.674 4.674 4.478 0.196 RESID 13 (P): C 174.824 174.824 176.693 -1.869 RESID 13 (P): CA 61.982 61.982 64.521 -2.539 RESID 13 (P): CB 28.804 28.804 31.241 -2.437 RESID 14 (C): N 114.225 114.225 117.184 -2.959 RESID 14 (C): HA 4.722 4.722 4.650 0.072 RESID 14 (C): C 172.376 172.376 176.800 -4.424 RESID 14 (C): CA 51.481 51.481 60.316 -8.835 RESID 14 (C): CB 39.508 39.508 27.736 11.772 RESID 14 (C): H 8.938 8.938 7.611 1.327 RESID 15 (V): N 122.488 122.488 122.584 -0.096 RESID 15 (V): HA 3.350 3.350 3.587 -0.237 RESID 15 (V): C 173.644 173.644 177.947 -4.303 RESID 15 (V): CA 66.608 66.608 67.047 -0.439 RESID 15 (V): CB 28.692 28.692 30.872 -2.180 RESID 15 (V): H 7.767 7.767 8.351 -0.584 RESID 16 (T): N 112.169 112.169 114.344 -2.175 RESID 16 (T): HA 4.012 4.012 3.947 0.065 RESID 16 (T): C 175.021 175.021 176.017 -0.996 RESID 16 (T): CA 63.879 63.879 66.228 -2.349 RESID 16 (T): CB 65.364 65.364 68.783 -3.419 RESID 16 (T): H 8.258 8.258 8.107 0.151 RESID 17 (Y): N 124.563 124.563 121.523 3.040 RESID 17 (Y): HA 4.265 4.265 4.343 -0.078 RESID 17 (Y): C 174.326 174.326 177.772 -3.446 RESID 17 (Y): CA 58.001 58.001 60.166 -2.165 RESID 17 (Y): CB 35.252 35.252 38.141 -2.889 RESID 17 (Y): H 8.280 8.280 8.146 0.134 RESID 18 (L): N 119.213 119.213 118.703 0.510 RESID 18 (L): HA 3.630 3.630 3.689 -0.059 RESID 18 (L): C 172.858 172.858 178.075 -5.217 RESID 18 (L): CA 54.171 54.171 57.118 -2.947 RESID 18 (L): CB 38.310 38.310 41.815 -3.505 RESID 18 (L): H 8.394 8.394 7.888 0.506 RESID 19 (Q): N 114.782 114.782 114.321 0.461 RESID 19 (Q): HA 4.582 4.582 4.587 -0.005 RESID 19 (Q): C 172.754 172.754 175.550 -2.796 RESID 19 (Q): CA 52.320 52.320 55.100 -2.780 RESID 19 (Q): CB 27.954 27.954 29.517 -1.563 RESID 19 (Q): H 7.319 7.319 7.583 -0.264 RESID 20 (A): N 126.473 126.473 124.251 2.222 RESID 20 (A): HA 4.494 4.494 4.612 -0.118 RESID 20 (A): C 171.072 171.072 175.598 -4.526 RESID 20 (A): CA 48.862 48.862 50.265 -1.403 RESID 20 (A): CB 15.610 15.610 18.602 -2.992 RESID 20 (A): H 7.292 7.292 7.174 0.118 RESID 21 (P): HA 4.440 4.440 4.480 -0.040 RESID 21 (P): C 174.052 174.052 177.118 -3.066 RESID 21 (P): CA 59.522 59.522 62.253 -2.731 RESID 21 (P): CB 29.853 29.853 32.606 -2.753 RESID 22 (N): N 117.448 117.448 117.597 -0.149 RESID 22 (N): HA 4.754 4.754 4.594 0.160 RESID 22 (N): C 173.299 173.299 175.725 -2.426 RESID 22 (N): CA 51.478 51.478 55.518 -4.040 RESID 22 (N): CB 35.291 35.291 38.341 -3.050 RESID 22 (N): H 8.466 8.466 8.683 -0.217 RESID 23 (N): N 113.171 113.171 115.975 -2.804 RESID 23 (N): HA 4.555 4.555 4.607 -0.052 RESID 23 (N): C 172.210 172.210 175.262 -3.052 RESID 23 (N): CA 50.626 50.626 54.254 -3.628 RESID 23 (N): CB 34.278 34.278 38.424 -4.146 RESID 23 (N): H 8.187 8.187 8.181 0.006 RESID 24 (A): N 122.578 122.578 121.729 0.849 RESID 24 (A): HA 4.394 4.394 4.492 -0.098 RESID 24 (A): C 173.708 173.708 176.310 -2.602 RESID 24 (A): CA 49.696 49.696 52.106 -2.410 RESID 24 (A): CB 18.288 18.288 20.163 -1.875 RESID 24 (A): H 7.381 7.381 7.569 -0.188 RESID 25 (S): N 115.237 115.237 114.842 0.395 RESID 25 (S): HA 4.922 4.922 4.405 0.517 RESID 25 (S): C 181.107 181.107 171.831 9.276 RESID 25 (S): CA 53.033 53.033 55.419 -2.386 RESID 25 (S): CB 61.549 61.549 64.932 -3.383 RESID 25 (S): H 8.649 8.649 8.135 0.514 RESID 26 (P): HA 4.014 4.014 4.130 -0.116 RESID 26 (P): CA 57.292 57.292 61.800 -4.508 RESID 26 (P): CB 27.450 27.450 30.902 -3.452 RESID 27 (P): HA 4.881 4.881 4.584 0.297 RESID 27 (P): CA 58.500 58.500 61.072 -2.572 RESID 27 (P): CB 28.489 28.489 31.092 -2.603 RESID 28 (P): HA 4.421 4.421 4.200 0.221 RESID 28 (P): CA 64.505 64.505 67.033 -2.528 RESID 28 (P): CB 26.217 26.217 29.292 -3.075 RESID 29 (P): HA 4.477 4.477 4.296 0.181 RESID 29 (P): C 177.330 177.330 178.922 -1.592 RESID 29 (P): CA 62.883 62.883 65.621 -2.738 RESID 29 (P): CB 28.301 28.301 30.997 -2.696 RESID 30 (C): N 114.694 114.694 117.975 -3.281 RESID 30 (C): HA 4.456 4.456 4.306 0.150 RESID 30 (C): C 172.260 172.260 177.116 -4.856 RESID 30 (C): CA 55.585 55.585 61.242 -5.657 RESID 30 (C): CB 34.602 34.602 25.672 8.930 RESID 30 (C): H 7.637 7.637 7.703 -0.066 RESID 31 (C): N 116.335 116.335 120.589 -4.254 RESID 31 (C): HA 4.607 4.607 4.115 0.492 RESID 31 (C): C 174.401 174.401 177.233 -2.832 RESID 31 (C): CA 51.858 51.858 63.130 -11.272 RESID 31 (C): CB 29.979 29.979 25.680 4.299 RESID 31 (C): H 7.083 7.083 8.314 -1.231 RESID 32 (A): N 121.738 121.738 121.405 0.333 RESID 32 (A): HA 4.070 4.070 3.970 0.100 RESID 32 (A): C 177.730 177.730 179.398 -1.668 RESID 32 (A): CA 52.557 52.557 55.329 -2.772 RESID 32 (A): CB 15.204 15.204 17.939 -2.735 RESID 32 (A): H 8.481 8.481 8.239 0.242 RESID 33 (G): N 108.715 108.715 106.659 2.056 RESID 33 (G): C 172.825 172.825 176.163 -3.338 RESID 33 (G): CA 44.748 44.748 47.276 -2.527 RESID 33 (G): H 7.683 7.683 7.916 -0.233 RESID 34 (V): N 121.079 121.079 121.150 -0.071 RESID 34 (V): HA 3.489 3.489 3.678 -0.189 RESID 34 (V): C 174.764 174.764 178.538 -3.774 RESID 34 (V): CA 63.930 63.930 66.367 -2.437 RESID 34 (V): CB 29.037 29.037 31.612 -2.575 RESID 34 (V): H 8.085 8.085 7.647 0.438 RESID 35 (K): N 117.845 117.845 119.204 -1.359 RESID 35 (K): HA 3.814 3.814 4.041 -0.227 RESID 35 (K): C 176.677 176.677 179.204 -2.527 RESID 35 (K): CA 57.849 57.849 59.391 -1.542 RESID 35 (K): CB 29.635 29.635 31.898 -2.264 RESID 35 (K): H 8.089 8.089 7.581 0.508 RESID 36 (K): N 120.507 120.507 120.458 0.049 RESID 36 (K): HA 3.946 3.946 4.094 -0.148 RESID 36 (K): C 176.481 176.481 178.792 -2.311 RESID 36 (K): CA 56.889 56.889 58.542 -1.653 RESID 36 (K): CB 29.999 29.999 32.027 -2.028 RESID 36 (K): H 7.940 7.940 7.864 0.076 RESID 37 (L): N 121.929 121.929 119.763 2.166 RESID 37 (L): HA 4.012 4.012 3.968 0.044 RESID 37 (L): C 175.490 175.490 178.525 -3.035 RESID 37 (L): CA 55.567 55.567 57.662 -2.095 RESID 37 (L): CB 38.621 38.621 41.372 -2.751 RESID 37 (L): H 7.882 7.882 7.635 0.247 RESID 38 (L): N 117.061 117.061 118.639 -1.578 RESID 38 (L): HA 4.050 4.050 3.939 0.111 RESID 38 (L): C 177.275 177.275 177.867 -0.592 RESID 38 (L): CA 54.535 54.535 57.571 -3.036 RESID 38 (L): CB 38.448 38.448 41.661 -3.213 RESID 38 (L): H 7.812 7.812 7.494 0.318 RESID 39 (A): N 119.986 119.986 118.482 1.504 RESID 39 (A): HA 4.105 4.105 4.247 -0.142 RESID 39 (A): C 175.721 175.721 178.363 -2.642 RESID 39 (A): CA 50.910 50.910 52.882 -1.972 RESID 39 (A): CB 15.545 15.545 19.375 -3.830 RESID 39 (A): H 7.914 7.914 7.621 0.293 RESID 40 (A): N 118.015 118.015 121.691 -3.676 RESID 40 (A): HA 4.266 4.266 4.202 0.064 RESID 40 (A): C 174.416 174.416 177.884 -3.468 RESID 40 (A): CA 49.886 49.886 53.750 -3.864 RESID 40 (A): CB 16.330 16.330 19.545 -3.215 RESID 40 (A): H 7.302 7.302 7.485 -0.183 RESID 41 (A): N 122.389 122.389 118.794 3.595 RESID 41 (A): HA 4.605 4.605 4.274 0.331 RESID 41 (A): C 172.709 172.709 176.790 -4.081 RESID 41 (A): CA 47.917 47.917 52.394 -4.477 RESID 41 (A): CB 15.072 15.072 19.869 -4.797 RESID 41 (A): H 7.304 7.304 7.868 -0.564 RESID 42 (T): N 113.142 113.142 115.249 -2.107 RESID 42 (T): HA 4.422 4.422 4.443 -0.021 RESID 42 (T): C 172.086 172.086 175.476 -3.390 RESID 42 (T): CA 59.772 59.772 63.123 -3.351 RESID 42 (T): CB 66.992 66.992 69.687 -2.695 RESID 42 (T): H 8.663 8.663 8.669 -0.006 RESID 43 (T): N 111.501 111.501 112.580 -1.079 RESID 43 (T): HA 4.704 4.704 4.523 0.181 RESID 43 (T): C 172.283 172.283 175.730 -3.447 RESID 43 (T): CA 56.869 56.869 60.174 -3.305 RESID 43 (T): CB 69.211 69.211 70.882 -1.671 RESID 43 (T): H 7.705 7.705 7.589 0.116 RESID 44 (T): N 119.157 119.157 114.986 4.171 RESID 44 (T): HA 3.861 3.861 4.359 -0.498 RESID 44 (T): CA 66.420 66.420 67.722 -1.303 RESID 44 (T): CB 63.702 63.702 67.004 -3.302 RESID 44 (T): H 9.305 9.305 8.494 0.811 RESID 45 (P): HA 4.345 4.345 4.506 -0.161 RESID 45 (P): C 177.238 177.238 178.037 -0.799 RESID 45 (P): CA 63.192 63.192 65.138 -1.946 RESID 45 (P): CB 28.232 28.232 31.407 -3.175 RESID 46 (D): N 117.412 117.412 119.293 -1.881 RESID 46 (D): HA 4.571 4.571 4.435 0.136 RESID 46 (D): C 175.358 175.358 178.510 -3.152 RESID 46 (D): CA 54.436 54.436 56.811 -2.375 RESID 46 (D): CB 37.884 37.884 40.605 -2.721 RESID 46 (D): H 7.238 7.238 8.046 -0.808 RESID 47 (R): N 122.342 122.342 119.257 3.085 RESID 47 (R): HA 3.754 3.754 4.148 -0.394 RESID 47 (R): C 176.688 176.688 178.357 -1.669 RESID 47 (R): CA 57.351 57.351 58.674 -1.323 RESID 47 (R): CB 26.606 26.606 29.117 -2.511 RESID 47 (R): H 8.383 8.383 7.631 0.752 RESID 48 (Q): N 120.813 120.813 119.070 1.743 RESID 48 (Q): HA 3.650 3.650 4.003 -0.353 RESID 48 (Q): C 175.354 175.354 177.179 -1.825 RESID 48 (Q): CA 56.742 56.742 58.394 -1.652 RESID 48 (Q): CB 25.406 25.406 28.537 -3.131 RESID 48 (Q): H 8.176 8.176 7.746 0.430 RESID 49 (A): N 122.476 122.476 121.946 0.530 RESID 49 (A): HA 4.224 4.224 3.839 0.385 RESID 49 (A): C 177.581 177.581 178.775 -1.194 RESID 49 (A): CA 52.410 52.410 54.802 -2.392 RESID 49 (A): CB 15.305 15.305 18.180 -2.875 RESID 49 (A): H 8.079 8.079 7.467 0.612 RESID 50 (A): N 121.104 121.104 120.067 1.037 RESID 50 (A): HA 3.686 3.686 3.980 -0.294 RESID 50 (A): C 175.478 175.478 178.558 -3.080 RESID 50 (A): CA 53.344 53.344 55.093 -1.749 RESID 50 (A): CB 14.032 14.032 18.038 -4.006 RESID 50 (A): H 8.494 8.494 7.663 0.831 RESID 51 (C): N 117.063 117.063 115.535 1.528 RESID 51 (C): HA 4.091 4.091 4.011 0.080 RESID 51 (C): C 173.692 173.692 176.463 -2.771 RESID 51 (C): CA 57.660 57.660 60.390 -2.730 RESID 51 (C): CB 34.278 34.278 25.112 9.166 RESID 51 (C): H 7.466 7.466 7.760 -0.294 RESID 52 (N): N 120.867 120.867 118.032 2.835 RESID 52 (N): HA 4.403 4.403 4.690 -0.287 RESID 52 (N): C 176.290 176.290 177.200 -0.910 RESID 52 (N): CA 54.177 54.177 55.789 -1.612 RESID 52 (N): CB 36.302 36.302 38.274 -1.972 RESID 52 (N): H 8.164 8.164 7.314 0.850 RESID 53 (C): N 119.542 119.542 119.725 -0.183 RESID 53 (C): HA 4.543 4.543 4.268 0.275 RESID 53 (C): C 175.294 175.294 177.084 -1.790 RESID 53 (C): CA 53.637 53.637 62.348 -8.711 RESID 53 (C): CB 34.302 34.302 26.351 7.951 RESID 53 (C): H 8.974 8.974 7.766 1.208 RESID 54 (L): N 124.510 124.510 118.728 5.782 RESID 54 (L): HA 3.964 3.964 3.885 0.079 RESID 54 (L): C 175.082 175.082 179.089 -4.007 RESID 54 (L): CA 55.725 55.725 57.946 -2.220 RESID 54 (L): CB 39.035 39.035 41.328 -2.293 RESID 54 (L): H 8.794 8.794 7.907 0.887 RESID 55 (K): N 120.615 120.615 118.472 2.143 RESID 55 (K): HA 3.929 3.929 4.054 -0.125 RESID 55 (K): C 176.860 176.860 178.416 -1.556 RESID 55 (K): CA 57.089 57.089 59.342 -2.253 RESID 55 (K): CB 30.420 30.420 32.375 -1.955 RESID 55 (K): H 8.119 8.119 7.586 0.533 RESID 56 (S): N 113.653 113.653 115.365 -1.712 RESID 56 (S): HA 4.202 4.202 4.302 -0.100 RESID 56 (S): C 175.009 175.009 176.796 -1.787 RESID 56 (S): CA 58.397 58.397 60.859 -2.462 RESID 56 (S): CB 60.063 60.063 63.031 -2.967 RESID 56 (S): H 7.746 7.746 7.435 0.311 RESID 57 (A): N 125.184 125.184 123.781 1.403 RESID 57 (A): HA 4.073 4.073 4.058 0.015 RESID 57 (A): C 177.735 177.735 179.495 -1.760 RESID 57 (A): CA 52.222 52.222 54.626 -2.404 RESID 57 (A): CB 14.710 14.710 17.959 -3.249 RESID 57 (A): H 8.370 8.370 8.366 0.004 RESID 58 (A): N 119.288 119.288 121.067 -1.779 RESID 58 (A): HA 3.873 3.873 4.125 -0.252 RESID 58 (A): C 176.201 176.201 179.775 -3.574 RESID 58 (A): CA 52.154 52.154 54.401 -2.247 RESID 58 (A): CB 13.944 13.944 18.500 -4.556 RESID 58 (A): H 8.355 8.355 7.720 0.635 RESID 59 (G): N 101.896 101.896 104.461 -2.565 RESID 59 (G): C 171.619 171.619 174.737 -3.118 RESID 59 (G): CA 43.245 43.245 45.800 -2.555 RESID 59 (G): H 7.613 7.613 8.173 -0.560 RESID 60 (S): N 114.297 114.297 115.004 -0.707 RESID 60 (S): HA 4.548 4.548 4.572 -0.024 RESID 60 (S): C 171.232 171.232 173.761 -2.529 RESID 60 (S): CA 55.817 55.817 57.563 -1.746 RESID 60 (S): CB 61.793 61.793 64.177 -2.384 RESID 60 (S): H 7.570 7.570 7.679 -0.109 RESID 61 (I): N 125.096 125.096 126.048 -0.952 RESID 61 (I): HA 4.272 4.272 4.476 -0.204 RESID 61 (I): C 170.966 170.966 174.310 -3.344 RESID 61 (I): CA 56.364 56.364 58.204 -1.840 RESID 61 (I): CB 36.307 36.307 39.114 -2.807 RESID 61 (I): H 7.222 7.222 7.443 -0.221 RESID 62 (P): HA 4.317 4.317 4.401 -0.084 RESID 62 (P): C 173.935 173.935 176.317 -2.382 RESID 62 (P): CA 60.634 60.634 63.252 -2.618 RESID 62 (P): CB 29.399 29.399 31.782 -2.383 RESID 63 (K): N 115.837 115.837 117.187 -1.350 RESID 63 (K): HA 3.916 3.916 3.841 0.075 RESID 63 (K): C 172.800 172.800 176.286 -3.486 RESID 63 (K): CA 53.303 53.303 56.360 -3.057 RESID 63 (K): CB 26.973 26.973 29.816 -2.843 RESID 63 (K): H 8.584 8.584 8.577 0.007 RESID 64 (L): N 118.672 118.672 120.486 -1.814 RESID 64 (L): HA 3.625 3.625 4.007 -0.382 RESID 64 (L): C 173.690 173.690 176.087 -2.397 RESID 64 (L): CA 53.929 53.929 56.077 -2.148 RESID 64 (L): CB 39.878 39.878 42.176 -2.298 RESID 64 (L): H 7.116 7.116 7.589 -0.473 RESID 65 (N): N 125.562 125.562 124.589 0.973 RESID 65 (N): HA 4.879 4.879 5.024 -0.145 RESID 65 (N): C 174.338 174.338 175.715 -1.377 RESID 65 (N): CA 48.862 48.862 51.582 -2.720 RESID 65 (N): CB 34.238 34.238 38.976 -4.738 RESID 65 (N): H 9.348 9.348 8.515 0.833 RESID 66 (T): N 118.448 118.448 116.779 1.669 RESID 66 (T): HA 3.840 3.840 3.869 -0.029 RESID 66 (T): C 174.820 174.820 175.810 -0.990 RESID 66 (T): CA 62.576 62.576 65.446 -2.870 RESID 66 (T): CB 65.348 65.348 68.740 -3.392 RESID 66 (T): H 8.735 8.735 8.544 0.191 RESID 67 (N): N 121.545 121.545 118.718 2.827 RESID 67 (N): HA 4.460 4.460 4.418 0.042 RESID 67 (N): C 174.825 174.825 177.611 -2.786 RESID 67 (N): CA 53.781 53.781 56.112 -2.331 RESID 67 (N): CB 35.495 35.495 38.573 -3.078 RESID 67 (N): H 8.229 8.229 8.246 -0.017 RESID 68 (N): N 122.399 122.399 118.541 3.858 RESID 68 (N): HA 4.463 4.463 4.437 0.026 RESID 68 (N): C 175.357 175.357 176.174 -0.817 RESID 68 (N): CA 52.009 52.009 55.557 -3.548 RESID 68 (N): CB 32.853 32.853 37.947 -5.094 RESID 68 (N): H 7.153 7.153 8.026 -0.873 RESID 69 (A): N 123.588 123.588 120.373 3.215 RESID 69 (A): HA 3.930 3.930 4.024 -0.094 RESID 69 (A): C 175.919 175.919 178.242 -2.323 RESID 69 (A): CA 53.087 53.087 54.175 -1.088 RESID 69 (A): CB 14.867 14.867 18.421 -3.554 RESID 69 (A): H 7.942 7.942 7.339 0.603 RESID 70 (A): N 117.736 117.736 119.411 -1.675 RESID 70 (A): HA 4.250 4.250 4.196 0.054 RESID 70 (A): C 176.704 176.704 178.442 -1.738 RESID 70 (A): CA 51.706 51.706 54.370 -2.664 RESID 70 (A): CB 15.507 15.507 19.194 -3.687 RESID 70 (A): H 7.574 7.574 7.375 0.199 RESID 71 (A): N 117.858 117.858 120.881 -3.023 RESID 71 (A): HA 4.321 4.321 4.406 -0.085 RESID 71 (A): C 175.190 175.190 179.307 -4.117 RESID 71 (A): CA 50.142 50.142 53.810 -3.668 RESID 71 (A): CB 16.908 16.908 18.473 -1.565 RESID 71 (A): H 7.676 7.676 7.480 0.196 RESID 72 (L): N 117.566 117.566 122.237 -4.671 RESID 72 (L): HA 4.097 4.097 4.282 -0.185 RESID 72 (L): C 170.406 170.406 175.443 -5.037 RESID 72 (L): CA 57.688 57.688 59.666 -1.978 RESID 72 (L): CB 36.632 36.632 39.749 -3.117 RESID 72 (L): H 7.494 7.494 7.746 -0.252 RESID 73 (P): HA 3.793 3.793 4.331 -0.538 RESID 73 (P): C 176.416 176.416 179.267 -2.851 RESID 73 (P): CA 64.431 64.431 65.814 -1.383 RESID 73 (P): CB 27.928 27.928 30.891 -2.963 RESID 74 (G): N 106.170 106.170 107.613 -1.443 RESID 74 (G): C 176.081 176.081 177.077 -0.996 RESID 74 (G): CA 44.577 44.577 47.100 -2.523 RESID 74 (G): H 8.374 8.374 7.863 0.511 RESID 75 (K): N 121.379 121.379 120.639 0.740 RESID 75 (K): HA 4.162 4.162 4.057 0.105 RESID 75 (K): C 175.735 175.735 177.743 -2.008 RESID 75 (K): CA 56.053 56.053 58.725 -2.672 RESID 75 (K): CB 30.087 30.087 31.790 -1.703 RESID 75 (K): H 8.417 8.417 8.438 -0.021 RESID 76 (C): N 115.021 115.021 114.552 0.469 RESID 76 (C): HA 4.895 4.895 4.517 0.378 RESID 76 (C): C 172.300 172.300 175.756 -3.456 RESID 76 (C): CA 49.730 49.730 59.299 -9.569 RESID 76 (C): CB 32.817 32.817 27.151 5.665 RESID 76 (C): H 7.756 7.756 8.107 -0.351 RESID 77 (G): N 109.352 109.352 107.581 1.771 RESID 77 (G): C 171.753 171.753 174.000 -2.247 RESID 77 (G): CA 43.794 43.794 45.094 -1.300 RESID 77 (G): H 7.894 7.894 8.105 -0.211 RESID 78 (V): N 115.528 115.528 116.339 -0.811 RESID 78 (V): HA 4.491 4.491 4.479 0.012 RESID 78 (V): C 171.256 171.256 174.670 -3.414 RESID 78 (V): CA 56.800 56.800 60.712 -3.912 RESID 78 (V): CB 31.741 31.741 32.910 -1.169 RESID 78 (V): H 8.137 8.137 7.457 0.680 RESID 79 (S): N 116.418 116.418 120.765 -4.347 RESID 79 (S): HA 4.583 4.583 4.690 -0.107 RESID 79 (S): C 170.681 170.681 173.821 -3.140 RESID 79 (S): CA 54.258 54.258 57.004 -2.746 RESID 79 (S): CB 61.468 61.468 63.693 -2.225 RESID 79 (S): H 8.124 8.124 8.335 -0.211 RESID 80 (I): N 120.257 120.257 124.325 -4.068 RESID 80 (I): HA 4.639 4.639 4.598 0.041 RESID 80 (I): C 172.830 172.830 174.072 -1.242 RESID 80 (I): CA 55.333 55.333 57.846 -2.513 RESID 80 (I): CB 38.093 38.093 37.539 0.554 RESID 80 (I): H 8.089 8.089 8.351 -0.262 RESID 81 (P): HA 4.547 4.547 4.335 0.212 RESID 81 (P): C 171.325 171.325 175.662 -4.337 RESID 81 (P): CA 60.903 60.903 63.855 -2.952 RESID 81 (P): CB 27.693 27.693 32.358 -4.665 RESID 82 (Y): N 115.259 115.259 113.586 1.673 RESID 82 (Y): HA 4.732 4.732 4.754 -0.022 RESID 82 (Y): C 170.187 170.187 174.724 -4.537 RESID 82 (Y): CA 51.930 51.930 54.889 -2.959 RESID 82 (Y): CB 37.275 37.275 39.277 -2.002 RESID 82 (Y): H 6.642 6.642 7.110 -0.468 RESID 83 (K): N 116.992 116.992 121.261 -4.269 RESID 83 (K): HA 4.464 4.464 4.513 -0.049 RESID 83 (K): C 174.342 174.342 175.959 -1.617 RESID 83 (K): CA 51.653 51.653 55.006 -3.353 RESID 83 (K): CB 31.513 31.513 33.910 -2.397 RESID 83 (K): H 8.301 8.301 8.358 -0.057 RESID 84 (I): N 126.906 126.906 118.040 8.866 RESID 84 (I): HA 3.913 3.913 4.473 -0.560 RESID 84 (I): C 170.945 170.945 175.801 -4.856 RESID 84 (I): CA 59.761 59.761 59.640 0.121 RESID 84 (I): CB 33.534 33.534 36.998 -3.464 RESID 84 (I): H 9.304 9.304 8.438 0.866 RESID 85 (S): N 120.246 120.246 117.062 3.184 RESID 85 (S): HA 4.563 4.563 4.701 -0.138 RESID 85 (S): C 171.695 171.695 176.045 -4.350 RESID 85 (S): CA 53.394 53.394 57.663 -4.269 RESID 85 (S): CB 61.638 61.638 64.579 -2.941 RESID 85 (S): H 7.256 7.256 7.677 -0.421 RESID 86 (T): N 115.458 115.458 115.293 0.165 RESID 86 (T): HA 4.147 4.147 4.078 0.069 RESID 86 (T): C 172.663 172.663 175.296 -2.633 RESID 86 (T): CA 61.527 61.527 64.780 -3.253 RESID 86 (T): CB 65.858 65.858 68.671 -2.812 RESID 86 (T): H 8.819 8.819 8.620 0.199 RESID 87 (S): N 114.029 114.029 114.458 -0.429 RESID 87 (S): HA 4.524 4.524 4.466 0.058 RESID 87 (S): C 172.010 172.010 174.991 -2.981 RESID 87 (S): CA 55.408 55.408 58.818 -3.410 RESID 87 (S): CB 61.144 61.144 63.044 -1.900 RESID 87 (S): H 8.239 8.239 7.899 0.340 RESID 88 (T): N 120.831 120.831 120.665 0.166 RESID 88 (T): HA 3.808 3.808 4.236 -0.428 RESID 88 (T): C 181.273 181.273 174.859 6.414 RESID 88 (T): CA 61.409 61.409 64.216 -2.807 RESID 88 (T): CB 67.556 67.556 69.347 -1.790 RESID 88 (T): H 7.142 7.142 7.326 -0.184 RESID 89 (N): N 124.818 124.818 122.009 2.809 RESID 89 (N): HA 4.819 4.819 4.748 0.071 RESID 89 (N): C 173.325 173.325 176.355 -3.030 RESID 89 (N): CA 48.483 48.483 52.562 -4.079 RESID 89 (N): CB 34.958 34.958 37.832 -2.874 RESID 89 (N): H 8.754 8.754 8.562 0.192 RESID 90 (C): N 123.361 123.361 118.897 4.464 RESID 90 (C): HA 4.174 4.174 4.307 -0.133 RESID 90 (C): C 172.573 172.573 176.108 -3.535 RESID 90 (C): CA 54.158 54.158 60.537 -6.379 RESID 90 (C): CB 36.687 36.687 26.426 10.261 RESID 90 (C): H 8.790 8.790 7.746 1.044 RESID 91 (N): N 115.199 115.199 116.506 -1.307 RESID 91 (N): HA 4.578 4.578 4.486 0.092 RESID 91 (N): C 173.584 173.584 176.498 -2.914 RESID 91 (N): CA 52.264 52.264 55.073 -2.809 RESID 91 (N): CB 35.690 35.690 37.365 -1.675 RESID 91 (N): H 8.320 8.320 8.577 -0.257 RESID 92 (T): N 107.497 107.497 110.732 -3.235 RESID 92 (T): HA 4.388 4.388 4.215 0.173 RESID 92 (T): C 171.702 171.702 175.459 -3.757 RESID 92 (T): CA 58.280 58.280 63.101 -4.821 RESID 92 (T): CB 66.107 66.107 69.763 -3.656 RESID 92 (T): H 7.338 7.338 7.726 -0.388 RESID 93 (V): N 123.151 123.151 123.351 -0.200 RESID 93 (V): HA 3.667 3.667 3.914 -0.247 RESID 93 (V): C 172.207 172.207 175.495 -3.288 RESID 93 (V): CA 59.846 59.846 63.645 -3.800 RESID 93 (V): CB 29.999 29.999 32.126 -2.127 RESID 93 (V): H 6.806 6.806 7.341 -0.535 RESID 94 (R): N 127.129 127.129 124.443 2.686 RESID 94 (R): HA 4.339 4.339 4.262 0.077 RESID 94 (R): C 171.859 171.859 174.283 -2.424 RESID 94 (R): CA 52.395 52.395 55.334 -2.938 RESID 94 (R): CB 26.973 26.973 29.992 -3.019 RESID 94 (R): H 8.201 8.201 8.477 -0.276 N HA C CA CB H RESID 3 (S): 1.083 0.107 -2.600 -3.405 -3.034 0.257 RESID 4 (C): -5.678 0.272 -1.977 -8.474 3.634 0.167 RESID 5 (G): 3.501 ----- -1.330 -2.812 ----- 0.718 RESID 6 (T): 2.629 -0.452 -3.212 -1.663 -3.570 -0.141 RESID 7 (V): -2.127 -0.431 -3.479 -1.250 -2.244 -0.045 RESID 8 (S): -0.972 -0.231 -1.999 -1.801 -3.494 0.587 RESID 9 (A): 0.133 0.068 -0.836 -2.739 -2.950 -0.010 RESID 10 (D): 2.566 -0.019 -4.277 -2.641 -5.139 0.345 RESID 11 (L): -4.577 -0.106 -2.425 -5.095 -1.860 0.310 RESID 12 (A): 0.722 0.203 -2.944 -2.718 -2.880 -0.885 RESID 13 (P): ----- 0.196 -1.869 -2.539 -2.437 ----- RESID 14 (C): -2.959 0.072 -4.424 -8.835 11.772 1.327 RESID 15 (V): -0.096 -0.237 -4.303 -0.439 -2.180 -0.584 RESID 16 (T): -2.175 0.065 -0.996 -2.349 -3.419 0.151 RESID 17 (Y): 3.040 -0.078 -3.446 -2.165 -2.889 0.134 RESID 18 (L): 0.510 -0.059 -5.217 -2.947 -3.505 0.506 RESID 19 (Q): 0.461 -0.005 -2.796 -2.780 -1.563 -0.264 RESID 20 (A): 2.222 -0.118 -4.526 -1.403 -2.992 0.118 RESID 21 (P): ----- -0.040 -3.066 -2.731 -2.753 ----- RESID 22 (N): -0.149 0.160 -2.426 -4.040 -3.050 -0.217 RESID 23 (N): -2.804 -0.052 -3.052 -3.628 -4.146 0.006 RESID 24 (A): 0.849 -0.098 -2.602 -2.410 -1.875 -0.188 RESID 25 (S): 0.395 0.517 9.276 -2.386 -3.383 0.514 RESID 26 (P): ----- -0.116 ----- -4.508 -3.452 ----- RESID 27 (P): ----- 0.297 ----- -2.572 -2.603 ----- RESID 28 (P): ----- 0.221 ----- -2.528 -3.075 ----- RESID 29 (P): ----- 0.181 -1.592 -2.738 -2.696 ----- RESID 30 (C): -3.281 0.150 -4.856 -5.657 8.930 -0.066 RESID 31 (C): -4.254 0.492 -2.832 -11.272 4.299 -1.231 RESID 32 (A): 0.333 0.100 -1.668 -2.772 -2.735 0.242 RESID 33 (G): 2.056 ----- -3.338 -2.527 ----- -0.233 RESID 34 (V): -0.071 -0.189 -3.774 -2.437 -2.575 0.438 RESID 35 (K): -1.359 -0.227 -2.527 -1.542 -2.264 0.508 RESID 36 (K): 0.049 -0.148 -2.311 -1.653 -2.028 0.076 RESID 37 (L): 2.166 0.044 -3.035 -2.095 -2.751 0.247 RESID 38 (L): -1.578 0.111 -0.592 -3.036 -3.213 0.318 RESID 39 (A): 1.504 -0.142 -2.642 -1.972 -3.830 0.293 RESID 40 (A): -3.676 0.064 -3.468 -3.864 -3.215 -0.183 RESID 41 (A): 3.595 0.331 -4.081 -4.477 -4.797 -0.564 RESID 42 (T): -2.107 -0.021 -3.390 -3.351 -2.695 -0.006 RESID 43 (T): -1.079 0.181 -3.447 -3.305 -1.671 0.116 RESID 44 (T): 4.171 -0.498 ----- -1.303 -3.302 0.811 RESID 45 (P): ----- -0.161 -0.799 -1.946 -3.175 ----- RESID 46 (D): -1.881 0.136 -3.152 -2.375 -2.721 -0.808 RESID 47 (R): 3.085 -0.394 -1.669 -1.323 -2.511 0.752 RESID 48 (Q): 1.743 -0.353 -1.825 -1.652 -3.131 0.430 RESID 49 (A): 0.530 0.385 -1.194 -2.392 -2.875 0.612 RESID 50 (A): 1.037 -0.294 -3.080 -1.749 -4.006 0.831 RESID 51 (C): 1.528 0.080 -2.771 -2.730 9.166 -0.294 RESID 52 (N): 2.835 -0.287 -0.910 -1.612 -1.972 0.850 RESID 53 (C): -0.183 0.275 -1.790 -8.711 7.951 1.208 RESID 54 (L): 5.782 0.079 -4.007 -2.220 -2.293 0.887 RESID 55 (K): 2.143 -0.125 -1.556 -2.253 -1.955 0.533 RESID 56 (S): -1.712 -0.100 -1.787 -2.462 -2.967 0.311 RESID 57 (A): 1.403 0.015 -1.760 -2.404 -3.249 0.004 RESID 58 (A): -1.779 -0.252 -3.574 -2.247 -4.556 0.635 RESID 59 (G): -2.565 ----- -3.118 -2.555 ----- -0.560 RESID 60 (S): -0.707 -0.024 -2.529 -1.746 -2.384 -0.109 RESID 61 (I): -0.952 -0.204 -3.344 -1.840 -2.807 -0.221 RESID 62 (P): ----- -0.084 -2.382 -2.618 -2.383 ----- RESID 63 (K): -1.350 0.075 -3.486 -3.057 -2.843 0.007 RESID 64 (L): -1.814 -0.382 -2.397 -2.148 -2.298 -0.473 RESID 65 (N): 0.973 -0.145 -1.377 -2.720 -4.738 0.833 RESID 66 (T): 1.669 -0.029 -0.990 -2.870 -3.392 0.191 RESID 67 (N): 2.827 0.042 -2.786 -2.331 -3.078 -0.017 RESID 68 (N): 3.858 0.026 -0.817 -3.548 -5.094 -0.873 RESID 69 (A): 3.215 -0.094 -2.323 -1.088 -3.554 0.603 RESID 70 (A): -1.675 0.054 -1.738 -2.664 -3.687 0.199 RESID 71 (A): -3.023 -0.085 -4.117 -3.668 -1.565 0.196 RESID 72 (L): -4.671 -0.185 -5.037 -1.978 -3.117 -0.252 RESID 73 (P): ----- -0.538 -2.851 -1.383 -2.963 ----- RESID 74 (G): -1.443 ----- -0.996 -2.523 ----- 0.511 RESID 75 (K): 0.740 0.105 -2.008 -2.672 -1.703 -0.021 RESID 76 (C): 0.469 0.378 -3.456 -9.569 5.665 -0.351 RESID 77 (G): 1.771 ----- -2.247 -1.300 ----- -0.211 RESID 78 (V): -0.811 0.012 -3.414 -3.912 -1.169 0.680 RESID 79 (S): -4.347 -0.107 -3.140 -2.746 -2.225 -0.211 RESID 80 (I): -4.068 0.041 -1.242 -2.513 0.554 -0.262 RESID 81 (P): ----- 0.212 -4.337 -2.952 -4.665 ----- RESID 82 (Y): 1.673 -0.022 -4.537 -2.959 -2.002 -0.468 RESID 83 (K): -4.269 -0.049 -1.617 -3.353 -2.397 -0.057 RESID 84 (I): 8.866 -0.560 -4.856 0.121 -3.464 0.866 RESID 85 (S): 3.184 -0.138 -4.350 -4.269 -2.941 -0.421 RESID 86 (T): 0.165 0.069 -2.633 -3.253 -2.812 0.199 RESID 87 (S): -0.429 0.058 -2.981 -3.410 -1.900 0.340 RESID 88 (T): 0.166 -0.428 6.414 -2.807 -1.790 -0.184 RESID 89 (N): 2.809 0.071 -3.030 -4.079 -2.874 0.192 RESID 90 (C): 4.464 -0.133 -3.535 -6.379 10.261 1.044 RESID 91 (N): -1.307 0.092 -2.914 -2.809 -1.675 -0.257 RESID 92 (T): -3.235 0.173 -3.757 -4.821 -3.656 -0.388 RESID 93 (V): -0.200 -0.247 -3.288 -3.800 -2.127 -0.535 RESID 94 (R): 2.686 0.077 -2.424 -2.938 -3.019 -0.276 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 83 Average Difference: -0.142 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 98 Average Difference: 0.004 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 3.180 ppm Count: 89 Average Difference: 2.529 +/- 1.939 ppm DATA CS_STAT_INFO CA RMS: 3.549 ppm Count: 93 Average Difference: 3.039 +/- 1.842 ppm DATA CS_STAT_INFO CB RMS: 3.764 ppm Count: 88 Average Difference: 1.879 +/- 3.280 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 83 Average Difference: -0.114 +/- 0.495 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 123.476 -0.038 RESID 2 (L): HA 4.344 4.344 4.589 -0.245 RESID 2 (L): C 172.388 172.388 176.108 -3.720 RESID 2 (L): CA 52.560 52.560 55.227 -2.667 RESID 2 (L): CB 40.603 40.603 42.331 -1.728 RESID 2 (L): H 8.368 8.368 8.525 -0.157 RESID 3 (S): N 119.868 119.868 119.246 0.622 RESID 3 (S): HA 4.748 4.748 4.661 0.087 RESID 3 (S): C 173.163 173.163 175.390 -2.227 RESID 3 (S): CA 53.523 53.523 56.777 -3.254 RESID 3 (S): CB 62.412 62.412 65.318 -2.906 RESID 3 (S): H 8.550 8.550 8.397 0.153 RESID 4 (C): N 120.408 120.408 126.460 -6.052 RESID 4 (C): HA 4.586 4.586 4.283 0.303 RESID 4 (C): C 175.067 175.067 177.016 -1.949 RESID 4 (C): CA 52.166 52.166 60.615 -8.449 RESID 4 (C): CB 30.372 30.372 27.006 3.366 RESID 4 (C): H 9.222 9.222 9.147 0.075 RESID 5 (G): N 110.663 110.663 106.835 3.828 RESID 5 (G): C 174.023 174.023 175.503 -1.480 RESID 5 (G): CA 44.577 44.577 47.355 -2.778 RESID 5 (G): H 8.721 8.721 8.457 0.264 RESID 6 (T): N 118.884 118.884 115.929 2.955 RESID 6 (T): HA 4.031 4.031 4.437 -0.406 RESID 6 (T): C 172.782 172.782 176.927 -4.145 RESID 6 (T): CA 62.801 62.801 64.571 -1.770 RESID 6 (T): CB 65.896 65.896 69.429 -3.533 RESID 6 (T): H 7.676 7.676 7.826 -0.150 RESID 7 (V): N 120.789 120.789 123.494 -2.705 RESID 7 (V): HA 3.607 3.607 3.676 -0.069 RESID 7 (V): C 174.356 174.356 177.980 -3.624 RESID 7 (V): CA 63.774 63.774 66.196 -2.422 RESID 7 (V): CB 28.610 28.610 30.637 -2.027 RESID 7 (V): H 7.280 7.280 7.461 -0.181 RESID 8 (S): N 114.047 114.047 116.067 -2.020 RESID 8 (S): HA 3.858 3.858 4.088 -0.230 RESID 8 (S): C 173.948 173.948 175.832 -1.884 RESID 8 (S): CA 59.791 59.791 62.023 -2.232 RESID 8 (S): CB 59.242 59.242 62.581 -3.339 RESID 8 (S): H 8.501 8.501 8.254 0.247 RESID 9 (A): N 123.669 123.669 122.944 0.725 RESID 9 (A): HA 4.165 4.165 4.101 0.064 RESID 9 (A): C 177.740 177.740 178.961 -1.221 RESID 9 (A): CA 52.218 52.218 54.535 -2.317 RESID 9 (A): CB 15.348 15.348 18.277 -2.929 RESID 9 (A): H 7.685 7.685 7.482 0.203 RESID 10 (D): N 118.653 118.653 117.055 1.598 RESID 10 (D): HA 4.414 4.414 4.550 -0.136 RESID 10 (D): C 173.327 173.327 177.499 -4.172 RESID 10 (D): CA 53.357 53.357 56.322 -2.965 RESID 10 (D): CB 35.579 35.579 41.106 -5.527 RESID 10 (D): H 8.161 8.161 8.229 -0.068 RESID 11 (L): N 115.104 115.104 120.112 -5.008 RESID 11 (L): HA 4.183 4.183 4.188 -0.005 RESID 11 (L): C 175.206 175.206 178.032 -2.826 RESID 11 (L): CA 51.360 51.360 56.413 -5.053 RESID 11 (L): CB 40.185 40.185 41.749 -1.564 RESID 11 (L): H 7.731 7.731 7.697 0.034 RESID 12 (A): N 124.133 124.133 122.817 1.316 RESID 12 (A): HA 4.309 4.309 4.132 0.177 RESID 12 (A): C 174.540 174.540 176.930 -2.390 RESID 12 (A): CA 54.075 54.075 56.679 -2.604 RESID 12 (A): CB 13.256 13.256 16.423 -3.167 RESID 12 (A): H 7.481 7.481 7.805 -0.324 RESID 13 (P): HA 4.674 4.674 4.482 0.192 RESID 13 (P): C 174.824 174.824 176.695 -1.871 RESID 13 (P): CA 61.982 61.982 64.528 -2.546 RESID 13 (P): CB 28.804 28.804 31.233 -2.429 RESID 14 (C): N 114.225 114.225 116.977 -2.752 RESID 14 (C): HA 4.722 4.722 4.638 0.084 RESID 14 (C): C 172.376 172.376 176.799 -4.423 RESID 14 (C): CA 51.481 51.481 60.611 -9.130 RESID 14 (C): CB 39.508 39.508 27.452 12.056 RESID 14 (C): H 8.938 8.938 7.633 1.305 RESID 15 (V): N 122.488 122.488 122.198 0.290 RESID 15 (V): HA 3.350 3.350 3.641 -0.291 RESID 15 (V): C 173.644 173.644 177.685 -4.041 RESID 15 (V): CA 66.608 66.608 66.306 0.302 RESID 15 (V): CB 28.692 28.692 31.047 -2.355 RESID 15 (V): H 7.767 7.767 8.231 -0.464 RESID 16 (T): N 112.169 112.169 115.023 -2.854 RESID 16 (T): HA 4.012 4.012 3.941 0.071 RESID 16 (T): C 175.021 175.021 176.206 -1.185 RESID 16 (T): CA 63.879 63.879 66.351 -2.472 RESID 16 (T): CB 65.364 65.364 68.999 -3.635 RESID 16 (T): H 8.258 8.258 7.926 0.332 RESID 17 (Y): N 124.563 124.563 120.549 4.014 RESID 17 (Y): HA 4.265 4.265 4.359 -0.094 RESID 17 (Y): C 174.326 174.326 177.224 -2.898 RESID 17 (Y): CA 58.001 58.001 60.099 -2.098 RESID 17 (Y): CB 35.252 35.252 38.264 -3.011 RESID 17 (Y): H 8.280 8.280 8.160 0.120 RESID 18 (L): N 119.213 119.213 118.774 0.439 RESID 18 (L): HA 3.630 3.630 3.768 -0.138 RESID 18 (L): C 172.858 172.858 178.343 -5.485 RESID 18 (L): CA 54.171 54.171 57.023 -2.852 RESID 18 (L): CB 38.310 38.310 41.623 -3.313 RESID 18 (L): H 8.394 8.394 7.688 0.706 RESID 19 (Q): N 114.782 114.782 115.012 -0.230 RESID 19 (Q): HA 4.582 4.582 4.281 0.301 RESID 19 (Q): C 172.754 172.754 175.930 -3.176 RESID 19 (Q): CA 52.320 52.320 55.688 -3.368 RESID 19 (Q): CB 27.954 27.954 29.386 -1.432 RESID 19 (Q): H 7.319 7.319 7.505 -0.186 RESID 20 (A): N 126.473 126.473 123.624 2.849 RESID 20 (A): HA 4.494 4.494 4.586 -0.092 RESID 20 (A): C 171.072 171.072 175.344 -4.272 RESID 20 (A): CA 48.862 48.862 50.108 -1.246 RESID 20 (A): CB 15.610 15.610 18.622 -3.012 RESID 20 (A): H 7.292 7.292 7.044 0.248 RESID 21 (P): HA 4.440 4.440 4.445 -0.005 RESID 21 (P): C 174.052 174.052 177.178 -3.126 RESID 21 (P): CA 59.522 59.522 61.943 -2.421 RESID 21 (P): CB 29.853 29.853 32.339 -2.486 RESID 22 (N): N 117.448 117.448 117.653 -0.205 RESID 22 (N): HA 4.754 4.754 4.615 0.139 RESID 22 (N): C 173.299 173.299 175.790 -2.491 RESID 22 (N): CA 51.478 51.478 55.219 -3.741 RESID 22 (N): CB 35.291 35.291 37.981 -2.690 RESID 22 (N): H 8.466 8.466 8.753 -0.287 RESID 23 (N): N 113.171 113.171 116.747 -3.576 RESID 23 (N): HA 4.555 4.555 4.632 -0.077 RESID 23 (N): C 172.210 172.210 175.041 -2.831 RESID 23 (N): CA 50.626 50.626 53.723 -3.097 RESID 23 (N): CB 34.278 34.278 38.409 -4.131 RESID 23 (N): H 8.187 8.187 8.152 0.035 RESID 24 (A): N 122.578 122.578 122.041 0.537 RESID 24 (A): HA 4.394 4.394 4.488 -0.094 RESID 24 (A): C 173.708 173.708 176.536 -2.828 RESID 24 (A): CA 49.696 49.696 52.059 -2.363 RESID 24 (A): CB 18.288 18.288 19.887 -1.599 RESID 24 (A): H 7.381 7.381 7.543 -0.162 RESID 25 (S): N 115.237 115.237 115.095 0.142 RESID 25 (S): HA 4.922 4.922 4.633 0.289 RESID 25 (S): C 181.107 181.107 172.371 8.736 RESID 25 (S): CA 53.033 53.033 55.958 -2.925 RESID 25 (S): CB 61.549 61.549 64.372 -2.823 RESID 25 (S): H 8.649 8.649 8.203 0.446 RESID 26 (P): HA 4.014 4.014 4.195 -0.181 RESID 26 (P): CA 57.292 57.292 61.027 -3.735 RESID 26 (P): CB 27.450 27.450 31.056 -3.606 RESID 27 (P): HA 4.881 4.881 4.717 0.164 RESID 27 (P): CA 58.500 58.500 60.861 -2.361 RESID 27 (P): CB 28.489 28.489 30.862 -2.373 RESID 28 (P): HA 4.421 4.421 4.256 0.165 RESID 28 (P): CA 64.505 64.505 66.536 -2.031 RESID 28 (P): CB 26.217 26.217 29.780 -3.563 RESID 29 (P): HA 4.477 4.477 4.400 0.077 RESID 29 (P): C 177.330 177.330 178.587 -1.257 RESID 29 (P): CA 62.883 62.883 65.191 -2.308 RESID 29 (P): CB 28.301 28.301 31.181 -2.880 RESID 30 (C): N 114.694 114.694 117.919 -3.225 RESID 30 (C): HA 4.456 4.456 4.296 0.160 RESID 30 (C): C 172.260 172.260 176.717 -4.457 RESID 30 (C): CA 55.585 55.585 61.327 -5.742 RESID 30 (C): CB 34.602 34.602 25.887 8.715 RESID 30 (C): H 7.637 7.637 7.641 -0.004 RESID 31 (C): N 116.335 116.335 120.274 -3.939 RESID 31 (C): HA 4.607 4.607 4.114 0.493 RESID 31 (C): C 174.401 174.401 177.213 -2.812 RESID 31 (C): CA 51.858 51.858 62.525 -10.667 RESID 31 (C): CB 29.979 29.979 25.603 4.376 RESID 31 (C): H 7.083 7.083 8.021 -0.938 RESID 32 (A): N 121.738 121.738 121.510 0.228 RESID 32 (A): HA 4.070 4.070 4.022 0.048 RESID 32 (A): C 177.730 177.730 179.392 -1.662 RESID 32 (A): CA 52.557 52.557 55.148 -2.591 RESID 32 (A): CB 15.204 15.204 18.024 -2.820 RESID 32 (A): H 8.481 8.481 7.826 0.655 RESID 33 (G): N 108.715 108.715 106.613 2.102 RESID 33 (G): C 172.825 172.825 176.262 -3.437 RESID 33 (G): CA 44.748 44.748 47.185 -2.438 RESID 33 (G): H 7.683 7.683 7.728 -0.045 RESID 34 (V): N 121.079 121.079 121.030 0.049 RESID 34 (V): HA 3.489 3.489 3.729 -0.240 RESID 34 (V): C 174.764 174.764 178.490 -3.726 RESID 34 (V): CA 63.930 63.930 66.240 -2.310 RESID 34 (V): CB 29.037 29.037 31.692 -2.655 RESID 34 (V): H 8.085 8.085 7.560 0.525 RESID 35 (K): N 117.845 117.845 119.967 -2.122 RESID 35 (K): HA 3.814 3.814 4.075 -0.261 RESID 35 (K): C 176.677 176.677 179.009 -2.332 RESID 35 (K): CA 57.849 57.849 59.204 -1.355 RESID 35 (K): CB 29.635 29.635 32.008 -2.373 RESID 35 (K): H 8.089 8.089 7.620 0.469 RESID 36 (K): N 120.507 120.507 120.044 0.463 RESID 36 (K): HA 3.946 3.946 4.111 -0.165 RESID 36 (K): C 176.481 176.481 178.639 -2.158 RESID 36 (K): CA 56.889 56.889 58.356 -1.467 RESID 36 (K): CB 29.999 29.999 31.814 -1.815 RESID 36 (K): H 7.940 7.940 7.719 0.221 RESID 37 (L): N 121.929 121.929 120.614 1.315 RESID 37 (L): HA 4.012 4.012 3.983 0.029 RESID 37 (L): C 175.490 175.490 178.374 -2.884 RESID 37 (L): CA 55.567 55.567 57.870 -2.303 RESID 37 (L): CB 38.621 38.621 41.473 -2.852 RESID 37 (L): H 7.882 7.882 7.455 0.427 RESID 38 (L): N 117.061 117.061 119.508 -2.447 RESID 38 (L): HA 4.050 4.050 3.990 0.060 RESID 38 (L): C 177.275 177.275 179.101 -1.826 RESID 38 (L): CA 54.535 54.535 58.106 -3.571 RESID 38 (L): CB 38.448 38.448 41.238 -2.790 RESID 38 (L): H 7.812 7.812 7.606 0.206 RESID 39 (A): N 119.986 119.986 117.823 2.163 RESID 39 (A): HA 4.105 4.105 4.293 -0.188 RESID 39 (A): C 175.721 175.721 177.474 -1.753 RESID 39 (A): CA 50.910 50.910 52.281 -1.371 RESID 39 (A): CB 15.545 15.545 18.535 -2.990 RESID 39 (A): H 7.914 7.914 7.647 0.267 RESID 40 (A): N 118.015 118.015 121.497 -3.482 RESID 40 (A): HA 4.266 4.266 4.386 -0.120 RESID 40 (A): C 174.416 174.416 177.926 -3.510 RESID 40 (A): CA 49.886 49.886 52.756 -2.870 RESID 40 (A): CB 16.330 16.330 19.691 -3.361 RESID 40 (A): H 7.302 7.302 7.504 -0.202 RESID 41 (A): N 122.389 122.389 120.809 1.580 RESID 41 (A): HA 4.605 4.605 4.295 0.310 RESID 41 (A): C 172.709 172.709 177.261 -4.552 RESID 41 (A): CA 47.917 47.917 52.145 -4.228 RESID 41 (A): CB 15.072 15.072 19.770 -4.697 RESID 41 (A): H 7.304 7.304 7.496 -0.192 RESID 42 (T): N 113.142 113.142 113.450 -0.308 RESID 42 (T): HA 4.422 4.422 4.312 0.110 RESID 42 (T): C 172.086 172.086 174.912 -2.826 RESID 42 (T): CA 59.772 59.772 63.095 -3.323 RESID 42 (T): CB 66.992 66.992 68.888 -1.896 RESID 42 (T): H 8.663 8.663 8.153 0.510 RESID 43 (T): N 111.501 111.501 110.136 1.365 RESID 43 (T): HA 4.704 4.704 4.492 0.212 RESID 43 (T): C 172.283 172.283 175.043 -2.760 RESID 43 (T): CA 56.869 56.869 59.258 -2.389 RESID 43 (T): CB 69.211 69.211 71.612 -2.401 RESID 43 (T): H 7.705 7.705 7.504 0.201 RESID 44 (T): N 119.157 119.157 116.463 2.694 RESID 44 (T): HA 3.861 3.861 4.303 -0.442 RESID 44 (T): CA 66.420 66.420 67.243 -0.823 RESID 44 (T): CB 63.702 63.702 67.199 -3.497 RESID 44 (T): H 9.305 9.305 8.481 0.824 RESID 45 (P): HA 4.345 4.345 4.529 -0.184 RESID 45 (P): C 177.238 177.238 178.390 -1.152 RESID 45 (P): CA 63.192 63.192 65.255 -2.063 RESID 45 (P): CB 28.232 28.232 31.223 -2.991 RESID 46 (D): N 117.412 117.412 120.152 -2.740 RESID 46 (D): HA 4.571 4.571 4.434 0.137 RESID 46 (D): C 175.358 175.358 177.577 -2.219 RESID 46 (D): CA 54.436 54.436 56.743 -2.307 RESID 46 (D): CB 37.884 37.884 40.288 -2.404 RESID 46 (D): H 7.238 7.238 8.391 -1.153 RESID 47 (R): N 122.342 122.342 119.086 3.256 RESID 47 (R): HA 3.754 3.754 4.002 -0.248 RESID 47 (R): C 176.688 176.688 178.220 -1.532 RESID 47 (R): CA 57.351 57.351 58.717 -1.366 RESID 47 (R): CB 26.606 26.606 29.085 -2.479 RESID 47 (R): H 8.383 8.383 7.454 0.929 RESID 48 (Q): N 120.813 120.813 119.007 1.806 RESID 48 (Q): HA 3.650 3.650 4.000 -0.350 RESID 48 (Q): C 175.354 175.354 177.878 -2.524 RESID 48 (Q): CA 56.742 56.742 58.571 -1.829 RESID 48 (Q): CB 25.406 25.406 28.577 -3.171 RESID 48 (Q): H 8.176 8.176 7.793 0.383 RESID 49 (A): N 122.476 122.476 121.092 1.384 RESID 49 (A): HA 4.224 4.224 4.001 0.223 RESID 49 (A): C 177.581 177.581 179.000 -1.419 RESID 49 (A): CA 52.410 52.410 54.630 -2.220 RESID 49 (A): CB 15.305 15.305 18.033 -2.728 RESID 49 (A): H 8.079 8.079 7.665 0.414 RESID 50 (A): N 121.104 121.104 120.410 0.694 RESID 50 (A): HA 3.686 3.686 4.014 -0.328 RESID 50 (A): C 175.478 175.478 178.773 -3.295 RESID 50 (A): CA 53.344 53.344 54.926 -1.582 RESID 50 (A): CB 14.032 14.032 18.018 -3.986 RESID 50 (A): H 8.494 8.494 7.546 0.948 RESID 51 (C): N 117.063 117.063 116.287 0.776 RESID 51 (C): HA 4.091 4.091 4.139 -0.048 RESID 51 (C): C 173.692 173.692 176.496 -2.804 RESID 51 (C): CA 57.660 57.660 60.361 -2.701 RESID 51 (C): CB 34.278 34.278 25.396 8.882 RESID 51 (C): H 7.466 7.466 7.906 -0.440 RESID 52 (N): N 120.867 120.867 118.484 2.383 RESID 52 (N): HA 4.403 4.403 4.580 -0.177 RESID 52 (N): C 176.290 176.290 177.050 -0.760 RESID 52 (N): CA 54.177 54.177 55.883 -1.706 RESID 52 (N): CB 36.302 36.302 38.045 -1.743 RESID 52 (N): H 8.164 8.164 7.381 0.783 RESID 53 (C): N 119.542 119.542 118.352 1.190 RESID 53 (C): HA 4.543 4.543 4.195 0.348 RESID 53 (C): C 175.294 175.294 177.078 -1.784 RESID 53 (C): CA 53.637 53.637 62.324 -8.687 RESID 53 (C): CB 34.302 34.302 25.558 8.744 RESID 53 (C): H 8.974 8.974 7.863 1.111 RESID 54 (L): N 124.510 124.510 121.768 2.742 RESID 54 (L): HA 3.964 3.964 3.997 -0.033 RESID 54 (L): C 175.082 175.082 178.273 -3.191 RESID 54 (L): CA 55.725 55.725 58.681 -2.956 RESID 54 (L): CB 39.035 39.035 41.392 -2.357 RESID 54 (L): H 8.794 8.794 7.724 1.070 RESID 55 (K): N 120.615 120.615 118.294 2.321 RESID 55 (K): HA 3.929 3.929 3.909 0.020 RESID 55 (K): C 176.860 176.860 178.752 -1.892 RESID 55 (K): CA 57.089 57.089 59.473 -2.384 RESID 55 (K): CB 30.420 30.420 31.944 -1.524 RESID 55 (K): H 8.119 8.119 7.918 0.201 RESID 56 (S): N 113.653 113.653 113.735 -0.082 RESID 56 (S): HA 4.202 4.202 4.324 -0.122 RESID 56 (S): C 175.009 175.009 176.810 -1.801 RESID 56 (S): CA 58.397 58.397 60.741 -2.344 RESID 56 (S): CB 60.063 60.063 63.227 -3.164 RESID 56 (S): H 7.746 7.746 7.409 0.337 RESID 57 (A): N 125.184 125.184 124.657 0.527 RESID 57 (A): HA 4.073 4.073 4.147 -0.074 RESID 57 (A): C 177.735 177.735 179.468 -1.733 RESID 57 (A): CA 52.222 52.222 54.307 -2.085 RESID 57 (A): CB 14.710 14.710 18.327 -3.617 RESID 57 (A): H 8.370 8.370 7.728 0.642 RESID 58 (A): N 119.288 119.288 120.843 -1.555 RESID 58 (A): HA 3.873 3.873 4.088 -0.215 RESID 58 (A): C 176.201 176.201 179.282 -3.081 RESID 58 (A): CA 52.154 52.154 54.323 -2.169 RESID 58 (A): CB 13.944 13.944 18.524 -4.580 RESID 58 (A): H 8.355 8.355 8.067 0.288 RESID 59 (G): N 101.896 101.896 105.193 -3.297 RESID 59 (G): C 171.619 171.619 174.701 -3.082 RESID 59 (G): CA 43.245 43.245 45.834 -2.589 RESID 59 (G): H 7.613 7.613 7.938 -0.325 RESID 60 (S): N 114.297 114.297 114.859 -0.562 RESID 60 (S): HA 4.548 4.548 4.564 -0.016 RESID 60 (S): C 171.232 171.232 174.117 -2.885 RESID 60 (S): CA 55.817 55.817 57.479 -1.662 RESID 60 (S): CB 61.793 61.793 64.351 -2.558 RESID 60 (S): H 7.570 7.570 7.737 -0.167 RESID 61 (I): N 125.096 125.096 124.933 0.163 RESID 61 (I): HA 4.272 4.272 4.546 -0.274 RESID 61 (I): C 170.966 170.966 174.099 -3.133 RESID 61 (I): CA 56.364 56.364 58.486 -2.122 RESID 61 (I): CB 36.307 36.307 38.820 -2.513 RESID 61 (I): H 7.222 7.222 7.429 -0.207 RESID 62 (P): HA 4.317 4.317 4.365 -0.048 RESID 62 (P): C 173.935 173.935 176.234 -2.299 RESID 62 (P): CA 60.634 60.634 63.120 -2.486 RESID 62 (P): CB 29.399 29.399 31.706 -2.307 RESID 63 (K): N 115.837 115.837 117.072 -1.235 RESID 63 (K): HA 3.916 3.916 3.795 0.121 RESID 63 (K): C 172.800 172.800 176.147 -3.347 RESID 63 (K): CA 53.303 53.303 56.769 -3.466 RESID 63 (K): CB 26.973 26.973 30.331 -3.358 RESID 63 (K): H 8.584 8.584 8.446 0.138 RESID 64 (L): N 118.672 118.672 120.193 -1.521 RESID 64 (L): HA 3.625 3.625 4.056 -0.431 RESID 64 (L): C 173.690 173.690 176.245 -2.555 RESID 64 (L): CA 53.929 53.929 55.747 -1.818 RESID 64 (L): CB 39.878 39.878 42.262 -2.384 RESID 64 (L): H 7.116 7.116 7.512 -0.396 RESID 65 (N): N 125.562 125.562 125.802 -0.240 RESID 65 (N): HA 4.879 4.879 4.929 -0.050 RESID 65 (N): C 174.338 174.338 176.243 -1.905 RESID 65 (N): CA 48.862 48.862 51.452 -2.590 RESID 65 (N): CB 34.238 34.238 37.965 -3.727 RESID 65 (N): H 9.348 9.348 8.293 1.055 RESID 66 (T): N 118.448 118.448 116.855 1.593 RESID 66 (T): HA 3.840 3.840 3.875 -0.035 RESID 66 (T): C 174.820 174.820 175.930 -1.110 RESID 66 (T): CA 62.576 62.576 66.076 -3.500 RESID 66 (T): CB 65.348 65.348 68.837 -3.489 RESID 66 (T): H 8.735 8.735 7.957 0.778 RESID 67 (N): N 121.545 121.545 119.482 2.063 RESID 67 (N): HA 4.460 4.460 4.459 0.001 RESID 67 (N): C 174.825 174.825 178.186 -3.361 RESID 67 (N): CA 53.781 53.781 55.997 -2.216 RESID 67 (N): CB 35.495 35.495 38.512 -3.017 RESID 67 (N): H 8.229 8.229 8.237 -0.008 RESID 68 (N): N 122.399 122.399 118.605 3.794 RESID 68 (N): HA 4.463 4.463 4.442 0.021 RESID 68 (N): C 175.357 175.357 176.322 -0.965 RESID 68 (N): CA 52.009 52.009 55.515 -3.506 RESID 68 (N): CB 32.853 32.853 37.888 -5.035 RESID 68 (N): H 7.153 7.153 7.960 -0.807 RESID 69 (A): N 123.588 123.588 120.242 3.346 RESID 69 (A): HA 3.930 3.930 4.029 -0.099 RESID 69 (A): C 175.919 175.919 178.198 -2.279 RESID 69 (A): CA 53.087 53.087 54.096 -1.009 RESID 69 (A): CB 14.867 14.867 18.466 -3.599 RESID 69 (A): H 7.942 7.942 7.388 0.554 RESID 70 (A): N 117.736 117.736 119.774 -2.038 RESID 70 (A): HA 4.250 4.250 4.229 0.021 RESID 70 (A): C 176.704 176.704 178.920 -2.216 RESID 70 (A): CA 51.706 51.706 54.462 -2.756 RESID 70 (A): CB 15.507 15.507 19.140 -3.633 RESID 70 (A): H 7.574 7.574 7.439 0.135 RESID 71 (A): N 117.858 117.858 120.512 -2.654 RESID 71 (A): HA 4.321 4.321 4.419 -0.098 RESID 71 (A): C 175.190 175.190 179.303 -4.113 RESID 71 (A): CA 50.142 50.142 53.706 -3.564 RESID 71 (A): CB 16.908 16.908 18.356 -1.448 RESID 71 (A): H 7.676 7.676 7.423 0.253 RESID 72 (L): N 117.566 117.566 122.453 -4.887 RESID 72 (L): HA 4.097 4.097 4.269 -0.172 RESID 72 (L): C 170.406 170.406 175.351 -4.945 RESID 72 (L): CA 57.688 57.688 59.654 -1.966 RESID 72 (L): CB 36.632 36.632 39.719 -3.087 RESID 72 (L): H 7.494 7.494 7.955 -0.461 RESID 73 (P): HA 3.793 3.793 4.305 -0.512 RESID 73 (P): C 176.416 176.416 179.297 -2.881 RESID 73 (P): CA 64.431 64.431 65.889 -1.458 RESID 73 (P): CB 27.928 27.928 30.768 -2.840 RESID 74 (G): N 106.170 106.170 107.452 -1.282 RESID 74 (G): C 176.081 176.081 176.278 -0.197 RESID 74 (G): CA 44.577 44.577 47.148 -2.571 RESID 74 (G): H 8.374 8.374 7.883 0.491 RESID 75 (K): N 121.379 121.379 119.411 1.968 RESID 75 (K): HA 4.162 4.162 4.157 0.005 RESID 75 (K): C 175.735 175.735 178.247 -2.512 RESID 75 (K): CA 56.053 56.053 58.164 -2.111 RESID 75 (K): CB 30.087 30.087 32.455 -2.368 RESID 75 (K): H 8.417 8.417 8.186 0.231 RESID 76 (C): N 115.021 115.021 116.230 -1.209 RESID 76 (C): HA 4.895 4.895 4.440 0.455 RESID 76 (C): C 172.300 172.300 175.145 -2.845 RESID 76 (C): CA 49.730 49.730 58.981 -9.251 RESID 76 (C): CB 32.817 32.817 26.660 6.157 RESID 76 (C): H 7.756 7.756 7.609 0.147 RESID 77 (G): N 109.352 109.352 108.052 1.300 RESID 77 (G): C 171.753 171.753 174.205 -2.452 RESID 77 (G): CA 43.794 43.794 45.463 -1.669 RESID 77 (G): H 7.894 7.894 7.711 0.183 RESID 78 (V): N 115.528 115.528 117.276 -1.748 RESID 78 (V): HA 4.491 4.491 4.469 0.022 RESID 78 (V): C 171.256 171.256 174.931 -3.675 RESID 78 (V): CA 56.800 56.800 60.130 -3.330 RESID 78 (V): CB 31.741 31.741 32.720 -0.979 RESID 78 (V): H 8.137 8.137 7.433 0.704 RESID 79 (S): N 116.418 116.418 120.618 -4.200 RESID 79 (S): HA 4.583 4.583 4.638 -0.055 RESID 79 (S): C 170.681 170.681 174.190 -3.509 RESID 79 (S): CA 54.258 54.258 57.325 -3.067 RESID 79 (S): CB 61.468 61.468 63.852 -2.385 RESID 79 (S): H 8.124 8.124 8.245 -0.121 RESID 80 (I): N 120.257 120.257 121.061 -0.804 RESID 80 (I): HA 4.639 4.639 4.505 0.134 RESID 80 (I): C 172.830 172.830 174.094 -1.264 RESID 80 (I): CA 55.333 55.333 58.104 -2.771 RESID 80 (I): CB 38.093 38.093 38.889 -0.796 RESID 80 (I): H 8.089 8.089 8.131 -0.042 RESID 81 (P): HA 4.547 4.547 4.350 0.197 RESID 81 (P): C 171.325 171.325 176.016 -4.691 RESID 81 (P): CA 60.903 60.903 64.103 -3.200 RESID 81 (P): CB 27.693 27.693 32.412 -4.719 RESID 82 (Y): N 115.259 115.259 115.849 -0.590 RESID 82 (Y): HA 4.732 4.732 4.750 -0.018 RESID 82 (Y): C 170.187 170.187 173.509 -3.322 RESID 82 (Y): CA 51.930 51.930 56.011 -4.081 RESID 82 (Y): CB 37.275 37.275 39.604 -2.329 RESID 82 (Y): H 6.642 6.642 7.268 -0.626 RESID 83 (K): N 116.992 116.992 118.175 -1.183 RESID 83 (K): HA 4.464 4.464 4.528 -0.064 RESID 83 (K): C 174.342 174.342 176.576 -2.234 RESID 83 (K): CA 51.653 51.653 54.537 -2.884 RESID 83 (K): CB 31.513 31.513 35.585 -4.072 RESID 83 (K): H 8.301 8.301 8.443 -0.142 RESID 84 (I): N 126.906 126.906 121.941 4.965 RESID 84 (I): HA 3.913 3.913 4.381 -0.468 RESID 84 (I): C 170.945 170.945 174.913 -3.968 RESID 84 (I): CA 59.761 59.761 60.198 -0.437 RESID 84 (I): CB 33.534 33.534 34.975 -1.441 RESID 84 (I): H 9.304 9.304 8.533 0.771 RESID 85 (S): N 120.246 120.246 118.344 1.902 RESID 85 (S): HA 4.563 4.563 4.786 -0.223 RESID 85 (S): C 171.695 171.695 175.367 -3.672 RESID 85 (S): CA 53.394 53.394 57.291 -3.897 RESID 85 (S): CB 61.638 61.638 65.966 -4.329 RESID 85 (S): H 7.256 7.256 7.750 -0.494 RESID 86 (T): N 115.458 115.458 113.785 1.673 RESID 86 (T): HA 4.147 4.147 4.168 -0.021 RESID 86 (T): C 172.663 172.663 175.044 -2.381 RESID 86 (T): CA 61.527 61.527 63.840 -2.313 RESID 86 (T): CB 65.858 65.858 68.768 -2.910 RESID 86 (T): H 8.819 8.819 8.600 0.219 RESID 87 (S): N 114.029 114.029 115.131 -1.102 RESID 87 (S): HA 4.524 4.524 4.476 0.048 RESID 87 (S): C 172.010 172.010 174.762 -2.752 RESID 87 (S): CA 55.408 55.408 58.847 -3.439 RESID 87 (S): CB 61.144 61.144 63.580 -2.436 RESID 87 (S): H 8.239 8.239 7.890 0.349 RESID 88 (T): N 120.831 120.831 119.700 1.131 RESID 88 (T): HA 3.808 3.808 4.312 -0.504 RESID 88 (T): C 181.273 181.273 174.224 7.049 RESID 88 (T): CA 61.409 61.409 63.591 -2.182 RESID 88 (T): CB 67.556 67.556 69.502 -1.946 RESID 88 (T): H 7.142 7.142 7.447 -0.305 RESID 89 (N): N 124.818 124.818 125.390 -0.572 RESID 89 (N): HA 4.819 4.819 4.746 0.073 RESID 89 (N): C 173.325 173.325 175.837 -2.512 RESID 89 (N): CA 48.483 48.483 52.896 -4.413 RESID 89 (N): CB 34.958 34.958 38.561 -3.603 RESID 89 (N): H 8.754 8.754 8.732 0.022 RESID 90 (C): N 123.361 123.361 123.272 0.089 RESID 90 (C): HA 4.174 4.174 4.180 -0.006 RESID 90 (C): C 172.573 172.573 175.978 -3.405 RESID 90 (C): CA 54.158 54.158 60.905 -6.747 RESID 90 (C): CB 36.687 36.687 26.572 10.115 RESID 90 (C): H 8.790 8.790 8.177 0.613 RESID 91 (N): N 115.199 115.199 114.576 0.623 RESID 91 (N): HA 4.578 4.578 4.703 -0.125 RESID 91 (N): C 173.584 173.584 176.393 -2.809 RESID 91 (N): CA 52.264 52.264 55.361 -3.097 RESID 91 (N): CB 35.690 35.690 38.441 -2.751 RESID 91 (N): H 8.320 8.320 8.493 -0.173 RESID 92 (T): N 107.497 107.497 110.750 -3.253 RESID 92 (T): HA 4.388 4.388 4.344 0.044 RESID 92 (T): C 171.702 171.702 174.846 -3.144 RESID 92 (T): CA 58.280 58.280 61.348 -3.068 RESID 92 (T): CB 66.107 66.107 68.725 -2.618 RESID 92 (T): H 7.338 7.338 7.694 -0.356 RESID 93 (V): N 123.151 123.151 121.973 1.178 RESID 93 (V): HA 3.667 3.667 4.049 -0.382 RESID 93 (V): C 172.207 172.207 175.783 -3.576 RESID 93 (V): CA 59.846 59.846 61.646 -1.800 RESID 93 (V): CB 29.999 29.999 32.879 -2.880 RESID 93 (V): H 6.806 6.806 7.370 -0.564 RESID 94 (R): N 127.129 127.129 124.577 2.552 RESID 94 (R): HA 4.339 4.339 3.954 0.385 RESID 94 (R): C 171.859 171.859 176.958 -5.099 RESID 94 (R): CA 52.395 52.395 55.928 -3.533 RESID 94 (R): CB 26.973 26.973 30.843 -3.870 RESID 94 (R): H 8.201 8.201 8.418 -0.217 N HA C CA CB H RESID 3 (S): 0.622 0.087 -2.227 -3.254 -2.906 0.153 RESID 4 (C): -6.052 0.303 -1.949 -8.449 3.366 0.075 RESID 5 (G): 3.828 ----- -1.480 -2.778 ----- 0.264 RESID 6 (T): 2.955 -0.406 -4.145 -1.770 -3.533 -0.150 RESID 7 (V): -2.705 -0.069 -3.624 -2.422 -2.027 -0.181 RESID 8 (S): -2.020 -0.230 -1.884 -2.232 -3.339 0.247 RESID 9 (A): 0.725 0.064 -1.221 -2.317 -2.929 0.203 RESID 10 (D): 1.598 -0.136 -4.172 -2.965 -5.527 -0.068 RESID 11 (L): -5.008 -0.005 -2.826 -5.053 -1.564 0.034 RESID 12 (A): 1.316 0.177 -2.390 -2.604 -3.167 -0.324 RESID 13 (P): ----- 0.192 -1.871 -2.546 -2.429 ----- RESID 14 (C): -2.752 0.084 -4.423 -9.130 12.056 1.305 RESID 15 (V): 0.290 -0.291 -4.041 0.302 -2.355 -0.464 RESID 16 (T): -2.854 0.071 -1.185 -2.472 -3.635 0.332 RESID 17 (Y): 4.014 -0.094 -2.898 -2.098 -3.011 0.120 RESID 18 (L): 0.439 -0.138 -5.485 -2.852 -3.313 0.706 RESID 19 (Q): -0.230 0.301 -3.176 -3.368 -1.432 -0.186 RESID 20 (A): 2.849 -0.092 -4.272 -1.246 -3.012 0.248 RESID 21 (P): ----- -0.005 -3.126 -2.421 -2.486 ----- RESID 22 (N): -0.205 0.139 -2.491 -3.741 -2.690 -0.287 RESID 23 (N): -3.576 -0.077 -2.831 -3.097 -4.131 0.035 RESID 24 (A): 0.537 -0.094 -2.828 -2.363 -1.599 -0.162 RESID 25 (S): 0.142 0.289 8.736 -2.925 -2.823 0.446 RESID 26 (P): ----- -0.181 ----- -3.735 -3.606 ----- RESID 27 (P): ----- 0.164 ----- -2.361 -2.373 ----- RESID 28 (P): ----- 0.165 ----- -2.031 -3.563 ----- RESID 29 (P): ----- 0.077 -1.257 -2.308 -2.880 ----- RESID 30 (C): -3.225 0.160 -4.457 -5.742 8.715 -0.004 RESID 31 (C): -3.939 0.493 -2.812 -10.667 4.376 -0.938 RESID 32 (A): 0.228 0.048 -1.662 -2.591 -2.820 0.655 RESID 33 (G): 2.102 ----- -3.437 -2.438 ----- -0.045 RESID 34 (V): 0.049 -0.240 -3.726 -2.310 -2.655 0.525 RESID 35 (K): -2.122 -0.261 -2.332 -1.355 -2.373 0.469 RESID 36 (K): 0.463 -0.165 -2.158 -1.467 -1.815 0.221 RESID 37 (L): 1.315 0.029 -2.884 -2.303 -2.852 0.427 RESID 38 (L): -2.447 0.060 -1.826 -3.571 -2.790 0.206 RESID 39 (A): 2.163 -0.188 -1.753 -1.371 -2.990 0.267 RESID 40 (A): -3.482 -0.120 -3.510 -2.870 -3.361 -0.202 RESID 41 (A): 1.580 0.310 -4.552 -4.228 -4.697 -0.192 RESID 42 (T): -0.308 0.110 -2.826 -3.323 -1.896 0.510 RESID 43 (T): 1.365 0.212 -2.760 -2.389 -2.401 0.201 RESID 44 (T): 2.694 -0.442 ----- -0.823 -3.497 0.824 RESID 45 (P): ----- -0.184 -1.152 -2.063 -2.991 ----- RESID 46 (D): -2.740 0.137 -2.219 -2.307 -2.404 -1.153 RESID 47 (R): 3.256 -0.248 -1.532 -1.366 -2.479 0.929 RESID 48 (Q): 1.806 -0.350 -2.524 -1.829 -3.171 0.383 RESID 49 (A): 1.384 0.223 -1.419 -2.220 -2.728 0.414 RESID 50 (A): 0.694 -0.328 -3.295 -1.582 -3.986 0.948 RESID 51 (C): 0.776 -0.048 -2.804 -2.701 8.882 -0.440 RESID 52 (N): 2.383 -0.177 -0.760 -1.706 -1.743 0.783 RESID 53 (C): 1.190 0.348 -1.784 -8.687 8.744 1.111 RESID 54 (L): 2.742 -0.033 -3.191 -2.956 -2.357 1.070 RESID 55 (K): 2.321 0.020 -1.892 -2.384 -1.524 0.201 RESID 56 (S): -0.082 -0.122 -1.801 -2.344 -3.164 0.337 RESID 57 (A): 0.527 -0.074 -1.733 -2.085 -3.617 0.642 RESID 58 (A): -1.555 -0.215 -3.081 -2.169 -4.580 0.288 RESID 59 (G): -3.297 ----- -3.082 -2.589 ----- -0.325 RESID 60 (S): -0.562 -0.016 -2.885 -1.662 -2.558 -0.167 RESID 61 (I): 0.163 -0.274 -3.133 -2.122 -2.513 -0.207 RESID 62 (P): ----- -0.048 -2.299 -2.486 -2.307 ----- RESID 63 (K): -1.235 0.121 -3.347 -3.466 -3.358 0.138 RESID 64 (L): -1.521 -0.431 -2.555 -1.818 -2.384 -0.396 RESID 65 (N): -0.240 -0.050 -1.905 -2.590 -3.727 1.055 RESID 66 (T): 1.593 -0.035 -1.110 -3.500 -3.489 0.778 RESID 67 (N): 2.063 0.001 -3.361 -2.216 -3.017 -0.008 RESID 68 (N): 3.794 0.021 -0.965 -3.506 -5.035 -0.807 RESID 69 (A): 3.346 -0.099 -2.279 -1.009 -3.599 0.554 RESID 70 (A): -2.038 0.021 -2.216 -2.756 -3.633 0.135 RESID 71 (A): -2.654 -0.098 -4.113 -3.564 -1.448 0.253 RESID 72 (L): -4.887 -0.172 -4.945 -1.966 -3.087 -0.461 RESID 73 (P): ----- -0.512 -2.881 -1.458 -2.840 ----- RESID 74 (G): -1.282 ----- -0.197 -2.571 ----- 0.491 RESID 75 (K): 1.968 0.005 -2.512 -2.111 -2.368 0.231 RESID 76 (C): -1.209 0.455 -2.845 -9.251 6.157 0.147 RESID 77 (G): 1.300 ----- -2.452 -1.669 ----- 0.183 RESID 78 (V): -1.748 0.022 -3.675 -3.330 -0.979 0.704 RESID 79 (S): -4.200 -0.055 -3.509 -3.067 -2.385 -0.121 RESID 80 (I): -0.804 0.134 -1.264 -2.771 -0.796 -0.042 RESID 81 (P): ----- 0.197 -4.691 -3.200 -4.719 ----- RESID 82 (Y): -0.590 -0.018 -3.322 -4.081 -2.329 -0.626 RESID 83 (K): -1.183 -0.064 -2.234 -2.884 -4.072 -0.142 RESID 84 (I): 4.965 -0.468 -3.968 -0.437 -1.441 0.771 RESID 85 (S): 1.902 -0.223 -3.672 -3.897 -4.329 -0.494 RESID 86 (T): 1.673 -0.021 -2.381 -2.313 -2.910 0.219 RESID 87 (S): -1.102 0.048 -2.752 -3.439 -2.436 0.349 RESID 88 (T): 1.131 -0.504 7.049 -2.182 -1.946 -0.305 RESID 89 (N): -0.572 0.073 -2.512 -4.413 -3.603 0.022 RESID 90 (C): 0.089 -0.006 -3.405 -6.747 10.115 0.613 RESID 91 (N): 0.623 -0.125 -2.809 -3.097 -2.751 -0.173 RESID 92 (T): -3.253 0.044 -3.144 -3.068 -2.618 -0.356 RESID 93 (V): 1.178 -0.382 -3.576 -1.800 -2.880 -0.564 RESID 94 (R): 2.552 0.385 -5.099 -3.533 -3.870 -0.217 DATA CS_STAT_INFO N RMS: 2.304 ppm Count: 83 Average Difference: 0.012 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 98 Average Difference: 0.005 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 3.158 ppm Count: 89 Average Difference: 2.525 +/- 1.907 ppm DATA CS_STAT_INFO CA RMS: 3.469 ppm Count: 93 Average Difference: 2.960 +/- 1.818 ppm DATA CS_STAT_INFO CB RMS: 3.808 ppm Count: 88 Average Difference: 1.909 +/- 3.314 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 83 Average Difference: -0.143 +/- 0.477 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 120.562 2.876 RESID 2 (L): HA 4.344 4.344 4.661 -0.317 RESID 2 (L): C 172.388 172.388 175.825 -3.437 RESID 2 (L): CA 52.560 52.560 55.318 -2.758 RESID 2 (L): CB 40.603 40.603 45.624 -5.021 RESID 2 (L): H 8.368 8.368 8.344 0.024 RESID 3 (S): N 119.868 119.868 117.078 2.790 RESID 3 (S): HA 4.748 4.748 4.776 -0.028 RESID 3 (S): C 173.163 173.163 175.168 -2.005 RESID 3 (S): CA 53.523 53.523 57.027 -3.504 RESID 3 (S): CB 62.412 62.412 64.706 -2.294 RESID 3 (S): H 8.550 8.550 8.262 0.288 RESID 4 (C): N 120.408 120.408 123.957 -3.549 RESID 4 (C): HA 4.586 4.586 4.196 0.390 RESID 4 (C): C 175.067 175.067 176.829 -1.762 RESID 4 (C): CA 52.166 52.166 61.557 -9.391 RESID 4 (C): CB 30.372 30.372 26.923 3.449 RESID 4 (C): H 9.222 9.222 9.132 0.090 RESID 5 (G): N 110.663 110.663 107.313 3.350 RESID 5 (G): C 174.023 174.023 175.361 -1.338 RESID 5 (G): CA 44.577 44.577 47.205 -2.628 RESID 5 (G): H 8.721 8.721 8.507 0.214 RESID 6 (T): N 118.884 118.884 116.316 2.568 RESID 6 (T): HA 4.031 4.031 4.319 -0.288 RESID 6 (T): C 172.782 172.782 176.727 -3.945 RESID 6 (T): CA 62.801 62.801 64.670 -1.869 RESID 6 (T): CB 65.896 65.896 69.233 -3.337 RESID 6 (T): H 7.676 7.676 7.848 -0.172 RESID 7 (V): N 120.789 120.789 123.488 -2.699 RESID 7 (V): HA 3.607 3.607 3.796 -0.189 RESID 7 (V): C 174.356 174.356 177.697 -3.341 RESID 7 (V): CA 63.774 63.774 66.323 -2.550 RESID 7 (V): CB 28.610 28.610 31.155 -2.545 RESID 7 (V): H 7.280 7.280 7.904 -0.624 RESID 8 (S): N 114.047 114.047 114.132 -0.085 RESID 8 (S): HA 3.858 3.858 4.087 -0.229 RESID 8 (S): C 173.948 173.948 175.681 -1.733 RESID 8 (S): CA 59.791 59.791 60.598 -0.807 RESID 8 (S): CB 59.242 59.242 62.690 -3.447 RESID 8 (S): H 8.501 8.501 7.755 0.746 RESID 9 (A): N 123.669 123.669 122.504 1.165 RESID 9 (A): HA 4.165 4.165 4.106 0.059 RESID 9 (A): C 177.740 177.740 179.197 -1.457 RESID 9 (A): CA 52.218 52.218 54.823 -2.605 RESID 9 (A): CB 15.348 15.348 18.326 -2.978 RESID 9 (A): H 7.685 7.685 7.590 0.095 RESID 10 (D): N 118.653 118.653 116.860 1.793 RESID 10 (D): HA 4.414 4.414 4.523 -0.109 RESID 10 (D): C 173.327 173.327 177.729 -4.402 RESID 10 (D): CA 53.357 53.357 56.091 -2.734 RESID 10 (D): CB 35.579 35.579 40.604 -5.025 RESID 10 (D): H 8.161 8.161 7.824 0.337 RESID 11 (L): N 115.104 115.104 119.864 -4.760 RESID 11 (L): HA 4.183 4.183 4.209 -0.026 RESID 11 (L): C 175.206 175.206 178.342 -3.136 RESID 11 (L): CA 51.360 51.360 55.917 -4.557 RESID 11 (L): CB 40.185 40.185 41.612 -1.427 RESID 11 (L): H 7.731 7.731 7.282 0.449 RESID 12 (A): N 124.133 124.133 123.124 1.009 RESID 12 (A): HA 4.309 4.309 4.107 0.202 RESID 12 (A): C 174.540 174.540 177.484 -2.944 RESID 12 (A): CA 54.075 54.075 56.678 -2.603 RESID 12 (A): CB 13.256 13.256 16.172 -2.916 RESID 12 (A): H 7.481 7.481 7.844 -0.363 RESID 13 (P): HA 4.674 4.674 4.484 0.191 RESID 13 (P): C 174.824 174.824 176.659 -1.835 RESID 13 (P): CA 61.982 61.982 64.555 -2.573 RESID 13 (P): CB 28.804 28.804 31.234 -2.430 RESID 14 (C): N 114.225 114.225 116.003 -1.778 RESID 14 (C): HA 4.722 4.722 4.761 -0.039 RESID 14 (C): C 172.376 172.376 176.553 -4.177 RESID 14 (C): CA 51.481 51.481 59.497 -8.016 RESID 14 (C): CB 39.508 39.508 27.317 12.191 RESID 14 (C): H 8.938 8.938 7.656 1.282 RESID 15 (V): N 122.488 122.488 122.462 0.026 RESID 15 (V): HA 3.350 3.350 3.518 -0.168 RESID 15 (V): C 173.644 173.644 177.355 -3.711 RESID 15 (V): CA 66.608 66.608 67.460 -0.852 RESID 15 (V): CB 28.692 28.692 31.794 -3.102 RESID 15 (V): H 7.767 7.767 7.772 -0.005 RESID 16 (T): N 112.169 112.169 113.973 -1.804 RESID 16 (T): HA 4.012 4.012 3.879 0.133 RESID 16 (T): C 175.021 175.021 176.330 -1.309 RESID 16 (T): CA 63.879 63.879 66.334 -2.455 RESID 16 (T): CB 65.364 65.364 68.867 -3.503 RESID 16 (T): H 8.258 8.258 8.124 0.134 RESID 17 (Y): N 124.563 124.563 121.563 3.000 RESID 17 (Y): HA 4.265 4.265 4.269 -0.004 RESID 17 (Y): C 174.326 174.326 177.755 -3.429 RESID 17 (Y): CA 58.001 58.001 60.624 -2.623 RESID 17 (Y): CB 35.252 35.252 38.199 -2.947 RESID 17 (Y): H 8.280 8.280 8.075 0.205 RESID 18 (L): N 119.213 119.213 118.469 0.744 RESID 18 (L): HA 3.630 3.630 3.584 0.046 RESID 18 (L): C 172.858 172.858 178.635 -5.777 RESID 18 (L): CA 54.171 54.171 56.827 -2.656 RESID 18 (L): CB 38.310 38.310 41.363 -3.053 RESID 18 (L): H 8.394 8.394 8.105 0.289 RESID 19 (Q): N 114.782 114.782 115.671 -0.889 RESID 19 (Q): HA 4.582 4.582 4.227 0.355 RESID 19 (Q): C 172.754 172.754 176.301 -3.547 RESID 19 (Q): CA 52.320 52.320 56.430 -4.110 RESID 19 (Q): CB 27.954 27.954 29.375 -1.421 RESID 19 (Q): H 7.319 7.319 7.711 -0.392 RESID 20 (A): N 126.473 126.473 123.224 3.249 RESID 20 (A): HA 4.494 4.494 4.597 -0.103 RESID 20 (A): C 171.072 171.072 175.069 -3.997 RESID 20 (A): CA 48.862 48.862 50.007 -1.145 RESID 20 (A): CB 15.610 15.610 18.738 -3.128 RESID 20 (A): H 7.292 7.292 7.281 0.011 RESID 21 (P): HA 4.440 4.440 4.432 0.008 RESID 21 (P): C 174.052 174.052 177.483 -3.431 RESID 21 (P): CA 59.522 59.522 61.816 -2.294 RESID 21 (P): CB 29.853 29.853 32.479 -2.626 RESID 22 (N): N 117.448 117.448 117.426 0.022 RESID 22 (N): HA 4.754 4.754 4.598 0.156 RESID 22 (N): C 173.299 173.299 176.178 -2.879 RESID 22 (N): CA 51.478 51.478 55.149 -3.671 RESID 22 (N): CB 35.291 35.291 37.844 -2.553 RESID 22 (N): H 8.466 8.466 8.713 -0.247 RESID 23 (N): N 113.171 113.171 115.408 -2.237 RESID 23 (N): HA 4.555 4.555 4.632 -0.077 RESID 23 (N): C 172.210 172.210 175.288 -3.078 RESID 23 (N): CA 50.626 50.626 53.410 -2.784 RESID 23 (N): CB 34.278 34.278 38.178 -3.900 RESID 23 (N): H 8.187 8.187 8.197 -0.010 RESID 24 (A): N 122.578 122.578 122.198 0.380 RESID 24 (A): HA 4.394 4.394 4.529 -0.135 RESID 24 (A): C 173.708 173.708 176.520 -2.812 RESID 24 (A): CA 49.696 49.696 52.189 -2.493 RESID 24 (A): CB 18.288 18.288 19.950 -1.662 RESID 24 (A): H 7.381 7.381 7.805 -0.424 RESID 25 (S): N 115.237 115.237 114.071 1.166 RESID 25 (S): HA 4.922 4.922 4.626 0.296 RESID 25 (S): C 181.107 181.107 171.636 9.471 RESID 25 (S): CA 53.033 53.033 56.182 -3.149 RESID 25 (S): CB 61.549 61.549 65.655 -4.106 RESID 25 (S): H 8.649 8.649 8.238 0.411 RESID 26 (P): HA 4.014 4.014 4.141 -0.127 RESID 26 (P): CA 57.292 57.292 61.006 -3.714 RESID 26 (P): CB 27.450 27.450 30.795 -3.345 RESID 27 (P): HA 4.881 4.881 4.513 0.368 RESID 27 (P): CA 58.500 58.500 61.417 -2.917 RESID 27 (P): CB 28.489 28.489 30.780 -2.291 RESID 28 (P): HA 4.421 4.421 4.197 0.224 RESID 28 (P): CA 64.505 64.505 67.079 -2.574 RESID 28 (P): CB 26.217 26.217 29.315 -3.098 RESID 29 (P): HA 4.477 4.477 4.313 0.164 RESID 29 (P): C 177.330 177.330 178.890 -1.560 RESID 29 (P): CA 62.883 62.883 65.556 -2.673 RESID 29 (P): CB 28.301 28.301 31.002 -2.701 RESID 30 (C): N 114.694 114.694 118.077 -3.383 RESID 30 (C): HA 4.456 4.456 4.305 0.151 RESID 30 (C): C 172.260 172.260 177.111 -4.851 RESID 30 (C): CA 55.585 55.585 61.250 -5.665 RESID 30 (C): CB 34.602 34.602 25.665 8.937 RESID 30 (C): H 7.637 7.637 7.694 -0.057 RESID 31 (C): N 116.335 116.335 120.502 -4.167 RESID 31 (C): HA 4.607 4.607 4.098 0.509 RESID 31 (C): C 174.401 174.401 177.242 -2.841 RESID 31 (C): CA 51.858 51.858 63.196 -11.338 RESID 31 (C): CB 29.979 29.979 25.700 4.279 RESID 31 (C): H 7.083 7.083 8.346 -1.263 RESID 32 (A): N 121.738 121.738 121.428 0.310 RESID 32 (A): HA 4.070 4.070 3.988 0.082 RESID 32 (A): C 177.730 177.730 179.390 -1.660 RESID 32 (A): CA 52.557 52.557 55.298 -2.741 RESID 32 (A): CB 15.204 15.204 17.964 -2.760 RESID 32 (A): H 8.481 8.481 8.087 0.394 RESID 33 (G): N 108.715 108.715 106.611 2.104 RESID 33 (G): C 172.825 172.825 176.247 -3.422 RESID 33 (G): CA 44.748 44.748 47.261 -2.513 RESID 33 (G): H 7.683 7.683 7.797 -0.114 RESID 34 (V): N 121.079 121.079 121.319 -0.240 RESID 34 (V): HA 3.489 3.489 3.732 -0.243 RESID 34 (V): C 174.764 174.764 178.455 -3.691 RESID 34 (V): CA 63.930 63.930 66.477 -2.547 RESID 34 (V): CB 29.037 29.037 31.622 -2.585 RESID 34 (V): H 8.085 8.085 7.502 0.583 RESID 35 (K): N 117.845 117.845 119.015 -1.170 RESID 35 (K): HA 3.814 3.814 4.119 -0.305 RESID 35 (K): C 176.677 176.677 179.135 -2.458 RESID 35 (K): CA 57.849 57.849 59.097 -1.248 RESID 35 (K): CB 29.635 29.635 31.828 -2.193 RESID 35 (K): H 8.089 8.089 7.712 0.377 RESID 36 (K): N 120.507 120.507 120.114 0.393 RESID 36 (K): HA 3.946 3.946 4.067 -0.121 RESID 36 (K): C 176.481 176.481 178.065 -1.584 RESID 36 (K): CA 56.889 56.889 58.873 -1.984 RESID 36 (K): CB 29.999 29.999 32.362 -2.363 RESID 36 (K): H 7.940 7.940 8.034 -0.094 RESID 37 (L): N 121.929 121.929 119.768 2.161 RESID 37 (L): HA 4.012 4.012 3.992 0.020 RESID 37 (L): C 175.490 175.490 178.469 -2.979 RESID 37 (L): CA 55.567 55.567 58.052 -2.485 RESID 37 (L): CB 38.621 38.621 41.707 -3.086 RESID 37 (L): H 7.882 7.882 7.438 0.444 RESID 38 (L): N 117.061 117.061 118.348 -1.287 RESID 38 (L): HA 4.050 4.050 4.007 0.043 RESID 38 (L): C 177.275 177.275 178.686 -1.411 RESID 38 (L): CA 54.535 54.535 57.682 -3.147 RESID 38 (L): CB 38.448 38.448 41.645 -3.197 RESID 38 (L): H 7.812 7.812 7.563 0.249 RESID 39 (A): N 119.986 119.986 118.507 1.479 RESID 39 (A): HA 4.105 4.105 4.298 -0.193 RESID 39 (A): C 175.721 175.721 177.763 -2.042 RESID 39 (A): CA 50.910 50.910 52.203 -1.293 RESID 39 (A): CB 15.545 15.545 18.806 -3.261 RESID 39 (A): H 7.914 7.914 7.627 0.287 RESID 40 (A): N 118.015 118.015 121.836 -3.821 RESID 40 (A): HA 4.266 4.266 4.334 -0.068 RESID 40 (A): C 174.416 174.416 177.888 -3.472 RESID 40 (A): CA 49.886 49.886 53.502 -3.616 RESID 40 (A): CB 16.330 16.330 19.378 -3.048 RESID 40 (A): H 7.302 7.302 7.213 0.089 RESID 41 (A): N 122.389 122.389 118.533 3.856 RESID 41 (A): HA 4.605 4.605 4.285 0.320 RESID 41 (A): C 172.709 172.709 177.083 -4.374 RESID 41 (A): CA 47.917 47.917 51.517 -3.600 RESID 41 (A): CB 15.072 15.072 20.360 -5.287 RESID 41 (A): H 7.304 7.304 7.375 -0.071 RESID 42 (T): N 113.142 113.142 112.835 0.307 RESID 42 (T): HA 4.422 4.422 4.444 -0.022 RESID 42 (T): C 172.086 172.086 174.766 -2.680 RESID 42 (T): CA 59.772 59.772 63.857 -4.085 RESID 42 (T): CB 66.992 66.992 69.397 -2.405 RESID 42 (T): H 8.663 8.663 8.581 0.082 RESID 43 (T): N 111.501 111.501 114.805 -3.304 RESID 43 (T): HA 4.704 4.704 4.656 0.048 RESID 43 (T): C 172.283 172.283 175.300 -3.017 RESID 43 (T): CA 56.869 56.869 60.382 -3.513 RESID 43 (T): CB 69.211 69.211 71.445 -2.234 RESID 43 (T): H 7.705 7.705 7.173 0.532 RESID 44 (T): N 119.157 119.157 116.034 3.123 RESID 44 (T): HA 3.861 3.861 4.344 -0.483 RESID 44 (T): CA 66.420 66.420 67.390 -0.970 RESID 44 (T): CB 63.702 63.702 67.116 -3.414 RESID 44 (T): H 9.305 9.305 8.533 0.772 RESID 45 (P): HA 4.345 4.345 4.785 -0.440 RESID 45 (P): C 177.238 177.238 178.298 -1.060 RESID 45 (P): CA 63.192 63.192 64.943 -1.751 RESID 45 (P): CB 28.232 28.232 31.544 -3.312 RESID 46 (D): N 117.412 117.412 120.177 -2.765 RESID 46 (D): HA 4.571 4.571 4.454 0.117 RESID 46 (D): C 175.358 175.358 177.520 -2.162 RESID 46 (D): CA 54.436 54.436 56.768 -2.332 RESID 46 (D): CB 37.884 37.884 40.416 -2.532 RESID 46 (D): H 7.238 7.238 8.183 -0.945 RESID 47 (R): N 122.342 122.342 118.247 4.095 RESID 47 (R): HA 3.754 3.754 4.070 -0.316 RESID 47 (R): C 176.688 176.688 178.719 -2.031 RESID 47 (R): CA 57.351 57.351 58.702 -1.351 RESID 47 (R): CB 26.606 26.606 29.646 -3.040 RESID 47 (R): H 8.383 8.383 7.504 0.879 RESID 48 (Q): N 120.813 120.813 118.867 1.946 RESID 48 (Q): HA 3.650 3.650 4.077 -0.427 RESID 48 (Q): C 175.354 175.354 177.483 -2.129 RESID 48 (Q): CA 56.742 56.742 58.071 -1.329 RESID 48 (Q): CB 25.406 25.406 27.992 -2.586 RESID 48 (Q): H 8.176 8.176 7.706 0.470 RESID 49 (A): N 122.476 122.476 121.356 1.120 RESID 49 (A): HA 4.224 4.224 3.970 0.254 RESID 49 (A): C 177.581 177.581 179.095 -1.514 RESID 49 (A): CA 52.410 52.410 54.731 -2.321 RESID 49 (A): CB 15.305 15.305 18.045 -2.740 RESID 49 (A): H 8.079 8.079 7.617 0.462 RESID 50 (A): N 121.104 121.104 120.145 0.959 RESID 50 (A): HA 3.686 3.686 3.960 -0.274 RESID 50 (A): C 175.478 175.478 178.567 -3.089 RESID 50 (A): CA 53.344 53.344 55.141 -1.797 RESID 50 (A): CB 14.032 14.032 18.031 -3.999 RESID 50 (A): H 8.494 8.494 7.607 0.887 RESID 51 (C): N 117.063 117.063 117.808 -0.745 RESID 51 (C): HA 4.091 4.091 4.142 -0.051 RESID 51 (C): C 173.692 173.692 176.703 -3.011 RESID 51 (C): CA 57.660 57.660 60.887 -3.227 RESID 51 (C): CB 34.278 34.278 25.411 8.867 RESID 51 (C): H 7.466 7.466 7.909 -0.443 RESID 52 (N): N 120.867 120.867 118.249 2.618 RESID 52 (N): HA 4.403 4.403 4.502 -0.099 RESID 52 (N): C 176.290 176.290 176.996 -0.706 RESID 52 (N): CA 54.177 54.177 56.200 -2.023 RESID 52 (N): CB 36.302 36.302 38.279 -1.977 RESID 52 (N): H 8.164 8.164 7.589 0.575 RESID 53 (C): N 119.542 119.542 119.162 0.380 RESID 53 (C): HA 4.543 4.543 4.236 0.307 RESID 53 (C): C 175.294 175.294 177.060 -1.766 RESID 53 (C): CA 53.637 53.637 62.398 -8.761 RESID 53 (C): CB 34.302 34.302 26.093 8.209 RESID 53 (C): H 8.974 8.974 7.915 1.059 RESID 54 (L): N 124.510 124.510 119.020 5.490 RESID 54 (L): HA 3.964 3.964 3.950 0.014 RESID 54 (L): C 175.082 175.082 178.852 -3.770 RESID 54 (L): CA 55.725 55.725 58.248 -2.523 RESID 54 (L): CB 39.035 39.035 41.303 -2.268 RESID 54 (L): H 8.794 8.794 8.087 0.707 RESID 55 (K): N 120.615 120.615 118.646 1.969 RESID 55 (K): HA 3.929 3.929 4.039 -0.110 RESID 55 (K): C 176.860 176.860 178.595 -1.735 RESID 55 (K): CA 57.089 57.089 59.241 -2.152 RESID 55 (K): CB 30.420 30.420 32.174 -1.754 RESID 55 (K): H 8.119 8.119 7.503 0.616 RESID 56 (S): N 113.653 113.653 114.833 -1.180 RESID 56 (S): HA 4.202 4.202 4.226 -0.024 RESID 56 (S): C 175.009 175.009 176.424 -1.415 RESID 56 (S): CA 58.397 58.397 60.949 -2.552 RESID 56 (S): CB 60.063 60.063 62.936 -2.873 RESID 56 (S): H 7.746 7.746 7.537 0.208 RESID 57 (A): N 125.184 125.184 123.027 2.157 RESID 57 (A): HA 4.073 4.073 4.043 0.030 RESID 57 (A): C 177.735 177.735 178.816 -1.081 RESID 57 (A): CA 52.222 52.222 54.916 -2.695 RESID 57 (A): CB 14.710 14.710 18.245 -3.535 RESID 57 (A): H 8.370 8.370 7.689 0.681 RESID 58 (A): N 119.288 119.288 120.276 -0.988 RESID 58 (A): HA 3.873 3.873 4.105 -0.232 RESID 58 (A): C 176.201 176.201 179.002 -2.801 RESID 58 (A): CA 52.154 52.154 54.451 -2.297 RESID 58 (A): CB 13.944 13.944 18.252 -4.308 RESID 58 (A): H 8.355 8.355 7.574 0.781 RESID 59 (G): N 101.896 101.896 103.594 -1.698 RESID 59 (G): C 171.619 171.619 174.607 -2.988 RESID 59 (G): CA 43.245 43.245 45.612 -2.367 RESID 59 (G): H 7.613 7.613 7.788 -0.175 RESID 60 (S): N 114.297 114.297 116.186 -1.889 RESID 60 (S): HA 4.548 4.548 4.521 0.027 RESID 60 (S): C 171.232 171.232 174.862 -3.630 RESID 60 (S): CA 55.817 55.817 58.370 -2.553 RESID 60 (S): CB 61.793 61.793 65.262 -3.469 RESID 60 (S): H 7.570 7.570 7.971 -0.401 RESID 61 (I): N 125.096 125.096 125.640 -0.544 RESID 61 (I): HA 4.272 4.272 4.061 0.211 RESID 61 (I): C 170.966 170.966 174.562 -3.596 RESID 61 (I): CA 56.364 56.364 60.692 -4.328 RESID 61 (I): CB 36.307 36.307 37.574 -1.267 RESID 61 (I): H 7.222 7.222 8.166 -0.944 RESID 62 (P): HA 4.317 4.317 4.341 -0.024 RESID 62 (P): C 173.935 173.935 176.182 -2.247 RESID 62 (P): CA 60.634 60.634 63.168 -2.534 RESID 62 (P): CB 29.399 29.399 31.825 -2.425 RESID 63 (K): N 115.837 115.837 117.397 -1.560 RESID 63 (K): HA 3.916 3.916 3.834 0.082 RESID 63 (K): C 172.800 172.800 176.018 -3.218 RESID 63 (K): CA 53.303 53.303 56.804 -3.501 RESID 63 (K): CB 26.973 26.973 29.920 -2.947 RESID 63 (K): H 8.584 8.584 8.492 0.092 RESID 64 (L): N 118.672 118.672 120.002 -1.330 RESID 64 (L): HA 3.625 3.625 4.161 -0.536 RESID 64 (L): C 173.690 173.690 175.773 -2.083 RESID 64 (L): CA 53.929 53.929 55.522 -1.593 RESID 64 (L): CB 39.878 39.878 42.416 -2.538 RESID 64 (L): H 7.116 7.116 7.467 -0.351 RESID 65 (N): N 125.562 125.562 124.743 0.819 RESID 65 (N): HA 4.879 4.879 4.926 -0.047 RESID 65 (N): C 174.338 174.338 176.060 -1.722 RESID 65 (N): CA 48.862 48.862 51.654 -2.792 RESID 65 (N): CB 34.238 34.238 38.850 -4.612 RESID 65 (N): H 9.348 9.348 8.211 1.137 RESID 66 (T): N 118.448 118.448 118.935 -0.487 RESID 66 (T): HA 3.840 3.840 3.909 -0.069 RESID 66 (T): C 174.820 174.820 175.887 -1.067 RESID 66 (T): CA 62.576 62.576 65.939 -3.363 RESID 66 (T): CB 65.348 65.348 68.804 -3.456 RESID 66 (T): H 8.735 8.735 8.296 0.439 RESID 67 (N): N 121.545 121.545 118.377 3.168 RESID 67 (N): HA 4.460 4.460 4.477 -0.017 RESID 67 (N): C 174.825 174.825 177.816 -2.991 RESID 67 (N): CA 53.781 53.781 55.827 -2.046 RESID 67 (N): CB 35.495 35.495 38.546 -3.051 RESID 67 (N): H 8.229 8.229 8.348 -0.119 RESID 68 (N): N 122.399 122.399 118.261 4.138 RESID 68 (N): HA 4.463 4.463 4.470 -0.007 RESID 68 (N): C 175.357 175.357 176.238 -0.881 RESID 68 (N): CA 52.009 52.009 55.451 -3.442 RESID 68 (N): CB 32.853 32.853 37.952 -5.099 RESID 68 (N): H 7.153 7.153 8.110 -0.957 RESID 69 (A): N 123.588 123.588 119.344 4.244 RESID 69 (A): HA 3.930 3.930 4.088 -0.158 RESID 69 (A): C 175.919 175.919 178.351 -2.432 RESID 69 (A): CA 53.087 53.087 54.131 -1.044 RESID 69 (A): CB 14.867 14.867 18.412 -3.545 RESID 69 (A): H 7.942 7.942 7.338 0.604 RESID 70 (A): N 117.736 117.736 119.635 -1.899 RESID 70 (A): HA 4.250 4.250 4.301 -0.051 RESID 70 (A): C 176.704 176.704 178.891 -2.187 RESID 70 (A): CA 51.706 51.706 54.294 -2.588 RESID 70 (A): CB 15.507 15.507 19.278 -3.771 RESID 70 (A): H 7.574 7.574 7.456 0.118 RESID 71 (A): N 117.858 117.858 120.753 -2.895 RESID 71 (A): HA 4.321 4.321 4.405 -0.084 RESID 71 (A): C 175.190 175.190 179.290 -4.100 RESID 71 (A): CA 50.142 50.142 53.746 -3.604 RESID 71 (A): CB 16.908 16.908 18.381 -1.473 RESID 71 (A): H 7.676 7.676 7.427 0.249 RESID 72 (L): N 117.566 117.566 122.290 -4.724 RESID 72 (L): HA 4.097 4.097 4.240 -0.143 RESID 72 (L): C 170.406 170.406 175.425 -5.019 RESID 72 (L): CA 57.688 57.688 59.627 -1.939 RESID 72 (L): CB 36.632 36.632 39.711 -3.079 RESID 72 (L): H 7.494 7.494 7.767 -0.273 RESID 73 (P): HA 3.793 3.793 4.320 -0.527 RESID 73 (P): C 176.416 176.416 179.247 -2.831 RESID 73 (P): CA 64.431 64.431 65.785 -1.354 RESID 73 (P): CB 27.928 27.928 30.848 -2.920 RESID 74 (G): N 106.170 106.170 107.578 -1.408 RESID 74 (G): C 176.081 176.081 176.389 -0.308 RESID 74 (G): CA 44.577 44.577 47.099 -2.522 RESID 74 (G): H 8.374 8.374 7.850 0.524 RESID 75 (K): N 121.379 121.379 120.078 1.301 RESID 75 (K): HA 4.162 4.162 4.070 0.092 RESID 75 (K): C 175.735 175.735 178.175 -2.440 RESID 75 (K): CA 56.053 56.053 58.688 -2.635 RESID 75 (K): CB 30.087 30.087 31.800 -1.713 RESID 75 (K): H 8.417 8.417 8.383 0.034 RESID 76 (C): N 115.021 115.021 114.753 0.268 RESID 76 (C): HA 4.895 4.895 4.562 0.333 RESID 76 (C): C 172.300 172.300 175.990 -3.690 RESID 76 (C): CA 49.730 49.730 59.391 -9.661 RESID 76 (C): CB 32.817 32.817 27.368 5.449 RESID 76 (C): H 7.756 7.756 8.036 -0.280 RESID 77 (G): N 109.352 109.352 107.402 1.950 RESID 77 (G): C 171.753 171.753 173.916 -2.163 RESID 77 (G): CA 43.794 43.794 45.144 -1.350 RESID 77 (G): H 7.894 7.894 8.147 -0.253 RESID 78 (V): N 115.528 115.528 117.281 -1.753 RESID 78 (V): HA 4.491 4.491 4.467 0.024 RESID 78 (V): C 171.256 171.256 174.686 -3.430 RESID 78 (V): CA 56.800 56.800 61.151 -4.351 RESID 78 (V): CB 31.741 31.741 32.808 -1.067 RESID 78 (V): H 8.137 8.137 7.421 0.716 RESID 79 (S): N 116.418 116.418 120.921 -4.503 RESID 79 (S): HA 4.583 4.583 4.640 -0.057 RESID 79 (S): C 170.681 170.681 174.421 -3.740 RESID 79 (S): CA 54.258 54.258 57.169 -2.911 RESID 79 (S): CB 61.468 61.468 64.191 -2.723 RESID 79 (S): H 8.124 8.124 8.252 -0.128 RESID 80 (I): N 120.257 120.257 123.648 -3.391 RESID 80 (I): HA 4.639 4.639 4.497 0.142 RESID 80 (I): C 172.830 172.830 174.498 -1.668 RESID 80 (I): CA 55.333 55.333 57.215 -1.882 RESID 80 (I): CB 38.093 38.093 37.494 0.599 RESID 80 (I): H 8.089 8.089 8.211 -0.122 RESID 81 (P): HA 4.547 4.547 4.323 0.224 RESID 81 (P): C 171.325 171.325 175.885 -4.560 RESID 81 (P): CA 60.903 60.903 64.142 -3.239 RESID 81 (P): CB 27.693 27.693 32.386 -4.693 RESID 82 (Y): N 115.259 115.259 114.756 0.503 RESID 82 (Y): HA 4.732 4.732 4.812 -0.080 RESID 82 (Y): C 170.187 170.187 173.579 -3.392 RESID 82 (Y): CA 51.930 51.930 55.708 -3.778 RESID 82 (Y): CB 37.275 37.275 39.430 -2.155 RESID 82 (Y): H 6.642 6.642 6.811 -0.169 RESID 83 (K): N 116.992 116.992 119.295 -2.303 RESID 83 (K): HA 4.464 4.464 4.617 -0.153 RESID 83 (K): C 174.342 174.342 175.922 -1.580 RESID 83 (K): CA 51.653 51.653 55.261 -3.608 RESID 83 (K): CB 31.513 31.513 35.017 -3.504 RESID 83 (K): H 8.301 8.301 8.592 -0.291 RESID 84 (I): N 126.906 126.906 119.994 6.912 RESID 84 (I): HA 3.913 3.913 4.397 -0.484 RESID 84 (I): C 170.945 170.945 174.821 -3.876 RESID 84 (I): CA 59.761 59.761 60.718 -0.956 RESID 84 (I): CB 33.534 33.534 37.584 -4.050 RESID 84 (I): H 9.304 9.304 8.379 0.925 RESID 85 (S): N 120.246 120.246 119.908 0.338 RESID 85 (S): HA 4.563 4.563 4.918 -0.355 RESID 85 (S): C 171.695 171.695 175.142 -3.447 RESID 85 (S): CA 53.394 53.394 56.765 -3.371 RESID 85 (S): CB 61.638 61.638 64.950 -3.312 RESID 85 (S): H 7.256 7.256 8.104 -0.848 RESID 86 (T): N 115.458 115.458 115.901 -0.443 RESID 86 (T): HA 4.147 4.147 4.220 -0.073 RESID 86 (T): C 172.663 172.663 176.013 -3.350 RESID 86 (T): CA 61.527 61.527 64.483 -2.956 RESID 86 (T): CB 65.858 65.858 68.912 -3.054 RESID 86 (T): H 8.819 8.819 8.649 0.170 RESID 87 (S): N 114.029 114.029 116.320 -2.291 RESID 87 (S): HA 4.524 4.524 4.468 0.056 RESID 87 (S): C 172.010 172.010 174.974 -2.964 RESID 87 (S): CA 55.408 55.408 58.879 -3.471 RESID 87 (S): CB 61.144 61.144 63.446 -2.302 RESID 87 (S): H 8.239 8.239 8.009 0.230 RESID 88 (T): N 120.831 120.831 119.915 0.916 RESID 88 (T): HA 3.808 3.808 4.258 -0.450 RESID 88 (T): C 181.273 181.273 173.858 7.415 RESID 88 (T): CA 61.409 61.409 63.568 -2.159 RESID 88 (T): CB 67.556 67.556 69.494 -1.938 RESID 88 (T): H 7.142 7.142 7.284 -0.142 RESID 89 (N): N 124.818 124.818 126.154 -1.336 RESID 89 (N): HA 4.819 4.819 4.745 0.074 RESID 89 (N): C 173.325 173.325 175.041 -1.716 RESID 89 (N): CA 48.483 48.483 52.715 -4.232 RESID 89 (N): CB 34.958 34.958 38.858 -3.900 RESID 89 (N): H 8.754 8.754 8.777 -0.023 RESID 90 (C): N 123.361 123.361 123.403 -0.042 RESID 90 (C): HA 4.174 4.174 4.112 0.062 RESID 90 (C): C 172.573 172.573 176.128 -3.555 RESID 90 (C): CA 54.158 54.158 60.733 -6.575 RESID 90 (C): CB 36.687 36.687 26.235 10.452 RESID 90 (C): H 8.790 8.790 8.427 0.363 RESID 91 (N): N 115.199 115.199 116.337 -1.138 RESID 91 (N): HA 4.578 4.578 4.480 0.098 RESID 91 (N): C 173.584 173.584 176.090 -2.506 RESID 91 (N): CA 52.264 52.264 55.077 -2.813 RESID 91 (N): CB 35.690 35.690 38.433 -2.743 RESID 91 (N): H 8.320 8.320 8.611 -0.291 RESID 92 (T): N 107.497 107.497 112.324 -4.827 RESID 92 (T): HA 4.388 4.388 4.316 0.072 RESID 92 (T): C 171.702 171.702 175.236 -3.534 RESID 92 (T): CA 58.280 58.280 62.251 -3.971 RESID 92 (T): CB 66.107 66.107 68.859 -2.752 RESID 92 (T): H 7.338 7.338 7.652 -0.314 RESID 93 (V): N 123.151 123.151 123.015 0.136 RESID 93 (V): HA 3.667 3.667 4.032 -0.365 RESID 93 (V): C 172.207 172.207 175.931 -3.724 RESID 93 (V): CA 59.846 59.846 62.354 -2.508 RESID 93 (V): CB 29.999 29.999 32.638 -2.639 RESID 93 (V): H 6.806 6.806 7.271 -0.465 RESID 94 (R): N 127.129 127.129 126.646 0.483 RESID 94 (R): HA 4.339 4.339 4.279 0.060 RESID 94 (R): C 171.859 171.859 176.168 -4.309 RESID 94 (R): CA 52.395 52.395 56.140 -3.745 RESID 94 (R): CB 26.973 26.973 29.412 -2.439 RESID 94 (R): H 8.201 8.201 8.571 -0.370 N HA C CA CB H RESID 3 (S): 2.790 -0.028 -2.005 -3.504 -2.294 0.288 RESID 4 (C): -3.549 0.390 -1.762 -9.391 3.449 0.090 RESID 5 (G): 3.350 ----- -1.338 -2.628 ----- 0.214 RESID 6 (T): 2.568 -0.288 -3.945 -1.869 -3.337 -0.172 RESID 7 (V): -2.699 -0.189 -3.341 -2.550 -2.545 -0.624 RESID 8 (S): -0.085 -0.229 -1.733 -0.807 -3.447 0.746 RESID 9 (A): 1.165 0.059 -1.457 -2.605 -2.978 0.095 RESID 10 (D): 1.793 -0.109 -4.402 -2.734 -5.025 0.337 RESID 11 (L): -4.760 -0.026 -3.136 -4.557 -1.427 0.449 RESID 12 (A): 1.009 0.202 -2.944 -2.603 -2.916 -0.363 RESID 13 (P): ----- 0.191 -1.835 -2.573 -2.430 ----- RESID 14 (C): -1.778 -0.039 -4.177 -8.016 12.191 1.282 RESID 15 (V): 0.026 -0.168 -3.711 -0.852 -3.102 -0.005 RESID 16 (T): -1.804 0.133 -1.309 -2.455 -3.503 0.134 RESID 17 (Y): 3.000 -0.004 -3.429 -2.623 -2.947 0.205 RESID 18 (L): 0.744 0.046 -5.777 -2.656 -3.053 0.289 RESID 19 (Q): -0.889 0.355 -3.547 -4.110 -1.421 -0.392 RESID 20 (A): 3.249 -0.103 -3.997 -1.145 -3.128 0.011 RESID 21 (P): ----- 0.008 -3.431 -2.294 -2.626 ----- RESID 22 (N): 0.022 0.156 -2.879 -3.671 -2.553 -0.247 RESID 23 (N): -2.237 -0.077 -3.078 -2.784 -3.900 -0.010 RESID 24 (A): 0.380 -0.135 -2.812 -2.493 -1.662 -0.424 RESID 25 (S): 1.166 0.296 9.471 -3.149 -4.106 0.411 RESID 26 (P): ----- -0.127 ----- -3.714 -3.345 ----- RESID 27 (P): ----- 0.368 ----- -2.917 -2.291 ----- RESID 28 (P): ----- 0.224 ----- -2.574 -3.098 ----- RESID 29 (P): ----- 0.164 -1.560 -2.673 -2.701 ----- RESID 30 (C): -3.383 0.151 -4.851 -5.665 8.937 -0.057 RESID 31 (C): -4.167 0.509 -2.841 -11.338 4.279 -1.263 RESID 32 (A): 0.310 0.082 -1.660 -2.741 -2.760 0.394 RESID 33 (G): 2.104 ----- -3.422 -2.513 ----- -0.114 RESID 34 (V): -0.240 -0.243 -3.691 -2.547 -2.585 0.583 RESID 35 (K): -1.170 -0.305 -2.458 -1.248 -2.193 0.377 RESID 36 (K): 0.393 -0.121 -1.584 -1.984 -2.363 -0.094 RESID 37 (L): 2.161 0.020 -2.979 -2.485 -3.086 0.444 RESID 38 (L): -1.287 0.043 -1.411 -3.147 -3.197 0.249 RESID 39 (A): 1.479 -0.193 -2.042 -1.293 -3.261 0.287 RESID 40 (A): -3.821 -0.068 -3.472 -3.616 -3.048 0.089 RESID 41 (A): 3.856 0.320 -4.374 -3.600 -5.287 -0.071 RESID 42 (T): 0.307 -0.022 -2.680 -4.085 -2.405 0.082 RESID 43 (T): -3.304 0.048 -3.017 -3.513 -2.234 0.532 RESID 44 (T): 3.123 -0.483 ----- -0.970 -3.414 0.772 RESID 45 (P): ----- -0.440 -1.060 -1.751 -3.312 ----- RESID 46 (D): -2.765 0.117 -2.162 -2.332 -2.532 -0.945 RESID 47 (R): 4.095 -0.316 -2.031 -1.351 -3.040 0.879 RESID 48 (Q): 1.946 -0.427 -2.129 -1.329 -2.586 0.470 RESID 49 (A): 1.120 0.254 -1.514 -2.321 -2.740 0.462 RESID 50 (A): 0.959 -0.274 -3.089 -1.797 -3.999 0.887 RESID 51 (C): -0.745 -0.051 -3.011 -3.227 8.867 -0.443 RESID 52 (N): 2.618 -0.099 -0.706 -2.023 -1.977 0.575 RESID 53 (C): 0.380 0.307 -1.766 -8.761 8.209 1.059 RESID 54 (L): 5.490 0.014 -3.770 -2.523 -2.268 0.707 RESID 55 (K): 1.969 -0.110 -1.735 -2.152 -1.754 0.616 RESID 56 (S): -1.180 -0.024 -1.415 -2.552 -2.873 0.208 RESID 57 (A): 2.157 0.030 -1.081 -2.695 -3.535 0.681 RESID 58 (A): -0.988 -0.232 -2.801 -2.297 -4.308 0.781 RESID 59 (G): -1.698 ----- -2.988 -2.367 ----- -0.175 RESID 60 (S): -1.889 0.027 -3.630 -2.553 -3.469 -0.401 RESID 61 (I): -0.544 0.211 -3.596 -4.328 -1.267 -0.944 RESID 62 (P): ----- -0.024 -2.247 -2.534 -2.425 ----- RESID 63 (K): -1.560 0.082 -3.218 -3.501 -2.947 0.092 RESID 64 (L): -1.330 -0.536 -2.083 -1.593 -2.538 -0.351 RESID 65 (N): 0.819 -0.047 -1.722 -2.792 -4.612 1.137 RESID 66 (T): -0.487 -0.069 -1.067 -3.363 -3.456 0.439 RESID 67 (N): 3.168 -0.017 -2.991 -2.046 -3.051 -0.119 RESID 68 (N): 4.138 -0.007 -0.881 -3.442 -5.099 -0.957 RESID 69 (A): 4.244 -0.158 -2.432 -1.044 -3.545 0.604 RESID 70 (A): -1.899 -0.051 -2.187 -2.588 -3.771 0.118 RESID 71 (A): -2.895 -0.084 -4.100 -3.604 -1.473 0.249 RESID 72 (L): -4.724 -0.143 -5.019 -1.939 -3.079 -0.273 RESID 73 (P): ----- -0.527 -2.831 -1.354 -2.920 ----- RESID 74 (G): -1.408 ----- -0.308 -2.522 ----- 0.524 RESID 75 (K): 1.301 0.092 -2.440 -2.635 -1.713 0.034 RESID 76 (C): 0.268 0.333 -3.690 -9.661 5.449 -0.280 RESID 77 (G): 1.950 ----- -2.163 -1.350 ----- -0.253 RESID 78 (V): -1.753 0.024 -3.430 -4.351 -1.067 0.716 RESID 79 (S): -4.503 -0.057 -3.740 -2.911 -2.723 -0.128 RESID 80 (I): -3.391 0.142 -1.668 -1.882 0.599 -0.122 RESID 81 (P): ----- 0.224 -4.560 -3.239 -4.693 ----- RESID 82 (Y): 0.503 -0.080 -3.392 -3.778 -2.155 -0.169 RESID 83 (K): -2.303 -0.153 -1.580 -3.608 -3.504 -0.291 RESID 84 (I): 6.912 -0.484 -3.876 -0.956 -4.050 0.925 RESID 85 (S): 0.338 -0.355 -3.447 -3.371 -3.312 -0.848 RESID 86 (T): -0.443 -0.073 -3.350 -2.956 -3.054 0.170 RESID 87 (S): -2.291 0.056 -2.964 -3.471 -2.302 0.230 RESID 88 (T): 0.916 -0.450 7.415 -2.159 -1.938 -0.142 RESID 89 (N): -1.336 0.074 -1.716 -4.232 -3.900 -0.023 RESID 90 (C): -0.042 0.062 -3.555 -6.575 10.452 0.363 RESID 91 (N): -1.138 0.098 -2.506 -2.813 -2.743 -0.291 RESID 92 (T): -4.827 0.072 -3.534 -3.971 -2.752 -0.314 RESID 93 (V): 0.136 -0.365 -3.724 -2.508 -2.639 -0.465 RESID 94 (R): 0.483 0.060 -4.309 -3.745 -2.439 -0.370 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 83 Average Difference: -0.030 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 98 Average Difference: 0.004 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 3.204 ppm Count: 89 Average Difference: 2.515 +/- 1.996 ppm DATA CS_STAT_INFO CA RMS: 3.580 ppm Count: 93 Average Difference: 3.078 +/- 1.837 ppm DATA CS_STAT_INFO CB RMS: 3.844 ppm Count: 88 Average Difference: 1.953 +/- 3.330 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 83 Average Difference: -0.110 +/- 0.500 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 122.303 1.135 RESID 2 (L): HA 4.344 4.344 4.617 -0.273 RESID 2 (L): C 172.388 172.388 175.924 -3.536 RESID 2 (L): CA 52.560 52.560 55.111 -2.551 RESID 2 (L): CB 40.603 40.603 42.246 -1.643 RESID 2 (L): H 8.368 8.368 8.020 0.348 RESID 3 (S): N 119.868 119.868 119.438 0.430 RESID 3 (S): HA 4.748 4.748 4.625 0.123 RESID 3 (S): C 173.163 173.163 175.721 -2.558 RESID 3 (S): CA 53.523 53.523 57.246 -3.723 RESID 3 (S): CB 62.412 62.412 65.074 -2.662 RESID 3 (S): H 8.550 8.550 8.242 0.308 RESID 4 (C): N 120.408 120.408 126.727 -6.319 RESID 4 (C): HA 4.586 4.586 4.301 0.285 RESID 4 (C): C 175.067 175.067 177.188 -2.121 RESID 4 (C): CA 52.166 52.166 60.705 -8.539 RESID 4 (C): CB 30.372 30.372 26.700 3.672 RESID 4 (C): H 9.222 9.222 8.987 0.235 RESID 5 (G): N 110.663 110.663 107.398 3.265 RESID 5 (G): C 174.023 174.023 175.139 -1.116 RESID 5 (G): CA 44.577 44.577 47.452 -2.875 RESID 5 (G): H 8.721 8.721 8.132 0.589 RESID 6 (T): N 118.884 118.884 116.439 2.445 RESID 6 (T): HA 4.031 4.031 4.418 -0.387 RESID 6 (T): C 172.782 172.782 175.940 -3.158 RESID 6 (T): CA 62.801 62.801 65.002 -2.201 RESID 6 (T): CB 65.896 65.896 69.499 -3.603 RESID 6 (T): H 7.676 7.676 7.687 -0.011 RESID 7 (V): N 120.789 120.789 123.143 -2.354 RESID 7 (V): HA 3.607 3.607 3.833 -0.226 RESID 7 (V): C 174.356 174.356 177.761 -3.405 RESID 7 (V): CA 63.774 63.774 66.429 -2.655 RESID 7 (V): CB 28.610 28.610 31.599 -2.989 RESID 7 (V): H 7.280 7.280 7.306 -0.026 RESID 8 (S): N 114.047 114.047 114.291 -0.244 RESID 8 (S): HA 3.858 3.858 4.137 -0.279 RESID 8 (S): C 173.948 173.948 175.916 -1.968 RESID 8 (S): CA 59.791 59.791 60.778 -0.987 RESID 8 (S): CB 59.242 59.242 63.050 -3.808 RESID 8 (S): H 8.501 8.501 8.155 0.346 RESID 9 (A): N 123.669 123.669 122.696 0.973 RESID 9 (A): HA 4.165 4.165 4.139 0.026 RESID 9 (A): C 177.740 177.740 178.542 -0.802 RESID 9 (A): CA 52.218 52.218 54.666 -2.448 RESID 9 (A): CB 15.348 15.348 18.449 -3.101 RESID 9 (A): H 7.685 7.685 7.574 0.111 RESID 10 (D): N 118.653 118.653 117.157 1.496 RESID 10 (D): HA 4.414 4.414 4.437 -0.023 RESID 10 (D): C 173.327 173.327 177.509 -4.182 RESID 10 (D): CA 53.357 53.357 57.139 -3.782 RESID 10 (D): CB 35.579 35.579 40.972 -5.393 RESID 10 (D): H 8.161 8.161 7.708 0.453 RESID 11 (L): N 115.104 115.104 120.351 -5.247 RESID 11 (L): HA 4.183 4.183 4.266 -0.083 RESID 11 (L): C 175.206 175.206 177.232 -2.026 RESID 11 (L): CA 51.360 51.360 56.039 -4.679 RESID 11 (L): CB 40.185 40.185 41.786 -1.601 RESID 11 (L): H 7.731 7.731 7.230 0.501 RESID 12 (A): N 124.133 124.133 123.265 0.868 RESID 12 (A): HA 4.309 4.309 4.093 0.216 RESID 12 (A): C 174.540 174.540 177.358 -2.818 RESID 12 (A): CA 54.075 54.075 56.665 -2.590 RESID 12 (A): CB 13.256 13.256 16.210 -2.954 RESID 12 (A): H 7.481 7.481 7.881 -0.400 RESID 13 (P): HA 4.674 4.674 4.483 0.191 RESID 13 (P): C 174.824 174.824 176.626 -1.802 RESID 13 (P): CA 61.982 61.982 64.547 -2.565 RESID 13 (P): CB 28.804 28.804 31.222 -2.418 RESID 14 (C): N 114.225 114.225 115.868 -1.643 RESID 14 (C): HA 4.722 4.722 4.769 -0.047 RESID 14 (C): C 172.376 172.376 176.527 -4.151 RESID 14 (C): CA 51.481 51.481 59.329 -7.848 RESID 14 (C): CB 39.508 39.508 27.394 12.114 RESID 14 (C): H 8.938 8.938 7.665 1.273 RESID 15 (V): N 122.488 122.488 122.726 -0.238 RESID 15 (V): HA 3.350 3.350 3.554 -0.204 RESID 15 (V): C 173.644 173.644 177.543 -3.899 RESID 15 (V): CA 66.608 66.608 67.371 -0.763 RESID 15 (V): CB 28.692 28.692 31.670 -2.978 RESID 15 (V): H 7.767 7.767 7.682 0.085 RESID 16 (T): N 112.169 112.169 114.193 -2.024 RESID 16 (T): HA 4.012 4.012 3.934 0.078 RESID 16 (T): C 175.021 175.021 176.310 -1.289 RESID 16 (T): CA 63.879 63.879 66.257 -2.378 RESID 16 (T): CB 65.364 65.364 68.791 -3.427 RESID 16 (T): H 8.258 8.258 8.125 0.133 RESID 17 (Y): N 124.563 124.563 121.939 2.624 RESID 17 (Y): HA 4.265 4.265 4.296 -0.031 RESID 17 (Y): C 174.326 174.326 178.139 -3.813 RESID 17 (Y): CA 58.001 58.001 59.889 -1.888 RESID 17 (Y): CB 35.252 35.252 37.983 -2.731 RESID 17 (Y): H 8.280 8.280 8.119 0.161 RESID 18 (L): N 119.213 119.213 119.703 -0.490 RESID 18 (L): HA 3.630 3.630 3.644 -0.014 RESID 18 (L): C 172.858 172.858 178.925 -6.067 RESID 18 (L): CA 54.171 54.171 57.345 -3.174 RESID 18 (L): CB 38.310 38.310 41.521 -3.211 RESID 18 (L): H 8.394 8.394 8.063 0.331 RESID 19 (Q): N 114.782 114.782 114.196 0.586 RESID 19 (Q): HA 4.582 4.582 4.252 0.330 RESID 19 (Q): C 172.754 172.754 176.262 -3.508 RESID 19 (Q): CA 52.320 52.320 55.185 -2.865 RESID 19 (Q): CB 27.954 27.954 28.439 -0.485 RESID 19 (Q): H 7.319 7.319 7.579 -0.260 RESID 20 (A): N 126.473 126.473 123.626 2.847 RESID 20 (A): HA 4.494 4.494 4.578 -0.084 RESID 20 (A): C 171.072 171.072 175.348 -4.276 RESID 20 (A): CA 48.862 48.862 50.032 -1.170 RESID 20 (A): CB 15.610 15.610 18.742 -3.132 RESID 20 (A): H 7.292 7.292 7.445 -0.153 RESID 21 (P): HA 4.440 4.440 4.459 -0.019 RESID 21 (P): C 174.052 174.052 176.993 -2.941 RESID 21 (P): CA 59.522 59.522 61.793 -2.271 RESID 21 (P): CB 29.853 29.853 32.413 -2.560 RESID 22 (N): N 117.448 117.448 118.006 -0.558 RESID 22 (N): HA 4.754 4.754 4.588 0.166 RESID 22 (N): C 173.299 173.299 176.603 -3.304 RESID 22 (N): CA 51.478 51.478 55.335 -3.857 RESID 22 (N): CB 35.291 35.291 37.977 -2.686 RESID 22 (N): H 8.466 8.466 8.833 -0.367 RESID 23 (N): N 113.171 113.171 116.275 -3.104 RESID 23 (N): HA 4.555 4.555 4.625 -0.070 RESID 23 (N): C 172.210 172.210 174.858 -2.648 RESID 23 (N): CA 50.626 50.626 53.998 -3.372 RESID 23 (N): CB 34.278 34.278 38.653 -4.375 RESID 23 (N): H 8.187 8.187 8.325 -0.138 RESID 24 (A): N 122.578 122.578 121.561 1.017 RESID 24 (A): HA 4.394 4.394 4.514 -0.120 RESID 24 (A): C 173.708 173.708 176.484 -2.776 RESID 24 (A): CA 49.696 49.696 52.018 -2.322 RESID 24 (A): CB 18.288 18.288 20.327 -2.039 RESID 24 (A): H 7.381 7.381 7.656 -0.275 RESID 25 (S): N 115.237 115.237 113.696 1.541 RESID 25 (S): HA 4.922 4.922 4.408 0.514 RESID 25 (S): C 181.107 181.107 171.644 9.463 RESID 25 (S): CA 53.033 53.033 54.890 -1.857 RESID 25 (S): CB 61.549 61.549 64.489 -2.940 RESID 25 (S): H 8.649 8.649 8.186 0.463 RESID 26 (P): HA 4.014 4.014 4.198 -0.184 RESID 26 (P): CA 57.292 57.292 60.956 -3.664 RESID 26 (P): CB 27.450 27.450 30.997 -3.546 RESID 27 (P): HA 4.881 4.881 4.588 0.293 RESID 27 (P): CA 58.500 58.500 61.090 -2.590 RESID 27 (P): CB 28.489 28.489 30.708 -2.219 RESID 28 (P): HA 4.421 4.421 4.203 0.218 RESID 28 (P): CA 64.505 64.505 66.992 -2.487 RESID 28 (P): CB 26.217 26.217 29.316 -3.099 RESID 29 (P): HA 4.477 4.477 4.301 0.176 RESID 29 (P): C 177.330 177.330 178.877 -1.547 RESID 29 (P): CA 62.883 62.883 65.570 -2.687 RESID 29 (P): CB 28.301 28.301 30.998 -2.697 RESID 30 (C): N 114.694 114.694 117.982 -3.288 RESID 30 (C): HA 4.456 4.456 4.306 0.150 RESID 30 (C): C 172.260 172.260 177.126 -4.866 RESID 30 (C): CA 55.585 55.585 61.276 -5.691 RESID 30 (C): CB 34.602 34.602 25.681 8.921 RESID 30 (C): H 7.637 7.637 7.694 -0.057 RESID 31 (C): N 116.335 116.335 120.611 -4.276 RESID 31 (C): HA 4.607 4.607 4.130 0.477 RESID 31 (C): C 174.401 174.401 177.222 -2.821 RESID 31 (C): CA 51.858 51.858 63.156 -11.298 RESID 31 (C): CB 29.979 29.979 25.676 4.303 RESID 31 (C): H 7.083 7.083 8.317 -1.234 RESID 32 (A): N 121.738 121.738 121.439 0.299 RESID 32 (A): HA 4.070 4.070 3.983 0.087 RESID 32 (A): C 177.730 177.730 179.480 -1.750 RESID 32 (A): CA 52.557 52.557 55.241 -2.684 RESID 32 (A): CB 15.204 15.204 17.982 -2.778 RESID 32 (A): H 8.481 8.481 8.058 0.423 RESID 33 (G): N 108.715 108.715 106.444 2.271 RESID 33 (G): C 172.825 172.825 176.284 -3.459 RESID 33 (G): CA 44.748 44.748 47.172 -2.424 RESID 33 (G): H 7.683 7.683 7.865 -0.182 RESID 34 (V): N 121.079 121.079 121.326 -0.247 RESID 34 (V): HA 3.489 3.489 3.679 -0.190 RESID 34 (V): C 174.764 174.764 178.589 -3.825 RESID 34 (V): CA 63.930 63.930 66.019 -2.089 RESID 34 (V): CB 29.037 29.037 31.341 -2.304 RESID 34 (V): H 8.085 8.085 7.540 0.545 RESID 35 (K): N 117.845 117.845 117.939 -0.094 RESID 35 (K): HA 3.814 3.814 4.083 -0.269 RESID 35 (K): C 176.677 176.677 178.565 -1.888 RESID 35 (K): CA 57.849 57.849 58.787 -0.938 RESID 35 (K): CB 29.635 29.635 31.616 -1.981 RESID 35 (K): H 8.089 8.089 7.812 0.277 RESID 36 (K): N 120.507 120.507 120.787 -0.280 RESID 36 (K): HA 3.946 3.946 4.086 -0.140 RESID 36 (K): C 176.481 176.481 177.969 -1.488 RESID 36 (K): CA 56.889 56.889 58.427 -1.538 RESID 36 (K): CB 29.999 29.999 31.897 -1.898 RESID 36 (K): H 7.940 7.940 7.414 0.526 RESID 37 (L): N 121.929 121.929 120.717 1.212 RESID 37 (L): HA 4.012 4.012 3.948 0.064 RESID 37 (L): C 175.490 175.490 178.489 -2.999 RESID 37 (L): CA 55.567 55.567 57.987 -2.420 RESID 37 (L): CB 38.621 38.621 41.357 -2.736 RESID 37 (L): H 7.882 7.882 7.469 0.413 RESID 38 (L): N 117.061 117.061 118.836 -1.775 RESID 38 (L): HA 4.050 4.050 3.986 0.064 RESID 38 (L): C 177.275 177.275 178.232 -0.957 RESID 38 (L): CA 54.535 54.535 57.685 -3.150 RESID 38 (L): CB 38.448 38.448 40.846 -2.398 RESID 38 (L): H 7.812 7.812 7.685 0.127 RESID 39 (A): N 119.986 119.986 118.537 1.449 RESID 39 (A): HA 4.105 4.105 4.237 -0.132 RESID 39 (A): C 175.721 175.721 178.300 -2.579 RESID 39 (A): CA 50.910 50.910 52.716 -1.806 RESID 39 (A): CB 15.545 15.545 19.270 -3.725 RESID 39 (A): H 7.914 7.914 7.584 0.330 RESID 40 (A): N 118.015 118.015 122.117 -4.102 RESID 40 (A): HA 4.266 4.266 4.202 0.064 RESID 40 (A): C 174.416 174.416 177.969 -3.553 RESID 40 (A): CA 49.886 49.886 53.637 -3.751 RESID 40 (A): CB 16.330 16.330 19.215 -2.885 RESID 40 (A): H 7.302 7.302 7.655 -0.353 RESID 41 (A): N 122.389 122.389 119.264 3.125 RESID 41 (A): HA 4.605 4.605 4.211 0.394 RESID 41 (A): C 172.709 172.709 176.937 -4.228 RESID 41 (A): CA 47.917 47.917 52.222 -4.305 RESID 41 (A): CB 15.072 15.072 20.096 -5.024 RESID 41 (A): H 7.304 7.304 7.538 -0.234 RESID 42 (T): N 113.142 113.142 114.111 -0.969 RESID 42 (T): HA 4.422 4.422 4.338 0.084 RESID 42 (T): C 172.086 172.086 175.105 -3.019 RESID 42 (T): CA 59.772 59.772 64.059 -4.287 RESID 42 (T): CB 66.992 66.992 69.174 -2.182 RESID 42 (T): H 8.663 8.663 8.405 0.258 RESID 43 (T): N 111.501 111.501 111.899 -0.398 RESID 43 (T): HA 4.704 4.704 4.660 0.044 RESID 43 (T): C 172.283 172.283 174.870 -2.587 RESID 43 (T): CA 56.869 56.869 59.892 -3.023 RESID 43 (T): CB 69.211 69.211 71.257 -2.046 RESID 43 (T): H 7.705 7.705 7.471 0.234 RESID 44 (T): N 119.157 119.157 115.135 4.022 RESID 44 (T): HA 3.861 3.861 4.367 -0.506 RESID 44 (T): CA 66.420 66.420 66.440 -0.020 RESID 44 (T): CB 63.702 63.702 67.229 -3.527 RESID 44 (T): H 9.305 9.305 8.566 0.739 RESID 45 (P): HA 4.345 4.345 4.411 -0.066 RESID 45 (P): C 177.238 177.238 177.998 -0.760 RESID 45 (P): CA 63.192 63.192 65.029 -1.837 RESID 45 (P): CB 28.232 28.232 31.369 -3.137 RESID 46 (D): N 117.412 117.412 120.003 -2.591 RESID 46 (D): HA 4.571 4.571 4.421 0.150 RESID 46 (D): C 175.358 175.358 177.537 -2.179 RESID 46 (D): CA 54.436 54.436 56.532 -2.096 RESID 46 (D): CB 37.884 37.884 40.345 -2.461 RESID 46 (D): H 7.238 7.238 8.115 -0.877 RESID 47 (R): N 122.342 122.342 118.702 3.640 RESID 47 (R): HA 3.754 3.754 3.824 -0.070 RESID 47 (R): C 176.688 176.688 178.175 -1.487 RESID 47 (R): CA 57.351 57.351 59.179 -1.828 RESID 47 (R): CB 26.606 26.606 29.198 -2.591 RESID 47 (R): H 8.383 8.383 7.435 0.948 RESID 48 (Q): N 120.813 120.813 119.401 1.412 RESID 48 (Q): HA 3.650 3.650 3.970 -0.320 RESID 48 (Q): C 175.354 175.354 178.119 -2.765 RESID 48 (Q): CA 56.742 56.742 58.685 -1.943 RESID 48 (Q): CB 25.406 25.406 28.276 -2.870 RESID 48 (Q): H 8.176 8.176 7.777 0.399 RESID 49 (A): N 122.476 122.476 121.096 1.380 RESID 49 (A): HA 4.224 4.224 3.963 0.261 RESID 49 (A): C 177.581 177.581 179.231 -1.650 RESID 49 (A): CA 52.410 52.410 54.857 -2.447 RESID 49 (A): CB 15.305 15.305 17.896 -2.591 RESID 49 (A): H 8.079 8.079 7.634 0.445 RESID 50 (A): N 121.104 121.104 120.299 0.805 RESID 50 (A): HA 3.686 3.686 4.006 -0.320 RESID 50 (A): C 175.478 175.478 178.834 -3.356 RESID 50 (A): CA 53.344 53.344 54.783 -1.439 RESID 50 (A): CB 14.032 14.032 18.296 -4.264 RESID 50 (A): H 8.494 8.494 7.595 0.899 RESID 51 (C): N 117.063 117.063 115.506 1.557 RESID 51 (C): HA 4.091 4.091 4.330 -0.239 RESID 51 (C): C 173.692 173.692 176.283 -2.591 RESID 51 (C): CA 57.660 57.660 61.111 -3.451 RESID 51 (C): CB 34.278 34.278 25.809 8.469 RESID 51 (C): H 7.466 7.466 7.744 -0.278 RESID 52 (N): N 120.867 120.867 117.249 3.618 RESID 52 (N): HA 4.403 4.403 4.824 -0.421 RESID 52 (N): C 176.290 176.290 176.745 -0.455 RESID 52 (N): CA 54.177 54.177 55.542 -1.365 RESID 52 (N): CB 36.302 36.302 38.610 -2.308 RESID 52 (N): H 8.164 8.164 8.049 0.115 RESID 53 (C): N 119.542 119.542 120.015 -0.473 RESID 53 (C): HA 4.543 4.543 4.223 0.320 RESID 53 (C): C 175.294 175.294 176.910 -1.616 RESID 53 (C): CA 53.637 53.637 62.080 -8.443 RESID 53 (C): CB 34.302 34.302 26.352 7.950 RESID 53 (C): H 8.974 8.974 7.583 1.391 RESID 54 (L): N 124.510 124.510 118.677 5.833 RESID 54 (L): HA 3.964 3.964 3.996 -0.032 RESID 54 (L): C 175.082 175.082 179.076 -3.994 RESID 54 (L): CA 55.725 55.725 57.924 -2.199 RESID 54 (L): CB 39.035 39.035 41.020 -1.985 RESID 54 (L): H 8.794 8.794 7.893 0.901 RESID 55 (K): N 120.615 120.615 118.502 2.113 RESID 55 (K): HA 3.929 3.929 3.946 -0.017 RESID 55 (K): C 176.860 176.860 178.338 -1.478 RESID 55 (K): CA 57.089 57.089 59.270 -2.180 RESID 55 (K): CB 30.420 30.420 32.333 -1.913 RESID 55 (K): H 8.119 8.119 7.412 0.707 RESID 56 (S): N 113.653 113.653 115.178 -1.525 RESID 56 (S): HA 4.202 4.202 4.271 -0.069 RESID 56 (S): C 175.009 175.009 176.923 -1.914 RESID 56 (S): CA 58.397 58.397 61.090 -2.693 RESID 56 (S): CB 60.063 60.063 63.089 -3.026 RESID 56 (S): H 7.746 7.746 7.612 0.134 RESID 57 (A): N 125.184 125.184 123.125 2.059 RESID 57 (A): HA 4.073 4.073 4.104 -0.031 RESID 57 (A): C 177.735 177.735 179.084 -1.349 RESID 57 (A): CA 52.222 52.222 54.541 -2.319 RESID 57 (A): CB 14.710 14.710 18.292 -3.582 RESID 57 (A): H 8.370 8.370 7.931 0.439 RESID 58 (A): N 119.288 119.288 120.792 -1.504 RESID 58 (A): HA 3.873 3.873 4.132 -0.259 RESID 58 (A): C 176.201 176.201 178.979 -2.778 RESID 58 (A): CA 52.154 52.154 54.077 -1.923 RESID 58 (A): CB 13.944 13.944 18.451 -4.507 RESID 58 (A): H 8.355 8.355 7.572 0.783 RESID 59 (G): N 101.896 101.896 105.844 -3.948 RESID 59 (G): C 171.619 171.619 175.045 -3.426 RESID 59 (G): CA 43.245 43.245 45.985 -2.740 RESID 59 (G): H 7.613 7.613 7.994 -0.381 RESID 60 (S): N 114.297 114.297 115.742 -1.445 RESID 60 (S): HA 4.548 4.548 4.525 0.023 RESID 60 (S): C 171.232 171.232 174.819 -3.587 RESID 60 (S): CA 55.817 55.817 57.966 -2.149 RESID 60 (S): CB 61.793 61.793 64.638 -2.845 RESID 60 (S): H 7.570 7.570 7.531 0.039 RESID 61 (I): N 125.096 125.096 127.099 -2.003 RESID 61 (I): HA 4.272 4.272 4.262 0.010 RESID 61 (I): C 170.966 170.966 174.559 -3.593 RESID 61 (I): CA 56.364 56.364 59.577 -3.213 RESID 61 (I): CB 36.307 36.307 37.792 -1.485 RESID 61 (I): H 7.222 7.222 7.351 -0.129 RESID 62 (P): HA 4.317 4.317 4.353 -0.036 RESID 62 (P): C 173.935 173.935 176.233 -2.298 RESID 62 (P): CA 60.634 60.634 63.181 -2.547 RESID 62 (P): CB 29.399 29.399 31.827 -2.428 RESID 63 (K): N 115.837 115.837 116.822 -0.985 RESID 63 (K): HA 3.916 3.916 3.801 0.115 RESID 63 (K): C 172.800 172.800 176.000 -3.200 RESID 63 (K): CA 53.303 53.303 56.829 -3.526 RESID 63 (K): CB 26.973 26.973 30.375 -3.402 RESID 63 (K): H 8.584 8.584 8.457 0.127 RESID 64 (L): N 118.672 118.672 120.135 -1.463 RESID 64 (L): HA 3.625 3.625 4.158 -0.533 RESID 64 (L): C 173.690 173.690 176.059 -2.369 RESID 64 (L): CA 53.929 53.929 55.802 -1.873 RESID 64 (L): CB 39.878 39.878 42.165 -2.287 RESID 64 (L): H 7.116 7.116 7.452 -0.336 RESID 65 (N): N 125.562 125.562 124.992 0.570 RESID 65 (N): HA 4.879 4.879 4.940 -0.061 RESID 65 (N): C 174.338 174.338 176.177 -1.839 RESID 65 (N): CA 48.862 48.862 51.799 -2.937 RESID 65 (N): CB 34.238 34.238 38.792 -4.554 RESID 65 (N): H 9.348 9.348 8.260 1.088 RESID 66 (T): N 118.448 118.448 118.193 0.255 RESID 66 (T): HA 3.840 3.840 3.932 -0.092 RESID 66 (T): C 174.820 174.820 175.410 -0.590 RESID 66 (T): CA 62.576 62.576 65.037 -2.461 RESID 66 (T): CB 65.348 65.348 68.856 -3.508 RESID 66 (T): H 8.735 8.735 8.437 0.298 RESID 67 (N): N 121.545 121.545 119.225 2.320 RESID 67 (N): HA 4.460 4.460 4.464 -0.004 RESID 67 (N): C 174.825 174.825 177.417 -2.592 RESID 67 (N): CA 53.781 53.781 56.155 -2.374 RESID 67 (N): CB 35.495 35.495 38.045 -2.550 RESID 67 (N): H 8.229 8.229 8.358 -0.129 RESID 68 (N): N 122.399 122.399 119.163 3.236 RESID 68 (N): HA 4.463 4.463 4.601 -0.138 RESID 68 (N): C 175.357 175.357 176.156 -0.799 RESID 68 (N): CA 52.009 52.009 55.666 -3.657 RESID 68 (N): CB 32.853 32.853 38.039 -5.186 RESID 68 (N): H 7.153 7.153 7.813 -0.660 RESID 69 (A): N 123.588 123.588 120.375 3.213 RESID 69 (A): HA 3.930 3.930 3.937 -0.007 RESID 69 (A): C 175.919 175.919 178.180 -2.261 RESID 69 (A): CA 53.087 53.087 54.214 -1.127 RESID 69 (A): CB 14.867 14.867 18.379 -3.512 RESID 69 (A): H 7.942 7.942 7.288 0.654 RESID 70 (A): N 117.736 117.736 119.984 -2.248 RESID 70 (A): HA 4.250 4.250 4.145 0.105 RESID 70 (A): C 176.704 176.704 178.650 -1.946 RESID 70 (A): CA 51.706 51.706 54.335 -2.629 RESID 70 (A): CB 15.507 15.507 19.035 -3.528 RESID 70 (A): H 7.574 7.574 7.360 0.214 RESID 71 (A): N 117.858 117.858 120.549 -2.691 RESID 71 (A): HA 4.321 4.321 4.427 -0.106 RESID 71 (A): C 175.190 175.190 179.246 -4.056 RESID 71 (A): CA 50.142 50.142 53.596 -3.454 RESID 71 (A): CB 16.908 16.908 18.328 -1.420 RESID 71 (A): H 7.676 7.676 7.395 0.281 RESID 72 (L): N 117.566 117.566 122.365 -4.799 RESID 72 (L): HA 4.097 4.097 4.364 -0.267 RESID 72 (L): C 170.406 170.406 175.455 -5.049 RESID 72 (L): CA 57.688 57.688 59.650 -1.962 RESID 72 (L): CB 36.632 36.632 39.687 -3.055 RESID 72 (L): H 7.494 7.494 7.687 -0.193 RESID 73 (P): HA 3.793 3.793 4.280 -0.487 RESID 73 (P): C 176.416 176.416 178.991 -2.575 RESID 73 (P): CA 64.431 64.431 65.545 -1.114 RESID 73 (P): CB 27.928 27.928 31.084 -3.156 RESID 74 (G): N 106.170 106.170 107.572 -1.402 RESID 74 (G): C 176.081 176.081 176.421 -0.340 RESID 74 (G): CA 44.577 44.577 47.137 -2.560 RESID 74 (G): H 8.374 8.374 7.965 0.409 RESID 75 (K): N 121.379 121.379 119.347 2.032 RESID 75 (K): HA 4.162 4.162 4.158 0.004 RESID 75 (K): C 175.735 175.735 178.180 -2.445 RESID 75 (K): CA 56.053 56.053 58.097 -2.044 RESID 75 (K): CB 30.087 30.087 31.913 -1.826 RESID 75 (K): H 8.417 8.417 8.239 0.178 RESID 76 (C): N 115.021 115.021 116.166 -1.145 RESID 76 (C): HA 4.895 4.895 4.473 0.422 RESID 76 (C): C 172.300 172.300 175.548 -3.248 RESID 76 (C): CA 49.730 49.730 59.921 -10.191 RESID 76 (C): CB 32.817 32.817 27.945 4.872 RESID 76 (C): H 7.756 7.756 7.619 0.137 RESID 77 (G): N 109.352 109.352 108.071 1.281 RESID 77 (G): C 171.753 171.753 174.027 -2.274 RESID 77 (G): CA 43.794 43.794 45.140 -1.346 RESID 77 (G): H 7.894 7.894 8.123 -0.229 RESID 78 (V): N 115.528 115.528 115.859 -0.331 RESID 78 (V): HA 4.491 4.491 4.541 -0.050 RESID 78 (V): C 171.256 171.256 175.038 -3.782 RESID 78 (V): CA 56.800 56.800 60.919 -4.119 RESID 78 (V): CB 31.741 31.741 33.325 -1.584 RESID 78 (V): H 8.137 8.137 7.470 0.667 RESID 79 (S): N 116.418 116.418 120.431 -4.013 RESID 79 (S): HA 4.583 4.583 4.815 -0.232 RESID 79 (S): C 170.681 170.681 174.573 -3.892 RESID 79 (S): CA 54.258 54.258 57.712 -3.454 RESID 79 (S): CB 61.468 61.468 64.079 -2.611 RESID 79 (S): H 8.124 8.124 8.357 -0.233 RESID 80 (I): N 120.257 120.257 119.553 0.704 RESID 80 (I): HA 4.639 4.639 4.699 -0.060 RESID 80 (I): C 172.830 172.830 173.974 -1.144 RESID 80 (I): CA 55.333 55.333 58.595 -3.262 RESID 80 (I): CB 38.093 38.093 39.252 -1.159 RESID 80 (I): H 8.089 8.089 8.220 -0.131 RESID 81 (P): HA 4.547 4.547 4.385 0.162 RESID 81 (P): C 171.325 171.325 175.922 -4.597 RESID 81 (P): CA 60.903 60.903 64.108 -3.205 RESID 81 (P): CB 27.693 27.693 32.271 -4.578 RESID 82 (Y): N 115.259 115.259 117.090 -1.831 RESID 82 (Y): HA 4.732 4.732 4.549 0.183 RESID 82 (Y): C 170.187 170.187 174.960 -4.773 RESID 82 (Y): CA 51.930 51.930 57.135 -5.205 RESID 82 (Y): CB 37.275 37.275 40.631 -3.356 RESID 82 (Y): H 6.642 6.642 7.618 -0.976 RESID 83 (K): N 116.992 116.992 121.409 -4.417 RESID 83 (K): HA 4.464 4.464 4.465 -0.001 RESID 83 (K): C 174.342 174.342 176.087 -1.745 RESID 83 (K): CA 51.653 51.653 56.144 -4.491 RESID 83 (K): CB 31.513 31.513 33.477 -1.964 RESID 83 (K): H 8.301 8.301 8.579 -0.278 RESID 84 (I): N 126.906 126.906 120.677 6.229 RESID 84 (I): HA 3.913 3.913 4.341 -0.428 RESID 84 (I): C 170.945 170.945 175.108 -4.163 RESID 84 (I): CA 59.761 59.761 60.925 -1.164 RESID 84 (I): CB 33.534 33.534 38.227 -4.693 RESID 84 (I): H 9.304 9.304 8.572 0.732 RESID 85 (S): N 120.246 120.246 120.063 0.183 RESID 85 (S): HA 4.563 4.563 4.851 -0.288 RESID 85 (S): C 171.695 171.695 174.059 -2.364 RESID 85 (S): CA 53.394 53.394 56.838 -3.444 RESID 85 (S): CB 61.638 61.638 65.744 -4.106 RESID 85 (S): H 7.256 7.256 8.250 -0.994 RESID 86 (T): N 115.458 115.458 114.388 1.070 RESID 86 (T): HA 4.147 4.147 4.216 -0.069 RESID 86 (T): C 172.663 172.663 174.845 -2.182 RESID 86 (T): CA 61.527 61.527 63.869 -2.342 RESID 86 (T): CB 65.858 65.858 69.291 -3.433 RESID 86 (T): H 8.819 8.819 8.347 0.472 RESID 87 (S): N 114.029 114.029 112.544 1.485 RESID 87 (S): HA 4.524 4.524 4.483 0.041 RESID 87 (S): C 172.010 172.010 174.807 -2.797 RESID 87 (S): CA 55.408 55.408 58.214 -2.806 RESID 87 (S): CB 61.144 61.144 63.632 -2.488 RESID 87 (S): H 8.239 8.239 7.708 0.531 RESID 88 (T): N 120.831 120.831 119.249 1.582 RESID 88 (T): HA 3.808 3.808 4.267 -0.459 RESID 88 (T): C 181.273 181.273 173.916 7.357 RESID 88 (T): CA 61.409 61.409 63.254 -1.845 RESID 88 (T): CB 67.556 67.556 69.604 -2.048 RESID 88 (T): H 7.142 7.142 7.194 -0.052 RESID 89 (N): N 124.818 124.818 123.961 0.857 RESID 89 (N): HA 4.819 4.819 4.687 0.132 RESID 89 (N): C 173.325 173.325 175.874 -2.549 RESID 89 (N): CA 48.483 48.483 52.595 -4.112 RESID 89 (N): CB 34.958 34.958 38.882 -3.924 RESID 89 (N): H 8.754 8.754 8.590 0.164 RESID 90 (C): N 123.361 123.361 125.111 -1.750 RESID 90 (C): HA 4.174 4.174 4.126 0.048 RESID 90 (C): C 172.573 172.573 176.241 -3.668 RESID 90 (C): CA 54.158 54.158 60.683 -6.525 RESID 90 (C): CB 36.687 36.687 25.907 10.780 RESID 90 (C): H 8.790 8.790 8.882 -0.092 RESID 91 (N): N 115.199 115.199 116.653 -1.454 RESID 91 (N): HA 4.578 4.578 4.526 0.052 RESID 91 (N): C 173.584 173.584 176.241 -2.657 RESID 91 (N): CA 52.264 52.264 54.876 -2.611 RESID 91 (N): CB 35.690 35.690 38.111 -2.421 RESID 91 (N): H 8.320 8.320 8.468 -0.148 RESID 92 (T): N 107.497 107.497 111.519 -4.022 RESID 92 (T): HA 4.388 4.388 4.137 0.251 RESID 92 (T): C 171.702 171.702 174.660 -2.958 RESID 92 (T): CA 58.280 58.280 62.280 -4.000 RESID 92 (T): CB 66.107 66.107 68.793 -2.686 RESID 92 (T): H 7.338 7.338 7.471 -0.133 RESID 93 (V): N 123.151 123.151 122.298 0.853 RESID 93 (V): HA 3.667 3.667 4.126 -0.459 RESID 93 (V): C 172.207 172.207 176.435 -4.228 RESID 93 (V): CA 59.846 59.846 63.823 -3.977 RESID 93 (V): CB 29.999 29.999 32.138 -2.139 RESID 93 (V): H 6.806 6.806 7.060 -0.254 RESID 94 (R): N 127.129 127.129 128.254 -1.125 RESID 94 (R): HA 4.339 4.339 4.388 -0.049 RESID 94 (R): C 171.859 171.859 175.278 -3.419 RESID 94 (R): CA 52.395 52.395 56.671 -4.276 RESID 94 (R): CB 26.973 26.973 28.668 -1.695 RESID 94 (R): H 8.201 8.201 8.848 -0.647 N HA C CA CB H RESID 3 (S): 0.430 0.123 -2.558 -3.723 -2.662 0.308 RESID 4 (C): -6.319 0.285 -2.121 -8.539 3.672 0.235 RESID 5 (G): 3.265 ----- -1.116 -2.875 ----- 0.589 RESID 6 (T): 2.445 -0.387 -3.158 -2.201 -3.603 -0.011 RESID 7 (V): -2.354 -0.226 -3.405 -2.655 -2.989 -0.026 RESID 8 (S): -0.244 -0.279 -1.968 -0.987 -3.808 0.346 RESID 9 (A): 0.973 0.026 -0.802 -2.448 -3.101 0.111 RESID 10 (D): 1.496 -0.023 -4.182 -3.782 -5.393 0.453 RESID 11 (L): -5.247 -0.083 -2.026 -4.679 -1.601 0.501 RESID 12 (A): 0.868 0.216 -2.818 -2.590 -2.954 -0.400 RESID 13 (P): ----- 0.191 -1.802 -2.565 -2.418 ----- RESID 14 (C): -1.643 -0.047 -4.151 -7.848 12.114 1.273 RESID 15 (V): -0.238 -0.204 -3.899 -0.763 -2.978 0.085 RESID 16 (T): -2.024 0.078 -1.289 -2.378 -3.427 0.133 RESID 17 (Y): 2.624 -0.031 -3.813 -1.888 -2.731 0.161 RESID 18 (L): -0.490 -0.014 -6.067 -3.174 -3.211 0.331 RESID 19 (Q): 0.586 0.330 -3.508 -2.865 -0.485 -0.260 RESID 20 (A): 2.847 -0.084 -4.276 -1.170 -3.132 -0.153 RESID 21 (P): ----- -0.019 -2.941 -2.271 -2.560 ----- RESID 22 (N): -0.558 0.166 -3.304 -3.857 -2.686 -0.367 RESID 23 (N): -3.104 -0.070 -2.648 -3.372 -4.375 -0.138 RESID 24 (A): 1.017 -0.120 -2.776 -2.322 -2.039 -0.275 RESID 25 (S): 1.541 0.514 9.463 -1.857 -2.940 0.463 RESID 26 (P): ----- -0.184 ----- -3.664 -3.546 ----- RESID 27 (P): ----- 0.293 ----- -2.590 -2.219 ----- RESID 28 (P): ----- 0.218 ----- -2.487 -3.099 ----- RESID 29 (P): ----- 0.176 -1.547 -2.687 -2.697 ----- RESID 30 (C): -3.288 0.150 -4.866 -5.691 8.921 -0.057 RESID 31 (C): -4.276 0.477 -2.821 -11.298 4.303 -1.234 RESID 32 (A): 0.299 0.087 -1.750 -2.684 -2.778 0.423 RESID 33 (G): 2.271 ----- -3.459 -2.424 ----- -0.182 RESID 34 (V): -0.247 -0.190 -3.825 -2.089 -2.304 0.545 RESID 35 (K): -0.094 -0.269 -1.888 -0.938 -1.981 0.277 RESID 36 (K): -0.280 -0.140 -1.488 -1.538 -1.898 0.526 RESID 37 (L): 1.212 0.064 -2.999 -2.420 -2.736 0.413 RESID 38 (L): -1.775 0.064 -0.957 -3.150 -2.398 0.127 RESID 39 (A): 1.449 -0.132 -2.579 -1.806 -3.725 0.330 RESID 40 (A): -4.102 0.064 -3.553 -3.751 -2.885 -0.353 RESID 41 (A): 3.125 0.394 -4.228 -4.305 -5.024 -0.234 RESID 42 (T): -0.969 0.084 -3.019 -4.287 -2.182 0.258 RESID 43 (T): -0.398 0.044 -2.587 -3.023 -2.046 0.234 RESID 44 (T): 4.022 -0.506 ----- -0.020 -3.527 0.739 RESID 45 (P): ----- -0.066 -0.760 -1.837 -3.137 ----- RESID 46 (D): -2.591 0.150 -2.179 -2.096 -2.461 -0.877 RESID 47 (R): 3.640 -0.070 -1.487 -1.828 -2.591 0.948 RESID 48 (Q): 1.412 -0.320 -2.765 -1.943 -2.870 0.399 RESID 49 (A): 1.380 0.261 -1.650 -2.447 -2.591 0.445 RESID 50 (A): 0.805 -0.320 -3.356 -1.439 -4.264 0.899 RESID 51 (C): 1.557 -0.239 -2.591 -3.451 8.469 -0.278 RESID 52 (N): 3.618 -0.421 -0.455 -1.365 -2.308 0.115 RESID 53 (C): -0.473 0.320 -1.616 -8.443 7.950 1.391 RESID 54 (L): 5.833 -0.032 -3.994 -2.199 -1.985 0.901 RESID 55 (K): 2.113 -0.017 -1.478 -2.180 -1.913 0.707 RESID 56 (S): -1.525 -0.069 -1.914 -2.693 -3.026 0.134 RESID 57 (A): 2.059 -0.031 -1.349 -2.319 -3.582 0.439 RESID 58 (A): -1.504 -0.259 -2.778 -1.923 -4.507 0.783 RESID 59 (G): -3.948 ----- -3.426 -2.740 ----- -0.381 RESID 60 (S): -1.445 0.023 -3.587 -2.149 -2.845 0.039 RESID 61 (I): -2.003 0.010 -3.593 -3.213 -1.485 -0.129 RESID 62 (P): ----- -0.036 -2.298 -2.547 -2.428 ----- RESID 63 (K): -0.985 0.115 -3.200 -3.526 -3.402 0.127 RESID 64 (L): -1.463 -0.533 -2.369 -1.873 -2.287 -0.336 RESID 65 (N): 0.570 -0.061 -1.839 -2.937 -4.554 1.088 RESID 66 (T): 0.255 -0.092 -0.590 -2.461 -3.508 0.298 RESID 67 (N): 2.320 -0.004 -2.592 -2.374 -2.550 -0.129 RESID 68 (N): 3.236 -0.138 -0.799 -3.657 -5.186 -0.660 RESID 69 (A): 3.213 -0.007 -2.261 -1.127 -3.512 0.654 RESID 70 (A): -2.248 0.105 -1.946 -2.629 -3.528 0.214 RESID 71 (A): -2.691 -0.106 -4.056 -3.454 -1.420 0.281 RESID 72 (L): -4.799 -0.267 -5.049 -1.962 -3.055 -0.193 RESID 73 (P): ----- -0.487 -2.575 -1.114 -3.156 ----- RESID 74 (G): -1.402 ----- -0.340 -2.560 ----- 0.409 RESID 75 (K): 2.032 0.004 -2.445 -2.044 -1.826 0.178 RESID 76 (C): -1.145 0.422 -3.248 -10.191 4.872 0.137 RESID 77 (G): 1.281 ----- -2.274 -1.346 ----- -0.229 RESID 78 (V): -0.331 -0.050 -3.782 -4.119 -1.584 0.667 RESID 79 (S): -4.013 -0.232 -3.892 -3.454 -2.611 -0.233 RESID 80 (I): 0.704 -0.060 -1.144 -3.262 -1.159 -0.131 RESID 81 (P): ----- 0.162 -4.597 -3.205 -4.578 ----- RESID 82 (Y): -1.831 0.183 -4.773 -5.205 -3.356 -0.976 RESID 83 (K): -4.417 -0.001 -1.745 -4.491 -1.964 -0.278 RESID 84 (I): 6.229 -0.428 -4.163 -1.164 -4.693 0.732 RESID 85 (S): 0.183 -0.288 -2.364 -3.444 -4.106 -0.994 RESID 86 (T): 1.070 -0.069 -2.182 -2.342 -3.433 0.472 RESID 87 (S): 1.485 0.041 -2.797 -2.806 -2.488 0.531 RESID 88 (T): 1.582 -0.459 7.357 -1.845 -2.048 -0.052 RESID 89 (N): 0.857 0.132 -2.549 -4.112 -3.924 0.164 RESID 90 (C): -1.750 0.048 -3.668 -6.525 10.780 -0.092 RESID 91 (N): -1.454 0.052 -2.657 -2.611 -2.421 -0.148 RESID 92 (T): -4.022 0.251 -2.958 -4.000 -2.686 -0.133 RESID 93 (V): 0.853 -0.459 -4.228 -3.977 -2.139 -0.254 RESID 94 (R): -1.125 -0.049 -3.419 -4.276 -1.695 -0.647 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 83 Average Difference: 0.059 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 98 Average Difference: 0.000 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 3.193 ppm Count: 89 Average Difference: 2.480 +/- 2.024 ppm DATA CS_STAT_INFO CA RMS: 3.580 ppm Count: 93 Average Difference: 3.066 +/- 1.859 ppm DATA CS_STAT_INFO CB RMS: 3.799 ppm Count: 88 Average Difference: 1.927 +/- 3.293 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 83 Average Difference: -0.139 +/- 0.489 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 123.580 -0.142 RESID 2 (L): HA 4.344 4.344 4.599 -0.255 RESID 2 (L): C 172.388 172.388 176.281 -3.893 RESID 2 (L): CA 52.560 52.560 54.945 -2.385 RESID 2 (L): CB 40.603 40.603 42.334 -1.731 RESID 2 (L): H 8.368 8.368 8.542 -0.174 RESID 3 (S): N 119.868 119.868 119.612 0.256 RESID 3 (S): HA 4.748 4.748 4.655 0.093 RESID 3 (S): C 173.163 173.163 175.646 -2.483 RESID 3 (S): CA 53.523 53.523 56.819 -3.296 RESID 3 (S): CB 62.412 62.412 65.309 -2.897 RESID 3 (S): H 8.550 8.550 8.316 0.234 RESID 4 (C): N 120.408 120.408 125.069 -4.661 RESID 4 (C): HA 4.586 4.586 4.278 0.308 RESID 4 (C): C 175.067 175.067 177.114 -2.047 RESID 4 (C): CA 52.166 52.166 60.596 -8.430 RESID 4 (C): CB 30.372 30.372 26.739 3.633 RESID 4 (C): H 9.222 9.222 9.084 0.138 RESID 5 (G): N 110.663 110.663 106.990 3.673 RESID 5 (G): C 174.023 174.023 175.631 -1.608 RESID 5 (G): CA 44.577 44.577 47.369 -2.792 RESID 5 (G): H 8.721 8.721 8.235 0.486 RESID 6 (T): N 118.884 118.884 116.642 2.242 RESID 6 (T): HA 4.031 4.031 4.389 -0.358 RESID 6 (T): C 172.782 172.782 176.800 -4.018 RESID 6 (T): CA 62.801 62.801 64.722 -1.921 RESID 6 (T): CB 65.896 65.896 69.230 -3.334 RESID 6 (T): H 7.676 7.676 7.856 -0.180 RESID 7 (V): N 120.789 120.789 123.644 -2.855 RESID 7 (V): HA 3.607 3.607 3.720 -0.113 RESID 7 (V): C 174.356 174.356 178.407 -4.051 RESID 7 (V): CA 63.774 63.774 65.315 -1.541 RESID 7 (V): CB 28.610 28.610 30.815 -2.205 RESID 7 (V): H 7.280 7.280 7.429 -0.149 RESID 8 (S): N 114.047 114.047 115.996 -1.949 RESID 8 (S): HA 3.858 3.858 4.071 -0.213 RESID 8 (S): C 173.948 173.948 176.171 -2.223 RESID 8 (S): CA 59.791 59.791 62.053 -2.262 RESID 8 (S): CB 59.242 59.242 62.796 -3.554 RESID 8 (S): H 8.501 8.501 7.975 0.526 RESID 9 (A): N 123.669 123.669 123.048 0.621 RESID 9 (A): HA 4.165 4.165 4.132 0.033 RESID 9 (A): C 177.740 177.740 178.853 -1.113 RESID 9 (A): CA 52.218 52.218 54.658 -2.440 RESID 9 (A): CB 15.348 15.348 18.306 -2.958 RESID 9 (A): H 7.685 7.685 7.612 0.073 RESID 10 (D): N 118.653 118.653 116.777 1.876 RESID 10 (D): HA 4.414 4.414 4.534 -0.120 RESID 10 (D): C 173.327 173.327 177.389 -4.062 RESID 10 (D): CA 53.357 53.357 56.311 -2.954 RESID 10 (D): CB 35.579 35.579 41.358 -5.779 RESID 10 (D): H 8.161 8.161 8.062 0.099 RESID 11 (L): N 115.104 115.104 120.146 -5.042 RESID 11 (L): HA 4.183 4.183 4.179 0.004 RESID 11 (L): C 175.206 175.206 177.988 -2.782 RESID 11 (L): CA 51.360 51.360 56.515 -5.155 RESID 11 (L): CB 40.185 40.185 41.858 -1.673 RESID 11 (L): H 7.731 7.731 7.682 0.049 RESID 12 (A): N 124.133 124.133 122.749 1.384 RESID 12 (A): HA 4.309 4.309 4.133 0.176 RESID 12 (A): C 174.540 174.540 176.912 -2.372 RESID 12 (A): CA 54.075 54.075 56.667 -2.592 RESID 12 (A): CB 13.256 13.256 16.407 -3.151 RESID 12 (A): H 7.481 7.481 7.790 -0.309 RESID 13 (P): HA 4.674 4.674 4.480 0.194 RESID 13 (P): C 174.824 174.824 176.628 -1.804 RESID 13 (P): CA 61.982 61.982 64.495 -2.513 RESID 13 (P): CB 28.804 28.804 31.239 -2.435 RESID 14 (C): N 114.225 114.225 117.025 -2.800 RESID 14 (C): HA 4.722 4.722 4.644 0.078 RESID 14 (C): C 172.376 172.376 176.763 -4.387 RESID 14 (C): CA 51.481 51.481 60.453 -8.973 RESID 14 (C): CB 39.508 39.508 27.565 11.943 RESID 14 (C): H 8.938 8.938 7.632 1.306 RESID 15 (V): N 122.488 122.488 122.549 -0.061 RESID 15 (V): HA 3.350 3.350 3.649 -0.299 RESID 15 (V): C 173.644 173.644 177.945 -4.301 RESID 15 (V): CA 66.608 66.608 65.799 0.809 RESID 15 (V): CB 28.692 28.692 30.737 -2.045 RESID 15 (V): H 7.767 7.767 8.209 -0.442 RESID 16 (T): N 112.169 112.169 114.657 -2.488 RESID 16 (T): HA 4.012 4.012 3.942 0.070 RESID 16 (T): C 175.021 175.021 176.358 -1.337 RESID 16 (T): CA 63.879 63.879 66.399 -2.520 RESID 16 (T): CB 65.364 65.364 68.827 -3.463 RESID 16 (T): H 8.258 8.258 7.981 0.277 RESID 17 (Y): N 124.563 124.563 121.446 3.117 RESID 17 (Y): HA 4.265 4.265 4.306 -0.041 RESID 17 (Y): C 174.326 174.326 177.858 -3.532 RESID 17 (Y): CA 58.001 58.001 60.783 -2.783 RESID 17 (Y): CB 35.252 35.252 38.361 -3.109 RESID 17 (Y): H 8.280 8.280 8.164 0.116 RESID 18 (L): N 119.213 119.213 118.665 0.548 RESID 18 (L): HA 3.630 3.630 3.851 -0.221 RESID 18 (L): C 172.858 172.858 178.045 -5.187 RESID 18 (L): CA 54.171 54.171 56.889 -2.718 RESID 18 (L): CB 38.310 38.310 41.490 -3.180 RESID 18 (L): H 8.394 8.394 8.086 0.308 RESID 19 (Q): N 114.782 114.782 114.595 0.187 RESID 19 (Q): HA 4.582 4.582 4.340 0.242 RESID 19 (Q): C 172.754 172.754 175.751 -2.997 RESID 19 (Q): CA 52.320 52.320 55.443 -3.123 RESID 19 (Q): CB 27.954 27.954 30.103 -2.149 RESID 19 (Q): H 7.319 7.319 7.492 -0.173 RESID 20 (A): N 126.473 126.473 123.781 2.692 RESID 20 (A): HA 4.494 4.494 4.557 -0.063 RESID 20 (A): C 171.072 171.072 175.450 -4.378 RESID 20 (A): CA 48.862 48.862 50.082 -1.220 RESID 20 (A): CB 15.610 15.610 18.590 -2.980 RESID 20 (A): H 7.292 7.292 7.183 0.109 RESID 21 (P): HA 4.440 4.440 4.402 0.038 RESID 21 (P): C 174.052 174.052 177.189 -3.137 RESID 21 (P): CA 59.522 59.522 61.805 -2.283 RESID 21 (P): CB 29.853 29.853 32.408 -2.555 RESID 22 (N): N 117.448 117.448 116.928 0.520 RESID 22 (N): HA 4.754 4.754 4.409 0.345 RESID 22 (N): C 173.299 173.299 175.797 -2.498 RESID 22 (N): CA 51.478 51.478 55.853 -4.375 RESID 22 (N): CB 35.291 35.291 38.087 -2.796 RESID 22 (N): H 8.466 8.466 8.645 -0.179 RESID 23 (N): N 113.171 113.171 114.580 -1.409 RESID 23 (N): HA 4.555 4.555 4.728 -0.173 RESID 23 (N): C 172.210 172.210 174.926 -2.716 RESID 23 (N): CA 50.626 50.626 52.192 -1.566 RESID 23 (N): CB 34.278 34.278 37.740 -3.462 RESID 23 (N): H 8.187 8.187 8.092 0.095 RESID 24 (A): N 122.578 122.578 124.108 -1.530 RESID 24 (A): HA 4.394 4.394 4.201 0.193 RESID 24 (A): C 173.708 173.708 176.496 -2.788 RESID 24 (A): CA 49.696 49.696 53.326 -3.630 RESID 24 (A): CB 18.288 18.288 19.600 -1.312 RESID 24 (A): H 7.381 7.381 7.517 -0.136 RESID 25 (S): N 115.237 115.237 116.251 -1.014 RESID 25 (S): HA 4.922 4.922 4.849 0.073 RESID 25 (S): C 181.107 181.107 172.234 8.873 RESID 25 (S): CA 53.033 53.033 56.089 -3.056 RESID 25 (S): CB 61.549 61.549 63.947 -2.398 RESID 25 (S): H 8.649 8.649 8.649 0.000 RESID 26 (P): HA 4.014 4.014 4.314 -0.300 RESID 26 (P): CA 57.292 57.292 62.286 -4.994 RESID 26 (P): CB 27.450 27.450 31.094 -3.644 RESID 27 (P): HA 4.881 4.881 4.799 0.082 RESID 27 (P): CA 58.500 58.500 60.941 -2.441 RESID 27 (P): CB 28.489 28.489 32.739 -4.250 RESID 28 (P): HA 4.421 4.421 4.264 0.157 RESID 28 (P): CA 64.505 64.505 66.936 -2.431 RESID 28 (P): CB 26.217 26.217 29.600 -3.383 RESID 29 (P): HA 4.477 4.477 4.289 0.188 RESID 29 (P): C 177.330 177.330 178.751 -1.421 RESID 29 (P): CA 62.883 62.883 65.602 -2.719 RESID 29 (P): CB 28.301 28.301 31.170 -2.869 RESID 30 (C): N 114.694 114.694 117.344 -2.650 RESID 30 (C): HA 4.456 4.456 4.279 0.177 RESID 30 (C): C 172.260 172.260 176.754 -4.494 RESID 30 (C): CA 55.585 55.585 61.335 -5.750 RESID 30 (C): CB 34.602 34.602 25.797 8.805 RESID 30 (C): H 7.637 7.637 7.615 0.022 RESID 31 (C): N 116.335 116.335 120.515 -4.180 RESID 31 (C): HA 4.607 4.607 4.095 0.512 RESID 31 (C): C 174.401 174.401 177.205 -2.804 RESID 31 (C): CA 51.858 51.858 62.849 -10.991 RESID 31 (C): CB 29.979 29.979 25.703 4.276 RESID 31 (C): H 7.083 7.083 7.790 -0.707 RESID 32 (A): N 121.738 121.738 121.309 0.429 RESID 32 (A): HA 4.070 4.070 3.979 0.091 RESID 32 (A): C 177.730 177.730 179.354 -1.624 RESID 32 (A): CA 52.557 52.557 55.195 -2.638 RESID 32 (A): CB 15.204 15.204 17.989 -2.785 RESID 32 (A): H 8.481 8.481 8.183 0.298 RESID 33 (G): N 108.715 108.715 106.891 1.824 RESID 33 (G): C 172.825 172.825 176.130 -3.305 RESID 33 (G): CA 44.748 44.748 47.279 -2.531 RESID 33 (G): H 7.683 7.683 7.788 -0.105 RESID 34 (V): N 121.079 121.079 121.341 -0.262 RESID 34 (V): HA 3.489 3.489 3.649 -0.160 RESID 34 (V): C 174.764 174.764 178.502 -3.738 RESID 34 (V): CA 63.930 63.930 66.160 -2.230 RESID 34 (V): CB 29.037 29.037 31.645 -2.608 RESID 34 (V): H 8.085 8.085 7.578 0.507 RESID 35 (K): N 117.845 117.845 119.174 -1.329 RESID 35 (K): HA 3.814 3.814 4.040 -0.226 RESID 35 (K): C 176.677 176.677 179.200 -2.523 RESID 35 (K): CA 57.849 57.849 59.346 -1.498 RESID 35 (K): CB 29.635 29.635 31.910 -2.275 RESID 35 (K): H 8.089 8.089 7.565 0.524 RESID 36 (K): N 120.507 120.507 120.543 -0.036 RESID 36 (K): HA 3.946 3.946 4.093 -0.147 RESID 36 (K): C 176.481 176.481 178.765 -2.284 RESID 36 (K): CA 56.889 56.889 58.231 -1.342 RESID 36 (K): CB 29.999 29.999 31.881 -1.883 RESID 36 (K): H 7.940 7.940 7.868 0.072 RESID 37 (L): N 121.929 121.929 119.805 2.124 RESID 37 (L): HA 4.012 4.012 3.953 0.059 RESID 37 (L): C 175.490 175.490 178.523 -3.033 RESID 37 (L): CA 55.567 55.567 57.603 -2.036 RESID 37 (L): CB 38.621 38.621 41.352 -2.731 RESID 37 (L): H 7.882 7.882 7.714 0.168 RESID 38 (L): N 117.061 117.061 119.877 -2.816 RESID 38 (L): HA 4.050 4.050 3.991 0.059 RESID 38 (L): C 177.275 177.275 178.557 -1.282 RESID 38 (L): CA 54.535 54.535 57.883 -3.348 RESID 38 (L): CB 38.448 38.448 41.176 -2.728 RESID 38 (L): H 7.812 7.812 7.674 0.138 RESID 39 (A): N 119.986 119.986 119.292 0.694 RESID 39 (A): HA 4.105 4.105 4.267 -0.162 RESID 39 (A): C 175.721 175.721 178.098 -2.377 RESID 39 (A): CA 50.910 50.910 52.895 -1.984 RESID 39 (A): CB 15.545 15.545 19.222 -3.677 RESID 39 (A): H 7.914 7.914 7.613 0.301 RESID 40 (A): N 118.015 118.015 121.437 -3.422 RESID 40 (A): HA 4.266 4.266 4.242 0.024 RESID 40 (A): C 174.416 174.416 177.959 -3.543 RESID 40 (A): CA 49.886 49.886 53.363 -3.477 RESID 40 (A): CB 16.330 16.330 19.247 -2.917 RESID 40 (A): H 7.302 7.302 7.566 -0.264 RESID 41 (A): N 122.389 122.389 121.004 1.385 RESID 41 (A): HA 4.605 4.605 4.254 0.351 RESID 41 (A): C 172.709 172.709 177.444 -4.735 RESID 41 (A): CA 47.917 47.917 52.088 -4.171 RESID 41 (A): CB 15.072 15.072 20.048 -4.976 RESID 41 (A): H 7.304 7.304 7.613 -0.309 RESID 42 (T): N 113.142 113.142 112.357 0.785 RESID 42 (T): HA 4.422 4.422 4.274 0.148 RESID 42 (T): C 172.086 172.086 175.060 -2.974 RESID 42 (T): CA 59.772 59.772 63.195 -3.423 RESID 42 (T): CB 66.992 66.992 68.862 -1.870 RESID 42 (T): H 8.663 8.663 8.111 0.552 RESID 43 (T): N 111.501 111.501 111.840 -0.339 RESID 43 (T): HA 4.704 4.704 4.583 0.121 RESID 43 (T): C 172.283 172.283 175.135 -2.852 RESID 43 (T): CA 56.869 56.869 59.809 -2.940 RESID 43 (T): CB 69.211 69.211 71.619 -2.408 RESID 43 (T): H 7.705 7.705 7.497 0.208 RESID 44 (T): N 119.157 119.157 114.736 4.421 RESID 44 (T): HA 3.861 3.861 4.255 -0.394 RESID 44 (T): CA 66.420 66.420 67.236 -0.816 RESID 44 (T): CB 63.702 63.702 66.758 -3.056 RESID 44 (T): H 9.305 9.305 8.295 1.010 RESID 45 (P): HA 4.345 4.345 4.243 0.102 RESID 45 (P): C 177.238 177.238 178.313 -1.075 RESID 45 (P): CA 63.192 63.192 64.989 -1.797 RESID 45 (P): CB 28.232 28.232 31.011 -2.779 RESID 46 (D): N 117.412 117.412 120.050 -2.638 RESID 46 (D): HA 4.571 4.571 4.437 0.134 RESID 46 (D): C 175.358 175.358 177.506 -2.148 RESID 46 (D): CA 54.436 54.436 56.607 -2.171 RESID 46 (D): CB 37.884 37.884 40.312 -2.428 RESID 46 (D): H 7.238 7.238 8.249 -1.011 RESID 47 (R): N 122.342 122.342 118.475 3.867 RESID 47 (R): HA 3.754 3.754 4.007 -0.253 RESID 47 (R): C 176.688 176.688 178.751 -2.063 RESID 47 (R): CA 57.351 57.351 58.896 -1.545 RESID 47 (R): CB 26.606 26.606 29.554 -2.948 RESID 47 (R): H 8.383 8.383 7.413 0.970 RESID 48 (Q): N 120.813 120.813 119.200 1.613 RESID 48 (Q): HA 3.650 3.650 4.112 -0.462 RESID 48 (Q): C 175.354 175.354 177.520 -2.166 RESID 48 (Q): CA 56.742 56.742 58.533 -1.791 RESID 48 (Q): CB 25.406 25.406 28.556 -3.150 RESID 48 (Q): H 8.176 8.176 7.779 0.397 RESID 49 (A): N 122.476 122.476 121.424 1.052 RESID 49 (A): HA 4.224 4.224 3.915 0.309 RESID 49 (A): C 177.581 177.581 178.800 -1.219 RESID 49 (A): CA 52.410 52.410 54.807 -2.397 RESID 49 (A): CB 15.305 15.305 18.175 -2.870 RESID 49 (A): H 8.079 8.079 7.641 0.438 RESID 50 (A): N 121.104 121.104 120.222 0.882 RESID 50 (A): HA 3.686 3.686 4.008 -0.322 RESID 50 (A): C 175.478 175.478 178.647 -3.169 RESID 50 (A): CA 53.344 53.344 55.058 -1.714 RESID 50 (A): CB 14.032 14.032 18.028 -3.996 RESID 50 (A): H 8.494 8.494 7.594 0.900 RESID 51 (C): N 117.063 117.063 116.471 0.592 RESID 51 (C): HA 4.091 4.091 4.207 -0.116 RESID 51 (C): C 173.692 173.692 176.573 -2.881 RESID 51 (C): CA 57.660 57.660 60.748 -3.088 RESID 51 (C): CB 34.278 34.278 25.652 8.626 RESID 51 (C): H 7.466 7.466 8.018 -0.552 RESID 52 (N): N 120.867 120.867 117.768 3.099 RESID 52 (N): HA 4.403 4.403 4.507 -0.104 RESID 52 (N): C 176.290 176.290 177.084 -0.794 RESID 52 (N): CA 54.177 54.177 56.161 -1.984 RESID 52 (N): CB 36.302 36.302 38.058 -1.756 RESID 52 (N): H 8.164 8.164 7.440 0.724 RESID 53 (C): N 119.542 119.542 119.888 -0.346 RESID 53 (C): HA 4.543 4.543 4.222 0.321 RESID 53 (C): C 175.294 175.294 176.955 -1.661 RESID 53 (C): CA 53.637 53.637 62.198 -8.561 RESID 53 (C): CB 34.302 34.302 26.049 8.254 RESID 53 (C): H 8.974 8.974 7.890 1.084 RESID 54 (L): N 124.510 124.510 118.806 5.704 RESID 54 (L): HA 3.964 3.964 3.968 -0.004 RESID 54 (L): C 175.082 175.082 179.077 -3.995 RESID 54 (L): CA 55.725 55.725 58.113 -2.388 RESID 54 (L): CB 39.035 39.035 40.820 -1.785 RESID 54 (L): H 8.794 8.794 7.915 0.879 RESID 55 (K): N 120.615 120.615 119.466 1.149 RESID 55 (K): HA 3.929 3.929 4.021 -0.092 RESID 55 (K): C 176.860 176.860 178.764 -1.904 RESID 55 (K): CA 57.089 57.089 59.664 -2.575 RESID 55 (K): CB 30.420 30.420 32.234 -1.814 RESID 55 (K): H 8.119 8.119 7.518 0.601 RESID 56 (S): N 113.653 113.653 115.937 -2.284 RESID 56 (S): HA 4.202 4.202 4.201 0.001 RESID 56 (S): C 175.009 175.009 176.522 -1.513 RESID 56 (S): CA 58.397 58.397 61.348 -2.951 RESID 56 (S): CB 60.063 60.063 62.842 -2.779 RESID 56 (S): H 7.746 7.746 7.642 0.104 RESID 57 (A): N 125.184 125.184 123.056 2.128 RESID 57 (A): HA 4.073 4.073 3.963 0.110 RESID 57 (A): C 177.735 177.735 179.179 -1.444 RESID 57 (A): CA 52.222 52.222 54.688 -2.466 RESID 57 (A): CB 14.710 14.710 18.338 -3.628 RESID 57 (A): H 8.370 8.370 7.819 0.551 RESID 58 (A): N 119.288 119.288 119.942 -0.654 RESID 58 (A): HA 3.873 3.873 4.136 -0.263 RESID 58 (A): C 176.201 176.201 180.095 -3.894 RESID 58 (A): CA 52.154 52.154 54.616 -2.462 RESID 58 (A): CB 13.944 13.944 18.228 -4.284 RESID 58 (A): H 8.355 8.355 7.618 0.737 RESID 59 (G): N 101.896 101.896 105.179 -3.283 RESID 59 (G): C 171.619 171.619 175.499 -3.880 RESID 59 (G): CA 43.245 43.245 46.292 -3.047 RESID 59 (G): H 7.613 7.613 8.055 -0.442 RESID 60 (S): N 114.297 114.297 114.991 -0.694 RESID 60 (S): HA 4.548 4.548 4.477 0.071 RESID 60 (S): C 171.232 171.232 174.593 -3.361 RESID 60 (S): CA 55.817 55.817 58.043 -2.226 RESID 60 (S): CB 61.793 61.793 63.880 -2.087 RESID 60 (S): H 7.570 7.570 7.408 0.162 RESID 61 (I): N 125.096 125.096 125.678 -0.582 RESID 61 (I): HA 4.272 4.272 4.208 0.064 RESID 61 (I): C 170.966 170.966 174.482 -3.516 RESID 61 (I): CA 56.364 56.364 59.410 -3.046 RESID 61 (I): CB 36.307 36.307 38.162 -1.855 RESID 61 (I): H 7.222 7.222 7.475 -0.253 RESID 62 (P): HA 4.317 4.317 4.478 -0.161 RESID 62 (P): C 173.935 173.935 176.259 -2.324 RESID 62 (P): CA 60.634 60.634 63.273 -2.639 RESID 62 (P): CB 29.399 29.399 31.819 -2.420 RESID 63 (K): N 115.837 115.837 117.382 -1.545 RESID 63 (K): HA 3.916 3.916 3.833 0.083 RESID 63 (K): C 172.800 172.800 176.427 -3.627 RESID 63 (K): CA 53.303 53.303 56.807 -3.504 RESID 63 (K): CB 26.973 26.973 30.122 -3.149 RESID 63 (K): H 8.584 8.584 8.495 0.089 RESID 64 (L): N 118.672 118.672 119.511 -0.839 RESID 64 (L): HA 3.625 3.625 4.041 -0.416 RESID 64 (L): C 173.690 173.690 176.473 -2.783 RESID 64 (L): CA 53.929 53.929 55.813 -1.884 RESID 64 (L): CB 39.878 39.878 42.396 -2.518 RESID 64 (L): H 7.116 7.116 7.440 -0.324 RESID 65 (N): N 125.562 125.562 125.269 0.293 RESID 65 (N): HA 4.879 4.879 4.939 -0.060 RESID 65 (N): C 174.338 174.338 176.013 -1.675 RESID 65 (N): CA 48.862 48.862 51.785 -2.923 RESID 65 (N): CB 34.238 34.238 38.765 -4.527 RESID 65 (N): H 9.348 9.348 8.171 1.177 RESID 66 (T): N 118.448 118.448 117.717 0.731 RESID 66 (T): HA 3.840 3.840 3.916 -0.076 RESID 66 (T): C 174.820 174.820 176.186 -1.366 RESID 66 (T): CA 62.576 62.576 65.430 -2.854 RESID 66 (T): CB 65.348 65.348 68.779 -3.431 RESID 66 (T): H 8.735 8.735 8.256 0.479 RESID 67 (N): N 121.545 121.545 118.673 2.872 RESID 67 (N): HA 4.460 4.460 4.447 0.013 RESID 67 (N): C 174.825 174.825 177.672 -2.847 RESID 67 (N): CA 53.781 53.781 56.060 -2.279 RESID 67 (N): CB 35.495 35.495 38.598 -3.103 RESID 67 (N): H 8.229 8.229 8.312 -0.083 RESID 68 (N): N 122.399 122.399 118.111 4.288 RESID 68 (N): HA 4.463 4.463 4.471 -0.008 RESID 68 (N): C 175.357 175.357 176.582 -1.225 RESID 68 (N): CA 52.009 52.009 55.730 -3.721 RESID 68 (N): CB 32.853 32.853 38.075 -5.222 RESID 68 (N): H 7.153 7.153 7.989 -0.836 RESID 69 (A): N 123.588 123.588 119.530 4.058 RESID 69 (A): HA 3.930 3.930 4.179 -0.249 RESID 69 (A): C 175.919 175.919 178.152 -2.233 RESID 69 (A): CA 53.087 53.087 54.102 -1.015 RESID 69 (A): CB 14.867 14.867 18.433 -3.566 RESID 69 (A): H 7.942 7.942 7.440 0.502 RESID 70 (A): N 117.736 117.736 119.876 -2.140 RESID 70 (A): HA 4.250 4.250 4.214 0.036 RESID 70 (A): C 176.704 176.704 178.627 -1.923 RESID 70 (A): CA 51.706 51.706 54.311 -2.605 RESID 70 (A): CB 15.507 15.507 19.401 -3.894 RESID 70 (A): H 7.574 7.574 7.415 0.159 RESID 71 (A): N 117.858 117.858 121.028 -3.170 RESID 71 (A): HA 4.321 4.321 4.415 -0.094 RESID 71 (A): C 175.190 175.190 179.217 -4.027 RESID 71 (A): CA 50.142 50.142 53.841 -3.699 RESID 71 (A): CB 16.908 16.908 18.416 -1.508 RESID 71 (A): H 7.676 7.676 7.435 0.241 RESID 72 (L): N 117.566 117.566 121.847 -4.281 RESID 72 (L): HA 4.097 4.097 3.976 0.121 RESID 72 (L): C 170.406 170.406 175.471 -5.065 RESID 72 (L): CA 57.688 57.688 59.558 -1.870 RESID 72 (L): CB 36.632 36.632 39.469 -2.837 RESID 72 (L): H 7.494 7.494 7.915 -0.421 RESID 73 (P): HA 3.793 3.793 4.324 -0.531 RESID 73 (P): C 176.416 176.416 179.134 -2.718 RESID 73 (P): CA 64.431 64.431 65.473 -1.042 RESID 73 (P): CB 27.928 27.928 30.928 -3.000 RESID 74 (G): N 106.170 106.170 107.493 -1.323 RESID 74 (G): C 176.081 176.081 176.371 -0.290 RESID 74 (G): CA 44.577 44.577 47.090 -2.513 RESID 74 (G): H 8.374 8.374 7.864 0.510 RESID 75 (K): N 121.379 121.379 119.865 1.514 RESID 75 (K): HA 4.162 4.162 4.072 0.090 RESID 75 (K): C 175.735 175.735 178.095 -2.360 RESID 75 (K): CA 56.053 56.053 58.705 -2.652 RESID 75 (K): CB 30.087 30.087 31.860 -1.773 RESID 75 (K): H 8.417 8.417 8.458 -0.041 RESID 76 (C): N 115.021 115.021 114.524 0.497 RESID 76 (C): HA 4.895 4.895 4.495 0.400 RESID 76 (C): C 172.300 172.300 175.572 -3.272 RESID 76 (C): CA 49.730 49.730 59.649 -9.919 RESID 76 (C): CB 32.817 32.817 27.152 5.665 RESID 76 (C): H 7.756 7.756 8.048 -0.292 RESID 77 (G): N 109.352 109.352 107.347 2.005 RESID 77 (G): C 171.753 171.753 174.205 -2.452 RESID 77 (G): CA 43.794 43.794 45.199 -1.405 RESID 77 (G): H 7.894 7.894 7.781 0.113 RESID 78 (V): N 115.528 115.528 116.734 -1.206 RESID 78 (V): HA 4.491 4.491 4.439 0.052 RESID 78 (V): C 171.256 171.256 174.643 -3.387 RESID 78 (V): CA 56.800 56.800 60.994 -4.194 RESID 78 (V): CB 31.741 31.741 32.633 -0.891 RESID 78 (V): H 8.137 8.137 7.459 0.678 RESID 79 (S): N 116.418 116.418 120.659 -4.241 RESID 79 (S): HA 4.583 4.583 4.632 -0.049 RESID 79 (S): C 170.681 170.681 174.459 -3.778 RESID 79 (S): CA 54.258 54.258 57.334 -3.076 RESID 79 (S): CB 61.468 61.468 64.052 -2.584 RESID 79 (S): H 8.124 8.124 8.258 -0.134 RESID 80 (I): N 120.257 120.257 124.085 -3.828 RESID 80 (I): HA 4.639 4.639 4.501 0.138 RESID 80 (I): C 172.830 172.830 174.564 -1.734 RESID 80 (I): CA 55.333 55.333 57.349 -2.016 RESID 80 (I): CB 38.093 38.093 37.300 0.793 RESID 80 (I): H 8.089 8.089 8.317 -0.228 RESID 81 (P): HA 4.547 4.547 4.327 0.220 RESID 81 (P): C 171.325 171.325 175.972 -4.647 RESID 81 (P): CA 60.903 60.903 64.198 -3.296 RESID 81 (P): CB 27.693 27.693 32.506 -4.813 RESID 82 (Y): N 115.259 115.259 117.026 -1.767 RESID 82 (Y): HA 4.732 4.732 4.825 -0.093 RESID 82 (Y): C 170.187 170.187 174.163 -3.976 RESID 82 (Y): CA 51.930 51.930 55.186 -3.256 RESID 82 (Y): CB 37.275 37.275 39.453 -2.178 RESID 82 (Y): H 6.642 6.642 7.014 -0.372 RESID 83 (K): N 116.992 116.992 119.755 -2.763 RESID 83 (K): HA 4.464 4.464 4.631 -0.167 RESID 83 (K): C 174.342 174.342 175.785 -1.443 RESID 83 (K): CA 51.653 51.653 54.983 -3.330 RESID 83 (K): CB 31.513 31.513 34.837 -3.324 RESID 83 (K): H 8.301 8.301 8.410 -0.109 RESID 84 (I): N 126.906 126.906 123.878 3.028 RESID 84 (I): HA 3.913 3.913 4.280 -0.367 RESID 84 (I): C 170.945 170.945 175.049 -4.104 RESID 84 (I): CA 59.761 59.761 61.537 -1.776 RESID 84 (I): CB 33.534 33.534 36.981 -3.447 RESID 84 (I): H 9.304 9.304 8.568 0.736 RESID 85 (S): N 120.246 120.246 120.652 -0.406 RESID 85 (S): HA 4.563 4.563 4.882 -0.319 RESID 85 (S): C 171.695 171.695 174.986 -3.291 RESID 85 (S): CA 53.394 53.394 57.574 -4.180 RESID 85 (S): CB 61.638 61.638 66.635 -4.997 RESID 85 (S): H 7.256 7.256 7.988 -0.732 RESID 86 (T): N 115.458 115.458 114.869 0.589 RESID 86 (T): HA 4.147 4.147 4.121 0.026 RESID 86 (T): C 172.663 172.663 175.121 -2.458 RESID 86 (T): CA 61.527 61.527 64.061 -2.534 RESID 86 (T): CB 65.858 65.858 68.909 -3.050 RESID 86 (T): H 8.819 8.819 8.529 0.290 RESID 87 (S): N 114.029 114.029 114.481 -0.452 RESID 87 (S): HA 4.524 4.524 4.418 0.106 RESID 87 (S): C 172.010 172.010 175.003 -2.993 RESID 87 (S): CA 55.408 55.408 58.794 -3.386 RESID 87 (S): CB 61.144 61.144 63.538 -2.394 RESID 87 (S): H 8.239 8.239 7.848 0.391 RESID 88 (T): N 120.831 120.831 120.176 0.655 RESID 88 (T): HA 3.808 3.808 4.281 -0.473 RESID 88 (T): C 181.273 181.273 174.118 7.155 RESID 88 (T): CA 61.409 61.409 63.695 -2.286 RESID 88 (T): CB 67.556 67.556 69.623 -2.067 RESID 88 (T): H 7.142 7.142 7.297 -0.155 RESID 89 (N): N 124.818 124.818 124.979 -0.161 RESID 89 (N): HA 4.819 4.819 4.757 0.062 RESID 89 (N): C 173.325 173.325 175.952 -2.627 RESID 89 (N): CA 48.483 48.483 52.106 -3.623 RESID 89 (N): CB 34.958 34.958 37.566 -2.608 RESID 89 (N): H 8.754 8.754 8.661 0.093 RESID 90 (C): N 123.361 123.361 122.600 0.761 RESID 90 (C): HA 4.174 4.174 3.928 0.246 RESID 90 (C): C 172.573 172.573 176.086 -3.513 RESID 90 (C): CA 54.158 54.158 61.033 -6.875 RESID 90 (C): CB 36.687 36.687 26.271 10.416 RESID 90 (C): H 8.790 8.790 8.244 0.546 RESID 91 (N): N 115.199 115.199 116.745 -1.546 RESID 91 (N): HA 4.578 4.578 4.513 0.065 RESID 91 (N): C 173.584 173.584 176.218 -2.634 RESID 91 (N): CA 52.264 52.264 55.057 -2.793 RESID 91 (N): CB 35.690 35.690 38.627 -2.937 RESID 91 (N): H 8.320 8.320 8.059 0.261 RESID 92 (T): N 107.497 107.497 110.235 -2.738 RESID 92 (T): HA 4.388 4.388 4.359 0.029 RESID 92 (T): C 171.702 171.702 174.832 -3.130 RESID 92 (T): CA 58.280 58.280 61.358 -3.078 RESID 92 (T): CB 66.107 66.107 69.016 -2.909 RESID 92 (T): H 7.338 7.338 7.707 -0.369 RESID 93 (V): N 123.151 123.151 121.840 1.311 RESID 93 (V): HA 3.667 3.667 4.078 -0.411 RESID 93 (V): C 172.207 172.207 176.030 -3.823 RESID 93 (V): CA 59.846 59.846 61.138 -1.292 RESID 93 (V): CB 29.999 29.999 33.028 -3.029 RESID 93 (V): H 6.806 6.806 7.521 -0.715 RESID 94 (R): N 127.129 127.129 124.864 2.265 RESID 94 (R): HA 4.339 4.339 3.948 0.391 RESID 94 (R): C 171.859 171.859 176.319 -4.460 RESID 94 (R): CA 52.395 52.395 55.626 -3.231 RESID 94 (R): CB 26.973 26.973 31.024 -4.051 RESID 94 (R): H 8.201 8.201 8.404 -0.203 N HA C CA CB H RESID 3 (S): 0.256 0.093 -2.483 -3.296 -2.897 0.234 RESID 4 (C): -4.661 0.308 -2.047 -8.430 3.633 0.138 RESID 5 (G): 3.673 ----- -1.608 -2.792 ----- 0.486 RESID 6 (T): 2.242 -0.358 -4.018 -1.921 -3.334 -0.180 RESID 7 (V): -2.855 -0.113 -4.051 -1.541 -2.205 -0.149 RESID 8 (S): -1.949 -0.213 -2.223 -2.262 -3.554 0.526 RESID 9 (A): 0.621 0.033 -1.113 -2.440 -2.958 0.073 RESID 10 (D): 1.876 -0.120 -4.062 -2.954 -5.779 0.099 RESID 11 (L): -5.042 0.004 -2.782 -5.155 -1.673 0.049 RESID 12 (A): 1.384 0.176 -2.372 -2.592 -3.151 -0.309 RESID 13 (P): ----- 0.194 -1.804 -2.513 -2.435 ----- RESID 14 (C): -2.800 0.078 -4.387 -8.973 11.943 1.306 RESID 15 (V): -0.061 -0.299 -4.301 0.809 -2.045 -0.442 RESID 16 (T): -2.488 0.070 -1.337 -2.520 -3.463 0.277 RESID 17 (Y): 3.117 -0.041 -3.532 -2.783 -3.109 0.116 RESID 18 (L): 0.548 -0.221 -5.187 -2.718 -3.180 0.308 RESID 19 (Q): 0.187 0.242 -2.997 -3.123 -2.149 -0.173 RESID 20 (A): 2.692 -0.063 -4.378 -1.220 -2.980 0.109 RESID 21 (P): ----- 0.038 -3.137 -2.283 -2.555 ----- RESID 22 (N): 0.520 0.345 -2.498 -4.375 -2.796 -0.179 RESID 23 (N): -1.409 -0.173 -2.716 -1.566 -3.462 0.095 RESID 24 (A): -1.530 0.193 -2.788 -3.630 -1.312 -0.136 RESID 25 (S): -1.014 0.073 8.873 -3.056 -2.398 0.000 RESID 26 (P): ----- -0.300 ----- -4.994 -3.644 ----- RESID 27 (P): ----- 0.082 ----- -2.441 -4.250 ----- RESID 28 (P): ----- 0.157 ----- -2.431 -3.383 ----- RESID 29 (P): ----- 0.188 -1.421 -2.719 -2.869 ----- RESID 30 (C): -2.650 0.177 -4.494 -5.750 8.805 0.022 RESID 31 (C): -4.180 0.512 -2.804 -10.991 4.276 -0.707 RESID 32 (A): 0.429 0.091 -1.624 -2.638 -2.785 0.298 RESID 33 (G): 1.824 ----- -3.305 -2.531 ----- -0.105 RESID 34 (V): -0.262 -0.160 -3.738 -2.230 -2.608 0.507 RESID 35 (K): -1.329 -0.226 -2.523 -1.498 -2.275 0.524 RESID 36 (K): -0.036 -0.147 -2.284 -1.342 -1.883 0.072 RESID 37 (L): 2.124 0.059 -3.033 -2.036 -2.731 0.168 RESID 38 (L): -2.816 0.059 -1.282 -3.348 -2.728 0.138 RESID 39 (A): 0.694 -0.162 -2.377 -1.984 -3.677 0.301 RESID 40 (A): -3.422 0.024 -3.543 -3.477 -2.917 -0.264 RESID 41 (A): 1.385 0.351 -4.735 -4.171 -4.976 -0.309 RESID 42 (T): 0.785 0.148 -2.974 -3.423 -1.870 0.552 RESID 43 (T): -0.339 0.121 -2.852 -2.940 -2.408 0.208 RESID 44 (T): 4.421 -0.394 ----- -0.816 -3.056 1.010 RESID 45 (P): ----- 0.102 -1.075 -1.797 -2.779 ----- RESID 46 (D): -2.638 0.134 -2.148 -2.171 -2.428 -1.011 RESID 47 (R): 3.867 -0.253 -2.063 -1.545 -2.948 0.970 RESID 48 (Q): 1.613 -0.462 -2.166 -1.791 -3.150 0.397 RESID 49 (A): 1.052 0.309 -1.219 -2.397 -2.870 0.438 RESID 50 (A): 0.882 -0.322 -3.169 -1.714 -3.996 0.900 RESID 51 (C): 0.592 -0.116 -2.881 -3.088 8.626 -0.552 RESID 52 (N): 3.099 -0.104 -0.794 -1.984 -1.756 0.724 RESID 53 (C): -0.346 0.321 -1.661 -8.561 8.254 1.084 RESID 54 (L): 5.704 -0.004 -3.995 -2.388 -1.785 0.879 RESID 55 (K): 1.149 -0.092 -1.904 -2.575 -1.814 0.601 RESID 56 (S): -2.284 0.001 -1.513 -2.951 -2.779 0.104 RESID 57 (A): 2.128 0.110 -1.444 -2.466 -3.628 0.551 RESID 58 (A): -0.654 -0.263 -3.894 -2.462 -4.284 0.737 RESID 59 (G): -3.283 ----- -3.880 -3.047 ----- -0.442 RESID 60 (S): -0.694 0.071 -3.361 -2.226 -2.087 0.162 RESID 61 (I): -0.582 0.064 -3.516 -3.046 -1.855 -0.253 RESID 62 (P): ----- -0.161 -2.324 -2.639 -2.420 ----- RESID 63 (K): -1.545 0.083 -3.627 -3.504 -3.149 0.089 RESID 64 (L): -0.839 -0.416 -2.783 -1.884 -2.518 -0.324 RESID 65 (N): 0.293 -0.060 -1.675 -2.923 -4.527 1.177 RESID 66 (T): 0.731 -0.076 -1.366 -2.854 -3.431 0.479 RESID 67 (N): 2.872 0.013 -2.847 -2.279 -3.103 -0.083 RESID 68 (N): 4.288 -0.008 -1.225 -3.721 -5.222 -0.836 RESID 69 (A): 4.058 -0.249 -2.233 -1.015 -3.566 0.502 RESID 70 (A): -2.140 0.036 -1.923 -2.605 -3.894 0.159 RESID 71 (A): -3.170 -0.094 -4.027 -3.699 -1.508 0.241 RESID 72 (L): -4.281 0.121 -5.065 -1.870 -2.837 -0.421 RESID 73 (P): ----- -0.531 -2.718 -1.042 -3.000 ----- RESID 74 (G): -1.323 ----- -0.290 -2.513 ----- 0.510 RESID 75 (K): 1.514 0.090 -2.360 -2.652 -1.773 -0.041 RESID 76 (C): 0.497 0.400 -3.272 -9.919 5.665 -0.292 RESID 77 (G): 2.005 ----- -2.452 -1.405 ----- 0.113 RESID 78 (V): -1.206 0.052 -3.387 -4.194 -0.891 0.678 RESID 79 (S): -4.241 -0.049 -3.778 -3.076 -2.584 -0.134 RESID 80 (I): -3.828 0.138 -1.734 -2.016 0.793 -0.228 RESID 81 (P): ----- 0.220 -4.647 -3.296 -4.813 ----- RESID 82 (Y): -1.767 -0.093 -3.976 -3.256 -2.178 -0.372 RESID 83 (K): -2.763 -0.167 -1.443 -3.330 -3.324 -0.109 RESID 84 (I): 3.028 -0.367 -4.104 -1.776 -3.447 0.736 RESID 85 (S): -0.406 -0.319 -3.291 -4.180 -4.997 -0.732 RESID 86 (T): 0.589 0.026 -2.458 -2.534 -3.050 0.290 RESID 87 (S): -0.452 0.106 -2.993 -3.386 -2.394 0.391 RESID 88 (T): 0.655 -0.473 7.155 -2.286 -2.067 -0.155 RESID 89 (N): -0.161 0.062 -2.627 -3.623 -2.608 0.093 RESID 90 (C): 0.761 0.246 -3.513 -6.875 10.416 0.546 RESID 91 (N): -1.546 0.065 -2.634 -2.793 -2.937 0.261 RESID 92 (T): -2.738 0.029 -3.130 -3.078 -2.909 -0.369 RESID 93 (V): 1.311 -0.411 -3.823 -1.292 -3.029 -0.715 RESID 94 (R): 2.265 0.391 -4.460 -3.231 -4.051 -0.203 DATA CS_STAT_INFO N RMS: 2.328 ppm Count: 83 Average Difference: 0.098 +/- 2.340 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 98 Average Difference: -0.016 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 3.222 ppm Count: 89 Average Difference: 2.579 +/- 1.942 ppm DATA CS_STAT_INFO CA RMS: 3.555 ppm Count: 93 Average Difference: 3.037 +/- 1.859 ppm DATA CS_STAT_INFO CB RMS: 3.815 ppm Count: 88 Average Difference: 1.923 +/- 3.314 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 83 Average Difference: -0.133 +/- 0.470 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 122.287 1.151 RESID 2 (L): HA 4.344 4.344 4.632 -0.288 RESID 2 (L): C 172.388 172.388 175.067 -2.679 RESID 2 (L): CA 52.560 52.560 55.150 -2.590 RESID 2 (L): CB 40.603 40.603 44.729 -4.126 RESID 2 (L): H 8.368 8.368 8.206 0.162 RESID 3 (S): N 119.868 119.868 117.018 2.850 RESID 3 (S): HA 4.748 4.748 4.693 0.055 RESID 3 (S): C 173.163 173.163 175.680 -2.517 RESID 3 (S): CA 53.523 53.523 57.571 -4.048 RESID 3 (S): CB 62.412 62.412 64.977 -2.565 RESID 3 (S): H 8.550 8.550 8.373 0.177 RESID 4 (C): N 120.408 120.408 126.434 -6.026 RESID 4 (C): HA 4.586 4.586 4.277 0.309 RESID 4 (C): C 175.067 175.067 177.001 -1.934 RESID 4 (C): CA 52.166 52.166 60.607 -8.441 RESID 4 (C): CB 30.372 30.372 27.087 3.285 RESID 4 (C): H 9.222 9.222 8.948 0.274 RESID 5 (G): N 110.663 110.663 106.481 4.182 RESID 5 (G): C 174.023 174.023 175.304 -1.281 RESID 5 (G): CA 44.577 44.577 47.047 -2.470 RESID 5 (G): H 8.721 8.721 8.486 0.235 RESID 6 (T): N 118.884 118.884 115.044 3.840 RESID 6 (T): HA 4.031 4.031 4.505 -0.474 RESID 6 (T): C 172.782 172.782 176.640 -3.858 RESID 6 (T): CA 62.801 62.801 63.273 -0.472 RESID 6 (T): CB 65.896 65.896 69.528 -3.632 RESID 6 (T): H 7.676 7.676 7.731 -0.055 RESID 7 (V): N 120.789 120.789 123.701 -2.912 RESID 7 (V): HA 3.607 3.607 3.688 -0.081 RESID 7 (V): C 174.356 174.356 177.513 -3.157 RESID 7 (V): CA 63.774 63.774 66.362 -2.588 RESID 7 (V): CB 28.610 28.610 30.930 -2.320 RESID 7 (V): H 7.280 7.280 7.643 -0.363 RESID 8 (S): N 114.047 114.047 115.327 -1.280 RESID 8 (S): HA 3.858 3.858 4.148 -0.290 RESID 8 (S): C 173.948 173.948 175.270 -1.322 RESID 8 (S): CA 59.791 59.791 60.629 -0.838 RESID 8 (S): CB 59.242 59.242 62.658 -3.416 RESID 8 (S): H 8.501 8.501 7.931 0.570 RESID 9 (A): N 123.669 123.669 122.809 0.860 RESID 9 (A): HA 4.165 4.165 4.064 0.101 RESID 9 (A): C 177.740 177.740 178.650 -0.910 RESID 9 (A): CA 52.218 52.218 54.314 -2.096 RESID 9 (A): CB 15.348 15.348 18.426 -3.078 RESID 9 (A): H 7.685 7.685 7.459 0.226 RESID 10 (D): N 118.653 118.653 115.724 2.929 RESID 10 (D): HA 4.414 4.414 4.470 -0.056 RESID 10 (D): C 173.327 173.327 177.670 -4.343 RESID 10 (D): CA 53.357 53.357 56.286 -2.929 RESID 10 (D): CB 35.579 35.579 41.451 -5.872 RESID 10 (D): H 8.161 8.161 7.933 0.228 RESID 11 (L): N 115.104 115.104 116.647 -1.543 RESID 11 (L): HA 4.183 4.183 4.491 -0.308 RESID 11 (L): C 175.206 175.206 177.996 -2.790 RESID 11 (L): CA 51.360 51.360 56.370 -5.010 RESID 11 (L): CB 40.185 40.185 41.606 -1.421 RESID 11 (L): H 7.731 7.731 7.467 0.264 RESID 12 (A): N 124.133 124.133 123.807 0.326 RESID 12 (A): HA 4.309 4.309 4.103 0.206 RESID 12 (A): C 174.540 174.540 177.857 -3.317 RESID 12 (A): CA 54.075 54.075 56.544 -2.469 RESID 12 (A): CB 13.256 13.256 16.227 -2.971 RESID 12 (A): H 7.481 7.481 7.862 -0.381 RESID 13 (P): HA 4.674 4.674 4.491 0.183 RESID 13 (P): C 174.824 174.824 176.731 -1.907 RESID 13 (P): CA 61.982 61.982 64.563 -2.581 RESID 13 (P): CB 28.804 28.804 31.174 -2.370 RESID 14 (C): N 114.225 114.225 116.700 -2.475 RESID 14 (C): HA 4.722 4.722 4.720 0.002 RESID 14 (C): C 172.376 172.376 176.594 -4.218 RESID 14 (C): CA 51.481 51.481 59.960 -8.479 RESID 14 (C): CB 39.508 39.508 26.974 12.534 RESID 14 (C): H 8.938 8.938 7.646 1.292 RESID 15 (V): N 122.488 122.488 122.637 -0.149 RESID 15 (V): HA 3.350 3.350 3.570 -0.220 RESID 15 (V): C 173.644 173.644 177.526 -3.882 RESID 15 (V): CA 66.608 66.608 67.729 -1.121 RESID 15 (V): CB 28.692 28.692 31.423 -2.731 RESID 15 (V): H 7.767 7.767 7.804 -0.037 RESID 16 (T): N 112.169 112.169 113.984 -1.815 RESID 16 (T): HA 4.012 4.012 3.871 0.141 RESID 16 (T): C 175.021 175.021 176.022 -1.001 RESID 16 (T): CA 63.879 63.879 66.181 -2.302 RESID 16 (T): CB 65.364 65.364 68.923 -3.559 RESID 16 (T): H 8.258 8.258 8.317 -0.059 RESID 17 (Y): N 124.563 124.563 120.928 3.635 RESID 17 (Y): HA 4.265 4.265 4.224 0.041 RESID 17 (Y): C 174.326 174.326 177.744 -3.418 RESID 17 (Y): CA 58.001 58.001 60.636 -2.635 RESID 17 (Y): CB 35.252 35.252 38.041 -2.789 RESID 17 (Y): H 8.280 8.280 8.077 0.203 RESID 18 (L): N 119.213 119.213 119.285 -0.072 RESID 18 (L): HA 3.630 3.630 3.618 0.012 RESID 18 (L): C 172.858 172.858 178.948 -6.090 RESID 18 (L): CA 54.171 54.171 56.995 -2.824 RESID 18 (L): CB 38.310 38.310 41.625 -3.315 RESID 18 (L): H 8.394 8.394 8.055 0.339 RESID 19 (Q): N 114.782 114.782 115.038 -0.256 RESID 19 (Q): HA 4.582 4.582 4.244 0.338 RESID 19 (Q): C 172.754 172.754 175.927 -3.173 RESID 19 (Q): CA 52.320 52.320 55.130 -2.810 RESID 19 (Q): CB 27.954 27.954 28.045 -0.091 RESID 19 (Q): H 7.319 7.319 7.834 -0.515 RESID 20 (A): N 126.473 126.473 122.926 3.547 RESID 20 (A): HA 4.494 4.494 4.514 -0.020 RESID 20 (A): C 171.072 171.072 176.012 -4.940 RESID 20 (A): CA 48.862 48.862 50.025 -1.163 RESID 20 (A): CB 15.610 15.610 18.533 -2.923 RESID 20 (A): H 7.292 7.292 7.089 0.203 RESID 21 (P): HA 4.440 4.440 4.409 0.031 RESID 21 (P): C 174.052 174.052 177.160 -3.108 RESID 21 (P): CA 59.522 59.522 61.758 -2.236 RESID 21 (P): CB 29.853 29.853 32.369 -2.516 RESID 22 (N): N 117.448 117.448 116.500 0.948 RESID 22 (N): HA 4.754 4.754 4.431 0.323 RESID 22 (N): C 173.299 173.299 175.587 -2.288 RESID 22 (N): CA 51.478 51.478 54.875 -3.397 RESID 22 (N): CB 35.291 35.291 38.166 -2.875 RESID 22 (N): H 8.466 8.466 8.627 -0.161 RESID 23 (N): N 113.171 113.171 116.820 -3.649 RESID 23 (N): HA 4.555 4.555 4.734 -0.179 RESID 23 (N): C 172.210 172.210 174.470 -2.260 RESID 23 (N): CA 50.626 50.626 52.707 -2.081 RESID 23 (N): CB 34.278 34.278 37.548 -3.270 RESID 23 (N): H 8.187 8.187 8.084 0.103 RESID 24 (A): N 122.578 122.578 122.808 -0.230 RESID 24 (A): HA 4.394 4.394 4.542 -0.148 RESID 24 (A): C 173.708 173.708 176.397 -2.689 RESID 24 (A): CA 49.696 49.696 52.315 -2.619 RESID 24 (A): CB 18.288 18.288 20.098 -1.810 RESID 24 (A): H 7.381 7.381 7.495 -0.114 RESID 25 (S): N 115.237 115.237 117.009 -1.772 RESID 25 (S): HA 4.922 4.922 4.690 0.232 RESID 25 (S): C 181.107 181.107 171.902 9.205 RESID 25 (S): CA 53.033 53.033 54.931 -1.898 RESID 25 (S): CB 61.549 61.549 65.507 -3.958 RESID 25 (S): H 8.649 8.649 8.482 0.167 RESID 26 (P): HA 4.014 4.014 4.198 -0.184 RESID 26 (P): CA 57.292 57.292 60.995 -3.704 RESID 26 (P): CB 27.450 27.450 30.725 -3.275 RESID 27 (P): HA 4.881 4.881 4.498 0.383 RESID 27 (P): CA 58.500 58.500 61.550 -3.050 RESID 27 (P): CB 28.489 28.489 30.785 -2.296 RESID 28 (P): HA 4.421 4.421 4.197 0.224 RESID 28 (P): CA 64.505 64.505 67.121 -2.616 RESID 28 (P): CB 26.217 26.217 29.303 -3.086 RESID 29 (P): HA 4.477 4.477 4.312 0.165 RESID 29 (P): C 177.330 177.330 178.892 -1.562 RESID 29 (P): CA 62.883 62.883 65.573 -2.690 RESID 29 (P): CB 28.301 28.301 31.002 -2.700 RESID 30 (C): N 114.694 114.694 117.980 -3.286 RESID 30 (C): HA 4.456 4.456 4.293 0.163 RESID 30 (C): C 172.260 172.260 177.074 -4.814 RESID 30 (C): CA 55.585 55.585 61.264 -5.679 RESID 30 (C): CB 34.602 34.602 25.661 8.941 RESID 30 (C): H 7.637 7.637 7.689 -0.052 RESID 31 (C): N 116.335 116.335 120.376 -4.041 RESID 31 (C): HA 4.607 4.607 4.101 0.506 RESID 31 (C): C 174.401 174.401 177.255 -2.854 RESID 31 (C): CA 51.858 51.858 63.063 -11.205 RESID 31 (C): CB 29.979 29.979 25.811 4.168 RESID 31 (C): H 7.083 7.083 8.322 -1.239 RESID 32 (A): N 121.738 121.738 121.210 0.528 RESID 32 (A): HA 4.070 4.070 3.981 0.089 RESID 32 (A): C 177.730 177.730 179.353 -1.623 RESID 32 (A): CA 52.557 52.557 55.133 -2.576 RESID 32 (A): CB 15.204 15.204 18.034 -2.830 RESID 32 (A): H 8.481 8.481 8.210 0.271 RESID 33 (G): N 108.715 108.715 106.924 1.791 RESID 33 (G): C 172.825 172.825 176.134 -3.309 RESID 33 (G): CA 44.748 44.748 47.053 -2.305 RESID 33 (G): H 7.683 7.683 7.671 0.012 RESID 34 (V): N 121.079 121.079 121.199 -0.120 RESID 34 (V): HA 3.489 3.489 3.565 -0.076 RESID 34 (V): C 174.764 174.764 178.491 -3.727 RESID 34 (V): CA 63.930 63.930 65.787 -1.857 RESID 34 (V): CB 29.037 29.037 31.664 -2.627 RESID 34 (V): H 8.085 8.085 7.533 0.552 RESID 35 (K): N 117.845 117.845 119.018 -1.173 RESID 35 (K): HA 3.814 3.814 4.055 -0.241 RESID 35 (K): C 176.677 176.677 178.685 -2.008 RESID 35 (K): CA 57.849 57.849 59.107 -1.258 RESID 35 (K): CB 29.635 29.635 31.894 -2.259 RESID 35 (K): H 8.089 8.089 7.639 0.450 RESID 36 (K): N 120.507 120.507 120.691 -0.184 RESID 36 (K): HA 3.946 3.946 4.018 -0.072 RESID 36 (K): C 176.481 176.481 178.036 -1.555 RESID 36 (K): CA 56.889 56.889 58.964 -2.075 RESID 36 (K): CB 29.999 29.999 32.329 -2.330 RESID 36 (K): H 7.940 7.940 7.886 0.054 RESID 37 (L): N 121.929 121.929 120.532 1.397 RESID 37 (L): HA 4.012 4.012 3.975 0.037 RESID 37 (L): C 175.490 175.490 178.882 -3.392 RESID 37 (L): CA 55.567 55.567 57.695 -2.128 RESID 37 (L): CB 38.621 38.621 40.995 -2.374 RESID 37 (L): H 7.882 7.882 7.476 0.406 RESID 38 (L): N 117.061 117.061 119.253 -2.192 RESID 38 (L): HA 4.050 4.050 4.017 0.033 RESID 38 (L): C 177.275 177.275 178.174 -0.899 RESID 38 (L): CA 54.535 54.535 57.737 -3.202 RESID 38 (L): CB 38.448 38.448 40.892 -2.444 RESID 38 (L): H 7.812 7.812 7.952 -0.140 RESID 39 (A): N 119.986 119.986 118.487 1.499 RESID 39 (A): HA 4.105 4.105 4.272 -0.167 RESID 39 (A): C 175.721 175.721 178.405 -2.684 RESID 39 (A): CA 50.910 50.910 52.562 -1.652 RESID 39 (A): CB 15.545 15.545 18.925 -3.380 RESID 39 (A): H 7.914 7.914 7.586 0.328 RESID 40 (A): N 118.015 118.015 122.887 -4.872 RESID 40 (A): HA 4.266 4.266 4.030 0.236 RESID 40 (A): C 174.416 174.416 177.747 -3.331 RESID 40 (A): CA 49.886 49.886 53.471 -3.585 RESID 40 (A): CB 16.330 16.330 19.222 -2.892 RESID 40 (A): H 7.302 7.302 7.627 -0.325 RESID 41 (A): N 122.389 122.389 118.510 3.879 RESID 41 (A): HA 4.605 4.605 4.201 0.404 RESID 41 (A): C 172.709 172.709 177.261 -4.552 RESID 41 (A): CA 47.917 47.917 52.171 -4.254 RESID 41 (A): CB 15.072 15.072 20.315 -5.243 RESID 41 (A): H 7.304 7.304 7.525 -0.221 RESID 42 (T): N 113.142 113.142 109.826 3.316 RESID 42 (T): HA 4.422 4.422 4.356 0.066 RESID 42 (T): C 172.086 172.086 175.017 -2.931 RESID 42 (T): CA 59.772 59.772 62.512 -2.740 RESID 42 (T): CB 66.992 66.992 69.415 -2.423 RESID 42 (T): H 8.663 8.663 8.323 0.340 RESID 43 (T): N 111.501 111.501 113.543 -2.042 RESID 43 (T): HA 4.704 4.704 4.566 0.138 RESID 43 (T): C 172.283 172.283 175.336 -3.053 RESID 43 (T): CA 56.869 56.869 60.496 -3.627 RESID 43 (T): CB 69.211 69.211 71.489 -2.277 RESID 43 (T): H 7.705 7.705 7.590 0.115 RESID 44 (T): N 119.157 119.157 115.732 3.425 RESID 44 (T): HA 3.861 3.861 4.358 -0.497 RESID 44 (T): CA 66.420 66.420 67.457 -1.038 RESID 44 (T): CB 63.702 63.702 67.391 -3.689 RESID 44 (T): H 9.305 9.305 8.511 0.794 RESID 45 (P): HA 4.345 4.345 4.038 0.307 RESID 45 (P): C 177.238 177.238 178.323 -1.085 RESID 45 (P): CA 63.192 63.192 64.909 -1.717 RESID 45 (P): CB 28.232 28.232 30.905 -2.673 RESID 46 (D): N 117.412 117.412 120.174 -2.762 RESID 46 (D): HA 4.571 4.571 4.382 0.189 RESID 46 (D): C 175.358 175.358 177.431 -2.073 RESID 46 (D): CA 54.436 54.436 56.713 -2.277 RESID 46 (D): CB 37.884 37.884 40.376 -2.492 RESID 46 (D): H 7.238 7.238 8.062 -0.824 RESID 47 (R): N 122.342 122.342 118.742 3.600 RESID 47 (R): HA 3.754 3.754 3.928 -0.174 RESID 47 (R): C 176.688 176.688 178.116 -1.428 RESID 47 (R): CA 57.351 57.351 58.782 -1.431 RESID 47 (R): CB 26.606 26.606 29.568 -2.962 RESID 47 (R): H 8.383 8.383 7.449 0.934 RESID 48 (Q): N 120.813 120.813 118.466 2.347 RESID 48 (Q): HA 3.650 3.650 4.053 -0.403 RESID 48 (Q): C 175.354 175.354 177.839 -2.485 RESID 48 (Q): CA 56.742 56.742 58.097 -1.355 RESID 48 (Q): CB 25.406 25.406 27.986 -2.580 RESID 48 (Q): H 8.176 8.176 7.579 0.597 RESID 49 (A): N 122.476 122.476 121.113 1.363 RESID 49 (A): HA 4.224 4.224 3.971 0.253 RESID 49 (A): C 177.581 177.581 179.153 -1.572 RESID 49 (A): CA 52.410 52.410 54.717 -2.307 RESID 49 (A): CB 15.305 15.305 18.026 -2.721 RESID 49 (A): H 8.079 8.079 7.619 0.460 RESID 50 (A): N 121.104 121.104 120.039 1.065 RESID 50 (A): HA 3.686 3.686 4.009 -0.323 RESID 50 (A): C 175.478 175.478 178.736 -3.258 RESID 50 (A): CA 53.344 53.344 55.008 -1.663 RESID 50 (A): CB 14.032 14.032 17.933 -3.901 RESID 50 (A): H 8.494 8.494 7.548 0.946 RESID 51 (C): N 117.063 117.063 115.991 1.072 RESID 51 (C): HA 4.091 4.091 4.291 -0.200 RESID 51 (C): C 173.692 173.692 176.360 -2.668 RESID 51 (C): CA 57.660 57.660 61.002 -3.342 RESID 51 (C): CB 34.278 34.278 25.998 8.280 RESID 51 (C): H 7.466 7.466 7.975 -0.509 RESID 52 (N): N 120.867 120.867 117.208 3.659 RESID 52 (N): HA 4.403 4.403 4.531 -0.128 RESID 52 (N): C 176.290 176.290 176.782 -0.492 RESID 52 (N): CA 54.177 54.177 56.187 -2.010 RESID 52 (N): CB 36.302 36.302 38.195 -1.893 RESID 52 (N): H 8.164 8.164 7.540 0.624 RESID 53 (C): N 119.542 119.542 119.663 -0.121 RESID 53 (C): HA 4.543 4.543 4.237 0.306 RESID 53 (C): C 175.294 175.294 176.836 -1.542 RESID 53 (C): CA 53.637 53.637 61.678 -8.041 RESID 53 (C): CB 34.302 34.302 26.281 8.021 RESID 53 (C): H 8.974 8.974 7.625 1.349 RESID 54 (L): N 124.510 124.510 118.179 6.331 RESID 54 (L): HA 3.964 3.964 4.034 -0.070 RESID 54 (L): C 175.082 175.082 179.191 -4.109 RESID 54 (L): CA 55.725 55.725 57.620 -1.895 RESID 54 (L): CB 39.035 39.035 40.592 -1.557 RESID 54 (L): H 8.794 8.794 7.950 0.844 RESID 55 (K): N 120.615 120.615 119.370 1.245 RESID 55 (K): HA 3.929 3.929 3.966 -0.037 RESID 55 (K): C 176.860 176.860 178.598 -1.738 RESID 55 (K): CA 57.089 57.089 58.985 -1.896 RESID 55 (K): CB 30.420 30.420 32.194 -1.774 RESID 55 (K): H 8.119 8.119 7.533 0.586 RESID 56 (S): N 113.653 113.653 115.893 -2.240 RESID 56 (S): HA 4.202 4.202 4.224 -0.022 RESID 56 (S): C 175.009 175.009 176.976 -1.967 RESID 56 (S): CA 58.397 58.397 61.148 -2.751 RESID 56 (S): CB 60.063 60.063 63.182 -3.119 RESID 56 (S): H 7.746 7.746 7.643 0.103 RESID 57 (A): N 125.184 125.184 123.737 1.447 RESID 57 (A): HA 4.073 4.073 4.142 -0.069 RESID 57 (A): C 177.735 177.735 179.346 -1.611 RESID 57 (A): CA 52.222 52.222 54.541 -2.319 RESID 57 (A): CB 14.710 14.710 18.342 -3.632 RESID 57 (A): H 8.370 8.370 7.763 0.607 RESID 58 (A): N 119.288 119.288 120.822 -1.534 RESID 58 (A): HA 3.873 3.873 4.095 -0.222 RESID 58 (A): C 176.201 176.201 179.689 -3.488 RESID 58 (A): CA 52.154 52.154 54.614 -2.460 RESID 58 (A): CB 13.944 13.944 18.448 -4.504 RESID 58 (A): H 8.355 8.355 8.008 0.347 RESID 59 (G): N 101.896 101.896 104.602 -2.706 RESID 59 (G): C 171.619 171.619 174.617 -2.998 RESID 59 (G): CA 43.245 43.245 45.608 -2.363 RESID 59 (G): H 7.613 7.613 7.815 -0.202 RESID 60 (S): N 114.297 114.297 115.261 -0.964 RESID 60 (S): HA 4.548 4.548 4.562 -0.014 RESID 60 (S): C 171.232 171.232 174.026 -2.794 RESID 60 (S): CA 55.817 55.817 57.562 -1.746 RESID 60 (S): CB 61.793 61.793 64.311 -2.518 RESID 60 (S): H 7.570 7.570 8.042 -0.472 RESID 61 (I): N 125.096 125.096 125.706 -0.610 RESID 61 (I): HA 4.272 4.272 4.463 -0.191 RESID 61 (I): C 170.966 170.966 174.231 -3.265 RESID 61 (I): CA 56.364 56.364 58.293 -1.929 RESID 61 (I): CB 36.307 36.307 39.041 -2.733 RESID 61 (I): H 7.222 7.222 7.417 -0.195 RESID 62 (P): HA 4.317 4.317 4.400 -0.083 RESID 62 (P): C 173.935 173.935 176.221 -2.286 RESID 62 (P): CA 60.634 60.634 63.227 -2.593 RESID 62 (P): CB 29.399 29.399 31.826 -2.427 RESID 63 (K): N 115.837 115.837 116.827 -0.990 RESID 63 (K): HA 3.916 3.916 3.863 0.053 RESID 63 (K): C 172.800 172.800 175.896 -3.096 RESID 63 (K): CA 53.303 53.303 56.584 -3.281 RESID 63 (K): CB 26.973 26.973 29.584 -2.611 RESID 63 (K): H 8.584 8.584 8.487 0.097 RESID 64 (L): N 118.672 118.672 121.259 -2.587 RESID 64 (L): HA 3.625 3.625 4.231 -0.606 RESID 64 (L): C 173.690 173.690 176.850 -3.160 RESID 64 (L): CA 53.929 53.929 55.803 -1.873 RESID 64 (L): CB 39.878 39.878 42.333 -2.455 RESID 64 (L): H 7.116 7.116 7.404 -0.288 RESID 65 (N): N 125.562 125.562 124.774 0.788 RESID 65 (N): HA 4.879 4.879 4.817 0.062 RESID 65 (N): C 174.338 174.338 176.057 -1.719 RESID 65 (N): CA 48.862 48.862 52.163 -3.301 RESID 65 (N): CB 34.238 34.238 38.722 -4.484 RESID 65 (N): H 9.348 9.348 8.318 1.030 RESID 66 (T): N 118.448 118.448 117.666 0.782 RESID 66 (T): HA 3.840 3.840 3.904 -0.064 RESID 66 (T): C 174.820 174.820 175.955 -1.135 RESID 66 (T): CA 62.576 62.576 65.988 -3.412 RESID 66 (T): CB 65.348 65.348 68.985 -3.637 RESID 66 (T): H 8.735 8.735 7.940 0.795 RESID 67 (N): N 121.545 121.545 118.174 3.371 RESID 67 (N): HA 4.460 4.460 4.460 -0.000 RESID 67 (N): C 174.825 174.825 177.486 -2.661 RESID 67 (N): CA 53.781 53.781 56.154 -2.373 RESID 67 (N): CB 35.495 35.495 38.462 -2.967 RESID 67 (N): H 8.229 8.229 8.537 -0.308 RESID 68 (N): N 122.399 122.399 118.267 4.132 RESID 68 (N): HA 4.463 4.463 4.472 -0.009 RESID 68 (N): C 175.357 175.357 176.290 -0.933 RESID 68 (N): CA 52.009 52.009 55.446 -3.437 RESID 68 (N): CB 32.853 32.853 37.963 -5.110 RESID 68 (N): H 7.153 7.153 8.116 -0.963 RESID 69 (A): N 123.588 123.588 119.862 3.726 RESID 69 (A): HA 3.930 3.930 4.095 -0.165 RESID 69 (A): C 175.919 175.919 178.539 -2.620 RESID 69 (A): CA 53.087 53.087 54.521 -1.434 RESID 69 (A): CB 14.867 14.867 18.387 -3.520 RESID 69 (A): H 7.942 7.942 7.353 0.589 RESID 70 (A): N 117.736 117.736 119.301 -1.565 RESID 70 (A): HA 4.250 4.250 4.264 -0.014 RESID 70 (A): C 176.704 176.704 178.852 -2.148 RESID 70 (A): CA 51.706 51.706 54.382 -2.676 RESID 70 (A): CB 15.507 15.507 18.777 -3.271 RESID 70 (A): H 7.574 7.574 7.464 0.110 RESID 71 (A): N 117.858 117.858 120.984 -3.126 RESID 71 (A): HA 4.321 4.321 4.392 -0.071 RESID 71 (A): C 175.190 175.190 179.211 -4.021 RESID 71 (A): CA 50.142 50.142 53.758 -3.616 RESID 71 (A): CB 16.908 16.908 18.445 -1.536 RESID 71 (A): H 7.676 7.676 7.485 0.191 RESID 72 (L): N 117.566 117.566 122.208 -4.642 RESID 72 (L): HA 4.097 4.097 4.155 -0.058 RESID 72 (L): C 170.406 170.406 175.411 -5.005 RESID 72 (L): CA 57.688 57.688 59.603 -1.915 RESID 72 (L): CB 36.632 36.632 39.713 -3.081 RESID 72 (L): H 7.494 7.494 7.695 -0.201 RESID 73 (P): HA 3.793 3.793 4.320 -0.527 RESID 73 (P): C 176.416 176.416 179.219 -2.803 RESID 73 (P): CA 64.431 64.431 65.709 -1.278 RESID 73 (P): CB 27.928 27.928 30.879 -2.951 RESID 74 (G): N 106.170 106.170 107.811 -1.641 RESID 74 (G): C 176.081 176.081 177.046 -0.965 RESID 74 (G): CA 44.577 44.577 47.019 -2.442 RESID 74 (G): H 8.374 8.374 7.854 0.520 RESID 75 (K): N 121.379 121.379 120.879 0.500 RESID 75 (K): HA 4.162 4.162 4.043 0.119 RESID 75 (K): C 175.735 175.735 178.038 -2.303 RESID 75 (K): CA 56.053 56.053 58.595 -2.542 RESID 75 (K): CB 30.087 30.087 32.365 -2.279 RESID 75 (K): H 8.417 8.417 8.341 0.076 RESID 76 (C): N 115.021 115.021 115.533 -0.512 RESID 76 (C): HA 4.895 4.895 4.444 0.451 RESID 76 (C): C 172.300 172.300 176.387 -4.087 RESID 76 (C): CA 49.730 49.730 60.264 -10.534 RESID 76 (C): CB 32.817 32.817 27.605 5.212 RESID 76 (C): H 7.756 7.756 7.648 0.108 RESID 77 (G): N 109.352 109.352 108.130 1.222 RESID 77 (G): C 171.753 171.753 174.142 -2.389 RESID 77 (G): CA 43.794 43.794 45.106 -1.312 RESID 77 (G): H 7.894 7.894 8.143 -0.249 RESID 78 (V): N 115.528 115.528 116.549 -1.021 RESID 78 (V): HA 4.491 4.491 4.442 0.049 RESID 78 (V): C 171.256 171.256 174.920 -3.664 RESID 78 (V): CA 56.800 56.800 61.243 -4.443 RESID 78 (V): CB 31.741 31.741 32.753 -1.012 RESID 78 (V): H 8.137 8.137 7.478 0.659 RESID 79 (S): N 116.418 116.418 120.148 -3.730 RESID 79 (S): HA 4.583 4.583 4.707 -0.124 RESID 79 (S): C 170.681 170.681 173.527 -2.846 RESID 79 (S): CA 54.258 54.258 57.414 -3.156 RESID 79 (S): CB 61.468 61.468 63.868 -2.400 RESID 79 (S): H 8.124 8.124 8.368 -0.244 RESID 80 (I): N 120.257 120.257 121.628 -1.371 RESID 80 (I): HA 4.639 4.639 4.576 0.063 RESID 80 (I): C 172.830 172.830 174.230 -1.400 RESID 80 (I): CA 55.333 55.333 58.176 -2.843 RESID 80 (I): CB 38.093 38.093 39.268 -1.175 RESID 80 (I): H 8.089 8.089 8.125 -0.036 RESID 81 (P): HA 4.547 4.547 4.366 0.181 RESID 81 (P): C 171.325 171.325 175.944 -4.619 RESID 81 (P): CA 60.903 60.903 63.965 -3.062 RESID 81 (P): CB 27.693 27.693 32.128 -4.435 RESID 82 (Y): N 115.259 115.259 116.630 -1.371 RESID 82 (Y): HA 4.732 4.732 4.597 0.135 RESID 82 (Y): C 170.187 170.187 174.960 -4.773 RESID 82 (Y): CA 51.930 51.930 57.092 -5.162 RESID 82 (Y): CB 37.275 37.275 40.764 -3.489 RESID 82 (Y): H 6.642 6.642 7.771 -1.129 RESID 83 (K): N 116.992 116.992 121.780 -4.788 RESID 83 (K): HA 4.464 4.464 4.407 0.057 RESID 83 (K): C 174.342 174.342 175.943 -1.601 RESID 83 (K): CA 51.653 51.653 56.133 -4.480 RESID 83 (K): CB 31.513 31.513 33.415 -1.902 RESID 83 (K): H 8.301 8.301 8.419 -0.118 RESID 84 (I): N 126.906 126.906 120.871 6.035 RESID 84 (I): HA 3.913 3.913 4.313 -0.400 RESID 84 (I): C 170.945 170.945 175.012 -4.067 RESID 84 (I): CA 59.761 59.761 60.996 -1.235 RESID 84 (I): CB 33.534 33.534 37.713 -4.179 RESID 84 (I): H 9.304 9.304 8.609 0.695 RESID 85 (S): N 120.246 120.246 121.376 -1.130 RESID 85 (S): HA 4.563 4.563 4.843 -0.280 RESID 85 (S): C 171.695 171.695 174.809 -3.114 RESID 85 (S): CA 53.394 53.394 57.213 -3.819 RESID 85 (S): CB 61.638 61.638 65.871 -4.233 RESID 85 (S): H 7.256 7.256 8.334 -1.078 RESID 86 (T): N 115.458 115.458 116.226 -0.768 RESID 86 (T): HA 4.147 4.147 4.229 -0.082 RESID 86 (T): C 172.663 172.663 175.048 -2.385 RESID 86 (T): CA 61.527 61.527 64.572 -3.045 RESID 86 (T): CB 65.858 65.858 68.886 -3.028 RESID 86 (T): H 8.819 8.819 8.601 0.218 RESID 87 (S): N 114.029 114.029 114.487 -0.458 RESID 87 (S): HA 4.524 4.524 4.470 0.054 RESID 87 (S): C 172.010 172.010 174.727 -2.717 RESID 87 (S): CA 55.408 55.408 58.228 -2.820 RESID 87 (S): CB 61.144 61.144 63.432 -2.288 RESID 87 (S): H 8.239 8.239 7.826 0.413 RESID 88 (T): N 120.831 120.831 118.251 2.580 RESID 88 (T): HA 3.808 3.808 4.308 -0.500 RESID 88 (T): C 181.273 181.273 173.892 7.381 RESID 88 (T): CA 61.409 61.409 63.418 -2.009 RESID 88 (T): CB 67.556 67.556 69.607 -2.051 RESID 88 (T): H 7.142 7.142 7.164 -0.022 RESID 89 (N): N 124.818 124.818 124.534 0.284 RESID 89 (N): HA 4.819 4.819 4.715 0.104 RESID 89 (N): C 173.325 173.325 175.797 -2.472 RESID 89 (N): CA 48.483 48.483 52.325 -3.842 RESID 89 (N): CB 34.958 34.958 38.038 -3.080 RESID 89 (N): H 8.754 8.754 8.603 0.151 RESID 90 (C): N 123.361 123.361 124.682 -1.321 RESID 90 (C): HA 4.174 4.174 3.969 0.205 RESID 90 (C): C 172.573 172.573 175.943 -3.370 RESID 90 (C): CA 54.158 54.158 60.071 -5.913 RESID 90 (C): CB 36.687 36.687 26.237 10.450 RESID 90 (C): H 8.790 8.790 8.573 0.217 RESID 91 (N): N 115.199 115.199 118.241 -3.042 RESID 91 (N): HA 4.578 4.578 4.435 0.143 RESID 91 (N): C 173.584 173.584 176.177 -2.593 RESID 91 (N): CA 52.264 52.264 55.257 -2.993 RESID 91 (N): CB 35.690 35.690 37.458 -1.768 RESID 91 (N): H 8.320 8.320 7.970 0.350 RESID 92 (T): N 107.497 107.497 109.292 -1.795 RESID 92 (T): HA 4.388 4.388 4.273 0.115 RESID 92 (T): C 171.702 171.702 175.460 -3.758 RESID 92 (T): CA 58.280 58.280 62.162 -3.882 RESID 92 (T): CB 66.107 66.107 69.232 -3.125 RESID 92 (T): H 7.338 7.338 7.397 -0.059 RESID 93 (V): N 123.151 123.151 122.926 0.225 RESID 93 (V): HA 3.667 3.667 4.121 -0.454 RESID 93 (V): C 172.207 172.207 176.228 -4.021 RESID 93 (V): CA 59.846 59.846 62.904 -3.058 RESID 93 (V): CB 29.999 29.999 32.378 -2.379 RESID 93 (V): H 6.806 6.806 7.388 -0.582 RESID 94 (R): N 127.129 127.129 125.777 1.352 RESID 94 (R): HA 4.339 4.339 4.437 -0.098 RESID 94 (R): C 171.859 171.859 177.001 -5.142 RESID 94 (R): CA 52.395 52.395 56.292 -3.897 RESID 94 (R): CB 26.973 26.973 30.926 -3.953 RESID 94 (R): H 8.201 8.201 8.429 -0.228 N HA C CA CB H RESID 3 (S): 2.850 0.055 -2.517 -4.048 -2.565 0.177 RESID 4 (C): -6.026 0.309 -1.934 -8.441 3.285 0.274 RESID 5 (G): 4.182 ----- -1.281 -2.470 ----- 0.235 RESID 6 (T): 3.840 -0.474 -3.858 -0.472 -3.632 -0.055 RESID 7 (V): -2.912 -0.081 -3.157 -2.588 -2.320 -0.363 RESID 8 (S): -1.280 -0.290 -1.322 -0.838 -3.416 0.570 RESID 9 (A): 0.860 0.101 -0.910 -2.096 -3.078 0.226 RESID 10 (D): 2.929 -0.056 -4.343 -2.929 -5.872 0.228 RESID 11 (L): -1.543 -0.308 -2.790 -5.010 -1.421 0.264 RESID 12 (A): 0.326 0.206 -3.317 -2.469 -2.971 -0.381 RESID 13 (P): ----- 0.183 -1.907 -2.581 -2.370 ----- RESID 14 (C): -2.475 0.002 -4.218 -8.479 12.534 1.292 RESID 15 (V): -0.149 -0.220 -3.882 -1.121 -2.731 -0.037 RESID 16 (T): -1.815 0.141 -1.001 -2.302 -3.559 -0.059 RESID 17 (Y): 3.635 0.041 -3.418 -2.635 -2.789 0.203 RESID 18 (L): -0.072 0.012 -6.090 -2.824 -3.315 0.339 RESID 19 (Q): -0.256 0.338 -3.173 -2.810 -0.091 -0.515 RESID 20 (A): 3.547 -0.020 -4.940 -1.163 -2.923 0.203 RESID 21 (P): ----- 0.031 -3.108 -2.236 -2.516 ----- RESID 22 (N): 0.948 0.323 -2.288 -3.397 -2.875 -0.161 RESID 23 (N): -3.649 -0.179 -2.260 -2.081 -3.270 0.103 RESID 24 (A): -0.230 -0.148 -2.689 -2.619 -1.810 -0.114 RESID 25 (S): -1.772 0.232 9.205 -1.898 -3.958 0.167 RESID 26 (P): ----- -0.184 ----- -3.704 -3.275 ----- RESID 27 (P): ----- 0.383 ----- -3.050 -2.296 ----- RESID 28 (P): ----- 0.224 ----- -2.616 -3.086 ----- RESID 29 (P): ----- 0.165 -1.562 -2.690 -2.700 ----- RESID 30 (C): -3.286 0.163 -4.814 -5.679 8.941 -0.052 RESID 31 (C): -4.041 0.506 -2.854 -11.205 4.168 -1.239 RESID 32 (A): 0.528 0.089 -1.623 -2.576 -2.830 0.271 RESID 33 (G): 1.791 ----- -3.309 -2.305 ----- 0.012 RESID 34 (V): -0.120 -0.076 -3.727 -1.857 -2.627 0.552 RESID 35 (K): -1.173 -0.241 -2.008 -1.258 -2.259 0.450 RESID 36 (K): -0.184 -0.072 -1.555 -2.075 -2.330 0.054 RESID 37 (L): 1.397 0.037 -3.392 -2.128 -2.374 0.406 RESID 38 (L): -2.192 0.033 -0.899 -3.202 -2.444 -0.140 RESID 39 (A): 1.499 -0.167 -2.684 -1.652 -3.380 0.328 RESID 40 (A): -4.872 0.236 -3.331 -3.585 -2.892 -0.325 RESID 41 (A): 3.879 0.404 -4.552 -4.254 -5.243 -0.221 RESID 42 (T): 3.316 0.066 -2.931 -2.740 -2.423 0.340 RESID 43 (T): -2.042 0.138 -3.053 -3.627 -2.277 0.115 RESID 44 (T): 3.425 -0.497 ----- -1.038 -3.689 0.794 RESID 45 (P): ----- 0.307 -1.085 -1.717 -2.673 ----- RESID 46 (D): -2.762 0.189 -2.073 -2.277 -2.492 -0.824 RESID 47 (R): 3.600 -0.174 -1.428 -1.431 -2.962 0.934 RESID 48 (Q): 2.347 -0.403 -2.485 -1.355 -2.580 0.597 RESID 49 (A): 1.363 0.253 -1.572 -2.307 -2.721 0.460 RESID 50 (A): 1.065 -0.323 -3.258 -1.663 -3.901 0.946 RESID 51 (C): 1.072 -0.200 -2.668 -3.342 8.280 -0.509 RESID 52 (N): 3.659 -0.128 -0.492 -2.010 -1.893 0.624 RESID 53 (C): -0.121 0.306 -1.542 -8.041 8.021 1.349 RESID 54 (L): 6.331 -0.070 -4.109 -1.895 -1.557 0.844 RESID 55 (K): 1.245 -0.037 -1.738 -1.896 -1.774 0.586 RESID 56 (S): -2.240 -0.022 -1.967 -2.751 -3.119 0.103 RESID 57 (A): 1.447 -0.069 -1.611 -2.319 -3.632 0.607 RESID 58 (A): -1.534 -0.222 -3.488 -2.460 -4.504 0.347 RESID 59 (G): -2.706 ----- -2.998 -2.363 ----- -0.202 RESID 60 (S): -0.964 -0.014 -2.794 -1.746 -2.518 -0.472 RESID 61 (I): -0.610 -0.191 -3.265 -1.929 -2.733 -0.195 RESID 62 (P): ----- -0.083 -2.286 -2.593 -2.427 ----- RESID 63 (K): -0.990 0.053 -3.096 -3.281 -2.611 0.097 RESID 64 (L): -2.587 -0.606 -3.160 -1.873 -2.455 -0.288 RESID 65 (N): 0.788 0.062 -1.719 -3.301 -4.484 1.030 RESID 66 (T): 0.782 -0.064 -1.135 -3.412 -3.637 0.795 RESID 67 (N): 3.371 -0.000 -2.661 -2.373 -2.967 -0.308 RESID 68 (N): 4.132 -0.009 -0.933 -3.437 -5.110 -0.963 RESID 69 (A): 3.726 -0.165 -2.620 -1.434 -3.520 0.589 RESID 70 (A): -1.565 -0.014 -2.148 -2.676 -3.271 0.110 RESID 71 (A): -3.126 -0.071 -4.021 -3.616 -1.536 0.191 RESID 72 (L): -4.642 -0.058 -5.005 -1.915 -3.081 -0.201 RESID 73 (P): ----- -0.527 -2.803 -1.278 -2.951 ----- RESID 74 (G): -1.641 ----- -0.965 -2.442 ----- 0.520 RESID 75 (K): 0.500 0.119 -2.303 -2.542 -2.279 0.076 RESID 76 (C): -0.512 0.451 -4.087 -10.534 5.212 0.108 RESID 77 (G): 1.222 ----- -2.389 -1.312 ----- -0.249 RESID 78 (V): -1.021 0.049 -3.664 -4.443 -1.012 0.659 RESID 79 (S): -3.730 -0.124 -2.846 -3.156 -2.400 -0.244 RESID 80 (I): -1.371 0.063 -1.400 -2.843 -1.175 -0.036 RESID 81 (P): ----- 0.181 -4.619 -3.062 -4.435 ----- RESID 82 (Y): -1.371 0.135 -4.773 -5.162 -3.489 -1.129 RESID 83 (K): -4.788 0.057 -1.601 -4.480 -1.902 -0.118 RESID 84 (I): 6.035 -0.400 -4.067 -1.235 -4.179 0.695 RESID 85 (S): -1.130 -0.280 -3.114 -3.819 -4.233 -1.078 RESID 86 (T): -0.768 -0.082 -2.385 -3.045 -3.028 0.218 RESID 87 (S): -0.458 0.054 -2.717 -2.820 -2.288 0.413 RESID 88 (T): 2.580 -0.500 7.381 -2.009 -2.051 -0.022 RESID 89 (N): 0.284 0.104 -2.472 -3.842 -3.080 0.151 RESID 90 (C): -1.321 0.205 -3.370 -5.913 10.450 0.217 RESID 91 (N): -3.042 0.143 -2.593 -2.993 -1.768 0.350 RESID 92 (T): -1.795 0.115 -3.758 -3.882 -3.125 -0.059 RESID 93 (V): 0.225 -0.454 -4.021 -3.058 -2.379 -0.582 RESID 94 (R): 1.352 -0.098 -5.142 -3.897 -3.953 -0.228 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 83 Average Difference: -0.004 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 98 Average Difference: -0.010 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 3.228 ppm Count: 89 Average Difference: 2.531 +/- 2.015 ppm DATA CS_STAT_INFO CA RMS: 3.533 ppm Count: 93 Average Difference: 3.016 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 3.809 ppm Count: 88 Average Difference: 1.940 +/- 3.297 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 83 Average Difference: -0.121 +/- 0.500 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 121.991 1.447 RESID 2 (L): HA 4.344 4.344 4.650 -0.306 RESID 2 (L): C 172.388 172.388 176.266 -3.878 RESID 2 (L): CA 52.560 52.560 55.030 -2.470 RESID 2 (L): CB 40.603 40.603 42.331 -1.728 RESID 2 (L): H 8.368 8.368 8.538 -0.170 RESID 3 (S): N 119.868 119.868 119.337 0.531 RESID 3 (S): HA 4.748 4.748 4.641 0.107 RESID 3 (S): C 173.163 173.163 175.932 -2.769 RESID 3 (S): CA 53.523 53.523 57.096 -3.573 RESID 3 (S): CB 62.412 62.412 65.254 -2.842 RESID 3 (S): H 8.550 8.550 8.222 0.329 RESID 4 (C): N 120.408 120.408 126.037 -5.629 RESID 4 (C): HA 4.586 4.586 4.285 0.301 RESID 4 (C): C 175.067 175.067 177.175 -2.108 RESID 4 (C): CA 52.166 52.166 60.558 -8.392 RESID 4 (C): CB 30.372 30.372 26.429 3.943 RESID 4 (C): H 9.222 9.222 9.033 0.189 RESID 5 (G): N 110.663 110.663 106.921 3.742 RESID 5 (G): C 174.023 174.023 175.579 -1.556 RESID 5 (G): CA 44.577 44.577 47.383 -2.806 RESID 5 (G): H 8.721 8.721 7.919 0.802 RESID 6 (T): N 118.884 118.884 116.362 2.522 RESID 6 (T): HA 4.031 4.031 4.429 -0.398 RESID 6 (T): C 172.782 172.782 176.379 -3.597 RESID 6 (T): CA 62.801 62.801 64.866 -2.065 RESID 6 (T): CB 65.896 65.896 69.403 -3.507 RESID 6 (T): H 7.676 7.676 7.782 -0.106 RESID 7 (V): N 120.789 120.789 121.878 -1.089 RESID 7 (V): HA 3.607 3.607 3.647 -0.040 RESID 7 (V): C 174.356 174.356 178.021 -3.665 RESID 7 (V): CA 63.774 63.774 66.606 -2.832 RESID 7 (V): CB 28.610 28.610 31.126 -2.516 RESID 7 (V): H 7.280 7.280 7.361 -0.081 RESID 8 (S): N 114.047 114.047 115.347 -1.300 RESID 8 (S): HA 3.858 3.858 4.081 -0.223 RESID 8 (S): C 173.948 173.948 176.007 -2.059 RESID 8 (S): CA 59.791 59.791 61.749 -1.958 RESID 8 (S): CB 59.242 59.242 63.006 -3.764 RESID 8 (S): H 8.501 8.501 7.996 0.505 RESID 9 (A): N 123.669 123.669 122.079 1.590 RESID 9 (A): HA 4.165 4.165 4.104 0.061 RESID 9 (A): C 177.740 177.740 179.007 -1.267 RESID 9 (A): CA 52.218 52.218 54.561 -2.343 RESID 9 (A): CB 15.348 15.348 18.240 -2.892 RESID 9 (A): H 7.685 7.685 7.570 0.115 RESID 10 (D): N 118.653 118.653 117.727 0.926 RESID 10 (D): HA 4.414 4.414 4.520 -0.106 RESID 10 (D): C 173.327 173.327 177.327 -4.000 RESID 10 (D): CA 53.357 53.357 55.966 -2.609 RESID 10 (D): CB 35.579 35.579 41.337 -5.758 RESID 10 (D): H 8.161 8.161 8.075 0.086 RESID 11 (L): N 115.104 115.104 120.307 -5.203 RESID 11 (L): HA 4.183 4.183 4.184 -0.001 RESID 11 (L): C 175.206 175.206 177.747 -2.541 RESID 11 (L): CA 51.360 51.360 56.058 -4.698 RESID 11 (L): CB 40.185 40.185 41.783 -1.598 RESID 11 (L): H 7.731 7.731 7.654 0.077 RESID 12 (A): N 124.133 124.133 122.862 1.271 RESID 12 (A): HA 4.309 4.309 4.086 0.223 RESID 12 (A): C 174.540 174.540 177.290 -2.750 RESID 12 (A): CA 54.075 54.075 56.778 -2.703 RESID 12 (A): CB 13.256 13.256 16.115 -2.859 RESID 12 (A): H 7.481 7.481 7.831 -0.350 RESID 13 (P): HA 4.674 4.674 4.488 0.186 RESID 13 (P): C 174.824 174.824 176.563 -1.739 RESID 13 (P): CA 61.982 61.982 64.530 -2.548 RESID 13 (P): CB 28.804 28.804 31.235 -2.431 RESID 14 (C): N 114.225 114.225 116.090 -1.865 RESID 14 (C): HA 4.722 4.722 4.761 -0.039 RESID 14 (C): C 172.376 172.376 176.463 -4.087 RESID 14 (C): CA 51.481 51.481 59.420 -7.939 RESID 14 (C): CB 39.508 39.508 27.273 12.235 RESID 14 (C): H 8.938 8.938 7.641 1.297 RESID 15 (V): N 122.488 122.488 122.974 -0.486 RESID 15 (V): HA 3.350 3.350 3.637 -0.287 RESID 15 (V): C 173.644 173.644 177.535 -3.891 RESID 15 (V): CA 66.608 66.608 66.351 0.257 RESID 15 (V): CB 28.692 28.692 31.239 -2.547 RESID 15 (V): H 7.767 7.767 7.839 -0.072 RESID 16 (T): N 112.169 112.169 114.039 -1.870 RESID 16 (T): HA 4.012 4.012 4.085 -0.073 RESID 16 (T): C 175.021 175.021 176.439 -1.418 RESID 16 (T): CA 63.879 63.879 66.017 -2.138 RESID 16 (T): CB 65.364 65.364 68.805 -3.441 RESID 16 (T): H 8.258 8.258 8.162 0.096 RESID 17 (Y): N 124.563 124.563 121.314 3.249 RESID 17 (Y): HA 4.265 4.265 4.320 -0.055 RESID 17 (Y): C 174.326 174.326 177.598 -3.272 RESID 17 (Y): CA 58.001 58.001 60.104 -2.103 RESID 17 (Y): CB 35.252 35.252 38.118 -2.866 RESID 17 (Y): H 8.280 8.280 8.189 0.091 RESID 18 (L): N 119.213 119.213 118.499 0.714 RESID 18 (L): HA 3.630 3.630 3.674 -0.044 RESID 18 (L): C 172.858 172.858 178.737 -5.879 RESID 18 (L): CA 54.171 54.171 57.287 -3.116 RESID 18 (L): CB 38.310 38.310 41.652 -3.342 RESID 18 (L): H 8.394 8.394 8.012 0.382 RESID 19 (Q): N 114.782 114.782 115.062 -0.280 RESID 19 (Q): HA 4.582 4.582 4.275 0.307 RESID 19 (Q): C 172.754 172.754 175.769 -3.015 RESID 19 (Q): CA 52.320 52.320 56.050 -3.729 RESID 19 (Q): CB 27.954 27.954 29.520 -1.566 RESID 19 (Q): H 7.319 7.319 7.649 -0.330 RESID 20 (A): N 126.473 126.473 123.045 3.428 RESID 20 (A): HA 4.494 4.494 4.586 -0.092 RESID 20 (A): C 171.072 171.072 175.316 -4.244 RESID 20 (A): CA 48.862 48.862 50.002 -1.140 RESID 20 (A): CB 15.610 15.610 18.647 -3.037 RESID 20 (A): H 7.292 7.292 7.174 0.118 RESID 21 (P): HA 4.440 4.440 4.450 -0.010 RESID 21 (P): C 174.052 174.052 177.163 -3.111 RESID 21 (P): CA 59.522 59.522 61.872 -2.350 RESID 21 (P): CB 29.853 29.853 32.472 -2.619 RESID 22 (N): N 117.448 117.448 118.091 -0.643 RESID 22 (N): HA 4.754 4.754 4.556 0.198 RESID 22 (N): C 173.299 173.299 176.565 -3.266 RESID 22 (N): CA 51.478 51.478 55.773 -4.295 RESID 22 (N): CB 35.291 35.291 38.055 -2.764 RESID 22 (N): H 8.466 8.466 8.680 -0.214 RESID 23 (N): N 113.171 113.171 115.953 -2.782 RESID 23 (N): HA 4.555 4.555 4.539 0.016 RESID 23 (N): C 172.210 172.210 175.098 -2.888 RESID 23 (N): CA 50.626 50.626 53.827 -3.201 RESID 23 (N): CB 34.278 34.278 38.836 -4.558 RESID 23 (N): H 8.187 8.187 8.190 -0.003 RESID 24 (A): N 122.578 122.578 122.241 0.337 RESID 24 (A): HA 4.394 4.394 4.531 -0.137 RESID 24 (A): C 173.708 173.708 176.278 -2.570 RESID 24 (A): CA 49.696 49.696 52.052 -2.356 RESID 24 (A): CB 18.288 18.288 20.053 -1.765 RESID 24 (A): H 7.381 7.381 7.549 -0.168 RESID 25 (S): N 115.237 115.237 114.002 1.235 RESID 25 (S): HA 4.922 4.922 4.524 0.398 RESID 25 (S): C 181.107 181.107 172.196 8.911 RESID 25 (S): CA 53.033 53.033 55.517 -2.483 RESID 25 (S): CB 61.549 61.549 64.729 -3.180 RESID 25 (S): H 8.649 8.649 8.181 0.468 RESID 26 (P): HA 4.014 4.014 4.389 -0.375 RESID 26 (P): CA 57.292 57.292 60.932 -3.640 RESID 26 (P): CB 27.450 27.450 30.989 -3.539 RESID 27 (P): HA 4.881 4.881 4.652 0.229 RESID 27 (P): CA 58.500 58.500 60.907 -2.407 RESID 27 (P): CB 28.489 28.489 30.744 -2.255 RESID 28 (P): HA 4.421 4.421 4.257 0.164 RESID 28 (P): CA 64.505 64.505 66.858 -2.353 RESID 28 (P): CB 26.217 26.217 29.614 -3.397 RESID 29 (P): HA 4.477 4.477 4.287 0.190 RESID 29 (P): C 177.330 177.330 178.950 -1.620 RESID 29 (P): CA 62.883 62.883 65.609 -2.726 RESID 29 (P): CB 28.301 28.301 30.980 -2.679 RESID 30 (C): N 114.694 114.694 117.853 -3.159 RESID 30 (C): HA 4.456 4.456 4.291 0.165 RESID 30 (C): C 172.260 172.260 177.055 -4.795 RESID 30 (C): CA 55.585 55.585 61.490 -5.905 RESID 30 (C): CB 34.602 34.602 25.716 8.886 RESID 30 (C): H 7.637 7.637 7.721 -0.084 RESID 31 (C): N 116.335 116.335 120.412 -4.077 RESID 31 (C): HA 4.607 4.607 4.001 0.606 RESID 31 (C): C 174.401 174.401 176.976 -2.575 RESID 31 (C): CA 51.858 51.858 63.602 -11.744 RESID 31 (C): CB 29.979 29.979 26.032 3.947 RESID 31 (C): H 7.083 7.083 8.164 -1.081 RESID 32 (A): N 121.738 121.738 121.296 0.442 RESID 32 (A): HA 4.070 4.070 3.985 0.085 RESID 32 (A): C 177.730 177.730 179.440 -1.710 RESID 32 (A): CA 52.557 52.557 55.204 -2.647 RESID 32 (A): CB 15.204 15.204 18.029 -2.825 RESID 32 (A): H 8.481 8.481 8.275 0.206 RESID 33 (G): N 108.715 108.715 106.739 1.976 RESID 33 (G): C 172.825 172.825 176.191 -3.366 RESID 33 (G): CA 44.748 44.748 47.180 -2.432 RESID 33 (G): H 7.683 7.683 7.731 -0.048 RESID 34 (V): N 121.079 121.079 121.382 -0.303 RESID 34 (V): HA 3.489 3.489 3.700 -0.211 RESID 34 (V): C 174.764 174.764 178.614 -3.850 RESID 34 (V): CA 63.930 63.930 66.234 -2.304 RESID 34 (V): CB 29.037 29.037 31.675 -2.638 RESID 34 (V): H 8.085 8.085 7.646 0.439 RESID 35 (K): N 117.845 117.845 117.789 0.056 RESID 35 (K): HA 3.814 3.814 4.047 -0.233 RESID 35 (K): C 176.677 176.677 178.384 -1.707 RESID 35 (K): CA 57.849 57.849 58.870 -1.021 RESID 35 (K): CB 29.635 29.635 31.752 -2.117 RESID 35 (K): H 8.089 8.089 7.808 0.281 RESID 36 (K): N 120.507 120.507 120.822 -0.315 RESID 36 (K): HA 3.946 3.946 4.079 -0.133 RESID 36 (K): C 176.481 176.481 177.798 -1.317 RESID 36 (K): CA 56.889 56.889 58.359 -1.470 RESID 36 (K): CB 29.999 29.999 32.158 -2.159 RESID 36 (K): H 7.940 7.940 7.460 0.480 RESID 37 (L): N 121.929 121.929 119.610 2.319 RESID 37 (L): HA 4.012 4.012 3.956 0.056 RESID 37 (L): C 175.490 175.490 178.569 -3.079 RESID 37 (L): CA 55.567 55.567 57.422 -1.855 RESID 37 (L): CB 38.621 38.621 41.723 -3.102 RESID 37 (L): H 7.882 7.882 7.419 0.463 RESID 38 (L): N 117.061 117.061 118.526 -1.465 RESID 38 (L): HA 4.050 4.050 3.970 0.080 RESID 38 (L): C 177.275 177.275 177.838 -0.563 RESID 38 (L): CA 54.535 54.535 57.688 -3.153 RESID 38 (L): CB 38.448 38.448 41.666 -3.218 RESID 38 (L): H 7.812 7.812 7.499 0.313 RESID 39 (A): N 119.986 119.986 118.536 1.450 RESID 39 (A): HA 4.105 4.105 4.277 -0.172 RESID 39 (A): C 175.721 175.721 178.190 -2.469 RESID 39 (A): CA 50.910 50.910 52.467 -1.557 RESID 39 (A): CB 15.545 15.545 18.863 -3.318 RESID 39 (A): H 7.914 7.914 7.578 0.336 RESID 40 (A): N 118.015 118.015 122.796 -4.781 RESID 40 (A): HA 4.266 4.266 4.156 0.110 RESID 40 (A): C 174.416 174.416 177.990 -3.574 RESID 40 (A): CA 49.886 49.886 53.584 -3.698 RESID 40 (A): CB 16.330 16.330 18.988 -2.658 RESID 40 (A): H 7.302 7.302 7.684 -0.382 RESID 41 (A): N 122.389 122.389 118.543 3.846 RESID 41 (A): HA 4.605 4.605 4.224 0.381 RESID 41 (A): C 172.709 172.709 176.625 -3.916 RESID 41 (A): CA 47.917 47.917 52.114 -4.197 RESID 41 (A): CB 15.072 15.072 20.273 -5.200 RESID 41 (A): H 7.304 7.304 7.537 -0.233 RESID 42 (T): N 113.142 113.142 111.635 1.507 RESID 42 (T): HA 4.422 4.422 4.427 -0.005 RESID 42 (T): C 172.086 172.086 174.456 -2.370 RESID 42 (T): CA 59.772 59.772 62.097 -2.325 RESID 42 (T): CB 66.992 66.992 69.645 -2.653 RESID 42 (T): H 8.663 8.663 8.260 0.403 RESID 43 (T): N 111.501 111.501 114.017 -2.516 RESID 43 (T): HA 4.704 4.704 4.593 0.111 RESID 43 (T): C 172.283 172.283 175.102 -2.819 RESID 43 (T): CA 56.869 56.869 60.362 -3.493 RESID 43 (T): CB 69.211 69.211 71.346 -2.135 RESID 43 (T): H 7.705 7.705 7.491 0.214 RESID 44 (T): N 119.157 119.157 115.337 3.820 RESID 44 (T): HA 3.861 3.861 4.238 -0.377 RESID 44 (T): CA 66.420 66.420 67.180 -0.760 RESID 44 (T): CB 63.702 63.702 67.005 -3.304 RESID 44 (T): H 9.305 9.305 8.411 0.894 RESID 45 (P): HA 4.345 4.345 4.236 0.109 RESID 45 (P): C 177.238 177.238 177.913 -0.675 RESID 45 (P): CA 63.192 63.192 65.080 -1.888 RESID 45 (P): CB 28.232 28.232 31.244 -3.012 RESID 46 (D): N 117.412 117.412 119.578 -2.166 RESID 46 (D): HA 4.571 4.571 4.393 0.178 RESID 46 (D): C 175.358 175.358 178.173 -2.815 RESID 46 (D): CA 54.436 54.436 56.756 -2.320 RESID 46 (D): CB 37.884 37.884 40.388 -2.503 RESID 46 (D): H 7.238 7.238 8.149 -0.911 RESID 47 (R): N 122.342 122.342 118.008 4.334 RESID 47 (R): HA 3.754 3.754 4.042 -0.288 RESID 47 (R): C 176.688 176.688 178.719 -2.031 RESID 47 (R): CA 57.351 57.351 59.038 -1.688 RESID 47 (R): CB 26.606 26.606 30.082 -3.476 RESID 47 (R): H 8.383 8.383 7.504 0.879 RESID 48 (Q): N 120.813 120.813 118.241 2.572 RESID 48 (Q): HA 3.650 3.650 3.940 -0.290 RESID 48 (Q): C 175.354 175.354 177.763 -2.409 RESID 48 (Q): CA 56.742 56.742 58.963 -2.221 RESID 48 (Q): CB 25.406 25.406 28.120 -2.714 RESID 48 (Q): H 8.176 8.176 7.676 0.500 RESID 49 (A): N 122.476 122.476 121.229 1.247 RESID 49 (A): HA 4.224 4.224 3.953 0.272 RESID 49 (A): C 177.581 177.581 179.098 -1.517 RESID 49 (A): CA 52.410 52.410 54.725 -2.316 RESID 49 (A): CB 15.305 15.305 17.912 -2.607 RESID 49 (A): H 8.079 8.079 7.456 0.623 RESID 50 (A): N 121.104 121.104 120.070 1.034 RESID 50 (A): HA 3.686 3.686 3.988 -0.302 RESID 50 (A): C 175.478 175.478 178.731 -3.253 RESID 50 (A): CA 53.344 53.344 55.120 -1.776 RESID 50 (A): CB 14.032 14.032 17.882 -3.850 RESID 50 (A): H 8.494 8.494 7.586 0.908 RESID 51 (C): N 117.063 117.063 114.581 2.482 RESID 51 (C): HA 4.091 4.091 3.981 0.110 RESID 51 (C): C 173.692 173.692 176.333 -2.641 RESID 51 (C): CA 57.660 57.660 60.222 -2.562 RESID 51 (C): CB 34.278 34.278 25.056 9.222 RESID 51 (C): H 7.466 7.466 7.803 -0.337 RESID 52 (N): N 120.867 120.867 118.106 2.761 RESID 52 (N): HA 4.403 4.403 4.725 -0.322 RESID 52 (N): C 176.290 176.290 177.076 -0.786 RESID 52 (N): CA 54.177 54.177 55.703 -1.526 RESID 52 (N): CB 36.302 36.302 38.442 -2.140 RESID 52 (N): H 8.164 8.164 7.302 0.862 RESID 53 (C): N 119.542 119.542 119.870 -0.328 RESID 53 (C): HA 4.543 4.543 4.211 0.332 RESID 53 (C): C 175.294 175.294 176.838 -1.544 RESID 53 (C): CA 53.637 53.637 62.046 -8.409 RESID 53 (C): CB 34.302 34.302 26.043 8.259 RESID 53 (C): H 8.974 8.974 7.715 1.259 RESID 54 (L): N 124.510 124.510 118.698 5.812 RESID 54 (L): HA 3.964 3.964 3.950 0.014 RESID 54 (L): C 175.082 175.082 179.226 -4.144 RESID 54 (L): CA 55.725 55.725 58.196 -2.471 RESID 54 (L): CB 39.035 39.035 40.879 -1.844 RESID 54 (L): H 8.794 8.794 7.842 0.952 RESID 55 (K): N 120.615 120.615 118.698 1.917 RESID 55 (K): HA 3.929 3.929 4.089 -0.160 RESID 55 (K): C 176.860 176.860 178.774 -1.914 RESID 55 (K): CA 57.089 57.089 58.903 -1.814 RESID 55 (K): CB 30.420 30.420 31.659 -1.239 RESID 55 (K): H 8.119 8.119 7.338 0.781 RESID 56 (S): N 113.653 113.653 114.962 -1.309 RESID 56 (S): HA 4.202 4.202 4.197 0.005 RESID 56 (S): C 175.009 175.009 176.752 -1.743 RESID 56 (S): CA 58.397 58.397 61.566 -3.168 RESID 56 (S): CB 60.063 60.063 62.771 -2.708 RESID 56 (S): H 7.746 7.746 7.418 0.328 RESID 57 (A): N 125.184 125.184 123.561 1.623 RESID 57 (A): HA 4.073 4.073 4.043 0.030 RESID 57 (A): C 177.735 177.735 179.406 -1.671 RESID 57 (A): CA 52.222 52.222 54.666 -2.444 RESID 57 (A): CB 14.710 14.710 18.208 -3.498 RESID 57 (A): H 8.370 8.370 7.770 0.600 RESID 58 (A): N 119.288 119.288 120.862 -1.574 RESID 58 (A): HA 3.873 3.873 4.035 -0.162 RESID 58 (A): C 176.201 176.201 179.395 -3.194 RESID 58 (A): CA 52.154 52.154 54.242 -2.088 RESID 58 (A): CB 13.944 13.944 18.396 -4.452 RESID 58 (A): H 8.355 8.355 7.651 0.704 RESID 59 (G): N 101.896 101.896 104.864 -2.968 RESID 59 (G): C 171.619 171.619 174.726 -3.107 RESID 59 (G): CA 43.245 43.245 45.769 -2.524 RESID 59 (G): H 7.613 7.613 8.136 -0.523 RESID 60 (S): N 114.297 114.297 114.472 -0.175 RESID 60 (S): HA 4.548 4.548 4.568 -0.020 RESID 60 (S): C 171.232 171.232 173.971 -2.739 RESID 60 (S): CA 55.817 55.817 57.404 -1.587 RESID 60 (S): CB 61.793 61.793 64.274 -2.481 RESID 60 (S): H 7.570 7.570 7.995 -0.425 RESID 61 (I): N 125.096 125.096 125.936 -0.840 RESID 61 (I): HA 4.272 4.272 4.512 -0.240 RESID 61 (I): C 170.966 170.966 174.419 -3.453 RESID 61 (I): CA 56.364 56.364 58.273 -1.909 RESID 61 (I): CB 36.307 36.307 39.082 -2.775 RESID 61 (I): H 7.222 7.222 7.496 -0.274 RESID 62 (P): HA 4.317 4.317 4.404 -0.087 RESID 62 (P): C 173.935 173.935 176.265 -2.330 RESID 62 (P): CA 60.634 60.634 63.236 -2.602 RESID 62 (P): CB 29.399 29.399 31.804 -2.405 RESID 63 (K): N 115.837 115.837 117.403 -1.566 RESID 63 (K): HA 3.916 3.916 3.837 0.079 RESID 63 (K): C 172.800 172.800 176.326 -3.526 RESID 63 (K): CA 53.303 53.303 56.714 -3.411 RESID 63 (K): CB 26.973 26.973 30.299 -3.326 RESID 63 (K): H 8.584 8.584 8.534 0.050 RESID 64 (L): N 118.672 118.672 119.762 -1.090 RESID 64 (L): HA 3.625 3.625 4.043 -0.418 RESID 64 (L): C 173.690 173.690 176.397 -2.707 RESID 64 (L): CA 53.929 53.929 55.837 -1.908 RESID 64 (L): CB 39.878 39.878 42.249 -2.371 RESID 64 (L): H 7.116 7.116 7.475 -0.359 RESID 65 (N): N 125.562 125.562 126.305 -0.743 RESID 65 (N): HA 4.879 4.879 4.947 -0.068 RESID 65 (N): C 174.338 174.338 175.641 -1.303 RESID 65 (N): CA 48.862 48.862 51.156 -2.293 RESID 65 (N): CB 34.238 34.238 38.795 -4.558 RESID 65 (N): H 9.348 9.348 8.204 1.144 RESID 66 (T): N 118.448 118.448 117.076 1.372 RESID 66 (T): HA 3.840 3.840 3.945 -0.105 RESID 66 (T): C 174.820 174.820 175.204 -0.384 RESID 66 (T): CA 62.576 62.576 64.812 -2.236 RESID 66 (T): CB 65.348 65.348 68.519 -3.171 RESID 66 (T): H 8.735 8.735 8.300 0.435 RESID 67 (N): N 121.545 121.545 118.294 3.251 RESID 67 (N): HA 4.460 4.460 4.374 0.086 RESID 67 (N): C 174.825 174.825 177.168 -2.343 RESID 67 (N): CA 53.781 53.781 56.137 -2.356 RESID 67 (N): CB 35.495 35.495 38.265 -2.770 RESID 67 (N): H 8.229 8.229 8.093 0.136 RESID 68 (N): N 122.399 122.399 118.752 3.647 RESID 68 (N): HA 4.463 4.463 4.447 0.016 RESID 68 (N): C 175.357 175.357 176.485 -1.128 RESID 68 (N): CA 52.009 52.009 55.639 -3.630 RESID 68 (N): CB 32.853 32.853 37.845 -4.992 RESID 68 (N): H 7.153 7.153 7.859 -0.706 RESID 69 (A): N 123.588 123.588 121.045 2.543 RESID 69 (A): HA 3.930 3.930 4.010 -0.080 RESID 69 (A): C 175.919 175.919 178.766 -2.847 RESID 69 (A): CA 53.087 53.087 54.756 -1.669 RESID 69 (A): CB 14.867 14.867 18.366 -3.499 RESID 69 (A): H 7.942 7.942 7.343 0.599 RESID 70 (A): N 117.736 117.736 120.305 -2.569 RESID 70 (A): HA 4.250 4.250 4.100 0.150 RESID 70 (A): C 176.704 176.704 178.385 -1.681 RESID 70 (A): CA 51.706 51.706 54.464 -2.758 RESID 70 (A): CB 15.507 15.507 18.742 -3.235 RESID 70 (A): H 7.574 7.574 7.492 0.082 RESID 71 (A): N 117.858 117.858 120.707 -2.849 RESID 71 (A): HA 4.321 4.321 4.367 -0.046 RESID 71 (A): C 175.190 175.190 179.397 -4.207 RESID 71 (A): CA 50.142 50.142 53.734 -3.592 RESID 71 (A): CB 16.908 16.908 18.286 -1.378 RESID 71 (A): H 7.676 7.676 7.342 0.334 RESID 72 (L): N 117.566 117.566 121.667 -4.101 RESID 72 (L): HA 4.097 4.097 4.136 -0.039 RESID 72 (L): C 170.406 170.406 175.936 -5.530 RESID 72 (L): CA 57.688 57.688 60.502 -2.814 RESID 72 (L): CB 36.632 36.632 40.337 -3.705 RESID 72 (L): H 7.494 7.494 7.800 -0.306 RESID 73 (P): HA 3.793 3.793 4.263 -0.470 RESID 73 (P): C 176.416 176.416 179.026 -2.610 RESID 73 (P): CA 64.431 64.431 65.458 -1.027 RESID 73 (P): CB 27.928 27.928 30.946 -3.018 RESID 74 (G): N 106.170 106.170 107.494 -1.324 RESID 74 (G): C 176.081 176.081 177.117 -1.036 RESID 74 (G): CA 44.577 44.577 47.132 -2.555 RESID 74 (G): H 8.374 8.374 7.962 0.412 RESID 75 (K): N 121.379 121.379 120.806 0.573 RESID 75 (K): HA 4.162 4.162 4.181 -0.019 RESID 75 (K): C 175.735 175.735 177.282 -1.547 RESID 75 (K): CA 56.053 56.053 58.179 -2.126 RESID 75 (K): CB 30.087 30.087 31.928 -1.841 RESID 75 (K): H 8.417 8.417 8.579 -0.162 RESID 76 (C): N 115.021 115.021 116.552 -1.531 RESID 76 (C): HA 4.895 4.895 4.513 0.382 RESID 76 (C): C 172.300 172.300 174.771 -2.471 RESID 76 (C): CA 49.730 49.730 58.454 -8.724 RESID 76 (C): CB 32.817 32.817 26.757 6.060 RESID 76 (C): H 7.756 7.756 7.614 0.142 RESID 77 (G): N 109.352 109.352 110.526 -1.174 RESID 77 (G): C 171.753 171.753 174.395 -2.642 RESID 77 (G): CA 43.794 43.794 46.063 -2.269 RESID 77 (G): H 7.894 7.894 8.171 -0.277 RESID 78 (V): N 115.528 115.528 115.755 -0.227 RESID 78 (V): HA 4.491 4.491 4.525 -0.034 RESID 78 (V): C 171.256 171.256 174.833 -3.577 RESID 78 (V): CA 56.800 56.800 59.475 -2.675 RESID 78 (V): CB 31.741 31.741 33.590 -1.849 RESID 78 (V): H 8.137 8.137 7.727 0.410 RESID 79 (S): N 116.418 116.418 119.832 -3.414 RESID 79 (S): HA 4.583 4.583 4.750 -0.167 RESID 79 (S): C 170.681 170.681 174.488 -3.807 RESID 79 (S): CA 54.258 54.258 57.425 -3.167 RESID 79 (S): CB 61.468 61.468 63.960 -2.492 RESID 79 (S): H 8.124 8.124 8.364 -0.240 RESID 80 (I): N 120.257 120.257 121.972 -1.715 RESID 80 (I): HA 4.639 4.639 4.530 0.109 RESID 80 (I): C 172.830 172.830 174.029 -1.199 RESID 80 (I): CA 55.333 55.333 56.983 -1.651 RESID 80 (I): CB 38.093 38.093 37.126 0.967 RESID 80 (I): H 8.089 8.089 8.209 -0.120 RESID 81 (P): HA 4.547 4.547 4.382 0.165 RESID 81 (P): C 171.325 171.325 175.357 -4.032 RESID 81 (P): CA 60.903 60.903 63.759 -2.856 RESID 81 (P): CB 27.693 27.693 32.287 -4.594 RESID 82 (Y): N 115.259 115.259 113.156 2.103 RESID 82 (Y): HA 4.732 4.732 4.776 -0.044 RESID 82 (Y): C 170.187 170.187 174.029 -3.842 RESID 82 (Y): CA 51.930 51.930 55.480 -3.550 RESID 82 (Y): CB 37.275 37.275 39.665 -2.390 RESID 82 (Y): H 6.642 6.642 7.217 -0.575 RESID 83 (K): N 116.992 116.992 120.720 -3.728 RESID 83 (K): HA 4.464 4.464 4.488 -0.024 RESID 83 (K): C 174.342 174.342 175.913 -1.571 RESID 83 (K): CA 51.653 51.653 55.417 -3.764 RESID 83 (K): CB 31.513 31.513 33.524 -2.011 RESID 83 (K): H 8.301 8.301 8.332 -0.031 RESID 84 (I): N 126.906 126.906 119.206 7.700 RESID 84 (I): HA 3.913 3.913 4.283 -0.370 RESID 84 (I): C 170.945 170.945 175.448 -4.503 RESID 84 (I): CA 59.761 59.761 60.711 -0.950 RESID 84 (I): CB 33.534 33.534 37.521 -3.987 RESID 84 (I): H 9.304 9.304 8.552 0.752 RESID 85 (S): N 120.246 120.246 116.093 4.153 RESID 85 (S): HA 4.563 4.563 4.699 -0.136 RESID 85 (S): C 171.695 171.695 175.753 -4.058 RESID 85 (S): CA 53.394 53.394 56.963 -3.569 RESID 85 (S): CB 61.638 61.638 65.255 -3.617 RESID 85 (S): H 7.256 7.256 7.487 -0.231 RESID 86 (T): N 115.458 115.458 116.644 -1.186 RESID 86 (T): HA 4.147 4.147 4.186 -0.039 RESID 86 (T): C 172.663 172.663 175.033 -2.370 RESID 86 (T): CA 61.527 61.527 64.649 -3.122 RESID 86 (T): CB 65.858 65.858 68.746 -2.889 RESID 86 (T): H 8.819 8.819 8.536 0.283 RESID 87 (S): N 114.029 114.029 114.458 -0.429 RESID 87 (S): HA 4.524 4.524 4.577 -0.053 RESID 87 (S): C 172.010 172.010 174.810 -2.800 RESID 87 (S): CA 55.408 55.408 58.055 -2.647 RESID 87 (S): CB 61.144 61.144 63.247 -2.103 RESID 87 (S): H 8.239 8.239 7.885 0.354 RESID 88 (T): N 120.831 120.831 120.063 0.768 RESID 88 (T): HA 3.808 3.808 4.298 -0.490 RESID 88 (T): C 181.273 181.273 174.344 6.929 RESID 88 (T): CA 61.409 61.409 63.480 -2.071 RESID 88 (T): CB 67.556 67.556 69.470 -1.914 RESID 88 (T): H 7.142 7.142 7.252 -0.110 RESID 89 (N): N 124.818 124.818 123.001 1.817 RESID 89 (N): HA 4.819 4.819 4.747 0.072 RESID 89 (N): C 173.325 173.325 176.214 -2.889 RESID 89 (N): CA 48.483 48.483 52.942 -4.459 RESID 89 (N): CB 34.958 34.958 38.432 -3.474 RESID 89 (N): H 8.754 8.754 8.607 0.147 RESID 90 (C): N 123.361 123.361 119.957 3.404 RESID 90 (C): HA 4.174 4.174 4.377 -0.203 RESID 90 (C): C 172.573 172.573 176.341 -3.768 RESID 90 (C): CA 54.158 54.158 60.125 -5.967 RESID 90 (C): CB 36.687 36.687 26.508 10.179 RESID 90 (C): H 8.790 8.790 7.891 0.899 RESID 91 (N): N 115.199 115.199 117.970 -2.771 RESID 91 (N): HA 4.578 4.578 4.526 0.052 RESID 91 (N): C 173.584 173.584 176.210 -2.626 RESID 91 (N): CA 52.264 52.264 55.637 -3.373 RESID 91 (N): CB 35.690 35.690 37.882 -2.192 RESID 91 (N): H 8.320 8.320 8.748 -0.428 RESID 92 (T): N 107.497 107.497 109.585 -2.088 RESID 92 (T): HA 4.388 4.388 4.334 0.054 RESID 92 (T): C 171.702 171.702 175.428 -3.726 RESID 92 (T): CA 58.280 58.280 62.696 -4.415 RESID 92 (T): CB 66.107 66.107 70.294 -4.187 RESID 92 (T): H 7.338 7.338 7.416 -0.078 RESID 93 (V): N 123.151 123.151 123.643 -0.492 RESID 93 (V): HA 3.667 3.667 3.858 -0.191 RESID 93 (V): C 172.207 172.207 175.821 -3.614 RESID 93 (V): CA 59.846 59.846 63.835 -3.989 RESID 93 (V): CB 29.999 29.999 31.073 -1.074 RESID 93 (V): H 6.806 6.806 7.282 -0.476 RESID 94 (R): N 127.129 127.129 127.420 -0.291 RESID 94 (R): HA 4.339 4.339 4.460 -0.121 RESID 94 (R): C 171.859 171.859 176.277 -4.418 RESID 94 (R): CA 52.395 52.395 55.310 -2.915 RESID 94 (R): CB 26.973 26.973 30.875 -3.902 RESID 94 (R): H 8.201 8.201 8.161 0.040 N HA C CA CB H RESID 3 (S): 0.531 0.107 -2.769 -3.573 -2.842 0.329 RESID 4 (C): -5.629 0.301 -2.108 -8.392 3.943 0.189 RESID 5 (G): 3.742 ----- -1.556 -2.806 ----- 0.802 RESID 6 (T): 2.522 -0.398 -3.597 -2.065 -3.507 -0.106 RESID 7 (V): -1.089 -0.040 -3.665 -2.832 -2.516 -0.081 RESID 8 (S): -1.300 -0.223 -2.059 -1.958 -3.764 0.505 RESID 9 (A): 1.590 0.061 -1.267 -2.343 -2.892 0.115 RESID 10 (D): 0.926 -0.106 -4.000 -2.609 -5.758 0.086 RESID 11 (L): -5.203 -0.001 -2.541 -4.698 -1.598 0.077 RESID 12 (A): 1.271 0.223 -2.750 -2.703 -2.859 -0.350 RESID 13 (P): ----- 0.186 -1.739 -2.548 -2.431 ----- RESID 14 (C): -1.865 -0.039 -4.087 -7.939 12.235 1.297 RESID 15 (V): -0.486 -0.287 -3.891 0.257 -2.547 -0.072 RESID 16 (T): -1.870 -0.073 -1.418 -2.138 -3.441 0.096 RESID 17 (Y): 3.249 -0.055 -3.272 -2.103 -2.866 0.091 RESID 18 (L): 0.714 -0.044 -5.879 -3.116 -3.342 0.382 RESID 19 (Q): -0.280 0.307 -3.015 -3.729 -1.566 -0.330 RESID 20 (A): 3.428 -0.092 -4.244 -1.140 -3.037 0.118 RESID 21 (P): ----- -0.010 -3.111 -2.350 -2.619 ----- RESID 22 (N): -0.643 0.198 -3.266 -4.295 -2.764 -0.214 RESID 23 (N): -2.782 0.016 -2.888 -3.201 -4.558 -0.003 RESID 24 (A): 0.337 -0.137 -2.570 -2.356 -1.765 -0.168 RESID 25 (S): 1.235 0.398 8.911 -2.483 -3.180 0.468 RESID 26 (P): ----- -0.375 ----- -3.640 -3.539 ----- RESID 27 (P): ----- 0.229 ----- -2.407 -2.255 ----- RESID 28 (P): ----- 0.164 ----- -2.353 -3.397 ----- RESID 29 (P): ----- 0.190 -1.620 -2.726 -2.679 ----- RESID 30 (C): -3.159 0.165 -4.795 -5.905 8.886 -0.084 RESID 31 (C): -4.077 0.606 -2.575 -11.744 3.947 -1.081 RESID 32 (A): 0.442 0.085 -1.710 -2.647 -2.825 0.206 RESID 33 (G): 1.976 ----- -3.366 -2.432 ----- -0.048 RESID 34 (V): -0.303 -0.211 -3.850 -2.304 -2.638 0.439 RESID 35 (K): 0.056 -0.233 -1.707 -1.021 -2.117 0.281 RESID 36 (K): -0.315 -0.133 -1.317 -1.470 -2.159 0.480 RESID 37 (L): 2.319 0.056 -3.079 -1.855 -3.102 0.463 RESID 38 (L): -1.465 0.080 -0.563 -3.153 -3.218 0.313 RESID 39 (A): 1.450 -0.172 -2.469 -1.557 -3.318 0.336 RESID 40 (A): -4.781 0.110 -3.574 -3.698 -2.658 -0.382 RESID 41 (A): 3.846 0.381 -3.916 -4.197 -5.200 -0.233 RESID 42 (T): 1.507 -0.005 -2.370 -2.325 -2.653 0.403 RESID 43 (T): -2.516 0.111 -2.819 -3.493 -2.135 0.214 RESID 44 (T): 3.820 -0.377 ----- -0.760 -3.304 0.894 RESID 45 (P): ----- 0.109 -0.675 -1.888 -3.012 ----- RESID 46 (D): -2.166 0.178 -2.815 -2.320 -2.503 -0.911 RESID 47 (R): 4.334 -0.288 -2.031 -1.688 -3.476 0.879 RESID 48 (Q): 2.572 -0.290 -2.409 -2.221 -2.714 0.500 RESID 49 (A): 1.247 0.272 -1.517 -2.316 -2.607 0.623 RESID 50 (A): 1.034 -0.302 -3.253 -1.776 -3.850 0.908 RESID 51 (C): 2.482 0.110 -2.641 -2.562 9.222 -0.337 RESID 52 (N): 2.761 -0.322 -0.786 -1.526 -2.140 0.862 RESID 53 (C): -0.328 0.332 -1.544 -8.409 8.259 1.259 RESID 54 (L): 5.812 0.014 -4.144 -2.471 -1.844 0.952 RESID 55 (K): 1.917 -0.160 -1.914 -1.814 -1.239 0.781 RESID 56 (S): -1.309 0.005 -1.743 -3.168 -2.708 0.328 RESID 57 (A): 1.623 0.030 -1.671 -2.444 -3.498 0.600 RESID 58 (A): -1.574 -0.162 -3.194 -2.088 -4.452 0.704 RESID 59 (G): -2.968 ----- -3.107 -2.524 ----- -0.523 RESID 60 (S): -0.175 -0.020 -2.739 -1.587 -2.481 -0.425 RESID 61 (I): -0.840 -0.240 -3.453 -1.909 -2.775 -0.274 RESID 62 (P): ----- -0.087 -2.330 -2.602 -2.405 ----- RESID 63 (K): -1.566 0.079 -3.526 -3.411 -3.326 0.050 RESID 64 (L): -1.090 -0.418 -2.707 -1.908 -2.371 -0.359 RESID 65 (N): -0.743 -0.068 -1.303 -2.293 -4.558 1.144 RESID 66 (T): 1.372 -0.105 -0.384 -2.236 -3.171 0.435 RESID 67 (N): 3.251 0.086 -2.343 -2.356 -2.770 0.136 RESID 68 (N): 3.647 0.016 -1.128 -3.630 -4.992 -0.706 RESID 69 (A): 2.543 -0.080 -2.847 -1.669 -3.499 0.599 RESID 70 (A): -2.569 0.150 -1.681 -2.758 -3.235 0.082 RESID 71 (A): -2.849 -0.046 -4.207 -3.592 -1.378 0.334 RESID 72 (L): -4.101 -0.039 -5.530 -2.814 -3.705 -0.306 RESID 73 (P): ----- -0.470 -2.610 -1.027 -3.018 ----- RESID 74 (G): -1.324 ----- -1.036 -2.555 ----- 0.412 RESID 75 (K): 0.573 -0.019 -1.547 -2.126 -1.841 -0.162 RESID 76 (C): -1.531 0.382 -2.471 -8.724 6.060 0.142 RESID 77 (G): -1.174 ----- -2.642 -2.269 ----- -0.277 RESID 78 (V): -0.227 -0.034 -3.577 -2.675 -1.849 0.410 RESID 79 (S): -3.414 -0.167 -3.807 -3.167 -2.492 -0.240 RESID 80 (I): -1.715 0.109 -1.199 -1.651 0.967 -0.120 RESID 81 (P): ----- 0.165 -4.032 -2.856 -4.594 ----- RESID 82 (Y): 2.103 -0.044 -3.842 -3.550 -2.390 -0.575 RESID 83 (K): -3.728 -0.024 -1.571 -3.764 -2.011 -0.031 RESID 84 (I): 7.700 -0.370 -4.503 -0.950 -3.987 0.752 RESID 85 (S): 4.153 -0.136 -4.058 -3.569 -3.617 -0.231 RESID 86 (T): -1.186 -0.039 -2.370 -3.122 -2.889 0.283 RESID 87 (S): -0.429 -0.053 -2.800 -2.647 -2.103 0.354 RESID 88 (T): 0.768 -0.490 6.929 -2.071 -1.914 -0.110 RESID 89 (N): 1.817 0.072 -2.889 -4.459 -3.474 0.147 RESID 90 (C): 3.404 -0.203 -3.768 -5.967 10.179 0.899 RESID 91 (N): -2.771 0.052 -2.626 -3.373 -2.192 -0.428 RESID 92 (T): -2.088 0.054 -3.726 -4.415 -4.187 -0.078 RESID 93 (V): -0.492 -0.191 -3.614 -3.989 -1.074 -0.476 RESID 94 (R): -0.291 -0.121 -4.418 -2.915 -3.902 0.040 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 83 Average Difference: -0.134 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 98 Average Difference: 0.000 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 3.178 ppm Count: 89 Average Difference: 2.519 +/- 1.949 ppm DATA CS_STAT_INFO CA RMS: 3.469 ppm Count: 93 Average Difference: 2.980 +/- 1.786 ppm DATA CS_STAT_INFO CB RMS: 3.836 ppm Count: 88 Average Difference: 1.901 +/- 3.351 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 83 Average Difference: -0.160 +/- 0.480 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 121.203 2.235 RESID 2 (L): HA 4.344 4.344 4.651 -0.307 RESID 2 (L): C 172.388 172.388 176.115 -3.727 RESID 2 (L): CA 52.560 52.560 55.004 -2.444 RESID 2 (L): CB 40.603 40.603 42.348 -1.745 RESID 2 (L): H 8.368 8.368 8.555 -0.187 RESID 3 (S): N 119.868 119.868 119.204 0.664 RESID 3 (S): HA 4.748 4.748 4.718 0.030 RESID 3 (S): C 173.163 173.163 175.640 -2.477 RESID 3 (S): CA 53.523 53.523 57.319 -3.796 RESID 3 (S): CB 62.412 62.412 65.677 -3.265 RESID 3 (S): H 8.550 8.550 8.262 0.288 RESID 4 (C): N 120.408 120.408 126.918 -6.510 RESID 4 (C): HA 4.586 4.586 4.318 0.268 RESID 4 (C): C 175.067 175.067 177.013 -1.946 RESID 4 (C): CA 52.166 52.166 60.866 -8.700 RESID 4 (C): CB 30.372 30.372 26.655 3.717 RESID 4 (C): H 9.222 9.222 9.120 0.102 RESID 5 (G): N 110.663 110.663 107.110 3.553 RESID 5 (G): C 174.023 174.023 175.206 -1.183 RESID 5 (G): CA 44.577 44.577 47.413 -2.836 RESID 5 (G): H 8.721 8.721 8.107 0.614 RESID 6 (T): N 118.884 118.884 115.904 2.980 RESID 6 (T): HA 4.031 4.031 4.510 -0.479 RESID 6 (T): C 172.782 172.782 175.923 -3.141 RESID 6 (T): CA 62.801 62.801 64.182 -1.381 RESID 6 (T): CB 65.896 65.896 69.610 -3.714 RESID 6 (T): H 7.676 7.676 7.807 -0.131 RESID 7 (V): N 120.789 120.789 122.936 -2.147 RESID 7 (V): HA 3.607 3.607 3.743 -0.136 RESID 7 (V): C 174.356 174.356 178.069 -3.713 RESID 7 (V): CA 63.774 63.774 65.258 -1.484 RESID 7 (V): CB 28.610 28.610 31.145 -2.535 RESID 7 (V): H 7.280 7.280 7.379 -0.099 RESID 8 (S): N 114.047 114.047 115.165 -1.118 RESID 8 (S): HA 3.858 3.858 4.131 -0.273 RESID 8 (S): C 173.948 173.948 176.141 -2.193 RESID 8 (S): CA 59.791 59.791 61.654 -1.863 RESID 8 (S): CB 59.242 59.242 62.777 -3.535 RESID 8 (S): H 8.501 8.501 7.968 0.533 RESID 9 (A): N 123.669 123.669 123.204 0.465 RESID 9 (A): HA 4.165 4.165 4.079 0.086 RESID 9 (A): C 177.740 177.740 179.530 -1.790 RESID 9 (A): CA 52.218 52.218 54.870 -2.652 RESID 9 (A): CB 15.348 15.348 18.140 -2.792 RESID 9 (A): H 7.685 7.685 7.387 0.298 RESID 10 (D): N 118.653 118.653 117.543 1.110 RESID 10 (D): HA 4.414 4.414 4.459 -0.045 RESID 10 (D): C 173.327 173.327 177.674 -4.347 RESID 10 (D): CA 53.357 53.357 55.940 -2.583 RESID 10 (D): CB 35.579 35.579 40.644 -5.065 RESID 10 (D): H 8.161 8.161 7.805 0.356 RESID 11 (L): N 115.104 115.104 120.529 -5.425 RESID 11 (L): HA 4.183 4.183 4.178 0.005 RESID 11 (L): C 175.206 175.206 177.752 -2.546 RESID 11 (L): CA 51.360 51.360 55.905 -4.545 RESID 11 (L): CB 40.185 40.185 41.320 -1.135 RESID 11 (L): H 7.731 7.731 7.309 0.422 RESID 12 (A): N 124.133 124.133 122.613 1.520 RESID 12 (A): HA 4.309 4.309 4.131 0.178 RESID 12 (A): C 174.540 174.540 176.971 -2.431 RESID 12 (A): CA 54.075 54.075 56.781 -2.706 RESID 12 (A): CB 13.256 13.256 16.459 -3.203 RESID 12 (A): H 7.481 7.481 7.835 -0.354 RESID 13 (P): HA 4.674 4.674 4.480 0.194 RESID 13 (P): C 174.824 174.824 176.608 -1.784 RESID 13 (P): CA 61.982 61.982 64.489 -2.506 RESID 13 (P): CB 28.804 28.804 31.241 -2.437 RESID 14 (C): N 114.225 114.225 116.106 -1.881 RESID 14 (C): HA 4.722 4.722 4.696 0.026 RESID 14 (C): C 172.376 172.376 176.469 -4.093 RESID 14 (C): CA 51.481 51.481 59.651 -8.171 RESID 14 (C): CB 39.508 39.508 27.465 12.043 RESID 14 (C): H 8.938 8.938 7.672 1.266 RESID 15 (V): N 122.488 122.488 122.472 0.016 RESID 15 (V): HA 3.350 3.350 3.655 -0.305 RESID 15 (V): C 173.644 173.644 177.630 -3.986 RESID 15 (V): CA 66.608 66.608 65.719 0.889 RESID 15 (V): CB 28.692 28.692 31.021 -2.329 RESID 15 (V): H 7.767 7.767 7.789 -0.022 RESID 16 (T): N 112.169 112.169 114.780 -2.611 RESID 16 (T): HA 4.012 4.012 3.901 0.111 RESID 16 (T): C 175.021 175.021 176.355 -1.334 RESID 16 (T): CA 63.879 63.879 66.469 -2.590 RESID 16 (T): CB 65.364 65.364 68.839 -3.475 RESID 16 (T): H 8.258 8.258 8.064 0.194 RESID 17 (Y): N 124.563 124.563 121.235 3.328 RESID 17 (Y): HA 4.265 4.265 4.328 -0.063 RESID 17 (Y): C 174.326 174.326 177.714 -3.388 RESID 17 (Y): CA 58.001 58.001 60.127 -2.126 RESID 17 (Y): CB 35.252 35.252 38.178 -2.926 RESID 17 (Y): H 8.280 8.280 8.211 0.069 RESID 18 (L): N 119.213 119.213 119.310 -0.097 RESID 18 (L): HA 3.630 3.630 3.672 -0.042 RESID 18 (L): C 172.858 172.858 178.611 -5.753 RESID 18 (L): CA 54.171 54.171 57.329 -3.158 RESID 18 (L): CB 38.310 38.310 41.547 -3.237 RESID 18 (L): H 8.394 8.394 7.895 0.499 RESID 19 (Q): N 114.782 114.782 115.169 -0.387 RESID 19 (Q): HA 4.582 4.582 4.429 0.153 RESID 19 (Q): C 172.754 172.754 175.823 -3.069 RESID 19 (Q): CA 52.320 52.320 56.013 -3.693 RESID 19 (Q): CB 27.954 27.954 29.787 -1.833 RESID 19 (Q): H 7.319 7.319 7.687 -0.368 RESID 20 (A): N 126.473 126.473 123.057 3.416 RESID 20 (A): HA 4.494 4.494 4.593 -0.099 RESID 20 (A): C 171.072 171.072 175.231 -4.159 RESID 20 (A): CA 48.862 48.862 50.022 -1.160 RESID 20 (A): CB 15.610 15.610 18.673 -3.063 RESID 20 (A): H 7.292 7.292 7.207 0.085 RESID 21 (P): HA 4.440 4.440 4.458 -0.018 RESID 21 (P): C 174.052 174.052 177.113 -3.061 RESID 21 (P): CA 59.522 59.522 61.883 -2.361 RESID 21 (P): CB 29.853 29.853 32.319 -2.466 RESID 22 (N): N 117.448 117.448 118.106 -0.658 RESID 22 (N): HA 4.754 4.754 4.569 0.185 RESID 22 (N): C 173.299 173.299 176.604 -3.305 RESID 22 (N): CA 51.478 51.478 55.617 -4.139 RESID 22 (N): CB 35.291 35.291 37.786 -2.495 RESID 22 (N): H 8.466 8.466 8.717 -0.251 RESID 23 (N): N 113.171 113.171 116.666 -3.495 RESID 23 (N): HA 4.555 4.555 4.552 0.003 RESID 23 (N): C 172.210 172.210 174.930 -2.720 RESID 23 (N): CA 50.626 50.626 53.635 -3.009 RESID 23 (N): CB 34.278 34.278 38.764 -4.486 RESID 23 (N): H 8.187 8.187 8.200 -0.013 RESID 24 (A): N 122.578 122.578 122.317 0.261 RESID 24 (A): HA 4.394 4.394 4.533 -0.139 RESID 24 (A): C 173.708 173.708 176.398 -2.690 RESID 24 (A): CA 49.696 49.696 52.032 -2.336 RESID 24 (A): CB 18.288 18.288 20.009 -1.722 RESID 24 (A): H 7.381 7.381 7.595 -0.214 RESID 25 (S): N 115.237 115.237 114.189 1.048 RESID 25 (S): HA 4.922 4.922 4.619 0.303 RESID 25 (S): C 181.107 181.107 172.363 8.744 RESID 25 (S): CA 53.033 53.033 55.609 -2.576 RESID 25 (S): CB 61.549 61.549 64.529 -2.980 RESID 25 (S): H 8.649 8.649 8.234 0.415 RESID 26 (P): HA 4.014 4.014 4.298 -0.284 RESID 26 (P): CA 57.292 57.292 60.932 -3.640 RESID 26 (P): CB 27.450 27.450 30.932 -3.482 RESID 27 (P): HA 4.881 4.881 4.718 0.163 RESID 27 (P): CA 58.500 58.500 60.914 -2.414 RESID 27 (P): CB 28.489 28.489 30.828 -2.339 RESID 28 (P): HA 4.421 4.421 4.250 0.171 RESID 28 (P): CA 64.505 64.505 66.516 -2.011 RESID 28 (P): CB 26.217 26.217 29.798 -3.581 RESID 29 (P): HA 4.477 4.477 4.417 0.060 RESID 29 (P): C 177.330 177.330 178.610 -1.280 RESID 29 (P): CA 62.883 62.883 65.160 -2.277 RESID 29 (P): CB 28.301 28.301 31.161 -2.860 RESID 30 (C): N 114.694 114.694 117.980 -3.286 RESID 30 (C): HA 4.456 4.456 4.247 0.209 RESID 30 (C): C 172.260 172.260 176.568 -4.308 RESID 30 (C): CA 55.585 55.585 61.892 -6.307 RESID 30 (C): CB 34.602 34.602 26.090 8.512 RESID 30 (C): H 7.637 7.637 7.631 0.006 RESID 31 (C): N 116.335 116.335 121.047 -4.712 RESID 31 (C): HA 4.607 4.607 4.078 0.529 RESID 31 (C): C 174.401 174.401 177.311 -2.910 RESID 31 (C): CA 51.858 51.858 63.561 -11.703 RESID 31 (C): CB 29.979 29.979 25.660 4.319 RESID 31 (C): H 7.083 7.083 8.079 -0.996 RESID 32 (A): N 121.738 121.738 121.565 0.173 RESID 32 (A): HA 4.070 4.070 3.971 0.099 RESID 32 (A): C 177.730 177.730 179.428 -1.698 RESID 32 (A): CA 52.557 52.557 55.394 -2.837 RESID 32 (A): CB 15.204 15.204 17.943 -2.739 RESID 32 (A): H 8.481 8.481 7.843 0.638 RESID 33 (G): N 108.715 108.715 106.344 2.371 RESID 33 (G): C 172.825 172.825 176.319 -3.494 RESID 33 (G): CA 44.748 44.748 47.232 -2.484 RESID 33 (G): H 7.683 7.683 7.789 -0.106 RESID 34 (V): N 121.079 121.079 121.311 -0.232 RESID 34 (V): HA 3.489 3.489 3.723 -0.234 RESID 34 (V): C 174.764 174.764 178.509 -3.745 RESID 34 (V): CA 63.930 63.930 66.383 -2.453 RESID 34 (V): CB 29.037 29.037 31.595 -2.558 RESID 34 (V): H 8.085 8.085 7.512 0.573 RESID 35 (K): N 117.845 117.845 119.294 -1.449 RESID 35 (K): HA 3.814 3.814 4.082 -0.268 RESID 35 (K): C 176.677 176.677 179.176 -2.499 RESID 35 (K): CA 57.849 57.849 59.225 -1.376 RESID 35 (K): CB 29.635 29.635 31.954 -2.319 RESID 35 (K): H 8.089 8.089 7.733 0.356 RESID 36 (K): N 120.507 120.507 120.550 -0.043 RESID 36 (K): HA 3.946 3.946 4.108 -0.162 RESID 36 (K): C 176.481 176.481 178.419 -1.938 RESID 36 (K): CA 56.889 56.889 58.946 -2.057 RESID 36 (K): CB 29.999 29.999 32.387 -2.388 RESID 36 (K): H 7.940 7.940 7.795 0.145 RESID 37 (L): N 121.929 121.929 120.670 1.259 RESID 37 (L): HA 4.012 4.012 4.112 -0.099 RESID 37 (L): C 175.490 175.490 177.966 -2.476 RESID 37 (L): CA 55.567 55.567 56.876 -1.309 RESID 37 (L): CB 38.621 38.621 41.016 -2.394 RESID 37 (L): H 7.882 7.882 7.557 0.325 RESID 38 (L): N 117.061 117.061 119.212 -2.151 RESID 38 (L): HA 4.050 4.050 4.037 0.013 RESID 38 (L): C 177.275 177.275 178.172 -0.897 RESID 38 (L): CA 54.535 54.535 57.324 -2.789 RESID 38 (L): CB 38.448 38.448 40.953 -2.505 RESID 38 (L): H 7.812 7.812 7.449 0.363 RESID 39 (A): N 119.986 119.986 118.222 1.764 RESID 39 (A): HA 4.105 4.105 4.257 -0.152 RESID 39 (A): C 175.721 175.721 178.091 -2.370 RESID 39 (A): CA 50.910 50.910 52.729 -1.819 RESID 39 (A): CB 15.545 15.545 19.367 -3.822 RESID 39 (A): H 7.914 7.914 7.581 0.333 RESID 40 (A): N 118.015 118.015 122.004 -3.989 RESID 40 (A): HA 4.266 4.266 4.110 0.156 RESID 40 (A): C 174.416 174.416 177.890 -3.474 RESID 40 (A): CA 49.886 49.886 53.643 -3.757 RESID 40 (A): CB 16.330 16.330 19.414 -3.084 RESID 40 (A): H 7.302 7.302 7.610 -0.308 RESID 41 (A): N 122.389 122.389 119.118 3.271 RESID 41 (A): HA 4.605 4.605 4.218 0.387 RESID 41 (A): C 172.709 172.709 176.315 -3.606 RESID 41 (A): CA 47.917 47.917 52.075 -4.157 RESID 41 (A): CB 15.072 15.072 19.831 -4.759 RESID 41 (A): H 7.304 7.304 7.441 -0.137 RESID 42 (T): N 113.142 113.142 112.316 0.826 RESID 42 (T): HA 4.422 4.422 4.439 -0.017 RESID 42 (T): C 172.086 172.086 174.559 -2.473 RESID 42 (T): CA 59.772 59.772 62.636 -2.864 RESID 42 (T): CB 66.992 66.992 70.258 -3.266 RESID 42 (T): H 8.663 8.663 8.204 0.459 RESID 43 (T): N 111.501 111.501 112.538 -1.037 RESID 43 (T): HA 4.704 4.704 4.576 0.128 RESID 43 (T): C 172.283 172.283 175.140 -2.857 RESID 43 (T): CA 56.869 56.869 60.070 -3.201 RESID 43 (T): CB 69.211 69.211 70.807 -1.596 RESID 43 (T): H 7.705 7.705 7.454 0.251 RESID 44 (T): N 119.157 119.157 115.219 3.938 RESID 44 (T): HA 3.861 3.861 4.249 -0.388 RESID 44 (T): CA 66.420 66.420 67.126 -0.706 RESID 44 (T): CB 63.702 63.702 66.992 -3.290 RESID 44 (T): H 9.305 9.305 8.434 0.871 RESID 45 (P): HA 4.345 4.345 4.280 0.065 RESID 45 (P): C 177.238 177.238 177.913 -0.675 RESID 45 (P): CA 63.192 63.192 65.111 -1.919 RESID 45 (P): CB 28.232 28.232 31.322 -3.090 RESID 46 (D): N 117.412 117.412 119.575 -2.163 RESID 46 (D): HA 4.571 4.571 4.396 0.175 RESID 46 (D): C 175.358 175.358 178.109 -2.751 RESID 46 (D): CA 54.436 54.436 56.726 -2.290 RESID 46 (D): CB 37.884 37.884 40.429 -2.545 RESID 46 (D): H 7.238 7.238 8.016 -0.778 RESID 47 (R): N 122.342 122.342 118.046 4.296 RESID 47 (R): HA 3.754 3.754 4.035 -0.281 RESID 47 (R): C 176.688 176.688 178.855 -2.167 RESID 47 (R): CA 57.351 57.351 58.920 -1.569 RESID 47 (R): CB 26.606 26.606 30.003 -3.397 RESID 47 (R): H 8.383 8.383 7.519 0.864 RESID 48 (Q): N 120.813 120.813 118.481 2.332 RESID 48 (Q): HA 3.650 3.650 3.994 -0.344 RESID 48 (Q): C 175.354 175.354 177.511 -2.157 RESID 48 (Q): CA 56.742 56.742 58.694 -1.952 RESID 48 (Q): CB 25.406 25.406 28.360 -2.954 RESID 48 (Q): H 8.176 8.176 7.671 0.505 RESID 49 (A): N 122.476 122.476 121.834 0.642 RESID 49 (A): HA 4.224 4.224 3.851 0.373 RESID 49 (A): C 177.581 177.581 178.797 -1.216 RESID 49 (A): CA 52.410 52.410 54.961 -2.551 RESID 49 (A): CB 15.305 15.305 18.129 -2.824 RESID 49 (A): H 8.079 8.079 7.406 0.673 RESID 50 (A): N 121.104 121.104 120.155 0.949 RESID 50 (A): HA 3.686 3.686 3.897 -0.211 RESID 50 (A): C 175.478 175.478 178.525 -3.047 RESID 50 (A): CA 53.344 53.344 55.475 -2.131 RESID 50 (A): CB 14.032 14.032 18.080 -4.048 RESID 50 (A): H 8.494 8.494 7.764 0.730 RESID 51 (C): N 117.063 117.063 117.504 -0.441 RESID 51 (C): HA 4.091 4.091 4.210 -0.119 RESID 51 (C): C 173.692 173.692 176.825 -3.133 RESID 51 (C): CA 57.660 57.660 60.956 -3.296 RESID 51 (C): CB 34.278 34.278 25.619 8.659 RESID 51 (C): H 7.466 7.466 7.872 -0.406 RESID 52 (N): N 120.867 120.867 118.071 2.796 RESID 52 (N): HA 4.403 4.403 4.469 -0.066 RESID 52 (N): C 176.290 176.290 176.720 -0.430 RESID 52 (N): CA 54.177 54.177 56.152 -1.975 RESID 52 (N): CB 36.302 36.302 38.199 -1.897 RESID 52 (N): H 8.164 8.164 7.690 0.474 RESID 53 (C): N 119.542 119.542 120.604 -1.062 RESID 53 (C): HA 4.543 4.543 4.199 0.344 RESID 53 (C): C 175.294 175.294 176.728 -1.434 RESID 53 (C): CA 53.637 53.637 61.614 -7.977 RESID 53 (C): CB 34.302 34.302 26.035 8.267 RESID 53 (C): H 8.974 8.974 7.804 1.170 RESID 54 (L): N 124.510 124.510 118.426 6.084 RESID 54 (L): HA 3.964 3.964 3.887 0.077 RESID 54 (L): C 175.082 175.082 178.977 -3.895 RESID 54 (L): CA 55.725 55.725 57.632 -1.907 RESID 54 (L): CB 39.035 39.035 41.438 -2.403 RESID 54 (L): H 8.794 8.794 7.871 0.923 RESID 55 (K): N 120.615 120.615 119.204 1.411 RESID 55 (K): HA 3.929 3.929 4.052 -0.123 RESID 55 (K): C 176.860 176.860 178.453 -1.593 RESID 55 (K): CA 57.089 57.089 59.265 -2.176 RESID 55 (K): CB 30.420 30.420 32.348 -1.928 RESID 55 (K): H 8.119 8.119 7.593 0.526 RESID 56 (S): N 113.653 113.653 116.261 -2.608 RESID 56 (S): HA 4.202 4.202 4.183 0.019 RESID 56 (S): C 175.009 175.009 176.886 -1.877 RESID 56 (S): CA 58.397 58.397 61.390 -2.993 RESID 56 (S): CB 60.063 60.063 63.019 -2.956 RESID 56 (S): H 7.746 7.746 7.624 0.122 RESID 57 (A): N 125.184 125.184 123.346 1.838 RESID 57 (A): HA 4.073 4.073 4.048 0.025 RESID 57 (A): C 177.735 177.735 179.408 -1.673 RESID 57 (A): CA 52.222 52.222 54.620 -2.398 RESID 57 (A): CB 14.710 14.710 18.103 -3.393 RESID 57 (A): H 8.370 8.370 7.772 0.598 RESID 58 (A): N 119.288 119.288 121.030 -1.742 RESID 58 (A): HA 3.873 3.873 4.142 -0.269 RESID 58 (A): C 176.201 176.201 179.676 -3.475 RESID 58 (A): CA 52.154 52.154 54.419 -2.264 RESID 58 (A): CB 13.944 13.944 18.531 -4.587 RESID 58 (A): H 8.355 8.355 7.637 0.718 RESID 59 (G): N 101.896 101.896 104.645 -2.749 RESID 59 (G): C 171.619 171.619 174.723 -3.104 RESID 59 (G): CA 43.245 43.245 45.746 -2.501 RESID 59 (G): H 7.613 7.613 8.105 -0.492 RESID 60 (S): N 114.297 114.297 115.289 -0.992 RESID 60 (S): HA 4.548 4.548 4.587 -0.039 RESID 60 (S): C 171.232 171.232 173.898 -2.666 RESID 60 (S): CA 55.817 55.817 58.209 -2.392 RESID 60 (S): CB 61.793 61.793 64.518 -2.725 RESID 60 (S): H 7.570 7.570 7.706 -0.136 RESID 61 (I): N 125.096 125.096 125.197 -0.101 RESID 61 (I): HA 4.272 4.272 4.452 -0.180 RESID 61 (I): C 170.966 170.966 174.221 -3.255 RESID 61 (I): CA 56.364 56.364 58.341 -1.977 RESID 61 (I): CB 36.307 36.307 39.113 -2.806 RESID 61 (I): H 7.222 7.222 7.382 -0.160 RESID 62 (P): HA 4.317 4.317 4.372 -0.055 RESID 62 (P): C 173.935 173.935 176.136 -2.201 RESID 62 (P): CA 60.634 60.634 63.144 -2.510 RESID 62 (P): CB 29.399 29.399 31.743 -2.344 RESID 63 (K): N 115.837 115.837 116.769 -0.932 RESID 63 (K): HA 3.916 3.916 3.799 0.117 RESID 63 (K): C 172.800 172.800 176.276 -3.476 RESID 63 (K): CA 53.303 53.303 56.855 -3.553 RESID 63 (K): CB 26.973 26.973 30.392 -3.419 RESID 63 (K): H 8.584 8.584 8.470 0.114 RESID 64 (L): N 118.672 118.672 120.114 -1.442 RESID 64 (L): HA 3.625 3.625 4.027 -0.402 RESID 64 (L): C 173.690 173.690 176.097 -2.407 RESID 64 (L): CA 53.929 53.929 56.055 -2.126 RESID 64 (L): CB 39.878 39.878 42.280 -2.402 RESID 64 (L): H 7.116 7.116 7.496 -0.380 RESID 65 (N): N 125.562 125.562 125.732 -0.170 RESID 65 (N): HA 4.879 4.879 4.981 -0.102 RESID 65 (N): C 174.338 174.338 175.987 -1.649 RESID 65 (N): CA 48.862 48.862 51.632 -2.770 RESID 65 (N): CB 34.238 34.238 38.970 -4.732 RESID 65 (N): H 9.348 9.348 8.519 0.829 RESID 66 (T): N 118.448 118.448 118.268 0.180 RESID 66 (T): HA 3.840 3.840 3.968 -0.128 RESID 66 (T): C 174.820 174.820 175.690 -0.870 RESID 66 (T): CA 62.576 62.576 66.151 -3.575 RESID 66 (T): CB 65.348 65.348 68.560 -3.212 RESID 66 (T): H 8.735 8.735 8.386 0.349 RESID 67 (N): N 121.545 121.545 119.138 2.407 RESID 67 (N): HA 4.460 4.460 4.385 0.075 RESID 67 (N): C 174.825 174.825 176.929 -2.104 RESID 67 (N): CA 53.781 53.781 56.339 -2.558 RESID 67 (N): CB 35.495 35.495 37.880 -2.385 RESID 67 (N): H 8.229 8.229 8.503 -0.274 RESID 68 (N): N 122.399 122.399 118.441 3.958 RESID 68 (N): HA 4.463 4.463 4.438 0.025 RESID 68 (N): C 175.357 175.357 176.246 -0.889 RESID 68 (N): CA 52.009 52.009 55.384 -3.375 RESID 68 (N): CB 32.853 32.853 37.905 -5.052 RESID 68 (N): H 7.153 7.153 7.863 -0.710 RESID 69 (A): N 123.588 123.588 121.075 2.513 RESID 69 (A): HA 3.930 3.930 4.175 -0.245 RESID 69 (A): C 175.919 175.919 178.214 -2.295 RESID 69 (A): CA 53.087 53.087 54.389 -1.302 RESID 69 (A): CB 14.867 14.867 18.287 -3.420 RESID 69 (A): H 7.942 7.942 7.369 0.573 RESID 70 (A): N 117.736 117.736 119.328 -1.592 RESID 70 (A): HA 4.250 4.250 4.307 -0.057 RESID 70 (A): C 176.704 176.704 178.571 -1.867 RESID 70 (A): CA 51.706 51.706 54.238 -2.532 RESID 70 (A): CB 15.507 15.507 19.180 -3.673 RESID 70 (A): H 7.574 7.574 7.340 0.234 RESID 71 (A): N 117.858 117.858 120.735 -2.877 RESID 71 (A): HA 4.321 4.321 4.435 -0.114 RESID 71 (A): C 175.190 175.190 179.219 -4.029 RESID 71 (A): CA 50.142 50.142 53.633 -3.491 RESID 71 (A): CB 16.908 16.908 18.353 -1.445 RESID 71 (A): H 7.676 7.676 7.314 0.362 RESID 72 (L): N 117.566 117.566 121.858 -4.292 RESID 72 (L): HA 4.097 4.097 4.323 -0.226 RESID 72 (L): C 170.406 170.406 175.865 -5.459 RESID 72 (L): CA 57.688 57.688 59.497 -1.809 RESID 72 (L): CB 36.632 36.632 39.394 -2.762 RESID 72 (L): H 7.494 7.494 7.805 -0.311 RESID 73 (P): HA 3.793 3.793 4.343 -0.550 RESID 73 (P): C 176.416 176.416 179.128 -2.712 RESID 73 (P): CA 64.431 64.431 65.564 -1.133 RESID 73 (P): CB 27.928 27.928 30.898 -2.970 RESID 74 (G): N 106.170 106.170 107.416 -1.246 RESID 74 (G): C 176.081 176.081 176.385 -0.304 RESID 74 (G): CA 44.577 44.577 47.211 -2.634 RESID 74 (G): H 8.374 8.374 8.136 0.238 RESID 75 (K): N 121.379 121.379 119.277 2.102 RESID 75 (K): HA 4.162 4.162 4.173 -0.011 RESID 75 (K): C 175.735 175.735 178.140 -2.405 RESID 75 (K): CA 56.053 56.053 57.903 -1.850 RESID 75 (K): CB 30.087 30.087 32.014 -1.927 RESID 75 (K): H 8.417 8.417 8.312 0.105 RESID 76 (C): N 115.021 115.021 116.064 -1.043 RESID 76 (C): HA 4.895 4.895 4.377 0.518 RESID 76 (C): C 172.300 172.300 176.129 -3.829 RESID 76 (C): CA 49.730 49.730 59.778 -10.048 RESID 76 (C): CB 32.817 32.817 26.871 5.946 RESID 76 (C): H 7.756 7.756 7.676 0.080 RESID 77 (G): N 109.352 109.352 109.422 -0.070 RESID 77 (G): C 171.753 171.753 174.313 -2.560 RESID 77 (G): CA 43.794 43.794 45.418 -1.624 RESID 77 (G): H 7.894 7.894 7.692 0.202 RESID 78 (V): N 115.528 115.528 115.941 -0.413 RESID 78 (V): HA 4.491 4.491 4.834 -0.343 RESID 78 (V): C 171.256 171.256 174.933 -3.677 RESID 78 (V): CA 56.800 56.800 59.361 -2.561 RESID 78 (V): CB 31.741 31.741 33.621 -1.880 RESID 78 (V): H 8.137 8.137 7.640 0.497 RESID 79 (S): N 116.418 116.418 115.639 0.779 RESID 79 (S): HA 4.583 4.583 4.856 -0.273 RESID 79 (S): C 170.681 170.681 174.049 -3.368 RESID 79 (S): CA 54.258 54.258 57.805 -3.547 RESID 79 (S): CB 61.468 61.468 63.987 -2.519 RESID 79 (S): H 8.124 8.124 8.141 -0.017 RESID 80 (I): N 120.257 120.257 120.911 -0.654 RESID 80 (I): HA 4.639 4.639 4.591 0.048 RESID 80 (I): C 172.830 172.830 173.797 -0.967 RESID 80 (I): CA 55.333 55.333 58.567 -3.234 RESID 80 (I): CB 38.093 38.093 38.116 -0.023 RESID 80 (I): H 8.089 8.089 8.298 -0.209 RESID 81 (P): HA 4.547 4.547 4.471 0.076 RESID 81 (P): C 171.325 171.325 175.725 -4.400 RESID 81 (P): CA 60.903 60.903 64.039 -3.136 RESID 81 (P): CB 27.693 27.693 32.221 -4.529 RESID 82 (Y): N 115.259 115.259 115.990 -0.731 RESID 82 (Y): HA 4.732 4.732 4.791 -0.059 RESID 82 (Y): C 170.187 170.187 174.092 -3.905 RESID 82 (Y): CA 51.930 51.930 55.662 -3.732 RESID 82 (Y): CB 37.275 37.275 39.776 -2.501 RESID 82 (Y): H 6.642 6.642 7.160 -0.518 RESID 83 (K): N 116.992 116.992 119.610 -2.618 RESID 83 (K): HA 4.464 4.464 4.537 -0.073 RESID 83 (K): C 174.342 174.342 175.260 -0.918 RESID 83 (K): CA 51.653 51.653 55.214 -3.561 RESID 83 (K): CB 31.513 31.513 35.944 -4.431 RESID 83 (K): H 8.301 8.301 8.601 -0.300 RESID 84 (I): N 126.906 126.906 122.587 4.319 RESID 84 (I): HA 3.913 3.913 4.306 -0.393 RESID 84 (I): C 170.945 170.945 175.102 -4.157 RESID 84 (I): CA 59.761 59.761 61.218 -1.457 RESID 84 (I): CB 33.534 33.534 37.161 -3.627 RESID 84 (I): H 9.304 9.304 8.530 0.774 RESID 85 (S): N 120.246 120.246 120.272 -0.026 RESID 85 (S): HA 4.563 4.563 4.851 -0.288 RESID 85 (S): C 171.695 171.695 175.336 -3.641 RESID 85 (S): CA 53.394 53.394 56.723 -3.329 RESID 85 (S): CB 61.638 61.638 65.485 -3.847 RESID 85 (S): H 7.256 7.256 7.786 -0.530 RESID 86 (T): N 115.458 115.458 116.195 -0.737 RESID 86 (T): HA 4.147 4.147 4.229 -0.082 RESID 86 (T): C 172.663 172.663 175.560 -2.897 RESID 86 (T): CA 61.527 61.527 63.939 -2.412 RESID 86 (T): CB 65.858 65.858 68.804 -2.946 RESID 86 (T): H 8.819 8.819 8.545 0.274 RESID 87 (S): N 114.029 114.029 115.933 -1.904 RESID 87 (S): HA 4.524 4.524 4.510 0.014 RESID 87 (S): C 172.010 172.010 174.933 -2.923 RESID 87 (S): CA 55.408 55.408 59.117 -3.709 RESID 87 (S): CB 61.144 61.144 64.097 -2.953 RESID 87 (S): H 8.239 8.239 7.995 0.243 RESID 88 (T): N 120.831 120.831 120.347 0.484 RESID 88 (T): HA 3.808 3.808 4.293 -0.485 RESID 88 (T): C 181.273 181.273 173.822 7.451 RESID 88 (T): CA 61.409 61.409 63.047 -1.638 RESID 88 (T): CB 67.556 67.556 69.478 -1.922 RESID 88 (T): H 7.142 7.142 7.264 -0.122 RESID 89 (N): N 124.818 124.818 125.756 -0.938 RESID 89 (N): HA 4.819 4.819 4.759 0.060 RESID 89 (N): C 173.325 173.325 175.625 -2.300 RESID 89 (N): CA 48.483 48.483 52.803 -4.319 RESID 89 (N): CB 34.958 34.958 38.642 -3.683 RESID 89 (N): H 8.754 8.754 8.801 -0.047 RESID 90 (C): N 123.361 123.361 124.011 -0.650 RESID 90 (C): HA 4.174 4.174 4.057 0.117 RESID 90 (C): C 172.573 172.573 175.792 -3.219 RESID 90 (C): CA 54.158 54.158 60.708 -6.550 RESID 90 (C): CB 36.687 36.687 26.351 10.336 RESID 90 (C): H 8.790 8.790 8.220 0.570 RESID 91 (N): N 115.199 115.199 115.130 0.069 RESID 91 (N): HA 4.578 4.578 4.497 0.081 RESID 91 (N): C 173.584 173.584 176.639 -3.055 RESID 91 (N): CA 52.264 52.264 55.050 -2.786 RESID 91 (N): CB 35.690 35.690 37.856 -2.166 RESID 91 (N): H 8.320 8.320 8.508 -0.188 RESID 92 (T): N 107.497 107.497 109.485 -1.988 RESID 92 (T): HA 4.388 4.388 4.234 0.154 RESID 92 (T): C 171.702 171.702 175.251 -3.549 RESID 92 (T): CA 58.280 58.280 62.720 -4.440 RESID 92 (T): CB 66.107 66.107 69.359 -3.252 RESID 92 (T): H 7.338 7.338 7.825 -0.487 RESID 93 (V): N 123.151 123.151 124.342 -1.191 RESID 93 (V): HA 3.667 3.667 3.858 -0.191 RESID 93 (V): C 172.207 172.207 175.610 -3.403 RESID 93 (V): CA 59.846 59.846 63.436 -3.590 RESID 93 (V): CB 29.999 29.999 31.319 -1.319 RESID 93 (V): H 6.806 6.806 7.397 -0.591 RESID 94 (R): N 127.129 127.129 127.805 -0.676 RESID 94 (R): HA 4.339 4.339 4.310 0.029 RESID 94 (R): C 171.859 171.859 176.194 -4.335 RESID 94 (R): CA 52.395 52.395 55.730 -3.335 RESID 94 (R): CB 26.973 26.973 29.943 -2.970 RESID 94 (R): H 8.201 8.201 8.381 -0.180 N HA C CA CB H RESID 3 (S): 0.664 0.030 -2.477 -3.796 -3.265 0.288 RESID 4 (C): -6.510 0.268 -1.946 -8.700 3.717 0.102 RESID 5 (G): 3.553 ----- -1.183 -2.836 ----- 0.614 RESID 6 (T): 2.980 -0.479 -3.141 -1.381 -3.714 -0.131 RESID 7 (V): -2.147 -0.136 -3.713 -1.484 -2.535 -0.099 RESID 8 (S): -1.118 -0.273 -2.193 -1.863 -3.535 0.533 RESID 9 (A): 0.465 0.086 -1.790 -2.652 -2.792 0.298 RESID 10 (D): 1.110 -0.045 -4.347 -2.583 -5.065 0.356 RESID 11 (L): -5.425 0.005 -2.546 -4.545 -1.135 0.422 RESID 12 (A): 1.520 0.178 -2.431 -2.706 -3.203 -0.354 RESID 13 (P): ----- 0.194 -1.784 -2.506 -2.437 ----- RESID 14 (C): -1.881 0.026 -4.093 -8.171 12.043 1.266 RESID 15 (V): 0.016 -0.305 -3.986 0.889 -2.329 -0.022 RESID 16 (T): -2.611 0.111 -1.334 -2.590 -3.475 0.194 RESID 17 (Y): 3.328 -0.063 -3.388 -2.126 -2.926 0.069 RESID 18 (L): -0.097 -0.042 -5.753 -3.158 -3.237 0.499 RESID 19 (Q): -0.387 0.153 -3.069 -3.693 -1.833 -0.368 RESID 20 (A): 3.416 -0.099 -4.159 -1.160 -3.063 0.085 RESID 21 (P): ----- -0.018 -3.061 -2.361 -2.466 ----- RESID 22 (N): -0.658 0.185 -3.305 -4.139 -2.495 -0.251 RESID 23 (N): -3.495 0.003 -2.720 -3.009 -4.486 -0.013 RESID 24 (A): 0.261 -0.139 -2.690 -2.336 -1.722 -0.214 RESID 25 (S): 1.048 0.303 8.744 -2.576 -2.980 0.415 RESID 26 (P): ----- -0.284 ----- -3.640 -3.482 ----- RESID 27 (P): ----- 0.163 ----- -2.414 -2.339 ----- RESID 28 (P): ----- 0.171 ----- -2.011 -3.581 ----- RESID 29 (P): ----- 0.060 -1.280 -2.277 -2.860 ----- RESID 30 (C): -3.286 0.209 -4.308 -6.307 8.512 0.006 RESID 31 (C): -4.712 0.529 -2.910 -11.703 4.319 -0.996 RESID 32 (A): 0.173 0.099 -1.698 -2.837 -2.739 0.638 RESID 33 (G): 2.371 ----- -3.494 -2.484 ----- -0.106 RESID 34 (V): -0.232 -0.234 -3.745 -2.453 -2.558 0.573 RESID 35 (K): -1.449 -0.268 -2.499 -1.376 -2.319 0.356 RESID 36 (K): -0.043 -0.162 -1.938 -2.057 -2.388 0.145 RESID 37 (L): 1.259 -0.099 -2.476 -1.309 -2.394 0.325 RESID 38 (L): -2.151 0.013 -0.897 -2.789 -2.505 0.363 RESID 39 (A): 1.764 -0.152 -2.370 -1.819 -3.822 0.333 RESID 40 (A): -3.989 0.156 -3.474 -3.757 -3.084 -0.308 RESID 41 (A): 3.271 0.387 -3.606 -4.157 -4.759 -0.137 RESID 42 (T): 0.826 -0.017 -2.473 -2.864 -3.266 0.459 RESID 43 (T): -1.037 0.128 -2.857 -3.201 -1.596 0.251 RESID 44 (T): 3.938 -0.388 ----- -0.706 -3.290 0.871 RESID 45 (P): ----- 0.065 -0.675 -1.919 -3.090 ----- RESID 46 (D): -2.163 0.175 -2.751 -2.290 -2.545 -0.778 RESID 47 (R): 4.296 -0.281 -2.167 -1.569 -3.397 0.864 RESID 48 (Q): 2.332 -0.344 -2.157 -1.952 -2.954 0.505 RESID 49 (A): 0.642 0.373 -1.216 -2.551 -2.824 0.673 RESID 50 (A): 0.949 -0.211 -3.047 -2.131 -4.048 0.730 RESID 51 (C): -0.441 -0.119 -3.133 -3.296 8.659 -0.406 RESID 52 (N): 2.796 -0.066 -0.430 -1.975 -1.897 0.474 RESID 53 (C): -1.062 0.344 -1.434 -7.977 8.267 1.170 RESID 54 (L): 6.084 0.077 -3.895 -1.907 -2.403 0.923 RESID 55 (K): 1.411 -0.123 -1.593 -2.176 -1.928 0.526 RESID 56 (S): -2.608 0.019 -1.877 -2.993 -2.956 0.122 RESID 57 (A): 1.838 0.025 -1.673 -2.398 -3.393 0.598 RESID 58 (A): -1.742 -0.269 -3.475 -2.264 -4.587 0.718 RESID 59 (G): -2.749 ----- -3.104 -2.501 ----- -0.492 RESID 60 (S): -0.992 -0.039 -2.666 -2.392 -2.725 -0.136 RESID 61 (I): -0.101 -0.180 -3.255 -1.977 -2.806 -0.160 RESID 62 (P): ----- -0.055 -2.201 -2.510 -2.344 ----- RESID 63 (K): -0.932 0.117 -3.476 -3.553 -3.419 0.114 RESID 64 (L): -1.442 -0.402 -2.407 -2.126 -2.402 -0.380 RESID 65 (N): -0.170 -0.102 -1.649 -2.770 -4.732 0.829 RESID 66 (T): 0.180 -0.128 -0.870 -3.575 -3.212 0.349 RESID 67 (N): 2.407 0.075 -2.104 -2.558 -2.385 -0.274 RESID 68 (N): 3.958 0.025 -0.889 -3.375 -5.052 -0.710 RESID 69 (A): 2.513 -0.245 -2.295 -1.302 -3.420 0.573 RESID 70 (A): -1.592 -0.057 -1.867 -2.532 -3.673 0.234 RESID 71 (A): -2.877 -0.114 -4.029 -3.491 -1.445 0.362 RESID 72 (L): -4.292 -0.226 -5.459 -1.809 -2.762 -0.311 RESID 73 (P): ----- -0.550 -2.712 -1.133 -2.970 ----- RESID 74 (G): -1.246 ----- -0.304 -2.634 ----- 0.238 RESID 75 (K): 2.102 -0.011 -2.405 -1.850 -1.927 0.105 RESID 76 (C): -1.043 0.518 -3.829 -10.048 5.946 0.080 RESID 77 (G): -0.070 ----- -2.560 -1.624 ----- 0.202 RESID 78 (V): -0.413 -0.343 -3.677 -2.561 -1.880 0.497 RESID 79 (S): 0.779 -0.273 -3.368 -3.547 -2.519 -0.017 RESID 80 (I): -0.654 0.048 -0.967 -3.234 -0.023 -0.209 RESID 81 (P): ----- 0.076 -4.400 -3.136 -4.529 ----- RESID 82 (Y): -0.731 -0.059 -3.905 -3.732 -2.501 -0.518 RESID 83 (K): -2.618 -0.073 -0.918 -3.561 -4.431 -0.300 RESID 84 (I): 4.319 -0.393 -4.157 -1.457 -3.627 0.774 RESID 85 (S): -0.026 -0.288 -3.641 -3.329 -3.847 -0.530 RESID 86 (T): -0.737 -0.082 -2.897 -2.412 -2.946 0.274 RESID 87 (S): -1.904 0.014 -2.923 -3.709 -2.953 0.243 RESID 88 (T): 0.484 -0.485 7.451 -1.638 -1.922 -0.122 RESID 89 (N): -0.938 0.060 -2.300 -4.319 -3.683 -0.047 RESID 90 (C): -0.650 0.117 -3.219 -6.550 10.336 0.570 RESID 91 (N): 0.069 0.081 -3.055 -2.786 -2.166 -0.188 RESID 92 (T): -1.988 0.154 -3.549 -4.440 -3.252 -0.487 RESID 93 (V): -1.191 -0.191 -3.403 -3.590 -1.319 -0.591 RESID 94 (R): -0.676 0.029 -4.335 -3.335 -2.970 -0.180 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 83 Average Difference: 0.095 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 98 Average Difference: 0.009 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 3.153 ppm Count: 89 Average Difference: 2.483 +/- 1.954 ppm DATA CS_STAT_INFO CA RMS: 3.540 ppm Count: 93 Average Difference: 3.017 +/- 1.863 ppm DATA CS_STAT_INFO CB RMS: 3.817 ppm Count: 88 Average Difference: 1.949 +/- 3.301 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 83 Average Difference: -0.147 +/- 0.453 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 122.104 1.334 RESID 2 (L): HA 4.344 4.344 4.505 -0.161 RESID 2 (L): C 172.388 172.388 176.091 -3.703 RESID 2 (L): CA 52.560 52.560 55.244 -2.684 RESID 2 (L): CB 40.603 40.603 42.307 -1.704 RESID 2 (L): H 8.368 8.368 8.161 0.207 RESID 3 (S): N 119.868 119.868 119.453 0.415 RESID 3 (S): HA 4.748 4.748 4.681 0.067 RESID 3 (S): C 173.163 173.163 175.283 -2.120 RESID 3 (S): CA 53.523 53.523 57.363 -3.840 RESID 3 (S): CB 62.412 62.412 65.853 -3.441 RESID 3 (S): H 8.550 8.550 8.446 0.104 RESID 4 (C): N 120.408 120.408 123.642 -3.234 RESID 4 (C): HA 4.586 4.586 4.239 0.347 RESID 4 (C): C 175.067 175.067 176.764 -1.697 RESID 4 (C): CA 52.166 52.166 61.547 -9.381 RESID 4 (C): CB 30.372 30.372 27.388 2.984 RESID 4 (C): H 9.222 9.222 9.108 0.114 RESID 5 (G): N 110.663 110.663 107.751 2.912 RESID 5 (G): C 174.023 174.023 175.374 -1.351 RESID 5 (G): CA 44.577 44.577 47.358 -2.781 RESID 5 (G): H 8.721 8.721 8.571 0.150 RESID 6 (T): N 118.884 118.884 116.288 2.596 RESID 6 (T): HA 4.031 4.031 4.404 -0.373 RESID 6 (T): C 172.782 172.782 176.742 -3.960 RESID 6 (T): CA 62.801 62.801 64.635 -1.834 RESID 6 (T): CB 65.896 65.896 69.605 -3.709 RESID 6 (T): H 7.676 7.676 7.755 -0.079 RESID 7 (V): N 120.789 120.789 123.929 -3.140 RESID 7 (V): HA 3.607 3.607 3.582 0.025 RESID 7 (V): C 174.356 174.356 177.686 -3.330 RESID 7 (V): CA 63.774 63.774 66.612 -2.838 RESID 7 (V): CB 28.610 28.610 31.421 -2.811 RESID 7 (V): H 7.280 7.280 7.441 -0.161 RESID 8 (S): N 114.047 114.047 115.247 -1.200 RESID 8 (S): HA 3.858 3.858 4.112 -0.254 RESID 8 (S): C 173.948 173.948 175.920 -1.972 RESID 8 (S): CA 59.791 59.791 61.940 -2.148 RESID 8 (S): CB 59.242 59.242 62.945 -3.703 RESID 8 (S): H 8.501 8.501 8.155 0.346 RESID 9 (A): N 123.669 123.669 123.232 0.437 RESID 9 (A): HA 4.165 4.165 4.127 0.038 RESID 9 (A): C 177.740 177.740 179.053 -1.313 RESID 9 (A): CA 52.218 52.218 54.703 -2.486 RESID 9 (A): CB 15.348 15.348 18.413 -3.065 RESID 9 (A): H 7.685 7.685 7.503 0.182 RESID 10 (D): N 118.653 118.653 117.104 1.549 RESID 10 (D): HA 4.414 4.414 4.561 -0.147 RESID 10 (D): C 173.327 173.327 177.392 -4.065 RESID 10 (D): CA 53.357 53.357 56.354 -2.997 RESID 10 (D): CB 35.579 35.579 41.384 -5.805 RESID 10 (D): H 8.161 8.161 8.136 0.025 RESID 11 (L): N 115.104 115.104 119.971 -4.867 RESID 11 (L): HA 4.183 4.183 4.194 -0.011 RESID 11 (L): C 175.206 175.206 178.208 -3.002 RESID 11 (L): CA 51.360 51.360 56.219 -4.859 RESID 11 (L): CB 40.185 40.185 41.737 -1.552 RESID 11 (L): H 7.731 7.731 7.445 0.286 RESID 12 (A): N 124.133 124.133 123.157 0.976 RESID 12 (A): HA 4.309 4.309 4.147 0.162 RESID 12 (A): C 174.540 174.540 176.865 -2.325 RESID 12 (A): CA 54.075 54.075 56.673 -2.598 RESID 12 (A): CB 13.256 13.256 16.385 -3.129 RESID 12 (A): H 7.481 7.481 7.845 -0.364 RESID 13 (P): HA 4.674 4.674 4.485 0.189 RESID 13 (P): C 174.824 174.824 176.755 -1.931 RESID 13 (P): CA 61.982 61.982 64.562 -2.580 RESID 13 (P): CB 28.804 28.804 31.203 -2.399 RESID 14 (C): N 114.225 114.225 117.200 -2.975 RESID 14 (C): HA 4.722 4.722 4.681 0.041 RESID 14 (C): C 172.376 172.376 176.830 -4.454 RESID 14 (C): CA 51.481 51.481 60.305 -8.824 RESID 14 (C): CB 39.508 39.508 27.638 11.870 RESID 14 (C): H 8.938 8.938 7.584 1.354 RESID 15 (V): N 122.488 122.488 122.829 -0.341 RESID 15 (V): HA 3.350 3.350 3.538 -0.188 RESID 15 (V): C 173.644 173.644 177.943 -4.299 RESID 15 (V): CA 66.608 66.608 67.402 -0.794 RESID 15 (V): CB 28.692 28.692 30.978 -2.286 RESID 15 (V): H 7.767 7.767 8.372 -0.605 RESID 16 (T): N 112.169 112.169 114.131 -1.962 RESID 16 (T): HA 4.012 4.012 3.960 0.052 RESID 16 (T): C 175.021 175.021 176.426 -1.405 RESID 16 (T): CA 63.879 63.879 66.254 -2.375 RESID 16 (T): CB 65.364 65.364 68.760 -3.396 RESID 16 (T): H 8.258 8.258 8.078 0.180 RESID 17 (Y): N 124.563 124.563 122.216 2.347 RESID 17 (Y): HA 4.265 4.265 4.308 -0.043 RESID 17 (Y): C 174.326 174.326 178.187 -3.861 RESID 17 (Y): CA 58.001 58.001 59.926 -1.925 RESID 17 (Y): CB 35.252 35.252 38.062 -2.809 RESID 17 (Y): H 8.280 8.280 8.032 0.248 RESID 18 (L): N 119.213 119.213 119.188 0.025 RESID 18 (L): HA 3.630 3.630 3.665 -0.035 RESID 18 (L): C 172.858 172.858 178.615 -5.757 RESID 18 (L): CA 54.171 54.171 57.222 -3.051 RESID 18 (L): CB 38.310 38.310 41.494 -3.184 RESID 18 (L): H 8.394 8.394 8.464 -0.070 RESID 19 (Q): N 114.782 114.782 114.229 0.553 RESID 19 (Q): HA 4.582 4.582 4.277 0.305 RESID 19 (Q): C 172.754 172.754 175.971 -3.217 RESID 19 (Q): CA 52.320 52.320 55.909 -3.589 RESID 19 (Q): CB 27.954 27.954 29.353 -1.399 RESID 19 (Q): H 7.319 7.319 7.695 -0.376 RESID 20 (A): N 126.473 126.473 122.869 3.604 RESID 20 (A): HA 4.494 4.494 4.592 -0.098 RESID 20 (A): C 171.072 171.072 175.146 -4.074 RESID 20 (A): CA 48.862 48.862 49.724 -0.862 RESID 20 (A): CB 15.610 15.610 18.863 -3.253 RESID 20 (A): H 7.292 7.292 7.255 0.037 RESID 21 (P): HA 4.440 4.440 4.489 -0.049 RESID 21 (P): C 174.052 174.052 177.088 -3.036 RESID 21 (P): CA 59.522 59.522 62.226 -2.704 RESID 21 (P): CB 29.853 29.853 32.589 -2.736 RESID 22 (N): N 117.448 117.448 117.657 -0.209 RESID 22 (N): HA 4.754 4.754 4.561 0.193 RESID 22 (N): C 173.299 173.299 176.604 -3.305 RESID 22 (N): CA 51.478 51.478 55.612 -4.134 RESID 22 (N): CB 35.291 35.291 38.309 -3.018 RESID 22 (N): H 8.466 8.466 8.683 -0.217 RESID 23 (N): N 113.171 113.171 117.208 -4.037 RESID 23 (N): HA 4.555 4.555 4.559 -0.004 RESID 23 (N): C 172.210 172.210 175.536 -3.326 RESID 23 (N): CA 50.626 50.626 54.269 -3.643 RESID 23 (N): CB 34.278 34.278 38.290 -4.012 RESID 23 (N): H 8.187 8.187 8.192 -0.005 RESID 24 (A): N 122.578 122.578 121.890 0.688 RESID 24 (A): HA 4.394 4.394 4.476 -0.083 RESID 24 (A): C 173.708 173.708 176.229 -2.521 RESID 24 (A): CA 49.696 49.696 52.056 -2.360 RESID 24 (A): CB 18.288 18.288 20.676 -2.388 RESID 24 (A): H 7.381 7.381 7.598 -0.217 RESID 25 (S): N 115.237 115.237 114.597 0.640 RESID 25 (S): HA 4.922 4.922 4.479 0.443 RESID 25 (S): C 181.107 181.107 171.897 9.210 RESID 25 (S): CA 53.033 53.033 55.200 -2.167 RESID 25 (S): CB 61.549 61.549 64.422 -2.873 RESID 25 (S): H 8.649 8.649 8.110 0.539 RESID 26 (P): HA 4.014 4.014 4.157 -0.143 RESID 26 (P): CA 57.292 57.292 61.051 -3.759 RESID 26 (P): CB 27.450 27.450 30.766 -3.316 RESID 27 (P): HA 4.881 4.881 4.612 0.269 RESID 27 (P): CA 58.500 58.500 60.970 -2.470 RESID 27 (P): CB 28.489 28.489 30.782 -2.292 RESID 28 (P): HA 4.421 4.421 4.206 0.215 RESID 28 (P): CA 64.505 64.505 66.948 -2.443 RESID 28 (P): CB 26.217 26.217 29.310 -3.093 RESID 29 (P): HA 4.477 4.477 4.295 0.182 RESID 29 (P): C 177.330 177.330 178.914 -1.584 RESID 29 (P): CA 62.883 62.883 65.589 -2.706 RESID 29 (P): CB 28.301 28.301 30.990 -2.689 RESID 30 (C): N 114.694 114.694 117.823 -3.129 RESID 30 (C): HA 4.456 4.456 4.312 0.144 RESID 30 (C): C 172.260 172.260 177.088 -4.828 RESID 30 (C): CA 55.585 55.585 61.269 -5.684 RESID 30 (C): CB 34.602 34.602 25.684 8.918 RESID 30 (C): H 7.637 7.637 7.723 -0.086 RESID 31 (C): N 116.335 116.335 120.496 -4.161 RESID 31 (C): HA 4.607 4.607 4.155 0.452 RESID 31 (C): C 174.401 174.401 177.263 -2.862 RESID 31 (C): CA 51.858 51.858 63.055 -11.197 RESID 31 (C): CB 29.979 29.979 25.773 4.206 RESID 31 (C): H 7.083 7.083 8.196 -1.113 RESID 32 (A): N 121.738 121.738 121.286 0.452 RESID 32 (A): HA 4.070 4.070 4.011 0.059 RESID 32 (A): C 177.730 177.730 179.365 -1.635 RESID 32 (A): CA 52.557 52.557 55.184 -2.627 RESID 32 (A): CB 15.204 15.204 18.017 -2.813 RESID 32 (A): H 8.481 8.481 8.237 0.244 RESID 33 (G): N 108.715 108.715 106.664 2.051 RESID 33 (G): C 172.825 172.825 176.178 -3.353 RESID 33 (G): CA 44.748 44.748 47.061 -2.313 RESID 33 (G): H 7.683 7.683 7.740 -0.057 RESID 34 (V): N 121.079 121.079 120.854 0.225 RESID 34 (V): HA 3.489 3.489 3.625 -0.136 RESID 34 (V): C 174.764 174.764 178.532 -3.768 RESID 34 (V): CA 63.930 63.930 65.781 -1.851 RESID 34 (V): CB 29.037 29.037 31.673 -2.636 RESID 34 (V): H 8.085 8.085 7.584 0.501 RESID 35 (K): N 117.845 117.845 119.381 -1.536 RESID 35 (K): HA 3.814 3.814 4.090 -0.276 RESID 35 (K): C 176.677 176.677 178.992 -2.315 RESID 35 (K): CA 57.849 57.849 59.143 -1.294 RESID 35 (K): CB 29.635 29.635 31.923 -2.288 RESID 35 (K): H 8.089 8.089 7.482 0.607 RESID 36 (K): N 120.507 120.507 119.704 0.803 RESID 36 (K): HA 3.946 3.946 4.099 -0.153 RESID 36 (K): C 176.481 176.481 178.244 -1.763 RESID 36 (K): CA 56.889 56.889 58.455 -1.566 RESID 36 (K): CB 29.999 29.999 32.126 -2.127 RESID 36 (K): H 7.940 7.940 7.898 0.042 RESID 37 (L): N 121.929 121.929 120.233 1.696 RESID 37 (L): HA 4.012 4.012 3.992 0.020 RESID 37 (L): C 175.490 175.490 178.547 -3.057 RESID 37 (L): CA 55.567 55.567 57.875 -2.308 RESID 37 (L): CB 38.621 38.621 41.468 -2.847 RESID 37 (L): H 7.882 7.882 7.431 0.451 RESID 38 (L): N 117.061 117.061 118.714 -1.653 RESID 38 (L): HA 4.050 4.050 4.033 0.017 RESID 38 (L): C 177.275 177.275 178.073 -0.798 RESID 38 (L): CA 54.535 54.535 57.718 -3.183 RESID 38 (L): CB 38.448 38.448 41.734 -3.286 RESID 38 (L): H 7.812 7.812 7.542 0.271 RESID 39 (A): N 119.986 119.986 118.714 1.272 RESID 39 (A): HA 4.105 4.105 4.320 -0.215 RESID 39 (A): C 175.721 175.721 177.938 -2.217 RESID 39 (A): CA 50.910 50.910 52.490 -1.580 RESID 39 (A): CB 15.545 15.545 18.718 -3.173 RESID 39 (A): H 7.914 7.914 7.673 0.241 RESID 40 (A): N 118.015 118.015 122.535 -4.520 RESID 40 (A): HA 4.266 4.266 4.155 0.111 RESID 40 (A): C 174.416 174.416 177.916 -3.500 RESID 40 (A): CA 49.886 49.886 53.423 -3.537 RESID 40 (A): CB 16.330 16.330 19.007 -2.677 RESID 40 (A): H 7.302 7.302 7.691 -0.389 RESID 41 (A): N 122.389 122.389 118.175 4.214 RESID 41 (A): HA 4.605 4.605 4.215 0.390 RESID 41 (A): C 172.709 172.709 176.852 -4.143 RESID 41 (A): CA 47.917 47.917 52.204 -4.287 RESID 41 (A): CB 15.072 15.072 20.230 -5.158 RESID 41 (A): H 7.304 7.304 7.677 -0.373 RESID 42 (T): N 113.142 113.142 108.038 5.104 RESID 42 (T): HA 4.422 4.422 4.383 0.039 RESID 42 (T): C 172.086 172.086 175.092 -3.006 RESID 42 (T): CA 59.772 59.772 62.086 -2.314 RESID 42 (T): CB 66.992 66.992 69.835 -2.843 RESID 42 (T): H 8.663 8.663 8.169 0.494 RESID 43 (T): N 111.501 111.501 113.041 -1.540 RESID 43 (T): HA 4.704 4.704 4.522 0.182 RESID 43 (T): C 172.283 172.283 175.341 -3.058 RESID 43 (T): CA 56.869 56.869 59.674 -2.805 RESID 43 (T): CB 69.211 69.211 71.877 -2.666 RESID 43 (T): H 7.705 7.705 7.527 0.178 RESID 44 (T): N 119.157 119.157 115.604 3.553 RESID 44 (T): HA 3.861 3.861 4.209 -0.348 RESID 44 (T): CA 66.420 66.420 67.202 -0.782 RESID 44 (T): CB 63.702 63.702 67.563 -3.861 RESID 44 (T): H 9.305 9.305 8.447 0.858 RESID 45 (P): HA 4.345 4.345 4.649 -0.304 RESID 45 (P): C 177.238 177.238 178.083 -0.845 RESID 45 (P): CA 63.192 63.192 65.275 -2.083 RESID 45 (P): CB 28.232 28.232 31.560 -3.328 RESID 46 (D): N 117.412 117.412 119.274 -1.862 RESID 46 (D): HA 4.571 4.571 4.415 0.156 RESID 46 (D): C 175.358 175.358 178.028 -2.670 RESID 46 (D): CA 54.436 54.436 56.809 -2.373 RESID 46 (D): CB 37.884 37.884 40.386 -2.502 RESID 46 (D): H 7.238 7.238 8.169 -0.931 RESID 47 (R): N 122.342 122.342 118.079 4.263 RESID 47 (R): HA 3.754 3.754 4.099 -0.345 RESID 47 (R): C 176.688 176.688 178.941 -2.253 RESID 47 (R): CA 57.351 57.351 58.889 -1.538 RESID 47 (R): CB 26.606 26.606 30.050 -3.444 RESID 47 (R): H 8.383 8.383 7.558 0.825 RESID 48 (Q): N 120.813 120.813 118.628 2.185 RESID 48 (Q): HA 3.650 3.650 4.008 -0.358 RESID 48 (Q): C 175.354 175.354 177.596 -2.242 RESID 48 (Q): CA 56.742 56.742 58.574 -1.832 RESID 48 (Q): CB 25.406 25.406 28.435 -3.029 RESID 48 (Q): H 8.176 8.176 7.724 0.452 RESID 49 (A): N 122.476 122.476 121.470 1.006 RESID 49 (A): HA 4.224 4.224 3.988 0.236 RESID 49 (A): C 177.581 177.581 179.029 -1.448 RESID 49 (A): CA 52.410 52.410 54.697 -2.287 RESID 49 (A): CB 15.305 15.305 18.004 -2.699 RESID 49 (A): H 8.079 8.079 7.462 0.617 RESID 50 (A): N 121.104 121.104 120.244 0.860 RESID 50 (A): HA 3.686 3.686 3.965 -0.279 RESID 50 (A): C 175.478 175.478 178.659 -3.181 RESID 50 (A): CA 53.344 53.344 55.181 -1.837 RESID 50 (A): CB 14.032 14.032 17.958 -3.926 RESID 50 (A): H 8.494 8.494 7.628 0.866 RESID 51 (C): N 117.063 117.063 116.500 0.563 RESID 51 (C): HA 4.091 4.091 4.144 -0.053 RESID 51 (C): C 173.692 173.692 176.549 -2.857 RESID 51 (C): CA 57.660 57.660 61.299 -3.639 RESID 51 (C): CB 34.278 34.278 25.682 8.596 RESID 51 (C): H 7.466 7.466 7.974 -0.508 RESID 52 (N): N 120.867 120.867 118.171 2.696 RESID 52 (N): HA 4.403 4.403 4.620 -0.217 RESID 52 (N): C 176.290 176.290 177.363 -1.073 RESID 52 (N): CA 54.177 54.177 55.990 -1.813 RESID 52 (N): CB 36.302 36.302 37.959 -1.657 RESID 52 (N): H 8.164 8.164 7.417 0.747 RESID 53 (C): N 119.542 119.542 119.942 -0.400 RESID 53 (C): HA 4.543 4.543 4.225 0.318 RESID 53 (C): C 175.294 175.294 177.037 -1.743 RESID 53 (C): CA 53.637 53.637 62.347 -8.710 RESID 53 (C): CB 34.302 34.302 26.011 8.291 RESID 53 (C): H 8.974 8.974 8.116 0.858 RESID 54 (L): N 124.510 124.510 118.807 5.703 RESID 54 (L): HA 3.964 3.964 3.998 -0.034 RESID 54 (L): C 175.082 175.082 179.228 -4.146 RESID 54 (L): CA 55.725 55.725 58.095 -2.370 RESID 54 (L): CB 39.035 39.035 40.680 -1.645 RESID 54 (L): H 8.794 8.794 7.950 0.844 RESID 55 (K): N 120.615 120.615 119.542 1.073 RESID 55 (K): HA 3.929 3.929 4.111 -0.182 RESID 55 (K): C 176.860 176.860 178.923 -2.063 RESID 55 (K): CA 57.089 57.089 58.940 -1.851 RESID 55 (K): CB 30.420 30.420 31.860 -1.440 RESID 55 (K): H 8.119 8.119 7.473 0.646 RESID 56 (S): N 113.653 113.653 115.688 -2.035 RESID 56 (S): HA 4.202 4.202 4.282 -0.080 RESID 56 (S): C 175.009 175.009 177.027 -2.018 RESID 56 (S): CA 58.397 58.397 61.212 -2.815 RESID 56 (S): CB 60.063 60.063 62.778 -2.715 RESID 56 (S): H 7.746 7.746 7.485 0.261 RESID 57 (A): N 125.184 125.184 123.616 1.568 RESID 57 (A): HA 4.073 4.073 4.059 0.014 RESID 57 (A): C 177.735 177.735 179.316 -1.581 RESID 57 (A): CA 52.222 52.222 54.611 -2.389 RESID 57 (A): CB 14.710 14.710 18.150 -3.440 RESID 57 (A): H 8.370 8.370 8.471 -0.101 RESID 58 (A): N 119.288 119.288 120.854 -1.566 RESID 58 (A): HA 3.873 3.873 4.194 -0.321 RESID 58 (A): C 176.201 176.201 179.611 -3.410 RESID 58 (A): CA 52.154 52.154 54.406 -2.252 RESID 58 (A): CB 13.944 13.944 18.543 -4.599 RESID 58 (A): H 8.355 8.355 7.645 0.710 RESID 59 (G): N 101.896 101.896 105.041 -3.145 RESID 59 (G): C 171.619 171.619 174.916 -3.297 RESID 59 (G): CA 43.245 43.245 46.224 -2.979 RESID 59 (G): H 7.613 7.613 7.948 -0.335 RESID 60 (S): N 114.297 114.297 115.321 -1.024 RESID 60 (S): HA 4.548 4.548 4.576 -0.028 RESID 60 (S): C 171.232 171.232 173.783 -2.551 RESID 60 (S): CA 55.817 55.817 57.328 -1.511 RESID 60 (S): CB 61.793 61.793 64.179 -2.386 RESID 60 (S): H 7.570 7.570 7.491 0.079 RESID 61 (I): N 125.096 125.096 125.998 -0.902 RESID 61 (I): HA 4.272 4.272 4.450 -0.178 RESID 61 (I): C 170.966 170.966 174.266 -3.300 RESID 61 (I): CA 56.364 56.364 58.342 -1.978 RESID 61 (I): CB 36.307 36.307 39.050 -2.743 RESID 61 (I): H 7.222 7.222 7.324 -0.102 RESID 62 (P): HA 4.317 4.317 4.369 -0.052 RESID 62 (P): C 173.935 173.935 176.225 -2.290 RESID 62 (P): CA 60.634 60.634 63.124 -2.490 RESID 62 (P): CB 29.399 29.399 31.744 -2.345 RESID 63 (K): N 115.837 115.837 116.901 -1.064 RESID 63 (K): HA 3.916 3.916 3.798 0.118 RESID 63 (K): C 172.800 172.800 176.151 -3.351 RESID 63 (K): CA 53.303 53.303 56.820 -3.517 RESID 63 (K): CB 26.973 26.973 30.394 -3.421 RESID 63 (K): H 8.584 8.584 8.452 0.132 RESID 64 (L): N 118.672 118.672 120.278 -1.606 RESID 64 (L): HA 3.625 3.625 4.049 -0.424 RESID 64 (L): C 173.690 173.690 176.206 -2.516 RESID 64 (L): CA 53.929 53.929 55.723 -1.794 RESID 64 (L): CB 39.878 39.878 42.237 -2.359 RESID 64 (L): H 7.116 7.116 7.501 -0.385 RESID 65 (N): N 125.562 125.562 125.684 -0.122 RESID 65 (N): HA 4.879 4.879 4.921 -0.042 RESID 65 (N): C 174.338 174.338 176.097 -1.759 RESID 65 (N): CA 48.862 48.862 51.602 -2.740 RESID 65 (N): CB 34.238 34.238 38.127 -3.889 RESID 65 (N): H 9.348 9.348 8.323 1.025 RESID 66 (T): N 118.448 118.448 116.889 1.559 RESID 66 (T): HA 3.840 3.840 3.855 -0.015 RESID 66 (T): C 174.820 174.820 175.889 -1.069 RESID 66 (T): CA 62.576 62.576 65.426 -2.850 RESID 66 (T): CB 65.348 65.348 68.733 -3.385 RESID 66 (T): H 8.735 8.735 7.945 0.790 RESID 67 (N): N 121.545 121.545 119.305 2.240 RESID 67 (N): HA 4.460 4.460 4.454 0.006 RESID 67 (N): C 174.825 174.825 178.031 -3.206 RESID 67 (N): CA 53.781 53.781 55.898 -2.118 RESID 67 (N): CB 35.495 35.495 38.568 -3.073 RESID 67 (N): H 8.229 8.229 8.267 -0.038 RESID 68 (N): N 122.399 122.399 118.453 3.946 RESID 68 (N): HA 4.463 4.463 4.418 0.045 RESID 68 (N): C 175.357 175.357 176.149 -0.792 RESID 68 (N): CA 52.009 52.009 55.476 -3.467 RESID 68 (N): CB 32.853 32.853 37.935 -5.082 RESID 68 (N): H 7.153 7.153 8.000 -0.847 RESID 69 (A): N 123.588 123.588 120.472 3.116 RESID 69 (A): HA 3.930 3.930 3.971 -0.041 RESID 69 (A): C 175.919 175.919 178.324 -2.405 RESID 69 (A): CA 53.087 53.087 54.224 -1.137 RESID 69 (A): CB 14.867 14.867 18.386 -3.519 RESID 69 (A): H 7.942 7.942 7.315 0.627 RESID 70 (A): N 117.736 117.736 119.685 -1.949 RESID 70 (A): HA 4.250 4.250 4.242 0.008 RESID 70 (A): C 176.704 176.704 178.854 -2.150 RESID 70 (A): CA 51.706 51.706 54.378 -2.672 RESID 70 (A): CB 15.507 15.507 19.036 -3.529 RESID 70 (A): H 7.574 7.574 7.435 0.139 RESID 71 (A): N 117.858 117.858 120.897 -3.039 RESID 71 (A): HA 4.321 4.321 4.398 -0.077 RESID 71 (A): C 175.190 175.190 179.274 -4.084 RESID 71 (A): CA 50.142 50.142 53.824 -3.682 RESID 71 (A): CB 16.908 16.908 18.353 -1.445 RESID 71 (A): H 7.676 7.676 7.343 0.333 RESID 72 (L): N 117.566 117.566 121.895 -4.329 RESID 72 (L): HA 4.097 4.097 4.379 -0.282 RESID 72 (L): C 170.406 170.406 175.552 -5.146 RESID 72 (L): CA 57.688 57.688 59.610 -1.922 RESID 72 (L): CB 36.632 36.632 39.513 -2.881 RESID 72 (L): H 7.494 7.494 7.785 -0.291 RESID 73 (P): HA 3.793 3.793 4.350 -0.557 RESID 73 (P): C 176.416 176.416 179.129 -2.713 RESID 73 (P): CA 64.431 64.431 65.426 -0.995 RESID 73 (P): CB 27.928 27.928 30.978 -3.050 RESID 74 (G): N 106.170 106.170 107.649 -1.479 RESID 74 (G): C 176.081 176.081 177.111 -1.030 RESID 74 (G): CA 44.577 44.577 46.955 -2.378 RESID 74 (G): H 8.374 8.374 7.876 0.498 RESID 75 (K): N 121.379 121.379 120.700 0.679 RESID 75 (K): HA 4.162 4.162 4.083 0.079 RESID 75 (K): C 175.735 175.735 177.534 -1.799 RESID 75 (K): CA 56.053 56.053 58.996 -2.943 RESID 75 (K): CB 30.087 30.087 32.391 -2.304 RESID 75 (K): H 8.417 8.417 8.452 -0.035 RESID 76 (C): N 115.021 115.021 115.462 -0.441 RESID 76 (C): HA 4.895 4.895 4.608 0.287 RESID 76 (C): C 172.300 172.300 175.625 -3.325 RESID 76 (C): CA 49.730 49.730 59.213 -9.483 RESID 76 (C): CB 32.817 32.817 27.449 5.368 RESID 76 (C): H 7.756 7.756 7.969 -0.213 RESID 77 (G): N 109.352 109.352 107.514 1.838 RESID 77 (G): C 171.753 171.753 174.244 -2.491 RESID 77 (G): CA 43.794 43.794 45.232 -1.438 RESID 77 (G): H 7.894 7.894 8.093 -0.199 RESID 78 (V): N 115.528 115.528 116.738 -1.210 RESID 78 (V): HA 4.491 4.491 4.434 0.057 RESID 78 (V): C 171.256 171.256 174.661 -3.405 RESID 78 (V): CA 56.800 56.800 60.938 -4.138 RESID 78 (V): CB 31.741 31.741 32.759 -1.018 RESID 78 (V): H 8.137 8.137 7.464 0.673 RESID 79 (S): N 116.418 116.418 120.664 -4.246 RESID 79 (S): HA 4.583 4.583 4.644 -0.061 RESID 79 (S): C 170.681 170.681 174.256 -3.575 RESID 79 (S): CA 54.258 54.258 57.233 -2.975 RESID 79 (S): CB 61.468 61.468 63.700 -2.232 RESID 79 (S): H 8.124 8.124 8.273 -0.149 RESID 80 (I): N 120.257 120.257 124.410 -4.153 RESID 80 (I): HA 4.639 4.639 4.643 -0.004 RESID 80 (I): C 172.830 172.830 174.106 -1.276 RESID 80 (I): CA 55.333 55.333 57.845 -2.512 RESID 80 (I): CB 38.093 38.093 37.480 0.613 RESID 80 (I): H 8.089 8.089 8.337 -0.248 RESID 81 (P): HA 4.547 4.547 4.356 0.191 RESID 81 (P): C 171.325 171.325 175.999 -4.674 RESID 81 (P): CA 60.903 60.903 64.077 -3.174 RESID 81 (P): CB 27.693 27.693 32.388 -4.695 RESID 82 (Y): N 115.259 115.259 116.670 -1.411 RESID 82 (Y): HA 4.732 4.732 4.789 -0.057 RESID 82 (Y): C 170.187 170.187 174.047 -3.860 RESID 82 (Y): CA 51.930 51.930 55.350 -3.420 RESID 82 (Y): CB 37.275 37.275 40.004 -2.729 RESID 82 (Y): H 6.642 6.642 7.089 -0.447 RESID 83 (K): N 116.992 116.992 119.297 -2.305 RESID 83 (K): HA 4.464 4.464 4.525 -0.061 RESID 83 (K): C 174.342 174.342 175.212 -0.870 RESID 83 (K): CA 51.653 51.653 54.900 -3.247 RESID 83 (K): CB 31.513 31.513 35.060 -3.547 RESID 83 (K): H 8.301 8.301 8.298 0.003 RESID 84 (I): N 126.906 126.906 120.153 6.753 RESID 84 (I): HA 3.913 3.913 4.437 -0.524 RESID 84 (I): C 170.945 170.945 174.489 -3.544 RESID 84 (I): CA 59.761 59.761 60.951 -1.190 RESID 84 (I): CB 33.534 33.534 37.078 -3.544 RESID 84 (I): H 9.304 9.304 8.509 0.795 RESID 85 (S): N 120.246 120.246 117.752 2.494 RESID 85 (S): HA 4.563 4.563 4.770 -0.207 RESID 85 (S): C 171.695 171.695 175.278 -3.583 RESID 85 (S): CA 53.394 53.394 57.226 -3.832 RESID 85 (S): CB 61.638 61.638 65.961 -4.323 RESID 85 (S): H 7.256 7.256 8.222 -0.966 RESID 86 (T): N 115.458 115.458 116.606 -1.148 RESID 86 (T): HA 4.147 4.147 4.238 -0.091 RESID 86 (T): C 172.663 172.663 175.165 -2.502 RESID 86 (T): CA 61.527 61.527 64.131 -2.604 RESID 86 (T): CB 65.858 65.858 68.768 -2.910 RESID 86 (T): H 8.819 8.819 8.636 0.183 RESID 87 (S): N 114.029 114.029 115.884 -1.855 RESID 87 (S): HA 4.524 4.524 4.468 0.056 RESID 87 (S): C 172.010 172.010 174.973 -2.963 RESID 87 (S): CA 55.408 55.408 58.479 -3.071 RESID 87 (S): CB 61.144 61.144 63.996 -2.852 RESID 87 (S): H 8.239 8.239 7.926 0.313 RESID 88 (T): N 120.831 120.831 120.108 0.723 RESID 88 (T): HA 3.808 3.808 4.296 -0.488 RESID 88 (T): C 181.273 181.273 174.326 6.947 RESID 88 (T): CA 61.409 61.409 63.720 -2.311 RESID 88 (T): CB 67.556 67.556 69.569 -2.013 RESID 88 (T): H 7.142 7.142 7.320 -0.178 RESID 89 (N): N 124.818 124.818 124.999 -0.181 RESID 89 (N): HA 4.819 4.819 4.754 0.065 RESID 89 (N): C 173.325 173.325 175.976 -2.651 RESID 89 (N): CA 48.483 48.483 52.024 -3.541 RESID 89 (N): CB 34.958 34.958 37.714 -2.756 RESID 89 (N): H 8.754 8.754 8.675 0.079 RESID 90 (C): N 123.361 123.361 123.731 -0.370 RESID 90 (C): HA 4.174 4.174 4.069 0.105 RESID 90 (C): C 172.573 172.573 176.381 -3.808 RESID 90 (C): CA 54.158 54.158 60.661 -6.503 RESID 90 (C): CB 36.687 36.687 26.457 10.230 RESID 90 (C): H 8.790 8.790 8.330 0.460 RESID 91 (N): N 115.199 115.199 117.419 -2.220 RESID 91 (N): HA 4.578 4.578 4.494 0.084 RESID 91 (N): C 173.584 173.584 176.076 -2.492 RESID 91 (N): CA 52.264 52.264 55.375 -3.111 RESID 91 (N): CB 35.690 35.690 38.619 -2.929 RESID 91 (N): H 8.320 8.320 8.119 0.201 RESID 92 (T): N 107.497 107.497 110.830 -3.333 RESID 92 (T): HA 4.388 4.388 4.372 0.016 RESID 92 (T): C 171.702 171.702 174.837 -3.135 RESID 92 (T): CA 58.280 58.280 61.750 -3.470 RESID 92 (T): CB 66.107 66.107 69.133 -3.026 RESID 92 (T): H 7.338 7.338 7.650 -0.312 RESID 93 (V): N 123.151 123.151 121.626 1.525 RESID 93 (V): HA 3.667 3.667 4.074 -0.407 RESID 93 (V): C 172.207 172.207 175.974 -3.767 RESID 93 (V): CA 59.846 59.846 61.702 -1.856 RESID 93 (V): CB 29.999 29.999 32.887 -2.888 RESID 93 (V): H 6.806 6.806 7.206 -0.400 RESID 94 (R): N 127.129 127.129 125.182 1.947 RESID 94 (R): HA 4.339 4.339 4.008 0.331 RESID 94 (R): C 171.859 171.859 175.957 -4.098 RESID 94 (R): CA 52.395 52.395 55.500 -3.105 RESID 94 (R): CB 26.973 26.973 30.845 -3.872 RESID 94 (R): H 8.201 8.201 8.338 -0.137 N HA C CA CB H RESID 3 (S): 0.415 0.067 -2.120 -3.840 -3.441 0.104 RESID 4 (C): -3.234 0.347 -1.697 -9.381 2.984 0.114 RESID 5 (G): 2.912 ----- -1.351 -2.781 ----- 0.150 RESID 6 (T): 2.596 -0.373 -3.960 -1.834 -3.709 -0.079 RESID 7 (V): -3.140 0.025 -3.330 -2.838 -2.811 -0.161 RESID 8 (S): -1.200 -0.254 -1.972 -2.148 -3.703 0.346 RESID 9 (A): 0.437 0.038 -1.313 -2.486 -3.065 0.182 RESID 10 (D): 1.549 -0.147 -4.065 -2.997 -5.805 0.025 RESID 11 (L): -4.867 -0.011 -3.002 -4.859 -1.552 0.286 RESID 12 (A): 0.976 0.162 -2.325 -2.598 -3.129 -0.364 RESID 13 (P): ----- 0.189 -1.931 -2.580 -2.399 ----- RESID 14 (C): -2.975 0.041 -4.454 -8.824 11.870 1.354 RESID 15 (V): -0.341 -0.188 -4.299 -0.794 -2.286 -0.605 RESID 16 (T): -1.962 0.052 -1.405 -2.375 -3.396 0.180 RESID 17 (Y): 2.347 -0.043 -3.861 -1.925 -2.809 0.248 RESID 18 (L): 0.025 -0.035 -5.757 -3.051 -3.184 -0.070 RESID 19 (Q): 0.553 0.305 -3.217 -3.589 -1.399 -0.376 RESID 20 (A): 3.604 -0.098 -4.074 -0.862 -3.253 0.037 RESID 21 (P): ----- -0.049 -3.036 -2.704 -2.736 ----- RESID 22 (N): -0.209 0.193 -3.305 -4.134 -3.018 -0.217 RESID 23 (N): -4.037 -0.004 -3.326 -3.643 -4.012 -0.005 RESID 24 (A): 0.688 -0.083 -2.521 -2.360 -2.388 -0.217 RESID 25 (S): 0.640 0.443 9.210 -2.167 -2.873 0.539 RESID 26 (P): ----- -0.143 ----- -3.759 -3.316 ----- RESID 27 (P): ----- 0.269 ----- -2.470 -2.292 ----- RESID 28 (P): ----- 0.215 ----- -2.443 -3.093 ----- RESID 29 (P): ----- 0.182 -1.584 -2.706 -2.689 ----- RESID 30 (C): -3.129 0.144 -4.828 -5.684 8.918 -0.086 RESID 31 (C): -4.161 0.452 -2.862 -11.197 4.206 -1.113 RESID 32 (A): 0.452 0.059 -1.635 -2.627 -2.813 0.244 RESID 33 (G): 2.051 ----- -3.353 -2.313 ----- -0.057 RESID 34 (V): 0.225 -0.136 -3.768 -1.851 -2.636 0.501 RESID 35 (K): -1.536 -0.276 -2.315 -1.294 -2.288 0.607 RESID 36 (K): 0.803 -0.153 -1.763 -1.566 -2.127 0.042 RESID 37 (L): 1.696 0.020 -3.057 -2.308 -2.847 0.451 RESID 38 (L): -1.653 0.017 -0.798 -3.183 -3.286 0.271 RESID 39 (A): 1.272 -0.215 -2.217 -1.580 -3.173 0.241 RESID 40 (A): -4.520 0.111 -3.500 -3.537 -2.677 -0.389 RESID 41 (A): 4.214 0.390 -4.143 -4.287 -5.158 -0.373 RESID 42 (T): 5.104 0.039 -3.006 -2.314 -2.843 0.494 RESID 43 (T): -1.540 0.182 -3.058 -2.805 -2.666 0.178 RESID 44 (T): 3.553 -0.348 ----- -0.782 -3.861 0.858 RESID 45 (P): ----- -0.304 -0.845 -2.083 -3.328 ----- RESID 46 (D): -1.862 0.156 -2.670 -2.373 -2.502 -0.931 RESID 47 (R): 4.263 -0.345 -2.253 -1.538 -3.444 0.825 RESID 48 (Q): 2.185 -0.358 -2.242 -1.832 -3.029 0.452 RESID 49 (A): 1.006 0.236 -1.448 -2.287 -2.699 0.617 RESID 50 (A): 0.860 -0.279 -3.181 -1.837 -3.926 0.866 RESID 51 (C): 0.563 -0.053 -2.857 -3.639 8.596 -0.508 RESID 52 (N): 2.696 -0.217 -1.073 -1.813 -1.657 0.747 RESID 53 (C): -0.400 0.318 -1.743 -8.710 8.291 0.858 RESID 54 (L): 5.703 -0.034 -4.146 -2.370 -1.645 0.844 RESID 55 (K): 1.073 -0.182 -2.063 -1.851 -1.440 0.646 RESID 56 (S): -2.035 -0.080 -2.018 -2.815 -2.715 0.261 RESID 57 (A): 1.568 0.014 -1.581 -2.389 -3.440 -0.101 RESID 58 (A): -1.566 -0.321 -3.410 -2.252 -4.599 0.710 RESID 59 (G): -3.145 ----- -3.297 -2.979 ----- -0.335 RESID 60 (S): -1.024 -0.028 -2.551 -1.511 -2.386 0.079 RESID 61 (I): -0.902 -0.178 -3.300 -1.978 -2.743 -0.102 RESID 62 (P): ----- -0.052 -2.290 -2.490 -2.345 ----- RESID 63 (K): -1.064 0.118 -3.351 -3.517 -3.421 0.132 RESID 64 (L): -1.606 -0.424 -2.516 -1.794 -2.359 -0.385 RESID 65 (N): -0.122 -0.042 -1.759 -2.740 -3.889 1.025 RESID 66 (T): 1.559 -0.015 -1.069 -2.850 -3.385 0.790 RESID 67 (N): 2.240 0.006 -3.206 -2.118 -3.073 -0.038 RESID 68 (N): 3.946 0.045 -0.792 -3.467 -5.082 -0.847 RESID 69 (A): 3.116 -0.041 -2.405 -1.137 -3.519 0.627 RESID 70 (A): -1.949 0.008 -2.150 -2.672 -3.529 0.139 RESID 71 (A): -3.039 -0.077 -4.084 -3.682 -1.445 0.333 RESID 72 (L): -4.329 -0.282 -5.146 -1.922 -2.881 -0.291 RESID 73 (P): ----- -0.557 -2.713 -0.995 -3.050 ----- RESID 74 (G): -1.479 ----- -1.030 -2.378 ----- 0.498 RESID 75 (K): 0.679 0.079 -1.799 -2.943 -2.304 -0.035 RESID 76 (C): -0.441 0.287 -3.325 -9.483 5.368 -0.213 RESID 77 (G): 1.838 ----- -2.491 -1.438 ----- -0.199 RESID 78 (V): -1.210 0.057 -3.405 -4.138 -1.018 0.673 RESID 79 (S): -4.246 -0.061 -3.575 -2.975 -2.232 -0.149 RESID 80 (I): -4.153 -0.004 -1.276 -2.512 0.613 -0.248 RESID 81 (P): ----- 0.191 -4.674 -3.174 -4.695 ----- RESID 82 (Y): -1.411 -0.057 -3.860 -3.420 -2.729 -0.447 RESID 83 (K): -2.305 -0.061 -0.870 -3.247 -3.547 0.003 RESID 84 (I): 6.753 -0.524 -3.544 -1.190 -3.544 0.795 RESID 85 (S): 2.494 -0.207 -3.583 -3.832 -4.323 -0.966 RESID 86 (T): -1.148 -0.091 -2.502 -2.604 -2.910 0.183 RESID 87 (S): -1.855 0.056 -2.963 -3.071 -2.852 0.313 RESID 88 (T): 0.723 -0.488 6.947 -2.311 -2.013 -0.178 RESID 89 (N): -0.181 0.065 -2.651 -3.541 -2.756 0.079 RESID 90 (C): -0.370 0.105 -3.808 -6.503 10.230 0.460 RESID 91 (N): -2.220 0.084 -2.492 -3.111 -2.929 0.201 RESID 92 (T): -3.333 0.016 -3.135 -3.470 -3.026 -0.312 RESID 93 (V): 1.525 -0.407 -3.767 -1.856 -2.888 -0.400 RESID 94 (R): 1.947 0.331 -4.098 -3.105 -3.872 -0.137 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 83 Average Difference: 0.021 +/- 2.529 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 98 Average Difference: 0.002 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 3.202 ppm Count: 89 Average Difference: 2.548 +/- 1.950 ppm DATA CS_STAT_INFO CA RMS: 3.527 ppm Count: 93 Average Difference: 3.012 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 3.820 ppm Count: 88 Average Difference: 1.983 +/- 3.284 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 83 Average Difference: -0.119 +/- 0.475 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 120.335 3.103 RESID 2 (L): HA 4.344 4.344 4.644 -0.300 RESID 2 (L): C 172.388 172.388 175.131 -2.743 RESID 2 (L): CA 52.560 52.560 54.935 -2.376 RESID 2 (L): CB 40.603 40.603 45.168 -4.565 RESID 2 (L): H 8.368 8.368 8.142 0.226 RESID 3 (S): N 119.868 119.868 117.317 2.551 RESID 3 (S): HA 4.748 4.748 4.793 -0.045 RESID 3 (S): C 173.163 173.163 175.404 -2.241 RESID 3 (S): CA 53.523 53.523 57.305 -3.782 RESID 3 (S): CB 62.412 62.412 65.432 -3.020 RESID 3 (S): H 8.550 8.550 8.455 0.095 RESID 4 (C): N 120.408 120.408 124.271 -3.863 RESID 4 (C): HA 4.586 4.586 4.256 0.330 RESID 4 (C): C 175.067 175.067 176.684 -1.617 RESID 4 (C): CA 52.166 52.166 61.402 -9.236 RESID 4 (C): CB 30.372 30.372 27.568 2.804 RESID 4 (C): H 9.222 9.222 9.056 0.166 RESID 5 (G): N 110.663 110.663 107.724 2.939 RESID 5 (G): C 174.023 174.023 175.440 -1.417 RESID 5 (G): CA 44.577 44.577 47.540 -2.963 RESID 5 (G): H 8.721 8.721 8.563 0.158 RESID 6 (T): N 118.884 118.884 116.092 2.792 RESID 6 (T): HA 4.031 4.031 4.293 -0.262 RESID 6 (T): C 172.782 172.782 176.517 -3.735 RESID 6 (T): CA 62.801 62.801 65.444 -2.643 RESID 6 (T): CB 65.896 65.896 69.272 -3.377 RESID 6 (T): H 7.676 7.676 7.689 -0.013 RESID 7 (V): N 120.789 120.789 123.069 -2.280 RESID 7 (V): HA 3.607 3.607 3.677 -0.070 RESID 7 (V): C 174.356 174.356 177.665 -3.309 RESID 7 (V): CA 63.774 63.774 65.157 -1.383 RESID 7 (V): CB 28.610 28.610 30.498 -1.888 RESID 7 (V): H 7.280 7.280 7.466 -0.186 RESID 8 (S): N 114.047 114.047 115.324 -1.277 RESID 8 (S): HA 3.858 3.858 4.070 -0.212 RESID 8 (S): C 173.948 173.948 175.858 -1.910 RESID 8 (S): CA 59.791 59.791 61.277 -1.486 RESID 8 (S): CB 59.242 59.242 62.802 -3.560 RESID 8 (S): H 8.501 8.501 8.371 0.130 RESID 9 (A): N 123.669 123.669 123.345 0.324 RESID 9 (A): HA 4.165 4.165 4.147 0.018 RESID 9 (A): C 177.740 177.740 178.540 -0.800 RESID 9 (A): CA 52.218 52.218 54.234 -2.016 RESID 9 (A): CB 15.348 15.348 18.434 -3.086 RESID 9 (A): H 7.685 7.685 7.404 0.281 RESID 10 (D): N 118.653 118.653 117.411 1.242 RESID 10 (D): HA 4.414 4.414 4.546 -0.132 RESID 10 (D): C 173.327 173.327 177.856 -4.529 RESID 10 (D): CA 53.357 53.357 55.821 -2.464 RESID 10 (D): CB 35.579 35.579 41.350 -5.771 RESID 10 (D): H 8.161 8.161 7.976 0.185 RESID 11 (L): N 115.104 115.104 119.659 -4.555 RESID 11 (L): HA 4.183 4.183 4.251 -0.068 RESID 11 (L): C 175.206 175.206 178.832 -3.626 RESID 11 (L): CA 51.360 51.360 56.370 -5.010 RESID 11 (L): CB 40.185 40.185 42.188 -2.003 RESID 11 (L): H 7.731 7.731 7.563 0.168 RESID 12 (A): N 124.133 124.133 123.226 0.907 RESID 12 (A): HA 4.309 4.309 4.062 0.247 RESID 12 (A): C 174.540 174.540 177.181 -2.641 RESID 12 (A): CA 54.075 54.075 56.668 -2.593 RESID 12 (A): CB 13.256 13.256 15.892 -2.636 RESID 12 (A): H 7.481 7.481 8.017 -0.536 RESID 13 (P): HA 4.674 4.674 4.446 0.228 RESID 13 (P): C 174.824 174.824 176.287 -1.463 RESID 13 (P): CA 61.982 61.982 63.962 -1.980 RESID 13 (P): CB 28.804 28.804 31.402 -2.598 RESID 14 (C): N 114.225 114.225 118.137 -3.912 RESID 14 (C): HA 4.722 4.722 4.819 -0.097 RESID 14 (C): C 172.376 172.376 176.358 -3.982 RESID 14 (C): CA 51.481 51.481 58.647 -7.166 RESID 14 (C): CB 39.508 39.508 27.234 12.274 RESID 14 (C): H 8.938 8.938 7.734 1.204 RESID 15 (V): N 122.488 122.488 123.202 -0.714 RESID 15 (V): HA 3.350 3.350 3.666 -0.316 RESID 15 (V): C 173.644 173.644 177.422 -3.778 RESID 15 (V): CA 66.608 66.608 67.271 -0.663 RESID 15 (V): CB 28.692 28.692 31.680 -2.988 RESID 15 (V): H 7.767 7.767 7.710 0.057 RESID 16 (T): N 112.169 112.169 113.756 -1.587 RESID 16 (T): HA 4.012 4.012 3.909 0.103 RESID 16 (T): C 175.021 175.021 175.867 -0.846 RESID 16 (T): CA 63.879 63.879 66.175 -2.296 RESID 16 (T): CB 65.364 65.364 68.833 -3.469 RESID 16 (T): H 8.258 8.258 8.602 -0.344 RESID 17 (Y): N 124.563 124.563 120.779 3.784 RESID 17 (Y): HA 4.265 4.265 4.268 -0.003 RESID 17 (Y): C 174.326 174.326 177.619 -3.293 RESID 17 (Y): CA 58.001 58.001 60.016 -2.015 RESID 17 (Y): CB 35.252 35.252 38.005 -2.752 RESID 17 (Y): H 8.280 8.280 8.107 0.173 RESID 18 (L): N 119.213 119.213 119.442 -0.229 RESID 18 (L): HA 3.630 3.630 3.582 0.048 RESID 18 (L): C 172.858 172.858 178.750 -5.892 RESID 18 (L): CA 54.171 54.171 57.549 -3.378 RESID 18 (L): CB 38.310 38.310 41.739 -3.429 RESID 18 (L): H 8.394 8.394 7.954 0.440 RESID 19 (Q): N 114.782 114.782 114.187 0.595 RESID 19 (Q): HA 4.582 4.582 4.533 0.049 RESID 19 (Q): C 172.754 172.754 175.625 -2.871 RESID 19 (Q): CA 52.320 52.320 55.387 -3.067 RESID 19 (Q): CB 27.954 27.954 29.086 -1.132 RESID 19 (Q): H 7.319 7.319 7.588 -0.269 RESID 20 (A): N 126.473 126.473 124.758 1.715 RESID 20 (A): HA 4.494 4.494 4.571 -0.077 RESID 20 (A): C 171.072 171.072 175.818 -4.746 RESID 20 (A): CA 48.862 48.862 50.165 -1.303 RESID 20 (A): CB 15.610 15.610 18.864 -3.254 RESID 20 (A): H 7.292 7.292 7.507 -0.215 RESID 21 (P): HA 4.440 4.440 4.476 -0.036 RESID 21 (P): C 174.052 174.052 177.044 -2.992 RESID 21 (P): CA 59.522 59.522 61.907 -2.385 RESID 21 (P): CB 29.853 29.853 32.284 -2.431 RESID 22 (N): N 117.448 117.448 118.220 -0.772 RESID 22 (N): HA 4.754 4.754 4.448 0.306 RESID 22 (N): C 173.299 173.299 175.808 -2.509 RESID 22 (N): CA 51.478 51.478 55.592 -4.114 RESID 22 (N): CB 35.291 35.291 37.864 -2.573 RESID 22 (N): H 8.466 8.466 8.929 -0.463 RESID 23 (N): N 113.171 113.171 115.835 -2.664 RESID 23 (N): HA 4.555 4.555 4.607 -0.052 RESID 23 (N): C 172.210 172.210 174.720 -2.510 RESID 23 (N): CA 50.626 50.626 53.468 -2.842 RESID 23 (N): CB 34.278 34.278 37.719 -3.441 RESID 23 (N): H 8.187 8.187 8.220 -0.033 RESID 24 (A): N 122.578 122.578 122.725 -0.147 RESID 24 (A): HA 4.394 4.394 4.528 -0.134 RESID 24 (A): C 173.708 173.708 176.812 -3.104 RESID 24 (A): CA 49.696 49.696 52.188 -2.492 RESID 24 (A): CB 18.288 18.288 20.099 -1.811 RESID 24 (A): H 7.381 7.381 7.554 -0.173 RESID 25 (S): N 115.237 115.237 115.387 -0.150 RESID 25 (S): HA 4.922 4.922 4.513 0.409 RESID 25 (S): C 181.107 181.107 172.186 8.921 RESID 25 (S): CA 53.033 53.033 55.046 -2.013 RESID 25 (S): CB 61.549 61.549 65.251 -3.702 RESID 25 (S): H 8.649 8.649 8.280 0.369 RESID 26 (P): HA 4.014 4.014 4.308 -0.294 RESID 26 (P): CA 57.292 57.292 60.939 -3.647 RESID 26 (P): CB 27.450 27.450 30.808 -3.358 RESID 27 (P): HA 4.881 4.881 4.802 0.079 RESID 27 (P): CA 58.500 58.500 60.613 -2.113 RESID 27 (P): CB 28.489 28.489 31.464 -2.975 RESID 28 (P): HA 4.421 4.421 4.252 0.169 RESID 28 (P): CA 64.505 64.505 66.839 -2.334 RESID 28 (P): CB 26.217 26.217 29.700 -3.483 RESID 29 (P): HA 4.477 4.477 4.382 0.095 RESID 29 (P): C 177.330 177.330 178.612 -1.282 RESID 29 (P): CA 62.883 62.883 65.242 -2.359 RESID 29 (P): CB 28.301 28.301 31.212 -2.911 RESID 30 (C): N 114.694 114.694 117.685 -2.991 RESID 30 (C): HA 4.456 4.456 4.237 0.219 RESID 30 (C): C 172.260 172.260 176.533 -4.273 RESID 30 (C): CA 55.585 55.585 61.875 -6.290 RESID 30 (C): CB 34.602 34.602 26.122 8.480 RESID 30 (C): H 7.637 7.637 7.623 0.014 RESID 31 (C): N 116.335 116.335 120.448 -4.113 RESID 31 (C): HA 4.607 4.607 4.100 0.507 RESID 31 (C): C 174.401 174.401 177.191 -2.790 RESID 31 (C): CA 51.858 51.858 63.221 -11.363 RESID 31 (C): CB 29.979 29.979 25.659 4.320 RESID 31 (C): H 7.083 7.083 8.090 -1.007 RESID 32 (A): N 121.738 121.738 121.845 -0.107 RESID 32 (A): HA 4.070 4.070 3.910 0.160 RESID 32 (A): C 177.730 177.730 179.278 -1.548 RESID 32 (A): CA 52.557 52.557 55.188 -2.631 RESID 32 (A): CB 15.204 15.204 17.956 -2.752 RESID 32 (A): H 8.481 8.481 7.829 0.652 RESID 33 (G): N 108.715 108.715 106.525 2.190 RESID 33 (G): C 172.825 172.825 176.298 -3.473 RESID 33 (G): CA 44.748 44.748 47.165 -2.417 RESID 33 (G): H 7.683 7.683 7.869 -0.186 RESID 34 (V): N 121.079 121.079 120.688 0.391 RESID 34 (V): HA 3.489 3.489 3.718 -0.229 RESID 34 (V): C 174.764 174.764 178.563 -3.799 RESID 34 (V): CA 63.930 63.930 66.066 -2.136 RESID 34 (V): CB 29.037 29.037 31.280 -2.243 RESID 34 (V): H 8.085 8.085 7.495 0.590 RESID 35 (K): N 117.845 117.845 117.953 -0.108 RESID 35 (K): HA 3.814 3.814 4.142 -0.328 RESID 35 (K): C 176.677 176.677 178.686 -2.009 RESID 35 (K): CA 57.849 57.849 58.715 -0.866 RESID 35 (K): CB 29.635 29.635 31.782 -2.147 RESID 35 (K): H 8.089 8.089 7.768 0.321 RESID 36 (K): N 120.507 120.507 120.699 -0.192 RESID 36 (K): HA 3.946 3.946 4.111 -0.165 RESID 36 (K): C 176.481 176.481 178.292 -1.811 RESID 36 (K): CA 56.889 56.889 58.263 -1.374 RESID 36 (K): CB 29.999 29.999 32.203 -2.204 RESID 36 (K): H 7.940 7.940 7.659 0.281 RESID 37 (L): N 121.929 121.929 119.991 1.938 RESID 37 (L): HA 4.012 4.012 3.959 0.053 RESID 37 (L): C 175.490 175.490 178.370 -2.880 RESID 37 (L): CA 55.567 55.567 57.297 -1.730 RESID 37 (L): CB 38.621 38.621 41.697 -3.076 RESID 37 (L): H 7.882 7.882 7.465 0.417 RESID 38 (L): N 117.061 117.061 119.545 -2.484 RESID 38 (L): HA 4.050 4.050 3.994 0.056 RESID 38 (L): C 177.275 177.275 178.416 -1.141 RESID 38 (L): CA 54.535 54.535 57.616 -3.081 RESID 38 (L): CB 38.448 38.448 41.554 -3.106 RESID 38 (L): H 7.812 7.812 7.584 0.228 RESID 39 (A): N 119.986 119.986 117.797 2.189 RESID 39 (A): HA 4.105 4.105 4.309 -0.204 RESID 39 (A): C 175.721 175.721 177.659 -1.938 RESID 39 (A): CA 50.910 50.910 52.267 -1.357 RESID 39 (A): CB 15.545 15.545 18.864 -3.319 RESID 39 (A): H 7.914 7.914 7.663 0.251 RESID 40 (A): N 118.015 118.015 122.694 -4.679 RESID 40 (A): HA 4.266 4.266 4.291 -0.025 RESID 40 (A): C 174.416 174.416 178.006 -3.590 RESID 40 (A): CA 49.886 49.886 52.692 -2.806 RESID 40 (A): CB 16.330 16.330 20.066 -3.736 RESID 40 (A): H 7.302 7.302 7.543 -0.241 RESID 41 (A): N 122.389 122.389 120.659 1.730 RESID 41 (A): HA 4.605 4.605 4.220 0.385 RESID 41 (A): C 172.709 172.709 177.227 -4.518 RESID 41 (A): CA 47.917 47.917 52.408 -4.491 RESID 41 (A): CB 15.072 15.072 19.880 -4.808 RESID 41 (A): H 7.304 7.304 7.566 -0.262 RESID 42 (T): N 113.142 113.142 115.988 -2.846 RESID 42 (T): HA 4.422 4.422 4.321 0.101 RESID 42 (T): C 172.086 172.086 175.297 -3.211 RESID 42 (T): CA 59.772 59.772 63.000 -3.228 RESID 42 (T): CB 66.992 66.992 69.508 -2.516 RESID 42 (T): H 8.663 8.663 8.653 0.010 RESID 43 (T): N 111.501 111.501 113.173 -1.672 RESID 43 (T): HA 4.704 4.704 4.397 0.307 RESID 43 (T): C 172.283 172.283 175.316 -3.033 RESID 43 (T): CA 56.869 56.869 60.416 -3.547 RESID 43 (T): CB 69.211 69.211 71.068 -1.857 RESID 43 (T): H 7.705 7.705 7.565 0.140 RESID 44 (T): N 119.157 119.157 115.357 3.800 RESID 44 (T): HA 3.861 3.861 4.287 -0.426 RESID 44 (T): CA 66.420 66.420 67.698 -1.278 RESID 44 (T): CB 63.702 63.702 66.997 -3.295 RESID 44 (T): H 9.305 9.305 8.439 0.866 RESID 45 (P): HA 4.345 4.345 4.049 0.296 RESID 45 (P): C 177.238 177.238 177.859 -0.621 RESID 45 (P): CA 63.192 63.192 64.713 -1.521 RESID 45 (P): CB 28.232 28.232 31.056 -2.824 RESID 46 (D): N 117.412 117.412 119.597 -2.185 RESID 46 (D): HA 4.571 4.571 4.368 0.203 RESID 46 (D): C 175.358 175.358 177.812 -2.454 RESID 46 (D): CA 54.436 54.436 56.787 -2.351 RESID 46 (D): CB 37.884 37.884 40.522 -2.638 RESID 46 (D): H 7.238 7.238 7.879 -0.641 RESID 47 (R): N 122.342 122.342 117.945 4.397 RESID 47 (R): HA 3.754 3.754 4.016 -0.262 RESID 47 (R): C 176.688 176.688 178.654 -1.966 RESID 47 (R): CA 57.351 57.351 58.886 -1.535 RESID 47 (R): CB 26.606 26.606 29.486 -2.880 RESID 47 (R): H 8.383 8.383 7.485 0.898 RESID 48 (Q): N 120.813 120.813 119.278 1.535 RESID 48 (Q): HA 3.650 3.650 4.095 -0.445 RESID 48 (Q): C 175.354 175.354 177.655 -2.301 RESID 48 (Q): CA 56.742 56.742 58.661 -1.919 RESID 48 (Q): CB 25.406 25.406 28.463 -3.057 RESID 48 (Q): H 8.176 8.176 7.679 0.497 RESID 49 (A): N 122.476 122.476 121.266 1.210 RESID 49 (A): HA 4.224 4.224 3.995 0.229 RESID 49 (A): C 177.581 177.581 179.053 -1.472 RESID 49 (A): CA 52.410 52.410 54.739 -2.329 RESID 49 (A): CB 15.305 15.305 17.992 -2.687 RESID 49 (A): H 8.079 8.079 7.537 0.542 RESID 50 (A): N 121.104 121.104 120.507 0.597 RESID 50 (A): HA 3.686 3.686 3.971 -0.285 RESID 50 (A): C 175.478 175.478 178.707 -3.229 RESID 50 (A): CA 53.344 53.344 55.216 -1.872 RESID 50 (A): CB 14.032 14.032 17.865 -3.833 RESID 50 (A): H 8.494 8.494 7.621 0.873 RESID 51 (C): N 117.063 117.063 118.354 -1.291 RESID 51 (C): HA 4.091 4.091 4.295 -0.204 RESID 51 (C): C 173.692 173.692 177.199 -3.507 RESID 51 (C): CA 57.660 57.660 60.958 -3.298 RESID 51 (C): CB 34.278 34.278 25.444 8.834 RESID 51 (C): H 7.466 7.466 8.009 -0.543 RESID 52 (N): N 120.867 120.867 118.865 2.002 RESID 52 (N): HA 4.403 4.403 4.551 -0.148 RESID 52 (N): C 176.290 176.290 177.156 -0.866 RESID 52 (N): CA 54.177 54.177 56.354 -2.177 RESID 52 (N): CB 36.302 36.302 38.202 -1.900 RESID 52 (N): H 8.164 8.164 7.654 0.510 RESID 53 (C): N 119.542 119.542 118.817 0.725 RESID 53 (C): HA 4.543 4.543 4.336 0.207 RESID 53 (C): C 175.294 175.294 177.408 -2.114 RESID 53 (C): CA 53.637 53.637 62.809 -9.172 RESID 53 (C): CB 34.302 34.302 26.084 8.218 RESID 53 (C): H 8.974 8.974 8.085 0.889 RESID 54 (L): N 124.510 124.510 121.148 3.362 RESID 54 (L): HA 3.964 3.964 3.980 -0.016 RESID 54 (L): C 175.082 175.082 178.389 -3.307 RESID 54 (L): CA 55.725 55.725 59.072 -3.347 RESID 54 (L): CB 39.035 39.035 41.420 -2.385 RESID 54 (L): H 8.794 8.794 8.052 0.742 RESID 55 (K): N 120.615 120.615 118.652 1.963 RESID 55 (K): HA 3.929 3.929 4.015 -0.086 RESID 55 (K): C 176.860 176.860 178.442 -1.582 RESID 55 (K): CA 57.089 57.089 59.202 -2.113 RESID 55 (K): CB 30.420 30.420 31.589 -1.169 RESID 55 (K): H 8.119 8.119 7.887 0.232 RESID 56 (S): N 113.653 113.653 114.407 -0.754 RESID 56 (S): HA 4.202 4.202 4.345 -0.143 RESID 56 (S): C 175.009 175.009 176.721 -1.712 RESID 56 (S): CA 58.397 58.397 60.807 -2.410 RESID 56 (S): CB 60.063 60.063 63.098 -3.035 RESID 56 (S): H 7.746 7.746 7.365 0.381 RESID 57 (A): N 125.184 125.184 123.869 1.315 RESID 57 (A): HA 4.073 4.073 4.028 0.045 RESID 57 (A): C 177.735 177.735 179.068 -1.333 RESID 57 (A): CA 52.222 52.222 54.623 -2.401 RESID 57 (A): CB 14.710 14.710 17.959 -3.249 RESID 57 (A): H 8.370 8.370 8.684 -0.314 RESID 58 (A): N 119.288 119.288 120.270 -0.982 RESID 58 (A): HA 3.873 3.873 4.033 -0.160 RESID 58 (A): C 176.201 176.201 179.591 -3.390 RESID 58 (A): CA 52.154 52.154 54.395 -2.240 RESID 58 (A): CB 13.944 13.944 18.479 -4.535 RESID 58 (A): H 8.355 8.355 8.161 0.194 RESID 59 (G): N 101.896 101.896 104.066 -2.170 RESID 59 (G): C 171.619 171.619 175.285 -3.666 RESID 59 (G): CA 43.245 43.245 45.123 -1.878 RESID 59 (G): H 7.613 7.613 8.065 -0.452 RESID 60 (S): N 114.297 114.297 115.127 -0.830 RESID 60 (S): HA 4.548 4.548 4.540 0.007 RESID 60 (S): C 171.232 171.232 174.148 -2.916 RESID 60 (S): CA 55.817 55.817 57.667 -1.850 RESID 60 (S): CB 61.793 61.793 64.057 -2.264 RESID 60 (S): H 7.570 7.570 7.877 -0.307 RESID 61 (I): N 125.096 125.096 126.574 -1.478 RESID 61 (I): HA 4.272 4.272 4.475 -0.203 RESID 61 (I): C 170.966 170.966 174.277 -3.311 RESID 61 (I): CA 56.364 56.364 58.316 -1.952 RESID 61 (I): CB 36.307 36.307 38.648 -2.341 RESID 61 (I): H 7.222 7.222 7.405 -0.183 RESID 62 (P): HA 4.317 4.317 4.492 -0.175 RESID 62 (P): C 173.935 173.935 176.369 -2.434 RESID 62 (P): CA 60.634 60.634 63.310 -2.676 RESID 62 (P): CB 29.399 29.399 31.748 -2.349 RESID 63 (K): N 115.837 115.837 117.174 -1.337 RESID 63 (K): HA 3.916 3.916 3.822 0.094 RESID 63 (K): C 172.800 172.800 176.103 -3.303 RESID 63 (K): CA 53.303 53.303 56.471 -3.168 RESID 63 (K): CB 26.973 26.973 29.741 -2.768 RESID 63 (K): H 8.584 8.584 8.567 0.017 RESID 64 (L): N 118.672 118.672 120.431 -1.759 RESID 64 (L): HA 3.625 3.625 4.002 -0.377 RESID 64 (L): C 173.690 173.690 175.773 -2.083 RESID 64 (L): CA 53.929 53.929 55.891 -1.962 RESID 64 (L): CB 39.878 39.878 42.099 -2.221 RESID 64 (L): H 7.116 7.116 7.572 -0.456 RESID 65 (N): N 125.562 125.562 125.406 0.156 RESID 65 (N): HA 4.879 4.879 4.941 -0.062 RESID 65 (N): C 174.338 174.338 175.976 -1.638 RESID 65 (N): CA 48.862 48.862 51.529 -2.667 RESID 65 (N): CB 34.238 34.238 39.209 -4.971 RESID 65 (N): H 9.348 9.348 8.341 1.007 RESID 66 (T): N 118.448 118.448 118.919 -0.471 RESID 66 (T): HA 3.840 3.840 3.838 0.002 RESID 66 (T): C 174.820 174.820 175.981 -1.161 RESID 66 (T): CA 62.576 62.576 65.772 -3.196 RESID 66 (T): CB 65.348 65.348 68.737 -3.389 RESID 66 (T): H 8.735 8.735 8.432 0.303 RESID 67 (N): N 121.545 121.545 118.734 2.811 RESID 67 (N): HA 4.460 4.460 4.403 0.057 RESID 67 (N): C 174.825 174.825 177.723 -2.898 RESID 67 (N): CA 53.781 53.781 56.177 -2.396 RESID 67 (N): CB 35.495 35.495 38.616 -3.121 RESID 67 (N): H 8.229 8.229 8.024 0.205 RESID 68 (N): N 122.399 122.399 118.471 3.928 RESID 68 (N): HA 4.463 4.463 4.399 0.064 RESID 68 (N): C 175.357 175.357 176.222 -0.865 RESID 68 (N): CA 52.009 52.009 55.671 -3.662 RESID 68 (N): CB 32.853 32.853 38.043 -5.190 RESID 68 (N): H 7.153 7.153 7.908 -0.755 RESID 69 (A): N 123.588 123.588 120.990 2.598 RESID 69 (A): HA 3.930 3.930 4.144 -0.214 RESID 69 (A): C 175.919 175.919 178.292 -2.373 RESID 69 (A): CA 53.087 53.087 54.305 -1.218 RESID 69 (A): CB 14.867 14.867 18.185 -3.318 RESID 69 (A): H 7.942 7.942 7.408 0.534 RESID 70 (A): N 117.736 117.736 119.513 -1.777 RESID 70 (A): HA 4.250 4.250 4.202 0.048 RESID 70 (A): C 176.704 176.704 178.827 -2.123 RESID 70 (A): CA 51.706 51.706 54.328 -2.623 RESID 70 (A): CB 15.507 15.507 19.027 -3.520 RESID 70 (A): H 7.574 7.574 7.403 0.171 RESID 71 (A): N 117.858 117.858 120.790 -2.932 RESID 71 (A): HA 4.321 4.321 4.389 -0.068 RESID 71 (A): C 175.190 175.190 179.217 -4.027 RESID 71 (A): CA 50.142 50.142 53.758 -3.616 RESID 71 (A): CB 16.908 16.908 18.384 -1.476 RESID 71 (A): H 7.676 7.676 7.370 0.306 RESID 72 (L): N 117.566 117.566 122.216 -4.650 RESID 72 (L): HA 4.097 4.097 4.376 -0.279 RESID 72 (L): C 170.406 170.406 175.451 -5.045 RESID 72 (L): CA 57.688 57.688 59.730 -2.042 RESID 72 (L): CB 36.632 36.632 39.631 -2.999 RESID 72 (L): H 7.494 7.494 7.660 -0.166 RESID 73 (P): HA 3.793 3.793 4.319 -0.526 RESID 73 (P): C 176.416 176.416 179.290 -2.874 RESID 73 (P): CA 64.431 64.431 65.904 -1.473 RESID 73 (P): CB 27.928 27.928 30.759 -2.831 RESID 74 (G): N 106.170 106.170 107.257 -1.087 RESID 74 (G): C 176.081 176.081 176.419 -0.338 RESID 74 (G): CA 44.577 44.577 47.211 -2.634 RESID 74 (G): H 8.374 8.374 7.872 0.502 RESID 75 (K): N 121.379 121.379 119.274 2.105 RESID 75 (K): HA 4.162 4.162 4.234 -0.072 RESID 75 (K): C 175.735 175.735 177.929 -2.194 RESID 75 (K): CA 56.053 56.053 57.694 -1.641 RESID 75 (K): CB 30.087 30.087 31.986 -1.899 RESID 75 (K): H 8.417 8.417 8.366 0.051 RESID 76 (C): N 115.021 115.021 116.521 -1.500 RESID 76 (C): HA 4.895 4.895 4.353 0.542 RESID 76 (C): C 172.300 172.300 174.726 -2.426 RESID 76 (C): CA 49.730 49.730 59.631 -9.901 RESID 76 (C): CB 32.817 32.817 27.201 5.617 RESID 76 (C): H 7.756 7.756 7.664 0.092 RESID 77 (G): N 109.352 109.352 107.134 2.218 RESID 77 (G): C 171.753 171.753 174.264 -2.511 RESID 77 (G): CA 43.794 43.794 45.415 -1.621 RESID 77 (G): H 7.894 7.894 7.623 0.271 RESID 78 (V): N 115.528 115.528 116.756 -1.228 RESID 78 (V): HA 4.491 4.491 4.472 0.019 RESID 78 (V): C 171.256 171.256 174.645 -3.389 RESID 78 (V): CA 56.800 56.800 60.751 -3.951 RESID 78 (V): CB 31.741 31.741 32.841 -1.100 RESID 78 (V): H 8.137 8.137 7.464 0.673 RESID 79 (S): N 116.418 116.418 120.849 -4.431 RESID 79 (S): HA 4.583 4.583 4.675 -0.092 RESID 79 (S): C 170.681 170.681 174.250 -3.569 RESID 79 (S): CA 54.258 54.258 57.257 -2.999 RESID 79 (S): CB 61.468 61.468 63.982 -2.514 RESID 79 (S): H 8.124 8.124 8.319 -0.195 RESID 80 (I): N 120.257 120.257 123.120 -2.863 RESID 80 (I): HA 4.639 4.639 4.758 -0.119 RESID 80 (I): C 172.830 172.830 174.893 -2.063 RESID 80 (I): CA 55.333 55.333 57.250 -1.917 RESID 80 (I): CB 38.093 38.093 37.052 1.041 RESID 80 (I): H 8.089 8.089 8.342 -0.253 RESID 81 (P): HA 4.547 4.547 4.446 0.101 RESID 81 (P): C 171.325 171.325 175.945 -4.620 RESID 81 (P): CA 60.903 60.903 64.152 -3.249 RESID 81 (P): CB 27.693 27.693 32.265 -4.572 RESID 82 (Y): N 115.259 115.259 116.930 -1.671 RESID 82 (Y): HA 4.732 4.732 4.750 -0.018 RESID 82 (Y): C 170.187 170.187 173.524 -3.337 RESID 82 (Y): CA 51.930 51.930 55.597 -3.667 RESID 82 (Y): CB 37.275 37.275 38.982 -1.707 RESID 82 (Y): H 6.642 6.642 7.558 -0.916 RESID 83 (K): N 116.992 116.992 117.792 -0.800 RESID 83 (K): HA 4.464 4.464 4.337 0.127 RESID 83 (K): C 174.342 174.342 175.656 -1.314 RESID 83 (K): CA 51.653 51.653 54.397 -2.744 RESID 83 (K): CB 31.513 31.513 35.089 -3.576 RESID 83 (K): H 8.301 8.301 8.192 0.109 RESID 84 (I): N 126.906 126.906 122.437 4.469 RESID 84 (I): HA 3.913 3.913 4.196 -0.283 RESID 84 (I): C 170.945 170.945 174.706 -3.761 RESID 84 (I): CA 59.761 59.761 61.450 -1.689 RESID 84 (I): CB 33.534 33.534 36.593 -3.058 RESID 84 (I): H 9.304 9.304 8.481 0.823 RESID 85 (S): N 120.246 120.246 120.386 -0.140 RESID 85 (S): HA 4.563 4.563 4.779 -0.216 RESID 85 (S): C 171.695 171.695 174.678 -2.983 RESID 85 (S): CA 53.394 53.394 57.358 -3.964 RESID 85 (S): CB 61.638 61.638 66.272 -4.634 RESID 85 (S): H 7.256 7.256 8.006 -0.750 RESID 86 (T): N 115.458 115.458 115.487 -0.029 RESID 86 (T): HA 4.147 4.147 4.189 -0.042 RESID 86 (T): C 172.663 172.663 175.830 -3.167 RESID 86 (T): CA 61.527 61.527 64.497 -2.970 RESID 86 (T): CB 65.858 65.858 68.968 -3.110 RESID 86 (T): H 8.819 8.819 8.566 0.253 RESID 87 (S): N 114.029 114.029 114.612 -0.583 RESID 87 (S): HA 4.524 4.524 4.479 0.045 RESID 87 (S): C 172.010 172.010 174.457 -2.447 RESID 87 (S): CA 55.408 55.408 58.383 -2.975 RESID 87 (S): CB 61.144 61.144 63.223 -2.079 RESID 87 (S): H 8.239 8.239 7.940 0.299 RESID 88 (T): N 120.831 120.831 118.692 2.139 RESID 88 (T): HA 3.808 3.808 4.295 -0.487 RESID 88 (T): C 181.273 181.273 174.189 7.084 RESID 88 (T): CA 61.409 61.409 64.069 -2.659 RESID 88 (T): CB 67.556 67.556 69.293 -1.737 RESID 88 (T): H 7.142 7.142 7.226 -0.084 RESID 89 (N): N 124.818 124.818 125.914 -1.096 RESID 89 (N): HA 4.819 4.819 4.780 0.039 RESID 89 (N): C 173.325 173.325 175.658 -2.333 RESID 89 (N): CA 48.483 48.483 52.846 -4.363 RESID 89 (N): CB 34.958 34.958 38.662 -3.704 RESID 89 (N): H 8.754 8.754 8.745 0.009 RESID 90 (C): N 123.361 123.361 124.132 -0.771 RESID 90 (C): HA 4.174 4.174 4.049 0.125 RESID 90 (C): C 172.573 172.573 175.939 -3.366 RESID 90 (C): CA 54.158 54.158 60.747 -6.589 RESID 90 (C): CB 36.687 36.687 26.583 10.104 RESID 90 (C): H 8.790 8.790 8.340 0.450 RESID 91 (N): N 115.199 115.199 115.897 -0.698 RESID 91 (N): HA 4.578 4.578 4.525 0.053 RESID 91 (N): C 173.584 173.584 176.660 -3.076 RESID 91 (N): CA 52.264 52.264 55.695 -3.431 RESID 91 (N): CB 35.690 35.690 38.350 -2.660 RESID 91 (N): H 8.320 8.320 8.538 -0.218 RESID 92 (T): N 107.497 107.497 109.845 -2.348 RESID 92 (T): HA 4.388 4.388 4.246 0.142 RESID 92 (T): C 171.702 171.702 175.180 -3.478 RESID 92 (T): CA 58.280 58.280 62.815 -4.535 RESID 92 (T): CB 66.107 66.107 69.789 -3.682 RESID 92 (T): H 7.338 7.338 7.648 -0.310 RESID 93 (V): N 123.151 123.151 121.828 1.323 RESID 93 (V): HA 3.667 3.667 3.885 -0.218 RESID 93 (V): C 172.207 172.207 175.681 -3.474 RESID 93 (V): CA 59.846 59.846 61.656 -1.810 RESID 93 (V): CB 29.999 29.999 32.417 -2.418 RESID 93 (V): H 6.806 6.806 6.964 -0.158 RESID 94 (R): N 127.129 127.129 122.406 4.723 RESID 94 (R): HA 4.339 4.339 3.826 0.513 RESID 94 (R): C 171.859 171.859 176.083 -4.224 RESID 94 (R): CA 52.395 52.395 55.884 -3.489 RESID 94 (R): CB 26.973 26.973 30.677 -3.704 RESID 94 (R): H 8.201 8.201 8.125 0.076 N HA C CA CB H RESID 3 (S): 2.551 -0.045 -2.241 -3.782 -3.020 0.095 RESID 4 (C): -3.863 0.330 -1.617 -9.236 2.804 0.166 RESID 5 (G): 2.939 ----- -1.417 -2.963 ----- 0.158 RESID 6 (T): 2.792 -0.262 -3.735 -2.643 -3.377 -0.013 RESID 7 (V): -2.280 -0.070 -3.309 -1.383 -1.888 -0.186 RESID 8 (S): -1.277 -0.212 -1.910 -1.486 -3.560 0.130 RESID 9 (A): 0.324 0.018 -0.800 -2.016 -3.086 0.281 RESID 10 (D): 1.242 -0.132 -4.529 -2.464 -5.771 0.185 RESID 11 (L): -4.555 -0.068 -3.626 -5.010 -2.003 0.168 RESID 12 (A): 0.907 0.247 -2.641 -2.593 -2.636 -0.536 RESID 13 (P): ----- 0.228 -1.463 -1.980 -2.598 ----- RESID 14 (C): -3.912 -0.097 -3.982 -7.166 12.274 1.204 RESID 15 (V): -0.714 -0.316 -3.778 -0.663 -2.988 0.057 RESID 16 (T): -1.587 0.103 -0.846 -2.296 -3.469 -0.344 RESID 17 (Y): 3.784 -0.003 -3.293 -2.015 -2.752 0.173 RESID 18 (L): -0.229 0.048 -5.892 -3.378 -3.429 0.440 RESID 19 (Q): 0.595 0.049 -2.871 -3.067 -1.132 -0.269 RESID 20 (A): 1.715 -0.077 -4.746 -1.303 -3.254 -0.215 RESID 21 (P): ----- -0.036 -2.992 -2.385 -2.431 ----- RESID 22 (N): -0.772 0.306 -2.509 -4.114 -2.573 -0.463 RESID 23 (N): -2.664 -0.052 -2.510 -2.842 -3.441 -0.033 RESID 24 (A): -0.147 -0.134 -3.104 -2.492 -1.811 -0.173 RESID 25 (S): -0.150 0.409 8.921 -2.013 -3.702 0.369 RESID 26 (P): ----- -0.294 ----- -3.647 -3.358 ----- RESID 27 (P): ----- 0.079 ----- -2.113 -2.975 ----- RESID 28 (P): ----- 0.169 ----- -2.334 -3.483 ----- RESID 29 (P): ----- 0.095 -1.282 -2.359 -2.911 ----- RESID 30 (C): -2.991 0.219 -4.273 -6.290 8.480 0.014 RESID 31 (C): -4.113 0.507 -2.790 -11.363 4.320 -1.007 RESID 32 (A): -0.107 0.160 -1.548 -2.631 -2.752 0.652 RESID 33 (G): 2.190 ----- -3.473 -2.417 ----- -0.186 RESID 34 (V): 0.391 -0.229 -3.799 -2.136 -2.243 0.590 RESID 35 (K): -0.108 -0.328 -2.009 -0.866 -2.147 0.321 RESID 36 (K): -0.192 -0.165 -1.811 -1.374 -2.204 0.281 RESID 37 (L): 1.938 0.053 -2.880 -1.730 -3.076 0.417 RESID 38 (L): -2.484 0.056 -1.141 -3.081 -3.106 0.228 RESID 39 (A): 2.189 -0.204 -1.938 -1.357 -3.319 0.251 RESID 40 (A): -4.679 -0.025 -3.590 -2.806 -3.736 -0.241 RESID 41 (A): 1.730 0.385 -4.518 -4.491 -4.808 -0.262 RESID 42 (T): -2.846 0.101 -3.211 -3.228 -2.516 0.010 RESID 43 (T): -1.672 0.307 -3.033 -3.547 -1.857 0.140 RESID 44 (T): 3.800 -0.426 ----- -1.278 -3.295 0.866 RESID 45 (P): ----- 0.296 -0.621 -1.521 -2.824 ----- RESID 46 (D): -2.185 0.203 -2.454 -2.351 -2.638 -0.641 RESID 47 (R): 4.397 -0.262 -1.966 -1.535 -2.880 0.898 RESID 48 (Q): 1.535 -0.445 -2.301 -1.919 -3.057 0.497 RESID 49 (A): 1.210 0.229 -1.472 -2.329 -2.687 0.542 RESID 50 (A): 0.597 -0.285 -3.229 -1.872 -3.833 0.873 RESID 51 (C): -1.291 -0.204 -3.507 -3.298 8.834 -0.543 RESID 52 (N): 2.002 -0.148 -0.866 -2.177 -1.900 0.510 RESID 53 (C): 0.725 0.207 -2.114 -9.172 8.218 0.889 RESID 54 (L): 3.362 -0.016 -3.307 -3.347 -2.385 0.742 RESID 55 (K): 1.963 -0.086 -1.582 -2.113 -1.169 0.232 RESID 56 (S): -0.754 -0.143 -1.712 -2.410 -3.035 0.381 RESID 57 (A): 1.315 0.045 -1.333 -2.401 -3.249 -0.314 RESID 58 (A): -0.982 -0.160 -3.390 -2.240 -4.535 0.194 RESID 59 (G): -2.170 ----- -3.666 -1.878 ----- -0.452 RESID 60 (S): -0.830 0.007 -2.916 -1.850 -2.264 -0.307 RESID 61 (I): -1.478 -0.203 -3.311 -1.952 -2.341 -0.183 RESID 62 (P): ----- -0.175 -2.434 -2.676 -2.349 ----- RESID 63 (K): -1.337 0.094 -3.303 -3.168 -2.768 0.017 RESID 64 (L): -1.759 -0.377 -2.083 -1.962 -2.221 -0.456 RESID 65 (N): 0.156 -0.062 -1.638 -2.667 -4.971 1.007 RESID 66 (T): -0.471 0.002 -1.161 -3.196 -3.389 0.303 RESID 67 (N): 2.811 0.057 -2.898 -2.396 -3.121 0.205 RESID 68 (N): 3.928 0.064 -0.865 -3.662 -5.190 -0.755 RESID 69 (A): 2.598 -0.214 -2.373 -1.218 -3.318 0.534 RESID 70 (A): -1.777 0.048 -2.123 -2.623 -3.520 0.171 RESID 71 (A): -2.932 -0.068 -4.027 -3.616 -1.476 0.306 RESID 72 (L): -4.650 -0.279 -5.045 -2.042 -2.999 -0.166 RESID 73 (P): ----- -0.526 -2.874 -1.473 -2.831 ----- RESID 74 (G): -1.087 ----- -0.338 -2.634 ----- 0.502 RESID 75 (K): 2.105 -0.072 -2.194 -1.641 -1.899 0.051 RESID 76 (C): -1.500 0.542 -2.426 -9.901 5.617 0.092 RESID 77 (G): 2.218 ----- -2.511 -1.621 ----- 0.271 RESID 78 (V): -1.228 0.019 -3.389 -3.951 -1.100 0.673 RESID 79 (S): -4.431 -0.092 -3.569 -2.999 -2.514 -0.195 RESID 80 (I): -2.863 -0.119 -2.063 -1.917 1.041 -0.253 RESID 81 (P): ----- 0.101 -4.620 -3.249 -4.572 ----- RESID 82 (Y): -1.671 -0.018 -3.337 -3.667 -1.707 -0.916 RESID 83 (K): -0.800 0.127 -1.314 -2.744 -3.576 0.109 RESID 84 (I): 4.469 -0.283 -3.761 -1.689 -3.058 0.823 RESID 85 (S): -0.140 -0.216 -2.983 -3.964 -4.634 -0.750 RESID 86 (T): -0.029 -0.042 -3.167 -2.970 -3.110 0.253 RESID 87 (S): -0.583 0.045 -2.447 -2.975 -2.079 0.299 RESID 88 (T): 2.139 -0.487 7.084 -2.659 -1.737 -0.084 RESID 89 (N): -1.096 0.039 -2.333 -4.363 -3.704 0.009 RESID 90 (C): -0.771 0.125 -3.366 -6.589 10.104 0.450 RESID 91 (N): -0.698 0.053 -3.076 -3.431 -2.660 -0.218 RESID 92 (T): -2.348 0.142 -3.478 -4.535 -3.682 -0.310 RESID 93 (V): 1.323 -0.218 -3.474 -1.810 -2.418 -0.158 RESID 94 (R): 4.723 0.513 -4.224 -3.489 -3.704 0.076 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 83 Average Difference: 0.090 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 98 Average Difference: -0.007 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 3.139 ppm Count: 89 Average Difference: 2.477 +/- 1.939 ppm DATA CS_STAT_INFO CA RMS: 3.523 ppm Count: 93 Average Difference: 2.995 +/- 1.865 ppm DATA CS_STAT_INFO CB RMS: 3.830 ppm Count: 88 Average Difference: 1.962 +/- 3.308 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 83 Average Difference: -0.105 +/- 0.444 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 121.455 1.983 RESID 2 (L): HA 4.344 4.344 4.654 -0.309 RESID 2 (L): C 172.388 172.388 176.207 -3.819 RESID 2 (L): CA 52.560 52.560 55.059 -2.499 RESID 2 (L): CB 40.603 40.603 42.413 -1.810 RESID 2 (L): H 8.368 8.368 8.531 -0.163 RESID 3 (S): N 119.868 119.868 119.414 0.454 RESID 3 (S): HA 4.748 4.748 4.652 0.096 RESID 3 (S): C 173.163 173.163 175.799 -2.636 RESID 3 (S): CA 53.523 53.523 57.135 -3.612 RESID 3 (S): CB 62.412 62.412 65.178 -2.766 RESID 3 (S): H 8.550 8.550 8.217 0.333 RESID 4 (C): N 120.408 120.408 126.294 -5.886 RESID 4 (C): HA 4.586 4.586 4.226 0.360 RESID 4 (C): C 175.067 175.067 177.025 -1.958 RESID 4 (C): CA 52.166 52.166 61.227 -9.061 RESID 4 (C): CB 30.372 30.372 26.737 3.635 RESID 4 (C): H 9.222 9.222 9.097 0.125 RESID 5 (G): N 110.663 110.663 106.852 3.811 RESID 5 (G): C 174.023 174.023 175.617 -1.594 RESID 5 (G): CA 44.577 44.577 47.425 -2.848 RESID 5 (G): H 8.721 8.721 8.159 0.562 RESID 6 (T): N 118.884 118.884 117.584 1.300 RESID 6 (T): HA 4.031 4.031 4.299 -0.268 RESID 6 (T): C 172.782 172.782 175.775 -2.993 RESID 6 (T): CA 62.801 62.801 64.919 -2.118 RESID 6 (T): CB 65.896 65.896 69.436 -3.540 RESID 6 (T): H 7.676 7.676 7.828 -0.152 RESID 7 (V): N 120.789 120.789 121.920 -1.131 RESID 7 (V): HA 3.607 3.607 3.655 -0.048 RESID 7 (V): C 174.356 174.356 178.056 -3.700 RESID 7 (V): CA 63.774 63.774 65.675 -1.901 RESID 7 (V): CB 28.610 28.610 31.014 -2.404 RESID 7 (V): H 7.280 7.280 7.614 -0.334 RESID 8 (S): N 114.047 114.047 116.472 -2.425 RESID 8 (S): HA 3.858 3.858 4.117 -0.259 RESID 8 (S): C 173.948 173.948 176.188 -2.240 RESID 8 (S): CA 59.791 59.791 62.036 -2.245 RESID 8 (S): CB 59.242 59.242 62.718 -3.476 RESID 8 (S): H 8.501 8.501 8.022 0.479 RESID 9 (A): N 123.669 123.669 123.305 0.364 RESID 9 (A): HA 4.165 4.165 4.154 0.011 RESID 9 (A): C 177.740 177.740 179.051 -1.311 RESID 9 (A): CA 52.218 52.218 54.524 -2.306 RESID 9 (A): CB 15.348 15.348 18.420 -3.072 RESID 9 (A): H 7.685 7.685 7.603 0.082 RESID 10 (D): N 118.653 118.653 117.623 1.030 RESID 10 (D): HA 4.414 4.414 4.530 -0.116 RESID 10 (D): C 173.327 173.327 177.329 -4.002 RESID 10 (D): CA 53.357 53.357 56.195 -2.838 RESID 10 (D): CB 35.579 35.579 41.358 -5.779 RESID 10 (D): H 8.161 8.161 7.952 0.209 RESID 11 (L): N 115.104 115.104 119.712 -4.608 RESID 11 (L): HA 4.183 4.183 4.229 -0.046 RESID 11 (L): C 175.206 175.206 177.893 -2.687 RESID 11 (L): CA 51.360 51.360 55.901 -4.541 RESID 11 (L): CB 40.185 40.185 41.763 -1.578 RESID 11 (L): H 7.731 7.731 7.433 0.298 RESID 12 (A): N 124.133 124.133 123.194 0.939 RESID 12 (A): HA 4.309 4.309 4.128 0.181 RESID 12 (A): C 174.540 174.540 176.948 -2.408 RESID 12 (A): CA 54.075 54.075 56.660 -2.585 RESID 12 (A): CB 13.256 13.256 16.414 -3.158 RESID 12 (A): H 7.481 7.481 7.795 -0.314 RESID 13 (P): HA 4.674 4.674 4.478 0.196 RESID 13 (P): C 174.824 174.824 176.653 -1.829 RESID 13 (P): CA 61.982 61.982 64.532 -2.550 RESID 13 (P): CB 28.804 28.804 31.251 -2.447 RESID 14 (C): N 114.225 114.225 116.809 -2.584 RESID 14 (C): HA 4.722 4.722 4.725 -0.003 RESID 14 (C): C 172.376 172.376 176.764 -4.388 RESID 14 (C): CA 51.481 51.481 59.964 -8.483 RESID 14 (C): CB 39.508 39.508 27.342 12.166 RESID 14 (C): H 8.938 8.938 7.678 1.260 RESID 15 (V): N 122.488 122.488 122.454 0.034 RESID 15 (V): HA 3.350 3.350 3.520 -0.170 RESID 15 (V): C 173.644 173.644 177.403 -3.759 RESID 15 (V): CA 66.608 66.608 67.715 -1.107 RESID 15 (V): CB 28.692 28.692 31.746 -3.054 RESID 15 (V): H 7.767 7.767 8.093 -0.326 RESID 16 (T): N 112.169 112.169 113.828 -1.659 RESID 16 (T): HA 4.012 4.012 3.947 0.065 RESID 16 (T): C 175.021 175.021 176.007 -0.986 RESID 16 (T): CA 63.879 63.879 66.051 -2.172 RESID 16 (T): CB 65.364 65.364 68.875 -3.511 RESID 16 (T): H 8.258 8.258 8.168 0.090 RESID 17 (Y): N 124.563 124.563 121.102 3.461 RESID 17 (Y): HA 4.265 4.265 4.295 -0.030 RESID 17 (Y): C 174.326 174.326 177.582 -3.256 RESID 17 (Y): CA 58.001 58.001 60.462 -2.461 RESID 17 (Y): CB 35.252 35.252 38.263 -3.011 RESID 17 (Y): H 8.280 8.280 8.039 0.241 RESID 18 (L): N 119.213 119.213 118.165 1.048 RESID 18 (L): HA 3.630 3.630 3.612 0.018 RESID 18 (L): C 172.858 172.858 178.316 -5.458 RESID 18 (L): CA 54.171 54.171 56.548 -2.377 RESID 18 (L): CB 38.310 38.310 41.240 -2.930 RESID 18 (L): H 8.394 8.394 8.133 0.261 RESID 19 (Q): N 114.782 114.782 115.617 -0.835 RESID 19 (Q): HA 4.582 4.582 4.228 0.354 RESID 19 (Q): C 172.754 172.754 176.049 -3.295 RESID 19 (Q): CA 52.320 52.320 56.150 -3.830 RESID 19 (Q): CB 27.954 27.954 29.866 -1.912 RESID 19 (Q): H 7.319 7.319 7.582 -0.263 RESID 20 (A): N 126.473 126.473 123.177 3.296 RESID 20 (A): HA 4.494 4.494 4.608 -0.114 RESID 20 (A): C 171.072 171.072 175.045 -3.973 RESID 20 (A): CA 48.862 48.862 49.981 -1.119 RESID 20 (A): CB 15.610 15.610 18.695 -3.084 RESID 20 (A): H 7.292 7.292 7.292 0.000 RESID 21 (P): HA 4.440 4.440 4.429 0.011 RESID 21 (P): C 174.052 174.052 177.562 -3.510 RESID 21 (P): CA 59.522 59.522 61.946 -2.424 RESID 21 (P): CB 29.853 29.853 32.333 -2.480 RESID 22 (N): N 117.448 117.448 116.513 0.935 RESID 22 (N): HA 4.754 4.754 4.395 0.359 RESID 22 (N): C 173.299 173.299 175.985 -2.686 RESID 22 (N): CA 51.478 51.478 55.243 -3.765 RESID 22 (N): CB 35.291 35.291 37.804 -2.513 RESID 22 (N): H 8.466 8.466 8.664 -0.198 RESID 23 (N): N 113.171 113.171 117.051 -3.880 RESID 23 (N): HA 4.555 4.555 4.652 -0.097 RESID 23 (N): C 172.210 172.210 175.210 -3.000 RESID 23 (N): CA 50.626 50.626 53.051 -2.425 RESID 23 (N): CB 34.278 34.278 38.508 -4.230 RESID 23 (N): H 8.187 8.187 8.123 0.064 RESID 24 (A): N 122.578 122.578 122.240 0.338 RESID 24 (A): HA 4.394 4.394 4.491 -0.097 RESID 24 (A): C 173.708 173.708 176.514 -2.806 RESID 24 (A): CA 49.696 49.696 52.418 -2.722 RESID 24 (A): CB 18.288 18.288 20.338 -2.050 RESID 24 (A): H 7.381 7.381 7.783 -0.402 RESID 25 (S): N 115.237 115.237 115.121 0.116 RESID 25 (S): HA 4.922 4.922 4.646 0.276 RESID 25 (S): C 181.107 181.107 171.587 9.520 RESID 25 (S): CA 53.033 53.033 55.569 -2.537 RESID 25 (S): CB 61.549 61.549 64.869 -3.320 RESID 25 (S): H 8.649 8.649 8.327 0.322 RESID 26 (P): HA 4.014 4.014 4.153 -0.139 RESID 26 (P): CA 57.292 57.292 61.063 -3.772 RESID 26 (P): CB 27.450 27.450 30.712 -3.262 RESID 27 (P): HA 4.881 4.881 4.547 0.334 RESID 27 (P): CA 58.500 58.500 61.284 -2.784 RESID 27 (P): CB 28.489 28.489 30.790 -2.301 RESID 28 (P): HA 4.421 4.421 4.196 0.225 RESID 28 (P): CA 64.505 64.505 67.073 -2.568 RESID 28 (P): CB 26.217 26.217 29.279 -3.062 RESID 29 (P): HA 4.477 4.477 4.305 0.172 RESID 29 (P): C 177.330 177.330 178.914 -1.584 RESID 29 (P): CA 62.883 62.883 65.600 -2.717 RESID 29 (P): CB 28.301 28.301 31.003 -2.702 RESID 30 (C): N 114.694 114.694 117.952 -3.258 RESID 30 (C): HA 4.456 4.456 4.308 0.148 RESID 30 (C): C 172.260 172.260 177.113 -4.853 RESID 30 (C): CA 55.585 55.585 61.213 -5.628 RESID 30 (C): CB 34.602 34.602 25.674 8.928 RESID 30 (C): H 7.637 7.637 7.690 -0.053 RESID 31 (C): N 116.335 116.335 120.382 -4.047 RESID 31 (C): HA 4.607 4.607 4.110 0.497 RESID 31 (C): C 174.401 174.401 177.258 -2.857 RESID 31 (C): CA 51.858 51.858 63.094 -11.236 RESID 31 (C): CB 29.979 29.979 25.817 4.162 RESID 31 (C): H 7.083 7.083 8.328 -1.245 RESID 32 (A): N 121.738 121.738 121.209 0.529 RESID 32 (A): HA 4.070 4.070 3.978 0.092 RESID 32 (A): C 177.730 177.730 179.355 -1.625 RESID 32 (A): CA 52.557 52.557 55.151 -2.594 RESID 32 (A): CB 15.204 15.204 18.024 -2.820 RESID 32 (A): H 8.481 8.481 8.223 0.258 RESID 33 (G): N 108.715 108.715 107.034 1.681 RESID 33 (G): C 172.825 172.825 176.156 -3.331 RESID 33 (G): CA 44.748 44.748 47.237 -2.489 RESID 33 (G): H 7.683 7.683 7.736 -0.053 RESID 34 (V): N 121.079 121.079 121.289 -0.210 RESID 34 (V): HA 3.489 3.489 3.641 -0.152 RESID 34 (V): C 174.764 174.764 178.538 -3.774 RESID 34 (V): CA 63.930 63.930 66.323 -2.393 RESID 34 (V): CB 29.037 29.037 31.620 -2.583 RESID 34 (V): H 8.085 8.085 7.605 0.480 RESID 35 (K): N 117.845 117.845 119.024 -1.179 RESID 35 (K): HA 3.814 3.814 4.027 -0.213 RESID 35 (K): C 176.677 176.677 178.902 -2.225 RESID 35 (K): CA 57.849 57.849 59.266 -1.417 RESID 35 (K): CB 29.635 29.635 31.799 -2.164 RESID 35 (K): H 8.089 8.089 7.564 0.525 RESID 36 (K): N 120.507 120.507 120.307 0.200 RESID 36 (K): HA 3.946 3.946 4.054 -0.108 RESID 36 (K): C 176.481 176.481 178.325 -1.844 RESID 36 (K): CA 56.889 56.889 58.680 -1.791 RESID 36 (K): CB 29.999 29.999 32.134 -2.135 RESID 36 (K): H 7.940 7.940 7.890 0.050 RESID 37 (L): N 121.929 121.929 120.288 1.641 RESID 37 (L): HA 4.012 4.012 3.960 0.052 RESID 37 (L): C 175.490 175.490 178.950 -3.460 RESID 37 (L): CA 55.567 55.567 57.933 -2.366 RESID 37 (L): CB 38.621 38.621 41.386 -2.764 RESID 37 (L): H 7.882 7.882 7.442 0.440 RESID 38 (L): N 117.061 117.061 119.287 -2.226 RESID 38 (L): HA 4.050 4.050 3.904 0.146 RESID 38 (L): C 177.275 177.275 178.062 -0.787 RESID 38 (L): CA 54.535 54.535 58.210 -3.675 RESID 38 (L): CB 38.448 38.448 41.309 -2.861 RESID 38 (L): H 7.812 7.812 7.911 -0.099 RESID 39 (A): N 119.986 119.986 118.562 1.424 RESID 39 (A): HA 4.105 4.105 4.232 -0.127 RESID 39 (A): C 175.721 175.721 178.544 -2.823 RESID 39 (A): CA 50.910 50.910 52.973 -2.063 RESID 39 (A): CB 15.545 15.545 19.051 -3.506 RESID 39 (A): H 7.914 7.914 7.526 0.388 RESID 40 (A): N 118.015 118.015 122.491 -4.476 RESID 40 (A): HA 4.266 4.266 4.220 0.046 RESID 40 (A): C 174.416 174.416 177.741 -3.325 RESID 40 (A): CA 49.886 49.886 53.727 -3.841 RESID 40 (A): CB 16.330 16.330 19.558 -3.228 RESID 40 (A): H 7.302 7.302 7.787 -0.485 RESID 41 (A): N 122.389 122.389 118.783 3.606 RESID 41 (A): HA 4.605 4.605 4.229 0.376 RESID 41 (A): C 172.709 172.709 177.153 -4.444 RESID 41 (A): CA 47.917 47.917 52.470 -4.553 RESID 41 (A): CB 15.072 15.072 20.006 -4.934 RESID 41 (A): H 7.304 7.304 7.855 -0.551 RESID 42 (T): N 113.142 113.142 116.422 -3.280 RESID 42 (T): HA 4.422 4.422 4.409 0.013 RESID 42 (T): C 172.086 172.086 175.483 -3.397 RESID 42 (T): CA 59.772 59.772 62.938 -3.167 RESID 42 (T): CB 66.992 66.992 69.539 -2.547 RESID 42 (T): H 8.663 8.663 8.647 0.016 RESID 43 (T): N 111.501 111.501 112.977 -1.476 RESID 43 (T): HA 4.704 4.704 4.463 0.241 RESID 43 (T): C 172.283 172.283 175.190 -2.907 RESID 43 (T): CA 56.869 56.869 60.595 -3.726 RESID 43 (T): CB 69.211 69.211 70.910 -1.699 RESID 43 (T): H 7.705 7.705 7.612 0.093 RESID 44 (T): N 119.157 119.157 115.489 3.668 RESID 44 (T): HA 3.861 3.861 4.310 -0.449 RESID 44 (T): CA 66.420 66.420 67.673 -1.253 RESID 44 (T): CB 63.702 63.702 67.028 -3.326 RESID 44 (T): H 9.305 9.305 8.421 0.884 RESID 45 (P): HA 4.345 4.345 4.430 -0.085 RESID 45 (P): C 177.238 177.238 178.320 -1.082 RESID 45 (P): CA 63.192 63.192 65.005 -1.813 RESID 45 (P): CB 28.232 28.232 31.199 -2.967 RESID 46 (D): N 117.412 117.412 120.153 -2.741 RESID 46 (D): HA 4.571 4.571 4.419 0.152 RESID 46 (D): C 175.358 175.358 177.489 -2.131 RESID 46 (D): CA 54.436 54.436 56.753 -2.317 RESID 46 (D): CB 37.884 37.884 40.389 -2.505 RESID 46 (D): H 7.238 7.238 8.077 -0.839 RESID 47 (R): N 122.342 122.342 118.467 3.875 RESID 47 (R): HA 3.754 3.754 3.994 -0.240 RESID 47 (R): C 176.688 176.688 178.207 -1.519 RESID 47 (R): CA 57.351 57.351 59.032 -1.681 RESID 47 (R): CB 26.606 26.606 29.639 -3.033 RESID 47 (R): H 8.383 8.383 7.543 0.840 RESID 48 (Q): N 120.813 120.813 119.338 1.475 RESID 48 (Q): HA 3.650 3.650 4.155 -0.505 RESID 48 (Q): C 175.354 175.354 177.933 -2.579 RESID 48 (Q): CA 56.742 56.742 58.431 -1.689 RESID 48 (Q): CB 25.406 25.406 28.545 -3.139 RESID 48 (Q): H 8.176 8.176 7.730 0.446 RESID 49 (A): N 122.476 122.476 121.378 1.098 RESID 49 (A): HA 4.224 4.224 3.984 0.240 RESID 49 (A): C 177.581 177.581 179.091 -1.510 RESID 49 (A): CA 52.410 52.410 54.803 -2.393 RESID 49 (A): CB 15.305 15.305 18.023 -2.718 RESID 49 (A): H 8.079 8.079 7.631 0.448 RESID 50 (A): N 121.104 121.104 119.835 1.269 RESID 50 (A): HA 3.686 3.686 4.024 -0.338 RESID 50 (A): C 175.478 175.478 178.644 -3.166 RESID 50 (A): CA 53.344 53.344 55.060 -1.716 RESID 50 (A): CB 14.032 14.032 18.118 -4.086 RESID 50 (A): H 8.494 8.494 7.578 0.916 RESID 51 (C): N 117.063 117.063 116.146 0.917 RESID 51 (C): HA 4.091 4.091 4.379 -0.288 RESID 51 (C): C 173.692 173.692 176.269 -2.577 RESID 51 (C): CA 57.660 57.660 60.983 -3.323 RESID 51 (C): CB 34.278 34.278 25.699 8.579 RESID 51 (C): H 7.466 7.466 8.656 -1.190 RESID 52 (N): N 120.867 120.867 117.850 3.017 RESID 52 (N): HA 4.403 4.403 4.742 -0.339 RESID 52 (N): C 176.290 176.290 177.116 -0.826 RESID 52 (N): CA 54.177 54.177 55.725 -1.548 RESID 52 (N): CB 36.302 36.302 38.632 -2.329 RESID 52 (N): H 8.164 8.164 7.686 0.478 RESID 53 (C): N 119.542 119.542 119.515 0.027 RESID 53 (C): HA 4.543 4.543 4.211 0.332 RESID 53 (C): C 175.294 175.294 176.930 -1.636 RESID 53 (C): CA 53.637 53.637 62.827 -9.190 RESID 53 (C): CB 34.302 34.302 26.201 8.101 RESID 53 (C): H 8.974 8.974 7.764 1.210 RESID 54 (L): N 124.510 124.510 118.979 5.531 RESID 54 (L): HA 3.964 3.964 3.984 -0.020 RESID 54 (L): C 175.082 175.082 178.559 -3.477 RESID 54 (L): CA 55.725 55.725 58.059 -2.334 RESID 54 (L): CB 39.035 39.035 41.416 -2.381 RESID 54 (L): H 8.794 8.794 7.842 0.952 RESID 55 (K): N 120.615 120.615 117.096 3.519 RESID 55 (K): HA 3.929 3.929 3.989 -0.060 RESID 55 (K): C 176.860 176.860 177.804 -0.944 RESID 55 (K): CA 57.089 57.089 58.934 -1.845 RESID 55 (K): CB 30.420 30.420 32.433 -2.013 RESID 55 (K): H 8.119 8.119 7.412 0.707 RESID 56 (S): N 113.653 113.653 115.161 -1.508 RESID 56 (S): HA 4.202 4.202 4.337 -0.135 RESID 56 (S): C 175.009 175.009 176.628 -1.619 RESID 56 (S): CA 58.397 58.397 61.018 -2.621 RESID 56 (S): CB 60.063 60.063 63.566 -3.503 RESID 56 (S): H 7.746 7.746 7.555 0.191 RESID 57 (A): N 125.184 125.184 123.833 1.351 RESID 57 (A): HA 4.073 4.073 4.197 -0.124 RESID 57 (A): C 177.735 177.735 179.170 -1.435 RESID 57 (A): CA 52.222 52.222 54.132 -1.910 RESID 57 (A): CB 14.710 14.710 18.269 -3.559 RESID 57 (A): H 8.370 8.370 8.111 0.259 RESID 58 (A): N 119.288 119.288 121.929 -2.641 RESID 58 (A): HA 3.873 3.873 4.086 -0.213 RESID 58 (A): C 176.201 176.201 179.733 -3.532 RESID 58 (A): CA 52.154 52.154 54.524 -2.370 RESID 58 (A): CB 13.944 13.944 18.308 -4.364 RESID 58 (A): H 8.355 8.355 7.609 0.746 RESID 59 (G): N 101.896 101.896 103.406 -1.510 RESID 59 (G): C 171.619 171.619 175.326 -3.707 RESID 59 (G): CA 43.245 43.245 44.967 -1.722 RESID 59 (G): H 7.613 7.613 7.728 -0.115 RESID 60 (S): N 114.297 114.297 115.355 -1.058 RESID 60 (S): HA 4.548 4.548 4.551 -0.003 RESID 60 (S): C 171.232 171.232 174.000 -2.768 RESID 60 (S): CA 55.817 55.817 58.126 -2.309 RESID 60 (S): CB 61.793 61.793 64.026 -2.233 RESID 60 (S): H 7.570 7.570 7.999 -0.429 RESID 61 (I): N 125.096 125.096 124.931 0.165 RESID 61 (I): HA 4.272 4.272 4.412 -0.140 RESID 61 (I): C 170.966 170.966 174.239 -3.273 RESID 61 (I): CA 56.364 56.364 58.236 -1.872 RESID 61 (I): CB 36.307 36.307 38.593 -2.286 RESID 61 (I): H 7.222 7.222 7.430 -0.208 RESID 62 (P): HA 4.317 4.317 4.481 -0.164 RESID 62 (P): C 173.935 173.935 176.446 -2.511 RESID 62 (P): CA 60.634 60.634 63.352 -2.718 RESID 62 (P): CB 29.399 29.399 31.503 -2.104 RESID 63 (K): N 115.837 115.837 118.083 -2.246 RESID 63 (K): HA 3.916 3.916 3.837 0.079 RESID 63 (K): C 172.800 172.800 176.361 -3.561 RESID 63 (K): CA 53.303 53.303 56.264 -2.962 RESID 63 (K): CB 26.973 26.973 29.547 -2.574 RESID 63 (K): H 8.584 8.584 8.555 0.029 RESID 64 (L): N 118.672 118.672 120.264 -1.592 RESID 64 (L): HA 3.625 3.625 4.069 -0.444 RESID 64 (L): C 173.690 173.690 176.518 -2.828 RESID 64 (L): CA 53.929 53.929 55.661 -1.732 RESID 64 (L): CB 39.878 39.878 42.123 -2.244 RESID 64 (L): H 7.116 7.116 7.651 -0.535 RESID 65 (N): N 125.562 125.562 125.728 -0.166 RESID 65 (N): HA 4.879 4.879 4.942 -0.063 RESID 65 (N): C 174.338 174.338 175.798 -1.460 RESID 65 (N): CA 48.862 48.862 51.130 -2.268 RESID 65 (N): CB 34.238 34.238 38.178 -3.940 RESID 65 (N): H 9.348 9.348 8.359 0.989 RESID 66 (T): N 118.448 118.448 116.621 1.827 RESID 66 (T): HA 3.840 3.840 3.929 -0.089 RESID 66 (T): C 174.820 174.820 175.711 -0.891 RESID 66 (T): CA 62.576 62.576 65.358 -2.782 RESID 66 (T): CB 65.348 65.348 68.549 -3.201 RESID 66 (T): H 8.735 8.735 8.083 0.652 RESID 67 (N): N 121.545 121.545 118.944 2.601 RESID 67 (N): HA 4.460 4.460 4.412 0.048 RESID 67 (N): C 174.825 174.825 177.401 -2.576 RESID 67 (N): CA 53.781 53.781 56.067 -2.286 RESID 67 (N): CB 35.495 35.495 38.123 -2.627 RESID 67 (N): H 8.229 8.229 8.165 0.064 RESID 68 (N): N 122.399 122.399 118.590 3.809 RESID 68 (N): HA 4.463 4.463 4.488 -0.025 RESID 68 (N): C 175.357 175.357 176.095 -0.738 RESID 68 (N): CA 52.009 52.009 55.338 -3.329 RESID 68 (N): CB 32.853 32.853 37.946 -5.093 RESID 68 (N): H 7.153 7.153 8.355 -1.202 RESID 69 (A): N 123.588 123.588 119.678 3.910 RESID 69 (A): HA 3.930 3.930 4.130 -0.200 RESID 69 (A): C 175.919 175.919 178.588 -2.669 RESID 69 (A): CA 53.087 53.087 54.309 -1.222 RESID 69 (A): CB 14.867 14.867 18.360 -3.493 RESID 69 (A): H 7.942 7.942 7.323 0.619 RESID 70 (A): N 117.736 117.736 120.113 -2.377 RESID 70 (A): HA 4.250 4.250 4.147 0.103 RESID 70 (A): C 176.704 176.704 178.515 -1.811 RESID 70 (A): CA 51.706 51.706 54.367 -2.661 RESID 70 (A): CB 15.507 15.507 19.159 -3.652 RESID 70 (A): H 7.574 7.574 7.416 0.158 RESID 71 (A): N 117.858 117.858 120.956 -3.098 RESID 71 (A): HA 4.321 4.321 4.413 -0.092 RESID 71 (A): C 175.190 175.190 179.202 -4.012 RESID 71 (A): CA 50.142 50.142 53.766 -3.624 RESID 71 (A): CB 16.908 16.908 18.402 -1.494 RESID 71 (A): H 7.676 7.676 7.461 0.215 RESID 72 (L): N 117.566 117.566 121.892 -4.326 RESID 72 (L): HA 4.097 4.097 4.227 -0.130 RESID 72 (L): C 170.406 170.406 175.523 -5.117 RESID 72 (L): CA 57.688 57.688 59.623 -1.935 RESID 72 (L): CB 36.632 36.632 39.517 -2.885 RESID 72 (L): H 7.494 7.494 7.821 -0.327 RESID 73 (P): HA 3.793 3.793 4.354 -0.561 RESID 73 (P): C 176.416 176.416 179.146 -2.730 RESID 73 (P): CA 64.431 64.431 65.512 -1.081 RESID 73 (P): CB 27.928 27.928 30.959 -3.031 RESID 74 (G): N 106.170 106.170 107.552 -1.382 RESID 74 (G): C 176.081 176.081 176.517 -0.436 RESID 74 (G): CA 44.577 44.577 47.102 -2.525 RESID 74 (G): H 8.374 8.374 7.907 0.467 RESID 75 (K): N 121.379 121.379 119.706 1.673 RESID 75 (K): HA 4.162 4.162 4.145 0.017 RESID 75 (K): C 175.735 175.735 178.316 -2.581 RESID 75 (K): CA 56.053 56.053 58.163 -2.110 RESID 75 (K): CB 30.087 30.087 32.097 -2.010 RESID 75 (K): H 8.417 8.417 8.279 0.138 RESID 76 (C): N 115.021 115.021 116.228 -1.207 RESID 76 (C): HA 4.895 4.895 4.511 0.384 RESID 76 (C): C 172.300 172.300 175.423 -3.123 RESID 76 (C): CA 49.730 49.730 59.662 -9.932 RESID 76 (C): CB 32.817 32.817 28.054 4.763 RESID 76 (C): H 7.756 7.756 7.566 0.190 RESID 77 (G): N 109.352 109.352 108.050 1.302 RESID 77 (G): C 171.753 171.753 174.255 -2.502 RESID 77 (G): CA 43.794 43.794 45.231 -1.437 RESID 77 (G): H 7.894 7.894 8.177 -0.283 RESID 78 (V): N 115.528 115.528 115.437 0.091 RESID 78 (V): HA 4.491 4.491 4.518 -0.027 RESID 78 (V): C 171.256 171.256 174.863 -3.607 RESID 78 (V): CA 56.800 56.800 60.394 -3.594 RESID 78 (V): CB 31.741 31.741 33.367 -1.626 RESID 78 (V): H 8.137 8.137 7.441 0.696 RESID 79 (S): N 116.418 116.418 117.888 -1.470 RESID 79 (S): HA 4.583 4.583 4.716 -0.133 RESID 79 (S): C 170.681 170.681 173.945 -3.264 RESID 79 (S): CA 54.258 54.258 56.970 -2.712 RESID 79 (S): CB 61.468 61.468 63.620 -2.152 RESID 79 (S): H 8.124 8.124 8.189 -0.065 RESID 80 (I): N 120.257 120.257 123.358 -3.101 RESID 80 (I): HA 4.639 4.639 4.711 -0.072 RESID 80 (I): C 172.830 172.830 175.556 -2.726 RESID 80 (I): CA 55.333 55.333 57.211 -1.878 RESID 80 (I): CB 38.093 38.093 38.225 -0.132 RESID 80 (I): H 8.089 8.089 8.318 -0.229 RESID 81 (P): HA 4.547 4.547 4.298 0.249 RESID 81 (P): C 171.325 171.325 175.482 -4.157 RESID 81 (P): CA 60.903 60.903 64.423 -3.520 RESID 81 (P): CB 27.693 27.693 31.746 -4.053 RESID 82 (Y): N 115.259 115.259 112.964 2.295 RESID 82 (Y): HA 4.732 4.732 4.670 0.062 RESID 82 (Y): C 170.187 170.187 173.715 -3.528 RESID 82 (Y): CA 51.930 51.930 54.441 -2.511 RESID 82 (Y): CB 37.275 37.275 39.254 -1.979 RESID 82 (Y): H 6.642 6.642 6.877 -0.235 RESID 83 (K): N 116.992 116.992 120.455 -3.463 RESID 83 (K): HA 4.464 4.464 4.477 -0.013 RESID 83 (K): C 174.342 174.342 175.785 -1.443 RESID 83 (K): CA 51.653 51.653 55.303 -3.650 RESID 83 (K): CB 31.513 31.513 33.183 -1.670 RESID 83 (K): H 8.301 8.301 8.443 -0.142 RESID 84 (I): N 126.906 126.906 119.762 7.144 RESID 84 (I): HA 3.913 3.913 4.440 -0.527 RESID 84 (I): C 170.945 170.945 174.596 -3.651 RESID 84 (I): CA 59.761 59.761 61.059 -1.298 RESID 84 (I): CB 33.534 33.534 38.373 -4.839 RESID 84 (I): H 9.304 9.304 8.536 0.768 RESID 85 (S): N 120.246 120.246 118.969 1.277 RESID 85 (S): HA 4.563 4.563 4.819 -0.256 RESID 85 (S): C 171.695 171.695 175.016 -3.321 RESID 85 (S): CA 53.394 53.394 56.735 -3.341 RESID 85 (S): CB 61.638 61.638 66.544 -4.906 RESID 85 (S): H 7.256 7.256 7.924 -0.668 RESID 86 (T): N 115.458 115.458 114.400 1.058 RESID 86 (T): HA 4.147 4.147 4.178 -0.031 RESID 86 (T): C 172.663 172.663 174.967 -2.304 RESID 86 (T): CA 61.527 61.527 64.739 -3.212 RESID 86 (T): CB 65.858 65.858 68.742 -2.884 RESID 86 (T): H 8.819 8.819 8.567 0.252 RESID 87 (S): N 114.029 114.029 114.126 -0.097 RESID 87 (S): HA 4.524 4.524 4.531 -0.007 RESID 87 (S): C 172.010 172.010 174.398 -2.388 RESID 87 (S): CA 55.408 55.408 57.808 -2.400 RESID 87 (S): CB 61.144 61.144 63.334 -2.189 RESID 87 (S): H 8.239 8.239 7.730 0.509 RESID 88 (T): N 120.831 120.831 119.673 1.158 RESID 88 (T): HA 3.808 3.808 4.320 -0.512 RESID 88 (T): C 181.273 181.273 174.656 6.617 RESID 88 (T): CA 61.409 61.409 62.699 -1.290 RESID 88 (T): CB 67.556 67.556 69.803 -2.247 RESID 88 (T): H 7.142 7.142 7.297 -0.155 RESID 89 (N): N 124.818 124.818 122.379 2.439 RESID 89 (N): HA 4.819 4.819 4.702 0.117 RESID 89 (N): C 173.325 173.325 175.613 -2.288 RESID 89 (N): CA 48.483 48.483 53.055 -4.572 RESID 89 (N): CB 34.958 34.958 38.565 -3.607 RESID 89 (N): H 8.754 8.754 8.735 0.019 RESID 90 (C): N 123.361 123.361 118.655 4.706 RESID 90 (C): HA 4.174 4.174 4.080 0.094 RESID 90 (C): C 172.573 172.573 176.339 -3.766 RESID 90 (C): CA 54.158 54.158 60.504 -6.346 RESID 90 (C): CB 36.687 36.687 26.199 10.488 RESID 90 (C): H 8.790 8.790 8.666 0.124 RESID 91 (N): N 115.199 115.199 116.206 -1.007 RESID 91 (N): HA 4.578 4.578 4.450 0.128 RESID 91 (N): C 173.584 173.584 176.403 -2.819 RESID 91 (N): CA 52.264 52.264 55.191 -2.927 RESID 91 (N): CB 35.690 35.690 37.770 -2.080 RESID 91 (N): H 8.320 8.320 8.452 -0.132 RESID 92 (T): N 107.497 107.497 110.597 -3.100 RESID 92 (T): HA 4.388 4.388 4.300 0.088 RESID 92 (T): C 171.702 171.702 175.356 -3.654 RESID 92 (T): CA 58.280 58.280 61.924 -3.644 RESID 92 (T): CB 66.107 66.107 70.171 -4.064 RESID 92 (T): H 7.338 7.338 7.367 -0.029 RESID 93 (V): N 123.151 123.151 122.761 0.390 RESID 93 (V): HA 3.667 3.667 3.877 -0.210 RESID 93 (V): C 172.207 172.207 175.470 -3.263 RESID 93 (V): CA 59.846 59.846 64.039 -4.193 RESID 93 (V): CB 29.999 29.999 32.355 -2.357 RESID 93 (V): H 6.806 6.806 7.322 -0.516 RESID 94 (R): N 127.129 127.129 125.697 1.432 RESID 94 (R): HA 4.339 4.339 4.526 -0.187 RESID 94 (R): C 171.859 171.859 175.811 -3.952 RESID 94 (R): CA 52.395 52.395 54.939 -2.544 RESID 94 (R): CB 26.973 26.973 32.347 -5.374 RESID 94 (R): H 8.201 8.201 8.418 -0.217 N HA C CA CB H RESID 3 (S): 0.454 0.096 -2.636 -3.612 -2.766 0.333 RESID 4 (C): -5.886 0.360 -1.958 -9.061 3.635 0.125 RESID 5 (G): 3.811 ----- -1.594 -2.848 ----- 0.562 RESID 6 (T): 1.300 -0.268 -2.993 -2.118 -3.540 -0.152 RESID 7 (V): -1.131 -0.048 -3.700 -1.901 -2.404 -0.334 RESID 8 (S): -2.425 -0.259 -2.240 -2.245 -3.476 0.479 RESID 9 (A): 0.364 0.011 -1.311 -2.306 -3.072 0.082 RESID 10 (D): 1.030 -0.116 -4.002 -2.838 -5.779 0.209 RESID 11 (L): -4.608 -0.046 -2.687 -4.541 -1.578 0.298 RESID 12 (A): 0.939 0.181 -2.408 -2.585 -3.158 -0.314 RESID 13 (P): ----- 0.196 -1.829 -2.550 -2.447 ----- RESID 14 (C): -2.584 -0.003 -4.388 -8.483 12.166 1.260 RESID 15 (V): 0.034 -0.170 -3.759 -1.107 -3.054 -0.326 RESID 16 (T): -1.659 0.065 -0.986 -2.172 -3.511 0.090 RESID 17 (Y): 3.461 -0.030 -3.256 -2.461 -3.011 0.241 RESID 18 (L): 1.048 0.018 -5.458 -2.377 -2.930 0.261 RESID 19 (Q): -0.835 0.354 -3.295 -3.830 -1.912 -0.263 RESID 20 (A): 3.296 -0.114 -3.973 -1.119 -3.084 0.000 RESID 21 (P): ----- 0.011 -3.510 -2.424 -2.480 ----- RESID 22 (N): 0.935 0.359 -2.686 -3.765 -2.513 -0.198 RESID 23 (N): -3.880 -0.097 -3.000 -2.425 -4.230 0.064 RESID 24 (A): 0.338 -0.097 -2.806 -2.722 -2.050 -0.402 RESID 25 (S): 0.116 0.276 9.520 -2.537 -3.320 0.322 RESID 26 (P): ----- -0.139 ----- -3.772 -3.262 ----- RESID 27 (P): ----- 0.334 ----- -2.784 -2.301 ----- RESID 28 (P): ----- 0.225 ----- -2.568 -3.062 ----- RESID 29 (P): ----- 0.172 -1.584 -2.717 -2.702 ----- RESID 30 (C): -3.258 0.148 -4.853 -5.628 8.928 -0.053 RESID 31 (C): -4.047 0.497 -2.857 -11.236 4.162 -1.245 RESID 32 (A): 0.529 0.092 -1.625 -2.594 -2.820 0.258 RESID 33 (G): 1.681 ----- -3.331 -2.489 ----- -0.053 RESID 34 (V): -0.210 -0.152 -3.774 -2.393 -2.583 0.480 RESID 35 (K): -1.179 -0.213 -2.225 -1.417 -2.164 0.525 RESID 36 (K): 0.200 -0.108 -1.844 -1.791 -2.135 0.050 RESID 37 (L): 1.641 0.052 -3.460 -2.366 -2.764 0.440 RESID 38 (L): -2.226 0.146 -0.787 -3.675 -2.861 -0.099 RESID 39 (A): 1.424 -0.127 -2.823 -2.063 -3.506 0.388 RESID 40 (A): -4.476 0.046 -3.325 -3.841 -3.228 -0.485 RESID 41 (A): 3.606 0.376 -4.444 -4.553 -4.934 -0.551 RESID 42 (T): -3.280 0.013 -3.397 -3.167 -2.547 0.016 RESID 43 (T): -1.476 0.241 -2.907 -3.726 -1.699 0.093 RESID 44 (T): 3.668 -0.449 ----- -1.253 -3.326 0.884 RESID 45 (P): ----- -0.085 -1.082 -1.813 -2.967 ----- RESID 46 (D): -2.741 0.152 -2.131 -2.317 -2.505 -0.839 RESID 47 (R): 3.875 -0.240 -1.519 -1.681 -3.033 0.840 RESID 48 (Q): 1.475 -0.505 -2.579 -1.689 -3.139 0.446 RESID 49 (A): 1.098 0.240 -1.510 -2.393 -2.718 0.448 RESID 50 (A): 1.269 -0.338 -3.166 -1.716 -4.086 0.916 RESID 51 (C): 0.917 -0.288 -2.577 -3.323 8.579 -1.190 RESID 52 (N): 3.017 -0.339 -0.826 -1.548 -2.329 0.478 RESID 53 (C): 0.027 0.332 -1.636 -9.190 8.101 1.210 RESID 54 (L): 5.531 -0.020 -3.477 -2.334 -2.381 0.952 RESID 55 (K): 3.519 -0.060 -0.944 -1.845 -2.013 0.707 RESID 56 (S): -1.508 -0.135 -1.619 -2.621 -3.503 0.191 RESID 57 (A): 1.351 -0.124 -1.435 -1.910 -3.559 0.259 RESID 58 (A): -2.641 -0.213 -3.532 -2.370 -4.364 0.746 RESID 59 (G): -1.510 ----- -3.707 -1.722 ----- -0.115 RESID 60 (S): -1.058 -0.003 -2.768 -2.309 -2.233 -0.429 RESID 61 (I): 0.165 -0.140 -3.273 -1.872 -2.286 -0.208 RESID 62 (P): ----- -0.164 -2.511 -2.718 -2.104 ----- RESID 63 (K): -2.246 0.079 -3.561 -2.962 -2.574 0.029 RESID 64 (L): -1.592 -0.444 -2.828 -1.732 -2.244 -0.535 RESID 65 (N): -0.166 -0.063 -1.460 -2.268 -3.940 0.989 RESID 66 (T): 1.827 -0.089 -0.891 -2.782 -3.201 0.652 RESID 67 (N): 2.601 0.048 -2.576 -2.286 -2.627 0.064 RESID 68 (N): 3.809 -0.025 -0.738 -3.329 -5.093 -1.202 RESID 69 (A): 3.910 -0.200 -2.669 -1.222 -3.493 0.619 RESID 70 (A): -2.377 0.103 -1.811 -2.661 -3.652 0.158 RESID 71 (A): -3.098 -0.092 -4.012 -3.624 -1.494 0.215 RESID 72 (L): -4.326 -0.130 -5.117 -1.935 -2.885 -0.327 RESID 73 (P): ----- -0.561 -2.730 -1.081 -3.031 ----- RESID 74 (G): -1.382 ----- -0.436 -2.525 ----- 0.467 RESID 75 (K): 1.673 0.017 -2.581 -2.110 -2.010 0.138 RESID 76 (C): -1.207 0.384 -3.123 -9.932 4.763 0.190 RESID 77 (G): 1.302 ----- -2.502 -1.437 ----- -0.283 RESID 78 (V): 0.091 -0.027 -3.607 -3.594 -1.626 0.696 RESID 79 (S): -1.470 -0.133 -3.264 -2.712 -2.152 -0.065 RESID 80 (I): -3.101 -0.072 -2.726 -1.878 -0.132 -0.229 RESID 81 (P): ----- 0.249 -4.157 -3.520 -4.053 ----- RESID 82 (Y): 2.295 0.062 -3.528 -2.511 -1.979 -0.235 RESID 83 (K): -3.463 -0.013 -1.443 -3.650 -1.670 -0.142 RESID 84 (I): 7.144 -0.527 -3.651 -1.298 -4.839 0.768 RESID 85 (S): 1.277 -0.256 -3.321 -3.341 -4.906 -0.668 RESID 86 (T): 1.058 -0.031 -2.304 -3.212 -2.884 0.252 RESID 87 (S): -0.097 -0.007 -2.388 -2.400 -2.189 0.509 RESID 88 (T): 1.158 -0.512 6.617 -1.290 -2.247 -0.155 RESID 89 (N): 2.439 0.117 -2.288 -4.572 -3.607 0.019 RESID 90 (C): 4.706 0.094 -3.766 -6.346 10.488 0.124 RESID 91 (N): -1.007 0.128 -2.819 -2.927 -2.080 -0.132 RESID 92 (T): -3.100 0.088 -3.654 -3.644 -4.064 -0.029 RESID 93 (V): 0.390 -0.210 -3.263 -4.193 -2.357 -0.516 RESID 94 (R): 1.432 -0.187 -3.952 -2.544 -5.374 -0.217 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 83 Average Difference: -0.120 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 98 Average Difference: 0.004 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 3.159 ppm Count: 89 Average Difference: 2.504 +/- 1.938 ppm DATA CS_STAT_INFO CA RMS: 3.524 ppm Count: 93 Average Difference: 3.005 +/- 1.851 ppm DATA CS_STAT_INFO CB RMS: 3.824 ppm Count: 88 Average Difference: 1.964 +/- 3.300 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 83 Average Difference: -0.101 +/- 0.503 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.438 123.438 121.800 1.638 RESID 2 (L): HA 4.344 4.344 4.641 -0.297 RESID 2 (L): C 172.388 172.388 176.235 -3.847 RESID 2 (L): CA 52.560 52.560 55.224 -2.664 RESID 2 (L): CB 40.603 40.603 42.623 -2.019 RESID 2 (L): H 8.368 8.368 8.527 -0.159 RESID 3 (S): N 119.868 119.868 119.264 0.604 RESID 3 (S): HA 4.748 4.748 4.656 0.092 RESID 3 (S): C 173.163 173.163 175.828 -2.665 RESID 3 (S): CA 53.523 53.523 56.615 -3.092 RESID 3 (S): CB 62.412 62.412 65.008 -2.596 RESID 3 (S): H 8.550 8.550 8.326 0.224 RESID 4 (C): N 120.408 120.408 126.595 -6.187 RESID 4 (C): HA 4.586 4.586 4.269 0.317 RESID 4 (C): C 175.067 175.067 176.975 -1.908 RESID 4 (C): CA 52.166 52.166 60.555 -8.389 RESID 4 (C): CB 30.372 30.372 26.537 3.835 RESID 4 (C): H 9.222 9.222 9.165 0.057 RESID 5 (G): N 110.663 110.663 107.137 3.526 RESID 5 (G): C 174.023 174.023 175.266 -1.243 RESID 5 (G): CA 44.577 44.577 47.425 -2.848 RESID 5 (G): H 8.721 8.721 7.979 0.742 RESID 6 (T): N 118.884 118.884 116.048 2.836 RESID 6 (T): HA 4.031 4.031 4.332 -0.301 RESID 6 (T): C 172.782 172.782 176.391 -3.609 RESID 6 (T): CA 62.801 62.801 65.221 -2.420 RESID 6 (T): CB 65.896 65.896 69.400 -3.503 RESID 6 (T): H 7.676 7.676 7.813 -0.137 RESID 7 (V): N 120.789 120.789 123.067 -2.278 RESID 7 (V): HA 3.607 3.607 3.989 -0.382 RESID 7 (V): C 174.356 174.356 178.085 -3.729 RESID 7 (V): CA 63.774 63.774 65.283 -1.509 RESID 7 (V): CB 28.610 28.610 31.158 -2.548 RESID 7 (V): H 7.280 7.280 7.401 -0.121 RESID 8 (S): N 114.047 114.047 116.241 -2.194 RESID 8 (S): HA 3.858 3.858 4.169 -0.311 RESID 8 (S): C 173.948 173.948 176.072 -2.124 RESID 8 (S): CA 59.791 59.791 61.473 -1.682 RESID 8 (S): CB 59.242 59.242 63.042 -3.800 RESID 8 (S): H 8.501 8.501 8.193 0.308 RESID 9 (A): N 123.669 123.669 123.717 -0.048 RESID 9 (A): HA 4.165 4.165 4.143 0.022 RESID 9 (A): C 177.740 177.740 178.803 -1.063 RESID 9 (A): CA 52.218 52.218 54.547 -2.329 RESID 9 (A): CB 15.348 15.348 18.207 -2.859 RESID 9 (A): H 7.685 7.685 7.671 0.014 RESID 10 (D): N 118.653 118.653 117.946 0.707 RESID 10 (D): HA 4.414 4.414 4.446 -0.032 RESID 10 (D): C 173.327 173.327 178.245 -4.918 RESID 10 (D): CA 53.357 53.357 56.623 -3.266 RESID 10 (D): CB 35.579 35.579 41.416 -5.837 RESID 10 (D): H 8.161 8.161 7.885 0.276 RESID 11 (L): N 115.104 115.104 117.519 -2.415 RESID 11 (L): HA 4.183 4.183 4.452 -0.269 RESID 11 (L): C 175.206 175.206 177.786 -2.580 RESID 11 (L): CA 51.360 51.360 56.382 -5.022 RESID 11 (L): CB 40.185 40.185 41.305 -1.120 RESID 11 (L): H 7.731 7.731 7.249 0.482 RESID 12 (A): N 124.133 124.133 123.935 0.198 RESID 12 (A): HA 4.309 4.309 4.166 0.143 RESID 12 (A): C 174.540 174.540 177.174 -2.634 RESID 12 (A): CA 54.075 54.075 56.381 -2.306 RESID 12 (A): CB 13.256 13.256 16.380 -3.124 RESID 12 (A): H 7.481 7.481 8.138 -0.657 RESID 13 (P): HA 4.674 4.674 4.465 0.209 RESID 13 (P): C 174.824 174.824 176.595 -1.771 RESID 13 (P): CA 61.982 61.982 64.382 -2.400 RESID 13 (P): CB 28.804 28.804 31.271 -2.467 RESID 14 (C): N 114.225 114.225 116.768 -2.543 RESID 14 (C): HA 4.722 4.722 4.691 0.031 RESID 14 (C): C 172.376 172.376 176.706 -4.330 RESID 14 (C): CA 51.481 51.481 59.868 -8.387 RESID 14 (C): CB 39.508 39.508 27.492 12.016 RESID 14 (C): H 8.938 8.938 7.620 1.318 RESID 15 (V): N 122.488 122.488 121.481 1.007 RESID 15 (V): HA 3.350 3.350 3.535 -0.185 RESID 15 (V): C 173.644 173.644 177.504 -3.860 RESID 15 (V): CA 66.608 66.608 67.897 -1.289 RESID 15 (V): CB 28.692 28.692 31.660 -2.968 RESID 15 (V): H 7.767 7.767 7.661 0.106 RESID 16 (T): N 112.169 112.169 112.924 -0.755 RESID 16 (T): HA 4.012 4.012 3.939 0.073 RESID 16 (T): C 175.021 175.021 175.953 -0.932 RESID 16 (T): CA 63.879 63.879 65.992 -2.113 RESID 16 (T): CB 65.364 65.364 68.981 -3.617 RESID 16 (T): H 8.258 8.258 7.965 0.293 RESID 17 (Y): N 124.563 124.563 120.663 3.900 RESID 17 (Y): HA 4.265 4.265 4.282 -0.017 RESID 17 (Y): C 174.326 174.326 177.574 -3.248 RESID 17 (Y): CA 58.001 58.001 60.850 -2.849 RESID 17 (Y): CB 35.252 35.252 38.535 -3.283 RESID 17 (Y): H 8.280 8.280 7.656 0.624 RESID 18 (L): N 119.213 119.213 118.541 0.672 RESID 18 (L): HA 3.630 3.630 3.929 -0.299 RESID 18 (L): C 172.858 172.858 177.897 -5.039 RESID 18 (L): CA 54.171 54.171 56.785 -2.614 RESID 18 (L): CB 38.310 38.310 41.590 -3.280 RESID 18 (L): H 8.394 8.394 8.254 0.140 RESID 19 (Q): N 114.782 114.782 113.785 0.997 RESID 19 (Q): HA 4.582 4.582 4.334 0.248 RESID 19 (Q): C 172.754 172.754 175.711 -2.957 RESID 19 (Q): CA 52.320 52.320 55.178 -2.858 RESID 19 (Q): CB 27.954 27.954 29.766 -1.812 RESID 19 (Q): H 7.319 7.319 7.504 -0.185 RESID 20 (A): N 126.473 126.473 124.039 2.434 RESID 20 (A): HA 4.494 4.494 4.552 -0.058 RESID 20 (A): C 171.072 171.072 175.455 -4.383 RESID 20 (A): CA 48.862 48.862 50.101 -1.239 RESID 20 (A): CB 15.610 15.610 18.571 -2.961 RESID 20 (A): H 7.292 7.292 7.106 0.186 RESID 21 (P): HA 4.440 4.440 4.406 0.034 RESID 21 (P): C 174.052 174.052 176.898 -2.846 RESID 21 (P): CA 59.522 59.522 61.883 -2.361 RESID 21 (P): CB 29.853 29.853 32.585 -2.732 RESID 22 (N): N 117.448 117.448 116.668 0.780 RESID 22 (N): HA 4.754 4.754 4.436 0.318 RESID 22 (N): C 173.299 173.299 175.398 -2.099 RESID 22 (N): CA 51.478 51.478 55.321 -3.843 RESID 22 (N): CB 35.291 35.291 38.195 -2.904 RESID 22 (N): H 8.466 8.466 8.588 -0.122 RESID 23 (N): N 113.171 113.171 116.326 -3.155 RESID 23 (N): HA 4.555 4.555 4.757 -0.202 RESID 23 (N): C 172.210 172.210 174.448 -2.238 RESID 23 (N): CA 50.626 50.626 52.624 -1.998 RESID 23 (N): CB 34.278 34.278 38.096 -3.818 RESID 23 (N): H 8.187 8.187 8.125 0.062 RESID 24 (A): N 122.578 122.578 123.636 -1.058 RESID 24 (A): HA 4.394 4.394 4.306 0.088 RESID 24 (A): C 173.708 173.708 175.706 -1.998 RESID 24 (A): CA 49.696 49.696 52.489 -2.793 RESID 24 (A): CB 18.288 18.288 20.198 -1.910 RESID 24 (A): H 7.381 7.381 7.293 0.088 RESID 25 (S): N 115.237 115.237 116.374 -1.137 RESID 25 (S): HA 4.922 4.922 4.837 0.085 RESID 25 (S): C 181.107 181.107 171.982 9.125 RESID 25 (S): CA 53.033 53.033 55.557 -2.524 RESID 25 (S): CB 61.549 61.549 64.675 -3.126 RESID 25 (S): H 8.649 8.649 8.602 0.047 RESID 26 (P): HA 4.014 4.014 4.262 -0.248 RESID 26 (P): CA 57.292 57.292 62.110 -4.818 RESID 26 (P): CB 27.450 27.450 30.822 -3.372 RESID 27 (P): HA 4.881 4.881 4.562 0.319 RESID 27 (P): CA 58.500 58.500 61.572 -3.072 RESID 27 (P): CB 28.489 28.489 31.368 -2.879 RESID 28 (P): HA 4.421 4.421 4.208 0.213 RESID 28 (P): CA 64.505 64.505 67.088 -2.583 RESID 28 (P): CB 26.217 26.217 29.344 -3.127 RESID 29 (P): HA 4.477 4.477 4.286 0.191 RESID 29 (P): C 177.330 177.330 178.972 -1.642 RESID 29 (P): CA 62.883 62.883 65.621 -2.738 RESID 29 (P): CB 28.301 28.301 30.971 -2.670 RESID 30 (C): N 114.694 114.694 117.657 -2.963 RESID 30 (C): HA 4.456 4.456 4.245 0.211 RESID 30 (C): C 172.260 172.260 176.854 -4.594 RESID 30 (C): CA 55.585 55.585 61.761 -6.176 RESID 30 (C): CB 34.602 34.602 26.042 8.560 RESID 30 (C): H 7.637 7.637 7.700 -0.063 RESID 31 (C): N 116.335 116.335 120.660 -4.325 RESID 31 (C): HA 4.607 4.607 4.078 0.529 RESID 31 (C): C 174.401 174.401 177.291 -2.890 RESID 31 (C): CA 51.858 51.858 63.101 -11.243 RESID 31 (C): CB 29.979 29.979 25.750 4.229 RESID 31 (C): H 7.083 7.083 8.182 -1.099 RESID 32 (A): N 121.738 121.738 121.345 0.393 RESID 32 (A): HA 4.070 4.070 3.987 0.083 RESID 32 (A): C 177.730 177.730 179.341 -1.611 RESID 32 (A): CA 52.557 52.557 55.222 -2.666 RESID 32 (A): CB 15.204 15.204 18.002 -2.798 RESID 32 (A): H 8.481 8.481 8.395 0.086 RESID 33 (G): N 108.715 108.715 106.655 2.060 RESID 33 (G): C 172.825 172.825 176.166 -3.341 RESID 33 (G): CA 44.748 44.748 47.075 -2.327 RESID 33 (G): H 7.683 7.683 7.658 0.025 RESID 34 (V): N 121.079 121.079 120.966 0.113 RESID 34 (V): HA 3.489 3.489 3.592 -0.103 RESID 34 (V): C 174.764 174.764 178.271 -3.507 RESID 34 (V): CA 63.930 63.930 65.796 -1.866 RESID 34 (V): CB 29.037 29.037 31.677 -2.640 RESID 34 (V): H 8.085 8.085 7.517 0.568 RESID 35 (K): N 117.845 117.845 118.743 -0.898 RESID 35 (K): HA 3.814 3.814 4.075 -0.261 RESID 35 (K): C 176.677 176.677 179.121 -2.444 RESID 35 (K): CA 57.849 57.849 59.081 -1.232 RESID 35 (K): CB 29.635 29.635 31.938 -2.303 RESID 35 (K): H 8.089 8.089 7.529 0.560 RESID 36 (K): N 120.507 120.507 120.777 -0.270 RESID 36 (K): HA 3.946 3.946 4.094 -0.148 RESID 36 (K): C 176.481 176.481 178.865 -2.384 RESID 36 (K): CA 56.889 56.889 58.571 -1.682 RESID 36 (K): CB 29.999 29.999 32.138 -2.139 RESID 36 (K): H 7.940 7.940 7.838 0.102 RESID 37 (L): N 121.929 121.929 119.850 2.079 RESID 37 (L): HA 4.012 4.012 4.131 -0.119 RESID 37 (L): C 175.490 175.490 178.388 -2.898 RESID 37 (L): CA 55.567 55.567 56.822 -1.255 RESID 37 (L): CB 38.621 38.621 40.721 -2.100 RESID 37 (L): H 7.882 7.882 7.675 0.207 RESID 38 (L): N 117.061 117.061 119.502 -2.441 RESID 38 (L): HA 4.050 4.050 3.986 0.064 RESID 38 (L): C 177.275 177.275 178.599 -1.324 RESID 38 (L): CA 54.535 54.535 57.737 -3.202 RESID 38 (L): CB 38.448 38.448 41.546 -3.098 RESID 38 (L): H 7.812 7.812 7.447 0.365 RESID 39 (A): N 119.986 119.986 119.209 0.777 RESID 39 (A): HA 4.105 4.105 4.280 -0.175 RESID 39 (A): C 175.721 175.721 178.118 -2.397 RESID 39 (A): CA 50.910 50.910 52.742 -1.832 RESID 39 (A): CB 15.545 15.545 19.096 -3.551 RESID 39 (A): H 7.914 7.914 7.541 0.373 RESID 40 (A): N 118.015 118.015 121.328 -3.313 RESID 40 (A): HA 4.266 4.266 4.195 0.071 RESID 40 (A): C 174.416 174.416 177.915 -3.499 RESID 40 (A): CA 49.886 49.886 53.547 -3.661 RESID 40 (A): CB 16.330 16.330 19.056 -2.726 RESID 40 (A): H 7.302 7.302 7.388 -0.086 RESID 41 (A): N 122.389 122.389 120.538 1.851 RESID 41 (A): HA 4.605 4.605 4.277 0.328 RESID 41 (A): C 172.709 172.709 177.632 -4.923 RESID 41 (A): CA 47.917 47.917 52.095 -4.178 RESID 41 (A): CB 15.072 15.072 20.146 -5.074 RESID 41 (A): H 7.304 7.304 7.390 -0.086 RESID 42 (T): N 113.142 113.142 112.743 0.399 RESID 42 (T): HA 4.422 4.422 4.299 0.123 RESID 42 (T): C 172.086 172.086 175.203 -3.117 RESID 42 (T): CA 59.772 59.772 63.043 -3.271 RESID 42 (T): CB 66.992 66.992 69.272 -2.280 RESID 42 (T): H 8.663 8.663 8.150 0.513 RESID 43 (T): N 111.501 111.501 112.769 -1.268 RESID 43 (T): HA 4.704 4.704 4.601 0.103 RESID 43 (T): C 172.283 172.283 175.099 -2.816 RESID 43 (T): CA 56.869 56.869 59.614 -2.745 RESID 43 (T): CB 69.211 69.211 71.976 -2.765 RESID 43 (T): H 7.705 7.705 7.524 0.181 RESID 44 (T): N 119.157 119.157 115.423 3.734 RESID 44 (T): HA 3.861 3.861 4.318 -0.457 RESID 44 (T): CA 66.420 66.420 66.903 -0.483 RESID 44 (T): CB 63.702 63.702 67.862 -4.160 RESID 44 (T): H 9.305 9.305 8.533 0.772 RESID 45 (P): HA 4.345 4.345 4.600 -0.255 RESID 45 (P): C 177.238 177.238 178.209 -0.971 RESID 45 (P): CA 63.192 63.192 65.065 -1.873 RESID 45 (P): CB 28.232 28.232 31.394 -3.162 RESID 46 (D): N 117.412 117.412 120.090 -2.678 RESID 46 (D): HA 4.571 4.571 4.450 0.121 RESID 46 (D): C 175.358 175.358 177.518 -2.160 RESID 46 (D): CA 54.436 54.436 56.659 -2.223 RESID 46 (D): CB 37.884 37.884 40.348 -2.464 RESID 46 (D): H 7.238 7.238 8.311 -1.073 RESID 47 (R): N 122.342 122.342 118.608 3.734 RESID 47 (R): HA 3.754 3.754 3.968 -0.214 RESID 47 (R): C 176.688 176.688 178.210 -1.522 RESID 47 (R): CA 57.351 57.351 59.007 -1.656 RESID 47 (R): CB 26.606 26.606 29.682 -3.076 RESID 47 (R): H 8.383 8.383 7.476 0.907 RESID 48 (Q): N 120.813 120.813 118.851 1.962 RESID 48 (Q): HA 3.650 3.650 4.051 -0.401 RESID 48 (Q): C 175.354 175.354 177.906 -2.552 RESID 48 (Q): CA 56.742 56.742 58.730 -1.988 RESID 48 (Q): CB 25.406 25.406 28.010 -2.604 RESID 48 (Q): H 8.176 8.176 7.789 0.387 RESID 49 (A): N 122.476 122.476 121.593 0.883 RESID 49 (A): HA 4.224 4.224 3.955 0.269 RESID 49 (A): C 177.581 177.581 179.114 -1.533 RESID 49 (A): CA 52.410 52.410 54.792 -2.382 RESID 49 (A): CB 15.305 15.305 17.931 -2.626 RESID 49 (A): H 8.079 8.079 7.648 0.431 RESID 50 (A): N 121.104 121.104 120.214 0.890 RESID 50 (A): HA 3.686 3.686 3.969 -0.283 RESID 50 (A): C 175.478 175.478 178.776 -3.298 RESID 50 (A): CA 53.344 53.344 55.193 -1.849 RESID 50 (A): CB 14.032 14.032 17.867 -3.835 RESID 50 (A): H 8.494 8.494 7.665 0.829 RESID 51 (C): N 117.063 117.063 116.914 0.149 RESID 51 (C): HA 4.091 4.091 4.176 -0.085 RESID 51 (C): C 173.692 173.692 176.678 -2.986 RESID 51 (C): CA 57.660 57.660 61.347 -3.687 RESID 51 (C): CB 34.278 34.278 25.662 8.616 RESID 51 (C): H 7.466 7.466 8.004 -0.538 RESID 52 (N): N 120.867 120.867 118.050 2.817 RESID 52 (N): HA 4.403 4.403 4.503 -0.100 RESID 52 (N): C 176.290 176.290 177.161 -0.871 RESID 52 (N): CA 54.177 54.177 56.362 -2.185 RESID 52 (N): CB 36.302 36.302 37.953 -1.651 RESID 52 (N): H 8.164 8.164 7.500 0.664 RESID 53 (C): N 119.542 119.542 119.853 -0.311 RESID 53 (C): HA 4.543 4.543 4.335 0.208 RESID 53 (C): C 175.294 175.294 177.250 -1.956 RESID 53 (C): CA 53.637 53.637 62.609 -8.972 RESID 53 (C): CB 34.302 34.302 26.418 7.884 RESID 53 (C): H 8.974 8.974 8.001 0.973 RESID 54 (L): N 124.510 124.510 118.868 5.642 RESID 54 (L): HA 3.964 3.964 3.883 0.081 RESID 54 (L): C 175.082 175.082 179.117 -4.035 RESID 54 (L): CA 55.725 55.725 58.046 -2.321 RESID 54 (L): CB 39.035 39.035 41.398 -2.363 RESID 54 (L): H 8.794 8.794 8.016 0.778 RESID 55 (K): N 120.615 120.615 118.912 1.703 RESID 55 (K): HA 3.929 3.929 4.100 -0.171 RESID 55 (K): C 176.860 176.860 178.358 -1.498 RESID 55 (K): CA 57.089 57.089 59.398 -2.309 RESID 55 (K): CB 30.420 30.420 32.059 -1.639 RESID 55 (K): H 8.119 8.119 7.573 0.546 RESID 56 (S): N 113.653 113.653 115.731 -2.078 RESID 56 (S): HA 4.202 4.202 4.294 -0.092 RESID 56 (S): C 175.009 175.009 176.752 -1.743 RESID 56 (S): CA 58.397 58.397 61.045 -2.648 RESID 56 (S): CB 60.063 60.063 62.868 -2.805 RESID 56 (S): H 7.746 7.746 7.409 0.337 RESID 57 (A): N 125.184 125.184 124.834 0.350 RESID 57 (A): HA 4.073 4.073 4.079 -0.006 RESID 57 (A): C 177.735 177.735 179.651 -1.916 RESID 57 (A): CA 52.222 52.222 54.576 -2.354 RESID 57 (A): CB 14.710 14.710 18.145 -3.435 RESID 57 (A): H 8.370 8.370 8.635 -0.265 RESID 58 (A): N 119.288 119.288 121.331 -2.043 RESID 58 (A): HA 3.873 3.873 4.086 -0.213 RESID 58 (A): C 176.201 176.201 179.889 -3.688 RESID 58 (A): CA 52.154 52.154 54.792 -2.638 RESID 58 (A): CB 13.944 13.944 18.249 -4.305 RESID 58 (A): H 8.355 8.355 7.772 0.583 RESID 59 (G): N 101.896 101.896 104.712 -2.816 RESID 59 (G): C 171.619 171.619 175.588 -3.969 RESID 59 (G): CA 43.245 43.245 46.189 -2.944 RESID 59 (G): H 7.613 7.613 7.891 -0.278 RESID 60 (S): N 114.297 114.297 115.849 -1.552 RESID 60 (S): HA 4.548 4.548 4.354 0.194 RESID 60 (S): C 171.232 171.232 174.687 -3.455 RESID 60 (S): CA 55.817 55.817 59.452 -3.635 RESID 60 (S): CB 61.793 61.793 63.543 -1.750 RESID 60 (S): H 7.570 7.570 7.691 -0.121 RESID 61 (I): N 125.096 125.096 123.953 1.143 RESID 61 (I): HA 4.272 4.272 4.330 -0.058 RESID 61 (I): C 170.966 170.966 174.425 -3.459 RESID 61 (I): CA 56.364 56.364 58.735 -2.371 RESID 61 (I): CB 36.307 36.307 37.938 -1.631 RESID 61 (I): H 7.222 7.222 7.615 -0.393 RESID 62 (P): HA 4.317 4.317 4.453 -0.136 RESID 62 (P): C 173.935 173.935 176.328 -2.393 RESID 62 (P): CA 60.634 60.634 63.394 -2.760 RESID 62 (P): CB 29.399 29.399 31.525 -2.126 RESID 63 (K): N 115.837 115.837 117.601 -1.764 RESID 63 (K): HA 3.916 3.916 3.874 0.042 RESID 63 (K): C 172.800 172.800 176.266 -3.466 RESID 63 (K): CA 53.303 53.303 56.284 -2.981 RESID 63 (K): CB 26.973 26.973 29.802 -2.829 RESID 63 (K): H 8.584 8.584 8.540 0.044 RESID 64 (L): N 118.672 118.672 120.230 -1.558 RESID 64 (L): HA 3.625 3.625 4.354 -0.729 RESID 64 (L): C 173.690 173.690 177.519 -3.829 RESID 64 (L): CA 53.929 53.929 55.781 -1.852 RESID 64 (L): CB 39.878 39.878 42.157 -2.279 RESID 64 (L): H 7.116 7.116 7.578 -0.462 RESID 65 (N): N 125.562 125.562 121.837 3.725 RESID 65 (N): HA 4.879 4.879 5.025 -0.146 RESID 65 (N): C 174.338 174.338 175.646 -1.308 RESID 65 (N): CA 48.862 48.862 52.112 -3.250 RESID 65 (N): CB 34.238 34.238 39.636 -5.399 RESID 65 (N): H 9.348 9.348 8.167 1.181 RESID 66 (T): N 118.448 118.448 117.238 1.210 RESID 66 (T): HA 3.840 3.840 3.982 -0.142 RESID 66 (T): C 174.820 174.820 175.581 -0.761 RESID 66 (T): CA 62.576 62.576 65.034 -2.458 RESID 66 (T): CB 65.348 65.348 68.954 -3.606 RESID 66 (T): H 8.735 8.735 8.650 0.085 RESID 67 (N): N 121.545 121.545 118.851 2.694 RESID 67 (N): HA 4.460 4.460 4.473 -0.013 RESID 67 (N): C 174.825 174.825 177.391 -2.566 RESID 67 (N): CA 53.781 53.781 56.131 -2.350 RESID 67 (N): CB 35.495 35.495 38.165 -2.670 RESID 67 (N): H 8.229 8.229 8.416 -0.187 RESID 68 (N): N 122.399 122.399 118.438 3.961 RESID 68 (N): HA 4.463 4.463 4.475 -0.012 RESID 68 (N): C 175.357 175.357 176.131 -0.774 RESID 68 (N): CA 52.009 52.009 55.734 -3.725 RESID 68 (N): CB 32.853 32.853 38.139 -5.285 RESID 68 (N): H 7.153 7.153 7.872 -0.719 RESID 69 (A): N 123.588 123.588 119.127 4.461 RESID 69 (A): HA 3.930 3.930 4.207 -0.277 RESID 69 (A): C 175.919 175.919 178.345 -2.426 RESID 69 (A): CA 53.087 53.087 54.259 -1.172 RESID 69 (A): CB 14.867 14.867 18.488 -3.621 RESID 69 (A): H 7.942 7.942 7.432 0.510 RESID 70 (A): N 117.736 117.736 119.461 -1.725 RESID 70 (A): HA 4.250 4.250 4.363 -0.113 RESID 70 (A): C 176.704 176.704 178.595 -1.891 RESID 70 (A): CA 51.706 51.706 54.290 -2.584 RESID 70 (A): CB 15.507 15.507 19.323 -3.816 RESID 70 (A): H 7.574 7.574 7.411 0.163 RESID 71 (A): N 117.858 117.858 120.703 -2.845 RESID 71 (A): HA 4.321 4.321 4.401 -0.080 RESID 71 (A): C 175.190 175.190 179.164 -3.974 RESID 71 (A): CA 50.142 50.142 53.568 -3.426 RESID 71 (A): CB 16.908 16.908 18.327 -1.419 RESID 71 (A): H 7.676 7.676 7.479 0.197 RESID 72 (L): N 117.566 117.566 121.818 -4.252 RESID 72 (L): HA 4.097 4.097 3.772 0.325 RESID 72 (L): C 170.406 170.406 175.353 -4.947 RESID 72 (L): CA 57.688 57.688 59.947 -2.259 RESID 72 (L): CB 36.632 36.632 40.093 -3.461 RESID 72 (L): H 7.494 7.494 7.752 -0.258 RESID 73 (P): HA 3.793 3.793 4.279 -0.486 RESID 73 (P): C 176.416 176.416 179.052 -2.636 RESID 73 (P): CA 64.431 64.431 65.585 -1.154 RESID 73 (P): CB 27.928 27.928 30.863 -2.935 RESID 74 (G): N 106.170 106.170 107.506 -1.336 RESID 74 (G): C 176.081 176.081 177.132 -1.051 RESID 74 (G): CA 44.577 44.577 46.999 -2.422 RESID 74 (G): H 8.374 8.374 7.939 0.435 RESID 75 (K): N 121.379 121.379 120.690 0.689 RESID 75 (K): HA 4.162 4.162 4.078 0.084 RESID 75 (K): C 175.735 175.735 177.841 -2.106 RESID 75 (K): CA 56.053 56.053 58.768 -2.715 RESID 75 (K): CB 30.087 30.087 31.944 -1.857 RESID 75 (K): H 8.417 8.417 8.572 -0.155 RESID 76 (C): N 115.021 115.021 114.187 0.834 RESID 76 (C): HA 4.895 4.895 4.521 0.374 RESID 76 (C): C 172.300 172.300 175.773 -3.473 RESID 76 (C): CA 49.730 49.730 59.272 -9.542 RESID 76 (C): CB 32.817 32.817 27.449 5.368 RESID 76 (C): H 7.756 7.756 8.064 -0.308 RESID 77 (G): N 109.352 109.352 107.297 2.055 RESID 77 (G): C 171.753 171.753 173.991 -2.238 RESID 77 (G): CA 43.794 43.794 44.901 -1.107 RESID 77 (G): H 7.894 7.894 7.967 -0.073 RESID 78 (V): N 115.528 115.528 117.216 -1.688 RESID 78 (V): HA 4.491 4.491 4.362 0.129 RESID 78 (V): C 171.256 171.256 174.783 -3.527 RESID 78 (V): CA 56.800 56.800 61.811 -5.011 RESID 78 (V): CB 31.741 31.741 32.505 -0.764 RESID 78 (V): H 8.137 8.137 7.469 0.668 RESID 79 (S): N 116.418 116.418 119.162 -2.744 RESID 79 (S): HA 4.583 4.583 4.654 -0.071 RESID 79 (S): C 170.681 170.681 174.136 -3.455 RESID 79 (S): CA 54.258 54.258 57.683 -3.425 RESID 79 (S): CB 61.468 61.468 64.067 -2.599 RESID 79 (S): H 8.124 8.124 8.226 -0.102 RESID 80 (I): N 120.257 120.257 120.681 -0.424 RESID 80 (I): HA 4.639 4.639 4.478 0.161 RESID 80 (I): C 172.830 172.830 173.936 -1.106 RESID 80 (I): CA 55.333 55.333 58.733 -3.400 RESID 80 (I): CB 38.093 38.093 38.984 -0.891 RESID 80 (I): H 8.089 8.089 7.981 0.108 RESID 81 (P): HA 4.547 4.547 4.260 0.287 RESID 81 (P): C 171.325 171.325 175.758 -4.433 RESID 81 (P): CA 60.903 60.903 64.746 -3.843 RESID 81 (P): CB 27.693 27.693 31.986 -4.293 RESID 82 (Y): N 115.259 115.259 117.034 -1.775 RESID 82 (Y): HA 4.732 4.732 4.835 -0.103 RESID 82 (Y): C 170.187 170.187 173.907 -3.720 RESID 82 (Y): CA 51.930 51.930 54.376 -2.446 RESID 82 (Y): CB 37.275 37.275 40.605 -3.330 RESID 82 (Y): H 6.642 6.642 6.929 -0.287 RESID 83 (K): N 116.992 116.992 119.358 -2.366 RESID 83 (K): HA 4.464 4.464 4.538 -0.074 RESID 83 (K): C 174.342 174.342 174.951 -0.609 RESID 83 (K): CA 51.653 51.653 55.102 -3.449 RESID 83 (K): CB 31.513 31.513 35.218 -3.705 RESID 83 (K): H 8.301 8.301 8.363 -0.062 RESID 84 (I): N 126.906 126.906 123.115 3.791 RESID 84 (I): HA 3.913 3.913 4.263 -0.350 RESID 84 (I): C 170.945 170.945 175.128 -4.183 RESID 84 (I): CA 59.761 59.761 61.694 -1.933 RESID 84 (I): CB 33.534 33.534 37.163 -3.629 RESID 84 (I): H 9.304 9.304 8.625 0.679 RESID 85 (S): N 120.246 120.246 121.382 -1.136 RESID 85 (S): HA 4.563 4.563 4.842 -0.279 RESID 85 (S): C 171.695 171.695 174.970 -3.275 RESID 85 (S): CA 53.394 53.394 57.476 -4.082 RESID 85 (S): CB 61.638 61.638 66.615 -4.977 RESID 85 (S): H 7.256 7.256 8.101 -0.845 RESID 86 (T): N 115.458 115.458 115.111 0.347 RESID 86 (T): HA 4.147 4.147 4.199 -0.052 RESID 86 (T): C 172.663 172.663 174.892 -2.229 RESID 86 (T): CA 61.527 61.527 64.304 -2.777 RESID 86 (T): CB 65.858 65.858 68.903 -3.045 RESID 86 (T): H 8.819 8.819 8.608 0.211 RESID 87 (S): N 114.029 114.029 115.630 -1.601 RESID 87 (S): HA 4.524 4.524 4.596 -0.072 RESID 87 (S): C 172.010 172.010 174.571 -2.561 RESID 87 (S): CA 55.408 55.408 59.093 -3.685 RESID 87 (S): CB 61.144 61.144 63.733 -2.589 RESID 87 (S): H 8.239 8.239 7.971 0.268 RESID 88 (T): N 120.831 120.831 119.337 1.494 RESID 88 (T): HA 3.808 3.808 4.314 -0.506 RESID 88 (T): C 181.273 181.273 173.718 7.555 RESID 88 (T): CA 61.409 61.409 62.781 -1.372 RESID 88 (T): CB 67.556 67.556 69.547 -1.991 RESID 88 (T): H 7.142 7.142 7.188 -0.046 RESID 89 (N): N 124.818 124.818 124.852 -0.034 RESID 89 (N): HA 4.819 4.819 4.724 0.095 RESID 89 (N): C 173.325 173.325 174.908 -1.583 RESID 89 (N): CA 48.483 48.483 52.788 -4.305 RESID 89 (N): CB 34.958 34.958 38.864 -3.906 RESID 89 (N): H 8.754 8.754 8.658 0.096 RESID 90 (C): N 123.361 123.361 123.240 0.121 RESID 90 (C): HA 4.174 4.174 4.034 0.140 RESID 90 (C): C 172.573 172.573 176.011 -3.438 RESID 90 (C): CA 54.158 54.158 60.736 -6.578 RESID 90 (C): CB 36.687 36.687 26.234 10.453 RESID 90 (C): H 8.790 8.790 8.406 0.384 RESID 91 (N): N 115.199 115.199 115.525 -0.326 RESID 91 (N): HA 4.578 4.578 4.514 0.064 RESID 91 (N): C 173.584 173.584 176.228 -2.644 RESID 91 (N): CA 52.264 52.264 54.509 -2.245 RESID 91 (N): CB 35.690 35.690 38.213 -2.523 RESID 91 (N): H 8.320 8.320 8.660 -0.340 RESID 92 (T): N 107.497 107.497 112.046 -4.549 RESID 92 (T): HA 4.388 4.388 4.274 0.114 RESID 92 (T): C 171.702 171.702 175.369 -3.667 RESID 92 (T): CA 58.280 58.280 62.262 -3.982 RESID 92 (T): CB 66.107 66.107 69.068 -2.961 RESID 92 (T): H 7.338 7.338 7.628 -0.290 RESID 93 (V): N 123.151 123.151 122.386 0.765 RESID 93 (V): HA 3.667 3.667 3.873 -0.206 RESID 93 (V): C 172.207 172.207 176.022 -3.815 RESID 93 (V): CA 59.846 59.846 63.932 -4.086 RESID 93 (V): CB 29.999 29.999 32.320 -2.321 RESID 93 (V): H 6.806 6.806 7.278 -0.472 RESID 94 (R): N 127.129 127.129 125.396 1.733 RESID 94 (R): HA 4.339 4.339 4.349 -0.010 RESID 94 (R): C 171.859 171.859 176.667 -4.808 RESID 94 (R): CA 52.395 52.395 56.317 -3.922 RESID 94 (R): CB 26.973 26.973 30.655 -3.682 RESID 94 (R): H 8.201 8.201 8.506 -0.305 N HA C CA CB H RESID 3 (S): 0.604 0.092 -2.665 -3.092 -2.596 0.224 RESID 4 (C): -6.187 0.317 -1.908 -8.389 3.835 0.057 RESID 5 (G): 3.526 ----- -1.243 -2.848 ----- 0.742 RESID 6 (T): 2.836 -0.301 -3.609 -2.420 -3.503 -0.137 RESID 7 (V): -2.278 -0.382 -3.729 -1.509 -2.548 -0.121 RESID 8 (S): -2.194 -0.311 -2.124 -1.682 -3.800 0.308 RESID 9 (A): -0.048 0.022 -1.063 -2.329 -2.859 0.014 RESID 10 (D): 0.707 -0.032 -4.918 -3.266 -5.837 0.276 RESID 11 (L): -2.415 -0.269 -2.580 -5.022 -1.120 0.482 RESID 12 (A): 0.198 0.143 -2.634 -2.306 -3.124 -0.657 RESID 13 (P): ----- 0.209 -1.771 -2.400 -2.467 ----- RESID 14 (C): -2.543 0.031 -4.330 -8.387 12.016 1.318 RESID 15 (V): 1.007 -0.185 -3.860 -1.289 -2.968 0.106 RESID 16 (T): -0.755 0.073 -0.932 -2.113 -3.617 0.293 RESID 17 (Y): 3.900 -0.017 -3.248 -2.849 -3.283 0.624 RESID 18 (L): 0.672 -0.299 -5.039 -2.614 -3.280 0.140 RESID 19 (Q): 0.997 0.248 -2.957 -2.858 -1.812 -0.185 RESID 20 (A): 2.434 -0.058 -4.383 -1.239 -2.961 0.186 RESID 21 (P): ----- 0.034 -2.846 -2.361 -2.732 ----- RESID 22 (N): 0.780 0.318 -2.099 -3.843 -2.904 -0.122 RESID 23 (N): -3.155 -0.202 -2.238 -1.998 -3.818 0.062 RESID 24 (A): -1.058 0.088 -1.998 -2.793 -1.910 0.088 RESID 25 (S): -1.137 0.085 9.125 -2.524 -3.126 0.047 RESID 26 (P): ----- -0.248 ----- -4.818 -3.372 ----- RESID 27 (P): ----- 0.319 ----- -3.072 -2.879 ----- RESID 28 (P): ----- 0.213 ----- -2.583 -3.127 ----- RESID 29 (P): ----- 0.191 -1.642 -2.738 -2.670 ----- RESID 30 (C): -2.963 0.211 -4.594 -6.176 8.560 -0.063 RESID 31 (C): -4.325 0.529 -2.890 -11.243 4.229 -1.099 RESID 32 (A): 0.393 0.083 -1.611 -2.666 -2.798 0.086 RESID 33 (G): 2.060 ----- -3.341 -2.327 ----- 0.025 RESID 34 (V): 0.113 -0.103 -3.507 -1.866 -2.640 0.568 RESID 35 (K): -0.898 -0.261 -2.444 -1.232 -2.303 0.560 RESID 36 (K): -0.270 -0.148 -2.384 -1.682 -2.139 0.102 RESID 37 (L): 2.079 -0.119 -2.898 -1.255 -2.100 0.207 RESID 38 (L): -2.441 0.064 -1.324 -3.202 -3.098 0.365 RESID 39 (A): 0.777 -0.175 -2.397 -1.832 -3.551 0.373 RESID 40 (A): -3.313 0.071 -3.499 -3.661 -2.726 -0.086 RESID 41 (A): 1.851 0.328 -4.923 -4.178 -5.074 -0.086 RESID 42 (T): 0.399 0.123 -3.117 -3.271 -2.280 0.513 RESID 43 (T): -1.268 0.103 -2.816 -2.745 -2.765 0.181 RESID 44 (T): 3.734 -0.457 ----- -0.483 -4.160 0.772 RESID 45 (P): ----- -0.255 -0.971 -1.873 -3.162 ----- RESID 46 (D): -2.678 0.121 -2.160 -2.223 -2.464 -1.073 RESID 47 (R): 3.734 -0.214 -1.522 -1.656 -3.076 0.907 RESID 48 (Q): 1.962 -0.401 -2.552 -1.988 -2.604 0.387 RESID 49 (A): 0.883 0.269 -1.533 -2.382 -2.626 0.431 RESID 50 (A): 0.890 -0.283 -3.298 -1.849 -3.835 0.829 RESID 51 (C): 0.149 -0.085 -2.986 -3.687 8.616 -0.538 RESID 52 (N): 2.817 -0.100 -0.871 -2.185 -1.651 0.664 RESID 53 (C): -0.311 0.208 -1.956 -8.972 7.884 0.973 RESID 54 (L): 5.642 0.081 -4.035 -2.321 -2.363 0.778 RESID 55 (K): 1.703 -0.171 -1.498 -2.309 -1.639 0.546 RESID 56 (S): -2.078 -0.092 -1.743 -2.648 -2.805 0.337 RESID 57 (A): 0.350 -0.006 -1.916 -2.354 -3.435 -0.265 RESID 58 (A): -2.043 -0.213 -3.688 -2.638 -4.305 0.583 RESID 59 (G): -2.816 ----- -3.969 -2.944 ----- -0.278 RESID 60 (S): -1.552 0.194 -3.455 -3.635 -1.750 -0.121 RESID 61 (I): 1.143 -0.058 -3.459 -2.371 -1.631 -0.393 RESID 62 (P): ----- -0.136 -2.393 -2.760 -2.126 ----- RESID 63 (K): -1.764 0.042 -3.466 -2.981 -2.829 0.044 RESID 64 (L): -1.558 -0.729 -3.829 -1.852 -2.279 -0.462 RESID 65 (N): 3.725 -0.146 -1.308 -3.250 -5.399 1.181 RESID 66 (T): 1.210 -0.142 -0.761 -2.458 -3.606 0.085 RESID 67 (N): 2.694 -0.013 -2.566 -2.350 -2.670 -0.187 RESID 68 (N): 3.961 -0.012 -0.774 -3.725 -5.285 -0.719 RESID 69 (A): 4.461 -0.277 -2.426 -1.172 -3.621 0.510 RESID 70 (A): -1.725 -0.113 -1.891 -2.584 -3.816 0.163 RESID 71 (A): -2.845 -0.080 -3.974 -3.426 -1.419 0.197 RESID 72 (L): -4.252 0.325 -4.947 -2.259 -3.461 -0.258 RESID 73 (P): ----- -0.486 -2.636 -1.154 -2.935 ----- RESID 74 (G): -1.336 ----- -1.051 -2.422 ----- 0.435 RESID 75 (K): 0.689 0.084 -2.106 -2.715 -1.857 -0.155 RESID 76 (C): 0.834 0.374 -3.473 -9.542 5.368 -0.308 RESID 77 (G): 2.055 ----- -2.238 -1.107 ----- -0.073 RESID 78 (V): -1.688 0.129 -3.527 -5.011 -0.764 0.668 RESID 79 (S): -2.744 -0.071 -3.455 -3.425 -2.599 -0.102 RESID 80 (I): -0.424 0.161 -1.106 -3.400 -0.891 0.108 RESID 81 (P): ----- 0.287 -4.433 -3.843 -4.293 ----- RESID 82 (Y): -1.775 -0.103 -3.720 -2.446 -3.330 -0.287 RESID 83 (K): -2.366 -0.074 -0.609 -3.449 -3.705 -0.062 RESID 84 (I): 3.791 -0.350 -4.183 -1.933 -3.629 0.679 RESID 85 (S): -1.136 -0.279 -3.275 -4.082 -4.977 -0.845 RESID 86 (T): 0.347 -0.052 -2.229 -2.777 -3.045 0.211 RESID 87 (S): -1.601 -0.072 -2.561 -3.685 -2.589 0.268 RESID 88 (T): 1.494 -0.506 7.555 -1.372 -1.991 -0.046 RESID 89 (N): -0.034 0.095 -1.583 -4.305 -3.906 0.096 RESID 90 (C): 0.121 0.140 -3.438 -6.578 10.453 0.384 RESID 91 (N): -0.326 0.064 -2.644 -2.245 -2.523 -0.340 RESID 92 (T): -4.549 0.114 -3.667 -3.982 -2.961 -0.290 RESID 93 (V): 0.765 -0.206 -3.815 -4.086 -2.321 -0.472 RESID 94 (R): 1.733 -0.010 -4.808 -3.922 -3.682 -0.305 DATA CS_STAT_INFO N RMS: 2.327 ppm Count: 83 Average Difference: 0.012 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 98 Average Difference: 0.004 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 3.203 ppm Count: 89 Average Difference: 2.508 +/- 2.004 ppm DATA CS_STAT_INFO CA RMS: 3.595 ppm Count: 93 Average Difference: 3.098 +/- 1.834 ppm DATA CS_STAT_INFO CB RMS: 3.836 ppm Count: 88 Average Difference: 1.987 +/- 3.300 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 83 Average Difference: -0.119 +/- 0.462 ppm